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 1l3i_1_F DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.186 176.117 0.115 0.000 1.063 2 I CA 0.000 61.288 61.300 -0.021 0.000 1.566 2 I CB 0.000 37.888 38.000 -0.186 0.000 1.214 3 P HA -0.011 nan 4.420 nan 0.000 0.263 3 P C -0.403 177.047 177.300 0.250 0.000 1.175 3 P CA 0.104 63.274 63.100 0.116 0.000 0.761 3 P CB 0.275 32.015 31.700 0.066 0.000 0.794 4 D N 0.466 121.008 120.400 0.237 0.000 2.977 4 D HA 0.000 4.644 4.640 0.006 0.000 0.241 4 D C 0.143 176.598 176.300 0.258 0.000 1.206 4 D CA 0.230 54.424 54.000 0.324 0.000 0.902 4 D CB -0.497 40.328 40.800 0.041 0.000 1.131 4 D HN 0.138 nan 8.370 nan 0.000 0.447 5 D N -0.278 120.261 120.400 0.231 0.000 2.486 5 D HA -0.029 4.615 4.640 0.006 0.000 0.243 5 D C 0.716 177.075 176.300 0.098 0.000 1.146 5 D CA 0.123 54.202 54.000 0.132 0.000 0.821 5 D CB 0.518 41.366 40.800 0.080 0.000 1.201 5 D HN 0.179 nan 8.370 nan 0.000 0.525 6 E N -0.047 120.185 120.200 0.053 0.000 2.451 6 E HA 0.109 4.463 4.350 0.006 0.000 0.194 6 E C -0.342 176.115 176.600 -0.238 0.000 1.027 6 E CA -0.169 56.199 56.400 -0.053 0.000 0.914 6 E CB 0.244 29.899 29.700 -0.075 0.000 1.054 6 E HN 0.208 nan 8.360 nan 0.000 0.461 7 F N 0.964 120.959 119.950 0.075 0.000 2.388 7 F HA 0.365 4.896 4.527 0.007 0.000 0.358 7 F C 0.779 176.605 175.800 0.044 0.000 1.122 7 F CA -0.862 57.171 58.000 0.054 0.000 1.056 7 F CB 0.901 39.910 39.000 0.015 0.000 1.155 7 F HN -0.202 nan 8.300 nan 0.000 0.461 8 I N 4.593 125.266 120.570 0.171 0.000 2.618 8 I HA 0.041 4.214 4.170 0.006 0.000 0.284 8 I C -0.061 176.129 176.117 0.122 0.000 1.146 8 I CA 0.321 61.687 61.300 0.110 0.000 1.425 8 I CB 0.436 38.479 38.000 0.072 0.000 1.383 8 I HN 0.487 nan 8.210 nan 0.000 0.562 9 K N 6.015 126.467 120.400 0.085 0.000 2.323 9 K HA 0.295 4.619 4.320 0.006 0.000 0.259 9 K C -0.538 176.088 176.600 0.045 0.000 0.947 9 K CA -0.731 55.596 56.287 0.067 0.000 0.819 9 K CB 1.620 34.155 32.500 0.057 0.000 1.109 9 K HN 0.568 nan 8.250 nan 0.000 0.429 10 N N 3.684 122.408 118.700 0.039 0.000 2.498 10 N HA 0.184 4.928 4.740 0.006 0.000 0.287 10 N C -1.687 173.836 175.510 0.022 0.000 1.097 10 N CA -1.745 51.322 53.050 0.028 0.000 0.973 10 N CB 1.215 39.718 38.487 0.027 0.000 1.153 10 N HN 0.295 nan 8.380 nan 0.000 0.472 11 P HA -0.065 nan 4.420 nan 0.000 0.236 11 P C 0.784 178.090 177.300 0.011 0.000 1.172 11 P CA 0.819 63.927 63.100 0.014 0.000 0.759 11 P CB 0.253 31.960 31.700 0.012 0.000 0.843 12 S N -1.874 113.833 115.700 0.012 0.000 2.564 12 S HA 0.091 4.564 4.470 0.006 0.000 0.231 12 S C 0.759 175.364 174.600 0.008 0.000 1.067 12 S CA -0.181 58.025 58.200 0.009 0.000 0.908 12 S CB -0.596 62.610 63.200 0.009 0.000 0.809 12 S HN -0.107 nan 8.310 nan 0.000 0.491 13 V N 5.385 125.305 119.914 0.011 0.000 2.488 13 V HA 0.413 4.537 4.120 0.006 0.000 0.277 13 V C -1.977 174.119 176.094 0.003 0.000 1.046 13 V CA -1.676 60.630 62.300 0.009 0.000 0.986 13 V CB 0.484 32.316 31.823 0.016 0.000 0.989 13 V HN 0.415 nan 8.190 nan 0.000 0.475 14 P HA 0.642 nan 4.420 nan 0.000 0.279 14 P C 0.140 177.422 177.300 -0.030 0.000 1.252 14 P CA 0.362 63.454 63.100 -0.014 0.000 0.811 14 P CB 1.627 33.318 31.700 -0.015 0.000 1.035 15 G N 0.844 109.617 108.800 -0.045 0.000 2.434 15 G HA2 -0.015 3.949 3.960 0.006 0.000 0.671 15 G HA3 -0.015 3.949 3.960 0.006 0.000 0.671 15 G C -3.157 171.687 174.900 -0.093 0.000 1.280 15 G CA -0.754 44.293 45.100 -0.088 0.000 0.975 15 G HN 0.618 nan 8.290 nan 0.000 0.510 16 P HA 0.369 nan 4.420 nan 0.000 0.274 16 P C 0.271 177.416 177.300 -0.258 0.000 1.246 16 P CA 0.140 63.011 63.100 -0.382 0.000 0.795 16 P CB 0.465 31.607 31.700 -0.931 0.000 1.006 17 T N 1.062 115.469 114.554 -0.244 0.000 2.930 17 T HA 0.287 4.641 4.350 0.006 0.000 0.306 17 T C 0.891 175.501 174.700 -0.149 0.000 1.045 17 T CA 0.136 62.143 62.100 -0.154 0.000 1.134 17 T CB 0.115 68.907 68.868 -0.127 0.000 0.961 17 T HN 0.586 nan 8.240 nan 0.000 0.545 21 V N 1.329 121.220 119.914 -0.037 0.000 2.407 21 V HA -0.107 4.016 4.120 0.006 0.000 0.245 21 V C 2.062 178.125 176.094 -0.052 0.000 1.041 21 V CA 1.949 64.224 62.300 -0.042 0.000 1.040 21 V CB -0.338 31.460 31.823 -0.042 0.000 0.671 21 V HN 0.158 nan 8.190 nan 0.000 0.455 22 R N -0.684 119.781 120.500 -0.058 0.000 2.096 22 R HA -0.205 4.138 4.340 0.006 0.000 0.235 22 R C 2.417 178.688 176.300 -0.048 0.000 1.127 22 R CA 1.693 57.757 56.100 -0.060 0.000 0.968 22 R CB -0.936 29.320 30.300 -0.073 0.000 0.861 22 R HN 0.596 nan 8.270 nan 0.000 0.440 23 C N 0.759 120.035 119.300 -0.040 0.000 2.432 23 C HA -0.077 4.386 4.460 0.006 0.000 0.277 23 C C 2.500 177.461 174.990 -0.050 0.000 1.249 23 C CA 0.610 59.606 59.018 -0.036 0.000 1.725 23 C CB -0.937 26.787 27.740 -0.028 0.000 2.028 23 C HN 0.461 nan 8.230 nan 0.000 0.477 24 L N 1.155 122.343 121.223 -0.058 0.000 2.093 24 L HA 0.203 4.546 4.340 0.006 0.000 0.208 24 L C 1.367 178.174 176.870 -0.104 0.000 1.085 24 L CA 1.393 56.184 54.840 -0.081 0.000 0.755 24 L CB -0.828 41.184 42.059 -0.078 0.000 0.904 24 L HN 0.360 nan 8.230 nan 0.000 0.435 28 L N 1.631 122.758 121.223 -0.160 0.000 2.131 28 L HA 0.057 4.401 4.340 0.006 0.000 0.206 28 L C 2.734 179.533 176.870 -0.118 0.000 1.087 28 L CA 1.811 56.518 54.840 -0.222 0.000 0.767 28 L CB -0.462 41.361 42.059 -0.393 0.000 0.917 28 L HN 0.463 nan 8.230 nan 0.000 0.441 29 A N -0.468 122.302 122.820 -0.083 0.000 1.968 29 A HA -0.141 4.183 4.320 0.006 0.000 0.217 29 A C 0.878 178.446 177.584 -0.027 0.000 1.169 29 A CA 0.500 52.511 52.037 -0.043 0.000 0.638 29 A CB -0.236 18.743 19.000 -0.035 0.000 0.812 29 A HN 0.523 nan 8.150 nan 0.000 0.446 30 E N -1.068 119.112 120.200 -0.032 0.000 2.240 30 E HA -0.143 4.211 4.350 0.006 0.000 0.194 30 E C -2.314 174.280 176.600 -0.010 0.000 1.385 30 E CA 0.188 56.576 56.400 -0.020 0.000 0.686 30 E CB -1.859 27.833 29.700 -0.014 0.000 1.125 30 E HN 0.469 nan 8.360 nan 0.000 0.359 31 P HA 0.106 nan 4.420 nan 0.000 0.264 31 P C 0.280 177.579 177.300 -0.001 0.000 1.193 31 P CA 0.349 63.447 63.100 -0.005 0.000 0.763 31 P CB 0.959 32.655 31.700 -0.007 0.000 0.810 32 G N 1.930 110.732 108.800 0.003 0.000 2.448 32 G HA2 0.236 4.200 3.960 0.006 0.000 0.324 32 G HA3 0.236 4.200 3.960 0.006 0.000 0.324 32 G C 0.377 175.280 174.900 0.005 0.000 1.203 32 G CA -0.716 44.387 45.100 0.004 0.000 0.954 32 G HN 0.276 nan 8.290 nan 0.000 0.480 33 K N 0.403 120.806 120.400 0.004 0.000 2.360 33 K HA -0.064 4.260 4.320 0.006 0.000 0.201 33 K C 0.767 177.370 176.600 0.005 0.000 1.046 33 K CA 0.777 57.065 56.287 0.003 0.000 0.945 33 K CB 0.205 32.706 32.500 0.001 0.000 0.750 33 K HN 0.300 nan 8.250 nan 0.000 0.464 34 N N 0.839 119.544 118.700 0.009 0.000 2.238 34 N HA 0.036 4.780 4.740 0.006 0.000 0.222 34 N C -0.766 174.756 175.510 0.020 0.000 1.133 34 N CA 0.180 53.238 53.050 0.013 0.000 0.854 34 N CB 0.517 39.012 38.487 0.013 0.000 1.041 34 N HN 0.060 nan 8.380 nan 0.000 0.510 35 D N 0.209 120.621 120.400 0.019 0.000 2.264 35 D HA 0.239 4.883 4.640 0.006 0.000 0.249 35 D C -0.014 176.308 176.300 0.037 0.000 1.070 35 D CA -0.150 53.866 54.000 0.027 0.000 0.912 35 D CB 2.334 43.147 40.800 0.022 0.000 1.193 35 D HN -0.251 nan 8.370 nan 0.000 0.427 36 V N 1.385 121.334 119.914 0.059 0.000 2.384 36 V HA 0.677 4.801 4.120 0.006 0.000 0.287 36 V C 0.136 176.294 176.094 0.106 0.000 1.020 36 V CA -0.615 61.745 62.300 0.101 0.000 0.850 36 V CB 1.218 33.125 31.823 0.141 0.000 0.987 36 V HN 0.681 nan 8.190 nan 0.000 0.436 37 A N 4.276 127.165 122.820 0.114 0.000 2.384 37 A HA 0.933 5.257 4.320 0.006 0.000 0.312 37 A C -1.067 176.615 177.584 0.162 0.000 1.113 37 A CA -0.738 51.359 52.037 0.100 0.000 0.779 37 A CB 2.216 21.246 19.000 0.049 0.000 1.307 37 A HN 0.910 nan 8.150 nan 0.000 0.436 38 V N 0.966 120.952 119.914 0.119 0.000 2.588 38 V HA 0.600 4.723 4.120 0.006 0.000 0.304 38 V C -1.722 174.413 176.094 0.068 0.000 1.042 38 V CA -0.485 61.895 62.300 0.132 0.000 0.877 38 V CB 1.864 33.744 31.823 0.095 0.000 0.996 38 V HN 0.954 nan 8.190 nan 0.000 0.425 39 D N 5.114 125.554 120.400 0.065 0.000 2.460 39 D HA 0.348 4.992 4.640 0.006 0.000 0.232 39 D C -0.543 175.775 176.300 0.031 0.000 1.079 39 D CA -0.117 53.903 54.000 0.033 0.000 0.864 39 D CB 1.533 42.347 40.800 0.024 0.000 1.048 39 D HN 0.347 nan 8.370 nan 0.000 0.523 40 V N 3.621 123.545 119.914 0.018 0.000 2.405 40 V HA 0.512 4.636 4.120 0.006 0.000 0.264 40 V C 1.244 177.341 176.094 0.006 0.000 1.048 40 V CA 0.274 62.581 62.300 0.013 0.000 0.966 40 V CB 0.570 32.395 31.823 0.004 0.000 1.015 40 V HN 0.867 nan 8.190 nan 0.000 0.477 41 G N 3.934 112.740 108.800 0.009 0.000 2.545 41 G HA2 -0.210 3.754 3.960 0.006 0.000 0.279 41 G HA3 -0.210 3.754 3.960 0.006 0.000 0.279 41 G C 0.602 175.502 174.900 -0.001 0.000 1.131 41 G CA -0.048 45.053 45.100 0.003 0.000 1.100 41 G HN 1.327 nan 8.290 nan 0.000 0.525 42 C N -0.045 119.259 119.300 0.007 0.000 2.437 42 C HA 0.448 4.912 4.460 0.006 0.000 0.283 42 C C 2.846 177.833 174.990 -0.006 0.000 1.424 42 C CA 0.777 59.797 59.018 0.003 0.000 1.782 42 C CB -1.284 26.467 27.740 0.018 0.000 1.833 42 C HN 2.518 nan 8.230 nan 0.000 0.532 43 G N 1.439 110.238 108.800 -0.002 0.000 2.685 43 G HA2 -0.394 3.570 3.960 0.006 0.000 0.329 43 G HA3 -0.394 3.570 3.960 0.006 0.000 0.329 43 G C 0.925 175.828 174.900 0.005 0.000 1.271 43 G CA 1.577 46.673 45.100 -0.006 0.000 1.003 43 G HN 0.524 nan 8.290 nan 0.000 0.549 44 T N 1.457 116.005 114.554 -0.010 0.000 2.995 44 T HA 0.346 4.700 4.350 0.006 0.000 0.269 44 T C 2.056 176.800 174.700 0.074 0.000 1.091 44 T CA 2.191 64.308 62.100 0.028 0.000 1.128 44 T CB -0.299 68.566 68.868 -0.005 0.000 0.891 44 T HN 2.380 nan 8.240 nan 0.000 0.492 45 G N 0.162 108.970 108.800 0.013 0.000 2.168 45 G HA2 -0.158 3.806 3.960 0.006 0.000 0.197 45 G HA3 -0.158 3.806 3.960 0.006 0.000 0.197 45 G C 1.065 175.978 174.900 0.023 0.000 0.997 45 G CA 0.168 45.308 45.100 0.068 0.000 0.658 45 G HN 0.583 nan 8.290 nan 0.000 0.513 46 G N 0.284 108.926 108.800 -0.264 0.000 2.476 46 G HA2 -0.077 3.887 3.960 0.006 0.000 0.218 46 G HA3 -0.077 3.887 3.960 0.006 0.000 0.218 46 G C 1.745 176.553 174.900 -0.154 0.000 1.164 46 G CA 2.375 47.191 45.100 -0.474 0.000 0.768 46 G HN 1.016 nan 8.290 nan 0.000 0.560 47 V N 0.309 120.164 119.914 -0.098 0.000 2.535 47 V HA -0.080 4.043 4.120 0.006 0.000 0.246 47 V C 3.066 179.155 176.094 -0.009 0.000 1.045 47 V CA 2.064 64.335 62.300 -0.048 0.000 1.058 47 V CB -0.603 31.192 31.823 -0.046 0.000 0.689 47 V HN 0.358 nan 8.190 nan 0.000 0.461 48 T N 0.730 115.287 114.554 0.006 0.000 2.746 48 T HA -0.171 4.183 4.350 0.006 0.000 0.267 48 T C 1.910 176.630 174.700 0.034 0.000 1.039 48 T CA 1.574 63.687 62.100 0.021 0.000 1.142 48 T CB -0.302 68.584 68.868 0.029 0.000 0.866 48 T HN 0.182 nan 8.240 nan 0.000 0.444 49 L N 1.071 122.338 121.223 0.073 0.000 2.046 49 L HA -0.070 4.274 4.340 0.006 0.000 0.208 49 L C 2.664 179.557 176.870 0.039 0.000 1.077 49 L CA 1.522 56.406 54.840 0.073 0.000 0.747 49 L CB -0.509 41.631 42.059 0.136 0.000 0.896 49 L HN 0.144 nan 8.230 nan 0.000 0.432 50 E N -0.428 119.796 120.200 0.041 0.000 2.072 50 E HA -0.170 4.183 4.350 0.006 0.000 0.191 50 E C 2.388 178.990 176.600 0.004 0.000 0.985 50 E CA 1.108 57.519 56.400 0.017 0.000 0.801 50 E CB -0.401 29.304 29.700 0.009 0.000 0.750 50 E HN 0.453 nan 8.360 nan 0.000 0.452 51 L N 0.594 121.819 121.223 0.003 0.000 2.093 51 L HA -0.118 4.226 4.340 0.006 0.000 0.208 51 L C 2.560 179.427 176.870 -0.005 0.000 1.085 51 L CA 0.940 55.779 54.840 -0.002 0.000 0.755 51 L CB -0.557 41.501 42.059 -0.000 0.000 0.904 51 L HN 0.058 nan 8.230 nan 0.000 0.435 52 A N 0.421 123.238 122.820 -0.004 0.000 1.892 52 A HA -0.207 4.117 4.320 0.006 0.000 0.218 52 A C 2.204 179.782 177.584 -0.010 0.000 1.188 52 A CA 2.007 54.037 52.037 -0.011 0.000 0.631 52 A CB -1.259 17.739 19.000 -0.004 0.000 0.822 52 A HN 0.460 nan 8.150 nan 0.000 0.447 53 G N -1.985 106.812 108.800 -0.004 0.000 3.026 53 G HA2 0.161 4.124 3.960 0.006 0.000 0.208 53 G HA3 0.161 4.124 3.960 0.006 0.000 0.208 53 G C 1.363 176.260 174.900 -0.005 0.000 1.169 53 G CA 0.423 45.520 45.100 -0.004 0.000 0.788 53 G HN 0.565 nan 8.290 nan 0.000 0.533 54 R N -1.027 119.470 120.500 -0.006 0.000 2.507 54 R HA 0.232 4.575 4.340 0.006 0.000 0.230 54 R C 0.564 176.861 176.300 -0.004 0.000 0.897 54 R CA 0.206 56.303 56.100 -0.005 0.000 1.006 54 R CB 0.859 31.155 30.300 -0.005 0.000 1.341 54 R HN 0.310 nan 8.270 nan 0.000 0.604 55 V N -1.814 118.097 119.914 -0.006 0.000 3.234 55 V HA 0.417 4.541 4.120 0.006 0.000 0.317 55 V C 1.019 177.107 176.094 -0.010 0.000 1.147 55 V CA -0.900 61.398 62.300 -0.004 0.000 1.037 55 V CB 2.074 33.898 31.823 0.001 0.000 1.148 55 V HN -0.028 nan 8.190 nan 0.000 0.455 56 R N 0.029 120.525 120.500 -0.006 0.000 2.055 56 R HA 0.176 4.519 4.340 0.006 0.000 0.226 56 R C 0.903 177.182 176.300 -0.035 0.000 1.135 56 R CA 1.015 57.108 56.100 -0.012 0.000 0.959 56 R CB 0.137 30.438 30.300 0.003 0.000 0.854 56 R HN 0.800 nan 8.270 nan 0.000 0.431 57 R N -0.156 120.318 120.500 -0.044 0.000 2.604 57 R HA 0.358 4.702 4.340 0.006 0.000 0.281 57 R C -1.989 174.218 176.300 -0.155 0.000 1.020 57 R CA -0.603 55.417 56.100 -0.132 0.000 0.899 57 R CB 2.169 32.382 30.300 -0.144 0.000 1.205 57 R HN -0.014 nan 8.270 nan 0.000 0.450 58 V N 4.858 124.625 119.914 -0.244 0.000 2.604 58 V HA 0.498 4.622 4.120 0.006 0.000 0.305 58 V C -1.122 174.774 176.094 -0.329 0.000 1.043 58 V CA -0.695 61.507 62.300 -0.163 0.000 0.888 58 V CB 1.746 33.525 31.823 -0.073 0.000 0.995 58 V HN 0.690 nan 8.190 nan 0.000 0.429 59 Y N 2.563 122.867 120.300 0.006 0.000 2.402 59 Y HA 0.685 5.238 4.550 0.006 0.000 0.332 59 Y C 0.486 176.389 175.900 0.006 0.000 0.960 59 Y CA -0.473 57.631 58.100 0.006 0.000 1.228 59 Y CB 1.708 40.171 38.460 0.005 0.000 1.120 59 Y HN 0.713 nan 8.280 nan 0.000 0.491 60 A N 5.761 128.639 122.820 0.096 0.000 2.249 60 A HA 0.743 5.067 4.320 0.006 0.000 0.314 60 A C -0.562 177.064 177.584 0.070 0.000 1.290 60 A CA -0.485 51.592 52.037 0.066 0.000 0.893 60 A CB 0.013 19.033 19.000 0.034 0.000 1.165 60 A HN 0.786 nan 8.150 nan 0.000 0.530 61 I N 1.835 122.440 120.570 0.060 0.000 2.562 61 I HA 0.516 4.690 4.170 0.006 0.000 0.301 61 I C -0.585 175.550 176.117 0.030 0.000 1.003 61 I CA -0.501 60.827 61.300 0.047 0.000 1.127 61 I CB 2.052 40.077 38.000 0.041 0.000 1.304 61 I HN 0.572 nan 8.210 nan 0.000 0.446 62 D N 3.478 123.894 120.400 0.026 0.000 2.812 62 D HA 0.203 4.846 4.640 0.006 0.000 0.210 62 D C 0.270 176.580 176.300 0.016 0.000 1.260 62 D CA -0.521 53.490 54.000 0.019 0.000 0.817 62 D CB 2.041 42.851 40.800 0.018 0.000 1.694 62 D HN 0.452 nan 8.370 nan 0.000 0.530 63 R N 1.262 121.769 120.500 0.013 0.000 2.070 63 R HA -0.058 4.286 4.340 0.006 0.000 0.233 63 R C 1.101 177.408 176.300 0.012 0.000 1.137 63 R CA 0.698 56.804 56.100 0.011 0.000 0.945 63 R CB -0.183 30.122 30.300 0.009 0.000 0.845 63 R HN 0.387 nan 8.270 nan 0.000 0.430 64 N N 1.859 120.566 118.700 0.011 0.000 2.438 64 N HA -0.012 4.731 4.740 0.006 0.000 0.267 64 N C -1.754 173.765 175.510 0.014 0.000 1.222 64 N CA -1.159 51.898 53.050 0.012 0.000 0.930 64 N CB 1.084 39.578 38.487 0.011 0.000 1.083 64 N HN -0.007 nan 8.380 nan 0.000 0.476 65 P HA -0.143 nan 4.420 nan 0.000 0.220 65 P C 0.412 177.722 177.300 0.017 0.000 1.148 65 P CA 1.112 64.221 63.100 0.015 0.000 0.803 65 P CB 0.361 32.069 31.700 0.013 0.000 0.782 66 E N 0.426 120.635 120.200 0.016 0.000 2.072 66 E HA -0.089 4.265 4.350 0.006 0.000 0.191 66 E C 2.225 178.838 176.600 0.022 0.000 0.985 66 E CA 1.291 57.702 56.400 0.018 0.000 0.801 66 E CB -0.974 28.736 29.700 0.016 0.000 0.750 66 E HN 0.218 nan 8.360 nan 0.000 0.452 67 A N 1.664 124.497 122.820 0.021 0.000 1.902 67 A HA -0.147 4.177 4.320 0.006 0.000 0.217 67 A C 2.217 179.817 177.584 0.028 0.000 1.181 67 A CA 1.017 53.068 52.037 0.023 0.000 0.623 67 A CB -0.440 18.570 19.000 0.017 0.000 0.818 67 A HN 0.115 nan 8.150 nan 0.000 0.443 68 I N -0.063 120.522 120.570 0.025 0.000 2.163 68 I HA -0.193 3.981 4.170 0.006 0.000 0.243 68 I C 2.775 178.909 176.117 0.028 0.000 1.085 68 I CA 1.907 63.223 61.300 0.027 0.000 1.347 68 I CB -1.434 36.580 38.000 0.024 0.000 1.044 68 I HN 0.428 nan 8.210 nan 0.000 0.408 69 S N 0.464 116.179 115.700 0.026 0.000 2.351 69 S HA -0.208 4.266 4.470 0.006 0.000 0.220 69 S C 2.114 176.734 174.600 0.034 0.000 1.035 69 S CA 2.539 60.755 58.200 0.026 0.000 1.031 69 S CB -0.337 62.876 63.200 0.022 0.000 0.928 69 S HN 0.495 nan 8.310 nan 0.000 0.433 70 T N 1.213 115.791 114.554 0.040 0.000 2.759 70 T HA -0.086 4.268 4.350 0.006 0.000 0.269 70 T C 1.923 176.668 174.700 0.075 0.000 1.042 70 T CA 1.878 64.011 62.100 0.056 0.000 1.140 70 T CB -0.928 67.976 68.868 0.059 0.000 0.864 70 T HN 0.518 nan 8.240 nan 0.000 0.455 71 T N 2.334 116.929 114.554 0.067 0.000 2.701 71 T HA -0.060 4.293 4.350 0.006 0.000 0.263 71 T C 1.145 175.886 174.700 0.068 0.000 1.040 71 T CA 0.969 63.117 62.100 0.079 0.000 1.147 71 T CB -0.294 68.609 68.868 0.059 0.000 0.865 71 T HN 0.726 nan 8.240 nan 0.000 0.426 75 L N 1.791 123.061 121.223 0.078 0.000 2.005 75 L HA -0.094 4.250 4.340 0.006 0.000 0.207 75 L C 2.272 179.169 176.870 0.045 0.000 1.072 75 L CA 1.397 56.274 54.840 0.063 0.000 0.744 75 L CB -0.270 41.813 42.059 0.041 0.000 0.895 75 L HN 0.088 nan 8.230 nan 0.000 0.433 76 Q N -0.101 119.711 119.800 0.020 0.000 2.061 76 Q HA -0.244 4.100 4.340 0.006 0.000 0.204 76 Q C 2.184 178.161 176.000 -0.037 0.000 0.984 76 Q CA 1.645 57.445 55.803 -0.006 0.000 0.846 76 Q CB -0.556 28.176 28.738 -0.009 0.000 0.902 76 Q HN 0.452 nan 8.270 nan 0.000 0.421 77 R N 0.092 120.553 120.500 -0.065 0.000 2.105 77 R HA -0.138 4.205 4.340 0.006 0.000 0.239 77 R C 0.919 177.034 176.300 -0.308 0.000 1.135 77 R CA 1.259 57.250 56.100 -0.182 0.000 0.967 77 R CB -0.101 30.070 30.300 -0.214 0.000 0.861 77 R HN 0.350 nan 8.270 nan 0.000 0.442 78 H N -0.371 118.648 119.070 -0.084 0.000 2.568 78 H HA 0.132 4.692 4.556 0.007 0.000 0.302 78 H C 0.360 175.655 175.328 -0.055 0.000 1.065 78 H CA 0.497 56.494 56.048 -0.086 0.000 1.140 78 H CB 0.396 30.085 29.762 -0.122 0.000 1.474 78 H HN 0.565 nan 8.280 nan 0.000 0.545 79 G N 1.693 110.498 108.800 0.007 0.000 2.421 79 G HA2 -0.276 3.688 3.960 0.006 0.000 0.300 79 G HA3 -0.276 3.688 3.960 0.006 0.000 0.300 79 G C -0.069 174.842 174.900 0.019 0.000 0.974 79 G CA 0.451 45.553 45.100 0.004 0.000 1.062 79 G HN 0.334 nan 8.290 nan 0.000 0.514 80 L N -1.847 119.393 121.223 0.028 0.000 2.327 80 L HA 0.837 5.180 4.340 0.006 0.000 0.258 80 L C 1.203 178.080 176.870 0.011 0.000 1.024 80 L CA -0.345 54.507 54.840 0.021 0.000 0.825 80 L CB 2.204 44.281 42.059 0.031 0.000 1.386 80 L HN 0.687 nan 8.230 nan 0.000 0.417 81 G N -0.104 108.696 108.800 -0.001 0.000 2.485 81 G HA2 -0.208 3.756 3.960 0.006 0.000 0.181 81 G HA3 -0.208 3.756 3.960 0.006 0.000 0.181 81 G C 0.552 175.439 174.900 -0.022 0.000 0.999 81 G CA 0.191 45.286 45.100 -0.009 0.000 0.721 81 G HN 0.739 nan 8.290 nan 0.000 0.486 82 D N 1.923 122.311 120.400 -0.021 0.000 2.264 82 D HA -0.066 4.577 4.640 0.006 0.000 0.208 82 D C 1.319 177.595 176.300 -0.040 0.000 0.966 82 D CA 1.341 55.326 54.000 -0.025 0.000 0.864 82 D CB -0.349 40.440 40.800 -0.018 0.000 0.933 82 D HN 0.535 nan 8.370 nan 0.000 0.499 83 N N 0.377 119.046 118.700 -0.051 0.000 2.282 83 N HA 0.059 4.803 4.740 0.006 0.000 0.240 83 N C -0.756 174.678 175.510 -0.127 0.000 1.182 83 N CA -0.374 52.628 53.050 -0.080 0.000 0.874 83 N CB 0.720 39.169 38.487 -0.064 0.000 1.126 83 N HN -0.034 nan 8.380 nan 0.000 0.516 84 V N 1.041 120.890 119.914 -0.108 0.000 2.384 84 V HA 0.369 4.493 4.120 0.006 0.000 0.287 84 V C -0.167 175.850 176.094 -0.127 0.000 1.020 84 V CA -0.443 61.781 62.300 -0.126 0.000 0.850 84 V CB 1.522 33.308 31.823 -0.061 0.000 0.987 84 V HN 0.116 nan 8.190 nan 0.000 0.436 85 T N 7.041 121.476 114.554 -0.199 0.000 2.832 85 T HA 0.545 4.898 4.350 0.006 0.000 0.313 85 T C 0.129 174.825 174.700 -0.007 0.000 1.035 85 T CA -0.145 61.891 62.100 -0.108 0.000 0.950 85 T CB 0.274 69.050 68.868 -0.152 0.000 0.984 85 T HN 0.308 nan 8.240 nan 0.000 0.486 89 G N 2.791 111.602 108.800 0.018 0.000 2.359 89 G HA2 0.089 4.052 3.960 0.006 0.000 0.314 89 G HA3 0.089 4.052 3.960 0.006 0.000 0.314 89 G C -1.597 173.310 174.900 0.012 0.000 1.364 89 G CA -0.572 44.536 45.100 0.014 0.000 0.978 89 G HN 0.519 nan 8.290 nan 0.000 0.615 90 D N 0.210 120.615 120.400 0.009 0.000 2.389 90 D HA 0.576 5.220 4.640 0.006 0.000 0.247 90 D C 1.561 177.864 176.300 0.005 0.000 1.128 90 D CA 1.048 55.052 54.000 0.006 0.000 0.884 90 D CB 1.464 42.267 40.800 0.005 0.000 1.194 90 D HN 0.875 nan 8.370 nan 0.000 0.441 91 A N 5.460 128.283 122.820 0.005 0.000 1.884 91 A HA -0.157 4.167 4.320 0.006 0.000 0.219 91 A C -0.503 177.079 177.584 -0.003 0.000 1.197 91 A CA 1.516 53.554 52.037 0.002 0.000 0.637 91 A CB -1.661 17.340 19.000 0.002 0.000 0.827 91 A HN 0.626 nan 8.150 nan 0.000 0.450 92 P HA -0.224 nan 4.420 nan 0.000 0.215 92 P C 1.551 178.845 177.300 -0.010 0.000 1.163 92 P CA 1.807 64.903 63.100 -0.006 0.000 0.894 92 P CB -0.071 31.627 31.700 -0.003 0.000 0.791 93 E N -0.649 119.547 120.200 -0.007 0.000 2.028 93 E HA -0.184 4.170 4.350 0.006 0.000 0.191 93 E C 2.012 178.604 176.600 -0.014 0.000 0.988 93 E CA 1.205 57.600 56.400 -0.009 0.000 0.799 93 E CB -0.626 29.072 29.700 -0.004 0.000 0.755 93 E HN 0.036 nan 8.360 nan 0.000 0.447 94 A N 1.159 123.974 122.820 -0.009 0.000 1.940 94 A HA -0.183 4.141 4.320 0.006 0.000 0.219 94 A C 2.225 179.787 177.584 -0.036 0.000 1.176 94 A CA 1.259 53.289 52.037 -0.011 0.000 0.631 94 A CB -0.753 18.251 19.000 0.006 0.000 0.814 94 A HN 0.353 nan 8.150 nan 0.000 0.446 95 L N -0.976 120.226 121.223 -0.036 0.000 2.131 95 L HA -0.240 4.104 4.340 0.006 0.000 0.210 95 L C 2.464 179.291 176.870 -0.072 0.000 1.092 95 L CA 1.062 55.868 54.840 -0.057 0.000 0.759 95 L CB -0.463 41.575 42.059 -0.035 0.000 0.903 95 L HN 0.500 nan 8.230 nan 0.000 0.435 96 C N -0.318 118.952 119.300 -0.050 0.000 2.456 96 C HA -0.090 4.374 4.460 0.006 0.000 0.279 96 C C 2.467 177.422 174.990 -0.060 0.000 1.427 96 C CA 0.526 59.516 59.018 -0.047 0.000 1.778 96 C CB -0.792 26.931 27.740 -0.029 0.000 1.842 96 C HN 0.421 nan 8.230 nan 0.000 0.531 97 K N 0.790 121.148 120.400 -0.070 0.000 2.400 97 K HA 0.162 4.486 4.320 0.006 0.000 0.194 97 K C 0.718 177.239 176.600 -0.131 0.000 1.033 97 K CA 0.341 56.586 56.287 -0.071 0.000 1.021 97 K CB 0.057 32.532 32.500 -0.041 0.000 0.808 97 K HN 0.642 nan 8.250 nan 0.000 0.505 98 I N -0.627 119.807 120.570 -0.227 0.000 2.797 98 I HA 0.360 4.534 4.170 0.006 0.000 0.310 98 I C -2.388 173.545 176.117 -0.306 0.000 0.990 98 I CA -2.580 58.451 61.300 -0.448 0.000 1.228 98 I CB 0.791 38.285 38.000 -0.845 0.000 1.406 98 I HN -0.220 nan 8.210 nan 0.000 0.534 99 P HA 0.160 nan 4.420 nan 0.000 0.289 99 P C -1.000 176.236 177.300 -0.106 0.000 1.299 99 P CA -0.242 62.782 63.100 -0.126 0.000 0.766 99 P CB 0.352 32.029 31.700 -0.038 0.000 1.226 100 D N -0.430 119.947 120.400 -0.040 0.000 2.382 100 D HA 0.224 4.868 4.640 0.006 0.000 0.240 100 D C 0.380 176.682 176.300 0.005 0.000 1.146 100 D CA 0.344 54.334 54.000 -0.017 0.000 0.897 100 D CB 0.146 40.947 40.800 0.003 0.000 1.197 100 D HN 0.263 nan 8.370 nan 0.000 0.432 101 I N -2.172 118.406 120.570 0.013 0.000 2.693 101 I HA 0.402 4.576 4.170 0.006 0.000 0.303 101 I C 0.091 176.233 176.117 0.041 0.000 1.025 101 I CA -0.764 60.558 61.300 0.037 0.000 1.086 101 I CB 2.187 40.207 38.000 0.033 0.000 1.268 101 I HN 0.033 nan 8.210 nan 0.000 0.440 102 D N 3.553 123.980 120.400 0.046 0.000 2.324 102 D HA 0.329 4.973 4.640 0.006 0.000 0.212 102 D C 0.340 176.660 176.300 0.033 0.000 0.984 102 D CA 1.202 55.226 54.000 0.039 0.000 0.885 102 D CB 1.169 41.991 40.800 0.037 0.000 0.996 102 D HN 0.426 nan 8.370 nan 0.000 0.505 103 I N 0.563 121.152 120.570 0.032 0.000 2.582 103 I HA 0.454 4.628 4.170 0.006 0.000 0.292 103 I C -1.029 175.100 176.117 0.019 0.000 1.066 103 I CA -0.874 60.438 61.300 0.020 0.000 1.053 103 I CB 2.514 40.524 38.000 0.017 0.000 1.241 103 I HN -0.234 nan 8.210 nan 0.000 0.421 104 A N 5.964 128.784 122.820 -0.000 0.000 2.357 104 A HA 0.775 5.099 4.320 0.006 0.000 0.295 104 A C -1.187 176.387 177.584 -0.017 0.000 1.121 104 A CA -0.485 51.548 52.037 -0.005 0.000 0.742 104 A CB 1.341 20.329 19.000 -0.020 0.000 1.181 104 A HN 0.394 nan 8.150 nan 0.000 0.454 105 V N 3.264 123.173 119.914 -0.007 0.000 2.384 105 V HA 0.363 4.487 4.120 0.006 0.000 0.287 105 V C -0.264 175.823 176.094 -0.013 0.000 1.020 105 V CA -0.515 61.776 62.300 -0.014 0.000 0.850 105 V CB 1.660 33.475 31.823 -0.013 0.000 0.987 105 V HN 0.623 nan 8.190 nan 0.000 0.436 106 V N 4.552 124.455 119.914 -0.019 0.000 2.288 106 V HA 0.366 4.490 4.120 0.006 0.000 0.266 106 V C 1.287 177.372 176.094 -0.016 0.000 1.048 106 V CA 0.256 62.546 62.300 -0.017 0.000 0.842 106 V CB 0.859 32.668 31.823 -0.023 0.000 1.064 106 V HN 0.980 nan 8.190 nan 0.000 0.472 107 G N 3.092 111.883 108.800 -0.015 0.000 2.880 107 G HA2 0.474 4.438 3.960 0.006 0.000 0.209 107 G HA3 0.474 4.438 3.960 0.006 0.000 0.209 107 G C 0.553 175.444 174.900 -0.016 0.000 1.157 107 G CA 0.556 45.644 45.100 -0.019 0.000 0.779 107 G HN 0.958 nan 8.290 nan 0.000 0.539 108 G N -0.904 107.890 108.800 -0.010 0.000 2.752 108 G HA2 0.441 4.404 3.960 0.006 0.000 0.298 108 G HA3 0.441 4.404 3.960 0.006 0.000 0.298 108 G C 0.140 175.038 174.900 -0.005 0.000 1.434 108 G CA 0.562 45.658 45.100 -0.007 0.000 1.004 108 G HN 0.472 nan 8.290 nan 0.000 0.560 109 S N -0.058 115.640 115.700 -0.003 0.000 2.554 109 S HA 0.400 4.874 4.470 0.006 0.000 0.227 109 S C 1.802 176.403 174.600 0.001 0.000 1.050 109 S CA 1.029 59.227 58.200 -0.002 0.000 0.927 109 S CB 0.533 63.731 63.200 -0.004 0.000 0.859 109 S HN 2.550 nan 8.310 nan 0.000 0.494 110 G N 1.477 110.278 108.800 0.003 0.000 2.321 110 G HA2 0.105 4.069 3.960 0.006 0.000 0.287 110 G HA3 0.105 4.069 3.960 0.006 0.000 0.287 110 G C 1.154 176.058 174.900 0.006 0.000 1.018 110 G CA 0.647 45.749 45.100 0.004 0.000 0.855 110 G HN 1.854 nan 8.290 nan 0.000 0.507 111 G N -1.305 107.500 108.800 0.007 0.000 2.213 111 G HA2 -0.226 3.738 3.960 0.006 0.000 0.236 111 G HA3 -0.226 3.738 3.960 0.006 0.000 0.236 111 G C 0.404 175.309 174.900 0.007 0.000 0.991 111 G CA 0.808 45.913 45.100 0.009 0.000 0.629 111 G HN 1.008 nan 8.290 nan 0.000 0.517 112 E N -0.028 120.174 120.200 0.004 0.000 2.585 112 E HA 0.416 4.769 4.350 0.006 0.000 0.206 112 E C 1.871 178.470 176.600 -0.002 0.000 1.007 112 E CA -0.367 56.035 56.400 0.002 0.000 1.028 112 E CB 0.531 30.232 29.700 0.001 0.000 1.087 112 E HN 0.332 nan 8.360 nan 0.000 0.455 113 L N 1.315 122.536 121.223 -0.003 0.000 1.990 113 L HA -0.304 4.040 4.340 0.006 0.000 0.213 113 L C 2.440 179.302 176.870 -0.013 0.000 1.072 113 L CA 2.154 56.988 54.840 -0.010 0.000 0.755 113 L CB -0.337 41.715 42.059 -0.012 0.000 0.889 113 L HN 0.222 nan 8.230 nan 0.000 0.432 114 Q N -0.729 119.064 119.800 -0.012 0.000 2.077 114 Q HA -0.312 4.032 4.340 0.006 0.000 0.206 114 Q C 2.270 178.268 176.000 -0.004 0.000 0.989 114 Q CA 2.338 58.134 55.803 -0.012 0.000 0.853 114 Q CB -0.285 28.446 28.738 -0.011 0.000 0.907 114 Q HN 0.730 nan 8.270 nan 0.000 0.418 115 E N -0.022 120.177 120.200 -0.002 0.000 2.051 115 E HA -0.204 4.149 4.350 0.006 0.000 0.192 115 E C 2.017 178.617 176.600 -0.000 0.000 0.991 115 E CA 1.358 57.758 56.400 0.000 0.000 0.799 115 E CB -0.176 29.523 29.700 -0.000 0.000 0.748 115 E HN 0.485 nan 8.360 nan 0.000 0.449 116 I N 0.983 121.551 120.570 -0.003 0.000 2.208 116 I HA -0.303 3.870 4.170 0.006 0.000 0.245 116 I C 2.341 178.455 176.117 -0.005 0.000 1.097 116 I CA 0.953 62.250 61.300 -0.006 0.000 1.363 116 I CB -0.168 37.827 38.000 -0.009 0.000 1.051 116 I HN 0.226 nan 8.210 nan 0.000 0.413 117 L N -0.137 121.082 121.223 -0.006 0.000 2.156 117 L HA -0.134 4.210 4.340 0.006 0.000 0.208 117 L C 2.667 179.558 176.870 0.036 0.000 1.095 117 L CA 1.099 55.937 54.840 -0.002 0.000 0.770 117 L CB -0.562 41.487 42.059 -0.017 0.000 0.914 117 L HN 0.178 nan 8.230 nan 0.000 0.439 118 R N 0.169 120.688 120.500 0.031 0.000 2.075 118 R HA -0.061 4.282 4.340 0.006 0.000 0.232 118 R C 2.295 178.616 176.300 0.035 0.000 1.126 118 R CA 1.157 57.281 56.100 0.040 0.000 0.963 118 R CB -0.213 30.099 30.300 0.021 0.000 0.858 118 R HN 0.294 nan 8.270 nan 0.000 0.435 119 I N 0.620 121.202 120.570 0.019 0.000 2.202 119 I HA -0.271 3.903 4.170 0.006 0.000 0.242 119 I C 2.222 178.349 176.117 0.017 0.000 1.091 119 I CA 1.350 62.657 61.300 0.010 0.000 1.368 119 I CB -0.211 37.788 38.000 -0.002 0.000 1.058 119 I HN 0.135 nan 8.210 nan 0.000 0.410 120 I N 0.913 121.494 120.570 0.019 0.000 2.264 120 I HA -0.331 3.843 4.170 0.006 0.000 0.248 120 I C 2.649 178.808 176.117 0.070 0.000 1.111 120 I CA 1.349 62.662 61.300 0.022 0.000 1.382 120 I CB -0.420 37.577 38.000 -0.005 0.000 1.060 120 I HN 0.264 nan 8.210 nan 0.000 0.418 121 K N 1.278 121.752 120.400 0.123 0.000 2.009 121 K HA -0.242 4.082 4.320 0.006 0.000 0.210 121 K C 1.509 178.180 176.600 0.118 0.000 1.049 121 K CA 2.171 58.590 56.287 0.220 0.000 0.929 121 K CB -0.138 32.494 32.500 0.220 0.000 0.714 121 K HN 0.269 nan 8.250 nan 0.000 0.440 122 D N 0.571 121.008 120.400 0.062 0.000 2.310 122 D HA -0.095 4.549 4.640 0.006 0.000 0.212 122 D C 1.074 177.388 176.300 0.024 0.000 0.965 122 D CA 0.994 55.011 54.000 0.030 0.000 0.879 122 D CB 0.132 40.940 40.800 0.013 0.000 0.921 122 D HN 0.395 nan 8.370 nan 0.000 0.510 123 K N -0.026 120.390 120.400 0.027 0.000 2.374 123 K HA 0.110 4.434 4.320 0.006 0.000 0.196 123 K C 0.279 176.894 176.600 0.024 0.000 1.023 123 K CA -0.408 55.885 56.287 0.010 0.000 1.103 123 K CB 0.796 33.288 32.500 -0.012 0.000 0.848 123 K HN -0.029 nan 8.250 nan 0.000 0.528 124 L N 2.555 123.810 121.223 0.054 0.000 2.315 124 L HA 0.108 4.452 4.340 0.006 0.000 0.283 124 L C -0.022 176.884 176.870 0.061 0.000 1.089 124 L CA 0.176 55.057 54.840 0.069 0.000 0.833 124 L CB 0.397 42.533 42.059 0.128 0.000 1.170 124 L HN -0.087 nan 8.230 nan 0.000 0.442 125 K N 5.030 125.458 120.400 0.047 0.000 2.187 125 K HA 0.209 4.532 4.320 0.006 0.000 0.247 125 K C -2.181 174.447 176.600 0.048 0.000 1.019 125 K CA -1.362 54.949 56.287 0.040 0.000 0.893 125 K CB -0.079 32.442 32.500 0.034 0.000 1.025 125 K HN 0.424 nan 8.250 nan 0.000 0.500 126 P HA 0.008 nan 4.420 nan 0.000 0.268 126 P C 0.186 177.513 177.300 0.045 0.000 1.205 126 P CA 0.535 63.659 63.100 0.039 0.000 0.771 126 P CB 0.603 32.318 31.700 0.025 0.000 0.858 127 G N 1.692 110.526 108.800 0.056 0.000 2.162 127 G HA2 -0.172 3.792 3.960 0.006 0.000 0.260 127 G HA3 -0.172 3.792 3.960 0.006 0.000 0.260 127 G C 0.637 175.573 174.900 0.060 0.000 0.976 127 G CA -0.165 44.968 45.100 0.055 0.000 0.655 127 G HN 0.895 nan 8.290 nan 0.000 0.533 128 G N -0.651 108.193 108.800 0.072 0.000 2.569 128 G HA2 0.573 4.537 3.960 0.006 0.000 0.249 128 G HA3 0.573 4.537 3.960 0.006 0.000 0.249 128 G C 0.017 174.951 174.900 0.057 0.000 1.216 128 G CA -0.411 44.726 45.100 0.062 0.000 0.845 128 G HN 0.549 nan 8.290 nan 0.000 0.568 129 R N -0.402 120.114 120.500 0.026 0.000 2.599 129 R HA 0.541 4.885 4.340 0.006 0.000 0.295 129 R C -0.515 175.763 176.300 -0.037 0.000 0.963 129 R CA -0.510 55.593 56.100 0.005 0.000 0.883 129 R CB 2.218 32.528 30.300 0.016 0.000 1.171 129 R HN 0.396 nan 8.270 nan 0.000 0.450 130 I N 3.983 124.496 120.570 -0.094 0.000 2.433 130 I HA 0.468 4.641 4.170 0.006 0.000 0.292 130 I C -0.639 175.443 176.117 -0.060 0.000 1.001 130 I CA -0.762 60.462 61.300 -0.127 0.000 1.119 130 I CB 1.703 39.529 38.000 -0.290 0.000 1.289 130 I HN 0.435 nan 8.210 nan 0.000 0.438 131 I N 6.465 127.017 120.570 -0.031 0.000 2.500 131 I HA 0.334 4.508 4.170 0.006 0.000 0.286 131 I C -0.745 175.368 176.117 -0.007 0.000 1.063 131 I CA -0.633 60.676 61.300 0.014 0.000 1.062 131 I CB 2.114 40.119 38.000 0.008 0.000 1.223 131 I HN 0.136 nan 8.210 nan 0.000 0.435 132 V N 4.516 124.430 119.914 -0.001 0.000 2.398 132 V HA 0.402 4.526 4.120 0.006 0.000 0.286 132 V C 0.154 176.250 176.094 0.004 0.000 1.026 132 V CA -0.486 61.807 62.300 -0.012 0.000 0.868 132 V CB 1.703 33.510 31.823 -0.028 0.000 0.982 132 V HN 0.695 nan 8.190 nan 0.000 0.443 133 T N 4.726 119.277 114.554 -0.004 0.000 2.728 133 T HA 0.627 4.980 4.350 0.006 0.000 0.296 133 T C 0.119 174.818 174.700 -0.002 0.000 0.940 133 T CA -0.167 61.931 62.100 -0.004 0.000 1.013 133 T CB 1.043 69.901 68.868 -0.017 0.000 0.912 133 T HN 0.893 nan 8.240 nan 0.000 0.484 134 A N 3.430 126.253 122.820 0.006 0.000 2.304 134 A HA 0.683 5.007 4.320 0.006 0.000 0.314 134 A C 0.925 178.515 177.584 0.010 0.000 1.187 134 A CA -0.908 51.134 52.037 0.009 0.000 0.810 134 A CB 0.295 19.305 19.000 0.016 0.000 1.183 134 A HN 0.996 nan 8.150 nan 0.000 0.487 135 I N 0.277 120.851 120.570 0.007 0.000 3.939 135 I HA 0.356 4.529 4.170 0.006 0.000 0.313 135 I C -0.312 175.811 176.117 0.011 0.000 1.274 135 I CA 0.019 61.322 61.300 0.006 0.000 1.301 135 I CB -0.017 37.982 38.000 -0.001 0.000 1.105 135 I HN 0.349 nan 8.210 nan 0.000 0.427 136 L N 2.107 123.339 121.223 0.015 0.000 2.312 136 L HA 0.212 4.555 4.340 0.006 0.000 0.281 136 L C 1.143 178.032 176.870 0.032 0.000 1.070 136 L CA -0.532 54.320 54.840 0.020 0.000 0.805 136 L CB 1.982 44.054 42.059 0.022 0.000 1.174 136 L HN 0.211 nan 8.230 nan 0.000 0.434 137 L N 2.671 123.912 121.223 0.029 0.000 2.079 137 L HA -0.200 4.144 4.340 0.006 0.000 0.210 137 L C 2.054 178.968 176.870 0.074 0.000 1.081 137 L CA 1.966 56.829 54.840 0.038 0.000 0.752 137 L CB -0.367 41.701 42.059 0.015 0.000 0.896 137 L HN 0.629 nan 8.230 nan 0.000 0.433 138 E N -0.622 119.621 120.200 0.072 0.000 2.077 138 E HA -0.148 4.206 4.350 0.006 0.000 0.193 138 E C 2.076 178.768 176.600 0.153 0.000 0.989 138 E CA 1.839 58.314 56.400 0.125 0.000 0.800 138 E CB -0.709 29.043 29.700 0.087 0.000 0.746 138 E HN 0.517 nan 8.360 nan 0.000 0.452 139 T N 0.953 115.558 114.554 0.085 0.000 2.788 139 T HA -0.129 4.225 4.350 0.006 0.000 0.268 139 T C 1.578 176.308 174.700 0.051 0.000 1.044 139 T CA 1.306 63.438 62.100 0.054 0.000 1.139 139 T CB -0.140 68.745 68.868 0.029 0.000 0.867 139 T HN 0.115 nan 8.240 nan 0.000 0.454 140 K N 0.270 120.714 120.400 0.073 0.000 2.057 140 K HA -0.044 4.280 4.320 0.006 0.000 0.207 140 K C 1.964 178.619 176.600 0.091 0.000 1.049 140 K CA 1.203 57.531 56.287 0.067 0.000 0.931 140 K CB -0.306 32.238 32.500 0.073 0.000 0.714 140 K HN 0.272 nan 8.250 nan 0.000 0.440 141 F N 2.454 122.399 119.950 -0.008 0.000 2.039 141 F HA -0.175 4.354 4.527 0.004 0.000 0.294 141 F C 2.345 178.140 175.800 -0.007 0.000 1.130 141 F CA 1.653 59.648 58.000 -0.008 0.000 1.189 141 F CB -0.490 38.507 39.000 -0.005 0.000 0.983 141 F HN -0.072 nan 8.300 nan 0.000 0.471 142 E N 1.296 121.383 120.200 -0.188 0.000 2.070 142 E HA -0.099 4.254 4.350 0.006 0.000 0.197 142 E C 1.165 177.631 176.600 -0.223 0.000 1.004 142 E CA 1.064 57.306 56.400 -0.264 0.000 0.805 142 E CB -0.860 28.818 29.700 -0.035 0.000 0.744 142 E HN 0.472 nan 8.360 nan 0.000 0.451 146 C N 1.522 120.724 119.300 -0.162 0.000 2.436 146 C HA 0.040 4.503 4.460 0.006 0.000 0.277 146 C C 2.445 177.430 174.990 -0.009 0.000 1.241 146 C CA 1.167 60.139 59.018 -0.077 0.000 1.721 146 C CB -1.150 26.546 27.740 -0.073 0.000 2.043 146 C HN 0.533 nan 8.230 nan 0.000 0.472 147 L N 0.197 121.411 121.223 -0.014 0.000 2.191 147 L HA -0.112 4.231 4.340 0.006 0.000 0.212 147 L C 2.966 179.923 176.870 0.145 0.000 1.103 147 L CA 1.273 56.160 54.840 0.078 0.000 0.769 147 L CB -0.636 41.392 42.059 -0.052 0.000 0.908 147 L HN 0.389 nan 8.230 nan 0.000 0.438 148 R N -0.092 120.429 120.500 0.035 0.000 2.062 148 R HA -0.120 4.224 4.340 0.006 0.000 0.229 148 R C 1.768 178.078 176.300 0.018 0.000 1.128 148 R CA 1.389 57.504 56.100 0.025 0.000 0.960 148 R CB -0.333 29.956 30.300 -0.018 0.000 0.855 148 R HN 0.326 nan 8.270 nan 0.000 0.432 149 D N 0.857 121.259 120.400 0.002 0.000 2.218 149 D HA -0.117 4.527 4.640 0.006 0.000 0.204 149 D C 1.563 177.860 176.300 -0.004 0.000 0.976 149 D CA 0.990 54.984 54.000 -0.008 0.000 0.853 149 D CB -0.006 40.783 40.800 -0.018 0.000 0.939 149 D HN 0.206 nan 8.370 nan 0.000 0.481 150 L N -0.775 120.472 121.223 0.039 0.000 2.612 150 L HA 0.222 4.566 4.340 0.006 0.000 0.230 150 L C 1.352 178.114 176.870 -0.179 0.000 1.140 150 L CA 0.230 55.075 54.840 0.007 0.000 0.896 150 L CB -0.037 42.133 42.059 0.185 0.000 1.065 150 L HN 0.105 nan 8.230 nan 0.000 0.447 151 G N -0.304 108.417 108.800 -0.131 0.000 2.141 151 G HA2 -0.285 3.678 3.960 0.006 0.000 0.242 151 G HA3 -0.285 3.678 3.960 0.006 0.000 0.242 151 G C 0.058 174.797 174.900 -0.267 0.000 0.982 151 G CA -0.402 44.568 45.100 -0.217 0.000 0.662 151 G HN 0.197 nan 8.290 nan 0.000 0.527 152 F N 0.575 120.504 119.950 -0.036 0.000 2.378 152 F HA 0.531 5.062 4.527 0.006 0.000 0.325 152 F C 0.688 176.460 175.800 -0.048 0.000 1.097 152 F CA -0.770 57.207 58.000 -0.037 0.000 1.079 152 F CB 0.939 39.916 39.000 -0.039 0.000 1.240 152 F HN -0.065 nan 8.300 nan 0.000 0.519 153 D N 1.879 122.385 120.400 0.177 0.000 2.313 153 D HA 0.304 4.948 4.640 0.006 0.000 0.239 153 D C -0.913 175.396 176.300 0.015 0.000 1.142 153 D CA 0.066 54.102 54.000 0.061 0.000 0.847 153 D CB 1.098 41.922 40.800 0.041 0.000 1.082 153 D HN 0.119 nan 8.370 nan 0.000 0.480 154 V N 4.721 124.609 119.914 -0.043 0.000 2.547 154 V HA 0.478 4.601 4.120 0.006 0.000 0.299 154 V C 0.419 176.365 176.094 -0.247 0.000 1.040 154 V CA -0.898 61.312 62.300 -0.149 0.000 0.913 154 V CB 1.839 33.597 31.823 -0.108 0.000 0.992 154 V HN 0.508 nan 8.190 nan 0.000 0.449 155 N N 2.736 121.144 118.700 -0.487 0.000 2.262 155 N HA 0.664 5.408 4.740 0.006 0.000 0.295 155 N C -1.364 173.828 175.510 -0.530 0.000 1.161 155 N CA -0.456 52.250 53.050 -0.575 0.000 0.767 155 N CB 3.253 41.204 38.487 -0.893 0.000 1.499 155 N HN 0.657 nan 8.380 nan 0.000 0.476 156 I N 0.173 120.617 120.570 -0.210 0.000 2.619 156 I HA 0.373 4.546 4.170 0.006 0.000 0.292 156 I C -1.220 174.953 176.117 0.093 0.000 1.100 156 I CA -0.231 61.053 61.300 -0.027 0.000 1.043 156 I CB 2.097 40.086 38.000 -0.019 0.000 1.239 156 I HN 0.342 nan 8.210 nan 0.000 0.420 157 T N 5.333 119.988 114.554 0.168 0.000 2.879 157 T HA 0.317 4.671 4.350 0.006 0.000 0.290 157 T C -1.140 173.607 174.700 0.078 0.000 0.993 157 T CA -0.372 61.808 62.100 0.133 0.000 0.975 157 T CB 1.451 70.418 68.868 0.165 0.000 0.981 157 T HN 0.599 nan 8.240 nan 0.000 0.439 158 E N 3.437 123.667 120.200 0.050 0.000 2.129 158 E HA 0.527 4.880 4.350 0.006 0.000 0.268 158 E C -1.139 175.474 176.600 0.022 0.000 0.900 158 E CA -0.567 55.852 56.400 0.033 0.000 0.755 158 E CB 0.600 30.316 29.700 0.027 0.000 1.117 158 E HN 0.479 nan 8.360 nan 0.000 0.410 159 L N 4.609 125.840 121.223 0.014 0.000 2.282 159 L HA 0.459 4.803 4.340 0.006 0.000 0.288 159 L C -0.170 176.702 176.870 0.003 0.000 1.033 159 L CA -0.757 54.087 54.840 0.006 0.000 0.807 159 L CB 1.358 43.416 42.059 -0.001 0.000 1.209 159 L HN 0.527 nan 8.230 nan 0.000 0.423 160 N N 4.823 123.525 118.700 0.003 0.000 2.511 160 N HA 0.491 5.235 4.740 0.006 0.000 0.249 160 N C -0.931 174.578 175.510 -0.000 0.000 0.971 160 N CA -0.302 52.749 53.050 0.002 0.000 0.938 160 N CB 1.958 40.447 38.487 0.003 0.000 1.131 160 N HN 0.413 nan 8.380 nan 0.000 0.505 161 I N 1.475 122.043 120.570 -0.002 0.000 2.412 161 I HA 0.553 4.726 4.170 0.006 0.000 0.296 161 I C 0.108 176.223 176.117 -0.002 0.000 0.987 161 I CA -0.732 60.566 61.300 -0.003 0.000 1.180 161 I CB 1.831 39.827 38.000 -0.006 0.000 1.340 161 I HN 0.327 nan 8.210 nan 0.000 0.455 162 A N 6.331 129.150 122.820 -0.001 0.000 2.374 162 A HA 0.817 5.140 4.320 0.006 0.000 0.305 162 A C -0.695 176.889 177.584 0.001 0.000 1.053 162 A CA -0.715 51.322 52.037 -0.000 0.000 0.726 162 A CB 1.163 20.163 19.000 0.001 0.000 1.229 162 A HN 0.734 nan 8.150 nan 0.000 0.431 163 R N 1.378 121.879 120.500 0.001 0.000 2.534 163 R HA 0.545 4.889 4.340 0.006 0.000 0.301 163 R C 0.373 176.675 176.300 0.003 0.000 0.961 163 R CA -0.575 55.526 56.100 0.002 0.000 0.871 163 R CB 2.226 32.528 30.300 0.003 0.000 1.170 163 R HN 0.871 nan 8.270 nan 0.000 0.446 164 G N 1.869 110.671 108.800 0.003 0.000 2.491 164 G HA2 0.156 4.119 3.960 0.006 0.000 0.242 164 G HA3 0.156 4.119 3.960 0.006 0.000 0.242 164 G C -0.473 174.430 174.900 0.004 0.000 1.266 164 G CA -0.251 44.851 45.100 0.003 0.000 0.844 164 G HN 0.478 nan 8.290 nan 0.000 0.571 165 R N 1.131 121.633 120.500 0.004 0.000 2.686 165 R HA 0.584 4.928 4.340 0.006 0.000 0.283 165 R C -0.452 175.850 176.300 0.004 0.000 0.978 165 R CA -0.818 55.285 56.100 0.005 0.000 0.897 165 R CB 1.705 32.007 30.300 0.005 0.000 1.192 165 R HN 0.619 nan 8.270 nan 0.000 0.457 166 A N 4.642 127.464 122.820 0.004 0.000 2.396 166 A HA 0.221 4.545 4.320 0.006 0.000 0.279 166 A C 0.030 177.616 177.584 0.003 0.000 1.165 166 A CA -0.469 51.570 52.037 0.004 0.000 0.824 166 A CB 0.374 19.377 19.000 0.004 0.000 1.100 166 A HN 0.684 nan 8.150 nan 0.000 0.516 167 L N 2.095 123.319 121.223 0.003 0.000 2.540 167 L HA 0.384 4.728 4.340 0.006 0.000 0.188 167 L C 0.169 177.041 176.870 0.002 0.000 1.294 167 L CA 0.930 55.771 54.840 0.003 0.000 2.669 167 L CB -0.048 42.013 42.059 0.002 0.000 2.507 167 L HN 0.562 nan 8.230 nan 0.000 1.090 168 D N 0.682 121.083 120.400 0.002 0.000 2.631 168 D HA 0.264 4.908 4.640 0.006 0.000 0.227 168 D C 0.448 176.749 176.300 0.002 0.000 1.146 168 D CA 0.137 54.138 54.000 0.002 0.000 1.009 168 D CB 0.290 41.091 40.800 0.002 0.000 1.057 168 D HN 0.327 nan 8.370 nan 0.000 0.509 169 R N -0.728 119.773 120.500 0.002 0.000 3.902 169 R HA -0.178 4.166 4.340 0.006 0.000 0.445 169 R C 1.128 177.429 176.300 0.002 0.000 0.709 169 R CA 1.579 57.680 56.100 0.002 0.000 1.607 169 R CB -1.432 28.869 30.300 0.002 0.000 2.233 169 R HN 0.425 nan 8.270 nan 0.000 0.430 170 G N -0.437 108.364 108.800 0.002 0.000 2.531 170 G HA2 0.591 4.555 3.960 0.006 0.000 0.313 170 G HA3 0.591 4.555 3.960 0.006 0.000 0.313 170 G C -0.162 174.740 174.900 0.002 0.000 1.238 170 G CA 0.010 45.112 45.100 0.002 0.000 0.994 170 G HN 0.025 nan 8.290 nan 0.000 0.493 175 S N 4.772 120.473 115.700 0.001 0.000 2.646 175 S HA 0.831 5.305 4.470 0.006 0.000 0.276 175 S C -0.375 174.224 174.600 -0.001 0.000 1.222 175 S CA -0.896 57.304 58.200 -0.000 0.000 1.014 175 S CB 1.811 65.011 63.200 0.000 0.000 0.991 175 S HN 0.703 nan 8.310 nan 0.000 0.533 176 R N 0.984 121.482 120.500 -0.003 0.000 2.732 176 R HA 0.436 4.779 4.340 0.006 0.000 0.278 176 R C -0.591 175.706 176.300 -0.004 0.000 0.976 176 R CA -0.971 55.126 56.100 -0.005 0.000 0.963 176 R CB 0.677 30.972 30.300 -0.008 0.000 1.150 176 R HN 0.627 nan 8.270 nan 0.000 0.478 177 N N 3.325 122.022 118.700 -0.005 0.000 2.407 177 N HA 0.049 4.792 4.740 0.006 0.000 0.250 177 N C -2.142 173.365 175.510 -0.004 0.000 1.236 177 N CA -0.688 52.359 53.050 -0.004 0.000 0.879 177 N CB 0.109 38.593 38.487 -0.005 0.000 1.088 177 N HN 0.346 nan 8.380 nan 0.000 0.450 178 P HA 0.086 nan 4.420 nan 0.000 0.269 178 P C -0.654 176.646 177.300 0.001 0.000 1.209 178 P CA -0.070 63.030 63.100 0.001 0.000 0.776 178 P CB 0.785 32.488 31.700 0.005 0.000 0.876 179 V N 1.574 121.489 119.914 0.002 0.000 2.686 179 V HA 0.611 4.735 4.120 0.006 0.000 0.306 179 V C 0.076 176.176 176.094 0.011 0.000 1.065 179 V CA -0.838 61.463 62.300 0.002 0.000 0.894 179 V CB 1.826 33.644 31.823 -0.008 0.000 1.004 179 V HN 0.806 nan 8.190 nan 0.000 0.424 180 A N 5.198 128.028 122.820 0.017 0.000 2.325 180 A HA 0.941 5.265 4.320 0.006 0.000 0.333 180 A C -0.969 176.638 177.584 0.039 0.000 1.155 180 A CA -0.588 51.468 52.037 0.032 0.000 0.814 180 A CB 1.027 20.047 19.000 0.034 0.000 1.206 180 A HN 0.798 nan 8.150 nan 0.000 0.482 181 L N 2.609 123.874 121.223 0.070 0.000 2.316 181 L HA 0.409 4.753 4.340 0.006 0.000 0.280 181 L C -1.307 175.673 176.870 0.184 0.000 1.006 181 L CA -0.472 54.429 54.840 0.102 0.000 0.836 181 L CB 1.391 43.499 42.059 0.082 0.000 1.221 181 L HN 0.549 nan 8.230 nan 0.000 0.418 182 I N 4.648 125.284 120.570 0.110 0.000 2.312 182 I HA 0.307 4.481 4.170 0.006 0.000 0.290 182 I C -0.341 175.815 176.117 0.065 0.000 1.008 182 I CA -0.211 61.109 61.300 0.034 0.000 1.226 182 I CB 0.546 38.528 38.000 -0.031 0.000 1.371 182 I HN 0.327 nan 8.210 nan 0.000 0.468 183 Y N 2.816 123.079 120.300 -0.063 0.000 2.576 183 Y HA 0.869 5.421 4.550 0.002 0.000 0.346 183 Y C 0.027 175.875 175.900 -0.087 0.000 1.018 183 Y CA -1.273 56.778 58.100 -0.082 0.000 1.050 183 Y CB 0.871 39.296 38.460 -0.058 0.000 1.280 183 Y HN 0.530 nan 8.280 nan 0.000 0.474 184 T N -0.870 113.650 114.554 -0.057 0.000 2.912 184 T HA 0.650 5.003 4.350 0.006 0.000 0.280 184 T C 0.534 175.271 174.700 0.062 0.000 0.989 184 T CA -0.345 61.701 62.100 -0.091 0.000 0.995 184 T CB 1.074 69.767 68.868 -0.292 0.000 1.077 184 T HN 1.199 nan 8.240 nan 0.000 0.531 185 G N 0.633 109.487 108.800 0.091 0.000 2.398 185 G HA2 0.452 4.416 3.960 0.006 0.000 0.246 185 G HA3 0.452 4.416 3.960 0.006 0.000 0.246 185 G C 0.112 175.085 174.900 0.121 0.000 1.289 185 G CA -0.644 44.523 45.100 0.112 0.000 0.869 185 G HN 0.780 nan 8.290 nan 0.000 0.543 186 V N 0.000 119.977 119.914 0.105 0.000 2.409 186 V HA 0.000 4.124 4.120 0.006 0.000 0.244 186 V CA 0.000 62.349 62.300 0.082 0.000 1.235 186 V CB 0.000 31.862 31.823 0.066 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556