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 3q09_1_D DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.653 176.600 0.088 0.000 0.988 8 K CA 0.000 56.317 56.287 0.050 0.000 0.838 8 K CB 0.000 32.517 32.500 0.028 0.000 1.064 9 I N 3.716 124.342 120.570 0.093 0.000 2.411 9 I HA 0.239 4.410 4.170 0.002 0.000 0.284 9 I C -0.515 175.642 176.117 0.066 0.000 1.012 9 I CA -0.482 60.892 61.300 0.122 0.000 1.119 9 I CB 1.510 39.567 38.000 0.094 0.000 1.261 9 I HN 0.398 nan 8.210 nan 0.000 0.448 10 E N 6.293 126.537 120.200 0.073 0.000 2.151 10 E HA 0.265 4.616 4.350 0.002 0.000 0.275 10 E C 0.526 177.140 176.600 0.024 0.000 0.936 10 E CA -0.553 55.871 56.400 0.039 0.000 0.777 10 E CB 2.556 32.279 29.700 0.038 0.000 1.108 10 E HN 0.527 nan 8.360 nan 0.000 0.401 11 R N 3.023 123.524 120.500 0.001 0.000 2.094 11 R HA -0.172 4.169 4.340 0.002 0.000 0.239 11 R C 1.905 178.202 176.300 -0.006 0.000 1.137 11 R CA 2.192 58.283 56.100 -0.015 0.000 0.943 11 R CB -0.593 29.693 30.300 -0.023 0.000 0.850 11 R HN 0.700 nan 8.270 nan 0.000 0.433 12 G N -0.952 107.851 108.800 0.004 0.000 2.475 12 G HA2 -0.256 3.705 3.960 0.002 0.000 0.220 12 G HA3 -0.256 3.705 3.960 0.002 0.000 0.220 12 G C 1.225 176.136 174.900 0.018 0.000 1.125 12 G CA 1.386 46.492 45.100 0.010 0.000 0.755 12 G HN 0.411 nan 8.290 nan 0.000 0.565 13 T N 0.229 114.801 114.554 0.031 0.000 2.866 13 T HA 0.106 4.457 4.350 0.002 0.000 0.250 13 T C 2.259 176.998 174.700 0.065 0.000 1.033 13 T CA 0.531 62.663 62.100 0.054 0.000 1.145 13 T CB -0.046 68.869 68.868 0.078 0.000 0.866 13 T HN 0.201 nan 8.240 nan 0.000 0.434 14 I N 1.009 121.610 120.570 0.051 0.000 2.394 14 I HA -0.016 4.155 4.170 0.002 0.000 0.251 14 I C 1.540 177.616 176.117 -0.069 0.000 1.136 14 I CA 1.106 62.394 61.300 -0.020 0.000 1.425 14 I CB 0.014 37.911 38.000 -0.173 0.000 1.079 14 I HN 0.197 nan 8.210 nan 0.000 0.425 15 L N -0.116 121.076 121.223 -0.052 0.000 2.622 15 L HA -0.087 4.255 4.340 0.002 0.000 0.233 15 L C 1.707 178.548 176.870 -0.050 0.000 1.156 15 L CA 0.649 55.454 54.840 -0.059 0.000 0.866 15 L CB -0.514 41.519 42.059 -0.044 0.000 0.980 15 L HN 0.223 nan 8.230 nan 0.000 0.448 16 T N -2.172 112.368 114.554 -0.023 0.000 2.955 16 T HA 0.102 4.453 4.350 0.002 0.000 0.251 16 T C 0.769 175.467 174.700 -0.003 0.000 1.002 16 T CA -0.008 62.087 62.100 -0.008 0.000 0.970 16 T CB 0.528 69.403 68.868 0.011 0.000 1.091 16 T HN 0.213 nan 8.240 nan 0.000 0.495 17 Q N 2.091 121.898 119.800 0.011 0.000 2.227 17 Q HA 0.339 4.680 4.340 0.002 0.000 0.245 17 Q C -2.492 173.510 176.000 0.003 0.000 0.926 17 Q CA -2.212 53.612 55.803 0.035 0.000 0.895 17 Q CB 1.304 30.113 28.738 0.119 0.000 1.230 17 Q HN 0.197 nan 8.270 nan 0.000 0.450 18 P HA 0.085 nan 4.420 nan 0.000 0.276 18 P C 0.033 177.319 177.300 -0.023 0.000 1.244 18 P CA 0.162 63.246 63.100 -0.026 0.000 0.801 18 P CB 0.765 32.449 31.700 -0.026 0.000 1.006 19 G N -0.228 108.519 108.800 -0.088 0.000 2.147 19 G HA2 -0.161 3.801 3.960 0.002 0.000 0.244 19 G HA3 -0.161 3.801 3.960 0.002 0.000 0.244 19 G C -0.246 174.526 174.900 -0.215 0.000 1.005 19 G CA -0.148 44.866 45.100 -0.144 0.000 0.713 19 G HN 0.514 nan 8.290 nan 0.000 0.515 20 V N 1.198 120.985 119.914 -0.211 0.000 2.350 20 V HA 0.592 4.713 4.120 0.002 0.000 0.276 20 V C 0.387 176.366 176.094 -0.191 0.000 1.028 20 V CA -0.843 61.335 62.300 -0.203 0.000 0.860 20 V CB 0.823 32.549 31.823 -0.160 0.000 0.990 20 V HN 0.226 nan 8.190 nan 0.000 0.453 21 F N 3.051 123.038 119.950 0.061 0.000 2.456 21 F HA 0.558 5.086 4.527 0.002 0.000 0.358 21 F C 1.114 176.957 175.800 0.071 0.000 1.095 21 F CA 0.092 58.148 58.000 0.094 0.000 1.216 21 F CB 0.895 39.925 39.000 0.050 0.000 1.125 21 F HN 0.523 nan 8.300 nan 0.000 0.549 22 G N 1.977 110.932 108.800 0.258 0.000 2.415 22 G HA2 0.587 4.548 3.960 0.002 0.000 0.327 22 G HA3 0.587 4.548 3.960 0.002 0.000 0.327 22 G C -1.695 173.166 174.900 -0.064 0.000 1.182 22 G CA -0.644 44.376 45.100 -0.132 0.000 0.924 22 G HN 0.488 nan 8.290 nan 0.000 0.470 23 V N 2.851 122.659 119.914 -0.177 0.000 2.445 23 V HA 0.325 4.446 4.120 0.002 0.000 0.283 23 V C -0.912 175.146 176.094 -0.060 0.000 1.014 23 V CA -0.679 61.614 62.300 -0.013 0.000 0.852 23 V CB 0.489 32.319 31.823 0.012 0.000 1.021 23 V HN 0.640 nan 8.190 nan 0.000 0.435 24 F N 2.185 122.126 119.950 -0.015 0.000 2.394 24 F HA 0.676 5.205 4.527 0.002 0.000 0.340 24 F C 0.809 176.664 175.800 0.092 0.000 1.105 24 F CA -0.297 57.757 58.000 0.090 0.000 1.124 24 F CB 1.829 40.833 39.000 0.006 0.000 1.145 24 F HN 0.330 nan 8.300 nan 0.000 0.505 25 T N 3.478 118.256 114.554 0.373 0.000 2.937 25 T HA 0.462 4.813 4.350 0.002 0.000 0.297 25 T C -0.585 174.258 174.700 0.239 0.000 0.991 25 T CA -0.782 61.438 62.100 0.200 0.000 0.990 25 T CB 1.330 70.293 68.868 0.159 0.000 0.991 25 T HN 0.211 nan 8.240 nan 0.000 0.440 26 M N 3.422 123.033 119.600 0.018 0.000 2.180 26 M HA 0.597 5.078 4.480 0.002 0.000 0.350 26 M C -1.044 175.146 176.300 -0.183 0.000 1.125 26 M CA -0.688 54.620 55.300 0.014 0.000 1.031 26 M CB 0.141 32.722 32.600 -0.031 0.000 1.623 26 M HN 0.509 nan 8.290 nan 0.000 0.451 27 F N 1.775 121.527 119.950 -0.331 0.000 2.522 27 F HA 0.624 5.152 4.527 0.002 0.000 0.324 27 F C 0.137 175.714 175.800 -0.372 0.000 1.077 27 F CA -0.728 57.042 58.000 -0.383 0.000 0.944 27 F CB 1.693 40.185 39.000 -0.846 0.000 1.175 27 F HN 0.353 nan 8.300 nan 0.000 0.468 28 K N 3.999 124.471 120.400 0.121 0.000 2.376 28 K HA 0.543 4.864 4.320 0.002 0.000 0.257 28 K C -1.309 175.384 176.600 0.154 0.000 0.939 28 K CA -0.579 55.727 56.287 0.032 0.000 0.809 28 K CB 1.189 33.575 32.500 -0.189 0.000 1.121 28 K HN 0.655 nan 8.250 nan 0.000 0.425 29 L N 4.390 125.683 121.223 0.117 0.000 2.453 29 L HA 0.240 4.581 4.340 0.002 0.000 0.272 29 L C 0.820 177.763 176.870 0.123 0.000 1.182 29 L CA -0.123 54.756 54.840 0.065 0.000 0.858 29 L CB 0.455 42.448 42.059 -0.111 0.000 1.120 29 L HN 0.541 nan 8.230 nan 0.000 0.474 30 R N 3.392 123.990 120.500 0.162 0.000 2.531 30 R HA 0.178 4.519 4.340 0.002 0.000 0.273 30 R C -1.529 174.893 176.300 0.203 0.000 1.070 30 R CA -1.611 54.596 56.100 0.179 0.000 1.112 30 R CB 0.608 31.013 30.300 0.174 0.000 1.049 30 R HN 0.342 nan 8.270 nan 0.000 0.508 31 P HA -0.190 nan 4.420 nan 0.000 0.216 31 P C 0.330 177.725 177.300 0.158 0.000 1.150 31 P CA 1.308 64.497 63.100 0.148 0.000 0.843 31 P CB 0.118 31.881 31.700 0.105 0.000 0.787 32 D N -1.653 118.838 120.400 0.150 0.000 2.392 32 D HA -0.193 4.448 4.640 0.002 0.000 0.228 32 D C 1.671 178.073 176.300 0.170 0.000 1.003 32 D CA 0.278 54.355 54.000 0.129 0.000 0.917 32 D CB -1.340 39.515 40.800 0.091 0.000 0.890 32 D HN 0.393 nan 8.370 nan 0.000 0.532 33 W N 2.193 123.518 121.300 0.042 0.000 2.392 33 W HA -0.112 4.549 4.660 0.001 0.000 0.279 33 W C 0.562 177.095 176.519 0.023 0.000 1.225 33 W CA 0.706 58.072 57.345 0.035 0.000 1.233 33 W CB -0.122 29.370 29.460 0.054 0.000 1.122 33 W HN -0.063 nan 8.180 nan 0.000 0.561 34 N N 0.849 119.561 118.700 0.020 0.000 2.515 34 N HA -0.075 4.666 4.740 0.002 0.000 0.185 34 N C 1.139 176.572 175.510 -0.128 0.000 1.109 34 N CA 0.886 53.880 53.050 -0.094 0.000 0.903 34 N CB -0.162 38.334 38.487 0.015 0.000 0.969 34 N HN 0.359 nan 8.380 nan 0.000 0.450 35 K N 0.201 120.541 120.400 -0.100 0.000 2.360 35 K HA 0.179 4.500 4.320 0.002 0.000 0.196 35 K C 0.077 176.603 176.600 -0.123 0.000 1.049 35 K CA -0.074 56.163 56.287 -0.083 0.000 1.049 35 K CB 1.012 33.496 32.500 -0.027 0.000 0.881 35 K HN -0.124 nan 8.250 nan 0.000 0.542 36 V N 4.646 124.440 119.914 -0.201 0.000 2.509 36 V HA -0.007 4.115 4.120 0.002 0.000 0.297 36 V C -2.266 173.672 176.094 -0.260 0.000 1.014 36 V CA -1.117 61.035 62.300 -0.247 0.000 1.127 36 V CB 0.021 31.598 31.823 -0.409 0.000 0.925 36 V HN 0.095 nan 8.190 nan 0.000 0.480 37 P HA 0.011 nan 4.420 nan 0.000 0.262 37 P C -0.167 177.029 177.300 -0.173 0.000 1.199 37 P CA 0.179 63.194 63.100 -0.142 0.000 0.763 37 P CB 0.404 32.045 31.700 -0.098 0.000 0.790 38 V N 3.682 123.496 119.914 -0.166 0.000 2.557 38 V HA 0.197 4.318 4.120 0.002 0.000 0.301 38 V C 1.062 177.084 176.094 -0.120 0.000 1.026 38 V CA 1.871 64.071 62.300 -0.166 0.000 1.137 38 V CB -0.604 31.144 31.823 -0.125 0.000 0.917 38 V HN 0.918 nan 8.190 nan 0.000 0.484 39 A N 3.875 126.625 122.820 -0.117 0.000 3.139 39 A HA -0.152 4.169 4.320 0.002 0.000 0.200 39 A C 1.645 179.184 177.584 -0.074 0.000 0.659 39 A CA 0.782 52.773 52.037 -0.078 0.000 2.093 39 A CB -1.731 17.231 19.000 -0.063 0.000 0.786 39 A HN 0.803 nan 8.150 nan 0.000 0.610 40 E N 0.134 120.275 120.200 -0.099 0.000 2.072 40 E HA -0.114 4.237 4.350 0.002 0.000 0.191 40 E C 2.115 178.655 176.600 -0.100 0.000 0.985 40 E CA 1.140 57.487 56.400 -0.088 0.000 0.801 40 E CB -0.057 29.584 29.700 -0.099 0.000 0.750 40 E HN 0.632 nan 8.360 nan 0.000 0.452 41 R N 0.374 120.747 120.500 -0.212 0.000 2.080 41 R HA -0.110 4.231 4.340 0.002 0.000 0.236 41 R C 2.414 178.693 176.300 -0.036 0.000 1.137 41 R CA 1.627 57.567 56.100 -0.266 0.000 0.943 41 R CB 0.029 30.032 30.300 -0.495 0.000 0.846 41 R HN -0.030 nan 8.270 nan 0.000 0.431 42 K N -0.751 119.617 120.400 -0.052 0.000 2.148 42 K HA -0.042 4.279 4.320 0.002 0.000 0.204 42 K C 1.949 178.551 176.600 0.003 0.000 1.050 42 K CA 1.344 57.624 56.287 -0.011 0.000 0.942 42 K CB -0.221 32.262 32.500 -0.027 0.000 0.724 42 K HN 0.336 nan 8.250 nan 0.000 0.446 43 G N 0.864 109.660 108.800 -0.007 0.000 2.679 43 G HA2 -0.081 3.880 3.960 0.002 0.000 0.212 43 G HA3 -0.081 3.880 3.960 0.002 0.000 0.212 43 G C 1.509 176.423 174.900 0.023 0.000 1.137 43 G CA 0.685 45.786 45.100 0.002 0.000 0.787 43 G HN 0.307 nan 8.290 nan 0.000 0.534 44 A N 0.866 123.718 122.820 0.053 0.000 2.066 44 A HA 0.396 4.718 4.320 0.002 0.000 0.218 44 A C 2.684 180.307 177.584 0.065 0.000 1.157 44 A CA 1.715 53.804 52.037 0.087 0.000 0.670 44 A CB -0.376 18.748 19.000 0.207 0.000 0.804 44 A HN 0.554 nan 8.150 nan 0.000 0.453 45 A N -0.107 122.741 122.820 0.047 0.000 1.898 45 A HA -0.111 4.210 4.320 0.002 0.000 0.216 45 A C 1.942 179.543 177.584 0.028 0.000 1.181 45 A CA 1.975 54.026 52.037 0.024 0.000 0.620 45 A CB -0.416 18.585 19.000 0.001 0.000 0.819 45 A HN 0.478 nan 8.150 nan 0.000 0.442 46 E N 0.255 120.469 120.200 0.024 0.000 2.085 46 E HA -0.214 4.137 4.350 0.002 0.000 0.194 46 E C 1.931 178.553 176.600 0.037 0.000 0.994 46 E CA 1.733 58.148 56.400 0.024 0.000 0.801 46 E CB -0.300 29.409 29.700 0.015 0.000 0.743 46 E HN 0.690 nan 8.360 nan 0.000 0.453 47 E N -0.662 119.560 120.200 0.038 0.000 2.085 47 E HA -0.169 4.182 4.350 0.002 0.000 0.194 47 E C 1.977 178.620 176.600 0.071 0.000 0.994 47 E CA 1.433 57.858 56.400 0.041 0.000 0.801 47 E CB 0.088 29.803 29.700 0.025 0.000 0.743 47 E HN 0.187 nan 8.360 nan 0.000 0.453 48 V N 1.064 121.037 119.914 0.098 0.000 2.323 48 V HA -0.216 3.905 4.120 0.002 0.000 0.244 48 V C 2.432 178.618 176.094 0.153 0.000 1.041 48 V CA 1.736 64.138 62.300 0.169 0.000 1.025 48 V CB -0.433 31.512 31.823 0.203 0.000 0.656 48 V HN 0.229 nan 8.190 nan 0.000 0.451 49 K N 0.089 120.547 120.400 0.097 0.000 2.074 49 K HA -0.260 4.061 4.320 0.002 0.000 0.209 49 K C 2.286 178.940 176.600 0.090 0.000 1.048 49 K CA 1.800 58.134 56.287 0.079 0.000 0.926 49 K CB -0.132 32.393 32.500 0.043 0.000 0.713 49 K HN 0.355 nan 8.250 nan 0.000 0.444 50 K N 0.310 120.759 120.400 0.082 0.000 2.097 50 K HA -0.145 4.176 4.320 0.002 0.000 0.205 50 K C 2.122 178.793 176.600 0.119 0.000 1.050 50 K CA 0.931 57.264 56.287 0.078 0.000 0.938 50 K CB -0.131 32.402 32.500 0.055 0.000 0.718 50 K HN 0.084 nan 8.250 nan 0.000 0.442 51 L N 1.439 122.753 121.223 0.152 0.000 2.083 51 L HA -0.142 4.199 4.340 0.002 0.000 0.209 51 L C 1.891 178.995 176.870 0.389 0.000 1.083 51 L CA 1.460 56.438 54.840 0.230 0.000 0.752 51 L CB -0.157 41.988 42.059 0.143 0.000 0.899 51 L HN 0.108 nan 8.230 nan 0.000 0.433 52 I N -0.741 120.023 120.570 0.324 0.000 2.252 52 I HA -0.255 3.916 4.170 0.002 0.000 0.245 52 I C 2.300 178.527 176.117 0.183 0.000 1.102 52 I CA 1.312 62.779 61.300 0.278 0.000 1.385 52 I CB -0.293 37.804 38.000 0.162 0.000 1.064 52 I HN 0.308 nan 8.210 nan 0.000 0.414 53 E N 0.531 120.811 120.200 0.133 0.000 2.152 53 E HA -0.224 4.127 4.350 0.002 0.000 0.192 53 E C 2.083 178.728 176.600 0.075 0.000 0.983 53 E CA 0.613 57.062 56.400 0.081 0.000 0.818 53 E CB -0.018 29.714 29.700 0.053 0.000 0.758 53 E HN 0.346 nan 8.360 nan 0.000 0.467 54 K N 0.600 121.060 120.400 0.098 0.000 2.147 54 K HA -0.164 4.157 4.320 0.002 0.000 0.205 54 K C 0.872 177.426 176.600 -0.077 0.000 1.049 54 K CA 1.292 57.590 56.287 0.019 0.000 0.936 54 K CB 0.004 32.526 32.500 0.035 0.000 0.722 54 K HN 0.180 nan 8.250 nan 0.000 0.446 55 H N -0.164 118.977 119.070 0.119 0.000 2.505 55 H HA 0.191 4.748 4.556 0.002 0.000 0.289 55 H C 1.003 176.352 175.328 0.034 0.000 1.052 55 H CA -0.126 55.989 56.048 0.111 0.000 1.156 55 H CB 0.601 30.510 29.762 0.245 0.000 1.507 55 H HN 0.134 nan 8.280 nan 0.000 0.548 56 K N 0.395 120.847 120.400 0.087 0.000 2.117 56 K HA -0.243 4.078 4.320 0.002 0.000 0.215 56 K C 0.759 177.381 176.600 0.036 0.000 1.053 56 K CA 2.071 58.383 56.287 0.041 0.000 0.935 56 K CB 0.061 32.578 32.500 0.027 0.000 0.719 56 K HN 0.339 nan 8.250 nan 0.000 0.460 57 D N -0.913 119.512 120.400 0.041 0.000 2.354 57 D HA 0.006 4.647 4.640 0.002 0.000 0.209 57 D C 1.208 177.553 176.300 0.076 0.000 1.015 57 D CA 0.436 54.465 54.000 0.048 0.000 0.867 57 D CB 0.158 40.976 40.800 0.030 0.000 0.933 57 D HN 0.213 nan 8.370 nan 0.000 0.520 58 N N -0.204 118.551 118.700 0.092 0.000 2.508 58 N HA 0.022 4.763 4.740 0.002 0.000 0.186 58 N C 0.698 176.256 175.510 0.080 0.000 1.034 58 N CA 0.446 53.570 53.050 0.124 0.000 0.885 58 N CB 1.272 39.889 38.487 0.217 0.000 1.135 58 N HN 0.100 nan 8.380 nan 0.000 0.435 59 V N -1.171 118.748 119.914 0.008 0.000 3.114 59 V HA 0.599 4.720 4.120 0.002 0.000 0.308 59 V C -0.964 175.023 176.094 -0.179 0.000 1.168 59 V CA -1.247 60.980 62.300 -0.122 0.000 1.015 59 V CB 2.380 34.062 31.823 -0.234 0.000 1.050 59 V HN -0.059 nan 8.190 nan 0.000 0.433 60 L N 3.088 124.186 121.223 -0.209 0.000 2.307 60 L HA 0.824 5.165 4.340 0.002 0.000 0.282 60 L C -0.458 176.241 176.870 -0.286 0.000 1.051 60 L CA 0.086 54.804 54.840 -0.204 0.000 0.804 60 L CB 1.588 43.550 42.059 -0.162 0.000 1.197 60 L HN 0.708 nan 8.230 nan 0.000 0.431 61 V N 3.947 123.698 119.914 -0.271 0.000 2.604 61 V HA 0.594 4.715 4.120 0.002 0.000 0.305 61 V C -0.837 175.155 176.094 -0.169 0.000 1.043 61 V CA -0.767 61.363 62.300 -0.283 0.000 0.888 61 V CB 1.747 33.361 31.823 -0.348 0.000 0.995 61 V HN 0.714 nan 8.190 nan 0.000 0.429 62 D N 2.728 123.043 120.400 -0.141 0.000 2.527 62 D HA 0.709 5.350 4.640 0.002 0.000 0.233 62 D C -1.393 174.636 176.300 -0.451 0.000 1.063 62 D CA -0.381 53.435 54.000 -0.306 0.000 0.880 62 D CB 3.036 43.663 40.800 -0.289 0.000 1.457 62 D HN 0.326 nan 8.370 nan 0.000 0.475 63 L N 2.003 122.726 121.223 -0.834 0.000 2.436 63 L HA 0.450 4.791 4.340 0.002 0.000 0.268 63 L C -1.908 174.364 176.870 -0.995 0.000 0.974 63 L CA -0.560 53.759 54.840 -0.868 0.000 0.826 63 L CB 1.416 43.069 42.059 -0.676 0.000 1.291 63 L HN 0.305 nan 8.230 nan 0.000 0.406 64 Y N 4.325 124.281 120.300 -0.572 0.000 2.462 64 Y HA 0.627 5.178 4.550 0.002 0.000 0.346 64 Y C -0.626 175.136 175.900 -0.230 0.000 0.976 64 Y CA -0.999 56.814 58.100 -0.479 0.000 1.044 64 Y CB 1.993 39.902 38.460 -0.918 0.000 1.230 64 Y HN 0.479 nan 8.280 nan 0.000 0.455 65 L N 2.905 124.201 121.223 0.123 0.000 2.257 65 L HA 0.447 4.788 4.340 0.002 0.000 0.290 65 L C 0.723 177.717 176.870 0.207 0.000 1.044 65 L CA 0.297 55.241 54.840 0.174 0.000 0.810 65 L CB 0.794 42.975 42.059 0.204 0.000 1.193 65 L HN 0.882 nan 8.230 nan 0.000 0.425 66 T N 0.769 115.459 114.554 0.226 0.000 3.010 66 T HA 0.196 4.547 4.350 0.002 0.000 0.257 66 T C 0.939 175.719 174.700 0.133 0.000 1.020 66 T CA -0.321 61.899 62.100 0.199 0.000 0.938 66 T CB -0.197 68.810 68.868 0.233 0.000 1.049 66 T HN 0.508 nan 8.240 nan 0.000 0.522 67 R N 1.267 121.846 120.500 0.132 0.000 2.504 67 R HA 0.360 4.701 4.340 0.002 0.000 0.291 67 R C 1.494 177.843 176.300 0.082 0.000 0.974 67 R CA 1.685 57.843 56.100 0.096 0.000 1.077 67 R CB -0.523 29.839 30.300 0.103 0.000 0.926 67 R HN 0.494 nan 8.270 nan 0.000 0.407 68 G N 3.067 111.902 108.800 0.059 0.000 2.234 68 G HA2 -0.260 3.701 3.960 0.002 0.000 0.235 68 G HA3 -0.260 3.701 3.960 0.002 0.000 0.235 68 G C 0.416 175.344 174.900 0.047 0.000 0.997 68 G CA 0.261 45.392 45.100 0.052 0.000 0.623 68 G HN 0.551 nan 8.290 nan 0.000 0.514 69 L N -0.283 120.971 121.223 0.052 0.000 2.878 69 L HA 0.458 4.799 4.340 0.002 0.000 0.253 69 L C 0.240 177.120 176.870 0.017 0.000 1.135 69 L CA 0.074 54.938 54.840 0.040 0.000 0.943 69 L CB 0.475 42.571 42.059 0.061 0.000 1.307 69 L HN 0.033 nan 8.230 nan 0.000 0.545 70 E N -0.410 119.797 120.200 0.013 0.000 2.293 70 E HA 0.308 4.659 4.350 0.002 0.000 0.270 70 E C 0.058 176.629 176.600 -0.048 0.000 0.879 70 E CA -0.189 56.200 56.400 -0.018 0.000 0.756 70 E CB 2.250 31.941 29.700 -0.015 0.000 1.208 70 E HN -0.170 nan 8.360 nan 0.000 0.428 71 T N 0.804 115.317 114.554 -0.068 0.000 2.896 71 T HA -0.038 4.313 4.350 0.002 0.000 0.263 71 T C 0.807 175.389 174.700 -0.197 0.000 1.050 71 T CA 1.012 63.053 62.100 -0.097 0.000 1.140 71 T CB -0.013 68.812 68.868 -0.070 0.000 0.877 71 T HN 0.366 nan 8.240 nan 0.000 0.457 72 N N 1.430 120.001 118.700 -0.215 0.000 2.389 72 N HA 0.259 5.000 4.740 0.002 0.000 0.260 72 N C -0.873 174.427 175.510 -0.351 0.000 1.191 72 N CA -0.354 52.446 53.050 -0.417 0.000 0.885 72 N CB 0.663 39.004 38.487 -0.244 0.000 1.162 72 N HN 0.263 nan 8.380 nan 0.000 0.512 73 S N -1.760 113.812 115.700 -0.213 0.000 2.543 73 S HA 0.294 4.765 4.470 0.002 0.000 0.274 73 S C -0.644 173.936 174.600 -0.033 0.000 1.149 73 S CA -0.872 57.252 58.200 -0.127 0.000 0.866 73 S CB 1.949 65.124 63.200 -0.042 0.000 1.111 73 S HN -0.132 nan 8.310 nan 0.000 0.457 74 D N 0.358 120.763 120.400 0.009 0.000 2.324 74 D HA 0.294 4.935 4.640 0.002 0.000 0.212 74 D C 0.259 176.738 176.300 0.299 0.000 0.984 74 D CA 1.172 55.266 54.000 0.156 0.000 0.885 74 D CB 0.237 41.170 40.800 0.221 0.000 0.996 74 D HN 0.609 nan 8.370 nan 0.000 0.505 75 F N -0.061 119.961 119.950 0.120 0.000 2.713 75 F HA 0.581 5.109 4.527 0.002 0.000 0.311 75 F C -1.669 174.288 175.800 0.261 0.000 1.141 75 F CA -1.942 56.111 58.000 0.089 0.000 0.939 75 F CB 0.797 39.736 39.000 -0.102 0.000 1.325 75 F HN -0.212 nan 8.300 nan 0.000 0.453 76 F N -0.080 119.950 119.950 0.134 0.000 2.613 76 F HA 0.845 5.373 4.527 0.002 0.000 0.310 76 F C -2.171 173.747 175.800 0.196 0.000 1.085 76 F CA -1.802 56.291 58.000 0.155 0.000 0.945 76 F CB 1.395 40.503 39.000 0.180 0.000 1.298 76 F HN 0.468 nan 8.300 nan 0.000 0.455 77 F N 1.864 122.059 119.950 0.409 0.000 2.399 77 F HA 0.607 5.135 4.527 0.002 0.000 0.328 77 F C 0.315 176.266 175.800 0.251 0.000 1.084 77 F CA -0.611 57.496 58.000 0.179 0.000 1.053 77 F CB 1.628 40.683 39.000 0.092 0.000 1.209 77 F HN 0.579 nan 8.300 nan 0.000 0.502 78 R N 3.527 124.188 120.500 0.269 0.000 2.360 78 R HA 0.488 4.829 4.340 0.002 0.000 0.318 78 R C -1.613 174.552 176.300 -0.226 0.000 0.950 78 R CA -0.583 55.409 56.100 -0.180 0.000 0.837 78 R CB 0.502 30.659 30.300 -0.238 0.000 1.165 78 R HN 0.456 nan 8.270 nan 0.000 0.458 79 I N 3.496 123.887 120.570 -0.298 0.000 2.412 79 I HA 0.324 4.495 4.170 0.002 0.000 0.296 79 I C -0.474 175.486 176.117 -0.261 0.000 0.987 79 I CA -1.107 60.030 61.300 -0.272 0.000 1.180 79 I CB 1.555 39.423 38.000 -0.220 0.000 1.340 79 I HN 0.609 nan 8.210 nan 0.000 0.455 80 N N 4.037 122.606 118.700 -0.219 0.000 2.342 80 N HA 0.809 5.551 4.740 0.002 0.000 0.293 80 N C -0.891 174.521 175.510 -0.162 0.000 1.026 80 N CA -0.460 52.501 53.050 -0.149 0.000 0.857 80 N CB 2.460 40.864 38.487 -0.140 0.000 1.256 80 N HN 0.778 nan 8.380 nan 0.000 0.484 81 A N 0.818 123.583 122.820 -0.092 0.000 2.587 81 A HA 0.429 4.750 4.320 0.002 0.000 0.293 81 A C -0.977 176.585 177.584 -0.036 0.000 1.087 81 A CA -0.545 51.441 52.037 -0.085 0.000 0.692 81 A CB 0.494 19.514 19.000 0.034 0.000 1.291 81 A HN 0.712 nan 8.150 nan 0.000 0.407 82 Y N 0.066 120.464 120.300 0.163 0.000 2.544 82 Y HA 0.156 4.707 4.550 0.002 0.000 0.286 82 Y C 0.539 176.624 175.900 0.308 0.000 1.141 82 Y CA 1.180 59.390 58.100 0.182 0.000 1.299 82 Y CB 0.558 39.077 38.460 0.098 0.000 1.030 82 Y HN 0.616 nan 8.280 nan 0.000 0.543 83 D N -0.691 119.935 120.400 0.377 0.000 2.479 83 D HA 0.103 4.744 4.640 0.002 0.000 0.246 83 D C 0.531 176.828 176.300 -0.004 0.000 1.336 83 D CA -0.360 53.767 54.000 0.210 0.000 0.967 83 D CB 1.011 41.903 40.800 0.153 0.000 1.275 83 D HN 0.008 nan 8.370 nan 0.000 0.577 84 L N 4.563 125.536 121.223 -0.417 0.000 2.081 84 L HA -0.095 4.246 4.340 0.002 0.000 0.212 84 L C 2.092 178.842 176.870 -0.200 0.000 1.080 84 L CA 2.688 57.223 54.840 -0.509 0.000 0.754 84 L CB -0.610 40.895 42.059 -0.924 0.000 0.893 84 L HN 0.556 nan 8.230 nan 0.000 0.433 85 A N -0.844 121.888 122.820 -0.145 0.000 1.927 85 A HA -0.314 4.007 4.320 0.002 0.000 0.220 85 A C 2.395 179.977 177.584 -0.003 0.000 1.185 85 A CA 2.355 54.358 52.037 -0.057 0.000 0.639 85 A CB -0.581 18.402 19.000 -0.029 0.000 0.820 85 A HN 0.562 nan 8.150 nan 0.000 0.451 86 K N -0.896 119.518 120.400 0.024 0.000 2.167 86 K HA 0.094 4.415 4.320 0.002 0.000 0.203 86 K C 2.336 178.983 176.600 0.078 0.000 1.052 86 K CA 0.771 57.106 56.287 0.079 0.000 0.956 86 K CB -0.242 32.322 32.500 0.107 0.000 0.735 86 K HN 0.456 nan 8.250 nan 0.000 0.451 87 A N 1.490 124.329 122.820 0.032 0.000 1.902 87 A HA -0.265 4.056 4.320 0.002 0.000 0.217 87 A C 2.122 179.733 177.584 0.046 0.000 1.181 87 A CA 1.541 53.594 52.037 0.026 0.000 0.623 87 A CB -0.558 18.437 19.000 -0.007 0.000 0.818 87 A HN 0.348 nan 8.150 nan 0.000 0.443 88 Q N -0.821 118.986 119.800 0.012 0.000 2.061 88 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 88 Q C 2.050 178.059 176.000 0.015 0.000 0.984 88 Q CA 2.268 58.077 55.803 0.009 0.000 0.846 88 Q CB -0.309 28.421 28.738 -0.012 0.000 0.902 88 Q HN 0.627 nan 8.270 nan 0.000 0.421 89 T N 0.635 115.208 114.554 0.032 0.000 2.746 89 T HA -0.159 4.192 4.350 0.002 0.000 0.267 89 T C 1.271 175.935 174.700 -0.060 0.000 1.039 89 T CA 1.272 63.391 62.100 0.033 0.000 1.142 89 T CB -0.447 68.486 68.868 0.109 0.000 0.866 89 T HN 0.355 nan 8.240 nan 0.000 0.444 90 F N 1.833 121.648 119.950 -0.226 0.000 2.075 90 F HA -0.118 4.410 4.527 0.002 0.000 0.297 90 F C 2.149 177.784 175.800 -0.276 0.000 1.113 90 F CA 1.296 59.013 58.000 -0.472 0.000 1.218 90 F CB -0.337 38.397 39.000 -0.443 0.000 0.984 90 F HN -0.025 nan 8.300 nan 0.000 0.472 91 M N 0.063 119.580 119.600 -0.138 0.000 2.086 91 M HA -0.163 4.318 4.480 0.002 0.000 0.261 91 M C 2.376 178.638 176.300 -0.063 0.000 1.067 91 M CA 1.521 56.769 55.300 -0.088 0.000 1.116 91 M CB -1.464 31.181 32.600 0.075 0.000 1.348 91 M HN 0.155 nan 8.290 nan 0.000 0.407 92 R N 0.242 120.708 120.500 -0.057 0.000 2.091 92 R HA -0.154 4.187 4.340 0.002 0.000 0.238 92 R C 2.018 178.262 176.300 -0.094 0.000 1.136 92 R CA 1.532 57.612 56.100 -0.034 0.000 0.959 92 R CB -0.019 30.268 30.300 -0.021 0.000 0.856 92 R HN 0.475 nan 8.270 nan 0.000 0.437 93 E N -0.901 119.181 120.200 -0.195 0.000 2.208 93 E HA -0.176 4.175 4.350 0.002 0.000 0.193 93 E C 1.542 177.979 176.600 -0.272 0.000 0.988 93 E CA 0.691 56.964 56.400 -0.211 0.000 0.828 93 E CB -0.057 29.532 29.700 -0.185 0.000 0.763 93 E HN 0.297 nan 8.360 nan 0.000 0.478 94 F N 1.939 121.562 119.950 -0.544 0.000 2.234 94 F HA -0.105 4.423 4.527 0.002 0.000 0.299 94 F C 1.911 177.571 175.800 -0.233 0.000 1.087 94 F CA 1.289 59.012 58.000 -0.462 0.000 1.340 94 F CB 0.145 38.765 39.000 -0.632 0.000 1.031 94 F HN -0.202 nan 8.300 nan 0.000 0.500 95 R N -0.706 119.625 120.500 -0.282 0.000 2.236 95 R HA 0.008 4.349 4.340 0.002 0.000 0.208 95 R C 2.101 178.260 176.300 -0.235 0.000 1.036 95 R CA 0.911 56.860 56.100 -0.252 0.000 1.001 95 R CB -0.437 29.905 30.300 0.070 0.000 0.896 95 R HN 0.187 nan 8.270 nan 0.000 0.464 96 S N 0.200 115.773 115.700 -0.212 0.000 2.522 96 S HA 0.002 4.473 4.470 0.002 0.000 0.227 96 S C 0.782 175.272 174.600 -0.182 0.000 0.986 96 S CA 0.425 58.533 58.200 -0.153 0.000 0.929 96 S CB 0.179 63.315 63.200 -0.107 0.000 0.769 96 S HN 0.225 nan 8.310 nan 0.000 0.529 97 T N 1.830 116.199 114.554 -0.309 0.000 2.856 97 T HA 0.043 4.394 4.350 0.002 0.000 0.306 97 T C 1.534 176.103 174.700 -0.218 0.000 1.062 97 T CA 0.301 62.226 62.100 -0.292 0.000 1.083 97 T CB 0.882 69.447 68.868 -0.504 0.000 0.984 97 T HN 0.218 nan 8.240 nan 0.000 0.542 98 T N 2.339 116.833 114.554 -0.100 0.000 2.699 98 T HA -0.134 4.218 4.350 0.002 0.000 0.268 98 T C 2.095 176.823 174.700 0.046 0.000 1.036 98 T CA 1.404 63.507 62.100 0.005 0.000 1.147 98 T CB -0.215 68.698 68.868 0.076 0.000 0.862 98 T HN 0.448 nan 8.240 nan 0.000 0.446 99 V N 1.294 121.157 119.914 -0.086 0.000 2.323 99 V HA 0.004 4.125 4.120 0.002 0.000 0.244 99 V C 2.952 178.821 176.094 -0.375 0.000 1.041 99 V CA 1.680 63.816 62.300 -0.272 0.000 1.025 99 V CB -1.542 30.037 31.823 -0.405 0.000 0.656 99 V HN 0.560 nan 8.190 nan 0.000 0.451 100 G N 0.281 108.661 108.800 -0.700 0.000 2.503 100 G HA2 -0.301 3.660 3.960 0.002 0.000 0.221 100 G HA3 -0.301 3.660 3.960 0.002 0.000 0.221 100 G C 1.589 176.339 174.900 -0.250 0.000 1.131 100 G CA 1.035 45.679 45.100 -0.760 0.000 0.756 100 G HN 0.505 nan 8.290 nan 0.000 0.572 101 K N -0.054 120.254 120.400 -0.153 0.000 2.439 101 K HA 0.017 4.338 4.320 0.002 0.000 0.197 101 K C 1.235 177.869 176.600 0.057 0.000 1.041 101 K CA 0.780 57.053 56.287 -0.023 0.000 0.970 101 K CB 0.016 32.511 32.500 -0.008 0.000 0.773 101 K HN 0.319 nan 8.250 nan 0.000 0.479 102 N N -0.249 118.493 118.700 0.071 0.000 2.184 102 N HA 0.096 4.837 4.740 0.002 0.000 0.206 102 N C -0.770 174.811 175.510 0.118 0.000 1.151 102 N CA -0.243 52.898 53.050 0.151 0.000 0.878 102 N CB 1.241 39.945 38.487 0.361 0.000 1.014 102 N HN 0.034 nan 8.380 nan 0.000 0.512 103 A N 0.053 122.954 122.820 0.134 0.000 2.340 103 A HA 0.532 4.854 4.320 0.002 0.000 0.331 103 A C -1.035 176.774 177.584 0.375 0.000 1.140 103 A CA -0.687 51.522 52.037 0.286 0.000 0.801 103 A CB 1.059 20.323 19.000 0.439 0.000 1.234 103 A HN -0.027 nan 8.150 nan 0.000 0.469 104 D N 0.603 121.219 120.400 0.359 0.000 2.229 104 D HA 0.432 5.073 4.640 0.002 0.000 0.249 104 D C -0.361 176.072 176.300 0.221 0.000 1.027 104 D CA -0.112 54.050 54.000 0.270 0.000 0.923 104 D CB 1.884 42.822 40.800 0.229 0.000 1.174 104 D HN 0.169 nan 8.370 nan 0.000 0.443 105 V N 2.277 122.150 119.914 -0.067 0.000 2.461 105 V HA 0.085 4.206 4.120 0.002 0.000 0.275 105 V C 0.482 176.471 176.094 -0.175 0.000 1.047 105 V CA -0.011 62.074 62.300 -0.358 0.000 0.955 105 V CB 0.756 32.321 31.823 -0.430 0.000 0.988 105 V HN 0.494 nan 8.190 nan 0.000 0.471 106 F N 1.472 121.278 119.950 -0.240 0.000 2.720 106 F HA 0.390 4.918 4.527 0.001 0.000 0.301 106 F C 1.108 176.825 175.800 -0.138 0.000 1.103 106 F CA 0.182 58.096 58.000 -0.144 0.000 1.291 106 F CB 0.752 39.691 39.000 -0.101 0.000 1.086 106 F HN 0.402 nan 8.300 nan 0.000 0.592 107 E N -0.427 119.759 120.200 -0.024 0.000 2.363 107 E HA 0.354 4.705 4.350 0.002 0.000 0.281 107 E C -1.255 175.302 176.600 -0.071 0.000 0.953 107 E CA -0.193 56.178 56.400 -0.049 0.000 0.778 107 E CB 2.459 32.135 29.700 -0.041 0.000 1.220 107 E HN -0.188 nan 8.360 nan 0.000 0.431 108 T N 2.354 116.877 114.554 -0.052 0.000 2.921 108 T HA 0.578 4.929 4.350 0.002 0.000 0.297 108 T C -0.427 174.274 174.700 0.003 0.000 1.013 108 T CA -0.576 61.515 62.100 -0.015 0.000 0.990 108 T CB 0.959 69.812 68.868 -0.026 0.000 1.023 108 T HN 0.206 nan 8.240 nan 0.000 0.447 109 L N 2.614 123.867 121.223 0.050 0.000 2.356 109 L HA 0.743 5.084 4.340 0.002 0.000 0.277 109 L C -0.609 176.325 176.870 0.107 0.000 0.996 109 L CA -1.061 53.800 54.840 0.035 0.000 0.822 109 L CB 1.901 43.923 42.059 -0.062 0.000 1.256 109 L HN 0.362 nan 8.230 nan 0.000 0.413 110 V N 1.821 121.784 119.914 0.082 0.000 2.581 110 V HA 0.949 5.070 4.120 0.002 0.000 0.303 110 V C 0.357 176.543 176.094 0.153 0.000 1.041 110 V CA -0.286 62.086 62.300 0.119 0.000 0.907 110 V CB 1.724 33.599 31.823 0.087 0.000 0.994 110 V HN 0.912 nan 8.190 nan 0.000 0.442 111 G N 1.885 110.821 108.800 0.228 0.000 2.623 111 G HA2 0.603 4.564 3.960 0.002 0.000 0.290 111 G HA3 0.603 4.564 3.960 0.002 0.000 0.290 111 G C -2.129 173.003 174.900 0.387 0.000 1.437 111 G CA -0.461 44.813 45.100 0.289 0.000 0.798 111 G HN 0.742 nan 8.290 nan 0.000 0.488 112 V N -0.268 119.855 119.914 0.348 0.000 2.760 112 V HA 0.698 4.819 4.120 0.002 0.000 0.309 112 V C 0.207 176.411 176.094 0.184 0.000 1.077 112 V CA -0.437 61.955 62.300 0.153 0.000 0.910 112 V CB 2.085 33.786 31.823 -0.204 0.000 1.008 112 V HN 0.975 nan 8.190 nan 0.000 0.424 113 T N 6.829 121.409 114.554 0.043 0.000 2.928 113 T HA 0.291 4.643 4.350 0.002 0.000 0.305 113 T C -0.309 174.385 174.700 -0.011 0.000 1.035 113 T CA 0.389 62.475 62.100 -0.023 0.000 1.145 113 T CB 0.112 68.898 68.868 -0.138 0.000 0.963 113 T HN 0.716 nan 8.240 nan 0.000 0.545 114 K N 2.759 123.175 120.400 0.026 0.000 2.466 114 K HA 0.530 4.851 4.320 0.002 0.000 0.260 114 K C -2.567 174.001 176.600 -0.053 0.000 1.011 114 K CA -1.996 54.234 56.287 -0.094 0.000 0.871 114 K CB 1.090 33.401 32.500 -0.315 0.000 1.404 114 K HN 0.303 nan 8.250 nan 0.000 0.450 115 P HA 0.085 nan 4.420 nan 0.000 0.272 115 P C -0.426 176.855 177.300 -0.031 0.000 1.240 115 P CA -0.331 62.746 63.100 -0.038 0.000 0.791 115 P CB 0.385 32.059 31.700 -0.043 0.000 0.978 116 L N 2.258 123.479 121.223 -0.004 0.000 2.601 116 L HA -0.048 4.293 4.340 0.002 0.000 0.277 116 L C 1.738 178.580 176.870 -0.046 0.000 1.219 116 L CA 0.208 55.055 54.840 0.012 0.000 0.915 116 L CB -0.325 41.753 42.059 0.032 0.000 1.160 116 L HN 0.357 nan 8.230 nan 0.000 0.494 117 N N 1.769 120.416 118.700 -0.088 0.000 2.305 117 N HA -0.062 4.679 4.740 0.002 0.000 0.179 117 N C 1.131 176.389 175.510 -0.420 0.000 1.019 117 N CA 1.281 54.139 53.050 -0.320 0.000 0.869 117 N CB 0.188 38.375 38.487 -0.499 0.000 1.000 117 N HN 0.557 nan 8.380 nan 0.000 0.431 118 Y N 0.051 120.384 120.300 0.054 0.000 2.594 118 Y HA 0.326 4.878 4.550 0.002 0.000 0.283 118 Y C 0.759 176.681 175.900 0.037 0.000 1.140 118 Y CA -0.126 57.999 58.100 0.042 0.000 1.261 118 Y CB 0.422 38.908 38.460 0.044 0.000 1.358 118 Y HN -0.144 nan 8.280 nan 0.000 0.513 119 I N 1.964 122.651 120.570 0.195 0.000 2.410 119 I HA 0.178 4.349 4.170 0.002 0.000 0.288 119 I C 0.267 176.436 176.117 0.087 0.000 1.106 119 I CA -0.568 60.811 61.300 0.132 0.000 1.389 119 I CB -1.680 36.398 38.000 0.130 0.000 1.561 119 I HN 0.038 nan 8.210 nan 0.000 0.605 120 S N 0.759 116.499 115.700 0.067 0.000 2.681 120 S HA 0.449 4.921 4.470 0.002 0.000 0.299 120 S C 1.121 175.744 174.600 0.038 0.000 1.113 120 S CA -0.749 57.476 58.200 0.042 0.000 1.013 120 S CB 2.555 65.768 63.200 0.021 0.000 1.076 120 S HN 0.372 nan 8.310 nan 0.000 0.534 121 K N 0.415 120.833 120.400 0.029 0.000 2.044 121 K HA -0.199 4.122 4.320 0.002 0.000 0.210 121 K C 1.125 177.740 176.600 0.024 0.000 1.049 121 K CA 2.043 58.346 56.287 0.026 0.000 0.927 121 K CB -0.372 32.140 32.500 0.021 0.000 0.713 121 K HN 0.665 nan 8.250 nan 0.000 0.443 122 D N 0.297 120.708 120.400 0.019 0.000 2.097 122 D HA -0.133 4.508 4.640 0.002 0.000 0.195 122 D C 1.830 178.143 176.300 0.022 0.000 0.989 122 D CA 1.344 55.354 54.000 0.016 0.000 0.827 122 D CB 0.132 40.937 40.800 0.009 0.000 0.966 122 D HN 0.245 nan 8.370 nan 0.000 0.456 123 K N -0.482 119.936 120.400 0.030 0.000 2.128 123 K HA 0.089 4.410 4.320 0.002 0.000 0.202 123 K C 0.754 177.384 176.600 0.049 0.000 1.050 123 K CA 0.391 56.702 56.287 0.040 0.000 0.966 123 K CB 0.380 32.911 32.500 0.052 0.000 0.759 123 K HN -0.177 nan 8.250 nan 0.000 0.454 124 S N 0.898 116.631 115.700 0.054 0.000 2.235 124 S HA 0.213 4.684 4.470 0.002 0.000 0.152 124 S C -2.218 172.411 174.600 0.048 0.000 1.649 124 S CA -1.359 56.874 58.200 0.056 0.000 1.277 124 S CB 0.780 64.026 63.200 0.076 0.000 1.299 124 S HN -0.005 nan 8.310 nan 0.000 0.388 125 P HA -0.021 nan 4.420 nan 0.000 0.218 125 P C 1.503 178.823 177.300 0.034 0.000 1.148 125 P CA 1.085 64.204 63.100 0.032 0.000 0.822 125 P CB -0.036 31.679 31.700 0.026 0.000 0.784 126 G N 0.063 108.884 108.800 0.034 0.000 2.395 126 G HA2 -0.109 3.852 3.960 0.002 0.000 0.214 126 G HA3 -0.109 3.852 3.960 0.002 0.000 0.214 126 G C 1.650 176.572 174.900 0.038 0.000 1.177 126 G CA 0.206 45.325 45.100 0.032 0.000 0.794 126 G HN 0.199 nan 8.290 nan 0.000 0.532 127 L N 0.877 122.127 121.223 0.045 0.000 2.156 127 L HA -0.024 4.317 4.340 0.002 0.000 0.208 127 L C 2.680 179.586 176.870 0.059 0.000 1.095 127 L CA 0.925 55.797 54.840 0.054 0.000 0.770 127 L CB -0.285 41.813 42.059 0.064 0.000 0.914 127 L HN 0.289 nan 8.230 nan 0.000 0.439 128 N N 0.633 119.367 118.700 0.057 0.000 2.120 128 N HA -0.202 4.539 4.740 0.002 0.000 0.188 128 N C 1.868 177.407 175.510 0.049 0.000 1.024 128 N CA 1.469 54.553 53.050 0.056 0.000 0.852 128 N CB 0.145 38.663 38.487 0.051 0.000 1.003 128 N HN 0.309 nan 8.380 nan 0.000 0.424 129 A N 0.683 123.527 122.820 0.041 0.000 1.883 129 A HA -0.021 4.300 4.320 0.002 0.000 0.217 129 A C 2.405 180.013 177.584 0.040 0.000 1.186 129 A CA 1.952 54.011 52.037 0.037 0.000 0.624 129 A CB -1.483 17.535 19.000 0.030 0.000 0.822 129 A HN 0.490 nan 8.150 nan 0.000 0.444 130 G N -0.374 108.451 108.800 0.042 0.000 2.450 130 G HA2 -0.152 3.810 3.960 0.002 0.000 0.220 130 G HA3 -0.152 3.810 3.960 0.002 0.000 0.220 130 G C 1.499 176.431 174.900 0.054 0.000 1.130 130 G CA 1.271 46.397 45.100 0.044 0.000 0.760 130 G HN 0.515 nan 8.290 nan 0.000 0.557 131 L N 1.694 122.954 121.223 0.062 0.000 2.005 131 L HA -0.020 4.321 4.340 0.002 0.000 0.207 131 L C 3.084 179.995 176.870 0.068 0.000 1.072 131 L CA 2.719 57.603 54.840 0.074 0.000 0.744 131 L CB -0.621 41.486 42.059 0.080 0.000 0.895 131 L HN 0.288 nan 8.230 nan 0.000 0.433 132 S N -1.510 114.225 115.700 0.057 0.000 2.428 132 S HA -0.088 4.384 4.470 0.002 0.000 0.230 132 S C 1.659 176.289 174.600 0.050 0.000 1.014 132 S CA 0.711 58.942 58.200 0.052 0.000 0.957 132 S CB -0.969 62.257 63.200 0.043 0.000 0.784 132 S HN 0.616 nan 8.310 nan 0.000 0.499 133 S N 0.985 116.713 115.700 0.047 0.000 2.618 133 S HA 0.684 5.155 4.470 0.002 0.000 0.242 133 S C 0.214 174.842 174.600 0.047 0.000 0.972 133 S CA -0.350 57.875 58.200 0.043 0.000 1.004 133 S CB -0.241 62.980 63.200 0.035 0.000 0.778 133 S HN 0.668 nan 8.310 nan 0.000 0.459 134 A N 1.248 124.104 122.820 0.059 0.000 2.330 134 A HA 0.768 5.089 4.320 0.002 0.000 0.327 134 A C -0.043 177.593 177.584 0.086 0.000 1.155 134 A CA -0.580 51.498 52.037 0.067 0.000 0.803 134 A CB 1.501 20.545 19.000 0.074 0.000 1.208 134 A HN 0.442 nan 8.150 nan 0.000 0.477 135 T N 1.059 115.665 114.554 0.087 0.000 2.991 135 T HA 0.461 4.812 4.350 0.002 0.000 0.303 135 T C -1.144 173.638 174.700 0.135 0.000 1.015 135 T CA -0.335 61.833 62.100 0.113 0.000 1.007 135 T CB 0.534 69.452 68.868 0.084 0.000 1.034 135 T HN 0.638 nan 8.240 nan 0.000 0.446 136 Y N 4.233 124.567 120.300 0.055 0.000 2.544 136 Y HA 0.479 5.030 4.550 0.002 0.000 0.330 136 Y C 0.342 176.269 175.900 0.046 0.000 1.136 136 Y CA 0.656 58.792 58.100 0.060 0.000 1.417 136 Y CB 0.455 38.958 38.460 0.071 0.000 1.229 136 Y HN 0.761 nan 8.280 nan 0.000 0.532 137 S N 3.320 118.801 115.700 -0.366 0.000 2.786 137 S HA 0.851 5.322 4.470 0.002 0.000 0.307 137 S C -0.026 174.315 174.600 -0.433 0.000 1.121 137 S CA -0.323 57.732 58.200 -0.241 0.000 0.975 137 S CB 1.216 64.332 63.200 -0.140 0.000 1.220 137 S HN 1.377 nan 8.310 nan 0.000 0.550 138 G N 1.403 110.111 108.800 -0.153 0.000 2.828 138 G HA2 -0.100 3.862 3.960 0.002 0.000 0.463 138 G HA3 -0.100 3.862 3.960 0.002 0.000 0.463 138 G C -3.203 171.749 174.900 0.087 0.000 1.394 138 G CA -0.987 44.060 45.100 -0.088 0.000 0.862 138 G HN 0.580 nan 8.290 nan 0.000 0.540 139 P HA 0.499 nan 4.420 nan 0.000 0.272 139 P C 0.468 177.906 177.300 0.230 0.000 1.240 139 P CA 0.474 63.660 63.100 0.143 0.000 0.791 139 P CB 0.222 31.975 31.700 0.089 0.000 0.978 140 A N 3.277 126.177 122.820 0.133 0.000 2.591 140 A HA 0.121 4.442 4.320 0.002 0.000 0.244 140 A C -1.711 175.906 177.584 0.056 0.000 1.031 140 A CA -0.492 51.585 52.037 0.067 0.000 0.767 140 A CB -1.580 17.428 19.000 0.014 0.000 0.942 140 A HN 0.415 nan 8.150 nan 0.000 0.514 141 P HA 0.118 nan 4.420 nan 0.000 0.268 141 P C 0.230 177.482 177.300 -0.081 0.000 1.204 141 P CA 0.037 63.156 63.100 0.032 0.000 0.768 141 P CB 0.759 32.458 31.700 -0.003 0.000 0.842 142 R N 1.597 121.986 120.500 -0.186 0.000 2.189 142 R HA 0.078 4.419 4.340 0.002 0.000 0.203 142 R C 0.197 176.147 176.300 -0.583 0.000 1.012 142 R CA 0.799 56.612 56.100 -0.479 0.000 1.015 142 R CB 0.031 29.874 30.300 -0.761 0.000 0.938 142 R HN 0.523 nan 8.270 nan 0.000 0.472 143 Y N -0.892 119.363 120.300 -0.076 0.000 2.446 143 Y HA 0.428 4.979 4.550 0.002 0.000 0.338 143 Y C -0.117 175.694 175.900 -0.148 0.000 1.055 143 Y CA -1.055 56.981 58.100 -0.107 0.000 1.101 143 Y CB 1.721 40.100 38.460 -0.135 0.000 1.221 143 Y HN -0.344 nan 8.280 nan 0.000 0.460 144 V N 4.964 124.884 119.914 0.010 0.000 2.715 144 V HA 0.681 4.802 4.120 0.002 0.000 0.310 144 V C -1.169 174.813 176.094 -0.187 0.000 1.054 144 V CA -0.807 61.389 62.300 -0.173 0.000 0.928 144 V CB 1.468 33.130 31.823 -0.269 0.000 1.007 144 V HN 0.626 nan 8.190 nan 0.000 0.437 145 I N 5.905 126.294 120.570 -0.301 0.000 2.582 145 I HA 0.537 4.708 4.170 0.002 0.000 0.292 145 I C -0.872 175.152 176.117 -0.154 0.000 1.066 145 I CA -0.787 60.368 61.300 -0.241 0.000 1.053 145 I CB 1.721 39.493 38.000 -0.380 0.000 1.241 145 I HN 0.273 nan 8.210 nan 0.000 0.421 146 V N 6.673 126.470 119.914 -0.194 0.000 2.444 146 V HA 0.509 4.630 4.120 0.002 0.000 0.294 146 V C -0.230 175.731 176.094 -0.222 0.000 1.022 146 V CA -0.337 61.815 62.300 -0.246 0.000 0.850 146 V CB 2.380 33.922 31.823 -0.469 0.000 0.992 146 V HN 0.517 nan 8.190 nan 0.000 0.426 147 I N 7.955 128.447 120.570 -0.130 0.000 2.439 147 I HA 0.416 4.588 4.170 0.002 0.000 0.283 147 I C -2.468 173.578 176.117 -0.120 0.000 1.023 147 I CA -1.905 59.317 61.300 -0.131 0.000 1.100 147 I CB 2.832 40.765 38.000 -0.112 0.000 1.238 147 I HN 0.420 nan 8.210 nan 0.000 0.445 148 P HA 0.262 nan 4.420 nan 0.000 0.285 148 P C -0.886 176.424 177.300 0.016 0.000 1.259 148 P CA -0.293 62.769 63.100 -0.063 0.000 0.794 148 P CB 1.708 33.359 31.700 -0.082 0.000 0.940 149 V N 3.809 123.790 119.914 0.111 0.000 2.588 149 V HA 0.474 4.596 4.120 0.002 0.000 0.304 149 V C 0.072 176.302 176.094 0.227 0.000 1.042 149 V CA -0.545 61.872 62.300 0.194 0.000 0.877 149 V CB 2.021 33.999 31.823 0.259 0.000 0.996 149 V HN 0.505 nan 8.190 nan 0.000 0.425 150 K N 3.749 124.272 120.400 0.206 0.000 2.397 150 K HA 0.638 4.959 4.320 0.002 0.000 0.253 150 K C -0.928 175.840 176.600 0.280 0.000 0.932 150 K CA -0.735 55.672 56.287 0.201 0.000 0.795 150 K CB 1.865 34.444 32.500 0.132 0.000 1.159 150 K HN 0.652 nan 8.250 nan 0.000 0.424 151 K N 2.030 122.624 120.400 0.323 0.000 2.156 151 K HA 0.247 4.568 4.320 0.002 0.000 0.250 151 K C -0.142 176.673 176.600 0.360 0.000 0.955 151 K CA -1.095 55.321 56.287 0.214 0.000 0.855 151 K CB 0.985 33.337 32.500 -0.247 0.000 1.101 151 K HN 0.713 nan 8.250 nan 0.000 0.434 152 N N 0.287 119.174 118.700 0.311 0.000 2.364 152 N HA 0.095 4.836 4.740 0.002 0.000 0.264 152 N C 0.627 176.404 175.510 0.445 0.000 1.263 152 N CA -0.194 53.057 53.050 0.336 0.000 0.959 152 N CB 0.087 38.727 38.487 0.256 0.000 1.204 152 N HN 0.533 nan 8.380 nan 0.000 0.550 153 A N -0.834 122.190 122.820 0.341 0.000 2.019 153 A HA -0.141 4.180 4.320 0.002 0.000 0.219 153 A C 1.823 179.579 177.584 0.286 0.000 1.164 153 A CA 1.026 53.260 52.037 0.328 0.000 0.644 153 A CB -0.642 18.478 19.000 0.200 0.000 0.805 153 A HN 0.709 nan 8.150 nan 0.000 0.449 154 E N -0.826 119.537 120.200 0.271 0.000 2.072 154 E HA -0.179 4.172 4.350 0.002 0.000 0.191 154 E C 1.812 178.475 176.600 0.105 0.000 0.985 154 E CA 0.862 57.398 56.400 0.227 0.000 0.801 154 E CB -0.401 29.489 29.700 0.317 0.000 0.750 154 E HN 0.910 nan 8.360 nan 0.000 0.452 155 W N 0.803 122.025 121.300 -0.130 0.000 2.329 155 W HA -0.247 4.414 4.660 0.002 0.000 0.324 155 W C 1.557 177.867 176.519 -0.349 0.000 1.222 155 W CA 1.424 58.431 57.345 -0.564 0.000 1.270 155 W CB -0.961 28.091 29.460 -0.679 0.000 1.167 155 W HN 0.101 nan 8.180 nan 0.000 0.467 156 W N 0.841 122.175 121.300 0.057 0.000 2.392 156 W HA -0.175 4.486 4.660 0.002 0.000 0.279 156 W C 1.976 178.428 176.519 -0.111 0.000 1.225 156 W CA 1.252 58.583 57.345 -0.023 0.000 1.233 156 W CB -1.089 28.456 29.460 0.141 0.000 1.122 156 W HN -0.044 nan 8.180 nan 0.000 0.561 157 N N -0.283 118.479 118.700 0.103 0.000 2.515 157 N HA 0.017 4.758 4.740 0.002 0.000 0.185 157 N C 0.500 175.956 175.510 -0.090 0.000 1.109 157 N CA 0.508 53.573 53.050 0.026 0.000 0.903 157 N CB -0.167 38.354 38.487 0.056 0.000 0.969 157 N HN -0.000 nan 8.380 nan 0.000 0.450 158 M N 0.507 119.955 119.600 -0.252 0.000 2.243 158 M HA 0.082 4.564 4.480 0.002 0.000 0.341 158 M C 0.710 176.847 176.300 -0.273 0.000 1.130 158 M CA -0.265 54.838 55.300 -0.328 0.000 1.162 158 M CB 0.808 33.048 32.600 -0.600 0.000 1.497 158 M HN 0.095 nan 8.290 nan 0.000 0.456 159 S N 2.281 117.867 115.700 -0.191 0.000 2.600 159 S HA 0.223 4.694 4.470 0.002 0.000 0.265 159 S C -2.101 172.416 174.600 -0.139 0.000 1.325 159 S CA -1.140 56.988 58.200 -0.121 0.000 1.002 159 S CB 0.238 63.388 63.200 -0.082 0.000 0.921 159 S HN 0.466 nan 8.310 nan 0.000 0.554 160 P HA 0.024 nan 4.420 nan 0.000 0.223 160 P C 0.913 178.214 177.300 0.003 0.000 1.151 160 P CA 0.851 63.955 63.100 0.006 0.000 0.787 160 P CB 0.005 31.726 31.700 0.035 0.000 0.788 161 E N 0.229 120.410 120.200 -0.032 0.000 2.051 161 E HA -0.188 4.163 4.350 0.002 0.000 0.192 161 E C 1.927 178.482 176.600 -0.075 0.000 0.991 161 E CA 1.302 57.683 56.400 -0.032 0.000 0.799 161 E CB -0.691 28.990 29.700 -0.032 0.000 0.748 161 E HN 0.397 nan 8.360 nan 0.000 0.449 162 E N -0.050 120.067 120.200 -0.137 0.000 2.152 162 E HA -0.078 4.273 4.350 0.002 0.000 0.192 162 E C 2.075 178.502 176.600 -0.290 0.000 0.983 162 E CA 0.575 56.861 56.400 -0.189 0.000 0.818 162 E CB 0.046 29.614 29.700 -0.221 0.000 0.758 162 E HN 0.136 nan 8.360 nan 0.000 0.467 163 R N 0.202 120.460 120.500 -0.403 0.000 2.093 163 R HA -0.054 4.287 4.340 0.002 0.000 0.224 163 R C 2.419 178.460 176.300 -0.432 0.000 1.101 163 R CA 0.474 56.194 56.100 -0.633 0.000 0.979 163 R CB -0.297 29.540 30.300 -0.772 0.000 0.877 163 R HN 0.103 nan 8.270 nan 0.000 0.441 164 L N 2.055 123.175 121.223 -0.173 0.000 1.989 164 L HA -0.208 4.133 4.340 0.002 0.000 0.211 164 L C 2.287 179.110 176.870 -0.079 0.000 1.071 164 L CA 1.932 56.749 54.840 -0.038 0.000 0.749 164 L CB -0.531 41.598 42.059 0.118 0.000 0.890 164 L HN -0.010 nan 8.230 nan 0.000 0.431 165 K N -0.889 119.473 120.400 -0.065 0.000 2.089 165 K HA -0.238 4.083 4.320 0.002 0.000 0.210 165 K C 1.949 178.529 176.600 -0.033 0.000 1.048 165 K CA 1.856 58.120 56.287 -0.037 0.000 0.926 165 K CB -0.118 32.360 32.500 -0.037 0.000 0.714 165 K HN 0.361 nan 8.250 nan 0.000 0.448 166 E N -0.050 120.116 120.200 -0.058 0.000 2.150 166 E HA -0.126 4.225 4.350 0.002 0.000 0.193 166 E C 1.899 178.503 176.600 0.006 0.000 0.985 166 E CA 0.911 57.318 56.400 0.013 0.000 0.814 166 E CB -0.029 29.737 29.700 0.110 0.000 0.752 166 E HN 0.388 nan 8.360 nan 0.000 0.466 167 M N 0.112 119.650 119.600 -0.103 0.000 2.388 167 M HA 0.008 4.489 4.480 0.002 0.000 0.265 167 M C 1.773 178.084 176.300 0.018 0.000 1.088 167 M CA 0.860 56.087 55.300 -0.122 0.000 1.134 167 M CB -0.610 31.769 32.600 -0.369 0.000 1.384 167 M HN 0.071 nan 8.290 nan 0.000 0.447 168 E N -0.223 119.987 120.200 0.017 0.000 2.110 168 E HA -0.133 4.218 4.350 0.002 0.000 0.193 168 E C 2.106 178.743 176.600 0.062 0.000 0.988 168 E CA 1.057 57.487 56.400 0.051 0.000 0.804 168 E CB 0.008 29.731 29.700 0.038 0.000 0.745 168 E HN 0.194 nan 8.360 nan 0.000 0.458 169 V N 0.577 120.523 119.914 0.054 0.000 2.427 169 V HA -0.260 3.861 4.120 0.002 0.000 0.248 169 V C 2.176 178.319 176.094 0.081 0.000 1.051 169 V CA 2.179 64.512 62.300 0.055 0.000 1.048 169 V CB -0.490 31.358 31.823 0.042 0.000 0.666 169 V HN 0.360 nan 8.190 nan 0.000 0.456 170 H N 0.408 119.474 119.070 -0.006 0.000 2.321 170 H HA -0.157 4.400 4.556 0.002 0.000 0.300 170 H C 2.250 177.588 175.328 0.017 0.000 1.087 170 H CA 2.254 58.300 56.048 -0.004 0.000 1.319 170 H CB -0.034 29.713 29.762 -0.025 0.000 1.379 170 H HN 0.387 nan 8.280 nan 0.000 0.501 171 T N -0.704 113.965 114.554 0.192 0.000 3.023 171 T HA -0.075 4.276 4.350 0.002 0.000 0.266 171 T C 1.793 176.538 174.700 0.074 0.000 1.093 171 T CA 1.261 63.449 62.100 0.146 0.000 1.129 171 T CB -0.185 68.782 68.868 0.164 0.000 0.899 171 T HN 0.452 nan 8.240 nan 0.000 0.491 172 T N 2.692 117.279 114.554 0.055 0.000 2.668 172 T HA -0.048 4.304 4.350 0.002 0.000 0.262 172 T C -0.343 174.378 174.700 0.036 0.000 1.045 172 T CA 0.991 63.116 62.100 0.041 0.000 1.152 172 T CB -1.250 67.638 68.868 0.033 0.000 0.864 172 T HN 0.396 nan 8.240 nan 0.000 0.419 173 P HA 0.048 nan 4.420 nan 0.000 0.237 173 P C 1.093 178.464 177.300 0.117 0.000 1.178 173 P CA 0.978 64.109 63.100 0.051 0.000 0.766 173 P CB -0.352 31.368 31.700 0.034 0.000 0.876 174 T N -3.541 111.059 114.554 0.076 0.000 3.037 174 T HA 0.134 4.485 4.350 0.002 0.000 0.252 174 T C 1.939 176.743 174.700 0.173 0.000 1.073 174 T CA -0.080 62.092 62.100 0.121 0.000 1.091 174 T CB -0.824 68.004 68.868 -0.066 0.000 0.935 174 T HN -0.026 nan 8.240 nan 0.000 0.488 175 L N 1.323 122.611 121.223 0.110 0.000 2.013 175 L HA -0.122 4.220 4.340 0.002 0.000 0.212 175 L C 3.284 180.200 176.870 0.075 0.000 1.073 175 L CA 1.592 56.489 54.840 0.094 0.000 0.753 175 L CB -0.890 41.208 42.059 0.065 0.000 0.890 175 L HN 0.393 nan 8.230 nan 0.000 0.432 176 A N -0.635 122.197 122.820 0.020 0.000 1.971 176 A HA -0.283 4.038 4.320 0.002 0.000 0.222 176 A C 1.895 179.390 177.584 -0.148 0.000 1.182 176 A CA 1.883 53.860 52.037 -0.100 0.000 0.649 176 A CB -0.979 17.897 19.000 -0.207 0.000 0.818 176 A HN 0.495 nan 8.150 nan 0.000 0.458 177 Y N -0.506 119.794 120.300 -0.000 0.000 2.583 177 Y HA 0.135 4.686 4.550 0.002 0.000 0.293 177 Y C 1.852 177.790 175.900 0.064 0.000 1.157 177 Y CA 0.330 58.437 58.100 0.012 0.000 1.315 177 Y CB -0.186 38.264 38.460 -0.018 0.000 1.021 177 Y HN 0.207 nan 8.280 nan 0.000 0.536 178 L N -0.332 121.003 121.223 0.187 0.000 2.362 178 L HA -0.147 4.194 4.340 0.002 0.000 0.219 178 L C 2.065 179.032 176.870 0.161 0.000 1.134 178 L CA 0.815 55.770 54.840 0.192 0.000 0.807 178 L CB -0.418 41.736 42.059 0.157 0.000 0.927 178 L HN 0.256 nan 8.230 nan 0.000 0.447 179 V N -4.295 115.648 119.914 0.049 0.000 3.217 179 V HA -0.012 4.109 4.120 0.002 0.000 0.264 179 V C 1.585 177.529 176.094 -0.250 0.000 1.135 179 V CA 1.446 63.702 62.300 -0.074 0.000 1.142 179 V CB -0.336 31.427 31.823 -0.100 0.000 0.754 179 V HN 0.373 nan 8.190 nan 0.000 0.484 180 N N -0.633 118.038 118.700 -0.048 0.000 2.419 180 N HA 0.236 4.977 4.740 0.002 0.000 0.216 180 N C -0.077 175.577 175.510 0.240 0.000 1.118 180 N CA 0.614 53.654 53.050 -0.017 0.000 0.850 180 N CB 1.536 40.082 38.487 0.098 0.000 1.292 180 N HN 0.377 nan 8.380 nan 0.000 0.467 181 V N 0.777 120.923 119.914 0.387 0.000 2.888 181 V HA 0.457 4.578 4.120 0.002 0.000 0.309 181 V C -0.757 175.600 176.094 0.439 0.000 1.114 181 V CA -0.936 61.627 62.300 0.438 0.000 0.940 181 V CB 2.532 34.596 31.823 0.403 0.000 1.021 181 V HN -0.103 nan 8.190 nan 0.000 0.426 182 K N 2.981 123.593 120.400 0.352 0.000 2.259 182 K HA 0.811 5.133 4.320 0.002 0.000 0.252 182 K C -0.704 176.066 176.600 0.282 0.000 0.936 182 K CA -0.850 55.589 56.287 0.252 0.000 0.810 182 K CB 2.352 34.906 32.500 0.090 0.000 1.143 182 K HN 0.830 nan 8.250 nan 0.000 0.427 183 R N 0.962 121.591 120.500 0.216 0.000 2.744 183 R HA 0.557 4.898 4.340 0.002 0.000 0.279 183 R C -1.381 174.939 176.300 0.032 0.000 0.977 183 R CA -1.197 54.940 56.100 0.061 0.000 0.906 183 R CB 1.965 32.396 30.300 0.217 0.000 1.197 183 R HN 0.415 nan 8.270 nan 0.000 0.463 184 K N 2.156 122.528 120.400 -0.046 0.000 2.525 184 K HA 0.380 4.701 4.320 0.002 0.000 0.254 184 K C -1.930 174.620 176.600 -0.083 0.000 0.934 184 K CA -0.975 55.297 56.287 -0.026 0.000 0.802 184 K CB 2.098 34.619 32.500 0.035 0.000 1.295 184 K HN 0.547 nan 8.250 nan 0.000 0.433 185 L N 4.746 125.872 121.223 -0.162 0.000 2.305 185 L HA 0.489 4.830 4.340 0.002 0.000 0.284 185 L C -1.858 174.890 176.870 -0.203 0.000 1.013 185 L CA -0.109 54.651 54.840 -0.134 0.000 0.819 185 L CB 0.639 42.614 42.059 -0.140 0.000 1.227 185 L HN 0.607 nan 8.230 nan 0.000 0.417 186 Y N 2.971 123.260 120.300 -0.020 0.000 2.457 186 Y HA 0.543 5.094 4.550 0.002 0.000 0.333 186 Y C -0.354 175.560 175.900 0.023 0.000 1.119 186 Y CA -0.460 57.680 58.100 0.065 0.000 1.143 186 Y CB 1.484 40.041 38.460 0.161 0.000 1.230 186 Y HN 0.566 nan 8.280 nan 0.000 0.469 187 H N -0.475 118.811 119.070 0.360 0.000 2.466 187 H HA 0.397 4.954 4.556 0.002 0.000 0.338 187 H C -0.181 175.255 175.328 0.179 0.000 1.091 187 H CA -0.332 55.907 56.048 0.320 0.000 1.207 187 H CB 1.720 31.643 29.762 0.269 0.000 1.466 187 H HN 0.638 nan 8.280 nan 0.000 0.493 188 S N 0.649 116.433 115.700 0.140 0.000 2.628 188 S HA 0.021 4.492 4.470 0.002 0.000 0.246 188 S C 0.188 174.775 174.600 -0.022 0.000 1.062 188 S CA -0.291 57.944 58.200 0.060 0.000 1.028 188 S CB 0.533 63.751 63.200 0.030 0.000 0.985 188 S HN 0.656 nan 8.310 nan 0.000 0.551 189 T N 2.671 117.155 114.554 -0.115 0.000 2.718 189 T HA 0.297 4.648 4.350 0.002 0.000 0.265 189 T C 1.449 176.096 174.700 -0.089 0.000 1.014 189 T CA 1.239 63.246 62.100 -0.156 0.000 1.172 189 T CB -0.121 68.581 68.868 -0.278 0.000 1.007 189 T HN 0.653 nan 8.240 nan 0.000 0.500 190 G N 2.389 111.143 108.800 -0.076 0.000 2.284 190 G HA2 -0.279 3.682 3.960 0.002 0.000 0.247 190 G HA3 -0.279 3.682 3.960 0.002 0.000 0.247 190 G C 0.770 175.663 174.900 -0.012 0.000 1.012 190 G CA 0.373 45.445 45.100 -0.047 0.000 0.618 190 G HN 0.655 nan 8.290 nan 0.000 0.521 191 L N -0.729 120.499 121.223 0.009 0.000 2.408 191 L HA 0.458 4.799 4.340 0.002 0.000 0.215 191 L C 1.036 177.920 176.870 0.023 0.000 1.081 191 L CA 0.775 55.637 54.840 0.037 0.000 0.840 191 L CB 0.179 42.294 42.059 0.094 0.000 1.002 191 L HN 0.245 nan 8.230 nan 0.000 0.468 192 D N -1.908 118.497 120.400 0.009 0.000 2.812 192 D HA 0.157 4.798 4.640 0.002 0.000 0.318 192 D C -0.939 175.351 176.300 -0.017 0.000 1.234 192 D CA -0.553 53.446 54.000 -0.002 0.000 0.989 192 D CB 1.283 42.087 40.800 0.007 0.000 1.442 192 D HN -0.174 nan 8.370 nan 0.000 0.537 193 D N 0.511 120.901 120.400 -0.017 0.000 3.038 193 D HA 0.175 4.816 4.640 0.002 0.000 0.243 193 D C -0.443 175.848 176.300 -0.016 0.000 1.245 193 D CA 0.567 54.557 54.000 -0.016 0.000 0.871 193 D CB 0.184 40.977 40.800 -0.013 0.000 1.089 193 D HN 0.049 nan 8.370 nan 0.000 0.464 194 T N -0.913 113.623 114.554 -0.030 0.000 2.840 194 T HA 0.071 4.422 4.350 0.002 0.000 0.317 194 T C 0.117 174.747 174.700 -0.117 0.000 1.401 194 T CA -0.586 61.490 62.100 -0.040 0.000 1.028 194 T CB 2.047 70.899 68.868 -0.026 0.000 1.317 194 T HN -0.271 nan 8.240 nan 0.000 0.495 195 D N 0.717 120.997 120.400 -0.200 0.000 2.137 195 D HA 0.225 4.866 4.640 0.002 0.000 0.202 195 D C 0.050 175.711 176.300 -1.065 0.000 0.970 195 D CA 1.462 55.093 54.000 -0.615 0.000 0.837 195 D CB 0.161 40.626 40.800 -0.558 0.000 0.981 195 D HN 0.425 nan 8.370 nan 0.000 0.475 196 F N -0.827 119.191 119.950 0.113 0.000 2.613 196 F HA 0.477 5.005 4.527 0.002 0.000 0.310 196 F C -0.412 175.384 175.800 -0.007 0.000 1.085 196 F CA -1.061 56.963 58.000 0.040 0.000 0.945 196 F CB 1.465 40.464 39.000 -0.001 0.000 1.298 196 F HN -0.401 nan 8.300 nan 0.000 0.455 197 I N 1.374 122.048 120.570 0.174 0.000 2.404 197 I HA 0.530 4.702 4.170 0.002 0.000 0.293 197 I C -0.380 175.757 176.117 0.034 0.000 0.992 197 I CA -0.502 60.784 61.300 -0.024 0.000 1.149 197 I CB 2.170 40.024 38.000 -0.243 0.000 1.315 197 I HN 0.701 nan 8.210 nan 0.000 0.446 198 T N 2.412 116.933 114.554 -0.055 0.000 2.856 198 T HA 0.566 4.917 4.350 0.002 0.000 0.283 198 T C -1.051 173.515 174.700 -0.223 0.000 1.008 198 T CA -0.772 61.270 62.100 -0.096 0.000 0.997 198 T CB 1.604 70.502 68.868 0.050 0.000 0.992 198 T HN 0.454 nan 8.240 nan 0.000 0.454 199 Y N 2.548 122.485 120.300 -0.605 0.000 2.373 199 Y HA 0.661 5.212 4.550 0.002 0.000 0.336 199 Y C -2.214 173.258 175.900 -0.713 0.000 0.979 199 Y CA -1.705 56.162 58.100 -0.387 0.000 1.080 199 Y CB 1.272 39.786 38.460 0.090 0.000 1.190 199 Y HN 0.743 nan 8.280 nan 0.000 0.446 200 F N 3.241 122.864 119.950 -0.545 0.000 2.588 200 F HA 0.547 5.075 4.527 0.002 0.000 0.310 200 F C -0.739 174.731 175.800 -0.549 0.000 1.082 200 F CA -0.962 56.821 58.000 -0.362 0.000 0.929 200 F CB 2.331 41.245 39.000 -0.143 0.000 1.254 200 F HN 0.370 nan 8.300 nan 0.000 0.455 201 E N 1.036 121.181 120.200 -0.092 0.000 2.241 201 E HA 0.549 4.900 4.350 0.002 0.000 0.263 201 E C -1.080 175.548 176.600 0.046 0.000 0.882 201 E CA -0.673 55.673 56.400 -0.090 0.000 0.769 201 E CB 2.680 32.351 29.700 -0.049 0.000 1.185 201 E HN 0.552 nan 8.360 nan 0.000 0.415 202 T N 0.888 115.471 114.554 0.048 0.000 2.864 202 T HA 0.173 4.524 4.350 0.002 0.000 0.299 202 T C -0.576 174.269 174.700 0.240 0.000 1.166 202 T CA -0.398 61.805 62.100 0.172 0.000 1.007 202 T CB 1.716 70.662 68.868 0.130 0.000 1.219 202 T HN 0.435 nan 8.240 nan 0.000 0.506 203 D N 0.289 120.854 120.400 0.275 0.000 2.423 203 D HA 0.175 4.816 4.640 0.002 0.000 0.212 203 D C -0.213 176.262 176.300 0.292 0.000 1.060 203 D CA 0.071 54.244 54.000 0.288 0.000 0.872 203 D CB 0.459 41.376 40.800 0.195 0.000 1.012 203 D HN 0.366 nan 8.370 nan 0.000 0.503 204 D N 0.685 121.204 120.400 0.198 0.000 2.473 204 D HA 0.133 4.774 4.640 0.002 0.000 0.226 204 D C 1.120 177.465 176.300 0.075 0.000 1.089 204 D CA -0.243 53.833 54.000 0.126 0.000 0.883 204 D CB 0.843 41.710 40.800 0.111 0.000 1.029 204 D HN 0.128 nan 8.370 nan 0.000 0.517 205 L N 2.045 123.247 121.223 -0.035 0.000 2.313 205 L HA -0.051 4.290 4.340 0.002 0.000 0.214 205 L C 2.095 178.958 176.870 -0.011 0.000 1.119 205 L CA 0.626 55.406 54.840 -0.101 0.000 0.809 205 L CB -0.054 41.802 42.059 -0.338 0.000 0.933 205 L HN 0.319 nan 8.230 nan 0.000 0.449 206 T N 0.145 114.699 114.554 0.001 0.000 2.737 206 T HA -0.133 4.218 4.350 0.002 0.000 0.265 206 T C 2.124 176.848 174.700 0.040 0.000 1.038 206 T CA 1.262 63.368 62.100 0.010 0.000 1.144 206 T CB -0.178 68.697 68.868 0.011 0.000 0.866 206 T HN 0.419 nan 8.240 nan 0.000 0.434 207 A N 1.235 124.108 122.820 0.087 0.000 1.892 207 A HA -0.134 4.187 4.320 0.002 0.000 0.218 207 A C 2.035 179.668 177.584 0.083 0.000 1.188 207 A CA 1.718 53.854 52.037 0.165 0.000 0.631 207 A CB -1.131 17.998 19.000 0.216 0.000 0.822 207 A HN 0.481 nan 8.150 nan 0.000 0.447 208 F N 1.164 121.057 119.950 -0.094 0.000 2.186 208 F HA -0.155 4.373 4.527 0.002 0.000 0.299 208 F C 2.144 177.782 175.800 -0.270 0.000 1.090 208 F CA 1.684 59.551 58.000 -0.221 0.000 1.307 208 F CB -0.296 38.574 39.000 -0.216 0.000 1.019 208 F HN 0.440 nan 8.300 nan 0.000 0.489 209 N N 0.151 118.797 118.700 -0.090 0.000 2.043 209 N HA -0.252 4.489 4.740 0.002 0.000 0.193 209 N C 1.601 176.978 175.510 -0.222 0.000 1.037 209 N CA 1.538 54.495 53.050 -0.156 0.000 0.851 209 N CB -0.290 38.157 38.487 -0.068 0.000 1.027 209 N HN 0.246 nan 8.380 nan 0.000 0.422 210 N N 1.368 119.976 118.700 -0.154 0.000 2.094 210 N HA -0.178 4.563 4.740 0.002 0.000 0.191 210 N C 1.866 177.180 175.510 -0.327 0.000 1.023 210 N CA 0.697 53.669 53.050 -0.130 0.000 0.857 210 N CB -0.697 37.810 38.487 0.034 0.000 1.013 210 N HN 0.319 nan 8.380 nan 0.000 0.426 211 L N 0.847 121.654 121.223 -0.692 0.000 1.990 211 L HA -0.127 4.215 4.340 0.002 0.000 0.213 211 L C 2.150 178.588 176.870 -0.720 0.000 1.072 211 L CA 1.649 55.831 54.840 -1.097 0.000 0.755 211 L CB -0.570 40.607 42.059 -1.469 0.000 0.889 211 L HN 0.067 nan 8.230 nan 0.000 0.432 212 M N -0.814 118.351 119.600 -0.725 0.000 2.108 212 M HA -0.226 4.255 4.480 0.002 0.000 0.261 212 M C 2.391 178.596 176.300 -0.158 0.000 1.066 212 M CA 1.869 56.889 55.300 -0.466 0.000 1.107 212 M CB -1.206 31.087 32.600 -0.511 0.000 1.356 212 M HN 0.357 nan 8.290 nan 0.000 0.406 213 L N -0.980 120.149 121.223 -0.156 0.000 2.083 213 L HA -0.194 4.147 4.340 0.002 0.000 0.209 213 L C 2.532 179.368 176.870 -0.056 0.000 1.083 213 L CA 0.843 55.650 54.840 -0.056 0.000 0.752 213 L CB -0.796 41.227 42.059 -0.059 0.000 0.899 213 L HN 0.239 nan 8.230 nan 0.000 0.433 214 S N -0.134 115.500 115.700 -0.111 0.000 2.383 214 S HA -0.159 4.312 4.470 0.002 0.000 0.229 214 S C 1.805 176.360 174.600 -0.076 0.000 1.030 214 S CA 1.330 59.477 58.200 -0.088 0.000 1.002 214 S CB -0.167 62.965 63.200 -0.113 0.000 0.829 214 S HN 0.197 nan 8.310 nan 0.000 0.467 215 L N 0.680 121.856 121.223 -0.080 0.000 2.354 215 L HA 0.362 4.703 4.340 0.002 0.000 0.212 215 L C 2.227 179.132 176.870 0.058 0.000 1.091 215 L CA 0.746 55.573 54.840 -0.021 0.000 0.828 215 L CB -0.924 41.113 42.059 -0.036 0.000 0.973 215 L HN 0.237 nan 8.230 nan 0.000 0.461 216 A N -1.262 121.612 122.820 0.090 0.000 2.125 216 A HA -0.186 4.135 4.320 0.002 0.000 0.219 216 A C 1.937 179.463 177.584 -0.096 0.000 1.156 216 A CA 1.265 53.284 52.037 -0.030 0.000 0.671 216 A CB -0.328 18.728 19.000 0.094 0.000 0.794 216 A HN 0.568 nan 8.150 nan 0.000 0.459 217 Q N -0.513 119.253 119.800 -0.057 0.000 2.247 217 Q HA 0.234 4.575 4.340 0.002 0.000 0.204 217 Q C -0.044 175.922 176.000 -0.055 0.000 0.872 217 Q CA 0.015 55.783 55.803 -0.057 0.000 0.951 217 Q CB 0.765 29.480 28.738 -0.039 0.000 1.099 217 Q HN 0.606 nan 8.270 nan 0.000 0.501 218 V N -3.095 116.783 119.914 -0.059 0.000 2.881 218 V HA 0.343 4.464 4.120 0.002 0.000 0.316 218 V C 0.957 177.020 176.094 -0.052 0.000 1.070 218 V CA -0.943 61.335 62.300 -0.037 0.000 0.976 218 V CB 1.968 33.786 31.823 -0.009 0.000 1.038 218 V HN -0.023 nan 8.190 nan 0.000 0.446 219 K N 0.519 120.917 120.400 -0.004 0.000 2.113 219 K HA -0.224 4.098 4.320 0.002 0.000 0.208 219 K C 1.926 178.584 176.600 0.097 0.000 1.047 219 K CA 2.219 58.525 56.287 0.031 0.000 0.928 219 K CB -0.109 32.462 32.500 0.119 0.000 0.716 219 K HN 0.966 nan 8.250 nan 0.000 0.446 220 E N 0.811 121.070 120.200 0.098 0.000 2.114 220 E HA -0.299 4.052 4.350 0.002 0.000 0.199 220 E C 1.786 178.196 176.600 -0.316 0.000 1.008 220 E CA 1.525 57.929 56.400 0.007 0.000 0.810 220 E CB -0.251 29.386 29.700 -0.106 0.000 0.739 220 E HN 0.445 nan 8.360 nan 0.000 0.456 221 N N 0.257 118.737 118.700 -0.367 0.000 2.272 221 N HA -0.179 4.562 4.740 0.002 0.000 0.185 221 N C 1.544 176.708 175.510 -0.577 0.000 1.014 221 N CA 0.794 53.490 53.050 -0.589 0.000 0.870 221 N CB 0.027 38.248 38.487 -0.442 0.000 0.975 221 N HN 0.121 nan 8.380 nan 0.000 0.433 222 K N -0.528 119.576 120.400 -0.493 0.000 2.360 222 K HA -0.120 4.201 4.320 0.002 0.000 0.201 222 K C 0.577 176.725 176.600 -0.753 0.000 1.046 222 K CA 1.027 56.929 56.287 -0.643 0.000 0.940 222 K CB -0.006 32.017 32.500 -0.795 0.000 0.748 222 K HN 0.270 nan 8.250 nan 0.000 0.465 223 F N -0.720 119.017 119.950 -0.354 0.000 2.678 223 F HA 0.116 4.644 4.527 0.002 0.000 0.305 223 F C 0.424 176.076 175.800 -0.247 0.000 1.090 223 F CA -0.504 57.353 58.000 -0.239 0.000 1.272 223 F CB 0.150 39.059 39.000 -0.152 0.000 1.060 223 F HN -0.081 nan 8.300 nan 0.000 0.576 224 H N 1.003 120.009 119.070 -0.107 0.000 2.722 224 H HA 0.204 4.761 4.556 0.002 0.000 0.328 224 H C 1.232 176.537 175.328 -0.039 0.000 1.067 224 H CA 0.055 56.037 56.048 -0.109 0.000 1.447 224 H CB 1.792 31.372 29.762 -0.303 0.000 1.469 224 H HN 0.114 nan 8.280 nan 0.000 0.544 225 V N 1.156 121.175 119.914 0.174 0.000 3.661 225 V HA 0.324 4.445 4.120 0.002 0.000 0.271 225 V C 0.805 176.974 176.094 0.126 0.000 1.315 225 V CA 0.138 62.512 62.300 0.124 0.000 1.072 225 V CB 0.226 32.120 31.823 0.117 0.000 0.830 225 V HN 0.513 nan 8.190 nan 0.000 0.443 226 R N -0.727 119.868 120.500 0.159 0.000 2.548 226 R HA 0.439 4.780 4.340 0.002 0.000 0.280 226 R C -2.459 173.967 176.300 0.209 0.000 1.061 226 R CA -0.525 55.663 56.100 0.148 0.000 0.915 226 R CB 2.126 32.486 30.300 0.100 0.000 1.210 226 R HN 0.293 nan 8.270 nan 0.000 0.442 227 W N 5.317 126.569 121.300 -0.081 0.000 1.409 227 W HA 0.418 5.079 4.660 0.001 0.000 0.317 227 W C -0.453 176.004 176.519 -0.104 0.000 0.947 227 W CA 0.753 57.998 57.345 -0.166 0.000 1.333 227 W CB 0.662 29.985 29.460 -0.227 0.000 1.459 227 W HN 1.045 nan 8.180 nan 0.000 0.409 228 G N 0.597 109.356 108.800 -0.068 0.000 2.295 228 G HA2 0.199 4.160 3.960 0.002 0.000 0.195 228 G HA3 0.199 4.160 3.960 0.002 0.000 0.195 228 G C 0.225 175.096 174.900 -0.048 0.000 1.269 228 G CA -0.100 44.937 45.100 -0.105 0.000 1.170 228 G HN 0.852 nan 8.290 nan 0.000 0.511 229 S N 0.504 116.179 115.700 -0.042 0.000 3.791 229 S HA -0.096 4.375 4.470 0.002 0.000 0.393 229 S C -1.953 172.623 174.600 -0.039 0.000 0.936 229 S CA 1.238 59.424 58.200 -0.023 0.000 1.234 229 S CB -1.385 61.820 63.200 0.008 0.000 0.891 229 S HN 1.073 nan 8.310 nan 0.000 0.519 230 P HA 0.433 nan 4.420 nan 0.000 0.298 230 P C -0.492 176.732 177.300 -0.127 0.000 1.314 230 P CA -0.429 62.619 63.100 -0.086 0.000 0.854 230 P CB 0.919 32.563 31.700 -0.093 0.000 1.019 231 T N 2.218 116.698 114.554 -0.123 0.000 2.750 231 T HA 0.209 4.560 4.350 0.002 0.000 0.286 231 T C 0.256 174.867 174.700 -0.148 0.000 0.911 231 T CA 0.479 62.489 62.100 -0.150 0.000 1.130 231 T CB -0.704 68.076 68.868 -0.147 0.000 0.873 231 T HN 0.282 nan 8.240 nan 0.000 0.536 232 T N 5.257 119.696 114.554 -0.192 0.000 2.770 232 T HA 0.469 4.820 4.350 0.002 0.000 0.297 232 T C -0.472 174.134 174.700 -0.158 0.000 0.997 232 T CA -0.682 61.297 62.100 -0.202 0.000 0.949 232 T CB 0.459 69.107 68.868 -0.368 0.000 0.941 232 T HN 0.389 nan 8.240 nan 0.000 0.457 233 L N 3.551 124.726 121.223 -0.080 0.000 2.343 233 L HA 0.911 5.252 4.340 0.002 0.000 0.278 233 L C -0.097 176.810 176.870 0.061 0.000 0.996 233 L CA -0.090 54.717 54.840 -0.055 0.000 0.831 233 L CB 0.977 42.967 42.059 -0.115 0.000 1.232 233 L HN 0.655 nan 8.230 nan 0.000 0.413 234 G N 1.925 110.815 108.800 0.149 0.000 3.243 234 G HA2 0.570 4.531 3.960 0.002 0.000 0.248 234 G HA3 0.570 4.531 3.960 0.002 0.000 0.248 234 G C -1.249 173.765 174.900 0.189 0.000 1.267 234 G CA -0.517 44.711 45.100 0.213 0.000 0.906 234 G HN 0.524 nan 8.290 nan 0.000 0.592 235 T N 0.656 115.289 114.554 0.131 0.000 2.809 235 T HA 0.496 4.847 4.350 0.002 0.000 0.284 235 T C -0.024 174.549 174.700 -0.211 0.000 0.992 235 T CA -0.237 61.830 62.100 -0.054 0.000 0.957 235 T CB 0.466 69.330 68.868 -0.006 0.000 0.942 235 T HN 0.317 nan 8.240 nan 0.000 0.439 236 I N 6.219 126.613 120.570 -0.293 0.000 2.556 236 I HA 0.280 4.452 4.170 0.002 0.000 0.284 236 I C 0.599 176.336 176.117 -0.634 0.000 1.114 236 I CA 0.100 61.257 61.300 -0.240 0.000 1.418 236 I CB 0.275 38.213 38.000 -0.102 0.000 1.394 236 I HN 0.595 nan 8.210 nan 0.000 0.552 237 H N 2.683 121.676 119.070 -0.128 0.000 2.933 237 H HA 0.262 4.819 4.556 0.002 0.000 0.310 237 H C -0.550 174.670 175.328 -0.180 0.000 1.351 237 H CA -0.859 55.109 56.048 -0.132 0.000 1.137 237 H CB 1.354 31.044 29.762 -0.120 0.000 1.853 237 H HN 0.543 nan 8.280 nan 0.000 0.539 238 S N 0.624 116.331 115.700 0.011 0.000 2.593 238 S HA 0.087 4.558 4.470 0.002 0.000 0.269 238 S C -1.894 172.644 174.600 -0.104 0.000 1.334 238 S CA -0.803 57.357 58.200 -0.066 0.000 1.015 238 S CB 1.476 64.651 63.200 -0.042 0.000 0.912 238 S HN 0.317 nan 8.310 nan 0.000 0.541 239 P HA -0.145 nan 4.420 nan 0.000 0.215 239 P C 1.399 178.632 177.300 -0.111 0.000 1.157 239 P CA 1.680 64.694 63.100 -0.143 0.000 0.868 239 P CB -0.140 31.517 31.700 -0.071 0.000 0.788 240 E N -0.439 119.721 120.200 -0.067 0.000 2.110 240 E HA -0.214 4.138 4.350 0.002 0.000 0.193 240 E C 1.420 177.971 176.600 -0.082 0.000 0.988 240 E CA 1.319 57.686 56.400 -0.055 0.000 0.804 240 E CB -1.090 28.593 29.700 -0.028 0.000 0.745 240 E HN 0.173 nan 8.360 nan 0.000 0.458 241 D N 0.867 121.209 120.400 -0.095 0.000 2.117 241 D HA -0.105 4.536 4.640 0.002 0.000 0.197 241 D C 2.159 178.333 176.300 -0.211 0.000 0.987 241 D CA 1.062 54.976 54.000 -0.143 0.000 0.829 241 D CB -0.160 40.556 40.800 -0.140 0.000 0.961 241 D HN 0.111 nan 8.370 nan 0.000 0.460 242 V N 1.528 121.326 119.914 -0.193 0.000 2.332 242 V HA -0.222 3.899 4.120 0.002 0.000 0.248 242 V C 2.356 178.322 176.094 -0.212 0.000 1.055 242 V CA 1.033 63.212 62.300 -0.203 0.000 1.038 242 V CB -0.280 31.424 31.823 -0.198 0.000 0.651 242 V HN 0.202 nan 8.190 nan 0.000 0.450 243 I N -0.330 120.116 120.570 -0.207 0.000 2.439 243 I HA -0.147 4.024 4.170 0.002 0.000 0.251 243 I C 2.366 178.443 176.117 -0.066 0.000 1.139 243 I CA 1.397 62.594 61.300 -0.172 0.000 1.438 243 I CB -1.213 36.713 38.000 -0.124 0.000 1.085 243 I HN 0.355 nan 8.210 nan 0.000 0.427 244 K N 0.963 121.320 120.400 -0.073 0.000 2.097 244 K HA -0.085 4.236 4.320 0.002 0.000 0.206 244 K C 2.221 178.797 176.600 -0.039 0.000 1.049 244 K CA 1.421 57.682 56.287 -0.043 0.000 0.933 244 K CB -0.037 32.426 32.500 -0.061 0.000 0.717 244 K HN 0.276 nan 8.250 nan 0.000 0.442 245 A N 1.232 124.000 122.820 -0.086 0.000 1.930 245 A HA -0.100 4.221 4.320 0.002 0.000 0.217 245 A C 1.919 179.502 177.584 -0.001 0.000 1.175 245 A CA 1.102 53.095 52.037 -0.074 0.000 0.627 245 A CB -0.499 18.412 19.000 -0.149 0.000 0.815 245 A HN 0.193 nan 8.150 nan 0.000 0.443 246 L N -0.823 120.404 121.223 0.005 0.000 2.622 246 L HA -0.070 4.271 4.340 0.002 0.000 0.233 246 L C 2.653 179.705 176.870 0.304 0.000 1.156 246 L CA 0.474 55.364 54.840 0.083 0.000 0.866 246 L CB -0.394 41.617 42.059 -0.079 0.000 0.980 246 L HN 0.474 nan 8.230 nan 0.000 0.448 247 A N -0.018 122.938 122.820 0.226 0.000 1.911 247 A HA -0.024 4.297 4.320 0.002 0.000 0.212 247 A C 0.716 178.354 177.584 0.091 0.000 1.189 247 A CA 0.657 52.831 52.037 0.228 0.000 0.639 247 A CB -0.132 18.934 19.000 0.110 0.000 0.839 247 A HN 0.435 nan 8.150 nan 0.000 0.449 248 D N 0.000 120.439 120.400 0.065 0.000 6.856 248 D HA 0.000 4.641 4.640 0.002 0.000 0.175 248 D CA 0.000 54.014 54.000 0.023 0.000 0.868 248 D CB 0.000 40.803 40.800 0.005 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683