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 2aq1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSKDNV DATA SEQUENCE WWHGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTK 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 0.000 174.645 174.600 0.076 0.000 1.055 2 S CA 0.000 58.246 58.200 0.077 0.000 1.107 2 S CB 0.000 63.245 63.200 0.076 0.000 0.593 3 Q N 4.863 124.721 119.800 0.098 0.000 2.327 3 Q HA 0.495 4.836 4.340 0.001 0.000 0.254 3 Q C -2.263 173.834 176.000 0.162 0.000 0.952 3 Q CA -1.779 54.086 55.803 0.104 0.000 0.884 3 Q CB -0.131 28.637 28.738 0.051 0.000 1.224 3 Q HN 0.361 nan 8.270 nan 0.000 0.422 4 P HA -0.040 nan 4.420 nan 0.000 0.267 4 P C -0.675 176.717 177.300 0.153 0.000 1.200 4 P CA -0.015 63.145 63.100 0.101 0.000 0.772 4 P CB 0.468 32.204 31.700 0.059 0.000 0.855 5 D N 2.554 122.936 120.400 -0.029 0.000 2.390 5 D HA 0.074 4.714 4.640 0.001 0.000 0.236 5 D C -1.804 174.207 176.300 -0.482 0.000 1.189 5 D CA -0.411 53.391 54.000 -0.331 0.000 0.887 5 D CB -0.580 40.015 40.800 -0.343 0.000 1.198 5 D HN 0.332 nan 8.370 nan 0.000 0.444 6 P HA 0.179 nan 4.420 nan 0.000 0.282 6 P C -0.480 176.486 177.300 -0.556 0.000 1.249 6 P CA -0.405 62.179 63.100 -0.860 0.000 0.806 6 P CB 0.894 31.642 31.700 -1.587 0.000 0.984 7 M N 3.164 122.582 119.600 -0.302 0.000 2.368 7 M HA 0.235 4.715 4.480 0.001 0.000 0.311 7 M C -1.396 174.805 176.300 -0.164 0.000 1.168 7 M CA -2.042 53.140 55.300 -0.197 0.000 1.044 7 M CB 0.574 33.108 32.600 -0.110 0.000 1.506 7 M HN 0.144 nan 8.290 nan 0.000 0.475 8 P HA -0.156 nan 4.420 nan 0.000 0.222 8 P C 0.158 177.449 177.300 -0.014 0.000 1.142 8 P CA 1.293 64.367 63.100 -0.044 0.000 0.788 8 P CB 0.090 31.782 31.700 -0.015 0.000 0.767 9 D N -1.563 118.827 120.400 -0.017 0.000 2.354 9 D HA -0.032 4.609 4.640 0.001 0.000 0.209 9 D C 0.925 177.238 176.300 0.022 0.000 1.015 9 D CA 0.623 54.632 54.000 0.014 0.000 0.867 9 D CB -0.211 40.598 40.800 0.014 0.000 0.933 9 D HN 0.196 nan 8.370 nan 0.000 0.520 10 D N 0.215 120.606 120.400 -0.014 0.000 2.340 10 D HA 0.067 4.708 4.640 0.001 0.000 0.220 10 D C 0.468 176.781 176.300 0.022 0.000 1.039 10 D CA 0.221 54.233 54.000 0.020 0.000 0.866 10 D CB 1.177 41.981 40.800 0.007 0.000 0.913 10 D HN 0.192 nan 8.370 nan 0.000 0.523 11 L N 0.614 121.835 121.223 -0.003 0.000 2.362 11 L HA 0.295 4.636 4.340 0.001 0.000 0.275 11 L C 0.028 176.963 176.870 0.108 0.000 0.998 11 L CA -0.745 54.097 54.840 0.003 0.000 0.820 11 L CB 2.059 44.114 42.059 -0.008 0.000 1.270 11 L HN -0.099 nan 8.230 nan 0.000 0.415 12 H N 2.861 122.025 119.070 0.156 0.000 2.848 12 H HA 0.144 4.701 4.556 0.001 0.000 0.341 12 H C -0.551 174.853 175.328 0.127 0.000 1.060 12 H CA -0.556 55.574 56.048 0.138 0.000 1.444 12 H CB 0.713 30.560 29.762 0.142 0.000 1.446 12 H HN 0.193 nan 8.280 nan 0.000 0.583 13 K N 1.488 122.037 120.400 0.247 0.000 2.159 13 K HA 0.079 4.399 4.320 0.001 0.000 0.266 13 K C 0.982 177.693 176.600 0.184 0.000 0.975 13 K CA -0.523 55.875 56.287 0.184 0.000 0.865 13 K CB 1.725 34.309 32.500 0.140 0.000 1.087 13 K HN 0.723 nan 8.250 nan 0.000 0.446 14 S N 0.633 116.439 115.700 0.177 0.000 2.402 14 S HA -0.186 4.285 4.470 0.001 0.000 0.229 14 S C 1.711 176.419 174.600 0.180 0.000 1.021 14 S CA 1.551 59.866 58.200 0.191 0.000 0.974 14 S CB -0.340 62.969 63.200 0.182 0.000 0.800 14 S HN 0.605 nan 8.310 nan 0.000 0.484 15 S N 1.490 117.269 115.700 0.131 0.000 2.469 15 S HA -0.040 4.430 4.470 0.001 0.000 0.238 15 S C 1.389 176.044 174.600 0.091 0.000 0.998 15 S CA 0.971 59.228 58.200 0.095 0.000 0.957 15 S CB -0.562 62.682 63.200 0.073 0.000 0.764 15 S HN 0.729 nan 8.310 nan 0.000 0.514 16 E N -0.225 120.047 120.200 0.121 0.000 2.474 16 E HA 0.263 4.614 4.350 0.001 0.000 0.195 16 E C -0.533 176.156 176.600 0.149 0.000 1.039 16 E CA -0.349 56.116 56.400 0.109 0.000 0.881 16 E CB 0.224 29.989 29.700 0.109 0.000 0.970 16 E HN 0.625 nan 8.360 nan 0.000 0.486 17 F N 1.388 121.340 119.950 0.004 0.000 2.404 17 F HA 0.192 4.721 4.527 0.003 0.000 0.354 17 F C 0.779 176.568 175.800 -0.018 0.000 1.122 17 F CA -0.535 57.455 58.000 -0.017 0.000 1.080 17 F CB 1.216 40.191 39.000 -0.042 0.000 1.131 17 F HN -0.200 nan 8.300 nan 0.000 0.471 18 T N 1.586 115.781 114.554 -0.599 0.000 3.084 18 T HA 0.402 4.753 4.350 0.001 0.000 0.270 18 T C 0.902 175.166 174.700 -0.727 0.000 1.008 18 T CA 0.141 61.935 62.100 -0.509 0.000 0.900 18 T CB -0.303 68.421 68.868 -0.239 0.000 1.084 18 T HN 0.643 nan 8.240 nan 0.000 0.538 19 G N 1.232 109.186 108.800 -1.411 0.000 2.624 19 G HA2 0.456 4.416 3.960 0.001 0.000 0.217 19 G HA3 0.456 4.416 3.960 0.001 0.000 0.217 19 G C -0.621 173.858 174.900 -0.701 0.000 1.506 19 G CA -0.424 44.132 45.100 -0.908 0.000 1.072 19 G HN 0.318 nan 8.290 nan 0.000 0.568 20 T N 0.918 115.329 114.554 -0.239 0.000 2.770 20 T HA 0.222 4.573 4.350 0.001 0.000 0.297 20 T C 1.054 175.768 174.700 0.022 0.000 0.997 20 T CA -0.305 61.662 62.100 -0.221 0.000 0.949 20 T CB 1.389 70.058 68.868 -0.331 0.000 0.941 20 T HN 0.353 nan 8.240 nan 0.000 0.457 21 M N 3.487 123.100 119.600 0.021 0.000 2.476 21 M HA 0.159 4.639 4.480 0.001 0.000 0.262 21 M C 2.164 178.400 176.300 -0.108 0.000 1.079 21 M CA 1.244 56.556 55.300 0.020 0.000 1.104 21 M CB -0.734 31.923 32.600 0.095 0.000 1.409 21 M HN 0.711 nan 8.290 nan 0.000 0.467 22 G N 0.249 108.940 108.800 -0.181 0.000 2.503 22 G HA2 -0.319 3.641 3.960 0.001 0.000 0.221 22 G HA3 -0.319 3.641 3.960 0.001 0.000 0.221 22 G C 1.288 176.215 174.900 0.046 0.000 1.131 22 G CA 1.526 46.603 45.100 -0.038 0.000 0.756 22 G HN 0.668 nan 8.290 nan 0.000 0.572 23 N N -0.574 118.137 118.700 0.018 0.000 2.396 23 N HA 0.012 4.753 4.740 0.001 0.000 0.180 23 N C 1.953 177.552 175.510 0.149 0.000 1.028 23 N CA 0.959 54.101 53.050 0.153 0.000 0.893 23 N CB -0.111 38.553 38.487 0.294 0.000 0.967 23 N HN 0.328 nan 8.380 nan 0.000 0.440 24 M N 1.430 120.869 119.600 -0.269 0.000 2.160 24 M HA 0.004 4.484 4.480 0.001 0.000 0.264 24 M C 1.885 177.997 176.300 -0.314 0.000 1.073 24 M CA 1.533 56.505 55.300 -0.548 0.000 1.142 24 M CB -0.075 31.770 32.600 -1.258 0.000 1.358 24 M HN -0.151 nan 8.290 nan 0.000 0.422 25 K N -1.134 119.139 120.400 -0.210 0.000 2.074 25 K HA -0.273 4.047 4.320 0.001 0.000 0.209 25 K C 2.124 178.816 176.600 0.154 0.000 1.048 25 K CA 2.019 58.374 56.287 0.112 0.000 0.926 25 K CB -0.641 31.994 32.500 0.225 0.000 0.713 25 K HN 0.484 nan 8.250 nan 0.000 0.444 26 Y N 1.511 121.822 120.300 0.018 0.000 2.151 26 Y HA -0.220 4.331 4.550 0.002 0.000 0.284 26 Y C 1.613 177.377 175.900 -0.228 0.000 1.166 26 Y CA 1.767 59.837 58.100 -0.051 0.000 1.163 26 Y CB -0.159 38.271 38.460 -0.050 0.000 0.974 26 Y HN 0.048 nan 8.280 nan 0.000 0.511 27 L N -1.496 119.590 121.223 -0.228 0.000 2.465 27 L HA -0.164 4.176 4.340 0.001 0.000 0.224 27 L C 1.090 177.694 176.870 -0.443 0.000 1.145 27 L CA 1.070 55.672 54.840 -0.397 0.000 0.834 27 L CB -0.426 41.456 42.059 -0.295 0.000 0.944 27 L HN 0.287 nan 8.230 nan 0.000 0.451 28 Y N -2.299 118.091 120.300 0.150 0.000 2.423 28 Y HA 0.129 4.679 4.550 0.001 0.000 0.257 28 Y C 0.666 176.715 175.900 0.248 0.000 1.087 28 Y CA -0.784 57.483 58.100 0.278 0.000 1.258 28 Y CB 0.626 39.308 38.460 0.369 0.000 1.237 28 Y HN -0.043 nan 8.280 nan 0.000 0.517 29 D N 1.547 122.098 120.400 0.253 0.000 2.468 29 D HA 0.073 4.714 4.640 0.001 0.000 0.218 29 D C -0.478 175.933 176.300 0.186 0.000 1.155 29 D CA 0.153 54.283 54.000 0.216 0.000 0.924 29 D CB -0.214 40.692 40.800 0.176 0.000 1.029 29 D HN 0.121 nan 8.370 nan 0.000 0.515 30 D N 2.739 123.288 120.400 0.248 0.000 2.735 30 D HA -0.306 4.335 4.640 0.001 0.000 0.235 30 D C -1.425 174.987 176.300 0.187 0.000 1.175 30 D CA 0.977 55.129 54.000 0.254 0.000 0.683 30 D CB -1.398 39.501 40.800 0.164 0.000 1.008 30 D HN 0.669 nan 8.370 nan 0.000 0.416 31 H N 0.913 120.059 119.070 0.127 0.000 3.181 31 H HA 0.542 5.098 4.556 0.001 0.000 0.331 31 H C -1.321 174.047 175.328 0.066 0.000 0.988 31 H CA -0.603 55.399 56.048 -0.077 0.000 1.449 31 H CB 0.465 30.076 29.762 -0.251 0.000 1.749 31 H HN 0.167 nan 8.280 nan 0.000 0.501 32 Y N 1.624 121.650 120.300 -0.456 0.000 2.573 32 Y HA 0.503 5.054 4.550 0.001 0.000 0.328 32 Y C -2.031 173.579 175.900 -0.483 0.000 1.170 32 Y CA -1.407 56.385 58.100 -0.514 0.000 1.078 32 Y CB 0.158 38.273 38.460 -0.574 0.000 1.341 32 Y HN 0.284 nan 8.280 nan 0.000 0.459 33 V N 2.166 121.859 119.914 -0.367 0.000 2.607 33 V HA 0.647 4.768 4.120 0.001 0.000 0.289 33 V C -0.148 175.795 176.094 -0.251 0.000 1.053 33 V CA -0.160 61.975 62.300 -0.275 0.000 0.996 33 V CB 1.397 33.033 31.823 -0.311 0.000 0.995 33 V HN 0.796 nan 8.190 nan 0.000 0.476 34 S N 2.242 117.877 115.700 -0.108 0.000 2.572 34 S HA 0.841 5.311 4.470 0.001 0.000 0.274 34 S C -0.780 173.828 174.600 0.014 0.000 1.150 34 S CA 0.013 58.200 58.200 -0.023 0.000 0.944 34 S CB 1.498 64.784 63.200 0.143 0.000 1.071 34 S HN 1.206 nan 8.310 nan 0.000 0.479 35 A N 2.775 125.602 122.820 0.011 0.000 2.549 35 A HA 0.841 5.162 4.320 0.001 0.000 0.297 35 A C -0.903 176.702 177.584 0.035 0.000 1.061 35 A CA -0.652 51.386 52.037 0.002 0.000 0.690 35 A CB 1.897 20.860 19.000 -0.062 0.000 1.287 35 A HN 0.585 nan 8.150 nan 0.000 0.402 36 T N 1.849 116.428 114.554 0.041 0.000 2.840 36 T HA 0.552 4.902 4.350 0.001 0.000 0.287 36 T C -0.376 174.302 174.700 -0.037 0.000 0.991 36 T CA -0.431 61.714 62.100 0.076 0.000 0.964 36 T CB 0.903 69.846 68.868 0.125 0.000 0.954 36 T HN 0.866 nan 8.240 nan 0.000 0.438 37 K N 2.095 122.429 120.400 -0.110 0.000 3.549 37 K HA -0.118 4.203 4.320 0.001 0.000 0.275 37 K C -0.531 175.973 176.600 -0.161 0.000 1.060 37 K CA 0.094 56.141 56.287 -0.400 0.000 0.812 37 K CB -1.477 30.615 32.500 -0.680 0.000 1.374 37 K HN 0.603 nan 8.250 nan 0.000 0.455 38 V N -1.852 118.029 119.914 -0.056 0.000 3.126 38 V HA 0.840 4.961 4.120 0.001 0.000 0.314 38 V C -0.550 175.625 176.094 0.135 0.000 1.138 38 V CA -0.937 61.385 62.300 0.036 0.000 1.034 38 V CB 2.197 34.061 31.823 0.068 0.000 1.075 38 V HN 0.363 nan 8.190 nan 0.000 0.442 39 K N 0.867 121.376 120.400 0.181 0.000 2.498 39 K HA 0.638 4.958 4.320 0.001 0.000 0.254 39 K C -0.268 176.348 176.600 0.027 0.000 0.933 39 K CA -0.135 56.245 56.287 0.156 0.000 0.806 39 K CB 2.273 34.805 32.500 0.053 0.000 1.301 39 K HN 1.275 nan 8.250 nan 0.000 0.432 40 S N 1.415 116.981 115.700 -0.223 0.000 2.576 40 S HA 0.128 4.598 4.470 0.001 0.000 0.276 40 S C 0.879 175.280 174.600 -0.332 0.000 1.339 40 S CA -0.146 57.630 58.200 -0.707 0.000 1.039 40 S CB 1.184 63.843 63.200 -0.902 0.000 0.902 40 S HN 0.573 nan 8.310 nan 0.000 0.516 41 V N -1.657 118.068 119.914 -0.315 0.000 3.635 41 V HA 0.461 4.581 4.120 0.001 0.000 0.266 41 V C 0.101 176.114 176.094 -0.134 0.000 1.316 41 V CA 0.503 62.706 62.300 -0.161 0.000 1.060 41 V CB -0.501 31.262 31.823 -0.100 0.000 0.820 41 V HN 0.846 nan 8.190 nan 0.000 0.447 42 D N -0.870 119.422 120.400 -0.181 0.000 2.713 42 D HA 0.524 5.164 4.640 0.001 0.000 0.306 42 D C -1.454 174.761 176.300 -0.141 0.000 1.299 42 D CA -0.494 53.438 54.000 -0.114 0.000 0.823 42 D CB 2.202 42.965 40.800 -0.061 0.000 1.353 42 D HN 0.211 nan 8.370 nan 0.000 0.447 43 K N 0.340 120.699 120.400 -0.067 0.000 2.536 43 K HA 0.431 4.751 4.320 0.001 0.000 0.269 43 K C -0.705 175.943 176.600 0.080 0.000 0.965 43 K CA -0.653 55.602 56.287 -0.054 0.000 0.860 43 K CB 2.464 34.932 32.500 -0.054 0.000 1.423 43 K HN 0.344 nan 8.250 nan 0.000 0.438 44 F N 1.435 121.319 119.950 -0.110 0.000 2.223 44 F HA 0.396 4.923 4.527 0.001 0.000 0.229 44 F C -0.144 175.650 175.800 -0.011 0.000 1.066 44 F CA -0.393 57.596 58.000 -0.018 0.000 1.199 44 F CB 0.373 39.393 39.000 0.033 0.000 1.539 44 F HN 0.237 nan 8.300 nan 0.000 0.554 45 L N 0.870 121.915 121.223 -0.297 0.000 2.479 45 L HA 0.305 4.646 4.340 0.001 0.000 0.248 45 L C 1.544 178.323 176.870 -0.152 0.000 1.205 45 L CA -0.022 54.653 54.840 -0.274 0.000 0.817 45 L CB 0.325 42.311 42.059 -0.122 0.000 1.162 45 L HN 0.419 nan 8.230 nan 0.000 0.486 46 A N -0.352 122.448 122.820 -0.034 0.000 2.014 46 A HA -0.142 4.178 4.320 0.001 0.000 0.218 46 A C 1.652 179.253 177.584 0.028 0.000 1.163 46 A CA 1.165 53.204 52.037 0.003 0.000 0.652 46 A CB -0.741 18.282 19.000 0.038 0.000 0.808 46 A HN 0.896 nan 8.150 nan 0.000 0.449 47 H N -0.514 118.558 119.070 0.004 0.000 2.517 47 H HA 0.281 4.837 4.556 0.001 0.000 0.282 47 H C -0.913 174.436 175.328 0.035 0.000 1.023 47 H CA 0.316 56.380 56.048 0.027 0.000 1.169 47 H CB -0.370 29.416 29.762 0.040 0.000 1.454 47 H HN 0.572 nan 8.280 nan 0.000 0.556 48 D N 0.411 120.597 120.400 -0.358 0.000 2.523 48 D HA 0.576 5.216 4.640 0.001 0.000 0.236 48 D C -0.738 175.454 176.300 -0.181 0.000 1.094 48 D CA -0.855 52.961 54.000 -0.306 0.000 0.942 48 D CB 1.957 42.493 40.800 -0.440 0.000 1.447 48 D HN 0.141 nan 8.370 nan 0.000 0.479 49 L N -0.305 120.814 121.223 -0.173 0.000 2.434 49 L HA 0.576 4.917 4.340 0.001 0.000 0.260 49 L C -0.828 175.858 176.870 -0.307 0.000 0.983 49 L CA -1.037 53.671 54.840 -0.220 0.000 0.820 49 L CB 2.197 44.153 42.059 -0.172 0.000 1.361 49 L HN 0.415 nan 8.230 nan 0.000 0.410 50 I N 1.190 121.507 120.570 -0.421 0.000 2.509 50 I HA 0.452 4.623 4.170 0.001 0.000 0.293 50 I C -1.319 174.519 176.117 -0.466 0.000 1.020 50 I CA -0.511 60.549 61.300 -0.401 0.000 1.088 50 I CB 1.926 39.707 38.000 -0.365 0.000 1.267 50 I HN 0.386 nan 8.210 nan 0.000 0.430 51 Y N 3.585 123.782 120.300 -0.171 0.000 2.446 51 Y HA 0.361 4.911 4.550 0.001 0.000 0.345 51 Y C 0.105 175.959 175.900 -0.076 0.000 0.984 51 Y CA -1.032 57.005 58.100 -0.105 0.000 1.058 51 Y CB 1.433 39.830 38.460 -0.105 0.000 1.220 51 Y HN 0.405 nan 8.280 nan 0.000 0.455 52 N N 3.807 122.563 118.700 0.093 0.000 2.448 52 N HA 0.323 5.064 4.740 0.001 0.000 0.250 52 N C -1.182 174.369 175.510 0.068 0.000 1.136 52 N CA 0.327 53.408 53.050 0.052 0.000 0.953 52 N CB 0.047 38.543 38.487 0.016 0.000 1.251 52 N HN 0.541 nan 8.380 nan 0.000 0.502 53 I N 0.754 121.375 120.570 0.084 0.000 2.534 53 I HA 0.192 4.363 4.170 0.001 0.000 0.288 53 I C -0.150 176.043 176.117 0.127 0.000 1.077 53 I CA -0.524 60.833 61.300 0.094 0.000 1.051 53 I CB 1.883 39.940 38.000 0.095 0.000 1.234 53 I HN 0.103 nan 8.210 nan 0.000 0.425 54 S N 3.192 118.895 115.700 0.005 0.000 2.578 54 S HA 0.229 4.699 4.470 0.001 0.000 0.283 54 S C -0.551 173.852 174.600 -0.327 0.000 1.195 54 S CA -0.537 57.571 58.200 -0.154 0.000 1.050 54 S CB 1.364 64.481 63.200 -0.139 0.000 1.012 54 S HN 0.594 nan 8.310 nan 0.000 0.511 55 D N 1.550 121.460 120.400 -0.817 0.000 2.425 55 D HA 0.096 4.736 4.640 0.001 0.000 0.247 55 D C 0.803 176.890 176.300 -0.354 0.000 1.147 55 D CA 0.138 53.606 54.000 -0.886 0.000 0.879 55 D CB 0.690 40.822 40.800 -1.115 0.000 1.179 55 D HN 0.176 nan 8.370 nan 0.000 0.456 56 K N 3.630 123.896 120.400 -0.224 0.000 1.991 56 K HA -0.032 4.289 4.320 0.001 0.000 0.208 56 K C 1.867 178.396 176.600 -0.119 0.000 1.038 56 K CA 0.898 57.103 56.287 -0.137 0.000 0.943 56 K CB -0.339 32.106 32.500 -0.091 0.000 0.736 56 K HN 0.478 nan 8.250 nan 0.000 0.440 57 K N 0.496 120.827 120.400 -0.114 0.000 2.015 57 K HA -0.159 4.161 4.320 0.001 0.000 0.220 57 K C 1.781 178.348 176.600 -0.057 0.000 1.055 57 K CA 1.409 57.654 56.287 -0.072 0.000 0.951 57 K CB -0.243 32.218 32.500 -0.066 0.000 0.725 57 K HN 0.047 nan 8.250 nan 0.000 0.449 58 L N -0.892 120.290 121.223 -0.069 0.000 2.606 58 L HA 0.268 4.609 4.340 0.001 0.000 0.255 58 L C -0.359 176.453 176.870 -0.098 0.000 1.501 58 L CA -0.865 53.944 54.840 -0.050 0.000 1.593 58 L CB 0.877 42.931 42.059 -0.008 0.000 2.049 58 L HN -0.179 nan 8.230 nan 0.000 0.576 59 K N 0.441 120.791 120.400 -0.083 0.000 3.271 59 K HA 0.253 4.574 4.320 0.001 0.000 0.192 59 K C 0.102 176.651 176.600 -0.086 0.000 1.108 59 K CA -0.029 56.189 56.287 -0.115 0.000 0.902 59 K CB 0.306 32.769 32.500 -0.063 0.000 0.889 59 K HN 0.228 nan 8.250 nan 0.000 0.520 60 N N 0.383 119.031 118.700 -0.087 0.000 2.424 60 N HA 0.015 4.755 4.740 0.001 0.000 0.178 60 N C -0.483 175.168 175.510 0.235 0.000 1.060 60 N CA 0.592 53.692 53.050 0.084 0.000 0.901 60 N CB 0.281 38.881 38.487 0.188 0.000 0.979 60 N HN 0.390 nan 8.380 nan 0.000 0.451 61 Y N -3.094 117.255 120.300 0.081 0.000 2.624 61 Y HA 0.470 5.020 4.550 0.001 0.000 0.334 61 Y C -0.821 175.051 175.900 -0.047 0.000 1.155 61 Y CA -1.109 57.015 58.100 0.040 0.000 1.046 61 Y CB 0.719 39.215 38.460 0.061 0.000 1.316 61 Y HN -0.311 nan 8.280 nan 0.000 0.457 62 D N 0.505 120.935 120.400 0.049 0.000 2.514 62 D HA 0.158 4.799 4.640 0.001 0.000 0.225 62 D C -0.676 175.645 176.300 0.035 0.000 1.159 62 D CA 0.135 54.092 54.000 -0.071 0.000 0.823 62 D CB 1.054 41.620 40.800 -0.390 0.000 1.097 62 D HN 0.515 nan 8.370 nan 0.000 0.519 63 K N 1.151 121.636 120.400 0.142 0.000 2.397 63 K HA 0.525 4.846 4.320 0.001 0.000 0.253 63 K C -1.173 175.517 176.600 0.151 0.000 0.932 63 K CA -0.741 55.638 56.287 0.154 0.000 0.795 63 K CB 3.637 36.263 32.500 0.211 0.000 1.159 63 K HN -0.181 nan 8.250 nan 0.000 0.424 64 V N 2.499 122.413 119.914 0.000 0.000 2.588 64 V HA 0.459 4.579 4.120 0.001 0.000 0.304 64 V C -1.246 174.643 176.094 -0.342 0.000 1.042 64 V CA -0.656 61.528 62.300 -0.193 0.000 0.877 64 V CB 1.587 33.221 31.823 -0.314 0.000 0.996 64 V HN 0.746 nan 8.190 nan 0.000 0.425 65 K N 4.072 124.102 120.400 -0.617 0.000 2.213 65 K HA 0.579 4.899 4.320 0.001 0.000 0.270 65 K C -0.757 175.574 176.600 -0.448 0.000 1.002 65 K CA -0.290 55.551 56.287 -0.744 0.000 0.868 65 K CB 1.656 33.368 32.500 -1.314 0.000 1.093 65 K HN 0.835 nan 8.250 nan 0.000 0.454 66 T N 3.135 117.523 114.554 -0.277 0.000 2.797 66 T HA 0.259 4.610 4.350 0.001 0.000 0.279 66 T C -1.097 173.497 174.700 -0.178 0.000 0.991 66 T CA -0.606 61.368 62.100 -0.209 0.000 0.979 66 T CB 0.885 69.692 68.868 -0.102 0.000 0.943 66 T HN 0.647 nan 8.240 nan 0.000 0.444 67 E N 3.845 123.937 120.200 -0.179 0.000 2.197 67 E HA 0.530 4.881 4.350 0.001 0.000 0.281 67 E C -0.460 176.258 176.600 0.198 0.000 0.995 67 E CA -0.555 55.842 56.400 -0.005 0.000 0.808 67 E CB 1.589 31.350 29.700 0.101 0.000 1.093 67 E HN 0.514 nan 8.360 nan 0.000 0.394 68 L N 2.438 123.807 121.223 0.242 0.000 2.299 68 L HA 0.324 4.665 4.340 0.001 0.000 0.268 68 L C 1.498 178.519 176.870 0.252 0.000 1.012 68 L CA -0.840 54.137 54.840 0.228 0.000 0.816 68 L CB 0.528 42.695 42.059 0.180 0.000 1.355 68 L HN 0.518 nan 8.230 nan 0.000 0.457 69 L N 0.195 121.510 121.223 0.153 0.000 2.042 69 L HA -0.181 4.159 4.340 0.001 0.000 0.210 69 L C 0.146 177.052 176.870 0.060 0.000 1.076 69 L CA 1.633 56.522 54.840 0.081 0.000 0.749 69 L CB -0.442 41.642 42.059 0.043 0.000 0.893 69 L HN 0.924 nan 8.230 nan 0.000 0.432 70 N N -4.021 114.744 118.700 0.108 0.000 3.179 70 N HA -0.012 4.729 4.740 0.001 0.000 0.250 70 N C -0.016 175.571 175.510 0.129 0.000 1.507 70 N CA -0.616 52.490 53.050 0.094 0.000 0.883 70 N CB 0.505 39.013 38.487 0.035 0.000 1.435 70 N HN -0.090 nan 8.380 nan 0.000 0.532 71 E N -0.860 119.399 120.200 0.098 0.000 2.204 71 E HA -0.178 4.172 4.350 0.001 0.000 0.194 71 E C 0.077 176.701 176.600 0.040 0.000 0.989 71 E CA 1.349 57.792 56.400 0.071 0.000 0.824 71 E CB -0.059 29.668 29.700 0.045 0.000 0.756 71 E HN 0.502 nan 8.360 nan 0.000 0.477 72 D N 0.467 120.883 120.400 0.028 0.000 2.097 72 D HA -0.155 4.485 4.640 0.001 0.000 0.197 72 D C 1.940 178.238 176.300 -0.004 0.000 0.984 72 D CA 0.579 54.581 54.000 0.002 0.000 0.826 72 D CB -0.237 40.560 40.800 -0.006 0.000 0.973 72 D HN 0.190 nan 8.370 nan 0.000 0.460 73 L N 1.194 122.435 121.223 0.031 0.000 2.042 73 L HA -0.134 4.207 4.340 0.001 0.000 0.210 73 L C 2.236 179.178 176.870 0.119 0.000 1.076 73 L CA 1.602 56.481 54.840 0.066 0.000 0.749 73 L CB -0.951 41.186 42.059 0.130 0.000 0.893 73 L HN -0.039 nan 8.230 nan 0.000 0.432 74 A N -1.165 121.727 122.820 0.120 0.000 1.902 74 A HA -0.254 4.067 4.320 0.001 0.000 0.217 74 A C 2.398 180.022 177.584 0.068 0.000 1.181 74 A CA 1.922 54.031 52.037 0.120 0.000 0.623 74 A CB -0.477 18.563 19.000 0.067 0.000 0.818 74 A HN 0.423 nan 8.150 nan 0.000 0.443 75 K N -0.332 120.077 120.400 0.015 0.000 2.057 75 K HA -0.163 4.158 4.320 0.001 0.000 0.207 75 K C 2.179 178.743 176.600 -0.061 0.000 1.049 75 K CA 1.609 57.886 56.287 -0.018 0.000 0.931 75 K CB -0.144 32.342 32.500 -0.023 0.000 0.714 75 K HN 0.517 nan 8.250 nan 0.000 0.440 76 K N 0.055 120.372 120.400 -0.139 0.000 2.059 76 K HA -0.231 4.090 4.320 0.001 0.000 0.212 76 K C 1.525 177.935 176.600 -0.318 0.000 1.050 76 K CA 1.927 58.024 56.287 -0.317 0.000 0.927 76 K CB -0.129 32.026 32.500 -0.574 0.000 0.714 76 K HN 0.263 nan 8.250 nan 0.000 0.447 77 Y N 0.032 120.349 120.300 0.029 0.000 2.500 77 Y HA 0.072 4.622 4.550 0.001 0.000 0.270 77 Y C 2.146 178.071 175.900 0.042 0.000 1.134 77 Y CA 0.123 58.254 58.100 0.051 0.000 1.293 77 Y CB 0.218 38.727 38.460 0.081 0.000 1.063 77 Y HN 0.055 nan 8.280 nan 0.000 0.534 78 K N 0.775 121.246 120.400 0.119 0.000 2.059 78 K HA -0.240 4.081 4.320 0.001 0.000 0.212 78 K C 0.453 177.062 176.600 0.015 0.000 1.050 78 K CA 2.271 58.579 56.287 0.036 0.000 0.927 78 K CB -0.128 32.371 32.500 -0.002 0.000 0.714 78 K HN 0.278 nan 8.250 nan 0.000 0.447 79 D N 0.171 120.588 120.400 0.028 0.000 2.398 79 D HA 0.007 4.647 4.640 0.001 0.000 0.210 79 D C -0.173 176.156 176.300 0.048 0.000 1.094 79 D CA 0.075 54.086 54.000 0.019 0.000 0.839 79 D CB 0.456 41.258 40.800 0.004 0.000 0.963 79 D HN 0.217 nan 8.370 nan 0.000 0.506 80 E N 0.502 120.759 120.200 0.096 0.000 2.349 80 E HA 0.177 4.528 4.350 0.001 0.000 0.265 80 E C -0.615 176.065 176.600 0.134 0.000 1.064 80 E CA -0.378 56.097 56.400 0.124 0.000 0.886 80 E CB 1.356 31.171 29.700 0.191 0.000 1.036 80 E HN -0.287 nan 8.360 nan 0.000 0.413 81 V N 5.291 125.270 119.914 0.108 0.000 2.408 81 V HA 0.340 4.461 4.120 0.001 0.000 0.267 81 V C -0.005 176.168 176.094 0.131 0.000 1.047 81 V CA -0.183 62.168 62.300 0.085 0.000 0.937 81 V CB 0.442 32.276 31.823 0.017 0.000 0.999 81 V HN 0.553 nan 8.190 nan 0.000 0.472 82 V N 2.110 122.094 119.914 0.116 0.000 3.141 82 V HA 0.779 4.900 4.120 0.001 0.000 0.312 82 V C -0.965 175.168 176.094 0.065 0.000 1.157 82 V CA -0.954 61.410 62.300 0.106 0.000 1.041 82 V CB 2.638 34.489 31.823 0.047 0.000 1.071 82 V HN 0.631 nan 8.190 nan 0.000 0.441 83 D N 0.341 120.779 120.400 0.063 0.000 2.299 83 D HA 0.744 5.385 4.640 0.001 0.000 0.243 83 D C -1.041 175.209 176.300 -0.082 0.000 0.982 83 D CA -0.212 53.820 54.000 0.052 0.000 0.924 83 D CB 2.450 43.353 40.800 0.172 0.000 1.238 83 D HN 0.543 nan 8.370 nan 0.000 0.484 84 V N 1.407 121.269 119.914 -0.087 0.000 2.709 84 V HA 0.415 4.535 4.120 0.001 0.000 0.308 84 V C -1.349 174.743 176.094 -0.003 0.000 1.062 84 V CA -0.792 61.412 62.300 -0.160 0.000 0.901 84 V CB 1.984 33.593 31.823 -0.356 0.000 1.003 84 V HN 0.543 nan 8.190 nan 0.000 0.425 85 Y N 2.515 122.737 120.300 -0.130 0.000 2.358 85 Y HA 0.727 5.277 4.550 0.001 0.000 0.324 85 Y C 0.010 175.848 175.900 -0.104 0.000 1.123 85 Y CA 0.097 58.150 58.100 -0.078 0.000 1.067 85 Y CB 1.999 40.417 38.460 -0.071 0.000 1.230 85 Y HN 0.896 nan 8.280 nan 0.000 0.429 86 G N 1.615 110.349 108.800 -0.110 0.000 2.550 86 G HA2 0.364 4.324 3.960 0.001 0.000 0.293 86 G HA3 0.364 4.324 3.960 0.001 0.000 0.293 86 G C -1.807 173.030 174.900 -0.105 0.000 1.402 86 G CA -0.898 44.170 45.100 -0.053 0.000 0.784 86 G HN 0.501 nan 8.290 nan 0.000 0.482 87 S N -0.587 115.109 115.700 -0.007 0.000 2.430 87 S HA 0.475 4.945 4.470 0.001 0.000 0.289 87 S C 0.407 175.070 174.600 0.106 0.000 1.143 87 S CA -0.607 57.628 58.200 0.057 0.000 1.067 87 S CB -0.471 62.807 63.200 0.129 0.000 0.964 87 S HN 0.802 nan 8.310 nan 0.000 0.485 88 N N 3.137 121.847 118.700 0.016 0.000 2.489 88 N HA 0.685 5.425 4.740 0.001 0.000 0.284 88 N C -0.814 174.803 175.510 0.178 0.000 1.158 88 N CA -0.813 52.184 53.050 -0.087 0.000 0.965 88 N CB 0.761 38.966 38.487 -0.471 0.000 1.195 88 N HN 0.607 nan 8.380 nan 0.000 0.506 89 Y N -3.109 117.096 120.300 -0.158 0.000 2.644 89 Y HA 0.505 5.055 4.550 0.000 0.000 0.338 89 Y C -0.899 174.817 175.900 -0.306 0.000 1.119 89 Y CA -1.125 56.950 58.100 -0.041 0.000 1.060 89 Y CB 0.944 39.444 38.460 0.066 0.000 1.294 89 Y HN 0.560 nan 8.280 nan 0.000 0.472 90 Y N -0.246 120.134 120.300 0.133 0.000 2.652 90 Y HA 0.331 4.882 4.550 0.001 0.000 0.274 90 Y C 0.324 176.288 175.900 0.107 0.000 1.148 90 Y CA -0.280 57.831 58.100 0.018 0.000 1.219 90 Y CB 0.540 39.023 38.460 0.038 0.000 1.337 90 Y HN 0.356 nan 8.280 nan 0.000 0.490 91 V N 3.517 123.640 119.914 0.348 0.000 2.485 91 V HA -0.011 4.109 4.120 0.001 0.000 0.287 91 V C -0.013 176.265 176.094 0.307 0.000 1.022 91 V CA 0.129 62.578 62.300 0.249 0.000 1.067 91 V CB -0.189 31.733 31.823 0.165 0.000 0.967 91 V HN 0.624 nan 8.190 nan 0.000 0.479 92 N N 1.609 120.465 118.700 0.260 0.000 2.776 92 N HA -0.177 4.564 4.740 0.001 0.000 0.249 92 N C -0.204 175.550 175.510 0.406 0.000 1.111 92 N CA 1.050 54.301 53.050 0.335 0.000 0.711 92 N CB -1.490 37.164 38.487 0.278 0.000 1.065 92 N HN 0.812 nan 8.380 nan 0.000 0.556 93 c N 2.196 120.933 118.600 0.230 0.000 2.285 93 c HA 0.675 5.246 4.570 0.001 0.000 0.335 93 c C -0.088 173.972 174.090 -0.051 0.000 1.267 93 c CA -0.572 55.708 56.329 -0.081 0.000 1.762 93 c CB -1.201 41.110 42.510 -0.330 0.000 2.365 93 c HN 0.313 nan 8.230 nan 0.000 0.527 94 Y N 4.473 124.822 120.300 0.082 0.000 2.492 94 Y HA 0.867 5.417 4.550 0.000 0.000 0.346 94 Y C -0.798 175.049 175.900 -0.088 0.000 0.997 94 Y CA -2.166 55.909 58.100 -0.041 0.000 1.025 94 Y CB 0.819 39.304 38.460 0.041 0.000 1.263 94 Y HN 0.786 nan 8.280 nan 0.000 0.454 95 F N -1.077 118.604 119.950 -0.449 0.000 2.654 95 F HA 0.576 5.103 4.527 0.001 0.000 0.315 95 F C -1.525 173.796 175.800 -0.799 0.000 1.042 95 F CA -1.296 56.017 58.000 -1.145 0.000 1.048 95 F CB 0.426 38.966 39.000 -0.767 0.000 1.287 95 F HN 0.468 nan 8.300 nan 0.000 0.501 96 S N 1.778 116.971 115.700 -0.846 0.000 2.549 96 S HA 0.208 4.679 4.470 0.001 0.000 0.283 96 S C 0.743 175.327 174.600 -0.027 0.000 1.320 96 S CA 0.081 58.163 58.200 -0.196 0.000 1.058 96 S CB 1.400 64.697 63.200 0.162 0.000 0.882 96 S HN 0.799 nan 8.310 nan 0.000 0.498 97 S N 1.961 117.638 115.700 -0.039 0.000 2.597 97 S HA 0.072 4.542 4.470 0.001 0.000 0.224 97 S C 0.397 175.015 174.600 0.030 0.000 0.955 97 S CA -0.334 57.868 58.200 0.004 0.000 0.933 97 S CB -0.295 62.845 63.200 -0.100 0.000 0.788 97 S HN 0.563 nan 8.310 nan 0.000 0.488 98 K N 2.263 122.702 120.400 0.065 0.000 3.657 98 K HA -0.181 4.140 4.320 0.001 0.000 0.269 98 K C -0.343 176.293 176.600 0.059 0.000 0.797 98 K CA 0.921 57.255 56.287 0.078 0.000 0.585 98 K CB -1.277 31.287 32.500 0.106 0.000 1.714 98 K HN 0.583 nan 8.250 nan 0.000 0.448 99 D N -0.919 119.508 120.400 0.046 0.000 2.530 99 D HA 0.013 4.654 4.640 0.001 0.000 0.290 99 D C 0.245 176.584 176.300 0.064 0.000 1.398 99 D CA -0.257 53.769 54.000 0.042 0.000 0.848 99 D CB 0.376 41.178 40.800 0.004 0.000 1.279 99 D HN 0.129 nan 8.370 nan 0.000 0.483 100 N N 0.013 118.772 118.700 0.098 0.000 3.594 100 N HA -0.283 4.458 4.740 0.001 0.000 0.203 100 N C 0.651 176.143 175.510 -0.031 0.000 0.298 100 N CA 2.007 55.176 53.050 0.198 0.000 2.288 100 N CB -1.015 37.748 38.487 0.460 0.000 1.381 100 N HN 0.020 nan 8.380 nan 0.000 0.377 101 V N 1.076 120.794 119.914 -0.327 0.000 5.176 101 V HA -0.241 3.879 4.120 0.001 0.000 0.252 101 V C 1.564 177.085 176.094 -0.955 0.000 0.665 101 V CA 1.747 63.391 62.300 -1.093 0.000 0.654 101 V CB -1.910 29.401 31.823 -0.855 0.000 0.440 101 V HN 0.630 nan 8.190 nan 0.000 0.806 102 W N -0.379 120.629 121.300 -0.486 0.000 2.961 102 W HA 0.064 4.725 4.660 0.001 0.000 0.240 102 W C 1.293 177.723 176.519 -0.149 0.000 1.305 102 W CA 0.470 57.673 57.345 -0.238 0.000 1.465 102 W CB -0.639 28.789 29.460 -0.053 0.000 1.135 102 W HN 0.870 nan 8.180 nan 0.000 0.688 103 W N 0.384 121.390 121.300 -0.491 0.000 3.132 103 W HA 0.267 4.928 4.660 0.000 0.000 0.364 103 W C -0.729 175.662 176.519 -0.213 0.000 1.129 103 W CA -0.692 56.400 57.345 -0.421 0.000 1.815 103 W CB -1.437 27.523 29.460 -0.833 0.000 1.099 103 W HN -0.153 nan 8.180 nan 0.000 0.605 104 H N 1.123 119.969 119.070 -0.374 0.000 2.504 104 H HA 0.416 4.972 4.556 0.001 0.000 0.322 104 H C 0.817 176.070 175.328 -0.124 0.000 1.055 104 H CA -0.899 55.004 56.048 -0.241 0.000 1.231 104 H CB 1.457 30.976 29.762 -0.406 0.000 1.417 104 H HN -0.000 nan 8.280 nan 0.000 0.472 105 G N 3.017 111.887 108.800 0.117 0.000 2.368 105 G HA2 0.092 4.053 3.960 0.001 0.000 0.233 105 G HA3 0.092 4.053 3.960 0.001 0.000 0.233 105 G C -0.252 174.705 174.900 0.095 0.000 1.267 105 G CA 0.012 45.175 45.100 0.105 0.000 0.873 105 G HN 0.528 nan 8.290 nan 0.000 0.539 106 K N 0.304 120.762 120.400 0.096 0.000 2.469 106 K HA 0.647 4.967 4.320 0.001 0.000 0.254 106 K C -0.679 175.944 176.600 0.039 0.000 0.939 106 K CA -0.667 55.635 56.287 0.024 0.000 0.812 106 K CB 2.619 34.892 32.500 -0.379 0.000 1.301 106 K HN 0.530 nan 8.250 nan 0.000 0.433 107 T N 0.272 114.774 114.554 -0.087 0.000 2.864 107 T HA 0.574 4.925 4.350 0.001 0.000 0.299 107 T C -1.380 173.035 174.700 -0.475 0.000 1.166 107 T CA -0.388 61.412 62.100 -0.500 0.000 1.007 107 T CB 0.896 69.195 68.868 -0.949 0.000 1.219 107 T HN 0.690 nan 8.240 nan 0.000 0.506 108 c N 3.308 121.429 118.600 -0.798 0.000 2.848 108 c HA 0.967 5.538 4.570 0.001 0.000 0.317 108 c C -0.273 173.375 174.090 -0.736 0.000 1.260 108 c CA -0.727 55.116 56.329 -0.811 0.000 1.656 108 c CB 1.046 42.894 42.510 -1.104 0.000 2.174 108 c HN 1.077 nan 8.230 nan 0.000 0.479 109 M N 0.371 119.682 119.600 -0.482 0.000 3.084 109 M HA 0.665 5.145 4.480 0.001 0.000 0.273 109 M C -2.288 173.794 176.300 -0.362 0.000 1.242 109 M CA -0.692 54.476 55.300 -0.220 0.000 0.819 109 M CB 1.623 34.115 32.600 -0.180 0.000 1.625 109 M HN 0.563 nan 8.290 nan 0.000 0.493 110 Y N 0.077 120.438 120.300 0.102 0.000 2.462 110 Y HA 0.693 5.244 4.550 0.001 0.000 0.346 110 Y C 1.072 177.002 175.900 0.051 0.000 0.976 110 Y CA 0.421 58.579 58.100 0.096 0.000 1.044 110 Y CB 1.865 40.407 38.460 0.138 0.000 1.230 110 Y HN 1.109 nan 8.280 nan 0.000 0.455 111 G N 1.689 110.590 108.800 0.168 0.000 2.684 111 G HA2 -0.106 3.855 3.960 0.001 0.000 0.332 111 G HA3 -0.106 3.855 3.960 0.001 0.000 0.332 111 G C 1.140 176.010 174.900 -0.049 0.000 1.306 111 G CA 0.893 46.023 45.100 0.051 0.000 1.002 111 G HN 2.061 nan 8.290 nan 0.000 0.545 112 G N -1.531 107.224 108.800 -0.074 0.000 2.153 112 G HA2 -0.146 3.814 3.960 0.001 0.000 0.252 112 G HA3 -0.146 3.814 3.960 0.001 0.000 0.252 112 G C 0.267 175.071 174.900 -0.160 0.000 0.994 112 G CA 0.826 45.867 45.100 -0.099 0.000 0.698 112 G HN 1.411 nan 8.290 nan 0.000 0.521 113 I N 1.568 121.990 120.570 -0.247 0.000 2.378 113 I HA 0.548 4.719 4.170 0.001 0.000 0.291 113 I C 0.328 176.219 176.117 -0.376 0.000 0.992 113 I CA -0.334 60.739 61.300 -0.377 0.000 1.154 113 I CB 2.103 39.740 38.000 -0.605 0.000 1.315 113 I HN 0.228 nan 8.210 nan 0.000 0.448 114 T N 2.243 116.669 114.554 -0.213 0.000 2.886 114 T HA 0.427 4.778 4.350 0.001 0.000 0.292 114 T C -0.484 174.229 174.700 0.022 0.000 1.012 114 T CA -1.211 60.836 62.100 -0.088 0.000 0.982 114 T CB 1.527 70.361 68.868 -0.055 0.000 1.018 114 T HN 0.381 nan 8.240 nan 0.000 0.451 115 K N 2.266 122.746 120.400 0.133 0.000 2.550 115 K HA -0.062 4.258 4.320 0.001 0.000 0.280 115 K C 1.025 177.710 176.600 0.141 0.000 0.987 115 K CA -0.310 56.078 56.287 0.168 0.000 1.048 115 K CB 0.403 32.997 32.500 0.157 0.000 0.879 115 K HN 0.711 nan 8.250 nan 0.000 0.491 116 H N 2.157 121.273 119.070 0.076 0.000 2.343 116 H HA -0.038 4.518 4.556 0.001 0.000 0.303 116 H C -0.131 175.246 175.328 0.083 0.000 1.068 116 H CA 0.960 57.060 56.048 0.087 0.000 1.359 116 H CB 0.536 30.315 29.762 0.027 0.000 1.402 116 H HN 0.571 nan 8.280 nan 0.000 0.515 117 E N -0.183 120.083 120.200 0.110 0.000 2.351 117 E HA 0.199 4.550 4.350 0.001 0.000 0.266 117 E C 0.698 177.291 176.600 -0.012 0.000 1.031 117 E CA 0.993 57.417 56.400 0.040 0.000 0.911 117 E CB 0.076 29.832 29.700 0.094 0.000 0.986 117 E HN 0.685 nan 8.360 nan 0.000 0.446 118 G N 4.158 112.927 108.800 -0.052 0.000 2.194 118 G HA2 -0.315 3.646 3.960 0.001 0.000 0.236 118 G HA3 -0.315 3.646 3.960 0.001 0.000 0.236 118 G C 0.998 175.837 174.900 -0.101 0.000 0.987 118 G CA 0.335 45.403 45.100 -0.054 0.000 0.635 118 G HN 0.550 nan 8.290 nan 0.000 0.520 119 N N 0.105 118.732 118.700 -0.122 0.000 2.205 119 N HA 0.169 4.910 4.740 0.001 0.000 0.201 119 N C 0.408 175.642 175.510 -0.459 0.000 1.128 119 N CA 0.115 53.033 53.050 -0.219 0.000 0.867 119 N CB 0.121 38.516 38.487 -0.153 0.000 0.996 119 N HN 0.615 nan 8.380 nan 0.000 0.503 120 H N -0.835 117.964 119.070 -0.452 0.000 2.573 120 H HA 0.217 4.773 4.556 0.001 0.000 0.351 120 H C -0.278 174.784 175.328 -0.444 0.000 1.163 120 H CA -0.587 55.171 56.048 -0.485 0.000 1.205 120 H CB 1.110 30.689 29.762 -0.304 0.000 1.605 120 H HN -0.068 nan 8.280 nan 0.000 0.525 121 F N 0.224 120.198 119.950 0.040 0.000 2.352 121 F HA 0.087 4.614 4.527 0.001 0.000 0.304 121 F C 0.652 176.481 175.800 0.048 0.000 1.215 121 F CA -0.658 57.357 58.000 0.025 0.000 1.121 121 F CB 0.511 39.511 39.000 0.000 0.000 1.329 121 F HN 0.473 nan 8.300 nan 0.000 0.528 122 D N 0.119 120.665 120.400 0.244 0.000 2.255 122 D HA 0.177 4.818 4.640 0.001 0.000 0.249 122 D C -0.472 175.900 176.300 0.121 0.000 1.078 122 D CA -0.366 53.717 54.000 0.137 0.000 0.896 122 D CB 0.233 41.090 40.800 0.096 0.000 1.194 122 D HN 0.388 nan 8.370 nan 0.000 0.429 123 N N 1.912 120.668 118.700 0.093 0.000 2.735 123 N HA -0.207 4.533 4.740 0.001 0.000 0.248 123 N C 0.863 176.419 175.510 0.076 0.000 1.083 123 N CA 0.985 54.077 53.050 0.071 0.000 0.703 123 N CB -1.151 37.367 38.487 0.052 0.000 1.005 123 N HN 0.969 nan 8.380 nan 0.000 0.550 124 G N -1.045 107.818 108.800 0.106 0.000 2.143 124 G HA2 -0.323 3.637 3.960 0.001 0.000 0.249 124 G HA3 -0.323 3.637 3.960 0.001 0.000 0.249 124 G C 0.091 175.047 174.900 0.093 0.000 0.981 124 G CA 0.216 45.379 45.100 0.106 0.000 0.665 124 G HN 0.504 nan 8.290 nan 0.000 0.528 125 N N -0.071 118.686 118.700 0.095 0.000 2.508 125 N HA 0.515 5.255 4.740 0.001 0.000 0.264 125 N C 0.343 175.834 175.510 -0.032 0.000 1.216 125 N CA 0.303 53.353 53.050 0.000 0.000 0.943 125 N CB 0.859 39.311 38.487 -0.058 0.000 1.113 125 N HN 0.358 nan 8.380 nan 0.000 0.447 126 L N 1.395 122.533 121.223 -0.142 0.000 2.365 126 L HA 0.284 4.625 4.340 0.001 0.000 0.273 126 L C 0.088 176.761 176.870 -0.329 0.000 1.000 126 L CA -0.961 53.793 54.840 -0.143 0.000 0.819 126 L CB 1.979 44.012 42.059 -0.044 0.000 1.284 126 L HN 0.387 nan 8.230 nan 0.000 0.418 127 Q N 2.848 122.416 119.800 -0.387 0.000 2.267 127 Q HA 0.239 4.579 4.340 0.001 0.000 0.255 127 Q C -0.758 175.156 176.000 -0.144 0.000 0.923 127 Q CA -0.101 55.502 55.803 -0.333 0.000 0.925 127 Q CB 0.854 29.462 28.738 -0.217 0.000 1.195 127 Q HN 0.392 nan 8.270 nan 0.000 0.417 128 N N 2.348 120.968 118.700 -0.134 0.000 2.530 128 N HA 0.370 5.110 4.740 0.001 0.000 0.277 128 N C -1.280 174.172 175.510 -0.096 0.000 1.168 128 N CA -0.211 52.779 53.050 -0.101 0.000 0.979 128 N CB 1.417 39.844 38.487 -0.101 0.000 1.141 128 N HN 0.386 nan 8.380 nan 0.000 0.459 129 V N 2.230 122.079 119.914 -0.107 0.000 2.577 129 V HA 0.299 4.419 4.120 0.001 0.000 0.303 129 V C -0.293 175.675 176.094 -0.210 0.000 1.042 129 V CA -0.923 61.300 62.300 -0.127 0.000 0.872 129 V CB 1.891 33.662 31.823 -0.088 0.000 0.998 129 V HN 0.433 nan 8.190 nan 0.000 0.423 130 L N 6.156 127.239 121.223 -0.232 0.000 2.326 130 L HA 0.683 5.024 4.340 0.001 0.000 0.278 130 L C -0.402 176.196 176.870 -0.453 0.000 1.092 130 L CA 0.348 54.992 54.840 -0.326 0.000 0.810 130 L CB 1.521 43.434 42.059 -0.244 0.000 1.153 130 L HN 0.479 nan 8.230 nan 0.000 0.439 131 V N 5.918 125.396 119.914 -0.727 0.000 2.444 131 V HA 0.561 4.682 4.120 0.001 0.000 0.294 131 V C -0.054 175.591 176.094 -0.748 0.000 1.022 131 V CA -0.701 61.089 62.300 -0.851 0.000 0.850 131 V CB 1.482 32.442 31.823 -1.438 0.000 0.992 131 V HN 0.700 nan 8.190 nan 0.000 0.426 132 R N 3.082 123.285 120.500 -0.494 0.000 2.393 132 R HA 0.754 5.094 4.340 0.001 0.000 0.310 132 R C -1.198 174.808 176.300 -0.491 0.000 0.968 132 R CA -0.614 55.215 56.100 -0.453 0.000 0.867 132 R CB 2.252 32.351 30.300 -0.335 0.000 1.124 132 R HN 0.518 nan 8.270 nan 0.000 0.450 133 V N 3.947 123.538 119.914 -0.538 0.000 2.581 133 V HA 0.404 4.525 4.120 0.001 0.000 0.303 133 V C -1.024 174.632 176.094 -0.730 0.000 1.041 133 V CA -0.766 61.262 62.300 -0.453 0.000 0.907 133 V CB 1.372 33.082 31.823 -0.188 0.000 0.994 133 V HN 0.587 nan 8.190 nan 0.000 0.442 134 Y N 1.733 121.822 120.300 -0.351 0.000 2.376 134 Y HA 0.575 5.126 4.550 0.001 0.000 0.340 134 Y C 0.221 176.013 175.900 -0.179 0.000 0.965 134 Y CA -0.810 57.143 58.100 -0.245 0.000 1.078 134 Y CB 1.737 40.034 38.460 -0.272 0.000 1.193 134 Y HN 0.570 nan 8.280 nan 0.000 0.452 135 E N 3.166 123.381 120.200 0.026 0.000 2.191 135 E HA 0.268 4.618 4.350 0.001 0.000 0.263 135 E C -0.792 175.859 176.600 0.085 0.000 0.881 135 E CA -0.799 55.626 56.400 0.042 0.000 0.757 135 E CB 1.111 30.848 29.700 0.063 0.000 1.147 135 E HN 0.623 nan 8.360 nan 0.000 0.414 136 N N 3.417 122.173 118.700 0.092 0.000 2.738 136 N HA -0.222 4.518 4.740 0.001 0.000 0.249 136 N C -0.790 174.770 175.510 0.083 0.000 1.047 136 N CA 1.159 54.259 53.050 0.083 0.000 0.707 136 N CB -0.919 37.613 38.487 0.075 0.000 0.937 136 N HN 0.795 nan 8.380 nan 0.000 0.545 137 K N -2.327 118.139 120.400 0.110 0.000 3.088 137 K HA -0.265 4.056 4.320 0.001 0.000 0.273 137 K C -0.388 176.299 176.600 0.145 0.000 1.111 137 K CA 1.147 57.503 56.287 0.115 0.000 0.803 137 K CB -0.924 31.606 32.500 0.049 0.000 1.226 137 K HN 0.509 nan 8.250 nan 0.000 0.485 138 R N 1.181 121.781 120.500 0.167 0.000 2.513 138 R HA 0.153 4.493 4.340 0.001 0.000 0.301 138 R C -0.320 176.037 176.300 0.096 0.000 0.968 138 R CA -0.828 55.358 56.100 0.144 0.000 0.872 138 R CB 1.036 31.374 30.300 0.063 0.000 1.177 138 R HN 0.340 nan 8.270 nan 0.000 0.444 139 N N 1.032 119.745 118.700 0.022 0.000 2.217 139 N HA -0.156 4.584 4.740 0.001 0.000 0.268 139 N C 0.307 175.678 175.510 -0.231 0.000 1.290 139 N CA 0.411 53.220 53.050 -0.401 0.000 0.831 139 N CB 0.710 38.994 38.487 -0.338 0.000 1.057 139 N HN 0.673 nan 8.380 nan 0.000 0.481 140 T N 0.262 114.659 114.554 -0.262 0.000 3.286 140 T HA 0.174 4.524 4.350 0.001 0.000 0.237 140 T C 0.937 175.565 174.700 -0.120 0.000 0.969 140 T CA 0.012 62.035 62.100 -0.130 0.000 1.298 140 T CB 0.057 68.881 68.868 -0.073 0.000 1.053 140 T HN 0.640 nan 8.240 nan 0.000 0.402 141 I N 1.123 121.618 120.570 -0.125 0.000 3.145 141 I HA 0.841 5.012 4.170 0.001 0.000 0.313 141 I C -1.246 174.803 176.117 -0.114 0.000 1.122 141 I CA -1.203 60.058 61.300 -0.065 0.000 0.987 141 I CB 1.760 39.789 38.000 0.049 0.000 1.236 141 I HN 0.520 nan 8.210 nan 0.000 0.453 142 S N 2.483 118.133 115.700 -0.083 0.000 2.595 142 S HA 0.927 5.398 4.470 0.001 0.000 0.281 142 S C -0.973 173.573 174.600 -0.090 0.000 1.117 142 S CA -0.526 57.562 58.200 -0.186 0.000 0.873 142 S CB 2.157 65.215 63.200 -0.238 0.000 1.108 142 S HN 1.055 nan 8.310 nan 0.000 0.477 143 F N -1.224 118.506 119.950 -0.368 0.000 2.686 143 F HA 0.773 5.300 4.527 0.001 0.000 0.311 143 F C -0.918 174.661 175.800 -0.370 0.000 1.128 143 F CA -1.007 56.723 58.000 -0.451 0.000 0.946 143 F CB 0.839 39.238 39.000 -1.002 0.000 1.336 143 F HN 0.507 nan 8.300 nan 0.000 0.457 144 E N 1.575 121.691 120.200 -0.140 0.000 2.222 144 E HA 0.601 4.952 4.350 0.001 0.000 0.272 144 E C -0.803 175.776 176.600 -0.034 0.000 0.982 144 E CA -0.937 55.363 56.400 -0.166 0.000 0.842 144 E CB 2.714 32.355 29.700 -0.098 0.000 1.144 144 E HN 0.716 nan 8.360 nan 0.000 0.397 145 V N -0.857 119.014 119.914 -0.072 0.000 2.864 145 V HA 0.577 4.697 4.120 0.001 0.000 0.314 145 V C -0.716 175.361 176.094 -0.028 0.000 1.073 145 V CA -0.962 61.344 62.300 0.010 0.000 0.956 145 V CB 1.833 33.675 31.823 0.032 0.000 1.023 145 V HN 0.478 nan 8.190 nan 0.000 0.435 146 Q N 1.052 120.843 119.800 -0.014 0.000 2.306 146 Q HA 0.799 5.140 4.340 0.001 0.000 0.265 146 Q C -0.340 175.633 176.000 -0.045 0.000 1.022 146 Q CA -0.180 55.604 55.803 -0.031 0.000 0.853 146 Q CB 2.059 30.788 28.738 -0.015 0.000 1.327 146 Q HN 1.077 nan 8.270 nan 0.000 0.449 147 T N -0.576 113.960 114.554 -0.030 0.000 2.883 147 T HA 0.304 4.655 4.350 0.001 0.000 0.301 147 T C -0.802 173.943 174.700 0.075 0.000 1.158 147 T CA -0.684 61.397 62.100 -0.032 0.000 1.007 147 T CB 0.855 69.681 68.868 -0.070 0.000 1.186 147 T HN 0.716 nan 8.240 nan 0.000 0.499 148 D N 1.665 122.091 120.400 0.045 0.000 2.340 148 D HA 0.168 4.809 4.640 0.001 0.000 0.217 148 D C 0.032 176.227 176.300 -0.176 0.000 1.081 148 D CA -0.051 54.006 54.000 0.096 0.000 0.842 148 D CB 0.200 41.029 40.800 0.048 0.000 0.934 148 D HN 0.380 nan 8.370 nan 0.000 0.511 149 K N 0.399 120.698 120.400 -0.169 0.000 2.221 149 K HA 0.334 4.655 4.320 0.001 0.000 0.258 149 K C 0.674 177.101 176.600 -0.289 0.000 0.944 149 K CA -0.723 55.321 56.287 -0.404 0.000 0.823 149 K CB 2.609 34.944 32.500 -0.275 0.000 1.113 149 K HN -0.273 nan 8.250 nan 0.000 0.431 150 K N 0.445 120.535 120.400 -0.516 0.000 2.001 150 K HA -0.051 4.269 4.320 0.001 0.000 0.208 150 K C 0.809 177.359 176.600 -0.083 0.000 1.048 150 K CA 1.007 57.144 56.287 -0.249 0.000 0.932 150 K CB 0.094 32.408 32.500 -0.311 0.000 0.715 150 K HN 0.340 nan 8.250 nan 0.000 0.437 151 S N 1.003 116.635 115.700 -0.113 0.000 2.422 151 S HA 0.318 4.788 4.470 0.001 0.000 0.308 151 S C -1.080 173.479 174.600 -0.068 0.000 1.097 151 S CA -0.718 57.449 58.200 -0.054 0.000 1.099 151 S CB 0.990 64.167 63.200 -0.038 0.000 0.976 151 S HN 0.053 nan 8.310 nan 0.000 0.471 152 V N 5.692 125.582 119.914 -0.041 0.000 2.735 152 V HA 0.705 4.825 4.120 0.001 0.000 0.310 152 V C 0.237 176.308 176.094 -0.038 0.000 1.061 152 V CA -0.539 61.726 62.300 -0.060 0.000 0.913 152 V CB 2.116 33.906 31.823 -0.054 0.000 1.005 152 V HN 1.026 nan 8.190 nan 0.000 0.428 153 T N 3.866 118.384 114.554 -0.059 0.000 2.926 153 T HA 0.380 4.731 4.350 0.001 0.000 0.307 153 T C 1.358 176.035 174.700 -0.038 0.000 1.059 153 T CA 0.262 62.331 62.100 -0.051 0.000 1.122 153 T CB 1.307 70.134 68.868 -0.069 0.000 0.972 153 T HN 1.359 nan 8.240 nan 0.000 0.545 154 A N 1.384 124.172 122.820 -0.054 0.000 1.978 154 A HA -0.158 4.162 4.320 0.001 0.000 0.220 154 A C 2.426 180.032 177.584 0.036 0.000 1.170 154 A CA 1.930 53.867 52.037 -0.168 0.000 0.636 154 A CB -1.065 17.734 19.000 -0.334 0.000 0.810 154 A HN 1.013 nan 8.150 nan 0.000 0.448 155 Q N -0.358 119.422 119.800 -0.033 0.000 2.030 155 Q HA -0.285 4.056 4.340 0.001 0.000 0.204 155 Q C 2.116 178.067 176.000 -0.081 0.000 0.986 155 Q CA 2.160 57.781 55.803 -0.303 0.000 0.843 155 Q CB -0.251 28.093 28.738 -0.657 0.000 0.904 155 Q HN 0.807 nan 8.270 nan 0.000 0.420 156 E N -0.067 120.093 120.200 -0.068 0.000 2.070 156 E HA -0.233 4.118 4.350 0.001 0.000 0.197 156 E C 2.104 178.644 176.600 -0.099 0.000 1.004 156 E CA 1.530 57.814 56.400 -0.194 0.000 0.805 156 E CB -0.193 29.218 29.700 -0.482 0.000 0.744 156 E HN 0.459 nan 8.360 nan 0.000 0.451 157 L N 0.713 121.959 121.223 0.039 0.000 2.017 157 L HA -0.188 4.153 4.340 0.001 0.000 0.208 157 L C 2.592 179.635 176.870 0.288 0.000 1.073 157 L CA 1.372 56.309 54.840 0.162 0.000 0.745 157 L CB -0.647 41.606 42.059 0.323 0.000 0.894 157 L HN 0.254 nan 8.230 nan 0.000 0.432 158 D N 0.867 121.551 120.400 0.473 0.000 2.106 158 D HA -0.222 4.418 4.640 0.001 0.000 0.191 158 D C 2.178 178.719 176.300 0.400 0.000 0.997 158 D CA 1.623 55.933 54.000 0.516 0.000 0.834 158 D CB -0.108 41.127 40.800 0.726 0.000 0.956 158 D HN 0.252 nan 8.370 nan 0.000 0.448 159 I N 0.151 120.993 120.570 0.452 0.000 2.151 159 I HA -0.308 3.863 4.170 0.001 0.000 0.243 159 I C 2.523 178.883 176.117 0.405 0.000 1.080 159 I CA 1.371 63.010 61.300 0.565 0.000 1.339 159 I CB -0.268 38.047 38.000 0.524 0.000 1.039 159 I HN 0.049 nan 8.210 nan 0.000 0.409 160 K N 0.700 121.259 120.400 0.265 0.000 2.057 160 K HA -0.140 4.181 4.320 0.001 0.000 0.207 160 K C 2.273 179.051 176.600 0.297 0.000 1.049 160 K CA 1.481 57.898 56.287 0.217 0.000 0.931 160 K CB -0.258 32.298 32.500 0.094 0.000 0.714 160 K HN 0.338 nan 8.250 nan 0.000 0.440 161 A N 1.775 124.773 122.820 0.296 0.000 1.873 161 A HA -0.165 4.156 4.320 0.001 0.000 0.215 161 A C 2.053 179.840 177.584 0.337 0.000 1.186 161 A CA 1.255 53.529 52.037 0.394 0.000 0.616 161 A CB -0.341 18.788 19.000 0.215 0.000 0.823 161 A HN 0.205 nan 8.150 nan 0.000 0.442 162 R N -0.654 119.988 120.500 0.237 0.000 2.090 162 R HA -0.121 4.220 4.340 0.001 0.000 0.228 162 R C 2.147 178.572 176.300 0.208 0.000 1.110 162 R CA 1.314 57.502 56.100 0.147 0.000 0.973 162 R CB -0.560 29.730 30.300 -0.017 0.000 0.869 162 R HN 0.644 nan 8.270 nan 0.000 0.440 163 N N 1.165 120.042 118.700 0.294 0.000 2.036 163 N HA -0.243 4.497 4.740 0.001 0.000 0.195 163 N C 1.528 177.120 175.510 0.137 0.000 1.037 163 N CA 1.546 54.750 53.050 0.256 0.000 0.855 163 N CB -0.332 38.325 38.487 0.283 0.000 1.033 163 N HN 0.169 nan 8.380 nan 0.000 0.423 164 F N 0.564 120.487 119.950 -0.044 0.000 2.095 164 F HA -0.070 4.458 4.527 0.001 0.000 0.298 164 F C 1.907 177.523 175.800 -0.307 0.000 1.104 164 F CA 1.313 59.155 58.000 -0.264 0.000 1.232 164 F CB -0.176 38.441 39.000 -0.639 0.000 0.987 164 F HN 0.092 nan 8.300 nan 0.000 0.475 165 L N -0.273 120.964 121.223 0.023 0.000 2.217 165 L HA -0.151 4.190 4.340 0.001 0.000 0.211 165 L C 2.310 179.120 176.870 -0.099 0.000 1.107 165 L CA 0.687 55.497 54.840 -0.051 0.000 0.783 165 L CB -0.520 41.533 42.059 -0.010 0.000 0.919 165 L HN 0.195 nan 8.230 nan 0.000 0.442 166 I N 0.145 120.688 120.570 -0.046 0.000 2.208 166 I HA -0.327 3.843 4.170 0.001 0.000 0.245 166 I C 2.178 178.263 176.117 -0.054 0.000 1.097 166 I CA 1.309 62.608 61.300 -0.002 0.000 1.363 166 I CB -0.336 37.740 38.000 0.127 0.000 1.051 166 I HN 0.366 nan 8.210 nan 0.000 0.413 167 N N 0.426 119.044 118.700 -0.137 0.000 2.250 167 N HA -0.142 4.599 4.740 0.001 0.000 0.181 167 N C 1.835 177.187 175.510 -0.264 0.000 1.017 167 N CA 1.023 53.963 53.050 -0.183 0.000 0.866 167 N CB -0.055 38.295 38.487 -0.227 0.000 0.985 167 N HN 0.260 nan 8.380 nan 0.000 0.429 168 K N 1.022 121.168 120.400 -0.423 0.000 2.128 168 K HA 0.126 4.446 4.320 0.001 0.000 0.202 168 K C 1.120 177.620 176.600 -0.167 0.000 1.050 168 K CA 1.094 57.141 56.287 -0.400 0.000 0.966 168 K CB 0.376 32.424 32.500 -0.753 0.000 0.759 168 K HN -0.163 nan 8.250 nan 0.000 0.454 169 K N 0.577 120.917 120.400 -0.099 0.000 2.387 169 K HA 0.172 4.493 4.320 0.001 0.000 0.203 169 K C -0.440 176.197 176.600 0.063 0.000 1.030 169 K CA 0.013 56.318 56.287 0.031 0.000 1.099 169 K CB 0.729 33.299 32.500 0.116 0.000 0.863 169 K HN 0.158 nan 8.250 nan 0.000 0.529 170 N N 1.603 120.307 118.700 0.005 0.000 2.735 170 N HA -0.207 4.534 4.740 0.001 0.000 0.248 170 N C 0.909 176.448 175.510 0.048 0.000 1.083 170 N CA 0.458 53.522 53.050 0.022 0.000 0.703 170 N CB -1.501 36.986 38.487 0.001 0.000 1.005 170 N HN 0.191 nan 8.380 nan 0.000 0.550 171 L N -0.628 120.604 121.223 0.014 0.000 2.034 171 L HA -0.154 4.186 4.340 0.001 0.000 0.217 171 L C 0.242 176.957 176.870 -0.258 0.000 1.077 171 L CA 1.956 56.721 54.840 -0.125 0.000 0.769 171 L CB -0.223 41.585 42.059 -0.417 0.000 0.890 171 L HN 0.362 nan 8.230 nan 0.000 0.435 172 Y N -0.752 119.622 120.300 0.123 0.000 2.406 172 Y HA 0.543 5.093 4.550 0.001 0.000 0.340 172 Y C 0.198 176.155 175.900 0.094 0.000 0.975 172 Y CA -1.181 56.974 58.100 0.093 0.000 1.056 172 Y CB 1.301 39.808 38.460 0.080 0.000 1.210 172 Y HN 0.055 nan 8.280 nan 0.000 0.448 173 E N 1.526 121.876 120.200 0.250 0.000 2.281 173 E HA 0.218 4.568 4.350 0.001 0.000 0.257 173 E C 0.029 176.764 176.600 0.225 0.000 0.971 173 E CA -0.851 55.675 56.400 0.210 0.000 0.839 173 E CB 1.505 31.298 29.700 0.155 0.000 1.238 173 E HN 0.617 nan 8.360 nan 0.000 0.412 174 F N 1.842 121.853 119.950 0.101 0.000 2.043 174 F HA -0.294 4.233 4.527 -0.000 0.000 0.297 174 F C 1.963 177.816 175.800 0.087 0.000 1.121 174 F CA 2.428 60.482 58.000 0.090 0.000 1.199 174 F CB -0.110 38.930 39.000 0.067 0.000 0.968 174 F HN 0.451 nan 8.300 nan 0.000 0.478 175 N N -1.057 117.719 118.700 0.127 0.000 2.182 175 N HA 0.001 4.742 4.740 0.001 0.000 0.186 175 N C 0.942 176.452 175.510 0.001 0.000 1.036 175 N CA 1.216 54.259 53.050 -0.011 0.000 0.850 175 N CB 0.092 38.669 38.487 0.150 0.000 1.010 175 N HN 0.338 nan 8.380 nan 0.000 0.432 176 S N -2.217 113.527 115.700 0.074 0.000 3.516 176 S HA 0.654 5.125 4.470 0.001 0.000 0.288 176 S C -1.376 173.306 174.600 0.136 0.000 1.051 176 S CA -0.679 57.584 58.200 0.104 0.000 1.109 176 S CB 0.550 63.795 63.200 0.076 0.000 1.338 176 S HN 0.176 nan 8.310 nan 0.000 0.743 177 S N 0.701 116.475 115.700 0.123 0.000 2.541 177 S HA 0.611 5.081 4.470 0.001 0.000 0.280 177 S C -2.350 172.240 174.600 -0.016 0.000 1.112 177 S CA -1.613 56.652 58.200 0.109 0.000 0.925 177 S CB 1.743 65.062 63.200 0.199 0.000 1.067 177 S HN 0.490 nan 8.310 nan 0.000 0.479 178 P HA 0.073 nan 4.420 nan 0.000 0.233 178 P C -0.497 176.497 177.300 -0.511 0.000 1.167 178 P CA 0.624 63.502 63.100 -0.370 0.000 0.770 178 P CB -0.140 31.251 31.700 -0.516 0.000 0.837 179 Y N -0.437 119.874 120.300 0.018 0.000 2.376 179 Y HA 0.283 4.834 4.550 0.001 0.000 0.325 179 Y C 1.925 177.856 175.900 0.053 0.000 1.199 179 Y CA -0.675 57.439 58.100 0.023 0.000 1.206 179 Y CB 1.073 39.532 38.460 -0.001 0.000 1.229 179 Y HN -0.253 nan 8.280 nan 0.000 0.480 180 E N 0.619 120.954 120.200 0.227 0.000 2.162 180 E HA 0.045 4.396 4.350 0.001 0.000 0.193 180 E C -0.035 176.672 176.600 0.178 0.000 0.953 180 E CA 0.884 57.382 56.400 0.163 0.000 0.849 180 E CB 0.331 30.105 29.700 0.124 0.000 0.810 180 E HN 0.692 nan 8.360 nan 0.000 0.470 181 T N -2.738 111.924 114.554 0.180 0.000 2.896 181 T HA 0.822 5.172 4.350 0.001 0.000 0.297 181 T C -0.029 174.756 174.700 0.141 0.000 1.108 181 T CA -0.569 61.631 62.100 0.167 0.000 1.004 181 T CB 1.859 70.812 68.868 0.142 0.000 1.159 181 T HN 0.160 nan 8.240 nan 0.000 0.499 182 G N 0.792 109.687 108.800 0.159 0.000 2.755 182 G HA2 0.609 4.569 3.960 0.001 0.000 0.297 182 G HA3 0.609 4.569 3.960 0.001 0.000 0.297 182 G C -1.758 173.279 174.900 0.227 0.000 1.441 182 G CA -0.993 44.161 45.100 0.091 0.000 0.964 182 G HN 1.133 nan 8.290 nan 0.000 0.540 183 Y N 0.166 120.507 120.300 0.068 0.000 2.545 183 Y HA 0.835 5.386 4.550 0.001 0.000 0.348 183 Y C -0.901 175.084 175.900 0.142 0.000 1.002 183 Y CA -1.767 56.423 58.100 0.149 0.000 1.039 183 Y CB 2.138 40.618 38.460 0.033 0.000 1.271 183 Y HN 0.600 nan 8.280 nan 0.000 0.467 184 I N 3.121 123.865 120.570 0.291 0.000 2.433 184 I HA 0.494 4.665 4.170 0.001 0.000 0.292 184 I C -1.308 174.906 176.117 0.162 0.000 1.001 184 I CA -0.891 60.469 61.300 0.099 0.000 1.119 184 I CB 1.368 39.459 38.000 0.151 0.000 1.289 184 I HN 0.858 nan 8.210 nan 0.000 0.438 185 K N 6.994 127.361 120.400 -0.054 0.000 2.376 185 K HA 0.473 4.794 4.320 0.001 0.000 0.257 185 K C -1.960 174.436 176.600 -0.340 0.000 0.939 185 K CA -0.445 55.846 56.287 0.006 0.000 0.809 185 K CB 1.143 33.737 32.500 0.156 0.000 1.121 185 K HN 0.420 nan 8.250 nan 0.000 0.425 186 F N 4.329 123.964 119.950 -0.524 0.000 2.422 186 F HA 0.507 5.034 4.527 0.001 0.000 0.333 186 F C -0.128 175.383 175.800 -0.482 0.000 1.095 186 F CA -0.713 56.898 58.000 -0.647 0.000 1.038 186 F CB 1.306 39.554 39.000 -1.253 0.000 1.156 186 F HN 0.301 nan 8.300 nan 0.000 0.483 187 I N 2.609 123.115 120.570 -0.107 0.000 2.468 187 I HA 0.219 4.390 4.170 0.001 0.000 0.284 187 I C -0.543 175.588 176.117 0.024 0.000 1.038 187 I CA -0.426 60.852 61.300 -0.035 0.000 1.083 187 I CB 1.434 39.409 38.000 -0.041 0.000 1.223 187 I HN 0.537 nan 8.210 nan 0.000 0.443 188 E N 4.624 124.869 120.200 0.074 0.000 2.349 188 E HA 0.150 4.500 4.350 0.001 0.000 0.265 188 E C 0.538 177.171 176.600 0.056 0.000 1.064 188 E CA -0.350 56.106 56.400 0.093 0.000 0.886 188 E CB 0.968 30.752 29.700 0.140 0.000 1.036 188 E HN 0.696 nan 8.360 nan 0.000 0.413 189 N N 1.660 120.387 118.700 0.046 0.000 2.348 189 N HA -0.216 4.525 4.740 0.001 0.000 0.185 189 N C 0.906 176.434 175.510 0.030 0.000 1.019 189 N CA 0.992 54.059 53.050 0.029 0.000 0.880 189 N CB -0.266 38.235 38.487 0.024 0.000 0.965 189 N HN 0.366 nan 8.380 nan 0.000 0.437 190 N N -0.110 118.614 118.700 0.040 0.000 2.434 190 N HA 0.101 4.842 4.740 0.001 0.000 0.196 190 N C 1.209 176.742 175.510 0.038 0.000 1.183 190 N CA 0.600 53.671 53.050 0.036 0.000 0.849 190 N CB 0.067 38.578 38.487 0.040 0.000 0.992 190 N HN 0.428 nan 8.380 nan 0.000 0.460 191 G N -0.147 108.676 108.800 0.039 0.000 2.304 191 G HA2 -0.387 3.574 3.960 0.001 0.000 0.252 191 G HA3 -0.387 3.574 3.960 0.001 0.000 0.252 191 G C 0.122 175.055 174.900 0.056 0.000 1.014 191 G CA 0.202 45.325 45.100 0.038 0.000 0.619 191 G HN 0.741 nan 8.290 nan 0.000 0.525 192 N N 1.808 120.556 118.700 0.079 0.000 2.411 192 N HA 0.425 5.166 4.740 0.001 0.000 0.261 192 N C 0.591 176.193 175.510 0.153 0.000 1.248 192 N CA 1.298 54.420 53.050 0.121 0.000 0.885 192 N CB 0.532 39.103 38.487 0.141 0.000 1.062 192 N HN 0.741 nan 8.380 nan 0.000 0.471 193 T N 0.739 115.385 114.554 0.153 0.000 2.950 193 T HA 0.798 5.149 4.350 0.001 0.000 0.288 193 T C -0.471 174.395 174.700 0.276 0.000 1.035 193 T CA -0.758 61.418 62.100 0.128 0.000 1.028 193 T CB 0.805 69.718 68.868 0.075 0.000 1.109 193 T HN 0.445 nan 8.240 nan 0.000 0.514 194 F N -1.283 118.737 119.950 0.117 0.000 2.744 194 F HA 0.757 5.284 4.527 0.001 0.000 0.311 194 F C -2.081 173.785 175.800 0.111 0.000 1.144 194 F CA -1.602 56.415 58.000 0.029 0.000 0.938 194 F CB 0.991 39.932 39.000 -0.097 0.000 1.292 194 F HN 0.965 nan 8.300 nan 0.000 0.444 195 W N 1.054 122.387 121.300 0.055 0.000 3.083 195 W HA 0.747 5.408 4.660 0.000 0.000 0.333 195 W C -2.738 173.774 176.519 -0.012 0.000 1.217 195 W CA -1.814 55.519 57.345 -0.020 0.000 1.170 195 W CB 0.995 30.508 29.460 0.088 0.000 1.437 195 W HN 0.772 nan 8.180 nan 0.000 0.557 196 Y N 1.398 122.048 120.300 0.583 0.000 2.391 196 Y HA 0.149 4.700 4.550 0.001 0.000 0.341 196 Y C 0.425 176.684 175.900 0.599 0.000 0.965 196 Y CA -1.100 57.220 58.100 0.366 0.000 1.067 196 Y CB 1.846 40.480 38.460 0.290 0.000 1.199 196 Y HN 0.270 nan 8.280 nan 0.000 0.450 197 D N 3.040 123.854 120.400 0.690 0.000 2.425 197 D HA 0.065 4.706 4.640 0.001 0.000 0.247 197 D C 0.216 176.845 176.300 0.549 0.000 1.147 197 D CA 0.465 54.818 54.000 0.588 0.000 0.879 197 D CB 1.146 42.169 40.800 0.371 0.000 1.179 197 D HN 0.671 nan 8.370 nan 0.000 0.456 198 M N 2.421 122.297 119.600 0.460 0.000 2.441 198 M HA 0.104 4.584 4.480 0.001 0.000 0.244 198 M C 0.119 176.631 176.300 0.354 0.000 1.122 198 M CA 0.157 55.713 55.300 0.425 0.000 1.041 198 M CB 0.389 33.169 32.600 0.300 0.000 1.438 198 M HN 0.203 nan 8.290 nan 0.000 0.484 199 M N 1.808 121.595 119.600 0.312 0.000 2.423 199 M HA 0.430 4.910 4.480 0.001 0.000 0.335 199 M C -2.367 173.998 176.300 0.107 0.000 1.177 199 M CA -2.528 52.883 55.300 0.185 0.000 1.038 199 M CB 0.739 33.476 32.600 0.230 0.000 1.641 199 M HN -0.228 nan 8.290 nan 0.000 0.455 200 P HA 0.194 nan 4.420 nan 0.000 0.271 200 P C -0.595 176.495 177.300 -0.351 0.000 1.218 200 P CA -0.292 62.500 63.100 -0.513 0.000 0.780 200 P CB 0.303 31.122 31.700 -1.468 0.000 0.901 201 A N 5.193 127.787 122.820 -0.377 0.000 2.536 201 A HA 0.228 4.549 4.320 0.001 0.000 0.234 201 A C -1.729 175.731 177.584 -0.206 0.000 1.076 201 A CA -0.580 51.059 52.037 -0.664 0.000 0.769 201 A CB -1.645 17.195 19.000 -0.266 0.000 1.020 201 A HN 0.483 nan 8.150 nan 0.000 0.508 202 P HA 0.484 nan 4.420 nan 0.000 0.272 202 P C 0.529 177.923 177.300 0.157 0.000 1.240 202 P CA 1.155 64.306 63.100 0.086 0.000 0.791 202 P CB 0.644 32.381 31.700 0.062 0.000 0.978 203 G N 1.556 110.450 108.800 0.157 0.000 2.526 203 G HA2 -0.091 3.870 3.960 0.001 0.000 0.250 203 G HA3 -0.091 3.870 3.960 0.001 0.000 0.250 203 G C -0.363 174.563 174.900 0.043 0.000 1.289 203 G CA 0.215 45.374 45.100 0.098 0.000 0.947 203 G HN 0.625 nan 8.290 nan 0.000 0.517 204 D N -0.333 120.066 120.400 -0.002 0.000 2.431 204 D HA 0.259 4.899 4.640 0.001 0.000 0.213 204 D C 0.507 176.785 176.300 -0.036 0.000 1.130 204 D CA 0.386 54.305 54.000 -0.134 0.000 0.834 204 D CB 0.378 41.116 40.800 -0.103 0.000 0.985 204 D HN 0.464 nan 8.370 nan 0.000 0.504 205 K N 0.159 120.661 120.400 0.171 0.000 2.435 205 K HA 0.449 4.769 4.320 0.001 0.000 0.251 205 K C -1.646 175.250 176.600 0.494 0.000 0.954 205 K CA -0.820 55.623 56.287 0.261 0.000 0.820 205 K CB 2.418 35.001 32.500 0.138 0.000 1.292 205 K HN -0.005 nan 8.250 nan 0.000 0.436 206 F N 1.975 122.055 119.950 0.217 0.000 2.536 206 F HA 0.233 4.760 4.527 0.000 0.000 0.322 206 F C -0.852 174.963 175.800 0.025 0.000 1.144 206 F CA -1.316 56.722 58.000 0.063 0.000 0.924 206 F CB 1.236 40.211 39.000 -0.043 0.000 1.181 206 F HN 0.344 nan 8.300 nan 0.000 0.438 207 D N 5.354 125.410 120.400 -0.573 0.000 2.428 207 D HA 0.187 4.828 4.640 0.001 0.000 0.221 207 D C 0.633 176.388 176.300 -0.909 0.000 1.123 207 D CA 0.131 53.816 54.000 -0.525 0.000 0.869 207 D CB 1.317 41.970 40.800 -0.245 0.000 1.032 207 D HN 0.785 nan 8.370 nan 0.000 0.506 208 Q N 1.598 120.931 119.800 -0.779 0.000 2.046 208 Q HA -0.133 4.208 4.340 0.001 0.000 0.200 208 Q C 1.798 177.536 176.000 -0.436 0.000 0.975 208 Q CA 1.210 56.649 55.803 -0.607 0.000 0.836 208 Q CB -0.031 28.603 28.738 -0.173 0.000 0.896 208 Q HN 0.464 nan 8.270 nan 0.000 0.428 209 S N 0.606 115.954 115.700 -0.587 0.000 2.370 209 S HA -0.229 4.242 4.470 0.001 0.000 0.226 209 S C 1.909 176.296 174.600 -0.356 0.000 1.033 209 S CA 1.768 59.494 58.200 -0.791 0.000 1.011 209 S CB -0.044 62.691 63.200 -0.775 0.000 0.852 209 S HN 0.144 nan 8.310 nan 0.000 0.457 210 K N -0.123 120.096 120.400 -0.302 0.000 2.116 210 K HA 0.001 4.322 4.320 0.001 0.000 0.203 210 K C 1.884 178.322 176.600 -0.270 0.000 1.052 210 K CA 1.307 57.446 56.287 -0.247 0.000 0.952 210 K CB -0.893 31.509 32.500 -0.164 0.000 0.729 210 K HN 0.522 nan 8.250 nan 0.000 0.446 211 Y N 0.891 120.989 120.300 -0.337 0.000 2.128 211 Y HA -0.162 4.388 4.550 0.001 0.000 0.284 211 Y C 1.512 177.250 175.900 -0.270 0.000 1.154 211 Y CA 1.946 59.924 58.100 -0.204 0.000 1.149 211 Y CB -0.124 38.316 38.460 -0.032 0.000 0.976 211 Y HN 0.018 nan 8.280 nan 0.000 0.505 212 L N -0.253 120.844 121.223 -0.210 0.000 2.275 212 L HA -0.206 4.135 4.340 0.001 0.000 0.215 212 L C 2.566 179.058 176.870 -0.630 0.000 1.119 212 L CA 1.128 55.855 54.840 -0.189 0.000 0.790 212 L CB -0.441 41.786 42.059 0.280 0.000 0.919 212 L HN 0.384 nan 8.230 nan 0.000 0.443 213 M N 0.515 119.466 119.600 -1.083 0.000 2.346 213 M HA -0.256 4.225 4.480 0.001 0.000 0.263 213 M C 2.327 178.142 176.300 -0.809 0.000 1.064 213 M CA 1.558 55.930 55.300 -1.547 0.000 1.083 213 M CB -0.078 31.939 32.600 -0.972 0.000 1.399 213 M HN 0.371 nan 8.290 nan 0.000 0.435 214 M N -1.618 117.541 119.600 -0.735 0.000 2.435 214 M HA -0.209 4.271 4.480 0.001 0.000 0.262 214 M C 0.668 176.647 176.300 -0.537 0.000 1.065 214 M CA 1.712 56.619 55.300 -0.655 0.000 1.076 214 M CB -1.068 31.025 32.600 -0.846 0.000 1.403 214 M HN 0.249 nan 8.290 nan 0.000 0.454 215 Y N 0.658 120.761 120.300 -0.329 0.000 2.490 215 Y HA 0.149 4.700 4.550 0.001 0.000 0.281 215 Y C 1.921 177.787 175.900 -0.057 0.000 1.174 215 Y CA -0.289 57.708 58.100 -0.172 0.000 1.295 215 Y CB -0.527 37.904 38.460 -0.048 0.000 1.062 215 Y HN 0.470 nan 8.280 nan 0.000 0.522 216 N N 1.205 119.931 118.700 0.044 0.000 2.089 216 N HA -0.276 4.465 4.740 0.001 0.000 0.198 216 N C 1.393 176.951 175.510 0.079 0.000 1.017 216 N CA 1.849 54.949 53.050 0.083 0.000 0.880 216 N CB -0.107 38.354 38.487 -0.043 0.000 1.042 216 N HN 0.475 nan 8.380 nan 0.000 0.446 217 D N -0.312 120.099 120.400 0.018 0.000 2.309 217 D HA -0.164 4.476 4.640 0.001 0.000 0.212 217 D C 0.487 176.801 176.300 0.024 0.000 0.968 217 D CA 0.685 54.686 54.000 0.001 0.000 0.882 217 D CB -0.636 40.129 40.800 -0.057 0.000 0.918 217 D HN 0.272 nan 8.370 nan 0.000 0.503 218 N N -1.021 117.704 118.700 0.041 0.000 2.741 218 N HA -0.256 4.485 4.740 0.001 0.000 0.250 218 N C -0.803 174.705 175.510 -0.002 0.000 1.115 218 N CA 0.977 54.040 53.050 0.022 0.000 0.724 218 N CB -1.246 37.264 38.487 0.039 0.000 1.090 218 N HN 0.352 nan 8.380 nan 0.000 0.558 219 K N 0.800 121.182 120.400 -0.030 0.000 2.466 219 K HA 0.087 4.407 4.320 0.001 0.000 0.278 219 K C -0.248 176.318 176.600 -0.058 0.000 1.048 219 K CA 0.740 56.973 56.287 -0.090 0.000 1.088 219 K CB 0.108 32.477 32.500 -0.218 0.000 0.884 219 K HN 0.294 nan 8.250 nan 0.000 0.478 220 T N 1.212 115.746 114.554 -0.034 0.000 2.888 220 T HA 0.661 5.011 4.350 0.001 0.000 0.284 220 T C -0.097 174.619 174.700 0.026 0.000 1.017 220 T CA -0.659 61.437 62.100 -0.006 0.000 1.022 220 T CB 1.371 70.240 68.868 0.002 0.000 1.013 220 T HN 0.445 nan 8.240 nan 0.000 0.465 221 V N -1.196 118.751 119.914 0.055 0.000 3.074 221 V HA 0.720 4.840 4.120 0.001 0.000 0.314 221 V C -0.905 175.231 176.094 0.070 0.000 1.117 221 V CA -1.310 61.051 62.300 0.101 0.000 1.014 221 V CB 1.765 33.695 31.823 0.178 0.000 1.057 221 V HN 0.978 nan 8.190 nan 0.000 0.438 222 D N 1.315 121.759 120.400 0.073 0.000 2.339 222 D HA 0.356 4.996 4.640 0.001 0.000 0.241 222 D C 1.383 177.722 176.300 0.065 0.000 1.183 222 D CA 0.501 54.535 54.000 0.056 0.000 0.859 222 D CB 1.594 42.425 40.800 0.050 0.000 1.067 222 D HN 0.832 nan 8.370 nan 0.000 0.484 223 S N 4.222 119.963 115.700 0.068 0.000 2.359 223 S HA -0.304 4.167 4.470 0.001 0.000 0.224 223 S C 1.896 176.527 174.600 0.051 0.000 1.035 223 S CA 0.974 59.216 58.200 0.070 0.000 1.018 223 S CB -0.416 62.840 63.200 0.093 0.000 0.876 223 S HN 0.618 nan 8.310 nan 0.000 0.448 224 K N 1.451 121.894 120.400 0.071 0.000 2.127 224 K HA -0.248 4.073 4.320 0.001 0.000 0.212 224 K C 2.144 178.751 176.600 0.012 0.000 1.050 224 K CA 2.094 58.403 56.287 0.036 0.000 0.929 224 K CB -0.359 32.179 32.500 0.064 0.000 0.715 224 K HN 0.668 nan 8.250 nan 0.000 0.457 225 S N -1.105 114.609 115.700 0.023 0.000 2.549 225 S HA 0.106 4.576 4.470 0.001 0.000 0.225 225 S C 0.483 175.090 174.600 0.012 0.000 1.039 225 S CA -0.402 57.806 58.200 0.013 0.000 0.942 225 S CB 0.413 63.626 63.200 0.022 0.000 0.881 225 S HN 0.081 nan 8.310 nan 0.000 0.503 226 V N 2.544 122.475 119.914 0.029 0.000 2.843 226 V HA 0.502 4.623 4.120 0.001 0.000 0.305 226 V C -0.150 175.933 176.094 -0.018 0.000 1.065 226 V CA 0.079 62.403 62.300 0.040 0.000 1.116 226 V CB 1.217 33.109 31.823 0.116 0.000 0.968 226 V HN 0.476 nan 8.190 nan 0.000 0.487 227 K N 5.294 125.667 120.400 -0.045 0.000 2.208 227 K HA 0.699 5.020 4.320 0.001 0.000 0.247 227 K C -1.175 175.294 176.600 -0.218 0.000 0.953 227 K CA -0.460 55.758 56.287 -0.116 0.000 0.837 227 K CB 1.430 33.874 32.500 -0.093 0.000 1.131 227 K HN 0.588 nan 8.250 nan 0.000 0.431 228 I N 2.205 122.591 120.570 -0.308 0.000 2.619 228 I HA 0.368 4.539 4.170 0.001 0.000 0.292 228 I C -0.650 175.241 176.117 -0.377 0.000 1.100 228 I CA -0.672 60.336 61.300 -0.487 0.000 1.043 228 I CB 2.349 39.969 38.000 -0.633 0.000 1.239 228 I HN 0.508 nan 8.210 nan 0.000 0.420 229 E N 4.737 124.731 120.200 -0.343 0.000 2.266 229 E HA 0.618 4.968 4.350 0.001 0.000 0.268 229 E C -1.462 174.940 176.600 -0.329 0.000 0.879 229 E CA -0.889 55.354 56.400 -0.261 0.000 0.762 229 E CB 3.474 33.108 29.700 -0.110 0.000 1.199 229 E HN 0.193 nan 8.360 nan 0.000 0.422 230 V N 3.250 122.941 119.914 -0.372 0.000 2.409 230 V HA 0.231 4.352 4.120 0.001 0.000 0.291 230 V C -0.639 175.161 176.094 -0.489 0.000 1.020 230 V CA -0.711 61.381 62.300 -0.348 0.000 0.848 230 V CB 1.085 32.776 31.823 -0.220 0.000 0.990 230 V HN 0.635 nan 8.190 nan 0.000 0.430 231 H N 6.076 124.838 119.070 -0.514 0.000 2.551 231 H HA 0.609 5.165 4.556 0.001 0.000 0.321 231 H C -0.867 174.220 175.328 -0.402 0.000 1.028 231 H CA -0.346 55.387 56.048 -0.525 0.000 1.215 231 H CB 2.024 31.189 29.762 -0.994 0.000 1.414 231 H HN 0.422 nan 8.280 nan 0.000 0.480 232 L N 2.476 123.603 121.223 -0.161 0.000 2.370 232 L HA 0.399 4.739 4.340 0.001 0.000 0.266 232 L C 0.324 177.191 176.870 -0.004 0.000 1.002 232 L CA -0.904 53.830 54.840 -0.177 0.000 0.818 232 L CB 2.428 44.162 42.059 -0.540 0.000 1.325 232 L HN 0.574 nan 8.230 nan 0.000 0.418 233 T N -2.372 112.238 114.554 0.094 0.000 2.856 233 T HA 0.535 4.886 4.350 0.001 0.000 0.283 233 T C -0.068 174.785 174.700 0.255 0.000 1.008 233 T CA -0.707 61.482 62.100 0.149 0.000 0.997 233 T CB 1.732 70.667 68.868 0.113 0.000 0.992 233 T HN 0.652 nan 8.240 nan 0.000 0.454 234 T N 0.889 115.575 114.554 0.219 0.000 2.913 234 T HA 0.416 4.766 4.350 0.001 0.000 0.287 234 T C 0.532 175.282 174.700 0.083 0.000 1.008 234 T CA -0.976 61.223 62.100 0.165 0.000 1.067 234 T CB 0.497 69.406 68.868 0.069 0.000 0.996 234 T HN 0.612 nan 8.240 nan 0.000 0.513 235 K N 0.000 120.416 120.400 0.027 0.000 2.780 235 K HA 0.000 4.321 4.320 0.001 0.000 0.191 235 K CA 0.000 56.302 56.287 0.025 0.000 0.838 235 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543