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 1d7a_1_L DATA FIRST_RESID 7 DATA SEQUENCE GARVAIVXGS KSDWATXQFA AEIFEILNVP HHVEVVSAHR TPDKLFSFAE DATA SEQUENCE SAEENGYQVI IAGAGGAAHL PGXIAAKTLV PVLGVPVQSA ALSGVDSLYS DATA SEQUENCE IVQXPRGIPV GTLAIGKAGA ANAALLAAQI LATHDKELHQ RLNDWRKAQT DATA SEQUENCE DEVLENPDPR G 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.901 174.900 0.002 0.000 0.946 7 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 8 A N 2.444 125.282 122.820 0.030 0.000 2.515 8 A HA 0.448 4.768 4.320 0.000 0.000 0.263 8 A C 1.272 178.946 177.584 0.149 0.000 1.096 8 A CA 0.181 52.278 52.037 0.099 0.000 0.769 8 A CB 0.114 19.231 19.000 0.195 0.000 1.040 8 A HN 0.744 nan 8.150 nan 0.000 0.505 9 R N 1.706 122.267 120.500 0.101 0.000 2.334 9 R HA 0.222 4.563 4.340 0.000 0.000 0.212 9 R C -0.013 176.386 176.300 0.165 0.000 0.897 9 R CA 0.310 56.482 56.100 0.120 0.000 1.056 9 R CB 0.612 30.933 30.300 0.034 0.000 1.046 9 R HN 0.514 nan 8.270 nan 0.000 0.513 10 V N 0.160 120.134 119.914 0.101 0.000 2.760 10 V HA 0.760 4.880 4.120 0.000 0.000 0.309 10 V C -1.613 174.453 176.094 -0.047 0.000 1.077 10 V CA -0.814 61.494 62.300 0.013 0.000 0.910 10 V CB 1.853 33.609 31.823 -0.112 0.000 1.008 10 V HN 0.089 nan 8.190 nan 0.000 0.424 11 A N 7.079 129.786 122.820 -0.188 0.000 2.331 11 A HA 0.866 5.186 4.320 0.000 0.000 0.320 11 A C -0.778 176.822 177.584 0.028 0.000 1.138 11 A CA -0.641 51.269 52.037 -0.211 0.000 0.790 11 A CB 0.995 19.634 19.000 -0.602 0.000 1.206 11 A HN 0.846 nan 8.150 nan 0.000 0.470 12 I N 3.793 124.416 120.570 0.089 0.000 2.328 12 I HA 0.431 4.601 4.170 0.000 0.000 0.287 12 I C 0.017 176.141 176.117 0.012 0.000 1.012 12 I CA -0.627 60.736 61.300 0.106 0.000 1.195 12 I CB 1.317 39.440 38.000 0.203 0.000 1.350 12 I HN 0.567 nan 8.210 nan 0.000 0.464 16 S N -0.370 115.339 115.700 0.014 0.000 2.618 16 S HA 0.417 4.887 4.470 0.000 0.000 0.277 16 S C 0.584 175.205 174.600 0.034 0.000 1.138 16 S CA -0.344 57.867 58.200 0.019 0.000 0.844 16 S CB 2.024 65.240 63.200 0.028 0.000 1.127 16 S HN 0.447 nan 8.310 nan 0.000 0.474 17 K N 0.035 120.450 120.400 0.024 0.000 2.432 17 K HA -0.001 4.319 4.320 0.000 0.000 0.196 17 K C 1.518 178.180 176.600 0.104 0.000 1.038 17 K CA 1.316 57.625 56.287 0.037 0.000 0.986 17 K CB -0.277 32.216 32.500 -0.011 0.000 0.782 17 K HN 0.477 nan 8.250 nan 0.000 0.485 18 S N 0.875 116.623 115.700 0.079 0.000 2.515 18 S HA -0.068 4.402 4.470 0.000 0.000 0.231 18 S C 1.045 175.706 174.600 0.101 0.000 0.987 18 S CA 0.694 58.945 58.200 0.084 0.000 0.936 18 S CB -0.066 63.164 63.200 0.050 0.000 0.766 18 S HN 0.219 nan 8.310 nan 0.000 0.528 19 D N 0.365 120.833 120.400 0.114 0.000 2.355 19 D HA 0.019 4.659 4.640 0.000 0.000 0.218 19 D C 1.157 177.553 176.300 0.161 0.000 1.004 19 D CA 0.124 54.188 54.000 0.107 0.000 0.880 19 D CB -0.349 40.502 40.800 0.086 0.000 0.911 19 D HN 0.603 nan 8.370 nan 0.000 0.528 20 W N 1.773 123.072 121.300 -0.002 0.000 2.392 20 W HA -0.153 4.507 4.660 0.000 0.000 0.279 20 W C 1.775 178.300 176.519 0.010 0.000 1.225 20 W CA 1.121 58.462 57.345 -0.007 0.000 1.233 20 W CB 0.237 29.683 29.460 -0.023 0.000 1.122 20 W HN -0.033 nan 8.180 nan 0.000 0.561 21 A N 0.551 123.368 122.820 -0.004 0.000 1.978 21 A HA -0.117 4.203 4.320 0.000 0.000 0.220 21 A C 1.302 178.880 177.584 -0.009 0.000 1.170 21 A CA 1.827 53.833 52.037 -0.051 0.000 0.636 21 A CB -0.928 18.093 19.000 0.034 0.000 0.810 21 A HN 0.178 nan 8.150 nan 0.000 0.448 25 F N 1.799 121.482 119.950 -0.446 0.000 2.558 25 F HA 0.333 4.860 4.527 0.000 0.000 0.298 25 F C 2.337 177.946 175.800 -0.319 0.000 1.119 25 F CA 1.090 58.907 58.000 -0.304 0.000 1.451 25 F CB 0.300 39.161 39.000 -0.232 0.000 1.091 25 F HN 0.383 nan 8.300 nan 0.000 0.563 26 A N 0.023 122.715 122.820 -0.212 0.000 1.874 26 A HA 0.092 4.412 4.320 0.000 0.000 0.214 26 A C 2.388 179.662 177.584 -0.518 0.000 1.189 26 A CA 1.207 53.027 52.037 -0.362 0.000 0.615 26 A CB -1.172 17.677 19.000 -0.252 0.000 0.830 26 A HN 0.231 nan 8.150 nan 0.000 0.443 27 A N -0.032 122.607 122.820 -0.301 0.000 1.978 27 A HA -0.208 4.112 4.320 0.000 0.000 0.220 27 A C 1.999 179.476 177.584 -0.177 0.000 1.170 27 A CA 1.899 53.827 52.037 -0.181 0.000 0.636 27 A CB -0.557 18.550 19.000 0.178 0.000 0.810 27 A HN 0.706 nan 8.150 nan 0.000 0.448 28 E N -0.258 119.810 120.200 -0.221 0.000 2.077 28 E HA -0.178 4.172 4.350 0.000 0.000 0.193 28 E C 1.762 178.269 176.600 -0.156 0.000 0.989 28 E CA 1.276 57.581 56.400 -0.159 0.000 0.800 28 E CB -0.146 29.432 29.700 -0.203 0.000 0.746 28 E HN 0.490 nan 8.360 nan 0.000 0.452 29 I N 0.617 121.014 120.570 -0.289 0.000 2.226 29 I HA -0.243 3.927 4.170 0.000 0.000 0.245 29 I C 2.182 178.160 176.117 -0.233 0.000 1.100 29 I CA 1.364 62.445 61.300 -0.365 0.000 1.374 29 I CB -1.148 36.520 38.000 -0.553 0.000 1.057 29 I HN 0.239 nan 8.210 nan 0.000 0.413 30 F N 1.215 121.024 119.950 -0.235 0.000 2.234 30 F HA -0.186 4.342 4.527 0.000 0.000 0.299 30 F C 2.489 178.252 175.800 -0.062 0.000 1.087 30 F CA 0.553 58.427 58.000 -0.209 0.000 1.340 30 F CB -0.106 38.610 39.000 -0.474 0.000 1.031 30 F HN 0.172 nan 8.300 nan 0.000 0.500 31 E N 0.750 121.039 120.200 0.150 0.000 2.072 31 E HA -0.159 4.192 4.350 0.000 0.000 0.190 31 E C 2.186 178.839 176.600 0.089 0.000 0.982 31 E CA 1.057 57.546 56.400 0.148 0.000 0.803 31 E CB -0.089 29.687 29.700 0.126 0.000 0.755 31 E HN 0.418 nan 8.360 nan 0.000 0.453 32 I N 0.972 121.567 120.570 0.042 0.000 2.179 32 I HA -0.270 3.900 4.170 0.000 0.000 0.242 32 I C 2.090 178.228 176.117 0.035 0.000 1.088 32 I CA 1.167 62.492 61.300 0.041 0.000 1.357 32 I CB -0.180 37.827 38.000 0.012 0.000 1.051 32 I HN 0.113 nan 8.210 nan 0.000 0.409 33 L N 0.481 121.700 121.223 -0.007 0.000 2.599 33 L HA 0.006 4.346 4.340 0.000 0.000 0.230 33 L C 0.436 177.341 176.870 0.058 0.000 1.141 33 L CA 0.048 54.894 54.840 0.009 0.000 0.877 33 L CB -0.671 41.371 42.059 -0.028 0.000 1.009 33 L HN 0.425 nan 8.230 nan 0.000 0.447 34 N N 0.748 119.497 118.700 0.082 0.000 2.681 34 N HA -0.179 4.561 4.740 0.000 0.000 0.259 34 N C -1.187 174.366 175.510 0.071 0.000 1.066 34 N CA 0.253 53.354 53.050 0.084 0.000 0.717 34 N CB -1.013 37.513 38.487 0.065 0.000 0.885 34 N HN 0.008 nan 8.380 nan 0.000 0.547 35 V N 2.386 122.352 119.914 0.085 0.000 2.409 35 V HA 0.495 4.615 4.120 0.000 0.000 0.291 35 V C -1.897 174.218 176.094 0.035 0.000 1.020 35 V CA -1.446 60.842 62.300 -0.020 0.000 0.848 35 V CB 1.939 33.647 31.823 -0.191 0.000 0.990 35 V HN 0.229 nan 8.190 nan 0.000 0.430 36 P HA 0.263 nan 4.420 nan 0.000 0.271 36 P C -0.883 176.444 177.300 0.046 0.000 1.216 36 P CA 0.309 63.429 63.100 0.034 0.000 0.771 36 P CB 0.301 32.003 31.700 0.003 0.000 0.864 37 H N 0.148 119.202 119.070 -0.027 0.000 3.037 37 H HA 0.457 5.013 4.556 0.000 0.000 0.355 37 H C -1.590 173.822 175.328 0.139 0.000 1.263 37 H CA -0.817 55.235 56.048 0.006 0.000 1.129 37 H CB 1.072 30.804 29.762 -0.051 0.000 1.861 37 H HN 0.455 nan 8.280 nan 0.000 0.546 38 H N 0.823 119.954 119.070 0.101 0.000 2.469 38 H HA 0.602 5.158 4.556 0.000 0.000 0.342 38 H C -1.363 174.020 175.328 0.093 0.000 1.115 38 H CA -0.514 55.576 56.048 0.071 0.000 1.204 38 H CB 1.399 31.260 29.762 0.164 0.000 1.492 38 H HN 0.458 nan 8.280 nan 0.000 0.499 39 V N 4.955 124.601 119.914 -0.447 0.000 2.540 39 V HA 0.413 4.533 4.120 0.000 0.000 0.302 39 V C -0.382 175.368 176.094 -0.573 0.000 1.035 39 V CA -0.689 61.414 62.300 -0.328 0.000 0.873 39 V CB 1.459 33.193 31.823 -0.149 0.000 0.992 39 V HN 0.929 nan 8.190 nan 0.000 0.428 40 E N 2.774 122.750 120.200 -0.374 0.000 2.375 40 E HA 0.560 4.911 4.350 0.000 0.000 0.280 40 E C -2.085 174.391 176.600 -0.208 0.000 0.972 40 E CA -0.606 55.614 56.400 -0.300 0.000 0.782 40 E CB 2.521 32.078 29.700 -0.238 0.000 1.229 40 E HN 0.374 nan 8.360 nan 0.000 0.439 41 V N 3.459 123.275 119.914 -0.163 0.000 2.348 41 V HA 0.369 4.489 4.120 0.000 0.000 0.270 41 V C -0.592 175.430 176.094 -0.120 0.000 1.037 41 V CA -0.453 61.775 62.300 -0.120 0.000 0.872 41 V CB 1.088 32.856 31.823 -0.091 0.000 1.002 41 V HN 0.451 nan 8.190 nan 0.000 0.464 42 V N 4.195 124.025 119.914 -0.140 0.000 2.443 42 V HA 0.422 4.542 4.120 0.000 0.000 0.293 42 V C 0.081 176.123 176.094 -0.086 0.000 1.021 42 V CA -0.347 61.875 62.300 -0.131 0.000 0.848 42 V CB 1.913 33.591 31.823 -0.242 0.000 0.998 42 V HN 0.789 nan 8.190 nan 0.000 0.424 43 S N 3.398 119.064 115.700 -0.056 0.000 2.457 43 S HA 0.612 5.082 4.470 0.000 0.000 0.289 43 S C 1.211 175.760 174.600 -0.085 0.000 1.163 43 S CA 0.152 58.319 58.200 -0.056 0.000 1.078 43 S CB 1.655 64.842 63.200 -0.023 0.000 0.987 43 S HN 0.976 nan 8.310 nan 0.000 0.482 44 A N 4.001 126.714 122.820 -0.179 0.000 1.969 44 A HA 0.001 4.321 4.320 0.000 0.000 0.218 44 A C 1.416 178.817 177.584 -0.306 0.000 1.169 44 A CA 1.522 53.402 52.037 -0.260 0.000 0.635 44 A CB -0.723 18.053 19.000 -0.372 0.000 0.810 44 A HN 1.006 nan 8.150 nan 0.000 0.445 45 H N -1.917 117.164 119.070 0.017 0.000 2.476 45 H HA 0.209 4.765 4.556 0.000 0.000 0.292 45 H C 2.191 177.516 175.328 -0.005 0.000 1.019 45 H CA 0.595 56.646 56.048 0.005 0.000 1.330 45 H CB 0.227 29.982 29.762 -0.012 0.000 1.451 45 H HN 0.325 nan 8.280 nan 0.000 0.535 46 R N 0.457 121.006 120.500 0.081 0.000 2.173 46 R HA 0.053 4.393 4.340 0.000 0.000 0.208 46 R C 0.322 176.631 176.300 0.015 0.000 1.035 46 R CA 1.440 57.566 56.100 0.043 0.000 1.004 46 R CB 0.550 30.870 30.300 0.033 0.000 0.917 46 R HN 0.234 nan 8.270 nan 0.000 0.462 47 T N -2.035 112.519 114.554 0.000 0.000 3.658 47 T HA 0.243 4.593 4.350 0.000 0.000 0.245 47 T C -2.132 172.561 174.700 -0.012 0.000 1.292 47 T CA -1.498 60.599 62.100 -0.005 0.000 1.598 47 T CB 1.270 70.137 68.868 -0.001 0.000 0.861 47 T HN -0.131 nan 8.240 nan 0.000 0.663 48 P HA -0.084 nan 4.420 nan 0.000 0.217 48 P C 0.852 178.084 177.300 -0.113 0.000 1.150 48 P CA 1.085 64.136 63.100 -0.082 0.000 0.832 48 P CB 0.290 31.919 31.700 -0.118 0.000 0.787 49 D N 0.070 120.418 120.400 -0.087 0.000 2.178 49 D HA -0.124 4.516 4.640 0.000 0.000 0.202 49 D C 2.018 178.365 176.300 0.077 0.000 0.974 49 D CA 0.953 54.925 54.000 -0.047 0.000 0.841 49 D CB -0.121 40.660 40.800 -0.031 0.000 0.953 49 D HN 0.310 nan 8.370 nan 0.000 0.478 50 K N 0.885 121.331 120.400 0.077 0.000 2.155 50 K HA -0.048 4.272 4.320 0.000 0.000 0.203 50 K C 2.287 179.008 176.600 0.202 0.000 1.052 50 K CA 0.180 56.540 56.287 0.123 0.000 0.948 50 K CB 0.003 32.549 32.500 0.076 0.000 0.728 50 K HN 0.064 nan 8.250 nan 0.000 0.448 51 L N 0.401 121.738 121.223 0.190 0.000 2.017 51 L HA -0.181 4.159 4.340 0.000 0.000 0.208 51 L C 2.016 179.141 176.870 0.425 0.000 1.073 51 L CA 1.333 56.336 54.840 0.272 0.000 0.745 51 L CB -0.286 41.907 42.059 0.225 0.000 0.894 51 L HN 0.102 nan 8.230 nan 0.000 0.432 52 F N 0.419 120.433 119.950 0.106 0.000 2.075 52 F HA -0.244 4.283 4.527 0.000 0.000 0.297 52 F C 3.089 178.944 175.800 0.090 0.000 1.113 52 F CA 1.418 59.470 58.000 0.086 0.000 1.218 52 F CB -1.293 37.741 39.000 0.057 0.000 0.984 52 F HN 0.330 nan 8.300 nan 0.000 0.472 53 S N -0.134 115.742 115.700 0.294 0.000 2.383 53 S HA -0.282 4.188 4.470 0.000 0.000 0.229 53 S C 2.068 176.765 174.600 0.161 0.000 1.030 53 S CA 1.210 59.518 58.200 0.181 0.000 1.002 53 S CB -1.585 61.710 63.200 0.158 0.000 0.829 53 S HN 0.332 nan 8.310 nan 0.000 0.467 54 F N 3.052 123.065 119.950 0.105 0.000 2.075 54 F HA 0.114 4.641 4.527 0.000 0.000 0.297 54 F C 2.556 178.412 175.800 0.092 0.000 1.113 54 F CA 1.032 59.094 58.000 0.104 0.000 1.218 54 F CB -1.001 38.067 39.000 0.113 0.000 0.984 54 F HN 0.289 nan 8.300 nan 0.000 0.472 55 A N 0.269 123.137 122.820 0.080 0.000 1.877 55 A HA -0.221 4.099 4.320 0.000 0.000 0.216 55 A C 2.097 179.597 177.584 -0.140 0.000 1.186 55 A CA 1.919 53.923 52.037 -0.055 0.000 0.620 55 A CB -1.074 17.947 19.000 0.034 0.000 0.822 55 A HN 0.566 nan 8.150 nan 0.000 0.443 56 E N 0.136 120.276 120.200 -0.099 0.000 2.160 56 E HA -0.149 4.201 4.350 0.000 0.000 0.195 56 E C 1.826 178.360 176.600 -0.110 0.000 0.991 56 E CA 1.482 57.822 56.400 -0.100 0.000 0.810 56 E CB -0.149 29.515 29.700 -0.060 0.000 0.742 56 E HN 0.764 nan 8.360 nan 0.000 0.466 57 S N -0.811 114.806 115.700 -0.138 0.000 2.568 57 S HA 0.391 4.861 4.470 0.000 0.000 0.232 57 S C 1.629 176.090 174.600 -0.232 0.000 0.975 57 S CA 0.093 58.200 58.200 -0.156 0.000 0.949 57 S CB 0.912 64.043 63.200 -0.115 0.000 0.829 57 S HN 0.234 nan 8.310 nan 0.000 0.479 58 A N 2.480 125.137 122.820 -0.272 0.000 1.902 58 A HA -0.080 4.240 4.320 0.000 0.000 0.217 58 A C 2.159 179.637 177.584 -0.177 0.000 1.181 58 A CA 1.520 53.423 52.037 -0.223 0.000 0.623 58 A CB -0.623 18.258 19.000 -0.199 0.000 0.818 58 A HN 0.602 nan 8.150 nan 0.000 0.443 59 E N -0.516 119.601 120.200 -0.139 0.000 2.077 59 E HA -0.209 4.142 4.350 0.000 0.000 0.193 59 E C 2.012 178.516 176.600 -0.161 0.000 0.989 59 E CA 1.449 57.777 56.400 -0.120 0.000 0.800 59 E CB -0.130 29.518 29.700 -0.086 0.000 0.746 59 E HN 0.722 nan 8.360 nan 0.000 0.452 60 E N 0.619 120.718 120.200 -0.169 0.000 2.106 60 E HA -0.121 4.229 4.350 0.000 0.000 0.192 60 E C 1.166 177.626 176.600 -0.232 0.000 0.984 60 E CA 0.913 57.213 56.400 -0.166 0.000 0.806 60 E CB -0.114 29.505 29.700 -0.135 0.000 0.750 60 E HN 0.254 nan 8.360 nan 0.000 0.458 61 N N -0.399 118.091 118.700 -0.350 0.000 2.515 61 N HA 0.051 4.791 4.740 0.000 0.000 0.191 61 N C 0.566 175.696 175.510 -0.634 0.000 1.182 61 N CA 0.280 53.019 53.050 -0.517 0.000 0.879 61 N CB 0.505 38.568 38.487 -0.706 0.000 0.984 61 N HN 0.253 nan 8.380 nan 0.000 0.453 62 G N 0.351 108.897 108.800 -0.424 0.000 2.143 62 G HA2 -0.320 3.640 3.960 0.000 0.000 0.249 62 G HA3 -0.320 3.640 3.960 0.000 0.000 0.249 62 G C -0.259 174.520 174.900 -0.202 0.000 0.981 62 G CA -0.307 44.621 45.100 -0.286 0.000 0.665 62 G HN 0.452 nan 8.290 nan 0.000 0.528 63 Y N 0.409 120.669 120.300 -0.067 0.000 2.442 63 Y HA 0.351 4.901 4.550 0.000 0.000 0.330 63 Y C 1.774 177.656 175.900 -0.031 0.000 1.129 63 Y CA 0.025 58.102 58.100 -0.038 0.000 1.365 63 Y CB 0.723 39.161 38.460 -0.036 0.000 1.233 63 Y HN 0.220 nan 8.280 nan 0.000 0.529 64 Q N 1.818 121.716 119.800 0.162 0.000 2.317 64 Q HA 0.230 4.570 4.340 0.000 0.000 0.220 64 Q C -0.807 175.247 176.000 0.089 0.000 0.873 64 Q CA 0.153 56.008 55.803 0.086 0.000 0.936 64 Q CB 1.164 29.935 28.738 0.054 0.000 1.105 64 Q HN 0.428 nan 8.270 nan 0.000 0.520 65 V N 0.965 120.944 119.914 0.109 0.000 2.969 65 V HA 0.424 4.544 4.120 0.000 0.000 0.304 65 V C -1.150 174.998 176.094 0.090 0.000 1.192 65 V CA -0.694 61.663 62.300 0.094 0.000 0.962 65 V CB 2.507 34.386 31.823 0.095 0.000 1.045 65 V HN 0.064 nan 8.190 nan 0.000 0.428 66 I N 4.463 125.088 120.570 0.092 0.000 2.466 66 I HA 0.543 4.713 4.170 0.000 0.000 0.289 66 I C -0.927 175.250 176.117 0.099 0.000 1.026 66 I CA -0.473 60.885 61.300 0.097 0.000 1.078 66 I CB 2.124 40.211 38.000 0.145 0.000 1.249 66 I HN 0.431 nan 8.210 nan 0.000 0.429 67 I N 5.737 126.366 120.570 0.098 0.000 2.355 67 I HA 0.557 4.727 4.170 0.000 0.000 0.288 67 I C 0.028 176.183 176.117 0.063 0.000 0.999 67 I CA -0.333 61.017 61.300 0.082 0.000 1.163 67 I CB 1.571 39.627 38.000 0.093 0.000 1.316 67 I HN 0.591 nan 8.210 nan 0.000 0.454 68 A N 4.923 127.775 122.820 0.053 0.000 2.331 68 A HA 0.869 5.189 4.320 0.000 0.000 0.320 68 A C -0.115 177.489 177.584 0.033 0.000 1.138 68 A CA -0.509 51.551 52.037 0.037 0.000 0.790 68 A CB 1.337 20.364 19.000 0.046 0.000 1.206 68 A HN 0.774 nan 8.150 nan 0.000 0.470 69 G N 0.147 108.963 108.800 0.027 0.000 2.482 69 G HA2 0.854 4.814 3.960 0.000 0.000 0.317 69 G HA3 0.854 4.814 3.960 0.000 0.000 0.317 69 G C -0.566 174.349 174.900 0.026 0.000 1.241 69 G CA -0.011 45.106 45.100 0.027 0.000 0.967 69 G HN 1.865 nan 8.290 nan 0.000 0.482 70 A N -0.024 122.812 122.820 0.026 0.000 2.597 70 A HA 0.931 5.251 4.320 0.000 0.000 0.292 70 A C -0.296 177.302 177.584 0.022 0.000 1.057 70 A CA -0.055 51.997 52.037 0.025 0.000 0.674 70 A CB 1.340 20.356 19.000 0.027 0.000 1.278 70 A HN 1.891 nan 8.150 nan 0.000 0.416 71 G N -1.065 107.745 108.800 0.017 0.000 2.533 71 G HA2 0.809 4.769 3.960 0.000 0.000 0.304 71 G HA3 0.809 4.769 3.960 0.000 0.000 0.304 71 G C 0.627 175.528 174.900 0.001 0.000 1.263 71 G CA 0.397 45.502 45.100 0.007 0.000 0.964 71 G HN 2.480 nan 8.290 nan 0.000 0.479 72 G N 0.168 108.963 108.800 -0.008 0.000 2.536 72 G HA2 0.215 4.176 3.960 0.000 0.000 0.277 72 G HA3 0.215 4.176 3.960 0.000 0.000 0.277 72 G C 0.850 175.745 174.900 -0.008 0.000 1.155 72 G CA 0.570 45.659 45.100 -0.018 0.000 0.960 72 G HN 2.155 nan 8.290 nan 0.000 0.544 73 A N 0.872 123.661 122.820 -0.052 0.000 2.922 73 A HA 0.745 5.065 4.320 0.000 0.000 0.298 73 A C 0.818 178.320 177.584 -0.138 0.000 1.588 73 A CA 1.360 53.342 52.037 -0.092 0.000 1.288 73 A CB -0.594 18.251 19.000 -0.258 0.000 1.130 73 A HN 2.319 nan 8.150 nan 0.000 0.557 74 A N 2.198 125.055 122.820 0.062 0.000 2.797 74 A HA 0.401 4.721 4.320 0.000 0.000 0.296 74 A C 0.558 178.300 177.584 0.264 0.000 1.580 74 A CA -0.285 51.816 52.037 0.107 0.000 1.277 74 A CB -0.507 18.547 19.000 0.089 0.000 1.101 74 A HN 0.768 nan 8.150 nan 0.000 0.562 75 H N 1.810 120.935 119.070 0.092 0.000 2.562 75 H HA 0.005 4.561 4.556 0.000 0.000 0.267 75 H C 1.702 177.030 175.328 -0.000 0.000 0.959 75 H CA 0.670 56.750 56.048 0.054 0.000 1.204 75 H CB -0.087 29.721 29.762 0.076 0.000 1.430 75 H HN 0.621 nan 8.280 nan 0.000 0.545 76 L N 1.977 123.250 121.223 0.083 0.000 1.971 76 L HA -0.082 4.258 4.340 0.000 0.000 0.215 76 L C -0.748 176.165 176.870 0.070 0.000 1.072 76 L CA 1.966 56.830 54.840 0.039 0.000 0.758 76 L CB -1.260 40.798 42.059 -0.001 0.000 0.889 76 L HN 0.105 nan 8.230 nan 0.000 0.433 77 P HA -0.066 nan 4.420 nan 0.000 0.215 77 P C 0.761 178.107 177.300 0.077 0.000 1.157 77 P CA 1.516 64.661 63.100 0.074 0.000 0.868 77 P CB -0.443 31.298 31.700 0.068 0.000 0.788 81 A N 1.143 123.995 122.820 0.054 0.000 2.019 81 A HA 0.045 4.365 4.320 0.000 0.000 0.219 81 A C 2.188 179.774 177.584 0.002 0.000 1.164 81 A CA 2.097 54.153 52.037 0.031 0.000 0.644 81 A CB -0.450 18.572 19.000 0.036 0.000 0.805 81 A HN 0.475 nan 8.150 nan 0.000 0.449 82 A N -1.193 121.624 122.820 -0.006 0.000 2.067 82 A HA 0.045 4.365 4.320 0.000 0.000 0.217 82 A C 1.754 179.280 177.584 -0.095 0.000 1.156 82 A CA 1.066 53.083 52.037 -0.034 0.000 0.683 82 A CB -0.028 18.963 19.000 -0.014 0.000 0.808 82 A HN 0.238 nan 8.150 nan 0.000 0.455 83 K N -0.409 119.912 120.400 -0.131 0.000 2.373 83 K HA 0.162 4.482 4.320 0.000 0.000 0.202 83 K C -0.126 176.394 176.600 -0.133 0.000 1.025 83 K CA 0.358 56.518 56.287 -0.213 0.000 1.115 83 K CB 0.392 32.663 32.500 -0.380 0.000 0.858 83 K HN 0.361 nan 8.250 nan 0.000 0.525 84 T N -0.711 113.798 114.554 -0.075 0.000 2.840 84 T HA 0.401 4.751 4.350 0.000 0.000 0.317 84 T C -0.255 174.427 174.700 -0.030 0.000 1.401 84 T CA -0.584 61.483 62.100 -0.055 0.000 1.028 84 T CB 1.052 69.892 68.868 -0.047 0.000 1.317 84 T HN -0.034 nan 8.240 nan 0.000 0.495 85 L N 2.320 123.527 121.223 -0.026 0.000 2.607 85 L HA 0.365 4.705 4.340 0.000 0.000 0.228 85 L C 0.306 177.177 176.870 0.001 0.000 1.123 85 L CA -0.075 54.757 54.840 -0.013 0.000 0.890 85 L CB 0.721 42.770 42.059 -0.017 0.000 1.103 85 L HN 0.389 nan 8.230 nan 0.000 0.468 86 V N 1.648 121.565 119.914 0.005 0.000 2.521 86 V HA 0.108 4.228 4.120 0.000 0.000 0.286 86 V C -1.894 174.224 176.094 0.039 0.000 1.034 86 V CA -1.298 61.017 62.300 0.026 0.000 1.045 86 V CB 0.402 32.248 31.823 0.038 0.000 0.974 86 V HN 0.063 nan 8.190 nan 0.000 0.480 87 P HA 0.060 nan 4.420 nan 0.000 0.261 87 P C -0.687 176.649 177.300 0.061 0.000 1.183 87 P CA 0.317 63.447 63.100 0.049 0.000 0.761 87 P CB 0.353 32.084 31.700 0.052 0.000 0.785 88 V N 5.551 125.500 119.914 0.058 0.000 2.459 88 V HA 0.366 4.486 4.120 0.000 0.000 0.295 88 V C 0.148 176.278 176.094 0.060 0.000 1.029 88 V CA -0.540 61.800 62.300 0.068 0.000 0.874 88 V CB 1.491 33.356 31.823 0.070 0.000 0.985 88 V HN 0.337 nan 8.190 nan 0.000 0.438 89 L N 4.161 125.421 121.223 0.062 0.000 2.313 89 L HA 0.770 5.111 4.340 0.000 0.000 0.283 89 L C 0.570 177.469 176.870 0.047 0.000 1.013 89 L CA -0.409 54.462 54.840 0.051 0.000 0.816 89 L CB 1.857 43.945 42.059 0.049 0.000 1.236 89 L HN 0.757 nan 8.230 nan 0.000 0.419 90 G N 2.276 111.101 108.800 0.041 0.000 2.379 90 G HA2 0.595 4.555 3.960 0.000 0.000 0.327 90 G HA3 0.595 4.555 3.960 0.000 0.000 0.327 90 G C -0.953 173.963 174.900 0.027 0.000 1.145 90 G CA -0.346 44.777 45.100 0.040 0.000 0.905 90 G HN 0.288 nan 8.290 nan 0.000 0.466 91 V N 3.671 123.598 119.914 0.022 0.000 2.407 91 V HA 0.321 4.441 4.120 0.000 0.000 0.291 91 V C -2.297 173.802 176.094 0.010 0.000 1.018 91 V CA -1.663 60.641 62.300 0.007 0.000 0.842 91 V CB 2.161 33.981 31.823 -0.005 0.000 0.996 91 V HN 0.575 nan 8.190 nan 0.000 0.426 92 P HA 0.227 nan 4.420 nan 0.000 0.281 92 P C -0.358 176.935 177.300 -0.011 0.000 1.286 92 P CA -0.026 63.076 63.100 0.004 0.000 0.772 92 P CB 0.863 32.563 31.700 0.001 0.000 0.862 93 V N 4.527 124.437 119.914 -0.006 0.000 2.583 93 V HA 0.100 4.221 4.120 0.000 0.000 0.287 93 V C 0.848 176.930 176.094 -0.021 0.000 1.051 93 V CA -0.309 61.984 62.300 -0.012 0.000 1.010 93 V CB 0.887 32.712 31.823 0.002 0.000 0.988 93 V HN 0.516 nan 8.190 nan 0.000 0.478 94 Q N 3.148 122.929 119.800 -0.031 0.000 2.262 94 Q HA 0.174 4.514 4.340 0.000 0.000 0.272 94 Q C 0.368 176.351 176.000 -0.029 0.000 1.076 94 Q CA -0.267 55.513 55.803 -0.037 0.000 0.905 94 Q CB 0.599 29.310 28.738 -0.045 0.000 1.182 94 Q HN 0.976 nan 8.270 nan 0.000 0.390 95 S N 2.652 118.332 115.700 -0.033 0.000 2.632 95 S HA 0.476 4.946 4.470 0.000 0.000 0.267 95 S C 0.851 175.434 174.600 -0.029 0.000 1.276 95 S CA -0.324 57.859 58.200 -0.028 0.000 0.998 95 S CB 1.612 64.793 63.200 -0.031 0.000 0.953 95 S HN 0.714 nan 8.310 nan 0.000 0.547 96 A N 1.913 124.719 122.820 -0.023 0.000 1.832 96 A HA 0.233 4.553 4.320 0.000 0.000 0.214 96 A C 2.369 179.939 177.584 -0.025 0.000 1.200 96 A CA 1.602 53.626 52.037 -0.022 0.000 0.610 96 A CB -1.707 17.284 19.000 -0.016 0.000 0.842 96 A HN 1.291 nan 8.150 nan 0.000 0.444 97 A N -0.514 122.291 122.820 -0.025 0.000 1.855 97 A HA 0.060 4.380 4.320 0.000 0.000 0.215 97 A C 1.904 179.468 177.584 -0.033 0.000 1.191 97 A CA 1.499 53.520 52.037 -0.026 0.000 0.613 97 A CB -0.589 18.397 19.000 -0.022 0.000 0.829 97 A HN 0.455 nan 8.150 nan 0.000 0.442 98 L N -0.397 120.800 121.223 -0.042 0.000 2.611 98 L HA 0.126 4.466 4.340 0.000 0.000 0.229 98 L C 0.635 177.461 176.870 -0.073 0.000 1.137 98 L CA 0.236 55.040 54.840 -0.060 0.000 0.901 98 L CB -0.053 41.963 42.059 -0.072 0.000 1.098 98 L HN 0.316 nan 8.230 nan 0.000 0.456 99 S N 0.692 116.357 115.700 -0.058 0.000 3.533 99 S HA -0.245 4.225 4.470 0.000 0.000 0.347 99 S C 1.375 175.932 174.600 -0.071 0.000 1.101 99 S CA 0.819 58.983 58.200 -0.059 0.000 1.009 99 S CB -1.309 61.857 63.200 -0.056 0.000 0.916 99 S HN 0.914 nan 8.310 nan 0.000 0.496 100 G N -1.976 106.779 108.800 -0.075 0.000 2.176 100 G HA2 -0.343 3.618 3.960 0.000 0.000 0.253 100 G HA3 -0.343 3.618 3.960 0.000 0.000 0.253 100 G C 0.708 175.531 174.900 -0.127 0.000 0.979 100 G CA 0.340 45.393 45.100 -0.079 0.000 0.641 100 G HN 0.940 nan 8.290 nan 0.000 0.530 101 V N 2.155 121.957 119.914 -0.186 0.000 2.515 101 V HA -0.119 4.001 4.120 0.000 0.000 0.250 101 V C 2.771 178.593 176.094 -0.453 0.000 1.058 101 V CA 2.800 64.879 62.300 -0.367 0.000 1.064 101 V CB -0.370 31.219 31.823 -0.390 0.000 0.675 101 V HN 0.728 nan 8.190 nan 0.000 0.461 102 D N -0.360 119.902 120.400 -0.231 0.000 2.149 102 D HA -0.119 4.521 4.640 0.000 0.000 0.201 102 D C 2.088 178.374 176.300 -0.023 0.000 0.972 102 D CA 1.507 55.443 54.000 -0.107 0.000 0.835 102 D CB -0.566 40.207 40.800 -0.045 0.000 0.966 102 D HN 0.401 nan 8.370 nan 0.000 0.476 103 S N 0.299 115.977 115.700 -0.037 0.000 2.355 103 S HA -0.077 4.393 4.470 0.000 0.000 0.222 103 S C 1.808 176.430 174.600 0.038 0.000 1.031 103 S CA 0.699 58.904 58.200 0.008 0.000 0.993 103 S CB -0.425 62.770 63.200 -0.009 0.000 0.859 103 S HN 0.234 nan 8.310 nan 0.000 0.453 104 L N 0.923 122.148 121.223 0.004 0.000 1.994 104 L HA -0.084 4.256 4.340 0.000 0.000 0.208 104 L C 2.053 179.050 176.870 0.211 0.000 1.071 104 L CA 1.854 56.734 54.840 0.067 0.000 0.745 104 L CB -0.908 41.163 42.059 0.021 0.000 0.892 104 L HN 0.220 nan 8.230 nan 0.000 0.431 105 Y N -0.230 120.087 120.300 0.029 0.000 2.224 105 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 105 Y C 2.869 178.797 175.900 0.047 0.000 1.146 105 Y CA 1.045 59.164 58.100 0.033 0.000 1.182 105 Y CB -1.349 37.129 38.460 0.030 0.000 0.983 105 Y HN 0.267 nan 8.280 nan 0.000 0.524 106 S N -0.185 115.653 115.700 0.230 0.000 2.423 106 S HA -0.067 4.404 4.470 0.000 0.000 0.231 106 S C 2.024 176.716 174.600 0.153 0.000 1.014 106 S CA 1.080 59.395 58.200 0.191 0.000 0.965 106 S CB -0.193 63.132 63.200 0.208 0.000 0.785 106 S HN 0.374 nan 8.310 nan 0.000 0.495 107 I N -0.361 120.287 120.570 0.131 0.000 2.810 107 I HA 0.061 4.231 4.170 0.000 0.000 0.262 107 I C 2.145 178.312 176.117 0.082 0.000 1.131 107 I CA 0.427 61.787 61.300 0.100 0.000 1.453 107 I CB -0.135 37.915 38.000 0.083 0.000 1.161 107 I HN 0.126 nan 8.210 nan 0.000 0.444 108 V N 0.626 120.595 119.914 0.091 0.000 2.591 108 V HA -0.046 4.074 4.120 0.000 0.000 0.249 108 V C 1.390 177.509 176.094 0.042 0.000 1.053 108 V CA 1.091 63.431 62.300 0.068 0.000 1.068 108 V CB -0.154 31.717 31.823 0.080 0.000 0.689 108 V HN 0.293 nan 8.190 nan 0.000 0.462 112 R N 0.103 120.602 120.500 -0.001 0.000 2.502 112 R HA 0.371 4.711 4.340 0.000 0.000 0.292 112 R C 1.002 177.303 176.300 0.001 0.000 0.998 112 R CA 2.037 58.137 56.100 0.000 0.000 1.056 112 R CB -0.517 29.782 30.300 -0.001 0.000 0.939 112 R HN 0.861 nan 8.270 nan 0.000 0.411 113 G N 3.791 112.593 108.800 0.002 0.000 2.612 113 G HA2 -0.193 3.767 3.960 0.000 0.000 0.200 113 G HA3 -0.193 3.767 3.960 0.000 0.000 0.200 113 G C -0.357 174.545 174.900 0.003 0.000 1.053 113 G CA -0.128 44.973 45.100 0.002 0.000 0.707 113 G HN 0.512 nan 8.290 nan 0.000 0.497 114 I N 4.068 124.640 120.570 0.005 0.000 2.466 114 I HA 0.468 4.638 4.170 0.000 0.000 0.279 114 I C -2.055 174.070 176.117 0.013 0.000 1.033 114 I CA -2.129 59.175 61.300 0.008 0.000 1.123 114 I CB 1.895 39.900 38.000 0.007 0.000 1.237 114 I HN 0.071 nan 8.210 nan 0.000 0.460 115 P HA 0.505 nan 4.420 nan 0.000 0.290 115 P C -1.042 176.275 177.300 0.028 0.000 1.275 115 P CA -0.523 62.589 63.100 0.021 0.000 0.841 115 P CB 2.368 34.080 31.700 0.019 0.000 1.042 116 V N 1.880 121.813 119.914 0.032 0.000 2.488 116 V HA 0.399 4.519 4.120 0.000 0.000 0.293 116 V C 0.658 176.774 176.094 0.037 0.000 1.027 116 V CA -0.676 61.648 62.300 0.039 0.000 0.862 116 V CB 1.754 33.604 31.823 0.045 0.000 1.008 116 V HN 0.838 nan 8.190 nan 0.000 0.428 117 G N 3.077 111.899 108.800 0.037 0.000 2.367 117 G HA2 0.421 4.381 3.960 0.000 0.000 0.280 117 G HA3 0.421 4.381 3.960 0.000 0.000 0.280 117 G C 0.142 175.062 174.900 0.033 0.000 1.175 117 G CA 0.084 45.204 45.100 0.034 0.000 1.001 117 G HN 0.589 nan 8.290 nan 0.000 0.437 118 T N 3.740 118.313 114.554 0.032 0.000 2.875 118 T HA 0.517 4.867 4.350 0.000 0.000 0.284 118 T C 0.259 174.972 174.700 0.021 0.000 0.995 118 T CA -0.564 61.555 62.100 0.031 0.000 1.060 118 T CB 1.607 70.499 68.868 0.040 0.000 0.967 118 T HN 0.107 nan 8.240 nan 0.000 0.476 119 L N 1.251 122.482 121.223 0.013 0.000 2.299 119 L HA 0.742 5.082 4.340 0.000 0.000 0.268 119 L C 1.003 177.870 176.870 -0.005 0.000 1.012 119 L CA -1.119 53.721 54.840 0.000 0.000 0.816 119 L CB 0.709 42.760 42.059 -0.012 0.000 1.355 119 L HN 0.790 nan 8.230 nan 0.000 0.457 120 A N 0.410 123.219 122.820 -0.017 0.000 2.521 120 A HA 0.220 4.540 4.320 0.000 0.000 0.237 120 A C 0.170 177.733 177.584 -0.034 0.000 1.087 120 A CA 0.013 52.035 52.037 -0.025 0.000 0.777 120 A CB -0.274 18.704 19.000 -0.037 0.000 1.035 120 A HN 0.525 nan 8.150 nan 0.000 0.510 121 I N 1.245 121.792 120.570 -0.039 0.000 2.441 121 I HA 0.484 4.654 4.170 0.000 0.000 0.287 121 I C 1.103 177.178 176.117 -0.069 0.000 1.049 121 I CA 1.259 62.531 61.300 -0.047 0.000 1.381 121 I CB 0.124 38.095 38.000 -0.049 0.000 1.409 121 I HN 1.159 nan 8.210 nan 0.000 0.523 122 G N 5.473 114.230 108.800 -0.073 0.000 2.627 122 G HA2 -0.256 3.704 3.960 0.000 0.000 0.214 122 G HA3 -0.256 3.704 3.960 0.000 0.000 0.214 122 G C 0.420 175.230 174.900 -0.150 0.000 1.331 122 G CA 0.032 45.068 45.100 -0.106 0.000 0.891 122 G HN 0.844 nan 8.290 nan 0.000 0.539 123 K N -0.742 119.505 120.400 -0.255 0.000 2.211 123 K HA 0.243 4.563 4.320 0.000 0.000 0.204 123 K C 2.539 178.918 176.600 -0.369 0.000 1.047 123 K CA 2.661 58.677 56.287 -0.452 0.000 0.935 123 K CB -0.263 31.627 32.500 -1.016 0.000 0.728 123 K HN 1.371 nan 8.250 nan 0.000 0.452 124 A N 1.336 124.001 122.820 -0.258 0.000 1.968 124 A HA 0.087 4.408 4.320 0.000 0.000 0.217 124 A C 2.467 179.984 177.584 -0.112 0.000 1.169 124 A CA 1.239 53.175 52.037 -0.169 0.000 0.638 124 A CB -0.991 17.934 19.000 -0.126 0.000 0.812 124 A HN 0.512 nan 8.150 nan 0.000 0.446 125 G N -0.655 108.085 108.800 -0.102 0.000 2.430 125 G HA2 0.132 4.092 3.960 0.000 0.000 0.216 125 G HA3 0.132 4.092 3.960 0.000 0.000 0.216 125 G C 1.666 176.522 174.900 -0.072 0.000 1.146 125 G CA 1.109 46.168 45.100 -0.069 0.000 0.793 125 G HN 0.683 nan 8.290 nan 0.000 0.537 126 A N 1.295 124.066 122.820 -0.083 0.000 1.898 126 A HA 0.302 4.622 4.320 0.000 0.000 0.216 126 A C 2.796 180.311 177.584 -0.114 0.000 1.181 126 A CA 2.154 54.146 52.037 -0.075 0.000 0.620 126 A CB -0.769 18.208 19.000 -0.038 0.000 0.819 126 A HN 0.677 nan 8.150 nan 0.000 0.442 127 A N 0.219 122.979 122.820 -0.100 0.000 1.877 127 A HA -0.214 4.106 4.320 0.000 0.000 0.216 127 A C 1.927 179.412 177.584 -0.166 0.000 1.186 127 A CA 1.693 53.653 52.037 -0.130 0.000 0.620 127 A CB -0.880 18.083 19.000 -0.063 0.000 0.822 127 A HN 0.711 nan 8.150 nan 0.000 0.443 128 N N -0.069 118.567 118.700 -0.108 0.000 2.223 128 N HA -0.084 4.656 4.740 0.000 0.000 0.185 128 N C 1.940 177.397 175.510 -0.089 0.000 1.016 128 N CA 0.845 53.845 53.050 -0.084 0.000 0.863 128 N CB -0.210 38.250 38.487 -0.045 0.000 0.983 128 N HN 0.513 nan 8.380 nan 0.000 0.429 129 A N 1.283 124.048 122.820 -0.091 0.000 1.933 129 A HA -0.035 4.286 4.320 0.000 0.000 0.218 129 A C 2.330 179.857 177.584 -0.096 0.000 1.175 129 A CA 1.647 53.646 52.037 -0.063 0.000 0.628 129 A CB -0.688 18.284 19.000 -0.047 0.000 0.814 129 A HN 0.348 nan 8.150 nan 0.000 0.444 130 A N -0.362 122.305 122.820 -0.255 0.000 1.898 130 A HA -0.005 4.315 4.320 0.000 0.000 0.216 130 A C 2.151 179.574 177.584 -0.269 0.000 1.181 130 A CA 1.449 53.169 52.037 -0.528 0.000 0.620 130 A CB -0.555 17.822 19.000 -1.038 0.000 0.819 130 A HN 0.462 nan 8.150 nan 0.000 0.442 131 L N -1.149 119.933 121.223 -0.235 0.000 2.141 131 L HA -0.125 4.215 4.340 0.000 0.000 0.209 131 L C 2.491 179.334 176.870 -0.046 0.000 1.094 131 L CA 0.796 55.539 54.840 -0.163 0.000 0.763 131 L CB -0.371 41.578 42.059 -0.183 0.000 0.908 131 L HN 0.437 nan 8.230 nan 0.000 0.437 132 L N -0.005 121.204 121.223 -0.023 0.000 2.056 132 L HA -0.084 4.256 4.340 0.000 0.000 0.207 132 L C 2.603 179.506 176.870 0.056 0.000 1.078 132 L CA 1.917 56.768 54.840 0.017 0.000 0.749 132 L CB -0.653 41.416 42.059 0.016 0.000 0.901 132 L HN 0.130 nan 8.230 nan 0.000 0.433 133 A N -0.645 122.232 122.820 0.095 0.000 1.972 133 A HA -0.060 4.260 4.320 0.000 0.000 0.219 133 A C 2.411 180.086 177.584 0.153 0.000 1.169 133 A CA 1.582 53.710 52.037 0.151 0.000 0.635 133 A CB -0.997 18.158 19.000 0.257 0.000 0.810 133 A HN 0.538 nan 8.150 nan 0.000 0.446 134 A N -0.791 122.135 122.820 0.178 0.000 1.930 134 A HA -0.157 4.163 4.320 0.000 0.000 0.217 134 A C 2.072 179.700 177.584 0.072 0.000 1.175 134 A CA 1.486 53.604 52.037 0.135 0.000 0.627 134 A CB -0.464 18.611 19.000 0.126 0.000 0.815 134 A HN 0.626 nan 8.150 nan 0.000 0.443 135 Q N -0.694 119.137 119.800 0.052 0.000 2.224 135 Q HA 0.004 4.345 4.340 0.000 0.000 0.203 135 Q C 1.819 177.859 176.000 0.067 0.000 0.970 135 Q CA 1.034 56.864 55.803 0.044 0.000 0.865 135 Q CB -0.188 28.567 28.738 0.028 0.000 0.922 135 Q HN 0.747 nan 8.270 nan 0.000 0.445 136 I N 0.061 120.675 120.570 0.074 0.000 2.333 136 I HA -0.235 3.936 4.170 0.000 0.000 0.246 136 I C 1.905 178.084 176.117 0.105 0.000 1.106 136 I CA 0.859 62.210 61.300 0.084 0.000 1.411 136 I CB -0.044 38.005 38.000 0.083 0.000 1.082 136 I HN 0.192 nan 8.210 nan 0.000 0.420 137 L N 0.582 121.863 121.223 0.096 0.000 2.093 137 L HA -0.107 4.234 4.340 0.000 0.000 0.208 137 L C 2.710 179.648 176.870 0.113 0.000 1.085 137 L CA 1.047 55.947 54.840 0.100 0.000 0.755 137 L CB -0.725 41.370 42.059 0.061 0.000 0.904 137 L HN 0.189 nan 8.230 nan 0.000 0.435 138 A N -0.489 122.394 122.820 0.104 0.000 2.178 138 A HA -0.147 4.173 4.320 0.000 0.000 0.218 138 A C 2.235 179.898 177.584 0.132 0.000 1.157 138 A CA 1.785 53.904 52.037 0.136 0.000 0.689 138 A CB -0.771 18.311 19.000 0.136 0.000 0.787 138 A HN 0.390 nan 8.150 nan 0.000 0.465 139 T N -0.883 113.708 114.554 0.060 0.000 2.951 139 T HA -0.073 4.278 4.350 0.000 0.000 0.268 139 T C 0.704 175.206 174.700 -0.330 0.000 1.073 139 T CA 1.663 63.695 62.100 -0.114 0.000 1.134 139 T CB -0.275 68.506 68.868 -0.144 0.000 0.884 139 T HN 0.781 nan 8.240 nan 0.000 0.479 140 H N 0.133 119.224 119.070 0.035 0.000 2.549 140 H HA 0.371 4.927 4.556 0.000 0.000 0.253 140 H C -0.753 174.588 175.328 0.022 0.000 1.170 140 H CA -0.465 55.594 56.048 0.017 0.000 0.943 140 H CB 0.598 30.368 29.762 0.014 0.000 1.849 140 H HN 0.021 nan 8.280 nan 0.000 0.603 141 D N 0.890 121.351 120.400 0.102 0.000 2.411 141 D HA 0.042 4.683 4.640 0.000 0.000 0.239 141 D C 0.520 176.871 176.300 0.086 0.000 1.307 141 D CA -0.309 53.743 54.000 0.087 0.000 0.930 141 D CB 0.650 41.504 40.800 0.089 0.000 1.395 141 D HN -0.046 nan 8.370 nan 0.000 0.536 142 K N 1.252 121.684 120.400 0.052 0.000 2.211 142 K HA -0.118 4.202 4.320 0.000 0.000 0.204 142 K C 1.364 178.021 176.600 0.095 0.000 1.047 142 K CA 0.987 57.301 56.287 0.045 0.000 0.935 142 K CB 0.317 32.819 32.500 0.004 0.000 0.728 142 K HN 0.578 nan 8.250 nan 0.000 0.452 143 E N 0.445 120.692 120.200 0.079 0.000 2.046 143 E HA -0.119 4.231 4.350 0.000 0.000 0.190 143 E C 1.943 178.597 176.600 0.090 0.000 0.982 143 E CA 0.474 56.920 56.400 0.076 0.000 0.800 143 E CB -0.143 29.590 29.700 0.056 0.000 0.756 143 E HN 0.040 nan 8.360 nan 0.000 0.449 144 L N 1.259 122.537 121.223 0.091 0.000 2.093 144 L HA -0.168 4.172 4.340 0.000 0.000 0.208 144 L C 2.296 179.222 176.870 0.094 0.000 1.085 144 L CA 1.836 56.724 54.840 0.081 0.000 0.755 144 L CB -0.682 41.419 42.059 0.070 0.000 0.904 144 L HN 0.221 nan 8.230 nan 0.000 0.435 145 H N -0.910 118.181 119.070 0.035 0.000 2.387 145 H HA -0.196 4.360 4.556 0.000 0.000 0.299 145 H C 2.049 177.404 175.328 0.044 0.000 1.099 145 H CA 1.966 58.035 56.048 0.035 0.000 1.315 145 H CB 0.335 30.109 29.762 0.020 0.000 1.380 145 H HN 0.455 nan 8.280 nan 0.000 0.513 146 Q N 1.003 120.906 119.800 0.172 0.000 2.083 146 Q HA -0.041 4.299 4.340 0.000 0.000 0.198 146 Q C 2.486 178.532 176.000 0.075 0.000 0.969 146 Q CA 1.200 57.077 55.803 0.124 0.000 0.838 146 Q CB -0.079 28.727 28.738 0.114 0.000 0.900 146 Q HN 0.388 nan 8.270 nan 0.000 0.436 147 R N -0.453 120.090 120.500 0.073 0.000 2.092 147 R HA -0.037 4.303 4.340 0.000 0.000 0.231 147 R C 2.327 178.685 176.300 0.097 0.000 1.119 147 R CA 1.136 57.285 56.100 0.082 0.000 0.970 147 R CB -0.334 30.009 30.300 0.072 0.000 0.864 147 R HN 0.292 nan 8.270 nan 0.000 0.440 148 L N 0.619 121.867 121.223 0.041 0.000 2.056 148 L HA -0.183 4.157 4.340 0.000 0.000 0.207 148 L C 1.966 178.886 176.870 0.083 0.000 1.078 148 L CA 1.241 56.105 54.840 0.040 0.000 0.749 148 L CB -0.304 41.715 42.059 -0.067 0.000 0.901 148 L HN 0.191 nan 8.230 nan 0.000 0.433 149 N N -0.262 118.437 118.700 -0.003 0.000 2.120 149 N HA -0.212 4.529 4.740 0.000 0.000 0.188 149 N C 1.468 177.017 175.510 0.064 0.000 1.024 149 N CA 1.447 54.501 53.050 0.007 0.000 0.852 149 N CB 0.050 38.534 38.487 -0.005 0.000 1.003 149 N HN 0.231 nan 8.380 nan 0.000 0.424 150 D N -0.996 119.457 120.400 0.089 0.000 2.117 150 D HA -0.156 4.484 4.640 0.000 0.000 0.198 150 D C 1.547 177.910 176.300 0.106 0.000 0.982 150 D CA 0.617 54.668 54.000 0.085 0.000 0.828 150 D CB -0.395 40.459 40.800 0.090 0.000 0.967 150 D HN 0.415 nan 8.370 nan 0.000 0.464 151 W N 2.184 123.479 121.300 -0.009 0.000 2.358 151 W HA -0.107 4.553 4.660 0.000 0.000 0.303 151 W C 2.551 179.062 176.519 -0.014 0.000 1.208 151 W CA 1.320 58.660 57.345 -0.008 0.000 1.274 151 W CB -0.083 29.373 29.460 -0.006 0.000 1.138 151 W HN -0.175 nan 8.180 nan 0.000 0.515 152 R N 0.546 121.160 120.500 0.190 0.000 2.092 152 R HA -0.141 4.199 4.340 0.000 0.000 0.231 152 R C 2.192 178.434 176.300 -0.096 0.000 1.119 152 R CA 1.545 57.667 56.100 0.037 0.000 0.970 152 R CB -0.254 30.120 30.300 0.123 0.000 0.864 152 R HN 0.116 nan 8.270 nan 0.000 0.440 153 K N -0.421 119.945 120.400 -0.057 0.000 2.155 153 K HA -0.041 4.279 4.320 0.000 0.000 0.203 153 K C 1.960 178.488 176.600 -0.119 0.000 1.052 153 K CA 1.043 57.289 56.287 -0.067 0.000 0.948 153 K CB 0.030 32.513 32.500 -0.029 0.000 0.728 153 K HN 0.177 nan 8.250 nan 0.000 0.448 154 A N 1.429 124.143 122.820 -0.177 0.000 1.930 154 A HA -0.171 4.149 4.320 0.000 0.000 0.217 154 A C 2.057 179.471 177.584 -0.283 0.000 1.175 154 A CA 1.149 53.055 52.037 -0.218 0.000 0.627 154 A CB -0.196 18.651 19.000 -0.254 0.000 0.815 154 A HN 0.176 nan 8.150 nan 0.000 0.443 155 Q N -0.375 119.176 119.800 -0.415 0.000 2.079 155 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 155 Q C 2.159 178.029 176.000 -0.216 0.000 0.974 155 Q CA 2.008 57.577 55.803 -0.390 0.000 0.840 155 Q CB -1.295 27.124 28.738 -0.533 0.000 0.898 155 Q HN 0.625 nan 8.270 nan 0.000 0.430 156 T N 2.171 116.624 114.554 -0.169 0.000 2.708 156 T HA -0.117 4.233 4.350 0.000 0.000 0.266 156 T C 1.236 175.884 174.700 -0.088 0.000 1.037 156 T CA 1.526 63.564 62.100 -0.103 0.000 1.146 156 T CB -0.248 68.576 68.868 -0.075 0.000 0.865 156 T HN 0.219 nan 8.240 nan 0.000 0.435 157 D N 0.848 121.194 120.400 -0.091 0.000 2.178 157 D HA -0.087 4.553 4.640 0.000 0.000 0.201 157 D C 2.060 178.317 176.300 -0.071 0.000 0.980 157 D CA 0.788 54.745 54.000 -0.070 0.000 0.842 157 D CB -0.329 40.432 40.800 -0.064 0.000 0.948 157 D HN 0.527 nan 8.370 nan 0.000 0.472 158 E N 0.507 120.651 120.200 -0.093 0.000 2.153 158 E HA -0.127 4.223 4.350 0.000 0.000 0.194 158 E C 1.875 178.435 176.600 -0.067 0.000 0.988 158 E CA 0.641 56.991 56.400 -0.083 0.000 0.811 158 E CB 0.287 29.924 29.700 -0.106 0.000 0.746 158 E HN 0.048 nan 8.360 nan 0.000 0.466 159 V N 1.035 120.907 119.914 -0.071 0.000 2.488 159 V HA -0.182 3.938 4.120 0.000 0.000 0.246 159 V C 2.316 178.384 176.094 -0.043 0.000 1.046 159 V CA 0.994 63.261 62.300 -0.055 0.000 1.053 159 V CB -0.267 31.521 31.823 -0.058 0.000 0.679 159 V HN 0.309 nan 8.190 nan 0.000 0.458 160 L N 0.730 121.927 121.223 -0.044 0.000 2.156 160 L HA -0.111 4.229 4.340 0.000 0.000 0.208 160 L C 2.352 179.204 176.870 -0.030 0.000 1.095 160 L CA 1.563 56.382 54.840 -0.034 0.000 0.770 160 L CB -0.463 41.576 42.059 -0.033 0.000 0.914 160 L HN 0.551 nan 8.230 nan 0.000 0.439 161 E N -1.051 119.129 120.200 -0.033 0.000 2.437 161 E HA 0.006 4.356 4.350 0.000 0.000 0.189 161 E C -0.118 176.466 176.600 -0.026 0.000 1.054 161 E CA 0.009 56.392 56.400 -0.027 0.000 0.874 161 E CB 0.090 29.772 29.700 -0.029 0.000 1.011 161 E HN 0.359 nan 8.360 nan 0.000 0.474 162 N N 1.686 120.369 118.700 -0.027 0.000 2.651 162 N HA 0.087 4.828 4.740 0.000 0.000 0.277 162 N C -1.991 173.505 175.510 -0.023 0.000 1.787 162 N CA -0.616 52.419 53.050 -0.024 0.000 0.818 162 N CB 1.416 39.887 38.487 -0.027 0.000 1.316 162 N HN 0.188 nan 8.380 nan 0.000 0.503 163 P HA -0.046 nan 4.420 nan 0.000 0.219 163 P C 0.011 177.301 177.300 -0.016 0.000 1.150 163 P CA 0.983 64.072 63.100 -0.019 0.000 0.814 163 P CB 0.672 32.362 31.700 -0.017 0.000 0.787 164 D N 0.933 121.324 120.400 -0.015 0.000 2.317 164 D HA 0.126 4.766 4.640 0.000 0.000 0.234 164 D C -1.200 175.092 176.300 -0.014 0.000 1.112 164 D CA -1.799 52.193 54.000 -0.013 0.000 0.840 164 D CB 1.698 42.492 40.800 -0.011 0.000 1.078 164 D HN 0.085 nan 8.370 nan 0.000 0.486 165 P HA 0.052 nan 4.420 nan 0.000 0.236 165 P C 0.165 177.458 177.300 -0.012 0.000 1.177 165 P CA 0.018 63.109 63.100 -0.014 0.000 0.773 165 P CB 0.732 32.424 31.700 -0.014 0.000 0.878 166 R N 0.563 121.057 120.500 -0.011 0.000 2.594 166 R HA 0.387 4.727 4.340 0.000 0.000 0.272 166 R C 1.282 177.576 176.300 -0.009 0.000 1.074 166 R CA -0.149 55.945 56.100 -0.009 0.000 1.105 166 R CB 0.113 30.408 30.300 -0.008 0.000 1.008 166 R HN 0.036 nan 8.270 nan 0.000 0.472 167 G N 0.000 108.795 108.800 -0.008 0.000 5.446 167 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 167 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925