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 1g3m_1_A DATA FIRST_RESID 3 DATA SEQUENCE SELDYYEKFE EVHGILMYKD FVKYWDNVEA FQARPDDLVI ATYPKSGTTW DATA SEQUENCE VSEIVYMIYK EGDVEKCKED VIFNRIPFLE CRKENLMNGV KQLDEMNSPR DATA SEQUENCE IVKTHLPPEL LPASFWEKDC KIIYLCRNAK DVAVSFYYFF LMVAGHPNPG DATA SEQUENCE SFPEFVEKFM QGQVPYGSWY KHVKSWWEKG KSPRVLFLFY EDLKEDIRKE DATA SEQUENCE VIKLIHFLER KPSEELVDRI IHHTSFQEMK NNPSTNYTTL PDEIMNQKLS DATA SEQUENCE PFMRKGITGD WKNHFTVALN EKFDKHYEQQ MKESTLKFRT 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.744 174.600 0.239 0.000 1.055 3 S CA 0.000 58.307 58.200 0.178 0.000 1.107 3 S CB 0.000 63.286 63.200 0.143 0.000 0.593 4 E N 1.542 121.816 120.200 0.123 0.000 2.153 4 E HA -0.054 4.298 4.350 0.003 0.000 0.194 4 E C 1.887 178.593 176.600 0.177 0.000 0.988 4 E CA 1.208 57.673 56.400 0.109 0.000 0.811 4 E CB -0.325 29.388 29.700 0.020 0.000 0.746 4 E HN 0.495 nan 8.360 nan 0.000 0.466 5 L N 1.535 122.841 121.223 0.138 0.000 2.109 5 L HA -0.117 4.225 4.340 0.003 0.000 0.207 5 L C 1.860 178.837 176.870 0.178 0.000 1.086 5 L CA 1.754 56.686 54.840 0.153 0.000 0.760 5 L CB -0.495 41.618 42.059 0.091 0.000 0.910 5 L HN -0.082 nan 8.230 nan 0.000 0.437 6 D N -1.250 119.236 120.400 0.142 0.000 2.104 6 D HA -0.259 4.383 4.640 0.003 0.000 0.194 6 D C 2.115 178.394 176.300 -0.035 0.000 0.994 6 D CA 1.591 55.618 54.000 0.045 0.000 0.830 6 D CB -0.164 40.668 40.800 0.053 0.000 0.959 6 D HN 0.429 nan 8.370 nan 0.000 0.452 7 Y N -0.586 119.701 120.300 -0.022 0.000 2.224 7 Y HA -0.209 4.342 4.550 0.001 0.000 0.289 7 Y C 2.228 178.110 175.900 -0.030 0.000 1.146 7 Y CA 1.259 59.325 58.100 -0.056 0.000 1.182 7 Y CB -0.721 37.824 38.460 0.141 0.000 0.983 7 Y HN 0.117 nan 8.280 nan 0.000 0.524 8 Y N 0.997 121.354 120.300 0.094 0.000 2.224 8 Y HA -0.211 4.340 4.550 0.003 0.000 0.289 8 Y C 2.011 177.894 175.900 -0.029 0.000 1.146 8 Y CA 1.768 59.893 58.100 0.043 0.000 1.182 8 Y CB -0.330 38.152 38.460 0.037 0.000 0.983 8 Y HN 0.184 nan 8.280 nan 0.000 0.524 9 E N -0.494 119.618 120.200 -0.147 0.000 2.107 9 E HA -0.138 4.214 4.350 0.003 0.000 0.191 9 E C 1.969 178.385 176.600 -0.306 0.000 0.982 9 E CA 0.913 57.160 56.400 -0.254 0.000 0.809 9 E CB 0.087 29.712 29.700 -0.125 0.000 0.756 9 E HN 0.330 nan 8.360 nan 0.000 0.459 10 K N -0.071 120.074 120.400 -0.424 0.000 2.137 10 K HA 0.087 4.409 4.320 0.003 0.000 0.202 10 K C 0.729 177.023 176.600 -0.510 0.000 1.052 10 K CA 0.701 56.615 56.287 -0.623 0.000 0.961 10 K CB 0.141 31.960 32.500 -1.134 0.000 0.741 10 K HN 0.042 nan 8.250 nan 0.000 0.452 11 F N 0.342 120.194 119.950 -0.164 0.000 2.556 11 F HA 0.419 4.949 4.527 0.005 0.000 0.327 11 F C 0.240 175.958 175.800 -0.137 0.000 1.059 11 F CA -1.223 56.675 58.000 -0.170 0.000 0.953 11 F CB 2.024 40.945 39.000 -0.132 0.000 1.227 11 F HN -0.168 nan 8.300 nan 0.000 0.478 12 E N 0.643 120.888 120.200 0.076 0.000 2.392 12 E HA 0.267 4.619 4.350 0.003 0.000 0.279 12 E C -1.822 174.738 176.600 -0.066 0.000 0.964 12 E CA -0.712 55.680 56.400 -0.014 0.000 0.777 12 E CB 2.047 31.712 29.700 -0.060 0.000 1.249 12 E HN 0.671 nan 8.360 nan 0.000 0.449 13 E N 0.875 121.032 120.200 -0.072 0.000 2.277 13 E HA 0.462 4.814 4.350 0.003 0.000 0.274 13 E C -1.222 175.250 176.600 -0.213 0.000 1.022 13 E CA -0.809 55.518 56.400 -0.122 0.000 0.853 13 E CB 2.392 32.053 29.700 -0.065 0.000 1.086 13 E HN 0.190 nan 8.360 nan 0.000 0.397 14 V N 4.203 123.930 119.914 -0.310 0.000 2.612 14 V HA 0.162 4.285 4.120 0.003 0.000 0.301 14 V C -0.710 175.181 176.094 -0.339 0.000 1.059 14 V CA -0.370 61.620 62.300 -0.516 0.000 0.886 14 V CB 0.996 32.221 31.823 -0.996 0.000 1.007 14 V HN 0.852 nan 8.190 nan 0.000 0.426 15 H N 4.300 123.264 119.070 -0.177 0.000 2.820 15 H HA -0.198 4.360 4.556 0.004 0.000 0.295 15 H C 1.421 176.720 175.328 -0.048 0.000 1.187 15 H CA 1.502 57.505 56.048 -0.074 0.000 1.144 15 H CB -1.290 28.455 29.762 -0.030 0.000 1.354 15 H HN 1.824 nan 8.280 nan 0.000 0.395 16 G N -0.753 108.056 108.800 0.015 0.000 2.179 16 G HA2 -0.293 3.669 3.960 0.003 0.000 0.260 16 G HA3 -0.293 3.669 3.960 0.003 0.000 0.260 16 G C 0.136 175.045 174.900 0.014 0.000 0.977 16 G CA 0.304 45.414 45.100 0.017 0.000 0.641 16 G HN 0.393 nan 8.290 nan 0.000 0.533 17 I N 0.909 121.475 120.570 -0.008 0.000 2.354 17 I HA 0.461 4.634 4.170 0.003 0.000 0.292 17 I C 0.635 176.698 176.117 -0.089 0.000 0.989 17 I CA -1.649 59.651 61.300 -0.001 0.000 1.188 17 I CB 1.192 39.227 38.000 0.059 0.000 1.342 17 I HN 0.081 nan 8.210 nan 0.000 0.457 18 L N 7.228 128.407 121.223 -0.074 0.000 2.525 18 L HA 0.189 4.531 4.340 0.003 0.000 0.278 18 L C -0.171 176.513 176.870 -0.309 0.000 1.218 18 L CA 0.913 55.666 54.840 -0.144 0.000 0.878 18 L CB 0.275 42.267 42.059 -0.112 0.000 1.127 18 L HN 0.702 nan 8.230 nan 0.000 0.492 19 M N 3.885 123.279 119.600 -0.344 0.000 2.578 19 M HA 0.382 4.864 4.480 0.003 0.000 0.276 19 M C -1.678 174.410 176.300 -0.353 0.000 1.245 19 M CA -0.390 54.638 55.300 -0.453 0.000 0.871 19 M CB 1.570 33.971 32.600 -0.331 0.000 1.722 19 M HN 0.332 nan 8.290 nan 0.000 0.473 20 Y N 2.365 122.444 120.300 -0.368 0.000 2.632 20 Y HA 0.057 4.609 4.550 0.003 0.000 0.329 20 Y C 1.467 177.259 175.900 -0.180 0.000 1.174 20 Y CA 0.660 58.566 58.100 -0.322 0.000 1.469 20 Y CB 0.478 38.339 38.460 -0.997 0.000 1.242 20 Y HN 0.732 nan 8.280 nan 0.000 0.540 21 K N 1.650 122.089 120.400 0.066 0.000 2.074 21 K HA -0.260 4.062 4.320 0.003 0.000 0.209 21 K C 1.112 177.781 176.600 0.115 0.000 1.048 21 K CA 2.114 58.425 56.287 0.041 0.000 0.926 21 K CB 0.036 32.518 32.500 -0.030 0.000 0.713 21 K HN 0.751 nan 8.250 nan 0.000 0.444 22 D N -0.017 120.472 120.400 0.147 0.000 2.149 22 D HA -0.172 4.470 4.640 0.003 0.000 0.198 22 D C 1.745 178.349 176.300 0.506 0.000 0.990 22 D CA 1.180 55.346 54.000 0.277 0.000 0.839 22 D CB -0.230 40.729 40.800 0.265 0.000 0.948 22 D HN 0.340 nan 8.370 nan 0.000 0.460 23 F N 0.554 120.649 119.950 0.241 0.000 2.146 23 F HA -0.141 4.389 4.527 0.005 0.000 0.298 23 F C 2.526 178.605 175.800 0.464 0.000 1.096 23 F CA 0.108 58.304 58.000 0.326 0.000 1.275 23 F CB -0.208 39.041 39.000 0.415 0.000 1.008 23 F HN -0.167 nan 8.300 nan 0.000 0.480 24 V N 0.536 120.767 119.914 0.530 0.000 2.490 24 V HA -0.324 3.798 4.120 0.003 0.000 0.250 24 V C 2.262 178.503 176.094 0.245 0.000 1.061 24 V CA 1.796 64.296 62.300 0.334 0.000 1.064 24 V CB -0.747 31.106 31.823 0.050 0.000 0.670 24 V HN 0.290 nan 8.190 nan 0.000 0.461 25 K N -0.291 120.199 120.400 0.150 0.000 2.113 25 K HA -0.196 4.126 4.320 0.003 0.000 0.208 25 K C 1.104 177.561 176.600 -0.237 0.000 1.047 25 K CA 1.895 58.120 56.287 -0.104 0.000 0.928 25 K CB -0.110 32.252 32.500 -0.229 0.000 0.716 25 K HN 0.601 nan 8.250 nan 0.000 0.446 26 Y N -1.339 119.073 120.300 0.186 0.000 2.734 26 Y HA 0.080 4.632 4.550 0.003 0.000 0.278 26 Y C 0.825 176.825 175.900 0.165 0.000 1.108 26 Y CA -0.929 57.254 58.100 0.138 0.000 1.211 26 Y CB -0.059 38.444 38.460 0.072 0.000 1.182 26 Y HN 0.211 nan 8.280 nan 0.000 0.547 27 W N 1.379 122.769 121.300 0.149 0.000 2.387 27 W HA -0.198 4.464 4.660 0.004 0.000 0.272 27 W C 0.497 177.101 176.519 0.143 0.000 1.224 27 W CA 1.641 59.069 57.345 0.139 0.000 1.210 27 W CB 0.104 29.621 29.460 0.095 0.000 1.125 27 W HN 0.314 nan 8.180 nan 0.000 0.572 28 D N -0.265 120.291 120.400 0.260 0.000 2.182 28 D HA -0.205 4.437 4.640 0.003 0.000 0.201 28 D C 1.732 178.098 176.300 0.110 0.000 0.986 28 D CA 1.106 55.218 54.000 0.186 0.000 0.847 28 D CB -0.686 40.208 40.800 0.155 0.000 0.942 28 D HN 0.184 nan 8.370 nan 0.000 0.467 29 N N 0.152 118.904 118.700 0.088 0.000 2.223 29 N HA -0.095 4.647 4.740 0.003 0.000 0.185 29 N C 1.889 177.403 175.510 0.008 0.000 1.016 29 N CA 0.446 53.528 53.050 0.053 0.000 0.863 29 N CB 0.129 38.643 38.487 0.046 0.000 0.983 29 N HN 0.107 nan 8.380 nan 0.000 0.429 30 V N 1.041 120.855 119.914 -0.166 0.000 2.346 30 V HA -0.134 3.988 4.120 0.003 0.000 0.244 30 V C 2.296 178.346 176.094 -0.072 0.000 1.037 30 V CA 1.284 63.409 62.300 -0.290 0.000 1.029 30 V CB -0.448 30.808 31.823 -0.945 0.000 0.663 30 V HN 0.167 nan 8.190 nan 0.000 0.454 31 E N 1.087 121.271 120.200 -0.025 0.000 2.070 31 E HA -0.219 4.133 4.350 0.003 0.000 0.197 31 E C 1.827 178.520 176.600 0.156 0.000 1.004 31 E CA 1.824 58.334 56.400 0.183 0.000 0.805 31 E CB -0.357 29.518 29.700 0.291 0.000 0.744 31 E HN 0.558 nan 8.360 nan 0.000 0.451 32 A N -0.557 122.333 122.820 0.116 0.000 2.337 32 A HA 0.151 4.473 4.320 0.003 0.000 0.227 32 A C 0.207 177.813 177.584 0.038 0.000 1.259 32 A CA -0.522 51.559 52.037 0.074 0.000 0.870 32 A CB -0.628 18.405 19.000 0.054 0.000 0.927 32 A HN 0.308 nan 8.150 nan 0.000 0.497 33 F N 1.262 121.181 119.950 -0.053 0.000 2.607 33 F HA 0.149 4.678 4.527 0.004 0.000 0.374 33 F C 0.287 175.984 175.800 -0.170 0.000 1.104 33 F CA 0.360 58.301 58.000 -0.098 0.000 1.296 33 F CB 0.659 39.611 39.000 -0.080 0.000 1.085 33 F HN 0.189 nan 8.300 nan 0.000 0.584 34 Q N 6.079 125.191 119.800 -1.146 0.000 2.368 34 Q HA 0.469 4.811 4.340 0.003 0.000 0.256 34 Q C -0.020 175.340 176.000 -1.066 0.000 0.980 34 Q CA -0.449 54.850 55.803 -0.840 0.000 0.887 34 Q CB 1.286 29.706 28.738 -0.530 0.000 1.221 34 Q HN 0.789 nan 8.270 nan 0.000 0.458 35 A N 3.627 126.015 122.820 -0.722 0.000 2.259 35 A HA 0.671 4.993 4.320 0.003 0.000 0.278 35 A C -0.035 177.389 177.584 -0.267 0.000 1.107 35 A CA -0.314 51.403 52.037 -0.532 0.000 0.828 35 A CB 0.745 19.300 19.000 -0.741 0.000 1.111 35 A HN 0.673 nan 8.150 nan 0.000 0.498 36 R N -0.123 120.314 120.500 -0.104 0.000 2.750 36 R HA 0.373 4.715 4.340 0.003 0.000 0.281 36 R C -2.257 174.052 176.300 0.014 0.000 0.972 36 R CA -1.756 54.318 56.100 -0.044 0.000 0.912 36 R CB 1.614 31.907 30.300 -0.011 0.000 1.187 36 R HN 0.374 nan 8.270 nan 0.000 0.464 37 P HA -0.231 nan 4.420 nan 0.000 0.217 37 P C 0.353 177.688 177.300 0.057 0.000 1.151 37 P CA 1.457 64.579 63.100 0.036 0.000 0.849 37 P CB 0.178 31.889 31.700 0.018 0.000 0.787 38 D N -2.489 117.943 120.400 0.054 0.000 2.328 38 D HA -0.013 4.629 4.640 0.003 0.000 0.226 38 D C -0.055 176.317 176.300 0.120 0.000 1.066 38 D CA 0.052 54.091 54.000 0.065 0.000 0.861 38 D CB -0.902 39.920 40.800 0.037 0.000 0.912 38 D HN 0.062 nan 8.370 nan 0.000 0.521 39 D N 0.803 121.292 120.400 0.150 0.000 2.443 39 D HA 0.192 4.834 4.640 0.003 0.000 0.239 39 D C -0.280 176.144 176.300 0.206 0.000 1.136 39 D CA -0.165 53.963 54.000 0.214 0.000 0.879 39 D CB 1.144 42.140 40.800 0.328 0.000 1.195 39 D HN 0.126 nan 8.370 nan 0.000 0.443 40 L N 3.164 124.493 121.223 0.177 0.000 2.349 40 L HA 0.365 4.707 4.340 0.003 0.000 0.278 40 L C -1.216 175.680 176.870 0.044 0.000 0.996 40 L CA -0.690 54.231 54.840 0.137 0.000 0.825 40 L CB 1.760 43.919 42.059 0.167 0.000 1.243 40 L HN 0.086 nan 8.230 nan 0.000 0.412 41 V N 6.593 126.498 119.914 -0.015 0.000 2.439 41 V HA 0.445 4.567 4.120 0.003 0.000 0.282 41 V C 0.210 176.216 176.094 -0.147 0.000 1.039 41 V CA -0.336 61.863 62.300 -0.169 0.000 0.913 41 V CB 1.461 33.069 31.823 -0.359 0.000 0.983 41 V HN 0.605 nan 8.190 nan 0.000 0.460 42 I N 4.458 124.919 120.570 -0.183 0.000 2.359 42 I HA 0.635 4.807 4.170 0.003 0.000 0.284 42 I C 0.271 176.230 176.117 -0.264 0.000 1.018 42 I CA -0.279 60.903 61.300 -0.198 0.000 1.173 42 I CB 1.438 39.342 38.000 -0.160 0.000 1.326 42 I HN 0.694 nan 8.210 nan 0.000 0.462 43 A N 4.832 127.456 122.820 -0.327 0.000 2.337 43 A HA 0.941 5.263 4.320 0.003 0.000 0.329 43 A C -0.153 177.202 177.584 -0.381 0.000 1.146 43 A CA -0.377 51.461 52.037 -0.332 0.000 0.800 43 A CB 1.307 19.977 19.000 -0.551 0.000 1.220 43 A HN 0.689 nan 8.150 nan 0.000 0.472 44 T N -1.196 113.245 114.554 -0.187 0.000 2.840 44 T HA 0.503 4.855 4.350 0.003 0.000 0.317 44 T C -0.993 173.720 174.700 0.021 0.000 1.401 44 T CA -0.519 61.435 62.100 -0.244 0.000 1.028 44 T CB 0.623 69.369 68.868 -0.203 0.000 1.317 44 T HN 0.754 nan 8.240 nan 0.000 0.495 45 Y N 2.319 122.446 120.300 -0.288 0.000 2.304 45 Y HA 0.492 5.044 4.550 0.003 0.000 0.327 45 Y C -2.474 173.124 175.900 -0.504 0.000 1.209 45 Y CA -1.741 56.033 58.100 -0.542 0.000 1.299 45 Y CB 0.849 39.080 38.460 -0.382 0.000 1.249 45 Y HN 0.476 nan 8.280 nan 0.000 0.519 46 P HA -0.082 nan 4.420 nan 0.000 0.264 46 P C -0.921 175.903 177.300 -0.793 0.000 1.179 46 P CA 0.816 63.115 63.100 -1.335 0.000 0.763 46 P CB 0.322 31.031 31.700 -1.653 0.000 0.806 47 K N -0.054 119.945 120.400 -0.668 0.000 3.129 47 K HA -0.128 4.194 4.320 0.003 0.000 0.273 47 K C 0.250 176.708 176.600 -0.236 0.000 1.123 47 K CA 0.751 56.769 56.287 -0.448 0.000 0.800 47 K CB -2.964 29.267 32.500 -0.449 0.000 1.238 47 K HN 0.409 nan 8.250 nan 0.000 0.492 48 S N -0.702 114.910 115.700 -0.147 0.000 2.557 48 S HA 0.346 4.818 4.470 0.003 0.000 0.223 48 S C 1.188 175.846 174.600 0.096 0.000 0.969 48 S CA 0.313 58.483 58.200 -0.050 0.000 0.927 48 S CB 1.030 64.223 63.200 -0.012 0.000 0.806 48 S HN 0.767 nan 8.310 nan 0.000 0.489 49 G N 1.372 110.259 108.800 0.144 0.000 2.141 49 G HA2 -0.237 3.725 3.960 0.003 0.000 0.164 49 G HA3 -0.237 3.725 3.960 0.003 0.000 0.164 49 G C 0.642 175.707 174.900 0.275 0.000 1.009 49 G CA 0.248 45.596 45.100 0.414 0.000 0.677 49 G HN 0.384 nan 8.290 nan 0.000 0.508 50 T N 0.823 115.454 114.554 0.128 0.000 2.635 50 T HA -0.193 4.159 4.350 0.003 0.000 0.267 50 T C 2.563 177.342 174.700 0.133 0.000 1.040 50 T CA 2.464 64.599 62.100 0.059 0.000 1.156 50 T CB -0.525 68.348 68.868 0.009 0.000 0.863 50 T HN 0.489 nan 8.240 nan 0.000 0.430 51 T N 0.587 115.286 114.554 0.241 0.000 2.759 51 T HA -0.136 4.216 4.350 0.003 0.000 0.269 51 T C 1.461 176.339 174.700 0.298 0.000 1.042 51 T CA 1.189 63.453 62.100 0.273 0.000 1.140 51 T CB -0.379 68.730 68.868 0.402 0.000 0.864 51 T HN 0.462 nan 8.240 nan 0.000 0.455 52 W N 1.697 123.073 121.300 0.127 0.000 2.353 52 W HA -0.087 4.575 4.660 0.003 0.000 0.319 52 W C 2.406 178.952 176.519 0.046 0.000 1.207 52 W CA 0.224 57.624 57.345 0.091 0.000 1.291 52 W CB -1.170 28.358 29.460 0.113 0.000 1.159 52 W HN 0.077 nan 8.180 nan 0.000 0.478 53 V N 0.647 120.643 119.914 0.136 0.000 2.515 53 V HA -0.244 3.878 4.120 0.003 0.000 0.250 53 V C 2.407 178.508 176.094 0.012 0.000 1.058 53 V CA 2.651 64.915 62.300 -0.059 0.000 1.064 53 V CB -0.780 30.964 31.823 -0.132 0.000 0.675 53 V HN 0.157 nan 8.190 nan 0.000 0.461 54 S N -0.129 115.602 115.700 0.051 0.000 2.359 54 S HA -0.236 4.237 4.470 0.003 0.000 0.224 54 S C 1.887 176.539 174.600 0.087 0.000 1.035 54 S CA 1.884 60.107 58.200 0.038 0.000 1.018 54 S CB -0.328 62.888 63.200 0.026 0.000 0.876 54 S HN 0.762 nan 8.310 nan 0.000 0.448 55 E N 1.207 121.482 120.200 0.124 0.000 2.150 55 E HA -0.006 4.346 4.350 0.003 0.000 0.193 55 E C 1.766 178.483 176.600 0.195 0.000 0.985 55 E CA 0.821 57.317 56.400 0.159 0.000 0.814 55 E CB -0.314 29.477 29.700 0.152 0.000 0.752 55 E HN 0.530 nan 8.360 nan 0.000 0.466 56 I N -0.565 120.095 120.570 0.151 0.000 2.179 56 I HA -0.254 3.918 4.170 0.003 0.000 0.242 56 I C 2.143 178.318 176.117 0.095 0.000 1.088 56 I CA 0.793 62.157 61.300 0.106 0.000 1.357 56 I CB -0.241 37.763 38.000 0.006 0.000 1.051 56 I HN 0.036 nan 8.210 nan 0.000 0.409 57 V N -0.013 119.944 119.914 0.072 0.000 2.343 57 V HA -0.328 3.794 4.120 0.003 0.000 0.247 57 V C 2.281 178.406 176.094 0.050 0.000 1.051 57 V CA 1.927 64.263 62.300 0.060 0.000 1.036 57 V CB -0.759 31.056 31.823 -0.013 0.000 0.654 57 V HN 0.360 nan 8.190 nan 0.000 0.451 58 Y N -0.614 119.650 120.300 -0.060 0.000 2.181 58 Y HA -0.254 4.298 4.550 0.004 0.000 0.288 58 Y C 2.621 178.545 175.900 0.040 0.000 1.146 58 Y CA 1.788 59.852 58.100 -0.060 0.000 1.164 58 Y CB -0.088 38.339 38.460 -0.055 0.000 0.982 58 Y HN 0.097 nan 8.280 nan 0.000 0.515 59 M N -0.501 119.211 119.600 0.188 0.000 2.117 59 M HA -0.241 4.241 4.480 0.003 0.000 0.262 59 M C 2.227 178.562 176.300 0.059 0.000 1.065 59 M CA 1.668 57.025 55.300 0.096 0.000 1.114 59 M CB -1.034 31.614 32.600 0.080 0.000 1.361 59 M HN 0.352 nan 8.290 nan 0.000 0.408 60 I N -1.457 119.167 120.570 0.091 0.000 2.286 60 I HA -0.342 3.830 4.170 0.003 0.000 0.248 60 I C 2.205 178.378 176.117 0.093 0.000 1.115 60 I CA 1.474 62.825 61.300 0.086 0.000 1.392 60 I CB -0.555 37.516 38.000 0.118 0.000 1.065 60 I HN 0.214 nan 8.210 nan 0.000 0.418 61 Y N 0.900 121.123 120.300 -0.128 0.000 2.293 61 Y HA -0.137 4.415 4.550 0.004 0.000 0.291 61 Y C 1.893 177.681 175.900 -0.187 0.000 1.137 61 Y CA 0.669 58.657 58.100 -0.187 0.000 1.202 61 Y CB 0.182 38.449 38.460 -0.321 0.000 0.990 61 Y HN -0.021 nan 8.280 nan 0.000 0.537 62 K N 0.487 120.871 120.400 -0.027 0.000 2.446 62 K HA 0.119 4.441 4.320 0.003 0.000 0.203 62 K C 0.755 177.336 176.600 -0.033 0.000 1.027 62 K CA 0.887 57.146 56.287 -0.047 0.000 1.166 62 K CB -0.451 32.029 32.500 -0.034 0.000 0.869 62 K HN 0.342 nan 8.250 nan 0.000 0.504 63 E N 0.387 120.568 120.200 -0.032 0.000 2.660 63 E HA -0.214 4.138 4.350 0.003 0.000 0.260 63 E C 0.796 177.379 176.600 -0.027 0.000 1.122 63 E CA 1.497 57.878 56.400 -0.031 0.000 0.755 63 E CB -2.805 26.874 29.700 -0.036 0.000 1.345 63 E HN 0.603 nan 8.360 nan 0.000 0.421 64 G N -0.731 108.052 108.800 -0.028 0.000 2.143 64 G HA2 -0.227 3.735 3.960 0.003 0.000 0.248 64 G HA3 -0.227 3.735 3.960 0.003 0.000 0.248 64 G C 0.093 174.948 174.900 -0.076 0.000 0.991 64 G CA 0.722 45.791 45.100 -0.050 0.000 0.689 64 G HN 1.209 nan 8.290 nan 0.000 0.522 65 D N 0.698 121.064 120.400 -0.056 0.000 2.374 65 D HA 0.376 5.018 4.640 0.003 0.000 0.240 65 D C 1.775 178.023 176.300 -0.088 0.000 1.229 65 D CA 0.042 54.009 54.000 -0.055 0.000 0.895 65 D CB 1.048 41.833 40.800 -0.026 0.000 1.046 65 D HN 0.035 nan 8.370 nan 0.000 0.498 66 V N 4.192 124.016 119.914 -0.149 0.000 2.392 66 V HA -0.289 3.833 4.120 0.003 0.000 0.249 66 V C 2.732 178.773 176.094 -0.088 0.000 1.059 66 V CA 2.651 64.815 62.300 -0.227 0.000 1.051 66 V CB -0.905 30.794 31.823 -0.207 0.000 0.658 66 V HN 0.732 nan 8.190 nan 0.000 0.455 67 E N 0.343 120.518 120.200 -0.042 0.000 2.058 67 E HA -0.307 4.046 4.350 0.003 0.000 0.194 67 E C 2.100 178.700 176.600 -0.001 0.000 0.997 67 E CA 1.776 58.167 56.400 -0.015 0.000 0.801 67 E CB -0.615 29.079 29.700 -0.009 0.000 0.746 67 E HN 0.710 nan 8.360 nan 0.000 0.450 68 K N -0.703 119.705 120.400 0.013 0.000 2.362 68 K HA -0.005 4.317 4.320 0.003 0.000 0.200 68 K C 2.100 178.776 176.600 0.127 0.000 1.046 68 K CA 0.908 57.230 56.287 0.057 0.000 0.952 68 K CB -0.333 32.200 32.500 0.055 0.000 0.753 68 K HN 0.467 nan 8.250 nan 0.000 0.466 69 C N 1.124 120.476 119.300 0.088 0.000 2.618 69 C HA 0.051 4.513 4.460 0.003 0.000 0.264 69 C C 1.642 176.598 174.990 -0.056 0.000 1.334 69 C CA 0.173 59.241 59.018 0.084 0.000 1.731 69 C CB -0.597 27.191 27.740 0.081 0.000 1.852 69 C HN 0.449 nan 8.230 nan 0.000 0.566 70 K N 0.415 120.793 120.400 -0.036 0.000 2.414 70 K HA 0.223 4.545 4.320 0.003 0.000 0.204 70 K C 0.935 177.487 176.600 -0.081 0.000 1.026 70 K CA 0.060 56.306 56.287 -0.068 0.000 1.108 70 K CB -0.165 32.317 32.500 -0.031 0.000 0.855 70 K HN 0.307 nan 8.250 nan 0.000 0.517 71 E N 1.010 121.172 120.200 -0.062 0.000 2.267 71 E HA -0.127 4.225 4.350 0.003 0.000 0.197 71 E C -0.133 176.408 176.600 -0.098 0.000 0.998 71 E CA 0.978 57.344 56.400 -0.055 0.000 0.830 71 E CB 0.174 29.864 29.700 -0.016 0.000 0.751 71 E HN 0.322 nan 8.360 nan 0.000 0.491 72 D N -1.594 118.710 120.400 -0.160 0.000 2.653 72 D HA 0.073 4.715 4.640 0.003 0.000 0.258 72 D C -0.958 175.141 176.300 -0.335 0.000 1.252 72 D CA -0.512 53.353 54.000 -0.224 0.000 0.777 72 D CB 1.773 42.447 40.800 -0.209 0.000 1.339 72 D HN -0.130 nan 8.370 nan 0.000 0.422 73 V N 0.660 120.297 119.914 -0.462 0.000 3.096 73 V HA 0.208 4.330 4.120 0.003 0.000 0.306 73 V C 2.044 177.720 176.094 -0.698 0.000 1.088 73 V CA -0.270 61.644 62.300 -0.643 0.000 1.129 73 V CB 0.475 31.697 31.823 -1.002 0.000 1.014 73 V HN 0.739 nan 8.190 nan 0.000 0.486 74 I N 2.348 122.554 120.570 -0.607 0.000 2.264 74 I HA -0.169 4.003 4.170 0.003 0.000 0.248 74 I C 2.001 177.905 176.117 -0.355 0.000 1.111 74 I CA 2.019 63.044 61.300 -0.458 0.000 1.382 74 I CB -0.060 37.751 38.000 -0.316 0.000 1.060 74 I HN 0.912 nan 8.210 nan 0.000 0.418 75 F N -0.356 119.389 119.950 -0.341 0.000 2.699 75 F HA 0.091 4.620 4.527 0.004 0.000 0.298 75 F C 1.660 177.398 175.800 -0.104 0.000 1.154 75 F CA 0.254 58.151 58.000 -0.172 0.000 1.457 75 F CB -0.984 37.947 39.000 -0.115 0.000 1.106 75 F HN 0.025 nan 8.300 nan 0.000 0.585 76 N N 0.771 119.240 118.700 -0.384 0.000 2.454 76 N HA 0.087 4.829 4.740 0.003 0.000 0.177 76 N C 1.747 177.160 175.510 -0.162 0.000 1.049 76 N CA 0.404 53.320 53.050 -0.225 0.000 0.887 76 N CB -0.151 38.146 38.487 -0.317 0.000 1.095 76 N HN 0.294 nan 8.380 nan 0.000 0.446 77 R N 0.218 120.568 120.500 -0.250 0.000 2.092 77 R HA 0.173 4.515 4.340 0.003 0.000 0.231 77 R C 0.172 176.440 176.300 -0.053 0.000 1.119 77 R CA 0.832 56.811 56.100 -0.201 0.000 0.970 77 R CB 0.242 30.195 30.300 -0.578 0.000 0.864 77 R HN 0.127 nan 8.270 nan 0.000 0.440 78 I N 1.820 122.340 120.570 -0.083 0.000 2.595 78 I HA 0.247 4.419 4.170 0.003 0.000 0.275 78 I C -2.483 173.644 176.117 0.017 0.000 1.092 78 I CA -2.428 58.865 61.300 -0.012 0.000 1.145 78 I CB 1.870 39.852 38.000 -0.029 0.000 1.276 78 I HN -0.269 nan 8.210 nan 0.000 0.497 79 P HA -0.091 nan 4.420 nan 0.000 0.266 79 P C -0.494 176.869 177.300 0.105 0.000 1.195 79 P CA 0.015 63.156 63.100 0.068 0.000 0.768 79 P CB 0.322 32.041 31.700 0.031 0.000 0.838 80 F N 5.455 125.371 119.950 -0.057 0.000 2.423 80 F HA 0.128 4.657 4.527 0.003 0.000 0.356 80 F C 1.003 176.698 175.800 -0.175 0.000 1.170 80 F CA -1.318 56.624 58.000 -0.097 0.000 1.163 80 F CB -0.834 38.148 39.000 -0.029 0.000 1.318 80 F HN 0.154 nan 8.300 nan 0.000 0.569 81 L N 4.856 126.110 121.223 0.052 0.000 2.017 81 L HA -0.286 4.056 4.340 0.003 0.000 0.234 81 L C 2.413 179.057 176.870 -0.377 0.000 1.097 81 L CA 2.679 57.389 54.840 -0.216 0.000 0.816 81 L CB -0.667 41.267 42.059 -0.209 0.000 0.914 81 L HN 0.670 nan 8.230 nan 0.000 0.444 82 E N -0.750 119.202 120.200 -0.412 0.000 2.481 82 E HA -0.064 4.288 4.350 0.003 0.000 0.195 82 E C 0.940 176.896 176.600 -1.072 0.000 1.047 82 E CA 0.377 56.414 56.400 -0.606 0.000 0.867 82 E CB -1.272 28.242 29.700 -0.311 0.000 0.858 82 E HN 0.483 nan 8.360 nan 0.000 0.513 83 C N 2.179 120.606 119.300 -1.454 0.000 2.648 83 C HA 0.427 4.889 4.460 0.003 0.000 0.415 83 C C 0.188 174.594 174.990 -0.972 0.000 1.366 83 C CA -0.191 57.706 59.018 -1.868 0.000 1.756 83 C CB -0.891 26.005 27.740 -1.407 0.000 2.549 83 C HN 0.410 nan 8.230 nan 0.000 0.597 84 R N 3.198 123.227 120.500 -0.785 0.000 2.536 84 R HA 0.573 4.915 4.340 0.003 0.000 0.269 84 R C -0.948 175.392 176.300 0.067 0.000 1.113 84 R CA 0.067 56.030 56.100 -0.229 0.000 0.948 84 R CB 0.629 30.850 30.300 -0.132 0.000 1.237 84 R HN 0.705 nan 8.270 nan 0.000 0.441 85 K N 3.282 123.699 120.400 0.029 0.000 2.920 85 K HA 0.468 4.790 4.320 0.003 0.000 0.175 85 K C 0.114 176.736 176.600 0.037 0.000 1.099 85 K CA -0.019 56.322 56.287 0.091 0.000 0.939 85 K CB -0.068 32.476 32.500 0.074 0.000 1.148 85 K HN 0.767 nan 8.250 nan 0.000 0.613 86 E N 0.358 120.586 120.200 0.047 0.000 3.211 86 E HA -0.237 4.115 4.350 0.003 0.000 0.393 86 E C -0.102 176.419 176.600 -0.132 0.000 1.515 86 E CA 1.809 58.201 56.400 -0.013 0.000 1.385 86 E CB -0.784 28.954 29.700 0.063 0.000 1.616 86 E HN 0.641 nan 8.360 nan 0.000 0.489 87 N N 0.902 119.563 118.700 -0.065 0.000 2.234 87 N HA 0.147 4.889 4.740 0.003 0.000 0.227 87 N C 1.171 176.658 175.510 -0.038 0.000 1.151 87 N CA 0.091 53.099 53.050 -0.070 0.000 0.865 87 N CB 0.335 38.794 38.487 -0.047 0.000 1.066 87 N HN 0.071 nan 8.380 nan 0.000 0.515 88 L N 0.326 121.534 121.223 -0.024 0.000 2.253 88 L HA 0.303 4.645 4.340 0.003 0.000 0.205 88 L C 1.138 178.006 176.870 -0.005 0.000 1.078 88 L CA 1.001 55.838 54.840 -0.005 0.000 0.805 88 L CB -0.276 41.788 42.059 0.007 0.000 0.963 88 L HN 0.119 nan 8.230 nan 0.000 0.459 89 M N -0.784 118.801 119.600 -0.025 0.000 2.378 89 M HA 0.638 5.121 4.480 0.003 0.000 0.289 89 M C -1.120 175.125 176.300 -0.091 0.000 1.136 89 M CA -0.469 54.812 55.300 -0.032 0.000 0.917 89 M CB 1.186 33.774 32.600 -0.020 0.000 1.669 89 M HN 0.125 nan 8.290 nan 0.000 0.461 90 N N 1.403 120.047 118.700 -0.093 0.000 2.701 90 N HA 0.505 5.247 4.740 0.003 0.000 0.258 90 N C 1.014 176.453 175.510 -0.119 0.000 1.262 90 N CA 0.311 53.278 53.050 -0.139 0.000 0.780 90 N CB 1.356 39.768 38.487 -0.126 0.000 1.380 90 N HN 1.022 nan 8.380 nan 0.000 0.548 91 G N 0.601 109.291 108.800 -0.183 0.000 2.440 91 G HA2 -0.207 3.755 3.960 0.003 0.000 0.218 91 G HA3 -0.207 3.755 3.960 0.003 0.000 0.218 91 G C 1.286 176.111 174.900 -0.125 0.000 1.154 91 G CA 0.972 45.981 45.100 -0.151 0.000 0.767 91 G HN 0.385 nan 8.290 nan 0.000 0.552 92 V N 0.800 120.629 119.914 -0.142 0.000 2.343 92 V HA -0.167 3.955 4.120 0.003 0.000 0.247 92 V C 2.695 178.835 176.094 0.078 0.000 1.051 92 V CA 2.336 64.624 62.300 -0.020 0.000 1.036 92 V CB -0.372 31.468 31.823 0.027 0.000 0.654 92 V HN 0.482 nan 8.190 nan 0.000 0.451 93 K N -0.314 120.090 120.400 0.007 0.000 2.057 93 K HA -0.239 4.083 4.320 0.003 0.000 0.207 93 K C 2.239 178.856 176.600 0.029 0.000 1.049 93 K CA 1.742 58.037 56.287 0.013 0.000 0.931 93 K CB -0.151 32.333 32.500 -0.026 0.000 0.714 93 K HN 0.515 nan 8.250 nan 0.000 0.440 94 Q N 0.355 120.165 119.800 0.016 0.000 2.096 94 Q HA -0.152 4.190 4.340 0.003 0.000 0.204 94 Q C 2.226 178.261 176.000 0.058 0.000 0.982 94 Q CA 1.586 57.404 55.803 0.027 0.000 0.850 94 Q CB -0.061 28.689 28.738 0.019 0.000 0.901 94 Q HN 0.357 nan 8.270 nan 0.000 0.422 95 L N 0.445 121.722 121.223 0.091 0.000 2.072 95 L HA -0.185 4.157 4.340 0.003 0.000 0.205 95 L C 1.850 178.839 176.870 0.198 0.000 1.079 95 L CA 0.804 55.748 54.840 0.173 0.000 0.752 95 L CB -0.358 41.841 42.059 0.233 0.000 0.906 95 L HN 0.164 nan 8.230 nan 0.000 0.436 96 D N 0.430 120.944 120.400 0.191 0.000 2.149 96 D HA -0.221 4.421 4.640 0.003 0.000 0.198 96 D C 1.883 178.210 176.300 0.045 0.000 0.990 96 D CA 1.621 55.675 54.000 0.090 0.000 0.839 96 D CB -0.040 40.794 40.800 0.056 0.000 0.948 96 D HN 0.595 nan 8.370 nan 0.000 0.460 97 E N -0.448 119.779 120.200 0.045 0.000 2.489 97 E HA -0.000 4.352 4.350 0.003 0.000 0.193 97 E C 0.923 177.542 176.600 0.031 0.000 1.057 97 E CA -0.182 56.234 56.400 0.026 0.000 0.866 97 E CB 0.015 29.726 29.700 0.018 0.000 0.916 97 E HN 0.169 nan 8.360 nan 0.000 0.500 98 M N 2.386 122.016 119.600 0.050 0.000 2.185 98 M HA 0.160 4.643 4.480 0.003 0.000 0.357 98 M C -0.785 175.545 176.300 0.050 0.000 1.260 98 M CA -0.104 55.228 55.300 0.053 0.000 1.124 98 M CB 0.642 33.286 32.600 0.074 0.000 1.600 98 M HN -0.015 nan 8.290 nan 0.000 0.467 99 N N 2.147 120.872 118.700 0.041 0.000 2.518 99 N HA 0.123 4.865 4.740 0.003 0.000 0.266 99 N C -0.702 174.837 175.510 0.049 0.000 1.196 99 N CA -0.429 52.642 53.050 0.035 0.000 0.947 99 N CB 0.824 39.327 38.487 0.026 0.000 1.098 99 N HN 0.629 nan 8.380 nan 0.000 0.450 100 S N 1.714 117.440 115.700 0.044 0.000 2.593 100 S HA 0.212 4.684 4.470 0.003 0.000 0.269 100 S C -1.991 172.642 174.600 0.056 0.000 1.334 100 S CA -0.906 57.329 58.200 0.059 0.000 1.015 100 S CB 0.401 63.627 63.200 0.043 0.000 0.912 100 S HN 0.481 nan 8.310 nan 0.000 0.541 101 P HA 0.305 nan 4.420 nan 0.000 0.286 101 P C -1.049 176.356 177.300 0.174 0.000 1.269 101 P CA -0.432 62.755 63.100 0.145 0.000 0.787 101 P CB 0.602 32.410 31.700 0.180 0.000 0.920 102 R N 2.759 123.348 120.500 0.150 0.000 2.404 102 R HA 0.579 4.921 4.340 0.003 0.000 0.291 102 R C 0.066 176.419 176.300 0.087 0.000 1.025 102 R CA -0.781 55.392 56.100 0.122 0.000 0.991 102 R CB 1.051 31.441 30.300 0.150 0.000 1.053 102 R HN 0.491 nan 8.270 nan 0.000 0.479 103 I N 2.827 123.401 120.570 0.006 0.000 2.362 103 I HA 0.239 4.411 4.170 0.003 0.000 0.289 103 I C -0.509 175.599 176.117 -0.015 0.000 0.994 103 I CA -0.937 60.322 61.300 -0.068 0.000 1.158 103 I CB 1.892 39.774 38.000 -0.196 0.000 1.315 103 I HN 0.214 nan 8.210 nan 0.000 0.451 104 V N 6.713 126.613 119.914 -0.024 0.000 2.370 104 V HA 0.313 4.435 4.120 0.003 0.000 0.283 104 V C 0.118 176.137 176.094 -0.125 0.000 1.023 104 V CA -0.790 61.476 62.300 -0.056 0.000 0.857 104 V CB 1.538 33.328 31.823 -0.055 0.000 0.985 104 V HN 0.654 nan 8.190 nan 0.000 0.443 105 K N 3.118 123.455 120.400 -0.106 0.000 2.172 105 K HA 0.682 5.004 4.320 0.003 0.000 0.276 105 K C -0.548 175.960 176.600 -0.153 0.000 1.013 105 K CA -0.117 56.063 56.287 -0.179 0.000 0.913 105 K CB 1.577 33.947 32.500 -0.217 0.000 1.055 105 K HN 0.775 nan 8.250 nan 0.000 0.461 106 T N 1.721 116.121 114.554 -0.257 0.000 2.885 106 T HA 0.276 4.628 4.350 0.003 0.000 0.322 106 T C -0.823 173.733 174.700 -0.239 0.000 1.387 106 T CA -0.666 61.370 62.100 -0.107 0.000 1.041 106 T CB 0.922 69.774 68.868 -0.027 0.000 1.287 106 T HN 0.745 nan 8.240 nan 0.000 0.491 107 H N 2.591 121.710 119.070 0.082 0.000 2.674 107 H HA 0.385 4.943 4.556 0.004 0.000 0.274 107 H C 0.281 175.758 175.328 0.250 0.000 1.121 107 H CA -0.088 55.832 56.048 -0.214 0.000 1.132 107 H CB 0.271 29.331 29.762 -1.170 0.000 1.606 107 H HN 0.332 nan 8.280 nan 0.000 0.558 108 L N 3.914 125.503 121.223 0.610 0.000 2.426 108 L HA 0.141 4.483 4.340 0.003 0.000 0.271 108 L C -1.781 175.504 176.870 0.692 0.000 1.169 108 L CA -1.582 53.709 54.840 0.751 0.000 0.836 108 L CB 0.415 42.844 42.059 0.618 0.000 1.112 108 L HN -0.044 nan 8.230 nan 0.000 0.465 109 P HA 0.144 nan 4.420 nan 0.000 0.274 109 P C -2.327 174.954 177.300 -0.032 0.000 1.246 109 P CA -1.613 61.494 63.100 0.012 0.000 0.795 109 P CB 0.263 31.963 31.700 0.001 0.000 1.006 110 P HA -0.211 nan 4.420 nan 0.000 0.216 110 P C 1.214 178.508 177.300 -0.011 0.000 1.154 110 P CA 1.778 64.540 63.100 -0.564 0.000 0.865 110 P CB -0.170 30.942 31.700 -0.980 0.000 0.789 111 E N -1.249 118.899 120.200 -0.087 0.000 2.267 111 E HA -0.132 4.220 4.350 0.003 0.000 0.197 111 E C 1.381 178.038 176.600 0.096 0.000 0.998 111 E CA 0.935 57.331 56.400 -0.008 0.000 0.830 111 E CB -0.764 28.910 29.700 -0.043 0.000 0.751 111 E HN 0.220 nan 8.360 nan 0.000 0.491 112 L N -0.389 120.949 121.223 0.192 0.000 2.640 112 L HA 0.203 4.545 4.340 0.003 0.000 0.230 112 L C 0.142 177.244 176.870 0.387 0.000 1.123 112 L CA -0.151 54.867 54.840 0.297 0.000 0.900 112 L CB 0.021 42.336 42.059 0.427 0.000 1.146 112 L HN 0.125 nan 8.230 nan 0.000 0.484 113 L N 1.714 123.157 121.223 0.367 0.000 2.499 113 L HA 0.225 4.567 4.340 0.003 0.000 0.273 113 L C -1.981 175.073 176.870 0.307 0.000 1.195 113 L CA -1.210 53.797 54.840 0.278 0.000 0.882 113 L CB -0.006 42.102 42.059 0.083 0.000 1.133 113 L HN -0.082 nan 8.230 nan 0.000 0.483 114 P HA -0.019 nan 4.420 nan 0.000 0.261 114 P C 0.116 177.596 177.300 0.299 0.000 1.183 114 P CA 0.546 63.855 63.100 0.349 0.000 0.761 114 P CB 0.692 32.636 31.700 0.406 0.000 0.785 115 A N 3.575 126.564 122.820 0.282 0.000 1.958 115 A HA -0.269 4.053 4.320 0.003 0.000 0.221 115 A C 2.462 180.173 177.584 0.212 0.000 1.178 115 A CA 2.443 54.670 52.037 0.315 0.000 0.642 115 A CB -1.512 17.625 19.000 0.228 0.000 0.816 115 A HN 0.530 nan 8.150 nan 0.000 0.453 116 S N -1.400 114.341 115.700 0.067 0.000 2.387 116 S HA -0.183 4.289 4.470 0.003 0.000 0.230 116 S C 1.659 176.206 174.600 -0.087 0.000 1.035 116 S CA 1.708 59.866 58.200 -0.070 0.000 1.014 116 S CB -0.583 62.471 63.200 -0.243 0.000 0.836 116 S HN 0.550 nan 8.310 nan 0.000 0.466 117 F N -0.123 119.821 119.950 -0.011 0.000 2.171 117 F HA -0.058 4.471 4.527 0.003 0.000 0.300 117 F C 2.014 177.765 175.800 -0.082 0.000 1.090 117 F CA 1.219 59.152 58.000 -0.111 0.000 1.293 117 F CB -0.486 38.335 39.000 -0.298 0.000 1.013 117 F HN 0.318 nan 8.300 nan 0.000 0.486 118 W N 0.270 121.739 121.300 0.282 0.000 2.409 118 W HA -0.103 4.559 4.660 0.003 0.000 0.299 118 W C 2.352 178.941 176.519 0.117 0.000 1.203 118 W CA 0.245 57.696 57.345 0.177 0.000 1.298 118 W CB -0.345 29.191 29.460 0.126 0.000 1.127 118 W HN -0.207 nan 8.180 nan 0.000 0.528 119 E N 0.861 121.247 120.200 0.309 0.000 2.118 119 E HA -0.169 4.184 4.350 0.003 0.000 0.195 119 E C 1.609 178.284 176.600 0.125 0.000 0.992 119 E CA 1.286 57.791 56.400 0.175 0.000 0.804 119 E CB -0.370 29.397 29.700 0.111 0.000 0.741 119 E HN 0.378 nan 8.360 nan 0.000 0.458 120 K N 0.546 121.011 120.400 0.108 0.000 2.444 120 K HA -0.035 4.287 4.320 0.003 0.000 0.193 120 K C -0.076 176.593 176.600 0.115 0.000 1.024 120 K CA 0.182 56.516 56.287 0.077 0.000 1.077 120 K CB 0.294 32.810 32.500 0.026 0.000 0.833 120 K HN -0.076 nan 8.250 nan 0.000 0.517 121 D N 0.814 121.319 120.400 0.175 0.000 2.772 121 D HA -0.156 4.486 4.640 0.003 0.000 0.233 121 D C -0.826 175.581 176.300 0.180 0.000 1.143 121 D CA 0.295 54.413 54.000 0.196 0.000 0.700 121 D CB -1.796 39.090 40.800 0.143 0.000 1.076 121 D HN 0.208 nan 8.370 nan 0.000 0.430 122 C N 1.051 120.468 119.300 0.195 0.000 2.657 122 C HA 0.160 4.622 4.460 0.003 0.000 0.420 122 C C 1.289 176.391 174.990 0.186 0.000 1.323 122 C CA -0.484 58.648 59.018 0.189 0.000 1.894 122 C CB 0.234 28.139 27.740 0.275 0.000 2.681 122 C HN 0.203 nan 8.230 nan 0.000 0.613 123 K N 2.056 122.554 120.400 0.163 0.000 2.355 123 K HA 0.499 4.821 4.320 0.003 0.000 0.270 123 K C -0.541 176.210 176.600 0.252 0.000 1.003 123 K CA 0.433 56.854 56.287 0.223 0.000 0.957 123 K CB 0.437 32.995 32.500 0.096 0.000 0.939 123 K HN 0.530 nan 8.250 nan 0.000 0.482 124 I N 3.036 123.804 120.570 0.330 0.000 2.647 124 I HA 0.355 4.527 4.170 0.003 0.000 0.295 124 I C -0.614 175.573 176.117 0.116 0.000 1.078 124 I CA -0.784 60.615 61.300 0.166 0.000 1.048 124 I CB 1.897 39.984 38.000 0.145 0.000 1.239 124 I HN 0.393 nan 8.210 nan 0.000 0.421 125 I N 5.395 125.950 120.570 -0.025 0.000 2.389 125 I HA 0.296 4.468 4.170 0.003 0.000 0.288 125 I C -1.301 174.679 176.117 -0.227 0.000 0.999 125 I CA -0.717 60.491 61.300 -0.155 0.000 1.129 125 I CB 1.589 39.515 38.000 -0.124 0.000 1.288 125 I HN 0.442 nan 8.210 nan 0.000 0.444 126 Y N 7.669 127.717 120.300 -0.420 0.000 2.352 126 Y HA 0.663 5.215 4.550 0.003 0.000 0.339 126 Y C -1.404 174.133 175.900 -0.606 0.000 0.992 126 Y CA -0.925 56.817 58.100 -0.597 0.000 1.100 126 Y CB 1.569 39.623 38.460 -0.677 0.000 1.192 126 Y HN 0.474 nan 8.280 nan 0.000 0.458 127 L N 7.508 128.058 121.223 -1.122 0.000 2.362 127 L HA 0.763 5.105 4.340 0.003 0.000 0.275 127 L C -1.013 175.299 176.870 -0.931 0.000 0.998 127 L CA -0.599 53.746 54.840 -0.825 0.000 0.820 127 L CB 0.995 42.798 42.059 -0.425 0.000 1.270 127 L HN 0.898 nan 8.230 nan 0.000 0.415 128 C N 3.000 121.955 119.300 -0.576 0.000 2.913 128 C HA 0.940 5.402 4.460 0.003 0.000 0.322 128 C C -0.417 174.754 174.990 0.303 0.000 1.292 128 C CA -1.018 57.936 59.018 -0.107 0.000 1.649 128 C CB 1.912 29.741 27.740 0.148 0.000 2.139 128 C HN 1.084 nan 8.230 nan 0.000 0.475 129 R N 0.953 121.756 120.500 0.505 0.000 2.774 129 R HA 0.484 4.826 4.340 0.003 0.000 0.272 129 R C -0.870 175.654 176.300 0.372 0.000 1.000 129 R CA -0.300 56.069 56.100 0.449 0.000 0.906 129 R CB 1.466 31.821 30.300 0.092 0.000 1.227 129 R HN 1.051 nan 8.270 nan 0.000 0.468 130 N N 1.721 120.572 118.700 0.251 0.000 2.454 130 N HA 0.020 4.762 4.740 0.003 0.000 0.254 130 N C 0.794 175.994 175.510 -0.517 0.000 1.228 130 N CA 0.591 53.548 53.050 -0.155 0.000 0.900 130 N CB 1.366 39.822 38.487 -0.052 0.000 1.089 130 N HN 0.676 nan 8.380 nan 0.000 0.449 131 A N 2.857 125.049 122.820 -1.046 0.000 1.917 131 A HA -0.267 4.055 4.320 0.003 0.000 0.219 131 A C 1.921 179.008 177.584 -0.827 0.000 1.182 131 A CA 1.613 52.850 52.037 -1.333 0.000 0.633 131 A CB -0.689 17.486 19.000 -1.376 0.000 0.819 131 A HN 0.853 nan 8.150 nan 0.000 0.448 132 K N -0.618 119.289 120.400 -0.822 0.000 2.026 132 K HA -0.153 4.169 4.320 0.003 0.000 0.208 132 K C 1.543 177.958 176.600 -0.308 0.000 1.048 132 K CA 1.508 57.290 56.287 -0.842 0.000 0.929 132 K CB -0.267 31.352 32.500 -1.469 0.000 0.713 132 K HN 0.394 nan 8.250 nan 0.000 0.439 133 D N 0.397 120.652 120.400 -0.242 0.000 2.178 133 D HA -0.093 4.549 4.640 0.003 0.000 0.202 133 D C 1.948 178.167 176.300 -0.135 0.000 0.974 133 D CA 0.702 54.659 54.000 -0.070 0.000 0.841 133 D CB -0.084 40.686 40.800 -0.050 0.000 0.953 133 D HN -0.076 nan 8.370 nan 0.000 0.478 134 V N 1.431 121.205 119.914 -0.234 0.000 2.343 134 V HA -0.234 3.888 4.120 0.003 0.000 0.247 134 V C 2.545 178.595 176.094 -0.074 0.000 1.051 134 V CA 1.763 63.972 62.300 -0.151 0.000 1.036 134 V CB -0.727 31.013 31.823 -0.138 0.000 0.654 134 V HN 0.172 nan 8.190 nan 0.000 0.451 135 A N -0.219 122.388 122.820 -0.355 0.000 1.908 135 A HA -0.182 4.140 4.320 0.003 0.000 0.218 135 A C 2.396 180.108 177.584 0.213 0.000 1.181 135 A CA 2.247 54.106 52.037 -0.297 0.000 0.627 135 A CB -0.727 17.851 19.000 -0.703 0.000 0.818 135 A HN 0.340 nan 8.150 nan 0.000 0.445 136 V N -0.610 119.411 119.914 0.178 0.000 2.261 136 V HA -0.220 3.902 4.120 0.003 0.000 0.246 136 V C 2.802 178.996 176.094 0.166 0.000 1.047 136 V CA 2.359 64.723 62.300 0.107 0.000 1.015 136 V CB -0.891 30.871 31.823 -0.103 0.000 0.642 136 V HN 0.652 nan 8.190 nan 0.000 0.446 137 S N -1.012 114.760 115.700 0.119 0.000 2.370 137 S HA -0.203 4.269 4.470 0.003 0.000 0.226 137 S C 1.956 176.705 174.600 0.249 0.000 1.033 137 S CA 1.753 60.023 58.200 0.116 0.000 1.011 137 S CB -0.437 62.733 63.200 -0.050 0.000 0.852 137 S HN 0.591 nan 8.310 nan 0.000 0.457 138 F N 0.002 120.032 119.950 0.133 0.000 2.186 138 F HA -0.103 4.427 4.527 0.006 0.000 0.299 138 F C 2.127 177.988 175.800 0.102 0.000 1.090 138 F CA 1.121 59.279 58.000 0.264 0.000 1.307 138 F CB -0.232 39.063 39.000 0.491 0.000 1.019 138 F HN 0.381 nan 8.300 nan 0.000 0.489 139 Y N -0.001 120.161 120.300 -0.230 0.000 2.097 139 Y HA -0.359 4.192 4.550 0.002 0.000 0.282 139 Y C 2.043 177.640 175.900 -0.504 0.000 1.152 139 Y CA 2.106 59.619 58.100 -0.980 0.000 1.136 139 Y CB -0.859 37.166 38.460 -0.725 0.000 0.975 139 Y HN 0.040 nan 8.280 nan 0.000 0.498 140 Y N -1.577 118.646 120.300 -0.127 0.000 2.293 140 Y HA -0.243 4.310 4.550 0.004 0.000 0.291 140 Y C 2.245 178.094 175.900 -0.085 0.000 1.137 140 Y CA 1.410 59.413 58.100 -0.162 0.000 1.202 140 Y CB -0.594 37.832 38.460 -0.058 0.000 0.990 140 Y HN 0.248 nan 8.280 nan 0.000 0.537 141 F N -0.533 119.433 119.950 0.027 0.000 2.102 141 F HA -0.256 4.273 4.527 0.004 0.000 0.298 141 F C 1.908 177.587 175.800 -0.202 0.000 1.105 141 F CA 1.288 59.283 58.000 -0.007 0.000 1.239 141 F CB -0.741 38.369 39.000 0.183 0.000 0.991 141 F HN -0.031 nan 8.300 nan 0.000 0.474 142 F N 0.366 120.076 119.950 -0.400 0.000 2.126 142 F HA -0.237 4.291 4.527 0.002 0.000 0.299 142 F C 2.209 177.724 175.800 -0.475 0.000 1.096 142 F CA 1.573 59.182 58.000 -0.651 0.000 1.255 142 F CB -0.925 37.770 39.000 -0.508 0.000 0.997 142 F HN -0.061 nan 8.300 nan 0.000 0.479 143 L N -0.977 120.089 121.223 -0.262 0.000 2.109 143 L HA -0.205 4.137 4.340 0.003 0.000 0.207 143 L C 2.442 179.215 176.870 -0.161 0.000 1.086 143 L CA 1.350 56.054 54.840 -0.227 0.000 0.760 143 L CB -0.526 41.366 42.059 -0.278 0.000 0.910 143 L HN 0.238 nan 8.230 nan 0.000 0.437 144 M N -0.612 118.880 119.600 -0.180 0.000 2.394 144 M HA 0.073 4.555 4.480 0.003 0.000 0.266 144 M C 0.274 176.451 176.300 -0.206 0.000 1.098 144 M CA 0.825 56.033 55.300 -0.152 0.000 1.149 144 M CB 0.547 33.082 32.600 -0.108 0.000 1.369 144 M HN -0.125 nan 8.290 nan 0.000 0.450 145 V N 2.677 122.372 119.914 -0.364 0.000 2.439 145 V HA 0.506 4.628 4.120 0.003 0.000 0.282 145 V C 0.548 176.620 176.094 -0.036 0.000 1.039 145 V CA -0.916 61.204 62.300 -0.300 0.000 0.913 145 V CB 0.629 32.046 31.823 -0.677 0.000 0.983 145 V HN 0.395 nan 8.190 nan 0.000 0.460 146 A N 3.625 126.417 122.820 -0.046 0.000 2.466 146 A HA 0.557 4.879 4.320 0.003 0.000 0.238 146 A C 1.454 179.003 177.584 -0.057 0.000 1.074 146 A CA 0.627 52.642 52.037 -0.037 0.000 0.774 146 A CB -0.167 18.805 19.000 -0.047 0.000 1.015 146 A HN 2.175 nan 8.150 nan 0.000 0.498 147 G N 0.362 109.098 108.800 -0.108 0.000 2.176 147 G HA2 -0.161 3.801 3.960 0.003 0.000 0.232 147 G HA3 -0.161 3.801 3.960 0.003 0.000 0.232 147 G C -0.003 174.692 174.900 -0.342 0.000 0.986 147 G CA 0.568 45.548 45.100 -0.201 0.000 0.643 147 G HN 1.166 nan 8.290 nan 0.000 0.522 148 H N 1.288 120.224 119.070 -0.224 0.000 2.573 148 H HA 0.605 5.163 4.556 0.003 0.000 0.351 148 H C -2.004 173.097 175.328 -0.379 0.000 1.163 148 H CA -1.197 54.612 56.048 -0.397 0.000 1.205 148 H CB 2.109 31.533 29.762 -0.564 0.000 1.605 148 H HN 0.185 nan 8.280 nan 0.000 0.525 149 P HA 0.009 nan 4.420 nan 0.000 0.278 149 P C -0.364 176.925 177.300 -0.018 0.000 1.266 149 P CA -0.617 62.314 63.100 -0.281 0.000 0.807 149 P CB 0.919 32.254 31.700 -0.609 0.000 1.094 150 N N 1.872 120.585 118.700 0.021 0.000 2.438 150 N HA 0.016 4.758 4.740 0.003 0.000 0.267 150 N C -1.201 174.420 175.510 0.185 0.000 1.222 150 N CA -1.446 51.648 53.050 0.074 0.000 0.930 150 N CB 0.086 38.608 38.487 0.059 0.000 1.083 150 N HN 0.249 nan 8.380 nan 0.000 0.476 151 P HA 0.055 nan 4.420 nan 0.000 0.233 151 P C 0.774 178.246 177.300 0.287 0.000 1.167 151 P CA 0.636 63.879 63.100 0.237 0.000 0.770 151 P CB 0.104 31.694 31.700 -0.184 0.000 0.837 152 G N 0.956 109.873 108.800 0.195 0.000 2.539 152 G HA2 -0.232 3.730 3.960 0.003 0.000 0.256 152 G HA3 -0.232 3.730 3.960 0.003 0.000 0.256 152 G C -0.029 175.017 174.900 0.242 0.000 1.233 152 G CA 0.173 45.382 45.100 0.183 0.000 0.936 152 G HN 0.590 nan 8.290 nan 0.000 0.571 153 S N -0.637 115.163 115.700 0.167 0.000 2.614 153 S HA 0.545 5.017 4.470 0.003 0.000 0.265 153 S C 1.143 175.769 174.600 0.043 0.000 1.303 153 S CA 0.643 58.921 58.200 0.129 0.000 1.000 153 S CB 1.329 64.562 63.200 0.054 0.000 0.935 153 S HN 1.398 nan 8.310 nan 0.000 0.551 154 F N 2.234 121.964 119.950 -0.367 0.000 2.134 154 F HA 0.091 4.620 4.527 0.002 0.000 0.299 154 F C -1.071 174.500 175.800 -0.382 0.000 1.097 154 F CA 1.115 58.663 58.000 -0.752 0.000 1.264 154 F CB -1.148 37.364 39.000 -0.814 0.000 1.001 154 F HN 0.474 nan 8.300 nan 0.000 0.479 155 P HA -0.180 nan 4.420 nan 0.000 0.216 155 P C 1.070 178.219 177.300 -0.252 0.000 1.150 155 P CA 1.977 64.896 63.100 -0.302 0.000 0.837 155 P CB -0.064 31.564 31.700 -0.121 0.000 0.786 156 E N -1.639 118.478 120.200 -0.139 0.000 2.051 156 E HA -0.188 4.164 4.350 0.003 0.000 0.192 156 E C 1.815 178.359 176.600 -0.094 0.000 0.991 156 E CA 0.876 57.229 56.400 -0.079 0.000 0.799 156 E CB -0.642 29.063 29.700 0.008 0.000 0.748 156 E HN 0.198 nan 8.360 nan 0.000 0.449 157 F N 1.215 121.026 119.950 -0.232 0.000 2.134 157 F HA -0.197 4.331 4.527 0.002 0.000 0.299 157 F C 2.063 177.679 175.800 -0.306 0.000 1.097 157 F CA 0.996 58.856 58.000 -0.233 0.000 1.264 157 F CB -0.197 38.695 39.000 -0.181 0.000 1.001 157 F HN -0.204 nan 8.300 nan 0.000 0.479 158 V N 0.370 119.956 119.914 -0.547 0.000 2.490 158 V HA -0.274 3.848 4.120 0.003 0.000 0.250 158 V C 2.323 178.274 176.094 -0.238 0.000 1.061 158 V CA 2.035 64.026 62.300 -0.515 0.000 1.064 158 V CB -0.740 30.640 31.823 -0.739 0.000 0.670 158 V HN 0.352 nan 8.190 nan 0.000 0.461 159 E N 0.878 120.933 120.200 -0.242 0.000 2.077 159 E HA -0.209 4.143 4.350 0.003 0.000 0.193 159 E C 2.184 178.667 176.600 -0.195 0.000 0.989 159 E CA 1.582 57.872 56.400 -0.183 0.000 0.800 159 E CB -0.247 29.360 29.700 -0.156 0.000 0.746 159 E HN 0.495 nan 8.360 nan 0.000 0.452 160 K N -0.748 119.499 120.400 -0.254 0.000 2.097 160 K HA -0.115 4.207 4.320 0.003 0.000 0.205 160 K C 2.113 178.583 176.600 -0.215 0.000 1.050 160 K CA 1.145 57.276 56.287 -0.260 0.000 0.938 160 K CB -0.348 31.951 32.500 -0.335 0.000 0.718 160 K HN 0.189 nan 8.250 nan 0.000 0.442 161 F N 1.826 121.509 119.950 -0.444 0.000 2.102 161 F HA -0.199 4.329 4.527 0.002 0.000 0.298 161 F C 2.162 177.961 175.800 -0.000 0.000 1.105 161 F CA 1.513 59.358 58.000 -0.259 0.000 1.239 161 F CB -0.113 38.695 39.000 -0.321 0.000 0.991 161 F HN -0.085 nan 8.300 nan 0.000 0.474 162 M N -0.375 119.291 119.600 0.111 0.000 2.202 162 M HA -0.215 4.267 4.480 0.003 0.000 0.262 162 M C 1.546 177.775 176.300 -0.118 0.000 1.063 162 M CA 1.298 56.538 55.300 -0.100 0.000 1.097 162 M CB -0.361 31.855 32.600 -0.639 0.000 1.382 162 M HN 0.172 nan 8.290 nan 0.000 0.413 163 Q N -0.446 119.291 119.800 -0.106 0.000 2.403 163 Q HA 0.153 4.495 4.340 0.003 0.000 0.203 163 Q C 1.280 177.272 176.000 -0.014 0.000 0.932 163 Q CA 0.795 56.566 55.803 -0.054 0.000 0.945 163 Q CB 0.173 28.864 28.738 -0.080 0.000 1.045 163 Q HN 0.703 nan 8.270 nan 0.000 0.511 164 G N 1.537 110.324 108.800 -0.023 0.000 2.160 164 G HA2 -0.331 3.631 3.960 0.003 0.000 0.251 164 G HA3 -0.331 3.631 3.960 0.003 0.000 0.251 164 G C 0.165 175.077 174.900 0.020 0.000 1.008 164 G CA 0.283 45.392 45.100 0.014 0.000 0.724 164 G HN 0.422 nan 8.290 nan 0.000 0.514 165 Q N -0.077 119.711 119.800 -0.021 0.000 2.894 165 Q HA 0.476 4.818 4.340 0.003 0.000 0.358 165 Q C 0.465 176.514 176.000 0.082 0.000 1.155 165 Q CA 0.262 56.070 55.803 0.008 0.000 0.960 165 Q CB 0.593 29.297 28.738 -0.058 0.000 1.428 165 Q HN 0.921 nan 8.270 nan 0.000 0.437 166 V N -4.412 115.538 119.914 0.061 0.000 3.159 166 V HA 0.670 4.792 4.120 0.003 0.000 0.308 166 V C -2.949 173.075 176.094 -0.116 0.000 1.190 166 V CA -3.422 58.914 62.300 0.061 0.000 1.037 166 V CB 1.747 33.646 31.823 0.126 0.000 1.060 166 V HN -0.003 nan 8.190 nan 0.000 0.437 167 P HA 0.230 nan 4.420 nan 0.000 0.262 167 P C -0.861 176.469 177.300 0.050 0.000 1.182 167 P CA 1.109 63.899 63.100 -0.516 0.000 0.761 167 P CB -0.318 30.913 31.700 -0.782 0.000 0.795 168 Y N 0.724 121.019 120.300 -0.007 0.000 4.943 168 Y HA -0.261 4.291 4.550 0.003 0.000 0.258 168 Y C 1.464 177.532 175.900 0.280 0.000 0.930 168 Y CA 1.120 59.316 58.100 0.160 0.000 1.902 168 Y CB -2.143 36.358 38.460 0.067 0.000 1.386 168 Y HN 0.843 nan 8.280 nan 0.000 0.558 169 G N 0.150 109.113 108.800 0.272 0.000 2.569 169 G HA2 -0.282 3.680 3.960 0.003 0.000 0.259 169 G HA3 -0.282 3.680 3.960 0.003 0.000 0.259 169 G C 0.015 175.126 174.900 0.352 0.000 1.263 169 G CA -0.071 45.188 45.100 0.264 0.000 0.928 169 G HN 1.182 nan 8.290 nan 0.000 0.572 170 S N -0.094 115.762 115.700 0.259 0.000 2.509 170 S HA 0.182 4.654 4.470 0.003 0.000 0.287 170 S C 1.050 175.743 174.600 0.156 0.000 1.248 170 S CA 1.012 59.341 58.200 0.215 0.000 1.089 170 S CB -0.072 63.267 63.200 0.233 0.000 0.900 170 S HN 1.185 nan 8.310 nan 0.000 0.496 171 W N 6.509 127.513 121.300 -0.492 0.000 2.363 171 W HA -0.171 4.491 4.660 0.004 0.000 0.296 171 W C 0.875 177.130 176.519 -0.439 0.000 1.212 171 W CA 1.377 58.125 57.345 -0.996 0.000 1.260 171 W CB -0.425 28.198 29.460 -1.394 0.000 1.131 171 W HN 0.964 nan 8.180 nan 0.000 0.530 172 Y N 0.889 121.215 120.300 0.044 0.000 2.145 172 Y HA -0.192 4.359 4.550 0.003 0.000 0.286 172 Y C 2.441 178.253 175.900 -0.148 0.000 1.145 172 Y CA 2.182 60.232 58.100 -0.083 0.000 1.148 172 Y CB -1.209 37.273 38.460 0.037 0.000 0.981 172 Y HN -0.107 nan 8.280 nan 0.000 0.507 173 K N -1.047 119.431 120.400 0.129 0.000 2.097 173 K HA -0.187 4.135 4.320 0.003 0.000 0.205 173 K C 2.065 178.710 176.600 0.076 0.000 1.050 173 K CA 1.168 57.504 56.287 0.082 0.000 0.938 173 K CB -0.345 32.215 32.500 0.100 0.000 0.718 173 K HN 0.392 nan 8.250 nan 0.000 0.442 174 H N 0.972 120.055 119.070 0.022 0.000 2.267 174 H HA -0.129 4.429 4.556 0.004 0.000 0.297 174 H C 2.086 177.496 175.328 0.135 0.000 1.080 174 H CA 2.260 58.400 56.048 0.153 0.000 1.278 174 H CB -0.058 29.873 29.762 0.282 0.000 1.365 174 H HN 0.090 nan 8.280 nan 0.000 0.489 175 V N -0.519 119.437 119.914 0.070 0.000 2.427 175 V HA -0.145 3.977 4.120 0.003 0.000 0.248 175 V C 2.296 178.521 176.094 0.218 0.000 1.051 175 V CA 1.781 64.181 62.300 0.166 0.000 1.048 175 V CB -0.469 31.238 31.823 -0.192 0.000 0.666 175 V HN 0.173 nan 8.190 nan 0.000 0.456 176 K N 0.785 121.226 120.400 0.068 0.000 2.057 176 K HA -0.043 4.279 4.320 0.003 0.000 0.206 176 K C 2.505 179.177 176.600 0.120 0.000 1.050 176 K CA 1.592 57.943 56.287 0.106 0.000 0.935 176 K CB -0.294 32.229 32.500 0.039 0.000 0.715 176 K HN 0.529 nan 8.250 nan 0.000 0.439 177 S N 0.293 116.000 115.700 0.011 0.000 2.368 177 S HA -0.129 4.343 4.470 0.003 0.000 0.224 177 S C 1.525 176.028 174.600 -0.162 0.000 1.029 177 S CA 1.031 59.155 58.200 -0.126 0.000 0.988 177 S CB -0.250 62.795 63.200 -0.258 0.000 0.838 177 S HN 0.399 nan 8.310 nan 0.000 0.462 178 W N 1.016 122.243 121.300 -0.123 0.000 2.425 178 W HA 0.019 4.681 4.660 0.003 0.000 0.277 178 W C 2.127 178.701 176.519 0.091 0.000 1.231 178 W CA 0.013 57.223 57.345 -0.226 0.000 1.248 178 W CB -0.208 28.608 29.460 -1.074 0.000 1.117 178 W HN 0.418 nan 8.180 nan 0.000 0.568 179 W N 1.566 122.953 121.300 0.146 0.000 2.358 179 W HA -0.207 4.455 4.660 0.004 0.000 0.303 179 W C 1.534 177.964 176.519 -0.147 0.000 1.208 179 W CA 1.404 58.620 57.345 -0.215 0.000 1.274 179 W CB -0.038 29.261 29.460 -0.267 0.000 1.138 179 W HN -0.150 nan 8.180 nan 0.000 0.515 180 E N 0.747 120.914 120.200 -0.054 0.000 2.077 180 E HA -0.192 4.160 4.350 0.003 0.000 0.193 180 E C 1.958 178.458 176.600 -0.168 0.000 0.989 180 E CA 1.226 57.518 56.400 -0.181 0.000 0.800 180 E CB -0.526 29.107 29.700 -0.111 0.000 0.746 180 E HN 0.199 nan 8.360 nan 0.000 0.452 181 K N 0.067 120.422 120.400 -0.075 0.000 2.147 181 K HA -0.047 4.275 4.320 0.003 0.000 0.205 181 K C 2.063 178.717 176.600 0.090 0.000 1.049 181 K CA 1.014 57.306 56.287 0.009 0.000 0.936 181 K CB -0.727 31.834 32.500 0.102 0.000 0.722 181 K HN 0.217 nan 8.250 nan 0.000 0.446 182 G N 1.522 110.377 108.800 0.092 0.000 2.586 182 G HA2 -0.219 3.743 3.960 0.003 0.000 0.215 182 G HA3 -0.219 3.743 3.960 0.003 0.000 0.215 182 G C 1.363 176.182 174.900 -0.135 0.000 1.128 182 G CA 0.275 45.420 45.100 0.075 0.000 0.774 182 G HN 0.326 nan 8.290 nan 0.000 0.543 183 K N 0.383 120.643 120.400 -0.234 0.000 2.365 183 K HA 0.049 4.371 4.320 0.003 0.000 0.199 183 K C 1.515 178.060 176.600 -0.093 0.000 1.045 183 K CA 0.113 56.256 56.287 -0.239 0.000 0.962 183 K CB 0.085 32.427 32.500 -0.263 0.000 0.759 183 K HN 0.263 nan 8.250 nan 0.000 0.469 184 S N 1.170 116.858 115.700 -0.019 0.000 2.592 184 S HA 0.096 4.568 4.470 0.003 0.000 0.271 184 S C -1.491 173.167 174.600 0.097 0.000 1.326 184 S CA -1.570 56.659 58.200 0.048 0.000 1.024 184 S CB 0.832 64.092 63.200 0.100 0.000 0.921 184 S HN -0.019 nan 8.310 nan 0.000 0.527 185 P HA -0.012 nan 4.420 nan 0.000 0.222 185 P C 0.588 178.073 177.300 0.309 0.000 1.153 185 P CA 0.822 64.024 63.100 0.170 0.000 0.798 185 P CB 0.094 31.867 31.700 0.122 0.000 0.796 186 R N -0.255 120.415 120.500 0.283 0.000 2.313 186 R HA 0.201 4.543 4.340 0.003 0.000 0.199 186 R C 0.007 176.595 176.300 0.480 0.000 0.958 186 R CA 0.146 56.469 56.100 0.370 0.000 1.047 186 R CB 0.225 30.674 30.300 0.248 0.000 0.955 186 R HN 0.077 nan 8.270 nan 0.000 0.481 187 V N 2.204 122.327 119.914 0.349 0.000 2.357 187 V HA 0.158 4.280 4.120 0.003 0.000 0.281 187 V C -0.785 175.337 176.094 0.047 0.000 1.015 187 V CA -0.899 61.553 62.300 0.254 0.000 0.827 187 V CB 1.557 33.575 31.823 0.325 0.000 1.018 187 V HN 0.048 nan 8.190 nan 0.000 0.432 188 L N 5.566 126.598 121.223 -0.318 0.000 2.315 188 L HA 0.498 4.840 4.340 0.003 0.000 0.283 188 L C -0.672 176.121 176.870 -0.129 0.000 1.089 188 L CA 0.246 54.813 54.840 -0.454 0.000 0.833 188 L CB 0.473 41.831 42.059 -1.167 0.000 1.170 188 L HN 0.533 nan 8.230 nan 0.000 0.442 189 F N 6.289 126.181 119.950 -0.096 0.000 2.391 189 F HA 0.546 5.075 4.527 0.003 0.000 0.359 189 F C -0.786 174.982 175.800 -0.054 0.000 1.122 189 F CA -0.419 57.583 58.000 0.003 0.000 1.120 189 F CB 0.549 39.609 39.000 0.100 0.000 1.142 189 F HN 0.345 nan 8.300 nan 0.000 0.483 190 L N 5.504 126.539 121.223 -0.313 0.000 2.319 190 L HA 0.553 4.895 4.340 0.003 0.000 0.267 190 L C -1.227 175.425 176.870 -0.363 0.000 1.011 190 L CA -1.044 53.688 54.840 -0.181 0.000 0.818 190 L CB 2.001 43.947 42.059 -0.188 0.000 1.316 190 L HN 0.404 nan 8.230 nan 0.000 0.432 191 F N -0.450 119.504 119.950 0.007 0.000 2.482 191 F HA 0.250 4.779 4.527 0.003 0.000 0.331 191 F C 0.629 176.483 175.800 0.089 0.000 1.115 191 F CA -0.533 57.519 58.000 0.086 0.000 0.955 191 F CB 1.296 40.369 39.000 0.122 0.000 1.136 191 F HN 0.338 nan 8.300 nan 0.000 0.452 192 Y N 1.744 122.178 120.300 0.224 0.000 2.151 192 Y HA -0.274 4.278 4.550 0.004 0.000 0.284 192 Y C 1.888 177.927 175.900 0.232 0.000 1.166 192 Y CA 2.161 60.376 58.100 0.192 0.000 1.163 192 Y CB 0.102 38.711 38.460 0.250 0.000 0.974 192 Y HN 0.642 nan 8.280 nan 0.000 0.511 193 E N 0.221 120.695 120.200 0.456 0.000 2.153 193 E HA -0.180 4.172 4.350 0.003 0.000 0.194 193 E C 1.685 178.370 176.600 0.141 0.000 0.988 193 E CA 1.498 58.081 56.400 0.303 0.000 0.811 193 E CB -0.293 29.586 29.700 0.298 0.000 0.746 193 E HN 0.543 nan 8.360 nan 0.000 0.466 194 D N -0.458 120.021 120.400 0.132 0.000 2.149 194 D HA -0.079 4.563 4.640 0.003 0.000 0.201 194 D C 1.606 177.895 176.300 -0.018 0.000 0.972 194 D CA 0.557 54.594 54.000 0.062 0.000 0.835 194 D CB -0.066 40.801 40.800 0.112 0.000 0.966 194 D HN 0.096 nan 8.370 nan 0.000 0.476 195 L N 0.788 121.930 121.223 -0.135 0.000 2.093 195 L HA -0.101 4.242 4.340 0.003 0.000 0.208 195 L C 2.202 179.032 176.870 -0.067 0.000 1.085 195 L CA 1.296 55.937 54.840 -0.332 0.000 0.755 195 L CB -0.327 41.131 42.059 -1.000 0.000 0.904 195 L HN -0.120 nan 8.230 nan 0.000 0.435 196 K N -0.392 120.033 120.400 0.041 0.000 2.062 196 K HA -0.163 4.159 4.320 0.003 0.000 0.205 196 K C 2.067 178.730 176.600 0.105 0.000 1.051 196 K CA 1.179 57.562 56.287 0.159 0.000 0.941 196 K CB -0.147 32.423 32.500 0.118 0.000 0.719 196 K HN 0.419 nan 8.250 nan 0.000 0.440 197 E N 0.463 120.706 120.200 0.072 0.000 2.072 197 E HA -0.153 4.199 4.350 0.003 0.000 0.191 197 E C -0.173 176.457 176.600 0.050 0.000 0.985 197 E CA 1.007 57.441 56.400 0.057 0.000 0.801 197 E CB 0.319 30.048 29.700 0.047 0.000 0.750 197 E HN 0.002 nan 8.360 nan 0.000 0.452 198 D N -0.367 120.057 120.400 0.039 0.000 2.668 198 D HA 0.030 4.672 4.640 0.003 0.000 0.247 198 D C 0.270 176.583 176.300 0.021 0.000 1.268 198 D CA -0.258 53.764 54.000 0.036 0.000 0.842 198 D CB 0.346 41.165 40.800 0.031 0.000 1.399 198 D HN 0.135 nan 8.370 nan 0.000 0.530 199 I N 2.468 123.061 120.570 0.038 0.000 2.264 199 I HA -0.130 4.042 4.170 0.003 0.000 0.248 199 I C 2.218 178.341 176.117 0.009 0.000 1.111 199 I CA 1.567 62.877 61.300 0.016 0.000 1.382 199 I CB -0.083 37.983 38.000 0.109 0.000 1.060 199 I HN 0.318 nan 8.210 nan 0.000 0.418 200 R N 0.585 121.106 120.500 0.034 0.000 2.083 200 R HA -0.258 4.084 4.340 0.003 0.000 0.237 200 R C 2.487 178.798 176.300 0.018 0.000 1.137 200 R CA 2.088 58.206 56.100 0.030 0.000 0.951 200 R CB -0.385 29.939 30.300 0.040 0.000 0.851 200 R HN 0.386 nan 8.270 nan 0.000 0.434 201 K N 0.056 120.469 120.400 0.022 0.000 2.063 201 K HA -0.167 4.155 4.320 0.003 0.000 0.208 201 K C 1.729 178.340 176.600 0.018 0.000 1.048 201 K CA 1.760 58.064 56.287 0.028 0.000 0.928 201 K CB 0.072 32.592 32.500 0.033 0.000 0.713 201 K HN 0.176 nan 8.250 nan 0.000 0.442 202 E N 0.408 120.601 120.200 -0.012 0.000 2.107 202 E HA -0.116 4.236 4.350 0.003 0.000 0.191 202 E C 2.160 178.732 176.600 -0.047 0.000 0.982 202 E CA 0.793 57.169 56.400 -0.039 0.000 0.809 202 E CB -0.246 29.391 29.700 -0.105 0.000 0.756 202 E HN 0.150 nan 8.360 nan 0.000 0.459 203 V N 1.702 121.588 119.914 -0.047 0.000 2.343 203 V HA -0.219 3.903 4.120 0.003 0.000 0.247 203 V C 2.407 178.482 176.094 -0.032 0.000 1.051 203 V CA 1.360 63.638 62.300 -0.038 0.000 1.036 203 V CB -0.425 31.387 31.823 -0.018 0.000 0.654 203 V HN 0.189 nan 8.190 nan 0.000 0.451 204 I N -0.191 120.362 120.570 -0.029 0.000 2.286 204 I HA -0.254 3.918 4.170 0.003 0.000 0.248 204 I C 2.564 178.657 176.117 -0.041 0.000 1.115 204 I CA 1.637 62.893 61.300 -0.073 0.000 1.392 204 I CB -0.408 37.580 38.000 -0.020 0.000 1.065 204 I HN 0.288 nan 8.210 nan 0.000 0.418 205 K N 1.424 121.854 120.400 0.050 0.000 2.057 205 K HA -0.168 4.154 4.320 0.003 0.000 0.207 205 K C 2.185 178.863 176.600 0.130 0.000 1.049 205 K CA 1.365 57.724 56.287 0.119 0.000 0.931 205 K CB -0.029 32.519 32.500 0.080 0.000 0.714 205 K HN 0.262 nan 8.250 nan 0.000 0.440 206 L N 0.835 122.099 121.223 0.068 0.000 2.056 206 L HA -0.152 4.191 4.340 0.003 0.000 0.207 206 L C 2.366 179.320 176.870 0.139 0.000 1.078 206 L CA 0.918 55.827 54.840 0.114 0.000 0.749 206 L CB -0.239 41.847 42.059 0.045 0.000 0.901 206 L HN 0.210 nan 8.230 nan 0.000 0.433 207 I N -1.088 119.495 120.570 0.023 0.000 2.163 207 I HA -0.331 3.841 4.170 0.003 0.000 0.243 207 I C 2.603 178.716 176.117 -0.007 0.000 1.085 207 I CA 1.104 62.380 61.300 -0.039 0.000 1.347 207 I CB -0.480 37.423 38.000 -0.162 0.000 1.044 207 I HN 0.337 nan 8.210 nan 0.000 0.408 208 H N -0.361 118.764 119.070 0.092 0.000 2.357 208 H HA -0.174 4.384 4.556 0.003 0.000 0.301 208 H C 2.002 177.400 175.328 0.116 0.000 1.082 208 H CA 1.451 57.550 56.048 0.085 0.000 1.342 208 H CB -0.551 29.263 29.762 0.087 0.000 1.389 208 H HN 0.302 nan 8.280 nan 0.000 0.511 209 F N 1.361 121.398 119.950 0.144 0.000 2.171 209 F HA -0.111 4.418 4.527 0.004 0.000 0.300 209 F C 1.860 177.705 175.800 0.076 0.000 1.090 209 F CA 0.976 59.035 58.000 0.099 0.000 1.293 209 F CB -0.352 38.697 39.000 0.083 0.000 1.013 209 F HN -0.013 nan 8.300 nan 0.000 0.486 210 L N 0.295 121.540 121.223 0.038 0.000 2.627 210 L HA 0.086 4.428 4.340 0.003 0.000 0.232 210 L C 0.225 177.037 176.870 -0.096 0.000 1.150 210 L CA 0.263 55.060 54.840 -0.073 0.000 0.917 210 L CB -0.862 41.239 42.059 0.068 0.000 1.104 210 L HN 0.127 nan 8.230 nan 0.000 0.445 211 E N 0.163 120.333 120.200 -0.050 0.000 2.297 211 E HA -0.225 4.128 4.350 0.003 0.000 0.228 211 E C 0.032 176.613 176.600 -0.032 0.000 1.213 211 E CA 0.246 56.628 56.400 -0.030 0.000 0.712 211 E CB -0.760 28.895 29.700 -0.076 0.000 1.202 211 E HN 0.351 nan 8.360 nan 0.000 0.376 212 R N -0.131 120.359 120.500 -0.016 0.000 2.902 212 R HA 0.669 5.011 4.340 0.003 0.000 0.258 212 R C -0.065 176.225 176.300 -0.017 0.000 1.071 212 R CA 0.093 56.170 56.100 -0.037 0.000 1.024 212 R CB 0.820 31.086 30.300 -0.058 0.000 1.184 212 R HN 0.088 nan 8.270 nan 0.000 0.492 213 K N 2.179 122.565 120.400 -0.023 0.000 2.248 213 K HA 0.349 4.671 4.320 0.003 0.000 0.281 213 K C -2.239 174.335 176.600 -0.043 0.000 1.054 213 K CA -1.687 54.593 56.287 -0.011 0.000 0.903 213 K CB 0.224 32.724 32.500 -0.002 0.000 1.077 213 K HN 0.557 nan 8.250 nan 0.000 0.474 214 P HA 0.127 nan 4.420 nan 0.000 0.256 214 P C -0.420 176.861 177.300 -0.032 0.000 1.689 214 P CA -0.140 62.903 63.100 -0.094 0.000 1.124 214 P CB 0.055 31.628 31.700 -0.212 0.000 1.766 215 S N 1.410 117.099 115.700 -0.018 0.000 2.632 215 S HA 0.218 4.690 4.470 0.003 0.000 0.271 215 S C 1.276 175.879 174.600 0.005 0.000 1.260 215 S CA -0.366 57.833 58.200 -0.001 0.000 1.010 215 S CB 1.851 65.051 63.200 0.001 0.000 0.965 215 S HN 0.128 nan 8.310 nan 0.000 0.534 216 E N 1.032 121.240 120.200 0.014 0.000 2.077 216 E HA -0.129 4.223 4.350 0.003 0.000 0.193 216 E C 1.828 178.445 176.600 0.028 0.000 0.989 216 E CA 1.754 58.167 56.400 0.022 0.000 0.800 216 E CB -0.234 29.480 29.700 0.024 0.000 0.746 216 E HN 0.852 nan 8.360 nan 0.000 0.452 217 E N -0.546 119.669 120.200 0.026 0.000 2.077 217 E HA -0.187 4.165 4.350 0.003 0.000 0.193 217 E C 1.987 178.606 176.600 0.033 0.000 0.989 217 E CA 0.928 57.348 56.400 0.033 0.000 0.800 217 E CB -0.125 29.590 29.700 0.025 0.000 0.746 217 E HN 0.154 nan 8.360 nan 0.000 0.452 218 L N 0.493 121.726 121.223 0.017 0.000 2.027 218 L HA -0.148 4.194 4.340 0.003 0.000 0.206 218 L C 2.178 179.056 176.870 0.014 0.000 1.074 218 L CA 1.418 56.263 54.840 0.007 0.000 0.745 218 L CB -0.437 41.618 42.059 -0.007 0.000 0.898 218 L HN -0.058 nan 8.230 nan 0.000 0.433 219 V N 0.138 120.061 119.914 0.015 0.000 2.332 219 V HA -0.295 3.827 4.120 0.003 0.000 0.248 219 V C 2.325 178.449 176.094 0.050 0.000 1.055 219 V CA 1.980 64.293 62.300 0.022 0.000 1.038 219 V CB -0.886 30.947 31.823 0.016 0.000 0.651 219 V HN 0.458 nan 8.190 nan 0.000 0.450 220 D N -0.211 120.230 120.400 0.068 0.000 2.117 220 D HA -0.135 4.507 4.640 0.003 0.000 0.197 220 D C 2.431 178.833 176.300 0.170 0.000 0.987 220 D CA 1.173 55.244 54.000 0.119 0.000 0.829 220 D CB -0.271 40.598 40.800 0.116 0.000 0.961 220 D HN 0.372 nan 8.370 nan 0.000 0.460 221 R N 0.151 120.712 120.500 0.103 0.000 2.081 221 R HA -0.039 4.303 4.340 0.003 0.000 0.235 221 R C 2.574 178.783 176.300 -0.152 0.000 1.131 221 R CA 0.674 56.769 56.100 -0.009 0.000 0.960 221 R CB -0.343 29.951 30.300 -0.011 0.000 0.856 221 R HN 0.262 nan 8.270 nan 0.000 0.436 222 I N 0.698 121.252 120.570 -0.027 0.000 2.226 222 I HA -0.301 3.871 4.170 0.003 0.000 0.245 222 I C 2.334 178.484 176.117 0.056 0.000 1.100 222 I CA 1.381 62.694 61.300 0.023 0.000 1.374 222 I CB -0.274 37.751 38.000 0.041 0.000 1.057 222 I HN 0.134 nan 8.210 nan 0.000 0.413 223 I N 0.597 121.210 120.570 0.072 0.000 2.127 223 I HA -0.354 3.818 4.170 0.003 0.000 0.241 223 I C 2.709 178.917 176.117 0.151 0.000 1.075 223 I CA 2.183 63.560 61.300 0.127 0.000 1.334 223 I CB -0.687 37.392 38.000 0.133 0.000 1.040 223 I HN 0.434 nan 8.210 nan 0.000 0.405 224 H N -1.139 118.005 119.070 0.124 0.000 2.428 224 H HA -0.187 4.371 4.556 0.003 0.000 0.296 224 H C 2.222 177.619 175.328 0.114 0.000 1.062 224 H CA 1.746 57.857 56.048 0.105 0.000 1.350 224 H CB -0.703 29.108 29.762 0.082 0.000 1.403 224 H HN 0.392 nan 8.280 nan 0.000 0.533 225 H N 1.062 119.880 119.070 -0.420 0.000 2.389 225 H HA -0.064 4.494 4.556 0.004 0.000 0.299 225 H C 1.663 176.970 175.328 -0.034 0.000 1.081 225 H CA 2.221 58.133 56.048 -0.226 0.000 1.345 225 H CB -0.147 29.453 29.762 -0.270 0.000 1.393 225 H HN 0.575 nan 8.280 nan 0.000 0.520 226 T N -1.381 113.178 114.554 0.009 0.000 3.163 226 T HA 0.148 4.500 4.350 0.003 0.000 0.252 226 T C 0.595 175.354 174.700 0.099 0.000 1.056 226 T CA 0.006 62.155 62.100 0.083 0.000 0.947 226 T CB -0.570 68.493 68.868 0.323 0.000 1.016 226 T HN 0.375 nan 8.240 nan 0.000 0.554 227 S N 0.529 116.255 115.700 0.043 0.000 2.579 227 S HA 0.312 4.784 4.470 0.003 0.000 0.275 227 S C 0.784 175.327 174.600 -0.096 0.000 1.345 227 S CA -0.858 57.357 58.200 0.025 0.000 1.031 227 S CB 0.337 63.583 63.200 0.077 0.000 0.892 227 S HN 0.230 nan 8.310 nan 0.000 0.529 228 F N 1.886 121.670 119.950 -0.278 0.000 2.091 228 F HA -0.169 4.359 4.527 0.003 0.000 0.299 228 F C 2.607 178.319 175.800 -0.145 0.000 1.103 228 F CA 2.371 60.206 58.000 -0.276 0.000 1.228 228 F CB -0.596 38.244 39.000 -0.268 0.000 0.984 228 F HN 0.704 nan 8.300 nan 0.000 0.477 229 Q N 0.789 120.544 119.800 -0.075 0.000 2.084 229 Q HA -0.200 4.142 4.340 0.003 0.000 0.202 229 Q C 2.153 178.036 176.000 -0.194 0.000 0.978 229 Q CA 2.211 57.928 55.803 -0.142 0.000 0.844 229 Q CB -0.437 28.308 28.738 0.011 0.000 0.898 229 Q HN 0.603 nan 8.270 nan 0.000 0.426 230 E N -0.870 119.248 120.200 -0.136 0.000 2.072 230 E HA -0.143 4.209 4.350 0.003 0.000 0.191 230 E C 1.975 178.444 176.600 -0.217 0.000 0.985 230 E CA 1.224 57.545 56.400 -0.133 0.000 0.801 230 E CB -0.100 29.552 29.700 -0.080 0.000 0.750 230 E HN 0.444 nan 8.360 nan 0.000 0.452 231 M N 0.484 119.917 119.600 -0.280 0.000 2.229 231 M HA -0.134 4.348 4.480 0.003 0.000 0.264 231 M C 2.347 178.482 176.300 -0.275 0.000 1.063 231 M CA 1.080 56.216 55.300 -0.273 0.000 1.114 231 M CB -0.124 32.333 32.600 -0.239 0.000 1.387 231 M HN -0.075 nan 8.290 nan 0.000 0.420 232 K N 0.516 120.659 120.400 -0.428 0.000 2.148 232 K HA -0.125 4.197 4.320 0.003 0.000 0.204 232 K C 1.234 177.708 176.600 -0.211 0.000 1.050 232 K CA 1.193 57.236 56.287 -0.407 0.000 0.942 232 K CB 0.121 32.209 32.500 -0.686 0.000 0.724 232 K HN 0.303 nan 8.250 nan 0.000 0.446 233 N N 0.889 119.480 118.700 -0.182 0.000 2.422 233 N HA -0.090 4.652 4.740 0.003 0.000 0.181 233 N C -0.035 175.424 175.510 -0.085 0.000 1.080 233 N CA 0.268 53.254 53.050 -0.107 0.000 0.893 233 N CB -0.146 38.291 38.487 -0.083 0.000 0.973 233 N HN 0.136 nan 8.380 nan 0.000 0.456 234 N N 3.049 121.685 118.700 -0.107 0.000 2.402 234 N HA 0.091 4.833 4.740 0.003 0.000 0.252 234 N C -1.630 173.830 175.510 -0.084 0.000 1.118 234 N CA -1.834 51.163 53.050 -0.089 0.000 0.945 234 N CB 1.290 39.705 38.487 -0.120 0.000 1.147 234 N HN 0.025 nan 8.380 nan 0.000 0.495 235 P HA -0.109 nan 4.420 nan 0.000 0.225 235 P C 1.002 178.237 177.300 -0.110 0.000 1.148 235 P CA 0.736 63.796 63.100 -0.066 0.000 0.779 235 P CB 0.466 32.136 31.700 -0.050 0.000 0.780 236 S N -0.313 115.309 115.700 -0.130 0.000 2.436 236 S HA -0.044 4.428 4.470 0.003 0.000 0.228 236 S C 1.710 176.164 174.600 -0.243 0.000 1.014 236 S CA 1.756 59.838 58.200 -0.197 0.000 0.950 236 S CB -0.738 62.365 63.200 -0.161 0.000 0.784 236 S HN 0.361 nan 8.310 nan 0.000 0.504 237 T N -1.080 113.369 114.554 -0.176 0.000 3.010 237 T HA 0.181 4.533 4.350 0.003 0.000 0.257 237 T C 0.878 175.528 174.700 -0.083 0.000 1.020 237 T CA 0.181 62.186 62.100 -0.157 0.000 0.938 237 T CB -0.658 68.145 68.868 -0.109 0.000 1.049 237 T HN 0.657 nan 8.240 nan 0.000 0.522 238 N N -0.325 118.340 118.700 -0.058 0.000 2.235 238 N HA 0.042 4.784 4.740 0.003 0.000 0.209 238 N C -0.227 175.368 175.510 0.142 0.000 1.122 238 N CA -0.652 52.429 53.050 0.052 0.000 0.845 238 N CB -0.340 38.156 38.487 0.015 0.000 1.004 238 N HN 0.174 nan 8.380 nan 0.000 0.499 239 Y N 0.181 120.409 120.300 -0.121 0.000 4.705 239 Y HA -0.298 4.254 4.550 0.004 0.000 0.226 239 Y C 1.849 177.760 175.900 0.019 0.000 1.039 239 Y CA 1.235 59.303 58.100 -0.053 0.000 1.968 239 Y CB -2.641 35.639 38.460 -0.300 0.000 1.614 239 Y HN 0.482 nan 8.280 nan 0.000 0.619 240 T N -4.842 109.783 114.554 0.117 0.000 3.098 240 T HA -0.126 4.226 4.350 0.003 0.000 0.266 240 T C 1.658 176.402 174.700 0.072 0.000 1.145 240 T CA 1.225 63.377 62.100 0.087 0.000 1.092 240 T CB -0.448 68.450 68.868 0.050 0.000 0.908 240 T HN 0.608 nan 8.240 nan 0.000 0.526 241 T N 0.061 114.666 114.554 0.086 0.000 3.085 241 T HA 0.261 4.613 4.350 0.003 0.000 0.263 241 T C 0.746 175.510 174.700 0.107 0.000 1.127 241 T CA -0.143 62.006 62.100 0.082 0.000 1.103 241 T CB -0.591 68.319 68.868 0.071 0.000 0.921 241 T HN 0.393 nan 8.240 nan 0.000 0.510 242 L N 3.356 124.650 121.223 0.118 0.000 2.380 242 L HA 0.344 4.686 4.340 0.003 0.000 0.273 242 L C -1.795 175.104 176.870 0.048 0.000 1.138 242 L CA -2.301 52.582 54.840 0.070 0.000 0.832 242 L CB 0.447 42.521 42.059 0.024 0.000 1.124 242 L HN 0.089 nan 8.230 nan 0.000 0.454 243 P HA 0.037 nan 4.420 nan 0.000 0.272 243 P C -0.435 176.874 177.300 0.015 0.000 1.223 243 P CA -0.369 62.745 63.100 0.022 0.000 0.784 243 P CB 0.934 32.645 31.700 0.017 0.000 0.923 244 D N 1.026 121.433 120.400 0.012 0.000 2.221 244 D HA -0.161 4.481 4.640 0.003 0.000 0.204 244 D C 1.433 177.730 176.300 -0.005 0.000 0.982 244 D CA 1.496 55.499 54.000 0.006 0.000 0.857 244 D CB -0.228 40.575 40.800 0.005 0.000 0.934 244 D HN 0.497 nan 8.370 nan 0.000 0.475 245 E N -0.384 119.813 120.200 -0.005 0.000 2.274 245 E HA -0.010 4.343 4.350 0.003 0.000 0.194 245 E C 1.883 178.472 176.600 -0.019 0.000 0.996 245 E CA 0.430 56.823 56.400 -0.012 0.000 0.840 245 E CB 0.085 29.780 29.700 -0.008 0.000 0.772 245 E HN 0.392 nan 8.360 nan 0.000 0.491 246 I N -0.930 119.631 120.570 -0.016 0.000 2.685 246 I HA 0.091 4.263 4.170 0.003 0.000 0.251 246 I C 0.761 176.855 176.117 -0.038 0.000 1.102 246 I CA 0.524 61.809 61.300 -0.025 0.000 1.442 246 I CB 0.309 38.297 38.000 -0.020 0.000 1.194 246 I HN 0.006 nan 8.210 nan 0.000 0.448 247 M N 1.577 121.164 119.600 -0.021 0.000 2.035 247 M HA 0.229 4.711 4.480 0.003 0.000 0.286 247 M C -0.806 175.494 176.300 -0.001 0.000 0.907 247 M CA -0.329 54.958 55.300 -0.022 0.000 0.935 247 M CB 1.414 34.031 32.600 0.028 0.000 1.557 247 M HN -0.038 nan 8.290 nan 0.000 0.426 248 N N 3.024 121.711 118.700 -0.021 0.000 2.807 248 N HA 0.108 4.850 4.740 0.003 0.000 0.259 248 N C 0.452 175.966 175.510 0.007 0.000 1.149 248 N CA 0.287 53.333 53.050 -0.007 0.000 1.042 248 N CB 0.462 38.938 38.487 -0.019 0.000 1.367 248 N HN 0.637 nan 8.380 nan 0.000 0.516 249 Q N 0.946 120.765 119.800 0.031 0.000 2.541 249 Q HA -0.040 4.302 4.340 0.003 0.000 0.215 249 Q C 0.889 176.906 176.000 0.029 0.000 0.977 249 Q CA 0.697 56.528 55.803 0.046 0.000 0.934 249 Q CB 0.322 29.107 28.738 0.079 0.000 0.988 249 Q HN 0.512 nan 8.270 nan 0.000 0.521 250 K N 0.208 120.619 120.400 0.018 0.000 2.155 250 K HA -0.032 4.290 4.320 0.003 0.000 0.203 250 K C 1.858 178.464 176.600 0.010 0.000 1.052 250 K CA 0.669 56.963 56.287 0.013 0.000 0.948 250 K CB 0.172 32.677 32.500 0.009 0.000 0.728 250 K HN 0.204 nan 8.250 nan 0.000 0.448 251 L N -0.298 120.930 121.223 0.009 0.000 2.068 251 L HA 0.001 4.343 4.340 0.003 0.000 0.204 251 L C 1.000 177.882 176.870 0.020 0.000 1.076 251 L CA 0.432 55.280 54.840 0.013 0.000 0.753 251 L CB 0.176 42.237 42.059 0.004 0.000 0.910 251 L HN -0.048 nan 8.230 nan 0.000 0.439 252 S N -0.782 114.927 115.700 0.016 0.000 2.592 252 S HA 0.380 4.852 4.470 0.003 0.000 0.275 252 S C -2.737 171.877 174.600 0.022 0.000 1.169 252 S CA -1.137 57.062 58.200 -0.001 0.000 0.958 252 S CB 1.770 64.989 63.200 0.032 0.000 1.095 252 S HN -0.181 nan 8.310 nan 0.000 0.471 253 P HA 0.229 nan 4.420 nan 0.000 0.274 253 P C 0.559 177.937 177.300 0.130 0.000 1.231 253 P CA -0.494 62.658 63.100 0.087 0.000 0.790 253 P CB 0.475 32.219 31.700 0.074 0.000 0.951 254 F N 1.569 121.557 119.950 0.063 0.000 2.102 254 F HA -0.054 4.475 4.527 0.004 0.000 0.298 254 F C 1.370 177.228 175.800 0.096 0.000 1.105 254 F CA 1.360 59.408 58.000 0.080 0.000 1.239 254 F CB 0.079 39.116 39.000 0.062 0.000 0.991 254 F HN 0.073 nan 8.300 nan 0.000 0.474 255 M N 1.684 121.480 119.600 0.327 0.000 2.974 255 M HA 0.130 4.612 4.480 0.003 0.000 0.301 255 M C 1.167 177.652 176.300 0.307 0.000 1.409 255 M CA 0.332 55.792 55.300 0.267 0.000 1.515 255 M CB 0.073 32.634 32.600 -0.064 0.000 1.163 255 M HN 0.257 nan 8.290 nan 0.000 0.520 256 R N 1.945 122.579 120.500 0.224 0.000 2.060 256 R HA -0.024 4.318 4.340 0.003 0.000 0.225 256 R C 1.308 177.667 176.300 0.098 0.000 1.155 256 R CA 1.577 57.729 56.100 0.086 0.000 0.930 256 R CB 0.532 30.784 30.300 -0.079 0.000 0.829 256 R HN 0.482 nan 8.270 nan 0.000 0.433 257 K N -2.906 117.442 120.400 -0.087 0.000 2.556 257 K HA 0.179 4.501 4.320 0.003 0.000 0.201 257 K C 0.291 176.308 176.600 -0.972 0.000 1.423 257 K CA 0.599 56.672 56.287 -0.357 0.000 1.010 257 K CB 1.422 33.785 32.500 -0.228 0.000 1.409 257 K HN 0.433 nan 8.250 nan 0.000 0.538 258 G N 3.463 111.849 108.800 -0.691 0.000 2.273 258 G HA2 -0.245 3.717 3.960 0.003 0.000 0.280 258 G HA3 -0.245 3.717 3.960 0.003 0.000 0.280 258 G C 0.066 174.743 174.900 -0.372 0.000 1.047 258 G CA 0.959 45.656 45.100 -0.672 0.000 0.869 258 G HN 0.432 nan 8.290 nan 0.000 0.502 259 I N -4.131 116.339 120.570 -0.167 0.000 3.294 259 I HA 0.917 5.089 4.170 0.003 0.000 0.311 259 I C -0.075 176.125 176.117 0.139 0.000 1.111 259 I CA -1.276 60.006 61.300 -0.030 0.000 0.976 259 I CB 2.115 40.054 38.000 -0.102 0.000 1.260 259 I HN -0.056 nan 8.210 nan 0.000 0.474 260 T N 1.589 116.240 114.554 0.162 0.000 2.779 260 T HA 0.621 4.973 4.350 0.003 0.000 0.280 260 T C 0.458 175.224 174.700 0.109 0.000 0.987 260 T CA 0.350 62.574 62.100 0.208 0.000 0.966 260 T CB 1.207 70.238 68.868 0.271 0.000 0.933 260 T HN 1.281 nan 8.240 nan 0.000 0.442 261 G N 3.223 112.104 108.800 0.135 0.000 2.184 261 G HA2 -0.190 3.772 3.960 0.003 0.000 0.206 261 G HA3 -0.190 3.772 3.960 0.003 0.000 0.206 261 G C 0.662 175.391 174.900 -0.285 0.000 0.995 261 G CA 0.178 45.233 45.100 -0.075 0.000 0.651 261 G HN 0.717 nan 8.290 nan 0.000 0.511 262 D N 0.395 120.754 120.400 -0.067 0.000 2.310 262 D HA -0.048 4.594 4.640 0.003 0.000 0.212 262 D C 2.313 178.650 176.300 0.062 0.000 0.965 262 D CA 1.424 55.404 54.000 -0.034 0.000 0.879 262 D CB -0.276 40.543 40.800 0.032 0.000 0.921 262 D HN 0.717 nan 8.370 nan 0.000 0.510 263 W N 0.973 122.291 121.300 0.030 0.000 2.350 263 W HA -0.129 4.532 4.660 0.002 0.000 0.289 263 W C 1.234 177.820 176.519 0.111 0.000 1.215 263 W CA 0.422 57.825 57.345 0.096 0.000 1.236 263 W CB -0.848 28.507 29.460 -0.176 0.000 1.130 263 W HN -0.030 nan 8.180 nan 0.000 0.541 264 K N 0.696 120.580 120.400 -0.861 0.000 2.280 264 K HA -0.131 4.191 4.320 0.003 0.000 0.202 264 K C 1.394 177.800 176.600 -0.323 0.000 1.047 264 K CA 1.321 57.130 56.287 -0.796 0.000 0.942 264 K CB -0.290 31.611 32.500 -0.997 0.000 0.739 264 K HN 0.154 nan 8.250 nan 0.000 0.457 265 N N 0.039 118.580 118.700 -0.264 0.000 2.398 265 N HA -0.022 4.720 4.740 0.003 0.000 0.188 265 N C 0.666 175.824 175.510 -0.587 0.000 1.122 265 N CA 0.778 53.610 53.050 -0.363 0.000 0.866 265 N CB 0.344 38.596 38.487 -0.391 0.000 0.970 265 N HN 0.402 nan 8.380 nan 0.000 0.462 266 H N -1.680 117.306 119.070 -0.140 0.000 2.824 266 H HA 0.262 4.819 4.556 0.003 0.000 0.238 266 H C -0.318 174.909 175.328 -0.169 0.000 0.931 266 H CA -0.356 55.480 56.048 -0.352 0.000 1.090 266 H CB 0.164 29.408 29.762 -0.864 0.000 1.433 266 H HN -0.060 nan 8.280 nan 0.000 0.437 267 F N 3.161 123.177 119.950 0.110 0.000 2.495 267 F HA 0.163 4.694 4.527 0.006 0.000 0.365 267 F C 1.233 177.107 175.800 0.123 0.000 1.090 267 F CA -0.476 57.669 58.000 0.242 0.000 1.235 267 F CB 0.566 39.743 39.000 0.296 0.000 1.119 267 F HN 0.036 nan 8.300 nan 0.000 0.562 268 T N -0.229 114.476 114.554 0.251 0.000 2.788 268 T HA 0.208 4.560 4.350 0.003 0.000 0.287 268 T C 1.260 176.075 174.700 0.192 0.000 1.007 268 T CA -0.915 61.276 62.100 0.153 0.000 1.005 268 T CB 1.015 69.941 68.868 0.097 0.000 1.012 268 T HN 0.317 nan 8.240 nan 0.000 0.530 269 V N 1.451 121.441 119.914 0.127 0.000 2.343 269 V HA -0.142 3.980 4.120 0.003 0.000 0.247 269 V C 3.046 179.219 176.094 0.132 0.000 1.051 269 V CA 2.301 64.676 62.300 0.124 0.000 1.036 269 V CB -1.650 30.219 31.823 0.077 0.000 0.654 269 V HN 1.078 nan 8.190 nan 0.000 0.451 270 A N -0.297 122.589 122.820 0.110 0.000 1.898 270 A HA -0.178 4.144 4.320 0.003 0.000 0.216 270 A C 2.152 179.817 177.584 0.136 0.000 1.181 270 A CA 1.988 54.086 52.037 0.100 0.000 0.620 270 A CB -0.564 18.478 19.000 0.070 0.000 0.819 270 A HN 0.446 nan 8.150 nan 0.000 0.442 271 L N 0.458 121.782 121.223 0.167 0.000 2.083 271 L HA -0.143 4.199 4.340 0.003 0.000 0.209 271 L C 1.994 179.088 176.870 0.374 0.000 1.083 271 L CA 2.437 57.406 54.840 0.216 0.000 0.752 271 L CB -0.798 41.353 42.059 0.153 0.000 0.899 271 L HN 0.500 nan 8.230 nan 0.000 0.433 272 N N -0.227 118.707 118.700 0.389 0.000 2.084 272 N HA -0.217 4.525 4.740 0.003 0.000 0.190 272 N C 1.804 177.428 175.510 0.191 0.000 1.030 272 N CA 1.803 55.017 53.050 0.274 0.000 0.849 272 N CB -0.073 38.548 38.487 0.224 0.000 1.012 272 N HN 0.473 nan 8.380 nan 0.000 0.423 273 E N 0.067 120.365 120.200 0.163 0.000 2.085 273 E HA -0.227 4.125 4.350 0.003 0.000 0.194 273 E C 1.828 178.510 176.600 0.137 0.000 0.994 273 E CA 1.047 57.521 56.400 0.123 0.000 0.801 273 E CB -0.069 29.689 29.700 0.096 0.000 0.743 273 E HN 0.379 nan 8.360 nan 0.000 0.453 274 K N 0.222 120.717 120.400 0.158 0.000 2.025 274 K HA -0.172 4.150 4.320 0.003 0.000 0.207 274 K C 2.009 178.722 176.600 0.188 0.000 1.049 274 K CA 1.093 57.465 56.287 0.142 0.000 0.933 274 K CB -0.201 32.370 32.500 0.118 0.000 0.714 274 K HN 0.037 nan 8.250 nan 0.000 0.438 275 F N 2.366 122.382 119.950 0.110 0.000 2.102 275 F HA -0.235 4.294 4.527 0.003 0.000 0.298 275 F C 1.707 177.586 175.800 0.132 0.000 1.105 275 F CA 1.886 59.966 58.000 0.133 0.000 1.239 275 F CB -0.198 38.902 39.000 0.167 0.000 0.991 275 F HN 0.142 nan 8.300 nan 0.000 0.474 276 D N 0.274 120.843 120.400 0.281 0.000 2.123 276 D HA -0.212 4.430 4.640 0.003 0.000 0.196 276 D C 2.188 178.565 176.300 0.129 0.000 0.992 276 D CA 1.333 55.426 54.000 0.156 0.000 0.833 276 D CB -0.389 40.451 40.800 0.067 0.000 0.954 276 D HN 0.330 nan 8.370 nan 0.000 0.455 277 K N -0.139 120.322 120.400 0.103 0.000 2.026 277 K HA -0.192 4.130 4.320 0.003 0.000 0.208 277 K C 2.246 178.866 176.600 0.032 0.000 1.048 277 K CA 1.124 57.450 56.287 0.064 0.000 0.929 277 K CB -0.101 32.434 32.500 0.057 0.000 0.713 277 K HN 0.192 nan 8.250 nan 0.000 0.439 278 H N -0.503 118.519 119.070 -0.080 0.000 2.353 278 H HA -0.190 4.369 4.556 0.004 0.000 0.300 278 H C 1.914 177.104 175.328 -0.229 0.000 1.090 278 H CA 1.976 57.915 56.048 -0.182 0.000 1.327 278 H CB -0.261 29.355 29.762 -0.244 0.000 1.383 278 H HN 0.345 nan 8.280 nan 0.000 0.508 279 Y N 1.797 121.973 120.300 -0.206 0.000 2.128 279 Y HA -0.206 4.346 4.550 0.003 0.000 0.284 279 Y C 2.892 178.734 175.900 -0.097 0.000 1.154 279 Y CA 2.209 60.226 58.100 -0.138 0.000 1.149 279 Y CB -0.219 38.207 38.460 -0.057 0.000 0.976 279 Y HN 0.230 nan 8.280 nan 0.000 0.505 280 E N -0.119 120.148 120.200 0.112 0.000 2.085 280 E HA -0.254 4.098 4.350 0.003 0.000 0.194 280 E C 1.904 178.443 176.600 -0.102 0.000 0.994 280 E CA 1.589 58.017 56.400 0.047 0.000 0.801 280 E CB -0.032 29.709 29.700 0.068 0.000 0.743 280 E HN 0.566 nan 8.360 nan 0.000 0.453 281 Q N -0.045 119.646 119.800 -0.183 0.000 2.119 281 Q HA -0.116 4.226 4.340 0.003 0.000 0.201 281 Q C 2.128 177.949 176.000 -0.298 0.000 0.972 281 Q CA 0.996 56.663 55.803 -0.228 0.000 0.847 281 Q CB -0.211 28.366 28.738 -0.268 0.000 0.903 281 Q HN 0.369 nan 8.270 nan 0.000 0.433 282 Q N -0.866 118.663 119.800 -0.452 0.000 2.172 282 Q HA 0.046 4.389 4.340 0.003 0.000 0.200 282 Q C 1.627 177.464 176.000 -0.272 0.000 0.964 282 Q CA 0.835 56.365 55.803 -0.456 0.000 0.855 282 Q CB 0.212 28.481 28.738 -0.781 0.000 0.918 282 Q HN 0.364 nan 8.270 nan 0.000 0.444 283 M N 0.124 119.553 119.600 -0.284 0.000 2.308 283 M HA 0.072 4.554 4.480 0.003 0.000 0.269 283 M C 1.655 177.905 176.300 -0.082 0.000 1.040 283 M CA 0.342 55.532 55.300 -0.184 0.000 1.024 283 M CB -0.118 32.300 32.600 -0.303 0.000 1.465 283 M HN 0.127 nan 8.290 nan 0.000 0.517 284 K N 1.169 121.524 120.400 -0.074 0.000 2.127 284 K HA -0.158 4.164 4.320 0.003 0.000 0.208 284 K C 0.997 177.587 176.600 -0.017 0.000 1.047 284 K CA 2.111 58.381 56.287 -0.027 0.000 0.927 284 K CB -0.692 31.788 32.500 -0.034 0.000 0.716 284 K HN 0.322 nan 8.250 nan 0.000 0.450 285 E N 1.664 121.846 120.200 -0.030 0.000 2.354 285 E HA 0.157 4.509 4.350 0.003 0.000 0.260 285 E C -0.353 176.248 176.600 0.002 0.000 1.405 285 E CA -0.043 56.349 56.400 -0.013 0.000 1.728 285 E CB 0.183 29.870 29.700 -0.021 0.000 1.471 285 E HN 0.379 nan 8.360 nan 0.000 0.441 286 S N -0.907 114.795 115.700 0.004 0.000 2.540 286 S HA 0.399 4.871 4.470 0.003 0.000 0.275 286 S C 1.037 175.636 174.600 -0.002 0.000 1.123 286 S CA 0.237 58.440 58.200 0.006 0.000 0.907 286 S CB 1.692 64.868 63.200 -0.040 0.000 1.081 286 S HN 0.500 nan 8.310 nan 0.000 0.476 287 T N 1.892 116.477 114.554 0.051 0.000 3.100 287 T HA 0.176 4.529 4.350 0.003 0.000 0.253 287 T C 0.638 175.237 174.700 -0.168 0.000 1.118 287 T CA 0.040 62.185 62.100 0.074 0.000 1.058 287 T CB -0.353 68.681 68.868 0.276 0.000 0.953 287 T HN 0.396 nan 8.240 nan 0.000 0.515 288 L N 2.472 123.332 121.223 -0.606 0.000 2.418 288 L HA 0.435 4.777 4.340 0.003 0.000 0.274 288 L C -0.625 176.012 176.870 -0.388 0.000 1.135 288 L CA 0.039 54.204 54.840 -1.125 0.000 0.870 288 L CB 0.147 41.410 42.059 -1.327 0.000 1.154 288 L HN -0.059 nan 8.230 nan 0.000 0.462 289 K N 5.698 125.892 120.400 -0.343 0.000 2.397 289 K HA 0.456 4.778 4.320 0.003 0.000 0.253 289 K C -1.109 175.397 176.600 -0.157 0.000 0.932 289 K CA -0.291 55.947 56.287 -0.082 0.000 0.795 289 K CB 1.686 34.144 32.500 -0.070 0.000 1.159 289 K HN 0.372 nan 8.250 nan 0.000 0.424 290 F N 0.876 120.913 119.950 0.145 0.000 2.509 290 F HA 0.537 5.067 4.527 0.004 0.000 0.334 290 F C 0.736 176.563 175.800 0.044 0.000 1.060 290 F CA -0.804 57.294 58.000 0.163 0.000 0.997 290 F CB 1.375 40.572 39.000 0.329 0.000 1.271 290 F HN 0.097 nan 8.300 nan 0.000 0.488 291 R N 0.152 120.807 120.500 0.257 0.000 2.534 291 R HA 0.514 4.856 4.340 0.003 0.000 0.301 291 R C -0.594 175.802 176.300 0.160 0.000 0.961 291 R CA -0.719 55.465 56.100 0.140 0.000 0.871 291 R CB 2.093 32.441 30.300 0.081 0.000 1.170 291 R HN 0.818 nan 8.270 nan 0.000 0.446 292 T N 0.000 114.615 114.554 0.102 0.000 3.816 292 T HA 0.000 4.352 4.350 0.003 0.000 0.228 292 T CA 0.000 62.184 62.100 0.139 0.000 1.349 292 T CB 0.000 68.785 68.868 -0.138 0.000 0.612 292 T HN 0.000 nan 8.240 nan 0.000 0.658