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 2p9o_1_A DATA FIRST_RESID 26 DATA SEQUENCE SPFFKVKKLS EKAVIPTRGS PLSAGYDLSS AVDSKVPARG KALIPTDLSI DATA SEQUENCE AVPEGTYARI APRSGLAWKH SIDVGAGVID ADYRGPVGVI LFNHSDADFE DATA SEQUENCE VKFGDRIAQL IIEKIVTPDV VEVDDLDE 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 26 S HA 0.000 nan 4.470 nan 0.000 0.327 26 S C 0.000 174.666 174.600 0.110 0.000 1.055 26 S CA 0.000 58.252 58.200 0.086 0.000 1.107 26 S CB 0.000 63.259 63.200 0.098 0.000 0.593 27 P HA 0.635 nan 4.420 nan 0.000 0.271 27 P C -0.681 176.672 177.300 0.088 0.000 1.218 27 P CA -0.211 62.866 63.100 -0.038 0.000 0.780 27 P CB -0.023 31.653 31.700 -0.040 0.000 0.901 28 F N -1.017 118.976 119.950 0.073 0.000 2.664 28 F HA 0.717 5.223 4.527 -0.034 0.000 0.317 28 F C -1.534 174.370 175.800 0.172 0.000 1.108 28 F CA -1.737 56.325 58.000 0.104 0.000 0.957 28 F CB 1.699 40.743 39.000 0.074 0.000 1.365 28 F HN 0.282 nan 8.300 nan 0.000 0.475 29 F N 2.182 122.280 119.950 0.248 0.000 2.941 29 F HA 0.457 4.964 4.527 -0.033 0.000 0.359 29 F C -1.390 174.486 175.800 0.127 0.000 1.231 29 F CA -0.775 57.275 58.000 0.083 0.000 1.089 29 F CB 1.066 39.975 39.000 -0.152 0.000 1.407 29 F HN 0.519 nan 8.300 nan 0.000 0.538 30 K N 5.494 126.121 120.400 0.379 0.000 2.183 30 K HA 0.567 4.867 4.320 -0.033 0.000 0.274 30 K C -0.963 175.609 176.600 -0.045 0.000 1.009 30 K CA -0.817 55.513 56.287 0.072 0.000 0.888 30 K CB 2.742 35.284 32.500 0.071 0.000 1.078 30 K HN 0.368 nan 8.250 nan 0.000 0.459 31 V N 2.157 121.958 119.914 -0.188 0.000 2.638 31 V HA 0.421 4.521 4.120 -0.033 0.000 0.306 31 V C -1.289 174.743 176.094 -0.103 0.000 1.052 31 V CA -0.760 61.435 62.300 -0.174 0.000 0.885 31 V CB 1.644 33.269 31.823 -0.331 0.000 0.999 31 V HN 0.761 nan 8.190 nan 0.000 0.424 32 K N 5.418 125.783 120.400 -0.058 0.000 2.265 32 K HA 0.523 4.824 4.320 -0.033 0.000 0.267 32 K C -0.415 176.166 176.600 -0.032 0.000 0.994 32 K CA -0.687 55.574 56.287 -0.044 0.000 0.860 32 K CB 1.237 33.715 32.500 -0.036 0.000 1.099 32 K HN 0.817 nan 8.250 nan 0.000 0.448 33 K N 4.614 124.997 120.400 -0.028 0.000 2.322 33 K HA 0.140 4.441 4.320 -0.033 0.000 0.283 33 K C 0.644 177.239 176.600 -0.008 0.000 1.042 33 K CA -0.095 56.185 56.287 -0.012 0.000 0.958 33 K CB 0.882 33.378 32.500 -0.007 0.000 0.984 33 K HN 0.574 nan 8.250 nan 0.000 0.473 34 L N 0.996 122.219 121.223 0.000 0.000 2.590 34 L HA 0.055 4.376 4.340 -0.033 0.000 0.227 34 L C 0.658 177.528 176.870 -0.001 0.000 1.099 34 L CA -0.057 54.781 54.840 -0.003 0.000 0.872 34 L CB 0.234 42.293 42.059 -0.001 0.000 1.088 34 L HN 0.671 nan 8.230 nan 0.000 0.479 35 S N -2.628 113.076 115.700 0.007 0.000 2.643 35 S HA 0.293 4.743 4.470 -0.033 0.000 0.270 35 S C 0.210 174.822 174.600 0.020 0.000 1.166 35 S CA -0.747 57.456 58.200 0.005 0.000 0.815 35 S CB 1.576 64.773 63.200 -0.004 0.000 1.139 35 S HN -0.078 nan 8.310 nan 0.000 0.472 36 E N 0.567 120.778 120.200 0.019 0.000 2.482 36 E HA 0.061 4.391 4.350 -0.033 0.000 0.196 36 E C 0.969 177.627 176.600 0.096 0.000 1.047 36 E CA 0.363 56.788 56.400 0.042 0.000 0.869 36 E CB -0.084 29.633 29.700 0.029 0.000 0.836 36 E HN 0.561 nan 8.360 nan 0.000 0.520 37 K N 0.377 120.834 120.400 0.095 0.000 2.366 37 K HA 0.073 4.373 4.320 -0.033 0.000 0.198 37 K C 0.969 177.745 176.600 0.294 0.000 1.044 37 K CA 0.149 56.576 56.287 0.233 0.000 0.973 37 K CB 0.255 32.770 32.500 0.024 0.000 0.767 37 K HN -0.063 nan 8.250 nan 0.000 0.475 38 A N 1.468 124.374 122.820 0.144 0.000 2.407 38 A HA 0.333 4.633 4.320 -0.033 0.000 0.248 38 A C -0.139 177.486 177.584 0.068 0.000 1.082 38 A CA -0.289 51.807 52.037 0.098 0.000 0.785 38 A CB 0.646 19.679 19.000 0.055 0.000 1.020 38 A HN -0.025 nan 8.150 nan 0.000 0.489 39 V N 3.824 123.763 119.914 0.041 0.000 2.487 39 V HA 0.226 4.327 4.120 -0.033 0.000 0.298 39 V C -0.056 176.041 176.094 0.005 0.000 1.028 39 V CA -0.731 61.576 62.300 0.012 0.000 0.860 39 V CB 1.594 33.411 31.823 -0.010 0.000 0.991 39 V HN 0.722 nan 8.190 nan 0.000 0.427 40 I N 6.063 126.626 120.570 -0.012 0.000 2.742 40 I HA 0.117 4.268 4.170 -0.033 0.000 0.287 40 I C -2.008 174.109 176.117 0.000 0.000 1.186 40 I CA -1.385 59.891 61.300 -0.039 0.000 1.417 40 I CB 0.269 38.236 38.000 -0.055 0.000 1.377 40 I HN 0.402 nan 8.210 nan 0.000 0.556 41 P HA 0.125 nan 4.420 nan 0.000 0.268 41 P C -0.311 177.120 177.300 0.218 0.000 1.204 41 P CA 0.046 63.226 63.100 0.133 0.000 0.768 41 P CB 0.517 32.343 31.700 0.210 0.000 0.842 42 T N 0.440 115.122 114.554 0.214 0.000 2.907 42 T HA 0.559 4.889 4.350 -0.033 0.000 0.292 42 T C -0.274 174.486 174.700 0.100 0.000 1.043 42 T CA -1.195 61.011 62.100 0.177 0.000 1.003 42 T CB 1.509 70.425 68.868 0.079 0.000 1.084 42 T HN 0.153 nan 8.240 nan 0.000 0.483 43 R N 0.579 121.067 120.500 -0.019 0.000 2.349 43 R HA 0.498 4.818 4.340 -0.033 0.000 0.299 43 R C 1.515 177.773 176.300 -0.071 0.000 1.027 43 R CA -0.463 55.545 56.100 -0.153 0.000 0.958 43 R CB 1.157 31.261 30.300 -0.327 0.000 1.047 43 R HN 0.976 nan 8.270 nan 0.000 0.468 44 G N 1.101 109.864 108.800 -0.061 0.000 2.403 44 G HA2 -0.160 3.780 3.960 -0.033 0.000 0.216 44 G HA3 -0.160 3.780 3.960 -0.033 0.000 0.216 44 G C 0.277 175.155 174.900 -0.037 0.000 1.154 44 G CA 0.563 45.643 45.100 -0.034 0.000 0.784 44 G HN 0.605 nan 8.290 nan 0.000 0.538 45 S N -1.399 114.269 115.700 -0.053 0.000 2.627 45 S HA 0.580 5.030 4.470 -0.033 0.000 0.283 45 S C -2.354 172.212 174.600 -0.056 0.000 1.127 45 S CA -1.156 57.018 58.200 -0.044 0.000 0.863 45 S CB 2.056 65.234 63.200 -0.037 0.000 1.121 45 S HN -0.130 nan 8.310 nan 0.000 0.479 46 P HA 0.022 nan 4.420 nan 0.000 0.217 46 P C 0.714 177.985 177.300 -0.049 0.000 1.148 46 P CA 1.086 64.163 63.100 -0.040 0.000 0.828 46 P CB 0.052 31.737 31.700 -0.025 0.000 0.783 47 L N -2.338 118.856 121.223 -0.049 0.000 2.728 47 L HA 0.181 4.501 4.340 -0.033 0.000 0.238 47 L C 0.492 177.323 176.870 -0.065 0.000 1.143 47 L CA -0.128 54.682 54.840 -0.050 0.000 0.937 47 L CB -0.141 41.897 42.059 -0.036 0.000 1.225 47 L HN -0.180 nan 8.230 nan 0.000 0.507 48 S N 0.835 116.486 115.700 -0.083 0.000 2.573 48 S HA 0.036 4.487 4.470 -0.033 0.000 0.297 48 S C 1.315 175.838 174.600 -0.128 0.000 1.280 48 S CA 0.428 58.568 58.200 -0.101 0.000 1.061 48 S CB 1.534 64.658 63.200 -0.128 0.000 0.812 48 S HN 0.420 nan 8.310 nan 0.000 0.500 49 A N 3.354 126.114 122.820 -0.100 0.000 1.975 49 A HA 0.377 4.678 4.320 -0.033 0.000 0.215 49 A C 1.106 178.619 177.584 -0.119 0.000 1.170 49 A CA 0.792 52.773 52.037 -0.094 0.000 0.656 49 A CB -0.297 18.668 19.000 -0.058 0.000 0.821 49 A HN 0.815 nan 8.150 nan 0.000 0.449 50 G N -2.013 106.715 108.800 -0.121 0.000 2.473 50 G HA2 0.537 4.477 3.960 -0.033 0.000 0.321 50 G HA3 0.537 4.477 3.960 -0.033 0.000 0.321 50 G C -1.326 173.513 174.900 -0.102 0.000 1.200 50 G CA -0.545 44.524 45.100 -0.051 0.000 0.963 50 G HN 0.098 nan 8.290 nan 0.000 0.483 51 Y N 0.757 121.080 120.300 0.038 0.000 2.331 51 Y HA 0.269 4.798 4.550 -0.036 0.000 0.338 51 Y C 0.215 176.161 175.900 0.077 0.000 0.992 51 Y CA -1.024 57.132 58.100 0.093 0.000 1.121 51 Y CB 1.362 39.953 38.460 0.218 0.000 1.184 51 Y HN 0.331 nan 8.280 nan 0.000 0.469 52 D N 3.959 124.470 120.400 0.185 0.000 2.424 52 D HA 0.190 4.810 4.640 -0.033 0.000 0.244 52 D C -0.407 175.970 176.300 0.129 0.000 1.134 52 D CA 0.294 54.367 54.000 0.122 0.000 0.881 52 D CB 1.125 41.970 40.800 0.074 0.000 1.191 52 D HN 0.437 nan 8.370 nan 0.000 0.445 53 L N 1.472 122.757 121.223 0.102 0.000 2.329 53 L HA 0.315 4.636 4.340 -0.033 0.000 0.279 53 L C 0.220 177.128 176.870 0.063 0.000 1.014 53 L CA -0.584 54.310 54.840 0.089 0.000 0.814 53 L CB 1.607 43.719 42.059 0.089 0.000 1.257 53 L HN 0.162 nan 8.230 nan 0.000 0.424 54 S N 0.801 116.530 115.700 0.048 0.000 2.501 54 S HA 0.309 4.760 4.470 -0.033 0.000 0.301 54 S C -0.224 174.400 174.600 0.041 0.000 1.096 54 S CA -0.524 57.689 58.200 0.021 0.000 1.063 54 S CB 1.881 65.067 63.200 -0.024 0.000 1.042 54 S HN 0.615 nan 8.310 nan 0.000 0.494 55 S N 1.508 117.233 115.700 0.041 0.000 2.533 55 S HA 0.283 4.733 4.470 -0.033 0.000 0.282 55 S C 1.040 175.743 174.600 0.172 0.000 1.304 55 S CA -0.360 57.889 58.200 0.082 0.000 1.063 55 S CB 0.389 63.630 63.200 0.067 0.000 0.881 55 S HN 0.841 nan 8.310 nan 0.000 0.493 56 A N 4.211 127.146 122.820 0.192 0.000 2.238 56 A HA 0.410 4.710 4.320 -0.033 0.000 0.208 56 A C 0.645 178.370 177.584 0.234 0.000 1.177 56 A CA 0.483 52.689 52.037 0.282 0.000 0.804 56 A CB -0.475 18.611 19.000 0.144 0.000 0.823 56 A HN 1.283 nan 8.150 nan 0.000 0.482 57 V N -4.075 115.958 119.914 0.197 0.000 3.159 57 V HA 0.499 4.600 4.120 -0.033 0.000 0.308 57 V C -1.841 174.309 176.094 0.094 0.000 1.190 57 V CA -1.407 60.939 62.300 0.075 0.000 1.037 57 V CB 1.842 33.675 31.823 0.016 0.000 1.060 57 V HN 0.114 nan 8.190 nan 0.000 0.437 58 D N 2.173 122.595 120.400 0.036 0.000 2.277 58 D HA 0.638 5.258 4.640 -0.033 0.000 0.249 58 D C -0.204 176.081 176.300 -0.025 0.000 1.134 58 D CA 0.315 54.319 54.000 0.008 0.000 0.863 58 D CB 1.886 42.685 40.800 -0.002 0.000 1.143 58 D HN 0.738 nan 8.370 nan 0.000 0.458 59 S N 0.945 116.611 115.700 -0.055 0.000 2.776 59 S HA 0.621 5.072 4.470 -0.033 0.000 0.292 59 S C -1.606 172.932 174.600 -0.103 0.000 1.187 59 S CA -0.843 57.322 58.200 -0.058 0.000 0.834 59 S CB 1.790 64.969 63.200 -0.035 0.000 1.199 59 S HN 0.539 nan 8.310 nan 0.000 0.514 60 K N -0.267 120.088 120.400 -0.075 0.000 2.477 60 K HA 0.761 5.061 4.320 -0.033 0.000 0.255 60 K C -1.574 175.014 176.600 -0.020 0.000 0.952 60 K CA -0.891 55.341 56.287 -0.091 0.000 0.826 60 K CB 1.798 34.254 32.500 -0.072 0.000 1.331 60 K HN 0.409 nan 8.250 nan 0.000 0.437 61 V N 2.592 122.524 119.914 0.029 0.000 2.334 61 V HA 0.495 4.595 4.120 -0.033 0.000 0.281 61 V C -2.646 173.503 176.094 0.093 0.000 1.016 61 V CA -2.376 59.980 62.300 0.092 0.000 0.832 61 V CB 0.959 32.867 31.823 0.142 0.000 0.999 61 V HN 0.767 nan 8.190 nan 0.000 0.439 62 P HA 0.225 nan 4.420 nan 0.000 0.269 62 P C -0.131 177.207 177.300 0.063 0.000 1.209 62 P CA 0.120 63.252 63.100 0.055 0.000 0.776 62 P CB 0.549 32.275 31.700 0.043 0.000 0.876 63 A N 3.960 126.813 122.820 0.056 0.000 2.598 63 A HA -0.096 4.205 4.320 -0.033 0.000 0.239 63 A C 0.978 178.589 177.584 0.046 0.000 1.032 63 A CA 0.316 52.383 52.037 0.050 0.000 0.760 63 A CB -0.641 18.383 19.000 0.039 0.000 0.946 63 A HN 0.652 nan 8.150 nan 0.000 0.512 64 R N -0.214 120.315 120.500 0.047 0.000 4.000 64 R HA -0.215 4.105 4.340 -0.033 0.000 0.348 64 R C 0.581 176.911 176.300 0.049 0.000 1.204 64 R CA 1.493 57.622 56.100 0.049 0.000 0.987 64 R CB -2.397 27.924 30.300 0.034 0.000 1.446 64 R HN 1.473 nan 8.270 nan 0.000 0.555 65 G N 0.022 108.862 108.800 0.067 0.000 3.212 65 G HA2 0.698 4.638 3.960 -0.033 0.000 0.188 65 G HA3 0.698 4.638 3.960 -0.033 0.000 0.188 65 G C -0.666 174.334 174.900 0.166 0.000 1.254 65 G CA -0.091 45.064 45.100 0.091 0.000 0.957 65 G HN 0.140 nan 8.290 nan 0.000 0.596 66 K N -2.096 118.404 120.400 0.167 0.000 2.556 66 K HA 0.777 5.077 4.320 -0.033 0.000 0.274 66 K C -1.441 175.213 176.600 0.091 0.000 0.966 66 K CA -0.890 55.521 56.287 0.207 0.000 0.865 66 K CB 2.230 34.936 32.500 0.343 0.000 1.444 66 K HN 1.076 nan 8.250 nan 0.000 0.433 67 A N 1.848 124.687 122.820 0.032 0.000 2.549 67 A HA 0.525 4.826 4.320 -0.033 0.000 0.297 67 A C -1.876 175.694 177.584 -0.024 0.000 1.061 67 A CA -0.922 51.123 52.037 0.014 0.000 0.690 67 A CB 1.870 20.884 19.000 0.023 0.000 1.287 67 A HN 0.601 nan 8.150 nan 0.000 0.402 68 L N 3.537 124.753 121.223 -0.012 0.000 2.265 68 L HA 0.508 4.828 4.340 -0.033 0.000 0.289 68 L C -1.228 175.641 176.870 -0.002 0.000 1.033 68 L CA -0.435 54.394 54.840 -0.019 0.000 0.814 68 L CB 0.634 42.687 42.059 -0.009 0.000 1.203 68 L HN 0.533 nan 8.230 nan 0.000 0.423 69 I N 7.646 128.216 120.570 0.001 0.000 2.307 69 I HA 0.353 4.504 4.170 -0.033 0.000 0.289 69 I C -2.078 174.057 176.117 0.030 0.000 1.021 69 I CA -2.610 58.700 61.300 0.018 0.000 1.224 69 I CB 1.102 39.118 38.000 0.027 0.000 1.376 69 I HN 0.345 nan 8.210 nan 0.000 0.470 70 P HA 0.150 nan 4.420 nan 0.000 0.268 70 P C 0.639 177.976 177.300 0.061 0.000 1.205 70 P CA 0.161 63.288 63.100 0.046 0.000 0.771 70 P CB 1.007 32.729 31.700 0.038 0.000 0.858 71 T N -0.089 114.505 114.554 0.066 0.000 2.990 71 T HA 0.020 4.351 4.350 -0.033 0.000 0.250 71 T C -0.072 174.671 174.700 0.072 0.000 1.041 71 T CA 0.092 62.236 62.100 0.074 0.000 1.010 71 T CB -0.531 68.383 68.868 0.076 0.000 1.003 71 T HN 0.449 nan 8.240 nan 0.000 0.499 72 D N 1.016 121.452 120.400 0.061 0.000 2.837 72 D HA -0.122 4.499 4.640 -0.033 0.000 0.230 72 D C -0.594 175.729 176.300 0.039 0.000 1.152 72 D CA 0.607 54.634 54.000 0.046 0.000 0.736 72 D CB -1.460 39.368 40.800 0.046 0.000 1.084 72 D HN 0.417 nan 8.370 nan 0.000 0.429 73 L N -0.468 120.783 121.223 0.047 0.000 2.342 73 L HA 0.573 4.894 4.340 -0.033 0.000 0.271 73 L C 0.494 177.389 176.870 0.041 0.000 1.008 73 L CA -0.630 54.233 54.840 0.038 0.000 0.818 73 L CB 2.144 44.234 42.059 0.052 0.000 1.296 73 L HN -0.215 nan 8.230 nan 0.000 0.427 74 S N 2.275 117.985 115.700 0.016 0.000 2.536 74 S HA 0.784 5.234 4.470 -0.033 0.000 0.298 74 S C -0.651 173.969 174.600 0.034 0.000 1.083 74 S CA -0.565 57.637 58.200 0.003 0.000 0.995 74 S CB 2.030 65.196 63.200 -0.057 0.000 1.058 74 S HN 0.518 nan 8.310 nan 0.000 0.488 75 I N -0.834 119.783 120.570 0.079 0.000 3.145 75 I HA 1.027 5.178 4.170 -0.033 0.000 0.313 75 I C -1.046 175.172 176.117 0.170 0.000 1.122 75 I CA -1.383 60.017 61.300 0.166 0.000 0.987 75 I CB 2.031 40.223 38.000 0.320 0.000 1.236 75 I HN 0.649 nan 8.210 nan 0.000 0.453 76 A N 2.812 125.786 122.820 0.256 0.000 2.455 76 A HA 0.797 5.097 4.320 -0.033 0.000 0.300 76 A C -0.786 177.026 177.584 0.381 0.000 1.040 76 A CA -0.462 51.748 52.037 0.288 0.000 0.697 76 A CB 1.630 20.797 19.000 0.278 0.000 1.265 76 A HN 1.255 nan 8.150 nan 0.000 0.407 77 V N -0.894 119.131 119.914 0.184 0.000 3.113 77 V HA 0.876 4.976 4.120 -0.033 0.000 0.316 77 V C -3.061 172.851 176.094 -0.304 0.000 1.125 77 V CA -2.827 59.393 62.300 -0.134 0.000 1.026 77 V CB 1.488 33.175 31.823 -0.227 0.000 1.080 77 V HN 0.623 nan 8.190 nan 0.000 0.444 78 P HA 0.212 nan 4.420 nan 0.000 0.272 78 P C -0.362 176.853 177.300 -0.141 0.000 1.223 78 P CA -0.149 62.636 63.100 -0.525 0.000 0.784 78 P CB 0.326 31.650 31.700 -0.627 0.000 0.923 79 E N 1.493 121.688 120.200 -0.009 0.000 2.568 79 E HA 0.083 4.413 4.350 -0.033 0.000 0.262 79 E C 0.931 177.524 176.600 -0.011 0.000 0.961 79 E CA 1.041 57.451 56.400 0.017 0.000 0.945 79 E CB -0.559 29.171 29.700 0.050 0.000 0.924 79 E HN 0.775 nan 8.360 nan 0.000 0.467 80 G N 2.796 111.599 108.800 0.005 0.000 2.157 80 G HA2 -0.260 3.680 3.960 -0.033 0.000 0.248 80 G HA3 -0.260 3.680 3.960 -0.033 0.000 0.248 80 G C 0.163 175.064 174.900 0.002 0.000 0.979 80 G CA 0.525 45.627 45.100 0.004 0.000 0.650 80 G HN 0.947 nan 8.290 nan 0.000 0.529 81 T N -2.155 112.399 114.554 -0.001 0.000 2.838 81 T HA 0.812 5.143 4.350 -0.033 0.000 0.292 81 T C -0.607 174.160 174.700 0.112 0.000 1.113 81 T CA -0.172 61.931 62.100 0.005 0.000 1.008 81 T CB 2.731 71.526 68.868 -0.121 0.000 1.259 81 T HN 1.660 nan 8.240 nan 0.000 0.520 82 Y N -0.905 119.348 120.300 -0.080 0.000 2.644 82 Y HA 0.863 5.394 4.550 -0.032 0.000 0.338 82 Y C -0.885 174.954 175.900 -0.102 0.000 1.119 82 Y CA -1.948 56.109 58.100 -0.072 0.000 1.060 82 Y CB 1.001 39.433 38.460 -0.046 0.000 1.294 82 Y HN 0.984 nan 8.280 nan 0.000 0.472 83 A N 2.781 125.493 122.820 -0.180 0.000 2.260 83 A HA 0.627 4.927 4.320 -0.033 0.000 0.308 83 A C -0.429 176.998 177.584 -0.262 0.000 1.254 83 A CA -0.832 51.016 52.037 -0.315 0.000 0.874 83 A CB 0.269 19.140 19.000 -0.216 0.000 1.153 83 A HN 0.790 nan 8.150 nan 0.000 0.527 84 R N 3.429 123.681 120.500 -0.412 0.000 2.229 84 R HA 0.476 4.797 4.340 -0.033 0.000 0.328 84 R C -0.916 175.345 176.300 -0.065 0.000 1.009 84 R CA -0.497 55.504 56.100 -0.165 0.000 0.864 84 R CB 0.374 30.552 30.300 -0.203 0.000 1.085 84 R HN 0.717 nan 8.270 nan 0.000 0.453 85 I N 4.549 125.121 120.570 0.002 0.000 2.421 85 I HA 0.178 4.328 4.170 -0.033 0.000 0.291 85 I C 0.337 176.462 176.117 0.013 0.000 1.089 85 I CA 0.055 61.360 61.300 0.008 0.000 1.354 85 I CB 1.005 39.012 38.000 0.011 0.000 1.413 85 I HN 0.624 nan 8.210 nan 0.000 0.513 86 A N 9.481 132.308 122.820 0.012 0.000 2.356 86 A HA 0.858 5.158 4.320 -0.033 0.000 0.323 86 A C -2.593 175.004 177.584 0.023 0.000 1.119 86 A CA -1.744 50.303 52.037 0.018 0.000 0.790 86 A CB 1.209 20.214 19.000 0.008 0.000 1.273 86 A HN 0.430 nan 8.150 nan 0.000 0.452 87 P HA 0.270 nan 4.420 nan 0.000 0.275 87 P C -0.843 176.476 177.300 0.032 0.000 1.228 87 P CA -0.191 62.926 63.100 0.028 0.000 0.786 87 P CB 0.660 32.382 31.700 0.037 0.000 0.927 88 R N 0.860 121.381 120.500 0.034 0.000 2.441 88 R HA 0.179 4.500 4.340 -0.033 0.000 0.284 88 R C 1.692 178.021 176.300 0.047 0.000 1.070 88 R CA -0.202 55.923 56.100 0.041 0.000 1.047 88 R CB 0.277 30.607 30.300 0.049 0.000 1.016 88 R HN 0.540 nan 8.270 nan 0.000 0.477 89 S N 1.532 117.263 115.700 0.051 0.000 2.414 89 S HA -0.073 4.377 4.470 -0.033 0.000 0.227 89 S C 1.954 176.614 174.600 0.099 0.000 1.022 89 S CA 0.710 58.951 58.200 0.068 0.000 0.958 89 S CB -0.152 63.076 63.200 0.047 0.000 0.797 89 S HN 0.769 nan 8.310 nan 0.000 0.493 90 G N 2.385 111.237 108.800 0.086 0.000 2.421 90 G HA2 -0.060 3.880 3.960 -0.033 0.000 0.216 90 G HA3 -0.060 3.880 3.960 -0.033 0.000 0.216 90 G C 1.475 176.430 174.900 0.092 0.000 1.171 90 G CA 0.989 46.151 45.100 0.103 0.000 0.775 90 G HN 0.503 nan 8.290 nan 0.000 0.543 91 L N 0.640 121.908 121.223 0.074 0.000 2.083 91 L HA -0.072 4.249 4.340 -0.033 0.000 0.209 91 L C 3.416 180.259 176.870 -0.046 0.000 1.083 91 L CA 0.957 55.813 54.840 0.026 0.000 0.752 91 L CB -0.514 41.513 42.059 -0.054 0.000 0.899 91 L HN 0.327 nan 8.230 nan 0.000 0.433 92 A N -0.220 122.607 122.820 0.013 0.000 1.858 92 A HA -0.268 4.032 4.320 -0.033 0.000 0.216 92 A C 2.182 179.790 177.584 0.040 0.000 1.190 92 A CA 1.577 53.635 52.037 0.036 0.000 0.617 92 A CB -0.989 18.071 19.000 0.099 0.000 0.827 92 A HN 0.663 nan 8.150 nan 0.000 0.443 93 W N 0.666 121.934 121.300 -0.055 0.000 2.407 93 W HA -0.106 4.533 4.660 -0.035 0.000 0.305 93 W C 1.837 178.282 176.519 -0.122 0.000 1.196 93 W CA 1.793 59.099 57.345 -0.065 0.000 1.311 93 W CB -0.147 29.282 29.460 -0.052 0.000 1.135 93 W HN 0.306 nan 8.180 nan 0.000 0.514 94 K N -1.077 119.149 120.400 -0.290 0.000 2.155 94 K HA -0.146 4.154 4.320 -0.033 0.000 0.203 94 K C 1.364 177.499 176.600 -0.774 0.000 1.052 94 K CA 1.296 57.252 56.287 -0.551 0.000 0.948 94 K CB -0.233 31.949 32.500 -0.530 0.000 0.728 94 K HN 0.184 nan 8.250 nan 0.000 0.448 95 H N -1.442 117.463 119.070 -0.274 0.000 3.058 95 H HA 0.261 4.797 4.556 -0.033 0.000 0.266 95 H C -0.153 175.006 175.328 -0.282 0.000 1.135 95 H CA 0.051 55.916 56.048 -0.305 0.000 1.174 95 H CB 1.039 30.460 29.762 -0.569 0.000 1.581 95 H HN -0.026 nan 8.280 nan 0.000 0.553 96 S N 1.053 116.644 115.700 -0.183 0.000 3.587 96 S HA -0.146 4.305 4.470 -0.033 0.000 0.337 96 S C 0.402 174.943 174.600 -0.099 0.000 1.119 96 S CA 0.229 58.366 58.200 -0.105 0.000 0.976 96 S CB -1.460 61.702 63.200 -0.062 0.000 0.922 96 S HN 0.301 nan 8.310 nan 0.000 0.503 97 I N 1.968 122.444 120.570 -0.158 0.000 2.395 97 I HA 0.457 4.608 4.170 -0.033 0.000 0.289 97 I C 0.485 176.545 176.117 -0.096 0.000 1.023 97 I CA 0.086 61.265 61.300 -0.202 0.000 1.350 97 I CB 1.277 39.045 38.000 -0.386 0.000 1.409 97 I HN 0.174 nan 8.210 nan 0.000 0.507 98 D N 4.702 125.046 120.400 -0.093 0.000 2.490 98 D HA 0.445 5.065 4.640 -0.033 0.000 0.232 98 D C -1.077 175.207 176.300 -0.028 0.000 1.053 98 D CA -0.329 53.682 54.000 0.019 0.000 0.914 98 D CB 2.443 43.357 40.800 0.191 0.000 1.431 98 D HN 0.090 nan 8.370 nan 0.000 0.483 99 V N 2.119 122.028 119.914 -0.009 0.000 2.383 99 V HA 0.654 4.754 4.120 -0.033 0.000 0.275 99 V C 1.134 177.180 176.094 -0.080 0.000 1.036 99 V CA -0.362 61.891 62.300 -0.079 0.000 0.889 99 V CB 0.995 32.798 31.823 -0.033 0.000 0.985 99 V HN 0.613 nan 8.190 nan 0.000 0.459 100 G N 2.904 111.515 108.800 -0.314 0.000 2.547 100 G HA2 0.620 4.560 3.960 -0.033 0.000 0.291 100 G HA3 0.620 4.560 3.960 -0.033 0.000 0.291 100 G C 0.522 175.351 174.900 -0.118 0.000 1.211 100 G CA 0.349 45.311 45.100 -0.230 0.000 0.950 100 G HN 1.455 nan 8.290 nan 0.000 0.504 101 A N -0.600 122.210 122.820 -0.016 0.000 5.308 101 A HA 0.233 4.533 4.320 -0.033 0.000 0.321 101 A C 2.370 179.950 177.584 -0.006 0.000 1.849 101 A CA 3.247 55.274 52.037 -0.017 0.000 0.713 101 A CB -1.416 17.552 19.000 -0.055 0.000 1.360 101 A HN 2.929 nan 8.150 nan 0.000 0.384 102 G N -3.988 104.802 108.800 -0.018 0.000 2.175 102 G HA2 0.084 4.025 3.960 -0.033 0.000 0.244 102 G HA3 0.084 4.025 3.960 -0.033 0.000 0.244 102 G C 0.427 175.371 174.900 0.075 0.000 0.982 102 G CA 0.765 45.875 45.100 0.016 0.000 0.641 102 G HN 1.996 nan 8.290 nan 0.000 0.527 103 V N 3.213 123.163 119.914 0.060 0.000 2.356 103 V HA 0.403 4.504 4.120 -0.033 0.000 0.258 103 V C 0.443 176.569 176.094 0.053 0.000 1.065 103 V CA -0.484 61.882 62.300 0.111 0.000 0.935 103 V CB 0.957 32.742 31.823 -0.063 0.000 1.061 103 V HN 0.268 nan 8.190 nan 0.000 0.484 104 I N 4.168 124.828 120.570 0.150 0.000 2.307 104 I HA 0.358 4.508 4.170 -0.033 0.000 0.289 104 I C 0.386 176.595 176.117 0.154 0.000 1.021 104 I CA -0.568 60.778 61.300 0.076 0.000 1.224 104 I CB 1.067 39.128 38.000 0.102 0.000 1.376 104 I HN 0.473 nan 8.210 nan 0.000 0.470 105 D N 4.602 125.065 120.400 0.105 0.000 2.382 105 D HA 0.118 4.738 4.640 -0.033 0.000 0.240 105 D C 1.146 177.546 176.300 0.167 0.000 1.146 105 D CA -0.017 54.059 54.000 0.128 0.000 0.897 105 D CB 1.390 42.247 40.800 0.095 0.000 1.197 105 D HN 0.613 nan 8.370 nan 0.000 0.432 106 A N 1.855 124.755 122.820 0.132 0.000 2.070 106 A HA -0.190 4.110 4.320 -0.033 0.000 0.220 106 A C 1.166 178.833 177.584 0.138 0.000 1.159 106 A CA 1.497 53.601 52.037 0.113 0.000 0.656 106 A CB -0.156 18.888 19.000 0.074 0.000 0.800 106 A HN 0.584 nan 8.150 nan 0.000 0.453 107 D N -3.011 117.472 120.400 0.139 0.000 2.395 107 D HA 0.062 4.683 4.640 -0.033 0.000 0.213 107 D C 0.137 176.524 176.300 0.144 0.000 1.110 107 D CA -0.537 53.537 54.000 0.124 0.000 0.835 107 D CB -0.730 40.127 40.800 0.095 0.000 0.965 107 D HN 0.369 nan 8.370 nan 0.000 0.505 108 Y N 1.997 122.330 120.300 0.054 0.000 2.436 108 Y HA 0.293 4.822 4.550 -0.034 0.000 0.336 108 Y C 0.765 176.696 175.900 0.052 0.000 1.049 108 Y CA -0.221 57.907 58.100 0.047 0.000 1.294 108 Y CB 0.729 39.216 38.460 0.046 0.000 1.179 108 Y HN -0.251 nan 8.280 nan 0.000 0.520 109 R N 4.014 124.165 120.500 -0.581 0.000 2.476 109 R HA 0.243 4.563 4.340 -0.033 0.000 0.276 109 R C 0.645 176.597 176.300 -0.582 0.000 0.941 109 R CA 0.366 56.212 56.100 -0.423 0.000 1.088 109 R CB 0.429 30.618 30.300 -0.185 0.000 1.216 109 R HN 0.858 nan 8.270 nan 0.000 0.533 110 G N 2.499 110.596 108.800 -1.171 0.000 2.621 110 G HA2 0.278 4.218 3.960 -0.033 0.000 0.271 110 G HA3 0.278 4.218 3.960 -0.033 0.000 0.271 110 G C -2.376 172.316 174.900 -0.346 0.000 1.236 110 G CA -0.868 43.834 45.100 -0.663 0.000 0.958 110 G HN -0.100 nan 8.290 nan 0.000 0.512 111 P HA 0.141 nan 4.420 nan 0.000 0.268 111 P C -0.302 177.134 177.300 0.226 0.000 1.205 111 P CA -0.180 62.967 63.100 0.078 0.000 0.771 111 P CB 1.090 32.833 31.700 0.070 0.000 0.858 112 V N 3.624 123.650 119.914 0.188 0.000 2.385 112 V HA 0.503 4.604 4.120 -0.033 0.000 0.269 112 V C 1.117 177.281 176.094 0.117 0.000 1.043 112 V CA 0.160 62.580 62.300 0.199 0.000 0.906 112 V CB 0.672 32.599 31.823 0.173 0.000 0.995 112 V HN 0.782 nan 8.190 nan 0.000 0.467 113 G N 3.444 112.297 108.800 0.089 0.000 2.453 113 G HA2 0.631 4.571 3.960 -0.033 0.000 0.323 113 G HA3 0.631 4.571 3.960 -0.033 0.000 0.323 113 G C -1.225 173.686 174.900 0.019 0.000 1.198 113 G CA -0.566 44.563 45.100 0.048 0.000 0.959 113 G HN 0.501 nan 8.290 nan 0.000 0.482 114 V N 1.977 121.895 119.914 0.007 0.000 2.370 114 V HA 0.349 4.449 4.120 -0.033 0.000 0.283 114 V C -0.055 176.001 176.094 -0.063 0.000 1.023 114 V CA -0.632 61.657 62.300 -0.019 0.000 0.857 114 V CB 1.177 33.003 31.823 0.004 0.000 0.985 114 V HN 0.753 nan 8.190 nan 0.000 0.443 115 I N 6.505 127.000 120.570 -0.125 0.000 2.325 115 I HA 0.525 4.676 4.170 -0.033 0.000 0.291 115 I C -0.758 175.153 176.117 -0.343 0.000 1.019 115 I CA 0.446 61.611 61.300 -0.225 0.000 1.302 115 I CB 0.562 38.401 38.000 -0.269 0.000 1.401 115 I HN 0.480 nan 8.210 nan 0.000 0.485 116 L N 7.433 128.489 121.223 -0.279 0.000 2.317 116 L HA 0.528 4.848 4.340 -0.033 0.000 0.281 116 L C -0.943 175.768 176.870 -0.264 0.000 1.024 116 L CA -0.589 54.110 54.840 -0.236 0.000 0.810 116 L CB 1.209 43.239 42.059 -0.049 0.000 1.240 116 L HN 0.475 nan 8.230 nan 0.000 0.427 117 F N 1.472 121.353 119.950 -0.115 0.000 2.421 117 F HA 0.336 4.845 4.527 -0.031 0.000 0.337 117 F C 0.526 176.100 175.800 -0.377 0.000 1.105 117 F CA -1.083 56.785 58.000 -0.220 0.000 1.049 117 F CB 1.168 40.012 39.000 -0.260 0.000 1.139 117 F HN 0.361 nan 8.300 nan 0.000 0.479 118 N N 2.306 120.964 118.700 -0.070 0.000 2.501 118 N HA 0.095 4.815 4.740 -0.033 0.000 0.245 118 N C -0.379 175.066 175.510 -0.109 0.000 0.974 118 N CA -0.220 52.767 53.050 -0.105 0.000 0.941 118 N CB 0.055 38.557 38.487 0.025 0.000 1.122 118 N HN 0.453 nan 8.380 nan 0.000 0.507 119 H N 0.839 119.926 119.070 0.029 0.000 2.640 119 H HA 0.223 4.760 4.556 -0.031 0.000 0.312 119 H C 0.132 175.445 175.328 -0.026 0.000 1.110 119 H CA -0.151 55.895 56.048 -0.003 0.000 1.098 119 H CB -0.300 29.458 29.762 -0.008 0.000 1.485 119 H HN 0.553 nan 8.280 nan 0.000 0.526 120 S N -1.080 114.654 115.700 0.057 0.000 2.732 120 S HA 0.267 4.717 4.470 -0.033 0.000 0.293 120 S C 0.116 174.731 174.600 0.025 0.000 1.159 120 S CA -0.916 57.296 58.200 0.019 0.000 0.847 120 S CB 2.268 65.461 63.200 -0.012 0.000 1.169 120 S HN 0.014 nan 8.310 nan 0.000 0.501 121 D N 0.830 121.238 120.400 0.014 0.000 2.358 121 D HA 0.416 5.036 4.640 -0.033 0.000 0.224 121 D C 0.125 176.441 176.300 0.026 0.000 1.123 121 D CA 0.296 54.307 54.000 0.019 0.000 0.833 121 D CB 0.636 41.442 40.800 0.010 0.000 0.946 121 D HN 0.684 nan 8.370 nan 0.000 0.505 122 A N 0.842 123.684 122.820 0.036 0.000 2.343 122 A HA 0.354 4.654 4.320 -0.033 0.000 0.316 122 A C -0.247 177.387 177.584 0.084 0.000 1.104 122 A CA -0.762 51.308 52.037 0.054 0.000 0.768 122 A CB 1.502 20.536 19.000 0.057 0.000 1.213 122 A HN -0.192 nan 8.150 nan 0.000 0.456 123 D N 0.759 121.204 120.400 0.075 0.000 2.423 123 D HA 0.273 4.893 4.640 -0.033 0.000 0.238 123 D C -0.842 175.543 176.300 0.141 0.000 1.142 123 D CA 1.021 55.073 54.000 0.085 0.000 0.884 123 D CB 0.615 41.440 40.800 0.042 0.000 1.199 123 D HN 0.349 nan 8.370 nan 0.000 0.438 124 F N 1.249 121.175 119.950 -0.041 0.000 2.449 124 F HA 0.302 4.811 4.527 -0.029 0.000 0.342 124 F C -0.210 175.527 175.800 -0.104 0.000 1.127 124 F CA -1.048 56.887 58.000 -0.108 0.000 0.975 124 F CB 1.434 40.344 39.000 -0.148 0.000 1.146 124 F HN 0.027 nan 8.300 nan 0.000 0.444 125 E N 4.330 124.130 120.200 -0.666 0.000 2.200 125 E HA 0.453 4.783 4.350 -0.033 0.000 0.283 125 E C -1.323 174.727 176.600 -0.916 0.000 1.015 125 E CA -0.426 55.627 56.400 -0.577 0.000 0.819 125 E CB 1.479 30.997 29.700 -0.302 0.000 1.081 125 E HN 0.540 nan 8.360 nan 0.000 0.397 126 V N 4.396 123.943 119.914 -0.612 0.000 2.435 126 V HA 0.549 4.649 4.120 -0.033 0.000 0.290 126 V C -1.030 174.944 176.094 -0.199 0.000 1.030 126 V CA -0.737 61.297 62.300 -0.445 0.000 0.881 126 V CB 1.415 33.053 31.823 -0.309 0.000 0.983 126 V HN 0.445 nan 8.190 nan 0.000 0.445 127 K N 5.191 125.510 120.400 -0.136 0.000 2.110 127 K HA 0.390 4.690 4.320 -0.033 0.000 0.263 127 K C -0.362 176.264 176.600 0.043 0.000 0.975 127 K CA -0.740 55.529 56.287 -0.030 0.000 0.895 127 K CB 1.388 33.867 32.500 -0.034 0.000 1.060 127 K HN 0.802 nan 8.250 nan 0.000 0.448 128 F N 1.389 121.310 119.950 -0.049 0.000 2.604 128 F HA 0.057 4.584 4.527 0.001 0.000 0.390 128 F C 1.327 177.115 175.800 -0.019 0.000 1.053 128 F CA 1.859 59.841 58.000 -0.029 0.000 1.256 128 F CB -0.184 38.802 39.000 -0.024 0.000 0.996 128 F HN 0.860 nan 8.300 nan 0.000 0.564 129 G N 3.499 112.000 108.800 -0.500 0.000 2.234 129 G HA2 -0.294 3.646 3.960 -0.033 0.000 0.260 129 G HA3 -0.294 3.646 3.960 -0.033 0.000 0.260 129 G C 0.087 174.867 174.900 -0.200 0.000 0.987 129 G CA 0.156 44.959 45.100 -0.496 0.000 0.625 129 G HN 0.765 nan 8.290 nan 0.000 0.532 130 D N 0.945 121.279 120.400 -0.110 0.000 2.443 130 D HA 0.341 4.961 4.640 -0.033 0.000 0.239 130 D C 1.123 177.424 176.300 0.000 0.000 1.136 130 D CA 0.207 54.184 54.000 -0.038 0.000 0.879 130 D CB 0.389 41.175 40.800 -0.025 0.000 1.195 130 D HN 0.403 nan 8.370 nan 0.000 0.443 131 R N 2.033 122.549 120.500 0.028 0.000 2.340 131 R HA 0.300 4.620 4.340 -0.033 0.000 0.300 131 R C 1.062 177.411 176.300 0.083 0.000 1.069 131 R CA -0.155 55.974 56.100 0.048 0.000 0.984 131 R CB 0.857 31.185 30.300 0.046 0.000 1.003 131 R HN 0.541 nan 8.270 nan 0.000 0.459 132 I N -1.940 118.679 120.570 0.082 0.000 4.526 132 I HA 0.483 4.633 4.170 -0.033 0.000 0.330 132 I C 0.196 176.356 176.117 0.071 0.000 1.323 132 I CA -0.205 61.157 61.300 0.104 0.000 1.218 132 I CB 0.850 38.912 38.000 0.103 0.000 1.233 132 I HN 0.496 nan 8.210 nan 0.000 0.430 133 A N 1.767 124.623 122.820 0.061 0.000 2.467 133 A HA 0.711 5.011 4.320 -0.033 0.000 0.301 133 A C -1.768 175.852 177.584 0.059 0.000 1.126 133 A CA -0.555 51.511 52.037 0.049 0.000 0.632 133 A CB 1.083 20.105 19.000 0.038 0.000 1.331 133 A HN 0.377 nan 8.150 nan 0.000 0.482 134 Q N -0.119 119.714 119.800 0.055 0.000 2.379 134 Q HA 0.750 5.070 4.340 -0.033 0.000 0.278 134 Q C -1.747 174.294 176.000 0.069 0.000 1.068 134 Q CA -0.683 55.165 55.803 0.074 0.000 0.816 134 Q CB 2.098 30.870 28.738 0.057 0.000 1.387 134 Q HN 0.928 nan 8.270 nan 0.000 0.413 135 L N 3.404 124.694 121.223 0.112 0.000 2.295 135 L HA 0.626 4.947 4.340 -0.033 0.000 0.285 135 L C -1.436 175.471 176.870 0.062 0.000 1.035 135 L CA -0.791 54.081 54.840 0.053 0.000 0.806 135 L CB 0.907 42.992 42.059 0.042 0.000 1.214 135 L HN 0.700 nan 8.230 nan 0.000 0.426 136 I N 6.114 126.645 120.570 -0.065 0.000 2.436 136 I HA 0.329 4.479 4.170 -0.033 0.000 0.289 136 I C -0.480 175.486 176.117 -0.251 0.000 1.010 136 I CA -0.521 60.722 61.300 -0.095 0.000 1.098 136 I CB 2.015 39.955 38.000 -0.100 0.000 1.266 136 I HN 0.504 nan 8.210 nan 0.000 0.434 137 I N 6.158 126.597 120.570 -0.220 0.000 2.269 137 I HA 0.195 4.345 4.170 -0.033 0.000 0.293 137 I C 0.196 176.152 176.117 -0.268 0.000 1.106 137 I CA -0.208 60.902 61.300 -0.317 0.000 1.248 137 I CB 0.064 37.877 38.000 -0.312 0.000 1.444 137 I HN 0.530 nan 8.210 nan 0.000 0.497 138 E N 6.554 126.515 120.200 -0.398 0.000 2.249 138 E HA 0.324 4.654 4.350 -0.033 0.000 0.280 138 E C -0.555 175.974 176.600 -0.119 0.000 1.016 138 E CA -0.812 55.428 56.400 -0.267 0.000 0.830 138 E CB 1.782 31.266 29.700 -0.360 0.000 1.081 138 E HN 0.416 nan 8.360 nan 0.000 0.395 139 K N 3.029 123.402 120.400 -0.044 0.000 2.249 139 K HA 0.393 4.693 4.320 -0.033 0.000 0.280 139 K C 0.196 176.829 176.600 0.055 0.000 1.033 139 K CA -0.076 56.210 56.287 -0.001 0.000 0.946 139 K CB 0.563 33.055 32.500 -0.012 0.000 1.005 139 K HN 0.459 nan 8.250 nan 0.000 0.469 140 I N -1.438 119.171 120.570 0.065 0.000 3.095 140 I HA 0.564 4.714 4.170 -0.033 0.000 0.310 140 I C -0.561 175.578 176.117 0.036 0.000 1.196 140 I CA -1.398 59.946 61.300 0.072 0.000 0.985 140 I CB 1.871 39.935 38.000 0.107 0.000 1.250 140 I HN 0.305 nan 8.210 nan 0.000 0.446 141 V N -0.128 119.800 119.914 0.023 0.000 2.769 141 V HA 0.817 4.917 4.120 -0.033 0.000 0.312 141 V C 0.107 176.203 176.094 0.005 0.000 1.058 141 V CA -0.025 62.283 62.300 0.012 0.000 0.952 141 V CB 1.420 33.248 31.823 0.008 0.000 1.019 141 V HN 0.964 nan 8.190 nan 0.000 0.445 142 T N 0.536 115.093 114.554 0.004 0.000 3.585 142 T HA 0.482 4.812 4.350 -0.033 0.000 0.252 142 T C -1.680 173.020 174.700 -0.000 0.000 1.382 142 T CA -0.690 61.409 62.100 -0.002 0.000 1.584 142 T CB -0.212 68.656 68.868 0.000 0.000 0.892 142 T HN 0.895 nan 8.240 nan 0.000 0.671 143 P HA 0.305 nan 4.420 nan 0.000 0.272 143 P C -0.641 176.659 177.300 -0.001 0.000 1.240 143 P CA -0.317 62.783 63.100 0.001 0.000 0.791 143 P CB 0.784 32.484 31.700 0.000 0.000 0.978 144 D N 0.454 120.854 120.400 0.001 0.000 2.417 144 D HA 0.108 4.729 4.640 -0.033 0.000 0.250 144 D C 0.344 176.643 176.300 -0.002 0.000 1.166 144 D CA 0.014 54.014 54.000 -0.000 0.000 0.881 144 D CB 0.880 41.681 40.800 0.002 0.000 1.164 144 D HN 0.121 nan 8.370 nan 0.000 0.467 145 V N 1.096 121.008 119.914 -0.003 0.000 2.715 145 V HA 0.263 4.363 4.120 -0.033 0.000 0.299 145 V C 0.493 176.585 176.094 -0.003 0.000 1.054 145 V CA -0.592 61.706 62.300 -0.004 0.000 1.077 145 V CB 1.329 33.148 31.823 -0.006 0.000 0.972 145 V HN 0.281 nan 8.190 nan 0.000 0.484 146 V N 3.350 123.263 119.914 -0.003 0.000 2.638 146 V HA 0.491 4.592 4.120 -0.033 0.000 0.306 146 V C -0.207 175.886 176.094 -0.002 0.000 1.052 146 V CA -0.538 61.761 62.300 -0.002 0.000 0.885 146 V CB 1.727 33.549 31.823 -0.001 0.000 0.999 146 V HN 1.149 nan 8.190 nan 0.000 0.424 147 E N 4.663 124.862 120.200 -0.002 0.000 2.289 147 E HA 0.556 4.886 4.350 -0.033 0.000 0.278 147 E C -0.721 175.879 176.600 -0.001 0.000 1.032 147 E CA -0.396 56.003 56.400 -0.002 0.000 0.854 147 E CB 1.670 31.369 29.700 -0.002 0.000 1.046 147 E HN 0.808 nan 8.360 nan 0.000 0.409 148 V N 1.451 121.364 119.914 -0.002 0.000 2.960 148 V HA 0.330 4.431 4.120 -0.033 0.000 0.315 148 V C 0.316 176.409 176.094 -0.001 0.000 1.087 148 V CA -0.703 61.596 62.300 -0.001 0.000 0.982 148 V CB 1.909 33.731 31.823 -0.001 0.000 1.039 148 V HN 0.709 nan 8.190 nan 0.000 0.437 149 D N 0.778 121.178 120.400 -0.001 0.000 2.149 149 D HA 0.083 4.703 4.640 -0.033 0.000 0.201 149 D C 0.046 176.345 176.300 -0.001 0.000 0.972 149 D CA 1.858 55.857 54.000 -0.001 0.000 0.835 149 D CB 0.380 41.180 40.800 -0.001 0.000 0.966 149 D HN 0.879 nan 8.370 nan 0.000 0.476 150 D N -0.849 119.551 120.400 -0.001 0.000 2.934 150 D HA 0.357 4.977 4.640 -0.033 0.000 0.230 150 D C -1.192 175.108 176.300 -0.001 0.000 1.204 150 D CA -0.485 53.514 54.000 -0.001 0.000 0.873 150 D CB 1.900 42.699 40.800 -0.001 0.000 1.645 150 D HN -0.219 nan 8.370 nan 0.000 0.502 151 L N 2.826 124.048 121.223 -0.001 0.000 2.344 151 L HA 0.599 4.919 4.340 -0.033 0.000 0.272 151 L C -0.026 176.844 176.870 -0.001 0.000 1.035 151 L CA -0.471 54.368 54.840 -0.001 0.000 0.807 151 L CB 1.370 43.428 42.059 -0.002 0.000 1.237 151 L HN 0.597 nan 8.230 nan 0.000 0.442 152 D N 0.452 120.851 120.400 -0.001 0.000 3.561 152 D HA 0.525 5.145 4.640 -0.033 0.000 0.302 152 D C -0.791 175.509 176.300 -0.001 0.000 1.417 152 D CA -0.466 53.533 54.000 -0.001 0.000 0.994 152 D CB 1.223 42.023 40.800 -0.000 0.000 1.358 152 D HN 0.545 nan 8.370 nan 0.000 0.626 153 E N 0.000 120.200 120.200 -0.000 0.000 2.725 153 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 153 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 153 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 153 E HN 0.000 nan 8.360 nan 0.000 0.440