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 3kty_1_C DATA FIRST_RESID 2 DATA SEQUENCE TQAFSRVRFI XTQPSHPGNV GSAARAIKTX GFGELVLVAP RFPDXTAQPE DATA SEQUENCE AVALASGALD VLERAAVHDT LEEALAPVTL AFALTTRVRD LGPPPCDIRE DATA SEQUENCE AAGLARRHLD DTEAGVVAIV LGTERAGLTN AQIELCHRIC HIPANPQYSS DATA SEQUENCE LNVAQALQLA AWELRYALL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.766 174.700 0.110 0.000 1.109 2 T CA 0.000 62.146 62.100 0.077 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 Q N 1.226 121.078 119.800 0.087 0.000 2.135 3 Q HA -0.031 4.309 4.340 0.000 0.000 0.204 3 Q C 2.403 178.473 176.000 0.117 0.000 0.981 3 Q CA 1.722 57.575 55.803 0.083 0.000 0.856 3 Q CB -0.272 28.497 28.738 0.052 0.000 0.902 3 Q HN 0.605 nan 8.270 nan 0.000 0.425 4 A N 0.378 123.277 122.820 0.132 0.000 1.898 4 A HA -0.131 4.189 4.320 0.000 0.000 0.216 4 A C 1.825 179.498 177.584 0.148 0.000 1.181 4 A CA 0.950 53.052 52.037 0.108 0.000 0.620 4 A CB -0.856 18.181 19.000 0.061 0.000 0.819 4 A HN 0.290 nan 8.150 nan 0.000 0.442 5 F N 1.256 121.255 119.950 0.083 0.000 2.408 5 F HA -0.162 4.365 4.527 0.000 0.000 0.300 5 F C 2.607 178.541 175.800 0.224 0.000 1.090 5 F CA 1.423 59.488 58.000 0.108 0.000 1.427 5 F CB 0.070 38.973 39.000 -0.161 0.000 1.070 5 F HN 0.353 nan 8.300 nan 0.000 0.549 6 S N -0.613 115.258 115.700 0.284 0.000 2.524 6 S HA 0.053 4.523 4.470 0.000 0.000 0.216 6 S C 1.375 176.071 174.600 0.160 0.000 0.987 6 S CA -0.163 58.166 58.200 0.214 0.000 0.909 6 S CB -0.160 63.129 63.200 0.147 0.000 0.781 6 S HN 0.311 nan 8.310 nan 0.000 0.521 7 R N 1.274 121.855 120.500 0.135 0.000 2.568 7 R HA 0.382 4.722 4.340 0.000 0.000 0.288 7 R C -0.860 175.459 176.300 0.032 0.000 1.077 7 R CA 0.017 56.162 56.100 0.076 0.000 1.102 7 R CB 0.132 30.468 30.300 0.059 0.000 1.278 7 R HN 0.265 nan 8.270 nan 0.000 0.560 8 V N 1.448 121.380 119.914 0.030 0.000 2.638 8 V HA 0.397 4.517 4.120 0.000 0.000 0.306 8 V C -0.249 175.713 176.094 -0.220 0.000 1.052 8 V CA -0.882 61.316 62.300 -0.171 0.000 0.885 8 V CB 2.531 34.160 31.823 -0.323 0.000 0.999 8 V HN 0.223 nan 8.190 nan 0.000 0.424 9 R N 3.577 123.873 120.500 -0.340 0.000 2.686 9 R HA 0.678 5.018 4.340 0.000 0.000 0.286 9 R C -1.742 174.292 176.300 -0.444 0.000 0.969 9 R CA -0.561 55.405 56.100 -0.224 0.000 0.898 9 R CB 2.433 32.693 30.300 -0.066 0.000 1.183 9 R HN 0.522 nan 8.270 nan 0.000 0.456 10 F N 2.657 122.583 119.950 -0.040 0.000 2.426 10 F HA 0.508 5.035 4.527 0.000 0.000 0.348 10 F C 0.416 176.222 175.800 0.009 0.000 1.124 10 F CA -0.560 57.420 58.000 -0.034 0.000 1.008 10 F CB 1.060 40.033 39.000 -0.045 0.000 1.139 10 F HN 0.180 nan 8.300 nan 0.000 0.452 14 Q N 0.713 120.530 119.800 0.029 0.000 2.451 14 Q HA -0.113 4.227 4.340 0.000 0.000 0.305 14 Q C -2.082 173.930 176.000 0.021 0.000 1.345 14 Q CA 0.747 56.559 55.803 0.016 0.000 0.854 14 Q CB -1.581 27.160 28.738 0.005 0.000 1.162 14 Q HN 0.755 nan 8.270 nan 0.000 0.440 15 P HA -0.094 nan 4.420 nan 0.000 0.266 15 P C 0.347 177.664 177.300 0.027 0.000 1.193 15 P CA 0.811 63.937 63.100 0.043 0.000 0.770 15 P CB 1.305 33.038 31.700 0.056 0.000 0.836 16 S N 0.421 116.110 115.700 -0.017 0.000 2.593 16 S HA 0.102 4.572 4.470 0.000 0.000 0.235 16 S C 0.213 174.675 174.600 -0.230 0.000 1.059 16 S CA -0.166 57.974 58.200 -0.099 0.000 0.953 16 S CB -0.505 62.580 63.200 -0.193 0.000 0.897 16 S HN 0.544 nan 8.310 nan 0.000 0.507 17 H N 2.571 121.684 119.070 0.072 0.000 2.597 17 H HA 0.431 4.987 4.556 0.000 0.000 0.303 17 H C -2.178 173.163 175.328 0.021 0.000 1.057 17 H CA -1.798 54.271 56.048 0.035 0.000 1.261 17 H CB 1.364 31.140 29.762 0.024 0.000 1.397 17 H HN 0.114 nan 8.280 nan 0.000 0.461 18 P HA -0.141 nan 4.420 nan 0.000 0.220 18 P C 1.757 179.088 177.300 0.052 0.000 1.148 18 P CA 1.148 64.278 63.100 0.048 0.000 0.803 18 P CB 0.334 32.035 31.700 0.002 0.000 0.782 19 G N 0.236 109.075 108.800 0.065 0.000 2.421 19 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 19 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 19 G C 1.552 176.476 174.900 0.040 0.000 1.171 19 G CA 0.585 45.709 45.100 0.039 0.000 0.775 19 G HN 0.218 nan 8.290 nan 0.000 0.543 20 N N 0.469 119.211 118.700 0.070 0.000 2.205 20 N HA -0.109 4.631 4.740 0.000 0.000 0.186 20 N C 2.265 177.802 175.510 0.044 0.000 1.015 20 N CA 1.097 54.181 53.050 0.056 0.000 0.862 20 N CB -0.301 38.241 38.487 0.090 0.000 0.986 20 N HN 0.229 nan 8.380 nan 0.000 0.429 21 V N 0.749 120.694 119.914 0.051 0.000 2.307 21 V HA -0.112 4.008 4.120 0.000 0.000 0.245 21 V C 2.499 178.609 176.094 0.027 0.000 1.045 21 V CA 2.001 64.325 62.300 0.040 0.000 1.024 21 V CB -1.185 30.664 31.823 0.044 0.000 0.651 21 V HN 0.308 nan 8.190 nan 0.000 0.449 22 G N -0.340 108.473 108.800 0.023 0.000 2.459 22 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 22 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 22 G C 1.854 176.759 174.900 0.007 0.000 1.183 22 G CA 1.276 46.385 45.100 0.014 0.000 0.776 22 G HN 0.499 nan 8.290 nan 0.000 0.552 23 S N 1.217 116.920 115.700 0.004 0.000 2.365 23 S HA -0.137 4.333 4.470 0.000 0.000 0.225 23 S C 2.806 177.398 174.600 -0.014 0.000 1.039 23 S CA 1.492 59.689 58.200 -0.006 0.000 1.033 23 S CB -0.571 62.624 63.200 -0.009 0.000 0.887 23 S HN 0.645 nan 8.310 nan 0.000 0.447 24 A N 1.721 124.534 122.820 -0.011 0.000 1.883 24 A HA -0.016 4.304 4.320 0.000 0.000 0.217 24 A C 2.409 179.971 177.584 -0.037 0.000 1.186 24 A CA 1.995 54.013 52.037 -0.032 0.000 0.624 24 A CB -1.289 17.706 19.000 -0.009 0.000 0.822 24 A HN 0.556 nan 8.150 nan 0.000 0.444 25 A N -0.688 122.130 122.820 -0.004 0.000 1.908 25 A HA -0.208 4.112 4.320 0.000 0.000 0.218 25 A C 2.301 179.892 177.584 0.011 0.000 1.181 25 A CA 1.866 53.911 52.037 0.012 0.000 0.627 25 A CB -0.511 18.504 19.000 0.025 0.000 0.818 25 A HN 0.554 nan 8.150 nan 0.000 0.445 26 R N -0.635 119.867 120.500 0.003 0.000 2.066 26 R HA -0.045 4.295 4.340 0.000 0.000 0.232 26 R C 2.436 178.739 176.300 0.005 0.000 1.131 26 R CA 1.276 57.380 56.100 0.007 0.000 0.955 26 R CB -0.485 29.815 30.300 0.001 0.000 0.851 26 R HN 0.441 nan 8.270 nan 0.000 0.432 27 A N 2.250 125.060 122.820 -0.016 0.000 1.870 27 A HA -0.262 4.059 4.320 0.000 0.000 0.219 27 A C 2.180 179.760 177.584 -0.007 0.000 1.224 27 A CA 2.283 54.306 52.037 -0.025 0.000 0.650 27 A CB -1.048 17.909 19.000 -0.072 0.000 0.836 27 A HN 0.634 nan 8.150 nan 0.000 0.454 28 I N -3.476 117.058 120.570 -0.059 0.000 2.546 28 I HA -0.106 4.064 4.170 0.000 0.000 0.255 28 I C 2.132 178.356 176.117 0.178 0.000 1.163 28 I CA 2.202 63.498 61.300 -0.008 0.000 1.457 28 I CB -0.296 37.592 38.000 -0.186 0.000 1.092 28 I HN 0.285 nan 8.210 nan 0.000 0.434 29 K N 1.552 122.015 120.400 0.105 0.000 2.103 29 K HA -0.044 4.277 4.320 0.000 0.000 0.204 29 K C 1.225 177.867 176.600 0.070 0.000 1.052 29 K CA 1.319 57.664 56.287 0.096 0.000 0.945 29 K CB -0.134 32.404 32.500 0.064 0.000 0.722 29 K HN 0.635 nan 8.250 nan 0.000 0.443 33 F N 0.116 120.262 119.950 0.326 0.000 2.497 33 F HA 0.696 5.224 4.527 0.000 0.000 0.331 33 F C 1.245 177.174 175.800 0.216 0.000 1.060 33 F CA -0.068 58.136 58.000 0.340 0.000 0.989 33 F CB 2.339 41.612 39.000 0.457 0.000 1.245 33 F HN -0.048 nan 8.300 nan 0.000 0.486 34 G N -0.230 108.813 108.800 0.405 0.000 3.443 34 G HA2 0.156 4.116 3.960 0.000 0.000 0.252 34 G HA3 0.156 4.116 3.960 0.000 0.000 0.252 34 G C -0.389 174.642 174.900 0.218 0.000 1.015 34 G CA -0.182 45.066 45.100 0.247 0.000 0.891 34 G HN 0.530 nan 8.290 nan 0.000 0.510 35 E N 1.047 121.408 120.200 0.268 0.000 2.070 35 E HA 0.375 4.725 4.350 0.000 0.000 0.261 35 E C -1.313 175.420 176.600 0.222 0.000 0.926 35 E CA -0.599 55.922 56.400 0.202 0.000 0.760 35 E CB 2.240 32.037 29.700 0.162 0.000 1.133 35 E HN 0.111 nan 8.360 nan 0.000 0.420 36 L N 3.562 124.886 121.223 0.169 0.000 2.307 36 L HA 0.387 4.727 4.340 0.000 0.000 0.282 36 L C -1.062 175.873 176.870 0.108 0.000 1.051 36 L CA -0.645 54.288 54.840 0.154 0.000 0.804 36 L CB 1.467 43.590 42.059 0.108 0.000 1.197 36 L HN 0.177 nan 8.230 nan 0.000 0.431 37 V N 6.094 126.074 119.914 0.111 0.000 2.531 37 V HA 0.452 4.572 4.120 0.000 0.000 0.301 37 V C -0.229 175.909 176.094 0.072 0.000 1.034 37 V CA -0.672 61.677 62.300 0.081 0.000 0.865 37 V CB 1.641 33.540 31.823 0.126 0.000 0.995 37 V HN 0.601 nan 8.190 nan 0.000 0.424 38 L N 4.649 125.890 121.223 0.030 0.000 2.309 38 L HA 0.698 5.038 4.340 0.000 0.000 0.282 38 L C -0.592 176.307 176.870 0.049 0.000 1.036 38 L CA -0.858 54.005 54.840 0.038 0.000 0.806 38 L CB 1.831 43.902 42.059 0.021 0.000 1.220 38 L HN 0.325 nan 8.230 nan 0.000 0.429 39 V N 2.747 122.701 119.914 0.067 0.000 2.409 39 V HA 0.450 4.570 4.120 0.000 0.000 0.291 39 V C 0.619 176.741 176.094 0.047 0.000 1.020 39 V CA -0.382 61.965 62.300 0.078 0.000 0.848 39 V CB 1.363 33.232 31.823 0.078 0.000 0.990 39 V HN 0.994 nan 8.190 nan 0.000 0.430 40 A N 6.052 128.896 122.820 0.040 0.000 2.560 40 A HA -0.094 4.226 4.320 0.000 0.000 0.299 40 A C -1.563 176.022 177.584 0.002 0.000 1.484 40 A CA 0.212 52.258 52.037 0.015 0.000 0.749 40 A CB -1.692 17.314 19.000 0.009 0.000 1.072 40 A HN 0.621 nan 8.150 nan 0.000 0.426 41 P HA 0.076 nan 4.420 nan 0.000 0.269 41 P C 0.798 178.085 177.300 -0.021 0.000 1.217 41 P CA -0.076 63.033 63.100 0.015 0.000 0.783 41 P CB 0.431 32.154 31.700 0.037 0.000 0.898 42 R N 0.096 120.581 120.500 -0.026 0.000 2.275 42 R HA 0.166 4.506 4.340 0.000 0.000 0.199 42 R C 0.140 176.150 176.300 -0.483 0.000 0.989 42 R CA 0.762 56.744 56.100 -0.196 0.000 1.016 42 R CB -0.137 30.065 30.300 -0.163 0.000 0.918 42 R HN 0.449 nan 8.270 nan 0.000 0.473 43 F N 0.246 120.181 119.950 -0.025 0.000 2.576 43 F HA 0.405 4.932 4.527 0.000 0.000 0.313 43 F C -2.165 173.628 175.800 -0.012 0.000 1.078 43 F CA -3.054 54.936 58.000 -0.017 0.000 0.921 43 F CB 1.582 40.571 39.000 -0.019 0.000 1.232 43 F HN -0.229 nan 8.300 nan 0.000 0.459 44 P HA 0.388 nan 4.420 nan 0.000 0.278 44 P C -1.176 176.176 177.300 0.086 0.000 1.258 44 P CA -0.275 62.874 63.100 0.081 0.000 0.811 44 P CB 0.643 32.374 31.700 0.052 0.000 1.063 48 A N 1.114 123.942 122.820 0.013 0.000 2.275 48 A HA 0.384 4.704 4.320 0.000 0.000 0.212 48 A C 1.025 178.610 177.584 0.003 0.000 1.201 48 A CA -0.096 51.946 52.037 0.009 0.000 0.843 48 A CB -0.252 18.754 19.000 0.010 0.000 0.873 48 A HN 0.583 nan 8.150 nan 0.000 0.492 49 Q N 0.092 119.892 119.800 -0.000 0.000 2.332 49 Q HA 0.105 4.445 4.340 0.000 0.000 0.263 49 Q C -1.604 174.389 176.000 -0.013 0.000 0.979 49 Q CA -1.583 54.212 55.803 -0.014 0.000 0.885 49 Q CB 0.762 29.483 28.738 -0.028 0.000 1.218 49 Q HN 0.151 nan 8.270 nan 0.000 0.405 50 P HA -0.231 nan 4.420 nan 0.000 0.215 50 P C 0.476 177.769 177.300 -0.011 0.000 1.157 50 P CA 1.605 64.697 63.100 -0.013 0.000 0.874 50 P CB 0.255 31.945 31.700 -0.017 0.000 0.790 51 E N -0.196 119.995 120.200 -0.015 0.000 2.085 51 E HA -0.165 4.185 4.350 0.000 0.000 0.194 51 E C 2.124 178.723 176.600 -0.001 0.000 0.994 51 E CA 1.386 57.780 56.400 -0.010 0.000 0.801 51 E CB -0.805 28.888 29.700 -0.011 0.000 0.743 51 E HN 0.196 nan 8.360 nan 0.000 0.453 52 A N 1.160 123.981 122.820 0.002 0.000 1.873 52 A HA -0.109 4.211 4.320 0.000 0.000 0.215 52 A C 2.541 180.130 177.584 0.007 0.000 1.186 52 A CA 1.124 53.167 52.037 0.009 0.000 0.616 52 A CB -0.731 18.277 19.000 0.014 0.000 0.823 52 A HN 0.140 nan 8.150 nan 0.000 0.442 53 V N -0.033 119.884 119.914 0.004 0.000 2.568 53 V HA -0.233 3.887 4.120 0.000 0.000 0.253 53 V C 2.847 178.943 176.094 0.002 0.000 1.072 53 V CA 1.755 64.057 62.300 0.004 0.000 1.084 53 V CB -1.191 30.634 31.823 0.003 0.000 0.676 53 V HN 0.634 nan 8.190 nan 0.000 0.469 54 A N 0.016 122.836 122.820 -0.000 0.000 1.831 54 A HA -0.032 4.288 4.320 0.000 0.000 0.213 54 A C 1.800 179.383 177.584 -0.002 0.000 1.223 54 A CA 1.132 53.168 52.037 -0.002 0.000 0.604 54 A CB -0.621 18.376 19.000 -0.005 0.000 0.878 54 A HN 0.406 nan 8.150 nan 0.000 0.450 55 L N -0.008 121.213 121.223 -0.002 0.000 2.740 55 L HA -0.019 4.321 4.340 0.000 0.000 0.242 55 L C 1.949 178.819 176.870 -0.000 0.000 1.175 55 L CA 1.235 56.073 54.840 -0.003 0.000 0.859 55 L CB -0.572 41.485 42.059 -0.003 0.000 0.992 55 L HN 0.437 nan 8.230 nan 0.000 0.454 56 A N -1.732 121.090 122.820 0.002 0.000 2.470 56 A HA 0.194 4.514 4.320 0.000 0.000 0.251 56 A C 1.063 178.651 177.584 0.005 0.000 1.245 56 A CA 0.151 52.191 52.037 0.006 0.000 0.932 56 A CB -0.225 18.781 19.000 0.010 0.000 1.037 56 A HN 0.294 nan 8.150 nan 0.000 0.522 57 S N 0.235 115.936 115.700 0.002 0.000 3.225 57 S HA 0.295 4.765 4.470 0.000 0.000 0.378 57 S C 1.294 175.896 174.600 0.003 0.000 1.190 57 S CA 0.908 59.109 58.200 0.001 0.000 1.104 57 S CB -0.491 62.707 63.200 -0.002 0.000 0.795 57 S HN 2.073 nan 8.310 nan 0.000 0.517 58 G N 2.624 111.426 108.800 0.004 0.000 2.199 58 G HA2 -0.083 3.877 3.960 0.000 0.000 0.254 58 G HA3 -0.083 3.877 3.960 0.000 0.000 0.254 58 G C 0.454 175.360 174.900 0.010 0.000 0.982 58 G CA 0.047 45.150 45.100 0.005 0.000 0.632 58 G HN 2.021 nan 8.290 nan 0.000 0.529 59 A N 0.264 123.092 122.820 0.013 0.000 2.594 59 A HA 0.669 4.989 4.320 0.000 0.000 0.287 59 A C 1.917 179.514 177.584 0.022 0.000 1.227 59 A CA 0.710 52.759 52.037 0.020 0.000 0.952 59 A CB -0.055 18.957 19.000 0.021 0.000 1.161 59 A HN 0.384 nan 8.150 nan 0.000 0.524 60 L N 1.143 122.377 121.223 0.017 0.000 2.043 60 L HA -0.223 4.117 4.340 0.000 0.000 0.212 60 L C 2.458 179.341 176.870 0.021 0.000 1.075 60 L CA 2.458 57.308 54.840 0.017 0.000 0.752 60 L CB -1.690 40.376 42.059 0.012 0.000 0.891 60 L HN 0.701 nan 8.230 nan 0.000 0.432 61 D N 0.120 120.534 120.400 0.023 0.000 2.133 61 D HA -0.174 4.466 4.640 0.000 0.000 0.195 61 D C 2.054 178.377 176.300 0.037 0.000 0.997 61 D CA 1.435 55.451 54.000 0.028 0.000 0.840 61 D CB -0.723 40.093 40.800 0.027 0.000 0.947 61 D HN 0.250 nan 8.370 nan 0.000 0.452 62 V N 0.688 120.629 119.914 0.044 0.000 2.358 62 V HA -0.200 3.920 4.120 0.000 0.000 0.246 62 V C 2.706 178.830 176.094 0.049 0.000 1.047 62 V CA 1.113 63.448 62.300 0.059 0.000 1.035 62 V CB -0.659 31.206 31.823 0.070 0.000 0.658 62 V HN 0.119 nan 8.190 nan 0.000 0.452 63 L N 0.426 121.672 121.223 0.038 0.000 2.012 63 L HA -0.211 4.129 4.340 0.000 0.000 0.210 63 L C 2.429 179.314 176.870 0.026 0.000 1.073 63 L CA 2.030 56.888 54.840 0.030 0.000 0.748 63 L CB -0.782 41.291 42.059 0.023 0.000 0.891 63 L HN 0.392 nan 8.230 nan 0.000 0.431 64 E N -0.874 119.341 120.200 0.024 0.000 2.110 64 E HA -0.245 4.105 4.350 0.000 0.000 0.193 64 E C 2.066 178.678 176.600 0.021 0.000 0.988 64 E CA 1.243 57.655 56.400 0.020 0.000 0.804 64 E CB -0.200 29.512 29.700 0.019 0.000 0.745 64 E HN 0.502 nan 8.360 nan 0.000 0.458 65 R N 1.054 121.571 120.500 0.029 0.000 2.310 65 R HA 0.212 4.552 4.340 0.000 0.000 0.202 65 R C 0.209 176.527 176.300 0.030 0.000 0.933 65 R CA 0.233 56.352 56.100 0.032 0.000 1.054 65 R CB 0.190 30.516 30.300 0.043 0.000 0.985 65 R HN -0.063 nan 8.270 nan 0.000 0.489 66 A N 1.537 124.373 122.820 0.027 0.000 2.548 66 A HA 0.402 4.722 4.320 0.000 0.000 0.247 66 A C 0.240 177.810 177.584 -0.024 0.000 1.067 66 A CA 0.252 52.300 52.037 0.019 0.000 0.757 66 A CB 0.070 19.083 19.000 0.022 0.000 0.996 66 A HN 0.547 nan 8.150 nan 0.000 0.504 67 A N 2.940 125.730 122.820 -0.050 0.000 2.409 67 A HA 0.538 4.858 4.320 0.000 0.000 0.262 67 A C -0.013 177.386 177.584 -0.308 0.000 1.113 67 A CA -0.264 51.660 52.037 -0.187 0.000 0.790 67 A CB 0.194 19.087 19.000 -0.178 0.000 1.046 67 A HN 1.049 nan 8.150 nan 0.000 0.496 68 V N 4.793 124.495 119.914 -0.355 0.000 2.459 68 V HA 0.456 4.576 4.120 0.000 0.000 0.295 68 V C -0.334 175.517 176.094 -0.405 0.000 1.029 68 V CA -0.533 61.596 62.300 -0.285 0.000 0.874 68 V CB 1.330 33.088 31.823 -0.110 0.000 0.985 68 V HN 0.968 nan 8.190 nan 0.000 0.438 69 H N 2.037 121.119 119.070 0.019 0.000 2.865 69 H HA 0.404 4.961 4.556 0.000 0.000 0.372 69 H C -0.192 175.141 175.328 0.008 0.000 1.173 69 H CA -0.826 55.230 56.048 0.013 0.000 1.147 69 H CB 2.323 32.092 29.762 0.012 0.000 1.805 69 H HN 0.550 nan 8.280 nan 0.000 0.553 70 D N 0.747 121.232 120.400 0.143 0.000 2.323 70 D HA -0.015 4.625 4.640 0.000 0.000 0.209 70 D C 0.616 176.949 176.300 0.055 0.000 0.973 70 D CA 0.983 55.024 54.000 0.069 0.000 0.874 70 D CB 0.532 41.358 40.800 0.043 0.000 0.930 70 D HN 0.576 nan 8.370 nan 0.000 0.521 71 T N -2.425 112.168 114.554 0.064 0.000 2.916 71 T HA 0.286 4.636 4.350 0.000 0.000 0.305 71 T C 0.665 175.374 174.700 0.014 0.000 1.119 71 T CA -0.825 61.288 62.100 0.022 0.000 1.008 71 T CB 1.995 70.859 68.868 -0.006 0.000 1.129 71 T HN -0.206 nan 8.240 nan 0.000 0.480 72 L N 1.322 122.546 121.223 0.003 0.000 2.083 72 L HA 0.106 4.446 4.340 0.000 0.000 0.209 72 L C 2.278 179.125 176.870 -0.038 0.000 1.083 72 L CA 1.918 56.755 54.840 -0.005 0.000 0.752 72 L CB -1.189 40.866 42.059 -0.007 0.000 0.899 72 L HN 0.857 nan 8.230 nan 0.000 0.433 73 E N -0.185 119.987 120.200 -0.047 0.000 2.070 73 E HA -0.296 4.054 4.350 0.000 0.000 0.197 73 E C 2.111 178.652 176.600 -0.098 0.000 1.004 73 E CA 1.628 57.989 56.400 -0.065 0.000 0.805 73 E CB -0.223 29.445 29.700 -0.055 0.000 0.744 73 E HN 0.584 nan 8.360 nan 0.000 0.451 74 E N 0.315 120.434 120.200 -0.135 0.000 2.077 74 E HA -0.139 4.211 4.350 0.000 0.000 0.193 74 E C 1.854 178.231 176.600 -0.371 0.000 0.989 74 E CA 1.382 57.627 56.400 -0.259 0.000 0.800 74 E CB -0.310 29.197 29.700 -0.321 0.000 0.746 74 E HN 0.248 nan 8.360 nan 0.000 0.452 75 A N 0.241 122.892 122.820 -0.281 0.000 1.933 75 A HA -0.085 4.235 4.320 0.000 0.000 0.218 75 A C 2.165 179.707 177.584 -0.069 0.000 1.175 75 A CA 1.271 53.230 52.037 -0.129 0.000 0.628 75 A CB -0.522 18.512 19.000 0.057 0.000 0.814 75 A HN 0.349 nan 8.150 nan 0.000 0.444 76 L N -1.018 120.164 121.223 -0.068 0.000 2.492 76 L HA 0.014 4.354 4.340 0.000 0.000 0.223 76 L C 2.863 179.708 176.870 -0.041 0.000 1.132 76 L CA 0.423 55.236 54.840 -0.045 0.000 0.850 76 L CB -0.438 41.588 42.059 -0.054 0.000 0.966 76 L HN 0.424 nan 8.230 nan 0.000 0.454 77 A N 1.545 124.327 122.820 -0.064 0.000 1.892 77 A HA -0.155 4.165 4.320 0.000 0.000 0.218 77 A C -0.007 177.564 177.584 -0.022 0.000 1.188 77 A CA 1.791 53.799 52.037 -0.048 0.000 0.631 77 A CB -1.806 17.154 19.000 -0.067 0.000 0.822 77 A HN 0.333 nan 8.150 nan 0.000 0.447 78 P HA 0.133 nan 4.420 nan 0.000 0.241 78 P C -0.226 177.079 177.300 0.009 0.000 1.191 78 P CA 0.288 63.388 63.100 -0.000 0.000 0.771 78 P CB -0.024 31.680 31.700 0.006 0.000 0.929 79 V N 1.302 121.221 119.914 0.008 0.000 2.432 79 V HA 0.063 4.183 4.120 0.000 0.000 0.271 79 V C 1.823 177.934 176.094 0.029 0.000 1.046 79 V CA 0.639 62.946 62.300 0.011 0.000 0.945 79 V CB 0.758 32.583 31.823 0.004 0.000 0.992 79 V HN 0.183 nan 8.190 nan 0.000 0.471 80 T N 2.411 116.957 114.554 -0.013 0.000 3.051 80 T HA 0.180 4.530 4.350 0.000 0.000 0.255 80 T C 0.203 174.609 174.700 -0.489 0.000 1.085 80 T CA 0.252 62.307 62.100 -0.075 0.000 1.109 80 T CB 0.116 69.051 68.868 0.112 0.000 0.921 80 T HN 0.304 nan 8.240 nan 0.000 0.488 81 L N 1.472 122.368 121.223 -0.545 0.000 2.446 81 L HA 0.803 5.143 4.340 0.000 0.000 0.268 81 L C -1.104 175.520 176.870 -0.411 0.000 0.975 81 L CA -1.133 53.216 54.840 -0.818 0.000 0.848 81 L CB 1.370 42.735 42.059 -1.156 0.000 1.225 81 L HN 0.249 nan 8.230 nan 0.000 0.410 82 A N 4.413 127.149 122.820 -0.140 0.000 2.342 82 A HA 0.815 5.136 4.320 0.000 0.000 0.323 82 A C -1.409 175.970 177.584 -0.342 0.000 1.125 82 A CA -0.307 51.653 52.037 -0.128 0.000 0.785 82 A CB 0.550 19.547 19.000 -0.004 0.000 1.221 82 A HN 0.531 nan 8.150 nan 0.000 0.463 83 F N 1.727 121.658 119.950 -0.032 0.000 2.411 83 F HA 0.542 5.069 4.527 0.000 0.000 0.352 83 F C 0.884 176.675 175.800 -0.015 0.000 1.123 83 F CA -0.329 57.657 58.000 -0.024 0.000 1.044 83 F CB 1.926 40.900 39.000 -0.043 0.000 1.135 83 F HN 0.673 nan 8.300 nan 0.000 0.461 84 A N 4.537 127.438 122.820 0.136 0.000 2.395 84 A HA 0.418 4.738 4.320 0.000 0.000 0.286 84 A C -0.649 177.014 177.584 0.132 0.000 1.193 84 A CA -0.367 51.728 52.037 0.098 0.000 0.852 84 A CB -0.122 18.909 19.000 0.052 0.000 1.118 84 A HN 0.688 nan 8.150 nan 0.000 0.524 85 L N 3.930 125.222 121.223 0.115 0.000 2.268 85 L HA 0.393 4.733 4.340 0.000 0.000 0.289 85 L C 0.556 177.482 176.870 0.093 0.000 1.064 85 L CA 0.452 55.355 54.840 0.105 0.000 0.824 85 L CB 0.847 42.959 42.059 0.089 0.000 1.202 85 L HN 0.609 nan 8.230 nan 0.000 0.433 86 T N 2.159 116.778 114.554 0.108 0.000 2.845 86 T HA 0.357 4.707 4.350 0.000 0.000 0.288 86 T C 1.204 175.967 174.700 0.104 0.000 0.980 86 T CA 0.244 62.402 62.100 0.095 0.000 1.071 86 T CB 0.742 69.659 68.868 0.082 0.000 0.941 86 T HN 0.851 nan 8.240 nan 0.000 0.487 87 T N 2.586 117.188 114.554 0.081 0.000 3.034 87 T HA 0.274 4.624 4.350 0.000 0.000 0.248 87 T C 0.741 175.487 174.700 0.077 0.000 1.040 87 T CA -0.303 61.842 62.100 0.075 0.000 1.107 87 T CB 0.201 69.105 68.868 0.061 0.000 0.932 87 T HN 0.495 nan 8.240 nan 0.000 0.474 88 R N 1.453 121.993 120.500 0.066 0.000 2.457 88 R HA 0.641 4.981 4.340 0.000 0.000 0.284 88 R C -0.718 175.612 176.300 0.051 0.000 1.024 88 R CA -0.680 55.456 56.100 0.059 0.000 1.025 88 R CB 0.951 31.278 30.300 0.045 0.000 1.063 88 R HN 0.085 nan 8.270 nan 0.000 0.493 89 V N 3.881 123.823 119.914 0.047 0.000 2.530 89 V HA 0.259 4.379 4.120 0.000 0.000 0.282 89 V C 0.829 176.928 176.094 0.008 0.000 1.048 89 V CA -0.130 62.184 62.300 0.024 0.000 0.997 89 V CB 0.732 32.576 31.823 0.035 0.000 0.987 89 V HN 0.505 nan 8.190 nan 0.000 0.477 90 R N 1.976 122.469 120.500 -0.013 0.000 2.892 90 R HA 0.393 4.733 4.340 0.000 0.000 0.265 90 R C -0.998 175.293 176.300 -0.016 0.000 1.025 90 R CA -1.065 55.028 56.100 -0.011 0.000 0.982 90 R CB 1.639 31.931 30.300 -0.012 0.000 1.185 90 R HN 0.608 nan 8.270 nan 0.000 0.484 91 D N 1.435 121.828 120.400 -0.010 0.000 2.455 91 D HA 0.050 4.691 4.640 0.000 0.000 0.241 91 D C 0.808 177.098 176.300 -0.016 0.000 1.138 91 D CA 0.619 54.613 54.000 -0.010 0.000 0.877 91 D CB 0.576 41.372 40.800 -0.006 0.000 1.187 91 D HN 0.434 nan 8.370 nan 0.000 0.451 92 L N 1.021 122.234 121.223 -0.016 0.000 3.608 92 L HA -0.211 4.129 4.340 0.000 0.000 0.422 92 L C 0.719 177.572 176.870 -0.029 0.000 1.260 92 L CA 0.461 55.291 54.840 -0.018 0.000 0.889 92 L CB -1.421 40.630 42.059 -0.014 0.000 1.821 92 L HN 0.505 nan 8.230 nan 0.000 0.884 93 G N -0.410 108.366 108.800 -0.040 0.000 3.075 93 G HA2 0.866 4.826 3.960 0.000 0.000 0.253 93 G HA3 0.866 4.826 3.960 0.000 0.000 0.253 93 G C -2.485 172.366 174.900 -0.080 0.000 1.353 93 G CA -0.362 44.695 45.100 -0.072 0.000 1.051 93 G HN 0.138 nan 8.290 nan 0.000 0.553 94 P HA 0.544 nan 4.420 nan 0.000 0.288 94 P C -2.892 174.261 177.300 -0.244 0.000 1.300 94 P CA -1.728 61.207 63.100 -0.275 0.000 0.910 94 P CB 1.029 32.379 31.700 -0.584 0.000 1.256 95 P HA -0.034 nan 4.420 nan 0.000 0.262 95 P C -1.920 175.366 177.300 -0.022 0.000 1.151 95 P CA -0.285 62.768 63.100 -0.078 0.000 0.757 95 P CB -0.713 30.978 31.700 -0.015 0.000 0.754 96 P HA -0.038 nan 4.420 nan 0.000 0.230 96 P C 0.130 177.490 177.300 0.100 0.000 1.158 96 P CA 0.753 63.885 63.100 0.053 0.000 0.769 96 P CB 0.215 31.939 31.700 0.039 0.000 0.807 97 C N 2.044 121.421 119.300 0.129 0.000 2.255 97 C HA 0.425 4.885 4.460 0.000 0.000 0.326 97 C C 0.130 175.220 174.990 0.166 0.000 1.258 97 C CA -0.774 58.323 59.018 0.132 0.000 1.676 97 C CB -1.335 26.488 27.740 0.139 0.000 2.314 97 C HN 0.219 nan 8.230 nan 0.000 0.509 98 D N 3.578 124.030 120.400 0.086 0.000 2.388 98 D HA 0.152 4.793 4.640 0.000 0.000 0.254 98 D C 0.875 177.119 176.300 -0.093 0.000 1.111 98 D CA -0.824 53.156 54.000 -0.033 0.000 0.993 98 D CB 0.546 41.278 40.800 -0.113 0.000 1.118 98 D HN 0.329 nan 8.370 nan 0.000 0.502 99 I N -0.037 120.445 120.570 -0.148 0.000 2.423 99 I HA -0.152 4.018 4.170 0.000 0.000 0.254 99 I C 2.106 178.132 176.117 -0.152 0.000 1.151 99 I CA 1.373 62.578 61.300 -0.158 0.000 1.421 99 I CB -0.466 37.462 38.000 -0.120 0.000 1.079 99 I HN 0.548 nan 8.210 nan 0.000 0.431 100 R N 0.705 121.140 120.500 -0.108 0.000 2.093 100 R HA -0.072 4.268 4.340 0.000 0.000 0.224 100 R C 1.997 178.246 176.300 -0.084 0.000 1.101 100 R CA 1.516 57.565 56.100 -0.085 0.000 0.979 100 R CB -0.343 29.927 30.300 -0.050 0.000 0.877 100 R HN 0.482 nan 8.270 nan 0.000 0.441 101 E N 0.469 120.626 120.200 -0.072 0.000 2.017 101 E HA -0.169 4.181 4.350 0.000 0.000 0.193 101 E C 2.116 178.657 176.600 -0.099 0.000 0.997 101 E CA 1.190 57.561 56.400 -0.048 0.000 0.804 101 E CB -0.421 29.274 29.700 -0.008 0.000 0.757 101 E HN 0.422 nan 8.360 nan 0.000 0.448 102 A N 1.909 124.606 122.820 -0.206 0.000 1.923 102 A HA -0.339 3.981 4.320 0.000 0.000 0.222 102 A C 2.472 179.764 177.584 -0.486 0.000 1.258 102 A CA 2.697 54.395 52.037 -0.565 0.000 0.670 102 A CB -1.110 17.344 19.000 -0.911 0.000 0.834 102 A HN 0.356 nan 8.150 nan 0.000 0.470 103 A N -1.137 121.492 122.820 -0.317 0.000 1.930 103 A HA 0.197 4.517 4.320 0.000 0.000 0.217 103 A C 2.450 179.971 177.584 -0.106 0.000 1.175 103 A CA 1.893 53.805 52.037 -0.208 0.000 0.627 103 A CB -1.376 17.527 19.000 -0.162 0.000 0.815 103 A HN 0.898 nan 8.150 nan 0.000 0.443 104 G N 0.174 108.930 108.800 -0.072 0.000 2.459 104 G HA2 -0.209 3.751 3.960 0.000 0.000 0.217 104 G HA3 -0.209 3.751 3.960 0.000 0.000 0.217 104 G C 1.560 176.466 174.900 0.011 0.000 1.183 104 G CA 1.121 46.207 45.100 -0.023 0.000 0.776 104 G HN 0.430 nan 8.290 nan 0.000 0.552 105 L N 0.785 122.032 121.223 0.039 0.000 1.989 105 L HA -0.120 4.220 4.340 0.000 0.000 0.211 105 L C 3.476 180.431 176.870 0.141 0.000 1.071 105 L CA 1.195 56.105 54.840 0.117 0.000 0.749 105 L CB -0.632 41.569 42.059 0.236 0.000 0.890 105 L HN 0.312 nan 8.230 nan 0.000 0.431 106 A N 0.406 123.305 122.820 0.130 0.000 1.927 106 A HA -0.312 4.008 4.320 0.000 0.000 0.220 106 A C 2.323 179.958 177.584 0.085 0.000 1.185 106 A CA 2.345 54.459 52.037 0.129 0.000 0.639 106 A CB -0.593 18.423 19.000 0.026 0.000 0.820 106 A HN 0.386 nan 8.150 nan 0.000 0.451 107 R N -0.073 120.444 120.500 0.029 0.000 2.073 107 R HA -0.060 4.280 4.340 0.000 0.000 0.234 107 R C 2.146 178.462 176.300 0.026 0.000 1.134 107 R CA 2.051 58.156 56.100 0.009 0.000 0.952 107 R CB -0.609 29.680 30.300 -0.018 0.000 0.850 107 R HN 0.526 nan 8.270 nan 0.000 0.433 108 R N -1.332 119.193 120.500 0.043 0.000 2.092 108 R HA -0.100 4.240 4.340 0.000 0.000 0.231 108 R C 2.304 178.627 176.300 0.039 0.000 1.119 108 R CA 1.584 57.703 56.100 0.033 0.000 0.970 108 R CB -0.534 29.788 30.300 0.038 0.000 0.864 108 R HN 0.445 nan 8.270 nan 0.000 0.440 109 H N 0.586 119.650 119.070 -0.009 0.000 2.319 109 H HA -0.046 4.510 4.556 0.000 0.000 0.299 109 H C 1.627 176.938 175.328 -0.029 0.000 1.092 109 H CA 1.638 57.670 56.048 -0.026 0.000 1.302 109 H CB -0.017 29.725 29.762 -0.032 0.000 1.373 109 H HN 0.072 nan 8.280 nan 0.000 0.497 110 L N -0.113 121.115 121.223 0.008 0.000 2.478 110 L HA -0.052 4.288 4.340 0.000 0.000 0.223 110 L C 1.332 178.163 176.870 -0.064 0.000 1.140 110 L CA 0.486 55.301 54.840 -0.041 0.000 0.842 110 L CB -0.024 42.044 42.059 0.015 0.000 0.953 110 L HN 0.317 nan 8.230 nan 0.000 0.452 111 D N -0.320 120.046 120.400 -0.056 0.000 2.240 111 D HA -0.097 4.543 4.640 0.000 0.000 0.206 111 D C 1.488 177.746 176.300 -0.071 0.000 0.963 111 D CA 0.890 54.861 54.000 -0.048 0.000 0.863 111 D CB 0.207 40.990 40.800 -0.028 0.000 0.973 111 D HN 0.187 nan 8.370 nan 0.000 0.501 112 D N -0.493 119.843 120.400 -0.106 0.000 2.327 112 D HA 0.034 4.674 4.640 0.000 0.000 0.205 112 D C 0.015 176.224 176.300 -0.151 0.000 0.989 112 D CA 0.616 54.551 54.000 -0.109 0.000 0.873 112 D CB 0.478 41.221 40.800 -0.094 0.000 0.955 112 D HN -0.008 nan 8.370 nan 0.000 0.515 113 T N 2.322 116.735 114.554 -0.234 0.000 2.874 113 T HA 0.097 4.447 4.350 0.000 0.000 0.321 113 T C 1.176 175.781 174.700 -0.159 0.000 1.075 113 T CA -0.495 61.452 62.100 -0.255 0.000 0.966 113 T CB 1.463 70.018 68.868 -0.522 0.000 1.001 113 T HN 0.011 nan 8.240 nan 0.000 0.476 114 E N 2.399 122.541 120.200 -0.097 0.000 2.187 114 E HA -0.186 4.164 4.350 0.000 0.000 0.199 114 E C 1.425 177.998 176.600 -0.045 0.000 1.004 114 E CA 1.109 57.474 56.400 -0.058 0.000 0.813 114 E CB 0.017 29.692 29.700 -0.041 0.000 0.736 114 E HN 0.630 nan 8.360 nan 0.000 0.468 115 A N 1.403 124.192 122.820 -0.051 0.000 2.606 115 A HA 0.402 4.722 4.320 0.000 0.000 0.290 115 A C 0.822 178.395 177.584 -0.017 0.000 1.174 115 A CA 0.113 52.135 52.037 -0.025 0.000 0.958 115 A CB 0.428 19.419 19.000 -0.015 0.000 1.194 115 A HN 0.156 nan 8.150 nan 0.000 0.526 116 G N -0.373 108.399 108.800 -0.047 0.000 2.491 116 G HA2 0.458 4.418 3.960 0.000 0.000 0.242 116 G HA3 0.458 4.418 3.960 0.000 0.000 0.242 116 G C -0.502 174.442 174.900 0.074 0.000 1.266 116 G CA 0.080 45.187 45.100 0.011 0.000 0.844 116 G HN 0.377 nan 8.290 nan 0.000 0.571 117 V N 2.183 122.162 119.914 0.108 0.000 2.483 117 V HA 0.319 4.439 4.120 0.000 0.000 0.297 117 V C -0.121 175.978 176.094 0.010 0.000 1.027 117 V CA -0.701 61.628 62.300 0.049 0.000 0.855 117 V CB 1.700 33.538 31.823 0.024 0.000 0.995 117 V HN 0.557 nan 8.190 nan 0.000 0.424 118 V N 3.989 123.891 119.914 -0.019 0.000 2.427 118 V HA 0.852 4.972 4.120 0.000 0.000 0.286 118 V C 0.438 176.452 176.094 -0.134 0.000 1.034 118 V CA -0.239 62.015 62.300 -0.077 0.000 0.893 118 V CB 1.663 33.460 31.823 -0.042 0.000 0.982 118 V HN 1.013 nan 8.190 nan 0.000 0.452 119 A N 5.947 128.701 122.820 -0.110 0.000 2.374 119 A HA 0.890 5.210 4.320 0.000 0.000 0.317 119 A C -0.992 176.544 177.584 -0.080 0.000 1.094 119 A CA -0.603 51.350 52.037 -0.140 0.000 0.765 119 A CB 1.188 20.142 19.000 -0.076 0.000 1.268 119 A HN 0.586 nan 8.150 nan 0.000 0.438 120 I N 2.254 122.713 120.570 -0.185 0.000 2.378 120 I HA 0.412 4.582 4.170 0.000 0.000 0.291 120 I C -0.602 175.526 176.117 0.020 0.000 0.992 120 I CA -0.597 60.672 61.300 -0.050 0.000 1.154 120 I CB 1.292 39.223 38.000 -0.115 0.000 1.315 120 I HN 0.280 nan 8.210 nan 0.000 0.448 121 V N 7.473 127.428 119.914 0.068 0.000 2.409 121 V HA 0.497 4.617 4.120 0.000 0.000 0.291 121 V C -0.028 176.114 176.094 0.080 0.000 1.020 121 V CA -0.552 61.789 62.300 0.067 0.000 0.848 121 V CB 2.225 34.075 31.823 0.045 0.000 0.990 121 V HN 0.466 nan 8.190 nan 0.000 0.430 122 L N 3.568 124.841 121.223 0.085 0.000 2.346 122 L HA 0.808 5.148 4.340 0.000 0.000 0.274 122 L C 0.958 177.867 176.870 0.065 0.000 1.007 122 L CA -0.167 54.720 54.840 0.079 0.000 0.818 122 L CB 2.026 44.138 42.059 0.089 0.000 1.284 122 L HN 0.765 nan 8.230 nan 0.000 0.424 123 G N 0.676 109.511 108.800 0.058 0.000 2.510 123 G HA2 0.431 4.391 3.960 0.000 0.000 0.280 123 G HA3 0.431 4.391 3.960 0.000 0.000 0.280 123 G C -0.476 174.456 174.900 0.054 0.000 1.386 123 G CA -0.345 44.785 45.100 0.050 0.000 1.047 123 G HN 0.477 nan 8.290 nan 0.000 0.527 124 T N -0.117 114.466 114.554 0.049 0.000 2.909 124 T HA 0.214 4.564 4.350 0.000 0.000 0.289 124 T C 1.188 175.926 174.700 0.064 0.000 1.005 124 T CA -0.359 61.775 62.100 0.057 0.000 1.084 124 T CB 2.184 71.080 68.868 0.046 0.000 0.975 124 T HN 0.594 nan 8.240 nan 0.000 0.509 125 E N 0.979 121.227 120.200 0.081 0.000 2.209 125 E HA -0.195 4.155 4.350 0.000 0.000 0.196 125 E C 2.098 178.741 176.600 0.073 0.000 0.993 125 E CA 0.826 57.273 56.400 0.079 0.000 0.819 125 E CB 0.150 29.906 29.700 0.093 0.000 0.745 125 E HN 0.364 nan 8.360 nan 0.000 0.477 126 R N -0.584 119.959 120.500 0.072 0.000 2.070 126 R HA -0.085 4.255 4.340 0.000 0.000 0.233 126 R C 1.667 177.994 176.300 0.046 0.000 1.137 126 R CA 1.529 57.665 56.100 0.059 0.000 0.945 126 R CB -0.156 30.175 30.300 0.052 0.000 0.845 126 R HN 0.110 nan 8.270 nan 0.000 0.430 127 A N -0.835 122.009 122.820 0.041 0.000 2.600 127 A HA 0.417 4.737 4.320 0.000 0.000 0.252 127 A C 0.736 178.340 177.584 0.034 0.000 1.200 127 A CA 0.593 52.650 52.037 0.033 0.000 0.981 127 A CB 0.487 19.502 19.000 0.024 0.000 1.207 127 A HN 0.429 nan 8.150 nan 0.000 0.577 128 G N -0.183 108.641 108.800 0.040 0.000 2.641 128 G HA2 -0.184 3.776 3.960 0.000 0.000 0.254 128 G HA3 -0.184 3.776 3.960 0.000 0.000 0.254 128 G C -0.254 174.667 174.900 0.034 0.000 1.315 128 G CA 0.034 45.159 45.100 0.041 0.000 0.907 128 G HN 0.786 nan 8.290 nan 0.000 0.572 129 L N 1.353 122.596 121.223 0.033 0.000 2.305 129 L HA 0.497 4.837 4.340 0.000 0.000 0.281 129 L C 1.648 178.528 176.870 0.016 0.000 1.085 129 L CA 0.055 54.910 54.840 0.025 0.000 0.813 129 L CB 1.330 43.405 42.059 0.027 0.000 1.157 129 L HN 1.003 nan 8.230 nan 0.000 0.436 130 T N -1.159 113.401 114.554 0.010 0.000 2.903 130 T HA 0.012 4.362 4.350 0.000 0.000 0.314 130 T C 1.198 175.898 174.700 -0.001 0.000 1.078 130 T CA -0.543 61.560 62.100 0.004 0.000 1.114 130 T CB 0.551 69.419 68.868 0.001 0.000 0.987 130 T HN 0.544 nan 8.240 nan 0.000 0.548 131 N N 1.552 120.250 118.700 -0.003 0.000 2.137 131 N HA -0.151 4.589 4.740 0.000 0.000 0.190 131 N C 2.218 177.720 175.510 -0.014 0.000 1.017 131 N CA 1.539 54.584 53.050 -0.008 0.000 0.859 131 N CB -0.969 37.513 38.487 -0.009 0.000 1.002 131 N HN 0.864 nan 8.380 nan 0.000 0.428 132 A N 1.115 123.927 122.820 -0.014 0.000 1.873 132 A HA -0.245 4.075 4.320 0.000 0.000 0.218 132 A C 2.206 179.775 177.584 -0.025 0.000 1.193 132 A CA 1.740 53.765 52.037 -0.020 0.000 0.629 132 A CB -0.784 18.206 19.000 -0.017 0.000 0.826 132 A HN 0.398 nan 8.150 nan 0.000 0.447 133 Q N -0.592 119.197 119.800 -0.018 0.000 2.030 133 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 133 Q C 2.067 178.051 176.000 -0.027 0.000 0.986 133 Q CA 1.750 57.542 55.803 -0.019 0.000 0.843 133 Q CB -0.391 28.344 28.738 -0.005 0.000 0.904 133 Q HN 0.744 nan 8.270 nan 0.000 0.420 134 I N 0.879 121.438 120.570 -0.019 0.000 2.248 134 I HA -0.313 3.858 4.170 0.000 0.000 0.248 134 I C 1.906 177.996 176.117 -0.046 0.000 1.107 134 I CA 1.382 62.670 61.300 -0.021 0.000 1.373 134 I CB -0.249 37.746 38.000 -0.008 0.000 1.055 134 I HN 0.250 nan 8.210 nan 0.000 0.418 135 E N 0.502 120.672 120.200 -0.049 0.000 2.268 135 E HA -0.149 4.201 4.350 0.000 0.000 0.195 135 E C 2.171 178.710 176.600 -0.100 0.000 0.995 135 E CA 0.792 57.152 56.400 -0.065 0.000 0.836 135 E CB -0.044 29.626 29.700 -0.051 0.000 0.763 135 E HN 0.524 nan 8.360 nan 0.000 0.491 136 L N 0.312 121.475 121.223 -0.100 0.000 2.291 136 L HA -0.036 4.304 4.340 0.000 0.000 0.214 136 L C 0.946 177.684 176.870 -0.219 0.000 1.120 136 L CA -0.086 54.671 54.840 -0.139 0.000 0.799 136 L CB -0.214 41.785 42.059 -0.100 0.000 0.925 136 L HN 0.154 nan 8.230 nan 0.000 0.446 137 C N -1.009 118.181 119.300 -0.183 0.000 2.443 137 C HA 0.145 4.605 4.460 0.000 0.000 0.369 137 C C 1.845 176.656 174.990 -0.297 0.000 1.241 137 C CA -0.672 58.209 59.018 -0.229 0.000 2.413 137 C CB 0.744 28.421 27.740 -0.106 0.000 2.451 137 C HN 0.357 nan 8.230 nan 0.000 0.595 138 H N -0.303 118.642 119.070 -0.208 0.000 2.333 138 H HA 0.067 4.623 4.556 0.000 0.000 0.302 138 H C 0.784 175.987 175.328 -0.209 0.000 1.075 138 H CA 1.201 57.116 56.048 -0.222 0.000 1.348 138 H CB 0.168 29.743 29.762 -0.311 0.000 1.393 138 H HN 0.409 nan 8.280 nan 0.000 0.509 139 R N 0.420 120.825 120.500 -0.158 0.000 2.807 139 R HA 0.416 4.756 4.340 0.000 0.000 0.276 139 R C -1.004 175.317 176.300 0.036 0.000 0.979 139 R CA -0.862 55.188 56.100 -0.083 0.000 0.928 139 R CB 2.636 32.846 30.300 -0.150 0.000 1.191 139 R HN 0.156 nan 8.270 nan 0.000 0.471 140 I N 1.913 122.545 120.570 0.103 0.000 2.406 140 I HA 0.416 4.586 4.170 0.000 0.000 0.290 140 I C -0.363 175.861 176.117 0.179 0.000 0.999 140 I CA -0.498 60.879 61.300 0.127 0.000 1.124 140 I CB 0.924 38.962 38.000 0.064 0.000 1.289 140 I HN 0.843 nan 8.210 nan 0.000 0.441 141 C N 4.920 124.343 119.300 0.205 0.000 3.161 141 C HA 0.919 5.379 4.460 0.000 0.000 0.330 141 C C -0.479 174.636 174.990 0.208 0.000 1.396 141 C CA -0.407 58.723 59.018 0.187 0.000 1.536 141 C CB 1.228 29.032 27.740 0.107 0.000 1.978 141 C HN 1.037 nan 8.230 nan 0.000 0.454 142 H N -1.304 117.780 119.070 0.023 0.000 3.017 142 H HA 0.755 5.311 4.556 0.000 0.000 0.346 142 H C -1.602 173.733 175.328 0.011 0.000 1.286 142 H CA -1.103 54.958 56.048 0.021 0.000 1.120 142 H CB 1.014 30.792 29.762 0.027 0.000 1.860 142 H HN 0.741 nan 8.280 nan 0.000 0.542 143 I N 2.389 122.854 120.570 -0.174 0.000 2.312 143 I HA 0.269 4.439 4.170 0.000 0.000 0.290 143 I C -2.233 173.739 176.117 -0.242 0.000 1.008 143 I CA -2.254 58.893 61.300 -0.255 0.000 1.226 143 I CB 1.514 39.466 38.000 -0.079 0.000 1.371 143 I HN 0.478 nan 8.210 nan 0.000 0.468 144 P HA 0.180 nan 4.420 nan 0.000 0.249 144 P C -0.162 177.134 177.300 -0.006 0.000 1.737 144 P CA 0.094 63.139 63.100 -0.090 0.000 1.128 144 P CB 0.153 31.791 31.700 -0.104 0.000 1.942 145 A N 2.323 125.164 122.820 0.034 0.000 2.378 145 A HA 0.423 4.743 4.320 0.000 0.000 0.293 145 A C 0.407 178.032 177.584 0.070 0.000 1.250 145 A CA -0.653 51.404 52.037 0.033 0.000 0.915 145 A CB 0.181 19.191 19.000 0.016 0.000 1.402 145 A HN 0.276 nan 8.150 nan 0.000 0.502 146 N N 0.563 119.313 118.700 0.084 0.000 2.406 146 N HA 0.158 4.898 4.740 0.000 0.000 0.274 146 N C -1.934 173.669 175.510 0.156 0.000 1.249 146 N CA -1.765 51.362 53.050 0.128 0.000 0.951 146 N CB 0.448 39.043 38.487 0.180 0.000 1.241 146 N HN 0.112 nan 8.380 nan 0.000 0.485 147 P HA -0.241 nan 4.420 nan 0.000 0.219 147 P C 1.040 178.385 177.300 0.075 0.000 1.149 147 P CA 1.326 64.477 63.100 0.085 0.000 0.835 147 P CB 0.236 31.969 31.700 0.056 0.000 0.778 148 Q N -2.068 117.772 119.800 0.067 0.000 2.173 148 Q HA -0.191 4.150 4.340 0.000 0.000 0.208 148 Q C 0.164 176.097 176.000 -0.112 0.000 0.989 148 Q CA 1.203 56.985 55.803 -0.035 0.000 0.872 148 Q CB -0.359 28.339 28.738 -0.067 0.000 0.909 148 Q HN 0.382 nan 8.270 nan 0.000 0.420 149 Y N -0.781 119.527 120.300 0.014 0.000 2.313 149 Y HA 0.030 4.580 4.550 0.000 0.000 0.332 149 Y C 1.213 177.124 175.900 0.019 0.000 1.071 149 Y CA -0.206 57.903 58.100 0.015 0.000 1.169 149 Y CB 1.450 39.918 38.460 0.014 0.000 1.192 149 Y HN -0.090 nan 8.280 nan 0.000 0.487 150 S N 1.911 117.691 115.700 0.133 0.000 2.419 150 S HA -0.080 4.390 4.470 0.000 0.000 0.233 150 S C 0.497 175.160 174.600 0.105 0.000 1.016 150 S CA 1.119 59.373 58.200 0.091 0.000 0.974 150 S CB -0.186 63.050 63.200 0.059 0.000 0.786 150 S HN 0.751 nan 8.310 nan 0.000 0.492 151 S N -1.145 114.637 115.700 0.138 0.000 2.587 151 S HA 0.569 5.039 4.470 0.000 0.000 0.269 151 S C -1.316 173.335 174.600 0.085 0.000 1.154 151 S CA -1.031 57.230 58.200 0.102 0.000 0.824 151 S CB 0.836 64.084 63.200 0.080 0.000 1.118 151 S HN 0.236 nan 8.310 nan 0.000 0.462 152 L N 2.762 124.010 121.223 0.042 0.000 2.325 152 L HA 0.481 4.821 4.340 0.000 0.000 0.279 152 L C 0.678 177.546 176.870 -0.004 0.000 1.054 152 L CA -0.818 54.014 54.840 -0.013 0.000 0.804 152 L CB 1.323 43.374 42.059 -0.014 0.000 1.200 152 L HN 0.926 nan 8.230 nan 0.000 0.436 153 N N 2.124 120.804 118.700 -0.033 0.000 2.395 153 N HA -0.066 4.674 4.740 0.000 0.000 0.246 153 N C 0.846 176.356 175.510 0.000 0.000 1.246 153 N CA 0.308 53.349 53.050 -0.014 0.000 0.879 153 N CB 1.571 40.035 38.487 -0.038 0.000 1.098 153 N HN 0.522 nan 8.380 nan 0.000 0.444 154 V N 0.968 120.895 119.914 0.021 0.000 2.788 154 V HA 0.091 4.211 4.120 0.000 0.000 0.251 154 V C 2.151 178.256 176.094 0.018 0.000 1.068 154 V CA 1.459 63.778 62.300 0.031 0.000 1.090 154 V CB -1.082 30.772 31.823 0.052 0.000 0.710 154 V HN 0.710 nan 8.190 nan 0.000 0.467 155 A N -0.747 122.077 122.820 0.006 0.000 2.067 155 A HA -0.039 4.281 4.320 0.000 0.000 0.217 155 A C 2.241 179.811 177.584 -0.023 0.000 1.156 155 A CA 1.363 53.394 52.037 -0.010 0.000 0.683 155 A CB -0.361 18.633 19.000 -0.011 0.000 0.808 155 A HN 0.613 nan 8.150 nan 0.000 0.455 156 Q N -0.784 119.001 119.800 -0.025 0.000 2.062 156 Q HA -0.028 4.312 4.340 0.000 0.000 0.196 156 Q C 2.452 178.441 176.000 -0.018 0.000 0.967 156 Q CA 1.081 56.863 55.803 -0.035 0.000 0.832 156 Q CB -0.235 28.469 28.738 -0.056 0.000 0.899 156 Q HN 0.648 nan 8.270 nan 0.000 0.442 157 A N 0.846 123.662 122.820 -0.007 0.000 1.902 157 A HA -0.197 4.123 4.320 0.000 0.000 0.217 157 A C 2.019 179.618 177.584 0.026 0.000 1.181 157 A CA 1.125 53.169 52.037 0.013 0.000 0.623 157 A CB -0.673 18.342 19.000 0.025 0.000 0.818 157 A HN 0.369 nan 8.150 nan 0.000 0.443 158 L N -0.851 120.378 121.223 0.010 0.000 2.017 158 L HA -0.212 4.128 4.340 0.000 0.000 0.208 158 L C 2.576 179.407 176.870 -0.065 0.000 1.073 158 L CA 2.270 57.094 54.840 -0.027 0.000 0.745 158 L CB -0.450 41.566 42.059 -0.073 0.000 0.894 158 L HN 0.395 nan 8.230 nan 0.000 0.432 159 Q N -0.351 119.426 119.800 -0.037 0.000 2.061 159 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 159 Q C 2.296 178.358 176.000 0.104 0.000 0.984 159 Q CA 2.102 57.908 55.803 0.007 0.000 0.846 159 Q CB -0.418 28.318 28.738 -0.003 0.000 0.902 159 Q HN 0.587 nan 8.270 nan 0.000 0.421 160 L N -0.214 121.064 121.223 0.091 0.000 2.012 160 L HA -0.211 4.130 4.340 0.000 0.000 0.210 160 L C 2.498 179.485 176.870 0.195 0.000 1.073 160 L CA 1.266 56.204 54.840 0.164 0.000 0.748 160 L CB -0.804 41.307 42.059 0.086 0.000 0.891 160 L HN 0.169 nan 8.230 nan 0.000 0.431 161 A N 0.099 122.992 122.820 0.122 0.000 1.883 161 A HA -0.217 4.103 4.320 0.000 0.000 0.217 161 A C 2.530 180.224 177.584 0.184 0.000 1.186 161 A CA 1.959 54.068 52.037 0.120 0.000 0.624 161 A CB -0.748 18.340 19.000 0.147 0.000 0.822 161 A HN 0.432 nan 8.150 nan 0.000 0.444 162 A N -1.050 121.893 122.820 0.205 0.000 1.902 162 A HA -0.192 4.129 4.320 0.000 0.000 0.217 162 A C 2.133 179.960 177.584 0.405 0.000 1.181 162 A CA 1.475 53.680 52.037 0.279 0.000 0.623 162 A CB -0.995 18.000 19.000 -0.008 0.000 0.818 162 A HN 0.923 nan 8.150 nan 0.000 0.443 163 W N 0.988 122.392 121.300 0.173 0.000 2.355 163 W HA -0.168 4.492 4.660 0.000 0.000 0.309 163 W C 1.639 178.268 176.519 0.183 0.000 1.206 163 W CA 1.926 59.374 57.345 0.172 0.000 1.284 163 W CB -0.252 29.258 29.460 0.082 0.000 1.145 163 W HN 0.383 nan 8.180 nan 0.000 0.502 164 E N 1.090 121.130 120.200 -0.266 0.000 2.058 164 E HA -0.231 4.119 4.350 0.000 0.000 0.194 164 E C 2.319 178.795 176.600 -0.207 0.000 0.997 164 E CA 1.787 57.981 56.400 -0.344 0.000 0.801 164 E CB -0.996 28.629 29.700 -0.125 0.000 0.746 164 E HN 0.433 nan 8.360 nan 0.000 0.450 165 L N 0.448 121.634 121.223 -0.061 0.000 1.989 165 L HA -0.203 4.137 4.340 0.000 0.000 0.211 165 L C 2.879 179.794 176.870 0.075 0.000 1.071 165 L CA 1.562 56.398 54.840 -0.008 0.000 0.749 165 L CB -0.488 41.550 42.059 -0.036 0.000 0.890 165 L HN 0.096 nan 8.230 nan 0.000 0.431 166 R N -0.679 119.970 120.500 0.248 0.000 2.112 166 R HA -0.294 4.046 4.340 0.000 0.000 0.242 166 R C 2.478 178.777 176.300 -0.002 0.000 1.137 166 R CA 2.247 58.466 56.100 0.199 0.000 0.944 166 R CB -0.670 29.830 30.300 0.333 0.000 0.857 166 R HN 0.276 nan 8.270 nan 0.000 0.435 167 Y N 0.310 120.346 120.300 -0.439 0.000 2.274 167 Y HA -0.103 4.447 4.550 0.000 0.000 0.290 167 Y C 2.068 177.837 175.900 -0.218 0.000 1.145 167 Y CA 1.545 59.364 58.100 -0.467 0.000 1.203 167 Y CB -0.232 37.751 38.460 -0.795 0.000 0.984 167 Y HN 0.289 nan 8.280 nan 0.000 0.533 168 A N -0.885 121.867 122.820 -0.114 0.000 2.119 168 A HA 0.046 4.366 4.320 0.000 0.000 0.216 168 A C 1.904 179.419 177.584 -0.115 0.000 1.152 168 A CA 0.919 52.891 52.037 -0.109 0.000 0.708 168 A CB -0.672 18.287 19.000 -0.068 0.000 0.805 168 A HN 0.498 nan 8.150 nan 0.000 0.460 169 L N -0.548 120.613 121.223 -0.103 0.000 2.529 169 L HA 0.204 4.544 4.340 0.000 0.000 0.223 169 L C 0.616 177.528 176.870 0.069 0.000 1.113 169 L CA -0.242 54.561 54.840 -0.061 0.000 0.861 169 L CB -0.338 41.548 42.059 -0.287 0.000 1.012 169 L HN 0.273 nan 8.230 nan 0.000 0.461 170 L N 0.000 121.226 121.223 0.005 0.000 2.949 170 L HA 0.000 4.340 4.340 0.000 0.000 0.249 170 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 170 L CB 0.000 41.980 42.059 -0.131 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502