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 1lua_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKKLLFQFDT DATPSVFDVV VGYDGGADHI TGYGNVTPDN VGAYVDGTIY DATA SEQUENCE TRGGKEKQST AIFVGGGDMA AGERVFEAVK KRFFGPFRVS CMLDSNGSNT DATA SEQUENCE TAAAGVALVV KAAGGSVKGK KAVVLAGTGP VGMRSAALLA GEGAEVVLCG DATA SEQUENCE RKLDKAQAAA DSVNKRFKVN VTAAETADDA SRAEAVKGAH FVFTAGAIGL DATA SEQUENCE ELLPQAAWQN ESSIEIVADY NAQPPLGIGG IDATDKGKEY GGKRAFGALG DATA SEQUENCE IGGLKLKLHR ACIAKLFESS EGVFDAEEIY KLAKEMA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.220 63.200 0.033 0.000 0.593 3 K N 1.879 122.283 120.400 0.006 0.000 2.326 3 K HA 0.252 4.573 4.320 0.001 0.000 0.275 3 K C -0.221 176.327 176.600 -0.086 0.000 1.018 3 K CA -0.113 56.161 56.287 -0.022 0.000 0.962 3 K CB 0.418 32.967 32.500 0.082 0.000 0.953 3 K HN 0.476 nan 8.250 nan 0.000 0.475 4 K N 3.368 123.607 120.400 -0.267 0.000 2.292 4 K HA 0.213 4.534 4.320 0.001 0.000 0.290 4 K C -0.173 176.189 176.600 -0.396 0.000 1.083 4 K CA -0.103 55.825 56.287 -0.599 0.000 0.918 4 K CB 0.215 31.950 32.500 -1.274 0.000 1.089 4 K HN 0.281 nan 8.250 nan 0.000 0.473 5 L N 4.883 126.070 121.223 -0.060 0.000 2.287 5 L HA 0.380 4.721 4.340 0.001 0.000 0.287 5 L C -0.575 176.399 176.870 0.173 0.000 1.022 5 L CA -1.063 53.799 54.840 0.036 0.000 0.814 5 L CB 0.742 42.875 42.059 0.123 0.000 1.217 5 L HN 0.366 nan 8.230 nan 0.000 0.420 6 L N 3.778 125.001 121.223 -0.000 0.000 2.282 6 L HA 0.532 4.873 4.340 0.001 0.000 0.288 6 L C -1.027 175.667 176.870 -0.295 0.000 1.033 6 L CA 0.211 55.070 54.840 0.032 0.000 0.807 6 L CB 0.925 42.998 42.059 0.024 0.000 1.209 6 L HN 0.212 nan 8.230 nan 0.000 0.423 7 F N 3.848 123.771 119.950 -0.045 0.000 2.385 7 F HA 0.407 4.935 4.527 0.001 0.000 0.360 7 F C 0.336 175.904 175.800 -0.386 0.000 1.122 7 F CA -0.256 57.645 58.000 -0.165 0.000 1.090 7 F CB 1.277 40.158 39.000 -0.198 0.000 1.150 7 F HN 0.467 nan 8.300 nan 0.000 0.472 8 Q N 5.430 125.192 119.800 -0.063 0.000 2.360 8 Q HA 0.371 4.711 4.340 0.001 0.000 0.254 8 Q C -1.596 174.547 176.000 0.238 0.000 0.975 8 Q CA -0.229 55.616 55.803 0.070 0.000 0.912 8 Q CB 0.585 29.378 28.738 0.092 0.000 1.212 8 Q HN 0.631 nan 8.270 nan 0.000 0.452 9 F N 3.312 123.449 119.950 0.312 0.000 2.361 9 F HA 0.293 4.821 4.527 0.001 0.000 0.364 9 F C 0.306 176.233 175.800 0.212 0.000 1.117 9 F CA -1.065 57.082 58.000 0.246 0.000 1.071 9 F CB 1.201 40.320 39.000 0.198 0.000 1.188 9 F HN 0.457 nan 8.300 nan 0.000 0.464 10 D N 2.181 122.813 120.400 0.386 0.000 2.256 10 D HA 0.116 4.756 4.640 0.001 0.000 0.246 10 D C 0.882 177.306 176.300 0.206 0.000 1.042 10 D CA -0.240 53.915 54.000 0.259 0.000 0.841 10 D CB 2.203 43.139 40.800 0.226 0.000 1.223 10 D HN 0.597 nan 8.370 nan 0.000 0.470 11 T N -0.133 114.511 114.554 0.150 0.000 3.085 11 T HA 0.021 4.372 4.350 0.001 0.000 0.263 11 T C 0.591 175.347 174.700 0.095 0.000 1.127 11 T CA 0.106 62.273 62.100 0.112 0.000 1.103 11 T CB 0.225 69.140 68.868 0.077 0.000 0.921 11 T HN 0.222 nan 8.240 nan 0.000 0.510 12 D N 0.944 121.404 120.400 0.099 0.000 2.433 12 D HA 0.554 5.195 4.640 0.001 0.000 0.255 12 D C 1.619 177.972 176.300 0.089 0.000 1.226 12 D CA 0.054 54.102 54.000 0.081 0.000 1.015 12 D CB 0.935 41.780 40.800 0.075 0.000 1.091 12 D HN 0.181 nan 8.370 nan 0.000 0.527 13 A N -0.176 122.688 122.820 0.073 0.000 1.978 13 A HA -0.044 4.277 4.320 0.001 0.000 0.220 13 A C 1.071 178.703 177.584 0.080 0.000 1.170 13 A CA 1.807 53.888 52.037 0.072 0.000 0.636 13 A CB -0.456 18.577 19.000 0.056 0.000 0.810 13 A HN 0.596 nan 8.150 nan 0.000 0.448 14 T N -4.201 110.401 114.554 0.079 0.000 2.903 14 T HA 0.600 4.951 4.350 0.001 0.000 0.299 14 T C -3.438 171.318 174.700 0.093 0.000 1.093 14 T CA -2.107 60.039 62.100 0.077 0.000 1.002 14 T CB 1.910 70.812 68.868 0.057 0.000 1.127 14 T HN -0.079 nan 8.240 nan 0.000 0.488 15 P HA 0.274 nan 4.420 nan 0.000 0.271 15 P C -0.078 177.285 177.300 0.105 0.000 1.216 15 P CA -0.283 62.886 63.100 0.115 0.000 0.776 15 P CB 0.502 32.262 31.700 0.100 0.000 0.881 16 S N 2.405 118.184 115.700 0.132 0.000 2.544 16 S HA 0.007 4.478 4.470 0.001 0.000 0.290 16 S C 1.423 176.098 174.600 0.125 0.000 1.276 16 S CA -0.451 57.831 58.200 0.137 0.000 1.075 16 S CB -0.227 63.080 63.200 0.178 0.000 0.849 16 S HN 0.186 nan 8.310 nan 0.000 0.494 17 V N 6.602 126.586 119.914 0.117 0.000 2.343 17 V HA -0.117 4.004 4.120 0.001 0.000 0.247 17 V C 1.766 177.919 176.094 0.099 0.000 1.051 17 V CA 2.253 64.606 62.300 0.089 0.000 1.036 17 V CB -1.135 30.733 31.823 0.075 0.000 0.654 17 V HN 0.978 nan 8.190 nan 0.000 0.451 18 F N 1.358 121.310 119.950 0.005 0.000 2.095 18 F HA -0.249 4.278 4.527 0.001 0.000 0.298 18 F C 2.261 178.023 175.800 -0.063 0.000 1.104 18 F CA 2.118 60.111 58.000 -0.012 0.000 1.232 18 F CB -0.149 38.865 39.000 0.024 0.000 0.987 18 F HN 0.229 nan 8.300 nan 0.000 0.475 19 D N -0.182 120.379 120.400 0.268 0.000 2.219 19 D HA -0.133 4.508 4.640 0.001 0.000 0.205 19 D C 2.472 178.649 176.300 -0.205 0.000 0.970 19 D CA 1.141 55.158 54.000 0.029 0.000 0.851 19 D CB -0.405 40.416 40.800 0.035 0.000 0.943 19 D HN 0.239 nan 8.370 nan 0.000 0.488 20 V N 0.584 120.430 119.914 -0.114 0.000 2.307 20 V HA -0.193 3.928 4.120 0.001 0.000 0.245 20 V C 2.663 178.699 176.094 -0.097 0.000 1.045 20 V CA 0.963 63.185 62.300 -0.131 0.000 1.024 20 V CB -0.397 31.422 31.823 -0.006 0.000 0.651 20 V HN 0.047 nan 8.190 nan 0.000 0.449 21 V N -0.084 119.773 119.914 -0.095 0.000 2.255 21 V HA -0.239 3.882 4.120 0.001 0.000 0.247 21 V C 2.430 178.411 176.094 -0.190 0.000 1.051 21 V CA 2.107 64.344 62.300 -0.104 0.000 1.018 21 V CB -0.546 31.155 31.823 -0.202 0.000 0.641 21 V HN 0.412 nan 8.190 nan 0.000 0.445 22 V N 0.917 120.614 119.914 -0.361 0.000 2.407 22 V HA -0.175 3.946 4.120 0.001 0.000 0.248 22 V C 2.613 178.494 176.094 -0.354 0.000 1.055 22 V CA 2.042 64.079 62.300 -0.439 0.000 1.049 22 V CB -1.478 29.887 31.823 -0.764 0.000 0.662 22 V HN 0.619 nan 8.190 nan 0.000 0.455 23 G N -1.410 107.170 108.800 -0.367 0.000 2.421 23 G HA2 -0.274 3.687 3.960 0.001 0.000 0.216 23 G HA3 -0.274 3.687 3.960 0.001 0.000 0.216 23 G C 1.505 176.250 174.900 -0.259 0.000 1.171 23 G CA 0.920 45.815 45.100 -0.342 0.000 0.775 23 G HN 0.530 nan 8.290 nan 0.000 0.543 24 Y N 0.836 121.042 120.300 -0.157 0.000 2.200 24 Y HA -0.062 4.489 4.550 0.001 0.000 0.290 24 Y C 2.614 178.439 175.900 -0.124 0.000 1.137 24 Y CA 1.071 59.090 58.100 -0.135 0.000 1.163 24 Y CB 0.176 38.552 38.460 -0.140 0.000 0.988 24 Y HN 0.128 nan 8.280 nan 0.000 0.518 25 D N -0.933 119.475 120.400 0.012 0.000 2.310 25 D HA -0.082 4.559 4.640 0.001 0.000 0.212 25 D C 2.105 178.384 176.300 -0.035 0.000 0.965 25 D CA 1.077 55.057 54.000 -0.033 0.000 0.879 25 D CB -0.383 40.370 40.800 -0.079 0.000 0.921 25 D HN 0.415 nan 8.370 nan 0.000 0.510 26 G N -0.809 107.965 108.800 -0.043 0.000 2.880 26 G HA2 0.261 4.222 3.960 0.001 0.000 0.209 26 G HA3 0.261 4.222 3.960 0.001 0.000 0.209 26 G C 1.176 176.095 174.900 0.031 0.000 1.157 26 G CA 0.499 45.591 45.100 -0.013 0.000 0.779 26 G HN 0.408 nan 8.290 nan 0.000 0.539 27 G N -1.516 107.295 108.800 0.018 0.000 2.205 27 G HA2 0.187 4.148 3.960 0.001 0.000 0.180 27 G HA3 0.187 4.148 3.960 0.001 0.000 0.180 27 G C 0.486 175.344 174.900 -0.070 0.000 1.004 27 G CA 0.048 45.151 45.100 0.004 0.000 0.670 27 G HN 1.176 nan 8.290 nan 0.000 0.496 28 A N 0.451 123.245 122.820 -0.044 0.000 2.477 28 A HA 0.529 4.850 4.320 0.001 0.000 0.246 28 A C 1.133 178.618 177.584 -0.165 0.000 1.078 28 A CA 0.926 52.853 52.037 -0.183 0.000 0.770 28 A CB 0.319 19.198 19.000 -0.201 0.000 1.011 28 A HN 0.156 nan 8.150 nan 0.000 0.494 29 D N 0.026 120.260 120.400 -0.276 0.000 2.240 29 D HA 0.067 4.707 4.640 0.001 0.000 0.206 29 D C -0.077 175.978 176.300 -0.408 0.000 0.963 29 D CA 1.536 55.356 54.000 -0.301 0.000 0.863 29 D CB 0.085 40.691 40.800 -0.324 0.000 0.973 29 D HN 0.774 nan 8.370 nan 0.000 0.501 30 H N -1.365 117.698 119.070 -0.011 0.000 2.974 30 H HA 0.484 5.041 4.556 0.001 0.000 0.366 30 H C -0.745 174.461 175.328 -0.202 0.000 1.155 30 H CA -0.534 55.527 56.048 0.022 0.000 1.186 30 H CB 2.309 32.045 29.762 -0.044 0.000 1.799 30 H HN -0.221 nan 8.280 nan 0.000 0.541 31 I N 2.456 122.962 120.570 -0.106 0.000 2.418 31 I HA 0.280 4.451 4.170 0.001 0.000 0.287 31 I C -0.559 175.434 176.117 -0.206 0.000 1.008 31 I CA -0.423 60.689 61.300 -0.313 0.000 1.104 31 I CB 1.982 39.654 38.000 -0.546 0.000 1.264 31 I HN 0.545 nan 8.210 nan 0.000 0.438 32 T N 4.586 118.942 114.554 -0.331 0.000 2.772 32 T HA 0.526 4.877 4.350 0.001 0.000 0.288 32 T C 0.167 174.822 174.700 -0.076 0.000 0.994 32 T CA -0.612 61.357 62.100 -0.219 0.000 0.951 32 T CB 1.477 70.188 68.868 -0.262 0.000 0.933 32 T HN 0.760 nan 8.240 nan 0.000 0.447 33 G N 1.980 110.719 108.800 -0.102 0.000 2.400 33 G HA2 0.652 4.613 3.960 0.001 0.000 0.333 33 G HA3 0.652 4.613 3.960 0.001 0.000 0.333 33 G C -1.710 173.099 174.900 -0.152 0.000 1.143 33 G CA -0.496 44.604 45.100 0.000 0.000 0.914 33 G HN 0.575 nan 8.290 nan 0.000 0.480 34 Y N -0.146 120.245 120.300 0.152 0.000 2.425 34 Y HA 0.623 5.173 4.550 0.001 0.000 0.344 34 Y C 0.807 176.804 175.900 0.160 0.000 0.969 34 Y CA -0.437 57.736 58.100 0.121 0.000 1.052 34 Y CB 2.565 41.039 38.460 0.024 0.000 1.215 34 Y HN 0.789 nan 8.280 nan 0.000 0.451 35 G N 0.613 109.555 108.800 0.237 0.000 2.613 35 G HA2 0.284 4.244 3.960 0.001 0.000 0.303 35 G HA3 0.284 4.244 3.960 0.001 0.000 0.303 35 G C -0.241 174.784 174.900 0.209 0.000 1.312 35 G CA -0.988 44.231 45.100 0.198 0.000 1.036 35 G HN 0.794 nan 8.290 nan 0.000 0.513 36 N N -1.768 117.025 118.700 0.156 0.000 2.693 36 N HA -0.167 4.574 4.740 0.001 0.000 0.249 36 N C 0.244 175.838 175.510 0.139 0.000 1.119 36 N CA 0.799 53.927 53.050 0.130 0.000 0.717 36 N CB -1.333 37.222 38.487 0.113 0.000 1.071 36 N HN 0.297 nan 8.380 nan 0.000 0.555 37 V N 0.890 120.905 119.914 0.169 0.000 2.572 37 V HA 0.317 4.438 4.120 0.001 0.000 0.291 37 V C 1.226 177.356 176.094 0.061 0.000 1.039 37 V CA 0.304 62.689 62.300 0.141 0.000 1.055 37 V CB 1.405 33.336 31.823 0.180 0.000 0.969 37 V HN 0.454 nan 8.190 nan 0.000 0.482 38 T N 2.416 116.967 114.554 -0.004 0.000 2.907 38 T HA 0.503 4.853 4.350 0.001 0.000 0.290 38 T C -2.286 172.372 174.700 -0.071 0.000 1.066 38 T CA -2.109 59.975 62.100 -0.026 0.000 1.012 38 T CB 2.250 71.099 68.868 -0.032 0.000 1.184 38 T HN 0.300 nan 8.240 nan 0.000 0.522 39 P HA -0.005 nan 4.420 nan 0.000 0.220 39 P C 0.844 178.076 177.300 -0.113 0.000 1.148 39 P CA 0.891 63.943 63.100 -0.080 0.000 0.803 39 P CB 0.078 31.744 31.700 -0.058 0.000 0.782 40 D N -1.062 119.273 120.400 -0.108 0.000 2.194 40 D HA -0.074 4.567 4.640 0.001 0.000 0.204 40 D C 1.339 177.528 176.300 -0.184 0.000 0.964 40 D CA 1.040 54.965 54.000 -0.125 0.000 0.846 40 D CB -0.429 40.315 40.800 -0.095 0.000 0.962 40 D HN 0.332 nan 8.370 nan 0.000 0.490 41 N N 0.175 118.739 118.700 -0.227 0.000 2.299 41 N HA -0.071 4.670 4.740 0.001 0.000 0.187 41 N C 1.408 176.539 175.510 -0.631 0.000 1.099 41 N CA 0.067 52.887 53.050 -0.382 0.000 0.867 41 N CB -0.192 38.090 38.487 -0.342 0.000 0.974 41 N HN -0.039 nan 8.380 nan 0.000 0.477 42 V N 0.216 119.860 119.914 -0.451 0.000 2.809 42 V HA 0.110 4.231 4.120 0.001 0.000 0.256 42 V C 2.006 177.851 176.094 -0.414 0.000 1.080 42 V CA 1.668 63.668 62.300 -0.499 0.000 1.102 42 V CB -0.931 30.688 31.823 -0.340 0.000 0.705 42 V HN 0.442 nan 8.190 nan 0.000 0.475 43 G N -0.241 108.371 108.800 -0.314 0.000 2.440 43 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 43 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 43 G C 1.747 176.534 174.900 -0.188 0.000 1.154 43 G CA 1.006 45.977 45.100 -0.215 0.000 0.767 43 G HN 0.689 nan 8.290 nan 0.000 0.552 44 A N -0.011 122.646 122.820 -0.271 0.000 1.933 44 A HA 0.043 4.364 4.320 0.001 0.000 0.218 44 A C 2.179 179.696 177.584 -0.113 0.000 1.175 44 A CA 1.340 53.262 52.037 -0.192 0.000 0.628 44 A CB -0.580 18.268 19.000 -0.253 0.000 0.814 44 A HN 0.548 nan 8.150 nan 0.000 0.444 45 Y N -0.808 119.334 120.300 -0.264 0.000 2.200 45 Y HA -0.157 4.394 4.550 0.001 0.000 0.290 45 Y C 2.552 178.352 175.900 -0.167 0.000 1.137 45 Y CA 0.659 58.564 58.100 -0.325 0.000 1.163 45 Y CB -0.220 37.823 38.460 -0.696 0.000 0.988 45 Y HN 0.123 nan 8.280 nan 0.000 0.518 46 V N 0.301 120.231 119.914 0.027 0.000 2.407 46 V HA -0.289 3.832 4.120 0.001 0.000 0.248 46 V C 1.585 177.695 176.094 0.027 0.000 1.055 46 V CA 1.956 64.300 62.300 0.073 0.000 1.049 46 V CB -0.548 31.271 31.823 -0.007 0.000 0.662 46 V HN 0.406 nan 8.190 nan 0.000 0.455 47 D N 0.901 121.311 120.400 0.016 0.000 2.158 47 D HA -0.146 4.495 4.640 0.001 0.000 0.197 47 D C 2.188 178.521 176.300 0.054 0.000 0.995 47 D CA 1.654 55.680 54.000 0.044 0.000 0.846 47 D CB -0.598 40.335 40.800 0.222 0.000 0.941 47 D HN 0.497 nan 8.370 nan 0.000 0.456 48 G N -0.042 108.781 108.800 0.039 0.000 2.509 48 G HA2 -0.202 3.759 3.960 0.001 0.000 0.218 48 G HA3 -0.202 3.759 3.960 0.001 0.000 0.218 48 G C 1.627 176.487 174.900 -0.066 0.000 1.124 48 G CA 1.578 46.683 45.100 0.008 0.000 0.776 48 G HN 0.446 nan 8.290 nan 0.000 0.547 49 T N -1.150 113.348 114.554 -0.093 0.000 3.051 49 T HA 0.133 4.484 4.350 0.001 0.000 0.255 49 T C 2.241 176.930 174.700 -0.018 0.000 1.085 49 T CA 0.691 62.751 62.100 -0.067 0.000 1.109 49 T CB -0.129 68.731 68.868 -0.013 0.000 0.921 49 T HN 0.462 nan 8.240 nan 0.000 0.488 50 I N -3.355 117.154 120.570 -0.102 0.000 3.941 50 I HA 0.389 4.560 4.170 0.001 0.000 0.321 50 I C 0.957 176.990 176.117 -0.141 0.000 1.284 50 I CA -0.297 60.897 61.300 -0.177 0.000 1.226 50 I CB -0.131 37.697 38.000 -0.286 0.000 1.045 50 I HN 0.053 nan 8.210 nan 0.000 0.420 51 Y N 1.585 121.974 120.300 0.148 0.000 2.584 51 Y HA 0.207 4.757 4.550 0.001 0.000 0.254 51 Y C 1.988 177.955 175.900 0.111 0.000 1.177 51 Y CA 0.074 58.263 58.100 0.149 0.000 1.216 51 Y CB 0.518 39.034 38.460 0.093 0.000 1.172 51 Y HN 0.213 nan 8.280 nan 0.000 0.529 52 T N -2.670 112.004 114.554 0.201 0.000 2.990 52 T HA 0.346 4.697 4.350 0.001 0.000 0.250 52 T C 0.604 175.378 174.700 0.122 0.000 1.041 52 T CA -0.042 62.148 62.100 0.150 0.000 1.010 52 T CB 0.358 69.300 68.868 0.124 0.000 1.003 52 T HN 0.022 nan 8.240 nan 0.000 0.499 53 R N -0.374 120.192 120.500 0.111 0.000 2.774 53 R HA 0.696 5.037 4.340 0.001 0.000 0.272 53 R C -0.721 175.612 176.300 0.055 0.000 1.000 53 R CA -0.905 55.243 56.100 0.081 0.000 0.906 53 R CB 2.241 32.588 30.300 0.077 0.000 1.227 53 R HN 0.286 nan 8.270 nan 0.000 0.468 54 G N -0.615 108.204 108.800 0.032 0.000 2.605 54 G HA2 0.563 4.524 3.960 0.001 0.000 0.296 54 G HA3 0.563 4.524 3.960 0.001 0.000 0.296 54 G C 0.090 174.975 174.900 -0.026 0.000 1.304 54 G CA -0.207 44.889 45.100 -0.008 0.000 0.941 54 G HN 0.764 nan 8.290 nan 0.000 0.475 55 G N 0.370 109.133 108.800 -0.062 0.000 2.634 55 G HA2 -0.373 3.588 3.960 0.001 0.000 0.309 55 G HA3 -0.373 3.588 3.960 0.001 0.000 0.309 55 G C 1.347 176.225 174.900 -0.038 0.000 1.265 55 G CA 1.023 46.090 45.100 -0.055 0.000 0.998 55 G HN 0.925 nan 8.290 nan 0.000 0.551 56 K N 1.098 121.487 120.400 -0.019 0.000 2.362 56 K HA -0.018 4.303 4.320 0.001 0.000 0.200 56 K C 2.454 179.062 176.600 0.013 0.000 1.046 56 K CA 1.643 57.928 56.287 -0.004 0.000 0.952 56 K CB -0.182 32.318 32.500 0.001 0.000 0.753 56 K HN 0.669 nan 8.250 nan 0.000 0.466 57 E N 0.315 120.524 120.200 0.014 0.000 2.106 57 E HA -0.177 4.174 4.350 0.001 0.000 0.192 57 E C 1.724 178.352 176.600 0.047 0.000 0.984 57 E CA 1.000 57.420 56.400 0.033 0.000 0.806 57 E CB 0.069 29.790 29.700 0.035 0.000 0.750 57 E HN 0.195 nan 8.360 nan 0.000 0.458 58 K N 0.969 121.382 120.400 0.022 0.000 2.113 58 K HA -0.248 4.072 4.320 0.001 0.000 0.208 58 K C 2.299 178.930 176.600 0.052 0.000 1.047 58 K CA 1.785 58.083 56.287 0.019 0.000 0.928 58 K CB -0.178 32.294 32.500 -0.047 0.000 0.716 58 K HN 0.278 nan 8.250 nan 0.000 0.446 59 Q N -0.303 119.530 119.800 0.056 0.000 2.500 59 Q HA -0.017 4.324 4.340 0.001 0.000 0.213 59 Q C 0.985 177.123 176.000 0.231 0.000 0.974 59 Q CA 1.083 56.946 55.803 0.101 0.000 0.918 59 Q CB 0.171 28.956 28.738 0.078 0.000 0.980 59 Q HN -0.038 nan 8.270 nan 0.000 0.505 60 S N 0.233 116.057 115.700 0.207 0.000 2.631 60 S HA 0.091 4.562 4.470 0.001 0.000 0.217 60 S C -0.170 174.639 174.600 0.348 0.000 0.958 60 S CA 0.029 58.377 58.200 0.247 0.000 0.920 60 S CB 0.457 63.706 63.200 0.081 0.000 0.776 60 S HN 0.344 nan 8.310 nan 0.000 0.517 61 T N 2.190 116.955 114.554 0.353 0.000 2.841 61 T HA 0.782 5.133 4.350 0.001 0.000 0.283 61 T C -0.472 174.420 174.700 0.319 0.000 1.000 61 T CA -0.467 61.869 62.100 0.393 0.000 0.977 61 T CB 1.825 70.873 68.868 0.300 0.000 0.979 61 T HN 0.186 nan 8.240 nan 0.000 0.446 62 A N 2.615 125.626 122.820 0.317 0.000 2.594 62 A HA 0.894 5.215 4.320 0.001 0.000 0.291 62 A C -1.623 176.045 177.584 0.140 0.000 1.105 62 A CA -0.726 51.358 52.037 0.078 0.000 0.694 62 A CB 1.197 19.986 19.000 -0.352 0.000 1.291 62 A HN 0.779 nan 8.150 nan 0.000 0.410 63 I N 0.520 121.152 120.570 0.104 0.000 2.509 63 I HA 0.519 4.690 4.170 0.001 0.000 0.293 63 I C -1.304 174.884 176.117 0.118 0.000 1.020 63 I CA -0.403 60.930 61.300 0.055 0.000 1.088 63 I CB 1.952 40.026 38.000 0.122 0.000 1.267 63 I HN 0.647 nan 8.210 nan 0.000 0.430 64 F N 6.950 126.834 119.950 -0.109 0.000 2.518 64 F HA 0.665 5.193 4.527 0.001 0.000 0.323 64 F C -1.248 174.562 175.800 0.018 0.000 1.129 64 F CA -0.595 57.392 58.000 -0.022 0.000 0.920 64 F CB 1.381 40.358 39.000 -0.038 0.000 1.160 64 F HN 0.030 nan 8.300 nan 0.000 0.440 65 V N 5.943 125.595 119.914 -0.437 0.000 2.459 65 V HA 0.881 5.002 4.120 0.001 0.000 0.295 65 V C 0.184 175.977 176.094 -0.502 0.000 1.029 65 V CA -0.094 62.088 62.300 -0.196 0.000 0.874 65 V CB 0.907 32.759 31.823 0.048 0.000 0.985 65 V HN 1.027 nan 8.190 nan 0.000 0.438 66 G N 2.051 110.794 108.800 -0.096 0.000 2.827 66 G HA2 0.912 4.873 3.960 0.001 0.000 0.296 66 G HA3 0.912 4.873 3.960 0.001 0.000 0.296 66 G C -0.357 174.592 174.900 0.082 0.000 1.362 66 G CA -0.238 44.862 45.100 -0.001 0.000 0.809 66 G HN 1.431 nan 8.290 nan 0.000 0.522 67 G N -2.653 106.201 108.800 0.091 0.000 2.347 67 G HA2 0.480 4.441 3.960 0.001 0.000 0.477 67 G HA3 0.480 4.441 3.960 0.001 0.000 0.477 67 G C 0.632 175.552 174.900 0.034 0.000 1.349 67 G CA 0.282 45.426 45.100 0.075 0.000 1.000 67 G HN 1.717 nan 8.290 nan 0.000 0.605 68 G N -1.164 107.653 108.800 0.029 0.000 2.623 68 G HA2 0.284 4.245 3.960 0.001 0.000 0.214 68 G HA3 0.284 4.245 3.960 0.001 0.000 0.214 68 G C 0.354 175.250 174.900 -0.006 0.000 1.138 68 G CA 1.167 46.271 45.100 0.007 0.000 0.794 68 G HN 0.719 nan 8.290 nan 0.000 0.535 69 D N 0.265 120.664 120.400 -0.001 0.000 2.414 69 D HA 0.255 4.896 4.640 0.001 0.000 0.232 69 D C 1.314 177.604 176.300 -0.018 0.000 1.070 69 D CA -0.659 53.336 54.000 -0.008 0.000 0.839 69 D CB 1.614 42.414 40.800 0.001 0.000 1.079 69 D HN -0.074 nan 8.370 nan 0.000 0.521 70 M N 4.924 124.505 119.600 -0.032 0.000 2.080 70 M HA -0.121 4.360 4.480 0.001 0.000 0.260 70 M C 1.800 178.080 176.300 -0.033 0.000 1.068 70 M CA 2.047 57.320 55.300 -0.045 0.000 1.109 70 M CB -0.579 31.990 32.600 -0.051 0.000 1.342 70 M HN 0.474 nan 8.290 nan 0.000 0.405 71 A N -0.188 122.618 122.820 -0.023 0.000 1.908 71 A HA -0.024 4.297 4.320 0.001 0.000 0.218 71 A C 2.397 179.976 177.584 -0.008 0.000 1.181 71 A CA 2.360 54.388 52.037 -0.016 0.000 0.627 71 A CB -1.509 17.482 19.000 -0.014 0.000 0.818 71 A HN 0.703 nan 8.150 nan 0.000 0.445 72 A N -0.641 122.177 122.820 -0.003 0.000 1.898 72 A HA 0.161 4.482 4.320 0.001 0.000 0.216 72 A C 2.422 180.017 177.584 0.018 0.000 1.181 72 A CA 1.843 53.885 52.037 0.009 0.000 0.620 72 A CB -1.352 17.657 19.000 0.015 0.000 0.819 72 A HN 0.744 nan 8.150 nan 0.000 0.442 73 G N -0.580 108.223 108.800 0.007 0.000 2.422 73 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 73 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 73 G C 1.423 176.342 174.900 0.031 0.000 1.146 73 G CA 0.985 46.090 45.100 0.007 0.000 0.769 73 G HN 0.644 nan 8.290 nan 0.000 0.547 74 E N -0.057 120.148 120.200 0.009 0.000 2.110 74 E HA -0.066 4.285 4.350 0.001 0.000 0.193 74 E C 2.739 179.385 176.600 0.077 0.000 0.988 74 E CA 0.443 56.870 56.400 0.045 0.000 0.804 74 E CB -0.062 29.638 29.700 0.000 0.000 0.745 74 E HN 0.321 nan 8.360 nan 0.000 0.458 75 R N 0.101 120.623 120.500 0.037 0.000 2.092 75 R HA -0.087 4.254 4.340 0.001 0.000 0.231 75 R C 2.333 178.650 176.300 0.027 0.000 1.119 75 R CA 0.835 56.947 56.100 0.020 0.000 0.970 75 R CB -0.072 30.229 30.300 0.001 0.000 0.864 75 R HN 0.057 nan 8.270 nan 0.000 0.440 76 V N 0.273 120.221 119.914 0.057 0.000 2.379 76 V HA -0.206 3.915 4.120 0.001 0.000 0.245 76 V C 1.837 177.990 176.094 0.100 0.000 1.044 76 V CA 1.415 63.751 62.300 0.061 0.000 1.036 76 V CB -0.484 31.398 31.823 0.099 0.000 0.664 76 V HN 0.192 nan 8.190 nan 0.000 0.453 77 F N 1.251 121.186 119.950 -0.025 0.000 2.126 77 F HA -0.162 4.366 4.527 0.001 0.000 0.299 77 F C 2.472 178.235 175.800 -0.062 0.000 1.096 77 F CA 1.757 59.738 58.000 -0.032 0.000 1.255 77 F CB -0.166 38.812 39.000 -0.038 0.000 0.997 77 F HN 0.150 nan 8.300 nan 0.000 0.479 78 E N 0.180 120.379 120.200 -0.001 0.000 2.106 78 E HA -0.148 4.203 4.350 0.001 0.000 0.192 78 E C 2.399 178.901 176.600 -0.162 0.000 0.984 78 E CA 1.124 57.461 56.400 -0.106 0.000 0.806 78 E CB -0.813 28.866 29.700 -0.036 0.000 0.750 78 E HN 0.445 nan 8.360 nan 0.000 0.458 79 A N 0.871 123.615 122.820 -0.127 0.000 2.015 79 A HA -0.090 4.230 4.320 0.001 0.000 0.219 79 A C 2.572 180.013 177.584 -0.238 0.000 1.163 79 A CA 0.992 52.938 52.037 -0.152 0.000 0.646 79 A CB -0.433 18.496 19.000 -0.117 0.000 0.806 79 A HN 0.118 nan 8.150 nan 0.000 0.448 80 V N 0.184 119.925 119.914 -0.288 0.000 2.270 80 V HA -0.254 3.866 4.120 0.001 0.000 0.245 80 V C 2.426 178.024 176.094 -0.826 0.000 1.043 80 V CA 2.329 64.354 62.300 -0.458 0.000 1.014 80 V CB -0.579 31.041 31.823 -0.339 0.000 0.645 80 V HN 0.550 nan 8.190 nan 0.000 0.447 81 K N -0.092 119.896 120.400 -0.687 0.000 2.147 81 K HA -0.186 4.135 4.320 0.001 0.000 0.205 81 K C 2.142 178.550 176.600 -0.319 0.000 1.049 81 K CA 1.293 57.246 56.287 -0.557 0.000 0.936 81 K CB -0.197 32.099 32.500 -0.339 0.000 0.722 81 K HN 0.404 nan 8.250 nan 0.000 0.446 82 K N 0.305 120.551 120.400 -0.257 0.000 2.283 82 K HA -0.112 4.209 4.320 0.001 0.000 0.202 82 K C 2.062 178.609 176.600 -0.089 0.000 1.048 82 K CA 0.762 56.972 56.287 -0.127 0.000 0.948 82 K CB 0.044 32.476 32.500 -0.114 0.000 0.742 82 K HN -0.081 nan 8.250 nan 0.000 0.458 83 R N 0.223 120.612 120.500 -0.186 0.000 2.153 83 R HA 0.025 4.366 4.340 0.001 0.000 0.218 83 R C -0.074 176.331 176.300 0.176 0.000 1.072 83 R CA 0.601 56.662 56.100 -0.066 0.000 0.990 83 R CB -0.061 30.148 30.300 -0.151 0.000 0.889 83 R HN -0.117 nan 8.270 nan 0.000 0.452 84 F N 0.572 120.576 119.950 0.091 0.000 2.490 84 F HA 0.225 4.753 4.527 0.001 0.000 0.336 84 F C 0.214 176.170 175.800 0.260 0.000 1.178 84 F CA -0.555 57.506 58.000 0.103 0.000 1.301 84 F CB 0.118 39.120 39.000 0.003 0.000 1.175 84 F HN -0.006 nan 8.300 nan 0.000 0.593 85 F N -1.222 118.886 119.950 0.263 0.000 2.654 85 F HA 0.609 5.137 4.527 0.001 0.000 0.314 85 F C -0.078 175.857 175.800 0.225 0.000 1.116 85 F CA -0.785 57.328 58.000 0.188 0.000 1.017 85 F CB 0.693 39.779 39.000 0.142 0.000 1.285 85 F HN 0.902 nan 8.300 nan 0.000 0.448 86 G N 3.086 111.979 108.800 0.156 0.000 2.596 86 G HA2 -0.281 3.680 3.960 0.001 0.000 0.295 86 G HA3 -0.281 3.680 3.960 0.001 0.000 0.295 86 G C -1.633 173.190 174.900 -0.129 0.000 1.240 86 G CA 0.104 45.234 45.100 0.051 0.000 0.985 86 G HN 0.829 nan 8.290 nan 0.000 0.555 87 P HA 0.179 nan 4.420 nan 0.000 0.241 87 P C 0.292 177.241 177.300 -0.584 0.000 1.191 87 P CA 0.455 63.307 63.100 -0.413 0.000 0.771 87 P CB -0.010 31.409 31.700 -0.468 0.000 0.929 88 F N 3.344 123.000 119.950 -0.491 0.000 2.515 88 F HA 0.279 4.807 4.527 0.001 0.000 0.353 88 F C 1.476 176.976 175.800 -0.499 0.000 1.213 88 F CA -0.270 57.408 58.000 -0.537 0.000 1.194 88 F CB 0.059 38.556 39.000 -0.839 0.000 1.488 88 F HN -0.029 nan 8.300 nan 0.000 0.619 89 R N 0.381 120.618 120.500 -0.438 0.000 2.733 89 R HA 0.886 5.226 4.340 0.001 0.000 0.272 89 R C -1.838 174.071 176.300 -0.652 0.000 1.029 89 R CA -1.139 54.414 56.100 -0.911 0.000 0.888 89 R CB 1.797 31.393 30.300 -1.173 0.000 1.251 89 R HN 0.163 nan 8.270 nan 0.000 0.464 90 V N -2.253 117.211 119.914 -0.749 0.000 3.181 90 V HA 0.638 4.759 4.120 0.001 0.000 0.308 90 V C -0.261 175.725 176.094 -0.180 0.000 1.214 90 V CA -1.083 61.059 62.300 -0.263 0.000 1.053 90 V CB 1.895 33.700 31.823 -0.030 0.000 1.069 90 V HN 0.844 nan 8.190 nan 0.000 0.441 91 S N 0.764 116.438 115.700 -0.042 0.000 2.585 91 S HA 0.611 5.081 4.470 0.001 0.000 0.273 91 S C 0.024 174.714 174.600 0.150 0.000 1.339 91 S CA 0.193 58.425 58.200 0.053 0.000 1.028 91 S CB 0.415 63.641 63.200 0.044 0.000 0.906 91 S HN 1.546 nan 8.310 nan 0.000 0.528 92 C N 2.248 121.706 119.300 0.264 0.000 3.090 92 C HA 0.887 5.348 4.460 0.001 0.000 0.305 92 C C -0.595 174.669 174.990 0.457 0.000 1.292 92 C CA -1.077 58.143 59.018 0.337 0.000 1.482 92 C CB 0.720 28.670 27.740 0.350 0.000 1.897 92 C HN 0.927 nan 8.230 nan 0.000 0.469 93 M N 2.312 122.141 119.600 0.382 0.000 2.484 93 M HA 0.770 5.250 4.480 0.001 0.000 0.289 93 M C -2.314 173.835 176.300 -0.252 0.000 1.206 93 M CA -0.620 54.784 55.300 0.174 0.000 0.892 93 M CB 2.118 34.777 32.600 0.099 0.000 1.712 93 M HN 0.946 nan 8.290 nan 0.000 0.462 94 L N 3.558 124.397 121.223 -0.641 0.000 2.356 94 L HA 0.627 4.967 4.340 0.001 0.000 0.277 94 L C -1.471 175.042 176.870 -0.595 0.000 0.996 94 L CA 0.484 54.799 54.840 -0.874 0.000 0.822 94 L CB 1.694 42.939 42.059 -1.356 0.000 1.256 94 L HN 0.826 nan 8.230 nan 0.000 0.413 95 D N 2.071 122.109 120.400 -0.604 0.000 3.404 95 D HA 0.179 4.820 4.640 0.001 0.000 0.329 95 D C -0.826 175.357 176.300 -0.196 0.000 1.421 95 D CA -0.085 53.713 54.000 -0.336 0.000 0.742 95 D CB 0.490 41.145 40.800 -0.241 0.000 1.290 95 D HN 0.467 nan 8.370 nan 0.000 0.600 96 S N 1.032 116.610 115.700 -0.203 0.000 2.673 96 S HA -0.059 4.411 4.470 0.001 0.000 0.308 96 S C 1.055 175.617 174.600 -0.064 0.000 1.246 96 S CA 0.300 58.442 58.200 -0.096 0.000 1.077 96 S CB 0.087 63.232 63.200 -0.092 0.000 0.814 96 S HN 0.533 nan 8.310 nan 0.000 0.503 97 N N 1.624 120.309 118.700 -0.025 0.000 2.713 97 N HA -0.217 4.524 4.740 0.001 0.000 0.251 97 N C 0.745 176.191 175.510 -0.107 0.000 1.117 97 N CA 1.724 54.733 53.050 -0.068 0.000 0.770 97 N CB -1.332 37.112 38.487 -0.071 0.000 1.137 97 N HN 1.223 nan 8.380 nan 0.000 0.566 98 G N -2.521 106.241 108.800 -0.063 0.000 2.179 98 G HA2 -0.339 3.622 3.960 0.001 0.000 0.257 98 G HA3 -0.339 3.622 3.960 0.001 0.000 0.257 98 G C 1.006 175.852 174.900 -0.089 0.000 1.010 98 G CA 0.870 45.933 45.100 -0.062 0.000 0.736 98 G HN 0.518 nan 8.290 nan 0.000 0.513 99 S N -0.194 115.438 115.700 -0.112 0.000 2.406 99 S HA -0.069 4.401 4.470 0.001 0.000 0.228 99 S C 2.239 176.756 174.600 -0.137 0.000 1.020 99 S CA 1.181 59.297 58.200 -0.139 0.000 0.965 99 S CB -0.173 62.944 63.200 -0.139 0.000 0.798 99 S HN 0.575 nan 8.310 nan 0.000 0.488 100 N N 1.404 120.033 118.700 -0.118 0.000 2.135 100 N HA -0.070 4.671 4.740 0.001 0.000 0.186 100 N C 2.094 177.572 175.510 -0.054 0.000 1.027 100 N CA 1.892 54.885 53.050 -0.095 0.000 0.849 100 N CB -0.800 37.629 38.487 -0.098 0.000 1.002 100 N HN 0.620 nan 8.380 nan 0.000 0.425 101 T N -2.421 112.104 114.554 -0.049 0.000 2.867 101 T HA -0.027 4.323 4.350 0.001 0.000 0.268 101 T C 1.946 176.675 174.700 0.048 0.000 1.057 101 T CA 1.418 63.523 62.100 0.009 0.000 1.136 101 T CB -0.670 68.204 68.868 0.009 0.000 0.874 101 T HN 0.025 nan 8.240 nan 0.000 0.466 102 T N 2.030 116.592 114.554 0.014 0.000 2.770 102 T HA 0.217 4.568 4.350 0.001 0.000 0.263 102 T C 2.523 177.253 174.700 0.050 0.000 1.039 102 T CA 1.099 63.228 62.100 0.049 0.000 1.142 102 T CB -0.781 68.072 68.868 -0.024 0.000 0.868 102 T HN 0.560 nan 8.240 nan 0.000 0.435 103 A N 1.459 124.211 122.820 -0.113 0.000 1.933 103 A HA 0.138 4.459 4.320 0.001 0.000 0.218 103 A C 2.593 180.182 177.584 0.008 0.000 1.175 103 A CA 1.858 53.815 52.037 -0.134 0.000 0.628 103 A CB -1.036 17.811 19.000 -0.256 0.000 0.814 103 A HN 0.499 nan 8.150 nan 0.000 0.444 104 A N -0.239 122.604 122.820 0.037 0.000 1.930 104 A HA 0.203 4.524 4.320 0.001 0.000 0.217 104 A C 2.485 180.202 177.584 0.221 0.000 1.175 104 A CA 1.952 54.092 52.037 0.172 0.000 0.627 104 A CB -0.922 18.196 19.000 0.197 0.000 0.815 104 A HN 1.000 nan 8.150 nan 0.000 0.443 105 A N -0.419 122.499 122.820 0.164 0.000 1.898 105 A HA 0.161 4.482 4.320 0.001 0.000 0.216 105 A C 2.413 180.076 177.584 0.131 0.000 1.181 105 A CA 1.860 53.983 52.037 0.142 0.000 0.620 105 A CB -1.386 17.698 19.000 0.138 0.000 0.819 105 A HN 0.689 nan 8.150 nan 0.000 0.442 106 G N -0.529 108.400 108.800 0.215 0.000 2.421 106 G HA2 -0.131 3.829 3.960 0.001 0.000 0.216 106 G HA3 -0.131 3.829 3.960 0.001 0.000 0.216 106 G C 1.502 176.494 174.900 0.153 0.000 1.171 106 G CA 1.325 46.535 45.100 0.182 0.000 0.775 106 G HN 0.323 nan 8.290 nan 0.000 0.543 107 V N 1.441 121.479 119.914 0.206 0.000 2.427 107 V HA -0.062 4.058 4.120 0.001 0.000 0.248 107 V C 3.280 179.462 176.094 0.147 0.000 1.051 107 V CA 1.840 64.221 62.300 0.136 0.000 1.048 107 V CB -0.653 31.090 31.823 -0.133 0.000 0.666 107 V HN 0.478 nan 8.190 nan 0.000 0.456 108 A N -0.275 122.689 122.820 0.241 0.000 1.930 108 A HA -0.122 4.198 4.320 0.001 0.000 0.217 108 A C 2.210 179.766 177.584 -0.046 0.000 1.175 108 A CA 1.580 53.699 52.037 0.138 0.000 0.627 108 A CB -0.455 18.581 19.000 0.061 0.000 0.815 108 A HN 0.495 nan 8.150 nan 0.000 0.443 109 L N -0.733 120.403 121.223 -0.145 0.000 2.056 109 L HA -0.137 4.204 4.340 0.001 0.000 0.207 109 L C 2.516 179.032 176.870 -0.589 0.000 1.078 109 L CA 0.917 55.542 54.840 -0.359 0.000 0.749 109 L CB -0.401 41.349 42.059 -0.514 0.000 0.901 109 L HN 0.245 nan 8.230 nan 0.000 0.433 110 V N -0.974 118.601 119.914 -0.566 0.000 2.307 110 V HA -0.221 3.900 4.120 0.001 0.000 0.245 110 V C 2.365 178.279 176.094 -0.300 0.000 1.045 110 V CA 1.358 63.359 62.300 -0.499 0.000 1.024 110 V CB -0.085 31.500 31.823 -0.396 0.000 0.651 110 V HN 0.178 nan 8.190 nan 0.000 0.449 111 V N -0.045 119.747 119.914 -0.204 0.000 2.407 111 V HA -0.280 3.840 4.120 0.001 0.000 0.248 111 V C 2.412 178.455 176.094 -0.084 0.000 1.055 111 V CA 2.272 64.482 62.300 -0.151 0.000 1.049 111 V CB -0.636 31.163 31.823 -0.040 0.000 0.662 111 V HN 0.549 nan 8.190 nan 0.000 0.455 112 K N 0.325 120.683 120.400 -0.071 0.000 2.001 112 K HA -0.135 4.186 4.320 0.001 0.000 0.208 112 K C 2.191 178.803 176.600 0.020 0.000 1.048 112 K CA 1.493 57.768 56.287 -0.021 0.000 0.932 112 K CB -0.329 32.164 32.500 -0.012 0.000 0.715 112 K HN 0.413 nan 8.250 nan 0.000 0.437 113 A N 0.814 123.654 122.820 0.034 0.000 2.070 113 A HA -0.062 4.259 4.320 0.001 0.000 0.220 113 A C 2.086 179.742 177.584 0.121 0.000 1.159 113 A CA 1.671 53.791 52.037 0.139 0.000 0.656 113 A CB -0.513 18.676 19.000 0.315 0.000 0.800 113 A HN 0.468 nan 8.150 nan 0.000 0.453 114 A N -2.093 120.765 122.820 0.063 0.000 2.206 114 A HA 0.401 4.722 4.320 0.001 0.000 0.211 114 A C 1.801 179.454 177.584 0.116 0.000 1.158 114 A CA 1.329 53.441 52.037 0.124 0.000 0.761 114 A CB -0.665 18.338 19.000 0.004 0.000 0.801 114 A HN 1.762 nan 8.150 nan 0.000 0.473 115 G N -3.185 105.660 108.800 0.074 0.000 2.218 115 G HA2 0.202 4.163 3.960 0.001 0.000 0.216 115 G HA3 0.202 4.163 3.960 0.001 0.000 0.216 115 G C 1.349 176.274 174.900 0.042 0.000 0.994 115 G CA 0.698 45.837 45.100 0.065 0.000 0.637 115 G HN 2.010 nan 8.290 nan 0.000 0.505 116 G N -1.614 107.201 108.800 0.026 0.000 2.296 116 G HA2 0.305 4.265 3.960 0.001 0.000 0.188 116 G HA3 0.305 4.265 3.960 0.001 0.000 0.188 116 G C 0.216 175.124 174.900 0.012 0.000 1.000 116 G CA 1.408 46.516 45.100 0.013 0.000 0.672 116 G HN 2.228 nan 8.290 nan 0.000 0.483 117 S N -1.054 114.660 115.700 0.024 0.000 2.556 117 S HA 0.665 5.136 4.470 0.001 0.000 0.271 117 S C 0.310 174.938 174.600 0.047 0.000 1.135 117 S CA 0.591 58.808 58.200 0.029 0.000 0.858 117 S CB 2.002 65.227 63.200 0.041 0.000 1.114 117 S HN 1.658 nan 8.310 nan 0.000 0.468 118 V N 0.994 120.931 119.914 0.038 0.000 3.329 118 V HA 0.531 4.652 4.120 0.001 0.000 0.317 118 V C 0.281 176.446 176.094 0.119 0.000 1.495 118 V CA -0.331 62.034 62.300 0.109 0.000 1.105 118 V CB -0.500 31.265 31.823 -0.097 0.000 0.985 118 V HN 0.790 nan 8.190 nan 0.000 0.475 119 K N 1.462 121.900 120.400 0.063 0.000 2.485 119 K HA 0.378 4.698 4.320 0.001 0.000 0.277 119 K C 1.482 178.099 176.600 0.029 0.000 0.990 119 K CA 1.437 57.748 56.287 0.040 0.000 0.994 119 K CB 0.283 32.799 32.500 0.027 0.000 0.906 119 K HN 0.939 nan 8.250 nan 0.000 0.488 120 G N 2.623 111.430 108.800 0.012 0.000 2.257 120 G HA2 -0.271 3.689 3.960 0.001 0.000 0.267 120 G HA3 -0.271 3.689 3.960 0.001 0.000 0.267 120 G C -0.120 174.744 174.900 -0.059 0.000 0.984 120 G CA 0.521 45.612 45.100 -0.015 0.000 0.626 120 G HN 0.561 nan 8.290 nan 0.000 0.540 121 K N 0.582 120.953 120.400 -0.048 0.000 2.126 121 K HA 0.423 4.744 4.320 0.001 0.000 0.257 121 K C 0.324 176.894 176.600 -0.049 0.000 1.007 121 K CA -0.566 55.611 56.287 -0.183 0.000 0.928 121 K CB 1.272 33.725 32.500 -0.079 0.000 1.013 121 K HN 0.317 nan 8.250 nan 0.000 0.473 122 K N 0.704 121.045 120.400 -0.098 0.000 2.201 122 K HA 0.387 4.707 4.320 0.001 0.000 0.278 122 K C -1.109 175.578 176.600 0.145 0.000 1.027 122 K CA -0.317 55.996 56.287 0.043 0.000 0.909 122 K CB 0.982 33.517 32.500 0.059 0.000 1.062 122 K HN 0.672 nan 8.250 nan 0.000 0.465 123 A N 3.415 126.341 122.820 0.176 0.000 2.371 123 A HA 0.571 4.892 4.320 0.001 0.000 0.311 123 A C -1.392 176.295 177.584 0.172 0.000 1.068 123 A CA -0.741 51.452 52.037 0.260 0.000 0.744 123 A CB 1.643 20.819 19.000 0.293 0.000 1.239 123 A HN 0.453 nan 8.150 nan 0.000 0.435 124 V N 2.661 122.698 119.914 0.206 0.000 2.444 124 V HA 0.424 4.545 4.120 0.001 0.000 0.294 124 V C -0.530 175.670 176.094 0.177 0.000 1.022 124 V CA -0.532 61.856 62.300 0.146 0.000 0.850 124 V CB 1.616 33.511 31.823 0.120 0.000 0.992 124 V HN 0.650 nan 8.190 nan 0.000 0.426 125 V N 6.611 126.587 119.914 0.102 0.000 2.328 125 V HA 0.421 4.542 4.120 0.001 0.000 0.278 125 V C 0.032 176.175 176.094 0.081 0.000 1.021 125 V CA -0.409 61.951 62.300 0.099 0.000 0.838 125 V CB 1.343 33.159 31.823 -0.011 0.000 0.999 125 V HN 0.630 nan 8.190 nan 0.000 0.447 126 L N 3.969 125.255 121.223 0.105 0.000 2.350 126 L HA 0.554 4.894 4.340 0.001 0.000 0.275 126 L C 1.154 178.064 176.870 0.066 0.000 1.099 126 L CA -0.200 54.685 54.840 0.075 0.000 0.808 126 L CB 1.079 43.183 42.059 0.074 0.000 1.149 126 L HN 0.873 nan 8.230 nan 0.000 0.442 127 A N 2.533 125.380 122.820 0.045 0.000 2.745 127 A HA -0.180 4.141 4.320 0.001 0.000 0.296 127 A C 1.231 178.828 177.584 0.023 0.000 1.500 127 A CA 0.737 52.794 52.037 0.033 0.000 0.766 127 A CB -2.032 16.992 19.000 0.040 0.000 1.030 127 A HN 1.092 nan 8.150 nan 0.000 0.489 128 G N -0.678 108.130 108.800 0.014 0.000 3.210 128 G HA2 0.261 4.222 3.960 0.001 0.000 0.220 128 G HA3 0.261 4.222 3.960 0.001 0.000 0.220 128 G C 1.109 175.992 174.900 -0.029 0.000 1.200 128 G CA 1.377 46.470 45.100 -0.012 0.000 0.834 128 G HN 1.402 nan 8.290 nan 0.000 0.524 129 T N -2.514 112.029 114.554 -0.018 0.000 3.100 129 T HA 0.302 4.653 4.350 0.001 0.000 0.253 129 T C 1.349 176.032 174.700 -0.029 0.000 1.118 129 T CA 0.255 62.342 62.100 -0.020 0.000 1.058 129 T CB 0.645 69.507 68.868 -0.010 0.000 0.953 129 T HN 0.176 nan 8.240 nan 0.000 0.515 130 G N 2.157 110.934 108.800 -0.038 0.000 2.547 130 G HA2 0.482 4.442 3.960 0.001 0.000 0.291 130 G HA3 0.482 4.442 3.960 0.001 0.000 0.291 130 G C -1.303 173.553 174.900 -0.074 0.000 1.211 130 G CA -1.529 43.542 45.100 -0.049 0.000 0.950 130 G HN 0.000 nan 8.290 nan 0.000 0.504 131 P HA -0.116 nan 4.420 nan 0.000 0.215 131 P C 1.923 179.131 177.300 -0.153 0.000 1.153 131 P CA 0.872 63.913 63.100 -0.097 0.000 0.853 131 P CB 0.106 31.753 31.700 -0.088 0.000 0.788 132 V N 0.472 120.264 119.914 -0.203 0.000 2.358 132 V HA -0.113 4.008 4.120 0.001 0.000 0.246 132 V C 2.902 178.790 176.094 -0.344 0.000 1.047 132 V CA 2.367 64.461 62.300 -0.343 0.000 1.035 132 V CB -1.822 29.710 31.823 -0.485 0.000 0.658 132 V HN 0.178 nan 8.190 nan 0.000 0.452 133 G N -0.611 108.055 108.800 -0.224 0.000 2.402 133 G HA2 -0.235 3.726 3.960 0.001 0.000 0.216 133 G HA3 -0.235 3.726 3.960 0.001 0.000 0.216 133 G C 1.616 176.412 174.900 -0.172 0.000 1.162 133 G CA 0.984 45.987 45.100 -0.161 0.000 0.777 133 G HN 0.420 nan 8.290 nan 0.000 0.539 134 M N -0.161 119.355 119.600 -0.140 0.000 2.099 134 M HA 0.020 4.501 4.480 0.001 0.000 0.262 134 M C 2.750 178.940 176.300 -0.183 0.000 1.067 134 M CA 0.998 56.227 55.300 -0.119 0.000 1.124 134 M CB -0.239 32.327 32.600 -0.056 0.000 1.353 134 M HN -0.003 nan 8.290 nan 0.000 0.410 135 R N 0.125 120.500 120.500 -0.207 0.000 2.096 135 R HA -0.009 4.332 4.340 0.001 0.000 0.235 135 R C 2.304 178.370 176.300 -0.391 0.000 1.127 135 R CA 1.189 57.111 56.100 -0.297 0.000 0.968 135 R CB -1.088 29.072 30.300 -0.233 0.000 0.861 135 R HN 0.338 nan 8.270 nan 0.000 0.440 136 S N 0.869 116.353 115.700 -0.360 0.000 2.355 136 S HA -0.088 4.383 4.470 0.001 0.000 0.222 136 S C 2.039 176.361 174.600 -0.465 0.000 1.031 136 S CA 1.191 59.132 58.200 -0.430 0.000 0.993 136 S CB -0.196 62.752 63.200 -0.421 0.000 0.859 136 S HN 0.468 nan 8.310 nan 0.000 0.453 137 A N 1.671 124.276 122.820 -0.360 0.000 1.908 137 A HA 0.007 4.328 4.320 0.001 0.000 0.218 137 A C 2.349 179.747 177.584 -0.311 0.000 1.181 137 A CA 1.865 53.729 52.037 -0.288 0.000 0.627 137 A CB -1.133 17.758 19.000 -0.182 0.000 0.818 137 A HN 0.522 nan 8.150 nan 0.000 0.445 138 A N -0.312 122.268 122.820 -0.400 0.000 1.877 138 A HA -0.045 4.276 4.320 0.001 0.000 0.216 138 A C 2.174 179.414 177.584 -0.573 0.000 1.186 138 A CA 1.560 53.258 52.037 -0.564 0.000 0.620 138 A CB -0.594 17.708 19.000 -1.164 0.000 0.822 138 A HN 0.484 nan 8.150 nan 0.000 0.443 139 L N -0.851 120.003 121.223 -0.616 0.000 2.109 139 L HA -0.106 4.235 4.340 0.001 0.000 0.207 139 L C 2.532 179.108 176.870 -0.490 0.000 1.086 139 L CA 0.680 55.126 54.840 -0.657 0.000 0.760 139 L CB -0.518 40.988 42.059 -0.922 0.000 0.910 139 L HN 0.350 nan 8.230 nan 0.000 0.437 140 L N -0.163 120.814 121.223 -0.410 0.000 2.017 140 L HA -0.179 4.162 4.340 0.001 0.000 0.208 140 L C 2.917 179.681 176.870 -0.177 0.000 1.073 140 L CA 1.230 55.907 54.840 -0.271 0.000 0.745 140 L CB -0.694 41.205 42.059 -0.268 0.000 0.894 140 L HN 0.227 nan 8.230 nan 0.000 0.432 141 A N 0.235 122.947 122.820 -0.180 0.000 1.940 141 A HA -0.153 4.167 4.320 0.001 0.000 0.219 141 A C 2.357 179.887 177.584 -0.089 0.000 1.176 141 A CA 1.757 53.729 52.037 -0.109 0.000 0.631 141 A CB -1.270 17.669 19.000 -0.100 0.000 0.814 141 A HN 0.465 nan 8.150 nan 0.000 0.446 142 G N -0.970 107.752 108.800 -0.131 0.000 2.471 142 G HA2 -0.128 3.833 3.960 0.001 0.000 0.219 142 G HA3 -0.128 3.833 3.960 0.001 0.000 0.219 142 G C 1.240 176.116 174.900 -0.041 0.000 1.125 142 G CA 0.750 45.803 45.100 -0.078 0.000 0.775 142 G HN 0.524 nan 8.290 nan 0.000 0.548 143 E N 0.007 120.170 120.200 -0.060 0.000 2.489 143 E HA 0.147 4.498 4.350 0.001 0.000 0.193 143 E C 1.880 178.476 176.600 -0.007 0.000 1.057 143 E CA 0.561 56.952 56.400 -0.015 0.000 0.866 143 E CB 0.239 29.925 29.700 -0.023 0.000 0.916 143 E HN 0.448 nan 8.360 nan 0.000 0.500 144 G N 1.052 109.844 108.800 -0.014 0.000 2.195 144 G HA2 -0.275 3.686 3.960 0.001 0.000 0.224 144 G HA3 -0.275 3.686 3.960 0.001 0.000 0.224 144 G C 0.560 175.464 174.900 0.006 0.000 0.990 144 G CA 0.070 45.170 45.100 -0.000 0.000 0.639 144 G HN 0.488 nan 8.290 nan 0.000 0.514 145 A N 0.252 123.077 122.820 0.008 0.000 2.425 145 A HA 0.573 4.893 4.320 0.001 0.000 0.242 145 A C 0.398 177.995 177.584 0.021 0.000 1.077 145 A CA 0.288 52.348 52.037 0.039 0.000 0.781 145 A CB 0.232 19.278 19.000 0.076 0.000 1.020 145 A HN 0.461 nan 8.150 nan 0.000 0.494 146 E N 0.805 121.024 120.200 0.031 0.000 2.105 146 E HA 0.375 4.726 4.350 0.001 0.000 0.285 146 E C -0.976 175.642 176.600 0.031 0.000 1.055 146 E CA -0.252 56.160 56.400 0.020 0.000 0.843 146 E CB 0.946 30.655 29.700 0.016 0.000 1.067 146 E HN 0.381 nan 8.360 nan 0.000 0.398 147 V N 3.766 123.686 119.914 0.010 0.000 2.483 147 V HA 0.297 4.417 4.120 0.001 0.000 0.295 147 V C -0.021 176.077 176.094 0.006 0.000 1.035 147 V CA -0.857 61.446 62.300 0.005 0.000 0.896 147 V CB 1.780 33.578 31.823 -0.040 0.000 0.986 147 V HN 0.346 nan 8.190 nan 0.000 0.447 148 V N 5.805 125.730 119.914 0.019 0.000 2.407 148 V HA 0.412 4.533 4.120 0.001 0.000 0.291 148 V C -0.327 175.775 176.094 0.014 0.000 1.018 148 V CA -0.402 61.910 62.300 0.019 0.000 0.842 148 V CB 1.666 33.509 31.823 0.032 0.000 0.996 148 V HN 0.740 nan 8.190 nan 0.000 0.426 149 L N 5.584 126.808 121.223 0.002 0.000 2.257 149 L HA 0.544 4.885 4.340 0.001 0.000 0.290 149 L C -0.362 176.513 176.870 0.008 0.000 1.044 149 L CA 0.039 54.877 54.840 -0.003 0.000 0.810 149 L CB 0.459 42.507 42.059 -0.019 0.000 1.193 149 L HN 0.722 nan 8.230 nan 0.000 0.425 150 C N 3.381 122.691 119.300 0.017 0.000 2.399 150 C HA 0.986 5.446 4.460 0.001 0.000 0.348 150 C C 0.649 175.649 174.990 0.018 0.000 1.183 150 C CA -0.482 58.548 59.018 0.021 0.000 2.023 150 C CB 0.834 28.592 27.740 0.031 0.000 2.361 150 C HN 0.986 nan 8.230 nan 0.000 0.521 151 G N 0.549 109.359 108.800 0.017 0.000 2.576 151 G HA2 0.449 4.410 3.960 0.001 0.000 0.290 151 G HA3 0.449 4.410 3.960 0.001 0.000 0.290 151 G C -0.172 174.737 174.900 0.015 0.000 1.442 151 G CA -0.702 44.407 45.100 0.015 0.000 0.792 151 G HN 0.662 nan 8.290 nan 0.000 0.491 152 R N -0.531 119.978 120.500 0.014 0.000 2.105 152 R HA -0.001 4.340 4.340 0.001 0.000 0.239 152 R C 0.616 176.923 176.300 0.011 0.000 1.135 152 R CA 1.012 57.120 56.100 0.013 0.000 0.967 152 R CB -0.015 30.293 30.300 0.013 0.000 0.861 152 R HN 0.234 nan 8.270 nan 0.000 0.442 153 K N 0.785 121.190 120.400 0.009 0.000 2.323 153 K HA 0.088 4.409 4.320 0.001 0.000 0.259 153 K C 0.223 176.827 176.600 0.006 0.000 0.947 153 K CA -0.387 55.904 56.287 0.007 0.000 0.819 153 K CB 2.058 34.562 32.500 0.006 0.000 1.109 153 K HN -0.124 nan 8.250 nan 0.000 0.429 154 L N 3.789 125.016 121.223 0.007 0.000 2.081 154 L HA -0.255 4.085 4.340 0.001 0.000 0.212 154 L C 1.524 178.397 176.870 0.004 0.000 1.080 154 L CA 2.293 57.136 54.840 0.006 0.000 0.754 154 L CB -0.378 41.685 42.059 0.006 0.000 0.893 154 L HN 0.777 nan 8.230 nan 0.000 0.433 155 D N -0.839 119.563 120.400 0.003 0.000 2.097 155 D HA -0.287 4.354 4.640 0.001 0.000 0.195 155 D C 2.065 178.365 176.300 0.001 0.000 0.989 155 D CA 1.771 55.772 54.000 0.002 0.000 0.827 155 D CB -0.596 40.204 40.800 0.001 0.000 0.966 155 D HN 0.446 nan 8.370 nan 0.000 0.456 156 K N 0.556 120.957 120.400 0.001 0.000 2.097 156 K HA -0.010 4.310 4.320 0.001 0.000 0.205 156 K C 2.144 178.743 176.600 -0.001 0.000 1.050 156 K CA 1.147 57.434 56.287 -0.000 0.000 0.938 156 K CB -0.213 32.288 32.500 0.000 0.000 0.718 156 K HN 0.146 nan 8.250 nan 0.000 0.442 157 A N 0.791 123.612 122.820 0.001 0.000 1.898 157 A HA -0.207 4.114 4.320 0.001 0.000 0.216 157 A C 2.065 179.649 177.584 -0.000 0.000 1.181 157 A CA 1.648 53.685 52.037 0.001 0.000 0.620 157 A CB -0.577 18.425 19.000 0.004 0.000 0.819 157 A HN 0.435 nan 8.150 nan 0.000 0.442 158 Q N -0.239 119.562 119.800 0.001 0.000 2.123 158 Q HA 0.064 4.404 4.340 0.001 0.000 0.199 158 Q C 1.994 177.993 176.000 -0.000 0.000 0.966 158 Q CA 1.810 57.614 55.803 0.001 0.000 0.845 158 Q CB -0.559 28.180 28.738 0.001 0.000 0.907 158 Q HN 0.545 nan 8.270 nan 0.000 0.439 159 A N 0.273 123.092 122.820 -0.001 0.000 1.902 159 A HA -0.057 4.263 4.320 0.001 0.000 0.217 159 A C 2.278 179.861 177.584 -0.002 0.000 1.181 159 A CA 1.796 53.832 52.037 -0.002 0.000 0.623 159 A CB -1.146 17.852 19.000 -0.004 0.000 0.818 159 A HN 0.504 nan 8.150 nan 0.000 0.443 160 A N -0.140 122.678 122.820 -0.003 0.000 1.902 160 A HA 0.159 4.480 4.320 0.001 0.000 0.217 160 A C 2.509 180.094 177.584 0.001 0.000 1.181 160 A CA 2.119 54.154 52.037 -0.004 0.000 0.623 160 A CB -1.014 17.980 19.000 -0.010 0.000 0.818 160 A HN 1.053 nan 8.150 nan 0.000 0.443 161 A N -0.072 122.748 122.820 -0.001 0.000 1.898 161 A HA -0.164 4.156 4.320 0.001 0.000 0.216 161 A C 1.772 179.362 177.584 0.011 0.000 1.181 161 A CA 1.824 53.862 52.037 0.002 0.000 0.620 161 A CB -0.562 18.438 19.000 -0.001 0.000 0.819 161 A HN 0.460 nan 8.150 nan 0.000 0.442 162 D N -0.498 119.905 120.400 0.006 0.000 2.117 162 D HA -0.120 4.521 4.640 0.001 0.000 0.197 162 D C 2.269 178.573 176.300 0.007 0.000 0.987 162 D CA 1.603 55.606 54.000 0.005 0.000 0.829 162 D CB -0.398 40.402 40.800 -0.001 0.000 0.961 162 D HN 0.409 nan 8.370 nan 0.000 0.460 163 S N -0.138 115.566 115.700 0.007 0.000 2.356 163 S HA -0.125 4.346 4.470 0.001 0.000 0.223 163 S C 2.186 176.805 174.600 0.032 0.000 1.032 163 S CA 1.061 59.265 58.200 0.006 0.000 1.005 163 S CB -0.326 62.877 63.200 0.005 0.000 0.867 163 S HN 0.038 nan 8.310 nan 0.000 0.449 164 V N 2.993 122.950 119.914 0.072 0.000 2.287 164 V HA -0.169 3.952 4.120 0.001 0.000 0.248 164 V C 2.444 178.646 176.094 0.179 0.000 1.053 164 V CA 2.053 64.459 62.300 0.177 0.000 1.027 164 V CB -0.959 30.925 31.823 0.101 0.000 0.646 164 V HN 0.503 nan 8.190 nan 0.000 0.447 165 N N 0.161 118.910 118.700 0.082 0.000 2.069 165 N HA -0.198 4.542 4.740 0.001 0.000 0.191 165 N C 1.864 177.396 175.510 0.036 0.000 1.031 165 N CA 1.632 54.719 53.050 0.061 0.000 0.852 165 N CB -0.344 38.160 38.487 0.028 0.000 1.018 165 N HN 0.508 nan 8.380 nan 0.000 0.423 166 K N 0.747 121.148 120.400 0.002 0.000 2.025 166 K HA -0.107 4.214 4.320 0.001 0.000 0.207 166 K C 2.118 178.663 176.600 -0.091 0.000 1.049 166 K CA 0.991 57.257 56.287 -0.035 0.000 0.933 166 K CB 0.076 32.552 32.500 -0.039 0.000 0.714 166 K HN -0.089 nan 8.250 nan 0.000 0.438 167 R N 0.016 120.420 120.500 -0.160 0.000 2.075 167 R HA -0.081 4.259 4.340 0.001 0.000 0.232 167 R C 1.302 177.251 176.300 -0.584 0.000 1.126 167 R CA 1.750 57.598 56.100 -0.420 0.000 0.963 167 R CB -0.314 29.609 30.300 -0.629 0.000 0.858 167 R HN 0.224 nan 8.270 nan 0.000 0.435 168 F N 0.605 120.535 119.950 -0.033 0.000 2.678 168 F HA 0.368 4.896 4.527 0.001 0.000 0.305 168 F C -0.061 175.721 175.800 -0.029 0.000 1.090 168 F CA -0.448 57.531 58.000 -0.035 0.000 1.272 168 F CB 0.320 39.289 39.000 -0.052 0.000 1.060 168 F HN -0.155 nan 8.300 nan 0.000 0.576 169 K N 1.241 121.691 120.400 0.084 0.000 3.653 169 K HA -0.126 4.195 4.320 0.001 0.000 0.275 169 K C -0.598 176.038 176.600 0.061 0.000 0.962 169 K CA 0.497 56.814 56.287 0.051 0.000 0.773 169 K CB -1.961 30.557 32.500 0.030 0.000 1.463 169 K HN 0.284 nan 8.250 nan 0.000 0.450 170 V N -2.846 117.106 119.914 0.063 0.000 3.105 170 V HA 0.639 4.759 4.120 0.001 0.000 0.311 170 V C -0.613 175.495 176.094 0.024 0.000 1.287 170 V CA -1.100 61.223 62.300 0.038 0.000 1.066 170 V CB 2.296 34.137 31.823 0.030 0.000 1.105 170 V HN 0.264 nan 8.190 nan 0.000 0.462 171 N N -0.046 118.660 118.700 0.010 0.000 2.762 171 N HA 0.535 5.275 4.740 0.001 0.000 0.252 171 N C -1.191 174.319 175.510 0.000 0.000 1.269 171 N CA -0.124 52.930 53.050 0.007 0.000 0.799 171 N CB 1.095 39.586 38.487 0.006 0.000 1.173 171 N HN 0.702 nan 8.380 nan 0.000 0.516 172 V N 1.484 121.397 119.914 -0.002 0.000 2.686 172 V HA 0.523 4.644 4.120 0.001 0.000 0.295 172 V C 0.785 176.877 176.094 -0.003 0.000 1.057 172 V CA -0.356 61.938 62.300 -0.010 0.000 1.012 172 V CB 1.485 33.295 31.823 -0.021 0.000 1.006 172 V HN 0.700 nan 8.190 nan 0.000 0.477 173 T N 1.675 116.228 114.554 -0.001 0.000 2.942 173 T HA 0.888 5.239 4.350 0.001 0.000 0.289 173 T C -0.337 174.365 174.700 0.003 0.000 1.044 173 T CA -0.327 61.775 62.100 0.003 0.000 1.023 173 T CB 2.028 70.900 68.868 0.006 0.000 1.123 173 T HN 0.993 nan 8.240 nan 0.000 0.512 174 A N 0.562 123.384 122.820 0.005 0.000 2.344 174 A HA 1.041 5.362 4.320 0.001 0.000 0.307 174 A C -0.323 177.267 177.584 0.010 0.000 1.151 174 A CA -0.728 51.313 52.037 0.006 0.000 0.842 174 A CB 1.096 20.098 19.000 0.004 0.000 1.350 174 A HN 1.897 nan 8.150 nan 0.000 0.459 175 A N -0.129 122.698 122.820 0.012 0.000 2.577 175 A HA 0.611 4.932 4.320 0.001 0.000 0.297 175 A C -0.927 176.666 177.584 0.015 0.000 1.060 175 A CA -0.323 51.723 52.037 0.014 0.000 0.697 175 A CB 0.888 19.899 19.000 0.019 0.000 1.281 175 A HN 0.910 nan 8.150 nan 0.000 0.402 176 E N 0.887 121.095 120.200 0.014 0.000 2.249 176 E HA 0.579 4.930 4.350 0.001 0.000 0.280 176 E C -0.456 176.154 176.600 0.017 0.000 1.016 176 E CA -0.042 56.366 56.400 0.014 0.000 0.830 176 E CB 0.828 30.534 29.700 0.011 0.000 1.081 176 E HN 0.738 nan 8.360 nan 0.000 0.395 177 T N 1.489 116.054 114.554 0.018 0.000 3.103 177 T HA 0.503 4.853 4.350 0.001 0.000 0.352 177 T C 0.330 175.042 174.700 0.020 0.000 1.048 177 T CA -0.340 61.773 62.100 0.021 0.000 1.175 177 T CB 1.209 70.093 68.868 0.027 0.000 1.029 177 T HN 0.378 nan 8.240 nan 0.000 0.498 178 A N 2.783 125.613 122.820 0.017 0.000 2.067 178 A HA 0.333 4.653 4.320 0.001 0.000 0.217 178 A C 0.875 178.470 177.584 0.017 0.000 1.156 178 A CA 0.945 52.992 52.037 0.016 0.000 0.683 178 A CB -0.357 18.651 19.000 0.013 0.000 0.808 178 A HN 0.894 nan 8.150 nan 0.000 0.455 179 D N -2.673 117.738 120.400 0.019 0.000 2.636 179 D HA 0.243 4.883 4.640 0.001 0.000 0.275 179 D C -0.279 176.035 176.300 0.024 0.000 1.130 179 D CA -0.284 53.728 54.000 0.020 0.000 1.031 179 D CB -0.010 40.800 40.800 0.017 0.000 1.451 179 D HN -0.011 nan 8.370 nan 0.000 0.505 180 D N 0.047 120.462 120.400 0.025 0.000 2.117 180 D HA -0.161 4.480 4.640 0.001 0.000 0.197 180 D C 1.858 178.175 176.300 0.029 0.000 0.987 180 D CA 1.659 55.677 54.000 0.030 0.000 0.829 180 D CB -0.406 40.411 40.800 0.028 0.000 0.961 180 D HN 0.481 nan 8.370 nan 0.000 0.460 181 A N 1.890 124.724 122.820 0.023 0.000 1.865 181 A HA -0.228 4.093 4.320 0.001 0.000 0.217 181 A C 2.519 180.116 177.584 0.022 0.000 1.191 181 A CA 2.920 54.969 52.037 0.020 0.000 0.623 181 A CB -0.862 18.147 19.000 0.015 0.000 0.826 181 A HN 0.362 nan 8.150 nan 0.000 0.444 182 S N -0.091 115.622 115.700 0.022 0.000 2.382 182 S HA -0.202 4.269 4.470 0.001 0.000 0.228 182 S C 1.965 176.582 174.600 0.029 0.000 1.027 182 S CA 1.251 59.465 58.200 0.023 0.000 0.991 182 S CB -0.544 62.669 63.200 0.021 0.000 0.823 182 S HN 0.598 nan 8.310 nan 0.000 0.469 183 R N 1.429 121.949 120.500 0.033 0.000 2.120 183 R HA 0.057 4.397 4.340 0.001 0.000 0.234 183 R C 2.655 178.984 176.300 0.048 0.000 1.123 183 R CA 1.199 57.324 56.100 0.042 0.000 0.975 183 R CB -0.708 29.619 30.300 0.045 0.000 0.866 183 R HN 0.608 nan 8.270 nan 0.000 0.446 184 A N 1.080 123.927 122.820 0.044 0.000 1.929 184 A HA -0.120 4.201 4.320 0.001 0.000 0.216 184 A C 1.898 179.506 177.584 0.039 0.000 1.176 184 A CA 0.987 53.051 52.037 0.046 0.000 0.628 184 A CB -0.087 18.934 19.000 0.034 0.000 0.816 184 A HN 0.125 nan 8.150 nan 0.000 0.444 185 E N 0.061 120.280 120.200 0.032 0.000 2.047 185 E HA -0.101 4.250 4.350 0.001 0.000 0.191 185 E C 2.359 178.979 176.600 0.032 0.000 0.987 185 E CA 1.186 57.602 56.400 0.027 0.000 0.799 185 E CB -0.578 29.135 29.700 0.022 0.000 0.752 185 E HN 0.538 nan 8.360 nan 0.000 0.449 186 A N 1.010 123.851 122.820 0.036 0.000 1.978 186 A HA -0.135 4.186 4.320 0.001 0.000 0.220 186 A C 2.486 180.099 177.584 0.049 0.000 1.170 186 A CA 1.227 53.288 52.037 0.040 0.000 0.636 186 A CB -0.497 18.528 19.000 0.042 0.000 0.810 186 A HN 0.133 nan 8.150 nan 0.000 0.448 187 V N 0.173 120.120 119.914 0.054 0.000 3.041 187 V HA -0.083 4.037 4.120 0.001 0.000 0.260 187 V C 0.845 176.969 176.094 0.050 0.000 1.105 187 V CA 0.861 63.199 62.300 0.063 0.000 1.125 187 V CB -0.600 31.270 31.823 0.078 0.000 0.730 187 V HN 0.443 nan 8.190 nan 0.000 0.479 188 K N 0.532 120.955 120.400 0.038 0.000 2.416 188 K HA 0.366 4.687 4.320 0.001 0.000 0.283 188 K C 1.193 177.809 176.600 0.026 0.000 1.037 188 K CA 0.778 57.080 56.287 0.025 0.000 0.995 188 K CB 0.454 32.966 32.500 0.019 0.000 0.938 188 K HN 0.350 nan 8.250 nan 0.000 0.475 189 G N 1.386 110.194 108.800 0.014 0.000 2.195 189 G HA2 -0.285 3.676 3.960 0.001 0.000 0.246 189 G HA3 -0.285 3.676 3.960 0.001 0.000 0.246 189 G C 0.187 175.133 174.900 0.077 0.000 0.984 189 G CA -0.012 45.107 45.100 0.031 0.000 0.633 189 G HN 0.816 nan 8.290 nan 0.000 0.525 190 A N -0.312 122.543 122.820 0.057 0.000 2.322 190 A HA 0.739 5.059 4.320 0.001 0.000 0.269 190 A C 0.806 178.390 177.584 0.000 0.000 1.094 190 A CA 0.409 52.502 52.037 0.092 0.000 0.807 190 A CB 0.327 19.375 19.000 0.080 0.000 1.047 190 A HN 0.465 nan 8.150 nan 0.000 0.487 191 H N 0.170 119.069 119.070 -0.284 0.000 2.639 191 H HA 0.213 4.769 4.556 0.001 0.000 0.267 191 H C -0.870 173.943 175.328 -0.859 0.000 0.958 191 H CA 0.570 56.236 56.048 -0.636 0.000 1.221 191 H CB 0.520 29.711 29.762 -0.952 0.000 1.446 191 H HN 0.611 nan 8.280 nan 0.000 0.512 192 F N 0.799 120.854 119.950 0.176 0.000 2.561 192 F HA 0.436 4.963 4.527 0.001 0.000 0.313 192 F C -0.653 175.211 175.800 0.106 0.000 1.126 192 F CA -1.085 56.974 58.000 0.099 0.000 0.918 192 F CB 2.303 41.400 39.000 0.161 0.000 1.199 192 F HN -0.343 nan 8.300 nan 0.000 0.444 193 V N 3.656 123.655 119.914 0.141 0.000 2.525 193 V HA 0.458 4.579 4.120 0.001 0.000 0.299 193 V C -1.020 175.057 176.094 -0.029 0.000 1.034 193 V CA -0.833 61.533 62.300 0.110 0.000 0.863 193 V CB 1.687 33.525 31.823 0.025 0.000 0.999 193 V HN 0.503 nan 8.190 nan 0.000 0.423 194 F N 2.107 122.063 119.950 0.010 0.000 2.469 194 F HA 0.661 5.189 4.527 0.001 0.000 0.332 194 F C 0.648 176.455 175.800 0.013 0.000 1.103 194 F CA -0.717 57.274 58.000 -0.014 0.000 0.979 194 F CB 2.315 41.347 39.000 0.053 0.000 1.137 194 F HN 0.467 nan 8.300 nan 0.000 0.463 195 T N -0.320 114.334 114.554 0.167 0.000 2.788 195 T HA 0.684 5.035 4.350 0.001 0.000 0.296 195 T C -0.039 174.803 174.700 0.236 0.000 1.009 195 T CA -0.743 61.437 62.100 0.134 0.000 0.949 195 T CB 1.315 70.205 68.868 0.037 0.000 0.946 195 T HN 0.751 nan 8.240 nan 0.000 0.453 196 A N 2.841 125.801 122.820 0.234 0.000 2.965 196 A HA 0.731 5.052 4.320 0.001 0.000 0.304 196 A C 1.012 178.658 177.584 0.105 0.000 1.214 196 A CA -0.598 51.579 52.037 0.233 0.000 0.977 196 A CB -0.475 18.604 19.000 0.131 0.000 1.127 196 A HN 1.065 nan 8.150 nan 0.000 0.572 197 G N -0.330 108.529 108.800 0.097 0.000 2.572 197 G HA2 0.520 4.481 3.960 0.001 0.000 0.261 197 G HA3 0.520 4.481 3.960 0.001 0.000 0.261 197 G C 0.555 175.483 174.900 0.046 0.000 1.197 197 G CA 0.132 45.267 45.100 0.058 0.000 0.870 197 G HN 0.925 nan 8.290 nan 0.000 0.548 198 A N 0.168 123.005 122.820 0.029 0.000 2.475 198 A HA 0.305 4.626 4.320 0.001 0.000 0.239 198 A C 0.810 178.411 177.584 0.028 0.000 1.087 198 A CA -0.318 51.731 52.037 0.021 0.000 0.779 198 A CB 0.062 19.071 19.000 0.015 0.000 1.036 198 A HN 0.951 nan 8.150 nan 0.000 0.506 199 I N 0.667 121.252 120.570 0.024 0.000 2.683 199 I HA 0.332 4.503 4.170 0.001 0.000 0.286 199 I C 1.260 177.393 176.117 0.027 0.000 1.175 199 I CA 1.637 62.954 61.300 0.028 0.000 1.429 199 I CB 0.076 38.090 38.000 0.023 0.000 1.371 199 I HN 1.308 nan 8.210 nan 0.000 0.569 200 G N 5.823 114.640 108.800 0.030 0.000 2.182 200 G HA2 -0.192 3.769 3.960 0.001 0.000 0.248 200 G HA3 -0.192 3.769 3.960 0.001 0.000 0.248 200 G C -0.739 174.177 174.900 0.026 0.000 1.042 200 G CA -0.164 44.952 45.100 0.027 0.000 0.775 200 G HN 0.450 nan 8.290 nan 0.000 0.501 201 L N -0.422 120.818 121.223 0.028 0.000 2.388 201 L HA 0.709 5.049 4.340 0.001 0.000 0.264 201 L C 0.055 176.943 176.870 0.030 0.000 0.998 201 L CA -1.555 53.301 54.840 0.028 0.000 0.817 201 L CB 1.960 44.035 42.059 0.027 0.000 1.338 201 L HN 0.361 nan 8.230 nan 0.000 0.414 202 E N 1.644 121.862 120.200 0.030 0.000 2.204 202 E HA 0.525 4.876 4.350 0.001 0.000 0.276 202 E C -0.353 176.269 176.600 0.036 0.000 0.974 202 E CA -0.285 56.134 56.400 0.032 0.000 0.815 202 E CB 1.110 30.830 29.700 0.035 0.000 1.119 202 E HN 0.625 nan 8.360 nan 0.000 0.393 203 L N 3.358 124.605 121.223 0.039 0.000 2.854 203 L HA 0.291 4.632 4.340 0.001 0.000 0.249 203 L C -0.301 176.603 176.870 0.056 0.000 1.091 203 L CA -0.061 54.805 54.840 0.044 0.000 0.935 203 L CB 0.830 42.915 42.059 0.043 0.000 1.367 203 L HN 0.408 nan 8.230 nan 0.000 0.524 204 L N 1.445 122.708 121.223 0.068 0.000 2.529 204 L HA 0.540 4.881 4.340 0.001 0.000 0.260 204 L C -2.652 174.335 176.870 0.195 0.000 0.997 204 L CA -1.451 53.459 54.840 0.118 0.000 0.885 204 L CB 1.272 43.392 42.059 0.101 0.000 1.185 204 L HN -0.259 nan 8.230 nan 0.000 0.442 205 P HA 0.060 nan 4.420 nan 0.000 0.271 205 P C 0.341 177.753 177.300 0.187 0.000 1.233 205 P CA -0.032 63.154 63.100 0.144 0.000 0.789 205 P CB 0.599 32.337 31.700 0.062 0.000 0.951 206 Q N 1.429 121.273 119.800 0.073 0.000 2.152 206 Q HA -0.274 4.066 4.340 0.001 0.000 0.206 206 Q C 1.760 177.385 176.000 -0.625 0.000 0.985 206 Q CA 2.236 57.858 55.803 -0.302 0.000 0.863 206 Q CB -0.608 28.002 28.738 -0.213 0.000 0.904 206 Q HN 0.517 nan 8.270 nan 0.000 0.422 207 A N 0.873 123.523 122.820 -0.283 0.000 1.845 207 A HA -0.144 4.177 4.320 0.001 0.000 0.215 207 A C 2.368 179.831 177.584 -0.202 0.000 1.195 207 A CA 1.820 53.715 52.037 -0.237 0.000 0.616 207 A CB -1.328 17.601 19.000 -0.119 0.000 0.832 207 A HN 0.589 nan 8.150 nan 0.000 0.443 208 A N -0.725 122.051 122.820 -0.073 0.000 2.054 208 A HA -0.217 4.104 4.320 0.001 0.000 0.223 208 A C 1.987 179.633 177.584 0.103 0.000 1.169 208 A CA 1.905 53.961 52.037 0.033 0.000 0.655 208 A CB -0.894 18.168 19.000 0.104 0.000 0.812 208 A HN 1.116 nan 8.150 nan 0.000 0.462 209 W N -2.721 118.560 121.300 -0.032 0.000 2.904 209 W HA 0.250 4.911 4.660 0.001 0.000 0.265 209 W C 1.469 177.965 176.519 -0.039 0.000 1.138 209 W CA 0.500 57.822 57.345 -0.038 0.000 1.455 209 W CB -0.374 29.057 29.460 -0.048 0.000 0.924 209 W HN 0.373 nan 8.180 nan 0.000 0.619 210 Q N 1.557 121.008 119.800 -0.581 0.000 2.167 210 Q HA -0.086 4.255 4.340 0.001 0.000 0.202 210 Q C 1.057 176.927 176.000 -0.218 0.000 0.970 210 Q CA 1.419 56.901 55.803 -0.535 0.000 0.855 210 Q CB -0.054 28.216 28.738 -0.779 0.000 0.911 210 Q HN 0.085 nan 8.270 nan 0.000 0.438 211 N N 0.858 119.458 118.700 -0.168 0.000 2.295 211 N HA 0.007 4.748 4.740 0.001 0.000 0.221 211 N C -0.832 174.646 175.510 -0.053 0.000 1.129 211 N CA 0.207 53.198 53.050 -0.098 0.000 0.836 211 N CB 0.740 39.171 38.487 -0.093 0.000 1.040 211 N HN 0.106 nan 8.380 nan 0.000 0.494 212 E N 0.415 120.597 120.200 -0.030 0.000 2.173 212 E HA 0.196 4.547 4.350 0.001 0.000 0.249 212 E C 0.895 177.475 176.600 -0.034 0.000 0.923 212 E CA -0.298 56.092 56.400 -0.018 0.000 0.754 212 E CB 0.484 30.191 29.700 0.012 0.000 1.177 212 E HN -0.026 nan 8.360 nan 0.000 0.430 213 S N 2.800 118.472 115.700 -0.047 0.000 2.399 213 S HA -0.312 4.158 4.470 0.001 0.000 0.235 213 S C 1.810 176.341 174.600 -0.115 0.000 1.063 213 S CA 2.528 60.690 58.200 -0.062 0.000 1.070 213 S CB -0.306 62.861 63.200 -0.056 0.000 0.904 213 S HN 0.623 nan 8.310 nan 0.000 0.456 214 S N 1.025 116.627 115.700 -0.163 0.000 2.399 214 S HA 0.047 4.518 4.470 0.001 0.000 0.231 214 S C 0.920 175.282 174.600 -0.397 0.000 1.022 214 S CA 0.620 58.607 58.200 -0.356 0.000 0.983 214 S CB -0.970 62.029 63.200 -0.335 0.000 0.803 214 S HN 0.611 nan 8.310 nan 0.000 0.480 215 I N 2.665 123.126 120.570 -0.180 0.000 2.664 215 I HA 0.018 4.189 4.170 0.001 0.000 0.284 215 I C 1.322 177.398 176.117 -0.069 0.000 1.154 215 I CA 0.277 61.514 61.300 -0.104 0.000 1.402 215 I CB 0.400 38.429 38.000 0.049 0.000 1.395 215 I HN 0.373 nan 8.210 nan 0.000 0.545 216 E N 6.045 126.182 120.200 -0.104 0.000 2.132 216 E HA 0.270 4.621 4.350 0.001 0.000 0.193 216 E C 0.043 176.723 176.600 0.134 0.000 0.951 216 E CA 0.618 57.029 56.400 0.019 0.000 0.843 216 E CB 0.546 30.265 29.700 0.031 0.000 0.807 216 E HN 0.519 nan 8.360 nan 0.000 0.467 217 I N 1.216 121.896 120.570 0.183 0.000 2.686 217 I HA 0.255 4.426 4.170 0.001 0.000 0.295 217 I C -0.852 175.254 176.117 -0.019 0.000 1.114 217 I CA -1.308 60.086 61.300 0.155 0.000 1.038 217 I CB 2.459 40.615 38.000 0.260 0.000 1.238 217 I HN -0.195 nan 8.210 nan 0.000 0.420 218 V N 1.652 121.461 119.914 -0.174 0.000 2.680 218 V HA 1.008 5.129 4.120 0.001 0.000 0.309 218 V C -0.370 175.503 176.094 -0.369 0.000 1.052 218 V CA -0.567 61.506 62.300 -0.378 0.000 0.908 218 V CB 1.551 32.951 31.823 -0.704 0.000 1.001 218 V HN 0.879 nan 8.190 nan 0.000 0.431 219 A N 2.421 124.936 122.820 -0.509 0.000 2.427 219 A HA 0.787 5.108 4.320 0.001 0.000 0.298 219 A C -1.450 175.876 177.584 -0.431 0.000 1.036 219 A CA -0.341 51.395 52.037 -0.502 0.000 0.701 219 A CB 1.772 20.259 19.000 -0.855 0.000 1.250 219 A HN 0.992 nan 8.150 nan 0.000 0.412 220 D N 0.948 121.141 120.400 -0.345 0.000 2.502 220 D HA 0.502 5.143 4.640 0.001 0.000 0.249 220 D C -0.411 175.752 176.300 -0.227 0.000 1.092 220 D CA -0.182 53.679 54.000 -0.232 0.000 0.839 220 D CB 0.965 41.675 40.800 -0.151 0.000 1.264 220 D HN 0.423 nan 8.370 nan 0.000 0.511 221 Y N 1.573 121.896 120.300 0.038 0.000 2.500 221 Y HA 0.138 4.688 4.550 0.001 0.000 0.270 221 Y C 0.920 176.835 175.900 0.026 0.000 1.134 221 Y CA -0.387 57.737 58.100 0.041 0.000 1.293 221 Y CB 0.259 38.745 38.460 0.045 0.000 1.063 221 Y HN 0.306 nan 8.280 nan 0.000 0.534 222 N N 1.130 119.912 118.700 0.136 0.000 2.422 222 N HA 0.229 4.970 4.740 0.001 0.000 0.264 222 N C 0.332 175.877 175.510 0.059 0.000 1.063 222 N CA 0.274 53.377 53.050 0.087 0.000 0.959 222 N CB 1.461 39.986 38.487 0.064 0.000 1.087 222 N HN 0.172 nan 8.380 nan 0.000 0.483 223 A N 3.342 126.198 122.820 0.060 0.000 2.308 223 A HA 0.078 4.399 4.320 0.001 0.000 0.217 223 A C 0.640 178.249 177.584 0.041 0.000 1.216 223 A CA 0.010 52.078 52.037 0.050 0.000 0.864 223 A CB -0.201 18.836 19.000 0.061 0.000 0.902 223 A HN 0.732 nan 8.150 nan 0.000 0.499 224 Q N 1.187 121.011 119.800 0.039 0.000 2.347 224 Q HA 0.367 4.707 4.340 0.001 0.000 0.262 224 Q C -2.885 173.133 176.000 0.029 0.000 0.980 224 Q CA -2.513 53.310 55.803 0.033 0.000 0.867 224 Q CB 1.508 30.266 28.738 0.033 0.000 1.242 224 Q HN 0.075 nan 8.270 nan 0.000 0.453 225 P HA 0.052 nan 4.420 nan 0.000 0.268 225 P C -2.472 174.843 177.300 0.024 0.000 1.205 225 P CA -0.721 62.394 63.100 0.025 0.000 0.771 225 P CB 0.113 31.827 31.700 0.024 0.000 0.858 226 P HA 0.091 nan 4.420 nan 0.000 0.271 226 P C -0.359 176.956 177.300 0.024 0.000 1.220 226 P CA 0.207 63.322 63.100 0.025 0.000 0.768 226 P CB 0.596 32.311 31.700 0.025 0.000 0.848 227 L N 2.024 123.260 121.223 0.021 0.000 2.473 227 L HA 0.152 4.493 4.340 0.001 0.000 0.268 227 L C 2.257 179.134 176.870 0.012 0.000 1.215 227 L CA -0.070 54.779 54.840 0.014 0.000 0.823 227 L CB -0.202 41.858 42.059 0.002 0.000 1.099 227 L HN 0.498 nan 8.230 nan 0.000 0.483 228 G N 2.602 111.406 108.800 0.007 0.000 2.432 228 G HA2 -0.063 3.897 3.960 0.001 0.000 0.219 228 G HA3 -0.063 3.897 3.960 0.001 0.000 0.219 228 G C 0.631 175.523 174.900 -0.015 0.000 1.135 228 G CA 0.371 45.475 45.100 0.007 0.000 0.767 228 G HN 0.424 nan 8.290 nan 0.000 0.550 229 I N 0.829 121.367 120.570 -0.055 0.000 2.406 229 I HA 0.405 4.576 4.170 0.001 0.000 0.290 229 I C 0.612 176.723 176.117 -0.009 0.000 0.999 229 I CA -0.947 60.297 61.300 -0.092 0.000 1.124 229 I CB 2.025 39.846 38.000 -0.299 0.000 1.289 229 I HN 0.037 nan 8.210 nan 0.000 0.441 230 G N 2.884 111.757 108.800 0.122 0.000 2.444 230 G HA2 0.465 4.426 3.960 0.001 0.000 0.268 230 G HA3 0.465 4.426 3.960 0.001 0.000 0.268 230 G C 0.787 175.833 174.900 0.243 0.000 1.203 230 G CA 0.350 45.541 45.100 0.152 0.000 0.835 230 G HN 1.068 nan 8.290 nan 0.000 0.543 231 G N 0.101 108.978 108.800 0.128 0.000 2.157 231 G HA2 -0.172 3.789 3.960 0.001 0.000 0.239 231 G HA3 -0.172 3.789 3.960 0.001 0.000 0.239 231 G C 0.299 175.189 174.900 -0.015 0.000 0.982 231 G CA 0.625 45.792 45.100 0.112 0.000 0.650 231 G HN 1.683 nan 8.290 nan 0.000 0.527 232 I N -3.787 116.753 120.570 -0.050 0.000 3.264 232 I HA 0.869 5.040 4.170 0.001 0.000 0.315 232 I C -1.396 174.730 176.117 0.015 0.000 1.154 232 I CA -1.426 59.818 61.300 -0.093 0.000 0.962 232 I CB 2.158 39.999 38.000 -0.266 0.000 1.265 232 I HN -0.155 nan 8.210 nan 0.000 0.463 233 D N 1.437 121.867 120.400 0.050 0.000 2.342 233 D HA 0.448 5.088 4.640 0.001 0.000 0.243 233 D C 0.739 177.049 176.300 0.016 0.000 1.019 233 D CA -0.332 53.693 54.000 0.041 0.000 0.864 233 D CB 2.336 43.173 40.800 0.061 0.000 1.315 233 D HN 0.757 nan 8.370 nan 0.000 0.468 234 A N 1.355 124.184 122.820 0.015 0.000 1.958 234 A HA -0.215 4.105 4.320 0.001 0.000 0.221 234 A C 1.872 179.466 177.584 0.018 0.000 1.178 234 A CA 2.472 54.518 52.037 0.014 0.000 0.642 234 A CB -0.896 18.119 19.000 0.025 0.000 0.816 234 A HN 0.669 nan 8.150 nan 0.000 0.453 235 T N -2.096 112.470 114.554 0.020 0.000 3.072 235 T HA 0.008 4.359 4.350 0.001 0.000 0.266 235 T C 0.150 174.850 174.700 -0.001 0.000 1.127 235 T CA 0.416 62.526 62.100 0.017 0.000 1.107 235 T CB -0.549 68.329 68.868 0.016 0.000 0.910 235 T HN 0.333 nan 8.240 nan 0.000 0.513 236 D N 2.375 122.769 120.400 -0.009 0.000 2.533 236 D HA 0.175 4.816 4.640 0.001 0.000 0.236 236 D C 0.181 176.399 176.300 -0.136 0.000 1.137 236 D CA 0.756 54.725 54.000 -0.050 0.000 0.867 236 D CB 0.512 41.303 40.800 -0.015 0.000 1.170 236 D HN 0.432 nan 8.370 nan 0.000 0.474 237 K N 1.173 121.426 120.400 -0.245 0.000 3.050 237 K HA 0.394 4.715 4.320 0.001 0.000 0.185 237 K C 0.266 176.447 176.600 -0.699 0.000 1.147 237 K CA -0.243 55.810 56.287 -0.389 0.000 0.916 237 K CB -0.045 32.416 32.500 -0.066 0.000 1.119 237 K HN 0.538 nan 8.250 nan 0.000 0.605 238 G N 1.804 109.854 108.800 -1.251 0.000 2.179 238 G HA2 -0.267 3.694 3.960 0.001 0.000 0.220 238 G HA3 -0.267 3.694 3.960 0.001 0.000 0.220 238 G C -0.091 174.599 174.900 -0.350 0.000 0.990 238 G CA 0.053 44.641 45.100 -0.854 0.000 0.646 238 G HN 0.451 nan 8.290 nan 0.000 0.517 239 K N 1.036 121.277 120.400 -0.266 0.000 2.524 239 K HA 0.170 4.491 4.320 0.001 0.000 0.279 239 K C 0.033 176.589 176.600 -0.073 0.000 0.993 239 K CA 0.138 56.341 56.287 -0.140 0.000 1.030 239 K CB 0.297 32.748 32.500 -0.082 0.000 0.891 239 K HN 0.145 nan 8.250 nan 0.000 0.488 240 E N 3.307 123.418 120.200 -0.148 0.000 2.289 240 E HA 0.051 4.401 4.350 0.001 0.000 0.278 240 E C -1.113 175.359 176.600 -0.214 0.000 1.032 240 E CA 0.017 56.366 56.400 -0.084 0.000 0.854 240 E CB 0.631 30.287 29.700 -0.074 0.000 1.046 240 E HN 0.463 nan 8.360 nan 0.000 0.409 241 Y N 0.229 120.575 120.300 0.077 0.000 2.511 241 Y HA 0.249 4.800 4.550 0.001 0.000 0.356 241 Y C 0.756 176.704 175.900 0.081 0.000 1.002 241 Y CA -0.396 57.773 58.100 0.114 0.000 1.127 241 Y CB 1.217 39.845 38.460 0.279 0.000 1.137 241 Y HN 0.749 nan 8.280 nan 0.000 0.652 242 G N 0.947 109.811 108.800 0.108 0.000 2.370 242 G HA2 0.045 4.006 3.960 0.001 0.000 0.293 242 G HA3 0.045 4.006 3.960 0.001 0.000 0.293 242 G C 0.956 175.904 174.900 0.079 0.000 0.992 242 G CA 0.723 45.861 45.100 0.064 0.000 1.247 242 G HN 1.416 nan 8.290 nan 0.000 0.505 243 G N -0.082 108.768 108.800 0.083 0.000 4.244 243 G HA2 -0.158 3.803 3.960 0.001 0.000 0.222 243 G HA3 -0.158 3.803 3.960 0.001 0.000 0.222 243 G C 0.510 175.486 174.900 0.126 0.000 1.665 243 G CA 0.503 45.652 45.100 0.082 0.000 1.315 243 G HN 1.260 nan 8.290 nan 0.000 0.637 244 K N 1.836 122.356 120.400 0.200 0.000 2.382 244 K HA 0.659 4.980 4.320 0.001 0.000 0.275 244 K C 0.506 177.256 176.600 0.249 0.000 1.009 244 K CA 0.313 56.748 56.287 0.247 0.000 0.970 244 K CB 0.654 33.399 32.500 0.409 0.000 0.934 244 K HN 0.505 nan 8.250 nan 0.000 0.479 245 R N 0.917 121.515 120.500 0.164 0.000 2.589 245 R HA 0.674 5.015 4.340 0.001 0.000 0.293 245 R C -0.925 175.391 176.300 0.026 0.000 0.963 245 R CA -0.809 55.358 56.100 0.112 0.000 0.905 245 R CB 1.985 32.340 30.300 0.091 0.000 1.144 245 R HN 0.700 nan 8.270 nan 0.000 0.459 246 A N 2.720 125.503 122.820 -0.062 0.000 2.374 246 A HA 0.736 5.057 4.320 0.001 0.000 0.317 246 A C -1.350 176.012 177.584 -0.370 0.000 1.094 246 A CA -0.559 51.367 52.037 -0.184 0.000 0.765 246 A CB 0.804 19.648 19.000 -0.259 0.000 1.268 246 A HN 0.581 nan 8.150 nan 0.000 0.438 247 F N 1.332 121.173 119.950 -0.183 0.000 2.445 247 F HA 0.552 5.080 4.527 0.001 0.000 0.348 247 F C 0.962 176.651 175.800 -0.186 0.000 1.125 247 F CA -0.305 57.602 58.000 -0.155 0.000 0.983 247 F CB 2.139 41.029 39.000 -0.183 0.000 1.198 247 F HN 0.758 nan 8.300 nan 0.000 0.436 248 G N 0.867 109.661 108.800 -0.011 0.000 2.547 248 G HA2 0.468 4.428 3.960 0.001 0.000 0.291 248 G HA3 0.468 4.428 3.960 0.001 0.000 0.291 248 G C 0.803 175.701 174.900 -0.002 0.000 1.211 248 G CA -0.214 44.866 45.100 -0.034 0.000 0.950 248 G HN 0.808 nan 8.290 nan 0.000 0.504 249 A N -0.207 122.612 122.820 -0.001 0.000 1.940 249 A HA -0.035 4.285 4.320 0.001 0.000 0.219 249 A C 2.298 179.926 177.584 0.072 0.000 1.176 249 A CA 1.221 53.283 52.037 0.042 0.000 0.631 249 A CB -0.396 18.642 19.000 0.063 0.000 0.814 249 A HN 0.501 nan 8.150 nan 0.000 0.446 250 L N -1.176 120.083 121.223 0.060 0.000 2.240 250 L HA -0.013 4.328 4.340 0.001 0.000 0.211 250 L C 2.713 179.628 176.870 0.074 0.000 1.106 250 L CA 0.716 55.598 54.840 0.069 0.000 0.793 250 L CB -0.555 41.536 42.059 0.054 0.000 0.927 250 L HN 0.490 nan 8.230 nan 0.000 0.446 251 G N 0.205 109.048 108.800 0.071 0.000 2.421 251 G HA2 -0.163 3.798 3.960 0.001 0.000 0.217 251 G HA3 -0.163 3.798 3.960 0.001 0.000 0.217 251 G C 1.505 176.483 174.900 0.131 0.000 1.143 251 G CA 0.226 45.381 45.100 0.092 0.000 0.784 251 G HN 0.118 nan 8.290 nan 0.000 0.541 252 I N 1.760 122.405 120.570 0.125 0.000 2.333 252 I HA 0.001 4.171 4.170 0.001 0.000 0.246 252 I C 3.020 179.218 176.117 0.135 0.000 1.106 252 I CA 1.151 62.527 61.300 0.126 0.000 1.411 252 I CB -1.506 36.551 38.000 0.095 0.000 1.082 252 I HN 0.213 nan 8.210 nan 0.000 0.420 253 G N 0.922 109.800 108.800 0.131 0.000 2.442 253 G HA2 -0.213 3.747 3.960 0.001 0.000 0.219 253 G HA3 -0.213 3.747 3.960 0.001 0.000 0.219 253 G C 1.748 176.724 174.900 0.127 0.000 1.141 253 G CA 0.919 46.102 45.100 0.139 0.000 0.763 253 G HN 0.471 nan 8.290 nan 0.000 0.554 254 G N 0.729 109.591 108.800 0.105 0.000 2.440 254 G HA2 -0.159 3.802 3.960 0.001 0.000 0.218 254 G HA3 -0.159 3.802 3.960 0.001 0.000 0.218 254 G C 1.719 176.673 174.900 0.090 0.000 1.154 254 G CA 1.101 46.253 45.100 0.087 0.000 0.767 254 G HN 0.422 nan 8.290 nan 0.000 0.552 255 L N 0.743 122.025 121.223 0.099 0.000 2.072 255 L HA 0.139 4.479 4.340 0.001 0.000 0.205 255 L C 2.579 179.515 176.870 0.110 0.000 1.079 255 L CA 2.071 56.968 54.840 0.094 0.000 0.752 255 L CB -0.485 41.630 42.059 0.092 0.000 0.906 255 L HN 0.132 nan 8.230 nan 0.000 0.436 256 K N -0.294 120.186 120.400 0.133 0.000 2.074 256 K HA -0.204 4.116 4.320 0.001 0.000 0.209 256 K C 2.048 178.761 176.600 0.189 0.000 1.048 256 K CA 1.715 58.097 56.287 0.159 0.000 0.926 256 K CB -0.581 32.023 32.500 0.173 0.000 0.713 256 K HN 0.352 nan 8.250 nan 0.000 0.444 257 L N 1.572 122.896 121.223 0.169 0.000 2.017 257 L HA -0.158 4.183 4.340 0.001 0.000 0.208 257 L C 2.325 179.256 176.870 0.102 0.000 1.073 257 L CA 1.776 56.701 54.840 0.143 0.000 0.745 257 L CB -0.662 41.451 42.059 0.091 0.000 0.894 257 L HN 0.253 nan 8.230 nan 0.000 0.432 258 K N -0.716 119.734 120.400 0.084 0.000 2.097 258 K HA -0.212 4.109 4.320 0.001 0.000 0.206 258 K C 1.914 178.561 176.600 0.078 0.000 1.049 258 K CA 1.041 57.365 56.287 0.062 0.000 0.933 258 K CB -0.227 32.304 32.500 0.051 0.000 0.717 258 K HN 0.133 nan 8.250 nan 0.000 0.442 259 L N 0.734 122.018 121.223 0.101 0.000 2.017 259 L HA -0.199 4.142 4.340 0.001 0.000 0.208 259 L C 2.258 179.206 176.870 0.131 0.000 1.073 259 L CA 1.896 56.796 54.840 0.100 0.000 0.745 259 L CB -0.692 41.429 42.059 0.103 0.000 0.894 259 L HN 0.244 nan 8.230 nan 0.000 0.432 260 H N -0.766 118.338 119.070 0.056 0.000 2.319 260 H HA -0.171 4.386 4.556 0.001 0.000 0.299 260 H C 2.412 177.742 175.328 0.003 0.000 1.092 260 H CA 1.775 57.857 56.048 0.057 0.000 1.302 260 H CB 0.141 29.968 29.762 0.109 0.000 1.373 260 H HN 0.275 nan 8.280 nan 0.000 0.497 261 R N 0.046 120.630 120.500 0.140 0.000 2.083 261 R HA -0.130 4.211 4.340 0.001 0.000 0.237 261 R C 2.627 178.945 176.300 0.030 0.000 1.137 261 R CA 1.095 57.215 56.100 0.033 0.000 0.951 261 R CB -0.314 29.982 30.300 -0.006 0.000 0.851 261 R HN 0.357 nan 8.270 nan 0.000 0.434 262 A N 0.480 123.319 122.820 0.031 0.000 1.933 262 A HA -0.178 4.143 4.320 0.001 0.000 0.218 262 A C 2.374 179.924 177.584 -0.057 0.000 1.175 262 A CA 1.427 53.467 52.037 0.005 0.000 0.628 262 A CB -0.745 18.267 19.000 0.020 0.000 0.814 262 A HN 0.464 nan 8.150 nan 0.000 0.444 263 C N -0.472 118.775 119.300 -0.088 0.000 2.446 263 C HA -0.068 4.393 4.460 0.001 0.000 0.277 263 C C 2.530 177.316 174.990 -0.340 0.000 1.275 263 C CA 0.671 59.499 59.018 -0.316 0.000 1.727 263 C CB -1.071 26.509 27.740 -0.266 0.000 2.010 263 C HN 0.583 nan 8.230 nan 0.000 0.486 264 I N 1.836 122.330 120.570 -0.126 0.000 2.163 264 I HA -0.216 3.955 4.170 0.001 0.000 0.243 264 I C 2.801 178.856 176.117 -0.103 0.000 1.085 264 I CA 2.161 63.393 61.300 -0.113 0.000 1.347 264 I CB -1.723 36.273 38.000 -0.005 0.000 1.044 264 I HN 0.282 nan 8.210 nan 0.000 0.408 265 A N 0.448 123.265 122.820 -0.004 0.000 1.940 265 A HA -0.263 4.057 4.320 0.001 0.000 0.219 265 A C 2.405 180.005 177.584 0.026 0.000 1.176 265 A CA 1.984 54.075 52.037 0.089 0.000 0.631 265 A CB -0.578 18.457 19.000 0.060 0.000 0.814 265 A HN 0.363 nan 8.150 nan 0.000 0.446 266 K N -0.293 120.047 120.400 -0.100 0.000 2.148 266 K HA 0.035 4.356 4.320 0.001 0.000 0.204 266 K C 1.692 178.216 176.600 -0.128 0.000 1.050 266 K CA 0.848 57.081 56.287 -0.089 0.000 0.942 266 K CB -0.325 32.098 32.500 -0.128 0.000 0.724 266 K HN 0.507 nan 8.250 nan 0.000 0.446 267 L N -0.315 120.705 121.223 -0.337 0.000 2.187 267 L HA -0.165 4.176 4.340 0.001 0.000 0.213 267 L C 1.373 177.997 176.870 -0.409 0.000 1.100 267 L CA 1.197 55.792 54.840 -0.408 0.000 0.765 267 L CB -0.277 41.382 42.059 -0.667 0.000 0.904 267 L HN 0.195 nan 8.230 nan 0.000 0.437 268 F N -0.763 119.190 119.950 0.005 0.000 2.765 268 F HA 0.048 4.576 4.527 0.001 0.000 0.302 268 F C 1.909 177.719 175.800 0.016 0.000 1.111 268 F CA -0.014 57.993 58.000 0.012 0.000 1.359 268 F CB 0.080 39.079 39.000 -0.002 0.000 1.097 268 F HN 0.040 nan 8.300 nan 0.000 0.577 269 E N -0.682 119.597 120.200 0.131 0.000 2.472 269 E HA 0.100 4.450 4.350 0.001 0.000 0.196 269 E C 0.489 177.132 176.600 0.071 0.000 1.033 269 E CA 0.046 56.505 56.400 0.098 0.000 0.886 269 E CB 0.569 30.318 29.700 0.082 0.000 0.944 269 E HN 0.111 nan 8.360 nan 0.000 0.492 270 S N -0.776 114.962 115.700 0.064 0.000 2.565 270 S HA 0.195 4.666 4.470 0.001 0.000 0.269 270 S C -0.201 174.407 174.600 0.014 0.000 1.153 270 S CA -0.558 57.664 58.200 0.036 0.000 0.835 270 S CB 1.369 64.594 63.200 0.042 0.000 1.122 270 S HN 0.025 nan 8.310 nan 0.000 0.462 271 S N 0.921 116.604 115.700 -0.027 0.000 2.568 271 S HA 0.261 4.731 4.470 0.001 0.000 0.232 271 S C 0.365 174.887 174.600 -0.130 0.000 0.975 271 S CA 0.005 58.159 58.200 -0.075 0.000 0.949 271 S CB -0.366 62.772 63.200 -0.104 0.000 0.829 271 S HN 0.772 nan 8.310 nan 0.000 0.479 272 E N 0.524 120.676 120.200 -0.079 0.000 2.968 272 E HA 0.301 4.652 4.350 0.001 0.000 0.202 272 E C 0.461 177.042 176.600 -0.031 0.000 0.979 272 E CA -0.719 55.623 56.400 -0.097 0.000 1.192 272 E CB 0.147 29.781 29.700 -0.111 0.000 1.059 272 E HN 0.321 nan 8.360 nan 0.000 0.470 273 G N 0.753 109.583 108.800 0.049 0.000 2.432 273 G HA2 0.412 4.373 3.960 0.001 0.000 0.257 273 G HA3 0.412 4.373 3.960 0.001 0.000 0.257 273 G C -0.373 174.601 174.900 0.123 0.000 1.238 273 G CA -0.325 44.835 45.100 0.101 0.000 0.838 273 G HN 0.078 nan 8.290 nan 0.000 0.547 274 V N 2.454 122.337 119.914 -0.052 0.000 2.419 274 V HA 0.301 4.422 4.120 0.001 0.000 0.287 274 V C -1.138 174.929 176.094 -0.045 0.000 1.017 274 V CA -0.614 61.747 62.300 0.102 0.000 0.844 274 V CB 0.951 32.812 31.823 0.064 0.000 1.011 274 V HN 0.604 nan 8.190 nan 0.000 0.429 275 F N 3.427 123.498 119.950 0.201 0.000 2.293 275 F HA 0.565 5.092 4.527 0.001 0.000 0.370 275 F C 0.428 176.232 175.800 0.006 0.000 1.090 275 F CA -0.258 57.798 58.000 0.094 0.000 1.133 275 F CB 0.888 39.914 39.000 0.044 0.000 1.360 275 F HN 0.456 nan 8.300 nan 0.000 0.489 276 D N 1.187 121.646 120.400 0.099 0.000 2.712 276 D HA 0.570 5.211 4.640 0.001 0.000 0.252 276 D C 1.369 177.703 176.300 0.056 0.000 1.123 276 D CA -0.113 53.879 54.000 -0.013 0.000 1.109 276 D CB 1.657 42.480 40.800 0.037 0.000 1.313 276 D HN 0.322 nan 8.370 nan 0.000 0.629 277 A N 0.211 123.079 122.820 0.079 0.000 1.903 277 A HA -0.255 4.066 4.320 0.001 0.000 0.219 277 A C 1.827 179.477 177.584 0.109 0.000 1.191 277 A CA 2.490 54.575 52.037 0.080 0.000 0.638 277 A CB -0.884 18.154 19.000 0.063 0.000 0.823 277 A HN 0.649 nan 8.150 nan 0.000 0.451 278 E N -0.263 120.027 120.200 0.150 0.000 2.058 278 E HA -0.168 4.183 4.350 0.001 0.000 0.194 278 E C 2.118 178.783 176.600 0.108 0.000 0.997 278 E CA 1.417 57.901 56.400 0.139 0.000 0.801 278 E CB -0.170 29.609 29.700 0.132 0.000 0.746 278 E HN 0.565 nan 8.360 nan 0.000 0.450 279 E N 0.213 120.435 120.200 0.036 0.000 2.107 279 E HA -0.083 4.268 4.350 0.001 0.000 0.191 279 E C 2.196 178.855 176.600 0.099 0.000 0.982 279 E CA 0.593 56.965 56.400 -0.047 0.000 0.809 279 E CB -0.082 29.404 29.700 -0.356 0.000 0.756 279 E HN 0.339 nan 8.360 nan 0.000 0.459 280 I N 0.275 120.960 120.570 0.192 0.000 2.286 280 I HA -0.287 3.884 4.170 0.001 0.000 0.248 280 I C 2.417 178.637 176.117 0.172 0.000 1.115 280 I CA 1.000 62.440 61.300 0.233 0.000 1.392 280 I CB -0.285 37.816 38.000 0.170 0.000 1.065 280 I HN 0.080 nan 8.210 nan 0.000 0.418 281 Y N 1.913 122.232 120.300 0.031 0.000 2.242 281 Y HA -0.248 4.302 4.550 0.001 0.000 0.291 281 Y C 2.488 178.393 175.900 0.009 0.000 1.137 281 Y CA 1.598 59.698 58.100 0.001 0.000 1.181 281 Y CB -0.278 38.158 38.460 -0.040 0.000 0.989 281 Y HN 0.007 nan 8.280 nan 0.000 0.527 282 K N -0.322 120.017 120.400 -0.102 0.000 2.057 282 K HA -0.192 4.128 4.320 0.001 0.000 0.207 282 K C 2.002 178.527 176.600 -0.125 0.000 1.049 282 K CA 1.609 57.798 56.287 -0.162 0.000 0.931 282 K CB -0.444 32.025 32.500 -0.051 0.000 0.714 282 K HN 0.378 nan 8.250 nan 0.000 0.440 283 L N 0.674 121.886 121.223 -0.019 0.000 2.156 283 L HA 0.068 4.408 4.340 0.001 0.000 0.208 283 L C 2.102 178.958 176.870 -0.023 0.000 1.095 283 L CA 1.775 56.629 54.840 0.022 0.000 0.770 283 L CB -0.608 41.525 42.059 0.123 0.000 0.914 283 L HN 0.220 nan 8.230 nan 0.000 0.439 284 A N -0.436 122.355 122.820 -0.048 0.000 1.902 284 A HA -0.227 4.094 4.320 0.001 0.000 0.217 284 A C 2.291 179.806 177.584 -0.115 0.000 1.181 284 A CA 1.871 53.881 52.037 -0.045 0.000 0.623 284 A CB -0.486 18.521 19.000 0.011 0.000 0.818 284 A HN 0.500 nan 8.150 nan 0.000 0.443 285 K N -0.377 119.871 120.400 -0.254 0.000 2.211 285 K HA -0.117 4.204 4.320 0.001 0.000 0.203 285 K C 1.644 178.172 176.600 -0.119 0.000 1.050 285 K CA 1.396 57.542 56.287 -0.235 0.000 0.945 285 K CB -0.109 32.175 32.500 -0.360 0.000 0.732 285 K HN 0.621 nan 8.250 nan 0.000 0.451 286 E N -0.008 120.139 120.200 -0.088 0.000 2.358 286 E HA -0.004 4.347 4.350 0.001 0.000 0.195 286 E C 1.584 178.172 176.600 -0.020 0.000 1.010 286 E CA 0.631 57.005 56.400 -0.043 0.000 0.856 286 E CB 0.209 29.894 29.700 -0.025 0.000 0.795 286 E HN 0.285 nan 8.360 nan 0.000 0.504 287 M N -0.123 119.466 119.600 -0.017 0.000 2.421 287 M HA 0.204 4.685 4.480 0.001 0.000 0.258 287 M C 1.074 177.380 176.300 0.011 0.000 1.122 287 M CA -0.263 55.039 55.300 0.004 0.000 1.078 287 M CB 0.563 33.173 32.600 0.017 0.000 1.380 287 M HN -0.058 nan 8.290 nan 0.000 0.499 288 A N 0.000 122.820 122.820 -0.000 0.000 2.254 288 A HA 0.000 4.321 4.320 0.001 0.000 0.244 288 A CA 0.000 52.045 52.037 0.013 0.000 0.836 288 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486