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 1ayz_1_A DATA FIRST_RESID 2 DATA SEQUENCE STPARRRLMR DFKRMKEDAP PGVSASPLPD NVMVWNAMII GPADTPYEDG DATA SEQUENCE TFRLLLEFDE EYPNKPPHVK FLSEMFHPNV YANGEICLDI LQNRWTPTYD DATA SEQUENCE VASILTSIQS LFNDPNPASP ANVEAATLFK DHKSQYVKRV KETVEKSWED DATA SEQUENCE DMD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.220 58.200 0.033 0.000 1.107 2 S CB 0.000 63.219 63.200 0.032 0.000 0.593 3 T N 1.180 115.760 114.554 0.043 0.000 2.812 3 T HA 0.681 5.031 4.350 -0.001 0.000 0.294 3 T C -2.596 172.135 174.700 0.052 0.000 1.159 3 T CA -1.654 60.473 62.100 0.045 0.000 1.008 3 T CB 1.178 70.075 68.868 0.049 0.000 1.289 3 T HN 0.237 nan 8.240 nan 0.000 0.514 4 P HA -0.114 nan 4.420 nan 0.000 0.215 4 P C 1.776 179.120 177.300 0.073 0.000 1.163 4 P CA 2.313 65.444 63.100 0.051 0.000 0.894 4 P CB -0.410 31.315 31.700 0.042 0.000 0.791 5 A N -0.091 122.787 122.820 0.095 0.000 1.892 5 A HA -0.281 4.038 4.320 -0.001 0.000 0.218 5 A C 2.213 179.883 177.584 0.143 0.000 1.188 5 A CA 2.109 54.241 52.037 0.158 0.000 0.631 5 A CB -1.221 17.890 19.000 0.185 0.000 0.822 5 A HN 0.120 nan 8.150 nan 0.000 0.447 6 R N -0.819 119.739 120.500 0.096 0.000 2.081 6 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 6 R C 2.449 178.803 176.300 0.090 0.000 1.131 6 R CA 1.518 57.665 56.100 0.078 0.000 0.960 6 R CB -0.365 29.972 30.300 0.062 0.000 0.856 6 R HN 0.499 nan 8.270 nan 0.000 0.436 7 R N 0.167 120.717 120.500 0.083 0.000 2.081 7 R HA -0.035 4.304 4.340 -0.001 0.000 0.235 7 R C 2.435 178.796 176.300 0.102 0.000 1.131 7 R CA 0.756 56.906 56.100 0.082 0.000 0.960 7 R CB -0.225 30.112 30.300 0.061 0.000 0.856 7 R HN 0.059 nan 8.270 nan 0.000 0.436 8 R N 1.309 121.874 120.500 0.109 0.000 2.091 8 R HA -0.084 4.256 4.340 -0.001 0.000 0.238 8 R C 2.174 178.582 176.300 0.180 0.000 1.136 8 R CA 1.411 57.586 56.100 0.124 0.000 0.959 8 R CB -0.668 29.700 30.300 0.114 0.000 0.856 8 R HN 0.271 nan 8.270 nan 0.000 0.437 9 L N 0.216 121.544 121.223 0.175 0.000 2.131 9 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 9 L C 2.528 179.592 176.870 0.323 0.000 1.092 9 L CA 0.971 55.904 54.840 0.155 0.000 0.759 9 L CB -0.316 41.746 42.059 0.004 0.000 0.903 9 L HN 0.154 nan 8.230 nan 0.000 0.435 10 M N -0.837 118.904 119.600 0.235 0.000 2.132 10 M HA -0.195 4.284 4.480 -0.001 0.000 0.263 10 M C 2.323 178.778 176.300 0.258 0.000 1.065 10 M CA 1.662 57.113 55.300 0.251 0.000 1.122 10 M CB -1.047 31.646 32.600 0.155 0.000 1.365 10 M HN 0.154 nan 8.290 nan 0.000 0.411 11 R N 0.557 121.173 120.500 0.194 0.000 2.092 11 R HA -0.128 4.212 4.340 -0.001 0.000 0.231 11 R C 1.678 178.098 176.300 0.200 0.000 1.119 11 R CA 1.351 57.544 56.100 0.154 0.000 0.970 11 R CB -0.178 30.186 30.300 0.106 0.000 0.864 11 R HN 0.313 nan 8.270 nan 0.000 0.440 12 D N -0.512 120.045 120.400 0.262 0.000 2.178 12 D HA -0.153 4.487 4.640 -0.001 0.000 0.202 12 D C 1.298 177.888 176.300 0.482 0.000 0.974 12 D CA 0.815 54.989 54.000 0.290 0.000 0.841 12 D CB -0.088 40.829 40.800 0.195 0.000 0.953 12 D HN 0.075 nan 8.370 nan 0.000 0.478 13 F N 1.728 121.903 119.950 0.374 0.000 2.163 13 F HA 0.002 4.528 4.527 -0.001 0.000 0.297 13 F C 2.047 177.926 175.800 0.131 0.000 1.094 13 F CA 0.980 59.148 58.000 0.279 0.000 1.290 13 F CB -0.281 38.762 39.000 0.072 0.000 1.017 13 F HN -0.176 nan 8.300 nan 0.000 0.483 14 K N 0.325 120.783 120.400 0.098 0.000 2.032 14 K HA -0.278 4.042 4.320 -0.001 0.000 0.209 14 K C 2.347 178.946 176.600 -0.002 0.000 1.048 14 K CA 1.731 57.981 56.287 -0.060 0.000 0.927 14 K CB -0.283 32.212 32.500 -0.009 0.000 0.712 14 K HN 0.104 nan 8.250 nan 0.000 0.441 15 R N 0.396 120.949 120.500 0.088 0.000 2.096 15 R HA -0.045 4.294 4.340 -0.001 0.000 0.235 15 R C 2.028 178.394 176.300 0.111 0.000 1.127 15 R CA 1.720 57.875 56.100 0.091 0.000 0.968 15 R CB -0.255 30.111 30.300 0.111 0.000 0.861 15 R HN 0.274 nan 8.270 nan 0.000 0.440 16 M N 0.172 119.885 119.600 0.188 0.000 2.288 16 M HA 0.011 4.490 4.480 -0.001 0.000 0.266 16 M C 1.845 178.213 176.300 0.114 0.000 1.072 16 M CA 1.452 56.882 55.300 0.216 0.000 1.132 16 M CB -0.517 32.328 32.600 0.409 0.000 1.386 16 M HN 0.148 nan 8.290 nan 0.000 0.432 17 K N 0.123 120.515 120.400 -0.014 0.000 2.057 17 K HA -0.136 4.183 4.320 -0.001 0.000 0.206 17 K C 1.814 178.379 176.600 -0.057 0.000 1.050 17 K CA 1.267 57.480 56.287 -0.123 0.000 0.935 17 K CB 0.198 32.489 32.500 -0.349 0.000 0.715 17 K HN 0.418 nan 8.250 nan 0.000 0.439 18 E N 0.044 120.223 120.200 -0.037 0.000 2.075 18 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 18 E C 0.415 177.021 176.600 0.010 0.000 0.950 18 E CA 0.482 56.872 56.400 -0.017 0.000 0.859 18 E CB 0.172 29.858 29.700 -0.023 0.000 0.846 18 E HN 0.017 nan 8.360 nan 0.000 0.467 19 D N 0.685 121.099 120.400 0.024 0.000 3.168 19 D HA 0.226 4.865 4.640 -0.001 0.000 0.255 19 D C -1.140 175.193 176.300 0.055 0.000 1.314 19 D CA -0.239 53.782 54.000 0.035 0.000 0.900 19 D CB -0.113 40.705 40.800 0.030 0.000 1.072 19 D HN 0.160 nan 8.370 nan 0.000 0.487 20 A N 1.879 124.737 122.820 0.064 0.000 2.492 20 A HA 0.381 4.700 4.320 -0.001 0.000 0.254 20 A C -1.996 175.635 177.584 0.077 0.000 1.091 20 A CA -0.877 51.213 52.037 0.087 0.000 0.768 20 A CB 0.005 19.062 19.000 0.095 0.000 1.028 20 A HN 0.283 nan 8.150 nan 0.000 0.498 21 P HA 0.201 nan 4.420 nan 0.000 0.268 21 P C -2.477 174.869 177.300 0.077 0.000 1.208 21 P CA -0.635 62.511 63.100 0.077 0.000 0.777 21 P CB -0.149 31.602 31.700 0.085 0.000 0.875 22 P HA 0.086 nan 4.420 nan 0.000 0.267 22 P C 0.927 178.273 177.300 0.078 0.000 1.209 22 P CA 1.127 64.267 63.100 0.067 0.000 0.763 22 P CB 0.121 31.856 31.700 0.059 0.000 0.816 23 G N 1.759 110.605 108.800 0.076 0.000 2.205 23 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.261 23 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.261 23 G C 0.060 175.021 174.900 0.101 0.000 0.980 23 G CA 0.228 45.378 45.100 0.084 0.000 0.632 23 G HN 0.756 nan 8.290 nan 0.000 0.533 24 V N -1.329 118.648 119.914 0.106 0.000 2.735 24 V HA 0.975 5.094 4.120 -0.001 0.000 0.310 24 V C -0.227 175.940 176.094 0.122 0.000 1.061 24 V CA 0.176 62.548 62.300 0.120 0.000 0.913 24 V CB 1.999 33.897 31.823 0.126 0.000 1.005 24 V HN 1.699 nan 8.190 nan 0.000 0.428 25 S N 2.828 118.608 115.700 0.132 0.000 2.546 25 S HA 1.010 5.479 4.470 -0.001 0.000 0.274 25 S C -0.554 174.150 174.600 0.174 0.000 1.121 25 S CA -0.143 58.144 58.200 0.146 0.000 0.887 25 S CB 1.693 64.964 63.200 0.118 0.000 1.094 25 S HN 2.555 nan 8.310 nan 0.000 0.474 26 A N 1.230 124.187 122.820 0.229 0.000 2.612 26 A HA 0.965 5.285 4.320 -0.001 0.000 0.293 26 A C -0.738 177.002 177.584 0.260 0.000 1.075 26 A CA -0.413 51.795 52.037 0.286 0.000 0.680 26 A CB 1.230 20.472 19.000 0.403 0.000 1.279 26 A HN 2.282 nan 8.150 nan 0.000 0.411 27 S N 0.338 116.075 115.700 0.062 0.000 2.560 27 S HA 0.765 5.235 4.470 -0.001 0.000 0.283 27 S C -3.428 170.618 174.600 -0.923 0.000 1.141 27 S CA -1.008 56.871 58.200 -0.534 0.000 0.902 27 S CB 1.899 64.989 63.200 -0.183 0.000 1.104 27 S HN 0.656 nan 8.310 nan 0.000 0.454 28 P HA 0.351 nan 4.420 nan 0.000 0.276 28 P C -0.351 176.524 177.300 -0.709 0.000 1.252 28 P CA -0.669 61.519 63.100 -1.520 0.000 0.802 28 P CB 0.591 31.200 31.700 -1.819 0.000 1.035 29 L N 2.751 123.734 121.223 -0.399 0.000 2.461 29 L HA 0.064 4.403 4.340 -0.001 0.000 0.272 29 L C -0.484 176.258 176.870 -0.212 0.000 1.197 29 L CA -1.373 53.337 54.840 -0.217 0.000 0.836 29 L CB -0.143 41.847 42.059 -0.114 0.000 1.105 29 L HN 0.330 nan 8.230 nan 0.000 0.477 30 P HA -0.180 nan 4.420 nan 0.000 0.221 30 P C 0.362 177.621 177.300 -0.069 0.000 1.145 30 P CA 1.412 64.458 63.100 -0.090 0.000 0.795 30 P CB 0.149 31.819 31.700 -0.049 0.000 0.775 31 D N -2.816 117.544 120.400 -0.067 0.000 2.474 31 D HA 0.056 4.695 4.640 -0.001 0.000 0.213 31 D C 0.149 176.425 176.300 -0.040 0.000 1.120 31 D CA -0.113 53.861 54.000 -0.042 0.000 0.836 31 D CB -0.262 40.522 40.800 -0.026 0.000 1.019 31 D HN 0.062 nan 8.370 nan 0.000 0.507 32 N N 0.881 119.544 118.700 -0.062 0.000 2.581 32 N HA 0.038 4.778 4.740 -0.001 0.000 0.279 32 N C -0.142 175.332 175.510 -0.060 0.000 1.124 32 N CA -0.514 52.515 53.050 -0.035 0.000 0.833 32 N CB 1.978 40.461 38.487 -0.007 0.000 1.338 32 N HN -0.187 nan 8.380 nan 0.000 0.533 33 V N 3.582 123.469 119.914 -0.044 0.000 3.305 33 V HA -0.009 4.111 4.120 -0.001 0.000 0.269 33 V C 1.427 177.628 176.094 0.179 0.000 1.157 33 V CA 1.198 63.478 62.300 -0.033 0.000 1.157 33 V CB -0.439 31.383 31.823 -0.002 0.000 0.772 33 V HN 0.656 nan 8.190 nan 0.000 0.498 34 M N -0.633 119.063 119.600 0.161 0.000 2.558 34 M HA 0.186 4.666 4.480 -0.001 0.000 0.255 34 M C 0.417 176.951 176.300 0.391 0.000 1.113 34 M CA 0.748 56.197 55.300 0.247 0.000 1.097 34 M CB 0.088 32.779 32.600 0.151 0.000 1.426 34 M HN 0.131 nan 8.290 nan 0.000 0.488 35 V N 0.022 120.137 119.914 0.336 0.000 2.444 35 V HA 0.327 4.447 4.120 -0.001 0.000 0.294 35 V C -1.365 174.953 176.094 0.374 0.000 1.022 35 V CA -0.748 61.736 62.300 0.306 0.000 0.850 35 V CB 1.870 33.768 31.823 0.125 0.000 0.992 35 V HN 0.266 nan 8.190 nan 0.000 0.426 36 W N 2.506 123.831 121.300 0.041 0.000 2.781 36 W HA 0.587 5.247 4.660 -0.001 0.000 0.345 36 W C -0.095 176.407 176.519 -0.029 0.000 1.085 36 W CA -0.945 56.397 57.345 -0.004 0.000 1.198 36 W CB 1.541 31.042 29.460 0.068 0.000 1.423 36 W HN 0.414 nan 8.180 nan 0.000 0.532 37 N N 0.786 119.595 118.700 0.183 0.000 2.361 37 N HA 0.819 5.559 4.740 -0.001 0.000 0.302 37 N C -0.966 174.625 175.510 0.135 0.000 1.074 37 N CA -0.363 52.750 53.050 0.105 0.000 0.850 37 N CB 1.698 40.213 38.487 0.048 0.000 1.228 37 N HN 0.471 nan 8.380 nan 0.000 0.491 38 A N 1.524 124.402 122.820 0.097 0.000 2.593 38 A HA 0.812 5.131 4.320 -0.001 0.000 0.290 38 A C -1.649 175.988 177.584 0.089 0.000 1.126 38 A CA -0.540 51.561 52.037 0.106 0.000 0.695 38 A CB 1.762 20.818 19.000 0.092 0.000 1.290 38 A HN 0.560 nan 8.150 nan 0.000 0.414 39 M N 1.477 121.143 119.600 0.111 0.000 2.365 39 M HA 0.523 5.002 4.480 -0.001 0.000 0.287 39 M C -2.354 174.040 176.300 0.156 0.000 1.154 39 M CA -0.292 55.090 55.300 0.137 0.000 0.941 39 M CB 1.474 34.143 32.600 0.116 0.000 1.704 39 M HN 0.656 nan 8.290 nan 0.000 0.479 40 I N 4.977 125.681 120.570 0.224 0.000 2.389 40 I HA 0.352 4.521 4.170 -0.001 0.000 0.288 40 I C -0.610 175.620 176.117 0.188 0.000 0.999 40 I CA -0.888 60.550 61.300 0.231 0.000 1.129 40 I CB 1.950 40.169 38.000 0.366 0.000 1.288 40 I HN 0.576 nan 8.210 nan 0.000 0.444 41 I N 5.346 125.980 120.570 0.106 0.000 2.471 41 I HA 0.161 4.331 4.170 -0.001 0.000 0.286 41 I C 1.203 177.318 176.117 -0.003 0.000 1.079 41 I CA 0.343 61.677 61.300 0.056 0.000 1.398 41 I CB 0.716 38.752 38.000 0.059 0.000 1.403 41 I HN 0.616 nan 8.210 nan 0.000 0.530 42 G N 8.722 117.512 108.800 -0.016 0.000 2.138 42 G HA2 0.103 4.062 3.960 -0.001 0.000 0.256 42 G HA3 0.103 4.062 3.960 -0.001 0.000 0.256 42 G C -2.251 172.637 174.900 -0.019 0.000 1.141 42 G CA -0.597 44.450 45.100 -0.089 0.000 0.967 42 G HN 0.410 nan 8.290 nan 0.000 0.435 43 P HA 0.062 nan 4.420 nan 0.000 0.270 43 P C 1.194 178.557 177.300 0.106 0.000 1.227 43 P CA 0.409 63.551 63.100 0.070 0.000 0.788 43 P CB 0.711 32.480 31.700 0.115 0.000 0.926 44 A N 3.005 125.885 122.820 0.099 0.000 2.807 44 A HA -0.247 4.072 4.320 -0.001 0.000 0.224 44 A C 1.115 178.761 177.584 0.104 0.000 1.191 44 A CA 2.209 54.303 52.037 0.095 0.000 1.069 44 A CB -1.872 17.179 19.000 0.086 0.000 0.647 44 A HN 0.660 nan 8.150 nan 0.000 0.512 45 D N 0.623 121.087 120.400 0.107 0.000 3.060 45 D HA 0.244 4.883 4.640 -0.001 0.000 0.245 45 D C 0.164 176.544 176.300 0.134 0.000 1.274 45 D CA 0.833 54.897 54.000 0.106 0.000 0.864 45 D CB -0.504 40.350 40.800 0.091 0.000 1.073 45 D HN 0.615 nan 8.370 nan 0.000 0.473 46 T N -3.000 111.650 114.554 0.160 0.000 2.932 46 T HA 0.370 4.719 4.350 -0.001 0.000 0.289 46 T C -2.009 172.771 174.700 0.133 0.000 1.039 46 T CA -1.789 60.438 62.100 0.212 0.000 1.024 46 T CB 2.756 71.836 68.868 0.352 0.000 1.090 46 T HN -0.249 nan 8.240 nan 0.000 0.496 47 P HA 0.004 nan 4.420 nan 0.000 0.239 47 P C 0.348 177.522 177.300 -0.210 0.000 1.184 47 P CA 0.596 63.612 63.100 -0.141 0.000 0.760 47 P CB -0.200 31.328 31.700 -0.287 0.000 0.884 48 Y N 0.323 120.660 120.300 0.062 0.000 2.523 48 Y HA 0.113 4.663 4.550 -0.001 0.000 0.279 48 Y C 1.230 177.170 175.900 0.067 0.000 1.139 48 Y CA -0.478 57.675 58.100 0.088 0.000 1.296 48 Y CB -0.708 37.774 38.460 0.038 0.000 1.045 48 Y HN 0.019 nan 8.280 nan 0.000 0.538 49 E N 1.942 122.246 120.200 0.173 0.000 3.197 49 E HA -0.249 4.101 4.350 -0.001 0.000 0.251 49 E C -0.113 176.571 176.600 0.140 0.000 0.912 49 E CA 0.786 57.265 56.400 0.132 0.000 0.960 49 E CB -0.157 29.610 29.700 0.111 0.000 0.897 49 E HN 0.363 nan 8.360 nan 0.000 0.550 50 D N 1.454 121.940 120.400 0.144 0.000 3.046 50 D HA -0.144 4.495 4.640 -0.001 0.000 0.210 50 D C 0.167 176.611 176.300 0.240 0.000 1.124 50 D CA 1.298 55.424 54.000 0.211 0.000 0.986 50 D CB -1.449 39.537 40.800 0.309 0.000 1.118 50 D HN 0.583 nan 8.370 nan 0.000 0.416 51 G N 0.591 109.361 108.800 -0.049 0.000 2.442 51 G HA2 0.398 4.358 3.960 -0.001 0.000 0.249 51 G HA3 0.398 4.358 3.960 -0.001 0.000 0.249 51 G C 0.579 175.114 174.900 -0.608 0.000 1.263 51 G CA 0.340 45.094 45.100 -0.576 0.000 0.846 51 G HN 0.163 nan 8.290 nan 0.000 0.555 52 T N 0.077 114.356 114.554 -0.458 0.000 3.316 52 T HA 0.420 4.770 4.350 -0.001 0.000 0.341 52 T C -0.402 174.136 174.700 -0.271 0.000 1.397 52 T CA -0.663 61.317 62.100 -0.200 0.000 1.085 52 T CB -0.449 68.440 68.868 0.036 0.000 1.160 52 T HN 0.187 nan 8.240 nan 0.000 0.694 53 F N 3.358 123.394 119.950 0.144 0.000 2.421 53 F HA 0.384 4.911 4.527 -0.001 0.000 0.358 53 F C 1.271 177.235 175.800 0.274 0.000 1.115 53 F CA -1.194 56.957 58.000 0.252 0.000 1.160 53 F CB 0.722 39.943 39.000 0.369 0.000 1.123 53 F HN 0.350 nan 8.300 nan 0.000 0.508 54 R N 3.838 124.566 120.500 0.380 0.000 2.428 54 R HA 0.817 5.156 4.340 -0.001 0.000 0.294 54 R C -1.272 175.124 176.300 0.161 0.000 1.000 54 R CA -0.918 55.316 56.100 0.223 0.000 0.960 54 R CB 1.094 31.484 30.300 0.149 0.000 1.076 54 R HN 0.438 nan 8.270 nan 0.000 0.475 55 L N 1.502 122.722 121.223 -0.006 0.000 2.257 55 L HA 0.565 4.905 4.340 -0.001 0.000 0.257 55 L C -0.673 176.143 176.870 -0.090 0.000 1.033 55 L CA -1.020 53.718 54.840 -0.170 0.000 0.835 55 L CB 1.445 43.259 42.059 -0.408 0.000 1.398 55 L HN 0.424 nan 8.230 nan 0.000 0.429 56 L N 1.929 123.066 121.223 -0.143 0.000 2.406 56 L HA 0.580 4.920 4.340 -0.001 0.000 0.272 56 L C -1.819 174.935 176.870 -0.193 0.000 0.980 56 L CA -0.431 54.351 54.840 -0.096 0.000 0.831 56 L CB 1.856 43.879 42.059 -0.060 0.000 1.253 56 L HN 0.435 nan 8.230 nan 0.000 0.406 57 L N 4.592 125.725 121.223 -0.150 0.000 2.333 57 L HA 0.477 4.817 4.340 -0.001 0.000 0.280 57 L C -0.288 176.401 176.870 -0.301 0.000 1.004 57 L CA -0.156 54.474 54.840 -0.351 0.000 0.820 57 L CB 1.914 43.721 42.059 -0.420 0.000 1.247 57 L HN 0.483 nan 8.230 nan 0.000 0.416 58 E N 3.462 123.412 120.200 -0.417 0.000 2.185 58 E HA 0.516 4.865 4.350 -0.001 0.000 0.261 58 E C -1.207 175.159 176.600 -0.389 0.000 0.879 58 E CA -0.444 55.829 56.400 -0.212 0.000 0.756 58 E CB 1.570 31.240 29.700 -0.050 0.000 1.152 58 E HN 0.215 nan 8.360 nan 0.000 0.416 59 F N 1.633 121.488 119.950 -0.158 0.000 2.461 59 F HA 0.404 4.931 4.527 -0.001 0.000 0.332 59 F C 0.723 176.470 175.800 -0.089 0.000 1.073 59 F CA -0.499 57.376 58.000 -0.208 0.000 1.017 59 F CB 0.930 39.717 39.000 -0.356 0.000 1.301 59 F HN 0.415 nan 8.300 nan 0.000 0.492 60 D N -1.861 118.639 120.400 0.167 0.000 2.744 60 D HA 0.192 4.832 4.640 -0.001 0.000 0.304 60 D C -0.082 176.306 176.300 0.146 0.000 1.179 60 D CA -0.607 53.461 54.000 0.114 0.000 1.024 60 D CB 0.452 41.283 40.800 0.052 0.000 1.453 60 D HN 0.355 nan 8.370 nan 0.000 0.529 61 E N -0.375 119.887 120.200 0.104 0.000 2.516 61 E HA -0.056 4.293 4.350 -0.001 0.000 0.199 61 E C 0.461 177.129 176.600 0.113 0.000 1.069 61 E CA 0.520 56.984 56.400 0.106 0.000 0.876 61 E CB 0.089 29.831 29.700 0.070 0.000 0.843 61 E HN 0.559 nan 8.360 nan 0.000 0.530 62 E N -0.256 120.015 120.200 0.119 0.000 2.474 62 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 62 E C 0.003 176.697 176.600 0.158 0.000 1.041 62 E CA -0.301 56.162 56.400 0.105 0.000 0.874 62 E CB 0.130 29.868 29.700 0.063 0.000 0.914 62 E HN 0.132 nan 8.360 nan 0.000 0.498 63 Y N 2.674 123.024 120.300 0.083 0.000 2.497 63 Y HA 0.026 4.576 4.550 0.000 0.000 0.334 63 Y C -1.688 174.294 175.900 0.136 0.000 1.199 63 Y CA -2.015 56.166 58.100 0.136 0.000 1.425 63 Y CB 0.846 39.411 38.460 0.176 0.000 1.291 63 Y HN -0.074 nan 8.280 nan 0.000 0.562 64 P HA 0.034 nan 4.420 nan 0.000 0.261 64 P C -0.183 177.232 177.300 0.192 0.000 1.352 64 P CA 0.457 63.226 63.100 -0.551 0.000 0.891 64 P CB 0.387 31.696 31.700 -0.651 0.000 1.383 65 N N 0.739 119.529 118.700 0.151 0.000 2.331 65 N HA -0.077 4.662 4.740 -0.001 0.000 0.180 65 N C 0.841 176.507 175.510 0.260 0.000 1.019 65 N CA 0.960 54.143 53.050 0.222 0.000 0.881 65 N CB 0.191 38.745 38.487 0.111 0.000 0.972 65 N HN 0.362 nan 8.380 nan 0.000 0.435 66 K N 1.719 122.185 120.400 0.110 0.000 2.345 66 K HA 0.305 4.625 4.320 -0.001 0.000 0.255 66 K C -2.749 173.607 176.600 -0.407 0.000 0.934 66 K CA -1.976 54.231 56.287 -0.133 0.000 0.801 66 K CB 2.547 35.013 32.500 -0.057 0.000 1.137 66 K HN -0.179 nan 8.250 nan 0.000 0.424 67 P HA 0.191 nan 4.420 nan 0.000 0.274 67 P C -2.682 174.220 177.300 -0.662 0.000 1.246 67 P CA -1.187 61.056 63.100 -1.430 0.000 0.795 67 P CB 0.434 31.189 31.700 -1.575 0.000 1.006 68 P HA 0.185 nan 4.420 nan 0.000 0.281 68 P C -0.756 176.236 177.300 -0.513 0.000 1.264 68 P CA -0.271 62.384 63.100 -0.742 0.000 0.824 68 P CB 0.461 31.215 31.700 -1.575 0.000 1.092 69 H N 0.398 119.177 119.070 -0.485 0.000 2.742 69 H HA 0.383 4.938 4.556 -0.001 0.000 0.302 69 H C -1.026 174.092 175.328 -0.350 0.000 1.069 69 H CA -0.107 55.738 56.048 -0.338 0.000 1.446 69 H CB -0.131 29.486 29.762 -0.243 0.000 1.462 69 H HN -0.039 nan 8.280 nan 0.000 0.499 70 V N 6.909 126.412 119.914 -0.685 0.000 2.495 70 V HA 0.398 4.517 4.120 -0.001 0.000 0.298 70 V C -0.466 175.272 176.094 -0.593 0.000 1.031 70 V CA -0.814 61.131 62.300 -0.592 0.000 0.871 70 V CB 1.327 32.901 31.823 -0.414 0.000 0.988 70 V HN 0.941 nan 8.190 nan 0.000 0.432 71 K N 3.117 123.223 120.400 -0.489 0.000 2.551 71 K HA 0.618 4.937 4.320 -0.001 0.000 0.269 71 K C -1.717 174.755 176.600 -0.213 0.000 0.949 71 K CA -0.790 55.330 56.287 -0.277 0.000 0.849 71 K CB 1.836 34.210 32.500 -0.210 0.000 1.411 71 K HN 0.271 nan 8.250 nan 0.000 0.432 72 F N 2.219 122.136 119.950 -0.055 0.000 2.412 72 F HA 0.261 4.787 4.527 -0.001 0.000 0.348 72 F C 1.269 177.089 175.800 0.033 0.000 1.102 72 F CA -0.437 57.567 58.000 0.006 0.000 1.196 72 F CB 1.019 40.029 39.000 0.017 0.000 1.144 72 F HN 0.428 nan 8.300 nan 0.000 0.541 73 L N 1.045 122.405 121.223 0.229 0.000 2.416 73 L HA 0.083 4.422 4.340 -0.001 0.000 0.216 73 L C 0.810 177.802 176.870 0.203 0.000 1.098 73 L CA 0.314 55.254 54.840 0.166 0.000 0.840 73 L CB -0.233 41.893 42.059 0.113 0.000 0.981 73 L HN 0.429 nan 8.230 nan 0.000 0.462 74 S N 0.230 116.109 115.700 0.297 0.000 2.592 74 S HA 0.058 4.527 4.470 -0.001 0.000 0.271 74 S C 0.100 174.838 174.600 0.231 0.000 1.326 74 S CA -0.445 57.923 58.200 0.281 0.000 1.024 74 S CB 1.193 64.644 63.200 0.417 0.000 0.921 74 S HN 0.169 nan 8.310 nan 0.000 0.527 75 E N 1.863 122.171 120.200 0.179 0.000 2.376 75 E HA 0.117 4.466 4.350 -0.001 0.000 0.266 75 E C -0.775 175.901 176.600 0.128 0.000 1.009 75 E CA 0.066 56.545 56.400 0.132 0.000 0.902 75 E CB 0.314 30.077 29.700 0.105 0.000 0.972 75 E HN 0.338 nan 8.360 nan 0.000 0.439 76 M N 4.033 123.665 119.600 0.053 0.000 2.591 76 M HA 0.383 4.863 4.480 -0.001 0.000 0.306 76 M C -1.164 175.209 176.300 0.123 0.000 1.190 76 M CA -0.782 54.493 55.300 -0.041 0.000 0.889 76 M CB 1.593 33.970 32.600 -0.371 0.000 1.728 76 M HN 0.565 nan 8.290 nan 0.000 0.458 77 F N 2.311 122.249 119.950 -0.021 0.000 2.824 77 F HA 0.438 4.964 4.527 -0.001 0.000 0.375 77 F C -1.246 174.644 175.800 0.151 0.000 1.190 77 F CA -0.251 57.770 58.000 0.036 0.000 1.180 77 F CB 0.436 39.436 39.000 0.000 0.000 1.477 77 F HN 0.674 nan 8.300 nan 0.000 0.542 78 H N 4.936 123.813 119.070 -0.322 0.000 2.954 78 H HA 0.375 4.931 4.556 -0.001 0.000 0.361 78 H C -2.448 172.644 175.328 -0.394 0.000 1.122 78 H CA -1.826 54.046 56.048 -0.294 0.000 1.217 78 H CB 2.795 32.301 29.762 -0.427 0.000 1.776 78 H HN 0.129 nan 8.280 nan 0.000 0.533 79 P HA -0.113 nan 4.420 nan 0.000 0.218 79 P C 0.039 177.211 177.300 -0.212 0.000 1.146 79 P CA 1.428 64.333 63.100 -0.324 0.000 0.813 79 P CB 0.221 31.685 31.700 -0.393 0.000 0.778 80 N N -1.942 116.758 118.700 -0.000 0.000 2.336 80 N HA 0.061 4.800 4.740 -0.001 0.000 0.189 80 N C -0.522 174.815 175.510 -0.289 0.000 1.113 80 N CA 0.105 53.063 53.050 -0.154 0.000 0.858 80 N CB 0.340 38.757 38.487 -0.118 0.000 0.970 80 N HN -0.054 nan 8.380 nan 0.000 0.471 81 V N 1.629 121.376 119.914 -0.279 0.000 2.384 81 V HA 0.278 4.398 4.120 -0.001 0.000 0.287 81 V C -0.334 175.637 176.094 -0.205 0.000 1.020 81 V CA -0.961 61.201 62.300 -0.230 0.000 0.850 81 V CB 0.323 31.979 31.823 -0.280 0.000 0.987 81 V HN 0.085 nan 8.190 nan 0.000 0.436 82 Y N 2.364 122.647 120.300 -0.029 0.000 2.158 82 Y HA 0.295 4.845 4.550 -0.001 0.000 0.365 82 Y C 1.771 177.675 175.900 0.007 0.000 1.301 82 Y CA 0.586 58.680 58.100 -0.010 0.000 1.735 82 Y CB 0.355 38.816 38.460 0.003 0.000 1.509 82 Y HN 0.611 nan 8.280 nan 0.000 0.657 83 A N 0.592 123.542 122.820 0.216 0.000 2.016 83 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 83 A C 1.540 179.197 177.584 0.122 0.000 1.162 83 A CA 1.377 53.495 52.037 0.135 0.000 0.662 83 A CB -0.876 18.192 19.000 0.114 0.000 0.812 83 A HN 0.804 nan 8.150 nan 0.000 0.450 84 N N -1.103 117.675 118.700 0.129 0.000 2.383 84 N HA 0.252 4.992 4.740 -0.001 0.000 0.192 84 N C 0.983 176.566 175.510 0.123 0.000 1.141 84 N CA 1.056 54.165 53.050 0.099 0.000 0.851 84 N CB -0.170 38.353 38.487 0.060 0.000 0.976 84 N HN 0.675 nan 8.380 nan 0.000 0.465 85 G N -0.592 108.302 108.800 0.158 0.000 2.195 85 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.246 85 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.246 85 G C -0.267 174.761 174.900 0.214 0.000 0.984 85 G CA 0.102 45.319 45.100 0.196 0.000 0.633 85 G HN 0.492 nan 8.290 nan 0.000 0.525 86 E N -0.079 120.240 120.200 0.199 0.000 2.404 86 E HA 0.484 4.833 4.350 -0.001 0.000 0.261 86 E C 0.268 177.064 176.600 0.327 0.000 1.074 86 E CA 0.030 56.546 56.400 0.194 0.000 0.917 86 E CB 0.892 30.660 29.700 0.113 0.000 0.965 86 E HN 0.429 nan 8.360 nan 0.000 0.433 87 I N 1.364 122.052 120.570 0.197 0.000 2.441 87 I HA 0.151 4.320 4.170 -0.001 0.000 0.295 87 I C -0.338 175.867 176.117 0.147 0.000 0.994 87 I CA -0.758 60.613 61.300 0.118 0.000 1.144 87 I CB 1.565 39.571 38.000 0.011 0.000 1.314 87 I HN 0.483 nan 8.210 nan 0.000 0.445 88 C N 8.321 127.644 119.300 0.039 0.000 2.200 88 C HA 0.728 5.187 4.460 -0.001 0.000 0.328 88 C C -0.680 174.294 174.990 -0.026 0.000 1.148 88 C CA -0.343 58.706 59.018 0.052 0.000 1.624 88 C CB -0.958 26.730 27.740 -0.087 0.000 2.167 88 C HN 0.641 nan 8.230 nan 0.000 0.484 89 L N 7.785 129.002 121.223 -0.009 0.000 2.580 89 L HA 0.441 4.781 4.340 -0.001 0.000 0.266 89 L C 0.855 177.713 176.870 -0.020 0.000 0.955 89 L CA 0.093 54.913 54.840 -0.034 0.000 0.886 89 L CB 1.184 43.207 42.059 -0.061 0.000 1.263 89 L HN 0.770 nan 8.230 nan 0.000 0.406 90 D N 3.982 124.374 120.400 -0.012 0.000 2.172 90 D HA -0.264 4.376 4.640 -0.001 0.000 0.196 90 D C 1.610 177.908 176.300 -0.004 0.000 0.999 90 D CA 1.698 55.699 54.000 0.000 0.000 0.856 90 D CB -0.051 40.752 40.800 0.005 0.000 0.934 90 D HN 0.474 nan 8.370 nan 0.000 0.453 91 I N 0.028 120.573 120.570 -0.041 0.000 2.194 91 I HA -0.205 3.964 4.170 -0.001 0.000 0.246 91 I C 2.226 178.324 176.117 -0.031 0.000 1.093 91 I CA 0.758 61.980 61.300 -0.130 0.000 1.355 91 I CB -0.829 37.051 38.000 -0.199 0.000 1.046 91 I HN 0.108 nan 8.210 nan 0.000 0.413 92 L N -0.657 120.558 121.223 -0.013 0.000 2.418 92 L HA -0.050 4.290 4.340 -0.001 0.000 0.218 92 L C 1.780 178.628 176.870 -0.036 0.000 1.125 92 L CA 1.168 55.996 54.840 -0.020 0.000 0.835 92 L CB -0.700 41.313 42.059 -0.076 0.000 0.953 92 L HN 0.304 nan 8.230 nan 0.000 0.454 93 Q N -1.210 118.596 119.800 0.010 0.000 3.081 93 Q HA 0.182 4.521 4.340 -0.001 0.000 0.207 93 Q C 1.620 177.655 176.000 0.058 0.000 1.170 93 Q CA 0.190 55.998 55.803 0.008 0.000 0.327 93 Q CB -0.250 28.491 28.738 0.004 0.000 5.799 93 Q HN 0.149 nan 8.270 nan 0.000 0.306 94 N N 0.909 119.636 118.700 0.045 0.000 2.258 94 N HA -0.213 4.527 4.740 -0.001 0.000 0.187 94 N C 0.821 176.380 175.510 0.082 0.000 1.012 94 N CA 1.210 54.294 53.050 0.058 0.000 0.870 94 N CB -0.097 38.412 38.487 0.036 0.000 0.977 94 N HN 0.173 nan 8.380 nan 0.000 0.434 95 R N -0.509 120.037 120.500 0.077 0.000 2.391 95 R HA 0.084 4.424 4.340 -0.001 0.000 0.249 95 R C 0.067 176.421 176.300 0.089 0.000 0.957 95 R CA -0.483 55.660 56.100 0.072 0.000 1.093 95 R CB -0.068 30.256 30.300 0.041 0.000 1.156 95 R HN 0.352 nan 8.270 nan 0.000 0.526 96 W N 2.591 123.852 121.300 -0.065 0.000 2.190 96 W HA 0.060 4.719 4.660 -0.001 0.000 0.330 96 W C -0.460 176.100 176.519 0.068 0.000 1.299 96 W CA 0.710 58.003 57.345 -0.087 0.000 1.215 96 W CB 0.908 30.317 29.460 -0.084 0.000 1.147 96 W HN -0.060 nan 8.180 nan 0.000 0.563 97 T N 2.582 116.737 114.554 -0.665 0.000 2.912 97 T HA 0.346 4.696 4.350 -0.001 0.000 0.299 97 T C -2.257 172.014 174.700 -0.714 0.000 1.052 97 T CA -1.807 60.052 62.100 -0.402 0.000 0.996 97 T CB 2.379 71.164 68.868 -0.139 0.000 1.070 97 T HN 0.168 nan 8.240 nan 0.000 0.465 98 P HA -0.053 nan 4.420 nan 0.000 0.229 98 P C 1.578 178.736 177.300 -0.235 0.000 1.150 98 P CA 1.031 64.033 63.100 -0.163 0.000 0.765 98 P CB -0.122 31.549 31.700 -0.049 0.000 0.783 99 T N -5.729 108.641 114.554 -0.306 0.000 3.055 99 T HA -0.071 4.279 4.350 -0.001 0.000 0.265 99 T C 0.722 175.202 174.700 -0.367 0.000 1.111 99 T CA 0.212 62.129 62.100 -0.306 0.000 1.118 99 T CB -0.897 67.771 68.868 -0.332 0.000 0.909 99 T HN -0.051 nan 8.240 nan 0.000 0.501 100 Y N 3.272 123.280 120.300 -0.487 0.000 2.379 100 Y HA 0.414 4.964 4.550 -0.001 0.000 0.337 100 Y C 0.830 176.666 175.900 -0.107 0.000 1.238 100 Y CA -0.228 57.623 58.100 -0.415 0.000 1.405 100 Y CB 0.545 38.476 38.460 -0.883 0.000 1.310 100 Y HN 0.425 nan 8.280 nan 0.000 0.569 101 D N -1.728 118.814 120.400 0.237 0.000 2.652 101 D HA 0.157 4.796 4.640 -0.001 0.000 0.285 101 D C 0.321 176.795 176.300 0.289 0.000 1.173 101 D CA -0.631 53.550 54.000 0.301 0.000 0.981 101 D CB 0.855 41.755 40.800 0.165 0.000 1.440 101 D HN 0.289 nan 8.370 nan 0.000 0.485 102 V N 0.695 120.717 119.914 0.180 0.000 2.282 102 V HA -0.274 3.846 4.120 -0.001 0.000 0.249 102 V C 2.701 178.872 176.094 0.128 0.000 1.057 102 V CA 3.148 65.493 62.300 0.075 0.000 1.032 102 V CB -1.297 30.449 31.823 -0.127 0.000 0.645 102 V HN 0.788 nan 8.190 nan 0.000 0.447 103 A N 0.977 123.883 122.820 0.144 0.000 1.859 103 A HA -0.291 4.029 4.320 -0.001 0.000 0.217 103 A C 2.572 180.236 177.584 0.133 0.000 1.198 103 A CA 3.118 55.237 52.037 0.136 0.000 0.629 103 A CB -1.139 17.933 19.000 0.120 0.000 0.830 103 A HN 0.737 nan 8.150 nan 0.000 0.446 104 S N -0.041 115.747 115.700 0.148 0.000 2.383 104 S HA -0.139 4.330 4.470 -0.001 0.000 0.229 104 S C 1.875 176.614 174.600 0.231 0.000 1.030 104 S CA 1.502 59.813 58.200 0.184 0.000 1.002 104 S CB -0.801 62.509 63.200 0.184 0.000 0.829 104 S HN 0.477 nan 8.310 nan 0.000 0.467 105 I N 1.466 122.172 120.570 0.227 0.000 2.142 105 I HA -0.156 4.013 4.170 -0.001 0.000 0.240 105 I C 2.502 178.666 176.117 0.078 0.000 1.078 105 I CA 1.318 62.711 61.300 0.154 0.000 1.343 105 I CB -0.425 37.664 38.000 0.149 0.000 1.046 105 I HN 0.272 nan 8.210 nan 0.000 0.405 106 L N 0.250 121.521 121.223 0.081 0.000 2.046 106 L HA -0.222 4.118 4.340 -0.001 0.000 0.208 106 L C 2.839 179.765 176.870 0.092 0.000 1.077 106 L CA 2.051 56.933 54.840 0.069 0.000 0.747 106 L CB -1.150 40.965 42.059 0.092 0.000 0.896 106 L HN 0.451 nan 8.230 nan 0.000 0.432 107 T N -4.160 110.457 114.554 0.105 0.000 2.777 107 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 107 T C 2.002 176.757 174.700 0.092 0.000 1.040 107 T CA 1.412 63.575 62.100 0.105 0.000 1.141 107 T CB -0.470 68.457 68.868 0.099 0.000 0.868 107 T HN 0.198 nan 8.240 nan 0.000 0.444 108 S N 1.659 117.411 115.700 0.087 0.000 2.382 108 S HA 0.062 4.532 4.470 -0.001 0.000 0.228 108 S C 1.982 176.586 174.600 0.006 0.000 1.027 108 S CA 1.253 59.488 58.200 0.058 0.000 0.991 108 S CB -0.501 62.737 63.200 0.063 0.000 0.823 108 S HN 0.523 nan 8.310 nan 0.000 0.469 109 I N 1.387 121.954 120.570 -0.006 0.000 2.406 109 I HA -0.163 4.006 4.170 -0.001 0.000 0.249 109 I C 2.765 178.852 176.117 -0.050 0.000 1.122 109 I CA 0.956 62.212 61.300 -0.074 0.000 1.431 109 I CB -0.385 37.569 38.000 -0.077 0.000 1.087 109 I HN 0.345 nan 8.210 nan 0.000 0.424 110 Q N 1.174 121.043 119.800 0.115 0.000 2.061 110 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 110 Q C 2.230 178.368 176.000 0.231 0.000 0.984 110 Q CA 2.327 58.306 55.803 0.293 0.000 0.846 110 Q CB -0.017 28.853 28.738 0.220 0.000 0.902 110 Q HN 0.406 nan 8.270 nan 0.000 0.421 111 S N 1.117 116.882 115.700 0.108 0.000 2.402 111 S HA -0.138 4.331 4.470 -0.001 0.000 0.233 111 S C 1.872 176.492 174.600 0.035 0.000 1.030 111 S CA 1.194 59.443 58.200 0.080 0.000 1.003 111 S CB -0.283 62.950 63.200 0.055 0.000 0.813 111 S HN 0.395 nan 8.310 nan 0.000 0.477 112 L N -0.200 120.969 121.223 -0.091 0.000 2.191 112 L HA -0.111 4.229 4.340 -0.001 0.000 0.212 112 L C 1.984 178.806 176.870 -0.081 0.000 1.103 112 L CA 1.088 55.825 54.840 -0.173 0.000 0.769 112 L CB -0.656 41.144 42.059 -0.431 0.000 0.908 112 L HN 0.265 nan 8.230 nan 0.000 0.438 113 F N 0.303 120.213 119.950 -0.066 0.000 2.216 113 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 113 F C 2.036 177.886 175.800 0.084 0.000 1.085 113 F CA 1.009 58.956 58.000 -0.089 0.000 1.326 113 F CB -0.414 38.473 39.000 -0.189 0.000 1.027 113 F HN 0.178 nan 8.300 nan 0.000 0.497 114 N N -0.080 118.770 118.700 0.251 0.000 2.313 114 N HA -0.004 4.736 4.740 -0.001 0.000 0.207 114 N C -0.535 175.049 175.510 0.123 0.000 1.141 114 N CA 0.535 53.700 53.050 0.192 0.000 0.830 114 N CB 0.164 38.745 38.487 0.157 0.000 1.008 114 N HN 0.255 nan 8.380 nan 0.000 0.481 115 D N -0.580 119.869 120.400 0.082 0.000 3.171 115 D HA 0.136 4.776 4.640 -0.001 0.000 0.240 115 D C -2.698 173.546 176.300 -0.093 0.000 1.432 115 D CA -0.814 53.192 54.000 0.010 0.000 0.892 115 D CB 0.577 41.390 40.800 0.021 0.000 1.499 115 D HN -0.144 nan 8.370 nan 0.000 0.597 116 P HA 0.196 nan 4.420 nan 0.000 0.269 116 P C -0.736 176.237 177.300 -0.544 0.000 1.601 116 P CA 0.180 62.901 63.100 -0.631 0.000 0.831 116 P CB -0.503 30.559 31.700 -1.062 0.000 1.688 117 N N 0.840 119.391 118.700 -0.247 0.000 2.908 117 N HA 0.153 4.892 4.740 -0.001 0.000 0.316 117 N C -2.173 173.281 175.510 -0.094 0.000 1.619 117 N CA -1.231 51.742 53.050 -0.129 0.000 1.045 117 N CB 0.224 38.692 38.487 -0.031 0.000 1.357 117 N HN 0.273 nan 8.380 nan 0.000 0.501 118 P HA 0.157 nan 4.420 nan 0.000 0.277 118 P C 0.365 177.624 177.300 -0.068 0.000 1.240 118 P CA -0.274 62.773 63.100 -0.089 0.000 0.798 118 P CB 1.644 33.276 31.700 -0.114 0.000 0.979 119 A N 2.659 125.450 122.820 -0.049 0.000 1.840 119 A HA -0.025 4.294 4.320 -0.001 0.000 0.214 119 A C 1.194 178.755 177.584 -0.039 0.000 1.198 119 A CA 1.586 53.602 52.037 -0.034 0.000 0.608 119 A CB -1.083 17.903 19.000 -0.023 0.000 0.839 119 A HN 0.684 nan 8.150 nan 0.000 0.443 120 S N 0.544 116.218 115.700 -0.043 0.000 2.577 120 S HA 0.591 5.060 4.470 -0.001 0.000 0.294 120 S C -2.953 171.600 174.600 -0.079 0.000 1.161 120 S CA -1.558 56.616 58.200 -0.044 0.000 1.143 120 S CB 0.832 64.020 63.200 -0.019 0.000 0.991 120 S HN 0.116 nan 8.310 nan 0.000 0.475 121 P HA 0.262 nan 4.420 nan 0.000 0.267 121 P C 0.647 177.813 177.300 -0.223 0.000 1.200 121 P CA -0.270 62.730 63.100 -0.166 0.000 0.772 121 P CB 0.617 32.230 31.700 -0.146 0.000 0.855 122 A N 2.485 125.065 122.820 -0.401 0.000 1.997 122 A HA -0.003 4.316 4.320 -0.001 0.000 0.212 122 A C 1.074 178.423 177.584 -0.390 0.000 1.178 122 A CA 0.766 52.356 52.037 -0.745 0.000 0.698 122 A CB -0.331 17.748 19.000 -1.536 0.000 0.842 122 A HN 0.562 nan 8.150 nan 0.000 0.458 123 N N 0.812 119.331 118.700 -0.303 0.000 2.816 123 N HA 0.274 5.014 4.740 -0.001 0.000 0.236 123 N C 0.654 176.057 175.510 -0.179 0.000 1.076 123 N CA -0.087 52.839 53.050 -0.207 0.000 0.902 123 N CB 1.180 39.502 38.487 -0.275 0.000 1.149 123 N HN -0.047 nan 8.380 nan 0.000 0.506 124 V N 2.191 122.047 119.914 -0.095 0.000 2.332 124 V HA -0.211 3.908 4.120 -0.001 0.000 0.248 124 V C 2.322 178.398 176.094 -0.030 0.000 1.055 124 V CA 1.834 64.099 62.300 -0.057 0.000 1.038 124 V CB -0.466 31.348 31.823 -0.016 0.000 0.651 124 V HN 0.674 nan 8.190 nan 0.000 0.450 125 E N 0.438 120.642 120.200 0.007 0.000 2.058 125 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 125 E C 2.230 178.889 176.600 0.098 0.000 0.997 125 E CA 1.595 58.053 56.400 0.097 0.000 0.801 125 E CB -0.225 29.591 29.700 0.195 0.000 0.746 125 E HN 0.576 nan 8.360 nan 0.000 0.450 126 A N 1.023 123.727 122.820 -0.193 0.000 1.933 126 A HA -0.070 4.250 4.320 -0.001 0.000 0.218 126 A C 2.345 179.840 177.584 -0.150 0.000 1.175 126 A CA 1.752 53.496 52.037 -0.488 0.000 0.628 126 A CB -0.632 17.669 19.000 -1.164 0.000 0.814 126 A HN 0.427 nan 8.150 nan 0.000 0.444 127 A N -0.151 122.582 122.820 -0.144 0.000 1.855 127 A HA -0.078 4.242 4.320 -0.001 0.000 0.215 127 A C 2.500 180.099 177.584 0.024 0.000 1.191 127 A CA 2.578 54.566 52.037 -0.081 0.000 0.613 127 A CB -1.473 17.470 19.000 -0.094 0.000 0.829 127 A HN 0.752 nan 8.150 nan 0.000 0.442 128 T N -1.680 112.895 114.554 0.035 0.000 2.652 128 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 128 T C 1.746 176.510 174.700 0.107 0.000 1.039 128 T CA 1.662 63.799 62.100 0.062 0.000 1.153 128 T CB -0.630 68.283 68.868 0.074 0.000 0.863 128 T HN 0.074 nan 8.240 nan 0.000 0.428 129 L N 0.316 121.651 121.223 0.187 0.000 2.079 129 L HA 0.100 4.440 4.340 -0.001 0.000 0.210 129 L C 2.323 179.301 176.870 0.180 0.000 1.081 129 L CA 1.490 56.494 54.840 0.274 0.000 0.752 129 L CB -1.186 41.116 42.059 0.404 0.000 0.896 129 L HN 0.346 nan 8.230 nan 0.000 0.433 130 F N 0.183 120.063 119.950 -0.118 0.000 2.161 130 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 130 F C 2.233 177.882 175.800 -0.251 0.000 1.089 130 F CA 1.693 59.427 58.000 -0.445 0.000 1.282 130 F CB -0.164 38.396 39.000 -0.734 0.000 1.010 130 F HN 0.043 nan 8.300 nan 0.000 0.485 131 K N -0.288 119.981 120.400 -0.219 0.000 2.005 131 K HA -0.079 4.240 4.320 -0.001 0.000 0.206 131 K C 1.747 178.197 176.600 -0.251 0.000 1.044 131 K CA 1.454 57.580 56.287 -0.269 0.000 0.942 131 K CB -0.348 32.081 32.500 -0.118 0.000 0.727 131 K HN 0.184 nan 8.250 nan 0.000 0.439 132 D N 0.585 120.875 120.400 -0.184 0.000 2.084 132 D HA -0.063 4.576 4.640 -0.001 0.000 0.199 132 D C 0.502 176.505 176.300 -0.495 0.000 0.981 132 D CA 1.391 55.189 54.000 -0.336 0.000 0.841 132 D CB -0.276 40.336 40.800 -0.312 0.000 0.997 132 D HN 0.307 nan 8.370 nan 0.000 0.454 133 H N -0.145 118.914 119.070 -0.019 0.000 2.328 133 H HA 0.291 4.846 4.556 -0.001 0.000 0.230 133 H C 0.729 176.081 175.328 0.040 0.000 1.481 133 H CA -0.306 55.746 56.048 0.007 0.000 1.306 133 H CB 0.938 30.719 29.762 0.032 0.000 1.531 133 H HN -0.095 nan 8.280 nan 0.000 0.533 134 K N 0.974 121.391 120.400 0.027 0.000 2.218 134 K HA -0.198 4.121 4.320 -0.001 0.000 0.205 134 K C 1.833 178.540 176.600 0.178 0.000 1.046 134 K CA 1.622 57.941 56.287 0.054 0.000 0.933 134 K CB 0.226 32.649 32.500 -0.128 0.000 0.728 134 K HN 0.541 nan 8.250 nan 0.000 0.454 135 S N 0.132 115.904 115.700 0.120 0.000 2.368 135 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 135 S C 1.920 176.577 174.600 0.095 0.000 1.029 135 S CA 0.966 59.223 58.200 0.094 0.000 0.988 135 S CB -0.315 62.923 63.200 0.065 0.000 0.838 135 S HN 0.411 nan 8.310 nan 0.000 0.462 136 Q N -0.125 119.749 119.800 0.125 0.000 2.083 136 Q HA -0.050 4.289 4.340 -0.001 0.000 0.198 136 Q C 2.020 178.076 176.000 0.092 0.000 0.969 136 Q CA 1.464 57.311 55.803 0.073 0.000 0.838 136 Q CB -0.443 28.332 28.738 0.061 0.000 0.900 136 Q HN 0.775 nan 8.270 nan 0.000 0.436 137 Y N 1.163 121.527 120.300 0.106 0.000 2.081 137 Y HA -0.300 4.249 4.550 -0.001 0.000 0.280 137 Y C 2.014 177.972 175.900 0.096 0.000 1.163 137 Y CA 1.596 59.823 58.100 0.211 0.000 1.135 137 Y CB -0.527 38.118 38.460 0.308 0.000 0.970 137 Y HN -0.158 nan 8.280 nan 0.000 0.498 138 V N 1.425 121.302 119.914 -0.061 0.000 2.332 138 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 138 V C 2.548 178.507 176.094 -0.225 0.000 1.055 138 V CA 2.374 64.533 62.300 -0.235 0.000 1.038 138 V CB -0.812 30.997 31.823 -0.023 0.000 0.651 138 V HN 0.429 nan 8.190 nan 0.000 0.450 139 K N 0.036 120.357 120.400 -0.133 0.000 2.063 139 K HA -0.270 4.050 4.320 -0.001 0.000 0.208 139 K C 2.372 178.845 176.600 -0.212 0.000 1.048 139 K CA 1.935 58.139 56.287 -0.139 0.000 0.928 139 K CB -0.095 32.348 32.500 -0.094 0.000 0.713 139 K HN 0.240 nan 8.250 nan 0.000 0.442 140 R N 0.405 120.731 120.500 -0.289 0.000 2.075 140 R HA -0.057 4.283 4.340 -0.001 0.000 0.232 140 R C 2.055 178.124 176.300 -0.384 0.000 1.126 140 R CA 1.290 57.123 56.100 -0.445 0.000 0.963 140 R CB -0.521 29.266 30.300 -0.856 0.000 0.858 140 R HN 0.045 nan 8.270 nan 0.000 0.435 141 V N 1.368 121.049 119.914 -0.387 0.000 2.407 141 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 141 V C 2.101 178.030 176.094 -0.276 0.000 1.055 141 V CA 1.769 63.843 62.300 -0.377 0.000 1.049 141 V CB -0.409 30.907 31.823 -0.846 0.000 0.662 141 V HN 0.281 nan 8.190 nan 0.000 0.455 142 K N 0.045 120.281 120.400 -0.273 0.000 2.097 142 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 142 K C 2.019 178.493 176.600 -0.210 0.000 1.049 142 K CA 1.353 57.508 56.287 -0.221 0.000 0.933 142 K CB -0.327 32.069 32.500 -0.175 0.000 0.717 142 K HN 0.601 nan 8.250 nan 0.000 0.442 143 E N 0.108 120.196 120.200 -0.186 0.000 2.110 143 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 143 E C 1.956 178.480 176.600 -0.127 0.000 0.988 143 E CA 1.849 58.156 56.400 -0.155 0.000 0.804 143 E CB -0.162 29.443 29.700 -0.158 0.000 0.745 143 E HN 0.482 nan 8.360 nan 0.000 0.458 144 T N -1.547 112.962 114.554 -0.076 0.000 2.985 144 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 144 T C 2.044 176.744 174.700 -0.000 0.000 1.076 144 T CA 0.571 62.696 62.100 0.041 0.000 1.135 144 T CB -0.226 68.755 68.868 0.189 0.000 0.890 144 T HN -0.055 nan 8.240 nan 0.000 0.480 145 V N 1.664 121.496 119.914 -0.136 0.000 2.358 145 V HA -0.111 4.008 4.120 -0.001 0.000 0.246 145 V C 2.778 178.281 176.094 -0.984 0.000 1.047 145 V CA 1.935 63.933 62.300 -0.502 0.000 1.035 145 V CB -0.624 30.907 31.823 -0.488 0.000 0.658 145 V HN 0.560 nan 8.190 nan 0.000 0.452 146 E N 0.010 119.798 120.200 -0.687 0.000 2.047 146 E HA -0.255 4.095 4.350 -0.001 0.000 0.191 146 E C 2.229 178.691 176.600 -0.230 0.000 0.987 146 E CA 1.226 57.317 56.400 -0.515 0.000 0.799 146 E CB -0.135 29.436 29.700 -0.216 0.000 0.752 146 E HN 0.357 nan 8.360 nan 0.000 0.449 147 K N 1.147 121.451 120.400 -0.161 0.000 2.152 147 K HA -0.155 4.164 4.320 -0.001 0.000 0.206 147 K C 2.058 178.638 176.600 -0.034 0.000 1.048 147 K CA 1.754 58.010 56.287 -0.051 0.000 0.933 147 K CB -0.348 32.142 32.500 -0.017 0.000 0.721 147 K HN 0.099 nan 8.250 nan 0.000 0.447 148 S N -1.088 114.528 115.700 -0.139 0.000 2.447 148 S HA -0.101 4.369 4.470 -0.001 0.000 0.233 148 S C 1.628 176.260 174.600 0.054 0.000 1.006 148 S CA 0.589 58.721 58.200 -0.112 0.000 0.957 148 S CB -0.534 62.427 63.200 -0.398 0.000 0.773 148 S HN 0.411 nan 8.310 nan 0.000 0.507 149 W N 1.964 123.213 121.300 -0.086 0.000 2.453 149 W HA 0.317 4.976 4.660 -0.001 0.000 0.289 149 W C 2.303 178.800 176.519 -0.036 0.000 1.215 149 W CA 0.048 57.353 57.345 -0.067 0.000 1.297 149 W CB -0.979 28.442 29.460 -0.064 0.000 1.113 149 W HN 0.495 nan 8.180 nan 0.000 0.551 150 E N 0.189 120.507 120.200 0.197 0.000 2.150 150 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 150 E C 1.578 178.228 176.600 0.083 0.000 0.985 150 E CA 1.356 57.824 56.400 0.114 0.000 0.814 150 E CB -0.151 29.596 29.700 0.079 0.000 0.752 150 E HN 0.046 nan 8.360 nan 0.000 0.466 151 D N 1.067 121.517 120.400 0.083 0.000 2.104 151 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 151 D C 1.410 177.748 176.300 0.063 0.000 0.994 151 D CA 1.151 55.192 54.000 0.068 0.000 0.830 151 D CB -0.293 40.551 40.800 0.072 0.000 0.959 151 D HN 0.131 nan 8.370 nan 0.000 0.452 152 D N -0.305 120.140 120.400 0.074 0.000 2.178 152 D HA -0.092 4.547 4.640 -0.001 0.000 0.202 152 D C 1.831 178.153 176.300 0.036 0.000 0.974 152 D CA 0.483 54.515 54.000 0.054 0.000 0.841 152 D CB -0.166 40.667 40.800 0.055 0.000 0.953 152 D HN 0.156 nan 8.370 nan 0.000 0.478 153 M N 0.876 120.501 119.600 0.042 0.000 2.630 153 M HA 0.019 4.498 4.480 -0.001 0.000 0.254 153 M C -0.062 176.253 176.300 0.024 0.000 1.092 153 M CA 0.701 56.017 55.300 0.027 0.000 1.087 153 M CB -0.418 32.202 32.600 0.032 0.000 1.453 153 M HN -0.086 nan 8.290 nan 0.000 0.509 154 D N 0.000 120.418 120.400 0.030 0.000 6.856 154 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 154 D CA 0.000 54.016 54.000 0.026 0.000 0.868 154 D CB 0.000 40.818 40.800 0.030 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683