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 3b35_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPPITQQATV TAWLPQVDAS QITGTISSLE SFTNRFYTTT SGAQASDWIA DATA SEQUENCE SEWQALSASL PNASVKQVSH SGYNQKSVVM TITGSEAPDE WIVIGGHLDS DATA SEQUENCE TIGSHTNEQS VAPGADDDAS GIAAVTEVIR VLSENNFQPK RSIAFMAYAA DATA SEQUENCE EEVGLRGSQD LANQYKSEGK NVVSALQLDA TNYKGSAQDV VFITDYTDSN DATA SEQUENCE FTQYLTQLMD EYLPSLTYGF DTcGYAcSDH ASWHNAGYPA AMPFESKFND DATA SEQUENCE YNPRIHTTQD TLANSDPTGS HAKKFTQLGL AYAIEMGSAT G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.202 176.300 -0.163 0.000 1.140 1 M CA 0.000 55.145 55.300 -0.259 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.330 0.000 1.302 2 P HA 0.628 nan 4.420 nan 0.000 0.279 2 P C -2.683 174.667 177.300 0.084 0.000 1.252 2 P CA -0.771 62.304 63.100 -0.042 0.000 0.811 2 P CB -0.368 31.302 31.700 -0.050 0.000 1.035 3 P HA 0.178 nan 4.420 nan 0.000 0.270 3 P C -0.070 177.308 177.300 0.129 0.000 1.223 3 P CA -0.055 63.104 63.100 0.099 0.000 0.785 3 P CB 0.727 32.458 31.700 0.051 0.000 0.923 4 I N 2.066 122.706 120.570 0.116 0.000 2.436 4 I HA 0.030 4.201 4.170 0.002 0.000 0.289 4 I C 1.381 177.544 176.117 0.076 0.000 1.083 4 I CA 0.535 61.901 61.300 0.110 0.000 1.372 4 I CB 0.318 38.328 38.000 0.018 0.000 1.408 4 I HN 0.519 nan 8.210 nan 0.000 0.516 5 T N 0.851 115.461 114.554 0.092 0.000 3.130 5 T HA 0.114 4.465 4.350 0.002 0.000 0.288 5 T C 0.713 175.441 174.700 0.047 0.000 0.936 5 T CA -0.339 61.793 62.100 0.054 0.000 0.897 5 T CB 0.339 69.227 68.868 0.034 0.000 1.178 5 T HN 0.425 nan 8.240 nan 0.000 0.543 6 Q N 1.207 121.050 119.800 0.072 0.000 2.268 6 Q HA 0.348 4.689 4.340 0.002 0.000 0.289 6 Q C 0.889 176.895 176.000 0.010 0.000 0.893 6 Q CA -0.017 55.787 55.803 0.002 0.000 1.057 6 Q CB 0.851 29.561 28.738 -0.045 0.000 1.173 6 Q HN 0.539 nan 8.270 nan 0.000 0.449 7 Q N 0.810 120.670 119.800 0.101 0.000 2.096 7 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 7 Q C 2.035 178.050 176.000 0.025 0.000 0.982 7 Q CA 1.978 57.886 55.803 0.174 0.000 0.850 7 Q CB -0.304 28.518 28.738 0.140 0.000 0.901 7 Q HN 0.495 nan 8.270 nan 0.000 0.422 8 A N -0.023 122.774 122.820 -0.039 0.000 1.883 8 A HA -0.221 4.100 4.320 0.002 0.000 0.217 8 A C 2.258 179.721 177.584 -0.201 0.000 1.186 8 A CA 2.045 54.033 52.037 -0.082 0.000 0.624 8 A CB -1.008 17.949 19.000 -0.071 0.000 0.822 8 A HN 0.394 nan 8.150 nan 0.000 0.444 9 T N -0.467 113.891 114.554 -0.327 0.000 2.737 9 T HA -0.080 4.271 4.350 0.002 0.000 0.265 9 T C 1.916 176.172 174.700 -0.739 0.000 1.038 9 T CA 1.481 63.159 62.100 -0.703 0.000 1.144 9 T CB -0.432 67.957 68.868 -0.798 0.000 0.866 9 T HN 0.149 nan 8.240 nan 0.000 0.434 10 V N 2.476 122.090 119.914 -0.500 0.000 2.295 10 V HA -0.199 3.922 4.120 0.002 0.000 0.246 10 V C 3.038 178.933 176.094 -0.332 0.000 1.049 10 V CA 2.242 64.233 62.300 -0.515 0.000 1.024 10 V CB -1.444 29.819 31.823 -0.934 0.000 0.648 10 V HN 0.734 nan 8.190 nan 0.000 0.447 11 T N -1.339 113.103 114.554 -0.188 0.000 2.915 11 T HA -0.039 4.312 4.350 0.002 0.000 0.269 11 T C 1.812 176.497 174.700 -0.025 0.000 1.071 11 T CA 1.317 63.390 62.100 -0.046 0.000 1.132 11 T CB -0.280 68.612 68.868 0.041 0.000 0.878 11 T HN 0.459 nan 8.240 nan 0.000 0.479 12 A N 0.480 123.260 122.820 -0.066 0.000 1.930 12 A HA 0.159 4.480 4.320 0.002 0.000 0.215 12 A C 2.033 179.767 177.584 0.250 0.000 1.176 12 A CA 0.786 52.860 52.037 0.062 0.000 0.632 12 A CB -0.829 18.193 19.000 0.038 0.000 0.819 12 A HN 0.660 nan 8.150 nan 0.000 0.445 13 W N -1.049 120.207 121.300 -0.073 0.000 2.704 13 W HA 0.239 4.900 4.660 0.001 0.000 0.266 13 W C 1.621 178.087 176.519 -0.088 0.000 1.266 13 W CA -0.307 56.987 57.345 -0.085 0.000 1.377 13 W CB -1.124 28.268 29.460 -0.114 0.000 1.082 13 W HN 0.210 nan 8.180 nan 0.000 0.608 14 L N 0.967 122.251 121.223 0.102 0.000 2.043 14 L HA -0.160 4.181 4.340 0.002 0.000 0.212 14 L C -0.432 176.462 176.870 0.040 0.000 1.075 14 L CA 2.172 57.032 54.840 0.033 0.000 0.752 14 L CB -2.166 39.878 42.059 -0.026 0.000 0.891 14 L HN -0.181 nan 8.230 nan 0.000 0.432 15 P HA -0.152 nan 4.420 nan 0.000 0.225 15 P C 1.258 178.577 177.300 0.032 0.000 1.148 15 P CA 1.018 64.141 63.100 0.039 0.000 0.779 15 P CB -0.052 31.674 31.700 0.043 0.000 0.780 16 Q N -1.032 118.790 119.800 0.036 0.000 2.378 16 Q HA 0.021 4.362 4.340 0.002 0.000 0.205 16 Q C 0.337 176.332 176.000 -0.009 0.000 0.954 16 Q CA 0.210 56.015 55.803 0.003 0.000 0.901 16 Q CB -0.153 28.569 28.738 -0.027 0.000 0.981 16 Q HN 0.109 nan 8.270 nan 0.000 0.483 17 V N 2.626 122.542 119.914 0.004 0.000 2.599 17 V HA -0.060 4.061 4.120 0.002 0.000 0.300 17 V C -0.007 176.092 176.094 0.008 0.000 1.034 17 V CA 0.441 62.743 62.300 0.002 0.000 1.115 17 V CB 0.635 32.465 31.823 0.012 0.000 0.934 17 V HN 0.135 nan 8.190 nan 0.000 0.485 18 D N 3.833 124.238 120.400 0.008 0.000 2.471 18 D HA 0.515 5.157 4.640 0.002 0.000 0.245 18 D C 0.666 176.981 176.300 0.025 0.000 1.116 18 D CA -0.091 53.917 54.000 0.014 0.000 0.853 18 D CB 1.945 42.748 40.800 0.006 0.000 1.123 18 D HN 0.493 nan 8.370 nan 0.000 0.540 19 A N 2.973 125.811 122.820 0.030 0.000 2.024 19 A HA -0.158 4.163 4.320 0.002 0.000 0.220 19 A C 2.068 179.676 177.584 0.040 0.000 1.164 19 A CA 1.826 53.886 52.037 0.039 0.000 0.643 19 A CB -0.237 18.787 19.000 0.040 0.000 0.806 19 A HN 0.513 nan 8.150 nan 0.000 0.451 20 S N -1.153 114.567 115.700 0.033 0.000 2.383 20 S HA -0.165 4.306 4.470 0.002 0.000 0.227 20 S C 2.108 176.734 174.600 0.043 0.000 1.026 20 S CA 1.421 59.641 58.200 0.034 0.000 0.981 20 S CB -0.323 62.892 63.200 0.027 0.000 0.818 20 S HN 0.590 nan 8.310 nan 0.000 0.472 21 Q N 0.676 120.500 119.800 0.041 0.000 2.167 21 Q HA 0.059 4.400 4.340 0.002 0.000 0.202 21 Q C 2.181 178.226 176.000 0.074 0.000 0.970 21 Q CA 1.047 56.882 55.803 0.052 0.000 0.855 21 Q CB -0.459 28.300 28.738 0.035 0.000 0.911 21 Q HN 0.621 nan 8.270 nan 0.000 0.438 22 I N 0.849 121.459 120.570 0.067 0.000 2.163 22 I HA -0.256 3.915 4.170 0.002 0.000 0.240 22 I C 2.396 178.560 176.117 0.080 0.000 1.081 22 I CA 1.786 63.134 61.300 0.079 0.000 1.353 22 I CB -0.587 37.454 38.000 0.070 0.000 1.054 22 I HN 0.249 nan 8.210 nan 0.000 0.407 23 T N -1.449 113.144 114.554 0.064 0.000 2.915 23 T HA -0.025 4.326 4.350 0.002 0.000 0.269 23 T C 1.970 176.704 174.700 0.058 0.000 1.071 23 T CA 0.888 63.021 62.100 0.055 0.000 1.132 23 T CB -0.918 67.976 68.868 0.044 0.000 0.878 23 T HN 0.427 nan 8.240 nan 0.000 0.479 24 G N 1.552 110.395 108.800 0.071 0.000 2.421 24 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 24 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 24 G C 1.687 176.661 174.900 0.124 0.000 1.171 24 G CA 1.383 46.535 45.100 0.087 0.000 0.775 24 G HN 0.525 nan 8.290 nan 0.000 0.543 25 T N 1.335 115.986 114.554 0.162 0.000 2.737 25 T HA -0.030 4.322 4.350 0.002 0.000 0.265 25 T C 2.412 177.182 174.700 0.116 0.000 1.038 25 T CA 1.018 63.261 62.100 0.238 0.000 1.144 25 T CB -0.154 68.877 68.868 0.273 0.000 0.866 25 T HN 0.251 nan 8.240 nan 0.000 0.434 26 I N 1.992 122.610 120.570 0.079 0.000 2.179 26 I HA -0.205 3.966 4.170 0.002 0.000 0.242 26 I C 2.857 178.970 176.117 -0.007 0.000 1.088 26 I CA 1.461 62.781 61.300 0.035 0.000 1.357 26 I CB -0.545 37.477 38.000 0.036 0.000 1.051 26 I HN 0.327 nan 8.210 nan 0.000 0.409 27 S N -0.026 115.671 115.700 -0.004 0.000 2.382 27 S HA -0.164 4.308 4.470 0.002 0.000 0.228 27 S C 2.093 176.637 174.600 -0.095 0.000 1.027 27 S CA 1.516 59.696 58.200 -0.033 0.000 0.991 27 S CB -0.602 62.590 63.200 -0.014 0.000 0.823 27 S HN 0.338 nan 8.310 nan 0.000 0.469 28 S N 2.250 117.877 115.700 -0.120 0.000 2.356 28 S HA 0.103 4.574 4.470 0.002 0.000 0.223 28 S C 1.842 176.176 174.600 -0.443 0.000 1.032 28 S CA 1.396 59.412 58.200 -0.306 0.000 1.005 28 S CB -0.617 62.391 63.200 -0.320 0.000 0.867 28 S HN 0.443 nan 8.310 nan 0.000 0.449 29 L N 1.481 122.514 121.223 -0.316 0.000 2.083 29 L HA -0.142 4.199 4.340 0.002 0.000 0.209 29 L C 2.649 179.527 176.870 0.013 0.000 1.083 29 L CA 1.469 56.234 54.840 -0.125 0.000 0.752 29 L CB -0.628 41.394 42.059 -0.063 0.000 0.899 29 L HN 0.514 nan 8.230 nan 0.000 0.433 30 E N -0.830 119.343 120.200 -0.045 0.000 2.478 30 E HA -0.111 4.240 4.350 0.002 0.000 0.198 30 E C 1.814 178.383 176.600 -0.051 0.000 1.046 30 E CA 0.922 57.311 56.400 -0.018 0.000 0.870 30 E CB -0.033 29.655 29.700 -0.019 0.000 0.818 30 E HN 0.292 nan 8.360 nan 0.000 0.527 31 S N 0.430 116.040 115.700 -0.150 0.000 2.406 31 S HA 0.006 4.477 4.470 0.002 0.000 0.228 31 S C 0.247 174.700 174.600 -0.246 0.000 1.020 31 S CA 0.246 58.311 58.200 -0.225 0.000 0.965 31 S CB -0.327 62.674 63.200 -0.332 0.000 0.798 31 S HN 0.219 nan 8.310 nan 0.000 0.488 32 F N 2.593 122.454 119.950 -0.149 0.000 2.607 32 F HA 0.010 4.538 4.527 0.002 0.000 0.374 32 F C 1.987 177.748 175.800 -0.064 0.000 1.104 32 F CA 0.141 58.078 58.000 -0.105 0.000 1.296 32 F CB -0.044 38.890 39.000 -0.109 0.000 1.085 32 F HN -0.033 nan 8.300 nan 0.000 0.584 33 T N 1.643 116.271 114.554 0.124 0.000 2.665 33 T HA -0.195 4.156 4.350 0.002 0.000 0.268 33 T C 0.322 175.063 174.700 0.068 0.000 1.035 33 T CA 2.003 64.140 62.100 0.062 0.000 1.151 33 T CB -0.499 68.396 68.868 0.045 0.000 0.862 33 T HN 0.749 nan 8.240 nan 0.000 0.438 34 N N -0.697 118.063 118.700 0.101 0.000 2.934 34 N HA 0.402 5.143 4.740 0.002 0.000 0.253 34 N C -1.047 174.522 175.510 0.098 0.000 1.466 34 N CA -1.082 52.021 53.050 0.088 0.000 0.858 34 N CB 1.093 39.611 38.487 0.052 0.000 1.459 34 N HN -0.104 nan 8.380 nan 0.000 0.532 35 R N -0.535 120.017 120.500 0.087 0.000 2.748 35 R HA 0.290 4.631 4.340 0.002 0.000 0.395 35 R C -0.852 175.518 176.300 0.115 0.000 1.128 35 R CA -0.515 55.599 56.100 0.023 0.000 1.042 35 R CB -0.167 30.101 30.300 -0.053 0.000 1.392 35 R HN 0.386 nan 8.270 nan 0.000 0.582 36 F N 1.513 121.462 119.950 -0.002 0.000 2.459 36 F HA -0.060 4.468 4.527 0.002 0.000 0.346 36 F C 1.489 177.332 175.800 0.072 0.000 1.128 36 F CA -0.792 57.233 58.000 0.041 0.000 1.268 36 F CB 0.536 39.549 39.000 0.021 0.000 1.161 36 F HN 0.208 nan 8.300 nan 0.000 0.583 37 Y N 0.924 120.790 120.300 -0.724 0.000 2.403 37 Y HA -0.052 4.499 4.550 0.002 0.000 0.291 37 Y C 1.618 177.355 175.900 -0.271 0.000 1.143 37 Y CA 1.374 59.162 58.100 -0.520 0.000 1.257 37 Y CB -2.047 35.919 38.460 -0.823 0.000 0.984 37 Y HN 0.490 nan 8.280 nan 0.000 0.550 38 T N -2.305 111.853 114.554 -0.659 0.000 3.092 38 T HA 0.236 4.587 4.350 0.002 0.000 0.258 38 T C 0.587 175.230 174.700 -0.095 0.000 1.031 38 T CA 0.123 61.958 62.100 -0.442 0.000 0.925 38 T CB -0.805 67.723 68.868 -0.566 0.000 1.036 38 T HN 0.477 nan 8.240 nan 0.000 0.544 39 T N -0.613 113.952 114.554 0.018 0.000 2.944 39 T HA 0.414 4.765 4.350 0.002 0.000 0.284 39 T C 1.673 176.391 174.700 0.030 0.000 1.010 39 T CA 0.110 62.243 62.100 0.054 0.000 1.025 39 T CB 1.535 70.468 68.868 0.109 0.000 1.079 39 T HN 0.170 nan 8.240 nan 0.000 0.516 40 T N -0.693 113.882 114.554 0.036 0.000 2.788 40 T HA -0.163 4.188 4.350 0.002 0.000 0.268 40 T C 2.157 176.886 174.700 0.047 0.000 1.044 40 T CA 1.579 63.702 62.100 0.038 0.000 1.139 40 T CB -1.152 67.742 68.868 0.043 0.000 0.867 40 T HN 0.774 nan 8.240 nan 0.000 0.454 41 S N 1.453 117.194 115.700 0.068 0.000 2.402 41 S HA 0.121 4.592 4.470 0.002 0.000 0.229 41 S C 2.420 176.969 174.600 -0.085 0.000 1.021 41 S CA 0.781 59.034 58.200 0.088 0.000 0.974 41 S CB -1.327 61.983 63.200 0.184 0.000 0.800 41 S HN 0.678 nan 8.310 nan 0.000 0.484 42 G N 1.509 110.286 108.800 -0.037 0.000 2.422 42 G HA2 0.088 4.049 3.960 0.002 0.000 0.218 42 G HA3 0.088 4.049 3.960 0.002 0.000 0.218 42 G C 1.608 176.453 174.900 -0.092 0.000 1.146 42 G CA 0.736 45.793 45.100 -0.071 0.000 0.769 42 G HN 0.746 nan 8.290 nan 0.000 0.547 43 A N 0.405 123.199 122.820 -0.044 0.000 1.897 43 A HA 0.010 4.331 4.320 0.002 0.000 0.215 43 A C 2.312 179.867 177.584 -0.049 0.000 1.181 43 A CA 1.702 53.726 52.037 -0.022 0.000 0.620 43 A CB -0.326 18.679 19.000 0.008 0.000 0.821 43 A HN 0.425 nan 8.150 nan 0.000 0.443 44 Q N -0.474 119.292 119.800 -0.056 0.000 2.224 44 Q HA -0.002 4.339 4.340 0.002 0.000 0.203 44 Q C 2.277 178.172 176.000 -0.175 0.000 0.970 44 Q CA 1.103 56.903 55.803 -0.005 0.000 0.865 44 Q CB -0.356 28.480 28.738 0.165 0.000 0.922 44 Q HN 0.678 nan 8.270 nan 0.000 0.445 45 A N 0.414 122.863 122.820 -0.617 0.000 1.930 45 A HA -0.198 4.123 4.320 0.002 0.000 0.217 45 A C 2.169 179.613 177.584 -0.232 0.000 1.175 45 A CA 1.619 53.146 52.037 -0.850 0.000 0.627 45 A CB -0.696 17.696 19.000 -1.013 0.000 0.815 45 A HN 0.311 nan 8.150 nan 0.000 0.443 46 S N -0.106 115.501 115.700 -0.156 0.000 2.356 46 S HA -0.208 4.263 4.470 0.002 0.000 0.223 46 S C 1.693 176.261 174.600 -0.052 0.000 1.032 46 S CA 1.818 59.967 58.200 -0.085 0.000 1.005 46 S CB -0.537 62.640 63.200 -0.039 0.000 0.867 46 S HN 0.561 nan 8.310 nan 0.000 0.449 47 D N -0.051 120.346 120.400 -0.005 0.000 2.123 47 D HA -0.123 4.518 4.640 0.002 0.000 0.196 47 D C 1.343 177.682 176.300 0.064 0.000 0.992 47 D CA 1.092 55.108 54.000 0.028 0.000 0.833 47 D CB -0.536 40.301 40.800 0.062 0.000 0.954 47 D HN 0.674 nan 8.370 nan 0.000 0.455 48 W N 1.265 122.544 121.300 -0.035 0.000 2.358 48 W HA -0.109 4.552 4.660 0.001 0.000 0.303 48 W C 2.120 178.596 176.519 -0.071 0.000 1.208 48 W CA 1.168 58.529 57.345 0.027 0.000 1.274 48 W CB -0.309 29.272 29.460 0.202 0.000 1.138 48 W HN -0.110 nan 8.180 nan 0.000 0.515 49 I N 0.508 121.109 120.570 0.052 0.000 2.252 49 I HA -0.295 3.876 4.170 0.002 0.000 0.245 49 I C 2.629 178.411 176.117 -0.558 0.000 1.102 49 I CA 1.409 62.503 61.300 -0.344 0.000 1.385 49 I CB -1.102 36.642 38.000 -0.427 0.000 1.064 49 I HN 0.070 nan 8.210 nan 0.000 0.414 50 A N -0.213 122.404 122.820 -0.339 0.000 1.940 50 A HA -0.265 4.056 4.320 0.002 0.000 0.219 50 A C 2.495 179.998 177.584 -0.135 0.000 1.176 50 A CA 2.345 54.264 52.037 -0.197 0.000 0.631 50 A CB -0.834 18.108 19.000 -0.097 0.000 0.814 50 A HN 0.405 nan 8.150 nan 0.000 0.446 51 S N -0.854 114.733 115.700 -0.188 0.000 2.368 51 S HA -0.157 4.315 4.470 0.002 0.000 0.225 51 S C 1.968 176.424 174.600 -0.240 0.000 1.030 51 S CA 1.471 59.554 58.200 -0.195 0.000 0.999 51 S CB -0.355 62.706 63.200 -0.232 0.000 0.844 51 S HN 0.573 nan 8.310 nan 0.000 0.459 52 E N 0.049 120.007 120.200 -0.404 0.000 2.077 52 E HA -0.115 4.236 4.350 0.002 0.000 0.193 52 E C 1.753 178.383 176.600 0.051 0.000 0.989 52 E CA 0.948 57.168 56.400 -0.301 0.000 0.800 52 E CB -0.312 29.091 29.700 -0.494 0.000 0.746 52 E HN 0.690 nan 8.360 nan 0.000 0.452 53 W N 1.278 122.468 121.300 -0.182 0.000 2.418 53 W HA -0.050 4.611 4.660 0.002 0.000 0.292 53 W C 2.436 178.889 176.519 -0.110 0.000 1.213 53 W CA 0.359 57.624 57.345 -0.134 0.000 1.283 53 W CB -1.055 28.349 29.460 -0.093 0.000 1.119 53 W HN 0.175 nan 8.180 nan 0.000 0.542 54 Q N 0.906 120.781 119.800 0.125 0.000 2.084 54 Q HA -0.125 4.216 4.340 0.002 0.000 0.202 54 Q C 2.235 178.241 176.000 0.010 0.000 0.978 54 Q CA 2.659 58.495 55.803 0.053 0.000 0.844 54 Q CB -0.722 28.030 28.738 0.024 0.000 0.898 54 Q HN 0.088 nan 8.270 nan 0.000 0.426 55 A N 0.220 123.032 122.820 -0.014 0.000 1.858 55 A HA -0.143 4.179 4.320 0.002 0.000 0.216 55 A C 2.159 179.720 177.584 -0.038 0.000 1.190 55 A CA 1.531 53.547 52.037 -0.034 0.000 0.617 55 A CB -0.912 18.053 19.000 -0.058 0.000 0.827 55 A HN 0.461 nan 8.150 nan 0.000 0.443 56 L N 0.297 121.496 121.223 -0.041 0.000 2.079 56 L HA -0.161 4.180 4.340 0.002 0.000 0.210 56 L C 2.464 179.281 176.870 -0.089 0.000 1.081 56 L CA 1.670 56.465 54.840 -0.076 0.000 0.752 56 L CB -0.277 41.718 42.059 -0.107 0.000 0.896 56 L HN 0.616 nan 8.230 nan 0.000 0.433 57 S N -1.576 114.082 115.700 -0.071 0.000 2.554 57 S HA 0.257 4.729 4.470 0.002 0.000 0.226 57 S C 1.852 176.433 174.600 -0.031 0.000 0.980 57 S CA 0.161 58.320 58.200 -0.068 0.000 0.939 57 S CB 0.493 63.646 63.200 -0.078 0.000 0.832 57 S HN 0.232 nan 8.310 nan 0.000 0.486 58 A N 2.021 124.826 122.820 -0.025 0.000 1.940 58 A HA -0.092 4.229 4.320 0.002 0.000 0.221 58 A C 1.845 179.420 177.584 -0.014 0.000 1.190 58 A CA 2.094 54.122 52.037 -0.016 0.000 0.647 58 A CB -1.034 17.955 19.000 -0.018 0.000 0.821 58 A HN 1.499 nan 8.150 nan 0.000 0.457 59 S N -4.785 110.903 115.700 -0.021 0.000 1.767 59 S HA -0.098 4.373 4.470 0.002 0.000 0.249 59 S C -0.296 174.284 174.600 -0.034 0.000 1.175 59 S CA 0.810 58.990 58.200 -0.033 0.000 1.181 59 S CB -1.825 61.349 63.200 -0.043 0.000 1.453 59 S HN 1.930 nan 8.310 nan 0.000 0.574 60 L N 2.205 123.415 121.223 -0.022 0.000 2.847 60 L HA 0.544 4.885 4.340 0.002 0.000 0.261 60 L C -2.674 174.192 176.870 -0.006 0.000 0.926 60 L CA -0.694 54.136 54.840 -0.016 0.000 1.010 60 L CB 1.421 43.468 42.059 -0.019 0.000 1.538 60 L HN -0.052 nan 8.230 nan 0.000 0.465 61 P HA 0.169 nan 4.420 nan 0.000 0.261 61 P C -0.407 176.887 177.300 -0.009 0.000 1.173 61 P CA 0.654 63.748 63.100 -0.011 0.000 0.760 61 P CB 0.324 32.011 31.700 -0.021 0.000 0.783 62 N N -1.523 117.176 118.700 -0.001 0.000 2.882 62 N HA -0.151 4.590 4.740 0.002 0.000 0.249 62 N C -0.244 175.285 175.510 0.031 0.000 1.079 62 N CA 1.302 54.354 53.050 0.003 0.000 0.800 62 N CB -1.763 36.708 38.487 -0.026 0.000 1.124 62 N HN 0.661 nan 8.380 nan 0.000 0.557 63 A N 0.454 123.299 122.820 0.042 0.000 2.330 63 A HA 0.775 5.096 4.320 0.002 0.000 0.327 63 A C 0.354 177.986 177.584 0.081 0.000 1.155 63 A CA 0.144 52.224 52.037 0.072 0.000 0.803 63 A CB 1.416 20.446 19.000 0.050 0.000 1.208 63 A HN 0.518 nan 8.150 nan 0.000 0.477 64 S N 0.884 116.655 115.700 0.119 0.000 2.548 64 S HA 0.658 5.129 4.470 0.002 0.000 0.276 64 S C -1.140 173.554 174.600 0.156 0.000 1.129 64 S CA -0.585 57.686 58.200 0.119 0.000 0.931 64 S CB 1.327 64.597 63.200 0.116 0.000 1.068 64 S HN 0.884 nan 8.310 nan 0.000 0.480 65 V N 3.682 123.680 119.914 0.139 0.000 2.417 65 V HA 0.600 4.721 4.120 0.002 0.000 0.291 65 V C -0.192 175.981 176.094 0.132 0.000 1.024 65 V CA -0.464 61.941 62.300 0.174 0.000 0.861 65 V CB 1.376 33.303 31.823 0.174 0.000 0.985 65 V HN 0.945 nan 8.190 nan 0.000 0.436 66 K N 3.657 124.144 120.400 0.145 0.000 2.443 66 K HA 0.676 4.997 4.320 0.002 0.000 0.251 66 K C -1.245 175.404 176.600 0.080 0.000 0.972 66 K CA -0.958 55.388 56.287 0.098 0.000 0.833 66 K CB 2.863 35.422 32.500 0.100 0.000 1.317 66 K HN 0.568 nan 8.250 nan 0.000 0.441 67 Q N 1.275 121.100 119.800 0.041 0.000 2.325 67 Q HA 0.360 4.701 4.340 0.002 0.000 0.270 67 Q C -1.151 174.841 176.000 -0.013 0.000 1.020 67 Q CA -0.790 55.023 55.803 0.017 0.000 0.785 67 Q CB 2.390 31.128 28.738 -0.000 0.000 1.259 67 Q HN 0.242 nan 8.270 nan 0.000 0.452 68 V N 2.258 122.150 119.914 -0.036 0.000 2.407 68 V HA 0.273 4.394 4.120 0.002 0.000 0.278 68 V C 0.082 175.969 176.094 -0.344 0.000 1.037 68 V CA -0.389 61.820 62.300 -0.151 0.000 0.900 68 V CB 1.514 33.262 31.823 -0.124 0.000 0.983 68 V HN 0.737 nan 8.190 nan 0.000 0.459 69 S N 4.132 119.638 115.700 -0.322 0.000 2.601 69 S HA 0.506 4.977 4.470 0.002 0.000 0.271 69 S C -0.410 173.840 174.600 -0.584 0.000 1.305 69 S CA -0.470 57.520 58.200 -0.351 0.000 1.022 69 S CB 0.325 63.413 63.200 -0.186 0.000 0.940 69 S HN 0.762 nan 8.310 nan 0.000 0.525 70 H N 0.331 119.249 119.070 -0.252 0.000 2.768 70 H HA 0.322 4.879 4.556 0.002 0.000 0.371 70 H C -0.419 174.626 175.328 -0.471 0.000 1.151 70 H CA -0.700 55.123 56.048 -0.374 0.000 1.165 70 H CB 1.600 31.012 29.762 -0.584 0.000 1.722 70 H HN 0.663 nan 8.280 nan 0.000 0.543 71 S N 0.196 115.788 115.700 -0.181 0.000 2.510 71 S HA 0.367 4.839 4.470 0.002 0.000 0.279 71 S C 1.292 175.812 174.600 -0.133 0.000 1.284 71 S CA 0.367 58.488 58.200 -0.131 0.000 1.059 71 S CB 0.777 63.952 63.200 -0.042 0.000 0.901 71 S HN 1.048 nan 8.310 nan 0.000 0.491 72 G N 1.647 110.397 108.800 -0.084 0.000 2.194 72 G HA2 -0.181 3.780 3.960 0.002 0.000 0.236 72 G HA3 -0.181 3.780 3.960 0.002 0.000 0.236 72 G C -0.240 174.733 174.900 0.122 0.000 0.987 72 G CA 0.296 45.421 45.100 0.042 0.000 0.635 72 G HN 1.704 nan 8.290 nan 0.000 0.520 73 Y N -2.860 117.445 120.300 0.007 0.000 2.638 73 Y HA 0.759 5.310 4.550 0.002 0.000 0.335 73 Y C 0.281 176.169 175.900 -0.019 0.000 1.155 73 Y CA -0.998 57.061 58.100 -0.067 0.000 1.046 73 Y CB 0.181 38.566 38.460 -0.127 0.000 1.303 73 Y HN -0.179 nan 8.280 nan 0.000 0.460 74 N N -0.189 118.583 118.700 0.121 0.000 2.405 74 N HA -0.024 4.717 4.740 0.002 0.000 0.175 74 N C -0.178 175.398 175.510 0.111 0.000 1.051 74 N CA 0.350 53.432 53.050 0.054 0.000 0.899 74 N CB 0.235 38.734 38.487 0.021 0.000 1.000 74 N HN 0.786 nan 8.380 nan 0.000 0.451 75 Q N 1.506 121.460 119.800 0.256 0.000 2.311 75 Q HA 0.079 4.420 4.340 0.002 0.000 0.272 75 Q C -0.810 175.370 176.000 0.299 0.000 1.012 75 Q CA 0.335 56.279 55.803 0.234 0.000 0.891 75 Q CB 0.509 29.379 28.738 0.221 0.000 1.201 75 Q HN 0.002 nan 8.270 nan 0.000 0.391 76 K N 1.867 122.374 120.400 0.178 0.000 2.156 76 K HA 0.368 4.689 4.320 0.002 0.000 0.254 76 K C -0.726 175.992 176.600 0.196 0.000 0.950 76 K CA -0.623 55.766 56.287 0.169 0.000 0.849 76 K CB 1.812 34.336 32.500 0.040 0.000 1.100 76 K HN 0.492 nan 8.250 nan 0.000 0.434 77 S N 1.098 116.973 115.700 0.291 0.000 2.580 77 S HA 0.221 4.692 4.470 0.002 0.000 0.274 77 S C -0.205 174.455 174.600 0.099 0.000 1.329 77 S CA -0.870 57.476 58.200 0.243 0.000 1.036 77 S CB 0.856 64.302 63.200 0.411 0.000 0.919 77 S HN 0.257 nan 8.310 nan 0.000 0.515 78 V N 3.297 123.222 119.914 0.018 0.000 2.427 78 V HA 0.524 4.645 4.120 0.002 0.000 0.286 78 V C -0.345 175.845 176.094 0.160 0.000 1.034 78 V CA -0.579 61.715 62.300 -0.010 0.000 0.893 78 V CB 1.436 33.082 31.823 -0.294 0.000 0.982 78 V HN 0.643 nan 8.190 nan 0.000 0.452 79 V N 5.618 125.684 119.914 0.253 0.000 2.525 79 V HA 0.489 4.610 4.120 0.002 0.000 0.299 79 V C -0.325 176.013 176.094 0.408 0.000 1.034 79 V CA -0.408 62.104 62.300 0.354 0.000 0.863 79 V CB 1.775 33.755 31.823 0.261 0.000 0.999 79 V HN 0.920 nan 8.190 nan 0.000 0.423 80 M N 4.963 124.863 119.600 0.500 0.000 2.294 80 M HA 0.664 5.145 4.480 0.002 0.000 0.335 80 M C -0.159 176.411 176.300 0.450 0.000 1.079 80 M CA -0.144 55.393 55.300 0.395 0.000 0.982 80 M CB 1.884 34.636 32.600 0.254 0.000 1.651 80 M HN 0.867 nan 8.290 nan 0.000 0.437 81 T N 2.854 117.632 114.554 0.374 0.000 2.885 81 T HA 0.730 5.081 4.350 0.002 0.000 0.285 81 T C -0.492 174.389 174.700 0.302 0.000 1.019 81 T CA -0.783 61.564 62.100 0.411 0.000 1.010 81 T CB 1.351 70.506 68.868 0.480 0.000 1.022 81 T HN 0.634 nan 8.240 nan 0.000 0.466 82 I N 1.964 122.680 120.570 0.244 0.000 2.436 82 I HA 0.306 4.477 4.170 0.002 0.000 0.289 82 I C 0.152 176.234 176.117 -0.058 0.000 1.010 82 I CA -0.896 60.468 61.300 0.106 0.000 1.098 82 I CB 2.254 40.336 38.000 0.137 0.000 1.266 82 I HN 0.661 nan 8.210 nan 0.000 0.434 83 T N 4.538 119.045 114.554 -0.079 0.000 2.851 83 T HA 0.268 4.619 4.350 0.002 0.000 0.298 83 T C 0.613 175.175 174.700 -0.230 0.000 0.977 83 T CA -0.399 61.596 62.100 -0.175 0.000 1.126 83 T CB 1.014 69.831 68.868 -0.085 0.000 0.916 83 T HN 0.782 nan 8.240 nan 0.000 0.529 84 G N 1.321 109.925 108.800 -0.325 0.000 2.441 84 G HA2 0.288 4.249 3.960 0.002 0.000 0.243 84 G HA3 0.288 4.249 3.960 0.002 0.000 0.243 84 G C 1.092 175.868 174.900 -0.208 0.000 1.281 84 G CA -0.388 44.537 45.100 -0.291 0.000 0.854 84 G HN 0.777 nan 8.290 nan 0.000 0.560 85 S N 0.326 115.915 115.700 -0.186 0.000 2.496 85 S HA 0.029 4.500 4.470 0.002 0.000 0.224 85 S C 1.206 175.737 174.600 -0.115 0.000 0.996 85 S CA 1.059 59.178 58.200 -0.135 0.000 0.927 85 S CB 0.151 63.275 63.200 -0.127 0.000 0.774 85 S HN 0.570 nan 8.310 nan 0.000 0.524 86 E N 0.891 121.015 120.200 -0.127 0.000 2.475 86 E HA 0.393 4.744 4.350 0.002 0.000 0.205 86 E C 0.401 176.938 176.600 -0.105 0.000 0.822 86 E CA 0.757 57.096 56.400 -0.101 0.000 1.240 86 E CB 0.398 30.043 29.700 -0.091 0.000 1.222 86 E HN 0.450 nan 8.360 nan 0.000 0.581 87 A N 2.955 125.693 122.820 -0.136 0.000 3.258 87 A HA 0.362 4.683 4.320 0.002 0.000 0.318 87 A C -2.032 175.428 177.584 -0.207 0.000 0.990 87 A CA -1.080 50.874 52.037 -0.138 0.000 0.885 87 A CB 0.475 19.402 19.000 -0.123 0.000 1.090 87 A HN -0.115 nan 8.150 nan 0.000 0.479 88 P HA -0.132 nan 4.420 nan 0.000 0.226 88 P C 0.383 177.476 177.300 -0.344 0.000 1.153 88 P CA 1.317 64.234 63.100 -0.304 0.000 0.777 88 P CB 0.156 31.740 31.700 -0.194 0.000 0.794 89 D N -0.880 119.421 120.400 -0.165 0.000 2.340 89 D HA -0.041 4.600 4.640 0.002 0.000 0.220 89 D C 0.237 176.535 176.300 -0.004 0.000 1.039 89 D CA 0.147 54.139 54.000 -0.015 0.000 0.866 89 D CB -0.592 40.245 40.800 0.062 0.000 0.913 89 D HN 0.194 nan 8.370 nan 0.000 0.523 90 E N -0.135 119.956 120.200 -0.181 0.000 2.174 90 E HA 0.331 4.682 4.350 0.002 0.000 0.282 90 E C -1.030 175.396 176.600 -0.289 0.000 0.992 90 E CA -0.595 55.736 56.400 -0.115 0.000 0.803 90 E CB 0.816 30.444 29.700 -0.119 0.000 1.090 90 E HN 0.167 nan 8.360 nan 0.000 0.396 91 W N 3.482 124.731 121.300 -0.086 0.000 2.587 91 W HA 0.376 5.037 4.660 0.002 0.000 0.324 91 W C -0.679 175.740 176.519 -0.167 0.000 1.040 91 W CA -0.638 56.647 57.345 -0.100 0.000 1.222 91 W CB 1.042 30.477 29.460 -0.040 0.000 1.381 91 W HN 0.280 nan 8.180 nan 0.000 0.483 92 I N 4.392 124.968 120.570 0.011 0.000 2.339 92 I HA 0.360 4.531 4.170 0.002 0.000 0.290 92 I C -0.290 175.784 176.117 -0.072 0.000 0.994 92 I CA -1.272 59.966 61.300 -0.104 0.000 1.191 92 I CB 0.798 38.646 38.000 -0.253 0.000 1.343 92 I HN 0.029 nan 8.210 nan 0.000 0.458 93 V N 7.582 127.439 119.914 -0.095 0.000 2.513 93 V HA 0.560 4.681 4.120 0.002 0.000 0.299 93 V C -0.135 175.971 176.094 0.021 0.000 1.035 93 V CA -0.706 61.494 62.300 -0.166 0.000 0.889 93 V CB 2.780 34.273 31.823 -0.550 0.000 0.988 93 V HN 0.613 nan 8.190 nan 0.000 0.440 94 I N 2.718 123.294 120.570 0.010 0.000 2.686 94 I HA 0.899 5.070 4.170 0.002 0.000 0.295 94 I C -0.118 176.090 176.117 0.152 0.000 1.114 94 I CA -0.008 61.375 61.300 0.138 0.000 1.038 94 I CB 2.120 40.250 38.000 0.217 0.000 1.238 94 I HN 0.786 nan 8.210 nan 0.000 0.420 95 G N 3.696 112.630 108.800 0.223 0.000 2.623 95 G HA2 0.708 4.669 3.960 0.002 0.000 0.290 95 G HA3 0.708 4.669 3.960 0.002 0.000 0.290 95 G C -1.513 173.570 174.900 0.305 0.000 1.437 95 G CA -0.254 44.978 45.100 0.221 0.000 0.798 95 G HN 0.940 nan 8.290 nan 0.000 0.488 96 G N -1.532 107.420 108.800 0.255 0.000 2.788 96 G HA2 0.713 4.674 3.960 0.002 0.000 0.293 96 G HA3 0.713 4.674 3.960 0.002 0.000 0.293 96 G C -1.258 173.850 174.900 0.347 0.000 1.392 96 G CA -0.505 44.780 45.100 0.308 0.000 0.810 96 G HN 1.335 nan 8.290 nan 0.000 0.508 97 H N -1.545 117.690 119.070 0.276 0.000 2.499 97 H HA 0.589 5.146 4.556 0.002 0.000 0.340 97 H C 0.702 176.103 175.328 0.121 0.000 1.148 97 H CA -0.947 55.241 56.048 0.235 0.000 1.215 97 H CB 1.669 31.559 29.762 0.214 0.000 1.529 97 H HN 0.470 nan 8.280 nan 0.000 0.510 98 L N -1.223 120.090 121.223 0.150 0.000 2.585 98 L HA 0.243 4.584 4.340 0.002 0.000 0.226 98 L C 0.035 176.939 176.870 0.055 0.000 1.113 98 L CA -0.226 54.633 54.840 0.031 0.000 0.876 98 L CB -0.653 41.395 42.059 -0.018 0.000 1.072 98 L HN 0.704 nan 8.230 nan 0.000 0.468 99 D N 0.623 121.138 120.400 0.192 0.000 2.348 99 D HA 0.472 5.113 4.640 0.002 0.000 0.249 99 D C -0.003 176.422 176.300 0.209 0.000 1.110 99 D CA 0.099 54.187 54.000 0.148 0.000 0.967 99 D CB 1.570 42.405 40.800 0.059 0.000 1.139 99 D HN 0.279 nan 8.370 nan 0.000 0.466 100 S N -0.945 114.858 115.700 0.171 0.000 2.627 100 S HA 0.713 5.185 4.470 0.002 0.000 0.283 100 S C -0.610 174.119 174.600 0.214 0.000 1.127 100 S CA -0.768 57.541 58.200 0.180 0.000 0.863 100 S CB 2.102 65.374 63.200 0.121 0.000 1.121 100 S HN 0.712 nan 8.310 nan 0.000 0.479 101 T N 0.003 114.627 114.554 0.117 0.000 2.853 101 T HA 0.537 4.889 4.350 0.002 0.000 0.311 101 T C -0.359 174.285 174.700 -0.093 0.000 1.307 101 T CA -0.575 61.531 62.100 0.009 0.000 1.019 101 T CB 1.149 70.000 68.868 -0.028 0.000 1.264 101 T HN 1.039 nan 8.240 nan 0.000 0.497 102 I N 0.462 120.898 120.570 -0.223 0.000 3.936 102 I HA 0.713 4.884 4.170 0.002 0.000 0.330 102 I C 0.730 176.724 176.117 -0.205 0.000 1.509 102 I CA -0.282 60.913 61.300 -0.174 0.000 1.126 102 I CB -0.134 37.761 38.000 -0.175 0.000 1.115 102 I HN 0.929 nan 8.210 nan 0.000 0.424 103 G N 2.003 110.655 108.800 -0.246 0.000 2.362 103 G HA2 -0.205 3.757 3.960 0.002 0.000 0.517 103 G HA3 -0.205 3.757 3.960 0.002 0.000 0.517 103 G C 0.372 175.193 174.900 -0.132 0.000 1.256 103 G CA -0.062 44.972 45.100 -0.109 0.000 1.027 103 G HN 0.400 nan 8.290 nan 0.000 0.491 104 S N -0.231 115.489 115.700 0.033 0.000 2.474 104 S HA -0.123 4.348 4.470 0.002 0.000 0.235 104 S C 1.692 176.302 174.600 0.016 0.000 0.997 104 S CA 1.992 60.216 58.200 0.040 0.000 0.949 104 S CB -0.521 62.720 63.200 0.068 0.000 0.766 104 S HN 1.450 nan 8.310 nan 0.000 0.517 105 H N 0.462 119.468 119.070 -0.107 0.000 2.539 105 H HA 0.221 4.778 4.556 0.002 0.000 0.267 105 H C -0.272 174.929 175.328 -0.212 0.000 0.982 105 H CA 0.306 56.283 56.048 -0.119 0.000 1.146 105 H CB -1.343 28.370 29.762 -0.082 0.000 1.382 105 H HN 0.178 nan 8.280 nan 0.000 0.577 106 T N 3.830 117.978 114.554 -0.675 0.000 2.902 106 T HA 0.122 4.473 4.350 0.002 0.000 0.301 106 T C 0.673 174.958 174.700 -0.692 0.000 1.012 106 T CA 0.193 61.786 62.100 -0.845 0.000 1.151 106 T CB 0.473 68.531 68.868 -1.349 0.000 0.946 106 T HN 0.726 nan 8.240 nan 0.000 0.542 107 N N 0.979 119.439 118.700 -0.399 0.000 3.278 107 N HA 0.241 4.983 4.740 0.002 0.000 0.307 107 N C 0.681 176.133 175.510 -0.096 0.000 1.551 107 N CA -0.925 52.015 53.050 -0.182 0.000 0.794 107 N CB 0.516 38.948 38.487 -0.093 0.000 1.770 107 N HN 0.338 nan 8.380 nan 0.000 0.612 108 E N -0.890 119.294 120.200 -0.026 0.000 2.130 108 E HA -0.190 4.162 4.350 0.002 0.000 0.196 108 E C 0.876 177.472 176.600 -0.006 0.000 0.998 108 E CA 1.856 58.258 56.400 0.003 0.000 0.806 108 E CB 0.003 29.709 29.700 0.010 0.000 0.738 108 E HN 0.504 nan 8.360 nan 0.000 0.459 109 Q N -0.093 119.693 119.800 -0.023 0.000 2.392 109 Q HA 0.180 4.521 4.340 0.002 0.000 0.203 109 Q C 0.045 176.026 176.000 -0.032 0.000 0.917 109 Q CA 0.149 55.941 55.803 -0.019 0.000 0.939 109 Q CB 0.594 29.323 28.738 -0.014 0.000 1.063 109 Q HN 0.064 nan 8.270 nan 0.000 0.516 110 S N 0.480 116.140 115.700 -0.066 0.000 2.549 110 S HA 0.181 4.652 4.470 0.002 0.000 0.279 110 S C 0.152 174.717 174.600 -0.059 0.000 1.321 110 S CA -0.332 57.812 58.200 -0.092 0.000 1.054 110 S CB 1.344 64.420 63.200 -0.206 0.000 0.899 110 S HN -0.041 nan 8.310 nan 0.000 0.497 111 V N 3.148 123.037 119.914 -0.041 0.000 2.353 111 V HA 0.498 4.619 4.120 0.002 0.000 0.264 111 V C 0.346 176.428 176.094 -0.021 0.000 1.049 111 V CA -0.323 61.966 62.300 -0.019 0.000 0.896 111 V CB 0.256 32.074 31.823 -0.009 0.000 1.025 111 V HN 0.950 nan 8.190 nan 0.000 0.475 112 A N 7.826 130.641 122.820 -0.008 0.000 3.030 112 A HA 0.613 4.934 4.320 0.002 0.000 0.335 112 A C -1.389 176.215 177.584 0.033 0.000 1.089 112 A CA -1.134 50.906 52.037 0.006 0.000 0.807 112 A CB 0.835 19.831 19.000 -0.007 0.000 1.099 112 A HN 0.577 nan 8.150 nan 0.000 0.474 113 P HA -0.106 nan 4.420 nan 0.000 0.218 113 P C 1.189 178.509 177.300 0.033 0.000 1.149 113 P CA 1.809 64.925 63.100 0.026 0.000 0.817 113 P CB 0.008 31.714 31.700 0.010 0.000 0.785 114 G N -0.021 108.804 108.800 0.042 0.000 2.356 114 G HA2 -0.235 3.726 3.960 0.002 0.000 0.296 114 G HA3 -0.235 3.726 3.960 0.002 0.000 0.296 114 G C 1.062 175.973 174.900 0.019 0.000 1.022 114 G CA 0.415 45.545 45.100 0.050 0.000 0.961 114 G HN 0.576 nan 8.290 nan 0.000 0.510 115 A N -0.605 122.221 122.820 0.010 0.000 1.872 115 A HA 0.111 4.432 4.320 0.002 0.000 0.214 115 A C 2.098 179.678 177.584 -0.006 0.000 1.187 115 A CA 2.177 54.215 52.037 0.002 0.000 0.614 115 A CB -0.233 18.769 19.000 0.004 0.000 0.826 115 A HN 0.481 nan 8.150 nan 0.000 0.442 116 D N -0.246 120.146 120.400 -0.014 0.000 2.120 116 D HA -0.063 4.578 4.640 0.002 0.000 0.202 116 D C -0.139 176.134 176.300 -0.045 0.000 0.972 116 D CA 0.996 54.977 54.000 -0.033 0.000 0.837 116 D CB -0.078 40.695 40.800 -0.044 0.000 0.989 116 D HN 0.279 nan 8.370 nan 0.000 0.469 117 D N -0.081 120.308 120.400 -0.019 0.000 2.473 117 D HA 0.175 4.816 4.640 0.002 0.000 0.226 117 D C -1.165 175.142 176.300 0.013 0.000 1.089 117 D CA -0.315 53.694 54.000 0.016 0.000 0.883 117 D CB 0.571 41.413 40.800 0.070 0.000 1.029 117 D HN -0.155 nan 8.370 nan 0.000 0.517 118 D N 2.152 122.454 120.400 -0.162 0.000 2.819 118 D HA 0.273 4.914 4.640 0.002 0.000 0.326 118 D C 1.253 177.460 176.300 -0.155 0.000 1.408 118 D CA -0.165 53.679 54.000 -0.259 0.000 0.811 118 D CB 0.357 40.747 40.800 -0.684 0.000 1.148 118 D HN 0.295 nan 8.370 nan 0.000 0.457 119 A N -0.260 122.518 122.820 -0.070 0.000 1.978 119 A HA -0.166 4.156 4.320 0.002 0.000 0.220 119 A C 2.247 179.836 177.584 0.009 0.000 1.170 119 A CA 2.039 54.067 52.037 -0.016 0.000 0.636 119 A CB -0.543 18.457 19.000 0.001 0.000 0.810 119 A HN 0.400 nan 8.150 nan 0.000 0.448 120 S N -0.355 115.337 115.700 -0.014 0.000 2.368 120 S HA -0.024 4.447 4.470 0.002 0.000 0.225 120 S C 2.058 176.660 174.600 0.004 0.000 1.030 120 S CA 1.470 59.666 58.200 -0.007 0.000 0.999 120 S CB -1.242 61.931 63.200 -0.046 0.000 0.844 120 S HN 0.672 nan 8.310 nan 0.000 0.459 121 G N 2.115 110.906 108.800 -0.016 0.000 2.402 121 G HA2 -0.044 3.918 3.960 0.002 0.000 0.216 121 G HA3 -0.044 3.918 3.960 0.002 0.000 0.216 121 G C 1.400 176.362 174.900 0.105 0.000 1.162 121 G CA 0.920 46.038 45.100 0.031 0.000 0.777 121 G HN 0.466 nan 8.290 nan 0.000 0.539 122 I N 1.996 122.627 120.570 0.101 0.000 2.226 122 I HA -0.132 4.039 4.170 0.002 0.000 0.245 122 I C 3.238 179.503 176.117 0.246 0.000 1.100 122 I CA 1.152 62.571 61.300 0.198 0.000 1.374 122 I CB -1.369 36.717 38.000 0.142 0.000 1.057 122 I HN 0.259 nan 8.210 nan 0.000 0.413 123 A N 0.873 123.799 122.820 0.177 0.000 1.933 123 A HA -0.112 4.209 4.320 0.002 0.000 0.218 123 A C 2.591 180.264 177.584 0.148 0.000 1.175 123 A CA 1.972 54.114 52.037 0.176 0.000 0.628 123 A CB -0.746 18.331 19.000 0.129 0.000 0.814 123 A HN 0.416 nan 8.150 nan 0.000 0.444 124 A N -0.475 122.420 122.820 0.125 0.000 1.877 124 A HA -0.034 4.287 4.320 0.002 0.000 0.216 124 A C 2.232 179.888 177.584 0.119 0.000 1.186 124 A CA 1.882 53.987 52.037 0.114 0.000 0.620 124 A CB -1.053 18.016 19.000 0.115 0.000 0.822 124 A HN 0.423 nan 8.150 nan 0.000 0.443 125 V N -0.129 119.881 119.914 0.161 0.000 2.332 125 V HA -0.247 3.874 4.120 0.002 0.000 0.248 125 V C 2.737 178.828 176.094 -0.006 0.000 1.055 125 V CA 2.497 64.884 62.300 0.144 0.000 1.038 125 V CB -1.370 30.604 31.823 0.253 0.000 0.651 125 V HN 0.620 nan 8.190 nan 0.000 0.450 126 T N -0.404 114.221 114.554 0.118 0.000 2.720 126 T HA -0.235 4.116 4.350 0.002 0.000 0.268 126 T C 1.932 176.592 174.700 -0.067 0.000 1.037 126 T CA 1.883 64.015 62.100 0.054 0.000 1.144 126 T CB -0.210 68.865 68.868 0.344 0.000 0.864 126 T HN 0.529 nan 8.240 nan 0.000 0.444 127 E N 0.812 121.013 120.200 0.001 0.000 2.152 127 E HA -0.045 4.306 4.350 0.002 0.000 0.192 127 E C 2.069 178.626 176.600 -0.071 0.000 0.983 127 E CA 0.515 56.900 56.400 -0.025 0.000 0.818 127 E CB -0.502 29.211 29.700 0.021 0.000 0.758 127 E HN 0.251 nan 8.360 nan 0.000 0.467 128 V N 0.871 120.752 119.914 -0.055 0.000 2.287 128 V HA -0.286 3.835 4.120 0.002 0.000 0.248 128 V C 2.378 178.353 176.094 -0.199 0.000 1.053 128 V CA 2.005 64.269 62.300 -0.060 0.000 1.027 128 V CB -0.484 31.377 31.823 0.063 0.000 0.646 128 V HN 0.332 nan 8.190 nan 0.000 0.447 129 I N -0.471 119.865 120.570 -0.391 0.000 2.208 129 I HA -0.283 3.888 4.170 0.002 0.000 0.245 129 I C 2.757 178.647 176.117 -0.377 0.000 1.097 129 I CA 1.895 62.820 61.300 -0.625 0.000 1.363 129 I CB -0.469 36.954 38.000 -0.961 0.000 1.051 129 I HN 0.234 nan 8.210 nan 0.000 0.413 130 R N 0.815 121.155 120.500 -0.267 0.000 2.073 130 R HA -0.155 4.186 4.340 0.002 0.000 0.234 130 R C 2.305 178.479 176.300 -0.210 0.000 1.134 130 R CA 1.738 57.721 56.100 -0.195 0.000 0.952 130 R CB -0.190 30.036 30.300 -0.124 0.000 0.850 130 R HN 0.168 nan 8.270 nan 0.000 0.433 131 V N 1.472 121.261 119.914 -0.209 0.000 2.358 131 V HA -0.238 3.883 4.120 0.002 0.000 0.246 131 V C 2.416 178.266 176.094 -0.407 0.000 1.047 131 V CA 1.617 63.757 62.300 -0.266 0.000 1.035 131 V CB -0.399 31.312 31.823 -0.186 0.000 0.658 131 V HN 0.334 nan 8.190 nan 0.000 0.452 132 L N -0.176 120.840 121.223 -0.345 0.000 2.046 132 L HA -0.188 4.153 4.340 0.002 0.000 0.208 132 L C 2.742 179.461 176.870 -0.252 0.000 1.077 132 L CA 1.860 56.486 54.840 -0.355 0.000 0.747 132 L CB -0.741 41.178 42.059 -0.233 0.000 0.896 132 L HN 0.395 nan 8.230 nan 0.000 0.432 133 S N -0.313 115.257 115.700 -0.217 0.000 2.354 133 S HA -0.223 4.249 4.470 0.002 0.000 0.219 133 S C 1.954 176.442 174.600 -0.186 0.000 1.035 133 S CA 1.470 59.571 58.200 -0.164 0.000 1.037 133 S CB -0.184 62.914 63.200 -0.170 0.000 0.956 133 S HN 0.359 nan 8.310 nan 0.000 0.428 134 E N 1.427 121.492 120.200 -0.225 0.000 2.136 134 E HA -0.148 4.203 4.350 0.002 0.000 0.202 134 E C 1.464 177.905 176.600 -0.265 0.000 1.019 134 E CA 1.126 57.393 56.400 -0.222 0.000 0.819 134 E CB -0.604 28.958 29.700 -0.229 0.000 0.739 134 E HN 0.585 nan 8.360 nan 0.000 0.458 135 N N 1.011 119.449 118.700 -0.438 0.000 2.314 135 N HA -0.015 4.726 4.740 0.002 0.000 0.200 135 N C -0.425 174.945 175.510 -0.234 0.000 1.135 135 N CA -0.023 52.712 53.050 -0.524 0.000 0.835 135 N CB 0.163 37.797 38.487 -1.422 0.000 0.989 135 N HN 0.145 nan 8.380 nan 0.000 0.478 136 N N 1.082 119.705 118.700 -0.129 0.000 2.725 136 N HA -0.235 4.506 4.740 0.002 0.000 0.251 136 N C -0.451 175.127 175.510 0.113 0.000 1.031 136 N CA 0.410 53.457 53.050 -0.005 0.000 0.720 136 N CB -1.745 36.740 38.487 -0.003 0.000 0.930 136 N HN 0.279 nan 8.380 nan 0.000 0.543 137 F N 1.865 121.792 119.950 -0.039 0.000 2.593 137 F HA -0.048 4.480 4.527 0.002 0.000 0.393 137 F C 0.932 176.779 175.800 0.078 0.000 1.037 137 F CA 0.378 58.444 58.000 0.109 0.000 1.195 137 F CB 0.367 39.433 39.000 0.110 0.000 1.034 137 F HN 0.078 nan 8.300 nan 0.000 0.552 138 Q N 8.634 128.288 119.800 -0.243 0.000 2.571 138 Q HA 0.292 4.634 4.340 0.002 0.000 0.243 138 Q C -2.379 173.249 176.000 -0.619 0.000 1.055 138 Q CA -2.037 53.553 55.803 -0.356 0.000 0.815 138 Q CB 1.045 29.704 28.738 -0.132 0.000 1.151 138 Q HN 0.414 nan 8.270 nan 0.000 0.519 139 P HA 0.082 nan 4.420 nan 0.000 0.277 139 P C -0.064 177.014 177.300 -0.370 0.000 1.240 139 P CA -0.294 62.366 63.100 -0.734 0.000 0.798 139 P CB 1.570 32.836 31.700 -0.722 0.000 0.979 140 K N 0.924 121.171 120.400 -0.255 0.000 2.116 140 K HA 0.010 4.331 4.320 0.002 0.000 0.203 140 K C 1.125 177.595 176.600 -0.217 0.000 1.052 140 K CA 0.924 57.096 56.287 -0.193 0.000 0.952 140 K CB 0.086 32.503 32.500 -0.137 0.000 0.729 140 K HN 0.424 nan 8.250 nan 0.000 0.446 141 R N 0.752 121.107 120.500 -0.241 0.000 2.596 141 R HA 0.248 4.589 4.340 0.002 0.000 0.267 141 R C -0.186 175.871 176.300 -0.404 0.000 1.026 141 R CA -0.420 55.499 56.100 -0.302 0.000 1.087 141 R CB 1.546 31.689 30.300 -0.261 0.000 1.132 141 R HN -0.078 nan 8.270 nan 0.000 0.531 142 S N 1.503 116.822 115.700 -0.636 0.000 2.576 142 S HA 0.292 4.764 4.470 0.002 0.000 0.276 142 S C 0.084 174.333 174.600 -0.585 0.000 1.339 142 S CA -0.281 57.397 58.200 -0.870 0.000 1.039 142 S CB 0.455 62.479 63.200 -1.960 0.000 0.902 142 S HN 0.265 nan 8.310 nan 0.000 0.516 143 I N 1.692 122.076 120.570 -0.310 0.000 2.509 143 I HA 0.604 4.775 4.170 0.002 0.000 0.293 143 I C -0.045 176.122 176.117 0.084 0.000 1.020 143 I CA -0.862 60.348 61.300 -0.150 0.000 1.088 143 I CB 1.186 39.071 38.000 -0.191 0.000 1.267 143 I HN 0.629 nan 8.210 nan 0.000 0.430 144 A N 6.219 129.071 122.820 0.053 0.000 2.330 144 A HA 0.821 5.143 4.320 0.002 0.000 0.313 144 A C -1.329 176.145 177.584 -0.184 0.000 1.124 144 A CA -0.381 51.734 52.037 0.129 0.000 0.774 144 A CB 0.674 19.844 19.000 0.284 0.000 1.198 144 A HN 0.435 nan 8.150 nan 0.000 0.465 145 F N 1.945 121.955 119.950 0.099 0.000 2.427 145 F HA 0.668 5.196 4.527 0.002 0.000 0.346 145 F C 0.404 176.289 175.800 0.143 0.000 1.120 145 F CA -0.297 57.699 58.000 -0.006 0.000 1.033 145 F CB 1.702 40.504 39.000 -0.331 0.000 1.126 145 F HN 0.382 nan 8.300 nan 0.000 0.462 146 M N 2.892 122.657 119.600 0.275 0.000 2.464 146 M HA 0.699 5.180 4.480 0.002 0.000 0.308 146 M C -0.888 175.411 176.300 -0.002 0.000 1.127 146 M CA -0.879 54.473 55.300 0.086 0.000 0.913 146 M CB 2.509 34.946 32.600 -0.272 0.000 1.689 146 M HN 0.635 nan 8.290 nan 0.000 0.445 147 A N 2.964 125.749 122.820 -0.060 0.000 2.431 147 A HA 0.669 4.990 4.320 0.002 0.000 0.318 147 A C -1.546 175.973 177.584 -0.109 0.000 1.330 147 A CA -0.511 51.460 52.037 -0.111 0.000 0.804 147 A CB 0.103 18.977 19.000 -0.210 0.000 1.135 147 A HN 0.721 nan 8.150 nan 0.000 0.483 148 Y N 1.265 121.683 120.300 0.196 0.000 2.346 148 Y HA 0.439 4.990 4.550 0.002 0.000 0.330 148 Y C 1.086 177.054 175.900 0.114 0.000 1.178 148 Y CA 0.152 58.346 58.100 0.158 0.000 1.331 148 Y CB 0.817 39.356 38.460 0.131 0.000 1.253 148 Y HN 0.749 nan 8.280 nan 0.000 0.529 149 A N 2.467 125.434 122.820 0.245 0.000 2.351 149 A HA 0.542 4.863 4.320 0.002 0.000 0.257 149 A C 0.959 178.518 177.584 -0.042 0.000 1.087 149 A CA -0.095 52.021 52.037 0.131 0.000 0.798 149 A CB -0.624 18.526 19.000 0.250 0.000 1.033 149 A HN 1.735 nan 8.150 nan 0.000 0.488 150 A N 0.177 122.892 122.820 -0.176 0.000 2.832 150 A HA -0.177 4.144 4.320 0.002 0.000 0.280 150 A C 1.304 178.620 177.584 -0.447 0.000 1.464 150 A CA 1.261 52.998 52.037 -0.499 0.000 0.804 150 A CB -2.053 16.454 19.000 -0.821 0.000 1.020 150 A HN 1.034 nan 8.150 nan 0.000 0.563 151 E N -0.030 119.968 120.200 -0.337 0.000 2.110 151 E HA -0.196 4.155 4.350 0.002 0.000 0.193 151 E C 1.397 177.727 176.600 -0.451 0.000 0.988 151 E CA 1.430 57.569 56.400 -0.435 0.000 0.804 151 E CB -0.043 29.231 29.700 -0.710 0.000 0.745 151 E HN 0.772 nan 8.360 nan 0.000 0.458 152 E N 0.170 120.110 120.200 -0.432 0.000 2.482 152 E HA -0.060 4.291 4.350 0.002 0.000 0.196 152 E C 1.325 177.734 176.600 -0.319 0.000 1.047 152 E CA 0.599 56.809 56.400 -0.316 0.000 0.869 152 E CB 0.563 30.143 29.700 -0.200 0.000 0.836 152 E HN 0.239 nan 8.360 nan 0.000 0.520 153 V N -3.790 115.841 119.914 -0.472 0.000 2.854 153 V HA 0.655 4.776 4.120 0.002 0.000 0.366 153 V C 0.696 176.548 176.094 -0.403 0.000 1.322 153 V CA -0.028 61.974 62.300 -0.495 0.000 1.243 153 V CB 0.278 31.546 31.823 -0.925 0.000 1.337 153 V HN 0.093 nan 8.190 nan 0.000 0.585 154 G N 0.990 109.607 108.800 -0.306 0.000 2.155 154 G HA2 -0.138 3.823 3.960 0.002 0.000 0.135 154 G HA3 -0.138 3.823 3.960 0.002 0.000 0.135 154 G C 0.160 174.906 174.900 -0.257 0.000 1.023 154 G CA -0.317 44.641 45.100 -0.237 0.000 0.688 154 G HN 1.196 nan 8.290 nan 0.000 0.499 155 L N -1.910 119.132 121.223 -0.301 0.000 3.717 155 L HA -0.288 4.053 4.340 0.002 0.000 0.414 155 L C 2.261 178.955 176.870 -0.294 0.000 1.228 155 L CA 1.209 55.861 54.840 -0.313 0.000 0.918 155 L CB -1.637 40.232 42.059 -0.316 0.000 1.865 155 L HN 0.536 nan 8.230 nan 0.000 0.922 156 R N 0.610 120.930 120.500 -0.299 0.000 2.066 156 R HA -0.075 4.266 4.340 0.002 0.000 0.232 156 R C 2.239 178.403 176.300 -0.228 0.000 1.131 156 R CA 1.594 57.558 56.100 -0.227 0.000 0.955 156 R CB -0.255 29.915 30.300 -0.216 0.000 0.851 156 R HN 0.591 nan 8.270 nan 0.000 0.432 157 G N 0.982 109.607 108.800 -0.291 0.000 2.404 157 G HA2 -0.284 3.677 3.960 0.002 0.000 0.215 157 G HA3 -0.284 3.677 3.960 0.002 0.000 0.215 157 G C 1.592 176.429 174.900 -0.105 0.000 1.174 157 G CA 1.016 45.904 45.100 -0.353 0.000 0.780 157 G HN 0.449 nan 8.290 nan 0.000 0.537 158 S N 0.022 115.564 115.700 -0.264 0.000 2.402 158 S HA -0.093 4.378 4.470 0.002 0.000 0.229 158 S C 2.166 176.476 174.600 -0.483 0.000 1.021 158 S CA 1.400 59.275 58.200 -0.541 0.000 0.974 158 S CB -0.350 62.203 63.200 -1.078 0.000 0.800 158 S HN 0.509 nan 8.310 nan 0.000 0.484 159 Q N 0.977 120.567 119.800 -0.351 0.000 2.061 159 Q HA -0.153 4.188 4.340 0.002 0.000 0.204 159 Q C 1.711 177.592 176.000 -0.199 0.000 0.984 159 Q CA 1.724 57.358 55.803 -0.281 0.000 0.846 159 Q CB -0.297 28.322 28.738 -0.197 0.000 0.902 159 Q HN 0.545 nan 8.270 nan 0.000 0.421 160 D N 0.498 120.840 120.400 -0.096 0.000 2.104 160 D HA -0.137 4.504 4.640 0.002 0.000 0.194 160 D C 1.881 178.182 176.300 0.002 0.000 0.994 160 D CA 0.967 54.979 54.000 0.020 0.000 0.830 160 D CB -0.131 40.795 40.800 0.210 0.000 0.959 160 D HN 0.176 nan 8.370 nan 0.000 0.452 161 L N 0.295 121.503 121.223 -0.024 0.000 2.109 161 L HA -0.086 4.255 4.340 0.002 0.000 0.207 161 L C 2.406 179.099 176.870 -0.296 0.000 1.086 161 L CA 0.956 55.769 54.840 -0.044 0.000 0.760 161 L CB -0.210 41.895 42.059 0.077 0.000 0.910 161 L HN -0.028 nan 8.230 nan 0.000 0.437 162 A N 0.029 122.435 122.820 -0.690 0.000 1.898 162 A HA -0.176 4.145 4.320 0.002 0.000 0.216 162 A C 1.988 179.463 177.584 -0.181 0.000 1.181 162 A CA 1.664 53.154 52.037 -0.911 0.000 0.620 162 A CB -0.458 17.853 19.000 -1.148 0.000 0.819 162 A HN 0.410 nan 8.150 nan 0.000 0.442 163 N N -0.550 118.068 118.700 -0.137 0.000 2.270 163 N HA -0.127 4.614 4.740 0.002 0.000 0.181 163 N C 1.822 177.366 175.510 0.057 0.000 1.016 163 N CA 1.489 54.527 53.050 -0.019 0.000 0.870 163 N CB -0.379 38.083 38.487 -0.041 0.000 0.979 163 N HN 0.584 nan 8.380 nan 0.000 0.431 164 Q N -0.001 119.847 119.800 0.080 0.000 2.046 164 Q HA -0.048 4.293 4.340 0.002 0.000 0.200 164 Q C 1.484 177.605 176.000 0.201 0.000 0.975 164 Q CA 1.355 57.235 55.803 0.129 0.000 0.836 164 Q CB -0.449 28.375 28.738 0.143 0.000 0.896 164 Q HN 0.322 nan 8.270 nan 0.000 0.428 165 Y N 0.787 121.112 120.300 0.043 0.000 2.165 165 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 165 Y C 2.252 178.252 175.900 0.166 0.000 1.155 165 Y CA 1.731 59.877 58.100 0.077 0.000 1.164 165 Y CB -0.435 38.123 38.460 0.164 0.000 0.978 165 Y HN 0.178 nan 8.280 nan 0.000 0.513 166 K N -0.437 120.195 120.400 0.386 0.000 2.057 166 K HA -0.150 4.171 4.320 0.002 0.000 0.207 166 K C 2.263 178.944 176.600 0.135 0.000 1.049 166 K CA 1.578 58.036 56.287 0.284 0.000 0.931 166 K CB -0.177 32.422 32.500 0.165 0.000 0.714 166 K HN 0.154 nan 8.250 nan 0.000 0.440 167 S N 1.166 116.924 115.700 0.095 0.000 2.383 167 S HA -0.128 4.343 4.470 0.002 0.000 0.229 167 S C 1.327 175.949 174.600 0.036 0.000 1.030 167 S CA 1.427 59.657 58.200 0.049 0.000 1.002 167 S CB -0.168 63.054 63.200 0.037 0.000 0.829 167 S HN 0.410 nan 8.310 nan 0.000 0.467 168 E N 0.151 120.367 120.200 0.027 0.000 2.511 168 E HA 0.157 4.508 4.350 0.002 0.000 0.196 168 E C 1.197 177.799 176.600 0.004 0.000 1.066 168 E CA 0.223 56.613 56.400 -0.017 0.000 0.871 168 E CB -0.134 29.504 29.700 -0.103 0.000 0.863 168 E HN 0.537 nan 8.360 nan 0.000 0.520 169 G N 2.367 111.200 108.800 0.054 0.000 2.179 169 G HA2 -0.349 3.612 3.960 0.002 0.000 0.257 169 G HA3 -0.349 3.612 3.960 0.002 0.000 0.257 169 G C 0.009 174.973 174.900 0.106 0.000 1.010 169 G CA 0.205 45.355 45.100 0.083 0.000 0.736 169 G HN 0.169 nan 8.290 nan 0.000 0.513 170 K N 0.308 120.756 120.400 0.080 0.000 2.383 170 K HA 0.130 4.451 4.320 0.002 0.000 0.286 170 K C 0.447 177.174 176.600 0.212 0.000 1.051 170 K CA -0.417 55.890 56.287 0.033 0.000 0.974 170 K CB 0.302 32.570 32.500 -0.387 0.000 0.968 170 K HN 0.204 nan 8.250 nan 0.000 0.475 171 N N 3.782 122.641 118.700 0.264 0.000 2.549 171 N HA 0.005 4.747 4.740 0.002 0.000 0.267 171 N C -1.100 174.544 175.510 0.224 0.000 1.182 171 N CA -0.163 53.047 53.050 0.267 0.000 1.019 171 N CB 0.283 38.885 38.487 0.192 0.000 1.380 171 N HN 0.150 nan 8.380 nan 0.000 0.505 172 V N 4.556 124.507 119.914 0.062 0.000 2.372 172 V HA 0.045 4.166 4.120 0.002 0.000 0.261 172 V C 1.569 177.635 176.094 -0.048 0.000 1.055 172 V CA -0.398 61.802 62.300 -0.167 0.000 0.930 172 V CB 0.928 32.261 31.823 -0.817 0.000 1.031 172 V HN 0.417 nan 8.190 nan 0.000 0.479 173 V N 3.754 123.640 119.914 -0.046 0.000 2.453 173 V HA -0.024 4.097 4.120 0.002 0.000 0.247 173 V C 0.923 176.897 176.094 -0.199 0.000 1.048 173 V CA 1.593 63.842 62.300 -0.086 0.000 1.049 173 V CB -0.253 31.500 31.823 -0.118 0.000 0.672 173 V HN 0.994 nan 8.190 nan 0.000 0.457 174 S N -1.414 114.126 115.700 -0.267 0.000 2.543 174 S HA 0.780 5.251 4.470 0.002 0.000 0.274 174 S C -0.971 173.476 174.600 -0.255 0.000 1.149 174 S CA -0.150 57.769 58.200 -0.468 0.000 0.866 174 S CB 1.937 64.582 63.200 -0.925 0.000 1.111 174 S HN 0.732 nan 8.310 nan 0.000 0.457 175 A N 2.187 124.933 122.820 -0.122 0.000 2.357 175 A HA 0.748 5.069 4.320 0.002 0.000 0.295 175 A C -1.040 176.670 177.584 0.210 0.000 1.121 175 A CA -0.586 51.362 52.037 -0.148 0.000 0.742 175 A CB 0.960 19.570 19.000 -0.650 0.000 1.181 175 A HN 1.134 nan 8.150 nan 0.000 0.454 176 L N 2.094 123.406 121.223 0.149 0.000 2.282 176 L HA 0.660 5.001 4.340 0.002 0.000 0.288 176 L C -0.260 176.692 176.870 0.136 0.000 1.033 176 L CA -0.625 54.259 54.840 0.073 0.000 0.807 176 L CB 1.567 43.442 42.059 -0.307 0.000 1.209 176 L HN 0.824 nan 8.230 nan 0.000 0.423 177 Q N 4.553 124.455 119.800 0.170 0.000 2.282 177 Q HA 0.574 4.915 4.340 0.002 0.000 0.260 177 Q C -1.788 174.314 176.000 0.169 0.000 0.964 177 Q CA -0.241 55.711 55.803 0.248 0.000 0.880 177 Q CB 1.774 30.712 28.738 0.333 0.000 1.286 177 Q HN 0.692 nan 8.270 nan 0.000 0.445 178 L N 3.584 124.923 121.223 0.194 0.000 2.316 178 L HA 0.484 4.825 4.340 0.002 0.000 0.280 178 L C -0.980 175.973 176.870 0.139 0.000 1.006 178 L CA -0.657 54.258 54.840 0.125 0.000 0.836 178 L CB 1.626 43.746 42.059 0.102 0.000 1.221 178 L HN 0.656 nan 8.230 nan 0.000 0.418 179 D N 4.253 124.740 120.400 0.145 0.000 2.378 179 D HA 0.586 5.227 4.640 0.002 0.000 0.265 179 D C -0.329 176.079 176.300 0.180 0.000 1.229 179 D CA 0.016 54.134 54.000 0.198 0.000 0.914 179 D CB 1.180 42.154 40.800 0.290 0.000 1.140 179 D HN 0.713 nan 8.370 nan 0.000 0.516 180 A N 2.475 125.288 122.820 -0.012 0.000 2.420 180 A HA 0.078 4.399 4.320 0.002 0.000 0.680 180 A C 0.661 177.982 177.584 -0.439 0.000 0.159 180 A CA 0.597 52.539 52.037 -0.159 0.000 0.078 180 A CB -1.863 17.072 19.000 -0.109 0.000 3.939 180 A HN 0.902 nan 8.150 nan 0.000 0.543 181 T N -1.482 112.787 114.554 -0.475 0.000 3.262 181 T HA 0.405 4.756 4.350 0.002 0.000 0.300 181 T C 0.316 174.738 174.700 -0.464 0.000 0.959 181 T CA 0.687 62.236 62.100 -0.919 0.000 0.936 181 T CB 0.076 68.439 68.868 -0.842 0.000 1.169 181 T HN 1.095 nan 8.240 nan 0.000 0.532 182 N N 0.608 119.244 118.700 -0.106 0.000 2.305 182 N HA 0.253 4.994 4.740 0.002 0.000 0.248 182 N C -1.452 174.183 175.510 0.209 0.000 1.290 182 N CA -0.562 52.559 53.050 0.118 0.000 0.873 182 N CB 0.623 39.142 38.487 0.052 0.000 1.261 182 N HN 0.579 nan 8.380 nan 0.000 0.504 183 Y N 0.588 120.912 120.300 0.039 0.000 2.329 183 Y HA 0.382 4.934 4.550 0.003 0.000 0.328 183 Y C -0.592 175.161 175.900 -0.245 0.000 0.992 183 Y CA -1.029 57.014 58.100 -0.094 0.000 1.151 183 Y CB 1.005 39.413 38.460 -0.087 0.000 1.150 183 Y HN -0.193 nan 8.280 nan 0.000 0.450 184 K N 4.711 124.560 120.400 -0.918 0.000 2.142 184 K HA 0.250 4.572 4.320 0.002 0.000 0.250 184 K C 0.900 177.050 176.600 -0.750 0.000 1.148 184 K CA 0.328 56.042 56.287 -0.955 0.000 1.040 184 K CB -0.104 31.810 32.500 -0.977 0.000 1.569 184 K HN 1.073 nan 8.250 nan 0.000 0.361 185 G N 1.169 109.677 108.800 -0.488 0.000 2.534 185 G HA2 -0.069 3.893 3.960 0.002 0.000 0.217 185 G HA3 -0.069 3.893 3.960 0.002 0.000 0.217 185 G C 0.104 174.939 174.900 -0.108 0.000 1.128 185 G CA 0.155 45.116 45.100 -0.233 0.000 0.784 185 G HN 0.499 nan 8.290 nan 0.000 0.542 186 S N -1.783 113.863 115.700 -0.091 0.000 2.709 186 S HA 0.621 5.092 4.470 0.002 0.000 0.302 186 S C 1.244 175.817 174.600 -0.045 0.000 1.127 186 S CA -0.089 58.095 58.200 -0.027 0.000 0.905 186 S CB 1.662 64.887 63.200 0.042 0.000 1.151 186 S HN 0.216 nan 8.310 nan 0.000 0.510 187 A N 0.233 123.043 122.820 -0.017 0.000 1.933 187 A HA -0.042 4.279 4.320 0.002 0.000 0.218 187 A C 0.832 178.413 177.584 -0.005 0.000 1.175 187 A CA 1.365 53.391 52.037 -0.018 0.000 0.628 187 A CB -0.622 18.373 19.000 -0.007 0.000 0.814 187 A HN 0.734 nan 8.150 nan 0.000 0.444 188 Q N 0.510 120.322 119.800 0.020 0.000 2.392 188 Q HA 0.175 4.516 4.340 0.002 0.000 0.262 188 Q C 0.330 176.371 176.000 0.067 0.000 1.003 188 Q CA 0.334 56.158 55.803 0.035 0.000 0.888 188 Q CB 0.584 29.353 28.738 0.053 0.000 1.260 188 Q HN 0.426 nan 8.270 nan 0.000 0.435 189 D N 0.164 120.603 120.400 0.064 0.000 2.162 189 D HA -0.019 4.622 4.640 0.002 0.000 0.203 189 D C -0.167 176.159 176.300 0.043 0.000 0.967 189 D CA 1.003 55.067 54.000 0.108 0.000 0.840 189 D CB 0.521 41.325 40.800 0.007 0.000 0.972 189 D HN 0.175 nan 8.370 nan 0.000 0.482 190 V N 1.146 121.019 119.914 -0.068 0.000 2.760 190 V HA 0.304 4.425 4.120 0.002 0.000 0.309 190 V C -0.364 175.617 176.094 -0.188 0.000 1.077 190 V CA -0.775 61.381 62.300 -0.240 0.000 0.910 190 V CB 2.941 34.396 31.823 -0.612 0.000 1.008 190 V HN -0.255 nan 8.190 nan 0.000 0.424 191 V N 4.718 124.539 119.914 -0.154 0.000 2.409 191 V HA 0.488 4.609 4.120 0.002 0.000 0.290 191 V C -0.711 175.267 176.094 -0.193 0.000 1.017 191 V CA -0.495 61.751 62.300 -0.090 0.000 0.841 191 V CB 1.406 33.328 31.823 0.165 0.000 1.003 191 V HN 0.669 nan 8.190 nan 0.000 0.426 192 F N 4.876 124.727 119.950 -0.165 0.000 2.438 192 F HA 0.428 4.956 4.527 0.002 0.000 0.356 192 F C 0.560 176.364 175.800 0.006 0.000 1.099 192 F CA -0.509 57.407 58.000 -0.139 0.000 1.185 192 F CB 0.689 39.500 39.000 -0.316 0.000 1.115 192 F HN 0.214 nan 8.300 nan 0.000 0.526 193 I N 2.997 123.639 120.570 0.120 0.000 2.441 193 I HA 0.060 4.231 4.170 0.002 0.000 0.287 193 I C 1.291 177.448 176.117 0.067 0.000 1.049 193 I CA 0.089 61.400 61.300 0.019 0.000 1.381 193 I CB 1.097 38.976 38.000 -0.202 0.000 1.409 193 I HN 0.739 nan 8.210 nan 0.000 0.523 194 T N 0.084 114.689 114.554 0.085 0.000 3.001 194 T HA 0.087 4.438 4.350 0.002 0.000 0.251 194 T C 0.266 174.976 174.700 0.017 0.000 1.040 194 T CA -0.409 61.747 62.100 0.094 0.000 0.985 194 T CB -0.101 68.847 68.868 0.134 0.000 1.011 194 T HN 0.571 nan 8.240 nan 0.000 0.509 195 D N 0.544 120.939 120.400 -0.008 0.000 2.210 195 D HA 0.189 4.830 4.640 0.002 0.000 0.249 195 D C -0.313 175.991 176.300 0.008 0.000 1.062 195 D CA -1.030 52.941 54.000 -0.048 0.000 0.891 195 D CB 0.347 41.146 40.800 -0.002 0.000 1.186 195 D HN 0.255 nan 8.370 nan 0.000 0.432 196 Y N -1.210 118.894 120.300 -0.328 0.000 4.177 196 Y HA -0.270 4.282 4.550 0.002 0.000 0.227 196 Y C 0.511 176.159 175.900 -0.420 0.000 1.154 196 Y CA 1.216 58.910 58.100 -0.676 0.000 1.887 196 Y CB -2.163 36.115 38.460 -0.302 0.000 1.594 196 Y HN 0.811 nan 8.280 nan 0.000 0.668 197 T N -4.153 110.304 114.554 -0.162 0.000 2.865 197 T HA 0.572 4.923 4.350 0.002 0.000 0.294 197 T C -1.046 173.776 174.700 0.203 0.000 1.119 197 T CA -0.745 61.439 62.100 0.141 0.000 1.007 197 T CB 2.792 71.724 68.868 0.106 0.000 1.225 197 T HN 0.070 nan 8.240 nan 0.000 0.515 198 D N -0.068 120.502 120.400 0.284 0.000 2.233 198 D HA 0.446 5.087 4.640 0.002 0.000 0.240 198 D C 1.446 177.860 176.300 0.190 0.000 1.074 198 D CA -0.281 53.878 54.000 0.265 0.000 0.838 198 D CB 1.570 42.573 40.800 0.338 0.000 1.124 198 D HN 0.592 nan 8.370 nan 0.000 0.475 199 S N 3.266 119.046 115.700 0.134 0.000 2.428 199 S HA -0.133 4.338 4.470 0.002 0.000 0.230 199 S C 1.530 176.189 174.600 0.099 0.000 1.014 199 S CA 0.347 58.600 58.200 0.088 0.000 0.957 199 S CB -0.133 63.095 63.200 0.047 0.000 0.784 199 S HN 0.473 nan 8.310 nan 0.000 0.499 200 N N 1.184 119.963 118.700 0.131 0.000 2.120 200 N HA -0.011 4.730 4.740 0.002 0.000 0.188 200 N C 1.347 177.000 175.510 0.237 0.000 1.024 200 N CA 1.208 54.345 53.050 0.144 0.000 0.852 200 N CB -0.662 37.897 38.487 0.120 0.000 1.003 200 N HN 0.476 nan 8.380 nan 0.000 0.424 201 F N 2.270 122.272 119.950 0.087 0.000 2.113 201 F HA -0.080 4.448 4.527 0.002 0.000 0.297 201 F C 2.195 178.065 175.800 0.116 0.000 1.103 201 F CA 1.186 59.260 58.000 0.123 0.000 1.248 201 F CB -0.993 38.077 39.000 0.115 0.000 0.999 201 F HN -0.065 nan 8.300 nan 0.000 0.475 202 T N 0.818 115.327 114.554 -0.076 0.000 2.684 202 T HA -0.199 4.152 4.350 0.002 0.000 0.267 202 T C 1.903 176.416 174.700 -0.310 0.000 1.036 202 T CA 1.584 63.502 62.100 -0.303 0.000 1.148 202 T CB -0.254 68.538 68.868 -0.127 0.000 0.863 202 T HN 0.257 nan 8.240 nan 0.000 0.436 203 Q N -0.030 119.723 119.800 -0.077 0.000 2.124 203 Q HA -0.087 4.254 4.340 0.002 0.000 0.202 203 Q C 2.030 178.005 176.000 -0.040 0.000 0.977 203 Q CA 1.243 57.014 55.803 -0.055 0.000 0.850 203 Q CB -0.535 28.218 28.738 0.025 0.000 0.901 203 Q HN 0.723 nan 8.270 nan 0.000 0.429 204 Y N 1.353 121.627 120.300 -0.044 0.000 2.165 204 Y HA -0.218 4.334 4.550 0.003 0.000 0.286 204 Y C 2.018 177.886 175.900 -0.052 0.000 1.155 204 Y CA 1.364 59.474 58.100 0.017 0.000 1.164 204 Y CB -0.411 38.148 38.460 0.164 0.000 0.978 204 Y HN 0.009 nan 8.280 nan 0.000 0.513 205 L N -0.093 120.978 121.223 -0.254 0.000 2.079 205 L HA -0.240 4.101 4.340 0.002 0.000 0.210 205 L C 2.663 179.231 176.870 -0.503 0.000 1.081 205 L CA 1.983 56.582 54.840 -0.402 0.000 0.752 205 L CB -1.225 40.604 42.059 -0.383 0.000 0.896 205 L HN 0.444 nan 8.230 nan 0.000 0.433 206 T N -3.311 110.840 114.554 -0.671 0.000 2.867 206 T HA -0.224 4.128 4.350 0.002 0.000 0.268 206 T C 1.732 176.226 174.700 -0.344 0.000 1.057 206 T CA 1.074 62.758 62.100 -0.692 0.000 1.136 206 T CB -0.207 68.286 68.868 -0.625 0.000 0.874 206 T HN 0.402 nan 8.240 nan 0.000 0.466 207 Q N 0.355 119.997 119.800 -0.264 0.000 2.230 207 Q HA 0.195 4.536 4.340 0.002 0.000 0.202 207 Q C 2.368 178.225 176.000 -0.238 0.000 0.963 207 Q CA 0.798 56.488 55.803 -0.189 0.000 0.866 207 Q CB -0.295 28.366 28.738 -0.129 0.000 0.931 207 Q HN 0.536 nan 8.270 nan 0.000 0.452 208 L N -0.177 120.861 121.223 -0.308 0.000 2.056 208 L HA -0.147 4.194 4.340 0.002 0.000 0.207 208 L C 2.402 179.242 176.870 -0.050 0.000 1.078 208 L CA 0.945 55.700 54.840 -0.141 0.000 0.749 208 L CB -0.342 41.656 42.059 -0.102 0.000 0.901 208 L HN 0.325 nan 8.230 nan 0.000 0.433 209 M N -0.431 119.104 119.600 -0.108 0.000 2.117 209 M HA -0.205 4.277 4.480 0.002 0.000 0.262 209 M C 1.765 178.078 176.300 0.021 0.000 1.065 209 M CA 1.547 56.824 55.300 -0.039 0.000 1.114 209 M CB -0.530 32.000 32.600 -0.118 0.000 1.361 209 M HN 0.205 nan 8.290 nan 0.000 0.408 210 D N 0.160 120.564 120.400 0.007 0.000 2.144 210 D HA -0.172 4.469 4.640 0.002 0.000 0.199 210 D C 1.860 178.121 176.300 -0.064 0.000 0.984 210 D CA 1.346 55.364 54.000 0.030 0.000 0.834 210 D CB -0.224 40.592 40.800 0.027 0.000 0.955 210 D HN 0.338 nan 8.370 nan 0.000 0.465 211 E N -0.633 119.454 120.200 -0.188 0.000 2.051 211 E HA -0.115 4.236 4.350 0.002 0.000 0.189 211 E C 1.300 177.714 176.600 -0.311 0.000 0.979 211 E CA 1.115 57.288 56.400 -0.378 0.000 0.803 211 E CB -0.115 29.130 29.700 -0.758 0.000 0.761 211 E HN 0.298 nan 8.360 nan 0.000 0.451 212 Y N -0.980 119.302 120.300 -0.029 0.000 2.498 212 Y HA 0.385 4.935 4.550 0.001 0.000 0.259 212 Y C 0.575 176.462 175.900 -0.021 0.000 1.086 212 Y CA 0.076 58.160 58.100 -0.027 0.000 1.287 212 Y CB 0.740 39.178 38.460 -0.036 0.000 1.146 212 Y HN -0.079 nan 8.280 nan 0.000 0.523 213 L N 2.150 123.443 121.223 0.116 0.000 2.960 213 L HA 0.284 4.626 4.340 0.002 0.000 0.274 213 L C -1.770 175.131 176.870 0.052 0.000 1.327 213 L CA -0.949 53.928 54.840 0.062 0.000 0.860 213 L CB 1.026 43.099 42.059 0.024 0.000 1.239 213 L HN -0.123 nan 8.230 nan 0.000 0.551 214 P HA -0.141 nan 4.420 nan 0.000 0.222 214 P C 1.352 178.672 177.300 0.033 0.000 1.147 214 P CA 1.071 64.194 63.100 0.038 0.000 0.790 214 P CB 0.327 32.037 31.700 0.017 0.000 0.780 215 S N -1.383 114.333 115.700 0.026 0.000 2.527 215 S HA 0.063 4.534 4.470 0.002 0.000 0.222 215 S C 0.962 175.571 174.600 0.015 0.000 0.985 215 S CA -0.217 57.992 58.200 0.015 0.000 0.921 215 S CB -0.935 62.272 63.200 0.012 0.000 0.772 215 S HN 0.017 nan 8.310 nan 0.000 0.529 216 L N 2.615 123.854 121.223 0.027 0.000 2.399 216 L HA 0.432 4.773 4.340 0.002 0.000 0.266 216 L C 0.699 177.597 176.870 0.047 0.000 1.114 216 L CA -0.564 54.292 54.840 0.026 0.000 0.804 216 L CB 1.184 43.247 42.059 0.007 0.000 1.146 216 L HN 0.275 nan 8.230 nan 0.000 0.451 217 T N -1.247 113.319 114.554 0.020 0.000 2.945 217 T HA 0.677 5.028 4.350 0.002 0.000 0.286 217 T C -0.793 173.930 174.700 0.038 0.000 1.025 217 T CA -0.607 61.468 62.100 -0.042 0.000 1.039 217 T CB 1.694 70.521 68.868 -0.068 0.000 1.068 217 T HN 0.499 nan 8.240 nan 0.000 0.497 218 Y N -1.547 118.754 120.300 0.000 0.000 2.597 218 Y HA 0.854 5.405 4.550 0.001 0.000 0.340 218 Y C -0.165 175.735 175.900 0.001 0.000 1.097 218 Y CA -1.287 56.793 58.100 -0.034 0.000 1.037 218 Y CB 1.111 39.571 38.460 -0.000 0.000 1.305 218 Y HN 1.041 nan 8.280 nan 0.000 0.463 219 G N 0.656 109.526 108.800 0.117 0.000 3.135 219 G HA2 0.746 4.707 3.960 0.002 0.000 0.278 219 G HA3 0.746 4.707 3.960 0.002 0.000 0.278 219 G C -2.276 172.563 174.900 -0.102 0.000 1.302 219 G CA -1.104 44.085 45.100 0.147 0.000 0.880 219 G HN 0.497 nan 8.290 nan 0.000 0.574 220 F N -0.743 119.357 119.950 0.251 0.000 2.613 220 F HA 0.688 5.216 4.527 0.002 0.000 0.310 220 F C -0.488 175.418 175.800 0.177 0.000 1.085 220 F CA -0.573 57.569 58.000 0.236 0.000 0.945 220 F CB 3.028 42.145 39.000 0.194 0.000 1.298 220 F HN 0.441 nan 8.300 nan 0.000 0.455 221 D N -0.673 119.924 120.400 0.328 0.000 2.713 221 D HA 0.446 5.088 4.640 0.002 0.000 0.306 221 D C -1.380 174.988 176.300 0.115 0.000 1.299 221 D CA -0.223 53.909 54.000 0.221 0.000 0.823 221 D CB 2.265 43.215 40.800 0.250 0.000 1.353 221 D HN 0.541 nan 8.370 nan 0.000 0.447 222 T N -1.944 112.630 114.554 0.033 0.000 2.912 222 T HA 0.428 4.779 4.350 0.002 0.000 0.288 222 T C 1.143 175.605 174.700 -0.397 0.000 1.030 222 T CA -0.522 61.514 62.100 -0.106 0.000 1.020 222 T CB 1.143 69.984 68.868 -0.045 0.000 1.056 222 T HN 0.440 nan 8.240 nan 0.000 0.480 223 c N 0.627 118.843 118.600 -0.639 0.000 2.475 223 c HA 0.435 5.006 4.570 0.002 0.000 0.279 223 c C 2.485 176.276 174.090 -0.498 0.000 1.322 223 c CA 1.060 56.656 56.329 -1.221 0.000 1.734 223 c CB -1.523 40.349 42.510 -1.064 0.000 2.005 223 c HN 1.325 nan 8.230 nan 0.000 0.495 224 G N -0.757 107.948 108.800 -0.158 0.000 2.175 224 G HA2 -0.210 3.751 3.960 0.002 0.000 0.244 224 G HA3 -0.210 3.751 3.960 0.002 0.000 0.244 224 G C -0.062 174.989 174.900 0.252 0.000 0.982 224 G CA 0.690 45.842 45.100 0.087 0.000 0.641 224 G HN 0.943 nan 8.290 nan 0.000 0.527 225 Y N -4.115 116.156 120.300 -0.048 0.000 2.871 225 Y HA 0.744 5.295 4.550 0.002 0.000 0.331 225 Y C -0.055 175.695 175.900 -0.249 0.000 1.378 225 Y CA -1.394 56.671 58.100 -0.058 0.000 1.079 225 Y CB 0.531 38.950 38.460 -0.069 0.000 1.441 225 Y HN 1.007 nan 8.280 nan 0.000 0.446 226 A N 0.782 123.270 122.820 -0.553 0.000 2.990 226 A HA 0.398 4.719 4.320 0.002 0.000 0.282 226 A C 0.901 178.045 177.584 -0.734 0.000 1.688 226 A CA 0.077 51.518 52.037 -0.992 0.000 1.391 226 A CB -1.719 16.685 19.000 -0.994 0.000 1.112 226 A HN 1.223 nan 8.150 nan 0.000 0.588 227 c N -0.084 117.978 118.600 -0.896 0.000 2.514 227 c HA 0.454 5.025 4.570 0.002 0.000 0.271 227 c C 1.135 175.031 174.090 -0.323 0.000 1.399 227 c CA 0.431 56.241 56.329 -0.866 0.000 1.765 227 c CB -1.289 40.611 42.510 -1.016 0.000 1.893 227 c HN 0.662 nan 8.230 nan 0.000 0.531 228 S N -0.681 114.847 115.700 -0.287 0.000 2.757 228 S HA 0.278 4.749 4.470 0.002 0.000 0.285 228 S C -0.410 173.997 174.600 -0.321 0.000 1.196 228 S CA -0.294 57.827 58.200 -0.131 0.000 0.856 228 S CB 0.745 64.050 63.200 0.175 0.000 1.212 228 S HN 0.336 nan 8.310 nan 0.000 0.516 229 D N 1.013 121.355 120.400 -0.096 0.000 2.310 229 D HA -0.090 4.551 4.640 0.002 0.000 0.212 229 D C 1.597 177.853 176.300 -0.074 0.000 0.965 229 D CA 0.919 54.780 54.000 -0.231 0.000 0.879 229 D CB -0.340 40.238 40.800 -0.370 0.000 0.921 229 D HN 0.687 nan 8.370 nan 0.000 0.510 230 H N 0.951 120.088 119.070 0.112 0.000 2.390 230 H HA -0.049 4.508 4.556 0.002 0.000 0.298 230 H C 1.884 177.346 175.328 0.225 0.000 1.106 230 H CA 1.376 57.569 56.048 0.243 0.000 1.297 230 H CB -0.632 29.235 29.762 0.176 0.000 1.375 230 H HN 0.073 nan 8.280 nan 0.000 0.509 231 A N 1.115 123.610 122.820 -0.542 0.000 1.972 231 A HA -0.129 4.192 4.320 0.002 0.000 0.219 231 A C 2.697 180.247 177.584 -0.057 0.000 1.169 231 A CA 1.492 53.375 52.037 -0.257 0.000 0.635 231 A CB -0.618 17.982 19.000 -0.666 0.000 0.810 231 A HN 0.487 nan 8.150 nan 0.000 0.446 232 S N -1.115 114.463 115.700 -0.203 0.000 2.368 232 S HA -0.195 4.276 4.470 0.002 0.000 0.225 232 S C 1.577 176.062 174.600 -0.191 0.000 1.030 232 S CA 1.403 59.435 58.200 -0.280 0.000 0.999 232 S CB -0.485 62.403 63.200 -0.522 0.000 0.844 232 S HN 0.818 nan 8.310 nan 0.000 0.459 233 W N 0.917 122.268 121.300 0.085 0.000 2.381 233 W HA -0.075 4.586 4.660 0.002 0.000 0.301 233 W C 2.499 179.187 176.519 0.282 0.000 1.205 233 W CA 1.134 58.615 57.345 0.226 0.000 1.285 233 W CB -0.744 28.841 29.460 0.209 0.000 1.133 233 W HN 0.442 nan 8.180 nan 0.000 0.521 234 H N 0.659 119.954 119.070 0.376 0.000 2.319 234 H HA -0.183 4.374 4.556 0.002 0.000 0.299 234 H C 1.923 177.355 175.328 0.174 0.000 1.092 234 H CA 2.343 58.559 56.048 0.280 0.000 1.302 234 H CB -0.396 29.540 29.762 0.290 0.000 1.373 234 H HN -0.104 nan 8.280 nan 0.000 0.497 235 N N 0.070 118.895 118.700 0.208 0.000 2.309 235 N HA -0.057 4.684 4.740 0.002 0.000 0.182 235 N C 1.491 176.987 175.510 -0.025 0.000 1.018 235 N CA 1.074 54.172 53.050 0.079 0.000 0.876 235 N CB -0.368 38.175 38.487 0.094 0.000 0.972 235 N HN 0.524 nan 8.380 nan 0.000 0.434 236 A N -0.381 122.435 122.820 -0.007 0.000 2.238 236 A HA 0.428 4.749 4.320 0.002 0.000 0.208 236 A C 1.411 178.823 177.584 -0.286 0.000 1.177 236 A CA 0.750 52.737 52.037 -0.083 0.000 0.804 236 A CB -0.286 18.732 19.000 0.029 0.000 0.823 236 A HN 0.302 nan 8.150 nan 0.000 0.482 237 G N -2.527 106.144 108.800 -0.216 0.000 2.144 237 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 237 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 237 G C -0.207 174.568 174.900 -0.208 0.000 0.988 237 G CA 0.146 45.081 45.100 -0.274 0.000 0.659 237 G HN 0.380 nan 8.290 nan 0.000 0.522 238 Y N 0.093 120.465 120.300 0.119 0.000 2.457 238 Y HA 0.591 5.142 4.550 0.002 0.000 0.333 238 Y C -2.038 173.964 175.900 0.170 0.000 1.119 238 Y CA -2.823 55.372 58.100 0.159 0.000 1.143 238 Y CB 1.251 39.873 38.460 0.271 0.000 1.230 238 Y HN -0.068 nan 8.280 nan 0.000 0.469 239 P HA 0.325 nan 4.420 nan 0.000 0.271 239 P C -1.124 176.406 177.300 0.384 0.000 1.226 239 P CA 0.043 63.312 63.100 0.281 0.000 0.765 239 P CB 0.698 32.464 31.700 0.109 0.000 0.835 240 A N 2.592 125.744 122.820 0.555 0.000 2.469 240 A HA 0.931 5.252 4.320 0.002 0.000 0.299 240 A C -1.145 176.729 177.584 0.484 0.000 1.098 240 A CA -0.541 51.843 52.037 0.577 0.000 0.737 240 A CB 1.811 21.140 19.000 0.549 0.000 1.312 240 A HN 0.541 nan 8.150 nan 0.000 0.414 241 A N 0.415 123.392 122.820 0.263 0.000 2.609 241 A HA 0.813 5.134 4.320 0.002 0.000 0.291 241 A C -1.045 176.498 177.584 -0.068 0.000 1.096 241 A CA -0.153 51.832 52.037 -0.086 0.000 0.684 241 A CB 1.335 19.913 19.000 -0.703 0.000 1.282 241 A HN 1.635 nan 8.150 nan 0.000 0.412 242 M N 1.863 121.400 119.600 -0.105 0.000 2.134 242 M HA 0.377 4.858 4.480 0.002 0.000 0.249 242 M C -2.971 173.320 176.300 -0.015 0.000 0.955 242 M CA -1.630 53.600 55.300 -0.116 0.000 1.037 242 M CB 1.872 34.221 32.600 -0.419 0.000 2.110 242 M HN 0.323 nan 8.290 nan 0.000 0.449 243 P HA 0.205 nan 4.420 nan 0.000 0.271 243 P C -1.490 175.897 177.300 0.146 0.000 1.233 243 P CA 0.164 63.178 63.100 -0.143 0.000 0.764 243 P CB 0.174 31.801 31.700 -0.121 0.000 0.825 244 F N 2.691 122.611 119.950 -0.050 0.000 2.575 244 F HA 0.268 4.797 4.527 0.002 0.000 0.330 244 F C 1.634 177.451 175.800 0.028 0.000 1.056 244 F CA -1.071 56.895 58.000 -0.057 0.000 0.964 244 F CB 1.699 40.702 39.000 0.005 0.000 1.258 244 F HN 0.411 nan 8.300 nan 0.000 0.484 245 E N 0.710 120.359 120.200 -0.918 0.000 2.268 245 E HA 0.091 4.442 4.350 0.002 0.000 0.195 245 E C -0.081 176.512 176.600 -0.013 0.000 0.995 245 E CA 0.993 57.126 56.400 -0.444 0.000 0.836 245 E CB -0.028 29.355 29.700 -0.528 0.000 0.763 245 E HN 0.482 nan 8.360 nan 0.000 0.491 246 S N -1.094 114.556 115.700 -0.083 0.000 2.683 246 S HA 0.326 4.797 4.470 0.002 0.000 0.269 246 S C -0.975 173.813 174.600 0.312 0.000 1.165 246 S CA -1.301 56.974 58.200 0.125 0.000 0.840 246 S CB 1.124 64.382 63.200 0.097 0.000 1.169 246 S HN -0.046 nan 8.310 nan 0.000 0.490 247 K N 0.228 120.788 120.400 0.267 0.000 2.380 247 K HA 0.265 4.586 4.320 0.002 0.000 0.267 247 K C 0.545 177.415 176.600 0.450 0.000 0.990 247 K CA -0.293 56.193 56.287 0.331 0.000 0.946 247 K CB -0.097 32.535 32.500 0.220 0.000 0.937 247 K HN 0.644 nan 8.250 nan 0.000 0.491 248 F N 2.538 122.674 119.950 0.311 0.000 2.269 248 F HA -0.184 4.344 4.527 0.002 0.000 0.301 248 F C 1.712 177.658 175.800 0.243 0.000 1.082 248 F CA 1.488 59.710 58.000 0.370 0.000 1.360 248 F CB -0.036 39.094 39.000 0.218 0.000 1.041 248 F HN 0.612 nan 8.300 nan 0.000 0.512 249 N N -1.286 117.508 118.700 0.157 0.000 2.398 249 N HA -0.066 4.675 4.740 0.002 0.000 0.188 249 N C 0.218 175.670 175.510 -0.097 0.000 1.122 249 N CA 0.729 53.761 53.050 -0.030 0.000 0.866 249 N CB -0.513 38.006 38.487 0.053 0.000 0.970 249 N HN 0.187 nan 8.380 nan 0.000 0.462 250 D N -0.302 120.084 120.400 -0.023 0.000 2.431 250 D HA 0.031 4.672 4.640 0.002 0.000 0.213 250 D C 0.021 176.362 176.300 0.068 0.000 1.130 250 D CA -0.321 53.689 54.000 0.017 0.000 0.834 250 D CB -0.112 40.737 40.800 0.083 0.000 0.985 250 D HN 0.412 nan 8.370 nan 0.000 0.504 251 Y N 0.704 121.012 120.300 0.013 0.000 2.330 251 Y HA 0.154 4.705 4.550 0.002 0.000 0.341 251 Y C 0.558 176.364 175.900 -0.156 0.000 1.278 251 Y CA -1.418 56.672 58.100 -0.017 0.000 1.453 251 Y CB -0.299 38.150 38.460 -0.019 0.000 1.342 251 Y HN -0.242 nan 8.280 nan 0.000 0.590 252 N N 3.096 121.775 118.700 -0.034 0.000 2.347 252 N HA -0.041 4.700 4.740 0.002 0.000 0.278 252 N C -1.911 173.424 175.510 -0.290 0.000 1.367 252 N CA -0.920 51.700 53.050 -0.718 0.000 0.898 252 N CB 0.440 38.592 38.487 -0.558 0.000 1.203 252 N HN 0.487 nan 8.380 nan 0.000 0.491 253 P HA -0.093 nan 4.420 nan 0.000 0.228 253 P C 0.323 177.556 177.300 -0.111 0.000 1.151 253 P CA 1.025 64.016 63.100 -0.182 0.000 0.770 253 P CB 0.246 31.848 31.700 -0.162 0.000 0.786 254 R N -1.117 119.293 120.500 -0.150 0.000 2.317 254 R HA 0.199 4.540 4.340 0.002 0.000 0.208 254 R C 0.839 177.111 176.300 -0.046 0.000 0.914 254 R CA -0.302 55.748 56.100 -0.082 0.000 1.060 254 R CB -0.291 29.955 30.300 -0.090 0.000 1.015 254 R HN 0.226 nan 8.270 nan 0.000 0.498 255 I N 1.761 122.290 120.570 -0.067 0.000 2.880 255 I HA -0.221 3.951 4.170 0.002 0.000 0.296 255 I C 0.361 176.469 176.117 -0.015 0.000 1.220 255 I CA 1.087 62.334 61.300 -0.088 0.000 1.435 255 I CB 0.063 37.931 38.000 -0.220 0.000 1.339 255 I HN 0.557 nan 8.210 nan 0.000 0.583 256 H N 1.052 120.141 119.070 0.031 0.000 2.903 256 H HA -0.159 4.398 4.556 0.002 0.000 0.285 256 H C 0.089 175.432 175.328 0.026 0.000 1.231 256 H CA 0.321 56.390 56.048 0.035 0.000 1.135 256 H CB -1.399 28.395 29.762 0.053 0.000 1.328 256 H HN 0.795 nan 8.280 nan 0.000 0.388 257 T N -4.247 110.380 114.554 0.121 0.000 2.865 257 T HA 0.326 4.677 4.350 0.002 0.000 0.294 257 T C 1.498 176.223 174.700 0.040 0.000 1.119 257 T CA -0.237 61.905 62.100 0.071 0.000 1.007 257 T CB 1.874 70.772 68.868 0.049 0.000 1.225 257 T HN 0.163 nan 8.240 nan 0.000 0.515 258 T N -1.133 113.438 114.554 0.028 0.000 2.977 258 T HA -0.075 4.276 4.350 0.002 0.000 0.271 258 T C 1.132 175.838 174.700 0.010 0.000 1.105 258 T CA 0.874 62.983 62.100 0.014 0.000 1.116 258 T CB -0.331 68.545 68.868 0.013 0.000 0.878 258 T HN 0.555 nan 8.240 nan 0.000 0.509 259 Q N 0.968 120.773 119.800 0.009 0.000 2.188 259 Q HA 0.195 4.536 4.340 0.002 0.000 0.212 259 Q C -0.075 175.920 176.000 -0.009 0.000 0.846 259 Q CA -0.022 55.780 55.803 -0.001 0.000 0.989 259 Q CB 0.260 28.995 28.738 -0.006 0.000 1.114 259 Q HN 0.537 nan 8.270 nan 0.000 0.488 260 D N 2.375 122.775 120.400 -0.001 0.000 2.545 260 D HA 0.011 4.652 4.640 0.002 0.000 0.227 260 D C -0.309 175.990 176.300 -0.002 0.000 1.150 260 D CA 0.192 54.188 54.000 -0.008 0.000 1.046 260 D CB 0.055 40.862 40.800 0.012 0.000 1.098 260 D HN 0.081 nan 8.370 nan 0.000 0.502 261 T N -0.773 113.778 114.554 -0.005 0.000 2.950 261 T HA 0.235 4.586 4.350 0.002 0.000 0.288 261 T C 1.177 175.881 174.700 0.006 0.000 1.035 261 T CA -0.967 61.133 62.100 -0.000 0.000 1.028 261 T CB 1.453 70.320 68.868 -0.001 0.000 1.109 261 T HN 0.051 nan 8.240 nan 0.000 0.514 262 L N 1.693 122.921 121.223 0.008 0.000 2.079 262 L HA 0.107 4.448 4.340 0.002 0.000 0.210 262 L C 2.699 179.584 176.870 0.026 0.000 1.081 262 L CA 2.470 57.321 54.840 0.018 0.000 0.752 262 L CB -1.481 40.587 42.059 0.015 0.000 0.896 262 L HN 0.938 nan 8.230 nan 0.000 0.433 263 A N -0.579 122.251 122.820 0.018 0.000 1.978 263 A HA -0.200 4.121 4.320 0.002 0.000 0.220 263 A C 1.971 179.575 177.584 0.032 0.000 1.170 263 A CA 1.852 53.901 52.037 0.021 0.000 0.636 263 A CB -0.692 18.315 19.000 0.012 0.000 0.810 263 A HN 0.630 nan 8.150 nan 0.000 0.448 264 N N -0.237 118.481 118.700 0.029 0.000 2.467 264 N HA 0.056 4.798 4.740 0.002 0.000 0.184 264 N C 0.870 176.432 175.510 0.087 0.000 1.106 264 N CA 0.587 53.661 53.050 0.040 0.000 0.892 264 N CB 0.098 38.585 38.487 -0.000 0.000 0.969 264 N HN 0.419 nan 8.380 nan 0.000 0.454 265 S N 0.151 115.903 115.700 0.088 0.000 2.389 265 S HA 0.083 4.555 4.470 0.002 0.000 0.230 265 S C -0.007 174.665 174.600 0.119 0.000 1.197 265 S CA -0.295 57.993 58.200 0.147 0.000 1.092 265 S CB 0.277 63.529 63.200 0.088 0.000 1.050 265 S HN 0.120 nan 8.310 nan 0.000 0.466 266 D N 1.803 122.256 120.400 0.090 0.000 2.472 266 D HA 0.351 4.992 4.640 0.002 0.000 0.234 266 D C -1.925 174.407 176.300 0.052 0.000 1.088 266 D CA -2.321 51.714 54.000 0.057 0.000 0.882 266 D CB 1.210 42.047 40.800 0.063 0.000 1.037 266 D HN -0.008 nan 8.370 nan 0.000 0.520 267 P HA -0.090 nan 4.420 nan 0.000 0.234 267 P C 1.112 178.432 177.300 0.033 0.000 1.167 267 P CA 0.769 63.889 63.100 0.033 0.000 0.763 267 P CB -0.022 31.693 31.700 0.025 0.000 0.835 268 T N -4.761 109.813 114.554 0.034 0.000 3.067 268 T HA 0.189 4.540 4.350 0.002 0.000 0.261 268 T C 1.693 176.420 174.700 0.045 0.000 1.110 268 T CA 0.901 63.021 62.100 0.034 0.000 1.113 268 T CB -1.199 67.686 68.868 0.028 0.000 0.917 268 T HN 0.206 nan 8.240 nan 0.000 0.499 269 G N 0.657 109.492 108.800 0.058 0.000 2.168 269 G HA2 -0.329 3.632 3.960 0.002 0.000 0.263 269 G HA3 -0.329 3.632 3.960 0.002 0.000 0.263 269 G C 1.107 176.059 174.900 0.086 0.000 0.977 269 G CA 0.692 45.836 45.100 0.072 0.000 0.659 269 G HN 0.596 nan 8.290 nan 0.000 0.533 270 S N -0.631 115.121 115.700 0.086 0.000 2.382 270 S HA -0.101 4.371 4.470 0.002 0.000 0.228 270 S C 1.792 176.480 174.600 0.147 0.000 1.027 270 S CA 1.703 59.958 58.200 0.091 0.000 0.991 270 S CB -0.268 62.974 63.200 0.070 0.000 0.823 270 S HN 0.744 nan 8.310 nan 0.000 0.469 271 H N 1.754 120.860 119.070 0.060 0.000 2.299 271 H HA 0.159 4.716 4.556 0.001 0.000 0.302 271 H C 2.179 177.651 175.328 0.241 0.000 1.078 271 H CA 1.524 57.643 56.048 0.120 0.000 1.323 271 H CB -0.657 29.154 29.762 0.080 0.000 1.381 271 H HN 0.307 nan 8.280 nan 0.000 0.498 272 A N 0.763 123.688 122.820 0.176 0.000 1.978 272 A HA -0.203 4.118 4.320 0.002 0.000 0.220 272 A C 2.289 179.967 177.584 0.156 0.000 1.170 272 A CA 1.816 53.938 52.037 0.142 0.000 0.636 272 A CB -0.611 18.433 19.000 0.074 0.000 0.810 272 A HN 0.516 nan 8.150 nan 0.000 0.448 273 K N 0.139 120.601 120.400 0.103 0.000 2.103 273 K HA -0.211 4.111 4.320 0.002 0.000 0.207 273 K C 1.880 178.495 176.600 0.024 0.000 1.048 273 K CA 1.824 58.149 56.287 0.063 0.000 0.930 273 K CB -0.170 32.358 32.500 0.047 0.000 0.716 273 K HN 0.506 nan 8.250 nan 0.000 0.444 274 K N -0.280 120.104 120.400 -0.027 0.000 2.026 274 K HA -0.135 4.186 4.320 0.002 0.000 0.208 274 K C 1.970 178.400 176.600 -0.283 0.000 1.048 274 K CA 1.874 58.043 56.287 -0.196 0.000 0.929 274 K CB -0.265 32.007 32.500 -0.381 0.000 0.713 274 K HN 0.093 nan 8.250 nan 0.000 0.439 275 F N 1.288 121.150 119.950 -0.146 0.000 2.171 275 F HA -0.168 4.361 4.527 0.002 0.000 0.300 275 F C 2.570 178.341 175.800 -0.048 0.000 1.090 275 F CA 1.171 59.099 58.000 -0.121 0.000 1.293 275 F CB -0.889 38.020 39.000 -0.150 0.000 1.013 275 F HN -0.007 nan 8.300 nan 0.000 0.486 276 T N -0.581 114.054 114.554 0.134 0.000 2.746 276 T HA -0.212 4.140 4.350 0.002 0.000 0.267 276 T C 1.907 176.639 174.700 0.053 0.000 1.039 276 T CA 1.448 63.604 62.100 0.093 0.000 1.142 276 T CB -0.339 68.575 68.868 0.076 0.000 0.866 276 T HN 0.323 nan 8.240 nan 0.000 0.444 277 Q N 0.125 119.934 119.800 0.015 0.000 2.084 277 Q HA -0.034 4.307 4.340 0.002 0.000 0.202 277 Q C 2.356 178.353 176.000 -0.005 0.000 0.978 277 Q CA 0.967 56.767 55.803 -0.004 0.000 0.844 277 Q CB -0.339 28.387 28.738 -0.019 0.000 0.898 277 Q HN 0.315 nan 8.270 nan 0.000 0.426 278 L N 0.483 121.691 121.223 -0.025 0.000 2.017 278 L HA -0.068 4.273 4.340 0.002 0.000 0.208 278 L C 2.095 179.016 176.870 0.084 0.000 1.073 278 L CA 2.304 57.144 54.840 -0.001 0.000 0.745 278 L CB -1.022 40.992 42.059 -0.074 0.000 0.894 278 L HN 0.169 nan 8.230 nan 0.000 0.432 279 G N -0.550 108.313 108.800 0.105 0.000 2.422 279 G HA2 -0.276 3.685 3.960 0.002 0.000 0.218 279 G HA3 -0.276 3.685 3.960 0.002 0.000 0.218 279 G C 1.567 176.602 174.900 0.224 0.000 1.146 279 G CA 0.955 46.172 45.100 0.194 0.000 0.769 279 G HN 0.417 nan 8.290 nan 0.000 0.547 280 L N 1.308 122.599 121.223 0.113 0.000 2.056 280 L HA 0.235 4.576 4.340 0.002 0.000 0.207 280 L C 3.044 179.918 176.870 0.006 0.000 1.078 280 L CA 2.064 56.935 54.840 0.051 0.000 0.749 280 L CB -0.806 41.264 42.059 0.018 0.000 0.901 280 L HN 0.217 nan 8.230 nan 0.000 0.433 281 A N -1.122 121.688 122.820 -0.016 0.000 1.908 281 A HA -0.309 4.012 4.320 0.002 0.000 0.218 281 A C 2.323 179.944 177.584 0.061 0.000 1.181 281 A CA 1.940 53.917 52.037 -0.099 0.000 0.627 281 A CB -1.305 17.610 19.000 -0.142 0.000 0.818 281 A HN 0.675 nan 8.150 nan 0.000 0.445 282 Y N 0.742 121.072 120.300 0.050 0.000 2.128 282 Y HA -0.145 4.406 4.550 0.002 0.000 0.284 282 Y C 2.582 178.559 175.900 0.128 0.000 1.154 282 Y CA 1.534 59.727 58.100 0.156 0.000 1.149 282 Y CB -0.695 37.883 38.460 0.198 0.000 0.976 282 Y HN 0.293 nan 8.280 nan 0.000 0.505 283 A N 0.514 123.294 122.820 -0.066 0.000 1.902 283 A HA -0.149 4.172 4.320 0.002 0.000 0.217 283 A C 2.321 179.852 177.584 -0.088 0.000 1.181 283 A CA 2.017 53.939 52.037 -0.191 0.000 0.623 283 A CB -1.136 17.841 19.000 -0.039 0.000 0.818 283 A HN 0.605 nan 8.150 nan 0.000 0.443 284 I N -0.663 119.846 120.570 -0.102 0.000 2.163 284 I HA -0.191 3.980 4.170 0.002 0.000 0.240 284 I C 2.591 178.729 176.117 0.035 0.000 1.081 284 I CA 1.265 62.541 61.300 -0.041 0.000 1.353 284 I CB -0.347 37.546 38.000 -0.178 0.000 1.054 284 I HN 0.294 nan 8.210 nan 0.000 0.407 285 E N 0.457 120.668 120.200 0.018 0.000 2.028 285 E HA -0.172 4.179 4.350 0.002 0.000 0.191 285 E C 2.273 178.901 176.600 0.046 0.000 0.988 285 E CA 1.283 57.734 56.400 0.085 0.000 0.799 285 E CB -0.192 29.641 29.700 0.221 0.000 0.755 285 E HN 0.376 nan 8.360 nan 0.000 0.447 286 M N -0.177 119.403 119.600 -0.034 0.000 2.229 286 M HA -0.029 4.452 4.480 0.002 0.000 0.264 286 M C 2.275 178.488 176.300 -0.145 0.000 1.063 286 M CA 1.141 56.352 55.300 -0.149 0.000 1.114 286 M CB -1.175 31.208 32.600 -0.363 0.000 1.387 286 M HN 0.093 nan 8.290 nan 0.000 0.420 287 G N -1.018 107.732 108.800 -0.084 0.000 2.484 287 G HA2 -0.084 3.877 3.960 0.002 0.000 0.218 287 G HA3 -0.084 3.877 3.960 0.002 0.000 0.218 287 G C 1.595 176.468 174.900 -0.045 0.000 1.130 287 G CA 0.702 45.785 45.100 -0.028 0.000 0.784 287 G HN 0.479 nan 8.290 nan 0.000 0.543 288 S N -0.020 115.680 115.700 0.000 0.000 2.503 288 S HA 0.497 4.968 4.470 0.002 0.000 0.215 288 S C 1.248 175.822 174.600 -0.043 0.000 1.003 288 S CA 0.145 58.333 58.200 -0.020 0.000 0.910 288 S CB 0.390 63.603 63.200 0.022 0.000 0.790 288 S HN 0.569 nan 8.310 nan 0.000 0.514 289 A N 2.178 124.970 122.820 -0.048 0.000 2.302 289 A HA 0.630 4.951 4.320 0.002 0.000 0.285 289 A C 0.449 177.986 177.584 -0.080 0.000 1.105 289 A CA -0.323 51.681 52.037 -0.055 0.000 0.816 289 A CB 0.348 19.316 19.000 -0.053 0.000 1.067 289 A HN 0.324 nan 8.150 nan 0.000 0.489 290 T N -1.711 112.800 114.554 -0.071 0.000 2.903 290 T HA 0.769 5.120 4.350 0.002 0.000 0.299 290 T C 0.211 174.873 174.700 -0.063 0.000 1.093 290 T CA 0.139 62.192 62.100 -0.078 0.000 1.002 290 T CB 1.117 69.940 68.868 -0.075 0.000 1.127 290 T HN 2.661 nan 8.240 nan 0.000 0.488 291 G N 0.000 108.764 108.800 -0.061 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 291 G CA 0.000 45.073 45.100 -0.044 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925