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 3aec_1_C DATA FIRST_RESID 6 DATA SEQUENCE TTAKEEMERF WNKNLGSNRP LSPHITIYRW SLPMAMSICH RGTGIALSAG DATA SEQUENCE VSLFGLSALL LPGNFESHLE LVKSLCLGPT LIYTAKFGIV FPLMYHTWNG DATA SEQUENCE IRHLIWDLGK GLTIPQLTQS GVVVLILTVL SSVGLAAM 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.704 174.700 0.007 0.000 1.109 6 T CA 0.000 62.105 62.100 0.008 0.000 1.349 6 T CB 0.000 68.873 68.868 0.007 0.000 0.612 7 T N 1.451 116.011 114.554 0.009 0.000 2.864 7 T HA 0.813 5.163 4.350 -0.001 0.000 0.276 7 T C 1.853 176.557 174.700 0.006 0.000 1.006 7 T CA 0.064 62.169 62.100 0.008 0.000 0.970 7 T CB 0.698 69.573 68.868 0.010 0.000 1.420 7 T HN 0.920 nan 8.240 nan 0.000 0.601 8 A N 1.073 123.896 122.820 0.005 0.000 1.855 8 A HA 0.018 4.338 4.320 -0.001 0.000 0.215 8 A C 2.020 179.608 177.584 0.007 0.000 1.191 8 A CA 1.775 53.812 52.037 0.001 0.000 0.613 8 A CB -0.888 18.112 19.000 -0.000 0.000 0.829 8 A HN 0.910 nan 8.150 nan 0.000 0.442 9 K N 0.241 120.653 120.400 0.019 0.000 2.404 9 K HA 0.239 4.558 4.320 -0.001 0.000 0.194 9 K C 1.129 177.759 176.600 0.051 0.000 1.023 9 K CA 0.927 57.236 56.287 0.037 0.000 1.094 9 K CB 0.072 32.596 32.500 0.040 0.000 0.841 9 K HN 0.541 nan 8.250 nan 0.000 0.523 10 E N 1.508 121.731 120.200 0.038 0.000 2.216 10 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 10 E C 1.317 177.946 176.600 0.048 0.000 0.988 10 E CA 0.687 57.113 56.400 0.044 0.000 0.834 10 E CB 0.113 29.831 29.700 0.031 0.000 0.772 10 E HN 0.468 nan 8.360 nan 0.000 0.479 11 E N 0.231 120.450 120.200 0.033 0.000 2.152 11 E HA -0.132 4.217 4.350 -0.001 0.000 0.192 11 E C 1.977 178.602 176.600 0.042 0.000 0.983 11 E CA 0.783 57.198 56.400 0.026 0.000 0.818 11 E CB 0.042 29.739 29.700 -0.006 0.000 0.758 11 E HN 0.256 nan 8.360 nan 0.000 0.467 12 M N 0.455 120.082 119.600 0.046 0.000 2.132 12 M HA -0.144 4.335 4.480 -0.001 0.000 0.263 12 M C 2.169 178.614 176.300 0.242 0.000 1.065 12 M CA 1.116 56.467 55.300 0.086 0.000 1.122 12 M CB 0.013 32.691 32.600 0.130 0.000 1.365 12 M HN -0.030 nan 8.290 nan 0.000 0.411 13 E N 0.575 120.901 120.200 0.210 0.000 2.058 13 E HA -0.174 4.176 4.350 -0.001 0.000 0.194 13 E C 2.027 178.741 176.600 0.191 0.000 0.997 13 E CA 1.420 57.955 56.400 0.224 0.000 0.801 13 E CB -0.160 29.622 29.700 0.136 0.000 0.746 13 E HN 0.501 nan 8.360 nan 0.000 0.450 14 R N -0.586 119.989 120.500 0.124 0.000 2.235 14 R HA -0.061 4.279 4.340 -0.001 0.000 0.213 14 R C 2.165 178.500 176.300 0.058 0.000 1.059 14 R CA 0.486 56.633 56.100 0.079 0.000 0.997 14 R CB -0.234 30.098 30.300 0.052 0.000 0.884 14 R HN 0.132 nan 8.270 nan 0.000 0.462 15 F N -0.357 119.526 119.950 -0.111 0.000 2.128 15 F HA -0.152 4.374 4.527 -0.001 0.000 0.295 15 F C 1.385 177.022 175.800 -0.273 0.000 1.100 15 F CA 1.349 59.185 58.000 -0.273 0.000 1.260 15 F CB -0.114 38.600 39.000 -0.476 0.000 1.009 15 F HN -0.045 nan 8.300 nan 0.000 0.476 16 W N 0.583 121.950 121.300 0.112 0.000 2.476 16 W HA -0.063 4.597 4.660 -0.000 0.000 0.281 16 W C 2.000 178.487 176.519 -0.053 0.000 1.230 16 W CA 0.468 57.818 57.345 0.008 0.000 1.287 16 W CB -0.450 29.075 29.460 0.109 0.000 1.108 16 W HN -0.094 nan 8.180 nan 0.000 0.567 17 N N 0.483 119.288 118.700 0.176 0.000 2.512 17 N HA -0.089 4.650 4.740 -0.001 0.000 0.183 17 N C 1.432 176.951 175.510 0.014 0.000 1.073 17 N CA 1.000 54.103 53.050 0.089 0.000 0.911 17 N CB -0.110 38.424 38.487 0.079 0.000 0.964 17 N HN 0.328 nan 8.380 nan 0.000 0.447 18 K N 0.514 120.883 120.400 -0.053 0.000 2.172 18 K HA 0.136 4.455 4.320 -0.001 0.000 0.203 18 K C 1.325 177.841 176.600 -0.140 0.000 1.040 18 K CA 0.214 56.441 56.287 -0.101 0.000 0.974 18 K CB 0.266 32.684 32.500 -0.136 0.000 0.857 18 K HN -0.053 nan 8.250 nan 0.000 0.464 19 N N 1.217 119.760 118.700 -0.261 0.000 2.216 19 N HA -0.086 4.653 4.740 -0.001 0.000 0.183 19 N C 1.952 177.408 175.510 -0.090 0.000 1.017 19 N CA 0.897 53.787 53.050 -0.266 0.000 0.861 19 N CB -0.000 38.142 38.487 -0.575 0.000 0.986 19 N HN 0.165 nan 8.380 nan 0.000 0.428 20 L N 0.145 121.372 121.223 0.007 0.000 2.141 20 L HA -0.007 4.332 4.340 -0.001 0.000 0.209 20 L C 1.718 178.604 176.870 0.027 0.000 1.094 20 L CA 0.820 55.701 54.840 0.068 0.000 0.763 20 L CB -0.290 41.849 42.059 0.132 0.000 0.908 20 L HN 0.128 nan 8.230 nan 0.000 0.437 21 G N -0.713 108.093 108.800 0.009 0.000 3.678 21 G HA2 0.251 4.210 3.960 -0.001 0.000 0.287 21 G HA3 0.251 4.210 3.960 -0.001 0.000 0.287 21 G C 0.098 174.990 174.900 -0.013 0.000 1.280 21 G CA 0.284 45.385 45.100 0.001 0.000 1.118 21 G HN 0.314 nan 8.290 nan 0.000 0.563 22 S N -0.774 114.914 115.700 -0.020 0.000 2.697 22 S HA 0.366 4.836 4.470 -0.001 0.000 0.289 22 S C 0.481 175.070 174.600 -0.017 0.000 1.149 22 S CA -0.797 57.387 58.200 -0.027 0.000 0.850 22 S CB 1.530 64.700 63.200 -0.050 0.000 1.151 22 S HN 0.124 nan 8.310 nan 0.000 0.491 23 N N 0.149 118.839 118.700 -0.016 0.000 2.313 23 N HA 0.034 4.773 4.740 -0.001 0.000 0.207 23 N C -0.300 175.204 175.510 -0.009 0.000 1.141 23 N CA -0.358 52.687 53.050 -0.008 0.000 0.830 23 N CB -0.343 38.141 38.487 -0.006 0.000 1.008 23 N HN 0.481 nan 8.380 nan 0.000 0.481 24 R N 1.948 122.437 120.500 -0.020 0.000 2.370 24 R HA 0.239 4.578 4.340 -0.001 0.000 0.309 24 R C -1.912 174.386 176.300 -0.003 0.000 1.059 24 R CA -1.003 55.085 56.100 -0.021 0.000 0.981 24 R CB 0.344 30.615 30.300 -0.048 0.000 0.972 24 R HN 0.286 nan 8.270 nan 0.000 0.437 25 P HA 0.202 nan 4.420 nan 0.000 0.284 25 P C -0.608 176.716 177.300 0.039 0.000 1.258 25 P CA -0.566 62.550 63.100 0.026 0.000 0.824 25 P CB 0.928 32.643 31.700 0.025 0.000 1.038 26 L N 1.340 122.601 121.223 0.064 0.000 2.371 26 L HA 0.194 4.533 4.340 -0.001 0.000 0.272 26 L C 1.071 178.000 176.870 0.099 0.000 1.124 26 L CA -0.394 54.498 54.840 0.088 0.000 0.816 26 L CB 0.614 42.745 42.059 0.120 0.000 1.129 26 L HN 0.499 nan 8.230 nan 0.000 0.448 27 S N 2.947 118.706 115.700 0.098 0.000 2.562 27 S HA 0.293 4.763 4.470 -0.001 0.000 0.281 27 S C -2.243 172.447 174.600 0.150 0.000 1.333 27 S CA -1.314 56.943 58.200 0.094 0.000 1.052 27 S CB 0.185 63.431 63.200 0.076 0.000 0.884 27 S HN 0.392 nan 8.310 nan 0.000 0.506 28 P HA 0.129 nan 4.420 nan 0.000 0.268 28 P C 0.254 177.579 177.300 0.042 0.000 1.205 28 P CA -0.059 63.035 63.100 -0.010 0.000 0.771 28 P CB 0.450 32.120 31.700 -0.050 0.000 0.858 29 H N 4.069 123.140 119.070 0.001 0.000 2.607 29 H HA 0.094 4.649 4.556 -0.001 0.000 0.293 29 H C 1.732 177.032 175.328 -0.047 0.000 1.262 29 H CA 0.228 56.259 56.048 -0.030 0.000 1.854 29 H CB -0.754 28.985 29.762 -0.039 0.000 1.508 29 H HN 0.268 nan 8.280 nan 0.000 0.613 30 I N 1.071 121.615 120.570 -0.044 0.000 2.830 30 I HA -0.044 4.126 4.170 -0.001 0.000 0.263 30 I C 1.341 177.367 176.117 -0.152 0.000 1.230 30 I CA 1.089 62.320 61.300 -0.114 0.000 1.480 30 I CB -1.441 36.557 38.000 -0.003 0.000 1.095 30 I HN 0.080 nan 8.210 nan 0.000 0.455 31 T N 2.945 117.400 114.554 -0.165 0.000 2.881 31 T HA -0.050 4.299 4.350 -0.001 0.000 0.270 31 T C 1.768 176.421 174.700 -0.077 0.000 1.068 31 T CA 2.187 64.223 62.100 -0.107 0.000 1.131 31 T CB -0.276 68.506 68.868 -0.143 0.000 0.871 31 T HN 0.688 nan 8.240 nan 0.000 0.479 32 I N -4.406 116.113 120.570 -0.086 0.000 4.624 32 I HA 0.417 4.587 4.170 -0.001 0.000 0.327 32 I C 0.327 176.383 176.117 -0.102 0.000 1.295 32 I CA -0.899 60.362 61.300 -0.066 0.000 1.267 32 I CB -0.202 37.782 38.000 -0.027 0.000 1.249 32 I HN -0.113 nan 8.210 nan 0.000 0.440 33 Y N 4.170 124.317 120.300 -0.255 0.000 2.544 33 Y HA 0.273 4.822 4.550 -0.001 0.000 0.330 33 Y C 1.032 176.670 175.900 -0.437 0.000 1.136 33 Y CA -0.234 57.697 58.100 -0.281 0.000 1.417 33 Y CB 0.393 38.702 38.460 -0.251 0.000 1.229 33 Y HN 0.149 nan 8.280 nan 0.000 0.532 34 R N 5.690 125.825 120.500 -0.608 0.000 2.522 34 R HA -0.022 4.317 4.340 -0.001 0.000 0.284 34 R C -1.131 175.004 176.300 -0.276 0.000 1.032 34 R CA -0.221 55.636 56.100 -0.404 0.000 1.049 34 R CB 0.279 30.392 30.300 -0.310 0.000 0.956 34 R HN 0.766 nan 8.270 nan 0.000 0.422 35 W N 4.025 125.337 121.300 0.019 0.000 2.381 35 W HA 0.057 4.717 4.660 -0.000 0.000 0.321 35 W C 0.506 177.056 176.519 0.051 0.000 1.407 35 W CA -0.236 57.149 57.345 0.067 0.000 1.274 35 W CB 0.591 30.088 29.460 0.061 0.000 1.310 35 W HN 0.504 nan 8.180 nan 0.000 0.551 36 S N 2.897 118.778 115.700 0.301 0.000 2.578 36 S HA 0.352 4.821 4.470 -0.001 0.000 0.301 36 S C 0.329 175.057 174.600 0.213 0.000 1.091 36 S CA -0.990 57.331 58.200 0.201 0.000 1.032 36 S CB 1.870 65.157 63.200 0.145 0.000 1.064 36 S HN 0.536 nan 8.310 nan 0.000 0.508 37 L N 1.848 123.166 121.223 0.158 0.000 2.012 37 L HA 0.129 4.469 4.340 -0.001 0.000 0.210 37 L C -1.134 175.836 176.870 0.166 0.000 1.073 37 L CA 1.909 56.840 54.840 0.151 0.000 0.748 37 L CB -1.458 40.671 42.059 0.117 0.000 0.891 37 L HN 0.552 nan 8.230 nan 0.000 0.431 38 P HA -0.173 nan 4.420 nan 0.000 0.218 38 P C 1.956 179.360 177.300 0.173 0.000 1.149 38 P CA 1.481 64.667 63.100 0.145 0.000 0.817 38 P CB -0.202 31.539 31.700 0.067 0.000 0.785 39 M N -0.404 119.308 119.600 0.186 0.000 2.077 39 M HA -0.128 4.352 4.480 -0.001 0.000 0.261 39 M C 1.932 178.392 176.300 0.268 0.000 1.070 39 M CA 2.261 57.694 55.300 0.222 0.000 1.125 39 M CB -0.593 32.160 32.600 0.254 0.000 1.339 39 M HN -0.087 nan 8.290 nan 0.000 0.409 40 A N 0.253 123.243 122.820 0.283 0.000 2.019 40 A HA -0.160 4.160 4.320 -0.001 0.000 0.219 40 A C 2.000 179.720 177.584 0.227 0.000 1.164 40 A CA 1.541 53.722 52.037 0.240 0.000 0.644 40 A CB -0.662 18.442 19.000 0.174 0.000 0.805 40 A HN 0.651 nan 8.150 nan 0.000 0.449 41 M N -1.331 118.426 119.600 0.261 0.000 2.319 41 M HA -0.058 4.422 4.480 -0.001 0.000 0.265 41 M C 2.351 178.887 176.300 0.393 0.000 1.068 41 M CA 1.267 56.776 55.300 0.349 0.000 1.118 41 M CB -0.086 32.694 32.600 0.299 0.000 1.395 41 M HN 0.476 nan 8.290 nan 0.000 0.435 42 S N 0.640 116.540 115.700 0.333 0.000 2.414 42 S HA 0.033 4.502 4.470 -0.001 0.000 0.227 42 S C 1.660 176.454 174.600 0.323 0.000 1.022 42 S CA 0.581 58.996 58.200 0.359 0.000 0.958 42 S CB -0.103 63.279 63.200 0.303 0.000 0.797 42 S HN 0.352 nan 8.310 nan 0.000 0.493 43 I N 0.697 121.428 120.570 0.268 0.000 2.252 43 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 43 I C 2.378 178.615 176.117 0.201 0.000 1.102 43 I CA 0.819 62.249 61.300 0.215 0.000 1.385 43 I CB -0.501 37.614 38.000 0.192 0.000 1.064 43 I HN 0.369 nan 8.210 nan 0.000 0.414 44 C N -0.238 119.190 119.300 0.215 0.000 2.422 44 C HA -0.196 4.263 4.460 -0.001 0.000 0.279 44 C C 2.799 177.970 174.990 0.302 0.000 1.305 44 C CA 1.044 60.151 59.018 0.147 0.000 1.757 44 C CB -1.397 26.324 27.740 -0.032 0.000 1.962 44 C HN 0.530 nan 8.230 nan 0.000 0.499 45 H N 0.194 119.491 119.070 0.378 0.000 2.457 45 H HA -0.070 4.486 4.556 -0.001 0.000 0.294 45 H C 2.378 177.871 175.328 0.275 0.000 1.064 45 H CA 1.526 57.798 56.048 0.373 0.000 1.330 45 H CB 0.013 29.928 29.762 0.255 0.000 1.395 45 H HN 0.235 nan 8.280 nan 0.000 0.541 46 R N -0.594 120.065 120.500 0.264 0.000 2.075 46 R HA 0.048 4.388 4.340 -0.001 0.000 0.226 46 R C 2.575 178.916 176.300 0.068 0.000 1.114 46 R CA 1.141 57.330 56.100 0.148 0.000 0.972 46 R CB -0.640 29.745 30.300 0.141 0.000 0.869 46 R HN 0.426 nan 8.270 nan 0.000 0.437 47 G N -0.822 108.022 108.800 0.074 0.000 2.446 47 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 47 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 47 G C 1.384 176.270 174.900 -0.023 0.000 1.168 47 G CA 1.457 46.571 45.100 0.023 0.000 0.771 47 G HN 0.522 nan 8.290 nan 0.000 0.551 48 T N -1.231 113.312 114.554 -0.019 0.000 2.915 48 T HA 0.116 4.465 4.350 -0.001 0.000 0.269 48 T C 2.379 176.904 174.700 -0.292 0.000 1.071 48 T CA 1.444 63.489 62.100 -0.091 0.000 1.132 48 T CB -0.304 68.581 68.868 0.028 0.000 0.878 48 T HN 0.240 nan 8.240 nan 0.000 0.479 49 G N 1.581 110.200 108.800 -0.301 0.000 2.394 49 G HA2 0.015 3.975 3.960 -0.001 0.000 0.214 49 G HA3 0.015 3.975 3.960 -0.001 0.000 0.214 49 G C 1.488 176.263 174.900 -0.208 0.000 1.176 49 G CA 0.563 45.426 45.100 -0.395 0.000 0.786 49 G HN 0.551 nan 8.290 nan 0.000 0.533 50 I N 1.399 121.904 120.570 -0.107 0.000 2.252 50 I HA -0.103 4.066 4.170 -0.001 0.000 0.245 50 I C 3.237 179.310 176.117 -0.072 0.000 1.102 50 I CA 0.938 62.199 61.300 -0.065 0.000 1.385 50 I CB -0.120 37.864 38.000 -0.026 0.000 1.064 50 I HN 0.227 nan 8.210 nan 0.000 0.414 51 A N 0.553 123.325 122.820 -0.081 0.000 1.898 51 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 51 A C 2.139 179.670 177.584 -0.088 0.000 1.181 51 A CA 1.402 53.398 52.037 -0.068 0.000 0.620 51 A CB -0.617 18.349 19.000 -0.057 0.000 0.819 51 A HN 0.275 nan 8.150 nan 0.000 0.442 52 L N -0.563 120.574 121.223 -0.143 0.000 2.072 52 L HA -0.053 4.287 4.340 -0.001 0.000 0.205 52 L C 2.799 179.594 176.870 -0.125 0.000 1.079 52 L CA 2.092 56.838 54.840 -0.156 0.000 0.752 52 L CB -0.828 41.083 42.059 -0.247 0.000 0.906 52 L HN 0.409 nan 8.230 nan 0.000 0.436 53 S N -0.928 114.697 115.700 -0.124 0.000 2.382 53 S HA -0.136 4.333 4.470 -0.001 0.000 0.228 53 S C 2.120 176.692 174.600 -0.048 0.000 1.027 53 S CA 1.097 59.248 58.200 -0.083 0.000 0.991 53 S CB -0.127 63.028 63.200 -0.075 0.000 0.823 53 S HN 0.429 nan 8.310 nan 0.000 0.469 54 A N 0.525 123.319 122.820 -0.043 0.000 2.014 54 A HA 0.229 4.549 4.320 -0.001 0.000 0.218 54 A C 2.223 179.803 177.584 -0.006 0.000 1.163 54 A CA 1.460 53.486 52.037 -0.020 0.000 0.652 54 A CB -1.295 17.694 19.000 -0.018 0.000 0.808 54 A HN 0.599 nan 8.150 nan 0.000 0.449 55 G N -0.470 108.318 108.800 -0.021 0.000 2.404 55 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.215 55 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.215 55 G C 1.454 176.369 174.900 0.024 0.000 1.174 55 G CA 1.214 46.311 45.100 -0.004 0.000 0.780 55 G HN 0.294 nan 8.290 nan 0.000 0.537 56 V N 1.103 121.010 119.914 -0.011 0.000 2.427 56 V HA -0.135 3.984 4.120 -0.001 0.000 0.248 56 V C 3.063 179.205 176.094 0.079 0.000 1.051 56 V CA 2.052 64.358 62.300 0.010 0.000 1.048 56 V CB -0.347 31.448 31.823 -0.046 0.000 0.666 56 V HN 0.328 nan 8.190 nan 0.000 0.456 57 S N 0.184 115.908 115.700 0.040 0.000 2.383 57 S HA -0.087 4.383 4.470 -0.001 0.000 0.227 57 S C 1.743 176.373 174.600 0.050 0.000 1.026 57 S CA 1.157 59.380 58.200 0.038 0.000 0.981 57 S CB -0.273 62.935 63.200 0.013 0.000 0.818 57 S HN 0.361 nan 8.310 nan 0.000 0.472 58 L N 0.077 121.337 121.223 0.061 0.000 2.478 58 L HA 0.209 4.549 4.340 -0.001 0.000 0.223 58 L C 1.521 178.441 176.870 0.084 0.000 1.140 58 L CA 0.949 55.821 54.840 0.055 0.000 0.842 58 L CB -0.610 41.477 42.059 0.047 0.000 0.953 58 L HN 0.276 nan 8.230 nan 0.000 0.452 59 F N -0.641 119.291 119.950 -0.030 0.000 2.262 59 F HA 0.158 4.684 4.527 -0.001 0.000 0.292 59 F C 2.195 177.972 175.800 -0.038 0.000 1.081 59 F CA 1.076 59.056 58.000 -0.032 0.000 1.355 59 F CB -0.286 38.692 39.000 -0.037 0.000 1.069 59 F HN 0.023 nan 8.300 nan 0.000 0.506 60 G N 0.291 109.155 108.800 0.107 0.000 2.394 60 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.215 60 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.215 60 G C 1.485 176.356 174.900 -0.049 0.000 1.165 60 G CA 0.753 45.863 45.100 0.017 0.000 0.784 60 G HN 0.278 nan 8.290 nan 0.000 0.535 61 L N 1.942 123.147 121.223 -0.030 0.000 2.093 61 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 61 L C 3.184 180.015 176.870 -0.066 0.000 1.085 61 L CA 1.976 56.795 54.840 -0.036 0.000 0.755 61 L CB -0.396 41.654 42.059 -0.017 0.000 0.904 61 L HN 0.382 nan 8.230 nan 0.000 0.435 62 S N -1.291 114.344 115.700 -0.108 0.000 2.453 62 S HA -0.047 4.422 4.470 -0.001 0.000 0.231 62 S C 2.047 176.536 174.600 -0.185 0.000 1.005 62 S CA 0.612 58.724 58.200 -0.147 0.000 0.949 62 S CB -0.494 62.590 63.200 -0.194 0.000 0.774 62 S HN 0.303 nan 8.310 nan 0.000 0.510 63 A N 1.319 124.010 122.820 -0.215 0.000 2.066 63 A HA 0.354 4.674 4.320 -0.001 0.000 0.218 63 A C 2.094 179.628 177.584 -0.083 0.000 1.157 63 A CA 0.746 52.674 52.037 -0.181 0.000 0.670 63 A CB -0.478 18.394 19.000 -0.213 0.000 0.804 63 A HN 0.549 nan 8.150 nan 0.000 0.453 64 L N -1.586 119.599 121.223 -0.064 0.000 2.463 64 L HA 0.185 4.524 4.340 -0.001 0.000 0.219 64 L C 2.009 178.867 176.870 -0.021 0.000 1.088 64 L CA 0.247 55.067 54.840 -0.033 0.000 0.849 64 L CB -0.012 42.031 42.059 -0.027 0.000 1.012 64 L HN 0.285 nan 8.230 nan 0.000 0.468 65 L N -0.945 120.263 121.223 -0.026 0.000 2.388 65 L HA 0.170 4.509 4.340 -0.001 0.000 0.209 65 L C 0.570 177.442 176.870 0.002 0.000 1.061 65 L CA 0.058 54.890 54.840 -0.012 0.000 0.834 65 L CB 0.321 42.371 42.059 -0.015 0.000 1.029 65 L HN 0.058 nan 8.230 nan 0.000 0.473 66 L N 1.918 123.144 121.223 0.006 0.000 2.326 66 L HA 0.306 4.646 4.340 -0.001 0.000 0.278 66 L C -1.900 175.029 176.870 0.097 0.000 1.092 66 L CA -1.824 53.051 54.840 0.058 0.000 0.810 66 L CB 0.734 42.841 42.059 0.080 0.000 1.153 66 L HN -0.086 nan 8.230 nan 0.000 0.439 67 P HA 0.356 nan 4.420 nan 0.000 0.276 67 P C -0.099 177.225 177.300 0.040 0.000 1.244 67 P CA 0.060 63.189 63.100 0.047 0.000 0.801 67 P CB 1.141 32.846 31.700 0.008 0.000 1.006 68 G N 1.270 110.076 108.800 0.010 0.000 2.758 68 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.686 68 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.686 68 G C -0.366 174.571 174.900 0.062 0.000 1.389 68 G CA -0.474 44.599 45.100 -0.044 0.000 0.845 68 G HN 0.998 nan 8.290 nan 0.000 0.572 69 N N -0.482 118.245 118.700 0.046 0.000 2.379 69 N HA 0.476 5.216 4.740 -0.001 0.000 0.260 69 N C 1.224 176.902 175.510 0.281 0.000 1.254 69 N CA -0.257 52.880 53.050 0.146 0.000 0.958 69 N CB 0.518 39.064 38.487 0.100 0.000 1.208 69 N HN 0.660 nan 8.380 nan 0.000 0.532 70 F N 0.209 120.248 119.950 0.147 0.000 2.234 70 F HA -0.023 4.504 4.527 -0.001 0.000 0.299 70 F C 1.970 177.851 175.800 0.135 0.000 1.087 70 F CA 1.340 59.437 58.000 0.162 0.000 1.340 70 F CB -0.047 38.999 39.000 0.077 0.000 1.031 70 F HN 0.617 nan 8.300 nan 0.000 0.500 71 E N -0.322 119.937 120.200 0.100 0.000 2.077 71 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 71 E C 2.320 178.866 176.600 -0.089 0.000 0.989 71 E CA 1.673 58.067 56.400 -0.010 0.000 0.800 71 E CB -0.308 29.422 29.700 0.049 0.000 0.746 71 E HN 0.488 nan 8.360 nan 0.000 0.452 72 S N -0.164 115.483 115.700 -0.088 0.000 2.453 72 S HA -0.129 4.341 4.470 -0.001 0.000 0.231 72 S C 1.562 176.029 174.600 -0.221 0.000 1.005 72 S CA 0.841 58.951 58.200 -0.151 0.000 0.949 72 S CB -0.343 62.752 63.200 -0.175 0.000 0.774 72 S HN 0.326 nan 8.310 nan 0.000 0.510 73 H N 0.844 119.808 119.070 -0.177 0.000 2.495 73 H HA 0.292 4.848 4.556 -0.001 0.000 0.287 73 H C 1.695 176.873 175.328 -0.250 0.000 1.033 73 H CA 1.273 57.197 56.048 -0.207 0.000 1.307 73 H CB -0.086 29.531 29.762 -0.240 0.000 1.401 73 H HN 0.311 nan 8.280 nan 0.000 0.555 74 L N 0.130 121.225 121.223 -0.213 0.000 2.446 74 L HA -0.031 4.309 4.340 -0.001 0.000 0.219 74 L C 1.648 178.458 176.870 -0.099 0.000 1.116 74 L CA 0.383 55.110 54.840 -0.188 0.000 0.844 74 L CB 0.145 42.058 42.059 -0.242 0.000 0.970 74 L HN 0.237 nan 8.230 nan 0.000 0.457 75 E N 0.641 120.785 120.200 -0.093 0.000 2.358 75 E HA -0.107 4.243 4.350 -0.001 0.000 0.195 75 E C 2.021 178.589 176.600 -0.052 0.000 1.010 75 E CA 0.847 57.209 56.400 -0.064 0.000 0.856 75 E CB 0.098 29.759 29.700 -0.065 0.000 0.795 75 E HN 0.499 nan 8.360 nan 0.000 0.504 76 L N -2.706 118.483 121.223 -0.055 0.000 2.307 76 L HA 0.092 4.432 4.340 -0.001 0.000 0.211 76 L C 2.063 178.919 176.870 -0.023 0.000 1.099 76 L CA 0.536 55.354 54.840 -0.037 0.000 0.816 76 L CB -0.759 41.279 42.059 -0.036 0.000 0.952 76 L HN -0.220 nan 8.230 nan 0.000 0.455 77 V N -0.052 119.846 119.914 -0.026 0.000 2.453 77 V HA -0.091 4.028 4.120 -0.001 0.000 0.247 77 V C 2.657 178.744 176.094 -0.011 0.000 1.048 77 V CA 1.438 63.729 62.300 -0.014 0.000 1.049 77 V CB -0.745 31.067 31.823 -0.018 0.000 0.672 77 V HN 0.396 nan 8.190 nan 0.000 0.457 78 K N 0.150 120.539 120.400 -0.018 0.000 2.155 78 K HA -0.006 4.314 4.320 -0.001 0.000 0.203 78 K C 2.421 179.015 176.600 -0.010 0.000 1.052 78 K CA 1.115 57.395 56.287 -0.011 0.000 0.948 78 K CB -0.315 32.176 32.500 -0.015 0.000 0.728 78 K HN 0.417 nan 8.250 nan 0.000 0.448 79 S N 1.214 116.905 115.700 -0.015 0.000 2.368 79 S HA -0.027 4.442 4.470 -0.001 0.000 0.225 79 S C 0.956 175.552 174.600 -0.008 0.000 1.030 79 S CA 0.526 58.719 58.200 -0.013 0.000 0.999 79 S CB -0.087 63.102 63.200 -0.018 0.000 0.844 79 S HN 0.206 nan 8.310 nan 0.000 0.459 80 L N 3.643 124.863 121.223 -0.006 0.000 2.515 80 L HA 0.110 4.449 4.340 -0.001 0.000 0.281 80 L C 0.570 177.441 176.870 0.002 0.000 1.131 80 L CA -0.845 53.995 54.840 -0.001 0.000 0.905 80 L CB -0.662 41.397 42.059 0.001 0.000 1.246 80 L HN 0.430 nan 8.230 nan 0.000 0.463 81 C N 2.818 122.119 119.300 0.002 0.000 2.155 81 C HA 0.014 4.474 4.460 -0.001 0.000 0.396 81 C C 0.734 175.728 174.990 0.008 0.000 1.545 81 C CA -1.510 57.511 59.018 0.004 0.000 1.442 81 C CB -1.781 25.960 27.740 0.003 0.000 2.553 81 C HN 0.480 nan 8.230 nan 0.000 0.598 82 L N 4.782 126.011 121.223 0.010 0.000 2.559 82 L HA 0.357 4.697 4.340 -0.001 0.000 0.282 82 L C 1.470 178.351 176.870 0.018 0.000 1.232 82 L CA 1.489 56.339 54.840 0.016 0.000 0.885 82 L CB -0.504 41.566 42.059 0.019 0.000 1.131 82 L HN 0.993 nan 8.230 nan 0.000 0.498 83 G N 3.117 111.932 108.800 0.024 0.000 2.406 83 G HA2 0.346 4.306 3.960 -0.001 0.000 0.251 83 G HA3 0.346 4.306 3.960 -0.001 0.000 0.251 83 G C -1.737 173.181 174.900 0.030 0.000 1.271 83 G CA -0.807 44.308 45.100 0.025 0.000 0.859 83 G HN 0.556 nan 8.290 nan 0.000 0.540 84 P HA -0.102 nan 4.420 nan 0.000 0.212 84 P C 1.862 179.178 177.300 0.026 0.000 1.178 84 P CA 2.392 65.502 63.100 0.016 0.000 0.915 84 P CB 0.183 31.887 31.700 0.006 0.000 0.788 85 T N -4.716 109.857 114.554 0.032 0.000 3.044 85 T HA 0.228 4.578 4.350 -0.001 0.000 0.260 85 T C 1.474 176.238 174.700 0.107 0.000 1.019 85 T CA -0.251 61.885 62.100 0.061 0.000 0.921 85 T CB -0.775 68.107 68.868 0.023 0.000 1.053 85 T HN -0.085 nan 8.240 nan 0.000 0.533 86 L N 0.282 121.547 121.223 0.070 0.000 2.217 86 L HA 0.286 4.626 4.340 -0.001 0.000 0.211 86 L C 2.121 179.036 176.870 0.075 0.000 1.107 86 L CA 0.691 55.567 54.840 0.061 0.000 0.783 86 L CB -0.212 41.869 42.059 0.036 0.000 0.919 86 L HN 0.242 nan 8.230 nan 0.000 0.442 87 I N -1.371 119.253 120.570 0.090 0.000 2.394 87 I HA -0.299 3.871 4.170 -0.001 0.000 0.251 87 I C 2.067 178.267 176.117 0.139 0.000 1.136 87 I CA 1.438 62.796 61.300 0.096 0.000 1.425 87 I CB -0.208 37.843 38.000 0.086 0.000 1.079 87 I HN 0.328 nan 8.210 nan 0.000 0.425 88 Y N 0.282 120.607 120.300 0.041 0.000 2.395 88 Y HA -0.157 4.392 4.550 -0.001 0.000 0.293 88 Y C 2.267 178.218 175.900 0.086 0.000 1.123 88 Y CA 1.831 59.967 58.100 0.060 0.000 1.227 88 Y CB -0.225 38.253 38.460 0.030 0.000 1.012 88 Y HN 0.139 nan 8.280 nan 0.000 0.552 89 T N 0.086 114.667 114.554 0.045 0.000 2.812 89 T HA -0.062 4.287 4.350 -0.001 0.000 0.264 89 T C 2.084 176.795 174.700 0.019 0.000 1.042 89 T CA 1.119 63.208 62.100 -0.018 0.000 1.140 89 T CB -0.535 68.340 68.868 0.012 0.000 0.870 89 T HN 0.426 nan 8.240 nan 0.000 0.445 90 A N 1.408 124.246 122.820 0.029 0.000 1.968 90 A HA 0.027 4.346 4.320 -0.001 0.000 0.217 90 A C 2.203 179.803 177.584 0.027 0.000 1.169 90 A CA 1.500 53.557 52.037 0.033 0.000 0.638 90 A CB -0.405 18.616 19.000 0.036 0.000 0.812 90 A HN 0.420 nan 8.150 nan 0.000 0.446 91 K N -1.712 118.697 120.400 0.015 0.000 2.228 91 K HA 0.007 4.327 4.320 -0.001 0.000 0.202 91 K C 1.557 178.143 176.600 -0.024 0.000 1.051 91 K CA 0.915 57.203 56.287 0.002 0.000 0.960 91 K CB -0.262 32.249 32.500 0.018 0.000 0.743 91 K HN 0.400 nan 8.250 nan 0.000 0.458 92 F N 0.388 120.198 119.950 -0.233 0.000 2.128 92 F HA 0.064 4.591 4.527 -0.001 0.000 0.295 92 F C 1.594 177.352 175.800 -0.071 0.000 1.100 92 F CA 1.571 59.433 58.000 -0.231 0.000 1.260 92 F CB -0.338 38.424 39.000 -0.396 0.000 1.009 92 F HN 0.020 nan 8.300 nan 0.000 0.476 93 G N 0.262 109.097 108.800 0.058 0.000 3.295 93 G HA2 0.081 4.041 3.960 -0.001 0.000 0.231 93 G HA3 0.081 4.041 3.960 -0.001 0.000 0.231 93 G C 0.939 175.835 174.900 -0.006 0.000 1.277 93 G CA 0.226 45.337 45.100 0.018 0.000 1.013 93 G HN 0.345 nan 8.290 nan 0.000 0.509 94 I N -0.364 120.182 120.570 -0.041 0.000 4.228 94 I HA 0.022 4.191 4.170 -0.001 0.000 0.298 94 I C 2.429 178.509 176.117 -0.062 0.000 1.206 94 I CA 0.666 61.942 61.300 -0.039 0.000 1.322 94 I CB 0.055 38.038 38.000 -0.028 0.000 1.411 94 I HN 0.107 nan 8.210 nan 0.000 0.454 95 V N -1.769 118.089 119.914 -0.093 0.000 2.951 95 V HA -0.064 4.056 4.120 -0.001 0.000 0.255 95 V C 2.341 178.368 176.094 -0.112 0.000 1.088 95 V CA 0.843 63.084 62.300 -0.098 0.000 1.109 95 V CB -1.147 30.625 31.823 -0.086 0.000 0.724 95 V HN 0.197 nan 8.190 nan 0.000 0.471 96 F N 2.824 122.564 119.950 -0.351 0.000 2.146 96 F HA 0.089 4.616 4.527 -0.001 0.000 0.298 96 F C -0.148 175.581 175.800 -0.119 0.000 1.096 96 F CA 1.755 59.552 58.000 -0.338 0.000 1.275 96 F CB -1.123 37.537 39.000 -0.567 0.000 1.008 96 F HN 0.273 nan 8.300 nan 0.000 0.480 97 P HA -0.112 nan 4.420 nan 0.000 0.225 97 P C 2.057 179.337 177.300 -0.033 0.000 1.156 97 P CA 0.848 63.928 63.100 -0.033 0.000 0.787 97 P CB -0.043 31.652 31.700 -0.009 0.000 0.802 98 L N -1.128 120.061 121.223 -0.055 0.000 2.049 98 L HA -0.033 4.307 4.340 -0.001 0.000 0.203 98 L C 1.825 178.670 176.870 -0.042 0.000 1.074 98 L CA 2.071 56.876 54.840 -0.058 0.000 0.749 98 L CB -1.016 40.992 42.059 -0.084 0.000 0.907 98 L HN -0.014 nan 8.230 nan 0.000 0.439 99 M N -1.207 118.360 119.600 -0.055 0.000 2.229 99 M HA -0.206 4.274 4.480 -0.001 0.000 0.264 99 M C 2.225 178.574 176.300 0.082 0.000 1.063 99 M CA 1.231 56.513 55.300 -0.031 0.000 1.114 99 M CB -1.421 31.218 32.600 0.065 0.000 1.387 99 M HN 0.282 nan 8.290 nan 0.000 0.420 100 Y N 0.232 120.475 120.300 -0.094 0.000 2.145 100 Y HA -0.308 4.241 4.550 -0.001 0.000 0.286 100 Y C 2.706 178.631 175.900 0.042 0.000 1.145 100 Y CA 2.457 60.520 58.100 -0.062 0.000 1.148 100 Y CB -0.526 37.793 38.460 -0.235 0.000 0.981 100 Y HN 0.366 nan 8.280 nan 0.000 0.507 101 H N -0.846 118.249 119.070 0.041 0.000 2.423 101 H HA -0.076 4.480 4.556 -0.001 0.000 0.297 101 H C 1.973 177.243 175.328 -0.096 0.000 1.075 101 H CA 2.141 58.134 56.048 -0.091 0.000 1.342 101 H CB -0.145 29.512 29.762 -0.175 0.000 1.395 101 H HN 0.347 nan 8.280 nan 0.000 0.530 102 T N -0.872 113.619 114.554 -0.106 0.000 2.770 102 T HA -0.157 4.193 4.350 -0.001 0.000 0.263 102 T C 1.622 176.140 174.700 -0.303 0.000 1.039 102 T CA 1.450 63.393 62.100 -0.262 0.000 1.142 102 T CB -0.497 68.125 68.868 -0.410 0.000 0.868 102 T HN 0.475 nan 8.240 nan 0.000 0.435 103 W N 1.785 122.986 121.300 -0.164 0.000 2.379 103 W HA 0.042 4.702 4.660 -0.001 0.000 0.307 103 W C 2.548 178.911 176.519 -0.260 0.000 1.200 103 W CA 0.433 57.660 57.345 -0.196 0.000 1.297 103 W CB -0.345 28.999 29.460 -0.194 0.000 1.140 103 W HN 0.270 nan 8.180 nan 0.000 0.507 104 N N 0.081 118.721 118.700 -0.100 0.000 2.309 104 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 104 N C 1.966 177.367 175.510 -0.183 0.000 1.018 104 N CA 1.045 53.969 53.050 -0.210 0.000 0.876 104 N CB -0.413 37.921 38.487 -0.256 0.000 0.972 104 N HN 0.157 nan 8.380 nan 0.000 0.434 105 G N 0.968 109.718 108.800 -0.083 0.000 2.422 105 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.218 105 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.218 105 G C 1.486 176.293 174.900 -0.155 0.000 1.140 105 G CA 0.324 45.360 45.100 -0.106 0.000 0.775 105 G HN 0.272 nan 8.290 nan 0.000 0.545 106 I N -0.326 120.148 120.570 -0.160 0.000 2.286 106 I HA -0.039 4.130 4.170 -0.001 0.000 0.245 106 I C 2.772 178.733 176.117 -0.260 0.000 1.104 106 I CA 0.786 61.996 61.300 -0.151 0.000 1.397 106 I CB -0.197 37.763 38.000 -0.066 0.000 1.072 106 I HN 0.064 nan 8.210 nan 0.000 0.417 107 R N 0.189 120.458 120.500 -0.384 0.000 2.096 107 R HA -0.192 4.148 4.340 -0.001 0.000 0.235 107 R C 2.310 177.840 176.300 -1.284 0.000 1.127 107 R CA 1.623 57.269 56.100 -0.757 0.000 0.968 107 R CB -0.225 29.617 30.300 -0.765 0.000 0.861 107 R HN 0.389 nan 8.270 nan 0.000 0.440 108 H N -0.532 117.978 119.070 -0.933 0.000 2.423 108 H HA -0.075 4.480 4.556 -0.001 0.000 0.297 108 H C 1.814 176.974 175.328 -0.281 0.000 1.075 108 H CA 1.605 57.284 56.048 -0.615 0.000 1.342 108 H CB 0.168 29.680 29.762 -0.415 0.000 1.395 108 H HN 0.138 nan 8.280 nan 0.000 0.530 109 L N -0.274 120.856 121.223 -0.156 0.000 2.240 109 L HA -0.058 4.282 4.340 -0.001 0.000 0.211 109 L C 1.675 178.503 176.870 -0.071 0.000 1.106 109 L CA 0.566 55.362 54.840 -0.072 0.000 0.793 109 L CB 0.007 42.021 42.059 -0.076 0.000 0.927 109 L HN 0.298 nan 8.230 nan 0.000 0.446 110 I N -1.512 118.956 120.570 -0.170 0.000 2.286 110 I HA -0.295 3.875 4.170 -0.001 0.000 0.248 110 I C 1.927 178.071 176.117 0.046 0.000 1.115 110 I CA 1.077 62.315 61.300 -0.103 0.000 1.392 110 I CB -0.379 37.516 38.000 -0.176 0.000 1.065 110 I HN 0.393 nan 8.210 nan 0.000 0.418 111 W N 1.218 122.492 121.300 -0.043 0.000 2.392 111 W HA -0.135 4.524 4.660 -0.000 0.000 0.279 111 W C 2.179 178.687 176.519 -0.019 0.000 1.225 111 W CA 0.526 57.845 57.345 -0.044 0.000 1.233 111 W CB -1.187 28.225 29.460 -0.080 0.000 1.122 111 W HN 0.236 nan 8.180 nan 0.000 0.561 112 D N -0.047 120.471 120.400 0.196 0.000 2.178 112 D HA -0.097 4.543 4.640 -0.001 0.000 0.202 112 D C 2.173 178.521 176.300 0.080 0.000 0.974 112 D CA 1.038 55.109 54.000 0.119 0.000 0.841 112 D CB -0.409 40.440 40.800 0.081 0.000 0.953 112 D HN 0.116 nan 8.370 nan 0.000 0.478 113 L N -0.631 120.634 121.223 0.071 0.000 2.313 113 L HA 0.121 4.460 4.340 -0.001 0.000 0.214 113 L C 1.968 178.872 176.870 0.056 0.000 1.119 113 L CA 1.293 56.163 54.840 0.050 0.000 0.809 113 L CB -0.093 41.986 42.059 0.034 0.000 0.933 113 L HN 0.240 nan 8.230 nan 0.000 0.449 114 G N -1.847 107.003 108.800 0.084 0.000 2.278 114 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.210 114 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.210 114 G C 0.561 175.508 174.900 0.079 0.000 1.000 114 G CA -0.323 44.819 45.100 0.070 0.000 0.635 114 G HN 0.245 nan 8.290 nan 0.000 0.495 115 K N 0.732 121.186 120.400 0.089 0.000 2.326 115 K HA 0.461 4.780 4.320 -0.001 0.000 0.275 115 K C 1.174 177.862 176.600 0.147 0.000 1.018 115 K CA 0.592 56.930 56.287 0.085 0.000 0.962 115 K CB 0.861 33.397 32.500 0.059 0.000 0.953 115 K HN 1.399 nan 8.250 nan 0.000 0.475 116 G N 2.406 111.273 108.800 0.111 0.000 2.256 116 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.272 116 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.272 116 G C 0.215 175.196 174.900 0.134 0.000 1.076 116 G CA -0.274 44.912 45.100 0.143 0.000 0.882 116 G HN 0.607 nan 8.290 nan 0.000 0.497 117 L N 0.675 121.900 121.223 0.003 0.000 2.640 117 L HA 0.209 4.548 4.340 -0.001 0.000 0.230 117 L C 1.929 178.714 176.870 -0.142 0.000 1.123 117 L CA 0.646 55.387 54.840 -0.164 0.000 0.900 117 L CB 0.080 42.039 42.059 -0.167 0.000 1.146 117 L HN 0.556 nan 8.230 nan 0.000 0.484 118 T N -3.295 111.221 114.554 -0.064 0.000 2.813 118 T HA 0.130 4.480 4.350 -0.001 0.000 0.297 118 T C 1.593 176.261 174.700 -0.053 0.000 1.036 118 T CA -0.687 61.382 62.100 -0.051 0.000 1.044 118 T CB 1.466 70.322 68.868 -0.021 0.000 0.993 118 T HN -0.160 nan 8.240 nan 0.000 0.535 119 I N 1.958 122.501 120.570 -0.044 0.000 2.226 119 I HA -0.030 4.139 4.170 -0.001 0.000 0.245 119 I C -0.186 175.925 176.117 -0.010 0.000 1.100 119 I CA 0.599 61.879 61.300 -0.033 0.000 1.374 119 I CB -2.550 35.435 38.000 -0.025 0.000 1.057 119 I HN 0.617 nan 8.210 nan 0.000 0.413 120 P HA -0.175 nan 4.420 nan 0.000 0.217 120 P C 1.609 178.920 177.300 0.019 0.000 1.150 120 P CA 1.409 64.514 63.100 0.008 0.000 0.832 120 P CB -0.103 31.600 31.700 0.006 0.000 0.787 121 Q N -1.176 118.638 119.800 0.023 0.000 2.297 121 Q HA -0.056 4.284 4.340 -0.001 0.000 0.204 121 Q C 2.033 178.083 176.000 0.083 0.000 0.962 121 Q CA 0.627 56.459 55.803 0.049 0.000 0.879 121 Q CB -0.368 28.405 28.738 0.058 0.000 0.947 121 Q HN 0.152 nan 8.270 nan 0.000 0.462 122 L N -0.047 121.215 121.223 0.065 0.000 2.072 122 L HA -0.138 4.201 4.340 -0.001 0.000 0.205 122 L C 2.542 179.469 176.870 0.094 0.000 1.079 122 L CA 2.086 56.985 54.840 0.098 0.000 0.752 122 L CB -1.096 40.968 42.059 0.007 0.000 0.906 122 L HN 0.326 nan 8.230 nan 0.000 0.436 123 T N -4.292 110.297 114.554 0.058 0.000 2.951 123 T HA -0.143 4.207 4.350 -0.001 0.000 0.268 123 T C 1.785 176.511 174.700 0.043 0.000 1.073 123 T CA 0.780 62.912 62.100 0.053 0.000 1.134 123 T CB -0.174 68.718 68.868 0.040 0.000 0.884 123 T HN 0.311 nan 8.240 nan 0.000 0.479 124 Q N 1.523 121.346 119.800 0.039 0.000 1.965 124 Q HA -0.071 4.269 4.340 -0.001 0.000 0.200 124 Q C 2.829 178.839 176.000 0.018 0.000 0.981 124 Q CA 1.861 57.678 55.803 0.024 0.000 0.834 124 Q CB -0.233 28.518 28.738 0.022 0.000 0.900 124 Q HN 0.747 nan 8.270 nan 0.000 0.426 125 S N -0.393 115.326 115.700 0.033 0.000 2.481 125 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 125 S C 1.878 176.477 174.600 -0.002 0.000 0.996 125 S CA 0.772 58.976 58.200 0.008 0.000 0.942 125 S CB -0.247 62.969 63.200 0.026 0.000 0.768 125 S HN 0.440 nan 8.310 nan 0.000 0.520 126 G N 1.604 110.430 108.800 0.044 0.000 2.402 126 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.216 126 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.216 126 G C 1.381 176.295 174.900 0.024 0.000 1.162 126 G CA 0.905 46.035 45.100 0.049 0.000 0.777 126 G HN 0.469 nan 8.290 nan 0.000 0.539 127 V N 0.578 120.503 119.914 0.020 0.000 2.358 127 V HA -0.143 3.976 4.120 -0.001 0.000 0.246 127 V C 3.028 179.103 176.094 -0.033 0.000 1.047 127 V CA 1.282 63.588 62.300 0.009 0.000 1.035 127 V CB -0.235 31.596 31.823 0.013 0.000 0.658 127 V HN 0.233 nan 8.190 nan 0.000 0.452 128 V N -0.216 119.663 119.914 -0.059 0.000 2.332 128 V HA -0.254 3.866 4.120 -0.001 0.000 0.248 128 V C 2.433 178.411 176.094 -0.193 0.000 1.055 128 V CA 2.062 64.290 62.300 -0.120 0.000 1.038 128 V CB -0.527 31.226 31.823 -0.117 0.000 0.651 128 V HN 0.413 nan 8.190 nan 0.000 0.450 129 V N -0.726 119.091 119.914 -0.162 0.000 2.343 129 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 129 V C 2.323 178.323 176.094 -0.156 0.000 1.051 129 V CA 1.968 64.151 62.300 -0.195 0.000 1.036 129 V CB -0.458 31.262 31.823 -0.171 0.000 0.654 129 V HN 0.458 nan 8.190 nan 0.000 0.451 130 L N -0.653 120.536 121.223 -0.056 0.000 2.093 130 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 130 L C 2.138 179.014 176.870 0.010 0.000 1.085 130 L CA 1.764 56.630 54.840 0.043 0.000 0.755 130 L CB -0.325 41.792 42.059 0.096 0.000 0.904 130 L HN 0.173 nan 8.230 nan 0.000 0.435 131 I N -1.168 119.370 120.570 -0.054 0.000 2.333 131 I HA -0.209 3.961 4.170 -0.001 0.000 0.246 131 I C 2.325 178.361 176.117 -0.135 0.000 1.106 131 I CA 1.167 62.431 61.300 -0.060 0.000 1.411 131 I CB -0.938 37.022 38.000 -0.067 0.000 1.082 131 I HN 0.225 nan 8.210 nan 0.000 0.420 132 L N 0.312 121.347 121.223 -0.312 0.000 2.362 132 L HA -0.165 4.175 4.340 -0.001 0.000 0.219 132 L C 2.387 179.014 176.870 -0.405 0.000 1.134 132 L CA 0.902 55.397 54.840 -0.576 0.000 0.807 132 L CB -0.533 40.773 42.059 -1.256 0.000 0.927 132 L HN 0.252 nan 8.230 nan 0.000 0.447 133 T N -1.048 113.408 114.554 -0.164 0.000 2.770 133 T HA -0.129 4.221 4.350 -0.001 0.000 0.263 133 T C 1.956 176.698 174.700 0.071 0.000 1.039 133 T CA 1.310 63.428 62.100 0.030 0.000 1.142 133 T CB -0.094 68.775 68.868 0.002 0.000 0.868 133 T HN 0.075 nan 8.240 nan 0.000 0.435 134 V N 1.500 121.481 119.914 0.112 0.000 2.358 134 V HA -0.057 4.062 4.120 -0.001 0.000 0.246 134 V C 2.425 178.632 176.094 0.187 0.000 1.047 134 V CA 1.359 63.796 62.300 0.228 0.000 1.035 134 V CB -0.676 31.279 31.823 0.220 0.000 0.658 134 V HN 0.397 nan 8.190 nan 0.000 0.452 135 L N 0.809 122.090 121.223 0.095 0.000 2.291 135 L HA -0.057 4.283 4.340 -0.001 0.000 0.214 135 L C 2.061 179.004 176.870 0.122 0.000 1.120 135 L CA 1.464 56.355 54.840 0.084 0.000 0.799 135 L CB -0.245 41.819 42.059 0.009 0.000 0.925 135 L HN 0.543 nan 8.230 nan 0.000 0.446 136 S N -3.808 111.984 115.700 0.153 0.000 2.593 136 S HA 0.176 4.646 4.470 -0.001 0.000 0.236 136 S C 1.324 176.019 174.600 0.159 0.000 0.991 136 S CA -0.204 58.118 58.200 0.203 0.000 0.963 136 S CB 0.754 64.180 63.200 0.376 0.000 0.865 136 S HN 0.117 nan 8.310 nan 0.000 0.488 137 S N 0.717 116.512 115.700 0.158 0.000 2.545 137 S HA 0.201 4.671 4.470 -0.001 0.000 0.232 137 S C 1.670 176.419 174.600 0.249 0.000 1.070 137 S CA 0.427 58.681 58.200 0.090 0.000 0.923 137 S CB -0.013 63.197 63.200 0.016 0.000 0.806 137 S HN 0.365 nan 8.310 nan 0.000 0.506 138 V N 1.654 121.789 119.914 0.369 0.000 2.346 138 V HA 0.031 4.150 4.120 -0.001 0.000 0.244 138 V C 2.281 178.559 176.094 0.306 0.000 1.037 138 V CA 1.857 64.409 62.300 0.420 0.000 1.029 138 V CB -1.066 30.965 31.823 0.346 0.000 0.663 138 V HN 0.548 nan 8.190 nan 0.000 0.454 139 G N -1.154 107.775 108.800 0.215 0.000 3.124 139 G HA2 0.080 4.039 3.960 -0.001 0.000 0.212 139 G HA3 0.080 4.039 3.960 -0.001 0.000 0.212 139 G C 1.051 176.038 174.900 0.145 0.000 1.181 139 G CA 0.073 45.270 45.100 0.163 0.000 0.803 139 G HN 0.335 nan 8.290 nan 0.000 0.529 140 L N -0.586 120.731 121.223 0.155 0.000 2.730 140 L HA 0.390 4.730 4.340 -0.001 0.000 0.236 140 L C 2.516 179.457 176.870 0.119 0.000 1.061 140 L CA 1.150 56.058 54.840 0.115 0.000 0.898 140 L CB -0.367 41.744 42.059 0.086 0.000 1.270 140 L HN 0.211 nan 8.230 nan 0.000 0.500 141 A N 0.168 123.083 122.820 0.158 0.000 2.067 141 A HA 0.108 4.428 4.320 -0.001 0.000 0.219 141 A C 1.543 179.275 177.584 0.247 0.000 1.158 141 A CA 1.253 53.387 52.037 0.163 0.000 0.661 141 A CB -0.406 18.648 19.000 0.088 0.000 0.801 141 A HN 0.359 nan 8.150 nan 0.000 0.452 142 A N -0.997 121.984 122.820 0.267 0.000 3.003 142 A HA 0.656 4.976 4.320 -0.001 0.000 0.301 142 A C 0.274 177.934 177.584 0.126 0.000 1.280 142 A CA -0.277 51.884 52.037 0.207 0.000 0.973 142 A CB -0.428 18.681 19.000 0.182 0.000 1.110 142 A HN 0.546 nan 8.150 nan 0.000 0.590 143 M N 0.000 119.666 119.600 0.110 0.000 2.572 143 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 143 M CA 0.000 55.347 55.300 0.078 0.000 0.988 143 M CB 0.000 32.643 32.600 0.071 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411