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 2scp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDLWVQKMKT YFNRIDFDKD GAITRMDFES MAERFAKESE MKAEHAKVLM DATA SEQUENCE DSLTGVWDNF LTAVAGGKGI DETTFINSMK EMVKNPEAKS VVEGPLPLFF DATA SEQUENCE RAVDTNEDNN ISRDEYGIFF GMLGLDKTMA PASFDAIDTN NDGLLSLEEF DATA SEQUENCE VIAGSDFFMN DGDSTNKVFW GPLV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.711 174.600 0.185 0.000 1.055 1 S CA 0.000 58.257 58.200 0.094 0.000 1.107 1 S CB 0.000 63.209 63.200 0.016 0.000 0.593 2 D N 3.062 123.535 120.400 0.121 0.000 2.380 2 D HA -0.273 4.364 4.640 -0.005 0.000 0.198 2 D C 1.756 178.128 176.300 0.120 0.000 1.027 2 D CA 1.123 55.187 54.000 0.106 0.000 0.880 2 D CB -0.253 40.590 40.800 0.070 0.000 1.064 2 D HN 0.464 nan 8.370 nan 0.000 0.465 3 L N -0.601 120.688 121.223 0.110 0.000 2.081 3 L HA -0.173 4.164 4.340 -0.005 0.000 0.212 3 L C 2.601 179.533 176.870 0.104 0.000 1.080 3 L CA 1.763 56.658 54.840 0.092 0.000 0.754 3 L CB -0.400 41.708 42.059 0.082 0.000 0.893 3 L HN 0.315 nan 8.230 nan 0.000 0.433 4 W N -0.250 121.033 121.300 -0.028 0.000 2.358 4 W HA -0.191 4.468 4.660 -0.001 0.000 0.303 4 W C 2.219 178.730 176.519 -0.013 0.000 1.208 4 W CA 1.764 59.077 57.345 -0.054 0.000 1.274 4 W CB -0.297 29.133 29.460 -0.049 0.000 1.138 4 W HN -0.139 nan 8.180 nan 0.000 0.515 5 V N 0.704 120.759 119.914 0.235 0.000 2.343 5 V HA -0.353 3.764 4.120 -0.005 0.000 0.247 5 V C 2.405 178.474 176.094 -0.041 0.000 1.051 5 V CA 2.388 64.734 62.300 0.077 0.000 1.036 5 V CB -1.037 30.890 31.823 0.173 0.000 0.654 5 V HN 0.328 nan 8.190 nan 0.000 0.451 6 Q N -0.159 119.645 119.800 0.006 0.000 2.124 6 Q HA -0.236 4.101 4.340 -0.005 0.000 0.202 6 Q C 2.339 178.350 176.000 0.018 0.000 0.977 6 Q CA 1.605 57.421 55.803 0.022 0.000 0.850 6 Q CB -0.001 28.764 28.738 0.046 0.000 0.901 6 Q HN 0.604 nan 8.270 nan 0.000 0.429 7 K N -0.369 119.982 120.400 -0.081 0.000 2.057 7 K HA -0.109 4.209 4.320 -0.005 0.000 0.206 7 K C 2.155 178.795 176.600 0.068 0.000 1.050 7 K CA 1.247 57.490 56.287 -0.073 0.000 0.935 7 K CB -0.025 32.074 32.500 -0.668 0.000 0.715 7 K HN 0.273 nan 8.250 nan 0.000 0.439 8 M N 1.155 120.650 119.600 -0.175 0.000 2.117 8 M HA -0.135 4.342 4.480 -0.005 0.000 0.262 8 M C 1.873 178.343 176.300 0.282 0.000 1.065 8 M CA 1.629 56.988 55.300 0.099 0.000 1.114 8 M CB -0.801 31.668 32.600 -0.218 0.000 1.361 8 M HN 0.050 nan 8.290 nan 0.000 0.408 9 K N -0.353 120.124 120.400 0.129 0.000 2.103 9 K HA -0.115 4.202 4.320 -0.005 0.000 0.207 9 K C 2.045 178.741 176.600 0.160 0.000 1.048 9 K CA 1.761 58.123 56.287 0.125 0.000 0.930 9 K CB -0.215 32.319 32.500 0.056 0.000 0.716 9 K HN 0.339 nan 8.250 nan 0.000 0.444 10 T N 0.278 114.940 114.554 0.181 0.000 2.701 10 T HA -0.185 4.162 4.350 -0.005 0.000 0.263 10 T C 1.515 176.291 174.700 0.127 0.000 1.040 10 T CA 1.275 63.477 62.100 0.169 0.000 1.147 10 T CB -0.456 68.557 68.868 0.243 0.000 0.865 10 T HN 0.241 nan 8.240 nan 0.000 0.426 11 Y N 1.368 121.699 120.300 0.052 0.000 2.114 11 Y HA -0.190 4.357 4.550 -0.005 0.000 0.282 11 Y C 2.045 177.756 175.900 -0.316 0.000 1.165 11 Y CA 0.854 58.788 58.100 -0.277 0.000 1.148 11 Y CB -0.907 37.511 38.460 -0.069 0.000 0.972 11 Y HN 0.238 nan 8.280 nan 0.000 0.504 12 F N 1.017 120.692 119.950 -0.459 0.000 2.091 12 F HA -0.309 4.215 4.527 -0.004 0.000 0.299 12 F C 2.353 177.893 175.800 -0.433 0.000 1.103 12 F CA 2.340 59.961 58.000 -0.631 0.000 1.228 12 F CB -0.851 37.913 39.000 -0.395 0.000 0.984 12 F HN 0.241 nan 8.300 nan 0.000 0.477 13 N N -0.032 118.616 118.700 -0.087 0.000 2.043 13 N HA -0.219 4.518 4.740 -0.005 0.000 0.193 13 N C 1.926 177.263 175.510 -0.289 0.000 1.037 13 N CA 1.814 54.794 53.050 -0.116 0.000 0.851 13 N CB -0.098 38.373 38.487 -0.027 0.000 1.027 13 N HN 0.049 nan 8.380 nan 0.000 0.422 14 R N -0.098 120.218 120.500 -0.306 0.000 2.096 14 R HA -0.053 4.284 4.340 -0.005 0.000 0.235 14 R C 1.895 177.972 176.300 -0.371 0.000 1.127 14 R CA 0.756 56.669 56.100 -0.311 0.000 0.968 14 R CB -0.932 29.224 30.300 -0.240 0.000 0.861 14 R HN 0.389 nan 8.270 nan 0.000 0.440 15 I N 1.386 121.610 120.570 -0.576 0.000 3.059 15 I HA -0.117 4.050 4.170 -0.005 0.000 0.270 15 I C 0.490 176.258 176.117 -0.581 0.000 1.238 15 I CA 0.479 61.428 61.300 -0.584 0.000 1.478 15 I CB -0.222 37.300 38.000 -0.798 0.000 1.097 15 I HN -0.058 nan 8.210 nan 0.000 0.455 16 D N -0.152 119.876 120.400 -0.621 0.000 2.688 16 D HA -0.109 4.529 4.640 -0.005 0.000 0.228 16 D C 1.511 177.622 176.300 -0.315 0.000 1.116 16 D CA -0.037 53.641 54.000 -0.538 0.000 1.023 16 D CB -0.477 39.918 40.800 -0.675 0.000 1.100 16 D HN 0.198 nan 8.370 nan 0.000 0.487 17 F N 1.925 121.635 119.950 -0.401 0.000 2.063 17 F HA -0.281 4.243 4.527 -0.005 0.000 0.298 17 F C 1.693 177.364 175.800 -0.216 0.000 1.109 17 F CA 2.235 60.059 58.000 -0.293 0.000 1.212 17 F CB 0.008 38.833 39.000 -0.291 0.000 0.973 17 F HN 0.301 nan 8.300 nan 0.000 0.480 18 D N -1.116 119.197 120.400 -0.146 0.000 2.349 18 D HA -0.076 4.561 4.640 -0.005 0.000 0.224 18 D C 0.467 176.656 176.300 -0.185 0.000 1.029 18 D CA 0.302 54.197 54.000 -0.176 0.000 0.879 18 D CB -0.455 40.319 40.800 -0.043 0.000 0.906 18 D HN 0.138 nan 8.370 nan 0.000 0.528 19 K N 0.551 120.832 120.400 -0.200 0.000 3.016 19 K HA -0.178 4.140 4.320 -0.005 0.000 0.262 19 K C 0.070 176.619 176.600 -0.084 0.000 1.043 19 K CA 1.177 57.373 56.287 -0.151 0.000 0.761 19 K CB -2.196 30.210 32.500 -0.157 0.000 1.230 19 K HN 0.667 nan 8.250 nan 0.000 0.485 20 D N -0.705 119.653 120.400 -0.069 0.000 2.325 20 D HA 0.197 4.834 4.640 -0.005 0.000 0.225 20 D C 1.181 177.494 176.300 0.022 0.000 1.096 20 D CA 0.649 54.633 54.000 -0.026 0.000 0.844 20 D CB 0.037 40.818 40.800 -0.032 0.000 0.925 20 D HN 0.389 nan 8.370 nan 0.000 0.513 21 G N -0.811 108.028 108.800 0.065 0.000 2.176 21 G HA2 -0.057 3.901 3.960 -0.005 0.000 0.253 21 G HA3 -0.057 3.901 3.960 -0.005 0.000 0.253 21 G C 0.310 175.394 174.900 0.306 0.000 0.979 21 G CA 0.113 45.328 45.100 0.192 0.000 0.641 21 G HN 1.011 nan 8.290 nan 0.000 0.530 22 A N 0.107 123.026 122.820 0.166 0.000 2.455 22 A HA 0.749 5.066 4.320 -0.005 0.000 0.300 22 A C -0.307 177.279 177.584 0.004 0.000 1.040 22 A CA -0.701 51.450 52.037 0.190 0.000 0.697 22 A CB 1.227 20.310 19.000 0.139 0.000 1.265 22 A HN 0.565 nan 8.150 nan 0.000 0.407 23 I N 2.770 123.358 120.570 0.030 0.000 2.441 23 I HA 0.461 4.629 4.170 -0.005 0.000 0.287 23 I C 0.917 177.088 176.117 0.090 0.000 1.049 23 I CA 0.465 61.747 61.300 -0.030 0.000 1.381 23 I CB 0.272 38.310 38.000 0.064 0.000 1.409 23 I HN 0.836 nan 8.210 nan 0.000 0.523 24 T N 2.662 117.124 114.554 -0.153 0.000 2.841 24 T HA 0.422 4.769 4.350 -0.005 0.000 0.296 24 T C 0.825 175.045 174.700 -0.801 0.000 1.166 24 T CA -0.872 60.865 62.100 -0.605 0.000 1.007 24 T CB 2.087 70.754 68.868 -0.336 0.000 1.253 24 T HN 0.599 nan 8.240 nan 0.000 0.511 25 R N -0.112 119.552 120.500 -1.394 0.000 2.152 25 R HA 0.016 4.353 4.340 -0.005 0.000 0.232 25 R C 2.165 178.299 176.300 -0.277 0.000 1.117 25 R CA 1.349 56.925 56.100 -0.872 0.000 0.981 25 R CB -0.512 29.210 30.300 -0.964 0.000 0.870 25 R HN 0.767 nan 8.270 nan 0.000 0.451 26 M N 0.481 119.907 119.600 -0.291 0.000 2.149 26 M HA -0.208 4.269 4.480 -0.005 0.000 0.261 26 M C 1.369 177.594 176.300 -0.125 0.000 1.064 26 M CA 1.546 56.754 55.300 -0.154 0.000 1.102 26 M CB -0.277 32.247 32.600 -0.127 0.000 1.369 26 M HN 0.121 nan 8.290 nan 0.000 0.408 27 D N 0.182 120.471 120.400 -0.184 0.000 2.104 27 D HA -0.135 4.502 4.640 -0.005 0.000 0.194 27 D C 1.802 177.845 176.300 -0.429 0.000 0.994 27 D CA 1.538 55.378 54.000 -0.266 0.000 0.830 27 D CB -0.264 40.263 40.800 -0.455 0.000 0.959 27 D HN 0.316 nan 8.370 nan 0.000 0.452 28 F N 1.529 121.412 119.950 -0.111 0.000 2.206 28 F HA -0.021 4.503 4.527 -0.005 0.000 0.298 28 F C 2.452 178.177 175.800 -0.125 0.000 1.090 28 F CA 0.674 58.626 58.000 -0.080 0.000 1.323 28 F CB -0.348 38.655 39.000 0.005 0.000 1.028 28 F HN -0.069 nan 8.300 nan 0.000 0.492 29 E N -0.156 120.063 120.200 0.032 0.000 2.051 29 E HA -0.174 4.174 4.350 -0.005 0.000 0.192 29 E C 2.316 178.860 176.600 -0.093 0.000 0.991 29 E CA 1.692 58.079 56.400 -0.022 0.000 0.799 29 E CB -0.359 29.322 29.700 -0.031 0.000 0.748 29 E HN 0.223 nan 8.360 nan 0.000 0.449 30 S N 0.832 116.437 115.700 -0.157 0.000 2.368 30 S HA -0.147 4.320 4.470 -0.005 0.000 0.224 30 S C 1.940 176.195 174.600 -0.576 0.000 1.029 30 S CA 1.035 59.115 58.200 -0.200 0.000 0.988 30 S CB -0.163 63.048 63.200 0.018 0.000 0.838 30 S HN 0.276 nan 8.310 nan 0.000 0.462 31 M N 1.751 120.726 119.600 -1.041 0.000 2.080 31 M HA -0.162 4.315 4.480 -0.005 0.000 0.260 31 M C 2.169 178.286 176.300 -0.305 0.000 1.068 31 M CA 1.785 56.357 55.300 -1.214 0.000 1.109 31 M CB -0.444 31.650 32.600 -0.842 0.000 1.342 31 M HN 0.346 nan 8.290 nan 0.000 0.405 32 A N 0.085 122.833 122.820 -0.119 0.000 1.883 32 A HA -0.263 4.054 4.320 -0.005 0.000 0.217 32 A C 1.866 179.476 177.584 0.044 0.000 1.186 32 A CA 2.280 54.337 52.037 0.033 0.000 0.624 32 A CB -1.006 18.001 19.000 0.011 0.000 0.822 32 A HN 0.684 nan 8.150 nan 0.000 0.444 33 E N -0.700 119.493 120.200 -0.012 0.000 2.085 33 E HA -0.204 4.143 4.350 -0.005 0.000 0.194 33 E C 2.275 178.911 176.600 0.061 0.000 0.994 33 E CA 1.457 57.868 56.400 0.018 0.000 0.801 33 E CB -0.126 29.575 29.700 0.002 0.000 0.743 33 E HN 0.564 nan 8.360 nan 0.000 0.453 34 R N -0.737 119.797 120.500 0.057 0.000 2.066 34 R HA -0.144 4.193 4.340 -0.005 0.000 0.232 34 R C 2.135 178.543 176.300 0.179 0.000 1.131 34 R CA 1.284 57.453 56.100 0.116 0.000 0.955 34 R CB -0.385 30.017 30.300 0.171 0.000 0.851 34 R HN 0.224 nan 8.270 nan 0.000 0.432 35 F N 1.325 121.288 119.950 0.021 0.000 2.095 35 F HA -0.117 4.407 4.527 -0.005 0.000 0.298 35 F C 2.214 178.048 175.800 0.057 0.000 1.104 35 F CA 1.292 59.326 58.000 0.058 0.000 1.232 35 F CB -0.866 38.176 39.000 0.070 0.000 0.987 35 F HN 0.134 nan 8.300 nan 0.000 0.475 36 A N -0.606 122.362 122.820 0.246 0.000 2.019 36 A HA -0.210 4.108 4.320 -0.005 0.000 0.219 36 A C 2.324 179.979 177.584 0.120 0.000 1.164 36 A CA 1.774 53.885 52.037 0.124 0.000 0.644 36 A CB -0.682 18.347 19.000 0.048 0.000 0.805 36 A HN 0.445 nan 8.150 nan 0.000 0.449 37 K N -0.334 120.139 120.400 0.122 0.000 2.021 37 K HA -0.046 4.271 4.320 -0.005 0.000 0.205 37 K C 1.564 178.219 176.600 0.093 0.000 1.047 37 K CA 1.359 57.700 56.287 0.089 0.000 0.943 37 K CB -0.098 32.447 32.500 0.074 0.000 0.725 37 K HN 0.495 nan 8.250 nan 0.000 0.439 38 E N 0.270 120.539 120.200 0.114 0.000 2.489 38 E HA 0.020 4.368 4.350 -0.005 0.000 0.193 38 E C -0.148 176.524 176.600 0.119 0.000 1.057 38 E CA -0.237 56.221 56.400 0.096 0.000 0.866 38 E CB 0.800 30.542 29.700 0.070 0.000 0.916 38 E HN 0.058 nan 8.360 nan 0.000 0.500 39 S N 0.359 116.173 115.700 0.189 0.000 2.638 39 S HA 0.202 4.670 4.470 -0.005 0.000 0.298 39 S C -0.521 174.157 174.600 0.130 0.000 1.111 39 S CA -0.746 57.575 58.200 0.202 0.000 1.027 39 S CB 1.092 64.535 63.200 0.406 0.000 1.064 39 S HN -0.015 nan 8.310 nan 0.000 0.525 40 E N 2.403 122.660 120.200 0.095 0.000 2.331 40 E HA 0.531 4.878 4.350 -0.005 0.000 0.272 40 E C -0.079 176.544 176.600 0.038 0.000 1.036 40 E CA -0.114 56.317 56.400 0.052 0.000 0.864 40 E CB 1.107 30.825 29.700 0.030 0.000 1.035 40 E HN 0.675 nan 8.360 nan 0.000 0.408 41 M N -0.644 118.965 119.600 0.015 0.000 2.956 41 M HA 0.413 4.890 4.480 -0.005 0.000 0.272 41 M C -1.704 174.591 176.300 -0.009 0.000 1.132 41 M CA -1.127 54.158 55.300 -0.025 0.000 0.805 41 M CB 1.330 33.933 32.600 0.005 0.000 1.639 41 M HN 0.006 nan 8.290 nan 0.000 0.520 42 K N 1.001 121.385 120.400 -0.026 0.000 2.350 42 K HA 0.517 4.835 4.320 -0.005 0.000 0.279 42 K C 1.092 177.719 176.600 0.046 0.000 1.027 42 K CA 0.523 56.814 56.287 0.007 0.000 0.969 42 K CB 1.379 33.878 32.500 -0.003 0.000 0.954 42 K HN 0.714 nan 8.250 nan 0.000 0.474 43 A N 3.778 126.618 122.820 0.033 0.000 1.903 43 A HA -0.266 4.052 4.320 -0.005 0.000 0.219 43 A C 1.718 179.323 177.584 0.036 0.000 1.191 43 A CA 1.982 54.038 52.037 0.032 0.000 0.638 43 A CB -0.481 18.531 19.000 0.020 0.000 0.823 43 A HN 0.914 nan 8.150 nan 0.000 0.451 44 E N -0.781 119.442 120.200 0.039 0.000 2.274 44 E HA -0.237 4.110 4.350 -0.005 0.000 0.194 44 E C 1.593 178.212 176.600 0.031 0.000 0.996 44 E CA 1.405 57.822 56.400 0.028 0.000 0.840 44 E CB -0.718 28.999 29.700 0.027 0.000 0.772 44 E HN 0.840 nan 8.360 nan 0.000 0.491 45 H N 1.417 120.462 119.070 -0.042 0.000 2.518 45 H HA 0.066 4.619 4.556 -0.005 0.000 0.289 45 H C 1.970 177.248 175.328 -0.083 0.000 1.051 45 H CA 1.370 57.377 56.048 -0.069 0.000 1.280 45 H CB -0.001 29.709 29.762 -0.086 0.000 1.380 45 H HN 0.291 nan 8.280 nan 0.000 0.566 46 A N 0.765 123.556 122.820 -0.049 0.000 1.933 46 A HA -0.195 4.122 4.320 -0.005 0.000 0.218 46 A C 2.197 179.706 177.584 -0.125 0.000 1.175 46 A CA 1.737 53.725 52.037 -0.081 0.000 0.628 46 A CB -0.249 18.740 19.000 -0.018 0.000 0.814 46 A HN 0.625 nan 8.150 nan 0.000 0.444 47 K N -0.440 119.897 120.400 -0.106 0.000 2.057 47 K HA 0.008 4.325 4.320 -0.005 0.000 0.206 47 K C 1.614 178.119 176.600 -0.158 0.000 1.050 47 K CA 1.289 57.516 56.287 -0.099 0.000 0.935 47 K CB -0.793 31.669 32.500 -0.063 0.000 0.715 47 K HN 0.136 nan 8.250 nan 0.000 0.439 48 V N 1.805 121.573 119.914 -0.243 0.000 2.282 48 V HA -0.264 3.853 4.120 -0.005 0.000 0.249 48 V C 2.291 178.186 176.094 -0.333 0.000 1.057 48 V CA 1.636 63.752 62.300 -0.308 0.000 1.032 48 V CB -0.551 30.988 31.823 -0.475 0.000 0.645 48 V HN 0.241 nan 8.190 nan 0.000 0.447 49 L N -0.759 120.184 121.223 -0.467 0.000 1.990 49 L HA -0.222 4.116 4.340 -0.005 0.000 0.213 49 L C 2.339 179.115 176.870 -0.158 0.000 1.072 49 L CA 2.734 57.363 54.840 -0.351 0.000 0.755 49 L CB -0.850 40.974 42.059 -0.393 0.000 0.889 49 L HN 0.424 nan 8.230 nan 0.000 0.432 50 M N -0.727 118.799 119.600 -0.123 0.000 2.086 50 M HA -0.179 4.299 4.480 -0.005 0.000 0.261 50 M C 1.770 178.047 176.300 -0.039 0.000 1.067 50 M CA 1.808 57.076 55.300 -0.053 0.000 1.116 50 M CB -0.653 31.921 32.600 -0.045 0.000 1.348 50 M HN 0.246 nan 8.290 nan 0.000 0.407 51 D N -0.485 119.879 120.400 -0.061 0.000 2.097 51 D HA -0.107 4.530 4.640 -0.005 0.000 0.195 51 D C 2.052 178.331 176.300 -0.034 0.000 0.989 51 D CA 1.801 55.777 54.000 -0.041 0.000 0.827 51 D CB -0.398 40.374 40.800 -0.046 0.000 0.966 51 D HN 0.389 nan 8.370 nan 0.000 0.456 52 S N 0.221 115.889 115.700 -0.053 0.000 2.383 52 S HA -0.012 4.455 4.470 -0.005 0.000 0.227 52 S C 2.179 176.748 174.600 -0.051 0.000 1.026 52 S CA 0.439 58.615 58.200 -0.040 0.000 0.981 52 S CB -0.056 63.116 63.200 -0.046 0.000 0.818 52 S HN 0.223 nan 8.310 nan 0.000 0.472 53 L N 1.274 122.491 121.223 -0.010 0.000 2.095 53 L HA -0.071 4.266 4.340 -0.005 0.000 0.204 53 L C 2.951 179.833 176.870 0.019 0.000 1.080 53 L CA 1.580 56.462 54.840 0.070 0.000 0.759 53 L CB -1.153 41.036 42.059 0.217 0.000 0.914 53 L HN 0.473 nan 8.230 nan 0.000 0.439 54 T N -3.326 111.251 114.554 0.038 0.000 2.867 54 T HA -0.086 4.261 4.350 -0.005 0.000 0.268 54 T C 1.884 176.571 174.700 -0.020 0.000 1.057 54 T CA 0.955 63.074 62.100 0.033 0.000 1.136 54 T CB -0.726 68.175 68.868 0.055 0.000 0.874 54 T HN 0.363 nan 8.240 nan 0.000 0.466 55 G N 0.902 109.683 108.800 -0.032 0.000 2.470 55 G HA2 -0.073 3.885 3.960 -0.005 0.000 0.220 55 G HA3 -0.073 3.885 3.960 -0.005 0.000 0.220 55 G C 1.553 176.446 174.900 -0.012 0.000 1.121 55 G CA 0.720 45.812 45.100 -0.014 0.000 0.766 55 G HN 0.488 nan 8.290 nan 0.000 0.553 56 V N 0.108 119.923 119.914 -0.166 0.000 2.295 56 V HA -0.166 3.952 4.120 -0.005 0.000 0.246 56 V C 2.306 178.279 176.094 -0.203 0.000 1.049 56 V CA 1.849 64.007 62.300 -0.236 0.000 1.024 56 V CB -0.532 30.916 31.823 -0.625 0.000 0.648 56 V HN 0.702 nan 8.190 nan 0.000 0.447 57 W N 1.275 122.206 121.300 -0.616 0.000 2.413 57 W HA -0.139 4.518 4.660 -0.004 0.000 0.315 57 W C 2.203 178.642 176.519 -0.133 0.000 1.186 57 W CA 1.791 58.921 57.345 -0.358 0.000 1.326 57 W CB -0.479 28.796 29.460 -0.308 0.000 1.153 57 W HN 0.331 nan 8.180 nan 0.000 0.489 58 D N 0.383 120.805 120.400 0.036 0.000 2.133 58 D HA -0.236 4.401 4.640 -0.005 0.000 0.195 58 D C 1.460 177.631 176.300 -0.215 0.000 0.997 58 D CA 2.032 56.010 54.000 -0.036 0.000 0.840 58 D CB -0.725 40.102 40.800 0.045 0.000 0.947 58 D HN 0.384 nan 8.370 nan 0.000 0.452 59 N N -1.815 116.730 118.700 -0.257 0.000 2.356 59 N HA 0.115 4.852 4.740 -0.005 0.000 0.178 59 N C 0.797 175.817 175.510 -0.816 0.000 1.075 59 N CA 0.158 52.885 53.050 -0.537 0.000 0.889 59 N CB 0.422 38.502 38.487 -0.678 0.000 0.999 59 N HN 0.085 nan 8.380 nan 0.000 0.464 60 F N -0.315 119.512 119.950 -0.205 0.000 2.282 60 F HA 0.334 4.858 4.527 -0.005 0.000 0.255 60 F C 1.580 177.234 175.800 -0.243 0.000 0.959 60 F CA -0.268 57.629 58.000 -0.171 0.000 1.170 60 F CB -0.401 38.542 39.000 -0.095 0.000 1.376 60 F HN -0.199 nan 8.300 nan 0.000 0.709 61 L N -0.096 121.063 121.223 -0.107 0.000 2.191 61 L HA -0.183 4.155 4.340 -0.005 0.000 0.212 61 L C 2.320 178.758 176.870 -0.720 0.000 1.103 61 L CA 1.550 56.226 54.840 -0.274 0.000 0.769 61 L CB -0.948 41.062 42.059 -0.082 0.000 0.908 61 L HN 0.347 nan 8.230 nan 0.000 0.438 62 T N -0.181 113.756 114.554 -1.028 0.000 2.849 62 T HA -0.139 4.209 4.350 -0.005 0.000 0.270 62 T C 1.732 176.189 174.700 -0.405 0.000 1.066 62 T CA 1.299 62.837 62.100 -0.937 0.000 1.130 62 T CB 0.007 68.438 68.868 -0.728 0.000 0.864 62 T HN 0.469 nan 8.240 nan 0.000 0.481 63 A N 0.057 122.702 122.820 -0.292 0.000 2.206 63 A HA 0.168 4.485 4.320 -0.005 0.000 0.211 63 A C 2.302 179.830 177.584 -0.094 0.000 1.158 63 A CA 0.707 52.652 52.037 -0.154 0.000 0.761 63 A CB -0.323 18.603 19.000 -0.123 0.000 0.801 63 A HN 0.448 nan 8.150 nan 0.000 0.473 64 V N -0.977 118.881 119.914 -0.094 0.000 2.283 64 V HA -0.036 4.081 4.120 -0.005 0.000 0.243 64 V C 2.180 178.289 176.094 0.025 0.000 1.039 64 V CA 1.870 64.166 62.300 -0.005 0.000 1.016 64 V CB -0.595 31.269 31.823 0.069 0.000 0.650 64 V HN 0.543 nan 8.190 nan 0.000 0.449 65 A N -0.689 122.151 122.820 0.034 0.000 2.631 65 A HA 0.560 4.877 4.320 -0.005 0.000 0.294 65 A C 1.278 178.897 177.584 0.058 0.000 1.156 65 A CA 0.377 52.457 52.037 0.072 0.000 0.963 65 A CB -0.254 18.826 19.000 0.133 0.000 1.202 65 A HN 1.146 nan 8.150 nan 0.000 0.523 66 G N -0.680 108.126 108.800 0.010 0.000 2.372 66 G HA2 0.171 4.128 3.960 -0.005 0.000 0.290 66 G HA3 0.171 4.128 3.960 -0.005 0.000 0.290 66 G C 1.398 176.326 174.900 0.046 0.000 0.965 66 G CA 1.151 46.253 45.100 0.003 0.000 1.263 66 G HN 2.176 nan 8.290 nan 0.000 0.498 67 G N -0.927 107.912 108.800 0.064 0.000 2.339 67 G HA2 -0.131 3.827 3.960 -0.005 0.000 0.209 67 G HA3 -0.131 3.827 3.960 -0.005 0.000 0.209 67 G C 0.394 175.532 174.900 0.397 0.000 1.015 67 G CA 0.825 46.048 45.100 0.205 0.000 0.635 67 G HN 1.247 nan 8.290 nan 0.000 0.499 68 K N 0.199 120.797 120.400 0.330 0.000 2.349 68 K HA 0.647 4.964 4.320 -0.005 0.000 0.243 68 K C 0.736 177.589 176.600 0.421 0.000 1.058 68 K CA -0.518 55.980 56.287 0.351 0.000 0.871 68 K CB 0.698 33.313 32.500 0.192 0.000 1.337 68 K HN 0.727 nan 8.250 nan 0.000 0.469 69 G N 0.882 109.858 108.800 0.294 0.000 2.168 69 G HA2 0.007 3.964 3.960 -0.005 0.000 0.240 69 G HA3 0.007 3.964 3.960 -0.005 0.000 0.240 69 G C -0.322 174.757 174.900 0.299 0.000 1.080 69 G CA 0.120 45.373 45.100 0.256 0.000 0.877 69 G HN 0.384 nan 8.290 nan 0.000 0.446 70 I N 2.328 123.111 120.570 0.355 0.000 2.355 70 I HA 0.217 4.384 4.170 -0.005 0.000 0.288 70 I C -0.068 176.299 176.117 0.416 0.000 0.999 70 I CA -0.917 60.610 61.300 0.378 0.000 1.163 70 I CB 1.683 39.963 38.000 0.466 0.000 1.316 70 I HN 0.697 nan 8.210 nan 0.000 0.454 71 D N 3.666 124.240 120.400 0.291 0.000 2.383 71 D HA 0.062 4.699 4.640 -0.005 0.000 0.248 71 D C 0.890 177.199 176.300 0.015 0.000 1.170 71 D CA -0.592 53.520 54.000 0.187 0.000 0.977 71 D CB 1.088 41.940 40.800 0.086 0.000 1.120 71 D HN 0.586 nan 8.370 nan 0.000 0.481 72 E N -0.358 119.551 120.200 -0.485 0.000 2.118 72 E HA -0.211 4.136 4.350 -0.005 0.000 0.195 72 E C 1.352 177.799 176.600 -0.255 0.000 0.992 72 E CA 1.339 57.185 56.400 -0.923 0.000 0.804 72 E CB 0.029 29.126 29.700 -1.004 0.000 0.741 72 E HN 0.605 nan 8.360 nan 0.000 0.458 73 T N -0.255 114.230 114.554 -0.115 0.000 2.770 73 T HA -0.096 4.251 4.350 -0.005 0.000 0.263 73 T C 1.840 176.567 174.700 0.045 0.000 1.039 73 T CA 1.601 63.689 62.100 -0.020 0.000 1.142 73 T CB -0.357 68.505 68.868 -0.009 0.000 0.868 73 T HN 0.210 nan 8.240 nan 0.000 0.435 74 T N 1.967 116.567 114.554 0.078 0.000 2.788 74 T HA -0.061 4.286 4.350 -0.005 0.000 0.268 74 T C 1.525 176.318 174.700 0.154 0.000 1.044 74 T CA 0.921 63.089 62.100 0.113 0.000 1.139 74 T CB -0.487 68.463 68.868 0.137 0.000 0.867 74 T HN 0.337 nan 8.240 nan 0.000 0.454 75 F N 1.728 121.734 119.950 0.093 0.000 2.046 75 F HA -0.083 4.442 4.527 -0.004 0.000 0.297 75 F C 1.960 177.842 175.800 0.137 0.000 1.123 75 F CA 1.099 59.196 58.000 0.162 0.000 1.199 75 F CB -0.545 38.626 39.000 0.284 0.000 0.972 75 F HN 0.065 nan 8.300 nan 0.000 0.474 76 I N 0.498 121.101 120.570 0.055 0.000 2.226 76 I HA -0.352 3.815 4.170 -0.005 0.000 0.245 76 I C 2.132 178.281 176.117 0.054 0.000 1.100 76 I CA 1.331 62.638 61.300 0.011 0.000 1.374 76 I CB -0.696 37.359 38.000 0.092 0.000 1.057 76 I HN 0.200 nan 8.210 nan 0.000 0.413 77 N N 0.503 119.231 118.700 0.047 0.000 2.084 77 N HA -0.140 4.598 4.740 -0.005 0.000 0.190 77 N C 2.044 177.566 175.510 0.019 0.000 1.030 77 N CA 1.696 54.773 53.050 0.046 0.000 0.849 77 N CB -0.440 38.071 38.487 0.040 0.000 1.012 77 N HN 0.251 nan 8.380 nan 0.000 0.423 78 S N 1.204 116.893 115.700 -0.017 0.000 2.343 78 S HA -0.044 4.424 4.470 -0.005 0.000 0.219 78 S C 2.017 176.577 174.600 -0.067 0.000 1.033 78 S CA 0.967 59.143 58.200 -0.040 0.000 1.014 78 S CB -0.184 62.998 63.200 -0.030 0.000 0.915 78 S HN 0.247 nan 8.310 nan 0.000 0.435 79 M N 1.448 120.944 119.600 -0.174 0.000 2.144 79 M HA -0.122 4.356 4.480 -0.005 0.000 0.260 79 M C 2.098 178.493 176.300 0.158 0.000 1.067 79 M CA 1.400 56.654 55.300 -0.076 0.000 1.095 79 M CB -1.124 31.339 32.600 -0.228 0.000 1.365 79 M HN 0.279 nan 8.290 nan 0.000 0.406 80 K N 0.521 121.048 120.400 0.212 0.000 2.063 80 K HA -0.204 4.113 4.320 -0.005 0.000 0.208 80 K C 1.790 178.359 176.600 -0.052 0.000 1.048 80 K CA 1.816 58.147 56.287 0.073 0.000 0.928 80 K CB 0.069 32.618 32.500 0.083 0.000 0.713 80 K HN 0.441 nan 8.250 nan 0.000 0.442 81 E N -0.043 120.145 120.200 -0.019 0.000 2.072 81 E HA -0.157 4.190 4.350 -0.005 0.000 0.190 81 E C 2.049 178.630 176.600 -0.032 0.000 0.982 81 E CA 1.272 57.652 56.400 -0.032 0.000 0.803 81 E CB -0.076 29.612 29.700 -0.019 0.000 0.755 81 E HN 0.280 nan 8.360 nan 0.000 0.453 82 M N 0.947 120.536 119.600 -0.018 0.000 2.213 82 M HA -0.127 4.350 4.480 -0.005 0.000 0.263 82 M C 2.337 178.629 176.300 -0.013 0.000 1.062 82 M CA 1.088 56.379 55.300 -0.015 0.000 1.105 82 M CB -0.051 32.538 32.600 -0.019 0.000 1.385 82 M HN 0.153 nan 8.290 nan 0.000 0.417 83 V N -3.337 116.570 119.914 -0.012 0.000 3.541 83 V HA -0.023 4.094 4.120 -0.005 0.000 0.267 83 V C 1.755 177.808 176.094 -0.068 0.000 1.213 83 V CA 0.935 63.223 62.300 -0.021 0.000 1.149 83 V CB -0.762 31.067 31.823 0.011 0.000 0.822 83 V HN 0.329 nan 8.190 nan 0.000 0.462 84 K N 1.101 121.455 120.400 -0.077 0.000 2.097 84 K HA -0.068 4.250 4.320 -0.005 0.000 0.206 84 K C 1.010 177.577 176.600 -0.054 0.000 1.049 84 K CA 1.209 57.448 56.287 -0.080 0.000 0.933 84 K CB -0.103 32.354 32.500 -0.072 0.000 0.717 84 K HN 0.532 nan 8.250 nan 0.000 0.442 85 N N 0.786 119.463 118.700 -0.037 0.000 2.469 85 N HA 0.064 4.801 4.740 -0.005 0.000 0.239 85 N C -2.077 173.422 175.510 -0.018 0.000 1.053 85 N CA -2.045 50.989 53.050 -0.026 0.000 0.937 85 N CB 1.314 39.789 38.487 -0.020 0.000 1.163 85 N HN -0.074 nan 8.380 nan 0.000 0.509 86 P HA -0.089 nan 4.420 nan 0.000 0.222 86 P C 0.316 177.613 177.300 -0.004 0.000 1.147 86 P CA 1.065 64.158 63.100 -0.012 0.000 0.790 86 P CB 0.599 32.289 31.700 -0.015 0.000 0.780 87 E N -0.492 119.704 120.200 -0.005 0.000 2.442 87 E HA 0.120 4.468 4.350 -0.005 0.000 0.195 87 E C 1.294 177.896 176.600 0.004 0.000 1.030 87 E CA 0.349 56.749 56.400 -0.001 0.000 0.869 87 E CB 0.030 29.729 29.700 -0.003 0.000 0.857 87 E HN 0.232 nan 8.360 nan 0.000 0.505 88 A N 0.811 123.633 122.820 0.004 0.000 2.637 88 A HA 0.175 4.492 4.320 -0.005 0.000 0.293 88 A C 1.417 179.011 177.584 0.017 0.000 1.216 88 A CA -0.337 51.706 52.037 0.010 0.000 0.956 88 A CB 0.057 19.061 19.000 0.005 0.000 1.174 88 A HN -0.061 nan 8.150 nan 0.000 0.525 89 K N 0.584 120.995 120.400 0.017 0.000 2.152 89 K HA -0.159 4.158 4.320 -0.005 0.000 0.206 89 K C 2.056 178.671 176.600 0.024 0.000 1.048 89 K CA 1.710 58.009 56.287 0.019 0.000 0.933 89 K CB -0.086 32.429 32.500 0.025 0.000 0.721 89 K HN 0.679 nan 8.250 nan 0.000 0.447 90 S N 0.750 116.475 115.700 0.042 0.000 2.500 90 S HA -0.098 4.369 4.470 -0.005 0.000 0.239 90 S C 2.007 176.677 174.600 0.116 0.000 0.989 90 S CA 1.053 59.294 58.200 0.069 0.000 0.951 90 S CB -0.465 62.782 63.200 0.078 0.000 0.759 90 S HN 0.256 nan 8.310 nan 0.000 0.523 91 V N 0.356 120.329 119.914 0.099 0.000 2.719 91 V HA 0.043 4.160 4.120 -0.005 0.000 0.252 91 V C 1.877 178.028 176.094 0.095 0.000 1.065 91 V CA 1.332 63.730 62.300 0.163 0.000 1.086 91 V CB -0.365 31.519 31.823 0.101 0.000 0.700 91 V HN 0.420 nan 8.190 nan 0.000 0.467 92 V N 0.221 120.114 119.914 -0.034 0.000 2.685 92 V HA 0.042 4.159 4.120 -0.005 0.000 0.244 92 V C 2.513 178.421 176.094 -0.310 0.000 1.054 92 V CA 1.757 63.930 62.300 -0.211 0.000 1.076 92 V CB -0.336 31.361 31.823 -0.210 0.000 0.725 92 V HN 0.545 nan 8.190 nan 0.000 0.467 93 E N 0.637 120.759 120.200 -0.129 0.000 2.299 93 E HA 0.008 4.355 4.350 -0.005 0.000 0.193 93 E C 2.288 178.836 176.600 -0.087 0.000 0.998 93 E CA 0.715 57.091 56.400 -0.040 0.000 0.851 93 E CB -0.308 29.415 29.700 0.038 0.000 0.795 93 E HN 0.598 nan 8.360 nan 0.000 0.492 94 G N 2.623 111.305 108.800 -0.197 0.000 2.597 94 G HA2 -0.258 3.700 3.960 -0.005 0.000 0.222 94 G HA3 -0.258 3.700 3.960 -0.005 0.000 0.222 94 G C -0.839 173.653 174.900 -0.679 0.000 1.135 94 G CA 0.833 45.725 45.100 -0.346 0.000 0.759 94 G HN 0.286 nan 8.290 nan 0.000 0.595 95 P HA 0.050 nan 4.420 nan 0.000 0.226 95 P C 1.965 179.363 177.300 0.163 0.000 1.153 95 P CA 0.341 63.159 63.100 -0.469 0.000 0.777 95 P CB -0.056 31.518 31.700 -0.210 0.000 0.794 96 L N -0.401 121.001 121.223 0.300 0.000 2.012 96 L HA -0.138 4.200 4.340 -0.005 0.000 0.210 96 L C -0.304 176.938 176.870 0.620 0.000 1.073 96 L CA 2.188 57.394 54.840 0.609 0.000 0.748 96 L CB -2.388 39.922 42.059 0.419 0.000 0.891 96 L HN 0.051 nan 8.230 nan 0.000 0.431 97 P HA -0.153 nan 4.420 nan 0.000 0.218 97 P C 1.686 179.148 177.300 0.270 0.000 1.149 97 P CA 1.073 64.332 63.100 0.266 0.000 0.817 97 P CB 0.121 31.908 31.700 0.146 0.000 0.785 98 L N -2.595 118.750 121.223 0.204 0.000 2.072 98 L HA -0.086 4.251 4.340 -0.005 0.000 0.205 98 L C 2.144 179.111 176.870 0.161 0.000 1.079 98 L CA 1.729 56.637 54.840 0.112 0.000 0.752 98 L CB -1.501 40.556 42.059 -0.003 0.000 0.906 98 L HN -0.093 nan 8.230 nan 0.000 0.436 99 F N -1.369 118.769 119.950 0.313 0.000 2.134 99 F HA -0.255 4.269 4.527 -0.005 0.000 0.299 99 F C 2.412 178.227 175.800 0.025 0.000 1.097 99 F CA 1.368 59.552 58.000 0.307 0.000 1.264 99 F CB -0.844 38.520 39.000 0.606 0.000 1.001 99 F HN 0.012 nan 8.300 nan 0.000 0.479 100 F N 0.819 120.809 119.950 0.067 0.000 2.069 100 F HA -0.236 4.288 4.527 -0.005 0.000 0.298 100 F C 2.700 178.410 175.800 -0.151 0.000 1.113 100 F CA 1.741 59.530 58.000 -0.352 0.000 1.214 100 F CB -0.356 38.454 39.000 -0.315 0.000 0.978 100 F HN -0.212 nan 8.300 nan 0.000 0.474 101 R N 0.845 121.463 120.500 0.197 0.000 2.091 101 R HA -0.128 4.209 4.340 -0.005 0.000 0.238 101 R C 2.227 178.564 176.300 0.061 0.000 1.136 101 R CA 1.733 57.916 56.100 0.138 0.000 0.959 101 R CB -1.134 29.250 30.300 0.141 0.000 0.856 101 R HN 0.354 nan 8.270 nan 0.000 0.437 102 A N -0.469 122.358 122.820 0.012 0.000 1.902 102 A HA -0.082 4.235 4.320 -0.005 0.000 0.217 102 A C 2.273 179.815 177.584 -0.071 0.000 1.181 102 A CA 1.729 53.735 52.037 -0.053 0.000 0.623 102 A CB -0.608 18.383 19.000 -0.015 0.000 0.818 102 A HN 0.195 nan 8.150 nan 0.000 0.443 103 V N 0.730 120.553 119.914 -0.151 0.000 2.667 103 V HA -0.118 3.999 4.120 -0.005 0.000 0.252 103 V C 1.097 177.038 176.094 -0.257 0.000 1.065 103 V CA 1.591 63.787 62.300 -0.174 0.000 1.083 103 V CB -0.735 30.833 31.823 -0.425 0.000 0.692 103 V HN 0.562 nan 8.190 nan 0.000 0.468 104 D N 0.949 121.120 120.400 -0.381 0.000 2.600 104 D HA 0.005 4.643 4.640 -0.005 0.000 0.226 104 D C 1.663 177.658 176.300 -0.509 0.000 1.119 104 D CA 0.614 54.378 54.000 -0.395 0.000 1.051 104 D CB 0.394 40.966 40.800 -0.381 0.000 1.106 104 D HN 0.503 nan 8.370 nan 0.000 0.491 105 T N -0.675 113.578 114.554 -0.501 0.000 2.962 105 T HA -0.200 4.147 4.350 -0.005 0.000 0.270 105 T C 1.334 175.705 174.700 -0.549 0.000 1.088 105 T CA 0.754 62.392 62.100 -0.770 0.000 1.127 105 T CB -0.161 68.525 68.868 -0.304 0.000 0.883 105 T HN 0.298 nan 8.240 nan 0.000 0.493 106 N N 1.484 119.998 118.700 -0.310 0.000 2.280 106 N HA -0.017 4.720 4.740 -0.005 0.000 0.192 106 N C 0.021 175.441 175.510 -0.149 0.000 1.109 106 N CA 0.165 53.107 53.050 -0.179 0.000 0.855 106 N CB -0.529 37.897 38.487 -0.101 0.000 0.974 106 N HN 0.640 nan 8.380 nan 0.000 0.482 107 E N 0.230 120.312 120.200 -0.198 0.000 2.328 107 E HA -0.220 4.127 4.350 -0.005 0.000 0.233 107 E C -0.729 175.857 176.600 -0.024 0.000 1.219 107 E CA 0.902 57.253 56.400 -0.082 0.000 0.717 107 E CB -1.343 28.346 29.700 -0.018 0.000 1.210 107 E HN 0.731 nan 8.360 nan 0.000 0.381 108 D N -0.208 120.175 120.400 -0.029 0.000 2.349 108 D HA -0.019 4.618 4.640 -0.005 0.000 0.214 108 D C 0.484 176.812 176.300 0.047 0.000 1.063 108 D CA -0.205 53.798 54.000 0.006 0.000 0.847 108 D CB 0.117 40.916 40.800 -0.003 0.000 0.933 108 D HN 0.241 nan 8.370 nan 0.000 0.513 109 N N -0.519 118.232 118.700 0.085 0.000 2.925 109 N HA -0.173 4.564 4.740 -0.005 0.000 0.244 109 N C -1.030 174.658 175.510 0.296 0.000 1.000 109 N CA 0.660 53.831 53.050 0.202 0.000 0.895 109 N CB -1.784 36.778 38.487 0.125 0.000 1.119 109 N HN 0.473 nan 8.380 nan 0.000 0.569 110 N N -0.213 118.595 118.700 0.179 0.000 2.284 110 N HA 0.613 5.350 4.740 -0.005 0.000 0.289 110 N C -0.817 174.678 175.510 -0.025 0.000 1.179 110 N CA -0.560 52.601 53.050 0.186 0.000 0.774 110 N CB 1.984 40.534 38.487 0.105 0.000 1.548 110 N HN -0.017 nan 8.380 nan 0.000 0.473 111 I N 1.547 122.085 120.570 -0.053 0.000 2.339 111 I HA 0.275 4.443 4.170 -0.005 0.000 0.290 111 I C 0.263 176.451 176.117 0.117 0.000 0.994 111 I CA -0.417 60.811 61.300 -0.120 0.000 1.191 111 I CB 1.192 39.036 38.000 -0.261 0.000 1.343 111 I HN 0.575 nan 8.210 nan 0.000 0.458 112 S N 6.021 121.781 115.700 0.100 0.000 2.693 112 S HA 0.427 4.894 4.470 -0.005 0.000 0.276 112 S C 1.145 175.808 174.600 0.104 0.000 1.192 112 S CA -0.770 57.503 58.200 0.122 0.000 0.994 112 S CB 1.676 64.890 63.200 0.025 0.000 1.012 112 S HN 0.582 nan 8.310 nan 0.000 0.550 113 R N 0.553 120.945 120.500 -0.180 0.000 2.096 113 R HA -0.139 4.198 4.340 -0.005 0.000 0.240 113 R C 1.367 177.572 176.300 -0.158 0.000 1.139 113 R CA 2.150 57.955 56.100 -0.491 0.000 0.952 113 R CB -0.772 29.154 30.300 -0.624 0.000 0.854 113 R HN 0.702 nan 8.270 nan 0.000 0.436 114 D N 0.372 120.720 120.400 -0.088 0.000 2.097 114 D HA -0.142 4.495 4.640 -0.005 0.000 0.195 114 D C 1.804 178.120 176.300 0.028 0.000 0.989 114 D CA 1.224 55.205 54.000 -0.032 0.000 0.827 114 D CB -0.227 40.557 40.800 -0.027 0.000 0.966 114 D HN 0.347 nan 8.370 nan 0.000 0.456 115 E N -0.695 119.536 120.200 0.052 0.000 2.077 115 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 115 E C 1.921 178.622 176.600 0.168 0.000 0.989 115 E CA 0.634 57.090 56.400 0.093 0.000 0.800 115 E CB -0.166 29.552 29.700 0.030 0.000 0.746 115 E HN 0.341 nan 8.360 nan 0.000 0.452 116 Y N 0.933 121.266 120.300 0.056 0.000 2.181 116 Y HA -0.141 4.406 4.550 -0.005 0.000 0.288 116 Y C 2.353 178.284 175.900 0.051 0.000 1.146 116 Y CA 1.732 59.893 58.100 0.103 0.000 1.164 116 Y CB -0.600 37.962 38.460 0.170 0.000 0.982 116 Y HN 0.012 nan 8.280 nan 0.000 0.515 117 G N 0.064 108.900 108.800 0.061 0.000 2.440 117 G HA2 -0.287 3.671 3.960 -0.005 0.000 0.218 117 G HA3 -0.287 3.671 3.960 -0.005 0.000 0.218 117 G C 1.529 176.426 174.900 -0.005 0.000 1.154 117 G CA 1.374 46.461 45.100 -0.021 0.000 0.767 117 G HN 0.371 nan 8.290 nan 0.000 0.552 118 I N 0.014 120.597 120.570 0.021 0.000 2.286 118 I HA -0.022 4.145 4.170 -0.005 0.000 0.248 118 I C 2.258 178.321 176.117 -0.089 0.000 1.115 118 I CA 0.184 61.476 61.300 -0.014 0.000 1.392 118 I CB -0.621 37.409 38.000 0.050 0.000 1.065 118 I HN 0.192 nan 8.210 nan 0.000 0.418 119 F N 0.715 120.560 119.950 -0.176 0.000 2.075 119 F HA -0.257 4.267 4.527 -0.005 0.000 0.297 119 F C 2.304 178.047 175.800 -0.095 0.000 1.113 119 F CA 1.487 59.369 58.000 -0.196 0.000 1.218 119 F CB -0.823 38.114 39.000 -0.105 0.000 0.984 119 F HN -0.004 nan 8.300 nan 0.000 0.472 120 F N 1.111 120.771 119.950 -0.484 0.000 2.126 120 F HA -0.047 4.477 4.527 -0.005 0.000 0.299 120 F C 2.777 178.373 175.800 -0.341 0.000 1.096 120 F CA 1.362 59.057 58.000 -0.509 0.000 1.255 120 F CB -1.496 37.279 39.000 -0.374 0.000 0.997 120 F HN 0.083 nan 8.300 nan 0.000 0.479 121 G N -0.818 107.938 108.800 -0.072 0.000 2.432 121 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.219 121 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.219 121 G C 1.647 176.459 174.900 -0.147 0.000 1.135 121 G CA 0.722 45.760 45.100 -0.102 0.000 0.767 121 G HN 0.137 nan 8.290 nan 0.000 0.550 122 M N 0.201 119.669 119.600 -0.220 0.000 2.200 122 M HA 0.169 4.647 4.480 -0.005 0.000 0.265 122 M C 2.337 178.615 176.300 -0.036 0.000 1.066 122 M CA 0.740 55.934 55.300 -0.177 0.000 1.127 122 M CB -0.856 31.493 32.600 -0.418 0.000 1.379 122 M HN 0.175 nan 8.290 nan 0.000 0.420 123 L N -0.296 120.809 121.223 -0.196 0.000 2.622 123 L HA 0.075 4.412 4.340 -0.005 0.000 0.233 123 L C 1.429 178.162 176.870 -0.229 0.000 1.156 123 L CA 0.400 55.112 54.840 -0.213 0.000 0.866 123 L CB -0.938 40.861 42.059 -0.435 0.000 0.980 123 L HN 0.592 nan 8.230 nan 0.000 0.448 124 G N -0.451 108.233 108.800 -0.193 0.000 2.179 124 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.260 124 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.260 124 G C 0.012 174.804 174.900 -0.180 0.000 0.977 124 G CA -0.260 44.725 45.100 -0.191 0.000 0.641 124 G HN 0.121 nan 8.290 nan 0.000 0.533 125 L N 1.129 122.223 121.223 -0.215 0.000 2.418 125 L HA 0.547 4.884 4.340 -0.005 0.000 0.265 125 L C 0.568 177.391 176.870 -0.079 0.000 1.143 125 L CA -0.879 53.850 54.840 -0.185 0.000 0.809 125 L CB 1.091 42.936 42.059 -0.357 0.000 1.124 125 L HN 0.254 nan 8.230 nan 0.000 0.456 126 D N 0.994 121.370 120.400 -0.040 0.000 2.401 126 D HA 0.001 4.638 4.640 -0.005 0.000 0.254 126 D C 0.866 177.199 176.300 0.055 0.000 1.192 126 D CA 0.287 54.286 54.000 -0.001 0.000 0.885 126 D CB 0.772 41.571 40.800 -0.002 0.000 1.147 126 D HN 0.380 nan 8.370 nan 0.000 0.478 127 K N 1.286 121.708 120.400 0.038 0.000 2.281 127 K HA -0.126 4.191 4.320 -0.005 0.000 0.203 127 K C 1.806 178.430 176.600 0.041 0.000 1.046 127 K CA 1.513 57.829 56.287 0.048 0.000 0.938 127 K CB 0.007 32.512 32.500 0.008 0.000 0.737 127 K HN 0.639 nan 8.250 nan 0.000 0.458 128 T N -1.105 113.470 114.554 0.035 0.000 3.113 128 T HA -0.052 4.296 4.350 -0.005 0.000 0.263 128 T C 1.520 176.252 174.700 0.054 0.000 1.143 128 T CA 0.564 62.680 62.100 0.026 0.000 1.090 128 T CB -0.137 68.739 68.868 0.013 0.000 0.922 128 T HN 0.144 nan 8.240 nan 0.000 0.521 129 M N -0.493 119.173 119.600 0.110 0.000 2.502 129 M HA 0.518 4.996 4.480 -0.005 0.000 0.243 129 M C 2.303 178.720 176.300 0.195 0.000 1.130 129 M CA 0.765 56.166 55.300 0.169 0.000 1.055 129 M CB -0.922 31.801 32.600 0.204 0.000 1.457 129 M HN 0.274 nan 8.290 nan 0.000 0.488 130 A N 2.359 125.221 122.820 0.069 0.000 1.877 130 A HA -0.017 4.300 4.320 -0.005 0.000 0.216 130 A C -0.201 177.343 177.584 -0.066 0.000 1.186 130 A CA 1.267 53.168 52.037 -0.227 0.000 0.620 130 A CB -1.856 16.977 19.000 -0.278 0.000 0.822 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 P HA -0.184 nan 4.420 nan 0.000 0.215 131 P C 1.744 179.058 177.300 0.024 0.000 1.157 131 P CA 2.121 65.204 63.100 -0.028 0.000 0.874 131 P CB -0.151 31.520 31.700 -0.049 0.000 0.790 132 A N -0.807 122.037 122.820 0.040 0.000 1.933 132 A HA -0.180 4.137 4.320 -0.005 0.000 0.218 132 A C 2.319 179.935 177.584 0.053 0.000 1.175 132 A CA 2.263 54.332 52.037 0.054 0.000 0.628 132 A CB -1.478 17.565 19.000 0.071 0.000 0.814 132 A HN 0.160 nan 8.150 nan 0.000 0.444 133 S N -1.356 114.382 115.700 0.064 0.000 2.377 133 S HA -0.035 4.432 4.470 -0.005 0.000 0.223 133 S C 1.642 176.159 174.600 -0.139 0.000 1.030 133 S CA 1.050 59.274 58.200 0.040 0.000 0.970 133 S CB -0.511 62.803 63.200 0.191 0.000 0.830 133 S HN 0.592 nan 8.310 nan 0.000 0.473 134 F N 3.040 122.733 119.950 -0.428 0.000 2.069 134 F HA -0.213 4.312 4.527 -0.004 0.000 0.298 134 F C 1.882 177.488 175.800 -0.323 0.000 1.113 134 F CA 1.773 59.373 58.000 -0.667 0.000 1.214 134 F CB -0.435 38.210 39.000 -0.592 0.000 0.978 134 F HN 0.086 nan 8.300 nan 0.000 0.474 135 D N 0.304 120.749 120.400 0.074 0.000 2.149 135 D HA -0.190 4.448 4.640 -0.005 0.000 0.198 135 D C 2.303 178.582 176.300 -0.034 0.000 0.990 135 D CA 1.472 55.504 54.000 0.053 0.000 0.839 135 D CB -0.663 40.179 40.800 0.069 0.000 0.948 135 D HN 0.398 nan 8.370 nan 0.000 0.460 136 A N 0.140 122.932 122.820 -0.046 0.000 1.969 136 A HA -0.081 4.236 4.320 -0.005 0.000 0.218 136 A C 2.292 179.837 177.584 -0.065 0.000 1.169 136 A CA 0.779 52.798 52.037 -0.029 0.000 0.635 136 A CB -0.468 18.539 19.000 0.012 0.000 0.810 136 A HN 0.225 nan 8.150 nan 0.000 0.445 137 I N -0.590 119.884 120.570 -0.160 0.000 2.480 137 I HA -0.070 4.097 4.170 -0.005 0.000 0.251 137 I C 0.661 176.655 176.117 -0.205 0.000 1.124 137 I CA 0.527 61.726 61.300 -0.167 0.000 1.444 137 I CB -0.150 37.698 38.000 -0.254 0.000 1.098 137 I HN 0.118 nan 8.210 nan 0.000 0.428 138 D N 1.569 121.783 120.400 -0.310 0.000 2.597 138 D HA -0.036 4.601 4.640 -0.005 0.000 0.228 138 D C 1.565 177.808 176.300 -0.096 0.000 1.120 138 D CA 0.234 54.088 54.000 -0.244 0.000 1.083 138 D CB 0.226 40.862 40.800 -0.274 0.000 1.116 138 D HN 0.267 nan 8.370 nan 0.000 0.487 139 T N -0.663 113.850 114.554 -0.067 0.000 2.962 139 T HA -0.204 4.143 4.350 -0.005 0.000 0.270 139 T C 1.360 176.050 174.700 -0.017 0.000 1.088 139 T CA 0.815 62.896 62.100 -0.031 0.000 1.127 139 T CB -0.143 68.712 68.868 -0.021 0.000 0.883 139 T HN 0.309 nan 8.240 nan 0.000 0.493 140 N N 1.426 120.115 118.700 -0.017 0.000 2.280 140 N HA -0.008 4.729 4.740 -0.005 0.000 0.192 140 N C 0.084 175.597 175.510 0.005 0.000 1.109 140 N CA 0.052 53.099 53.050 -0.004 0.000 0.855 140 N CB -0.706 37.780 38.487 -0.001 0.000 0.974 140 N HN 0.357 nan 8.380 nan 0.000 0.482 141 N N 1.063 119.767 118.700 0.007 0.000 2.741 141 N HA -0.171 4.566 4.740 -0.005 0.000 0.250 141 N C -0.461 175.073 175.510 0.040 0.000 1.115 141 N CA 1.322 54.389 53.050 0.028 0.000 0.724 141 N CB -1.408 37.093 38.487 0.022 0.000 1.090 141 N HN 0.713 nan 8.380 nan 0.000 0.558 142 D N -0.730 119.694 120.400 0.041 0.000 2.340 142 D HA 0.188 4.825 4.640 -0.005 0.000 0.220 142 D C 1.383 177.729 176.300 0.077 0.000 1.039 142 D CA 0.914 54.941 54.000 0.045 0.000 0.866 142 D CB -0.381 40.438 40.800 0.033 0.000 0.913 142 D HN 0.463 nan 8.370 nan 0.000 0.523 143 G N -0.305 108.573 108.800 0.131 0.000 2.143 143 G HA2 -0.199 3.758 3.960 -0.005 0.000 0.248 143 G HA3 -0.199 3.758 3.960 -0.005 0.000 0.248 143 G C -0.338 174.758 174.900 0.326 0.000 0.991 143 G CA 0.457 45.688 45.100 0.219 0.000 0.689 143 G HN 0.361 nan 8.290 nan 0.000 0.522 144 L N -0.583 120.791 121.223 0.252 0.000 2.376 144 L HA 0.729 5.066 4.340 -0.005 0.000 0.258 144 L C 0.108 176.977 176.870 -0.002 0.000 1.013 144 L CA -1.333 53.637 54.840 0.218 0.000 0.822 144 L CB 1.845 43.971 42.059 0.111 0.000 1.388 144 L HN 0.091 nan 8.230 nan 0.000 0.413 145 L N 1.367 122.566 121.223 -0.039 0.000 2.280 145 L HA 0.517 4.854 4.340 -0.005 0.000 0.287 145 L C 0.377 177.354 176.870 0.179 0.000 1.023 145 L CA -0.469 54.333 54.840 -0.063 0.000 0.819 145 L CB 1.557 43.529 42.059 -0.145 0.000 1.212 145 L HN 0.737 nan 8.230 nan 0.000 0.420 146 S N 2.035 117.807 115.700 0.121 0.000 2.632 146 S HA 0.224 4.691 4.470 -0.005 0.000 0.267 146 S C 0.828 175.407 174.600 -0.036 0.000 1.276 146 S CA -0.768 57.487 58.200 0.091 0.000 0.998 146 S CB 1.680 64.888 63.200 0.014 0.000 0.953 146 S HN 0.558 nan 8.310 nan 0.000 0.547 147 L N 0.905 121.855 121.223 -0.454 0.000 2.042 147 L HA -0.054 4.283 4.340 -0.005 0.000 0.210 147 L C 2.546 179.273 176.870 -0.237 0.000 1.076 147 L CA 2.157 56.483 54.840 -0.858 0.000 0.749 147 L CB -1.114 40.449 42.059 -0.827 0.000 0.893 147 L HN 1.017 nan 8.230 nan 0.000 0.432 148 E N -0.502 119.621 120.200 -0.129 0.000 2.038 148 E HA -0.269 4.078 4.350 -0.005 0.000 0.195 148 E C 2.004 178.612 176.600 0.013 0.000 1.000 148 E CA 1.731 58.105 56.400 -0.043 0.000 0.803 148 E CB -0.132 29.548 29.700 -0.034 0.000 0.750 148 E HN 0.650 nan 8.360 nan 0.000 0.448 149 E N -0.313 119.905 120.200 0.030 0.000 2.085 149 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 149 E C 1.921 178.595 176.600 0.124 0.000 0.994 149 E CA 1.129 57.559 56.400 0.049 0.000 0.801 149 E CB -0.256 29.455 29.700 0.019 0.000 0.743 149 E HN 0.277 nan 8.360 nan 0.000 0.453 150 F N 1.338 121.319 119.950 0.051 0.000 2.075 150 F HA -0.225 4.299 4.527 -0.004 0.000 0.297 150 F C 2.367 178.267 175.800 0.166 0.000 1.113 150 F CA 1.618 59.737 58.000 0.198 0.000 1.218 150 F CB -0.319 38.878 39.000 0.329 0.000 0.984 150 F HN -0.076 nan 8.300 nan 0.000 0.472 151 V N -0.940 119.093 119.914 0.197 0.000 2.427 151 V HA -0.209 3.908 4.120 -0.005 0.000 0.248 151 V C 2.194 178.267 176.094 -0.036 0.000 1.051 151 V CA 1.902 64.240 62.300 0.064 0.000 1.048 151 V CB -1.055 30.822 31.823 0.090 0.000 0.666 151 V HN 0.422 nan 8.190 nan 0.000 0.456 152 I N 1.288 121.850 120.570 -0.013 0.000 2.179 152 I HA -0.159 4.008 4.170 -0.005 0.000 0.242 152 I C 2.981 179.053 176.117 -0.076 0.000 1.088 152 I CA 1.790 63.074 61.300 -0.028 0.000 1.357 152 I CB -0.657 37.339 38.000 -0.007 0.000 1.051 152 I HN 0.391 nan 8.210 nan 0.000 0.409 153 A N 0.749 123.516 122.820 -0.088 0.000 1.902 153 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 153 A C 2.429 179.730 177.584 -0.471 0.000 1.181 153 A CA 1.857 53.820 52.037 -0.124 0.000 0.623 153 A CB -1.443 17.598 19.000 0.068 0.000 0.818 153 A HN 0.466 nan 8.150 nan 0.000 0.443 154 G N -0.771 107.486 108.800 -0.904 0.000 2.422 154 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.218 154 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.218 154 G C 1.948 176.572 174.900 -0.460 0.000 1.146 154 G CA 1.595 45.835 45.100 -1.434 0.000 0.769 154 G HN 0.628 nan 8.290 nan 0.000 0.547 155 S N 0.431 116.022 115.700 -0.181 0.000 2.368 155 S HA -0.168 4.299 4.470 -0.005 0.000 0.225 155 S C 2.062 176.682 174.600 0.034 0.000 1.030 155 S CA 1.999 60.220 58.200 0.035 0.000 0.999 155 S CB -0.451 62.767 63.200 0.030 0.000 0.844 155 S HN 0.374 nan 8.310 nan 0.000 0.459 156 D N -0.152 120.227 120.400 -0.035 0.000 2.117 156 D HA -0.134 4.504 4.640 -0.005 0.000 0.197 156 D C 1.702 178.001 176.300 -0.000 0.000 0.987 156 D CA 1.384 55.382 54.000 -0.003 0.000 0.829 156 D CB -0.462 40.333 40.800 -0.007 0.000 0.961 156 D HN 0.502 nan 8.370 nan 0.000 0.460 157 F N -0.208 119.604 119.950 -0.231 0.000 2.095 157 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 157 F C 1.752 177.456 175.800 -0.160 0.000 1.104 157 F CA 1.421 59.268 58.000 -0.255 0.000 1.232 157 F CB -0.411 38.292 39.000 -0.495 0.000 0.987 157 F HN -0.064 nan 8.300 nan 0.000 0.475 158 F N -0.051 119.907 119.950 0.013 0.000 2.206 158 F HA -0.154 4.370 4.527 -0.005 0.000 0.298 158 F C 2.215 178.106 175.800 0.153 0.000 1.090 158 F CA 1.186 59.194 58.000 0.013 0.000 1.323 158 F CB -0.597 38.463 39.000 0.101 0.000 1.028 158 F HN 0.011 nan 8.300 nan 0.000 0.492 159 M N -1.532 118.242 119.600 0.290 0.000 2.534 159 M HA 0.068 4.545 4.480 -0.005 0.000 0.263 159 M C 0.395 176.785 176.300 0.151 0.000 1.152 159 M CA 0.315 55.746 55.300 0.219 0.000 1.145 159 M CB -0.806 31.871 32.600 0.130 0.000 1.333 159 M HN -0.119 nan 8.290 nan 0.000 0.477 160 N N 2.333 121.107 118.700 0.123 0.000 2.475 160 N HA -0.023 4.714 4.740 -0.005 0.000 0.267 160 N C -0.007 175.590 175.510 0.145 0.000 1.169 160 N CA 0.519 53.620 53.050 0.085 0.000 0.947 160 N CB 1.296 39.813 38.487 0.050 0.000 1.061 160 N HN 0.020 nan 8.380 nan 0.000 0.466 161 D N 1.460 121.893 120.400 0.055 0.000 2.289 161 D HA 0.150 4.787 4.640 -0.005 0.000 0.207 161 D C 0.686 177.027 176.300 0.068 0.000 0.966 161 D CA 0.448 54.470 54.000 0.037 0.000 0.868 161 D CB 0.154 40.908 40.800 -0.076 0.000 0.943 161 D HN 0.624 nan 8.370 nan 0.000 0.514 162 G N -0.857 107.973 108.800 0.050 0.000 2.601 162 G HA2 0.274 4.232 3.960 -0.005 0.000 0.317 162 G HA3 0.274 4.232 3.960 -0.005 0.000 0.317 162 G C -0.828 174.102 174.900 0.050 0.000 1.246 162 G CA -0.508 44.618 45.100 0.044 0.000 1.012 162 G HN -0.054 nan 8.290 nan 0.000 0.494 163 D N -0.414 120.013 120.400 0.045 0.000 2.389 163 D HA 0.438 5.076 4.640 -0.005 0.000 0.247 163 D C 0.383 176.710 176.300 0.045 0.000 1.128 163 D CA 0.209 54.238 54.000 0.048 0.000 0.884 163 D CB 1.048 41.875 40.800 0.045 0.000 1.194 163 D HN 0.441 nan 8.370 nan 0.000 0.441 164 S N 0.605 116.337 115.700 0.054 0.000 2.671 164 S HA 0.337 4.805 4.470 -0.005 0.000 0.277 164 S C 0.968 175.608 174.600 0.067 0.000 1.165 164 S CA -0.186 58.045 58.200 0.053 0.000 0.822 164 S CB 0.973 64.201 63.200 0.048 0.000 1.150 164 S HN 0.397 nan 8.310 nan 0.000 0.479 165 T N -1.170 113.421 114.554 0.062 0.000 2.995 165 T HA 0.000 4.348 4.350 -0.005 0.000 0.269 165 T C 0.836 175.597 174.700 0.102 0.000 1.091 165 T CA 1.303 63.445 62.100 0.071 0.000 1.128 165 T CB -1.023 67.875 68.868 0.050 0.000 0.891 165 T HN 0.642 nan 8.240 nan 0.000 0.492 166 N N 1.728 120.496 118.700 0.114 0.000 2.521 166 N HA 0.071 4.809 4.740 -0.005 0.000 0.188 166 N C 1.677 177.363 175.510 0.293 0.000 1.146 166 N CA 0.229 53.384 53.050 0.175 0.000 0.893 166 N CB -0.156 38.406 38.487 0.124 0.000 0.975 166 N HN 0.664 nan 8.380 nan 0.000 0.451 167 K N 0.422 120.968 120.400 0.244 0.000 2.280 167 K HA -0.086 4.231 4.320 -0.005 0.000 0.202 167 K C 1.214 178.064 176.600 0.418 0.000 1.047 167 K CA 1.300 57.782 56.287 0.325 0.000 0.942 167 K CB -0.197 32.410 32.500 0.178 0.000 0.739 167 K HN 0.225 nan 8.250 nan 0.000 0.457 168 V N -1.991 118.088 119.914 0.277 0.000 3.331 168 V HA 0.124 4.241 4.120 -0.005 0.000 0.332 168 V C 1.421 177.609 176.094 0.157 0.000 1.341 168 V CA -0.353 62.077 62.300 0.217 0.000 1.218 168 V CB -1.240 30.685 31.823 0.171 0.000 1.152 168 V HN 0.158 nan 8.190 nan 0.000 0.445 169 F N 1.621 121.514 119.950 -0.095 0.000 2.115 169 F HA -0.104 4.420 4.527 -0.004 0.000 0.300 169 F C 1.313 176.771 175.800 -0.570 0.000 1.092 169 F CA 2.122 59.867 58.000 -0.424 0.000 1.245 169 F CB 0.021 38.553 39.000 -0.781 0.000 0.995 169 F HN 0.399 nan 8.300 nan 0.000 0.481 170 W N 1.043 122.194 121.300 -0.249 0.000 3.015 170 W HA 0.498 5.155 4.660 -0.005 0.000 0.429 170 W C 0.729 177.017 176.519 -0.386 0.000 0.976 170 W CA 0.560 57.706 57.345 -0.331 0.000 2.086 170 W CB -0.060 29.194 29.460 -0.343 0.000 1.125 170 W HN 0.380 nan 8.180 nan 0.000 0.721 171 G N 1.042 109.789 108.800 -0.089 0.000 2.582 171 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.222 171 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.222 171 G C -2.763 172.162 174.900 0.042 0.000 1.311 171 G CA -1.426 43.609 45.100 -0.108 0.000 0.915 171 G HN -0.203 nan 8.290 nan 0.000 0.528 172 P HA 0.405 nan 4.420 nan 0.000 0.268 172 P C 0.339 177.677 177.300 0.064 0.000 1.205 172 P CA -0.080 63.054 63.100 0.056 0.000 0.771 172 P CB 0.347 32.066 31.700 0.032 0.000 0.858 173 L N 2.788 124.066 121.223 0.092 0.000 2.426 173 L HA 0.181 4.518 4.340 -0.005 0.000 0.271 173 L C 1.311 178.220 176.870 0.066 0.000 1.169 173 L CA -0.613 54.289 54.840 0.103 0.000 0.836 173 L CB 0.411 42.540 42.059 0.116 0.000 1.112 173 L HN 0.253 nan 8.230 nan 0.000 0.465 174 V N 0.000 119.952 119.914 0.064 0.000 2.409 174 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 174 V CA 0.000 62.325 62.300 0.041 0.000 1.235 174 V CB 0.000 31.844 31.823 0.036 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556