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 1sbk_1_C DATA FIRST_RESID 2 DATA SEQUENCE IWKRKITLEA LNAXGEGNXV GFLDIRFEHI GDDTLEATXP VDSRTKQPFG DATA SEQUENCE LLHGGASVVL AESIGSVAGY LCTEGEQKVV GLEINANHVR SAREGRVRGV DATA SEQUENCE CKPLHLGSRH QVWQIEIFDE KGRLCCSSRL TTAILLE 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 175.895 176.117 -0.370 0.000 1.063 2 I CA 0.000 61.003 61.300 -0.495 0.000 1.566 2 I CB 0.000 37.630 38.000 -0.617 0.000 1.214 3 W N 4.624 125.955 121.300 0.051 0.000 2.223 3 W HA 0.354 5.019 4.660 0.007 0.000 0.334 3 W C 1.074 177.592 176.519 -0.002 0.000 1.334 3 W CA -0.562 56.800 57.345 0.029 0.000 1.246 3 W CB 0.354 29.823 29.460 0.015 0.000 1.184 3 W HN -0.091 nan 8.180 nan 0.000 0.563 4 K N 2.450 122.982 120.400 0.220 0.000 2.373 4 K HA 0.230 4.554 4.320 0.007 0.000 0.200 4 K C 0.330 176.959 176.600 0.048 0.000 1.054 4 K CA 0.161 56.500 56.287 0.087 0.000 1.065 4 K CB 0.603 33.120 32.500 0.029 0.000 0.886 4 K HN 0.479 nan 8.250 nan 0.000 0.546 5 R N 1.428 121.963 120.500 0.059 0.000 2.740 5 R HA 0.283 4.627 4.340 0.007 0.000 0.282 5 R C -0.416 175.879 176.300 -0.007 0.000 0.969 5 R CA -0.710 55.385 56.100 -0.009 0.000 0.918 5 R CB 1.998 32.250 30.300 -0.080 0.000 1.175 5 R HN -0.034 nan 8.270 nan 0.000 0.464 6 K N 2.296 122.679 120.400 -0.028 0.000 2.110 6 K HA 0.656 4.980 4.320 0.007 0.000 0.263 6 K C -0.680 175.868 176.600 -0.086 0.000 0.975 6 K CA -0.560 55.696 56.287 -0.052 0.000 0.895 6 K CB 1.687 34.168 32.500 -0.032 0.000 1.060 6 K HN 0.563 nan 8.250 nan 0.000 0.448 7 I N 0.699 121.190 120.570 -0.133 0.000 2.842 7 I HA 0.156 4.330 4.170 0.007 0.000 0.296 7 I C -1.451 174.564 176.117 -0.169 0.000 1.538 7 I CA -0.378 60.834 61.300 -0.147 0.000 0.994 7 I CB 2.722 40.614 38.000 -0.181 0.000 1.372 7 I HN 0.871 nan 8.210 nan 0.000 0.478 8 T N 5.439 119.907 114.554 -0.143 0.000 2.943 8 T HA 0.435 4.789 4.350 0.007 0.000 0.284 8 T C 1.085 175.697 174.700 -0.147 0.000 1.015 8 T CA -0.607 61.416 62.100 -0.129 0.000 1.042 8 T CB 1.658 70.474 68.868 -0.088 0.000 1.055 8 T HN 0.472 nan 8.240 nan 0.000 0.500 9 L N 0.600 121.752 121.223 -0.117 0.000 2.156 9 L HA -0.048 4.296 4.340 0.007 0.000 0.208 9 L C 2.631 179.470 176.870 -0.053 0.000 1.095 9 L CA 1.331 56.121 54.840 -0.083 0.000 0.770 9 L CB -0.427 41.615 42.059 -0.030 0.000 0.914 9 L HN 0.755 nan 8.230 nan 0.000 0.439 10 E N 0.345 120.514 120.200 -0.052 0.000 2.058 10 E HA -0.247 4.107 4.350 0.007 0.000 0.194 10 E C 2.329 178.898 176.600 -0.052 0.000 0.997 10 E CA 1.315 57.692 56.400 -0.039 0.000 0.801 10 E CB -0.204 29.473 29.700 -0.038 0.000 0.746 10 E HN 0.507 nan 8.360 nan 0.000 0.450 11 A N 1.297 124.072 122.820 -0.075 0.000 1.877 11 A HA -0.179 4.145 4.320 0.007 0.000 0.216 11 A C 2.231 179.751 177.584 -0.106 0.000 1.186 11 A CA 1.128 53.114 52.037 -0.084 0.000 0.620 11 A CB -0.784 18.160 19.000 -0.092 0.000 0.822 11 A HN 0.125 nan 8.150 nan 0.000 0.443 12 L N -0.161 120.967 121.223 -0.158 0.000 1.971 12 L HA -0.286 4.058 4.340 0.007 0.000 0.215 12 L C 2.434 179.258 176.870 -0.076 0.000 1.072 12 L CA 1.734 56.431 54.840 -0.237 0.000 0.758 12 L CB -0.828 40.943 42.059 -0.481 0.000 0.889 12 L HN 0.427 nan 8.230 nan 0.000 0.433 13 N N 0.141 118.854 118.700 0.021 0.000 2.149 13 N HA -0.076 4.668 4.740 0.007 0.000 0.188 13 N C 0.959 176.472 175.510 0.005 0.000 1.019 13 N CA 1.039 54.136 53.050 0.078 0.000 0.857 13 N CB -0.378 38.150 38.487 0.069 0.000 0.997 13 N HN 0.330 nan 8.380 nan 0.000 0.426 17 E N 1.192 121.304 120.200 -0.146 0.000 2.415 17 E HA 0.416 4.770 4.350 0.007 0.000 0.260 17 E C 1.269 177.716 176.600 -0.254 0.000 1.016 17 E CA 1.144 57.410 56.400 -0.224 0.000 0.924 17 E CB 0.825 30.433 29.700 -0.153 0.000 0.961 17 E HN 0.999 nan 8.360 nan 0.000 0.459 18 G N 3.409 111.932 108.800 -0.461 0.000 2.176 18 G HA2 -0.281 3.683 3.960 0.007 0.000 0.232 18 G HA3 -0.281 3.683 3.960 0.007 0.000 0.232 18 G C 0.217 175.030 174.900 -0.145 0.000 0.986 18 G CA 0.357 45.275 45.100 -0.303 0.000 0.643 18 G HN 0.632 nan 8.290 nan 0.000 0.522 22 G N -0.090 108.653 108.800 -0.095 0.000 2.440 22 G HA2 -0.237 3.727 3.960 0.007 0.000 0.218 22 G HA3 -0.237 3.727 3.960 0.007 0.000 0.218 22 G C 1.285 176.075 174.900 -0.183 0.000 1.154 22 G CA 1.550 46.532 45.100 -0.196 0.000 0.767 22 G HN 0.493 nan 8.290 nan 0.000 0.552 23 F N 0.016 119.959 119.950 -0.012 0.000 2.604 23 F HA 0.238 4.768 4.527 0.006 0.000 0.298 23 F C 2.067 177.855 175.800 -0.020 0.000 1.131 23 F CA 0.167 58.157 58.000 -0.015 0.000 1.457 23 F CB 0.187 39.177 39.000 -0.016 0.000 1.095 23 F HN 0.035 nan 8.300 nan 0.000 0.574 24 L N -0.585 120.716 121.223 0.129 0.000 2.640 24 L HA 0.078 4.422 4.340 0.007 0.000 0.230 24 L C 0.210 177.093 176.870 0.023 0.000 1.123 24 L CA 0.034 54.911 54.840 0.063 0.000 0.900 24 L CB -0.241 41.838 42.059 0.033 0.000 1.146 24 L HN 0.030 nan 8.230 nan 0.000 0.484 25 D N 1.324 121.731 120.400 0.013 0.000 2.708 25 D HA -0.236 4.408 4.640 0.007 0.000 0.236 25 D C -0.088 176.189 176.300 -0.037 0.000 1.146 25 D CA 0.502 54.495 54.000 -0.013 0.000 0.662 25 D CB -0.926 39.875 40.800 0.001 0.000 1.059 25 D HN 0.249 nan 8.370 nan 0.000 0.428 26 I N 0.807 121.341 120.570 -0.059 0.000 2.396 26 I HA 0.252 4.426 4.170 0.007 0.000 0.289 26 I C 0.891 176.916 176.117 -0.154 0.000 1.056 26 I CA -0.132 61.096 61.300 -0.121 0.000 1.365 26 I CB 0.819 38.731 38.000 -0.146 0.000 1.407 26 I HN -0.019 nan 8.210 nan 0.000 0.509 27 R N 5.511 125.904 120.500 -0.179 0.000 2.534 27 R HA 0.482 4.826 4.340 0.007 0.000 0.301 27 R C -1.276 174.898 176.300 -0.211 0.000 0.961 27 R CA -0.567 55.457 56.100 -0.126 0.000 0.871 27 R CB 1.584 31.860 30.300 -0.039 0.000 1.170 27 R HN 0.300 nan 8.270 nan 0.000 0.446 28 F N 1.774 121.710 119.950 -0.024 0.000 2.445 28 F HA 0.163 4.694 4.527 0.006 0.000 0.359 28 F C 1.193 176.986 175.800 -0.010 0.000 1.101 28 F CA 0.241 58.228 58.000 -0.022 0.000 1.177 28 F CB 1.122 40.089 39.000 -0.054 0.000 1.110 28 F HN 0.576 nan 8.300 nan 0.000 0.522 29 E N 0.921 121.206 120.200 0.141 0.000 2.539 29 E HA 0.055 4.409 4.350 0.007 0.000 0.215 29 E C -0.249 176.454 176.600 0.172 0.000 0.965 29 E CA 0.043 56.514 56.400 0.118 0.000 1.019 29 E CB 0.803 30.549 29.700 0.077 0.000 1.059 29 E HN 0.427 nan 8.360 nan 0.000 0.496 30 H N 0.161 119.277 119.070 0.077 0.000 3.086 30 H HA 0.361 4.921 4.556 0.006 0.000 0.353 30 H C -1.943 173.426 175.328 0.067 0.000 1.134 30 H CA -0.773 55.311 56.048 0.061 0.000 1.248 30 H CB 1.929 31.726 29.762 0.058 0.000 1.878 30 H HN 0.040 nan 8.280 nan 0.000 0.527 31 I N 4.345 124.717 120.570 -0.330 0.000 2.468 31 I HA 0.523 4.697 4.170 0.007 0.000 0.284 31 I C -0.226 175.838 176.117 -0.090 0.000 1.038 31 I CA 0.056 61.277 61.300 -0.133 0.000 1.083 31 I CB 1.049 38.881 38.000 -0.281 0.000 1.223 31 I HN 0.649 nan 8.210 nan 0.000 0.443 32 G N 4.449 113.435 108.800 0.310 0.000 2.671 32 G HA2 0.223 4.187 3.960 0.007 0.000 0.275 32 G HA3 0.223 4.187 3.960 0.007 0.000 0.275 32 G C 0.225 175.408 174.900 0.472 0.000 1.368 32 G CA -0.217 45.108 45.100 0.376 0.000 1.044 32 G HN 0.536 nan 8.290 nan 0.000 0.543 33 D N -0.059 120.526 120.400 0.308 0.000 2.144 33 D HA -0.058 4.586 4.640 0.007 0.000 0.199 33 D C 0.894 177.215 176.300 0.036 0.000 0.984 33 D CA 1.824 55.947 54.000 0.205 0.000 0.834 33 D CB 0.120 40.975 40.800 0.092 0.000 0.955 33 D HN 0.559 nan 8.370 nan 0.000 0.465 34 D N -2.096 118.352 120.400 0.080 0.000 2.672 34 D HA 0.112 4.756 4.640 0.007 0.000 0.287 34 D C -0.502 175.902 176.300 0.173 0.000 1.559 34 D CA -0.303 53.637 54.000 -0.100 0.000 0.796 34 D CB 0.186 40.914 40.800 -0.119 0.000 1.181 34 D HN -0.211 nan 8.370 nan 0.000 0.458 35 T N 0.460 115.263 114.554 0.414 0.000 2.900 35 T HA 0.638 4.992 4.350 0.007 0.000 0.295 35 T C -1.589 173.436 174.700 0.542 0.000 1.044 35 T CA -0.696 61.663 62.100 0.432 0.000 0.995 35 T CB 2.264 71.303 68.868 0.285 0.000 1.072 35 T HN 0.068 nan 8.240 nan 0.000 0.473 36 L N 2.183 123.663 121.223 0.427 0.000 2.436 36 L HA 0.635 4.979 4.340 0.007 0.000 0.268 36 L C -1.141 175.892 176.870 0.271 0.000 0.974 36 L CA -0.265 54.768 54.840 0.322 0.000 0.826 36 L CB 1.844 44.047 42.059 0.241 0.000 1.291 36 L HN 0.682 nan 8.230 nan 0.000 0.406 37 E N 3.349 123.704 120.200 0.258 0.000 2.288 37 E HA 0.888 5.242 4.350 0.007 0.000 0.268 37 E C -1.372 175.281 176.600 0.087 0.000 0.885 37 E CA -1.043 55.456 56.400 0.164 0.000 0.767 37 E CB 2.260 32.040 29.700 0.133 0.000 1.220 37 E HN 0.742 nan 8.360 nan 0.000 0.427 38 A N 1.240 124.024 122.820 -0.060 0.000 2.572 38 A HA 0.725 5.049 4.320 0.007 0.000 0.295 38 A C -0.462 177.030 177.584 -0.153 0.000 1.072 38 A CA -0.693 51.186 52.037 -0.262 0.000 0.691 38 A CB 1.630 20.174 19.000 -0.760 0.000 1.291 38 A HN 0.585 nan 8.150 nan 0.000 0.404 42 V N 2.134 122.054 119.914 0.010 0.000 2.259 42 V HA 0.550 4.674 4.120 0.007 0.000 0.267 42 V C -0.210 175.892 176.094 0.013 0.000 1.051 42 V CA 0.070 62.378 62.300 0.013 0.000 0.830 42 V CB 0.176 32.008 31.823 0.015 0.000 1.080 42 V HN 0.888 nan 8.190 nan 0.000 0.467 43 D N 1.895 122.303 120.400 0.014 0.000 2.838 43 D HA 0.191 4.835 4.640 0.007 0.000 0.334 43 D C 1.241 177.548 176.300 0.012 0.000 1.315 43 D CA 0.120 54.127 54.000 0.012 0.000 0.917 43 D CB 0.687 41.493 40.800 0.010 0.000 1.435 43 D HN 0.194 nan 8.370 nan 0.000 0.517 44 S N -0.467 115.237 115.700 0.007 0.000 2.428 44 S HA -0.330 4.144 4.470 0.007 0.000 0.240 44 S C 1.525 176.124 174.600 -0.001 0.000 1.036 44 S CA 1.425 59.626 58.200 0.001 0.000 1.009 44 S CB -0.620 62.577 63.200 -0.005 0.000 0.803 44 S HN 0.529 nan 8.310 nan 0.000 0.486 45 R N 0.854 121.355 120.500 0.000 0.000 2.200 45 R HA 0.062 4.406 4.340 0.007 0.000 0.208 45 R C 1.774 178.068 176.300 -0.010 0.000 1.033 45 R CA 1.425 57.521 56.100 -0.006 0.000 1.000 45 R CB -0.196 30.107 30.300 0.006 0.000 0.906 45 R HN 0.772 nan 8.270 nan 0.000 0.462 46 T N -2.842 111.716 114.554 0.006 0.000 3.145 46 T HA 0.302 4.656 4.350 0.007 0.000 0.281 46 T C 0.220 174.956 174.700 0.060 0.000 1.003 46 T CA -0.529 61.580 62.100 0.015 0.000 0.901 46 T CB 0.410 69.286 68.868 0.013 0.000 1.112 46 T HN -0.141 nan 8.240 nan 0.000 0.535 47 K N 1.780 122.217 120.400 0.061 0.000 2.118 47 K HA 0.523 4.847 4.320 0.007 0.000 0.254 47 K C -0.019 176.661 176.600 0.134 0.000 0.961 47 K CA -0.814 55.521 56.287 0.081 0.000 0.876 47 K CB 1.402 33.928 32.500 0.044 0.000 1.077 47 K HN 0.413 nan 8.250 nan 0.000 0.440 48 Q N 0.771 120.646 119.800 0.125 0.000 2.180 48 Q HA 0.284 4.628 4.340 0.007 0.000 0.241 48 Q C -2.193 173.859 176.000 0.087 0.000 0.970 48 Q CA -1.622 54.260 55.803 0.132 0.000 0.919 48 Q CB 0.130 28.853 28.738 -0.024 0.000 1.222 48 Q HN 0.166 nan 8.270 nan 0.000 0.482 49 P HA -0.187 nan 4.420 nan 0.000 0.218 49 P C -0.261 176.906 177.300 -0.222 0.000 1.152 49 P CA 1.400 64.448 63.100 -0.086 0.000 0.857 49 P CB 0.047 31.679 31.700 -0.113 0.000 0.787 50 F N -1.998 117.941 119.950 -0.018 0.000 2.701 50 F HA 0.362 4.893 4.527 0.007 0.000 0.295 50 F C 1.804 177.594 175.800 -0.016 0.000 1.165 50 F CA 0.586 58.575 58.000 -0.018 0.000 1.399 50 F CB -0.613 38.372 39.000 -0.026 0.000 0.996 50 F HN -0.006 nan 8.300 nan 0.000 0.513 51 G N -0.105 108.742 108.800 0.079 0.000 2.199 51 G HA2 -0.280 3.684 3.960 0.007 0.000 0.254 51 G HA3 -0.280 3.684 3.960 0.007 0.000 0.254 51 G C 0.314 175.244 174.900 0.051 0.000 0.982 51 G CA 0.034 45.166 45.100 0.053 0.000 0.632 51 G HN 0.287 nan 8.290 nan 0.000 0.529 52 L N 0.469 121.728 121.223 0.060 0.000 2.400 52 L HA 0.576 4.920 4.340 0.007 0.000 0.264 52 L C 1.312 178.193 176.870 0.020 0.000 1.061 52 L CA -1.161 53.696 54.840 0.028 0.000 0.799 52 L CB 1.075 43.139 42.059 0.009 0.000 1.240 52 L HN 0.080 nan 8.230 nan 0.000 0.461 53 L N 1.904 123.130 121.223 0.005 0.000 2.559 53 L HA -0.019 4.325 4.340 0.007 0.000 0.274 53 L C 0.358 177.229 176.870 0.002 0.000 1.205 53 L CA 0.071 54.917 54.840 0.011 0.000 0.907 53 L CB 0.117 42.172 42.059 -0.007 0.000 1.153 53 L HN 0.547 nan 8.230 nan 0.000 0.490 54 H N 4.041 123.080 119.070 -0.051 0.000 2.803 54 H HA 0.014 4.574 4.556 0.006 0.000 0.330 54 H C 1.000 176.250 175.328 -0.129 0.000 1.057 54 H CA 0.685 56.693 56.048 -0.067 0.000 1.458 54 H CB 1.742 31.485 29.762 -0.031 0.000 1.470 54 H HN 0.848 nan 8.280 nan 0.000 0.560 55 G N 3.479 112.167 108.800 -0.187 0.000 2.450 55 G HA2 -0.280 3.684 3.960 0.007 0.000 0.220 55 G HA3 -0.280 3.684 3.960 0.007 0.000 0.220 55 G C 1.652 176.602 174.900 0.083 0.000 1.130 55 G CA 0.623 45.501 45.100 -0.369 0.000 0.760 55 G HN 0.709 nan 8.290 nan 0.000 0.557 56 G N 0.954 110.009 108.800 0.424 0.000 2.408 56 G HA2 0.083 4.047 3.960 0.007 0.000 0.217 56 G HA3 0.083 4.047 3.960 0.007 0.000 0.217 56 G C 2.032 176.987 174.900 0.093 0.000 1.150 56 G CA 1.379 46.617 45.100 0.230 0.000 0.776 56 G HN 0.623 nan 8.290 nan 0.000 0.542 57 A N 0.961 123.826 122.820 0.075 0.000 1.908 57 A HA -0.045 4.279 4.320 0.007 0.000 0.218 57 A C 2.701 180.307 177.584 0.037 0.000 1.181 57 A CA 2.343 54.392 52.037 0.021 0.000 0.627 57 A CB -0.696 18.323 19.000 0.030 0.000 0.818 57 A HN 0.309 nan 8.150 nan 0.000 0.445 58 S N -0.592 115.142 115.700 0.057 0.000 2.368 58 S HA -0.125 4.349 4.470 0.007 0.000 0.225 58 S C 1.844 176.493 174.600 0.083 0.000 1.030 58 S CA 1.451 59.691 58.200 0.065 0.000 0.999 58 S CB -0.404 62.850 63.200 0.090 0.000 0.844 58 S HN 0.357 nan 8.310 nan 0.000 0.459 59 V N 1.307 121.289 119.914 0.113 0.000 2.515 59 V HA -0.090 4.034 4.120 0.007 0.000 0.250 59 V C 2.245 178.375 176.094 0.060 0.000 1.058 59 V CA 1.058 63.416 62.300 0.097 0.000 1.064 59 V CB -0.655 31.238 31.823 0.117 0.000 0.675 59 V HN 0.318 nan 8.190 nan 0.000 0.461 60 V N -0.103 119.837 119.914 0.043 0.000 2.287 60 V HA -0.259 3.865 4.120 0.007 0.000 0.248 60 V C 2.386 178.487 176.094 0.012 0.000 1.053 60 V CA 2.236 64.549 62.300 0.022 0.000 1.027 60 V CB -0.539 31.286 31.823 0.004 0.000 0.646 60 V HN 0.525 nan 8.190 nan 0.000 0.447 61 L N 0.702 121.928 121.223 0.005 0.000 2.017 61 L HA -0.062 4.282 4.340 0.007 0.000 0.208 61 L C 2.445 179.314 176.870 -0.002 0.000 1.073 61 L CA 2.379 57.207 54.840 -0.021 0.000 0.745 61 L CB -1.004 41.041 42.059 -0.024 0.000 0.894 61 L HN 0.217 nan 8.230 nan 0.000 0.432 62 A N -0.745 122.093 122.820 0.029 0.000 1.865 62 A HA -0.292 4.032 4.320 0.007 0.000 0.217 62 A C 2.338 179.951 177.584 0.049 0.000 1.191 62 A CA 1.928 53.994 52.037 0.049 0.000 0.623 62 A CB -0.850 18.188 19.000 0.064 0.000 0.826 62 A HN 0.595 nan 8.150 nan 0.000 0.444 63 E N -0.322 119.907 120.200 0.048 0.000 2.153 63 E HA -0.122 4.232 4.350 0.007 0.000 0.194 63 E C 2.154 178.775 176.600 0.036 0.000 0.988 63 E CA 1.195 57.623 56.400 0.046 0.000 0.811 63 E CB -0.047 29.682 29.700 0.048 0.000 0.746 63 E HN 0.585 nan 8.360 nan 0.000 0.466 64 S N 0.171 115.894 115.700 0.037 0.000 2.355 64 S HA -0.110 4.364 4.470 0.007 0.000 0.222 64 S C 1.910 176.590 174.600 0.135 0.000 1.031 64 S CA 1.079 59.321 58.200 0.070 0.000 0.993 64 S CB -0.154 63.069 63.200 0.039 0.000 0.859 64 S HN 0.290 nan 8.310 nan 0.000 0.453 65 I N 1.395 122.020 120.570 0.092 0.000 2.202 65 I HA -0.081 4.093 4.170 0.007 0.000 0.242 65 I C 2.742 178.852 176.117 -0.012 0.000 1.091 65 I CA 1.166 62.561 61.300 0.158 0.000 1.368 65 I CB -0.976 37.079 38.000 0.093 0.000 1.058 65 I HN 0.357 nan 8.210 nan 0.000 0.410 66 G N 0.804 109.562 108.800 -0.071 0.000 2.422 66 G HA2 -0.274 3.690 3.960 0.007 0.000 0.218 66 G HA3 -0.274 3.690 3.960 0.007 0.000 0.218 66 G C 1.834 176.490 174.900 -0.407 0.000 1.146 66 G CA 1.176 46.112 45.100 -0.273 0.000 0.769 66 G HN 0.512 nan 8.290 nan 0.000 0.547 67 S N 0.644 116.257 115.700 -0.146 0.000 2.371 67 S HA -0.112 4.362 4.470 0.007 0.000 0.224 67 S C 2.517 177.067 174.600 -0.084 0.000 1.029 67 S CA 1.712 59.864 58.200 -0.080 0.000 0.978 67 S CB -0.696 62.501 63.200 -0.005 0.000 0.833 67 S HN 0.691 nan 8.310 nan 0.000 0.466 68 V N 0.717 120.578 119.914 -0.087 0.000 2.427 68 V HA 0.133 4.257 4.120 0.007 0.000 0.248 68 V C 2.781 178.801 176.094 -0.123 0.000 1.051 68 V CA 1.317 63.558 62.300 -0.098 0.000 1.048 68 V CB -1.794 29.907 31.823 -0.204 0.000 0.666 68 V HN 0.550 nan 8.190 nan 0.000 0.456 69 A N 1.561 124.215 122.820 -0.276 0.000 1.883 69 A HA 0.006 4.330 4.320 0.007 0.000 0.217 69 A C 2.449 179.883 177.584 -0.249 0.000 1.186 69 A CA 2.223 54.061 52.037 -0.333 0.000 0.624 69 A CB -1.645 16.864 19.000 -0.819 0.000 0.822 69 A HN 0.739 nan 8.150 nan 0.000 0.444 70 G N -1.747 106.784 108.800 -0.449 0.000 2.440 70 G HA2 -0.318 3.646 3.960 0.007 0.000 0.218 70 G HA3 -0.318 3.646 3.960 0.007 0.000 0.218 70 G C 1.562 176.618 174.900 0.259 0.000 1.154 70 G CA 1.366 46.591 45.100 0.208 0.000 0.767 70 G HN 0.572 nan 8.290 nan 0.000 0.552 71 Y N 1.154 121.479 120.300 0.042 0.000 2.181 71 Y HA -0.005 4.548 4.550 0.006 0.000 0.288 71 Y C 2.471 178.417 175.900 0.076 0.000 1.146 71 Y CA 1.225 59.350 58.100 0.041 0.000 1.164 71 Y CB -0.236 38.209 38.460 -0.025 0.000 0.982 71 Y HN 0.104 nan 8.280 nan 0.000 0.515 72 L N -1.049 120.233 121.223 0.099 0.000 2.633 72 L HA -0.175 4.169 4.340 0.007 0.000 0.235 72 L C 1.231 178.257 176.870 0.260 0.000 1.163 72 L CA 0.308 55.208 54.840 0.100 0.000 0.859 72 L CB -0.508 41.588 42.059 0.062 0.000 0.973 72 L HN 0.312 nan 8.230 nan 0.000 0.451 73 C N -0.569 118.881 119.300 0.249 0.000 2.881 73 C HA 0.215 4.679 4.460 0.007 0.000 0.290 73 C C 1.386 176.420 174.990 0.072 0.000 1.362 73 C CA -0.283 58.866 59.018 0.218 0.000 1.757 73 C CB -1.017 26.920 27.740 0.328 0.000 2.265 73 C HN 0.520 nan 8.230 nan 0.000 0.600 74 T N -2.162 112.369 114.554 -0.039 0.000 2.910 74 T HA 0.701 5.055 4.350 0.007 0.000 0.287 74 T C -1.028 173.579 174.700 -0.155 0.000 1.050 74 T CA -0.458 61.584 62.100 -0.097 0.000 1.011 74 T CB 2.017 70.809 68.868 -0.126 0.000 1.195 74 T HN 0.346 nan 8.240 nan 0.000 0.540 75 E N -0.842 119.286 120.200 -0.121 0.000 2.392 75 E HA 0.565 4.919 4.350 0.007 0.000 0.269 75 E C 0.624 177.175 176.600 -0.081 0.000 0.924 75 E CA -0.894 55.444 56.400 -0.103 0.000 0.784 75 E CB 1.811 31.479 29.700 -0.054 0.000 1.292 75 E HN 1.140 nan 8.360 nan 0.000 0.447 76 G N 1.641 110.406 108.800 -0.059 0.000 2.651 76 G HA2 -0.377 3.587 3.960 0.007 0.000 0.315 76 G HA3 -0.377 3.587 3.960 0.007 0.000 0.315 76 G C 0.612 175.510 174.900 -0.002 0.000 1.258 76 G CA 0.544 45.630 45.100 -0.024 0.000 1.002 76 G HN 0.640 nan 8.290 nan 0.000 0.551 77 E N 1.750 121.958 120.200 0.013 0.000 2.502 77 E HA 0.036 4.390 4.350 0.007 0.000 0.194 77 E C 1.471 178.102 176.600 0.051 0.000 1.062 77 E CA 0.279 56.702 56.400 0.038 0.000 0.867 77 E CB 0.031 29.747 29.700 0.028 0.000 0.888 77 E HN 0.616 nan 8.360 nan 0.000 0.510 78 Q N 0.855 120.669 119.800 0.022 0.000 2.432 78 Q HA 0.103 4.447 4.340 0.007 0.000 0.264 78 Q C -0.108 175.952 176.000 0.099 0.000 1.035 78 Q CA 0.922 56.742 55.803 0.029 0.000 0.908 78 Q CB 0.691 29.421 28.738 -0.014 0.000 1.280 78 Q HN -0.068 nan 8.270 nan 0.000 0.455 79 K N 0.129 120.605 120.400 0.127 0.000 2.495 79 K HA 0.656 4.980 4.320 0.007 0.000 0.268 79 K C -1.672 175.037 176.600 0.182 0.000 1.008 79 K CA -0.799 55.626 56.287 0.229 0.000 0.882 79 K CB 2.311 34.908 32.500 0.161 0.000 1.443 79 K HN 0.317 nan 8.250 nan 0.000 0.447 80 V N 1.567 121.614 119.914 0.223 0.000 2.656 80 V HA 0.609 4.733 4.120 0.007 0.000 0.307 80 V C -1.486 174.681 176.094 0.122 0.000 1.051 80 V CA -0.560 61.844 62.300 0.173 0.000 0.893 80 V CB 1.824 33.780 31.823 0.221 0.000 0.999 80 V HN 0.477 nan 8.190 nan 0.000 0.426 81 V N 5.190 125.169 119.914 0.109 0.000 2.656 81 V HA 0.687 4.811 4.120 0.007 0.000 0.307 81 V C 0.649 176.806 176.094 0.106 0.000 1.051 81 V CA -0.202 62.151 62.300 0.088 0.000 0.893 81 V CB 1.917 33.783 31.823 0.071 0.000 0.999 81 V HN 1.056 nan 8.190 nan 0.000 0.426 82 G N 2.577 111.432 108.800 0.093 0.000 2.364 82 G HA2 0.449 4.413 3.960 0.007 0.000 0.267 82 G HA3 0.449 4.413 3.960 0.007 0.000 0.267 82 G C 0.209 175.167 174.900 0.097 0.000 1.233 82 G CA -0.133 45.030 45.100 0.105 0.000 0.885 82 G HN 0.498 nan 8.290 nan 0.000 0.490 83 L N 1.073 122.363 121.223 0.111 0.000 2.347 83 L HA 0.353 4.697 4.340 0.007 0.000 0.196 83 L C 0.991 177.906 176.870 0.076 0.000 1.072 83 L CA 0.950 55.847 54.840 0.096 0.000 0.817 83 L CB -0.558 41.571 42.059 0.117 0.000 1.029 83 L HN 0.669 nan 8.230 nan 0.000 0.478 84 E N -0.716 119.533 120.200 0.081 0.000 2.314 84 E HA 0.603 4.957 4.350 0.007 0.000 0.272 84 E C -1.512 175.131 176.600 0.071 0.000 0.884 84 E CA -0.473 55.965 56.400 0.063 0.000 0.753 84 E CB 2.376 32.104 29.700 0.047 0.000 1.213 84 E HN -0.025 nan 8.360 nan 0.000 0.432 85 I N 3.411 124.015 120.570 0.057 0.000 2.656 85 I HA 0.571 4.745 4.170 0.007 0.000 0.292 85 I C -2.086 174.052 176.117 0.036 0.000 1.144 85 I CA -0.307 61.028 61.300 0.059 0.000 1.038 85 I CB 1.784 39.822 38.000 0.063 0.000 1.244 85 I HN 0.749 nan 8.210 nan 0.000 0.420 86 N N 5.889 124.604 118.700 0.025 0.000 2.242 86 N HA 0.941 5.685 4.740 0.007 0.000 0.292 86 N C -1.655 173.838 175.510 -0.029 0.000 1.125 86 N CA -0.631 52.415 53.050 -0.006 0.000 0.783 86 N CB 2.319 40.800 38.487 -0.009 0.000 1.558 86 N HN 0.760 nan 8.380 nan 0.000 0.472 87 A N 0.894 123.660 122.820 -0.090 0.000 2.574 87 A HA 0.652 4.976 4.320 0.007 0.000 0.297 87 A C -1.689 175.720 177.584 -0.292 0.000 1.062 87 A CA -0.822 51.122 52.037 -0.155 0.000 0.686 87 A CB 1.162 20.081 19.000 -0.136 0.000 1.285 87 A HN 0.764 nan 8.150 nan 0.000 0.403 88 N N 0.540 119.096 118.700 -0.240 0.000 2.446 88 N HA 0.488 5.232 4.740 0.007 0.000 0.265 88 N C -1.268 174.118 175.510 -0.206 0.000 0.975 88 N CA -0.308 52.605 53.050 -0.229 0.000 0.928 88 N CB 0.771 39.193 38.487 -0.108 0.000 1.160 88 N HN 0.721 nan 8.380 nan 0.000 0.495 89 H N 1.025 120.079 119.070 -0.027 0.000 2.846 89 H HA 0.123 4.683 4.556 0.007 0.000 0.278 89 H C 1.263 176.568 175.328 -0.038 0.000 1.117 89 H CA -0.700 55.327 56.048 -0.034 0.000 1.406 89 H CB 0.853 30.598 29.762 -0.028 0.000 1.445 89 H HN 0.393 nan 8.280 nan 0.000 0.469 90 V N 1.149 121.096 119.914 0.054 0.000 3.307 90 V HA 0.248 4.372 4.120 0.007 0.000 0.253 90 V C 0.845 176.944 176.094 0.009 0.000 1.149 90 V CA 0.354 62.661 62.300 0.012 0.000 1.112 90 V CB 0.053 31.863 31.823 -0.021 0.000 0.777 90 V HN 0.573 nan 8.190 nan 0.000 0.464 91 R N 0.546 121.051 120.500 0.009 0.000 2.680 91 R HA 0.559 4.903 4.340 0.007 0.000 0.269 91 R C -0.916 175.381 176.300 -0.006 0.000 1.026 91 R CA 0.244 56.343 56.100 -0.001 0.000 0.889 91 R CB 2.245 32.542 30.300 -0.005 0.000 1.241 91 R HN 0.456 nan 8.270 nan 0.000 0.463 92 S N 1.339 117.032 115.700 -0.011 0.000 2.687 92 S HA 0.871 5.345 4.470 0.007 0.000 0.283 92 S C -0.482 174.114 174.600 -0.007 0.000 1.170 92 S CA -0.695 57.493 58.200 -0.020 0.000 1.008 92 S CB 1.981 65.166 63.200 -0.025 0.000 1.026 92 S HN 0.724 nan 8.310 nan 0.000 0.541 93 A N 0.473 123.290 122.820 -0.006 0.000 2.413 93 A HA 0.828 5.152 4.320 0.007 0.000 0.307 93 A C 0.036 177.626 177.584 0.009 0.000 1.087 93 A CA -0.993 51.048 52.037 0.007 0.000 0.750 93 A CB 1.515 20.521 19.000 0.010 0.000 1.296 93 A HN 0.769 nan 8.150 nan 0.000 0.423 94 R N -0.123 120.386 120.500 0.014 0.000 2.435 94 R HA 0.249 4.593 4.340 0.007 0.000 0.221 94 R C 0.135 176.445 176.300 0.016 0.000 0.885 94 R CA 1.080 57.189 56.100 0.016 0.000 1.018 94 R CB 0.618 30.928 30.300 0.017 0.000 1.259 94 R HN 0.904 nan 8.270 nan 0.000 0.597 95 E N -2.028 118.182 120.200 0.016 0.000 2.425 95 E HA 0.568 4.922 4.350 0.007 0.000 0.272 95 E C 0.042 176.652 176.600 0.016 0.000 1.061 95 E CA -0.943 55.465 56.400 0.015 0.000 0.877 95 E CB 0.532 30.240 29.700 0.013 0.000 1.590 95 E HN 0.025 nan 8.360 nan 0.000 0.462 96 G N 0.490 109.298 108.800 0.014 0.000 2.550 96 G HA2 -0.267 3.697 3.960 0.007 0.000 0.277 96 G HA3 -0.267 3.697 3.960 0.007 0.000 0.277 96 G C -0.622 174.287 174.900 0.014 0.000 1.190 96 G CA 0.302 45.410 45.100 0.014 0.000 0.971 96 G HN 0.654 nan 8.290 nan 0.000 0.559 97 R N -0.866 119.644 120.500 0.016 0.000 2.725 97 R HA 0.636 4.980 4.340 0.007 0.000 0.277 97 R C -0.085 176.231 176.300 0.026 0.000 0.987 97 R CA -0.393 55.716 56.100 0.015 0.000 0.901 97 R CB 2.431 32.735 30.300 0.008 0.000 1.207 97 R HN 1.105 nan 8.270 nan 0.000 0.463 98 V N -0.802 119.129 119.914 0.027 0.000 2.975 98 V HA 0.748 4.872 4.120 0.007 0.000 0.318 98 V C -0.428 175.697 176.094 0.052 0.000 1.077 98 V CA -1.056 61.274 62.300 0.050 0.000 1.000 98 V CB 1.727 33.576 31.823 0.042 0.000 1.066 98 V HN 0.884 nan 8.190 nan 0.000 0.452 99 R N 1.340 121.901 120.500 0.101 0.000 2.575 99 R HA 0.769 5.113 4.340 0.007 0.000 0.293 99 R C -0.285 176.111 176.300 0.162 0.000 0.983 99 R CA -0.437 55.718 56.100 0.092 0.000 0.887 99 R CB 1.896 32.238 30.300 0.069 0.000 1.184 99 R HN 1.084 nan 8.270 nan 0.000 0.445 100 G N 1.868 110.725 108.800 0.096 0.000 2.332 100 G HA2 0.469 4.433 3.960 0.007 0.000 0.310 100 G HA3 0.469 4.433 3.960 0.007 0.000 0.310 100 G C -0.800 174.191 174.900 0.152 0.000 1.123 100 G CA -0.677 44.499 45.100 0.126 0.000 0.873 100 G HN 0.346 nan 8.290 nan 0.000 0.460 101 V N 1.869 121.918 119.914 0.225 0.000 2.384 101 V HA 0.386 4.510 4.120 0.007 0.000 0.287 101 V C -0.124 176.103 176.094 0.221 0.000 1.020 101 V CA -0.937 61.489 62.300 0.210 0.000 0.850 101 V CB 1.243 33.199 31.823 0.221 0.000 0.987 101 V HN 0.862 nan 8.190 nan 0.000 0.436 102 C N 7.646 127.085 119.300 0.231 0.000 2.319 102 C HA 0.791 5.255 4.460 0.007 0.000 0.323 102 C C -0.128 175.082 174.990 0.367 0.000 1.277 102 C CA -0.739 58.446 59.018 0.279 0.000 1.517 102 C CB 0.030 27.904 27.740 0.224 0.000 2.206 102 C HN 1.046 nan 8.230 nan 0.000 0.486 103 K N 6.718 127.346 120.400 0.380 0.000 2.385 103 K HA 0.790 5.114 4.320 0.007 0.000 0.248 103 K C -3.164 173.629 176.600 0.322 0.000 0.955 103 K CA -1.510 54.980 56.287 0.339 0.000 0.816 103 K CB 2.170 34.785 32.500 0.190 0.000 1.250 103 K HN 0.420 nan 8.250 nan 0.000 0.434 104 P HA 0.179 nan 4.420 nan 0.000 0.282 104 P C -0.142 177.021 177.300 -0.227 0.000 1.249 104 P CA -0.626 62.245 63.100 -0.383 0.000 0.806 104 P CB 1.365 32.651 31.700 -0.691 0.000 0.984 105 L N 0.938 122.011 121.223 -0.250 0.000 2.609 105 L HA 0.260 4.604 4.340 0.007 0.000 0.230 105 L C 0.621 177.448 176.870 -0.072 0.000 1.064 105 L CA 0.459 55.234 54.840 -0.108 0.000 0.873 105 L CB -0.058 41.972 42.059 -0.047 0.000 1.139 105 L HN 0.538 nan 8.230 nan 0.000 0.490 106 H N -0.031 118.859 119.070 -0.301 0.000 3.128 106 H HA 0.446 5.006 4.556 0.007 0.000 0.336 106 H C -1.500 173.638 175.328 -0.318 0.000 1.026 106 H CA -0.503 55.400 56.048 -0.242 0.000 1.376 106 H CB 1.011 30.683 29.762 -0.150 0.000 1.882 106 H HN -0.109 nan 8.280 nan 0.000 0.479 107 L N 5.614 126.396 121.223 -0.736 0.000 2.445 107 L HA 0.535 4.879 4.340 0.007 0.000 0.252 107 L C 0.905 177.422 176.870 -0.588 0.000 1.105 107 L CA -0.395 54.106 54.840 -0.564 0.000 0.943 107 L CB 1.149 42.970 42.059 -0.397 0.000 1.277 107 L HN 0.755 nan 8.230 nan 0.000 0.465 108 G N -0.004 108.427 108.800 -0.615 0.000 2.532 108 G HA2 0.303 4.267 3.960 0.007 0.000 0.291 108 G HA3 0.303 4.267 3.960 0.007 0.000 0.291 108 G C 0.626 175.464 174.900 -0.104 0.000 1.349 108 G CA -0.283 44.640 45.100 -0.294 0.000 1.038 108 G HN 0.379 nan 8.290 nan 0.000 0.518 109 S N -0.914 114.767 115.700 -0.033 0.000 2.425 109 S HA 0.009 4.483 4.470 0.007 0.000 0.225 109 S C 2.116 176.688 174.600 -0.046 0.000 1.024 109 S CA 0.616 58.797 58.200 -0.032 0.000 0.951 109 S CB 0.027 63.218 63.200 -0.015 0.000 0.796 109 S HN 0.528 nan 8.310 nan 0.000 0.498 110 R N -0.465 120.001 120.500 -0.056 0.000 2.369 110 R HA 0.291 4.635 4.340 0.007 0.000 0.210 110 R C -0.115 175.901 176.300 -0.472 0.000 0.881 110 R CA 0.261 56.219 56.100 -0.236 0.000 1.031 110 R CB 0.478 30.627 30.300 -0.251 0.000 1.184 110 R HN 0.347 nan 8.270 nan 0.000 0.581 111 H N 0.238 119.359 119.070 0.084 0.000 2.928 111 H HA 0.412 4.967 4.556 -0.001 0.000 0.371 111 H C -0.862 174.532 175.328 0.109 0.000 1.186 111 H CA -0.647 55.469 56.048 0.115 0.000 1.134 111 H CB 2.097 31.938 29.762 0.130 0.000 1.824 111 H HN -0.094 nan 8.280 nan 0.000 0.554 112 Q N 0.833 120.780 119.800 0.244 0.000 2.389 112 Q HA 0.563 4.907 4.340 0.007 0.000 0.277 112 Q C -1.299 174.742 176.000 0.069 0.000 1.082 112 Q CA -0.930 54.910 55.803 0.061 0.000 0.810 112 Q CB 3.737 32.540 28.738 0.109 0.000 1.374 112 Q HN 0.235 nan 8.270 nan 0.000 0.422 113 V N 1.538 121.375 119.914 -0.129 0.000 2.525 113 V HA 0.470 4.594 4.120 0.007 0.000 0.299 113 V C -1.498 174.466 176.094 -0.215 0.000 1.034 113 V CA -0.705 61.572 62.300 -0.038 0.000 0.863 113 V CB 0.999 32.826 31.823 0.008 0.000 0.999 113 V HN 0.668 nan 8.190 nan 0.000 0.423 114 W N 2.714 124.069 121.300 0.092 0.000 2.573 114 W HA 0.630 5.295 4.660 0.009 0.000 0.326 114 W C 0.042 176.608 176.519 0.079 0.000 1.049 114 W CA -0.430 56.969 57.345 0.090 0.000 1.220 114 W CB 1.497 31.022 29.460 0.109 0.000 1.373 114 W HN 0.436 nan 8.180 nan 0.000 0.507 115 Q N 3.210 123.201 119.800 0.319 0.000 2.325 115 Q HA 0.547 4.891 4.340 0.007 0.000 0.262 115 Q C -1.401 174.735 176.000 0.227 0.000 0.968 115 Q CA -0.626 55.303 55.803 0.210 0.000 0.877 115 Q CB 0.917 29.740 28.738 0.142 0.000 1.253 115 Q HN 0.521 nan 8.270 nan 0.000 0.448 116 I N 3.764 124.437 120.570 0.172 0.000 2.418 116 I HA 0.270 4.444 4.170 0.007 0.000 0.287 116 I C -0.513 175.660 176.117 0.093 0.000 1.008 116 I CA -0.386 61.004 61.300 0.150 0.000 1.104 116 I CB 1.824 39.900 38.000 0.127 0.000 1.264 116 I HN 0.434 nan 8.210 nan 0.000 0.438 117 E N 7.008 127.275 120.200 0.111 0.000 2.158 117 E HA 0.567 4.921 4.350 0.007 0.000 0.271 117 E C -0.737 175.840 176.600 -0.037 0.000 0.911 117 E CA -0.497 55.894 56.400 -0.015 0.000 0.767 117 E CB 2.611 32.363 29.700 0.085 0.000 1.120 117 E HN 0.448 nan 8.360 nan 0.000 0.405 118 I N 3.044 123.469 120.570 -0.242 0.000 2.404 118 I HA 0.388 4.562 4.170 0.007 0.000 0.293 118 I C -0.564 175.347 176.117 -0.344 0.000 0.992 118 I CA -0.705 60.527 61.300 -0.113 0.000 1.149 118 I CB 0.698 38.676 38.000 -0.038 0.000 1.315 118 I HN 0.283 nan 8.210 nan 0.000 0.446 119 F N 2.860 122.823 119.950 0.022 0.000 2.561 119 F HA 0.360 4.891 4.527 0.006 0.000 0.321 119 F C 0.223 176.030 175.800 0.012 0.000 1.065 119 F CA -1.024 56.986 58.000 0.018 0.000 0.934 119 F CB 1.138 40.146 39.000 0.014 0.000 1.215 119 F HN 0.451 nan 8.300 nan 0.000 0.471 120 D N -0.306 120.207 120.400 0.188 0.000 2.411 120 D HA 0.077 4.721 4.640 0.007 0.000 0.251 120 D C 0.766 177.132 176.300 0.110 0.000 1.201 120 D CA -0.502 53.564 54.000 0.110 0.000 0.996 120 D CB 0.255 41.098 40.800 0.072 0.000 1.101 120 D HN 0.790 nan 8.370 nan 0.000 0.504 121 E N -0.574 119.666 120.200 0.067 0.000 2.463 121 E HA -0.192 4.162 4.350 0.007 0.000 0.201 121 E C 0.795 177.419 176.600 0.040 0.000 1.045 121 E CA 0.768 57.196 56.400 0.047 0.000 0.872 121 E CB -0.303 29.415 29.700 0.030 0.000 0.797 121 E HN 0.401 nan 8.360 nan 0.000 0.538 122 K N -0.212 120.220 120.400 0.053 0.000 2.358 122 K HA 0.146 4.470 4.320 0.007 0.000 0.197 122 K C 0.916 177.547 176.600 0.051 0.000 1.025 122 K CA 0.397 56.710 56.287 0.043 0.000 1.104 122 K CB 0.888 33.413 32.500 0.042 0.000 0.855 122 K HN 0.305 nan 8.250 nan 0.000 0.531 123 G N 2.190 111.040 108.800 0.083 0.000 2.175 123 G HA2 -0.265 3.699 3.960 0.007 0.000 0.244 123 G HA3 -0.265 3.699 3.960 0.007 0.000 0.244 123 G C -0.221 174.839 174.900 0.265 0.000 0.982 123 G CA -0.348 44.803 45.100 0.086 0.000 0.641 123 G HN 0.218 nan 8.290 nan 0.000 0.527 124 R N -0.221 120.423 120.500 0.240 0.000 2.390 124 R HA 0.516 4.860 4.340 0.007 0.000 0.291 124 R C 0.344 176.766 176.300 0.203 0.000 1.070 124 R CA -0.784 55.446 56.100 0.217 0.000 1.014 124 R CB 1.171 31.533 30.300 0.104 0.000 1.007 124 R HN 0.211 nan 8.270 nan 0.000 0.466 125 L N 2.670 123.937 121.223 0.073 0.000 2.513 125 L HA -0.028 4.316 4.340 0.007 0.000 0.272 125 L C 0.150 176.901 176.870 -0.197 0.000 1.187 125 L CA 0.579 55.216 54.840 -0.338 0.000 0.895 125 L CB 0.729 42.625 42.059 -0.272 0.000 1.147 125 L HN 0.792 nan 8.230 nan 0.000 0.483 126 C N 2.986 122.141 119.300 -0.242 0.000 2.800 126 C HA 0.358 4.822 4.460 0.007 0.000 0.379 126 C C 0.533 175.485 174.990 -0.063 0.000 1.304 126 C CA -0.417 58.542 59.018 -0.099 0.000 1.960 126 C CB -0.217 27.490 27.740 -0.055 0.000 2.599 126 C HN 0.857 nan 8.230 nan 0.000 0.578 127 C N 0.615 119.842 119.300 -0.121 0.000 2.782 127 C HA 0.683 5.147 4.460 0.007 0.000 0.328 127 C C -0.760 174.165 174.990 -0.108 0.000 1.145 127 C CA -0.274 58.722 59.018 -0.038 0.000 1.358 127 C CB 0.912 28.694 27.740 0.070 0.000 1.841 127 C HN 0.370 nan 8.230 nan 0.000 0.477 128 S N 3.278 118.932 115.700 -0.077 0.000 2.596 128 S HA 0.849 5.323 4.470 0.007 0.000 0.318 128 S C -0.476 174.103 174.600 -0.035 0.000 1.097 128 S CA 0.015 58.177 58.200 -0.064 0.000 1.080 128 S CB 0.886 64.050 63.200 -0.059 0.000 0.991 128 S HN 1.550 nan 8.310 nan 0.000 0.471 129 S N 4.501 120.202 115.700 0.002 0.000 2.627 129 S HA 0.764 5.238 4.470 0.007 0.000 0.283 129 S C -1.101 173.535 174.600 0.060 0.000 1.127 129 S CA -1.050 57.161 58.200 0.019 0.000 0.863 129 S CB 1.604 64.822 63.200 0.030 0.000 1.121 129 S HN 0.760 nan 8.310 nan 0.000 0.479 130 R N 0.173 120.711 120.500 0.064 0.000 2.575 130 R HA 0.630 4.974 4.340 0.007 0.000 0.293 130 R C -1.843 174.528 176.300 0.119 0.000 0.983 130 R CA -0.756 55.404 56.100 0.100 0.000 0.887 130 R CB 1.898 32.240 30.300 0.069 0.000 1.184 130 R HN 0.625 nan 8.270 nan 0.000 0.445 131 L N 1.673 123.008 121.223 0.186 0.000 2.325 131 L HA 0.488 4.832 4.340 0.007 0.000 0.281 131 L C -0.904 176.113 176.870 0.245 0.000 1.004 131 L CA 0.137 55.096 54.840 0.198 0.000 0.823 131 L CB 2.212 44.398 42.059 0.211 0.000 1.236 131 L HN 0.533 nan 8.230 nan 0.000 0.415 132 T N 3.325 117.988 114.554 0.182 0.000 2.795 132 T HA 0.659 5.013 4.350 0.007 0.000 0.282 132 T C -0.047 174.784 174.700 0.217 0.000 0.980 132 T CA -0.285 61.924 62.100 0.182 0.000 1.012 132 T CB 1.049 69.983 68.868 0.109 0.000 0.936 132 T HN 0.802 nan 8.240 nan 0.000 0.457 133 T N -0.415 114.301 114.554 0.270 0.000 2.930 133 T HA 0.850 5.204 4.350 0.007 0.000 0.290 133 T C -0.714 174.137 174.700 0.250 0.000 1.052 133 T CA -1.061 61.192 62.100 0.255 0.000 1.017 133 T CB 1.853 70.903 68.868 0.305 0.000 1.137 133 T HN 0.682 nan 8.240 nan 0.000 0.511 134 A N 1.413 124.337 122.820 0.173 0.000 2.350 134 A HA 0.791 5.115 4.320 0.007 0.000 0.324 134 A C -0.504 177.100 177.584 0.032 0.000 1.118 134 A CA -1.074 51.001 52.037 0.064 0.000 0.783 134 A CB 0.718 19.757 19.000 0.065 0.000 1.236 134 A HN 0.899 nan 8.150 nan 0.000 0.457 135 I N 2.712 123.254 120.570 -0.046 0.000 2.321 135 I HA 0.413 4.587 4.170 0.007 0.000 0.291 135 I C -0.606 175.498 176.117 -0.022 0.000 0.998 135 I CA -0.017 61.281 61.300 -0.004 0.000 1.227 135 I CB 0.873 38.864 38.000 -0.016 0.000 1.368 135 I HN 0.514 nan 8.210 nan 0.000 0.466 136 L N 6.017 127.249 121.223 0.016 0.000 2.303 136 L HA 0.618 4.962 4.340 0.007 0.000 0.256 136 L C -0.348 176.538 176.870 0.026 0.000 1.034 136 L CA -0.761 54.087 54.840 0.013 0.000 0.832 136 L CB 1.904 43.975 42.059 0.021 0.000 1.403 136 L HN 0.477 nan 8.230 nan 0.000 0.419 137 L N -0.596 120.639 121.223 0.021 0.000 2.798 137 L HA 0.514 4.858 4.340 0.007 0.000 0.230 137 L C 0.248 177.134 176.870 0.027 0.000 1.868 137 L CA -0.425 54.430 54.840 0.024 0.000 2.126 137 L CB 0.938 43.006 42.059 0.015 0.000 2.569 137 L HN 0.782 nan 8.230 nan 0.000 0.592 138 E N 0.000 120.214 120.200 0.023 0.000 2.725 138 E HA 0.000 4.354 4.350 0.007 0.000 0.291 138 E CA 0.000 56.413 56.400 0.021 0.000 0.976 138 E CB 0.000 29.711 29.700 0.018 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440