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 2wv0_1_E DATA FIRST_RESID 3 DATA SEQUENCE INKQSPIPIY YQIMEQLKTQ IKNGELQPDM PLPSEREYAE QFGISRMTVR DATA SEQUENCE QALSNLVNEG LLXXXXXXGT FVSKPKMEQA LQGLTSFTED MKSRGMTPGS DATA SEQUENCE RLIDYQLIDS TEELAAILGC GHPSSIHKIT RVRLANDIPM AIESSHIPFE DATA SEQUENCE LAGELNESHF QSSIYDHIER YNSIPISRAK QELEPSAATT EEANILGIQK DATA SEQUENCE GAPVLLIKRT TYLQNGTAFE HAKSVYRGDR YTFVHYMDRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.062 176.117 -0.092 0.000 1.063 3 I CA 0.000 61.162 61.300 -0.230 0.000 1.566 3 I CB 0.000 37.760 38.000 -0.400 0.000 1.214 4 N N 6.105 124.755 118.700 -0.083 0.000 2.621 4 N HA 0.335 5.075 4.740 -0.000 0.000 0.237 4 N C 0.717 176.204 175.510 -0.038 0.000 0.997 4 N CA -0.137 52.887 53.050 -0.044 0.000 0.918 4 N CB 1.852 40.317 38.487 -0.036 0.000 1.122 4 N HN 0.727 nan 8.380 nan 0.000 0.510 5 K N 1.277 121.664 120.400 -0.022 0.000 2.211 5 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 5 K C 1.539 178.133 176.600 -0.010 0.000 1.050 5 K CA 1.116 57.395 56.287 -0.013 0.000 0.945 5 K CB -0.207 32.294 32.500 0.002 0.000 0.732 5 K HN 0.345 nan 8.250 nan 0.000 0.451 6 Q N 0.232 120.026 119.800 -0.010 0.000 2.425 6 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 6 Q C 0.773 176.763 176.000 -0.016 0.000 0.933 6 Q CA 0.217 56.014 55.803 -0.010 0.000 0.939 6 Q CB -0.026 28.708 28.738 -0.006 0.000 1.044 6 Q HN 0.509 nan 8.270 nan 0.000 0.513 7 S N 1.803 117.490 115.700 -0.022 0.000 2.560 7 S HA 0.068 4.538 4.470 -0.000 0.000 0.284 7 S C -1.472 173.107 174.600 -0.034 0.000 1.327 7 S CA -1.156 57.026 58.200 -0.029 0.000 1.055 7 S CB 0.810 63.990 63.200 -0.034 0.000 0.868 7 S HN -0.052 nan 8.310 nan 0.000 0.506 8 P HA -0.035 nan 4.420 nan 0.000 0.217 8 P C -0.034 177.223 177.300 -0.073 0.000 1.148 8 P CA 0.949 64.019 63.100 -0.050 0.000 0.828 8 P CB -0.113 31.555 31.700 -0.054 0.000 0.783 9 I N 1.014 121.532 120.570 -0.087 0.000 2.598 9 I HA 0.041 4.211 4.170 -0.000 0.000 0.284 9 I C -1.942 174.122 176.117 -0.089 0.000 1.140 9 I CA -2.085 59.136 61.300 -0.131 0.000 1.420 9 I CB -0.083 37.856 38.000 -0.101 0.000 1.387 9 I HN -0.167 nan 8.210 nan 0.000 0.553 10 P HA -0.028 nan 4.420 nan 0.000 0.266 10 P C 0.951 178.239 177.300 -0.019 0.000 1.193 10 P CA -0.094 62.995 63.100 -0.019 0.000 0.770 10 P CB 0.525 32.234 31.700 0.015 0.000 0.836 11 I N 1.905 122.492 120.570 0.030 0.000 2.127 11 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 11 I C 2.299 178.409 176.117 -0.011 0.000 1.075 11 I CA 2.178 63.476 61.300 -0.003 0.000 1.334 11 I CB -1.755 36.261 38.000 0.027 0.000 1.040 11 I HN 0.508 nan 8.210 nan 0.000 0.405 12 Y N 0.772 121.073 120.300 0.003 0.000 2.256 12 Y HA -0.313 4.237 4.550 -0.000 0.000 0.288 12 Y C 2.714 178.616 175.900 0.004 0.000 1.155 12 Y CA 1.510 59.607 58.100 -0.006 0.000 1.203 12 Y CB -1.433 37.034 38.460 0.013 0.000 0.980 12 Y HN 0.164 nan 8.280 nan 0.000 0.530 13 Y N 1.309 121.051 120.300 -0.929 0.000 2.220 13 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 13 Y C 2.465 178.140 175.900 -0.375 0.000 1.129 13 Y CA 1.897 59.522 58.100 -0.792 0.000 1.161 13 Y CB -0.321 37.714 38.460 -0.708 0.000 0.997 13 Y HN 0.234 nan 8.280 nan 0.000 0.522 14 Q N 0.055 119.786 119.800 -0.115 0.000 2.135 14 Q HA -0.192 4.147 4.340 -0.000 0.000 0.204 14 Q C 2.194 178.050 176.000 -0.241 0.000 0.981 14 Q CA 2.064 57.782 55.803 -0.142 0.000 0.856 14 Q CB -0.155 28.500 28.738 -0.138 0.000 0.902 14 Q HN 0.583 nan 8.270 nan 0.000 0.425 15 I N 0.053 120.469 120.570 -0.257 0.000 2.202 15 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 15 I C 2.357 178.345 176.117 -0.216 0.000 1.091 15 I CA 1.051 62.201 61.300 -0.248 0.000 1.368 15 I CB -0.233 37.653 38.000 -0.190 0.000 1.058 15 I HN 0.260 nan 8.210 nan 0.000 0.410 16 M N 0.098 119.550 119.600 -0.246 0.000 2.082 16 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 16 M C 2.285 178.432 176.300 -0.256 0.000 1.069 16 M CA 1.737 56.889 55.300 -0.246 0.000 1.102 16 M CB -0.499 31.912 32.600 -0.315 0.000 1.336 16 M HN 0.160 nan 8.290 nan 0.000 0.404 17 E N 0.321 120.318 120.200 -0.338 0.000 2.077 17 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 17 E C 1.947 178.462 176.600 -0.142 0.000 0.989 17 E CA 1.290 57.537 56.400 -0.255 0.000 0.800 17 E CB -0.422 29.123 29.700 -0.259 0.000 0.746 17 E HN 0.631 nan 8.360 nan 0.000 0.452 18 Q N -0.015 119.708 119.800 -0.128 0.000 2.123 18 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 18 Q C 2.394 178.378 176.000 -0.027 0.000 0.966 18 Q CA 0.688 56.453 55.803 -0.063 0.000 0.845 18 Q CB 0.007 28.713 28.738 -0.053 0.000 0.907 18 Q HN 0.264 nan 8.270 nan 0.000 0.439 19 L N 0.391 121.585 121.223 -0.048 0.000 2.156 19 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 19 L C 2.245 179.102 176.870 -0.021 0.000 1.095 19 L CA 0.926 55.755 54.840 -0.018 0.000 0.770 19 L CB -0.374 41.658 42.059 -0.046 0.000 0.914 19 L HN 0.134 nan 8.230 nan 0.000 0.439 20 K N 0.065 120.434 120.400 -0.051 0.000 2.057 20 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 20 K C 2.227 178.811 176.600 -0.027 0.000 1.050 20 K CA 1.949 58.209 56.287 -0.045 0.000 0.935 20 K CB -0.273 32.184 32.500 -0.073 0.000 0.715 20 K HN 0.469 nan 8.250 nan 0.000 0.439 21 T N -0.682 113.856 114.554 -0.027 0.000 2.821 21 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 21 T C 1.942 176.644 174.700 0.002 0.000 1.046 21 T CA 1.003 63.096 62.100 -0.012 0.000 1.139 21 T CB -0.198 68.663 68.868 -0.011 0.000 0.871 21 T HN 0.221 nan 8.240 nan 0.000 0.454 22 Q N 0.431 120.237 119.800 0.011 0.000 2.170 22 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 22 Q C 2.385 178.396 176.000 0.019 0.000 0.976 22 Q CA 1.320 57.137 55.803 0.023 0.000 0.858 22 Q CB -0.388 28.376 28.738 0.043 0.000 0.907 22 Q HN 0.599 nan 8.270 nan 0.000 0.433 23 I N 0.749 121.327 120.570 0.013 0.000 2.252 23 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 23 I C 2.774 178.895 176.117 0.006 0.000 1.102 23 I CA 1.471 62.778 61.300 0.012 0.000 1.385 23 I CB -0.354 37.651 38.000 0.009 0.000 1.064 23 I HN 0.147 nan 8.210 nan 0.000 0.414 24 K N 0.668 121.068 120.400 0.001 0.000 2.148 24 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 24 K C 1.582 178.183 176.600 0.002 0.000 1.050 24 K CA 1.826 58.112 56.287 -0.002 0.000 0.942 24 K CB -1.378 31.120 32.500 -0.004 0.000 0.724 24 K HN 0.526 nan 8.250 nan 0.000 0.446 25 N N -1.314 117.389 118.700 0.006 0.000 2.171 25 N HA 0.053 4.793 4.740 -0.000 0.000 0.184 25 N C 1.193 176.708 175.510 0.008 0.000 1.021 25 N CA 0.779 53.834 53.050 0.008 0.000 0.854 25 N CB 0.212 38.706 38.487 0.011 0.000 0.994 25 N HN 0.585 nan 8.380 nan 0.000 0.426 26 G N -0.591 108.216 108.800 0.011 0.000 2.163 26 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.213 26 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.213 26 G C 0.570 175.478 174.900 0.015 0.000 0.991 26 G CA 0.516 45.623 45.100 0.012 0.000 0.653 26 G HN 0.469 nan 8.290 nan 0.000 0.518 27 E N -1.141 119.069 120.200 0.018 0.000 2.516 27 E HA 0.666 5.016 4.350 -0.000 0.000 0.199 27 E C 1.264 177.878 176.600 0.024 0.000 1.069 27 E CA 1.770 58.182 56.400 0.021 0.000 0.876 27 E CB -0.421 29.295 29.700 0.026 0.000 0.843 27 E HN 2.401 nan 8.360 nan 0.000 0.530 28 L N 0.204 121.443 121.223 0.025 0.000 2.528 28 L HA 0.777 5.117 4.340 -0.000 0.000 0.267 28 L C -0.422 176.465 176.870 0.028 0.000 0.961 28 L CA -1.142 53.715 54.840 0.028 0.000 0.866 28 L CB 1.228 43.310 42.059 0.038 0.000 1.248 28 L HN 0.169 nan 8.230 nan 0.000 0.404 29 Q N 2.737 122.554 119.800 0.029 0.000 2.193 29 Q HA 0.725 5.065 4.340 -0.000 0.000 0.246 29 Q C -2.353 173.674 176.000 0.045 0.000 0.959 29 Q CA -1.515 54.306 55.803 0.031 0.000 0.904 29 Q CB 1.554 30.308 28.738 0.027 0.000 1.238 29 Q HN 0.699 nan 8.270 nan 0.000 0.469 30 P HA -0.072 nan 4.420 nan 0.000 0.267 30 P C -0.746 176.598 177.300 0.074 0.000 1.200 30 P CA 0.455 63.586 63.100 0.051 0.000 0.772 30 P CB 0.390 32.109 31.700 0.031 0.000 0.855 31 D N -1.400 119.062 120.400 0.103 0.000 3.006 31 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 31 D C -0.026 176.435 176.300 0.269 0.000 1.116 31 D CA 1.200 55.279 54.000 0.133 0.000 0.998 31 D CB -0.877 39.947 40.800 0.040 0.000 1.124 31 D HN 0.321 nan 8.370 nan 0.000 0.413 32 M N 0.754 120.487 119.600 0.223 0.000 2.233 32 M HA 0.282 4.762 4.480 -0.000 0.000 0.355 32 M C -2.051 174.318 176.300 0.115 0.000 1.191 32 M CA -1.888 53.527 55.300 0.191 0.000 1.101 32 M CB 0.441 33.091 32.600 0.083 0.000 1.592 32 M HN -0.242 nan 8.290 nan 0.000 0.461 33 P HA 0.229 nan 4.420 nan 0.000 0.267 33 P C -0.240 176.874 177.300 -0.309 0.000 1.205 33 P CA -0.212 62.535 63.100 -0.588 0.000 0.765 33 P CB 0.031 31.425 31.700 -0.511 0.000 0.828 34 L N 5.287 126.327 121.223 -0.305 0.000 2.436 34 L HA 0.414 4.754 4.340 -0.000 0.000 0.265 34 L C -1.616 175.145 176.870 -0.182 0.000 1.168 34 L CA -1.866 52.901 54.840 -0.122 0.000 0.815 34 L CB -1.720 40.352 42.059 0.023 0.000 1.109 34 L HN 0.361 nan 8.230 nan 0.000 0.462 35 P HA 0.208 nan 4.420 nan 0.000 0.267 35 P C 0.305 177.393 177.300 -0.352 0.000 1.201 35 P CA 0.314 63.157 63.100 -0.428 0.000 0.775 35 P CB 0.358 31.559 31.700 -0.831 0.000 0.854 36 S N 0.387 115.931 115.700 -0.261 0.000 2.572 36 S HA -0.035 4.435 4.470 -0.000 0.000 0.267 36 S C 1.292 175.860 174.600 -0.052 0.000 1.361 36 S CA -0.262 57.860 58.200 -0.129 0.000 1.009 36 S CB 0.395 63.532 63.200 -0.104 0.000 0.888 36 S HN 0.607 nan 8.310 nan 0.000 0.553 37 E N 1.152 121.377 120.200 0.042 0.000 2.110 37 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 37 E C 2.619 179.271 176.600 0.088 0.000 0.988 37 E CA 1.323 57.794 56.400 0.118 0.000 0.804 37 E CB -0.359 29.389 29.700 0.080 0.000 0.745 37 E HN 0.782 nan 8.360 nan 0.000 0.458 38 R N 0.306 120.818 120.500 0.020 0.000 2.090 38 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 38 R C 2.135 178.418 176.300 -0.028 0.000 1.110 38 R CA 1.871 57.973 56.100 0.004 0.000 0.973 38 R CB -1.776 28.516 30.300 -0.013 0.000 0.869 38 R HN 0.458 nan 8.270 nan 0.000 0.440 39 E N -0.311 119.832 120.200 -0.096 0.000 2.150 39 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 39 E C 1.958 178.432 176.600 -0.211 0.000 0.985 39 E CA 1.141 57.435 56.400 -0.177 0.000 0.814 39 E CB -0.626 28.916 29.700 -0.263 0.000 0.752 39 E HN 0.805 nan 8.360 nan 0.000 0.466 40 Y N 0.384 120.605 120.300 -0.132 0.000 2.200 40 Y HA 0.177 4.727 4.550 -0.000 0.000 0.290 40 Y C 2.970 178.793 175.900 -0.127 0.000 1.137 40 Y CA 0.835 58.818 58.100 -0.194 0.000 1.163 40 Y CB -0.576 37.864 38.460 -0.033 0.000 0.988 40 Y HN 0.332 nan 8.280 nan 0.000 0.518 41 A N -0.031 122.875 122.820 0.143 0.000 2.067 41 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 41 A C 2.106 179.727 177.584 0.063 0.000 1.158 41 A CA 1.795 53.905 52.037 0.123 0.000 0.661 41 A CB -0.866 18.193 19.000 0.099 0.000 0.801 41 A HN 0.485 nan 8.150 nan 0.000 0.452 42 E N -1.668 118.531 120.200 -0.002 0.000 2.102 42 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 42 E C 2.213 178.783 176.600 -0.050 0.000 0.971 42 E CA 1.563 57.949 56.400 -0.023 0.000 0.821 42 E CB -1.213 28.459 29.700 -0.047 0.000 0.777 42 E HN 0.858 nan 8.360 nan 0.000 0.460 43 Q N -0.545 119.165 119.800 -0.150 0.000 2.084 43 Q HA 0.038 4.378 4.340 -0.000 0.000 0.202 43 Q C 2.077 177.998 176.000 -0.132 0.000 0.978 43 Q CA 1.720 57.377 55.803 -0.243 0.000 0.844 43 Q CB -0.722 27.718 28.738 -0.496 0.000 0.898 43 Q HN 0.678 nan 8.270 nan 0.000 0.426 44 F N -0.653 119.339 119.950 0.071 0.000 2.619 44 F HA 0.442 4.969 4.527 -0.000 0.000 0.293 44 F C 1.768 177.592 175.800 0.041 0.000 1.119 44 F CA 0.087 58.120 58.000 0.055 0.000 1.445 44 F CB 0.101 39.137 39.000 0.060 0.000 1.119 44 F HN 0.402 nan 8.300 nan 0.000 0.573 45 G N 1.678 110.593 108.800 0.192 0.000 2.289 45 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.280 45 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.280 45 G C -0.104 174.867 174.900 0.118 0.000 1.089 45 G CA 0.426 45.599 45.100 0.120 0.000 0.939 45 G HN 0.369 nan 8.290 nan 0.000 0.499 46 I N -1.789 118.863 120.570 0.137 0.000 3.516 46 I HA 0.802 4.972 4.170 -0.000 0.000 0.297 46 I C 0.793 176.965 176.117 0.091 0.000 1.139 46 I CA -1.215 60.152 61.300 0.112 0.000 1.020 46 I CB 1.270 39.349 38.000 0.130 0.000 1.341 46 I HN 0.138 nan 8.210 nan 0.000 0.490 47 S N 0.145 115.891 115.700 0.076 0.000 2.592 47 S HA 0.400 4.870 4.470 -0.000 0.000 0.271 47 S C 1.256 175.899 174.600 0.072 0.000 1.326 47 S CA 0.290 58.527 58.200 0.061 0.000 1.024 47 S CB 1.289 64.517 63.200 0.046 0.000 0.921 47 S HN 0.729 nan 8.310 nan 0.000 0.527 48 R N 3.169 123.704 120.500 0.059 0.000 2.115 48 R HA -0.009 4.331 4.340 -0.000 0.000 0.230 48 R C 2.032 178.364 176.300 0.053 0.000 1.111 48 R CA 1.991 58.128 56.100 0.061 0.000 0.976 48 R CB -1.211 29.116 30.300 0.045 0.000 0.870 48 R HN 0.794 nan 8.270 nan 0.000 0.445 49 M N 0.462 120.085 119.600 0.037 0.000 2.319 49 M HA -0.037 4.443 4.480 -0.000 0.000 0.265 49 M C 2.386 178.696 176.300 0.017 0.000 1.068 49 M CA 2.113 57.425 55.300 0.020 0.000 1.118 49 M CB -0.886 31.719 32.600 0.008 0.000 1.395 49 M HN 0.493 nan 8.290 nan 0.000 0.435 50 T N 0.006 114.583 114.554 0.039 0.000 2.985 50 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 50 T C 1.776 176.525 174.700 0.082 0.000 1.076 50 T CA 0.783 62.917 62.100 0.057 0.000 1.135 50 T CB 0.065 68.982 68.868 0.082 0.000 0.890 50 T HN 0.122 nan 8.240 nan 0.000 0.480 51 V N 1.394 121.356 119.914 0.081 0.000 2.407 51 V HA 0.060 4.180 4.120 -0.000 0.000 0.245 51 V C 3.415 179.540 176.094 0.052 0.000 1.041 51 V CA 2.056 64.402 62.300 0.077 0.000 1.040 51 V CB -1.198 30.701 31.823 0.127 0.000 0.671 51 V HN 0.596 nan 8.190 nan 0.000 0.455 52 R N -0.015 120.512 120.500 0.046 0.000 2.120 52 R HA -0.192 4.148 4.340 -0.000 0.000 0.234 52 R C 2.091 178.393 176.300 0.005 0.000 1.123 52 R CA 1.976 58.092 56.100 0.028 0.000 0.975 52 R CB -1.064 29.248 30.300 0.020 0.000 0.866 52 R HN 0.706 nan 8.270 nan 0.000 0.446 53 Q N -0.701 119.089 119.800 -0.016 0.000 2.079 53 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 53 Q C 2.409 178.408 176.000 -0.002 0.000 0.974 53 Q CA 1.518 57.266 55.803 -0.090 0.000 0.840 53 Q CB -0.268 28.337 28.738 -0.222 0.000 0.898 53 Q HN 0.628 nan 8.270 nan 0.000 0.430 54 A N 0.439 123.327 122.820 0.114 0.000 1.855 54 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 54 A C 1.916 179.537 177.584 0.062 0.000 1.191 54 A CA 1.042 53.181 52.037 0.170 0.000 0.613 54 A CB -0.674 18.377 19.000 0.083 0.000 0.829 54 A HN 0.382 nan 8.150 nan 0.000 0.442 55 L N 0.291 121.527 121.223 0.021 0.000 1.989 55 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 55 L C 2.841 179.728 176.870 0.029 0.000 1.071 55 L CA 2.350 57.200 54.840 0.017 0.000 0.749 55 L CB -1.200 40.877 42.059 0.030 0.000 0.890 55 L HN 0.343 nan 8.230 nan 0.000 0.431 56 S N -0.495 115.221 115.700 0.026 0.000 2.383 56 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 56 S C 1.799 176.413 174.600 0.024 0.000 1.030 56 S CA 1.393 59.606 58.200 0.021 0.000 1.002 56 S CB -0.459 62.745 63.200 0.007 0.000 0.829 56 S HN 0.451 nan 8.310 nan 0.000 0.467 57 N N 1.263 119.983 118.700 0.032 0.000 2.104 57 N HA 0.023 4.763 4.740 -0.000 0.000 0.190 57 N C 1.535 177.074 175.510 0.048 0.000 1.024 57 N CA 0.952 54.035 53.050 0.055 0.000 0.853 57 N CB -0.342 38.222 38.487 0.128 0.000 1.008 57 N HN 0.312 nan 8.380 nan 0.000 0.424 58 L N -0.631 120.615 121.223 0.037 0.000 2.156 58 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 58 L C 1.979 178.864 176.870 0.026 0.000 1.095 58 L CA 0.396 55.249 54.840 0.020 0.000 0.770 58 L CB -0.240 41.823 42.059 0.006 0.000 0.914 58 L HN 0.044 nan 8.230 nan 0.000 0.439 59 V N 1.202 121.135 119.914 0.033 0.000 2.223 59 V HA -0.330 3.789 4.120 -0.000 0.000 0.244 59 V C 2.028 178.142 176.094 0.033 0.000 1.045 59 V CA 2.499 64.822 62.300 0.038 0.000 1.000 59 V CB -0.880 30.968 31.823 0.043 0.000 0.635 59 V HN 0.718 nan 8.190 nan 0.000 0.445 60 N N -0.261 118.456 118.700 0.029 0.000 2.550 60 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 60 N C 1.629 177.154 175.510 0.026 0.000 1.110 60 N CA 0.707 53.772 53.050 0.026 0.000 0.912 60 N CB -0.169 38.331 38.487 0.022 0.000 0.968 60 N HN 0.583 nan 8.380 nan 0.000 0.448 61 E N 0.533 120.749 120.200 0.027 0.000 2.418 61 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 61 E C 0.896 177.507 176.600 0.019 0.000 1.026 61 E CA 0.487 56.901 56.400 0.024 0.000 0.862 61 E CB -0.096 29.616 29.700 0.021 0.000 0.799 61 E HN 0.627 nan 8.360 nan 0.000 0.518 62 G N 0.413 109.226 108.800 0.021 0.000 2.175 62 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.244 62 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.244 62 G C 0.805 175.717 174.900 0.020 0.000 0.982 62 G CA 0.290 45.402 45.100 0.020 0.000 0.641 62 G HN 0.253 nan 8.290 nan 0.000 0.527 63 L N -1.244 119.990 121.223 0.019 0.000 2.131 63 L HA 0.378 4.718 4.340 -0.000 0.000 0.206 63 L C 1.374 178.264 176.870 0.033 0.000 1.087 63 L CA 1.440 56.290 54.840 0.017 0.000 0.767 63 L CB -0.604 41.458 42.059 0.005 0.000 0.917 63 L HN 0.320 nan 8.230 nan 0.000 0.441 72 T N 0.262 114.732 114.554 -0.140 0.000 2.824 72 T HA 0.800 5.150 4.350 -0.000 0.000 0.282 72 T C -0.849 173.696 174.700 -0.259 0.000 0.993 72 T CA -0.587 61.478 62.100 -0.059 0.000 0.967 72 T CB 0.800 69.672 68.868 0.006 0.000 0.960 72 T HN 0.437 nan 8.240 nan 0.000 0.441 73 F N 1.460 121.430 119.950 0.033 0.000 2.538 73 F HA 0.565 5.092 4.527 -0.000 0.000 0.325 73 F C 0.269 176.084 175.800 0.025 0.000 1.066 73 F CA -1.120 56.896 58.000 0.026 0.000 0.946 73 F CB 2.077 41.087 39.000 0.016 0.000 1.199 73 F HN 0.290 nan 8.300 nan 0.000 0.473 74 V N 1.842 121.878 119.914 0.203 0.000 2.508 74 V HA 0.129 4.249 4.120 -0.000 0.000 0.281 74 V C 0.012 176.172 176.094 0.110 0.000 1.041 74 V CA -0.388 61.984 62.300 0.119 0.000 1.016 74 V CB 0.692 32.565 31.823 0.084 0.000 0.984 74 V HN 0.736 nan 8.190 nan 0.000 0.478 75 S N 3.970 119.715 115.700 0.075 0.000 2.499 75 S HA 0.425 4.895 4.470 -0.000 0.000 0.275 75 S C 0.581 175.200 174.600 0.032 0.000 1.257 75 S CA -0.554 57.676 58.200 0.051 0.000 1.050 75 S CB 0.743 63.966 63.200 0.038 0.000 0.937 75 S HN 0.889 nan 8.310 nan 0.000 0.490 76 K N 4.518 124.932 120.400 0.022 0.000 2.383 76 K HA 0.321 4.641 4.320 -0.000 0.000 0.286 76 K C -2.206 174.396 176.600 0.003 0.000 1.051 76 K CA -1.519 54.774 56.287 0.010 0.000 0.974 76 K CB -1.095 31.407 32.500 0.004 0.000 0.968 76 K HN 0.557 nan 8.250 nan 0.000 0.475 77 P HA 0.293 nan 4.420 nan 0.000 0.276 77 P C -0.279 177.013 177.300 -0.013 0.000 1.235 77 P CA -0.376 62.719 63.100 -0.007 0.000 0.772 77 P CB 0.724 32.417 31.700 -0.012 0.000 0.871 78 K N 3.614 124.006 120.400 -0.012 0.000 2.349 78 K HA 0.220 4.540 4.320 -0.000 0.000 0.289 78 K C 0.720 177.306 176.600 -0.023 0.000 1.064 78 K CA -0.064 56.213 56.287 -0.017 0.000 0.947 78 K CB -0.237 32.257 32.500 -0.010 0.000 1.007 78 K HN 0.423 nan 8.250 nan 0.000 0.478 79 M N 1.666 121.247 119.600 -0.033 0.000 2.379 79 M HA 0.065 4.545 4.480 -0.000 0.000 0.265 79 M C 2.412 178.676 176.300 -0.060 0.000 1.095 79 M CA 1.030 56.304 55.300 -0.043 0.000 1.075 79 M CB -0.151 32.426 32.600 -0.038 0.000 1.443 79 M HN 0.909 nan 8.290 nan 0.000 0.519 80 E N 1.001 121.164 120.200 -0.062 0.000 2.070 80 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 80 E C 1.893 178.452 176.600 -0.069 0.000 1.004 80 E CA 2.169 58.520 56.400 -0.081 0.000 0.805 80 E CB -0.821 28.840 29.700 -0.065 0.000 0.744 80 E HN 0.538 nan 8.360 nan 0.000 0.451 81 Q N -0.462 119.321 119.800 -0.029 0.000 2.167 81 Q HA 0.160 4.500 4.340 -0.000 0.000 0.202 81 Q C 2.208 178.209 176.000 0.001 0.000 0.970 81 Q CA 1.919 57.726 55.803 0.007 0.000 0.855 81 Q CB -0.373 28.387 28.738 0.035 0.000 0.911 81 Q HN 0.562 nan 8.270 nan 0.000 0.438 82 A N -0.514 122.286 122.820 -0.033 0.000 1.968 82 A HA 0.010 4.329 4.320 -0.000 0.000 0.217 82 A C 1.807 179.299 177.584 -0.153 0.000 1.169 82 A CA 1.082 53.087 52.037 -0.052 0.000 0.638 82 A CB -0.245 18.720 19.000 -0.057 0.000 0.812 82 A HN 0.420 nan 8.150 nan 0.000 0.446 83 L N -2.368 118.740 121.223 -0.193 0.000 2.470 83 L HA 0.100 4.439 4.340 -0.000 0.000 0.219 83 L C 2.108 178.679 176.870 -0.498 0.000 1.071 83 L CA 0.585 55.273 54.840 -0.254 0.000 0.850 83 L CB 0.005 42.063 42.059 -0.001 0.000 1.040 83 L HN 0.348 nan 8.230 nan 0.000 0.475 84 Q N -0.815 118.768 119.800 -0.362 0.000 2.211 84 Q HA 0.232 4.572 4.340 -0.000 0.000 0.242 84 Q C 1.013 177.016 176.000 0.004 0.000 0.825 84 Q CA 0.242 55.905 55.803 -0.234 0.000 0.951 84 Q CB 1.483 30.105 28.738 -0.194 0.000 1.130 84 Q HN 0.394 nan 8.270 nan 0.000 0.496 85 G N 0.277 109.108 108.800 0.053 0.000 3.407 85 G HA2 0.578 4.538 3.960 -0.000 0.000 0.187 85 G HA3 0.578 4.538 3.960 -0.000 0.000 0.187 85 G C -1.533 173.553 174.900 0.310 0.000 1.262 85 G CA -0.226 44.982 45.100 0.182 0.000 0.808 85 G HN 0.028 nan 8.290 nan 0.000 0.687 86 L N 1.152 122.512 121.223 0.229 0.000 2.516 86 L HA 0.647 4.987 4.340 -0.000 0.000 0.267 86 L C -0.396 176.620 176.870 0.243 0.000 0.957 86 L CA -0.296 54.699 54.840 0.259 0.000 0.860 86 L CB 1.706 43.921 42.059 0.259 0.000 1.265 86 L HN 0.782 nan 8.230 nan 0.000 0.403 87 T N 0.634 115.326 114.554 0.230 0.000 2.887 87 T HA 0.773 5.123 4.350 -0.000 0.000 0.288 87 T C 0.186 174.959 174.700 0.122 0.000 1.021 87 T CA -0.145 62.059 62.100 0.174 0.000 1.000 87 T CB 1.465 70.394 68.868 0.102 0.000 1.034 87 T HN 0.839 nan 8.240 nan 0.000 0.467 88 S N 1.607 117.307 115.700 -0.000 0.000 2.617 88 S HA 0.292 4.762 4.470 -0.000 0.000 0.259 88 S C 0.883 175.461 174.600 -0.037 0.000 1.301 88 S CA -0.779 57.226 58.200 -0.324 0.000 0.984 88 S CB -0.034 62.968 63.200 -0.330 0.000 0.954 88 S HN 0.715 nan 8.310 nan 0.000 0.572 89 F N 1.283 121.152 119.950 -0.135 0.000 2.216 89 F HA -0.046 4.481 4.527 -0.000 0.000 0.300 89 F C 2.345 178.160 175.800 0.026 0.000 1.085 89 F CA 2.029 60.033 58.000 0.008 0.000 1.326 89 F CB -1.007 37.997 39.000 0.007 0.000 1.027 89 F HN 0.678 nan 8.300 nan 0.000 0.497 90 T N 0.089 114.695 114.554 0.087 0.000 2.674 90 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 90 T C 1.707 176.374 174.700 -0.055 0.000 1.039 90 T CA 1.922 64.035 62.100 0.021 0.000 1.150 90 T CB -0.352 68.573 68.868 0.096 0.000 0.864 90 T HN 0.385 nan 8.240 nan 0.000 0.427 91 E N 0.524 120.714 120.200 -0.016 0.000 2.106 91 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 91 E C 2.094 178.669 176.600 -0.042 0.000 0.984 91 E CA 0.788 57.183 56.400 -0.007 0.000 0.806 91 E CB -0.092 29.631 29.700 0.038 0.000 0.750 91 E HN 0.311 nan 8.360 nan 0.000 0.458 92 D N 0.409 120.770 120.400 -0.065 0.000 2.092 92 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 92 D C 1.805 178.024 176.300 -0.135 0.000 0.994 92 D CA 1.154 55.114 54.000 -0.067 0.000 0.828 92 D CB 0.085 40.881 40.800 -0.007 0.000 0.963 92 D HN 0.001 nan 8.370 nan 0.000 0.450 93 M N 0.380 119.801 119.600 -0.297 0.000 2.213 93 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 93 M C 2.049 178.268 176.300 -0.136 0.000 1.062 93 M CA 1.205 56.339 55.300 -0.277 0.000 1.105 93 M CB -0.731 31.591 32.600 -0.463 0.000 1.385 93 M HN 0.035 nan 8.290 nan 0.000 0.417 94 K N -0.141 120.196 120.400 -0.106 0.000 2.148 94 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 94 K C 2.010 178.584 176.600 -0.044 0.000 1.050 94 K CA 1.568 57.822 56.287 -0.056 0.000 0.942 94 K CB -0.212 32.268 32.500 -0.033 0.000 0.724 94 K HN 0.425 nan 8.250 nan 0.000 0.446 95 S N 0.787 116.458 115.700 -0.048 0.000 2.474 95 S HA -0.077 4.393 4.470 -0.000 0.000 0.235 95 S C 1.584 176.157 174.600 -0.046 0.000 0.997 95 S CA 0.576 58.752 58.200 -0.041 0.000 0.949 95 S CB -0.069 63.105 63.200 -0.043 0.000 0.766 95 S HN 0.218 nan 8.310 nan 0.000 0.517 96 R N 0.640 121.109 120.500 -0.052 0.000 2.359 96 R HA 0.349 4.689 4.340 -0.000 0.000 0.231 96 R C 1.262 177.541 176.300 -0.034 0.000 0.913 96 R CA 0.337 56.410 56.100 -0.046 0.000 1.075 96 R CB -0.064 30.208 30.300 -0.047 0.000 1.087 96 R HN 0.482 nan 8.270 nan 0.000 0.515 97 G N 1.655 110.435 108.800 -0.033 0.000 2.221 97 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 97 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 97 G C -0.002 174.880 174.900 -0.030 0.000 1.041 97 G CA 0.345 45.429 45.100 -0.026 0.000 0.807 97 G HN 0.197 nan 8.290 nan 0.000 0.502 98 M N 0.107 119.684 119.600 -0.037 0.000 2.528 98 M HA 0.399 4.879 4.480 -0.000 0.000 0.321 98 M C 0.060 176.338 176.300 -0.036 0.000 1.153 98 M CA -0.627 54.653 55.300 -0.034 0.000 0.951 98 M CB 2.079 34.663 32.600 -0.028 0.000 1.705 98 M HN 0.011 nan 8.290 nan 0.000 0.451 99 T N 4.075 118.619 114.554 -0.016 0.000 2.727 99 T HA 0.310 4.659 4.350 -0.000 0.000 0.295 99 T C -2.348 172.374 174.700 0.036 0.000 0.915 99 T CA -0.982 61.122 62.100 0.006 0.000 1.066 99 T CB -0.124 68.751 68.868 0.013 0.000 0.891 99 T HN 0.365 nan 8.240 nan 0.000 0.516 100 P HA 0.508 nan 4.420 nan 0.000 0.278 100 P C -0.118 177.285 177.300 0.171 0.000 1.238 100 P CA -0.220 62.952 63.100 0.120 0.000 0.794 100 P CB 1.318 33.063 31.700 0.075 0.000 0.955 101 G N 0.289 109.234 108.800 0.241 0.000 2.660 101 G HA2 0.595 4.555 3.960 -0.000 0.000 0.290 101 G HA3 0.595 4.555 3.960 -0.000 0.000 0.290 101 G C -1.630 173.334 174.900 0.107 0.000 1.432 101 G CA -0.477 44.712 45.100 0.148 0.000 0.807 101 G HN 0.433 nan 8.290 nan 0.000 0.485 102 S N -0.943 114.785 115.700 0.048 0.000 2.588 102 S HA 0.782 5.252 4.470 -0.000 0.000 0.275 102 S C -0.792 173.803 174.600 -0.008 0.000 1.130 102 S CA -0.783 57.408 58.200 -0.014 0.000 0.855 102 S CB 2.418 65.608 63.200 -0.017 0.000 1.116 102 S HN 0.637 nan 8.310 nan 0.000 0.472 103 R N 1.843 122.317 120.500 -0.043 0.000 2.515 103 R HA 0.326 4.666 4.340 -0.000 0.000 0.291 103 R C -1.548 174.713 176.300 -0.065 0.000 1.046 103 R CA -0.619 55.460 56.100 -0.035 0.000 0.914 103 R CB 1.068 31.345 30.300 -0.038 0.000 1.191 103 R HN 0.568 nan 8.270 nan 0.000 0.435 104 L N 6.781 127.972 121.223 -0.054 0.000 2.418 104 L HA 0.146 4.486 4.340 -0.000 0.000 0.274 104 L C 0.638 177.450 176.870 -0.096 0.000 1.135 104 L CA 0.674 55.444 54.840 -0.117 0.000 0.870 104 L CB 0.847 42.831 42.059 -0.125 0.000 1.154 104 L HN 0.873 nan 8.230 nan 0.000 0.462 105 I N 3.167 123.666 120.570 -0.119 0.000 2.429 105 I HA 0.004 4.174 4.170 -0.000 0.000 0.247 105 I C 0.023 176.090 176.117 -0.084 0.000 1.099 105 I CA 0.662 61.907 61.300 -0.092 0.000 1.422 105 I CB 0.287 38.227 38.000 -0.099 0.000 1.112 105 I HN 0.648 nan 8.210 nan 0.000 0.430 106 D N -1.321 119.013 120.400 -0.110 0.000 2.886 106 D HA 0.234 4.874 4.640 -0.000 0.000 0.216 106 D C -1.564 174.682 176.300 -0.090 0.000 1.256 106 D CA -0.425 53.524 54.000 -0.085 0.000 0.844 106 D CB 1.398 42.146 40.800 -0.088 0.000 1.669 106 D HN 0.011 nan 8.370 nan 0.000 0.513 107 Y N 2.508 122.699 120.300 -0.181 0.000 2.376 107 Y HA 0.596 5.146 4.550 -0.000 0.000 0.340 107 Y C -1.192 174.664 175.900 -0.072 0.000 0.965 107 Y CA -0.370 57.626 58.100 -0.173 0.000 1.078 107 Y CB 1.487 39.848 38.460 -0.166 0.000 1.193 107 Y HN 0.339 nan 8.280 nan 0.000 0.452 108 Q N 5.328 124.606 119.800 -0.870 0.000 2.315 108 Q HA 0.362 4.702 4.340 -0.000 0.000 0.273 108 Q C -2.038 173.447 176.000 -0.859 0.000 1.053 108 Q CA -1.176 54.200 55.803 -0.712 0.000 0.817 108 Q CB 2.897 31.430 28.738 -0.342 0.000 1.326 108 Q HN 0.718 nan 8.270 nan 0.000 0.423 109 L N 5.021 125.856 121.223 -0.646 0.000 2.264 109 L HA 0.512 4.852 4.340 -0.000 0.000 0.287 109 L C -0.867 175.830 176.870 -0.290 0.000 1.039 109 L CA -0.156 54.418 54.840 -0.443 0.000 0.829 109 L CB 0.529 42.350 42.059 -0.395 0.000 1.211 109 L HN 0.561 nan 8.230 nan 0.000 0.427 110 I N 0.022 120.463 120.570 -0.214 0.000 2.863 110 I HA 0.577 4.747 4.170 -0.000 0.000 0.311 110 I C -0.448 175.614 176.117 -0.091 0.000 1.026 110 I CA -0.861 60.363 61.300 -0.126 0.000 1.077 110 I CB 1.378 39.337 38.000 -0.069 0.000 1.262 110 I HN 0.315 nan 8.210 nan 0.000 0.461 111 D N 2.989 123.352 120.400 -0.062 0.000 2.382 111 D HA 0.133 4.773 4.640 -0.000 0.000 0.245 111 D C 0.105 176.410 176.300 0.008 0.000 1.120 111 D CA 0.214 54.190 54.000 -0.042 0.000 0.890 111 D CB 1.513 42.288 40.800 -0.042 0.000 1.201 111 D HN 0.752 nan 8.370 nan 0.000 0.433 112 S N 0.805 116.523 115.700 0.029 0.000 2.572 112 S HA 0.340 4.810 4.470 -0.000 0.000 0.279 112 S C 0.340 175.074 174.600 0.223 0.000 1.341 112 S CA -0.619 57.652 58.200 0.119 0.000 1.043 112 S CB 1.037 64.335 63.200 0.164 0.000 0.887 112 S HN 0.523 nan 8.310 nan 0.000 0.516 113 T N -2.176 112.468 114.554 0.149 0.000 2.940 113 T HA 0.756 5.106 4.350 -0.000 0.000 0.288 113 T C 1.172 175.777 174.700 -0.159 0.000 1.045 113 T CA -0.237 61.900 62.100 0.062 0.000 1.018 113 T CB 0.936 69.800 68.868 -0.006 0.000 1.151 113 T HN 0.781 nan 8.240 nan 0.000 0.529 114 E N 0.228 120.230 120.200 -0.329 0.000 2.051 114 E HA -0.013 4.337 4.350 -0.000 0.000 0.192 114 E C 2.359 178.829 176.600 -0.217 0.000 0.991 114 E CA 2.136 58.294 56.400 -0.404 0.000 0.799 114 E CB -1.767 27.741 29.700 -0.321 0.000 0.748 114 E HN 1.004 nan 8.360 nan 0.000 0.449 115 E N -0.003 120.102 120.200 -0.159 0.000 2.106 115 E HA 0.071 4.421 4.350 -0.000 0.000 0.192 115 E C 2.131 178.638 176.600 -0.154 0.000 0.984 115 E CA 1.353 57.671 56.400 -0.136 0.000 0.806 115 E CB -0.605 29.026 29.700 -0.115 0.000 0.750 115 E HN 0.376 nan 8.360 nan 0.000 0.458 116 L N 0.200 121.331 121.223 -0.155 0.000 2.072 116 L HA 0.262 4.602 4.340 -0.000 0.000 0.205 116 L C 2.779 179.580 176.870 -0.114 0.000 1.079 116 L CA 1.886 56.621 54.840 -0.174 0.000 0.752 116 L CB -0.717 41.237 42.059 -0.176 0.000 0.906 116 L HN 0.351 nan 8.230 nan 0.000 0.436 117 A N -0.768 122.008 122.820 -0.073 0.000 1.902 117 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 117 A C 2.401 179.958 177.584 -0.045 0.000 1.181 117 A CA 1.652 53.674 52.037 -0.025 0.000 0.623 117 A CB -0.953 18.051 19.000 0.007 0.000 0.818 117 A HN 0.476 nan 8.150 nan 0.000 0.443 118 A N -0.366 122.405 122.820 -0.081 0.000 1.968 118 A HA 0.196 4.515 4.320 -0.000 0.000 0.217 118 A C 2.314 179.853 177.584 -0.075 0.000 1.169 118 A CA 1.869 53.865 52.037 -0.068 0.000 0.638 118 A CB -1.007 17.945 19.000 -0.080 0.000 0.812 118 A HN 1.136 nan 8.150 nan 0.000 0.446 119 I N -1.378 119.115 120.570 -0.128 0.000 2.353 119 I HA 0.201 4.371 4.170 -0.000 0.000 0.248 119 I C 2.303 178.335 176.117 -0.141 0.000 1.119 119 I CA 1.655 62.844 61.300 -0.185 0.000 1.417 119 I CB -0.989 36.790 38.000 -0.368 0.000 1.078 119 I HN 0.367 nan 8.210 nan 0.000 0.421 120 L N 0.178 121.340 121.223 -0.103 0.000 2.529 120 L HA 0.342 4.682 4.340 -0.000 0.000 0.223 120 L C 2.065 178.932 176.870 -0.005 0.000 1.113 120 L CA 0.878 55.681 54.840 -0.062 0.000 0.861 120 L CB 0.026 42.073 42.059 -0.020 0.000 1.012 120 L HN 0.617 nan 8.230 nan 0.000 0.461 121 G N 0.193 108.999 108.800 0.010 0.000 2.175 121 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.265 121 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.265 121 G C 0.580 175.512 174.900 0.053 0.000 0.979 121 G CA 0.430 45.554 45.100 0.041 0.000 0.663 121 G HN 0.503 nan 8.290 nan 0.000 0.533 122 C N -0.275 119.058 119.300 0.054 0.000 2.574 122 C HA 0.850 5.310 4.460 -0.000 0.000 0.335 122 C C 1.485 176.523 174.990 0.080 0.000 1.493 122 C CA -0.303 58.760 59.018 0.075 0.000 2.217 122 C CB 0.660 28.453 27.740 0.089 0.000 2.056 122 C HN 1.386 nan 8.230 nan 0.000 0.607 123 G N -0.148 108.705 108.800 0.088 0.000 2.353 123 G HA2 0.481 4.441 3.960 -0.000 0.000 0.284 123 G HA3 0.481 4.441 3.960 -0.000 0.000 0.284 123 G C -1.064 173.907 174.900 0.119 0.000 1.172 123 G CA -0.015 45.139 45.100 0.091 0.000 0.854 123 G HN 1.066 nan 8.290 nan 0.000 0.485 124 H N 2.826 121.907 119.070 0.019 0.000 2.511 124 H HA 0.592 5.148 4.556 -0.000 0.000 0.328 124 H C -1.831 173.504 175.328 0.011 0.000 1.044 124 H CA -1.375 54.680 56.048 0.011 0.000 1.212 124 H CB 1.562 31.325 29.762 0.002 0.000 1.428 124 H HN 0.463 nan 8.280 nan 0.000 0.483 125 P HA 0.468 nan 4.420 nan 0.000 0.282 125 P C -1.198 176.020 177.300 -0.138 0.000 1.259 125 P CA -0.685 62.154 63.100 -0.436 0.000 0.826 125 P CB 1.851 33.302 31.700 -0.414 0.000 1.064 126 S N -0.671 114.979 115.700 -0.083 0.000 2.669 126 S HA 0.498 4.968 4.470 -0.000 0.000 0.266 126 S C -0.970 173.623 174.600 -0.012 0.000 1.149 126 S CA -0.846 57.350 58.200 -0.007 0.000 0.842 126 S CB 0.469 63.702 63.200 0.054 0.000 1.160 126 S HN 0.333 nan 8.310 nan 0.000 0.487 127 S N 0.109 115.810 115.700 0.002 0.000 2.565 127 S HA 0.770 5.240 4.470 -0.000 0.000 0.290 127 S C -0.725 173.858 174.600 -0.028 0.000 1.150 127 S CA -0.678 57.471 58.200 -0.085 0.000 1.058 127 S CB 0.448 63.483 63.200 -0.273 0.000 1.032 127 S HN 0.576 nan 8.310 nan 0.000 0.510 128 I N 2.279 122.805 120.570 -0.074 0.000 2.569 128 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 128 I C -0.544 175.543 176.117 -0.050 0.000 1.088 128 I CA -0.709 60.602 61.300 0.019 0.000 1.047 128 I CB 1.597 39.673 38.000 0.127 0.000 1.237 128 I HN 0.569 nan 8.210 nan 0.000 0.421 129 H N 5.787 124.945 119.070 0.147 0.000 2.929 129 H HA 0.135 4.691 4.556 -0.000 0.000 0.317 129 H C -0.316 175.016 175.328 0.008 0.000 1.031 129 H CA 0.340 56.477 56.048 0.147 0.000 1.466 129 H CB 0.968 30.920 29.762 0.316 0.000 1.482 129 H HN 0.328 nan 8.280 nan 0.000 0.561 130 K N 5.255 125.629 120.400 -0.044 0.000 2.527 130 K HA 0.324 4.644 4.320 -0.000 0.000 0.240 130 K C -0.966 175.550 176.600 -0.140 0.000 0.989 130 K CA -0.492 55.659 56.287 -0.227 0.000 0.985 130 K CB 0.215 32.541 32.500 -0.290 0.000 1.221 130 K HN 0.485 nan 8.250 nan 0.000 0.458 131 I N 3.401 123.918 120.570 -0.088 0.000 2.354 131 I HA 0.201 4.370 4.170 -0.000 0.000 0.286 131 I C -0.388 175.627 176.117 -0.169 0.000 1.007 131 I CA -0.679 60.558 61.300 -0.105 0.000 1.167 131 I CB 1.963 39.915 38.000 -0.080 0.000 1.320 131 I HN 0.362 nan 8.210 nan 0.000 0.458 132 T N 6.276 120.716 114.554 -0.190 0.000 2.770 132 T HA 0.568 4.918 4.350 -0.000 0.000 0.297 132 T C -0.115 174.471 174.700 -0.188 0.000 0.997 132 T CA -0.730 61.268 62.100 -0.171 0.000 0.949 132 T CB 0.665 69.449 68.868 -0.140 0.000 0.941 132 T HN 0.457 nan 8.240 nan 0.000 0.457 133 R N 1.364 121.751 120.500 -0.188 0.000 2.803 133 R HA 0.670 5.010 4.340 -0.000 0.000 0.276 133 R C -0.898 175.279 176.300 -0.204 0.000 0.978 133 R CA -0.928 55.060 56.100 -0.188 0.000 0.939 133 R CB 1.553 31.744 30.300 -0.183 0.000 1.179 133 R HN 0.364 nan 8.270 nan 0.000 0.472 134 V N 3.782 123.587 119.914 -0.181 0.000 2.455 134 V HA 0.229 4.349 4.120 -0.000 0.000 0.273 134 V C 0.145 176.082 176.094 -0.262 0.000 1.045 134 V CA -0.481 61.697 62.300 -0.203 0.000 0.976 134 V CB 0.491 32.233 31.823 -0.135 0.000 0.993 134 V HN 0.497 nan 8.190 nan 0.000 0.475 135 R N 5.384 125.626 120.500 -0.430 0.000 2.308 135 R HA 0.538 4.878 4.340 -0.000 0.000 0.305 135 R C -0.771 175.346 176.300 -0.306 0.000 1.053 135 R CA -0.609 55.097 56.100 -0.657 0.000 0.957 135 R CB 0.885 30.237 30.300 -1.580 0.000 1.022 135 R HN 0.417 nan 8.270 nan 0.000 0.461 136 L N 1.449 122.668 121.223 -0.007 0.000 2.346 136 L HA 0.689 5.029 4.340 -0.000 0.000 0.274 136 L C -0.080 176.987 176.870 0.328 0.000 1.007 136 L CA -0.843 54.083 54.840 0.144 0.000 0.818 136 L CB 1.832 43.941 42.059 0.083 0.000 1.284 136 L HN 0.677 nan 8.230 nan 0.000 0.424 137 A N 2.396 125.354 122.820 0.230 0.000 2.353 137 A HA 0.600 4.920 4.320 -0.000 0.000 0.299 137 A C 0.013 177.652 177.584 0.093 0.000 1.089 137 A CA -0.452 51.676 52.037 0.151 0.000 0.736 137 A CB 0.654 19.729 19.000 0.124 0.000 1.195 137 A HN 0.792 nan 8.150 nan 0.000 0.447 138 N N 2.327 121.067 118.700 0.066 0.000 2.727 138 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 138 N C -0.452 175.109 175.510 0.085 0.000 1.048 138 N CA 1.618 54.698 53.050 0.050 0.000 0.714 138 N CB -0.976 37.522 38.487 0.018 0.000 0.959 138 N HN 0.842 nan 8.380 nan 0.000 0.544 139 D N -1.904 118.558 120.400 0.103 0.000 2.911 139 D HA -0.223 4.417 4.640 -0.000 0.000 0.227 139 D C -0.168 176.171 176.300 0.065 0.000 1.164 139 D CA 1.116 55.173 54.000 0.094 0.000 0.782 139 D CB -1.070 39.806 40.800 0.127 0.000 1.094 139 D HN 0.566 nan 8.370 nan 0.000 0.425 140 I N -0.251 120.358 120.570 0.065 0.000 2.533 140 I HA 0.250 4.420 4.170 -0.000 0.000 0.290 140 I C -2.397 173.749 176.117 0.049 0.000 1.056 140 I CA -2.142 59.187 61.300 0.049 0.000 1.057 140 I CB 2.475 40.506 38.000 0.051 0.000 1.240 140 I HN -0.386 nan 8.210 nan 0.000 0.423 141 P HA 0.024 nan 4.420 nan 0.000 0.262 141 P C 0.014 177.316 177.300 0.003 0.000 1.182 141 P CA 0.167 63.259 63.100 -0.014 0.000 0.761 141 P CB 0.604 32.284 31.700 -0.034 0.000 0.795 142 M N 3.911 123.499 119.600 -0.020 0.000 2.740 142 M HA 0.409 4.889 4.480 -0.000 0.000 0.253 142 M C -0.099 176.048 176.300 -0.256 0.000 1.341 142 M CA 0.808 56.107 55.300 -0.001 0.000 1.176 142 M CB 0.430 33.166 32.600 0.227 0.000 1.310 142 M HN 0.307 nan 8.290 nan 0.000 0.531 143 A N 0.144 122.690 122.820 -0.456 0.000 2.572 143 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 143 A C -1.381 175.930 177.584 -0.456 0.000 1.072 143 A CA -0.732 50.886 52.037 -0.699 0.000 0.691 143 A CB 1.044 19.198 19.000 -1.410 0.000 1.291 143 A HN 0.265 nan 8.150 nan 0.000 0.404 144 I N 1.067 121.429 120.570 -0.347 0.000 2.377 144 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 144 I C 0.113 176.081 176.117 -0.249 0.000 0.987 144 I CA -0.180 60.967 61.300 -0.254 0.000 1.185 144 I CB 1.708 39.611 38.000 -0.163 0.000 1.341 144 I HN 0.761 nan 8.210 nan 0.000 0.455 145 E N 4.946 125.005 120.200 -0.235 0.000 2.191 145 E HA 0.357 4.707 4.350 -0.000 0.000 0.263 145 E C -1.397 175.118 176.600 -0.142 0.000 0.881 145 E CA -0.419 55.867 56.400 -0.190 0.000 0.757 145 E CB 1.810 31.373 29.700 -0.228 0.000 1.147 145 E HN 0.538 nan 8.360 nan 0.000 0.414 146 S N 3.188 118.826 115.700 -0.105 0.000 2.438 146 S HA 0.369 4.839 4.470 -0.000 0.000 0.316 146 S C -1.041 173.509 174.600 -0.084 0.000 1.084 146 S CA -0.453 57.686 58.200 -0.102 0.000 1.107 146 S CB 1.185 64.342 63.200 -0.072 0.000 0.981 146 S HN 0.395 nan 8.310 nan 0.000 0.466 147 S N 3.891 119.522 115.700 -0.115 0.000 2.519 147 S HA 0.523 4.993 4.470 -0.000 0.000 0.309 147 S C -1.427 173.117 174.600 -0.094 0.000 1.100 147 S CA -0.629 57.547 58.200 -0.040 0.000 1.059 147 S CB 0.460 63.671 63.200 0.019 0.000 1.008 147 S HN 0.856 nan 8.310 nan 0.000 0.478 148 H N 3.225 122.345 119.070 0.083 0.000 2.488 148 H HA 0.617 5.173 4.556 -0.000 0.000 0.322 148 H C -0.514 174.905 175.328 0.152 0.000 1.078 148 H CA -0.277 55.842 56.048 0.118 0.000 1.260 148 H CB 1.035 30.861 29.762 0.106 0.000 1.425 148 H HN 0.496 nan 8.280 nan 0.000 0.471 149 I N 5.046 125.807 120.570 0.318 0.000 2.534 149 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 149 I C -2.561 173.786 176.117 0.383 0.000 1.094 149 I CA -2.327 59.179 61.300 0.343 0.000 1.055 149 I CB 2.371 40.586 38.000 0.358 0.000 1.225 149 I HN 0.377 nan 8.210 nan 0.000 0.435 150 P HA -0.010 nan 4.420 nan 0.000 0.262 150 P C 0.561 178.066 177.300 0.342 0.000 1.182 150 P CA 0.309 63.567 63.100 0.263 0.000 0.761 150 P CB 0.422 32.243 31.700 0.201 0.000 0.795 151 F N 3.323 123.331 119.950 0.097 0.000 2.126 151 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 151 F C 2.044 177.935 175.800 0.151 0.000 1.096 151 F CA 1.416 59.446 58.000 0.050 0.000 1.255 151 F CB 0.125 39.058 39.000 -0.111 0.000 0.997 151 F HN 0.300 nan 8.300 nan 0.000 0.479 152 E N 0.093 120.317 120.200 0.040 0.000 2.267 152 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 152 E C 1.547 178.215 176.600 0.113 0.000 0.998 152 E CA 0.832 57.227 56.400 -0.009 0.000 0.830 152 E CB -0.131 29.608 29.700 0.066 0.000 0.751 152 E HN 0.273 nan 8.360 nan 0.000 0.491 153 L N -1.473 119.838 121.223 0.146 0.000 2.592 153 L HA 0.285 4.625 4.340 -0.000 0.000 0.227 153 L C 1.227 178.153 176.870 0.094 0.000 1.127 153 L CA 0.701 55.660 54.840 0.198 0.000 0.884 153 L CB 0.257 42.433 42.059 0.195 0.000 1.065 153 L HN 0.123 nan 8.230 nan 0.000 0.457 154 A N -2.270 120.433 122.820 -0.196 0.000 2.027 154 A HA 0.623 4.943 4.320 -0.000 0.000 0.196 154 A C 1.204 178.139 177.584 -1.082 0.000 1.573 154 A CA 0.553 52.251 52.037 -0.564 0.000 1.097 154 A CB -0.116 18.767 19.000 -0.196 0.000 1.196 154 A HN 0.350 nan 8.150 nan 0.000 0.462 155 G N 0.097 108.446 108.800 -0.751 0.000 2.698 155 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.233 155 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.233 155 G C -0.510 174.345 174.900 -0.075 0.000 1.352 155 G CA -0.102 44.653 45.100 -0.575 0.000 0.879 155 G HN 0.560 nan 8.290 nan 0.000 0.567 156 E N -0.402 119.848 120.200 0.083 0.000 2.376 156 E HA 0.345 4.695 4.350 -0.000 0.000 0.266 156 E C -0.232 176.275 176.600 -0.154 0.000 1.009 156 E CA -0.206 56.328 56.400 0.224 0.000 0.902 156 E CB 0.715 30.531 29.700 0.192 0.000 0.972 156 E HN 0.269 nan 8.360 nan 0.000 0.439 157 L N 3.317 124.407 121.223 -0.222 0.000 2.342 157 L HA 0.346 4.686 4.340 -0.000 0.000 0.271 157 L C 0.083 176.620 176.870 -0.554 0.000 1.008 157 L CA -0.452 53.947 54.840 -0.734 0.000 0.818 157 L CB 1.445 43.025 42.059 -0.798 0.000 1.296 157 L HN 0.651 nan 8.230 nan 0.000 0.427 158 N N -0.544 117.860 118.700 -0.494 0.000 3.513 158 N HA 0.317 5.057 4.740 -0.000 0.000 0.351 158 N C 0.404 175.398 175.510 -0.860 0.000 1.624 158 N CA -0.602 52.139 53.050 -0.516 0.000 0.712 158 N CB 0.456 38.833 38.487 -0.183 0.000 2.106 158 N HN 0.319 nan 8.380 nan 0.000 0.649 159 E N -0.139 119.833 120.200 -0.380 0.000 2.106 159 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 159 E C 1.533 177.992 176.600 -0.235 0.000 0.984 159 E CA 1.875 58.161 56.400 -0.190 0.000 0.806 159 E CB -0.390 29.299 29.700 -0.019 0.000 0.750 159 E HN 0.591 nan 8.360 nan 0.000 0.458 160 S N -0.789 114.727 115.700 -0.306 0.000 2.370 160 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 160 S C 1.778 176.135 174.600 -0.404 0.000 1.033 160 S CA 1.558 59.558 58.200 -0.335 0.000 1.011 160 S CB -0.773 62.193 63.200 -0.390 0.000 0.852 160 S HN 0.473 nan 8.310 nan 0.000 0.457 161 H N 0.702 119.513 119.070 -0.431 0.000 2.357 161 H HA 0.127 4.683 4.556 -0.000 0.000 0.301 161 H C 1.685 176.883 175.328 -0.217 0.000 1.082 161 H CA 1.743 57.524 56.048 -0.445 0.000 1.342 161 H CB -0.466 28.851 29.762 -0.742 0.000 1.389 161 H HN 0.415 nan 8.280 nan 0.000 0.511 162 F N 0.663 120.593 119.950 -0.034 0.000 2.234 162 F HA -0.074 4.453 4.527 -0.000 0.000 0.299 162 F C 2.042 177.822 175.800 -0.035 0.000 1.087 162 F CA 1.001 58.972 58.000 -0.049 0.000 1.340 162 F CB -0.620 38.337 39.000 -0.072 0.000 1.031 162 F HN 0.173 nan 8.300 nan 0.000 0.500 163 Q N -0.095 119.781 119.800 0.127 0.000 2.403 163 Q HA 0.063 4.403 4.340 -0.000 0.000 0.203 163 Q C 0.570 176.604 176.000 0.057 0.000 0.932 163 Q CA 0.138 55.984 55.803 0.072 0.000 0.945 163 Q CB 0.196 28.957 28.738 0.038 0.000 1.045 163 Q HN 0.425 nan 8.270 nan 0.000 0.511 164 S N -2.165 113.569 115.700 0.058 0.000 2.921 164 S HA 0.404 4.874 4.470 -0.000 0.000 0.315 164 S C -0.207 174.458 174.600 0.108 0.000 1.087 164 S CA -0.935 57.304 58.200 0.066 0.000 0.877 164 S CB 1.344 64.560 63.200 0.026 0.000 1.340 164 S HN -0.045 nan 8.310 nan 0.000 0.622 165 S N 0.370 116.144 115.700 0.124 0.000 2.448 165 S HA 0.269 4.739 4.470 -0.000 0.000 0.279 165 S C 1.095 175.824 174.600 0.215 0.000 1.195 165 S CA -0.868 57.430 58.200 0.164 0.000 1.051 165 S CB -0.732 62.566 63.200 0.163 0.000 0.948 165 S HN 0.521 nan 8.310 nan 0.000 0.493 166 I N 5.647 126.364 120.570 0.245 0.000 2.226 166 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 166 I C 1.802 178.156 176.117 0.395 0.000 1.100 166 I CA 1.566 63.049 61.300 0.305 0.000 1.374 166 I CB -1.530 36.657 38.000 0.311 0.000 1.057 166 I HN 0.796 nan 8.210 nan 0.000 0.413 167 Y N 1.523 121.939 120.300 0.193 0.000 2.081 167 Y HA -0.323 4.227 4.550 -0.000 0.000 0.280 167 Y C 2.663 178.606 175.900 0.071 0.000 1.163 167 Y CA 1.513 59.706 58.100 0.155 0.000 1.135 167 Y CB -0.185 38.392 38.460 0.194 0.000 0.970 167 Y HN 0.362 nan 8.280 nan 0.000 0.498 168 D N -0.825 119.743 120.400 0.279 0.000 2.224 168 D HA -0.227 4.413 4.640 -0.000 0.000 0.205 168 D C 1.673 178.052 176.300 0.132 0.000 0.965 168 D CA 1.377 55.476 54.000 0.165 0.000 0.852 168 D CB -0.532 40.358 40.800 0.150 0.000 0.947 168 D HN 0.482 nan 8.370 nan 0.000 0.494 169 H N 0.576 119.700 119.070 0.091 0.000 2.357 169 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 169 H C 2.160 177.513 175.328 0.042 0.000 1.082 169 H CA 1.446 57.541 56.048 0.079 0.000 1.342 169 H CB -0.161 29.663 29.762 0.104 0.000 1.389 169 H HN 0.005 nan 8.280 nan 0.000 0.511 170 I N 0.991 121.513 120.570 -0.081 0.000 2.226 170 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 170 I C 2.151 178.116 176.117 -0.252 0.000 1.100 170 I CA 1.472 62.622 61.300 -0.250 0.000 1.374 170 I CB -1.010 36.694 38.000 -0.493 0.000 1.057 170 I HN 0.493 nan 8.210 nan 0.000 0.413 171 E N 0.357 120.442 120.200 -0.191 0.000 2.077 171 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 171 E C 2.357 178.895 176.600 -0.103 0.000 0.989 171 E CA 1.049 57.368 56.400 -0.136 0.000 0.800 171 E CB 0.001 29.657 29.700 -0.072 0.000 0.746 171 E HN 0.400 nan 8.360 nan 0.000 0.452 172 R N -0.328 120.119 120.500 -0.088 0.000 2.073 172 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 172 R C 2.254 178.492 176.300 -0.104 0.000 1.134 172 R CA 1.563 57.620 56.100 -0.073 0.000 0.952 172 R CB -0.449 29.832 30.300 -0.031 0.000 0.850 172 R HN 0.263 nan 8.270 nan 0.000 0.433 173 Y N 1.323 121.431 120.300 -0.320 0.000 2.224 173 Y HA -0.155 4.395 4.550 -0.000 0.000 0.289 173 Y C 1.493 177.276 175.900 -0.195 0.000 1.146 173 Y CA 1.494 59.410 58.100 -0.306 0.000 1.182 173 Y CB 0.149 38.316 38.460 -0.489 0.000 0.983 173 Y HN 0.077 nan 8.280 nan 0.000 0.524 174 N N -0.841 117.756 118.700 -0.172 0.000 2.325 174 N HA -0.009 4.731 4.740 -0.000 0.000 0.182 174 N C 0.197 175.612 175.510 -0.158 0.000 1.088 174 N CA 0.970 53.908 53.050 -0.187 0.000 0.879 174 N CB 0.493 38.921 38.487 -0.098 0.000 0.983 174 N HN 0.091 nan 8.380 nan 0.000 0.471 175 S N 0.707 116.325 115.700 -0.138 0.000 3.641 175 S HA -0.206 4.264 4.470 -0.000 0.000 0.346 175 S C -0.285 174.271 174.600 -0.073 0.000 1.074 175 S CA 0.408 58.549 58.200 -0.098 0.000 1.026 175 S CB -1.299 61.841 63.200 -0.100 0.000 0.908 175 S HN 0.501 nan 8.310 nan 0.000 0.479 176 I N 0.488 121.013 120.570 -0.075 0.000 2.644 176 I HA 0.538 4.708 4.170 -0.000 0.000 0.291 176 I C -2.653 173.430 176.117 -0.057 0.000 1.180 176 I CA -1.895 59.374 61.300 -0.052 0.000 1.040 176 I CB 1.756 39.731 38.000 -0.040 0.000 1.255 176 I HN -0.235 nan 8.210 nan 0.000 0.422 177 P HA 0.266 nan 4.420 nan 0.000 0.272 177 P C -0.719 176.572 177.300 -0.015 0.000 1.230 177 P CA -0.269 62.820 63.100 -0.019 0.000 0.788 177 P CB 0.377 32.082 31.700 0.010 0.000 0.949 178 I N 1.195 121.757 120.570 -0.014 0.000 2.556 178 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 178 I C 1.505 177.682 176.117 0.100 0.000 1.114 178 I CA 0.796 62.119 61.300 0.038 0.000 1.418 178 I CB 0.513 38.516 38.000 0.005 0.000 1.394 178 I HN 0.434 nan 8.210 nan 0.000 0.552 179 S N 6.219 122.007 115.700 0.146 0.000 2.591 179 S HA 0.223 4.693 4.470 -0.000 0.000 0.235 179 S C 0.538 175.222 174.600 0.140 0.000 1.074 179 S CA 0.071 58.347 58.200 0.126 0.000 0.925 179 S CB 0.516 63.783 63.200 0.111 0.000 0.818 179 S HN 0.820 nan 8.310 nan 0.000 0.535 180 R N -0.544 120.066 120.500 0.184 0.000 2.728 180 R HA 0.746 5.086 4.340 -0.000 0.000 0.274 180 R C -1.874 174.577 176.300 0.251 0.000 1.030 180 R CA -0.758 55.447 56.100 0.176 0.000 0.876 180 R CB 0.803 31.161 30.300 0.096 0.000 1.259 180 R HN 0.175 nan 8.270 nan 0.000 0.468 181 A N 1.380 124.327 122.820 0.213 0.000 2.449 181 A HA 0.587 4.907 4.320 -0.000 0.000 0.302 181 A C -1.424 176.271 177.584 0.185 0.000 1.048 181 A CA -0.840 51.335 52.037 0.230 0.000 0.708 181 A CB 2.007 21.129 19.000 0.203 0.000 1.274 181 A HN 0.670 nan 8.150 nan 0.000 0.410 182 K N 1.605 122.138 120.400 0.222 0.000 2.262 182 K HA 0.439 4.759 4.320 -0.000 0.000 0.282 182 K C -0.379 176.281 176.600 0.100 0.000 1.066 182 K CA 0.187 56.564 56.287 0.151 0.000 0.901 182 K CB 0.617 33.237 32.500 0.199 0.000 1.089 182 K HN 0.702 nan 8.250 nan 0.000 0.476 183 Q N 3.002 122.832 119.800 0.050 0.000 2.337 183 Q HA 0.275 4.615 4.340 -0.000 0.000 0.266 183 Q C -1.546 174.423 176.000 -0.052 0.000 1.023 183 Q CA -0.709 55.096 55.803 0.003 0.000 0.829 183 Q CB 1.497 30.238 28.738 0.006 0.000 1.306 183 Q HN 0.742 nan 8.270 nan 0.000 0.449 184 E N 4.049 124.210 120.200 -0.065 0.000 2.218 184 E HA 0.411 4.761 4.350 -0.000 0.000 0.263 184 E C -1.740 174.794 176.600 -0.112 0.000 0.879 184 E CA -0.684 55.672 56.400 -0.073 0.000 0.762 184 E CB 1.010 30.698 29.700 -0.020 0.000 1.166 184 E HN 0.405 nan 8.360 nan 0.000 0.415 185 L N 3.717 124.852 121.223 -0.147 0.000 2.341 185 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 185 L C -0.714 176.103 176.870 -0.089 0.000 1.005 185 L CA -0.441 54.306 54.840 -0.156 0.000 0.818 185 L CB 1.610 43.507 42.059 -0.270 0.000 1.259 185 L HN 0.714 nan 8.230 nan 0.000 0.418 186 E N 5.124 125.291 120.200 -0.055 0.000 2.290 186 E HA 0.556 4.906 4.350 -0.000 0.000 0.274 186 E C -2.833 173.762 176.600 -0.009 0.000 0.889 186 E CA -1.722 54.662 56.400 -0.028 0.000 0.760 186 E CB 2.800 32.489 29.700 -0.017 0.000 1.206 186 E HN 0.270 nan 8.360 nan 0.000 0.419 187 P HA 0.226 nan 4.420 nan 0.000 0.277 187 P C -0.886 176.423 177.300 0.015 0.000 1.240 187 P CA -0.351 62.757 63.100 0.014 0.000 0.798 187 P CB 1.814 33.522 31.700 0.014 0.000 0.979 188 S N -0.024 115.690 115.700 0.023 0.000 2.752 188 S HA 0.746 5.216 4.470 -0.000 0.000 0.284 188 S C -1.705 172.908 174.600 0.022 0.000 1.189 188 S CA -0.595 57.617 58.200 0.019 0.000 0.835 188 S CB 1.020 64.230 63.200 0.016 0.000 1.192 188 S HN 0.591 nan 8.310 nan 0.000 0.506 189 A N 1.005 123.835 122.820 0.016 0.000 2.318 189 A HA 0.823 5.143 4.320 -0.000 0.000 0.317 189 A C -0.015 177.576 177.584 0.011 0.000 1.159 189 A CA -0.182 51.864 52.037 0.015 0.000 0.799 189 A CB 0.835 19.842 19.000 0.012 0.000 1.194 189 A HN 1.381 nan 8.150 nan 0.000 0.479 190 A N 2.590 125.417 122.820 0.012 0.000 2.566 190 A HA 0.471 4.791 4.320 -0.000 0.000 0.245 190 A C 1.096 178.681 177.584 0.001 0.000 1.056 190 A CA 0.775 52.816 52.037 0.005 0.000 0.757 190 A CB -0.618 18.385 19.000 0.005 0.000 0.979 190 A HN 1.713 nan 8.150 nan 0.000 0.508 191 T N 0.771 115.322 114.554 -0.004 0.000 2.766 191 T HA 0.219 4.569 4.350 -0.000 0.000 0.295 191 T C 1.404 176.099 174.700 -0.008 0.000 1.024 191 T CA 0.397 62.493 62.100 -0.006 0.000 1.018 191 T CB 0.289 69.152 68.868 -0.009 0.000 1.002 191 T HN 0.579 nan 8.240 nan 0.000 0.532 192 T N 0.381 114.930 114.554 -0.008 0.000 2.624 192 T HA -0.162 4.187 4.350 -0.000 0.000 0.268 192 T C 1.732 176.424 174.700 -0.013 0.000 1.041 192 T CA 1.985 64.080 62.100 -0.009 0.000 1.159 192 T CB -0.452 68.411 68.868 -0.009 0.000 0.863 192 T HN 0.828 nan 8.240 nan 0.000 0.434 193 E N 0.426 120.616 120.200 -0.016 0.000 2.107 193 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 193 E C 2.216 178.800 176.600 -0.027 0.000 0.982 193 E CA 0.822 57.209 56.400 -0.021 0.000 0.809 193 E CB 0.041 29.727 29.700 -0.023 0.000 0.756 193 E HN 0.572 nan 8.360 nan 0.000 0.459 194 E N 0.191 120.375 120.200 -0.027 0.000 2.077 194 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 194 E C 1.983 178.566 176.600 -0.028 0.000 0.989 194 E CA 0.956 57.337 56.400 -0.033 0.000 0.800 194 E CB -0.100 29.582 29.700 -0.029 0.000 0.746 194 E HN 0.282 nan 8.360 nan 0.000 0.452 195 A N 1.675 124.484 122.820 -0.018 0.000 1.902 195 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 195 A C 1.874 179.449 177.584 -0.015 0.000 1.181 195 A CA 1.418 53.448 52.037 -0.012 0.000 0.623 195 A CB -0.429 18.568 19.000 -0.006 0.000 0.818 195 A HN 0.132 nan 8.150 nan 0.000 0.443 196 N N 0.222 118.912 118.700 -0.017 0.000 2.069 196 N HA -0.113 4.627 4.740 -0.000 0.000 0.191 196 N C 1.621 177.117 175.510 -0.024 0.000 1.031 196 N CA 1.680 54.719 53.050 -0.018 0.000 0.852 196 N CB -0.464 38.011 38.487 -0.019 0.000 1.018 196 N HN 0.568 nan 8.380 nan 0.000 0.423 197 I N 0.532 121.083 120.570 -0.032 0.000 2.394 197 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 197 I C 1.759 177.849 176.117 -0.045 0.000 1.136 197 I CA 0.720 61.995 61.300 -0.042 0.000 1.425 197 I CB -0.029 37.938 38.000 -0.055 0.000 1.079 197 I HN 0.033 nan 8.210 nan 0.000 0.425 198 L N 0.005 121.204 121.223 -0.040 0.000 2.509 198 L HA 0.182 4.522 4.340 -0.000 0.000 0.222 198 L C 1.516 178.376 176.870 -0.016 0.000 1.123 198 L CA 0.610 55.428 54.840 -0.037 0.000 0.856 198 L CB -0.149 41.888 42.059 -0.037 0.000 0.985 198 L HN 0.463 nan 8.230 nan 0.000 0.456 199 G N 1.081 109.874 108.800 -0.012 0.000 2.136 199 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 199 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 199 G C 0.289 175.191 174.900 0.003 0.000 0.989 199 G CA 0.493 45.591 45.100 -0.004 0.000 0.682 199 G HN 0.418 nan 8.290 nan 0.000 0.522 200 I N -3.582 116.989 120.570 0.003 0.000 3.449 200 I HA 0.889 5.059 4.170 -0.000 0.000 0.294 200 I C 0.219 176.339 176.117 0.006 0.000 1.163 200 I CA -1.552 59.753 61.300 0.009 0.000 1.010 200 I CB 1.090 39.099 38.000 0.015 0.000 1.307 200 I HN -0.031 nan 8.210 nan 0.000 0.518 201 Q N 1.782 121.587 119.800 0.009 0.000 2.299 201 Q HA 0.215 4.555 4.340 -0.000 0.000 0.246 201 Q C -0.466 175.537 176.000 0.006 0.000 0.935 201 Q CA -0.266 55.541 55.803 0.007 0.000 0.887 201 Q CB 1.042 29.785 28.738 0.009 0.000 1.223 201 Q HN 0.488 nan 8.270 nan 0.000 0.439 202 K N 1.581 121.983 120.400 0.003 0.000 2.472 202 K HA 0.096 4.416 4.320 -0.000 0.000 0.280 202 K C 0.352 176.955 176.600 0.005 0.000 1.028 202 K CA 1.222 57.510 56.287 0.002 0.000 1.045 202 K CB -0.258 32.242 32.500 -0.000 0.000 0.902 202 K HN 0.870 nan 8.250 nan 0.000 0.478 203 G N 2.028 110.831 108.800 0.006 0.000 2.195 203 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.246 203 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.246 203 G C 0.188 175.096 174.900 0.013 0.000 0.984 203 G CA 0.096 45.201 45.100 0.008 0.000 0.633 203 G HN 0.957 nan 8.290 nan 0.000 0.525 204 A N 0.905 123.734 122.820 0.015 0.000 2.466 204 A HA 0.580 4.900 4.320 -0.000 0.000 0.238 204 A C -1.561 176.040 177.584 0.028 0.000 1.074 204 A CA -0.231 51.820 52.037 0.022 0.000 0.774 204 A CB 0.005 19.019 19.000 0.024 0.000 1.015 204 A HN 0.197 nan 8.150 nan 0.000 0.498 205 P HA 0.250 nan 4.420 nan 0.000 0.267 205 P C -0.406 176.928 177.300 0.057 0.000 1.209 205 P CA 0.211 63.337 63.100 0.043 0.000 0.763 205 P CB 0.502 32.230 31.700 0.046 0.000 0.816 206 V N 1.961 121.908 119.914 0.056 0.000 3.046 206 V HA 0.641 4.761 4.120 -0.000 0.000 0.316 206 V C -0.746 175.397 176.094 0.083 0.000 1.104 206 V CA -1.282 61.063 62.300 0.075 0.000 1.006 206 V CB 2.104 33.960 31.823 0.054 0.000 1.058 206 V HN 0.186 nan 8.190 nan 0.000 0.440 207 L N 2.344 123.637 121.223 0.117 0.000 2.296 207 L HA 0.664 5.004 4.340 -0.000 0.000 0.286 207 L C -0.795 176.126 176.870 0.086 0.000 1.023 207 L CA -0.465 54.431 54.840 0.093 0.000 0.812 207 L CB 1.142 43.271 42.059 0.116 0.000 1.223 207 L HN 0.686 nan 8.230 nan 0.000 0.421 208 L N 6.649 127.896 121.223 0.040 0.000 2.281 208 L HA 0.460 4.800 4.340 -0.000 0.000 0.285 208 L C -0.316 176.554 176.870 -0.001 0.000 1.074 208 L CA 0.355 55.213 54.840 0.029 0.000 0.817 208 L CB 0.832 42.898 42.059 0.012 0.000 1.168 208 L HN 0.460 nan 8.230 nan 0.000 0.434 209 I N 4.094 124.674 120.570 0.016 0.000 2.418 209 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 209 I C -0.124 175.977 176.117 -0.026 0.000 1.008 209 I CA -0.693 60.591 61.300 -0.026 0.000 1.104 209 I CB 1.700 39.674 38.000 -0.043 0.000 1.264 209 I HN 0.474 nan 8.210 nan 0.000 0.438 210 K N 7.331 127.701 120.400 -0.051 0.000 2.358 210 K HA 0.547 4.867 4.320 -0.000 0.000 0.260 210 K C -1.055 175.497 176.600 -0.081 0.000 0.956 210 K CA -0.680 55.553 56.287 -0.090 0.000 0.834 210 K CB 1.750 34.230 32.500 -0.033 0.000 1.102 210 K HN 0.613 nan 8.250 nan 0.000 0.431 211 R N 2.773 123.182 120.500 -0.152 0.000 2.538 211 R HA 0.292 4.632 4.340 -0.000 0.000 0.292 211 R C -1.409 174.836 176.300 -0.090 0.000 1.008 211 R CA -0.399 55.667 56.100 -0.055 0.000 0.896 211 R CB 1.923 32.234 30.300 0.019 0.000 1.187 211 R HN 0.561 nan 8.270 nan 0.000 0.440 212 T N 2.997 117.572 114.554 0.035 0.000 2.758 212 T HA 0.332 4.682 4.350 -0.000 0.000 0.285 212 T C -0.536 174.057 174.700 -0.179 0.000 0.981 212 T CA -0.374 61.700 62.100 -0.044 0.000 0.965 212 T CB 1.583 70.481 68.868 0.049 0.000 0.927 212 T HN 0.446 nan 8.240 nan 0.000 0.448 213 T N 3.609 117.880 114.554 -0.471 0.000 2.797 213 T HA 0.531 4.881 4.350 -0.000 0.000 0.279 213 T C -0.854 173.440 174.700 -0.677 0.000 0.991 213 T CA -0.567 61.262 62.100 -0.452 0.000 0.979 213 T CB 0.519 69.089 68.868 -0.496 0.000 0.943 213 T HN 0.435 nan 8.240 nan 0.000 0.444 214 Y N 1.666 121.940 120.300 -0.044 0.000 2.457 214 Y HA 0.532 5.082 4.550 -0.000 0.000 0.333 214 Y C 0.252 176.318 175.900 0.276 0.000 1.119 214 Y CA -1.672 56.502 58.100 0.124 0.000 1.143 214 Y CB 0.797 39.301 38.460 0.073 0.000 1.230 214 Y HN 0.250 nan 8.280 nan 0.000 0.469 215 L N 1.198 122.676 121.223 0.425 0.000 2.479 215 L HA 0.113 4.453 4.340 -0.000 0.000 0.248 215 L C 1.655 178.627 176.870 0.171 0.000 1.205 215 L CA 0.057 55.033 54.840 0.227 0.000 0.817 215 L CB 0.481 42.613 42.059 0.122 0.000 1.162 215 L HN 0.822 nan 8.230 nan 0.000 0.486 216 Q N 0.787 120.645 119.800 0.096 0.000 2.170 216 Q HA -0.198 4.142 4.340 -0.000 0.000 0.203 216 Q C 1.241 177.278 176.000 0.062 0.000 0.976 216 Q CA 1.656 57.500 55.803 0.069 0.000 0.858 216 Q CB 0.088 28.851 28.738 0.041 0.000 0.907 216 Q HN 0.765 nan 8.270 nan 0.000 0.433 217 N N -0.982 117.758 118.700 0.066 0.000 2.521 217 N HA -0.000 4.740 4.740 -0.000 0.000 0.188 217 N C 0.967 176.523 175.510 0.077 0.000 1.146 217 N CA 1.159 54.244 53.050 0.058 0.000 0.893 217 N CB 0.149 38.665 38.487 0.048 0.000 0.975 217 N HN 0.374 nan 8.380 nan 0.000 0.451 218 G N -1.217 107.649 108.800 0.109 0.000 2.241 218 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 218 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 218 G C 0.072 175.122 174.900 0.251 0.000 0.998 218 G CA 0.405 45.581 45.100 0.126 0.000 0.621 218 G HN 0.474 nan 8.290 nan 0.000 0.519 219 T N 2.297 116.983 114.554 0.219 0.000 2.817 219 T HA 0.535 4.885 4.350 -0.000 0.000 0.295 219 T C 0.795 175.653 174.700 0.263 0.000 0.958 219 T CA 0.548 62.781 62.100 0.221 0.000 1.157 219 T CB 1.357 70.317 68.868 0.154 0.000 0.898 219 T HN 1.347 nan 8.240 nan 0.000 0.536 220 A N 3.268 126.182 122.820 0.156 0.000 2.440 220 A HA 0.529 4.849 4.320 -0.000 0.000 0.251 220 A C 0.607 178.180 177.584 -0.018 0.000 1.089 220 A CA -0.493 51.413 52.037 -0.219 0.000 0.779 220 A CB -0.244 18.487 19.000 -0.448 0.000 1.022 220 A HN 0.993 nan 8.150 nan 0.000 0.492 221 F N -0.491 119.386 119.950 -0.121 0.000 2.834 221 F HA 0.502 5.029 4.527 -0.000 0.000 0.332 221 F C 0.261 176.071 175.800 0.017 0.000 1.056 221 F CA -0.191 57.797 58.000 -0.019 0.000 1.178 221 F CB 0.490 39.486 39.000 -0.006 0.000 1.037 221 F HN 0.514 nan 8.300 nan 0.000 0.580 222 E N 0.463 120.246 120.200 -0.694 0.000 2.290 222 E HA 0.230 4.580 4.350 -0.000 0.000 0.274 222 E C -1.877 174.602 176.600 -0.201 0.000 0.889 222 E CA -0.795 55.398 56.400 -0.345 0.000 0.760 222 E CB 1.524 31.003 29.700 -0.368 0.000 1.206 222 E HN 0.286 nan 8.360 nan 0.000 0.419 223 H N 1.903 120.918 119.070 -0.091 0.000 2.587 223 H HA 0.645 5.201 4.556 -0.000 0.000 0.325 223 H C -1.527 173.838 175.328 0.062 0.000 1.012 223 H CA -0.251 55.771 56.048 -0.045 0.000 1.213 223 H CB 1.282 31.016 29.762 -0.048 0.000 1.431 223 H HN 0.480 nan 8.280 nan 0.000 0.492 224 A N 3.639 126.269 122.820 -0.317 0.000 2.355 224 A HA 0.799 5.119 4.320 -0.000 0.000 0.317 224 A C -0.828 176.613 177.584 -0.239 0.000 1.094 224 A CA -0.399 51.540 52.037 -0.163 0.000 0.764 224 A CB 0.789 19.759 19.000 -0.050 0.000 1.230 224 A HN 0.830 nan 8.150 nan 0.000 0.448 225 K N 0.639 120.967 120.400 -0.119 0.000 2.324 225 K HA 0.826 5.146 4.320 -0.000 0.000 0.253 225 K C -0.543 176.031 176.600 -0.043 0.000 0.932 225 K CA -0.450 55.790 56.287 -0.080 0.000 0.799 225 K CB 1.703 34.181 32.500 -0.037 0.000 1.154 225 K HN 1.007 nan 8.250 nan 0.000 0.425 226 S N 0.046 115.743 115.700 -0.005 0.000 2.549 226 S HA 0.674 5.144 4.470 -0.000 0.000 0.280 226 S C -1.084 173.544 174.600 0.046 0.000 1.109 226 S CA -0.700 57.504 58.200 0.006 0.000 0.905 226 S CB 1.939 65.212 63.200 0.122 0.000 1.081 226 S HN 0.522 nan 8.310 nan 0.000 0.477 227 V N 3.111 123.002 119.914 -0.039 0.000 2.378 227 V HA 0.437 4.557 4.120 -0.000 0.000 0.288 227 V C -1.458 174.592 176.094 -0.074 0.000 1.016 227 V CA -0.471 61.828 62.300 -0.003 0.000 0.840 227 V CB 0.592 32.395 31.823 -0.033 0.000 0.994 227 V HN 0.865 nan 8.190 nan 0.000 0.431 228 Y N 3.302 123.547 120.300 -0.091 0.000 2.360 228 Y HA 0.509 5.059 4.550 -0.000 0.000 0.337 228 Y C 0.960 176.851 175.900 -0.016 0.000 1.039 228 Y CA -0.829 57.203 58.100 -0.113 0.000 1.109 228 Y CB 1.549 39.854 38.460 -0.259 0.000 1.201 228 Y HN 0.469 nan 8.280 nan 0.000 0.458 229 R N 1.558 122.133 120.500 0.124 0.000 2.480 229 R HA -0.034 4.306 4.340 -0.000 0.000 0.303 229 R C 1.217 177.635 176.300 0.198 0.000 0.985 229 R CA 0.576 56.753 56.100 0.128 0.000 1.051 229 R CB 0.322 30.685 30.300 0.104 0.000 0.935 229 R HN 1.088 nan 8.270 nan 0.000 0.410 230 G N 2.921 111.811 108.800 0.151 0.000 2.422 230 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 230 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 230 G C 0.954 175.935 174.900 0.135 0.000 1.146 230 G CA 0.885 46.075 45.100 0.149 0.000 0.769 230 G HN 0.768 nan 8.290 nan 0.000 0.547 231 D N 0.101 120.566 120.400 0.108 0.000 2.310 231 D HA -0.053 4.587 4.640 -0.000 0.000 0.212 231 D C 2.135 178.495 176.300 0.101 0.000 0.965 231 D CA 0.558 54.610 54.000 0.086 0.000 0.879 231 D CB -0.299 40.539 40.800 0.064 0.000 0.921 231 D HN 0.369 nan 8.370 nan 0.000 0.510 232 R N -2.069 118.521 120.500 0.149 0.000 2.373 232 R HA 0.171 4.511 4.340 -0.000 0.000 0.221 232 R C -0.472 175.972 176.300 0.241 0.000 0.893 232 R CA -0.231 55.969 56.100 0.168 0.000 1.049 232 R CB 0.765 31.168 30.300 0.172 0.000 1.119 232 R HN 0.160 nan 8.270 nan 0.000 0.535 233 Y N 0.404 120.774 120.300 0.116 0.000 2.373 233 Y HA 0.312 4.862 4.550 -0.000 0.000 0.336 233 Y C -1.114 174.839 175.900 0.089 0.000 0.979 233 Y CA -0.498 57.680 58.100 0.130 0.000 1.080 233 Y CB 2.123 40.726 38.460 0.238 0.000 1.190 233 Y HN -0.254 nan 8.280 nan 0.000 0.446 234 T N 7.341 121.646 114.554 -0.415 0.000 2.812 234 T HA 0.257 4.607 4.350 -0.000 0.000 0.282 234 T C -1.217 173.143 174.700 -0.566 0.000 0.990 234 T CA -0.447 61.471 62.100 -0.302 0.000 0.960 234 T CB 0.414 69.187 68.868 -0.159 0.000 0.948 234 T HN 0.489 nan 8.240 nan 0.000 0.438 235 F N 4.882 124.591 119.950 -0.402 0.000 2.456 235 F HA 0.556 5.083 4.527 -0.000 0.000 0.358 235 F C -0.607 175.108 175.800 -0.142 0.000 1.095 235 F CA -0.196 57.659 58.000 -0.241 0.000 1.216 235 F CB 0.469 39.456 39.000 -0.022 0.000 1.125 235 F HN 0.244 nan 8.300 nan 0.000 0.549 236 V N 6.407 125.887 119.914 -0.723 0.000 2.709 236 V HA 0.478 4.598 4.120 -0.000 0.000 0.308 236 V C -0.740 175.003 176.094 -0.586 0.000 1.062 236 V CA -0.740 61.261 62.300 -0.499 0.000 0.901 236 V CB 1.684 33.320 31.823 -0.312 0.000 1.003 236 V HN 0.846 nan 8.190 nan 0.000 0.425 237 H N 2.205 121.021 119.070 -0.423 0.000 3.024 237 H HA 0.414 4.970 4.556 -0.000 0.000 0.324 237 H C -1.986 173.278 175.328 -0.108 0.000 1.347 237 H CA -0.410 55.509 56.048 -0.215 0.000 1.182 237 H CB 1.848 31.494 29.762 -0.194 0.000 1.889 237 H HN 0.587 nan 8.280 nan 0.000 0.528 238 Y N 1.529 121.822 120.300 -0.011 0.000 2.376 238 Y HA 0.419 4.969 4.550 -0.000 0.000 0.325 238 Y C 0.471 176.507 175.900 0.227 0.000 1.199 238 Y CA -0.409 57.735 58.100 0.073 0.000 1.206 238 Y CB 1.347 39.787 38.460 -0.033 0.000 1.229 238 Y HN 0.300 nan 8.280 nan 0.000 0.480 239 M N 2.185 121.949 119.600 0.273 0.000 2.395 239 M HA 0.328 4.808 4.480 -0.000 0.000 0.307 239 M C -1.788 174.609 176.300 0.161 0.000 1.091 239 M CA -0.613 54.805 55.300 0.198 0.000 0.919 239 M CB 2.036 34.714 32.600 0.130 0.000 1.662 239 M HN 0.538 nan 8.290 nan 0.000 0.440 240 D N 1.528 122.004 120.400 0.126 0.000 2.375 240 D HA 0.309 4.949 4.640 -0.000 0.000 0.247 240 D C -0.642 175.698 176.300 0.066 0.000 1.061 240 D CA -0.491 53.565 54.000 0.094 0.000 0.834 240 D CB 1.535 42.384 40.800 0.082 0.000 1.247 240 D HN 0.230 nan 8.370 nan 0.000 0.489 241 R N 2.789 123.321 120.500 0.054 0.000 2.458 241 R HA 0.164 4.504 4.340 -0.000 0.000 0.303 241 R C -0.118 176.202 176.300 0.033 0.000 1.013 241 R CA 0.085 56.209 56.100 0.040 0.000 1.026 241 R CB 0.035 30.356 30.300 0.034 0.000 0.948 241 R HN 0.535 nan 8.270 nan 0.000 0.417 242 L N 0.000 121.240 121.223 0.029 0.000 2.949 242 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 242 L CA 0.000 54.854 54.840 0.023 0.000 0.813 242 L CB 0.000 42.071 42.059 0.020 0.000 0.961 242 L HN 0.000 nan 8.230 nan 0.000 0.502