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 1u1g_1_B DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.588 176.600 -0.020 0.000 0.988 3 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 3 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 4 S N 0.388 116.065 115.700 -0.038 0.000 2.543 4 S HA 0.309 4.779 4.470 -0.000 0.000 0.271 4 S C -1.353 173.200 174.600 -0.078 0.000 1.148 4 S CA -0.576 57.590 58.200 -0.057 0.000 0.914 4 S CB 1.610 64.765 63.200 -0.076 0.000 1.096 4 S HN 0.201 nan 8.310 nan 0.000 0.471 5 D N 1.739 122.085 120.400 -0.089 0.000 2.349 5 D HA 0.181 4.821 4.640 -0.000 0.000 0.214 5 D C 0.753 176.935 176.300 -0.196 0.000 1.063 5 D CA 0.775 54.703 54.000 -0.120 0.000 0.847 5 D CB 0.761 41.507 40.800 -0.089 0.000 0.933 5 D HN 0.471 nan 8.370 nan 0.000 0.513 6 V N -3.069 116.730 119.914 -0.193 0.000 3.126 6 V HA 0.422 4.542 4.120 -0.000 0.000 0.314 6 V C 0.854 176.814 176.094 -0.223 0.000 1.138 6 V CA -0.858 61.284 62.300 -0.264 0.000 1.034 6 V CB 1.152 32.894 31.823 -0.135 0.000 1.075 6 V HN -0.279 nan 8.190 nan 0.000 0.442 7 F N 0.129 120.036 119.950 -0.072 0.000 2.293 7 F HA 0.135 4.662 4.527 -0.000 0.000 0.297 7 F C 2.077 177.656 175.800 -0.369 0.000 1.089 7 F CA 2.220 60.095 58.000 -0.209 0.000 1.377 7 F CB -0.599 38.273 39.000 -0.214 0.000 1.051 7 F HN 0.728 nan 8.300 nan 0.000 0.511 8 H N -2.092 117.023 119.070 0.076 0.000 2.521 8 H HA 0.254 4.810 4.556 -0.000 0.000 0.267 8 H C 2.006 177.309 175.328 -0.042 0.000 0.963 8 H CA 0.341 56.397 56.048 0.014 0.000 1.175 8 H CB -0.149 29.587 29.762 -0.043 0.000 1.450 8 H HN -0.039 nan 8.280 nan 0.000 0.472 9 L N -0.086 121.136 121.223 -0.002 0.000 2.217 9 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 9 L C 1.017 177.945 176.870 0.098 0.000 1.107 9 L CA 0.878 55.724 54.840 0.010 0.000 0.783 9 L CB -0.301 41.724 42.059 -0.056 0.000 0.919 9 L HN 0.581 nan 8.230 nan 0.000 0.442 10 G N 1.099 109.888 108.800 -0.019 0.000 2.256 10 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.272 10 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.272 10 G C -0.330 174.593 174.900 0.038 0.000 1.076 10 G CA -0.079 44.993 45.100 -0.047 0.000 0.882 10 G HN 0.233 nan 8.290 nan 0.000 0.497 11 L N 0.176 121.401 121.223 0.003 0.000 2.401 11 L HA 0.763 5.103 4.340 -0.000 0.000 0.266 11 L C 0.755 177.611 176.870 -0.024 0.000 0.991 11 L CA -0.680 54.162 54.840 0.003 0.000 0.818 11 L CB 2.385 44.451 42.059 0.012 0.000 1.321 11 L HN 0.336 nan 8.230 nan 0.000 0.413 12 T N -2.758 111.783 114.554 -0.022 0.000 2.927 12 T HA 0.282 4.632 4.350 -0.000 0.000 0.281 12 T C 0.735 175.419 174.700 -0.027 0.000 0.998 12 T CA -0.795 61.287 62.100 -0.030 0.000 1.019 12 T CB 2.009 70.861 68.868 -0.027 0.000 1.061 12 T HN 0.622 nan 8.240 nan 0.000 0.518 13 K N 0.261 120.643 120.400 -0.030 0.000 2.147 13 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 13 K C 2.056 178.643 176.600 -0.022 0.000 1.049 13 K CA 0.919 57.191 56.287 -0.026 0.000 0.936 13 K CB -0.166 32.318 32.500 -0.027 0.000 0.722 13 K HN 0.546 nan 8.250 nan 0.000 0.446 14 N N 1.535 120.222 118.700 -0.022 0.000 2.289 14 N HA -0.151 4.589 4.740 -0.000 0.000 0.184 14 N C 0.916 176.414 175.510 -0.020 0.000 1.016 14 N CA 1.184 54.222 53.050 -0.020 0.000 0.872 14 N CB -0.148 38.327 38.487 -0.020 0.000 0.973 14 N HN 0.203 nan 8.380 nan 0.000 0.433 15 D N 0.236 120.625 120.400 -0.020 0.000 2.178 15 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 15 D C 1.872 178.162 176.300 -0.017 0.000 0.980 15 D CA 0.501 54.489 54.000 -0.020 0.000 0.842 15 D CB -0.017 40.773 40.800 -0.017 0.000 0.948 15 D HN 0.354 nan 8.370 nan 0.000 0.472 16 L N -0.199 121.014 121.223 -0.015 0.000 2.291 16 L HA -0.045 4.295 4.340 -0.000 0.000 0.214 16 L C 0.654 177.515 176.870 -0.015 0.000 1.120 16 L CA 0.490 55.322 54.840 -0.014 0.000 0.799 16 L CB -0.365 41.683 42.059 -0.018 0.000 0.925 16 L HN 0.061 nan 8.230 nan 0.000 0.446 17 Q N -0.434 119.356 119.800 -0.017 0.000 2.481 17 Q HA -0.263 4.077 4.340 -0.000 0.000 0.272 17 Q C 0.965 176.955 176.000 -0.016 0.000 1.157 17 Q CA 0.316 56.109 55.803 -0.016 0.000 0.935 17 Q CB -1.793 26.937 28.738 -0.014 0.000 1.338 17 Q HN 0.745 nan 8.270 nan 0.000 0.494 18 G N -2.041 106.748 108.800 -0.019 0.000 2.176 18 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.232 18 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.232 18 G C 0.236 175.119 174.900 -0.028 0.000 0.986 18 G CA 0.069 45.157 45.100 -0.021 0.000 0.643 18 G HN 1.082 nan 8.290 nan 0.000 0.522 19 A N 0.411 123.213 122.820 -0.030 0.000 2.511 19 A HA 0.625 4.945 4.320 -0.000 0.000 0.242 19 A C 1.463 179.009 177.584 -0.062 0.000 1.069 19 A CA 1.761 53.773 52.037 -0.041 0.000 0.763 19 A CB 0.276 19.254 19.000 -0.036 0.000 1.001 19 A HN 1.572 nan 8.150 nan 0.000 0.498 20 T N 0.121 114.627 114.554 -0.079 0.000 3.004 20 T HA 0.378 4.728 4.350 -0.000 0.000 0.266 20 T C 0.124 174.719 174.700 -0.176 0.000 0.986 20 T CA 0.028 62.062 62.100 -0.109 0.000 0.902 20 T CB -0.355 68.467 68.868 -0.078 0.000 1.118 20 T HN 0.433 nan 8.240 nan 0.000 0.522 21 L N 1.744 122.872 121.223 -0.159 0.000 2.346 21 L HA 0.853 5.193 4.340 -0.000 0.000 0.274 21 L C -1.250 175.508 176.870 -0.187 0.000 1.007 21 L CA -0.858 53.865 54.840 -0.195 0.000 0.818 21 L CB 1.862 43.850 42.059 -0.117 0.000 1.284 21 L HN 0.262 nan 8.230 nan 0.000 0.424 22 A N 5.468 128.139 122.820 -0.248 0.000 2.398 22 A HA 0.680 5.000 4.320 -0.000 0.000 0.301 22 A C -1.063 176.503 177.584 -0.030 0.000 1.041 22 A CA -0.486 51.474 52.037 -0.128 0.000 0.711 22 A CB 1.015 19.933 19.000 -0.137 0.000 1.240 22 A HN 0.628 nan 8.150 nan 0.000 0.420 23 I N 2.502 123.083 120.570 0.018 0.000 2.342 23 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 23 I C -0.125 176.043 176.117 0.086 0.000 1.010 23 I CA -0.525 60.804 61.300 0.047 0.000 1.308 23 I CB 1.660 39.675 38.000 0.025 0.000 1.400 23 I HN 0.444 nan 8.210 nan 0.000 0.488 24 V N 5.801 125.781 119.914 0.110 0.000 2.289 24 V HA 0.518 4.638 4.120 -0.000 0.000 0.272 24 V C -2.508 173.636 176.094 0.085 0.000 1.026 24 V CA -1.815 60.559 62.300 0.124 0.000 0.807 24 V CB 0.353 32.283 31.823 0.179 0.000 1.044 24 V HN 0.467 nan 8.190 nan 0.000 0.443 25 P HA 0.396 nan 4.420 nan 0.000 0.282 25 P C 0.834 178.162 177.300 0.047 0.000 1.287 25 P CA 0.147 63.274 63.100 0.044 0.000 0.792 25 P CB 1.880 33.595 31.700 0.025 0.000 1.163 26 G N -1.109 107.707 108.800 0.026 0.000 2.490 26 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.211 26 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.211 26 G C 0.208 175.107 174.900 -0.001 0.000 1.159 26 G CA 0.363 45.473 45.100 0.016 0.000 0.819 26 G HN 0.471 nan 8.290 nan 0.000 0.539 27 D N 0.654 121.050 120.400 -0.007 0.000 2.317 27 D HA 0.282 4.922 4.640 -0.000 0.000 0.252 27 D C -1.380 174.913 176.300 -0.010 0.000 1.174 27 D CA -2.242 51.746 54.000 -0.020 0.000 0.866 27 D CB 2.038 42.822 40.800 -0.026 0.000 1.127 27 D HN -0.052 nan 8.370 nan 0.000 0.467 28 P HA -0.080 nan 4.420 nan 0.000 0.219 28 P C 0.456 177.758 177.300 0.004 0.000 1.146 28 P CA 0.883 63.990 63.100 0.012 0.000 0.808 28 P CB 0.363 32.063 31.700 0.000 0.000 0.779 29 D N -1.674 118.716 120.400 -0.018 0.000 2.349 29 D HA -0.004 4.636 4.640 -0.000 0.000 0.224 29 D C 1.974 178.238 176.300 -0.060 0.000 1.029 29 D CA 0.505 54.486 54.000 -0.031 0.000 0.879 29 D CB 0.142 40.926 40.800 -0.028 0.000 0.906 29 D HN 0.182 nan 8.370 nan 0.000 0.528 30 R N 0.507 120.971 120.500 -0.059 0.000 2.312 30 R HA 0.165 4.505 4.340 -0.000 0.000 0.205 30 R C 2.120 178.351 176.300 -0.115 0.000 0.904 30 R CA 0.084 56.138 56.100 -0.075 0.000 1.052 30 R CB -1.109 29.163 30.300 -0.046 0.000 1.014 30 R HN 0.069 nan 8.270 nan 0.000 0.503 31 V N 0.987 120.828 119.914 -0.122 0.000 2.343 31 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 31 V C 2.423 178.264 176.094 -0.422 0.000 1.051 31 V CA 2.328 64.526 62.300 -0.170 0.000 1.036 31 V CB -0.309 31.481 31.823 -0.055 0.000 0.654 31 V HN 0.703 nan 8.190 nan 0.000 0.451 32 E N -0.024 119.816 120.200 -0.600 0.000 2.153 32 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 32 E C 2.250 178.534 176.600 -0.527 0.000 0.988 32 E CA 1.244 57.093 56.400 -0.919 0.000 0.811 32 E CB 0.021 29.286 29.700 -0.725 0.000 0.746 32 E HN 0.560 nan 8.360 nan 0.000 0.466 33 K N 0.053 120.268 120.400 -0.308 0.000 2.057 33 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 33 K C 2.031 178.534 176.600 -0.161 0.000 1.049 33 K CA 1.315 57.486 56.287 -0.192 0.000 0.931 33 K CB -0.025 32.399 32.500 -0.126 0.000 0.714 33 K HN 0.150 nan 8.250 nan 0.000 0.440 34 I N 0.361 120.837 120.570 -0.156 0.000 2.286 34 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 34 I C 2.292 178.347 176.117 -0.103 0.000 1.104 34 I CA 1.037 62.275 61.300 -0.103 0.000 1.397 34 I CB -0.257 37.701 38.000 -0.070 0.000 1.072 34 I HN 0.103 nan 8.210 nan 0.000 0.417 35 A N 0.684 123.407 122.820 -0.162 0.000 2.015 35 A HA -0.009 4.311 4.320 -0.000 0.000 0.219 35 A C 2.457 179.993 177.584 -0.079 0.000 1.163 35 A CA 1.481 53.461 52.037 -0.096 0.000 0.646 35 A CB -0.672 18.266 19.000 -0.104 0.000 0.806 35 A HN 0.409 nan 8.150 nan 0.000 0.448 36 A N -0.821 121.906 122.820 -0.154 0.000 2.119 36 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 36 A C 1.858 179.414 177.584 -0.047 0.000 1.153 36 A CA 0.937 52.918 52.037 -0.094 0.000 0.692 36 A CB -0.282 18.641 19.000 -0.128 0.000 0.799 36 A HN 0.374 nan 8.150 nan 0.000 0.458 37 L N -0.973 120.219 121.223 -0.050 0.000 2.217 37 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 37 L C 1.179 178.039 176.870 -0.017 0.000 1.107 37 L CA 1.110 55.930 54.840 -0.034 0.000 0.783 37 L CB -0.922 41.113 42.059 -0.040 0.000 0.919 37 L HN 0.447 nan 8.230 nan 0.000 0.442 38 M N -1.168 118.428 119.600 -0.006 0.000 2.513 38 M HA 0.182 4.662 4.480 -0.000 0.000 0.291 38 M C 0.004 176.318 176.300 0.022 0.000 1.190 38 M CA -0.533 54.772 55.300 0.008 0.000 0.960 38 M CB 0.832 33.442 32.600 0.015 0.000 1.517 38 M HN -0.089 nan 8.290 nan 0.000 0.499 39 D N 1.299 121.713 120.400 0.023 0.000 2.304 39 D HA 0.115 4.755 4.640 -0.000 0.000 0.247 39 D C -0.518 175.808 176.300 0.044 0.000 1.089 39 D CA 0.065 54.081 54.000 0.027 0.000 0.910 39 D CB 0.756 41.566 40.800 0.017 0.000 1.199 39 D HN 0.450 nan 8.370 nan 0.000 0.426 40 K N 0.685 121.114 120.400 0.048 0.000 4.405 40 K HA -0.139 4.181 4.320 -0.000 0.000 0.287 40 K C -2.454 174.201 176.600 0.092 0.000 0.905 40 K CA -0.014 56.307 56.287 0.056 0.000 0.867 40 K CB -0.819 31.702 32.500 0.034 0.000 1.652 40 K HN 0.312 nan 8.250 nan 0.000 0.435 41 P HA 0.302 nan 4.420 nan 0.000 0.290 41 P C -0.795 176.656 177.300 0.252 0.000 1.276 41 P CA -0.453 62.824 63.100 0.295 0.000 0.808 41 P CB 1.816 33.743 31.700 0.377 0.000 0.966 42 V N 3.134 123.100 119.914 0.087 0.000 2.808 42 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 42 V C -0.569 174.991 176.094 -0.891 0.000 1.099 42 V CA -1.019 61.075 62.300 -0.343 0.000 0.920 42 V CB 2.374 34.089 31.823 -0.180 0.000 1.014 42 V HN 0.478 nan 8.190 nan 0.000 0.425 43 K N 4.940 124.514 120.400 -1.377 0.000 2.276 43 K HA 0.434 4.754 4.320 -0.000 0.000 0.283 43 K C 0.040 176.276 176.600 -0.607 0.000 1.044 43 K CA -0.346 55.074 56.287 -1.445 0.000 0.944 43 K CB 1.242 33.033 32.500 -1.182 0.000 1.012 43 K HN 0.755 nan 8.250 nan 0.000 0.472 44 L N 2.425 123.403 121.223 -0.409 0.000 2.347 44 L HA 0.309 4.649 4.340 -0.000 0.000 0.196 44 L C 0.446 177.256 176.870 -0.101 0.000 1.072 44 L CA 0.137 54.867 54.840 -0.183 0.000 0.817 44 L CB 0.380 42.384 42.059 -0.092 0.000 1.029 44 L HN 0.697 nan 8.230 nan 0.000 0.478 45 A N -1.129 121.654 122.820 -0.061 0.000 2.604 45 A HA 0.632 4.952 4.320 -0.000 0.000 0.295 45 A C -1.156 176.413 177.584 -0.025 0.000 1.067 45 A CA -0.290 51.741 52.037 -0.010 0.000 0.683 45 A CB 1.794 20.887 19.000 0.154 0.000 1.281 45 A HN -0.129 nan 8.150 nan 0.000 0.407 46 S N 0.477 116.054 115.700 -0.206 0.000 2.775 46 S HA 0.664 5.134 4.470 -0.000 0.000 0.277 46 S C -1.597 172.758 174.600 -0.408 0.000 1.156 46 S CA -0.289 57.816 58.200 -0.157 0.000 1.081 46 S CB 0.083 63.231 63.200 -0.086 0.000 1.054 46 S HN 0.766 nan 8.310 nan 0.000 0.482 47 H N 3.032 122.193 119.070 0.151 0.000 2.782 47 H HA 0.631 5.187 4.556 -0.000 0.000 0.347 47 H C 0.541 175.978 175.328 0.182 0.000 1.038 47 H CA -0.782 55.362 56.048 0.161 0.000 1.255 47 H CB 1.120 30.993 29.762 0.185 0.000 1.623 47 H HN 0.589 nan 8.280 nan 0.000 0.525 48 R N 1.004 121.624 120.500 0.200 0.000 3.853 48 R HA -0.228 4.112 4.340 -0.000 0.000 0.440 48 R C 0.925 177.173 176.300 -0.087 0.000 0.241 48 R CA 1.728 57.862 56.100 0.057 0.000 1.395 48 R CB -0.926 29.426 30.300 0.086 0.000 0.984 48 R HN 0.899 nan 8.270 nan 0.000 0.570 49 E N 2.031 122.016 120.200 -0.358 0.000 2.465 49 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 49 E C 0.058 176.415 176.600 -0.405 0.000 1.053 49 E CA 0.444 56.593 56.400 -0.418 0.000 0.869 49 E CB 0.043 29.441 29.700 -0.503 0.000 0.977 49 E HN 0.346 nan 8.360 nan 0.000 0.483 50 F N 1.709 121.714 119.950 0.092 0.000 2.334 50 F HA 0.325 4.852 4.527 -0.000 0.000 0.367 50 F C 0.176 176.043 175.800 0.113 0.000 1.115 50 F CA -0.708 57.356 58.000 0.106 0.000 1.116 50 F CB 1.635 40.713 39.000 0.131 0.000 1.230 50 F HN -0.314 nan 8.300 nan 0.000 0.484 51 T N 1.930 116.638 114.554 0.256 0.000 2.779 51 T HA 0.469 4.819 4.350 -0.000 0.000 0.280 51 T C -0.217 174.642 174.700 0.266 0.000 0.987 51 T CA -0.644 61.592 62.100 0.228 0.000 0.966 51 T CB 1.392 70.379 68.868 0.198 0.000 0.933 51 T HN 0.410 nan 8.240 nan 0.000 0.442 52 T N 3.160 117.864 114.554 0.250 0.000 2.812 52 T HA 0.486 4.836 4.350 -0.000 0.000 0.282 52 T C -1.133 173.708 174.700 0.235 0.000 0.990 52 T CA -0.637 61.601 62.100 0.230 0.000 0.960 52 T CB 0.758 69.714 68.868 0.147 0.000 0.948 52 T HN 0.465 nan 8.240 nan 0.000 0.438 53 W N 1.873 123.195 121.300 0.036 0.000 2.706 53 W HA 0.658 5.318 4.660 -0.000 0.000 0.346 53 W C 0.190 176.718 176.519 0.015 0.000 1.071 53 W CA -1.043 56.315 57.345 0.022 0.000 1.206 53 W CB 1.389 30.859 29.460 0.017 0.000 1.413 53 W HN 0.368 nan 8.180 nan 0.000 0.542 54 R N 1.855 122.461 120.500 0.176 0.000 2.562 54 R HA 0.858 5.198 4.340 -0.000 0.000 0.298 54 R C -0.804 175.579 176.300 0.139 0.000 0.961 54 R CA -0.400 55.767 56.100 0.111 0.000 0.881 54 R CB 1.407 31.724 30.300 0.028 0.000 1.159 54 R HN 0.622 nan 8.270 nan 0.000 0.450 55 A N 2.714 125.598 122.820 0.106 0.000 2.552 55 A HA 0.485 4.805 4.320 -0.000 0.000 0.288 55 A C -1.527 176.085 177.584 0.048 0.000 1.193 55 A CA -0.704 51.388 52.037 0.092 0.000 0.713 55 A CB 1.843 20.904 19.000 0.102 0.000 1.305 55 A HN 0.729 nan 8.150 nan 0.000 0.424 56 E N -0.339 119.884 120.200 0.037 0.000 2.210 56 E HA 0.569 4.919 4.350 -0.000 0.000 0.266 56 E C -2.150 174.458 176.600 0.012 0.000 0.883 56 E CA -0.581 55.831 56.400 0.019 0.000 0.761 56 E CB 1.700 31.409 29.700 0.016 0.000 1.156 56 E HN 0.453 nan 8.360 nan 0.000 0.412 57 L N 4.707 125.932 121.223 0.003 0.000 2.406 57 L HA 0.328 4.668 4.340 -0.000 0.000 0.270 57 L C -1.008 175.858 176.870 -0.006 0.000 0.982 57 L CA -0.035 54.803 54.840 -0.003 0.000 0.843 57 L CB 1.342 43.397 42.059 -0.007 0.000 1.225 57 L HN 0.644 nan 8.230 nan 0.000 0.412 58 D N 4.436 124.833 120.400 -0.006 0.000 2.751 58 D HA -0.202 4.438 4.640 -0.000 0.000 0.233 58 D C 1.118 177.415 176.300 -0.006 0.000 1.149 58 D CA 1.674 55.670 54.000 -0.007 0.000 0.682 58 D CB -0.872 39.922 40.800 -0.010 0.000 1.068 58 D HN 1.210 nan 8.370 nan 0.000 0.429 59 G N -0.954 107.844 108.800 -0.004 0.000 2.159 59 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 59 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 59 G C 0.128 175.025 174.900 -0.005 0.000 0.977 59 G CA 0.590 45.688 45.100 -0.004 0.000 0.652 59 G HN 0.391 nan 8.290 nan 0.000 0.531 60 K N 0.990 121.386 120.400 -0.007 0.000 2.292 60 K HA 0.470 4.790 4.320 -0.000 0.000 0.257 60 K C -2.821 173.775 176.600 -0.008 0.000 0.940 60 K CA -1.998 54.284 56.287 -0.010 0.000 0.811 60 K CB 3.031 35.523 32.500 -0.014 0.000 1.120 60 K HN 0.071 nan 8.250 nan 0.000 0.428 61 P HA 0.124 nan 4.420 nan 0.000 0.271 61 P C -0.476 176.818 177.300 -0.010 0.000 1.216 61 P CA -0.273 62.824 63.100 -0.005 0.000 0.771 61 P CB 0.797 32.492 31.700 -0.008 0.000 0.864 62 V N 4.546 124.460 119.914 0.001 0.000 2.876 62 V HA 0.383 4.503 4.120 -0.000 0.000 0.312 62 V C 0.160 176.264 176.094 0.017 0.000 1.085 62 V CA -0.810 61.487 62.300 -0.004 0.000 0.945 62 V CB 2.506 34.328 31.823 -0.003 0.000 1.017 62 V HN 0.401 nan 8.190 nan 0.000 0.428 63 I N 3.476 124.051 120.570 0.007 0.000 2.460 63 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 63 I C -0.340 175.812 176.117 0.059 0.000 0.989 63 I CA -0.541 60.783 61.300 0.039 0.000 1.173 63 I CB 1.962 39.972 38.000 0.018 0.000 1.338 63 I HN 0.281 nan 8.210 nan 0.000 0.456 64 V N 5.356 125.335 119.914 0.109 0.000 2.444 64 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 64 V C -0.422 175.764 176.094 0.152 0.000 1.022 64 V CA -0.507 61.861 62.300 0.112 0.000 0.850 64 V CB 1.963 33.843 31.823 0.095 0.000 0.992 64 V HN 0.888 nan 8.190 nan 0.000 0.426 65 C N 5.111 124.496 119.300 0.142 0.000 2.551 65 C HA 0.712 5.172 4.460 -0.000 0.000 0.332 65 C C 0.491 175.588 174.990 0.178 0.000 1.139 65 C CA -0.382 58.741 59.018 0.175 0.000 1.328 65 C CB 1.097 28.938 27.740 0.169 0.000 1.903 65 C HN 1.036 nan 8.230 nan 0.000 0.459 66 S N 3.371 119.186 115.700 0.193 0.000 2.565 66 S HA 0.388 4.858 4.470 -0.000 0.000 0.276 66 S C 0.919 175.671 174.600 0.253 0.000 1.326 66 S CA 0.385 58.684 58.200 0.165 0.000 1.045 66 S CB 1.392 64.656 63.200 0.106 0.000 0.918 66 S HN 1.044 nan 8.310 nan 0.000 0.505 67 T N -0.691 113.971 114.554 0.180 0.000 3.015 67 T HA 0.524 4.874 4.350 -0.000 0.000 0.250 67 T C 1.187 175.944 174.700 0.095 0.000 1.057 67 T CA 0.346 62.583 62.100 0.228 0.000 1.066 67 T CB -0.894 68.056 68.868 0.137 0.000 0.959 67 T HN 1.988 nan 8.240 nan 0.000 0.488 68 G N 1.336 110.131 108.800 -0.008 0.000 2.757 68 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.638 68 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.638 68 G C -0.687 174.193 174.900 -0.034 0.000 1.344 68 G CA -0.604 44.449 45.100 -0.080 0.000 0.855 68 G HN 0.614 nan 8.290 nan 0.000 0.537 69 I N 2.157 122.698 120.570 -0.047 0.000 2.471 69 I HA 0.508 4.678 4.170 -0.000 0.000 0.286 69 I C 1.140 177.248 176.117 -0.015 0.000 1.079 69 I CA 1.514 62.798 61.300 -0.026 0.000 1.398 69 I CB 0.693 38.670 38.000 -0.039 0.000 1.403 69 I HN 2.052 nan 8.210 nan 0.000 0.530 70 G N 3.887 112.688 108.800 0.001 0.000 2.650 70 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 70 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 70 G C 0.524 175.429 174.900 0.007 0.000 1.205 70 G CA -0.495 44.608 45.100 0.004 0.000 0.781 70 G HN 0.937 nan 8.290 nan 0.000 0.648 71 G N 0.528 109.330 108.800 0.004 0.000 2.418 71 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 71 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 71 G C 0.153 175.057 174.900 0.007 0.000 1.158 71 G CA 2.051 47.153 45.100 0.003 0.000 0.771 71 G HN 0.687 nan 8.290 nan 0.000 0.545 72 P HA -0.146 nan 4.420 nan 0.000 0.214 72 P C 2.444 179.764 177.300 0.034 0.000 1.163 72 P CA 2.460 65.557 63.100 -0.005 0.000 0.889 72 P CB -0.243 31.448 31.700 -0.015 0.000 0.790 73 S N -2.327 113.407 115.700 0.057 0.000 2.428 73 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 73 S C 1.896 176.621 174.600 0.208 0.000 1.014 73 S CA 1.570 59.864 58.200 0.157 0.000 0.957 73 S CB -1.850 61.397 63.200 0.079 0.000 0.784 73 S HN 0.090 nan 8.310 nan 0.000 0.499 74 T N 3.106 117.722 114.554 0.103 0.000 2.746 74 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 74 T C 2.320 177.019 174.700 -0.002 0.000 1.039 74 T CA 1.751 63.886 62.100 0.058 0.000 1.142 74 T CB -0.675 68.198 68.868 0.009 0.000 0.866 74 T HN 0.789 nan 8.240 nan 0.000 0.444 75 S N 1.247 116.954 115.700 0.012 0.000 2.402 75 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 75 S C 2.058 176.669 174.600 0.018 0.000 1.021 75 S CA 0.699 58.914 58.200 0.025 0.000 0.974 75 S CB -0.719 62.582 63.200 0.169 0.000 0.800 75 S HN 0.488 nan 8.310 nan 0.000 0.484 76 I N 2.097 122.665 120.570 -0.004 0.000 2.233 76 I HA -0.076 4.094 4.170 -0.000 0.000 0.243 76 I C 3.083 179.098 176.117 -0.169 0.000 1.093 76 I CA 1.073 62.316 61.300 -0.095 0.000 1.380 76 I CB -0.632 37.248 38.000 -0.200 0.000 1.067 76 I HN 0.416 nan 8.210 nan 0.000 0.413 77 A N 0.383 123.101 122.820 -0.170 0.000 1.902 77 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 77 A C 2.413 179.954 177.584 -0.072 0.000 1.181 77 A CA 1.748 53.678 52.037 -0.179 0.000 0.623 77 A CB -0.940 18.065 19.000 0.009 0.000 0.818 77 A HN 0.236 nan 8.150 nan 0.000 0.443 78 V N 0.141 119.980 119.914 -0.124 0.000 2.307 78 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 78 V C 2.621 178.636 176.094 -0.130 0.000 1.045 78 V CA 2.392 64.523 62.300 -0.282 0.000 1.024 78 V CB -0.734 30.747 31.823 -0.569 0.000 0.651 78 V HN 0.753 nan 8.190 nan 0.000 0.449 79 E N 0.984 121.137 120.200 -0.078 0.000 2.051 79 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 79 E C 2.069 178.686 176.600 0.029 0.000 0.991 79 E CA 1.939 58.342 56.400 0.003 0.000 0.799 79 E CB -0.291 29.445 29.700 0.059 0.000 0.748 79 E HN 0.674 nan 8.360 nan 0.000 0.449 80 E N -0.376 119.826 120.200 0.005 0.000 2.216 80 E HA -0.051 4.299 4.350 -0.000 0.000 0.192 80 E C 2.153 178.765 176.600 0.019 0.000 0.988 80 E CA 0.569 56.967 56.400 -0.004 0.000 0.834 80 E CB -0.015 29.661 29.700 -0.039 0.000 0.772 80 E HN 0.305 nan 8.360 nan 0.000 0.479 81 L N 0.431 121.699 121.223 0.074 0.000 2.109 81 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 81 L C 2.499 179.459 176.870 0.149 0.000 1.086 81 L CA 0.799 55.718 54.840 0.132 0.000 0.760 81 L CB -0.257 41.962 42.059 0.267 0.000 0.910 81 L HN 0.124 nan 8.230 nan 0.000 0.437 82 A N -0.658 122.293 122.820 0.218 0.000 1.933 82 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 82 A C 2.187 179.817 177.584 0.077 0.000 1.175 82 A CA 1.376 53.522 52.037 0.181 0.000 0.628 82 A CB -0.410 18.701 19.000 0.186 0.000 0.814 82 A HN 0.453 nan 8.150 nan 0.000 0.444 83 Q N -0.681 119.148 119.800 0.049 0.000 2.170 83 Q HA -0.063 4.277 4.340 -0.000 0.000 0.203 83 Q C 1.544 177.542 176.000 -0.004 0.000 0.976 83 Q CA 1.216 57.026 55.803 0.011 0.000 0.858 83 Q CB -0.240 28.489 28.738 -0.016 0.000 0.907 83 Q HN 0.683 nan 8.270 nan 0.000 0.433 84 L N -1.381 119.843 121.223 0.001 0.000 2.591 84 L HA 0.153 4.493 4.340 -0.000 0.000 0.228 84 L C 1.117 177.980 176.870 -0.012 0.000 1.133 84 L CA 0.474 55.308 54.840 -0.011 0.000 0.880 84 L CB 0.343 42.395 42.059 -0.012 0.000 1.033 84 L HN 0.386 nan 8.230 nan 0.000 0.450 85 G N -0.405 108.393 108.800 -0.004 0.000 2.192 85 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.193 85 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.193 85 G C 0.217 175.092 174.900 -0.043 0.000 0.999 85 G CA -0.723 44.367 45.100 -0.017 0.000 0.659 85 G HN 0.057 nan 8.290 nan 0.000 0.503 86 I N 1.169 121.703 120.570 -0.061 0.000 2.556 86 I HA 0.323 4.493 4.170 -0.000 0.000 0.284 86 I C 1.299 177.300 176.117 -0.192 0.000 1.114 86 I CA 0.202 61.383 61.300 -0.199 0.000 1.418 86 I CB 1.041 38.841 38.000 -0.333 0.000 1.394 86 I HN 0.086 nan 8.210 nan 0.000 0.552 87 R N 2.951 123.307 120.500 -0.240 0.000 2.453 87 R HA 0.192 4.532 4.340 -0.000 0.000 0.233 87 R C -0.178 176.045 176.300 -0.129 0.000 0.895 87 R CA 0.257 56.296 56.100 -0.101 0.000 1.028 87 R CB 0.574 30.848 30.300 -0.044 0.000 1.255 87 R HN 0.538 nan 8.270 nan 0.000 0.571 88 T N 1.217 115.568 114.554 -0.337 0.000 2.848 88 T HA 0.593 4.943 4.350 -0.000 0.000 0.285 88 T C -0.941 173.490 174.700 -0.448 0.000 0.995 88 T CA -0.304 61.662 62.100 -0.224 0.000 0.970 88 T CB 1.354 70.149 68.868 -0.121 0.000 0.976 88 T HN -0.168 nan 8.240 nan 0.000 0.441 89 F N 2.385 122.331 119.950 -0.007 0.000 2.493 89 F HA 0.613 5.140 4.527 0.000 0.000 0.329 89 F C -0.330 175.467 175.800 -0.006 0.000 1.126 89 F CA -1.067 56.929 58.000 -0.006 0.000 0.937 89 F CB 1.432 40.424 39.000 -0.012 0.000 1.146 89 F HN 0.214 nan 8.300 nan 0.000 0.442 90 L N 4.002 125.311 121.223 0.145 0.000 2.343 90 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 90 L C -0.313 176.609 176.870 0.086 0.000 0.996 90 L CA -0.708 54.184 54.840 0.086 0.000 0.831 90 L CB 2.061 44.141 42.059 0.035 0.000 1.232 90 L HN 0.582 nan 8.230 nan 0.000 0.413 91 R N 3.996 124.539 120.500 0.071 0.000 2.368 91 R HA 0.640 4.980 4.340 -0.000 0.000 0.302 91 R C -1.145 175.177 176.300 0.037 0.000 1.002 91 R CA -0.400 55.733 56.100 0.057 0.000 0.929 91 R CB 1.434 31.762 30.300 0.046 0.000 1.073 91 R HN 0.584 nan 8.270 nan 0.000 0.464 92 I N 3.441 124.030 120.570 0.033 0.000 2.545 92 I HA 0.705 4.875 4.170 -0.000 0.000 0.292 92 I C -0.856 175.275 176.117 0.022 0.000 1.040 92 I CA -0.257 61.057 61.300 0.024 0.000 1.068 92 I CB 1.999 40.009 38.000 0.016 0.000 1.251 92 I HN 0.887 nan 8.210 nan 0.000 0.424 93 G N 3.888 112.702 108.800 0.022 0.000 2.606 93 G HA2 0.509 4.469 3.960 -0.000 0.000 0.300 93 G HA3 0.509 4.469 3.960 -0.000 0.000 0.300 93 G C -1.065 173.849 174.900 0.024 0.000 1.360 93 G CA -0.259 44.854 45.100 0.022 0.000 0.783 93 G HN 0.635 nan 8.290 nan 0.000 0.484 94 T N -2.538 112.033 114.554 0.027 0.000 2.943 94 T HA 0.771 5.121 4.350 -0.000 0.000 0.284 94 T C -0.144 174.582 174.700 0.043 0.000 1.015 94 T CA -0.290 61.829 62.100 0.032 0.000 1.042 94 T CB 2.051 70.938 68.868 0.031 0.000 1.055 94 T HN 1.062 nan 8.240 nan 0.000 0.500 95 T N -0.565 114.013 114.554 0.041 0.000 2.821 95 T HA 0.661 5.011 4.350 -0.000 0.000 0.306 95 T C -0.748 173.976 174.700 0.040 0.000 1.313 95 T CA -0.438 61.689 62.100 0.045 0.000 1.012 95 T CB 1.361 70.247 68.868 0.029 0.000 1.298 95 T HN 1.164 nan 8.240 nan 0.000 0.502 96 G N 1.337 110.164 108.800 0.045 0.000 2.422 96 G HA2 0.666 4.626 3.960 -0.000 0.000 0.317 96 G HA3 0.666 4.626 3.960 -0.000 0.000 0.317 96 G C -0.169 174.746 174.900 0.024 0.000 1.210 96 G CA -0.223 44.899 45.100 0.036 0.000 0.930 96 G HN 0.953 nan 8.290 nan 0.000 0.468 97 A N 2.076 124.889 122.820 -0.012 0.000 2.371 97 A HA 0.585 4.905 4.320 -0.000 0.000 0.257 97 A C 1.040 178.596 177.584 -0.045 0.000 1.089 97 A CA -0.481 51.521 52.037 -0.059 0.000 0.794 97 A CB 0.310 19.250 19.000 -0.099 0.000 1.029 97 A HN 1.255 nan 8.150 nan 0.000 0.488 98 I N -2.138 118.384 120.570 -0.079 0.000 4.154 98 I HA 0.242 4.412 4.170 -0.000 0.000 0.334 98 I C -0.088 176.000 176.117 -0.049 0.000 1.371 98 I CA -0.302 60.974 61.300 -0.041 0.000 1.110 98 I CB 0.193 38.162 38.000 -0.052 0.000 1.085 98 I HN 0.319 nan 8.210 nan 0.000 0.398 99 Q N 2.050 121.784 119.800 -0.110 0.000 2.256 99 Q HA 0.373 4.713 4.340 -0.000 0.000 0.257 99 Q C -1.924 173.999 176.000 -0.129 0.000 0.936 99 Q CA -1.916 53.821 55.803 -0.109 0.000 0.903 99 Q CB 1.884 30.497 28.738 -0.207 0.000 1.263 99 Q HN -0.019 nan 8.270 nan 0.000 0.440 100 P HA -0.156 nan 4.420 nan 0.000 0.220 100 P C 0.728 178.030 177.300 0.003 0.000 1.148 100 P CA 1.476 64.579 63.100 0.004 0.000 0.803 100 P CB 0.116 31.846 31.700 0.050 0.000 0.782 101 H N -2.417 116.620 119.070 -0.056 0.000 2.548 101 H HA 0.205 4.761 4.556 -0.000 0.000 0.268 101 H C 0.597 175.875 175.328 -0.085 0.000 0.975 101 H CA -0.144 55.873 56.048 -0.052 0.000 1.195 101 H CB -0.854 28.881 29.762 -0.045 0.000 1.397 101 H HN 0.039 nan 8.280 nan 0.000 0.572 102 I N 2.663 122.884 120.570 -0.581 0.000 2.352 102 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 102 I C -0.261 175.759 176.117 -0.162 0.000 1.036 102 I CA -0.507 60.523 61.300 -0.450 0.000 1.336 102 I CB 0.714 38.355 38.000 -0.598 0.000 1.407 102 I HN 0.326 nan 8.210 nan 0.000 0.497 103 N N 4.860 123.533 118.700 -0.045 0.000 2.477 103 N HA 0.365 5.105 4.740 -0.000 0.000 0.284 103 N C -0.635 174.868 175.510 -0.012 0.000 1.182 103 N CA -0.637 52.403 53.050 -0.017 0.000 0.949 103 N CB 1.843 40.336 38.487 0.010 0.000 1.204 103 N HN 0.142 nan 8.380 nan 0.000 0.526 104 V N 0.752 120.658 119.914 -0.013 0.000 2.529 104 V HA 0.297 4.417 4.120 -0.000 0.000 0.292 104 V C 1.433 177.514 176.094 -0.022 0.000 1.028 104 V CA 1.172 63.464 62.300 -0.013 0.000 1.074 104 V CB 0.041 31.858 31.823 -0.010 0.000 0.958 104 V HN 1.057 nan 8.190 nan 0.000 0.481 105 G N 3.751 112.534 108.800 -0.028 0.000 2.218 105 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 105 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 105 G C -0.073 174.790 174.900 -0.062 0.000 0.994 105 G CA -0.112 44.950 45.100 -0.063 0.000 0.637 105 G HN 0.645 nan 8.290 nan 0.000 0.505 106 D N 0.232 120.628 120.400 -0.007 0.000 2.357 106 D HA 0.502 5.141 4.640 -0.000 0.000 0.242 106 D C 0.577 176.906 176.300 0.049 0.000 1.153 106 D CA 0.126 54.147 54.000 0.035 0.000 0.918 106 D CB 1.711 42.589 40.800 0.129 0.000 1.181 106 D HN 0.232 nan 8.370 nan 0.000 0.435 107 V N 1.593 121.542 119.914 0.059 0.000 2.513 107 V HA 0.424 4.544 4.120 -0.000 0.000 0.299 107 V C 0.003 176.140 176.094 0.071 0.000 1.035 107 V CA -0.775 61.563 62.300 0.062 0.000 0.889 107 V CB 1.349 33.212 31.823 0.068 0.000 0.988 107 V HN 0.264 nan 8.190 nan 0.000 0.440 108 L N 4.656 125.916 121.223 0.063 0.000 2.341 108 L HA 0.702 5.042 4.340 -0.000 0.000 0.278 108 L C -0.760 176.134 176.870 0.039 0.000 1.005 108 L CA -0.832 54.047 54.840 0.066 0.000 0.818 108 L CB 2.049 44.139 42.059 0.052 0.000 1.259 108 L HN 0.320 nan 8.230 nan 0.000 0.418 109 V N 1.407 121.344 119.914 0.037 0.000 2.384 109 V HA 0.322 4.442 4.120 -0.000 0.000 0.287 109 V C 0.157 176.264 176.094 0.022 0.000 1.020 109 V CA -0.378 61.935 62.300 0.022 0.000 0.850 109 V CB 1.807 33.637 31.823 0.011 0.000 0.987 109 V HN 0.758 nan 8.190 nan 0.000 0.436 110 T N 3.638 118.200 114.554 0.014 0.000 2.749 110 T HA 0.192 4.542 4.350 -0.000 0.000 0.295 110 T C 1.358 176.067 174.700 0.015 0.000 0.936 110 T CA 0.180 62.286 62.100 0.009 0.000 1.060 110 T CB 1.175 70.044 68.868 0.001 0.000 0.904 110 T HN 0.962 nan 8.240 nan 0.000 0.500 111 T N 1.186 115.751 114.554 0.018 0.000 2.809 111 T HA 0.413 4.763 4.350 -0.000 0.000 0.260 111 T C 0.792 175.504 174.700 0.020 0.000 1.039 111 T CA 0.325 62.442 62.100 0.028 0.000 1.141 111 T CB 0.127 69.015 68.868 0.035 0.000 0.869 111 T HN 0.729 nan 8.240 nan 0.000 0.437 112 A N -0.062 122.761 122.820 0.004 0.000 2.610 112 A HA 0.696 5.016 4.320 -0.000 0.000 0.291 112 A C -1.017 176.552 177.584 -0.025 0.000 1.086 112 A CA -0.840 51.194 52.037 -0.005 0.000 0.677 112 A CB 1.469 20.464 19.000 -0.009 0.000 1.278 112 A HN 0.223 nan 8.150 nan 0.000 0.414 113 S N -0.340 115.342 115.700 -0.029 0.000 2.536 113 S HA 0.590 5.060 4.470 -0.000 0.000 0.298 113 S C -0.458 174.095 174.600 -0.079 0.000 1.083 113 S CA -0.538 57.627 58.200 -0.058 0.000 0.995 113 S CB 1.700 64.876 63.200 -0.039 0.000 1.058 113 S HN 0.849 nan 8.310 nan 0.000 0.488 114 V N 3.245 123.063 119.914 -0.159 0.000 2.470 114 V HA 0.209 4.329 4.120 -0.000 0.000 0.276 114 V C 0.569 176.587 176.094 -0.127 0.000 1.040 114 V CA -0.069 62.103 62.300 -0.214 0.000 1.008 114 V CB -0.010 31.498 31.823 -0.524 0.000 0.990 114 V HN 0.693 nan 8.190 nan 0.000 0.477 115 R N 5.309 125.785 120.500 -0.039 0.000 2.608 115 R HA 0.324 4.664 4.340 -0.000 0.000 0.277 115 R C 0.009 176.357 176.300 0.078 0.000 1.341 115 R CA -0.110 56.008 56.100 0.031 0.000 1.199 115 R CB 0.048 30.389 30.300 0.068 0.000 1.156 115 R HN 0.676 nan 8.270 nan 0.000 0.558 116 L N 2.186 123.462 121.223 0.090 0.000 2.912 116 L HA 0.170 4.510 4.340 -0.000 0.000 0.240 116 L C 0.180 177.149 176.870 0.165 0.000 1.262 116 L CA -0.334 54.629 54.840 0.205 0.000 1.058 116 L CB -0.660 41.573 42.059 0.290 0.000 1.383 116 L HN 0.497 nan 8.230 nan 0.000 0.512 117 D N -1.223 119.246 120.400 0.114 0.000 2.525 117 D HA 0.332 4.972 4.640 -0.000 0.000 0.249 117 D C 0.710 177.061 176.300 0.084 0.000 1.072 117 D CA -0.385 53.665 54.000 0.082 0.000 1.067 117 D CB 1.943 42.775 40.800 0.053 0.000 1.282 117 D HN -0.068 nan 8.370 nan 0.000 0.587 118 G N -1.088 107.743 108.800 0.052 0.000 2.724 118 G HA2 0.232 4.192 3.960 -0.000 0.000 0.205 118 G HA3 0.232 4.192 3.960 -0.000 0.000 0.205 118 G C 1.279 176.170 174.900 -0.014 0.000 1.112 118 G CA 0.588 45.718 45.100 0.049 0.000 0.793 118 G HN 0.614 nan 8.290 nan 0.000 0.526 119 A N 1.758 124.526 122.820 -0.086 0.000 1.969 119 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 119 A C 2.675 180.318 177.584 0.099 0.000 1.169 119 A CA 2.360 54.295 52.037 -0.170 0.000 0.635 119 A CB -0.676 18.286 19.000 -0.063 0.000 0.810 119 A HN 0.713 nan 8.150 nan 0.000 0.445 120 S N 0.290 116.081 115.700 0.151 0.000 2.400 120 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 120 S C 1.748 176.497 174.600 0.248 0.000 1.025 120 S CA 1.515 59.849 58.200 0.223 0.000 0.993 120 S CB -0.772 62.509 63.200 0.136 0.000 0.808 120 S HN 0.454 nan 8.310 nan 0.000 0.478 121 L N 0.771 122.120 121.223 0.211 0.000 2.362 121 L HA -0.019 4.321 4.340 -0.000 0.000 0.219 121 L C 2.406 179.376 176.870 0.167 0.000 1.134 121 L CA 1.157 56.109 54.840 0.187 0.000 0.807 121 L CB -0.720 41.446 42.059 0.178 0.000 0.927 121 L HN 0.501 nan 8.230 nan 0.000 0.447 122 H N -1.792 117.232 119.070 -0.076 0.000 2.555 122 H HA 0.003 4.559 4.556 -0.000 0.000 0.269 122 H C 1.338 176.351 175.328 -0.525 0.000 0.988 122 H CA 0.617 56.482 56.048 -0.306 0.000 1.178 122 H CB 0.378 29.886 29.762 -0.423 0.000 1.373 122 H HN 0.357 nan 8.280 nan 0.000 0.588 123 F N -0.303 119.677 119.950 0.050 0.000 2.619 123 F HA 0.420 4.947 4.527 -0.000 0.000 0.281 123 F C 0.881 176.604 175.800 -0.128 0.000 1.065 123 F CA -0.020 57.953 58.000 -0.045 0.000 1.304 123 F CB 1.001 39.962 39.000 -0.066 0.000 1.059 123 F HN -0.044 nan 8.300 nan 0.000 0.648 124 A N 0.408 123.261 122.820 0.055 0.000 2.574 124 A HA 0.626 4.946 4.320 -0.000 0.000 0.297 124 A C -2.763 174.842 177.584 0.036 0.000 1.062 124 A CA -1.468 50.523 52.037 -0.077 0.000 0.686 124 A CB 0.657 19.425 19.000 -0.386 0.000 1.285 124 A HN -0.176 nan 8.150 nan 0.000 0.403 125 P HA 0.097 nan 4.420 nan 0.000 0.271 125 P C 0.834 178.217 177.300 0.137 0.000 1.233 125 P CA -0.305 62.847 63.100 0.086 0.000 0.789 125 P CB 0.655 32.402 31.700 0.078 0.000 0.951 126 L N 1.580 122.872 121.223 0.116 0.000 2.127 126 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 126 L C 2.311 179.261 176.870 0.133 0.000 1.089 126 L CA 1.862 56.776 54.840 0.123 0.000 0.757 126 L CB -1.328 40.790 42.059 0.098 0.000 0.899 126 L HN 0.466 nan 8.230 nan 0.000 0.434 127 E N -1.162 119.115 120.200 0.128 0.000 2.265 127 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 127 E C 0.802 177.479 176.600 0.127 0.000 0.996 127 E CA 0.198 56.663 56.400 0.109 0.000 0.832 127 E CB -0.769 28.985 29.700 0.090 0.000 0.756 127 E HN 0.400 nan 8.360 nan 0.000 0.491 128 F N 4.224 124.198 119.950 0.039 0.000 2.495 128 F HA 0.193 4.720 4.527 -0.000 0.000 0.365 128 F C -1.955 173.865 175.800 0.033 0.000 1.090 128 F CA -2.515 55.507 58.000 0.037 0.000 1.235 128 F CB 0.645 39.672 39.000 0.046 0.000 1.119 128 F HN -0.146 nan 8.300 nan 0.000 0.562 129 P HA 0.158 nan 4.420 nan 0.000 0.280 129 P C -1.234 176.086 177.300 0.032 0.000 1.244 129 P CA -0.419 62.603 63.100 -0.130 0.000 0.784 129 P CB 1.237 32.794 31.700 -0.238 0.000 0.913 130 A N 3.841 126.706 122.820 0.075 0.000 3.063 130 A HA 0.270 4.590 4.320 -0.000 0.000 0.263 130 A C 0.254 177.866 177.584 0.047 0.000 1.736 130 A CA -0.349 51.744 52.037 0.093 0.000 1.408 130 A CB -0.919 18.119 19.000 0.063 0.000 1.108 130 A HN 0.462 nan 8.150 nan 0.000 0.621 131 V N 1.539 121.481 119.914 0.046 0.000 2.539 131 V HA 0.699 4.819 4.120 -0.000 0.000 0.292 131 V C 0.628 176.752 176.094 0.050 0.000 1.045 131 V CA -0.187 62.129 62.300 0.026 0.000 0.945 131 V CB 1.423 33.240 31.823 -0.011 0.000 0.993 131 V HN 0.868 nan 8.190 nan 0.000 0.464 132 A N 4.170 127.018 122.820 0.047 0.000 2.304 132 A HA 0.423 4.743 4.320 -0.000 0.000 0.271 132 A C -0.006 177.625 177.584 0.079 0.000 1.091 132 A CA -0.327 51.743 52.037 0.055 0.000 0.812 132 A CB 0.251 19.276 19.000 0.042 0.000 1.056 132 A HN 1.011 nan 8.150 nan 0.000 0.489 133 D N 0.020 120.469 120.400 0.081 0.000 2.424 133 D HA 0.113 4.753 4.640 -0.000 0.000 0.244 133 D C 0.698 177.071 176.300 0.122 0.000 1.134 133 D CA 0.091 54.154 54.000 0.105 0.000 0.881 133 D CB 0.170 41.022 40.800 0.086 0.000 1.191 133 D HN 0.407 nan 8.370 nan 0.000 0.445 134 F N 2.742 122.702 119.950 0.015 0.000 2.146 134 F HA -0.084 4.443 4.527 0.000 0.000 0.298 134 F C 1.826 177.632 175.800 0.010 0.000 1.096 134 F CA 1.262 59.268 58.000 0.010 0.000 1.275 134 F CB 0.174 39.178 39.000 0.007 0.000 1.008 134 F HN 0.519 nan 8.300 nan 0.000 0.480 135 E N -0.540 119.617 120.200 -0.072 0.000 2.106 135 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 135 E C 2.313 178.822 176.600 -0.152 0.000 0.984 135 E CA 1.349 57.651 56.400 -0.162 0.000 0.806 135 E CB -0.366 29.325 29.700 -0.014 0.000 0.750 135 E HN 0.455 nan 8.360 nan 0.000 0.458 136 C N 0.307 119.562 119.300 -0.075 0.000 2.446 136 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 136 C C 2.855 177.798 174.990 -0.079 0.000 1.275 136 C CA 1.001 59.988 59.018 -0.052 0.000 1.727 136 C CB -0.841 26.899 27.740 -0.001 0.000 2.010 136 C HN 0.496 nan 8.230 nan 0.000 0.486 137 T N 0.700 115.198 114.554 -0.094 0.000 2.746 137 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 137 T C 1.795 176.400 174.700 -0.159 0.000 1.039 137 T CA 2.171 64.214 62.100 -0.095 0.000 1.142 137 T CB -0.527 68.309 68.868 -0.053 0.000 0.866 137 T HN 0.593 nan 8.240 nan 0.000 0.444 138 T N 2.021 116.393 114.554 -0.303 0.000 2.746 138 T HA -0.032 4.318 4.350 -0.000 0.000 0.267 138 T C 2.388 176.980 174.700 -0.180 0.000 1.039 138 T CA 1.170 63.080 62.100 -0.316 0.000 1.142 138 T CB -0.507 68.034 68.868 -0.544 0.000 0.866 138 T HN 0.437 nan 8.240 nan 0.000 0.444 139 A N 0.861 123.590 122.820 -0.152 0.000 1.969 139 A HA 0.101 4.421 4.320 -0.000 0.000 0.218 139 A C 2.269 179.810 177.584 -0.071 0.000 1.169 139 A CA 0.985 52.964 52.037 -0.096 0.000 0.635 139 A CB -0.694 18.258 19.000 -0.079 0.000 0.810 139 A HN 0.462 nan 8.150 nan 0.000 0.445 140 L N -0.780 120.403 121.223 -0.067 0.000 2.109 140 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 140 L C 2.472 179.316 176.870 -0.042 0.000 1.086 140 L CA 0.776 55.589 54.840 -0.045 0.000 0.760 140 L CB -0.345 41.695 42.059 -0.032 0.000 0.910 140 L HN 0.233 nan 8.230 nan 0.000 0.437 141 V N -0.463 119.420 119.914 -0.052 0.000 2.358 141 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 141 V C 2.336 178.404 176.094 -0.043 0.000 1.047 141 V CA 1.633 63.907 62.300 -0.043 0.000 1.035 141 V CB -0.382 31.414 31.823 -0.045 0.000 0.658 141 V HN 0.423 nan 8.190 nan 0.000 0.452 142 E N 0.066 120.234 120.200 -0.053 0.000 2.106 142 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 142 E C 2.305 178.880 176.600 -0.041 0.000 0.984 142 E CA 1.198 57.570 56.400 -0.046 0.000 0.806 142 E CB -0.220 29.448 29.700 -0.054 0.000 0.750 142 E HN 0.592 nan 8.360 nan 0.000 0.458 143 A N 1.179 123.972 122.820 -0.044 0.000 1.969 143 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 143 A C 2.316 179.874 177.584 -0.044 0.000 1.169 143 A CA 1.408 53.418 52.037 -0.044 0.000 0.635 143 A CB -0.360 18.613 19.000 -0.044 0.000 0.810 143 A HN 0.285 nan 8.150 nan 0.000 0.445 144 A N -0.398 122.400 122.820 -0.036 0.000 1.930 144 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 144 A C 2.333 179.903 177.584 -0.023 0.000 1.175 144 A CA 2.391 54.412 52.037 -0.027 0.000 0.627 144 A CB -0.716 18.274 19.000 -0.016 0.000 0.815 144 A HN 0.644 nan 8.150 nan 0.000 0.443 145 K N -0.603 119.781 120.400 -0.026 0.000 2.228 145 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 145 K C 2.290 178.876 176.600 -0.023 0.000 1.051 145 K CA 1.663 57.937 56.287 -0.022 0.000 0.960 145 K CB -1.079 31.407 32.500 -0.023 0.000 0.743 145 K HN 0.479 nan 8.250 nan 0.000 0.458 146 S N 0.678 116.360 115.700 -0.030 0.000 2.355 146 S HA -0.094 4.376 4.470 -0.000 0.000 0.222 146 S C 2.030 176.608 174.600 -0.036 0.000 1.031 146 S CA 1.578 59.759 58.200 -0.032 0.000 0.993 146 S CB -0.397 62.781 63.200 -0.036 0.000 0.859 146 S HN 0.701 nan 8.310 nan 0.000 0.453 147 I N -1.176 119.364 120.570 -0.051 0.000 3.226 147 I HA 0.428 4.598 4.170 -0.000 0.000 0.277 147 I C 0.859 176.953 176.117 -0.038 0.000 1.243 147 I CA 0.530 61.788 61.300 -0.070 0.000 1.459 147 I CB -0.511 37.405 38.000 -0.140 0.000 1.093 147 I HN 0.300 nan 8.210 nan 0.000 0.453 148 G N 1.188 109.981 108.800 -0.011 0.000 3.129 148 G HA2 0.273 4.233 3.960 -0.000 0.000 0.385 148 G HA3 0.273 4.233 3.960 -0.000 0.000 0.385 148 G C -0.412 174.540 174.900 0.087 0.000 1.046 148 G CA -0.230 44.884 45.100 0.024 0.000 0.933 148 G HN 1.060 nan 8.290 nan 0.000 0.424 149 A N 1.800 124.665 122.820 0.076 0.000 2.566 149 A HA 0.953 5.273 4.320 -0.000 0.000 0.292 149 A C 0.181 177.773 177.584 0.013 0.000 1.112 149 A CA -0.000 52.106 52.037 0.116 0.000 0.707 149 A CB 1.368 20.490 19.000 0.204 0.000 1.302 149 A HN 1.365 nan 8.150 nan 0.000 0.409 150 T N 2.643 117.186 114.554 -0.019 0.000 2.738 150 T HA 0.484 4.834 4.350 -0.000 0.000 0.294 150 T C -0.124 174.475 174.700 -0.169 0.000 0.914 150 T CA 0.414 62.457 62.100 -0.095 0.000 1.052 150 T CB -0.249 68.582 68.868 -0.061 0.000 0.897 150 T HN 0.601 nan 8.240 nan 0.000 0.522 151 T N 4.328 118.729 114.554 -0.254 0.000 2.829 151 T HA 0.423 4.773 4.350 -0.000 0.000 0.280 151 T C -0.525 173.925 174.700 -0.416 0.000 0.999 151 T CA -0.856 61.108 62.100 -0.226 0.000 0.983 151 T CB 1.024 69.838 68.868 -0.090 0.000 0.968 151 T HN 0.528 nan 8.240 nan 0.000 0.446 152 H N 0.917 120.001 119.070 0.023 0.000 2.529 152 H HA 0.545 5.101 4.556 -0.000 0.000 0.348 152 H C -0.931 174.411 175.328 0.023 0.000 1.079 152 H CA -0.585 55.483 56.048 0.034 0.000 1.198 152 H CB 1.865 31.648 29.762 0.035 0.000 1.521 152 H HN 0.305 nan 8.280 nan 0.000 0.514 153 V N 2.010 122.004 119.914 0.133 0.000 2.417 153 V HA 0.751 4.871 4.120 -0.000 0.000 0.291 153 V C 0.607 176.746 176.094 0.075 0.000 1.024 153 V CA -0.268 62.079 62.300 0.079 0.000 0.861 153 V CB 1.281 33.134 31.823 0.050 0.000 0.985 153 V HN 1.089 nan 8.190 nan 0.000 0.436 154 G N 3.019 111.850 108.800 0.051 0.000 2.441 154 G HA2 0.415 4.375 3.960 -0.000 0.000 0.225 154 G HA3 0.415 4.375 3.960 -0.000 0.000 0.225 154 G C -1.467 173.437 174.900 0.008 0.000 1.200 154 G CA -0.343 44.777 45.100 0.034 0.000 0.947 154 G HN 0.555 nan 8.290 nan 0.000 0.484 155 V N 0.881 120.788 119.914 -0.011 0.000 2.481 155 V HA 0.678 4.798 4.120 -0.000 0.000 0.286 155 V C 0.138 176.184 176.094 -0.080 0.000 1.042 155 V CA -0.224 62.051 62.300 -0.042 0.000 0.928 155 V CB 1.382 33.178 31.823 -0.046 0.000 0.986 155 V HN 0.752 nan 8.190 nan 0.000 0.462 156 T N 3.457 117.951 114.554 -0.099 0.000 2.829 156 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 156 T C -0.053 174.528 174.700 -0.198 0.000 0.999 156 T CA -0.295 61.726 62.100 -0.132 0.000 0.983 156 T CB 1.639 70.462 68.868 -0.075 0.000 0.968 156 T HN 0.910 nan 8.240 nan 0.000 0.446 157 A N 2.300 124.947 122.820 -0.288 0.000 2.269 157 A HA 0.600 4.920 4.320 -0.000 0.000 0.302 157 A C 0.386 177.921 177.584 -0.082 0.000 1.266 157 A CA -0.437 51.397 52.037 -0.337 0.000 0.894 157 A CB 0.319 18.938 19.000 -0.634 0.000 1.147 157 A HN 0.627 nan 8.150 nan 0.000 0.537 158 S N 2.211 117.876 115.700 -0.059 0.000 2.461 158 S HA 0.490 4.960 4.470 -0.000 0.000 0.322 158 S C 0.040 174.664 174.600 0.040 0.000 1.063 158 S CA -0.320 57.886 58.200 0.010 0.000 1.120 158 S CB 0.239 63.435 63.200 -0.006 0.000 0.968 158 S HN 0.941 nan 8.310 nan 0.000 0.467 159 S N 3.136 118.867 115.700 0.053 0.000 2.565 159 S HA 0.360 4.830 4.470 -0.000 0.000 0.290 159 S C 0.516 175.113 174.600 -0.004 0.000 1.150 159 S CA -0.574 57.639 58.200 0.021 0.000 1.058 159 S CB 1.224 64.386 63.200 -0.063 0.000 1.032 159 S HN 0.699 nan 8.310 nan 0.000 0.510 160 D N 1.577 121.972 120.400 -0.007 0.000 2.347 160 D HA 0.127 4.767 4.640 -0.000 0.000 0.215 160 D C 0.705 176.990 176.300 -0.025 0.000 0.976 160 D CA 0.788 54.785 54.000 -0.005 0.000 0.884 160 D CB 0.228 41.038 40.800 0.016 0.000 0.915 160 D HN 0.719 nan 8.370 nan 0.000 0.526 161 T N -3.992 110.517 114.554 -0.076 0.000 2.916 161 T HA 0.290 4.640 4.350 -0.000 0.000 0.292 161 T C 0.489 175.145 174.700 -0.074 0.000 1.055 161 T CA -0.860 61.210 62.100 -0.051 0.000 1.009 161 T CB 1.199 70.021 68.868 -0.077 0.000 1.118 161 T HN -0.130 nan 8.240 nan 0.000 0.497 162 F N -0.262 119.578 119.950 -0.183 0.000 2.387 162 F HA 0.231 4.758 4.527 0.000 0.000 0.294 162 F C 1.074 176.582 175.800 -0.488 0.000 1.093 162 F CA 0.604 58.388 58.000 -0.359 0.000 1.420 162 F CB -0.039 38.691 39.000 -0.450 0.000 1.086 162 F HN 0.679 nan 8.300 nan 0.000 0.531 163 Y N 0.602 120.859 120.300 -0.073 0.000 2.296 163 Y HA 0.149 4.699 4.550 -0.000 0.000 0.271 163 Y C -0.468 175.269 175.900 -0.272 0.000 1.102 163 Y CA 0.471 58.485 58.100 -0.143 0.000 1.147 163 Y CB -1.897 36.559 38.460 -0.007 0.000 1.070 163 Y HN -0.207 nan 8.280 nan 0.000 0.495 164 P HA -0.068 nan 4.420 nan 0.000 0.217 164 P C 1.485 178.547 177.300 -0.397 0.000 1.151 164 P CA 2.101 65.067 63.100 -0.222 0.000 0.828 164 P CB -0.186 31.421 31.700 -0.155 0.000 0.788 165 G N -0.064 108.407 108.800 -0.548 0.000 2.509 165 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 165 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 165 G C 1.344 175.924 174.900 -0.533 0.000 1.124 165 G CA 0.277 44.874 45.100 -0.839 0.000 0.776 165 G HN 0.366 nan 8.290 nan 0.000 0.547 166 Q N -0.529 118.911 119.800 -0.602 0.000 2.188 166 Q HA 0.209 4.549 4.340 -0.000 0.000 0.212 166 Q C -0.120 175.593 176.000 -0.479 0.000 0.846 166 Q CA -0.305 54.934 55.803 -0.940 0.000 0.989 166 Q CB 0.511 28.547 28.738 -1.169 0.000 1.114 166 Q HN 0.500 nan 8.270 nan 0.000 0.488 167 E N 1.539 121.576 120.200 -0.272 0.000 2.252 167 E HA -0.229 4.121 4.350 -0.000 0.000 0.218 167 E C -0.850 175.642 176.600 -0.180 0.000 1.253 167 E CA 0.263 56.556 56.400 -0.178 0.000 0.705 167 E CB -0.414 29.324 29.700 0.063 0.000 1.172 167 E HN 0.343 nan 8.360 nan 0.000 0.369 168 R N 0.098 120.456 120.500 -0.235 0.000 2.254 168 R HA 0.218 4.558 4.340 -0.000 0.000 0.318 168 R C 0.325 176.541 176.300 -0.141 0.000 1.031 168 R CA -0.148 55.904 56.100 -0.080 0.000 0.905 168 R CB 0.518 30.818 30.300 0.001 0.000 1.050 168 R HN 0.193 nan 8.270 nan 0.000 0.456 169 Y N -0.453 119.881 120.300 0.057 0.000 2.442 169 Y HA 0.040 4.590 4.550 -0.000 0.000 0.250 169 Y C 0.716 176.643 175.900 0.046 0.000 1.113 169 Y CA -0.102 58.026 58.100 0.045 0.000 1.273 169 Y CB 0.545 39.022 38.460 0.028 0.000 1.138 169 Y HN 0.495 nan 8.280 nan 0.000 0.522 170 D N 1.603 122.118 120.400 0.192 0.000 2.688 170 D HA 0.085 4.725 4.640 -0.000 0.000 0.228 170 D C 0.063 176.422 176.300 0.098 0.000 1.116 170 D CA 0.264 54.346 54.000 0.136 0.000 1.023 170 D CB -0.235 40.646 40.800 0.136 0.000 1.100 170 D HN 0.266 nan 8.370 nan 0.000 0.487 171 T N -2.434 112.150 114.554 0.049 0.000 2.742 171 T HA 0.171 4.521 4.350 -0.000 0.000 0.282 171 T C 1.022 175.729 174.700 0.012 0.000 1.025 171 T CA -0.819 61.265 62.100 -0.026 0.000 1.020 171 T CB 0.466 69.290 68.868 -0.075 0.000 1.317 171 T HN 0.129 nan 8.240 nan 0.000 0.538 172 Y N 1.286 121.521 120.300 -0.108 0.000 2.145 172 Y HA -0.133 4.417 4.550 0.000 0.000 0.286 172 Y C 2.767 178.645 175.900 -0.038 0.000 1.145 172 Y CA 2.596 60.654 58.100 -0.070 0.000 1.148 172 Y CB -0.256 38.153 38.460 -0.085 0.000 0.981 172 Y HN 0.737 nan 8.280 nan 0.000 0.507 173 S N -1.120 114.516 115.700 -0.107 0.000 2.439 173 S HA 0.153 4.622 4.470 -0.000 0.000 0.224 173 S C 1.841 176.389 174.600 -0.087 0.000 1.029 173 S CA 0.605 58.710 58.200 -0.159 0.000 0.946 173 S CB -0.426 62.762 63.200 -0.019 0.000 0.797 173 S HN 0.967 nan 8.310 nan 0.000 0.504 174 G N 1.962 110.750 108.800 -0.021 0.000 2.153 174 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.252 174 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.252 174 G C 0.006 174.986 174.900 0.132 0.000 0.994 174 G CA 0.437 45.573 45.100 0.059 0.000 0.698 174 G HN 1.031 nan 8.290 nan 0.000 0.521 175 R N -1.482 119.057 120.500 0.064 0.000 2.803 175 R HA 0.836 5.176 4.340 -0.000 0.000 0.276 175 R C -1.026 175.263 176.300 -0.019 0.000 0.978 175 R CA -1.035 55.116 56.100 0.085 0.000 0.939 175 R CB 2.209 32.546 30.300 0.062 0.000 1.179 175 R HN 0.280 nan 8.270 nan 0.000 0.472 176 V N 2.509 122.425 119.914 0.002 0.000 2.588 176 V HA 0.276 4.396 4.120 -0.000 0.000 0.304 176 V C -0.099 176.043 176.094 0.080 0.000 1.042 176 V CA -1.089 61.181 62.300 -0.051 0.000 0.877 176 V CB 1.815 33.499 31.823 -0.231 0.000 0.996 176 V HN 0.699 nan 8.190 nan 0.000 0.425 177 V N 5.746 125.729 119.914 0.114 0.000 2.901 177 V HA 0.040 4.160 4.120 -0.000 0.000 0.307 177 V C 1.910 178.112 176.094 0.181 0.000 1.084 177 V CA 0.563 62.957 62.300 0.156 0.000 1.184 177 V CB 0.851 32.790 31.823 0.193 0.000 0.941 177 V HN 0.958 nan 8.190 nan 0.000 0.493 178 R N 2.913 123.494 120.500 0.135 0.000 2.140 178 R HA -0.258 4.082 4.340 -0.000 0.000 0.250 178 R C 1.929 178.280 176.300 0.085 0.000 1.150 178 R CA 2.740 58.900 56.100 0.100 0.000 0.966 178 R CB -0.640 29.705 30.300 0.075 0.000 0.869 178 R HN 0.992 nan 8.270 nan 0.000 0.445 179 H N -1.191 117.880 119.070 0.001 0.000 2.387 179 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 179 H C 1.093 176.248 175.328 -0.290 0.000 1.099 179 H CA 2.210 58.163 56.048 -0.159 0.000 1.315 179 H CB -0.105 29.527 29.762 -0.217 0.000 1.380 179 H HN 0.195 nan 8.280 nan 0.000 0.513 180 F N -0.183 119.806 119.950 0.066 0.000 2.695 180 F HA 0.222 4.749 4.527 0.000 0.000 0.303 180 F C 0.759 176.558 175.800 -0.002 0.000 1.091 180 F CA -0.259 57.755 58.000 0.024 0.000 1.300 180 F CB 0.399 39.451 39.000 0.087 0.000 1.071 180 F HN -0.183 nan 8.300 nan 0.000 0.578 181 K N 0.983 121.461 120.400 0.130 0.000 2.402 181 K HA 0.221 4.541 4.320 -0.000 0.000 0.285 181 K C 1.067 177.690 176.600 0.038 0.000 1.054 181 K CA 0.837 57.197 56.287 0.122 0.000 1.001 181 K CB 0.402 32.970 32.500 0.113 0.000 0.946 181 K HN 0.418 nan 8.250 nan 0.000 0.473 182 G N 2.120 110.959 108.800 0.065 0.000 2.159 182 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.256 182 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.256 182 G C 0.953 175.786 174.900 -0.111 0.000 0.977 182 G CA 0.846 45.938 45.100 -0.014 0.000 0.652 182 G HN 0.647 nan 8.290 nan 0.000 0.531 183 S N -0.601 115.036 115.700 -0.106 0.000 2.383 183 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 183 S C 2.258 176.624 174.600 -0.390 0.000 1.026 183 S CA 1.655 59.655 58.200 -0.333 0.000 0.981 183 S CB -0.286 62.877 63.200 -0.062 0.000 0.818 183 S HN 0.595 nan 8.310 nan 0.000 0.472 184 M N 1.468 121.092 119.600 0.040 0.000 2.086 184 M HA -0.124 4.356 4.480 -0.000 0.000 0.261 184 M C 2.433 178.763 176.300 0.051 0.000 1.067 184 M CA 2.028 57.452 55.300 0.208 0.000 1.116 184 M CB -0.287 32.492 32.600 0.299 0.000 1.348 184 M HN 0.490 nan 8.290 nan 0.000 0.407 185 E N -0.167 120.024 120.200 -0.014 0.000 2.118 185 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 185 E C 1.748 178.295 176.600 -0.089 0.000 0.992 185 E CA 1.745 58.125 56.400 -0.034 0.000 0.804 185 E CB 0.030 29.707 29.700 -0.038 0.000 0.741 185 E HN 0.541 nan 8.360 nan 0.000 0.458 186 E N -0.223 119.838 120.200 -0.232 0.000 2.047 186 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 186 E C 1.647 178.148 176.600 -0.165 0.000 0.987 186 E CA 1.756 57.970 56.400 -0.311 0.000 0.799 186 E CB -0.304 29.038 29.700 -0.597 0.000 0.752 186 E HN 0.397 nan 8.360 nan 0.000 0.449 187 W N 0.718 122.014 121.300 -0.006 0.000 2.363 187 W HA -0.155 4.505 4.660 0.000 0.000 0.296 187 W C 2.519 179.006 176.519 -0.052 0.000 1.212 187 W CA 0.480 57.801 57.345 -0.040 0.000 1.260 187 W CB -0.198 29.211 29.460 -0.085 0.000 1.131 187 W HN 0.178 nan 8.180 nan 0.000 0.530 188 Q N 0.446 120.336 119.800 0.150 0.000 2.061 188 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 188 Q C 2.521 178.558 176.000 0.061 0.000 0.984 188 Q CA 1.863 57.712 55.803 0.078 0.000 0.846 188 Q CB -0.597 28.171 28.738 0.050 0.000 0.902 188 Q HN 0.332 nan 8.270 nan 0.000 0.421 189 A N 0.307 123.152 122.820 0.041 0.000 2.015 189 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 189 A C 1.854 179.465 177.584 0.044 0.000 1.163 189 A CA 1.124 53.177 52.037 0.026 0.000 0.646 189 A CB -0.319 18.680 19.000 -0.002 0.000 0.806 189 A HN 0.310 nan 8.150 nan 0.000 0.448 190 M N -1.493 118.155 119.600 0.081 0.000 2.618 190 M HA 0.158 4.638 4.480 -0.000 0.000 0.240 190 M C 1.328 177.676 176.300 0.080 0.000 1.123 190 M CA 0.818 56.176 55.300 0.098 0.000 1.060 190 M CB 0.283 32.989 32.600 0.177 0.000 1.535 190 M HN 0.616 nan 8.290 nan 0.000 0.507 191 G N 0.596 109.439 108.800 0.071 0.000 2.141 191 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.231 191 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.231 191 G C 0.040 174.963 174.900 0.039 0.000 0.984 191 G CA -0.245 44.888 45.100 0.055 0.000 0.660 191 G HN 0.289 nan 8.290 nan 0.000 0.525 192 V N 1.855 121.790 119.914 0.034 0.000 2.673 192 V HA 0.217 4.337 4.120 -0.000 0.000 0.303 192 V C 1.871 177.921 176.094 -0.073 0.000 1.046 192 V CA 1.048 63.325 62.300 -0.037 0.000 1.126 192 V CB 1.194 32.970 31.823 -0.079 0.000 0.934 192 V HN 0.391 nan 8.190 nan 0.000 0.487 193 M N 3.035 122.575 119.600 -0.099 0.000 2.248 193 M HA 0.095 4.575 4.480 -0.000 0.000 0.265 193 M C 0.686 176.891 176.300 -0.158 0.000 1.079 193 M CA 1.147 56.376 55.300 -0.118 0.000 1.150 193 M CB -0.025 32.522 32.600 -0.088 0.000 1.366 193 M HN 0.961 nan 8.290 nan 0.000 0.433 194 N N -1.569 117.013 118.700 -0.196 0.000 3.116 194 N HA 0.181 4.921 4.740 -0.000 0.000 0.244 194 N C -1.979 173.372 175.510 -0.265 0.000 1.485 194 N CA -0.675 52.264 53.050 -0.186 0.000 0.884 194 N CB 1.231 39.668 38.487 -0.084 0.000 1.415 194 N HN 0.034 nan 8.380 nan 0.000 0.524 195 Y N -0.388 119.873 120.300 -0.066 0.000 2.352 195 Y HA 0.415 4.965 4.550 -0.000 0.000 0.339 195 Y C 0.193 176.052 175.900 -0.068 0.000 0.992 195 Y CA -0.401 57.648 58.100 -0.085 0.000 1.100 195 Y CB 1.697 40.090 38.460 -0.112 0.000 1.192 195 Y HN 0.753 nan 8.280 nan 0.000 0.458 196 E N 0.669 120.942 120.200 0.120 0.000 2.415 196 E HA 0.510 4.860 4.350 -0.000 0.000 0.255 196 E C -0.910 175.724 176.600 0.058 0.000 0.936 196 E CA -0.796 55.648 56.400 0.073 0.000 0.876 196 E CB 1.209 30.937 29.700 0.047 0.000 1.696 196 E HN 0.531 nan 8.360 nan 0.000 0.435 197 M N -0.643 118.984 119.600 0.045 0.000 2.340 197 M HA 0.328 4.808 4.480 -0.000 0.000 0.345 197 M C -0.152 176.161 176.300 0.022 0.000 1.008 197 M CA 0.253 55.573 55.300 0.034 0.000 0.987 197 M CB 0.711 33.337 32.600 0.044 0.000 1.598 197 M HN 0.525 nan 8.290 nan 0.000 0.569 198 E N -0.874 119.336 120.200 0.017 0.000 2.568 198 E HA 0.066 4.416 4.350 -0.000 0.000 0.220 198 E C 1.765 178.363 176.600 -0.003 0.000 0.869 198 E CA 0.543 56.947 56.400 0.007 0.000 1.268 198 E CB 0.430 30.136 29.700 0.009 0.000 1.252 198 E HN 0.300 nan 8.360 nan 0.000 0.606 199 S N 0.944 116.643 115.700 -0.000 0.000 2.382 199 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 199 S C 2.222 176.816 174.600 -0.010 0.000 1.027 199 S CA 1.032 59.228 58.200 -0.007 0.000 0.991 199 S CB -0.299 62.898 63.200 -0.005 0.000 0.823 199 S HN 0.235 nan 8.310 nan 0.000 0.469 200 A N 1.720 124.538 122.820 -0.003 0.000 1.908 200 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 200 A C 2.455 180.044 177.584 0.008 0.000 1.181 200 A CA 2.174 54.217 52.037 0.009 0.000 0.627 200 A CB -1.673 17.338 19.000 0.019 0.000 0.818 200 A HN 0.576 nan 8.150 nan 0.000 0.445 201 T N -0.112 114.439 114.554 -0.005 0.000 2.737 201 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 201 T C 1.882 176.513 174.700 -0.115 0.000 1.038 201 T CA 1.463 63.547 62.100 -0.026 0.000 1.144 201 T CB -0.386 68.475 68.868 -0.012 0.000 0.866 201 T HN 0.347 nan 8.240 nan 0.000 0.434 202 L N 0.936 122.094 121.223 -0.108 0.000 1.994 202 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 202 L C 2.175 178.957 176.870 -0.147 0.000 1.071 202 L CA 1.685 56.428 54.840 -0.161 0.000 0.745 202 L CB -0.565 41.429 42.059 -0.108 0.000 0.892 202 L HN 0.235 nan 8.230 nan 0.000 0.431 203 L N -1.348 119.835 121.223 -0.067 0.000 2.093 203 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 203 L C 2.360 179.231 176.870 0.002 0.000 1.085 203 L CA 1.544 56.372 54.840 -0.019 0.000 0.755 203 L CB -1.081 40.987 42.059 0.014 0.000 0.904 203 L HN 0.300 nan 8.230 nan 0.000 0.435 204 T N 0.657 115.210 114.554 -0.002 0.000 2.701 204 T HA -0.222 4.128 4.350 -0.000 0.000 0.263 204 T C 1.865 176.491 174.700 -0.123 0.000 1.040 204 T CA 1.919 64.041 62.100 0.037 0.000 1.147 204 T CB -0.255 68.657 68.868 0.073 0.000 0.865 204 T HN 0.437 nan 8.240 nan 0.000 0.426 205 M N 0.256 119.650 119.600 -0.342 0.000 2.229 205 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 205 M C 2.174 178.220 176.300 -0.423 0.000 1.063 205 M CA 1.507 56.374 55.300 -0.721 0.000 1.114 205 M CB -1.000 30.740 32.600 -1.433 0.000 1.387 205 M HN 0.189 nan 8.290 nan 0.000 0.420 206 C N 1.201 120.345 119.300 -0.261 0.000 2.500 206 C HA 0.209 4.669 4.460 -0.000 0.000 0.279 206 C C 3.255 178.231 174.990 -0.022 0.000 1.288 206 C CA 0.918 59.859 59.018 -0.129 0.000 1.710 206 C CB -1.028 26.664 27.740 -0.079 0.000 2.052 206 C HN 0.764 nan 8.230 nan 0.000 0.488 207 A N 1.014 123.853 122.820 0.031 0.000 2.015 207 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 207 A C 2.113 179.787 177.584 0.150 0.000 1.163 207 A CA 2.016 54.138 52.037 0.142 0.000 0.646 207 A CB -0.551 18.602 19.000 0.256 0.000 0.806 207 A HN 0.699 nan 8.150 nan 0.000 0.448 208 S N -1.868 113.822 115.700 -0.016 0.000 2.556 208 S HA 0.183 4.653 4.470 -0.000 0.000 0.216 208 S C 0.934 175.495 174.600 -0.065 0.000 0.970 208 S CA 0.242 58.347 58.200 -0.159 0.000 0.912 208 S CB 0.113 63.028 63.200 -0.476 0.000 0.790 208 S HN 0.634 nan 8.310 nan 0.000 0.504 209 Q N 0.256 120.040 119.800 -0.026 0.000 2.093 209 Q HA 0.343 4.683 4.340 -0.000 0.000 0.217 209 Q C 0.565 176.581 176.000 0.027 0.000 0.785 209 Q CA 0.082 55.886 55.803 0.001 0.000 1.038 209 Q CB 1.206 29.935 28.738 -0.015 0.000 1.190 209 Q HN 0.634 nan 8.270 nan 0.000 0.468 210 G N 1.613 110.438 108.800 0.042 0.000 2.182 210 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 210 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 210 G C -0.309 174.631 174.900 0.066 0.000 1.042 210 G CA 0.078 45.211 45.100 0.056 0.000 0.775 210 G HN 0.212 nan 8.290 nan 0.000 0.501 211 L N -0.660 120.608 121.223 0.075 0.000 2.342 211 L HA 0.665 5.005 4.340 -0.000 0.000 0.271 211 L C 0.856 177.801 176.870 0.125 0.000 1.008 211 L CA -1.163 53.750 54.840 0.121 0.000 0.818 211 L CB 1.617 43.781 42.059 0.174 0.000 1.296 211 L HN 0.057 nan 8.230 nan 0.000 0.427 212 R N 1.728 122.313 120.500 0.141 0.000 2.297 212 R HA 0.765 5.105 4.340 -0.000 0.000 0.308 212 R C -0.723 175.675 176.300 0.163 0.000 1.029 212 R CA -0.460 55.711 56.100 0.118 0.000 0.929 212 R CB 1.555 31.898 30.300 0.073 0.000 1.046 212 R HN 0.713 nan 8.270 nan 0.000 0.461 213 A N 1.517 124.409 122.820 0.121 0.000 2.486 213 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 213 A C -0.761 176.867 177.584 0.073 0.000 1.048 213 A CA -0.643 51.466 52.037 0.120 0.000 0.696 213 A CB 2.204 21.253 19.000 0.081 0.000 1.278 213 A HN 0.760 nan 8.150 nan 0.000 0.405 214 G N -0.082 108.758 108.800 0.067 0.000 2.612 214 G HA2 0.670 4.630 3.960 -0.000 0.000 0.298 214 G HA3 0.670 4.630 3.960 -0.000 0.000 0.298 214 G C -1.242 173.679 174.900 0.035 0.000 1.336 214 G CA -0.561 44.562 45.100 0.038 0.000 0.953 214 G HN 1.033 nan 8.290 nan 0.000 0.482 215 M N 1.941 121.554 119.600 0.023 0.000 2.267 215 M HA 0.722 5.202 4.480 -0.000 0.000 0.289 215 M C -1.764 174.545 176.300 0.016 0.000 1.043 215 M CA -0.814 54.498 55.300 0.020 0.000 0.928 215 M CB 1.980 34.589 32.600 0.015 0.000 1.613 215 M HN 0.611 nan 8.290 nan 0.000 0.450 216 V N 4.038 123.962 119.914 0.018 0.000 2.925 216 V HA 1.044 5.164 4.120 -0.000 0.000 0.311 216 V C -1.571 174.536 176.094 0.022 0.000 1.104 216 V CA 0.066 62.377 62.300 0.018 0.000 0.954 216 V CB 2.049 33.880 31.823 0.013 0.000 1.022 216 V HN 1.154 nan 8.190 nan 0.000 0.427 217 A N 3.488 126.323 122.820 0.025 0.000 2.594 217 A HA 0.914 5.234 4.320 -0.000 0.000 0.295 217 A C -0.372 177.232 177.584 0.034 0.000 1.071 217 A CA -0.120 51.934 52.037 0.028 0.000 0.685 217 A CB 1.914 20.928 19.000 0.024 0.000 1.285 217 A HN 1.532 nan 8.150 nan 0.000 0.405 218 G N 0.034 108.855 108.800 0.034 0.000 2.372 218 G HA2 0.541 4.501 3.960 -0.000 0.000 0.323 218 G HA3 0.541 4.501 3.960 -0.000 0.000 0.323 218 G C -0.602 174.313 174.900 0.025 0.000 1.152 218 G CA -0.413 44.708 45.100 0.035 0.000 0.906 218 G HN 0.955 nan 8.290 nan 0.000 0.460 219 V N 3.488 123.413 119.914 0.019 0.000 2.439 219 V HA 0.111 4.231 4.120 -0.000 0.000 0.271 219 V C 1.260 177.358 176.094 0.006 0.000 1.040 219 V CA 0.132 62.438 62.300 0.010 0.000 1.002 219 V CB 0.565 32.389 31.823 0.001 0.000 1.000 219 V HN 0.779 nan 8.190 nan 0.000 0.477 220 I N 3.100 123.677 120.570 0.013 0.000 4.181 220 I HA 0.504 4.674 4.170 -0.000 0.000 0.331 220 I C 0.244 176.370 176.117 0.015 0.000 1.312 220 I CA 0.358 61.666 61.300 0.013 0.000 1.146 220 I CB 0.921 38.933 38.000 0.021 0.000 1.074 220 I HN 0.391 nan 8.210 nan 0.000 0.402 221 V N 1.434 121.358 119.914 0.016 0.000 3.048 221 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 221 V C -1.620 174.477 176.094 0.006 0.000 1.214 221 V CA -0.599 61.711 62.300 0.016 0.000 0.984 221 V CB 2.436 34.277 31.823 0.030 0.000 1.054 221 V HN 0.349 nan 8.190 nan 0.000 0.430 222 N N 4.253 122.954 118.700 0.002 0.000 2.417 222 N HA 0.383 5.123 4.740 -0.000 0.000 0.274 222 N C 0.687 176.203 175.510 0.009 0.000 0.987 222 N CA -0.593 52.453 53.050 -0.005 0.000 0.912 222 N CB 1.863 40.339 38.487 -0.019 0.000 1.177 222 N HN 0.543 nan 8.380 nan 0.000 0.490 223 R N 0.876 121.388 120.500 0.019 0.000 2.148 223 R HA -0.055 4.285 4.340 -0.000 0.000 0.227 223 R C 1.526 177.846 176.300 0.034 0.000 1.103 223 R CA 1.300 57.422 56.100 0.036 0.000 0.983 223 R CB -0.692 29.649 30.300 0.069 0.000 0.874 223 R HN 0.703 nan 8.270 nan 0.000 0.451 224 T N -2.925 111.643 114.554 0.023 0.000 3.088 224 T HA 0.014 4.364 4.350 -0.000 0.000 0.259 224 T C 1.635 176.345 174.700 0.016 0.000 1.122 224 T CA 0.627 62.739 62.100 0.021 0.000 1.095 224 T CB 0.269 69.145 68.868 0.014 0.000 0.930 224 T HN 0.172 nan 8.240 nan 0.000 0.508 225 Q N 0.238 120.046 119.800 0.013 0.000 2.431 225 Q HA 0.275 4.615 4.340 -0.000 0.000 0.244 225 Q C 0.860 176.869 176.000 0.016 0.000 0.880 225 Q CA 0.047 55.857 55.803 0.012 0.000 0.954 225 Q CB 0.610 29.351 28.738 0.006 0.000 1.105 225 Q HN 0.749 nan 8.270 nan 0.000 0.558 226 Q N -1.659 118.153 119.800 0.019 0.000 2.782 226 Q HA 0.231 4.571 4.340 -0.000 0.000 0.308 226 Q C -0.651 175.367 176.000 0.030 0.000 0.883 226 Q CA -0.530 55.287 55.803 0.024 0.000 0.755 226 Q CB 0.734 29.485 28.738 0.021 0.000 1.454 226 Q HN -0.131 nan 8.270 nan 0.000 0.452 227 E N 0.004 120.227 120.200 0.037 0.000 2.414 227 E HA 0.373 4.723 4.350 -0.000 0.000 0.208 227 E C 0.162 176.796 176.600 0.056 0.000 0.820 227 E CA 0.147 56.574 56.400 0.046 0.000 1.143 227 E CB 1.260 30.995 29.700 0.057 0.000 1.150 227 E HN 0.525 nan 8.360 nan 0.000 0.540 228 I N 4.074 124.675 120.570 0.051 0.000 2.321 228 I HA 0.219 4.389 4.170 -0.000 0.000 0.291 228 I C -2.321 173.819 176.117 0.039 0.000 0.998 228 I CA -2.034 59.297 61.300 0.052 0.000 1.227 228 I CB 1.312 39.340 38.000 0.047 0.000 1.368 228 I HN -0.220 nan 8.210 nan 0.000 0.466 229 P HA 0.086 nan 4.420 nan 0.000 0.275 229 P C -0.712 176.600 177.300 0.021 0.000 1.228 229 P CA -0.541 62.576 63.100 0.030 0.000 0.786 229 P CB 0.485 32.205 31.700 0.034 0.000 0.927 230 N N 1.540 120.249 118.700 0.014 0.000 2.442 230 N HA 0.087 4.827 4.740 -0.000 0.000 0.265 230 N C 0.952 176.466 175.510 0.007 0.000 1.138 230 N CA -0.059 52.996 53.050 0.009 0.000 0.956 230 N CB 1.062 39.552 38.487 0.006 0.000 1.067 230 N HN 0.360 nan 8.380 nan 0.000 0.474 231 A N 3.828 126.652 122.820 0.006 0.000 2.015 231 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 231 A C 1.902 179.486 177.584 0.001 0.000 1.163 231 A CA 1.256 53.294 52.037 0.003 0.000 0.646 231 A CB -0.341 18.660 19.000 0.002 0.000 0.806 231 A HN 0.911 nan 8.150 nan 0.000 0.448 232 E N 0.205 120.405 120.200 0.000 0.000 2.047 232 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 232 E C 2.027 178.626 176.600 -0.003 0.000 0.987 232 E CA 1.899 58.298 56.400 -0.001 0.000 0.799 232 E CB -0.284 29.416 29.700 -0.001 0.000 0.752 232 E HN 0.659 nan 8.360 nan 0.000 0.449 233 T N -0.703 113.848 114.554 -0.004 0.000 2.915 233 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 233 T C 2.001 176.697 174.700 -0.007 0.000 1.071 233 T CA 1.178 63.272 62.100 -0.009 0.000 1.132 233 T CB -0.285 68.576 68.868 -0.011 0.000 0.878 233 T HN 0.178 nan 8.240 nan 0.000 0.479 234 M N 0.652 120.252 119.600 -0.001 0.000 2.117 234 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 234 M C 2.479 178.781 176.300 0.003 0.000 1.065 234 M CA 1.646 56.947 55.300 0.003 0.000 1.114 234 M CB -0.221 32.382 32.600 0.004 0.000 1.361 234 M HN 0.152 nan 8.290 nan 0.000 0.408 235 K N -0.328 120.072 120.400 0.001 0.000 2.032 235 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 235 K C 2.074 178.680 176.600 0.009 0.000 1.048 235 K CA 1.682 57.970 56.287 0.002 0.000 0.927 235 K CB -0.027 32.472 32.500 -0.001 0.000 0.712 235 K HN 0.492 nan 8.250 nan 0.000 0.441 236 Q N -0.548 119.257 119.800 0.008 0.000 2.123 236 Q HA -0.087 4.253 4.340 -0.000 0.000 0.199 236 Q C 2.054 178.074 176.000 0.033 0.000 0.966 236 Q CA 1.521 57.334 55.803 0.017 0.000 0.845 236 Q CB -0.090 28.647 28.738 -0.002 0.000 0.907 236 Q HN 0.361 nan 8.270 nan 0.000 0.439 237 T N 1.318 115.879 114.554 0.011 0.000 2.821 237 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 237 T C 1.669 176.406 174.700 0.062 0.000 1.046 237 T CA 0.971 63.084 62.100 0.021 0.000 1.139 237 T CB -0.055 68.812 68.868 -0.002 0.000 0.871 237 T HN 0.308 nan 8.240 nan 0.000 0.454 238 E N 0.821 121.044 120.200 0.038 0.000 2.077 238 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 238 E C 2.499 179.119 176.600 0.034 0.000 0.989 238 E CA 1.066 57.483 56.400 0.029 0.000 0.800 238 E CB -0.055 29.650 29.700 0.009 0.000 0.746 238 E HN 0.322 nan 8.360 nan 0.000 0.452 239 S N -0.594 115.131 115.700 0.041 0.000 2.402 239 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 239 S C 1.697 176.328 174.600 0.051 0.000 1.021 239 S CA 0.502 58.721 58.200 0.033 0.000 0.974 239 S CB -0.223 62.995 63.200 0.030 0.000 0.800 239 S HN 0.368 nan 8.310 nan 0.000 0.484 240 H N 0.861 119.923 119.070 -0.013 0.000 2.326 240 H HA -0.012 4.544 4.556 -0.000 0.000 0.301 240 H C 2.345 177.666 175.328 -0.012 0.000 1.081 240 H CA 1.482 57.523 56.048 -0.012 0.000 1.334 240 H CB -0.136 29.621 29.762 -0.009 0.000 1.385 240 H HN 0.431 nan 8.280 nan 0.000 0.504 241 A N 0.248 123.129 122.820 0.102 0.000 1.930 241 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 241 A C 2.739 180.325 177.584 0.002 0.000 1.175 241 A CA 1.149 53.215 52.037 0.047 0.000 0.627 241 A CB -0.691 18.339 19.000 0.050 0.000 0.815 241 A HN 0.256 nan 8.150 nan 0.000 0.443 242 V N 0.045 119.956 119.914 -0.005 0.000 2.407 242 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 242 V C 2.452 178.522 176.094 -0.040 0.000 1.055 242 V CA 2.301 64.588 62.300 -0.022 0.000 1.049 242 V CB -0.566 31.242 31.823 -0.026 0.000 0.662 242 V HN 0.542 nan 8.190 nan 0.000 0.455 243 K N -0.462 119.901 120.400 -0.062 0.000 2.097 243 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 243 K C 1.970 178.521 176.600 -0.081 0.000 1.049 243 K CA 1.461 57.697 56.287 -0.084 0.000 0.933 243 K CB -0.221 32.198 32.500 -0.134 0.000 0.717 243 K HN 0.415 nan 8.250 nan 0.000 0.442 244 I N -0.201 120.322 120.570 -0.079 0.000 2.233 244 I HA -0.230 3.940 4.170 -0.000 0.000 0.243 244 I C 2.208 178.301 176.117 -0.039 0.000 1.093 244 I CA 0.721 61.985 61.300 -0.061 0.000 1.380 244 I CB -0.147 37.826 38.000 -0.045 0.000 1.067 244 I HN -0.043 nan 8.210 nan 0.000 0.413 245 V N 0.348 120.245 119.914 -0.028 0.000 2.626 245 V HA -0.179 3.941 4.120 -0.000 0.000 0.252 245 V C 2.284 178.365 176.094 -0.022 0.000 1.067 245 V CA 1.526 63.815 62.300 -0.019 0.000 1.081 245 V CB 0.173 31.992 31.823 -0.007 0.000 0.686 245 V HN 0.219 nan 8.190 nan 0.000 0.468 246 V N -0.223 119.674 119.914 -0.028 0.000 2.379 246 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 246 V C 2.476 178.552 176.094 -0.031 0.000 1.044 246 V CA 1.985 64.268 62.300 -0.028 0.000 1.036 246 V CB -0.542 31.263 31.823 -0.030 0.000 0.664 246 V HN 0.606 nan 8.190 nan 0.000 0.453 247 E N 0.982 121.159 120.200 -0.038 0.000 2.106 247 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 247 E C 2.091 178.669 176.600 -0.036 0.000 0.984 247 E CA 1.529 57.905 56.400 -0.039 0.000 0.806 247 E CB -0.392 29.280 29.700 -0.047 0.000 0.750 247 E HN 0.515 nan 8.360 nan 0.000 0.458 248 A N 0.459 123.258 122.820 -0.036 0.000 1.968 248 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 248 A C 2.374 179.938 177.584 -0.034 0.000 1.169 248 A CA 1.598 53.614 52.037 -0.036 0.000 0.638 248 A CB -0.745 18.235 19.000 -0.033 0.000 0.812 248 A HN 0.347 nan 8.150 nan 0.000 0.446 249 A N -0.067 122.736 122.820 -0.029 0.000 1.969 249 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 249 A C 2.195 179.761 177.584 -0.030 0.000 1.169 249 A CA 1.384 53.404 52.037 -0.029 0.000 0.635 249 A CB -0.414 18.570 19.000 -0.026 0.000 0.810 249 A HN 0.543 nan 8.150 nan 0.000 0.445 250 R N -0.824 119.659 120.500 -0.028 0.000 2.096 250 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 250 R C 2.227 178.511 176.300 -0.027 0.000 1.127 250 R CA 1.505 57.590 56.100 -0.026 0.000 0.968 250 R CB -0.216 30.069 30.300 -0.025 0.000 0.861 250 R HN 0.434 nan 8.270 nan 0.000 0.440 251 R N 0.062 120.544 120.500 -0.031 0.000 2.236 251 R HA 0.042 4.382 4.340 -0.000 0.000 0.208 251 R C 1.313 177.594 176.300 -0.032 0.000 1.036 251 R CA 0.676 56.757 56.100 -0.032 0.000 1.001 251 R CB 0.212 30.488 30.300 -0.040 0.000 0.896 251 R HN 0.180 nan 8.270 nan 0.000 0.464 252 L N 0.050 121.253 121.223 -0.032 0.000 2.766 252 L HA 0.233 4.573 4.340 -0.000 0.000 0.242 252 L C 0.206 177.058 176.870 -0.030 0.000 1.136 252 L CA -0.256 54.566 54.840 -0.031 0.000 0.933 252 L CB 0.332 42.370 42.059 -0.034 0.000 1.241 252 L HN 0.023 nan 8.230 nan 0.000 0.522 253 L N 0.000 121.206 121.223 -0.028 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 253 L CB 0.000 42.044 42.059 -0.026 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502