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 3nov_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMAVQIGF LLFPEVQQLE LTGPHDVLAS LPDVQVHLIW KEPGPVVASS DATA SEQUENCE GLVLQATTSF ADCPPLDVIC IPGGTGVGAL MEDPQALAFI RQQAARARYV DATA SEQUENCE TSVCTGSLVL GAAGLLQGKR ATTHWAYHEL LAPLGAIPVH ERVVRDGNLL DATA SEQUENCE TGGGITAGID FALTLAAELF DAATAQRVQL QLEYAPAPPF NAGSPDTAPA DATA SEQUENCE SVVQQARQRA ADSLHKRREI TLRAAARLAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.127 45.100 0.045 0.000 0.502 2 S N 0.308 115.994 115.700 -0.024 0.000 2.447 2 S HA 0.131 4.577 4.470 -0.041 0.000 0.233 2 S C 0.689 175.084 174.600 -0.342 0.000 1.006 2 S CA 0.760 58.864 58.200 -0.160 0.000 0.957 2 S CB -0.344 62.745 63.200 -0.185 0.000 0.773 2 S HN 0.475 nan 8.310 nan 0.000 0.507 3 H N -0.548 118.548 119.070 0.044 0.000 2.797 3 H HA 0.300 4.832 4.556 -0.041 0.000 0.362 3 H C -0.148 175.215 175.328 0.058 0.000 1.183 3 H CA -0.966 55.115 56.048 0.055 0.000 1.197 3 H CB 0.668 30.474 29.762 0.073 0.000 1.835 3 H HN 0.116 nan 8.280 nan 0.000 0.567 4 M N 1.864 121.581 119.600 0.196 0.000 2.227 4 M HA 0.185 4.640 4.480 -0.041 0.000 0.349 4 M C -0.511 175.874 176.300 0.142 0.000 1.443 4 M CA -0.144 55.230 55.300 0.123 0.000 1.110 4 M CB -0.424 32.224 32.600 0.079 0.000 1.773 4 M HN 0.619 nan 8.290 nan 0.000 0.463 5 A N 6.847 129.740 122.820 0.122 0.000 2.279 5 A HA 0.495 4.791 4.320 -0.041 0.000 0.306 5 A C -0.240 177.416 177.584 0.119 0.000 1.300 5 A CA -0.642 51.472 52.037 0.128 0.000 0.925 5 A CB -0.021 19.046 19.000 0.111 0.000 1.152 5 A HN 0.688 nan 8.150 nan 0.000 0.544 6 V N 4.250 124.246 119.914 0.137 0.000 2.572 6 V HA 0.063 4.158 4.120 -0.041 0.000 0.291 6 V C 0.134 176.305 176.094 0.128 0.000 1.039 6 V CA -0.041 62.330 62.300 0.117 0.000 1.055 6 V CB 0.872 32.770 31.823 0.124 0.000 0.969 6 V HN 0.844 nan 8.190 nan 0.000 0.482 7 Q N 5.191 125.072 119.800 0.135 0.000 2.331 7 Q HA 0.544 4.860 4.340 -0.041 0.000 0.257 7 Q C -0.663 175.443 176.000 0.177 0.000 0.957 7 Q CA -0.020 55.903 55.803 0.198 0.000 0.923 7 Q CB 1.889 30.749 28.738 0.203 0.000 1.212 7 Q HN 0.627 nan 8.270 nan 0.000 0.443 8 I N 1.083 121.765 120.570 0.187 0.000 2.406 8 I HA 0.560 4.705 4.170 -0.041 0.000 0.290 8 I C 0.267 176.474 176.117 0.151 0.000 0.999 8 I CA -0.858 60.497 61.300 0.091 0.000 1.124 8 I CB 2.267 40.284 38.000 0.029 0.000 1.289 8 I HN 0.494 nan 8.210 nan 0.000 0.441 9 G N 5.628 114.453 108.800 0.043 0.000 2.566 9 G HA2 0.724 4.659 3.960 -0.041 0.000 0.311 9 G HA3 0.724 4.659 3.960 -0.041 0.000 0.311 9 G C -1.405 173.455 174.900 -0.068 0.000 1.322 9 G CA -0.316 44.880 45.100 0.161 0.000 0.969 9 G HN 0.312 nan 8.290 nan 0.000 0.490 10 F N 1.053 121.171 119.950 0.280 0.000 2.458 10 F HA 0.427 4.929 4.527 -0.043 0.000 0.336 10 F C 0.127 176.100 175.800 0.288 0.000 1.114 10 F CA -0.966 57.190 58.000 0.260 0.000 0.987 10 F CB 2.298 41.429 39.000 0.219 0.000 1.130 10 F HN 0.262 nan 8.300 nan 0.000 0.458 11 L N 4.781 126.293 121.223 0.482 0.000 2.361 11 L HA 0.358 4.673 4.340 -0.041 0.000 0.278 11 L C -0.875 176.253 176.870 0.429 0.000 1.113 11 L CA -0.301 54.845 54.840 0.510 0.000 0.849 11 L CB 0.462 42.856 42.059 0.559 0.000 1.155 11 L HN 0.522 nan 8.230 nan 0.000 0.452 12 L N 7.709 129.111 121.223 0.297 0.000 2.294 12 L HA 0.640 4.955 4.340 -0.041 0.000 0.283 12 L C -1.033 175.698 176.870 -0.233 0.000 1.015 12 L CA -0.222 54.597 54.840 -0.034 0.000 0.831 12 L CB 0.588 42.624 42.059 -0.038 0.000 1.217 12 L HN 0.480 nan 8.230 nan 0.000 0.420 13 F N 3.378 123.072 119.950 -0.426 0.000 2.603 13 F HA 0.885 5.392 4.527 -0.033 0.000 0.317 13 F C -2.687 172.731 175.800 -0.637 0.000 1.066 13 F CA -3.117 54.349 58.000 -0.888 0.000 0.941 13 F CB 0.401 39.107 39.000 -0.489 0.000 1.291 13 F HN 0.252 nan 8.300 nan 0.000 0.472 14 P HA 0.080 nan 4.420 nan 0.000 0.265 14 P C -0.436 176.816 177.300 -0.080 0.000 1.193 14 P CA 0.788 63.734 63.100 -0.256 0.000 0.765 14 P CB 0.350 31.964 31.700 -0.143 0.000 0.823 15 E N -1.359 118.762 120.200 -0.133 0.000 3.181 15 E HA -0.158 4.168 4.350 -0.041 0.000 0.293 15 E C 0.157 176.696 176.600 -0.102 0.000 0.936 15 E CA 0.338 56.698 56.400 -0.067 0.000 0.975 15 E CB -1.819 27.894 29.700 0.021 0.000 1.496 15 E HN 0.333 nan 8.360 nan 0.000 0.429 16 V N 1.061 120.726 119.914 -0.415 0.000 2.872 16 V HA -0.022 4.074 4.120 -0.041 0.000 0.307 16 V C 0.757 176.691 176.094 -0.266 0.000 1.072 16 V CA 0.684 62.620 62.300 -0.607 0.000 1.148 16 V CB 1.232 32.418 31.823 -1.062 0.000 0.954 16 V HN 0.283 nan 8.190 nan 0.000 0.490 17 Q N 3.716 123.424 119.800 -0.155 0.000 2.369 17 Q HA 0.190 4.505 4.340 -0.041 0.000 0.247 17 Q C 0.916 176.846 176.000 -0.117 0.000 1.083 17 Q CA 0.292 56.042 55.803 -0.089 0.000 0.905 17 Q CB 1.225 29.953 28.738 -0.018 0.000 1.305 17 Q HN 0.899 nan 8.270 nan 0.000 0.465 18 Q N 3.382 123.100 119.800 -0.136 0.000 2.124 18 Q HA -0.202 4.113 4.340 -0.041 0.000 0.202 18 Q C 1.187 177.105 176.000 -0.136 0.000 0.977 18 Q CA 1.626 57.330 55.803 -0.164 0.000 0.850 18 Q CB -0.509 28.131 28.738 -0.164 0.000 0.901 18 Q HN 0.665 nan 8.270 nan 0.000 0.429 19 L N 0.993 122.161 121.223 -0.091 0.000 2.191 19 L HA -0.099 4.216 4.340 -0.041 0.000 0.212 19 L C 1.767 178.594 176.870 -0.071 0.000 1.103 19 L CA 1.822 56.615 54.840 -0.078 0.000 0.769 19 L CB -0.500 41.534 42.059 -0.041 0.000 0.908 19 L HN 0.308 nan 8.230 nan 0.000 0.438 20 E N -0.577 119.597 120.200 -0.042 0.000 2.160 20 E HA -0.256 4.070 4.350 -0.041 0.000 0.195 20 E C 2.152 178.744 176.600 -0.013 0.000 0.991 20 E CA 1.561 57.960 56.400 -0.002 0.000 0.810 20 E CB -0.206 29.524 29.700 0.051 0.000 0.742 20 E HN 0.612 nan 8.360 nan 0.000 0.466 21 L N 0.658 121.829 121.223 -0.086 0.000 2.130 21 L HA -0.085 4.230 4.340 -0.041 0.000 0.200 21 L C 2.670 179.326 176.870 -0.357 0.000 1.075 21 L CA 1.594 56.314 54.840 -0.200 0.000 0.768 21 L CB -0.326 41.601 42.059 -0.221 0.000 0.933 21 L HN 0.160 nan 8.230 nan 0.000 0.451 22 T N -3.093 111.297 114.554 -0.274 0.000 2.915 22 T HA -0.033 4.292 4.350 -0.041 0.000 0.269 22 T C 1.805 176.394 174.700 -0.185 0.000 1.071 22 T CA 0.726 62.666 62.100 -0.267 0.000 1.132 22 T CB -0.924 67.811 68.868 -0.222 0.000 0.878 22 T HN 0.443 nan 8.240 nan 0.000 0.479 23 G N 2.932 111.637 108.800 -0.159 0.000 2.484 23 G HA2 -0.080 3.855 3.960 -0.041 0.000 0.215 23 G HA3 -0.080 3.855 3.960 -0.041 0.000 0.215 23 G C -0.163 174.646 174.900 -0.152 0.000 1.219 23 G CA 0.821 45.830 45.100 -0.152 0.000 0.791 23 G HN 0.506 nan 8.290 nan 0.000 0.550 24 P HA -0.158 nan 4.420 nan 0.000 0.218 24 P C 1.378 178.718 177.300 0.067 0.000 1.149 24 P CA 1.333 64.419 63.100 -0.023 0.000 0.817 24 P CB -0.242 31.518 31.700 0.101 0.000 0.785 25 H N 0.680 119.581 119.070 -0.282 0.000 2.290 25 H HA -0.147 4.384 4.556 -0.042 0.000 0.298 25 H C 1.509 176.771 175.328 -0.110 0.000 1.087 25 H CA 1.999 57.860 56.048 -0.311 0.000 1.291 25 H CB -0.546 28.828 29.762 -0.646 0.000 1.369 25 H HN -0.039 nan 8.280 nan 0.000 0.492 26 D N -0.208 120.222 120.400 0.050 0.000 2.178 26 D HA -0.100 4.515 4.640 -0.041 0.000 0.202 26 D C 2.505 178.779 176.300 -0.043 0.000 0.974 26 D CA 0.760 54.774 54.000 0.024 0.000 0.841 26 D CB 0.032 40.822 40.800 -0.017 0.000 0.953 26 D HN 0.202 nan 8.370 nan 0.000 0.478 27 V N 0.519 120.390 119.914 -0.071 0.000 2.270 27 V HA -0.200 3.896 4.120 -0.041 0.000 0.245 27 V C 2.649 178.711 176.094 -0.053 0.000 1.043 27 V CA 1.145 63.397 62.300 -0.080 0.000 1.014 27 V CB -0.462 31.291 31.823 -0.116 0.000 0.645 27 V HN 0.232 nan 8.190 nan 0.000 0.447 28 L N 0.280 121.491 121.223 -0.020 0.000 2.141 28 L HA -0.099 4.217 4.340 -0.041 0.000 0.209 28 L C 2.603 179.439 176.870 -0.057 0.000 1.094 28 L CA 1.360 56.199 54.840 -0.002 0.000 0.763 28 L CB -0.755 41.350 42.059 0.077 0.000 0.908 28 L HN 0.365 nan 8.230 nan 0.000 0.437 29 A N -0.910 121.836 122.820 -0.123 0.000 2.172 29 A HA -0.112 4.184 4.320 -0.041 0.000 0.216 29 A C 2.331 179.863 177.584 -0.087 0.000 1.154 29 A CA 1.439 53.396 52.037 -0.134 0.000 0.701 29 A CB -0.351 18.543 19.000 -0.177 0.000 0.789 29 A HN 0.363 nan 8.150 nan 0.000 0.465 30 S N -0.509 115.140 115.700 -0.085 0.000 2.562 30 S HA 0.231 4.676 4.470 -0.041 0.000 0.221 30 S C 0.590 175.101 174.600 -0.147 0.000 0.975 30 S CA -0.056 58.089 58.200 -0.093 0.000 0.918 30 S CB -0.284 62.868 63.200 -0.080 0.000 0.772 30 S HN 0.484 nan 8.310 nan 0.000 0.531 31 L N 1.936 123.051 121.223 -0.181 0.000 2.421 31 L HA 0.341 4.656 4.340 -0.041 0.000 0.263 31 L C -2.456 174.181 176.870 -0.388 0.000 1.122 31 L CA -2.505 52.115 54.840 -0.367 0.000 0.804 31 L CB -0.024 41.826 42.059 -0.348 0.000 1.150 31 L HN -0.143 nan 8.230 nan 0.000 0.457 32 P HA 0.049 nan 4.420 nan 0.000 0.267 32 P C -0.617 176.627 177.300 -0.095 0.000 1.209 32 P CA 0.258 63.150 63.100 -0.347 0.000 0.763 32 P CB 0.330 31.795 31.700 -0.391 0.000 0.816 33 D N -1.021 119.367 120.400 -0.020 0.000 2.946 33 D HA -0.137 4.479 4.640 -0.041 0.000 0.202 33 D C 0.416 176.773 176.300 0.094 0.000 1.068 33 D CA 0.902 54.944 54.000 0.070 0.000 1.011 33 D CB -1.837 39.047 40.800 0.140 0.000 1.105 33 D HN 0.350 nan 8.370 nan 0.000 0.425 34 V N -1.890 118.069 119.914 0.074 0.000 3.185 34 V HA 0.409 4.504 4.120 -0.041 0.000 0.305 34 V C 0.369 176.480 176.094 0.030 0.000 1.090 34 V CA -0.147 62.205 62.300 0.086 0.000 1.107 34 V CB 1.336 33.207 31.823 0.081 0.000 1.061 34 V HN 0.070 nan 8.190 nan 0.000 0.480 35 Q N 1.512 121.322 119.800 0.017 0.000 2.310 35 Q HA 0.669 4.984 4.340 -0.041 0.000 0.270 35 Q C -1.501 174.376 176.000 -0.205 0.000 1.025 35 Q CA -0.641 55.111 55.803 -0.084 0.000 0.772 35 Q CB 2.426 31.140 28.738 -0.040 0.000 1.253 35 Q HN 0.758 nan 8.270 nan 0.000 0.450 36 V N 3.081 122.839 119.914 -0.259 0.000 2.459 36 V HA 0.397 4.492 4.120 -0.041 0.000 0.295 36 V C -0.449 175.521 176.094 -0.207 0.000 1.029 36 V CA -0.790 61.411 62.300 -0.165 0.000 0.874 36 V CB 1.397 33.134 31.823 -0.145 0.000 0.985 36 V HN 0.725 nan 8.190 nan 0.000 0.438 37 H N 4.664 123.879 119.070 0.241 0.000 2.495 37 H HA 0.575 5.106 4.556 -0.041 0.000 0.348 37 H C -1.202 174.323 175.328 0.328 0.000 1.113 37 H CA -0.717 55.476 56.048 0.241 0.000 1.195 37 H CB 2.361 32.243 29.762 0.200 0.000 1.521 37 H HN 0.350 nan 8.280 nan 0.000 0.509 38 L N 4.161 125.600 121.223 0.359 0.000 2.287 38 L HA 0.364 4.680 4.340 -0.041 0.000 0.287 38 L C -0.016 176.997 176.870 0.238 0.000 1.022 38 L CA -0.041 54.978 54.840 0.298 0.000 0.814 38 L CB 0.900 43.051 42.059 0.154 0.000 1.217 38 L HN 0.424 nan 8.230 nan 0.000 0.420 39 I N 3.127 123.854 120.570 0.262 0.000 2.404 39 I HA 0.468 4.614 4.170 -0.041 0.000 0.293 39 I C -0.556 175.671 176.117 0.184 0.000 0.992 39 I CA -0.321 61.079 61.300 0.166 0.000 1.149 39 I CB 1.573 39.690 38.000 0.195 0.000 1.315 39 I HN 0.646 nan 8.210 nan 0.000 0.446 40 W N 5.277 126.358 121.300 -0.366 0.000 3.069 40 W HA 0.305 4.937 4.660 -0.046 0.000 0.390 40 W C -0.012 175.797 176.519 -1.183 0.000 1.130 40 W CA -0.690 56.325 57.345 -0.551 0.000 1.138 40 W CB 1.564 30.892 29.460 -0.219 0.000 1.497 40 W HN 0.355 nan 8.180 nan 0.000 0.600 41 K N 0.312 119.498 120.400 -2.024 0.000 2.209 41 K HA -0.151 4.144 4.320 -0.041 0.000 0.204 41 K C 0.112 176.234 176.600 -0.795 0.000 1.048 41 K CA 1.541 56.912 56.287 -1.527 0.000 0.940 41 K CB 0.033 31.771 32.500 -1.269 0.000 0.729 41 K HN 0.335 nan 8.250 nan 0.000 0.451 42 E N -0.295 119.574 120.200 -0.553 0.000 2.392 42 E HA 0.305 4.630 4.350 -0.041 0.000 0.279 42 E C -3.048 173.515 176.600 -0.062 0.000 0.964 42 E CA -2.593 53.670 56.400 -0.227 0.000 0.777 42 E CB 1.960 31.575 29.700 -0.142 0.000 1.249 42 E HN -0.275 nan 8.360 nan 0.000 0.449 43 P HA 0.393 nan 4.420 nan 0.000 0.272 43 P C 0.279 177.602 177.300 0.038 0.000 1.230 43 P CA 0.725 63.836 63.100 0.018 0.000 0.788 43 P CB 0.833 32.539 31.700 0.010 0.000 0.949 44 G N 0.432 109.256 108.800 0.040 0.000 2.384 44 G HA2 -0.007 3.929 3.960 -0.041 0.000 0.668 44 G HA3 -0.007 3.929 3.960 -0.041 0.000 0.668 44 G C -3.334 171.579 174.900 0.022 0.000 1.280 44 G CA -1.030 44.088 45.100 0.029 0.000 0.992 44 G HN 0.372 nan 8.290 nan 0.000 0.512 45 P HA 0.432 nan 4.420 nan 0.000 0.265 45 P C -0.291 176.981 177.300 -0.045 0.000 1.193 45 P CA -0.057 63.027 63.100 -0.026 0.000 0.765 45 P CB 1.172 32.859 31.700 -0.022 0.000 0.823 46 V N 4.579 124.428 119.914 -0.108 0.000 2.577 46 V HA 0.231 4.327 4.120 -0.041 0.000 0.303 46 V C -0.059 175.924 176.094 -0.186 0.000 1.042 46 V CA -0.784 61.398 62.300 -0.196 0.000 0.872 46 V CB 2.431 34.051 31.823 -0.338 0.000 0.998 46 V HN 0.173 nan 8.190 nan 0.000 0.423 47 V N 4.161 123.974 119.914 -0.169 0.000 2.406 47 V HA 0.679 4.774 4.120 -0.041 0.000 0.272 47 V C 0.817 176.809 176.094 -0.170 0.000 1.043 47 V CA -0.227 61.989 62.300 -0.139 0.000 0.915 47 V CB 1.264 33.032 31.823 -0.091 0.000 0.988 47 V HN 1.035 nan 8.190 nan 0.000 0.466 48 A N 3.970 126.689 122.820 -0.169 0.000 2.310 48 A HA 0.420 4.716 4.320 -0.041 0.000 0.260 48 A C 1.635 179.144 177.584 -0.124 0.000 1.112 48 A CA 0.336 52.264 52.037 -0.181 0.000 0.804 48 A CB 0.234 19.130 19.000 -0.173 0.000 1.081 48 A HN 1.172 nan 8.150 nan 0.000 0.499 49 S N -0.265 115.368 115.700 -0.111 0.000 2.419 49 S HA -0.162 4.284 4.470 -0.041 0.000 0.233 49 S C 1.615 176.183 174.600 -0.052 0.000 1.016 49 S CA 1.630 59.790 58.200 -0.067 0.000 0.974 49 S CB -0.747 62.423 63.200 -0.050 0.000 0.786 49 S HN 1.443 nan 8.310 nan 0.000 0.492 50 S N 0.159 115.824 115.700 -0.059 0.000 2.562 50 S HA 0.442 4.887 4.470 -0.041 0.000 0.221 50 S C 1.698 176.271 174.600 -0.046 0.000 0.975 50 S CA 0.572 58.745 58.200 -0.045 0.000 0.918 50 S CB -0.522 62.650 63.200 -0.047 0.000 0.772 50 S HN 1.428 nan 8.310 nan 0.000 0.531 51 G N 0.825 109.592 108.800 -0.056 0.000 2.234 51 G HA2 -0.256 3.680 3.960 -0.041 0.000 0.235 51 G HA3 -0.256 3.680 3.960 -0.041 0.000 0.235 51 G C -0.009 174.854 174.900 -0.062 0.000 0.997 51 G CA 0.056 45.125 45.100 -0.053 0.000 0.623 51 G HN 0.681 nan 8.290 nan 0.000 0.514 52 L N 1.931 123.112 121.223 -0.071 0.000 2.490 52 L HA 0.508 4.823 4.340 -0.041 0.000 0.274 52 L C 0.472 177.285 176.870 -0.095 0.000 1.201 52 L CA -0.317 54.476 54.840 -0.078 0.000 0.869 52 L CB 0.844 42.853 42.059 -0.085 0.000 1.123 52 L HN 0.054 nan 8.230 nan 0.000 0.484 53 V N 6.825 126.686 119.914 -0.088 0.000 2.394 53 V HA 0.351 4.446 4.120 -0.041 0.000 0.282 53 V C 0.346 176.375 176.094 -0.107 0.000 1.031 53 V CA -0.429 61.815 62.300 -0.094 0.000 0.881 53 V CB 1.293 33.073 31.823 -0.071 0.000 0.982 53 V HN 0.620 nan 8.190 nan 0.000 0.451 54 L N 4.044 125.189 121.223 -0.130 0.000 2.332 54 L HA 0.629 4.945 4.340 -0.041 0.000 0.269 54 L C -0.321 176.483 176.870 -0.109 0.000 1.016 54 L CA -0.817 53.940 54.840 -0.139 0.000 0.809 54 L CB 1.630 43.580 42.059 -0.181 0.000 1.280 54 L HN 0.445 nan 8.230 nan 0.000 0.447 55 Q N 1.420 121.165 119.800 -0.091 0.000 2.341 55 Q HA 0.484 4.800 4.340 -0.041 0.000 0.268 55 Q C -0.571 175.414 176.000 -0.026 0.000 1.013 55 Q CA -0.527 55.245 55.803 -0.051 0.000 0.798 55 Q CB 2.019 30.736 28.738 -0.035 0.000 1.253 55 Q HN 0.674 nan 8.270 nan 0.000 0.457 56 A N 1.788 124.611 122.820 0.004 0.000 2.462 56 A HA 0.287 4.582 4.320 -0.041 0.000 0.243 56 A C 1.133 178.752 177.584 0.058 0.000 1.076 56 A CA 0.301 52.370 52.037 0.055 0.000 0.773 56 A CB 0.196 19.263 19.000 0.112 0.000 1.010 56 A HN 0.800 nan 8.150 nan 0.000 0.493 57 T N -1.345 113.262 114.554 0.089 0.000 3.014 57 T HA 0.325 4.651 4.350 -0.041 0.000 0.250 57 T C 0.562 175.321 174.700 0.098 0.000 1.060 57 T CA 0.806 62.965 62.100 0.097 0.000 1.040 57 T CB -0.014 68.937 68.868 0.137 0.000 0.971 57 T HN 0.922 nan 8.240 nan 0.000 0.497 58 T N 1.496 116.098 114.554 0.080 0.000 2.932 58 T HA 0.530 4.855 4.350 -0.041 0.000 0.318 58 T C -0.676 173.980 174.700 -0.073 0.000 1.265 58 T CA -0.322 61.797 62.100 0.032 0.000 1.036 58 T CB 1.782 70.691 68.868 0.068 0.000 1.209 58 T HN 0.432 nan 8.240 nan 0.000 0.484 59 S N 2.752 118.375 115.700 -0.129 0.000 2.624 59 S HA 0.408 4.853 4.470 -0.041 0.000 0.263 59 S C 1.179 175.619 174.600 -0.267 0.000 1.287 59 S CA -0.459 57.568 58.200 -0.288 0.000 0.990 59 S CB 0.064 63.140 63.200 -0.208 0.000 0.950 59 S HN 0.527 nan 8.310 nan 0.000 0.561 60 F N 1.000 120.748 119.950 -0.337 0.000 2.091 60 F HA -0.047 4.456 4.527 -0.041 0.000 0.299 60 F C 2.870 178.632 175.800 -0.063 0.000 1.103 60 F CA 1.253 58.964 58.000 -0.482 0.000 1.228 60 F CB -1.617 37.104 39.000 -0.464 0.000 0.984 60 F HN 0.757 nan 8.300 nan 0.000 0.477 61 A N -0.438 122.462 122.820 0.133 0.000 1.972 61 A HA -0.155 4.140 4.320 -0.041 0.000 0.219 61 A C 1.698 179.334 177.584 0.087 0.000 1.169 61 A CA 1.974 54.080 52.037 0.115 0.000 0.635 61 A CB -0.668 18.367 19.000 0.058 0.000 0.810 61 A HN 0.310 nan 8.150 nan 0.000 0.446 62 D N -1.372 119.056 120.400 0.048 0.000 2.339 62 D HA 0.088 4.704 4.640 -0.041 0.000 0.217 62 D C 0.319 176.639 176.300 0.033 0.000 1.050 62 D CA -0.040 53.981 54.000 0.035 0.000 0.856 62 D CB -0.469 40.340 40.800 0.015 0.000 0.922 62 D HN 0.331 nan 8.370 nan 0.000 0.518 63 C N 2.947 122.289 119.300 0.070 0.000 2.632 63 C HA 0.240 4.676 4.460 -0.041 0.000 0.415 63 C C -1.899 173.094 174.990 0.004 0.000 1.332 63 C CA -1.386 57.646 59.018 0.024 0.000 1.874 63 C CB -0.015 27.859 27.740 0.224 0.000 2.596 63 C HN 0.094 nan 8.230 nan 0.000 0.590 64 P HA 0.248 nan 4.420 nan 0.000 0.271 64 P C -2.668 174.619 177.300 -0.021 0.000 1.233 64 P CA -1.174 61.895 63.100 -0.051 0.000 0.789 64 P CB -0.409 31.262 31.700 -0.048 0.000 0.951 65 P HA 0.077 nan 4.420 nan 0.000 0.262 65 P C -0.488 176.811 177.300 -0.002 0.000 1.199 65 P CA 0.641 63.731 63.100 -0.017 0.000 0.763 65 P CB 0.089 31.780 31.700 -0.015 0.000 0.790 66 L N 3.561 124.775 121.223 -0.014 0.000 2.350 66 L HA 0.217 4.532 4.340 -0.041 0.000 0.275 66 L C 1.324 178.204 176.870 0.018 0.000 1.099 66 L CA -0.208 54.646 54.840 0.023 0.000 0.808 66 L CB 0.771 42.845 42.059 0.025 0.000 1.149 66 L HN 0.346 nan 8.230 nan 0.000 0.442 67 D N 1.126 121.558 120.400 0.053 0.000 2.240 67 D HA 0.041 4.656 4.640 -0.041 0.000 0.206 67 D C 0.106 176.473 176.300 0.112 0.000 0.963 67 D CA 1.125 55.164 54.000 0.065 0.000 0.863 67 D CB 0.746 41.596 40.800 0.083 0.000 0.973 67 D HN 0.150 nan 8.370 nan 0.000 0.501 68 V N 1.822 121.791 119.914 0.093 0.000 2.577 68 V HA 0.374 4.470 4.120 -0.041 0.000 0.303 68 V C -0.349 175.744 176.094 -0.002 0.000 1.042 68 V CA -0.822 61.524 62.300 0.078 0.000 0.872 68 V CB 2.798 34.640 31.823 0.033 0.000 0.998 68 V HN -0.056 nan 8.190 nan 0.000 0.423 69 I N 4.344 124.910 120.570 -0.007 0.000 2.530 69 I HA 0.735 4.880 4.170 -0.041 0.000 0.297 69 I C -0.956 175.137 176.117 -0.040 0.000 1.011 69 I CA -0.279 61.006 61.300 -0.025 0.000 1.107 69 I CB 1.535 39.536 38.000 0.002 0.000 1.285 69 I HN 0.791 nan 8.210 nan 0.000 0.436 70 C N 8.604 127.858 119.300 -0.077 0.000 2.481 70 C HA 0.563 4.998 4.460 -0.041 0.000 0.324 70 C C -0.823 174.285 174.990 0.196 0.000 1.170 70 C CA -0.678 58.358 59.018 0.030 0.000 1.361 70 C CB 0.698 28.375 27.740 -0.104 0.000 1.977 70 C HN 0.570 nan 8.230 nan 0.000 0.459 71 I N 8.668 129.378 120.570 0.235 0.000 2.307 71 I HA 0.358 4.503 4.170 -0.041 0.000 0.287 71 I C -1.770 174.545 176.117 0.330 0.000 1.054 71 I CA -2.598 58.877 61.300 0.292 0.000 1.218 71 I CB 0.686 38.804 38.000 0.197 0.000 1.398 71 I HN 0.496 nan 8.210 nan 0.000 0.475 72 P HA 0.245 nan 4.420 nan 0.000 0.274 72 P C 0.196 177.725 177.300 0.382 0.000 1.256 72 P CA 0.028 63.321 63.100 0.321 0.000 0.795 72 P CB 1.503 33.328 31.700 0.207 0.000 1.038 73 G N -1.785 107.173 108.800 0.263 0.000 2.857 73 G HA2 0.695 4.631 3.960 -0.041 0.000 0.217 73 G HA3 0.695 4.631 3.960 -0.041 0.000 0.217 73 G C -0.132 174.900 174.900 0.221 0.000 1.357 73 G CA -0.551 44.694 45.100 0.241 0.000 1.033 73 G HN 0.845 nan 8.290 nan 0.000 0.571 74 G N -2.871 105.990 108.800 0.101 0.000 2.371 74 G HA2 0.195 4.131 3.960 -0.041 0.000 0.663 74 G HA3 0.195 4.131 3.960 -0.041 0.000 0.663 74 G C 0.686 175.610 174.900 0.040 0.000 1.311 74 G CA 0.470 45.602 45.100 0.052 0.000 0.985 74 G HN 0.949 nan 8.290 nan 0.000 0.566 75 T N 0.542 115.108 114.554 0.020 0.000 2.737 75 T HA -0.043 4.282 4.350 -0.041 0.000 0.269 75 T C 2.495 177.226 174.700 0.051 0.000 1.040 75 T CA 2.688 64.795 62.100 0.011 0.000 1.142 75 T CB -0.566 68.309 68.868 0.012 0.000 0.861 75 T HN 1.533 nan 8.240 nan 0.000 0.456 76 G N 0.514 109.412 108.800 0.162 0.000 2.625 76 G HA2 -0.048 3.887 3.960 -0.041 0.000 0.214 76 G HA3 -0.048 3.887 3.960 -0.041 0.000 0.214 76 G C 1.552 176.470 174.900 0.030 0.000 1.132 76 G CA 0.190 45.420 45.100 0.217 0.000 0.782 76 G HN 0.430 nan 8.290 nan 0.000 0.538 77 V N 1.373 121.269 119.914 -0.029 0.000 2.407 77 V HA -0.102 3.993 4.120 -0.041 0.000 0.248 77 V C 3.081 179.078 176.094 -0.161 0.000 1.055 77 V CA 1.966 64.134 62.300 -0.220 0.000 1.049 77 V CB -0.753 30.976 31.823 -0.157 0.000 0.662 77 V HN 0.423 nan 8.190 nan 0.000 0.455 78 G N -0.307 108.437 108.800 -0.094 0.000 2.440 78 G HA2 -0.250 3.686 3.960 -0.041 0.000 0.218 78 G HA3 -0.250 3.686 3.960 -0.041 0.000 0.218 78 G C 1.776 176.648 174.900 -0.046 0.000 1.154 78 G CA 1.094 46.156 45.100 -0.062 0.000 0.767 78 G HN 0.610 nan 8.290 nan 0.000 0.552 79 A N 0.230 123.033 122.820 -0.028 0.000 1.902 79 A HA 0.079 4.374 4.320 -0.041 0.000 0.217 79 A C 2.355 179.930 177.584 -0.016 0.000 1.181 79 A CA 1.576 53.614 52.037 0.001 0.000 0.623 79 A CB -0.461 18.566 19.000 0.045 0.000 0.818 79 A HN 0.360 nan 8.150 nan 0.000 0.443 80 L N -0.607 120.562 121.223 -0.090 0.000 2.131 80 L HA -0.059 4.257 4.340 -0.041 0.000 0.210 80 L C 2.451 179.271 176.870 -0.083 0.000 1.092 80 L CA 1.651 56.425 54.840 -0.110 0.000 0.759 80 L CB -0.436 41.406 42.059 -0.362 0.000 0.903 80 L HN 0.417 nan 8.230 nan 0.000 0.435 81 M N -1.286 118.259 119.600 -0.091 0.000 2.549 81 M HA -0.132 4.323 4.480 -0.041 0.000 0.260 81 M C 0.705 176.980 176.300 -0.041 0.000 1.076 81 M CA 1.260 56.520 55.300 -0.068 0.000 1.090 81 M CB -0.066 32.493 32.600 -0.067 0.000 1.418 81 M HN 0.247 nan 8.290 nan 0.000 0.486 82 E N -0.664 119.520 120.200 -0.027 0.000 2.734 82 E HA 0.057 4.382 4.350 -0.041 0.000 0.211 82 E C -0.434 176.164 176.600 -0.003 0.000 0.991 82 E CA -0.150 56.241 56.400 -0.014 0.000 1.065 82 E CB 0.475 30.170 29.700 -0.008 0.000 1.047 82 E HN 0.146 nan 8.360 nan 0.000 0.470 83 D N 2.342 122.742 120.400 0.001 0.000 2.411 83 D HA 0.070 4.686 4.640 -0.041 0.000 0.225 83 D C -1.472 174.822 176.300 -0.011 0.000 1.156 83 D CA -2.329 51.681 54.000 0.017 0.000 0.874 83 D CB 1.409 42.247 40.800 0.063 0.000 1.034 83 D HN -0.049 nan 8.370 nan 0.000 0.502 84 P HA -0.138 nan 4.420 nan 0.000 0.221 84 P C 1.322 178.591 177.300 -0.053 0.000 1.150 84 P CA 0.699 63.780 63.100 -0.031 0.000 0.800 84 P CB 0.593 32.280 31.700 -0.022 0.000 0.787 85 Q N 0.121 119.890 119.800 -0.051 0.000 2.046 85 Q HA -0.115 4.200 4.340 -0.041 0.000 0.200 85 Q C 2.193 178.040 176.000 -0.256 0.000 0.975 85 Q CA 1.796 57.548 55.803 -0.086 0.000 0.836 85 Q CB -0.461 28.271 28.738 -0.010 0.000 0.896 85 Q HN 0.114 nan 8.270 nan 0.000 0.428 86 A N 0.662 123.349 122.820 -0.221 0.000 1.898 86 A HA -0.119 4.177 4.320 -0.041 0.000 0.216 86 A C 2.051 179.527 177.584 -0.180 0.000 1.181 86 A CA 0.966 52.809 52.037 -0.324 0.000 0.620 86 A CB -0.617 18.400 19.000 0.029 0.000 0.819 86 A HN 0.412 nan 8.150 nan 0.000 0.442 87 L N -0.837 120.326 121.223 -0.101 0.000 2.093 87 L HA -0.160 4.155 4.340 -0.041 0.000 0.208 87 L C 3.066 179.883 176.870 -0.088 0.000 1.085 87 L CA 0.976 55.772 54.840 -0.073 0.000 0.755 87 L CB -0.579 41.446 42.059 -0.056 0.000 0.904 87 L HN 0.436 nan 8.230 nan 0.000 0.435 88 A N -0.000 122.760 122.820 -0.100 0.000 1.898 88 A HA -0.255 4.041 4.320 -0.041 0.000 0.216 88 A C 2.172 179.691 177.584 -0.107 0.000 1.181 88 A CA 1.373 53.355 52.037 -0.092 0.000 0.620 88 A CB -0.765 18.191 19.000 -0.074 0.000 0.819 88 A HN 0.402 nan 8.150 nan 0.000 0.442 89 F N 0.792 120.546 119.950 -0.326 0.000 2.102 89 F HA -0.170 4.331 4.527 -0.044 0.000 0.298 89 F C 1.926 177.605 175.800 -0.201 0.000 1.105 89 F CA 1.833 59.629 58.000 -0.340 0.000 1.239 89 F CB -0.259 38.289 39.000 -0.753 0.000 0.991 89 F HN 0.183 nan 8.300 nan 0.000 0.474 90 I N 0.378 120.853 120.570 -0.160 0.000 2.179 90 I HA -0.306 3.840 4.170 -0.041 0.000 0.242 90 I C 2.528 178.515 176.117 -0.216 0.000 1.088 90 I CA 1.433 62.624 61.300 -0.181 0.000 1.357 90 I CB -0.530 37.456 38.000 -0.023 0.000 1.051 90 I HN 0.098 nan 8.210 nan 0.000 0.409 91 R N 0.484 120.887 120.500 -0.162 0.000 2.105 91 R HA -0.239 4.076 4.340 -0.041 0.000 0.239 91 R C 2.283 178.478 176.300 -0.175 0.000 1.135 91 R CA 1.623 57.639 56.100 -0.140 0.000 0.967 91 R CB -0.526 29.713 30.300 -0.103 0.000 0.861 91 R HN 0.554 nan 8.270 nan 0.000 0.442 92 Q N 0.658 120.321 119.800 -0.228 0.000 2.119 92 Q HA -0.167 4.148 4.340 -0.041 0.000 0.201 92 Q C 1.756 177.593 176.000 -0.272 0.000 0.972 92 Q CA 1.182 56.851 55.803 -0.222 0.000 0.847 92 Q CB 0.185 28.797 28.738 -0.209 0.000 0.903 92 Q HN 0.323 nan 8.270 nan 0.000 0.433 93 Q N -0.062 119.487 119.800 -0.418 0.000 2.137 93 Q HA 0.038 4.353 4.340 -0.041 0.000 0.198 93 Q C 2.007 177.877 176.000 -0.215 0.000 0.960 93 Q CA 1.225 56.811 55.803 -0.361 0.000 0.847 93 Q CB -0.130 28.287 28.738 -0.535 0.000 0.915 93 Q HN 0.504 nan 8.270 nan 0.000 0.448 94 A N 1.066 123.770 122.820 -0.194 0.000 2.067 94 A HA 0.009 4.305 4.320 -0.041 0.000 0.219 94 A C 2.264 179.780 177.584 -0.114 0.000 1.158 94 A CA 1.354 53.313 52.037 -0.130 0.000 0.661 94 A CB -0.411 18.522 19.000 -0.110 0.000 0.801 94 A HN 0.322 nan 8.150 nan 0.000 0.452 95 A N -0.622 122.127 122.820 -0.119 0.000 1.978 95 A HA -0.121 4.174 4.320 -0.041 0.000 0.220 95 A C 2.210 179.739 177.584 -0.092 0.000 1.170 95 A CA 1.566 53.544 52.037 -0.097 0.000 0.636 95 A CB -0.223 18.721 19.000 -0.094 0.000 0.810 95 A HN 0.481 nan 8.150 nan 0.000 0.448 96 R N -1.960 118.481 120.500 -0.097 0.000 2.521 96 R HA 0.320 4.636 4.340 -0.041 0.000 0.289 96 R C 0.469 176.714 176.300 -0.091 0.000 0.936 96 R CA 0.446 56.494 56.100 -0.088 0.000 1.089 96 R CB 0.366 30.621 30.300 -0.075 0.000 1.348 96 R HN 0.401 nan 8.270 nan 0.000 0.536 97 A N 1.308 124.072 122.820 -0.094 0.000 2.531 97 A HA -0.017 4.279 4.320 -0.041 0.000 0.236 97 A C 1.163 178.676 177.584 -0.118 0.000 1.062 97 A CA 0.066 52.056 52.037 -0.078 0.000 0.760 97 A CB 0.428 19.391 19.000 -0.061 0.000 0.995 97 A HN 0.151 nan 8.150 nan 0.000 0.501 98 R N 0.650 121.067 120.500 -0.137 0.000 2.092 98 R HA -0.021 4.294 4.340 -0.041 0.000 0.231 98 R C -0.764 175.195 176.300 -0.569 0.000 1.119 98 R CA 1.554 57.444 56.100 -0.349 0.000 0.970 98 R CB -0.272 29.813 30.300 -0.359 0.000 0.864 98 R HN 0.726 nan 8.270 nan 0.000 0.440 99 Y N -1.433 118.831 120.300 -0.060 0.000 2.373 99 Y HA 0.465 4.989 4.550 -0.042 0.000 0.336 99 Y C -0.965 174.886 175.900 -0.082 0.000 0.979 99 Y CA -1.204 56.852 58.100 -0.072 0.000 1.080 99 Y CB 2.352 40.775 38.460 -0.062 0.000 1.190 99 Y HN -0.386 nan 8.280 nan 0.000 0.446 100 V N 3.359 123.296 119.914 0.037 0.000 2.378 100 V HA 0.672 4.768 4.120 -0.041 0.000 0.288 100 V C -0.273 175.794 176.094 -0.045 0.000 1.016 100 V CA -0.541 61.751 62.300 -0.013 0.000 0.840 100 V CB 1.538 33.336 31.823 -0.042 0.000 0.994 100 V HN 0.896 nan 8.190 nan 0.000 0.431 101 T N 1.311 115.839 114.554 -0.043 0.000 2.883 101 T HA 0.913 5.239 4.350 -0.041 0.000 0.296 101 T C -0.454 174.271 174.700 0.041 0.000 1.117 101 T CA -0.348 61.683 62.100 -0.115 0.000 1.006 101 T CB 2.291 71.009 68.868 -0.249 0.000 1.191 101 T HN 0.954 nan 8.240 nan 0.000 0.508 102 S N -0.278 115.479 115.700 0.095 0.000 2.588 102 S HA 0.752 5.197 4.470 -0.041 0.000 0.269 102 S C -1.599 173.214 174.600 0.354 0.000 1.157 102 S CA -0.823 57.510 58.200 0.222 0.000 0.824 102 S CB 1.350 64.627 63.200 0.129 0.000 1.126 102 S HN 1.014 nan 8.310 nan 0.000 0.464 103 V N 1.013 121.113 119.914 0.310 0.000 2.656 103 V HA 0.569 4.665 4.120 -0.041 0.000 0.307 103 V C 0.855 177.079 176.094 0.216 0.000 1.051 103 V CA -0.356 62.116 62.300 0.286 0.000 0.893 103 V CB 0.280 32.246 31.823 0.238 0.000 0.999 103 V HN 1.482 nan 8.190 nan 0.000 0.426 104 C N 2.344 121.776 119.300 0.219 0.000 0.168 104 C HA -0.289 4.146 4.460 -0.041 0.000 0.017 104 C C 2.561 177.638 174.990 0.145 0.000 0.171 104 C CA 1.530 60.683 59.018 0.225 0.000 0.499 104 C CB -1.770 26.118 27.740 0.246 0.000 3.212 104 C HN 1.216 nan 8.230 nan 0.000 1.118 105 T N -0.057 114.526 114.554 0.049 0.000 3.160 105 T HA 0.276 4.602 4.350 -0.041 0.000 0.257 105 T C 1.389 176.079 174.700 -0.017 0.000 1.147 105 T CA 1.655 63.718 62.100 -0.063 0.000 1.064 105 T CB -0.556 68.127 68.868 -0.308 0.000 0.949 105 T HN 1.319 nan 8.240 nan 0.000 0.526 106 G N 2.223 111.066 108.800 0.072 0.000 2.475 106 G HA2 -0.253 3.682 3.960 -0.041 0.000 0.220 106 G HA3 -0.253 3.682 3.960 -0.041 0.000 0.220 106 G C 1.848 176.777 174.900 0.049 0.000 1.125 106 G CA 1.131 46.286 45.100 0.091 0.000 0.755 106 G HN 0.731 nan 8.290 nan 0.000 0.565 107 S N 0.467 116.195 115.700 0.047 0.000 2.423 107 S HA 0.053 4.499 4.470 -0.041 0.000 0.231 107 S C 2.221 176.811 174.600 -0.017 0.000 1.014 107 S CA 0.794 59.004 58.200 0.017 0.000 0.965 107 S CB -0.286 62.923 63.200 0.016 0.000 0.785 107 S HN 0.330 nan 8.310 nan 0.000 0.495 108 L N 1.071 122.274 121.223 -0.034 0.000 2.201 108 L HA -0.002 4.314 4.340 -0.041 0.000 0.212 108 L C 2.489 179.325 176.870 -0.056 0.000 1.105 108 L CA 0.544 55.352 54.840 -0.052 0.000 0.775 108 L CB -0.729 41.285 42.059 -0.075 0.000 0.913 108 L HN 0.246 nan 8.230 nan 0.000 0.440 109 V N 0.181 120.061 119.914 -0.057 0.000 2.307 109 V HA -0.257 3.838 4.120 -0.041 0.000 0.245 109 V C 2.447 178.518 176.094 -0.038 0.000 1.045 109 V CA 1.450 63.714 62.300 -0.061 0.000 1.024 109 V CB -0.427 31.349 31.823 -0.079 0.000 0.651 109 V HN 0.328 nan 8.190 nan 0.000 0.449 110 L N 0.738 121.948 121.223 -0.022 0.000 2.043 110 L HA -0.164 4.152 4.340 -0.041 0.000 0.212 110 L C 2.675 179.524 176.870 -0.034 0.000 1.075 110 L CA 1.938 56.764 54.840 -0.024 0.000 0.752 110 L CB -1.284 40.765 42.059 -0.017 0.000 0.891 110 L HN 0.492 nan 8.230 nan 0.000 0.432 111 G N -0.502 108.276 108.800 -0.036 0.000 2.421 111 G HA2 -0.240 3.696 3.960 -0.041 0.000 0.216 111 G HA3 -0.240 3.696 3.960 -0.041 0.000 0.216 111 G C 1.760 176.636 174.900 -0.039 0.000 1.171 111 G CA 0.782 45.859 45.100 -0.039 0.000 0.775 111 G HN 0.479 nan 8.290 nan 0.000 0.543 112 A N 0.934 123.729 122.820 -0.041 0.000 2.019 112 A HA 0.330 4.625 4.320 -0.041 0.000 0.219 112 A C 2.586 180.145 177.584 -0.041 0.000 1.164 112 A CA 1.962 53.975 52.037 -0.041 0.000 0.644 112 A CB -0.479 18.494 19.000 -0.045 0.000 0.805 112 A HN 0.817 nan 8.150 nan 0.000 0.449 113 A N -1.711 121.083 122.820 -0.043 0.000 2.235 113 A HA 0.405 4.700 4.320 -0.041 0.000 0.208 113 A C 1.743 179.299 177.584 -0.046 0.000 1.172 113 A CA 1.159 53.168 52.037 -0.046 0.000 0.786 113 A CB -0.986 17.984 19.000 -0.049 0.000 0.804 113 A HN 1.872 nan 8.150 nan 0.000 0.479 114 G N -1.315 107.460 108.800 -0.042 0.000 2.136 114 G HA2 -0.234 3.702 3.960 -0.041 0.000 0.242 114 G HA3 -0.234 3.702 3.960 -0.041 0.000 0.242 114 G C 0.529 175.404 174.900 -0.042 0.000 0.989 114 G CA 0.441 45.517 45.100 -0.040 0.000 0.682 114 G HN 0.517 nan 8.290 nan 0.000 0.522 115 L N -0.566 120.631 121.223 -0.043 0.000 2.607 115 L HA 0.410 4.725 4.340 -0.041 0.000 0.228 115 L C 2.070 178.915 176.870 -0.042 0.000 1.123 115 L CA 0.093 54.906 54.840 -0.045 0.000 0.890 115 L CB 0.130 42.160 42.059 -0.048 0.000 1.103 115 L HN 0.272 nan 8.230 nan 0.000 0.468 116 L N -0.784 120.416 121.223 -0.039 0.000 2.693 116 L HA 0.163 4.479 4.340 -0.041 0.000 0.235 116 L C 0.723 177.573 176.870 -0.034 0.000 1.127 116 L CA -0.173 54.644 54.840 -0.038 0.000 0.914 116 L CB 0.195 42.229 42.059 -0.040 0.000 1.193 116 L HN 0.168 nan 8.230 nan 0.000 0.502 117 Q N 1.364 121.144 119.800 -0.033 0.000 2.271 117 Q HA 0.255 4.571 4.340 -0.041 0.000 0.273 117 Q C 1.181 177.166 176.000 -0.026 0.000 1.051 117 Q CA 1.107 56.893 55.803 -0.028 0.000 0.901 117 Q CB 0.675 29.397 28.738 -0.027 0.000 1.174 117 Q HN 0.347 nan 8.270 nan 0.000 0.385 118 G N 3.256 112.043 108.800 -0.023 0.000 2.168 118 G HA2 -0.244 3.691 3.960 -0.041 0.000 0.257 118 G HA3 -0.244 3.691 3.960 -0.041 0.000 0.257 118 G C -0.380 174.508 174.900 -0.020 0.000 0.997 118 G CA 0.339 45.428 45.100 -0.019 0.000 0.708 118 G HN 0.497 nan 8.290 nan 0.000 0.520 119 K N 0.376 120.762 120.400 -0.024 0.000 2.159 119 K HA 0.410 4.705 4.320 -0.041 0.000 0.266 119 K C 0.755 177.342 176.600 -0.022 0.000 0.975 119 K CA -0.822 55.450 56.287 -0.025 0.000 0.865 119 K CB 1.264 33.746 32.500 -0.031 0.000 1.087 119 K HN 0.326 nan 8.250 nan 0.000 0.446 120 R N 0.975 121.466 120.500 -0.016 0.000 2.489 120 R HA 0.346 4.661 4.340 -0.041 0.000 0.287 120 R C -0.129 176.162 176.300 -0.016 0.000 1.053 120 R CA 0.072 56.166 56.100 -0.010 0.000 1.036 120 R CB 0.544 30.846 30.300 0.002 0.000 0.966 120 R HN 0.698 nan 8.270 nan 0.000 0.432 121 A N 1.830 124.636 122.820 -0.023 0.000 2.612 121 A HA 0.560 4.856 4.320 -0.041 0.000 0.293 121 A C -0.892 176.668 177.584 -0.041 0.000 1.075 121 A CA -0.586 51.434 52.037 -0.029 0.000 0.680 121 A CB 2.262 21.234 19.000 -0.046 0.000 1.279 121 A HN 0.552 nan 8.150 nan 0.000 0.411 122 T N -0.835 113.716 114.554 -0.005 0.000 2.858 122 T HA 0.879 5.205 4.350 -0.041 0.000 0.285 122 T C -0.296 174.406 174.700 0.003 0.000 1.052 122 T CA 0.405 62.517 62.100 0.020 0.000 1.009 122 T CB 1.888 70.875 68.868 0.199 0.000 1.241 122 T HN 1.506 nan 8.240 nan 0.000 0.542 123 T N -0.597 113.999 114.554 0.071 0.000 2.665 123 T HA 0.317 4.643 4.350 -0.041 0.000 0.303 123 T C -1.500 173.389 174.700 0.316 0.000 1.334 123 T CA -0.601 61.585 62.100 0.143 0.000 1.011 123 T CB 0.667 69.564 68.868 0.049 0.000 1.573 123 T HN 0.706 nan 8.240 nan 0.000 0.492 124 H N 2.104 121.304 119.070 0.217 0.000 3.001 124 H HA 0.011 4.543 4.556 -0.041 0.000 0.334 124 H C 1.538 177.060 175.328 0.323 0.000 1.034 124 H CA 0.924 57.134 56.048 0.270 0.000 1.420 124 H CB 0.395 30.282 29.762 0.209 0.000 1.405 124 H HN 0.770 nan 8.280 nan 0.000 0.593 125 W N 4.323 125.648 121.300 0.040 0.000 2.350 125 W HA -0.158 4.484 4.660 -0.029 0.000 0.289 125 W C 1.149 177.831 176.519 0.272 0.000 1.215 125 W CA 0.954 58.394 57.345 0.158 0.000 1.236 125 W CB -1.108 28.342 29.460 -0.018 0.000 1.130 125 W HN 0.606 nan 8.180 nan 0.000 0.541 126 A N -0.108 122.363 122.820 -0.582 0.000 2.168 126 A HA -0.065 4.231 4.320 -0.041 0.000 0.215 126 A C 0.953 178.207 177.584 -0.549 0.000 1.152 126 A CA 0.861 52.345 52.037 -0.921 0.000 0.716 126 A CB -0.986 17.282 19.000 -1.221 0.000 0.794 126 A HN 0.460 nan 8.150 nan 0.000 0.465 127 Y N -2.823 117.482 120.300 0.008 0.000 2.641 127 Y HA 0.191 4.705 4.550 -0.059 0.000 0.248 127 Y C 1.665 177.621 175.900 0.093 0.000 1.170 127 Y CA -0.524 57.592 58.100 0.027 0.000 1.201 127 Y CB -0.166 38.289 38.460 -0.010 0.000 1.232 127 Y HN 0.450 nan 8.280 nan 0.000 0.537 128 H N 1.781 120.961 119.070 0.183 0.000 2.456 128 H HA -0.133 4.400 4.556 -0.038 0.000 0.296 128 H C 1.560 176.949 175.328 0.102 0.000 1.079 128 H CA 1.829 57.970 56.048 0.154 0.000 1.322 128 H CB 0.408 30.300 29.762 0.216 0.000 1.388 128 H HN 0.697 nan 8.280 nan 0.000 0.538 129 E N 0.573 120.888 120.200 0.192 0.000 2.409 129 E HA -0.103 4.223 4.350 -0.041 0.000 0.198 129 E C 1.604 178.239 176.600 0.058 0.000 1.024 129 E CA 0.458 56.928 56.400 0.117 0.000 0.861 129 E CB -0.225 29.533 29.700 0.098 0.000 0.788 129 E HN 0.457 nan 8.360 nan 0.000 0.521 130 L N 0.556 121.810 121.223 0.051 0.000 2.591 130 L HA 0.101 4.416 4.340 -0.041 0.000 0.228 130 L C 2.054 178.912 176.870 -0.021 0.000 1.133 130 L CA -0.071 54.784 54.840 0.025 0.000 0.880 130 L CB -0.128 41.966 42.059 0.057 0.000 1.033 130 L HN 0.168 nan 8.230 nan 0.000 0.450 131 L N 0.070 121.253 121.223 -0.066 0.000 2.023 131 L HA -0.100 4.216 4.340 -0.041 0.000 0.205 131 L C 2.925 179.760 176.870 -0.059 0.000 1.073 131 L CA 1.235 56.015 54.840 -0.100 0.000 0.745 131 L CB -0.594 41.337 42.059 -0.213 0.000 0.900 131 L HN 0.251 nan 8.230 nan 0.000 0.435 132 A N 0.483 123.280 122.820 -0.038 0.000 1.908 132 A HA -0.141 4.155 4.320 -0.041 0.000 0.218 132 A C -0.062 177.513 177.584 -0.015 0.000 1.181 132 A CA 1.770 53.796 52.037 -0.017 0.000 0.627 132 A CB -1.892 17.111 19.000 0.004 0.000 0.818 132 A HN 0.293 nan 8.150 nan 0.000 0.445 133 P HA -0.074 nan 4.420 nan 0.000 0.222 133 P C 0.812 178.100 177.300 -0.019 0.000 1.147 133 P CA 0.798 63.891 63.100 -0.013 0.000 0.790 133 P CB -0.080 31.613 31.700 -0.011 0.000 0.780 134 L N -2.502 118.706 121.223 -0.025 0.000 2.629 134 L HA 0.324 4.639 4.340 -0.041 0.000 0.230 134 L C 1.471 178.323 176.870 -0.030 0.000 1.151 134 L CA 0.487 55.310 54.840 -0.029 0.000 0.924 134 L CB -0.759 41.278 42.059 -0.035 0.000 1.137 134 L HN 0.110 nan 8.230 nan 0.000 0.457 135 G N -0.046 108.738 108.800 -0.026 0.000 2.175 135 G HA2 -0.272 3.663 3.960 -0.041 0.000 0.244 135 G HA3 -0.272 3.663 3.960 -0.041 0.000 0.244 135 G C 0.439 175.323 174.900 -0.026 0.000 0.982 135 G CA -0.006 45.079 45.100 -0.024 0.000 0.641 135 G HN 0.493 nan 8.290 nan 0.000 0.527 136 A N -0.071 122.728 122.820 -0.035 0.000 2.351 136 A HA 0.695 4.990 4.320 -0.041 0.000 0.257 136 A C 0.555 178.119 177.584 -0.032 0.000 1.087 136 A CA -0.065 51.948 52.037 -0.040 0.000 0.798 136 A CB 0.300 19.263 19.000 -0.062 0.000 1.033 136 A HN 0.791 nan 8.150 nan 0.000 0.488 137 I N 3.040 123.595 120.570 -0.025 0.000 2.294 137 I HA 0.200 4.345 4.170 -0.041 0.000 0.295 137 I C -2.112 173.993 176.117 -0.020 0.000 1.098 137 I CA -1.662 59.631 61.300 -0.012 0.000 1.277 137 I CB 0.966 38.965 38.000 -0.002 0.000 1.434 137 I HN 0.357 nan 8.210 nan 0.000 0.498 138 P HA 0.187 nan 4.420 nan 0.000 0.276 138 P C -0.729 176.588 177.300 0.028 0.000 1.235 138 P CA -0.108 62.964 63.100 -0.046 0.000 0.772 138 P CB 1.104 32.783 31.700 -0.035 0.000 0.871 139 V N 4.355 124.297 119.914 0.047 0.000 2.588 139 V HA 0.234 4.329 4.120 -0.041 0.000 0.304 139 V C 0.060 176.185 176.094 0.052 0.000 1.042 139 V CA -0.579 61.754 62.300 0.054 0.000 0.877 139 V CB 1.682 33.541 31.823 0.059 0.000 0.996 139 V HN 0.553 nan 8.190 nan 0.000 0.425 140 H N 4.079 123.218 119.070 0.114 0.000 2.788 140 H HA 0.526 5.058 4.556 -0.041 0.000 0.254 140 H C -0.363 174.993 175.328 0.047 0.000 1.541 140 H CA -0.019 56.036 56.048 0.013 0.000 1.295 140 H CB 0.568 30.262 29.762 -0.113 0.000 1.592 140 H HN 0.695 nan 8.280 nan 0.000 0.545 141 E N 0.551 120.850 120.200 0.166 0.000 2.393 141 E HA 0.306 4.631 4.350 -0.041 0.000 0.273 141 E C 0.583 177.265 176.600 0.136 0.000 0.918 141 E CA -0.881 55.595 56.400 0.127 0.000 0.773 141 E CB 2.392 32.153 29.700 0.102 0.000 1.275 141 E HN 0.283 nan 8.360 nan 0.000 0.451 142 R N -0.094 120.478 120.500 0.120 0.000 2.081 142 R HA 0.010 4.325 4.340 -0.041 0.000 0.235 142 R C 0.259 176.657 176.300 0.164 0.000 1.131 142 R CA 0.933 57.113 56.100 0.133 0.000 0.960 142 R CB 0.110 30.478 30.300 0.113 0.000 0.856 142 R HN 0.148 nan 8.270 nan 0.000 0.436 143 V N 1.373 121.379 119.914 0.154 0.000 2.525 143 V HA 0.255 4.351 4.120 -0.041 0.000 0.299 143 V C -0.619 175.537 176.094 0.104 0.000 1.034 143 V CA -0.747 61.652 62.300 0.165 0.000 0.863 143 V CB 2.200 34.151 31.823 0.213 0.000 0.999 143 V HN -0.167 nan 8.190 nan 0.000 0.423 144 V N 5.388 125.347 119.914 0.075 0.000 2.398 144 V HA 0.572 4.667 4.120 -0.041 0.000 0.286 144 V C 0.053 176.151 176.094 0.006 0.000 1.026 144 V CA -0.636 61.691 62.300 0.045 0.000 0.868 144 V CB 1.725 33.577 31.823 0.048 0.000 0.982 144 V HN 0.861 nan 8.190 nan 0.000 0.443 145 R N 2.934 123.439 120.500 0.008 0.000 2.494 145 R HA 0.533 4.849 4.340 -0.041 0.000 0.305 145 R C -1.470 174.827 176.300 -0.004 0.000 0.959 145 R CA -0.479 55.616 56.100 -0.008 0.000 0.864 145 R CB 1.313 31.617 30.300 0.006 0.000 1.159 145 R HN 0.736 nan 8.270 nan 0.000 0.446 146 D N 3.585 123.976 120.400 -0.016 0.000 2.421 146 D HA 0.313 4.929 4.640 -0.041 0.000 0.254 146 D C 0.541 176.825 176.300 -0.025 0.000 1.238 146 D CA 0.828 54.818 54.000 -0.016 0.000 0.919 146 D CB 1.363 42.152 40.800 -0.019 0.000 1.152 146 D HN 0.795 nan 8.370 nan 0.000 0.552 147 G N 4.750 113.537 108.800 -0.022 0.000 2.591 147 G HA2 -0.351 3.585 3.960 -0.041 0.000 0.298 147 G HA3 -0.351 3.585 3.960 -0.041 0.000 0.298 147 G C 0.626 175.505 174.900 -0.036 0.000 1.195 147 G CA 0.129 45.208 45.100 -0.035 0.000 0.989 147 G HN 0.540 nan 8.290 nan 0.000 0.551 148 N N 0.541 119.198 118.700 -0.071 0.000 2.320 148 N HA 0.327 5.043 4.740 -0.041 0.000 0.237 148 N C 0.102 175.594 175.510 -0.030 0.000 1.129 148 N CA -0.052 52.960 53.050 -0.063 0.000 0.854 148 N CB 0.369 38.688 38.487 -0.279 0.000 1.083 148 N HN 0.521 nan 8.380 nan 0.000 0.504 149 L N 1.071 122.268 121.223 -0.044 0.000 2.281 149 L HA 0.391 4.707 4.340 -0.041 0.000 0.285 149 L C -1.119 175.702 176.870 -0.082 0.000 1.074 149 L CA -0.243 54.563 54.840 -0.057 0.000 0.817 149 L CB 0.371 42.398 42.059 -0.054 0.000 1.168 149 L HN -0.089 nan 8.230 nan 0.000 0.434 150 L N 4.845 125.970 121.223 -0.163 0.000 2.372 150 L HA 0.574 4.889 4.340 -0.041 0.000 0.274 150 L C -0.104 176.577 176.870 -0.316 0.000 0.988 150 L CA -0.236 54.435 54.840 -0.281 0.000 0.833 150 L CB 1.963 43.711 42.059 -0.519 0.000 1.236 150 L HN 0.716 nan 8.230 nan 0.000 0.410 151 T N -0.624 113.847 114.554 -0.139 0.000 2.779 151 T HA 0.813 5.138 4.350 -0.041 0.000 0.280 151 T C 0.132 174.895 174.700 0.105 0.000 0.987 151 T CA -0.726 61.364 62.100 -0.017 0.000 0.966 151 T CB 1.659 70.535 68.868 0.013 0.000 0.933 151 T HN 0.655 nan 8.240 nan 0.000 0.442 152 G N 0.818 109.780 108.800 0.270 0.000 2.356 152 G HA2 0.539 4.474 3.960 -0.041 0.000 0.322 152 G HA3 0.539 4.474 3.960 -0.041 0.000 0.322 152 G C 0.814 175.867 174.900 0.256 0.000 1.125 152 G CA -0.565 44.744 45.100 0.348 0.000 0.885 152 G HN 0.959 nan 8.290 nan 0.000 0.467 153 G N 1.333 110.268 108.800 0.223 0.000 2.404 153 G HA2 0.334 4.270 3.960 -0.041 0.000 0.214 153 G HA3 0.334 4.270 3.960 -0.041 0.000 0.214 153 G C 0.872 175.895 174.900 0.206 0.000 1.189 153 G CA 0.938 46.170 45.100 0.219 0.000 0.789 153 G HN 0.960 nan 8.290 nan 0.000 0.533 154 G N -1.117 107.790 108.800 0.178 0.000 2.597 154 G HA2 0.442 4.377 3.960 -0.041 0.000 0.317 154 G HA3 0.442 4.377 3.960 -0.041 0.000 0.317 154 G C 0.680 175.673 174.900 0.156 0.000 1.230 154 G CA -0.434 44.764 45.100 0.162 0.000 0.996 154 G HN 0.161 nan 8.290 nan 0.000 0.490 155 I N -0.414 120.247 120.570 0.152 0.000 2.264 155 I HA -0.155 3.991 4.170 -0.041 0.000 0.248 155 I C 2.402 178.557 176.117 0.063 0.000 1.111 155 I CA 2.092 63.464 61.300 0.120 0.000 1.382 155 I CB 0.262 38.332 38.000 0.115 0.000 1.060 155 I HN 0.520 nan 8.210 nan 0.000 0.418 156 T N -2.107 112.478 114.554 0.052 0.000 3.186 156 T HA 0.420 4.745 4.350 -0.041 0.000 0.257 156 T C 1.518 176.197 174.700 -0.035 0.000 1.029 156 T CA 0.205 62.306 62.100 0.000 0.000 0.916 156 T CB 0.308 69.193 68.868 0.028 0.000 1.041 156 T HN 0.295 nan 8.240 nan 0.000 0.562 157 A N 1.702 124.523 122.820 0.001 0.000 1.978 157 A HA 0.205 4.500 4.320 -0.041 0.000 0.220 157 A C 2.499 179.882 177.584 -0.335 0.000 1.170 157 A CA 1.488 53.524 52.037 -0.001 0.000 0.636 157 A CB -1.415 17.682 19.000 0.161 0.000 0.810 157 A HN 0.614 nan 8.150 nan 0.000 0.448 158 G N 0.006 108.460 108.800 -0.577 0.000 2.448 158 G HA2 -0.155 3.780 3.960 -0.041 0.000 0.219 158 G HA3 -0.155 3.780 3.960 -0.041 0.000 0.219 158 G C 1.461 175.922 174.900 -0.732 0.000 1.127 158 G CA 1.014 45.368 45.100 -1.244 0.000 0.766 158 G HN 0.516 nan 8.290 nan 0.000 0.552 159 I N 0.967 121.299 120.570 -0.398 0.000 2.179 159 I HA -0.145 4.000 4.170 -0.041 0.000 0.242 159 I C 2.260 178.212 176.117 -0.275 0.000 1.088 159 I CA 1.244 62.328 61.300 -0.360 0.000 1.357 159 I CB -0.201 37.531 38.000 -0.447 0.000 1.051 159 I HN 0.051 nan 8.210 nan 0.000 0.409 160 D N 1.163 121.476 120.400 -0.145 0.000 2.084 160 D HA -0.175 4.441 4.640 -0.041 0.000 0.196 160 D C 2.082 178.427 176.300 0.074 0.000 0.985 160 D CA 1.565 55.591 54.000 0.043 0.000 0.826 160 D CB -0.420 40.454 40.800 0.122 0.000 0.978 160 D HN 0.508 nan 8.370 nan 0.000 0.456 161 F N 0.485 120.464 119.950 0.049 0.000 2.407 161 F HA 0.206 4.707 4.527 -0.042 0.000 0.299 161 F C 2.167 177.966 175.800 -0.001 0.000 1.097 161 F CA 0.511 58.529 58.000 0.030 0.000 1.422 161 F CB -0.424 38.598 39.000 0.037 0.000 1.067 161 F HN -0.132 nan 8.300 nan 0.000 0.539 162 A N 1.990 124.843 122.820 0.054 0.000 1.940 162 A HA -0.094 4.201 4.320 -0.041 0.000 0.219 162 A C 2.262 179.877 177.584 0.051 0.000 1.176 162 A CA 1.730 53.804 52.037 0.062 0.000 0.631 162 A CB -1.119 17.855 19.000 -0.042 0.000 0.814 162 A HN 0.573 nan 8.150 nan 0.000 0.446 163 L N -1.034 120.215 121.223 0.042 0.000 2.141 163 L HA -0.125 4.191 4.340 -0.041 0.000 0.209 163 L C 2.732 179.645 176.870 0.071 0.000 1.094 163 L CA 1.545 56.419 54.840 0.057 0.000 0.763 163 L CB -0.791 41.314 42.059 0.076 0.000 0.908 163 L HN 0.325 nan 8.230 nan 0.000 0.437 164 T N 0.390 114.998 114.554 0.090 0.000 2.708 164 T HA -0.144 4.182 4.350 -0.041 0.000 0.266 164 T C 1.980 176.688 174.700 0.014 0.000 1.037 164 T CA 1.209 63.352 62.100 0.071 0.000 1.146 164 T CB -0.224 68.703 68.868 0.099 0.000 0.865 164 T HN 0.187 nan 8.240 nan 0.000 0.435 165 L N 0.836 122.041 121.223 -0.031 0.000 2.042 165 L HA -0.126 4.189 4.340 -0.041 0.000 0.210 165 L C 3.090 179.923 176.870 -0.063 0.000 1.076 165 L CA 1.275 55.995 54.840 -0.200 0.000 0.749 165 L CB -0.805 41.102 42.059 -0.252 0.000 0.893 165 L HN 0.246 nan 8.230 nan 0.000 0.432 166 A N 0.259 123.109 122.820 0.051 0.000 1.908 166 A HA -0.230 4.066 4.320 -0.041 0.000 0.218 166 A C 2.537 180.235 177.584 0.191 0.000 1.181 166 A CA 2.009 54.148 52.037 0.171 0.000 0.627 166 A CB -0.742 18.318 19.000 0.099 0.000 0.818 166 A HN 0.424 nan 8.150 nan 0.000 0.445 167 A N -0.564 122.319 122.820 0.104 0.000 1.930 167 A HA -0.132 4.163 4.320 -0.041 0.000 0.217 167 A C 1.940 179.571 177.584 0.079 0.000 1.175 167 A CA 1.591 53.685 52.037 0.095 0.000 0.627 167 A CB -0.396 18.646 19.000 0.070 0.000 0.815 167 A HN 0.661 nan 8.150 nan 0.000 0.443 168 E N -0.397 119.833 120.200 0.050 0.000 2.122 168 E HA 0.022 4.348 4.350 -0.041 0.000 0.190 168 E C 1.877 178.479 176.600 0.005 0.000 0.977 168 E CA 0.584 57.015 56.400 0.051 0.000 0.820 168 E CB -0.172 29.589 29.700 0.102 0.000 0.770 168 E HN 0.587 nan 8.360 nan 0.000 0.462 169 L N -0.209 120.974 121.223 -0.067 0.000 2.141 169 L HA -0.104 4.212 4.340 -0.041 0.000 0.209 169 L C 1.460 177.928 176.870 -0.669 0.000 1.094 169 L CA 1.059 55.706 54.840 -0.323 0.000 0.763 169 L CB -0.094 41.735 42.059 -0.383 0.000 0.908 169 L HN 0.064 nan 8.230 nan 0.000 0.437 170 F N -1.131 118.829 119.950 0.017 0.000 2.138 170 F HA 0.226 4.728 4.527 -0.041 0.000 0.212 170 F C -0.064 175.743 175.800 0.013 0.000 1.162 170 F CA -0.540 57.466 58.000 0.009 0.000 1.251 170 F CB -0.067 38.930 39.000 -0.005 0.000 1.676 170 F HN 0.000 nan 8.300 nan 0.000 0.409 171 D N -1.590 118.939 120.400 0.214 0.000 2.710 171 D HA 0.399 5.015 4.640 -0.041 0.000 0.276 171 D C 0.219 176.579 176.300 0.099 0.000 1.267 171 D CA -0.193 53.876 54.000 0.115 0.000 0.772 171 D CB 0.733 41.587 40.800 0.090 0.000 1.299 171 D HN 0.332 nan 8.370 nan 0.000 0.421 172 A N 0.339 123.200 122.820 0.069 0.000 1.908 172 A HA 0.143 4.439 4.320 -0.041 0.000 0.218 172 A C 2.137 179.751 177.584 0.049 0.000 1.181 172 A CA 2.800 54.872 52.037 0.057 0.000 0.627 172 A CB -1.274 17.753 19.000 0.046 0.000 0.818 172 A HN 0.876 nan 8.150 nan 0.000 0.445 173 A N -1.137 121.710 122.820 0.044 0.000 1.933 173 A HA -0.088 4.207 4.320 -0.041 0.000 0.218 173 A C 2.286 179.884 177.584 0.023 0.000 1.175 173 A CA 2.289 54.345 52.037 0.030 0.000 0.628 173 A CB -1.159 17.857 19.000 0.027 0.000 0.814 173 A HN 0.437 nan 8.150 nan 0.000 0.444 174 T N 0.098 114.671 114.554 0.033 0.000 2.737 174 T HA 0.028 4.354 4.350 -0.041 0.000 0.265 174 T C 2.266 176.963 174.700 -0.004 0.000 1.038 174 T CA 1.475 63.575 62.100 0.000 0.000 1.144 174 T CB -0.425 68.451 68.868 0.013 0.000 0.866 174 T HN 0.595 nan 8.240 nan 0.000 0.434 175 A N 1.439 124.280 122.820 0.035 0.000 1.877 175 A HA -0.193 4.103 4.320 -0.041 0.000 0.216 175 A C 2.272 179.874 177.584 0.031 0.000 1.186 175 A CA 1.675 53.734 52.037 0.036 0.000 0.620 175 A CB -0.698 18.338 19.000 0.060 0.000 0.822 175 A HN 0.553 nan 8.150 nan 0.000 0.443 176 Q N -1.096 118.723 119.800 0.031 0.000 2.084 176 Q HA -0.181 4.135 4.340 -0.041 0.000 0.202 176 Q C 2.367 178.378 176.000 0.018 0.000 0.978 176 Q CA 1.564 57.384 55.803 0.029 0.000 0.844 176 Q CB -0.218 28.535 28.738 0.025 0.000 0.898 176 Q HN 0.711 nan 8.270 nan 0.000 0.426 177 R N 0.414 120.917 120.500 0.004 0.000 2.091 177 R HA -0.155 4.161 4.340 -0.041 0.000 0.238 177 R C 2.063 178.357 176.300 -0.011 0.000 1.136 177 R CA 1.404 57.500 56.100 -0.008 0.000 0.959 177 R CB -0.177 30.109 30.300 -0.023 0.000 0.856 177 R HN 0.108 nan 8.270 nan 0.000 0.437 178 V N 1.166 121.069 119.914 -0.018 0.000 2.343 178 V HA -0.257 3.838 4.120 -0.041 0.000 0.247 178 V C 2.533 178.634 176.094 0.013 0.000 1.051 178 V CA 2.127 64.414 62.300 -0.021 0.000 1.036 178 V CB -0.630 31.167 31.823 -0.044 0.000 0.654 178 V HN 0.496 nan 8.190 nan 0.000 0.451 179 Q N -0.665 119.159 119.800 0.041 0.000 2.096 179 Q HA -0.257 4.059 4.340 -0.041 0.000 0.204 179 Q C 2.226 178.270 176.000 0.073 0.000 0.982 179 Q CA 2.032 57.891 55.803 0.093 0.000 0.850 179 Q CB -0.136 28.670 28.738 0.114 0.000 0.901 179 Q HN 0.558 nan 8.270 nan 0.000 0.422 180 L N 0.588 121.833 121.223 0.038 0.000 2.072 180 L HA -0.139 4.176 4.340 -0.041 0.000 0.205 180 L C 2.118 178.999 176.870 0.018 0.000 1.079 180 L CA 1.716 56.570 54.840 0.024 0.000 0.752 180 L CB -0.358 41.708 42.059 0.012 0.000 0.906 180 L HN 0.208 nan 8.230 nan 0.000 0.436 181 Q N -0.704 119.102 119.800 0.010 0.000 2.124 181 Q HA -0.157 4.159 4.340 -0.041 0.000 0.202 181 Q C 2.170 178.175 176.000 0.009 0.000 0.977 181 Q CA 1.765 57.569 55.803 0.002 0.000 0.850 181 Q CB -0.200 28.530 28.738 -0.012 0.000 0.901 181 Q HN 0.527 nan 8.270 nan 0.000 0.429 182 L N 0.090 121.325 121.223 0.020 0.000 2.313 182 L HA -0.014 4.302 4.340 -0.041 0.000 0.214 182 L C 0.628 177.532 176.870 0.056 0.000 1.119 182 L CA 0.275 55.134 54.840 0.030 0.000 0.809 182 L CB -0.121 41.954 42.059 0.027 0.000 0.933 182 L HN 0.331 nan 8.230 nan 0.000 0.449 183 E N 0.260 120.497 120.200 0.061 0.000 2.287 183 E HA -0.308 4.017 4.350 -0.041 0.000 0.229 183 E C -0.462 176.198 176.600 0.099 0.000 1.194 183 E CA -0.067 56.366 56.400 0.056 0.000 0.704 183 E CB -1.083 28.634 29.700 0.028 0.000 1.216 183 E HN 0.385 nan 8.360 nan 0.000 0.381 184 Y N 0.434 120.727 120.300 -0.011 0.000 2.556 184 Y HA 0.474 5.000 4.550 -0.041 0.000 0.352 184 Y C -0.112 175.783 175.900 -0.008 0.000 1.006 184 Y CA -0.261 57.833 58.100 -0.011 0.000 1.277 184 Y CB 0.603 39.056 38.460 -0.012 0.000 1.136 184 Y HN 0.272 nan 8.280 nan 0.000 0.523 185 A N 8.372 131.010 122.820 -0.303 0.000 3.370 185 A HA 0.406 4.702 4.320 -0.041 0.000 0.295 185 A C -2.586 174.844 177.584 -0.257 0.000 1.030 185 A CA -1.073 50.788 52.037 -0.294 0.000 0.883 185 A CB -0.473 18.449 19.000 -0.131 0.000 1.191 185 A HN 0.598 nan 8.150 nan 0.000 0.507 186 P HA 0.559 nan 4.420 nan 0.000 0.271 186 P C -0.333 176.898 177.300 -0.115 0.000 1.218 186 P CA 0.005 62.998 63.100 -0.179 0.000 0.780 186 P CB 1.482 33.082 31.700 -0.167 0.000 0.901 187 A N 2.665 125.448 122.820 -0.062 0.000 2.893 187 A HA 0.465 4.761 4.320 -0.041 0.000 0.298 187 A C -2.592 174.970 177.584 -0.037 0.000 1.227 187 A CA -0.896 51.109 52.037 -0.053 0.000 0.845 187 A CB -0.437 18.527 19.000 -0.060 0.000 1.430 187 A HN 0.365 nan 8.150 nan 0.000 0.493 188 P HA 0.306 nan 4.420 nan 0.000 0.268 188 P C -1.680 175.589 177.300 -0.051 0.000 1.205 188 P CA -0.761 62.341 63.100 0.004 0.000 0.771 188 P CB 0.685 32.411 31.700 0.044 0.000 0.858 189 P HA 0.125 nan 4.420 nan 0.000 0.249 189 P C -0.540 176.369 177.300 -0.652 0.000 1.229 189 P CA 0.529 63.429 63.100 -0.334 0.000 0.788 189 P CB 0.282 31.763 31.700 -0.366 0.000 1.072 190 F N -0.552 119.395 119.950 -0.005 0.000 2.620 190 F HA 0.417 4.920 4.527 -0.040 0.000 0.320 190 F C 0.860 176.652 175.800 -0.013 0.000 1.069 190 F CA -1.075 56.920 58.000 -0.009 0.000 0.953 190 F CB 0.918 39.916 39.000 -0.004 0.000 1.322 190 F HN -0.388 nan 8.300 nan 0.000 0.479 191 N N 0.689 119.497 118.700 0.180 0.000 2.610 191 N HA 0.398 5.114 4.740 -0.041 0.000 0.309 191 N C -0.409 175.130 175.510 0.047 0.000 1.536 191 N CA 0.084 53.179 53.050 0.076 0.000 0.954 191 N CB 0.536 39.043 38.487 0.034 0.000 1.310 191 N HN 0.631 nan 8.380 nan 0.000 0.502 192 A N -0.930 121.927 122.820 0.062 0.000 2.574 192 A HA 0.438 4.734 4.320 -0.041 0.000 0.283 192 A C 1.474 179.038 177.584 -0.033 0.000 1.270 192 A CA -0.118 51.915 52.037 -0.007 0.000 0.945 192 A CB -0.225 18.764 19.000 -0.019 0.000 1.127 192 A HN 0.294 nan 8.150 nan 0.000 0.522 193 G N -0.759 108.031 108.800 -0.018 0.000 2.985 193 G HA2 0.311 4.246 3.960 -0.041 0.000 0.209 193 G HA3 0.311 4.246 3.960 -0.041 0.000 0.209 193 G C 0.457 175.300 174.900 -0.094 0.000 1.165 193 G CA 0.844 45.934 45.100 -0.017 0.000 0.776 193 G HN 0.561 nan 8.290 nan 0.000 0.541 194 S N -0.332 115.260 115.700 -0.180 0.000 2.541 194 S HA 0.569 5.015 4.470 -0.041 0.000 0.280 194 S C -1.997 172.332 174.600 -0.451 0.000 1.112 194 S CA -1.321 56.701 58.200 -0.296 0.000 0.925 194 S CB 2.483 65.577 63.200 -0.177 0.000 1.067 194 S HN -0.094 nan 8.310 nan 0.000 0.479 195 P HA 0.038 nan 4.420 nan 0.000 0.230 195 P C 0.150 177.222 177.300 -0.379 0.000 1.158 195 P CA 0.807 63.471 63.100 -0.726 0.000 0.769 195 P CB 0.090 31.150 31.700 -1.066 0.000 0.807 196 D N -0.732 119.495 120.400 -0.289 0.000 2.348 196 D HA -0.027 4.588 4.640 -0.041 0.000 0.211 196 D C 1.760 177.976 176.300 -0.141 0.000 0.998 196 D CA 1.352 55.240 54.000 -0.188 0.000 0.873 196 D CB -0.066 40.637 40.800 -0.161 0.000 0.925 196 D HN 0.326 nan 8.370 nan 0.000 0.524 197 T N -2.866 111.601 114.554 -0.145 0.000 2.955 197 T HA 0.433 4.758 4.350 -0.041 0.000 0.251 197 T C 1.018 175.666 174.700 -0.085 0.000 1.002 197 T CA -0.108 61.935 62.100 -0.094 0.000 0.970 197 T CB 0.369 69.196 68.868 -0.068 0.000 1.091 197 T HN 0.024 nan 8.240 nan 0.000 0.495 198 A N 3.077 125.823 122.820 -0.124 0.000 2.406 198 A HA 0.576 4.872 4.320 -0.041 0.000 0.243 198 A C -2.305 175.231 177.584 -0.081 0.000 1.082 198 A CA -1.125 50.853 52.037 -0.099 0.000 0.786 198 A CB -0.534 18.382 19.000 -0.140 0.000 1.029 198 A HN 0.297 nan 8.150 nan 0.000 0.495 199 P HA 0.183 nan 4.420 nan 0.000 0.267 199 P C 0.782 178.053 177.300 -0.050 0.000 1.200 199 P CA 0.661 63.736 63.100 -0.042 0.000 0.772 199 P CB 0.678 32.360 31.700 -0.029 0.000 0.855 200 A N 2.742 125.537 122.820 -0.041 0.000 1.940 200 A HA -0.218 4.078 4.320 -0.041 0.000 0.219 200 A C 2.164 179.735 177.584 -0.022 0.000 1.176 200 A CA 2.366 54.381 52.037 -0.036 0.000 0.631 200 A CB -1.685 17.299 19.000 -0.027 0.000 0.814 200 A HN 0.630 nan 8.150 nan 0.000 0.446 201 S N -0.399 115.291 115.700 -0.017 0.000 2.382 201 S HA -0.125 4.321 4.470 -0.041 0.000 0.228 201 S C 1.725 176.323 174.600 -0.004 0.000 1.027 201 S CA 1.433 59.628 58.200 -0.008 0.000 0.991 201 S CB -0.959 62.235 63.200 -0.009 0.000 0.823 201 S HN 0.271 nan 8.310 nan 0.000 0.469 202 V N 1.847 121.751 119.914 -0.016 0.000 2.358 202 V HA -0.111 3.984 4.120 -0.041 0.000 0.246 202 V C 2.663 178.765 176.094 0.014 0.000 1.047 202 V CA 1.500 63.794 62.300 -0.011 0.000 1.035 202 V CB -0.796 31.004 31.823 -0.038 0.000 0.658 202 V HN 0.456 nan 8.190 nan 0.000 0.452 203 V N 0.156 120.061 119.914 -0.015 0.000 2.343 203 V HA -0.354 3.742 4.120 -0.041 0.000 0.247 203 V C 2.446 178.597 176.094 0.095 0.000 1.051 203 V CA 2.458 64.760 62.300 0.003 0.000 1.036 203 V CB -0.779 30.989 31.823 -0.092 0.000 0.654 203 V HN 0.681 nan 8.190 nan 0.000 0.451 204 Q N -0.549 119.283 119.800 0.053 0.000 2.084 204 Q HA -0.267 4.049 4.340 -0.041 0.000 0.202 204 Q C 2.367 178.408 176.000 0.068 0.000 0.978 204 Q CA 1.701 57.540 55.803 0.060 0.000 0.844 204 Q CB -0.146 28.610 28.738 0.031 0.000 0.898 204 Q HN 0.537 nan 8.270 nan 0.000 0.426 205 Q N 0.212 120.046 119.800 0.057 0.000 2.061 205 Q HA -0.148 4.168 4.340 -0.041 0.000 0.204 205 Q C 2.070 178.120 176.000 0.084 0.000 0.984 205 Q CA 1.798 57.633 55.803 0.054 0.000 0.846 205 Q CB -0.634 28.126 28.738 0.037 0.000 0.902 205 Q HN 0.545 nan 8.270 nan 0.000 0.421 206 A N 0.811 123.716 122.820 0.141 0.000 1.898 206 A HA -0.166 4.129 4.320 -0.041 0.000 0.216 206 A C 2.164 179.845 177.584 0.162 0.000 1.181 206 A CA 1.307 53.467 52.037 0.205 0.000 0.620 206 A CB -0.382 18.861 19.000 0.405 0.000 0.819 206 A HN 0.243 nan 8.150 nan 0.000 0.442 207 R N -0.663 119.958 120.500 0.200 0.000 2.115 207 R HA -0.104 4.211 4.340 -0.041 0.000 0.230 207 R C 2.398 178.713 176.300 0.025 0.000 1.111 207 R CA 1.489 57.650 56.100 0.101 0.000 0.976 207 R CB -0.244 30.152 30.300 0.161 0.000 0.870 207 R HN 0.700 nan 8.270 nan 0.000 0.445 208 Q N -0.146 119.678 119.800 0.039 0.000 2.119 208 Q HA -0.106 4.210 4.340 -0.041 0.000 0.201 208 Q C 2.006 178.006 176.000 0.001 0.000 0.972 208 Q CA 1.186 56.998 55.803 0.015 0.000 0.847 208 Q CB -0.010 28.740 28.738 0.020 0.000 0.903 208 Q HN 0.244 nan 8.270 nan 0.000 0.433 209 R N 0.140 120.646 120.500 0.010 0.000 2.148 209 R HA 0.000 4.316 4.340 -0.041 0.000 0.223 209 R C 1.835 178.122 176.300 -0.022 0.000 1.088 209 R CA 1.040 57.142 56.100 0.002 0.000 0.985 209 R CB -0.037 30.276 30.300 0.022 0.000 0.880 209 R HN 0.140 nan 8.270 nan 0.000 0.451 210 A N 0.338 123.121 122.820 -0.061 0.000 2.251 210 A HA 0.238 4.533 4.320 -0.041 0.000 0.209 210 A C 2.035 179.544 177.584 -0.124 0.000 1.187 210 A CA 0.674 52.632 52.037 -0.131 0.000 0.823 210 A CB -0.075 18.748 19.000 -0.295 0.000 0.846 210 A HN 0.315 nan 8.150 nan 0.000 0.486 211 A N 0.624 123.401 122.820 -0.072 0.000 1.883 211 A HA -0.232 4.064 4.320 -0.041 0.000 0.217 211 A C 1.874 179.454 177.584 -0.007 0.000 1.186 211 A CA 2.136 54.146 52.037 -0.045 0.000 0.624 211 A CB -0.554 18.431 19.000 -0.025 0.000 0.822 211 A HN 0.467 nan 8.150 nan 0.000 0.444 212 D N -0.839 119.556 120.400 -0.009 0.000 2.117 212 D HA -0.125 4.491 4.640 -0.041 0.000 0.197 212 D C 2.251 178.590 176.300 0.065 0.000 0.987 212 D CA 1.652 55.657 54.000 0.008 0.000 0.829 212 D CB -0.161 40.633 40.800 -0.010 0.000 0.961 212 D HN 0.336 nan 8.370 nan 0.000 0.460 213 S N -1.066 114.666 115.700 0.054 0.000 2.368 213 S HA -0.124 4.322 4.470 -0.041 0.000 0.225 213 S C 1.923 176.619 174.600 0.161 0.000 1.030 213 S CA 0.947 59.213 58.200 0.111 0.000 0.999 213 S CB -0.476 62.804 63.200 0.133 0.000 0.844 213 S HN 0.301 nan 8.310 nan 0.000 0.459 214 L N 1.471 122.720 121.223 0.043 0.000 2.046 214 L HA -0.041 4.274 4.340 -0.041 0.000 0.208 214 L C 2.155 179.077 176.870 0.085 0.000 1.077 214 L CA 2.734 57.577 54.840 0.005 0.000 0.747 214 L CB -1.265 40.678 42.059 -0.194 0.000 0.896 214 L HN 0.579 nan 8.230 nan 0.000 0.432 215 H N -0.725 118.345 119.070 -0.001 0.000 2.319 215 H HA -0.220 4.342 4.556 0.010 0.000 0.299 215 H C 2.222 177.565 175.328 0.024 0.000 1.092 215 H CA 2.258 58.311 56.048 0.009 0.000 1.302 215 H CB 0.080 29.843 29.762 0.001 0.000 1.373 215 H HN 0.220 nan 8.280 nan 0.000 0.497 216 K N 0.575 121.079 120.400 0.174 0.000 2.057 216 K HA -0.109 4.186 4.320 -0.041 0.000 0.206 216 K C 2.377 179.002 176.600 0.042 0.000 1.050 216 K CA 1.433 57.781 56.287 0.102 0.000 0.935 216 K CB -0.243 32.322 32.500 0.109 0.000 0.715 216 K HN 0.135 nan 8.250 nan 0.000 0.439 217 R N 0.506 121.052 120.500 0.077 0.000 2.115 217 R HA 0.046 4.362 4.340 -0.041 0.000 0.230 217 R C 2.300 178.618 176.300 0.030 0.000 1.111 217 R CA 1.459 57.596 56.100 0.062 0.000 0.976 217 R CB -0.278 30.106 30.300 0.140 0.000 0.870 217 R HN 0.251 nan 8.270 nan 0.000 0.445 218 R N 0.392 120.898 120.500 0.009 0.000 2.075 218 R HA -0.124 4.192 4.340 -0.041 0.000 0.232 218 R C 1.674 177.936 176.300 -0.064 0.000 1.126 218 R CA 1.925 58.006 56.100 -0.032 0.000 0.963 218 R CB -0.110 30.149 30.300 -0.068 0.000 0.858 218 R HN 0.343 nan 8.270 nan 0.000 0.435 219 E N 0.296 120.437 120.200 -0.099 0.000 2.058 219 E HA -0.221 4.105 4.350 -0.041 0.000 0.194 219 E C 2.067 178.643 176.600 -0.041 0.000 0.997 219 E CA 1.711 58.062 56.400 -0.082 0.000 0.801 219 E CB -0.173 29.478 29.700 -0.082 0.000 0.746 219 E HN 0.401 nan 8.360 nan 0.000 0.450 220 I N 0.893 121.447 120.570 -0.026 0.000 2.179 220 I HA -0.272 3.873 4.170 -0.041 0.000 0.242 220 I C 2.451 178.554 176.117 -0.024 0.000 1.088 220 I CA 1.203 62.490 61.300 -0.020 0.000 1.357 220 I CB -0.389 37.601 38.000 -0.017 0.000 1.051 220 I HN 0.107 nan 8.210 nan 0.000 0.409 221 T N 1.051 115.591 114.554 -0.023 0.000 2.746 221 T HA -0.139 4.186 4.350 -0.041 0.000 0.267 221 T C 1.818 176.505 174.700 -0.023 0.000 1.039 221 T CA 1.215 63.302 62.100 -0.022 0.000 1.142 221 T CB -0.196 68.664 68.868 -0.013 0.000 0.866 221 T HN 0.065 nan 8.240 nan 0.000 0.444 222 L N 0.921 122.129 121.223 -0.025 0.000 2.093 222 L HA 0.069 4.385 4.340 -0.041 0.000 0.208 222 L C 2.515 179.372 176.870 -0.022 0.000 1.085 222 L CA 1.476 56.301 54.840 -0.024 0.000 0.755 222 L CB -0.755 41.287 42.059 -0.029 0.000 0.904 222 L HN 0.162 nan 8.230 nan 0.000 0.435 223 R N -0.947 119.540 120.500 -0.022 0.000 2.081 223 R HA -0.120 4.195 4.340 -0.041 0.000 0.235 223 R C 2.243 178.531 176.300 -0.019 0.000 1.131 223 R CA 1.307 57.396 56.100 -0.018 0.000 0.960 223 R CB -0.537 29.753 30.300 -0.016 0.000 0.856 223 R HN 0.368 nan 8.270 nan 0.000 0.436 224 A N 1.326 124.133 122.820 -0.022 0.000 1.902 224 A HA -0.128 4.167 4.320 -0.041 0.000 0.217 224 A C 2.387 179.957 177.584 -0.024 0.000 1.181 224 A CA 1.728 53.750 52.037 -0.024 0.000 0.623 224 A CB -0.635 18.347 19.000 -0.029 0.000 0.818 224 A HN 0.403 nan 8.150 nan 0.000 0.443 225 A N -0.137 122.669 122.820 -0.022 0.000 1.902 225 A HA 0.140 4.435 4.320 -0.041 0.000 0.217 225 A C 2.505 180.078 177.584 -0.019 0.000 1.181 225 A CA 2.155 54.179 52.037 -0.021 0.000 0.623 225 A CB -1.028 17.960 19.000 -0.019 0.000 0.818 225 A HN 1.097 nan 8.150 nan 0.000 0.443 226 A N -0.217 122.593 122.820 -0.017 0.000 1.933 226 A HA -0.160 4.136 4.320 -0.041 0.000 0.218 226 A C 2.222 179.797 177.584 -0.016 0.000 1.175 226 A CA 1.523 53.551 52.037 -0.015 0.000 0.628 226 A CB -0.440 18.552 19.000 -0.014 0.000 0.814 226 A HN 0.577 nan 8.150 nan 0.000 0.444 227 R N -0.489 120.001 120.500 -0.017 0.000 2.081 227 R HA -0.034 4.282 4.340 -0.041 0.000 0.235 227 R C 2.016 178.304 176.300 -0.020 0.000 1.131 227 R CA 1.484 57.573 56.100 -0.018 0.000 0.960 227 R CB -0.543 29.746 30.300 -0.019 0.000 0.856 227 R HN 0.500 nan 8.270 nan 0.000 0.436 228 L N 0.189 121.399 121.223 -0.021 0.000 2.083 228 L HA -0.132 4.184 4.340 -0.041 0.000 0.209 228 L C 2.621 179.479 176.870 -0.020 0.000 1.083 228 L CA 1.187 56.013 54.840 -0.023 0.000 0.752 228 L CB -0.557 41.487 42.059 -0.025 0.000 0.899 228 L HN 0.255 nan 8.230 nan 0.000 0.433 229 A N -0.149 122.660 122.820 -0.018 0.000 2.067 229 A HA 0.161 4.457 4.320 -0.041 0.000 0.219 229 A C 1.436 179.011 177.584 -0.014 0.000 1.158 229 A CA 1.106 53.134 52.037 -0.015 0.000 0.661 229 A CB -0.439 18.553 19.000 -0.013 0.000 0.801 229 A HN 0.364 nan 8.150 nan 0.000 0.452 230 A N 0.000 122.811 122.820 -0.015 0.000 2.254 230 A HA 0.000 4.295 4.320 -0.041 0.000 0.244 230 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 230 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486