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 1l3b_1_C 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 0.000 176.156 176.117 0.066 0.000 1.063 2 I CA 0.000 61.211 61.300 -0.148 0.000 1.566 2 I CB 0.000 37.721 38.000 -0.465 0.000 1.214 3 P HA 0.266 nan 4.420 nan 0.000 0.274 3 P C -0.061 177.397 177.300 0.263 0.000 1.237 3 P CA -0.063 63.115 63.100 0.129 0.000 0.793 3 P CB 1.208 32.945 31.700 0.062 0.000 0.977 4 D N 0.994 121.535 120.400 0.235 0.000 2.127 4 D HA -0.249 4.391 4.640 0.000 0.000 0.190 4 D C 1.259 177.717 176.300 0.263 0.000 1.000 4 D CA 2.263 56.413 54.000 0.251 0.000 0.839 4 D CB -0.981 39.876 40.800 0.095 0.000 0.955 4 D HN 0.608 nan 8.370 nan 0.000 0.446 5 D N 0.110 120.597 120.400 0.145 0.000 2.411 5 D HA -0.159 4.481 4.640 0.000 0.000 0.226 5 D C 1.108 177.463 176.300 0.093 0.000 0.988 5 D CA 0.830 54.891 54.000 0.103 0.000 0.938 5 D CB -0.321 40.515 40.800 0.060 0.000 0.883 5 D HN 0.336 nan 8.370 nan 0.000 0.525 6 E N -1.464 118.795 120.200 0.099 0.000 2.498 6 E HA 0.138 4.488 4.350 0.000 0.000 0.203 6 E C -0.247 176.330 176.600 -0.038 0.000 1.013 6 E CA -0.406 55.995 56.400 0.001 0.000 0.927 6 E CB 0.282 29.942 29.700 -0.068 0.000 1.012 6 E HN 0.246 nan 8.360 nan 0.000 0.482 7 F N 0.701 120.683 119.950 0.054 0.000 2.380 7 F HA 0.279 4.806 4.527 0.000 0.000 0.325 7 F C 0.707 176.526 175.800 0.031 0.000 1.136 7 F CA -0.538 57.496 58.000 0.056 0.000 1.171 7 F CB 0.706 39.732 39.000 0.044 0.000 1.230 7 F HN -0.185 nan 8.300 nan 0.000 0.554 8 I N 2.989 123.699 120.570 0.233 0.000 2.322 8 I HA 0.133 4.303 4.170 0.000 0.000 0.292 8 I C 0.139 176.332 176.117 0.127 0.000 1.060 8 I CA -0.215 61.160 61.300 0.126 0.000 1.309 8 I CB 0.616 38.663 38.000 0.078 0.000 1.415 8 I HN 0.560 nan 8.210 nan 0.000 0.492 9 K N 4.559 125.014 120.400 0.092 0.000 2.488 9 K HA 0.409 4.729 4.320 0.000 0.000 0.255 9 K C -0.070 176.554 176.600 0.040 0.000 1.036 9 K CA -0.531 55.792 56.287 0.061 0.000 0.990 9 K CB 0.516 33.045 32.500 0.048 0.000 1.304 9 K HN 0.489 nan 8.250 nan 0.000 0.505 10 N N -0.257 118.458 118.700 0.026 0.000 2.827 10 N HA 0.066 4.806 4.740 0.000 0.000 0.248 10 N C -2.547 172.970 175.510 0.012 0.000 1.074 10 N CA -1.008 52.054 53.050 0.019 0.000 1.042 10 N CB 1.493 39.991 38.487 0.018 0.000 1.684 10 N HN 0.215 nan 8.380 nan 0.000 0.542 11 P HA -0.137 nan 4.420 nan 0.000 0.219 11 P C 1.047 178.350 177.300 0.004 0.000 1.146 11 P CA 1.416 64.520 63.100 0.007 0.000 0.808 11 P CB 0.309 32.013 31.700 0.007 0.000 0.779 12 S N -1.100 114.603 115.700 0.005 0.000 2.439 12 S HA 0.041 4.511 4.470 0.000 0.000 0.224 12 S C 0.995 175.596 174.600 0.002 0.000 1.029 12 S CA -0.016 58.186 58.200 0.004 0.000 0.946 12 S CB -0.953 62.250 63.200 0.005 0.000 0.797 12 S HN -0.058 nan 8.310 nan 0.000 0.504 13 V N 5.193 125.108 119.914 0.003 0.000 2.406 13 V HA 0.415 4.535 4.120 0.000 0.000 0.272 13 V C -1.823 174.266 176.094 -0.008 0.000 1.043 13 V CA -2.099 60.201 62.300 -0.001 0.000 0.915 13 V CB 0.729 32.554 31.823 0.003 0.000 0.988 13 V HN 0.346 nan 8.190 nan 0.000 0.466 14 P HA 0.396 nan 4.420 nan 0.000 0.275 14 P C 0.435 177.710 177.300 -0.041 0.000 1.270 14 P CA 0.819 63.906 63.100 -0.023 0.000 0.791 14 P CB 0.685 32.373 31.700 -0.021 0.000 1.089 15 G N -0.657 108.112 108.800 -0.052 0.000 2.660 15 G HA2 -0.098 3.862 3.960 0.000 0.000 0.215 15 G HA3 -0.098 3.862 3.960 0.000 0.000 0.215 15 G C -2.752 172.090 174.900 -0.097 0.000 1.345 15 G CA -0.354 44.693 45.100 -0.089 0.000 0.877 15 G HN 0.718 nan 8.290 nan 0.000 0.549 16 P HA 0.372 nan 4.420 nan 0.000 0.274 16 P C 0.256 177.424 177.300 -0.220 0.000 1.246 16 P CA 0.133 63.044 63.100 -0.315 0.000 0.795 16 P CB 0.399 31.701 31.700 -0.663 0.000 1.006 17 T N 0.860 115.283 114.554 -0.219 0.000 2.930 17 T HA 0.315 4.665 4.350 0.000 0.000 0.306 17 T C 0.857 175.487 174.700 -0.115 0.000 1.045 17 T CA -0.027 61.993 62.100 -0.133 0.000 1.134 17 T CB 0.240 69.042 68.868 -0.110 0.000 0.961 17 T HN 0.595 nan 8.240 nan 0.000 0.545 21 V N 1.217 121.118 119.914 -0.022 0.000 2.346 21 V HA -0.083 4.037 4.120 0.000 0.000 0.244 21 V C 2.063 178.136 176.094 -0.036 0.000 1.037 21 V CA 1.883 64.165 62.300 -0.030 0.000 1.029 21 V CB -0.346 31.459 31.823 -0.030 0.000 0.663 21 V HN 0.139 nan 8.190 nan 0.000 0.454 22 R N -0.763 119.716 120.500 -0.035 0.000 2.127 22 R HA -0.218 4.122 4.340 0.000 0.000 0.238 22 R C 2.393 178.677 176.300 -0.026 0.000 1.134 22 R CA 1.720 57.800 56.100 -0.033 0.000 0.975 22 R CB -0.895 29.389 30.300 -0.027 0.000 0.865 22 R HN 0.556 nan 8.270 nan 0.000 0.447 23 C N 0.589 119.876 119.300 -0.022 0.000 2.436 23 C HA -0.080 4.380 4.460 0.000 0.000 0.277 23 C C 2.528 177.493 174.990 -0.041 0.000 1.241 23 C CA 0.614 59.617 59.018 -0.024 0.000 1.721 23 C CB -0.924 26.805 27.740 -0.018 0.000 2.043 23 C HN 0.459 nan 8.230 nan 0.000 0.472 24 L N 1.096 122.289 121.223 -0.050 0.000 2.093 24 L HA 0.184 4.524 4.340 0.000 0.000 0.208 24 L C 1.293 178.103 176.870 -0.099 0.000 1.085 24 L CA 1.457 56.250 54.840 -0.077 0.000 0.755 24 L CB -0.903 41.110 42.059 -0.078 0.000 0.904 24 L HN 0.324 nan 8.230 nan 0.000 0.435 28 L N 2.004 123.136 121.223 -0.152 0.000 2.141 28 L HA 0.014 4.354 4.340 0.000 0.000 0.209 28 L C 2.764 179.581 176.870 -0.088 0.000 1.094 28 L CA 1.804 56.530 54.840 -0.190 0.000 0.763 28 L CB -0.613 41.223 42.059 -0.371 0.000 0.908 28 L HN 0.545 nan 8.230 nan 0.000 0.437 29 A N -0.380 122.402 122.820 -0.064 0.000 1.972 29 A HA -0.192 4.128 4.320 0.000 0.000 0.219 29 A C 1.053 178.629 177.584 -0.013 0.000 1.169 29 A CA 0.798 52.819 52.037 -0.027 0.000 0.635 29 A CB -0.346 18.641 19.000 -0.022 0.000 0.810 29 A HN 0.547 nan 8.150 nan 0.000 0.446 30 E N -1.062 119.127 120.200 -0.020 0.000 2.210 30 E HA -0.154 4.196 4.350 0.000 0.000 0.201 30 E C -2.215 174.385 176.600 0.000 0.000 1.339 30 E CA 0.160 56.554 56.400 -0.009 0.000 0.699 30 E CB -1.723 27.976 29.700 -0.002 0.000 1.126 30 E HN 0.493 nan 8.360 nan 0.000 0.355 31 P HA 0.093 nan 4.420 nan 0.000 0.265 31 P C 0.188 177.492 177.300 0.007 0.000 1.187 31 P CA 0.331 63.434 63.100 0.005 0.000 0.766 31 P CB 0.844 32.546 31.700 0.002 0.000 0.820 32 G N 1.271 110.078 108.800 0.011 0.000 2.617 32 G HA2 0.226 4.186 3.960 0.000 0.000 0.306 32 G HA3 0.226 4.186 3.960 0.000 0.000 0.306 32 G C 0.212 175.119 174.900 0.013 0.000 1.360 32 G CA -0.697 44.410 45.100 0.011 0.000 0.983 32 G HN 0.277 nan 8.290 nan 0.000 0.496 33 K N 0.764 121.170 120.400 0.010 0.000 2.520 33 K HA -0.089 4.231 4.320 0.000 0.000 0.197 33 K C 0.852 177.460 176.600 0.013 0.000 1.044 33 K CA 0.768 57.060 56.287 0.009 0.000 0.938 33 K CB 0.211 32.715 32.500 0.006 0.000 0.767 33 K HN 0.327 nan 8.250 nan 0.000 0.481 34 N N 0.481 119.191 118.700 0.017 0.000 2.177 34 N HA 0.019 4.759 4.740 0.000 0.000 0.218 34 N C -0.715 174.812 175.510 0.029 0.000 1.182 34 N CA 0.129 53.192 53.050 0.021 0.000 0.882 34 N CB 0.668 39.166 38.487 0.019 0.000 1.052 34 N HN 0.055 nan 8.380 nan 0.000 0.519 35 D N 0.724 121.141 120.400 0.029 0.000 2.304 35 D HA 0.171 4.811 4.640 0.000 0.000 0.250 35 D C 0.004 176.336 176.300 0.054 0.000 1.107 35 D CA -0.042 53.981 54.000 0.038 0.000 0.885 35 D CB 2.348 43.168 40.800 0.033 0.000 1.192 35 D HN -0.241 nan 8.370 nan 0.000 0.436 36 V N 2.127 122.084 119.914 0.071 0.000 2.350 36 V HA 0.594 4.714 4.120 0.000 0.000 0.276 36 V C 0.424 176.590 176.094 0.121 0.000 1.028 36 V CA -0.507 61.863 62.300 0.118 0.000 0.860 36 V CB 0.961 32.865 31.823 0.136 0.000 0.990 36 V HN 0.658 nan 8.190 nan 0.000 0.453 37 A N 4.634 127.539 122.820 0.142 0.000 2.350 37 A HA 0.953 5.273 4.320 0.000 0.000 0.318 37 A C -0.870 176.828 177.584 0.191 0.000 1.132 37 A CA -0.725 51.385 52.037 0.122 0.000 0.811 37 A CB 2.199 21.242 19.000 0.073 0.000 1.313 37 A HN 0.972 nan 8.150 nan 0.000 0.454 38 V N 0.309 120.298 119.914 0.126 0.000 2.760 38 V HA 0.622 4.742 4.120 0.000 0.000 0.309 38 V C -1.980 174.160 176.094 0.075 0.000 1.077 38 V CA -0.495 61.886 62.300 0.134 0.000 0.910 38 V CB 2.065 33.933 31.823 0.076 0.000 1.008 38 V HN 0.970 nan 8.190 nan 0.000 0.424 39 D N 4.217 124.662 120.400 0.076 0.000 2.453 39 D HA 0.468 5.108 4.640 0.000 0.000 0.238 39 D C -0.708 175.613 176.300 0.035 0.000 1.088 39 D CA -0.099 53.926 54.000 0.042 0.000 0.854 39 D CB 1.787 42.609 40.800 0.035 0.000 1.076 39 D HN 0.413 nan 8.370 nan 0.000 0.533 40 V N 3.809 123.735 119.914 0.020 0.000 2.372 40 V HA 0.533 4.653 4.120 0.000 0.000 0.261 40 V C 1.315 177.413 176.094 0.007 0.000 1.055 40 V CA 0.382 62.691 62.300 0.015 0.000 0.930 40 V CB 0.697 32.524 31.823 0.007 0.000 1.031 40 V HN 0.905 nan 8.190 nan 0.000 0.479 41 G N 3.902 112.708 108.800 0.009 0.000 2.164 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.212 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.212 41 G C 0.923 175.821 174.900 -0.003 0.000 1.031 41 G CA 0.292 45.394 45.100 0.002 0.000 0.730 41 G HN 1.275 nan 8.290 nan 0.000 0.501 42 C N -1.186 118.117 119.300 0.005 0.000 2.400 42 C HA 0.201 4.661 4.460 0.000 0.000 0.278 42 C C 3.080 178.062 174.990 -0.014 0.000 1.183 42 C CA 1.359 60.378 59.018 0.001 0.000 1.837 42 C CB -1.342 26.408 27.740 0.016 0.000 2.129 42 C HN 2.609 nan 8.230 nan 0.000 0.485 43 G N 0.622 109.415 108.800 -0.011 0.000 2.622 43 G HA2 -0.377 3.583 3.960 0.000 0.000 0.307 43 G HA3 -0.377 3.583 3.960 0.000 0.000 0.307 43 G C 0.841 175.729 174.900 -0.019 0.000 1.226 43 G CA 1.672 46.760 45.100 -0.021 0.000 0.997 43 G HN 0.758 nan 8.290 nan 0.000 0.551 44 T N 1.431 115.957 114.554 -0.048 0.000 2.881 44 T HA 0.285 4.635 4.350 0.000 0.000 0.270 44 T C 2.195 176.895 174.700 -0.000 0.000 1.068 44 T CA 2.600 64.677 62.100 -0.038 0.000 1.131 44 T CB -0.496 68.304 68.868 -0.113 0.000 0.871 44 T HN 2.481 nan 8.240 nan 0.000 0.479 45 G N -0.039 108.743 108.800 -0.029 0.000 2.154 45 G HA2 -0.126 3.834 3.960 0.000 0.000 0.186 45 G HA3 -0.126 3.834 3.960 0.000 0.000 0.186 45 G C 0.923 175.852 174.900 0.047 0.000 1.000 45 G CA 0.182 45.306 45.100 0.040 0.000 0.664 45 G HN 0.640 nan 8.290 nan 0.000 0.513 46 G N 0.642 109.341 108.800 -0.168 0.000 2.552 46 G HA2 -0.053 3.907 3.960 0.000 0.000 0.216 46 G HA3 -0.053 3.907 3.960 0.000 0.000 0.216 46 G C 1.846 176.740 174.900 -0.010 0.000 1.240 46 G CA 2.553 47.512 45.100 -0.235 0.000 0.796 46 G HN 1.027 nan 8.290 nan 0.000 0.568 47 V N 0.988 120.876 119.914 -0.044 0.000 2.324 47 V HA -0.222 3.898 4.120 0.000 0.000 0.250 47 V C 3.155 179.261 176.094 0.020 0.000 1.060 47 V CA 2.444 64.739 62.300 -0.009 0.000 1.042 47 V CB -1.196 30.615 31.823 -0.021 0.000 0.650 47 V HN 0.424 nan 8.190 nan 0.000 0.450 48 T N 0.273 114.844 114.554 0.028 0.000 2.803 48 T HA -0.129 4.221 4.350 0.000 0.000 0.269 48 T C 1.911 176.643 174.700 0.054 0.000 1.052 48 T CA 1.114 63.237 62.100 0.039 0.000 1.136 48 T CB -0.243 68.649 68.868 0.040 0.000 0.864 48 T HN 0.144 nan 8.240 nan 0.000 0.467 49 L N 1.241 122.521 121.223 0.094 0.000 2.017 49 L HA -0.052 4.288 4.340 0.000 0.000 0.208 49 L C 2.553 179.457 176.870 0.056 0.000 1.073 49 L CA 1.882 56.786 54.840 0.107 0.000 0.745 49 L CB -0.978 41.206 42.059 0.208 0.000 0.894 49 L HN 0.213 nan 8.230 nan 0.000 0.432 50 E N -0.049 120.183 120.200 0.054 0.000 2.031 50 E HA -0.205 4.145 4.350 0.000 0.000 0.193 50 E C 2.348 178.956 176.600 0.013 0.000 0.994 50 E CA 1.012 57.427 56.400 0.024 0.000 0.800 50 E CB -0.510 29.203 29.700 0.022 0.000 0.752 50 E HN 0.433 nan 8.360 nan 0.000 0.447 51 L N 0.614 121.847 121.223 0.016 0.000 2.046 51 L HA -0.165 4.175 4.340 0.000 0.000 0.208 51 L C 2.549 179.424 176.870 0.009 0.000 1.077 51 L CA 1.109 55.956 54.840 0.012 0.000 0.747 51 L CB -0.680 41.389 42.059 0.017 0.000 0.896 51 L HN 0.069 nan 8.230 nan 0.000 0.432 52 A N 0.469 123.296 122.820 0.011 0.000 1.940 52 A HA -0.251 4.069 4.320 0.000 0.000 0.221 52 A C 2.075 179.660 177.584 0.001 0.000 1.190 52 A CA 2.117 54.157 52.037 0.004 0.000 0.647 52 A CB -1.298 17.711 19.000 0.014 0.000 0.821 52 A HN 0.494 nan 8.150 nan 0.000 0.457 53 G N -2.261 106.540 108.800 0.002 0.000 3.383 53 G HA2 0.350 4.310 3.960 0.000 0.000 0.251 53 G HA3 0.350 4.310 3.960 0.000 0.000 0.251 53 G C 1.011 175.910 174.900 -0.003 0.000 1.203 53 G CA 0.244 45.343 45.100 -0.002 0.000 0.852 53 G HN 0.529 nan 8.290 nan 0.000 0.531 54 R N -1.312 119.188 120.500 -0.000 0.000 2.580 54 R HA 0.166 4.506 4.340 0.000 0.000 0.285 54 R C 0.095 176.398 176.300 0.004 0.000 0.947 54 R CA 0.105 56.205 56.100 0.001 0.000 1.102 54 R CB 1.093 31.393 30.300 -0.000 0.000 1.696 54 R HN 0.281 nan 8.270 nan 0.000 0.506 55 V N -1.981 117.937 119.914 0.006 0.000 3.166 55 V HA 0.451 4.571 4.120 0.000 0.000 0.317 55 V C 0.950 177.049 176.094 0.007 0.000 1.136 55 V CA -0.993 61.314 62.300 0.012 0.000 1.035 55 V CB 2.169 34.004 31.823 0.020 0.000 1.110 55 V HN -0.053 nan 8.190 nan 0.000 0.450 56 R N -0.318 120.190 120.500 0.015 0.000 2.062 56 R HA 0.192 4.532 4.340 0.000 0.000 0.229 56 R C 0.727 177.024 176.300 -0.006 0.000 1.128 56 R CA 1.102 57.208 56.100 0.010 0.000 0.960 56 R CB 0.182 30.496 30.300 0.023 0.000 0.855 56 R HN 0.773 nan 8.270 nan 0.000 0.432 57 R N -0.877 119.623 120.500 -0.001 0.000 2.566 57 R HA 0.343 4.683 4.340 0.000 0.000 0.271 57 R C -1.992 174.270 176.300 -0.063 0.000 1.071 57 R CA -0.497 55.560 56.100 -0.072 0.000 0.915 57 R CB 2.290 32.541 30.300 -0.083 0.000 1.228 57 R HN -0.063 nan 8.270 nan 0.000 0.449 58 V N 4.362 124.182 119.914 -0.157 0.000 2.540 58 V HA 0.500 4.620 4.120 0.000 0.000 0.302 58 V C -1.141 174.840 176.094 -0.188 0.000 1.035 58 V CA -0.818 61.443 62.300 -0.065 0.000 0.873 58 V CB 1.625 33.433 31.823 -0.025 0.000 0.992 58 V HN 0.629 nan 8.190 nan 0.000 0.428 59 Y N 2.520 122.827 120.300 0.011 0.000 2.342 59 Y HA 0.699 5.249 4.550 0.000 0.000 0.338 59 Y C 0.536 176.442 175.900 0.010 0.000 0.965 59 Y CA -0.607 57.499 58.100 0.011 0.000 1.159 59 Y CB 1.705 40.171 38.460 0.010 0.000 1.157 59 Y HN 0.730 nan 8.280 nan 0.000 0.486 60 A N 5.794 128.673 122.820 0.098 0.000 2.252 60 A HA 0.727 5.047 4.320 0.000 0.000 0.309 60 A C -0.535 177.092 177.584 0.071 0.000 1.285 60 A CA -0.498 51.580 52.037 0.068 0.000 0.900 60 A CB -0.091 18.931 19.000 0.037 0.000 1.157 60 A HN 0.785 nan 8.150 nan 0.000 0.536 61 I N 2.268 122.875 120.570 0.061 0.000 2.474 61 I HA 0.501 4.671 4.170 0.000 0.000 0.294 61 I C -0.669 175.466 176.117 0.030 0.000 1.005 61 I CA -0.435 60.894 61.300 0.048 0.000 1.113 61 I CB 2.000 40.028 38.000 0.045 0.000 1.289 61 I HN 0.668 nan 8.210 nan 0.000 0.436 62 D N 4.018 124.433 120.400 0.024 0.000 2.706 62 D HA 0.215 4.855 4.640 0.000 0.000 0.227 62 D C 0.102 176.411 176.300 0.015 0.000 1.233 62 D CA -0.512 53.498 54.000 0.016 0.000 0.768 62 D CB 1.876 42.684 40.800 0.014 0.000 1.490 62 D HN 0.447 nan 8.370 nan 0.000 0.458 63 R N 0.735 121.241 120.500 0.011 0.000 2.062 63 R HA 0.006 4.346 4.340 0.000 0.000 0.229 63 R C 1.155 177.461 176.300 0.009 0.000 1.128 63 R CA 0.398 56.503 56.100 0.010 0.000 0.960 63 R CB -0.200 30.105 30.300 0.007 0.000 0.855 63 R HN 0.290 nan 8.270 nan 0.000 0.432 64 N N 1.638 120.343 118.700 0.008 0.000 2.438 64 N HA -0.013 4.727 4.740 0.000 0.000 0.267 64 N C -2.000 173.516 175.510 0.010 0.000 1.222 64 N CA -1.219 51.836 53.050 0.008 0.000 0.930 64 N CB 1.315 39.806 38.487 0.006 0.000 1.083 64 N HN -0.122 nan 8.380 nan 0.000 0.476 65 P HA -0.112 nan 4.420 nan 0.000 0.216 65 P C 0.841 178.148 177.300 0.012 0.000 1.150 65 P CA 1.080 64.187 63.100 0.011 0.000 0.837 65 P CB 0.363 32.069 31.700 0.010 0.000 0.786 66 E N -0.359 119.848 120.200 0.010 0.000 2.160 66 E HA -0.166 4.184 4.350 0.000 0.000 0.195 66 E C 2.005 178.613 176.600 0.014 0.000 0.991 66 E CA 1.430 57.837 56.400 0.012 0.000 0.810 66 E CB -0.709 28.997 29.700 0.010 0.000 0.742 66 E HN 0.220 nan 8.360 nan 0.000 0.466 67 A N 1.405 124.232 122.820 0.012 0.000 1.930 67 A HA -0.124 4.196 4.320 0.000 0.000 0.217 67 A C 2.180 179.775 177.584 0.018 0.000 1.175 67 A CA 0.801 52.846 52.037 0.013 0.000 0.627 67 A CB -0.297 18.708 19.000 0.008 0.000 0.815 67 A HN 0.101 nan 8.150 nan 0.000 0.443 68 I N -0.136 120.445 120.570 0.018 0.000 2.315 68 I HA -0.129 4.041 4.170 0.000 0.000 0.248 68 I C 2.515 178.645 176.117 0.021 0.000 1.117 68 I CA 1.393 62.705 61.300 0.020 0.000 1.404 68 I CB -1.304 36.707 38.000 0.019 0.000 1.071 68 I HN 0.222 nan 8.210 nan 0.000 0.419 69 S N 0.522 116.234 115.700 0.019 0.000 2.355 69 S HA -0.134 4.336 4.470 0.000 0.000 0.222 69 S C 2.047 176.662 174.600 0.026 0.000 1.031 69 S CA 1.901 60.113 58.200 0.019 0.000 0.993 69 S CB -0.156 63.053 63.200 0.015 0.000 0.859 69 S HN 0.486 nan 8.310 nan 0.000 0.453 70 T N 1.659 116.232 114.554 0.031 0.000 2.684 70 T HA -0.113 4.237 4.350 0.000 0.000 0.267 70 T C 2.010 176.750 174.700 0.065 0.000 1.036 70 T CA 1.843 63.971 62.100 0.047 0.000 1.148 70 T CB -0.914 67.981 68.868 0.046 0.000 0.863 70 T HN 0.402 nan 8.240 nan 0.000 0.436 71 T N 1.438 116.026 114.554 0.058 0.000 2.684 71 T HA -0.073 4.277 4.350 0.000 0.000 0.267 71 T C 1.127 175.864 174.700 0.063 0.000 1.036 71 T CA 1.194 63.337 62.100 0.071 0.000 1.148 71 T CB -0.281 68.616 68.868 0.049 0.000 0.863 71 T HN 0.503 nan 8.240 nan 0.000 0.436 75 L N 2.032 123.306 121.223 0.085 0.000 2.083 75 L HA -0.054 4.286 4.340 0.000 0.000 0.209 75 L C 2.383 179.270 176.870 0.030 0.000 1.083 75 L CA 1.495 56.382 54.840 0.078 0.000 0.752 75 L CB -0.174 41.917 42.059 0.052 0.000 0.899 75 L HN 0.189 nan 8.230 nan 0.000 0.433 76 Q N -0.579 119.214 119.800 -0.012 0.000 2.172 76 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 76 Q C 1.835 177.775 176.000 -0.100 0.000 0.964 76 Q CA 0.653 56.432 55.803 -0.040 0.000 0.855 76 Q CB 0.204 28.919 28.738 -0.037 0.000 0.918 76 Q HN 0.325 nan 8.270 nan 0.000 0.444 77 R N -0.067 120.316 120.500 -0.195 0.000 2.339 77 R HA -0.012 4.328 4.340 0.000 0.000 0.199 77 R C 0.260 176.177 176.300 -0.638 0.000 1.018 77 R CA 0.664 56.526 56.100 -0.396 0.000 1.036 77 R CB 0.041 30.046 30.300 -0.492 0.000 0.899 77 R HN 0.345 nan 8.270 nan 0.000 0.473 78 H N -1.438 117.600 119.070 -0.053 0.000 2.865 78 H HA 0.172 4.728 4.556 0.000 0.000 0.247 78 H C 0.662 175.968 175.328 -0.036 0.000 1.181 78 H CA 0.164 56.179 56.048 -0.055 0.000 0.975 78 H CB 0.728 30.448 29.762 -0.070 0.000 1.899 78 H HN 0.263 nan 8.280 nan 0.000 0.651 79 G N 1.772 110.588 108.800 0.028 0.000 2.305 79 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 79 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 79 G C -0.055 174.861 174.900 0.026 0.000 1.036 79 G CA 0.576 45.686 45.100 0.017 0.000 0.887 79 G HN 0.303 nan 8.290 nan 0.000 0.505 80 L N -1.891 119.353 121.223 0.036 0.000 2.333 80 L HA 0.819 5.159 4.340 0.000 0.000 0.263 80 L C 1.225 178.105 176.870 0.016 0.000 1.014 80 L CA -0.290 54.567 54.840 0.028 0.000 0.820 80 L CB 2.095 44.182 42.059 0.046 0.000 1.352 80 L HN 0.633 nan 8.230 nan 0.000 0.421 81 G N 0.078 108.879 108.800 0.002 0.000 3.110 81 G HA2 -0.199 3.761 3.960 0.000 0.000 0.205 81 G HA3 -0.199 3.761 3.960 0.000 0.000 0.205 81 G C 0.290 175.176 174.900 -0.024 0.000 1.019 81 G CA 0.067 45.161 45.100 -0.009 0.000 0.826 81 G HN 0.723 nan 8.290 nan 0.000 0.481 82 D N 1.781 122.169 120.400 -0.020 0.000 2.490 82 D HA 0.096 4.736 4.640 0.000 0.000 0.255 82 D C 0.941 177.219 176.300 -0.036 0.000 1.248 82 D CA 0.819 54.803 54.000 -0.025 0.000 0.887 82 D CB -0.428 40.361 40.800 -0.017 0.000 0.978 82 D HN 0.596 nan 8.370 nan 0.000 0.491 83 N N -1.141 117.527 118.700 -0.053 0.000 1.903 83 N HA -0.039 4.701 4.740 0.000 0.000 0.220 83 N C -1.125 174.313 175.510 -0.121 0.000 1.427 83 N CA -0.217 52.788 53.050 -0.075 0.000 0.697 83 N CB 0.116 38.573 38.487 -0.050 0.000 1.097 83 N HN -0.011 nan 8.380 nan 0.000 0.564 84 V N 1.633 121.482 119.914 -0.109 0.000 2.409 84 V HA 0.478 4.598 4.120 0.000 0.000 0.291 84 V C -0.127 175.877 176.094 -0.151 0.000 1.020 84 V CA -0.226 61.995 62.300 -0.133 0.000 0.848 84 V CB 1.414 33.200 31.823 -0.061 0.000 0.990 84 V HN 0.128 nan 8.190 nan 0.000 0.430 85 T N 7.172 121.572 114.554 -0.256 0.000 2.743 85 T HA 0.582 4.932 4.350 0.000 0.000 0.293 85 T C 0.082 174.746 174.700 -0.061 0.000 0.945 85 T CA -0.062 61.928 62.100 -0.184 0.000 1.030 85 T CB 0.406 69.092 68.868 -0.304 0.000 0.912 85 T HN 0.324 nan 8.240 nan 0.000 0.483 89 G N 2.970 111.781 108.800 0.018 0.000 2.362 89 G HA2 0.061 4.021 3.960 0.000 0.000 0.288 89 G HA3 0.061 4.021 3.960 0.000 0.000 0.288 89 G C -1.508 173.400 174.900 0.014 0.000 1.305 89 G CA -0.756 44.353 45.100 0.015 0.000 0.910 89 G HN 0.377 nan 8.290 nan 0.000 0.518 90 D N 0.277 120.684 120.400 0.011 0.000 2.345 90 D HA 0.617 5.257 4.640 0.000 0.000 0.247 90 D C 1.513 177.819 176.300 0.009 0.000 1.108 90 D CA 0.778 54.783 54.000 0.009 0.000 0.894 90 D CB 1.576 42.381 40.800 0.007 0.000 1.203 90 D HN 0.745 nan 8.370 nan 0.000 0.430 91 A N 5.380 128.205 122.820 0.008 0.000 1.859 91 A HA -0.134 4.186 4.320 0.000 0.000 0.217 91 A C -0.570 177.015 177.584 0.002 0.000 1.198 91 A CA 1.464 53.505 52.037 0.007 0.000 0.629 91 A CB -1.593 17.411 19.000 0.006 0.000 0.830 91 A HN 0.566 nan 8.150 nan 0.000 0.446 92 P HA -0.226 nan 4.420 nan 0.000 0.216 92 P C 1.151 178.450 177.300 -0.003 0.000 1.157 92 P CA 1.796 64.895 63.100 -0.001 0.000 0.880 92 P CB -0.149 31.552 31.700 0.002 0.000 0.791 93 E N -0.506 119.694 120.200 -0.000 0.000 2.152 93 E HA -0.060 4.290 4.350 0.000 0.000 0.192 93 E C 2.032 178.631 176.600 -0.003 0.000 0.983 93 E CA 1.339 57.739 56.400 -0.001 0.000 0.818 93 E CB -1.285 28.416 29.700 0.003 0.000 0.758 93 E HN 0.198 nan 8.360 nan 0.000 0.467 94 A N 1.782 124.602 122.820 0.001 0.000 1.930 94 A HA -0.024 4.296 4.320 0.000 0.000 0.217 94 A C 2.416 179.988 177.584 -0.019 0.000 1.175 94 A CA 0.797 52.836 52.037 0.002 0.000 0.627 94 A CB -0.707 18.303 19.000 0.017 0.000 0.815 94 A HN 0.170 nan 8.150 nan 0.000 0.443 95 L N -0.660 120.547 121.223 -0.026 0.000 2.046 95 L HA -0.249 4.091 4.340 0.000 0.000 0.208 95 L C 2.577 179.409 176.870 -0.064 0.000 1.077 95 L CA 1.220 56.028 54.840 -0.052 0.000 0.747 95 L CB -0.635 41.402 42.059 -0.036 0.000 0.896 95 L HN 0.473 nan 8.230 nan 0.000 0.432 96 C N -0.007 119.270 119.300 -0.039 0.000 2.409 96 C HA -0.164 4.296 4.460 0.000 0.000 0.284 96 C C 2.502 177.467 174.990 -0.042 0.000 1.354 96 C CA 0.836 59.834 59.018 -0.035 0.000 1.787 96 C CB -1.062 26.667 27.740 -0.019 0.000 1.900 96 C HN 0.452 nan 8.230 nan 0.000 0.520 97 K N -0.107 120.266 120.400 -0.045 0.000 2.379 97 K HA 0.235 4.555 4.320 0.000 0.000 0.194 97 K C 0.440 176.994 176.600 -0.077 0.000 1.031 97 K CA 0.373 56.637 56.287 -0.038 0.000 1.037 97 K CB 0.222 32.716 32.500 -0.011 0.000 0.824 97 K HN 0.466 nan 8.250 nan 0.000 0.516 98 I N 2.214 122.691 120.570 -0.155 0.000 2.612 98 I HA 0.140 4.310 4.170 0.000 0.000 0.295 98 I C -2.099 173.867 176.117 -0.251 0.000 1.011 98 I CA -2.593 58.509 61.300 -0.330 0.000 1.326 98 I CB 0.962 38.631 38.000 -0.551 0.000 1.427 98 I HN -0.181 nan 8.210 nan 0.000 0.537 99 P HA 0.069 nan 4.420 nan 0.000 0.282 99 P C -1.211 176.014 177.300 -0.125 0.000 1.286 99 P CA -0.396 62.626 63.100 -0.129 0.000 0.777 99 P CB 0.362 32.024 31.700 -0.063 0.000 1.184 100 D N 0.140 120.505 120.400 -0.057 0.000 2.382 100 D HA 0.150 4.790 4.640 0.000 0.000 0.240 100 D C 0.210 176.496 176.300 -0.024 0.000 1.146 100 D CA 0.426 54.405 54.000 -0.035 0.000 0.897 100 D CB 0.189 40.983 40.800 -0.009 0.000 1.197 100 D HN 0.190 nan 8.370 nan 0.000 0.432 101 I N -2.125 118.440 120.570 -0.008 0.000 2.846 101 I HA 0.372 4.542 4.170 0.000 0.000 0.307 101 I C -0.140 175.998 176.117 0.034 0.000 1.053 101 I CA -0.716 60.593 61.300 0.015 0.000 1.050 101 I CB 2.164 40.170 38.000 0.009 0.000 1.239 101 I HN 0.167 nan 8.210 nan 0.000 0.439 102 D N 2.710 123.136 120.400 0.043 0.000 2.431 102 D HA 0.347 4.987 4.640 0.000 0.000 0.227 102 D C 0.409 176.735 176.300 0.043 0.000 1.030 102 D CA 1.077 55.104 54.000 0.045 0.000 0.897 102 D CB 1.673 42.499 40.800 0.043 0.000 1.058 102 D HN 0.437 nan 8.370 nan 0.000 0.500 103 I N 1.036 121.631 120.570 0.041 0.000 2.499 103 I HA 0.466 4.636 4.170 0.000 0.000 0.288 103 I C -0.941 175.192 176.117 0.027 0.000 1.048 103 I CA -0.816 60.502 61.300 0.031 0.000 1.062 103 I CB 2.340 40.359 38.000 0.030 0.000 1.238 103 I HN -0.209 nan 8.210 nan 0.000 0.426 104 A N 6.143 128.969 122.820 0.010 0.000 2.359 104 A HA 0.811 5.131 4.320 0.000 0.000 0.303 104 A C -1.123 176.456 177.584 -0.009 0.000 1.066 104 A CA -0.522 51.516 52.037 0.003 0.000 0.730 104 A CB 1.582 20.576 19.000 -0.010 0.000 1.211 104 A HN 0.412 nan 8.150 nan 0.000 0.439 105 V N 3.067 122.981 119.914 -0.000 0.000 2.448 105 V HA 0.465 4.585 4.120 0.000 0.000 0.295 105 V C -0.507 175.583 176.094 -0.007 0.000 1.025 105 V CA -0.447 61.849 62.300 -0.006 0.000 0.859 105 V CB 1.719 33.540 31.823 -0.004 0.000 0.988 105 V HN 0.656 nan 8.190 nan 0.000 0.431 106 V N 5.007 124.913 119.914 -0.014 0.000 2.326 106 V HA 0.575 4.695 4.120 0.000 0.000 0.281 106 V C 0.835 176.922 176.094 -0.011 0.000 1.015 106 V CA 0.220 62.513 62.300 -0.012 0.000 0.823 106 V CB 0.852 32.664 31.823 -0.019 0.000 1.009 106 V HN 0.918 nan 8.190 nan 0.000 0.436 107 G N 3.670 112.464 108.800 -0.009 0.000 2.908 107 G HA2 0.298 4.258 3.960 0.000 0.000 0.188 107 G HA3 0.298 4.258 3.960 0.000 0.000 0.188 107 G C 0.853 175.747 174.900 -0.009 0.000 1.903 107 G CA 0.220 45.313 45.100 -0.012 0.000 0.883 107 G HN 0.934 nan 8.290 nan 0.000 0.515 108 G N 0.538 109.333 108.800 -0.008 0.000 2.363 108 G HA2 0.323 4.283 3.960 0.000 0.000 0.285 108 G HA3 0.323 4.283 3.960 0.000 0.000 0.285 108 G C 1.354 176.253 174.900 -0.002 0.000 1.084 108 G CA 0.832 45.929 45.100 -0.005 0.000 1.216 108 G HN 0.769 nan 8.290 nan 0.000 0.429 109 S N 2.620 118.320 115.700 0.000 0.000 2.380 109 S HA -0.078 4.392 4.470 0.000 0.000 0.229 109 S C 2.212 176.814 174.600 0.004 0.000 1.043 109 S CA 1.172 59.374 58.200 0.002 0.000 1.038 109 S CB -0.617 62.587 63.200 0.006 0.000 0.872 109 S HN 2.129 nan 8.310 nan 0.000 0.456 110 G N 1.016 109.819 108.800 0.004 0.000 2.225 110 G HA2 0.099 4.059 3.960 0.000 0.000 0.267 110 G HA3 0.099 4.059 3.960 0.000 0.000 0.267 110 G C 1.168 176.071 174.900 0.006 0.000 1.024 110 G CA 0.664 45.766 45.100 0.004 0.000 0.784 110 G HN 1.857 nan 8.290 nan 0.000 0.507 111 G N -0.978 107.827 108.800 0.008 0.000 2.186 111 G HA2 -0.318 3.642 3.960 0.000 0.000 0.266 111 G HA3 -0.318 3.642 3.960 0.000 0.000 0.266 111 G C 0.533 175.440 174.900 0.010 0.000 0.982 111 G CA 1.273 46.379 45.100 0.010 0.000 0.670 111 G HN 1.017 nan 8.290 nan 0.000 0.533 112 E N -0.786 119.419 120.200 0.008 0.000 2.569 112 E HA 0.344 4.694 4.350 0.000 0.000 0.205 112 E C 1.969 178.574 176.600 0.007 0.000 1.006 112 E CA -0.456 55.949 56.400 0.008 0.000 0.985 112 E CB 0.339 30.043 29.700 0.006 0.000 1.060 112 E HN 0.309 nan 8.360 nan 0.000 0.460 113 L N 1.519 122.747 121.223 0.008 0.000 1.970 113 L HA -0.277 4.063 4.340 0.000 0.000 0.212 113 L C 2.418 179.292 176.870 0.005 0.000 1.071 113 L CA 2.146 56.989 54.840 0.005 0.000 0.751 113 L CB -0.520 41.543 42.059 0.007 0.000 0.889 113 L HN 0.185 nan 8.230 nan 0.000 0.432 114 Q N -0.779 119.028 119.800 0.011 0.000 2.112 114 Q HA -0.313 4.027 4.340 0.000 0.000 0.206 114 Q C 2.252 178.260 176.000 0.013 0.000 0.987 114 Q CA 2.390 58.201 55.803 0.013 0.000 0.858 114 Q CB -0.201 28.548 28.738 0.018 0.000 0.905 114 Q HN 0.723 nan 8.270 nan 0.000 0.420 115 E N -0.115 120.092 120.200 0.012 0.000 2.047 115 E HA -0.180 4.170 4.350 0.000 0.000 0.191 115 E C 1.997 178.602 176.600 0.009 0.000 0.987 115 E CA 1.195 57.602 56.400 0.010 0.000 0.799 115 E CB -0.115 29.590 29.700 0.009 0.000 0.752 115 E HN 0.457 nan 8.360 nan 0.000 0.449 116 I N 0.813 121.386 120.570 0.005 0.000 2.226 116 I HA -0.281 3.889 4.170 0.000 0.000 0.245 116 I C 2.310 178.429 176.117 0.002 0.000 1.100 116 I CA 0.868 62.169 61.300 0.002 0.000 1.374 116 I CB -0.137 37.862 38.000 -0.002 0.000 1.057 116 I HN 0.211 nan 8.210 nan 0.000 0.413 117 L N -0.037 121.187 121.223 0.001 0.000 2.141 117 L HA -0.139 4.201 4.340 0.000 0.000 0.209 117 L C 2.761 179.654 176.870 0.039 0.000 1.094 117 L CA 1.084 55.924 54.840 0.001 0.000 0.763 117 L CB -0.482 41.568 42.059 -0.015 0.000 0.908 117 L HN 0.192 nan 8.230 nan 0.000 0.437 118 R N 0.144 120.666 120.500 0.037 0.000 2.057 118 R HA -0.083 4.258 4.340 0.000 0.000 0.229 118 R C 2.293 178.619 176.300 0.042 0.000 1.136 118 R CA 1.248 57.377 56.100 0.049 0.000 0.952 118 R CB -0.396 29.923 30.300 0.032 0.000 0.848 118 R HN 0.286 nan 8.270 nan 0.000 0.430 119 I N 1.076 121.660 120.570 0.024 0.000 2.145 119 I HA -0.349 3.821 4.170 0.000 0.000 0.244 119 I C 2.404 178.533 176.117 0.020 0.000 1.075 119 I CA 1.612 62.920 61.300 0.015 0.000 1.332 119 I CB -0.379 37.623 38.000 0.003 0.000 1.033 119 I HN 0.160 nan 8.210 nan 0.000 0.410 120 I N 0.395 120.980 120.570 0.024 0.000 2.208 120 I HA -0.309 3.861 4.170 0.000 0.000 0.245 120 I C 2.683 178.847 176.117 0.078 0.000 1.097 120 I CA 1.192 62.509 61.300 0.029 0.000 1.363 120 I CB -0.523 37.483 38.000 0.010 0.000 1.051 120 I HN 0.231 nan 8.210 nan 0.000 0.413 121 K N 1.042 121.518 120.400 0.127 0.000 2.103 121 K HA -0.230 4.090 4.320 0.000 0.000 0.207 121 K C 1.347 178.009 176.600 0.103 0.000 1.048 121 K CA 1.789 58.204 56.287 0.214 0.000 0.930 121 K CB -0.373 32.280 32.500 0.256 0.000 0.716 121 K HN 0.341 nan 8.250 nan 0.000 0.444 122 D N 0.334 120.768 120.400 0.057 0.000 2.347 122 D HA -0.053 4.587 4.640 0.000 0.000 0.215 122 D C 0.759 177.070 176.300 0.018 0.000 0.976 122 D CA 0.774 54.789 54.000 0.024 0.000 0.884 122 D CB 0.269 41.077 40.800 0.012 0.000 0.915 122 D HN 0.319 nan 8.370 nan 0.000 0.526 123 K N -0.133 120.282 120.400 0.025 0.000 2.413 123 K HA 0.151 4.471 4.320 0.000 0.000 0.204 123 K C 0.028 176.643 176.600 0.025 0.000 1.041 123 K CA -0.461 55.832 56.287 0.010 0.000 1.082 123 K CB 1.179 33.672 32.500 -0.013 0.000 0.871 123 K HN -0.106 nan 8.250 nan 0.000 0.535 124 L N 2.724 123.982 121.223 0.058 0.000 2.361 124 L HA 0.119 4.459 4.340 0.000 0.000 0.278 124 L C -0.141 176.764 176.870 0.058 0.000 1.113 124 L CA 0.173 55.061 54.840 0.080 0.000 0.849 124 L CB 0.252 42.411 42.059 0.167 0.000 1.155 124 L HN -0.025 nan 8.230 nan 0.000 0.452 125 K N 5.407 125.835 120.400 0.047 0.000 2.230 125 K HA 0.244 4.564 4.320 0.000 0.000 0.253 125 K C -2.204 174.421 176.600 0.042 0.000 1.008 125 K CA -1.503 54.805 56.287 0.035 0.000 0.910 125 K CB -0.147 32.371 32.500 0.031 0.000 0.994 125 K HN 0.448 nan 8.250 nan 0.000 0.495 126 P HA -0.048 nan 4.420 nan 0.000 0.266 126 P C 0.104 177.428 177.300 0.040 0.000 1.195 126 P CA 0.684 63.800 63.100 0.026 0.000 0.768 126 P CB 0.356 32.064 31.700 0.013 0.000 0.838 127 G N 1.850 110.681 108.800 0.051 0.000 2.221 127 G HA2 -0.125 3.835 3.960 0.000 0.000 0.265 127 G HA3 -0.125 3.835 3.960 0.000 0.000 0.265 127 G C 0.540 175.483 174.900 0.071 0.000 1.041 127 G CA -0.204 44.931 45.100 0.059 0.000 0.807 127 G HN 0.872 nan 8.290 nan 0.000 0.502 128 G N -0.917 107.941 108.800 0.096 0.000 2.448 128 G HA2 0.657 4.617 3.960 0.000 0.000 0.285 128 G HA3 0.657 4.617 3.960 0.000 0.000 0.285 128 G C -0.046 174.914 174.900 0.100 0.000 1.176 128 G CA -0.822 44.334 45.100 0.092 0.000 0.852 128 G HN 0.479 nan 8.290 nan 0.000 0.530 129 R N -0.049 120.487 120.500 0.060 0.000 2.514 129 R HA 0.580 4.920 4.340 0.000 0.000 0.301 129 R C -0.476 175.820 176.300 -0.007 0.000 0.962 129 R CA -0.450 55.674 56.100 0.040 0.000 0.882 129 R CB 2.041 32.363 30.300 0.037 0.000 1.143 129 R HN 0.385 nan 8.270 nan 0.000 0.452 130 I N 4.472 125.005 120.570 -0.063 0.000 2.447 130 I HA 0.395 4.565 4.170 0.000 0.000 0.287 130 I C -0.736 175.345 176.117 -0.060 0.000 1.023 130 I CA -0.503 60.727 61.300 -0.116 0.000 1.083 130 I CB 1.557 39.377 38.000 -0.301 0.000 1.245 130 I HN 0.425 nan 8.210 nan 0.000 0.434 131 I N 6.968 127.523 120.570 -0.025 0.000 2.418 131 I HA 0.439 4.609 4.170 0.000 0.000 0.287 131 I C -0.610 175.504 176.117 -0.005 0.000 1.008 131 I CA -0.881 60.427 61.300 0.014 0.000 1.104 131 I CB 2.020 40.024 38.000 0.006 0.000 1.264 131 I HN 0.135 nan 8.210 nan 0.000 0.438 132 V N 4.503 124.420 119.914 0.005 0.000 2.513 132 V HA 0.445 4.565 4.120 0.000 0.000 0.299 132 V C 0.092 176.191 176.094 0.008 0.000 1.035 132 V CA -0.480 61.816 62.300 -0.006 0.000 0.889 132 V CB 1.947 33.756 31.823 -0.022 0.000 0.988 132 V HN 0.740 nan 8.190 nan 0.000 0.440 133 T N 3.485 118.039 114.554 -0.000 0.000 2.795 133 T HA 0.745 5.095 4.350 0.000 0.000 0.282 133 T C -0.085 174.616 174.700 0.003 0.000 0.980 133 T CA -0.379 61.722 62.100 0.001 0.000 1.012 133 T CB 1.549 70.411 68.868 -0.009 0.000 0.936 133 T HN 0.954 nan 8.240 nan 0.000 0.457 134 A N 3.141 125.966 122.820 0.009 0.000 2.335 134 A HA 0.683 5.003 4.320 0.000 0.000 0.304 134 A C 0.463 178.053 177.584 0.010 0.000 1.118 134 A CA -0.683 51.361 52.037 0.011 0.000 0.757 134 A CB 0.509 19.520 19.000 0.019 0.000 1.188 134 A HN 0.737 nan 8.150 nan 0.000 0.460 135 I N 1.789 122.364 120.570 0.007 0.000 3.339 135 I HA 0.131 4.301 4.170 0.000 0.000 0.285 135 I C 0.657 176.779 176.117 0.008 0.000 1.201 135 I CA 0.856 62.158 61.300 0.004 0.000 1.434 135 I CB -0.737 37.262 38.000 -0.001 0.000 1.152 135 I HN 0.518 nan 8.210 nan 0.000 0.443 136 L N 0.665 121.895 121.223 0.011 0.000 2.395 136 L HA 0.128 4.468 4.340 0.000 0.000 0.269 136 L C 1.350 178.234 176.870 0.022 0.000 1.133 136 L CA -0.395 54.453 54.840 0.013 0.000 0.812 136 L CB 1.289 43.356 42.059 0.013 0.000 1.125 136 L HN 0.014 nan 8.230 nan 0.000 0.452 137 L N 1.601 122.836 121.223 0.019 0.000 2.156 137 L HA -0.086 4.254 4.340 0.000 0.000 0.208 137 L C 2.098 178.995 176.870 0.045 0.000 1.095 137 L CA 1.596 56.453 54.840 0.028 0.000 0.770 137 L CB -0.467 41.600 42.059 0.013 0.000 0.914 137 L HN 0.609 nan 8.230 nan 0.000 0.439 138 E N -1.397 118.823 120.200 0.033 0.000 2.106 138 E HA -0.137 4.213 4.350 0.000 0.000 0.192 138 E C 2.066 178.722 176.600 0.094 0.000 0.984 138 E CA 1.520 57.949 56.400 0.048 0.000 0.806 138 E CB -0.364 29.347 29.700 0.019 0.000 0.750 138 E HN 0.337 nan 8.360 nan 0.000 0.458 139 T N 0.557 115.150 114.554 0.064 0.000 2.833 139 T HA -0.126 4.224 4.350 0.000 0.000 0.269 139 T C 1.628 176.368 174.700 0.066 0.000 1.054 139 T CA 1.118 63.252 62.100 0.058 0.000 1.135 139 T CB -0.072 68.815 68.868 0.032 0.000 0.869 139 T HN 0.075 nan 8.240 nan 0.000 0.466 140 K N 0.073 120.519 120.400 0.077 0.000 2.002 140 K HA -0.039 4.281 4.320 0.000 0.000 0.209 140 K C 1.947 178.604 176.600 0.095 0.000 1.048 140 K CA 1.258 57.587 56.287 0.070 0.000 0.930 140 K CB -0.325 32.219 32.500 0.072 0.000 0.714 140 K HN 0.255 nan 8.250 nan 0.000 0.438 141 F N 2.138 122.083 119.950 -0.008 0.000 2.069 141 F HA -0.276 4.251 4.527 0.000 0.000 0.298 141 F C 2.353 178.148 175.800 -0.008 0.000 1.113 141 F CA 2.021 60.016 58.000 -0.008 0.000 1.214 141 F CB -0.200 38.797 39.000 -0.005 0.000 0.978 141 F HN 0.059 nan 8.300 nan 0.000 0.474 142 E N 0.963 121.267 120.200 0.175 0.000 2.077 142 E HA -0.045 4.305 4.350 0.000 0.000 0.193 142 E C 1.166 177.747 176.600 -0.031 0.000 0.989 142 E CA 0.832 57.272 56.400 0.067 0.000 0.800 142 E CB -0.505 29.256 29.700 0.101 0.000 0.746 142 E HN 0.435 nan 8.360 nan 0.000 0.452 146 C N 1.781 121.045 119.300 -0.060 0.000 2.436 146 C HA -0.030 4.430 4.460 0.000 0.000 0.277 146 C C 2.434 177.436 174.990 0.021 0.000 1.241 146 C CA 0.927 59.938 59.018 -0.012 0.000 1.721 146 C CB -1.099 26.637 27.740 -0.005 0.000 2.043 146 C HN 0.431 nan 8.230 nan 0.000 0.472 147 L N 0.213 121.433 121.223 -0.004 0.000 2.191 147 L HA -0.149 4.191 4.340 0.000 0.000 0.212 147 L C 2.904 179.849 176.870 0.125 0.000 1.103 147 L CA 1.255 56.123 54.840 0.047 0.000 0.769 147 L CB -0.664 41.334 42.059 -0.101 0.000 0.908 147 L HN 0.384 nan 8.230 nan 0.000 0.438 148 R N 0.058 120.573 120.500 0.026 0.000 2.062 148 R HA -0.124 4.216 4.340 0.000 0.000 0.226 148 R C 1.644 177.959 176.300 0.025 0.000 1.125 148 R CA 1.327 57.436 56.100 0.016 0.000 0.966 148 R CB -0.020 30.252 30.300 -0.046 0.000 0.861 148 R HN 0.270 nan 8.270 nan 0.000 0.433 149 D N 0.579 120.987 120.400 0.013 0.000 2.309 149 D HA -0.103 4.537 4.640 0.000 0.000 0.212 149 D C 1.084 177.399 176.300 0.024 0.000 0.968 149 D CA 0.878 54.884 54.000 0.009 0.000 0.882 149 D CB 0.139 40.941 40.800 0.004 0.000 0.918 149 D HN 0.277 nan 8.370 nan 0.000 0.503 150 L N -0.736 120.532 121.223 0.075 0.000 2.685 150 L HA 0.272 4.612 4.340 0.000 0.000 0.233 150 L C 1.248 178.077 176.870 -0.068 0.000 1.173 150 L CA -0.126 54.751 54.840 0.061 0.000 0.961 150 L CB -0.008 42.182 42.059 0.217 0.000 1.217 150 L HN -0.023 nan 8.230 nan 0.000 0.478 151 G N 0.055 108.831 108.800 -0.041 0.000 2.198 151 G HA2 -0.319 3.641 3.960 0.000 0.000 0.260 151 G HA3 -0.319 3.641 3.960 0.000 0.000 0.260 151 G C 0.059 174.877 174.900 -0.137 0.000 1.025 151 G CA 0.083 45.120 45.100 -0.104 0.000 0.769 151 G HN 0.256 nan 8.290 nan 0.000 0.507 152 F N -0.141 119.786 119.950 -0.039 0.000 2.411 152 F HA 0.509 5.036 4.527 0.000 0.000 0.324 152 F C 0.627 176.394 175.800 -0.056 0.000 1.086 152 F CA -0.717 57.259 58.000 -0.041 0.000 1.028 152 F CB 0.970 39.945 39.000 -0.041 0.000 1.284 152 F HN -0.111 nan 8.300 nan 0.000 0.501 153 D N 1.735 122.251 120.400 0.194 0.000 2.443 153 D HA 0.270 4.910 4.640 0.000 0.000 0.221 153 D C -0.752 175.532 176.300 -0.028 0.000 1.097 153 D CA 0.021 54.050 54.000 0.048 0.000 0.865 153 D CB 1.150 41.968 40.800 0.029 0.000 1.034 153 D HN 0.203 nan 8.370 nan 0.000 0.511 154 V N 1.248 121.119 119.914 -0.072 0.000 2.546 154 V HA 0.491 4.611 4.120 0.000 0.000 0.284 154 V C 0.293 176.229 176.094 -0.262 0.000 1.050 154 V CA -0.648 61.548 62.300 -0.172 0.000 0.981 154 V CB 1.374 33.115 31.823 -0.135 0.000 0.990 154 V HN 0.273 nan 8.190 nan 0.000 0.474 155 N N 3.252 121.662 118.700 -0.484 0.000 2.312 155 N HA 0.705 5.445 4.740 0.000 0.000 0.296 155 N C -1.367 173.846 175.510 -0.495 0.000 1.193 155 N CA -0.490 52.203 53.050 -0.596 0.000 0.773 155 N CB 3.083 40.895 38.487 -1.126 0.000 1.435 155 N HN 0.910 nan 8.380 nan 0.000 0.484 156 I N 0.187 120.635 120.570 -0.202 0.000 2.610 156 I HA 0.312 4.482 4.170 0.000 0.000 0.289 156 I C -1.394 174.783 176.117 0.101 0.000 1.163 156 I CA -0.207 61.085 61.300 -0.013 0.000 1.044 156 I CB 1.830 39.814 38.000 -0.027 0.000 1.251 156 I HN 0.334 nan 8.210 nan 0.000 0.424 157 T N 5.866 120.526 114.554 0.177 0.000 2.841 157 T HA 0.389 4.739 4.350 0.000 0.000 0.285 157 T C -0.839 173.906 174.700 0.075 0.000 0.991 157 T CA -0.557 61.620 62.100 0.128 0.000 0.966 157 T CB 1.720 70.672 68.868 0.139 0.000 0.962 157 T HN 0.462 nan 8.240 nan 0.000 0.438 158 E N 2.868 123.098 120.200 0.049 0.000 2.134 158 E HA 0.371 4.721 4.350 0.000 0.000 0.278 158 E C -0.852 175.761 176.600 0.022 0.000 0.959 158 E CA -0.466 55.953 56.400 0.032 0.000 0.783 158 E CB 1.676 31.392 29.700 0.027 0.000 1.095 158 E HN 0.496 nan 8.360 nan 0.000 0.399 159 L N 3.880 125.111 121.223 0.015 0.000 2.280 159 L HA 0.324 4.664 4.340 0.000 0.000 0.287 159 L C -0.018 176.855 176.870 0.005 0.000 1.023 159 L CA -0.509 54.336 54.840 0.007 0.000 0.819 159 L CB 1.015 43.074 42.059 0.000 0.000 1.212 159 L HN 0.232 nan 8.230 nan 0.000 0.420 160 N N 5.136 123.840 118.700 0.005 0.000 2.469 160 N HA 0.485 5.226 4.740 0.000 0.000 0.253 160 N C -0.720 174.791 175.510 0.003 0.000 0.970 160 N CA -0.268 52.785 53.050 0.004 0.000 0.940 160 N CB 1.736 40.226 38.487 0.006 0.000 1.128 160 N HN 0.416 nan 8.380 nan 0.000 0.503 161 I N 1.220 121.791 120.570 0.001 0.000 2.577 161 I HA 0.631 4.801 4.170 0.000 0.000 0.305 161 I C 0.213 176.331 176.117 0.001 0.000 0.986 161 I CA -0.834 60.466 61.300 0.001 0.000 1.189 161 I CB 1.769 39.768 38.000 -0.001 0.000 1.355 161 I HN 0.331 nan 8.210 nan 0.000 0.476 162 A N 5.208 128.029 122.820 0.002 0.000 2.459 162 A HA 0.770 5.090 4.320 0.000 0.000 0.296 162 A C -0.887 176.699 177.584 0.003 0.000 1.039 162 A CA -0.762 51.277 52.037 0.003 0.000 0.698 162 A CB 1.317 20.319 19.000 0.003 0.000 1.261 162 A HN 0.730 nan 8.150 nan 0.000 0.405 163 R N 1.289 121.792 120.500 0.004 0.000 2.740 163 R HA 0.645 4.985 4.340 0.000 0.000 0.282 163 R C 0.235 176.538 176.300 0.005 0.000 0.969 163 R CA -0.717 55.386 56.100 0.005 0.000 0.918 163 R CB 2.182 32.486 30.300 0.007 0.000 1.175 163 R HN 0.822 nan 8.270 nan 0.000 0.464 164 G N 1.471 110.274 108.800 0.005 0.000 2.403 164 G HA2 0.233 4.193 3.960 0.000 0.000 0.259 164 G HA3 0.233 4.193 3.960 0.000 0.000 0.259 164 G C -0.523 174.381 174.900 0.005 0.000 1.244 164 G CA -0.414 44.689 45.100 0.005 0.000 0.849 164 G HN 0.412 nan 8.290 nan 0.000 0.532 165 R N 1.831 122.334 120.500 0.005 0.000 2.445 165 R HA 0.544 4.884 4.340 0.000 0.000 0.308 165 R C 0.062 176.365 176.300 0.005 0.000 0.961 165 R CA -0.751 55.352 56.100 0.005 0.000 0.862 165 R CB 1.297 31.600 30.300 0.006 0.000 1.144 165 R HN 0.554 nan 8.270 nan 0.000 0.447 166 A N 6.537 129.360 122.820 0.005 0.000 2.475 166 A HA 0.247 4.567 4.320 0.000 0.000 0.293 166 A C -0.210 177.376 177.584 0.004 0.000 1.252 166 A CA -0.131 51.909 52.037 0.004 0.000 0.920 166 A CB -0.187 18.815 19.000 0.004 0.000 1.125 166 A HN 0.648 nan 8.150 nan 0.000 0.528 167 L N 1.177 122.402 121.223 0.003 0.000 2.365 167 L HA 0.288 4.628 4.340 0.000 0.000 0.267 167 L C 1.266 178.137 176.870 0.003 0.000 1.033 167 L CA -0.753 54.089 54.840 0.003 0.000 0.802 167 L CB 1.026 43.087 42.059 0.003 0.000 1.267 167 L HN 0.708 nan 8.230 nan 0.000 0.457 168 D N 0.089 120.490 120.400 0.003 0.000 2.178 168 D HA -0.103 4.537 4.640 0.000 0.000 0.202 168 D C 2.015 178.316 176.300 0.002 0.000 0.974 168 D CA 1.434 55.435 54.000 0.002 0.000 0.841 168 D CB 0.401 41.202 40.800 0.002 0.000 0.953 168 D HN 0.386 nan 8.370 nan 0.000 0.478 169 R N -0.736 119.765 120.500 0.002 0.000 2.075 169 R HA 0.197 4.537 4.340 0.000 0.000 0.232 169 R C 1.539 177.840 176.300 0.002 0.000 1.126 169 R CA 1.126 57.227 56.100 0.002 0.000 0.963 169 R CB 0.057 30.358 30.300 0.002 0.000 0.858 169 R HN 0.233 nan 8.270 nan 0.000 0.435 170 G N -1.717 107.084 108.800 0.002 0.000 2.600 170 G HA2 0.062 4.022 3.960 0.000 0.000 0.072 170 G HA3 0.062 4.022 3.960 0.000 0.000 0.072 170 G C -0.811 174.091 174.900 0.003 0.000 1.051 170 G CA -0.344 44.758 45.100 0.002 0.000 1.230 170 G HN 0.120 nan 8.290 nan 0.000 0.547 175 S N 4.112 119.813 115.700 0.003 0.000 2.601 175 S HA 0.636 5.106 4.470 0.000 0.000 0.271 175 S C 0.099 174.700 174.600 0.001 0.000 1.305 175 S CA -0.624 57.578 58.200 0.002 0.000 1.022 175 S CB 0.950 64.151 63.200 0.002 0.000 0.940 175 S HN 0.628 nan 8.310 nan 0.000 0.525 176 R N 1.336 121.836 120.500 0.001 0.000 2.782 176 R HA 0.407 4.747 4.340 0.000 0.000 0.258 176 R C -0.549 175.750 176.300 -0.001 0.000 1.055 176 R CA -1.006 55.093 56.100 -0.001 0.000 1.065 176 R CB 0.541 30.839 30.300 -0.003 0.000 1.172 176 R HN 0.546 nan 8.270 nan 0.000 0.510 177 N N 1.905 120.604 118.700 -0.003 0.000 2.525 177 N HA 0.188 4.928 4.740 0.000 0.000 0.271 177 N C -2.393 173.117 175.510 -0.000 0.000 1.194 177 N CA -1.416 51.633 53.050 -0.001 0.000 0.964 177 N CB 0.292 38.778 38.487 -0.002 0.000 1.126 177 N HN 0.221 nan 8.380 nan 0.000 0.452 178 P HA -0.037 nan 4.420 nan 0.000 0.263 178 P C -0.734 176.569 177.300 0.004 0.000 1.175 178 P CA 0.294 63.397 63.100 0.005 0.000 0.761 178 P CB 0.493 32.198 31.700 0.008 0.000 0.794 179 V N 2.914 122.831 119.914 0.005 0.000 2.447 179 V HA 0.579 4.699 4.120 0.000 0.000 0.292 179 V C 0.103 176.204 176.094 0.011 0.000 1.021 179 V CA -0.808 61.494 62.300 0.003 0.000 0.850 179 V CB 1.550 33.370 31.823 -0.005 0.000 1.005 179 V HN 0.640 nan 8.190 nan 0.000 0.426 180 A N 6.018 128.848 122.820 0.018 0.000 2.301 180 A HA 0.885 5.205 4.320 0.000 0.000 0.312 180 A C -0.722 176.885 177.584 0.038 0.000 1.182 180 A CA -0.472 51.583 52.037 0.030 0.000 0.826 180 A CB 0.746 19.766 19.000 0.032 0.000 1.134 180 A HN 0.808 nan 8.150 nan 0.000 0.501 181 L N 2.952 124.213 121.223 0.065 0.000 2.305 181 L HA 0.434 4.774 4.340 0.000 0.000 0.284 181 L C -1.171 175.808 176.870 0.182 0.000 1.013 181 L CA -0.512 54.386 54.840 0.097 0.000 0.819 181 L CB 1.451 43.552 42.059 0.070 0.000 1.227 181 L HN 0.580 nan 8.230 nan 0.000 0.417 182 I N 4.696 125.341 120.570 0.125 0.000 2.339 182 I HA 0.331 4.501 4.170 0.000 0.000 0.290 182 I C -0.648 175.521 176.117 0.088 0.000 0.994 182 I CA -0.220 61.108 61.300 0.047 0.000 1.191 182 I CB 1.042 39.024 38.000 -0.030 0.000 1.343 182 I HN 0.310 nan 8.210 nan 0.000 0.458 183 Y N 2.658 122.918 120.300 -0.066 0.000 2.492 183 Y HA 0.764 5.314 4.550 0.000 0.000 0.346 183 Y C -0.079 175.768 175.900 -0.088 0.000 0.997 183 Y CA -1.366 56.683 58.100 -0.085 0.000 1.025 183 Y CB 0.752 39.177 38.460 -0.058 0.000 1.263 183 Y HN 0.551 nan 8.280 nan 0.000 0.454 184 T N -0.150 114.327 114.554 -0.127 0.000 2.910 184 T HA 0.516 4.866 4.350 0.000 0.000 0.293 184 T C 0.763 175.476 174.700 0.023 0.000 1.015 184 T CA -0.152 61.869 62.100 -0.131 0.000 1.094 184 T CB 0.934 69.625 68.868 -0.295 0.000 0.968 184 T HN 1.249 nan 8.240 nan 0.000 0.521 185 G N 2.023 110.852 108.800 0.048 0.000 2.224 185 G HA2 0.341 4.301 3.960 0.000 0.000 0.239 185 G HA3 0.341 4.301 3.960 0.000 0.000 0.239 185 G C 0.338 175.315 174.900 0.128 0.000 1.240 185 G CA -0.640 44.512 45.100 0.087 0.000 0.896 185 G HN 0.867 nan 8.290 nan 0.000 0.496 186 V N 0.000 119.989 119.914 0.125 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.363 62.300 0.105 0.000 1.235 186 V CB 0.000 31.874 31.823 0.085 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556