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 3byt_1_D DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSXXXS DATA SEQUENCE TWHGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTKNG 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 0.000 174.651 174.600 0.085 0.000 1.055 2 S CA 0.000 58.243 58.200 0.071 0.000 1.107 2 S CB 0.000 63.233 63.200 0.055 0.000 0.593 3 Q N 4.478 124.340 119.800 0.103 0.000 2.262 3 Q HA 0.376 4.713 4.340 -0.004 0.000 0.298 3 Q C -2.320 173.796 176.000 0.193 0.000 1.083 3 Q CA -0.727 55.145 55.803 0.115 0.000 0.962 3 Q CB -0.727 28.051 28.738 0.068 0.000 1.104 3 Q HN 0.373 nan 8.270 nan 0.000 0.376 4 P HA -0.082 nan 4.420 nan 0.000 0.262 4 P C -0.718 176.654 177.300 0.121 0.000 1.182 4 P CA 0.099 63.269 63.100 0.116 0.000 0.761 4 P CB 0.497 32.237 31.700 0.066 0.000 0.795 5 D N 4.387 124.747 120.400 -0.067 0.000 2.506 5 D HA 0.038 4.676 4.640 -0.004 0.000 0.234 5 D C -1.606 174.348 176.300 -0.577 0.000 1.143 5 D CA -0.375 53.392 54.000 -0.389 0.000 0.871 5 D CB -0.415 40.196 40.800 -0.316 0.000 1.190 5 D HN 0.347 nan 8.370 nan 0.000 0.459 6 P HA 0.177 nan 4.420 nan 0.000 0.274 6 P C -0.564 176.380 177.300 -0.593 0.000 1.237 6 P CA -0.362 62.119 63.100 -1.032 0.000 0.793 6 P CB 0.968 31.473 31.700 -1.992 0.000 0.977 7 M N 1.452 120.846 119.600 -0.344 0.000 2.716 7 M HA 0.308 4.786 4.480 -0.004 0.000 0.307 7 M C -1.694 174.521 176.300 -0.141 0.000 1.223 7 M CA -2.343 52.836 55.300 -0.203 0.000 0.871 7 M CB 2.240 34.765 32.600 -0.125 0.000 1.739 7 M HN 0.092 nan 8.290 nan 0.000 0.475 8 P HA -0.188 nan 4.420 nan 0.000 0.220 8 P C -0.292 177.009 177.300 0.002 0.000 1.142 8 P CA 1.476 64.562 63.100 -0.022 0.000 0.801 8 P CB 0.128 31.828 31.700 0.001 0.000 0.764 9 D N -2.429 117.966 120.400 -0.008 0.000 2.423 9 D HA -0.024 4.614 4.640 -0.004 0.000 0.208 9 D C 1.182 177.500 176.300 0.030 0.000 1.068 9 D CA 0.412 54.426 54.000 0.022 0.000 0.860 9 D CB -0.442 40.368 40.800 0.017 0.000 0.992 9 D HN 0.160 nan 8.370 nan 0.000 0.504 10 D N 0.241 120.637 120.400 -0.006 0.000 2.363 10 D HA 0.010 4.647 4.640 -0.004 0.000 0.220 10 D C 0.472 176.793 176.300 0.034 0.000 0.994 10 D CA 0.445 54.456 54.000 0.020 0.000 0.890 10 D CB 1.006 41.796 40.800 -0.016 0.000 0.906 10 D HN 0.216 nan 8.370 nan 0.000 0.530 11 L N 0.322 121.556 121.223 0.018 0.000 2.334 11 L HA 0.301 4.638 4.340 -0.004 0.000 0.273 11 L C 0.211 177.178 176.870 0.162 0.000 1.013 11 L CA -0.738 54.136 54.840 0.057 0.000 0.816 11 L CB 1.976 44.065 42.059 0.050 0.000 1.278 11 L HN -0.109 nan 8.230 nan 0.000 0.431 12 H N 1.894 121.065 119.070 0.169 0.000 2.722 12 H HA 0.148 4.702 4.556 -0.004 0.000 0.328 12 H C -0.702 174.712 175.328 0.142 0.000 1.067 12 H CA -0.666 55.473 56.048 0.152 0.000 1.447 12 H CB 0.872 30.730 29.762 0.160 0.000 1.469 12 H HN 0.183 nan 8.280 nan 0.000 0.544 13 K N 1.200 121.749 120.400 0.247 0.000 2.159 13 K HA 0.073 4.391 4.320 -0.004 0.000 0.266 13 K C 0.922 177.630 176.600 0.180 0.000 0.975 13 K CA -0.516 55.883 56.287 0.186 0.000 0.865 13 K CB 1.654 34.241 32.500 0.144 0.000 1.087 13 K HN 0.640 nan 8.250 nan 0.000 0.446 14 S N 0.448 116.255 115.700 0.177 0.000 2.402 14 S HA -0.159 4.309 4.470 -0.004 0.000 0.229 14 S C 1.515 176.230 174.600 0.192 0.000 1.021 14 S CA 1.364 59.680 58.200 0.193 0.000 0.974 14 S CB -0.350 62.959 63.200 0.181 0.000 0.800 14 S HN 0.536 nan 8.310 nan 0.000 0.484 15 S N 0.817 116.599 115.700 0.137 0.000 2.555 15 S HA 0.105 4.573 4.470 -0.004 0.000 0.230 15 S C 1.301 175.953 174.600 0.086 0.000 0.978 15 S CA 0.594 58.850 58.200 0.095 0.000 0.934 15 S CB -0.404 62.839 63.200 0.072 0.000 0.766 15 S HN 0.674 nan 8.310 nan 0.000 0.533 16 E N -0.162 120.110 120.200 0.120 0.000 2.474 16 E HA 0.295 4.642 4.350 -0.004 0.000 0.195 16 E C -0.576 176.102 176.600 0.129 0.000 1.039 16 E CA -0.352 56.108 56.400 0.099 0.000 0.881 16 E CB 0.283 30.043 29.700 0.101 0.000 0.970 16 E HN 0.600 nan 8.360 nan 0.000 0.486 17 F N 1.000 120.946 119.950 -0.006 0.000 2.404 17 F HA 0.195 4.720 4.527 -0.004 0.000 0.354 17 F C 0.919 176.703 175.800 -0.026 0.000 1.122 17 F CA -0.391 57.594 58.000 -0.025 0.000 1.080 17 F CB 1.314 40.286 39.000 -0.046 0.000 1.131 17 F HN -0.197 nan 8.300 nan 0.000 0.471 18 T N 1.859 115.976 114.554 -0.728 0.000 3.040 18 T HA 0.378 4.725 4.350 -0.004 0.000 0.266 18 T C 0.965 175.209 174.700 -0.760 0.000 1.005 18 T CA 0.228 61.977 62.100 -0.585 0.000 0.906 18 T CB -0.547 68.151 68.868 -0.282 0.000 1.082 18 T HN 0.651 nan 8.240 nan 0.000 0.531 19 G N 1.190 109.176 108.800 -1.357 0.000 2.481 19 G HA2 0.411 4.369 3.960 -0.004 0.000 0.251 19 G HA3 0.411 4.369 3.960 -0.004 0.000 0.251 19 G C -0.556 174.065 174.900 -0.465 0.000 1.492 19 G CA -0.276 44.413 45.100 -0.685 0.000 1.060 19 G HN 0.359 nan 8.290 nan 0.000 0.553 20 T N 0.952 115.437 114.554 -0.115 0.000 2.770 20 T HA 0.203 4.551 4.350 -0.004 0.000 0.297 20 T C 1.094 175.786 174.700 -0.013 0.000 0.997 20 T CA -0.349 61.630 62.100 -0.202 0.000 0.949 20 T CB 1.314 69.987 68.868 -0.325 0.000 0.941 20 T HN 0.344 nan 8.240 nan 0.000 0.457 21 M N 3.393 123.010 119.600 0.028 0.000 2.629 21 M HA 0.089 4.566 4.480 -0.004 0.000 0.257 21 M C 2.005 178.239 176.300 -0.109 0.000 1.071 21 M CA 0.904 56.200 55.300 -0.007 0.000 1.077 21 M CB -0.817 31.818 32.600 0.058 0.000 1.423 21 M HN 0.709 nan 8.290 nan 0.000 0.508 22 G N 0.067 108.789 108.800 -0.130 0.000 2.422 22 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.218 22 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.218 22 G C 1.414 176.359 174.900 0.074 0.000 1.146 22 G CA 0.789 45.909 45.100 0.032 0.000 0.769 22 G HN 0.504 nan 8.290 nan 0.000 0.547 23 N N -0.083 118.640 118.700 0.039 0.000 2.381 23 N HA -0.042 4.696 4.740 -0.004 0.000 0.182 23 N C 1.979 177.573 175.510 0.140 0.000 1.025 23 N CA 0.752 53.899 53.050 0.163 0.000 0.888 23 N CB -0.207 38.467 38.487 0.311 0.000 0.965 23 N HN 0.197 nan 8.380 nan 0.000 0.438 24 M N 1.633 121.048 119.600 -0.307 0.000 2.081 24 M HA -0.046 4.432 4.480 -0.004 0.000 0.261 24 M C 1.999 178.188 176.300 -0.186 0.000 1.075 24 M CA 1.465 56.455 55.300 -0.516 0.000 1.133 24 M CB -0.599 31.302 32.600 -1.164 0.000 1.330 24 M HN -0.042 nan 8.290 nan 0.000 0.414 25 K N -1.381 118.992 120.400 -0.045 0.000 2.059 25 K HA -0.291 4.027 4.320 -0.004 0.000 0.212 25 K C 2.154 178.928 176.600 0.291 0.000 1.050 25 K CA 2.145 58.596 56.287 0.274 0.000 0.927 25 K CB -0.731 31.939 32.500 0.284 0.000 0.714 25 K HN 0.382 nan 8.250 nan 0.000 0.447 26 Y N 1.499 121.871 120.300 0.120 0.000 2.096 26 Y HA -0.275 4.272 4.550 -0.004 0.000 0.278 26 Y C 1.697 177.640 175.900 0.071 0.000 1.192 26 Y CA 2.089 60.224 58.100 0.058 0.000 1.143 26 Y CB -0.257 38.215 38.460 0.021 0.000 0.963 26 Y HN 0.089 nan 8.280 nan 0.000 0.505 27 L N -1.758 119.539 121.223 0.124 0.000 2.465 27 L HA -0.156 4.181 4.340 -0.004 0.000 0.224 27 L C 0.899 177.664 176.870 -0.175 0.000 1.145 27 L CA 1.033 55.889 54.840 0.027 0.000 0.834 27 L CB -0.330 41.658 42.059 -0.118 0.000 0.944 27 L HN 0.300 nan 8.230 nan 0.000 0.451 28 Y N -2.986 117.506 120.300 0.320 0.000 2.540 28 Y HA 0.164 4.711 4.550 -0.004 0.000 0.257 28 Y C 0.509 176.575 175.900 0.277 0.000 1.090 28 Y CA -0.891 57.407 58.100 0.330 0.000 1.242 28 Y CB 0.631 39.327 38.460 0.394 0.000 1.325 28 Y HN -0.097 nan 8.280 nan 0.000 0.544 29 D N 2.165 122.760 120.400 0.325 0.000 2.402 29 D HA 0.038 4.675 4.640 -0.004 0.000 0.235 29 D C -0.296 176.127 176.300 0.205 0.000 1.226 29 D CA 0.371 54.516 54.000 0.242 0.000 0.918 29 D CB -0.197 40.718 40.800 0.192 0.000 1.043 29 D HN 0.186 nan 8.370 nan 0.000 0.506 30 D N 3.053 123.601 120.400 0.248 0.000 2.886 30 D HA -0.315 4.323 4.640 -0.004 0.000 0.221 30 D C -1.355 175.068 176.300 0.205 0.000 1.227 30 D CA 1.092 55.248 54.000 0.260 0.000 0.746 30 D CB -1.181 39.728 40.800 0.180 0.000 0.935 30 D HN 0.604 nan 8.370 nan 0.000 0.399 31 H N 1.356 120.494 119.070 0.112 0.000 3.096 31 H HA 0.556 5.109 4.556 -0.004 0.000 0.335 31 H C -1.380 173.940 175.328 -0.012 0.000 0.990 31 H CA -0.507 55.473 56.048 -0.113 0.000 1.393 31 H CB 0.406 30.005 29.762 -0.271 0.000 1.742 31 H HN 0.192 nan 8.280 nan 0.000 0.501 32 Y N 1.355 121.378 120.300 -0.461 0.000 2.732 32 Y HA 0.522 5.069 4.550 -0.004 0.000 0.342 32 Y C -2.126 173.478 175.900 -0.493 0.000 1.203 32 Y CA -1.402 56.332 58.100 -0.610 0.000 1.092 32 Y CB 0.146 38.249 38.460 -0.594 0.000 1.345 32 Y HN 0.308 nan 8.280 nan 0.000 0.458 33 V N 2.055 121.755 119.914 -0.358 0.000 2.481 33 V HA 0.724 4.841 4.120 -0.004 0.000 0.286 33 V C -0.428 175.554 176.094 -0.187 0.000 1.042 33 V CA -0.353 61.798 62.300 -0.248 0.000 0.928 33 V CB 1.374 33.036 31.823 -0.267 0.000 0.986 33 V HN 0.804 nan 8.190 nan 0.000 0.462 34 S N 2.625 118.298 115.700 -0.045 0.000 2.547 34 S HA 0.899 5.366 4.470 -0.004 0.000 0.281 34 S C -0.500 174.123 174.600 0.038 0.000 1.118 34 S CA -0.492 57.726 58.200 0.030 0.000 0.947 34 S CB 1.939 65.242 63.200 0.172 0.000 1.053 34 S HN 1.160 nan 8.310 nan 0.000 0.482 35 A N 1.848 124.685 122.820 0.028 0.000 2.549 35 A HA 0.841 5.158 4.320 -0.004 0.000 0.297 35 A C -0.741 176.869 177.584 0.044 0.000 1.061 35 A CA -0.743 51.305 52.037 0.018 0.000 0.690 35 A CB 1.537 20.512 19.000 -0.042 0.000 1.287 35 A HN 0.568 nan 8.150 nan 0.000 0.402 36 T N 1.329 115.917 114.554 0.057 0.000 2.829 36 T HA 0.549 4.897 4.350 -0.004 0.000 0.280 36 T C -0.152 174.544 174.700 -0.007 0.000 0.999 36 T CA -0.399 61.757 62.100 0.093 0.000 0.983 36 T CB 1.060 69.989 68.868 0.103 0.000 0.968 36 T HN 0.906 nan 8.240 nan 0.000 0.446 37 K N 1.619 121.987 120.400 -0.052 0.000 3.974 37 K HA -0.110 4.208 4.320 -0.004 0.000 0.280 37 K C -0.519 175.994 176.600 -0.145 0.000 0.949 37 K CA 0.145 56.211 56.287 -0.368 0.000 0.817 37 K CB -1.544 30.545 32.500 -0.685 0.000 1.535 37 K HN 0.551 nan 8.250 nan 0.000 0.444 38 V N -1.528 118.364 119.914 -0.037 0.000 3.078 38 V HA 0.742 4.860 4.120 -0.004 0.000 0.311 38 V C -0.709 175.473 176.094 0.147 0.000 1.138 38 V CA -0.989 61.336 62.300 0.041 0.000 1.007 38 V CB 2.065 33.923 31.823 0.060 0.000 1.045 38 V HN 0.336 nan 8.190 nan 0.000 0.432 39 K N 1.608 122.110 120.400 0.170 0.000 2.324 39 K HA 0.632 4.950 4.320 -0.004 0.000 0.253 39 K C 0.088 176.737 176.600 0.082 0.000 0.932 39 K CA -0.170 56.213 56.287 0.160 0.000 0.799 39 K CB 2.047 34.582 32.500 0.059 0.000 1.154 39 K HN 1.276 nan 8.250 nan 0.000 0.425 40 S N 1.870 117.472 115.700 -0.162 0.000 2.558 40 S HA 0.009 4.476 4.470 -0.004 0.000 0.288 40 S C 0.821 175.237 174.600 -0.307 0.000 1.318 40 S CA -0.153 57.620 58.200 -0.712 0.000 1.056 40 S CB 0.865 63.618 63.200 -0.745 0.000 0.853 40 S HN 0.559 nan 8.310 nan 0.000 0.505 41 V N -1.134 118.623 119.914 -0.261 0.000 3.427 41 V HA 0.486 4.604 4.120 -0.004 0.000 0.305 41 V C -0.016 176.020 176.094 -0.097 0.000 1.412 41 V CA 0.387 62.613 62.300 -0.124 0.000 1.086 41 V CB -0.950 30.835 31.823 -0.064 0.000 0.964 41 V HN 0.943 nan 8.190 nan 0.000 0.439 42 D N -0.166 120.155 120.400 -0.132 0.000 2.926 42 D HA 0.347 4.985 4.640 -0.004 0.000 0.282 42 D C -1.699 174.540 176.300 -0.102 0.000 1.201 42 D CA -0.449 53.504 54.000 -0.078 0.000 0.735 42 D CB 1.686 42.468 40.800 -0.029 0.000 1.257 42 D HN 0.217 nan 8.370 nan 0.000 0.428 43 K N 1.771 122.148 120.400 -0.038 0.000 2.565 43 K HA 0.316 4.634 4.320 -0.004 0.000 0.251 43 K C -0.558 176.085 176.600 0.071 0.000 0.956 43 K CA -0.628 55.638 56.287 -0.036 0.000 0.809 43 K CB 1.116 33.585 32.500 -0.051 0.000 1.267 43 K HN 0.348 nan 8.250 nan 0.000 0.438 44 F N 4.047 123.940 119.950 -0.096 0.000 2.148 44 F HA 0.235 4.760 4.527 -0.004 0.000 0.285 44 F C -0.029 175.733 175.800 -0.064 0.000 1.092 44 F CA 0.368 58.347 58.000 -0.035 0.000 1.218 44 F CB 0.387 39.406 39.000 0.031 0.000 1.059 44 F HN 0.368 nan 8.300 nan 0.000 0.490 45 L N -0.752 120.277 121.223 -0.323 0.000 2.347 45 L HA 0.525 4.862 4.340 -0.004 0.000 0.268 45 L C 1.445 178.134 176.870 -0.302 0.000 1.019 45 L CA -0.112 54.470 54.840 -0.431 0.000 0.806 45 L CB 0.297 42.044 42.059 -0.521 0.000 1.339 45 L HN 0.061 nan 8.230 nan 0.000 0.463 46 A N -0.458 122.228 122.820 -0.225 0.000 1.933 46 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 46 A C 1.730 179.284 177.584 -0.049 0.000 1.175 46 A CA 2.003 53.983 52.037 -0.096 0.000 0.628 46 A CB -1.220 17.765 19.000 -0.026 0.000 0.814 46 A HN 0.992 nan 8.150 nan 0.000 0.444 47 H N -0.654 118.412 119.070 -0.007 0.000 2.555 47 H HA 0.421 4.975 4.556 -0.004 0.000 0.283 47 H C -0.398 174.939 175.328 0.014 0.000 1.037 47 H CA -0.089 55.967 56.048 0.013 0.000 1.169 47 H CB -0.412 29.366 29.762 0.026 0.000 1.375 47 H HN 0.539 nan 8.280 nan 0.000 0.582 48 D N -0.117 120.206 120.400 -0.128 0.000 2.592 48 D HA 0.500 5.137 4.640 -0.004 0.000 0.263 48 D C -0.968 175.277 176.300 -0.092 0.000 1.132 48 D CA -0.975 52.977 54.000 -0.080 0.000 0.996 48 D CB 1.548 42.248 40.800 -0.167 0.000 1.442 48 D HN 0.185 nan 8.370 nan 0.000 0.486 49 L N -0.269 120.886 121.223 -0.113 0.000 2.472 49 L HA 0.476 4.814 4.340 -0.004 0.000 0.260 49 L C -1.202 175.502 176.870 -0.277 0.000 0.963 49 L CA -1.204 53.520 54.840 -0.194 0.000 0.829 49 L CB 1.984 43.935 42.059 -0.180 0.000 1.348 49 L HN 0.399 nan 8.230 nan 0.000 0.408 50 I N 1.682 122.037 120.570 -0.358 0.000 2.412 50 I HA 0.477 4.644 4.170 -0.004 0.000 0.296 50 I C -0.654 175.238 176.117 -0.376 0.000 0.987 50 I CA -0.735 60.365 61.300 -0.332 0.000 1.180 50 I CB 1.313 39.164 38.000 -0.248 0.000 1.340 50 I HN 0.398 nan 8.210 nan 0.000 0.455 51 Y N 3.264 123.487 120.300 -0.127 0.000 2.499 51 Y HA 0.383 4.931 4.550 -0.004 0.000 0.347 51 Y C 0.391 176.264 175.900 -0.045 0.000 0.987 51 Y CA -0.880 57.178 58.100 -0.071 0.000 1.044 51 Y CB 1.598 40.016 38.460 -0.069 0.000 1.245 51 Y HN 0.401 nan 8.280 nan 0.000 0.461 52 N N 3.560 122.331 118.700 0.118 0.000 2.482 52 N HA 0.321 5.059 4.740 -0.004 0.000 0.242 52 N C -1.243 174.313 175.510 0.078 0.000 1.100 52 N CA 0.221 53.312 53.050 0.069 0.000 0.946 52 N CB 0.079 38.584 38.487 0.031 0.000 1.227 52 N HN 0.511 nan 8.380 nan 0.000 0.508 53 I N 1.165 121.794 120.570 0.098 0.000 2.439 53 I HA 0.179 4.347 4.170 -0.004 0.000 0.283 53 I C 0.150 176.305 176.117 0.063 0.000 1.023 53 I CA -0.446 60.910 61.300 0.093 0.000 1.100 53 I CB 1.375 39.447 38.000 0.120 0.000 1.238 53 I HN 0.138 nan 8.210 nan 0.000 0.445 54 S N 3.425 119.084 115.700 -0.068 0.000 2.614 54 S HA 0.140 4.608 4.470 -0.004 0.000 0.265 54 S C -0.275 174.070 174.600 -0.426 0.000 1.303 54 S CA -0.526 57.533 58.200 -0.235 0.000 1.000 54 S CB 0.892 63.986 63.200 -0.176 0.000 0.935 54 S HN 0.538 nan 8.310 nan 0.000 0.551 55 D N 0.362 120.337 120.400 -0.708 0.000 2.312 55 D HA 0.230 4.867 4.640 -0.004 0.000 0.252 55 D C 0.540 176.653 176.300 -0.312 0.000 1.150 55 D CA -0.163 53.386 54.000 -0.751 0.000 0.870 55 D CB 1.083 41.421 40.800 -0.770 0.000 1.153 55 D HN 0.304 nan 8.370 nan 0.000 0.457 56 K N 3.049 123.329 120.400 -0.201 0.000 1.991 56 K HA -0.016 4.302 4.320 -0.004 0.000 0.208 56 K C 1.685 178.239 176.600 -0.077 0.000 1.038 56 K CA 1.085 57.308 56.287 -0.106 0.000 0.943 56 K CB 0.084 32.542 32.500 -0.069 0.000 0.736 56 K HN 0.296 nan 8.250 nan 0.000 0.440 57 K N -0.049 120.309 120.400 -0.069 0.000 1.998 57 K HA -0.218 4.100 4.320 -0.004 0.000 0.228 57 K C 1.322 177.906 176.600 -0.026 0.000 1.053 57 K CA 1.971 58.237 56.287 -0.035 0.000 0.988 57 K CB -0.413 32.075 32.500 -0.019 0.000 0.735 57 K HN 0.063 nan 8.250 nan 0.000 0.448 58 L N -1.356 119.850 121.223 -0.027 0.000 2.876 58 L HA 0.273 4.610 4.340 -0.004 0.000 0.227 58 L C 0.176 177.009 176.870 -0.062 0.000 2.036 58 L CA -0.948 53.877 54.840 -0.024 0.000 2.532 58 L CB 0.420 42.482 42.059 0.005 0.000 2.567 58 L HN -0.084 nan 8.230 nan 0.000 0.601 59 K N 1.208 121.577 120.400 -0.051 0.000 3.278 59 K HA 0.269 4.586 4.320 -0.004 0.000 0.200 59 K C -0.128 176.440 176.600 -0.054 0.000 1.107 59 K CA -0.042 56.196 56.287 -0.081 0.000 0.923 59 K CB 0.622 33.097 32.500 -0.041 0.000 0.787 59 K HN 0.298 nan 8.250 nan 0.000 0.481 60 N N 0.790 119.479 118.700 -0.019 0.000 2.412 60 N HA -0.006 4.731 4.740 -0.004 0.000 0.184 60 N C -0.212 175.494 175.510 0.327 0.000 1.101 60 N CA 0.494 53.635 53.050 0.152 0.000 0.881 60 N CB 0.255 38.895 38.487 0.257 0.000 0.969 60 N HN 0.393 nan 8.380 nan 0.000 0.459 61 Y N -3.534 116.816 120.300 0.084 0.000 2.620 61 Y HA 0.393 4.941 4.550 -0.004 0.000 0.331 61 Y C -0.887 174.995 175.900 -0.029 0.000 1.173 61 Y CA -1.063 57.068 58.100 0.050 0.000 1.076 61 Y CB 0.528 39.038 38.460 0.083 0.000 1.336 61 Y HN -0.345 nan 8.280 nan 0.000 0.459 62 D N 0.307 120.721 120.400 0.022 0.000 2.489 62 D HA 0.158 4.795 4.640 -0.004 0.000 0.231 62 D C -0.565 175.757 176.300 0.035 0.000 1.114 62 D CA 0.343 54.287 54.000 -0.094 0.000 0.842 62 D CB 0.860 41.449 40.800 -0.351 0.000 1.133 62 D HN 0.447 nan 8.370 nan 0.000 0.506 63 K N 1.179 121.666 120.400 0.147 0.000 2.426 63 K HA 0.537 4.854 4.320 -0.004 0.000 0.254 63 K C -1.026 175.684 176.600 0.183 0.000 0.936 63 K CA -0.589 55.802 56.287 0.173 0.000 0.801 63 K CB 3.384 36.020 32.500 0.226 0.000 1.139 63 K HN -0.248 nan 8.250 nan 0.000 0.424 64 V N 3.101 123.031 119.914 0.026 0.000 2.513 64 V HA 0.360 4.478 4.120 -0.004 0.000 0.299 64 V C -0.156 175.724 176.094 -0.357 0.000 1.035 64 V CA -0.865 61.330 62.300 -0.175 0.000 0.889 64 V CB 1.675 33.396 31.823 -0.170 0.000 0.988 64 V HN 0.615 nan 8.190 nan 0.000 0.440 65 K N 2.466 122.483 120.400 -0.639 0.000 2.274 65 K HA 0.497 4.814 4.320 -0.004 0.000 0.262 65 K C -0.781 175.560 176.600 -0.431 0.000 0.961 65 K CA -0.203 55.668 56.287 -0.694 0.000 0.833 65 K CB 1.781 33.559 32.500 -1.203 0.000 1.102 65 K HN 0.732 nan 8.250 nan 0.000 0.436 66 T N 3.255 117.659 114.554 -0.250 0.000 2.795 66 T HA 0.263 4.611 4.350 -0.004 0.000 0.282 66 T C -1.050 173.571 174.700 -0.132 0.000 0.980 66 T CA -0.434 61.549 62.100 -0.194 0.000 1.012 66 T CB 0.828 69.647 68.868 -0.082 0.000 0.936 66 T HN 0.633 nan 8.240 nan 0.000 0.457 67 E N 3.353 123.464 120.200 -0.149 0.000 2.166 67 E HA 0.485 4.833 4.350 -0.004 0.000 0.275 67 E C -0.750 175.980 176.600 0.217 0.000 0.941 67 E CA -0.810 55.650 56.400 0.101 0.000 0.784 67 E CB 1.126 30.933 29.700 0.180 0.000 1.115 67 E HN 0.283 nan 8.360 nan 0.000 0.399 68 L N 2.448 123.818 121.223 0.245 0.000 2.347 68 L HA 0.228 4.565 4.340 -0.004 0.000 0.268 68 L C 0.975 177.895 176.870 0.083 0.000 1.019 68 L CA -0.321 54.610 54.840 0.152 0.000 0.806 68 L CB 0.289 42.429 42.059 0.135 0.000 1.339 68 L HN 0.550 nan 8.230 nan 0.000 0.463 69 L N 0.702 121.945 121.223 0.033 0.000 2.141 69 L HA -0.056 4.281 4.340 -0.004 0.000 0.209 69 L C 0.380 177.211 176.870 -0.066 0.000 1.094 69 L CA 1.507 56.323 54.840 -0.040 0.000 0.763 69 L CB -0.827 41.218 42.059 -0.024 0.000 0.908 69 L HN 1.024 nan 8.230 nan 0.000 0.437 70 N N -3.855 114.859 118.700 0.023 0.000 3.387 70 N HA 0.027 4.764 4.740 -0.004 0.000 0.294 70 N C 0.257 175.846 175.510 0.131 0.000 1.519 70 N CA -0.044 53.046 53.050 0.068 0.000 0.875 70 N CB -0.057 38.448 38.487 0.029 0.000 1.657 70 N HN -0.047 nan 8.380 nan 0.000 0.527 71 E N -0.633 119.630 120.200 0.105 0.000 2.158 71 E HA -0.096 4.251 4.350 -0.004 0.000 0.191 71 E C -0.080 176.554 176.600 0.057 0.000 0.982 71 E CA 1.157 57.607 56.400 0.083 0.000 0.823 71 E CB -0.137 29.596 29.700 0.056 0.000 0.766 71 E HN 0.548 nan 8.360 nan 0.000 0.468 72 D N 1.152 121.578 120.400 0.044 0.000 2.087 72 D HA -0.195 4.442 4.640 -0.004 0.000 0.192 72 D C 1.835 178.161 176.300 0.044 0.000 0.993 72 D CA 0.760 54.776 54.000 0.027 0.000 0.828 72 D CB -0.285 40.526 40.800 0.018 0.000 0.968 72 D HN 0.145 nan 8.370 nan 0.000 0.448 73 L N 0.566 121.834 121.223 0.074 0.000 2.131 73 L HA -0.068 4.269 4.340 -0.004 0.000 0.210 73 L C 2.071 179.064 176.870 0.205 0.000 1.092 73 L CA 1.433 56.353 54.840 0.133 0.000 0.759 73 L CB -1.131 41.013 42.059 0.142 0.000 0.903 73 L HN 0.007 nan 8.230 nan 0.000 0.435 74 A N -0.645 122.270 122.820 0.157 0.000 1.873 74 A HA -0.168 4.150 4.320 -0.004 0.000 0.215 74 A C 2.205 179.858 177.584 0.115 0.000 1.186 74 A CA 1.071 53.202 52.037 0.157 0.000 0.616 74 A CB -0.323 18.738 19.000 0.101 0.000 0.823 74 A HN 0.242 nan 8.150 nan 0.000 0.442 75 K N 0.205 120.637 120.400 0.054 0.000 2.074 75 K HA -0.215 4.103 4.320 -0.004 0.000 0.209 75 K C 1.991 178.577 176.600 -0.022 0.000 1.048 75 K CA 1.762 58.056 56.287 0.011 0.000 0.926 75 K CB -0.439 32.059 32.500 -0.002 0.000 0.713 75 K HN 0.629 nan 8.250 nan 0.000 0.444 76 K N 0.096 120.462 120.400 -0.057 0.000 2.052 76 K HA -0.213 4.104 4.320 -0.004 0.000 0.215 76 K C 1.751 178.160 176.600 -0.319 0.000 1.053 76 K CA 1.992 58.141 56.287 -0.229 0.000 0.934 76 K CB -0.189 32.096 32.500 -0.359 0.000 0.717 76 K HN 0.168 nan 8.250 nan 0.000 0.450 77 Y N 0.196 120.517 120.300 0.034 0.000 2.466 77 Y HA 0.126 4.673 4.550 -0.004 0.000 0.272 77 Y C 1.914 177.839 175.900 0.042 0.000 1.169 77 Y CA 0.146 58.279 58.100 0.055 0.000 1.285 77 Y CB 0.136 38.651 38.460 0.092 0.000 1.078 77 Y HN 0.091 nan 8.280 nan 0.000 0.523 78 K N 0.606 121.073 120.400 0.112 0.000 2.160 78 K HA -0.216 4.102 4.320 -0.004 0.000 0.206 78 K C 0.592 177.202 176.600 0.016 0.000 1.047 78 K CA 2.218 58.525 56.287 0.034 0.000 0.930 78 K CB 0.050 32.550 32.500 -0.000 0.000 0.720 78 K HN 0.253 nan 8.250 nan 0.000 0.450 79 D N -0.401 120.018 120.400 0.031 0.000 2.473 79 D HA 0.010 4.647 4.640 -0.004 0.000 0.230 79 D C -0.313 176.014 176.300 0.045 0.000 1.097 79 D CA 0.035 54.047 54.000 0.020 0.000 0.861 79 D CB 0.291 41.091 40.800 0.000 0.000 1.114 79 D HN 0.092 nan 8.370 nan 0.000 0.500 80 E N 1.373 121.616 120.200 0.072 0.000 2.529 80 E HA 0.010 4.358 4.350 -0.004 0.000 0.259 80 E C 0.006 176.690 176.600 0.139 0.000 0.966 80 E CA 0.105 56.567 56.400 0.104 0.000 0.937 80 E CB 1.173 30.965 29.700 0.153 0.000 0.923 80 E HN -0.117 nan 8.360 nan 0.000 0.468 81 V N 5.103 125.079 119.914 0.104 0.000 2.403 81 V HA 0.049 4.166 4.120 -0.004 0.000 0.265 81 V C 0.687 176.866 176.094 0.142 0.000 1.034 81 V CA -0.104 62.249 62.300 0.088 0.000 1.036 81 V CB 0.126 31.955 31.823 0.011 0.000 1.032 81 V HN 0.441 nan 8.190 nan 0.000 0.478 82 V N 2.512 122.514 119.914 0.146 0.000 3.181 82 V HA 0.774 4.891 4.120 -0.004 0.000 0.314 82 V C -0.560 175.603 176.094 0.115 0.000 1.173 82 V CA -0.979 61.414 62.300 0.154 0.000 1.052 82 V CB 2.473 34.377 31.823 0.135 0.000 1.123 82 V HN 0.625 nan 8.190 nan 0.000 0.454 83 D N 0.014 120.483 120.400 0.115 0.000 2.299 83 D HA 0.738 5.375 4.640 -0.004 0.000 0.243 83 D C -1.026 175.251 176.300 -0.039 0.000 0.982 83 D CA -0.168 53.888 54.000 0.092 0.000 0.924 83 D CB 2.397 43.306 40.800 0.183 0.000 1.238 83 D HN 0.547 nan 8.370 nan 0.000 0.484 84 V N 0.894 120.782 119.914 -0.043 0.000 2.925 84 V HA 0.489 4.607 4.120 -0.004 0.000 0.311 84 V C -1.362 174.767 176.094 0.058 0.000 1.104 84 V CA -0.835 61.403 62.300 -0.103 0.000 0.954 84 V CB 2.367 34.033 31.823 -0.261 0.000 1.022 84 V HN 0.656 nan 8.190 nan 0.000 0.427 85 Y N 1.894 122.122 120.300 -0.119 0.000 2.215 85 Y HA 0.568 5.116 4.550 -0.004 0.000 0.314 85 Y C -0.179 175.648 175.900 -0.121 0.000 1.246 85 Y CA -0.062 57.991 58.100 -0.078 0.000 1.321 85 Y CB 1.195 39.613 38.460 -0.070 0.000 1.293 85 Y HN 0.935 nan 8.280 nan 0.000 0.387 86 G N 1.446 110.208 108.800 -0.064 0.000 2.727 86 G HA2 0.427 4.385 3.960 -0.004 0.000 0.289 86 G HA3 0.427 4.385 3.960 -0.004 0.000 0.289 86 G C -1.615 173.164 174.900 -0.202 0.000 1.418 86 G CA -0.976 44.064 45.100 -0.100 0.000 0.818 86 G HN 0.419 nan 8.290 nan 0.000 0.486 87 S N -0.382 115.213 115.700 -0.174 0.000 2.399 87 S HA 0.357 4.824 4.470 -0.004 0.000 0.301 87 S C 0.368 174.920 174.600 -0.080 0.000 1.093 87 S CA -0.752 57.322 58.200 -0.211 0.000 1.077 87 S CB -0.771 62.345 63.200 -0.140 0.000 0.980 87 S HN 0.742 nan 8.310 nan 0.000 0.494 88 N N 3.469 122.039 118.700 -0.217 0.000 2.509 88 N HA 0.564 5.302 4.740 -0.004 0.000 0.287 88 N C -0.606 175.000 175.510 0.160 0.000 1.121 88 N CA -0.708 52.257 53.050 -0.141 0.000 0.977 88 N CB 0.579 38.790 38.487 -0.461 0.000 1.167 88 N HN 0.560 nan 8.380 nan 0.000 0.476 89 Y N -1.601 118.624 120.300 -0.126 0.000 2.662 89 Y HA 0.547 5.095 4.550 -0.004 0.000 0.335 89 Y C -0.632 175.082 175.900 -0.311 0.000 1.066 89 Y CA -1.168 56.941 58.100 0.015 0.000 1.116 89 Y CB 0.870 39.403 38.460 0.122 0.000 1.308 89 Y HN 0.553 nan 8.280 nan 0.000 0.502 90 Y N -0.571 119.751 120.300 0.036 0.000 2.784 90 Y HA 0.311 4.859 4.550 -0.004 0.000 0.267 90 Y C 0.407 176.342 175.900 0.057 0.000 1.117 90 Y CA -0.338 57.733 58.100 -0.049 0.000 1.231 90 Y CB 0.111 38.574 38.460 0.006 0.000 1.441 90 Y HN 0.332 nan 8.280 nan 0.000 0.469 91 V N 3.593 123.705 119.914 0.330 0.000 2.475 91 V HA -0.104 4.014 4.120 -0.004 0.000 0.292 91 V C 0.762 177.036 176.094 0.300 0.000 1.003 91 V CA 0.914 63.355 62.300 0.235 0.000 1.120 91 V CB -0.595 31.331 31.823 0.171 0.000 0.937 91 V HN 0.729 nan 8.190 nan 0.000 0.476 92 N N 2.647 121.493 118.700 0.244 0.000 2.780 92 N HA -0.187 4.550 4.740 -0.004 0.000 0.247 92 N C -0.206 175.542 175.510 0.397 0.000 1.076 92 N CA 0.456 53.691 53.050 0.308 0.000 0.688 92 N CB -0.687 37.965 38.487 0.276 0.000 0.957 92 N HN 0.768 nan 8.380 nan 0.000 0.551 93 c N 3.109 121.826 118.600 0.195 0.000 2.223 93 c HA 0.596 5.163 4.570 -0.004 0.000 0.324 93 c C -0.107 174.002 174.090 0.030 0.000 1.196 93 c CA -0.553 55.746 56.329 -0.050 0.000 1.628 93 c CB -1.084 41.264 42.510 -0.269 0.000 2.229 93 c HN 0.330 nan 8.230 nan 0.000 0.486 94 Y N 4.900 125.243 120.300 0.070 0.000 2.393 94 Y HA 0.864 5.411 4.550 -0.004 0.000 0.341 94 Y C -0.688 175.185 175.900 -0.045 0.000 0.988 94 Y CA -1.993 56.101 58.100 -0.011 0.000 1.078 94 Y CB 0.707 39.205 38.460 0.063 0.000 1.203 94 Y HN 0.710 nan 8.280 nan 0.000 0.453 95 F N 0.119 119.785 119.950 -0.474 0.000 2.662 95 F HA 0.547 5.071 4.527 -0.004 0.000 0.319 95 F C -1.483 173.852 175.800 -0.776 0.000 1.079 95 F CA -1.320 56.010 58.000 -1.116 0.000 1.062 95 F CB 0.441 39.008 39.000 -0.722 0.000 1.299 95 F HN 0.618 nan 8.300 nan 0.000 0.487 96 S N 2.127 117.319 115.700 -0.847 0.000 2.545 96 S HA 0.599 5.066 4.470 -0.004 0.000 0.275 96 S C 0.022 174.533 174.600 -0.149 0.000 1.299 96 S CA -0.150 57.842 58.200 -0.346 0.000 1.048 96 S CB 1.524 64.665 63.200 -0.098 0.000 0.938 96 S HN 1.060 nan 8.310 nan 0.000 0.496 102 T N 0.250 114.644 114.554 -0.266 0.000 2.771 102 T HA -0.245 4.103 4.350 -0.004 0.000 0.262 102 T C 1.333 175.997 174.700 -0.060 0.000 1.027 102 T CA 2.262 64.320 62.100 -0.071 0.000 1.159 102 T CB -0.785 68.150 68.868 0.111 0.000 0.844 102 T HN 0.893 nan 8.240 nan 0.000 0.478 103 W N -0.325 120.938 121.300 -0.062 0.000 3.290 103 W HA 0.496 5.155 4.660 -0.002 0.000 0.287 103 W C 0.810 177.346 176.519 0.028 0.000 1.288 103 W CA -1.020 56.295 57.345 -0.049 0.000 1.725 103 W CB -0.549 28.852 29.460 -0.098 0.000 1.103 103 W HN 0.283 nan 8.180 nan 0.000 0.670 104 H N 0.678 119.461 119.070 -0.478 0.000 2.488 104 H HA 0.395 4.948 4.556 -0.004 0.000 0.322 104 H C 0.971 176.192 175.328 -0.178 0.000 1.078 104 H CA -0.683 55.150 56.048 -0.358 0.000 1.260 104 H CB 1.205 30.654 29.762 -0.522 0.000 1.425 104 H HN 0.086 nan 8.280 nan 0.000 0.471 105 G N 3.183 112.014 108.800 0.051 0.000 2.391 105 G HA2 0.129 4.087 3.960 -0.004 0.000 0.234 105 G HA3 0.129 4.087 3.960 -0.004 0.000 0.234 105 G C -0.718 174.228 174.900 0.078 0.000 1.284 105 G CA -0.236 44.901 45.100 0.061 0.000 0.873 105 G HN 0.712 nan 8.290 nan 0.000 0.549 106 K N -0.276 120.193 120.400 0.115 0.000 2.546 106 K HA 0.704 5.022 4.320 -0.004 0.000 0.264 106 K C -1.416 175.249 176.600 0.108 0.000 0.937 106 K CA -0.928 55.439 56.287 0.132 0.000 0.833 106 K CB 2.127 34.570 32.500 -0.094 0.000 1.378 106 K HN 0.470 nan 8.250 nan 0.000 0.432 107 T N 0.315 114.856 114.554 -0.022 0.000 2.883 107 T HA 0.655 5.002 4.350 -0.004 0.000 0.296 107 T C -1.258 173.172 174.700 -0.450 0.000 1.117 107 T CA -0.381 61.435 62.100 -0.474 0.000 1.006 107 T CB 1.206 69.475 68.868 -0.998 0.000 1.191 107 T HN 0.764 nan 8.240 nan 0.000 0.508 108 c N 2.737 120.910 118.600 -0.711 0.000 3.044 108 c HA 0.976 5.544 4.570 -0.004 0.000 0.315 108 c C -0.312 173.430 174.090 -0.580 0.000 1.320 108 c CA -0.726 55.190 56.329 -0.689 0.000 1.582 108 c CB 1.103 43.090 42.510 -0.872 0.000 2.039 108 c HN 1.109 nan 8.230 nan 0.000 0.466 109 M N -0.010 119.338 119.600 -0.420 0.000 3.643 109 M HA 0.621 5.098 4.480 -0.004 0.000 0.321 109 M C -2.315 173.638 176.300 -0.578 0.000 1.394 109 M CA -0.706 54.447 55.300 -0.245 0.000 0.893 109 M CB 1.347 33.844 32.600 -0.171 0.000 1.901 109 M HN 0.560 nan 8.290 nan 0.000 0.513 110 Y N -0.173 120.166 120.300 0.065 0.000 2.536 110 Y HA 0.782 5.330 4.550 -0.004 0.000 0.347 110 Y C 0.904 176.810 175.900 0.010 0.000 1.000 110 Y CA 0.089 58.218 58.100 0.048 0.000 1.051 110 Y CB 1.429 39.936 38.460 0.078 0.000 1.259 110 Y HN 1.166 nan 8.280 nan 0.000 0.468 111 G N 0.906 109.791 108.800 0.141 0.000 2.574 111 G HA2 0.112 4.070 3.960 -0.004 0.000 0.295 111 G HA3 0.112 4.070 3.960 -0.004 0.000 0.295 111 G C 0.840 175.705 174.900 -0.057 0.000 1.300 111 G CA 0.575 45.688 45.100 0.022 0.000 0.944 111 G HN 2.107 nan 8.290 nan 0.000 0.551 112 G N -2.103 106.645 108.800 -0.086 0.000 2.137 112 G HA2 -0.046 3.912 3.960 -0.004 0.000 0.237 112 G HA3 -0.046 3.912 3.960 -0.004 0.000 0.237 112 G C 0.159 174.975 174.900 -0.139 0.000 1.002 112 G CA 0.681 45.727 45.100 -0.089 0.000 0.702 112 G HN 1.482 nan 8.290 nan 0.000 0.515 113 I N 1.486 121.925 120.570 -0.218 0.000 2.436 113 I HA 0.595 4.762 4.170 -0.004 0.000 0.289 113 I C 0.150 176.089 176.117 -0.296 0.000 1.010 113 I CA -0.374 60.734 61.300 -0.320 0.000 1.098 113 I CB 2.266 39.925 38.000 -0.568 0.000 1.266 113 I HN 0.253 nan 8.210 nan 0.000 0.434 114 T N 2.114 116.594 114.554 -0.123 0.000 2.991 114 T HA 0.391 4.739 4.350 -0.004 0.000 0.303 114 T C -0.627 174.138 174.700 0.108 0.000 1.015 114 T CA -1.227 60.877 62.100 0.006 0.000 1.007 114 T CB 1.346 70.195 68.868 -0.031 0.000 1.034 114 T HN 0.470 nan 8.240 nan 0.000 0.446 115 K N 2.294 122.815 120.400 0.202 0.000 2.511 115 K HA -0.036 4.282 4.320 -0.004 0.000 0.280 115 K C 0.813 177.506 176.600 0.155 0.000 1.008 115 K CA -0.171 56.230 56.287 0.190 0.000 1.050 115 K CB 0.532 33.125 32.500 0.154 0.000 0.889 115 K HN 0.773 nan 8.250 nan 0.000 0.484 116 H N 1.912 121.042 119.070 0.100 0.000 2.293 116 H HA -0.067 4.486 4.556 -0.004 0.000 0.300 116 H C 0.028 175.429 175.328 0.122 0.000 1.082 116 H CA 1.488 57.609 56.048 0.121 0.000 1.308 116 H CB 0.422 30.217 29.762 0.054 0.000 1.375 116 H HN 0.503 nan 8.280 nan 0.000 0.495 117 E N 0.368 120.670 120.200 0.169 0.000 2.220 117 E HA 0.195 4.542 4.350 -0.004 0.000 0.272 117 E C 0.675 177.289 176.600 0.023 0.000 1.099 117 E CA 0.711 57.167 56.400 0.093 0.000 0.907 117 E CB 0.219 29.984 29.700 0.109 0.000 1.022 117 E HN 0.768 nan 8.360 nan 0.000 0.428 118 G N 4.079 112.868 108.800 -0.019 0.000 2.131 118 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.201 118 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.201 118 G C 0.562 175.409 174.900 -0.088 0.000 1.000 118 G CA 0.210 45.289 45.100 -0.035 0.000 0.680 118 G HN 0.602 nan 8.290 nan 0.000 0.514 119 N N -0.772 117.843 118.700 -0.141 0.000 2.143 119 N HA 0.078 4.815 4.740 -0.004 0.000 0.222 119 N C -0.302 174.856 175.510 -0.586 0.000 1.264 119 N CA -0.300 52.575 53.050 -0.293 0.000 0.897 119 N CB 0.471 38.814 38.487 -0.240 0.000 1.092 119 N HN 0.449 nan 8.380 nan 0.000 0.516 120 H N 0.005 118.820 119.070 -0.426 0.000 2.457 120 H HA 0.188 4.741 4.556 -0.004 0.000 0.335 120 H C -0.144 174.934 175.328 -0.416 0.000 1.115 120 H CA -0.362 55.399 56.048 -0.478 0.000 1.219 120 H CB 1.088 30.649 29.762 -0.336 0.000 1.471 120 H HN -0.006 nan 8.280 nan 0.000 0.491 121 F N 1.003 120.956 119.950 0.004 0.000 2.514 121 F HA -0.108 4.416 4.527 -0.004 0.000 0.309 121 F C 1.726 177.550 175.800 0.040 0.000 1.279 121 F CA -0.286 57.721 58.000 0.011 0.000 1.304 121 F CB 0.499 39.495 39.000 -0.006 0.000 1.223 121 F HN 0.520 nan 8.300 nan 0.000 0.563 122 D N -0.457 120.101 120.400 0.263 0.000 2.103 122 D HA -0.058 4.580 4.640 -0.004 0.000 0.199 122 D C 0.656 177.026 176.300 0.116 0.000 0.978 122 D CA 1.359 55.445 54.000 0.144 0.000 0.829 122 D CB 0.039 40.904 40.800 0.108 0.000 0.981 122 D HN 0.361 nan 8.370 nan 0.000 0.464 123 N N -1.452 117.318 118.700 0.118 0.000 3.492 123 N HA 0.195 4.932 4.740 -0.004 0.000 0.352 123 N C 0.822 176.394 175.510 0.102 0.000 1.517 123 N CA -0.223 52.882 53.050 0.091 0.000 0.629 123 N CB -0.124 38.400 38.487 0.062 0.000 2.162 123 N HN -0.035 nan 8.380 nan 0.000 0.598 124 G N 0.778 109.625 108.800 0.078 0.000 3.254 124 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.203 124 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.203 124 G C -0.010 174.948 174.900 0.097 0.000 1.228 124 G CA 0.346 45.498 45.100 0.087 0.000 1.202 124 G HN 0.376 nan 8.290 nan 0.000 0.504 125 N N -0.377 118.401 118.700 0.130 0.000 2.518 125 N HA 0.547 5.284 4.740 -0.004 0.000 0.283 125 N C -0.757 174.828 175.510 0.125 0.000 1.119 125 N CA -0.420 52.676 53.050 0.077 0.000 0.983 125 N CB 1.396 39.906 38.487 0.039 0.000 1.139 125 N HN 0.006 nan 8.380 nan 0.000 0.465 126 L N 2.379 123.583 121.223 -0.032 0.000 2.406 126 L HA 0.230 4.567 4.340 -0.004 0.000 0.270 126 L C -0.521 176.233 176.870 -0.193 0.000 0.982 126 L CA -0.752 54.084 54.840 -0.007 0.000 0.843 126 L CB 1.856 43.934 42.059 0.033 0.000 1.225 126 L HN 0.461 nan 8.230 nan 0.000 0.412 127 Q N 2.747 122.392 119.800 -0.260 0.000 2.289 127 Q HA 0.111 4.449 4.340 -0.004 0.000 0.273 127 Q C -0.592 175.350 176.000 -0.096 0.000 1.029 127 Q CA 0.384 56.036 55.803 -0.253 0.000 0.896 127 Q CB 0.593 29.245 28.738 -0.143 0.000 1.182 127 Q HN 0.415 nan 8.270 nan 0.000 0.385 128 N N 2.218 120.851 118.700 -0.111 0.000 2.488 128 N HA 0.344 5.081 4.740 -0.004 0.000 0.274 128 N C -1.481 173.977 175.510 -0.087 0.000 1.111 128 N CA -0.237 52.763 53.050 -0.084 0.000 0.974 128 N CB 1.187 39.621 38.487 -0.088 0.000 1.089 128 N HN 0.346 nan 8.380 nan 0.000 0.465 129 V N 2.763 122.622 119.914 -0.091 0.000 2.495 129 V HA 0.420 4.538 4.120 -0.004 0.000 0.298 129 V C -0.429 175.551 176.094 -0.191 0.000 1.031 129 V CA -0.957 61.275 62.300 -0.113 0.000 0.871 129 V CB 1.600 33.375 31.823 -0.079 0.000 0.988 129 V HN 0.437 nan 8.190 nan 0.000 0.432 130 L N 5.774 126.867 121.223 -0.216 0.000 2.282 130 L HA 0.694 5.032 4.340 -0.004 0.000 0.288 130 L C -0.471 176.158 176.870 -0.403 0.000 1.033 130 L CA 0.144 54.801 54.840 -0.304 0.000 0.807 130 L CB 1.580 43.504 42.059 -0.225 0.000 1.209 130 L HN 0.484 nan 8.230 nan 0.000 0.423 131 V N 5.846 125.365 119.914 -0.657 0.000 2.435 131 V HA 0.540 4.658 4.120 -0.004 0.000 0.290 131 V C 0.025 175.726 176.094 -0.654 0.000 1.030 131 V CA -0.656 61.201 62.300 -0.739 0.000 0.881 131 V CB 1.448 32.592 31.823 -1.133 0.000 0.983 131 V HN 0.738 nan 8.190 nan 0.000 0.445 132 R N 3.216 123.476 120.500 -0.401 0.000 2.343 132 R HA 0.717 5.055 4.340 -0.004 0.000 0.320 132 R C -1.522 174.618 176.300 -0.267 0.000 0.956 132 R CA -0.387 55.532 56.100 -0.302 0.000 0.836 132 R CB 1.816 32.008 30.300 -0.180 0.000 1.151 132 R HN 0.581 nan 8.270 nan 0.000 0.450 133 V N 5.300 124.999 119.914 -0.359 0.000 2.459 133 V HA 0.433 4.550 4.120 -0.004 0.000 0.295 133 V C -1.095 174.738 176.094 -0.435 0.000 1.029 133 V CA -0.667 61.479 62.300 -0.257 0.000 0.874 133 V CB 1.458 33.224 31.823 -0.095 0.000 0.985 133 V HN 0.630 nan 8.190 nan 0.000 0.438 134 Y N 1.911 122.044 120.300 -0.279 0.000 2.409 134 Y HA 0.593 5.140 4.550 -0.004 0.000 0.343 134 Y C 0.213 176.041 175.900 -0.121 0.000 0.973 134 Y CA -1.058 56.948 58.100 -0.156 0.000 1.064 134 Y CB 1.935 40.350 38.460 -0.074 0.000 1.207 134 Y HN 0.591 nan 8.280 nan 0.000 0.452 135 E N 2.153 122.392 120.200 0.065 0.000 2.220 135 E HA 0.302 4.650 4.350 -0.004 0.000 0.256 135 E C -1.068 175.583 176.600 0.085 0.000 0.881 135 E CA -0.853 55.580 56.400 0.055 0.000 0.766 135 E CB 0.903 30.636 29.700 0.055 0.000 1.187 135 E HN 0.732 nan 8.360 nan 0.000 0.419 136 N N 3.606 122.360 118.700 0.089 0.000 2.726 136 N HA -0.216 4.522 4.740 -0.004 0.000 0.253 136 N C -0.560 175.001 175.510 0.083 0.000 1.059 136 N CA 0.565 53.663 53.050 0.080 0.000 0.701 136 N CB -0.629 37.901 38.487 0.071 0.000 0.899 136 N HN 0.669 nan 8.380 nan 0.000 0.548 137 K N -2.222 118.241 120.400 0.106 0.000 3.349 137 K HA -0.284 4.034 4.320 -0.004 0.000 0.310 137 K C -0.267 176.416 176.600 0.138 0.000 1.267 137 K CA 1.163 57.502 56.287 0.087 0.000 0.920 137 K CB -0.465 32.048 32.500 0.022 0.000 1.240 137 K HN 0.505 nan 8.250 nan 0.000 0.453 138 R N 1.714 122.315 120.500 0.167 0.000 2.521 138 R HA 0.098 4.436 4.340 -0.004 0.000 0.295 138 R C -1.206 175.143 176.300 0.083 0.000 1.183 138 R CA -0.411 55.759 56.100 0.117 0.000 0.957 138 R CB 0.523 30.860 30.300 0.062 0.000 1.171 138 R HN 0.267 nan 8.270 nan 0.000 0.494 139 N N 2.246 120.967 118.700 0.036 0.000 2.365 139 N HA -0.109 4.629 4.740 -0.004 0.000 0.265 139 N C 0.592 175.942 175.510 -0.267 0.000 1.288 139 N CA 0.767 53.573 53.050 -0.407 0.000 0.869 139 N CB 1.072 39.249 38.487 -0.517 0.000 1.071 139 N HN 0.596 nan 8.380 nan 0.000 0.480 140 T N 2.028 116.425 114.554 -0.261 0.000 3.555 140 T HA 0.202 4.550 4.350 -0.004 0.000 0.201 140 T C 0.845 175.464 174.700 -0.134 0.000 0.850 140 T CA -0.291 61.728 62.100 -0.135 0.000 1.646 140 T CB -0.194 68.632 68.868 -0.070 0.000 1.774 140 T HN 0.483 nan 8.240 nan 0.000 0.447 141 I N 1.514 122.026 120.570 -0.097 0.000 2.924 141 I HA 0.574 4.741 4.170 -0.004 0.000 0.316 141 I C -0.511 175.548 176.117 -0.096 0.000 1.014 141 I CA -0.719 60.553 61.300 -0.047 0.000 1.106 141 I CB 1.967 40.004 38.000 0.062 0.000 1.311 141 I HN 0.852 nan 8.210 nan 0.000 0.502 142 S N 3.135 118.794 115.700 -0.067 0.000 2.638 142 S HA 0.762 5.230 4.470 -0.004 0.000 0.274 142 S C -0.952 173.604 174.600 -0.073 0.000 1.157 142 S CA -0.657 57.454 58.200 -0.150 0.000 0.826 142 S CB 2.187 65.246 63.200 -0.236 0.000 1.139 142 S HN 0.622 nan 8.310 nan 0.000 0.474 143 F N -1.496 118.250 119.950 -0.341 0.000 2.713 143 F HA 0.881 5.405 4.527 -0.004 0.000 0.311 143 F C -1.028 174.549 175.800 -0.372 0.000 1.141 143 F CA -0.963 56.763 58.000 -0.457 0.000 0.939 143 F CB 1.004 39.388 39.000 -1.028 0.000 1.325 143 F HN 0.674 nan 8.300 nan 0.000 0.453 144 E N 1.097 121.209 120.200 -0.147 0.000 2.207 144 E HA 0.677 5.025 4.350 -0.004 0.000 0.270 144 E C -1.331 175.248 176.600 -0.035 0.000 0.927 144 E CA -1.026 55.278 56.400 -0.161 0.000 0.799 144 E CB 2.266 31.903 29.700 -0.104 0.000 1.172 144 E HN 0.785 nan 8.360 nan 0.000 0.404 145 V N 0.569 120.448 119.914 -0.059 0.000 2.628 145 V HA 0.616 4.734 4.120 -0.004 0.000 0.306 145 V C -0.754 175.333 176.094 -0.011 0.000 1.045 145 V CA -0.870 61.445 62.300 0.025 0.000 0.905 145 V CB 1.746 33.610 31.823 0.068 0.000 0.997 145 V HN 0.585 nan 8.190 nan 0.000 0.436 146 Q N 1.619 121.425 119.800 0.009 0.000 2.235 146 Q HA 0.762 5.100 4.340 -0.004 0.000 0.256 146 Q C -0.202 175.796 176.000 -0.003 0.000 0.951 146 Q CA -0.122 55.682 55.803 0.002 0.000 0.890 146 Q CB 1.976 30.725 28.738 0.019 0.000 1.279 146 Q HN 1.044 nan 8.270 nan 0.000 0.444 147 T N -0.350 114.214 114.554 0.017 0.000 2.903 147 T HA 0.294 4.641 4.350 -0.004 0.000 0.299 147 T C -0.944 173.821 174.700 0.109 0.000 1.093 147 T CA -0.731 61.373 62.100 0.006 0.000 1.002 147 T CB 0.862 69.706 68.868 -0.040 0.000 1.127 147 T HN 0.719 nan 8.240 nan 0.000 0.488 148 D N 1.883 122.310 120.400 0.044 0.000 2.368 148 D HA 0.207 4.845 4.640 -0.004 0.000 0.218 148 D C -0.008 176.080 176.300 -0.353 0.000 1.112 148 D CA -0.167 53.866 54.000 0.056 0.000 0.834 148 D CB 0.216 41.067 40.800 0.084 0.000 0.953 148 D HN 0.376 nan 8.370 nan 0.000 0.505 149 K N 0.313 120.503 120.400 -0.351 0.000 2.316 149 K HA 0.338 4.655 4.320 -0.004 0.000 0.251 149 K C 0.627 176.969 176.600 -0.430 0.000 0.934 149 K CA -0.766 55.179 56.287 -0.570 0.000 0.802 149 K CB 2.801 35.082 32.500 -0.365 0.000 1.171 149 K HN -0.280 nan 8.250 nan 0.000 0.426 150 K N 0.496 120.562 120.400 -0.557 0.000 1.980 150 K HA -0.047 4.271 4.320 -0.004 0.000 0.208 150 K C 0.918 177.472 176.600 -0.076 0.000 1.043 150 K CA 1.052 57.184 56.287 -0.258 0.000 0.938 150 K CB 0.036 32.377 32.500 -0.266 0.000 0.724 150 K HN 0.386 nan 8.250 nan 0.000 0.438 151 S N 1.712 117.343 115.700 -0.114 0.000 2.955 151 S HA 0.186 4.654 4.470 -0.004 0.000 0.294 151 S C -0.653 173.900 174.600 -0.078 0.000 1.198 151 S CA -0.675 57.489 58.200 -0.059 0.000 1.008 151 S CB 0.176 63.350 63.200 -0.043 0.000 1.279 151 S HN 0.099 nan 8.310 nan 0.000 0.508 152 V N 5.480 125.356 119.914 -0.063 0.000 2.713 152 V HA 0.682 4.800 4.120 -0.004 0.000 0.307 152 V C 0.474 176.535 176.094 -0.056 0.000 1.052 152 V CA -0.419 61.830 62.300 -0.085 0.000 0.967 152 V CB 1.789 33.560 31.823 -0.086 0.000 1.019 152 V HN 0.925 nan 8.190 nan 0.000 0.459 153 T N 3.703 118.212 114.554 -0.075 0.000 2.913 153 T HA 0.438 4.785 4.350 -0.004 0.000 0.297 153 T C 1.335 176.011 174.700 -0.040 0.000 1.029 153 T CA 0.093 62.157 62.100 -0.060 0.000 1.104 153 T CB 1.275 70.099 68.868 -0.073 0.000 0.964 153 T HN 1.275 nan 8.240 nan 0.000 0.532 154 A N 1.452 124.236 122.820 -0.060 0.000 1.958 154 A HA -0.250 4.068 4.320 -0.004 0.000 0.221 154 A C 2.402 180.062 177.584 0.125 0.000 1.178 154 A CA 2.266 54.221 52.037 -0.137 0.000 0.642 154 A CB -1.161 17.668 19.000 -0.285 0.000 0.816 154 A HN 0.997 nan 8.150 nan 0.000 0.453 155 Q N -0.582 119.267 119.800 0.081 0.000 2.061 155 Q HA -0.257 4.080 4.340 -0.004 0.000 0.204 155 Q C 2.123 178.121 176.000 -0.003 0.000 0.984 155 Q CA 2.127 57.863 55.803 -0.112 0.000 0.846 155 Q CB -0.208 28.237 28.738 -0.488 0.000 0.902 155 Q HN 0.831 nan 8.270 nan 0.000 0.421 156 E N -0.141 120.016 120.200 -0.073 0.000 2.051 156 E HA -0.206 4.142 4.350 -0.004 0.000 0.192 156 E C 2.023 178.550 176.600 -0.122 0.000 0.991 156 E CA 1.290 57.523 56.400 -0.278 0.000 0.799 156 E CB -0.180 29.177 29.700 -0.572 0.000 0.748 156 E HN 0.449 nan 8.360 nan 0.000 0.449 157 L N 0.845 122.075 121.223 0.011 0.000 2.017 157 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 157 L C 2.559 179.584 176.870 0.259 0.000 1.073 157 L CA 1.348 56.267 54.840 0.132 0.000 0.745 157 L CB -0.643 41.578 42.059 0.271 0.000 0.894 157 L HN 0.264 nan 8.230 nan 0.000 0.432 158 D N 0.871 121.531 120.400 0.434 0.000 2.103 158 D HA -0.221 4.416 4.640 -0.004 0.000 0.190 158 D C 2.165 178.706 176.300 0.402 0.000 0.997 158 D CA 1.635 55.934 54.000 0.499 0.000 0.833 158 D CB -0.143 41.101 40.800 0.740 0.000 0.961 158 D HN 0.243 nan 8.370 nan 0.000 0.447 159 I N 0.453 121.302 120.570 0.465 0.000 2.091 159 I HA -0.359 3.809 4.170 -0.004 0.000 0.240 159 I C 2.412 178.765 176.117 0.393 0.000 1.046 159 I CA 1.651 63.276 61.300 0.542 0.000 1.306 159 I CB -0.455 37.836 38.000 0.486 0.000 1.018 159 I HN 0.087 nan 8.210 nan 0.000 0.404 160 K N 0.776 121.330 120.400 0.257 0.000 2.209 160 K HA -0.089 4.229 4.320 -0.004 0.000 0.204 160 K C 2.153 178.925 176.600 0.287 0.000 1.048 160 K CA 1.353 57.768 56.287 0.214 0.000 0.940 160 K CB -0.189 32.379 32.500 0.114 0.000 0.729 160 K HN 0.415 nan 8.250 nan 0.000 0.451 161 A N 2.679 125.673 122.820 0.290 0.000 1.835 161 A HA -0.138 4.179 4.320 -0.004 0.000 0.213 161 A C 2.148 179.919 177.584 0.312 0.000 1.210 161 A CA 0.823 53.076 52.037 0.361 0.000 0.605 161 A CB -0.393 18.732 19.000 0.209 0.000 0.860 161 A HN 0.233 nan 8.150 nan 0.000 0.447 162 R N 0.350 120.970 120.500 0.200 0.000 2.127 162 R HA -0.197 4.140 4.340 -0.004 0.000 0.238 162 R C 1.666 178.069 176.300 0.171 0.000 1.134 162 R CA 1.797 57.956 56.100 0.098 0.000 0.975 162 R CB -1.108 29.114 30.300 -0.129 0.000 0.865 162 R HN 0.540 nan 8.270 nan 0.000 0.447 163 N N 1.048 119.909 118.700 0.268 0.000 2.084 163 N HA -0.203 4.535 4.740 -0.004 0.000 0.190 163 N C 1.528 177.114 175.510 0.126 0.000 1.030 163 N CA 1.326 54.523 53.050 0.246 0.000 0.849 163 N CB -0.356 38.293 38.487 0.270 0.000 1.012 163 N HN 0.291 nan 8.380 nan 0.000 0.423 164 F N 0.597 120.509 119.950 -0.063 0.000 2.134 164 F HA 0.018 4.543 4.527 -0.004 0.000 0.299 164 F C 1.886 177.499 175.800 -0.313 0.000 1.097 164 F CA 1.087 58.919 58.000 -0.279 0.000 1.264 164 F CB -0.118 38.467 39.000 -0.692 0.000 1.001 164 F HN 0.055 nan 8.300 nan 0.000 0.479 165 L N -0.262 120.959 121.223 -0.003 0.000 2.156 165 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 165 L C 2.397 179.196 176.870 -0.119 0.000 1.095 165 L CA 0.802 55.609 54.840 -0.055 0.000 0.770 165 L CB -0.557 41.498 42.059 -0.007 0.000 0.914 165 L HN 0.198 nan 8.230 nan 0.000 0.439 166 I N 0.260 120.780 120.570 -0.082 0.000 2.127 166 I HA -0.367 3.801 4.170 -0.004 0.000 0.241 166 I C 2.031 178.098 176.117 -0.082 0.000 1.075 166 I CA 1.899 63.174 61.300 -0.041 0.000 1.334 166 I CB -0.278 37.773 38.000 0.085 0.000 1.040 166 I HN 0.379 nan 8.210 nan 0.000 0.405 167 N N 0.372 118.976 118.700 -0.160 0.000 2.047 167 N HA -0.234 4.503 4.740 -0.004 0.000 0.193 167 N C 1.833 177.187 175.510 -0.259 0.000 1.055 167 N CA 1.151 54.083 53.050 -0.197 0.000 0.847 167 N CB -0.146 38.194 38.487 -0.245 0.000 1.038 167 N HN 0.093 nan 8.380 nan 0.000 0.427 168 K N 1.090 121.204 120.400 -0.476 0.000 2.063 168 K HA -0.053 4.265 4.320 -0.004 0.000 0.208 168 K C 1.069 177.565 176.600 -0.174 0.000 1.048 168 K CA 1.418 57.455 56.287 -0.417 0.000 0.928 168 K CB 0.297 32.317 32.500 -0.801 0.000 0.713 168 K HN -0.049 nan 8.250 nan 0.000 0.442 169 K N -0.260 120.075 120.400 -0.107 0.000 2.402 169 K HA 0.147 4.464 4.320 -0.004 0.000 0.204 169 K C -0.409 176.226 176.600 0.058 0.000 1.056 169 K CA 0.012 56.314 56.287 0.025 0.000 1.069 169 K CB 0.679 33.251 32.500 0.119 0.000 0.888 169 K HN 0.256 nan 8.250 nan 0.000 0.546 170 N N 1.771 120.471 118.700 0.001 0.000 2.754 170 N HA -0.207 4.531 4.740 -0.004 0.000 0.248 170 N C 0.920 176.453 175.510 0.039 0.000 1.093 170 N CA 0.379 53.433 53.050 0.006 0.000 0.699 170 N CB -0.810 37.663 38.487 -0.023 0.000 1.016 170 N HN 0.101 nan 8.380 nan 0.000 0.552 171 L N -0.113 121.120 121.223 0.016 0.000 2.082 171 L HA -0.192 4.146 4.340 -0.004 0.000 0.223 171 L C 0.244 176.962 176.870 -0.253 0.000 1.086 171 L CA 2.169 56.921 54.840 -0.147 0.000 0.793 171 L CB -0.307 41.472 42.059 -0.465 0.000 0.896 171 L HN 0.361 nan 8.230 nan 0.000 0.441 172 Y N -1.395 118.977 120.300 0.120 0.000 2.477 172 Y HA 0.535 5.082 4.550 -0.004 0.000 0.347 172 Y C 0.313 176.263 175.900 0.083 0.000 0.981 172 Y CA -1.253 56.898 58.100 0.085 0.000 1.033 172 Y CB 1.481 39.988 38.460 0.078 0.000 1.245 172 Y HN 0.062 nan 8.280 nan 0.000 0.455 173 E N 0.967 121.310 120.200 0.238 0.000 2.449 173 E HA 0.243 4.591 4.350 -0.004 0.000 0.254 173 E C -0.119 176.601 176.600 0.200 0.000 0.907 173 E CA -0.843 55.676 56.400 0.198 0.000 0.840 173 E CB 1.325 31.113 29.700 0.146 0.000 1.459 173 E HN 0.537 nan 8.360 nan 0.000 0.407 174 F N 1.444 121.448 119.950 0.091 0.000 2.051 174 F HA -0.145 4.380 4.527 -0.004 0.000 0.296 174 F C 1.797 177.644 175.800 0.078 0.000 1.122 174 F CA 2.092 60.140 58.000 0.080 0.000 1.201 174 F CB -0.050 38.984 39.000 0.057 0.000 0.978 174 F HN 0.406 nan 8.300 nan 0.000 0.472 175 N N -1.481 117.214 118.700 -0.009 0.000 2.368 175 N HA -0.015 4.722 4.740 -0.004 0.000 0.178 175 N C 0.749 176.235 175.510 -0.039 0.000 1.021 175 N CA 0.713 53.675 53.050 -0.146 0.000 0.875 175 N CB 0.284 38.782 38.487 0.018 0.000 1.020 175 N HN 0.297 nan 8.380 nan 0.000 0.433 176 S N -1.391 114.336 115.700 0.045 0.000 2.971 176 S HA 0.489 4.956 4.470 -0.004 0.000 0.320 176 S C -1.372 173.299 174.600 0.117 0.000 1.111 176 S CA -0.543 57.709 58.200 0.087 0.000 0.870 176 S CB 1.527 64.770 63.200 0.071 0.000 1.331 176 S HN 0.118 nan 8.310 nan 0.000 0.635 177 S N 0.362 116.133 115.700 0.119 0.000 2.526 177 S HA 0.609 5.076 4.470 -0.004 0.000 0.293 177 S C -2.276 172.323 174.600 -0.002 0.000 1.092 177 S CA -1.573 56.697 58.200 0.118 0.000 0.980 177 S CB 1.280 64.609 63.200 0.215 0.000 1.048 177 S HN 0.414 nan 8.310 nan 0.000 0.483 178 P HA 0.037 nan 4.420 nan 0.000 0.220 178 P C -0.765 176.308 177.300 -0.378 0.000 1.148 178 P CA 1.117 63.999 63.100 -0.363 0.000 0.803 178 P CB -0.047 31.262 31.700 -0.651 0.000 0.782 179 Y N -1.177 119.146 120.300 0.038 0.000 2.387 179 Y HA 0.273 4.820 4.550 -0.004 0.000 0.330 179 Y C 1.882 177.825 175.900 0.071 0.000 1.133 179 Y CA -0.776 57.350 58.100 0.045 0.000 1.152 179 Y CB 0.878 39.355 38.460 0.029 0.000 1.215 179 Y HN -0.239 nan 8.280 nan 0.000 0.466 180 E N 1.057 121.389 120.200 0.221 0.000 2.060 180 E HA -0.021 4.327 4.350 -0.004 0.000 0.189 180 E C 0.337 177.052 176.600 0.192 0.000 0.974 180 E CA 1.259 57.763 56.400 0.173 0.000 0.808 180 E CB 0.182 29.962 29.700 0.132 0.000 0.768 180 E HN 0.727 nan 8.360 nan 0.000 0.453 181 T N -3.112 111.558 114.554 0.193 0.000 2.887 181 T HA 0.805 5.152 4.350 -0.004 0.000 0.292 181 T C -0.043 174.765 174.700 0.181 0.000 1.087 181 T CA -0.520 61.699 62.100 0.198 0.000 1.009 181 T CB 1.893 70.866 68.868 0.175 0.000 1.203 181 T HN 0.236 nan 8.240 nan 0.000 0.518 182 G N 0.408 109.337 108.800 0.214 0.000 2.655 182 G HA2 0.594 4.551 3.960 -0.004 0.000 0.296 182 G HA3 0.594 4.551 3.960 -0.004 0.000 0.296 182 G C -1.872 173.212 174.900 0.307 0.000 1.485 182 G CA -0.792 44.389 45.100 0.135 0.000 0.869 182 G HN 1.390 nan 8.290 nan 0.000 0.540 183 Y N -0.591 119.780 120.300 0.118 0.000 2.624 183 Y HA 0.805 5.352 4.550 -0.004 0.000 0.334 183 Y C -1.460 174.526 175.900 0.143 0.000 1.155 183 Y CA -1.675 56.557 58.100 0.220 0.000 1.046 183 Y CB 1.668 40.305 38.460 0.294 0.000 1.316 183 Y HN 0.666 nan 8.280 nan 0.000 0.457 184 I N 2.806 123.549 120.570 0.289 0.000 2.433 184 I HA 0.478 4.645 4.170 -0.004 0.000 0.292 184 I C -1.319 174.870 176.117 0.120 0.000 1.001 184 I CA -0.939 60.384 61.300 0.038 0.000 1.119 184 I CB 1.488 39.504 38.000 0.026 0.000 1.289 184 I HN 0.816 nan 8.210 nan 0.000 0.438 185 K N 7.175 127.520 120.400 -0.093 0.000 2.323 185 K HA 0.460 4.778 4.320 -0.004 0.000 0.259 185 K C -1.837 174.546 176.600 -0.361 0.000 0.947 185 K CA -0.511 55.759 56.287 -0.029 0.000 0.819 185 K CB 1.148 33.730 32.500 0.137 0.000 1.109 185 K HN 0.390 nan 8.250 nan 0.000 0.429 186 F N 5.379 124.993 119.950 -0.560 0.000 2.388 186 F HA 0.368 4.892 4.527 -0.004 0.000 0.358 186 F C 0.168 175.640 175.800 -0.546 0.000 1.122 186 F CA -0.993 56.591 58.000 -0.693 0.000 1.056 186 F CB 0.906 39.180 39.000 -1.210 0.000 1.155 186 F HN 0.195 nan 8.300 nan 0.000 0.461 187 I N 3.201 123.674 120.570 -0.162 0.000 2.304 187 I HA 0.262 4.429 4.170 -0.004 0.000 0.291 187 I C 0.064 176.162 176.117 -0.031 0.000 1.018 187 I CA -0.614 60.635 61.300 -0.086 0.000 1.260 187 I CB 0.651 38.608 38.000 -0.071 0.000 1.390 187 I HN 0.607 nan 8.210 nan 0.000 0.475 188 E N 4.411 124.616 120.200 0.009 0.000 2.216 188 E HA 0.110 4.458 4.350 -0.004 0.000 0.279 188 E C 0.881 177.496 176.600 0.025 0.000 0.997 188 E CA -0.428 55.997 56.400 0.043 0.000 0.817 188 E CB 1.146 30.900 29.700 0.090 0.000 1.096 188 E HN 0.556 nan 8.360 nan 0.000 0.393 189 N N 2.795 121.507 118.700 0.020 0.000 2.165 189 N HA -0.341 4.397 4.740 -0.004 0.000 0.198 189 N C 0.800 176.320 175.510 0.015 0.000 0.999 189 N CA 2.010 55.067 53.050 0.012 0.000 0.893 189 N CB -0.645 37.848 38.487 0.011 0.000 1.025 189 N HN 0.503 nan 8.380 nan 0.000 0.456 190 N N -0.803 117.913 118.700 0.026 0.000 2.416 190 N HA 0.173 4.911 4.740 -0.004 0.000 0.215 190 N C 1.204 176.731 175.510 0.027 0.000 1.208 190 N CA 0.433 53.499 53.050 0.026 0.000 0.834 190 N CB -0.275 38.230 38.487 0.029 0.000 1.072 190 N HN 0.485 nan 8.380 nan 0.000 0.472 191 G N -0.250 108.564 108.800 0.022 0.000 2.343 191 G HA2 -0.444 3.514 3.960 -0.004 0.000 0.264 191 G HA3 -0.444 3.514 3.960 -0.004 0.000 0.264 191 G C 0.277 175.196 174.900 0.033 0.000 0.989 191 G CA 0.425 45.538 45.100 0.021 0.000 0.627 191 G HN 0.701 nan 8.290 nan 0.000 0.549 192 N N 1.747 120.479 118.700 0.054 0.000 2.219 192 N HA 0.246 4.983 4.740 -0.004 0.000 0.263 192 N C 0.417 175.983 175.510 0.094 0.000 1.269 192 N CA 1.712 54.818 53.050 0.093 0.000 0.831 192 N CB 0.345 38.911 38.487 0.133 0.000 1.059 192 N HN 0.857 nan 8.380 nan 0.000 0.475 193 T N 0.687 115.313 114.554 0.120 0.000 2.952 193 T HA 0.706 5.054 4.350 -0.004 0.000 0.305 193 T C -0.669 174.148 174.700 0.194 0.000 1.064 193 T CA -0.884 61.257 62.100 0.067 0.000 1.008 193 T CB 0.734 69.631 68.868 0.048 0.000 1.078 193 T HN 0.334 nan 8.240 nan 0.000 0.459 194 F N 0.599 120.612 119.950 0.105 0.000 2.619 194 F HA 0.894 5.419 4.527 -0.004 0.000 0.308 194 F C -1.626 174.247 175.800 0.121 0.000 1.097 194 F CA -1.597 56.421 58.000 0.031 0.000 0.953 194 F CB 1.358 40.293 39.000 -0.109 0.000 1.287 194 F HN 0.913 nan 8.300 nan 0.000 0.446 195 W N 1.955 123.324 121.300 0.116 0.000 2.950 195 W HA 0.735 5.392 4.660 -0.004 0.000 0.340 195 W C -2.730 173.928 176.519 0.232 0.000 1.139 195 W CA -1.860 55.550 57.345 0.108 0.000 1.188 195 W CB 0.930 30.461 29.460 0.117 0.000 1.426 195 W HN 0.768 nan 8.180 nan 0.000 0.531 196 Y N 1.590 122.129 120.300 0.399 0.000 2.406 196 Y HA 0.092 4.639 4.550 -0.004 0.000 0.340 196 Y C 0.235 176.386 175.900 0.418 0.000 0.975 196 Y CA -1.188 57.015 58.100 0.171 0.000 1.056 196 Y CB 2.192 40.766 38.460 0.190 0.000 1.210 196 Y HN 0.301 nan 8.280 nan 0.000 0.448 197 D N 3.707 124.408 120.400 0.501 0.000 2.382 197 D HA 0.060 4.698 4.640 -0.004 0.000 0.259 197 D C 0.438 177.051 176.300 0.522 0.000 1.224 197 D CA 0.520 54.833 54.000 0.522 0.000 0.894 197 D CB 1.042 42.038 40.800 0.327 0.000 1.127 197 D HN 0.647 nan 8.370 nan 0.000 0.487 198 M N 2.668 122.561 119.600 0.488 0.000 2.506 198 M HA 0.019 4.496 4.480 -0.004 0.000 0.260 198 M C 0.481 177.011 176.300 0.383 0.000 1.104 198 M CA 0.570 56.150 55.300 0.465 0.000 1.112 198 M CB 0.217 33.025 32.600 0.346 0.000 1.401 198 M HN 0.264 nan 8.290 nan 0.000 0.473 199 M N 1.528 121.323 119.600 0.324 0.000 2.367 199 M HA 0.387 4.865 4.480 -0.004 0.000 0.339 199 M C -2.308 174.034 176.300 0.069 0.000 1.177 199 M CA -2.416 52.983 55.300 0.164 0.000 1.068 199 M CB 0.702 33.443 32.600 0.236 0.000 1.602 199 M HN -0.215 nan 8.290 nan 0.000 0.457 200 P HA 0.261 nan 4.420 nan 0.000 0.277 200 P C -0.657 176.464 177.300 -0.298 0.000 1.240 200 P CA -0.390 62.478 63.100 -0.385 0.000 0.798 200 P CB 0.430 31.479 31.700 -1.085 0.000 0.979 201 A N 4.553 127.194 122.820 -0.297 0.000 2.577 201 A HA 0.169 4.487 4.320 -0.004 0.000 0.233 201 A C -1.949 175.491 177.584 -0.241 0.000 1.076 201 A CA -0.397 51.234 52.037 -0.677 0.000 0.767 201 A CB -1.908 16.957 19.000 -0.226 0.000 1.017 201 A HN 0.449 nan 8.150 nan 0.000 0.511 202 P HA 0.512 nan 4.420 nan 0.000 0.272 202 P C 0.599 177.970 177.300 0.118 0.000 1.223 202 P CA 1.066 64.204 63.100 0.063 0.000 0.784 202 P CB 0.943 32.665 31.700 0.037 0.000 0.923 203 G N 2.072 110.951 108.800 0.133 0.000 2.270 203 G HA2 0.074 4.031 3.960 -0.004 0.000 0.268 203 G HA3 0.074 4.031 3.960 -0.004 0.000 0.268 203 G C -1.101 173.787 174.900 -0.020 0.000 1.312 203 G CA 0.014 45.154 45.100 0.065 0.000 1.050 203 G HN 0.499 nan 8.290 nan 0.000 0.474 204 D N -0.250 120.127 120.400 -0.040 0.000 2.513 204 D HA 0.295 4.932 4.640 -0.004 0.000 0.222 204 D C 0.499 176.779 176.300 -0.033 0.000 1.210 204 D CA 0.215 54.122 54.000 -0.154 0.000 0.825 204 D CB 0.424 41.157 40.800 -0.113 0.000 1.037 204 D HN 0.592 nan 8.370 nan 0.000 0.506 205 K N -0.244 120.232 120.400 0.127 0.000 2.395 205 K HA 0.581 4.898 4.320 -0.004 0.000 0.247 205 K C -1.596 175.246 176.600 0.403 0.000 0.973 205 K CA -1.052 55.358 56.287 0.204 0.000 0.828 205 K CB 2.238 34.804 32.500 0.110 0.000 1.272 205 K HN -0.043 nan 8.250 nan 0.000 0.439 206 F N 1.789 121.837 119.950 0.163 0.000 2.612 206 F HA 0.196 4.720 4.527 -0.004 0.000 0.332 206 F C -1.013 174.804 175.800 0.028 0.000 1.167 206 F CA -1.017 57.024 58.000 0.068 0.000 0.970 206 F CB 1.260 40.261 39.000 0.003 0.000 1.234 206 F HN 0.409 nan 8.300 nan 0.000 0.453 207 D N 5.921 125.983 120.400 -0.564 0.000 2.483 207 D HA 0.087 4.724 4.640 -0.004 0.000 0.220 207 D C 1.028 176.886 176.300 -0.737 0.000 1.173 207 D CA 0.353 54.077 54.000 -0.460 0.000 0.964 207 D CB 0.819 41.473 40.800 -0.243 0.000 1.046 207 D HN 0.781 nan 8.370 nan 0.000 0.517 208 Q N 0.876 120.221 119.800 -0.758 0.000 2.096 208 Q HA -0.211 4.127 4.340 -0.004 0.000 0.208 208 Q C 1.831 177.597 176.000 -0.390 0.000 0.993 208 Q CA 1.395 56.898 55.803 -0.500 0.000 0.862 208 Q CB -0.131 28.543 28.738 -0.107 0.000 0.915 208 Q HN 0.318 nan 8.270 nan 0.000 0.416 209 S N 0.399 115.801 115.700 -0.497 0.000 2.365 209 S HA -0.217 4.251 4.470 -0.004 0.000 0.225 209 S C 1.866 176.290 174.600 -0.293 0.000 1.039 209 S CA 1.763 59.571 58.200 -0.655 0.000 1.033 209 S CB -0.070 62.864 63.200 -0.444 0.000 0.887 209 S HN 0.188 nan 8.310 nan 0.000 0.447 210 K N -0.239 120.021 120.400 -0.233 0.000 2.103 210 K HA -0.025 4.293 4.320 -0.004 0.000 0.204 210 K C 1.868 178.345 176.600 -0.205 0.000 1.052 210 K CA 1.324 57.500 56.287 -0.186 0.000 0.945 210 K CB -0.613 31.808 32.500 -0.131 0.000 0.722 210 K HN 0.554 nan 8.250 nan 0.000 0.443 211 Y N 0.326 120.447 120.300 -0.300 0.000 2.220 211 Y HA -0.001 4.547 4.550 -0.004 0.000 0.291 211 Y C 1.275 177.010 175.900 -0.274 0.000 1.129 211 Y CA 1.471 59.450 58.100 -0.202 0.000 1.161 211 Y CB 0.117 38.567 38.460 -0.016 0.000 0.997 211 Y HN -0.029 nan 8.280 nan 0.000 0.522 212 L N 0.195 121.323 121.223 -0.159 0.000 2.610 212 L HA -0.087 4.251 4.340 -0.004 0.000 0.232 212 L C 2.222 178.668 176.870 -0.707 0.000 1.149 212 L CA 0.432 55.168 54.840 -0.174 0.000 0.872 212 L CB -0.309 41.888 42.059 0.229 0.000 0.992 212 L HN 0.376 nan 8.230 nan 0.000 0.447 213 M N 0.259 119.284 119.600 -0.959 0.000 2.557 213 M HA -0.156 4.321 4.480 -0.004 0.000 0.259 213 M C 2.281 178.075 176.300 -0.842 0.000 1.086 213 M CA 1.051 55.488 55.300 -1.439 0.000 1.096 213 M CB 0.066 32.177 32.600 -0.814 0.000 1.424 213 M HN 0.389 nan 8.290 nan 0.000 0.488 214 M N -1.371 117.766 119.600 -0.772 0.000 2.213 214 M HA -0.191 4.287 4.480 -0.004 0.000 0.263 214 M C 0.688 176.632 176.300 -0.593 0.000 1.062 214 M CA 1.781 56.646 55.300 -0.726 0.000 1.105 214 M CB -1.254 30.758 32.600 -0.980 0.000 1.385 214 M HN 0.171 nan 8.290 nan 0.000 0.417 215 Y N 1.412 121.484 120.300 -0.380 0.000 2.488 215 Y HA 0.086 4.633 4.550 -0.004 0.000 0.319 215 Y C 1.934 177.777 175.900 -0.095 0.000 1.212 215 Y CA -0.000 57.986 58.100 -0.190 0.000 1.273 215 Y CB -1.156 37.265 38.460 -0.065 0.000 1.074 215 Y HN 0.491 nan 8.280 nan 0.000 0.503 216 N N 1.240 119.912 118.700 -0.046 0.000 2.018 216 N HA -0.243 4.495 4.740 -0.004 0.000 0.196 216 N C 1.353 176.869 175.510 0.010 0.000 1.043 216 N CA 1.686 54.736 53.050 0.000 0.000 0.856 216 N CB -0.086 38.322 38.487 -0.132 0.000 1.042 216 N HN 0.482 nan 8.380 nan 0.000 0.423 217 D N -0.345 120.027 120.400 -0.047 0.000 2.384 217 D HA -0.143 4.495 4.640 -0.004 0.000 0.222 217 D C 0.373 176.654 176.300 -0.032 0.000 0.976 217 D CA 0.487 54.456 54.000 -0.051 0.000 0.915 217 D CB -0.529 40.211 40.800 -0.101 0.000 0.896 217 D HN 0.251 nan 8.370 nan 0.000 0.523 218 N N -0.814 117.876 118.700 -0.016 0.000 2.741 218 N HA -0.205 4.532 4.740 -0.004 0.000 0.251 218 N C -0.683 174.798 175.510 -0.050 0.000 1.112 218 N CA 0.647 53.675 53.050 -0.037 0.000 0.750 218 N CB -0.796 37.655 38.487 -0.060 0.000 1.119 218 N HN 0.145 nan 8.380 nan 0.000 0.561 219 K N 0.747 121.101 120.400 -0.075 0.000 2.561 219 K HA 0.035 4.352 4.320 -0.004 0.000 0.280 219 K C 0.144 176.689 176.600 -0.091 0.000 0.975 219 K CA 1.121 57.328 56.287 -0.134 0.000 1.024 219 K CB -0.138 32.192 32.500 -0.284 0.000 0.883 219 K HN 0.444 nan 8.250 nan 0.000 0.496 220 T N -0.759 113.754 114.554 -0.069 0.000 2.906 220 T HA 0.701 5.048 4.350 -0.004 0.000 0.295 220 T C -0.187 174.515 174.700 0.004 0.000 1.075 220 T CA -0.940 61.140 62.100 -0.032 0.000 1.005 220 T CB 1.559 70.415 68.868 -0.020 0.000 1.136 220 T HN 0.303 nan 8.240 nan 0.000 0.498 221 V N -1.551 118.381 119.914 0.030 0.000 2.962 221 V HA 0.717 4.834 4.120 -0.004 0.000 0.313 221 V C -0.919 175.204 176.094 0.049 0.000 1.099 221 V CA -1.182 61.161 62.300 0.073 0.000 0.971 221 V CB 1.745 33.646 31.823 0.130 0.000 1.028 221 V HN 1.015 nan 8.190 nan 0.000 0.430 222 D N 2.533 122.964 120.400 0.052 0.000 2.346 222 D HA 0.197 4.834 4.640 -0.004 0.000 0.260 222 D C 1.516 177.846 176.300 0.050 0.000 1.252 222 D CA 0.873 54.899 54.000 0.042 0.000 0.895 222 D CB 1.582 42.405 40.800 0.039 0.000 1.097 222 D HN 0.910 nan 8.370 nan 0.000 0.489 223 S N 4.533 120.267 115.700 0.057 0.000 2.368 223 S HA -0.377 4.091 4.470 -0.004 0.000 0.226 223 S C 1.687 176.313 174.600 0.043 0.000 1.044 223 S CA 1.692 59.931 58.200 0.066 0.000 1.062 223 S CB -0.568 62.695 63.200 0.104 0.000 0.931 223 S HN 0.720 nan 8.310 nan 0.000 0.440 224 K N 1.425 121.853 120.400 0.047 0.000 2.147 224 K HA -0.031 4.287 4.320 -0.004 0.000 0.205 224 K C 2.305 178.902 176.600 -0.005 0.000 1.049 224 K CA 1.607 57.897 56.287 0.005 0.000 0.936 224 K CB -0.534 31.970 32.500 0.005 0.000 0.722 224 K HN 0.596 nan 8.250 nan 0.000 0.446 225 S N 0.455 116.161 115.700 0.009 0.000 2.517 225 S HA 0.085 4.552 4.470 -0.004 0.000 0.214 225 S C 0.737 175.336 174.600 -0.002 0.000 0.991 225 S CA -0.582 57.618 58.200 0.001 0.000 0.906 225 S CB 0.152 63.359 63.200 0.012 0.000 0.789 225 S HN 0.151 nan 8.310 nan 0.000 0.513 226 V N 2.262 122.181 119.914 0.009 0.000 2.881 226 V HA 0.450 4.567 4.120 -0.004 0.000 0.303 226 V C -0.374 175.704 176.094 -0.027 0.000 1.070 226 V CA -0.294 62.017 62.300 0.017 0.000 1.074 226 V CB 1.328 33.196 31.823 0.075 0.000 1.012 226 V HN 0.299 nan 8.190 nan 0.000 0.482 227 K N 5.701 126.071 120.400 -0.050 0.000 2.323 227 K HA 0.485 4.802 4.320 -0.004 0.000 0.259 227 K C -1.199 175.286 176.600 -0.191 0.000 0.947 227 K CA -0.566 55.656 56.287 -0.109 0.000 0.819 227 K CB 1.458 33.903 32.500 -0.091 0.000 1.109 227 K HN 0.526 nan 8.250 nan 0.000 0.429 228 I N 3.019 123.423 120.570 -0.277 0.000 2.441 228 I HA 0.429 4.597 4.170 -0.004 0.000 0.295 228 I C 0.029 175.924 176.117 -0.371 0.000 0.994 228 I CA -0.680 60.349 61.300 -0.452 0.000 1.144 228 I CB 1.417 39.097 38.000 -0.533 0.000 1.314 228 I HN 0.533 nan 8.210 nan 0.000 0.445 229 E N 3.978 123.946 120.200 -0.388 0.000 2.393 229 E HA 0.701 5.049 4.350 -0.004 0.000 0.273 229 E C -1.446 174.861 176.600 -0.488 0.000 0.918 229 E CA -0.850 55.335 56.400 -0.359 0.000 0.773 229 E CB 3.214 32.724 29.700 -0.317 0.000 1.275 229 E HN 0.258 nan 8.360 nan 0.000 0.451 230 V N 2.124 121.724 119.914 -0.524 0.000 2.487 230 V HA 0.264 4.382 4.120 -0.004 0.000 0.298 230 V C -0.948 174.731 176.094 -0.691 0.000 1.028 230 V CA -0.812 61.184 62.300 -0.505 0.000 0.860 230 V CB 1.393 33.050 31.823 -0.277 0.000 0.991 230 V HN 0.646 nan 8.190 nan 0.000 0.427 231 H N 5.998 124.717 119.070 -0.585 0.000 2.718 231 H HA 0.566 5.119 4.556 -0.004 0.000 0.295 231 H C -0.649 174.427 175.328 -0.420 0.000 1.051 231 H CA -0.165 55.507 56.048 -0.628 0.000 1.260 231 H CB 1.464 30.570 29.762 -1.093 0.000 1.403 231 H HN 0.441 nan 8.280 nan 0.000 0.488 232 L N 1.991 123.118 121.223 -0.160 0.000 2.304 232 L HA 0.597 4.935 4.340 -0.004 0.000 0.268 232 L C 0.326 177.198 176.870 0.002 0.000 1.010 232 L CA -0.912 53.835 54.840 -0.155 0.000 0.813 232 L CB 2.174 43.965 42.059 -0.446 0.000 1.315 232 L HN 0.526 nan 8.230 nan 0.000 0.445 233 T N -2.799 111.811 114.554 0.094 0.000 3.172 233 T HA 0.369 4.717 4.350 -0.004 0.000 0.320 233 T C -0.444 174.394 174.700 0.230 0.000 1.085 233 T CA -0.761 61.426 62.100 0.146 0.000 1.052 233 T CB 1.465 70.401 68.868 0.113 0.000 1.107 233 T HN 0.714 nan 8.240 nan 0.000 0.458 234 T N 1.106 115.784 114.554 0.206 0.000 2.899 234 T HA 0.568 4.915 4.350 -0.004 0.000 0.284 234 T C 0.511 175.266 174.700 0.092 0.000 1.004 234 T CA -0.584 61.604 62.100 0.147 0.000 1.043 234 T CB 1.238 70.167 68.868 0.101 0.000 1.013 234 T HN 0.638 nan 8.240 nan 0.000 0.518 235 K N 1.944 122.381 120.400 0.061 0.000 2.494 235 K HA 0.200 4.517 4.320 -0.004 0.000 0.201 235 K C 1.653 178.270 176.600 0.030 0.000 1.338 235 K CA 0.138 56.454 56.287 0.048 0.000 0.935 235 K CB -0.286 32.246 32.500 0.053 0.000 1.514 235 K HN 0.570 nan 8.250 nan 0.000 0.490 236 N N 0.334 119.046 118.700 0.020 0.000 2.531 236 N HA 0.058 4.796 4.740 -0.004 0.000 0.223 236 N C 0.899 176.411 175.510 0.004 0.000 1.023 236 N CA 0.745 53.803 53.050 0.014 0.000 1.124 236 N CB -0.297 38.200 38.487 0.017 0.000 1.427 236 N HN 0.151 nan 8.380 nan 0.000 0.558 237 G N 0.000 108.797 108.800 -0.005 0.000 5.446 237 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 237 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 237 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925