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 1kxz_1_D 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 0.000 176.101 176.117 -0.026 0.000 1.063 2 I CA 0.000 61.189 61.300 -0.185 0.000 1.566 2 I CB 0.000 37.660 38.000 -0.567 0.000 1.214 3 P HA 0.285 nan 4.420 nan 0.000 0.274 3 P C -0.056 177.350 177.300 0.176 0.000 1.237 3 P CA -0.111 63.032 63.100 0.070 0.000 0.793 3 P CB 1.015 32.735 31.700 0.033 0.000 0.977 4 D N 0.465 120.999 120.400 0.224 0.000 2.203 4 D HA -0.211 4.433 4.640 0.007 0.000 0.199 4 D C 1.085 177.545 176.300 0.265 0.000 0.997 4 D CA 1.734 55.914 54.000 0.301 0.000 0.863 4 D CB -0.407 40.472 40.800 0.132 0.000 0.928 4 D HN 0.491 nan 8.370 nan 0.000 0.458 5 D N 0.323 120.805 120.400 0.137 0.000 2.178 5 D HA -0.107 4.537 4.640 0.007 0.000 0.201 5 D C 1.143 177.485 176.300 0.070 0.000 0.980 5 D CA 0.817 54.870 54.000 0.089 0.000 0.842 5 D CB -0.071 40.758 40.800 0.049 0.000 0.948 5 D HN 0.346 nan 8.370 nan 0.000 0.472 6 E N -0.627 119.582 120.200 0.017 0.000 2.463 6 E HA 0.063 4.417 4.350 0.007 0.000 0.191 6 E C -0.397 176.136 176.600 -0.113 0.000 1.083 6 E CA -0.155 56.215 56.400 -0.050 0.000 0.872 6 E CB 0.117 29.776 29.700 -0.069 0.000 0.966 6 E HN 0.286 nan 8.360 nan 0.000 0.491 7 F N 0.617 120.620 119.950 0.090 0.000 2.421 7 F HA 0.326 4.858 4.527 0.007 0.000 0.337 7 F C 0.558 176.394 175.800 0.059 0.000 1.105 7 F CA -0.899 57.155 58.000 0.090 0.000 1.049 7 F CB 1.072 40.099 39.000 0.044 0.000 1.139 7 F HN -0.153 nan 8.300 nan 0.000 0.479 8 I N 4.704 125.427 120.570 0.254 0.000 2.347 8 I HA 0.082 4.256 4.170 0.007 0.000 0.294 8 I C -0.084 176.119 176.117 0.143 0.000 1.090 8 I CA -0.278 61.109 61.300 0.145 0.000 1.314 8 I CB 0.226 38.284 38.000 0.097 0.000 1.423 8 I HN 0.521 nan 8.210 nan 0.000 0.503 9 K N 4.703 125.167 120.400 0.107 0.000 2.155 9 K HA 0.335 4.660 4.320 0.007 0.000 0.237 9 K C -0.025 176.603 176.600 0.047 0.000 1.040 9 K CA -0.505 55.824 56.287 0.069 0.000 0.912 9 K CB 0.358 32.890 32.500 0.053 0.000 1.137 9 K HN 0.408 nan 8.250 nan 0.000 0.498 10 N N 0.285 119.002 118.700 0.029 0.000 2.503 10 N HA 0.212 4.957 4.740 0.007 0.000 0.287 10 N C -2.420 173.098 175.510 0.014 0.000 1.096 10 N CA -1.847 51.216 53.050 0.022 0.000 0.936 10 N CB 1.481 39.980 38.487 0.020 0.000 1.570 10 N HN 0.175 nan 8.380 nan 0.000 0.504 11 P HA -0.175 nan 4.420 nan 0.000 0.217 11 P C 0.783 178.086 177.300 0.005 0.000 1.148 11 P CA 1.443 64.548 63.100 0.009 0.000 0.834 11 P CB 0.229 31.934 31.700 0.009 0.000 0.783 12 S N -2.041 113.662 115.700 0.005 0.000 2.548 12 S HA 0.134 4.609 4.470 0.007 0.000 0.215 12 S C 0.694 175.294 174.600 0.001 0.000 0.976 12 S CA -0.334 57.868 58.200 0.003 0.000 0.908 12 S CB -0.400 62.803 63.200 0.004 0.000 0.781 12 S HN -0.087 nan 8.310 nan 0.000 0.519 13 V N 4.913 124.826 119.914 -0.000 0.000 2.334 13 V HA 0.447 4.571 4.120 0.007 0.000 0.281 13 V C -2.240 173.845 176.094 -0.015 0.000 1.016 13 V CA -2.130 60.167 62.300 -0.006 0.000 0.832 13 V CB 1.284 33.106 31.823 -0.002 0.000 0.999 13 V HN 0.295 nan 8.190 nan 0.000 0.439 14 P HA 0.460 nan 4.420 nan 0.000 0.269 14 P C 0.221 177.489 177.300 -0.053 0.000 1.215 14 P CA 0.700 63.782 63.100 -0.030 0.000 0.780 14 P CB 1.326 33.010 31.700 -0.026 0.000 0.898 15 G N 1.890 110.651 108.800 -0.065 0.000 2.371 15 G HA2 0.054 4.018 3.960 0.007 0.000 0.663 15 G HA3 0.054 4.018 3.960 0.007 0.000 0.663 15 G C -3.316 171.514 174.900 -0.116 0.000 1.311 15 G CA -0.859 44.172 45.100 -0.115 0.000 0.985 15 G HN 0.526 nan 8.290 nan 0.000 0.566 16 P HA 0.436 nan 4.420 nan 0.000 0.276 16 P C 0.427 177.589 177.300 -0.229 0.000 1.252 16 P CA -0.105 62.770 63.100 -0.375 0.000 0.802 16 P CB 0.269 31.483 31.700 -0.811 0.000 1.035 17 T N -0.465 113.952 114.554 -0.229 0.000 2.916 17 T HA 0.414 4.768 4.350 0.007 0.000 0.303 17 T C 0.832 175.471 174.700 -0.101 0.000 1.025 17 T CA -0.499 61.522 62.100 -0.131 0.000 1.142 17 T CB 0.062 68.862 68.868 -0.113 0.000 0.947 17 T HN 0.590 nan 8.240 nan 0.000 0.544 21 V N 1.311 121.214 119.914 -0.018 0.000 2.346 21 V HA -0.083 4.042 4.120 0.007 0.000 0.244 21 V C 2.053 178.127 176.094 -0.033 0.000 1.037 21 V CA 1.880 64.164 62.300 -0.026 0.000 1.029 21 V CB -0.351 31.456 31.823 -0.027 0.000 0.663 21 V HN 0.142 nan 8.190 nan 0.000 0.454 22 R N -0.798 119.684 120.500 -0.030 0.000 2.105 22 R HA -0.208 4.136 4.340 0.007 0.000 0.239 22 R C 2.400 178.684 176.300 -0.026 0.000 1.135 22 R CA 1.696 57.778 56.100 -0.029 0.000 0.967 22 R CB -0.924 29.365 30.300 -0.019 0.000 0.861 22 R HN 0.530 nan 8.270 nan 0.000 0.442 23 C N 0.682 119.969 119.300 -0.021 0.000 2.413 23 C HA -0.111 4.353 4.460 0.007 0.000 0.277 23 C C 2.552 177.518 174.990 -0.041 0.000 1.228 23 C CA 0.719 59.723 59.018 -0.024 0.000 1.731 23 C CB -0.930 26.799 27.740 -0.018 0.000 2.042 23 C HN 0.451 nan 8.230 nan 0.000 0.468 24 L N 0.947 122.140 121.223 -0.049 0.000 2.056 24 L HA 0.161 4.505 4.340 0.007 0.000 0.207 24 L C 1.327 178.136 176.870 -0.102 0.000 1.078 24 L CA 1.485 56.280 54.840 -0.076 0.000 0.749 24 L CB -0.868 41.148 42.059 -0.071 0.000 0.901 24 L HN 0.319 nan 8.230 nan 0.000 0.433 28 L N 2.329 123.454 121.223 -0.164 0.000 2.109 28 L HA 0.140 4.484 4.340 0.007 0.000 0.207 28 L C 3.015 179.808 176.870 -0.129 0.000 1.086 28 L CA 1.917 56.617 54.840 -0.233 0.000 0.760 28 L CB -0.531 41.281 42.059 -0.412 0.000 0.910 28 L HN 0.584 nan 8.230 nan 0.000 0.437 29 A N 0.100 122.865 122.820 -0.092 0.000 1.968 29 A HA -0.160 4.164 4.320 0.007 0.000 0.217 29 A C 0.961 178.525 177.584 -0.032 0.000 1.169 29 A CA 0.785 52.793 52.037 -0.049 0.000 0.638 29 A CB -0.424 18.553 19.000 -0.038 0.000 0.812 29 A HN 0.643 nan 8.150 nan 0.000 0.446 30 E N -1.310 118.867 120.200 -0.038 0.000 2.197 30 E HA -0.176 4.178 4.350 0.007 0.000 0.184 30 E C -2.305 174.288 176.600 -0.012 0.000 1.439 30 E CA 0.292 56.677 56.400 -0.024 0.000 0.688 30 E CB -2.382 27.306 29.700 -0.020 0.000 1.090 30 E HN 0.423 nan 8.360 nan 0.000 0.341 31 P HA 0.171 nan 4.420 nan 0.000 0.265 31 P C 0.302 177.602 177.300 -0.001 0.000 1.187 31 P CA 0.745 63.843 63.100 -0.004 0.000 0.766 31 P CB 0.957 32.654 31.700 -0.006 0.000 0.820 32 G N 1.313 110.116 108.800 0.005 0.000 2.482 32 G HA2 0.285 4.249 3.960 0.007 0.000 0.317 32 G HA3 0.285 4.249 3.960 0.007 0.000 0.317 32 G C 0.225 175.129 174.900 0.007 0.000 1.241 32 G CA -0.712 44.391 45.100 0.006 0.000 0.967 32 G HN 0.241 nan 8.290 nan 0.000 0.482 33 K N 0.557 120.960 120.400 0.005 0.000 2.442 33 K HA -0.039 4.285 4.320 0.007 0.000 0.199 33 K C 1.263 177.868 176.600 0.008 0.000 1.044 33 K CA 0.814 57.104 56.287 0.005 0.000 0.941 33 K CB 0.232 32.734 32.500 0.003 0.000 0.759 33 K HN 0.327 nan 8.250 nan 0.000 0.472 34 N N 0.599 119.306 118.700 0.012 0.000 2.203 34 N HA 0.004 4.748 4.740 0.007 0.000 0.207 34 N C -0.729 174.795 175.510 0.024 0.000 1.130 34 N CA 0.208 53.268 53.050 0.017 0.000 0.861 34 N CB 0.558 39.054 38.487 0.016 0.000 1.005 34 N HN 0.091 nan 8.380 nan 0.000 0.507 35 D N 0.651 121.065 120.400 0.023 0.000 2.302 35 D HA 0.159 4.803 4.640 0.007 0.000 0.248 35 D C 0.058 176.384 176.300 0.043 0.000 1.094 35 D CA -0.011 54.007 54.000 0.030 0.000 0.897 35 D CB 2.215 43.029 40.800 0.024 0.000 1.200 35 D HN -0.246 nan 8.370 nan 0.000 0.429 36 V N 1.707 121.658 119.914 0.063 0.000 2.394 36 V HA 0.647 4.771 4.120 0.007 0.000 0.282 36 V C 0.308 176.464 176.094 0.105 0.000 1.031 36 V CA -0.520 61.844 62.300 0.107 0.000 0.881 36 V CB 1.220 33.124 31.823 0.136 0.000 0.982 36 V HN 0.684 nan 8.190 nan 0.000 0.451 37 A N 4.404 127.299 122.820 0.124 0.000 2.384 37 A HA 0.917 5.242 4.320 0.007 0.000 0.312 37 A C -1.079 176.600 177.584 0.158 0.000 1.113 37 A CA -0.701 51.396 52.037 0.100 0.000 0.779 37 A CB 2.199 21.232 19.000 0.054 0.000 1.307 37 A HN 0.900 nan 8.150 nan 0.000 0.436 38 V N 1.052 121.031 119.914 0.109 0.000 2.638 38 V HA 0.600 4.724 4.120 0.007 0.000 0.306 38 V C -1.789 174.344 176.094 0.064 0.000 1.052 38 V CA -0.485 61.888 62.300 0.122 0.000 0.885 38 V CB 1.889 33.761 31.823 0.081 0.000 0.999 38 V HN 0.954 nan 8.190 nan 0.000 0.424 39 D N 5.299 125.736 120.400 0.061 0.000 2.472 39 D HA 0.365 5.010 4.640 0.007 0.000 0.234 39 D C -0.553 175.762 176.300 0.026 0.000 1.088 39 D CA -0.087 53.930 54.000 0.029 0.000 0.882 39 D CB 1.515 42.326 40.800 0.019 0.000 1.037 39 D HN 0.350 nan 8.370 nan 0.000 0.520 40 V N 3.206 123.129 119.914 0.015 0.000 2.455 40 V HA 0.540 4.664 4.120 0.007 0.000 0.273 40 V C 1.297 177.393 176.094 0.002 0.000 1.045 40 V CA 0.124 62.431 62.300 0.011 0.000 0.976 40 V CB 0.818 32.643 31.823 0.004 0.000 0.993 40 V HN 0.856 nan 8.190 nan 0.000 0.475 41 G N 3.726 112.528 108.800 0.004 0.000 2.470 41 G HA2 -0.221 3.743 3.960 0.007 0.000 0.286 41 G HA3 -0.221 3.743 3.960 0.007 0.000 0.286 41 G C 0.587 175.480 174.900 -0.011 0.000 1.115 41 G CA 0.015 45.113 45.100 -0.004 0.000 1.122 41 G HN 1.439 nan 8.290 nan 0.000 0.522 42 C N 0.104 119.400 119.300 -0.006 0.000 2.466 42 C HA 0.485 4.949 4.460 0.007 0.000 0.283 42 C C 2.704 177.674 174.990 -0.034 0.000 1.472 42 C CA 0.410 59.419 59.018 -0.015 0.000 1.765 42 C CB -1.386 26.355 27.740 0.000 0.000 1.724 42 C HN 2.450 nan 8.230 nan 0.000 0.560 43 G N 1.716 110.497 108.800 -0.031 0.000 2.661 43 G HA2 -0.382 3.582 3.960 0.007 0.000 0.327 43 G HA3 -0.382 3.582 3.960 0.007 0.000 0.327 43 G C 0.893 175.765 174.900 -0.047 0.000 1.320 43 G CA 1.528 46.602 45.100 -0.043 0.000 0.997 43 G HN 0.569 nan 8.290 nan 0.000 0.543 44 T N 1.374 115.876 114.554 -0.087 0.000 3.007 44 T HA 0.309 4.664 4.350 0.007 0.000 0.270 44 T C 2.104 176.767 174.700 -0.061 0.000 1.107 44 T CA 2.216 64.268 62.100 -0.081 0.000 1.118 44 T CB -0.382 68.392 68.868 -0.155 0.000 0.889 44 T HN 2.393 nan 8.240 nan 0.000 0.506 45 G N 0.115 108.858 108.800 -0.094 0.000 2.184 45 G HA2 -0.164 3.800 3.960 0.007 0.000 0.206 45 G HA3 -0.164 3.800 3.960 0.007 0.000 0.206 45 G C 1.062 175.927 174.900 -0.058 0.000 0.995 45 G CA 0.122 45.210 45.100 -0.020 0.000 0.651 45 G HN 0.609 nan 8.290 nan 0.000 0.511 46 G N 0.635 109.242 108.800 -0.322 0.000 2.631 46 G HA2 -0.178 3.786 3.960 0.007 0.000 0.219 46 G HA3 -0.178 3.786 3.960 0.007 0.000 0.219 46 G C 1.829 176.686 174.900 -0.071 0.000 1.214 46 G CA 2.636 47.515 45.100 -0.369 0.000 0.785 46 G HN 1.089 nan 8.290 nan 0.000 0.596 47 V N 0.805 120.674 119.914 -0.074 0.000 2.427 47 V HA -0.169 3.955 4.120 0.007 0.000 0.248 47 V C 3.162 179.254 176.094 -0.002 0.000 1.051 47 V CA 2.340 64.622 62.300 -0.030 0.000 1.048 47 V CB -0.986 30.816 31.823 -0.036 0.000 0.666 47 V HN 0.437 nan 8.190 nan 0.000 0.456 48 T N 0.501 115.057 114.554 0.003 0.000 2.720 48 T HA -0.141 4.213 4.350 0.007 0.000 0.268 48 T C 1.944 176.664 174.700 0.032 0.000 1.037 48 T CA 1.272 63.382 62.100 0.017 0.000 1.144 48 T CB -0.253 68.628 68.868 0.021 0.000 0.864 48 T HN 0.142 nan 8.240 nan 0.000 0.444 49 L N 1.223 122.486 121.223 0.066 0.000 1.970 49 L HA -0.106 4.238 4.340 0.007 0.000 0.212 49 L C 2.754 179.644 176.870 0.033 0.000 1.071 49 L CA 1.883 56.767 54.840 0.072 0.000 0.751 49 L CB -1.096 41.048 42.059 0.141 0.000 0.889 49 L HN 0.270 nan 8.230 nan 0.000 0.432 50 E N -0.014 120.208 120.200 0.035 0.000 2.085 50 E HA -0.215 4.140 4.350 0.007 0.000 0.194 50 E C 2.357 178.959 176.600 0.003 0.000 0.994 50 E CA 1.018 57.426 56.400 0.013 0.000 0.801 50 E CB -0.400 29.308 29.700 0.012 0.000 0.743 50 E HN 0.463 nan 8.360 nan 0.000 0.453 51 L N 0.322 121.547 121.223 0.004 0.000 2.056 51 L HA -0.119 4.226 4.340 0.007 0.000 0.207 51 L C 2.523 179.392 176.870 -0.002 0.000 1.078 51 L CA 0.920 55.760 54.840 0.000 0.000 0.749 51 L CB -0.536 41.525 42.059 0.003 0.000 0.901 51 L HN 0.065 nan 8.230 nan 0.000 0.433 52 A N 0.483 123.302 122.820 -0.000 0.000 1.903 52 A HA -0.223 4.101 4.320 0.007 0.000 0.219 52 A C 2.233 179.814 177.584 -0.006 0.000 1.191 52 A CA 2.031 54.065 52.037 -0.006 0.000 0.638 52 A CB -1.352 17.649 19.000 0.003 0.000 0.823 52 A HN 0.463 nan 8.150 nan 0.000 0.451 53 G N -1.769 107.029 108.800 -0.003 0.000 2.776 53 G HA2 0.078 4.042 3.960 0.007 0.000 0.209 53 G HA3 0.078 4.042 3.960 0.007 0.000 0.209 53 G C 1.364 176.261 174.900 -0.005 0.000 1.145 53 G CA 0.610 45.708 45.100 -0.004 0.000 0.791 53 G HN 0.611 nan 8.290 nan 0.000 0.530 54 R N -1.043 119.454 120.500 -0.005 0.000 2.556 54 R HA 0.233 4.577 4.340 0.007 0.000 0.276 54 R C 0.175 176.474 176.300 -0.002 0.000 0.931 54 R CA 0.132 56.230 56.100 -0.004 0.000 1.061 54 R CB 0.967 31.263 30.300 -0.006 0.000 1.432 54 R HN 0.295 nan 8.270 nan 0.000 0.547 55 V N -1.885 118.028 119.914 -0.002 0.000 3.103 55 V HA 0.447 4.571 4.120 0.007 0.000 0.318 55 V C 1.017 177.110 176.094 -0.002 0.000 1.114 55 V CA -1.046 61.255 62.300 0.002 0.000 1.020 55 V CB 2.376 34.204 31.823 0.008 0.000 1.085 55 V HN -0.054 nan 8.190 nan 0.000 0.446 56 R N 0.239 120.742 120.500 0.005 0.000 2.064 56 R HA 0.112 4.456 4.340 0.007 0.000 0.228 56 R C 0.884 177.174 176.300 -0.017 0.000 1.144 56 R CA 1.338 57.439 56.100 0.001 0.000 0.932 56 R CB 0.057 30.367 30.300 0.016 0.000 0.833 56 R HN 0.782 nan 8.270 nan 0.000 0.429 57 R N -0.686 119.807 120.500 -0.011 0.000 2.750 57 R HA 0.430 4.775 4.340 0.007 0.000 0.281 57 R C -1.882 174.368 176.300 -0.084 0.000 0.972 57 R CA -0.683 55.368 56.100 -0.082 0.000 0.912 57 R CB 2.327 32.578 30.300 -0.082 0.000 1.187 57 R HN 0.029 nan 8.270 nan 0.000 0.464 58 V N 4.588 124.380 119.914 -0.203 0.000 2.525 58 V HA 0.424 4.548 4.120 0.007 0.000 0.299 58 V C -1.257 174.685 176.094 -0.254 0.000 1.034 58 V CA -0.776 61.454 62.300 -0.118 0.000 0.863 58 V CB 1.533 33.321 31.823 -0.058 0.000 0.999 58 V HN 0.647 nan 8.190 nan 0.000 0.423 59 Y N 2.941 123.245 120.300 0.006 0.000 2.385 59 Y HA 0.685 5.239 4.550 0.006 0.000 0.341 59 Y C 0.617 176.519 175.900 0.004 0.000 0.965 59 Y CA -0.431 57.672 58.100 0.006 0.000 1.180 59 Y CB 1.614 40.077 38.460 0.005 0.000 1.139 59 Y HN 0.721 nan 8.280 nan 0.000 0.502 60 A N 5.793 128.667 122.820 0.089 0.000 2.260 60 A HA 0.757 5.081 4.320 0.007 0.000 0.314 60 A C -0.554 177.070 177.584 0.065 0.000 1.257 60 A CA -0.486 51.587 52.037 0.060 0.000 0.871 60 A CB 0.035 19.052 19.000 0.028 0.000 1.166 60 A HN 0.791 nan 8.150 nan 0.000 0.522 61 I N 1.744 122.348 120.570 0.056 0.000 2.603 61 I HA 0.554 4.728 4.170 0.007 0.000 0.300 61 I C -0.800 175.333 176.117 0.026 0.000 1.017 61 I CA -0.523 60.804 61.300 0.044 0.000 1.098 61 I CB 2.314 40.339 38.000 0.042 0.000 1.279 61 I HN 0.580 nan 8.210 nan 0.000 0.437 62 D N 2.887 123.299 120.400 0.021 0.000 2.746 62 D HA 0.207 4.851 4.640 0.007 0.000 0.211 62 D C 0.247 176.554 176.300 0.012 0.000 1.242 62 D CA -0.545 53.463 54.000 0.013 0.000 0.790 62 D CB 1.813 42.618 40.800 0.009 0.000 1.744 62 D HN 0.432 nan 8.370 nan 0.000 0.520 63 R N 1.036 121.541 120.500 0.009 0.000 2.080 63 R HA -0.107 4.237 4.340 0.007 0.000 0.236 63 R C 0.905 177.210 176.300 0.008 0.000 1.137 63 R CA 0.714 56.819 56.100 0.008 0.000 0.943 63 R CB -0.283 30.020 30.300 0.006 0.000 0.846 63 R HN 0.271 nan 8.270 nan 0.000 0.431 64 N N 1.430 120.134 118.700 0.007 0.000 2.438 64 N HA -0.012 4.732 4.740 0.007 0.000 0.267 64 N C -2.036 173.479 175.510 0.008 0.000 1.222 64 N CA -1.462 51.591 53.050 0.006 0.000 0.930 64 N CB 1.238 39.728 38.487 0.004 0.000 1.083 64 N HN -0.160 nan 8.380 nan 0.000 0.476 65 P HA -0.111 nan 4.420 nan 0.000 0.217 65 P C 0.725 178.032 177.300 0.011 0.000 1.150 65 P CA 1.118 64.224 63.100 0.011 0.000 0.832 65 P CB 0.312 32.018 31.700 0.010 0.000 0.787 66 E N -0.227 119.979 120.200 0.010 0.000 2.153 66 E HA -0.150 4.204 4.350 0.007 0.000 0.194 66 E C 2.012 178.620 176.600 0.013 0.000 0.988 66 E CA 1.438 57.845 56.400 0.011 0.000 0.811 66 E CB -0.955 28.751 29.700 0.010 0.000 0.746 66 E HN 0.222 nan 8.360 nan 0.000 0.466 67 A N 1.222 124.048 122.820 0.010 0.000 1.898 67 A HA -0.121 4.203 4.320 0.007 0.000 0.216 67 A C 2.224 179.817 177.584 0.015 0.000 1.181 67 A CA 0.928 52.970 52.037 0.009 0.000 0.620 67 A CB -0.440 18.561 19.000 0.002 0.000 0.819 67 A HN 0.115 nan 8.150 nan 0.000 0.442 68 I N -0.295 120.284 120.570 0.016 0.000 2.361 68 I HA -0.157 4.017 4.170 0.007 0.000 0.251 68 I C 2.744 178.874 176.117 0.022 0.000 1.133 68 I CA 1.638 62.950 61.300 0.019 0.000 1.413 68 I CB -0.355 37.656 38.000 0.018 0.000 1.073 68 I HN 0.345 nan 8.210 nan 0.000 0.424 69 S N -0.710 115.002 115.700 0.020 0.000 2.355 69 S HA -0.176 4.299 4.470 0.007 0.000 0.222 69 S C 2.142 176.760 174.600 0.030 0.000 1.031 69 S CA 2.151 60.364 58.200 0.022 0.000 0.993 69 S CB -0.371 62.840 63.200 0.018 0.000 0.859 69 S HN 0.494 nan 8.310 nan 0.000 0.453 70 T N 1.206 115.780 114.554 0.033 0.000 2.777 70 T HA -0.057 4.298 4.350 0.007 0.000 0.266 70 T C 1.920 176.661 174.700 0.069 0.000 1.040 70 T CA 1.826 63.955 62.100 0.049 0.000 1.141 70 T CB -0.871 68.023 68.868 0.043 0.000 0.868 70 T HN 0.469 nan 8.240 nan 0.000 0.444 71 T N 1.410 115.998 114.554 0.056 0.000 2.788 71 T HA -0.040 4.315 4.350 0.007 0.000 0.268 71 T C 1.084 175.827 174.700 0.072 0.000 1.044 71 T CA 0.910 63.052 62.100 0.070 0.000 1.139 71 T CB -0.197 68.697 68.868 0.043 0.000 0.867 71 T HN 0.475 nan 8.240 nan 0.000 0.454 75 L N 2.179 123.485 121.223 0.139 0.000 2.017 75 L HA -0.105 4.239 4.340 0.007 0.000 0.208 75 L C 2.318 179.230 176.870 0.071 0.000 1.073 75 L CA 1.665 56.571 54.840 0.110 0.000 0.745 75 L CB -0.290 41.807 42.059 0.064 0.000 0.894 75 L HN 0.168 nan 8.230 nan 0.000 0.432 76 Q N -0.664 119.154 119.800 0.030 0.000 2.084 76 Q HA -0.181 4.164 4.340 0.007 0.000 0.202 76 Q C 2.335 178.298 176.000 -0.062 0.000 0.978 76 Q CA 1.124 56.921 55.803 -0.009 0.000 0.844 76 Q CB -0.110 28.620 28.738 -0.012 0.000 0.898 76 Q HN 0.307 nan 8.270 nan 0.000 0.426 77 R N 0.282 120.707 120.500 -0.124 0.000 2.139 77 R HA -0.109 4.235 4.340 0.007 0.000 0.243 77 R C 1.171 177.188 176.300 -0.472 0.000 1.145 77 R CA 1.297 57.204 56.100 -0.322 0.000 0.976 77 R CB -0.552 29.447 30.300 -0.502 0.000 0.866 77 R HN 0.510 nan 8.270 nan 0.000 0.449 78 H N -0.901 118.134 119.070 -0.058 0.000 2.487 78 H HA 0.213 4.774 4.556 0.008 0.000 0.290 78 H C 0.722 176.026 175.328 -0.039 0.000 1.081 78 H CA 0.344 56.354 56.048 -0.063 0.000 1.116 78 H CB 0.326 30.035 29.762 -0.088 0.000 1.560 78 H HN 0.320 nan 8.280 nan 0.000 0.548 79 G N 1.711 110.520 108.800 0.016 0.000 2.361 79 G HA2 -0.296 3.669 3.960 0.007 0.000 0.294 79 G HA3 -0.296 3.669 3.960 0.007 0.000 0.294 79 G C 0.166 175.079 174.900 0.023 0.000 1.004 79 G CA 0.613 45.719 45.100 0.010 0.000 0.870 79 G HN 0.311 nan 8.290 nan 0.000 0.510 80 L N -2.355 118.891 121.223 0.039 0.000 2.391 80 L HA 0.837 5.182 4.340 0.007 0.000 0.266 80 L C 1.794 178.675 176.870 0.017 0.000 1.035 80 L CA -0.184 54.672 54.840 0.028 0.000 0.877 80 L CB 1.410 43.492 42.059 0.040 0.000 1.504 80 L HN 0.759 nan 8.230 nan 0.000 0.503 81 G N -0.773 108.029 108.800 0.004 0.000 2.238 81 G HA2 -0.250 3.714 3.960 0.007 0.000 0.217 81 G HA3 -0.250 3.714 3.960 0.007 0.000 0.217 81 G C 0.477 175.364 174.900 -0.022 0.000 0.996 81 G CA 0.390 45.486 45.100 -0.006 0.000 0.632 81 G HN 0.677 nan 8.290 nan 0.000 0.503 82 D N 1.176 121.564 120.400 -0.019 0.000 2.149 82 D HA -0.043 4.602 4.640 0.007 0.000 0.198 82 D C 1.980 178.255 176.300 -0.042 0.000 0.990 82 D CA 1.540 55.525 54.000 -0.024 0.000 0.839 82 D CB -0.022 40.768 40.800 -0.017 0.000 0.948 82 D HN 0.606 nan 8.370 nan 0.000 0.460 83 N N 0.293 118.963 118.700 -0.049 0.000 2.320 83 N HA 0.009 4.753 4.740 0.007 0.000 0.237 83 N C -0.997 174.439 175.510 -0.123 0.000 1.129 83 N CA -0.015 52.988 53.050 -0.078 0.000 0.854 83 N CB 0.434 38.886 38.487 -0.058 0.000 1.083 83 N HN -0.055 nan 8.380 nan 0.000 0.504 84 V N 0.805 120.652 119.914 -0.110 0.000 2.407 84 V HA 0.302 4.426 4.120 0.007 0.000 0.291 84 V C -0.188 175.823 176.094 -0.138 0.000 1.018 84 V CA -0.608 61.613 62.300 -0.131 0.000 0.842 84 V CB 1.443 33.228 31.823 -0.062 0.000 0.996 84 V HN 0.111 nan 8.190 nan 0.000 0.426 85 T N 7.084 121.499 114.554 -0.231 0.000 2.747 85 T HA 0.508 4.863 4.350 0.007 0.000 0.301 85 T C 0.265 174.938 174.700 -0.044 0.000 0.952 85 T CA -0.074 61.934 62.100 -0.153 0.000 0.983 85 T CB 0.117 68.830 68.868 -0.258 0.000 0.930 85 T HN 0.317 nan 8.240 nan 0.000 0.494 89 G N 1.971 110.780 108.800 0.016 0.000 2.566 89 G HA2 -0.147 3.818 3.960 0.007 0.000 0.599 89 G HA3 -0.147 3.818 3.960 0.007 0.000 0.599 89 G C -0.781 174.126 174.900 0.012 0.000 1.292 89 G CA -0.280 44.828 45.100 0.013 0.000 0.922 89 G HN 0.613 nan 8.290 nan 0.000 0.514 90 D N 0.647 121.052 120.400 0.009 0.000 2.520 90 D HA 0.452 5.097 4.640 0.007 0.000 0.243 90 D C 1.635 177.939 176.300 0.007 0.000 1.160 90 D CA 1.514 55.518 54.000 0.007 0.000 0.877 90 D CB 0.858 41.661 40.800 0.006 0.000 1.150 90 D HN 1.171 nan 8.370 nan 0.000 0.494 91 A N 5.584 128.408 122.820 0.007 0.000 1.892 91 A HA -0.144 4.180 4.320 0.007 0.000 0.218 91 A C -0.436 177.149 177.584 0.001 0.000 1.188 91 A CA 1.270 53.310 52.037 0.006 0.000 0.631 91 A CB -1.326 17.677 19.000 0.005 0.000 0.822 91 A HN 0.611 nan 8.150 nan 0.000 0.447 92 P HA -0.105 nan 4.420 nan 0.000 0.216 92 P C 1.205 178.501 177.300 -0.005 0.000 1.153 92 P CA 1.358 64.457 63.100 -0.003 0.000 0.844 92 P CB -0.049 31.650 31.700 -0.001 0.000 0.787 93 E N -0.242 119.956 120.200 -0.002 0.000 2.051 93 E HA -0.157 4.198 4.350 0.007 0.000 0.192 93 E C 2.121 178.718 176.600 -0.006 0.000 0.991 93 E CA 1.286 57.684 56.400 -0.003 0.000 0.799 93 E CB -0.643 29.058 29.700 0.001 0.000 0.748 93 E HN 0.124 nan 8.360 nan 0.000 0.449 94 A N 1.396 124.215 122.820 -0.001 0.000 1.883 94 A HA -0.175 4.150 4.320 0.007 0.000 0.217 94 A C 2.222 179.793 177.584 -0.022 0.000 1.186 94 A CA 1.120 53.156 52.037 -0.000 0.000 0.624 94 A CB -0.766 18.243 19.000 0.014 0.000 0.822 94 A HN 0.152 nan 8.150 nan 0.000 0.444 95 L N -0.678 120.530 121.223 -0.025 0.000 2.187 95 L HA -0.270 4.075 4.340 0.007 0.000 0.213 95 L C 2.473 179.306 176.870 -0.062 0.000 1.100 95 L CA 1.152 55.964 54.840 -0.047 0.000 0.765 95 L CB -0.470 41.571 42.059 -0.029 0.000 0.904 95 L HN 0.530 nan 8.230 nan 0.000 0.437 96 C N -0.525 118.749 119.300 -0.043 0.000 2.446 96 C HA -0.092 4.372 4.460 0.007 0.000 0.279 96 C C 2.319 177.277 174.990 -0.054 0.000 1.366 96 C CA 0.345 59.338 59.018 -0.042 0.000 1.763 96 C CB -0.779 26.946 27.740 -0.025 0.000 1.929 96 C HN 0.410 nan 8.230 nan 0.000 0.509 97 K N 0.348 120.714 120.400 -0.057 0.000 2.487 97 K HA 0.231 4.555 4.320 0.007 0.000 0.192 97 K C 0.243 176.773 176.600 -0.116 0.000 1.027 97 K CA 0.433 56.686 56.287 -0.056 0.000 1.054 97 K CB 0.120 32.606 32.500 -0.024 0.000 0.824 97 K HN 0.520 nan 8.250 nan 0.000 0.510 98 I N 1.464 121.918 120.570 -0.195 0.000 2.577 98 I HA 0.220 4.394 4.170 0.007 0.000 0.305 98 I C -2.190 173.747 176.117 -0.301 0.000 0.986 98 I CA -2.782 58.273 61.300 -0.407 0.000 1.189 98 I CB 1.512 39.218 38.000 -0.490 0.000 1.355 98 I HN -0.200 nan 8.210 nan 0.000 0.476 99 P HA 0.125 nan 4.420 nan 0.000 0.286 99 P C -1.231 175.993 177.300 -0.126 0.000 1.293 99 P CA -0.445 62.563 63.100 -0.152 0.000 0.770 99 P CB 0.415 32.069 31.700 -0.077 0.000 1.206 100 D N -0.565 119.802 120.400 -0.055 0.000 2.382 100 D HA 0.228 4.872 4.640 0.007 0.000 0.240 100 D C 0.117 176.408 176.300 -0.015 0.000 1.146 100 D CA 0.371 54.353 54.000 -0.031 0.000 0.897 100 D CB -0.002 40.793 40.800 -0.007 0.000 1.197 100 D HN 0.156 nan 8.370 nan 0.000 0.432 101 I N -1.538 119.031 120.570 -0.002 0.000 2.693 101 I HA 0.392 4.566 4.170 0.007 0.000 0.303 101 I C 0.551 176.687 176.117 0.032 0.000 1.025 101 I CA -0.756 60.556 61.300 0.021 0.000 1.086 101 I CB 1.925 39.935 38.000 0.016 0.000 1.268 101 I HN 0.091 nan 8.210 nan 0.000 0.440 102 D N 2.687 123.110 120.400 0.039 0.000 2.394 102 D HA 0.329 4.974 4.640 0.007 0.000 0.226 102 D C 0.287 176.604 176.300 0.029 0.000 0.990 102 D CA 1.216 55.238 54.000 0.036 0.000 0.902 102 D CB 1.068 41.889 40.800 0.035 0.000 1.038 102 D HN 0.370 nan 8.370 nan 0.000 0.499 103 I N 0.775 121.361 120.570 0.028 0.000 2.498 103 I HA 0.444 4.618 4.170 0.007 0.000 0.290 103 I C -0.894 175.231 176.117 0.013 0.000 1.032 103 I CA -0.806 60.503 61.300 0.014 0.000 1.073 103 I CB 2.413 40.422 38.000 0.014 0.000 1.251 103 I HN -0.206 nan 8.210 nan 0.000 0.426 104 A N 5.913 128.729 122.820 -0.007 0.000 2.335 104 A HA 0.780 5.105 4.320 0.007 0.000 0.304 104 A C -1.135 176.437 177.584 -0.019 0.000 1.118 104 A CA -0.499 51.532 52.037 -0.009 0.000 0.757 104 A CB 1.492 20.478 19.000 -0.023 0.000 1.188 104 A HN 0.410 nan 8.150 nan 0.000 0.460 105 V N 3.691 123.599 119.914 -0.009 0.000 2.350 105 V HA 0.338 4.463 4.120 0.007 0.000 0.285 105 V C -0.441 175.645 176.094 -0.013 0.000 1.014 105 V CA -0.430 61.861 62.300 -0.015 0.000 0.831 105 V CB 1.436 33.250 31.823 -0.014 0.000 1.000 105 V HN 0.641 nan 8.190 nan 0.000 0.433 106 V N 4.932 124.834 119.914 -0.019 0.000 2.311 106 V HA 0.508 4.633 4.120 0.007 0.000 0.275 106 V C 1.045 177.129 176.094 -0.016 0.000 1.022 106 V CA 0.397 62.687 62.300 -0.017 0.000 0.830 106 V CB 0.823 32.633 31.823 -0.022 0.000 1.012 106 V HN 0.871 nan 8.190 nan 0.000 0.452 107 G N 3.610 112.401 108.800 -0.015 0.000 2.641 107 G HA2 0.149 4.113 3.960 0.007 0.000 0.211 107 G HA3 0.149 4.113 3.960 0.007 0.000 0.211 107 G C 1.050 175.942 174.900 -0.013 0.000 1.190 107 G CA 0.385 45.475 45.100 -0.017 0.000 0.842 107 G HN 0.876 nan 8.290 nan 0.000 0.585 108 G N 1.435 110.229 108.800 -0.011 0.000 2.401 108 G HA2 0.267 4.231 3.960 0.007 0.000 0.288 108 G HA3 0.267 4.231 3.960 0.007 0.000 0.288 108 G C 1.377 176.274 174.900 -0.004 0.000 0.917 108 G CA 0.792 45.888 45.100 -0.007 0.000 1.610 108 G HN 0.594 nan 8.290 nan 0.000 0.439 109 S N 2.778 118.476 115.700 -0.002 0.000 2.372 109 S HA -0.120 4.354 4.470 0.007 0.000 0.227 109 S C 2.372 176.974 174.600 0.003 0.000 1.044 109 S CA 1.078 59.279 58.200 0.002 0.000 1.050 109 S CB -0.849 62.355 63.200 0.005 0.000 0.901 109 S HN 2.002 nan 8.310 nan 0.000 0.447 110 G N 1.564 110.366 108.800 0.003 0.000 2.402 110 G HA2 0.009 3.973 3.960 0.007 0.000 0.300 110 G HA3 0.009 3.973 3.960 0.007 0.000 0.300 110 G C 1.305 176.209 174.900 0.006 0.000 0.987 110 G CA 0.990 46.093 45.100 0.004 0.000 0.881 110 G HN 1.722 nan 8.290 nan 0.000 0.512 111 G N 0.377 109.182 108.800 0.008 0.000 4.861 111 G HA2 -0.427 3.538 3.960 0.007 0.000 0.226 111 G HA3 -0.427 3.538 3.960 0.007 0.000 0.226 111 G C 1.065 175.971 174.900 0.010 0.000 1.350 111 G CA 1.135 46.241 45.100 0.010 0.000 1.018 111 G HN 1.850 nan 8.290 nan 0.000 0.712 112 E N 2.360 122.565 120.200 0.008 0.000 2.413 112 E HA 0.157 4.512 4.350 0.007 0.000 0.204 112 E C 2.006 178.609 176.600 0.005 0.000 1.275 112 E CA 0.729 57.133 56.400 0.007 0.000 1.090 112 E CB -0.066 29.638 29.700 0.005 0.000 1.145 112 E HN 0.629 nan 8.360 nan 0.000 0.472 113 L N 1.072 122.298 121.223 0.005 0.000 1.989 113 L HA -0.287 4.057 4.340 0.007 0.000 0.211 113 L C 2.601 179.470 176.870 -0.001 0.000 1.071 113 L CA 2.248 57.088 54.840 0.000 0.000 0.749 113 L CB -0.684 41.375 42.059 0.000 0.000 0.890 113 L HN 0.296 nan 8.230 nan 0.000 0.431 114 Q N -0.508 119.293 119.800 0.002 0.000 2.135 114 Q HA -0.307 4.037 4.340 0.007 0.000 0.204 114 Q C 2.188 178.192 176.000 0.007 0.000 0.981 114 Q CA 2.290 58.095 55.803 0.003 0.000 0.856 114 Q CB -0.218 28.523 28.738 0.005 0.000 0.902 114 Q HN 0.786 nan 8.270 nan 0.000 0.425 115 E N 0.030 120.234 120.200 0.006 0.000 2.072 115 E HA -0.157 4.198 4.350 0.007 0.000 0.191 115 E C 2.107 178.711 176.600 0.006 0.000 0.985 115 E CA 0.958 57.362 56.400 0.007 0.000 0.801 115 E CB -0.123 29.580 29.700 0.005 0.000 0.750 115 E HN 0.472 nan 8.360 nan 0.000 0.452 116 I N 1.060 121.632 120.570 0.003 0.000 2.226 116 I HA -0.305 3.870 4.170 0.007 0.000 0.245 116 I C 2.411 178.530 176.117 0.004 0.000 1.100 116 I CA 0.937 62.238 61.300 0.001 0.000 1.374 116 I CB -0.212 37.787 38.000 -0.003 0.000 1.057 116 I HN 0.237 nan 8.210 nan 0.000 0.413 117 L N -0.004 121.221 121.223 0.004 0.000 2.046 117 L HA -0.204 4.140 4.340 0.007 0.000 0.208 117 L C 2.788 179.684 176.870 0.044 0.000 1.077 117 L CA 1.347 56.194 54.840 0.013 0.000 0.747 117 L CB -0.636 41.426 42.059 0.005 0.000 0.896 117 L HN 0.206 nan 8.230 nan 0.000 0.432 118 R N 0.123 120.644 120.500 0.036 0.000 2.073 118 R HA -0.133 4.211 4.340 0.007 0.000 0.234 118 R C 2.299 178.620 176.300 0.036 0.000 1.134 118 R CA 1.397 57.521 56.100 0.041 0.000 0.952 118 R CB -0.355 29.959 30.300 0.023 0.000 0.850 118 R HN 0.335 nan 8.270 nan 0.000 0.433 119 I N 0.807 121.390 120.570 0.021 0.000 2.127 119 I HA -0.328 3.846 4.170 0.007 0.000 0.241 119 I C 2.387 178.515 176.117 0.018 0.000 1.075 119 I CA 1.542 62.848 61.300 0.011 0.000 1.334 119 I CB -0.373 37.627 38.000 0.000 0.000 1.040 119 I HN 0.166 nan 8.210 nan 0.000 0.405 120 I N 0.697 121.280 120.570 0.022 0.000 2.208 120 I HA -0.357 3.817 4.170 0.007 0.000 0.245 120 I C 2.693 178.855 176.117 0.074 0.000 1.097 120 I CA 1.483 62.800 61.300 0.028 0.000 1.363 120 I CB -0.546 37.459 38.000 0.010 0.000 1.051 120 I HN 0.273 nan 8.210 nan 0.000 0.413 121 K N 0.999 121.475 120.400 0.127 0.000 2.074 121 K HA -0.254 4.071 4.320 0.007 0.000 0.209 121 K C 1.505 178.170 176.600 0.107 0.000 1.048 121 K CA 2.116 58.533 56.287 0.216 0.000 0.926 121 K CB -0.118 32.519 32.500 0.228 0.000 0.713 121 K HN 0.296 nan 8.250 nan 0.000 0.444 122 D N 0.574 121.008 120.400 0.057 0.000 2.219 122 D HA -0.091 4.553 4.640 0.007 0.000 0.205 122 D C 0.993 177.305 176.300 0.019 0.000 0.970 122 D CA 1.106 55.121 54.000 0.025 0.000 0.851 122 D CB 0.131 40.937 40.800 0.011 0.000 0.943 122 D HN 0.364 nan 8.370 nan 0.000 0.488 123 K N -0.003 120.410 120.400 0.022 0.000 2.372 123 K HA 0.137 4.462 4.320 0.007 0.000 0.200 123 K C 0.176 176.789 176.600 0.022 0.000 1.022 123 K CA -0.439 55.852 56.287 0.006 0.000 1.125 123 K CB 0.845 33.334 32.500 -0.018 0.000 0.855 123 K HN -0.023 nan 8.250 nan 0.000 0.524 124 L N 2.766 124.022 121.223 0.054 0.000 2.325 124 L HA 0.107 4.451 4.340 0.007 0.000 0.284 124 L C -0.156 176.751 176.870 0.062 0.000 1.089 124 L CA 0.086 54.970 54.840 0.073 0.000 0.836 124 L CB 0.215 42.361 42.059 0.146 0.000 1.184 124 L HN -0.055 nan 8.230 nan 0.000 0.444 125 K N 5.570 125.997 120.400 0.046 0.000 2.440 125 K HA 0.113 4.437 4.320 0.007 0.000 0.270 125 K C -2.165 174.464 176.600 0.048 0.000 0.980 125 K CA -1.246 55.064 56.287 0.037 0.000 0.953 125 K CB -0.099 32.420 32.500 0.032 0.000 0.925 125 K HN 0.440 nan 8.250 nan 0.000 0.497 126 P HA -0.066 nan 4.420 nan 0.000 0.267 126 P C 0.291 177.620 177.300 0.048 0.000 1.200 126 P CA 0.766 63.889 63.100 0.039 0.000 0.772 126 P CB 0.474 32.188 31.700 0.024 0.000 0.855 127 G N 1.484 110.321 108.800 0.060 0.000 2.168 127 G HA2 -0.183 3.781 3.960 0.007 0.000 0.257 127 G HA3 -0.183 3.781 3.960 0.007 0.000 0.257 127 G C 0.658 175.598 174.900 0.066 0.000 0.997 127 G CA -0.101 45.035 45.100 0.061 0.000 0.708 127 G HN 0.893 nan 8.290 nan 0.000 0.520 128 G N -0.796 108.053 108.800 0.082 0.000 2.569 128 G HA2 0.582 4.547 3.960 0.007 0.000 0.249 128 G HA3 0.582 4.547 3.960 0.007 0.000 0.249 128 G C 0.022 174.959 174.900 0.061 0.000 1.216 128 G CA -0.500 44.641 45.100 0.068 0.000 0.845 128 G HN 0.560 nan 8.290 nan 0.000 0.568 129 R N -0.411 120.102 120.500 0.021 0.000 2.599 129 R HA 0.536 4.880 4.340 0.007 0.000 0.295 129 R C -0.498 175.769 176.300 -0.055 0.000 0.963 129 R CA -0.498 55.597 56.100 -0.009 0.000 0.883 129 R CB 2.220 32.523 30.300 0.005 0.000 1.171 129 R HN 0.387 nan 8.270 nan 0.000 0.450 130 I N 4.043 124.538 120.570 -0.126 0.000 2.474 130 I HA 0.498 4.672 4.170 0.007 0.000 0.294 130 I C -0.527 175.542 176.117 -0.079 0.000 1.005 130 I CA -0.840 60.370 61.300 -0.150 0.000 1.113 130 I CB 1.782 39.593 38.000 -0.315 0.000 1.289 130 I HN 0.450 nan 8.210 nan 0.000 0.436 131 I N 6.160 126.703 120.570 -0.044 0.000 2.500 131 I HA 0.337 4.511 4.170 0.007 0.000 0.286 131 I C -0.831 175.279 176.117 -0.013 0.000 1.063 131 I CA -0.709 60.593 61.300 0.004 0.000 1.062 131 I CB 2.190 40.188 38.000 -0.003 0.000 1.223 131 I HN 0.138 nan 8.210 nan 0.000 0.435 132 V N 4.359 124.270 119.914 -0.005 0.000 2.398 132 V HA 0.384 4.508 4.120 0.007 0.000 0.286 132 V C 0.191 176.287 176.094 0.003 0.000 1.026 132 V CA -0.462 61.830 62.300 -0.014 0.000 0.868 132 V CB 1.703 33.510 31.823 -0.028 0.000 0.982 132 V HN 0.696 nan 8.190 nan 0.000 0.443 133 T N 4.780 119.331 114.554 -0.004 0.000 2.738 133 T HA 0.592 4.946 4.350 0.007 0.000 0.298 133 T C 0.191 174.890 174.700 -0.001 0.000 0.962 133 T CA -0.136 61.962 62.100 -0.002 0.000 0.972 133 T CB 0.996 69.856 68.868 -0.014 0.000 0.928 133 T HN 0.884 nan 8.240 nan 0.000 0.474 134 A N 4.039 126.863 122.820 0.007 0.000 2.271 134 A HA 0.623 4.947 4.320 0.007 0.000 0.317 134 A C 0.734 178.324 177.584 0.009 0.000 1.245 134 A CA -0.609 51.434 52.037 0.009 0.000 0.857 134 A CB 0.210 19.220 19.000 0.017 0.000 1.175 134 A HN 0.717 nan 8.150 nan 0.000 0.512 135 I N 1.938 122.512 120.570 0.006 0.000 2.927 135 I HA 0.108 4.282 4.170 0.007 0.000 0.268 135 I C 0.705 176.828 176.117 0.010 0.000 1.153 135 I CA 0.969 62.272 61.300 0.005 0.000 1.459 135 I CB -0.693 37.306 38.000 -0.002 0.000 1.149 135 I HN 0.524 nan 8.210 nan 0.000 0.443 136 L N 1.041 122.273 121.223 0.014 0.000 2.326 136 L HA 0.141 4.486 4.340 0.007 0.000 0.278 136 L C 1.423 178.310 176.870 0.029 0.000 1.092 136 L CA -0.391 54.460 54.840 0.019 0.000 0.810 136 L CB 1.441 43.511 42.059 0.019 0.000 1.153 136 L HN 0.047 nan 8.230 nan 0.000 0.439 137 L N 2.244 123.483 121.223 0.028 0.000 2.127 137 L HA -0.202 4.142 4.340 0.007 0.000 0.211 137 L C 2.041 178.950 176.870 0.065 0.000 1.089 137 L CA 1.944 56.806 54.840 0.037 0.000 0.757 137 L CB -0.325 41.745 42.059 0.019 0.000 0.899 137 L HN 0.641 nan 8.230 nan 0.000 0.434 138 E N -0.663 119.573 120.200 0.059 0.000 2.072 138 E HA -0.127 4.228 4.350 0.007 0.000 0.191 138 E C 2.099 178.771 176.600 0.120 0.000 0.985 138 E CA 1.733 58.190 56.400 0.094 0.000 0.801 138 E CB -0.645 29.093 29.700 0.063 0.000 0.750 138 E HN 0.503 nan 8.360 nan 0.000 0.452 139 T N 1.002 115.599 114.554 0.071 0.000 2.788 139 T HA -0.141 4.213 4.350 0.007 0.000 0.268 139 T C 1.597 176.327 174.700 0.051 0.000 1.044 139 T CA 1.364 63.494 62.100 0.050 0.000 1.139 139 T CB -0.158 68.727 68.868 0.027 0.000 0.867 139 T HN 0.101 nan 8.240 nan 0.000 0.454 140 K N 0.354 120.794 120.400 0.067 0.000 2.009 140 K HA -0.095 4.230 4.320 0.007 0.000 0.210 140 K C 1.961 178.611 176.600 0.084 0.000 1.049 140 K CA 1.538 57.864 56.287 0.064 0.000 0.929 140 K CB -0.379 32.165 32.500 0.073 0.000 0.714 140 K HN 0.258 nan 8.250 nan 0.000 0.440 141 F N 2.209 122.155 119.950 -0.007 0.000 2.060 141 F HA -0.202 4.327 4.527 0.003 0.000 0.295 141 F C 2.473 178.270 175.800 -0.005 0.000 1.120 141 F CA 1.853 59.849 58.000 -0.006 0.000 1.205 141 F CB -0.402 38.596 39.000 -0.004 0.000 0.986 141 F HN 0.003 nan 8.300 nan 0.000 0.470 142 E N 1.444 121.657 120.200 0.022 0.000 2.114 142 E HA -0.134 4.220 4.350 0.007 0.000 0.199 142 E C 1.097 177.613 176.600 -0.140 0.000 1.008 142 E CA 1.095 57.453 56.400 -0.071 0.000 0.810 142 E CB -0.743 28.984 29.700 0.046 0.000 0.739 142 E HN 0.443 nan 8.360 nan 0.000 0.456 146 C N 2.146 121.371 119.300 -0.125 0.000 2.393 146 C HA -0.116 4.349 4.460 0.007 0.000 0.276 146 C C 2.551 177.553 174.990 0.019 0.000 1.215 146 C CA 1.228 60.222 59.018 -0.041 0.000 1.743 146 C CB -1.227 26.497 27.740 -0.025 0.000 2.044 146 C HN 0.454 nan 8.230 nan 0.000 0.464 147 L N 0.203 121.431 121.223 0.008 0.000 2.081 147 L HA -0.222 4.122 4.340 0.007 0.000 0.212 147 L C 2.843 179.822 176.870 0.181 0.000 1.080 147 L CA 1.779 56.682 54.840 0.105 0.000 0.754 147 L CB -0.755 41.275 42.059 -0.049 0.000 0.893 147 L HN 0.412 nan 8.230 nan 0.000 0.433 148 R N 0.101 120.626 120.500 0.043 0.000 2.090 148 R HA -0.147 4.198 4.340 0.007 0.000 0.228 148 R C 1.736 178.042 176.300 0.010 0.000 1.110 148 R CA 1.570 57.684 56.100 0.023 0.000 0.973 148 R CB -0.010 30.269 30.300 -0.035 0.000 0.869 148 R HN 0.295 nan 8.270 nan 0.000 0.440 149 D N 0.446 120.846 120.400 0.000 0.000 2.219 149 D HA -0.097 4.547 4.640 0.007 0.000 0.205 149 D C 1.250 177.543 176.300 -0.012 0.000 0.970 149 D CA 0.895 54.888 54.000 -0.011 0.000 0.851 149 D CB 0.091 40.882 40.800 -0.015 0.000 0.943 149 D HN 0.286 nan 8.370 nan 0.000 0.488 150 L N -0.431 120.808 121.223 0.027 0.000 2.645 150 L HA 0.246 4.590 4.340 0.007 0.000 0.234 150 L C 1.243 177.977 176.870 -0.227 0.000 1.165 150 L CA 0.032 54.858 54.840 -0.023 0.000 0.944 150 L CB -0.282 41.871 42.059 0.157 0.000 1.149 150 L HN 0.069 nan 8.230 nan 0.000 0.446 151 G N -0.111 108.602 108.800 -0.146 0.000 2.160 151 G HA2 -0.314 3.651 3.960 0.007 0.000 0.251 151 G HA3 -0.314 3.651 3.960 0.007 0.000 0.251 151 G C 0.067 174.814 174.900 -0.255 0.000 1.008 151 G CA -0.128 44.850 45.100 -0.203 0.000 0.724 151 G HN 0.258 nan 8.290 nan 0.000 0.514 152 F N 0.464 120.392 119.950 -0.037 0.000 2.378 152 F HA 0.427 4.960 4.527 0.009 0.000 0.325 152 F C 0.764 176.535 175.800 -0.049 0.000 1.097 152 F CA -0.717 57.261 58.000 -0.037 0.000 1.079 152 F CB 0.942 39.919 39.000 -0.038 0.000 1.240 152 F HN -0.069 nan 8.300 nan 0.000 0.519 153 D N 2.006 122.518 120.400 0.187 0.000 2.347 153 D HA 0.265 4.910 4.640 0.007 0.000 0.235 153 D C -0.673 175.634 176.300 0.011 0.000 1.149 153 D CA 0.085 54.121 54.000 0.061 0.000 0.850 153 D CB 1.670 42.495 40.800 0.041 0.000 1.061 153 D HN 0.051 nan 8.370 nan 0.000 0.487 154 V N 3.771 123.659 119.914 -0.044 0.000 2.481 154 V HA 0.320 4.444 4.120 0.007 0.000 0.286 154 V C 0.471 176.420 176.094 -0.241 0.000 1.042 154 V CA -0.724 61.491 62.300 -0.143 0.000 0.928 154 V CB 1.587 33.344 31.823 -0.111 0.000 0.986 154 V HN 0.444 nan 8.190 nan 0.000 0.462 155 N N 3.154 121.571 118.700 -0.472 0.000 2.262 155 N HA 0.678 5.423 4.740 0.007 0.000 0.295 155 N C -1.241 173.918 175.510 -0.585 0.000 1.161 155 N CA -0.464 52.227 53.050 -0.599 0.000 0.767 155 N CB 3.245 41.093 38.487 -1.066 0.000 1.499 155 N HN 0.694 nan 8.380 nan 0.000 0.476 156 I N -0.072 120.333 120.570 -0.275 0.000 2.656 156 I HA 0.383 4.557 4.170 0.007 0.000 0.292 156 I C -1.266 174.890 176.117 0.065 0.000 1.144 156 I CA -0.248 61.006 61.300 -0.076 0.000 1.038 156 I CB 2.102 40.072 38.000 -0.049 0.000 1.244 156 I HN 0.331 nan 8.210 nan 0.000 0.420 157 T N 5.710 120.355 114.554 0.152 0.000 2.890 157 T HA 0.340 4.695 4.350 0.007 0.000 0.295 157 T C -0.877 173.871 174.700 0.080 0.000 0.993 157 T CA -0.502 61.678 62.100 0.133 0.000 0.979 157 T CB 1.382 70.357 68.868 0.178 0.000 0.967 157 T HN 0.462 nan 8.240 nan 0.000 0.441 158 E N 3.018 123.250 120.200 0.052 0.000 2.174 158 E HA 0.383 4.737 4.350 0.007 0.000 0.282 158 E C -0.773 175.844 176.600 0.028 0.000 0.992 158 E CA -0.442 55.980 56.400 0.036 0.000 0.803 158 E CB 1.505 31.222 29.700 0.029 0.000 1.090 158 E HN 0.515 nan 8.360 nan 0.000 0.396 159 L N 3.948 125.183 121.223 0.021 0.000 2.305 159 L HA 0.355 4.699 4.340 0.007 0.000 0.284 159 L C 0.014 176.889 176.870 0.009 0.000 1.013 159 L CA -0.459 54.389 54.840 0.013 0.000 0.819 159 L CB 1.082 43.145 42.059 0.007 0.000 1.227 159 L HN 0.248 nan 8.230 nan 0.000 0.417 160 N N 5.449 124.154 118.700 0.008 0.000 2.564 160 N HA 0.456 5.201 4.740 0.007 0.000 0.248 160 N C -0.869 174.644 175.510 0.005 0.000 0.986 160 N CA -0.345 52.709 53.050 0.007 0.000 0.921 160 N CB 1.954 40.445 38.487 0.008 0.000 1.136 160 N HN 0.386 nan 8.380 nan 0.000 0.509 161 I N 1.352 121.924 120.570 0.003 0.000 2.498 161 I HA 0.589 4.763 4.170 0.007 0.000 0.301 161 I C 0.207 176.326 176.117 0.004 0.000 0.984 161 I CA -0.693 60.609 61.300 0.003 0.000 1.204 161 I CB 1.752 39.753 38.000 0.002 0.000 1.362 161 I HN 0.313 nan 8.210 nan 0.000 0.471 162 A N 5.653 128.475 122.820 0.004 0.000 2.422 162 A HA 0.830 5.155 4.320 0.007 0.000 0.302 162 A C -0.727 176.860 177.584 0.005 0.000 1.041 162 A CA -0.749 51.290 52.037 0.004 0.000 0.708 162 A CB 1.284 20.286 19.000 0.004 0.000 1.257 162 A HN 0.719 nan 8.150 nan 0.000 0.414 163 R N 1.000 121.504 120.500 0.006 0.000 2.740 163 R HA 0.619 4.964 4.340 0.007 0.000 0.282 163 R C 0.229 176.533 176.300 0.006 0.000 0.969 163 R CA -0.666 55.438 56.100 0.007 0.000 0.918 163 R CB 2.277 32.582 30.300 0.009 0.000 1.175 163 R HN 0.835 nan 8.270 nan 0.000 0.464 164 G N 1.202 110.006 108.800 0.006 0.000 2.415 164 G HA2 0.264 4.229 3.960 0.007 0.000 0.269 164 G HA3 0.264 4.229 3.960 0.007 0.000 0.269 164 G C -0.655 174.249 174.900 0.006 0.000 1.209 164 G CA -0.442 44.661 45.100 0.006 0.000 0.835 164 G HN 0.416 nan 8.290 nan 0.000 0.534 165 R N 1.684 122.187 120.500 0.006 0.000 2.393 165 R HA 0.557 4.902 4.340 0.007 0.000 0.315 165 R C -0.083 176.221 176.300 0.005 0.000 0.952 165 R CA -0.682 55.422 56.100 0.006 0.000 0.842 165 R CB 1.218 31.522 30.300 0.007 0.000 1.163 165 R HN 0.575 nan 8.270 nan 0.000 0.450 166 A N 6.223 129.046 122.820 0.005 0.000 2.409 166 A HA 0.384 4.709 4.320 0.007 0.000 0.267 166 A C -0.371 177.215 177.584 0.004 0.000 1.127 166 A CA -0.265 51.775 52.037 0.004 0.000 0.795 166 A CB 0.239 19.242 19.000 0.004 0.000 1.061 166 A HN 0.714 nan 8.150 nan 0.000 0.502 167 L N 1.224 122.450 121.223 0.004 0.000 2.260 167 L HA 0.401 4.745 4.340 0.007 0.000 0.265 167 L C 0.468 177.340 176.870 0.003 0.000 1.015 167 L CA -1.072 53.770 54.840 0.004 0.000 0.826 167 L CB 0.959 43.020 42.059 0.003 0.000 1.373 167 L HN 0.633 nan 8.230 nan 0.000 0.450 168 D N 0.231 120.632 120.400 0.003 0.000 2.097 168 D HA -0.120 4.524 4.640 0.007 0.000 0.197 168 D C 1.935 178.236 176.300 0.002 0.000 0.984 168 D CA 1.369 55.371 54.000 0.002 0.000 0.826 168 D CB 0.021 40.822 40.800 0.002 0.000 0.973 168 D HN 0.475 nan 8.370 nan 0.000 0.460 169 R N 0.689 121.190 120.500 0.002 0.000 2.193 169 R HA 0.124 4.468 4.340 0.007 0.000 0.229 169 R C 1.130 177.431 176.300 0.002 0.000 1.110 169 R CA 1.101 57.202 56.100 0.002 0.000 0.988 169 R CB -0.155 30.146 30.300 0.002 0.000 0.871 169 R HN 0.170 nan 8.270 nan 0.000 0.458 170 G N -0.854 107.947 108.800 0.002 0.000 2.362 170 G HA2 0.007 3.971 3.960 0.007 0.000 0.288 170 G HA3 0.007 3.971 3.960 0.007 0.000 0.288 170 G C -0.983 173.918 174.900 0.003 0.000 1.305 170 G CA -0.496 44.606 45.100 0.003 0.000 0.910 170 G HN 0.040 nan 8.290 nan 0.000 0.518 175 S N 4.639 120.341 115.700 0.004 0.000 2.584 175 S HA 0.621 5.096 4.470 0.007 0.000 0.273 175 S C 0.035 174.637 174.600 0.003 0.000 1.311 175 S CA -0.732 57.470 58.200 0.004 0.000 1.034 175 S CB 0.899 64.101 63.200 0.003 0.000 0.939 175 S HN 0.551 nan 8.310 nan 0.000 0.513 176 R N 2.066 122.568 120.500 0.002 0.000 2.573 176 R HA 0.392 4.736 4.340 0.007 0.000 0.272 176 R C -0.119 176.181 176.300 0.000 0.000 1.009 176 R CA -0.824 55.276 56.100 0.000 0.000 1.059 176 R CB 0.206 30.505 30.300 -0.001 0.000 1.112 176 R HN 0.548 nan 8.270 nan 0.000 0.517 177 N N 1.774 120.473 118.700 -0.001 0.000 2.482 177 N HA 0.199 4.943 4.740 0.007 0.000 0.260 177 N C -2.258 173.252 175.510 0.001 0.000 1.236 177 N CA -1.311 51.739 53.050 -0.000 0.000 0.938 177 N CB -0.154 38.333 38.487 -0.001 0.000 1.128 177 N HN 0.161 nan 8.380 nan 0.000 0.448 178 P HA 0.065 nan 4.420 nan 0.000 0.266 178 P C -0.765 176.539 177.300 0.006 0.000 1.195 178 P CA 0.074 63.177 63.100 0.006 0.000 0.768 178 P CB 0.611 32.316 31.700 0.009 0.000 0.838 179 V N 2.169 122.087 119.914 0.007 0.000 2.686 179 V HA 0.664 4.788 4.120 0.007 0.000 0.306 179 V C -0.094 176.010 176.094 0.016 0.000 1.065 179 V CA -0.796 61.508 62.300 0.007 0.000 0.894 179 V CB 1.846 33.668 31.823 -0.001 0.000 1.004 179 V HN 0.653 nan 8.190 nan 0.000 0.424 180 A N 5.458 128.291 122.820 0.021 0.000 2.324 180 A HA 0.934 5.259 4.320 0.007 0.000 0.330 180 A C -0.913 176.696 177.584 0.042 0.000 1.165 180 A CA -0.577 51.480 52.037 0.034 0.000 0.813 180 A CB 1.009 20.029 19.000 0.033 0.000 1.197 180 A HN 0.805 nan 8.150 nan 0.000 0.484 181 L N 2.997 124.265 121.223 0.075 0.000 2.318 181 L HA 0.390 4.734 4.340 0.007 0.000 0.277 181 L C -1.263 175.720 176.870 0.188 0.000 1.008 181 L CA -0.460 54.445 54.840 0.108 0.000 0.846 181 L CB 1.202 43.321 42.059 0.099 0.000 1.220 181 L HN 0.553 nan 8.230 nan 0.000 0.423 182 I N 4.404 125.037 120.570 0.106 0.000 2.331 182 I HA 0.322 4.496 4.170 0.007 0.000 0.292 182 I C -0.350 175.815 176.117 0.080 0.000 0.998 182 I CA -0.184 61.131 61.300 0.025 0.000 1.267 182 I CB 0.719 38.694 38.000 -0.042 0.000 1.386 182 I HN 0.326 nan 8.210 nan 0.000 0.476 183 Y N 2.261 122.518 120.300 -0.071 0.000 2.534 183 Y HA 0.789 5.340 4.550 0.002 0.000 0.345 183 Y C -0.216 175.624 175.900 -0.099 0.000 1.031 183 Y CA -1.390 56.654 58.100 -0.093 0.000 1.022 183 Y CB 0.795 39.215 38.460 -0.066 0.000 1.292 183 Y HN 0.548 nan 8.280 nan 0.000 0.459 184 T N -0.187 114.329 114.554 -0.062 0.000 2.909 184 T HA 0.611 4.965 4.350 0.007 0.000 0.289 184 T C 0.655 175.389 174.700 0.056 0.000 1.005 184 T CA -0.218 61.819 62.100 -0.105 0.000 1.084 184 T CB 1.095 69.756 68.868 -0.344 0.000 0.975 184 T HN 1.203 nan 8.240 nan 0.000 0.509 185 G N 1.605 110.447 108.800 0.069 0.000 2.491 185 G HA2 0.416 4.381 3.960 0.007 0.000 0.238 185 G HA3 0.416 4.381 3.960 0.007 0.000 0.238 185 G C 0.187 175.159 174.900 0.121 0.000 1.277 185 G CA -0.702 44.462 45.100 0.106 0.000 0.851 185 G HN 0.838 nan 8.290 nan 0.000 0.573 186 V N 0.000 119.977 119.914 0.105 0.000 2.409 186 V HA 0.000 4.124 4.120 0.007 0.000 0.244 186 V CA 0.000 62.351 62.300 0.085 0.000 1.235 186 V CB 0.000 31.860 31.823 0.062 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556