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 1gz2_1_A DATA FIRST_RESID 4 DATA SEQUENCE GcGPGWVPTP GGcLGFFSRE LSWSRAESFc RRWGPGSHLA AVRSAAELRL DATA SEQUENCE LAELLNAXRG GDGSGEGADG RVWIGLHRPA GSRSWRWSDG TAPRFASWHR DATA SEQUENCE TAKARRGGRc AALRDEEAFT SWAARPcTER NAFVcKAAA 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.875 174.900 -0.042 0.000 0.946 4 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 5 c N 1.380 119.963 118.600 -0.028 0.000 2.527 5 c HA 0.763 5.333 4.570 -0.001 0.000 0.396 5 c C 1.638 175.717 174.090 -0.019 0.000 1.289 5 c CA 0.280 56.585 56.329 -0.040 0.000 2.047 5 c CB 0.567 43.096 42.510 0.031 0.000 2.568 5 c HN 0.870 nan 8.230 nan 0.000 0.573 6 G N 3.479 112.233 108.800 -0.077 0.000 2.684 6 G HA2 0.400 4.360 3.960 -0.001 0.000 0.255 6 G HA3 0.400 4.360 3.960 -0.001 0.000 0.255 6 G C -2.289 172.680 174.900 0.114 0.000 1.219 6 G CA -0.464 44.630 45.100 -0.010 0.000 0.901 6 G HN 0.653 nan 8.290 nan 0.000 0.548 7 P HA 0.153 nan 4.420 nan 0.000 0.267 7 P C 0.757 178.171 177.300 0.189 0.000 1.205 7 P CA 1.193 64.365 63.100 0.121 0.000 0.765 7 P CB 0.994 32.746 31.700 0.086 0.000 0.828 8 G N 1.414 110.268 108.800 0.090 0.000 2.194 8 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.236 8 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.236 8 G C -0.664 174.106 174.900 -0.216 0.000 0.987 8 G CA -0.521 44.544 45.100 -0.058 0.000 0.635 8 G HN 0.445 nan 8.290 nan 0.000 0.520 9 W N -0.073 121.144 121.300 -0.139 0.000 2.781 9 W HA 0.719 5.378 4.660 -0.000 0.000 0.345 9 W C 0.216 176.672 176.519 -0.105 0.000 1.085 9 W CA -0.512 56.744 57.345 -0.149 0.000 1.198 9 W CB 1.812 31.173 29.460 -0.164 0.000 1.423 9 W HN 0.608 nan 8.180 nan 0.000 0.532 10 V N 0.220 120.209 119.914 0.124 0.000 2.823 10 V HA 0.735 4.854 4.120 -0.001 0.000 0.312 10 V C -2.532 173.599 176.094 0.063 0.000 1.072 10 V CA -3.234 59.099 62.300 0.055 0.000 0.937 10 V CB 1.797 33.614 31.823 -0.010 0.000 1.013 10 V HN 0.379 nan 8.190 nan 0.000 0.430 11 P HA 0.366 nan 4.420 nan 0.000 0.275 11 P C -0.436 176.870 177.300 0.009 0.000 1.228 11 P CA 0.394 63.506 63.100 0.020 0.000 0.786 11 P CB 1.501 33.204 31.700 0.006 0.000 0.927 12 T N 1.106 115.664 114.554 0.006 0.000 2.889 12 T HA 0.422 4.771 4.350 -0.001 0.000 0.315 12 T C -2.972 171.721 174.700 -0.012 0.000 1.291 12 T CA -1.981 60.115 62.100 -0.007 0.000 1.028 12 T CB 1.168 70.035 68.868 -0.002 0.000 1.235 12 T HN 0.221 nan 8.240 nan 0.000 0.491 13 P HA 0.228 nan 4.420 nan 0.000 0.260 13 P C 0.886 178.174 177.300 -0.020 0.000 1.185 13 P CA 1.285 64.371 63.100 -0.024 0.000 0.763 13 P CB 0.081 31.761 31.700 -0.033 0.000 0.776 14 G N 2.025 110.816 108.800 -0.014 0.000 2.195 14 G HA2 -0.061 3.899 3.960 -0.001 0.000 0.246 14 G HA3 -0.061 3.899 3.960 -0.001 0.000 0.246 14 G C 0.346 175.242 174.900 -0.007 0.000 0.984 14 G CA 0.174 45.267 45.100 -0.010 0.000 0.633 14 G HN 0.986 nan 8.290 nan 0.000 0.525 15 G N -2.000 106.797 108.800 -0.004 0.000 2.435 15 G HA2 0.510 4.470 3.960 -0.001 0.000 0.228 15 G HA3 0.510 4.470 3.960 -0.001 0.000 0.228 15 G C -1.121 173.787 174.900 0.013 0.000 1.198 15 G CA 0.452 45.550 45.100 -0.004 0.000 0.948 15 G HN 1.182 nan 8.290 nan 0.000 0.487 16 c N 0.089 118.713 118.600 0.041 0.000 2.626 16 c HA 0.812 5.381 4.570 -0.001 0.000 0.310 16 c C -0.027 174.250 174.090 0.312 0.000 1.191 16 c CA -0.548 55.862 56.329 0.135 0.000 1.517 16 c CB 0.561 43.108 42.510 0.061 0.000 2.102 16 c HN 0.640 nan 8.230 nan 0.000 0.479 17 L N 2.215 123.598 121.223 0.267 0.000 2.322 17 L HA 0.787 5.126 4.340 -0.001 0.000 0.279 17 L C 0.495 177.315 176.870 -0.084 0.000 1.036 17 L CA 0.001 54.928 54.840 0.145 0.000 0.807 17 L CB 1.431 43.502 42.059 0.020 0.000 1.226 17 L HN 0.919 nan 8.230 nan 0.000 0.433 18 G N 1.980 110.474 108.800 -0.510 0.000 2.737 18 G HA2 0.461 4.421 3.960 -0.001 0.000 0.290 18 G HA3 0.461 4.421 3.960 -0.001 0.000 0.290 18 G C -1.660 172.723 174.900 -0.862 0.000 1.482 18 G CA -0.303 44.006 45.100 -1.319 0.000 1.017 18 G HN 0.287 nan 8.290 nan 0.000 0.529 19 F N 3.074 122.443 119.950 -0.968 0.000 2.394 19 F HA 0.809 5.335 4.527 -0.001 0.000 0.340 19 F C -1.322 173.797 175.800 -1.136 0.000 1.105 19 F CA -1.980 55.559 58.000 -0.769 0.000 1.124 19 F CB 0.889 39.569 39.000 -0.533 0.000 1.145 19 F HN 0.272 nan 8.300 nan 0.000 0.505 20 F N 4.005 122.941 119.950 -1.690 0.000 2.507 20 F HA 0.236 4.762 4.527 -0.001 0.000 0.328 20 F C 1.036 175.787 175.800 -1.748 0.000 1.136 20 F CA -0.560 56.486 58.000 -1.590 0.000 0.930 20 F CB 1.919 39.954 39.000 -1.609 0.000 1.166 20 F HN 0.522 nan 8.300 nan 0.000 0.436 21 S N 1.663 116.718 115.700 -1.075 0.000 2.489 21 S HA -0.053 4.416 4.470 -0.001 0.000 0.228 21 S C 0.825 175.263 174.600 -0.271 0.000 0.995 21 S CA -0.297 57.559 58.200 -0.573 0.000 0.934 21 S CB -0.442 62.607 63.200 -0.251 0.000 0.771 21 S HN 0.663 nan 8.310 nan 0.000 0.522 22 R N 1.843 122.194 120.500 -0.249 0.000 2.522 22 R HA 0.201 4.541 4.340 -0.001 0.000 0.284 22 R C -1.020 175.310 176.300 0.051 0.000 1.032 22 R CA 0.003 56.059 56.100 -0.074 0.000 1.049 22 R CB -0.121 30.140 30.300 -0.065 0.000 0.956 22 R HN 0.301 nan 8.270 nan 0.000 0.422 23 E N 3.945 124.189 120.200 0.073 0.000 2.152 23 E HA 0.244 4.593 4.350 -0.001 0.000 0.285 23 E C -0.498 176.192 176.600 0.150 0.000 1.043 23 E CA -0.280 56.199 56.400 0.132 0.000 0.839 23 E CB 0.979 30.728 29.700 0.081 0.000 1.069 23 E HN 0.421 nan 8.360 nan 0.000 0.399 24 L N 1.468 122.822 121.223 0.218 0.000 2.350 24 L HA 0.386 4.726 4.340 -0.001 0.000 0.260 24 L C 0.310 177.347 176.870 0.278 0.000 1.015 24 L CA -1.103 53.812 54.840 0.125 0.000 0.821 24 L CB 2.097 44.093 42.059 -0.104 0.000 1.370 24 L HN 0.526 nan 8.230 nan 0.000 0.416 25 S N -1.008 114.799 115.700 0.178 0.000 2.596 25 S HA -0.005 4.465 4.470 -0.001 0.000 0.260 25 S C 0.549 175.133 174.600 -0.027 0.000 1.336 25 S CA -0.248 58.098 58.200 0.243 0.000 0.993 25 S CB 0.596 63.870 63.200 0.125 0.000 0.923 25 S HN 0.762 nan 8.310 nan 0.000 0.567 26 W N 1.471 122.438 121.300 -0.554 0.000 2.335 26 W HA -0.184 4.475 4.660 -0.001 0.000 0.311 26 W C 2.750 178.923 176.519 -0.575 0.000 1.213 26 W CA 2.680 59.339 57.345 -1.143 0.000 1.274 26 W CB -0.777 27.893 29.460 -1.317 0.000 1.148 26 W HN 0.931 nan 8.180 nan 0.000 0.498 27 S N 0.452 116.145 115.700 -0.013 0.000 2.359 27 S HA -0.252 4.217 4.470 -0.001 0.000 0.224 27 S C 1.847 176.307 174.600 -0.233 0.000 1.035 27 S CA 1.507 59.688 58.200 -0.032 0.000 1.018 27 S CB -0.844 62.404 63.200 0.080 0.000 0.876 27 S HN 0.420 nan 8.310 nan 0.000 0.448 28 R N 1.370 121.749 120.500 -0.202 0.000 2.115 28 R HA 0.147 4.487 4.340 -0.001 0.000 0.230 28 R C 2.708 178.787 176.300 -0.369 0.000 1.111 28 R CA 1.085 57.062 56.100 -0.206 0.000 0.976 28 R CB -0.649 29.577 30.300 -0.123 0.000 0.870 28 R HN 0.603 nan 8.270 nan 0.000 0.445 29 A N 1.035 123.484 122.820 -0.618 0.000 1.897 29 A HA -0.187 4.133 4.320 -0.001 0.000 0.215 29 A C 2.028 179.167 177.584 -0.741 0.000 1.181 29 A CA 1.445 52.842 52.037 -1.067 0.000 0.620 29 A CB -0.286 17.994 19.000 -1.200 0.000 0.821 29 A HN 0.236 nan 8.150 nan 0.000 0.443 30 E N 0.572 120.295 120.200 -0.795 0.000 2.077 30 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 30 E C 2.089 178.509 176.600 -0.301 0.000 0.989 30 E CA 1.886 57.901 56.400 -0.641 0.000 0.800 30 E CB -0.383 28.708 29.700 -1.015 0.000 0.746 30 E HN 0.462 nan 8.360 nan 0.000 0.452 31 S N -0.314 115.233 115.700 -0.255 0.000 2.368 31 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 31 S C 1.616 176.153 174.600 -0.104 0.000 1.030 31 S CA 1.009 59.124 58.200 -0.141 0.000 0.999 31 S CB -0.586 62.547 63.200 -0.112 0.000 0.844 31 S HN 0.457 nan 8.310 nan 0.000 0.459 32 F N 1.861 121.653 119.950 -0.263 0.000 2.126 32 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 32 F C 2.378 178.146 175.800 -0.052 0.000 1.096 32 F CA 1.201 59.077 58.000 -0.207 0.000 1.255 32 F CB -0.553 38.274 39.000 -0.288 0.000 0.997 32 F HN 0.201 nan 8.300 nan 0.000 0.479 33 c N 0.759 119.469 118.600 0.183 0.000 2.446 33 c HA -0.120 4.450 4.570 -0.001 0.000 0.277 33 c C 2.710 176.890 174.090 0.150 0.000 1.275 33 c CA 0.984 57.491 56.329 0.296 0.000 1.727 33 c CB -1.309 41.328 42.510 0.213 0.000 2.010 33 c HN 0.430 nan 8.230 nan 0.000 0.486 34 R N 0.493 120.965 120.500 -0.047 0.000 2.152 34 R HA -0.065 4.275 4.340 -0.001 0.000 0.232 34 R C 2.195 178.422 176.300 -0.123 0.000 1.117 34 R CA 0.826 56.846 56.100 -0.132 0.000 0.981 34 R CB -0.288 29.925 30.300 -0.144 0.000 0.870 34 R HN 0.589 nan 8.270 nan 0.000 0.451 35 R N -0.587 119.794 120.500 -0.199 0.000 2.328 35 R HA -0.124 4.216 4.340 -0.001 0.000 0.207 35 R C 0.985 177.055 176.300 -0.384 0.000 1.056 35 R CA 0.838 56.742 56.100 -0.327 0.000 1.016 35 R CB -0.017 29.995 30.300 -0.479 0.000 0.872 35 R HN 0.340 nan 8.270 nan 0.000 0.471 36 W N 0.494 121.669 121.300 -0.208 0.000 2.905 36 W HA 0.160 4.819 4.660 -0.001 0.000 0.251 36 W C 1.007 177.435 176.519 -0.152 0.000 1.305 36 W CA 0.907 58.156 57.345 -0.160 0.000 1.465 36 W CB 0.428 29.832 29.460 -0.094 0.000 1.122 36 W HN 0.166 nan 8.180 nan 0.000 0.659 37 G N -1.159 107.649 108.800 0.012 0.000 2.355 37 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.619 37 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.619 37 G C -2.983 171.888 174.900 -0.048 0.000 1.337 37 G CA -1.669 43.414 45.100 -0.028 0.000 0.993 37 G HN -0.368 nan 8.290 nan 0.000 0.599 38 P HA 0.371 nan 4.420 nan 0.000 0.262 38 P C 1.094 178.375 177.300 -0.031 0.000 1.182 38 P CA 2.233 65.311 63.100 -0.037 0.000 0.761 38 P CB 0.750 32.442 31.700 -0.013 0.000 0.795 39 G N 1.461 110.245 108.800 -0.027 0.000 2.176 39 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.253 39 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.253 39 G C 0.357 175.259 174.900 0.003 0.000 0.979 39 G CA 0.138 45.265 45.100 0.045 0.000 0.641 39 G HN 0.753 nan 8.290 nan 0.000 0.530 40 S N 0.538 116.132 115.700 -0.177 0.000 2.462 40 S HA 0.767 5.236 4.470 -0.001 0.000 0.294 40 S C -0.138 174.237 174.600 -0.375 0.000 1.144 40 S CA -0.468 57.669 58.200 -0.105 0.000 1.088 40 S CB 0.666 63.886 63.200 0.034 0.000 1.009 40 S HN 0.427 nan 8.310 nan 0.000 0.484 41 H N 2.008 121.147 119.070 0.114 0.000 2.933 41 H HA 0.339 4.895 4.556 -0.001 0.000 0.310 41 H C -0.748 174.636 175.328 0.093 0.000 1.351 41 H CA -0.753 55.339 56.048 0.074 0.000 1.137 41 H CB 0.661 30.465 29.762 0.070 0.000 1.853 41 H HN 0.437 nan 8.280 nan 0.000 0.539 42 L N 1.301 122.626 121.223 0.169 0.000 2.485 42 L HA 0.182 4.521 4.340 -0.001 0.000 0.275 42 L C 0.852 177.845 176.870 0.204 0.000 1.207 42 L CA -0.338 54.584 54.840 0.137 0.000 0.855 42 L CB 0.389 42.417 42.059 -0.051 0.000 1.114 42 L HN 0.639 nan 8.230 nan 0.000 0.485 43 A N 3.327 126.264 122.820 0.195 0.000 2.546 43 A HA 0.440 4.760 4.320 -0.001 0.000 0.243 43 A C 0.279 177.893 177.584 0.051 0.000 1.063 43 A CA 0.105 52.214 52.037 0.120 0.000 0.757 43 A CB 0.094 19.154 19.000 0.099 0.000 0.991 43 A HN 0.797 nan 8.150 nan 0.000 0.503 44 A N 2.153 124.873 122.820 -0.167 0.000 2.303 44 A HA 0.621 4.941 4.320 -0.001 0.000 0.317 44 A C -0.348 176.789 177.584 -0.744 0.000 1.149 44 A CA -0.460 51.107 52.037 -0.783 0.000 0.822 44 A CB 0.894 19.397 19.000 -0.828 0.000 1.131 44 A HN 1.186 nan 8.150 nan 0.000 0.493 45 V N 3.131 122.407 119.914 -1.062 0.000 2.326 45 V HA 0.296 4.416 4.120 -0.001 0.000 0.281 45 V C 0.819 176.846 176.094 -0.112 0.000 1.015 45 V CA -0.353 61.796 62.300 -0.251 0.000 0.823 45 V CB 0.701 32.700 31.823 0.293 0.000 1.009 45 V HN 1.023 nan 8.190 nan 0.000 0.436 46 R N 2.221 122.624 120.500 -0.161 0.000 2.300 46 R HA 0.229 4.568 4.340 -0.001 0.000 0.199 46 R C 0.580 176.846 176.300 -0.057 0.000 0.920 46 R CA 0.562 56.632 56.100 -0.051 0.000 1.046 46 R CB 0.506 30.743 30.300 -0.105 0.000 0.984 46 R HN 0.787 nan 8.270 nan 0.000 0.493 47 S N -2.733 112.725 115.700 -0.402 0.000 2.611 47 S HA 0.446 4.915 4.470 -0.001 0.000 0.268 47 S C 0.301 174.109 174.600 -1.321 0.000 1.156 47 S CA -0.475 57.261 58.200 -0.774 0.000 0.817 47 S CB 1.292 64.301 63.200 -0.318 0.000 1.122 47 S HN -0.054 nan 8.310 nan 0.000 0.466 48 A N 0.919 123.057 122.820 -1.137 0.000 1.930 48 A HA 0.342 4.662 4.320 -0.001 0.000 0.217 48 A C 2.288 179.695 177.584 -0.294 0.000 1.175 48 A CA 1.955 53.623 52.037 -0.616 0.000 0.627 48 A CB -1.567 17.337 19.000 -0.159 0.000 0.815 48 A HN 1.626 nan 8.150 nan 0.000 0.443 49 A N -0.162 122.513 122.820 -0.241 0.000 1.902 49 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 49 A C 1.938 179.447 177.584 -0.125 0.000 1.181 49 A CA 1.664 53.620 52.037 -0.135 0.000 0.623 49 A CB -0.510 18.427 19.000 -0.105 0.000 0.818 49 A HN 0.623 nan 8.150 nan 0.000 0.443 50 E N -0.925 119.172 120.200 -0.171 0.000 2.106 50 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 50 E C 1.903 178.462 176.600 -0.068 0.000 0.984 50 E CA 1.091 57.421 56.400 -0.117 0.000 0.806 50 E CB -0.197 29.421 29.700 -0.137 0.000 0.750 50 E HN 0.483 nan 8.360 nan 0.000 0.458 51 L N 1.320 122.495 121.223 -0.080 0.000 2.093 51 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 51 L C 2.028 178.928 176.870 0.051 0.000 1.085 51 L CA 1.601 56.477 54.840 0.060 0.000 0.755 51 L CB -0.168 41.989 42.059 0.164 0.000 0.904 51 L HN -0.072 nan 8.230 nan 0.000 0.435 52 R N -0.928 119.574 120.500 0.003 0.000 2.096 52 R HA -0.104 4.235 4.340 -0.001 0.000 0.235 52 R C 2.234 178.534 176.300 0.001 0.000 1.127 52 R CA 1.548 57.655 56.100 0.012 0.000 0.968 52 R CB -0.472 29.824 30.300 -0.007 0.000 0.861 52 R HN 0.378 nan 8.270 nan 0.000 0.440 53 L N 0.478 121.691 121.223 -0.017 0.000 2.093 53 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 53 L C 2.379 179.231 176.870 -0.031 0.000 1.085 53 L CA 1.108 55.933 54.840 -0.025 0.000 0.755 53 L CB -0.386 41.655 42.059 -0.031 0.000 0.904 53 L HN 0.208 nan 8.230 nan 0.000 0.435 54 L N -0.412 120.801 121.223 -0.016 0.000 2.056 54 L HA -0.190 4.149 4.340 -0.001 0.000 0.207 54 L C 2.881 179.717 176.870 -0.058 0.000 1.078 54 L CA 1.162 55.983 54.840 -0.031 0.000 0.749 54 L CB -0.590 41.484 42.059 0.025 0.000 0.901 54 L HN 0.244 nan 8.230 nan 0.000 0.433 55 A N -0.070 122.764 122.820 0.023 0.000 1.908 55 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 55 A C 2.098 179.687 177.584 0.008 0.000 1.181 55 A CA 1.784 53.869 52.037 0.079 0.000 0.627 55 A CB -0.439 18.641 19.000 0.132 0.000 0.818 55 A HN 0.485 nan 8.150 nan 0.000 0.445 56 E N -0.732 119.455 120.200 -0.020 0.000 2.051 56 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 56 E C 1.975 178.515 176.600 -0.099 0.000 0.991 56 E CA 1.256 57.632 56.400 -0.041 0.000 0.799 56 E CB -0.302 29.377 29.700 -0.035 0.000 0.748 56 E HN 0.527 nan 8.360 nan 0.000 0.449 57 L N 0.992 122.133 121.223 -0.137 0.000 2.017 57 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 57 L C 2.032 178.694 176.870 -0.348 0.000 1.073 57 L CA 1.618 56.337 54.840 -0.200 0.000 0.745 57 L CB -0.233 41.715 42.059 -0.185 0.000 0.894 57 L HN 0.097 nan 8.230 nan 0.000 0.432 58 L N -0.720 120.214 121.223 -0.481 0.000 2.109 58 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 58 L C 2.381 178.871 176.870 -0.635 0.000 1.086 58 L CA 1.497 55.807 54.840 -0.882 0.000 0.760 58 L CB -0.721 40.516 42.059 -1.370 0.000 0.910 58 L HN 0.464 nan 8.230 nan 0.000 0.437 59 N N -0.010 118.553 118.700 -0.230 0.000 2.300 59 N HA -0.038 4.701 4.740 -0.001 0.000 0.179 59 N C 0.892 176.370 175.510 -0.053 0.000 1.016 59 N CA 0.553 53.626 53.050 0.038 0.000 0.876 59 N CB 0.328 38.902 38.487 0.145 0.000 0.979 59 N HN 0.258 nan 8.380 nan 0.000 0.432 63 G N 0.200 108.982 108.800 -0.031 0.000 2.503 63 G HA2 0.495 4.454 3.960 -0.001 0.000 0.305 63 G HA3 0.495 4.454 3.960 -0.001 0.000 0.305 63 G C -1.249 173.629 174.900 -0.038 0.000 1.575 63 G CA 0.088 45.169 45.100 -0.033 0.000 0.890 63 G HN 0.539 nan 8.290 nan 0.000 0.612 64 G N -1.533 107.248 108.800 -0.031 0.000 2.704 64 G HA2 0.835 4.795 3.960 -0.001 0.000 0.293 64 G HA3 0.835 4.795 3.960 -0.001 0.000 0.293 64 G C -0.247 174.638 174.900 -0.026 0.000 1.421 64 G CA 0.924 46.005 45.100 -0.032 0.000 0.870 64 G HN 1.101 nan 8.290 nan 0.000 0.492 65 D N -1.668 118.717 120.400 -0.026 0.000 2.954 65 D HA 0.527 5.166 4.640 -0.001 0.000 0.266 65 D C 1.350 177.644 176.300 -0.010 0.000 1.277 65 D CA 1.314 55.304 54.000 -0.016 0.000 1.130 65 D CB 0.118 40.908 40.800 -0.017 0.000 1.440 65 D HN 1.167 nan 8.370 nan 0.000 0.427 66 G N -1.220 107.572 108.800 -0.014 0.000 2.789 66 G HA2 0.488 4.448 3.960 -0.001 0.000 0.164 66 G HA3 0.488 4.448 3.960 -0.001 0.000 0.164 66 G C 0.744 175.637 174.900 -0.012 0.000 1.279 66 G CA 1.373 46.469 45.100 -0.007 0.000 0.741 66 G HN 1.339 nan 8.290 nan 0.000 0.685 67 S N 0.177 115.866 115.700 -0.018 0.000 2.407 67 S HA 0.665 5.135 4.470 -0.001 0.000 0.166 67 S C -0.013 174.560 174.600 -0.044 0.000 1.445 67 S CA 0.257 58.444 58.200 -0.022 0.000 1.260 67 S CB 0.375 63.569 63.200 -0.010 0.000 1.401 67 S HN 1.250 nan 8.310 nan 0.000 0.379 68 G N 1.118 109.887 108.800 -0.051 0.000 2.732 68 G HA2 0.628 4.588 3.960 -0.001 0.000 0.295 68 G HA3 0.628 4.588 3.960 -0.001 0.000 0.295 68 G C -0.702 174.168 174.900 -0.050 0.000 1.456 68 G CA -0.332 44.727 45.100 -0.068 0.000 1.050 68 G HN 0.171 nan 8.290 nan 0.000 0.525 69 E N 0.675 120.860 120.200 -0.026 0.000 2.664 69 E HA 0.675 5.024 4.350 -0.001 0.000 0.245 69 E C 0.734 177.299 176.600 -0.059 0.000 1.016 69 E CA -0.660 55.722 56.400 -0.030 0.000 0.963 69 E CB 0.983 30.678 29.700 -0.008 0.000 1.360 69 E HN 0.569 nan 8.360 nan 0.000 0.472 70 G N -0.666 108.071 108.800 -0.105 0.000 2.535 70 G HA2 0.520 4.479 3.960 -0.001 0.000 0.303 70 G HA3 0.520 4.479 3.960 -0.001 0.000 0.303 70 G C -0.676 174.038 174.900 -0.310 0.000 1.237 70 G CA -0.150 44.788 45.100 -0.270 0.000 0.986 70 G HN 0.425 nan 8.290 nan 0.000 0.494 71 A N -0.514 121.917 122.820 -0.648 0.000 2.388 71 A HA 0.494 4.814 4.320 -0.001 0.000 0.257 71 A C 0.291 177.870 177.584 -0.008 0.000 1.095 71 A CA -0.352 51.419 52.037 -0.443 0.000 0.791 71 A CB 0.498 19.003 19.000 -0.825 0.000 1.029 71 A HN 0.497 nan 8.150 nan 0.000 0.489 72 D N 0.809 121.267 120.400 0.097 0.000 2.398 72 D HA 0.322 4.962 4.640 -0.001 0.000 0.210 72 D C 0.741 177.104 176.300 0.105 0.000 1.094 72 D CA 1.261 55.319 54.000 0.097 0.000 0.839 72 D CB 0.831 41.673 40.800 0.070 0.000 0.963 72 D HN 0.738 nan 8.370 nan 0.000 0.506 73 G N 0.294 109.186 108.800 0.154 0.000 2.570 73 G HA2 0.292 4.251 3.960 -0.001 0.000 0.310 73 G HA3 0.292 4.251 3.960 -0.001 0.000 0.310 73 G C -0.966 174.042 174.900 0.180 0.000 1.266 73 G CA -0.967 44.201 45.100 0.112 0.000 0.825 73 G HN 0.080 nan 8.290 nan 0.000 0.483 74 R N -0.912 119.636 120.500 0.079 0.000 2.734 74 R HA 0.501 4.840 4.340 -0.001 0.000 0.266 74 R C -1.080 175.262 176.300 0.069 0.000 1.044 74 R CA -0.188 55.960 56.100 0.081 0.000 1.128 74 R CB 0.861 31.130 30.300 -0.052 0.000 1.010 74 R HN 0.234 nan 8.270 nan 0.000 0.461 75 V N 2.833 122.829 119.914 0.138 0.000 2.483 75 V HA 0.200 4.319 4.120 -0.001 0.000 0.297 75 V C -0.500 175.747 176.094 0.255 0.000 1.027 75 V CA -0.908 61.492 62.300 0.167 0.000 0.855 75 V CB 1.196 33.107 31.823 0.147 0.000 0.995 75 V HN 0.739 nan 8.190 nan 0.000 0.424 76 W N 5.460 126.926 121.300 0.276 0.000 2.223 76 W HA 0.456 5.117 4.660 0.000 0.000 0.334 76 W C 0.434 177.092 176.519 0.233 0.000 1.334 76 W CA -0.261 57.245 57.345 0.268 0.000 1.246 76 W CB 0.525 30.111 29.460 0.210 0.000 1.184 76 W HN 0.571 nan 8.180 nan 0.000 0.563 77 I N -0.414 120.484 120.570 0.546 0.000 3.206 77 I HA 0.705 4.875 4.170 -0.001 0.000 0.313 77 I C 1.072 177.457 176.117 0.446 0.000 1.103 77 I CA -1.229 60.292 61.300 0.368 0.000 0.985 77 I CB 1.401 39.536 38.000 0.224 0.000 1.240 77 I HN 0.511 nan 8.210 nan 0.000 0.464 78 G N 1.529 110.607 108.800 0.465 0.000 2.882 78 G HA2 0.131 4.090 3.960 -0.001 0.000 0.206 78 G HA3 0.131 4.090 3.960 -0.001 0.000 0.206 78 G C 0.108 175.353 174.900 0.575 0.000 1.155 78 G CA 0.119 45.554 45.100 0.558 0.000 0.800 78 G HN 0.389 nan 8.290 nan 0.000 0.524 79 L N 1.606 122.955 121.223 0.210 0.000 2.276 79 L HA 0.584 4.924 4.340 -0.001 0.000 0.286 79 L C 0.033 176.986 176.870 0.137 0.000 1.061 79 L CA -0.935 53.777 54.840 -0.213 0.000 0.807 79 L CB 0.726 42.201 42.059 -0.973 0.000 1.177 79 L HN 0.518 nan 8.230 nan 0.000 0.429 80 H N 2.422 121.426 119.070 -0.110 0.000 2.981 80 H HA 0.565 5.120 4.556 -0.001 0.000 0.327 80 H C -1.230 173.700 175.328 -0.664 0.000 1.342 80 H CA -1.287 54.477 56.048 -0.473 0.000 1.123 80 H CB 1.119 30.174 29.762 -1.177 0.000 1.851 80 H HN 0.517 nan 8.280 nan 0.000 0.531 81 R N 2.097 121.827 120.500 -1.284 0.000 2.352 81 R HA 0.331 4.671 4.340 -0.001 0.000 0.304 81 R C -2.947 172.813 176.300 -0.901 0.000 1.104 81 R CA -1.933 53.424 56.100 -1.238 0.000 0.991 81 R CB 0.970 30.254 30.300 -1.693 0.000 1.140 81 R HN 0.454 nan 8.270 nan 0.000 0.540 82 P HA -0.058 nan 4.420 nan 0.000 0.266 82 P C -0.777 176.302 177.300 -0.369 0.000 1.193 82 P CA 0.117 62.888 63.100 -0.547 0.000 0.770 82 P CB 0.718 32.160 31.700 -0.429 0.000 0.836 83 A N 2.865 125.527 122.820 -0.263 0.000 2.546 83 A HA 0.405 4.725 4.320 -0.001 0.000 0.243 83 A C 1.579 179.066 177.584 -0.160 0.000 1.063 83 A CA 0.928 52.850 52.037 -0.192 0.000 0.757 83 A CB -1.361 17.560 19.000 -0.133 0.000 0.991 83 A HN 0.866 nan 8.150 nan 0.000 0.503 84 G N 1.686 110.400 108.800 -0.144 0.000 2.254 84 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.225 84 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.225 84 G C 0.536 175.363 174.900 -0.121 0.000 1.003 84 G CA 0.313 45.346 45.100 -0.112 0.000 0.622 84 G HN 1.222 nan 8.290 nan 0.000 0.507 85 S N -0.037 115.563 115.700 -0.167 0.000 2.585 85 S HA 0.588 5.058 4.470 -0.001 0.000 0.277 85 S C 1.212 175.713 174.600 -0.165 0.000 1.241 85 S CA -0.449 57.653 58.200 -0.162 0.000 1.041 85 S CB 1.742 64.818 63.200 -0.207 0.000 0.987 85 S HN 0.412 nan 8.310 nan 0.000 0.512 86 R N 0.718 121.153 120.500 -0.108 0.000 2.189 86 R HA 0.181 4.521 4.340 -0.001 0.000 0.203 86 R C 0.165 176.439 176.300 -0.043 0.000 1.012 86 R CA 0.371 56.426 56.100 -0.075 0.000 1.015 86 R CB 0.205 30.482 30.300 -0.038 0.000 0.938 86 R HN 0.401 nan 8.270 nan 0.000 0.472 87 S N -0.449 115.227 115.700 -0.041 0.000 2.681 87 S HA 0.323 4.793 4.470 -0.001 0.000 0.299 87 S C -0.994 173.608 174.600 0.004 0.000 1.113 87 S CA -0.772 57.465 58.200 0.062 0.000 1.013 87 S CB 1.117 64.357 63.200 0.067 0.000 1.076 87 S HN 0.081 nan 8.310 nan 0.000 0.534 88 W N 2.357 123.617 121.300 -0.067 0.000 2.375 88 W HA 0.623 5.283 4.660 -0.001 0.000 0.336 88 W C 0.733 177.172 176.519 -0.133 0.000 1.160 88 W CA -0.690 56.596 57.345 -0.097 0.000 1.266 88 W CB 0.538 30.005 29.460 0.012 0.000 1.195 88 W HN 0.600 nan 8.180 nan 0.000 0.599 89 R N 0.700 121.210 120.500 0.017 0.000 2.774 89 R HA 0.603 4.942 4.340 -0.001 0.000 0.272 89 R C -1.523 174.795 176.300 0.030 0.000 1.000 89 R CA -0.994 55.108 56.100 0.004 0.000 0.906 89 R CB 1.029 31.354 30.300 0.041 0.000 1.227 89 R HN 0.528 nan 8.270 nan 0.000 0.468 90 W N 1.310 122.723 121.300 0.189 0.000 2.261 90 W HA 0.184 4.844 4.660 -0.001 0.000 0.323 90 W C 1.479 178.070 176.519 0.119 0.000 1.243 90 W CA -0.233 57.205 57.345 0.155 0.000 1.210 90 W CB 1.740 31.257 29.460 0.095 0.000 1.149 90 W HN 0.854 nan 8.180 nan 0.000 0.562 91 S N -0.196 115.731 115.700 0.380 0.000 2.507 91 S HA -0.218 4.252 4.470 -0.001 0.000 0.235 91 S C 1.060 175.498 174.600 -0.271 0.000 0.988 91 S CA 1.332 59.628 58.200 0.161 0.000 0.944 91 S CB -0.251 63.071 63.200 0.203 0.000 0.762 91 S HN 0.641 nan 8.310 nan 0.000 0.526 92 D N 0.254 120.500 120.400 -0.258 0.000 2.328 92 D HA 0.230 4.869 4.640 -0.001 0.000 0.221 92 D C 1.373 177.568 176.300 -0.176 0.000 1.072 92 D CA 0.505 54.166 54.000 -0.565 0.000 0.850 92 D CB -0.473 40.202 40.800 -0.209 0.000 0.922 92 D HN 0.520 nan 8.370 nan 0.000 0.516 93 G N 0.518 109.304 108.800 -0.023 0.000 2.179 93 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.260 93 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.260 93 G C 0.524 175.484 174.900 0.099 0.000 0.977 93 G CA 0.596 45.729 45.100 0.055 0.000 0.641 93 G HN 0.759 nan 8.290 nan 0.000 0.533 94 T N -0.618 114.006 114.554 0.116 0.000 2.913 94 T HA 0.736 5.085 4.350 -0.001 0.000 0.297 94 T C 0.647 175.496 174.700 0.247 0.000 1.029 94 T CA 0.455 62.628 62.100 0.121 0.000 1.104 94 T CB 2.047 70.920 68.868 0.009 0.000 0.964 94 T HN 1.688 nan 8.240 nan 0.000 0.532 95 A N 3.842 126.786 122.820 0.206 0.000 2.351 95 A HA 0.610 4.929 4.320 -0.001 0.000 0.257 95 A C -1.752 176.036 177.584 0.341 0.000 1.087 95 A CA -1.667 50.513 52.037 0.239 0.000 0.798 95 A CB -0.577 18.520 19.000 0.161 0.000 1.033 95 A HN 0.844 nan 8.150 nan 0.000 0.488 96 P HA 0.244 nan 4.420 nan 0.000 0.268 96 P C -0.292 177.211 177.300 0.337 0.000 1.205 96 P CA 0.174 63.529 63.100 0.426 0.000 0.771 96 P CB 1.245 33.120 31.700 0.292 0.000 0.858 97 R N 1.891 122.628 120.500 0.395 0.000 2.771 97 R HA 0.307 4.647 4.340 -0.001 0.000 0.177 97 R C -0.984 175.543 176.300 0.379 0.000 0.937 97 R CA 0.066 56.351 56.100 0.307 0.000 1.536 97 R CB 0.121 30.568 30.300 0.246 0.000 1.696 97 R HN 0.416 nan 8.270 nan 0.000 0.550 98 F N 0.736 120.872 119.950 0.311 0.000 2.578 98 F HA 0.809 5.335 4.527 -0.001 0.000 0.311 98 F C -1.824 174.253 175.800 0.461 0.000 1.094 98 F CA -0.532 57.646 58.000 0.296 0.000 0.923 98 F CB 2.213 41.352 39.000 0.231 0.000 1.230 98 F HN 0.071 nan 8.300 nan 0.000 0.450 99 A N 3.024 125.438 122.820 -0.676 0.000 2.488 99 A HA 0.613 4.933 4.320 -0.001 0.000 0.298 99 A C -1.332 175.584 177.584 -1.113 0.000 1.044 99 A CA -0.462 51.304 52.037 -0.451 0.000 0.693 99 A CB 1.609 20.661 19.000 0.086 0.000 1.272 99 A HN 0.749 nan 8.150 nan 0.000 0.402 100 S N 1.767 116.457 115.700 -1.682 0.000 2.128 100 S HA 0.397 4.867 4.470 -0.001 0.000 0.157 100 S C -1.257 172.486 174.600 -1.429 0.000 1.650 100 S CA -0.301 57.154 58.200 -1.241 0.000 1.269 100 S CB -0.417 62.318 63.200 -0.775 0.000 1.227 100 S HN 0.528 nan 8.310 nan 0.000 0.405 101 W N 3.289 123.965 121.300 -1.040 0.000 2.216 101 W HA 0.262 4.922 4.660 -0.001 0.000 0.326 101 W C 1.118 177.407 176.519 -0.383 0.000 1.319 101 W CA -0.302 56.603 57.345 -0.735 0.000 1.213 101 W CB 0.239 29.442 29.460 -0.428 0.000 1.171 101 W HN 0.484 nan 8.180 nan 0.000 0.557 102 H N 4.341 123.369 119.070 -0.070 0.000 3.070 102 H HA 0.040 4.595 4.556 -0.001 0.000 0.313 102 H C 0.339 175.665 175.328 -0.003 0.000 0.997 102 H CA 0.251 56.277 56.048 -0.037 0.000 1.438 102 H CB 0.678 30.446 29.762 0.011 0.000 1.455 102 H HN 0.371 nan 8.280 nan 0.000 0.575 103 R N 4.326 124.582 120.500 -0.405 0.000 4.154 103 R HA 0.046 4.385 4.340 -0.001 0.000 0.186 103 R C -0.130 175.983 176.300 -0.312 0.000 1.750 103 R CA 0.071 55.992 56.100 -0.298 0.000 1.431 103 R CB -0.283 29.881 30.300 -0.226 0.000 1.383 103 R HN 0.578 nan 8.270 nan 0.000 0.788 104 T N -4.207 110.222 114.554 -0.208 0.000 2.894 104 T HA 0.438 4.788 4.350 -0.001 0.000 0.309 104 T C 0.877 175.553 174.700 -0.040 0.000 1.208 104 T CA -0.553 61.485 62.100 -0.102 0.000 1.016 104 T CB 1.948 70.801 68.868 -0.025 0.000 1.192 104 T HN 0.100 nan 8.240 nan 0.000 0.491 105 A N 1.558 124.357 122.820 -0.034 0.000 1.902 105 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 105 A C 2.201 179.787 177.584 0.002 0.000 1.181 105 A CA 1.954 53.971 52.037 -0.033 0.000 0.623 105 A CB -0.844 18.138 19.000 -0.029 0.000 0.818 105 A HN 0.962 nan 8.150 nan 0.000 0.443 106 K N -0.243 120.179 120.400 0.036 0.000 2.063 106 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 106 K C 1.941 178.603 176.600 0.103 0.000 1.048 106 K CA 1.251 57.576 56.287 0.064 0.000 0.928 106 K CB -0.313 32.229 32.500 0.070 0.000 0.713 106 K HN 0.373 nan 8.250 nan 0.000 0.442 107 A N 1.041 123.949 122.820 0.146 0.000 2.172 107 A HA -0.068 4.252 4.320 -0.001 0.000 0.216 107 A C 1.497 179.216 177.584 0.225 0.000 1.154 107 A CA 0.808 52.979 52.037 0.222 0.000 0.701 107 A CB -0.205 19.003 19.000 0.347 0.000 0.789 107 A HN 0.314 nan 8.150 nan 0.000 0.465 108 R N -0.593 119.946 120.500 0.065 0.000 2.393 108 R HA 0.152 4.492 4.340 -0.001 0.000 0.244 108 R C 0.353 176.630 176.300 -0.038 0.000 0.920 108 R CA 0.135 56.154 56.100 -0.134 0.000 1.076 108 R CB 0.202 30.296 30.300 -0.342 0.000 1.119 108 R HN 0.722 nan 8.270 nan 0.000 0.524 109 R N -2.269 118.279 120.500 0.081 0.000 2.869 109 R HA 0.603 4.942 4.340 -0.001 0.000 0.263 109 R C 0.113 176.506 176.300 0.156 0.000 1.066 109 R CA -0.250 55.920 56.100 0.117 0.000 0.960 109 R CB 0.946 31.283 30.300 0.061 0.000 1.221 109 R HN -0.056 nan 8.270 nan 0.000 0.474 110 G N -1.307 107.578 108.800 0.141 0.000 2.159 110 G HA2 0.153 4.113 3.960 -0.001 0.000 0.227 110 G HA3 0.153 4.113 3.960 -0.001 0.000 0.227 110 G C 0.148 175.150 174.900 0.169 0.000 0.986 110 G CA -0.185 44.997 45.100 0.137 0.000 0.651 110 G HN 1.299 nan 8.290 nan 0.000 0.523 111 G N -1.637 107.288 108.800 0.208 0.000 2.328 111 G HA2 0.553 4.513 3.960 -0.001 0.000 0.295 111 G HA3 0.553 4.513 3.960 -0.001 0.000 0.295 111 G C -0.243 174.799 174.900 0.236 0.000 1.413 111 G CA -0.101 45.126 45.100 0.212 0.000 0.817 111 G HN 0.507 nan 8.290 nan 0.000 0.546 112 R N -1.268 119.264 120.500 0.053 0.000 2.509 112 R HA 0.375 4.715 4.340 -0.001 0.000 0.300 112 R C -0.396 175.685 176.300 -0.365 0.000 0.985 112 R CA -0.044 55.869 56.100 -0.311 0.000 1.092 112 R CB 0.555 30.586 30.300 -0.448 0.000 1.237 112 R HN 0.344 nan 8.270 nan 0.000 0.546 113 c N 0.742 119.409 118.600 0.112 0.000 2.563 113 c HA 0.762 5.331 4.570 -0.001 0.000 0.314 113 c C 0.175 174.621 174.090 0.594 0.000 1.199 113 c CA -0.938 55.411 56.329 0.034 0.000 1.564 113 c CB 1.644 43.851 42.510 -0.505 0.000 2.173 113 c HN 0.459 nan 8.230 nan 0.000 0.485 114 A N 1.862 124.985 122.820 0.505 0.000 2.305 114 A HA 0.908 5.227 4.320 -0.001 0.000 0.322 114 A C -0.360 177.516 177.584 0.487 0.000 1.187 114 A CA -0.222 52.008 52.037 0.323 0.000 0.825 114 A CB 0.747 19.531 19.000 -0.359 0.000 1.164 114 A HN 1.439 nan 8.150 nan 0.000 0.498 115 A N 2.248 125.284 122.820 0.361 0.000 2.393 115 A HA 0.655 4.974 4.320 -0.001 0.000 0.306 115 A C -0.535 177.202 177.584 0.255 0.000 1.050 115 A CA -0.531 51.682 52.037 0.292 0.000 0.724 115 A CB 0.734 19.726 19.000 -0.013 0.000 1.248 115 A HN 0.838 nan 8.150 nan 0.000 0.424 116 L N 2.083 123.483 121.223 0.295 0.000 2.453 116 L HA 0.221 4.561 4.340 -0.001 0.000 0.272 116 L C 0.706 177.744 176.870 0.281 0.000 1.182 116 L CA 0.151 55.210 54.840 0.366 0.000 0.858 116 L CB 0.455 42.776 42.059 0.437 0.000 1.120 116 L HN 0.746 nan 8.230 nan 0.000 0.474 117 R N 1.398 121.988 120.500 0.151 0.000 2.404 117 R HA 0.082 4.421 4.340 -0.001 0.000 0.291 117 R C 0.487 176.583 176.300 -0.340 0.000 1.025 117 R CA -0.588 55.484 56.100 -0.047 0.000 0.991 117 R CB 0.880 31.110 30.300 -0.116 0.000 1.053 117 R HN 0.629 nan 8.270 nan 0.000 0.479 118 D N 1.453 121.606 120.400 -0.412 0.000 2.323 118 D HA -0.098 4.542 4.640 -0.001 0.000 0.209 118 D C 0.603 176.596 176.300 -0.511 0.000 0.973 118 D CA 0.582 54.106 54.000 -0.794 0.000 0.874 118 D CB 0.159 40.726 40.800 -0.388 0.000 0.930 118 D HN 0.455 nan 8.370 nan 0.000 0.521 119 E N 0.520 120.529 120.200 -0.319 0.000 2.097 119 E HA -0.172 4.177 4.350 -0.001 0.000 0.196 119 E C 0.767 177.244 176.600 -0.206 0.000 1.000 119 E CA 1.410 57.675 56.400 -0.226 0.000 0.804 119 E CB -0.104 29.473 29.700 -0.205 0.000 0.740 119 E HN 0.381 nan 8.360 nan 0.000 0.454 120 E N -1.124 118.943 120.200 -0.222 0.000 2.609 120 E HA 0.481 4.831 4.350 -0.001 0.000 0.208 120 E C -0.583 175.909 176.600 -0.181 0.000 1.013 120 E CA 0.390 56.703 56.400 -0.145 0.000 1.093 120 E CB 0.909 30.572 29.700 -0.061 0.000 1.129 120 E HN 0.230 nan 8.360 nan 0.000 0.450 121 A N 0.754 123.368 122.820 -0.344 0.000 2.739 121 A HA -0.241 4.079 4.320 -0.001 0.000 0.296 121 A C 0.096 177.557 177.584 -0.204 0.000 1.488 121 A CA 0.615 52.436 52.037 -0.361 0.000 0.746 121 A CB -2.524 16.420 19.000 -0.093 0.000 1.047 121 A HN 0.481 nan 8.150 nan 0.000 0.477 122 F N -2.850 117.100 119.950 -0.001 0.000 3.071 122 F HA -0.251 4.276 4.527 0.000 0.000 0.295 122 F C 1.391 177.231 175.800 0.068 0.000 0.919 122 F CA 1.887 59.906 58.000 0.031 0.000 1.050 122 F CB -2.569 36.430 39.000 -0.001 0.000 1.040 122 F HN 1.045 nan 8.300 nan 0.000 0.692 123 T N -4.125 110.502 114.554 0.121 0.000 3.054 123 T HA 0.470 4.819 4.350 -0.001 0.000 0.255 123 T C 0.559 175.309 174.700 0.083 0.000 1.035 123 T CA 0.501 62.672 62.100 0.118 0.000 0.941 123 T CB 0.686 69.592 68.868 0.064 0.000 1.026 123 T HN 0.717 nan 8.240 nan 0.000 0.533 124 S N 0.092 115.836 115.700 0.073 0.000 2.579 124 S HA 0.755 5.224 4.470 -0.001 0.000 0.272 124 S C -1.685 172.975 174.600 0.100 0.000 1.141 124 S CA -1.279 56.899 58.200 -0.036 0.000 0.843 124 S CB 1.205 64.394 63.200 -0.017 0.000 1.122 124 S HN 0.651 nan 8.310 nan 0.000 0.468 125 W N 0.573 121.844 121.300 -0.047 0.000 2.929 125 W HA 0.964 5.624 4.660 -0.001 0.000 0.345 125 W C -0.710 175.763 176.519 -0.077 0.000 1.151 125 W CA -0.845 56.438 57.345 -0.104 0.000 1.111 125 W CB 0.961 30.290 29.460 -0.218 0.000 1.449 125 W HN 1.037 nan 8.180 nan 0.000 0.572 126 A N 0.830 123.845 122.820 0.325 0.000 2.566 126 A HA 0.874 5.194 4.320 -0.001 0.000 0.292 126 A C -1.135 176.699 177.584 0.417 0.000 1.112 126 A CA -0.825 51.442 52.037 0.382 0.000 0.707 126 A CB 0.910 20.061 19.000 0.251 0.000 1.302 126 A HN 1.523 nan 8.150 nan 0.000 0.409 127 A N 1.249 124.393 122.820 0.540 0.000 2.409 127 A HA 0.681 5.000 4.320 -0.001 0.000 0.262 127 A C 0.118 177.948 177.584 0.410 0.000 1.113 127 A CA -0.234 52.137 52.037 0.556 0.000 0.790 127 A CB 0.126 19.476 19.000 0.582 0.000 1.046 127 A HN 0.686 nan 8.150 nan 0.000 0.496 128 R N 1.504 122.279 120.500 0.458 0.000 2.867 128 R HA 0.504 4.844 4.340 -0.001 0.000 0.268 128 R C -3.199 173.352 176.300 0.417 0.000 1.014 128 R CA -2.451 53.873 56.100 0.374 0.000 0.946 128 R CB 0.633 31.112 30.300 0.298 0.000 1.208 128 R HN 0.354 nan 8.270 nan 0.000 0.477 129 P HA 0.102 nan 4.420 nan 0.000 0.267 129 P C 0.372 177.898 177.300 0.378 0.000 1.205 129 P CA -0.019 63.240 63.100 0.265 0.000 0.765 129 P CB 0.445 32.264 31.700 0.197 0.000 0.828 130 c N 1.573 120.300 118.600 0.212 0.000 2.422 130 c HA -0.107 4.463 4.570 -0.001 0.000 0.286 130 c C 2.306 176.523 174.090 0.211 0.000 1.412 130 c CA 1.775 58.174 56.329 0.117 0.000 1.786 130 c CB -1.791 40.678 42.510 -0.069 0.000 1.835 130 c HN 0.636 nan 8.230 nan 0.000 0.533 131 T N -1.453 113.230 114.554 0.216 0.000 3.088 131 T HA -0.049 4.301 4.350 -0.001 0.000 0.259 131 T C 0.482 175.345 174.700 0.272 0.000 1.122 131 T CA 0.211 62.429 62.100 0.196 0.000 1.095 131 T CB -0.224 68.722 68.868 0.129 0.000 0.930 131 T HN 0.690 nan 8.240 nan 0.000 0.508 132 E N 1.724 122.153 120.200 0.381 0.000 2.414 132 E HA 0.044 4.394 4.350 -0.001 0.000 0.263 132 E C -0.420 176.424 176.600 0.406 0.000 1.000 132 E CA -0.308 56.293 56.400 0.335 0.000 0.914 132 E CB 0.479 30.346 29.700 0.278 0.000 0.948 132 E HN 0.370 nan 8.360 nan 0.000 0.444 133 R N 4.099 124.737 120.500 0.229 0.000 2.196 133 R HA 0.296 4.635 4.340 -0.001 0.000 0.340 133 R C -0.540 175.821 176.300 0.101 0.000 1.043 133 R CA -0.433 55.797 56.100 0.217 0.000 0.883 133 R CB 0.550 30.933 30.300 0.139 0.000 1.078 133 R HN 0.469 nan 8.270 nan 0.000 0.462 134 N N 0.686 119.436 118.700 0.083 0.000 2.405 134 N HA 0.373 5.112 4.740 -0.001 0.000 0.285 134 N C -0.691 174.881 175.510 0.105 0.000 1.262 134 N CA -0.668 52.302 53.050 -0.134 0.000 0.773 134 N CB 1.865 39.906 38.487 -0.743 0.000 1.490 134 N HN 0.501 nan 8.380 nan 0.000 0.486 135 A N 0.269 123.144 122.820 0.092 0.000 2.366 135 A HA 0.628 4.948 4.320 -0.001 0.000 0.250 135 A C -0.545 177.232 177.584 0.321 0.000 1.099 135 A CA 0.261 52.378 52.037 0.133 0.000 0.794 135 A CB -0.254 18.831 19.000 0.141 0.000 1.056 135 A HN 0.608 nan 8.150 nan 0.000 0.499 136 F N -2.464 117.546 119.950 0.100 0.000 2.711 136 F HA 0.684 5.211 4.527 -0.001 0.000 0.313 136 F C -1.061 174.874 175.800 0.226 0.000 1.141 136 F CA -1.312 56.817 58.000 0.215 0.000 0.941 136 F CB 1.270 40.395 39.000 0.208 0.000 1.349 136 F HN 0.566 nan 8.300 nan 0.000 0.464 137 V N 1.304 121.460 119.914 0.404 0.000 2.638 137 V HA 0.688 4.807 4.120 -0.001 0.000 0.306 137 V C -1.121 175.164 176.094 0.318 0.000 1.052 137 V CA -0.675 61.786 62.300 0.268 0.000 0.885 137 V CB 1.316 33.250 31.823 0.184 0.000 0.999 137 V HN 1.150 nan 8.190 nan 0.000 0.424 138 c N 5.607 124.384 118.600 0.296 0.000 2.365 138 c HA 0.658 5.227 4.570 -0.001 0.000 0.349 138 c C -0.128 174.116 174.090 0.256 0.000 1.191 138 c CA -0.760 55.755 56.329 0.311 0.000 2.114 138 c CB 1.262 44.016 42.510 0.408 0.000 2.367 138 c HN 0.924 nan 8.230 nan 0.000 0.530 139 K N 1.298 121.854 120.400 0.260 0.000 2.502 139 K HA 0.622 4.942 4.320 -0.001 0.000 0.254 139 K C -0.992 175.732 176.600 0.208 0.000 0.947 139 K CA -0.126 56.295 56.287 0.223 0.000 0.834 139 K CB 1.241 33.819 32.500 0.129 0.000 1.112 139 K HN 0.852 nan 8.250 nan 0.000 0.427 140 A N 3.492 126.416 122.820 0.174 0.000 2.341 140 A HA 0.593 4.913 4.320 -0.001 0.000 0.326 140 A C -0.236 177.345 177.584 -0.005 0.000 1.402 140 A CA -0.569 51.476 52.037 0.013 0.000 0.957 140 A CB 0.533 19.384 19.000 -0.249 0.000 1.151 140 A HN 0.768 nan 8.150 nan 0.000 0.533 141 A N 2.317 125.155 122.820 0.030 0.000 2.388 141 A HA 0.678 4.998 4.320 -0.001 0.000 0.257 141 A C 0.948 178.529 177.584 -0.005 0.000 1.095 141 A CA 0.236 52.286 52.037 0.021 0.000 0.791 141 A CB 0.142 19.173 19.000 0.051 0.000 1.029 141 A HN 1.849 nan 8.150 nan 0.000 0.489 142 A N 0.000 122.812 122.820 -0.013 0.000 2.254 142 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 142 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 142 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 142 A HN 0.000 nan 8.150 nan 0.000 0.486