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 2e2m_1_J DATA FIRST_RESID 4 DATA SEQUENCE SIPLIGERFP EMEVTTDHGV IKLPDHYVSQ GKWFVLFSHP ADFTPVXTTE DATA SEQUENCE FVSFARRYED FQRLGVDLIG LSVDSVFSHI KWKEWIERHI GVRIPFPIIA DATA SEQUENCE DPQGTVARRL GLLXXXXATH TVRGVFIVDA RGVIRTMLYY PMELGRLVDE DATA SEQUENCE ILRIVKALKL GDSLKRAVPA DWPNNEIIGE GLIVPPPTTE DQARARMESG DATA SEQUENCE QYRSLDWWFC WDTPASRDDV EEARRYLRRA AEKPAKLLYE EA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.608 174.600 0.013 0.000 1.055 4 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 4 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 5 I N 0.324 120.909 120.570 0.025 0.000 2.677 5 I HA 0.809 4.958 4.170 -0.035 0.000 0.305 5 I C -2.592 173.566 176.117 0.070 0.000 0.988 5 I CA -2.258 59.084 61.300 0.070 0.000 1.260 5 I CB -0.064 37.991 38.000 0.091 0.000 1.410 5 I HN 0.110 nan 8.210 nan 0.000 0.523 6 P HA 0.249 nan 4.420 nan 0.000 0.276 6 P C -0.707 176.654 177.300 0.102 0.000 1.253 6 P CA -0.337 62.811 63.100 0.081 0.000 0.766 6 P CB 0.393 32.135 31.700 0.070 0.000 0.845 7 L N 3.732 124.991 121.223 0.060 0.000 2.473 7 L HA 0.161 4.480 4.340 -0.035 0.000 0.268 7 L C 1.041 177.942 176.870 0.050 0.000 1.215 7 L CA -0.217 54.652 54.840 0.048 0.000 0.823 7 L CB -0.315 41.761 42.059 0.028 0.000 1.099 7 L HN 0.377 nan 8.230 nan 0.000 0.483 8 I N 1.003 121.594 120.570 0.034 0.000 2.618 8 I HA 0.236 4.385 4.170 -0.035 0.000 0.284 8 I C 1.279 177.407 176.117 0.017 0.000 1.146 8 I CA 0.816 62.130 61.300 0.022 0.000 1.425 8 I CB 0.247 38.252 38.000 0.008 0.000 1.383 8 I HN 0.849 nan 8.210 nan 0.000 0.562 9 G N 3.528 112.336 108.800 0.014 0.000 2.194 9 G HA2 -0.202 3.737 3.960 -0.035 0.000 0.236 9 G HA3 -0.202 3.737 3.960 -0.035 0.000 0.236 9 G C 0.098 175.006 174.900 0.012 0.000 0.987 9 G CA -0.398 44.705 45.100 0.005 0.000 0.635 9 G HN 0.645 nan 8.290 nan 0.000 0.520 10 E N 0.181 120.397 120.200 0.028 0.000 2.314 10 E HA 0.488 4.817 4.350 -0.035 0.000 0.262 10 E C 0.429 177.058 176.600 0.050 0.000 1.093 10 E CA -0.883 55.536 56.400 0.033 0.000 0.908 10 E CB 0.807 30.527 29.700 0.033 0.000 1.091 10 E HN 0.094 nan 8.360 nan 0.000 0.425 11 R N 1.730 122.260 120.500 0.049 0.000 2.389 11 R HA 0.098 4.416 4.340 -0.035 0.000 0.295 11 R C -0.607 175.765 176.300 0.120 0.000 1.075 11 R CA -0.262 55.886 56.100 0.081 0.000 1.005 11 R CB 0.181 30.518 30.300 0.061 0.000 0.987 11 R HN 0.434 nan 8.270 nan 0.000 0.452 12 F N 6.532 126.509 119.950 0.044 0.000 2.612 12 F HA 0.061 4.566 4.527 -0.038 0.000 0.389 12 F C -1.575 174.256 175.800 0.051 0.000 1.055 12 F CA -1.064 56.976 58.000 0.068 0.000 1.232 12 F CB 0.394 39.474 39.000 0.132 0.000 1.044 12 F HN 0.431 nan 8.300 nan 0.000 0.560 13 P HA -0.091 nan 4.420 nan 0.000 0.260 13 P C -1.019 176.226 177.300 -0.091 0.000 1.172 13 P CA 0.266 63.195 63.100 -0.285 0.000 0.760 13 P CB 0.421 31.864 31.700 -0.430 0.000 0.773 14 E N 4.470 124.670 120.200 0.000 0.000 2.351 14 E HA 0.288 4.617 4.350 -0.035 0.000 0.266 14 E C -0.227 176.387 176.600 0.024 0.000 1.031 14 E CA 0.322 56.753 56.400 0.051 0.000 0.911 14 E CB -0.212 29.508 29.700 0.034 0.000 0.986 14 E HN 0.351 nan 8.360 nan 0.000 0.446 15 M N 1.456 121.089 119.600 0.054 0.000 2.562 15 M HA 0.478 4.936 4.480 -0.035 0.000 0.281 15 M C -1.218 175.097 176.300 0.025 0.000 1.195 15 M CA -0.805 54.511 55.300 0.027 0.000 0.888 15 M CB 1.876 34.485 32.600 0.015 0.000 1.731 15 M HN 0.123 nan 8.290 nan 0.000 0.493 16 E N 1.907 122.107 120.200 0.001 0.000 2.175 16 E HA 0.665 4.994 4.350 -0.035 0.000 0.278 16 E C -0.982 175.604 176.600 -0.023 0.000 0.969 16 E CA -0.888 55.501 56.400 -0.018 0.000 0.796 16 E CB 2.814 32.501 29.700 -0.023 0.000 1.104 16 E HN 0.610 nan 8.360 nan 0.000 0.395 17 V N -0.188 119.701 119.914 -0.042 0.000 3.040 17 V HA 0.603 4.702 4.120 -0.035 0.000 0.312 17 V C -0.314 175.744 176.094 -0.060 0.000 1.115 17 V CA -0.796 61.479 62.300 -0.042 0.000 0.998 17 V CB 2.027 33.829 31.823 -0.034 0.000 1.042 17 V HN 0.528 nan 8.190 nan 0.000 0.433 18 T N 2.958 117.483 114.554 -0.048 0.000 2.749 18 T HA 0.656 4.985 4.350 -0.035 0.000 0.287 18 T C 0.202 174.876 174.700 -0.042 0.000 0.970 18 T CA 0.039 62.106 62.100 -0.056 0.000 0.980 18 T CB 0.876 69.706 68.868 -0.063 0.000 0.924 18 T HN 1.234 nan 8.240 nan 0.000 0.456 19 T N -1.096 113.429 114.554 -0.048 0.000 2.950 19 T HA 0.390 4.719 4.350 -0.035 0.000 0.288 19 T C 0.668 175.376 174.700 0.014 0.000 1.035 19 T CA -0.968 61.119 62.100 -0.021 0.000 1.028 19 T CB 1.332 70.153 68.868 -0.078 0.000 1.109 19 T HN 0.440 nan 8.240 nan 0.000 0.514 20 D N -1.121 119.318 120.400 0.066 0.000 2.371 20 D HA -0.069 4.550 4.640 -0.035 0.000 0.234 20 D C 0.981 177.371 176.300 0.150 0.000 1.049 20 D CA 0.633 54.684 54.000 0.084 0.000 0.907 20 D CB -0.545 40.316 40.800 0.103 0.000 0.891 20 D HN 0.818 nan 8.370 nan 0.000 0.531 21 H N -1.000 118.024 119.070 -0.076 0.000 2.729 21 H HA 0.382 4.917 4.556 -0.035 0.000 0.263 21 H C 1.146 176.425 175.328 -0.082 0.000 0.961 21 H CA 0.221 56.224 56.048 -0.076 0.000 1.217 21 H CB 1.290 31.003 29.762 -0.081 0.000 1.447 21 H HN 0.325 nan 8.280 nan 0.000 0.496 22 G N 0.492 109.309 108.800 0.028 0.000 2.302 22 G HA2 -0.039 3.900 3.960 -0.035 0.000 0.264 22 G HA3 -0.039 3.900 3.960 -0.035 0.000 0.264 22 G C -1.654 173.204 174.900 -0.071 0.000 1.335 22 G CA -0.574 44.506 45.100 -0.033 0.000 0.982 22 G HN 0.011 nan 8.290 nan 0.000 0.473 23 V N 1.417 121.279 119.914 -0.087 0.000 2.370 23 V HA 0.648 4.747 4.120 -0.035 0.000 0.279 23 V C 0.414 176.411 176.094 -0.162 0.000 1.029 23 V CA -0.213 62.025 62.300 -0.103 0.000 0.870 23 V CB 0.668 32.449 31.823 -0.070 0.000 0.984 23 V HN 0.900 nan 8.190 nan 0.000 0.451 24 I N 1.701 122.143 120.570 -0.213 0.000 2.608 24 I HA 0.648 4.797 4.170 -0.035 0.000 0.295 24 I C -0.444 175.560 176.117 -0.188 0.000 1.049 24 I CA -1.012 60.103 61.300 -0.308 0.000 1.063 24 I CB 1.853 39.452 38.000 -0.669 0.000 1.248 24 I HN 0.394 nan 8.210 nan 0.000 0.424 25 K N 5.507 125.828 120.400 -0.131 0.000 2.258 25 K HA 0.538 4.836 4.320 -0.035 0.000 0.284 25 K C -1.284 175.277 176.600 -0.065 0.000 1.051 25 K CA -0.471 55.778 56.287 -0.063 0.000 0.923 25 K CB 0.846 33.330 32.500 -0.027 0.000 1.046 25 K HN 0.661 nan 8.250 nan 0.000 0.474 26 L N 7.120 128.333 121.223 -0.017 0.000 2.317 26 L HA 0.369 4.687 4.340 -0.035 0.000 0.281 26 L C -1.609 175.364 176.870 0.172 0.000 1.024 26 L CA -1.975 52.870 54.840 0.009 0.000 0.810 26 L CB 1.863 43.958 42.059 0.060 0.000 1.240 26 L HN 0.615 nan 8.230 nan 0.000 0.427 27 P HA 0.079 nan 4.420 nan 0.000 0.262 27 P C 0.202 177.525 177.300 0.038 0.000 1.304 27 P CA 0.003 63.134 63.100 0.052 0.000 0.859 27 P CB 0.401 32.273 31.700 0.286 0.000 1.310 28 D N 0.053 120.472 120.400 0.032 0.000 2.133 28 D HA -0.242 4.377 4.640 -0.035 0.000 0.192 28 D C 1.836 178.109 176.300 -0.045 0.000 1.001 28 D CA 1.536 55.542 54.000 0.009 0.000 0.844 28 D CB -1.176 39.629 40.800 0.007 0.000 0.944 28 D HN 0.316 nan 8.370 nan 0.000 0.447 29 H N -1.103 117.828 119.070 -0.231 0.000 2.390 29 H HA -0.189 4.345 4.556 -0.036 0.000 0.298 29 H C 1.536 176.608 175.328 -0.427 0.000 1.106 29 H CA 1.758 57.573 56.048 -0.389 0.000 1.297 29 H CB -0.235 29.159 29.762 -0.613 0.000 1.375 29 H HN 0.331 nan 8.280 nan 0.000 0.509 30 Y N -1.809 118.400 120.300 -0.151 0.000 2.397 30 Y HA 0.016 4.546 4.550 -0.033 0.000 0.292 30 Y C 2.589 178.469 175.900 -0.033 0.000 1.115 30 Y CA 0.533 58.565 58.100 -0.112 0.000 1.208 30 Y CB 0.193 38.614 38.460 -0.065 0.000 1.046 30 Y HN 0.044 nan 8.280 nan 0.000 0.552 31 V N -0.832 119.148 119.914 0.110 0.000 2.427 31 V HA -0.251 3.848 4.120 -0.035 0.000 0.248 31 V C 2.088 178.195 176.094 0.021 0.000 1.051 31 V CA 2.054 64.397 62.300 0.073 0.000 1.048 31 V CB -0.748 31.113 31.823 0.064 0.000 0.666 31 V HN 0.343 nan 8.190 nan 0.000 0.456 32 S N -0.056 115.625 115.700 -0.031 0.000 2.420 32 S HA -0.285 4.164 4.470 -0.035 0.000 0.237 32 S C 1.820 176.392 174.600 -0.046 0.000 1.023 32 S CA 1.564 59.732 58.200 -0.053 0.000 0.991 32 S CB -0.301 62.836 63.200 -0.105 0.000 0.792 32 S HN 0.737 nan 8.310 nan 0.000 0.488 33 Q N -0.250 119.523 119.800 -0.046 0.000 2.356 33 Q HA 0.302 4.621 4.340 -0.035 0.000 0.205 33 Q C 1.148 177.176 176.000 0.046 0.000 0.901 33 Q CA 0.288 56.082 55.803 -0.014 0.000 0.938 33 Q CB 0.392 29.110 28.738 -0.033 0.000 1.081 33 Q HN 0.562 nan 8.270 nan 0.000 0.517 34 G N 1.801 110.641 108.800 0.066 0.000 2.198 34 G HA2 -0.262 3.676 3.960 -0.035 0.000 0.257 34 G HA3 -0.262 3.676 3.960 -0.035 0.000 0.257 34 G C -0.339 174.662 174.900 0.169 0.000 1.042 34 G CA 0.155 45.315 45.100 0.099 0.000 0.791 34 G HN 0.072 nan 8.290 nan 0.000 0.502 35 K N -0.955 119.564 120.400 0.199 0.000 2.207 35 K HA 0.633 4.932 4.320 -0.035 0.000 0.255 35 K C -0.009 176.792 176.600 0.335 0.000 0.941 35 K CA -0.789 55.671 56.287 0.288 0.000 0.825 35 K CB 0.710 33.371 32.500 0.268 0.000 1.119 35 K HN 0.194 nan 8.250 nan 0.000 0.430 36 W N 3.749 125.093 121.300 0.072 0.000 2.184 36 W HA 0.300 4.937 4.660 -0.039 0.000 0.338 36 W C 0.006 176.514 176.519 -0.017 0.000 1.257 36 W CA 0.024 57.373 57.345 0.006 0.000 1.243 36 W CB 0.159 29.605 29.460 -0.023 0.000 1.122 36 W HN 0.409 nan 8.180 nan 0.000 0.585 37 F N -0.004 119.892 119.950 -0.090 0.000 2.591 37 F HA 0.740 5.247 4.527 -0.033 0.000 0.309 37 F C -1.538 174.113 175.800 -0.248 0.000 1.098 37 F CA -1.715 56.060 58.000 -0.374 0.000 0.937 37 F CB 0.663 39.059 39.000 -1.006 0.000 1.250 37 F HN -0.052 nan 8.300 nan 0.000 0.447 38 V N 4.960 124.785 119.914 -0.148 0.000 2.328 38 V HA 0.367 4.466 4.120 -0.035 0.000 0.278 38 V C -0.391 175.689 176.094 -0.023 0.000 1.021 38 V CA -0.621 61.620 62.300 -0.098 0.000 0.838 38 V CB 1.321 33.099 31.823 -0.075 0.000 0.999 38 V HN 0.887 nan 8.190 nan 0.000 0.447 39 L N 7.344 128.580 121.223 0.022 0.000 2.264 39 L HA 0.670 4.989 4.340 -0.035 0.000 0.289 39 L C -0.966 175.951 176.870 0.079 0.000 1.044 39 L CA -0.383 54.424 54.840 -0.055 0.000 0.807 39 L CB 0.634 42.705 42.059 0.020 0.000 1.192 39 L HN 0.686 nan 8.230 nan 0.000 0.425 40 F N 2.352 122.264 119.950 -0.063 0.000 2.507 40 F HA 0.662 5.168 4.527 -0.036 0.000 0.328 40 F C -0.035 175.728 175.800 -0.062 0.000 1.136 40 F CA -0.856 57.095 58.000 -0.081 0.000 0.930 40 F CB 0.955 39.813 39.000 -0.236 0.000 1.166 40 F HN 0.369 nan 8.300 nan 0.000 0.436 41 S N 2.556 118.279 115.700 0.039 0.000 2.616 41 S HA 0.600 5.049 4.470 -0.035 0.000 0.277 41 S C -1.034 173.447 174.600 -0.199 0.000 1.234 41 S CA -0.607 57.606 58.200 0.022 0.000 1.028 41 S CB 1.026 64.305 63.200 0.131 0.000 0.988 41 S HN 0.793 nan 8.310 nan 0.000 0.522 42 H N 0.569 119.751 119.070 0.188 0.000 2.851 42 H HA 0.322 4.858 4.556 -0.033 0.000 0.372 42 H C -2.275 173.137 175.328 0.140 0.000 1.158 42 H CA -1.704 54.447 56.048 0.171 0.000 1.159 42 H CB 1.974 31.852 29.762 0.194 0.000 1.757 42 H HN 0.363 nan 8.280 nan 0.000 0.546 43 P HA -0.034 nan 4.420 nan 0.000 0.215 43 P C -0.158 177.197 177.300 0.092 0.000 1.157 43 P CA 1.295 64.473 63.100 0.130 0.000 0.863 43 P CB 0.648 32.420 31.700 0.120 0.000 0.787 44 A N -1.835 121.026 122.820 0.068 0.000 2.612 44 A HA 0.479 4.777 4.320 -0.035 0.000 0.293 44 A C -1.416 175.987 177.584 -0.301 0.000 1.075 44 A CA -0.622 51.388 52.037 -0.045 0.000 0.680 44 A CB 0.433 19.395 19.000 -0.063 0.000 1.279 44 A HN -0.181 nan 8.150 nan 0.000 0.411 45 D N -0.323 119.792 120.400 -0.474 0.000 2.360 45 D HA 0.518 5.137 4.640 -0.035 0.000 0.242 45 D C 0.009 175.592 176.300 -1.196 0.000 1.184 45 D CA 0.424 53.599 54.000 -1.375 0.000 0.930 45 D CB -0.168 40.209 40.800 -0.704 0.000 1.161 45 D HN 0.494 nan 8.370 nan 0.000 0.447 46 F N -1.238 117.527 119.950 -1.976 0.000 2.943 46 F HA -0.227 4.279 4.527 -0.035 0.000 0.258 46 F C 0.287 175.779 175.800 -0.513 0.000 0.995 46 F CA 0.456 57.878 58.000 -0.963 0.000 0.896 46 F CB -2.067 36.560 39.000 -0.622 0.000 0.821 46 F HN 0.160 nan 8.300 nan 0.000 0.828 47 T N -2.244 112.146 114.554 -0.273 0.000 2.848 47 T HA 0.506 4.835 4.350 -0.035 0.000 0.285 47 T C -1.215 173.527 174.700 0.071 0.000 0.995 47 T CA -1.740 60.321 62.100 -0.065 0.000 0.970 47 T CB 2.862 71.697 68.868 -0.056 0.000 0.976 47 T HN -0.124 nan 8.240 nan 0.000 0.441 48 P HA -0.058 nan 4.420 nan 0.000 0.215 48 P C 1.051 178.407 177.300 0.095 0.000 1.157 48 P CA 0.442 63.588 63.100 0.077 0.000 0.868 48 P CB -0.076 31.654 31.700 0.050 0.000 0.788 52 T N 1.492 116.105 114.554 0.098 0.000 2.833 52 T HA -0.054 4.275 4.350 -0.035 0.000 0.269 52 T C 1.540 176.293 174.700 0.089 0.000 1.054 52 T CA 1.803 63.961 62.100 0.097 0.000 1.135 52 T CB -0.323 68.590 68.868 0.074 0.000 0.869 52 T HN 0.476 nan 8.240 nan 0.000 0.466 53 E N 0.070 120.310 120.200 0.067 0.000 2.072 53 E HA 0.001 4.330 4.350 -0.035 0.000 0.191 53 E C 1.871 178.681 176.600 0.351 0.000 0.985 53 E CA 0.866 57.342 56.400 0.127 0.000 0.801 53 E CB -0.209 29.588 29.700 0.162 0.000 0.750 53 E HN 0.438 nan 8.360 nan 0.000 0.452 54 F N 0.601 120.677 119.950 0.209 0.000 2.102 54 F HA -0.169 4.338 4.527 -0.034 0.000 0.298 54 F C 2.337 178.295 175.800 0.264 0.000 1.105 54 F CA 0.549 58.715 58.000 0.277 0.000 1.239 54 F CB -1.013 37.958 39.000 -0.047 0.000 0.991 54 F HN -0.125 nan 8.300 nan 0.000 0.474 55 V N -1.034 119.079 119.914 0.332 0.000 2.332 55 V HA -0.295 3.803 4.120 -0.035 0.000 0.248 55 V C 2.609 178.819 176.094 0.193 0.000 1.055 55 V CA 2.058 64.485 62.300 0.213 0.000 1.038 55 V CB -0.984 30.931 31.823 0.153 0.000 0.651 55 V HN 0.395 nan 8.190 nan 0.000 0.450 56 S N -0.793 114.994 115.700 0.146 0.000 2.368 56 S HA -0.155 4.294 4.470 -0.035 0.000 0.225 56 S C 1.850 176.458 174.600 0.012 0.000 1.030 56 S CA 1.571 59.782 58.200 0.018 0.000 0.999 56 S CB -0.408 62.723 63.200 -0.115 0.000 0.844 56 S HN 0.532 nan 8.310 nan 0.000 0.459 57 F N 1.647 121.659 119.950 0.105 0.000 2.234 57 F HA 0.052 4.556 4.527 -0.037 0.000 0.299 57 F C 2.519 178.508 175.800 0.315 0.000 1.087 57 F CA 0.850 58.913 58.000 0.105 0.000 1.340 57 F CB -0.441 38.431 39.000 -0.214 0.000 1.031 57 F HN 0.287 nan 8.300 nan 0.000 0.500 58 A N 0.182 123.318 122.820 0.528 0.000 1.898 58 A HA -0.138 4.160 4.320 -0.035 0.000 0.216 58 A C 2.187 179.944 177.584 0.287 0.000 1.181 58 A CA 1.131 53.408 52.037 0.401 0.000 0.620 58 A CB -0.524 18.609 19.000 0.222 0.000 0.819 58 A HN 0.262 nan 8.150 nan 0.000 0.442 59 R N -0.901 119.723 120.500 0.208 0.000 2.280 59 R HA 0.033 4.352 4.340 -0.035 0.000 0.207 59 R C 1.005 177.396 176.300 0.151 0.000 1.043 59 R CA 0.835 57.022 56.100 0.145 0.000 1.006 59 R CB -0.073 30.281 30.300 0.090 0.000 0.885 59 R HN 0.388 nan 8.270 nan 0.000 0.467 60 R N -0.949 119.674 120.500 0.204 0.000 2.546 60 R HA 0.061 4.380 4.340 -0.035 0.000 0.320 60 R C 0.710 177.200 176.300 0.317 0.000 1.021 60 R CA -0.220 55.975 56.100 0.158 0.000 1.088 60 R CB 0.203 30.525 30.300 0.036 0.000 1.278 60 R HN 0.142 nan 8.270 nan 0.000 0.557 61 Y N 1.551 122.010 120.300 0.266 0.000 2.114 61 Y HA -0.244 4.284 4.550 -0.036 0.000 0.284 61 Y C 2.120 178.168 175.900 0.245 0.000 1.143 61 Y CA 1.922 60.211 58.100 0.314 0.000 1.135 61 Y CB 0.245 38.859 38.460 0.257 0.000 0.980 61 Y HN -0.012 nan 8.280 nan 0.000 0.499 62 E N 0.222 120.549 120.200 0.212 0.000 2.204 62 E HA -0.156 4.172 4.350 -0.035 0.000 0.194 62 E C 1.623 178.229 176.600 0.011 0.000 0.989 62 E CA 1.434 57.886 56.400 0.086 0.000 0.824 62 E CB -0.277 29.500 29.700 0.128 0.000 0.756 62 E HN 0.489 nan 8.360 nan 0.000 0.477 63 D N -0.759 119.634 120.400 -0.011 0.000 2.117 63 D HA -0.156 4.463 4.640 -0.035 0.000 0.197 63 D C 1.493 177.669 176.300 -0.205 0.000 0.987 63 D CA 0.961 54.890 54.000 -0.118 0.000 0.829 63 D CB -0.311 40.353 40.800 -0.228 0.000 0.961 63 D HN 0.257 nan 8.370 nan 0.000 0.460 64 F N 0.869 120.747 119.950 -0.120 0.000 2.186 64 F HA -0.133 4.370 4.527 -0.039 0.000 0.299 64 F C 2.586 178.293 175.800 -0.156 0.000 1.090 64 F CA 0.639 58.551 58.000 -0.147 0.000 1.307 64 F CB -0.032 38.885 39.000 -0.139 0.000 1.019 64 F HN -0.131 nan 8.300 nan 0.000 0.489 65 Q N 0.428 120.206 119.800 -0.037 0.000 2.084 65 Q HA -0.166 4.152 4.340 -0.035 0.000 0.202 65 Q C 2.269 178.260 176.000 -0.015 0.000 0.978 65 Q CA 1.379 57.143 55.803 -0.065 0.000 0.844 65 Q CB -0.605 28.060 28.738 -0.121 0.000 0.898 65 Q HN 0.433 nan 8.270 nan 0.000 0.426 66 R N 0.158 120.648 120.500 -0.017 0.000 2.127 66 R HA -0.035 4.284 4.340 -0.035 0.000 0.238 66 R C 2.135 178.422 176.300 -0.021 0.000 1.134 66 R CA 0.736 56.830 56.100 -0.009 0.000 0.975 66 R CB -0.208 30.090 30.300 -0.004 0.000 0.865 66 R HN 0.235 nan 8.270 nan 0.000 0.447 67 L N -0.186 121.013 121.223 -0.040 0.000 2.591 67 L HA 0.134 4.453 4.340 -0.035 0.000 0.228 67 L C 0.832 177.649 176.870 -0.088 0.000 1.133 67 L CA 0.263 55.053 54.840 -0.084 0.000 0.880 67 L CB 0.083 42.064 42.059 -0.129 0.000 1.033 67 L HN 0.412 nan 8.230 nan 0.000 0.450 68 G N 0.923 109.716 108.800 -0.011 0.000 2.225 68 G HA2 -0.228 3.711 3.960 -0.035 0.000 0.264 68 G HA3 -0.228 3.711 3.960 -0.035 0.000 0.264 68 G C -0.174 174.790 174.900 0.107 0.000 1.060 68 G CA 0.143 45.271 45.100 0.046 0.000 0.833 68 G HN 0.141 nan 8.290 nan 0.000 0.498 69 V N 0.166 120.143 119.914 0.104 0.000 2.487 69 V HA 0.570 4.669 4.120 -0.035 0.000 0.298 69 V C -0.474 175.658 176.094 0.063 0.000 1.028 69 V CA -1.106 61.284 62.300 0.151 0.000 0.860 69 V CB 1.986 33.956 31.823 0.245 0.000 0.991 69 V HN 0.234 nan 8.190 nan 0.000 0.427 70 D N 3.544 123.952 120.400 0.014 0.000 2.217 70 D HA 0.679 5.298 4.640 -0.035 0.000 0.248 70 D C -0.404 175.787 176.300 -0.183 0.000 1.008 70 D CA -0.213 53.762 54.000 -0.042 0.000 0.914 70 D CB 2.108 42.959 40.800 0.086 0.000 1.182 70 D HN 0.317 nan 8.370 nan 0.000 0.451 71 L N 1.326 122.466 121.223 -0.139 0.000 2.331 71 L HA 0.640 4.958 4.340 -0.035 0.000 0.275 71 L C -0.232 176.509 176.870 -0.216 0.000 1.022 71 L CA -0.885 53.801 54.840 -0.257 0.000 0.812 71 L CB 1.686 43.470 42.059 -0.459 0.000 1.257 71 L HN 0.234 nan 8.230 nan 0.000 0.435 72 I N 0.848 121.152 120.570 -0.443 0.000 2.627 72 I HA 0.563 4.712 4.170 -0.035 0.000 0.288 72 I C -0.141 175.357 176.117 -1.032 0.000 1.202 72 I CA -0.127 60.892 61.300 -0.469 0.000 1.050 72 I CB 1.690 39.535 38.000 -0.258 0.000 1.264 72 I HN 0.615 nan 8.210 nan 0.000 0.429 73 G N 7.017 115.328 108.800 -0.816 0.000 2.502 73 G HA2 0.589 4.528 3.960 -0.035 0.000 0.305 73 G HA3 0.589 4.528 3.960 -0.035 0.000 0.305 73 G C -1.506 173.244 174.900 -0.249 0.000 1.190 73 G CA -0.525 44.126 45.100 -0.749 0.000 0.933 73 G HN 0.487 nan 8.290 nan 0.000 0.503 74 L N 0.510 121.737 121.223 0.006 0.000 2.470 74 L HA 0.719 5.038 4.340 -0.035 0.000 0.268 74 L C -1.063 175.972 176.870 0.275 0.000 0.964 74 L CA -0.510 54.393 54.840 0.104 0.000 0.839 74 L CB 1.473 43.561 42.059 0.049 0.000 1.276 74 L HN 0.589 nan 8.230 nan 0.000 0.403 75 S N 3.302 119.183 115.700 0.300 0.000 2.548 75 S HA 0.569 5.018 4.470 -0.035 0.000 0.276 75 S C -0.546 174.247 174.600 0.321 0.000 1.129 75 S CA -0.421 58.000 58.200 0.367 0.000 0.931 75 S CB 1.790 65.270 63.200 0.467 0.000 1.068 75 S HN 0.391 nan 8.310 nan 0.000 0.480 76 V N 4.345 124.380 119.914 0.202 0.000 1.973 76 V HA 0.338 4.437 4.120 -0.035 0.000 0.255 76 V C -0.224 175.917 176.094 0.079 0.000 1.605 76 V CA 0.214 62.582 62.300 0.113 0.000 1.542 76 V CB -1.412 30.451 31.823 0.067 0.000 1.504 76 V HN 0.786 nan 8.190 nan 0.000 0.505 77 D N -0.053 120.391 120.400 0.073 0.000 2.677 77 D HA 0.519 5.137 4.640 -0.035 0.000 0.298 77 D C -0.119 176.046 176.300 -0.226 0.000 1.250 77 D CA -0.357 53.626 54.000 -0.028 0.000 0.888 77 D CB 1.602 42.421 40.800 0.032 0.000 1.397 77 D HN 0.409 nan 8.370 nan 0.000 0.461 78 S N -0.827 114.746 115.700 -0.211 0.000 2.634 78 S HA 0.180 4.629 4.470 -0.035 0.000 0.261 78 S C 0.987 175.263 174.600 -0.541 0.000 1.271 78 S CA -0.669 57.371 58.200 -0.267 0.000 0.985 78 S CB 1.252 64.435 63.200 -0.029 0.000 0.968 78 S HN 0.305 nan 8.310 nan 0.000 0.568 79 V N 0.633 120.218 119.914 -0.548 0.000 2.548 79 V HA 0.007 4.105 4.120 -0.035 0.000 0.249 79 V C 1.674 177.579 176.094 -0.316 0.000 1.055 79 V CA 1.474 63.477 62.300 -0.495 0.000 1.065 79 V CB -1.067 30.442 31.823 -0.523 0.000 0.681 79 V HN 0.828 nan 8.190 nan 0.000 0.462 80 F N 0.002 119.955 119.950 0.004 0.000 2.186 80 F HA -0.095 4.411 4.527 -0.035 0.000 0.299 80 F C 2.854 178.728 175.800 0.123 0.000 1.090 80 F CA 1.445 59.481 58.000 0.060 0.000 1.307 80 F CB -1.001 38.024 39.000 0.042 0.000 1.019 80 F HN 0.165 nan 8.300 nan 0.000 0.489 81 S N -0.566 115.293 115.700 0.264 0.000 2.368 81 S HA -0.218 4.230 4.470 -0.035 0.000 0.225 81 S C 2.066 176.881 174.600 0.359 0.000 1.030 81 S CA 1.449 59.836 58.200 0.312 0.000 0.999 81 S CB -0.429 62.902 63.200 0.219 0.000 0.844 81 S HN 0.344 nan 8.310 nan 0.000 0.459 82 H N 1.358 120.537 119.070 0.181 0.000 2.290 82 H HA 0.020 4.555 4.556 -0.035 0.000 0.298 82 H C 2.124 177.540 175.328 0.145 0.000 1.087 82 H CA 1.716 57.875 56.048 0.185 0.000 1.291 82 H CB -0.815 29.002 29.762 0.093 0.000 1.369 82 H HN 0.447 nan 8.280 nan 0.000 0.492 83 I N 0.358 121.081 120.570 0.255 0.000 2.226 83 I HA -0.224 3.924 4.170 -0.035 0.000 0.245 83 I C 2.294 178.540 176.117 0.214 0.000 1.100 83 I CA 1.062 62.465 61.300 0.173 0.000 1.374 83 I CB -0.136 37.952 38.000 0.147 0.000 1.057 83 I HN 0.058 nan 8.210 nan 0.000 0.413 84 K N -0.093 120.491 120.400 0.305 0.000 2.097 84 K HA -0.206 4.093 4.320 -0.035 0.000 0.205 84 K C 1.806 178.688 176.600 0.469 0.000 1.050 84 K CA 1.162 57.689 56.287 0.400 0.000 0.938 84 K CB -0.514 32.278 32.500 0.486 0.000 0.718 84 K HN 0.402 nan 8.250 nan 0.000 0.442 85 W N 2.572 123.867 121.300 -0.008 0.000 2.354 85 W HA -0.115 4.522 4.660 -0.038 0.000 0.315 85 W C 1.792 178.287 176.519 -0.040 0.000 1.206 85 W CA 1.219 58.315 57.345 -0.415 0.000 1.290 85 W CB -0.391 28.663 29.460 -0.678 0.000 1.152 85 W HN -0.020 nan 8.180 nan 0.000 0.489 86 K N -0.071 120.338 120.400 0.014 0.000 2.103 86 K HA -0.236 4.062 4.320 -0.035 0.000 0.207 86 K C 2.053 178.671 176.600 0.029 0.000 1.048 86 K CA 1.774 57.985 56.287 -0.127 0.000 0.930 86 K CB -0.437 31.953 32.500 -0.184 0.000 0.716 86 K HN 0.238 nan 8.250 nan 0.000 0.444 87 E N -0.247 120.038 120.200 0.141 0.000 2.077 87 E HA -0.218 4.111 4.350 -0.035 0.000 0.193 87 E C 1.782 178.533 176.600 0.252 0.000 0.989 87 E CA 1.054 57.553 56.400 0.166 0.000 0.800 87 E CB -0.112 29.705 29.700 0.195 0.000 0.746 87 E HN 0.395 nan 8.360 nan 0.000 0.452 88 W N 1.183 122.609 121.300 0.210 0.000 2.358 88 W HA -0.171 4.468 4.660 -0.036 0.000 0.303 88 W C 1.827 178.498 176.519 0.253 0.000 1.208 88 W CA 1.637 59.162 57.345 0.300 0.000 1.274 88 W CB -0.156 29.524 29.460 0.368 0.000 1.138 88 W HN 0.031 nan 8.180 nan 0.000 0.515 89 I N 0.279 121.105 120.570 0.427 0.000 2.226 89 I HA -0.306 3.843 4.170 -0.035 0.000 0.245 89 I C 2.461 178.583 176.117 0.009 0.000 1.100 89 I CA 1.968 63.398 61.300 0.217 0.000 1.374 89 I CB -0.767 37.316 38.000 0.138 0.000 1.057 89 I HN 0.095 nan 8.210 nan 0.000 0.413 90 E N 1.123 121.322 120.200 -0.002 0.000 2.072 90 E HA -0.250 4.079 4.350 -0.035 0.000 0.191 90 E C 2.422 178.972 176.600 -0.083 0.000 0.985 90 E CA 0.941 57.315 56.400 -0.044 0.000 0.801 90 E CB 0.028 29.704 29.700 -0.041 0.000 0.750 90 E HN 0.279 nan 8.360 nan 0.000 0.452 91 R N -0.700 119.743 120.500 -0.096 0.000 2.092 91 R HA -0.125 4.194 4.340 -0.035 0.000 0.231 91 R C 2.074 178.146 176.300 -0.379 0.000 1.119 91 R CA 1.498 57.479 56.100 -0.199 0.000 0.970 91 R CB 0.001 30.204 30.300 -0.162 0.000 0.864 91 R HN 0.387 nan 8.270 nan 0.000 0.440 92 H N -0.916 117.875 119.070 -0.465 0.000 2.355 92 H HA 0.081 4.616 4.556 -0.035 0.000 0.312 92 H C 2.160 177.306 175.328 -0.303 0.000 1.051 92 H CA 1.090 56.824 56.048 -0.523 0.000 1.389 92 H CB 0.172 29.258 29.762 -1.127 0.000 1.455 92 H HN 0.128 nan 8.280 nan 0.000 0.575 93 I N 0.036 120.528 120.570 -0.131 0.000 2.617 93 I HA -0.041 4.108 4.170 -0.035 0.000 0.256 93 I C 1.869 177.974 176.117 -0.021 0.000 1.167 93 I CA 1.003 62.292 61.300 -0.018 0.000 1.469 93 I CB 0.135 38.172 38.000 0.061 0.000 1.098 93 I HN 0.481 nan 8.210 nan 0.000 0.436 94 G N 0.630 109.399 108.800 -0.051 0.000 2.234 94 G HA2 -0.225 3.714 3.960 -0.035 0.000 0.235 94 G HA3 -0.225 3.714 3.960 -0.035 0.000 0.235 94 G C 0.352 175.233 174.900 -0.031 0.000 0.997 94 G CA -0.000 45.072 45.100 -0.046 0.000 0.623 94 G HN 0.143 nan 8.290 nan 0.000 0.514 95 V N 1.974 121.879 119.914 -0.015 0.000 2.439 95 V HA 0.568 4.667 4.120 -0.035 0.000 0.282 95 V C 0.944 177.013 176.094 -0.043 0.000 1.039 95 V CA -0.657 61.636 62.300 -0.011 0.000 0.913 95 V CB 1.535 33.372 31.823 0.023 0.000 0.983 95 V HN 0.451 nan 8.190 nan 0.000 0.460 96 R N 4.124 124.583 120.500 -0.067 0.000 2.459 96 R HA 0.459 4.778 4.340 -0.035 0.000 0.281 96 R C -0.906 175.280 176.300 -0.190 0.000 1.050 96 R CA -0.691 55.337 56.100 -0.119 0.000 1.055 96 R CB 0.797 31.029 30.300 -0.113 0.000 1.045 96 R HN 0.536 nan 8.270 nan 0.000 0.495 97 I N 7.235 127.623 120.570 -0.303 0.000 2.337 97 I HA 0.206 4.355 4.170 -0.035 0.000 0.285 97 I C -1.603 174.157 176.117 -0.595 0.000 1.041 97 I CA -2.609 58.358 61.300 -0.555 0.000 1.199 97 I CB 1.031 38.559 38.000 -0.787 0.000 1.370 97 I HN 0.557 nan 8.210 nan 0.000 0.470 98 P HA -0.038 nan 4.420 nan 0.000 0.221 98 P C 0.511 177.659 177.300 -0.252 0.000 1.155 98 P CA 0.654 63.505 63.100 -0.415 0.000 0.812 98 P CB 0.054 31.321 31.700 -0.722 0.000 0.801 99 F N 1.452 121.293 119.950 -0.183 0.000 2.450 99 F HA 0.540 5.047 4.527 -0.033 0.000 0.339 99 F C -2.340 173.219 175.800 -0.401 0.000 1.146 99 F CA -3.393 54.509 58.000 -0.162 0.000 1.267 99 F CB -1.280 37.707 39.000 -0.022 0.000 1.178 99 F HN -0.174 nan 8.300 nan 0.000 0.585 100 P HA 0.365 nan 4.420 nan 0.000 0.276 100 P C -0.788 176.359 177.300 -0.256 0.000 1.244 100 P CA -0.204 62.535 63.100 -0.601 0.000 0.801 100 P CB 1.703 32.995 31.700 -0.680 0.000 1.006 101 I N 1.832 122.264 120.570 -0.230 0.000 2.447 101 I HA 0.341 4.490 4.170 -0.035 0.000 0.287 101 I C 0.488 176.575 176.117 -0.049 0.000 1.023 101 I CA -1.093 60.083 61.300 -0.206 0.000 1.083 101 I CB 1.615 39.361 38.000 -0.422 0.000 1.245 101 I HN 0.147 nan 8.210 nan 0.000 0.434 102 I N 5.294 125.854 120.570 -0.017 0.000 2.598 102 I HA 0.150 4.299 4.170 -0.035 0.000 0.284 102 I C 0.852 177.121 176.117 0.253 0.000 1.140 102 I CA 0.184 61.523 61.300 0.064 0.000 1.420 102 I CB 0.767 38.777 38.000 0.017 0.000 1.387 102 I HN 0.645 nan 8.210 nan 0.000 0.553 103 A N 5.059 127.990 122.820 0.185 0.000 2.343 103 A HA 0.268 4.567 4.320 -0.035 0.000 0.305 103 A C -0.156 177.439 177.584 0.019 0.000 1.308 103 A CA -0.251 51.820 52.037 0.056 0.000 0.949 103 A CB -0.033 18.857 19.000 -0.185 0.000 1.148 103 A HN 0.709 nan 8.150 nan 0.000 0.545 104 D N 3.794 124.229 120.400 0.058 0.000 2.634 104 D HA 0.308 4.927 4.640 -0.035 0.000 0.318 104 D C -2.447 173.864 176.300 0.019 0.000 1.226 104 D CA -1.626 52.395 54.000 0.034 0.000 0.899 104 D CB 0.972 41.806 40.800 0.057 0.000 1.025 104 D HN 0.302 nan 8.370 nan 0.000 0.501 105 P HA 0.088 nan 4.420 nan 0.000 0.274 105 P C 0.057 177.356 177.300 -0.002 0.000 1.237 105 P CA 0.190 63.285 63.100 -0.007 0.000 0.793 105 P CB 1.044 32.733 31.700 -0.018 0.000 0.977 106 Q N 0.060 119.860 119.800 0.000 0.000 2.261 106 Q HA -0.249 4.070 4.340 -0.035 0.000 0.155 106 Q C 1.087 177.089 176.000 0.003 0.000 0.598 106 Q CA 1.312 57.115 55.803 0.000 0.000 1.376 106 Q CB -2.447 26.290 28.738 -0.001 0.000 1.356 106 Q HN 0.913 nan 8.270 nan 0.000 0.947 107 G N -0.645 108.160 108.800 0.009 0.000 2.179 107 G HA2 -0.388 3.551 3.960 -0.035 0.000 0.257 107 G HA3 -0.388 3.551 3.960 -0.035 0.000 0.257 107 G C 0.499 175.406 174.900 0.011 0.000 1.010 107 G CA 1.136 46.245 45.100 0.016 0.000 0.736 107 G HN 0.388 nan 8.290 nan 0.000 0.513 108 T N 0.019 114.575 114.554 0.004 0.000 2.635 108 T HA -0.183 4.146 4.350 -0.035 0.000 0.267 108 T C 2.567 177.262 174.700 -0.007 0.000 1.040 108 T CA 1.936 64.034 62.100 -0.003 0.000 1.156 108 T CB -0.254 68.611 68.868 -0.006 0.000 0.863 108 T HN 0.368 nan 8.240 nan 0.000 0.430 109 V N 1.668 121.580 119.914 -0.003 0.000 2.358 109 V HA -0.131 3.968 4.120 -0.035 0.000 0.246 109 V C 2.895 178.982 176.094 -0.012 0.000 1.047 109 V CA 1.561 63.855 62.300 -0.011 0.000 1.035 109 V CB -1.259 30.566 31.823 0.004 0.000 0.658 109 V HN 0.549 nan 8.190 nan 0.000 0.452 110 A N -0.046 122.783 122.820 0.015 0.000 1.933 110 A HA -0.242 4.057 4.320 -0.035 0.000 0.218 110 A C 2.412 180.014 177.584 0.030 0.000 1.175 110 A CA 2.037 54.096 52.037 0.037 0.000 0.628 110 A CB -0.508 18.525 19.000 0.056 0.000 0.814 110 A HN 0.488 nan 8.150 nan 0.000 0.444 111 R N -0.963 119.544 120.500 0.013 0.000 2.073 111 R HA -0.094 4.225 4.340 -0.035 0.000 0.229 111 R C 2.323 178.619 176.300 -0.007 0.000 1.120 111 R CA 1.393 57.497 56.100 0.007 0.000 0.967 111 R CB -0.176 30.124 30.300 0.001 0.000 0.862 111 R HN 0.355 nan 8.270 nan 0.000 0.436 112 R N 0.575 121.059 120.500 -0.027 0.000 2.193 112 R HA -0.023 4.296 4.340 -0.035 0.000 0.229 112 R C 1.406 177.658 176.300 -0.080 0.000 1.110 112 R CA 1.356 57.422 56.100 -0.056 0.000 0.988 112 R CB -0.244 30.012 30.300 -0.073 0.000 0.871 112 R HN 0.311 nan 8.270 nan 0.000 0.458 113 L N -0.952 120.233 121.223 -0.064 0.000 2.607 113 L HA 0.338 4.657 4.340 -0.035 0.000 0.228 113 L C 0.757 177.684 176.870 0.095 0.000 1.123 113 L CA 0.236 55.051 54.840 -0.043 0.000 0.890 113 L CB 0.253 42.234 42.059 -0.130 0.000 1.103 113 L HN 0.446 nan 8.230 nan 0.000 0.468 114 G N 1.043 109.877 108.800 0.057 0.000 2.272 114 G HA2 -0.269 3.669 3.960 -0.035 0.000 0.280 114 G HA3 -0.269 3.669 3.960 -0.035 0.000 0.280 114 G C 0.379 175.328 174.900 0.082 0.000 1.067 114 G CA 0.140 45.276 45.100 0.059 0.000 0.902 114 G HN 0.358 nan 8.290 nan 0.000 0.500 115 L N -1.496 119.785 121.223 0.097 0.000 2.693 115 L HA 0.503 4.822 4.340 -0.035 0.000 0.235 115 L C 1.250 178.161 176.870 0.068 0.000 1.127 115 L CA 0.055 54.964 54.840 0.116 0.000 0.914 115 L CB 0.143 42.311 42.059 0.183 0.000 1.193 115 L HN 0.297 nan 8.230 nan 0.000 0.502 122 T N -1.259 113.190 114.554 -0.175 0.000 9.351 122 T HA -0.431 3.897 4.350 -0.035 0.000 0.379 122 T C 0.966 175.593 174.700 -0.122 0.000 1.718 122 T CA 3.077 65.088 62.100 -0.148 0.000 2.622 122 T CB -2.506 66.273 68.868 -0.147 0.000 2.809 122 T HN 1.021 nan 8.240 nan 0.000 1.195 123 H N 1.468 120.564 119.070 0.044 0.000 2.456 123 H HA 0.071 4.606 4.556 -0.036 0.000 0.296 123 H C 2.597 177.963 175.328 0.063 0.000 1.079 123 H CA 1.732 57.811 56.048 0.051 0.000 1.322 123 H CB -0.346 29.439 29.762 0.038 0.000 1.388 123 H HN 0.699 nan 8.280 nan 0.000 0.538 124 T N 0.206 114.848 114.554 0.147 0.000 2.962 124 T HA -0.052 4.277 4.350 -0.035 0.000 0.270 124 T C 1.114 175.890 174.700 0.126 0.000 1.088 124 T CA 0.590 62.758 62.100 0.114 0.000 1.127 124 T CB -0.232 68.679 68.868 0.071 0.000 0.883 124 T HN 0.064 nan 8.240 nan 0.000 0.493 125 V N 3.426 123.411 119.914 0.118 0.000 2.070 125 V HA 0.201 4.300 4.120 -0.035 0.000 0.239 125 V C 0.437 176.622 176.094 0.151 0.000 1.472 125 V CA 0.211 62.592 62.300 0.134 0.000 1.453 125 V CB -1.307 30.581 31.823 0.109 0.000 1.503 125 V HN 0.252 nan 8.190 nan 0.000 0.501 126 R N 1.748 122.363 120.500 0.192 0.000 2.808 126 R HA 0.859 5.178 4.340 -0.035 0.000 0.272 126 R C -0.082 176.387 176.300 0.281 0.000 0.995 126 R CA -0.294 55.915 56.100 0.182 0.000 0.917 126 R CB 2.348 32.759 30.300 0.186 0.000 1.217 126 R HN 0.645 nan 8.270 nan 0.000 0.471 127 G N -0.024 108.871 108.800 0.159 0.000 2.301 127 G HA2 0.132 4.071 3.960 -0.035 0.000 0.290 127 G HA3 0.132 4.071 3.960 -0.035 0.000 0.290 127 G C -1.897 173.003 174.900 -0.000 0.000 1.669 127 G CA -0.826 44.255 45.100 -0.033 0.000 0.945 127 G HN 0.292 nan 8.290 nan 0.000 0.710 128 V N 1.642 121.430 119.914 -0.210 0.000 2.459 128 V HA 0.730 4.829 4.120 -0.035 0.000 0.295 128 V C -0.734 175.241 176.094 -0.198 0.000 1.029 128 V CA -0.630 61.654 62.300 -0.026 0.000 0.874 128 V CB 1.451 33.279 31.823 0.009 0.000 0.985 128 V HN 0.585 nan 8.190 nan 0.000 0.438 129 F N 5.067 124.995 119.950 -0.038 0.000 2.403 129 F HA 0.578 5.090 4.527 -0.026 0.000 0.355 129 F C 0.140 175.851 175.800 -0.148 0.000 1.119 129 F CA -0.538 57.428 58.000 -0.056 0.000 1.007 129 F CB 1.334 40.361 39.000 0.046 0.000 1.194 129 F HN 0.246 nan 8.300 nan 0.000 0.443 130 I N 4.830 125.390 120.570 -0.018 0.000 2.297 130 I HA 0.383 4.532 4.170 -0.035 0.000 0.291 130 I C -0.788 175.231 176.117 -0.162 0.000 1.033 130 I CA -0.557 60.714 61.300 -0.048 0.000 1.253 130 I CB 0.833 38.873 38.000 0.065 0.000 1.396 130 I HN 0.184 nan 8.210 nan 0.000 0.476 131 V N 5.423 125.075 119.914 -0.436 0.000 2.540 131 V HA 0.282 4.381 4.120 -0.035 0.000 0.302 131 V C -0.325 175.318 176.094 -0.752 0.000 1.035 131 V CA -0.872 61.039 62.300 -0.647 0.000 0.873 131 V CB 1.905 33.041 31.823 -1.145 0.000 0.992 131 V HN 0.757 nan 8.190 nan 0.000 0.428 132 D N 4.000 123.824 120.400 -0.959 0.000 2.433 132 D HA 0.361 4.980 4.640 -0.035 0.000 0.255 132 D C 1.233 176.971 176.300 -0.937 0.000 1.226 132 D CA -0.007 52.940 54.000 -1.754 0.000 1.015 132 D CB 1.113 40.888 40.800 -1.708 0.000 1.091 132 D HN 0.522 nan 8.370 nan 0.000 0.527 133 A N -0.356 121.943 122.820 -0.869 0.000 2.178 133 A HA -0.143 4.156 4.320 -0.035 0.000 0.218 133 A C 1.944 179.455 177.584 -0.122 0.000 1.157 133 A CA 0.979 52.884 52.037 -0.219 0.000 0.689 133 A CB -0.615 18.394 19.000 0.015 0.000 0.787 133 A HN 0.518 nan 8.150 nan 0.000 0.465 134 R N -1.531 118.855 120.500 -0.191 0.000 2.359 134 R HA 0.247 4.565 4.340 -0.035 0.000 0.231 134 R C 1.136 177.402 176.300 -0.057 0.000 0.913 134 R CA 0.526 56.571 56.100 -0.092 0.000 1.075 134 R CB 0.056 30.302 30.300 -0.089 0.000 1.087 134 R HN 0.602 nan 8.270 nan 0.000 0.515 135 G N 0.773 109.532 108.800 -0.069 0.000 2.160 135 G HA2 -0.244 3.695 3.960 -0.035 0.000 0.251 135 G HA3 -0.244 3.695 3.960 -0.035 0.000 0.251 135 G C -0.030 174.883 174.900 0.022 0.000 1.008 135 G CA 0.153 45.276 45.100 0.038 0.000 0.724 135 G HN 0.147 nan 8.290 nan 0.000 0.514 136 V N 1.375 121.231 119.914 -0.096 0.000 2.427 136 V HA 0.498 4.597 4.120 -0.035 0.000 0.286 136 V C 1.114 177.145 176.094 -0.104 0.000 1.034 136 V CA -0.900 61.360 62.300 -0.066 0.000 0.893 136 V CB 1.669 33.440 31.823 -0.088 0.000 0.982 136 V HN 0.317 nan 8.190 nan 0.000 0.452 137 I N 5.861 126.437 120.570 0.009 0.000 2.556 137 I HA 0.205 4.353 4.170 -0.035 0.000 0.284 137 I C 1.190 177.291 176.117 -0.025 0.000 1.114 137 I CA 0.041 61.359 61.300 0.030 0.000 1.418 137 I CB 0.515 38.615 38.000 0.167 0.000 1.394 137 I HN 0.627 nan 8.210 nan 0.000 0.552 138 R N 3.177 123.649 120.500 -0.047 0.000 2.342 138 R HA 0.295 4.613 4.340 -0.035 0.000 0.204 138 R C -0.210 176.089 176.300 -0.001 0.000 0.882 138 R CA 0.356 56.443 56.100 -0.022 0.000 1.041 138 R CB 0.638 30.937 30.300 -0.002 0.000 1.188 138 R HN 0.573 nan 8.270 nan 0.000 0.598 139 T N 0.774 115.313 114.554 -0.025 0.000 2.942 139 T HA 0.545 4.874 4.350 -0.035 0.000 0.327 139 T C -0.860 173.746 174.700 -0.156 0.000 1.360 139 T CA -0.537 61.532 62.100 -0.051 0.000 1.055 139 T CB 2.526 71.388 68.868 -0.009 0.000 1.261 139 T HN -0.130 nan 8.240 nan 0.000 0.485 140 M N 2.991 122.463 119.600 -0.213 0.000 2.263 140 M HA 0.537 4.996 4.480 -0.035 0.000 0.295 140 M C -1.492 174.556 176.300 -0.421 0.000 1.028 140 M CA -0.565 54.456 55.300 -0.464 0.000 0.921 140 M CB 1.946 34.255 32.600 -0.486 0.000 1.601 140 M HN 0.296 nan 8.290 nan 0.000 0.440 141 L N 3.429 124.345 121.223 -0.512 0.000 2.333 141 L HA 0.523 4.841 4.340 -0.035 0.000 0.280 141 L C -1.465 175.169 176.870 -0.394 0.000 1.004 141 L CA -0.663 54.025 54.840 -0.254 0.000 0.820 141 L CB 1.349 43.442 42.059 0.056 0.000 1.247 141 L HN 0.654 nan 8.230 nan 0.000 0.416 142 Y N 2.244 122.570 120.300 0.043 0.000 2.863 142 Y HA 0.374 4.896 4.550 -0.048 0.000 0.348 142 Y C -0.554 175.365 175.900 0.032 0.000 1.028 142 Y CA -0.693 57.438 58.100 0.051 0.000 1.213 142 Y CB 0.456 38.911 38.460 -0.008 0.000 1.120 142 Y HN 0.350 nan 8.280 nan 0.000 0.598 143 Y N 3.826 124.184 120.300 0.096 0.000 2.309 143 Y HA 0.287 4.842 4.550 0.009 0.000 0.327 143 Y C -1.808 174.147 175.900 0.090 0.000 1.172 143 Y CA -2.640 55.504 58.100 0.075 0.000 1.280 143 Y CB 0.416 38.902 38.460 0.043 0.000 1.234 143 Y HN 0.336 nan 8.280 nan 0.000 0.512 144 P HA 0.060 nan 4.420 nan 0.000 0.276 144 P C 0.371 177.763 177.300 0.153 0.000 1.252 144 P CA -0.403 62.784 63.100 0.145 0.000 0.802 144 P CB 0.780 32.533 31.700 0.088 0.000 1.035 145 M N 0.143 119.822 119.600 0.131 0.000 2.374 145 M HA -0.093 4.366 4.480 -0.035 0.000 0.264 145 M C 1.295 177.659 176.300 0.106 0.000 1.067 145 M CA 1.660 57.038 55.300 0.131 0.000 1.103 145 M CB -0.752 31.935 32.600 0.146 0.000 1.402 145 M HN 0.236 nan 8.290 nan 0.000 0.444 146 E N 1.267 121.518 120.200 0.085 0.000 2.489 146 E HA 0.108 4.437 4.350 -0.035 0.000 0.193 146 E C 0.109 176.755 176.600 0.078 0.000 1.057 146 E CA 0.111 56.550 56.400 0.066 0.000 0.866 146 E CB 0.173 29.897 29.700 0.039 0.000 0.916 146 E HN 0.632 nan 8.360 nan 0.000 0.500 147 L N 1.503 122.793 121.223 0.112 0.000 2.372 147 L HA 0.502 4.821 4.340 -0.035 0.000 0.273 147 L C -0.138 176.817 176.870 0.142 0.000 0.989 147 L CA -0.666 54.258 54.840 0.139 0.000 0.841 147 L CB 1.662 43.834 42.059 0.190 0.000 1.225 147 L HN 0.051 nan 8.230 nan 0.000 0.414 148 G N 4.324 113.169 108.800 0.075 0.000 2.442 148 G HA2 0.272 4.211 3.960 -0.035 0.000 0.249 148 G HA3 0.272 4.211 3.960 -0.035 0.000 0.249 148 G C -0.052 174.771 174.900 -0.127 0.000 1.263 148 G CA -0.427 44.671 45.100 -0.003 0.000 0.846 148 G HN 0.665 nan 8.290 nan 0.000 0.555 149 R N 0.162 120.464 120.500 -0.330 0.000 2.679 149 R HA 0.192 4.510 4.340 -0.035 0.000 0.269 149 R C -0.307 175.743 176.300 -0.417 0.000 1.076 149 R CA -0.690 54.971 56.100 -0.732 0.000 1.160 149 R CB 0.866 30.737 30.300 -0.715 0.000 1.054 149 R HN 0.362 nan 8.270 nan 0.000 0.507 150 L N 3.285 124.279 121.223 -0.382 0.000 2.315 150 L HA 0.093 4.412 4.340 -0.035 0.000 0.278 150 L C 0.679 177.401 176.870 -0.247 0.000 1.088 150 L CA 0.107 54.824 54.840 -0.204 0.000 0.899 150 L CB 1.135 43.154 42.059 -0.066 0.000 1.277 150 L HN 0.527 nan 8.230 nan 0.000 0.431 151 V N 2.832 122.540 119.914 -0.342 0.000 2.490 151 V HA -0.207 3.892 4.120 -0.035 0.000 0.250 151 V C 1.704 177.619 176.094 -0.299 0.000 1.061 151 V CA 1.673 63.694 62.300 -0.465 0.000 1.064 151 V CB -0.627 30.716 31.823 -0.800 0.000 0.670 151 V HN 0.738 nan 8.190 nan 0.000 0.461 152 D N -0.355 119.905 120.400 -0.233 0.000 2.218 152 D HA -0.150 4.469 4.640 -0.035 0.000 0.204 152 D C 2.239 178.445 176.300 -0.158 0.000 0.976 152 D CA 0.808 54.685 54.000 -0.204 0.000 0.853 152 D CB -0.026 40.713 40.800 -0.103 0.000 0.939 152 D HN 0.379 nan 8.370 nan 0.000 0.481 153 E N 0.734 120.875 120.200 -0.098 0.000 2.106 153 E HA -0.094 4.235 4.350 -0.035 0.000 0.192 153 E C 2.372 178.950 176.600 -0.037 0.000 0.984 153 E CA 0.250 56.629 56.400 -0.035 0.000 0.806 153 E CB -0.114 29.590 29.700 0.007 0.000 0.750 153 E HN 0.388 nan 8.360 nan 0.000 0.458 154 I N 0.515 121.054 120.570 -0.051 0.000 2.226 154 I HA -0.288 3.860 4.170 -0.035 0.000 0.245 154 I C 2.473 178.575 176.117 -0.024 0.000 1.100 154 I CA 0.695 62.010 61.300 0.024 0.000 1.374 154 I CB -0.236 37.837 38.000 0.122 0.000 1.057 154 I HN 0.068 nan 8.210 nan 0.000 0.413 155 L N 0.226 121.296 121.223 -0.256 0.000 2.046 155 L HA -0.226 4.093 4.340 -0.035 0.000 0.208 155 L C 2.803 179.425 176.870 -0.412 0.000 1.077 155 L CA 1.382 55.836 54.840 -0.643 0.000 0.747 155 L CB -0.522 40.735 42.059 -1.336 0.000 0.896 155 L HN 0.206 nan 8.230 nan 0.000 0.432 156 R N 0.480 120.881 120.500 -0.166 0.000 2.081 156 R HA -0.160 4.158 4.340 -0.035 0.000 0.235 156 R C 2.321 178.676 176.300 0.092 0.000 1.131 156 R CA 1.461 57.628 56.100 0.112 0.000 0.960 156 R CB -0.247 30.139 30.300 0.144 0.000 0.856 156 R HN 0.298 nan 8.270 nan 0.000 0.436 157 I N 0.303 120.896 120.570 0.038 0.000 2.127 157 I HA -0.306 3.842 4.170 -0.035 0.000 0.241 157 I C 2.332 178.456 176.117 0.012 0.000 1.075 157 I CA 1.316 62.642 61.300 0.044 0.000 1.334 157 I CB -0.265 37.766 38.000 0.051 0.000 1.040 157 I HN 0.035 nan 8.210 nan 0.000 0.405 158 V N 0.965 120.861 119.914 -0.030 0.000 2.287 158 V HA -0.333 3.766 4.120 -0.035 0.000 0.248 158 V C 2.509 178.455 176.094 -0.246 0.000 1.053 158 V CA 2.268 64.464 62.300 -0.173 0.000 1.027 158 V CB -0.750 30.964 31.823 -0.183 0.000 0.646 158 V HN 0.393 nan 8.190 nan 0.000 0.447 159 K N 1.118 121.456 120.400 -0.103 0.000 2.001 159 K HA -0.193 4.106 4.320 -0.035 0.000 0.214 159 K C 2.097 178.687 176.600 -0.017 0.000 1.050 159 K CA 2.095 58.378 56.287 -0.007 0.000 0.934 159 K CB -0.837 31.797 32.500 0.223 0.000 0.718 159 K HN 0.367 nan 8.250 nan 0.000 0.443 160 A N 0.362 123.197 122.820 0.025 0.000 1.908 160 A HA -0.130 4.169 4.320 -0.035 0.000 0.218 160 A C 2.126 179.598 177.584 -0.185 0.000 1.181 160 A CA 1.618 53.559 52.037 -0.160 0.000 0.627 160 A CB -0.718 18.231 19.000 -0.085 0.000 0.818 160 A HN 0.356 nan 8.150 nan 0.000 0.445 161 L N -0.318 120.846 121.223 -0.097 0.000 2.093 161 L HA -0.087 4.232 4.340 -0.035 0.000 0.208 161 L C 2.272 179.124 176.870 -0.030 0.000 1.085 161 L CA 1.939 56.765 54.840 -0.023 0.000 0.755 161 L CB -0.587 41.531 42.059 0.099 0.000 0.904 161 L HN 0.350 nan 8.230 nan 0.000 0.435 162 K N -1.098 119.195 120.400 -0.178 0.000 2.097 162 K HA -0.087 4.212 4.320 -0.035 0.000 0.205 162 K C 2.026 178.578 176.600 -0.079 0.000 1.050 162 K CA 1.065 57.252 56.287 -0.167 0.000 0.938 162 K CB -0.131 32.169 32.500 -0.334 0.000 0.718 162 K HN 0.279 nan 8.250 nan 0.000 0.442 163 L N -0.280 120.879 121.223 -0.108 0.000 2.156 163 L HA -0.061 4.258 4.340 -0.035 0.000 0.208 163 L C 2.441 179.241 176.870 -0.117 0.000 1.095 163 L CA 1.017 55.795 54.840 -0.102 0.000 0.770 163 L CB -0.532 41.444 42.059 -0.138 0.000 0.914 163 L HN 0.303 nan 8.230 nan 0.000 0.439 164 G N -0.179 108.536 108.800 -0.141 0.000 2.404 164 G HA2 -0.236 3.703 3.960 -0.035 0.000 0.215 164 G HA3 -0.236 3.703 3.960 -0.035 0.000 0.215 164 G C 1.088 175.961 174.900 -0.045 0.000 1.174 164 G CA 0.796 45.824 45.100 -0.120 0.000 0.780 164 G HN 0.275 nan 8.290 nan 0.000 0.537 165 D N 0.926 121.329 120.400 0.005 0.000 2.097 165 D HA -0.119 4.500 4.640 -0.035 0.000 0.195 165 D C 3.031 179.350 176.300 0.032 0.000 0.989 165 D CA 1.738 55.765 54.000 0.045 0.000 0.827 165 D CB -0.522 40.351 40.800 0.121 0.000 0.966 165 D HN 0.444 nan 8.370 nan 0.000 0.456 166 S N 0.163 115.879 115.700 0.026 0.000 2.355 166 S HA -0.105 4.344 4.470 -0.035 0.000 0.222 166 S C 1.753 176.360 174.600 0.012 0.000 1.031 166 S CA 0.623 58.837 58.200 0.023 0.000 0.993 166 S CB -0.400 62.812 63.200 0.020 0.000 0.859 166 S HN 0.069 nan 8.310 nan 0.000 0.453 167 L N 1.286 122.506 121.223 -0.005 0.000 2.599 167 L HA 0.353 4.672 4.340 -0.035 0.000 0.230 167 L C 0.728 177.593 176.870 -0.008 0.000 1.141 167 L CA 0.512 55.349 54.840 -0.005 0.000 0.877 167 L CB -1.209 40.840 42.059 -0.017 0.000 1.009 167 L HN 0.327 nan 8.230 nan 0.000 0.447 168 K N 0.281 120.674 120.400 -0.012 0.000 3.096 168 K HA -0.203 4.096 4.320 -0.035 0.000 0.266 168 K C -0.168 176.408 176.600 -0.040 0.000 1.043 168 K CA 0.411 56.690 56.287 -0.014 0.000 0.758 168 K CB -0.984 31.518 32.500 0.004 0.000 1.260 168 K HN 0.201 nan 8.250 nan 0.000 0.481 169 R N -0.461 119.998 120.500 -0.067 0.000 2.854 169 R HA 0.665 4.984 4.340 -0.035 0.000 0.271 169 R C -0.329 175.893 176.300 -0.130 0.000 0.994 169 R CA -0.499 55.538 56.100 -0.104 0.000 0.945 169 R CB 1.870 32.101 30.300 -0.115 0.000 1.194 169 R HN 0.205 nan 8.270 nan 0.000 0.476 170 A N 1.318 124.051 122.820 -0.144 0.000 2.295 170 A HA 0.568 4.867 4.320 -0.035 0.000 0.318 170 A C -0.352 177.100 177.584 -0.220 0.000 1.134 170 A CA -0.576 51.368 52.037 -0.156 0.000 0.827 170 A CB 1.023 19.946 19.000 -0.128 0.000 1.136 170 A HN 0.341 nan 8.150 nan 0.000 0.493 171 V N 4.254 124.024 119.914 -0.239 0.000 2.370 171 V HA 0.340 4.439 4.120 -0.035 0.000 0.279 171 V C -1.702 174.287 176.094 -0.174 0.000 1.029 171 V CA -1.116 60.985 62.300 -0.332 0.000 0.870 171 V CB 0.948 32.531 31.823 -0.399 0.000 0.984 171 V HN 0.924 nan 8.190 nan 0.000 0.451 172 P HA 0.222 nan 4.420 nan 0.000 0.272 172 P C -0.381 176.953 177.300 0.055 0.000 1.254 172 P CA -0.302 62.784 63.100 -0.024 0.000 0.795 172 P CB 0.664 32.372 31.700 0.014 0.000 1.022 173 A N 0.714 123.564 122.820 0.050 0.000 2.425 173 A HA 0.242 4.541 4.320 -0.035 0.000 0.249 173 A C 0.526 178.164 177.584 0.090 0.000 1.084 173 A CA 0.100 52.174 52.037 0.063 0.000 0.781 173 A CB -0.734 18.290 19.000 0.040 0.000 1.019 173 A HN 0.658 nan 8.150 nan 0.000 0.490 174 D N -1.042 119.416 120.400 0.095 0.000 3.079 174 D HA -0.168 4.451 4.640 -0.035 0.000 0.214 174 D C -0.272 176.089 176.300 0.102 0.000 1.145 174 D CA 1.642 55.688 54.000 0.077 0.000 0.958 174 D CB -1.917 38.902 40.800 0.032 0.000 1.117 174 D HN 0.771 nan 8.370 nan 0.000 0.416 175 W N 2.538 123.824 121.300 -0.023 0.000 2.257 175 W HA 0.247 4.882 4.660 -0.041 0.000 0.337 175 W C -1.519 174.990 176.519 -0.017 0.000 1.321 175 W CA -0.804 56.526 57.345 -0.025 0.000 1.267 175 W CB 0.638 30.083 29.460 -0.025 0.000 1.187 175 W HN -0.090 nan 8.180 nan 0.000 0.565 176 P HA 0.095 nan 4.420 nan 0.000 0.249 176 P C -0.641 176.354 177.300 -0.507 0.000 1.583 176 P CA 0.355 62.659 63.100 -1.326 0.000 0.988 176 P CB 0.214 30.955 31.700 -1.597 0.000 1.530 177 N N 0.669 119.216 118.700 -0.256 0.000 2.541 177 N HA 0.057 4.776 4.740 -0.035 0.000 0.297 177 N C -0.150 175.321 175.510 -0.065 0.000 1.503 177 N CA -0.157 52.809 53.050 -0.141 0.000 0.919 177 N CB 0.004 38.420 38.487 -0.118 0.000 1.305 177 N HN 0.215 nan 8.380 nan 0.000 0.501 178 N N 1.213 119.892 118.700 -0.034 0.000 2.513 178 N HA -0.026 4.693 4.740 -0.035 0.000 0.268 178 N C 0.565 176.053 175.510 -0.037 0.000 1.180 178 N CA 0.139 53.185 53.050 -0.007 0.000 0.948 178 N CB 1.275 39.778 38.487 0.026 0.000 1.083 178 N HN 0.072 nan 8.380 nan 0.000 0.455 179 E N 3.465 123.644 120.200 -0.034 0.000 2.110 179 E HA -0.144 4.184 4.350 -0.035 0.000 0.193 179 E C 1.459 178.020 176.600 -0.066 0.000 0.988 179 E CA 1.499 57.873 56.400 -0.043 0.000 0.804 179 E CB -0.003 29.677 29.700 -0.034 0.000 0.745 179 E HN 0.672 nan 8.360 nan 0.000 0.458 180 I N 0.055 120.569 120.570 -0.093 0.000 2.385 180 I HA -0.023 4.126 4.170 -0.035 0.000 0.244 180 I C 2.186 178.161 176.117 -0.237 0.000 1.089 180 I CA 0.880 62.083 61.300 -0.162 0.000 1.410 180 I CB -0.086 37.800 38.000 -0.190 0.000 1.117 180 I HN 0.086 nan 8.210 nan 0.000 0.429 181 I N -2.249 118.147 120.570 -0.289 0.000 4.154 181 I HA 0.576 4.725 4.170 -0.035 0.000 0.334 181 I C 1.160 177.204 176.117 -0.123 0.000 1.371 181 I CA 0.096 61.129 61.300 -0.445 0.000 1.110 181 I CB 0.318 37.631 38.000 -1.145 0.000 1.085 181 I HN 0.264 nan 8.210 nan 0.000 0.398 182 G N 3.661 112.426 108.800 -0.057 0.000 2.536 182 G HA2 -0.382 3.557 3.960 -0.035 0.000 0.280 182 G HA3 -0.382 3.557 3.960 -0.035 0.000 0.280 182 G C 0.643 175.552 174.900 0.015 0.000 1.152 182 G CA 0.629 45.721 45.100 -0.014 0.000 0.970 182 G HN 0.754 nan 8.290 nan 0.000 0.549 183 E N 1.729 121.937 120.200 0.014 0.000 2.494 183 E HA 0.371 4.700 4.350 -0.035 0.000 0.193 183 E C 1.274 178.134 176.600 0.433 0.000 1.074 183 E CA 0.444 56.851 56.400 0.012 0.000 0.867 183 E CB -0.228 29.414 29.700 -0.096 0.000 0.924 183 E HN 0.953 nan 8.360 nan 0.000 0.502 184 G N 1.208 110.218 108.800 0.350 0.000 2.667 184 G HA2 0.385 4.324 3.960 -0.035 0.000 0.250 184 G HA3 0.385 4.324 3.960 -0.035 0.000 0.250 184 G C -0.568 174.522 174.900 0.317 0.000 1.212 184 G CA -0.450 44.895 45.100 0.409 0.000 0.874 184 G HN 0.166 nan 8.290 nan 0.000 0.561 185 L N -0.151 121.207 121.223 0.224 0.000 2.401 185 L HA 0.394 4.713 4.340 -0.035 0.000 0.266 185 L C -0.503 176.371 176.870 0.007 0.000 0.991 185 L CA -0.935 53.902 54.840 -0.005 0.000 0.818 185 L CB 2.324 44.316 42.059 -0.113 0.000 1.321 185 L HN 0.305 nan 8.230 nan 0.000 0.413 186 I N 2.285 122.786 120.570 -0.114 0.000 2.556 186 I HA 0.057 4.206 4.170 -0.035 0.000 0.284 186 I C 0.042 176.053 176.117 -0.176 0.000 1.114 186 I CA 0.150 61.351 61.300 -0.165 0.000 1.418 186 I CB 1.203 39.040 38.000 -0.271 0.000 1.394 186 I HN 0.172 nan 8.210 nan 0.000 0.552 187 V N 9.439 129.214 119.914 -0.232 0.000 2.470 187 V HA 0.147 4.246 4.120 -0.035 0.000 0.276 187 V C -1.968 174.021 176.094 -0.174 0.000 1.040 187 V CA -1.570 60.557 62.300 -0.288 0.000 1.008 187 V CB 0.108 31.569 31.823 -0.603 0.000 0.990 187 V HN 0.619 nan 8.190 nan 0.000 0.477 188 P HA 0.060 nan 4.420 nan 0.000 0.260 188 P C -2.196 175.102 177.300 -0.003 0.000 1.172 188 P CA -0.534 62.535 63.100 -0.052 0.000 0.760 188 P CB -0.303 31.380 31.700 -0.028 0.000 0.773 189 P HA 0.104 nan 4.420 nan 0.000 0.267 189 P C -2.466 174.945 177.300 0.184 0.000 1.200 189 P CA -0.930 62.243 63.100 0.122 0.000 0.772 189 P CB -0.624 31.152 31.700 0.127 0.000 0.855 190 P HA 0.119 nan 4.420 nan 0.000 0.272 190 P C 0.783 178.254 177.300 0.285 0.000 1.223 190 P CA 0.041 63.307 63.100 0.276 0.000 0.784 190 P CB 0.210 32.111 31.700 0.335 0.000 0.923 191 T N -3.525 111.124 114.554 0.159 0.000 3.003 191 T HA 0.160 4.489 4.350 -0.035 0.000 0.261 191 T C 0.653 175.387 174.700 0.057 0.000 1.003 191 T CA 0.148 62.319 62.100 0.120 0.000 0.917 191 T CB -0.432 68.484 68.868 0.081 0.000 1.084 191 T HN 0.533 nan 8.240 nan 0.000 0.522 192 T N -1.268 113.300 114.554 0.024 0.000 2.927 192 T HA 0.525 4.854 4.350 -0.035 0.000 0.286 192 T C 0.627 175.265 174.700 -0.104 0.000 1.040 192 T CA -0.788 61.294 62.100 -0.029 0.000 1.010 192 T CB 2.137 70.997 68.868 -0.013 0.000 1.177 192 T HN -0.150 nan 8.240 nan 0.000 0.546 193 E N 0.461 120.588 120.200 -0.122 0.000 2.072 193 E HA -0.087 4.242 4.350 -0.035 0.000 0.190 193 E C 1.439 177.963 176.600 -0.126 0.000 0.982 193 E CA 1.107 57.402 56.400 -0.175 0.000 0.803 193 E CB -0.175 29.445 29.700 -0.134 0.000 0.755 193 E HN 0.639 nan 8.360 nan 0.000 0.453 194 D N 0.934 121.294 120.400 -0.068 0.000 2.178 194 D HA -0.106 4.513 4.640 -0.035 0.000 0.202 194 D C 1.979 178.271 176.300 -0.013 0.000 0.974 194 D CA 0.758 54.737 54.000 -0.036 0.000 0.841 194 D CB -0.098 40.690 40.800 -0.020 0.000 0.953 194 D HN 0.228 nan 8.370 nan 0.000 0.478 195 Q N 0.092 119.891 119.800 -0.002 0.000 2.079 195 Q HA -0.040 4.279 4.340 -0.035 0.000 0.200 195 Q C 2.156 178.197 176.000 0.069 0.000 0.974 195 Q CA 1.256 57.084 55.803 0.043 0.000 0.840 195 Q CB -0.028 28.749 28.738 0.065 0.000 0.898 195 Q HN 0.206 nan 8.270 nan 0.000 0.430 196 A N 1.030 123.863 122.820 0.021 0.000 1.930 196 A HA -0.178 4.121 4.320 -0.035 0.000 0.217 196 A C 2.014 179.630 177.584 0.052 0.000 1.175 196 A CA 1.190 53.260 52.037 0.055 0.000 0.627 196 A CB -0.390 18.428 19.000 -0.303 0.000 0.815 196 A HN 0.173 nan 8.150 nan 0.000 0.443 197 R N -0.543 119.947 120.500 -0.015 0.000 2.075 197 R HA -0.047 4.272 4.340 -0.035 0.000 0.232 197 R C 2.324 178.643 176.300 0.032 0.000 1.126 197 R CA 1.239 57.340 56.100 0.002 0.000 0.963 197 R CB -0.333 29.952 30.300 -0.025 0.000 0.858 197 R HN 0.447 nan 8.270 nan 0.000 0.435 198 A N 0.742 123.582 122.820 0.033 0.000 1.969 198 A HA -0.179 4.120 4.320 -0.035 0.000 0.218 198 A C 2.092 179.711 177.584 0.059 0.000 1.169 198 A CA 1.408 53.468 52.037 0.037 0.000 0.635 198 A CB -0.385 18.635 19.000 0.033 0.000 0.810 198 A HN 0.276 nan 8.150 nan 0.000 0.445 199 R N -0.921 119.639 120.500 0.099 0.000 2.092 199 R HA 0.003 4.322 4.340 -0.035 0.000 0.231 199 R C 1.976 178.347 176.300 0.119 0.000 1.119 199 R CA 1.762 57.947 56.100 0.142 0.000 0.970 199 R CB -0.290 30.138 30.300 0.213 0.000 0.864 199 R HN 0.413 nan 8.270 nan 0.000 0.440 200 M N -0.063 119.605 119.600 0.113 0.000 2.287 200 M HA -0.006 4.452 4.480 -0.035 0.000 0.266 200 M C 1.646 177.974 176.300 0.047 0.000 1.079 200 M CA 1.441 56.797 55.300 0.094 0.000 1.146 200 M CB -0.387 32.282 32.600 0.116 0.000 1.374 200 M HN 0.222 nan 8.290 nan 0.000 0.435 201 E N 0.362 120.583 120.200 0.034 0.000 2.208 201 E HA -0.103 4.226 4.350 -0.035 0.000 0.193 201 E C 2.066 178.663 176.600 -0.005 0.000 0.988 201 E CA 1.355 57.763 56.400 0.013 0.000 0.828 201 E CB 0.100 29.806 29.700 0.010 0.000 0.763 201 E HN 0.506 nan 8.360 nan 0.000 0.478 202 S N -0.298 115.396 115.700 -0.010 0.000 2.371 202 S HA -0.023 4.426 4.470 -0.035 0.000 0.224 202 S C 1.857 176.413 174.600 -0.074 0.000 1.029 202 S CA 0.662 58.835 58.200 -0.045 0.000 0.978 202 S CB -0.358 62.808 63.200 -0.057 0.000 0.833 202 S HN 0.319 nan 8.310 nan 0.000 0.466 203 G N 2.056 110.816 108.800 -0.065 0.000 2.249 203 G HA2 -0.340 3.599 3.960 -0.035 0.000 0.273 203 G HA3 -0.340 3.599 3.960 -0.035 0.000 0.273 203 G C 0.560 175.365 174.900 -0.158 0.000 1.036 203 G CA 0.606 45.657 45.100 -0.081 0.000 0.824 203 G HN 0.871 nan 8.290 nan 0.000 0.504 204 Q N -1.648 117.981 119.800 -0.286 0.000 2.432 204 Q HA 0.269 4.588 4.340 -0.035 0.000 0.205 204 Q C 0.582 176.246 176.000 -0.560 0.000 0.945 204 Q CA 0.451 55.974 55.803 -0.466 0.000 0.924 204 Q CB 0.177 28.538 28.738 -0.628 0.000 1.016 204 Q HN 0.650 nan 8.270 nan 0.000 0.503 205 Y N 0.539 120.769 120.300 -0.117 0.000 2.509 205 Y HA 0.483 5.013 4.550 -0.034 0.000 0.341 205 Y C -0.033 175.682 175.900 -0.310 0.000 1.038 205 Y CA -1.661 56.315 58.100 -0.205 0.000 1.089 205 Y CB 1.294 39.659 38.460 -0.159 0.000 1.241 205 Y HN -0.193 nan 8.280 nan 0.000 0.468 206 R N 1.201 121.460 120.500 -0.402 0.000 2.590 206 R HA 0.394 4.712 4.340 -0.035 0.000 0.274 206 R C -0.325 175.553 176.300 -0.703 0.000 1.061 206 R CA -0.054 55.616 56.100 -0.717 0.000 1.081 206 R CB 0.868 30.402 30.300 -1.277 0.000 0.984 206 R HN 0.631 nan 8.270 nan 0.000 0.448 207 S N 1.653 117.179 115.700 -0.290 0.000 2.579 207 S HA 0.425 4.874 4.470 -0.035 0.000 0.272 207 S C -0.530 174.161 174.600 0.152 0.000 1.141 207 S CA -0.720 57.514 58.200 0.057 0.000 0.843 207 S CB 1.381 64.601 63.200 0.033 0.000 1.122 207 S HN 0.385 nan 8.310 nan 0.000 0.468 208 L N 1.907 123.190 121.223 0.101 0.000 2.730 208 L HA 0.636 4.955 4.340 -0.035 0.000 0.236 208 L C 0.237 176.965 176.870 -0.237 0.000 1.061 208 L CA 0.878 55.637 54.840 -0.136 0.000 0.898 208 L CB 0.008 41.801 42.059 -0.443 0.000 1.270 208 L HN 0.754 nan 8.230 nan 0.000 0.500 209 D N -2.693 117.514 120.400 -0.321 0.000 2.692 209 D HA 0.087 4.705 4.640 -0.035 0.000 0.303 209 D C 0.471 176.607 176.300 -0.274 0.000 1.278 209 D CA -0.378 53.390 54.000 -0.387 0.000 0.852 209 D CB 0.599 40.891 40.800 -0.847 0.000 1.375 209 D HN -0.011 nan 8.370 nan 0.000 0.453 210 W N 1.068 122.341 121.300 -0.044 0.000 2.392 210 W HA -0.059 4.582 4.660 -0.032 0.000 0.279 210 W C 1.179 177.782 176.519 0.139 0.000 1.225 210 W CA 0.657 58.052 57.345 0.083 0.000 1.233 210 W CB -0.871 28.682 29.460 0.154 0.000 1.122 210 W HN 0.513 nan 8.180 nan 0.000 0.561 211 W N -1.520 119.391 121.300 -0.649 0.000 3.278 211 W HA 0.335 4.972 4.660 -0.038 0.000 0.308 211 W C -0.527 175.875 176.519 -0.196 0.000 1.253 211 W CA -0.779 56.209 57.345 -0.594 0.000 1.759 211 W CB -1.485 27.248 29.460 -1.212 0.000 1.093 211 W HN -0.173 nan 8.180 nan 0.000 0.648 212 F N 2.429 122.012 119.950 -0.613 0.000 2.564 212 F HA 0.447 4.951 4.527 -0.039 0.000 0.361 212 F C -0.770 174.971 175.800 -0.098 0.000 1.161 212 F CA -0.421 57.326 58.000 -0.421 0.000 1.198 212 F CB 0.186 38.697 39.000 -0.816 0.000 1.424 212 F HN -0.294 nan 8.300 nan 0.000 0.517 213 C N 2.876 122.210 119.300 0.056 0.000 2.456 213 C HA 0.741 5.179 4.460 -0.035 0.000 0.325 213 C C -0.852 174.185 174.990 0.079 0.000 1.217 213 C CA -0.771 58.311 59.018 0.107 0.000 1.687 213 C CB 0.255 27.994 27.740 -0.002 0.000 2.270 213 C HN 0.937 nan 8.230 nan 0.000 0.499 214 W N 2.902 124.135 121.300 -0.111 0.000 3.074 214 W HA 0.758 5.400 4.660 -0.030 0.000 0.332 214 W C -1.479 175.045 176.519 0.008 0.000 1.253 214 W CA -0.576 56.692 57.345 -0.130 0.000 1.180 214 W CB 0.762 30.183 29.460 -0.065 0.000 1.445 214 W HN 0.655 nan 8.180 nan 0.000 0.573 215 D N -0.334 120.107 120.400 0.069 0.000 2.752 215 D HA 0.489 5.107 4.640 -0.035 0.000 0.313 215 D C -0.840 175.583 176.300 0.205 0.000 1.225 215 D CA -0.568 53.464 54.000 0.053 0.000 0.976 215 D CB 1.200 42.087 40.800 0.145 0.000 1.443 215 D HN 0.472 nan 8.370 nan 0.000 0.515 216 T N -2.441 112.205 114.554 0.153 0.000 3.390 216 T HA 0.470 4.798 4.350 -0.035 0.000 0.351 216 T C -2.047 172.728 174.700 0.126 0.000 1.759 216 T CA -1.007 61.197 62.100 0.174 0.000 1.561 216 T CB 0.730 69.695 68.868 0.162 0.000 1.011 216 T HN 0.229 nan 8.240 nan 0.000 0.689 217 P HA 0.351 nan 4.420 nan 0.000 0.251 217 P C 0.507 177.859 177.300 0.087 0.000 1.223 217 P CA -0.155 62.997 63.100 0.086 0.000 0.796 217 P CB 0.057 31.799 31.700 0.069 0.000 1.068 218 A N 1.024 123.920 122.820 0.127 0.000 2.401 218 A HA 0.448 4.747 4.320 -0.035 0.000 0.259 218 A C 0.807 178.456 177.584 0.108 0.000 1.103 218 A CA -0.181 51.943 52.037 0.144 0.000 0.789 218 A CB -0.041 19.128 19.000 0.282 0.000 1.035 218 A HN 0.289 nan 8.150 nan 0.000 0.491 219 S N 1.879 117.625 115.700 0.077 0.000 2.593 219 S HA 0.205 4.654 4.470 -0.035 0.000 0.269 219 S C 1.123 175.742 174.600 0.031 0.000 1.334 219 S CA 0.097 58.324 58.200 0.045 0.000 1.015 219 S CB 0.731 63.948 63.200 0.030 0.000 0.912 219 S HN 0.809 nan 8.310 nan 0.000 0.541 220 R N 0.922 121.428 120.500 0.011 0.000 2.103 220 R HA -0.147 4.172 4.340 -0.035 0.000 0.242 220 R C 1.299 177.580 176.300 -0.032 0.000 1.142 220 R CA 2.407 58.499 56.100 -0.013 0.000 0.960 220 R CB -0.759 29.532 30.300 -0.015 0.000 0.858 220 R HN 0.803 nan 8.270 nan 0.000 0.439 221 D N 0.112 120.497 120.400 -0.025 0.000 2.123 221 D HA -0.125 4.493 4.640 -0.035 0.000 0.200 221 D C 1.319 177.589 176.300 -0.051 0.000 0.976 221 D CA 1.216 55.191 54.000 -0.042 0.000 0.831 221 D CB -0.338 40.444 40.800 -0.030 0.000 0.974 221 D HN 0.297 nan 8.370 nan 0.000 0.469 222 D N 0.529 120.923 120.400 -0.011 0.000 2.123 222 D HA -0.105 4.514 4.640 -0.035 0.000 0.196 222 D C 2.329 178.628 176.300 -0.002 0.000 0.992 222 D CA 0.573 54.586 54.000 0.021 0.000 0.833 222 D CB -0.079 40.775 40.800 0.090 0.000 0.954 222 D HN 0.068 nan 8.370 nan 0.000 0.455 223 V N 1.287 121.184 119.914 -0.027 0.000 2.295 223 V HA -0.222 3.876 4.120 -0.035 0.000 0.246 223 V C 2.293 178.240 176.094 -0.245 0.000 1.049 223 V CA 1.675 63.869 62.300 -0.176 0.000 1.024 223 V CB -0.506 31.227 31.823 -0.150 0.000 0.648 223 V HN 0.156 nan 8.190 nan 0.000 0.447 224 E N -0.471 119.621 120.200 -0.180 0.000 2.204 224 E HA -0.239 4.090 4.350 -0.035 0.000 0.195 224 E C 2.245 178.688 176.600 -0.261 0.000 0.990 224 E CA 1.050 57.334 56.400 -0.194 0.000 0.821 224 E CB -0.045 29.574 29.700 -0.136 0.000 0.750 224 E HN 0.658 nan 8.360 nan 0.000 0.477 225 E N 0.106 120.135 120.200 -0.286 0.000 2.152 225 E HA -0.135 4.194 4.350 -0.035 0.000 0.192 225 E C 1.921 178.019 176.600 -0.836 0.000 0.983 225 E CA 0.762 56.885 56.400 -0.462 0.000 0.818 225 E CB 0.054 29.563 29.700 -0.318 0.000 0.758 225 E HN 0.226 nan 8.360 nan 0.000 0.467 226 A N 1.042 123.548 122.820 -0.524 0.000 1.897 226 A HA -0.109 4.189 4.320 -0.035 0.000 0.215 226 A C 2.123 179.503 177.584 -0.341 0.000 1.181 226 A CA 1.138 52.935 52.037 -0.400 0.000 0.620 226 A CB -0.348 18.526 19.000 -0.210 0.000 0.821 226 A HN 0.117 nan 8.150 nan 0.000 0.443 227 R N -0.661 119.635 120.500 -0.340 0.000 2.148 227 R HA -0.037 4.282 4.340 -0.035 0.000 0.227 227 R C 2.335 178.512 176.300 -0.206 0.000 1.103 227 R CA 1.169 57.121 56.100 -0.246 0.000 0.983 227 R CB -0.208 29.951 30.300 -0.235 0.000 0.874 227 R HN 0.511 nan 8.270 nan 0.000 0.451 228 R N -0.651 119.676 120.500 -0.289 0.000 2.096 228 R HA -0.149 4.170 4.340 -0.035 0.000 0.235 228 R C 1.758 177.982 176.300 -0.126 0.000 1.127 228 R CA 1.742 57.704 56.100 -0.230 0.000 0.968 228 R CB -0.216 29.911 30.300 -0.288 0.000 0.861 228 R HN 0.377 nan 8.270 nan 0.000 0.440 229 Y N 0.019 120.257 120.300 -0.103 0.000 2.145 229 Y HA -0.231 4.297 4.550 -0.036 0.000 0.286 229 Y C 2.238 178.083 175.900 -0.092 0.000 1.145 229 Y CA 0.578 58.612 58.100 -0.109 0.000 1.148 229 Y CB -0.141 38.246 38.460 -0.120 0.000 0.981 229 Y HN 0.046 nan 8.280 nan 0.000 0.507 230 L N -0.244 121.016 121.223 0.061 0.000 2.141 230 L HA -0.169 4.150 4.340 -0.035 0.000 0.209 230 L C 2.622 179.483 176.870 -0.015 0.000 1.094 230 L CA 1.070 55.915 54.840 0.009 0.000 0.763 230 L CB -0.298 41.747 42.059 -0.023 0.000 0.908 230 L HN 0.146 nan 8.230 nan 0.000 0.437 231 R N 0.055 120.535 120.500 -0.033 0.000 2.090 231 R HA -0.143 4.176 4.340 -0.035 0.000 0.228 231 R C 2.467 178.754 176.300 -0.021 0.000 1.110 231 R CA 1.015 57.094 56.100 -0.035 0.000 0.973 231 R CB -0.065 30.203 30.300 -0.053 0.000 0.869 231 R HN 0.149 nan 8.270 nan 0.000 0.440 232 R N 0.043 120.536 120.500 -0.010 0.000 2.091 232 R HA -0.115 4.204 4.340 -0.035 0.000 0.238 232 R C 2.000 178.294 176.300 -0.009 0.000 1.136 232 R CA 1.696 57.793 56.100 -0.005 0.000 0.959 232 R CB -0.341 29.964 30.300 0.009 0.000 0.856 232 R HN 0.292 nan 8.270 nan 0.000 0.437 233 A N 0.418 123.233 122.820 -0.010 0.000 1.972 233 A HA -0.070 4.229 4.320 -0.035 0.000 0.219 233 A C 2.280 179.857 177.584 -0.012 0.000 1.169 233 A CA 1.624 53.651 52.037 -0.018 0.000 0.635 233 A CB -0.610 18.378 19.000 -0.020 0.000 0.810 233 A HN 0.560 nan 8.150 nan 0.000 0.446 234 A N -0.716 122.097 122.820 -0.011 0.000 1.970 234 A HA 0.091 4.390 4.320 -0.035 0.000 0.216 234 A C 0.900 178.480 177.584 -0.008 0.000 1.170 234 A CA 0.468 52.499 52.037 -0.010 0.000 0.645 234 A CB -0.104 18.887 19.000 -0.015 0.000 0.816 234 A HN 0.396 nan 8.150 nan 0.000 0.447 235 E N 0.546 120.741 120.200 -0.009 0.000 2.331 235 E HA 0.283 4.611 4.350 -0.035 0.000 0.272 235 E C -0.409 176.191 176.600 -0.000 0.000 1.036 235 E CA -0.432 55.964 56.400 -0.006 0.000 0.864 235 E CB 1.047 30.742 29.700 -0.008 0.000 1.035 235 E HN 0.239 nan 8.360 nan 0.000 0.408 236 K N 4.000 124.402 120.400 0.004 0.000 2.379 236 K HA 0.131 4.430 4.320 -0.035 0.000 0.284 236 K C -2.161 174.447 176.600 0.013 0.000 1.044 236 K CA -1.186 55.108 56.287 0.011 0.000 0.974 236 K CB 0.118 32.626 32.500 0.013 0.000 0.962 236 K HN 0.164 nan 8.250 nan 0.000 0.474 237 P HA 0.089 nan 4.420 nan 0.000 0.271 237 P C -1.119 176.195 177.300 0.023 0.000 1.226 237 P CA -0.335 62.777 63.100 0.021 0.000 0.765 237 P CB 1.044 32.761 31.700 0.029 0.000 0.835 238 A N 3.868 126.697 122.820 0.015 0.000 2.409 238 A HA 0.343 4.642 4.320 -0.035 0.000 0.267 238 A C 0.369 177.960 177.584 0.012 0.000 1.127 238 A CA -0.248 51.797 52.037 0.012 0.000 0.795 238 A CB -0.282 18.721 19.000 0.006 0.000 1.061 238 A HN 0.663 nan 8.150 nan 0.000 0.502 239 K N 1.262 121.668 120.400 0.010 0.000 6.490 239 K HA -0.103 4.196 4.320 -0.035 0.000 0.811 239 K C -1.220 175.389 176.600 0.017 0.000 2.112 239 K CA 0.135 56.422 56.287 0.000 0.000 1.664 239 K CB -1.189 31.308 32.500 -0.006 0.000 2.161 239 K HN 0.706 nan 8.250 nan 0.000 0.289 240 L N 5.471 126.707 121.223 0.022 0.000 2.357 240 L HA 0.252 4.570 4.340 -0.035 0.000 0.273 240 L C 1.849 178.740 176.870 0.035 0.000 1.080 240 L CA -0.803 54.083 54.840 0.076 0.000 0.803 240 L CB 0.757 42.935 42.059 0.198 0.000 1.174 240 L HN 0.594 nan 8.230 nan 0.000 0.443 241 L N 1.533 122.810 121.223 0.090 0.000 2.291 241 L HA -0.200 4.119 4.340 -0.035 0.000 0.214 241 L C 2.109 179.024 176.870 0.074 0.000 1.120 241 L CA 0.998 55.877 54.840 0.065 0.000 0.799 241 L CB -0.344 41.766 42.059 0.085 0.000 0.925 241 L HN 0.738 nan 8.230 nan 0.000 0.446 242 Y N -0.219 120.106 120.300 0.042 0.000 2.314 242 Y HA -0.101 4.429 4.550 -0.035 0.000 0.293 242 Y C 2.090 178.012 175.900 0.038 0.000 1.129 242 Y CA 0.787 58.917 58.100 0.051 0.000 1.201 242 Y CB -0.512 37.986 38.460 0.064 0.000 0.999 242 Y HN 0.119 nan 8.280 nan 0.000 0.541 243 E N 1.059 120.783 120.200 -0.793 0.000 2.110 243 E HA -0.176 4.152 4.350 -0.035 0.000 0.193 243 E C 1.190 177.625 176.600 -0.275 0.000 0.988 243 E CA 1.192 57.168 56.400 -0.706 0.000 0.804 243 E CB -0.164 29.180 29.700 -0.593 0.000 0.745 243 E HN 0.778 nan 8.360 nan 0.000 0.458 244 E N 1.251 121.346 120.200 -0.174 0.000 2.330 244 E HA 0.291 4.620 4.350 -0.035 0.000 0.210 244 E C 0.222 176.782 176.600 -0.067 0.000 1.256 244 E CA 0.138 56.479 56.400 -0.098 0.000 1.346 244 E CB -0.305 29.350 29.700 -0.075 0.000 1.308 244 E HN 0.148 nan 8.360 nan 0.000 0.441 245 A N 0.000 122.788 122.820 -0.054 0.000 2.254 245 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 245 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 245 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486