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_A 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.307 62.300 0.011 0.000 1.235 1 V CB 0.000 31.829 31.823 0.009 0.000 1.184 2 D N 2.770 123.179 120.400 0.015 0.000 3.812 2 D HA -0.312 4.328 4.640 -0.000 0.000 0.480 2 D C 0.909 177.221 176.300 0.019 0.000 0.535 2 D CA 3.278 57.289 54.000 0.018 0.000 1.173 2 D CB -0.277 40.539 40.800 0.026 0.000 0.308 2 D HN 1.203 nan 8.370 nan 0.000 0.237 3 S N -3.245 112.472 115.700 0.029 0.000 2.682 3 S HA 0.445 4.915 4.470 -0.000 0.000 0.280 3 S C 0.356 174.987 174.600 0.050 0.000 1.207 3 S CA -0.406 57.812 58.200 0.030 0.000 0.987 3 S CB 0.300 63.512 63.200 0.019 0.000 1.263 3 S HN 0.925 nan 8.310 nan 0.000 0.494 4 V N -0.999 118.948 119.914 0.054 0.000 5.164 4 V HA 0.615 4.735 4.120 -0.000 0.000 0.266 4 V C 0.096 176.288 176.094 0.163 0.000 1.222 4 V CA -0.017 62.337 62.300 0.089 0.000 0.667 4 V CB -0.535 31.330 31.823 0.070 0.000 1.200 4 V HN 1.036 nan 8.190 nan 0.000 0.347 5 Y N -0.694 119.606 120.300 -0.000 0.000 2.492 5 Y HA 0.765 5.315 4.550 -0.000 0.000 0.346 5 Y C -0.025 175.875 175.900 -0.001 0.000 0.997 5 Y CA -0.965 57.134 58.100 -0.000 0.000 1.025 5 Y CB 1.897 40.358 38.460 -0.000 0.000 1.263 5 Y HN 0.595 nan 8.280 nan 0.000 0.454 6 R N 0.569 120.761 120.500 -0.513 0.000 2.922 6 R HA 0.607 4.947 4.340 -0.000 0.000 0.256 6 R C -0.205 175.842 176.300 -0.422 0.000 1.138 6 R CA -0.273 55.636 56.100 -0.318 0.000 0.995 6 R CB 1.796 31.971 30.300 -0.209 0.000 1.226 6 R HN 0.720 nan 8.270 nan 0.000 0.481 7 T N -1.446 112.993 114.554 -0.191 0.000 3.125 7 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 7 T C 0.398 175.041 174.700 -0.094 0.000 0.981 7 T CA -0.245 61.781 62.100 -0.124 0.000 1.069 7 T CB 0.072 68.922 68.868 -0.030 0.000 1.091 7 T HN 0.487 nan 8.240 nan 0.000 0.460 8 R N 1.318 121.774 120.500 -0.074 0.000 2.541 8 R HA 0.801 5.141 4.340 -0.000 0.000 0.263 8 R C -0.426 175.836 176.300 -0.065 0.000 1.112 8 R CA -0.559 55.508 56.100 -0.055 0.000 1.170 8 R CB 0.505 30.783 30.300 -0.038 0.000 1.167 8 R HN -0.045 nan 8.270 nan 0.000 0.582 9 S N -0.484 115.186 115.700 -0.049 0.000 2.766 9 S HA 0.396 4.865 4.470 -0.000 0.000 0.307 9 S C 0.103 174.681 174.600 -0.037 0.000 1.121 9 S CA -0.890 57.282 58.200 -0.047 0.000 0.980 9 S CB 1.037 64.212 63.200 -0.041 0.000 1.159 9 S HN 0.536 nan 8.310 nan 0.000 0.546 10 L N 1.230 122.433 121.223 -0.033 0.000 2.984 10 L HA 0.400 4.740 4.340 -0.000 0.000 0.246 10 L C 1.086 177.942 176.870 -0.023 0.000 1.268 10 L CA -0.006 54.818 54.840 -0.027 0.000 1.054 10 L CB 0.107 42.151 42.059 -0.026 0.000 1.393 10 L HN 0.868 nan 8.230 nan 0.000 0.532 11 G N -1.349 107.437 108.800 -0.023 0.000 2.453 11 G HA2 0.120 4.080 3.960 -0.000 0.000 0.184 11 G HA3 0.120 4.080 3.960 -0.000 0.000 0.184 11 G C 0.342 175.231 174.900 -0.019 0.000 1.342 11 G CA 0.419 45.507 45.100 -0.021 0.000 0.771 11 G HN 0.029 nan 8.290 nan 0.000 0.956 12 V N 0.101 120.003 119.914 -0.020 0.000 3.096 12 V HA 0.670 4.790 4.120 -0.000 0.000 0.306 12 V C 0.569 176.655 176.094 -0.013 0.000 1.088 12 V CA -0.655 61.635 62.300 -0.018 0.000 1.129 12 V CB 0.999 32.810 31.823 -0.020 0.000 1.014 12 V HN 0.563 nan 8.190 nan 0.000 0.486 13 A N 2.870 125.685 122.820 -0.008 0.000 2.302 13 A HA 0.714 5.034 4.320 -0.000 0.000 0.295 13 A C 1.061 178.642 177.584 -0.005 0.000 1.235 13 A CA -0.004 52.031 52.037 -0.004 0.000 0.876 13 A CB 0.530 19.533 19.000 0.005 0.000 1.133 13 A HN 1.808 nan 8.150 nan 0.000 0.533 14 A N 2.729 125.544 122.820 -0.008 0.000 2.251 14 A HA 0.401 4.721 4.320 -0.000 0.000 0.209 14 A C 0.750 178.329 177.584 -0.008 0.000 1.187 14 A CA 0.788 52.819 52.037 -0.009 0.000 0.823 14 A CB -0.608 18.385 19.000 -0.011 0.000 0.846 14 A HN 1.021 nan 8.150 nan 0.000 0.486 15 E N -2.401 117.796 120.200 -0.005 0.000 3.931 15 E HA -0.169 4.181 4.350 -0.000 0.000 0.221 15 E C 0.525 177.119 176.600 -0.010 0.000 1.488 15 E CA 1.113 57.510 56.400 -0.006 0.000 2.372 15 E CB -1.361 28.336 29.700 -0.005 0.000 2.116 15 E HN 0.834 nan 8.360 nan 0.000 0.464 16 G N -0.123 108.669 108.800 -0.013 0.000 4.613 16 G HA2 0.473 4.433 3.960 -0.000 0.000 0.232 16 G HA3 0.473 4.433 3.960 -0.000 0.000 0.232 16 G C -0.661 174.226 174.900 -0.022 0.000 0.947 16 G CA -0.213 44.877 45.100 -0.016 0.000 0.715 16 G HN 0.548 nan 8.290 nan 0.000 0.518 17 I N 0.300 120.855 120.570 -0.026 0.000 7.772 17 I HA -0.113 4.057 4.170 -0.000 0.000 0.126 17 I C -2.408 173.686 176.117 -0.038 0.000 1.801 17 I CA -0.050 61.228 61.300 -0.036 0.000 2.133 17 I CB -1.671 36.307 38.000 -0.038 0.000 3.629 17 I HN 0.321 nan 8.210 nan 0.000 0.198 18 P HA 0.340 nan 4.420 nan 0.000 0.247 18 P C -0.356 176.918 177.300 -0.043 0.000 1.683 18 P CA -0.126 62.954 63.100 -0.034 0.000 1.143 18 P CB 0.989 32.675 31.700 -0.023 0.000 1.577 19 D N 2.267 122.639 120.400 -0.047 0.000 2.359 19 D HA 0.010 4.650 4.640 -0.000 0.000 0.250 19 D C 1.225 177.509 176.300 -0.026 0.000 1.264 19 D CA 0.110 54.085 54.000 -0.042 0.000 0.911 19 D CB 0.750 41.522 40.800 -0.047 0.000 1.056 19 D HN 0.214 nan 8.370 nan 0.000 0.499 20 Q N 2.509 122.285 119.800 -0.039 0.000 2.368 20 Q HA -0.193 4.147 4.340 -0.000 0.000 0.210 20 Q C 0.370 176.204 176.000 -0.277 0.000 0.982 20 Q CA 1.068 56.775 55.803 -0.160 0.000 0.884 20 Q CB 0.032 28.626 28.738 -0.241 0.000 0.933 20 Q HN 0.697 nan 8.270 nan 0.000 0.460 21 Y N -1.435 118.767 120.300 -0.163 0.000 2.485 21 Y HA 0.303 4.853 4.550 -0.000 0.000 0.260 21 Y C 1.794 177.621 175.900 -0.121 0.000 1.173 21 Y CA -0.029 57.968 58.100 -0.171 0.000 1.252 21 Y CB -0.055 38.250 38.460 -0.257 0.000 1.123 21 Y HN 0.058 nan 8.280 nan 0.000 0.524 22 A N 0.795 123.628 122.820 0.022 0.000 1.940 22 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 22 A C 2.195 179.778 177.584 -0.002 0.000 1.176 22 A CA 2.095 54.131 52.037 -0.002 0.000 0.631 22 A CB -0.629 18.360 19.000 -0.018 0.000 0.814 22 A HN 0.557 nan 8.150 nan 0.000 0.446 23 D N -1.193 119.202 120.400 -0.010 0.000 2.182 23 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 23 D C 1.454 177.760 176.300 0.010 0.000 0.986 23 D CA 2.005 56.005 54.000 -0.002 0.000 0.847 23 D CB -0.702 40.096 40.800 -0.003 0.000 0.942 23 D HN 0.959 nan 8.370 nan 0.000 0.467 24 G N 0.701 109.508 108.800 0.012 0.000 2.225 24 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 24 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 24 G C 1.078 175.988 174.900 0.016 0.000 0.988 24 G CA 0.511 45.632 45.100 0.034 0.000 0.625 24 G HN 0.385 nan 8.290 nan 0.000 0.527 25 E N 0.646 120.839 120.200 -0.010 0.000 2.072 25 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 25 E C 2.904 179.390 176.600 -0.190 0.000 0.985 25 E CA 1.656 58.042 56.400 -0.023 0.000 0.801 25 E CB -0.535 29.197 29.700 0.054 0.000 0.750 25 E HN 0.854 nan 8.360 nan 0.000 0.452 26 A N 1.228 123.822 122.820 -0.377 0.000 1.902 26 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 26 A C 2.411 179.856 177.584 -0.231 0.000 1.181 26 A CA 2.212 53.788 52.037 -0.768 0.000 0.623 26 A CB -0.619 17.987 19.000 -0.657 0.000 0.818 26 A HN 0.298 nan 8.150 nan 0.000 0.443 27 A N -0.323 122.438 122.820 -0.098 0.000 1.858 27 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 27 A C 2.231 179.690 177.584 -0.209 0.000 1.190 27 A CA 1.804 53.783 52.037 -0.096 0.000 0.617 27 A CB -0.591 18.441 19.000 0.055 0.000 0.827 27 A HN 0.549 nan 8.150 nan 0.000 0.443 28 R N -0.193 120.260 120.500 -0.078 0.000 2.133 28 R HA -0.164 4.175 4.340 -0.000 0.000 0.247 28 R C 1.331 177.592 176.300 -0.064 0.000 1.151 28 R CA 2.188 58.264 56.100 -0.039 0.000 0.971 28 R CB -0.284 30.050 30.300 0.057 0.000 0.866 28 R HN 0.582 nan 8.270 nan 0.000 0.447 29 V N -3.938 115.957 119.914 -0.030 0.000 3.276 29 V HA 0.103 4.223 4.120 -0.000 0.000 0.319 29 V C 1.550 177.705 176.094 0.102 0.000 1.427 29 V CA -0.627 61.698 62.300 0.042 0.000 1.102 29 V CB -0.476 31.411 31.823 0.107 0.000 1.020 29 V HN 0.346 nan 8.190 nan 0.000 0.456 30 W N 2.445 123.667 121.300 -0.129 0.000 2.321 30 W HA -0.234 4.426 4.660 -0.000 0.000 0.306 30 W C 2.494 179.076 176.519 0.105 0.000 1.217 30 W CA 2.718 60.070 57.345 0.011 0.000 1.257 30 W CB 0.039 29.472 29.460 -0.045 0.000 1.145 30 W HN 0.566 nan 8.180 nan 0.000 0.509 31 Q N -0.350 119.522 119.800 0.120 0.000 2.112 31 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 31 Q C 1.999 178.022 176.000 0.038 0.000 0.987 31 Q CA 1.290 57.132 55.803 0.065 0.000 0.858 31 Q CB -1.345 27.425 28.738 0.052 0.000 0.905 31 Q HN 0.272 nan 8.270 nan 0.000 0.420 32 L N -0.102 121.158 121.223 0.061 0.000 2.141 32 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 32 L C 2.359 179.297 176.870 0.114 0.000 1.094 32 L CA 1.443 56.333 54.840 0.085 0.000 0.763 32 L CB -1.383 40.742 42.059 0.109 0.000 0.908 32 L HN 0.278 nan 8.230 nan 0.000 0.437 33 Y N -0.487 119.754 120.300 -0.099 0.000 2.200 33 Y HA -0.204 4.346 4.550 -0.000 0.000 0.290 33 Y C 2.531 178.367 175.900 -0.108 0.000 1.137 33 Y CA 1.204 59.198 58.100 -0.176 0.000 1.163 33 Y CB 0.161 38.309 38.460 -0.520 0.000 0.988 33 Y HN 0.057 nan 8.280 nan 0.000 0.518 34 I N -0.191 120.232 120.570 -0.245 0.000 2.252 34 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 34 I C 1.753 177.818 176.117 -0.087 0.000 1.102 34 I CA 1.246 62.438 61.300 -0.179 0.000 1.385 34 I CB -0.763 37.173 38.000 -0.106 0.000 1.064 34 I HN 0.580 nan 8.210 nan 0.000 0.414 35 G N 0.667 109.447 108.800 -0.033 0.000 2.603 35 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.245 35 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.245 35 G C -0.263 174.639 174.900 0.003 0.000 1.195 35 G CA 0.067 45.166 45.100 -0.002 0.000 0.953 35 G HN 0.289 nan 8.290 nan 0.000 0.566 36 D N 1.308 121.706 120.400 -0.002 0.000 2.393 36 D HA 0.475 5.115 4.640 -0.000 0.000 0.232 36 D C 1.904 178.199 176.300 -0.008 0.000 1.192 36 D CA 1.044 55.044 54.000 -0.001 0.000 0.882 36 D CB 0.798 41.594 40.800 -0.006 0.000 1.038 36 D HN 0.651 nan 8.370 nan 0.000 0.499 37 T N 3.169 117.728 114.554 0.007 0.000 2.737 37 T HA -0.239 4.110 4.350 -0.000 0.000 0.269 37 T C 1.768 176.460 174.700 -0.014 0.000 1.040 37 T CA 1.448 63.556 62.100 0.013 0.000 1.142 37 T CB 0.119 69.014 68.868 0.045 0.000 0.861 37 T HN 0.323 nan 8.240 nan 0.000 0.456 38 R N 0.651 121.141 120.500 -0.018 0.000 2.066 38 R HA 0.055 4.395 4.340 -0.000 0.000 0.232 38 R C 3.061 179.321 176.300 -0.067 0.000 1.131 38 R CA 1.539 57.615 56.100 -0.041 0.000 0.955 38 R CB -0.824 29.460 30.300 -0.027 0.000 0.851 38 R HN 0.468 nan 8.270 nan 0.000 0.432 39 S N 0.518 116.188 115.700 -0.051 0.000 2.383 39 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 39 S C 2.038 176.590 174.600 -0.080 0.000 1.030 39 S CA 1.411 59.576 58.200 -0.059 0.000 1.002 39 S CB -0.117 63.061 63.200 -0.037 0.000 0.829 39 S HN 0.315 nan 8.310 nan 0.000 0.467 40 R N -0.140 120.321 120.500 -0.065 0.000 2.075 40 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 40 R C 2.382 178.586 176.300 -0.159 0.000 1.140 40 R CA 2.047 58.115 56.100 -0.053 0.000 0.928 40 R CB -1.348 28.948 30.300 -0.007 0.000 0.834 40 R HN 0.417 nan 8.270 nan 0.000 0.429 41 T N 0.520 114.954 114.554 -0.200 0.000 2.822 41 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 41 T C 1.641 176.015 174.700 -0.543 0.000 1.064 41 T CA 1.213 63.048 62.100 -0.443 0.000 1.131 41 T CB -0.308 68.431 68.868 -0.215 0.000 0.858 41 T HN 0.532 nan 8.240 nan 0.000 0.483 42 A N 1.452 124.082 122.820 -0.318 0.000 1.873 42 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 42 A C 1.159 178.546 177.584 -0.327 0.000 1.193 42 A CA 1.234 53.120 52.037 -0.252 0.000 0.629 42 A CB -0.370 18.537 19.000 -0.154 0.000 0.826 42 A HN 0.661 nan 8.150 nan 0.000 0.447 43 E N -1.268 118.719 120.200 -0.355 0.000 2.408 43 E HA 0.222 4.572 4.350 -0.000 0.000 0.259 43 E C 0.448 176.653 176.600 -0.658 0.000 1.110 43 E CA 0.053 56.266 56.400 -0.312 0.000 0.929 43 E CB -0.021 29.604 29.700 -0.125 0.000 0.971 43 E HN 0.874 nan 8.360 nan 0.000 0.438 44 Y N -0.569 119.481 120.300 -0.416 0.000 4.841 44 Y HA -0.404 4.146 4.550 -0.000 0.000 0.223 44 Y C 1.251 176.962 175.900 -0.315 0.000 1.002 44 Y CA 1.849 59.530 58.100 -0.698 0.000 1.941 44 Y CB -1.783 35.467 38.460 -2.016 0.000 1.588 44 Y HN 0.648 nan 8.280 nan 0.000 0.555 45 K N 1.341 121.444 120.400 -0.496 0.000 2.031 45 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 45 K C 2.408 178.957 176.600 -0.085 0.000 1.049 45 K CA 1.427 57.536 56.287 -0.296 0.000 0.939 45 K CB -0.463 31.854 32.500 -0.305 0.000 0.717 45 K HN 0.520 nan 8.250 nan 0.000 0.438 46 A N 0.779 123.562 122.820 -0.062 0.000 1.883 46 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 46 A C 2.006 179.632 177.584 0.070 0.000 1.186 46 A CA 1.559 53.599 52.037 0.005 0.000 0.624 46 A CB -1.195 17.810 19.000 0.009 0.000 0.822 46 A HN 0.755 nan 8.150 nan 0.000 0.444 47 W N 0.202 121.467 121.300 -0.060 0.000 2.354 47 W HA -0.131 4.529 4.660 -0.000 0.000 0.315 47 W C 1.762 178.303 176.519 0.037 0.000 1.206 47 W CA 1.746 59.097 57.345 0.009 0.000 1.290 47 W CB -0.397 29.094 29.460 0.052 0.000 1.152 47 W HN 0.280 nan 8.180 nan 0.000 0.489 48 L N 0.617 121.968 121.223 0.213 0.000 1.989 48 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 48 L C 2.294 179.048 176.870 -0.193 0.000 1.071 48 L CA 1.910 56.731 54.840 -0.032 0.000 0.749 48 L CB -1.510 40.686 42.059 0.228 0.000 0.890 48 L HN 0.042 nan 8.230 nan 0.000 0.431 49 L N -0.145 121.035 121.223 -0.071 0.000 2.017 49 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 49 L C 2.605 179.457 176.870 -0.029 0.000 1.073 49 L CA 1.998 56.839 54.840 0.001 0.000 0.745 49 L CB -2.177 39.916 42.059 0.057 0.000 0.894 49 L HN 0.419 nan 8.230 nan 0.000 0.432 50 G N -0.672 108.069 108.800 -0.099 0.000 2.446 50 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 50 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 50 G C 1.673 176.472 174.900 -0.170 0.000 1.168 50 G CA 1.000 46.032 45.100 -0.114 0.000 0.771 50 G HN 0.366 nan 8.290 nan 0.000 0.551 51 L N 0.574 121.572 121.223 -0.374 0.000 2.017 51 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 51 L C 2.697 179.493 176.870 -0.125 0.000 1.073 51 L CA 1.372 55.997 54.840 -0.360 0.000 0.745 51 L CB -0.563 40.984 42.059 -0.854 0.000 0.894 51 L HN 0.219 nan 8.230 nan 0.000 0.432 52 L N -0.745 120.386 121.223 -0.153 0.000 2.012 52 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 52 L C 2.815 179.735 176.870 0.084 0.000 1.073 52 L CA 1.677 56.495 54.840 -0.037 0.000 0.748 52 L CB -0.549 41.461 42.059 -0.082 0.000 0.891 52 L HN 0.270 nan 8.230 nan 0.000 0.431 53 R N -0.629 119.927 120.500 0.093 0.000 2.066 53 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 53 R C 2.330 178.633 176.300 0.004 0.000 1.131 53 R CA 1.011 57.144 56.100 0.055 0.000 0.955 53 R CB -0.376 29.947 30.300 0.039 0.000 0.851 53 R HN 0.347 nan 8.270 nan 0.000 0.432 54 Q N 0.352 120.144 119.800 -0.013 0.000 2.248 54 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 54 Q C 0.412 176.294 176.000 -0.196 0.000 0.984 54 Q CA 1.610 57.356 55.803 -0.094 0.000 0.875 54 Q CB 0.086 28.760 28.738 -0.107 0.000 0.910 54 Q HN 0.544 nan 8.270 nan 0.000 0.433 55 H N -1.772 117.257 119.070 -0.068 0.000 2.487 55 H HA 0.277 4.833 4.556 -0.000 0.000 0.290 55 H C 0.386 175.670 175.328 -0.073 0.000 1.081 55 H CA 0.441 56.453 56.048 -0.060 0.000 1.116 55 H CB 0.498 30.222 29.762 -0.064 0.000 1.560 55 H HN 0.345 nan 8.280 nan 0.000 0.548 56 G N 1.063 109.853 108.800 -0.018 0.000 2.386 56 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.295 56 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.295 56 G C -0.168 174.499 174.900 -0.389 0.000 0.979 56 G CA 0.349 45.377 45.100 -0.121 0.000 1.193 56 G HN 0.472 nan 8.290 nan 0.000 0.508 57 C N 1.037 120.146 119.300 -0.319 0.000 2.295 57 C HA 0.681 5.141 4.460 -0.000 0.000 0.331 57 C C 1.208 176.032 174.990 -0.276 0.000 1.280 57 C CA -0.708 58.157 59.018 -0.254 0.000 1.746 57 C CB 0.590 28.330 27.740 -0.000 0.000 2.328 57 C HN 0.671 nan 8.230 nan 0.000 0.521 58 H N 0.266 119.477 119.070 0.234 0.000 2.926 58 H HA 0.202 4.758 4.556 -0.000 0.000 0.249 58 H C 0.522 176.017 175.328 0.278 0.000 0.963 58 H CA -0.053 56.128 56.048 0.221 0.000 1.158 58 H CB 0.306 30.111 29.762 0.073 0.000 1.445 58 H HN 0.485 nan 8.280 nan 0.000 0.452 59 R N 2.147 122.847 120.500 0.333 0.000 2.198 59 R HA 0.438 4.778 4.340 -0.000 0.000 0.339 59 R C -1.055 175.455 176.300 0.350 0.000 1.020 59 R CA -0.286 56.017 56.100 0.339 0.000 0.864 59 R CB 1.298 31.770 30.300 0.286 0.000 1.105 59 R HN -0.108 nan 8.270 nan 0.000 0.463 60 V N 5.600 125.676 119.914 0.270 0.000 2.487 60 V HA 0.326 4.446 4.120 -0.000 0.000 0.298 60 V C -0.694 175.351 176.094 -0.081 0.000 1.028 60 V CA -0.950 61.396 62.300 0.077 0.000 0.860 60 V CB 1.822 33.607 31.823 -0.064 0.000 0.991 60 V HN 0.510 nan 8.190 nan 0.000 0.427 61 L N 3.968 124.975 121.223 -0.360 0.000 2.287 61 L HA 0.687 5.027 4.340 -0.000 0.000 0.287 61 L C -0.584 176.129 176.870 -0.262 0.000 1.022 61 L CA 0.126 54.598 54.840 -0.614 0.000 0.814 61 L CB 1.502 42.698 42.059 -1.438 0.000 1.217 61 L HN 0.669 nan 8.230 nan 0.000 0.420 62 D N 3.514 123.842 120.400 -0.121 0.000 2.412 62 D HA 0.200 4.840 4.640 -0.000 0.000 0.224 62 D C 0.850 177.173 176.300 0.040 0.000 1.093 62 D CA -0.276 53.716 54.000 -0.014 0.000 0.850 62 D CB 1.415 42.246 40.800 0.052 0.000 1.046 62 D HN 0.421 nan 8.370 nan 0.000 0.507 63 V N 1.922 121.882 119.914 0.078 0.000 3.461 63 V HA 0.338 4.458 4.120 -0.000 0.000 0.267 63 V C 1.136 177.478 176.094 0.413 0.000 1.186 63 V CA 0.792 63.236 62.300 0.240 0.000 1.154 63 V CB -0.362 31.614 31.823 0.256 0.000 0.802 63 V HN 0.504 nan 8.190 nan 0.000 0.474 64 A N -1.164 121.819 122.820 0.271 0.000 2.749 64 A HA 0.333 4.653 4.320 -0.000 0.000 0.299 64 A C 1.504 179.163 177.584 0.125 0.000 1.105 64 A CA 0.404 52.605 52.037 0.273 0.000 0.987 64 A CB -0.591 18.586 19.000 0.295 0.000 1.180 64 A HN 0.477 nan 8.150 nan 0.000 0.528 65 C N -0.482 118.880 119.300 0.103 0.000 2.366 65 C HA -0.017 4.443 4.460 -0.000 0.000 0.271 65 C C 2.422 177.453 174.990 0.068 0.000 1.152 65 C CA 2.341 61.421 59.018 0.103 0.000 1.809 65 C CB -1.241 26.558 27.740 0.100 0.000 2.107 65 C HN 1.886 nan 8.230 nan 0.000 0.455 66 G N -0.686 108.087 108.800 -0.045 0.000 2.591 66 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.298 66 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.298 66 G C 0.912 175.789 174.900 -0.038 0.000 1.195 66 G CA 1.814 46.824 45.100 -0.150 0.000 0.989 66 G HN 1.367 nan 8.290 nan 0.000 0.551 67 T N -1.176 113.412 114.554 0.058 0.000 3.107 67 T HA 0.463 4.813 4.350 -0.000 0.000 0.249 67 T C 2.219 177.081 174.700 0.270 0.000 1.096 67 T CA 1.494 63.701 62.100 0.178 0.000 1.012 67 T CB 0.400 69.402 68.868 0.223 0.000 0.977 67 T HN 2.729 nan 8.240 nan 0.000 0.527 68 G N 0.617 109.581 108.800 0.274 0.000 2.179 68 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.220 68 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.220 68 G C 0.900 175.956 174.900 0.259 0.000 0.990 68 G CA 0.030 45.363 45.100 0.388 0.000 0.646 68 G HN 0.454 nan 8.290 nan 0.000 0.517 69 V N 1.330 121.374 119.914 0.218 0.000 2.230 69 V HA -0.341 3.779 4.120 -0.000 0.000 0.256 69 V C 2.383 178.542 176.094 0.108 0.000 1.064 69 V CA 2.876 65.273 62.300 0.163 0.000 1.050 69 V CB -0.489 31.435 31.823 0.169 0.000 0.666 69 V HN 0.505 nan 8.190 nan 0.000 0.457 70 D N -1.022 119.440 120.400 0.103 0.000 2.289 70 D HA -0.016 4.624 4.640 -0.000 0.000 0.207 70 D C 2.353 178.645 176.300 -0.013 0.000 0.966 70 D CA 1.118 55.159 54.000 0.068 0.000 0.868 70 D CB 0.187 41.043 40.800 0.094 0.000 0.943 70 D HN 0.428 nan 8.370 nan 0.000 0.514 71 S N 0.632 116.332 115.700 0.001 0.000 2.357 71 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 71 S C 2.159 176.495 174.600 -0.440 0.000 1.031 71 S CA 0.295 58.426 58.200 -0.114 0.000 0.982 71 S CB 0.065 63.373 63.200 0.180 0.000 0.853 71 S HN 0.194 nan 8.310 nan 0.000 0.458 72 I N 1.528 121.874 120.570 -0.374 0.000 2.163 72 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 72 I C 2.567 178.541 176.117 -0.237 0.000 1.085 72 I CA 1.424 62.482 61.300 -0.403 0.000 1.347 72 I CB -0.315 37.687 38.000 0.003 0.000 1.044 72 I HN 0.369 nan 8.210 nan 0.000 0.408 73 M N 0.633 120.168 119.600 -0.109 0.000 2.080 73 M HA -0.263 4.217 4.480 -0.000 0.000 0.260 73 M C 2.367 178.622 176.300 -0.076 0.000 1.068 73 M CA 2.041 57.305 55.300 -0.060 0.000 1.109 73 M CB -0.190 32.388 32.600 -0.037 0.000 1.342 73 M HN 0.224 nan 8.290 nan 0.000 0.405 74 L N -0.397 120.748 121.223 -0.128 0.000 2.131 74 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 74 L C 2.382 179.238 176.870 -0.023 0.000 1.092 74 L CA 0.875 55.665 54.840 -0.084 0.000 0.759 74 L CB -0.709 41.202 42.059 -0.246 0.000 0.903 74 L HN 0.233 nan 8.230 nan 0.000 0.435 75 V N 0.006 119.729 119.914 -0.318 0.000 2.270 75 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 75 V C 2.341 178.248 176.094 -0.312 0.000 1.043 75 V CA 1.799 63.804 62.300 -0.493 0.000 1.014 75 V CB -0.393 30.727 31.823 -1.172 0.000 0.645 75 V HN 0.472 nan 8.190 nan 0.000 0.447 76 E N -0.298 119.774 120.200 -0.213 0.000 2.160 76 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 76 E C 1.735 178.338 176.600 0.004 0.000 0.991 76 E CA 0.915 57.307 56.400 -0.013 0.000 0.810 76 E CB -0.106 29.641 29.700 0.078 0.000 0.742 76 E HN 0.493 nan 8.360 nan 0.000 0.466 77 E N -0.182 120.043 120.200 0.041 0.000 2.416 77 E HA 0.015 4.365 4.350 -0.000 0.000 0.189 77 E C 0.861 177.435 176.600 -0.043 0.000 1.091 77 E CA 0.426 56.870 56.400 0.074 0.000 0.889 77 E CB 0.267 30.110 29.700 0.237 0.000 1.015 77 E HN 0.411 nan 8.360 nan 0.000 0.479 78 G N 0.863 109.624 108.800 -0.065 0.000 2.143 78 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 78 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 78 G C 0.073 174.845 174.900 -0.213 0.000 0.991 78 G CA 0.061 45.071 45.100 -0.150 0.000 0.689 78 G HN 0.226 nan 8.290 nan 0.000 0.522 79 F N 0.432 120.346 119.950 -0.060 0.000 2.370 79 F HA 0.644 5.171 4.527 -0.000 0.000 0.319 79 F C 1.170 176.954 175.800 -0.026 0.000 1.129 79 F CA 0.022 58.009 58.000 -0.022 0.000 1.109 79 F CB 1.738 40.715 39.000 -0.039 0.000 1.262 79 F HN 0.016 nan 8.300 nan 0.000 0.534 80 S N 2.273 118.122 115.700 0.248 0.000 2.543 80 S HA 0.469 4.939 4.470 -0.000 0.000 0.299 80 S C -0.942 173.783 174.600 0.209 0.000 1.125 80 S CA -0.637 57.670 58.200 0.179 0.000 1.098 80 S CB -0.235 63.070 63.200 0.175 0.000 1.063 80 S HN 0.529 nan 8.310 nan 0.000 0.493 81 V N 4.097 124.100 119.914 0.148 0.000 2.630 81 V HA 0.950 5.070 4.120 -0.000 0.000 0.305 81 V C -0.220 176.041 176.094 0.278 0.000 1.046 81 V CA -0.233 62.155 62.300 0.146 0.000 0.934 81 V CB 1.777 33.599 31.823 -0.002 0.000 1.003 81 V HN 0.772 nan 8.190 nan 0.000 0.451 82 T N 2.728 117.418 114.554 0.227 0.000 2.841 82 T HA 0.709 5.059 4.350 -0.000 0.000 0.285 82 T C -0.473 174.317 174.700 0.150 0.000 0.991 82 T CA -0.279 61.960 62.100 0.232 0.000 0.966 82 T CB 1.313 70.311 68.868 0.217 0.000 0.962 82 T HN 1.102 nan 8.240 nan 0.000 0.438 83 S N 2.868 118.687 115.700 0.199 0.000 2.482 83 S HA 0.802 5.272 4.470 -0.000 0.000 0.303 83 S C 0.070 174.698 174.600 0.046 0.000 1.091 83 S CA -0.776 57.514 58.200 0.151 0.000 1.057 83 S CB 1.412 64.801 63.200 0.316 0.000 1.031 83 S HN 1.250 nan 8.310 nan 0.000 0.485 84 V N -0.960 118.978 119.914 0.039 0.000 3.074 84 V HA 0.893 5.013 4.120 -0.000 0.000 0.314 84 V C -1.046 175.052 176.094 0.007 0.000 1.117 84 V CA -0.681 61.626 62.300 0.012 0.000 1.014 84 V CB 2.088 33.928 31.823 0.028 0.000 1.057 84 V HN 0.934 nan 8.190 nan 0.000 0.438 85 D N 0.379 120.744 120.400 -0.058 0.000 2.720 85 D HA 0.495 5.135 4.640 -0.000 0.000 0.239 85 D C 0.250 176.433 176.300 -0.195 0.000 1.218 85 D CA 0.170 54.092 54.000 -0.130 0.000 0.748 85 D CB 2.447 43.166 40.800 -0.135 0.000 1.387 85 D HN 0.872 nan 8.370 nan 0.000 0.438 86 A N 1.516 124.157 122.820 -0.297 0.000 2.072 86 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 86 A C 1.048 178.501 177.584 -0.219 0.000 1.156 86 A CA 0.787 52.662 52.037 -0.270 0.000 0.701 86 A CB 0.073 18.860 19.000 -0.354 0.000 0.816 86 A HN 0.282 nan 8.150 nan 0.000 0.458 87 S N 1.198 116.746 115.700 -0.254 0.000 2.411 87 S HA 0.249 4.719 4.470 -0.000 0.000 0.294 87 S C 0.672 175.175 174.600 -0.162 0.000 1.115 87 S CA -0.075 58.002 58.200 -0.206 0.000 1.071 87 S CB 0.389 63.413 63.200 -0.293 0.000 0.967 87 S HN 0.468 nan 8.310 nan 0.000 0.488 88 D N 4.876 125.206 120.400 -0.118 0.000 2.348 88 D HA -0.056 4.584 4.640 -0.000 0.000 0.216 88 D C 1.210 177.459 176.300 -0.086 0.000 0.970 88 D CA 0.644 54.582 54.000 -0.103 0.000 0.889 88 D CB 0.102 40.846 40.800 -0.093 0.000 0.912 88 D HN 0.450 nan 8.370 nan 0.000 0.524 89 K N -0.329 120.034 120.400 -0.062 0.000 2.167 89 K HA 0.091 4.411 4.320 -0.000 0.000 0.203 89 K C 2.018 178.670 176.600 0.087 0.000 1.052 89 K CA 0.445 56.733 56.287 0.002 0.000 0.956 89 K CB 0.055 32.573 32.500 0.029 0.000 0.735 89 K HN 0.277 nan 8.250 nan 0.000 0.451 90 M N 0.051 119.636 119.600 -0.026 0.000 2.276 90 M HA -0.067 4.413 4.480 -0.000 0.000 0.262 90 M C 2.080 178.411 176.300 0.051 0.000 1.098 90 M CA 0.727 56.013 55.300 -0.025 0.000 1.167 90 M CB -0.536 31.867 32.600 -0.327 0.000 1.337 90 M HN -0.007 nan 8.290 nan 0.000 0.446 91 L N 1.445 122.635 121.223 -0.054 0.000 2.043 91 L HA -0.230 4.109 4.340 -0.000 0.000 0.212 91 L C 2.435 179.272 176.870 -0.056 0.000 1.075 91 L CA 1.906 56.711 54.840 -0.058 0.000 0.752 91 L CB -1.249 40.747 42.059 -0.104 0.000 0.891 91 L HN 0.345 nan 8.230 nan 0.000 0.432 92 K N -1.481 118.860 120.400 -0.098 0.000 2.189 92 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 92 K C 2.033 178.463 176.600 -0.284 0.000 1.046 92 K CA 2.086 58.236 56.287 -0.228 0.000 0.928 92 K CB -0.351 31.947 32.500 -0.337 0.000 0.720 92 K HN 0.335 nan 8.250 nan 0.000 0.458 93 Y N -0.297 119.997 120.300 -0.009 0.000 2.314 93 Y HA 0.127 4.676 4.550 -0.000 0.000 0.294 93 Y C 2.450 178.397 175.900 0.079 0.000 1.119 93 Y CA 0.716 58.842 58.100 0.043 0.000 1.179 93 Y CB -0.250 38.250 38.460 0.067 0.000 1.025 93 Y HN 0.188 nan 8.280 nan 0.000 0.541 94 A N 0.136 123.076 122.820 0.200 0.000 1.902 94 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 94 A C 2.067 179.673 177.584 0.037 0.000 1.181 94 A CA 1.355 53.508 52.037 0.193 0.000 0.623 94 A CB -0.877 18.199 19.000 0.126 0.000 0.818 94 A HN 0.295 nan 8.150 nan 0.000 0.443 95 L N -0.070 121.107 121.223 -0.078 0.000 1.989 95 L HA -0.183 4.157 4.340 -0.000 0.000 0.211 95 L C 2.342 179.234 176.870 0.035 0.000 1.071 95 L CA 2.330 57.107 54.840 -0.105 0.000 0.749 95 L CB -1.316 40.662 42.059 -0.136 0.000 0.890 95 L HN 0.450 nan 8.230 nan 0.000 0.431 96 K N -0.573 119.847 120.400 0.032 0.000 2.089 96 K HA -0.281 4.039 4.320 -0.000 0.000 0.210 96 K C 2.058 178.777 176.600 0.199 0.000 1.048 96 K CA 1.916 58.260 56.287 0.094 0.000 0.926 96 K CB 0.020 32.546 32.500 0.043 0.000 0.714 96 K HN 0.224 nan 8.250 nan 0.000 0.448 97 E N 0.580 120.914 120.200 0.222 0.000 2.028 97 E HA -0.194 4.155 4.350 -0.000 0.000 0.191 97 E C 1.970 178.739 176.600 0.282 0.000 0.988 97 E CA 1.479 58.032 56.400 0.255 0.000 0.799 97 E CB -0.118 29.792 29.700 0.351 0.000 0.755 97 E HN 0.186 nan 8.360 nan 0.000 0.447 98 R N -0.300 120.445 120.500 0.408 0.000 2.103 98 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 98 R C 2.381 178.881 176.300 0.334 0.000 1.142 98 R CA 1.860 58.261 56.100 0.502 0.000 0.960 98 R CB -0.762 29.729 30.300 0.318 0.000 0.858 98 R HN 0.527 nan 8.270 nan 0.000 0.439 99 W N 1.514 122.864 121.300 0.084 0.000 2.358 99 W HA -0.204 4.456 4.660 -0.000 0.000 0.303 99 W C 1.183 177.719 176.519 0.028 0.000 1.208 99 W CA 1.281 58.653 57.345 0.045 0.000 1.274 99 W CB -0.327 29.139 29.460 0.011 0.000 1.138 99 W HN 0.196 nan 8.180 nan 0.000 0.515 100 N N 0.723 119.477 118.700 0.090 0.000 2.149 100 N HA -0.182 4.557 4.740 -0.000 0.000 0.188 100 N C 1.312 176.716 175.510 -0.176 0.000 1.019 100 N CA 1.704 54.719 53.050 -0.059 0.000 0.857 100 N CB -0.524 37.977 38.487 0.024 0.000 0.997 100 N HN 0.356 nan 8.380 nan 0.000 0.426 101 R N 1.090 121.477 120.500 -0.188 0.000 2.609 101 R HA 0.228 4.568 4.340 -0.000 0.000 0.326 101 R C 1.140 177.348 176.300 -0.152 0.000 1.090 101 R CA -0.221 55.710 56.100 -0.282 0.000 1.072 101 R CB 0.093 29.996 30.300 -0.662 0.000 1.330 101 R HN 0.269 nan 8.270 nan 0.000 0.572 102 R N 1.146 121.550 120.500 -0.160 0.000 2.249 102 R HA -0.060 4.279 4.340 -0.000 0.000 0.230 102 R C 0.573 176.824 176.300 -0.082 0.000 1.121 102 R CA 0.983 57.020 56.100 -0.105 0.000 0.997 102 R CB 0.065 30.146 30.300 -0.365 0.000 0.867 102 R HN -0.109 nan 8.270 nan 0.000 0.465 103 K N 1.297 121.626 120.400 -0.118 0.000 2.459 103 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 103 K C -0.170 176.424 176.600 -0.009 0.000 1.030 103 K CA 0.423 56.666 56.287 -0.074 0.000 1.026 103 K CB 0.284 32.724 32.500 -0.100 0.000 0.809 103 K HN 0.437 nan 8.250 nan 0.000 0.504 104 E N 1.383 121.604 120.200 0.035 0.000 2.130 104 E HA 0.073 4.423 4.350 -0.000 0.000 0.284 104 E C -1.893 174.807 176.600 0.167 0.000 1.018 104 E CA -1.898 54.568 56.400 0.109 0.000 0.817 104 E CB 1.089 30.891 29.700 0.170 0.000 1.078 104 E HN -0.151 nan 8.360 nan 0.000 0.396 105 P HA -0.330 nan 4.420 nan 0.000 0.218 105 P C 1.132 178.504 177.300 0.120 0.000 1.154 105 P CA 1.749 64.906 63.100 0.095 0.000 0.872 105 P CB 0.211 31.946 31.700 0.058 0.000 0.790 106 A N -1.220 121.678 122.820 0.130 0.000 1.859 106 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 106 A C 2.020 179.623 177.584 0.032 0.000 1.198 106 A CA 1.963 54.032 52.037 0.052 0.000 0.629 106 A CB -1.858 17.155 19.000 0.021 0.000 0.830 106 A HN 0.120 nan 8.150 nan 0.000 0.446 107 F N 0.029 120.044 119.950 0.108 0.000 2.293 107 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 107 F C 2.000 177.949 175.800 0.249 0.000 1.086 107 F CA 1.309 59.441 58.000 0.220 0.000 1.375 107 F CB -0.566 38.560 39.000 0.210 0.000 1.045 107 F HN 0.399 nan 8.300 nan 0.000 0.516 108 D N 0.850 121.430 120.400 0.300 0.000 2.103 108 D HA -0.212 4.428 4.640 -0.000 0.000 0.190 108 D C 1.470 177.894 176.300 0.207 0.000 0.997 108 D CA 1.525 55.654 54.000 0.214 0.000 0.833 108 D CB -0.133 40.751 40.800 0.140 0.000 0.961 108 D HN 0.162 nan 8.370 nan 0.000 0.447 109 K N -0.794 119.713 120.400 0.177 0.000 2.632 109 K HA 0.001 4.321 4.320 -0.000 0.000 0.196 109 K C -0.226 176.512 176.600 0.230 0.000 1.023 109 K CA -0.362 56.021 56.287 0.159 0.000 1.098 109 K CB -0.153 32.412 32.500 0.109 0.000 0.862 109 K HN 0.307 nan 8.250 nan 0.000 0.504 110 W N 1.732 123.051 121.300 0.031 0.000 2.338 110 W HA 0.228 4.888 4.660 -0.000 0.000 0.307 110 W C -0.860 175.692 176.519 0.055 0.000 1.167 110 W CA -1.150 56.201 57.345 0.009 0.000 1.208 110 W CB 0.537 29.979 29.460 -0.031 0.000 1.228 110 W HN -0.350 nan 8.180 nan 0.000 0.499 111 V N 8.925 128.976 119.914 0.230 0.000 2.394 111 V HA 0.391 4.511 4.120 -0.000 0.000 0.282 111 V C 0.037 176.011 176.094 -0.200 0.000 1.031 111 V CA -0.726 61.576 62.300 0.002 0.000 0.881 111 V CB 1.073 32.963 31.823 0.113 0.000 0.982 111 V HN 0.335 nan 8.190 nan 0.000 0.451 112 I N 4.843 125.235 120.570 -0.297 0.000 2.468 112 I HA 0.576 4.746 4.170 -0.000 0.000 0.284 112 I C -0.555 175.462 176.117 -0.166 0.000 1.038 112 I CA -0.371 60.741 61.300 -0.314 0.000 1.083 112 I CB 1.801 39.475 38.000 -0.544 0.000 1.223 112 I HN 0.485 nan 8.210 nan 0.000 0.443 113 E N 4.319 124.461 120.200 -0.097 0.000 2.416 113 E HA 0.470 4.820 4.350 -0.000 0.000 0.273 113 E C -1.106 175.457 176.600 -0.062 0.000 0.935 113 E CA -0.844 55.516 56.400 -0.067 0.000 0.784 113 E CB 2.219 31.902 29.700 -0.028 0.000 1.301 113 E HN 0.446 nan 8.360 nan 0.000 0.454 114 E N 0.193 120.355 120.200 -0.064 0.000 2.343 114 E HA 0.644 4.994 4.350 -0.000 0.000 0.269 114 E C -0.832 175.735 176.600 -0.055 0.000 1.047 114 E CA -0.402 55.954 56.400 -0.073 0.000 0.874 114 E CB 1.320 30.972 29.700 -0.080 0.000 1.033 114 E HN 0.480 nan 8.360 nan 0.000 0.409 115 A N 3.084 125.860 122.820 -0.074 0.000 2.597 115 A HA 0.440 4.760 4.320 -0.000 0.000 0.292 115 A C -1.655 175.857 177.584 -0.119 0.000 1.057 115 A CA -0.822 51.183 52.037 -0.053 0.000 0.674 115 A CB 1.661 20.664 19.000 0.005 0.000 1.278 115 A HN 0.526 nan 8.150 nan 0.000 0.416 116 N N 0.635 119.279 118.700 -0.093 0.000 2.352 116 N HA 0.259 4.999 4.740 -0.000 0.000 0.291 116 N C 0.412 175.917 175.510 -0.008 0.000 1.040 116 N CA -0.597 52.343 53.050 -0.183 0.000 0.864 116 N CB 0.858 39.255 38.487 -0.148 0.000 1.440 116 N HN 0.647 nan 8.380 nan 0.000 0.483 117 W N 2.414 123.741 121.300 0.045 0.000 2.290 117 W HA -0.200 4.460 4.660 -0.000 0.000 0.318 117 W C 1.729 178.286 176.519 0.064 0.000 1.248 117 W CA 0.226 57.616 57.345 0.076 0.000 1.263 117 W CB -0.906 28.636 29.460 0.136 0.000 1.147 117 W HN 0.491 nan 8.180 nan 0.000 0.494 118 L N 0.162 121.527 121.223 0.237 0.000 2.187 118 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 118 L C 1.967 178.897 176.870 0.101 0.000 1.100 118 L CA 2.465 57.393 54.840 0.147 0.000 0.765 118 L CB -1.912 40.197 42.059 0.082 0.000 0.904 118 L HN 0.146 nan 8.230 nan 0.000 0.437 119 T N -5.989 108.616 114.554 0.084 0.000 3.288 119 T HA 0.145 4.495 4.350 -0.000 0.000 0.293 119 T C 1.430 176.174 174.700 0.073 0.000 1.008 119 T CA -0.295 61.842 62.100 0.061 0.000 0.929 119 T CB -0.103 68.784 68.868 0.031 0.000 1.152 119 T HN -0.050 nan 8.240 nan 0.000 0.517 120 L N 3.540 124.831 121.223 0.114 0.000 2.021 120 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 120 L C 2.250 179.180 176.870 0.100 0.000 1.074 120 L CA 2.644 57.560 54.840 0.126 0.000 0.760 120 L CB -0.638 41.528 42.059 0.179 0.000 0.889 120 L HN 0.477 nan 8.230 nan 0.000 0.433 121 D N -0.957 119.495 120.400 0.086 0.000 2.191 121 D HA -0.289 4.351 4.640 -0.000 0.000 0.195 121 D C 1.801 178.138 176.300 0.062 0.000 1.003 121 D CA 2.025 56.067 54.000 0.070 0.000 0.867 121 D CB -0.393 40.438 40.800 0.053 0.000 0.926 121 D HN 0.375 nan 8.370 nan 0.000 0.450 122 K N -0.499 119.934 120.400 0.054 0.000 2.334 122 K HA 0.085 4.405 4.320 -0.000 0.000 0.195 122 K C 1.553 178.179 176.600 0.044 0.000 1.045 122 K CA 0.492 56.805 56.287 0.043 0.000 1.004 122 K CB 0.447 32.966 32.500 0.032 0.000 0.837 122 K HN 0.004 nan 8.250 nan 0.000 0.510 123 D N 0.187 120.617 120.400 0.050 0.000 2.137 123 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 123 D C -0.050 176.289 176.300 0.064 0.000 0.970 123 D CA 0.953 54.980 54.000 0.045 0.000 0.837 123 D CB 0.384 41.208 40.800 0.038 0.000 0.981 123 D HN -0.125 nan 8.370 nan 0.000 0.475 124 V N 2.879 122.849 119.914 0.094 0.000 2.304 124 V HA 0.235 4.355 4.120 -0.000 0.000 0.278 124 V C -2.455 173.728 176.094 0.148 0.000 1.018 124 V CA -1.564 60.817 62.300 0.136 0.000 0.814 124 V CB 1.493 33.421 31.823 0.174 0.000 1.021 124 V HN -0.101 nan 8.190 nan 0.000 0.440 125 P HA 0.212 nan 4.420 nan 0.000 0.267 125 P C 0.864 178.208 177.300 0.074 0.000 1.328 125 P CA 0.054 63.201 63.100 0.078 0.000 0.990 125 P CB 1.023 32.752 31.700 0.048 0.000 1.168 126 A N 3.965 126.842 122.820 0.095 0.000 1.933 126 A HA 0.105 4.425 4.320 -0.000 0.000 0.218 126 A C 1.863 179.381 177.584 -0.111 0.000 1.175 126 A CA 1.781 53.832 52.037 0.024 0.000 0.628 126 A CB -1.466 17.609 19.000 0.124 0.000 0.814 126 A HN 0.578 nan 8.150 nan 0.000 0.444 127 G N 0.290 109.065 108.800 -0.041 0.000 2.686 127 G HA2 -0.533 3.427 3.960 -0.000 0.000 0.329 127 G HA3 -0.533 3.427 3.960 -0.000 0.000 0.329 127 G C 0.624 175.487 174.900 -0.062 0.000 1.187 127 G CA 1.349 46.419 45.100 -0.050 0.000 0.965 127 G HN 0.677 nan 8.290 nan 0.000 0.549 128 D N 1.512 121.855 120.400 -0.096 0.000 2.224 128 D HA 0.401 5.040 4.640 -0.000 0.000 0.205 128 D C 1.593 177.840 176.300 -0.090 0.000 0.965 128 D CA 2.100 56.054 54.000 -0.078 0.000 0.852 128 D CB -0.332 40.420 40.800 -0.079 0.000 0.947 128 D HN 2.041 nan 8.370 nan 0.000 0.494 129 G N -0.990 107.695 108.800 -0.191 0.000 2.525 129 G HA2 0.050 4.010 3.960 -0.000 0.000 0.685 129 G HA3 0.050 4.010 3.960 -0.000 0.000 0.685 129 G C -1.087 173.625 174.900 -0.314 0.000 1.290 129 G CA -0.974 44.031 45.100 -0.159 0.000 0.915 129 G HN 0.094 nan 8.290 nan 0.000 0.548 130 F N -0.087 119.899 119.950 0.059 0.000 2.523 130 F HA 0.520 5.047 4.527 -0.000 0.000 0.329 130 F C 1.308 177.143 175.800 0.058 0.000 1.061 130 F CA -0.607 57.431 58.000 0.064 0.000 0.967 130 F CB 1.619 40.657 39.000 0.062 0.000 1.218 130 F HN 0.396 nan 8.300 nan 0.000 0.480 131 D N 0.862 121.412 120.400 0.250 0.000 2.224 131 D HA 0.135 4.775 4.640 -0.000 0.000 0.205 131 D C 0.297 176.662 176.300 0.107 0.000 0.965 131 D CA 0.985 55.069 54.000 0.140 0.000 0.852 131 D CB 0.184 41.041 40.800 0.095 0.000 0.947 131 D HN 0.413 nan 8.370 nan 0.000 0.494 132 A N -0.219 122.677 122.820 0.126 0.000 2.574 132 A HA 0.569 4.889 4.320 -0.000 0.000 0.297 132 A C -1.301 176.299 177.584 0.027 0.000 1.062 132 A CA -0.578 51.485 52.037 0.044 0.000 0.686 132 A CB 1.830 20.807 19.000 -0.039 0.000 1.285 132 A HN -0.106 nan 8.150 nan 0.000 0.403 133 V N 2.310 122.229 119.914 0.008 0.000 2.656 133 V HA 0.674 4.794 4.120 -0.000 0.000 0.307 133 V C -0.502 175.580 176.094 -0.020 0.000 1.051 133 V CA -0.340 61.940 62.300 -0.033 0.000 0.893 133 V CB 1.660 33.481 31.823 -0.003 0.000 0.999 133 V HN 0.984 nan 8.190 nan 0.000 0.426 134 I N 1.149 121.699 120.570 -0.034 0.000 2.545 134 I HA 0.677 4.847 4.170 -0.000 0.000 0.292 134 I C -0.483 175.634 176.117 0.000 0.000 1.040 134 I CA -0.359 60.939 61.300 -0.003 0.000 1.068 134 I CB 2.032 40.032 38.000 0.000 0.000 1.251 134 I HN 0.599 nan 8.210 nan 0.000 0.424 135 C N 7.447 126.747 119.300 0.001 0.000 3.114 135 C HA 0.493 4.953 4.460 -0.000 0.000 0.215 135 C C -0.039 174.955 174.990 0.006 0.000 1.759 135 C CA -0.392 58.626 59.018 0.001 0.000 1.455 135 C CB -1.034 26.653 27.740 -0.088 0.000 2.528 135 C HN 0.659 nan 8.230 nan 0.000 0.511 136 L N 1.003 122.202 121.223 -0.040 0.000 2.475 136 L HA 0.547 4.887 4.340 -0.000 0.000 0.253 136 L C 1.568 178.240 176.870 -0.330 0.000 1.198 136 L CA 1.328 56.050 54.840 -0.196 0.000 0.814 136 L CB -0.656 41.242 42.059 -0.269 0.000 1.134 136 L HN 0.656 nan 8.230 nan 0.000 0.478 137 G N 0.994 109.303 108.800 -0.818 0.000 2.132 137 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.234 137 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.234 137 G C 0.540 175.521 174.900 0.136 0.000 0.989 137 G CA 0.413 45.128 45.100 -0.641 0.000 0.676 137 G HN 0.945 nan 8.290 nan 0.000 0.522 138 N N -1.183 117.634 118.700 0.195 0.000 2.727 138 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 138 N C 1.151 176.994 175.510 0.556 0.000 1.040 138 N CA 1.634 54.932 53.050 0.413 0.000 0.712 138 N CB -1.145 37.632 38.487 0.483 0.000 0.912 138 N HN 0.608 nan 8.380 nan 0.000 0.545 139 S N -0.607 115.416 115.700 0.538 0.000 2.460 139 S HA 0.114 4.584 4.470 -0.000 0.000 0.226 139 S C 1.250 176.393 174.600 0.905 0.000 1.057 139 S CA 0.412 59.076 58.200 0.772 0.000 0.948 139 S CB -0.203 63.365 63.200 0.614 0.000 0.822 139 S HN 0.473 nan 8.310 nan 0.000 0.512 140 F N 3.224 123.395 119.950 0.368 0.000 2.161 140 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 140 F C 2.258 178.337 175.800 0.466 0.000 1.089 140 F CA 0.942 59.056 58.000 0.189 0.000 1.282 140 F CB -0.476 38.483 39.000 -0.067 0.000 1.010 140 F HN 0.199 nan 8.300 nan 0.000 0.485 141 A N -0.787 122.381 122.820 0.579 0.000 2.131 141 A HA -0.236 4.083 4.320 -0.000 0.000 0.220 141 A C 2.005 179.839 177.584 0.417 0.000 1.158 141 A CA 1.666 54.033 52.037 0.550 0.000 0.665 141 A CB -1.213 18.173 19.000 0.644 0.000 0.795 141 A HN 0.604 nan 8.150 nan 0.000 0.460 142 H N -1.502 117.849 119.070 0.468 0.000 2.423 142 H HA -0.014 4.542 4.556 -0.000 0.000 0.297 142 H C 0.209 175.624 175.328 0.144 0.000 1.075 142 H CA 0.656 56.861 56.048 0.261 0.000 1.342 142 H CB -0.167 29.759 29.762 0.272 0.000 1.395 142 H HN 0.333 nan 8.280 nan 0.000 0.530 143 L N 4.143 125.506 121.223 0.234 0.000 2.534 143 L HA 0.038 4.378 4.340 -0.000 0.000 0.271 143 L C -1.891 175.102 176.870 0.205 0.000 1.178 143 L CA -1.146 53.773 54.840 0.132 0.000 0.907 143 L CB 0.484 42.517 42.059 -0.043 0.000 1.164 143 L HN 0.026 nan 8.230 nan 0.000 0.482 144 P HA 0.131 nan 4.420 nan 0.000 0.278 144 P C -0.779 176.508 177.300 -0.022 0.000 1.258 144 P CA -0.462 62.699 63.100 0.102 0.000 0.811 144 P CB 0.931 32.655 31.700 0.040 0.000 1.063 145 D N -0.207 120.157 120.400 -0.060 0.000 2.738 145 D HA 0.033 4.673 4.640 -0.000 0.000 0.246 145 D C 1.185 177.490 176.300 0.008 0.000 1.270 145 D CA -0.071 53.807 54.000 -0.203 0.000 0.833 145 D CB -0.431 40.270 40.800 -0.165 0.000 1.040 145 D HN 0.162 nan 8.370 nan 0.000 0.487 146 S N 0.124 115.837 115.700 0.022 0.000 2.372 146 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 146 S C 1.823 176.433 174.600 0.017 0.000 1.044 146 S CA 0.717 58.947 58.200 0.052 0.000 1.050 146 S CB -0.293 62.924 63.200 0.027 0.000 0.901 146 S HN 0.253 nan 8.310 nan 0.000 0.447 147 K N 1.283 121.670 120.400 -0.022 0.000 2.589 147 K HA -0.023 4.297 4.320 -0.000 0.000 0.195 147 K C 1.700 178.285 176.600 -0.024 0.000 1.040 147 K CA 0.640 56.910 56.287 -0.028 0.000 0.950 147 K CB -0.647 31.828 32.500 -0.042 0.000 0.781 147 K HN 0.691 nan 8.250 nan 0.000 0.486 148 G N 1.779 110.572 108.800 -0.011 0.000 2.454 148 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.225 148 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.225 148 G C -0.281 174.614 174.900 -0.009 0.000 1.138 148 G CA 0.383 45.480 45.100 -0.006 0.000 0.667 148 G HN 0.525 nan 8.290 nan 0.000 0.512 149 D N 0.582 120.960 120.400 -0.036 0.000 2.228 149 D HA 0.537 5.177 4.640 -0.000 0.000 0.247 149 D C 0.806 177.037 176.300 -0.115 0.000 0.995 149 D CA -0.781 53.193 54.000 -0.043 0.000 0.903 149 D CB 0.536 41.320 40.800 -0.027 0.000 1.205 149 D HN 0.329 nan 8.370 nan 0.000 0.459 150 Q N 0.588 120.314 119.800 -0.125 0.000 2.425 150 Q HA -0.036 4.304 4.340 -0.000 0.000 0.213 150 Q C 1.147 177.069 176.000 -0.130 0.000 0.950 150 Q CA 0.129 55.783 55.803 -0.248 0.000 0.979 150 Q CB -0.484 28.226 28.738 -0.047 0.000 0.997 150 Q HN 0.627 nan 8.270 nan 0.000 0.509 151 S N 0.736 116.379 115.700 -0.096 0.000 2.369 151 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 151 S C 1.543 176.138 174.600 -0.009 0.000 1.043 151 S CA 1.543 59.722 58.200 -0.036 0.000 1.074 151 S CB -0.221 62.960 63.200 -0.032 0.000 0.962 151 S HN 0.449 nan 8.310 nan 0.000 0.433 152 E N 1.131 121.303 120.200 -0.048 0.000 2.070 152 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 152 E C 2.033 178.725 176.600 0.154 0.000 1.004 152 E CA 1.882 58.297 56.400 0.024 0.000 0.805 152 E CB -0.604 29.086 29.700 -0.018 0.000 0.744 152 E HN 0.796 nan 8.360 nan 0.000 0.451 153 H N -0.024 119.073 119.070 0.045 0.000 2.319 153 H HA -0.076 4.480 4.556 -0.000 0.000 0.297 153 H C 2.348 177.779 175.328 0.172 0.000 1.097 153 H CA 1.109 57.252 56.048 0.157 0.000 1.285 153 H CB 0.015 29.848 29.762 0.119 0.000 1.368 153 H HN 0.011 nan 8.280 nan 0.000 0.495 154 R N 0.191 120.807 120.500 0.193 0.000 2.081 154 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 154 R C 2.399 178.736 176.300 0.061 0.000 1.131 154 R CA 1.189 57.334 56.100 0.075 0.000 0.960 154 R CB -0.290 30.029 30.300 0.032 0.000 0.856 154 R HN 0.176 nan 8.270 nan 0.000 0.436 155 L N 0.595 121.868 121.223 0.084 0.000 1.994 155 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 155 L C 2.244 179.179 176.870 0.108 0.000 1.071 155 L CA 2.162 57.047 54.840 0.075 0.000 0.745 155 L CB -0.754 41.350 42.059 0.075 0.000 0.892 155 L HN 0.148 nan 8.230 nan 0.000 0.431 156 A N -0.649 122.290 122.820 0.198 0.000 1.883 156 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 156 A C 2.182 179.876 177.584 0.183 0.000 1.186 156 A CA 2.035 54.246 52.037 0.291 0.000 0.624 156 A CB -1.083 18.204 19.000 0.478 0.000 0.822 156 A HN 0.442 nan 8.150 nan 0.000 0.444 157 L N -0.092 121.208 121.223 0.128 0.000 2.127 157 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 157 L C 2.324 179.069 176.870 -0.208 0.000 1.089 157 L CA 2.272 57.010 54.840 -0.170 0.000 0.757 157 L CB -0.855 41.026 42.059 -0.297 0.000 0.899 157 L HN 0.583 nan 8.230 nan 0.000 0.434 158 K N -0.831 119.500 120.400 -0.117 0.000 2.007 158 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 158 K C 1.910 178.436 176.600 -0.123 0.000 1.047 158 K CA 1.184 57.384 56.287 -0.145 0.000 0.937 158 K CB 0.057 32.515 32.500 -0.071 0.000 0.718 158 K HN 0.252 nan 8.250 nan 0.000 0.438 159 N N 1.298 119.978 118.700 -0.033 0.000 2.043 159 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 159 N C 1.940 177.441 175.510 -0.016 0.000 1.037 159 N CA 1.520 54.575 53.050 0.009 0.000 0.851 159 N CB -0.361 38.177 38.487 0.084 0.000 1.027 159 N HN 0.231 nan 8.380 nan 0.000 0.422 160 I N 1.155 121.700 120.570 -0.042 0.000 2.151 160 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 160 I C 2.255 178.287 176.117 -0.142 0.000 1.080 160 I CA 1.351 62.601 61.300 -0.084 0.000 1.339 160 I CB -0.296 37.596 38.000 -0.179 0.000 1.039 160 I HN 0.095 nan 8.210 nan 0.000 0.409 161 A N 0.120 122.753 122.820 -0.312 0.000 1.972 161 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 161 A C 2.409 179.823 177.584 -0.284 0.000 1.169 161 A CA 1.967 53.665 52.037 -0.566 0.000 0.635 161 A CB -0.840 17.413 19.000 -1.245 0.000 0.810 161 A HN 0.523 nan 8.150 nan 0.000 0.446 162 S N -0.901 114.698 115.700 -0.168 0.000 2.537 162 S HA -0.066 4.404 4.470 -0.000 0.000 0.240 162 S C 1.556 176.179 174.600 0.039 0.000 0.981 162 S CA 1.341 59.509 58.200 -0.053 0.000 0.948 162 S CB -0.446 62.737 63.200 -0.028 0.000 0.759 162 S HN 0.446 nan 8.310 nan 0.000 0.531 163 M N 1.244 120.889 119.600 0.075 0.000 2.502 163 M HA 0.266 4.746 4.480 -0.000 0.000 0.243 163 M C -0.046 176.412 176.300 0.263 0.000 1.130 163 M CA 0.214 55.645 55.300 0.217 0.000 1.055 163 M CB 0.128 32.869 32.600 0.236 0.000 1.457 163 M HN 0.093 nan 8.290 nan 0.000 0.488 164 V N 3.551 123.569 119.914 0.173 0.000 2.408 164 V HA 0.166 4.286 4.120 -0.000 0.000 0.267 164 V C 0.850 177.044 176.094 0.166 0.000 1.047 164 V CA -0.686 61.735 62.300 0.202 0.000 0.937 164 V CB 0.472 32.458 31.823 0.271 0.000 0.999 164 V HN 0.404 nan 8.190 nan 0.000 0.472 165 R N 6.655 127.242 120.500 0.145 0.000 2.679 165 R HA 0.158 4.498 4.340 -0.000 0.000 0.268 165 R C -2.592 173.767 176.300 0.098 0.000 1.044 165 R CA -1.176 54.981 56.100 0.096 0.000 1.105 165 R CB 0.414 30.758 30.300 0.073 0.000 0.989 165 R HN 0.350 nan 8.270 nan 0.000 0.447 166 P HA -0.016 nan 4.420 nan 0.000 0.264 166 P C 0.343 177.684 177.300 0.069 0.000 1.183 166 P CA 1.446 64.593 63.100 0.078 0.000 0.763 166 P CB 0.469 32.206 31.700 0.061 0.000 0.807 167 G N 1.534 110.371 108.800 0.063 0.000 2.205 167 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.261 167 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.261 167 G C 0.671 175.606 174.900 0.058 0.000 0.980 167 G CA -0.011 45.126 45.100 0.061 0.000 0.632 167 G HN 0.894 nan 8.290 nan 0.000 0.533 168 G N -0.974 107.862 108.800 0.060 0.000 2.621 168 G HA2 0.627 4.587 3.960 -0.000 0.000 0.271 168 G HA3 0.627 4.587 3.960 -0.000 0.000 0.271 168 G C -0.498 174.399 174.900 -0.006 0.000 1.236 168 G CA -0.356 44.774 45.100 0.051 0.000 0.958 168 G HN 0.539 nan 8.290 nan 0.000 0.512 169 L N -1.019 120.189 121.223 -0.025 0.000 2.323 169 L HA 0.712 5.052 4.340 -0.000 0.000 0.265 169 L C -0.668 176.213 176.870 0.018 0.000 1.012 169 L CA -0.998 53.793 54.840 -0.081 0.000 0.820 169 L CB 1.885 43.831 42.059 -0.189 0.000 1.334 169 L HN 0.433 nan 8.230 nan 0.000 0.427 170 L N 2.175 123.417 121.223 0.031 0.000 2.482 170 L HA 0.639 4.979 4.340 -0.000 0.000 0.269 170 L C -1.450 175.476 176.870 0.092 0.000 0.967 170 L CA -0.273 54.633 54.840 0.110 0.000 0.851 170 L CB 1.859 44.095 42.059 0.295 0.000 1.242 170 L HN 0.220 nan 8.230 nan 0.000 0.404 171 V N 6.851 126.817 119.914 0.088 0.000 2.293 171 V HA 0.504 4.624 4.120 -0.000 0.000 0.275 171 V C -0.147 176.002 176.094 0.092 0.000 1.021 171 V CA -0.311 62.068 62.300 0.132 0.000 0.815 171 V CB 1.157 33.102 31.823 0.202 0.000 1.025 171 V HN 0.718 nan 8.190 nan 0.000 0.448 172 I N 4.927 125.557 120.570 0.101 0.000 2.465 172 I HA 0.671 4.841 4.170 -0.000 0.000 0.291 172 I C -0.816 175.334 176.117 0.055 0.000 1.014 172 I CA -0.193 61.141 61.300 0.057 0.000 1.093 172 I CB 2.015 40.039 38.000 0.040 0.000 1.267 172 I HN 0.784 nan 8.210 nan 0.000 0.431 173 D N 4.663 125.050 120.400 -0.021 0.000 2.553 173 D HA 0.673 5.313 4.640 -0.000 0.000 0.249 173 D C -1.188 175.075 176.300 -0.063 0.000 1.062 173 D CA -0.245 53.693 54.000 -0.102 0.000 1.085 173 D CB 1.271 42.007 40.800 -0.106 0.000 1.350 173 D HN 0.653 nan 8.370 nan 0.000 0.575 174 H N -3.632 115.459 119.070 0.035 0.000 3.060 174 H HA 0.480 5.036 4.556 -0.000 0.000 0.330 174 H C -0.846 174.559 175.328 0.129 0.000 1.305 174 H CA -0.989 55.124 56.048 0.108 0.000 1.209 174 H CB 0.656 30.392 29.762 -0.042 0.000 1.913 174 H HN 0.361 nan 8.280 nan 0.000 0.534 175 R N 0.570 121.168 120.500 0.164 0.000 2.784 175 R HA 0.037 4.377 4.340 -0.000 0.000 0.266 175 R C 0.002 176.099 176.300 -0.340 0.000 1.044 175 R CA -0.299 55.573 56.100 -0.380 0.000 1.151 175 R CB 0.232 30.009 30.300 -0.871 0.000 1.037 175 R HN 0.686 nan 8.270 nan 0.000 0.478 176 N N 2.238 120.704 118.700 -0.390 0.000 2.549 176 N HA -0.052 4.688 4.740 -0.000 0.000 0.267 176 N C -0.252 175.225 175.510 -0.054 0.000 1.182 176 N CA 0.341 53.347 53.050 -0.073 0.000 1.019 176 N CB 0.074 38.339 38.487 -0.370 0.000 1.380 176 N HN 0.434 nan 8.380 nan 0.000 0.505 177 Y N 0.815 121.240 120.300 0.207 0.000 2.561 177 Y HA 0.030 4.580 4.550 -0.000 0.000 0.291 177 Y C 1.248 177.218 175.900 0.117 0.000 1.141 177 Y CA 0.296 58.463 58.100 0.113 0.000 1.303 177 Y CB 0.222 38.713 38.460 0.051 0.000 1.015 177 Y HN 0.454 nan 8.280 nan 0.000 0.547 178 D N -1.567 119.012 120.400 0.297 0.000 2.264 178 D HA -0.183 4.456 4.640 -0.000 0.000 0.208 178 D C 1.571 177.993 176.300 0.203 0.000 0.966 178 D CA 1.030 55.166 54.000 0.226 0.000 0.864 178 D CB -0.166 40.777 40.800 0.238 0.000 0.933 178 D HN 0.439 nan 8.370 nan 0.000 0.499 179 Y N 0.302 120.643 120.300 0.069 0.000 2.301 179 Y HA 0.156 4.706 4.550 -0.000 0.000 0.295 179 Y C 1.793 177.692 175.900 -0.001 0.000 1.126 179 Y CA 0.579 58.684 58.100 0.010 0.000 1.154 179 Y CB -0.076 38.353 38.460 -0.051 0.000 1.075 179 Y HN -0.144 nan 8.280 nan 0.000 0.534 180 I N -0.160 120.493 120.570 0.138 0.000 2.127 180 I HA -0.325 3.845 4.170 -0.000 0.000 0.241 180 I C 2.007 178.103 176.117 -0.034 0.000 1.075 180 I CA 1.139 62.462 61.300 0.039 0.000 1.334 180 I CB -0.373 37.716 38.000 0.148 0.000 1.040 180 I HN 0.268 nan 8.210 nan 0.000 0.405 181 L N 0.339 121.581 121.223 0.033 0.000 2.079 181 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 181 L C 2.784 179.620 176.870 -0.058 0.000 1.081 181 L CA 2.078 56.917 54.840 -0.003 0.000 0.752 181 L CB -1.178 40.895 42.059 0.024 0.000 0.896 181 L HN 0.312 nan 8.230 nan 0.000 0.433 182 S N -1.529 114.115 115.700 -0.093 0.000 2.371 182 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 182 S C 1.937 176.416 174.600 -0.201 0.000 1.029 182 S CA 1.734 59.857 58.200 -0.129 0.000 0.978 182 S CB -0.317 62.809 63.200 -0.123 0.000 0.833 182 S HN 0.598 nan 8.310 nan 0.000 0.466 183 T N -3.509 110.842 114.554 -0.339 0.000 3.060 183 T HA 0.470 4.820 4.350 -0.000 0.000 0.249 183 T C 1.670 176.252 174.700 -0.196 0.000 1.079 183 T CA 1.014 62.919 62.100 -0.326 0.000 1.013 183 T CB -0.094 68.431 68.868 -0.572 0.000 0.975 183 T HN 1.120 nan 8.240 nan 0.000 0.518 184 G N 0.528 109.240 108.800 -0.147 0.000 2.328 184 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 184 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 184 G C 0.279 175.140 174.900 -0.065 0.000 1.014 184 G CA 0.147 45.196 45.100 -0.085 0.000 0.620 184 G HN 0.762 nan 8.290 nan 0.000 0.530 185 C N 1.355 120.604 119.300 -0.084 0.000 2.411 185 C HA 0.889 5.349 4.460 -0.000 0.000 0.330 185 C C 0.923 175.914 174.990 0.002 0.000 1.224 185 C CA -0.122 58.869 59.018 -0.046 0.000 1.770 185 C CB 1.160 28.875 27.740 -0.043 0.000 2.297 185 C HN 1.053 nan 8.230 nan 0.000 0.507 186 A N 3.493 126.324 122.820 0.019 0.000 2.316 186 A HA 0.716 5.036 4.320 -0.000 0.000 0.284 186 A C -2.458 175.163 177.584 0.061 0.000 1.115 186 A CA -0.935 51.129 52.037 0.044 0.000 0.812 186 A CB -0.265 18.729 19.000 -0.010 0.000 1.064 186 A HN 0.737 nan 8.150 nan 0.000 0.489 187 P HA 0.228 nan 4.420 nan 0.000 0.265 187 P C -2.482 174.812 177.300 -0.011 0.000 1.187 187 P CA -0.315 62.774 63.100 -0.018 0.000 0.766 187 P CB -0.241 31.347 31.700 -0.188 0.000 0.820 188 P HA 0.264 nan 4.420 nan 0.000 0.293 188 P C 0.615 177.927 177.300 0.020 0.000 1.300 188 P CA 0.149 63.257 63.100 0.013 0.000 0.792 188 P CB 0.776 32.483 31.700 0.011 0.000 0.925 189 G N 4.081 112.912 108.800 0.051 0.000 2.625 189 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.311 189 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.311 189 G C -0.294 174.633 174.900 0.044 0.000 1.324 189 G CA 0.559 45.698 45.100 0.064 0.000 0.918 189 G HN 1.089 nan 8.290 nan 0.000 0.556 190 K N -1.451 118.975 120.400 0.043 0.000 3.278 190 K HA -0.260 4.060 4.320 -0.000 0.000 0.270 190 K C -0.034 176.585 176.600 0.031 0.000 0.955 190 K CA 1.564 57.868 56.287 0.028 0.000 0.723 190 K CB -1.776 30.731 32.500 0.013 0.000 1.382 190 K HN 0.855 nan 8.250 nan 0.000 0.461 191 N N 1.225 119.964 118.700 0.064 0.000 2.487 191 N HA 0.245 4.984 4.740 -0.000 0.000 0.292 191 N C 1.291 176.842 175.510 0.067 0.000 1.108 191 N CA -0.157 52.958 53.050 0.108 0.000 0.956 191 N CB 0.854 39.484 38.487 0.238 0.000 1.176 191 N HN 0.458 nan 8.380 nan 0.000 0.484 192 I N 1.017 121.616 120.570 0.049 0.000 2.546 192 I HA -0.133 4.037 4.170 -0.000 0.000 0.255 192 I C 0.709 176.736 176.117 -0.150 0.000 1.163 192 I CA 0.997 62.252 61.300 -0.075 0.000 1.457 192 I CB -0.148 37.762 38.000 -0.149 0.000 1.092 192 I HN 0.535 nan 8.210 nan 0.000 0.434 193 Y N -0.284 119.892 120.300 -0.207 0.000 2.503 193 Y HA 0.180 4.730 4.550 -0.000 0.000 0.277 193 Y C 0.003 175.298 175.900 -1.009 0.000 1.102 193 Y CA -0.426 57.267 58.100 -0.678 0.000 1.261 193 Y CB 0.493 38.283 38.460 -1.116 0.000 1.096 193 Y HN 0.083 nan 8.280 nan 0.000 0.546 194 Y N 1.445 121.742 120.300 -0.005 0.000 2.445 194 Y HA 0.280 4.830 4.550 -0.000 0.000 0.332 194 Y C -0.609 175.191 175.900 -0.168 0.000 1.037 194 Y CA -1.473 56.445 58.100 -0.304 0.000 1.296 194 Y CB 0.631 38.600 38.460 -0.818 0.000 1.099 194 Y HN -0.153 nan 8.280 nan 0.000 0.496 195 K N 1.065 121.448 120.400 -0.029 0.000 2.679 195 K HA 0.572 4.892 4.320 -0.000 0.000 0.188 195 K C -0.938 175.667 176.600 0.008 0.000 1.055 195 K CA -0.409 55.881 56.287 0.005 0.000 1.006 195 K CB 1.720 34.219 32.500 -0.002 0.000 1.317 195 K HN 0.435 nan 8.250 nan 0.000 0.584 196 S N 1.559 117.278 115.700 0.031 0.000 2.557 196 S HA 0.210 4.680 4.470 -0.000 0.000 0.291 196 S C 0.082 174.728 174.600 0.077 0.000 1.116 196 S CA -0.630 57.599 58.200 0.049 0.000 0.992 196 S CB 1.350 64.585 63.200 0.058 0.000 1.028 196 S HN 0.431 nan 8.310 nan 0.000 0.484 197 D N 3.474 123.913 120.400 0.066 0.000 2.371 197 D HA -0.032 4.608 4.640 -0.000 0.000 0.221 197 D C 1.312 177.670 176.300 0.097 0.000 0.986 197 D CA 0.378 54.422 54.000 0.073 0.000 0.899 197 D CB 0.244 41.077 40.800 0.055 0.000 0.902 197 D HN 0.336 nan 8.370 nan 0.000 0.530 198 L N 0.700 121.987 121.223 0.106 0.000 2.240 198 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 198 L C 0.909 177.889 176.870 0.183 0.000 1.106 198 L CA 1.147 56.064 54.840 0.129 0.000 0.793 198 L CB -0.614 41.513 42.059 0.114 0.000 0.927 198 L HN -0.193 nan 8.230 nan 0.000 0.446 199 T N 0.901 115.572 114.554 0.195 0.000 2.775 199 T HA 0.043 4.393 4.350 -0.000 0.000 0.287 199 T C 1.328 176.128 174.700 0.167 0.000 0.909 199 T CA -0.275 61.958 62.100 0.222 0.000 1.081 199 T CB 0.502 69.554 68.868 0.306 0.000 0.891 199 T HN 0.045 nan 8.240 nan 0.000 0.544 200 K N 2.072 122.567 120.400 0.158 0.000 2.186 200 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 200 K C 0.530 177.141 176.600 0.020 0.000 1.052 200 K CA 0.642 56.986 56.287 0.096 0.000 0.965 200 K CB 0.240 32.795 32.500 0.091 0.000 0.746 200 K HN 0.698 nan 8.250 nan 0.000 0.457 201 D N -1.182 119.218 120.400 -0.001 0.000 2.717 201 D HA 0.341 4.981 4.640 -0.000 0.000 0.223 201 D C -1.574 174.675 176.300 -0.084 0.000 1.240 201 D CA -0.500 53.471 54.000 -0.049 0.000 0.801 201 D CB 1.544 42.284 40.800 -0.099 0.000 1.556 201 D HN -0.136 nan 8.370 nan 0.000 0.462 202 I N 2.791 123.294 120.570 -0.112 0.000 2.517 202 I HA 0.226 4.396 4.170 -0.000 0.000 0.280 202 I C -0.603 175.391 176.117 -0.206 0.000 1.061 202 I CA -0.493 60.668 61.300 -0.231 0.000 1.091 202 I CB 1.974 39.867 38.000 -0.178 0.000 1.205 202 I HN 0.308 nan 8.210 nan 0.000 0.459 203 T N 4.408 118.825 114.554 -0.228 0.000 2.771 203 T HA 0.282 4.632 4.350 -0.000 0.000 0.291 203 T C 0.661 175.265 174.700 -0.160 0.000 0.954 203 T CA -0.113 61.891 62.100 -0.160 0.000 1.045 203 T CB 1.107 69.895 68.868 -0.134 0.000 0.917 203 T HN 0.460 nan 8.240 nan 0.000 0.484 204 T N 2.145 116.634 114.554 -0.108 0.000 2.773 204 T HA 0.401 4.751 4.350 -0.000 0.000 0.337 204 T C 0.145 174.810 174.700 -0.058 0.000 1.086 204 T CA -0.592 61.464 62.100 -0.073 0.000 0.998 204 T CB 0.293 69.136 68.868 -0.041 0.000 1.281 204 T HN 0.509 nan 8.240 nan 0.000 0.525 205 S N 0.203 115.884 115.700 -0.032 0.000 2.284 205 S HA 0.209 4.678 4.470 -0.000 0.000 0.220 205 S C -0.992 173.597 174.600 -0.018 0.000 0.692 205 S CA -0.686 57.496 58.200 -0.030 0.000 0.895 205 S CB 0.198 63.378 63.200 -0.034 0.000 1.346 205 S HN 0.504 nan 8.310 nan 0.000 0.391 206 V N 3.792 123.693 119.914 -0.022 0.000 2.432 206 V HA 0.578 4.698 4.120 -0.000 0.000 0.275 206 V C -0.010 176.071 176.094 -0.022 0.000 1.043 206 V CA -0.633 61.652 62.300 -0.024 0.000 0.925 206 V CB 1.266 33.073 31.823 -0.028 0.000 0.985 206 V HN 0.670 nan 8.190 nan 0.000 0.466 207 L N 5.724 126.934 121.223 -0.020 0.000 2.324 207 L HA 0.622 4.962 4.340 -0.000 0.000 0.274 207 L C 0.300 177.181 176.870 0.019 0.000 1.012 207 L CA 0.131 54.973 54.840 0.004 0.000 0.859 207 L CB 1.619 43.696 42.059 0.029 0.000 1.224 207 L HN 0.834 nan 8.230 nan 0.000 0.429 208 T N 2.687 117.242 114.554 0.003 0.000 2.767 208 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 208 T C -0.385 174.312 174.700 -0.005 0.000 0.973 208 T CA -0.576 61.524 62.100 0.001 0.000 0.996 208 T CB 1.112 69.970 68.868 -0.016 0.000 0.927 208 T HN 0.297 nan 8.240 nan 0.000 0.456 209 V N 5.088 124.993 119.914 -0.015 0.000 2.394 209 V HA 0.371 4.491 4.120 -0.000 0.000 0.282 209 V C 0.221 176.282 176.094 -0.055 0.000 1.031 209 V CA -0.865 61.397 62.300 -0.063 0.000 0.881 209 V CB 0.675 32.398 31.823 -0.168 0.000 0.982 209 V HN 1.088 nan 8.190 nan 0.000 0.451 210 N N 4.731 123.404 118.700 -0.045 0.000 2.642 210 N HA -0.236 4.504 4.740 -0.000 0.000 0.269 210 N C 0.861 176.357 175.510 -0.025 0.000 1.073 210 N CA 1.147 54.176 53.050 -0.035 0.000 0.748 210 N CB -1.170 37.293 38.487 -0.040 0.000 0.894 210 N HN 0.975 nan 8.380 nan 0.000 0.548 211 N N -1.330 117.358 118.700 -0.020 0.000 2.666 211 N HA -0.298 4.441 4.740 -0.000 0.000 0.248 211 N C -0.751 174.752 175.510 -0.011 0.000 1.118 211 N CA 1.322 54.364 53.050 -0.015 0.000 0.722 211 N CB -0.224 38.256 38.487 -0.011 0.000 1.050 211 N HN 0.563 nan 8.380 nan 0.000 0.550 212 K N 0.545 120.938 120.400 -0.012 0.000 2.507 212 K HA 0.439 4.759 4.320 -0.000 0.000 0.252 212 K C -0.818 175.775 176.600 -0.012 0.000 0.943 212 K CA -0.187 56.096 56.287 -0.006 0.000 0.808 212 K CB 1.548 34.053 32.500 0.007 0.000 1.142 212 K HN 0.118 nan 8.250 nan 0.000 0.426 213 A N 3.625 126.420 122.820 -0.042 0.000 2.561 213 A HA -0.032 4.288 4.320 -0.000 0.000 0.251 213 A C 0.372 177.880 177.584 -0.126 0.000 1.062 213 A CA 0.561 52.544 52.037 -0.091 0.000 0.761 213 A CB -0.250 18.667 19.000 -0.137 0.000 0.986 213 A HN 0.946 nan 8.150 nan 0.000 0.510 214 H N 2.002 120.951 119.070 -0.201 0.000 2.615 214 H HA 0.478 5.034 4.556 -0.000 0.000 0.275 214 H C 0.150 175.334 175.328 -0.240 0.000 0.981 214 H CA 1.158 57.087 56.048 -0.197 0.000 1.252 214 H CB 0.286 30.002 29.762 -0.077 0.000 1.447 214 H HN 0.734 nan 8.280 nan 0.000 0.498 215 M N 0.250 119.690 119.600 -0.266 0.000 2.490 215 M HA 0.408 4.888 4.480 -0.000 0.000 0.286 215 M C -2.254 173.963 176.300 -0.138 0.000 1.185 215 M CA -0.769 54.369 55.300 -0.270 0.000 0.912 215 M CB 1.905 34.358 32.600 -0.245 0.000 1.744 215 M HN -0.172 nan 8.290 nan 0.000 0.494 216 V N 2.746 122.608 119.914 -0.087 0.000 2.409 216 V HA 0.586 4.706 4.120 -0.000 0.000 0.291 216 V C -0.428 175.726 176.094 0.101 0.000 1.020 216 V CA -0.332 61.985 62.300 0.028 0.000 0.848 216 V CB 1.896 33.786 31.823 0.112 0.000 0.990 216 V HN 0.937 nan 8.190 nan 0.000 0.430 217 T N 6.795 121.381 114.554 0.052 0.000 2.770 217 T HA 0.619 4.969 4.350 -0.000 0.000 0.283 217 T C -0.385 174.324 174.700 0.015 0.000 0.988 217 T CA -0.275 61.845 62.100 0.034 0.000 0.957 217 T CB 0.765 69.624 68.868 -0.015 0.000 0.930 217 T HN 0.334 nan 8.240 nan 0.000 0.443 218 L N 3.266 124.506 121.223 0.030 0.000 2.309 218 L HA 0.521 4.861 4.340 -0.000 0.000 0.282 218 L C -0.085 176.563 176.870 -0.370 0.000 1.036 218 L CA -0.824 53.892 54.840 -0.207 0.000 0.806 218 L CB 1.267 43.152 42.059 -0.289 0.000 1.220 218 L HN 0.526 nan 8.230 nan 0.000 0.429 219 D N 2.881 123.018 120.400 -0.438 0.000 2.441 219 D HA 0.284 4.924 4.640 -0.000 0.000 0.231 219 D C -0.901 175.091 176.300 -0.514 0.000 1.073 219 D CA -0.241 53.544 54.000 -0.358 0.000 0.850 219 D CB 1.376 42.056 40.800 -0.201 0.000 1.062 219 D HN 0.207 nan 8.370 nan 0.000 0.524 220 Y N 0.469 120.450 120.300 -0.530 0.000 2.301 220 Y HA 0.308 4.857 4.550 -0.000 0.000 0.325 220 Y C 1.118 176.688 175.900 -0.549 0.000 1.203 220 Y CA -0.412 57.283 58.100 -0.676 0.000 1.255 220 Y CB 1.217 38.898 38.460 -1.298 0.000 1.232 220 Y HN 0.009 nan 8.280 nan 0.000 0.501 221 T N 2.389 116.850 114.554 -0.155 0.000 2.963 221 T HA 0.447 4.797 4.350 -0.000 0.000 0.328 221 T C -1.047 173.710 174.700 0.095 0.000 1.048 221 T CA -0.631 61.437 62.100 -0.053 0.000 1.033 221 T CB 0.199 69.001 68.868 -0.111 0.000 1.010 221 T HN 0.319 nan 8.240 nan 0.000 0.469 222 V N 3.533 123.559 119.914 0.187 0.000 2.417 222 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 222 V C 0.347 176.629 176.094 0.313 0.000 1.024 222 V CA -0.956 61.503 62.300 0.265 0.000 0.861 222 V CB 1.716 33.714 31.823 0.291 0.000 0.985 222 V HN 0.813 nan 8.190 nan 0.000 0.436 223 Q N 3.592 123.573 119.800 0.302 0.000 2.293 223 Q HA 0.302 4.641 4.340 -0.000 0.000 0.263 223 Q C -0.892 175.104 176.000 -0.008 0.000 1.002 223 Q CA -0.276 55.562 55.803 0.058 0.000 0.910 223 Q CB 1.340 30.027 28.738 -0.084 0.000 1.185 223 Q HN 0.615 nan 8.270 nan 0.000 0.401 224 V N 8.327 128.211 119.914 -0.050 0.000 2.427 224 V HA 0.172 4.292 4.120 -0.000 0.000 0.268 224 V C -1.994 174.063 176.094 -0.062 0.000 1.046 224 V CA -1.557 60.735 62.300 -0.013 0.000 0.970 224 V CB 0.783 32.614 31.823 0.014 0.000 1.001 224 V HN 0.840 nan 8.190 nan 0.000 0.476 225 P HA 0.078 nan 4.420 nan 0.000 0.257 225 P C 0.910 178.184 177.300 -0.044 0.000 1.153 225 P CA 1.991 65.070 63.100 -0.036 0.000 0.762 225 P CB 0.102 31.799 31.700 -0.005 0.000 0.743 226 G N 3.912 112.674 108.800 -0.064 0.000 2.972 226 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.265 226 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.265 226 G C 0.608 175.460 174.900 -0.080 0.000 1.506 226 G CA 0.474 45.542 45.100 -0.055 0.000 1.016 226 G HN 1.076 nan 8.290 nan 0.000 0.563 227 A N -0.148 122.639 122.820 -0.055 0.000 2.771 227 A HA 0.472 4.792 4.320 -0.000 0.000 0.294 227 A C 1.906 179.460 177.584 -0.049 0.000 1.500 227 A CA 2.044 54.049 52.037 -0.053 0.000 0.829 227 A CB -1.651 17.295 19.000 -0.089 0.000 0.998 227 A HN 3.151 nan 8.150 nan 0.000 0.526 228 G N -2.201 106.578 108.800 -0.035 0.000 2.312 228 G HA2 0.564 4.524 3.960 -0.000 0.000 0.322 228 G HA3 0.564 4.524 3.960 -0.000 0.000 0.322 228 G C -0.627 174.262 174.900 -0.020 0.000 1.645 228 G CA 0.092 45.179 45.100 -0.022 0.000 0.919 228 G HN 1.651 nan 8.290 nan 0.000 0.699 229 R N 0.890 121.386 120.500 -0.007 0.000 2.893 229 R HA 0.434 4.774 4.340 -0.000 0.000 0.279 229 R C 0.513 176.810 176.300 -0.004 0.000 1.076 229 R CA -0.104 55.993 56.100 -0.004 0.000 1.203 229 R CB -0.405 29.896 30.300 0.002 0.000 1.137 229 R HN 0.873 nan 8.270 nan 0.000 0.541 230 D N -1.150 119.249 120.400 -0.001 0.000 2.531 230 D HA 0.288 4.927 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 0.661 54.662 54.000 0.002 0.000 0.869 230 D CB 0.306 41.109 40.800 0.004 0.000 1.160 230 D HN 0.787 nan 8.370 nan 0.000 0.484 231 G N 1.538 110.344 108.800 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 0.161 175.077 174.900 0.026 0.000 1.000 231 G CA -0.144 44.967 45.100 0.019 0.000 0.635 231 G HN 1.363 nan 8.290 nan 0.000 0.495 232 A N 1.394 124.225 122.820 0.018 0.000 2.522 232 A HA 0.797 5.117 4.320 -0.000 0.000 0.285 232 A C -2.793 174.790 177.584 -0.002 0.000 1.198 232 A CA -1.050 51.003 52.037 0.026 0.000 0.742 232 A CB 1.925 20.939 19.000 0.025 0.000 1.176 232 A HN 0.195 nan 8.150 nan 0.000 0.444 233 P HA 0.557 nan 4.420 nan 0.000 0.286 233 P C 0.117 177.273 177.300 -0.239 0.000 1.261 233 P CA -0.085 62.921 63.100 -0.156 0.000 0.821 233 P CB 1.937 33.535 31.700 -0.170 0.000 1.013 234 G N 1.243 109.793 108.800 -0.418 0.000 2.452 234 G HA2 0.679 4.638 3.960 -0.000 0.000 0.324 234 G HA3 0.679 4.638 3.960 -0.000 0.000 0.324 234 G C -1.473 173.104 174.900 -0.539 0.000 1.214 234 G CA -0.453 44.477 45.100 -0.283 0.000 0.947 234 G HN 0.287 nan 8.290 nan 0.000 0.478 235 F N 0.011 119.989 119.950 0.046 0.000 2.654 235 F HA 0.773 5.299 4.527 -0.000 0.000 0.334 235 F C 0.496 176.339 175.800 0.071 0.000 1.078 235 F CA -1.102 56.931 58.000 0.056 0.000 0.986 235 F CB 2.456 41.483 39.000 0.044 0.000 1.362 235 F HN 0.493 nan 8.300 nan 0.000 0.498 236 S N 0.727 116.610 115.700 0.306 0.000 2.521 236 S HA 0.690 5.160 4.470 -0.000 0.000 0.295 236 S C -1.479 173.269 174.600 0.246 0.000 1.098 236 S CA -0.787 57.562 58.200 0.250 0.000 0.999 236 S CB 1.078 64.429 63.200 0.253 0.000 1.034 236 S HN 0.607 nan 8.310 nan 0.000 0.483 237 K N 3.265 123.789 120.400 0.207 0.000 2.426 237 K HA 0.606 4.926 4.320 -0.000 0.000 0.254 237 K C -1.272 175.448 176.600 0.200 0.000 0.936 237 K CA -0.568 55.782 56.287 0.106 0.000 0.801 237 K CB 1.456 33.978 32.500 0.037 0.000 1.139 237 K HN 0.674 nan 8.250 nan 0.000 0.424 238 F N -0.527 119.475 119.950 0.086 0.000 2.626 238 F HA 0.633 5.160 4.527 -0.000 0.000 0.311 238 F C -0.902 174.982 175.800 0.140 0.000 1.088 238 F CA -1.314 56.729 58.000 0.072 0.000 0.949 238 F CB 1.529 40.550 39.000 0.035 0.000 1.322 238 F HN 0.384 nan 8.300 nan 0.000 0.461 239 R N 2.365 123.021 120.500 0.261 0.000 2.686 239 R HA 0.806 5.146 4.340 -0.000 0.000 0.286 239 R C -2.418 173.997 176.300 0.192 0.000 0.969 239 R CA -0.694 55.509 56.100 0.172 0.000 0.898 239 R CB 1.957 32.282 30.300 0.042 0.000 1.183 239 R HN 0.757 nan 8.270 nan 0.000 0.456 240 L N 1.670 123.024 121.223 0.217 0.000 2.401 240 L HA 0.504 4.844 4.340 -0.000 0.000 0.266 240 L C -0.837 175.900 176.870 -0.223 0.000 0.991 240 L CA -0.548 54.317 54.840 0.041 0.000 0.818 240 L CB 2.422 44.653 42.059 0.286 0.000 1.321 240 L HN 0.781 nan 8.230 nan 0.000 0.413 241 S N 2.103 117.551 115.700 -0.420 0.000 2.482 241 S HA 0.834 5.304 4.470 -0.000 0.000 0.303 241 S C -1.243 172.968 174.600 -0.648 0.000 1.091 241 S CA -0.574 57.393 58.200 -0.389 0.000 1.057 241 S CB 1.403 64.512 63.200 -0.152 0.000 1.031 241 S HN 0.335 nan 8.310 nan 0.000 0.485 242 Y N 0.132 120.416 120.300 -0.026 0.000 2.570 242 Y HA 0.485 5.035 4.550 -0.000 0.000 0.345 242 Y C -0.629 175.179 175.900 -0.152 0.000 1.014 242 Y CA -1.333 56.731 58.100 -0.059 0.000 1.063 242 Y CB 0.977 39.446 38.460 0.016 0.000 1.272 242 Y HN 0.730 nan 8.280 nan 0.000 0.477 243 Y N 5.046 125.265 120.300 -0.134 0.000 2.327 243 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 243 Y C -2.412 173.095 175.900 -0.654 0.000 1.035 243 Y CA -2.874 55.021 58.100 -0.343 0.000 1.165 243 Y CB 1.290 39.558 38.460 -0.321 0.000 1.181 243 Y HN 0.267 nan 8.280 nan 0.000 0.494 244 P HA 0.068 nan 4.420 nan 0.000 0.268 244 P C -1.357 175.565 177.300 -0.630 0.000 1.541 244 P CA 0.282 62.720 63.100 -1.104 0.000 1.093 244 P CB -0.426 30.912 31.700 -0.603 0.000 1.551 245 H N 1.417 120.312 119.070 -0.293 0.000 2.878 245 H HA 0.149 4.705 4.556 -0.000 0.000 0.290 245 H C 0.479 175.836 175.328 0.048 0.000 1.065 245 H CA -0.025 56.073 56.048 0.083 0.000 1.477 245 H CB 0.195 30.022 29.762 0.107 0.000 1.484 245 H HN 0.395 nan 8.280 nan 0.000 0.504 246 C N 4.602 124.027 119.300 0.208 0.000 2.601 246 C HA -0.044 4.416 4.460 -0.000 0.000 0.409 246 C C 2.019 177.101 174.990 0.153 0.000 1.293 246 C CA -0.474 58.644 59.018 0.167 0.000 2.101 246 C CB -0.024 27.795 27.740 0.132 0.000 2.639 246 C HN 0.858 nan 8.230 nan 0.000 0.592 247 L N 4.927 126.203 121.223 0.088 0.000 1.965 247 L HA -0.207 4.133 4.340 -0.000 0.000 0.226 247 L C 2.504 179.453 176.870 0.130 0.000 1.083 247 L CA 2.883 57.735 54.840 0.019 0.000 0.790 247 L CB -1.395 40.416 42.059 -0.414 0.000 0.898 247 L HN 0.820 nan 8.230 nan 0.000 0.439 248 A N -1.436 121.428 122.820 0.074 0.000 1.915 248 A HA -0.354 3.966 4.320 -0.000 0.000 0.220 248 A C 2.558 180.202 177.584 0.101 0.000 1.198 248 A CA 2.960 55.048 52.037 0.085 0.000 0.647 248 A CB -1.482 17.560 19.000 0.070 0.000 0.825 248 A HN 0.687 nan 8.150 nan 0.000 0.456 249 S N -1.963 113.818 115.700 0.134 0.000 2.356 249 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 249 S C 1.788 176.456 174.600 0.114 0.000 1.032 249 S CA 1.607 59.890 58.200 0.138 0.000 1.005 249 S CB -0.519 62.806 63.200 0.207 0.000 0.867 249 S HN 0.549 nan 8.310 nan 0.000 0.449 250 F N 2.098 122.064 119.950 0.026 0.000 2.134 250 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 250 F C 2.525 178.199 175.800 -0.210 0.000 1.097 250 F CA 2.013 59.944 58.000 -0.115 0.000 1.264 250 F CB -0.906 38.036 39.000 -0.096 0.000 1.001 250 F HN 0.200 nan 8.300 nan 0.000 0.479 251 T N -0.299 114.308 114.554 0.088 0.000 2.665 251 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 251 T C 1.882 176.414 174.700 -0.280 0.000 1.035 251 T CA 1.827 63.857 62.100 -0.117 0.000 1.151 251 T CB -0.423 68.449 68.868 0.006 0.000 0.862 251 T HN 0.468 nan 8.240 nan 0.000 0.438 252 E N 0.114 120.224 120.200 -0.150 0.000 2.051 252 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 252 E C 2.197 178.689 176.600 -0.180 0.000 0.991 252 E CA 0.828 57.150 56.400 -0.131 0.000 0.799 252 E CB -0.157 29.512 29.700 -0.052 0.000 0.748 252 E HN 0.203 nan 8.360 nan 0.000 0.449 253 L N 0.794 121.871 121.223 -0.244 0.000 1.970 253 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 253 L C 2.590 179.219 176.870 -0.402 0.000 1.071 253 L CA 1.557 56.209 54.840 -0.313 0.000 0.751 253 L CB -1.110 40.701 42.059 -0.413 0.000 0.889 253 L HN 0.163 nan 8.230 nan 0.000 0.432 254 V N -0.729 118.800 119.914 -0.641 0.000 2.332 254 V HA -0.355 3.764 4.120 -0.000 0.000 0.248 254 V C 2.516 178.548 176.094 -0.104 0.000 1.055 254 V CA 1.998 64.005 62.300 -0.488 0.000 1.038 254 V CB -0.229 31.249 31.823 -0.576 0.000 0.651 254 V HN 0.638 nan 8.190 nan 0.000 0.450 255 Q N -0.520 119.192 119.800 -0.146 0.000 2.050 255 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 255 Q C 2.276 178.305 176.000 0.050 0.000 0.980 255 Q CA 2.078 57.867 55.803 -0.023 0.000 0.840 255 Q CB -0.273 28.386 28.738 -0.131 0.000 0.898 255 Q HN 0.856 nan 8.270 nan 0.000 0.424 256 E N 0.562 120.738 120.200 -0.040 0.000 2.160 256 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 256 E C 1.780 178.361 176.600 -0.032 0.000 0.991 256 E CA 0.929 57.312 56.400 -0.029 0.000 0.810 256 E CB -0.069 29.596 29.700 -0.059 0.000 0.742 256 E HN 0.304 nan 8.360 nan 0.000 0.466 257 A N 0.120 122.890 122.820 -0.084 0.000 2.070 257 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 257 A C 1.453 178.877 177.584 -0.267 0.000 1.159 257 A CA 0.896 52.811 52.037 -0.203 0.000 0.656 257 A CB -0.569 18.228 19.000 -0.340 0.000 0.800 257 A HN 0.379 nan 8.150 nan 0.000 0.453 258 F N -0.828 119.081 119.950 -0.067 0.000 2.693 258 F HA 0.351 4.878 4.527 -0.000 0.000 0.303 258 F C 1.740 177.526 175.800 -0.024 0.000 1.097 258 F CA 0.446 58.425 58.000 -0.036 0.000 1.330 258 F CB 0.131 39.115 39.000 -0.027 0.000 1.067 258 F HN 0.311 nan 8.300 nan 0.000 0.565 259 G N 0.541 109.400 108.800 0.098 0.000 2.225 259 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.267 259 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.267 259 G C 1.369 176.312 174.900 0.072 0.000 1.024 259 G CA 0.273 45.410 45.100 0.061 0.000 0.784 259 G HN 1.107 nan 8.290 nan 0.000 0.507 260 G N -1.442 107.413 108.800 0.092 0.000 2.212 260 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.266 260 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.266 260 G C 0.643 175.578 174.900 0.059 0.000 0.978 260 G CA 0.779 45.915 45.100 0.060 0.000 0.632 260 G HN 1.110 nan 8.290 nan 0.000 0.537 261 R N 0.832 121.387 120.500 0.092 0.000 3.266 261 R HA 0.540 4.880 4.340 -0.000 0.000 0.224 261 R C 0.643 176.970 176.300 0.045 0.000 1.525 261 R CA 0.531 56.675 56.100 0.073 0.000 1.364 261 R CB -1.240 29.115 30.300 0.091 0.000 1.276 261 R HN 1.118 nan 8.270 nan 0.000 0.660 262 C N -1.627 117.653 119.300 -0.033 0.000 3.211 262 C HA 0.485 4.944 4.460 -0.000 0.000 0.350 262 C C -1.285 173.642 174.990 -0.104 0.000 1.413 262 C CA -1.106 57.812 59.018 -0.168 0.000 1.203 262 C CB 1.735 29.198 27.740 -0.462 0.000 1.506 262 C HN 0.577 nan 8.230 nan 0.000 0.448 263 Q N 0.687 120.408 119.800 -0.131 0.000 2.309 263 Q HA 0.505 4.845 4.340 -0.000 0.000 0.270 263 Q C -0.987 174.993 176.000 -0.034 0.000 1.023 263 Q CA -0.093 55.683 55.803 -0.046 0.000 0.758 263 Q CB 0.953 29.673 28.738 -0.030 0.000 1.247 263 Q HN 0.817 nan 8.270 nan 0.000 0.455 264 H N 1.366 120.399 119.070 -0.061 0.000 2.502 264 H HA 0.748 5.304 4.556 -0.000 0.000 0.338 264 H C -1.032 174.310 175.328 0.024 0.000 1.155 264 H CA -0.023 56.011 56.048 -0.024 0.000 1.237 264 H CB 1.643 31.408 29.762 0.005 0.000 1.534 264 H HN 0.723 nan 8.280 nan 0.000 0.523 265 S N 3.063 118.289 115.700 -0.789 0.000 2.578 265 S HA 0.425 4.895 4.470 -0.000 0.000 0.272 265 S C -1.590 172.669 174.600 -0.568 0.000 1.145 265 S CA -0.568 57.364 58.200 -0.446 0.000 0.835 265 S CB 1.310 64.423 63.200 -0.145 0.000 1.104 265 S HN 0.622 nan 8.310 nan 0.000 0.458 266 V N 2.628 122.372 119.914 -0.285 0.000 2.808 266 V HA 0.802 4.922 4.120 -0.000 0.000 0.308 266 V C -1.747 174.265 176.094 -0.137 0.000 1.099 266 V CA -0.868 61.257 62.300 -0.292 0.000 0.920 266 V CB 1.446 33.044 31.823 -0.375 0.000 1.014 266 V HN 1.078 nan 8.190 nan 0.000 0.425 267 L N 5.238 126.327 121.223 -0.224 0.000 2.322 267 L HA 0.854 5.194 4.340 -0.000 0.000 0.269 267 L C 1.439 178.186 176.870 -0.206 0.000 1.012 267 L CA -0.106 54.626 54.840 -0.179 0.000 0.815 267 L CB 1.420 43.260 42.059 -0.364 0.000 1.295 267 L HN 0.744 nan 8.230 nan 0.000 0.438 268 G N -0.547 108.204 108.800 -0.082 0.000 2.707 268 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.204 268 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.204 268 G C 0.076 174.777 174.900 -0.333 0.000 1.435 268 G CA 0.385 45.388 45.100 -0.163 0.000 0.890 268 G HN 0.668 nan 8.290 nan 0.000 0.552 269 D N -0.163 120.138 120.400 -0.165 0.000 3.123 269 D HA 0.392 5.032 4.640 -0.000 0.000 0.305 269 D C -0.301 175.929 176.300 -0.118 0.000 1.373 269 D CA -0.592 53.293 54.000 -0.191 0.000 0.889 269 D CB -0.319 40.493 40.800 0.021 0.000 1.070 269 D HN 0.263 nan 8.370 nan 0.000 0.494 270 F N -0.305 119.404 119.950 -0.403 0.000 2.737 270 F HA -0.281 4.246 4.527 -0.000 0.000 0.288 270 F C 0.454 175.987 175.800 -0.445 0.000 0.708 270 F CA 0.433 58.059 58.000 -0.623 0.000 1.483 270 F CB -0.813 37.872 39.000 -0.526 0.000 1.745 270 F HN 0.003 nan 8.300 nan 0.000 0.354 271 K N -0.610 119.687 120.400 -0.173 0.000 2.395 271 K HA 0.649 4.969 4.320 -0.000 0.000 0.247 271 K C -2.754 173.814 176.600 -0.054 0.000 0.973 271 K CA -2.078 54.149 56.287 -0.100 0.000 0.828 271 K CB 1.027 33.447 32.500 -0.133 0.000 1.272 271 K HN -0.331 nan 8.250 nan 0.000 0.439 272 P HA 0.020 nan 4.420 nan 0.000 0.267 272 P C -1.115 176.243 177.300 0.098 0.000 1.200 272 P CA 0.127 63.249 63.100 0.037 0.000 0.772 272 P CB 0.147 31.862 31.700 0.026 0.000 0.855 273 Y N 2.924 123.224 120.300 0.000 0.000 2.350 273 Y HA 0.542 5.092 4.550 -0.000 0.000 0.338 273 Y C -0.396 175.537 175.900 0.054 0.000 0.961 273 Y CA -0.899 57.230 58.100 0.048 0.000 1.100 273 Y CB 1.500 40.019 38.460 0.099 0.000 1.179 273 Y HN 0.230 nan 8.280 nan 0.000 0.454 274 R N 7.013 127.124 120.500 -0.649 0.000 2.476 274 R HA 0.439 4.779 4.340 -0.000 0.000 0.305 274 R C -2.841 173.023 176.300 -0.727 0.000 0.965 274 R CA -2.082 53.723 56.100 -0.492 0.000 0.867 274 R CB 1.591 31.759 30.300 -0.220 0.000 1.176 274 R HN 0.465 nan 8.270 nan 0.000 0.447 275 P HA 0.010 nan 4.420 nan 0.000 0.264 275 P C 0.608 177.824 177.300 -0.139 0.000 1.183 275 P CA 0.894 63.846 63.100 -0.247 0.000 0.763 275 P CB 0.757 32.449 31.700 -0.012 0.000 0.807 276 G N 1.388 110.154 108.800 -0.056 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 0.168 175.048 174.900 -0.034 0.000 0.984 276 G CA 0.198 45.285 45.100 -0.021 0.000 0.633 276 G HN 0.778 nan 8.290 nan 0.000 0.525 277 Q N 0.247 119.994 119.800 -0.088 0.000 2.361 277 Q HA 0.659 4.999 4.340 -0.000 0.000 0.276 277 Q C 1.655 177.665 176.000 0.016 0.000 1.022 277 Q CA 0.612 56.384 55.803 -0.053 0.000 0.898 277 Q CB 1.029 29.707 28.738 -0.099 0.000 1.246 277 Q HN 0.997 nan 8.270 nan 0.000 0.410 278 A N 3.623 126.463 122.820 0.033 0.000 1.852 278 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 278 A C 0.672 178.299 177.584 0.073 0.000 1.215 278 A CA 1.374 53.441 52.037 0.050 0.000 0.641 278 A CB -1.162 17.869 19.000 0.052 0.000 0.838 278 A HN 0.872 nan 8.150 nan 0.000 0.450 279 Y N 0.387 120.673 120.300 -0.024 0.000 2.805 279 Y HA 0.253 4.803 4.550 -0.000 0.000 0.331 279 Y C -0.298 175.585 175.900 -0.028 0.000 1.241 279 Y CA 0.133 58.211 58.100 -0.037 0.000 1.546 279 Y CB 0.377 38.813 38.460 -0.040 0.000 1.248 279 Y HN 0.069 nan 8.280 nan 0.000 0.559 280 V N 10.008 129.521 119.914 -0.667 0.000 2.318 280 V HA 0.250 4.370 4.120 -0.000 0.000 0.271 280 V C -1.904 173.576 176.094 -1.023 0.000 1.030 280 V CA -1.804 60.137 62.300 -0.598 0.000 0.844 280 V CB 0.741 32.286 31.823 -0.464 0.000 1.015 280 V HN 0.706 nan 8.190 nan 0.000 0.460 281 P HA 0.165 nan 4.420 nan 0.000 0.275 281 P C 0.464 177.293 177.300 -0.786 0.000 1.228 281 P CA -0.253 62.388 63.100 -0.765 0.000 0.786 281 P CB 1.320 32.635 31.700 -0.642 0.000 0.927 282 C N 0.654 119.563 119.300 -0.652 0.000 2.512 282 C HA 0.134 4.594 4.460 -0.000 0.000 0.276 282 C C 0.818 175.223 174.990 -0.976 0.000 1.368 282 C CA 0.508 59.071 59.018 -0.758 0.000 1.755 282 C CB -1.250 26.098 27.740 -0.653 0.000 2.008 282 C HN 0.515 nan 8.230 nan 0.000 0.511 283 Y N -2.133 117.845 120.300 -0.537 0.000 2.605 283 Y HA 0.567 5.117 4.550 -0.000 0.000 0.343 283 Y C -0.500 174.939 175.900 -0.768 0.000 1.036 283 Y CA -1.062 56.740 58.100 -0.497 0.000 1.065 283 Y CB 1.059 39.311 38.460 -0.346 0.000 1.288 283 Y HN -0.078 nan 8.280 nan 0.000 0.481 284 F N 2.878 122.598 119.950 -0.383 0.000 2.496 284 F HA 0.444 4.971 4.527 -0.000 0.000 0.341 284 F C -0.844 174.538 175.800 -0.696 0.000 1.134 284 F CA -0.881 56.736 58.000 -0.639 0.000 0.968 284 F CB 1.056 39.594 39.000 -0.769 0.000 1.205 284 F HN 0.119 nan 8.300 nan 0.000 0.436 285 I N 4.186 124.448 120.570 -0.513 0.000 2.304 285 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 285 I C 0.122 176.010 176.117 -0.382 0.000 1.018 285 I CA -0.405 60.585 61.300 -0.517 0.000 1.260 285 I CB 0.257 37.703 38.000 -0.924 0.000 1.390 285 I HN 0.515 nan 8.210 nan 0.000 0.475 286 H N 5.451 124.436 119.070 -0.142 0.000 2.562 286 H HA 0.406 4.962 4.556 -0.000 0.000 0.314 286 H C -0.554 174.767 175.328 -0.012 0.000 1.079 286 H CA -0.445 55.591 56.048 -0.021 0.000 1.349 286 H CB 2.325 32.228 29.762 0.234 0.000 1.432 286 H HN 0.263 nan 8.280 nan 0.000 0.479 287 V N 6.036 125.951 119.914 0.001 0.000 2.357 287 V HA 0.181 4.301 4.120 -0.000 0.000 0.284 287 V C -0.152 175.907 176.094 -0.059 0.000 1.018 287 V CA -0.659 61.665 62.300 0.039 0.000 0.841 287 V CB 1.610 33.504 31.823 0.119 0.000 0.991 287 V HN 0.494 nan 8.190 nan 0.000 0.437 288 L N 4.575 125.762 121.223 -0.059 0.000 2.362 288 L HA 0.639 4.979 4.340 -0.000 0.000 0.271 288 L C -0.211 176.487 176.870 -0.287 0.000 1.002 288 L CA -0.474 54.236 54.840 -0.218 0.000 0.818 288 L CB 2.013 43.840 42.059 -0.387 0.000 1.298 288 L HN 0.650 nan 8.230 nan 0.000 0.420 289 K N 3.501 123.712 120.400 -0.315 0.000 2.559 289 K HA 0.252 4.572 4.320 -0.000 0.000 0.249 289 K C -0.422 176.038 176.600 -0.233 0.000 0.958 289 K CA -0.613 55.535 56.287 -0.231 0.000 0.901 289 K CB 1.530 33.942 32.500 -0.146 0.000 1.124 289 K HN 0.542 nan 8.250 nan 0.000 0.437 290 K N 2.167 122.463 120.400 -0.173 0.000 2.436 290 K HA -0.024 4.296 4.320 -0.000 0.000 0.275 290 K C 0.777 177.379 176.600 0.003 0.000 0.999 290 K CA 0.740 57.003 56.287 -0.040 0.000 0.980 290 K CB 0.722 33.326 32.500 0.174 0.000 0.919 290 K HN 0.779 nan 8.250 nan 0.000 0.484 291 T N -0.148 114.419 114.554 0.021 0.000 2.987 291 T HA 0.272 4.621 4.350 -0.000 0.000 0.248 291 T C 0.693 175.420 174.700 0.045 0.000 0.997 291 T CA 0.198 62.315 62.100 0.028 0.000 1.013 291 T CB 0.520 69.398 68.868 0.016 0.000 1.077 291 T HN 0.540 nan 8.240 nan 0.000 0.483 292 G N 0.000 108.836 108.800 0.060 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 45.134 45.100 0.057 0.000 0.502 292 G HN 0.000 nan 8.290 nan 0.000 0.925