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 3b3s_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 0.000 176.213 176.300 -0.145 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.234 0.000 0.988 1 M CB 0.000 32.442 32.600 -0.263 0.000 1.302 2 P HA 0.627 nan 4.420 nan 0.000 0.279 2 P C -2.687 174.671 177.300 0.097 0.000 1.252 2 P CA -0.761 62.318 63.100 -0.035 0.000 0.811 2 P CB -0.405 31.267 31.700 -0.046 0.000 1.035 3 P HA 0.184 nan 4.420 nan 0.000 0.270 3 P C -0.065 177.316 177.300 0.135 0.000 1.223 3 P CA -0.032 63.129 63.100 0.102 0.000 0.785 3 P CB 0.680 32.412 31.700 0.054 0.000 0.923 4 I N 1.827 122.465 120.570 0.115 0.000 2.396 4 I HA 0.055 4.226 4.170 0.001 0.000 0.289 4 I C 1.347 177.511 176.117 0.078 0.000 1.056 4 I CA 0.422 61.789 61.300 0.112 0.000 1.365 4 I CB 0.489 38.500 38.000 0.018 0.000 1.407 4 I HN 0.506 nan 8.210 nan 0.000 0.509 5 T N 0.771 115.383 114.554 0.096 0.000 3.130 5 T HA 0.113 4.464 4.350 0.001 0.000 0.288 5 T C 0.731 175.461 174.700 0.050 0.000 0.936 5 T CA -0.324 61.810 62.100 0.057 0.000 0.897 5 T CB 0.333 69.224 68.868 0.039 0.000 1.178 5 T HN 0.428 nan 8.240 nan 0.000 0.543 6 Q N 1.191 121.037 119.800 0.076 0.000 2.268 6 Q HA 0.339 4.680 4.340 0.001 0.000 0.289 6 Q C 0.910 176.914 176.000 0.006 0.000 0.893 6 Q CA -0.010 55.795 55.803 0.003 0.000 1.057 6 Q CB 0.829 29.536 28.738 -0.051 0.000 1.173 6 Q HN 0.538 nan 8.270 nan 0.000 0.449 7 Q N 0.762 120.624 119.800 0.103 0.000 2.135 7 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 7 Q C 2.011 178.022 176.000 0.019 0.000 0.981 7 Q CA 1.988 57.896 55.803 0.176 0.000 0.856 7 Q CB -0.271 28.545 28.738 0.130 0.000 0.902 7 Q HN 0.495 nan 8.270 nan 0.000 0.425 8 A N -0.165 122.625 122.820 -0.050 0.000 1.877 8 A HA -0.196 4.125 4.320 0.001 0.000 0.216 8 A C 2.238 179.686 177.584 -0.226 0.000 1.186 8 A CA 1.965 53.944 52.037 -0.096 0.000 0.620 8 A CB -0.898 18.052 19.000 -0.083 0.000 0.822 8 A HN 0.382 nan 8.150 nan 0.000 0.443 9 T N -0.518 113.824 114.554 -0.355 0.000 2.770 9 T HA -0.062 4.289 4.350 0.001 0.000 0.263 9 T C 1.916 176.154 174.700 -0.771 0.000 1.039 9 T CA 1.392 63.044 62.100 -0.746 0.000 1.142 9 T CB -0.392 67.973 68.868 -0.840 0.000 0.868 9 T HN 0.136 nan 8.240 nan 0.000 0.435 10 V N 2.565 122.161 119.914 -0.530 0.000 2.287 10 V HA -0.207 3.913 4.120 0.001 0.000 0.248 10 V C 3.041 178.926 176.094 -0.348 0.000 1.053 10 V CA 2.281 64.255 62.300 -0.543 0.000 1.027 10 V CB -1.438 29.811 31.823 -0.957 0.000 0.646 10 V HN 0.731 nan 8.190 nan 0.000 0.447 11 T N -1.326 113.108 114.554 -0.200 0.000 2.915 11 T HA -0.047 4.304 4.350 0.001 0.000 0.269 11 T C 1.822 176.497 174.700 -0.042 0.000 1.071 11 T CA 1.322 63.389 62.100 -0.054 0.000 1.132 11 T CB -0.307 68.581 68.868 0.033 0.000 0.878 11 T HN 0.464 nan 8.240 nan 0.000 0.479 12 A N 0.465 123.226 122.820 -0.099 0.000 1.930 12 A HA 0.152 4.473 4.320 0.001 0.000 0.215 12 A C 2.045 179.767 177.584 0.230 0.000 1.176 12 A CA 0.787 52.840 52.037 0.026 0.000 0.632 12 A CB -0.823 18.166 19.000 -0.019 0.000 0.819 12 A HN 0.661 nan 8.150 nan 0.000 0.445 13 W N -1.094 120.150 121.300 -0.093 0.000 2.630 13 W HA 0.233 4.894 4.660 0.000 0.000 0.271 13 W C 1.610 178.069 176.519 -0.100 0.000 1.244 13 W CA -0.320 56.963 57.345 -0.104 0.000 1.353 13 W CB -1.146 28.226 29.460 -0.148 0.000 1.080 13 W HN 0.212 nan 8.180 nan 0.000 0.594 14 L N 0.982 122.258 121.223 0.089 0.000 2.043 14 L HA -0.166 4.175 4.340 0.001 0.000 0.212 14 L C -0.469 176.423 176.870 0.037 0.000 1.075 14 L CA 2.179 57.034 54.840 0.026 0.000 0.752 14 L CB -2.164 39.877 42.059 -0.030 0.000 0.891 14 L HN -0.180 nan 8.230 nan 0.000 0.432 15 P HA -0.145 nan 4.420 nan 0.000 0.225 15 P C 1.243 178.562 177.300 0.031 0.000 1.148 15 P CA 0.971 64.093 63.100 0.037 0.000 0.779 15 P CB -0.048 31.677 31.700 0.041 0.000 0.780 16 Q N -1.028 118.793 119.800 0.036 0.000 2.435 16 Q HA 0.020 4.361 4.340 0.001 0.000 0.207 16 Q C 0.327 176.322 176.000 -0.008 0.000 0.956 16 Q CA 0.203 56.008 55.803 0.003 0.000 0.917 16 Q CB -0.142 28.578 28.738 -0.030 0.000 0.997 16 Q HN 0.116 nan 8.270 nan 0.000 0.497 17 V N 2.478 122.395 119.914 0.005 0.000 2.599 17 V HA -0.049 4.072 4.120 0.001 0.000 0.300 17 V C -0.002 176.097 176.094 0.009 0.000 1.034 17 V CA 0.371 62.674 62.300 0.004 0.000 1.115 17 V CB 0.773 32.605 31.823 0.014 0.000 0.934 17 V HN 0.130 nan 8.190 nan 0.000 0.485 18 D N 3.731 124.137 120.400 0.010 0.000 2.471 18 D HA 0.511 5.152 4.640 0.001 0.000 0.245 18 D C 0.645 176.961 176.300 0.026 0.000 1.116 18 D CA -0.110 53.899 54.000 0.014 0.000 0.853 18 D CB 1.943 42.747 40.800 0.007 0.000 1.123 18 D HN 0.494 nan 8.370 nan 0.000 0.540 19 A N 2.761 125.600 122.820 0.030 0.000 2.019 19 A HA -0.123 4.198 4.320 0.001 0.000 0.219 19 A C 2.026 179.634 177.584 0.041 0.000 1.164 19 A CA 1.445 53.506 52.037 0.040 0.000 0.644 19 A CB -0.142 18.882 19.000 0.040 0.000 0.805 19 A HN 0.539 nan 8.150 nan 0.000 0.449 20 S N -0.163 115.557 115.700 0.034 0.000 2.383 20 S HA -0.159 4.312 4.470 0.001 0.000 0.227 20 S C 2.055 176.681 174.600 0.043 0.000 1.026 20 S CA 1.251 59.471 58.200 0.035 0.000 0.981 20 S CB -0.246 62.970 63.200 0.027 0.000 0.818 20 S HN 0.643 nan 8.310 nan 0.000 0.472 21 Q N 0.787 120.613 119.800 0.042 0.000 2.079 21 Q HA 0.032 4.372 4.340 0.001 0.000 0.200 21 Q C 2.271 178.316 176.000 0.075 0.000 0.974 21 Q CA 0.950 56.785 55.803 0.053 0.000 0.840 21 Q CB -0.482 28.278 28.738 0.038 0.000 0.898 21 Q HN 0.543 nan 8.270 nan 0.000 0.430 22 I N 1.180 121.791 120.570 0.068 0.000 2.127 22 I HA -0.292 3.879 4.170 0.001 0.000 0.241 22 I C 2.546 178.712 176.117 0.082 0.000 1.075 22 I CA 1.876 63.225 61.300 0.082 0.000 1.334 22 I CB -0.689 37.355 38.000 0.072 0.000 1.040 22 I HN 0.288 nan 8.210 nan 0.000 0.405 23 T N -1.453 113.140 114.554 0.066 0.000 2.915 23 T HA -0.037 4.314 4.350 0.001 0.000 0.269 23 T C 1.958 176.695 174.700 0.061 0.000 1.071 23 T CA 0.914 63.048 62.100 0.058 0.000 1.132 23 T CB -0.974 67.921 68.868 0.045 0.000 0.878 23 T HN 0.450 nan 8.240 nan 0.000 0.479 24 G N 1.478 110.322 108.800 0.073 0.000 2.418 24 G HA2 -0.174 3.787 3.960 0.001 0.000 0.217 24 G HA3 -0.174 3.787 3.960 0.001 0.000 0.217 24 G C 1.683 176.658 174.900 0.125 0.000 1.158 24 G CA 1.330 46.482 45.100 0.087 0.000 0.771 24 G HN 0.522 nan 8.290 nan 0.000 0.545 25 T N 1.376 116.029 114.554 0.164 0.000 2.777 25 T HA -0.033 4.318 4.350 0.001 0.000 0.266 25 T C 2.410 177.188 174.700 0.131 0.000 1.040 25 T CA 1.009 63.257 62.100 0.248 0.000 1.141 25 T CB -0.156 68.879 68.868 0.279 0.000 0.868 25 T HN 0.256 nan 8.240 nan 0.000 0.444 26 I N 1.069 121.693 120.570 0.090 0.000 2.179 26 I HA -0.196 3.975 4.170 0.001 0.000 0.242 26 I C 2.809 178.928 176.117 0.003 0.000 1.088 26 I CA 1.126 62.453 61.300 0.045 0.000 1.357 26 I CB -0.517 37.509 38.000 0.043 0.000 1.051 26 I HN 0.235 nan 8.210 nan 0.000 0.409 27 S N -0.103 115.599 115.700 0.004 0.000 2.370 27 S HA -0.249 4.222 4.470 0.001 0.000 0.226 27 S C 2.275 176.822 174.600 -0.088 0.000 1.033 27 S CA 2.131 60.315 58.200 -0.027 0.000 1.011 27 S CB -0.319 62.875 63.200 -0.009 0.000 0.852 27 S HN 0.436 nan 8.310 nan 0.000 0.457 28 S N 0.478 116.112 115.700 -0.110 0.000 2.348 28 S HA 0.020 4.491 4.470 0.001 0.000 0.221 28 S C 1.819 176.162 174.600 -0.429 0.000 1.033 28 S CA 1.480 59.505 58.200 -0.292 0.000 1.010 28 S CB -0.538 62.498 63.200 -0.274 0.000 0.891 28 S HN 0.568 nan 8.310 nan 0.000 0.442 29 L N 1.386 122.435 121.223 -0.291 0.000 2.046 29 L HA -0.112 4.229 4.340 0.001 0.000 0.208 29 L C 2.591 179.472 176.870 0.019 0.000 1.077 29 L CA 1.774 56.548 54.840 -0.109 0.000 0.747 29 L CB -0.670 41.367 42.059 -0.037 0.000 0.896 29 L HN 0.568 nan 8.230 nan 0.000 0.432 30 E N -0.708 119.470 120.200 -0.037 0.000 2.409 30 E HA -0.129 4.222 4.350 0.001 0.000 0.198 30 E C 1.787 178.359 176.600 -0.047 0.000 1.024 30 E CA 1.034 57.427 56.400 -0.012 0.000 0.861 30 E CB -0.068 29.624 29.700 -0.014 0.000 0.788 30 E HN 0.303 nan 8.360 nan 0.000 0.521 31 S N 0.270 115.881 115.700 -0.149 0.000 2.453 31 S HA 0.038 4.509 4.470 0.001 0.000 0.231 31 S C 0.173 174.614 174.600 -0.265 0.000 1.005 31 S CA 0.121 58.185 58.200 -0.227 0.000 0.949 31 S CB -0.274 62.726 63.200 -0.333 0.000 0.774 31 S HN 0.204 nan 8.310 nan 0.000 0.510 32 F N 2.473 122.335 119.950 -0.147 0.000 2.572 32 F HA 0.047 4.575 4.527 0.001 0.000 0.370 32 F C 1.978 177.741 175.800 -0.063 0.000 1.103 32 F CA 0.087 58.023 58.000 -0.105 0.000 1.286 32 F CB 0.034 38.969 39.000 -0.108 0.000 1.105 32 F HN -0.054 nan 8.300 nan 0.000 0.583 33 T N 1.609 116.238 114.554 0.125 0.000 2.684 33 T HA -0.182 4.169 4.350 0.001 0.000 0.267 33 T C 0.284 175.025 174.700 0.069 0.000 1.036 33 T CA 1.965 64.102 62.100 0.062 0.000 1.148 33 T CB -0.506 68.390 68.868 0.046 0.000 0.863 33 T HN 0.751 nan 8.240 nan 0.000 0.436 34 N N -0.712 118.050 118.700 0.103 0.000 2.825 34 N HA 0.390 5.130 4.740 0.001 0.000 0.253 34 N C -1.060 174.509 175.510 0.098 0.000 1.426 34 N CA -1.071 52.032 53.050 0.088 0.000 0.851 34 N CB 1.082 39.601 38.487 0.053 0.000 1.470 34 N HN -0.110 nan 8.380 nan 0.000 0.517 35 R N -0.494 120.060 120.500 0.090 0.000 2.748 35 R HA 0.288 4.629 4.340 0.001 0.000 0.395 35 R C -0.823 175.551 176.300 0.123 0.000 1.128 35 R CA -0.514 55.603 56.100 0.029 0.000 1.042 35 R CB -0.151 30.122 30.300 -0.044 0.000 1.392 35 R HN 0.381 nan 8.270 nan 0.000 0.582 36 F N 1.520 121.471 119.950 0.000 0.000 2.450 36 F HA -0.059 4.468 4.527 0.001 0.000 0.339 36 F C 1.500 177.346 175.800 0.077 0.000 1.146 36 F CA -0.856 57.170 58.000 0.043 0.000 1.267 36 F CB 0.530 39.545 39.000 0.025 0.000 1.178 36 F HN 0.190 nan 8.300 nan 0.000 0.585 37 Y N 0.705 120.560 120.300 -0.742 0.000 2.333 37 Y HA -0.054 4.497 4.550 0.001 0.000 0.290 37 Y C 1.665 177.396 175.900 -0.283 0.000 1.144 37 Y CA 1.409 59.188 58.100 -0.535 0.000 1.228 37 Y CB -2.127 35.829 38.460 -0.840 0.000 0.985 37 Y HN 0.482 nan 8.280 nan 0.000 0.542 38 T N -2.136 112.002 114.554 -0.693 0.000 3.105 38 T HA 0.229 4.580 4.350 0.001 0.000 0.253 38 T C 0.592 175.227 174.700 -0.108 0.000 1.047 38 T CA 0.127 61.949 62.100 -0.464 0.000 0.944 38 T CB -0.846 67.669 68.868 -0.588 0.000 1.016 38 T HN 0.491 nan 8.240 nan 0.000 0.544 39 T N -1.443 113.115 114.554 0.006 0.000 2.944 39 T HA 0.391 4.742 4.350 0.001 0.000 0.284 39 T C 1.311 176.028 174.700 0.028 0.000 1.010 39 T CA -0.380 61.751 62.100 0.052 0.000 1.025 39 T CB 1.401 70.336 68.868 0.112 0.000 1.079 39 T HN -0.038 nan 8.240 nan 0.000 0.516 40 T N 1.658 116.233 114.554 0.034 0.000 2.720 40 T HA -0.152 4.199 4.350 0.001 0.000 0.268 40 T C 2.306 177.031 174.700 0.042 0.000 1.037 40 T CA 2.011 64.132 62.100 0.036 0.000 1.144 40 T CB -0.703 68.191 68.868 0.043 0.000 0.864 40 T HN 0.873 nan 8.240 nan 0.000 0.444 41 S N 1.315 117.051 115.700 0.061 0.000 2.402 41 S HA 0.029 4.499 4.470 0.001 0.000 0.229 41 S C 2.420 176.961 174.600 -0.099 0.000 1.021 41 S CA 0.965 59.209 58.200 0.073 0.000 0.974 41 S CB -1.055 62.249 63.200 0.172 0.000 0.800 41 S HN 0.532 nan 8.310 nan 0.000 0.484 42 G N 1.531 110.308 108.800 -0.039 0.000 2.422 42 G HA2 0.069 4.030 3.960 0.001 0.000 0.218 42 G HA3 0.069 4.030 3.960 0.001 0.000 0.218 42 G C 1.589 176.433 174.900 -0.093 0.000 1.146 42 G CA 0.760 45.816 45.100 -0.072 0.000 0.769 42 G HN 0.742 nan 8.290 nan 0.000 0.547 43 A N 0.322 123.114 122.820 -0.046 0.000 1.897 43 A HA 0.020 4.341 4.320 0.001 0.000 0.215 43 A C 2.306 179.858 177.584 -0.052 0.000 1.181 43 A CA 1.673 53.696 52.037 -0.023 0.000 0.620 43 A CB -0.343 18.662 19.000 0.008 0.000 0.821 43 A HN 0.417 nan 8.150 nan 0.000 0.443 44 Q N -0.420 119.344 119.800 -0.059 0.000 2.170 44 Q HA -0.099 4.242 4.340 0.001 0.000 0.203 44 Q C 2.359 178.253 176.000 -0.178 0.000 0.976 44 Q CA 1.253 57.050 55.803 -0.010 0.000 0.858 44 Q CB -0.412 28.419 28.738 0.155 0.000 0.907 44 Q HN 0.687 nan 8.270 nan 0.000 0.433 45 A N 0.514 122.968 122.820 -0.610 0.000 1.908 45 A HA -0.255 4.066 4.320 0.001 0.000 0.218 45 A C 2.186 179.644 177.584 -0.211 0.000 1.181 45 A CA 1.869 53.418 52.037 -0.813 0.000 0.627 45 A CB -0.897 17.614 19.000 -0.814 0.000 0.818 45 A HN 0.344 nan 8.150 nan 0.000 0.445 46 S N -0.282 115.332 115.700 -0.144 0.000 2.359 46 S HA -0.213 4.258 4.470 0.001 0.000 0.224 46 S C 1.707 176.281 174.600 -0.044 0.000 1.035 46 S CA 1.823 59.978 58.200 -0.076 0.000 1.018 46 S CB -0.580 62.600 63.200 -0.032 0.000 0.876 46 S HN 0.558 nan 8.310 nan 0.000 0.448 47 D N -0.071 120.330 120.400 0.002 0.000 2.123 47 D HA -0.119 4.522 4.640 0.001 0.000 0.196 47 D C 1.342 177.683 176.300 0.068 0.000 0.992 47 D CA 1.091 55.110 54.000 0.032 0.000 0.833 47 D CB -0.524 40.315 40.800 0.065 0.000 0.954 47 D HN 0.682 nan 8.370 nan 0.000 0.455 48 W N 1.257 122.535 121.300 -0.036 0.000 2.358 48 W HA -0.093 4.567 4.660 0.001 0.000 0.303 48 W C 2.108 178.585 176.519 -0.069 0.000 1.208 48 W CA 1.108 58.468 57.345 0.026 0.000 1.274 48 W CB -0.322 29.256 29.460 0.196 0.000 1.138 48 W HN -0.117 nan 8.180 nan 0.000 0.515 49 I N 0.560 121.162 120.570 0.053 0.000 2.252 49 I HA -0.288 3.883 4.170 0.001 0.000 0.245 49 I C 2.622 178.406 176.117 -0.554 0.000 1.102 49 I CA 1.407 62.499 61.300 -0.347 0.000 1.385 49 I CB -1.048 36.697 38.000 -0.425 0.000 1.064 49 I HN 0.076 nan 8.210 nan 0.000 0.414 50 A N -0.207 122.414 122.820 -0.332 0.000 1.908 50 A HA -0.257 4.064 4.320 0.001 0.000 0.218 50 A C 2.494 179.999 177.584 -0.133 0.000 1.181 50 A CA 2.289 54.208 52.037 -0.197 0.000 0.627 50 A CB -0.815 18.129 19.000 -0.094 0.000 0.818 50 A HN 0.413 nan 8.150 nan 0.000 0.445 51 S N -0.784 114.808 115.700 -0.181 0.000 2.368 51 S HA -0.158 4.313 4.470 0.001 0.000 0.224 51 S C 1.939 176.406 174.600 -0.220 0.000 1.029 51 S CA 1.447 59.542 58.200 -0.174 0.000 0.988 51 S CB -0.375 62.714 63.200 -0.184 0.000 0.838 51 S HN 0.563 nan 8.310 nan 0.000 0.462 52 E N 0.256 120.221 120.200 -0.392 0.000 2.051 52 E HA -0.133 4.218 4.350 0.001 0.000 0.192 52 E C 1.784 178.404 176.600 0.034 0.000 0.991 52 E CA 1.111 57.322 56.400 -0.314 0.000 0.799 52 E CB -0.394 28.991 29.700 -0.525 0.000 0.748 52 E HN 0.694 nan 8.360 nan 0.000 0.449 53 W N 1.395 122.583 121.300 -0.188 0.000 2.388 53 W HA -0.093 4.568 4.660 0.001 0.000 0.294 53 W C 2.476 178.926 176.519 -0.114 0.000 1.212 53 W CA 0.558 57.819 57.345 -0.139 0.000 1.271 53 W CB -1.124 28.277 29.460 -0.098 0.000 1.126 53 W HN 0.197 nan 8.180 nan 0.000 0.535 54 Q N 0.845 120.721 119.800 0.127 0.000 2.096 54 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 54 Q C 2.224 178.230 176.000 0.010 0.000 0.982 54 Q CA 2.768 58.603 55.803 0.054 0.000 0.850 54 Q CB -0.766 27.987 28.738 0.024 0.000 0.901 54 Q HN 0.095 nan 8.270 nan 0.000 0.422 55 A N 0.239 123.050 122.820 -0.015 0.000 1.858 55 A HA -0.129 4.192 4.320 0.001 0.000 0.216 55 A C 2.174 179.735 177.584 -0.038 0.000 1.190 55 A CA 1.495 53.512 52.037 -0.034 0.000 0.617 55 A CB -0.948 18.019 19.000 -0.055 0.000 0.827 55 A HN 0.462 nan 8.150 nan 0.000 0.443 56 L N 0.418 121.615 121.223 -0.043 0.000 2.081 56 L HA -0.209 4.132 4.340 0.001 0.000 0.212 56 L C 2.436 179.252 176.870 -0.090 0.000 1.080 56 L CA 1.785 56.579 54.840 -0.077 0.000 0.754 56 L CB -0.396 41.597 42.059 -0.110 0.000 0.893 56 L HN 0.614 nan 8.230 nan 0.000 0.433 57 S N -1.622 114.033 115.700 -0.075 0.000 2.568 57 S HA 0.303 4.774 4.470 0.001 0.000 0.232 57 S C 1.690 176.268 174.600 -0.037 0.000 0.975 57 S CA 0.113 58.269 58.200 -0.074 0.000 0.949 57 S CB 0.576 63.723 63.200 -0.088 0.000 0.829 57 S HN 0.242 nan 8.310 nan 0.000 0.479 58 A N 2.608 125.411 122.820 -0.029 0.000 1.933 58 A HA -0.022 4.299 4.320 0.001 0.000 0.218 58 A C 2.238 179.813 177.584 -0.017 0.000 1.175 58 A CA 1.668 53.696 52.037 -0.016 0.000 0.628 58 A CB -0.875 18.115 19.000 -0.016 0.000 0.814 58 A HN 0.876 nan 8.150 nan 0.000 0.444 59 S N -1.501 114.183 115.700 -0.025 0.000 2.597 59 S HA 0.394 4.865 4.470 0.001 0.000 0.224 59 S C 0.111 174.697 174.600 -0.024 0.000 0.955 59 S CA -0.338 57.849 58.200 -0.023 0.000 0.933 59 S CB -0.412 62.773 63.200 -0.025 0.000 0.788 59 S HN 0.357 nan 8.310 nan 0.000 0.488 60 L N 3.075 124.282 121.223 -0.026 0.000 2.260 60 L HA 0.558 4.899 4.340 0.001 0.000 0.289 60 L C -2.876 173.986 176.870 -0.014 0.000 1.057 60 L CA -2.044 52.782 54.840 -0.024 0.000 0.811 60 L CB 0.432 42.472 42.059 -0.031 0.000 1.184 60 L HN -0.114 nan 8.230 nan 0.000 0.429 61 P HA 0.138 nan 4.420 nan 0.000 0.266 61 P C -0.554 176.737 177.300 -0.016 0.000 1.195 61 P CA 0.296 63.386 63.100 -0.016 0.000 0.768 61 P CB 0.326 32.012 31.700 -0.023 0.000 0.838 62 N N -1.489 117.206 118.700 -0.008 0.000 2.829 62 N HA -0.163 4.578 4.740 0.001 0.000 0.250 62 N C -0.402 175.121 175.510 0.021 0.000 1.090 62 N CA 1.284 54.331 53.050 -0.004 0.000 0.781 62 N CB -1.664 36.803 38.487 -0.034 0.000 1.124 62 N HN 0.573 nan 8.380 nan 0.000 0.559 63 A N 0.179 123.019 122.820 0.033 0.000 2.350 63 A HA 0.828 5.149 4.320 0.001 0.000 0.324 63 A C 0.364 177.992 177.584 0.073 0.000 1.118 63 A CA 0.259 52.334 52.037 0.063 0.000 0.783 63 A CB 1.642 20.667 19.000 0.042 0.000 1.236 63 A HN 0.521 nan 8.150 nan 0.000 0.457 64 S N 0.015 115.782 115.700 0.111 0.000 2.579 64 S HA 0.758 5.229 4.470 0.001 0.000 0.272 64 S C -1.284 173.406 174.600 0.149 0.000 1.141 64 S CA -0.647 57.619 58.200 0.109 0.000 0.843 64 S CB 1.387 64.645 63.200 0.097 0.000 1.122 64 S HN 1.069 nan 8.310 nan 0.000 0.468 65 V N 1.716 121.711 119.914 0.135 0.000 2.540 65 V HA 0.655 4.776 4.120 0.001 0.000 0.302 65 V C -0.479 175.692 176.094 0.129 0.000 1.035 65 V CA -0.519 61.883 62.300 0.171 0.000 0.873 65 V CB 1.570 33.496 31.823 0.172 0.000 0.992 65 V HN 0.957 nan 8.190 nan 0.000 0.428 66 K N 3.261 123.746 120.400 0.141 0.000 2.480 66 K HA 0.677 4.998 4.320 0.001 0.000 0.258 66 K C -1.344 175.302 176.600 0.078 0.000 0.990 66 K CA -0.973 55.370 56.287 0.094 0.000 0.857 66 K CB 2.949 35.507 32.500 0.096 0.000 1.384 66 K HN 0.581 nan 8.250 nan 0.000 0.446 67 Q N 1.237 121.060 119.800 0.039 0.000 2.330 67 Q HA 0.386 4.727 4.340 0.001 0.000 0.269 67 Q C -1.178 174.813 176.000 -0.015 0.000 1.022 67 Q CA -0.829 54.983 55.803 0.016 0.000 0.796 67 Q CB 2.429 31.166 28.738 -0.001 0.000 1.271 67 Q HN 0.239 nan 8.270 nan 0.000 0.450 68 V N 2.176 122.067 119.914 -0.038 0.000 2.407 68 V HA 0.286 4.407 4.120 0.001 0.000 0.278 68 V C 0.058 175.943 176.094 -0.349 0.000 1.037 68 V CA -0.463 61.746 62.300 -0.151 0.000 0.900 68 V CB 1.548 33.294 31.823 -0.129 0.000 0.983 68 V HN 0.740 nan 8.190 nan 0.000 0.459 69 S N 4.105 119.612 115.700 -0.321 0.000 2.601 69 S HA 0.486 4.957 4.470 0.001 0.000 0.271 69 S C -0.390 173.856 174.600 -0.590 0.000 1.305 69 S CA -0.449 57.541 58.200 -0.349 0.000 1.022 69 S CB 0.279 63.365 63.200 -0.190 0.000 0.940 69 S HN 0.758 nan 8.310 nan 0.000 0.525 70 H N 0.220 119.138 119.070 -0.253 0.000 2.768 70 H HA 0.340 4.896 4.556 0.001 0.000 0.371 70 H C -0.572 174.469 175.328 -0.479 0.000 1.151 70 H CA -0.607 55.218 56.048 -0.373 0.000 1.165 70 H CB 1.520 30.937 29.762 -0.574 0.000 1.722 70 H HN 0.456 nan 8.280 nan 0.000 0.543 71 S N 0.381 115.970 115.700 -0.184 0.000 2.531 71 S HA 0.317 4.788 4.470 0.001 0.000 0.279 71 S C 1.294 175.799 174.600 -0.159 0.000 1.305 71 S CA 0.674 58.787 58.200 -0.145 0.000 1.058 71 S CB 0.752 63.925 63.200 -0.045 0.000 0.899 71 S HN 0.979 nan 8.310 nan 0.000 0.493 72 G N 1.716 110.461 108.800 -0.092 0.000 2.195 72 G HA2 -0.215 3.745 3.960 0.001 0.000 0.246 72 G HA3 -0.215 3.745 3.960 0.001 0.000 0.246 72 G C -0.262 174.712 174.900 0.124 0.000 0.984 72 G CA 0.456 45.584 45.100 0.046 0.000 0.633 72 G HN 1.049 nan 8.290 nan 0.000 0.525 73 Y N -2.978 117.322 120.300 -0.000 0.000 2.638 73 Y HA 0.756 5.307 4.550 0.001 0.000 0.335 73 Y C 0.222 176.107 175.900 -0.025 0.000 1.155 73 Y CA -1.051 57.000 58.100 -0.081 0.000 1.046 73 Y CB 0.194 38.566 38.460 -0.148 0.000 1.303 73 Y HN -0.179 nan 8.280 nan 0.000 0.460 74 N N -0.109 118.659 118.700 0.113 0.000 2.392 74 N HA -0.014 4.727 4.740 0.001 0.000 0.177 74 N C -0.263 175.311 175.510 0.107 0.000 1.066 74 N CA 0.280 53.359 53.050 0.048 0.000 0.895 74 N CB 0.306 38.803 38.487 0.018 0.000 0.988 74 N HN 0.786 nan 8.380 nan 0.000 0.457 75 Q N 1.457 121.412 119.800 0.258 0.000 2.313 75 Q HA 0.104 4.445 4.340 0.001 0.000 0.266 75 Q C -0.819 175.362 176.000 0.302 0.000 0.989 75 Q CA 0.207 56.150 55.803 0.234 0.000 0.890 75 Q CB 0.539 29.413 28.738 0.226 0.000 1.200 75 Q HN -0.014 nan 8.270 nan 0.000 0.396 76 K N 1.860 122.368 120.400 0.180 0.000 2.156 76 K HA 0.373 4.694 4.320 0.001 0.000 0.254 76 K C -0.695 176.025 176.600 0.200 0.000 0.950 76 K CA -0.630 55.760 56.287 0.171 0.000 0.849 76 K CB 1.819 34.342 32.500 0.038 0.000 1.100 76 K HN 0.485 nan 8.250 nan 0.000 0.434 77 S N 1.047 116.926 115.700 0.298 0.000 2.580 77 S HA 0.229 4.700 4.470 0.001 0.000 0.274 77 S C -0.210 174.453 174.600 0.104 0.000 1.329 77 S CA -0.855 57.496 58.200 0.253 0.000 1.036 77 S CB 0.837 64.293 63.200 0.427 0.000 0.919 77 S HN 0.259 nan 8.310 nan 0.000 0.515 78 V N 3.121 123.050 119.914 0.024 0.000 2.483 78 V HA 0.550 4.671 4.120 0.001 0.000 0.295 78 V C -0.398 175.793 176.094 0.162 0.000 1.035 78 V CA -0.582 61.716 62.300 -0.003 0.000 0.896 78 V CB 1.543 33.199 31.823 -0.278 0.000 0.986 78 V HN 0.639 nan 8.190 nan 0.000 0.447 79 V N 5.480 125.545 119.914 0.252 0.000 2.577 79 V HA 0.484 4.605 4.120 0.001 0.000 0.303 79 V C -0.313 176.024 176.094 0.405 0.000 1.042 79 V CA -0.421 62.089 62.300 0.351 0.000 0.872 79 V CB 1.786 33.766 31.823 0.262 0.000 0.998 79 V HN 0.931 nan 8.190 nan 0.000 0.423 80 M N 5.101 125.003 119.600 0.503 0.000 2.268 80 M HA 0.698 5.179 4.480 0.001 0.000 0.344 80 M C -0.167 176.402 176.300 0.448 0.000 1.106 80 M CA -0.043 55.498 55.300 0.402 0.000 1.010 80 M CB 1.794 34.539 32.600 0.241 0.000 1.649 80 M HN 0.864 nan 8.290 nan 0.000 0.443 81 T N 2.752 117.527 114.554 0.369 0.000 2.908 81 T HA 0.734 5.085 4.350 0.001 0.000 0.290 81 T C -0.537 174.337 174.700 0.289 0.000 1.034 81 T CA -0.810 61.531 62.100 0.402 0.000 1.010 81 T CB 1.412 70.562 68.868 0.470 0.000 1.068 81 T HN 0.653 nan 8.240 nan 0.000 0.481 82 I N 1.806 122.516 120.570 0.233 0.000 2.436 82 I HA 0.317 4.488 4.170 0.001 0.000 0.289 82 I C 0.172 176.252 176.117 -0.063 0.000 1.010 82 I CA -0.866 60.491 61.300 0.095 0.000 1.098 82 I CB 2.229 40.297 38.000 0.113 0.000 1.266 82 I HN 0.656 nan 8.210 nan 0.000 0.434 83 T N 4.499 119.005 114.554 -0.080 0.000 2.851 83 T HA 0.278 4.629 4.350 0.001 0.000 0.298 83 T C 0.611 175.173 174.700 -0.229 0.000 0.977 83 T CA -0.362 61.630 62.100 -0.179 0.000 1.126 83 T CB 1.038 69.852 68.868 -0.090 0.000 0.916 83 T HN 0.781 nan 8.240 nan 0.000 0.529 84 G N 1.199 109.806 108.800 -0.322 0.000 2.483 84 G HA2 0.301 4.262 3.960 0.001 0.000 0.248 84 G HA3 0.301 4.262 3.960 0.001 0.000 0.248 84 G C 1.090 175.865 174.900 -0.208 0.000 1.248 84 G CA -0.392 44.535 45.100 -0.289 0.000 0.838 84 G HN 0.772 nan 8.290 nan 0.000 0.566 85 S N 0.131 115.719 115.700 -0.187 0.000 2.496 85 S HA 0.044 4.515 4.470 0.001 0.000 0.224 85 S C 1.239 175.770 174.600 -0.115 0.000 0.996 85 S CA 1.083 59.200 58.200 -0.138 0.000 0.927 85 S CB 0.142 63.262 63.200 -0.133 0.000 0.774 85 S HN 0.706 nan 8.310 nan 0.000 0.524 86 E N 0.323 120.447 120.200 -0.127 0.000 2.571 86 E HA 0.373 4.724 4.350 0.001 0.000 0.204 86 E C 0.259 176.797 176.600 -0.104 0.000 0.851 86 E CA 0.488 56.828 56.400 -0.100 0.000 1.358 86 E CB 0.828 30.474 29.700 -0.091 0.000 1.327 86 E HN 0.423 nan 8.360 nan 0.000 0.665 87 A N 2.504 125.242 122.820 -0.135 0.000 3.204 87 A HA 0.283 4.604 4.320 0.001 0.000 0.327 87 A C -2.100 175.358 177.584 -0.210 0.000 0.998 87 A CA -1.062 50.892 52.037 -0.138 0.000 0.891 87 A CB 0.218 19.145 19.000 -0.123 0.000 1.061 87 A HN -0.056 nan 8.150 nan 0.000 0.478 88 P HA -0.144 nan 4.420 nan 0.000 0.225 88 P C 0.326 177.412 177.300 -0.357 0.000 1.148 88 P CA 1.291 64.207 63.100 -0.308 0.000 0.779 88 P CB 0.146 31.731 31.700 -0.191 0.000 0.780 89 D N -0.909 119.386 120.400 -0.176 0.000 2.328 89 D HA -0.007 4.634 4.640 0.001 0.000 0.221 89 D C 0.129 176.422 176.300 -0.012 0.000 1.072 89 D CA 0.033 54.017 54.000 -0.027 0.000 0.850 89 D CB -0.391 40.436 40.800 0.046 0.000 0.922 89 D HN 0.201 nan 8.370 nan 0.000 0.516 90 E N -0.095 119.992 120.200 -0.189 0.000 2.151 90 E HA 0.360 4.711 4.350 0.001 0.000 0.275 90 E C -1.127 175.299 176.600 -0.290 0.000 0.936 90 E CA -0.698 55.632 56.400 -0.116 0.000 0.777 90 E CB 1.022 30.652 29.700 -0.117 0.000 1.108 90 E HN 0.125 nan 8.360 nan 0.000 0.401 91 W N 3.529 124.781 121.300 -0.081 0.000 2.632 91 W HA 0.391 5.052 4.660 0.001 0.000 0.328 91 W C -0.637 175.787 176.519 -0.159 0.000 1.044 91 W CA -0.608 56.682 57.345 -0.093 0.000 1.225 91 W CB 1.042 30.486 29.460 -0.027 0.000 1.396 91 W HN 0.276 nan 8.180 nan 0.000 0.499 92 I N 4.353 124.928 120.570 0.008 0.000 2.354 92 I HA 0.375 4.546 4.170 0.001 0.000 0.292 92 I C -0.295 175.780 176.117 -0.071 0.000 0.989 92 I CA -1.219 60.017 61.300 -0.106 0.000 1.188 92 I CB 0.877 38.718 38.000 -0.264 0.000 1.342 92 I HN 0.026 nan 8.210 nan 0.000 0.457 93 V N 7.490 127.347 119.914 -0.095 0.000 2.581 93 V HA 0.567 4.688 4.120 0.001 0.000 0.303 93 V C -0.166 175.938 176.094 0.017 0.000 1.041 93 V CA -0.714 61.486 62.300 -0.166 0.000 0.907 93 V CB 2.836 34.324 31.823 -0.558 0.000 0.994 93 V HN 0.614 nan 8.190 nan 0.000 0.442 94 I N 2.537 123.111 120.570 0.007 0.000 2.619 94 I HA 0.889 5.060 4.170 0.001 0.000 0.292 94 I C -0.144 176.062 176.117 0.147 0.000 1.100 94 I CA 0.003 61.387 61.300 0.139 0.000 1.043 94 I CB 2.121 40.256 38.000 0.224 0.000 1.239 94 I HN 0.792 nan 8.210 nan 0.000 0.420 95 G N 3.683 112.609 108.800 0.211 0.000 2.623 95 G HA2 0.719 4.680 3.960 0.001 0.000 0.290 95 G HA3 0.719 4.680 3.960 0.001 0.000 0.290 95 G C -1.490 173.580 174.900 0.283 0.000 1.437 95 G CA -0.234 44.985 45.100 0.199 0.000 0.798 95 G HN 0.946 nan 8.290 nan 0.000 0.488 96 G N -1.558 107.380 108.800 0.230 0.000 2.788 96 G HA2 0.711 4.672 3.960 0.001 0.000 0.293 96 G HA3 0.711 4.672 3.960 0.001 0.000 0.293 96 G C -1.306 173.797 174.900 0.338 0.000 1.392 96 G CA -0.480 44.799 45.100 0.298 0.000 0.810 96 G HN 1.349 nan 8.290 nan 0.000 0.508 97 H N -1.508 117.728 119.070 0.278 0.000 2.499 97 H HA 0.586 5.143 4.556 0.002 0.000 0.340 97 H C 0.716 176.121 175.328 0.127 0.000 1.148 97 H CA -0.959 55.235 56.048 0.244 0.000 1.215 97 H CB 1.676 31.570 29.762 0.221 0.000 1.529 97 H HN 0.470 nan 8.280 nan 0.000 0.510 98 L N -1.227 120.101 121.223 0.174 0.000 2.585 98 L HA 0.233 4.574 4.340 0.001 0.000 0.226 98 L C 0.047 176.965 176.870 0.079 0.000 1.113 98 L CA -0.212 54.660 54.840 0.054 0.000 0.876 98 L CB -0.704 41.353 42.059 -0.003 0.000 1.072 98 L HN 0.694 nan 8.230 nan 0.000 0.468 99 D N 0.574 121.102 120.400 0.213 0.000 2.348 99 D HA 0.485 5.126 4.640 0.001 0.000 0.249 99 D C 0.034 176.471 176.300 0.228 0.000 1.110 99 D CA 0.082 54.179 54.000 0.161 0.000 0.967 99 D CB 1.448 42.286 40.800 0.063 0.000 1.139 99 D HN 0.285 nan 8.370 nan 0.000 0.466 100 S N -1.245 114.564 115.700 0.182 0.000 2.627 100 S HA 0.715 5.186 4.470 0.001 0.000 0.283 100 S C -0.622 174.104 174.600 0.209 0.000 1.127 100 S CA -0.793 57.519 58.200 0.187 0.000 0.863 100 S CB 2.066 65.342 63.200 0.127 0.000 1.121 100 S HN 0.713 nan 8.310 nan 0.000 0.479 101 T N 0.037 114.655 114.554 0.107 0.000 2.853 101 T HA 0.537 4.888 4.350 0.001 0.000 0.311 101 T C -0.439 174.196 174.700 -0.109 0.000 1.307 101 T CA -0.623 61.472 62.100 -0.008 0.000 1.019 101 T CB 1.129 69.966 68.868 -0.052 0.000 1.264 101 T HN 1.031 nan 8.240 nan 0.000 0.497 102 I N 0.617 121.049 120.570 -0.231 0.000 3.936 102 I HA 0.711 4.882 4.170 0.001 0.000 0.330 102 I C 0.738 176.734 176.117 -0.201 0.000 1.509 102 I CA -0.295 60.901 61.300 -0.173 0.000 1.126 102 I CB -0.201 37.699 38.000 -0.168 0.000 1.115 102 I HN 0.932 nan 8.210 nan 0.000 0.424 103 G N 2.053 110.708 108.800 -0.242 0.000 2.352 103 G HA2 -0.222 3.739 3.960 0.001 0.000 0.324 103 G HA3 -0.222 3.739 3.960 0.001 0.000 0.324 103 G C 0.410 175.241 174.900 -0.116 0.000 1.249 103 G CA -0.038 44.999 45.100 -0.105 0.000 1.053 103 G HN 0.439 nan 8.290 nan 0.000 0.492 104 S N -0.256 115.473 115.700 0.048 0.000 2.442 104 S HA -0.158 4.313 4.470 0.001 0.000 0.236 104 S C 1.725 176.347 174.600 0.037 0.000 1.007 104 S CA 2.137 60.368 58.200 0.052 0.000 0.965 104 S CB -0.545 62.697 63.200 0.071 0.000 0.773 104 S HN 1.543 nan 8.310 nan 0.000 0.504 105 H N 0.377 119.387 119.070 -0.100 0.000 2.539 105 H HA 0.247 4.804 4.556 0.001 0.000 0.267 105 H C -0.212 174.995 175.328 -0.202 0.000 0.982 105 H CA 0.302 56.283 56.048 -0.112 0.000 1.146 105 H CB -1.410 28.305 29.762 -0.079 0.000 1.382 105 H HN 0.187 nan 8.280 nan 0.000 0.577 106 T N 3.712 117.873 114.554 -0.654 0.000 2.928 106 T HA 0.135 4.486 4.350 0.001 0.000 0.305 106 T C 0.655 174.953 174.700 -0.669 0.000 1.035 106 T CA 0.229 61.827 62.100 -0.836 0.000 1.145 106 T CB 0.494 68.574 68.868 -1.313 0.000 0.963 106 T HN 0.738 nan 8.240 nan 0.000 0.545 107 N N 0.886 119.344 118.700 -0.404 0.000 3.278 107 N HA 0.260 5.000 4.740 0.001 0.000 0.307 107 N C 0.697 176.150 175.510 -0.095 0.000 1.551 107 N CA -0.921 52.019 53.050 -0.183 0.000 0.794 107 N CB 0.422 38.855 38.487 -0.089 0.000 1.770 107 N HN 0.350 nan 8.380 nan 0.000 0.612 108 E N -0.756 119.431 120.200 -0.022 0.000 2.130 108 E HA -0.225 4.126 4.350 0.001 0.000 0.196 108 E C 0.900 177.497 176.600 -0.005 0.000 0.998 108 E CA 2.019 58.423 56.400 0.006 0.000 0.806 108 E CB -0.025 29.683 29.700 0.013 0.000 0.738 108 E HN 0.602 nan 8.360 nan 0.000 0.459 109 Q N -0.299 119.487 119.800 -0.023 0.000 2.392 109 Q HA 0.260 4.601 4.340 0.001 0.000 0.203 109 Q C -0.054 175.926 176.000 -0.033 0.000 0.917 109 Q CA 0.076 55.869 55.803 -0.018 0.000 0.939 109 Q CB 0.762 29.493 28.738 -0.012 0.000 1.063 109 Q HN -0.005 nan 8.270 nan 0.000 0.516 110 S N 0.110 115.767 115.700 -0.071 0.000 2.560 110 S HA 0.119 4.590 4.470 0.001 0.000 0.284 110 S C -0.096 174.467 174.600 -0.061 0.000 1.327 110 S CA -0.334 57.808 58.200 -0.098 0.000 1.055 110 S CB 0.844 63.915 63.200 -0.215 0.000 0.868 110 S HN 0.029 nan 8.310 nan 0.000 0.506 111 V N 2.996 122.883 119.914 -0.044 0.000 2.320 111 V HA 0.517 4.638 4.120 0.001 0.000 0.265 111 V C 0.330 176.412 176.094 -0.021 0.000 1.048 111 V CA -0.355 61.933 62.300 -0.020 0.000 0.865 111 V CB 0.329 32.147 31.823 -0.009 0.000 1.043 111 V HN 0.943 nan 8.190 nan 0.000 0.474 112 A N 7.688 130.503 122.820 -0.007 0.000 3.030 112 A HA 0.607 4.928 4.320 0.001 0.000 0.335 112 A C -1.431 176.175 177.584 0.036 0.000 1.089 112 A CA -1.115 50.925 52.037 0.006 0.000 0.807 112 A CB 0.785 19.780 19.000 -0.010 0.000 1.099 112 A HN 0.574 nan 8.150 nan 0.000 0.474 113 P HA -0.095 nan 4.420 nan 0.000 0.220 113 P C 1.201 178.525 177.300 0.040 0.000 1.148 113 P CA 1.775 64.894 63.100 0.031 0.000 0.803 113 P CB 0.014 31.723 31.700 0.015 0.000 0.782 114 G N 0.019 108.848 108.800 0.049 0.000 2.341 114 G HA2 -0.249 3.712 3.960 0.001 0.000 0.292 114 G HA3 -0.249 3.712 3.960 0.001 0.000 0.292 114 G C 1.080 175.997 174.900 0.028 0.000 1.021 114 G CA 0.426 45.561 45.100 0.059 0.000 0.905 114 G HN 0.566 nan 8.290 nan 0.000 0.508 115 A N -0.613 122.218 122.820 0.019 0.000 1.872 115 A HA 0.098 4.419 4.320 0.001 0.000 0.214 115 A C 2.102 179.686 177.584 0.001 0.000 1.187 115 A CA 2.199 54.242 52.037 0.010 0.000 0.614 115 A CB -0.243 18.763 19.000 0.011 0.000 0.826 115 A HN 0.485 nan 8.150 nan 0.000 0.442 116 D N -0.205 120.192 120.400 -0.005 0.000 2.110 116 D HA -0.067 4.574 4.640 0.001 0.000 0.202 116 D C -0.085 176.191 176.300 -0.040 0.000 0.975 116 D CA 1.042 55.027 54.000 -0.024 0.000 0.839 116 D CB -0.101 40.678 40.800 -0.034 0.000 0.996 116 D HN 0.286 nan 8.370 nan 0.000 0.464 117 D N -0.066 120.326 120.400 -0.014 0.000 2.473 117 D HA 0.174 4.815 4.640 0.001 0.000 0.226 117 D C -1.121 175.190 176.300 0.018 0.000 1.089 117 D CA -0.302 53.708 54.000 0.017 0.000 0.883 117 D CB 0.573 41.421 40.800 0.080 0.000 1.029 117 D HN -0.155 nan 8.370 nan 0.000 0.517 118 D N 2.240 122.545 120.400 -0.159 0.000 2.819 118 D HA 0.268 4.909 4.640 0.001 0.000 0.326 118 D C 1.290 177.499 176.300 -0.151 0.000 1.408 118 D CA -0.138 53.700 54.000 -0.272 0.000 0.811 118 D CB 0.371 40.723 40.800 -0.746 0.000 1.148 118 D HN 0.307 nan 8.370 nan 0.000 0.457 119 A N -0.238 122.545 122.820 -0.061 0.000 1.978 119 A HA -0.179 4.142 4.320 0.001 0.000 0.220 119 A C 2.242 179.835 177.584 0.016 0.000 1.170 119 A CA 2.129 54.163 52.037 -0.006 0.000 0.636 119 A CB -0.551 18.457 19.000 0.013 0.000 0.810 119 A HN 0.394 nan 8.150 nan 0.000 0.448 120 S N -0.449 115.246 115.700 -0.009 0.000 2.368 120 S HA -0.012 4.459 4.470 0.001 0.000 0.225 120 S C 2.035 176.639 174.600 0.008 0.000 1.030 120 S CA 1.411 59.610 58.200 -0.001 0.000 0.999 120 S CB -1.186 61.990 63.200 -0.040 0.000 0.844 120 S HN 0.674 nan 8.310 nan 0.000 0.459 121 G N 2.023 110.813 108.800 -0.015 0.000 2.408 121 G HA2 -0.019 3.942 3.960 0.001 0.000 0.217 121 G HA3 -0.019 3.942 3.960 0.001 0.000 0.217 121 G C 1.385 176.347 174.900 0.104 0.000 1.150 121 G CA 0.839 45.957 45.100 0.029 0.000 0.776 121 G HN 0.458 nan 8.290 nan 0.000 0.542 122 I N 1.997 122.628 120.570 0.102 0.000 2.226 122 I HA -0.126 4.045 4.170 0.001 0.000 0.245 122 I C 3.233 179.502 176.117 0.253 0.000 1.100 122 I CA 1.140 62.561 61.300 0.202 0.000 1.374 122 I CB -1.336 36.755 38.000 0.151 0.000 1.057 122 I HN 0.256 nan 8.210 nan 0.000 0.413 123 A N 0.896 123.825 122.820 0.182 0.000 1.902 123 A HA -0.126 4.195 4.320 0.001 0.000 0.217 123 A C 2.591 180.267 177.584 0.154 0.000 1.181 123 A CA 2.027 54.173 52.037 0.181 0.000 0.623 123 A CB -0.755 18.325 19.000 0.134 0.000 0.818 123 A HN 0.417 nan 8.150 nan 0.000 0.443 124 A N -0.491 122.408 122.820 0.131 0.000 1.877 124 A HA -0.022 4.299 4.320 0.001 0.000 0.216 124 A C 2.231 179.890 177.584 0.125 0.000 1.186 124 A CA 1.857 53.965 52.037 0.119 0.000 0.620 124 A CB -1.054 18.018 19.000 0.120 0.000 0.822 124 A HN 0.429 nan 8.150 nan 0.000 0.443 125 V N -0.067 119.946 119.914 0.165 0.000 2.332 125 V HA -0.255 3.866 4.120 0.001 0.000 0.248 125 V C 2.734 178.827 176.094 -0.002 0.000 1.055 125 V CA 2.511 64.900 62.300 0.148 0.000 1.038 125 V CB -1.428 30.544 31.823 0.248 0.000 0.651 125 V HN 0.618 nan 8.190 nan 0.000 0.450 126 T N -0.356 114.275 114.554 0.128 0.000 2.720 126 T HA -0.244 4.107 4.350 0.001 0.000 0.268 126 T C 1.936 176.598 174.700 -0.063 0.000 1.037 126 T CA 1.912 64.052 62.100 0.067 0.000 1.144 126 T CB -0.231 68.849 68.868 0.354 0.000 0.864 126 T HN 0.539 nan 8.240 nan 0.000 0.444 127 E N 0.838 121.043 120.200 0.009 0.000 2.152 127 E HA -0.059 4.292 4.350 0.001 0.000 0.192 127 E C 2.069 178.636 176.600 -0.056 0.000 0.983 127 E CA 0.585 56.976 56.400 -0.014 0.000 0.818 127 E CB -0.515 29.202 29.700 0.028 0.000 0.758 127 E HN 0.264 nan 8.360 nan 0.000 0.467 128 V N 0.865 120.757 119.914 -0.037 0.000 2.287 128 V HA -0.281 3.840 4.120 0.001 0.000 0.248 128 V C 2.377 178.377 176.094 -0.157 0.000 1.053 128 V CA 1.978 64.260 62.300 -0.030 0.000 1.027 128 V CB -0.494 31.386 31.823 0.095 0.000 0.646 128 V HN 0.332 nan 8.190 nan 0.000 0.447 129 I N -0.382 119.970 120.570 -0.364 0.000 2.208 129 I HA -0.293 3.878 4.170 0.001 0.000 0.245 129 I C 2.754 178.659 176.117 -0.353 0.000 1.097 129 I CA 1.941 62.885 61.300 -0.595 0.000 1.363 129 I CB -0.483 36.947 38.000 -0.951 0.000 1.051 129 I HN 0.237 nan 8.210 nan 0.000 0.413 130 R N 0.846 121.196 120.500 -0.249 0.000 2.073 130 R HA -0.145 4.195 4.340 0.001 0.000 0.234 130 R C 2.298 178.482 176.300 -0.193 0.000 1.134 130 R CA 1.661 57.652 56.100 -0.183 0.000 0.952 130 R CB -0.164 30.067 30.300 -0.115 0.000 0.850 130 R HN 0.174 nan 8.270 nan 0.000 0.433 131 V N 1.454 121.256 119.914 -0.186 0.000 2.358 131 V HA -0.224 3.897 4.120 0.001 0.000 0.246 131 V C 2.379 178.253 176.094 -0.366 0.000 1.047 131 V CA 1.519 63.674 62.300 -0.243 0.000 1.035 131 V CB -0.362 31.361 31.823 -0.167 0.000 0.658 131 V HN 0.334 nan 8.190 nan 0.000 0.452 132 L N 0.763 121.824 121.223 -0.268 0.000 2.083 132 L HA -0.155 4.185 4.340 0.001 0.000 0.209 132 L C 2.769 179.516 176.870 -0.205 0.000 1.083 132 L CA 1.837 56.533 54.840 -0.240 0.000 0.752 132 L CB -0.753 41.298 42.059 -0.013 0.000 0.899 132 L HN 0.569 nan 8.230 nan 0.000 0.433 133 S N -0.503 115.080 115.700 -0.194 0.000 2.368 133 S HA -0.199 4.272 4.470 0.001 0.000 0.224 133 S C 1.728 176.224 174.600 -0.173 0.000 1.029 133 S CA 1.048 59.155 58.200 -0.155 0.000 0.988 133 S CB -0.408 62.694 63.200 -0.163 0.000 0.838 133 S HN 0.453 nan 8.310 nan 0.000 0.462 134 E N 1.423 121.489 120.200 -0.222 0.000 2.268 134 E HA 0.004 4.355 4.350 0.001 0.000 0.195 134 E C 1.024 177.462 176.600 -0.269 0.000 0.995 134 E CA 0.672 56.943 56.400 -0.214 0.000 0.836 134 E CB -0.203 29.372 29.700 -0.208 0.000 0.763 134 E HN 0.570 nan 8.360 nan 0.000 0.491 135 N N 1.100 119.541 118.700 -0.432 0.000 2.268 135 N HA 0.017 4.757 4.740 0.001 0.000 0.204 135 N C -0.439 174.937 175.510 -0.224 0.000 1.124 135 N CA 0.056 52.790 53.050 -0.526 0.000 0.838 135 N CB 0.414 38.030 38.487 -1.451 0.000 0.994 135 N HN 0.112 nan 8.380 nan 0.000 0.489 136 N N 0.975 119.604 118.700 -0.119 0.000 2.727 136 N HA -0.232 4.509 4.740 0.001 0.000 0.249 136 N C -0.438 175.141 175.510 0.115 0.000 1.048 136 N CA 0.437 53.485 53.050 -0.003 0.000 0.714 136 N CB -1.715 36.773 38.487 0.002 0.000 0.959 136 N HN 0.269 nan 8.380 nan 0.000 0.544 137 F N 1.811 121.739 119.950 -0.037 0.000 2.578 137 F HA 0.136 4.664 4.527 0.002 0.000 0.376 137 F C 0.910 176.756 175.800 0.077 0.000 1.085 137 F CA -0.008 58.064 58.000 0.119 0.000 1.260 137 F CB 0.663 39.762 39.000 0.165 0.000 1.095 137 F HN 0.099 nan 8.300 nan 0.000 0.573 138 Q N 8.802 128.353 119.800 -0.414 0.000 2.454 138 Q HA 0.421 4.762 4.340 0.001 0.000 0.255 138 Q C -2.790 172.721 176.000 -0.815 0.000 1.034 138 Q CA -2.441 53.074 55.803 -0.481 0.000 0.736 138 Q CB 0.904 29.517 28.738 -0.208 0.000 1.210 138 Q HN 0.346 nan 8.270 nan 0.000 0.500 139 P HA 0.130 nan 4.420 nan 0.000 0.274 139 P C -0.306 176.757 177.300 -0.395 0.000 1.231 139 P CA -0.191 62.425 63.100 -0.808 0.000 0.790 139 P CB 1.374 32.746 31.700 -0.546 0.000 0.951 140 K N 0.745 120.986 120.400 -0.265 0.000 2.103 140 K HA 0.000 4.321 4.320 0.001 0.000 0.204 140 K C 1.128 177.600 176.600 -0.214 0.000 1.052 140 K CA 0.938 57.108 56.287 -0.194 0.000 0.945 140 K CB 0.061 32.481 32.500 -0.132 0.000 0.722 140 K HN 0.421 nan 8.250 nan 0.000 0.443 141 R N 0.793 121.154 120.500 -0.232 0.000 2.596 141 R HA 0.244 4.585 4.340 0.001 0.000 0.267 141 R C -0.167 175.894 176.300 -0.398 0.000 1.026 141 R CA -0.423 55.499 56.100 -0.295 0.000 1.087 141 R CB 1.520 31.666 30.300 -0.257 0.000 1.132 141 R HN -0.077 nan 8.270 nan 0.000 0.531 142 S N 1.142 116.459 115.700 -0.637 0.000 2.576 142 S HA 0.293 4.764 4.470 0.001 0.000 0.276 142 S C 0.191 174.446 174.600 -0.576 0.000 1.339 142 S CA -0.188 57.492 58.200 -0.866 0.000 1.039 142 S CB 0.362 62.386 63.200 -1.960 0.000 0.902 142 S HN 0.300 nan 8.310 nan 0.000 0.516 143 I N 1.623 122.006 120.570 -0.312 0.000 2.545 143 I HA 0.589 4.760 4.170 0.001 0.000 0.292 143 I C -0.253 175.883 176.117 0.031 0.000 1.040 143 I CA -0.803 60.392 61.300 -0.175 0.000 1.068 143 I CB 1.891 39.716 38.000 -0.291 0.000 1.251 143 I HN 0.612 nan 8.210 nan 0.000 0.424 144 A N 6.123 128.973 122.820 0.049 0.000 2.318 144 A HA 0.821 5.142 4.320 0.001 0.000 0.317 144 A C -1.236 176.228 177.584 -0.200 0.000 1.159 144 A CA -0.322 51.794 52.037 0.132 0.000 0.799 144 A CB 0.516 19.683 19.000 0.278 0.000 1.194 144 A HN 0.509 nan 8.150 nan 0.000 0.479 145 F N 1.972 121.979 119.950 0.096 0.000 2.411 145 F HA 0.644 5.172 4.527 0.001 0.000 0.352 145 F C 0.367 176.256 175.800 0.149 0.000 1.123 145 F CA -0.251 57.744 58.000 -0.008 0.000 1.044 145 F CB 1.638 40.439 39.000 -0.330 0.000 1.135 145 F HN 0.381 nan 8.300 nan 0.000 0.461 146 M N 2.912 122.670 119.600 0.264 0.000 2.464 146 M HA 0.707 5.188 4.480 0.001 0.000 0.308 146 M C -0.853 175.421 176.300 -0.043 0.000 1.127 146 M CA -0.875 54.480 55.300 0.091 0.000 0.913 146 M CB 2.510 34.967 32.600 -0.238 0.000 1.689 146 M HN 0.626 nan 8.290 nan 0.000 0.445 147 A N 2.905 125.685 122.820 -0.067 0.000 2.431 147 A HA 0.670 4.991 4.320 0.001 0.000 0.318 147 A C -1.550 175.974 177.584 -0.100 0.000 1.330 147 A CA -0.512 51.459 52.037 -0.110 0.000 0.804 147 A CB 0.111 18.986 19.000 -0.208 0.000 1.135 147 A HN 0.716 nan 8.150 nan 0.000 0.483 148 Y N 1.312 121.732 120.300 0.200 0.000 2.346 148 Y HA 0.436 4.987 4.550 0.001 0.000 0.330 148 Y C 1.101 177.070 175.900 0.116 0.000 1.178 148 Y CA 0.159 58.356 58.100 0.161 0.000 1.331 148 Y CB 0.792 39.334 38.460 0.136 0.000 1.253 148 Y HN 0.761 nan 8.280 nan 0.000 0.529 149 A N 2.470 125.441 122.820 0.252 0.000 2.386 149 A HA 0.525 4.846 4.320 0.001 0.000 0.248 149 A C 0.993 178.548 177.584 -0.048 0.000 1.082 149 A CA -0.068 52.048 52.037 0.131 0.000 0.789 149 A CB -0.674 18.477 19.000 0.252 0.000 1.025 149 A HN 1.739 nan 8.150 nan 0.000 0.490 150 A N 0.066 122.776 122.820 -0.184 0.000 2.832 150 A HA -0.181 4.140 4.320 0.001 0.000 0.280 150 A C 1.311 178.624 177.584 -0.450 0.000 1.464 150 A CA 1.286 53.020 52.037 -0.504 0.000 0.804 150 A CB -2.044 16.468 19.000 -0.813 0.000 1.020 150 A HN 1.030 nan 8.150 nan 0.000 0.563 151 E N -0.063 119.933 120.200 -0.340 0.000 2.153 151 E HA -0.196 4.155 4.350 0.001 0.000 0.194 151 E C 1.389 177.717 176.600 -0.452 0.000 0.988 151 E CA 1.424 57.562 56.400 -0.437 0.000 0.811 151 E CB -0.037 29.240 29.700 -0.705 0.000 0.746 151 E HN 0.778 nan 8.360 nan 0.000 0.466 152 E N 0.149 120.088 120.200 -0.436 0.000 2.482 152 E HA -0.056 4.295 4.350 0.001 0.000 0.196 152 E C 1.314 177.721 176.600 -0.322 0.000 1.047 152 E CA 0.560 56.767 56.400 -0.322 0.000 0.869 152 E CB 0.578 30.160 29.700 -0.198 0.000 0.836 152 E HN 0.227 nan 8.360 nan 0.000 0.520 153 V N -3.465 116.161 119.914 -0.481 0.000 2.854 153 V HA 0.652 4.772 4.120 0.001 0.000 0.366 153 V C 0.695 176.551 176.094 -0.397 0.000 1.322 153 V CA -0.063 61.938 62.300 -0.499 0.000 1.243 153 V CB 0.188 31.456 31.823 -0.926 0.000 1.337 153 V HN 0.099 nan 8.190 nan 0.000 0.585 154 G N 1.057 109.676 108.800 -0.302 0.000 2.181 154 G HA2 -0.145 3.816 3.960 0.001 0.000 0.152 154 G HA3 -0.145 3.816 3.960 0.001 0.000 0.152 154 G C 0.144 174.891 174.900 -0.255 0.000 1.026 154 G CA -0.319 44.641 45.100 -0.234 0.000 0.699 154 G HN 1.197 nan 8.290 nan 0.000 0.497 155 L N -2.086 118.959 121.223 -0.297 0.000 3.717 155 L HA -0.292 4.048 4.340 0.001 0.000 0.414 155 L C 2.309 179.005 176.870 -0.291 0.000 1.228 155 L CA 1.248 55.904 54.840 -0.306 0.000 0.918 155 L CB -1.571 40.307 42.059 -0.301 0.000 1.865 155 L HN 0.560 nan 8.230 nan 0.000 0.922 156 R N 0.562 120.882 120.500 -0.300 0.000 2.066 156 R HA -0.072 4.269 4.340 0.001 0.000 0.232 156 R C 2.222 178.380 176.300 -0.237 0.000 1.131 156 R CA 1.581 57.542 56.100 -0.232 0.000 0.955 156 R CB -0.241 29.924 30.300 -0.225 0.000 0.851 156 R HN 0.587 nan 8.270 nan 0.000 0.432 157 G N 1.022 109.643 108.800 -0.298 0.000 2.404 157 G HA2 -0.274 3.686 3.960 0.001 0.000 0.215 157 G HA3 -0.274 3.686 3.960 0.001 0.000 0.215 157 G C 1.609 176.434 174.900 -0.125 0.000 1.174 157 G CA 0.975 45.862 45.100 -0.355 0.000 0.780 157 G HN 0.442 nan 8.290 nan 0.000 0.537 158 S N 0.279 115.804 115.700 -0.291 0.000 2.383 158 S HA -0.128 4.343 4.470 0.001 0.000 0.227 158 S C 2.192 176.500 174.600 -0.487 0.000 1.026 158 S CA 1.513 59.368 58.200 -0.574 0.000 0.981 158 S CB -0.405 62.148 63.200 -1.078 0.000 0.818 158 S HN 0.496 nan 8.310 nan 0.000 0.472 159 Q N 1.156 120.743 119.800 -0.355 0.000 2.061 159 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 159 Q C 1.780 177.661 176.000 -0.199 0.000 0.984 159 Q CA 1.820 57.456 55.803 -0.278 0.000 0.846 159 Q CB -0.284 28.338 28.738 -0.193 0.000 0.902 159 Q HN 0.535 nan 8.270 nan 0.000 0.421 160 D N -0.044 120.295 120.400 -0.101 0.000 2.097 160 D HA -0.133 4.508 4.640 0.001 0.000 0.195 160 D C 1.795 178.092 176.300 -0.005 0.000 0.989 160 D CA 0.802 54.810 54.000 0.013 0.000 0.827 160 D CB -0.064 40.858 40.800 0.202 0.000 0.966 160 D HN 0.109 nan 8.370 nan 0.000 0.456 161 L N 0.718 121.925 121.223 -0.026 0.000 2.017 161 L HA -0.080 4.261 4.340 0.001 0.000 0.208 161 L C 2.432 179.130 176.870 -0.287 0.000 1.073 161 L CA 1.279 56.092 54.840 -0.045 0.000 0.745 161 L CB -1.354 40.747 42.059 0.070 0.000 0.894 161 L HN -0.042 nan 8.230 nan 0.000 0.432 162 A N 0.071 122.463 122.820 -0.713 0.000 1.902 162 A HA -0.209 4.112 4.320 0.001 0.000 0.217 162 A C 1.997 179.457 177.584 -0.205 0.000 1.181 162 A CA 1.730 53.186 52.037 -0.970 0.000 0.623 162 A CB -0.494 17.795 19.000 -1.185 0.000 0.818 162 A HN 0.463 nan 8.150 nan 0.000 0.443 163 N N 0.054 118.664 118.700 -0.151 0.000 2.244 163 N HA -0.165 4.576 4.740 0.001 0.000 0.183 163 N C 1.947 177.487 175.510 0.051 0.000 1.016 163 N CA 1.587 54.621 53.050 -0.026 0.000 0.866 163 N CB -0.505 37.955 38.487 -0.045 0.000 0.980 163 N HN 0.888 nan 8.380 nan 0.000 0.430 164 Q N -0.315 119.528 119.800 0.072 0.000 2.046 164 Q HA -0.151 4.189 4.340 0.001 0.000 0.200 164 Q C 1.399 177.514 176.000 0.192 0.000 0.975 164 Q CA 1.225 57.103 55.803 0.124 0.000 0.836 164 Q CB -0.597 28.227 28.738 0.142 0.000 0.896 164 Q HN 0.214 nan 8.270 nan 0.000 0.428 165 Y N 1.442 121.759 120.300 0.028 0.000 2.165 165 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 165 Y C 2.413 178.403 175.900 0.150 0.000 1.155 165 Y CA 1.513 59.648 58.100 0.057 0.000 1.164 165 Y CB -0.336 38.206 38.460 0.138 0.000 0.978 165 Y HN 0.225 nan 8.280 nan 0.000 0.513 166 K N -0.442 120.180 120.400 0.369 0.000 2.057 166 K HA -0.151 4.170 4.320 0.001 0.000 0.207 166 K C 2.290 178.968 176.600 0.131 0.000 1.049 166 K CA 1.582 58.035 56.287 0.278 0.000 0.931 166 K CB -0.183 32.416 32.500 0.165 0.000 0.714 166 K HN 0.138 nan 8.250 nan 0.000 0.440 167 S N 1.245 116.999 115.700 0.090 0.000 2.370 167 S HA -0.151 4.320 4.470 0.001 0.000 0.226 167 S C 1.408 176.026 174.600 0.030 0.000 1.033 167 S CA 1.601 59.828 58.200 0.045 0.000 1.011 167 S CB -0.226 62.993 63.200 0.033 0.000 0.852 167 S HN 0.421 nan 8.310 nan 0.000 0.457 168 E N 0.136 120.345 120.200 0.016 0.000 2.478 168 E HA 0.133 4.484 4.350 0.001 0.000 0.198 168 E C 1.201 177.794 176.600 -0.012 0.000 1.046 168 E CA 0.259 56.640 56.400 -0.032 0.000 0.870 168 E CB -0.178 29.444 29.700 -0.130 0.000 0.818 168 E HN 0.554 nan 8.360 nan 0.000 0.527 169 G N 2.375 111.200 108.800 0.041 0.000 2.198 169 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 169 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 169 G C -0.085 174.869 174.900 0.090 0.000 1.025 169 G CA 0.139 45.283 45.100 0.073 0.000 0.769 169 G HN 0.152 nan 8.290 nan 0.000 0.507 170 K N 0.168 120.601 120.400 0.056 0.000 2.379 170 K HA 0.146 4.467 4.320 0.001 0.000 0.284 170 K C 0.330 177.054 176.600 0.207 0.000 1.044 170 K CA -0.482 55.808 56.287 0.005 0.000 0.974 170 K CB 0.440 32.655 32.500 -0.475 0.000 0.962 170 K HN 0.187 nan 8.250 nan 0.000 0.474 171 N N 3.518 122.376 118.700 0.264 0.000 2.605 171 N HA 0.018 4.759 4.740 0.001 0.000 0.258 171 N C -1.074 174.580 175.510 0.241 0.000 1.156 171 N CA -0.220 52.993 53.050 0.271 0.000 1.008 171 N CB 0.292 38.897 38.487 0.196 0.000 1.354 171 N HN 0.171 nan 8.380 nan 0.000 0.509 172 V N 4.463 124.433 119.914 0.094 0.000 2.405 172 V HA 0.039 4.160 4.120 0.001 0.000 0.264 172 V C 1.597 177.680 176.094 -0.020 0.000 1.048 172 V CA -0.373 61.854 62.300 -0.122 0.000 0.966 172 V CB 0.881 32.264 31.823 -0.733 0.000 1.015 172 V HN 0.414 nan 8.190 nan 0.000 0.477 173 V N 3.733 123.628 119.914 -0.032 0.000 2.453 173 V HA -0.021 4.100 4.120 0.001 0.000 0.247 173 V C 0.924 176.902 176.094 -0.193 0.000 1.048 173 V CA 1.596 63.848 62.300 -0.079 0.000 1.049 173 V CB -0.225 31.529 31.823 -0.115 0.000 0.672 173 V HN 1.005 nan 8.190 nan 0.000 0.457 174 S N -1.405 114.142 115.700 -0.255 0.000 2.558 174 S HA 0.777 5.248 4.470 0.001 0.000 0.277 174 S C -0.978 173.482 174.600 -0.233 0.000 1.143 174 S CA -0.144 57.790 58.200 -0.443 0.000 0.865 174 S CB 1.908 64.579 63.200 -0.882 0.000 1.102 174 S HN 0.749 nan 8.310 nan 0.000 0.454 175 A N 2.824 125.588 122.820 -0.094 0.000 2.385 175 A HA 0.714 5.035 4.320 0.001 0.000 0.290 175 A C -1.070 176.633 177.584 0.199 0.000 1.094 175 A CA -0.620 51.324 52.037 -0.155 0.000 0.729 175 A CB 1.154 19.733 19.000 -0.701 0.000 1.194 175 A HN 1.011 nan 8.150 nan 0.000 0.442 176 L N 2.344 123.651 121.223 0.141 0.000 2.295 176 L HA 0.653 4.994 4.340 0.001 0.000 0.285 176 L C -0.445 176.501 176.870 0.128 0.000 1.035 176 L CA -0.262 54.614 54.840 0.059 0.000 0.806 176 L CB 1.587 43.460 42.059 -0.310 0.000 1.214 176 L HN 0.943 nan 8.230 nan 0.000 0.426 177 Q N 4.337 124.229 119.800 0.153 0.000 2.337 177 Q HA 0.565 4.906 4.340 0.001 0.000 0.266 177 Q C -1.846 174.250 176.000 0.159 0.000 1.023 177 Q CA -0.332 55.615 55.803 0.239 0.000 0.829 177 Q CB 1.830 30.759 28.738 0.317 0.000 1.306 177 Q HN 0.685 nan 8.270 nan 0.000 0.449 178 L N 3.956 125.291 121.223 0.187 0.000 2.318 178 L HA 0.473 4.814 4.340 0.001 0.000 0.277 178 L C -0.394 176.554 176.870 0.129 0.000 1.008 178 L CA -0.610 54.302 54.840 0.120 0.000 0.846 178 L CB 1.479 43.597 42.059 0.099 0.000 1.220 178 L HN 0.797 nan 8.230 nan 0.000 0.423 179 D N 2.120 122.603 120.400 0.139 0.000 2.350 179 D HA 0.469 5.110 4.640 0.001 0.000 0.272 179 D C 0.515 176.832 176.300 0.028 0.000 1.204 179 D CA -0.114 53.982 54.000 0.159 0.000 1.124 179 D CB 0.618 41.577 40.800 0.265 0.000 1.189 179 D HN 0.527 nan 8.370 nan 0.000 0.556 180 A N -0.780 122.072 122.820 0.053 0.000 2.566 180 A HA 0.285 4.606 4.320 0.001 0.000 0.245 180 A C 0.573 177.895 177.584 -0.438 0.000 1.056 180 A CA 1.127 53.071 52.037 -0.155 0.000 0.757 180 A CB -0.356 18.541 19.000 -0.173 0.000 0.979 180 A HN 0.581 nan 8.150 nan 0.000 0.508 181 T N -1.359 112.922 114.554 -0.456 0.000 3.262 181 T HA 0.239 4.590 4.350 0.001 0.000 0.300 181 T C 0.233 174.673 174.700 -0.432 0.000 0.959 181 T CA 0.119 61.680 62.100 -0.899 0.000 0.936 181 T CB -0.196 68.173 68.868 -0.831 0.000 1.169 181 T HN 0.543 nan 8.240 nan 0.000 0.532 182 N N 0.660 119.304 118.700 -0.093 0.000 2.307 182 N HA 0.245 4.986 4.740 0.001 0.000 0.248 182 N C -1.494 174.130 175.510 0.190 0.000 1.322 182 N CA -0.573 52.547 53.050 0.116 0.000 0.861 182 N CB 0.600 39.120 38.487 0.054 0.000 1.303 182 N HN 0.584 nan 8.380 nan 0.000 0.498 183 Y N 0.537 120.846 120.300 0.016 0.000 2.329 183 Y HA 0.372 4.924 4.550 0.002 0.000 0.328 183 Y C -0.619 175.115 175.900 -0.277 0.000 0.992 183 Y CA -1.009 57.020 58.100 -0.118 0.000 1.151 183 Y CB 0.989 39.391 38.460 -0.097 0.000 1.150 183 Y HN -0.177 nan 8.280 nan 0.000 0.450 184 K N 4.652 124.495 120.400 -0.928 0.000 2.142 184 K HA 0.259 4.580 4.320 0.001 0.000 0.250 184 K C 0.893 177.073 176.600 -0.701 0.000 1.148 184 K CA 0.326 56.044 56.287 -0.949 0.000 1.040 184 K CB -0.117 31.825 32.500 -0.930 0.000 1.569 184 K HN 1.054 nan 8.250 nan 0.000 0.361 185 G N 1.087 109.640 108.800 -0.412 0.000 2.572 185 G HA2 -0.051 3.910 3.960 0.001 0.000 0.216 185 G HA3 -0.051 3.910 3.960 0.001 0.000 0.216 185 G C 0.088 174.943 174.900 -0.076 0.000 1.133 185 G CA 0.104 45.109 45.100 -0.159 0.000 0.791 185 G HN 0.495 nan 8.290 nan 0.000 0.538 186 S N -1.894 113.761 115.700 -0.074 0.000 2.740 186 S HA 0.616 5.087 4.470 0.001 0.000 0.300 186 S C 1.211 175.789 174.600 -0.037 0.000 1.147 186 S CA -0.055 58.135 58.200 -0.018 0.000 0.871 186 S CB 1.596 64.823 63.200 0.045 0.000 1.173 186 S HN 0.202 nan 8.310 nan 0.000 0.510 187 A N 0.084 122.897 122.820 -0.011 0.000 1.930 187 A HA 0.001 4.322 4.320 0.001 0.000 0.217 187 A C 0.808 178.390 177.584 -0.004 0.000 1.175 187 A CA 1.301 53.329 52.037 -0.015 0.000 0.627 187 A CB -0.543 18.454 19.000 -0.006 0.000 0.815 187 A HN 0.709 nan 8.150 nan 0.000 0.443 188 Q N 0.453 120.264 119.800 0.019 0.000 2.394 188 Q HA 0.192 4.533 4.340 0.001 0.000 0.248 188 Q C 0.336 176.374 176.000 0.063 0.000 0.992 188 Q CA 0.274 56.094 55.803 0.029 0.000 0.888 188 Q CB 0.595 29.357 28.738 0.040 0.000 1.257 188 Q HN 0.410 nan 8.270 nan 0.000 0.462 189 D N -0.023 120.411 120.400 0.056 0.000 2.137 189 D HA -0.018 4.622 4.640 0.001 0.000 0.202 189 D C -0.154 176.166 176.300 0.033 0.000 0.970 189 D CA 1.037 55.095 54.000 0.096 0.000 0.837 189 D CB 0.504 41.300 40.800 -0.006 0.000 0.981 189 D HN 0.174 nan 8.370 nan 0.000 0.475 190 V N 1.208 121.070 119.914 -0.087 0.000 2.709 190 V HA 0.317 4.438 4.120 0.001 0.000 0.308 190 V C -0.314 175.650 176.094 -0.217 0.000 1.062 190 V CA -0.760 61.385 62.300 -0.257 0.000 0.901 190 V CB 2.914 34.358 31.823 -0.630 0.000 1.003 190 V HN -0.243 nan 8.190 nan 0.000 0.425 191 V N 4.758 124.567 119.914 -0.174 0.000 2.407 191 V HA 0.498 4.619 4.120 0.001 0.000 0.291 191 V C -0.746 175.215 176.094 -0.221 0.000 1.018 191 V CA -0.495 61.733 62.300 -0.120 0.000 0.842 191 V CB 1.521 33.431 31.823 0.144 0.000 0.996 191 V HN 0.668 nan 8.190 nan 0.000 0.426 192 F N 4.892 124.745 119.950 -0.161 0.000 2.410 192 F HA 0.451 4.979 4.527 0.001 0.000 0.348 192 F C 0.520 176.331 175.800 0.018 0.000 1.106 192 F CA -0.557 57.374 58.000 -0.115 0.000 1.163 192 F CB 0.796 39.650 39.000 -0.243 0.000 1.129 192 F HN 0.203 nan 8.300 nan 0.000 0.516 193 I N 2.917 123.567 120.570 0.134 0.000 2.395 193 I HA 0.077 4.248 4.170 0.001 0.000 0.289 193 I C 1.235 177.398 176.117 0.077 0.000 1.023 193 I CA 0.078 61.397 61.300 0.031 0.000 1.350 193 I CB 1.150 39.042 38.000 -0.180 0.000 1.409 193 I HN 0.729 nan 8.210 nan 0.000 0.507 194 T N -0.017 114.592 114.554 0.092 0.000 3.054 194 T HA 0.105 4.456 4.350 0.001 0.000 0.255 194 T C 0.215 174.932 174.700 0.029 0.000 1.035 194 T CA -0.454 61.705 62.100 0.099 0.000 0.941 194 T CB -0.138 68.810 68.868 0.134 0.000 1.026 194 T HN 0.568 nan 8.240 nan 0.000 0.533 195 D N 0.415 120.820 120.400 0.007 0.000 2.193 195 D HA 0.218 4.859 4.640 0.001 0.000 0.249 195 D C -0.277 176.052 176.300 0.048 0.000 1.034 195 D CA -1.102 52.883 54.000 -0.025 0.000 0.902 195 D CB 0.373 41.177 40.800 0.007 0.000 1.182 195 D HN 0.216 nan 8.370 nan 0.000 0.436 196 Y N -1.355 118.748 120.300 -0.328 0.000 4.177 196 Y HA -0.268 4.283 4.550 0.001 0.000 0.227 196 Y C 0.498 176.190 175.900 -0.347 0.000 1.154 196 Y CA 1.220 58.927 58.100 -0.655 0.000 1.887 196 Y CB -2.138 36.137 38.460 -0.307 0.000 1.594 196 Y HN 0.809 nan 8.280 nan 0.000 0.668 197 T N -4.133 110.371 114.554 -0.084 0.000 2.865 197 T HA 0.445 4.796 4.350 0.001 0.000 0.294 197 T C -1.095 173.735 174.700 0.216 0.000 1.119 197 T CA -0.930 61.274 62.100 0.173 0.000 1.007 197 T CB 2.887 71.828 68.868 0.121 0.000 1.225 197 T HN 0.148 nan 8.240 nan 0.000 0.515 198 D N 0.535 121.104 120.400 0.281 0.000 2.233 198 D HA 0.255 4.896 4.640 0.001 0.000 0.240 198 D C 1.275 177.689 176.300 0.189 0.000 1.074 198 D CA -0.346 53.812 54.000 0.263 0.000 0.838 198 D CB 2.000 43.002 40.800 0.336 0.000 1.124 198 D HN 0.644 nan 8.370 nan 0.000 0.475 199 S N 3.526 119.305 115.700 0.132 0.000 2.428 199 S HA -0.110 4.360 4.470 0.001 0.000 0.230 199 S C 1.331 175.988 174.600 0.095 0.000 1.014 199 S CA 0.368 58.619 58.200 0.085 0.000 0.957 199 S CB 0.046 63.274 63.200 0.046 0.000 0.784 199 S HN 0.463 nan 8.310 nan 0.000 0.499 200 N N 1.111 119.889 118.700 0.131 0.000 2.142 200 N HA -0.001 4.740 4.740 0.001 0.000 0.186 200 N C 1.358 177.010 175.510 0.237 0.000 1.023 200 N CA 1.165 54.300 53.050 0.143 0.000 0.852 200 N CB -0.599 37.959 38.487 0.119 0.000 0.998 200 N HN 0.473 nan 8.380 nan 0.000 0.424 201 F N 2.440 122.439 119.950 0.081 0.000 2.146 201 F HA -0.077 4.451 4.527 0.001 0.000 0.298 201 F C 2.197 178.060 175.800 0.105 0.000 1.096 201 F CA 1.162 59.231 58.000 0.115 0.000 1.275 201 F CB -0.963 38.101 39.000 0.108 0.000 1.008 201 F HN -0.078 nan 8.300 nan 0.000 0.480 202 T N 0.803 115.324 114.554 -0.055 0.000 2.708 202 T HA -0.187 4.164 4.350 0.001 0.000 0.266 202 T C 1.906 176.420 174.700 -0.311 0.000 1.037 202 T CA 1.528 63.446 62.100 -0.302 0.000 1.146 202 T CB -0.241 68.544 68.868 -0.137 0.000 0.865 202 T HN 0.245 nan 8.240 nan 0.000 0.435 203 Q N 0.040 119.792 119.800 -0.081 0.000 2.124 203 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 203 Q C 2.029 178.004 176.000 -0.041 0.000 0.977 203 Q CA 1.317 57.084 55.803 -0.060 0.000 0.850 203 Q CB -0.544 28.204 28.738 0.017 0.000 0.901 203 Q HN 0.723 nan 8.270 nan 0.000 0.429 204 Y N 1.223 121.499 120.300 -0.039 0.000 2.165 204 Y HA -0.202 4.350 4.550 0.002 0.000 0.286 204 Y C 2.007 177.881 175.900 -0.044 0.000 1.155 204 Y CA 1.292 59.406 58.100 0.022 0.000 1.164 204 Y CB -0.386 38.174 38.460 0.167 0.000 0.978 204 Y HN 0.010 nan 8.280 nan 0.000 0.513 205 L N -0.101 120.985 121.223 -0.229 0.000 2.083 205 L HA -0.224 4.117 4.340 0.001 0.000 0.209 205 L C 2.664 179.241 176.870 -0.488 0.000 1.083 205 L CA 1.915 56.526 54.840 -0.380 0.000 0.752 205 L CB -1.147 40.691 42.059 -0.369 0.000 0.899 205 L HN 0.434 nan 8.230 nan 0.000 0.433 206 T N -3.306 110.852 114.554 -0.661 0.000 2.867 206 T HA -0.222 4.129 4.350 0.001 0.000 0.268 206 T C 1.750 176.243 174.700 -0.345 0.000 1.057 206 T CA 1.065 62.752 62.100 -0.689 0.000 1.136 206 T CB -0.234 68.278 68.868 -0.594 0.000 0.874 206 T HN 0.390 nan 8.240 nan 0.000 0.466 207 Q N 0.597 120.240 119.800 -0.262 0.000 2.119 207 Q HA 0.098 4.439 4.340 0.001 0.000 0.201 207 Q C 2.461 178.320 176.000 -0.235 0.000 0.972 207 Q CA 1.226 56.915 55.803 -0.190 0.000 0.847 207 Q CB -0.419 28.228 28.738 -0.151 0.000 0.903 207 Q HN 0.530 nan 8.270 nan 0.000 0.433 208 L N -0.120 120.918 121.223 -0.308 0.000 2.046 208 L HA -0.187 4.154 4.340 0.001 0.000 0.208 208 L C 2.466 179.310 176.870 -0.043 0.000 1.077 208 L CA 0.678 55.437 54.840 -0.136 0.000 0.747 208 L CB -0.437 41.570 42.059 -0.087 0.000 0.896 208 L HN 0.350 nan 8.230 nan 0.000 0.432 209 M N -0.407 119.133 119.600 -0.099 0.000 2.080 209 M HA -0.217 4.264 4.480 0.001 0.000 0.260 209 M C 1.890 178.202 176.300 0.020 0.000 1.068 209 M CA 1.724 57.004 55.300 -0.033 0.000 1.109 209 M CB -1.128 31.403 32.600 -0.115 0.000 1.342 209 M HN 0.223 nan 8.290 nan 0.000 0.405 210 D N -0.001 120.402 120.400 0.006 0.000 2.144 210 D HA -0.167 4.474 4.640 0.001 0.000 0.199 210 D C 1.994 178.254 176.300 -0.067 0.000 0.984 210 D CA 1.279 55.296 54.000 0.029 0.000 0.834 210 D CB -0.180 40.635 40.800 0.025 0.000 0.955 210 D HN 0.393 nan 8.370 nan 0.000 0.465 211 E N -0.561 119.524 120.200 -0.190 0.000 2.051 211 E HA -0.109 4.241 4.350 0.001 0.000 0.189 211 E C 1.347 177.752 176.600 -0.325 0.000 0.979 211 E CA 1.055 57.226 56.400 -0.382 0.000 0.803 211 E CB -0.137 29.102 29.700 -0.767 0.000 0.761 211 E HN 0.284 nan 8.360 nan 0.000 0.451 212 Y N -0.826 119.454 120.300 -0.034 0.000 2.507 212 Y HA 0.379 4.930 4.550 0.001 0.000 0.263 212 Y C 0.648 176.533 175.900 -0.025 0.000 1.093 212 Y CA 0.154 58.234 58.100 -0.033 0.000 1.285 212 Y CB 0.694 39.129 38.460 -0.042 0.000 1.115 212 Y HN -0.067 nan 8.280 nan 0.000 0.533 213 L N 1.918 123.208 121.223 0.111 0.000 2.913 213 L HA 0.276 4.617 4.340 0.001 0.000 0.283 213 L C -1.761 175.139 176.870 0.049 0.000 1.336 213 L CA -0.928 53.948 54.840 0.059 0.000 0.815 213 L CB 1.030 43.102 42.059 0.022 0.000 1.188 213 L HN -0.117 nan 8.230 nan 0.000 0.551 214 P HA -0.145 nan 4.420 nan 0.000 0.222 214 P C 1.345 178.663 177.300 0.030 0.000 1.147 214 P CA 1.106 64.227 63.100 0.035 0.000 0.790 214 P CB 0.281 31.989 31.700 0.013 0.000 0.780 215 S N -1.513 114.200 115.700 0.023 0.000 2.562 215 S HA 0.069 4.539 4.470 0.001 0.000 0.221 215 S C 0.951 175.558 174.600 0.012 0.000 0.975 215 S CA -0.207 58.001 58.200 0.013 0.000 0.918 215 S CB -0.922 62.284 63.200 0.009 0.000 0.772 215 S HN 0.025 nan 8.310 nan 0.000 0.531 216 L N 2.540 123.777 121.223 0.023 0.000 2.399 216 L HA 0.444 4.785 4.340 0.001 0.000 0.266 216 L C 0.651 177.545 176.870 0.040 0.000 1.114 216 L CA -0.561 54.292 54.840 0.021 0.000 0.804 216 L CB 1.227 43.286 42.059 0.001 0.000 1.146 216 L HN 0.270 nan 8.230 nan 0.000 0.451 217 T N -1.330 113.232 114.554 0.013 0.000 2.940 217 T HA 0.670 5.021 4.350 0.001 0.000 0.288 217 T C -0.796 173.917 174.700 0.021 0.000 1.033 217 T CA -0.623 61.450 62.100 -0.046 0.000 1.033 217 T CB 1.669 70.492 68.868 -0.074 0.000 1.079 217 T HN 0.477 nan 8.240 nan 0.000 0.496 218 Y N -1.217 119.075 120.300 -0.014 0.000 2.588 218 Y HA 0.885 5.436 4.550 0.001 0.000 0.343 218 Y C -0.064 175.806 175.900 -0.050 0.000 1.065 218 Y CA -1.310 56.751 58.100 -0.066 0.000 1.038 218 Y CB 1.196 39.638 38.460 -0.030 0.000 1.297 218 Y HN 1.040 nan 8.280 nan 0.000 0.467 219 G N 0.567 109.390 108.800 0.038 0.000 3.135 219 G HA2 0.742 4.703 3.960 0.001 0.000 0.278 219 G HA3 0.742 4.703 3.960 0.001 0.000 0.278 219 G C -2.259 172.484 174.900 -0.261 0.000 1.302 219 G CA -1.100 44.025 45.100 0.042 0.000 0.880 219 G HN 0.496 nan 8.290 nan 0.000 0.574 220 F N -0.825 119.273 119.950 0.246 0.000 2.613 220 F HA 0.706 5.234 4.527 0.002 0.000 0.310 220 F C -0.499 175.407 175.800 0.177 0.000 1.085 220 F CA -0.572 57.569 58.000 0.235 0.000 0.945 220 F CB 3.037 42.155 39.000 0.196 0.000 1.298 220 F HN 0.455 nan 8.300 nan 0.000 0.455 221 D N -0.704 119.890 120.400 0.323 0.000 2.725 221 D HA 0.437 5.078 4.640 0.001 0.000 0.292 221 D C -1.399 174.968 176.300 0.112 0.000 1.288 221 D CA -0.237 53.894 54.000 0.217 0.000 0.784 221 D CB 2.188 43.136 40.800 0.247 0.000 1.308 221 D HN 0.556 nan 8.370 nan 0.000 0.429 222 T N -1.914 112.655 114.554 0.025 0.000 2.932 222 T HA 0.441 4.792 4.350 0.001 0.000 0.289 222 T C 1.118 175.566 174.700 -0.420 0.000 1.039 222 T CA -0.520 61.512 62.100 -0.114 0.000 1.024 222 T CB 1.167 70.001 68.868 -0.056 0.000 1.090 222 T HN 0.444 nan 8.240 nan 0.000 0.496 223 c N 0.502 118.709 118.600 -0.654 0.000 2.486 223 c HA 0.450 5.021 4.570 0.001 0.000 0.279 223 c C 2.489 176.234 174.090 -0.575 0.000 1.302 223 c CA 1.075 56.635 56.329 -1.282 0.000 1.720 223 c CB -1.493 40.349 42.510 -1.115 0.000 2.030 223 c HN 1.327 nan 8.230 nan 0.000 0.490 224 G N -0.712 107.971 108.800 -0.195 0.000 2.175 224 G HA2 -0.207 3.754 3.960 0.001 0.000 0.244 224 G HA3 -0.207 3.754 3.960 0.001 0.000 0.244 224 G C -0.070 174.976 174.900 0.242 0.000 0.982 224 G CA 0.651 45.794 45.100 0.071 0.000 0.641 224 G HN 0.980 nan 8.290 nan 0.000 0.527 225 Y N -4.099 116.171 120.300 -0.049 0.000 2.750 225 Y HA 0.733 5.284 4.550 0.002 0.000 0.335 225 Y C -0.060 175.687 175.900 -0.255 0.000 1.252 225 Y CA -1.444 56.625 58.100 -0.052 0.000 1.064 225 Y CB 0.590 39.017 38.460 -0.054 0.000 1.321 225 Y HN 1.008 nan 8.280 nan 0.000 0.451 226 A N 0.870 123.414 122.820 -0.460 0.000 2.981 226 A HA 0.366 4.687 4.320 0.001 0.000 0.280 226 A C 0.956 178.174 177.584 -0.610 0.000 1.743 226 A CA 0.144 51.619 52.037 -0.936 0.000 1.430 226 A CB -1.744 16.755 19.000 -0.834 0.000 1.085 226 A HN 1.243 nan 8.150 nan 0.000 0.597 227 c N -0.064 118.079 118.600 -0.763 0.000 2.514 227 c HA 0.471 5.042 4.570 0.001 0.000 0.271 227 c C 1.127 175.057 174.090 -0.267 0.000 1.399 227 c CA 0.418 56.325 56.329 -0.704 0.000 1.765 227 c CB -1.252 40.646 42.510 -1.020 0.000 1.893 227 c HN 0.676 nan 8.230 nan 0.000 0.531 228 S N -0.683 114.858 115.700 -0.266 0.000 2.757 228 S HA 0.270 4.741 4.470 0.001 0.000 0.285 228 S C -0.459 173.982 174.600 -0.264 0.000 1.196 228 S CA -0.284 57.854 58.200 -0.103 0.000 0.856 228 S CB 0.704 64.018 63.200 0.190 0.000 1.212 228 S HN 0.339 nan 8.310 nan 0.000 0.516 229 D N 1.029 121.396 120.400 -0.055 0.000 2.310 229 D HA -0.095 4.546 4.640 0.001 0.000 0.212 229 D C 1.592 177.874 176.300 -0.029 0.000 0.965 229 D CA 0.957 54.843 54.000 -0.189 0.000 0.879 229 D CB -0.342 40.262 40.800 -0.327 0.000 0.921 229 D HN 0.686 nan 8.370 nan 0.000 0.510 230 H N 0.982 120.128 119.070 0.127 0.000 2.390 230 H HA -0.047 4.510 4.556 0.002 0.000 0.298 230 H C 1.897 177.364 175.328 0.233 0.000 1.106 230 H CA 1.356 57.556 56.048 0.253 0.000 1.297 230 H CB -0.684 29.188 29.762 0.183 0.000 1.375 230 H HN 0.076 nan 8.280 nan 0.000 0.509 231 A N 1.063 123.537 122.820 -0.576 0.000 2.019 231 A HA -0.132 4.189 4.320 0.001 0.000 0.219 231 A C 2.688 180.237 177.584 -0.058 0.000 1.164 231 A CA 1.546 53.398 52.037 -0.309 0.000 0.644 231 A CB -0.616 17.931 19.000 -0.756 0.000 0.805 231 A HN 0.488 nan 8.150 nan 0.000 0.449 232 S N -1.270 114.319 115.700 -0.186 0.000 2.368 232 S HA -0.173 4.298 4.470 0.001 0.000 0.224 232 S C 1.564 176.063 174.600 -0.169 0.000 1.029 232 S CA 1.279 59.326 58.200 -0.255 0.000 0.988 232 S CB -0.466 62.441 63.200 -0.489 0.000 0.838 232 S HN 0.814 nan 8.310 nan 0.000 0.462 233 W N 1.015 122.365 121.300 0.084 0.000 2.381 233 W HA -0.083 4.578 4.660 0.002 0.000 0.301 233 W C 2.492 179.174 176.519 0.270 0.000 1.205 233 W CA 1.191 58.669 57.345 0.222 0.000 1.285 233 W CB -0.729 28.862 29.460 0.219 0.000 1.133 233 W HN 0.444 nan 8.180 nan 0.000 0.521 234 H N 0.380 119.675 119.070 0.376 0.000 2.319 234 H HA -0.231 4.326 4.556 0.001 0.000 0.299 234 H C 2.018 177.451 175.328 0.174 0.000 1.092 234 H CA 2.378 58.596 56.048 0.282 0.000 1.302 234 H CB -0.500 29.439 29.762 0.296 0.000 1.373 234 H HN 0.011 nan 8.280 nan 0.000 0.497 235 N N -0.022 118.796 118.700 0.197 0.000 2.223 235 N HA -0.092 4.649 4.740 0.001 0.000 0.185 235 N C 1.600 177.093 175.510 -0.029 0.000 1.016 235 N CA 1.218 54.314 53.050 0.076 0.000 0.863 235 N CB -0.396 38.141 38.487 0.083 0.000 0.983 235 N HN 0.474 nan 8.380 nan 0.000 0.429 236 A N -1.071 121.742 122.820 -0.011 0.000 2.235 236 A HA 0.377 4.697 4.320 0.001 0.000 0.208 236 A C 1.431 178.852 177.584 -0.271 0.000 1.172 236 A CA 0.722 52.709 52.037 -0.083 0.000 0.786 236 A CB -0.667 18.350 19.000 0.028 0.000 0.804 236 A HN 0.508 nan 8.150 nan 0.000 0.479 237 G N -2.684 105.991 108.800 -0.209 0.000 2.144 237 G HA2 -0.228 3.733 3.960 0.001 0.000 0.218 237 G HA3 -0.228 3.733 3.960 0.001 0.000 0.218 237 G C -0.210 174.571 174.900 -0.200 0.000 0.988 237 G CA 0.146 45.087 45.100 -0.265 0.000 0.659 237 G HN 0.377 nan 8.290 nan 0.000 0.522 238 Y N 0.060 120.437 120.300 0.129 0.000 2.457 238 Y HA 0.580 5.131 4.550 0.002 0.000 0.333 238 Y C -2.007 174.002 175.900 0.183 0.000 1.119 238 Y CA -2.770 55.434 58.100 0.174 0.000 1.143 238 Y CB 1.282 39.922 38.460 0.301 0.000 1.230 238 Y HN -0.069 nan 8.280 nan 0.000 0.469 239 P HA 0.297 nan 4.420 nan 0.000 0.271 239 P C -1.127 176.409 177.300 0.393 0.000 1.226 239 P CA 0.116 63.388 63.100 0.288 0.000 0.765 239 P CB 0.632 32.398 31.700 0.109 0.000 0.835 240 A N 2.667 125.817 122.820 0.551 0.000 2.469 240 A HA 0.925 5.246 4.320 0.001 0.000 0.299 240 A C -1.174 176.681 177.584 0.452 0.000 1.098 240 A CA -0.548 51.829 52.037 0.566 0.000 0.737 240 A CB 1.832 21.159 19.000 0.545 0.000 1.312 240 A HN 0.529 nan 8.150 nan 0.000 0.414 241 A N 0.456 123.405 122.820 0.216 0.000 2.606 241 A HA 0.813 5.134 4.320 0.001 0.000 0.293 241 A C -1.027 176.500 177.584 -0.095 0.000 1.082 241 A CA -0.150 51.806 52.037 -0.135 0.000 0.685 241 A CB 1.371 19.900 19.000 -0.785 0.000 1.284 241 A HN 1.687 nan 8.150 nan 0.000 0.408 242 M N 2.538 122.066 119.600 -0.120 0.000 2.134 242 M HA 0.386 4.867 4.480 0.001 0.000 0.249 242 M C -2.947 173.343 176.300 -0.016 0.000 0.955 242 M CA -1.675 53.546 55.300 -0.132 0.000 1.037 242 M CB 2.229 34.562 32.600 -0.445 0.000 2.110 242 M HN 0.388 nan 8.290 nan 0.000 0.449 243 P HA 0.233 nan 4.420 nan 0.000 0.276 243 P C -1.491 175.907 177.300 0.164 0.000 1.253 243 P CA 0.141 63.168 63.100 -0.120 0.000 0.766 243 P CB 0.299 31.909 31.700 -0.150 0.000 0.845 244 F N 2.828 122.756 119.950 -0.037 0.000 2.575 244 F HA 0.266 4.794 4.527 0.002 0.000 0.330 244 F C 1.661 177.475 175.800 0.023 0.000 1.056 244 F CA -1.108 56.858 58.000 -0.057 0.000 0.964 244 F CB 1.831 40.831 39.000 -0.001 0.000 1.258 244 F HN 0.395 nan 8.300 nan 0.000 0.484 245 E N 0.713 120.337 120.200 -0.960 0.000 2.268 245 E HA 0.084 4.435 4.350 0.001 0.000 0.195 245 E C -0.076 176.499 176.600 -0.042 0.000 0.995 245 E CA 0.995 57.119 56.400 -0.460 0.000 0.836 245 E CB -0.053 29.341 29.700 -0.510 0.000 0.763 245 E HN 0.469 nan 8.360 nan 0.000 0.491 246 S N -1.089 114.526 115.700 -0.142 0.000 2.655 246 S HA 0.337 4.808 4.470 0.001 0.000 0.266 246 S C -0.925 173.850 174.600 0.292 0.000 1.149 246 S CA -1.303 56.956 58.200 0.098 0.000 0.818 246 S CB 1.226 64.477 63.200 0.085 0.000 1.130 246 S HN -0.068 nan 8.310 nan 0.000 0.476 247 K N 0.255 120.808 120.400 0.255 0.000 2.380 247 K HA 0.257 4.578 4.320 0.001 0.000 0.267 247 K C 0.631 177.496 176.600 0.441 0.000 0.990 247 K CA -0.266 56.213 56.287 0.320 0.000 0.946 247 K CB -0.148 32.481 32.500 0.215 0.000 0.937 247 K HN 0.657 nan 8.250 nan 0.000 0.491 248 F N 2.013 122.154 119.950 0.318 0.000 2.186 248 F HA -0.161 4.367 4.527 0.001 0.000 0.299 248 F C 1.940 177.897 175.800 0.262 0.000 1.090 248 F CA 1.486 59.715 58.000 0.383 0.000 1.307 248 F CB -0.060 39.079 39.000 0.232 0.000 1.019 248 F HN 0.666 nan 8.300 nan 0.000 0.489 249 N N -0.349 118.474 118.700 0.205 0.000 2.512 249 N HA -0.136 4.605 4.740 0.001 0.000 0.183 249 N C 0.312 175.769 175.510 -0.089 0.000 1.073 249 N CA 0.991 54.054 53.050 0.021 0.000 0.911 249 N CB -0.060 38.474 38.487 0.078 0.000 0.964 249 N HN 0.244 nan 8.380 nan 0.000 0.447 250 D N -0.407 119.988 120.400 -0.009 0.000 2.433 250 D HA 0.018 4.658 4.640 0.001 0.000 0.211 250 D C 0.019 176.352 176.300 0.055 0.000 1.114 250 D CA -0.209 53.802 54.000 0.019 0.000 0.837 250 D CB -0.016 40.837 40.800 0.088 0.000 0.984 250 D HN 0.365 nan 8.370 nan 0.000 0.505 251 Y N 0.796 121.092 120.300 -0.008 0.000 2.385 251 Y HA 0.119 4.669 4.550 0.001 0.000 0.346 251 Y C 0.577 176.352 175.900 -0.209 0.000 1.270 251 Y CA -1.327 56.743 58.100 -0.049 0.000 1.472 251 Y CB -0.293 38.145 38.460 -0.037 0.000 1.354 251 Y HN -0.243 nan 8.280 nan 0.000 0.611 252 N N 3.497 122.130 118.700 -0.112 0.000 2.332 252 N HA -0.044 4.697 4.740 0.001 0.000 0.274 252 N C -1.703 173.602 175.510 -0.341 0.000 1.351 252 N CA -0.890 51.684 53.050 -0.793 0.000 0.875 252 N CB 0.538 38.678 38.487 -0.579 0.000 1.140 252 N HN 0.540 nan 8.380 nan 0.000 0.489 253 P HA -0.096 nan 4.420 nan 0.000 0.234 253 P C 0.220 177.440 177.300 -0.133 0.000 1.167 253 P CA 0.988 63.958 63.100 -0.217 0.000 0.763 253 P CB 0.235 31.826 31.700 -0.182 0.000 0.835 254 R N -0.825 119.579 120.500 -0.160 0.000 2.317 254 R HA 0.245 4.586 4.340 0.001 0.000 0.208 254 R C 1.082 177.357 176.300 -0.041 0.000 0.914 254 R CA -0.354 55.696 56.100 -0.082 0.000 1.060 254 R CB -0.187 30.064 30.300 -0.083 0.000 1.015 254 R HN 0.233 nan 8.270 nan 0.000 0.498 255 I N 1.680 122.215 120.570 -0.058 0.000 2.815 255 I HA -0.189 3.982 4.170 0.001 0.000 0.291 255 I C 0.457 176.586 176.117 0.021 0.000 1.209 255 I CA 0.978 62.240 61.300 -0.063 0.000 1.431 255 I CB 0.096 37.985 38.000 -0.185 0.000 1.351 255 I HN 0.517 nan 8.210 nan 0.000 0.585 256 H N 0.945 120.038 119.070 0.039 0.000 2.899 256 H HA -0.168 4.389 4.556 0.002 0.000 0.282 256 H C 0.126 175.471 175.328 0.028 0.000 1.198 256 H CA 0.323 56.395 56.048 0.040 0.000 1.140 256 H CB -1.427 28.370 29.762 0.058 0.000 1.317 256 H HN 0.793 nan 8.280 nan 0.000 0.375 257 T N -4.226 110.404 114.554 0.126 0.000 2.864 257 T HA 0.329 4.680 4.350 0.001 0.000 0.289 257 T C 1.512 176.237 174.700 0.042 0.000 1.082 257 T CA -0.211 61.932 62.100 0.073 0.000 1.009 257 T CB 1.847 70.746 68.868 0.052 0.000 1.234 257 T HN 0.153 nan 8.240 nan 0.000 0.526 258 T N -1.179 113.392 114.554 0.029 0.000 3.051 258 T HA -0.047 4.304 4.350 0.001 0.000 0.269 258 T C 1.150 175.857 174.700 0.012 0.000 1.127 258 T CA 0.765 62.874 62.100 0.016 0.000 1.107 258 T CB -0.301 68.575 68.868 0.014 0.000 0.898 258 T HN 0.561 nan 8.240 nan 0.000 0.517 259 Q N 1.000 120.807 119.800 0.012 0.000 2.220 259 Q HA 0.178 4.519 4.340 0.001 0.000 0.205 259 Q C -0.051 175.948 176.000 -0.002 0.000 0.865 259 Q CA -0.009 55.796 55.803 0.003 0.000 0.960 259 Q CB 0.221 28.958 28.738 -0.001 0.000 1.097 259 Q HN 0.525 nan 8.270 nan 0.000 0.493 260 D N 2.519 122.923 120.400 0.006 0.000 2.545 260 D HA 0.009 4.649 4.640 0.001 0.000 0.227 260 D C -0.308 175.995 176.300 0.006 0.000 1.150 260 D CA 0.211 54.211 54.000 0.001 0.000 1.046 260 D CB 0.051 40.863 40.800 0.019 0.000 1.098 260 D HN 0.084 nan 8.370 nan 0.000 0.502 261 T N -0.728 113.828 114.554 0.003 0.000 2.950 261 T HA 0.235 4.586 4.350 0.001 0.000 0.288 261 T C 1.176 175.884 174.700 0.014 0.000 1.035 261 T CA -0.972 61.132 62.100 0.007 0.000 1.028 261 T CB 1.425 70.296 68.868 0.005 0.000 1.109 261 T HN 0.052 nan 8.240 nan 0.000 0.514 262 L N 1.610 122.842 121.223 0.014 0.000 2.079 262 L HA 0.097 4.438 4.340 0.001 0.000 0.210 262 L C 2.696 179.583 176.870 0.030 0.000 1.081 262 L CA 2.483 57.337 54.840 0.023 0.000 0.752 262 L CB -1.485 40.585 42.059 0.019 0.000 0.896 262 L HN 0.937 nan 8.230 nan 0.000 0.433 263 A N -0.667 122.166 122.820 0.022 0.000 1.972 263 A HA -0.193 4.128 4.320 0.001 0.000 0.219 263 A C 1.967 179.572 177.584 0.036 0.000 1.169 263 A CA 1.841 53.892 52.037 0.024 0.000 0.635 263 A CB -0.658 18.351 19.000 0.015 0.000 0.810 263 A HN 0.624 nan 8.150 nan 0.000 0.446 264 N N -0.414 118.309 118.700 0.038 0.000 2.412 264 N HA 0.002 4.743 4.740 0.001 0.000 0.184 264 N C 1.260 176.838 175.510 0.113 0.000 1.101 264 N CA 0.959 54.042 53.050 0.055 0.000 0.881 264 N CB 0.127 38.625 38.487 0.018 0.000 0.969 264 N HN 0.685 nan 8.380 nan 0.000 0.459 265 S N -0.324 115.441 115.700 0.109 0.000 4.041 265 S HA 0.184 4.655 4.470 0.001 0.000 0.194 265 S C -0.035 174.633 174.600 0.115 0.000 0.942 265 S CA -0.284 58.024 58.200 0.180 0.000 1.642 265 S CB 0.278 63.548 63.200 0.117 0.000 0.665 265 S HN -0.023 nan 8.310 nan 0.000 0.698 266 D N 2.241 122.689 120.400 0.079 0.000 2.438 266 D HA 0.432 5.073 4.640 0.001 0.000 0.257 266 D C -2.106 174.222 176.300 0.047 0.000 1.148 266 D CA -2.459 51.569 54.000 0.048 0.000 0.902 266 D CB 1.513 42.346 40.800 0.055 0.000 1.062 266 D HN 0.062 nan 8.370 nan 0.000 0.518 267 P HA -0.076 nan 4.420 nan 0.000 0.234 267 P C 1.106 178.425 177.300 0.031 0.000 1.167 267 P CA 0.753 63.872 63.100 0.031 0.000 0.763 267 P CB -0.023 31.691 31.700 0.024 0.000 0.835 268 T N -5.025 109.548 114.554 0.031 0.000 3.067 268 T HA 0.217 4.568 4.350 0.001 0.000 0.261 268 T C 1.678 176.404 174.700 0.043 0.000 1.110 268 T CA 0.818 62.937 62.100 0.032 0.000 1.113 268 T CB -1.119 67.764 68.868 0.026 0.000 0.917 268 T HN 0.200 nan 8.240 nan 0.000 0.499 269 G N 1.338 110.171 108.800 0.056 0.000 2.155 269 G HA2 -0.357 3.604 3.960 0.001 0.000 0.257 269 G HA3 -0.357 3.604 3.960 0.001 0.000 0.257 269 G C 1.177 176.127 174.900 0.084 0.000 0.983 269 G CA 1.129 46.271 45.100 0.070 0.000 0.676 269 G HN 1.128 nan 8.290 nan 0.000 0.528 270 S N -1.006 114.743 115.700 0.083 0.000 2.402 270 S HA -0.108 4.363 4.470 0.001 0.000 0.229 270 S C 1.751 176.435 174.600 0.141 0.000 1.021 270 S CA 1.740 59.992 58.200 0.087 0.000 0.974 270 S CB -0.295 62.944 63.200 0.065 0.000 0.800 270 S HN 0.711 nan 8.310 nan 0.000 0.484 271 H N 2.312 121.415 119.070 0.056 0.000 2.299 271 H HA 0.282 4.839 4.556 0.001 0.000 0.302 271 H C 2.337 177.803 175.328 0.231 0.000 1.078 271 H CA 1.649 57.764 56.048 0.112 0.000 1.323 271 H CB -0.893 28.913 29.762 0.072 0.000 1.381 271 H HN 0.453 nan 8.280 nan 0.000 0.498 272 A N 0.804 123.730 122.820 0.177 0.000 1.978 272 A HA -0.204 4.117 4.320 0.001 0.000 0.220 272 A C 2.291 179.971 177.584 0.160 0.000 1.170 272 A CA 1.822 53.945 52.037 0.144 0.000 0.636 272 A CB -0.625 18.419 19.000 0.075 0.000 0.810 272 A HN 0.523 nan 8.150 nan 0.000 0.448 273 K N 0.145 120.607 120.400 0.104 0.000 2.103 273 K HA -0.211 4.110 4.320 0.001 0.000 0.207 273 K C 1.867 178.482 176.600 0.026 0.000 1.048 273 K CA 1.821 58.147 56.287 0.064 0.000 0.930 273 K CB -0.172 32.356 32.500 0.047 0.000 0.716 273 K HN 0.505 nan 8.250 nan 0.000 0.444 274 K N -0.330 120.056 120.400 -0.024 0.000 2.057 274 K HA -0.129 4.192 4.320 0.001 0.000 0.207 274 K C 1.958 178.392 176.600 -0.276 0.000 1.049 274 K CA 1.779 57.951 56.287 -0.193 0.000 0.931 274 K CB -0.232 32.042 32.500 -0.378 0.000 0.714 274 K HN 0.096 nan 8.250 nan 0.000 0.440 275 F N 1.256 121.119 119.950 -0.144 0.000 2.186 275 F HA -0.146 4.382 4.527 0.002 0.000 0.299 275 F C 2.544 178.318 175.800 -0.045 0.000 1.090 275 F CA 1.113 59.042 58.000 -0.120 0.000 1.307 275 F CB -0.878 38.035 39.000 -0.144 0.000 1.019 275 F HN -0.017 nan 8.300 nan 0.000 0.489 276 T N -0.529 114.107 114.554 0.137 0.000 2.708 276 T HA -0.223 4.128 4.350 0.001 0.000 0.266 276 T C 1.915 176.649 174.700 0.056 0.000 1.037 276 T CA 1.493 63.652 62.100 0.097 0.000 1.146 276 T CB -0.362 68.554 68.868 0.081 0.000 0.865 276 T HN 0.319 nan 8.240 nan 0.000 0.435 277 Q N 0.124 119.934 119.800 0.016 0.000 2.084 277 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 277 Q C 2.370 178.366 176.000 -0.005 0.000 0.978 277 Q CA 1.018 56.819 55.803 -0.004 0.000 0.844 277 Q CB -0.358 28.367 28.738 -0.021 0.000 0.898 277 Q HN 0.318 nan 8.270 nan 0.000 0.426 278 L N 0.457 121.665 121.223 -0.026 0.000 2.017 278 L HA -0.077 4.264 4.340 0.001 0.000 0.208 278 L C 2.097 179.019 176.870 0.087 0.000 1.073 278 L CA 2.333 57.172 54.840 -0.001 0.000 0.745 278 L CB -1.021 40.992 42.059 -0.077 0.000 0.894 278 L HN 0.174 nan 8.230 nan 0.000 0.432 279 G N -0.623 108.242 108.800 0.108 0.000 2.432 279 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 279 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 279 G C 1.563 176.604 174.900 0.235 0.000 1.135 279 G CA 0.933 46.154 45.100 0.201 0.000 0.767 279 G HN 0.422 nan 8.290 nan 0.000 0.550 280 L N 1.256 122.553 121.223 0.123 0.000 2.056 280 L HA 0.261 4.602 4.340 0.001 0.000 0.207 280 L C 3.033 179.907 176.870 0.007 0.000 1.078 280 L CA 2.047 56.927 54.840 0.067 0.000 0.749 280 L CB -0.770 41.306 42.059 0.027 0.000 0.901 280 L HN 0.205 nan 8.230 nan 0.000 0.433 281 A N -1.059 121.746 122.820 -0.025 0.000 1.908 281 A HA -0.311 4.010 4.320 0.001 0.000 0.218 281 A C 2.324 179.933 177.584 0.041 0.000 1.181 281 A CA 1.970 53.931 52.037 -0.127 0.000 0.627 281 A CB -1.309 17.591 19.000 -0.166 0.000 0.818 281 A HN 0.686 nan 8.150 nan 0.000 0.445 282 Y N 0.696 121.022 120.300 0.043 0.000 2.128 282 Y HA -0.112 4.438 4.550 0.001 0.000 0.284 282 Y C 2.567 178.541 175.900 0.124 0.000 1.154 282 Y CA 1.432 59.624 58.100 0.153 0.000 1.149 282 Y CB -0.677 37.904 38.460 0.201 0.000 0.976 282 Y HN 0.290 nan 8.280 nan 0.000 0.505 283 A N 0.553 123.342 122.820 -0.052 0.000 1.902 283 A HA -0.147 4.174 4.320 0.001 0.000 0.217 283 A C 2.311 179.836 177.584 -0.098 0.000 1.181 283 A CA 2.016 53.951 52.037 -0.170 0.000 0.623 283 A CB -1.124 17.899 19.000 0.038 0.000 0.818 283 A HN 0.603 nan 8.150 nan 0.000 0.443 284 I N -0.688 119.796 120.570 -0.144 0.000 2.163 284 I HA -0.187 3.984 4.170 0.001 0.000 0.240 284 I C 2.589 178.696 176.117 -0.016 0.000 1.081 284 I CA 1.251 62.433 61.300 -0.196 0.000 1.353 284 I CB -0.343 37.441 38.000 -0.360 0.000 1.054 284 I HN 0.295 nan 8.210 nan 0.000 0.407 285 E N 0.463 120.655 120.200 -0.014 0.000 2.028 285 E HA -0.172 4.178 4.350 0.001 0.000 0.191 285 E C 2.276 178.904 176.600 0.048 0.000 0.988 285 E CA 1.283 57.729 56.400 0.076 0.000 0.799 285 E CB -0.173 29.657 29.700 0.217 0.000 0.755 285 E HN 0.384 nan 8.360 nan 0.000 0.447 286 M N -0.213 119.364 119.600 -0.038 0.000 2.254 286 M HA -0.024 4.457 4.480 0.001 0.000 0.265 286 M C 2.276 178.491 176.300 -0.143 0.000 1.066 286 M CA 1.106 56.316 55.300 -0.150 0.000 1.123 286 M CB -1.120 31.268 32.600 -0.354 0.000 1.388 286 M HN 0.085 nan 8.290 nan 0.000 0.425 287 G N -0.983 107.765 108.800 -0.086 0.000 2.534 287 G HA2 -0.081 3.880 3.960 0.001 0.000 0.217 287 G HA3 -0.081 3.880 3.960 0.001 0.000 0.217 287 G C 1.587 176.485 174.900 -0.003 0.000 1.128 287 G CA 0.696 45.782 45.100 -0.022 0.000 0.784 287 G HN 0.474 nan 8.290 nan 0.000 0.542 288 S N -0.070 115.659 115.700 0.048 0.000 2.503 288 S HA 0.496 4.966 4.470 0.001 0.000 0.215 288 S C 1.295 175.884 174.600 -0.019 0.000 1.003 288 S CA 0.124 58.341 58.200 0.029 0.000 0.910 288 S CB 0.406 63.656 63.200 0.083 0.000 0.790 288 S HN 0.567 nan 8.310 nan 0.000 0.514 289 A N 2.231 125.033 122.820 -0.031 0.000 2.322 289 A HA 0.608 4.928 4.320 0.001 0.000 0.269 289 A C 0.503 178.044 177.584 -0.072 0.000 1.094 289 A CA -0.213 51.797 52.037 -0.045 0.000 0.807 289 A CB 0.255 19.225 19.000 -0.050 0.000 1.047 289 A HN 0.342 nan 8.150 nan 0.000 0.487 290 T N -1.862 112.653 114.554 -0.066 0.000 2.883 290 T HA 0.811 5.162 4.350 0.001 0.000 0.301 290 T C 0.044 174.707 174.700 -0.060 0.000 1.158 290 T CA 0.135 62.191 62.100 -0.074 0.000 1.007 290 T CB 1.235 70.060 68.868 -0.073 0.000 1.186 290 T HN 2.689 nan 8.240 nan 0.000 0.499 291 G N 0.000 108.765 108.800 -0.058 0.000 5.446 291 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 291 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 291 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 291 G HN 0.000 nan 8.290 nan 0.000 0.925