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 2q0q_1_F DATA FIRST_RESID 2 DATA SEQUENCE AKRILCFGDS LTWGWVPVED GAPTERFAPD VRWTGVLAQQ LGADFEVIEE DATA SEQUENCE GLSARTTNID DPTDPRLNGA SYLPSCLATH LPLDLVIIXL GTNDTKAYFR DATA SEQUENCE RTPLDIALGX SVLVTQVLTS AGGVGTTYPA PKVLVVSPPP LAPXPHPWFQ DATA SEQUENCE LIFEGGEQKT TELARVYSAL ASFXKVPFFD AGSVISTDGV DGIHFTEANN DATA SEQUENCE RDLGVALAEQ VRSLL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.503 177.584 -0.136 0.000 1.274 2 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 2 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 3 K N 1.049 121.313 120.400 -0.227 0.000 2.322 3 K HA 0.386 4.706 4.320 -0.000 0.000 0.283 3 K C -0.401 176.217 176.600 0.031 0.000 1.042 3 K CA -0.001 56.218 56.287 -0.114 0.000 0.958 3 K CB 0.885 33.294 32.500 -0.151 0.000 0.984 3 K HN 0.556 nan 8.250 nan 0.000 0.473 4 R N 2.695 123.213 120.500 0.031 0.000 2.295 4 R HA 0.371 4.711 4.340 -0.000 0.000 0.324 4 R C -0.511 175.824 176.300 0.059 0.000 0.968 4 R CA -0.709 55.415 56.100 0.039 0.000 0.837 4 R CB 0.859 31.153 30.300 -0.009 0.000 1.133 4 R HN 0.361 nan 8.270 nan 0.000 0.450 5 I N 4.894 125.506 120.570 0.071 0.000 2.410 5 I HA 0.210 4.380 4.170 -0.000 0.000 0.286 5 I C -0.617 175.526 176.117 0.042 0.000 1.009 5 I CA -1.096 60.247 61.300 0.072 0.000 1.111 5 I CB 1.260 39.315 38.000 0.092 0.000 1.262 5 I HN 0.442 nan 8.210 nan 0.000 0.443 6 L N 7.257 128.507 121.223 0.044 0.000 2.265 6 L HA 0.483 4.823 4.340 -0.000 0.000 0.288 6 L C -0.523 176.416 176.870 0.114 0.000 1.058 6 L CA 0.212 55.074 54.840 0.037 0.000 0.809 6 L CB 0.951 43.029 42.059 0.032 0.000 1.179 6 L HN 0.637 nan 8.230 nan 0.000 0.429 7 C N 5.905 125.273 119.300 0.115 0.000 2.223 7 C HA 0.402 4.862 4.460 -0.000 0.000 0.324 7 C C -0.268 174.870 174.990 0.247 0.000 1.196 7 C CA -0.672 58.460 59.018 0.190 0.000 1.628 7 C CB -0.980 26.797 27.740 0.062 0.000 2.229 7 C HN 0.673 nan 8.230 nan 0.000 0.486 8 F N 3.211 123.245 119.950 0.140 0.000 2.411 8 F HA 0.754 5.281 4.527 0.000 0.000 0.352 8 F C 0.489 176.384 175.800 0.158 0.000 1.123 8 F CA 0.191 58.270 58.000 0.131 0.000 1.044 8 F CB 0.767 39.842 39.000 0.125 0.000 1.135 8 F HN 0.697 nan 8.300 nan 0.000 0.461 9 G N 4.201 112.838 108.800 -0.271 0.000 2.664 9 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 9 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 9 G C -1.669 173.109 174.900 -0.204 0.000 1.243 9 G CA -0.353 44.674 45.100 -0.122 0.000 0.826 9 G HN 0.548 nan 8.290 nan 0.000 0.498 10 D N -1.739 118.638 120.400 -0.038 0.000 2.602 10 D HA 0.393 5.033 4.640 -0.000 0.000 0.228 10 D C 1.974 178.329 176.300 0.091 0.000 1.202 10 D CA 0.802 54.786 54.000 -0.026 0.000 1.084 10 D CB -0.165 40.624 40.800 -0.019 0.000 1.204 10 D HN 0.554 nan 8.370 nan 0.000 0.629 11 S N -0.724 115.046 115.700 0.117 0.000 2.419 11 S HA -0.136 4.334 4.470 -0.000 0.000 0.233 11 S C 2.080 176.872 174.600 0.320 0.000 1.016 11 S CA 0.781 59.153 58.200 0.288 0.000 0.974 11 S CB -0.996 62.338 63.200 0.223 0.000 0.786 11 S HN 0.466 nan 8.310 nan 0.000 0.492 12 L N 1.052 122.361 121.223 0.143 0.000 2.131 12 L HA -0.069 4.271 4.340 -0.000 0.000 0.210 12 L C 2.807 179.872 176.870 0.325 0.000 1.092 12 L CA 1.465 56.312 54.840 0.012 0.000 0.759 12 L CB -1.230 40.646 42.059 -0.306 0.000 0.903 12 L HN 0.357 nan 8.230 nan 0.000 0.435 13 T N -1.667 113.072 114.554 0.309 0.000 2.894 13 T HA -0.166 4.184 4.350 -0.000 0.000 0.258 13 T C 1.380 176.083 174.700 0.005 0.000 1.043 13 T CA 0.747 62.927 62.100 0.134 0.000 1.141 13 T CB -0.290 68.677 68.868 0.165 0.000 0.873 13 T HN 0.449 nan 8.240 nan 0.000 0.449 14 W N 2.052 123.337 121.300 -0.025 0.000 2.338 14 W HA 0.025 4.684 4.660 -0.000 0.000 0.304 14 W C 1.293 177.831 176.519 0.031 0.000 1.212 14 W CA 1.549 58.889 57.345 -0.009 0.000 1.264 14 W CB -0.368 29.119 29.460 0.045 0.000 1.142 14 W HN 0.388 nan 8.180 nan 0.000 0.512 15 G N -0.871 108.035 108.800 0.176 0.000 2.580 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.204 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.204 15 G C -0.410 174.595 174.900 0.176 0.000 1.107 15 G CA -0.428 44.775 45.100 0.171 0.000 0.881 15 G HN 0.326 nan 8.290 nan 0.000 0.497 16 W N 1.790 123.226 121.300 0.226 0.000 2.381 16 W HA 0.452 5.112 4.660 -0.000 0.000 0.321 16 W C -0.055 176.339 176.519 -0.208 0.000 1.407 16 W CA -0.280 57.119 57.345 0.089 0.000 1.274 16 W CB 0.873 30.246 29.460 -0.145 0.000 1.310 16 W HN 0.236 nan 8.180 nan 0.000 0.551 17 V N 10.462 130.069 119.914 -0.511 0.000 2.439 17 V HA 0.033 4.153 4.120 -0.000 0.000 0.271 17 V C -1.563 174.456 176.094 -0.125 0.000 1.040 17 V CA -1.390 60.504 62.300 -0.677 0.000 1.002 17 V CB 0.465 31.801 31.823 -0.811 0.000 1.000 17 V HN 0.378 nan 8.190 nan 0.000 0.477 18 P HA 0.175 nan 4.420 nan 0.000 0.268 18 P C -0.597 176.840 177.300 0.228 0.000 1.204 18 P CA 0.203 63.530 63.100 0.378 0.000 0.768 18 P CB 0.706 32.633 31.700 0.378 0.000 0.842 19 V N 0.054 120.147 119.914 0.298 0.000 2.823 19 V HA 0.383 4.503 4.120 -0.000 0.000 0.312 19 V C 1.165 177.415 176.094 0.261 0.000 1.072 19 V CA -0.702 61.720 62.300 0.203 0.000 0.937 19 V CB 1.927 33.823 31.823 0.122 0.000 1.013 19 V HN 0.400 nan 8.190 nan 0.000 0.430 20 E N 1.662 121.980 120.200 0.197 0.000 2.110 20 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 20 E C 0.946 177.703 176.600 0.263 0.000 0.988 20 E CA 1.835 58.360 56.400 0.208 0.000 0.804 20 E CB 0.027 29.813 29.700 0.143 0.000 0.745 20 E HN 1.048 nan 8.360 nan 0.000 0.458 21 D N -0.977 119.559 120.400 0.226 0.000 2.319 21 D HA 0.070 4.710 4.640 -0.000 0.000 0.230 21 D C 1.210 177.624 176.300 0.190 0.000 1.094 21 D CA 0.681 54.836 54.000 0.259 0.000 0.856 21 D CB 0.367 41.259 40.800 0.153 0.000 0.915 21 D HN 0.214 nan 8.370 nan 0.000 0.517 22 G N -0.029 108.902 108.800 0.219 0.000 4.365 22 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.214 22 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.214 22 G C 0.394 175.450 174.900 0.260 0.000 1.450 22 G CA 0.452 45.591 45.100 0.064 0.000 0.937 22 G HN 1.278 nan 8.290 nan 0.000 0.625 23 A N 0.331 123.207 122.820 0.093 0.000 2.608 23 A HA 0.812 5.132 4.320 -0.000 0.000 0.292 23 A C -2.827 174.763 177.584 0.010 0.000 1.066 23 A CA 0.133 52.258 52.037 0.146 0.000 0.676 23 A CB 1.194 20.345 19.000 0.251 0.000 1.277 23 A HN 0.813 nan 8.150 nan 0.000 0.413 24 P HA 0.739 nan 4.420 nan 0.000 0.281 24 P C -0.310 176.865 177.300 -0.207 0.000 1.281 24 P CA -0.101 62.937 63.100 -0.104 0.000 0.811 24 P CB 1.817 33.459 31.700 -0.098 0.000 1.154 25 T N -1.470 112.836 114.554 -0.412 0.000 2.654 25 T HA 0.505 4.855 4.350 -0.000 0.000 0.289 25 T C -1.240 173.241 174.700 -0.365 0.000 1.062 25 T CA -0.339 61.474 62.100 -0.478 0.000 1.041 25 T CB 1.219 69.572 68.868 -0.859 0.000 1.417 25 T HN 0.414 nan 8.240 nan 0.000 0.510 26 E N 0.074 120.071 120.200 -0.339 0.000 2.428 26 E HA 0.613 4.963 4.350 -0.000 0.000 0.259 26 E C -1.071 175.333 176.600 -0.325 0.000 0.930 26 E CA -0.800 55.479 56.400 -0.201 0.000 0.823 26 E CB 0.931 30.522 29.700 -0.183 0.000 1.403 26 E HN 0.440 nan 8.360 nan 0.000 0.415 27 R N 0.468 120.715 120.500 -0.421 0.000 2.349 27 R HA 0.356 4.696 4.340 -0.000 0.000 0.299 27 R C -0.704 175.315 176.300 -0.468 0.000 1.027 27 R CA -0.540 55.080 56.100 -0.800 0.000 0.958 27 R CB 0.367 30.058 30.300 -1.014 0.000 1.047 27 R HN 0.332 nan 8.270 nan 0.000 0.468 28 F N 2.093 121.828 119.950 -0.359 0.000 2.595 28 F HA 0.036 4.563 4.527 0.000 0.000 0.359 28 F C 1.198 176.870 175.800 -0.213 0.000 1.147 28 F CA 0.641 58.520 58.000 -0.203 0.000 1.341 28 F CB 0.333 39.261 39.000 -0.120 0.000 1.104 28 F HN 0.584 nan 8.300 nan 0.000 0.603 29 A N 5.569 128.448 122.820 0.100 0.000 2.492 29 A HA 0.174 4.494 4.320 -0.000 0.000 0.236 29 A C -1.371 176.197 177.584 -0.028 0.000 1.078 29 A CA -0.956 51.083 52.037 0.003 0.000 0.773 29 A CB -0.404 18.607 19.000 0.019 0.000 1.023 29 A HN 0.586 nan 8.150 nan 0.000 0.504 30 P HA -0.167 nan 4.420 nan 0.000 0.218 30 P C 0.359 177.621 177.300 -0.063 0.000 1.148 30 P CA 1.866 64.921 63.100 -0.075 0.000 0.822 30 P CB -0.227 31.435 31.700 -0.063 0.000 0.784 31 D N -1.759 118.616 120.400 -0.041 0.000 2.340 31 D HA -0.019 4.621 4.640 -0.000 0.000 0.220 31 D C 1.415 177.690 176.300 -0.042 0.000 1.039 31 D CA 0.131 54.109 54.000 -0.035 0.000 0.866 31 D CB -0.524 40.263 40.800 -0.022 0.000 0.913 31 D HN 0.023 nan 8.370 nan 0.000 0.523 32 V N 0.356 120.240 119.914 -0.051 0.000 2.788 32 V HA 0.050 4.170 4.120 -0.000 0.000 0.241 32 V C 1.270 177.261 176.094 -0.172 0.000 1.083 32 V CA 0.134 62.375 62.300 -0.098 0.000 1.103 32 V CB -0.402 31.385 31.823 -0.060 0.000 0.800 32 V HN 0.250 nan 8.190 nan 0.000 0.476 33 R N 1.950 122.370 120.500 -0.134 0.000 2.679 33 R HA -0.080 4.260 4.340 -0.000 0.000 0.268 33 R C 1.397 177.646 176.300 -0.086 0.000 1.044 33 R CA 0.262 56.280 56.100 -0.136 0.000 1.105 33 R CB 0.177 30.398 30.300 -0.131 0.000 0.989 33 R HN 0.673 nan 8.270 nan 0.000 0.447 34 W N 2.758 124.049 121.300 -0.015 0.000 2.350 34 W HA -0.209 4.451 4.660 -0.000 0.000 0.289 34 W C 1.022 177.539 176.519 -0.004 0.000 1.215 34 W CA 1.319 58.662 57.345 -0.003 0.000 1.236 34 W CB -1.186 28.307 29.460 0.056 0.000 1.130 34 W HN 0.724 nan 8.180 nan 0.000 0.541 35 T N -0.971 113.202 114.554 -0.636 0.000 2.833 35 T HA -0.030 4.320 4.350 -0.000 0.000 0.269 35 T C 2.133 176.722 174.700 -0.184 0.000 1.054 35 T CA 1.746 63.526 62.100 -0.534 0.000 1.135 35 T CB -1.129 67.317 68.868 -0.702 0.000 0.869 35 T HN 0.217 nan 8.240 nan 0.000 0.466 36 G N 0.947 109.656 108.800 -0.152 0.000 2.396 36 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 36 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 36 G C 1.634 176.515 174.900 -0.031 0.000 1.166 36 G CA 0.667 45.719 45.100 -0.081 0.000 0.793 36 G HN 0.465 nan 8.290 nan 0.000 0.533 37 V N 1.014 120.927 119.914 -0.002 0.000 2.287 37 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 37 V C 2.694 178.804 176.094 0.026 0.000 1.053 37 V CA 1.705 64.017 62.300 0.020 0.000 1.027 37 V CB -0.556 31.294 31.823 0.046 0.000 0.646 37 V HN 0.358 nan 8.190 nan 0.000 0.447 38 L N 0.992 122.259 121.223 0.073 0.000 2.012 38 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 38 L C 2.438 179.299 176.870 -0.015 0.000 1.073 38 L CA 2.496 57.368 54.840 0.052 0.000 0.748 38 L CB -0.990 41.167 42.059 0.164 0.000 0.891 38 L HN 0.221 nan 8.230 nan 0.000 0.431 39 A N -1.140 121.675 122.820 -0.009 0.000 1.902 39 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 39 A C 2.172 179.755 177.584 -0.003 0.000 1.181 39 A CA 1.807 53.840 52.037 -0.007 0.000 0.623 39 A CB -0.606 18.389 19.000 -0.007 0.000 0.818 39 A HN 0.678 nan 8.150 nan 0.000 0.443 40 Q N -0.875 118.920 119.800 -0.008 0.000 2.050 40 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 40 Q C 2.332 178.325 176.000 -0.011 0.000 0.980 40 Q CA 1.465 57.265 55.803 -0.005 0.000 0.840 40 Q CB -0.218 28.515 28.738 -0.009 0.000 0.898 40 Q HN 0.621 nan 8.270 nan 0.000 0.424 41 Q N 0.399 120.182 119.800 -0.028 0.000 2.079 41 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 41 Q C 2.212 178.170 176.000 -0.070 0.000 0.974 41 Q CA 1.031 56.806 55.803 -0.046 0.000 0.840 41 Q CB -0.100 28.602 28.738 -0.060 0.000 0.898 41 Q HN 0.433 nan 8.270 nan 0.000 0.430 42 L N -0.492 120.664 121.223 -0.112 0.000 2.109 42 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 42 L C 1.308 178.215 176.870 0.062 0.000 1.086 42 L CA 0.783 55.502 54.840 -0.201 0.000 0.760 42 L CB -0.623 41.162 42.059 -0.457 0.000 0.910 42 L HN 0.340 nan 8.230 nan 0.000 0.437 43 G N -0.872 107.979 108.800 0.086 0.000 2.693 43 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.226 43 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.226 43 G C 0.563 175.570 174.900 0.179 0.000 1.354 43 G CA -0.068 45.105 45.100 0.121 0.000 0.873 43 G HN 0.289 nan 8.290 nan 0.000 0.562 44 A N -1.292 121.596 122.820 0.113 0.000 2.119 44 A HA 0.187 4.507 4.320 -0.000 0.000 0.217 44 A C 1.793 179.400 177.584 0.039 0.000 1.153 44 A CA 2.221 54.299 52.037 0.068 0.000 0.692 44 A CB -0.260 18.760 19.000 0.033 0.000 0.799 44 A HN 0.614 nan 8.150 nan 0.000 0.458 45 D N -1.287 119.134 120.400 0.036 0.000 2.363 45 D HA 0.153 4.793 4.640 -0.000 0.000 0.226 45 D C -0.337 175.671 176.300 -0.487 0.000 1.020 45 D CA 0.697 54.561 54.000 -0.226 0.000 0.892 45 D CB -0.041 40.557 40.800 -0.337 0.000 0.900 45 D HN 0.450 nan 8.370 nan 0.000 0.531 46 F N -0.299 119.647 119.950 -0.007 0.000 2.603 46 F HA 0.368 4.895 4.527 0.000 0.000 0.317 46 F C 0.165 175.959 175.800 -0.010 0.000 1.066 46 F CA -1.160 56.835 58.000 -0.008 0.000 0.941 46 F CB 2.160 41.157 39.000 -0.005 0.000 1.291 46 F HN -0.426 nan 8.300 nan 0.000 0.472 47 E N 1.201 121.511 120.200 0.184 0.000 2.292 47 E HA 0.645 4.995 4.350 -0.000 0.000 0.272 47 E C -2.065 174.580 176.600 0.074 0.000 0.881 47 E CA -0.629 55.826 56.400 0.092 0.000 0.754 47 E CB 2.429 32.154 29.700 0.042 0.000 1.201 47 E HN 0.435 nan 8.360 nan 0.000 0.425 48 V N 5.552 125.488 119.914 0.036 0.000 2.459 48 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 48 V C -0.120 175.953 176.094 -0.035 0.000 1.029 48 V CA -0.577 61.726 62.300 0.005 0.000 0.874 48 V CB 1.484 33.298 31.823 -0.013 0.000 0.985 48 V HN 0.614 nan 8.190 nan 0.000 0.438 49 I N 3.906 124.440 120.570 -0.060 0.000 2.389 49 I HA 0.412 4.582 4.170 -0.000 0.000 0.288 49 I C -0.046 176.010 176.117 -0.102 0.000 0.999 49 I CA -0.362 60.866 61.300 -0.120 0.000 1.129 49 I CB 1.741 39.597 38.000 -0.240 0.000 1.288 49 I HN 0.599 nan 8.210 nan 0.000 0.444 50 E N 6.506 126.655 120.200 -0.086 0.000 2.081 50 E HA 0.269 4.619 4.350 -0.000 0.000 0.281 50 E C -0.712 175.900 176.600 0.020 0.000 0.986 50 E CA -0.339 56.021 56.400 -0.067 0.000 0.796 50 E CB 1.166 30.812 29.700 -0.090 0.000 1.085 50 E HN 0.384 nan 8.360 nan 0.000 0.398 51 E N 2.407 122.649 120.200 0.070 0.000 3.898 51 E HA 0.205 4.555 4.350 -0.000 0.000 0.219 51 E C -0.565 176.055 176.600 0.034 0.000 1.207 51 E CA -0.316 56.178 56.400 0.157 0.000 1.240 51 E CB 1.299 31.215 29.700 0.361 0.000 1.239 51 E HN 0.574 nan 8.360 nan 0.000 0.422 52 G N 1.149 109.974 108.800 0.041 0.000 2.372 52 G HA2 0.503 4.463 3.960 -0.000 0.000 0.323 52 G HA3 0.503 4.463 3.960 -0.000 0.000 0.323 52 G C -0.946 173.967 174.900 0.021 0.000 1.152 52 G CA -0.455 44.657 45.100 0.021 0.000 0.906 52 G HN 0.153 nan 8.290 nan 0.000 0.460 53 L N 2.307 123.448 121.223 -0.137 0.000 2.372 53 L HA 0.562 4.902 4.340 -0.000 0.000 0.274 53 L C 0.310 177.083 176.870 -0.162 0.000 0.988 53 L CA -0.499 54.217 54.840 -0.208 0.000 0.833 53 L CB 1.658 43.545 42.059 -0.287 0.000 1.236 53 L HN 0.416 nan 8.230 nan 0.000 0.410 54 S N 4.001 119.576 115.700 -0.209 0.000 2.558 54 S HA 0.419 4.889 4.470 -0.000 0.000 0.288 54 S C 1.189 175.752 174.600 -0.061 0.000 1.318 54 S CA 0.467 58.617 58.200 -0.083 0.000 1.056 54 S CB 0.674 63.848 63.200 -0.044 0.000 0.853 54 S HN 1.615 nan 8.310 nan 0.000 0.505 55 A N 1.478 124.286 122.820 -0.019 0.000 3.383 55 A HA -0.228 4.092 4.320 -0.000 0.000 0.264 55 A C 0.727 178.323 177.584 0.021 0.000 1.154 55 A CA 1.259 53.310 52.037 0.023 0.000 1.179 55 A CB -1.809 17.224 19.000 0.055 0.000 1.133 55 A HN 0.803 nan 8.150 nan 0.000 0.933 56 R N 1.062 121.538 120.500 -0.040 0.000 2.623 56 R HA 0.381 4.721 4.340 -0.000 0.000 0.271 56 R C 0.745 177.020 176.300 -0.042 0.000 1.043 56 R CA 0.963 57.024 56.100 -0.065 0.000 1.083 56 R CB 0.292 30.491 30.300 -0.167 0.000 0.974 56 R HN 0.755 nan 8.270 nan 0.000 0.436 57 T N -0.232 114.291 114.554 -0.051 0.000 2.937 57 T HA 0.179 4.529 4.350 -0.000 0.000 0.283 57 T C 1.497 176.169 174.700 -0.045 0.000 1.012 57 T CA -0.209 61.832 62.100 -0.099 0.000 0.997 57 T CB 1.540 70.248 68.868 -0.266 0.000 1.136 57 T HN 0.725 nan 8.240 nan 0.000 0.551 58 T N -0.101 114.430 114.554 -0.039 0.000 2.595 58 T HA -0.126 4.224 4.350 -0.000 0.000 0.264 58 T C 1.066 175.784 174.700 0.031 0.000 1.058 58 T CA 1.624 63.740 62.100 0.026 0.000 1.166 58 T CB -0.645 68.239 68.868 0.027 0.000 0.863 58 T HN 0.922 nan 8.240 nan 0.000 0.415 59 N N 0.314 118.998 118.700 -0.026 0.000 2.527 59 N HA 0.231 4.971 4.740 -0.000 0.000 0.279 59 N C -1.000 174.486 175.510 -0.041 0.000 1.571 59 N CA -0.511 52.537 53.050 -0.004 0.000 0.858 59 N CB -0.529 37.966 38.487 0.013 0.000 1.422 59 N HN 0.671 nan 8.380 nan 0.000 0.491 60 I N 0.370 120.875 120.570 -0.109 0.000 2.498 60 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 60 I C -1.123 174.965 176.117 -0.049 0.000 1.032 60 I CA -0.503 60.723 61.300 -0.125 0.000 1.073 60 I CB 1.616 39.440 38.000 -0.294 0.000 1.251 60 I HN -0.128 nan 8.210 nan 0.000 0.426 61 D N 6.219 126.655 120.400 0.060 0.000 2.424 61 D HA 0.050 4.690 4.640 -0.000 0.000 0.244 61 D C -0.466 176.008 176.300 0.290 0.000 1.134 61 D CA 0.413 54.491 54.000 0.131 0.000 0.881 61 D CB 0.840 41.709 40.800 0.115 0.000 1.191 61 D HN 0.412 nan 8.370 nan 0.000 0.445 62 D N 2.280 122.864 120.400 0.308 0.000 2.249 62 D HA 0.103 4.743 4.640 -0.000 0.000 0.246 62 D C -1.632 174.785 176.300 0.196 0.000 1.114 62 D CA -1.861 52.390 54.000 0.419 0.000 0.854 62 D CB 1.752 42.791 40.800 0.397 0.000 1.132 62 D HN 0.047 nan 8.370 nan 0.000 0.461 63 P HA -0.070 nan 4.420 nan 0.000 0.230 63 P C 1.024 178.306 177.300 -0.029 0.000 1.158 63 P CA 0.835 63.944 63.100 0.016 0.000 0.769 63 P CB 0.061 31.729 31.700 -0.053 0.000 0.807 64 T N -5.425 109.103 114.554 -0.044 0.000 3.060 64 T HA 0.125 4.475 4.350 -0.000 0.000 0.249 64 T C 0.268 174.970 174.700 0.002 0.000 1.079 64 T CA -0.028 62.044 62.100 -0.047 0.000 1.013 64 T CB -0.036 68.785 68.868 -0.078 0.000 0.975 64 T HN -0.070 nan 8.240 nan 0.000 0.518 65 D N 0.981 121.404 120.400 0.038 0.000 2.688 65 D HA 0.214 4.854 4.640 -0.000 0.000 0.210 65 D C -2.672 173.662 176.300 0.058 0.000 1.333 65 D CA -1.434 52.591 54.000 0.042 0.000 0.920 65 D CB 2.369 43.199 40.800 0.049 0.000 1.554 65 D HN -0.124 nan 8.370 nan 0.000 0.579 66 P HA 0.125 nan 4.420 nan 0.000 0.245 66 P C 0.710 178.046 177.300 0.059 0.000 1.212 66 P CA 0.100 63.233 63.100 0.055 0.000 0.774 66 P CB 0.348 32.075 31.700 0.045 0.000 0.999 67 R N -0.524 120.004 120.500 0.047 0.000 2.300 67 R HA 0.272 4.612 4.340 -0.000 0.000 0.199 67 R C 1.682 177.992 176.300 0.017 0.000 0.920 67 R CA 0.184 56.304 56.100 0.034 0.000 1.046 67 R CB -0.047 30.255 30.300 0.004 0.000 0.984 67 R HN 0.245 nan 8.270 nan 0.000 0.493 68 L N 0.352 121.598 121.223 0.038 0.000 2.640 68 L HA 0.145 4.485 4.340 -0.000 0.000 0.230 68 L C 0.476 177.362 176.870 0.026 0.000 1.123 68 L CA -0.230 54.623 54.840 0.022 0.000 0.900 68 L CB -0.037 42.062 42.059 0.067 0.000 1.146 68 L HN 0.060 nan 8.230 nan 0.000 0.484 69 N N 1.404 120.137 118.700 0.056 0.000 2.402 69 N HA 0.048 4.788 4.740 -0.000 0.000 0.252 69 N C 1.113 176.693 175.510 0.116 0.000 1.118 69 N CA 0.340 53.429 53.050 0.064 0.000 0.945 69 N CB 1.810 40.342 38.487 0.075 0.000 1.147 69 N HN 0.129 nan 8.380 nan 0.000 0.495 70 G N 3.298 112.170 108.800 0.120 0.000 2.476 70 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 70 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 70 G C 1.296 176.409 174.900 0.355 0.000 1.164 70 G CA 1.073 46.344 45.100 0.285 0.000 0.768 70 G HN 0.690 nan 8.290 nan 0.000 0.560 71 A N 0.438 123.380 122.820 0.203 0.000 2.015 71 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 71 A C 2.639 180.302 177.584 0.131 0.000 1.163 71 A CA 2.057 54.176 52.037 0.137 0.000 0.646 71 A CB -0.385 18.664 19.000 0.080 0.000 0.806 71 A HN 0.306 nan 8.150 nan 0.000 0.448 72 S N -2.245 113.548 115.700 0.155 0.000 2.423 72 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 72 S C 1.661 176.375 174.600 0.191 0.000 1.014 72 S CA 1.322 59.608 58.200 0.144 0.000 0.965 72 S CB -0.349 62.933 63.200 0.138 0.000 0.785 72 S HN 0.764 nan 8.310 nan 0.000 0.495 73 Y N 0.727 121.098 120.300 0.119 0.000 2.522 73 Y HA 0.275 4.825 4.550 -0.000 0.000 0.277 73 Y C 1.806 177.753 175.900 0.077 0.000 1.104 73 Y CA 0.059 58.242 58.100 0.138 0.000 1.260 73 Y CB -0.184 38.416 38.460 0.233 0.000 1.151 73 Y HN 0.130 nan 8.280 nan 0.000 0.539 74 L N 1.706 123.032 121.223 0.173 0.000 2.012 74 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 74 L C -1.031 175.745 176.870 -0.156 0.000 1.073 74 L CA 2.098 56.823 54.840 -0.191 0.000 0.748 74 L CB -1.566 40.223 42.059 -0.450 0.000 0.891 74 L HN 0.044 nan 8.230 nan 0.000 0.431 75 P HA -0.073 nan 4.420 nan 0.000 0.217 75 P C 1.812 179.058 177.300 -0.091 0.000 1.150 75 P CA 1.541 64.595 63.100 -0.077 0.000 0.832 75 P CB 0.014 31.688 31.700 -0.043 0.000 0.787 76 S N -1.179 114.448 115.700 -0.123 0.000 2.383 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 76 S C 2.090 176.572 174.600 -0.197 0.000 1.026 76 S CA 1.215 59.316 58.200 -0.164 0.000 0.981 76 S CB -1.454 61.617 63.200 -0.215 0.000 0.818 76 S HN 0.269 nan 8.310 nan 0.000 0.472 77 C N 1.776 120.939 119.300 -0.229 0.000 2.432 77 C HA 0.016 4.476 4.460 -0.000 0.000 0.277 77 C C 2.436 177.447 174.990 0.034 0.000 1.249 77 C CA 0.573 59.541 59.018 -0.085 0.000 1.725 77 C CB -1.573 26.210 27.740 0.073 0.000 2.028 77 C HN 0.561 nan 8.230 nan 0.000 0.477 78 L N 1.210 122.418 121.223 -0.024 0.000 2.017 78 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 78 L C 2.980 179.851 176.870 0.002 0.000 1.073 78 L CA 1.856 56.697 54.840 0.003 0.000 0.745 78 L CB -0.752 41.284 42.059 -0.039 0.000 0.894 78 L HN 0.431 nan 8.230 nan 0.000 0.432 79 A N -0.971 121.828 122.820 -0.035 0.000 2.014 79 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 79 A C 2.329 179.878 177.584 -0.059 0.000 1.163 79 A CA 1.901 53.921 52.037 -0.028 0.000 0.652 79 A CB -0.708 18.271 19.000 -0.035 0.000 0.808 79 A HN 0.372 nan 8.150 nan 0.000 0.449 80 T N -0.832 113.641 114.554 -0.135 0.000 2.821 80 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 80 T C 1.516 176.027 174.700 -0.315 0.000 1.046 80 T CA 1.465 63.405 62.100 -0.266 0.000 1.139 80 T CB -0.318 68.285 68.868 -0.443 0.000 0.871 80 T HN 0.626 nan 8.240 nan 0.000 0.454 81 H N -0.049 119.014 119.070 -0.010 0.000 2.586 81 H HA 0.352 4.907 4.556 -0.000 0.000 0.273 81 H C 0.612 175.909 175.328 -0.051 0.000 0.997 81 H CA -0.182 55.857 56.048 -0.014 0.000 1.177 81 H CB -0.078 29.688 29.762 0.005 0.000 1.471 81 H HN 0.297 nan 8.280 nan 0.000 0.538 82 L N 3.750 124.987 121.223 0.023 0.000 2.506 82 L HA 0.027 4.367 4.340 -0.000 0.000 0.281 82 L C -1.641 175.090 176.870 -0.231 0.000 1.228 82 L CA -1.281 53.507 54.840 -0.088 0.000 0.850 82 L CB 0.021 42.089 42.059 0.015 0.000 1.110 82 L HN -0.005 nan 8.230 nan 0.000 0.496 83 P HA 0.354 nan 4.420 nan 0.000 0.278 83 P C -1.067 176.077 177.300 -0.260 0.000 1.238 83 P CA -0.282 62.401 63.100 -0.694 0.000 0.794 83 P CB 1.374 32.398 31.700 -1.126 0.000 0.955 84 L N 1.810 122.941 121.223 -0.153 0.000 2.422 84 L HA 0.360 4.700 4.340 -0.000 0.000 0.264 84 L C 0.878 177.730 176.870 -0.030 0.000 0.984 84 L CA -0.501 54.306 54.840 -0.055 0.000 0.819 84 L CB 2.573 44.625 42.059 -0.010 0.000 1.330 84 L HN 0.283 nan 8.230 nan 0.000 0.410 85 D N 1.238 121.637 120.400 -0.002 0.000 2.379 85 D HA 0.181 4.821 4.640 -0.000 0.000 0.218 85 D C -0.346 175.978 176.300 0.040 0.000 1.006 85 D CA 0.793 54.804 54.000 0.020 0.000 0.893 85 D CB 1.523 42.341 40.800 0.030 0.000 1.019 85 D HN 0.086 nan 8.370 nan 0.000 0.503 86 L N 0.772 122.024 121.223 0.049 0.000 2.505 86 L HA 0.330 4.670 4.340 -0.000 0.000 0.259 86 L C -1.750 175.155 176.870 0.059 0.000 0.952 86 L CA -0.735 54.139 54.840 0.056 0.000 0.840 86 L CB 2.436 44.537 42.059 0.070 0.000 1.358 86 L HN -0.343 nan 8.230 nan 0.000 0.409 87 V N 5.495 125.446 119.914 0.061 0.000 2.448 87 V HA 0.525 4.645 4.120 -0.000 0.000 0.295 87 V C -0.056 176.101 176.094 0.106 0.000 1.025 87 V CA -0.437 61.911 62.300 0.079 0.000 0.859 87 V CB 1.600 33.454 31.823 0.051 0.000 0.988 87 V HN 0.587 nan 8.190 nan 0.000 0.431 88 I N 6.123 126.783 120.570 0.151 0.000 2.321 88 I HA 0.481 4.651 4.170 -0.000 0.000 0.291 88 I C -0.226 176.033 176.117 0.236 0.000 0.998 88 I CA -0.064 61.341 61.300 0.176 0.000 1.227 88 I CB 1.134 39.264 38.000 0.217 0.000 1.368 88 I HN 0.481 nan 8.210 nan 0.000 0.466 92 G N -0.851 108.035 108.800 0.144 0.000 2.480 92 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.193 92 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.193 92 G C 0.677 175.605 174.900 0.047 0.000 1.004 92 G CA 0.360 45.540 45.100 0.133 0.000 0.696 92 G HN 0.549 nan 8.290 nan 0.000 0.478 93 T N 1.660 116.235 114.554 0.035 0.000 2.684 93 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 93 T C 2.162 176.938 174.700 0.126 0.000 1.036 93 T CA 1.677 63.790 62.100 0.023 0.000 1.148 93 T CB -0.255 68.583 68.868 -0.050 0.000 0.863 93 T HN 0.378 nan 8.240 nan 0.000 0.436 94 N N 1.157 119.915 118.700 0.097 0.000 2.331 94 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 94 N C 1.305 176.865 175.510 0.084 0.000 1.019 94 N CA 0.881 54.004 53.050 0.122 0.000 0.881 94 N CB -0.354 38.187 38.487 0.089 0.000 0.972 94 N HN 0.430 nan 8.380 nan 0.000 0.435 95 D N -0.476 119.901 120.400 -0.038 0.000 2.263 95 D HA -0.103 4.537 4.640 -0.000 0.000 0.208 95 D C 1.726 178.040 176.300 0.025 0.000 0.971 95 D CA 1.094 55.001 54.000 -0.155 0.000 0.867 95 D CB -0.263 40.451 40.800 -0.144 0.000 0.929 95 D HN 0.390 nan 8.370 nan 0.000 0.492 96 T N -2.245 112.348 114.554 0.065 0.000 3.148 96 T HA 0.048 4.398 4.350 -0.000 0.000 0.253 96 T C 0.706 175.422 174.700 0.028 0.000 1.134 96 T CA -0.295 61.845 62.100 0.068 0.000 1.051 96 T CB -0.098 68.819 68.868 0.081 0.000 0.959 96 T HN -0.093 nan 8.240 nan 0.000 0.525 97 K N 0.938 121.264 120.400 -0.123 0.000 2.448 97 K HA 0.415 4.735 4.320 -0.000 0.000 0.278 97 K C 1.514 177.833 176.600 -0.469 0.000 1.009 97 K CA 0.068 56.018 56.287 -0.562 0.000 0.995 97 K CB 0.598 32.441 32.500 -1.095 0.000 0.917 97 K HN 0.211 nan 8.250 nan 0.000 0.481 98 A N 3.314 125.907 122.820 -0.379 0.000 1.978 98 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 98 A C 1.834 179.321 177.584 -0.161 0.000 1.170 98 A CA 1.492 53.415 52.037 -0.189 0.000 0.636 98 A CB -0.799 18.128 19.000 -0.121 0.000 0.810 98 A HN 0.884 nan 8.150 nan 0.000 0.448 99 Y N -3.278 116.860 120.300 -0.270 0.000 2.497 99 Y HA 0.073 4.623 4.550 0.000 0.000 0.292 99 Y C 1.679 177.431 175.900 -0.246 0.000 1.137 99 Y CA 0.579 58.507 58.100 -0.287 0.000 1.285 99 Y CB -0.968 37.263 38.460 -0.381 0.000 0.991 99 Y HN 0.220 nan 8.280 nan 0.000 0.556 100 F N 0.747 120.596 119.950 -0.169 0.000 2.558 100 F HA 0.149 4.676 4.527 0.000 0.000 0.298 100 F C 0.959 176.736 175.800 -0.039 0.000 1.119 100 F CA 0.426 58.380 58.000 -0.077 0.000 1.451 100 F CB -0.105 38.799 39.000 -0.159 0.000 1.091 100 F HN -0.153 nan 8.300 nan 0.000 0.563 101 R N 0.800 121.364 120.500 0.106 0.000 3.416 101 R HA -0.196 4.144 4.340 -0.000 0.000 0.263 101 R C -0.424 175.913 176.300 0.061 0.000 1.053 101 R CA 0.251 56.389 56.100 0.063 0.000 0.705 101 R CB -1.800 28.535 30.300 0.058 0.000 1.124 101 R HN 0.308 nan 8.270 nan 0.000 0.444 102 R N 0.448 120.985 120.500 0.062 0.000 2.474 102 R HA 0.273 4.613 4.340 -0.000 0.000 0.295 102 R C 0.746 177.052 176.300 0.010 0.000 0.980 102 R CA -0.078 56.039 56.100 0.029 0.000 0.934 102 R CB 1.375 31.680 30.300 0.007 0.000 1.101 102 R HN 0.194 nan 8.270 nan 0.000 0.469 103 T N -0.618 113.937 114.554 0.002 0.000 2.902 103 T HA 0.242 4.592 4.350 -0.000 0.000 0.280 103 T C -1.903 172.789 174.700 -0.013 0.000 0.992 103 T CA -1.875 60.220 62.100 -0.008 0.000 1.015 103 T CB 1.477 70.339 68.868 -0.009 0.000 1.044 103 T HN 0.218 nan 8.240 nan 0.000 0.520 104 P HA -0.089 nan 4.420 nan 0.000 0.216 104 P C 1.714 179.010 177.300 -0.006 0.000 1.153 104 P CA 0.400 63.480 63.100 -0.034 0.000 0.858 104 P CB -0.084 31.581 31.700 -0.059 0.000 0.789 105 L N 0.120 121.337 121.223 -0.010 0.000 2.042 105 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 105 L C 1.615 178.490 176.870 0.009 0.000 1.076 105 L CA 2.109 56.947 54.840 -0.004 0.000 0.749 105 L CB -1.436 40.611 42.059 -0.019 0.000 0.893 105 L HN -0.108 nan 8.230 nan 0.000 0.432 106 D N -0.279 120.123 120.400 0.003 0.000 2.123 106 D HA -0.205 4.435 4.640 -0.000 0.000 0.196 106 D C 2.301 178.610 176.300 0.016 0.000 0.992 106 D CA 2.042 56.043 54.000 0.003 0.000 0.833 106 D CB -0.136 40.662 40.800 -0.003 0.000 0.954 106 D HN 0.483 nan 8.370 nan 0.000 0.455 107 I N 1.103 121.694 120.570 0.034 0.000 2.252 107 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 107 I C 2.546 178.772 176.117 0.181 0.000 1.102 107 I CA 0.839 62.187 61.300 0.080 0.000 1.385 107 I CB -0.262 37.782 38.000 0.074 0.000 1.064 107 I HN -0.097 nan 8.210 nan 0.000 0.414 108 A N 1.163 124.112 122.820 0.215 0.000 1.940 108 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 108 A C 2.311 179.933 177.584 0.063 0.000 1.176 108 A CA 1.508 53.683 52.037 0.230 0.000 0.631 108 A CB -0.873 18.240 19.000 0.189 0.000 0.814 108 A HN 0.384 nan 8.150 nan 0.000 0.446 109 L N -0.372 120.872 121.223 0.035 0.000 2.046 109 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 109 L C 2.042 178.915 176.870 0.004 0.000 1.077 109 L CA 0.422 55.264 54.840 0.004 0.000 0.747 109 L CB -0.992 41.064 42.059 -0.005 0.000 0.896 109 L HN 0.486 nan 8.230 nan 0.000 0.432 113 V N 3.481 123.397 119.914 0.002 0.000 2.287 113 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 113 V C 2.555 178.655 176.094 0.010 0.000 1.053 113 V CA 2.430 64.737 62.300 0.011 0.000 1.027 113 V CB -0.942 30.890 31.823 0.016 0.000 0.646 113 V HN 0.557 nan 8.190 nan 0.000 0.447 114 L N -0.596 120.634 121.223 0.013 0.000 2.046 114 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 114 L C 2.465 179.331 176.870 -0.006 0.000 1.077 114 L CA 1.040 55.886 54.840 0.011 0.000 0.747 114 L CB -0.756 41.336 42.059 0.055 0.000 0.896 114 L HN 0.199 nan 8.230 nan 0.000 0.432 115 V N -0.464 119.447 119.914 -0.004 0.000 2.343 115 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 115 V C 2.573 178.671 176.094 0.006 0.000 1.051 115 V CA 2.370 64.672 62.300 0.002 0.000 1.036 115 V CB -0.835 30.991 31.823 0.005 0.000 0.654 115 V HN 0.472 nan 8.190 nan 0.000 0.451 116 T N -0.582 113.977 114.554 0.009 0.000 2.788 116 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 116 T C 1.925 176.626 174.700 0.002 0.000 1.044 116 T CA 1.593 63.700 62.100 0.012 0.000 1.139 116 T CB -0.263 68.616 68.868 0.018 0.000 0.867 116 T HN 0.548 nan 8.240 nan 0.000 0.454 117 Q N 0.161 119.956 119.800 -0.008 0.000 2.124 117 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 117 Q C 2.551 178.535 176.000 -0.026 0.000 0.977 117 Q CA 1.140 56.931 55.803 -0.020 0.000 0.850 117 Q CB -0.323 28.393 28.738 -0.037 0.000 0.901 117 Q HN 0.373 nan 8.270 nan 0.000 0.429 118 V N 1.017 120.915 119.914 -0.027 0.000 2.307 118 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 118 V C 2.159 178.252 176.094 -0.002 0.000 1.045 118 V CA 1.472 63.760 62.300 -0.020 0.000 1.024 118 V CB -0.526 31.289 31.823 -0.013 0.000 0.651 118 V HN 0.359 nan 8.190 nan 0.000 0.449 119 L N 0.846 122.072 121.223 0.005 0.000 2.187 119 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 119 L C 2.237 179.113 176.870 0.010 0.000 1.100 119 L CA 1.952 56.798 54.840 0.011 0.000 0.765 119 L CB -0.894 41.174 42.059 0.014 0.000 0.904 119 L HN 0.597 nan 8.230 nan 0.000 0.437 120 T N -5.130 109.428 114.554 0.006 0.000 3.145 120 T HA 0.065 4.415 4.350 -0.000 0.000 0.255 120 T C 1.413 176.117 174.700 0.006 0.000 1.039 120 T CA 0.310 62.414 62.100 0.006 0.000 0.928 120 T CB 0.075 68.946 68.868 0.005 0.000 1.029 120 T HN 0.290 nan 8.240 nan 0.000 0.554 121 S N 0.653 116.356 115.700 0.006 0.000 2.593 121 S HA 0.525 4.995 4.470 -0.000 0.000 0.217 121 S C 1.126 175.739 174.600 0.022 0.000 0.966 121 S CA -0.276 57.928 58.200 0.006 0.000 0.914 121 S CB -0.476 62.723 63.200 -0.001 0.000 0.776 121 S HN 0.758 nan 8.310 nan 0.000 0.523 122 A N 0.847 123.683 122.820 0.026 0.000 2.531 122 A HA 0.504 4.824 4.320 -0.000 0.000 0.236 122 A C 1.631 179.239 177.584 0.040 0.000 1.062 122 A CA 0.332 52.392 52.037 0.040 0.000 0.760 122 A CB -0.998 18.021 19.000 0.032 0.000 0.995 122 A HN 1.517 nan 8.150 nan 0.000 0.501 123 G N 1.100 109.937 108.800 0.062 0.000 2.304 123 G HA2 0.038 3.998 3.960 -0.000 0.000 0.252 123 G HA3 0.038 3.998 3.960 -0.000 0.000 0.252 123 G C 1.913 176.844 174.900 0.052 0.000 1.014 123 G CA 1.051 46.179 45.100 0.046 0.000 0.619 123 G HN 2.912 nan 8.290 nan 0.000 0.525 124 G N -1.056 107.774 108.800 0.050 0.000 2.651 124 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.315 124 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.315 124 G C 0.401 175.311 174.900 0.017 0.000 1.258 124 G CA 1.493 46.615 45.100 0.037 0.000 1.002 124 G HN 1.632 nan 8.290 nan 0.000 0.551 125 V N 1.712 121.635 119.914 0.015 0.000 2.294 125 V HA 0.573 4.693 4.120 -0.000 0.000 0.272 125 V C 1.299 177.393 176.094 -0.000 0.000 1.027 125 V CA 1.007 63.307 62.300 0.001 0.000 0.823 125 V CB 0.025 31.844 31.823 -0.007 0.000 1.030 125 V HN 2.611 nan 8.190 nan 0.000 0.457 126 G N 3.732 112.527 108.800 -0.009 0.000 2.160 126 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.251 126 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.251 126 G C 0.295 175.167 174.900 -0.046 0.000 1.008 126 G CA 0.538 45.624 45.100 -0.024 0.000 0.724 126 G HN 1.066 nan 8.290 nan 0.000 0.514 127 T N -3.782 110.743 114.554 -0.049 0.000 2.949 127 T HA 0.685 5.035 4.350 -0.000 0.000 0.287 127 T C 1.374 175.978 174.700 -0.159 0.000 1.034 127 T CA 0.757 62.773 62.100 -0.139 0.000 1.018 127 T CB 1.732 70.531 68.868 -0.115 0.000 1.135 127 T HN 0.882 nan 8.240 nan 0.000 0.532 128 T N -1.686 112.678 114.554 -0.316 0.000 3.107 128 T HA 0.239 4.589 4.350 -0.000 0.000 0.249 128 T C 0.178 174.793 174.700 -0.141 0.000 1.096 128 T CA -0.309 61.656 62.100 -0.225 0.000 1.012 128 T CB -0.941 67.782 68.868 -0.242 0.000 0.977 128 T HN 0.640 nan 8.240 nan 0.000 0.527 129 Y N 3.040 123.340 120.300 -0.000 0.000 2.336 129 Y HA 0.376 4.926 4.550 -0.001 0.000 0.331 129 Y C -1.756 174.146 175.900 0.003 0.000 1.211 129 Y CA -2.726 55.376 58.100 0.003 0.000 1.346 129 Y CB 0.705 39.168 38.460 0.005 0.000 1.271 129 Y HN 0.097 nan 8.280 nan 0.000 0.538 130 P HA 0.188 nan 4.420 nan 0.000 0.276 130 P C -1.095 176.252 177.300 0.078 0.000 1.261 130 P CA -0.549 62.611 63.100 0.099 0.000 0.800 130 P CB 0.799 32.544 31.700 0.075 0.000 1.066 131 A N 1.990 124.840 122.820 0.051 0.000 2.462 131 A HA 0.412 4.732 4.320 -0.000 0.000 0.243 131 A C -1.821 175.781 177.584 0.030 0.000 1.076 131 A CA -0.900 51.158 52.037 0.035 0.000 0.773 131 A CB -1.400 17.616 19.000 0.026 0.000 1.010 131 A HN 0.443 nan 8.150 nan 0.000 0.493 132 P HA 0.220 nan 4.420 nan 0.000 0.274 132 P C -0.400 176.916 177.300 0.027 0.000 1.246 132 P CA -0.325 62.789 63.100 0.023 0.000 0.795 132 P CB 0.573 32.285 31.700 0.020 0.000 1.006 133 K N -0.301 120.118 120.400 0.032 0.000 2.149 133 K HA 0.429 4.749 4.320 -0.000 0.000 0.245 133 K C -0.279 176.344 176.600 0.039 0.000 1.024 133 K CA -0.561 55.747 56.287 0.035 0.000 0.899 133 K CB 0.417 32.940 32.500 0.039 0.000 1.038 133 K HN 0.180 nan 8.250 nan 0.000 0.496 134 V N 1.969 121.908 119.914 0.042 0.000 2.789 134 V HA 0.480 4.600 4.120 -0.000 0.000 0.311 134 V C -1.903 174.225 176.094 0.058 0.000 1.073 134 V CA -0.973 61.356 62.300 0.049 0.000 0.921 134 V CB 1.866 33.714 31.823 0.041 0.000 1.009 134 V HN 0.520 nan 8.190 nan 0.000 0.426 135 L N 6.596 127.859 121.223 0.066 0.000 2.376 135 L HA 0.697 5.037 4.340 -0.000 0.000 0.275 135 L C -0.867 176.053 176.870 0.083 0.000 0.987 135 L CA -0.095 54.786 54.840 0.069 0.000 0.828 135 L CB 1.923 44.008 42.059 0.044 0.000 1.249 135 L HN 0.478 nan 8.230 nan 0.000 0.409 136 V N 6.027 126.005 119.914 0.105 0.000 2.406 136 V HA 0.451 4.571 4.120 -0.000 0.000 0.272 136 V C -0.234 175.931 176.094 0.118 0.000 1.043 136 V CA -0.435 61.936 62.300 0.119 0.000 0.915 136 V CB 1.415 33.333 31.823 0.159 0.000 0.988 136 V HN 0.536 nan 8.190 nan 0.000 0.466 137 V N 4.755 124.742 119.914 0.123 0.000 2.444 137 V HA 0.388 4.508 4.120 -0.000 0.000 0.294 137 V C 0.266 176.511 176.094 0.251 0.000 1.022 137 V CA -0.603 61.740 62.300 0.072 0.000 0.850 137 V CB 2.077 33.935 31.823 0.059 0.000 0.992 137 V HN 0.969 nan 8.190 nan 0.000 0.426 138 S N 6.661 122.512 115.700 0.251 0.000 2.548 138 S HA 0.491 4.961 4.470 -0.000 0.000 0.277 138 S C -2.157 172.474 174.600 0.052 0.000 1.315 138 S CA -1.091 57.253 58.200 0.239 0.000 1.050 138 S CB 1.014 64.311 63.200 0.162 0.000 0.918 138 S HN 0.604 nan 8.310 nan 0.000 0.497 139 P HA 0.353 nan 4.420 nan 0.000 0.274 139 P C -2.745 174.544 177.300 -0.017 0.000 1.246 139 P CA -1.621 61.503 63.100 0.041 0.000 0.795 139 P CB -0.865 30.862 31.700 0.045 0.000 1.006 140 P HA 0.256 nan 4.420 nan 0.000 0.272 140 P C -2.379 174.885 177.300 -0.059 0.000 1.230 140 P CA -1.442 61.633 63.100 -0.042 0.000 0.788 140 P CB -1.441 30.238 31.700 -0.034 0.000 0.949 141 P HA 0.080 nan 4.420 nan 0.000 0.268 141 P C -0.083 177.146 177.300 -0.118 0.000 1.205 141 P CA 0.189 63.229 63.100 -0.101 0.000 0.771 141 P CB 0.229 31.874 31.700 -0.092 0.000 0.858 142 L N 1.268 122.388 121.223 -0.171 0.000 2.492 142 L HA 0.272 4.612 4.340 -0.000 0.000 0.280 142 L C 0.983 177.751 176.870 -0.170 0.000 1.240 142 L CA 0.174 54.870 54.840 -0.240 0.000 0.831 142 L CB -0.150 41.686 42.059 -0.372 0.000 1.100 142 L HN 0.418 nan 8.230 nan 0.000 0.505 143 A N 2.235 124.950 122.820 -0.175 0.000 2.346 143 A HA 0.824 5.144 4.320 -0.000 0.000 0.313 143 A C -2.428 175.093 177.584 -0.105 0.000 1.140 143 A CA -1.561 50.410 52.037 -0.110 0.000 0.826 143 A CB 0.665 19.622 19.000 -0.072 0.000 1.332 143 A HN 0.491 nan 8.150 nan 0.000 0.457 147 H N 2.728 121.931 119.070 0.222 0.000 2.767 147 H HA 0.179 4.735 4.556 0.000 0.000 0.316 147 H C -1.672 173.775 175.328 0.198 0.000 1.059 147 H CA -0.807 55.364 56.048 0.205 0.000 1.461 147 H CB 1.887 31.779 29.762 0.217 0.000 1.475 147 H HN -0.124 nan 8.280 nan 0.000 0.531 148 P HA -0.186 nan 4.420 nan 0.000 0.216 148 P C 1.773 179.282 177.300 0.348 0.000 1.150 148 P CA 1.210 64.424 63.100 0.190 0.000 0.843 148 P CB -0.059 31.692 31.700 0.085 0.000 0.787 149 W N -0.577 120.950 121.300 0.379 0.000 2.379 149 W HA -0.142 4.518 4.660 -0.000 0.000 0.307 149 W C 1.777 178.414 176.519 0.197 0.000 1.200 149 W CA 0.982 58.426 57.345 0.165 0.000 1.297 149 W CB -0.882 28.561 29.460 -0.028 0.000 1.140 149 W HN -0.078 nan 8.180 nan 0.000 0.507 150 F N 1.270 121.325 119.950 0.174 0.000 2.126 150 F HA -0.321 4.206 4.527 0.000 0.000 0.299 150 F C 2.763 178.602 175.800 0.064 0.000 1.096 150 F CA 1.597 59.655 58.000 0.096 0.000 1.255 150 F CB -0.642 38.490 39.000 0.219 0.000 0.997 150 F HN -0.053 nan 8.300 nan 0.000 0.479 151 Q N 0.376 120.338 119.800 0.269 0.000 2.112 151 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 151 Q C 2.277 178.298 176.000 0.035 0.000 0.987 151 Q CA 1.679 57.565 55.803 0.139 0.000 0.858 151 Q CB -0.421 28.385 28.738 0.114 0.000 0.905 151 Q HN 0.511 nan 8.270 nan 0.000 0.420 152 L N 0.383 121.567 121.223 -0.065 0.000 2.005 152 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 152 L C 2.489 179.181 176.870 -0.296 0.000 1.072 152 L CA 1.117 55.841 54.840 -0.193 0.000 0.744 152 L CB -0.490 41.399 42.059 -0.283 0.000 0.895 152 L HN 0.343 nan 8.230 nan 0.000 0.433 153 I N -4.289 115.978 120.570 -0.504 0.000 2.614 153 I HA -0.196 3.974 4.170 -0.000 0.000 0.258 153 I C 1.338 177.181 176.117 -0.456 0.000 1.189 153 I CA 1.415 62.406 61.300 -0.515 0.000 1.462 153 I CB -0.257 37.360 38.000 -0.638 0.000 1.092 153 I HN 0.015 nan 8.210 nan 0.000 0.442 154 F N 1.908 121.760 119.950 -0.163 0.000 2.684 154 F HA 0.332 4.859 4.527 -0.000 0.000 0.298 154 F C 0.939 176.672 175.800 -0.111 0.000 1.120 154 F CA -0.644 57.271 58.000 -0.141 0.000 1.332 154 F CB 0.129 39.043 39.000 -0.144 0.000 0.986 154 F HN 0.088 nan 8.300 nan 0.000 0.524 155 E N 0.367 120.579 120.200 0.021 0.000 2.417 155 E HA 0.285 4.635 4.350 -0.000 0.000 0.261 155 E C 1.336 177.939 176.600 0.004 0.000 1.000 155 E CA 0.986 57.390 56.400 0.007 0.000 0.919 155 E CB 0.387 30.074 29.700 -0.023 0.000 0.955 155 E HN 0.531 nan 8.360 nan 0.000 0.455 156 G N 2.923 111.728 108.800 0.008 0.000 2.205 156 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.261 156 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.261 156 G C 0.869 175.773 174.900 0.007 0.000 0.980 156 G CA 0.417 45.517 45.100 -0.000 0.000 0.632 156 G HN 0.796 nan 8.290 nan 0.000 0.533 157 G N 0.156 108.980 108.800 0.041 0.000 2.394 157 G HA2 0.054 4.014 3.960 -0.000 0.000 0.215 157 G HA3 0.054 4.014 3.960 -0.000 0.000 0.215 157 G C 1.234 176.119 174.900 -0.024 0.000 1.165 157 G CA 1.613 46.749 45.100 0.061 0.000 0.784 157 G HN 0.685 nan 8.290 nan 0.000 0.535 158 E N -0.111 120.057 120.200 -0.054 0.000 2.077 158 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 158 E C 2.390 178.949 176.600 -0.068 0.000 0.989 158 E CA 1.446 57.794 56.400 -0.088 0.000 0.800 158 E CB -0.141 29.509 29.700 -0.083 0.000 0.746 158 E HN 0.389 nan 8.360 nan 0.000 0.452 159 Q N 1.124 120.895 119.800 -0.048 0.000 2.061 159 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 159 Q C 1.813 177.781 176.000 -0.054 0.000 0.984 159 Q CA 2.143 57.918 55.803 -0.047 0.000 0.846 159 Q CB -0.022 28.695 28.738 -0.034 0.000 0.902 159 Q HN 0.190 nan 8.270 nan 0.000 0.421 160 K N -0.671 119.701 120.400 -0.048 0.000 2.057 160 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 160 K C 2.138 178.688 176.600 -0.084 0.000 1.050 160 K CA 1.682 57.936 56.287 -0.055 0.000 0.935 160 K CB -0.292 32.188 32.500 -0.033 0.000 0.715 160 K HN 0.539 nan 8.250 nan 0.000 0.439 161 T N -0.895 113.607 114.554 -0.087 0.000 2.881 161 T HA -0.149 4.201 4.350 -0.000 0.000 0.270 161 T C 2.088 176.715 174.700 -0.122 0.000 1.068 161 T CA 1.687 63.717 62.100 -0.116 0.000 1.131 161 T CB -0.815 67.981 68.868 -0.121 0.000 0.871 161 T HN 0.319 nan 8.240 nan 0.000 0.479 162 T N 0.154 114.648 114.554 -0.100 0.000 3.007 162 T HA -0.017 4.333 4.350 -0.000 0.000 0.270 162 T C 1.651 176.292 174.700 -0.098 0.000 1.107 162 T CA 0.847 62.892 62.100 -0.091 0.000 1.118 162 T CB -0.296 68.528 68.868 -0.074 0.000 0.889 162 T HN 0.465 nan 8.240 nan 0.000 0.506 163 E N 0.545 120.680 120.200 -0.109 0.000 2.472 163 E HA 0.250 4.600 4.350 -0.000 0.000 0.196 163 E C 2.063 178.560 176.600 -0.172 0.000 1.033 163 E CA -0.056 56.276 56.400 -0.115 0.000 0.886 163 E CB 0.019 29.663 29.700 -0.093 0.000 0.944 163 E HN 0.513 nan 8.360 nan 0.000 0.492 164 L N 0.841 121.917 121.223 -0.245 0.000 2.083 164 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 164 L C 2.595 179.215 176.870 -0.417 0.000 1.083 164 L CA 1.161 55.712 54.840 -0.482 0.000 0.752 164 L CB -0.587 41.087 42.059 -0.642 0.000 0.899 164 L HN 0.080 nan 8.230 nan 0.000 0.433 165 A N 0.308 123.015 122.820 -0.188 0.000 1.908 165 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 165 A C 2.443 179.943 177.584 -0.139 0.000 1.181 165 A CA 2.026 54.056 52.037 -0.012 0.000 0.627 165 A CB -0.599 18.427 19.000 0.042 0.000 0.818 165 A HN 0.384 nan 8.150 nan 0.000 0.445 166 R N -0.057 120.359 120.500 -0.140 0.000 2.066 166 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 166 R C 2.094 178.308 176.300 -0.143 0.000 1.131 166 R CA 2.129 58.144 56.100 -0.141 0.000 0.955 166 R CB -0.488 29.752 30.300 -0.100 0.000 0.851 166 R HN 0.495 nan 8.270 nan 0.000 0.432 167 V N -1.731 118.116 119.914 -0.111 0.000 2.453 167 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 167 V C 1.965 178.101 176.094 0.071 0.000 1.048 167 V CA 1.048 63.328 62.300 -0.033 0.000 1.049 167 V CB -0.994 30.824 31.823 -0.007 0.000 0.672 167 V HN 0.183 nan 8.190 nan 0.000 0.457 168 Y N 1.328 121.548 120.300 -0.134 0.000 2.293 168 Y HA -0.013 4.537 4.550 0.000 0.000 0.291 168 Y C 3.193 178.847 175.900 -0.410 0.000 1.137 168 Y CA 0.964 58.990 58.100 -0.124 0.000 1.202 168 Y CB -1.120 37.407 38.460 0.110 0.000 0.990 168 Y HN 0.411 nan 8.280 nan 0.000 0.537 169 S N -0.108 115.201 115.700 -0.652 0.000 2.356 169 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 169 S C 2.358 176.769 174.600 -0.316 0.000 1.032 169 S CA 1.189 58.850 58.200 -0.898 0.000 1.005 169 S CB -0.444 62.252 63.200 -0.841 0.000 0.867 169 S HN 0.412 nan 8.310 nan 0.000 0.449 170 A N 1.501 124.208 122.820 -0.188 0.000 1.877 170 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 170 A C 2.180 179.763 177.584 -0.001 0.000 1.186 170 A CA 1.720 53.715 52.037 -0.071 0.000 0.620 170 A CB -1.031 17.930 19.000 -0.065 0.000 0.822 170 A HN 0.582 nan 8.150 nan 0.000 0.443 171 L N -0.108 121.112 121.223 -0.006 0.000 2.012 171 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 171 L C 2.656 179.585 176.870 0.097 0.000 1.073 171 L CA 2.447 57.313 54.840 0.043 0.000 0.748 171 L CB -0.813 41.260 42.059 0.024 0.000 0.891 171 L HN 0.346 nan 8.230 nan 0.000 0.431 172 A N -1.555 121.298 122.820 0.054 0.000 1.902 172 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 172 A C 2.524 180.165 177.584 0.094 0.000 1.181 172 A CA 1.986 54.079 52.037 0.093 0.000 0.623 172 A CB -1.204 17.888 19.000 0.154 0.000 0.818 172 A HN 0.576 nan 8.150 nan 0.000 0.443 173 S N -1.454 114.289 115.700 0.071 0.000 2.356 173 S HA -0.092 4.377 4.470 -0.000 0.000 0.223 173 S C 0.895 175.554 174.600 0.098 0.000 1.032 173 S CA 0.730 58.973 58.200 0.071 0.000 1.005 173 S CB -0.499 62.731 63.200 0.050 0.000 0.867 173 S HN 0.444 nan 8.310 nan 0.000 0.449 177 V N -1.583 118.365 119.914 0.056 0.000 2.914 177 V HA 0.793 4.913 4.120 -0.000 0.000 0.314 177 V C -2.561 173.596 176.094 0.105 0.000 1.084 177 V CA -2.289 60.053 62.300 0.069 0.000 0.963 177 V CB 2.173 34.036 31.823 0.067 0.000 1.025 177 V HN -0.043 nan 8.190 nan 0.000 0.432 178 P HA 0.412 nan 4.420 nan 0.000 0.274 178 P C -1.344 176.083 177.300 0.212 0.000 1.237 178 P CA 0.024 63.207 63.100 0.140 0.000 0.793 178 P CB 0.931 32.686 31.700 0.091 0.000 0.977 179 F N 2.299 122.307 119.950 0.098 0.000 2.565 179 F HA 0.673 5.200 4.527 -0.000 0.000 0.313 179 F C -1.996 173.924 175.800 0.199 0.000 1.091 179 F CA -1.273 56.802 58.000 0.126 0.000 0.915 179 F CB 1.627 40.686 39.000 0.099 0.000 1.208 179 F HN 0.212 nan 8.300 nan 0.000 0.453 180 F N 4.823 124.106 119.950 -1.113 0.000 2.581 180 F HA 0.367 4.894 4.527 0.000 0.000 0.311 180 F C -1.452 173.646 175.800 -1.170 0.000 1.113 180 F CA -0.748 56.699 58.000 -0.923 0.000 0.935 180 F CB 1.267 40.020 39.000 -0.412 0.000 1.232 180 F HN 0.469 nan 8.300 nan 0.000 0.445 181 D N 4.464 123.955 120.400 -1.516 0.000 2.396 181 D HA 0.428 5.067 4.640 -0.000 0.000 0.225 181 D C 0.824 176.527 176.300 -0.995 0.000 1.121 181 D CA 0.307 53.779 54.000 -0.881 0.000 0.853 181 D CB 1.726 42.308 40.800 -0.363 0.000 1.043 181 D HN 0.711 nan 8.370 nan 0.000 0.500 182 A N 3.319 125.824 122.820 -0.524 0.000 1.978 182 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 182 A C 2.034 179.446 177.584 -0.287 0.000 1.170 182 A CA 1.664 53.519 52.037 -0.303 0.000 0.636 182 A CB -0.732 18.184 19.000 -0.140 0.000 0.810 182 A HN 0.630 nan 8.150 nan 0.000 0.448 183 G N -0.229 108.420 108.800 -0.251 0.000 2.509 183 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.218 183 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.218 183 G C 1.710 176.492 174.900 -0.196 0.000 1.124 183 G CA 1.384 46.373 45.100 -0.187 0.000 0.776 183 G HN 0.863 nan 8.290 nan 0.000 0.547 184 S N -0.053 115.477 115.700 -0.283 0.000 2.522 184 S HA 0.009 4.479 4.470 -0.000 0.000 0.227 184 S C 1.963 176.474 174.600 -0.149 0.000 0.986 184 S CA 1.275 59.339 58.200 -0.226 0.000 0.929 184 S CB 0.104 63.123 63.200 -0.302 0.000 0.769 184 S HN 0.670 nan 8.310 nan 0.000 0.529 185 V N -1.137 118.690 119.914 -0.144 0.000 3.539 185 V HA 0.550 4.670 4.120 -0.000 0.000 0.262 185 V C 0.341 176.362 176.094 -0.120 0.000 1.381 185 V CA -0.223 62.030 62.300 -0.079 0.000 1.060 185 V CB -0.540 31.288 31.823 0.010 0.000 0.842 185 V HN 0.630 nan 8.190 nan 0.000 0.445 186 I N -0.629 119.838 120.570 -0.171 0.000 2.969 186 I HA 0.898 5.068 4.170 -0.000 0.000 0.307 186 I C -0.383 175.629 176.117 -0.176 0.000 1.149 186 I CA -0.646 60.532 61.300 -0.203 0.000 1.008 186 I CB 2.306 40.103 38.000 -0.337 0.000 1.232 186 I HN 0.077 nan 8.210 nan 0.000 0.435 187 S N 1.324 116.936 115.700 -0.146 0.000 2.651 187 S HA 0.501 4.971 4.470 -0.000 0.000 0.291 187 S C -0.079 174.464 174.600 -0.095 0.000 1.141 187 S CA -0.641 57.495 58.200 -0.106 0.000 1.027 187 S CB 1.428 64.584 63.200 -0.072 0.000 1.043 187 S HN 0.677 nan 8.310 nan 0.000 0.530 188 T N 2.521 117.053 114.554 -0.036 0.000 2.775 188 T HA 0.200 4.550 4.350 -0.000 0.000 0.287 188 T C -0.308 174.416 174.700 0.039 0.000 0.909 188 T CA -0.139 61.990 62.100 0.048 0.000 1.081 188 T CB -0.072 68.811 68.868 0.026 0.000 0.891 188 T HN 0.567 nan 8.240 nan 0.000 0.544 189 D N 1.995 122.439 120.400 0.073 0.000 2.398 189 D HA 0.150 4.790 4.640 -0.000 0.000 0.210 189 D C 1.460 177.831 176.300 0.119 0.000 1.094 189 D CA -0.070 53.969 54.000 0.065 0.000 0.839 189 D CB 0.242 41.062 40.800 0.034 0.000 0.963 189 D HN 0.634 nan 8.370 nan 0.000 0.506 190 G N 0.975 109.885 108.800 0.184 0.000 2.474 190 G HA2 0.023 3.983 3.960 -0.000 0.000 0.233 190 G HA3 0.023 3.983 3.960 -0.000 0.000 0.233 190 G C 1.345 176.344 174.900 0.165 0.000 1.278 190 G CA -0.380 44.855 45.100 0.224 0.000 0.861 190 G HN 0.104 nan 8.290 nan 0.000 0.567 191 V N 1.252 121.276 119.914 0.184 0.000 2.594 191 V HA -0.137 3.983 4.120 -0.000 0.000 0.253 191 V C 2.330 178.527 176.094 0.171 0.000 1.069 191 V CA 2.680 65.076 62.300 0.159 0.000 1.082 191 V CB -0.389 31.530 31.823 0.159 0.000 0.680 191 V HN 0.902 nan 8.190 nan 0.000 0.469 192 D N -0.751 119.774 120.400 0.208 0.000 2.355 192 D HA 0.149 4.789 4.640 -0.000 0.000 0.218 192 D C 1.594 177.922 176.300 0.047 0.000 1.004 192 D CA 0.964 55.096 54.000 0.221 0.000 0.880 192 D CB -0.129 40.885 40.800 0.356 0.000 0.911 192 D HN 0.610 nan 8.370 nan 0.000 0.528 193 G N 0.216 109.014 108.800 -0.005 0.000 2.179 193 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 193 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 193 G C 0.855 175.591 174.900 -0.274 0.000 0.977 193 G CA 0.560 45.596 45.100 -0.107 0.000 0.641 193 G HN 0.468 nan 8.290 nan 0.000 0.533 194 I N -1.237 119.113 120.570 -0.368 0.000 4.033 194 I HA 0.303 4.473 4.170 -0.000 0.000 0.296 194 I C 1.257 176.990 176.117 -0.639 0.000 1.210 194 I CA -0.132 60.746 61.300 -0.703 0.000 1.341 194 I CB 0.224 37.505 38.000 -1.200 0.000 1.369 194 I HN 0.186 nan 8.210 nan 0.000 0.453 195 H N -0.505 118.492 119.070 -0.121 0.000 2.669 195 H HA 0.476 5.032 4.556 -0.000 0.000 0.318 195 H C -0.934 174.568 175.328 0.290 0.000 1.429 195 H CA -0.540 55.492 56.048 -0.028 0.000 1.460 195 H CB 0.891 30.700 29.762 0.079 0.000 1.784 195 H HN -0.151 nan 8.280 nan 0.000 0.750 196 F N 0.562 120.746 119.950 0.390 0.000 2.397 196 F HA 0.256 4.783 4.527 -0.000 0.000 0.331 196 F C 0.929 176.927 175.800 0.329 0.000 1.090 196 F CA -1.086 57.078 58.000 0.273 0.000 1.065 196 F CB 1.532 40.666 39.000 0.222 0.000 1.184 196 F HN 0.508 nan 8.300 nan 0.000 0.499 197 T N -1.869 112.907 114.554 0.371 0.000 2.788 197 T HA 0.145 4.495 4.350 -0.000 0.000 0.280 197 T C 0.899 175.624 174.700 0.041 0.000 0.984 197 T CA -0.693 61.562 62.100 0.259 0.000 0.972 197 T CB 1.148 70.103 68.868 0.145 0.000 1.039 197 T HN 0.662 nan 8.240 nan 0.000 0.530 198 E N 0.428 120.617 120.200 -0.019 0.000 2.085 198 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 198 E C 2.447 178.976 176.600 -0.119 0.000 0.994 198 E CA 1.267 57.555 56.400 -0.186 0.000 0.801 198 E CB -0.448 29.217 29.700 -0.059 0.000 0.743 198 E HN 0.782 nan 8.360 nan 0.000 0.453 199 A N 1.442 124.228 122.820 -0.056 0.000 1.930 199 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 199 A C 1.784 179.308 177.584 -0.100 0.000 1.175 199 A CA 1.557 53.557 52.037 -0.062 0.000 0.627 199 A CB -0.654 18.323 19.000 -0.038 0.000 0.815 199 A HN 0.225 nan 8.150 nan 0.000 0.443 200 N N 0.028 118.657 118.700 -0.119 0.000 2.120 200 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 200 N C 1.567 176.915 175.510 -0.270 0.000 1.024 200 N CA 1.147 54.041 53.050 -0.260 0.000 0.852 200 N CB -0.188 38.086 38.487 -0.354 0.000 1.003 200 N HN 0.478 nan 8.380 nan 0.000 0.424 201 N N 1.090 119.725 118.700 -0.108 0.000 2.120 201 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 201 N C 1.814 177.336 175.510 0.019 0.000 1.024 201 N CA 0.859 53.936 53.050 0.045 0.000 0.852 201 N CB -0.160 38.308 38.487 -0.032 0.000 1.003 201 N HN 0.274 nan 8.380 nan 0.000 0.424 202 R N 1.169 121.638 120.500 -0.051 0.000 2.073 202 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 202 R C 1.339 177.607 176.300 -0.052 0.000 1.134 202 R CA 1.724 57.800 56.100 -0.039 0.000 0.952 202 R CB -0.045 30.224 30.300 -0.051 0.000 0.850 202 R HN 0.093 nan 8.270 nan 0.000 0.433 203 D N 0.375 120.721 120.400 -0.090 0.000 2.117 203 D HA -0.171 4.469 4.640 -0.000 0.000 0.197 203 D C 1.824 178.052 176.300 -0.120 0.000 0.987 203 D CA 0.956 54.894 54.000 -0.102 0.000 0.829 203 D CB -0.276 40.452 40.800 -0.121 0.000 0.961 203 D HN 0.175 nan 8.370 nan 0.000 0.460 204 L N 0.894 122.013 121.223 -0.174 0.000 2.046 204 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 204 L C 2.201 178.971 176.870 -0.167 0.000 1.077 204 L CA 1.960 56.660 54.840 -0.233 0.000 0.747 204 L CB -0.944 40.859 42.059 -0.426 0.000 0.896 204 L HN 0.061 nan 8.230 nan 0.000 0.432 205 G N -1.227 107.569 108.800 -0.007 0.000 2.418 205 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 205 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 205 G C 1.549 176.436 174.900 -0.021 0.000 1.158 205 G CA 1.045 46.205 45.100 0.099 0.000 0.771 205 G HN 0.320 nan 8.290 nan 0.000 0.545 206 V N 1.587 121.469 119.914 -0.052 0.000 2.295 206 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 206 V C 3.341 179.358 176.094 -0.128 0.000 1.049 206 V CA 2.148 64.401 62.300 -0.079 0.000 1.024 206 V CB -0.926 30.858 31.823 -0.065 0.000 0.648 206 V HN 0.482 nan 8.190 nan 0.000 0.447 207 A N -0.412 122.317 122.820 -0.152 0.000 1.902 207 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 207 A C 2.205 179.540 177.584 -0.414 0.000 1.181 207 A CA 1.776 53.674 52.037 -0.232 0.000 0.623 207 A CB -0.548 18.366 19.000 -0.144 0.000 0.818 207 A HN 0.506 nan 8.150 nan 0.000 0.443 208 L N -0.871 120.129 121.223 -0.373 0.000 2.141 208 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 208 L C 3.056 179.766 176.870 -0.267 0.000 1.094 208 L CA 0.810 55.419 54.840 -0.385 0.000 0.763 208 L CB -0.511 41.383 42.059 -0.275 0.000 0.908 208 L HN 0.451 nan 8.230 nan 0.000 0.437 209 A N 0.096 122.794 122.820 -0.203 0.000 1.902 209 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 209 A C 2.260 179.707 177.584 -0.228 0.000 1.181 209 A CA 1.927 53.836 52.037 -0.214 0.000 0.623 209 A CB -0.502 18.394 19.000 -0.174 0.000 0.818 209 A HN 0.489 nan 8.150 nan 0.000 0.443 210 E N -0.648 119.425 120.200 -0.211 0.000 2.085 210 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 210 E C 2.112 178.592 176.600 -0.200 0.000 0.994 210 E CA 1.397 57.687 56.400 -0.183 0.000 0.801 210 E CB -0.139 29.461 29.700 -0.167 0.000 0.743 210 E HN 0.601 nan 8.360 nan 0.000 0.453 211 Q N 0.108 119.733 119.800 -0.291 0.000 2.084 211 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 211 Q C 2.448 178.346 176.000 -0.171 0.000 0.978 211 Q CA 1.210 56.852 55.803 -0.269 0.000 0.844 211 Q CB -0.228 28.244 28.738 -0.443 0.000 0.898 211 Q HN 0.289 nan 8.270 nan 0.000 0.426 212 V N 1.264 121.068 119.914 -0.183 0.000 2.295 212 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 212 V C 2.401 178.438 176.094 -0.095 0.000 1.049 212 V CA 1.871 64.089 62.300 -0.137 0.000 1.024 212 V CB -0.513 31.188 31.823 -0.203 0.000 0.648 212 V HN 0.324 nan 8.190 nan 0.000 0.447 213 R N -0.121 120.294 120.500 -0.141 0.000 2.127 213 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 213 R C 2.476 178.778 176.300 0.004 0.000 1.134 213 R CA 1.601 57.675 56.100 -0.043 0.000 0.975 213 R CB -0.451 29.811 30.300 -0.063 0.000 0.865 213 R HN 0.432 nan 8.270 nan 0.000 0.447 214 S N 0.733 116.415 115.700 -0.030 0.000 2.447 214 S HA 0.017 4.487 4.470 -0.000 0.000 0.233 214 S C 1.753 176.358 174.600 0.008 0.000 1.006 214 S CA 0.791 58.984 58.200 -0.011 0.000 0.957 214 S CB 0.076 63.258 63.200 -0.029 0.000 0.773 214 S HN 0.235 nan 8.310 nan 0.000 0.507 215 L N 0.033 121.263 121.223 0.011 0.000 2.408 215 L HA 0.294 4.634 4.340 -0.000 0.000 0.215 215 L C 0.565 177.467 176.870 0.053 0.000 1.081 215 L CA 0.358 55.215 54.840 0.028 0.000 0.840 215 L CB -0.008 42.064 42.059 0.023 0.000 1.002 215 L HN 0.166 nan 8.230 nan 0.000 0.468 216 L N 0.000 121.274 121.223 0.085 0.000 2.949 216 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 216 L CA 0.000 54.910 54.840 0.117 0.000 0.813 216 L CB 0.000 42.189 42.059 0.216 0.000 0.961 216 L HN 0.000 nan 8.230 nan 0.000 0.502