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 1nbh_1_D DATA FIRST_RESID 1 DATA SEQUENCE VDSVYRTRSL GVAAEGIPDQ YADGEAARVW QLYIGDTRSR TAEYKAWLLG DATA SEQUENCE LLRQHGCHRV LDVACGTGVD SIMLVEEGFS VTSVDASDKM LKYALKERWN DATA SEQUENCE RRKEPAFDKW VIEEANWLTL DKDVPAGDGF DAVICLGNSF AHLPDSKGDQ DATA SEQUENCE SEHRLALKNI ASMVRPGGLL VIDHRNYDYI LSTGCAPPGK NIYYKSDLTK DATA SEQUENCE DITTSVLTVN NKAHMVTLDY TVQVPGAGRD GAPGFSKFRL SYYPHCLASF DATA SEQUENCE TELVQEAFGG RCQHSVLGDF KPYRPGQAYV PCYFIHVLKK TG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.120 176.094 0.043 0.000 1.182 1 V CA 0.000 62.347 62.300 0.078 0.000 1.235 1 V CB 0.000 31.925 31.823 0.170 0.000 1.184 2 D N 2.626 123.043 120.400 0.028 0.000 2.329 2 D HA 0.566 5.206 4.640 -0.000 0.000 0.246 2 D C 0.494 176.781 176.300 -0.023 0.000 1.111 2 D CA 0.786 54.786 54.000 -0.000 0.000 0.941 2 D CB 1.939 42.740 40.800 0.002 0.000 1.169 2 D HN 1.623 nan 8.370 nan 0.000 0.441 3 S N -0.318 115.353 115.700 -0.048 0.000 3.381 3 S HA -0.237 4.233 4.470 -0.000 0.000 0.636 3 S C -0.496 174.003 174.600 -0.167 0.000 2.614 3 S CA 0.069 58.222 58.200 -0.078 0.000 2.810 3 S CB -1.263 61.910 63.200 -0.046 0.000 0.331 3 S HN 1.269 nan 8.310 nan 0.000 1.788 4 V N 1.904 121.698 119.914 -0.201 0.000 2.680 4 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 4 V C -0.769 175.153 176.094 -0.287 0.000 1.052 4 V CA -0.779 61.283 62.300 -0.396 0.000 0.908 4 V CB 1.510 33.160 31.823 -0.289 0.000 1.001 4 V HN 1.173 nan 8.190 nan 0.000 0.431 5 Y N 6.080 126.379 120.300 -0.002 0.000 2.404 5 Y HA 0.604 5.154 4.550 -0.000 0.000 0.344 5 Y C 1.078 176.977 175.900 -0.002 0.000 0.995 5 Y CA -0.850 57.249 58.100 -0.002 0.000 1.201 5 Y CB 0.306 38.764 38.460 -0.003 0.000 1.151 5 Y HN 0.709 nan 8.280 nan 0.000 0.517 6 R N 0.224 120.797 120.500 0.121 0.000 2.257 6 R HA 0.184 4.524 4.340 -0.000 0.000 0.195 6 R C -0.336 176.007 176.300 0.071 0.000 0.921 6 R CA 0.496 56.642 56.100 0.078 0.000 1.069 6 R CB 0.129 30.447 30.300 0.031 0.000 1.115 6 R HN 0.570 nan 8.270 nan 0.000 0.571 7 T N -0.546 114.048 114.554 0.067 0.000 3.150 7 T HA 0.491 4.841 4.350 -0.000 0.000 0.383 7 T C 0.108 174.834 174.700 0.044 0.000 1.313 7 T CA -0.974 61.153 62.100 0.045 0.000 1.235 7 T CB 1.813 70.699 68.868 0.029 0.000 1.088 7 T HN 0.071 nan 8.240 nan 0.000 0.556 8 R N 1.879 122.401 120.500 0.037 0.000 2.036 8 R HA 0.348 4.688 4.340 -0.000 0.000 0.216 8 R C 0.737 177.039 176.300 0.003 0.000 1.241 8 R CA 0.410 56.520 56.100 0.015 0.000 0.964 8 R CB -0.567 29.725 30.300 -0.014 0.000 0.828 8 R HN 0.674 nan 8.270 nan 0.000 0.468 9 S N -0.137 115.561 115.700 -0.003 0.000 3.307 9 S HA -0.226 4.244 4.470 -0.000 0.000 0.634 9 S C -0.493 174.101 174.600 -0.009 0.000 2.711 9 S CA 0.366 58.563 58.200 -0.005 0.000 2.940 9 S CB -0.519 62.682 63.200 0.000 0.000 0.331 9 S HN 0.361 nan 8.310 nan 0.000 1.766 10 L N 0.454 121.672 121.223 -0.008 0.000 2.676 10 L HA 0.532 4.872 4.340 -0.000 0.000 0.262 10 L C 0.991 177.857 176.870 -0.007 0.000 0.965 10 L CA 0.167 55.001 54.840 -0.009 0.000 0.920 10 L CB 1.354 43.405 42.059 -0.013 0.000 1.260 10 L HN 0.919 nan 8.230 nan 0.000 0.422 11 G N 2.214 111.011 108.800 -0.005 0.000 2.511 11 G HA2 0.127 4.087 3.960 -0.000 0.000 0.217 11 G HA3 0.127 4.087 3.960 -0.000 0.000 0.217 11 G C 0.321 175.218 174.900 -0.005 0.000 1.133 11 G CA 0.454 45.551 45.100 -0.004 0.000 0.792 11 G HN 0.257 nan 8.290 nan 0.000 0.539 12 V N 0.379 120.289 119.914 -0.007 0.000 2.487 12 V HA 0.727 4.847 4.120 -0.000 0.000 0.298 12 V C -0.391 175.698 176.094 -0.008 0.000 1.028 12 V CA -0.824 61.472 62.300 -0.007 0.000 0.860 12 V CB 1.589 33.408 31.823 -0.007 0.000 0.991 12 V HN 0.258 nan 8.190 nan 0.000 0.427 13 A N 3.131 125.946 122.820 -0.008 0.000 2.709 13 A HA 0.817 5.137 4.320 -0.000 0.000 0.332 13 A C 0.665 178.244 177.584 -0.009 0.000 1.241 13 A CA 0.294 52.325 52.037 -0.010 0.000 0.782 13 A CB 1.061 20.055 19.000 -0.010 0.000 1.109 13 A HN 1.101 nan 8.150 nan 0.000 0.472 14 A N 1.528 124.343 122.820 -0.009 0.000 1.859 14 A HA 0.311 4.631 4.320 -0.000 0.000 0.212 14 A C 0.913 178.492 177.584 -0.009 0.000 1.238 14 A CA 0.544 52.577 52.037 -0.008 0.000 0.613 14 A CB -0.266 18.731 19.000 -0.006 0.000 0.904 14 A HN 0.608 nan 8.150 nan 0.000 0.457 15 E N -0.301 119.894 120.200 -0.009 0.000 2.349 15 E HA 0.486 4.836 4.350 -0.000 0.000 0.262 15 E C -0.303 176.289 176.600 -0.014 0.000 1.088 15 E CA -0.007 56.387 56.400 -0.010 0.000 0.899 15 E CB 0.742 30.437 29.700 -0.007 0.000 1.044 15 E HN 0.508 nan 8.360 nan 0.000 0.420 16 G N 1.196 109.986 108.800 -0.017 0.000 1.985 16 G HA2 0.381 4.341 3.960 -0.000 0.000 0.303 16 G HA3 0.381 4.341 3.960 -0.000 0.000 0.303 16 G C -0.459 174.425 174.900 -0.026 0.000 1.730 16 G CA -0.919 44.169 45.100 -0.021 0.000 1.057 16 G HN 0.508 nan 8.290 nan 0.000 0.515 17 I N 1.183 121.734 120.570 -0.031 0.000 7.772 17 I HA -0.154 4.016 4.170 -0.000 0.000 0.126 17 I C -2.046 174.046 176.117 -0.042 0.000 1.801 17 I CA 0.007 61.282 61.300 -0.041 0.000 2.133 17 I CB -0.654 37.319 38.000 -0.044 0.000 3.629 17 I HN 0.403 nan 8.210 nan 0.000 0.198 18 P HA 0.246 nan 4.420 nan 0.000 0.253 18 P C -0.636 176.638 177.300 -0.045 0.000 1.667 18 P CA -0.121 62.958 63.100 -0.036 0.000 1.118 18 P CB 0.963 32.648 31.700 -0.025 0.000 1.595 19 D N 2.280 122.651 120.400 -0.048 0.000 2.359 19 D HA 0.005 4.645 4.640 -0.000 0.000 0.250 19 D C 1.228 177.512 176.300 -0.027 0.000 1.264 19 D CA 0.125 54.100 54.000 -0.042 0.000 0.911 19 D CB 0.737 41.509 40.800 -0.047 0.000 1.056 19 D HN 0.223 nan 8.370 nan 0.000 0.499 20 Q N 2.524 122.302 119.800 -0.037 0.000 2.368 20 Q HA -0.190 4.150 4.340 -0.000 0.000 0.210 20 Q C 0.358 176.187 176.000 -0.286 0.000 0.982 20 Q CA 1.039 56.749 55.803 -0.155 0.000 0.884 20 Q CB 0.045 28.650 28.738 -0.221 0.000 0.933 20 Q HN 0.694 nan 8.270 nan 0.000 0.460 21 Y N -1.451 118.755 120.300 -0.157 0.000 2.485 21 Y HA 0.309 4.859 4.550 -0.000 0.000 0.260 21 Y C 1.766 177.595 175.900 -0.119 0.000 1.173 21 Y CA -0.044 57.956 58.100 -0.166 0.000 1.252 21 Y CB -0.020 38.289 38.460 -0.251 0.000 1.123 21 Y HN 0.058 nan 8.280 nan 0.000 0.524 22 A N 0.717 123.548 122.820 0.018 0.000 1.933 22 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 22 A C 2.188 179.770 177.584 -0.004 0.000 1.175 22 A CA 2.029 54.064 52.037 -0.003 0.000 0.628 22 A CB -0.579 18.409 19.000 -0.019 0.000 0.814 22 A HN 0.549 nan 8.150 nan 0.000 0.444 23 D N -1.174 119.218 120.400 -0.013 0.000 2.182 23 D HA -0.004 4.636 4.640 -0.000 0.000 0.201 23 D C 1.452 177.756 176.300 0.007 0.000 0.986 23 D CA 2.002 55.999 54.000 -0.004 0.000 0.847 23 D CB -0.688 40.109 40.800 -0.005 0.000 0.942 23 D HN 0.944 nan 8.370 nan 0.000 0.467 24 G N 0.654 109.459 108.800 0.008 0.000 2.217 24 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.246 24 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.246 24 G C 1.073 175.982 174.900 0.014 0.000 0.990 24 G CA 0.489 45.608 45.100 0.031 0.000 0.627 24 G HN 0.379 nan 8.290 nan 0.000 0.522 25 E N 0.600 120.791 120.200 -0.016 0.000 2.072 25 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 25 E C 2.888 179.366 176.600 -0.204 0.000 0.985 25 E CA 1.573 57.954 56.400 -0.032 0.000 0.801 25 E CB -0.487 29.238 29.700 0.042 0.000 0.750 25 E HN 0.837 nan 8.360 nan 0.000 0.452 26 A N 1.180 123.771 122.820 -0.382 0.000 1.933 26 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 26 A C 2.388 179.830 177.584 -0.236 0.000 1.175 26 A CA 2.078 53.653 52.037 -0.770 0.000 0.628 26 A CB -0.536 18.071 19.000 -0.654 0.000 0.814 26 A HN 0.290 nan 8.150 nan 0.000 0.444 27 A N -0.307 122.455 122.820 -0.097 0.000 1.855 27 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 27 A C 2.220 179.687 177.584 -0.195 0.000 1.191 27 A CA 1.704 53.691 52.037 -0.083 0.000 0.613 27 A CB -0.580 18.461 19.000 0.068 0.000 0.829 27 A HN 0.537 nan 8.150 nan 0.000 0.442 28 R N -0.151 120.307 120.500 -0.070 0.000 2.133 28 R HA -0.167 4.173 4.340 -0.000 0.000 0.247 28 R C 1.310 177.572 176.300 -0.064 0.000 1.151 28 R CA 2.194 58.275 56.100 -0.033 0.000 0.971 28 R CB -0.284 30.051 30.300 0.058 0.000 0.866 28 R HN 0.572 nan 8.270 nan 0.000 0.447 29 V N -3.963 115.930 119.914 -0.035 0.000 3.276 29 V HA 0.102 4.222 4.120 -0.000 0.000 0.319 29 V C 1.560 177.712 176.094 0.097 0.000 1.427 29 V CA -0.629 61.691 62.300 0.034 0.000 1.102 29 V CB -0.495 31.382 31.823 0.089 0.000 1.020 29 V HN 0.345 nan 8.190 nan 0.000 0.456 30 W N 2.438 123.660 121.300 -0.131 0.000 2.318 30 W HA -0.241 4.419 4.660 -0.000 0.000 0.313 30 W C 2.515 179.096 176.519 0.103 0.000 1.221 30 W CA 2.759 60.112 57.345 0.014 0.000 1.266 30 W CB 0.020 29.458 29.460 -0.037 0.000 1.150 30 W HN 0.561 nan 8.180 nan 0.000 0.496 31 Q N -0.293 119.579 119.800 0.119 0.000 2.112 31 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 31 Q C 1.997 178.018 176.000 0.034 0.000 0.987 31 Q CA 1.367 57.207 55.803 0.061 0.000 0.858 31 Q CB -1.394 27.373 28.738 0.048 0.000 0.905 31 Q HN 0.274 nan 8.270 nan 0.000 0.420 32 L N -0.118 121.140 121.223 0.058 0.000 2.141 32 L HA -0.086 4.253 4.340 -0.000 0.000 0.209 32 L C 2.354 179.292 176.870 0.112 0.000 1.094 32 L CA 1.457 56.346 54.840 0.082 0.000 0.763 32 L CB -1.354 40.769 42.059 0.105 0.000 0.908 32 L HN 0.286 nan 8.230 nan 0.000 0.437 33 Y N -0.510 119.728 120.300 -0.103 0.000 2.184 33 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 33 Y C 2.534 178.369 175.900 -0.109 0.000 1.129 33 Y CA 1.187 59.180 58.100 -0.179 0.000 1.144 33 Y CB 0.161 38.303 38.460 -0.530 0.000 0.995 33 Y HN 0.055 nan 8.280 nan 0.000 0.513 34 I N -0.151 120.267 120.570 -0.253 0.000 2.252 34 I HA -0.138 4.032 4.170 -0.000 0.000 0.245 34 I C 1.747 177.810 176.117 -0.090 0.000 1.102 34 I CA 1.303 62.489 61.300 -0.191 0.000 1.385 34 I CB -0.789 37.138 38.000 -0.122 0.000 1.064 34 I HN 0.585 nan 8.210 nan 0.000 0.414 35 G N 0.612 109.391 108.800 -0.034 0.000 2.603 35 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.245 35 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.245 35 G C -0.277 174.623 174.900 0.000 0.000 1.195 35 G CA 0.066 45.164 45.100 -0.003 0.000 0.953 35 G HN 0.287 nan 8.290 nan 0.000 0.566 36 D N 1.355 121.753 120.400 -0.004 0.000 2.422 36 D HA 0.469 5.109 4.640 -0.000 0.000 0.227 36 D C 1.921 178.214 176.300 -0.011 0.000 1.190 36 D CA 1.046 55.044 54.000 -0.004 0.000 0.905 36 D CB 0.754 41.548 40.800 -0.009 0.000 1.034 36 D HN 0.657 nan 8.370 nan 0.000 0.507 37 T N 3.117 117.673 114.554 0.004 0.000 2.778 37 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 37 T C 1.763 176.452 174.700 -0.018 0.000 1.050 37 T CA 1.457 63.562 62.100 0.008 0.000 1.137 37 T CB 0.118 69.011 68.868 0.042 0.000 0.860 37 T HN 0.320 nan 8.240 nan 0.000 0.468 38 R N 0.617 121.103 120.500 -0.022 0.000 2.066 38 R HA 0.068 4.408 4.340 -0.000 0.000 0.232 38 R C 3.066 179.323 176.300 -0.071 0.000 1.131 38 R CA 1.507 57.580 56.100 -0.044 0.000 0.955 38 R CB -0.795 29.487 30.300 -0.030 0.000 0.851 38 R HN 0.470 nan 8.270 nan 0.000 0.432 39 S N 0.550 116.217 115.700 -0.055 0.000 2.368 39 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 39 S C 2.051 176.599 174.600 -0.086 0.000 1.030 39 S CA 1.409 59.571 58.200 -0.063 0.000 0.999 39 S CB -0.115 63.061 63.200 -0.040 0.000 0.844 39 S HN 0.317 nan 8.310 nan 0.000 0.459 40 R N -0.167 120.290 120.500 -0.072 0.000 2.070 40 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 40 R C 2.369 178.568 176.300 -0.169 0.000 1.138 40 R CA 2.020 58.083 56.100 -0.061 0.000 0.936 40 R CB -1.328 28.962 30.300 -0.015 0.000 0.839 40 R HN 0.418 nan 8.270 nan 0.000 0.429 41 T N 0.520 114.949 114.554 -0.209 0.000 2.897 41 T HA -0.112 4.238 4.350 -0.000 0.000 0.271 41 T C 1.641 176.008 174.700 -0.555 0.000 1.084 41 T CA 1.151 62.981 62.100 -0.449 0.000 1.123 41 T CB -0.287 68.451 68.868 -0.217 0.000 0.865 41 T HN 0.526 nan 8.240 nan 0.000 0.496 42 A N 1.467 124.091 122.820 -0.327 0.000 1.873 42 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 42 A C 1.160 178.543 177.584 -0.335 0.000 1.193 42 A CA 1.219 53.100 52.037 -0.260 0.000 0.629 42 A CB -0.365 18.539 19.000 -0.160 0.000 0.826 42 A HN 0.653 nan 8.150 nan 0.000 0.447 43 E N -1.262 118.718 120.200 -0.366 0.000 2.392 43 E HA 0.225 4.575 4.350 -0.000 0.000 0.259 43 E C 0.431 176.633 176.600 -0.664 0.000 1.108 43 E CA 0.048 56.255 56.400 -0.322 0.000 0.916 43 E CB -0.016 29.600 29.700 -0.139 0.000 0.989 43 E HN 0.873 nan 8.360 nan 0.000 0.432 44 Y N -0.563 119.491 120.300 -0.410 0.000 4.860 44 Y HA -0.399 4.150 4.550 -0.000 0.000 0.229 44 Y C 1.226 176.935 175.900 -0.318 0.000 0.996 44 Y CA 1.817 59.505 58.100 -0.687 0.000 1.957 44 Y CB -1.823 35.441 38.460 -1.993 0.000 1.564 44 Y HN 0.650 nan 8.280 nan 0.000 0.553 45 K N 1.291 121.403 120.400 -0.480 0.000 2.031 45 K HA 0.097 4.417 4.320 -0.000 0.000 0.205 45 K C 2.408 178.960 176.600 -0.080 0.000 1.049 45 K CA 1.393 57.507 56.287 -0.287 0.000 0.939 45 K CB -0.455 31.865 32.500 -0.300 0.000 0.717 45 K HN 0.510 nan 8.250 nan 0.000 0.438 46 A N 0.855 123.639 122.820 -0.060 0.000 1.883 46 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 46 A C 2.012 179.637 177.584 0.069 0.000 1.186 46 A CA 1.592 53.631 52.037 0.004 0.000 0.624 46 A CB -1.237 17.768 19.000 0.008 0.000 0.822 46 A HN 0.757 nan 8.150 nan 0.000 0.444 47 W N 0.234 121.498 121.300 -0.060 0.000 2.354 47 W HA -0.146 4.514 4.660 -0.000 0.000 0.315 47 W C 1.766 178.303 176.519 0.030 0.000 1.206 47 W CA 1.808 59.156 57.345 0.004 0.000 1.290 47 W CB -0.394 29.092 29.460 0.042 0.000 1.152 47 W HN 0.286 nan 8.180 nan 0.000 0.489 48 L N 0.570 121.910 121.223 0.194 0.000 1.989 48 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 48 L C 2.286 179.039 176.870 -0.194 0.000 1.071 48 L CA 1.904 56.716 54.840 -0.046 0.000 0.749 48 L CB -1.488 40.699 42.059 0.213 0.000 0.890 48 L HN 0.042 nan 8.230 nan 0.000 0.431 49 L N -0.112 121.066 121.223 -0.076 0.000 2.017 49 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 49 L C 2.599 179.451 176.870 -0.029 0.000 1.073 49 L CA 1.998 56.833 54.840 -0.007 0.000 0.745 49 L CB -2.148 39.942 42.059 0.051 0.000 0.894 49 L HN 0.415 nan 8.230 nan 0.000 0.432 50 G N -0.634 108.111 108.800 -0.091 0.000 2.446 50 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 50 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 50 G C 1.674 176.477 174.900 -0.162 0.000 1.168 50 G CA 1.011 46.048 45.100 -0.105 0.000 0.771 50 G HN 0.364 nan 8.290 nan 0.000 0.551 51 L N 0.640 121.646 121.223 -0.363 0.000 2.017 51 L HA 0.036 4.376 4.340 -0.000 0.000 0.208 51 L C 2.726 179.523 176.870 -0.123 0.000 1.073 51 L CA 1.455 56.082 54.840 -0.356 0.000 0.745 51 L CB -0.606 40.948 42.059 -0.841 0.000 0.894 51 L HN 0.234 nan 8.230 nan 0.000 0.432 52 L N -0.781 120.352 121.223 -0.150 0.000 2.012 52 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 52 L C 2.818 179.737 176.870 0.081 0.000 1.073 52 L CA 1.742 56.562 54.840 -0.034 0.000 0.748 52 L CB -0.565 41.449 42.059 -0.075 0.000 0.891 52 L HN 0.271 nan 8.230 nan 0.000 0.431 53 R N -0.604 119.952 120.500 0.092 0.000 2.073 53 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 53 R C 2.333 178.634 176.300 0.002 0.000 1.134 53 R CA 1.100 57.232 56.100 0.053 0.000 0.952 53 R CB -0.401 29.922 30.300 0.038 0.000 0.850 53 R HN 0.359 nan 8.270 nan 0.000 0.433 54 Q N 0.314 120.105 119.800 -0.015 0.000 2.197 54 Q HA -0.201 4.139 4.340 -0.000 0.000 0.207 54 Q C 0.476 176.356 176.000 -0.201 0.000 0.984 54 Q CA 1.647 57.391 55.803 -0.098 0.000 0.869 54 Q CB 0.066 28.737 28.738 -0.111 0.000 0.906 54 Q HN 0.550 nan 8.270 nan 0.000 0.426 55 H N -1.832 117.196 119.070 -0.069 0.000 2.487 55 H HA 0.277 4.833 4.556 -0.000 0.000 0.290 55 H C 0.363 175.648 175.328 -0.072 0.000 1.081 55 H CA 0.456 56.467 56.048 -0.061 0.000 1.116 55 H CB 0.549 30.272 29.762 -0.065 0.000 1.560 55 H HN 0.352 nan 8.280 nan 0.000 0.548 56 G N 1.060 109.849 108.800 -0.018 0.000 2.386 56 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.295 56 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.295 56 G C -0.183 174.497 174.900 -0.367 0.000 0.979 56 G CA 0.314 45.344 45.100 -0.117 0.000 1.193 56 G HN 0.462 nan 8.290 nan 0.000 0.508 57 C N 1.074 120.181 119.300 -0.321 0.000 2.319 57 C HA 0.710 5.170 4.460 -0.000 0.000 0.335 57 C C 1.201 175.993 174.990 -0.330 0.000 1.274 57 C CA -0.675 58.186 59.018 -0.262 0.000 1.806 57 C CB 0.716 28.458 27.740 0.003 0.000 2.329 57 C HN 0.683 nan 8.230 nan 0.000 0.524 58 H N 0.264 119.468 119.070 0.224 0.000 3.067 58 H HA 0.202 4.758 4.556 -0.000 0.000 0.241 58 H C 0.482 175.973 175.328 0.271 0.000 0.961 58 H CA -0.065 56.108 56.048 0.207 0.000 1.123 58 H CB 0.326 30.125 29.762 0.062 0.000 1.448 58 H HN 0.481 nan 8.280 nan 0.000 0.457 59 R N 2.121 122.817 120.500 0.327 0.000 2.198 59 R HA 0.450 4.790 4.340 -0.000 0.000 0.339 59 R C -1.060 175.450 176.300 0.349 0.000 1.020 59 R CA -0.296 56.007 56.100 0.339 0.000 0.864 59 R CB 1.391 31.867 30.300 0.293 0.000 1.105 59 R HN -0.112 nan 8.270 nan 0.000 0.463 60 V N 5.566 125.640 119.914 0.266 0.000 2.487 60 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 60 V C -0.719 175.320 176.094 -0.092 0.000 1.028 60 V CA -0.942 61.403 62.300 0.075 0.000 0.860 60 V CB 1.851 33.639 31.823 -0.059 0.000 0.991 60 V HN 0.511 nan 8.190 nan 0.000 0.427 61 L N 4.031 125.029 121.223 -0.375 0.000 2.287 61 L HA 0.681 5.021 4.340 -0.000 0.000 0.287 61 L C -0.585 176.125 176.870 -0.268 0.000 1.022 61 L CA 0.121 54.583 54.840 -0.631 0.000 0.814 61 L CB 1.477 42.668 42.059 -1.446 0.000 1.217 61 L HN 0.664 nan 8.230 nan 0.000 0.420 62 D N 3.492 123.817 120.400 -0.124 0.000 2.412 62 D HA 0.204 4.844 4.640 -0.000 0.000 0.224 62 D C 0.858 177.179 176.300 0.036 0.000 1.093 62 D CA -0.274 53.716 54.000 -0.017 0.000 0.850 62 D CB 1.415 42.245 40.800 0.050 0.000 1.046 62 D HN 0.419 nan 8.370 nan 0.000 0.507 63 V N 1.917 121.875 119.914 0.073 0.000 3.461 63 V HA 0.340 4.460 4.120 -0.000 0.000 0.267 63 V C 1.137 177.476 176.094 0.407 0.000 1.186 63 V CA 0.774 63.214 62.300 0.232 0.000 1.154 63 V CB -0.356 31.611 31.823 0.239 0.000 0.802 63 V HN 0.505 nan 8.190 nan 0.000 0.474 64 A N -1.140 121.840 122.820 0.266 0.000 2.749 64 A HA 0.339 4.658 4.320 -0.000 0.000 0.299 64 A C 1.506 179.160 177.584 0.117 0.000 1.105 64 A CA 0.401 52.597 52.037 0.266 0.000 0.987 64 A CB -0.590 18.586 19.000 0.293 0.000 1.180 64 A HN 0.477 nan 8.150 nan 0.000 0.528 65 C N -0.455 118.903 119.300 0.096 0.000 2.347 65 C HA -0.012 4.448 4.460 -0.000 0.000 0.270 65 C C 2.426 177.453 174.990 0.062 0.000 1.145 65 C CA 2.395 61.471 59.018 0.096 0.000 1.802 65 C CB -1.199 26.594 27.740 0.088 0.000 2.084 65 C HN 1.927 nan 8.230 nan 0.000 0.446 66 G N -0.783 107.987 108.800 -0.050 0.000 2.561 66 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.289 66 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.289 66 G C 0.906 175.780 174.900 -0.042 0.000 1.169 66 G CA 1.749 46.756 45.100 -0.154 0.000 0.980 66 G HN 1.397 nan 8.290 nan 0.000 0.550 67 T N -1.160 113.426 114.554 0.053 0.000 3.107 67 T HA 0.467 4.817 4.350 -0.000 0.000 0.249 67 T C 2.236 177.095 174.700 0.266 0.000 1.096 67 T CA 1.517 63.721 62.100 0.174 0.000 1.012 67 T CB 0.421 69.420 68.868 0.218 0.000 0.977 67 T HN 2.737 nan 8.240 nan 0.000 0.527 68 G N 0.613 109.575 108.800 0.269 0.000 2.195 68 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.224 68 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.224 68 G C 0.904 175.959 174.900 0.259 0.000 0.990 68 G CA 0.035 45.367 45.100 0.386 0.000 0.639 68 G HN 0.454 nan 8.290 nan 0.000 0.514 69 V N 1.344 121.388 119.914 0.217 0.000 2.230 69 V HA -0.346 3.774 4.120 -0.000 0.000 0.256 69 V C 2.396 178.555 176.094 0.108 0.000 1.064 69 V CA 2.896 65.293 62.300 0.162 0.000 1.050 69 V CB -0.504 31.419 31.823 0.167 0.000 0.666 69 V HN 0.505 nan 8.190 nan 0.000 0.457 70 D N -1.004 119.459 120.400 0.104 0.000 2.289 70 D HA -0.026 4.614 4.640 -0.000 0.000 0.207 70 D C 2.369 178.662 176.300 -0.011 0.000 0.966 70 D CA 1.178 55.219 54.000 0.069 0.000 0.868 70 D CB 0.139 40.993 40.800 0.091 0.000 0.943 70 D HN 0.428 nan 8.370 nan 0.000 0.514 71 S N 0.629 116.334 115.700 0.008 0.000 2.368 71 S HA -0.043 4.427 4.470 -0.000 0.000 0.224 71 S C 2.161 176.507 174.600 -0.423 0.000 1.029 71 S CA 0.325 58.467 58.200 -0.098 0.000 0.988 71 S CB 0.039 63.366 63.200 0.212 0.000 0.838 71 S HN 0.199 nan 8.310 nan 0.000 0.462 72 I N 1.445 121.802 120.570 -0.354 0.000 2.163 72 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 72 I C 2.555 178.525 176.117 -0.245 0.000 1.085 72 I CA 1.406 62.465 61.300 -0.402 0.000 1.347 72 I CB -0.308 37.690 38.000 -0.004 0.000 1.044 72 I HN 0.371 nan 8.210 nan 0.000 0.408 73 M N 0.653 120.184 119.600 -0.114 0.000 2.065 73 M HA -0.261 4.219 4.480 -0.000 0.000 0.259 73 M C 2.370 178.616 176.300 -0.089 0.000 1.069 73 M CA 2.038 57.297 55.300 -0.067 0.000 1.110 73 M CB -0.181 32.395 32.600 -0.041 0.000 1.328 73 M HN 0.214 nan 8.290 nan 0.000 0.405 74 L N -0.374 120.763 121.223 -0.143 0.000 2.127 74 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 74 L C 2.380 179.220 176.870 -0.049 0.000 1.089 74 L CA 0.914 55.683 54.840 -0.119 0.000 0.757 74 L CB -0.760 41.139 42.059 -0.267 0.000 0.899 74 L HN 0.238 nan 8.230 nan 0.000 0.434 75 V N -0.040 119.678 119.914 -0.326 0.000 2.307 75 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 75 V C 2.352 178.263 176.094 -0.305 0.000 1.045 75 V CA 1.776 63.783 62.300 -0.489 0.000 1.024 75 V CB -0.404 30.719 31.823 -1.167 0.000 0.651 75 V HN 0.468 nan 8.190 nan 0.000 0.449 76 E N -0.266 119.808 120.200 -0.210 0.000 2.160 76 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 76 E C 1.702 178.308 176.600 0.010 0.000 0.991 76 E CA 0.915 57.307 56.400 -0.013 0.000 0.810 76 E CB -0.103 29.639 29.700 0.071 0.000 0.742 76 E HN 0.498 nan 8.360 nan 0.000 0.466 77 E N -0.173 120.056 120.200 0.049 0.000 2.416 77 E HA 0.018 4.368 4.350 -0.000 0.000 0.189 77 E C 0.858 177.463 176.600 0.008 0.000 1.091 77 E CA 0.412 56.870 56.400 0.097 0.000 0.889 77 E CB 0.236 30.087 29.700 0.252 0.000 1.015 77 E HN 0.414 nan 8.360 nan 0.000 0.479 78 G N 0.844 109.623 108.800 -0.034 0.000 2.143 78 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.248 78 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.248 78 G C 0.094 174.885 174.900 -0.182 0.000 0.991 78 G CA 0.109 45.135 45.100 -0.125 0.000 0.689 78 G HN 0.231 nan 8.290 nan 0.000 0.522 79 F N 0.459 120.374 119.950 -0.058 0.000 2.370 79 F HA 0.641 5.168 4.527 -0.000 0.000 0.319 79 F C 1.192 176.977 175.800 -0.024 0.000 1.129 79 F CA -0.002 57.986 58.000 -0.020 0.000 1.109 79 F CB 1.670 40.649 39.000 -0.036 0.000 1.262 79 F HN 0.006 nan 8.300 nan 0.000 0.534 80 S N 2.176 118.024 115.700 0.247 0.000 2.543 80 S HA 0.458 4.928 4.470 -0.000 0.000 0.299 80 S C -0.897 173.826 174.600 0.206 0.000 1.125 80 S CA -0.632 57.675 58.200 0.178 0.000 1.098 80 S CB -0.313 62.993 63.200 0.177 0.000 1.063 80 S HN 0.524 nan 8.310 nan 0.000 0.493 81 V N 4.121 124.123 119.914 0.146 0.000 2.630 81 V HA 0.952 5.072 4.120 -0.000 0.000 0.305 81 V C -0.217 176.045 176.094 0.281 0.000 1.046 81 V CA -0.238 62.151 62.300 0.147 0.000 0.934 81 V CB 1.807 33.630 31.823 0.001 0.000 1.003 81 V HN 0.760 nan 8.190 nan 0.000 0.451 82 T N 2.658 117.347 114.554 0.225 0.000 2.879 82 T HA 0.708 5.058 4.350 -0.000 0.000 0.290 82 T C -0.511 174.272 174.700 0.139 0.000 0.993 82 T CA -0.269 61.964 62.100 0.222 0.000 0.975 82 T CB 1.303 70.295 68.868 0.207 0.000 0.981 82 T HN 1.114 nan 8.240 nan 0.000 0.439 83 S N 2.876 118.684 115.700 0.179 0.000 2.482 83 S HA 0.802 5.272 4.470 -0.000 0.000 0.303 83 S C 0.053 174.674 174.600 0.034 0.000 1.091 83 S CA -0.782 57.499 58.200 0.135 0.000 1.057 83 S CB 1.416 64.791 63.200 0.292 0.000 1.031 83 S HN 1.272 nan 8.310 nan 0.000 0.485 84 V N -0.960 118.973 119.914 0.032 0.000 3.074 84 V HA 0.885 5.005 4.120 -0.000 0.000 0.314 84 V C -1.038 175.059 176.094 0.004 0.000 1.117 84 V CA -0.667 61.638 62.300 0.008 0.000 1.014 84 V CB 2.081 33.921 31.823 0.027 0.000 1.057 84 V HN 0.938 nan 8.190 nan 0.000 0.438 85 D N 0.516 120.880 120.400 -0.060 0.000 2.685 85 D HA 0.510 5.150 4.640 -0.000 0.000 0.236 85 D C 0.282 176.464 176.300 -0.196 0.000 1.233 85 D CA 0.167 54.088 54.000 -0.132 0.000 0.760 85 D CB 2.517 43.233 40.800 -0.140 0.000 1.410 85 D HN 0.858 nan 8.370 nan 0.000 0.439 86 A N 1.553 124.194 122.820 -0.299 0.000 2.021 86 A HA 0.097 4.417 4.320 -0.000 0.000 0.216 86 A C 1.072 178.523 177.584 -0.221 0.000 1.163 86 A CA 0.801 52.673 52.037 -0.274 0.000 0.676 86 A CB 0.054 18.835 19.000 -0.365 0.000 0.818 86 A HN 0.289 nan 8.150 nan 0.000 0.453 87 S N 1.216 116.762 115.700 -0.257 0.000 2.416 87 S HA 0.238 4.708 4.470 -0.000 0.000 0.287 87 S C 0.680 175.184 174.600 -0.160 0.000 1.139 87 S CA -0.053 58.024 58.200 -0.205 0.000 1.058 87 S CB 0.367 63.395 63.200 -0.287 0.000 0.967 87 S HN 0.471 nan 8.310 nan 0.000 0.495 88 D N 4.889 125.219 120.400 -0.117 0.000 2.348 88 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 88 D C 1.208 177.457 176.300 -0.085 0.000 0.970 88 D CA 0.646 54.585 54.000 -0.103 0.000 0.889 88 D CB 0.093 40.837 40.800 -0.093 0.000 0.912 88 D HN 0.459 nan 8.370 nan 0.000 0.524 89 K N -0.331 120.033 120.400 -0.059 0.000 2.167 89 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 89 K C 2.025 178.680 176.600 0.092 0.000 1.052 89 K CA 0.435 56.724 56.287 0.004 0.000 0.956 89 K CB 0.065 32.585 32.500 0.033 0.000 0.735 89 K HN 0.277 nan 8.250 nan 0.000 0.451 90 M N 0.075 119.665 119.600 -0.016 0.000 2.191 90 M HA -0.070 4.410 4.480 -0.000 0.000 0.262 90 M C 2.073 178.409 176.300 0.060 0.000 1.083 90 M CA 0.751 56.044 55.300 -0.011 0.000 1.154 90 M CB -0.569 31.845 32.600 -0.309 0.000 1.344 90 M HN -0.009 nan 8.290 nan 0.000 0.431 91 L N 1.448 122.640 121.223 -0.051 0.000 2.089 91 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 91 L C 2.429 179.266 176.870 -0.054 0.000 1.079 91 L CA 1.887 56.692 54.840 -0.058 0.000 0.758 91 L CB -1.267 40.729 42.059 -0.105 0.000 0.891 91 L HN 0.351 nan 8.230 nan 0.000 0.433 92 K N -1.481 118.863 120.400 -0.093 0.000 2.173 92 K HA -0.265 4.055 4.320 -0.000 0.000 0.207 92 K C 2.037 178.474 176.600 -0.271 0.000 1.046 92 K CA 2.002 58.156 56.287 -0.222 0.000 0.929 92 K CB -0.322 31.977 32.500 -0.335 0.000 0.720 92 K HN 0.330 nan 8.250 nan 0.000 0.453 93 Y N -0.273 120.023 120.300 -0.007 0.000 2.314 93 Y HA 0.126 4.676 4.550 -0.000 0.000 0.294 93 Y C 2.442 178.390 175.900 0.079 0.000 1.119 93 Y CA 0.711 58.838 58.100 0.045 0.000 1.179 93 Y CB -0.263 38.238 38.460 0.069 0.000 1.025 93 Y HN 0.179 nan 8.280 nan 0.000 0.541 94 A N 0.166 123.106 122.820 0.200 0.000 1.902 94 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 94 A C 2.067 179.672 177.584 0.036 0.000 1.181 94 A CA 1.404 53.552 52.037 0.184 0.000 0.623 94 A CB -0.869 18.194 19.000 0.104 0.000 0.818 94 A HN 0.304 nan 8.150 nan 0.000 0.443 95 L N -0.136 121.046 121.223 -0.070 0.000 2.012 95 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 95 L C 2.338 179.237 176.870 0.048 0.000 1.073 95 L CA 2.281 57.065 54.840 -0.093 0.000 0.748 95 L CB -1.304 40.680 42.059 -0.126 0.000 0.891 95 L HN 0.451 nan 8.230 nan 0.000 0.431 96 K N -0.479 119.950 120.400 0.048 0.000 2.074 96 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 96 K C 2.063 178.788 176.600 0.207 0.000 1.048 96 K CA 1.823 58.175 56.287 0.109 0.000 0.926 96 K CB 0.047 32.581 32.500 0.056 0.000 0.713 96 K HN 0.200 nan 8.250 nan 0.000 0.444 97 E N 0.618 120.956 120.200 0.229 0.000 2.028 97 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 97 E C 1.975 178.748 176.600 0.288 0.000 0.988 97 E CA 1.456 58.011 56.400 0.258 0.000 0.799 97 E CB -0.106 29.804 29.700 0.350 0.000 0.755 97 E HN 0.182 nan 8.360 nan 0.000 0.447 98 R N -0.290 120.460 120.500 0.417 0.000 2.096 98 R HA -0.187 4.153 4.340 -0.000 0.000 0.240 98 R C 2.384 178.884 176.300 0.333 0.000 1.139 98 R CA 1.844 58.252 56.100 0.514 0.000 0.952 98 R CB -0.789 29.717 30.300 0.343 0.000 0.854 98 R HN 0.525 nan 8.270 nan 0.000 0.436 99 W N 1.587 122.942 121.300 0.092 0.000 2.358 99 W HA -0.216 4.444 4.660 -0.000 0.000 0.303 99 W C 1.169 177.707 176.519 0.032 0.000 1.208 99 W CA 1.355 58.730 57.345 0.049 0.000 1.274 99 W CB -0.327 29.142 29.460 0.015 0.000 1.138 99 W HN 0.204 nan 8.180 nan 0.000 0.515 100 N N 0.671 119.409 118.700 0.064 0.000 2.149 100 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 100 N C 1.296 176.695 175.510 -0.185 0.000 1.019 100 N CA 1.657 54.662 53.050 -0.074 0.000 0.857 100 N CB -0.507 37.990 38.487 0.017 0.000 0.997 100 N HN 0.346 nan 8.380 nan 0.000 0.426 101 R N 1.059 121.441 120.500 -0.196 0.000 2.609 101 R HA 0.226 4.566 4.340 -0.000 0.000 0.326 101 R C 1.096 177.301 176.300 -0.157 0.000 1.090 101 R CA -0.212 55.711 56.100 -0.295 0.000 1.072 101 R CB 0.092 29.967 30.300 -0.707 0.000 1.330 101 R HN 0.284 nan 8.270 nan 0.000 0.572 102 R N 1.040 121.439 120.500 -0.169 0.000 2.241 102 R HA -0.044 4.296 4.340 -0.000 0.000 0.224 102 R C 0.596 176.844 176.300 -0.087 0.000 1.101 102 R CA 0.911 56.944 56.100 -0.112 0.000 0.995 102 R CB 0.064 30.146 30.300 -0.363 0.000 0.870 102 R HN -0.114 nan 8.270 nan 0.000 0.463 103 K N 1.322 121.649 120.400 -0.122 0.000 2.459 103 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 103 K C -0.205 176.389 176.600 -0.011 0.000 1.030 103 K CA 0.417 56.660 56.287 -0.075 0.000 1.026 103 K CB 0.299 32.740 32.500 -0.099 0.000 0.809 103 K HN 0.444 nan 8.250 nan 0.000 0.504 104 E N 1.386 121.604 120.200 0.032 0.000 2.130 104 E HA 0.074 4.424 4.350 -0.000 0.000 0.284 104 E C -1.897 174.801 176.600 0.164 0.000 1.018 104 E CA -1.919 54.544 56.400 0.105 0.000 0.817 104 E CB 1.091 30.890 29.700 0.164 0.000 1.078 104 E HN -0.157 nan 8.360 nan 0.000 0.396 105 P HA -0.335 nan 4.420 nan 0.000 0.218 105 P C 1.143 178.515 177.300 0.119 0.000 1.154 105 P CA 1.799 64.956 63.100 0.094 0.000 0.872 105 P CB 0.204 31.939 31.700 0.058 0.000 0.790 106 A N -1.289 121.608 122.820 0.128 0.000 1.873 106 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 106 A C 2.032 179.636 177.584 0.033 0.000 1.193 106 A CA 1.970 54.039 52.037 0.054 0.000 0.629 106 A CB -1.859 17.154 19.000 0.023 0.000 0.826 106 A HN 0.120 nan 8.150 nan 0.000 0.447 107 F N -0.085 119.925 119.950 0.100 0.000 2.293 107 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 107 F C 2.003 177.947 175.800 0.240 0.000 1.086 107 F CA 1.385 59.511 58.000 0.209 0.000 1.375 107 F CB -0.527 38.590 39.000 0.195 0.000 1.045 107 F HN 0.399 nan 8.300 nan 0.000 0.516 108 D N 0.549 121.127 120.400 0.297 0.000 2.149 108 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 108 D C 1.320 177.735 176.300 0.192 0.000 0.990 108 D CA 1.279 55.404 54.000 0.209 0.000 0.839 108 D CB -0.079 40.803 40.800 0.137 0.000 0.948 108 D HN 0.177 nan 8.370 nan 0.000 0.460 109 K N -0.809 119.696 120.400 0.176 0.000 2.520 109 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 109 K C -0.397 176.339 176.600 0.228 0.000 1.035 109 K CA -0.538 55.844 56.287 0.158 0.000 1.188 109 K CB 0.154 32.719 32.500 0.108 0.000 0.894 109 K HN 0.225 nan 8.250 nan 0.000 0.497 110 W N 1.887 123.203 121.300 0.026 0.000 2.316 110 W HA 0.237 4.897 4.660 -0.000 0.000 0.311 110 W C -0.830 175.719 176.519 0.051 0.000 1.217 110 W CA -1.095 56.252 57.345 0.004 0.000 1.199 110 W CB 0.570 30.008 29.460 -0.038 0.000 1.202 110 W HN -0.332 nan 8.180 nan 0.000 0.528 111 V N 8.970 129.018 119.914 0.223 0.000 2.370 111 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 111 V C 0.035 176.003 176.094 -0.211 0.000 1.029 111 V CA -0.711 61.586 62.300 -0.004 0.000 0.870 111 V CB 1.000 32.887 31.823 0.107 0.000 0.984 111 V HN 0.328 nan 8.190 nan 0.000 0.451 112 I N 4.966 125.354 120.570 -0.304 0.000 2.439 112 I HA 0.592 4.762 4.170 -0.000 0.000 0.285 112 I C -0.559 175.455 176.117 -0.171 0.000 1.021 112 I CA -0.394 60.712 61.300 -0.323 0.000 1.091 112 I CB 1.815 39.484 38.000 -0.552 0.000 1.242 112 I HN 0.469 nan 8.210 nan 0.000 0.439 113 E N 4.300 124.438 120.200 -0.104 0.000 2.429 113 E HA 0.461 4.811 4.350 -0.000 0.000 0.276 113 E C -1.132 175.429 176.600 -0.065 0.000 0.953 113 E CA -0.844 55.513 56.400 -0.071 0.000 0.787 113 E CB 2.253 31.934 29.700 -0.031 0.000 1.307 113 E HN 0.450 nan 8.360 nan 0.000 0.458 114 E N 0.237 120.397 120.200 -0.066 0.000 2.343 114 E HA 0.646 4.996 4.350 -0.000 0.000 0.269 114 E C -0.829 175.736 176.600 -0.057 0.000 1.047 114 E CA -0.386 55.969 56.400 -0.076 0.000 0.874 114 E CB 1.294 30.944 29.700 -0.082 0.000 1.033 114 E HN 0.480 nan 8.360 nan 0.000 0.409 115 A N 3.071 125.846 122.820 -0.075 0.000 2.597 115 A HA 0.430 4.750 4.320 -0.000 0.000 0.292 115 A C -1.651 175.862 177.584 -0.118 0.000 1.057 115 A CA -0.826 51.179 52.037 -0.053 0.000 0.674 115 A CB 1.629 20.633 19.000 0.006 0.000 1.278 115 A HN 0.526 nan 8.150 nan 0.000 0.416 116 N N 0.734 119.378 118.700 -0.092 0.000 2.346 116 N HA 0.264 5.004 4.740 -0.000 0.000 0.289 116 N C 0.425 175.932 175.510 -0.003 0.000 1.027 116 N CA -0.607 52.334 53.050 -0.183 0.000 0.864 116 N CB 0.862 39.260 38.487 -0.149 0.000 1.370 116 N HN 0.652 nan 8.380 nan 0.000 0.481 117 W N 2.403 123.724 121.300 0.035 0.000 2.290 117 W HA -0.191 4.469 4.660 -0.000 0.000 0.311 117 W C 1.718 178.269 176.519 0.053 0.000 1.238 117 W CA 0.194 57.579 57.345 0.066 0.000 1.255 117 W CB -0.899 28.634 29.460 0.123 0.000 1.145 117 W HN 0.487 nan 8.180 nan 0.000 0.506 118 L N 0.170 121.531 121.223 0.230 0.000 2.187 118 L HA -0.150 4.190 4.340 -0.000 0.000 0.213 118 L C 1.980 178.906 176.870 0.092 0.000 1.100 118 L CA 2.457 57.380 54.840 0.138 0.000 0.765 118 L CB -1.910 40.192 42.059 0.072 0.000 0.904 118 L HN 0.136 nan 8.230 nan 0.000 0.437 119 T N -5.817 108.783 114.554 0.077 0.000 3.288 119 T HA 0.146 4.496 4.350 -0.000 0.000 0.293 119 T C 1.427 176.168 174.700 0.068 0.000 1.008 119 T CA -0.292 61.841 62.100 0.055 0.000 0.929 119 T CB -0.099 68.784 68.868 0.024 0.000 1.152 119 T HN -0.046 nan 8.240 nan 0.000 0.517 120 L N 3.519 124.807 121.223 0.110 0.000 1.997 120 L HA -0.172 4.168 4.340 -0.000 0.000 0.216 120 L C 2.239 179.167 176.870 0.096 0.000 1.074 120 L CA 2.646 57.559 54.840 0.123 0.000 0.763 120 L CB -0.661 41.503 42.059 0.174 0.000 0.890 120 L HN 0.470 nan 8.230 nan 0.000 0.434 121 D N -0.888 119.561 120.400 0.082 0.000 2.191 121 D HA -0.294 4.346 4.640 -0.000 0.000 0.195 121 D C 1.798 178.133 176.300 0.058 0.000 1.003 121 D CA 2.072 56.111 54.000 0.066 0.000 0.867 121 D CB -0.414 40.414 40.800 0.047 0.000 0.926 121 D HN 0.383 nan 8.370 nan 0.000 0.450 122 K N -0.500 119.930 120.400 0.050 0.000 2.334 122 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 122 K C 1.573 178.198 176.600 0.040 0.000 1.045 122 K CA 0.476 56.786 56.287 0.039 0.000 1.004 122 K CB 0.453 32.969 32.500 0.027 0.000 0.837 122 K HN 0.011 nan 8.250 nan 0.000 0.510 123 D N 0.208 120.636 120.400 0.048 0.000 2.120 123 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 123 D C -0.030 176.307 176.300 0.062 0.000 0.972 123 D CA 0.982 55.008 54.000 0.043 0.000 0.837 123 D CB 0.377 41.199 40.800 0.037 0.000 0.989 123 D HN -0.127 nan 8.370 nan 0.000 0.469 124 V N 2.932 122.901 119.914 0.092 0.000 2.304 124 V HA 0.230 4.350 4.120 -0.000 0.000 0.278 124 V C -2.436 173.745 176.094 0.145 0.000 1.018 124 V CA -1.547 60.834 62.300 0.134 0.000 0.814 124 V CB 1.436 33.363 31.823 0.173 0.000 1.021 124 V HN -0.095 nan 8.190 nan 0.000 0.440 125 P HA 0.192 nan 4.420 nan 0.000 0.266 125 P C 0.904 178.245 177.300 0.068 0.000 1.419 125 P CA 0.081 63.226 63.100 0.075 0.000 1.112 125 P CB 0.933 32.660 31.700 0.045 0.000 1.438 126 A N 3.934 126.808 122.820 0.090 0.000 1.940 126 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 126 A C 1.895 179.411 177.584 -0.113 0.000 1.176 126 A CA 1.850 53.896 52.037 0.016 0.000 0.631 126 A CB -1.485 17.583 19.000 0.114 0.000 0.814 126 A HN 0.572 nan 8.150 nan 0.000 0.446 127 G N 0.231 109.005 108.800 -0.043 0.000 2.686 127 G HA2 -0.534 3.426 3.960 -0.000 0.000 0.329 127 G HA3 -0.534 3.426 3.960 -0.000 0.000 0.329 127 G C 0.625 175.487 174.900 -0.062 0.000 1.187 127 G CA 1.361 46.431 45.100 -0.050 0.000 0.965 127 G HN 0.688 nan 8.290 nan 0.000 0.549 128 D N 1.576 121.918 120.400 -0.097 0.000 2.224 128 D HA 0.400 5.040 4.640 -0.000 0.000 0.205 128 D C 1.609 177.853 176.300 -0.093 0.000 0.965 128 D CA 2.076 56.029 54.000 -0.079 0.000 0.852 128 D CB -0.333 40.419 40.800 -0.080 0.000 0.947 128 D HN 2.034 nan 8.370 nan 0.000 0.494 129 G N -0.920 107.762 108.800 -0.196 0.000 2.592 129 G HA2 0.027 3.987 3.960 -0.000 0.000 0.684 129 G HA3 0.027 3.987 3.960 -0.000 0.000 0.684 129 G C -1.045 173.655 174.900 -0.333 0.000 1.291 129 G CA -0.931 44.067 45.100 -0.169 0.000 0.891 129 G HN 0.100 nan 8.290 nan 0.000 0.544 130 F N -0.068 119.918 119.950 0.060 0.000 2.523 130 F HA 0.522 5.049 4.527 -0.000 0.000 0.329 130 F C 1.304 177.139 175.800 0.058 0.000 1.061 130 F CA -0.604 57.435 58.000 0.064 0.000 0.967 130 F CB 1.600 40.638 39.000 0.063 0.000 1.218 130 F HN 0.391 nan 8.300 nan 0.000 0.480 131 D N 0.860 121.409 120.400 0.248 0.000 2.224 131 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 131 D C 0.308 176.672 176.300 0.107 0.000 0.965 131 D CA 0.992 55.075 54.000 0.140 0.000 0.852 131 D CB 0.176 41.033 40.800 0.095 0.000 0.947 131 D HN 0.414 nan 8.370 nan 0.000 0.494 132 A N -0.191 122.706 122.820 0.128 0.000 2.574 132 A HA 0.564 4.884 4.320 -0.000 0.000 0.297 132 A C -1.304 176.298 177.584 0.030 0.000 1.062 132 A CA -0.583 51.481 52.037 0.046 0.000 0.686 132 A CB 1.844 20.823 19.000 -0.034 0.000 1.285 132 A HN -0.105 nan 8.150 nan 0.000 0.403 133 V N 2.404 122.324 119.914 0.011 0.000 2.656 133 V HA 0.662 4.782 4.120 -0.000 0.000 0.307 133 V C -0.482 175.600 176.094 -0.020 0.000 1.051 133 V CA -0.331 61.950 62.300 -0.031 0.000 0.893 133 V CB 1.616 33.439 31.823 -0.000 0.000 0.999 133 V HN 0.972 nan 8.190 nan 0.000 0.426 134 I N 1.235 121.784 120.570 -0.036 0.000 2.545 134 I HA 0.673 4.843 4.170 -0.000 0.000 0.292 134 I C -0.440 175.675 176.117 -0.003 0.000 1.040 134 I CA -0.339 60.957 61.300 -0.006 0.000 1.068 134 I CB 2.004 40.002 38.000 -0.003 0.000 1.251 134 I HN 0.594 nan 8.210 nan 0.000 0.424 135 C N 7.495 126.793 119.300 -0.003 0.000 2.955 135 C HA 0.491 4.951 4.460 -0.000 0.000 0.229 135 C C 0.001 174.993 174.990 0.003 0.000 1.842 135 C CA -0.406 58.610 59.018 -0.003 0.000 1.539 135 C CB -1.058 26.627 27.740 -0.091 0.000 2.869 135 C HN 0.659 nan 8.230 nan 0.000 0.503 136 L N 0.932 122.130 121.223 -0.041 0.000 2.475 136 L HA 0.545 4.885 4.340 -0.000 0.000 0.253 136 L C 1.576 178.250 176.870 -0.325 0.000 1.198 136 L CA 1.268 55.992 54.840 -0.193 0.000 0.814 136 L CB -0.757 41.146 42.059 -0.260 0.000 1.134 136 L HN 0.645 nan 8.230 nan 0.000 0.478 137 G N 0.939 109.239 108.800 -0.833 0.000 2.137 137 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 137 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 137 G C 0.550 175.520 174.900 0.117 0.000 1.002 137 G CA 0.457 45.153 45.100 -0.672 0.000 0.702 137 G HN 0.950 nan 8.290 nan 0.000 0.515 138 N N -1.248 117.563 118.700 0.186 0.000 2.727 138 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 138 N C 1.165 177.014 175.510 0.565 0.000 1.040 138 N CA 1.626 54.925 53.050 0.416 0.000 0.712 138 N CB -1.131 37.648 38.487 0.488 0.000 0.912 138 N HN 0.609 nan 8.380 nan 0.000 0.545 139 S N -0.607 115.422 115.700 0.547 0.000 2.460 139 S HA 0.113 4.583 4.470 -0.000 0.000 0.226 139 S C 1.252 176.412 174.600 0.934 0.000 1.057 139 S CA 0.409 59.078 58.200 0.782 0.000 0.948 139 S CB -0.209 63.359 63.200 0.613 0.000 0.822 139 S HN 0.476 nan 8.310 nan 0.000 0.512 140 F N 3.206 123.396 119.950 0.399 0.000 2.202 140 F HA -0.082 4.445 4.527 -0.000 0.000 0.301 140 F C 2.238 178.328 175.800 0.483 0.000 1.082 140 F CA 0.943 59.076 58.000 0.221 0.000 1.313 140 F CB -0.423 38.538 39.000 -0.066 0.000 1.024 140 F HN 0.201 nan 8.300 nan 0.000 0.495 141 A N -0.800 122.388 122.820 0.613 0.000 2.131 141 A HA -0.226 4.093 4.320 -0.000 0.000 0.220 141 A C 1.994 179.840 177.584 0.436 0.000 1.158 141 A CA 1.602 53.984 52.037 0.575 0.000 0.665 141 A CB -1.199 18.194 19.000 0.655 0.000 0.795 141 A HN 0.599 nan 8.150 nan 0.000 0.460 142 H N -1.464 117.893 119.070 0.479 0.000 2.423 142 H HA -0.017 4.539 4.556 -0.000 0.000 0.297 142 H C 0.210 175.626 175.328 0.145 0.000 1.075 142 H CA 0.656 56.864 56.048 0.267 0.000 1.342 142 H CB -0.165 29.759 29.762 0.270 0.000 1.395 142 H HN 0.332 nan 8.280 nan 0.000 0.530 143 L N 4.118 125.482 121.223 0.235 0.000 2.584 143 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 143 L C -1.902 175.091 176.870 0.205 0.000 1.195 143 L CA -1.110 53.806 54.840 0.125 0.000 0.920 143 L CB 0.464 42.485 42.059 -0.064 0.000 1.173 143 L HN 0.028 nan 8.230 nan 0.000 0.489 144 P HA 0.136 nan 4.420 nan 0.000 0.281 144 P C -0.786 176.502 177.300 -0.021 0.000 1.264 144 P CA -0.471 62.690 63.100 0.101 0.000 0.824 144 P CB 0.927 32.648 31.700 0.036 0.000 1.092 145 D N -0.184 120.179 120.400 -0.062 0.000 2.738 145 D HA 0.034 4.674 4.640 -0.000 0.000 0.246 145 D C 1.176 177.480 176.300 0.008 0.000 1.270 145 D CA -0.059 53.821 54.000 -0.200 0.000 0.833 145 D CB -0.428 40.276 40.800 -0.161 0.000 1.040 145 D HN 0.161 nan 8.370 nan 0.000 0.487 146 S N 0.121 115.833 115.700 0.019 0.000 2.372 146 S HA -0.242 4.228 4.470 -0.000 0.000 0.227 146 S C 1.816 176.423 174.600 0.012 0.000 1.044 146 S CA 0.712 58.941 58.200 0.049 0.000 1.050 146 S CB -0.294 62.920 63.200 0.023 0.000 0.901 146 S HN 0.253 nan 8.310 nan 0.000 0.447 147 K N 1.316 121.699 120.400 -0.029 0.000 2.589 147 K HA -0.020 4.300 4.320 -0.000 0.000 0.195 147 K C 1.686 178.267 176.600 -0.032 0.000 1.040 147 K CA 0.619 56.883 56.287 -0.038 0.000 0.950 147 K CB -0.675 31.791 32.500 -0.057 0.000 0.781 147 K HN 0.689 nan 8.250 nan 0.000 0.486 148 G N 1.798 110.589 108.800 -0.015 0.000 2.454 148 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.225 148 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.225 148 G C -0.263 174.630 174.900 -0.012 0.000 1.138 148 G CA 0.426 45.522 45.100 -0.008 0.000 0.667 148 G HN 0.531 nan 8.290 nan 0.000 0.512 149 D N 0.534 120.910 120.400 -0.041 0.000 2.269 149 D HA 0.537 5.177 4.640 -0.000 0.000 0.244 149 D C 0.808 177.036 176.300 -0.120 0.000 0.992 149 D CA -0.785 53.186 54.000 -0.049 0.000 0.894 149 D CB 0.522 41.302 40.800 -0.033 0.000 1.248 149 D HN 0.328 nan 8.370 nan 0.000 0.468 150 Q N 0.576 120.296 119.800 -0.133 0.000 2.425 150 Q HA -0.037 4.303 4.340 -0.000 0.000 0.213 150 Q C 1.151 177.068 176.000 -0.138 0.000 0.950 150 Q CA 0.138 55.787 55.803 -0.256 0.000 0.979 150 Q CB -0.486 28.209 28.738 -0.072 0.000 0.997 150 Q HN 0.627 nan 8.270 nan 0.000 0.509 151 S N 0.745 116.382 115.700 -0.105 0.000 2.369 151 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 151 S C 1.544 176.132 174.600 -0.020 0.000 1.043 151 S CA 1.542 59.713 58.200 -0.048 0.000 1.074 151 S CB -0.219 62.952 63.200 -0.048 0.000 0.962 151 S HN 0.448 nan 8.310 nan 0.000 0.433 152 E N 1.117 121.283 120.200 -0.056 0.000 2.070 152 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 152 E C 2.036 178.724 176.600 0.145 0.000 1.004 152 E CA 1.888 58.298 56.400 0.017 0.000 0.805 152 E CB -0.597 29.090 29.700 -0.022 0.000 0.744 152 E HN 0.794 nan 8.360 nan 0.000 0.451 153 H N -0.023 119.067 119.070 0.033 0.000 2.319 153 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 153 H C 2.361 177.784 175.328 0.159 0.000 1.097 153 H CA 1.106 57.241 56.048 0.145 0.000 1.285 153 H CB 0.019 29.847 29.762 0.110 0.000 1.368 153 H HN 0.012 nan 8.280 nan 0.000 0.495 154 R N 0.217 120.825 120.500 0.179 0.000 2.073 154 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 154 R C 2.425 178.754 176.300 0.049 0.000 1.134 154 R CA 1.275 57.411 56.100 0.061 0.000 0.952 154 R CB -0.336 29.975 30.300 0.019 0.000 0.850 154 R HN 0.174 nan 8.270 nan 0.000 0.433 155 L N 0.627 121.892 121.223 0.069 0.000 1.989 155 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 155 L C 2.255 179.182 176.870 0.095 0.000 1.071 155 L CA 2.196 57.072 54.840 0.061 0.000 0.749 155 L CB -0.749 41.346 42.059 0.060 0.000 0.890 155 L HN 0.162 nan 8.230 nan 0.000 0.431 156 A N -0.674 122.257 122.820 0.184 0.000 1.865 156 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 156 A C 2.186 179.875 177.584 0.176 0.000 1.191 156 A CA 2.036 54.239 52.037 0.277 0.000 0.623 156 A CB -1.098 18.175 19.000 0.454 0.000 0.826 156 A HN 0.443 nan 8.150 nan 0.000 0.444 157 L N -0.087 121.214 121.223 0.130 0.000 2.127 157 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 157 L C 2.319 179.059 176.870 -0.217 0.000 1.089 157 L CA 2.261 57.000 54.840 -0.170 0.000 0.757 157 L CB -0.839 41.040 42.059 -0.300 0.000 0.899 157 L HN 0.576 nan 8.230 nan 0.000 0.434 158 K N -0.842 119.483 120.400 -0.126 0.000 2.007 158 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 158 K C 1.908 178.429 176.600 -0.131 0.000 1.047 158 K CA 1.169 57.362 56.287 -0.156 0.000 0.937 158 K CB 0.051 32.501 32.500 -0.082 0.000 0.718 158 K HN 0.253 nan 8.250 nan 0.000 0.438 159 N N 1.320 119.995 118.700 -0.040 0.000 2.036 159 N HA -0.195 4.545 4.740 -0.000 0.000 0.195 159 N C 1.934 177.432 175.510 -0.020 0.000 1.037 159 N CA 1.515 54.567 53.050 0.003 0.000 0.855 159 N CB -0.365 38.167 38.487 0.076 0.000 1.033 159 N HN 0.236 nan 8.380 nan 0.000 0.423 160 I N 1.096 121.637 120.570 -0.049 0.000 2.163 160 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 160 I C 2.255 178.289 176.117 -0.139 0.000 1.085 160 I CA 1.315 62.562 61.300 -0.087 0.000 1.347 160 I CB -0.285 37.606 38.000 -0.182 0.000 1.044 160 I HN 0.095 nan 8.210 nan 0.000 0.408 161 A N 0.108 122.742 122.820 -0.309 0.000 1.972 161 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 161 A C 2.410 179.843 177.584 -0.252 0.000 1.169 161 A CA 1.993 53.703 52.037 -0.545 0.000 0.635 161 A CB -0.864 17.388 19.000 -1.248 0.000 0.810 161 A HN 0.521 nan 8.150 nan 0.000 0.446 162 S N -0.916 114.691 115.700 -0.155 0.000 2.537 162 S HA -0.071 4.399 4.470 -0.000 0.000 0.240 162 S C 1.567 176.194 174.600 0.045 0.000 0.981 162 S CA 1.363 59.537 58.200 -0.043 0.000 0.948 162 S CB -0.452 62.733 63.200 -0.024 0.000 0.759 162 S HN 0.444 nan 8.310 nan 0.000 0.531 163 M N 1.228 120.877 119.600 0.081 0.000 2.502 163 M HA 0.260 4.740 4.480 -0.000 0.000 0.243 163 M C -0.020 176.437 176.300 0.262 0.000 1.130 163 M CA 0.228 55.658 55.300 0.217 0.000 1.055 163 M CB 0.087 32.829 32.600 0.236 0.000 1.457 163 M HN 0.095 nan 8.290 nan 0.000 0.488 164 V N 3.525 123.548 119.914 0.181 0.000 2.389 164 V HA 0.159 4.279 4.120 -0.000 0.000 0.264 164 V C 0.869 177.064 176.094 0.168 0.000 1.049 164 V CA -0.678 61.747 62.300 0.207 0.000 0.932 164 V CB 0.376 32.366 31.823 0.279 0.000 1.011 164 V HN 0.405 nan 8.190 nan 0.000 0.475 165 R N 6.664 127.250 120.500 0.144 0.000 2.679 165 R HA 0.131 4.471 4.340 -0.000 0.000 0.268 165 R C -2.570 173.787 176.300 0.095 0.000 1.044 165 R CA -1.111 55.046 56.100 0.094 0.000 1.105 165 R CB 0.367 30.710 30.300 0.072 0.000 0.989 165 R HN 0.352 nan 8.270 nan 0.000 0.447 166 P HA -0.013 nan 4.420 nan 0.000 0.264 166 P C 0.303 177.641 177.300 0.064 0.000 1.183 166 P CA 1.405 64.549 63.100 0.074 0.000 0.763 166 P CB 0.469 32.203 31.700 0.058 0.000 0.807 167 G N 1.526 110.359 108.800 0.055 0.000 2.184 167 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.264 167 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.264 167 G C 0.655 175.585 174.900 0.051 0.000 0.975 167 G CA -0.017 45.116 45.100 0.054 0.000 0.642 167 G HN 0.894 nan 8.290 nan 0.000 0.536 168 G N -1.117 107.713 108.800 0.050 0.000 2.588 168 G HA2 0.654 4.614 3.960 -0.000 0.000 0.281 168 G HA3 0.654 4.614 3.960 -0.000 0.000 0.281 168 G C -0.501 174.386 174.900 -0.021 0.000 1.236 168 G CA -0.463 44.661 45.100 0.041 0.000 0.969 168 G HN 0.505 nan 8.290 nan 0.000 0.504 169 L N -1.041 120.160 121.223 -0.037 0.000 2.303 169 L HA 0.722 5.062 4.340 -0.000 0.000 0.266 169 L C -0.669 176.205 176.870 0.007 0.000 1.011 169 L CA -1.017 53.766 54.840 -0.094 0.000 0.818 169 L CB 1.875 43.815 42.059 -0.198 0.000 1.326 169 L HN 0.433 nan 8.230 nan 0.000 0.435 170 L N 1.900 123.135 121.223 0.019 0.000 2.482 170 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 170 L C -1.469 175.454 176.870 0.088 0.000 0.967 170 L CA -0.285 54.616 54.840 0.103 0.000 0.851 170 L CB 1.872 44.103 42.059 0.287 0.000 1.242 170 L HN 0.213 nan 8.230 nan 0.000 0.404 171 V N 6.856 126.821 119.914 0.085 0.000 2.293 171 V HA 0.516 4.636 4.120 -0.000 0.000 0.275 171 V C -0.166 175.983 176.094 0.091 0.000 1.021 171 V CA -0.319 62.059 62.300 0.131 0.000 0.815 171 V CB 1.178 33.119 31.823 0.197 0.000 1.025 171 V HN 0.725 nan 8.190 nan 0.000 0.448 172 I N 4.887 125.517 120.570 0.100 0.000 2.498 172 I HA 0.671 4.841 4.170 -0.000 0.000 0.290 172 I C -0.901 175.244 176.117 0.045 0.000 1.032 172 I CA -0.212 61.120 61.300 0.053 0.000 1.073 172 I CB 2.087 40.111 38.000 0.040 0.000 1.251 172 I HN 0.789 nan 8.210 nan 0.000 0.426 173 D N 4.635 125.018 120.400 -0.029 0.000 2.553 173 D HA 0.669 5.309 4.640 -0.000 0.000 0.249 173 D C -1.205 175.057 176.300 -0.064 0.000 1.062 173 D CA -0.248 53.688 54.000 -0.107 0.000 1.085 173 D CB 1.292 42.031 40.800 -0.102 0.000 1.350 173 D HN 0.647 nan 8.370 nan 0.000 0.575 174 H N -3.551 115.542 119.070 0.038 0.000 3.060 174 H HA 0.477 5.033 4.556 -0.000 0.000 0.330 174 H C -0.819 174.591 175.328 0.137 0.000 1.305 174 H CA -0.975 55.144 56.048 0.118 0.000 1.209 174 H CB 0.667 30.413 29.762 -0.026 0.000 1.913 174 H HN 0.359 nan 8.280 nan 0.000 0.534 175 R N 0.634 121.234 120.500 0.166 0.000 2.811 175 R HA 0.029 4.369 4.340 -0.000 0.000 0.265 175 R C 0.014 176.105 176.300 -0.348 0.000 1.026 175 R CA -0.268 55.599 56.100 -0.387 0.000 1.142 175 R CB 0.229 30.006 30.300 -0.871 0.000 1.027 175 R HN 0.681 nan 8.270 nan 0.000 0.465 176 N N 2.159 120.627 118.700 -0.388 0.000 2.549 176 N HA -0.049 4.691 4.740 -0.000 0.000 0.267 176 N C -0.229 175.253 175.510 -0.047 0.000 1.182 176 N CA 0.339 53.356 53.050 -0.056 0.000 1.019 176 N CB 0.091 38.383 38.487 -0.324 0.000 1.380 176 N HN 0.430 nan 8.380 nan 0.000 0.505 177 Y N 0.874 121.302 120.300 0.213 0.000 2.561 177 Y HA 0.029 4.579 4.550 -0.000 0.000 0.291 177 Y C 1.310 177.281 175.900 0.117 0.000 1.141 177 Y CA 0.297 58.466 58.100 0.115 0.000 1.303 177 Y CB 0.221 38.712 38.460 0.053 0.000 1.015 177 Y HN 0.446 nan 8.280 nan 0.000 0.547 178 D N -1.427 119.152 120.400 0.298 0.000 2.264 178 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 178 D C 1.586 178.007 176.300 0.202 0.000 0.966 178 D CA 1.137 55.272 54.000 0.224 0.000 0.864 178 D CB -0.192 40.749 40.800 0.234 0.000 0.933 178 D HN 0.449 nan 8.370 nan 0.000 0.499 179 Y N 0.235 120.578 120.300 0.072 0.000 2.343 179 Y HA 0.159 4.709 4.550 -0.000 0.000 0.294 179 Y C 1.806 177.707 175.900 0.002 0.000 1.122 179 Y CA 0.563 58.672 58.100 0.014 0.000 1.173 179 Y CB -0.054 38.379 38.460 -0.046 0.000 1.077 179 Y HN -0.139 nan 8.280 nan 0.000 0.542 180 I N -0.209 120.436 120.570 0.125 0.000 2.163 180 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 180 I C 1.962 178.053 176.117 -0.043 0.000 1.085 180 I CA 1.035 62.351 61.300 0.026 0.000 1.347 180 I CB -0.330 37.757 38.000 0.145 0.000 1.044 180 I HN 0.271 nan 8.210 nan 0.000 0.408 181 L N 0.288 121.526 121.223 0.025 0.000 2.083 181 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 181 L C 2.794 179.625 176.870 -0.065 0.000 1.083 181 L CA 2.079 56.913 54.840 -0.009 0.000 0.752 181 L CB -1.212 40.858 42.059 0.019 0.000 0.899 181 L HN 0.296 nan 8.230 nan 0.000 0.433 182 S N -1.437 114.204 115.700 -0.099 0.000 2.368 182 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 182 S C 1.933 176.411 174.600 -0.204 0.000 1.029 182 S CA 1.834 59.955 58.200 -0.132 0.000 0.988 182 S CB -0.326 62.801 63.200 -0.121 0.000 0.838 182 S HN 0.607 nan 8.310 nan 0.000 0.462 183 T N -3.468 110.877 114.554 -0.348 0.000 3.060 183 T HA 0.460 4.810 4.350 -0.000 0.000 0.249 183 T C 1.680 176.257 174.700 -0.205 0.000 1.079 183 T CA 1.007 62.906 62.100 -0.335 0.000 1.013 183 T CB -0.143 68.372 68.868 -0.589 0.000 0.975 183 T HN 1.099 nan 8.240 nan 0.000 0.518 184 G N 0.564 109.269 108.800 -0.158 0.000 2.302 184 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.263 184 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.263 184 G C 0.293 175.147 174.900 -0.076 0.000 0.995 184 G CA 0.240 45.285 45.100 -0.093 0.000 0.622 184 G HN 0.769 nan 8.290 nan 0.000 0.538 185 C N 1.028 120.269 119.300 -0.097 0.000 2.493 185 C HA 0.899 5.359 4.460 -0.000 0.000 0.326 185 C C 0.892 175.882 174.990 -0.001 0.000 1.200 185 C CA -0.176 58.812 59.018 -0.051 0.000 1.739 185 C CB 1.303 29.017 27.740 -0.043 0.000 2.300 185 C HN 1.056 nan 8.230 nan 0.000 0.500 186 A N 3.013 125.844 122.820 0.018 0.000 2.316 186 A HA 0.718 5.038 4.320 -0.000 0.000 0.284 186 A C -2.484 175.139 177.584 0.065 0.000 1.115 186 A CA -0.924 51.141 52.037 0.046 0.000 0.812 186 A CB -0.306 18.688 19.000 -0.009 0.000 1.064 186 A HN 0.738 nan 8.150 nan 0.000 0.489 187 P HA 0.227 nan 4.420 nan 0.000 0.265 187 P C -2.479 174.816 177.300 -0.009 0.000 1.187 187 P CA -0.303 62.787 63.100 -0.017 0.000 0.766 187 P CB -0.238 31.352 31.700 -0.183 0.000 0.820 188 P HA 0.267 nan 4.420 nan 0.000 0.293 188 P C 0.612 177.925 177.300 0.022 0.000 1.300 188 P CA 0.145 63.254 63.100 0.015 0.000 0.792 188 P CB 0.789 32.497 31.700 0.012 0.000 0.925 189 G N 4.042 112.875 108.800 0.053 0.000 2.586 189 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.308 189 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.308 189 G C -0.324 174.605 174.900 0.048 0.000 1.317 189 G CA 0.535 45.675 45.100 0.067 0.000 0.922 189 G HN 1.089 nan 8.290 nan 0.000 0.551 190 K N -1.409 119.018 120.400 0.046 0.000 3.311 190 K HA -0.261 4.059 4.320 -0.000 0.000 0.270 190 K C -0.043 176.579 176.600 0.035 0.000 0.927 190 K CA 1.556 57.862 56.287 0.031 0.000 0.706 190 K CB -1.743 30.765 32.500 0.015 0.000 1.418 190 K HN 0.855 nan 8.250 nan 0.000 0.459 191 N N 1.289 120.031 118.700 0.070 0.000 2.487 191 N HA 0.244 4.984 4.740 -0.000 0.000 0.292 191 N C 1.289 176.844 175.510 0.075 0.000 1.108 191 N CA -0.186 52.935 53.050 0.118 0.000 0.956 191 N CB 0.864 39.501 38.487 0.251 0.000 1.176 191 N HN 0.464 nan 8.380 nan 0.000 0.484 192 I N 1.062 121.665 120.570 0.055 0.000 2.493 192 I HA -0.137 4.033 4.170 -0.000 0.000 0.254 192 I C 0.705 176.734 176.117 -0.146 0.000 1.160 192 I CA 1.009 62.264 61.300 -0.076 0.000 1.445 192 I CB -0.151 37.755 38.000 -0.157 0.000 1.086 192 I HN 0.535 nan 8.210 nan 0.000 0.433 193 Y N -0.317 119.866 120.300 -0.195 0.000 2.503 193 Y HA 0.182 4.732 4.550 -0.000 0.000 0.277 193 Y C 0.013 175.321 175.900 -0.987 0.000 1.102 193 Y CA -0.440 57.270 58.100 -0.649 0.000 1.261 193 Y CB 0.490 38.316 38.460 -1.056 0.000 1.096 193 Y HN 0.080 nan 8.280 nan 0.000 0.546 194 Y N 1.491 121.791 120.300 -0.001 0.000 2.445 194 Y HA 0.281 4.831 4.550 -0.000 0.000 0.332 194 Y C -0.628 175.178 175.900 -0.158 0.000 1.037 194 Y CA -1.474 56.448 58.100 -0.296 0.000 1.296 194 Y CB 0.622 38.601 38.460 -0.802 0.000 1.099 194 Y HN -0.154 nan 8.280 nan 0.000 0.496 195 K N 1.076 121.461 120.400 -0.025 0.000 2.624 195 K HA 0.588 4.908 4.320 -0.000 0.000 0.200 195 K C -0.950 175.657 176.600 0.012 0.000 1.036 195 K CA -0.425 55.868 56.287 0.010 0.000 1.029 195 K CB 1.763 34.263 32.500 -0.000 0.000 1.317 195 K HN 0.437 nan 8.250 nan 0.000 0.555 196 S N 1.655 117.377 115.700 0.037 0.000 2.557 196 S HA 0.211 4.681 4.470 -0.000 0.000 0.291 196 S C 0.024 174.672 174.600 0.081 0.000 1.116 196 S CA -0.633 57.599 58.200 0.053 0.000 0.992 196 S CB 1.357 64.594 63.200 0.061 0.000 1.028 196 S HN 0.440 nan 8.310 nan 0.000 0.484 197 D N 3.487 123.927 120.400 0.068 0.000 2.378 197 D HA -0.027 4.613 4.640 -0.000 0.000 0.227 197 D C 1.303 177.662 176.300 0.098 0.000 1.012 197 D CA 0.351 54.396 54.000 0.075 0.000 0.905 197 D CB 0.251 41.084 40.800 0.055 0.000 0.895 197 D HN 0.332 nan 8.370 nan 0.000 0.532 198 L N 0.693 121.980 121.223 0.108 0.000 2.240 198 L HA -0.010 4.330 4.340 -0.000 0.000 0.211 198 L C 0.921 177.902 176.870 0.184 0.000 1.106 198 L CA 1.151 56.068 54.840 0.129 0.000 0.793 198 L CB -0.619 41.508 42.059 0.113 0.000 0.927 198 L HN -0.193 nan 8.230 nan 0.000 0.446 199 T N 0.956 115.627 114.554 0.196 0.000 2.750 199 T HA 0.037 4.387 4.350 -0.000 0.000 0.286 199 T C 1.327 176.129 174.700 0.169 0.000 0.911 199 T CA -0.253 61.980 62.100 0.222 0.000 1.130 199 T CB 0.494 69.545 68.868 0.306 0.000 0.873 199 T HN 0.045 nan 8.240 nan 0.000 0.536 200 K N 2.079 122.575 120.400 0.160 0.000 2.186 200 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 200 K C 0.537 177.151 176.600 0.022 0.000 1.052 200 K CA 0.653 56.999 56.287 0.099 0.000 0.965 200 K CB 0.233 32.791 32.500 0.095 0.000 0.746 200 K HN 0.705 nan 8.250 nan 0.000 0.457 201 D N -1.195 119.205 120.400 0.000 0.000 2.717 201 D HA 0.336 4.976 4.640 -0.000 0.000 0.223 201 D C -1.575 174.674 176.300 -0.085 0.000 1.240 201 D CA -0.491 53.480 54.000 -0.048 0.000 0.801 201 D CB 1.518 42.260 40.800 -0.098 0.000 1.556 201 D HN -0.135 nan 8.370 nan 0.000 0.462 202 I N 2.815 123.317 120.570 -0.112 0.000 2.517 202 I HA 0.225 4.395 4.170 -0.000 0.000 0.280 202 I C -0.586 175.408 176.117 -0.206 0.000 1.061 202 I CA -0.503 60.657 61.300 -0.233 0.000 1.091 202 I CB 1.987 39.879 38.000 -0.181 0.000 1.205 202 I HN 0.314 nan 8.210 nan 0.000 0.459 203 T N 4.421 118.837 114.554 -0.230 0.000 2.743 203 T HA 0.272 4.622 4.350 -0.000 0.000 0.293 203 T C 0.526 175.128 174.700 -0.162 0.000 0.945 203 T CA -0.104 61.899 62.100 -0.162 0.000 1.030 203 T CB 0.918 69.704 68.868 -0.137 0.000 0.912 203 T HN 0.442 nan 8.240 nan 0.000 0.483 204 T N 2.418 116.906 114.554 -0.110 0.000 2.754 204 T HA 0.443 4.793 4.350 -0.000 0.000 0.286 204 T C 0.201 174.865 174.700 -0.060 0.000 0.997 204 T CA -0.631 61.423 62.100 -0.076 0.000 0.982 204 T CB 0.643 69.485 68.868 -0.044 0.000 1.027 204 T HN 0.455 nan 8.240 nan 0.000 0.529 205 S N 0.661 116.340 115.700 -0.035 0.000 2.325 205 S HA 0.320 4.790 4.470 -0.000 0.000 0.228 205 S C -0.859 173.728 174.600 -0.021 0.000 0.942 205 S CA -0.697 57.483 58.200 -0.033 0.000 1.070 205 S CB 0.557 63.734 63.200 -0.038 0.000 1.232 205 S HN 0.499 nan 8.310 nan 0.000 0.405 206 V N 4.124 124.024 119.914 -0.024 0.000 2.432 206 V HA 0.548 4.668 4.120 -0.000 0.000 0.275 206 V C -0.122 175.957 176.094 -0.025 0.000 1.043 206 V CA -0.668 61.616 62.300 -0.027 0.000 0.925 206 V CB 1.198 33.002 31.823 -0.030 0.000 0.985 206 V HN 0.685 nan 8.190 nan 0.000 0.466 207 L N 5.734 126.944 121.223 -0.022 0.000 2.318 207 L HA 0.622 4.962 4.340 -0.000 0.000 0.277 207 L C 0.325 177.205 176.870 0.016 0.000 1.008 207 L CA 0.138 54.980 54.840 0.002 0.000 0.846 207 L CB 1.611 43.687 42.059 0.028 0.000 1.220 207 L HN 0.837 nan 8.230 nan 0.000 0.423 208 T N 2.692 117.246 114.554 -0.000 0.000 2.749 208 T HA 0.627 4.977 4.350 -0.000 0.000 0.287 208 T C -0.350 174.345 174.700 -0.009 0.000 0.970 208 T CA -0.580 61.518 62.100 -0.003 0.000 0.980 208 T CB 1.096 69.953 68.868 -0.019 0.000 0.924 208 T HN 0.298 nan 8.240 nan 0.000 0.456 209 V N 5.123 125.025 119.914 -0.020 0.000 2.407 209 V HA 0.351 4.471 4.120 -0.000 0.000 0.278 209 V C 0.227 176.285 176.094 -0.060 0.000 1.037 209 V CA -0.830 61.427 62.300 -0.070 0.000 0.900 209 V CB 0.628 32.339 31.823 -0.187 0.000 0.983 209 V HN 1.096 nan 8.190 nan 0.000 0.459 210 N N 4.851 123.522 118.700 -0.049 0.000 2.620 210 N HA -0.239 4.501 4.740 -0.000 0.000 0.293 210 N C 0.927 176.421 175.510 -0.027 0.000 1.178 210 N CA 1.112 54.140 53.050 -0.037 0.000 0.750 210 N CB -1.021 37.441 38.487 -0.041 0.000 0.949 210 N HN 0.946 nan 8.380 nan 0.000 0.555 211 N N -0.865 117.822 118.700 -0.021 0.000 2.639 211 N HA -0.310 4.430 4.740 -0.000 0.000 0.247 211 N C -0.663 174.840 175.510 -0.012 0.000 1.113 211 N CA 1.280 54.320 53.050 -0.015 0.000 0.740 211 N CB -0.205 38.275 38.487 -0.011 0.000 1.032 211 N HN 0.554 nan 8.380 nan 0.000 0.547 212 K N 0.385 120.777 120.400 -0.014 0.000 2.507 212 K HA 0.414 4.734 4.320 -0.000 0.000 0.252 212 K C -0.949 175.642 176.600 -0.015 0.000 0.943 212 K CA -0.284 55.998 56.287 -0.008 0.000 0.808 212 K CB 1.586 34.090 32.500 0.006 0.000 1.142 212 K HN 0.085 nan 8.250 nan 0.000 0.426 213 A N 3.516 126.309 122.820 -0.045 0.000 2.561 213 A HA -0.012 4.308 4.320 -0.000 0.000 0.251 213 A C 0.346 177.851 177.584 -0.132 0.000 1.062 213 A CA 0.562 52.543 52.037 -0.094 0.000 0.761 213 A CB -0.222 18.694 19.000 -0.140 0.000 0.986 213 A HN 0.951 nan 8.150 nan 0.000 0.510 214 H N 1.903 120.846 119.070 -0.211 0.000 2.695 214 H HA 0.483 5.039 4.556 -0.000 0.000 0.267 214 H C 0.099 175.276 175.328 -0.252 0.000 0.973 214 H CA 1.087 57.009 56.048 -0.210 0.000 1.223 214 H CB 0.303 30.016 29.762 -0.083 0.000 1.442 214 H HN 0.727 nan 8.280 nan 0.000 0.478 215 M N 0.393 119.835 119.600 -0.262 0.000 2.426 215 M HA 0.409 4.889 4.480 -0.000 0.000 0.289 215 M C -2.257 173.960 176.300 -0.138 0.000 1.168 215 M CA -0.765 54.375 55.300 -0.267 0.000 0.933 215 M CB 1.920 34.376 32.600 -0.240 0.000 1.750 215 M HN -0.165 nan 8.290 nan 0.000 0.494 216 V N 2.906 122.766 119.914 -0.089 0.000 2.409 216 V HA 0.587 4.707 4.120 -0.000 0.000 0.291 216 V C -0.394 175.760 176.094 0.100 0.000 1.020 216 V CA -0.320 61.996 62.300 0.027 0.000 0.848 216 V CB 1.861 33.749 31.823 0.108 0.000 0.990 216 V HN 0.937 nan 8.190 nan 0.000 0.430 217 T N 6.792 121.375 114.554 0.048 0.000 2.779 217 T HA 0.630 4.980 4.350 -0.000 0.000 0.280 217 T C -0.403 174.301 174.700 0.007 0.000 0.987 217 T CA -0.284 61.832 62.100 0.026 0.000 0.966 217 T CB 0.830 69.684 68.868 -0.022 0.000 0.933 217 T HN 0.335 nan 8.240 nan 0.000 0.442 218 L N 3.198 124.429 121.223 0.014 0.000 2.317 218 L HA 0.527 4.867 4.340 -0.000 0.000 0.281 218 L C -0.111 176.530 176.870 -0.382 0.000 1.024 218 L CA -0.835 53.872 54.840 -0.223 0.000 0.810 218 L CB 1.332 43.204 42.059 -0.311 0.000 1.240 218 L HN 0.528 nan 8.230 nan 0.000 0.427 219 D N 2.838 122.968 120.400 -0.449 0.000 2.453 219 D HA 0.284 4.924 4.640 -0.000 0.000 0.238 219 D C -0.929 175.065 176.300 -0.511 0.000 1.088 219 D CA -0.245 53.537 54.000 -0.363 0.000 0.854 219 D CB 1.373 42.050 40.800 -0.205 0.000 1.076 219 D HN 0.207 nan 8.370 nan 0.000 0.533 220 Y N 0.468 120.439 120.300 -0.548 0.000 2.301 220 Y HA 0.304 4.854 4.550 -0.000 0.000 0.325 220 Y C 1.120 176.697 175.900 -0.538 0.000 1.203 220 Y CA -0.420 57.270 58.100 -0.684 0.000 1.255 220 Y CB 1.204 38.878 38.460 -1.311 0.000 1.232 220 Y HN 0.006 nan 8.280 nan 0.000 0.501 221 T N 2.454 116.922 114.554 -0.144 0.000 2.963 221 T HA 0.460 4.810 4.350 -0.000 0.000 0.328 221 T C -1.047 173.717 174.700 0.105 0.000 1.048 221 T CA -0.637 61.437 62.100 -0.042 0.000 1.033 221 T CB 0.211 69.013 68.868 -0.109 0.000 1.010 221 T HN 0.323 nan 8.240 nan 0.000 0.469 222 V N 3.540 123.576 119.914 0.203 0.000 2.384 222 V HA 0.409 4.529 4.120 -0.000 0.000 0.287 222 V C 0.324 176.609 176.094 0.318 0.000 1.020 222 V CA -0.970 61.494 62.300 0.273 0.000 0.850 222 V CB 1.720 33.719 31.823 0.294 0.000 0.987 222 V HN 0.815 nan 8.190 nan 0.000 0.436 223 Q N 3.530 123.514 119.800 0.306 0.000 2.286 223 Q HA 0.295 4.635 4.340 -0.000 0.000 0.267 223 Q C -0.873 175.123 176.000 -0.008 0.000 1.028 223 Q CA -0.256 55.579 55.803 0.053 0.000 0.901 223 Q CB 1.342 30.021 28.738 -0.098 0.000 1.183 223 Q HN 0.617 nan 8.270 nan 0.000 0.392 224 V N 8.401 128.286 119.914 -0.049 0.000 2.427 224 V HA 0.170 4.290 4.120 -0.000 0.000 0.268 224 V C -1.991 174.066 176.094 -0.062 0.000 1.046 224 V CA -1.548 60.745 62.300 -0.013 0.000 0.970 224 V CB 0.758 32.589 31.823 0.013 0.000 1.001 224 V HN 0.838 nan 8.190 nan 0.000 0.476 225 P HA 0.071 nan 4.420 nan 0.000 0.259 225 P C 0.918 178.190 177.300 -0.046 0.000 1.155 225 P CA 1.983 65.060 63.100 -0.038 0.000 0.759 225 P CB 0.111 31.807 31.700 -0.007 0.000 0.753 226 G N 3.860 112.622 108.800 -0.065 0.000 2.866 226 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.274 226 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.274 226 G C 0.610 175.462 174.900 -0.080 0.000 1.413 226 G CA 0.503 45.570 45.100 -0.055 0.000 0.997 226 G HN 1.094 nan 8.290 nan 0.000 0.559 227 A N -0.149 122.638 122.820 -0.055 0.000 2.771 227 A HA 0.471 4.791 4.320 -0.000 0.000 0.294 227 A C 1.910 179.465 177.584 -0.048 0.000 1.500 227 A CA 2.045 54.050 52.037 -0.052 0.000 0.829 227 A CB -1.647 17.301 19.000 -0.086 0.000 0.998 227 A HN 3.151 nan 8.150 nan 0.000 0.526 228 G N -2.189 106.590 108.800 -0.035 0.000 2.312 228 G HA2 0.563 4.523 3.960 -0.000 0.000 0.322 228 G HA3 0.563 4.523 3.960 -0.000 0.000 0.322 228 G C -0.624 174.264 174.900 -0.020 0.000 1.645 228 G CA 0.090 45.177 45.100 -0.022 0.000 0.919 228 G HN 1.655 nan 8.290 nan 0.000 0.699 229 R N 0.906 121.401 120.500 -0.008 0.000 2.893 229 R HA 0.432 4.772 4.340 -0.000 0.000 0.279 229 R C 0.516 176.813 176.300 -0.005 0.000 1.076 229 R CA -0.097 56.000 56.100 -0.005 0.000 1.203 229 R CB -0.406 29.895 30.300 0.001 0.000 1.137 229 R HN 0.874 nan 8.270 nan 0.000 0.541 230 D N -1.149 119.250 120.400 -0.002 0.000 2.531 230 D HA 0.288 4.928 4.640 -0.000 0.000 0.239 230 D C 0.907 177.211 176.300 0.007 0.000 1.144 230 D CA 0.654 54.655 54.000 0.001 0.000 0.869 230 D CB 0.309 41.111 40.800 0.003 0.000 1.160 230 D HN 0.788 nan 8.370 nan 0.000 0.484 231 G N 1.528 110.335 108.800 0.011 0.000 2.278 231 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.210 231 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.210 231 G C 0.163 175.078 174.900 0.025 0.000 1.000 231 G CA -0.142 44.969 45.100 0.019 0.000 0.635 231 G HN 1.365 nan 8.290 nan 0.000 0.495 232 A N 1.368 124.199 122.820 0.018 0.000 2.522 232 A HA 0.796 5.116 4.320 -0.000 0.000 0.285 232 A C -2.795 174.788 177.584 -0.002 0.000 1.198 232 A CA -1.044 51.009 52.037 0.025 0.000 0.742 232 A CB 1.924 20.939 19.000 0.024 0.000 1.176 232 A HN 0.195 nan 8.150 nan 0.000 0.444 233 P HA 0.559 nan 4.420 nan 0.000 0.286 233 P C 0.118 177.277 177.300 -0.234 0.000 1.261 233 P CA -0.085 62.921 63.100 -0.156 0.000 0.821 233 P CB 1.942 33.536 31.700 -0.175 0.000 1.013 234 G N 1.240 109.795 108.800 -0.407 0.000 2.452 234 G HA2 0.680 4.640 3.960 -0.000 0.000 0.324 234 G HA3 0.680 4.640 3.960 -0.000 0.000 0.324 234 G C -1.475 173.113 174.900 -0.520 0.000 1.214 234 G CA -0.455 44.483 45.100 -0.270 0.000 0.947 234 G HN 0.287 nan 8.290 nan 0.000 0.478 235 F N -0.005 119.973 119.950 0.046 0.000 2.654 235 F HA 0.774 5.301 4.527 -0.000 0.000 0.334 235 F C 0.493 176.337 175.800 0.073 0.000 1.078 235 F CA -1.111 56.923 58.000 0.058 0.000 0.986 235 F CB 2.438 41.466 39.000 0.046 0.000 1.362 235 F HN 0.494 nan 8.300 nan 0.000 0.498 236 S N 0.714 116.601 115.700 0.311 0.000 2.521 236 S HA 0.684 5.154 4.470 -0.000 0.000 0.295 236 S C -1.482 173.272 174.600 0.257 0.000 1.098 236 S CA -0.792 57.559 58.200 0.253 0.000 0.999 236 S CB 1.086 64.435 63.200 0.248 0.000 1.034 236 S HN 0.603 nan 8.310 nan 0.000 0.483 237 K N 3.258 123.788 120.400 0.216 0.000 2.426 237 K HA 0.608 4.928 4.320 -0.000 0.000 0.254 237 K C -1.262 175.466 176.600 0.213 0.000 0.936 237 K CA -0.566 55.793 56.287 0.121 0.000 0.801 237 K CB 1.446 33.972 32.500 0.044 0.000 1.139 237 K HN 0.674 nan 8.250 nan 0.000 0.424 238 F N -0.532 119.468 119.950 0.083 0.000 2.643 238 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 238 F C -0.918 174.964 175.800 0.138 0.000 1.096 238 F CA -1.329 56.712 58.000 0.069 0.000 0.953 238 F CB 1.509 40.527 39.000 0.030 0.000 1.345 238 F HN 0.386 nan 8.300 nan 0.000 0.468 239 R N 2.320 122.967 120.500 0.245 0.000 2.686 239 R HA 0.800 5.140 4.340 -0.000 0.000 0.286 239 R C -2.423 173.985 176.300 0.181 0.000 0.969 239 R CA -0.690 55.504 56.100 0.156 0.000 0.898 239 R CB 1.946 32.267 30.300 0.035 0.000 1.183 239 R HN 0.754 nan 8.270 nan 0.000 0.456 240 L N 1.720 123.064 121.223 0.202 0.000 2.388 240 L HA 0.510 4.850 4.340 -0.000 0.000 0.264 240 L C -0.814 175.913 176.870 -0.239 0.000 0.998 240 L CA -0.558 54.298 54.840 0.027 0.000 0.817 240 L CB 2.414 44.628 42.059 0.259 0.000 1.338 240 L HN 0.781 nan 8.230 nan 0.000 0.414 241 S N 2.107 117.552 115.700 -0.425 0.000 2.482 241 S HA 0.829 5.299 4.470 -0.000 0.000 0.303 241 S C -1.233 172.980 174.600 -0.645 0.000 1.091 241 S CA -0.570 57.395 58.200 -0.392 0.000 1.057 241 S CB 1.379 64.485 63.200 -0.156 0.000 1.031 241 S HN 0.333 nan 8.310 nan 0.000 0.485 242 Y N 0.174 120.455 120.300 -0.031 0.000 2.570 242 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 242 Y C -0.613 175.197 175.900 -0.150 0.000 1.014 242 Y CA -1.333 56.731 58.100 -0.060 0.000 1.063 242 Y CB 0.972 39.443 38.460 0.018 0.000 1.272 242 Y HN 0.731 nan 8.280 nan 0.000 0.477 243 Y N 4.925 125.150 120.300 -0.126 0.000 2.327 243 Y HA 0.410 4.960 4.550 -0.000 0.000 0.336 243 Y C -2.427 173.086 175.900 -0.645 0.000 1.035 243 Y CA -2.883 55.016 58.100 -0.335 0.000 1.165 243 Y CB 1.329 39.604 38.460 -0.308 0.000 1.181 243 Y HN 0.270 nan 8.280 nan 0.000 0.494 244 P HA 0.074 nan 4.420 nan 0.000 0.268 244 P C -1.366 175.565 177.300 -0.614 0.000 1.541 244 P CA 0.268 62.712 63.100 -1.092 0.000 1.093 244 P CB -0.441 30.898 31.700 -0.603 0.000 1.551 245 H N 1.390 120.294 119.070 -0.278 0.000 2.878 245 H HA 0.141 4.697 4.556 -0.000 0.000 0.290 245 H C 0.461 175.815 175.328 0.043 0.000 1.065 245 H CA -0.009 56.091 56.048 0.087 0.000 1.477 245 H CB 0.164 29.987 29.762 0.101 0.000 1.484 245 H HN 0.392 nan 8.280 nan 0.000 0.504 246 C N 4.749 124.170 119.300 0.203 0.000 2.601 246 C HA -0.048 4.412 4.460 -0.000 0.000 0.409 246 C C 2.009 177.086 174.990 0.146 0.000 1.293 246 C CA -0.457 58.658 59.018 0.161 0.000 2.101 246 C CB -0.162 27.655 27.740 0.128 0.000 2.639 246 C HN 0.860 nan 8.230 nan 0.000 0.592 247 L N 5.278 126.548 121.223 0.079 0.000 1.965 247 L HA -0.213 4.127 4.340 -0.000 0.000 0.226 247 L C 2.504 179.452 176.870 0.130 0.000 1.083 247 L CA 2.901 57.751 54.840 0.017 0.000 0.790 247 L CB -1.398 40.405 42.059 -0.426 0.000 0.898 247 L HN 0.822 nan 8.230 nan 0.000 0.439 248 A N -1.402 121.462 122.820 0.074 0.000 1.915 248 A HA -0.365 3.955 4.320 -0.000 0.000 0.220 248 A C 2.559 180.204 177.584 0.101 0.000 1.198 248 A CA 3.071 55.160 52.037 0.086 0.000 0.647 248 A CB -1.527 17.515 19.000 0.071 0.000 0.825 248 A HN 0.694 nan 8.150 nan 0.000 0.456 249 S N -1.997 113.782 115.700 0.132 0.000 2.356 249 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 249 S C 1.788 176.454 174.600 0.110 0.000 1.032 249 S CA 1.618 59.898 58.200 0.135 0.000 1.005 249 S CB -0.521 62.800 63.200 0.202 0.000 0.867 249 S HN 0.545 nan 8.310 nan 0.000 0.449 250 F N 2.115 122.076 119.950 0.018 0.000 2.102 250 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 250 F C 2.545 178.213 175.800 -0.220 0.000 1.105 250 F CA 2.087 60.010 58.000 -0.128 0.000 1.239 250 F CB -0.986 37.943 39.000 -0.119 0.000 0.991 250 F HN 0.192 nan 8.300 nan 0.000 0.474 251 T N -0.221 114.386 114.554 0.090 0.000 2.653 251 T HA -0.325 4.025 4.350 -0.000 0.000 0.268 251 T C 1.882 176.416 174.700 -0.278 0.000 1.035 251 T CA 1.916 63.949 62.100 -0.112 0.000 1.154 251 T CB -0.474 68.409 68.868 0.025 0.000 0.862 251 T HN 0.479 nan 8.240 nan 0.000 0.441 252 E N 0.063 120.174 120.200 -0.148 0.000 2.051 252 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 252 E C 2.210 178.701 176.600 -0.183 0.000 0.991 252 E CA 0.839 57.160 56.400 -0.131 0.000 0.799 252 E CB -0.163 29.506 29.700 -0.053 0.000 0.748 252 E HN 0.211 nan 8.360 nan 0.000 0.449 253 L N 0.814 121.888 121.223 -0.249 0.000 1.955 253 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 253 L C 2.594 179.217 176.870 -0.412 0.000 1.072 253 L CA 1.563 56.211 54.840 -0.321 0.000 0.755 253 L CB -1.134 40.669 42.059 -0.426 0.000 0.888 253 L HN 0.162 nan 8.230 nan 0.000 0.432 254 V N -0.672 118.850 119.914 -0.653 0.000 2.332 254 V HA -0.366 3.754 4.120 -0.000 0.000 0.248 254 V C 2.532 178.560 176.094 -0.109 0.000 1.055 254 V CA 2.057 64.058 62.300 -0.498 0.000 1.038 254 V CB -0.242 31.248 31.823 -0.556 0.000 0.651 254 V HN 0.643 nan 8.190 nan 0.000 0.450 255 Q N -0.531 119.184 119.800 -0.141 0.000 2.050 255 Q HA -0.284 4.056 4.340 -0.000 0.000 0.202 255 Q C 2.279 178.310 176.000 0.052 0.000 0.980 255 Q CA 2.109 57.904 55.803 -0.012 0.000 0.840 255 Q CB -0.290 28.373 28.738 -0.126 0.000 0.898 255 Q HN 0.863 nan 8.270 nan 0.000 0.424 256 E N 0.539 120.713 120.200 -0.043 0.000 2.160 256 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 256 E C 1.787 178.360 176.600 -0.045 0.000 0.991 256 E CA 0.917 57.296 56.400 -0.035 0.000 0.810 256 E CB -0.069 29.592 29.700 -0.064 0.000 0.742 256 E HN 0.305 nan 8.360 nan 0.000 0.466 257 A N 0.214 122.970 122.820 -0.106 0.000 2.024 257 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 257 A C 1.469 178.871 177.584 -0.303 0.000 1.164 257 A CA 0.955 52.848 52.037 -0.239 0.000 0.643 257 A CB -0.589 18.177 19.000 -0.390 0.000 0.806 257 A HN 0.379 nan 8.150 nan 0.000 0.451 258 F N -0.755 119.153 119.950 -0.070 0.000 2.693 258 F HA 0.353 4.880 4.527 -0.000 0.000 0.303 258 F C 1.743 177.528 175.800 -0.025 0.000 1.097 258 F CA 0.416 58.394 58.000 -0.038 0.000 1.330 258 F CB 0.061 39.044 39.000 -0.028 0.000 1.067 258 F HN 0.311 nan 8.300 nan 0.000 0.565 259 G N 0.535 109.391 108.800 0.094 0.000 2.225 259 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.267 259 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.267 259 G C 1.380 176.323 174.900 0.071 0.000 1.024 259 G CA 0.282 45.417 45.100 0.058 0.000 0.784 259 G HN 1.108 nan 8.290 nan 0.000 0.507 260 G N -1.401 107.454 108.800 0.091 0.000 2.212 260 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.266 260 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.266 260 G C 0.662 175.598 174.900 0.061 0.000 0.978 260 G CA 0.788 45.925 45.100 0.062 0.000 0.632 260 G HN 1.114 nan 8.290 nan 0.000 0.537 261 R N 0.844 121.399 120.500 0.092 0.000 3.266 261 R HA 0.532 4.872 4.340 -0.000 0.000 0.224 261 R C 0.657 176.982 176.300 0.041 0.000 1.525 261 R CA 0.559 56.702 56.100 0.071 0.000 1.364 261 R CB -1.279 29.074 30.300 0.089 0.000 1.276 261 R HN 1.137 nan 8.270 nan 0.000 0.660 262 C N -1.634 117.647 119.300 -0.032 0.000 3.211 262 C HA 0.469 4.929 4.460 -0.000 0.000 0.350 262 C C -1.303 173.627 174.990 -0.100 0.000 1.413 262 C CA -1.105 57.815 59.018 -0.165 0.000 1.203 262 C CB 1.724 29.190 27.740 -0.456 0.000 1.506 262 C HN 0.580 nan 8.230 nan 0.000 0.448 263 Q N 0.726 120.449 119.800 -0.127 0.000 2.320 263 Q HA 0.495 4.835 4.340 -0.000 0.000 0.268 263 Q C -0.981 175.002 176.000 -0.029 0.000 1.023 263 Q CA -0.078 55.699 55.803 -0.043 0.000 0.744 263 Q CB 0.883 29.603 28.738 -0.030 0.000 1.246 263 Q HN 0.814 nan 8.270 nan 0.000 0.462 264 H N 1.447 120.485 119.070 -0.054 0.000 2.479 264 H HA 0.731 5.287 4.556 -0.000 0.000 0.335 264 H C -1.033 174.314 175.328 0.031 0.000 1.142 264 H CA 0.002 56.042 56.048 -0.014 0.000 1.234 264 H CB 1.581 31.353 29.762 0.016 0.000 1.503 264 H HN 0.722 nan 8.280 nan 0.000 0.510 265 S N 3.313 118.550 115.700 -0.771 0.000 2.567 265 S HA 0.436 4.906 4.470 -0.000 0.000 0.270 265 S C -1.568 172.702 174.600 -0.550 0.000 1.152 265 S CA -0.599 57.336 58.200 -0.441 0.000 0.835 265 S CB 1.389 64.505 63.200 -0.141 0.000 1.115 265 S HN 0.603 nan 8.310 nan 0.000 0.459 266 V N 2.672 122.419 119.914 -0.278 0.000 2.888 266 V HA 0.801 4.921 4.120 -0.000 0.000 0.309 266 V C -1.791 174.225 176.094 -0.130 0.000 1.114 266 V CA -0.883 61.246 62.300 -0.283 0.000 0.940 266 V CB 1.475 33.077 31.823 -0.367 0.000 1.021 266 V HN 1.080 nan 8.190 nan 0.000 0.426 267 L N 5.274 126.365 121.223 -0.220 0.000 2.322 267 L HA 0.859 5.199 4.340 -0.000 0.000 0.269 267 L C 1.412 178.152 176.870 -0.216 0.000 1.012 267 L CA -0.116 54.617 54.840 -0.178 0.000 0.815 267 L CB 1.437 43.281 42.059 -0.358 0.000 1.295 267 L HN 0.743 nan 8.230 nan 0.000 0.438 268 G N -0.479 108.268 108.800 -0.087 0.000 2.707 268 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.204 268 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.204 268 G C 0.059 174.747 174.900 -0.353 0.000 1.435 268 G CA 0.383 45.371 45.100 -0.185 0.000 0.890 268 G HN 0.670 nan 8.290 nan 0.000 0.552 269 D N -0.097 120.193 120.400 -0.182 0.000 3.163 269 D HA 0.394 5.034 4.640 -0.000 0.000 0.284 269 D C -0.270 175.939 176.300 -0.151 0.000 1.368 269 D CA -0.582 53.291 54.000 -0.211 0.000 0.895 269 D CB -0.404 40.402 40.800 0.011 0.000 1.061 269 D HN 0.265 nan 8.370 nan 0.000 0.496 270 F N -0.350 119.353 119.950 -0.413 0.000 2.737 270 F HA -0.288 4.239 4.527 -0.000 0.000 0.288 270 F C 0.480 176.006 175.800 -0.457 0.000 0.708 270 F CA 0.463 58.081 58.000 -0.635 0.000 1.483 270 F CB -0.803 37.870 39.000 -0.544 0.000 1.745 270 F HN 0.017 nan 8.300 nan 0.000 0.354 271 K N -0.606 119.684 120.400 -0.184 0.000 2.395 271 K HA 0.645 4.965 4.320 -0.000 0.000 0.247 271 K C -2.742 173.823 176.600 -0.059 0.000 0.973 271 K CA -2.083 54.139 56.287 -0.108 0.000 0.828 271 K CB 0.996 33.413 32.500 -0.140 0.000 1.272 271 K HN -0.331 nan 8.250 nan 0.000 0.439 272 P HA 0.010 nan 4.420 nan 0.000 0.267 272 P C -1.119 176.236 177.300 0.091 0.000 1.200 272 P CA 0.153 63.273 63.100 0.032 0.000 0.772 272 P CB 0.140 31.853 31.700 0.021 0.000 0.855 273 Y N 2.880 123.178 120.300 -0.004 0.000 2.338 273 Y HA 0.533 5.083 4.550 -0.000 0.000 0.333 273 Y C -0.420 175.513 175.900 0.053 0.000 0.968 273 Y CA -0.897 57.229 58.100 0.044 0.000 1.123 273 Y CB 1.485 40.000 38.460 0.092 0.000 1.165 273 Y HN 0.227 nan 8.280 nan 0.000 0.452 274 R N 7.078 127.185 120.500 -0.655 0.000 2.476 274 R HA 0.438 4.778 4.340 -0.000 0.000 0.305 274 R C -2.834 173.033 176.300 -0.721 0.000 0.965 274 R CA -2.082 53.723 56.100 -0.491 0.000 0.867 274 R CB 1.558 31.726 30.300 -0.221 0.000 1.176 274 R HN 0.463 nan 8.270 nan 0.000 0.447 275 P HA 0.001 nan 4.420 nan 0.000 0.264 275 P C 0.624 177.841 177.300 -0.137 0.000 1.183 275 P CA 0.918 63.875 63.100 -0.240 0.000 0.763 275 P CB 0.750 32.447 31.700 -0.006 0.000 0.807 276 G N 1.404 110.171 108.800 -0.055 0.000 2.195 276 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 276 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 276 G C 0.170 175.049 174.900 -0.034 0.000 0.984 276 G CA 0.195 45.283 45.100 -0.020 0.000 0.633 276 G HN 0.779 nan 8.290 nan 0.000 0.525 277 Q N 0.282 120.029 119.800 -0.089 0.000 2.361 277 Q HA 0.646 4.986 4.340 -0.000 0.000 0.276 277 Q C 1.657 177.666 176.000 0.015 0.000 1.022 277 Q CA 0.638 56.408 55.803 -0.054 0.000 0.898 277 Q CB 1.000 29.676 28.738 -0.104 0.000 1.246 277 Q HN 1.013 nan 8.270 nan 0.000 0.410 278 A N 3.667 126.507 122.820 0.032 0.000 1.852 278 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 278 A C 0.675 178.303 177.584 0.074 0.000 1.215 278 A CA 1.387 53.453 52.037 0.049 0.000 0.641 278 A CB -1.161 17.869 19.000 0.050 0.000 0.838 278 A HN 0.872 nan 8.150 nan 0.000 0.450 279 Y N 0.362 120.647 120.300 -0.026 0.000 2.805 279 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 279 Y C -0.292 175.590 175.900 -0.029 0.000 1.241 279 Y CA 0.146 58.223 58.100 -0.038 0.000 1.546 279 Y CB 0.387 38.822 38.460 -0.042 0.000 1.248 279 Y HN 0.069 nan 8.280 nan 0.000 0.559 280 V N 9.982 129.503 119.914 -0.656 0.000 2.318 280 V HA 0.245 4.365 4.120 -0.000 0.000 0.271 280 V C -1.887 173.605 176.094 -1.003 0.000 1.030 280 V CA -1.811 60.136 62.300 -0.588 0.000 0.844 280 V CB 0.669 32.213 31.823 -0.465 0.000 1.015 280 V HN 0.709 nan 8.190 nan 0.000 0.460 281 P HA 0.148 nan 4.420 nan 0.000 0.272 281 P C 0.459 177.297 177.300 -0.770 0.000 1.223 281 P CA -0.225 62.425 63.100 -0.750 0.000 0.784 281 P CB 1.266 32.572 31.700 -0.655 0.000 0.923 282 C N 0.354 119.270 119.300 -0.639 0.000 2.512 282 C HA 0.153 4.613 4.460 -0.000 0.000 0.276 282 C C 0.775 175.190 174.990 -0.957 0.000 1.368 282 C CA 0.477 59.052 59.018 -0.737 0.000 1.755 282 C CB -1.214 26.150 27.740 -0.628 0.000 2.008 282 C HN 0.513 nan 8.230 nan 0.000 0.511 283 Y N -2.054 117.929 120.300 -0.528 0.000 2.605 283 Y HA 0.570 5.120 4.550 -0.000 0.000 0.343 283 Y C -0.520 174.916 175.900 -0.774 0.000 1.036 283 Y CA -1.061 56.745 58.100 -0.491 0.000 1.065 283 Y CB 1.058 39.318 38.460 -0.333 0.000 1.288 283 Y HN -0.080 nan 8.280 nan 0.000 0.481 284 F N 2.887 122.608 119.950 -0.382 0.000 2.496 284 F HA 0.443 4.970 4.527 -0.000 0.000 0.341 284 F C -0.861 174.522 175.800 -0.695 0.000 1.134 284 F CA -0.870 56.748 58.000 -0.638 0.000 0.968 284 F CB 1.058 39.596 39.000 -0.770 0.000 1.205 284 F HN 0.121 nan 8.300 nan 0.000 0.436 285 I N 4.147 124.408 120.570 -0.517 0.000 2.312 285 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 285 I C 0.133 176.018 176.117 -0.387 0.000 1.031 285 I CA -0.417 60.575 61.300 -0.513 0.000 1.293 285 I CB 0.284 37.741 38.000 -0.905 0.000 1.403 285 I HN 0.515 nan 8.210 nan 0.000 0.484 286 H N 5.474 124.462 119.070 -0.137 0.000 2.562 286 H HA 0.414 4.970 4.556 -0.000 0.000 0.314 286 H C -0.569 174.758 175.328 -0.000 0.000 1.079 286 H CA -0.454 55.586 56.048 -0.014 0.000 1.349 286 H CB 2.322 32.223 29.762 0.233 0.000 1.432 286 H HN 0.258 nan 8.280 nan 0.000 0.479 287 V N 5.998 125.920 119.914 0.015 0.000 2.357 287 V HA 0.182 4.302 4.120 -0.000 0.000 0.284 287 V C -0.163 175.900 176.094 -0.050 0.000 1.018 287 V CA -0.668 61.659 62.300 0.045 0.000 0.841 287 V CB 1.635 33.528 31.823 0.117 0.000 0.991 287 V HN 0.492 nan 8.190 nan 0.000 0.437 288 L N 4.567 125.758 121.223 -0.053 0.000 2.365 288 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 288 L C -0.199 176.494 176.870 -0.296 0.000 1.000 288 L CA -0.463 54.249 54.840 -0.212 0.000 0.819 288 L CB 1.995 43.833 42.059 -0.369 0.000 1.284 288 L HN 0.650 nan 8.230 nan 0.000 0.418 289 K N 3.563 123.769 120.400 -0.322 0.000 2.507 289 K HA 0.245 4.565 4.320 -0.000 0.000 0.253 289 K C -0.375 176.074 176.600 -0.252 0.000 0.969 289 K CA -0.605 55.535 56.287 -0.245 0.000 0.908 289 K CB 1.437 33.845 32.500 -0.154 0.000 1.127 289 K HN 0.538 nan 8.250 nan 0.000 0.437 290 K N 2.162 122.436 120.400 -0.210 0.000 2.436 290 K HA -0.027 4.293 4.320 -0.000 0.000 0.275 290 K C 0.777 177.369 176.600 -0.013 0.000 0.999 290 K CA 0.751 56.992 56.287 -0.077 0.000 0.980 290 K CB 0.722 33.306 32.500 0.141 0.000 0.919 290 K HN 0.772 nan 8.250 nan 0.000 0.484 291 T N -0.123 114.437 114.554 0.010 0.000 2.987 291 T HA 0.267 4.617 4.350 -0.000 0.000 0.248 291 T C 0.695 175.419 174.700 0.040 0.000 0.997 291 T CA 0.201 62.314 62.100 0.022 0.000 1.013 291 T CB 0.509 69.384 68.868 0.012 0.000 1.077 291 T HN 0.537 nan 8.240 nan 0.000 0.483 292 G N 0.000 108.833 108.800 0.055 0.000 5.446 292 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 292 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 292 G CA 0.000 45.133 45.100 0.055 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925