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 3cwb_1_N DATA FIRST_RESID 3 DATA SEQUENCE TYAQTLQNIP ETNVTTLDNG LRVASEESSQ PTCTVGVWIG AGSRYENEKN DATA SEQUENCE NGAGYFVEHL AFKGTKKRPC AAFEKEVESM GAHFNGYTSR EQTAFYIKAL DATA SEQUENCE SKDMPKVVEL LADVVQNCAL EESQIEKERG VILQELKEMD NDMTNVTFDY DATA SEQUENCE LHATAFQGTA LARTVEGTTE NIKHLTRADL ASYIDTHFKA PRMVLAAAGG DATA SEQUENCE ISHKELVDAA RQHFSGVSFT YKEDAVPILP RCRFTGSEIR ARDDALPVAH DATA SEQUENCE VALAVEGPGW ADPDNVVLHV ANAIIGRYDR TFGGGKHLSS RLAALAVEHK DATA SEQUENCE LCHSFQTFNT SYSDTGLFGF HFVADPLSID DMMFCAQGEW MRLCTSTTES DATA SEQUENCE EVKRAKNHLR SAMVAQLDGT TPVCETIGSH LLNYGRRISL EEWDSRISAV DATA SEQUENCE DARMVRDVCS KYIYDKCPAL AAVGPIEQLL DYNRIRSGMY WI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.768 174.700 0.114 0.000 1.109 3 T CA 0.000 62.146 62.100 0.077 0.000 1.349 3 T CB 0.000 68.906 68.868 0.064 0.000 0.612 4 Y N 2.224 122.530 120.300 0.010 0.000 2.114 4 Y HA 0.174 4.724 4.550 0.000 0.000 0.284 4 Y C 2.770 178.679 175.900 0.015 0.000 1.143 4 Y CA 2.941 61.048 58.100 0.013 0.000 1.135 4 Y CB -1.034 37.434 38.460 0.014 0.000 0.980 4 Y HN 0.928 nan 8.280 nan 0.000 0.499 5 A N 0.291 123.083 122.820 -0.047 0.000 1.927 5 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 5 A C 2.091 179.591 177.584 -0.139 0.000 1.185 5 A CA 2.402 54.350 52.037 -0.148 0.000 0.639 5 A CB -0.764 18.223 19.000 -0.022 0.000 0.820 5 A HN 0.737 nan 8.150 nan 0.000 0.451 6 Q N -1.139 118.620 119.800 -0.068 0.000 2.061 6 Q HA -0.083 4.257 4.340 -0.000 0.000 0.195 6 Q C 2.292 178.257 176.000 -0.059 0.000 0.967 6 Q CA 1.641 57.413 55.803 -0.051 0.000 0.829 6 Q CB -0.564 28.164 28.738 -0.017 0.000 0.900 6 Q HN 0.854 nan 8.270 nan 0.000 0.450 7 T N 0.127 114.656 114.554 -0.042 0.000 2.869 7 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 7 T C 1.815 176.475 174.700 -0.068 0.000 1.082 7 T CA 0.873 62.956 62.100 -0.028 0.000 1.123 7 T CB -0.297 68.581 68.868 0.017 0.000 0.856 7 T HN 0.128 nan 8.240 nan 0.000 0.499 8 L N 1.112 122.248 121.223 -0.145 0.000 2.056 8 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 8 L C 3.083 179.890 176.870 -0.106 0.000 1.078 8 L CA 1.785 56.521 54.840 -0.175 0.000 0.749 8 L CB -0.482 41.389 42.059 -0.314 0.000 0.901 8 L HN 0.555 nan 8.230 nan 0.000 0.433 9 Q N -1.683 118.064 119.800 -0.089 0.000 2.425 9 Q HA -0.047 4.293 4.340 -0.000 0.000 0.204 9 Q C 1.158 177.129 176.000 -0.047 0.000 0.933 9 Q CA 0.596 56.361 55.803 -0.064 0.000 0.939 9 Q CB -0.162 28.542 28.738 -0.057 0.000 1.044 9 Q HN 0.369 nan 8.270 nan 0.000 0.513 10 N N 1.125 119.800 118.700 -0.042 0.000 2.376 10 N HA 0.140 4.880 4.740 -0.000 0.000 0.177 10 N C 0.037 175.530 175.510 -0.028 0.000 1.024 10 N CA 0.133 53.166 53.050 -0.029 0.000 0.893 10 N CB 0.207 38.681 38.487 -0.021 0.000 0.980 10 N HN 0.225 nan 8.380 nan 0.000 0.439 11 I N 3.473 124.024 120.570 -0.032 0.000 2.828 11 I HA -0.039 4.131 4.170 -0.000 0.000 0.292 11 I C -1.786 174.310 176.117 -0.034 0.000 1.206 11 I CA -1.060 60.223 61.300 -0.029 0.000 1.420 11 I CB -0.029 37.952 38.000 -0.030 0.000 1.368 11 I HN 0.014 nan 8.210 nan 0.000 0.556 12 P HA -0.064 nan 4.420 nan 0.000 0.260 12 P C -0.114 177.156 177.300 -0.049 0.000 1.185 12 P CA 0.058 63.137 63.100 -0.036 0.000 0.763 12 P CB 0.423 32.107 31.700 -0.027 0.000 0.776 13 E N 2.727 122.894 120.200 -0.056 0.000 2.608 13 E HA -0.022 4.328 4.350 -0.000 0.000 0.259 13 E C -0.403 176.146 176.600 -0.085 0.000 0.951 13 E CA 0.319 56.677 56.400 -0.069 0.000 0.945 13 E CB 0.249 29.908 29.700 -0.069 0.000 0.916 13 E HN 0.361 nan 8.360 nan 0.000 0.477 14 T N 5.477 119.978 114.554 -0.088 0.000 2.761 14 T HA 0.140 4.490 4.350 -0.000 0.000 0.296 14 T C -0.069 174.546 174.700 -0.143 0.000 0.934 14 T CA -0.620 61.421 62.100 -0.099 0.000 1.091 14 T CB 0.335 69.154 68.868 -0.082 0.000 0.896 14 T HN 0.386 nan 8.240 nan 0.000 0.515 15 N N 2.254 120.808 118.700 -0.243 0.000 2.530 15 N HA 0.508 5.248 4.740 -0.000 0.000 0.277 15 N C -0.689 174.638 175.510 -0.306 0.000 1.168 15 N CA -0.287 52.503 53.050 -0.432 0.000 0.979 15 N CB 1.563 39.450 38.487 -1.000 0.000 1.141 15 N HN 0.281 nan 8.380 nan 0.000 0.459 16 V N -0.009 119.808 119.914 -0.162 0.000 2.932 16 V HA 0.620 4.740 4.120 -0.000 0.000 0.307 16 V C -0.295 175.851 176.094 0.087 0.000 1.147 16 V CA -0.883 61.434 62.300 0.028 0.000 0.951 16 V CB 1.976 33.802 31.823 0.006 0.000 1.031 16 V HN 0.915 nan 8.190 nan 0.000 0.426 17 T N -0.818 113.815 114.554 0.132 0.000 2.932 17 T HA 0.695 5.045 4.350 -0.000 0.000 0.318 17 T C -0.721 174.010 174.700 0.052 0.000 1.265 17 T CA -0.708 61.448 62.100 0.092 0.000 1.036 17 T CB 2.047 70.988 68.868 0.121 0.000 1.209 17 T HN 0.597 nan 8.240 nan 0.000 0.484 18 T N 2.427 117.000 114.554 0.031 0.000 2.918 18 T HA 0.668 5.018 4.350 -0.000 0.000 0.286 18 T C -0.176 174.530 174.700 0.011 0.000 1.026 18 T CA -0.917 61.193 62.100 0.016 0.000 1.031 18 T CB 0.976 69.853 68.868 0.015 0.000 1.046 18 T HN 0.601 nan 8.240 nan 0.000 0.479 19 L N 1.617 122.843 121.223 0.004 0.000 2.325 19 L HA 0.385 4.725 4.340 -0.000 0.000 0.279 19 L C 0.866 177.738 176.870 0.003 0.000 1.054 19 L CA -0.825 54.018 54.840 0.005 0.000 0.804 19 L CB 0.829 42.895 42.059 0.011 0.000 1.200 19 L HN 0.694 nan 8.230 nan 0.000 0.436 20 D N 1.462 121.861 120.400 -0.002 0.000 2.400 20 D HA -0.111 4.529 4.640 -0.000 0.000 0.242 20 D C 0.901 177.192 176.300 -0.015 0.000 1.077 20 D CA 0.636 54.630 54.000 -0.009 0.000 0.943 20 D CB 0.093 40.881 40.800 -0.019 0.000 0.882 20 D HN 0.586 nan 8.370 nan 0.000 0.529 21 N N -1.070 117.627 118.700 -0.005 0.000 2.197 21 N HA 0.044 4.784 4.740 -0.000 0.000 0.201 21 N C 1.392 176.910 175.510 0.013 0.000 1.148 21 N CA 0.698 53.747 53.050 -0.002 0.000 0.883 21 N CB 1.331 39.823 38.487 0.007 0.000 1.012 21 N HN 0.181 nan 8.380 nan 0.000 0.507 22 G N 0.701 109.508 108.800 0.012 0.000 2.481 22 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.200 22 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.200 22 G C -0.265 174.640 174.900 0.008 0.000 1.012 22 G CA -0.003 45.106 45.100 0.015 0.000 0.676 22 G HN 0.314 nan 8.290 nan 0.000 0.488 23 L N 2.076 123.298 121.223 -0.001 0.000 2.483 23 L HA 0.662 5.002 4.340 -0.000 0.000 0.275 23 L C 0.607 177.456 176.870 -0.034 0.000 1.220 23 L CA 0.338 55.155 54.840 -0.040 0.000 0.833 23 L CB 0.379 42.381 42.059 -0.094 0.000 1.102 23 L HN 0.373 nan 8.230 nan 0.000 0.490 24 R N 3.094 123.569 120.500 -0.042 0.000 2.621 24 R HA 0.698 5.038 4.340 -0.000 0.000 0.292 24 R C -1.589 174.698 176.300 -0.022 0.000 0.969 24 R CA -0.903 55.189 56.100 -0.014 0.000 0.887 24 R CB 2.071 32.376 30.300 0.008 0.000 1.180 24 R HN 0.433 nan 8.270 nan 0.000 0.450 25 V N 1.853 121.770 119.914 0.004 0.000 2.487 25 V HA 0.822 4.942 4.120 -0.000 0.000 0.298 25 V C -0.495 175.674 176.094 0.125 0.000 1.028 25 V CA -0.629 61.681 62.300 0.016 0.000 0.860 25 V CB 1.635 33.431 31.823 -0.046 0.000 0.991 25 V HN 0.962 nan 8.190 nan 0.000 0.427 26 A N 3.768 126.668 122.820 0.133 0.000 2.556 26 A HA 1.054 5.374 4.320 -0.000 0.000 0.294 26 A C -0.556 177.124 177.584 0.160 0.000 1.091 26 A CA -0.302 51.841 52.037 0.177 0.000 0.704 26 A CB 2.269 21.311 19.000 0.070 0.000 1.300 26 A HN 1.440 nan 8.150 nan 0.000 0.406 27 S N -0.171 115.617 115.700 0.147 0.000 2.608 27 S HA 0.465 4.935 4.470 -0.000 0.000 0.285 27 S C -1.265 173.372 174.600 0.061 0.000 1.108 27 S CA -0.693 57.575 58.200 0.114 0.000 0.858 27 S CB 1.045 64.339 63.200 0.157 0.000 1.077 27 S HN 0.990 nan 8.310 nan 0.000 0.450 28 E N 0.782 121.001 120.200 0.032 0.000 2.133 28 E HA 0.337 4.687 4.350 -0.000 0.000 0.274 28 E C -0.646 175.967 176.600 0.022 0.000 0.930 28 E CA -0.374 56.029 56.400 0.005 0.000 0.770 28 E CB 1.056 30.747 29.700 -0.016 0.000 1.104 28 E HN 0.640 nan 8.360 nan 0.000 0.403 29 E N 2.918 123.129 120.200 0.019 0.000 2.313 29 E HA 0.168 4.518 4.350 -0.000 0.000 0.276 29 E C -0.564 176.044 176.600 0.013 0.000 1.031 29 E CA -0.092 56.322 56.400 0.024 0.000 0.857 29 E CB 0.899 30.616 29.700 0.027 0.000 1.040 29 E HN 0.640 nan 8.360 nan 0.000 0.408 30 S N 1.705 117.415 115.700 0.016 0.000 3.848 30 S HA 0.334 4.804 4.470 -0.000 0.000 0.266 30 S C 0.501 175.108 174.600 0.012 0.000 1.050 30 S CA 0.120 58.328 58.200 0.012 0.000 1.322 30 S CB 0.906 64.114 63.200 0.014 0.000 1.264 30 S HN 0.497 nan 8.310 nan 0.000 0.751 31 S N -1.093 114.613 115.700 0.011 0.000 2.631 31 S HA 0.289 4.759 4.470 -0.000 0.000 0.246 31 S C 0.199 174.804 174.600 0.009 0.000 1.068 31 S CA -0.327 57.878 58.200 0.009 0.000 0.995 31 S CB -0.598 62.606 63.200 0.007 0.000 0.944 31 S HN 0.600 nan 8.310 nan 0.000 0.529 32 Q N 3.180 122.986 119.800 0.011 0.000 2.310 32 Q HA 0.112 4.452 4.340 -0.000 0.000 0.315 32 Q C -1.575 174.430 176.000 0.008 0.000 1.081 32 Q CA -0.344 55.465 55.803 0.010 0.000 0.981 32 Q CB 0.574 29.320 28.738 0.015 0.000 1.184 32 Q HN 0.283 nan 8.270 nan 0.000 0.389 33 P HA -0.078 nan 4.420 nan 0.000 0.231 33 P C 0.256 177.552 177.300 -0.006 0.000 1.168 33 P CA 0.770 63.869 63.100 -0.002 0.000 0.779 33 P CB 0.506 32.203 31.700 -0.004 0.000 0.844 34 T N -0.626 113.926 114.554 -0.003 0.000 2.937 34 T HA 0.600 4.950 4.350 -0.000 0.000 0.283 34 T C -0.279 174.425 174.700 0.007 0.000 1.012 34 T CA -0.321 61.775 62.100 -0.008 0.000 0.997 34 T CB 1.040 69.901 68.868 -0.010 0.000 1.136 34 T HN 0.355 nan 8.240 nan 0.000 0.551 35 C N -0.166 119.140 119.300 0.010 0.000 3.233 35 C HA 0.826 5.286 4.460 -0.000 0.000 0.358 35 C C -0.983 174.036 174.990 0.049 0.000 1.461 35 C CA -0.745 58.292 59.018 0.033 0.000 1.180 35 C CB 0.840 28.597 27.740 0.029 0.000 1.604 35 C HN 0.925 nan 8.230 nan 0.000 0.437 36 T N 0.889 115.492 114.554 0.082 0.000 2.933 36 T HA 0.764 5.114 4.350 -0.000 0.000 0.305 36 T C -0.671 174.112 174.700 0.139 0.000 1.092 36 T CA -0.214 61.964 62.100 0.130 0.000 1.008 36 T CB 1.528 70.527 68.868 0.218 0.000 1.102 36 T HN 2.131 nan 8.240 nan 0.000 0.469 37 V N -0.581 119.406 119.914 0.123 0.000 2.925 37 V HA 1.106 5.226 4.120 -0.000 0.000 0.311 37 V C -0.284 175.864 176.094 0.091 0.000 1.104 37 V CA -0.596 61.769 62.300 0.108 0.000 0.954 37 V CB 1.663 33.509 31.823 0.039 0.000 1.022 37 V HN 1.266 nan 8.190 nan 0.000 0.427 38 G N 0.535 109.379 108.800 0.073 0.000 2.601 38 G HA2 0.588 4.548 3.960 -0.000 0.000 0.291 38 G HA3 0.588 4.548 3.960 -0.000 0.000 0.291 38 G C -1.815 173.002 174.900 -0.138 0.000 1.456 38 G CA -0.243 44.799 45.100 -0.096 0.000 0.804 38 G HN 1.503 nan 8.290 nan 0.000 0.499 39 V N 1.278 121.077 119.914 -0.190 0.000 2.394 39 V HA 0.679 4.799 4.120 -0.000 0.000 0.282 39 V C -0.958 174.948 176.094 -0.312 0.000 1.031 39 V CA -0.892 61.331 62.300 -0.127 0.000 0.881 39 V CB 1.152 32.965 31.823 -0.017 0.000 0.982 39 V HN 0.652 nan 8.190 nan 0.000 0.451 40 W N 8.084 129.377 121.300 -0.010 0.000 2.351 40 W HA 0.475 5.135 4.660 -0.000 0.000 0.320 40 W C -0.287 176.221 176.519 -0.017 0.000 0.947 40 W CA -0.781 56.549 57.345 -0.025 0.000 1.565 40 W CB 1.238 30.691 29.460 -0.012 0.000 1.409 40 W HN 0.479 nan 8.180 nan 0.000 0.399 41 I N 1.923 122.531 120.570 0.063 0.000 2.529 41 I HA 0.123 4.293 4.170 -0.000 0.000 0.284 41 I C 1.497 177.709 176.117 0.158 0.000 1.082 41 I CA 0.244 61.592 61.300 0.080 0.000 1.406 41 I CB 0.679 38.679 38.000 -0.000 0.000 1.405 41 I HN 0.367 nan 8.210 nan 0.000 0.548 42 G N 5.500 114.382 108.800 0.137 0.000 3.541 42 G HA2 0.516 4.476 3.960 -0.000 0.000 0.253 42 G HA3 0.516 4.476 3.960 -0.000 0.000 0.253 42 G C 0.117 175.050 174.900 0.055 0.000 1.017 42 G CA -0.092 45.109 45.100 0.169 0.000 1.832 42 G HN 0.735 nan 8.290 nan 0.000 0.649 43 A N -0.299 122.585 122.820 0.107 0.000 2.387 43 A HA 1.080 5.400 4.320 -0.000 0.000 0.298 43 A C 0.308 178.076 177.584 0.307 0.000 1.165 43 A CA -0.245 51.766 52.037 -0.043 0.000 0.814 43 A CB 1.904 20.927 19.000 0.038 0.000 1.357 43 A HN 1.637 nan 8.150 nan 0.000 0.443 44 G N -1.567 107.456 108.800 0.371 0.000 2.320 44 G HA2 0.490 4.450 3.960 -0.000 0.000 0.297 44 G HA3 0.490 4.450 3.960 -0.000 0.000 0.297 44 G C 0.579 175.655 174.900 0.292 0.000 1.344 44 G CA 0.701 46.016 45.100 0.358 0.000 0.851 44 G HN 1.813 nan 8.290 nan 0.000 0.567 45 S N -0.398 115.385 115.700 0.138 0.000 2.419 45 S HA -0.144 4.326 4.470 -0.000 0.000 0.233 45 S C 2.026 176.643 174.600 0.028 0.000 1.016 45 S CA 1.659 59.894 58.200 0.059 0.000 0.974 45 S CB -0.245 62.943 63.200 -0.020 0.000 0.786 45 S HN 0.727 nan 8.310 nan 0.000 0.492 46 R N 0.040 120.517 120.500 -0.038 0.000 2.159 46 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 46 R C 0.906 177.086 176.300 -0.200 0.000 1.131 46 R CA 1.489 57.462 56.100 -0.210 0.000 0.982 46 R CB -0.290 29.760 30.300 -0.416 0.000 0.868 46 R HN 0.651 nan 8.270 nan 0.000 0.453 47 Y N 0.146 120.436 120.300 -0.017 0.000 2.466 47 Y HA 0.213 4.763 4.550 -0.000 0.000 0.272 47 Y C 0.367 176.308 175.900 0.069 0.000 1.169 47 Y CA -0.212 57.898 58.100 0.017 0.000 1.285 47 Y CB 0.333 38.749 38.460 -0.073 0.000 1.078 47 Y HN 0.021 nan 8.280 nan 0.000 0.523 48 E N 1.047 121.359 120.200 0.186 0.000 2.322 48 E HA 0.212 4.562 4.350 -0.000 0.000 0.257 48 E C -0.326 176.342 176.600 0.112 0.000 1.155 48 E CA -0.573 55.928 56.400 0.168 0.000 0.936 48 E CB 0.813 30.574 29.700 0.102 0.000 1.130 48 E HN 0.442 nan 8.360 nan 0.000 0.465 49 N N -1.229 117.532 118.700 0.101 0.000 2.701 49 N HA 0.098 4.838 4.740 -0.000 0.000 0.290 49 N C 0.550 176.091 175.510 0.053 0.000 1.338 49 N CA -0.722 52.371 53.050 0.071 0.000 0.799 49 N CB 1.316 39.849 38.487 0.077 0.000 1.491 49 N HN 0.406 nan 8.380 nan 0.000 0.540 50 E N 0.026 120.251 120.200 0.042 0.000 2.273 50 E HA -0.202 4.148 4.350 -0.000 0.000 0.198 50 E C 0.779 177.403 176.600 0.040 0.000 1.002 50 E CA 1.365 57.786 56.400 0.035 0.000 0.828 50 E CB 0.113 29.832 29.700 0.031 0.000 0.747 50 E HN 0.531 nan 8.360 nan 0.000 0.491 51 K N 0.050 120.479 120.400 0.048 0.000 2.242 51 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 51 K C 1.321 177.957 176.600 0.061 0.000 1.050 51 K CA 0.837 57.156 56.287 0.053 0.000 0.981 51 K CB 0.111 32.642 32.500 0.051 0.000 0.795 51 K HN 0.053 nan 8.250 nan 0.000 0.477 52 N N 0.685 119.424 118.700 0.065 0.000 2.328 52 N HA -0.050 4.690 4.740 -0.000 0.000 0.247 52 N C -0.871 174.661 175.510 0.035 0.000 1.165 52 N CA -0.161 52.928 53.050 0.065 0.000 0.873 52 N CB -0.485 38.063 38.487 0.101 0.000 1.125 52 N HN 0.045 nan 8.380 nan 0.000 0.513 53 N N 0.406 119.120 118.700 0.023 0.000 2.427 53 N HA 0.268 5.008 4.740 -0.000 0.000 0.269 53 N C 0.259 175.751 175.510 -0.030 0.000 1.235 53 N CA 0.768 53.813 53.050 -0.008 0.000 0.934 53 N CB 0.002 38.482 38.487 -0.012 0.000 1.121 53 N HN 0.543 nan 8.380 nan 0.000 0.480 54 G N 1.737 110.500 108.800 -0.062 0.000 2.234 54 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.153 54 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.153 54 G C 0.587 175.458 174.900 -0.048 0.000 1.013 54 G CA 0.131 45.197 45.100 -0.056 0.000 0.712 54 G HN 0.704 nan 8.290 nan 0.000 0.491 55 A N 0.709 123.398 122.820 -0.219 0.000 1.843 55 A HA 0.462 4.782 4.320 -0.000 0.000 0.213 55 A C 2.758 179.927 177.584 -0.692 0.000 1.202 55 A CA 2.129 53.890 52.037 -0.461 0.000 0.607 55 A CB -1.153 17.396 19.000 -0.752 0.000 0.847 55 A HN 1.498 nan 8.150 nan 0.000 0.445 56 G N -1.956 106.216 108.800 -1.045 0.000 2.581 56 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.223 56 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.223 56 G C 1.450 176.355 174.900 0.007 0.000 1.094 56 G CA 1.566 46.408 45.100 -0.430 0.000 0.736 56 G HN 0.517 nan 8.290 nan 0.000 0.588 57 Y N -0.530 119.665 120.300 -0.175 0.000 2.205 57 Y HA 0.281 4.831 4.550 -0.000 0.000 0.292 57 Y C 2.371 178.192 175.900 -0.131 0.000 1.119 57 Y CA 0.248 58.251 58.100 -0.162 0.000 1.117 57 Y CB -0.570 37.746 38.460 -0.239 0.000 1.037 57 Y HN 0.173 nan 8.280 nan 0.000 0.510 58 F N -0.903 118.964 119.950 -0.138 0.000 2.225 58 F HA -0.313 4.214 4.527 0.000 0.000 0.302 58 F C 2.024 177.781 175.800 -0.071 0.000 1.068 58 F CA 0.918 58.841 58.000 -0.128 0.000 1.327 58 F CB 0.040 38.997 39.000 -0.072 0.000 1.043 58 F HN -0.068 nan 8.300 nan 0.000 0.506 59 V N -0.159 119.843 119.914 0.147 0.000 2.273 59 V HA -0.271 3.849 4.120 -0.000 0.000 0.242 59 V C 2.205 178.397 176.094 0.163 0.000 1.035 59 V CA 2.023 64.402 62.300 0.133 0.000 1.013 59 V CB -0.546 31.392 31.823 0.190 0.000 0.652 59 V HN 0.282 nan 8.190 nan 0.000 0.452 60 E N -0.694 119.618 120.200 0.186 0.000 2.233 60 E HA -0.308 4.042 4.350 -0.000 0.000 0.199 60 E C 2.007 178.650 176.600 0.072 0.000 1.004 60 E CA 1.784 58.284 56.400 0.166 0.000 0.819 60 E CB -0.156 29.529 29.700 -0.026 0.000 0.738 60 E HN 0.758 nan 8.360 nan 0.000 0.478 61 H N -1.025 117.997 119.070 -0.081 0.000 2.436 61 H HA 0.047 4.603 4.556 0.000 0.000 0.294 61 H C 1.912 177.248 175.328 0.015 0.000 1.048 61 H CA 0.610 56.628 56.048 -0.050 0.000 1.353 61 H CB 0.392 30.142 29.762 -0.019 0.000 1.414 61 H HN 0.155 nan 8.280 nan 0.000 0.536 62 L N -0.195 121.107 121.223 0.132 0.000 2.585 62 L HA 0.179 4.519 4.340 -0.000 0.000 0.226 62 L C 2.338 179.168 176.870 -0.066 0.000 1.113 62 L CA 0.040 54.906 54.840 0.044 0.000 0.876 62 L CB 0.216 42.288 42.059 0.021 0.000 1.072 62 L HN 0.175 nan 8.230 nan 0.000 0.468 63 A N -0.359 122.338 122.820 -0.206 0.000 2.259 63 A HA -0.043 4.277 4.320 -0.000 0.000 0.212 63 A C 1.544 178.866 177.584 -0.437 0.000 1.178 63 A CA 1.148 52.892 52.037 -0.489 0.000 0.734 63 A CB -0.560 17.914 19.000 -0.876 0.000 0.774 63 A HN 0.487 nan 8.150 nan 0.000 0.481 64 F N -2.249 117.703 119.950 0.003 0.000 2.724 64 F HA 0.239 4.766 4.527 0.000 0.000 0.310 64 F C 0.974 176.892 175.800 0.196 0.000 1.107 64 F CA -0.379 57.694 58.000 0.121 0.000 1.218 64 F CB 0.883 39.846 39.000 -0.060 0.000 1.042 64 F HN -0.083 nan 8.300 nan 0.000 0.540 65 K N 0.903 121.456 120.400 0.255 0.000 2.498 65 K HA 0.434 4.754 4.320 -0.000 0.000 0.207 65 K C 0.249 176.927 176.600 0.130 0.000 1.033 65 K CA 0.076 56.471 56.287 0.179 0.000 1.138 65 K CB 0.613 33.168 32.500 0.092 0.000 0.860 65 K HN 0.232 nan 8.250 nan 0.000 0.490 66 G N -0.382 108.480 108.800 0.103 0.000 2.555 66 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.686 66 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.686 66 G C -0.272 174.471 174.900 -0.262 0.000 1.275 66 G CA -0.557 44.479 45.100 -0.107 0.000 0.871 66 G HN 0.212 nan 8.290 nan 0.000 0.603 67 T N -2.361 112.024 114.554 -0.282 0.000 2.724 67 T HA 0.722 5.072 4.350 -0.000 0.000 0.274 67 T C 1.215 175.835 174.700 -0.134 0.000 0.984 67 T CA 0.136 62.095 62.100 -0.235 0.000 1.024 67 T CB 1.835 70.525 68.868 -0.296 0.000 1.320 67 T HN 0.620 nan 8.240 nan 0.000 0.555 68 K N -0.001 120.333 120.400 -0.110 0.000 2.186 68 K HA 0.122 4.442 4.320 -0.000 0.000 0.202 68 K C 2.288 178.853 176.600 -0.058 0.000 1.052 68 K CA 0.592 56.836 56.287 -0.072 0.000 0.965 68 K CB -0.005 32.458 32.500 -0.063 0.000 0.746 68 K HN 0.447 nan 8.250 nan 0.000 0.457 69 K N 0.982 121.342 120.400 -0.067 0.000 2.057 69 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 69 K C 0.724 177.307 176.600 -0.029 0.000 1.050 69 K CA 0.984 57.245 56.287 -0.044 0.000 0.935 69 K CB 0.098 32.571 32.500 -0.045 0.000 0.715 69 K HN 0.177 nan 8.250 nan 0.000 0.439 70 R N 1.120 121.597 120.500 -0.039 0.000 2.521 70 R HA 0.301 4.641 4.340 -0.000 0.000 0.295 70 R C -2.991 173.311 176.300 0.002 0.000 1.183 70 R CA -1.731 54.369 56.100 0.001 0.000 0.957 70 R CB 1.084 31.410 30.300 0.043 0.000 1.171 70 R HN -0.149 nan 8.270 nan 0.000 0.494 71 P HA -0.143 nan 4.420 nan 0.000 0.276 71 P C 0.851 178.196 177.300 0.074 0.000 1.264 71 P CA -0.371 62.740 63.100 0.018 0.000 0.815 71 P CB 0.579 32.287 31.700 0.014 0.000 1.121 72 C N 0.524 119.868 119.300 0.073 0.000 2.351 72 C HA -0.315 4.145 4.460 -0.000 0.000 0.265 72 C C 2.963 178.030 174.990 0.127 0.000 1.114 72 C CA 3.336 62.419 59.018 0.108 0.000 1.788 72 C CB -1.896 25.884 27.740 0.066 0.000 1.722 72 C HN 0.706 nan 8.230 nan 0.000 0.388 73 A N 0.523 123.389 122.820 0.076 0.000 1.882 73 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 73 A C 2.532 180.162 177.584 0.078 0.000 1.253 73 A CA 4.147 56.219 52.037 0.059 0.000 0.664 73 A CB -1.698 17.324 19.000 0.036 0.000 0.838 73 A HN 1.539 nan 8.150 nan 0.000 0.460 74 A N -1.448 121.423 122.820 0.085 0.000 1.929 74 A HA -0.211 4.109 4.320 -0.000 0.000 0.221 74 A C 2.063 179.745 177.584 0.164 0.000 1.211 74 A CA 2.346 54.442 52.037 0.097 0.000 0.657 74 A CB -0.906 18.144 19.000 0.084 0.000 0.827 74 A HN 0.861 nan 8.150 nan 0.000 0.462 75 F N 0.796 120.757 119.950 0.019 0.000 2.010 75 F HA -0.151 4.376 4.527 0.000 0.000 0.296 75 F C 2.282 178.103 175.800 0.036 0.000 1.146 75 F CA 2.052 60.073 58.000 0.036 0.000 1.181 75 F CB -1.106 37.924 39.000 0.051 0.000 0.965 75 F HN 0.441 nan 8.300 nan 0.000 0.480 76 E N 0.285 120.446 120.200 -0.065 0.000 2.048 76 E HA -0.336 4.014 4.350 -0.000 0.000 0.202 76 E C 2.268 178.795 176.600 -0.122 0.000 1.021 76 E CA 1.920 58.202 56.400 -0.198 0.000 0.825 76 E CB -0.441 29.206 29.700 -0.089 0.000 0.756 76 E HN 0.387 nan 8.360 nan 0.000 0.454 77 K N 1.119 121.495 120.400 -0.039 0.000 2.000 77 K HA -0.311 4.009 4.320 -0.000 0.000 0.218 77 K C 2.254 178.834 176.600 -0.032 0.000 1.053 77 K CA 2.127 58.399 56.287 -0.025 0.000 0.946 77 K CB -0.186 32.317 32.500 0.004 0.000 0.723 77 K HN 0.077 nan 8.250 nan 0.000 0.446 78 E N -0.106 120.090 120.200 -0.008 0.000 2.171 78 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 78 E C 1.803 178.375 176.600 -0.047 0.000 0.997 78 E CA 1.547 57.943 56.400 -0.006 0.000 0.810 78 E CB 0.119 29.844 29.700 0.042 0.000 0.738 78 E HN 0.250 nan 8.360 nan 0.000 0.467 79 V N 1.004 120.855 119.914 -0.105 0.000 2.302 79 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 79 V C 2.111 178.137 176.094 -0.113 0.000 1.036 79 V CA 2.002 64.215 62.300 -0.146 0.000 1.020 79 V CB -0.539 31.120 31.823 -0.272 0.000 0.657 79 V HN 0.270 nan 8.190 nan 0.000 0.453 80 E N 1.260 121.396 120.200 -0.107 0.000 2.049 80 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 80 E C 2.192 178.758 176.600 -0.056 0.000 1.007 80 E CA 1.892 58.249 56.400 -0.071 0.000 0.809 80 E CB -0.387 29.275 29.700 -0.062 0.000 0.749 80 E HN 0.711 nan 8.360 nan 0.000 0.450 81 S N 0.863 116.533 115.700 -0.050 0.000 2.520 81 S HA -0.165 4.305 4.470 -0.000 0.000 0.249 81 S C 1.788 176.362 174.600 -0.043 0.000 0.983 81 S CA 1.342 59.519 58.200 -0.039 0.000 0.958 81 S CB -0.527 62.656 63.200 -0.028 0.000 0.750 81 S HN 0.384 nan 8.310 nan 0.000 0.527 82 M N -2.060 117.505 119.600 -0.058 0.000 2.347 82 M HA 0.605 5.085 4.480 -0.000 0.000 0.324 82 M C 1.259 177.507 176.300 -0.086 0.000 1.028 82 M CA 0.183 55.445 55.300 -0.063 0.000 0.988 82 M CB 0.440 33.002 32.600 -0.062 0.000 1.528 82 M HN 0.226 nan 8.290 nan 0.000 0.550 83 G N 1.468 110.213 108.800 -0.092 0.000 2.212 83 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.266 83 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.266 83 G C 0.439 175.195 174.900 -0.241 0.000 0.978 83 G CA 0.300 45.321 45.100 -0.131 0.000 0.632 83 G HN 0.981 nan 8.290 nan 0.000 0.537 84 A N -0.345 122.354 122.820 -0.201 0.000 2.409 84 A HA 0.568 4.888 4.320 -0.000 0.000 0.246 84 A C 0.183 177.660 177.584 -0.179 0.000 1.099 84 A CA 0.644 52.537 52.037 -0.240 0.000 0.789 84 A CB 0.193 19.087 19.000 -0.176 0.000 1.053 84 A HN 0.754 nan 8.150 nan 0.000 0.503 85 H N -0.870 118.128 119.070 -0.121 0.000 2.658 85 H HA 0.434 4.990 4.556 -0.000 0.000 0.337 85 H C -1.702 173.534 175.328 -0.154 0.000 1.009 85 H CA -0.444 55.528 56.048 -0.126 0.000 1.231 85 H CB 1.469 31.180 29.762 -0.086 0.000 1.508 85 H HN 0.494 nan 8.280 nan 0.000 0.517 86 F N 3.461 123.251 119.950 -0.267 0.000 2.375 86 F HA 0.345 4.872 4.527 -0.000 0.000 0.361 86 F C -0.520 174.893 175.800 -0.646 0.000 1.117 86 F CA -1.037 56.698 58.000 -0.441 0.000 1.037 86 F CB 0.783 39.483 39.000 -0.500 0.000 1.192 86 F HN 0.558 nan 8.300 nan 0.000 0.452 87 N N 2.221 120.840 118.700 -0.135 0.000 2.405 87 N HA 0.849 5.589 4.740 -0.000 0.000 0.285 87 N C -0.871 174.688 175.510 0.081 0.000 1.262 87 N CA -0.404 52.534 53.050 -0.187 0.000 0.773 87 N CB 2.358 40.719 38.487 -0.210 0.000 1.490 87 N HN 0.747 nan 8.380 nan 0.000 0.486 88 G N -0.608 108.376 108.800 0.307 0.000 2.608 88 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 88 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 88 G C -2.144 172.865 174.900 0.182 0.000 1.425 88 G CA -0.463 44.740 45.100 0.173 0.000 0.787 88 G HN 0.668 nan 8.290 nan 0.000 0.484 89 Y N -2.646 117.605 120.300 -0.082 0.000 2.853 89 Y HA 0.858 5.408 4.550 -0.000 0.000 0.326 89 Y C -0.656 175.201 175.900 -0.071 0.000 1.384 89 Y CA -1.063 57.034 58.100 -0.005 0.000 1.077 89 Y CB 1.658 40.180 38.460 0.103 0.000 1.395 89 Y HN 0.992 nan 8.280 nan 0.000 0.451 90 T N 1.518 116.363 114.554 0.485 0.000 3.755 90 T HA 0.441 4.791 4.350 -0.000 0.000 0.327 90 T C -0.564 174.332 174.700 0.327 0.000 0.801 90 T CA 0.026 62.334 62.100 0.348 0.000 1.026 90 T CB -0.393 68.611 68.868 0.227 0.000 1.040 90 T HN 1.285 nan 8.240 nan 0.000 0.470 91 S N 4.642 120.547 115.700 0.343 0.000 2.305 91 S HA 0.437 4.907 4.470 -0.000 0.000 0.239 91 S C 1.471 176.158 174.600 0.144 0.000 1.259 91 S CA -0.651 57.669 58.200 0.199 0.000 0.998 91 S CB 0.376 63.711 63.200 0.224 0.000 0.967 91 S HN 0.730 nan 8.310 nan 0.000 0.469 92 R N 1.174 121.729 120.500 0.093 0.000 2.173 92 R HA 0.126 4.466 4.340 -0.000 0.000 0.208 92 R C 0.557 176.877 176.300 0.034 0.000 1.035 92 R CA 1.190 57.290 56.100 -0.001 0.000 1.004 92 R CB -0.120 30.095 30.300 -0.143 0.000 0.917 92 R HN 0.902 nan 8.270 nan 0.000 0.462 93 E N 0.217 120.490 120.200 0.122 0.000 3.843 93 E HA 0.123 4.473 4.350 -0.000 0.000 0.189 93 E C -0.839 175.973 176.600 0.354 0.000 1.013 93 E CA -0.352 56.171 56.400 0.204 0.000 1.395 93 E CB 0.635 30.326 29.700 -0.016 0.000 1.136 93 E HN -0.048 nan 8.360 nan 0.000 0.444 94 Q N 0.982 120.998 119.800 0.359 0.000 2.743 94 Q HA 0.143 4.483 4.340 -0.000 0.000 0.219 94 Q C -1.514 174.704 176.000 0.363 0.000 0.779 94 Q CA -0.061 55.965 55.803 0.373 0.000 1.089 94 Q CB 1.265 30.250 28.738 0.412 0.000 1.603 94 Q HN 0.248 nan 8.270 nan 0.000 0.511 95 T N 1.292 115.981 114.554 0.225 0.000 2.934 95 T HA 0.945 5.295 4.350 -0.000 0.000 0.283 95 T C -0.711 173.803 174.700 -0.311 0.000 1.005 95 T CA 0.035 62.137 62.100 0.002 0.000 1.041 95 T CB 1.578 70.524 68.868 0.129 0.000 1.042 95 T HN 0.644 nan 8.240 nan 0.000 0.505 96 A N 1.633 123.932 122.820 -0.869 0.000 2.555 96 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 96 A C -1.831 175.113 177.584 -1.067 0.000 1.060 96 A CA -0.793 50.622 52.037 -1.036 0.000 0.710 96 A CB 0.870 19.088 19.000 -1.304 0.000 1.282 96 A HN 0.644 nan 8.150 nan 0.000 0.399 97 F N 1.795 121.521 119.950 -0.373 0.000 2.493 97 F HA 0.704 5.231 4.527 -0.000 0.000 0.329 97 F C -0.202 175.684 175.800 0.144 0.000 1.126 97 F CA -0.309 57.709 58.000 0.030 0.000 0.937 97 F CB 1.885 40.909 39.000 0.039 0.000 1.146 97 F HN 0.669 nan 8.300 nan 0.000 0.442 98 Y N 1.195 121.690 120.300 0.326 0.000 2.571 98 Y HA 0.862 5.412 4.550 -0.000 0.000 0.341 98 Y C -1.820 174.108 175.900 0.045 0.000 1.076 98 Y CA -1.629 56.487 58.100 0.027 0.000 1.029 98 Y CB 1.460 39.819 38.460 -0.169 0.000 1.308 98 Y HN 0.429 nan 8.280 nan 0.000 0.461 99 I N 3.013 123.459 120.570 -0.207 0.000 2.608 99 I HA 0.438 4.608 4.170 -0.000 0.000 0.295 99 I C -0.955 175.121 176.117 -0.069 0.000 1.049 99 I CA -1.152 59.956 61.300 -0.320 0.000 1.063 99 I CB 2.433 40.082 38.000 -0.586 0.000 1.248 99 I HN 0.610 nan 8.210 nan 0.000 0.424 100 K N 4.392 124.770 120.400 -0.036 0.000 2.206 100 K HA 0.871 5.191 4.320 -0.000 0.000 0.264 100 K C -0.839 175.699 176.600 -0.102 0.000 0.967 100 K CA -0.399 55.894 56.287 0.011 0.000 0.844 100 K CB 2.258 34.816 32.500 0.095 0.000 1.099 100 K HN 0.760 nan 8.250 nan 0.000 0.441 101 A N 2.277 125.045 122.820 -0.087 0.000 2.540 101 A HA 0.416 4.736 4.320 -0.000 0.000 0.291 101 A C -1.746 175.794 177.584 -0.073 0.000 1.083 101 A CA -0.953 51.014 52.037 -0.117 0.000 0.650 101 A CB 0.375 19.302 19.000 -0.122 0.000 1.292 101 A HN 0.507 nan 8.150 nan 0.000 0.435 102 L N 1.083 122.262 121.223 -0.074 0.000 2.453 102 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 102 L C 1.690 178.540 176.870 -0.033 0.000 1.182 102 L CA 0.309 55.121 54.840 -0.048 0.000 0.858 102 L CB 0.353 42.383 42.059 -0.047 0.000 1.120 102 L HN 0.717 nan 8.230 nan 0.000 0.474 103 S N 1.122 116.811 115.700 -0.019 0.000 2.441 103 S HA -0.247 4.223 4.470 -0.000 0.000 0.242 103 S C 1.857 176.450 174.600 -0.012 0.000 1.018 103 S CA 1.552 59.746 58.200 -0.009 0.000 0.988 103 S CB -0.279 62.921 63.200 -0.001 0.000 0.778 103 S HN 0.710 nan 8.310 nan 0.000 0.498 104 K N 1.425 121.815 120.400 -0.017 0.000 2.026 104 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 104 K C 0.578 177.167 176.600 -0.019 0.000 1.048 104 K CA 1.682 57.959 56.287 -0.016 0.000 0.929 104 K CB -0.115 32.374 32.500 -0.018 0.000 0.713 104 K HN 0.198 nan 8.250 nan 0.000 0.439 105 D N 1.277 121.660 120.400 -0.029 0.000 2.323 105 D HA -0.093 4.547 4.640 -0.000 0.000 0.239 105 D C 1.477 177.755 176.300 -0.035 0.000 1.129 105 D CA 0.097 54.076 54.000 -0.034 0.000 0.865 105 D CB 0.174 40.945 40.800 -0.048 0.000 0.913 105 D HN 0.317 nan 8.370 nan 0.000 0.517 106 M N 1.842 121.427 119.600 -0.024 0.000 2.113 106 M HA -0.158 4.322 4.480 -0.000 0.000 0.255 106 M C -1.139 175.148 176.300 -0.022 0.000 1.073 106 M CA 2.043 57.332 55.300 -0.019 0.000 1.091 106 M CB -1.237 31.359 32.600 -0.006 0.000 1.309 106 M HN 0.008 nan 8.290 nan 0.000 0.407 107 P HA -0.184 nan 4.420 nan 0.000 0.210 107 P C 1.299 178.568 177.300 -0.050 0.000 1.192 107 P CA 1.781 64.873 63.100 -0.014 0.000 0.913 107 P CB -0.454 31.250 31.700 0.007 0.000 0.774 108 K N 0.153 120.526 120.400 -0.044 0.000 2.163 108 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 108 K C 1.899 178.446 176.600 -0.088 0.000 1.048 108 K CA 1.887 58.138 56.287 -0.060 0.000 0.928 108 K CB -1.085 31.393 32.500 -0.037 0.000 0.716 108 K HN -0.072 nan 8.250 nan 0.000 0.459 109 V N -0.108 119.756 119.914 -0.083 0.000 2.216 109 V HA -0.276 3.844 4.120 -0.000 0.000 0.243 109 V C 2.257 178.286 176.094 -0.109 0.000 1.044 109 V CA 1.934 64.172 62.300 -0.104 0.000 0.995 109 V CB -0.604 31.157 31.823 -0.103 0.000 0.633 109 V HN 0.253 nan 8.190 nan 0.000 0.446 110 V N 0.234 120.103 119.914 -0.075 0.000 2.311 110 V HA -0.424 3.696 4.120 -0.000 0.000 0.256 110 V C 2.448 178.461 176.094 -0.135 0.000 1.077 110 V CA 2.610 64.899 62.300 -0.018 0.000 1.067 110 V CB -0.923 30.924 31.823 0.040 0.000 0.659 110 V HN 0.739 nan 8.190 nan 0.000 0.451 111 E N 0.214 120.205 120.200 -0.349 0.000 2.049 111 E HA -0.247 4.103 4.350 -0.000 0.000 0.198 111 E C 2.168 178.590 176.600 -0.296 0.000 1.007 111 E CA 1.993 58.003 56.400 -0.651 0.000 0.809 111 E CB -0.173 29.178 29.700 -0.581 0.000 0.749 111 E HN 0.654 nan 8.360 nan 0.000 0.450 112 L N 0.592 121.737 121.223 -0.130 0.000 1.989 112 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 112 L C 2.773 179.673 176.870 0.051 0.000 1.071 112 L CA 1.091 55.948 54.840 0.029 0.000 0.749 112 L CB -0.673 41.463 42.059 0.127 0.000 0.890 112 L HN 0.207 nan 8.230 nan 0.000 0.431 113 L N 0.133 121.368 121.223 0.020 0.000 2.013 113 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 113 L C 2.895 179.797 176.870 0.053 0.000 1.073 113 L CA 1.403 56.307 54.840 0.107 0.000 0.753 113 L CB -0.864 41.268 42.059 0.121 0.000 0.890 113 L HN 0.305 nan 8.230 nan 0.000 0.432 114 A N -0.682 122.064 122.820 -0.123 0.000 2.070 114 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 114 A C 1.917 179.291 177.584 -0.349 0.000 1.159 114 A CA 2.071 53.755 52.037 -0.588 0.000 0.656 114 A CB -0.514 17.861 19.000 -1.042 0.000 0.800 114 A HN 0.454 nan 8.150 nan 0.000 0.453 115 D N -1.155 119.119 120.400 -0.210 0.000 2.289 115 D HA -0.016 4.624 4.640 -0.000 0.000 0.207 115 D C 1.718 177.890 176.300 -0.212 0.000 0.966 115 D CA 1.096 54.983 54.000 -0.187 0.000 0.868 115 D CB 0.219 40.923 40.800 -0.161 0.000 0.943 115 D HN 0.190 nan 8.370 nan 0.000 0.514 116 V N 0.311 120.114 119.914 -0.185 0.000 2.379 116 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 116 V C 2.716 178.632 176.094 -0.297 0.000 1.035 116 V CA 1.311 63.447 62.300 -0.275 0.000 1.035 116 V CB -0.677 31.002 31.823 -0.240 0.000 0.673 116 V HN 0.246 nan 8.190 nan 0.000 0.457 117 V N -1.108 118.650 119.914 -0.260 0.000 2.407 117 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 117 V C 2.063 178.136 176.094 -0.034 0.000 1.055 117 V CA 2.114 64.280 62.300 -0.223 0.000 1.049 117 V CB -0.868 30.878 31.823 -0.129 0.000 0.662 117 V HN 0.559 nan 8.190 nan 0.000 0.455 118 Q N 0.128 119.883 119.800 -0.074 0.000 2.263 118 Q HA 0.160 4.500 4.340 -0.000 0.000 0.196 118 Q C 1.054 177.018 176.000 -0.060 0.000 0.965 118 Q CA 0.764 56.540 55.803 -0.045 0.000 0.851 118 Q CB 0.061 28.744 28.738 -0.093 0.000 0.948 118 Q HN 0.556 nan 8.270 nan 0.000 0.516 119 N N 0.792 119.428 118.700 -0.105 0.000 2.575 119 N HA 0.098 4.838 4.740 -0.000 0.000 0.275 119 N C -0.882 174.547 175.510 -0.135 0.000 1.202 119 N CA -0.026 52.961 53.050 -0.106 0.000 0.945 119 N CB 0.096 38.517 38.487 -0.109 0.000 1.247 119 N HN 0.166 nan 8.380 nan 0.000 0.510 120 C N 0.755 119.978 119.300 -0.128 0.000 2.596 120 C HA 0.199 4.659 4.460 -0.000 0.000 0.414 120 C C 2.167 177.083 174.990 -0.123 0.000 1.396 120 C CA -0.313 58.612 59.018 -0.154 0.000 1.698 120 C CB -0.551 27.115 27.740 -0.123 0.000 2.572 120 C HN 0.652 nan 8.230 nan 0.000 0.604 121 A N 5.084 127.823 122.820 -0.135 0.000 1.836 121 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 121 A C 1.308 178.845 177.584 -0.079 0.000 1.214 121 A CA 1.847 53.825 52.037 -0.098 0.000 0.636 121 A CB -0.729 18.218 19.000 -0.089 0.000 0.847 121 A HN 1.335 nan 8.150 nan 0.000 0.451 122 L N -1.540 119.637 121.223 -0.077 0.000 3.471 122 L HA -0.120 4.220 4.340 -0.000 0.000 0.454 122 L C -0.217 176.612 176.870 -0.067 0.000 1.286 122 L CA -0.014 54.778 54.840 -0.080 0.000 0.872 122 L CB -2.139 39.867 42.059 -0.087 0.000 1.842 122 L HN 0.626 nan 8.230 nan 0.000 0.801 123 E N 0.794 120.964 120.200 -0.049 0.000 2.376 123 E HA 0.051 4.401 4.350 -0.000 0.000 0.266 123 E C 1.020 177.599 176.600 -0.035 0.000 1.009 123 E CA 0.235 56.614 56.400 -0.035 0.000 0.902 123 E CB 1.091 30.779 29.700 -0.020 0.000 0.972 123 E HN 0.248 nan 8.360 nan 0.000 0.439 124 E N 1.729 121.910 120.200 -0.031 0.000 2.333 124 E HA -0.124 4.226 4.350 -0.000 0.000 0.198 124 E C 0.929 177.524 176.600 -0.008 0.000 1.007 124 E CA 1.372 57.756 56.400 -0.027 0.000 0.845 124 E CB 0.140 29.827 29.700 -0.021 0.000 0.766 124 E HN 0.477 nan 8.360 nan 0.000 0.507 125 S N -0.401 115.298 115.700 -0.002 0.000 2.425 125 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 125 S C 1.716 176.328 174.600 0.020 0.000 1.024 125 S CA 0.611 58.817 58.200 0.010 0.000 0.951 125 S CB -0.109 63.096 63.200 0.008 0.000 0.796 125 S HN 0.167 nan 8.310 nan 0.000 0.498 126 Q N 1.673 121.482 119.800 0.015 0.000 2.062 126 Q HA 0.150 4.490 4.340 -0.000 0.000 0.196 126 Q C 1.851 177.885 176.000 0.057 0.000 0.967 126 Q CA 1.234 57.056 55.803 0.031 0.000 0.832 126 Q CB -0.469 28.281 28.738 0.020 0.000 0.899 126 Q HN 0.518 nan 8.270 nan 0.000 0.442 127 I N 0.708 121.291 120.570 0.022 0.000 2.076 127 I HA -0.255 3.915 4.170 -0.000 0.000 0.237 127 I C 1.751 177.959 176.117 0.150 0.000 1.059 127 I CA 1.345 62.660 61.300 0.025 0.000 1.317 127 I CB -0.412 37.499 38.000 -0.148 0.000 1.037 127 I HN 0.208 nan 8.210 nan 0.000 0.398 128 E N 0.773 121.029 120.200 0.092 0.000 2.492 128 E HA -0.243 4.107 4.350 -0.000 0.000 0.204 128 E C 1.671 178.335 176.600 0.107 0.000 1.073 128 E CA 0.885 57.350 56.400 0.110 0.000 0.887 128 E CB -0.199 29.541 29.700 0.066 0.000 0.813 128 E HN 0.523 nan 8.360 nan 0.000 0.562 129 K N 0.252 120.720 120.400 0.114 0.000 2.306 129 K HA 0.005 4.325 4.320 -0.000 0.000 0.200 129 K C 1.391 178.057 176.600 0.110 0.000 1.083 129 K CA 0.015 56.354 56.287 0.087 0.000 0.959 129 K CB 0.478 33.014 32.500 0.060 0.000 0.994 129 K HN -0.187 nan 8.250 nan 0.000 0.492 130 E N 1.257 121.568 120.200 0.184 0.000 2.478 130 E HA -0.113 4.237 4.350 -0.000 0.000 0.198 130 E C 1.654 178.372 176.600 0.196 0.000 1.046 130 E CA 0.422 56.959 56.400 0.228 0.000 0.870 130 E CB 0.197 30.134 29.700 0.396 0.000 0.818 130 E HN 0.296 nan 8.360 nan 0.000 0.527 131 R N 0.189 120.820 120.500 0.219 0.000 2.062 131 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 131 R C 2.259 178.563 176.300 0.006 0.000 1.125 131 R CA 1.263 57.420 56.100 0.096 0.000 0.966 131 R CB -0.343 30.089 30.300 0.220 0.000 0.861 131 R HN 0.147 nan 8.270 nan 0.000 0.433 132 G N 0.146 108.971 108.800 0.041 0.000 2.432 132 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 132 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 132 G C 1.345 176.250 174.900 0.009 0.000 1.135 132 G CA 0.754 45.865 45.100 0.018 0.000 0.767 132 G HN 0.207 nan 8.290 nan 0.000 0.550 133 V N 1.246 121.172 119.914 0.019 0.000 2.283 133 V HA -0.105 4.015 4.120 -0.000 0.000 0.243 133 V C 2.786 178.915 176.094 0.059 0.000 1.039 133 V CA 1.434 63.747 62.300 0.022 0.000 1.016 133 V CB -0.426 31.391 31.823 -0.009 0.000 0.650 133 V HN 0.386 nan 8.190 nan 0.000 0.449 134 I N -0.141 120.478 120.570 0.081 0.000 2.118 134 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 134 I C 2.415 178.539 176.117 0.012 0.000 1.070 134 I CA 1.754 63.109 61.300 0.091 0.000 1.327 134 I CB -0.590 37.321 38.000 -0.149 0.000 1.034 134 I HN 0.246 nan 8.210 nan 0.000 0.405 135 L N 0.218 121.413 121.223 -0.045 0.000 2.270 135 L HA -0.288 4.053 4.340 -0.000 0.000 0.217 135 L C 2.558 179.417 176.870 -0.019 0.000 1.107 135 L CA 1.369 56.183 54.840 -0.044 0.000 0.772 135 L CB -0.508 41.524 42.059 -0.045 0.000 0.902 135 L HN 0.410 nan 8.230 nan 0.000 0.439 136 Q N 0.228 120.030 119.800 0.003 0.000 2.134 136 Q HA -0.098 4.242 4.340 -0.000 0.000 0.195 136 Q C 1.739 177.750 176.000 0.018 0.000 0.958 136 Q CA 1.052 56.859 55.803 0.007 0.000 0.840 136 Q CB 0.093 28.837 28.738 0.010 0.000 0.918 136 Q HN 0.385 nan 8.270 nan 0.000 0.467 137 E N -0.054 120.177 120.200 0.052 0.000 2.501 137 E HA -0.131 4.219 4.350 -0.000 0.000 0.203 137 E C 1.221 177.838 176.600 0.029 0.000 1.072 137 E CA 0.332 56.776 56.400 0.073 0.000 0.885 137 E CB 0.068 29.872 29.700 0.174 0.000 0.813 137 E HN 0.382 nan 8.360 nan 0.000 0.556 138 L N 0.090 121.312 121.223 -0.003 0.000 2.356 138 L HA -0.007 4.333 4.340 -0.000 0.000 0.193 138 L C 2.126 178.973 176.870 -0.037 0.000 1.087 138 L CA 0.147 54.962 54.840 -0.040 0.000 0.817 138 L CB -0.192 41.832 42.059 -0.059 0.000 1.035 138 L HN -0.098 nan 8.230 nan 0.000 0.482 139 K N 0.881 121.265 120.400 -0.026 0.000 2.228 139 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 139 K C 1.696 178.282 176.600 -0.022 0.000 1.045 139 K CA 1.473 57.746 56.287 -0.023 0.000 0.931 139 K CB -0.145 32.346 32.500 -0.015 0.000 0.727 139 K HN 0.515 nan 8.250 nan 0.000 0.458 140 E N -0.073 120.116 120.200 -0.017 0.000 2.038 140 E HA 0.082 4.432 4.350 -0.000 0.000 0.190 140 E C 2.031 178.614 176.600 -0.027 0.000 0.967 140 E CA 0.216 56.607 56.400 -0.015 0.000 0.816 140 E CB -0.113 29.586 29.700 -0.002 0.000 0.784 140 E HN 0.103 nan 8.360 nan 0.000 0.456 141 M N 1.358 120.940 119.600 -0.030 0.000 2.426 141 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 141 M C 1.288 177.540 176.300 -0.079 0.000 1.068 141 M CA 1.133 56.402 55.300 -0.052 0.000 1.066 141 M CB -0.314 32.249 32.600 -0.062 0.000 1.399 141 M HN 0.068 nan 8.290 nan 0.000 0.449 142 D N 0.500 120.856 120.400 -0.074 0.000 2.224 142 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 142 D C 1.132 177.383 176.300 -0.083 0.000 0.965 142 D CA 0.849 54.796 54.000 -0.089 0.000 0.852 142 D CB 0.112 40.872 40.800 -0.067 0.000 0.947 142 D HN 0.211 nan 8.370 nan 0.000 0.494 143 N N 0.453 119.117 118.700 -0.060 0.000 2.322 143 N HA -0.040 4.700 4.740 -0.000 0.000 0.216 143 N C -0.474 175.002 175.510 -0.056 0.000 1.144 143 N CA 0.211 53.230 53.050 -0.050 0.000 0.830 143 N CB 0.451 38.921 38.487 -0.027 0.000 1.034 143 N HN 0.172 nan 8.380 nan 0.000 0.484 144 D N 1.520 121.872 120.400 -0.079 0.000 2.622 144 D HA 0.098 4.738 4.640 -0.000 0.000 0.262 144 D C 1.450 177.666 176.300 -0.141 0.000 1.189 144 D CA -0.358 53.596 54.000 -0.078 0.000 0.985 144 D CB 0.373 41.133 40.800 -0.066 0.000 0.994 144 D HN -0.168 nan 8.370 nan 0.000 0.513 145 M N 0.348 119.821 119.600 -0.212 0.000 2.190 145 M HA -0.239 4.241 4.480 -0.000 0.000 0.252 145 M C 1.905 177.945 176.300 -0.434 0.000 1.076 145 M CA 1.608 56.630 55.300 -0.464 0.000 1.079 145 M CB -1.915 30.114 32.600 -0.951 0.000 1.303 145 M HN 0.221 nan 8.290 nan 0.000 0.412 146 T N 1.141 115.561 114.554 -0.223 0.000 2.649 146 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 146 T C 1.706 176.384 174.700 -0.036 0.000 1.036 146 T CA 1.855 63.948 62.100 -0.011 0.000 1.157 146 T CB -0.400 68.497 68.868 0.048 0.000 0.861 146 T HN 0.377 nan 8.240 nan 0.000 0.445 147 N N 0.515 119.163 118.700 -0.087 0.000 2.290 147 N HA 0.030 4.770 4.740 -0.000 0.000 0.179 147 N C 2.036 177.469 175.510 -0.128 0.000 1.016 147 N CA 0.567 53.566 53.050 -0.085 0.000 0.871 147 N CB -0.438 37.976 38.487 -0.121 0.000 0.987 147 N HN 0.225 nan 8.380 nan 0.000 0.431 148 V N 1.343 121.131 119.914 -0.211 0.000 2.469 148 V HA -0.210 3.910 4.120 -0.000 0.000 0.251 148 V C 2.180 178.022 176.094 -0.420 0.000 1.064 148 V CA 1.684 63.762 62.300 -0.370 0.000 1.066 148 V CB -0.841 30.779 31.823 -0.339 0.000 0.667 148 V HN 0.336 nan 8.190 nan 0.000 0.461 149 T N -0.507 113.949 114.554 -0.164 0.000 2.706 149 T HA -0.068 4.282 4.350 -0.000 0.000 0.255 149 T C 1.657 176.373 174.700 0.027 0.000 1.048 149 T CA 1.312 63.406 62.100 -0.010 0.000 1.153 149 T CB -0.389 68.517 68.868 0.065 0.000 0.865 149 T HN 0.327 nan 8.240 nan 0.000 0.414 150 F N 2.039 121.933 119.950 -0.093 0.000 2.225 150 F HA -0.175 4.352 4.527 -0.000 0.000 0.302 150 F C 2.308 178.155 175.800 0.078 0.000 1.068 150 F CA 1.130 59.104 58.000 -0.043 0.000 1.327 150 F CB -0.285 38.642 39.000 -0.122 0.000 1.043 150 F HN 0.185 nan 8.300 nan 0.000 0.506 151 D N -1.153 119.330 120.400 0.138 0.000 2.091 151 D HA -0.184 4.456 4.640 -0.000 0.000 0.199 151 D C 2.318 178.742 176.300 0.207 0.000 0.980 151 D CA 1.270 55.321 54.000 0.085 0.000 0.831 151 D CB -0.648 40.094 40.800 -0.098 0.000 0.987 151 D HN 0.340 nan 8.370 nan 0.000 0.460 152 Y N 0.614 120.947 120.300 0.055 0.000 2.151 152 Y HA -0.243 4.307 4.550 0.000 0.000 0.284 152 Y C 2.506 178.419 175.900 0.022 0.000 1.166 152 Y CA -0.037 58.077 58.100 0.024 0.000 1.163 152 Y CB -0.104 38.352 38.460 -0.008 0.000 0.974 152 Y HN -0.021 nan 8.280 nan 0.000 0.511 153 L N 0.091 121.421 121.223 0.178 0.000 1.990 153 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 153 L C 2.015 178.920 176.870 0.059 0.000 1.072 153 L CA 2.071 56.929 54.840 0.029 0.000 0.755 153 L CB -0.942 41.041 42.059 -0.127 0.000 0.889 153 L HN 0.151 nan 8.230 nan 0.000 0.432 154 H N -0.419 118.736 119.070 0.141 0.000 2.290 154 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 154 H C 2.163 177.613 175.328 0.202 0.000 1.087 154 H CA 1.859 58.069 56.048 0.270 0.000 1.291 154 H CB -0.597 29.318 29.762 0.255 0.000 1.369 154 H HN 0.510 nan 8.280 nan 0.000 0.492 155 A N -0.951 122.037 122.820 0.280 0.000 2.148 155 A HA -0.220 4.100 4.320 -0.000 0.000 0.222 155 A C 2.216 179.841 177.584 0.069 0.000 1.161 155 A CA 2.310 54.451 52.037 0.172 0.000 0.662 155 A CB -0.531 18.585 19.000 0.193 0.000 0.799 155 A HN 0.517 nan 8.150 nan 0.000 0.466 156 T N -3.521 111.037 114.554 0.006 0.000 2.992 156 T HA 0.441 4.791 4.350 -0.000 0.000 0.255 156 T C 1.715 176.271 174.700 -0.240 0.000 0.938 156 T CA 1.061 63.100 62.100 -0.102 0.000 0.895 156 T CB -0.257 68.539 68.868 -0.121 0.000 1.221 156 T HN 0.457 nan 8.240 nan 0.000 0.512 157 A N 0.366 123.010 122.820 -0.294 0.000 1.873 157 A HA 0.240 4.560 4.320 -0.000 0.000 0.215 157 A C 1.395 178.436 177.584 -0.904 0.000 1.186 157 A CA 1.165 52.766 52.037 -0.727 0.000 0.616 157 A CB -0.656 17.968 19.000 -0.627 0.000 0.823 157 A HN 0.554 nan 8.150 nan 0.000 0.442 158 F N 0.619 120.450 119.950 -0.198 0.000 2.695 158 F HA 0.152 4.679 4.527 -0.000 0.000 0.303 158 F C 0.910 176.668 175.800 -0.070 0.000 1.091 158 F CA -0.064 57.882 58.000 -0.090 0.000 1.300 158 F CB -0.196 38.824 39.000 0.032 0.000 1.071 158 F HN 0.374 nan 8.300 nan 0.000 0.578 159 Q N 0.573 120.390 119.800 0.028 0.000 3.049 159 Q HA -0.088 4.252 4.340 -0.000 0.000 0.398 159 Q C 1.284 177.300 176.000 0.026 0.000 1.264 159 Q CA 0.950 56.758 55.803 0.009 0.000 1.025 159 Q CB -0.217 28.482 28.738 -0.066 0.000 1.263 159 Q HN 0.540 nan 8.270 nan 0.000 0.552 160 G N 1.471 110.287 108.800 0.027 0.000 2.377 160 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.250 160 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.250 160 G C 0.415 175.338 174.900 0.039 0.000 1.039 160 G CA 0.883 45.998 45.100 0.025 0.000 0.625 160 G HN 1.383 nan 8.290 nan 0.000 0.526 161 T N -2.054 112.539 114.554 0.064 0.000 2.833 161 T HA 0.750 5.100 4.350 -0.000 0.000 0.292 161 T C 1.733 176.449 174.700 0.027 0.000 1.031 161 T CA 0.663 62.795 62.100 0.054 0.000 0.937 161 T CB 1.279 70.196 68.868 0.082 0.000 1.256 161 T HN 1.308 nan 8.240 nan 0.000 0.551 162 A N -0.559 122.254 122.820 -0.011 0.000 1.975 162 A HA 0.254 4.574 4.320 -0.000 0.000 0.215 162 A C 2.317 179.850 177.584 -0.084 0.000 1.170 162 A CA 0.354 52.367 52.037 -0.041 0.000 0.656 162 A CB -1.016 17.948 19.000 -0.059 0.000 0.821 162 A HN 0.782 nan 8.150 nan 0.000 0.449 163 L N -0.411 120.725 121.223 -0.146 0.000 2.131 163 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 163 L C 2.351 179.195 176.870 -0.044 0.000 1.092 163 L CA 0.907 55.595 54.840 -0.254 0.000 0.759 163 L CB -0.233 41.454 42.059 -0.619 0.000 0.903 163 L HN 0.409 nan 8.230 nan 0.000 0.435 164 A N 0.085 122.951 122.820 0.076 0.000 2.233 164 A HA 0.058 4.378 4.320 -0.000 0.000 0.230 164 A C 0.573 178.212 177.584 0.092 0.000 1.347 164 A CA 0.205 52.342 52.037 0.167 0.000 1.087 164 A CB -0.574 18.526 19.000 0.167 0.000 0.871 164 A HN 0.290 nan 8.150 nan 0.000 0.519 165 R N -0.205 120.312 120.500 0.029 0.000 2.778 165 R HA 0.443 4.783 4.340 -0.000 0.000 0.277 165 R C -0.156 176.114 176.300 -0.050 0.000 0.977 165 R CA -0.284 55.812 56.100 -0.006 0.000 0.950 165 R CB 1.375 31.660 30.300 -0.024 0.000 1.165 165 R HN 0.394 nan 8.270 nan 0.000 0.474 166 T N -1.549 112.966 114.554 -0.064 0.000 2.918 166 T HA 0.069 4.419 4.350 -0.000 0.000 0.302 166 T C 1.402 176.009 174.700 -0.156 0.000 1.045 166 T CA -0.757 61.271 62.100 -0.120 0.000 1.114 166 T CB 1.057 69.848 68.868 -0.127 0.000 0.965 166 T HN 0.221 nan 8.240 nan 0.000 0.540 167 V N 1.969 121.762 119.914 -0.201 0.000 2.453 167 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 167 V C 2.382 178.265 176.094 -0.352 0.000 1.048 167 V CA 1.592 63.767 62.300 -0.209 0.000 1.049 167 V CB -0.853 30.867 31.823 -0.172 0.000 0.672 167 V HN 0.868 nan 8.190 nan 0.000 0.457 168 E N 0.591 120.478 120.200 -0.522 0.000 2.478 168 E HA 0.251 4.601 4.350 -0.000 0.000 0.198 168 E C 1.131 177.509 176.600 -0.369 0.000 1.046 168 E CA 0.633 56.582 56.400 -0.752 0.000 0.870 168 E CB -0.489 28.778 29.700 -0.723 0.000 0.818 168 E HN 0.617 nan 8.360 nan 0.000 0.527 169 G N 0.232 108.890 108.800 -0.237 0.000 2.856 169 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.674 169 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.674 169 G C 0.148 174.976 174.900 -0.120 0.000 1.519 169 G CA -0.331 44.684 45.100 -0.140 0.000 0.940 169 G HN 0.118 nan 8.290 nan 0.000 0.564 170 T N 0.404 114.913 114.554 -0.075 0.000 2.791 170 T HA 0.326 4.676 4.350 -0.000 0.000 0.323 170 T C 1.925 176.581 174.700 -0.073 0.000 1.082 170 T CA 0.773 62.837 62.100 -0.060 0.000 1.084 170 T CB 0.830 69.679 68.868 -0.031 0.000 0.992 170 T HN 0.822 nan 8.240 nan 0.000 0.547 171 T N 0.779 115.293 114.554 -0.067 0.000 2.857 171 T HA -0.064 4.286 4.350 -0.000 0.000 0.266 171 T C 2.024 176.664 174.700 -0.100 0.000 1.048 171 T CA 0.791 62.844 62.100 -0.080 0.000 1.139 171 T CB -0.090 68.740 68.868 -0.062 0.000 0.874 171 T HN 0.460 nan 8.240 nan 0.000 0.455 172 E N 1.417 121.568 120.200 -0.082 0.000 2.047 172 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 172 E C 2.178 178.706 176.600 -0.120 0.000 0.987 172 E CA 1.054 57.387 56.400 -0.112 0.000 0.799 172 E CB -0.459 29.231 29.700 -0.017 0.000 0.752 172 E HN 0.419 nan 8.360 nan 0.000 0.449 173 N N 1.065 119.745 118.700 -0.032 0.000 2.043 173 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 173 N C 1.986 177.507 175.510 0.018 0.000 1.037 173 N CA 0.944 54.006 53.050 0.019 0.000 0.851 173 N CB -0.442 38.056 38.487 0.018 0.000 1.027 173 N HN 0.120 nan 8.380 nan 0.000 0.422 174 I N 0.480 121.024 120.570 -0.043 0.000 2.700 174 I HA -0.209 3.961 4.170 -0.000 0.000 0.261 174 I C 1.724 177.815 176.117 -0.044 0.000 1.219 174 I CA 1.046 62.299 61.300 -0.078 0.000 1.463 174 I CB 0.014 37.896 38.000 -0.197 0.000 1.092 174 I HN 0.165 nan 8.210 nan 0.000 0.452 175 K N -0.810 119.517 120.400 -0.121 0.000 2.314 175 K HA -0.007 4.313 4.320 -0.000 0.000 0.198 175 K C 1.304 177.819 176.600 -0.143 0.000 1.045 175 K CA 0.629 56.801 56.287 -0.193 0.000 0.988 175 K CB 0.252 32.522 32.500 -0.384 0.000 0.783 175 K HN 0.356 nan 8.250 nan 0.000 0.484 176 H N -0.551 118.567 119.070 0.081 0.000 3.046 176 H HA 0.197 4.753 4.556 0.000 0.000 0.262 176 H C 0.351 175.730 175.328 0.084 0.000 1.044 176 H CA -0.301 55.790 56.048 0.072 0.000 1.209 176 H CB 0.291 30.080 29.762 0.046 0.000 1.507 176 H HN -0.022 nan 8.280 nan 0.000 0.507 177 L N 1.888 123.248 121.223 0.229 0.000 2.554 177 L HA -0.046 4.294 4.340 -0.000 0.000 0.293 177 L C 0.362 177.285 176.870 0.088 0.000 1.252 177 L CA 1.015 55.955 54.840 0.167 0.000 0.862 177 L CB 0.334 42.539 42.059 0.242 0.000 1.113 177 L HN 0.102 nan 8.230 nan 0.000 0.510 178 T N 2.098 116.661 114.554 0.015 0.000 2.924 178 T HA 0.231 4.581 4.350 -0.000 0.000 0.291 178 T C 0.843 175.491 174.700 -0.086 0.000 1.045 178 T CA -0.720 61.364 62.100 -0.028 0.000 1.015 178 T CB 2.168 71.033 68.868 -0.005 0.000 1.103 178 T HN 0.576 nan 8.240 nan 0.000 0.496 179 R N 1.104 121.546 120.500 -0.097 0.000 2.159 179 R HA -0.259 4.081 4.340 -0.000 0.000 0.252 179 R C 2.260 178.512 176.300 -0.081 0.000 1.144 179 R CA 2.320 58.354 56.100 -0.109 0.000 0.961 179 R CB -0.759 29.495 30.300 -0.077 0.000 0.877 179 R HN 0.764 nan 8.270 nan 0.000 0.444 180 A N 1.342 124.131 122.820 -0.051 0.000 1.852 180 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 180 A C 1.708 179.277 177.584 -0.026 0.000 1.215 180 A CA 2.413 54.430 52.037 -0.034 0.000 0.641 180 A CB -1.145 17.842 19.000 -0.021 0.000 0.838 180 A HN 0.598 nan 8.150 nan 0.000 0.450 181 D N 0.024 120.414 120.400 -0.016 0.000 2.149 181 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 181 D C 1.807 178.114 176.300 0.012 0.000 1.001 181 D CA 1.285 55.290 54.000 0.009 0.000 0.849 181 D CB -0.237 40.577 40.800 0.023 0.000 0.939 181 D HN 0.293 nan 8.370 nan 0.000 0.449 182 L N 0.597 121.793 121.223 -0.045 0.000 2.017 182 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 182 L C 2.517 179.381 176.870 -0.009 0.000 1.073 182 L CA 1.528 56.333 54.840 -0.059 0.000 0.745 182 L CB -1.297 40.655 42.059 -0.177 0.000 0.894 182 L HN 0.082 nan 8.230 nan 0.000 0.432 183 A N -0.097 122.701 122.820 -0.037 0.000 1.852 183 A HA -0.341 3.979 4.320 -0.000 0.000 0.217 183 A C 2.610 180.178 177.584 -0.027 0.000 1.215 183 A CA 2.753 54.768 52.037 -0.036 0.000 0.641 183 A CB -1.236 17.740 19.000 -0.040 0.000 0.838 183 A HN 0.440 nan 8.150 nan 0.000 0.450 184 S N -1.840 113.851 115.700 -0.015 0.000 2.390 184 S HA -0.328 4.142 4.470 -0.000 0.000 0.234 184 S C 1.850 176.429 174.600 -0.035 0.000 1.063 184 S CA 2.387 60.572 58.200 -0.026 0.000 1.108 184 S CB -0.755 62.445 63.200 0.000 0.000 0.975 184 S HN 0.686 nan 8.310 nan 0.000 0.442 185 Y N 1.979 122.237 120.300 -0.071 0.000 2.069 185 Y HA -0.220 4.330 4.550 -0.000 0.000 0.278 185 Y C 1.995 177.765 175.900 -0.215 0.000 1.175 185 Y CA 2.257 60.337 58.100 -0.032 0.000 1.134 185 Y CB -0.602 37.822 38.460 -0.060 0.000 0.965 185 Y HN 0.393 nan 8.280 nan 0.000 0.498 186 I N -0.240 120.189 120.570 -0.236 0.000 2.142 186 I HA -0.332 3.838 4.170 -0.000 0.000 0.240 186 I C 2.223 178.170 176.117 -0.283 0.000 1.078 186 I CA 1.715 62.745 61.300 -0.449 0.000 1.343 186 I CB -0.666 37.247 38.000 -0.145 0.000 1.046 186 I HN 0.255 nan 8.210 nan 0.000 0.405 187 D N 0.970 121.272 120.400 -0.163 0.000 2.087 187 D HA -0.152 4.488 4.640 -0.000 0.000 0.192 187 D C 2.224 178.419 176.300 -0.175 0.000 0.993 187 D CA 2.338 56.267 54.000 -0.118 0.000 0.828 187 D CB -0.285 40.462 40.800 -0.088 0.000 0.968 187 D HN 0.371 nan 8.370 nan 0.000 0.448 188 T N -0.002 114.390 114.554 -0.270 0.000 2.867 188 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 188 T C 1.620 175.966 174.700 -0.590 0.000 1.057 188 T CA 1.028 62.882 62.100 -0.411 0.000 1.136 188 T CB -0.037 68.529 68.868 -0.503 0.000 0.874 188 T HN 0.284 nan 8.240 nan 0.000 0.466 189 H N -0.429 118.400 119.070 -0.401 0.000 2.460 189 H HA 0.285 4.841 4.556 0.000 0.000 0.297 189 H C 0.434 175.685 175.328 -0.128 0.000 1.023 189 H CA -0.097 55.693 56.048 -0.430 0.000 1.321 189 H CB -0.081 29.168 29.762 -0.855 0.000 1.455 189 H HN 0.383 nan 8.280 nan 0.000 0.539 190 F N 2.973 122.868 119.950 -0.092 0.000 2.679 190 F HA 0.150 4.677 4.527 0.000 0.000 0.351 190 F C 0.214 176.004 175.800 -0.016 0.000 1.279 190 F CA -0.128 57.853 58.000 -0.031 0.000 1.227 190 F CB -0.163 38.833 39.000 -0.006 0.000 1.623 190 F HN -0.238 nan 8.300 nan 0.000 0.666 191 K N 0.925 121.420 120.400 0.157 0.000 2.345 191 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 191 K C 0.687 177.334 176.600 0.078 0.000 0.934 191 K CA -0.541 55.799 56.287 0.090 0.000 0.801 191 K CB 1.976 34.495 32.500 0.031 0.000 1.137 191 K HN 0.373 nan 8.250 nan 0.000 0.424 192 A N 5.052 127.923 122.820 0.084 0.000 1.969 192 A HA -0.186 4.134 4.320 -0.000 0.000 0.223 192 A C -0.448 177.155 177.584 0.032 0.000 1.218 192 A CA 1.904 53.978 52.037 0.062 0.000 0.667 192 A CB -1.337 17.708 19.000 0.075 0.000 0.826 192 A HN 0.650 nan 8.150 nan 0.000 0.472 193 P HA -0.097 nan 4.420 nan 0.000 0.230 193 P C 0.827 178.146 177.300 0.032 0.000 1.158 193 P CA 1.061 64.176 63.100 0.026 0.000 0.769 193 P CB -0.090 31.625 31.700 0.023 0.000 0.807 194 R N -1.566 118.957 120.500 0.038 0.000 2.432 194 R HA 0.367 4.707 4.340 -0.000 0.000 0.260 194 R C 0.931 177.267 176.300 0.059 0.000 0.935 194 R CA -0.019 56.110 56.100 0.048 0.000 1.080 194 R CB 0.147 30.470 30.300 0.037 0.000 1.155 194 R HN 0.238 nan 8.270 nan 0.000 0.531 195 M N 0.405 120.030 119.600 0.041 0.000 2.598 195 M HA 0.429 4.909 4.480 -0.000 0.000 0.317 195 M C -0.907 175.401 176.300 0.013 0.000 1.179 195 M CA -1.026 54.291 55.300 0.029 0.000 0.936 195 M CB 2.760 35.358 32.600 -0.004 0.000 1.713 195 M HN -0.281 nan 8.290 nan 0.000 0.460 196 V N 2.810 122.755 119.914 0.051 0.000 2.577 196 V HA 0.390 4.510 4.120 -0.000 0.000 0.303 196 V C -1.129 175.001 176.094 0.061 0.000 1.042 196 V CA -0.765 61.573 62.300 0.064 0.000 0.872 196 V CB 2.151 34.060 31.823 0.143 0.000 0.998 196 V HN 0.615 nan 8.190 nan 0.000 0.423 197 L N 5.003 126.202 121.223 -0.039 0.000 2.255 197 L HA 0.844 5.184 4.340 -0.000 0.000 0.289 197 L C 0.258 177.173 176.870 0.075 0.000 1.046 197 L CA 0.162 54.971 54.840 -0.052 0.000 0.816 197 L CB 0.629 42.557 42.059 -0.217 0.000 1.197 197 L HN 0.833 nan 8.230 nan 0.000 0.427 198 A N 4.106 127.047 122.820 0.202 0.000 2.380 198 A HA 1.038 5.358 4.320 -0.000 0.000 0.315 198 A C -0.972 176.749 177.584 0.229 0.000 1.101 198 A CA 0.060 52.237 52.037 0.234 0.000 0.771 198 A CB 1.674 20.868 19.000 0.324 0.000 1.287 198 A HN 1.182 nan 8.150 nan 0.000 0.436 199 A N -0.478 122.440 122.820 0.164 0.000 2.597 199 A HA 0.921 5.241 4.320 -0.000 0.000 0.292 199 A C -0.753 176.891 177.584 0.100 0.000 1.057 199 A CA 0.098 52.219 52.037 0.139 0.000 0.674 199 A CB 0.588 19.647 19.000 0.098 0.000 1.278 199 A HN 2.664 nan 8.150 nan 0.000 0.416 200 A N -0.411 122.462 122.820 0.088 0.000 2.572 200 A HA 1.096 5.416 4.320 -0.000 0.000 0.295 200 A C 0.201 177.817 177.584 0.054 0.000 1.072 200 A CA 0.283 52.357 52.037 0.061 0.000 0.691 200 A CB 1.124 20.153 19.000 0.048 0.000 1.291 200 A HN 2.936 nan 8.150 nan 0.000 0.404 201 G N -0.520 108.305 108.800 0.041 0.000 2.291 201 G HA2 0.486 4.446 3.960 -0.000 0.000 0.249 201 G HA3 0.486 4.446 3.960 -0.000 0.000 0.249 201 G C 0.254 175.170 174.900 0.027 0.000 1.340 201 G CA 0.082 45.202 45.100 0.033 0.000 1.017 201 G HN 1.844 nan 8.290 nan 0.000 0.470 202 G N 0.398 109.210 108.800 0.021 0.000 3.717 202 G HA2 0.537 4.497 3.960 -0.000 0.000 0.258 202 G HA3 0.537 4.497 3.960 -0.000 0.000 0.258 202 G C 0.075 174.987 174.900 0.020 0.000 1.088 202 G CA -0.021 45.090 45.100 0.018 0.000 1.737 202 G HN 0.616 nan 8.290 nan 0.000 0.648 203 I N 0.007 120.594 120.570 0.028 0.000 2.603 203 I HA 0.343 4.513 4.170 -0.000 0.000 0.300 203 I C 0.289 176.432 176.117 0.043 0.000 1.017 203 I CA -0.880 60.438 61.300 0.030 0.000 1.098 203 I CB 2.258 40.277 38.000 0.033 0.000 1.279 203 I HN 0.138 nan 8.210 nan 0.000 0.437 204 S N 2.256 117.979 115.700 0.038 0.000 2.562 204 S HA 0.157 4.627 4.470 -0.000 0.000 0.275 204 S C 0.912 175.555 174.600 0.073 0.000 1.281 204 S CA -0.084 58.148 58.200 0.053 0.000 1.045 204 S CB 0.593 63.814 63.200 0.035 0.000 0.962 204 S HN 0.654 nan 8.310 nan 0.000 0.503 205 H N 4.115 123.189 119.070 0.007 0.000 2.270 205 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 205 H C 1.612 176.946 175.328 0.011 0.000 1.077 205 H CA 2.558 58.610 56.048 0.007 0.000 1.294 205 H CB -0.077 29.686 29.762 0.003 0.000 1.371 205 H HN 0.649 nan 8.280 nan 0.000 0.491 206 K N 0.699 121.102 120.400 0.004 0.000 1.980 206 K HA -0.191 4.129 4.320 -0.000 0.000 0.223 206 K C 2.174 178.734 176.600 -0.067 0.000 1.052 206 K CA 1.976 58.237 56.287 -0.043 0.000 0.974 206 K CB -0.404 32.103 32.500 0.011 0.000 0.734 206 K HN 0.401 nan 8.250 nan 0.000 0.447 207 E N 0.097 120.282 120.200 -0.025 0.000 2.271 207 E HA -0.286 4.064 4.350 -0.000 0.000 0.209 207 E C 1.837 178.418 176.600 -0.032 0.000 1.046 207 E CA 1.476 57.866 56.400 -0.018 0.000 0.840 207 E CB -0.231 29.468 29.700 -0.002 0.000 0.738 207 E HN 0.143 nan 8.360 nan 0.000 0.470 208 L N 0.195 121.374 121.223 -0.073 0.000 2.022 208 L HA -0.083 4.257 4.340 -0.000 0.000 0.204 208 L C 2.361 179.177 176.870 -0.091 0.000 1.076 208 L CA 1.443 56.236 54.840 -0.079 0.000 0.749 208 L CB -1.023 40.971 42.059 -0.110 0.000 0.903 208 L HN 0.018 nan 8.230 nan 0.000 0.439 209 V N 0.551 120.350 119.914 -0.190 0.000 2.278 209 V HA -0.376 3.744 4.120 -0.000 0.000 0.251 209 V C 2.272 178.343 176.094 -0.038 0.000 1.062 209 V CA 2.589 64.807 62.300 -0.138 0.000 1.038 209 V CB -0.698 31.009 31.823 -0.194 0.000 0.646 209 V HN 0.647 nan 8.190 nan 0.000 0.447 210 D N 0.329 120.711 120.400 -0.031 0.000 2.157 210 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 210 D C 2.211 178.541 176.300 0.051 0.000 1.004 210 D CA 2.083 56.088 54.000 0.007 0.000 0.854 210 D CB -0.419 40.383 40.800 0.005 0.000 0.936 210 D HN 0.638 nan 8.370 nan 0.000 0.446 211 A N 1.206 124.069 122.820 0.071 0.000 1.902 211 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 211 A C 2.383 180.111 177.584 0.240 0.000 1.181 211 A CA 2.396 54.526 52.037 0.155 0.000 0.623 211 A CB -0.752 18.317 19.000 0.116 0.000 0.818 211 A HN 0.261 nan 8.150 nan 0.000 0.443 212 A N 0.164 123.098 122.820 0.190 0.000 1.849 212 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 212 A C 2.170 179.902 177.584 0.247 0.000 1.202 212 A CA 1.808 54.011 52.037 0.277 0.000 0.629 212 A CB -0.668 18.381 19.000 0.082 0.000 0.834 212 A HN 0.469 nan 8.150 nan 0.000 0.447 213 R N -0.574 119.998 120.500 0.120 0.000 2.153 213 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 213 R C 2.258 178.589 176.300 0.052 0.000 1.158 213 R CA 2.023 58.166 56.100 0.072 0.000 0.975 213 R CB -0.661 29.657 30.300 0.031 0.000 0.871 213 R HN 0.847 nan 8.270 nan 0.000 0.450 214 Q N -0.784 119.045 119.800 0.049 0.000 2.212 214 Q HA -0.092 4.248 4.340 -0.000 0.000 0.199 214 Q C 0.998 176.843 176.000 -0.259 0.000 0.950 214 Q CA 1.084 56.828 55.803 -0.099 0.000 0.863 214 Q CB 0.277 28.933 28.738 -0.138 0.000 0.944 214 Q HN 0.525 nan 8.270 nan 0.000 0.465 215 H N -2.422 116.640 119.070 -0.013 0.000 2.681 215 H HA 0.143 4.699 4.556 0.000 0.000 0.268 215 H C -0.081 175.086 175.328 -0.269 0.000 0.967 215 H CA 0.218 56.170 56.048 -0.161 0.000 1.233 215 H CB 0.553 30.159 29.762 -0.260 0.000 1.445 215 H HN 0.076 nan 8.280 nan 0.000 0.494 216 F N 1.837 121.841 119.950 0.090 0.000 2.898 216 F HA 0.162 4.689 4.527 -0.000 0.000 0.290 216 F C 1.303 177.111 175.800 0.013 0.000 1.195 216 F CA -0.469 57.557 58.000 0.044 0.000 1.387 216 F CB -0.093 38.928 39.000 0.036 0.000 0.976 216 F HN 0.116 nan 8.300 nan 0.000 0.510 217 S N -0.099 115.655 115.700 0.090 0.000 2.071 217 S HA 0.403 4.873 4.470 -0.000 0.000 0.187 217 S C 1.486 176.107 174.600 0.034 0.000 1.376 217 S CA 0.106 58.332 58.200 0.043 0.000 1.398 217 S CB -0.786 62.410 63.200 -0.008 0.000 0.641 217 S HN 0.664 nan 8.310 nan 0.000 0.392 218 G N 0.092 108.894 108.800 0.004 0.000 2.353 218 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.294 218 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.294 218 G C -0.108 174.784 174.900 -0.015 0.000 1.077 218 G CA -0.081 45.023 45.100 0.008 0.000 1.098 218 G HN 0.969 nan 8.290 nan 0.000 0.511 219 V N 0.683 120.552 119.914 -0.075 0.000 2.999 219 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 219 V C 1.353 177.300 176.094 -0.244 0.000 1.084 219 V CA 0.512 62.726 62.300 -0.143 0.000 1.155 219 V CB 1.318 33.028 31.823 -0.189 0.000 0.975 219 V HN 1.220 nan 8.190 nan 0.000 0.490 220 S N 1.985 117.563 115.700 -0.204 0.000 2.654 220 S HA 0.651 5.121 4.470 -0.000 0.000 0.283 220 S C 0.041 174.470 174.600 -0.285 0.000 1.180 220 S CA -0.559 57.557 58.200 -0.141 0.000 1.021 220 S CB 1.312 64.522 63.200 0.016 0.000 1.018 220 S HN 0.370 nan 8.310 nan 0.000 0.532 221 F N 0.865 120.838 119.950 0.038 0.000 2.389 221 F HA 0.197 4.724 4.527 0.000 0.000 0.275 221 F C 1.747 177.591 175.800 0.073 0.000 1.009 221 F CA 0.316 58.343 58.000 0.045 0.000 1.187 221 F CB -1.149 37.872 39.000 0.036 0.000 1.139 221 F HN 0.656 nan 8.300 nan 0.000 0.613 222 T N -0.569 114.186 114.554 0.335 0.000 2.898 222 T HA 0.036 4.386 4.350 -0.000 0.000 0.301 222 T C 0.896 175.788 174.700 0.320 0.000 1.049 222 T CA -0.272 62.016 62.100 0.312 0.000 1.095 222 T CB 0.281 69.327 68.868 0.296 0.000 0.976 222 T HN 0.502 nan 8.240 nan 0.000 0.539 223 Y N 0.395 120.729 120.300 0.056 0.000 2.333 223 Y HA -0.032 4.518 4.550 0.000 0.000 0.290 223 Y C 2.218 178.140 175.900 0.038 0.000 1.144 223 Y CA 0.272 58.396 58.100 0.040 0.000 1.228 223 Y CB -0.470 38.010 38.460 0.033 0.000 0.985 223 Y HN 0.379 nan 8.280 nan 0.000 0.542 224 K N 1.382 121.521 120.400 -0.436 0.000 2.059 224 K HA -0.229 4.091 4.320 -0.000 0.000 0.212 224 K C 1.643 178.139 176.600 -0.173 0.000 1.050 224 K CA 2.191 58.205 56.287 -0.456 0.000 0.927 224 K CB -0.410 31.929 32.500 -0.268 0.000 0.714 224 K HN 0.626 nan 8.250 nan 0.000 0.447 225 E N 0.444 120.614 120.200 -0.051 0.000 2.268 225 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 225 E C 0.674 177.272 176.600 -0.004 0.000 0.995 225 E CA 0.840 57.235 56.400 -0.009 0.000 0.836 225 E CB 0.008 29.734 29.700 0.043 0.000 0.763 225 E HN 0.254 nan 8.360 nan 0.000 0.491 226 D N -0.162 120.240 120.400 0.002 0.000 2.336 226 D HA 0.139 4.779 4.640 -0.000 0.000 0.228 226 D C -0.656 175.646 176.300 0.003 0.000 1.120 226 D CA 0.069 54.078 54.000 0.016 0.000 0.839 226 D CB 0.489 41.315 40.800 0.043 0.000 0.932 226 D HN 0.071 nan 8.370 nan 0.000 0.509 227 A N 0.387 123.189 122.820 -0.030 0.000 2.304 227 A HA 0.511 4.831 4.320 -0.000 0.000 0.323 227 A C -0.356 177.221 177.584 -0.012 0.000 1.195 227 A CA -0.702 51.316 52.037 -0.031 0.000 0.826 227 A CB 1.379 20.326 19.000 -0.089 0.000 1.184 227 A HN 0.072 nan 8.150 nan 0.000 0.496 228 V N 5.468 125.392 119.914 0.015 0.000 2.339 228 V HA 0.385 4.505 4.120 -0.000 0.000 0.261 228 V C -1.904 174.222 176.094 0.053 0.000 1.058 228 V CA -1.918 60.406 62.300 0.040 0.000 0.897 228 V CB 0.618 32.476 31.823 0.058 0.000 1.052 228 V HN 0.802 nan 8.190 nan 0.000 0.480 229 P HA 0.095 nan 4.420 nan 0.000 0.256 229 P C 0.069 177.436 177.300 0.112 0.000 1.189 229 P CA 0.259 63.402 63.100 0.072 0.000 0.808 229 P CB 0.326 32.072 31.700 0.077 0.000 0.793 230 I N 3.872 124.491 120.570 0.082 0.000 2.588 230 I HA 0.031 4.201 4.170 -0.000 0.000 0.283 230 I C 1.174 177.337 176.117 0.077 0.000 1.119 230 I CA -0.417 60.933 61.300 0.083 0.000 1.419 230 I CB 0.461 38.498 38.000 0.063 0.000 1.394 230 I HN 0.214 nan 8.210 nan 0.000 0.562 231 L N 8.089 129.350 121.223 0.064 0.000 2.395 231 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 231 L C -1.732 175.146 176.870 0.015 0.000 1.133 231 L CA -1.641 53.212 54.840 0.022 0.000 0.812 231 L CB 0.381 42.404 42.059 -0.060 0.000 1.125 231 L HN 0.463 nan 8.230 nan 0.000 0.452 232 P HA 0.151 nan 4.420 nan 0.000 0.276 232 P C -0.698 176.609 177.300 0.012 0.000 1.235 232 P CA -0.394 62.716 63.100 0.016 0.000 0.772 232 P CB 0.684 32.394 31.700 0.017 0.000 0.871 233 R N 1.696 122.217 120.500 0.034 0.000 2.698 233 R HA 0.154 4.494 4.340 -0.000 0.000 0.266 233 R C -0.272 176.067 176.300 0.065 0.000 1.026 233 R CA 0.090 56.221 56.100 0.053 0.000 1.102 233 R CB 0.218 30.561 30.300 0.072 0.000 0.978 233 R HN 0.546 nan 8.270 nan 0.000 0.436 234 C N 3.418 122.776 119.300 0.096 0.000 2.264 234 C HA 0.271 4.731 4.460 -0.000 0.000 0.324 234 C C 0.520 175.681 174.990 0.285 0.000 1.267 234 C CA -0.707 58.404 59.018 0.154 0.000 1.618 234 C CB 0.408 28.191 27.740 0.071 0.000 2.278 234 C HN 0.741 nan 8.230 nan 0.000 0.499 235 R N 3.224 123.857 120.500 0.221 0.000 2.370 235 R HA 0.203 4.543 4.340 -0.000 0.000 0.309 235 R C -0.596 175.824 176.300 0.200 0.000 1.059 235 R CA -0.135 56.083 56.100 0.196 0.000 0.981 235 R CB 0.256 30.620 30.300 0.108 0.000 0.972 235 R HN 0.685 nan 8.270 nan 0.000 0.437 236 F N 3.236 123.223 119.950 0.061 0.000 2.418 236 F HA 0.220 4.747 4.527 -0.000 0.000 0.341 236 F C -0.491 175.268 175.800 -0.068 0.000 1.120 236 F CA 0.642 58.583 58.000 -0.098 0.000 1.232 236 F CB 1.349 40.280 39.000 -0.115 0.000 1.175 236 F HN 0.442 nan 8.300 nan 0.000 0.569 237 T N 4.398 118.541 114.554 -0.686 0.000 3.031 237 T HA 0.380 4.730 4.350 -0.000 0.000 0.305 237 T C -0.115 174.342 174.700 -0.404 0.000 0.985 237 T CA -0.555 61.345 62.100 -0.334 0.000 1.008 237 T CB 1.110 69.833 68.868 -0.242 0.000 1.005 237 T HN 0.934 nan 8.240 nan 0.000 0.444 238 G N 2.655 111.418 108.800 -0.062 0.000 2.299 238 G HA2 0.479 4.439 3.960 -0.000 0.000 0.256 238 G HA3 0.479 4.439 3.960 -0.000 0.000 0.256 238 G C 0.061 174.855 174.900 -0.176 0.000 1.259 238 G CA 0.068 45.198 45.100 0.050 0.000 0.943 238 G HN 1.052 nan 8.290 nan 0.000 0.479 239 S N 1.049 116.619 115.700 -0.218 0.000 2.660 239 S HA 0.633 5.103 4.470 -0.000 0.000 0.264 239 S C -1.038 173.424 174.600 -0.230 0.000 1.131 239 S CA -0.811 57.140 58.200 -0.414 0.000 0.846 239 S CB 1.591 64.607 63.200 -0.308 0.000 1.151 239 S HN 1.057 nan 8.310 nan 0.000 0.486 240 E N -0.090 119.972 120.200 -0.229 0.000 2.408 240 E HA 0.792 5.142 4.350 -0.000 0.000 0.275 240 E C -1.490 175.039 176.600 -0.118 0.000 0.935 240 E CA -1.176 55.170 56.400 -0.089 0.000 0.775 240 E CB 2.261 31.976 29.700 0.025 0.000 1.277 240 E HN 0.832 nan 8.360 nan 0.000 0.455 241 I N 1.058 121.563 120.570 -0.109 0.000 2.500 241 I HA 0.442 4.612 4.170 -0.000 0.000 0.286 241 I C -1.621 174.403 176.117 -0.154 0.000 1.063 241 I CA -0.732 60.468 61.300 -0.166 0.000 1.062 241 I CB 1.307 39.160 38.000 -0.246 0.000 1.223 241 I HN 0.559 nan 8.210 nan 0.000 0.435 242 R N 6.258 126.678 120.500 -0.132 0.000 2.360 242 R HA 0.699 5.039 4.340 -0.000 0.000 0.318 242 R C -0.749 175.492 176.300 -0.098 0.000 0.950 242 R CA -0.564 55.484 56.100 -0.086 0.000 0.837 242 R CB 1.974 32.250 30.300 -0.040 0.000 1.165 242 R HN 0.646 nan 8.270 nan 0.000 0.458 243 A N 3.898 126.675 122.820 -0.071 0.000 2.273 243 A HA 0.382 4.702 4.320 -0.000 0.000 0.320 243 A C -0.324 177.274 177.584 0.024 0.000 1.358 243 A CA -0.590 51.429 52.037 -0.030 0.000 0.910 243 A CB 0.384 19.406 19.000 0.037 0.000 1.159 243 A HN 0.711 nan 8.150 nan 0.000 0.526 244 R N 1.731 122.239 120.500 0.013 0.000 2.540 244 R HA 0.514 4.854 4.340 -0.000 0.000 0.287 244 R C -1.602 174.716 176.300 0.030 0.000 0.980 244 R CA -0.337 55.778 56.100 0.025 0.000 0.966 244 R CB 0.962 31.271 30.300 0.016 0.000 1.106 244 R HN 0.617 nan 8.270 nan 0.000 0.480 245 D N 2.423 122.845 120.400 0.037 0.000 2.362 245 D HA 0.047 4.687 4.640 -0.000 0.000 0.232 245 D C -0.729 175.594 176.300 0.038 0.000 1.329 245 D CA -0.321 53.700 54.000 0.035 0.000 0.944 245 D CB 0.865 41.689 40.800 0.039 0.000 1.471 245 D HN 0.572 nan 8.370 nan 0.000 0.533 246 D N 1.623 122.043 120.400 0.032 0.000 2.403 246 D HA -0.041 4.599 4.640 -0.000 0.000 0.227 246 D C 1.480 177.801 176.300 0.034 0.000 0.995 246 D CA 0.352 54.373 54.000 0.034 0.000 0.928 246 D CB 0.447 41.264 40.800 0.028 0.000 0.887 246 D HN 0.449 nan 8.370 nan 0.000 0.529 247 A N 0.042 122.882 122.820 0.032 0.000 2.218 247 A HA 0.123 4.443 4.320 -0.000 0.000 0.209 247 A C 1.087 178.692 177.584 0.035 0.000 1.168 247 A CA -0.080 51.975 52.037 0.030 0.000 0.804 247 A CB 0.099 19.113 19.000 0.024 0.000 0.834 247 A HN 0.126 nan 8.150 nan 0.000 0.482 248 L N 0.570 121.820 121.223 0.044 0.000 2.350 248 L HA 0.226 4.566 4.340 -0.000 0.000 0.275 248 L C -0.898 176.006 176.870 0.057 0.000 1.099 248 L CA -1.839 53.033 54.840 0.053 0.000 0.808 248 L CB 0.857 42.957 42.059 0.069 0.000 1.149 248 L HN 0.108 nan 8.230 nan 0.000 0.442 249 P HA -0.113 nan 4.420 nan 0.000 0.215 249 P C 0.236 177.572 177.300 0.060 0.000 1.153 249 P CA 1.314 64.441 63.100 0.045 0.000 0.853 249 P CB 0.214 31.928 31.700 0.022 0.000 0.788 250 V N -4.642 115.317 119.914 0.074 0.000 3.156 250 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 250 V C -1.226 174.939 176.094 0.117 0.000 1.208 250 V CA -1.173 61.176 62.300 0.083 0.000 1.063 250 V CB 1.347 33.184 31.823 0.023 0.000 1.098 250 V HN 0.158 nan 8.190 nan 0.000 0.452 251 A N -0.104 122.767 122.820 0.087 0.000 2.401 251 A HA 0.858 5.178 4.320 -0.000 0.000 0.310 251 A C -0.848 176.742 177.584 0.009 0.000 1.075 251 A CA -0.667 51.438 52.037 0.115 0.000 0.746 251 A CB 1.192 20.239 19.000 0.078 0.000 1.277 251 A HN 1.054 nan 8.150 nan 0.000 0.425 252 H N 0.544 119.594 119.070 -0.034 0.000 2.495 252 H HA 0.606 5.162 4.556 0.000 0.000 0.348 252 H C -1.069 174.125 175.328 -0.222 0.000 1.113 252 H CA -0.590 55.391 56.048 -0.113 0.000 1.195 252 H CB 1.977 31.813 29.762 0.123 0.000 1.521 252 H HN 0.413 nan 8.280 nan 0.000 0.509 253 V N 1.288 120.931 119.914 -0.452 0.000 2.962 253 V HA 0.701 4.821 4.120 -0.000 0.000 0.313 253 V C -0.477 175.385 176.094 -0.387 0.000 1.099 253 V CA -0.864 61.154 62.300 -0.470 0.000 0.971 253 V CB 1.912 33.269 31.823 -0.776 0.000 1.028 253 V HN 0.936 nan 8.190 nan 0.000 0.430 254 A N 3.385 126.065 122.820 -0.233 0.000 2.437 254 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 254 A C -1.675 175.750 177.584 -0.265 0.000 1.038 254 A CA -0.345 51.562 52.037 -0.216 0.000 0.708 254 A CB 1.474 20.345 19.000 -0.216 0.000 1.251 254 A HN 0.773 nan 8.150 nan 0.000 0.409 255 L N 1.858 122.783 121.223 -0.497 0.000 2.342 255 L HA 1.001 5.341 4.340 -0.000 0.000 0.271 255 L C -0.010 176.755 176.870 -0.174 0.000 1.008 255 L CA 0.257 54.848 54.840 -0.415 0.000 0.818 255 L CB 1.936 43.548 42.059 -0.744 0.000 1.296 255 L HN 1.463 nan 8.230 nan 0.000 0.427 256 A N 2.752 125.661 122.820 0.148 0.000 2.608 256 A HA 0.750 5.070 4.320 -0.000 0.000 0.292 256 A C -1.597 176.214 177.584 0.377 0.000 1.066 256 A CA -0.186 52.061 52.037 0.349 0.000 0.676 256 A CB 1.149 20.387 19.000 0.397 0.000 1.277 256 A HN 0.930 nan 8.150 nan 0.000 0.413 257 V N -1.415 118.656 119.914 0.262 0.000 3.103 257 V HA 0.717 4.837 4.120 -0.000 0.000 0.318 257 V C 0.197 176.051 176.094 -0.399 0.000 1.114 257 V CA -0.907 61.346 62.300 -0.080 0.000 1.020 257 V CB 1.540 33.327 31.823 -0.060 0.000 1.085 257 V HN 0.987 nan 8.190 nan 0.000 0.446 258 E N 0.953 120.562 120.200 -0.985 0.000 2.324 258 E HA 0.413 4.763 4.350 -0.000 0.000 0.271 258 E C 0.486 177.005 176.600 -0.136 0.000 1.028 258 E CA 0.139 56.092 56.400 -0.745 0.000 0.890 258 E CB 1.011 30.216 29.700 -0.825 0.000 1.004 258 E HN 1.058 nan 8.360 nan 0.000 0.431 259 G N 4.008 112.818 108.800 0.017 0.000 2.651 259 G HA2 0.107 4.067 3.960 -0.000 0.000 0.260 259 G HA3 0.107 4.067 3.960 -0.000 0.000 0.260 259 G C -1.605 173.325 174.900 0.051 0.000 1.216 259 G CA -0.787 44.315 45.100 0.003 0.000 0.913 259 G HN 0.526 nan 8.290 nan 0.000 0.535 260 P HA 0.166 nan 4.420 nan 0.000 0.228 260 P C 0.661 178.005 177.300 0.073 0.000 1.166 260 P CA 1.128 64.278 63.100 0.083 0.000 0.812 260 P CB 0.592 32.260 31.700 -0.053 0.000 0.857 261 G N -0.314 108.486 108.800 0.000 0.000 3.355 261 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 261 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 261 G C 0.101 175.056 174.900 0.092 0.000 1.097 261 G CA -0.397 44.727 45.100 0.039 0.000 0.881 261 G HN -0.007 nan 8.290 nan 0.000 0.550 262 W N 1.197 122.519 121.300 0.037 0.000 2.179 262 W HA -0.334 4.326 4.660 -0.000 0.000 0.354 262 W C 2.894 179.415 176.519 0.004 0.000 1.518 262 W CA 3.334 60.641 57.345 -0.063 0.000 1.572 262 W CB -0.672 28.666 29.460 -0.203 0.000 1.027 262 W HN 1.259 nan 8.180 nan 0.000 0.472 263 A N -0.418 122.586 122.820 0.307 0.000 1.873 263 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 263 A C 0.986 178.744 177.584 0.290 0.000 1.193 263 A CA 1.666 53.872 52.037 0.281 0.000 0.629 263 A CB -1.096 18.019 19.000 0.191 0.000 0.826 263 A HN 0.236 nan 8.150 nan 0.000 0.447 264 D N -0.033 120.495 120.400 0.213 0.000 2.752 264 D HA -0.002 4.638 4.640 -0.000 0.000 0.225 264 D C -1.707 174.705 176.300 0.187 0.000 1.104 264 D CA -0.395 53.706 54.000 0.169 0.000 0.832 264 D CB 0.711 41.586 40.800 0.125 0.000 1.161 264 D HN 0.103 nan 8.370 nan 0.000 0.505 265 P HA -0.020 nan 4.420 nan 0.000 0.237 265 P C 0.460 177.826 177.300 0.111 0.000 1.178 265 P CA 0.395 63.588 63.100 0.155 0.000 0.766 265 P CB 0.412 32.183 31.700 0.117 0.000 0.876 266 D N -1.130 119.310 120.400 0.066 0.000 2.234 266 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 266 D C 1.641 177.879 176.300 -0.103 0.000 0.962 266 D CA 0.581 54.574 54.000 -0.012 0.000 0.855 266 D CB -0.615 40.177 40.800 -0.014 0.000 0.951 266 D HN 0.076 nan 8.370 nan 0.000 0.500 267 N N 0.712 119.366 118.700 -0.077 0.000 2.192 267 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 267 N C 1.939 177.362 175.510 -0.144 0.000 1.013 267 N CA 0.577 53.521 53.050 -0.176 0.000 0.863 267 N CB 0.000 38.472 38.487 -0.025 0.000 0.990 267 N HN 0.129 nan 8.380 nan 0.000 0.430 268 V N 0.853 120.780 119.914 0.023 0.000 2.237 268 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 268 V C 2.568 178.671 176.094 0.016 0.000 1.046 268 V CA 1.455 63.788 62.300 0.055 0.000 1.007 268 V CB -0.952 30.939 31.823 0.113 0.000 0.638 268 V HN 0.022 nan 8.190 nan 0.000 0.445 269 V N 0.012 119.921 119.914 -0.009 0.000 2.231 269 V HA -0.332 3.788 4.120 -0.000 0.000 0.250 269 V C 2.450 178.511 176.094 -0.055 0.000 1.058 269 V CA 2.365 64.652 62.300 -0.021 0.000 1.022 269 V CB -0.793 31.008 31.823 -0.037 0.000 0.640 269 V HN 0.435 nan 8.190 nan 0.000 0.445 270 L N -0.779 120.341 121.223 -0.171 0.000 2.021 270 L HA -0.305 4.035 4.340 -0.000 0.000 0.215 270 L C 2.547 179.422 176.870 0.008 0.000 1.074 270 L CA 2.350 57.067 54.840 -0.204 0.000 0.760 270 L CB -0.776 41.001 42.059 -0.470 0.000 0.889 270 L HN 0.478 nan 8.230 nan 0.000 0.433 271 H N -1.833 117.272 119.070 0.058 0.000 2.423 271 H HA -0.121 4.435 4.556 0.000 0.000 0.297 271 H C 2.213 177.583 175.328 0.071 0.000 1.075 271 H CA 0.954 57.048 56.048 0.076 0.000 1.342 271 H CB 0.191 29.961 29.762 0.013 0.000 1.395 271 H HN 0.098 nan 8.280 nan 0.000 0.530 272 V N 0.768 120.776 119.914 0.155 0.000 2.343 272 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 272 V C 2.577 178.735 176.094 0.105 0.000 1.051 272 V CA 1.586 63.952 62.300 0.110 0.000 1.036 272 V CB -0.895 30.972 31.823 0.072 0.000 0.654 272 V HN 0.551 nan 8.190 nan 0.000 0.451 273 A N 0.281 123.165 122.820 0.107 0.000 1.835 273 A HA -0.300 4.020 4.320 -0.000 0.000 0.215 273 A C 2.070 179.745 177.584 0.151 0.000 1.199 273 A CA 2.232 54.341 52.037 0.121 0.000 0.615 273 A CB -1.135 17.948 19.000 0.138 0.000 0.838 273 A HN 0.612 nan 8.150 nan 0.000 0.444 274 N N -0.290 118.538 118.700 0.213 0.000 2.396 274 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 274 N C 1.624 177.204 175.510 0.117 0.000 1.015 274 N CA 0.753 53.910 53.050 0.179 0.000 0.893 274 N CB -0.144 38.474 38.487 0.219 0.000 0.956 274 N HN 0.561 nan 8.380 nan 0.000 0.445 275 A N 0.514 123.390 122.820 0.094 0.000 1.975 275 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 275 A C 1.991 179.533 177.584 -0.071 0.000 1.170 275 A CA 0.320 52.348 52.037 -0.015 0.000 0.656 275 A CB -0.156 18.870 19.000 0.045 0.000 0.821 275 A HN 0.182 nan 8.150 nan 0.000 0.449 276 I N -0.086 120.485 120.570 0.002 0.000 2.163 276 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 276 I C 2.084 178.196 176.117 -0.008 0.000 1.085 276 I CA 1.498 62.795 61.300 -0.004 0.000 1.347 276 I CB -0.342 37.672 38.000 0.023 0.000 1.044 276 I HN 0.259 nan 8.210 nan 0.000 0.408 277 I N 0.142 120.723 120.570 0.020 0.000 2.876 277 I HA 0.032 4.202 4.170 -0.000 0.000 0.264 277 I C 1.755 177.935 176.117 0.105 0.000 1.204 277 I CA 0.471 61.786 61.300 0.024 0.000 1.485 277 I CB -0.873 37.122 38.000 -0.009 0.000 1.103 277 I HN 0.417 nan 8.210 nan 0.000 0.446 278 G N 2.564 111.395 108.800 0.052 0.000 2.578 278 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.313 278 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.313 278 G C 0.144 175.121 174.900 0.128 0.000 1.324 278 G CA 0.530 45.647 45.100 0.027 0.000 0.955 278 G HN 0.586 nan 8.290 nan 0.000 0.541 279 R N -1.754 118.697 120.500 -0.083 0.000 2.799 279 R HA 0.740 5.080 4.340 -0.000 0.000 0.270 279 R C -1.265 174.524 176.300 -0.850 0.000 1.010 279 R CA -1.029 54.771 56.100 -0.500 0.000 0.916 279 R CB 1.864 32.043 30.300 -0.202 0.000 1.228 279 R HN 1.196 nan 8.270 nan 0.000 0.469 280 Y N 0.406 119.769 120.300 -1.561 0.000 2.615 280 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 280 Y C -2.114 173.127 175.900 -1.099 0.000 1.089 280 Y CA -0.770 56.420 58.100 -1.518 0.000 1.049 280 Y CB 2.580 40.414 38.460 -1.043 0.000 1.296 280 Y HN 0.981 nan 8.280 nan 0.000 0.470 281 D N 2.422 121.442 120.400 -2.300 0.000 2.812 281 D HA 0.263 4.903 4.640 -0.000 0.000 0.210 281 D C 0.102 175.830 176.300 -0.954 0.000 1.260 281 D CA -0.540 52.758 54.000 -1.170 0.000 0.817 281 D CB 1.337 41.946 40.800 -0.318 0.000 1.694 281 D HN 0.486 nan 8.370 nan 0.000 0.530 282 R N 1.214 121.383 120.500 -0.551 0.000 2.346 282 R HA -0.276 4.064 4.340 -0.000 0.000 0.244 282 R C 1.862 178.155 176.300 -0.011 0.000 1.074 282 R CA 2.684 58.698 56.100 -0.142 0.000 0.910 282 R CB -2.223 28.093 30.300 0.026 0.000 0.970 282 R HN 0.801 nan 8.270 nan 0.000 0.432 283 T N -2.068 112.506 114.554 0.032 0.000 3.072 283 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 283 T C 0.804 175.563 174.700 0.099 0.000 1.127 283 T CA -0.099 62.038 62.100 0.062 0.000 1.107 283 T CB -0.337 68.538 68.868 0.012 0.000 0.910 283 T HN 0.003 nan 8.240 nan 0.000 0.513 284 F N 2.735 122.614 119.950 -0.119 0.000 2.514 284 F HA 0.353 4.880 4.527 0.000 0.000 0.399 284 F C 1.782 177.613 175.800 0.052 0.000 1.011 284 F CA -0.221 57.764 58.000 -0.024 0.000 1.109 284 F CB -0.127 38.885 39.000 0.020 0.000 0.980 284 F HN 0.189 nan 8.300 nan 0.000 0.538 285 G N 3.007 111.857 108.800 0.084 0.000 2.498 285 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.219 285 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.219 285 G C 1.775 176.752 174.900 0.128 0.000 1.119 285 G CA 0.632 45.782 45.100 0.083 0.000 0.766 285 G HN 0.886 nan 8.290 nan 0.000 0.552 286 G N 0.805 109.717 108.800 0.188 0.000 2.553 286 G HA2 0.213 4.173 3.960 -0.000 0.000 0.218 286 G HA3 0.213 4.173 3.960 -0.000 0.000 0.218 286 G C 1.309 176.294 174.900 0.142 0.000 1.195 286 G CA 1.127 46.339 45.100 0.187 0.000 0.779 286 G HN 1.576 nan 8.290 nan 0.000 0.577 287 G N -0.118 108.765 108.800 0.140 0.000 2.698 287 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.233 287 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.233 287 G C 0.825 175.637 174.900 -0.146 0.000 1.352 287 G CA 0.854 45.956 45.100 0.003 0.000 0.879 287 G HN 1.118 nan 8.290 nan 0.000 0.567 288 K N -0.422 119.796 120.400 -0.303 0.000 2.520 288 K HA -0.182 4.138 4.320 -0.000 0.000 0.198 288 K C 1.264 177.629 176.600 -0.391 0.000 1.045 288 K CA 2.160 58.209 56.287 -0.397 0.000 0.934 288 K CB -0.192 32.042 32.500 -0.443 0.000 0.766 288 K HN 0.641 nan 8.250 nan 0.000 0.483 289 H N 0.283 119.331 119.070 -0.036 0.000 2.622 289 H HA 0.232 4.788 4.556 -0.000 0.000 0.269 289 H C 0.639 175.958 175.328 -0.015 0.000 0.977 289 H CA -0.425 55.608 56.048 -0.025 0.000 1.179 289 H CB -0.000 29.756 29.762 -0.010 0.000 1.458 289 H HN 0.065 nan 8.280 nan 0.000 0.531 290 L N 1.001 122.262 121.223 0.064 0.000 2.536 290 L HA -0.126 4.214 4.340 -0.000 0.000 0.294 290 L C 1.380 178.265 176.870 0.025 0.000 1.257 290 L CA 0.214 55.087 54.840 0.055 0.000 0.850 290 L CB 0.536 42.609 42.059 0.024 0.000 1.105 290 L HN 0.085 nan 8.230 nan 0.000 0.517 291 S N -0.490 115.227 115.700 0.028 0.000 2.501 291 S HA -0.055 4.415 4.470 -0.000 0.000 0.220 291 S C 0.787 175.379 174.600 -0.014 0.000 0.997 291 S CA 0.285 58.490 58.200 0.008 0.000 0.919 291 S CB 0.117 63.326 63.200 0.014 0.000 0.778 291 S HN 0.696 nan 8.310 nan 0.000 0.523 292 S N 2.306 117.998 115.700 -0.014 0.000 2.443 292 S HA 0.164 4.634 4.470 -0.000 0.000 0.284 292 S C 1.271 175.838 174.600 -0.054 0.000 1.206 292 S CA -0.652 57.536 58.200 -0.019 0.000 1.074 292 S CB 0.262 63.479 63.200 0.030 0.000 0.963 292 S HN 0.307 nan 8.310 nan 0.000 0.501 293 R N 2.616 123.070 120.500 -0.076 0.000 2.133 293 R HA -0.189 4.151 4.340 -0.000 0.000 0.245 293 R C 2.050 178.256 176.300 -0.156 0.000 1.137 293 R CA 1.865 57.898 56.100 -0.112 0.000 0.947 293 R CB -0.864 29.363 30.300 -0.122 0.000 0.865 293 R HN 0.676 nan 8.270 nan 0.000 0.437 294 L N 0.887 121.997 121.223 -0.189 0.000 2.083 294 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 294 L C 2.306 179.089 176.870 -0.145 0.000 1.083 294 L CA 1.936 56.604 54.840 -0.285 0.000 0.752 294 L CB -0.641 41.092 42.059 -0.543 0.000 0.899 294 L HN 0.182 nan 8.230 nan 0.000 0.433 295 A N -0.316 122.502 122.820 -0.004 0.000 1.858 295 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 295 A C 2.492 179.865 177.584 -0.353 0.000 1.190 295 A CA 1.990 53.958 52.037 -0.114 0.000 0.617 295 A CB -1.300 17.638 19.000 -0.104 0.000 0.827 295 A HN 0.585 nan 8.150 nan 0.000 0.443 296 A N -0.049 122.628 122.820 -0.239 0.000 1.873 296 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 296 A C 2.208 179.628 177.584 -0.273 0.000 1.193 296 A CA 1.738 53.628 52.037 -0.245 0.000 0.629 296 A CB -0.795 18.107 19.000 -0.163 0.000 0.826 296 A HN 0.497 nan 8.150 nan 0.000 0.447 297 L N -0.918 120.171 121.223 -0.223 0.000 2.017 297 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 297 L C 3.122 179.871 176.870 -0.200 0.000 1.073 297 L CA 1.119 55.855 54.840 -0.173 0.000 0.745 297 L CB -0.838 41.145 42.059 -0.127 0.000 0.894 297 L HN 0.453 nan 8.230 nan 0.000 0.432 298 A N -0.096 122.575 122.820 -0.249 0.000 1.958 298 A HA -0.181 4.139 4.320 -0.000 0.000 0.221 298 A C 2.335 179.740 177.584 -0.299 0.000 1.178 298 A CA 2.214 54.103 52.037 -0.246 0.000 0.642 298 A CB -0.824 18.045 19.000 -0.218 0.000 0.816 298 A HN 0.241 nan 8.150 nan 0.000 0.453 299 V N -0.729 118.927 119.914 -0.430 0.000 2.302 299 V HA -0.191 3.929 4.120 -0.000 0.000 0.243 299 V C 2.414 178.328 176.094 -0.301 0.000 1.036 299 V CA 1.906 63.983 62.300 -0.372 0.000 1.020 299 V CB -0.728 30.848 31.823 -0.411 0.000 0.657 299 V HN 0.705 nan 8.190 nan 0.000 0.453 300 E N -0.284 119.680 120.200 -0.394 0.000 2.086 300 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 300 E C 1.515 177.734 176.600 -0.635 0.000 1.012 300 E CA 1.641 57.705 56.400 -0.560 0.000 0.812 300 E CB -0.014 29.223 29.700 -0.772 0.000 0.743 300 E HN 0.708 nan 8.360 nan 0.000 0.453 301 H N -0.825 118.169 119.070 -0.127 0.000 2.486 301 H HA 0.198 4.754 4.556 0.000 0.000 0.284 301 H C -0.105 175.164 175.328 -0.098 0.000 1.103 301 H CA 0.040 56.026 56.048 -0.102 0.000 1.089 301 H CB 0.677 30.379 29.762 -0.101 0.000 1.603 301 H HN 0.010 nan 8.280 nan 0.000 0.557 302 K N 0.618 120.988 120.400 -0.051 0.000 3.077 302 K HA -0.188 4.132 4.320 -0.000 0.000 0.264 302 K C 1.077 177.640 176.600 -0.063 0.000 1.008 302 K CA 0.025 56.277 56.287 -0.059 0.000 0.740 302 K CB -2.030 30.442 32.500 -0.046 0.000 1.273 302 K HN 0.343 nan 8.250 nan 0.000 0.477 303 L N -1.515 119.670 121.223 -0.063 0.000 2.083 303 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 303 L C 1.173 177.994 176.870 -0.083 0.000 1.083 303 L CA 1.416 56.204 54.840 -0.086 0.000 0.752 303 L CB -0.197 41.781 42.059 -0.135 0.000 0.899 303 L HN 0.675 nan 8.230 nan 0.000 0.433 304 C N -5.345 113.925 119.300 -0.050 0.000 3.283 304 C HA 0.256 4.716 4.460 -0.000 0.000 0.359 304 C C 1.370 176.367 174.990 0.012 0.000 1.160 304 C CA -1.161 57.856 59.018 -0.002 0.000 1.232 304 C CB 0.711 28.510 27.740 0.099 0.000 1.571 304 C HN 0.174 nan 8.230 nan 0.000 0.522 305 H N 1.200 120.325 119.070 0.093 0.000 2.457 305 H HA 0.112 4.668 4.556 -0.000 0.000 0.294 305 H C 1.164 176.486 175.328 -0.011 0.000 1.064 305 H CA 2.166 58.239 56.048 0.043 0.000 1.330 305 H CB 0.312 30.082 29.762 0.013 0.000 1.395 305 H HN 1.068 nan 8.280 nan 0.000 0.541 306 S N -0.863 114.925 115.700 0.147 0.000 2.622 306 S HA 0.403 4.873 4.470 -0.000 0.000 0.275 306 S C -1.460 173.266 174.600 0.211 0.000 1.112 306 S CA -0.934 57.290 58.200 0.039 0.000 0.837 306 S CB 1.019 64.234 63.200 0.024 0.000 1.082 306 S HN 0.202 nan 8.310 nan 0.000 0.456 307 F N -0.205 119.802 119.950 0.094 0.000 2.713 307 F HA 0.898 5.425 4.527 0.000 0.000 0.311 307 F C -1.611 174.286 175.800 0.162 0.000 1.141 307 F CA -0.633 57.463 58.000 0.161 0.000 0.939 307 F CB 1.076 40.130 39.000 0.089 0.000 1.325 307 F HN 1.037 nan 8.300 nan 0.000 0.453 308 Q N 0.208 120.425 119.800 0.694 0.000 2.527 308 Q HA 0.621 4.960 4.340 -0.000 0.000 0.280 308 Q C -1.845 174.457 176.000 0.502 0.000 0.977 308 Q CA -1.048 55.048 55.803 0.489 0.000 0.837 308 Q CB 2.145 31.108 28.738 0.374 0.000 1.454 308 Q HN 0.849 nan 8.270 nan 0.000 0.387 309 T N -0.093 114.658 114.554 0.329 0.000 2.929 309 T HA 0.830 5.180 4.350 -0.000 0.000 0.284 309 T C -0.393 174.410 174.700 0.172 0.000 1.014 309 T CA -0.620 61.550 62.100 0.116 0.000 1.051 309 T CB 0.535 69.443 68.868 0.067 0.000 1.028 309 T HN 0.586 nan 8.240 nan 0.000 0.485 310 F N -0.815 119.214 119.950 0.132 0.000 2.619 310 F HA 0.711 5.238 4.527 -0.000 0.000 0.308 310 F C -0.860 174.990 175.800 0.084 0.000 1.097 310 F CA -1.178 56.916 58.000 0.157 0.000 0.953 310 F CB 1.823 40.989 39.000 0.277 0.000 1.287 310 F HN 0.505 nan 8.300 nan 0.000 0.446 311 N N 1.912 120.885 118.700 0.456 0.000 2.750 311 N HA 0.181 4.921 4.740 -0.000 0.000 0.253 311 N C -1.430 174.230 175.510 0.249 0.000 1.408 311 N CA -0.102 53.176 53.050 0.380 0.000 0.780 311 N CB 1.313 39.959 38.487 0.264 0.000 1.191 311 N HN 0.774 nan 8.380 nan 0.000 0.511 312 T N 1.065 115.752 114.554 0.222 0.000 2.814 312 T HA 0.272 4.622 4.350 -0.000 0.000 0.297 312 T C 0.139 174.614 174.700 -0.374 0.000 0.956 312 T CA 0.289 62.335 62.100 -0.091 0.000 1.123 312 T CB 0.649 69.462 68.868 -0.092 0.000 0.902 312 T HN 0.166 nan 8.240 nan 0.000 0.528 313 S N 2.163 117.432 115.700 -0.718 0.000 2.568 313 S HA 0.731 5.201 4.470 -0.000 0.000 0.302 313 S C -1.144 172.727 174.600 -1.216 0.000 1.082 313 S CA -0.694 56.876 58.200 -1.050 0.000 1.009 313 S CB 1.059 63.361 63.200 -1.496 0.000 1.069 313 S HN 0.666 nan 8.310 nan 0.000 0.500 314 Y N -0.361 119.560 120.300 -0.632 0.000 2.669 314 Y HA 0.216 4.766 4.550 0.000 0.000 0.335 314 Y C 1.826 177.803 175.900 0.128 0.000 1.116 314 Y CA -1.176 56.829 58.100 -0.159 0.000 1.081 314 Y CB 1.198 39.638 38.460 -0.033 0.000 1.297 314 Y HN 0.746 nan 8.280 nan 0.000 0.484 315 S N -0.028 115.988 115.700 0.527 0.000 2.369 315 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 315 S C 0.950 175.697 174.600 0.245 0.000 1.043 315 S CA 2.230 60.653 58.200 0.373 0.000 1.074 315 S CB -0.421 62.904 63.200 0.208 0.000 0.962 315 S HN 0.867 nan 8.310 nan 0.000 0.433 316 D N -0.568 119.941 120.400 0.182 0.000 2.423 316 D HA 0.198 4.838 4.640 -0.000 0.000 0.212 316 D C 1.293 177.692 176.300 0.165 0.000 1.060 316 D CA 0.885 54.974 54.000 0.149 0.000 0.872 316 D CB 0.073 40.938 40.800 0.109 0.000 1.012 316 D HN 0.504 nan 8.370 nan 0.000 0.503 317 T N -1.270 113.408 114.554 0.206 0.000 2.501 317 T HA 0.596 4.946 4.350 -0.000 0.000 0.201 317 T C -0.734 174.102 174.700 0.226 0.000 0.734 317 T CA 0.486 62.739 62.100 0.254 0.000 1.356 317 T CB 1.224 70.334 68.868 0.402 0.000 1.754 317 T HN 0.422 nan 8.240 nan 0.000 0.455 318 G N 0.124 109.157 108.800 0.388 0.000 2.333 318 G HA2 0.335 4.295 3.960 -0.000 0.000 0.330 318 G HA3 0.335 4.295 3.960 -0.000 0.000 0.330 318 G C -2.173 172.922 174.900 0.324 0.000 1.465 318 G CA -0.707 44.523 45.100 0.215 0.000 0.996 318 G HN 0.697 nan 8.290 nan 0.000 0.655 319 L N -0.062 121.309 121.223 0.247 0.000 2.334 319 L HA 0.841 5.181 4.340 -0.000 0.000 0.273 319 L C -0.922 176.243 176.870 0.493 0.000 1.013 319 L CA -0.925 54.120 54.840 0.342 0.000 0.816 319 L CB 2.099 44.318 42.059 0.266 0.000 1.278 319 L HN 0.593 nan 8.230 nan 0.000 0.431 320 F N 1.668 121.812 119.950 0.324 0.000 2.617 320 F HA 0.708 5.235 4.527 0.000 0.000 0.325 320 F C -0.102 175.753 175.800 0.092 0.000 1.179 320 F CA -0.032 58.067 58.000 0.166 0.000 0.965 320 F CB 1.564 40.539 39.000 -0.042 0.000 1.232 320 F HN 0.497 nan 8.300 nan 0.000 0.461 321 G N 4.013 112.161 108.800 -1.087 0.000 2.725 321 G HA2 0.467 4.427 3.960 -0.000 0.000 0.098 321 G HA3 0.467 4.427 3.960 -0.000 0.000 0.098 321 G C -1.506 172.736 174.900 -1.098 0.000 1.188 321 G CA 0.137 44.809 45.100 -0.713 0.000 1.237 321 G HN 1.084 nan 8.290 nan 0.000 0.596 322 F N -0.577 118.904 119.950 -0.782 0.000 2.746 322 F HA 0.753 5.280 4.527 0.000 0.000 0.311 322 F C -1.549 174.377 175.800 0.210 0.000 1.135 322 F CA -1.178 56.657 58.000 -0.276 0.000 0.954 322 F CB 1.350 40.141 39.000 -0.348 0.000 1.276 322 F HN 0.761 nan 8.300 nan 0.000 0.440 323 H N 2.864 122.227 119.070 0.488 0.000 2.667 323 H HA 0.682 5.238 4.556 -0.000 0.000 0.353 323 H C -2.182 173.430 175.328 0.472 0.000 1.072 323 H CA -0.882 55.363 56.048 0.328 0.000 1.214 323 H CB 2.095 32.032 29.762 0.291 0.000 1.600 323 H HN 0.848 nan 8.280 nan 0.000 0.527 324 F N 2.459 122.227 119.950 -0.304 0.000 2.599 324 F HA 0.654 5.181 4.527 -0.000 0.000 0.311 324 F C -1.890 173.672 175.800 -0.395 0.000 1.076 324 F CA -1.038 56.829 58.000 -0.222 0.000 0.937 324 F CB 1.072 40.087 39.000 0.027 0.000 1.282 324 F HN 0.125 nan 8.300 nan 0.000 0.460 325 V N 2.134 122.023 119.914 -0.042 0.000 2.495 325 V HA 0.938 5.058 4.120 -0.000 0.000 0.298 325 V C -0.153 176.033 176.094 0.153 0.000 1.031 325 V CA -0.221 61.969 62.300 -0.182 0.000 0.871 325 V CB 0.660 32.295 31.823 -0.312 0.000 0.988 325 V HN 1.311 nan 8.190 nan 0.000 0.432 326 A N 3.176 126.095 122.820 0.166 0.000 2.567 326 A HA 0.738 5.058 4.320 -0.000 0.000 0.289 326 A C -1.211 176.488 177.584 0.191 0.000 1.177 326 A CA -0.760 51.406 52.037 0.216 0.000 0.694 326 A CB 1.253 20.393 19.000 0.234 0.000 1.292 326 A HN 0.665 nan 8.150 nan 0.000 0.425 327 D N 1.183 121.668 120.400 0.143 0.000 2.339 327 D HA 0.276 4.917 4.640 -0.000 0.000 0.245 327 D C -1.369 174.989 176.300 0.098 0.000 1.115 327 D CA -0.959 53.118 54.000 0.129 0.000 0.917 327 D CB 0.977 41.834 40.800 0.094 0.000 1.192 327 D HN 0.260 nan 8.370 nan 0.000 0.428 328 P HA -0.128 nan 4.420 nan 0.000 0.218 328 P C 0.994 178.328 177.300 0.057 0.000 1.146 328 P CA 0.999 64.141 63.100 0.069 0.000 0.813 328 P CB 0.337 32.072 31.700 0.058 0.000 0.778 329 L N -0.332 120.920 121.223 0.048 0.000 2.848 329 L HA 0.173 4.513 4.340 -0.000 0.000 0.240 329 L C 1.089 177.973 176.870 0.023 0.000 1.232 329 L CA 0.282 55.141 54.840 0.031 0.000 1.031 329 L CB -0.329 41.744 42.059 0.023 0.000 1.338 329 L HN 0.068 nan 8.230 nan 0.000 0.509 330 S N -3.374 112.348 115.700 0.036 0.000 2.800 330 S HA 0.193 4.663 4.470 -0.000 0.000 0.266 330 S C 1.262 175.885 174.600 0.039 0.000 1.029 330 S CA -0.404 57.806 58.200 0.016 0.000 1.302 330 S CB -0.180 63.018 63.200 -0.004 0.000 1.212 330 S HN 0.221 nan 8.310 nan 0.000 0.683 331 I N 2.144 122.775 120.570 0.101 0.000 2.151 331 I HA -0.191 3.979 4.170 -0.000 0.000 0.243 331 I C 2.454 178.654 176.117 0.138 0.000 1.080 331 I CA 2.050 63.475 61.300 0.209 0.000 1.339 331 I CB -0.743 37.377 38.000 0.200 0.000 1.039 331 I HN 0.289 nan 8.210 nan 0.000 0.409 332 D N 1.509 121.955 120.400 0.077 0.000 2.173 332 D HA -0.242 4.398 4.640 -0.000 0.000 0.205 332 D C 1.827 178.146 176.300 0.031 0.000 1.002 332 D CA 2.024 56.054 54.000 0.050 0.000 0.881 332 D CB -0.131 40.677 40.800 0.013 0.000 1.062 332 D HN 0.234 nan 8.370 nan 0.000 0.459 333 D N -0.529 119.874 120.400 0.006 0.000 2.248 333 D HA -0.291 4.349 4.640 -0.000 0.000 0.189 333 D C 2.026 178.291 176.300 -0.057 0.000 1.011 333 D CA 1.568 55.575 54.000 0.012 0.000 0.868 333 D CB -0.409 40.364 40.800 -0.044 0.000 0.931 333 D HN 0.255 nan 8.370 nan 0.000 0.449 334 M N 0.457 119.952 119.600 -0.176 0.000 2.084 334 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 334 M C 2.212 178.196 176.300 -0.526 0.000 1.072 334 M CA 1.502 56.542 55.300 -0.433 0.000 1.107 334 M CB -0.601 31.631 32.600 -0.613 0.000 1.299 334 M HN 0.041 nan 8.290 nan 0.000 0.413 335 M N 0.042 119.421 119.600 -0.368 0.000 2.308 335 M HA -0.275 4.205 4.480 -0.000 0.000 0.257 335 M C 1.900 178.129 176.300 -0.119 0.000 1.070 335 M CA 2.287 57.525 55.300 -0.103 0.000 1.080 335 M CB -1.381 31.329 32.600 0.183 0.000 1.274 335 M HN 0.480 nan 8.290 nan 0.000 0.434 336 F N 0.623 120.466 119.950 -0.178 0.000 2.043 336 F HA -0.306 4.221 4.527 -0.000 0.000 0.297 336 F C 2.369 178.029 175.800 -0.234 0.000 1.118 336 F CA 2.117 60.013 58.000 -0.173 0.000 1.202 336 F CB -1.398 37.514 39.000 -0.147 0.000 0.965 336 F HN 0.392 nan 8.300 nan 0.000 0.482 337 C N 0.702 119.619 119.300 -0.638 0.000 2.403 337 C HA -0.161 4.299 4.460 -0.000 0.000 0.277 337 C C 3.127 177.708 174.990 -0.682 0.000 1.248 337 C CA 1.159 59.735 59.018 -0.736 0.000 1.762 337 C CB -2.036 25.399 27.740 -0.509 0.000 2.014 337 C HN 0.692 nan 8.230 nan 0.000 0.486 338 A N 0.123 122.516 122.820 -0.711 0.000 1.828 338 A HA -0.243 4.077 4.320 -0.000 0.000 0.215 338 A C 2.077 179.240 177.584 -0.701 0.000 1.203 338 A CA 1.658 53.144 52.037 -0.919 0.000 0.614 338 A CB -0.931 17.305 19.000 -1.273 0.000 0.844 338 A HN 0.694 nan 8.150 nan 0.000 0.445 339 Q N -0.771 118.764 119.800 -0.442 0.000 2.290 339 Q HA -0.216 4.124 4.340 -0.000 0.000 0.211 339 Q C 2.012 177.959 176.000 -0.088 0.000 0.991 339 Q CA 1.322 57.047 55.803 -0.130 0.000 0.893 339 Q CB -0.469 28.286 28.738 0.028 0.000 0.913 339 Q HN 0.741 nan 8.270 nan 0.000 0.428 340 G N 0.749 109.368 108.800 -0.302 0.000 2.394 340 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.214 340 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.214 340 G C 1.235 176.021 174.900 -0.190 0.000 1.176 340 G CA 0.248 45.175 45.100 -0.289 0.000 0.786 340 G HN 0.175 nan 8.290 nan 0.000 0.533 341 E N 0.131 120.168 120.200 -0.273 0.000 2.160 341 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 341 E C 2.061 178.668 176.600 0.012 0.000 0.991 341 E CA 0.520 56.807 56.400 -0.187 0.000 0.810 341 E CB -0.279 29.235 29.700 -0.310 0.000 0.742 341 E HN 0.557 nan 8.360 nan 0.000 0.466 342 W N 0.701 121.895 121.300 -0.176 0.000 2.354 342 W HA -0.106 4.554 4.660 0.000 0.000 0.315 342 W C 2.187 178.707 176.519 0.001 0.000 1.206 342 W CA 0.844 58.160 57.345 -0.049 0.000 1.290 342 W CB -0.731 28.743 29.460 0.023 0.000 1.152 342 W HN 0.074 nan 8.180 nan 0.000 0.489 343 M N -0.315 119.425 119.600 0.233 0.000 2.073 343 M HA -0.227 4.253 4.480 -0.000 0.000 0.258 343 M C 2.126 178.482 176.300 0.094 0.000 1.070 343 M CA 1.809 57.202 55.300 0.156 0.000 1.103 343 M CB -1.893 30.766 32.600 0.098 0.000 1.321 343 M HN 0.041 nan 8.290 nan 0.000 0.405 344 R N 0.243 120.758 120.500 0.026 0.000 2.159 344 R HA -0.221 4.119 4.340 -0.000 0.000 0.252 344 R C 2.235 178.549 176.300 0.024 0.000 1.144 344 R CA 1.829 57.925 56.100 -0.006 0.000 0.961 344 R CB -0.505 29.768 30.300 -0.045 0.000 0.877 344 R HN 0.317 nan 8.270 nan 0.000 0.444 345 L N -0.443 120.813 121.223 0.055 0.000 1.978 345 L HA -0.364 3.976 4.340 -0.000 0.000 0.218 345 L C 2.647 179.543 176.870 0.043 0.000 1.075 345 L CA 1.966 56.839 54.840 0.056 0.000 0.767 345 L CB -0.505 41.605 42.059 0.086 0.000 0.890 345 L HN 0.432 nan 8.230 nan 0.000 0.434 346 C N -1.309 118.030 119.300 0.064 0.000 2.422 346 C HA -0.091 4.369 4.460 -0.000 0.000 0.286 346 C C 2.589 177.607 174.990 0.046 0.000 1.412 346 C CA 1.228 60.285 59.018 0.064 0.000 1.786 346 C CB -1.515 26.315 27.740 0.151 0.000 1.835 346 C HN 0.736 nan 8.230 nan 0.000 0.533 347 T N -2.864 111.720 114.554 0.050 0.000 2.964 347 T HA 0.083 4.433 4.350 -0.000 0.000 0.249 347 T C 0.998 175.702 174.700 0.007 0.000 1.000 347 T CA 0.912 63.032 62.100 0.033 0.000 0.992 347 T CB -0.137 68.757 68.868 0.044 0.000 1.087 347 T HN 0.492 nan 8.240 nan 0.000 0.489 348 S N 0.659 116.358 115.700 -0.002 0.000 3.041 348 S HA 0.260 4.730 4.470 -0.000 0.000 0.250 348 S C -0.105 174.489 174.600 -0.010 0.000 0.898 348 S CA -0.554 57.639 58.200 -0.011 0.000 1.100 348 S CB -0.344 62.839 63.200 -0.029 0.000 1.149 348 S HN 0.227 nan 8.310 nan 0.000 0.540 349 T N 4.286 118.839 114.554 -0.001 0.000 2.867 349 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 349 T C 0.725 175.426 174.700 0.001 0.000 0.989 349 T CA 0.574 62.675 62.100 0.002 0.000 1.159 349 T CB 0.617 69.491 68.868 0.011 0.000 0.928 349 T HN 0.686 nan 8.240 nan 0.000 0.538 350 T N 0.949 115.502 114.554 -0.001 0.000 2.912 350 T HA 0.345 4.695 4.350 -0.000 0.000 0.280 350 T C 1.207 175.910 174.700 0.005 0.000 0.989 350 T CA -1.048 61.052 62.100 -0.000 0.000 0.995 350 T CB 1.148 70.014 68.868 -0.004 0.000 1.077 350 T HN 0.372 nan 8.240 nan 0.000 0.531 351 E N 0.743 120.947 120.200 0.006 0.000 2.209 351 E HA -0.081 4.269 4.350 -0.000 0.000 0.196 351 E C 2.269 178.876 176.600 0.011 0.000 0.993 351 E CA 1.037 57.444 56.400 0.010 0.000 0.819 351 E CB -0.432 29.274 29.700 0.010 0.000 0.745 351 E HN 0.668 nan 8.360 nan 0.000 0.477 352 S N 0.930 116.634 115.700 0.007 0.000 2.345 352 S HA -0.090 4.380 4.470 -0.000 0.000 0.219 352 S C 1.813 176.418 174.600 0.008 0.000 1.031 352 S CA 0.595 58.799 58.200 0.007 0.000 0.984 352 S CB -0.134 63.067 63.200 0.002 0.000 0.874 352 S HN 0.296 nan 8.310 nan 0.000 0.451 353 E N 0.711 120.914 120.200 0.005 0.000 2.147 353 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 353 E C 2.241 178.849 176.600 0.013 0.000 1.005 353 E CA 1.798 58.201 56.400 0.004 0.000 0.810 353 E CB -0.369 29.331 29.700 0.001 0.000 0.736 353 E HN 0.571 nan 8.360 nan 0.000 0.460 354 V N -1.128 118.797 119.914 0.018 0.000 2.535 354 V HA -0.075 4.045 4.120 -0.000 0.000 0.246 354 V C 2.252 178.365 176.094 0.032 0.000 1.045 354 V CA 1.411 63.727 62.300 0.027 0.000 1.058 354 V CB -0.431 31.408 31.823 0.028 0.000 0.689 354 V HN 0.052 nan 8.190 nan 0.000 0.461 355 K N 0.767 121.183 120.400 0.026 0.000 2.044 355 K HA -0.270 4.050 4.320 -0.000 0.000 0.210 355 K C 2.552 179.172 176.600 0.033 0.000 1.049 355 K CA 2.240 58.544 56.287 0.028 0.000 0.927 355 K CB -0.276 32.236 32.500 0.021 0.000 0.713 355 K HN 0.533 nan 8.250 nan 0.000 0.443 356 R N 0.194 120.712 120.500 0.030 0.000 2.070 356 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 356 R C 2.222 178.559 176.300 0.063 0.000 1.138 356 R CA 1.478 57.601 56.100 0.039 0.000 0.936 356 R CB -0.501 29.816 30.300 0.028 0.000 0.839 356 R HN 0.268 nan 8.270 nan 0.000 0.429 357 A N 1.598 124.447 122.820 0.048 0.000 1.915 357 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 357 A C 2.075 179.723 177.584 0.106 0.000 1.198 357 A CA 2.183 54.256 52.037 0.060 0.000 0.647 357 A CB -0.570 18.455 19.000 0.042 0.000 0.825 357 A HN 0.454 nan 8.150 nan 0.000 0.456 358 K N -0.567 119.880 120.400 0.079 0.000 1.971 358 K HA -0.192 4.128 4.320 -0.000 0.000 0.221 358 K C 1.839 178.485 176.600 0.077 0.000 1.050 358 K CA 1.570 57.903 56.287 0.076 0.000 0.967 358 K CB -0.416 32.121 32.500 0.061 0.000 0.733 358 K HN 0.465 nan 8.250 nan 0.000 0.445 359 N N 0.495 119.227 118.700 0.054 0.000 2.182 359 N HA -0.244 4.496 4.740 -0.000 0.000 0.192 359 N C 1.767 177.297 175.510 0.034 0.000 1.007 359 N CA 1.610 54.670 53.050 0.017 0.000 0.873 359 N CB -0.508 37.978 38.487 -0.001 0.000 0.998 359 N HN 0.401 nan 8.380 nan 0.000 0.436 360 H N 0.341 119.408 119.070 -0.005 0.000 2.276 360 H HA -0.005 4.551 4.556 -0.000 0.000 0.301 360 H C 2.117 177.444 175.328 -0.002 0.000 1.073 360 H CA 1.222 57.270 56.048 0.002 0.000 1.311 360 H CB -0.450 29.324 29.762 0.021 0.000 1.379 360 H HN 0.050 nan 8.280 nan 0.000 0.494 361 L N 1.010 122.333 121.223 0.166 0.000 2.013 361 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 361 L C 2.567 179.415 176.870 -0.037 0.000 1.073 361 L CA 2.102 56.982 54.840 0.067 0.000 0.753 361 L CB -0.972 41.136 42.059 0.081 0.000 0.890 361 L HN 0.278 nan 8.230 nan 0.000 0.432 362 R N -0.172 120.327 120.500 -0.002 0.000 2.154 362 R HA -0.251 4.089 4.340 -0.000 0.000 0.236 362 R C 2.558 178.849 176.300 -0.015 0.000 1.121 362 R CA 2.603 58.715 56.100 0.020 0.000 0.915 362 R CB -0.859 29.454 30.300 0.023 0.000 0.856 362 R HN 0.695 nan 8.270 nan 0.000 0.431 363 S N -0.714 114.936 115.700 -0.082 0.000 2.474 363 S HA -0.018 4.452 4.470 -0.000 0.000 0.235 363 S C 1.960 176.487 174.600 -0.122 0.000 0.997 363 S CA 0.826 58.968 58.200 -0.097 0.000 0.949 363 S CB -0.093 63.028 63.200 -0.132 0.000 0.766 363 S HN 0.491 nan 8.310 nan 0.000 0.517 364 A N 2.823 125.536 122.820 -0.179 0.000 1.897 364 A HA 0.131 4.451 4.320 -0.000 0.000 0.215 364 A C 2.348 179.876 177.584 -0.093 0.000 1.181 364 A CA 1.371 53.306 52.037 -0.171 0.000 0.620 364 A CB -0.768 18.112 19.000 -0.199 0.000 0.821 364 A HN 0.776 nan 8.150 nan 0.000 0.443 365 M N -0.685 118.864 119.600 -0.085 0.000 2.229 365 M HA -0.050 4.430 4.480 -0.000 0.000 0.264 365 M C 1.617 177.921 176.300 0.007 0.000 1.063 365 M CA 1.990 57.252 55.300 -0.063 0.000 1.114 365 M CB -0.416 32.117 32.600 -0.112 0.000 1.387 365 M HN 0.059 nan 8.290 nan 0.000 0.420 366 V N 1.713 121.640 119.914 0.021 0.000 2.427 366 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 366 V C 2.788 178.895 176.094 0.023 0.000 1.051 366 V CA 1.851 64.180 62.300 0.049 0.000 1.048 366 V CB -0.904 30.962 31.823 0.072 0.000 0.666 366 V HN 0.698 nan 8.190 nan 0.000 0.456 367 A N -1.518 121.299 122.820 -0.004 0.000 2.235 367 A HA -0.074 4.246 4.320 -0.000 0.000 0.208 367 A C 2.013 179.596 177.584 -0.001 0.000 1.172 367 A CA 0.523 52.556 52.037 -0.008 0.000 0.786 367 A CB -0.222 18.762 19.000 -0.027 0.000 0.804 367 A HN 0.516 nan 8.150 nan 0.000 0.479 368 Q N -0.516 119.285 119.800 0.003 0.000 2.378 368 Q HA 0.096 4.436 4.340 -0.000 0.000 0.205 368 Q C 0.316 176.322 176.000 0.010 0.000 0.954 368 Q CA 0.715 56.523 55.803 0.008 0.000 0.901 368 Q CB 0.043 28.791 28.738 0.017 0.000 0.981 368 Q HN 0.665 nan 8.270 nan 0.000 0.483 369 L N 0.990 122.222 121.223 0.014 0.000 3.047 369 L HA 0.309 4.649 4.340 -0.000 0.000 0.242 369 L C -0.545 176.335 176.870 0.016 0.000 1.315 369 L CA -0.313 54.533 54.840 0.010 0.000 1.042 369 L CB 0.363 42.429 42.059 0.012 0.000 1.420 369 L HN -0.206 nan 8.230 nan 0.000 0.517 370 D N 1.690 122.101 120.400 0.019 0.000 2.505 370 D HA 0.569 5.209 4.640 -0.000 0.000 0.242 370 D C 0.436 176.754 176.300 0.030 0.000 1.136 370 D CA 0.470 54.483 54.000 0.022 0.000 0.954 370 D CB 0.891 41.702 40.800 0.017 0.000 1.002 370 D HN 0.474 nan 8.370 nan 0.000 0.512 371 G N 0.719 109.538 108.800 0.032 0.000 2.408 371 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.682 371 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.682 371 G C 0.938 175.867 174.900 0.048 0.000 1.303 371 G CA -0.080 45.047 45.100 0.043 0.000 0.966 371 G HN 0.275 nan 8.290 nan 0.000 0.560 372 T N -3.095 111.497 114.554 0.064 0.000 2.770 372 T HA -0.002 4.348 4.350 -0.000 0.000 0.258 372 T C 2.384 177.142 174.700 0.097 0.000 1.039 372 T CA 2.808 64.952 62.100 0.073 0.000 1.143 372 T CB -0.929 67.987 68.868 0.080 0.000 0.866 372 T HN 0.944 nan 8.240 nan 0.000 0.428 373 T N 3.656 118.290 114.554 0.135 0.000 2.597 373 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 373 T C -0.227 174.525 174.700 0.087 0.000 1.053 373 T CA 1.995 64.193 62.100 0.163 0.000 1.165 373 T CB -1.488 67.517 68.868 0.229 0.000 0.863 373 T HN 0.488 nan 8.240 nan 0.000 0.427 374 P HA 0.005 nan 4.420 nan 0.000 0.218 374 P C 1.653 178.941 177.300 -0.021 0.000 1.149 374 P CA 0.823 63.935 63.100 0.021 0.000 0.817 374 P CB -0.263 31.454 31.700 0.028 0.000 0.785 375 V N 0.529 120.438 119.914 -0.009 0.000 2.295 375 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 375 V C 3.065 179.106 176.094 -0.088 0.000 1.049 375 V CA 2.100 64.374 62.300 -0.044 0.000 1.024 375 V CB -1.638 30.175 31.823 -0.016 0.000 0.648 375 V HN 0.262 nan 8.190 nan 0.000 0.447 376 C N 0.629 119.912 119.300 -0.028 0.000 2.388 376 C HA -0.228 4.232 4.460 -0.000 0.000 0.277 376 C C 2.934 177.722 174.990 -0.335 0.000 1.210 376 C CA 1.997 61.003 59.018 -0.019 0.000 1.743 376 C CB -0.872 26.991 27.740 0.205 0.000 2.047 376 C HN 0.735 nan 8.230 nan 0.000 0.458 377 E N 0.094 120.104 120.200 -0.316 0.000 2.187 377 E HA -0.207 4.143 4.350 -0.000 0.000 0.199 377 E C 1.981 178.228 176.600 -0.588 0.000 1.004 377 E CA 2.476 58.507 56.400 -0.615 0.000 0.813 377 E CB -0.465 29.160 29.700 -0.125 0.000 0.736 377 E HN 0.699 nan 8.360 nan 0.000 0.468 378 T N 0.027 114.364 114.554 -0.362 0.000 2.821 378 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 378 T C 1.774 176.194 174.700 -0.467 0.000 1.046 378 T CA 1.307 63.204 62.100 -0.338 0.000 1.139 378 T CB -0.157 68.530 68.868 -0.302 0.000 0.871 378 T HN 0.176 nan 8.240 nan 0.000 0.454 379 I N 0.839 121.153 120.570 -0.427 0.000 2.193 379 I HA -0.016 4.154 4.170 -0.000 0.000 0.240 379 I C 2.912 178.822 176.117 -0.345 0.000 1.084 379 I CA 1.081 62.193 61.300 -0.313 0.000 1.365 379 I CB -0.873 37.013 38.000 -0.190 0.000 1.064 379 I HN 0.284 nan 8.210 nan 0.000 0.410 380 G N 0.511 108.895 108.800 -0.692 0.000 2.553 380 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 380 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 380 G C 1.748 176.301 174.900 -0.578 0.000 1.195 380 G CA 1.376 45.975 45.100 -0.833 0.000 0.779 380 G HN 0.374 nan 8.290 nan 0.000 0.577 381 S N -0.550 114.750 115.700 -0.666 0.000 2.382 381 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 381 S C 1.903 176.413 174.600 -0.151 0.000 1.027 381 S CA 0.970 58.979 58.200 -0.317 0.000 0.991 381 S CB -0.440 62.629 63.200 -0.218 0.000 0.823 381 S HN 0.582 nan 8.310 nan 0.000 0.469 382 H N 1.043 119.997 119.070 -0.194 0.000 2.256 382 H HA -0.031 4.525 4.556 0.000 0.000 0.299 382 H C 2.184 177.475 175.328 -0.062 0.000 1.071 382 H CA 1.511 57.536 56.048 -0.038 0.000 1.280 382 H CB -0.277 29.465 29.762 -0.035 0.000 1.370 382 H HN 0.238 nan 8.280 nan 0.000 0.490 383 L N 0.203 121.462 121.223 0.060 0.000 1.997 383 L HA -0.251 4.089 4.340 -0.000 0.000 0.216 383 L C 2.681 179.541 176.870 -0.016 0.000 1.074 383 L CA 0.840 55.691 54.840 0.018 0.000 0.763 383 L CB -0.432 41.636 42.059 0.015 0.000 0.890 383 L HN 0.225 nan 8.230 nan 0.000 0.434 384 L N -0.312 120.888 121.223 -0.038 0.000 2.191 384 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 384 L C 2.067 178.865 176.870 -0.119 0.000 1.103 384 L CA 1.774 56.593 54.840 -0.035 0.000 0.769 384 L CB -0.619 41.446 42.059 0.011 0.000 0.908 384 L HN 0.307 nan 8.230 nan 0.000 0.438 385 N N -2.441 116.088 118.700 -0.285 0.000 2.607 385 N HA -0.027 4.713 4.740 -0.000 0.000 0.207 385 N C 1.659 176.901 175.510 -0.448 0.000 1.040 385 N CA 0.925 53.648 53.050 -0.546 0.000 0.947 385 N CB -0.183 37.514 38.487 -1.318 0.000 1.293 385 N HN 0.271 nan 8.380 nan 0.000 0.446 386 Y N 0.733 120.874 120.300 -0.264 0.000 2.519 386 Y HA 0.215 4.765 4.550 -0.000 0.000 0.287 386 Y C 1.618 177.451 175.900 -0.112 0.000 1.128 386 Y CA 0.689 58.681 58.100 -0.178 0.000 1.282 386 Y CB -0.130 38.152 38.460 -0.296 0.000 1.027 386 Y HN 0.226 nan 8.280 nan 0.000 0.551 387 G N 0.667 109.484 108.800 0.028 0.000 2.137 387 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.237 387 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.237 387 G C 0.252 175.163 174.900 0.018 0.000 1.002 387 G CA 0.364 45.477 45.100 0.022 0.000 0.702 387 G HN 0.506 nan 8.290 nan 0.000 0.515 388 R N -3.050 117.463 120.500 0.021 0.000 3.400 388 R HA 0.603 4.943 4.340 -0.000 0.000 0.267 388 R C -1.312 175.004 176.300 0.025 0.000 0.924 388 R CA -1.004 55.097 56.100 0.002 0.000 0.787 388 R CB 0.288 30.570 30.300 -0.030 0.000 1.658 388 R HN 0.417 nan 8.270 nan 0.000 0.443 389 R N 1.109 121.610 120.500 0.001 0.000 2.437 389 R HA 0.567 4.907 4.340 -0.000 0.000 0.310 389 R C -1.045 175.236 176.300 -0.031 0.000 0.955 389 R CA -0.563 55.585 56.100 0.079 0.000 0.851 389 R CB 1.138 31.432 30.300 -0.010 0.000 1.161 389 R HN 0.611 nan 8.270 nan 0.000 0.446 390 I N 4.452 125.039 120.570 0.028 0.000 2.307 390 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 390 I C 0.115 176.050 176.117 -0.303 0.000 1.021 390 I CA -0.632 60.416 61.300 -0.420 0.000 1.224 390 I CB 1.511 38.804 38.000 -1.178 0.000 1.376 390 I HN 0.783 nan 8.210 nan 0.000 0.470 391 S N 6.286 121.839 115.700 -0.244 0.000 2.572 391 S HA 0.239 4.709 4.470 -0.000 0.000 0.279 391 S C 1.253 175.811 174.600 -0.071 0.000 1.341 391 S CA -0.767 57.355 58.200 -0.131 0.000 1.043 391 S CB 1.264 64.400 63.200 -0.106 0.000 0.887 391 S HN 0.547 nan 8.310 nan 0.000 0.516 392 L N 0.847 122.090 121.223 0.032 0.000 2.187 392 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 392 L C 2.801 179.712 176.870 0.068 0.000 1.100 392 L CA 1.947 56.868 54.840 0.135 0.000 0.765 392 L CB -0.856 41.261 42.059 0.097 0.000 0.904 392 L HN 0.939 nan 8.230 nan 0.000 0.437 393 E N 0.622 120.810 120.200 -0.020 0.000 2.153 393 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 393 E C 2.002 178.594 176.600 -0.013 0.000 0.988 393 E CA 1.507 57.878 56.400 -0.049 0.000 0.811 393 E CB 0.166 29.824 29.700 -0.069 0.000 0.746 393 E HN 0.552 nan 8.360 nan 0.000 0.466 394 E N -0.229 119.954 120.200 -0.028 0.000 2.014 394 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 394 E C 1.854 178.515 176.600 0.103 0.000 0.980 394 E CA 0.728 57.104 56.400 -0.040 0.000 0.807 394 E CB -0.484 29.103 29.700 -0.189 0.000 0.770 394 E HN 0.408 nan 8.360 nan 0.000 0.451 395 W N 1.967 123.257 121.300 -0.017 0.000 2.275 395 W HA -0.320 4.340 4.660 0.000 0.000 0.321 395 W C 2.370 178.906 176.519 0.029 0.000 1.269 395 W CA 1.003 58.351 57.345 0.005 0.000 1.274 395 W CB -0.271 29.203 29.460 0.024 0.000 1.141 395 W HN 0.385 nan 8.180 nan 0.000 0.493 396 D N -0.369 120.208 120.400 0.296 0.000 2.092 396 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 396 D C 2.154 178.548 176.300 0.156 0.000 0.994 396 D CA 2.070 56.188 54.000 0.196 0.000 0.828 396 D CB -0.509 40.362 40.800 0.119 0.000 0.963 396 D HN 0.087 nan 8.370 nan 0.000 0.450 397 S N -0.037 115.732 115.700 0.115 0.000 2.374 397 S HA -0.185 4.285 4.470 -0.000 0.000 0.227 397 S C 2.109 176.774 174.600 0.108 0.000 1.037 397 S CA 1.173 59.426 58.200 0.088 0.000 1.024 397 S CB -0.231 63.000 63.200 0.052 0.000 0.861 397 S HN 0.269 nan 8.310 nan 0.000 0.456 398 R N -0.027 120.564 120.500 0.151 0.000 2.152 398 R HA 0.042 4.382 4.340 -0.000 0.000 0.232 398 R C 2.117 178.504 176.300 0.145 0.000 1.117 398 R CA 1.527 57.727 56.100 0.166 0.000 0.981 398 R CB -0.303 30.159 30.300 0.271 0.000 0.870 398 R HN 0.511 nan 8.270 nan 0.000 0.451 399 I N -0.528 120.128 120.570 0.143 0.000 2.494 399 I HA -0.140 4.030 4.170 -0.000 0.000 0.250 399 I C 1.821 177.993 176.117 0.093 0.000 1.112 399 I CA 0.732 62.097 61.300 0.108 0.000 1.438 399 I CB -0.090 37.973 38.000 0.104 0.000 1.111 399 I HN 0.014 nan 8.210 nan 0.000 0.431 400 S N 1.180 116.939 115.700 0.098 0.000 2.440 400 S HA -0.184 4.286 4.470 -0.000 0.000 0.240 400 S C 2.132 176.771 174.600 0.065 0.000 1.014 400 S CA 1.282 59.531 58.200 0.082 0.000 0.980 400 S CB -0.298 62.952 63.200 0.082 0.000 0.775 400 S HN 0.537 nan 8.310 nan 0.000 0.499 401 A N 1.115 123.976 122.820 0.067 0.000 1.897 401 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 401 A C 1.106 178.720 177.584 0.049 0.000 1.181 401 A CA 0.486 52.557 52.037 0.056 0.000 0.620 401 A CB -0.491 18.545 19.000 0.060 0.000 0.821 401 A HN 0.290 nan 8.150 nan 0.000 0.443 402 V N 2.306 122.252 119.914 0.053 0.000 2.599 402 V HA 0.295 4.415 4.120 -0.000 0.000 0.300 402 V C -0.175 175.941 176.094 0.038 0.000 1.034 402 V CA 0.432 62.759 62.300 0.044 0.000 1.115 402 V CB 0.231 32.082 31.823 0.048 0.000 0.934 402 V HN 0.774 nan 8.190 nan 0.000 0.485 403 D N 2.830 123.248 120.400 0.030 0.000 2.592 403 D HA 0.687 5.327 4.640 -0.000 0.000 0.263 403 D C 0.659 176.971 176.300 0.020 0.000 1.132 403 D CA -0.098 53.917 54.000 0.025 0.000 0.996 403 D CB 1.439 42.253 40.800 0.022 0.000 1.442 403 D HN 0.484 nan 8.370 nan 0.000 0.486 404 A N 0.683 123.513 122.820 0.017 0.000 1.862 404 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 404 A C 2.073 179.663 177.584 0.010 0.000 1.251 404 A CA 3.294 55.338 52.037 0.013 0.000 0.673 404 A CB -1.237 17.768 19.000 0.009 0.000 0.843 404 A HN 0.721 nan 8.150 nan 0.000 0.458 405 R N -0.995 119.510 120.500 0.008 0.000 2.227 405 R HA -0.279 4.061 4.340 -0.000 0.000 0.259 405 R C 2.155 178.457 176.300 0.004 0.000 1.139 405 R CA 2.737 58.839 56.100 0.004 0.000 0.969 405 R CB -0.682 29.620 30.300 0.005 0.000 0.903 405 R HN 0.611 nan 8.270 nan 0.000 0.452 406 M N -0.871 118.734 119.600 0.009 0.000 2.115 406 M HA -0.210 4.270 4.480 -0.000 0.000 0.258 406 M C 1.978 178.281 176.300 0.004 0.000 1.071 406 M CA 2.256 57.562 55.300 0.010 0.000 1.100 406 M CB -0.249 32.361 32.600 0.017 0.000 1.292 406 M HN 0.134 nan 8.290 nan 0.000 0.415 407 V N 0.474 120.392 119.914 0.006 0.000 2.231 407 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 407 V C 2.317 178.408 176.094 -0.005 0.000 1.054 407 V CA 2.394 64.695 62.300 0.001 0.000 1.015 407 V CB -1.037 30.793 31.823 0.012 0.000 0.638 407 V HN 0.485 nan 8.190 nan 0.000 0.444 408 R N 0.036 120.536 120.500 -0.000 0.000 2.113 408 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 408 R C 2.084 178.375 176.300 -0.015 0.000 1.142 408 R CA 2.070 58.168 56.100 -0.004 0.000 0.953 408 R CB -0.668 29.630 30.300 -0.004 0.000 0.860 408 R HN 0.623 nan 8.270 nan 0.000 0.438 409 D N -0.050 120.341 120.400 -0.015 0.000 2.123 409 D HA -0.091 4.549 4.640 -0.000 0.000 0.200 409 D C 2.093 178.386 176.300 -0.012 0.000 0.976 409 D CA 1.048 55.035 54.000 -0.021 0.000 0.831 409 D CB -0.183 40.607 40.800 -0.016 0.000 0.974 409 D HN 0.040 nan 8.370 nan 0.000 0.469 410 V N 1.356 121.271 119.914 0.001 0.000 2.237 410 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 410 V C 2.839 178.949 176.094 0.025 0.000 1.046 410 V CA 1.432 63.751 62.300 0.033 0.000 1.007 410 V CB -0.786 31.029 31.823 -0.014 0.000 0.638 410 V HN 0.267 nan 8.190 nan 0.000 0.445 411 C N -0.136 119.136 119.300 -0.047 0.000 2.413 411 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 411 C C 3.142 178.107 174.990 -0.042 0.000 1.265 411 C CA 1.330 60.291 59.018 -0.095 0.000 1.752 411 C CB -1.267 26.430 27.740 -0.073 0.000 1.998 411 C HN 0.604 nan 8.230 nan 0.000 0.489 412 S N 0.340 116.037 115.700 -0.005 0.000 2.356 412 S HA -0.203 4.267 4.470 -0.000 0.000 0.223 412 S C 1.938 176.543 174.600 0.007 0.000 1.032 412 S CA 1.473 59.690 58.200 0.028 0.000 1.005 412 S CB -0.354 62.810 63.200 -0.059 0.000 0.867 412 S HN 0.694 nan 8.310 nan 0.000 0.449 413 K N -0.260 120.117 120.400 -0.037 0.000 2.089 413 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 413 K C 1.396 177.835 176.600 -0.269 0.000 1.048 413 K CA 1.725 57.933 56.287 -0.131 0.000 0.926 413 K CB -0.176 32.262 32.500 -0.103 0.000 0.714 413 K HN 0.425 nan 8.250 nan 0.000 0.448 414 Y N -0.929 119.251 120.300 -0.201 0.000 2.481 414 Y HA 0.205 4.755 4.550 0.000 0.000 0.258 414 Y C 1.624 177.356 175.900 -0.280 0.000 1.103 414 Y CA 0.010 57.947 58.100 -0.271 0.000 1.287 414 Y CB 0.538 38.744 38.460 -0.424 0.000 1.108 414 Y HN -0.010 nan 8.280 nan 0.000 0.529 415 I N -2.398 118.104 120.570 -0.113 0.000 3.136 415 I HA -0.083 4.087 4.170 -0.000 0.000 0.262 415 I C 0.198 176.281 176.117 -0.057 0.000 1.132 415 I CA -0.096 61.085 61.300 -0.199 0.000 1.450 415 I CB -0.164 37.609 38.000 -0.379 0.000 1.315 415 I HN -0.127 nan 8.210 nan 0.000 0.460 416 Y N 4.284 124.541 120.300 -0.071 0.000 2.846 416 Y HA -0.201 4.349 4.550 -0.000 0.000 0.352 416 Y C 0.577 176.486 175.900 0.015 0.000 1.298 416 Y CA 0.642 58.748 58.100 0.010 0.000 1.634 416 Y CB -0.369 38.100 38.460 0.015 0.000 1.214 416 Y HN 0.216 nan 8.280 nan 0.000 0.529 417 D N 2.936 123.161 120.400 -0.290 0.000 2.699 417 D HA -0.211 4.429 4.640 -0.000 0.000 0.239 417 D C -1.119 175.151 176.300 -0.050 0.000 1.136 417 D CA 0.620 54.516 54.000 -0.173 0.000 0.668 417 D CB -0.562 40.136 40.800 -0.170 0.000 1.060 417 D HN 0.336 nan 8.370 nan 0.000 0.429 418 K N 0.130 120.520 120.400 -0.016 0.000 2.221 418 K HA 0.428 4.748 4.320 -0.000 0.000 0.258 418 K C 0.063 176.711 176.600 0.079 0.000 0.944 418 K CA -0.580 55.713 56.287 0.010 0.000 0.823 418 K CB 1.486 33.967 32.500 -0.032 0.000 1.113 418 K HN 0.151 nan 8.250 nan 0.000 0.431 419 C N 4.889 124.267 119.300 0.130 0.000 2.651 419 C HA 0.203 4.663 4.460 -0.000 0.000 0.410 419 C C -1.354 173.836 174.990 0.332 0.000 1.372 419 C CA -0.957 58.207 59.018 0.243 0.000 1.707 419 C CB -0.785 27.111 27.740 0.261 0.000 2.501 419 C HN 0.528 nan 8.230 nan 0.000 0.598 420 P HA 0.501 nan 4.420 nan 0.000 0.283 420 P C -1.082 176.470 177.300 0.420 0.000 1.278 420 P CA -0.302 63.027 63.100 0.381 0.000 0.834 420 P CB 1.276 33.138 31.700 0.271 0.000 1.150 421 A N 1.518 124.540 122.820 0.338 0.000 2.276 421 A HA 0.591 4.911 4.320 -0.000 0.000 0.316 421 A C -0.888 176.761 177.584 0.108 0.000 1.229 421 A CA -0.503 51.610 52.037 0.126 0.000 0.851 421 A CB -0.088 18.914 19.000 0.004 0.000 1.165 421 A HN 0.526 nan 8.150 nan 0.000 0.513 422 L N 2.411 123.682 121.223 0.080 0.000 2.385 422 L HA 0.827 5.167 4.340 -0.000 0.000 0.273 422 L C -0.231 176.635 176.870 -0.007 0.000 0.990 422 L CA -0.016 54.852 54.840 0.048 0.000 0.821 422 L CB 1.925 44.064 42.059 0.133 0.000 1.279 422 L HN 0.894 nan 8.230 nan 0.000 0.412 423 A N 4.127 126.929 122.820 -0.029 0.000 2.385 423 A HA 0.938 5.258 4.320 -0.000 0.000 0.290 423 A C -1.153 176.427 177.584 -0.007 0.000 1.094 423 A CA 0.038 52.066 52.037 -0.014 0.000 0.729 423 A CB 1.252 20.263 19.000 0.018 0.000 1.194 423 A HN 1.042 nan 8.150 nan 0.000 0.442 424 A N 1.666 124.488 122.820 0.004 0.000 2.374 424 A HA 0.857 5.177 4.320 -0.000 0.000 0.317 424 A C -0.962 176.660 177.584 0.063 0.000 1.094 424 A CA -0.588 51.457 52.037 0.013 0.000 0.765 424 A CB 1.575 20.572 19.000 -0.005 0.000 1.268 424 A HN 1.445 nan 8.150 nan 0.000 0.438 425 V N 1.037 121.008 119.914 0.094 0.000 2.733 425 V HA 0.859 4.979 4.120 -0.000 0.000 0.306 425 V C 0.594 176.762 176.094 0.123 0.000 1.084 425 V CA 0.445 62.819 62.300 0.122 0.000 0.905 425 V CB 0.953 32.858 31.823 0.136 0.000 1.010 425 V HN 2.355 nan 8.190 nan 0.000 0.424 426 G N 5.390 114.249 108.800 0.098 0.000 2.295 426 G HA2 0.008 3.968 3.960 -0.000 0.000 0.195 426 G HA3 0.008 3.968 3.960 -0.000 0.000 0.195 426 G C -2.823 172.119 174.900 0.070 0.000 1.269 426 G CA -0.027 45.131 45.100 0.097 0.000 1.170 426 G HN 0.574 nan 8.290 nan 0.000 0.511 427 P HA 0.256 nan 4.420 nan 0.000 0.236 427 P C 1.054 178.386 177.300 0.052 0.000 1.709 427 P CA -0.130 63.002 63.100 0.054 0.000 0.942 427 P CB -0.925 30.808 31.700 0.056 0.000 1.615 428 I N -2.535 118.066 120.570 0.051 0.000 2.848 428 I HA 0.121 4.291 4.170 -0.000 0.000 0.274 428 I C 1.113 177.254 176.117 0.039 0.000 1.049 428 I CA 0.153 61.481 61.300 0.047 0.000 2.038 428 I CB -0.687 37.337 38.000 0.041 0.000 1.403 428 I HN -0.037 nan 8.210 nan 0.000 0.847 429 E N 1.706 121.928 120.200 0.036 0.000 2.140 429 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 429 E C 2.051 178.668 176.600 0.028 0.000 0.973 429 E CA 0.368 56.785 56.400 0.028 0.000 0.829 429 E CB 0.060 29.773 29.700 0.023 0.000 0.781 429 E HN 0.764 nan 8.360 nan 0.000 0.466 430 Q N 0.330 120.150 119.800 0.033 0.000 2.181 430 Q HA -0.139 4.201 4.340 -0.000 0.000 0.205 430 Q C 0.347 176.368 176.000 0.035 0.000 0.980 430 Q CA 0.653 56.474 55.803 0.030 0.000 0.862 430 Q CB 0.001 28.760 28.738 0.035 0.000 0.905 430 Q HN 0.201 nan 8.270 nan 0.000 0.429 431 L N 0.566 121.820 121.223 0.052 0.000 2.276 431 L HA 0.288 4.628 4.340 -0.000 0.000 0.286 431 L C -0.585 176.311 176.870 0.043 0.000 1.061 431 L CA 0.234 55.110 54.840 0.059 0.000 0.807 431 L CB 1.476 43.586 42.059 0.086 0.000 1.177 431 L HN 0.120 nan 8.230 nan 0.000 0.429 432 L N 3.947 125.191 121.223 0.035 0.000 3.631 432 L HA 0.513 4.853 4.340 -0.000 0.000 0.346 432 L C -1.325 175.568 176.870 0.038 0.000 1.329 432 L CA 0.147 55.006 54.840 0.032 0.000 1.018 432 L CB 0.257 42.329 42.059 0.022 0.000 1.412 432 L HN 0.807 nan 8.230 nan 0.000 0.618 433 D N -2.372 118.053 120.400 0.043 0.000 2.738 433 D HA 0.136 4.776 4.640 -0.000 0.000 0.218 433 D C 0.369 176.709 176.300 0.068 0.000 1.345 433 D CA -0.445 53.590 54.000 0.058 0.000 0.943 433 D CB 1.027 41.848 40.800 0.035 0.000 1.514 433 D HN 0.012 nan 8.370 nan 0.000 0.585 434 Y N 4.227 124.538 120.300 0.018 0.000 2.053 434 Y HA -0.259 4.291 4.550 0.000 0.000 0.277 434 Y C 1.777 177.701 175.900 0.041 0.000 1.159 434 Y CA 1.982 60.098 58.100 0.027 0.000 1.125 434 Y CB -0.197 38.273 38.460 0.016 0.000 0.969 434 Y HN 0.479 nan 8.280 nan 0.000 0.492 435 N N 0.263 119.026 118.700 0.104 0.000 2.023 435 N HA -0.262 4.478 4.740 -0.000 0.000 0.200 435 N C 1.893 177.376 175.510 -0.045 0.000 1.048 435 N CA 1.932 55.005 53.050 0.038 0.000 0.872 435 N CB -0.503 38.030 38.487 0.076 0.000 1.070 435 N HN 0.283 nan 8.380 nan 0.000 0.441 436 R N 0.902 121.388 120.500 -0.023 0.000 2.153 436 R HA -0.123 4.217 4.340 -0.000 0.000 0.252 436 R C 2.307 178.568 176.300 -0.066 0.000 1.158 436 R CA 0.906 56.982 56.100 -0.039 0.000 0.975 436 R CB -1.041 29.240 30.300 -0.031 0.000 0.871 436 R HN 0.470 nan 8.270 nan 0.000 0.450 437 I N -0.203 120.301 120.570 -0.111 0.000 2.286 437 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 437 I C 2.600 178.622 176.117 -0.159 0.000 1.104 437 I CA 0.874 62.099 61.300 -0.125 0.000 1.397 437 I CB -0.281 37.617 38.000 -0.170 0.000 1.072 437 I HN 0.016 nan 8.210 nan 0.000 0.417 438 R N 1.542 121.868 120.500 -0.291 0.000 2.094 438 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 438 R C 2.307 178.642 176.300 0.058 0.000 1.137 438 R CA 2.239 58.239 56.100 -0.167 0.000 0.943 438 R CB -0.865 29.348 30.300 -0.144 0.000 0.850 438 R HN 0.184 nan 8.270 nan 0.000 0.433 439 S N -0.737 114.994 115.700 0.052 0.000 2.423 439 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 439 S C 1.589 176.004 174.600 -0.309 0.000 1.028 439 S CA 1.277 59.483 58.200 0.010 0.000 1.000 439 S CB -0.470 62.714 63.200 -0.027 0.000 0.797 439 S HN 0.687 nan 8.310 nan 0.000 0.487 440 G N 0.050 108.772 108.800 -0.130 0.000 3.181 440 G HA2 0.107 4.067 3.960 -0.000 0.000 0.219 440 G HA3 0.107 4.067 3.960 -0.000 0.000 0.219 440 G C 0.722 175.598 174.900 -0.039 0.000 1.182 440 G CA -0.119 44.923 45.100 -0.096 0.000 0.791 440 G HN 0.330 nan 8.290 nan 0.000 0.537 441 M N 0.591 120.191 119.600 -0.001 0.000 2.493 441 M HA 0.312 4.792 4.480 -0.000 0.000 0.244 441 M C -0.593 175.700 176.300 -0.012 0.000 1.182 441 M CA -0.346 55.004 55.300 0.084 0.000 0.981 441 M CB -1.028 31.648 32.600 0.126 0.000 1.551 441 M HN 0.464 nan 8.290 nan 0.000 0.476 442 Y N -3.937 116.249 120.300 -0.190 0.000 2.474 442 Y HA 0.448 4.998 4.550 0.000 0.000 0.326 442 Y C -0.911 175.112 175.900 0.205 0.000 1.160 442 Y CA -1.822 56.095 58.100 -0.305 0.000 1.056 442 Y CB 0.196 38.380 38.460 -0.459 0.000 1.330 442 Y HN 0.281 nan 8.280 nan 0.000 0.447 443 W N 4.476 125.917 121.300 0.235 0.000 3.106 443 W HA 0.116 4.776 4.660 0.000 0.000 0.454 443 W C -1.137 175.434 176.519 0.086 0.000 1.826 443 W CA 0.803 58.268 57.345 0.199 0.000 0.467 443 W CB -1.195 28.356 29.460 0.152 0.000 2.861 443 W HN 1.710 nan 8.180 nan 0.000 0.434 444 I N 0.000 120.487 120.570 -0.138 0.000 2.984 444 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 444 I CA 0.000 61.141 61.300 -0.265 0.000 1.566 444 I CB 0.000 37.906 38.000 -0.158 0.000 1.214 444 I HN 0.000 nan 8.210 nan 0.000 0.494