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_B 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 0.000 176.195 176.117 0.130 0.000 1.063 2 I CA 0.000 61.271 61.300 -0.048 0.000 1.566 2 I CB 0.000 37.801 38.000 -0.332 0.000 1.214 3 P HA 0.198 nan 4.420 nan 0.000 0.274 3 P C -0.104 177.331 177.300 0.226 0.000 1.231 3 P CA -0.031 63.145 63.100 0.126 0.000 0.790 3 P CB 1.248 32.990 31.700 0.070 0.000 0.951 4 D N 1.211 121.707 120.400 0.161 0.000 2.157 4 D HA -0.243 4.397 4.640 0.000 0.000 0.191 4 D C 1.184 177.600 176.300 0.194 0.000 1.004 4 D CA 2.206 56.291 54.000 0.142 0.000 0.854 4 D CB -0.694 40.129 40.800 0.039 0.000 0.936 4 D HN 0.617 nan 8.370 nan 0.000 0.446 5 D N -0.106 120.374 120.400 0.133 0.000 2.392 5 D HA -0.095 4.545 4.640 0.000 0.000 0.228 5 D C 1.008 177.381 176.300 0.122 0.000 1.003 5 D CA 0.551 54.616 54.000 0.109 0.000 0.917 5 D CB -0.356 40.483 40.800 0.065 0.000 0.890 5 D HN 0.275 nan 8.370 nan 0.000 0.532 6 E N -1.050 119.245 120.200 0.157 0.000 2.463 6 E HA 0.120 4.470 4.350 0.000 0.000 0.193 6 E C -0.409 176.216 176.600 0.042 0.000 1.041 6 E CA -0.298 56.148 56.400 0.077 0.000 0.879 6 E CB 0.241 29.952 29.700 0.018 0.000 0.997 6 E HN 0.275 nan 8.360 nan 0.000 0.478 7 F N 0.509 120.494 119.950 0.057 0.000 2.403 7 F HA 0.347 4.874 4.527 -0.000 0.000 0.326 7 F C 0.646 176.473 175.800 0.045 0.000 1.081 7 F CA -0.795 57.243 58.000 0.064 0.000 1.041 7 F CB 0.916 39.938 39.000 0.036 0.000 1.234 7 F HN -0.198 nan 8.300 nan 0.000 0.503 8 I N 3.071 123.788 120.570 0.245 0.000 2.322 8 I HA 0.139 4.309 4.170 0.000 0.000 0.292 8 I C 0.039 176.242 176.117 0.143 0.000 1.060 8 I CA -0.381 61.003 61.300 0.139 0.000 1.309 8 I CB 0.609 38.664 38.000 0.092 0.000 1.415 8 I HN 0.495 nan 8.210 nan 0.000 0.492 9 K N 4.428 124.890 120.400 0.102 0.000 0.000 9 K HA 0.341 4.661 4.320 0.000 0.000 0.000 9 K C -0.031 176.598 176.600 0.048 0.000 0.000 9 K CA -0.375 55.953 56.287 0.069 0.000 0.000 9 K CB 0.412 32.942 32.500 0.050 0.000 0.000 9 K HN 0.428 nan 8.250 nan 0.000 0.000 10 N N 0.355 119.074 118.700 0.032 0.000 2.616 10 N HA 0.147 4.887 4.740 0.000 0.000 0.281 10 N C -2.443 173.076 175.510 0.015 0.000 1.145 10 N CA -1.438 51.627 53.050 0.024 0.000 0.919 10 N CB 1.373 39.875 38.487 0.024 0.000 1.509 10 N HN 0.208 nan 8.380 nan 0.000 0.537 11 P HA -0.183 nan 4.420 nan 0.000 0.219 11 P C 0.752 178.055 177.300 0.007 0.000 1.145 11 P CA 1.394 64.499 63.100 0.009 0.000 0.813 11 P CB 0.284 31.989 31.700 0.009 0.000 0.771 12 S N -2.285 113.420 115.700 0.007 0.000 2.540 12 S HA 0.193 4.663 4.470 0.000 0.000 0.218 12 S C 0.567 175.169 174.600 0.004 0.000 0.977 12 S CA -0.414 57.790 58.200 0.005 0.000 0.918 12 S CB -0.223 62.980 63.200 0.007 0.000 0.806 12 S HN -0.082 nan 8.310 nan 0.000 0.496 13 V N 4.238 124.155 119.914 0.004 0.000 2.487 13 V HA 0.524 4.644 4.120 0.000 0.000 0.298 13 V C -2.240 173.849 176.094 -0.008 0.000 1.028 13 V CA -2.003 60.297 62.300 0.000 0.000 0.860 13 V CB 1.803 33.629 31.823 0.006 0.000 0.991 13 V HN 0.260 nan 8.190 nan 0.000 0.427 14 P HA 0.545 nan 4.420 nan 0.000 0.274 14 P C 0.261 177.533 177.300 -0.046 0.000 1.256 14 P CA 0.657 63.741 63.100 -0.026 0.000 0.795 14 P CB 1.215 32.901 31.700 -0.023 0.000 1.038 15 G N 0.191 108.955 108.800 -0.060 0.000 2.582 15 G HA2 -0.069 3.891 3.960 0.000 0.000 0.222 15 G HA3 -0.069 3.891 3.960 0.000 0.000 0.222 15 G C -2.942 171.887 174.900 -0.118 0.000 1.311 15 G CA -0.529 44.508 45.100 -0.104 0.000 0.915 15 G HN 0.689 nan 8.290 nan 0.000 0.528 16 P HA 0.362 nan 4.420 nan 0.000 0.274 16 P C 0.302 177.447 177.300 -0.258 0.000 1.231 16 P CA 0.185 63.063 63.100 -0.369 0.000 0.790 16 P CB 0.443 31.636 31.700 -0.846 0.000 0.951 17 T N 1.526 115.942 114.554 -0.230 0.000 2.934 17 T HA 0.225 4.575 4.350 0.000 0.000 0.306 17 T C 0.959 175.577 174.700 -0.137 0.000 1.042 17 T CA 0.234 62.246 62.100 -0.146 0.000 1.145 17 T CB 0.031 68.827 68.868 -0.119 0.000 0.982 17 T HN 0.592 nan 8.240 nan 0.000 0.544 21 V N 1.529 121.424 119.914 -0.032 0.000 2.323 21 V HA -0.157 3.963 4.120 0.000 0.000 0.244 21 V C 2.039 178.106 176.094 -0.044 0.000 1.041 21 V CA 2.081 64.358 62.300 -0.039 0.000 1.025 21 V CB -0.402 31.397 31.823 -0.040 0.000 0.656 21 V HN 0.166 nan 8.190 nan 0.000 0.451 22 R N -0.675 119.798 120.500 -0.045 0.000 2.127 22 R HA -0.211 4.129 4.340 0.000 0.000 0.238 22 R C 2.394 178.674 176.300 -0.033 0.000 1.134 22 R CA 1.671 57.746 56.100 -0.041 0.000 0.975 22 R CB -0.909 29.369 30.300 -0.037 0.000 0.865 22 R HN 0.618 nan 8.270 nan 0.000 0.447 23 C N 0.565 119.847 119.300 -0.030 0.000 2.462 23 C HA -0.027 4.433 4.460 0.000 0.000 0.278 23 C C 2.450 177.413 174.990 -0.044 0.000 1.253 23 C CA 0.427 59.427 59.018 -0.029 0.000 1.713 23 C CB -0.898 26.829 27.740 -0.023 0.000 2.049 23 C HN 0.465 nan 8.230 nan 0.000 0.477 24 L N 1.144 122.335 121.223 -0.053 0.000 2.201 24 L HA 0.221 4.561 4.340 0.000 0.000 0.212 24 L C 1.254 178.063 176.870 -0.101 0.000 1.105 24 L CA 1.358 56.151 54.840 -0.078 0.000 0.775 24 L CB -0.799 41.213 42.059 -0.079 0.000 0.913 24 L HN 0.359 nan 8.230 nan 0.000 0.440 28 L N 2.528 123.671 121.223 -0.132 0.000 2.046 28 L HA 0.053 4.393 4.340 0.000 0.000 0.208 28 L C 2.981 179.798 176.870 -0.089 0.000 1.077 28 L CA 2.034 56.771 54.840 -0.173 0.000 0.747 28 L CB -0.594 41.256 42.059 -0.349 0.000 0.896 28 L HN 0.599 nan 8.230 nan 0.000 0.432 29 A N -0.407 122.371 122.820 -0.069 0.000 1.940 29 A HA -0.217 4.103 4.320 0.000 0.000 0.219 29 A C 0.939 178.514 177.584 -0.016 0.000 1.176 29 A CA 1.140 53.159 52.037 -0.031 0.000 0.631 29 A CB -0.411 18.573 19.000 -0.027 0.000 0.814 29 A HN 0.590 nan 8.150 nan 0.000 0.446 30 E N -1.451 118.736 120.200 -0.022 0.000 2.240 30 E HA -0.143 4.207 4.350 0.000 0.000 0.194 30 E C -2.331 174.267 176.600 -0.003 0.000 1.385 30 E CA 0.214 56.607 56.400 -0.010 0.000 0.686 30 E CB -1.921 27.778 29.700 -0.002 0.000 1.125 30 E HN 0.490 nan 8.360 nan 0.000 0.359 31 P HA 0.144 nan 4.420 nan 0.000 0.268 31 P C 0.242 177.542 177.300 -0.001 0.000 1.204 31 P CA 0.220 63.318 63.100 -0.003 0.000 0.768 31 P CB 0.958 32.653 31.700 -0.008 0.000 0.842 32 G N 2.122 110.923 108.800 0.003 0.000 2.513 32 G HA2 0.229 4.189 3.960 0.000 0.000 0.317 32 G HA3 0.229 4.189 3.960 0.000 0.000 0.317 32 G C 0.521 175.422 174.900 0.002 0.000 1.277 32 G CA -0.622 44.480 45.100 0.004 0.000 0.955 32 G HN 0.183 nan 8.290 nan 0.000 0.484 33 K N 1.197 121.598 120.400 0.000 0.000 2.442 33 K HA -0.081 4.239 4.320 0.000 0.000 0.200 33 K C 0.907 177.507 176.600 0.000 0.000 1.045 33 K CA 0.733 57.019 56.287 -0.002 0.000 0.937 33 K CB 0.183 32.682 32.500 -0.002 0.000 0.757 33 K HN 0.452 nan 8.250 nan 0.000 0.474 34 N N 0.779 119.482 118.700 0.005 0.000 2.220 34 N HA -0.005 4.735 4.740 0.000 0.000 0.195 34 N C -0.204 175.316 175.510 0.016 0.000 1.123 34 N CA 0.036 53.091 53.050 0.010 0.000 0.874 34 N CB 0.402 38.896 38.487 0.012 0.000 0.995 34 N HN 0.100 nan 8.380 nan 0.000 0.498 35 D N 0.803 121.212 120.400 0.015 0.000 2.372 35 D HA 0.111 4.751 4.640 0.000 0.000 0.243 35 D C 0.137 176.454 176.300 0.030 0.000 1.121 35 D CA 0.083 54.098 54.000 0.025 0.000 0.898 35 D CB 1.948 42.761 40.800 0.022 0.000 1.202 35 D HN -0.233 nan 8.370 nan 0.000 0.428 36 V N 1.727 121.674 119.914 0.055 0.000 2.328 36 V HA 0.546 4.666 4.120 0.000 0.000 0.278 36 V C 0.471 176.629 176.094 0.108 0.000 1.021 36 V CA -0.694 61.662 62.300 0.093 0.000 0.838 36 V CB 0.889 32.802 31.823 0.149 0.000 0.999 36 V HN 0.642 nan 8.190 nan 0.000 0.447 37 A N 4.409 127.279 122.820 0.084 0.000 2.281 37 A HA 0.933 5.253 4.320 0.000 0.000 0.329 37 A C -0.621 177.062 177.584 0.165 0.000 1.122 37 A CA -0.707 51.382 52.037 0.086 0.000 0.850 37 A CB 1.970 20.988 19.000 0.030 0.000 1.207 37 A HN 1.112 nan 8.150 nan 0.000 0.495 38 V N 0.888 120.879 119.914 0.128 0.000 2.697 38 V HA 0.530 4.650 4.120 0.000 0.000 0.300 38 V C -2.139 173.999 176.094 0.074 0.000 1.115 38 V CA -0.510 61.880 62.300 0.150 0.000 0.912 38 V CB 1.921 33.822 31.823 0.130 0.000 1.024 38 V HN 0.997 nan 8.190 nan 0.000 0.431 39 D N 5.239 125.679 120.400 0.066 0.000 2.453 39 D HA 0.438 5.078 4.640 0.000 0.000 0.238 39 D C -0.588 175.730 176.300 0.031 0.000 1.088 39 D CA -0.115 53.905 54.000 0.033 0.000 0.854 39 D CB 1.847 42.660 40.800 0.022 0.000 1.076 39 D HN 0.391 nan 8.370 nan 0.000 0.533 40 V N 3.751 123.675 119.914 0.018 0.000 2.427 40 V HA 0.546 4.666 4.120 0.000 0.000 0.268 40 V C 1.273 177.370 176.094 0.004 0.000 1.046 40 V CA 0.307 62.614 62.300 0.012 0.000 0.970 40 V CB 0.663 32.488 31.823 0.002 0.000 1.001 40 V HN 0.895 nan 8.190 nan 0.000 0.476 41 G N 3.819 112.623 108.800 0.007 0.000 2.414 41 G HA2 -0.217 3.743 3.960 0.000 0.000 0.256 41 G HA3 -0.217 3.743 3.960 0.000 0.000 0.256 41 G C 0.667 175.565 174.900 -0.003 0.000 1.128 41 G CA 0.007 45.107 45.100 0.000 0.000 0.944 41 G HN 1.325 nan 8.290 nan 0.000 0.500 42 C N -0.649 118.654 119.300 0.005 0.000 2.409 42 C HA 0.386 4.846 4.460 0.000 0.000 0.288 42 C C 2.943 177.928 174.990 -0.008 0.000 1.395 42 C CA 0.812 59.832 59.018 0.003 0.000 1.792 42 C CB -1.357 26.394 27.740 0.018 0.000 1.847 42 C HN 2.462 nan 8.230 nan 0.000 0.534 43 G N 1.503 110.299 108.800 -0.007 0.000 2.702 43 G HA2 -0.423 3.537 3.960 0.000 0.000 0.342 43 G HA3 -0.423 3.537 3.960 0.000 0.000 0.342 43 G C 1.023 175.918 174.900 -0.008 0.000 1.258 43 G CA 1.904 46.996 45.100 -0.014 0.000 0.990 43 G HN 0.563 nan 8.290 nan 0.000 0.548 44 T N 1.361 115.895 114.554 -0.034 0.000 2.962 44 T HA 0.307 4.657 4.350 0.000 0.000 0.270 44 T C 2.111 176.835 174.700 0.041 0.000 1.088 44 T CA 2.382 64.474 62.100 -0.013 0.000 1.127 44 T CB -0.376 68.438 68.868 -0.090 0.000 0.883 44 T HN 2.375 nan 8.240 nan 0.000 0.493 45 G N -0.004 108.799 108.800 0.006 0.000 2.192 45 G HA2 -0.139 3.821 3.960 0.000 0.000 0.193 45 G HA3 -0.139 3.821 3.960 0.000 0.000 0.193 45 G C 1.013 175.968 174.900 0.091 0.000 0.999 45 G CA 0.160 45.307 45.100 0.078 0.000 0.659 45 G HN 0.619 nan 8.290 nan 0.000 0.503 46 G N 0.689 109.414 108.800 -0.124 0.000 2.628 46 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 46 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 46 G C 1.818 176.714 174.900 -0.005 0.000 1.240 46 G CA 2.580 47.559 45.100 -0.202 0.000 0.792 46 G HN 1.045 nan 8.290 nan 0.000 0.593 47 V N 0.659 120.550 119.914 -0.038 0.000 2.407 47 V HA -0.168 3.952 4.120 0.000 0.000 0.248 47 V C 3.146 179.246 176.094 0.011 0.000 1.055 47 V CA 2.320 64.612 62.300 -0.013 0.000 1.049 47 V CB -0.864 30.944 31.823 -0.026 0.000 0.662 47 V HN 0.423 nan 8.190 nan 0.000 0.455 48 T N 0.316 114.883 114.554 0.022 0.000 2.708 48 T HA -0.122 4.228 4.350 0.000 0.000 0.266 48 T C 1.972 176.692 174.700 0.034 0.000 1.037 48 T CA 1.202 63.318 62.100 0.026 0.000 1.146 48 T CB -0.280 68.607 68.868 0.031 0.000 0.865 48 T HN 0.125 nan 8.240 nan 0.000 0.435 49 L N 1.496 122.762 121.223 0.072 0.000 1.997 49 L HA -0.142 4.198 4.340 0.000 0.000 0.216 49 L C 2.617 179.500 176.870 0.021 0.000 1.074 49 L CA 1.977 56.854 54.840 0.061 0.000 0.763 49 L CB -1.129 41.001 42.059 0.119 0.000 0.890 49 L HN 0.304 nan 8.230 nan 0.000 0.434 50 E N -0.388 119.831 120.200 0.031 0.000 2.077 50 E HA -0.192 4.158 4.350 0.000 0.000 0.193 50 E C 2.385 178.983 176.600 -0.004 0.000 0.989 50 E CA 0.853 57.257 56.400 0.007 0.000 0.800 50 E CB -0.343 29.364 29.700 0.011 0.000 0.746 50 E HN 0.470 nan 8.360 nan 0.000 0.452 51 L N 0.479 121.701 121.223 -0.002 0.000 2.027 51 L HA -0.138 4.202 4.340 0.000 0.000 0.206 51 L C 2.561 179.421 176.870 -0.017 0.000 1.074 51 L CA 1.006 55.840 54.840 -0.010 0.000 0.745 51 L CB -0.622 41.431 42.059 -0.009 0.000 0.898 51 L HN 0.068 nan 8.230 nan 0.000 0.433 52 A N 0.509 123.318 122.820 -0.017 0.000 1.896 52 A HA -0.249 4.071 4.320 0.000 0.000 0.220 52 A C 2.118 179.689 177.584 -0.022 0.000 1.206 52 A CA 2.133 54.155 52.037 -0.025 0.000 0.647 52 A CB -1.417 17.574 19.000 -0.015 0.000 0.828 52 A HN 0.479 nan 8.150 nan 0.000 0.455 53 G N -2.195 106.596 108.800 -0.016 0.000 3.155 53 G HA2 0.213 4.173 3.960 0.000 0.000 0.213 53 G HA3 0.213 4.173 3.960 0.000 0.000 0.213 53 G C 1.270 176.161 174.900 -0.015 0.000 1.196 53 G CA 0.386 45.477 45.100 -0.016 0.000 0.846 53 G HN 0.545 nan 8.290 nan 0.000 0.516 54 R N -1.114 119.376 120.500 -0.016 0.000 2.551 54 R HA 0.186 4.526 4.340 0.000 0.000 0.202 54 R C 0.992 177.284 176.300 -0.013 0.000 0.861 54 R CA 0.376 56.468 56.100 -0.013 0.000 1.018 54 R CB 0.307 30.599 30.300 -0.012 0.000 1.435 54 R HN 0.315 nan 8.270 nan 0.000 0.659 55 V N -0.867 119.037 119.914 -0.016 0.000 3.438 55 V HA 0.385 4.505 4.120 0.000 0.000 0.298 55 V C 1.257 177.337 176.094 -0.023 0.000 1.148 55 V CA -0.589 61.701 62.300 -0.015 0.000 0.994 55 V CB 1.739 33.554 31.823 -0.013 0.000 1.236 55 V HN 0.056 nan 8.190 nan 0.000 0.455 56 R N -0.013 120.475 120.500 -0.021 0.000 2.052 56 R HA 0.238 4.578 4.340 0.000 0.000 0.224 56 R C 1.061 177.326 176.300 -0.059 0.000 1.165 56 R CA 0.594 56.678 56.100 -0.027 0.000 0.939 56 R CB 0.014 30.308 30.300 -0.009 0.000 0.834 56 R HN 0.775 nan 8.270 nan 0.000 0.435 57 R N 0.069 120.522 120.500 -0.079 0.000 2.494 57 R HA 0.404 4.744 4.340 0.000 0.000 0.305 57 R C -1.809 174.326 176.300 -0.274 0.000 0.959 57 R CA -0.517 55.465 56.100 -0.197 0.000 0.864 57 R CB 2.170 32.349 30.300 -0.202 0.000 1.159 57 R HN 0.075 nan 8.270 nan 0.000 0.446 58 V N 5.396 125.086 119.914 -0.373 0.000 2.487 58 V HA 0.414 4.534 4.120 0.000 0.000 0.298 58 V C -1.193 174.639 176.094 -0.436 0.000 1.028 58 V CA -0.698 61.431 62.300 -0.285 0.000 0.860 58 V CB 1.572 33.318 31.823 -0.128 0.000 0.991 58 V HN 0.688 nan 8.190 nan 0.000 0.427 59 Y N 2.856 123.160 120.300 0.007 0.000 2.356 59 Y HA 0.680 5.230 4.550 -0.000 0.000 0.334 59 Y C 0.510 176.414 175.900 0.006 0.000 0.958 59 Y CA -0.575 57.529 58.100 0.007 0.000 1.196 59 Y CB 1.690 40.154 38.460 0.005 0.000 1.137 59 Y HN 0.681 nan 8.280 nan 0.000 0.485 60 A N 5.992 128.877 122.820 0.108 0.000 2.280 60 A HA 0.671 4.991 4.320 0.000 0.000 0.320 60 A C -0.507 177.119 177.584 0.070 0.000 1.366 60 A CA -0.498 51.580 52.037 0.069 0.000 0.938 60 A CB -0.266 18.757 19.000 0.038 0.000 1.157 60 A HN 0.799 nan 8.150 nan 0.000 0.536 61 I N 2.012 122.619 120.570 0.060 0.000 2.437 61 I HA 0.470 4.640 4.170 0.000 0.000 0.298 61 I C -0.455 175.678 176.117 0.027 0.000 0.984 61 I CA -0.396 60.930 61.300 0.044 0.000 1.214 61 I CB 1.744 39.766 38.000 0.037 0.000 1.365 61 I HN 0.558 nan 8.210 nan 0.000 0.469 62 D N 4.436 124.850 120.400 0.022 0.000 2.795 62 D HA 0.100 4.740 4.640 0.000 0.000 0.206 62 D C 0.281 176.589 176.300 0.013 0.000 1.278 62 D CA -0.527 53.482 54.000 0.015 0.000 0.839 62 D CB 1.604 42.413 40.800 0.015 0.000 1.700 62 D HN 0.642 nan 8.370 nan 0.000 0.549 63 R N 2.029 122.534 120.500 0.009 0.000 2.280 63 R HA 0.006 4.346 4.340 0.000 0.000 0.207 63 R C 0.516 176.820 176.300 0.008 0.000 1.043 63 R CA 0.111 56.216 56.100 0.008 0.000 1.006 63 R CB -0.054 30.249 30.300 0.005 0.000 0.885 63 R HN 0.031 nan 8.270 nan 0.000 0.467 64 N N 1.683 120.388 118.700 0.008 0.000 2.419 64 N HA 0.145 4.885 4.740 0.000 0.000 0.264 64 N C -2.030 173.487 175.510 0.011 0.000 1.031 64 N CA -2.576 50.480 53.050 0.008 0.000 0.951 64 N CB 1.902 40.393 38.487 0.007 0.000 1.101 64 N HN -0.194 nan 8.380 nan 0.000 0.488 65 P HA -0.080 nan 4.420 nan 0.000 0.215 65 P C 0.774 178.083 177.300 0.014 0.000 1.157 65 P CA 1.093 64.201 63.100 0.013 0.000 0.863 65 P CB 0.429 32.136 31.700 0.011 0.000 0.787 66 E N -0.381 119.826 120.200 0.013 0.000 2.209 66 E HA -0.150 4.200 4.350 0.000 0.000 0.196 66 E C 1.973 178.584 176.600 0.019 0.000 0.993 66 E CA 1.344 57.753 56.400 0.015 0.000 0.819 66 E CB -0.719 28.989 29.700 0.013 0.000 0.745 66 E HN 0.210 nan 8.360 nan 0.000 0.477 67 A N 1.227 124.057 122.820 0.017 0.000 1.929 67 A HA -0.107 4.213 4.320 0.000 0.000 0.216 67 A C 2.126 179.725 177.584 0.025 0.000 1.176 67 A CA 0.741 52.789 52.037 0.018 0.000 0.628 67 A CB -0.233 18.774 19.000 0.012 0.000 0.816 67 A HN 0.103 nan 8.150 nan 0.000 0.444 68 I N -0.341 120.243 120.570 0.023 0.000 2.546 68 I HA -0.098 4.072 4.170 0.000 0.000 0.255 68 I C 2.520 178.654 176.117 0.028 0.000 1.163 68 I CA 1.438 62.754 61.300 0.027 0.000 1.457 68 I CB -1.306 36.708 38.000 0.024 0.000 1.092 68 I HN 0.309 nan 8.210 nan 0.000 0.434 69 S N 0.417 116.132 115.700 0.026 0.000 2.357 69 S HA -0.115 4.356 4.470 0.000 0.000 0.221 69 S C 2.086 176.706 174.600 0.034 0.000 1.031 69 S CA 1.840 60.056 58.200 0.026 0.000 0.982 69 S CB -0.074 63.139 63.200 0.021 0.000 0.853 69 S HN 0.436 nan 8.310 nan 0.000 0.458 70 T N 1.221 115.799 114.554 0.039 0.000 2.708 70 T HA -0.091 4.259 4.350 0.000 0.000 0.266 70 T C 1.923 176.669 174.700 0.076 0.000 1.037 70 T CA 1.877 64.010 62.100 0.055 0.000 1.146 70 T CB -0.849 68.052 68.868 0.054 0.000 0.865 70 T HN 0.408 nan 8.240 nan 0.000 0.435 71 T N 1.323 115.918 114.554 0.069 0.000 2.746 71 T HA -0.049 4.301 4.350 0.000 0.000 0.267 71 T C 1.089 175.833 174.700 0.072 0.000 1.039 71 T CA 1.049 63.199 62.100 0.083 0.000 1.142 71 T CB -0.217 68.688 68.868 0.060 0.000 0.866 71 T HN 0.538 nan 8.240 nan 0.000 0.444 75 L N 1.919 123.202 121.223 0.100 0.000 2.191 75 L HA -0.118 4.222 4.340 0.000 0.000 0.212 75 L C 2.511 179.413 176.870 0.052 0.000 1.103 75 L CA 1.580 56.468 54.840 0.081 0.000 0.769 75 L CB -0.028 42.062 42.059 0.051 0.000 0.908 75 L HN 0.250 nan 8.230 nan 0.000 0.438 76 Q N -0.355 119.456 119.800 0.018 0.000 2.049 76 Q HA -0.150 4.190 4.340 0.000 0.000 0.198 76 Q C 2.294 178.248 176.000 -0.076 0.000 0.971 76 Q CA 1.112 56.903 55.803 -0.020 0.000 0.833 76 Q CB 0.106 28.831 28.738 -0.021 0.000 0.896 76 Q HN 0.193 nan 8.270 nan 0.000 0.434 77 R N -0.146 120.267 120.500 -0.145 0.000 2.170 77 R HA -0.130 4.210 4.340 0.000 0.000 0.242 77 R C 0.742 176.726 176.300 -0.527 0.000 1.145 77 R CA 1.186 57.079 56.100 -0.345 0.000 0.984 77 R CB -0.339 29.678 30.300 -0.472 0.000 0.869 77 R HN 0.514 nan 8.270 nan 0.000 0.455 78 H N -0.677 118.345 119.070 -0.080 0.000 2.469 78 H HA 0.178 4.734 4.556 0.000 0.000 0.286 78 H C 0.533 175.830 175.328 -0.052 0.000 1.106 78 H CA 0.275 56.276 56.048 -0.077 0.000 1.055 78 H CB 0.380 30.079 29.762 -0.105 0.000 1.618 78 H HN 0.273 nan 8.280 nan 0.000 0.559 79 G N 1.843 110.644 108.800 0.001 0.000 2.386 79 G HA2 -0.263 3.697 3.960 0.000 0.000 0.295 79 G HA3 -0.263 3.697 3.960 0.000 0.000 0.295 79 G C -0.219 174.691 174.900 0.016 0.000 0.979 79 G CA 0.448 45.549 45.100 0.001 0.000 1.193 79 G HN 0.348 nan 8.290 nan 0.000 0.508 80 L N -1.579 119.658 121.223 0.022 0.000 2.479 80 L HA 0.794 5.134 4.340 0.000 0.000 0.255 80 L C 1.078 177.954 176.870 0.009 0.000 1.026 80 L CA -0.478 54.372 54.840 0.016 0.000 0.842 80 L CB 2.201 44.275 42.059 0.025 0.000 1.444 80 L HN 0.972 nan 8.230 nan 0.000 0.409 81 G N 0.061 108.859 108.800 -0.002 0.000 2.198 81 G HA2 -0.180 3.780 3.960 0.000 0.000 0.156 81 G HA3 -0.180 3.780 3.960 0.000 0.000 0.156 81 G C 0.085 174.974 174.900 -0.018 0.000 1.012 81 G CA 0.034 45.129 45.100 -0.009 0.000 0.692 81 G HN 0.670 nan 8.290 nan 0.000 0.492 82 D N 0.819 121.208 120.400 -0.018 0.000 2.347 82 D HA 0.072 4.712 4.640 0.000 0.000 0.215 82 D C 1.776 178.056 176.300 -0.033 0.000 0.976 82 D CA 1.177 55.165 54.000 -0.020 0.000 0.884 82 D CB 0.112 40.903 40.800 -0.015 0.000 0.915 82 D HN 0.584 nan 8.370 nan 0.000 0.526 83 N N 0.109 118.781 118.700 -0.046 0.000 2.351 83 N HA 0.029 4.769 4.740 0.000 0.000 0.254 83 N C -1.010 174.430 175.510 -0.116 0.000 1.241 83 N CA -0.101 52.905 53.050 -0.074 0.000 0.883 83 N CB 0.484 38.932 38.487 -0.064 0.000 1.202 83 N HN -0.154 nan 8.380 nan 0.000 0.512 84 V N 0.907 120.764 119.914 -0.095 0.000 2.443 84 V HA 0.352 4.472 4.120 0.000 0.000 0.293 84 V C -0.266 175.775 176.094 -0.088 0.000 1.021 84 V CA -0.438 61.797 62.300 -0.109 0.000 0.848 84 V CB 1.539 33.330 31.823 -0.054 0.000 0.998 84 V HN 0.129 nan 8.190 nan 0.000 0.424 85 T N 7.095 121.572 114.554 -0.128 0.000 2.738 85 T HA 0.554 4.904 4.350 0.000 0.000 0.298 85 T C 0.195 174.920 174.700 0.042 0.000 0.962 85 T CA -0.092 61.997 62.100 -0.020 0.000 0.972 85 T CB 0.277 69.178 68.868 0.055 0.000 0.928 85 T HN 0.316 nan 8.240 nan 0.000 0.474 89 G N 2.712 111.520 108.800 0.013 0.000 2.347 89 G HA2 0.013 3.973 3.960 0.000 0.000 0.341 89 G HA3 0.013 3.973 3.960 0.000 0.000 0.341 89 G C -1.412 173.492 174.900 0.007 0.000 1.287 89 G CA -0.454 44.651 45.100 0.009 0.000 0.984 89 G HN 0.498 nan 8.290 nan 0.000 0.526 90 D N 0.094 120.496 120.400 0.004 0.000 2.372 90 D HA 0.605 5.245 4.640 0.000 0.000 0.243 90 D C 1.474 177.775 176.300 0.001 0.000 1.121 90 D CA 0.938 54.939 54.000 0.002 0.000 0.898 90 D CB 1.475 42.275 40.800 -0.000 0.000 1.202 90 D HN 0.843 nan 8.370 nan 0.000 0.428 91 A N 4.609 127.428 122.820 -0.000 0.000 1.873 91 A HA -0.026 4.294 4.320 0.000 0.000 0.215 91 A C -0.616 176.963 177.584 -0.007 0.000 1.186 91 A CA 0.993 53.029 52.037 -0.002 0.000 0.616 91 A CB -1.322 17.677 19.000 -0.002 0.000 0.823 91 A HN 0.550 nan 8.150 nan 0.000 0.442 92 P HA -0.175 nan 4.420 nan 0.000 0.215 92 P C 1.231 178.523 177.300 -0.013 0.000 1.157 92 P CA 1.652 64.746 63.100 -0.010 0.000 0.874 92 P CB -0.052 31.644 31.700 -0.008 0.000 0.790 93 E N -1.074 119.120 120.200 -0.011 0.000 2.152 93 E HA -0.091 4.259 4.350 0.000 0.000 0.192 93 E C 2.032 178.622 176.600 -0.017 0.000 0.983 93 E CA 0.905 57.297 56.400 -0.012 0.000 0.818 93 E CB -0.387 29.308 29.700 -0.007 0.000 0.758 93 E HN 0.125 nan 8.360 nan 0.000 0.467 94 A N 0.709 123.520 122.820 -0.015 0.000 1.897 94 A HA -0.105 4.215 4.320 0.000 0.000 0.215 94 A C 2.094 179.652 177.584 -0.042 0.000 1.181 94 A CA 0.749 52.775 52.037 -0.019 0.000 0.620 94 A CB -0.453 18.544 19.000 -0.005 0.000 0.821 94 A HN 0.130 nan 8.150 nan 0.000 0.443 95 L N -0.595 120.605 121.223 -0.039 0.000 2.046 95 L HA -0.254 4.086 4.340 0.000 0.000 0.208 95 L C 2.585 179.413 176.870 -0.069 0.000 1.077 95 L CA 1.290 56.096 54.840 -0.056 0.000 0.747 95 L CB -0.710 41.328 42.059 -0.035 0.000 0.896 95 L HN 0.462 nan 8.230 nan 0.000 0.432 96 C N -0.046 119.225 119.300 -0.049 0.000 2.409 96 C HA -0.145 4.315 4.460 0.000 0.000 0.284 96 C C 2.542 177.496 174.990 -0.059 0.000 1.354 96 C CA 0.723 59.714 59.018 -0.046 0.000 1.787 96 C CB -1.052 26.670 27.740 -0.029 0.000 1.900 96 C HN 0.436 nan 8.230 nan 0.000 0.520 97 K N 0.046 120.403 120.400 -0.071 0.000 2.361 97 K HA 0.188 4.508 4.320 0.000 0.000 0.196 97 K C 0.420 176.941 176.600 -0.132 0.000 1.039 97 K CA 0.396 56.636 56.287 -0.078 0.000 1.001 97 K CB 0.150 32.614 32.500 -0.059 0.000 0.795 97 K HN 0.472 nan 8.250 nan 0.000 0.495 98 I N 2.196 122.647 120.570 -0.200 0.000 2.662 98 I HA 0.091 4.261 4.170 0.000 0.000 0.291 98 I C -2.071 173.903 176.117 -0.239 0.000 1.046 98 I CA -2.478 58.608 61.300 -0.357 0.000 1.361 98 I CB 0.750 38.426 38.000 -0.541 0.000 1.429 98 I HN -0.138 nan 8.210 nan 0.000 0.558 99 P HA 0.089 nan 4.420 nan 0.000 0.286 99 P C -1.218 176.041 177.300 -0.068 0.000 1.293 99 P CA -0.450 62.593 63.100 -0.095 0.000 0.770 99 P CB 0.363 32.045 31.700 -0.030 0.000 1.206 100 D N 0.195 120.585 120.400 -0.015 0.000 2.399 100 D HA 0.123 4.763 4.640 0.000 0.000 0.241 100 D C 0.173 176.492 176.300 0.032 0.000 1.133 100 D CA 0.437 54.440 54.000 0.006 0.000 0.890 100 D CB 0.227 41.038 40.800 0.018 0.000 1.201 100 D HN 0.194 nan 8.370 nan 0.000 0.432 101 I N -1.668 118.926 120.570 0.039 0.000 2.693 101 I HA 0.345 4.515 4.170 0.000 0.000 0.303 101 I C 0.140 176.293 176.117 0.059 0.000 1.025 101 I CA -0.641 60.697 61.300 0.064 0.000 1.086 101 I CB 1.931 39.972 38.000 0.067 0.000 1.268 101 I HN 0.167 nan 8.210 nan 0.000 0.440 102 D N 3.160 123.596 120.400 0.061 0.000 2.324 102 D HA 0.351 4.991 4.640 0.000 0.000 0.212 102 D C 0.393 176.720 176.300 0.046 0.000 0.984 102 D CA 1.183 55.214 54.000 0.052 0.000 0.885 102 D CB 1.385 42.212 40.800 0.045 0.000 0.996 102 D HN 0.460 nan 8.370 nan 0.000 0.505 103 I N 0.546 121.143 120.570 0.044 0.000 2.582 103 I HA 0.460 4.630 4.170 0.000 0.000 0.292 103 I C -1.038 175.098 176.117 0.030 0.000 1.066 103 I CA -0.857 60.461 61.300 0.031 0.000 1.053 103 I CB 2.509 40.522 38.000 0.023 0.000 1.241 103 I HN -0.242 nan 8.210 nan 0.000 0.421 104 A N 5.891 128.718 122.820 0.011 0.000 2.375 104 A HA 0.776 5.096 4.320 0.000 0.000 0.295 104 A C -1.228 176.350 177.584 -0.011 0.000 1.066 104 A CA -0.477 51.562 52.037 0.003 0.000 0.722 104 A CB 1.437 20.429 19.000 -0.014 0.000 1.206 104 A HN 0.387 nan 8.150 nan 0.000 0.435 105 V N 3.348 123.260 119.914 -0.003 0.000 2.350 105 V HA 0.359 4.479 4.120 0.000 0.000 0.285 105 V C -0.356 175.732 176.094 -0.011 0.000 1.014 105 V CA -0.543 61.751 62.300 -0.010 0.000 0.831 105 V CB 1.412 33.229 31.823 -0.009 0.000 1.000 105 V HN 0.620 nan 8.190 nan 0.000 0.433 106 V N 5.213 125.115 119.914 -0.019 0.000 2.318 106 V HA 0.540 4.660 4.120 0.000 0.000 0.271 106 V C 1.030 177.114 176.094 -0.017 0.000 1.030 106 V CA 0.447 62.736 62.300 -0.019 0.000 0.844 106 V CB 0.809 32.615 31.823 -0.028 0.000 1.015 106 V HN 0.911 nan 8.190 nan 0.000 0.460 107 G N 3.906 112.697 108.800 -0.015 0.000 2.672 107 G HA2 0.294 4.254 3.960 0.000 0.000 0.200 107 G HA3 0.294 4.254 3.960 0.000 0.000 0.200 107 G C 0.825 175.716 174.900 -0.015 0.000 1.819 107 G CA 0.212 45.302 45.100 -0.017 0.000 0.902 107 G HN 0.896 nan 8.290 nan 0.000 0.512 108 G N 0.357 109.149 108.800 -0.013 0.000 2.248 108 G HA2 0.317 4.277 3.960 0.000 0.000 0.260 108 G HA3 0.317 4.277 3.960 0.000 0.000 0.260 108 G C 1.336 176.230 174.900 -0.009 0.000 1.214 108 G CA 0.843 45.937 45.100 -0.010 0.000 0.979 108 G HN 0.804 nan 8.290 nan 0.000 0.454 109 S N 2.551 118.246 115.700 -0.009 0.000 2.359 109 S HA 0.027 4.497 4.470 0.000 0.000 0.224 109 S C 2.281 176.877 174.600 -0.007 0.000 1.035 109 S CA 1.347 59.541 58.200 -0.009 0.000 1.018 109 S CB -0.504 62.691 63.200 -0.008 0.000 0.876 109 S HN 2.213 nan 8.310 nan 0.000 0.448 110 G N 0.491 109.288 108.800 -0.004 0.000 2.184 110 G HA2 0.066 4.026 3.960 0.000 0.000 0.264 110 G HA3 0.066 4.026 3.960 0.000 0.000 0.264 110 G C 1.356 176.255 174.900 -0.002 0.000 0.975 110 G CA 0.743 45.842 45.100 -0.003 0.000 0.642 110 G HN 1.905 nan 8.290 nan 0.000 0.536 111 G N -0.751 108.047 108.800 -0.002 0.000 2.217 111 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 111 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 111 G C 0.320 175.218 174.900 -0.003 0.000 0.990 111 G CA 0.994 46.094 45.100 -0.001 0.000 0.627 111 G HN 1.065 nan 8.290 nan 0.000 0.522 112 E N 0.208 120.405 120.200 -0.006 0.000 2.511 112 E HA 0.426 4.776 4.350 0.000 0.000 0.214 112 E C 1.785 178.378 176.600 -0.012 0.000 1.062 112 E CA -0.519 55.876 56.400 -0.007 0.000 1.213 112 E CB 0.434 30.130 29.700 -0.006 0.000 1.214 112 E HN 0.316 nan 8.360 nan 0.000 0.441 113 L N 1.520 122.734 121.223 -0.015 0.000 1.970 113 L HA -0.270 4.070 4.340 0.000 0.000 0.212 113 L C 2.462 179.316 176.870 -0.027 0.000 1.071 113 L CA 2.084 56.910 54.840 -0.023 0.000 0.751 113 L CB -0.500 41.544 42.059 -0.025 0.000 0.889 113 L HN 0.291 nan 8.230 nan 0.000 0.432 114 Q N -0.382 119.402 119.800 -0.027 0.000 2.077 114 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 114 Q C 2.129 178.119 176.000 -0.017 0.000 0.989 114 Q CA 2.485 58.273 55.803 -0.026 0.000 0.853 114 Q CB -0.403 28.320 28.738 -0.023 0.000 0.907 114 Q HN 0.764 nan 8.270 nan 0.000 0.418 115 E N 0.060 120.252 120.200 -0.013 0.000 2.046 115 E HA -0.117 4.233 4.350 0.000 0.000 0.190 115 E C 2.331 178.926 176.600 -0.009 0.000 0.982 115 E CA 0.876 57.272 56.400 -0.008 0.000 0.800 115 E CB -0.115 29.581 29.700 -0.007 0.000 0.756 115 E HN 0.473 nan 8.360 nan 0.000 0.449 116 I N 1.197 121.759 120.570 -0.013 0.000 2.145 116 I HA -0.358 3.812 4.170 0.000 0.000 0.244 116 I C 2.431 178.537 176.117 -0.018 0.000 1.075 116 I CA 1.191 62.482 61.300 -0.015 0.000 1.332 116 I CB -0.224 37.765 38.000 -0.018 0.000 1.033 116 I HN 0.224 nan 8.210 nan 0.000 0.410 117 L N -0.275 120.932 121.223 -0.025 0.000 2.056 117 L HA -0.197 4.143 4.340 0.000 0.000 0.207 117 L C 2.750 179.622 176.870 0.004 0.000 1.078 117 L CA 1.137 55.957 54.840 -0.034 0.000 0.749 117 L CB -0.646 41.380 42.059 -0.055 0.000 0.901 117 L HN 0.216 nan 8.230 nan 0.000 0.433 118 R N 0.669 121.177 120.500 0.013 0.000 2.091 118 R HA -0.185 4.155 4.340 0.000 0.000 0.238 118 R C 2.290 178.610 176.300 0.034 0.000 1.136 118 R CA 1.587 57.707 56.100 0.034 0.000 0.959 118 R CB -0.232 30.079 30.300 0.019 0.000 0.856 118 R HN 0.317 nan 8.270 nan 0.000 0.437 119 I N 0.382 120.961 120.570 0.015 0.000 2.179 119 I HA -0.306 3.864 4.170 0.000 0.000 0.242 119 I C 2.260 178.387 176.117 0.018 0.000 1.088 119 I CA 1.291 62.597 61.300 0.010 0.000 1.357 119 I CB -0.237 37.761 38.000 -0.003 0.000 1.051 119 I HN 0.199 nan 8.210 nan 0.000 0.409 120 I N 0.812 121.390 120.570 0.014 0.000 2.163 120 I HA -0.367 3.803 4.170 0.000 0.000 0.243 120 I C 2.670 178.828 176.117 0.068 0.000 1.085 120 I CA 1.512 62.823 61.300 0.018 0.000 1.347 120 I CB -0.547 37.444 38.000 -0.013 0.000 1.044 120 I HN 0.237 nan 8.210 nan 0.000 0.408 121 K N 1.024 121.496 120.400 0.119 0.000 2.059 121 K HA -0.285 4.035 4.320 0.000 0.000 0.212 121 K C 1.588 178.282 176.600 0.156 0.000 1.050 121 K CA 2.221 58.670 56.287 0.269 0.000 0.927 121 K CB -0.238 32.458 32.500 0.327 0.000 0.714 121 K HN 0.330 nan 8.250 nan 0.000 0.447 122 D N 0.185 120.636 120.400 0.084 0.000 2.378 122 D HA -0.065 4.575 4.640 0.000 0.000 0.222 122 D C 0.684 177.005 176.300 0.034 0.000 0.980 122 D CA 0.949 54.976 54.000 0.044 0.000 0.907 122 D CB 0.271 41.087 40.800 0.025 0.000 0.899 122 D HN 0.365 nan 8.370 nan 0.000 0.527 123 K N -0.035 120.389 120.400 0.040 0.000 2.438 123 K HA 0.140 4.460 4.320 0.000 0.000 0.205 123 K C 0.005 176.629 176.600 0.040 0.000 1.033 123 K CA -0.452 55.850 56.287 0.024 0.000 1.089 123 K CB 1.237 33.738 32.500 0.002 0.000 0.857 123 K HN -0.099 nan 8.250 nan 0.000 0.522 124 L N 2.415 123.681 121.223 0.072 0.000 2.331 124 L HA 0.170 4.510 4.340 0.000 0.000 0.278 124 L C -0.221 176.693 176.870 0.073 0.000 1.106 124 L CA 0.065 54.959 54.840 0.090 0.000 0.824 124 L CB 0.475 42.633 42.059 0.164 0.000 1.142 124 L HN -0.054 nan 8.230 nan 0.000 0.443 125 K N 5.168 125.605 120.400 0.061 0.000 2.138 125 K HA 0.322 4.642 4.320 0.000 0.000 0.251 125 K C -2.233 174.399 176.600 0.053 0.000 1.015 125 K CA -1.518 54.797 56.287 0.048 0.000 0.917 125 K CB 0.025 32.551 32.500 0.042 0.000 1.021 125 K HN 0.448 nan 8.250 nan 0.000 0.485 126 P HA -0.053 nan 4.420 nan 0.000 0.266 126 P C 0.378 177.705 177.300 0.045 0.000 1.195 126 P CA 0.844 63.966 63.100 0.035 0.000 0.768 126 P CB 0.448 32.160 31.700 0.021 0.000 0.838 127 G N 1.731 110.564 108.800 0.055 0.000 2.184 127 G HA2 -0.193 3.767 3.960 0.000 0.000 0.264 127 G HA3 -0.193 3.767 3.960 0.000 0.000 0.264 127 G C 0.685 175.628 174.900 0.071 0.000 0.975 127 G CA -0.108 45.027 45.100 0.058 0.000 0.642 127 G HN 0.903 nan 8.290 nan 0.000 0.536 128 G N -0.537 108.315 108.800 0.086 0.000 2.614 128 G HA2 0.517 4.477 3.960 0.000 0.000 0.239 128 G HA3 0.517 4.477 3.960 0.000 0.000 0.239 128 G C 0.039 174.994 174.900 0.093 0.000 1.240 128 G CA -0.197 44.954 45.100 0.085 0.000 0.842 128 G HN 0.576 nan 8.290 nan 0.000 0.584 129 R N -0.249 120.287 120.500 0.060 0.000 2.534 129 R HA 0.514 4.854 4.340 0.000 0.000 0.301 129 R C -0.495 175.804 176.300 -0.001 0.000 0.961 129 R CA -0.483 55.644 56.100 0.045 0.000 0.871 129 R CB 2.141 32.468 30.300 0.044 0.000 1.170 129 R HN 0.406 nan 8.270 nan 0.000 0.446 130 I N 4.449 124.989 120.570 -0.049 0.000 2.406 130 I HA 0.464 4.634 4.170 0.000 0.000 0.290 130 I C -0.553 175.540 176.117 -0.041 0.000 0.999 130 I CA -0.653 60.584 61.300 -0.105 0.000 1.124 130 I CB 1.532 39.358 38.000 -0.289 0.000 1.289 130 I HN 0.436 nan 8.210 nan 0.000 0.441 131 I N 6.676 127.233 120.570 -0.022 0.000 2.478 131 I HA 0.371 4.541 4.170 0.000 0.000 0.287 131 I C -0.778 175.337 176.117 -0.004 0.000 1.042 131 I CA -0.809 60.502 61.300 0.019 0.000 1.067 131 I CB 2.177 40.180 38.000 0.005 0.000 1.233 131 I HN 0.140 nan 8.210 nan 0.000 0.431 132 V N 4.550 124.468 119.914 0.006 0.000 2.384 132 V HA 0.349 4.469 4.120 0.000 0.000 0.287 132 V C 0.186 176.283 176.094 0.006 0.000 1.020 132 V CA -0.447 61.848 62.300 -0.008 0.000 0.850 132 V CB 1.643 33.450 31.823 -0.026 0.000 0.987 132 V HN 0.708 nan 8.190 nan 0.000 0.436 133 T N 4.996 119.548 114.554 -0.004 0.000 2.743 133 T HA 0.653 5.003 4.350 0.000 0.000 0.293 133 T C 0.173 174.871 174.700 -0.003 0.000 0.945 133 T CA -0.110 61.987 62.100 -0.004 0.000 1.030 133 T CB 1.131 69.989 68.868 -0.016 0.000 0.912 133 T HN 0.906 nan 8.240 nan 0.000 0.483 134 A N 3.246 126.069 122.820 0.004 0.000 2.350 134 A HA 0.775 5.095 4.320 0.000 0.000 0.324 134 A C 0.287 177.875 177.584 0.006 0.000 1.118 134 A CA -0.653 51.388 52.037 0.006 0.000 0.783 134 A CB 0.745 19.753 19.000 0.015 0.000 1.236 134 A HN 0.719 nan 8.150 nan 0.000 0.457 135 I N 0.756 121.329 120.570 0.005 0.000 4.624 135 I HA 0.182 4.352 4.170 0.000 0.000 0.327 135 I C 0.040 176.162 176.117 0.009 0.000 1.295 135 I CA 0.678 61.981 61.300 0.004 0.000 1.267 135 I CB -0.487 37.511 38.000 -0.003 0.000 1.249 135 I HN 0.472 nan 8.210 nan 0.000 0.440 136 L N 0.889 122.119 121.223 0.012 0.000 2.325 136 L HA 0.245 4.585 4.340 0.000 0.000 0.279 136 L C 1.375 178.261 176.870 0.028 0.000 1.054 136 L CA -0.361 54.489 54.840 0.017 0.000 0.804 136 L CB 2.101 44.170 42.059 0.016 0.000 1.200 136 L HN 0.002 nan 8.230 nan 0.000 0.436 137 L N 2.293 123.533 121.223 0.029 0.000 1.989 137 L HA -0.222 4.118 4.340 0.000 0.000 0.211 137 L C 2.188 179.100 176.870 0.070 0.000 1.071 137 L CA 1.979 56.843 54.840 0.041 0.000 0.749 137 L CB -0.195 41.880 42.059 0.026 0.000 0.890 137 L HN 0.658 nan 8.230 nan 0.000 0.431 138 E N -0.820 119.421 120.200 0.068 0.000 2.065 138 E HA -0.236 4.114 4.350 0.000 0.000 0.201 138 E C 2.043 178.704 176.600 0.102 0.000 1.016 138 E CA 2.186 58.647 56.400 0.101 0.000 0.818 138 E CB -0.844 28.899 29.700 0.071 0.000 0.749 138 E HN 0.509 nan 8.360 nan 0.000 0.453 139 T N 0.874 115.462 114.554 0.056 0.000 2.759 139 T HA -0.173 4.177 4.350 0.000 0.000 0.269 139 T C 1.613 176.333 174.700 0.034 0.000 1.042 139 T CA 1.508 63.626 62.100 0.030 0.000 1.140 139 T CB -0.176 68.701 68.868 0.015 0.000 0.864 139 T HN 0.131 nan 8.240 nan 0.000 0.455 140 K N 0.230 120.666 120.400 0.061 0.000 2.032 140 K HA -0.065 4.255 4.320 0.000 0.000 0.209 140 K C 1.978 178.639 176.600 0.101 0.000 1.048 140 K CA 1.394 57.723 56.287 0.069 0.000 0.927 140 K CB -0.331 32.215 32.500 0.077 0.000 0.712 140 K HN 0.275 nan 8.250 nan 0.000 0.441 141 F N 2.239 122.185 119.950 -0.005 0.000 2.206 141 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 141 F C 2.222 178.018 175.800 -0.007 0.000 1.090 141 F CA 1.472 59.469 58.000 -0.006 0.000 1.323 141 F CB -0.184 38.813 39.000 -0.004 0.000 1.028 141 F HN -0.002 nan 8.300 nan 0.000 0.492 142 E N 1.220 121.311 120.200 -0.181 0.000 2.150 142 E HA 0.037 4.387 4.350 0.000 0.000 0.193 142 E C 1.169 177.643 176.600 -0.210 0.000 0.985 142 E CA 0.783 57.028 56.400 -0.257 0.000 0.814 142 E CB -0.449 29.196 29.700 -0.091 0.000 0.752 142 E HN 0.383 nan 8.360 nan 0.000 0.466 146 C N 1.831 121.043 119.300 -0.146 0.000 2.462 146 C HA 0.061 4.521 4.460 0.000 0.000 0.278 146 C C 2.495 177.478 174.990 -0.012 0.000 1.253 146 C CA 0.715 59.690 59.018 -0.071 0.000 1.713 146 C CB -1.106 26.593 27.740 -0.068 0.000 2.049 146 C HN 0.433 nan 8.230 nan 0.000 0.477 147 L N 0.689 121.891 121.223 -0.035 0.000 2.081 147 L HA -0.221 4.119 4.340 0.000 0.000 0.212 147 L C 2.890 179.843 176.870 0.139 0.000 1.080 147 L CA 1.707 56.560 54.840 0.020 0.000 0.754 147 L CB -0.749 41.248 42.059 -0.104 0.000 0.893 147 L HN 0.426 nan 8.230 nan 0.000 0.433 148 R N 0.334 120.858 120.500 0.040 0.000 2.061 148 R HA -0.165 4.175 4.340 0.000 0.000 0.230 148 R C 1.894 178.219 176.300 0.042 0.000 1.140 148 R CA 1.936 58.060 56.100 0.039 0.000 0.940 148 R CB -0.214 30.082 30.300 -0.007 0.000 0.839 148 R HN 0.284 nan 8.270 nan 0.000 0.429 149 D N 0.863 121.272 120.400 0.015 0.000 2.228 149 D HA -0.175 4.465 4.640 0.000 0.000 0.203 149 D C 1.776 178.093 176.300 0.028 0.000 0.988 149 D CA 1.049 55.054 54.000 0.008 0.000 0.864 149 D CB -0.079 40.714 40.800 -0.013 0.000 0.928 149 D HN 0.349 nan 8.370 nan 0.000 0.469 150 L N -0.833 120.441 121.223 0.085 0.000 2.599 150 L HA 0.144 4.484 4.340 0.000 0.000 0.230 150 L C 1.639 178.513 176.870 0.007 0.000 1.141 150 L CA 0.522 55.431 54.840 0.115 0.000 0.877 150 L CB 0.015 42.248 42.059 0.290 0.000 1.009 150 L HN 0.172 nan 8.230 nan 0.000 0.447 151 G N -0.797 108.002 108.800 -0.002 0.000 2.195 151 G HA2 -0.258 3.702 3.960 0.000 0.000 0.224 151 G HA3 -0.258 3.702 3.960 0.000 0.000 0.224 151 G C 0.161 174.956 174.900 -0.175 0.000 0.990 151 G CA -0.469 44.549 45.100 -0.137 0.000 0.639 151 G HN 0.141 nan 8.290 nan 0.000 0.514 152 F N 1.322 121.254 119.950 -0.030 0.000 2.362 152 F HA 0.590 5.117 4.527 0.000 0.000 0.311 152 F C 0.609 176.383 175.800 -0.044 0.000 1.161 152 F CA -0.752 57.228 58.000 -0.032 0.000 1.085 152 F CB 0.520 39.501 39.000 -0.031 0.000 1.311 152 F HN -0.158 nan 8.300 nan 0.000 0.524 153 D N 1.268 121.769 120.400 0.167 0.000 2.373 153 D HA 0.333 4.973 4.640 0.000 0.000 0.227 153 D C -0.617 175.675 176.300 -0.014 0.000 1.091 153 D CA -0.034 53.994 54.000 0.047 0.000 0.840 153 D CB 1.534 42.347 40.800 0.023 0.000 1.060 153 D HN 0.299 nan 8.370 nan 0.000 0.502 154 V N 1.236 121.115 119.914 -0.058 0.000 2.785 154 V HA 0.597 4.717 4.120 0.000 0.000 0.300 154 V C 0.003 175.942 176.094 -0.259 0.000 1.062 154 V CA -0.576 61.630 62.300 -0.158 0.000 1.029 154 V CB 1.678 33.435 31.823 -0.110 0.000 1.024 154 V HN 0.383 nan 8.190 nan 0.000 0.477 155 N N 2.613 121.024 118.700 -0.482 0.000 2.277 155 N HA 0.607 5.347 4.740 0.000 0.000 0.286 155 N C -1.560 173.689 175.510 -0.435 0.000 1.140 155 N CA -0.415 52.289 53.050 -0.577 0.000 0.799 155 N CB 3.033 40.840 38.487 -1.135 0.000 1.596 155 N HN 0.922 nan 8.380 nan 0.000 0.473 156 I N 0.404 120.904 120.570 -0.117 0.000 2.569 156 I HA 0.394 4.564 4.170 0.000 0.000 0.290 156 I C -1.251 174.947 176.117 0.135 0.000 1.088 156 I CA -0.280 61.049 61.300 0.049 0.000 1.047 156 I CB 2.017 40.030 38.000 0.022 0.000 1.237 156 I HN 0.368 nan 8.210 nan 0.000 0.421 157 T N 6.044 120.706 114.554 0.180 0.000 2.906 157 T HA 0.314 4.664 4.350 0.000 0.000 0.302 157 T C -0.688 174.055 174.700 0.072 0.000 1.002 157 T CA -0.485 61.689 62.100 0.124 0.000 0.988 157 T CB 1.200 70.144 68.868 0.128 0.000 0.972 157 T HN 0.496 nan 8.240 nan 0.000 0.447 158 E N 2.910 123.140 120.200 0.050 0.000 2.227 158 E HA 0.359 4.709 4.350 0.000 0.000 0.282 158 E C -0.689 175.923 176.600 0.021 0.000 1.015 158 E CA -0.454 55.965 56.400 0.033 0.000 0.823 158 E CB 1.351 31.067 29.700 0.028 0.000 1.081 158 E HN 0.501 nan 8.360 nan 0.000 0.396 159 L N 4.164 125.395 121.223 0.013 0.000 2.324 159 L HA 0.309 4.649 4.340 0.000 0.000 0.274 159 L C -0.162 176.709 176.870 0.002 0.000 1.012 159 L CA -0.533 54.310 54.840 0.005 0.000 0.859 159 L CB 0.903 42.960 42.059 -0.002 0.000 1.224 159 L HN 0.247 nan 8.230 nan 0.000 0.429 160 N N 5.206 123.908 118.700 0.003 0.000 2.420 160 N HA 0.462 5.202 4.740 0.000 0.000 0.249 160 N C -0.515 174.995 175.510 -0.000 0.000 1.033 160 N CA -0.153 52.898 53.050 0.002 0.000 0.944 160 N CB 1.832 40.321 38.487 0.003 0.000 1.113 160 N HN 0.439 nan 8.380 nan 0.000 0.502 161 I N 1.023 121.592 120.570 -0.002 0.000 2.577 161 I HA 0.618 4.788 4.170 0.000 0.000 0.305 161 I C 0.202 176.318 176.117 -0.002 0.000 0.986 161 I CA -0.952 60.346 61.300 -0.003 0.000 1.189 161 I CB 1.737 39.734 38.000 -0.006 0.000 1.355 161 I HN 0.310 nan 8.210 nan 0.000 0.476 162 A N 5.159 127.978 122.820 -0.001 0.000 2.437 162 A HA 0.726 5.046 4.320 0.000 0.000 0.293 162 A C -0.829 176.755 177.584 0.000 0.000 1.038 162 A CA -0.755 51.282 52.037 -0.000 0.000 0.708 162 A CB 1.308 20.308 19.000 0.000 0.000 1.251 162 A HN 0.726 nan 8.150 nan 0.000 0.409 163 R N 1.218 121.719 120.500 0.001 0.000 2.711 163 R HA 0.650 4.990 4.340 0.000 0.000 0.284 163 R C 0.178 176.480 176.300 0.003 0.000 0.968 163 R CA -0.707 55.394 56.100 0.002 0.000 0.924 163 R CB 2.222 32.524 30.300 0.003 0.000 1.162 163 R HN 0.800 nan 8.270 nan 0.000 0.465 164 G N 1.487 110.289 108.800 0.004 0.000 2.353 164 G HA2 0.262 4.222 3.960 0.000 0.000 0.284 164 G HA3 0.262 4.222 3.960 0.000 0.000 0.284 164 G C -0.505 174.398 174.900 0.005 0.000 1.172 164 G CA -0.449 44.653 45.100 0.004 0.000 0.854 164 G HN 0.382 nan 8.290 nan 0.000 0.485 165 R N 2.215 122.718 120.500 0.004 0.000 2.445 165 R HA 0.575 4.915 4.340 0.000 0.000 0.308 165 R C 0.022 176.324 176.300 0.004 0.000 0.961 165 R CA -0.692 55.410 56.100 0.005 0.000 0.862 165 R CB 1.325 31.628 30.300 0.005 0.000 1.144 165 R HN 0.555 nan 8.270 nan 0.000 0.447 166 A N 6.079 128.901 122.820 0.005 0.000 2.454 166 A HA 0.378 4.698 4.320 0.000 0.000 0.260 166 A C -0.436 177.151 177.584 0.004 0.000 1.106 166 A CA -0.150 51.889 52.037 0.004 0.000 0.780 166 A CB 0.242 19.245 19.000 0.005 0.000 1.044 166 A HN 0.681 nan 8.150 nan 0.000 0.498 167 L N 1.237 122.462 121.223 0.003 0.000 2.283 167 L HA 0.330 4.670 4.340 0.000 0.000 0.259 167 L C 0.824 177.695 176.870 0.003 0.000 1.027 167 L CA -0.833 54.009 54.840 0.003 0.000 0.828 167 L CB 1.620 43.681 42.059 0.003 0.000 1.380 167 L HN 0.772 nan 8.230 nan 0.000 0.425 168 D N 0.582 120.983 120.400 0.002 0.000 2.097 168 D HA -0.132 4.508 4.640 0.000 0.000 0.197 168 D C 1.950 178.252 176.300 0.002 0.000 0.984 168 D CA 1.469 55.470 54.000 0.002 0.000 0.826 168 D CB 0.324 41.125 40.800 0.002 0.000 0.973 168 D HN 0.533 nan 8.370 nan 0.000 0.460 169 R N -0.410 120.091 120.500 0.002 0.000 2.241 169 R HA 0.118 4.458 4.340 0.000 0.000 0.224 169 R C 1.147 177.448 176.300 0.002 0.000 1.101 169 R CA 1.035 57.136 56.100 0.002 0.000 0.995 169 R CB -0.075 30.226 30.300 0.002 0.000 0.870 169 R HN 0.211 nan 8.270 nan 0.000 0.463 170 G N -0.616 108.185 108.800 0.002 0.000 2.292 170 G HA2 -0.034 3.926 3.960 0.000 0.000 0.194 170 G HA3 -0.034 3.926 3.960 0.000 0.000 0.194 170 G C -1.000 173.901 174.900 0.002 0.000 1.329 170 G CA -0.297 44.804 45.100 0.002 0.000 1.100 170 G HN 0.140 nan 8.290 nan 0.000 0.470 175 S N 3.805 119.505 115.700 -0.000 0.000 2.617 175 S HA 0.708 5.178 4.470 0.000 0.000 0.283 175 S C -0.274 174.324 174.600 -0.003 0.000 1.189 175 S CA -0.879 57.320 58.200 -0.001 0.000 1.036 175 S CB 1.375 64.574 63.200 -0.001 0.000 1.014 175 S HN 0.577 nan 8.310 nan 0.000 0.522 176 R N 1.880 122.377 120.500 -0.004 0.000 2.668 176 R HA 0.398 4.738 4.340 0.000 0.000 0.279 176 R C -0.207 176.089 176.300 -0.006 0.000 0.976 176 R CA -0.796 55.300 56.100 -0.007 0.000 0.978 176 R CB 0.530 30.824 30.300 -0.010 0.000 1.133 176 R HN 0.589 nan 8.270 nan 0.000 0.484 177 N N 2.021 120.717 118.700 -0.007 0.000 2.415 177 N HA 0.154 4.894 4.740 0.000 0.000 0.248 177 N C -2.232 173.275 175.510 -0.004 0.000 1.271 177 N CA -1.033 52.014 53.050 -0.005 0.000 0.913 177 N CB -0.010 38.474 38.487 -0.005 0.000 1.129 177 N HN 0.155 nan 8.380 nan 0.000 0.444 178 P HA 0.081 nan 4.420 nan 0.000 0.268 178 P C -0.780 176.521 177.300 0.001 0.000 1.205 178 P CA 0.021 63.122 63.100 0.002 0.000 0.771 178 P CB 0.625 32.328 31.700 0.005 0.000 0.858 179 V N 2.460 122.375 119.914 0.002 0.000 2.443 179 V HA 0.592 4.712 4.120 0.000 0.000 0.293 179 V C 0.164 176.264 176.094 0.010 0.000 1.021 179 V CA -0.859 61.441 62.300 0.001 0.000 0.848 179 V CB 1.348 33.166 31.823 -0.008 0.000 0.998 179 V HN 0.646 nan 8.190 nan 0.000 0.424 180 A N 5.867 128.698 122.820 0.018 0.000 2.304 180 A HA 0.905 5.225 4.320 0.000 0.000 0.301 180 A C -0.680 176.928 177.584 0.039 0.000 1.132 180 A CA -0.473 51.583 52.037 0.032 0.000 0.819 180 A CB 0.747 19.769 19.000 0.037 0.000 1.094 180 A HN 0.810 nan 8.150 nan 0.000 0.492 181 L N 2.467 123.732 121.223 0.069 0.000 2.372 181 L HA 0.412 4.752 4.340 0.000 0.000 0.274 181 L C -1.409 175.579 176.870 0.197 0.000 0.988 181 L CA -0.441 54.458 54.840 0.099 0.000 0.833 181 L CB 1.554 43.651 42.059 0.062 0.000 1.236 181 L HN 0.554 nan 8.230 nan 0.000 0.410 182 I N 4.564 125.220 120.570 0.143 0.000 2.330 182 I HA 0.343 4.513 4.170 0.000 0.000 0.289 182 I C -0.454 175.748 176.117 0.142 0.000 1.001 182 I CA -0.277 61.080 61.300 0.095 0.000 1.193 182 I CB 0.855 38.854 38.000 -0.002 0.000 1.345 182 I HN 0.316 nan 8.210 nan 0.000 0.461 183 Y N 2.775 123.047 120.300 -0.048 0.000 2.576 183 Y HA 0.882 5.432 4.550 0.000 0.000 0.346 183 Y C 0.134 176.001 175.900 -0.054 0.000 1.018 183 Y CA -1.181 56.882 58.100 -0.061 0.000 1.050 183 Y CB 1.024 39.461 38.460 -0.039 0.000 1.280 183 Y HN 0.533 nan 8.280 nan 0.000 0.474 184 T N -0.834 113.714 114.554 -0.011 0.000 2.897 184 T HA 0.685 5.035 4.350 0.000 0.000 0.278 184 T C 0.611 175.362 174.700 0.085 0.000 0.981 184 T CA -0.327 61.755 62.100 -0.030 0.000 0.973 184 T CB 1.007 69.839 68.868 -0.060 0.000 1.092 184 T HN 1.157 nan 8.240 nan 0.000 0.543 185 G N 0.037 108.903 108.800 0.111 0.000 2.594 185 G HA2 0.442 4.402 3.960 0.000 0.000 0.243 185 G HA3 0.442 4.402 3.960 0.000 0.000 0.243 185 G C 0.197 175.180 174.900 0.137 0.000 1.229 185 G CA -0.698 44.473 45.100 0.118 0.000 0.843 185 G HN 0.779 nan 8.290 nan 0.000 0.578 186 V N 0.000 119.983 119.914 0.114 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.357 62.300 0.095 0.000 1.235 186 V CB 0.000 31.865 31.823 0.070 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556