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 3m4s_1_D DATA FIRST_RESID 3 DATA SEQUENCE KLTVVASPLA PEAVGAYSQA IICNGMVYCS GQIGLDRKTG DFAGKTIEEQ DATA SEQUENCE SKQVMTNLKY VLEEAGSSMD KVVKTTCLLA DIKDFGVFNG IYAEAFGNHK DATA SEQUENCE PARACFAAAA LPKGALVEVE CIATL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.617 176.600 0.028 0.000 0.988 3 K CA 0.000 56.299 56.287 0.020 0.000 0.838 3 K CB 0.000 32.512 32.500 0.019 0.000 1.064 4 L N 2.370 123.608 121.223 0.024 0.000 2.317 4 L HA 0.727 5.069 4.340 0.003 0.000 0.281 4 L C 0.043 176.931 176.870 0.031 0.000 1.024 4 L CA -1.131 53.728 54.840 0.032 0.000 0.810 4 L CB 2.268 44.340 42.059 0.021 0.000 1.240 4 L HN 0.835 nan 8.230 nan 0.000 0.427 5 T N 1.832 116.410 114.554 0.041 0.000 2.797 5 T HA 0.382 4.734 4.350 0.003 0.000 0.279 5 T C -0.023 174.700 174.700 0.038 0.000 0.991 5 T CA -0.455 61.665 62.100 0.033 0.000 0.979 5 T CB 2.132 71.020 68.868 0.033 0.000 0.943 5 T HN 0.177 nan 8.240 nan 0.000 0.444 6 V N 4.046 123.975 119.914 0.025 0.000 2.555 6 V HA 0.211 4.333 4.120 0.003 0.000 0.286 6 V C 0.265 176.372 176.094 0.022 0.000 1.044 6 V CA -0.460 61.853 62.300 0.022 0.000 1.026 6 V CB 0.968 32.794 31.823 0.005 0.000 0.981 6 V HN 0.690 nan 8.190 nan 0.000 0.480 7 V N 4.156 124.088 119.914 0.031 0.000 2.439 7 V HA 0.756 4.878 4.120 0.003 0.000 0.282 7 V C 0.397 176.499 176.094 0.014 0.000 1.039 7 V CA -0.338 61.979 62.300 0.028 0.000 0.913 7 V CB 1.323 33.173 31.823 0.046 0.000 0.983 7 V HN 0.990 nan 8.190 nan 0.000 0.460 8 A N 3.252 126.074 122.820 0.003 0.000 2.702 8 A HA 0.588 4.910 4.320 0.003 0.000 0.305 8 A C -0.088 177.489 177.584 -0.011 0.000 1.213 8 A CA -0.325 51.706 52.037 -0.010 0.000 0.745 8 A CB 1.095 20.079 19.000 -0.027 0.000 1.161 8 A HN 0.675 nan 8.150 nan 0.000 0.445 9 S N 3.301 119.001 115.700 0.001 0.000 2.505 9 S HA 0.386 4.858 4.470 0.003 0.000 0.276 9 S C -1.050 173.523 174.600 -0.045 0.000 1.274 9 S CA -1.094 57.096 58.200 -0.016 0.000 1.053 9 S CB 0.597 63.807 63.200 0.016 0.000 0.919 9 S HN 0.551 nan 8.310 nan 0.000 0.490 10 P HA 0.020 nan 4.420 nan 0.000 0.242 10 P C 0.874 178.091 177.300 -0.139 0.000 1.197 10 P CA 0.539 63.587 63.100 -0.087 0.000 0.765 10 P CB 0.106 31.757 31.700 -0.082 0.000 0.936 11 L N -1.474 119.617 121.223 -0.220 0.000 2.298 11 L HA 0.210 4.552 4.340 0.003 0.000 0.209 11 L C 1.533 178.280 176.870 -0.205 0.000 1.084 11 L CA 0.095 54.654 54.840 -0.467 0.000 0.816 11 L CB -0.499 40.927 42.059 -1.054 0.000 0.967 11 L HN -0.107 nan 8.230 nan 0.000 0.460 12 A N 0.119 122.961 122.820 0.037 0.000 2.257 12 A HA 0.472 4.794 4.320 0.003 0.000 0.289 12 A C -2.300 175.331 177.584 0.077 0.000 1.095 12 A CA -1.352 50.795 52.037 0.183 0.000 0.836 12 A CB -0.390 18.720 19.000 0.182 0.000 1.111 12 A HN -0.095 nan 8.150 nan 0.000 0.497 13 P HA 0.032 nan 4.420 nan 0.000 0.262 13 P C -0.255 177.056 177.300 0.019 0.000 1.182 13 P CA 0.364 63.487 63.100 0.039 0.000 0.761 13 P CB 0.254 31.983 31.700 0.048 0.000 0.795 14 E N 2.468 122.660 120.200 -0.013 0.000 2.413 14 E HA 0.223 4.575 4.350 0.003 0.000 0.263 14 E C -0.116 176.424 176.600 -0.099 0.000 1.015 14 E CA -0.538 55.831 56.400 -0.050 0.000 0.916 14 E CB 0.333 30.001 29.700 -0.053 0.000 0.947 14 E HN 0.421 nan 8.360 nan 0.000 0.440 15 A N 4.348 127.045 122.820 -0.206 0.000 2.805 15 A HA 0.365 4.687 4.320 0.003 0.000 0.301 15 A C -0.007 177.304 177.584 -0.454 0.000 1.557 15 A CA -0.057 51.662 52.037 -0.530 0.000 1.254 15 A CB -0.573 18.100 19.000 -0.546 0.000 1.114 15 A HN 0.553 nan 8.150 nan 0.000 0.553 16 V N 2.324 122.057 119.914 -0.301 0.000 2.353 16 V HA 0.671 4.793 4.120 0.003 0.000 0.264 16 V C 0.842 176.914 176.094 -0.036 0.000 1.049 16 V CA 0.691 62.922 62.300 -0.116 0.000 0.896 16 V CB -0.187 31.630 31.823 -0.010 0.000 1.025 16 V HN 1.970 nan 8.190 nan 0.000 0.475 17 G N 3.360 112.125 108.800 -0.058 0.000 2.352 17 G HA2 0.420 4.382 3.960 0.003 0.000 0.324 17 G HA3 0.420 4.382 3.960 0.003 0.000 0.324 17 G C 0.319 175.256 174.900 0.060 0.000 1.249 17 G CA -0.216 44.924 45.100 0.067 0.000 1.053 17 G HN 2.105 nan 8.290 nan 0.000 0.492 18 A N 0.343 123.269 122.820 0.176 0.000 2.728 18 A HA 0.653 4.974 4.320 0.003 0.000 0.258 18 A C 0.232 177.959 177.584 0.239 0.000 1.454 18 A CA 1.132 53.254 52.037 0.142 0.000 1.146 18 A CB -1.479 17.584 19.000 0.105 0.000 0.985 18 A HN 1.929 nan 8.150 nan 0.000 0.603 19 Y N -4.065 116.243 120.300 0.013 0.000 2.644 19 Y HA 0.804 5.356 4.550 0.003 0.000 0.338 19 Y C -0.189 175.722 175.900 0.020 0.000 1.119 19 Y CA -1.234 56.877 58.100 0.018 0.000 1.060 19 Y CB 0.760 39.234 38.460 0.023 0.000 1.294 19 Y HN -0.095 nan 8.280 nan 0.000 0.472 20 S N 0.371 116.115 115.700 0.073 0.000 2.648 20 S HA 0.223 4.695 4.470 0.003 0.000 0.305 20 S C 0.396 175.065 174.600 0.115 0.000 1.094 20 S CA -0.911 57.278 58.200 -0.018 0.000 0.983 20 S CB 1.853 65.067 63.200 0.024 0.000 1.101 20 S HN 0.849 nan 8.310 nan 0.000 0.514 21 Q N 0.387 120.224 119.800 0.062 0.000 2.135 21 Q HA 0.018 4.360 4.340 0.003 0.000 0.204 21 Q C 0.402 176.484 176.000 0.136 0.000 0.981 21 Q CA 1.238 57.116 55.803 0.125 0.000 0.856 21 Q CB -0.016 28.768 28.738 0.078 0.000 0.902 21 Q HN 0.714 nan 8.270 nan 0.000 0.425 22 A N -0.334 122.553 122.820 0.111 0.000 2.599 22 A HA 0.519 4.841 4.320 0.003 0.000 0.294 22 A C -1.639 176.012 177.584 0.112 0.000 1.055 22 A CA -0.792 51.320 52.037 0.125 0.000 0.683 22 A CB 1.229 20.295 19.000 0.110 0.000 1.278 22 A HN 0.067 nan 8.150 nan 0.000 0.412 23 I N 1.773 122.431 120.570 0.147 0.000 2.433 23 I HA 0.430 4.602 4.170 0.003 0.000 0.292 23 I C -0.348 175.877 176.117 0.181 0.000 1.001 23 I CA -0.458 60.921 61.300 0.131 0.000 1.119 23 I CB 1.465 39.528 38.000 0.105 0.000 1.289 23 I HN 0.577 nan 8.210 nan 0.000 0.438 24 I N 5.060 125.708 120.570 0.130 0.000 2.365 24 I HA 0.342 4.514 4.170 0.003 0.000 0.291 24 I C -0.115 176.091 176.117 0.148 0.000 1.004 24 I CA -0.039 61.341 61.300 0.133 0.000 1.311 24 I CB 1.454 39.501 38.000 0.078 0.000 1.401 24 I HN 0.512 nan 8.210 nan 0.000 0.491 25 C N 4.581 124.004 119.300 0.205 0.000 2.985 25 C HA 0.521 4.983 4.460 0.003 0.000 0.332 25 C C 0.702 175.793 174.990 0.169 0.000 1.164 25 C CA 0.099 59.220 59.018 0.172 0.000 1.347 25 C CB 0.711 28.546 27.740 0.158 0.000 1.764 25 C HN 1.002 nan 8.230 nan 0.000 0.489 26 N N 1.863 120.626 118.700 0.104 0.000 2.700 26 N HA 0.113 4.854 4.740 0.003 0.000 0.265 26 N C 1.521 177.075 175.510 0.075 0.000 0.975 26 N CA 1.942 55.041 53.050 0.081 0.000 0.800 26 N CB -1.720 36.816 38.487 0.081 0.000 0.908 26 N HN 2.826 nan 8.380 nan 0.000 0.551 27 G N -2.563 106.272 108.800 0.059 0.000 2.147 27 G HA2 -0.049 3.913 3.960 0.003 0.000 0.244 27 G HA3 -0.049 3.913 3.960 0.003 0.000 0.244 27 G C -0.018 174.891 174.900 0.016 0.000 1.005 27 G CA 0.886 46.007 45.100 0.035 0.000 0.713 27 G HN 1.206 nan 8.290 nan 0.000 0.515 28 M N -0.607 119.006 119.600 0.022 0.000 2.550 28 M HA 0.606 5.088 4.480 0.003 0.000 0.292 28 M C -0.381 175.870 176.300 -0.083 0.000 1.221 28 M CA -1.034 54.215 55.300 -0.086 0.000 0.873 28 M CB 2.125 34.603 32.600 -0.202 0.000 1.727 28 M HN 0.081 nan 8.290 nan 0.000 0.459 29 V N 2.251 122.057 119.914 -0.180 0.000 2.407 29 V HA 0.413 4.535 4.120 0.003 0.000 0.291 29 V C -1.384 174.600 176.094 -0.182 0.000 1.018 29 V CA -0.655 61.605 62.300 -0.067 0.000 0.842 29 V CB 1.084 32.900 31.823 -0.011 0.000 0.996 29 V HN 0.674 nan 8.190 nan 0.000 0.426 30 Y N 2.831 123.167 120.300 0.059 0.000 2.385 30 Y HA 0.444 4.996 4.550 0.003 0.000 0.341 30 Y C 0.532 176.476 175.900 0.074 0.000 0.965 30 Y CA -0.437 57.703 58.100 0.066 0.000 1.180 30 Y CB 1.188 39.684 38.460 0.059 0.000 1.139 30 Y HN 0.561 nan 8.280 nan 0.000 0.502 31 C N 2.440 121.842 119.300 0.170 0.000 2.330 31 C HA 0.430 4.892 4.460 0.003 0.000 0.344 31 C C 0.752 175.835 174.990 0.155 0.000 1.273 31 C CA -0.772 58.334 59.018 0.146 0.000 1.879 31 C CB 0.341 28.150 27.740 0.115 0.000 2.376 31 C HN 0.866 nan 8.230 nan 0.000 0.534 32 S N 1.506 117.300 115.700 0.156 0.000 2.572 32 S HA 0.284 4.756 4.470 0.003 0.000 0.267 32 S C 0.807 175.474 174.600 0.113 0.000 1.361 32 S CA -0.133 58.152 58.200 0.142 0.000 1.009 32 S CB 0.365 63.682 63.200 0.195 0.000 0.888 32 S HN 1.031 nan 8.310 nan 0.000 0.553 33 G N 2.167 111.011 108.800 0.074 0.000 2.428 33 G HA2 0.189 4.151 3.960 0.003 0.000 0.293 33 G HA3 0.189 4.151 3.960 0.003 0.000 0.293 33 G C -0.104 174.828 174.900 0.054 0.000 1.059 33 G CA -0.406 44.729 45.100 0.059 0.000 1.194 33 G HN 0.475 nan 8.290 nan 0.000 0.435 34 Q N 0.708 120.556 119.800 0.079 0.000 2.352 34 Q HA 0.310 4.652 4.340 0.003 0.000 0.260 34 Q C 0.850 176.892 176.000 0.071 0.000 0.976 34 Q CA 0.070 55.921 55.803 0.080 0.000 0.881 34 Q CB 1.835 30.623 28.738 0.083 0.000 1.235 34 Q HN 0.724 nan 8.270 nan 0.000 0.419 35 I N -2.879 117.734 120.570 0.072 0.000 3.217 35 I HA 0.624 4.796 4.170 0.003 0.000 0.308 35 I C 0.900 177.093 176.117 0.127 0.000 1.091 35 I CA -1.272 60.095 61.300 0.112 0.000 1.013 35 I CB 1.199 39.282 38.000 0.139 0.000 1.250 35 I HN 0.500 nan 8.210 nan 0.000 0.496 36 G N 2.536 111.483 108.800 0.244 0.000 3.452 36 G HA2 0.341 4.303 3.960 0.003 0.000 0.258 36 G HA3 0.341 4.303 3.960 0.003 0.000 0.258 36 G C 0.097 175.102 174.900 0.175 0.000 1.305 36 G CA -0.296 44.949 45.100 0.241 0.000 1.514 36 G HN 0.358 nan 8.290 nan 0.000 0.593 37 L N 0.262 121.470 121.223 -0.026 0.000 2.371 37 L HA 0.278 4.620 4.340 0.003 0.000 0.272 37 L C -0.338 176.528 176.870 -0.006 0.000 1.124 37 L CA -0.677 54.081 54.840 -0.136 0.000 0.816 37 L CB 1.430 43.363 42.059 -0.208 0.000 1.129 37 L HN 0.054 nan 8.230 nan 0.000 0.448 38 D N 1.700 122.102 120.400 0.004 0.000 2.373 38 D HA 0.163 4.805 4.640 0.003 0.000 0.227 38 D C 0.809 177.123 176.300 0.024 0.000 1.091 38 D CA -0.442 53.585 54.000 0.044 0.000 0.840 38 D CB 1.309 42.141 40.800 0.054 0.000 1.060 38 D HN 0.351 nan 8.370 nan 0.000 0.502 39 R N 3.437 123.961 120.500 0.039 0.000 2.094 39 R HA -0.230 4.112 4.340 0.003 0.000 0.239 39 R C 2.230 178.531 176.300 0.000 0.000 1.137 39 R CA 2.786 58.892 56.100 0.010 0.000 0.943 39 R CB -0.289 30.012 30.300 0.001 0.000 0.850 39 R HN 0.376 nan 8.270 nan 0.000 0.433 40 K N -0.496 119.910 120.400 0.009 0.000 2.173 40 K HA -0.187 4.135 4.320 0.003 0.000 0.207 40 K C 2.010 178.613 176.600 0.004 0.000 1.046 40 K CA 2.296 58.585 56.287 0.002 0.000 0.929 40 K CB -1.475 31.033 32.500 0.012 0.000 0.720 40 K HN 0.755 nan 8.250 nan 0.000 0.453 41 T N -6.000 108.559 114.554 0.010 0.000 2.969 41 T HA 0.387 4.738 4.350 0.003 0.000 0.250 41 T C 1.869 176.569 174.700 -0.001 0.000 1.021 41 T CA 1.223 63.328 62.100 0.009 0.000 1.003 41 T CB 0.461 69.341 68.868 0.021 0.000 1.040 41 T HN 1.466 nan 8.240 nan 0.000 0.492 42 G N 0.949 109.742 108.800 -0.012 0.000 2.179 42 G HA2 -0.194 3.768 3.960 0.003 0.000 0.260 42 G HA3 -0.194 3.768 3.960 0.003 0.000 0.260 42 G C -0.234 174.633 174.900 -0.055 0.000 0.977 42 G CA 0.368 45.451 45.100 -0.029 0.000 0.641 42 G HN 0.766 nan 8.290 nan 0.000 0.533 43 D N -1.369 119.004 120.400 -0.045 0.000 2.533 43 D HA 0.612 5.254 4.640 0.003 0.000 0.247 43 D C 0.066 176.327 176.300 -0.064 0.000 1.056 43 D CA -1.110 52.852 54.000 -0.063 0.000 1.054 43 D CB 0.558 41.372 40.800 0.023 0.000 1.400 43 D HN -0.113 nan 8.370 nan 0.000 0.533 44 F N 1.354 121.319 119.950 0.025 0.000 2.593 44 F HA 0.139 4.674 4.527 0.014 0.000 0.393 44 F C 1.794 177.608 175.800 0.022 0.000 1.037 44 F CA 0.274 58.288 58.000 0.023 0.000 1.195 44 F CB 0.072 39.083 39.000 0.018 0.000 1.034 44 F HN 0.454 nan 8.300 nan 0.000 0.552 45 A N 3.411 126.359 122.820 0.214 0.000 1.958 45 A HA 0.112 4.434 4.320 0.003 0.000 0.221 45 A C 1.424 179.080 177.584 0.119 0.000 1.178 45 A CA 1.960 54.077 52.037 0.133 0.000 0.642 45 A CB -0.878 18.189 19.000 0.111 0.000 0.816 45 A HN 0.939 nan 8.150 nan 0.000 0.453 46 G N -4.820 104.063 108.800 0.138 0.000 2.600 46 G HA2 0.521 4.483 3.960 0.003 0.000 0.293 46 G HA3 0.521 4.483 3.960 0.003 0.000 0.293 46 G C 0.113 175.023 174.900 0.016 0.000 1.408 46 G CA 0.496 45.639 45.100 0.073 0.000 0.782 46 G HN 0.587 nan 8.290 nan 0.000 0.482 47 K N -1.092 119.293 120.400 -0.025 0.000 2.404 47 K HA 0.536 4.858 4.320 0.003 0.000 0.194 47 K C 1.155 177.698 176.600 -0.095 0.000 1.023 47 K CA 1.371 57.603 56.287 -0.091 0.000 1.094 47 K CB -0.067 32.399 32.500 -0.057 0.000 0.841 47 K HN 1.397 nan 8.250 nan 0.000 0.523 48 T N -2.849 111.674 114.554 -0.053 0.000 2.895 48 T HA 0.437 4.789 4.350 0.003 0.000 0.283 48 T C 1.077 175.759 174.700 -0.029 0.000 1.014 48 T CA -0.365 61.714 62.100 -0.037 0.000 1.037 48 T CB 1.386 70.246 68.868 -0.013 0.000 1.006 48 T HN 0.073 nan 8.240 nan 0.000 0.468 49 I N 1.739 122.296 120.570 -0.022 0.000 2.236 49 I HA -0.155 4.017 4.170 0.003 0.000 0.249 49 I C 1.987 178.128 176.117 0.040 0.000 1.102 49 I CA 1.857 63.159 61.300 0.003 0.000 1.365 49 I CB -0.516 37.493 38.000 0.016 0.000 1.051 49 I HN 0.869 nan 8.210 nan 0.000 0.420 50 E N 0.402 120.620 120.200 0.031 0.000 2.047 50 E HA -0.205 4.147 4.350 0.003 0.000 0.191 50 E C 2.166 178.789 176.600 0.038 0.000 0.987 50 E CA 1.703 58.125 56.400 0.036 0.000 0.799 50 E CB -0.312 29.399 29.700 0.019 0.000 0.752 50 E HN 0.583 nan 8.360 nan 0.000 0.449 51 E N 0.623 120.841 120.200 0.031 0.000 2.110 51 E HA -0.208 4.144 4.350 0.003 0.000 0.193 51 E C 2.160 178.799 176.600 0.064 0.000 0.988 51 E CA 1.025 57.449 56.400 0.040 0.000 0.804 51 E CB -0.054 29.670 29.700 0.039 0.000 0.745 51 E HN 0.302 nan 8.360 nan 0.000 0.458 52 Q N 0.088 119.929 119.800 0.069 0.000 2.119 52 Q HA -0.104 4.238 4.340 0.003 0.000 0.201 52 Q C 2.292 178.363 176.000 0.118 0.000 0.972 52 Q CA 1.354 57.221 55.803 0.107 0.000 0.847 52 Q CB 0.080 28.858 28.738 0.067 0.000 0.903 52 Q HN 0.150 nan 8.270 nan 0.000 0.433 53 S N 0.905 116.681 115.700 0.127 0.000 2.387 53 S HA -0.081 4.390 4.470 0.003 0.000 0.226 53 S C 1.701 176.355 174.600 0.090 0.000 1.026 53 S CA 0.835 59.147 58.200 0.187 0.000 0.972 53 S CB -0.041 63.332 63.200 0.289 0.000 0.814 53 S HN 0.265 nan 8.310 nan 0.000 0.477 54 K N 0.948 121.372 120.400 0.040 0.000 2.032 54 K HA -0.162 4.160 4.320 0.003 0.000 0.209 54 K C 2.453 179.037 176.600 -0.026 0.000 1.048 54 K CA 1.480 57.759 56.287 -0.013 0.000 0.927 54 K CB -0.188 32.303 32.500 -0.014 0.000 0.712 54 K HN 0.146 nan 8.250 nan 0.000 0.441 55 Q N 0.770 120.579 119.800 0.015 0.000 2.167 55 Q HA -0.084 4.258 4.340 0.003 0.000 0.202 55 Q C 1.835 177.835 176.000 0.001 0.000 0.970 55 Q CA 1.108 56.918 55.803 0.011 0.000 0.855 55 Q CB 0.007 28.784 28.738 0.065 0.000 0.911 55 Q HN 0.064 nan 8.270 nan 0.000 0.438 56 V N -0.116 119.826 119.914 0.047 0.000 2.307 56 V HA -0.254 3.868 4.120 0.003 0.000 0.245 56 V C 2.100 178.193 176.094 -0.001 0.000 1.045 56 V CA 1.682 64.019 62.300 0.061 0.000 1.024 56 V CB -0.421 31.482 31.823 0.133 0.000 0.651 56 V HN 0.436 nan 8.190 nan 0.000 0.449 57 M N -0.560 119.020 119.600 -0.033 0.000 2.159 57 M HA -0.128 4.354 4.480 0.003 0.000 0.263 57 M C 2.219 178.368 176.300 -0.252 0.000 1.063 57 M CA 1.859 57.067 55.300 -0.153 0.000 1.110 57 M CB -1.883 30.592 32.600 -0.208 0.000 1.374 57 M HN 0.357 nan 8.290 nan 0.000 0.411 58 T N 0.935 115.327 114.554 -0.271 0.000 2.777 58 T HA -0.087 4.265 4.350 0.003 0.000 0.266 58 T C 1.715 176.033 174.700 -0.637 0.000 1.040 58 T CA 1.265 63.077 62.100 -0.480 0.000 1.141 58 T CB -0.221 68.375 68.868 -0.452 0.000 0.868 58 T HN 0.284 nan 8.240 nan 0.000 0.444 59 N N 1.472 119.977 118.700 -0.325 0.000 2.025 59 N HA -0.009 4.733 4.740 0.003 0.000 0.194 59 N C 1.878 177.347 175.510 -0.067 0.000 1.044 59 N CA 0.970 53.951 53.050 -0.115 0.000 0.851 59 N CB -0.784 37.714 38.487 0.017 0.000 1.036 59 N HN 0.291 nan 8.380 nan 0.000 0.422 60 L N 0.970 122.152 121.223 -0.069 0.000 2.051 60 L HA -0.237 4.105 4.340 0.003 0.000 0.214 60 L C 2.439 179.266 176.870 -0.072 0.000 1.076 60 L CA 1.400 56.217 54.840 -0.038 0.000 0.758 60 L CB -0.386 41.650 42.059 -0.039 0.000 0.890 60 L HN 0.293 nan 8.230 nan 0.000 0.433 61 K N -0.663 119.629 120.400 -0.179 0.000 2.001 61 K HA -0.209 4.113 4.320 0.003 0.000 0.208 61 K C 2.275 178.866 176.600 -0.014 0.000 1.048 61 K CA 1.444 57.636 56.287 -0.158 0.000 0.932 61 K CB -0.175 32.168 32.500 -0.262 0.000 0.715 61 K HN 0.067 nan 8.250 nan 0.000 0.437 62 Y N 0.663 120.942 120.300 -0.034 0.000 2.193 62 Y HA -0.223 4.330 4.550 0.005 0.000 0.285 62 Y C 2.300 178.193 175.900 -0.010 0.000 1.166 62 Y CA 0.766 58.853 58.100 -0.021 0.000 1.181 62 Y CB -0.858 37.593 38.460 -0.015 0.000 0.976 62 Y HN -0.101 nan 8.280 nan 0.000 0.520 63 V N -0.522 119.488 119.914 0.160 0.000 2.346 63 V HA -0.233 3.889 4.120 0.003 0.000 0.244 63 V C 2.386 178.522 176.094 0.071 0.000 1.037 63 V CA 1.249 63.611 62.300 0.104 0.000 1.029 63 V CB -0.786 31.093 31.823 0.095 0.000 0.663 63 V HN 0.293 nan 8.190 nan 0.000 0.454 64 L N -0.220 121.034 121.223 0.051 0.000 1.989 64 L HA -0.217 4.125 4.340 0.003 0.000 0.211 64 L C 2.622 179.510 176.870 0.031 0.000 1.071 64 L CA 1.921 56.781 54.840 0.034 0.000 0.749 64 L CB -0.630 41.438 42.059 0.016 0.000 0.890 64 L HN 0.370 nan 8.230 nan 0.000 0.431 65 E N -0.427 119.796 120.200 0.037 0.000 2.106 65 E HA -0.269 4.083 4.350 0.003 0.000 0.192 65 E C 2.027 178.647 176.600 0.034 0.000 0.984 65 E CA 1.117 57.537 56.400 0.033 0.000 0.806 65 E CB -0.021 29.706 29.700 0.045 0.000 0.750 65 E HN 0.355 nan 8.360 nan 0.000 0.458 66 E N 1.206 121.434 120.200 0.046 0.000 2.153 66 E HA -0.139 4.213 4.350 0.003 0.000 0.194 66 E C 1.649 178.264 176.600 0.025 0.000 0.988 66 E CA 1.277 57.696 56.400 0.031 0.000 0.811 66 E CB -0.133 29.587 29.700 0.034 0.000 0.746 66 E HN 0.214 nan 8.360 nan 0.000 0.466 67 A N -0.676 122.162 122.820 0.031 0.000 2.235 67 A HA 0.307 4.629 4.320 0.003 0.000 0.208 67 A C 1.820 179.417 177.584 0.020 0.000 1.172 67 A CA 0.986 53.040 52.037 0.028 0.000 0.786 67 A CB -0.718 18.303 19.000 0.036 0.000 0.804 67 A HN 0.539 nan 8.150 nan 0.000 0.479 68 G N -1.232 107.578 108.800 0.015 0.000 2.157 68 G HA2 -0.247 3.715 3.960 0.003 0.000 0.248 68 G HA3 -0.247 3.715 3.960 0.003 0.000 0.248 68 G C 0.589 175.492 174.900 0.004 0.000 0.979 68 G CA 0.798 45.903 45.100 0.009 0.000 0.650 68 G HN 0.845 nan 8.290 nan 0.000 0.529 69 S N -0.832 114.871 115.700 0.006 0.000 2.521 69 S HA 0.910 5.382 4.470 0.003 0.000 0.278 69 S C 0.620 175.216 174.600 -0.007 0.000 1.140 69 S CA 0.996 59.195 58.200 -0.002 0.000 1.028 69 S CB 1.179 64.380 63.200 0.002 0.000 1.203 69 S HN 1.875 nan 8.310 nan 0.000 0.491 70 S N -0.587 115.104 115.700 -0.014 0.000 2.611 70 S HA 0.355 4.827 4.470 0.003 0.000 0.268 70 S C 0.534 175.123 174.600 -0.018 0.000 1.156 70 S CA -0.797 57.387 58.200 -0.027 0.000 0.817 70 S CB 0.509 63.682 63.200 -0.045 0.000 1.122 70 S HN 0.494 nan 8.310 nan 0.000 0.466 71 M N 1.177 120.758 119.600 -0.031 0.000 2.117 71 M HA -0.074 4.408 4.480 0.003 0.000 0.262 71 M C 1.007 177.348 176.300 0.069 0.000 1.065 71 M CA 1.635 56.960 55.300 0.042 0.000 1.114 71 M CB -1.575 30.953 32.600 -0.119 0.000 1.361 71 M HN 0.742 nan 8.290 nan 0.000 0.408 72 D N 0.708 121.016 120.400 -0.154 0.000 2.221 72 D HA -0.118 4.524 4.640 0.003 0.000 0.204 72 D C 1.243 177.149 176.300 -0.657 0.000 0.982 72 D CA 1.112 54.783 54.000 -0.549 0.000 0.857 72 D CB -0.100 40.524 40.800 -0.294 0.000 0.934 72 D HN 0.372 nan 8.370 nan 0.000 0.475 73 K N 0.074 120.341 120.400 -0.222 0.000 2.446 73 K HA 0.156 4.478 4.320 0.003 0.000 0.203 73 K C -0.273 176.354 176.600 0.045 0.000 1.027 73 K CA -0.181 56.054 56.287 -0.087 0.000 1.166 73 K CB 1.191 33.662 32.500 -0.049 0.000 0.869 73 K HN -0.091 nan 8.250 nan 0.000 0.504 74 V N 2.008 122.027 119.914 0.175 0.000 2.530 74 V HA -0.021 4.101 4.120 0.003 0.000 0.282 74 V C 1.309 177.532 176.094 0.215 0.000 1.048 74 V CA -0.090 62.348 62.300 0.231 0.000 0.997 74 V CB 1.286 33.325 31.823 0.359 0.000 0.987 74 V HN 0.153 nan 8.190 nan 0.000 0.477 75 V N 1.568 121.535 119.914 0.088 0.000 3.263 75 V HA 0.466 4.588 4.120 0.003 0.000 0.248 75 V C 0.401 176.499 176.094 0.006 0.000 1.145 75 V CA 0.627 62.950 62.300 0.039 0.000 1.107 75 V CB 0.181 32.015 31.823 0.018 0.000 0.797 75 V HN 0.727 nan 8.190 nan 0.000 0.467 76 K N 1.551 121.970 120.400 0.030 0.000 2.575 76 K HA 0.539 4.861 4.320 0.003 0.000 0.255 76 K C -0.682 175.980 176.600 0.103 0.000 0.953 76 K CA 0.479 56.793 56.287 0.046 0.000 0.840 76 K CB 1.625 34.154 32.500 0.048 0.000 1.303 76 K HN 0.539 nan 8.250 nan 0.000 0.438 77 T N -0.288 114.351 114.554 0.142 0.000 2.912 77 T HA 0.741 5.092 4.350 0.003 0.000 0.288 77 T C -0.654 174.158 174.700 0.186 0.000 1.030 77 T CA -0.661 61.574 62.100 0.225 0.000 1.020 77 T CB 1.665 70.774 68.868 0.402 0.000 1.056 77 T HN 0.385 nan 8.240 nan 0.000 0.480 78 T N 1.539 116.206 114.554 0.188 0.000 2.809 78 T HA 0.527 4.879 4.350 0.003 0.000 0.284 78 T C -0.602 174.169 174.700 0.119 0.000 0.992 78 T CA -0.586 61.612 62.100 0.163 0.000 0.957 78 T CB 0.373 69.351 68.868 0.182 0.000 0.942 78 T HN 0.908 nan 8.240 nan 0.000 0.439 79 C N 4.578 123.909 119.300 0.050 0.000 2.298 79 C HA 0.687 5.149 4.460 0.003 0.000 0.323 79 C C -0.383 174.391 174.990 -0.360 0.000 1.284 79 C CA -1.074 57.883 59.018 -0.102 0.000 1.577 79 C CB -0.784 26.937 27.740 -0.032 0.000 2.249 79 C HN 0.719 nan 8.230 nan 0.000 0.497 80 L N 4.600 125.544 121.223 -0.465 0.000 2.305 80 L HA 0.655 4.997 4.340 0.003 0.000 0.284 80 L C -0.160 176.402 176.870 -0.513 0.000 1.013 80 L CA -0.029 54.394 54.840 -0.694 0.000 0.819 80 L CB 0.618 42.333 42.059 -0.573 0.000 1.227 80 L HN 0.500 nan 8.230 nan 0.000 0.417 81 L N 1.777 122.716 121.223 -0.473 0.000 2.334 81 L HA 0.659 5.001 4.340 0.003 0.000 0.273 81 L C 1.129 177.874 176.870 -0.209 0.000 1.013 81 L CA -0.612 54.041 54.840 -0.312 0.000 0.816 81 L CB 1.943 43.860 42.059 -0.236 0.000 1.278 81 L HN 0.770 nan 8.230 nan 0.000 0.431 82 A N 0.540 123.271 122.820 -0.147 0.000 2.067 82 A HA -0.021 4.301 4.320 0.003 0.000 0.217 82 A C 0.346 177.891 177.584 -0.066 0.000 1.156 82 A CA 1.063 53.043 52.037 -0.096 0.000 0.683 82 A CB -0.173 18.776 19.000 -0.086 0.000 0.808 82 A HN 0.743 nan 8.150 nan 0.000 0.455 83 D N -2.099 118.263 120.400 -0.062 0.000 2.934 83 D HA 0.317 4.959 4.640 0.003 0.000 0.230 83 D C 0.323 176.612 176.300 -0.019 0.000 1.204 83 D CA -0.671 53.309 54.000 -0.032 0.000 0.873 83 D CB 1.075 41.862 40.800 -0.021 0.000 1.645 83 D HN -0.112 nan 8.370 nan 0.000 0.502 84 I N 3.934 124.499 120.570 -0.009 0.000 2.361 84 I HA -0.148 4.024 4.170 0.003 0.000 0.251 84 I C 2.360 178.511 176.117 0.058 0.000 1.133 84 I CA 2.108 63.413 61.300 0.008 0.000 1.413 84 I CB -0.342 37.649 38.000 -0.015 0.000 1.073 84 I HN 0.604 nan 8.210 nan 0.000 0.424 85 K N -0.562 119.863 120.400 0.042 0.000 2.520 85 K HA -0.160 4.162 4.320 0.003 0.000 0.197 85 K C 1.450 178.099 176.600 0.081 0.000 1.043 85 K CA 1.924 58.245 56.287 0.058 0.000 0.944 85 K CB -1.045 31.473 32.500 0.031 0.000 0.770 85 K HN 0.487 nan 8.250 nan 0.000 0.480 86 D N -1.550 118.902 120.400 0.087 0.000 2.349 86 D HA 0.135 4.776 4.640 0.003 0.000 0.214 86 D C 1.146 177.546 176.300 0.167 0.000 1.063 86 D CA -0.431 53.623 54.000 0.091 0.000 0.847 86 D CB -0.132 40.691 40.800 0.039 0.000 0.933 86 D HN 0.408 nan 8.370 nan 0.000 0.513 87 F N 1.813 121.792 119.950 0.048 0.000 2.095 87 F HA -0.080 4.451 4.527 0.006 0.000 0.298 87 F C 2.148 178.030 175.800 0.136 0.000 1.104 87 F CA 1.873 59.933 58.000 0.100 0.000 1.232 87 F CB -0.413 38.614 39.000 0.045 0.000 0.987 87 F HN 0.001 nan 8.300 nan 0.000 0.475 88 G N 0.060 108.863 108.800 0.005 0.000 2.433 88 G HA2 -0.208 3.754 3.960 0.003 0.000 0.216 88 G HA3 -0.208 3.754 3.960 0.003 0.000 0.216 88 G C 1.751 176.585 174.900 -0.110 0.000 1.186 88 G CA 1.351 46.382 45.100 -0.114 0.000 0.779 88 G HN 0.345 nan 8.290 nan 0.000 0.543 89 V N 0.825 120.731 119.914 -0.013 0.000 2.255 89 V HA -0.170 3.952 4.120 0.003 0.000 0.247 89 V C 2.357 178.451 176.094 -0.000 0.000 1.051 89 V CA 2.020 64.320 62.300 0.001 0.000 1.018 89 V CB -0.855 30.992 31.823 0.040 0.000 0.641 89 V HN 0.387 nan 8.190 nan 0.000 0.445 90 F N 2.302 122.198 119.950 -0.089 0.000 2.065 90 F HA -0.288 4.230 4.527 -0.015 0.000 0.298 90 F C 2.303 178.048 175.800 -0.092 0.000 1.112 90 F CA 2.398 60.356 58.000 -0.071 0.000 1.212 90 F CB -0.798 38.160 39.000 -0.069 0.000 0.975 90 F HN 0.235 nan 8.300 nan 0.000 0.476 91 N N 0.353 118.764 118.700 -0.482 0.000 2.137 91 N HA -0.147 4.595 4.740 0.003 0.000 0.190 91 N C 2.046 177.355 175.510 -0.336 0.000 1.017 91 N CA 1.876 54.558 53.050 -0.614 0.000 0.859 91 N CB -0.964 37.091 38.487 -0.720 0.000 1.002 91 N HN 0.472 nan 8.380 nan 0.000 0.428 92 G N -0.129 108.532 108.800 -0.231 0.000 2.408 92 G HA2 -0.124 3.838 3.960 0.003 0.000 0.217 92 G HA3 -0.124 3.838 3.960 0.003 0.000 0.217 92 G C 1.593 176.419 174.900 -0.123 0.000 1.150 92 G CA 0.628 45.648 45.100 -0.133 0.000 0.776 92 G HN 0.374 nan 8.290 nan 0.000 0.542 93 I N -0.963 119.509 120.570 -0.163 0.000 2.353 93 I HA -0.055 4.117 4.170 0.003 0.000 0.248 93 I C 2.361 178.371 176.117 -0.178 0.000 1.119 93 I CA 0.668 61.882 61.300 -0.144 0.000 1.417 93 I CB -0.172 37.764 38.000 -0.107 0.000 1.078 93 I HN 0.236 nan 8.210 nan 0.000 0.421 94 Y N 1.652 121.675 120.300 -0.461 0.000 2.181 94 Y HA -0.297 4.251 4.550 -0.003 0.000 0.288 94 Y C 2.490 178.334 175.900 -0.094 0.000 1.146 94 Y CA 1.595 59.465 58.100 -0.384 0.000 1.164 94 Y CB -0.162 37.868 38.460 -0.715 0.000 0.982 94 Y HN 0.121 nan 8.280 nan 0.000 0.515 95 A N 0.137 122.997 122.820 0.067 0.000 1.873 95 A HA -0.186 4.136 4.320 0.003 0.000 0.215 95 A C 2.250 179.829 177.584 -0.008 0.000 1.186 95 A CA 1.660 53.738 52.037 0.068 0.000 0.616 95 A CB -0.855 18.169 19.000 0.041 0.000 0.823 95 A HN 0.554 nan 8.150 nan 0.000 0.442 96 E N 0.265 120.430 120.200 -0.058 0.000 2.058 96 E HA -0.204 4.148 4.350 0.003 0.000 0.194 96 E C 2.230 178.763 176.600 -0.112 0.000 0.997 96 E CA 1.337 57.695 56.400 -0.069 0.000 0.801 96 E CB -0.289 29.366 29.700 -0.074 0.000 0.746 96 E HN 0.479 nan 8.360 nan 0.000 0.450 97 A N 0.034 122.734 122.820 -0.201 0.000 1.940 97 A HA -0.166 4.156 4.320 0.003 0.000 0.219 97 A C 1.906 179.266 177.584 -0.374 0.000 1.176 97 A CA 1.337 53.174 52.037 -0.334 0.000 0.631 97 A CB -0.697 18.005 19.000 -0.495 0.000 0.814 97 A HN 0.278 nan 8.150 nan 0.000 0.446 98 F N -0.945 118.876 119.950 -0.215 0.000 2.569 98 F HA 0.324 4.852 4.527 0.003 0.000 0.295 98 F C 2.002 177.772 175.800 -0.050 0.000 1.115 98 F CA 0.431 58.345 58.000 -0.144 0.000 1.450 98 F CB -0.359 38.508 39.000 -0.221 0.000 1.107 98 F HN 0.481 nan 8.300 nan 0.000 0.563 99 G N 0.964 109.823 108.800 0.097 0.000 2.561 99 G HA2 -0.400 3.562 3.960 0.003 0.000 0.289 99 G HA3 -0.400 3.562 3.960 0.003 0.000 0.289 99 G C 1.085 176.036 174.900 0.084 0.000 1.169 99 G CA 0.511 45.649 45.100 0.063 0.000 0.980 99 G HN 0.232 nan 8.290 nan 0.000 0.550 100 N N 1.070 119.819 118.700 0.081 0.000 2.459 100 N HA -0.005 4.737 4.740 0.003 0.000 0.181 100 N C 0.937 176.506 175.510 0.100 0.000 1.046 100 N CA 1.183 54.276 53.050 0.071 0.000 0.904 100 N CB -0.266 38.254 38.487 0.056 0.000 0.964 100 N HN 0.693 nan 8.380 nan 0.000 0.444 101 H N 1.398 120.487 119.070 0.032 0.000 2.652 101 H HA 0.210 4.767 4.556 0.002 0.000 0.349 101 H C -0.335 174.932 175.328 -0.103 0.000 1.099 101 H CA 0.331 56.376 56.048 -0.006 0.000 1.417 101 H CB 0.468 30.264 29.762 0.056 0.000 1.457 101 H HN -0.160 nan 8.280 nan 0.000 0.568 102 K N 6.097 126.061 120.400 -0.727 0.000 2.814 102 K HA 0.243 4.565 4.320 0.003 0.000 0.205 102 K C -2.657 173.581 176.600 -0.604 0.000 1.093 102 K CA -1.628 54.353 56.287 -0.510 0.000 1.035 102 K CB 1.273 33.639 32.500 -0.223 0.000 1.220 102 K HN 0.521 nan 8.250 nan 0.000 0.576 103 P HA 0.097 nan 4.420 nan 0.000 0.273 103 P C -0.234 176.939 177.300 -0.211 0.000 1.250 103 P CA -0.535 62.297 63.100 -0.446 0.000 0.793 103 P CB 0.543 31.987 31.700 -0.427 0.000 1.011 104 A N 1.143 123.897 122.820 -0.109 0.000 2.448 104 A HA 0.385 4.707 4.320 0.003 0.000 0.239 104 A C 0.342 177.923 177.584 -0.005 0.000 1.080 104 A CA 0.250 52.262 52.037 -0.042 0.000 0.779 104 A CB -0.261 18.730 19.000 -0.014 0.000 1.026 104 A HN 0.615 nan 8.150 nan 0.000 0.499 105 R N -0.194 120.318 120.500 0.020 0.000 2.626 105 R HA 0.596 4.937 4.340 0.003 0.000 0.274 105 R C -1.262 175.076 176.300 0.064 0.000 1.031 105 R CA -0.129 56.000 56.100 0.049 0.000 0.898 105 R CB 1.916 32.226 30.300 0.017 0.000 1.222 105 R HN 1.114 nan 8.270 nan 0.000 0.455 106 A N 2.412 125.290 122.820 0.097 0.000 2.386 106 A HA 0.706 5.028 4.320 0.003 0.000 0.311 106 A C -1.419 176.261 177.584 0.159 0.000 1.068 106 A CA -0.575 51.535 52.037 0.121 0.000 0.743 106 A CB 1.676 20.758 19.000 0.136 0.000 1.258 106 A HN 0.727 nan 8.150 nan 0.000 0.429 107 C N 2.490 121.888 119.300 0.162 0.000 2.535 107 C HA 0.934 5.396 4.460 0.003 0.000 0.319 107 C C -1.291 173.806 174.990 0.179 0.000 1.171 107 C CA -0.704 58.389 59.018 0.126 0.000 1.394 107 C CB 0.198 28.027 27.740 0.149 0.000 1.990 107 C HN 1.084 nan 8.230 nan 0.000 0.466 108 F N 2.441 122.353 119.950 -0.063 0.000 2.741 108 F HA 0.797 5.330 4.527 0.010 0.000 0.311 108 F C -0.596 175.162 175.800 -0.070 0.000 1.149 108 F CA -0.899 57.053 58.000 -0.080 0.000 0.930 108 F CB 0.652 39.614 39.000 -0.063 0.000 1.312 108 F HN 0.705 nan 8.300 nan 0.000 0.450 109 A N 1.721 124.553 122.820 0.020 0.000 2.301 109 A HA 0.830 5.152 4.320 0.003 0.000 0.298 109 A C -0.069 177.583 177.584 0.112 0.000 1.185 109 A CA -0.088 51.914 52.037 -0.058 0.000 0.830 109 A CB 0.154 19.146 19.000 -0.014 0.000 1.112 109 A HN 1.550 nan 8.150 nan 0.000 0.508 110 A N 1.580 124.384 122.820 -0.026 0.000 2.304 110 A HA 0.608 4.930 4.320 0.003 0.000 0.271 110 A C 1.447 179.065 177.584 0.058 0.000 1.091 110 A CA 0.146 52.252 52.037 0.115 0.000 0.812 110 A CB 0.125 19.142 19.000 0.029 0.000 1.056 110 A HN 1.905 nan 8.150 nan 0.000 0.489 111 A N 0.437 123.297 122.820 0.066 0.000 1.933 111 A HA 0.412 4.734 4.320 0.003 0.000 0.218 111 A C 1.132 178.723 177.584 0.011 0.000 1.175 111 A CA 2.041 54.096 52.037 0.030 0.000 0.628 111 A CB -0.454 18.563 19.000 0.028 0.000 0.814 111 A HN 2.403 nan 8.150 nan 0.000 0.444 112 A N -2.109 120.718 122.820 0.012 0.000 2.599 112 A HA 0.630 4.952 4.320 0.003 0.000 0.294 112 A C -1.114 176.468 177.584 -0.003 0.000 1.055 112 A CA -0.569 51.466 52.037 -0.003 0.000 0.683 112 A CB 0.463 19.464 19.000 0.002 0.000 1.278 112 A HN 0.277 nan 8.150 nan 0.000 0.412 113 L N 0.954 122.171 121.223 -0.010 0.000 2.303 113 L HA 0.602 4.944 4.340 0.003 0.000 0.266 113 L C -2.259 174.624 176.870 0.022 0.000 1.011 113 L CA -2.355 52.482 54.840 -0.005 0.000 0.818 113 L CB 2.163 44.208 42.059 -0.023 0.000 1.326 113 L HN 0.490 nan 8.230 nan 0.000 0.435 114 P HA 0.108 nan 4.420 nan 0.000 0.269 114 P C -0.705 176.660 177.300 0.108 0.000 1.215 114 P CA -0.226 62.897 63.100 0.038 0.000 0.780 114 P CB 0.305 32.003 31.700 -0.004 0.000 0.898 115 K N 1.261 121.729 120.400 0.113 0.000 3.020 115 K HA -0.226 4.096 4.320 0.003 0.000 0.266 115 K C 0.965 177.720 176.600 0.258 0.000 1.067 115 K CA 0.687 57.094 56.287 0.199 0.000 0.780 115 K CB -2.408 30.212 32.500 0.201 0.000 1.220 115 K HN 0.987 nan 8.250 nan 0.000 0.483 116 G N -0.598 108.273 108.800 0.117 0.000 2.187 116 G HA2 -0.315 3.647 3.960 0.003 0.000 0.261 116 G HA3 -0.315 3.647 3.960 0.003 0.000 0.261 116 G C 0.348 175.207 174.900 -0.069 0.000 1.000 116 G CA 0.562 45.675 45.100 0.021 0.000 0.718 116 G HN 0.948 nan 8.290 nan 0.000 0.519 117 A N -0.855 121.997 122.820 0.054 0.000 2.507 117 A HA 0.581 4.903 4.320 0.003 0.000 0.235 117 A C 1.539 179.058 177.584 -0.108 0.000 1.070 117 A CA 0.742 52.767 52.037 -0.019 0.000 0.768 117 A CB 0.240 19.386 19.000 0.243 0.000 1.011 117 A HN 0.806 nan 8.150 nan 0.000 0.502 118 L N 1.203 122.333 121.223 -0.155 0.000 2.375 118 L HA 0.196 4.538 4.340 0.003 0.000 0.215 118 L C 0.386 177.185 176.870 -0.119 0.000 1.108 118 L CA 0.503 55.265 54.840 -0.130 0.000 0.830 118 L CB 0.030 42.010 42.059 -0.131 0.000 0.959 118 L HN 0.509 nan 8.230 nan 0.000 0.457 119 V N -0.454 119.405 119.914 -0.091 0.000 3.000 119 V HA 0.417 4.538 4.120 0.003 0.000 0.300 119 V C -1.849 174.195 176.094 -0.083 0.000 1.251 119 V CA -0.486 61.722 62.300 -0.153 0.000 0.972 119 V CB 2.609 34.336 31.823 -0.160 0.000 1.065 119 V HN 0.163 nan 8.190 nan 0.000 0.431 120 E N 3.727 123.841 120.200 -0.142 0.000 2.275 120 E HA 0.746 5.098 4.350 0.003 0.000 0.270 120 E C -2.131 174.438 176.600 -0.052 0.000 0.882 120 E CA -0.572 55.792 56.400 -0.061 0.000 0.758 120 E CB 2.439 32.102 29.700 -0.061 0.000 1.195 120 E HN 0.574 nan 8.360 nan 0.000 0.419 121 V N 4.537 124.482 119.914 0.052 0.000 2.482 121 V HA 0.274 4.396 4.120 0.003 0.000 0.295 121 V C -0.453 175.724 176.094 0.138 0.000 1.026 121 V CA -0.743 61.637 62.300 0.134 0.000 0.856 121 V CB 1.467 33.449 31.823 0.265 0.000 1.001 121 V HN 0.739 nan 8.190 nan 0.000 0.424 122 E N 3.953 124.238 120.200 0.141 0.000 2.243 122 E HA 0.891 5.243 4.350 0.003 0.000 0.260 122 E C -0.572 176.132 176.600 0.174 0.000 0.985 122 E CA -0.752 55.734 56.400 0.143 0.000 0.858 122 E CB 2.377 32.154 29.700 0.128 0.000 1.210 122 E HN 0.790 nan 8.360 nan 0.000 0.411 123 C N -0.738 118.656 119.300 0.157 0.000 3.292 123 C HA 0.676 5.138 4.460 0.003 0.000 0.338 123 C C -1.190 173.857 174.990 0.096 0.000 1.323 123 C CA -0.966 58.142 59.018 0.150 0.000 1.232 123 C CB -0.299 27.555 27.740 0.191 0.000 1.517 123 C HN 0.843 nan 8.230 nan 0.000 0.470 124 I N 2.183 122.781 120.570 0.047 0.000 2.378 124 I HA 0.712 4.884 4.170 0.003 0.000 0.291 124 I C 0.530 176.611 176.117 -0.061 0.000 0.992 124 I CA -0.076 61.172 61.300 -0.088 0.000 1.154 124 I CB 1.699 39.623 38.000 -0.127 0.000 1.315 124 I HN 1.123 nan 8.210 nan 0.000 0.448 125 A N 3.984 126.741 122.820 -0.106 0.000 2.435 125 A HA 0.832 5.154 4.320 0.003 0.000 0.296 125 A C -0.561 176.973 177.584 -0.083 0.000 1.147 125 A CA -0.572 51.438 52.037 -0.044 0.000 0.775 125 A CB 1.984 20.989 19.000 0.009 0.000 1.340 125 A HN 0.521 nan 8.150 nan 0.000 0.427 126 T N 0.337 114.868 114.554 -0.039 0.000 2.925 126 T HA 0.613 4.965 4.350 0.003 0.000 0.285 126 T C 0.078 174.764 174.700 -0.022 0.000 1.021 126 T CA -0.420 61.659 62.100 -0.036 0.000 1.042 126 T CB 0.136 68.993 68.868 -0.019 0.000 1.037 126 T HN 0.461 nan 8.240 nan 0.000 0.481 127 L N 0.000 121.214 121.223 -0.014 0.000 2.949 127 L HA 0.000 4.342 4.340 0.003 0.000 0.249 127 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 127 L CB 0.000 42.061 42.059 0.003 0.000 0.961 127 L HN 0.000 nan 8.230 nan 0.000 0.502