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 3fc9_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFP 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.905 176.870 0.058 0.000 1.165 1 L CA 0.000 54.876 54.840 0.061 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 Q N 3.457 123.299 119.800 0.071 0.000 2.605 2 Q HA 0.720 5.060 4.340 0.000 0.000 0.296 2 Q C -1.191 174.843 176.000 0.057 0.000 1.056 2 Q CA -1.167 54.669 55.803 0.055 0.000 0.778 2 Q CB 2.755 31.520 28.738 0.044 0.000 1.497 2 Q HN 0.522 nan 8.270 nan 0.000 0.443 3 R N -0.094 120.432 120.500 0.043 0.000 2.740 3 R HA 0.700 5.040 4.340 0.000 0.000 0.282 3 R C -1.027 175.293 176.300 0.035 0.000 0.969 3 R CA -0.511 55.613 56.100 0.039 0.000 0.918 3 R CB 2.327 32.644 30.300 0.028 0.000 1.175 3 R HN 0.527 nan 8.270 nan 0.000 0.464 4 T N 1.635 116.210 114.554 0.036 0.000 2.903 4 T HA 0.478 4.828 4.350 0.000 0.000 0.299 4 T C -1.567 173.187 174.700 0.090 0.000 1.093 4 T CA -0.718 61.408 62.100 0.043 0.000 1.002 4 T CB 1.338 70.193 68.868 -0.022 0.000 1.127 4 T HN 0.416 nan 8.240 nan 0.000 0.488 5 L N 4.600 125.901 121.223 0.130 0.000 2.282 5 L HA 0.850 5.190 4.340 0.000 0.000 0.288 5 L C -1.198 175.777 176.870 0.175 0.000 1.033 5 L CA -0.482 54.464 54.840 0.176 0.000 0.807 5 L CB 1.170 43.390 42.059 0.268 0.000 1.209 5 L HN 0.469 nan 8.230 nan 0.000 0.423 6 V N 6.284 126.281 119.914 0.139 0.000 2.555 6 V HA 0.451 4.571 4.120 0.000 0.000 0.302 6 V C -0.151 175.952 176.094 0.015 0.000 1.038 6 V CA -0.553 61.826 62.300 0.131 0.000 0.887 6 V CB 1.864 33.838 31.823 0.252 0.000 0.991 6 V HN 0.608 nan 8.190 nan 0.000 0.434 7 L N 5.415 126.646 121.223 0.013 0.000 2.322 7 L HA 0.567 4.907 4.340 0.000 0.000 0.281 7 L C -0.781 176.081 176.870 -0.014 0.000 1.014 7 L CA -0.711 54.037 54.840 -0.153 0.000 0.815 7 L CB 1.873 43.730 42.059 -0.336 0.000 1.247 7 L HN 0.393 nan 8.230 nan 0.000 0.421 8 I N 3.681 124.252 120.570 0.002 0.000 2.297 8 I HA 0.252 4.422 4.170 0.000 0.000 0.291 8 I C 0.485 176.675 176.117 0.123 0.000 1.033 8 I CA -0.407 60.941 61.300 0.080 0.000 1.253 8 I CB 0.927 38.989 38.000 0.102 0.000 1.396 8 I HN 0.568 nan 8.210 nan 0.000 0.476 9 K N 7.390 127.856 120.400 0.110 0.000 2.120 9 K HA 0.230 4.550 4.320 0.000 0.000 0.245 9 K C -1.481 175.223 176.600 0.172 0.000 1.024 9 K CA -1.317 55.012 56.287 0.070 0.000 0.906 9 K CB 0.363 32.944 32.500 0.136 0.000 1.051 9 K HN 0.184 nan 8.250 nan 0.000 0.491 10 P HA -0.217 nan 4.420 nan 0.000 0.218 10 P C 0.535 178.006 177.300 0.285 0.000 1.148 10 P CA 1.419 64.572 63.100 0.088 0.000 0.822 10 P CB 0.048 31.634 31.700 -0.189 0.000 0.784 11 D N -0.254 120.359 120.400 0.355 0.000 2.219 11 D HA -0.126 4.514 4.640 0.000 0.000 0.205 11 D C 1.771 178.188 176.300 0.196 0.000 0.970 11 D CA 1.395 55.577 54.000 0.303 0.000 0.851 11 D CB -1.118 39.862 40.800 0.301 0.000 0.943 11 D HN 0.111 nan 8.370 nan 0.000 0.488 12 A N 0.278 123.200 122.820 0.170 0.000 1.908 12 A HA -0.102 4.218 4.320 0.000 0.000 0.218 12 A C 2.076 179.633 177.584 -0.046 0.000 1.181 12 A CA 1.143 53.191 52.037 0.017 0.000 0.627 12 A CB -1.107 17.846 19.000 -0.078 0.000 0.818 12 A HN 0.216 nan 8.150 nan 0.000 0.445 13 F N -0.334 119.660 119.950 0.073 0.000 2.146 13 F HA -0.069 4.458 4.527 0.000 0.000 0.298 13 F C 2.349 178.190 175.800 0.069 0.000 1.096 13 F CA 1.558 59.604 58.000 0.078 0.000 1.275 13 F CB -0.443 38.608 39.000 0.085 0.000 1.008 13 F HN 0.317 nan 8.300 nan 0.000 0.480 14 E N 0.813 121.164 120.200 0.251 0.000 2.118 14 E HA -0.191 4.159 4.350 0.000 0.000 0.195 14 E C 1.770 178.433 176.600 0.104 0.000 0.992 14 E CA 1.511 58.007 56.400 0.160 0.000 0.804 14 E CB -0.085 29.704 29.700 0.149 0.000 0.741 14 E HN 0.287 nan 8.360 nan 0.000 0.458 15 R N -0.632 119.918 120.500 0.083 0.000 2.362 15 R HA 0.265 4.605 4.340 0.000 0.000 0.227 15 R C -0.185 176.127 176.300 0.021 0.000 0.905 15 R CA 0.623 56.750 56.100 0.046 0.000 1.067 15 R CB 0.437 30.760 30.300 0.038 0.000 1.078 15 R HN -0.049 nan 8.270 nan 0.000 0.516 16 S N 0.686 116.393 115.700 0.013 0.000 3.797 16 S HA -0.124 4.346 4.470 0.000 0.000 0.374 16 S C 0.285 174.858 174.600 -0.044 0.000 0.970 16 S CA 0.386 58.575 58.200 -0.017 0.000 1.177 16 S CB -1.332 61.872 63.200 0.006 0.000 0.891 16 S HN 0.392 nan 8.310 nan 0.000 0.491 17 L N -0.482 120.695 121.223 -0.078 0.000 3.069 17 L HA 0.179 4.519 4.340 0.000 0.000 0.271 17 L C 1.775 178.577 176.870 -0.113 0.000 1.201 17 L CA -0.047 54.751 54.840 -0.069 0.000 1.015 17 L CB 0.430 42.467 42.059 -0.036 0.000 1.371 17 L HN 0.361 nan 8.230 nan 0.000 0.574 18 V N 0.457 120.246 119.914 -0.209 0.000 2.255 18 V HA -0.323 3.797 4.120 0.000 0.000 0.247 18 V C 2.718 178.746 176.094 -0.111 0.000 1.051 18 V CA 2.242 64.389 62.300 -0.254 0.000 1.018 18 V CB -0.823 30.730 31.823 -0.451 0.000 0.641 18 V HN 0.542 nan 8.190 nan 0.000 0.445 19 A N -0.003 122.770 122.820 -0.078 0.000 1.902 19 A HA -0.249 4.071 4.320 0.000 0.000 0.217 19 A C 2.196 179.771 177.584 -0.016 0.000 1.181 19 A CA 1.985 54.004 52.037 -0.031 0.000 0.623 19 A CB -0.575 18.411 19.000 -0.023 0.000 0.818 19 A HN 0.578 nan 8.150 nan 0.000 0.443 20 E N 0.474 120.659 120.200 -0.024 0.000 2.070 20 E HA -0.206 4.144 4.350 0.000 0.000 0.197 20 E C 1.630 178.226 176.600 -0.007 0.000 1.004 20 E CA 1.990 58.382 56.400 -0.014 0.000 0.805 20 E CB -0.447 29.243 29.700 -0.017 0.000 0.744 20 E HN 0.643 nan 8.360 nan 0.000 0.451 21 I N -0.359 120.204 120.570 -0.011 0.000 2.163 21 I HA -0.248 3.922 4.170 0.000 0.000 0.240 21 I C 2.604 178.735 176.117 0.024 0.000 1.081 21 I CA 1.310 62.611 61.300 0.002 0.000 1.353 21 I CB -0.271 37.729 38.000 0.000 0.000 1.054 21 I HN 0.164 nan 8.210 nan 0.000 0.407 22 M N 0.302 119.927 119.600 0.042 0.000 2.267 22 M HA -0.142 4.338 4.480 0.000 0.000 0.263 22 M C 2.238 178.584 176.300 0.076 0.000 1.063 22 M CA 1.866 57.225 55.300 0.099 0.000 1.090 22 M CB -0.720 31.943 32.600 0.105 0.000 1.392 22 M HN 0.409 nan 8.290 nan 0.000 0.422 23 G N -0.138 108.686 108.800 0.040 0.000 2.403 23 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 23 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 23 G C 1.621 176.533 174.900 0.020 0.000 1.154 23 G CA 0.326 45.444 45.100 0.030 0.000 0.784 23 G HN 0.365 nan 8.290 nan 0.000 0.538 24 R N -0.249 120.258 120.500 0.011 0.000 2.096 24 R HA 0.078 4.418 4.340 0.000 0.000 0.235 24 R C 2.475 178.777 176.300 0.003 0.000 1.127 24 R CA 0.981 57.084 56.100 0.004 0.000 0.968 24 R CB -0.279 30.021 30.300 -0.001 0.000 0.861 24 R HN 0.388 nan 8.270 nan 0.000 0.440 25 I N 0.116 120.678 120.570 -0.014 0.000 2.286 25 I HA -0.203 3.967 4.170 0.000 0.000 0.245 25 I C 2.495 178.624 176.117 0.020 0.000 1.104 25 I CA 1.037 62.306 61.300 -0.053 0.000 1.397 25 I CB -0.257 37.563 38.000 -0.301 0.000 1.072 25 I HN 0.234 nan 8.210 nan 0.000 0.417 26 E N 1.671 121.896 120.200 0.042 0.000 2.085 26 E HA -0.280 4.070 4.350 0.000 0.000 0.194 26 E C 2.049 178.659 176.600 0.018 0.000 0.994 26 E CA 1.508 57.948 56.400 0.067 0.000 0.801 26 E CB 0.093 29.839 29.700 0.078 0.000 0.743 26 E HN 0.335 nan 8.360 nan 0.000 0.453 27 K N 0.071 120.473 120.400 0.003 0.000 2.283 27 K HA -0.123 4.197 4.320 0.000 0.000 0.202 27 K C 1.871 178.438 176.600 -0.055 0.000 1.048 27 K CA 0.956 57.230 56.287 -0.021 0.000 0.948 27 K CB 0.078 32.571 32.500 -0.013 0.000 0.742 27 K HN -0.117 nan 8.250 nan 0.000 0.458 28 K N 0.879 121.243 120.400 -0.061 0.000 2.487 28 K HA -0.005 4.315 4.320 0.000 0.000 0.192 28 K C -0.282 176.093 176.600 -0.375 0.000 1.027 28 K CA 0.482 56.682 56.287 -0.145 0.000 1.054 28 K CB -0.159 32.332 32.500 -0.015 0.000 0.824 28 K HN 0.187 nan 8.250 nan 0.000 0.510 29 N N -1.006 117.538 118.700 -0.261 0.000 2.920 29 N HA -0.169 4.571 4.740 0.000 0.000 0.247 29 N C -1.268 174.034 175.510 -0.346 0.000 1.123 29 N CA -0.144 52.745 53.050 -0.267 0.000 0.711 29 N CB -1.209 37.123 38.487 -0.258 0.000 1.065 29 N HN 0.057 nan 8.380 nan 0.000 0.554 30 F N 0.971 120.905 119.950 -0.028 0.000 2.397 30 F HA 0.472 4.999 4.527 0.000 0.000 0.331 30 F C 0.814 176.694 175.800 0.133 0.000 1.090 30 F CA -0.397 57.609 58.000 0.010 0.000 1.065 30 F CB 0.927 39.849 39.000 -0.130 0.000 1.184 30 F HN -0.231 nan 8.300 nan 0.000 0.499 31 K N 3.298 123.924 120.400 0.377 0.000 2.159 31 K HA 0.450 4.770 4.320 0.000 0.000 0.266 31 K C -0.491 176.259 176.600 0.250 0.000 0.975 31 K CA -0.484 55.956 56.287 0.254 0.000 0.865 31 K CB 1.731 34.314 32.500 0.139 0.000 1.087 31 K HN 0.554 nan 8.250 nan 0.000 0.446 32 I N 2.936 123.576 120.570 0.117 0.000 2.436 32 I HA -0.051 4.119 4.170 0.000 0.000 0.289 32 I C 1.310 177.382 176.117 -0.075 0.000 1.083 32 I CA -0.115 61.132 61.300 -0.089 0.000 1.372 32 I CB 0.677 38.615 38.000 -0.102 0.000 1.408 32 I HN 0.266 nan 8.210 nan 0.000 0.516 33 V N 4.527 124.362 119.914 -0.132 0.000 2.795 33 V HA 0.059 4.179 4.120 0.000 0.000 0.243 33 V C 0.744 176.729 176.094 -0.183 0.000 1.069 33 V CA 1.089 63.316 62.300 -0.122 0.000 1.089 33 V CB 0.505 32.259 31.823 -0.115 0.000 0.756 33 V HN 0.738 nan 8.190 nan 0.000 0.471 34 S N -0.362 115.159 115.700 -0.299 0.000 2.564 34 S HA 0.784 5.254 4.470 0.000 0.000 0.274 34 S C -0.876 173.603 174.600 -0.201 0.000 1.124 34 S CA -0.384 57.614 58.200 -0.338 0.000 0.869 34 S CB 2.545 65.246 63.200 -0.833 0.000 1.105 34 S HN 0.281 nan 8.310 nan 0.000 0.472 35 M N 2.531 122.178 119.600 0.078 0.000 2.373 35 M HA 0.466 4.946 4.480 0.000 0.000 0.290 35 M C -2.348 174.099 176.300 0.246 0.000 1.143 35 M CA -0.333 55.089 55.300 0.205 0.000 0.949 35 M CB 1.733 34.364 32.600 0.050 0.000 1.756 35 M HN 0.629 nan 8.290 nan 0.000 0.494 36 K N 3.497 124.037 120.400 0.233 0.000 2.468 36 K HA 0.503 4.823 4.320 0.000 0.000 0.252 36 K C -2.181 174.390 176.600 -0.049 0.000 0.932 36 K CA -0.557 55.726 56.287 -0.006 0.000 0.794 36 K CB 2.004 34.384 32.500 -0.199 0.000 1.241 36 K HN 0.640 nan 8.250 nan 0.000 0.428 37 F N 4.188 123.983 119.950 -0.259 0.000 2.404 37 F HA 0.461 4.988 4.527 0.000 0.000 0.354 37 F C -1.440 174.174 175.800 -0.310 0.000 1.122 37 F CA -0.460 57.449 58.000 -0.151 0.000 1.080 37 F CB 0.641 39.604 39.000 -0.062 0.000 1.131 37 F HN 0.471 nan 8.300 nan 0.000 0.471 38 W N 5.922 126.777 121.300 -0.741 0.000 2.299 38 W HA 0.300 4.960 4.660 0.000 0.000 0.319 38 W C 1.204 177.188 176.519 -0.892 0.000 1.008 38 W CA -0.519 56.480 57.345 -0.576 0.000 1.384 38 W CB 1.401 30.672 29.460 -0.315 0.000 1.220 38 W HN 0.672 nan 8.180 nan 0.000 0.402 39 S N 1.320 116.705 115.700 -0.525 0.000 2.400 39 S HA -0.143 4.327 4.470 0.000 0.000 0.232 39 S C 0.668 175.126 174.600 -0.236 0.000 1.025 39 S CA 0.998 58.974 58.200 -0.373 0.000 0.993 39 S CB 0.101 63.289 63.200 -0.019 0.000 0.808 39 S HN 0.471 nan 8.310 nan 0.000 0.478 40 K N 0.605 120.941 120.400 -0.106 0.000 2.695 40 K HA 0.536 4.856 4.320 0.000 0.000 0.255 40 K C -1.328 175.275 176.600 0.004 0.000 1.016 40 K CA -0.308 55.932 56.287 -0.077 0.000 0.928 40 K CB 1.595 34.062 32.500 -0.054 0.000 1.235 40 K HN 0.270 nan 8.250 nan 0.000 0.467 41 A N 5.153 127.935 122.820 -0.065 0.000 2.488 41 A HA 0.312 4.632 4.320 0.000 0.000 0.249 41 A C -2.128 175.362 177.584 -0.158 0.000 1.083 41 A CA -0.914 51.029 52.037 -0.157 0.000 0.768 41 A CB -0.362 18.463 19.000 -0.293 0.000 1.017 41 A HN 0.450 nan 8.150 nan 0.000 0.496 42 P HA 0.029 nan 4.420 nan 0.000 0.265 42 P C 0.573 177.761 177.300 -0.186 0.000 1.193 42 P CA -0.116 62.903 63.100 -0.135 0.000 0.765 42 P CB 0.572 32.202 31.700 -0.117 0.000 0.823 43 R N 3.993 124.417 120.500 -0.128 0.000 2.159 43 R HA -0.164 4.176 4.340 0.000 0.000 0.237 43 R C 1.836 178.061 176.300 -0.126 0.000 1.131 43 R CA 1.707 57.736 56.100 -0.119 0.000 0.982 43 R CB -0.304 29.948 30.300 -0.080 0.000 0.868 43 R HN 0.584 nan 8.270 nan 0.000 0.453 44 N N 0.274 118.893 118.700 -0.135 0.000 2.457 44 N HA -0.118 4.622 4.740 0.000 0.000 0.180 44 N C 1.602 176.993 175.510 -0.199 0.000 1.050 44 N CA 0.558 53.534 53.050 -0.123 0.000 0.906 44 N CB 0.005 38.434 38.487 -0.096 0.000 0.968 44 N HN 0.302 nan 8.380 nan 0.000 0.445 45 L N 0.416 121.440 121.223 -0.332 0.000 2.095 45 L HA -0.022 4.318 4.340 0.000 0.000 0.204 45 L C 2.316 178.922 176.870 -0.439 0.000 1.080 45 L CA 0.487 54.986 54.840 -0.567 0.000 0.759 45 L CB -0.269 41.185 42.059 -1.008 0.000 0.914 45 L HN 0.077 nan 8.230 nan 0.000 0.439 46 I N 0.383 120.787 120.570 -0.277 0.000 2.226 46 I HA -0.252 3.918 4.170 0.000 0.000 0.245 46 I C 2.384 178.529 176.117 0.048 0.000 1.100 46 I CA 1.613 62.862 61.300 -0.086 0.000 1.374 46 I CB -0.957 36.999 38.000 -0.073 0.000 1.057 46 I HN 0.354 nan 8.210 nan 0.000 0.413 47 E N -0.135 120.085 120.200 0.032 0.000 2.152 47 E HA -0.188 4.162 4.350 0.000 0.000 0.192 47 E C 2.160 178.858 176.600 0.164 0.000 0.983 47 E CA 0.484 57.002 56.400 0.196 0.000 0.818 47 E CB -0.009 29.800 29.700 0.182 0.000 0.758 47 E HN 0.438 nan 8.360 nan 0.000 0.467 48 Q N 0.236 120.042 119.800 0.010 0.000 2.030 48 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 48 Q C 2.130 178.123 176.000 -0.011 0.000 0.986 48 Q CA 1.703 57.482 55.803 -0.040 0.000 0.843 48 Q CB -0.556 28.085 28.738 -0.162 0.000 0.904 48 Q HN 0.423 nan 8.270 nan 0.000 0.420 49 H N -0.761 118.209 119.070 -0.167 0.000 2.319 49 H HA -0.147 4.409 4.556 0.000 0.000 0.299 49 H C 0.564 175.797 175.328 -0.158 0.000 1.092 49 H CA 1.762 57.683 56.048 -0.211 0.000 1.302 49 H CB -0.157 29.424 29.762 -0.302 0.000 1.373 49 H HN 0.252 nan 8.280 nan 0.000 0.497 50 Y N 0.985 121.363 120.300 0.129 0.000 2.683 50 Y HA 0.087 4.637 4.550 0.000 0.000 0.297 50 Y C 1.735 177.843 175.900 0.347 0.000 1.147 50 Y CA -0.443 57.778 58.100 0.201 0.000 1.274 50 Y CB 0.244 38.828 38.460 0.206 0.000 1.143 50 Y HN 0.338 nan 8.280 nan 0.000 0.527 51 K N -0.070 120.504 120.400 0.290 0.000 2.211 51 K HA -0.218 4.102 4.320 0.000 0.000 0.204 51 K C 0.717 177.357 176.600 0.067 0.000 1.047 51 K CA 1.830 58.205 56.287 0.146 0.000 0.935 51 K CB -0.119 32.415 32.500 0.057 0.000 0.728 51 K HN 0.396 nan 8.250 nan 0.000 0.452 52 E N 0.210 120.491 120.200 0.135 0.000 2.502 52 E HA -0.018 4.332 4.350 0.000 0.000 0.194 52 E C 0.594 177.105 176.600 -0.149 0.000 1.062 52 E CA 0.211 56.598 56.400 -0.021 0.000 0.867 52 E CB 0.155 29.823 29.700 -0.053 0.000 0.888 52 E HN 0.490 nan 8.360 nan 0.000 0.510 53 H N -1.555 117.513 119.070 -0.003 0.000 2.784 53 H HA 0.109 4.665 4.556 0.000 0.000 0.273 53 H C 1.728 176.817 175.328 -0.398 0.000 1.112 53 H CA 0.473 56.498 56.048 -0.038 0.000 1.162 53 H CB 0.852 30.748 29.762 0.224 0.000 1.586 53 H HN 0.140 nan 8.280 nan 0.000 0.548 54 S N 0.641 115.962 115.700 -0.631 0.000 2.447 54 S HA -0.101 4.369 4.470 0.000 0.000 0.233 54 S C 1.396 175.581 174.600 -0.692 0.000 1.006 54 S CA 0.813 58.212 58.200 -1.334 0.000 0.957 54 S CB 0.094 62.743 63.200 -0.918 0.000 0.773 54 S HN 0.234 nan 8.310 nan 0.000 0.507 55 E N 1.110 121.077 120.200 -0.389 0.000 2.489 55 E HA 0.198 4.548 4.350 0.000 0.000 0.193 55 E C 0.195 176.669 176.600 -0.210 0.000 1.057 55 E CA 0.191 56.446 56.400 -0.241 0.000 0.866 55 E CB -0.131 29.468 29.700 -0.168 0.000 0.916 55 E HN 0.606 nan 8.360 nan 0.000 0.500 56 Q N 0.296 119.923 119.800 -0.288 0.000 2.260 56 Q HA 0.150 4.490 4.340 0.000 0.000 0.238 56 Q C 1.272 177.100 176.000 -0.286 0.000 0.948 56 Q CA -0.026 55.564 55.803 -0.354 0.000 0.895 56 Q CB 1.299 29.570 28.738 -0.779 0.000 1.218 56 Q HN 0.093 nan 8.270 nan 0.000 0.470 57 S N 0.159 115.755 115.700 -0.172 0.000 2.522 57 S HA -0.115 4.355 4.470 0.000 0.000 0.227 57 S C 1.288 175.911 174.600 0.038 0.000 0.986 57 S CA 0.857 59.042 58.200 -0.026 0.000 0.929 57 S CB -0.298 62.930 63.200 0.046 0.000 0.769 57 S HN 0.670 nan 8.310 nan 0.000 0.529 58 Y N -1.808 118.549 120.300 0.094 0.000 2.481 58 Y HA 0.438 4.988 4.550 0.000 0.000 0.258 58 Y C 1.655 177.605 175.900 0.083 0.000 1.103 58 Y CA -1.146 56.993 58.100 0.063 0.000 1.287 58 Y CB -0.831 37.647 38.460 0.030 0.000 1.108 58 Y HN 0.158 nan 8.280 nan 0.000 0.529 59 F N 2.492 122.271 119.950 -0.285 0.000 2.063 59 F HA -0.362 4.165 4.527 0.000 0.000 0.298 59 F C 2.108 177.903 175.800 -0.009 0.000 1.105 59 F CA 2.427 60.339 58.000 -0.147 0.000 1.215 59 F CB -0.340 38.551 39.000 -0.181 0.000 0.972 59 F HN 0.145 nan 8.300 nan 0.000 0.483 60 N N -0.021 118.682 118.700 0.004 0.000 2.188 60 N HA -0.180 4.560 4.740 0.000 0.000 0.184 60 N C 1.349 176.813 175.510 -0.077 0.000 1.018 60 N CA 1.410 54.409 53.050 -0.084 0.000 0.858 60 N CB -0.301 38.209 38.487 0.037 0.000 0.989 60 N HN 0.423 nan 8.380 nan 0.000 0.426 61 D N 1.101 121.500 120.400 -0.001 0.000 2.178 61 D HA -0.103 4.537 4.640 0.000 0.000 0.202 61 D C 2.042 178.371 176.300 0.048 0.000 0.974 61 D CA 0.315 54.332 54.000 0.029 0.000 0.841 61 D CB -0.013 40.817 40.800 0.050 0.000 0.953 61 D HN 0.164 nan 8.370 nan 0.000 0.478 62 L N 0.779 122.014 121.223 0.020 0.000 2.046 62 L HA -0.133 4.207 4.340 0.000 0.000 0.208 62 L C 2.204 179.063 176.870 -0.018 0.000 1.077 62 L CA 1.631 56.489 54.840 0.031 0.000 0.747 62 L CB -0.700 41.315 42.059 -0.073 0.000 0.896 62 L HN 0.012 nan 8.230 nan 0.000 0.432 63 C N -0.090 119.091 119.300 -0.198 0.000 2.440 63 C HA -0.102 4.358 4.460 0.000 0.000 0.278 63 C C 2.335 177.268 174.990 -0.095 0.000 1.295 63 C CA 0.645 59.548 59.018 -0.192 0.000 1.738 63 C CB -1.134 26.399 27.740 -0.345 0.000 1.987 63 C HN 0.577 nan 8.230 nan 0.000 0.492 64 D N 0.153 120.525 120.400 -0.047 0.000 2.117 64 D HA -0.130 4.510 4.640 0.000 0.000 0.197 64 D C 1.726 178.055 176.300 0.048 0.000 0.987 64 D CA 1.148 55.147 54.000 -0.001 0.000 0.829 64 D CB -0.484 40.330 40.800 0.022 0.000 0.961 64 D HN 0.615 nan 8.370 nan 0.000 0.460 65 F N 0.382 120.302 119.950 -0.050 0.000 2.206 65 F HA -0.073 4.454 4.527 0.000 0.000 0.298 65 F C 1.904 177.690 175.800 -0.024 0.000 1.090 65 F CA 0.721 58.703 58.000 -0.030 0.000 1.323 65 F CB 0.010 38.995 39.000 -0.026 0.000 1.028 65 F HN -0.212 nan 8.300 nan 0.000 0.492 66 M N 1.174 120.528 119.600 -0.410 0.000 2.686 66 M HA 0.017 4.497 4.480 0.000 0.000 0.246 66 M C 1.425 177.534 176.300 -0.319 0.000 1.096 66 M CA 0.751 55.763 55.300 -0.480 0.000 1.076 66 M CB -0.817 31.667 32.600 -0.193 0.000 1.504 66 M HN 0.337 nan 8.290 nan 0.000 0.524 67 V N -3.751 116.026 119.914 -0.229 0.000 3.432 67 V HA 0.178 4.298 4.120 0.000 0.000 0.298 67 V C 1.640 177.656 176.094 -0.130 0.000 1.464 67 V CA 0.595 62.796 62.300 -0.166 0.000 1.046 67 V CB -0.528 31.225 31.823 -0.116 0.000 0.887 67 V HN 0.366 nan 8.190 nan 0.000 0.441 68 S N 0.207 115.833 115.700 -0.124 0.000 2.555 68 S HA 0.484 4.954 4.470 0.000 0.000 0.230 68 S C 0.954 175.518 174.600 -0.060 0.000 0.978 68 S CA 0.794 58.965 58.200 -0.048 0.000 0.934 68 S CB -0.142 63.086 63.200 0.045 0.000 0.766 68 S HN 1.346 nan 8.310 nan 0.000 0.533 69 G N 0.333 109.054 108.800 -0.132 0.000 2.554 69 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 69 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 69 G C -3.596 171.130 174.900 -0.289 0.000 1.320 69 G CA -1.219 43.790 45.100 -0.152 0.000 0.800 69 G HN 0.098 nan 8.290 nan 0.000 0.481 70 P HA 0.554 nan 4.420 nan 0.000 0.274 70 P C -0.285 176.562 177.300 -0.754 0.000 1.246 70 P CA -0.395 62.224 63.100 -0.802 0.000 0.795 70 P CB 1.020 31.948 31.700 -1.287 0.000 1.006 71 I N -2.702 117.521 120.570 -0.579 0.000 2.994 71 I HA 0.608 4.778 4.170 0.000 0.000 0.306 71 I C -1.428 174.662 176.117 -0.044 0.000 1.195 71 I CA -1.441 59.738 61.300 -0.202 0.000 1.001 71 I CB 2.313 40.155 38.000 -0.263 0.000 1.244 71 I HN 0.094 nan 8.210 nan 0.000 0.437 72 I N 3.234 123.895 120.570 0.152 0.000 2.418 72 I HA 0.307 4.477 4.170 0.000 0.000 0.287 72 I C -0.000 176.129 176.117 0.021 0.000 1.008 72 I CA -0.497 60.921 61.300 0.197 0.000 1.104 72 I CB 2.223 40.406 38.000 0.306 0.000 1.264 72 I HN 0.720 nan 8.210 nan 0.000 0.438 73 S N 7.290 123.017 115.700 0.047 0.000 2.499 73 S HA 0.786 5.256 4.470 0.000 0.000 0.279 73 S C -0.561 174.155 174.600 0.194 0.000 1.219 73 S CA -0.591 57.545 58.200 -0.106 0.000 1.062 73 S CB 1.040 64.077 63.200 -0.270 0.000 0.978 73 S HN 0.453 nan 8.310 nan 0.000 0.489 74 I N 2.064 122.701 120.570 0.112 0.000 2.569 74 I HA 0.359 4.529 4.170 0.000 0.000 0.290 74 I C -1.021 175.024 176.117 -0.120 0.000 1.088 74 I CA -1.231 60.047 61.300 -0.036 0.000 1.047 74 I CB 2.301 40.111 38.000 -0.316 0.000 1.237 74 I HN 0.369 nan 8.210 nan 0.000 0.421 75 V N 5.913 125.646 119.914 -0.302 0.000 2.383 75 V HA 0.337 4.457 4.120 0.000 0.000 0.275 75 V C -0.660 175.263 176.094 -0.286 0.000 1.036 75 V CA -0.387 61.753 62.300 -0.267 0.000 0.889 75 V CB 0.698 32.285 31.823 -0.393 0.000 0.985 75 V HN 0.454 nan 8.190 nan 0.000 0.459 76 Y N 2.684 122.949 120.300 -0.059 0.000 2.457 76 Y HA 0.584 5.134 4.550 0.000 0.000 0.333 76 Y C 0.378 176.263 175.900 -0.025 0.000 1.119 76 Y CA -0.484 57.590 58.100 -0.043 0.000 1.143 76 Y CB 1.870 40.264 38.460 -0.111 0.000 1.230 76 Y HN 0.626 nan 8.280 nan 0.000 0.469 77 E N 1.224 121.574 120.200 0.250 0.000 2.272 77 E HA 0.705 5.055 4.350 0.000 0.000 0.269 77 E C -1.054 175.732 176.600 0.310 0.000 0.877 77 E CA -0.707 55.807 56.400 0.189 0.000 0.755 77 E CB 2.063 31.830 29.700 0.112 0.000 1.192 77 E HN 0.859 nan 8.360 nan 0.000 0.422 78 G N 1.322 110.293 108.800 0.286 0.000 2.325 78 G HA2 0.116 4.076 3.960 0.000 0.000 0.297 78 G HA3 0.116 4.076 3.960 0.000 0.000 0.297 78 G C -1.036 174.025 174.900 0.267 0.000 1.448 78 G CA -0.814 44.497 45.100 0.351 0.000 0.838 78 G HN 0.364 nan 8.290 nan 0.000 0.579 79 T N 2.083 116.745 114.554 0.180 0.000 2.792 79 T HA 0.307 4.657 4.350 0.000 0.000 0.286 79 T C 0.340 175.145 174.700 0.175 0.000 0.970 79 T CA 1.410 63.586 62.100 0.127 0.000 1.187 79 T CB 0.108 69.011 68.868 0.059 0.000 0.915 79 T HN 0.645 nan 8.240 nan 0.000 0.529 80 D N 1.488 121.961 120.400 0.122 0.000 2.837 80 D HA -0.249 4.391 4.640 0.000 0.000 0.230 80 D C 1.312 177.678 176.300 0.111 0.000 1.152 80 D CA 0.808 54.867 54.000 0.099 0.000 0.736 80 D CB -1.145 39.708 40.800 0.087 0.000 1.084 80 D HN 0.716 nan 8.370 nan 0.000 0.429 81 A N 0.151 123.039 122.820 0.114 0.000 1.892 81 A HA -0.230 4.090 4.320 0.000 0.000 0.218 81 A C 2.392 179.861 177.584 -0.192 0.000 1.188 81 A CA 1.722 53.705 52.037 -0.090 0.000 0.631 81 A CB -0.429 18.510 19.000 -0.101 0.000 0.822 81 A HN 0.480 nan 8.150 nan 0.000 0.447 82 I N 0.404 120.928 120.570 -0.077 0.000 2.069 82 I HA -0.321 3.849 4.170 0.000 0.000 0.237 82 I C 2.967 179.043 176.117 -0.067 0.000 1.053 82 I CA 2.089 63.349 61.300 -0.067 0.000 1.311 82 I CB -0.427 37.563 38.000 -0.016 0.000 1.030 82 I HN 0.556 nan 8.210 nan 0.000 0.398 83 S N 0.238 115.922 115.700 -0.027 0.000 2.414 83 S HA -0.109 4.361 4.470 0.000 0.000 0.227 83 S C 1.940 176.535 174.600 -0.008 0.000 1.022 83 S CA 0.606 58.799 58.200 -0.012 0.000 0.958 83 S CB -0.253 62.953 63.200 0.009 0.000 0.797 83 S HN 0.335 nan 8.310 nan 0.000 0.493 84 K N 1.064 121.471 120.400 0.012 0.000 2.025 84 K HA 0.170 4.490 4.320 0.000 0.000 0.207 84 K C 1.958 178.550 176.600 -0.013 0.000 1.049 84 K CA 1.626 57.950 56.287 0.062 0.000 0.933 84 K CB -0.372 32.277 32.500 0.249 0.000 0.714 84 K HN 0.393 nan 8.250 nan 0.000 0.438 85 I N 0.737 121.203 120.570 -0.173 0.000 2.614 85 I HA -0.217 3.953 4.170 0.000 0.000 0.258 85 I C 2.332 178.373 176.117 -0.128 0.000 1.189 85 I CA 0.765 61.925 61.300 -0.232 0.000 1.462 85 I CB -0.122 37.619 38.000 -0.432 0.000 1.092 85 I HN 0.146 nan 8.210 nan 0.000 0.442 86 R N 0.679 121.123 120.500 -0.093 0.000 2.092 86 R HA -0.072 4.268 4.340 0.000 0.000 0.231 86 R C 2.392 178.671 176.300 -0.035 0.000 1.119 86 R CA 1.036 57.099 56.100 -0.061 0.000 0.970 86 R CB -0.183 30.091 30.300 -0.044 0.000 0.864 86 R HN 0.392 nan 8.270 nan 0.000 0.440 87 R N 0.311 120.798 120.500 -0.021 0.000 2.075 87 R HA -0.086 4.254 4.340 0.000 0.000 0.232 87 R C 2.242 178.538 176.300 -0.007 0.000 1.126 87 R CA 0.766 56.862 56.100 -0.006 0.000 0.963 87 R CB -0.531 29.773 30.300 0.006 0.000 0.858 87 R HN 0.074 nan 8.270 nan 0.000 0.435 88 L N 1.903 123.121 121.223 -0.008 0.000 2.089 88 L HA -0.260 4.080 4.340 0.000 0.000 0.213 88 L C 2.616 179.476 176.870 -0.016 0.000 1.079 88 L CA 1.743 56.577 54.840 -0.009 0.000 0.758 88 L CB -0.960 41.090 42.059 -0.016 0.000 0.891 88 L HN 0.284 nan 8.230 nan 0.000 0.433 89 Q N -0.653 119.131 119.800 -0.026 0.000 2.016 89 Q HA 0.051 4.391 4.340 0.000 0.000 0.200 89 Q C 0.734 176.729 176.000 -0.008 0.000 0.978 89 Q CA 1.065 56.856 55.803 -0.020 0.000 0.833 89 Q CB 0.068 28.787 28.738 -0.032 0.000 0.895 89 Q HN 0.530 nan 8.270 nan 0.000 0.427 90 G N 1.429 110.224 108.800 -0.008 0.000 2.675 90 G HA2 -0.222 3.738 3.960 0.000 0.000 0.686 90 G HA3 -0.222 3.738 3.960 0.000 0.000 0.686 90 G C -0.829 174.071 174.900 -0.001 0.000 1.215 90 G CA -0.187 44.911 45.100 -0.003 0.000 0.777 90 G HN 0.504 nan 8.290 nan 0.000 0.638 91 N N -0.298 118.402 118.700 0.000 0.000 2.344 91 N HA 0.098 4.838 4.740 0.000 0.000 0.236 91 N C 1.842 177.352 175.510 -0.001 0.000 1.279 91 N CA 0.870 53.921 53.050 0.002 0.000 0.882 91 N CB 0.462 38.949 38.487 0.001 0.000 1.110 91 N HN 0.598 nan 8.380 nan 0.000 0.436 92 T N 0.572 115.125 114.554 -0.001 0.000 2.812 92 T HA -0.088 4.262 4.350 0.000 0.000 0.264 92 T C 0.896 175.577 174.700 -0.031 0.000 1.042 92 T CA 0.475 62.567 62.100 -0.015 0.000 1.140 92 T CB -0.258 68.596 68.868 -0.023 0.000 0.870 92 T HN 0.491 nan 8.240 nan 0.000 0.445 93 N N 2.467 121.150 118.700 -0.027 0.000 2.438 93 N HA 0.039 4.779 4.740 0.000 0.000 0.267 93 N C -2.135 173.361 175.510 -0.024 0.000 1.222 93 N CA -1.428 51.604 53.050 -0.030 0.000 0.930 93 N CB 1.530 40.004 38.487 -0.021 0.000 1.083 93 N HN 0.036 nan 8.380 nan 0.000 0.476 94 P HA -0.092 nan 4.420 nan 0.000 0.222 94 P C 1.044 178.334 177.300 -0.018 0.000 1.142 94 P CA 0.989 64.075 63.100 -0.024 0.000 0.788 94 P CB 0.296 31.979 31.700 -0.030 0.000 0.767 95 L N -2.532 118.680 121.223 -0.017 0.000 2.591 95 L HA 0.138 4.478 4.340 0.000 0.000 0.228 95 L C 1.870 178.735 176.870 -0.009 0.000 1.133 95 L CA 0.469 55.301 54.840 -0.012 0.000 0.880 95 L CB -0.334 41.718 42.059 -0.012 0.000 1.033 95 L HN -0.016 nan 8.230 nan 0.000 0.450 96 A N -1.266 121.549 122.820 -0.009 0.000 2.066 96 A HA 0.126 4.446 4.320 0.000 0.000 0.198 96 A C 1.132 178.713 177.584 -0.005 0.000 1.405 96 A CA 0.188 52.221 52.037 -0.006 0.000 0.973 96 A CB 0.082 19.079 19.000 -0.005 0.000 1.026 96 A HN 0.271 nan 8.150 nan 0.000 0.474 97 S N 1.210 116.906 115.700 -0.007 0.000 2.544 97 S HA 0.472 4.942 4.470 0.000 0.000 0.290 97 S C 0.369 174.966 174.600 -0.004 0.000 1.276 97 S CA -0.040 58.157 58.200 -0.005 0.000 1.075 97 S CB 0.489 63.685 63.200 -0.006 0.000 0.849 97 S HN 1.163 nan 8.310 nan 0.000 0.494 98 A N 4.856 127.675 122.820 -0.003 0.000 2.401 98 A HA 0.582 4.902 4.320 0.000 0.000 0.259 98 A C -2.300 175.283 177.584 -0.002 0.000 1.103 98 A CA -1.822 50.214 52.037 -0.002 0.000 0.789 98 A CB -0.406 18.593 19.000 -0.001 0.000 1.035 98 A HN 0.669 nan 8.150 nan 0.000 0.491 99 P HA 0.309 nan 4.420 nan 0.000 0.268 99 P C 1.069 178.368 177.300 -0.002 0.000 1.204 99 P CA 1.716 64.815 63.100 -0.002 0.000 0.768 99 P CB 0.893 32.591 31.700 -0.003 0.000 0.842 100 G N 1.404 110.203 108.800 -0.002 0.000 2.284 100 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 100 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 100 G C 0.328 175.227 174.900 -0.001 0.000 1.009 100 G CA 0.215 45.315 45.100 -0.001 0.000 0.625 100 G HN 0.811 nan 8.290 nan 0.000 0.501 101 T N -0.648 113.906 114.554 -0.001 0.000 2.918 101 T HA 0.709 5.059 4.350 0.000 0.000 0.283 101 T C 1.723 176.421 174.700 -0.002 0.000 1.001 101 T CA -0.073 62.026 62.100 -0.002 0.000 1.041 101 T CB 1.747 70.613 68.868 -0.002 0.000 1.028 101 T HN 0.264 nan 8.240 nan 0.000 0.511 102 I N 0.807 121.375 120.570 -0.002 0.000 2.151 102 I HA -0.210 3.960 4.170 0.000 0.000 0.243 102 I C 3.055 179.173 176.117 0.003 0.000 1.080 102 I CA 1.573 62.873 61.300 -0.000 0.000 1.339 102 I CB -0.304 37.695 38.000 -0.000 0.000 1.039 102 I HN 0.691 nan 8.210 nan 0.000 0.409 103 R N 0.322 120.824 120.500 0.003 0.000 2.115 103 R HA -0.048 4.292 4.340 0.000 0.000 0.226 103 R C 2.426 178.726 176.300 -0.001 0.000 1.100 103 R CA 1.142 57.244 56.100 0.003 0.000 0.980 103 R CB -0.615 29.688 30.300 0.004 0.000 0.875 103 R HN 0.468 nan 8.270 nan 0.000 0.445 104 G N 1.093 109.892 108.800 -0.002 0.000 2.422 104 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 104 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 104 G C 0.847 175.745 174.900 -0.003 0.000 1.146 104 G CA 1.011 46.108 45.100 -0.003 0.000 0.769 104 G HN 0.213 nan 8.290 nan 0.000 0.547 105 D N -0.307 120.092 120.400 -0.002 0.000 2.240 105 D HA 0.110 4.750 4.640 0.000 0.000 0.206 105 D C 2.392 178.691 176.300 -0.002 0.000 0.963 105 D CA 0.430 54.429 54.000 -0.002 0.000 0.863 105 D CB 0.282 41.081 40.800 -0.002 0.000 0.973 105 D HN 0.339 nan 8.370 nan 0.000 0.501 106 L N -0.520 120.703 121.223 -0.001 0.000 2.749 106 L HA 0.384 4.724 4.340 0.000 0.000 0.242 106 L C 0.736 177.607 176.870 0.001 0.000 1.103 106 L CA -0.129 54.711 54.840 0.001 0.000 0.906 106 L CB 0.575 42.636 42.059 0.003 0.000 1.228 106 L HN -0.167 nan 8.230 nan 0.000 0.517 107 A N 0.001 122.820 122.820 -0.001 0.000 2.320 107 A HA 0.506 4.827 4.320 0.000 0.000 0.334 107 A C -0.123 177.452 177.584 -0.015 0.000 1.147 107 A CA -0.340 51.694 52.037 -0.006 0.000 0.820 107 A CB 0.798 19.796 19.000 -0.003 0.000 1.218 107 A HN 0.238 nan 8.150 nan 0.000 0.482 108 N N -0.179 118.505 118.700 -0.025 0.000 2.547 108 N HA 0.223 4.963 4.740 0.000 0.000 0.285 108 N C -1.726 173.756 175.510 -0.046 0.000 1.600 108 N CA 0.080 53.112 53.050 -0.030 0.000 0.872 108 N CB 0.369 38.842 38.487 -0.024 0.000 1.412 108 N HN 0.764 nan 8.380 nan 0.000 0.489 109 D N -0.217 120.148 120.400 -0.059 0.000 2.787 109 D HA 0.091 4.731 4.640 0.000 0.000 0.215 109 D C 0.261 176.501 176.300 -0.099 0.000 1.246 109 D CA -0.608 53.341 54.000 -0.086 0.000 0.798 109 D CB 1.329 42.060 40.800 -0.115 0.000 1.649 109 D HN -0.036 nan 8.370 nan 0.000 0.507 110 I N 3.138 123.644 120.570 -0.107 0.000 2.493 110 I HA 0.009 4.179 4.170 0.000 0.000 0.254 110 I C 1.863 177.880 176.117 -0.166 0.000 1.160 110 I CA 1.362 62.588 61.300 -0.124 0.000 1.445 110 I CB -0.057 37.867 38.000 -0.127 0.000 1.086 110 I HN 0.474 nan 8.210 nan 0.000 0.433 111 R N 0.628 121.008 120.500 -0.199 0.000 2.039 111 R HA 0.097 4.437 4.340 0.000 0.000 0.218 111 R C 0.525 176.638 176.300 -0.311 0.000 1.220 111 R CA 0.251 56.200 56.100 -0.252 0.000 0.993 111 R CB -0.192 29.931 30.300 -0.295 0.000 0.881 111 R HN 0.269 nan 8.270 nan 0.000 0.450 112 E N 2.516 122.427 120.200 -0.482 0.000 1.774 112 E HA -0.021 4.329 4.350 0.000 0.000 0.265 112 E C -0.771 175.756 176.600 -0.121 0.000 1.207 112 E CA -0.050 56.049 56.400 -0.502 0.000 1.054 112 E CB 0.079 29.463 29.700 -0.526 0.000 1.074 112 E HN 0.426 nan 8.360 nan 0.000 0.433 113 N N 3.318 122.025 118.700 0.011 0.000 2.416 113 N HA 0.109 4.849 4.740 0.000 0.000 0.267 113 N C 0.596 176.165 175.510 0.098 0.000 1.294 113 N CA -0.352 52.722 53.050 0.040 0.000 0.891 113 N CB 0.037 38.536 38.487 0.020 0.000 1.238 113 N HN 0.420 nan 8.380 nan 0.000 0.508 114 L N -2.055 119.259 121.223 0.152 0.000 3.888 114 L HA -0.300 4.040 4.340 0.000 0.000 0.362 114 L C 0.180 177.128 176.870 0.131 0.000 0.963 114 L CA 1.790 56.711 54.840 0.135 0.000 2.926 114 L CB -1.093 41.009 42.059 0.073 0.000 0.851 114 L HN 0.464 nan 8.230 nan 0.000 0.728 115 I N -1.371 119.275 120.570 0.126 0.000 2.769 115 I HA 0.505 4.675 4.170 0.000 0.000 0.298 115 I C -0.515 175.705 176.117 0.170 0.000 1.128 115 I CA -0.682 60.688 61.300 0.117 0.000 1.031 115 I CB 2.102 40.142 38.000 0.066 0.000 1.235 115 I HN 0.178 nan 8.210 nan 0.000 0.423 116 H N 5.754 124.869 119.070 0.076 0.000 2.616 116 H HA 0.888 5.444 4.556 0.000 0.000 0.353 116 H C -1.359 174.019 175.328 0.082 0.000 1.170 116 H CA -0.265 55.851 56.048 0.113 0.000 1.212 116 H CB 1.989 31.834 29.762 0.139 0.000 1.653 116 H HN 0.726 nan 8.280 nan 0.000 0.537 117 A N 2.446 124.802 122.820 -0.774 0.000 2.512 117 A HA 0.396 4.716 4.320 0.000 0.000 0.294 117 A C -0.798 176.510 177.584 -0.461 0.000 1.054 117 A CA -0.647 51.138 52.037 -0.420 0.000 0.756 117 A CB 0.858 19.745 19.000 -0.189 0.000 1.293 117 A HN 0.741 nan 8.150 nan 0.000 0.395 118 S N 1.479 117.082 115.700 -0.162 0.000 2.573 118 S HA 0.094 4.564 4.470 0.000 0.000 0.297 118 S C 0.906 175.488 174.600 -0.030 0.000 1.280 118 S CA 0.966 59.166 58.200 -0.001 0.000 1.061 118 S CB 0.427 63.678 63.200 0.086 0.000 0.812 118 S HN 0.848 nan 8.310 nan 0.000 0.500 119 D N -0.053 120.356 120.400 0.015 0.000 2.367 119 D HA 0.093 4.733 4.640 0.000 0.000 0.207 119 D C 0.633 176.947 176.300 0.022 0.000 1.034 119 D CA 0.224 54.233 54.000 0.015 0.000 0.861 119 D CB 0.037 40.861 40.800 0.041 0.000 0.943 119 D HN 0.456 nan 8.370 nan 0.000 0.515 120 S N -1.729 113.991 115.700 0.033 0.000 2.643 120 S HA 0.315 4.785 4.470 0.000 0.000 0.270 120 S C 0.449 175.071 174.600 0.037 0.000 1.166 120 S CA -0.852 57.366 58.200 0.031 0.000 0.815 120 S CB 1.465 64.684 63.200 0.033 0.000 1.139 120 S HN -0.133 nan 8.310 nan 0.000 0.472 121 E N 0.671 120.891 120.200 0.033 0.000 2.051 121 E HA -0.146 4.204 4.350 0.000 0.000 0.192 121 E C 0.848 177.474 176.600 0.043 0.000 0.991 121 E CA 1.689 58.111 56.400 0.037 0.000 0.799 121 E CB -0.199 29.520 29.700 0.031 0.000 0.748 121 E HN 0.634 nan 8.360 nan 0.000 0.449 122 D N 0.151 120.575 120.400 0.040 0.000 2.183 122 D HA -0.093 4.547 4.640 0.000 0.000 0.203 122 D C 1.999 178.331 176.300 0.052 0.000 0.969 122 D CA 0.620 54.645 54.000 0.041 0.000 0.842 122 D CB -0.111 40.708 40.800 0.032 0.000 0.957 122 D HN -0.015 nan 8.370 nan 0.000 0.484 123 S N 0.436 116.170 115.700 0.057 0.000 2.383 123 S HA -0.096 4.374 4.470 0.000 0.000 0.227 123 S C 2.058 176.718 174.600 0.100 0.000 1.026 123 S CA 1.228 59.472 58.200 0.074 0.000 0.981 123 S CB 0.010 63.257 63.200 0.078 0.000 0.818 123 S HN 0.286 nan 8.310 nan 0.000 0.472 124 A N 0.568 123.445 122.820 0.095 0.000 1.897 124 A HA 0.047 4.367 4.320 0.000 0.000 0.215 124 A C 2.274 179.932 177.584 0.123 0.000 1.181 124 A CA 1.470 53.577 52.037 0.116 0.000 0.620 124 A CB -0.888 18.163 19.000 0.085 0.000 0.821 124 A HN 0.414 nan 8.150 nan 0.000 0.443 125 V N 0.664 120.634 119.914 0.093 0.000 2.407 125 V HA -0.234 3.886 4.120 0.000 0.000 0.248 125 V C 2.401 178.554 176.094 0.098 0.000 1.055 125 V CA 2.365 64.718 62.300 0.088 0.000 1.049 125 V CB -0.692 31.169 31.823 0.063 0.000 0.662 125 V HN 0.609 nan 8.190 nan 0.000 0.455 126 D N 0.209 120.663 120.400 0.089 0.000 2.084 126 D HA -0.172 4.468 4.640 0.000 0.000 0.194 126 D C 2.212 178.581 176.300 0.115 0.000 0.990 126 D CA 1.624 55.671 54.000 0.079 0.000 0.826 126 D CB -0.019 40.815 40.800 0.057 0.000 0.971 126 D HN 0.575 nan 8.370 nan 0.000 0.453 127 E N -0.295 120.008 120.200 0.172 0.000 2.152 127 E HA -0.047 4.303 4.350 0.000 0.000 0.192 127 E C 2.421 179.263 176.600 0.402 0.000 0.983 127 E CA 0.280 56.858 56.400 0.297 0.000 0.818 127 E CB 0.120 30.043 29.700 0.370 0.000 0.758 127 E HN 0.371 nan 8.360 nan 0.000 0.467 128 I N 1.325 122.092 120.570 0.328 0.000 2.286 128 I HA -0.261 3.909 4.170 0.000 0.000 0.248 128 I C 2.594 178.939 176.117 0.379 0.000 1.115 128 I CA 1.316 62.855 61.300 0.398 0.000 1.392 128 I CB -0.297 37.851 38.000 0.245 0.000 1.065 128 I HN 0.138 nan 8.210 nan 0.000 0.418 129 S N 0.620 116.454 115.700 0.224 0.000 2.461 129 S HA -0.021 4.449 4.470 0.000 0.000 0.228 129 S C 1.876 176.527 174.600 0.085 0.000 1.005 129 S CA 0.423 58.715 58.200 0.154 0.000 0.942 129 S CB -0.495 62.761 63.200 0.094 0.000 0.776 129 S HN 0.373 nan 8.310 nan 0.000 0.514 130 I N -0.128 120.464 120.570 0.036 0.000 2.133 130 I HA -0.058 4.112 4.170 0.000 0.000 0.238 130 I C 2.205 178.146 176.117 -0.294 0.000 1.074 130 I CA 1.416 62.601 61.300 -0.192 0.000 1.342 130 I CB -0.344 37.451 38.000 -0.342 0.000 1.053 130 I HN 0.340 nan 8.210 nan 0.000 0.404 131 W N -0.213 121.036 121.300 -0.084 0.000 2.584 131 W HA 0.003 4.663 4.660 0.000 0.000 0.264 131 W C 0.386 176.598 176.519 -0.512 0.000 1.264 131 W CA 0.124 57.283 57.345 -0.310 0.000 1.306 131 W CB -0.029 29.177 29.460 -0.423 0.000 1.110 131 W HN -0.085 nan 8.180 nan 0.000 0.606 132 F N 0.382 120.499 119.950 0.277 0.000 2.660 132 F HA 0.360 4.888 4.527 0.000 0.000 0.352 132 F C -2.315 173.553 175.800 0.113 0.000 1.257 132 F CA -2.330 55.783 58.000 0.190 0.000 1.200 132 F CB -0.109 38.992 39.000 0.167 0.000 1.473 132 F HN -0.383 nan 8.300 nan 0.000 0.561 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.168 63.100 0.113 0.000 0.800 133 P CB 0.000 31.732 31.700 0.053 0.000 0.726