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 1sa0_1_E DATA FIRST_RESID 4 DATA SEQUENCE ADMEVIELNK CTSGQSFEVI LKPPSFDXXX XXXXXXXXXX XPSLEEIQKK DATA SEQUENCE LEAAEERRKY QEAELLKHLA EKREHEREVI QKAIEENNNF IKMAKEKLAQ DATA SEQUENCE KMESNKENRE AHLAAMLERL QEKDKHAEEV RKNKELKE 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.588 177.584 0.007 0.000 1.274 4 A CA 0.000 52.042 52.037 0.008 0.000 0.836 4 A CB 0.000 19.006 19.000 0.010 0.000 0.831 5 D N -0.151 120.254 120.400 0.008 0.000 3.201 5 D HA 0.090 4.730 4.640 -0.000 0.000 0.134 5 D C 0.345 176.652 176.300 0.011 0.000 0.986 5 D CA 0.600 54.605 54.000 0.007 0.000 1.816 5 D CB -0.663 40.141 40.800 0.006 0.000 0.984 5 D HN 0.428 nan 8.370 nan 0.000 0.841 6 M N 0.266 119.874 119.600 0.013 0.000 2.925 6 M HA 0.307 4.787 4.480 -0.000 0.000 0.249 6 M C 0.863 177.175 176.300 0.022 0.000 1.439 6 M CA 1.126 56.438 55.300 0.021 0.000 1.217 6 M CB -0.684 31.935 32.600 0.032 0.000 1.245 6 M HN 0.209 nan 8.290 nan 0.000 0.552 7 E N 1.223 121.432 120.200 0.015 0.000 6.527 7 E HA 0.163 4.513 4.350 -0.000 0.000 0.364 7 E C -0.769 175.849 176.600 0.029 0.000 1.014 7 E CA 0.521 56.928 56.400 0.013 0.000 1.129 7 E CB -2.476 27.230 29.700 0.010 0.000 0.884 7 E HN 1.034 nan 8.360 nan 0.000 0.312 8 V N 0.604 120.536 119.914 0.029 0.000 2.513 8 V HA 0.992 5.112 4.120 -0.000 0.000 0.299 8 V C 1.053 177.183 176.094 0.061 0.000 1.035 8 V CA -0.209 62.134 62.300 0.072 0.000 0.889 8 V CB 1.764 33.650 31.823 0.105 0.000 0.988 8 V HN 2.188 nan 8.190 nan 0.000 0.440 9 I N 2.765 123.388 120.570 0.088 0.000 2.566 9 I HA 0.898 5.068 4.170 -0.000 0.000 0.303 9 I C 0.013 176.200 176.117 0.116 0.000 0.983 9 I CA -1.042 60.301 61.300 0.071 0.000 1.235 9 I CB 1.339 39.371 38.000 0.053 0.000 1.386 9 I HN 0.910 nan 8.210 nan 0.000 0.494 10 E N 5.158 125.413 120.200 0.091 0.000 2.255 10 E HA 0.546 4.896 4.350 -0.000 0.000 0.245 10 E C -0.965 175.688 176.600 0.087 0.000 0.909 10 E CA -0.315 56.163 56.400 0.129 0.000 0.747 10 E CB 0.941 30.712 29.700 0.119 0.000 1.215 10 E HN 0.806 nan 8.360 nan 0.000 0.424 11 L N 1.053 122.324 121.223 0.081 0.000 2.363 11 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 11 L C 0.041 176.939 176.870 0.047 0.000 1.106 11 L CA -0.542 54.327 54.840 0.049 0.000 0.859 11 L CB 0.145 42.224 42.059 0.032 0.000 1.223 11 L HN 0.556 nan 8.230 nan 0.000 0.446 12 N N 2.825 121.550 118.700 0.041 0.000 4.209 12 N HA -0.171 4.568 4.740 -0.000 0.000 0.323 12 N C -1.332 174.205 175.510 0.046 0.000 2.207 12 N CA 0.038 53.110 53.050 0.035 0.000 2.853 12 N CB 0.215 38.717 38.487 0.026 0.000 0.331 12 N HN 0.899 nan 8.380 nan 0.000 0.643 13 K N 3.223 123.644 120.400 0.035 0.000 2.690 13 K HA 0.344 4.663 4.320 -0.000 0.000 0.243 13 K C -0.063 176.552 176.600 0.025 0.000 0.982 13 K CA -0.542 55.766 56.287 0.036 0.000 0.955 13 K CB 0.785 33.303 32.500 0.031 0.000 1.185 13 K HN 0.568 nan 8.250 nan 0.000 0.467 14 C N 0.274 119.588 119.300 0.025 0.000 2.186 14 C HA 0.210 4.670 4.460 -0.000 0.000 0.297 14 C C 2.404 177.403 174.990 0.016 0.000 2.822 14 C CA -0.116 58.913 59.018 0.018 0.000 1.799 14 C CB 1.117 28.866 27.740 0.015 0.000 2.015 14 C HN 0.896 nan 8.230 nan 0.000 0.418 15 T N -0.657 113.905 114.554 0.013 0.000 2.983 15 T HA -0.030 4.320 4.350 -0.000 0.000 0.250 15 T C 0.872 175.579 174.700 0.012 0.000 1.037 15 T CA 1.573 63.679 62.100 0.011 0.000 1.142 15 T CB -0.247 68.626 68.868 0.008 0.000 0.876 15 T HN 0.738 nan 8.240 nan 0.000 0.455 16 S N 0.239 115.947 115.700 0.012 0.000 2.558 16 S HA 0.670 5.140 4.470 -0.000 0.000 0.238 16 S C 0.080 174.690 174.600 0.016 0.000 1.183 16 S CA -0.034 58.174 58.200 0.013 0.000 1.185 16 S CB 0.328 63.534 63.200 0.010 0.000 1.003 16 S HN 0.627 nan 8.310 nan 0.000 0.478 17 G N 0.379 109.192 108.800 0.022 0.000 2.495 17 G HA2 0.595 4.555 3.960 -0.000 0.000 0.294 17 G HA3 0.595 4.555 3.960 -0.000 0.000 0.294 17 G C -2.022 172.904 174.900 0.044 0.000 1.397 17 G CA -0.636 44.481 45.100 0.029 0.000 0.790 17 G HN 0.446 nan 8.290 nan 0.000 0.486 18 Q N -1.011 118.826 119.800 0.060 0.000 2.507 18 Q HA 0.545 4.885 4.340 -0.000 0.000 0.242 18 Q C -1.080 174.993 176.000 0.122 0.000 0.911 18 Q CA -0.015 55.847 55.803 0.099 0.000 1.019 18 Q CB 1.081 29.894 28.738 0.125 0.000 1.523 18 Q HN 1.291 nan 8.270 nan 0.000 0.459 19 S N 2.824 118.590 115.700 0.109 0.000 2.482 19 S HA 0.912 5.382 4.470 -0.000 0.000 0.303 19 S C -0.845 173.849 174.600 0.157 0.000 1.091 19 S CA -0.498 57.732 58.200 0.049 0.000 1.057 19 S CB 0.608 63.806 63.200 -0.004 0.000 1.031 19 S HN 0.521 nan 8.310 nan 0.000 0.485 20 F N 0.000 119.950 119.950 -0.000 0.000 2.604 20 F HA 0.671 5.198 4.527 -0.000 0.000 0.316 20 F C -0.868 174.932 175.800 -0.000 0.000 1.136 20 F CA -0.937 57.063 58.000 -0.000 0.000 0.989 20 F CB 0.960 39.960 39.000 -0.000 0.000 1.258 20 F HN 0.605 nan 8.300 nan 0.000 0.451 21 E N 2.574 122.835 120.200 0.103 0.000 2.277 21 E HA 0.601 4.951 4.350 -0.000 0.000 0.274 21 E C -1.783 174.907 176.600 0.151 0.000 1.022 21 E CA -1.017 55.398 56.400 0.025 0.000 0.853 21 E CB 2.258 31.967 29.700 0.014 0.000 1.086 21 E HN 0.778 nan 8.360 nan 0.000 0.397 22 V N 5.320 125.295 119.914 0.102 0.000 2.340 22 V HA 0.485 4.605 4.120 -0.000 0.000 0.277 22 V C -0.084 176.049 176.094 0.064 0.000 1.017 22 V CA -0.205 62.174 62.300 0.132 0.000 0.820 22 V CB 0.518 32.464 31.823 0.205 0.000 1.028 22 V HN 0.739 nan 8.190 nan 0.000 0.436 23 I N 5.803 126.404 120.570 0.051 0.000 2.556 23 I HA 0.479 4.649 4.170 -0.000 0.000 0.284 23 I C 0.744 176.879 176.117 0.030 0.000 1.114 23 I CA 0.307 61.626 61.300 0.031 0.000 1.418 23 I CB 1.084 39.100 38.000 0.025 0.000 1.394 23 I HN 0.728 nan 8.210 nan 0.000 0.552 24 L N 4.141 125.377 121.223 0.022 0.000 2.362 24 L HA 0.517 4.857 4.340 -0.000 0.000 0.204 24 L C 1.225 178.104 176.870 0.015 0.000 1.060 24 L CA 1.685 56.537 54.840 0.020 0.000 0.827 24 L CB -0.549 41.521 42.059 0.018 0.000 1.027 24 L HN 0.943 nan 8.230 nan 0.000 0.474 25 K N -0.086 120.321 120.400 0.012 0.000 2.543 25 K HA 0.670 4.990 4.320 -0.000 0.000 0.255 25 K C -2.669 173.936 176.600 0.008 0.000 0.934 25 K CA -1.253 55.040 56.287 0.009 0.000 0.810 25 K CB -0.318 32.187 32.500 0.007 0.000 1.315 25 K HN -0.059 nan 8.250 nan 0.000 0.433 26 P HA 0.061 nan 4.420 nan 0.000 0.253 26 P C -1.495 175.808 177.300 0.004 0.000 1.170 26 P CA -0.676 62.428 63.100 0.006 0.000 0.806 26 P CB 0.356 32.059 31.700 0.005 0.000 0.775 27 P HA -0.205 nan 4.420 nan 0.000 0.218 27 P C -0.104 177.198 177.300 0.002 0.000 1.150 27 P CA 0.984 64.085 63.100 0.003 0.000 0.841 27 P CB 0.022 31.723 31.700 0.002 0.000 0.784 28 S N -2.314 113.387 115.700 0.002 0.000 3.454 28 S HA 0.038 4.508 4.470 -0.000 0.000 0.508 28 S C -0.143 174.457 174.600 0.001 0.000 0.738 28 S CA 0.399 58.600 58.200 0.002 0.000 1.383 28 S CB -1.801 61.400 63.200 0.002 0.000 0.945 28 S HN 0.496 nan 8.310 nan 0.000 0.768 29 F N -1.024 118.926 119.950 0.001 0.000 3.997 29 F HA 0.862 5.389 4.527 -0.000 0.000 0.333 29 F C 0.051 175.852 175.800 0.001 0.000 1.122 29 F CA 0.548 58.548 58.000 0.001 0.000 0.869 29 F CB -0.199 38.801 39.000 0.000 0.000 1.747 29 F HN 1.121 nan 8.300 nan 0.000 0.518 46 S N 1.379 117.077 115.700 -0.002 0.000 2.447 46 S HA 0.382 4.852 4.470 -0.000 0.000 0.233 46 S C 1.176 175.774 174.600 -0.002 0.000 1.006 46 S CA 1.241 59.439 58.200 -0.002 0.000 0.957 46 S CB -0.641 62.557 63.200 -0.002 0.000 0.773 46 S HN 1.776 nan 8.310 nan 0.000 0.507 47 L N 0.596 121.818 121.223 -0.002 0.000 2.629 47 L HA 0.039 4.379 4.340 -0.000 0.000 0.595 47 L C 0.852 177.721 176.870 -0.002 0.000 1.000 47 L CA 1.307 56.146 54.840 -0.002 0.000 1.304 47 L CB -2.520 39.538 42.059 -0.003 0.000 1.841 47 L HN 0.685 nan 8.230 nan 0.000 0.901 48 E N 1.744 121.943 120.200 -0.002 0.000 2.006 48 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 48 E C 1.675 178.274 176.600 -0.002 0.000 0.993 48 E CA 2.006 58.405 56.400 -0.002 0.000 0.808 48 E CB -0.089 29.610 29.700 -0.001 0.000 0.764 48 E HN 1.119 nan 8.360 nan 0.000 0.449 49 E N -0.038 120.160 120.200 -0.002 0.000 2.301 49 E HA -0.307 4.043 4.350 -0.000 0.000 0.224 49 E C 1.402 178.000 176.600 -0.003 0.000 1.092 49 E CA 2.389 58.787 56.400 -0.002 0.000 0.913 49 E CB -0.841 28.857 29.700 -0.003 0.000 0.776 49 E HN 0.447 nan 8.360 nan 0.000 0.465 50 I N 1.933 122.501 120.570 -0.003 0.000 3.111 50 I HA -0.014 4.156 4.170 -0.000 0.000 0.295 50 I C 1.546 177.662 176.117 -0.002 0.000 1.026 50 I CA 1.387 62.685 61.300 -0.003 0.000 1.843 50 I CB -1.730 36.268 38.000 -0.003 0.000 1.247 50 I HN 0.414 nan 8.210 nan 0.000 0.801 51 Q N -0.221 119.578 119.800 -0.002 0.000 2.246 51 Q HA 0.305 4.645 4.340 -0.000 0.000 0.222 51 Q C 1.651 177.650 176.000 -0.002 0.000 0.851 51 Q CA 0.736 56.538 55.803 -0.001 0.000 0.945 51 Q CB -0.082 28.655 28.738 -0.001 0.000 1.122 51 Q HN 0.525 nan 8.270 nan 0.000 0.508 52 K N 1.714 122.112 120.400 -0.003 0.000 2.305 52 K HA 0.072 4.392 4.320 -0.000 0.000 0.199 52 K C 1.825 178.422 176.600 -0.005 0.000 1.047 52 K CA 1.033 57.318 56.287 -0.004 0.000 0.976 52 K CB -0.334 32.163 32.500 -0.005 0.000 0.765 52 K HN 0.310 nan 8.250 nan 0.000 0.474 53 K N -0.247 120.151 120.400 -0.004 0.000 2.062 53 K HA -0.003 4.317 4.320 -0.000 0.000 0.205 53 K C 2.135 178.733 176.600 -0.004 0.000 1.051 53 K CA 1.300 57.584 56.287 -0.005 0.000 0.941 53 K CB -0.135 32.363 32.500 -0.004 0.000 0.719 53 K HN 0.298 nan 8.250 nan 0.000 0.440 54 L N 1.897 123.118 121.223 -0.002 0.000 2.072 54 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 54 L C 1.649 178.519 176.870 0.001 0.000 1.079 54 L CA 1.743 56.583 54.840 -0.001 0.000 0.752 54 L CB -0.263 41.796 42.059 -0.000 0.000 0.906 54 L HN 0.180 nan 8.230 nan 0.000 0.436 55 E N -0.859 119.341 120.200 0.000 0.000 2.335 55 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 55 E C 1.036 177.636 176.600 -0.000 0.000 1.077 55 E CA 0.477 56.878 56.400 0.001 0.000 1.010 55 E CB 0.201 29.902 29.700 0.002 0.000 1.141 55 E HN 0.505 nan 8.360 nan 0.000 0.452 56 A N 0.319 123.138 122.820 -0.003 0.000 2.108 56 A HA 0.460 4.780 4.320 -0.000 0.000 0.206 56 A C 2.176 179.758 177.584 -0.004 0.000 1.212 56 A CA 0.590 52.622 52.037 -0.007 0.000 0.843 56 A CB 0.108 19.101 19.000 -0.011 0.000 0.902 56 A HN 0.379 nan 8.150 nan 0.000 0.477 57 A N -0.026 122.795 122.820 0.001 0.000 1.930 57 A HA -0.047 4.272 4.320 -0.000 0.000 0.215 57 A C 1.874 179.466 177.584 0.014 0.000 1.176 57 A CA 1.471 53.512 52.037 0.007 0.000 0.632 57 A CB -0.370 18.633 19.000 0.006 0.000 0.819 57 A HN 0.536 nan 8.150 nan 0.000 0.445 58 E N -0.194 120.013 120.200 0.013 0.000 2.038 58 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 58 E C 1.357 177.975 176.600 0.029 0.000 1.000 58 E CA 1.308 57.720 56.400 0.019 0.000 0.803 58 E CB -0.101 29.607 29.700 0.014 0.000 0.750 58 E HN 0.689 nan 8.360 nan 0.000 0.448 59 E N -0.175 120.039 120.200 0.023 0.000 2.461 59 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 59 E C 1.420 178.043 176.600 0.038 0.000 1.129 59 E CA 0.053 56.472 56.400 0.031 0.000 0.902 59 E CB 0.217 29.924 29.700 0.012 0.000 0.963 59 E HN 0.023 nan 8.360 nan 0.000 0.503 60 R N -0.966 119.564 120.500 0.049 0.000 2.383 60 R HA 0.126 4.466 4.340 -0.000 0.000 0.205 60 R C 2.072 178.444 176.300 0.119 0.000 0.875 60 R CA 0.084 56.224 56.100 0.066 0.000 1.039 60 R CB 0.289 30.600 30.300 0.019 0.000 1.267 60 R HN 0.005 nan 8.270 nan 0.000 0.635 61 R N 0.769 121.314 120.500 0.076 0.000 2.100 61 R HA 0.030 4.370 4.340 -0.000 0.000 0.220 61 R C 1.332 177.670 176.300 0.063 0.000 1.091 61 R CA 1.251 57.388 56.100 0.061 0.000 0.986 61 R CB 0.104 30.424 30.300 0.034 0.000 0.888 61 R HN -0.092 nan 8.270 nan 0.000 0.444 62 K N -0.560 119.883 120.400 0.072 0.000 2.365 62 K HA -0.137 4.183 4.320 -0.000 0.000 0.199 62 K C 1.532 178.188 176.600 0.092 0.000 1.045 62 K CA 0.987 57.311 56.287 0.063 0.000 0.962 62 K CB -0.092 32.443 32.500 0.057 0.000 0.759 62 K HN 0.201 nan 8.250 nan 0.000 0.469 63 Y N 1.325 121.624 120.300 -0.002 0.000 2.153 63 Y HA -0.204 4.346 4.550 -0.000 0.000 0.289 63 Y C 2.403 178.300 175.900 -0.005 0.000 1.119 63 Y CA 1.505 59.604 58.100 -0.002 0.000 1.116 63 Y CB -0.271 38.187 38.460 -0.004 0.000 1.004 63 Y HN -0.017 nan 8.280 nan 0.000 0.501 64 Q N 0.489 120.318 119.800 0.049 0.000 2.156 64 Q HA -0.302 4.038 4.340 -0.000 0.000 0.211 64 Q C 2.334 178.270 176.000 -0.107 0.000 0.995 64 Q CA 2.657 58.434 55.803 -0.042 0.000 0.877 64 Q CB -0.314 28.437 28.738 0.022 0.000 0.920 64 Q HN 0.687 nan 8.270 nan 0.000 0.416 65 E N -1.415 118.745 120.200 -0.066 0.000 2.086 65 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 65 E C 1.693 178.246 176.600 -0.078 0.000 0.975 65 E CA 0.677 57.043 56.400 -0.056 0.000 0.813 65 E CB -0.137 29.549 29.700 -0.022 0.000 0.768 65 E HN 0.420 nan 8.360 nan 0.000 0.457 66 A N 0.829 123.594 122.820 -0.093 0.000 2.125 66 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 66 A C 1.836 179.327 177.584 -0.155 0.000 1.156 66 A CA 1.593 53.573 52.037 -0.096 0.000 0.671 66 A CB -0.318 18.642 19.000 -0.066 0.000 0.794 66 A HN 0.279 nan 8.150 nan 0.000 0.459 67 E N -0.511 119.544 120.200 -0.242 0.000 2.034 67 E HA 0.189 4.539 4.350 -0.000 0.000 0.192 67 E C 1.501 178.044 176.600 -0.096 0.000 0.963 67 E CA 1.068 57.322 56.400 -0.243 0.000 0.831 67 E CB -0.518 28.945 29.700 -0.395 0.000 0.801 67 E HN 0.462 nan 8.360 nan 0.000 0.463 68 L N 1.737 122.897 121.223 -0.105 0.000 3.566 68 L HA 0.313 4.653 4.340 -0.000 0.000 0.256 68 L C 1.255 178.122 176.870 -0.006 0.000 1.404 68 L CA 1.039 55.851 54.840 -0.046 0.000 1.080 68 L CB -1.543 40.474 42.059 -0.070 0.000 1.522 68 L HN 0.389 nan 8.230 nan 0.000 0.430 69 L N -1.480 119.747 121.223 0.007 0.000 1.998 69 L HA 0.182 4.521 4.340 -0.000 0.000 0.194 69 L C 2.232 179.108 176.870 0.010 0.000 1.198 69 L CA 0.854 55.695 54.840 0.002 0.000 1.134 69 L CB 0.004 42.053 42.059 -0.017 0.000 2.366 69 L HN 0.460 nan 8.230 nan 0.000 0.504 70 K N -1.115 119.287 120.400 0.004 0.000 2.362 70 K HA -0.177 4.143 4.320 -0.000 0.000 0.200 70 K C 1.605 178.215 176.600 0.016 0.000 1.046 70 K CA 1.524 57.812 56.287 0.002 0.000 0.952 70 K CB -0.231 32.262 32.500 -0.011 0.000 0.753 70 K HN 0.489 nan 8.250 nan 0.000 0.466 71 H N -0.294 118.744 119.070 -0.055 0.000 2.575 71 H HA 0.095 4.651 4.556 -0.000 0.000 0.267 71 H C 1.173 176.476 175.328 -0.041 0.000 0.966 71 H CA 0.312 56.330 56.048 -0.050 0.000 1.165 71 H CB 0.734 30.460 29.762 -0.060 0.000 1.433 71 H HN 0.236 nan 8.280 nan 0.000 0.544 72 L N -0.246 121.004 121.223 0.044 0.000 2.467 72 L HA 0.293 4.633 4.340 -0.000 0.000 0.213 72 L C 2.361 179.227 176.870 -0.007 0.000 1.053 72 L CA 1.024 55.876 54.840 0.021 0.000 0.847 72 L CB -0.233 41.843 42.059 0.029 0.000 1.075 72 L HN 0.099 nan 8.230 nan 0.000 0.479 73 A N -0.950 121.864 122.820 -0.010 0.000 2.209 73 A HA -0.152 4.168 4.320 -0.000 0.000 0.212 73 A C 2.078 179.648 177.584 -0.023 0.000 1.158 73 A CA 1.337 53.367 52.037 -0.011 0.000 0.742 73 A CB -0.477 18.519 19.000 -0.008 0.000 0.790 73 A HN 0.541 nan 8.150 nan 0.000 0.472 74 E N 0.215 120.382 120.200 -0.055 0.000 2.033 74 E HA -0.117 4.233 4.350 -0.000 0.000 0.189 74 E C 2.386 178.945 176.600 -0.068 0.000 0.979 74 E CA 1.463 57.808 56.400 -0.092 0.000 0.802 74 E CB -0.236 29.338 29.700 -0.210 0.000 0.763 74 E HN 0.472 nan 8.360 nan 0.000 0.449 75 K N 1.395 121.750 120.400 -0.075 0.000 2.032 75 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 75 K C 2.084 178.710 176.600 0.043 0.000 1.048 75 K CA 1.664 57.928 56.287 -0.037 0.000 0.927 75 K CB -0.855 31.628 32.500 -0.028 0.000 0.712 75 K HN -0.013 nan 8.250 nan 0.000 0.441 76 R N 0.504 121.017 120.500 0.022 0.000 2.113 76 R HA -0.104 4.235 4.340 -0.000 0.000 0.244 76 R C 1.777 178.099 176.300 0.037 0.000 1.142 76 R CA 1.526 57.644 56.100 0.029 0.000 0.953 76 R CB -0.465 29.841 30.300 0.012 0.000 0.860 76 R HN 0.702 nan 8.270 nan 0.000 0.438 77 E N -0.061 120.160 120.200 0.036 0.000 2.320 77 E HA -0.079 4.271 4.350 -0.000 0.000 0.189 77 E C 0.436 177.077 176.600 0.067 0.000 1.100 77 E CA 0.061 56.480 56.400 0.033 0.000 1.009 77 E CB -0.028 29.681 29.700 0.015 0.000 1.145 77 E HN 0.448 nan 8.360 nan 0.000 0.454 78 H N -1.827 117.228 119.070 -0.026 0.000 3.170 78 H HA 0.243 4.798 4.556 -0.000 0.000 0.264 78 H C 1.295 176.612 175.328 -0.018 0.000 1.113 78 H CA 0.167 56.200 56.048 -0.024 0.000 1.194 78 H CB 0.653 30.397 29.762 -0.031 0.000 1.553 78 H HN 0.010 nan 8.280 nan 0.000 0.538 79 E N 0.057 120.264 120.200 0.012 0.000 2.190 79 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 79 E C 2.528 179.092 176.600 -0.061 0.000 0.978 79 E CA 1.006 57.388 56.400 -0.031 0.000 0.839 79 E CB 0.229 29.944 29.700 0.025 0.000 0.787 79 E HN 0.514 nan 8.360 nan 0.000 0.473 80 R N 1.302 121.780 120.500 -0.038 0.000 2.075 80 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 80 R C 1.832 178.095 176.300 -0.062 0.000 1.126 80 R CA 1.731 57.809 56.100 -0.036 0.000 0.963 80 R CB -1.204 29.085 30.300 -0.018 0.000 0.858 80 R HN 0.192 nan 8.270 nan 0.000 0.435 81 E N 0.033 120.179 120.200 -0.091 0.000 2.153 81 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 81 E C 2.392 178.900 176.600 -0.153 0.000 0.988 81 E CA 1.237 57.568 56.400 -0.116 0.000 0.811 81 E CB -0.169 29.447 29.700 -0.140 0.000 0.746 81 E HN 0.553 nan 8.360 nan 0.000 0.466 82 V N 1.473 121.259 119.914 -0.212 0.000 2.302 82 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 82 V C 2.685 178.720 176.094 -0.099 0.000 1.036 82 V CA 2.254 64.445 62.300 -0.181 0.000 1.020 82 V CB -1.205 30.488 31.823 -0.217 0.000 0.657 82 V HN 0.205 nan 8.190 nan 0.000 0.453 83 I N -0.700 119.823 120.570 -0.078 0.000 2.399 83 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 83 I C 2.344 178.437 176.117 -0.041 0.000 1.146 83 I CA 3.136 64.408 61.300 -0.048 0.000 1.412 83 I CB -0.992 36.986 38.000 -0.036 0.000 1.076 83 I HN 0.628 nan 8.210 nan 0.000 0.432 84 Q N 1.023 120.794 119.800 -0.048 0.000 2.089 84 Q HA 0.024 4.364 4.340 -0.000 0.000 0.195 84 Q C 2.365 178.345 176.000 -0.033 0.000 0.963 84 Q CA 2.386 58.168 55.803 -0.036 0.000 0.834 84 Q CB -0.471 28.245 28.738 -0.037 0.000 0.906 84 Q HN 0.680 nan 8.270 nan 0.000 0.452 85 K N -0.117 120.256 120.400 -0.046 0.000 2.442 85 K HA 0.205 4.525 4.320 -0.000 0.000 0.198 85 K C 1.830 178.411 176.600 -0.032 0.000 1.042 85 K CA 1.201 57.465 56.287 -0.038 0.000 0.958 85 K CB -0.771 31.700 32.500 -0.049 0.000 0.766 85 K HN 0.416 nan 8.250 nan 0.000 0.474 86 A N 0.612 123.412 122.820 -0.034 0.000 1.844 86 A HA 0.187 4.507 4.320 -0.000 0.000 0.212 86 A C 2.341 179.917 177.584 -0.014 0.000 1.221 86 A CA 1.185 53.206 52.037 -0.028 0.000 0.607 86 A CB -0.240 18.742 19.000 -0.030 0.000 0.878 86 A HN 0.365 nan 8.150 nan 0.000 0.451 87 I N 0.258 120.822 120.570 -0.010 0.000 2.226 87 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 87 I C 2.949 179.070 176.117 0.008 0.000 1.100 87 I CA 1.924 63.224 61.300 0.001 0.000 1.374 87 I CB -0.143 37.856 38.000 -0.001 0.000 1.057 87 I HN 0.510 nan 8.210 nan 0.000 0.413 88 E N -0.064 120.138 120.200 0.002 0.000 2.347 88 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 88 E C 1.860 178.469 176.600 0.015 0.000 1.008 88 E CA 1.208 57.613 56.400 0.008 0.000 0.852 88 E CB -0.686 29.014 29.700 0.001 0.000 0.783 88 E HN 0.662 nan 8.360 nan 0.000 0.505 89 E N 0.422 120.626 120.200 0.007 0.000 2.046 89 E HA -0.141 4.208 4.350 -0.000 0.000 0.190 89 E C 2.140 178.760 176.600 0.034 0.000 0.982 89 E CA 1.393 57.796 56.400 0.005 0.000 0.800 89 E CB -0.184 29.503 29.700 -0.021 0.000 0.756 89 E HN 0.481 nan 8.360 nan 0.000 0.449 90 N N 0.309 119.035 118.700 0.043 0.000 2.058 90 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 90 N C 1.501 177.092 175.510 0.136 0.000 1.037 90 N CA 1.616 54.725 53.050 0.099 0.000 0.848 90 N CB -0.144 38.386 38.487 0.071 0.000 1.021 90 N HN 0.146 nan 8.380 nan 0.000 0.422 91 N N 0.903 119.650 118.700 0.078 0.000 2.037 91 N HA -0.168 4.572 4.740 -0.000 0.000 0.196 91 N C 0.475 176.031 175.510 0.076 0.000 1.034 91 N CA 1.022 54.109 53.050 0.061 0.000 0.861 91 N CB -0.770 37.738 38.487 0.035 0.000 1.039 91 N HN 0.377 nan 8.380 nan 0.000 0.427 92 N N 0.062 118.814 118.700 0.087 0.000 2.471 92 N HA -0.049 4.691 4.740 -0.000 0.000 0.205 92 N C 0.574 176.187 175.510 0.171 0.000 1.251 92 N CA 0.066 53.171 53.050 0.092 0.000 0.843 92 N CB -0.091 38.435 38.487 0.065 0.000 1.044 92 N HN 0.231 nan 8.380 nan 0.000 0.461 93 F N -0.101 119.847 119.950 -0.005 0.000 2.557 93 F HA 0.327 4.854 4.527 -0.000 0.000 0.278 93 F C 1.729 177.527 175.800 -0.004 0.000 1.051 93 F CA -0.299 57.698 58.000 -0.004 0.000 1.357 93 F CB -0.258 38.739 39.000 -0.004 0.000 1.104 93 F HN -0.193 nan 8.300 nan 0.000 0.654 94 I N 1.772 122.314 120.570 -0.046 0.000 2.094 94 I HA -0.117 4.053 4.170 -0.000 0.000 0.234 94 I C 2.264 178.314 176.117 -0.111 0.000 1.063 94 I CA 2.083 63.289 61.300 -0.156 0.000 1.328 94 I CB -0.548 37.419 38.000 -0.056 0.000 1.058 94 I HN 0.056 nan 8.210 nan 0.000 0.400 95 K N 0.470 120.846 120.400 -0.041 0.000 2.743 95 K HA 0.005 4.324 4.320 -0.000 0.000 0.219 95 K C 1.160 177.747 176.600 -0.022 0.000 1.003 95 K CA 1.125 57.394 56.287 -0.029 0.000 1.156 95 K CB -0.825 31.669 32.500 -0.010 0.000 0.932 95 K HN 0.543 nan 8.250 nan 0.000 0.490 96 M N -2.528 117.051 119.600 -0.035 0.000 2.060 96 M HA 0.347 4.827 4.480 -0.000 0.000 0.273 96 M C 1.033 177.303 176.300 -0.050 0.000 1.139 96 M CA 1.144 56.434 55.300 -0.018 0.000 1.091 96 M CB 0.945 33.559 32.600 0.024 0.000 1.860 96 M HN 0.229 nan 8.290 nan 0.000 0.638 97 A N 0.546 123.293 122.820 -0.123 0.000 2.535 97 A HA 0.236 4.556 4.320 -0.000 0.000 0.273 97 A C 1.557 179.034 177.584 -0.177 0.000 1.267 97 A CA -0.189 51.747 52.037 -0.169 0.000 0.940 97 A CB -0.069 18.765 19.000 -0.276 0.000 1.101 97 A HN 0.438 nan 8.150 nan 0.000 0.521 98 K N 0.531 120.851 120.400 -0.133 0.000 2.244 98 K HA 0.006 4.326 4.320 -0.000 0.000 0.200 98 K C 1.343 177.903 176.600 -0.066 0.000 1.052 98 K CA 1.124 57.350 56.287 -0.102 0.000 0.980 98 K CB 0.136 32.584 32.500 -0.086 0.000 0.838 98 K HN 0.528 nan 8.250 nan 0.000 0.481 99 E N 0.348 120.515 120.200 -0.054 0.000 2.444 99 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 99 E C 1.041 177.622 176.600 -0.031 0.000 1.041 99 E CA 0.177 56.556 56.400 -0.036 0.000 0.883 99 E CB 0.591 30.276 29.700 -0.026 0.000 1.024 99 E HN 0.153 nan 8.360 nan 0.000 0.470 100 K N 0.827 121.203 120.400 -0.040 0.000 2.308 100 K HA 0.162 4.482 4.320 -0.000 0.000 0.197 100 K C 1.798 178.380 176.600 -0.030 0.000 1.049 100 K CA 0.648 56.917 56.287 -0.030 0.000 0.991 100 K CB -0.380 32.100 32.500 -0.033 0.000 0.836 100 K HN 0.188 nan 8.250 nan 0.000 0.500 101 L N -0.287 120.911 121.223 -0.041 0.000 2.071 101 L HA 0.291 4.631 4.340 -0.000 0.000 0.201 101 L C 2.786 179.640 176.870 -0.027 0.000 1.076 101 L CA 1.708 56.527 54.840 -0.035 0.000 0.755 101 L CB -0.225 41.806 42.059 -0.047 0.000 0.915 101 L HN 0.273 nan 8.230 nan 0.000 0.445 102 A N -0.458 122.344 122.820 -0.029 0.000 1.917 102 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 102 A C 2.204 179.778 177.584 -0.016 0.000 1.182 102 A CA 2.219 54.243 52.037 -0.022 0.000 0.633 102 A CB -1.299 17.686 19.000 -0.023 0.000 0.819 102 A HN 0.614 nan 8.150 nan 0.000 0.448 103 Q N -0.632 119.158 119.800 -0.015 0.000 2.253 103 Q HA 0.317 4.656 4.340 -0.000 0.000 0.210 103 Q C 1.469 177.465 176.000 -0.008 0.000 0.907 103 Q CA 1.020 56.816 55.803 -0.010 0.000 0.948 103 Q CB -0.620 28.113 28.738 -0.009 0.000 1.033 103 Q HN 0.780 nan 8.270 nan 0.000 0.471 104 K N -1.171 119.223 120.400 -0.009 0.000 2.511 104 K HA 0.320 4.640 4.320 -0.000 0.000 0.209 104 K C 0.978 177.574 176.600 -0.006 0.000 1.301 104 K CA -0.036 56.248 56.287 -0.007 0.000 0.967 104 K CB 0.684 33.179 32.500 -0.008 0.000 1.109 104 K HN 0.423 nan 8.250 nan 0.000 0.561 105 M N 1.066 120.661 119.600 -0.009 0.000 2.626 105 M HA 0.113 4.592 4.480 -0.000 0.000 0.262 105 M C 0.200 176.496 176.300 -0.006 0.000 1.256 105 M CA 0.419 55.714 55.300 -0.008 0.000 0.981 105 M CB 0.812 33.405 32.600 -0.011 0.000 1.492 105 M HN 0.010 nan 8.290 nan 0.000 0.474 106 E N -1.317 118.880 120.200 -0.005 0.000 2.500 106 E HA 0.167 4.516 4.350 -0.000 0.000 0.217 106 E C 1.531 178.131 176.600 0.000 0.000 0.848 106 E CA 0.335 56.733 56.400 -0.003 0.000 1.217 106 E CB 0.526 30.224 29.700 -0.004 0.000 1.217 106 E HN 0.145 nan 8.360 nan 0.000 0.573 107 S N 0.842 116.542 115.700 0.001 0.000 2.395 107 S HA 0.007 4.477 4.470 -0.000 0.000 0.225 107 S C 1.678 176.282 174.600 0.007 0.000 1.027 107 S CA 0.786 58.988 58.200 0.004 0.000 0.965 107 S CB 0.015 63.217 63.200 0.003 0.000 0.812 107 S HN 0.264 nan 8.310 nan 0.000 0.482 108 N N 1.028 119.731 118.700 0.004 0.000 2.083 108 N HA -0.097 4.643 4.740 -0.000 0.000 0.190 108 N C 1.992 177.505 175.510 0.006 0.000 1.047 108 N CA 1.013 54.066 53.050 0.006 0.000 0.845 108 N CB -0.226 38.262 38.487 0.001 0.000 1.025 108 N HN 0.320 nan 8.380 nan 0.000 0.428 109 K N 1.119 121.520 120.400 0.002 0.000 2.034 109 K HA -0.243 4.077 4.320 -0.000 0.000 0.214 109 K C 2.097 178.701 176.600 0.007 0.000 1.051 109 K CA 2.262 58.550 56.287 0.001 0.000 0.931 109 K CB -0.386 32.113 32.500 -0.001 0.000 0.715 109 K HN 0.271 nan 8.250 nan 0.000 0.446 110 E N 1.527 121.732 120.200 0.008 0.000 2.160 110 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 110 E C 1.687 178.300 176.600 0.021 0.000 0.991 110 E CA 1.736 58.143 56.400 0.012 0.000 0.810 110 E CB -0.819 28.887 29.700 0.009 0.000 0.742 110 E HN 0.590 nan 8.360 nan 0.000 0.466 111 N N -0.727 117.988 118.700 0.025 0.000 2.109 111 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 111 N C 2.284 177.836 175.510 0.071 0.000 1.034 111 N CA 1.371 54.446 53.050 0.042 0.000 0.846 111 N CB -0.141 38.369 38.487 0.038 0.000 1.010 111 N HN 0.466 nan 8.380 nan 0.000 0.425 112 R N 1.690 122.219 120.500 0.049 0.000 2.066 112 R HA -0.063 4.276 4.340 -0.000 0.000 0.232 112 R C 1.860 178.178 176.300 0.031 0.000 1.131 112 R CA 1.231 57.351 56.100 0.033 0.000 0.955 112 R CB -0.238 30.052 30.300 -0.018 0.000 0.851 112 R HN 0.207 nan 8.270 nan 0.000 0.432 113 E N -0.053 120.159 120.200 0.020 0.000 2.171 113 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 113 E C 1.698 178.321 176.600 0.038 0.000 0.997 113 E CA 1.390 57.800 56.400 0.018 0.000 0.810 113 E CB -0.037 29.670 29.700 0.011 0.000 0.738 113 E HN 0.561 nan 8.360 nan 0.000 0.467 114 A N 0.280 123.131 122.820 0.053 0.000 1.970 114 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 114 A C 1.955 179.599 177.584 0.100 0.000 1.170 114 A CA 1.303 53.374 52.037 0.058 0.000 0.645 114 A CB -0.523 18.502 19.000 0.041 0.000 0.816 114 A HN 0.314 nan 8.150 nan 0.000 0.447 115 H N 0.253 119.322 119.070 -0.001 0.000 2.357 115 H HA -0.038 4.518 4.556 -0.000 0.000 0.301 115 H C 2.060 177.387 175.328 -0.001 0.000 1.082 115 H CA 2.150 58.197 56.048 -0.001 0.000 1.342 115 H CB -0.565 29.196 29.762 -0.001 0.000 1.389 115 H HN 0.299 nan 8.280 nan 0.000 0.511 116 L N 0.262 121.570 121.223 0.142 0.000 2.376 116 L HA 0.395 4.735 4.340 -0.000 0.000 0.219 116 L C 2.769 179.675 176.870 0.061 0.000 1.133 116 L CA 1.672 56.545 54.840 0.055 0.000 0.816 116 L CB -1.802 40.242 42.059 -0.025 0.000 0.933 116 L HN 0.615 nan 8.230 nan 0.000 0.449 117 A N -1.181 121.676 122.820 0.063 0.000 2.081 117 A HA 0.454 4.774 4.320 -0.000 0.000 0.214 117 A C 2.564 180.172 177.584 0.041 0.000 1.158 117 A CA 1.303 53.365 52.037 0.041 0.000 0.724 117 A CB -0.403 18.616 19.000 0.030 0.000 0.826 117 A HN 1.055 nan 8.150 nan 0.000 0.463 118 A N -0.314 122.539 122.820 0.056 0.000 2.030 118 A HA 0.130 4.450 4.320 -0.000 0.000 0.215 118 A C 2.064 179.672 177.584 0.041 0.000 1.164 118 A CA 1.276 53.334 52.037 0.034 0.000 0.697 118 A CB -0.478 18.529 19.000 0.011 0.000 0.827 118 A HN 0.660 nan 8.150 nan 0.000 0.457 119 M N -1.666 117.981 119.600 0.079 0.000 2.562 119 M HA 0.203 4.683 4.480 -0.000 0.000 0.257 119 M C 1.144 177.472 176.300 0.046 0.000 1.099 119 M CA 1.369 56.715 55.300 0.077 0.000 1.099 119 M CB -0.043 32.634 32.600 0.130 0.000 1.427 119 M HN 0.208 nan 8.290 nan 0.000 0.489 120 L N -0.204 121.042 121.223 0.038 0.000 2.425 120 L HA 0.130 4.470 4.340 -0.000 0.000 0.215 120 L C 2.331 179.214 176.870 0.022 0.000 1.065 120 L CA 0.634 55.489 54.840 0.026 0.000 0.842 120 L CB -0.235 41.837 42.059 0.022 0.000 1.033 120 L HN 0.295 nan 8.230 nan 0.000 0.474 121 E N 0.802 121.014 120.200 0.021 0.000 2.070 121 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 121 E C 2.162 178.770 176.600 0.013 0.000 1.004 121 E CA 1.779 58.188 56.400 0.015 0.000 0.805 121 E CB 0.021 29.729 29.700 0.013 0.000 0.744 121 E HN 0.310 nan 8.360 nan 0.000 0.451 122 R N -0.651 119.857 120.500 0.013 0.000 2.148 122 R HA 0.039 4.379 4.340 -0.000 0.000 0.223 122 R C 2.399 178.708 176.300 0.014 0.000 1.088 122 R CA 0.956 57.061 56.100 0.008 0.000 0.985 122 R CB -0.264 30.038 30.300 0.004 0.000 0.880 122 R HN 0.181 nan 8.270 nan 0.000 0.451 123 L N 0.733 121.968 121.223 0.020 0.000 2.095 123 L HA -0.066 4.274 4.340 -0.000 0.000 0.204 123 L C 1.902 178.787 176.870 0.026 0.000 1.080 123 L CA 1.601 56.455 54.840 0.023 0.000 0.759 123 L CB -0.022 42.050 42.059 0.023 0.000 0.914 123 L HN 0.077 nan 8.230 nan 0.000 0.439 124 Q N -1.029 118.785 119.800 0.023 0.000 2.515 124 Q HA -0.140 4.200 4.340 -0.000 0.000 0.212 124 Q C 1.564 177.583 176.000 0.031 0.000 0.970 124 Q CA 0.507 56.325 55.803 0.024 0.000 0.941 124 Q CB 0.192 28.941 28.738 0.019 0.000 0.998 124 Q HN 0.413 nan 8.270 nan 0.000 0.518 125 E N 0.571 120.792 120.200 0.034 0.000 2.372 125 E HA -0.030 4.319 4.350 -0.000 0.000 0.201 125 E C 0.371 177.014 176.600 0.071 0.000 0.938 125 E CA 0.405 56.831 56.400 0.042 0.000 0.944 125 E CB 0.397 30.111 29.700 0.023 0.000 0.937 125 E HN -0.027 nan 8.360 nan 0.000 0.495 126 K N 1.165 121.602 120.400 0.063 0.000 3.141 126 K HA 0.041 4.361 4.320 -0.000 0.000 0.248 126 K C -0.081 176.596 176.600 0.128 0.000 1.282 126 K CA 0.057 56.406 56.287 0.104 0.000 1.251 126 K CB 0.287 32.812 32.500 0.041 0.000 1.533 126 K HN 0.047 nan 8.250 nan 0.000 0.409 127 D N -0.942 119.526 120.400 0.114 0.000 2.278 127 D HA -0.022 4.618 4.640 -0.000 0.000 0.228 127 D C 1.062 177.388 176.300 0.044 0.000 1.364 127 D CA 0.456 54.493 54.000 0.061 0.000 1.345 127 D CB 0.206 41.030 40.800 0.041 0.000 1.961 127 D HN 0.090 nan 8.370 nan 0.000 0.396 128 K N 0.492 120.925 120.400 0.056 0.000 2.522 128 K HA 0.022 4.342 4.320 -0.000 0.000 0.194 128 K C 1.361 178.003 176.600 0.070 0.000 1.026 128 K CA 1.351 57.663 56.287 0.042 0.000 1.119 128 K CB -1.055 31.467 32.500 0.037 0.000 0.856 128 K HN 0.553 nan 8.250 nan 0.000 0.513 129 H N -2.285 116.786 119.070 0.001 0.000 2.545 129 H HA 0.457 5.013 4.556 -0.000 0.000 0.283 129 H C 2.132 177.461 175.328 0.001 0.000 0.997 129 H CA 1.105 57.154 56.048 0.001 0.000 1.269 129 H CB 0.364 30.127 29.762 0.001 0.000 1.451 129 H HN 0.202 nan 8.280 nan 0.000 0.508 130 A N 1.177 123.750 122.820 -0.413 0.000 1.877 130 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 130 A C 2.468 179.922 177.584 -0.216 0.000 1.186 130 A CA 2.563 54.370 52.037 -0.382 0.000 0.620 130 A CB -1.511 17.400 19.000 -0.149 0.000 0.822 130 A HN 0.712 nan 8.150 nan 0.000 0.443 131 E N -1.004 119.126 120.200 -0.116 0.000 2.058 131 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 131 E C 1.951 178.510 176.600 -0.068 0.000 0.997 131 E CA 2.525 58.885 56.400 -0.068 0.000 0.801 131 E CB -1.421 28.259 29.700 -0.033 0.000 0.746 131 E HN 0.945 nan 8.360 nan 0.000 0.450 132 E N -0.324 119.834 120.200 -0.069 0.000 2.427 132 E HA 0.246 4.595 4.350 -0.000 0.000 0.196 132 E C 1.512 178.076 176.600 -0.061 0.000 1.028 132 E CA 0.970 57.344 56.400 -0.043 0.000 0.864 132 E CB 0.027 29.725 29.700 -0.003 0.000 0.813 132 E HN 0.636 nan 8.360 nan 0.000 0.514 133 V N -0.163 119.671 119.914 -0.133 0.000 2.759 133 V HA 0.426 4.546 4.120 -0.000 0.000 0.342 133 V C 1.011 177.037 176.094 -0.112 0.000 1.228 133 V CA 0.263 62.490 62.300 -0.120 0.000 1.302 133 V CB 0.060 31.809 31.823 -0.124 0.000 1.496 133 V HN 0.466 nan 8.190 nan 0.000 0.628 134 R N 0.875 121.326 120.500 -0.082 0.000 2.573 134 R HA 0.243 4.583 4.340 -0.000 0.000 0.224 134 R C 1.742 178.019 176.300 -0.039 0.000 0.904 134 R CA 0.812 56.877 56.100 -0.059 0.000 0.995 134 R CB 0.234 30.498 30.300 -0.059 0.000 1.430 134 R HN 0.293 nan 8.270 nan 0.000 0.631 135 K N 0.840 121.217 120.400 -0.038 0.000 2.487 135 K HA 0.040 4.359 4.320 -0.000 0.000 0.192 135 K C 0.995 177.584 176.600 -0.019 0.000 1.027 135 K CA 1.078 57.351 56.287 -0.024 0.000 1.054 135 K CB -0.681 31.806 32.500 -0.021 0.000 0.824 135 K HN 0.376 nan 8.250 nan 0.000 0.510 136 N N -0.051 118.636 118.700 -0.023 0.000 2.368 136 N HA -0.010 4.730 4.740 -0.000 0.000 0.178 136 N C 1.766 177.268 175.510 -0.013 0.000 1.076 136 N CA 1.284 54.325 53.050 -0.015 0.000 0.889 136 N CB 0.246 38.725 38.487 -0.013 0.000 1.040 136 N HN 0.343 nan 8.380 nan 0.000 0.463 137 K N 0.092 120.482 120.400 -0.017 0.000 2.459 137 K HA 0.218 4.538 4.320 -0.000 0.000 0.193 137 K C 1.889 178.483 176.600 -0.011 0.000 1.030 137 K CA 1.240 57.519 56.287 -0.014 0.000 1.026 137 K CB -1.312 31.178 32.500 -0.017 0.000 0.809 137 K HN 0.563 nan 8.250 nan 0.000 0.504 138 E N -0.192 120.001 120.200 -0.011 0.000 2.122 138 E HA 0.331 4.680 4.350 -0.000 0.000 0.190 138 E C 2.372 178.968 176.600 -0.006 0.000 0.977 138 E CA 1.154 57.549 56.400 -0.009 0.000 0.820 138 E CB -0.907 28.787 29.700 -0.010 0.000 0.770 138 E HN 0.791 nan 8.360 nan 0.000 0.462 139 L N 0.088 121.307 121.223 -0.006 0.000 2.307 139 L HA 0.510 4.850 4.340 -0.000 0.000 0.211 139 L C 2.758 179.627 176.870 -0.003 0.000 1.099 139 L CA 1.991 56.829 54.840 -0.004 0.000 0.816 139 L CB -1.593 40.464 42.059 -0.003 0.000 0.952 139 L HN 0.683 nan 8.230 nan 0.000 0.455 140 K N 0.593 120.991 120.400 -0.004 0.000 2.004 140 K HA 0.381 4.701 4.320 -0.000 0.000 0.217 140 K C 1.630 178.229 176.600 -0.003 0.000 1.026 140 K CA 1.460 57.745 56.287 -0.003 0.000 0.979 140 K CB -1.385 31.113 32.500 -0.003 0.000 0.818 140 K HN 1.115 nan 8.250 nan 0.000 0.447 141 E N 0.000 120.198 120.200 -0.004 0.000 2.725 141 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 141 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 141 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440