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 2qox_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 Q N 1.453 121.238 119.800 -0.026 0.000 2.061 2 Q HA 0.147 4.487 4.340 -0.000 0.000 0.195 2 Q C 0.766 176.733 176.000 -0.055 0.000 0.967 2 Q CA 1.617 57.398 55.803 -0.036 0.000 0.829 2 Q CB -0.112 28.598 28.738 -0.047 0.000 0.900 2 Q HN 1.057 nan 8.270 nan 0.000 0.450 3 V N -1.119 118.749 119.914 -0.077 0.000 3.825 3 V HA -0.285 3.835 4.120 -0.000 0.000 0.544 3 V C -0.517 175.491 176.094 -0.143 0.000 0.684 3 V CA 0.055 62.292 62.300 -0.106 0.000 2.110 3 V CB -0.685 31.087 31.823 -0.085 0.000 2.500 3 V HN 0.130 nan 8.190 nan 0.000 0.521 4 I N 2.390 122.844 120.570 -0.192 0.000 2.460 4 I HA 0.574 4.744 4.170 -0.000 0.000 0.298 4 I C 0.547 176.581 176.117 -0.138 0.000 0.989 4 I CA -0.460 60.698 61.300 -0.236 0.000 1.173 4 I CB 1.546 39.247 38.000 -0.497 0.000 1.338 4 I HN 0.710 nan 8.210 nan 0.000 0.456 5 L N 7.008 128.177 121.223 -0.089 0.000 2.466 5 L HA 0.174 4.514 4.340 -0.000 0.000 0.248 5 L C 0.392 177.260 176.870 -0.004 0.000 1.240 5 L CA -0.425 54.389 54.840 -0.044 0.000 1.180 5 L CB -0.390 41.657 42.059 -0.021 0.000 1.413 5 L HN 0.527 nan 8.230 nan 0.000 0.406 6 L N 0.966 122.192 121.223 0.005 0.000 2.869 6 L HA 0.004 4.344 4.340 -0.000 0.000 0.259 6 L C 0.382 177.275 176.870 0.038 0.000 1.162 6 L CA 1.018 55.900 54.840 0.069 0.000 0.975 6 L CB -1.186 40.928 42.059 0.091 0.000 1.217 6 L HN 0.594 nan 8.230 nan 0.000 0.418 7 D N -2.745 117.666 120.400 0.019 0.000 5.084 7 D HA 0.065 4.705 4.640 -0.000 0.000 0.336 7 D C 0.741 177.051 176.300 0.016 0.000 1.840 7 D CA -0.348 53.660 54.000 0.013 0.000 0.994 7 D CB 0.285 41.082 40.800 -0.004 0.000 1.589 7 D HN -0.195 nan 8.370 nan 0.000 0.701 8 K N -0.422 119.987 120.400 0.015 0.000 2.309 8 K HA 0.364 4.684 4.320 -0.000 0.000 0.210 8 K C -0.345 176.275 176.600 0.035 0.000 1.114 8 K CA 0.811 57.114 56.287 0.026 0.000 0.912 8 K CB 0.519 33.037 32.500 0.030 0.000 1.198 8 K HN 0.212 nan 8.250 nan 0.000 0.471 9 V N 1.388 121.326 119.914 0.040 0.000 5.578 9 V HA -0.319 3.801 4.120 -0.000 0.000 0.275 9 V C 0.538 176.699 176.094 0.111 0.000 0.642 9 V CA 0.673 63.017 62.300 0.073 0.000 0.613 9 V CB -3.308 28.527 31.823 0.020 0.000 0.301 9 V HN 0.639 nan 8.190 nan 0.000 0.782 10 A N 1.140 124.019 122.820 0.097 0.000 5.391 10 A HA -0.356 3.964 4.320 -0.000 0.000 0.315 10 A C 0.907 178.540 177.584 0.081 0.000 1.874 10 A CA 1.941 54.033 52.037 0.092 0.000 0.714 10 A CB -1.462 17.608 19.000 0.116 0.000 1.335 10 A HN 1.502 nan 8.150 nan 0.000 0.382 11 N N 1.185 119.938 118.700 0.089 0.000 2.585 11 N HA 0.386 5.126 4.740 -0.000 0.000 0.213 11 N C -0.080 175.478 175.510 0.080 0.000 1.385 11 N CA 1.277 54.371 53.050 0.072 0.000 0.871 11 N CB -0.616 37.908 38.487 0.063 0.000 1.154 11 N HN 1.176 nan 8.380 nan 0.000 0.474 12 L N -4.477 116.793 121.223 0.078 0.000 2.722 12 L HA 0.644 4.984 4.340 -0.000 0.000 0.244 12 L C -0.603 176.290 176.870 0.040 0.000 1.023 12 L CA -0.964 53.913 54.840 0.063 0.000 0.988 12 L CB 0.623 42.735 42.059 0.088 0.000 1.245 12 L HN -0.057 nan 8.230 nan 0.000 0.508 13 G N -0.339 108.479 108.800 0.031 0.000 2.703 13 G HA2 0.637 4.597 3.960 -0.000 0.000 0.294 13 G HA3 0.637 4.597 3.960 -0.000 0.000 0.294 13 G C -0.489 174.425 174.900 0.024 0.000 1.451 13 G CA -0.237 44.876 45.100 0.022 0.000 0.869 13 G HN 0.285 nan 8.290 nan 0.000 0.516 14 S N 0.540 116.255 115.700 0.025 0.000 3.868 14 S HA 0.073 4.543 4.470 -0.000 0.000 0.115 14 S C -0.014 174.614 174.600 0.047 0.000 0.838 14 S CA -0.480 57.739 58.200 0.032 0.000 0.958 14 S CB -0.111 63.106 63.200 0.029 0.000 1.035 14 S HN 1.475 nan 8.310 nan 0.000 0.700 15 L N 2.019 123.272 121.223 0.050 0.000 3.889 15 L HA -0.150 4.190 4.340 -0.000 0.000 0.559 15 L C 0.613 177.563 176.870 0.133 0.000 1.138 15 L CA 2.125 57.013 54.840 0.080 0.000 0.801 15 L CB -1.738 40.359 42.059 0.064 0.000 1.241 15 L HN 0.990 nan 8.230 nan 0.000 0.787 16 G N 1.611 110.492 108.800 0.136 0.000 2.618 16 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.180 16 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.180 16 G C -0.379 174.549 174.900 0.046 0.000 1.092 16 G CA 0.008 45.214 45.100 0.177 0.000 0.856 16 G HN 0.647 nan 8.290 nan 0.000 0.496 17 D N -0.186 120.202 120.400 -0.019 0.000 2.629 17 D HA 0.506 5.146 4.640 -0.000 0.000 0.250 17 D C 0.082 176.342 176.300 -0.066 0.000 1.126 17 D CA -0.289 53.696 54.000 -0.026 0.000 0.852 17 D CB 1.243 42.041 40.800 -0.002 0.000 1.335 17 D HN 0.257 nan 8.370 nan 0.000 0.518 18 Q N 3.009 122.770 119.800 -0.065 0.000 2.360 18 Q HA 0.520 4.860 4.340 -0.000 0.000 0.254 18 Q C -1.304 174.673 176.000 -0.039 0.000 0.975 18 Q CA -0.656 55.103 55.803 -0.074 0.000 0.912 18 Q CB 0.766 29.457 28.738 -0.079 0.000 1.212 18 Q HN 0.385 nan 8.270 nan 0.000 0.452 19 V N 1.651 121.546 119.914 -0.032 0.000 2.733 19 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 19 V C -0.434 175.660 176.094 0.000 0.000 1.084 19 V CA -1.270 61.025 62.300 -0.008 0.000 0.905 19 V CB 1.659 33.485 31.823 0.006 0.000 1.010 19 V HN 0.834 nan 8.190 nan 0.000 0.424 20 N N 2.362 121.066 118.700 0.007 0.000 2.454 20 N HA 0.266 5.006 4.740 -0.000 0.000 0.260 20 N C -0.931 174.602 175.510 0.039 0.000 1.218 20 N CA 0.476 53.535 53.050 0.015 0.000 0.904 20 N CB 1.616 40.111 38.487 0.012 0.000 1.065 20 N HN 0.941 nan 8.380 nan 0.000 0.462 21 V N 3.591 123.536 119.914 0.052 0.000 2.891 21 V HA 0.224 4.344 4.120 -0.000 0.000 0.304 21 V C -1.121 175.030 176.094 0.095 0.000 1.171 21 V CA -1.064 61.295 62.300 0.099 0.000 0.943 21 V CB 1.812 33.728 31.823 0.156 0.000 1.037 21 V HN 0.631 nan 8.190 nan 0.000 0.427 22 K N 4.120 124.580 120.400 0.101 0.000 2.530 22 K HA 0.129 4.449 4.320 -0.000 0.000 0.280 22 K C 1.363 178.026 176.600 0.104 0.000 1.004 22 K CA 0.713 57.048 56.287 0.081 0.000 1.071 22 K CB 0.492 33.028 32.500 0.059 0.000 0.876 22 K HN 1.003 nan 8.250 nan 0.000 0.487 23 A N 3.637 126.498 122.820 0.069 0.000 2.139 23 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 23 A C 2.138 179.776 177.584 0.090 0.000 1.159 23 A CA 2.115 54.191 52.037 0.065 0.000 0.662 23 A CB -0.670 18.354 19.000 0.040 0.000 0.796 23 A HN 0.817 nan 8.150 nan 0.000 0.463 24 G N -1.721 107.138 108.800 0.099 0.000 2.404 24 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.215 24 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.215 24 G C 1.503 176.524 174.900 0.202 0.000 1.174 24 G CA 1.076 46.241 45.100 0.109 0.000 0.780 24 G HN 0.481 nan 8.290 nan 0.000 0.537 25 Y N 2.011 122.345 120.300 0.058 0.000 2.333 25 Y HA 0.273 4.823 4.550 -0.000 0.000 0.290 25 Y C 1.923 177.926 175.900 0.172 0.000 1.144 25 Y CA -0.041 58.124 58.100 0.108 0.000 1.228 25 Y CB -0.586 37.926 38.460 0.087 0.000 0.985 25 Y HN 0.289 nan 8.280 nan 0.000 0.542 26 A N -0.673 122.262 122.820 0.191 0.000 2.580 26 A HA 0.522 4.842 4.320 -0.000 0.000 0.275 26 A C 0.607 178.238 177.584 0.079 0.000 1.321 26 A CA -0.495 51.583 52.037 0.068 0.000 0.924 26 A CB 0.345 19.360 19.000 0.026 0.000 1.512 26 A HN 0.125 nan 8.150 nan 0.000 0.492 27 R N 0.056 120.576 120.500 0.034 0.000 3.238 27 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 27 R C -0.055 176.282 176.300 0.061 0.000 0.921 27 R CA 1.464 57.584 56.100 0.034 0.000 0.625 27 R CB -2.072 28.245 30.300 0.029 0.000 1.028 27 R HN 0.887 nan 8.270 nan 0.000 0.478 28 N N -3.493 115.261 118.700 0.090 0.000 2.034 28 N HA -0.044 4.696 4.740 -0.000 0.000 0.286 28 N C -0.045 175.604 175.510 0.232 0.000 1.316 28 N CA 0.514 53.642 53.050 0.130 0.000 0.854 28 N CB 0.304 38.869 38.487 0.130 0.000 1.582 28 N HN 0.156 nan 8.380 nan 0.000 0.719 29 F N 0.150 120.107 119.950 0.012 0.000 1.811 29 F HA 0.308 4.835 4.527 -0.000 0.000 0.236 29 F C 0.590 176.340 175.800 -0.082 0.000 1.263 29 F CA -0.104 57.894 58.000 -0.004 0.000 1.261 29 F CB -0.501 38.536 39.000 0.062 0.000 2.023 29 F HN -0.214 nan 8.300 nan 0.000 0.129 30 L N 1.112 122.217 121.223 -0.197 0.000 2.082 30 L HA -0.322 4.018 4.340 -0.000 0.000 0.223 30 L C 1.855 178.517 176.870 -0.347 0.000 1.086 30 L CA 2.254 56.840 54.840 -0.423 0.000 0.793 30 L CB -1.025 40.834 42.059 -0.333 0.000 0.896 30 L HN 0.310 nan 8.230 nan 0.000 0.441 31 V N -1.458 118.335 119.914 -0.201 0.000 2.450 31 V HA -0.015 4.105 4.120 -0.000 0.000 0.222 31 V C -1.517 174.487 176.094 -0.151 0.000 1.102 31 V CA 0.107 62.319 62.300 -0.147 0.000 1.102 31 V CB -1.605 30.171 31.823 -0.079 0.000 0.715 31 V HN 0.171 nan 8.190 nan 0.000 0.491 32 P HA -0.092 nan 4.420 nan 0.000 0.140 32 P C 0.003 177.229 177.300 -0.124 0.000 0.817 32 P CA 1.434 64.488 63.100 -0.077 0.000 1.248 32 P CB -0.409 31.273 31.700 -0.031 0.000 1.542 33 Q N -0.533 119.189 119.800 -0.131 0.000 4.115 33 Q HA 0.044 4.384 4.340 -0.000 0.000 0.212 33 Q C 1.272 177.198 176.000 -0.122 0.000 0.888 33 Q CA 0.487 56.203 55.803 -0.145 0.000 0.576 33 Q CB -0.689 27.895 28.738 -0.257 0.000 0.876 33 Q HN 0.422 nan 8.270 nan 0.000 0.528 34 G N 0.592 109.317 108.800 -0.125 0.000 2.253 34 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.209 34 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.209 34 G C 0.690 175.530 174.900 -0.099 0.000 0.997 34 G CA 0.253 45.303 45.100 -0.082 0.000 0.640 34 G HN 0.013 nan 8.290 nan 0.000 0.496 35 K N 0.961 121.257 120.400 -0.173 0.000 2.589 35 K HA 0.345 4.665 4.320 -0.000 0.000 0.195 35 K C 0.981 177.486 176.600 -0.158 0.000 1.040 35 K CA 1.351 57.529 56.287 -0.183 0.000 0.950 35 K CB -0.153 32.161 32.500 -0.310 0.000 0.781 35 K HN 1.408 nan 8.250 nan 0.000 0.486 36 A N -0.477 122.259 122.820 -0.141 0.000 2.586 36 A HA 0.566 4.886 4.320 -0.000 0.000 0.291 36 A C -1.625 175.902 177.584 -0.095 0.000 1.062 36 A CA -0.636 51.328 52.037 -0.123 0.000 0.666 36 A CB 1.834 20.742 19.000 -0.153 0.000 1.281 36 A HN -0.083 nan 8.150 nan 0.000 0.421 37 V N 1.199 121.050 119.914 -0.105 0.000 2.752 37 V HA 0.607 4.727 4.120 -0.000 0.000 0.302 37 V C -2.916 173.109 176.094 -0.115 0.000 1.133 37 V CA -1.786 60.460 62.300 -0.090 0.000 0.919 37 V CB 2.362 34.146 31.823 -0.064 0.000 1.026 37 V HN 0.749 nan 8.190 nan 0.000 0.429 38 P HA 0.066 nan 4.420 nan 0.000 0.264 38 P C -0.177 177.063 177.300 -0.101 0.000 1.179 38 P CA 0.455 63.510 63.100 -0.076 0.000 0.763 38 P CB 0.557 32.227 31.700 -0.049 0.000 0.806 39 A N 2.385 125.148 122.820 -0.095 0.000 3.033 39 A HA 0.097 4.417 4.320 -0.000 0.000 0.250 39 A C 1.233 178.770 177.584 -0.079 0.000 1.633 39 A CA 0.120 52.094 52.037 -0.105 0.000 1.290 39 A CB -1.350 17.597 19.000 -0.088 0.000 1.048 39 A HN 0.571 nan 8.150 nan 0.000 0.648 40 T N -1.432 113.077 114.554 -0.076 0.000 3.440 40 T HA -0.037 4.313 4.350 -0.000 0.000 0.260 40 T C 1.221 175.880 174.700 -0.068 0.000 1.188 40 T CA 0.561 62.624 62.100 -0.062 0.000 1.020 40 T CB -0.425 68.410 68.868 -0.055 0.000 0.963 40 T HN 0.608 nan 8.240 nan 0.000 0.556 41 K N 0.475 120.830 120.400 -0.075 0.000 10.660 41 K HA -0.312 4.008 4.320 -0.000 0.000 0.523 41 K C 1.447 177.991 176.600 -0.094 0.000 0.379 41 K CA 2.225 58.469 56.287 -0.071 0.000 1.947 41 K CB -2.030 30.438 32.500 -0.054 0.000 0.758 41 K HN 0.452 nan 8.250 nan 0.000 1.189 42 K N 1.557 121.897 120.400 -0.101 0.000 2.074 42 K HA -0.103 4.217 4.320 -0.000 0.000 0.209 42 K C 1.496 177.949 176.600 -0.244 0.000 1.048 42 K CA 1.901 58.101 56.287 -0.146 0.000 0.926 42 K CB -0.304 32.128 32.500 -0.113 0.000 0.713 42 K HN 0.411 nan 8.250 nan 0.000 0.444 43 N N 1.101 119.692 118.700 -0.181 0.000 2.398 43 N HA -0.019 4.721 4.740 -0.000 0.000 0.188 43 N C 1.409 176.876 175.510 -0.071 0.000 1.122 43 N CA 0.294 53.237 53.050 -0.178 0.000 0.866 43 N CB 0.279 38.728 38.487 -0.062 0.000 0.970 43 N HN 0.443 nan 8.380 nan 0.000 0.462 44 I N -3.056 117.460 120.570 -0.089 0.000 4.018 44 I HA 0.213 4.383 4.170 -0.000 0.000 0.337 44 I C 1.006 177.169 176.117 0.076 0.000 1.327 44 I CA -0.132 61.148 61.300 -0.033 0.000 1.100 44 I CB 0.244 38.167 38.000 -0.128 0.000 1.025 44 I HN -0.159 nan 8.210 nan 0.000 0.396 45 E N 1.738 121.916 120.200 -0.036 0.000 2.028 45 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 45 E C 1.816 178.509 176.600 0.155 0.000 0.984 45 E CA 1.389 57.785 56.400 -0.006 0.000 0.800 45 E CB -0.326 29.299 29.700 -0.124 0.000 0.758 45 E HN 0.563 nan 8.360 nan 0.000 0.448 46 F N 0.549 120.578 119.950 0.131 0.000 2.085 46 F HA -0.291 4.236 4.527 -0.000 0.000 0.299 46 F C 2.273 178.076 175.800 0.005 0.000 1.096 46 F CA 0.764 58.784 58.000 0.033 0.000 1.227 46 F CB -0.480 38.499 39.000 -0.035 0.000 0.983 46 F HN -0.009 nan 8.300 nan 0.000 0.482 47 F N 0.140 120.200 119.950 0.184 0.000 2.069 47 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 47 F C 2.553 178.393 175.800 0.066 0.000 1.113 47 F CA 1.466 59.524 58.000 0.096 0.000 1.214 47 F CB -0.681 38.353 39.000 0.058 0.000 0.978 47 F HN -0.105 nan 8.300 nan 0.000 0.474 48 E N 1.012 121.367 120.200 0.258 0.000 2.070 48 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 48 E C 2.283 178.947 176.600 0.107 0.000 1.004 48 E CA 1.459 57.944 56.400 0.142 0.000 0.805 48 E CB -0.471 29.288 29.700 0.098 0.000 0.744 48 E HN 0.322 nan 8.360 nan 0.000 0.451 49 A N 0.518 123.406 122.820 0.114 0.000 2.019 49 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 49 A C 2.237 179.850 177.584 0.049 0.000 1.164 49 A CA 1.766 53.850 52.037 0.079 0.000 0.644 49 A CB -0.337 18.722 19.000 0.097 0.000 0.805 49 A HN 0.090 nan 8.150 nan 0.000 0.449 50 R N -0.341 120.188 120.500 0.047 0.000 2.112 50 R HA 0.147 4.487 4.340 -0.000 0.000 0.216 50 R C 1.783 178.103 176.300 0.034 0.000 1.080 50 R CA 0.800 56.907 56.100 0.011 0.000 0.996 50 R CB -0.275 30.000 30.300 -0.041 0.000 0.902 50 R HN 0.490 nan 8.270 nan 0.000 0.449 51 R N -0.524 120.017 120.500 0.069 0.000 2.366 51 R HA 0.077 4.417 4.340 -0.000 0.000 0.201 51 R C 0.659 176.987 176.300 0.046 0.000 1.057 51 R CA 0.812 56.953 56.100 0.069 0.000 1.086 51 R CB 0.212 30.568 30.300 0.094 0.000 0.914 51 R HN 0.152 nan 8.270 nan 0.000 0.476 52 A N -0.750 122.092 122.820 0.037 0.000 2.710 52 A HA 0.070 4.390 4.320 -0.000 0.000 0.212 52 A C 1.457 179.051 177.584 0.016 0.000 1.358 52 A CA -0.385 51.667 52.037 0.026 0.000 1.048 52 A CB 0.463 19.480 19.000 0.029 0.000 1.345 52 A HN 0.108 nan 8.150 nan 0.000 0.583 53 E N 0.522 120.730 120.200 0.013 0.000 2.083 53 E HA 0.146 4.496 4.350 -0.000 0.000 0.193 53 E C 1.075 177.673 176.600 -0.004 0.000 0.950 53 E CA 0.432 56.833 56.400 0.001 0.000 0.849 53 E CB -0.076 29.621 29.700 -0.004 0.000 0.827 53 E HN 0.496 nan 8.360 nan 0.000 0.465 54 L N 1.533 122.752 121.223 -0.006 0.000 2.711 54 L HA 0.037 4.377 4.340 -0.000 0.000 0.242 54 L C 0.824 177.695 176.870 0.001 0.000 1.153 54 L CA 0.567 55.403 54.840 -0.007 0.000 0.898 54 L CB -0.058 41.994 42.059 -0.012 0.000 1.044 54 L HN 0.039 nan 8.230 nan 0.000 0.437 55 E N -0.832 119.371 120.200 0.005 0.000 2.921 55 E HA 0.334 4.684 4.350 -0.000 0.000 0.203 55 E C 0.698 177.301 176.600 0.005 0.000 0.975 55 E CA 0.426 56.832 56.400 0.009 0.000 1.225 55 E CB 1.311 31.021 29.700 0.017 0.000 1.048 55 E HN 0.352 nan 8.360 nan 0.000 0.477 56 A N 0.452 123.271 122.820 -0.001 0.000 1.475 56 A HA -0.034 4.286 4.320 -0.000 0.000 0.201 56 A C 1.642 179.219 177.584 -0.011 0.000 1.981 56 A CA 0.464 52.498 52.037 -0.004 0.000 1.612 56 A CB -0.204 18.796 19.000 0.000 0.000 1.532 56 A HN 0.016 nan 8.150 nan 0.000 0.294 57 K N 1.022 121.416 120.400 -0.010 0.000 2.057 57 K HA 0.106 4.426 4.320 -0.000 0.000 0.207 57 K C 1.377 177.965 176.600 -0.020 0.000 1.049 57 K CA 2.455 58.734 56.287 -0.014 0.000 0.931 57 K CB -0.376 32.117 32.500 -0.012 0.000 0.714 57 K HN 0.489 nan 8.250 nan 0.000 0.440 58 L N -0.808 120.404 121.223 -0.019 0.000 2.609 58 L HA 0.331 4.671 4.340 -0.000 0.000 0.230 58 L C 2.199 179.051 176.870 -0.030 0.000 1.087 58 L CA 0.420 55.245 54.840 -0.025 0.000 0.874 58 L CB -0.169 41.878 42.059 -0.019 0.000 1.114 58 L HN 0.188 nan 8.230 nan 0.000 0.488 59 A N 0.737 123.544 122.820 -0.022 0.000 1.873 59 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 59 A C 2.121 179.681 177.584 -0.039 0.000 1.186 59 A CA 1.841 53.865 52.037 -0.022 0.000 0.616 59 A CB -0.219 18.775 19.000 -0.009 0.000 0.823 59 A HN 0.306 nan 8.150 nan 0.000 0.442 60 E N -0.749 119.430 120.200 -0.036 0.000 2.474 60 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 60 E C 1.231 177.798 176.600 -0.056 0.000 1.041 60 E CA 0.341 56.715 56.400 -0.044 0.000 0.874 60 E CB -0.053 29.630 29.700 -0.029 0.000 0.914 60 E HN 0.138 nan 8.360 nan 0.000 0.498 61 V N 1.578 121.460 119.914 -0.054 0.000 3.330 61 V HA -0.133 3.987 4.120 -0.000 0.000 0.273 61 V C 1.759 177.803 176.094 -0.083 0.000 1.179 61 V CA 1.188 63.454 62.300 -0.056 0.000 1.174 61 V CB -0.811 30.985 31.823 -0.045 0.000 0.794 61 V HN 0.571 nan 8.190 nan 0.000 0.527 62 L N -1.247 119.904 121.223 -0.121 0.000 2.633 62 L HA 0.111 4.451 4.340 -0.000 0.000 0.235 62 L C 2.269 179.056 176.870 -0.138 0.000 1.163 62 L CA 1.345 56.069 54.840 -0.194 0.000 0.859 62 L CB -0.963 40.918 42.059 -0.296 0.000 0.973 62 L HN 0.216 nan 8.230 nan 0.000 0.451 63 A N 1.588 124.354 122.820 -0.090 0.000 1.896 63 A HA -0.298 4.022 4.320 -0.000 0.000 0.220 63 A C 2.665 180.215 177.584 -0.056 0.000 1.206 63 A CA 2.635 54.634 52.037 -0.063 0.000 0.647 63 A CB -1.171 17.802 19.000 -0.045 0.000 0.828 63 A HN 0.674 nan 8.150 nan 0.000 0.455 64 A N -0.695 122.094 122.820 -0.052 0.000 1.997 64 A HA 0.031 4.351 4.320 -0.000 0.000 0.221 64 A C 2.454 180.017 177.584 -0.035 0.000 1.172 64 A CA 2.601 54.616 52.037 -0.037 0.000 0.645 64 A CB -0.934 18.048 19.000 -0.031 0.000 0.813 64 A HN 1.271 nan 8.150 nan 0.000 0.454 65 A N -0.203 122.582 122.820 -0.058 0.000 1.930 65 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 65 A C 1.844 179.400 177.584 -0.047 0.000 1.176 65 A CA 1.259 53.268 52.037 -0.048 0.000 0.632 65 A CB -0.450 18.494 19.000 -0.094 0.000 0.819 65 A HN 0.557 nan 8.150 nan 0.000 0.445 66 N N 0.899 119.560 118.700 -0.065 0.000 2.223 66 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 66 N C 1.727 177.219 175.510 -0.030 0.000 1.016 66 N CA 1.481 54.499 53.050 -0.053 0.000 0.863 66 N CB -0.405 38.050 38.487 -0.055 0.000 0.983 66 N HN 0.487 nan 8.380 nan 0.000 0.429 67 A N 1.345 124.150 122.820 -0.025 0.000 2.021 67 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 67 A C 2.202 179.783 177.584 -0.005 0.000 1.163 67 A CA 0.355 52.383 52.037 -0.014 0.000 0.676 67 A CB -0.041 18.950 19.000 -0.015 0.000 0.818 67 A HN 0.017 nan 8.150 nan 0.000 0.453 68 R N 0.150 120.649 120.500 -0.002 0.000 2.094 68 R HA -0.209 4.131 4.340 -0.000 0.000 0.239 68 R C 2.458 178.770 176.300 0.020 0.000 1.137 68 R CA 1.598 57.704 56.100 0.011 0.000 0.943 68 R CB -1.263 29.054 30.300 0.028 0.000 0.850 68 R HN 0.513 nan 8.270 nan 0.000 0.433 69 A N 1.865 124.697 122.820 0.021 0.000 1.870 69 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 69 A C 2.119 179.721 177.584 0.029 0.000 1.224 69 A CA 2.644 54.700 52.037 0.031 0.000 0.650 69 A CB -0.750 18.260 19.000 0.016 0.000 0.836 69 A HN 0.590 nan 8.150 nan 0.000 0.454 70 E N -0.442 119.769 120.200 0.018 0.000 2.153 70 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 70 E C 1.747 178.355 176.600 0.013 0.000 0.988 70 E CA 1.501 57.911 56.400 0.016 0.000 0.811 70 E CB -0.263 29.443 29.700 0.010 0.000 0.746 70 E HN 0.498 nan 8.360 nan 0.000 0.466 71 K N 0.697 121.102 120.400 0.009 0.000 2.097 71 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 71 K C 1.995 178.598 176.600 0.005 0.000 1.049 71 K CA 1.609 57.898 56.287 0.004 0.000 0.933 71 K CB -0.198 32.301 32.500 -0.001 0.000 0.717 71 K HN 0.540 nan 8.250 nan 0.000 0.442 72 I N -3.102 117.475 120.570 0.012 0.000 3.265 72 I HA 0.076 4.246 4.170 -0.000 0.000 0.282 72 I C 1.108 177.239 176.117 0.025 0.000 1.207 72 I CA 0.433 61.741 61.300 0.014 0.000 1.449 72 I CB -0.115 37.895 38.000 0.017 0.000 1.121 72 I HN -0.116 nan 8.210 nan 0.000 0.442 73 N N 2.371 121.089 118.700 0.031 0.000 2.171 73 N HA -0.010 4.730 4.740 -0.000 0.000 0.184 73 N C 2.068 177.594 175.510 0.026 0.000 1.021 73 N CA 1.804 54.875 53.050 0.035 0.000 0.854 73 N CB -0.337 38.174 38.487 0.040 0.000 0.994 73 N HN 0.464 nan 8.380 nan 0.000 0.426 74 A N 0.819 123.651 122.820 0.020 0.000 1.933 74 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 74 A C 1.919 179.511 177.584 0.014 0.000 1.175 74 A CA 0.900 52.946 52.037 0.015 0.000 0.628 74 A CB -0.772 18.235 19.000 0.011 0.000 0.814 74 A HN 0.267 nan 8.150 nan 0.000 0.444 75 L N -0.817 120.413 121.223 0.013 0.000 2.633 75 L HA -0.122 4.218 4.340 -0.000 0.000 0.235 75 L C 0.999 177.878 176.870 0.015 0.000 1.163 75 L CA 0.648 55.495 54.840 0.010 0.000 0.859 75 L CB -0.955 41.108 42.059 0.006 0.000 0.973 75 L HN 0.549 nan 8.230 nan 0.000 0.451 76 E N -0.954 119.257 120.200 0.020 0.000 3.287 76 E HA -0.324 4.026 4.350 -0.000 0.000 0.405 76 E C 0.757 177.374 176.600 0.027 0.000 1.541 76 E CA 1.976 58.390 56.400 0.024 0.000 1.405 76 E CB -1.175 28.537 29.700 0.019 0.000 1.576 76 E HN 0.501 nan 8.360 nan 0.000 0.474 77 T N -0.965 113.605 114.554 0.026 0.000 2.816 77 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 77 T C -0.054 174.661 174.700 0.025 0.000 0.993 77 T CA -0.509 61.610 62.100 0.031 0.000 0.994 77 T CB 1.234 70.122 68.868 0.032 0.000 1.025 77 T HN 0.419 nan 8.240 nan 0.000 0.529 78 V N 1.821 121.752 119.914 0.028 0.000 2.567 78 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 78 V C 0.005 176.111 176.094 0.020 0.000 1.047 78 V CA -0.930 61.381 62.300 0.018 0.000 0.880 78 V CB 1.672 33.502 31.823 0.010 0.000 1.009 78 V HN 1.156 nan 8.190 nan 0.000 0.429 79 T N 6.434 120.998 114.554 0.017 0.000 2.806 79 T HA 0.720 5.070 4.350 -0.000 0.000 0.290 79 T C -0.062 174.644 174.700 0.011 0.000 0.966 79 T CA -0.085 62.026 62.100 0.019 0.000 1.060 79 T CB 1.052 69.932 68.868 0.019 0.000 0.927 79 T HN 0.579 nan 8.240 nan 0.000 0.485 80 I N 0.202 120.778 120.570 0.010 0.000 3.237 80 I HA 0.964 5.134 4.170 -0.000 0.000 0.308 80 I C -0.339 175.784 176.117 0.009 0.000 1.093 80 I CA -1.803 59.500 61.300 0.004 0.000 1.001 80 I CB 1.084 39.081 38.000 -0.004 0.000 1.245 80 I HN 0.618 nan 8.210 nan 0.000 0.485 81 A N 0.971 123.795 122.820 0.008 0.000 2.356 81 A HA 0.903 5.223 4.320 -0.000 0.000 0.310 81 A C -0.707 176.887 177.584 0.017 0.000 1.075 81 A CA -0.359 51.686 52.037 0.013 0.000 0.746 81 A CB 1.111 20.117 19.000 0.011 0.000 1.221 81 A HN 0.708 nan 8.150 nan 0.000 0.443 82 S N 0.976 116.693 115.700 0.027 0.000 2.584 82 S HA 0.297 4.767 4.470 -0.000 0.000 0.280 82 S C -1.004 173.634 174.600 0.063 0.000 1.162 82 S CA -0.711 57.512 58.200 0.039 0.000 0.951 82 S CB 1.266 64.488 63.200 0.037 0.000 1.108 82 S HN 0.682 nan 8.310 nan 0.000 0.464 83 K N 2.118 122.556 120.400 0.064 0.000 2.504 83 K HA 0.419 4.739 4.320 -0.000 0.000 0.278 83 K C 0.242 176.968 176.600 0.211 0.000 1.025 83 K CA 0.460 56.797 56.287 0.083 0.000 1.093 83 K CB 0.190 32.696 32.500 0.011 0.000 0.873 83 K HN 0.666 nan 8.250 nan 0.000 0.483 84 A N 1.749 124.714 122.820 0.241 0.000 2.437 84 A HA 0.853 5.173 4.320 -0.000 0.000 0.288 84 A C 0.476 178.378 177.584 0.530 0.000 1.201 84 A CA -0.016 52.230 52.037 0.348 0.000 0.795 84 A CB 1.701 20.787 19.000 0.143 0.000 1.359 84 A HN 0.645 nan 8.150 nan 0.000 0.435 85 G N -1.267 107.759 108.800 0.378 0.000 2.789 85 G HA2 0.280 4.240 3.960 -0.000 0.000 0.164 85 G HA3 0.280 4.240 3.960 -0.000 0.000 0.164 85 G C -0.276 174.682 174.900 0.097 0.000 1.279 85 G CA 0.229 45.541 45.100 0.354 0.000 0.741 85 G HN 0.610 nan 8.290 nan 0.000 0.685 86 D N 1.412 121.780 120.400 -0.053 0.000 2.300 86 D HA 0.106 4.746 4.640 -0.000 0.000 0.235 86 D C 1.797 178.081 176.300 -0.027 0.000 1.338 86 D CA 0.723 54.691 54.000 -0.054 0.000 0.903 86 D CB 0.479 41.206 40.800 -0.121 0.000 1.180 86 D HN 0.449 nan 8.370 nan 0.000 0.485 87 E N -0.143 120.045 120.200 -0.021 0.000 2.136 87 E HA -0.191 4.159 4.350 -0.000 0.000 0.202 87 E C 1.463 178.058 176.600 -0.009 0.000 1.019 87 E CA 1.955 58.350 56.400 -0.009 0.000 0.819 87 E CB -0.339 29.354 29.700 -0.012 0.000 0.739 87 E HN 0.575 nan 8.360 nan 0.000 0.458 88 G N -1.289 107.495 108.800 -0.026 0.000 2.524 88 G HA2 0.055 4.015 3.960 -0.000 0.000 0.165 88 G HA3 0.055 4.015 3.960 -0.000 0.000 0.165 88 G C -0.177 174.695 174.900 -0.047 0.000 1.427 88 G CA -0.690 44.400 45.100 -0.016 0.000 0.794 88 G HN -0.050 nan 8.290 nan 0.000 1.024 89 K N 0.704 121.046 120.400 -0.097 0.000 2.527 89 K HA 0.394 4.714 4.320 -0.000 0.000 0.278 89 K C -0.416 176.031 176.600 -0.254 0.000 0.981 89 K CA 0.163 56.350 56.287 -0.167 0.000 1.009 89 K CB 0.706 33.074 32.500 -0.220 0.000 0.895 89 K HN 0.125 nan 8.250 nan 0.000 0.493 90 L N 2.920 124.012 121.223 -0.218 0.000 2.334 90 L HA 0.371 4.711 4.340 -0.000 0.000 0.273 90 L C -0.047 176.682 176.870 -0.236 0.000 1.013 90 L CA -0.079 54.659 54.840 -0.169 0.000 0.816 90 L CB 1.130 43.176 42.059 -0.021 0.000 1.278 90 L HN 0.596 nan 8.230 nan 0.000 0.431 91 F N 0.882 120.833 119.950 0.002 0.000 2.804 91 F HA 0.433 4.960 4.527 -0.000 0.000 0.303 91 F C 1.195 176.995 175.800 -0.000 0.000 1.154 91 F CA 0.241 58.242 58.000 0.002 0.000 1.401 91 F CB -0.400 38.601 39.000 0.001 0.000 1.106 91 F HN 0.474 nan 8.300 nan 0.000 0.568 92 G N -0.791 108.089 108.800 0.132 0.000 2.731 92 G HA2 0.509 4.469 3.960 -0.000 0.000 0.309 92 G HA3 0.509 4.469 3.960 -0.000 0.000 0.309 92 G C -1.432 173.489 174.900 0.035 0.000 1.273 92 G CA -0.352 44.795 45.100 0.080 0.000 0.798 92 G HN 0.085 nan 8.290 nan 0.000 0.509 93 S N -1.297 114.417 115.700 0.024 0.000 2.549 93 S HA 0.808 5.278 4.470 -0.000 0.000 0.280 93 S C -1.493 173.106 174.600 -0.002 0.000 1.109 93 S CA -0.589 57.613 58.200 0.003 0.000 0.905 93 S CB 2.008 65.208 63.200 0.001 0.000 1.081 93 S HN 0.622 nan 8.310 nan 0.000 0.477 94 I N 1.568 122.125 120.570 -0.021 0.000 2.647 94 I HA 0.889 5.059 4.170 -0.000 0.000 0.295 94 I C 0.709 176.805 176.117 -0.035 0.000 1.078 94 I CA 0.309 61.594 61.300 -0.025 0.000 1.048 94 I CB 1.952 39.932 38.000 -0.033 0.000 1.239 94 I HN 1.174 nan 8.210 nan 0.000 0.421 95 G N 1.737 110.527 108.800 -0.017 0.000 2.586 95 G HA2 0.144 4.104 3.960 -0.000 0.000 0.105 95 G HA3 0.144 4.104 3.960 -0.000 0.000 0.105 95 G C 0.487 175.399 174.900 0.020 0.000 1.129 95 G CA 0.404 45.500 45.100 -0.007 0.000 1.127 95 G HN 0.609 nan 8.290 nan 0.000 0.532 96 T N 1.301 115.880 114.554 0.041 0.000 2.364 96 T HA -0.314 4.036 4.350 -0.000 0.000 0.234 96 T C 2.242 176.974 174.700 0.053 0.000 1.421 96 T CA 3.262 65.405 62.100 0.072 0.000 1.176 96 T CB -0.556 68.354 68.868 0.071 0.000 0.859 96 T HN 0.664 nan 8.240 nan 0.000 0.407 97 R N 1.263 121.784 120.500 0.036 0.000 2.377 97 R HA 0.041 4.381 4.340 -0.000 0.000 0.207 97 R C 1.391 177.695 176.300 0.007 0.000 1.075 97 R CA 1.056 57.169 56.100 0.022 0.000 1.035 97 R CB -0.458 29.853 30.300 0.019 0.000 0.857 97 R HN 0.591 nan 8.270 nan 0.000 0.475 98 D N 1.433 121.836 120.400 0.005 0.000 2.999 98 D HA 0.057 4.697 4.640 -0.000 0.000 0.273 98 D C 2.049 178.341 176.300 -0.014 0.000 1.485 98 D CA 0.599 54.596 54.000 -0.005 0.000 1.101 98 D CB -0.051 40.745 40.800 -0.007 0.000 1.109 98 D HN 0.203 nan 8.370 nan 0.000 0.368 99 I N 0.112 120.675 120.570 -0.012 0.000 2.502 99 I HA -0.168 4.002 4.170 -0.000 0.000 0.258 99 I C 2.212 178.300 176.117 -0.048 0.000 1.172 99 I CA 1.093 62.381 61.300 -0.020 0.000 1.430 99 I CB -0.372 37.626 38.000 -0.004 0.000 1.086 99 I HN -0.145 nan 8.210 nan 0.000 0.440 100 A N 2.132 124.920 122.820 -0.053 0.000 1.825 100 A HA -0.187 4.133 4.320 -0.000 0.000 0.214 100 A C 2.037 179.563 177.584 -0.097 0.000 1.206 100 A CA 1.907 53.876 52.037 -0.113 0.000 0.609 100 A CB -0.875 18.079 19.000 -0.078 0.000 0.851 100 A HN 0.457 nan 8.150 nan 0.000 0.445 101 D N 0.197 120.563 120.400 -0.057 0.000 2.265 101 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 101 D C 2.096 178.369 176.300 -0.044 0.000 0.977 101 D CA 1.249 55.222 54.000 -0.046 0.000 0.871 101 D CB -0.254 40.530 40.800 -0.027 0.000 0.925 101 D HN 0.435 nan 8.370 nan 0.000 0.485 102 A N 0.944 123.738 122.820 -0.043 0.000 1.828 102 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 102 A C 2.423 179.981 177.584 -0.043 0.000 1.203 102 A CA 1.588 53.603 52.037 -0.035 0.000 0.614 102 A CB -1.105 17.878 19.000 -0.029 0.000 0.844 102 A HN 0.180 nan 8.150 nan 0.000 0.445 103 V N 0.195 120.074 119.914 -0.059 0.000 2.568 103 V HA -0.208 3.912 4.120 -0.000 0.000 0.253 103 V C 2.289 178.343 176.094 -0.068 0.000 1.072 103 V CA 3.091 65.352 62.300 -0.065 0.000 1.084 103 V CB -1.077 30.691 31.823 -0.092 0.000 0.676 103 V HN 0.641 nan 8.190 nan 0.000 0.469 104 T N 0.538 115.047 114.554 -0.075 0.000 2.821 104 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 104 T C 1.861 176.535 174.700 -0.043 0.000 1.046 104 T CA 1.483 63.544 62.100 -0.065 0.000 1.139 104 T CB -0.377 68.451 68.868 -0.065 0.000 0.871 104 T HN 0.698 nan 8.240 nan 0.000 0.454 105 A N 0.552 123.350 122.820 -0.037 0.000 2.169 105 A HA 0.575 4.895 4.320 -0.000 0.000 0.212 105 A C 2.245 179.815 177.584 -0.023 0.000 1.153 105 A CA 0.929 52.951 52.037 -0.026 0.000 0.756 105 A CB -0.347 18.640 19.000 -0.022 0.000 0.813 105 A HN 0.450 nan 8.150 nan 0.000 0.471 106 A N -2.060 120.744 122.820 -0.027 0.000 2.220 106 A HA 0.510 4.830 4.320 -0.000 0.000 0.211 106 A C 1.485 179.056 177.584 -0.022 0.000 1.176 106 A CA 1.409 53.433 52.037 -0.022 0.000 0.834 106 A CB -0.154 18.833 19.000 -0.022 0.000 0.868 106 A HN 1.457 nan 8.150 nan 0.000 0.488 107 G N -1.331 107.452 108.800 -0.028 0.000 1.937 107 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.075 107 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.075 107 G C -0.071 174.809 174.900 -0.035 0.000 2.264 107 G CA -0.141 44.943 45.100 -0.027 0.000 1.288 107 G HN 0.618 nan 8.290 nan 0.000 0.396 108 V N 3.116 123.006 119.914 -0.039 0.000 2.681 108 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 108 V C 1.794 177.845 176.094 -0.072 0.000 1.077 108 V CA 1.628 63.898 62.300 -0.050 0.000 1.224 108 V CB 1.207 32.997 31.823 -0.055 0.000 0.879 108 V HN 0.819 nan 8.190 nan 0.000 0.494 109 E N 5.263 125.423 120.200 -0.067 0.000 1.992 109 E HA -0.160 4.190 4.350 -0.000 0.000 0.202 109 E C 0.953 177.467 176.600 -0.142 0.000 1.007 109 E CA 1.570 57.924 56.400 -0.077 0.000 0.857 109 E CB -0.385 29.287 29.700 -0.047 0.000 0.796 109 E HN 1.101 nan 8.360 nan 0.000 0.486 110 V N 0.076 119.885 119.914 -0.175 0.000 4.591 110 V HA -0.217 3.903 4.120 -0.000 0.000 0.449 110 V C 0.389 176.207 176.094 -0.459 0.000 0.685 110 V CA 0.486 62.541 62.300 -0.407 0.000 1.751 110 V CB -1.364 30.090 31.823 -0.615 0.000 2.089 110 V HN 0.668 nan 8.190 nan 0.000 0.491 111 A N 5.662 128.330 122.820 -0.254 0.000 2.662 111 A HA 0.660 4.980 4.320 -0.000 0.000 0.234 111 A C 0.893 178.428 177.584 -0.081 0.000 1.851 111 A CA 0.488 52.467 52.037 -0.097 0.000 0.877 111 A CB 0.041 19.073 19.000 0.053 0.000 1.697 111 A HN 1.641 nan 8.150 nan 0.000 0.700 112 K N -0.303 120.182 120.400 0.142 0.000 2.981 112 K HA 0.467 4.787 4.320 -0.000 0.000 0.213 112 K C 0.092 176.907 176.600 0.359 0.000 1.154 112 K CA -0.032 56.411 56.287 0.260 0.000 1.111 112 K CB 0.622 33.194 32.500 0.119 0.000 0.975 112 K HN 0.235 nan 8.250 nan 0.000 0.462 113 S N 1.805 117.841 115.700 0.560 0.000 2.393 113 S HA -0.012 4.458 4.470 -0.000 0.000 0.255 113 S C -0.041 174.435 174.600 -0.207 0.000 1.210 113 S CA -0.717 57.568 58.200 0.143 0.000 1.013 113 S CB 0.111 63.380 63.200 0.117 0.000 1.055 113 S HN 0.638 nan 8.310 nan 0.000 0.483 114 E N 1.384 121.363 120.200 -0.368 0.000 2.522 114 E HA 0.012 4.362 4.350 -0.000 0.000 0.268 114 E C -0.452 175.807 176.600 -0.569 0.000 1.114 114 E CA -0.171 56.007 56.400 -0.369 0.000 1.074 114 E CB -0.687 28.846 29.700 -0.278 0.000 1.070 114 E HN 0.126 nan 8.360 nan 0.000 0.448 115 V N 2.637 122.351 119.914 -0.332 0.000 2.546 115 V HA 0.053 4.173 4.120 -0.000 0.000 0.284 115 V C 0.741 176.818 176.094 -0.028 0.000 1.050 115 V CA -0.695 61.544 62.300 -0.102 0.000 0.981 115 V CB 1.335 33.306 31.823 0.246 0.000 0.990 115 V HN 0.579 nan 8.190 nan 0.000 0.474 116 R N 5.348 125.859 120.500 0.019 0.000 4.510 116 R HA 0.092 4.432 4.340 -0.000 0.000 0.170 116 R C -0.817 175.504 176.300 0.035 0.000 1.906 116 R CA -0.098 56.013 56.100 0.019 0.000 1.492 116 R CB -1.031 29.293 30.300 0.040 0.000 1.383 116 R HN 0.518 nan 8.270 nan 0.000 0.823 117 L N 3.817 125.055 121.223 0.025 0.000 2.435 117 L HA 0.388 4.728 4.340 -0.000 0.000 0.253 117 L C -1.833 175.046 176.870 0.014 0.000 1.087 117 L CA -2.242 52.616 54.840 0.029 0.000 0.950 117 L CB 1.823 43.903 42.059 0.035 0.000 1.304 117 L HN 0.102 nan 8.230 nan 0.000 0.453 118 P HA -0.102 nan 4.420 nan 0.000 0.223 118 P C -1.041 176.263 177.300 0.007 0.000 1.140 118 P CA 1.053 64.156 63.100 0.005 0.000 0.783 118 P CB -0.068 31.636 31.700 0.007 0.000 0.759 119 N N -3.403 115.305 118.700 0.013 0.000 3.392 119 N HA 0.166 4.906 4.740 -0.000 0.000 0.223 119 N C -0.328 175.186 175.510 0.008 0.000 1.137 119 N CA -0.857 52.199 53.050 0.010 0.000 0.991 119 N CB 0.291 38.785 38.487 0.012 0.000 1.602 119 N HN -0.173 nan 8.380 nan 0.000 0.702 120 G N 1.639 110.442 108.800 0.004 0.000 2.298 120 G HA2 0.264 4.224 3.960 -0.000 0.000 0.284 120 G HA3 0.264 4.224 3.960 -0.000 0.000 0.284 120 G C 0.783 175.676 174.900 -0.012 0.000 1.013 120 G CA 0.508 45.607 45.100 -0.003 0.000 1.365 120 G HN 0.636 nan 8.290 nan 0.000 0.415 121 V N 1.883 121.779 119.914 -0.030 0.000 5.356 121 V HA 0.520 4.640 4.120 -0.000 0.000 0.145 121 V C 1.514 177.550 176.094 -0.096 0.000 0.911 121 V CA -0.407 61.868 62.300 -0.042 0.000 1.415 121 V CB -0.276 31.541 31.823 -0.010 0.000 2.421 121 V HN 0.597 nan 8.190 nan 0.000 0.351 122 L N -0.303 120.795 121.223 -0.209 0.000 4.232 122 L HA -0.203 4.137 4.340 -0.000 0.000 0.415 122 L C 1.611 178.411 176.870 -0.116 0.000 1.168 122 L CA 1.494 56.156 54.840 -0.296 0.000 0.966 122 L CB -2.028 39.898 42.059 -0.221 0.000 2.052 122 L HN 0.793 nan 8.230 nan 0.000 0.887 123 R N -0.859 119.607 120.500 -0.056 0.000 2.173 123 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 123 R C 1.159 177.456 176.300 -0.005 0.000 1.035 123 R CA 1.076 57.160 56.100 -0.026 0.000 1.004 123 R CB 0.013 30.298 30.300 -0.025 0.000 0.917 123 R HN 0.405 nan 8.270 nan 0.000 0.462 124 T N 1.673 116.257 114.554 0.049 0.000 2.743 124 T HA 0.149 4.499 4.350 -0.000 0.000 0.292 124 T C 0.122 174.917 174.700 0.159 0.000 0.972 124 T CA -0.755 61.398 62.100 0.088 0.000 0.967 124 T CB 0.776 69.708 68.868 0.106 0.000 0.926 124 T HN 0.283 nan 8.240 nan 0.000 0.459 125 T N 2.654 117.262 114.554 0.090 0.000 2.932 125 T HA 0.573 4.923 4.350 -0.000 0.000 0.312 125 T C 0.862 175.627 174.700 0.108 0.000 1.071 125 T CA 0.177 62.334 62.100 0.096 0.000 1.128 125 T CB 0.447 69.348 68.868 0.055 0.000 0.984 125 T HN 1.469 nan 8.240 nan 0.000 0.549 126 G N 1.491 110.364 108.800 0.121 0.000 2.334 126 G HA2 0.248 4.208 3.960 -0.000 0.000 0.315 126 G HA3 0.248 4.208 3.960 -0.000 0.000 0.315 126 G C -0.691 174.268 174.900 0.098 0.000 1.284 126 G CA -0.384 44.755 45.100 0.065 0.000 0.985 126 G HN 1.095 nan 8.290 nan 0.000 0.504 127 E N 0.074 120.269 120.200 -0.008 0.000 2.409 127 E HA 0.500 4.850 4.350 -0.000 0.000 0.257 127 E C -0.753 175.768 176.600 -0.132 0.000 1.150 127 E CA 0.224 56.622 56.400 -0.004 0.000 0.942 127 E CB 1.003 30.683 29.700 -0.033 0.000 0.979 127 E HN 0.661 nan 8.360 nan 0.000 0.447 128 H N -0.474 118.604 119.070 0.012 0.000 3.129 128 H HA 0.254 4.810 4.556 -0.000 0.000 0.342 128 H C -1.443 173.896 175.328 0.018 0.000 1.092 128 H CA -0.558 55.498 56.048 0.014 0.000 1.310 128 H CB 1.522 31.294 29.762 0.015 0.000 1.932 128 H HN 0.466 nan 8.280 nan 0.000 0.507 129 E N 2.257 122.526 120.200 0.115 0.000 2.028 129 E HA 0.440 4.790 4.350 -0.000 0.000 0.266 129 E C -1.101 175.554 176.600 0.091 0.000 0.962 129 E CA -0.327 56.122 56.400 0.082 0.000 0.784 129 E CB 0.951 30.677 29.700 0.042 0.000 1.114 129 E HN 0.215 nan 8.360 nan 0.000 0.414 130 V N 3.198 123.171 119.914 0.099 0.000 2.447 130 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 130 V C 0.034 176.194 176.094 0.110 0.000 1.021 130 V CA -0.704 61.653 62.300 0.094 0.000 0.850 130 V CB 1.624 33.501 31.823 0.089 0.000 1.005 130 V HN 0.647 nan 8.190 nan 0.000 0.426 131 S N 5.379 121.148 115.700 0.114 0.000 2.694 131 S HA 0.791 5.261 4.470 -0.000 0.000 0.278 131 S C -0.840 173.892 174.600 0.220 0.000 1.152 131 S CA -0.254 58.039 58.200 0.156 0.000 1.010 131 S CB 1.782 65.069 63.200 0.146 0.000 1.104 131 S HN 0.526 nan 8.310 nan 0.000 0.547 132 F N -0.244 119.752 119.950 0.077 0.000 2.629 132 F HA 0.567 5.094 4.527 -0.000 0.000 0.316 132 F C -1.103 174.750 175.800 0.088 0.000 1.081 132 F CA -0.654 57.386 58.000 0.067 0.000 0.954 132 F CB 2.047 41.075 39.000 0.045 0.000 1.337 132 F HN 0.683 nan 8.300 nan 0.000 0.474 133 Q N 2.932 122.300 119.800 -0.720 0.000 2.292 133 Q HA 0.435 4.775 4.340 -0.000 0.000 0.270 133 Q C -0.307 175.503 176.000 -0.317 0.000 1.024 133 Q CA -0.642 54.970 55.803 -0.318 0.000 0.768 133 Q CB 2.585 31.193 28.738 -0.216 0.000 1.250 133 Q HN 0.638 nan 8.270 nan 0.000 0.447 134 V N -1.782 118.168 119.914 0.059 0.000 3.643 134 V HA 0.263 4.383 4.120 -0.000 0.000 0.280 134 V C 0.073 176.247 176.094 0.134 0.000 1.351 134 V CA 0.435 62.838 62.300 0.171 0.000 1.073 134 V CB -0.181 31.793 31.823 0.250 0.000 0.863 134 V HN 0.761 nan 8.190 nan 0.000 0.436 135 H N -1.159 117.895 119.070 -0.027 0.000 2.977 135 H HA 0.580 5.136 4.556 -0.000 0.000 0.350 135 H C 1.080 176.380 175.328 -0.046 0.000 1.238 135 H CA 0.249 56.275 56.048 -0.038 0.000 1.124 135 H CB 1.901 31.631 29.762 -0.053 0.000 1.866 135 H HN -0.172 nan 8.280 nan 0.000 0.550 136 S N 0.377 115.411 115.700 -1.111 0.000 2.359 136 S HA -0.144 4.326 4.470 -0.000 0.000 0.222 136 S C 0.827 175.135 174.600 -0.488 0.000 1.038 136 S CA 1.983 59.761 58.200 -0.704 0.000 1.051 136 S CB -0.185 62.655 63.200 -0.600 0.000 0.944 136 S HN 0.661 nan 8.310 nan 0.000 0.433 137 E N 0.308 120.127 120.200 -0.635 0.000 2.444 137 E HA 0.216 4.566 4.350 -0.000 0.000 0.191 137 E C -0.830 175.465 176.600 -0.508 0.000 1.041 137 E CA -0.061 56.207 56.400 -0.221 0.000 0.883 137 E CB 0.463 30.146 29.700 -0.030 0.000 1.024 137 E HN 0.114 nan 8.360 nan 0.000 0.470 138 V N 2.252 121.972 119.914 -0.324 0.000 2.333 138 V HA 0.256 4.376 4.120 -0.000 0.000 0.274 138 V C -0.862 175.050 176.094 -0.303 0.000 1.028 138 V CA -0.635 61.450 62.300 -0.358 0.000 0.851 138 V CB 0.088 31.910 31.823 -0.001 0.000 1.000 138 V HN 0.166 nan 8.190 nan 0.000 0.456 139 F N 3.128 123.098 119.950 0.032 0.000 2.646 139 F HA 0.761 5.288 4.527 -0.000 0.000 0.336 139 F C 0.430 176.257 175.800 0.044 0.000 1.437 139 F CA -1.401 56.606 58.000 0.011 0.000 1.142 139 F CB -0.001 38.988 39.000 -0.018 0.000 1.530 139 F HN 0.369 nan 8.300 nan 0.000 0.591 140 A N 1.934 124.858 122.820 0.174 0.000 2.522 140 A HA 0.378 4.698 4.320 -0.000 0.000 0.256 140 A C 0.329 178.022 177.584 0.181 0.000 1.086 140 A CA -0.250 51.882 52.037 0.158 0.000 0.763 140 A CB 0.012 19.084 19.000 0.121 0.000 1.024 140 A HN 0.644 nan 8.150 nan 0.000 0.502 141 K N 1.107 121.603 120.400 0.159 0.000 2.185 141 K HA 0.622 4.942 4.320 -0.000 0.000 0.271 141 K C -0.729 175.931 176.600 0.099 0.000 1.013 141 K CA -0.199 56.164 56.287 0.126 0.000 0.943 141 K CB 1.558 34.122 32.500 0.106 0.000 0.998 141 K HN 0.370 nan 8.250 nan 0.000 0.468 142 V N 3.299 123.267 119.914 0.090 0.000 2.924 142 V HA 0.264 4.384 4.120 -0.000 0.000 0.300 142 V C -0.737 175.399 176.094 0.069 0.000 1.227 142 V CA -0.853 61.490 62.300 0.073 0.000 0.954 142 V CB 1.805 33.671 31.823 0.071 0.000 1.055 142 V HN 0.620 nan 8.190 nan 0.000 0.429 143 I N 3.635 124.239 120.570 0.058 0.000 2.823 143 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 143 I C -0.590 175.567 176.117 0.067 0.000 1.091 143 I CA -0.489 60.847 61.300 0.061 0.000 1.365 143 I CB 1.437 39.464 38.000 0.045 0.000 1.427 143 I HN 0.259 nan 8.210 nan 0.000 0.583 144 V N 4.404 124.373 119.914 0.092 0.000 2.610 144 V HA 0.222 4.342 4.120 -0.000 0.000 0.298 144 V C -0.410 175.760 176.094 0.128 0.000 1.067 144 V CA -0.792 61.562 62.300 0.092 0.000 0.894 144 V CB 1.676 33.547 31.823 0.081 0.000 1.015 144 V HN 0.776 nan 8.190 nan 0.000 0.432 145 N N 4.195 122.949 118.700 0.089 0.000 2.426 145 N HA 0.495 5.235 4.740 -0.000 0.000 0.275 145 N C -0.864 174.698 175.510 0.087 0.000 1.019 145 N CA -0.181 52.926 53.050 0.096 0.000 0.941 145 N CB 2.112 40.633 38.487 0.057 0.000 1.123 145 N HN 0.402 nan 8.380 nan 0.000 0.486 146 V N 2.764 122.750 119.914 0.120 0.000 2.617 146 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 146 V C 0.160 176.290 176.094 0.060 0.000 1.048 146 V CA -0.688 61.657 62.300 0.076 0.000 0.964 146 V CB 1.587 33.462 31.823 0.087 0.000 1.004 146 V HN 0.418 nan 8.190 nan 0.000 0.466 147 V N 2.392 122.332 119.914 0.043 0.000 2.686 147 V HA 0.636 4.756 4.120 -0.000 0.000 0.306 147 V C 0.657 176.775 176.094 0.041 0.000 1.065 147 V CA 0.111 62.434 62.300 0.039 0.000 0.894 147 V CB 1.350 33.192 31.823 0.031 0.000 1.004 147 V HN 1.029 nan 8.190 nan 0.000 0.424 148 A N 3.690 126.537 122.820 0.044 0.000 2.213 148 A HA 0.246 4.566 4.320 -0.000 0.000 0.192 148 A C 0.642 178.257 177.584 0.052 0.000 1.296 148 A CA 1.286 53.357 52.037 0.057 0.000 0.703 148 A CB -0.062 18.973 19.000 0.059 0.000 0.941 148 A HN 0.782 nan 8.150 nan 0.000 0.517 149 E N 0.000 120.228 120.200 0.046 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.421 56.400 0.035 0.000 0.976 149 E CB 0.000 29.721 29.700 0.035 0.000 0.812 149 E HN 0.000 nan 8.360 nan 0.000 0.440