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 1jc7_1_A DATA FIRST_RESID 2 DATA SEQUENCE cPERELQRRE EEANVVLTGT VEEIMNVDPV HHTYSCKVRV WRYLKGKDIV DATA SEQUENCE THEILLDGGN KVVIGGFGDP LIcDNQVSTG DTRIFFVNPA PQYMWPAHRN DATA SEQUENCE ELMLNSSLMR ITLRNLEEVE HCVEEHRKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.080 174.090 -0.016 0.000 1.270 2 c CA 0.000 56.323 56.329 -0.009 0.000 1.963 2 c CB 0.000 42.505 42.510 -0.008 0.000 2.134 3 P HA 0.357 nan 4.420 nan 0.000 0.276 3 P C -0.690 176.593 177.300 -0.029 0.000 1.253 3 P CA 0.698 63.786 63.100 -0.020 0.000 0.766 3 P CB 0.862 32.552 31.700 -0.015 0.000 0.845 4 E N 2.743 122.920 120.200 -0.038 0.000 2.212 4 E HA 0.496 4.844 4.350 -0.004 0.000 0.268 4 E C -0.587 175.978 176.600 -0.058 0.000 0.902 4 E CA -1.313 55.054 56.400 -0.055 0.000 0.779 4 E CB 1.442 31.099 29.700 -0.073 0.000 1.172 4 E HN 0.157 nan 8.360 nan 0.000 0.409 5 R N 1.255 121.716 120.500 -0.065 0.000 2.811 5 R HA 0.030 4.368 4.340 -0.004 0.000 0.265 5 R C 0.043 176.302 176.300 -0.069 0.000 1.026 5 R CA 0.166 56.231 56.100 -0.060 0.000 1.142 5 R CB 0.164 30.427 30.300 -0.061 0.000 1.027 5 R HN 0.658 nan 8.270 nan 0.000 0.465 6 E N 1.921 122.091 120.200 -0.051 0.000 2.354 6 E HA -0.001 4.347 4.350 -0.004 0.000 0.269 6 E C 0.441 177.011 176.600 -0.051 0.000 1.036 6 E CA -0.647 55.726 56.400 -0.044 0.000 0.876 6 E CB 0.559 30.245 29.700 -0.024 0.000 1.009 6 E HN 0.359 nan 8.360 nan 0.000 0.416 7 L N 2.495 123.690 121.223 -0.046 0.000 2.085 7 L HA -0.364 3.973 4.340 -0.004 0.000 0.218 7 L C 2.520 179.395 176.870 0.007 0.000 1.080 7 L CA 2.643 57.465 54.840 -0.029 0.000 0.776 7 L CB -0.823 41.245 42.059 0.015 0.000 0.891 7 L HN 0.945 nan 8.230 nan 0.000 0.437 8 Q N -0.987 118.816 119.800 0.004 0.000 2.030 8 Q HA -0.275 4.063 4.340 -0.004 0.000 0.204 8 Q C 2.513 178.493 176.000 -0.033 0.000 0.986 8 Q CA 2.049 57.849 55.803 -0.006 0.000 0.843 8 Q CB -0.370 28.364 28.738 -0.007 0.000 0.904 8 Q HN 0.507 nan 8.270 nan 0.000 0.420 9 R N 0.098 120.578 120.500 -0.035 0.000 2.081 9 R HA -0.128 4.210 4.340 -0.004 0.000 0.235 9 R C 2.273 178.555 176.300 -0.030 0.000 1.131 9 R CA 1.719 57.794 56.100 -0.041 0.000 0.960 9 R CB -0.062 30.217 30.300 -0.036 0.000 0.856 9 R HN 0.318 nan 8.270 nan 0.000 0.436 10 R N 0.081 120.562 120.500 -0.031 0.000 2.096 10 R HA -0.109 4.229 4.340 -0.004 0.000 0.235 10 R C 2.266 178.653 176.300 0.145 0.000 1.127 10 R CA 1.248 57.335 56.100 -0.021 0.000 0.968 10 R CB -0.286 29.895 30.300 -0.197 0.000 0.861 10 R HN 0.257 nan 8.270 nan 0.000 0.440 11 E N 1.454 121.751 120.200 0.163 0.000 2.152 11 E HA -0.181 4.166 4.350 -0.004 0.000 0.192 11 E C 1.422 178.038 176.600 0.027 0.000 0.983 11 E CA 1.134 57.652 56.400 0.197 0.000 0.818 11 E CB 0.219 30.002 29.700 0.138 0.000 0.758 11 E HN 0.396 nan 8.360 nan 0.000 0.467 12 E N 0.330 120.487 120.200 -0.071 0.000 2.072 12 E HA -0.149 4.198 4.350 -0.004 0.000 0.191 12 E C 1.442 178.016 176.600 -0.044 0.000 0.985 12 E CA 0.944 57.248 56.400 -0.161 0.000 0.801 12 E CB 0.017 29.612 29.700 -0.175 0.000 0.750 12 E HN 0.319 nan 8.360 nan 0.000 0.452 13 E N -0.166 120.036 120.200 0.004 0.000 2.494 13 E HA 0.127 4.475 4.350 -0.004 0.000 0.193 13 E C -0.442 176.193 176.600 0.059 0.000 1.074 13 E CA -0.251 56.165 56.400 0.026 0.000 0.867 13 E CB 0.698 30.409 29.700 0.018 0.000 0.924 13 E HN 0.040 nan 8.360 nan 0.000 0.502 14 A N 1.074 123.945 122.820 0.084 0.000 2.340 14 A HA 0.288 4.606 4.320 -0.004 0.000 0.297 14 A C 0.134 177.744 177.584 0.044 0.000 1.195 14 A CA -0.757 51.333 52.037 0.090 0.000 0.769 14 A CB 0.616 19.726 19.000 0.183 0.000 1.163 14 A HN 0.021 nan 8.150 nan 0.000 0.472 15 N N 0.587 119.306 118.700 0.033 0.000 2.494 15 N HA 0.033 4.770 4.740 -0.004 0.000 0.182 15 N C -0.254 175.263 175.510 0.011 0.000 1.076 15 N CA 0.902 53.967 53.050 0.025 0.000 0.908 15 N CB 0.627 39.129 38.487 0.024 0.000 0.967 15 N HN 0.424 nan 8.380 nan 0.000 0.449 16 V N 1.187 121.105 119.914 0.006 0.000 2.623 16 V HA 0.370 4.488 4.120 -0.004 0.000 0.304 16 V C -0.458 175.607 176.094 -0.047 0.000 1.054 16 V CA -0.757 61.550 62.300 0.012 0.000 0.882 16 V CB 2.617 34.471 31.823 0.052 0.000 1.002 16 V HN -0.321 nan 8.190 nan 0.000 0.424 17 V N 6.272 126.134 119.914 -0.087 0.000 2.525 17 V HA 0.702 4.820 4.120 -0.004 0.000 0.299 17 V C -0.713 175.322 176.094 -0.099 0.000 1.034 17 V CA -0.447 61.699 62.300 -0.256 0.000 0.863 17 V CB 1.592 33.101 31.823 -0.524 0.000 0.999 17 V HN 0.783 nan 8.190 nan 0.000 0.423 18 L N 2.584 123.778 121.223 -0.049 0.000 2.397 18 L HA 1.041 5.379 4.340 -0.004 0.000 0.251 18 L C -0.049 176.882 176.870 0.102 0.000 1.064 18 L CA -0.747 54.050 54.840 -0.072 0.000 0.859 18 L CB 1.730 43.625 42.059 -0.273 0.000 1.468 18 L HN 0.637 nan 8.230 nan 0.000 0.411 19 T N -2.528 112.071 114.554 0.074 0.000 2.887 19 T HA 0.996 5.343 4.350 -0.004 0.000 0.288 19 T C -0.090 174.770 174.700 0.267 0.000 1.021 19 T CA -0.146 62.097 62.100 0.239 0.000 1.000 19 T CB 1.591 70.634 68.868 0.292 0.000 1.034 19 T HN 1.551 nan 8.240 nan 0.000 0.467 20 G N 0.251 109.281 108.800 0.383 0.000 2.328 20 G HA2 0.512 4.470 3.960 -0.004 0.000 0.295 20 G HA3 0.512 4.470 3.960 -0.004 0.000 0.295 20 G C -0.976 174.113 174.900 0.315 0.000 1.413 20 G CA -0.210 45.063 45.100 0.288 0.000 0.817 20 G HN 1.141 nan 8.290 nan 0.000 0.546 21 T N -1.330 113.329 114.554 0.176 0.000 2.807 21 T HA 0.576 4.924 4.350 -0.004 0.000 0.279 21 T C -0.131 174.633 174.700 0.106 0.000 0.993 21 T CA -0.502 61.684 62.100 0.143 0.000 0.970 21 T CB 1.409 70.317 68.868 0.068 0.000 0.950 21 T HN 0.938 nan 8.240 nan 0.000 0.441 22 V N 5.766 125.755 119.914 0.125 0.000 2.446 22 V HA 0.148 4.266 4.120 -0.004 0.000 0.276 22 V C 1.389 177.496 176.094 0.021 0.000 1.030 22 V CA 0.214 62.549 62.300 0.058 0.000 1.033 22 V CB 0.197 32.053 31.823 0.054 0.000 0.993 22 V HN 1.019 nan 8.190 nan 0.000 0.477 23 E N 3.599 123.800 120.200 0.001 0.000 2.075 23 E HA 0.039 4.387 4.350 -0.004 0.000 0.190 23 E C 0.508 177.102 176.600 -0.009 0.000 0.969 23 E CA 0.669 57.068 56.400 -0.002 0.000 0.815 23 E CB 0.505 30.203 29.700 -0.004 0.000 0.776 23 E HN 0.936 nan 8.360 nan 0.000 0.457 24 E N 0.086 120.276 120.200 -0.016 0.000 2.392 24 E HA 0.367 4.714 4.350 -0.004 0.000 0.279 24 E C -1.283 175.305 176.600 -0.019 0.000 0.964 24 E CA -0.749 55.642 56.400 -0.017 0.000 0.777 24 E CB 1.178 30.871 29.700 -0.012 0.000 1.249 24 E HN -0.173 nan 8.360 nan 0.000 0.449 25 I N 2.755 123.316 120.570 -0.015 0.000 2.371 25 I HA 0.141 4.309 4.170 -0.004 0.000 0.290 25 I C 0.758 176.887 176.117 0.021 0.000 1.028 25 I CA -0.238 61.066 61.300 0.006 0.000 1.345 25 I CB 0.678 38.665 38.000 -0.020 0.000 1.407 25 I HN 0.560 nan 8.210 nan 0.000 0.501 26 M N 4.312 123.943 119.600 0.052 0.000 2.014 26 M HA 0.252 4.729 4.480 -0.004 0.000 0.182 26 M C 0.732 177.069 176.300 0.062 0.000 1.082 26 M CA -0.266 55.063 55.300 0.047 0.000 1.340 26 M CB -0.199 32.433 32.600 0.054 0.000 1.026 26 M HN 0.646 nan 8.290 nan 0.000 0.680 27 N N 0.348 119.084 118.700 0.060 0.000 2.366 27 N HA 0.327 5.065 4.740 -0.004 0.000 0.277 27 N C -0.979 174.599 175.510 0.113 0.000 1.275 27 N CA -0.370 52.716 53.050 0.059 0.000 0.964 27 N CB 0.570 39.074 38.487 0.029 0.000 1.167 27 N HN 0.305 nan 8.380 nan 0.000 0.568 28 V N -0.532 119.442 119.914 0.100 0.000 2.850 28 V HA 0.187 4.305 4.120 -0.004 0.000 0.315 28 V C -0.551 175.618 176.094 0.124 0.000 1.064 28 V CA -0.638 61.752 62.300 0.148 0.000 0.979 28 V CB 1.355 33.249 31.823 0.118 0.000 1.039 28 V HN 0.846 nan 8.190 nan 0.000 0.452 29 D N 3.687 124.192 120.400 0.175 0.000 2.477 29 D HA 0.380 5.017 4.640 -0.004 0.000 0.239 29 D C -1.290 175.065 176.300 0.093 0.000 1.102 29 D CA -1.856 52.239 54.000 0.158 0.000 0.901 29 D CB 1.705 42.700 40.800 0.325 0.000 1.026 29 D HN 0.204 nan 8.370 nan 0.000 0.515 30 P HA -0.177 nan 4.420 nan 0.000 0.219 30 P C 1.323 178.449 177.300 -0.289 0.000 1.146 30 P CA 0.577 63.635 63.100 -0.069 0.000 0.808 30 P CB 0.446 32.139 31.700 -0.013 0.000 0.779 31 V N -0.126 119.662 119.914 -0.210 0.000 2.379 31 V HA -0.158 3.960 4.120 -0.004 0.000 0.245 31 V C 1.845 177.571 176.094 -0.613 0.000 1.044 31 V CA 2.000 64.078 62.300 -0.370 0.000 1.036 31 V CB -1.599 30.048 31.823 -0.294 0.000 0.664 31 V HN 0.208 nan 8.190 nan 0.000 0.453 32 H N -1.650 117.309 119.070 -0.186 0.000 2.652 32 H HA 0.299 4.853 4.556 -0.004 0.000 0.274 32 H C 0.135 175.450 175.328 -0.022 0.000 1.021 32 H CA -0.341 55.659 56.048 -0.081 0.000 1.187 32 H CB -0.056 29.736 29.762 0.050 0.000 1.505 32 H HN 0.427 nan 8.280 nan 0.000 0.530 33 H N 0.665 119.849 119.070 0.191 0.000 2.672 33 H HA -0.146 4.408 4.556 -0.003 0.000 0.325 33 H C -0.047 175.411 175.328 0.217 0.000 1.158 33 H CA 1.196 57.345 56.048 0.169 0.000 1.134 33 H CB -1.981 27.854 29.762 0.121 0.000 1.553 33 H HN 0.590 nan 8.280 nan 0.000 0.419 34 T N -1.984 112.755 114.554 0.308 0.000 2.841 34 T HA 0.718 5.065 4.350 -0.004 0.000 0.296 34 T C -0.439 174.500 174.700 0.399 0.000 1.166 34 T CA -0.763 61.527 62.100 0.316 0.000 1.007 34 T CB 3.189 72.162 68.868 0.174 0.000 1.253 34 T HN 0.360 nan 8.240 nan 0.000 0.511 35 Y N -1.405 119.040 120.300 0.241 0.000 2.665 35 Y HA 0.880 5.427 4.550 -0.005 0.000 0.336 35 Y C -0.715 175.369 175.900 0.307 0.000 1.085 35 Y CA -1.234 56.997 58.100 0.218 0.000 1.096 35 Y CB 1.339 39.880 38.460 0.135 0.000 1.301 35 Y HN 0.739 nan 8.280 nan 0.000 0.493 36 S N 0.097 116.001 115.700 0.340 0.000 2.568 36 S HA 0.796 5.263 4.470 -0.004 0.000 0.293 36 S C -1.396 173.287 174.600 0.138 0.000 1.089 36 S CA -0.572 57.778 58.200 0.249 0.000 0.945 36 S CB 1.584 64.905 63.200 0.202 0.000 1.077 36 S HN 0.815 nan 8.310 nan 0.000 0.485 37 C N 1.353 120.686 119.300 0.054 0.000 2.994 37 C HA 0.586 5.044 4.460 -0.004 0.000 0.305 37 C C -0.277 174.702 174.990 -0.018 0.000 1.251 37 C CA -1.110 57.882 59.018 -0.042 0.000 1.478 37 C CB 1.581 29.177 27.740 -0.240 0.000 1.922 37 C HN 0.939 nan 8.230 nan 0.000 0.472 38 K N 1.415 121.799 120.400 -0.027 0.000 2.227 38 K HA 0.672 4.990 4.320 -0.004 0.000 0.280 38 K C -1.107 175.463 176.600 -0.050 0.000 1.041 38 K CA -0.133 56.136 56.287 -0.031 0.000 0.905 38 K CB 0.656 33.144 32.500 -0.020 0.000 1.068 38 K HN 0.559 nan 8.250 nan 0.000 0.470 39 V N 4.753 124.619 119.914 -0.081 0.000 2.495 39 V HA 0.365 4.483 4.120 -0.004 0.000 0.298 39 V C -0.273 175.779 176.094 -0.070 0.000 1.031 39 V CA -0.938 61.297 62.300 -0.108 0.000 0.871 39 V CB 1.512 33.160 31.823 -0.291 0.000 0.988 39 V HN 0.739 nan 8.190 nan 0.000 0.432 40 R N 3.688 124.174 120.500 -0.023 0.000 2.205 40 R HA 0.519 4.856 4.340 -0.004 0.000 0.342 40 R C -0.855 175.457 176.300 0.020 0.000 1.058 40 R CA -0.332 55.771 56.100 0.004 0.000 0.904 40 R CB 0.866 31.182 30.300 0.028 0.000 1.089 40 R HN 0.595 nan 8.270 nan 0.000 0.471 41 V N 5.720 125.623 119.914 -0.019 0.000 2.740 41 V HA -0.035 4.083 4.120 -0.004 0.000 0.303 41 V C 0.548 176.679 176.094 0.062 0.000 1.054 41 V CA 0.007 62.275 62.300 -0.053 0.000 1.106 41 V CB 1.048 32.733 31.823 -0.230 0.000 0.957 41 V HN 0.914 nan 8.190 nan 0.000 0.486 42 W N 5.023 126.257 121.300 -0.110 0.000 2.846 42 W HA 0.323 4.980 4.660 -0.005 0.000 0.273 42 W C 0.786 177.259 176.519 -0.078 0.000 1.081 42 W CA 0.184 57.492 57.345 -0.061 0.000 1.692 42 W CB 0.350 29.793 29.460 -0.028 0.000 1.106 42 W HN 0.420 nan 8.180 nan 0.000 0.577 43 R N -0.701 119.591 120.500 -0.346 0.000 2.680 43 R HA 0.251 4.588 4.340 -0.004 0.000 0.269 43 R C -1.990 174.086 176.300 -0.372 0.000 1.026 43 R CA -0.891 54.898 56.100 -0.518 0.000 0.889 43 R CB 1.736 31.466 30.300 -0.951 0.000 1.241 43 R HN -0.206 nan 8.270 nan 0.000 0.463 44 Y N 1.757 121.958 120.300 -0.166 0.000 2.308 44 Y HA 0.267 4.814 4.550 -0.005 0.000 0.329 44 Y C 1.295 177.129 175.900 -0.109 0.000 1.111 44 Y CA -0.489 57.547 58.100 -0.106 0.000 1.179 44 Y CB 1.043 39.443 38.460 -0.101 0.000 1.201 44 Y HN 0.386 nan 8.280 nan 0.000 0.483 45 L N 2.185 123.424 121.223 0.026 0.000 2.640 45 L HA 0.313 4.650 4.340 -0.004 0.000 0.230 45 L C 0.195 177.060 176.870 -0.008 0.000 1.123 45 L CA 0.226 55.059 54.840 -0.011 0.000 0.900 45 L CB 0.248 42.281 42.059 -0.044 0.000 1.146 45 L HN 0.550 nan 8.230 nan 0.000 0.484 46 K N -0.685 119.730 120.400 0.025 0.000 2.712 46 K HA 0.326 4.644 4.320 -0.004 0.000 0.274 46 K C 0.052 176.666 176.600 0.023 0.000 1.025 46 K CA 0.218 56.507 56.287 0.003 0.000 0.904 46 K CB 1.200 33.680 32.500 -0.034 0.000 1.392 46 K HN -0.025 nan 8.250 nan 0.000 0.392 47 G N 3.108 111.898 108.800 -0.017 0.000 2.148 47 G HA2 -0.331 3.627 3.960 -0.004 0.000 0.254 47 G HA3 -0.331 3.627 3.960 -0.004 0.000 0.254 47 G C 0.647 175.459 174.900 -0.147 0.000 0.981 47 G CA 0.900 45.974 45.100 -0.043 0.000 0.670 47 G HN 0.720 nan 8.290 nan 0.000 0.528 48 K N 0.770 121.013 120.400 -0.262 0.000 2.044 48 K HA -0.214 4.104 4.320 -0.004 0.000 0.210 48 K C 2.439 178.745 176.600 -0.489 0.000 1.049 48 K CA 2.183 58.074 56.287 -0.661 0.000 0.927 48 K CB -0.284 31.846 32.500 -0.618 0.000 0.713 48 K HN 0.500 nan 8.250 nan 0.000 0.443 49 D N 0.841 121.055 120.400 -0.311 0.000 2.149 49 D HA -0.230 4.408 4.640 -0.004 0.000 0.198 49 D C 2.003 178.117 176.300 -0.311 0.000 0.990 49 D CA 1.373 55.190 54.000 -0.304 0.000 0.839 49 D CB -0.563 40.157 40.800 -0.134 0.000 0.948 49 D HN 0.409 nan 8.370 nan 0.000 0.460 50 I N 0.539 121.007 120.570 -0.170 0.000 2.113 50 I HA -0.242 3.926 4.170 -0.004 0.000 0.238 50 I C 2.680 178.729 176.117 -0.114 0.000 1.070 50 I CA 0.753 62.005 61.300 -0.079 0.000 1.332 50 I CB -0.339 37.640 38.000 -0.035 0.000 1.044 50 I HN -0.088 nan 8.210 nan 0.000 0.402 51 V N 0.767 120.588 119.914 -0.156 0.000 2.380 51 V HA -0.339 3.779 4.120 -0.004 0.000 0.251 51 V C 2.522 178.518 176.094 -0.163 0.000 1.063 51 V CA 2.559 64.785 62.300 -0.123 0.000 1.055 51 V CB -1.089 30.655 31.823 -0.131 0.000 0.657 51 V HN 0.506 nan 8.190 nan 0.000 0.455 52 T N -1.206 113.164 114.554 -0.307 0.000 2.720 52 T HA -0.192 4.156 4.350 -0.004 0.000 0.268 52 T C 1.699 176.245 174.700 -0.256 0.000 1.037 52 T CA 1.724 63.617 62.100 -0.345 0.000 1.144 52 T CB -0.314 68.231 68.868 -0.539 0.000 0.864 52 T HN 0.597 nan 8.240 nan 0.000 0.444 53 H N 0.504 119.545 119.070 -0.049 0.000 2.562 53 H HA 0.243 4.796 4.556 -0.004 0.000 0.267 53 H C 1.692 177.019 175.328 -0.002 0.000 0.959 53 H CA 0.586 56.619 56.048 -0.025 0.000 1.204 53 H CB 0.328 30.075 29.762 -0.026 0.000 1.430 53 H HN 0.551 nan 8.280 nan 0.000 0.545 54 E N 0.065 120.320 120.200 0.092 0.000 2.514 54 E HA 0.165 4.513 4.350 -0.004 0.000 0.215 54 E C -0.079 176.565 176.600 0.075 0.000 0.946 54 E CA 0.032 56.487 56.400 0.092 0.000 1.038 54 E CB 1.488 31.241 29.700 0.090 0.000 1.069 54 E HN 0.091 nan 8.360 nan 0.000 0.503 55 I N 1.936 122.527 120.570 0.034 0.000 2.433 55 I HA 0.286 4.454 4.170 -0.004 0.000 0.292 55 I C -0.277 175.843 176.117 0.006 0.000 1.001 55 I CA -0.795 60.517 61.300 0.019 0.000 1.119 55 I CB 1.783 39.791 38.000 0.012 0.000 1.289 55 I HN 0.008 nan 8.210 nan 0.000 0.438 56 L N 6.377 127.598 121.223 -0.003 0.000 2.283 56 L HA 0.359 4.697 4.340 -0.004 0.000 0.287 56 L C -0.218 176.646 176.870 -0.011 0.000 1.073 56 L CA -0.397 54.439 54.840 -0.007 0.000 0.822 56 L CB 0.638 42.687 42.059 -0.015 0.000 1.186 56 L HN 0.357 nan 8.230 nan 0.000 0.436 57 L N 3.271 124.491 121.223 -0.004 0.000 2.326 57 L HA 0.247 4.585 4.340 -0.004 0.000 0.278 57 L C -0.070 176.799 176.870 -0.003 0.000 1.092 57 L CA -0.444 54.396 54.840 0.000 0.000 0.810 57 L CB 1.176 43.242 42.059 0.011 0.000 1.153 57 L HN 0.517 nan 8.230 nan 0.000 0.439 58 D N 1.933 122.330 120.400 -0.005 0.000 2.232 58 D HA 0.407 5.044 4.640 -0.004 0.000 0.242 58 D C 0.970 177.270 176.300 0.000 0.000 1.093 58 D CA 0.423 54.419 54.000 -0.006 0.000 0.845 58 D CB 1.487 42.280 40.800 -0.011 0.000 1.124 58 D HN 0.708 nan 8.370 nan 0.000 0.467 59 G N 2.453 111.254 108.800 0.002 0.000 2.166 59 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.260 59 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.260 59 G C 1.191 176.098 174.900 0.012 0.000 0.986 59 G CA 0.680 45.784 45.100 0.007 0.000 0.683 59 G HN 1.712 nan 8.290 nan 0.000 0.527 60 G N 0.092 108.899 108.800 0.012 0.000 2.435 60 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.245 60 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.245 60 G C 0.910 175.828 174.900 0.030 0.000 1.073 60 G CA 1.355 46.466 45.100 0.018 0.000 0.638 60 G HN 2.137 nan 8.290 nan 0.000 0.521 61 N N -0.401 118.317 118.700 0.030 0.000 2.240 61 N HA 0.327 5.065 4.740 -0.004 0.000 0.240 61 N C -0.096 175.427 175.510 0.021 0.000 1.277 61 N CA 0.012 53.086 53.050 0.039 0.000 0.873 61 N CB 0.578 39.092 38.487 0.044 0.000 1.222 61 N HN 0.308 nan 8.380 nan 0.000 0.507 62 K N 0.585 120.992 120.400 0.012 0.000 2.292 62 K HA 0.572 4.890 4.320 -0.004 0.000 0.257 62 K C -0.245 176.348 176.600 -0.012 0.000 0.940 62 K CA -0.696 55.588 56.287 -0.006 0.000 0.811 62 K CB 2.467 34.963 32.500 -0.007 0.000 1.120 62 K HN 0.093 nan 8.250 nan 0.000 0.428 63 V N -1.029 118.865 119.914 -0.034 0.000 3.164 63 V HA 0.729 4.846 4.120 -0.004 0.000 0.313 63 V C -0.778 175.286 176.094 -0.049 0.000 1.188 63 V CA -1.000 61.278 62.300 -0.036 0.000 1.058 63 V CB 2.097 33.894 31.823 -0.042 0.000 1.110 63 V HN 0.280 nan 8.190 nan 0.000 0.453 64 V N 1.718 121.609 119.914 -0.038 0.000 2.482 64 V HA 0.549 4.666 4.120 -0.004 0.000 0.295 64 V C -0.865 175.228 176.094 -0.001 0.000 1.026 64 V CA -0.121 62.170 62.300 -0.015 0.000 0.856 64 V CB 1.333 33.154 31.823 -0.004 0.000 1.001 64 V HN 0.731 nan 8.190 nan 0.000 0.424 65 I N 3.995 124.589 120.570 0.040 0.000 2.412 65 I HA 0.773 4.941 4.170 -0.004 0.000 0.296 65 I C 0.820 177.041 176.117 0.172 0.000 0.987 65 I CA 0.356 61.690 61.300 0.055 0.000 1.180 65 I CB 1.804 39.816 38.000 0.019 0.000 1.340 65 I HN 0.671 nan 8.210 nan 0.000 0.455 66 G N 2.095 110.903 108.800 0.013 0.000 2.644 66 G HA2 0.572 4.529 3.960 -0.004 0.000 0.307 66 G HA3 0.572 4.529 3.960 -0.004 0.000 0.307 66 G C 0.405 175.177 174.900 -0.214 0.000 1.250 66 G CA -0.362 44.745 45.100 0.012 0.000 0.996 66 G HN 1.080 nan 8.290 nan 0.000 0.489 67 G N -1.750 106.935 108.800 -0.191 0.000 2.176 67 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.232 67 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.232 67 G C 0.281 175.011 174.900 -0.283 0.000 0.986 67 G CA -0.038 44.906 45.100 -0.260 0.000 0.643 67 G HN 0.600 nan 8.290 nan 0.000 0.522 68 F N 0.928 120.675 119.950 -0.338 0.000 2.563 68 F HA 0.395 4.920 4.527 -0.003 0.000 0.363 68 F C 1.776 177.377 175.800 -0.331 0.000 1.123 68 F CA 2.012 59.688 58.000 -0.539 0.000 1.307 68 F CB 0.996 39.194 39.000 -1.336 0.000 1.115 68 F HN 0.866 nan 8.300 nan 0.000 0.592 69 G N 1.399 110.270 108.800 0.117 0.000 2.141 69 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.242 69 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.242 69 G C -0.203 174.793 174.900 0.160 0.000 0.982 69 G CA -0.118 45.137 45.100 0.259 0.000 0.662 69 G HN 0.737 nan 8.290 nan 0.000 0.527 70 D N 0.689 121.133 120.400 0.072 0.000 2.358 70 D HA 0.329 4.967 4.640 -0.004 0.000 0.258 70 D C -0.270 176.064 176.300 0.056 0.000 1.223 70 D CA -1.766 52.268 54.000 0.056 0.000 0.886 70 D CB 1.133 41.925 40.800 -0.014 0.000 1.120 70 D HN 0.130 nan 8.370 nan 0.000 0.482 71 P HA -0.115 nan 4.420 nan 0.000 0.216 71 P C 1.219 178.538 177.300 0.033 0.000 1.150 71 P CA 0.940 64.073 63.100 0.056 0.000 0.843 71 P CB 0.156 31.893 31.700 0.062 0.000 0.787 72 L N -1.547 119.692 121.223 0.027 0.000 2.711 72 L HA 0.061 4.399 4.340 -0.004 0.000 0.242 72 L C 0.738 177.602 176.870 -0.009 0.000 1.153 72 L CA 0.253 55.099 54.840 0.010 0.000 0.898 72 L CB -0.602 41.464 42.059 0.013 0.000 1.044 72 L HN -0.005 nan 8.230 nan 0.000 0.437 73 I N -2.070 118.494 120.570 -0.010 0.000 2.533 73 I HA 0.125 4.293 4.170 -0.004 0.000 0.290 73 I C 0.734 176.841 176.117 -0.017 0.000 1.056 73 I CA -0.649 60.634 61.300 -0.029 0.000 1.057 73 I CB 2.252 40.223 38.000 -0.047 0.000 1.240 73 I HN -0.000 nan 8.210 nan 0.000 0.423 74 c N 2.106 120.688 118.600 -0.029 0.000 2.473 74 c HA -0.098 4.470 4.570 -0.004 0.000 0.279 74 c C 1.142 175.227 174.090 -0.007 0.000 1.250 74 c CA 0.907 57.225 56.329 -0.018 0.000 1.713 74 c CB -0.627 41.864 42.510 -0.031 0.000 2.066 74 c HN 0.713 nan 8.230 nan 0.000 0.474 75 D N 0.900 121.287 120.400 -0.022 0.000 2.485 75 D HA 0.149 4.787 4.640 -0.004 0.000 0.221 75 D C 0.264 176.573 176.300 0.015 0.000 1.112 75 D CA -0.004 53.994 54.000 -0.003 0.000 0.911 75 D CB -0.423 40.361 40.800 -0.026 0.000 1.019 75 D HN 0.735 nan 8.370 nan 0.000 0.516 76 N N 1.301 120.036 118.700 0.059 0.000 2.197 76 N HA 0.030 4.768 4.740 -0.004 0.000 0.228 76 N C -0.194 175.463 175.510 0.245 0.000 1.212 76 N CA -0.559 52.547 53.050 0.092 0.000 0.883 76 N CB 0.654 39.170 38.487 0.047 0.000 1.107 76 N HN 0.090 nan 8.380 nan 0.000 0.519 77 Q N 1.473 121.418 119.800 0.242 0.000 2.248 77 Q HA 0.553 4.890 4.340 -0.004 0.000 0.263 77 Q C -0.066 176.097 176.000 0.270 0.000 1.007 77 Q CA -0.796 55.195 55.803 0.314 0.000 0.877 77 Q CB 2.837 31.709 28.738 0.223 0.000 1.315 77 Q HN 0.181 nan 8.270 nan 0.000 0.454 78 V N -2.877 117.182 119.914 0.242 0.000 3.258 78 V HA 0.892 5.010 4.120 -0.004 0.000 0.299 78 V C -0.724 175.415 176.094 0.075 0.000 1.376 78 V CA -0.751 61.620 62.300 0.118 0.000 1.063 78 V CB 2.160 34.001 31.823 0.030 0.000 1.103 78 V HN 0.731 nan 8.190 nan 0.000 0.451 79 S N -0.814 114.908 115.700 0.037 0.000 2.651 79 S HA 0.648 5.115 4.470 -0.004 0.000 0.279 79 S C -0.429 174.174 174.600 0.005 0.000 1.148 79 S CA -0.560 57.646 58.200 0.011 0.000 0.837 79 S CB 1.945 65.151 63.200 0.010 0.000 1.138 79 S HN 1.022 nan 8.310 nan 0.000 0.478 80 T N 2.028 116.579 114.554 -0.006 0.000 2.871 80 T HA 0.415 4.763 4.350 -0.004 0.000 0.296 80 T C 1.313 176.017 174.700 0.007 0.000 0.998 80 T CA 1.561 63.660 62.100 -0.003 0.000 1.162 80 T CB -0.061 68.801 68.868 -0.010 0.000 0.947 80 T HN 1.232 nan 8.240 nan 0.000 0.536 81 G N 3.611 112.421 108.800 0.016 0.000 2.195 81 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.246 81 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.246 81 G C -0.092 174.826 174.900 0.030 0.000 0.984 81 G CA -0.302 44.809 45.100 0.018 0.000 0.633 81 G HN 0.671 nan 8.290 nan 0.000 0.525 82 D N 1.221 121.648 120.400 0.045 0.000 2.414 82 D HA 0.515 5.152 4.640 -0.004 0.000 0.242 82 D C 0.465 176.816 176.300 0.085 0.000 1.129 82 D CA 0.874 54.907 54.000 0.055 0.000 0.885 82 D CB 0.980 41.821 40.800 0.067 0.000 1.198 82 D HN 0.087 nan 8.370 nan 0.000 0.437 83 T N 3.894 118.476 114.554 0.047 0.000 2.797 83 T HA 0.618 4.965 4.350 -0.004 0.000 0.279 83 T C 0.117 174.803 174.700 -0.023 0.000 0.991 83 T CA -0.778 61.350 62.100 0.048 0.000 0.979 83 T CB 1.311 70.182 68.868 0.005 0.000 0.943 83 T HN 0.134 nan 8.240 nan 0.000 0.444 84 R N 1.766 122.217 120.500 -0.083 0.000 2.766 84 R HA 0.523 4.861 4.340 -0.004 0.000 0.270 84 R C -1.337 174.732 176.300 -0.385 0.000 1.035 84 R CA -0.833 55.044 56.100 -0.372 0.000 0.911 84 R CB 1.462 31.269 30.300 -0.823 0.000 1.243 84 R HN 0.532 nan 8.270 nan 0.000 0.460 85 I N 2.127 122.490 120.570 -0.345 0.000 2.354 85 I HA 0.328 4.496 4.170 -0.004 0.000 0.286 85 I C -0.764 175.283 176.117 -0.116 0.000 1.007 85 I CA -0.468 60.780 61.300 -0.088 0.000 1.167 85 I CB 0.666 38.716 38.000 0.083 0.000 1.320 85 I HN 0.247 nan 8.210 nan 0.000 0.458 86 F N 6.033 126.041 119.950 0.097 0.000 2.410 86 F HA 0.401 4.927 4.527 -0.002 0.000 0.349 86 F C -0.167 175.670 175.800 0.063 0.000 1.117 86 F CA -0.558 57.513 58.000 0.119 0.000 1.104 86 F CB 0.557 39.591 39.000 0.056 0.000 1.122 86 F HN 0.208 nan 8.300 nan 0.000 0.483 87 F N 3.814 123.830 119.950 0.110 0.000 2.350 87 F HA 0.540 5.065 4.527 -0.004 0.000 0.365 87 F C 0.227 176.047 175.800 0.033 0.000 1.122 87 F CA -0.942 57.090 58.000 0.053 0.000 1.139 87 F CB 0.666 39.670 39.000 0.007 0.000 1.220 87 F HN 0.261 nan 8.300 nan 0.000 0.499 88 V N 0.578 120.566 119.914 0.124 0.000 3.156 88 V HA 0.708 4.826 4.120 -0.004 0.000 0.311 88 V C -0.859 175.256 176.094 0.035 0.000 1.208 88 V CA -0.857 61.478 62.300 0.059 0.000 1.063 88 V CB 2.595 34.436 31.823 0.029 0.000 1.098 88 V HN 0.560 nan 8.190 nan 0.000 0.452 89 N N -0.150 118.555 118.700 0.009 0.000 2.367 89 N HA 0.507 5.245 4.740 -0.004 0.000 0.278 89 N C -3.217 172.292 175.510 -0.001 0.000 1.117 89 N CA -0.934 52.120 53.050 0.007 0.000 0.867 89 N CB 2.778 41.266 38.487 0.003 0.000 1.649 89 N HN 0.468 nan 8.380 nan 0.000 0.479 90 P HA 0.057 nan 4.420 nan 0.000 0.266 90 P C -0.649 176.669 177.300 0.030 0.000 1.195 90 P CA -0.029 63.093 63.100 0.037 0.000 0.768 90 P CB 0.432 32.166 31.700 0.057 0.000 0.838 91 A N 5.409 128.271 122.820 0.069 0.000 2.488 91 A HA 0.315 4.633 4.320 -0.004 0.000 0.249 91 A C -1.954 175.669 177.584 0.066 0.000 1.083 91 A CA -0.854 51.218 52.037 0.058 0.000 0.768 91 A CB -1.171 17.908 19.000 0.132 0.000 1.017 91 A HN 0.417 nan 8.150 nan 0.000 0.496 92 P HA 0.031 nan 4.420 nan 0.000 0.271 92 P C 0.689 177.682 177.300 -0.511 0.000 1.238 92 P CA -0.204 62.642 63.100 -0.424 0.000 0.794 92 P CB 0.436 31.594 31.700 -0.905 0.000 0.959 93 Q N -0.028 119.379 119.800 -0.655 0.000 2.297 93 Q HA -0.150 4.188 4.340 -0.004 0.000 0.204 93 Q C 1.523 177.271 176.000 -0.421 0.000 0.962 93 Q CA 1.276 56.468 55.803 -1.017 0.000 0.879 93 Q CB -0.349 27.882 28.738 -0.846 0.000 0.947 93 Q HN 0.647 nan 8.270 nan 0.000 0.462 94 Y N -2.553 117.676 120.300 -0.119 0.000 2.632 94 Y HA 0.132 4.680 4.550 -0.003 0.000 0.301 94 Y C 1.335 177.311 175.900 0.127 0.000 1.172 94 Y CA 0.297 58.404 58.100 0.010 0.000 1.328 94 Y CB -0.257 38.207 38.460 0.007 0.000 1.016 94 Y HN -0.052 nan 8.280 nan 0.000 0.529 95 M N -0.902 118.728 119.600 0.050 0.000 2.404 95 M HA 0.171 4.649 4.480 -0.004 0.000 0.271 95 M C -0.989 175.573 176.300 0.436 0.000 1.128 95 M CA -0.073 55.374 55.300 0.245 0.000 0.982 95 M CB 0.180 32.823 32.600 0.071 0.000 1.445 95 M HN 0.191 nan 8.290 nan 0.000 0.495 96 W N 1.891 123.210 121.300 0.032 0.000 2.436 96 W HA 0.371 5.032 4.660 0.001 0.000 0.347 96 W C -1.500 175.038 176.519 0.032 0.000 1.136 96 W CA -1.560 55.798 57.345 0.022 0.000 1.286 96 W CB -0.171 29.293 29.460 0.008 0.000 1.253 96 W HN -0.055 nan 8.180 nan 0.000 0.617 97 P HA 0.137 nan 4.420 nan 0.000 0.261 97 P C 0.825 178.065 177.300 -0.099 0.000 1.268 97 P CA 0.496 63.624 63.100 0.047 0.000 0.833 97 P CB 0.229 31.950 31.700 0.036 0.000 1.231 98 A N 1.141 123.918 122.820 -0.073 0.000 1.851 98 A HA -0.182 4.136 4.320 -0.004 0.000 0.216 98 A C 1.746 179.098 177.584 -0.386 0.000 1.195 98 A CA 1.288 53.181 52.037 -0.239 0.000 0.622 98 A CB -1.483 17.352 19.000 -0.275 0.000 0.831 98 A HN 0.272 nan 8.150 nan 0.000 0.444 99 H N -0.946 118.082 119.070 -0.070 0.000 2.537 99 H HA 0.185 4.739 4.556 -0.003 0.000 0.295 99 H C 0.463 175.591 175.328 -0.333 0.000 1.054 99 H CA -0.100 55.873 56.048 -0.125 0.000 1.156 99 H CB -0.359 29.374 29.762 -0.048 0.000 1.468 99 H HN 0.487 nan 8.280 nan 0.000 0.551 100 R N 1.669 121.828 120.500 -0.567 0.000 2.522 100 R HA -0.082 4.256 4.340 -0.004 0.000 0.284 100 R C 0.299 176.188 176.300 -0.685 0.000 1.032 100 R CA 0.309 55.662 56.100 -1.245 0.000 1.049 100 R CB 0.094 29.655 30.300 -1.232 0.000 0.956 100 R HN 0.203 nan 8.270 nan 0.000 0.422 101 N N 1.391 119.723 118.700 -0.613 0.000 2.776 101 N HA -0.193 4.544 4.740 -0.004 0.000 0.249 101 N C -1.708 173.726 175.510 -0.126 0.000 1.111 101 N CA 1.594 54.490 53.050 -0.256 0.000 0.711 101 N CB -0.585 37.761 38.487 -0.236 0.000 1.065 101 N HN 0.801 nan 8.380 nan 0.000 0.556 102 E N -0.181 119.968 120.200 -0.085 0.000 2.277 102 E HA 0.466 4.814 4.350 -0.004 0.000 0.266 102 E C -0.335 176.261 176.600 -0.006 0.000 0.901 102 E CA -0.943 55.441 56.400 -0.027 0.000 0.782 102 E CB 1.449 31.159 29.700 0.015 0.000 1.228 102 E HN 0.118 nan 8.360 nan 0.000 0.424 103 L N 2.722 123.934 121.223 -0.018 0.000 2.307 103 L HA 0.398 4.736 4.340 -0.004 0.000 0.282 103 L C -0.322 176.510 176.870 -0.064 0.000 1.051 103 L CA -0.614 54.211 54.840 -0.025 0.000 0.804 103 L CB 0.700 42.744 42.059 -0.025 0.000 1.197 103 L HN 0.398 nan 8.230 nan 0.000 0.431 104 M N 4.379 123.930 119.600 -0.081 0.000 2.205 104 M HA 0.268 4.745 4.480 -0.004 0.000 0.344 104 M C -0.433 175.783 176.300 -0.139 0.000 1.085 104 M CA -0.993 54.220 55.300 -0.147 0.000 1.001 104 M CB 1.548 34.044 32.600 -0.174 0.000 1.626 104 M HN 0.336 nan 8.290 nan 0.000 0.442 105 L N 4.580 125.667 121.223 -0.227 0.000 2.628 105 L HA -0.064 4.274 4.340 -0.004 0.000 0.274 105 L C 1.278 178.074 176.870 -0.123 0.000 1.209 105 L CA 0.831 55.546 54.840 -0.210 0.000 0.930 105 L CB -0.128 41.663 42.059 -0.447 0.000 1.183 105 L HN 0.743 nan 8.230 nan 0.000 0.492 106 N N 1.027 119.710 118.700 -0.029 0.000 2.414 106 N HA 0.045 4.783 4.740 -0.004 0.000 0.177 106 N C -0.347 175.148 175.510 -0.024 0.000 1.062 106 N CA 0.791 53.834 53.050 -0.010 0.000 0.890 106 N CB 0.513 39.026 38.487 0.044 0.000 1.070 106 N HN 0.760 nan 8.380 nan 0.000 0.454 107 S N -1.221 114.463 115.700 -0.027 0.000 2.615 107 S HA 0.397 4.865 4.470 -0.004 0.000 0.269 107 S C -0.772 173.739 174.600 -0.148 0.000 1.161 107 S CA -0.761 57.372 58.200 -0.112 0.000 0.817 107 S CB 1.146 64.230 63.200 -0.193 0.000 1.131 107 S HN 0.077 nan 8.310 nan 0.000 0.467 108 S N 0.993 116.585 115.700 -0.180 0.000 2.715 108 S HA 0.063 4.531 4.470 -0.004 0.000 0.318 108 S C 0.307 174.809 174.600 -0.162 0.000 1.242 108 S CA -0.088 58.019 58.200 -0.156 0.000 1.044 108 S CB -0.731 62.373 63.200 -0.159 0.000 0.760 108 S HN 0.520 nan 8.310 nan 0.000 0.501 109 L N 3.139 124.304 121.223 -0.098 0.000 2.439 109 L HA 0.351 4.689 4.340 -0.004 0.000 0.269 109 L C 0.460 177.267 176.870 -0.104 0.000 1.179 109 L CA 0.209 54.984 54.840 -0.109 0.000 0.828 109 L CB 0.224 42.224 42.059 -0.100 0.000 1.106 109 L HN 0.533 nan 8.230 nan 0.000 0.467 110 M N 2.155 121.700 119.600 -0.092 0.000 2.535 110 M HA 0.473 4.951 4.480 -0.004 0.000 0.314 110 M C -0.652 175.612 176.300 -0.060 0.000 1.153 110 M CA -1.004 54.267 55.300 -0.048 0.000 0.924 110 M CB 2.180 34.797 32.600 0.029 0.000 1.710 110 M HN 0.405 nan 8.290 nan 0.000 0.451 111 R N 1.602 122.080 120.500 -0.037 0.000 2.582 111 R HA 0.388 4.726 4.340 -0.004 0.000 0.271 111 R C -0.399 175.891 176.300 -0.016 0.000 1.078 111 R CA -0.563 55.516 56.100 -0.035 0.000 1.127 111 R CB 0.236 30.521 30.300 -0.024 0.000 1.038 111 R HN 0.580 nan 8.270 nan 0.000 0.500 112 I N 3.225 123.783 120.570 -0.020 0.000 2.372 112 I HA 0.036 4.204 4.170 -0.004 0.000 0.298 112 I C 0.714 176.827 176.117 -0.006 0.000 1.137 112 I CA 0.450 61.748 61.300 -0.005 0.000 1.314 112 I CB -1.086 36.901 38.000 -0.021 0.000 1.444 112 I HN 0.558 nan 8.210 nan 0.000 0.541 113 T N 2.669 117.229 114.554 0.011 0.000 2.896 113 T HA 0.540 4.887 4.350 -0.004 0.000 0.297 113 T C 1.089 175.805 174.700 0.026 0.000 1.108 113 T CA -0.809 61.297 62.100 0.009 0.000 1.004 113 T CB 1.971 70.843 68.868 0.006 0.000 1.159 113 T HN 0.283 nan 8.240 nan 0.000 0.499 114 L N 0.559 121.796 121.223 0.023 0.000 2.046 114 L HA -0.029 4.309 4.340 -0.004 0.000 0.208 114 L C 3.148 180.042 176.870 0.039 0.000 1.077 114 L CA 1.334 56.196 54.840 0.037 0.000 0.747 114 L CB -0.414 41.663 42.059 0.029 0.000 0.896 114 L HN 0.805 nan 8.230 nan 0.000 0.432 115 R N 0.590 121.107 120.500 0.028 0.000 2.096 115 R HA -0.224 4.114 4.340 -0.004 0.000 0.240 115 R C 1.926 178.251 176.300 0.041 0.000 1.139 115 R CA 2.331 58.446 56.100 0.026 0.000 0.952 115 R CB -0.305 30.005 30.300 0.016 0.000 0.854 115 R HN 0.513 nan 8.270 nan 0.000 0.436 116 N N 0.021 118.748 118.700 0.046 0.000 2.058 116 N HA -0.154 4.584 4.740 -0.004 0.000 0.191 116 N C 1.986 177.549 175.510 0.087 0.000 1.037 116 N CA 1.370 54.459 53.050 0.066 0.000 0.848 116 N CB -0.131 38.391 38.487 0.059 0.000 1.021 116 N HN 0.158 nan 8.380 nan 0.000 0.422 117 L N 1.411 122.683 121.223 0.083 0.000 2.043 117 L HA -0.214 4.124 4.340 -0.004 0.000 0.212 117 L C 2.241 179.166 176.870 0.091 0.000 1.075 117 L CA 1.379 56.276 54.840 0.096 0.000 0.752 117 L CB -0.437 41.688 42.059 0.110 0.000 0.891 117 L HN 0.282 nan 8.230 nan 0.000 0.432 118 E N -0.090 120.157 120.200 0.080 0.000 2.015 118 E HA -0.221 4.127 4.350 -0.004 0.000 0.191 118 E C 2.095 178.759 176.600 0.107 0.000 0.991 118 E CA 1.272 57.720 56.400 0.079 0.000 0.802 118 E CB -0.122 29.607 29.700 0.049 0.000 0.759 118 E HN 0.517 nan 8.360 nan 0.000 0.447 119 E N 0.601 120.859 120.200 0.096 0.000 2.070 119 E HA -0.199 4.149 4.350 -0.004 0.000 0.197 119 E C 2.301 179.000 176.600 0.166 0.000 1.004 119 E CA 1.370 57.846 56.400 0.128 0.000 0.805 119 E CB -0.123 29.633 29.700 0.093 0.000 0.744 119 E HN 0.063 nan 8.360 nan 0.000 0.451 120 V N 1.560 121.562 119.914 0.147 0.000 2.261 120 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 120 V C 2.185 178.344 176.094 0.108 0.000 1.047 120 V CA 1.983 64.374 62.300 0.151 0.000 1.015 120 V CB -0.531 31.381 31.823 0.148 0.000 0.642 120 V HN 0.248 nan 8.190 nan 0.000 0.446 121 E N -0.742 119.515 120.200 0.097 0.000 2.097 121 E HA -0.321 4.027 4.350 -0.004 0.000 0.196 121 E C 2.138 178.793 176.600 0.092 0.000 1.000 121 E CA 1.912 58.358 56.400 0.077 0.000 0.804 121 E CB -0.243 29.503 29.700 0.077 0.000 0.740 121 E HN 0.773 nan 8.360 nan 0.000 0.454 122 H N 0.015 119.112 119.070 0.045 0.000 2.293 122 H HA -0.124 4.429 4.556 -0.004 0.000 0.300 122 H C 2.225 177.585 175.328 0.054 0.000 1.082 122 H CA 1.910 57.984 56.048 0.044 0.000 1.308 122 H CB -0.657 29.130 29.762 0.041 0.000 1.375 122 H HN 0.191 nan 8.280 nan 0.000 0.495 123 C N -0.314 118.994 119.300 0.014 0.000 2.411 123 C HA -0.103 4.354 4.460 -0.004 0.000 0.279 123 C C 2.902 177.887 174.990 -0.009 0.000 1.288 123 C CA 1.101 60.105 59.018 -0.022 0.000 1.764 123 C CB -1.251 26.540 27.740 0.085 0.000 1.974 123 C HN 0.534 nan 8.230 nan 0.000 0.498 124 V N 0.376 120.302 119.914 0.019 0.000 2.358 124 V HA -0.148 3.970 4.120 -0.004 0.000 0.246 124 V C 2.470 178.572 176.094 0.014 0.000 1.047 124 V CA 2.396 64.718 62.300 0.037 0.000 1.035 124 V CB -0.698 31.137 31.823 0.020 0.000 0.658 124 V HN 0.568 nan 8.190 nan 0.000 0.452 125 E N -0.040 120.137 120.200 -0.039 0.000 2.158 125 E HA -0.163 4.185 4.350 -0.004 0.000 0.191 125 E C 2.203 178.746 176.600 -0.095 0.000 0.982 125 E CA 0.875 57.240 56.400 -0.058 0.000 0.823 125 E CB -0.185 29.488 29.700 -0.046 0.000 0.766 125 E HN 0.447 nan 8.360 nan 0.000 0.468 126 E N -0.186 119.908 120.200 -0.176 0.000 2.051 126 E HA -0.225 4.123 4.350 -0.004 0.000 0.192 126 E C 1.904 178.486 176.600 -0.029 0.000 0.991 126 E CA 1.460 57.763 56.400 -0.163 0.000 0.799 126 E CB -0.371 29.169 29.700 -0.268 0.000 0.748 126 E HN 0.447 nan 8.360 nan 0.000 0.449 127 H N 0.498 119.519 119.070 -0.081 0.000 2.423 127 H HA 0.048 4.602 4.556 -0.004 0.000 0.297 127 H C 1.849 177.157 175.328 -0.034 0.000 1.075 127 H CA 1.557 57.580 56.048 -0.042 0.000 1.342 127 H CB -0.034 29.713 29.762 -0.024 0.000 1.395 127 H HN -0.076 nan 8.280 nan 0.000 0.530 128 R N 0.641 121.052 120.500 -0.150 0.000 2.357 128 R HA -0.013 4.325 4.340 -0.004 0.000 0.202 128 R C -0.211 175.994 176.300 -0.159 0.000 1.047 128 R CA 0.393 56.377 56.100 -0.193 0.000 1.034 128 R CB 0.005 30.250 30.300 -0.091 0.000 0.875 128 R HN 0.207 nan 8.270 nan 0.000 0.473 129 K N 1.338 121.656 120.400 -0.136 0.000 2.290 129 K HA 0.238 4.556 4.320 -0.004 0.000 0.250 129 K C -0.695 175.849 176.600 -0.093 0.000 1.092 129 K CA -0.152 56.082 56.287 -0.089 0.000 1.006 129 K CB 0.897 33.365 32.500 -0.053 0.000 1.549 129 K HN 0.068 nan 8.250 nan 0.000 0.436 130 L N 0.000 121.159 121.223 -0.107 0.000 2.949 130 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 130 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 130 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502