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 2ae8_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXIYQKQRNX XXXQLNISIS DDQSPSHINT GVGFLNHXLT LFTFHSGLSL DATA SEQUENCE NIEAQGXXXX DDHHVTEDIG IVIGQLLLEX IKDKKHFVRY GTXYIPXDET DATA SEQUENCE LARVVVDISG RPYLSFNASL SKEKVGTFDT ELVEEFFRAV VINARLTTHI DATA SEQUENCE DLIRGGNTHH EIEAIFKAFS RALGIALTAT 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.560 177.584 -0.040 0.000 1.274 0 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 3 Y N 4.587 124.904 120.300 0.028 0.000 2.377 3 Y HA 0.702 5.252 4.550 -0.000 0.000 0.339 3 Y C 0.051 175.968 175.900 0.029 0.000 1.011 3 Y CA -0.444 57.671 58.100 0.026 0.000 1.093 3 Y CB 1.925 40.401 38.460 0.027 0.000 1.201 3 Y HN 0.463 nan 8.280 nan 0.000 0.455 4 Q N 2.748 122.643 119.800 0.158 0.000 2.340 4 Q HA 0.568 4.908 4.340 -0.000 0.000 0.276 4 Q C -1.872 174.176 176.000 0.080 0.000 1.048 4 Q CA -1.173 54.686 55.803 0.094 0.000 0.832 4 Q CB 2.551 31.319 28.738 0.050 0.000 1.373 4 Q HN 0.674 nan 8.270 nan 0.000 0.409 5 K N 1.752 122.190 120.400 0.063 0.000 2.543 5 K HA 0.290 4.610 4.320 -0.000 0.000 0.255 5 K C -2.067 174.556 176.600 0.037 0.000 0.934 5 K CA -0.350 55.965 56.287 0.048 0.000 0.810 5 K CB 2.212 34.739 32.500 0.046 0.000 1.315 5 K HN 0.511 nan 8.250 nan 0.000 0.433 6 Q N 3.344 123.161 119.800 0.029 0.000 2.333 6 Q HA 0.447 4.787 4.340 -0.000 0.000 0.268 6 Q C -1.297 174.714 176.000 0.018 0.000 1.007 6 Q CA -0.787 55.030 55.803 0.024 0.000 0.810 6 Q CB 1.452 30.203 28.738 0.021 0.000 1.264 6 Q HN 0.547 nan 8.270 nan 0.000 0.452 7 R N 3.249 123.759 120.500 0.017 0.000 2.451 7 R HA 0.451 4.791 4.340 -0.000 0.000 0.307 7 R C -1.285 175.020 176.300 0.009 0.000 0.965 7 R CA -0.181 55.925 56.100 0.011 0.000 0.865 7 R CB 1.054 31.359 30.300 0.009 0.000 1.174 7 R HN 0.774 nan 8.270 nan 0.000 0.455 14 L N 1.831 123.070 121.223 0.025 0.000 2.362 14 L HA 0.651 4.991 4.340 -0.000 0.000 0.271 14 L C -0.218 176.671 176.870 0.031 0.000 1.002 14 L CA -0.390 54.468 54.840 0.030 0.000 0.818 14 L CB 1.858 43.935 42.059 0.030 0.000 1.298 14 L HN 0.393 nan 8.230 nan 0.000 0.420 15 N N 3.374 122.097 118.700 0.039 0.000 2.448 15 N HA 0.637 5.377 4.740 -0.000 0.000 0.279 15 N C -1.569 173.973 175.510 0.052 0.000 1.025 15 N CA -0.208 52.867 53.050 0.042 0.000 0.898 15 N CB 1.110 39.621 38.487 0.040 0.000 1.303 15 N HN 0.493 nan 8.380 nan 0.000 0.495 16 I N 1.321 121.923 120.570 0.053 0.000 2.619 16 I HA 0.402 4.572 4.170 -0.000 0.000 0.292 16 I C -0.401 175.760 176.117 0.074 0.000 1.100 16 I CA -0.754 60.584 61.300 0.064 0.000 1.043 16 I CB 2.158 40.191 38.000 0.056 0.000 1.239 16 I HN 0.525 nan 8.210 nan 0.000 0.420 17 S N 6.258 122.010 115.700 0.087 0.000 2.548 17 S HA 0.808 5.278 4.470 -0.000 0.000 0.286 17 S C -0.956 173.719 174.600 0.125 0.000 1.098 17 S CA -0.716 57.544 58.200 0.100 0.000 0.930 17 S CB 2.444 65.691 63.200 0.077 0.000 1.070 17 S HN 0.609 nan 8.310 nan 0.000 0.480 18 I N 1.286 121.952 120.570 0.160 0.000 2.689 18 I HA 0.770 4.940 4.170 -0.000 0.000 0.299 18 I C -0.937 175.299 176.117 0.197 0.000 1.059 18 I CA -0.191 61.219 61.300 0.185 0.000 1.055 18 I CB 2.212 40.333 38.000 0.201 0.000 1.243 18 I HN 0.837 nan 8.210 nan 0.000 0.425 19 S N 3.842 119.638 115.700 0.159 0.000 2.533 19 S HA 0.278 4.748 4.470 -0.000 0.000 0.271 19 S C -1.023 173.635 174.600 0.096 0.000 1.143 19 S CA -0.583 57.695 58.200 0.130 0.000 0.891 19 S CB 1.450 64.692 63.200 0.071 0.000 1.105 19 S HN 0.707 nan 8.310 nan 0.000 0.468 20 D N 2.780 123.234 120.400 0.090 0.000 3.060 20 D HA 0.207 4.847 4.640 -0.000 0.000 0.245 20 D C 0.077 176.389 176.300 0.020 0.000 1.274 20 D CA -0.124 53.903 54.000 0.045 0.000 0.864 20 D CB -0.125 40.704 40.800 0.048 0.000 1.073 20 D HN 0.656 nan 8.370 nan 0.000 0.473 21 D N -1.300 119.109 120.400 0.016 0.000 2.658 21 D HA 0.217 4.857 4.640 -0.000 0.000 0.243 21 D C 0.215 176.508 176.300 -0.013 0.000 1.159 21 D CA -0.416 53.585 54.000 0.001 0.000 1.084 21 D CB 0.301 41.104 40.800 0.005 0.000 1.227 21 D HN -0.216 nan 8.370 nan 0.000 0.636 22 Q N -0.304 119.488 119.800 -0.014 0.000 2.129 22 Q HA 0.290 4.630 4.340 -0.000 0.000 0.274 22 Q C -0.891 175.106 176.000 -0.005 0.000 0.854 22 Q CA -0.459 55.331 55.803 -0.023 0.000 1.123 22 Q CB -0.018 28.697 28.738 -0.039 0.000 1.226 22 Q HN 0.498 nan 8.270 nan 0.000 0.454 23 S N 0.224 115.928 115.700 0.007 0.000 2.585 23 S HA 0.528 4.998 4.470 -0.000 0.000 0.273 23 S C -2.135 172.482 174.600 0.029 0.000 1.339 23 S CA -1.080 57.130 58.200 0.017 0.000 1.028 23 S CB 0.311 63.523 63.200 0.020 0.000 0.906 23 S HN 0.181 nan 8.310 nan 0.000 0.528 24 P HA 0.154 nan 4.420 nan 0.000 0.267 24 P C -0.605 176.735 177.300 0.067 0.000 1.200 24 P CA -0.140 62.989 63.100 0.048 0.000 0.772 24 P CB 0.369 32.095 31.700 0.044 0.000 0.855 25 S N 0.921 116.667 115.700 0.077 0.000 2.541 25 S HA 0.308 4.778 4.470 -0.000 0.000 0.283 25 S C -0.300 174.368 174.600 0.114 0.000 1.196 25 S CA -0.272 57.984 58.200 0.093 0.000 1.062 25 S CB 0.232 63.484 63.200 0.087 0.000 1.009 25 S HN 0.605 nan 8.310 nan 0.000 0.502 26 H N 1.996 121.079 119.070 0.021 0.000 2.860 26 H HA 0.564 5.120 4.556 -0.000 0.000 0.312 26 H C -1.292 174.036 175.328 -0.000 0.000 0.995 26 H CA -0.488 55.563 56.048 0.005 0.000 1.311 26 H CB 0.089 29.854 29.762 0.005 0.000 1.478 26 H HN 0.479 nan 8.280 nan 0.000 0.508 27 I N 5.045 125.365 120.570 -0.416 0.000 2.382 27 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 27 I C -0.281 175.593 176.117 -0.405 0.000 1.007 27 I CA -0.501 60.607 61.300 -0.319 0.000 1.142 27 I CB 1.065 38.959 38.000 -0.177 0.000 1.289 27 I HN 0.601 nan 8.210 nan 0.000 0.453 28 N N 3.703 122.203 118.700 -0.334 0.000 2.841 28 N HA 0.125 4.865 4.740 -0.000 0.000 0.257 28 N C 0.770 176.223 175.510 -0.096 0.000 1.396 28 N CA -0.320 52.601 53.050 -0.215 0.000 0.823 28 N CB 0.750 39.141 38.487 -0.159 0.000 1.162 28 N HN 0.617 nan 8.380 nan 0.000 0.503 29 T N -1.732 112.764 114.554 -0.097 0.000 3.043 29 T HA 0.196 4.546 4.350 -0.000 0.000 0.263 29 T C 1.409 176.097 174.700 -0.019 0.000 1.094 29 T CA 0.722 62.791 62.100 -0.051 0.000 1.127 29 T CB -0.150 68.677 68.868 -0.069 0.000 0.905 29 T HN 0.481 nan 8.240 nan 0.000 0.490 30 G N 0.380 109.164 108.800 -0.027 0.000 2.159 30 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.256 30 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.256 30 G C 0.010 174.920 174.900 0.016 0.000 0.977 30 G CA -0.014 45.086 45.100 -0.001 0.000 0.652 30 G HN 0.869 nan 8.290 nan 0.000 0.531 31 V N 0.553 120.469 119.914 0.004 0.000 2.419 31 V HA 0.630 4.750 4.120 -0.000 0.000 0.287 31 V C 1.567 177.654 176.094 -0.012 0.000 1.017 31 V CA 0.095 62.422 62.300 0.044 0.000 0.844 31 V CB 0.839 32.725 31.823 0.104 0.000 1.011 31 V HN 0.535 nan 8.190 nan 0.000 0.429 32 G N 2.867 111.684 108.800 0.028 0.000 2.476 32 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 32 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 32 G C 1.212 176.129 174.900 0.029 0.000 1.164 32 G CA 1.270 46.384 45.100 0.023 0.000 0.768 32 G HN 0.648 nan 8.290 nan 0.000 0.560 33 F N 0.589 120.447 119.950 -0.152 0.000 2.186 33 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 33 F C 2.268 177.747 175.800 -0.535 0.000 1.090 33 F CA 0.976 58.774 58.000 -0.336 0.000 1.307 33 F CB -0.176 38.468 39.000 -0.592 0.000 1.019 33 F HN 0.106 nan 8.300 nan 0.000 0.489 34 L N 0.962 121.857 121.223 -0.548 0.000 2.083 34 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 34 L C 2.026 178.585 176.870 -0.519 0.000 1.083 34 L CA 1.680 56.156 54.840 -0.606 0.000 0.752 34 L CB -1.234 40.628 42.059 -0.329 0.000 0.899 34 L HN 0.047 nan 8.230 nan 0.000 0.433 35 N N -0.956 117.523 118.700 -0.369 0.000 2.061 35 N HA -0.181 4.559 4.740 -0.000 0.000 0.193 35 N C 0.910 176.171 175.510 -0.415 0.000 1.030 35 N CA 1.055 53.892 53.050 -0.355 0.000 0.856 35 N CB -0.563 37.723 38.487 -0.334 0.000 1.023 35 N HN 0.463 nan 8.380 nan 0.000 0.424 39 T N 1.205 115.726 114.554 -0.056 0.000 2.746 39 T HA -0.078 4.271 4.350 -0.000 0.000 0.267 39 T C 1.864 176.636 174.700 0.121 0.000 1.039 39 T CA 1.550 63.659 62.100 0.016 0.000 1.142 39 T CB -0.095 68.731 68.868 -0.071 0.000 0.866 39 T HN 0.116 nan 8.240 nan 0.000 0.444 40 L N -0.022 121.266 121.223 0.108 0.000 2.046 40 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 40 L C 2.223 179.361 176.870 0.447 0.000 1.077 40 L CA 1.345 56.348 54.840 0.271 0.000 0.747 40 L CB -0.547 41.620 42.059 0.179 0.000 0.896 40 L HN 0.224 nan 8.230 nan 0.000 0.432 41 F N 1.114 121.228 119.950 0.273 0.000 2.091 41 F HA -0.335 4.192 4.527 -0.000 0.000 0.299 41 F C 2.753 178.715 175.800 0.270 0.000 1.103 41 F CA 2.306 60.517 58.000 0.352 0.000 1.228 41 F CB -0.575 38.648 39.000 0.372 0.000 0.984 41 F HN 0.213 nan 8.300 nan 0.000 0.477 42 T N -1.472 113.244 114.554 0.271 0.000 2.684 42 T HA -0.305 4.045 4.350 -0.000 0.000 0.267 42 T C 1.941 176.646 174.700 0.008 0.000 1.036 42 T CA 1.590 63.747 62.100 0.094 0.000 1.148 42 T CB -1.545 67.429 68.868 0.177 0.000 0.863 42 T HN 0.407 nan 8.240 nan 0.000 0.436 43 F N 1.902 121.820 119.950 -0.054 0.000 2.134 43 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 43 F C 2.651 178.300 175.800 -0.252 0.000 1.097 43 F CA 1.644 59.546 58.000 -0.163 0.000 1.264 43 F CB -0.227 38.643 39.000 -0.218 0.000 1.001 43 F HN 0.235 nan 8.300 nan 0.000 0.479 44 H N -1.232 117.920 119.070 0.138 0.000 2.512 44 H HA 0.034 4.590 4.556 -0.000 0.000 0.279 44 H C 2.428 177.674 175.328 -0.137 0.000 0.999 44 H CA 1.245 57.321 56.048 0.047 0.000 1.283 44 H CB -0.209 29.653 29.762 0.166 0.000 1.421 44 H HN 0.355 nan 8.280 nan 0.000 0.554 45 S N -0.820 114.762 115.700 -0.197 0.000 2.478 45 S HA 0.116 4.586 4.470 -0.000 0.000 0.222 45 S C 1.900 176.346 174.600 -0.258 0.000 1.008 45 S CA 0.667 58.670 58.200 -0.329 0.000 0.928 45 S CB 0.289 63.052 63.200 -0.727 0.000 0.781 45 S HN 0.514 nan 8.310 nan 0.000 0.518 46 G N 0.931 109.578 108.800 -0.255 0.000 2.184 46 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 46 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 46 G C -0.087 174.730 174.900 -0.139 0.000 0.975 46 G CA 0.467 45.443 45.100 -0.207 0.000 0.642 46 G HN 0.566 nan 8.290 nan 0.000 0.536 47 L N 1.337 122.471 121.223 -0.149 0.000 2.325 47 L HA 0.609 4.949 4.340 -0.000 0.000 0.279 47 L C 0.410 177.300 176.870 0.034 0.000 1.054 47 L CA -0.751 54.067 54.840 -0.037 0.000 0.804 47 L CB 1.844 43.907 42.059 0.006 0.000 1.200 47 L HN 0.085 nan 8.230 nan 0.000 0.436 48 S N 3.747 119.490 115.700 0.072 0.000 2.475 48 S HA 0.559 5.029 4.470 -0.000 0.000 0.281 48 S C -0.307 174.379 174.600 0.144 0.000 1.198 48 S CA -0.546 57.710 58.200 0.094 0.000 1.063 48 S CB 0.951 64.190 63.200 0.066 0.000 0.972 48 S HN 0.359 nan 8.310 nan 0.000 0.486 49 L N 3.891 125.211 121.223 0.162 0.000 2.322 49 L HA 0.495 4.835 4.340 -0.000 0.000 0.281 49 L C -0.423 176.520 176.870 0.123 0.000 1.014 49 L CA -0.528 54.412 54.840 0.165 0.000 0.815 49 L CB 1.238 43.419 42.059 0.205 0.000 1.247 49 L HN 0.592 nan 8.230 nan 0.000 0.421 50 N N 5.704 124.474 118.700 0.116 0.000 2.448 50 N HA 0.532 5.272 4.740 -0.000 0.000 0.279 50 N C -1.204 174.373 175.510 0.112 0.000 1.025 50 N CA -0.334 52.794 53.050 0.129 0.000 0.898 50 N CB 2.552 41.118 38.487 0.130 0.000 1.303 50 N HN 0.396 nan 8.380 nan 0.000 0.495 51 I N 1.289 121.915 120.570 0.094 0.000 2.436 51 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 51 I C -0.332 175.831 176.117 0.077 0.000 1.010 51 I CA -0.577 60.758 61.300 0.059 0.000 1.098 51 I CB 2.116 40.120 38.000 0.006 0.000 1.266 51 I HN 0.123 nan 8.210 nan 0.000 0.434 52 E N 5.359 125.610 120.200 0.085 0.000 2.220 52 E HA 0.611 4.961 4.350 -0.000 0.000 0.256 52 E C -1.103 175.527 176.600 0.051 0.000 0.881 52 E CA -0.501 55.952 56.400 0.088 0.000 0.766 52 E CB 2.423 32.187 29.700 0.108 0.000 1.187 52 E HN 0.685 nan 8.360 nan 0.000 0.419 53 A N 3.498 126.340 122.820 0.036 0.000 2.337 53 A HA 0.681 5.001 4.320 -0.000 0.000 0.329 53 A C -0.553 177.050 177.584 0.031 0.000 1.146 53 A CA -0.699 51.356 52.037 0.031 0.000 0.800 53 A CB 1.175 20.189 19.000 0.024 0.000 1.220 53 A HN 0.388 nan 8.150 nan 0.000 0.472 54 Q N 0.248 120.066 119.800 0.031 0.000 2.397 54 Q HA 0.717 5.057 4.340 -0.000 0.000 0.275 54 Q C -0.229 175.789 176.000 0.030 0.000 1.090 54 Q CA -0.410 55.410 55.803 0.029 0.000 0.809 54 Q CB 2.211 30.964 28.738 0.026 0.000 1.362 54 Q HN 1.068 nan 8.270 nan 0.000 0.431 61 D N -0.384 120.008 120.400 -0.013 0.000 2.221 61 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 61 D C 1.618 177.915 176.300 -0.005 0.000 0.982 61 D CA 1.272 55.281 54.000 0.015 0.000 0.857 61 D CB -0.268 40.526 40.800 -0.011 0.000 0.934 61 D HN 0.477 nan 8.370 nan 0.000 0.475 62 H N -0.623 118.345 119.070 -0.171 0.000 2.299 62 H HA -0.070 4.486 4.556 -0.000 0.000 0.302 62 H C 1.919 177.201 175.328 -0.077 0.000 1.078 62 H CA 1.901 57.841 56.048 -0.180 0.000 1.323 62 H CB 0.030 29.618 29.762 -0.291 0.000 1.381 62 H HN 0.307 nan 8.280 nan 0.000 0.498 63 H N -1.117 118.082 119.070 0.216 0.000 2.319 63 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 63 H C 2.505 177.878 175.328 0.075 0.000 1.092 63 H CA 1.251 57.383 56.048 0.140 0.000 1.302 63 H CB -0.005 29.806 29.762 0.083 0.000 1.373 63 H HN 0.147 nan 8.280 nan 0.000 0.497 64 V N 0.525 120.545 119.914 0.177 0.000 2.255 64 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 64 V C 2.351 178.503 176.094 0.097 0.000 1.051 64 V CA 2.408 64.776 62.300 0.114 0.000 1.018 64 V CB -0.705 31.172 31.823 0.091 0.000 0.641 64 V HN 0.555 nan 8.190 nan 0.000 0.445 65 T N -0.674 113.932 114.554 0.087 0.000 2.708 65 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 65 T C 1.880 176.656 174.700 0.127 0.000 1.037 65 T CA 1.860 64.029 62.100 0.116 0.000 1.146 65 T CB -0.238 68.692 68.868 0.103 0.000 0.865 65 T HN 0.667 nan 8.240 nan 0.000 0.435 66 E N 0.757 120.968 120.200 0.018 0.000 2.051 66 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 66 E C 1.683 178.288 176.600 0.008 0.000 0.991 66 E CA 1.368 57.757 56.400 -0.018 0.000 0.799 66 E CB -0.025 29.666 29.700 -0.017 0.000 0.748 66 E HN 0.329 nan 8.360 nan 0.000 0.449 67 D N 0.429 120.859 120.400 0.050 0.000 2.144 67 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 67 D C 2.049 178.363 176.300 0.022 0.000 0.978 67 D CA 0.869 54.889 54.000 0.033 0.000 0.833 67 D CB -0.167 40.662 40.800 0.049 0.000 0.961 67 D HN 0.325 nan 8.370 nan 0.000 0.470 68 I N 0.940 121.543 120.570 0.056 0.000 2.226 68 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 68 I C 2.519 178.657 176.117 0.036 0.000 1.100 68 I CA 1.347 62.690 61.300 0.072 0.000 1.374 68 I CB -0.477 37.592 38.000 0.114 0.000 1.057 68 I HN 0.024 nan 8.210 nan 0.000 0.413 69 G N 1.106 109.896 108.800 -0.017 0.000 2.418 69 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 69 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 69 G C 1.708 176.423 174.900 -0.308 0.000 1.158 69 G CA 0.559 45.402 45.100 -0.428 0.000 0.771 69 G HN 0.297 nan 8.290 nan 0.000 0.545 70 I N 0.290 120.758 120.570 -0.169 0.000 2.179 70 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 70 I C 2.787 178.850 176.117 -0.089 0.000 1.088 70 I CA 0.641 61.869 61.300 -0.120 0.000 1.357 70 I CB -0.210 37.749 38.000 -0.069 0.000 1.051 70 I HN 0.038 nan 8.210 nan 0.000 0.409 71 V N 1.032 120.911 119.914 -0.059 0.000 2.358 71 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 71 V C 2.289 178.362 176.094 -0.035 0.000 1.047 71 V CA 1.773 64.055 62.300 -0.030 0.000 1.035 71 V CB -0.389 31.433 31.823 -0.002 0.000 0.658 71 V HN 0.325 nan 8.190 nan 0.000 0.452 72 I N 0.772 121.306 120.570 -0.061 0.000 2.208 72 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 72 I C 2.599 178.673 176.117 -0.072 0.000 1.097 72 I CA 1.774 63.035 61.300 -0.064 0.000 1.363 72 I CB -0.947 36.979 38.000 -0.123 0.000 1.051 72 I HN 0.419 nan 8.210 nan 0.000 0.413 73 G N -0.087 108.640 108.800 -0.121 0.000 2.418 73 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 73 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 73 G C 1.576 176.438 174.900 -0.064 0.000 1.158 73 G CA 0.474 45.519 45.100 -0.093 0.000 0.771 73 G HN 0.398 nan 8.290 nan 0.000 0.545 74 Q N -0.360 119.404 119.800 -0.060 0.000 2.084 74 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 74 Q C 2.680 178.646 176.000 -0.057 0.000 0.978 74 Q CA 0.856 56.630 55.803 -0.047 0.000 0.844 74 Q CB -0.218 28.501 28.738 -0.031 0.000 0.898 74 Q HN 0.446 nan 8.270 nan 0.000 0.426 75 L N 0.176 121.373 121.223 -0.044 0.000 2.093 75 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 75 L C 2.258 179.028 176.870 -0.166 0.000 1.085 75 L CA 0.746 55.551 54.840 -0.059 0.000 0.755 75 L CB -0.366 41.712 42.059 0.032 0.000 0.904 75 L HN 0.265 nan 8.230 nan 0.000 0.435 76 L N -0.615 120.551 121.223 -0.095 0.000 2.046 76 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 76 L C 2.583 179.350 176.870 -0.173 0.000 1.077 76 L CA 0.850 55.626 54.840 -0.107 0.000 0.747 76 L CB -0.407 41.645 42.059 -0.012 0.000 0.896 76 L HN 0.268 nan 8.230 nan 0.000 0.432 77 L N -0.254 120.888 121.223 -0.135 0.000 2.017 77 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 77 L C 1.645 178.409 176.870 -0.176 0.000 1.073 77 L CA 1.525 56.291 54.840 -0.122 0.000 0.745 77 L CB -0.531 41.485 42.059 -0.073 0.000 0.894 77 L HN 0.125 nan 8.230 nan 0.000 0.432 81 K N 1.453 121.833 120.400 -0.034 0.000 2.074 81 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 81 K C 1.045 177.676 176.600 0.052 0.000 1.048 81 K CA 2.144 58.442 56.287 0.018 0.000 0.926 81 K CB -0.106 32.392 32.500 -0.003 0.000 0.713 81 K HN 0.339 nan 8.250 nan 0.000 0.444 82 D N 0.735 121.171 120.400 0.058 0.000 2.224 82 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 82 D C 0.271 176.636 176.300 0.107 0.000 0.965 82 D CA 0.854 54.916 54.000 0.104 0.000 0.852 82 D CB 0.122 41.038 40.800 0.194 0.000 0.947 82 D HN 0.139 nan 8.370 nan 0.000 0.494 83 K N 0.678 121.158 120.400 0.134 0.000 2.326 83 K HA 0.115 4.435 4.320 -0.000 0.000 0.275 83 K C 0.875 177.588 176.600 0.189 0.000 1.018 83 K CA 0.016 56.423 56.287 0.200 0.000 0.962 83 K CB 1.312 33.991 32.500 0.299 0.000 0.953 83 K HN -0.268 nan 8.250 nan 0.000 0.475 84 K N 0.517 120.933 120.400 0.026 0.000 2.344 84 K HA 0.114 4.434 4.320 -0.000 0.000 0.200 84 K C -0.309 175.975 176.600 -0.526 0.000 1.132 84 K CA 0.719 56.856 56.287 -0.250 0.000 0.935 84 K CB 0.534 32.806 32.500 -0.379 0.000 1.089 84 K HN 0.488 nan 8.250 nan 0.000 0.496 85 H N -0.109 118.861 119.070 -0.166 0.000 2.685 85 H HA 0.357 4.913 4.556 -0.000 0.000 0.307 85 H C -1.163 174.079 175.328 -0.143 0.000 1.017 85 H CA -1.029 54.861 56.048 -0.264 0.000 1.237 85 H CB 0.593 30.287 29.762 -0.114 0.000 1.409 85 H HN -0.062 nan 8.280 nan 0.000 0.488 86 F N -0.890 119.114 119.950 0.091 0.000 2.629 86 F HA 0.382 4.909 4.527 -0.000 0.000 0.316 86 F C 0.313 176.124 175.800 0.019 0.000 1.081 86 F CA -1.328 56.694 58.000 0.036 0.000 0.954 86 F CB -0.002 38.996 39.000 -0.004 0.000 1.337 86 F HN 0.119 nan 8.300 nan 0.000 0.474 87 V N 0.411 120.487 119.914 0.270 0.000 2.392 87 V HA -0.217 3.903 4.120 -0.000 0.000 0.249 87 V C 2.266 178.470 176.094 0.182 0.000 1.059 87 V CA 2.767 65.177 62.300 0.183 0.000 1.051 87 V CB -1.041 30.866 31.823 0.139 0.000 0.658 87 V HN 0.992 nan 8.190 nan 0.000 0.455 88 R N -1.727 118.922 120.500 0.249 0.000 2.902 88 R HA -0.261 4.079 4.340 -0.000 0.000 0.237 88 R C -0.246 175.878 176.300 -0.294 0.000 0.777 88 R CA 1.664 57.772 56.100 0.014 0.000 1.747 88 R CB -1.174 28.959 30.300 -0.279 0.000 1.248 88 R HN 0.525 nan 8.270 nan 0.000 0.577 89 Y N -0.019 120.339 120.300 0.096 0.000 2.331 89 Y HA 0.650 5.200 4.550 -0.000 0.000 0.338 89 Y C 0.767 176.681 175.900 0.023 0.000 0.992 89 Y CA -0.063 58.066 58.100 0.048 0.000 1.121 89 Y CB 2.238 40.719 38.460 0.036 0.000 1.184 89 Y HN 0.290 nan 8.280 nan 0.000 0.469 90 G N 1.567 110.441 108.800 0.122 0.000 2.662 90 G HA2 0.613 4.573 3.960 -0.000 0.000 0.302 90 G HA3 0.613 4.573 3.960 -0.000 0.000 0.302 90 G C -1.037 173.885 174.900 0.037 0.000 1.389 90 G CA -0.549 44.585 45.100 0.056 0.000 0.998 90 G HN 0.483 nan 8.290 nan 0.000 0.502 94 I N 5.815 126.458 120.570 0.121 0.000 2.447 94 I HA 0.408 4.578 4.170 -0.000 0.000 0.287 94 I C -2.539 173.622 176.117 0.074 0.000 1.023 94 I CA -2.144 59.202 61.300 0.077 0.000 1.083 94 I CB 1.993 40.008 38.000 0.025 0.000 1.245 94 I HN 0.288 nan 8.210 nan 0.000 0.434 98 E N 1.478 121.735 120.200 0.094 0.000 2.268 98 E HA -0.043 4.307 4.350 -0.000 0.000 0.195 98 E C 0.188 176.838 176.600 0.084 0.000 0.995 98 E CA 1.080 57.534 56.400 0.089 0.000 0.836 98 E CB -0.565 29.198 29.700 0.105 0.000 0.763 98 E HN 0.201 nan 8.360 nan 0.000 0.491 99 T N 1.666 116.280 114.554 0.100 0.000 2.909 99 T HA 0.462 4.812 4.350 -0.000 0.000 0.289 99 T C -0.555 174.186 174.700 0.068 0.000 1.005 99 T CA -0.454 61.702 62.100 0.093 0.000 1.084 99 T CB 0.970 69.917 68.868 0.132 0.000 0.975 99 T HN 0.142 nan 8.240 nan 0.000 0.509 100 L N 2.870 124.134 121.223 0.068 0.000 2.438 100 L HA 0.785 5.125 4.340 -0.000 0.000 0.270 100 L C -0.901 176.006 176.870 0.062 0.000 0.972 100 L CA -0.455 54.434 54.840 0.083 0.000 0.831 100 L CB 1.237 43.361 42.059 0.107 0.000 1.273 100 L HN 0.737 nan 8.230 nan 0.000 0.405 101 A N 5.077 127.922 122.820 0.041 0.000 2.355 101 A HA 0.892 5.212 4.320 -0.000 0.000 0.324 101 A C -0.995 176.505 177.584 -0.139 0.000 1.117 101 A CA -0.750 51.263 52.037 -0.042 0.000 0.785 101 A CB 1.348 20.317 19.000 -0.052 0.000 1.254 101 A HN 0.748 nan 8.150 nan 0.000 0.453 102 R N 1.566 121.899 120.500 -0.279 0.000 2.534 102 R HA 0.668 5.008 4.340 -0.000 0.000 0.301 102 R C -2.048 174.069 176.300 -0.305 0.000 0.961 102 R CA -0.299 55.479 56.100 -0.536 0.000 0.871 102 R CB 1.682 31.450 30.300 -0.886 0.000 1.170 102 R HN 0.494 nan 8.270 nan 0.000 0.446 103 V N 4.675 124.446 119.914 -0.238 0.000 2.588 103 V HA 0.440 4.560 4.120 -0.000 0.000 0.304 103 V C -0.700 175.351 176.094 -0.072 0.000 1.042 103 V CA -0.802 61.433 62.300 -0.108 0.000 0.877 103 V CB 2.083 33.888 31.823 -0.031 0.000 0.996 103 V HN 0.524 nan 8.190 nan 0.000 0.425 104 V N 5.252 125.165 119.914 -0.002 0.000 2.409 104 V HA 0.610 4.730 4.120 -0.000 0.000 0.291 104 V C -0.314 175.832 176.094 0.087 0.000 1.020 104 V CA -0.593 61.722 62.300 0.026 0.000 0.848 104 V CB 1.891 33.721 31.823 0.012 0.000 0.990 104 V HN 0.726 nan 8.190 nan 0.000 0.430 105 V N 2.782 122.731 119.914 0.058 0.000 2.680 105 V HA 0.810 4.930 4.120 -0.000 0.000 0.309 105 V C -1.328 174.807 176.094 0.067 0.000 1.052 105 V CA -0.360 61.981 62.300 0.068 0.000 0.908 105 V CB 2.123 33.941 31.823 -0.009 0.000 1.001 105 V HN 0.884 nan 8.190 nan 0.000 0.431 106 D N 4.741 125.185 120.400 0.074 0.000 2.505 106 D HA 0.384 5.024 4.640 -0.000 0.000 0.250 106 D C -0.085 176.198 176.300 -0.028 0.000 1.164 106 D CA -0.452 53.555 54.000 0.012 0.000 0.870 106 D CB 1.402 42.267 40.800 0.109 0.000 1.160 106 D HN 0.653 nan 8.370 nan 0.000 0.549 107 I N 3.711 124.221 120.570 -0.100 0.000 2.472 107 I HA -0.010 4.160 4.170 -0.000 0.000 0.305 107 I C 1.394 177.510 176.117 -0.001 0.000 1.196 107 I CA 0.108 61.367 61.300 -0.069 0.000 1.613 107 I CB -0.201 37.688 38.000 -0.186 0.000 1.501 107 I HN 0.327 nan 8.210 nan 0.000 0.754 108 S N 2.078 117.786 115.700 0.014 0.000 2.497 108 S HA 0.197 4.667 4.470 -0.000 0.000 0.218 108 S C 1.671 176.299 174.600 0.048 0.000 1.023 108 S CA 0.335 58.554 58.200 0.032 0.000 0.913 108 S CB 0.746 63.978 63.200 0.053 0.000 0.800 108 S HN 0.767 nan 8.310 nan 0.000 0.505 109 G N 1.692 110.520 108.800 0.047 0.000 2.179 109 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 109 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 109 G C 0.100 175.030 174.900 0.050 0.000 0.977 109 G CA 0.051 45.177 45.100 0.044 0.000 0.641 109 G HN 0.574 nan 8.290 nan 0.000 0.533 110 R N 1.146 121.685 120.500 0.064 0.000 2.215 110 R HA 0.417 4.757 4.340 -0.000 0.000 0.337 110 R C -2.795 173.575 176.300 0.117 0.000 1.010 110 R CA -1.795 54.354 56.100 0.082 0.000 0.871 110 R CB 1.319 31.666 30.300 0.078 0.000 1.134 110 R HN 0.111 nan 8.270 nan 0.000 0.477 111 P HA 0.027 nan 4.420 nan 0.000 0.276 111 P C -1.483 175.916 177.300 0.165 0.000 1.264 111 P CA 0.050 63.210 63.100 0.100 0.000 0.769 111 P CB 0.302 32.030 31.700 0.047 0.000 0.840 112 Y N 3.944 124.261 120.300 0.029 0.000 2.376 112 Y HA 0.481 5.031 4.550 -0.000 0.000 0.321 112 Y C -2.027 173.881 175.900 0.013 0.000 1.189 112 Y CA -1.105 57.009 58.100 0.022 0.000 1.069 112 Y CB 1.372 39.857 38.460 0.043 0.000 1.292 112 Y HN 0.201 nan 8.280 nan 0.000 0.430 113 L N 5.070 126.100 121.223 -0.323 0.000 2.356 113 L HA 0.713 5.053 4.340 -0.000 0.000 0.277 113 L C -1.110 175.593 176.870 -0.278 0.000 0.996 113 L CA -0.163 54.581 54.840 -0.160 0.000 0.822 113 L CB 2.014 44.007 42.059 -0.110 0.000 1.256 113 L HN 0.529 nan 8.230 nan 0.000 0.413 114 S N 5.237 120.819 115.700 -0.197 0.000 2.474 114 S HA 0.481 4.951 4.470 -0.000 0.000 0.320 114 S C -1.049 173.498 174.600 -0.088 0.000 1.067 114 S CA -0.396 57.674 58.200 -0.217 0.000 1.127 114 S CB -0.139 62.700 63.200 -0.603 0.000 0.971 114 S HN 0.468 nan 8.310 nan 0.000 0.472 115 F N 5.922 125.788 119.950 -0.141 0.000 2.361 115 F HA 0.537 5.064 4.527 -0.000 0.000 0.364 115 F C -0.072 175.690 175.800 -0.063 0.000 1.117 115 F CA -0.576 57.361 58.000 -0.103 0.000 1.071 115 F CB 0.756 39.703 39.000 -0.088 0.000 1.188 115 F HN 0.526 nan 8.300 nan 0.000 0.464 116 N N 6.123 124.593 118.700 -0.383 0.000 2.790 116 N HA 0.482 5.222 4.740 -0.000 0.000 0.256 116 N C -1.486 173.840 175.510 -0.306 0.000 1.409 116 N CA -0.251 52.678 53.050 -0.202 0.000 0.799 116 N CB 1.602 40.026 38.487 -0.106 0.000 1.170 116 N HN 0.559 nan 8.380 nan 0.000 0.507 117 A N 0.590 123.224 122.820 -0.309 0.000 2.497 117 A HA 0.449 4.769 4.320 -0.000 0.000 0.280 117 A C -0.639 176.952 177.584 0.013 0.000 1.065 117 A CA -0.560 51.341 52.037 -0.227 0.000 0.781 117 A CB 0.790 19.506 19.000 -0.473 0.000 1.289 117 A HN 0.140 nan 8.150 nan 0.000 0.415 118 S N 2.967 118.685 115.700 0.029 0.000 2.399 118 S HA 0.460 4.930 4.470 -0.000 0.000 0.301 118 S C 0.177 174.817 174.600 0.068 0.000 1.093 118 S CA -0.326 57.914 58.200 0.067 0.000 1.077 118 S CB -0.049 63.177 63.200 0.044 0.000 0.980 118 S HN 0.586 nan 8.310 nan 0.000 0.494 119 L N 2.276 123.558 121.223 0.098 0.000 2.417 119 L HA 0.236 4.576 4.340 -0.000 0.000 0.268 119 L C 1.395 178.302 176.870 0.061 0.000 1.158 119 L CA -0.414 54.481 54.840 0.092 0.000 0.819 119 L CB 0.640 42.775 42.059 0.127 0.000 1.112 119 L HN 0.549 nan 8.230 nan 0.000 0.458 120 S N 0.354 116.084 115.700 0.050 0.000 2.453 120 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 120 S C 0.454 175.065 174.600 0.019 0.000 1.005 120 S CA 0.929 59.148 58.200 0.032 0.000 0.949 120 S CB -0.036 63.181 63.200 0.027 0.000 0.774 120 S HN 0.437 nan 8.310 nan 0.000 0.510 121 K N 0.529 120.939 120.400 0.016 0.000 2.443 121 K HA 0.361 4.681 4.320 -0.000 0.000 0.251 121 K C 0.149 176.745 176.600 -0.006 0.000 0.972 121 K CA -0.450 55.837 56.287 -0.000 0.000 0.833 121 K CB 1.290 33.784 32.500 -0.010 0.000 1.317 121 K HN -0.024 nan 8.250 nan 0.000 0.441 122 E N 0.964 121.153 120.200 -0.018 0.000 2.285 122 E HA -0.021 4.328 4.350 -0.000 0.000 0.194 122 E C -0.270 176.297 176.600 -0.055 0.000 0.997 122 E CA 0.962 57.343 56.400 -0.031 0.000 0.845 122 E CB 0.395 30.076 29.700 -0.032 0.000 0.782 122 E HN 0.220 nan 8.360 nan 0.000 0.491 123 K N 0.631 121.000 120.400 -0.052 0.000 2.469 123 K HA 0.348 4.668 4.320 -0.000 0.000 0.254 123 K C -1.076 175.479 176.600 -0.075 0.000 0.939 123 K CA -0.659 55.587 56.287 -0.068 0.000 0.812 123 K CB 3.079 35.546 32.500 -0.056 0.000 1.301 123 K HN -0.165 nan 8.250 nan 0.000 0.433 124 V N -0.388 119.452 119.914 -0.123 0.000 2.378 124 V HA 0.685 4.805 4.120 -0.000 0.000 0.288 124 V C 0.691 176.704 176.094 -0.135 0.000 1.016 124 V CA 0.018 62.208 62.300 -0.182 0.000 0.840 124 V CB 0.218 31.779 31.823 -0.438 0.000 0.994 124 V HN 1.062 nan 8.190 nan 0.000 0.431 125 G N 4.522 113.292 108.800 -0.051 0.000 2.665 125 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.326 125 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.326 125 G C 0.949 175.852 174.900 0.005 0.000 1.231 125 G CA 1.140 46.237 45.100 -0.004 0.000 0.992 125 G HN 1.461 nan 8.290 nan 0.000 0.549 126 T N 0.167 114.746 114.554 0.042 0.000 3.069 126 T HA 0.425 4.775 4.350 -0.000 0.000 0.252 126 T C 0.366 175.106 174.700 0.067 0.000 1.053 126 T CA 0.505 62.632 62.100 0.045 0.000 0.964 126 T CB -0.243 68.659 68.868 0.056 0.000 1.005 126 T HN 0.428 nan 8.240 nan 0.000 0.532 127 F N 3.100 122.983 119.950 -0.110 0.000 2.445 127 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 127 F C -0.123 175.594 175.800 -0.138 0.000 1.101 127 F CA -1.528 56.397 58.000 -0.125 0.000 1.177 127 F CB 0.474 39.344 39.000 -0.215 0.000 1.110 127 F HN -0.029 nan 8.300 nan 0.000 0.522 128 D N 4.622 124.663 120.400 -0.598 0.000 2.363 128 D HA -0.021 4.619 4.640 -0.000 0.000 0.263 128 D C 1.257 177.210 176.300 -0.579 0.000 1.258 128 D CA 0.370 54.085 54.000 -0.475 0.000 0.907 128 D CB 1.511 42.090 40.800 -0.368 0.000 1.107 128 D HN 0.652 nan 8.370 nan 0.000 0.495 129 T N 2.086 116.497 114.554 -0.239 0.000 2.915 129 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 129 T C 1.641 176.317 174.700 -0.040 0.000 1.071 129 T CA 1.132 63.197 62.100 -0.058 0.000 1.132 129 T CB 0.069 68.934 68.868 -0.004 0.000 0.878 129 T HN 0.578 nan 8.240 nan 0.000 0.479 130 E N 0.734 120.873 120.200 -0.103 0.000 2.331 130 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 130 E C 1.899 178.419 176.600 -0.134 0.000 1.008 130 E CA 0.820 57.166 56.400 -0.090 0.000 0.843 130 E CB -0.506 29.147 29.700 -0.079 0.000 0.761 130 E HN 0.478 nan 8.360 nan 0.000 0.507 131 L N 0.764 121.862 121.223 -0.208 0.000 2.291 131 L HA -0.090 4.250 4.340 -0.000 0.000 0.214 131 L C 2.367 179.246 176.870 0.016 0.000 1.120 131 L CA 0.205 54.922 54.840 -0.205 0.000 0.799 131 L CB -0.134 41.671 42.059 -0.423 0.000 0.925 131 L HN 0.087 nan 8.230 nan 0.000 0.446 132 V N 0.169 120.177 119.914 0.158 0.000 2.287 132 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 132 V C 2.480 178.646 176.094 0.119 0.000 1.053 132 V CA 2.205 64.697 62.300 0.319 0.000 1.027 132 V CB -0.428 31.684 31.823 0.482 0.000 0.646 132 V HN 0.520 nan 8.190 nan 0.000 0.447 133 E N -0.257 119.786 120.200 -0.262 0.000 2.106 133 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 133 E C 2.209 178.590 176.600 -0.364 0.000 0.984 133 E CA 1.134 57.064 56.400 -0.783 0.000 0.806 133 E CB 0.006 29.007 29.700 -1.164 0.000 0.750 133 E HN 0.566 nan 8.360 nan 0.000 0.458 134 E N 0.195 120.249 120.200 -0.243 0.000 2.118 134 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 134 E C 1.790 178.287 176.600 -0.172 0.000 0.992 134 E CA 0.818 57.092 56.400 -0.209 0.000 0.804 134 E CB -0.485 29.045 29.700 -0.284 0.000 0.741 134 E HN 0.358 nan 8.360 nan 0.000 0.458 135 F N 0.554 120.342 119.950 -0.269 0.000 2.113 135 F HA -0.160 4.367 4.527 -0.000 0.000 0.297 135 F C 2.025 177.553 175.800 -0.454 0.000 1.103 135 F CA 1.134 58.926 58.000 -0.347 0.000 1.248 135 F CB -0.335 38.440 39.000 -0.375 0.000 0.999 135 F HN -0.130 nan 8.300 nan 0.000 0.475 136 F N 0.594 120.380 119.950 -0.273 0.000 2.186 136 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 136 F C 2.682 178.251 175.800 -0.385 0.000 1.090 136 F CA 1.636 59.374 58.000 -0.437 0.000 1.307 136 F CB -0.936 37.884 39.000 -0.300 0.000 1.019 136 F HN -0.108 nan 8.300 nan 0.000 0.489 137 R N 0.441 120.843 120.500 -0.163 0.000 2.073 137 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 137 R C 2.385 178.564 176.300 -0.202 0.000 1.134 137 R CA 1.389 57.389 56.100 -0.167 0.000 0.952 137 R CB -0.526 29.673 30.300 -0.168 0.000 0.850 137 R HN 0.223 nan 8.270 nan 0.000 0.433 138 A N 0.100 122.758 122.820 -0.271 0.000 1.883 138 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 138 A C 2.266 179.667 177.584 -0.306 0.000 1.186 138 A CA 1.786 53.662 52.037 -0.268 0.000 0.624 138 A CB -0.652 18.176 19.000 -0.287 0.000 0.822 138 A HN 0.235 nan 8.150 nan 0.000 0.444 139 V N -0.656 118.971 119.914 -0.478 0.000 2.270 139 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 139 V C 2.568 178.567 176.094 -0.159 0.000 1.043 139 V CA 1.994 64.055 62.300 -0.398 0.000 1.014 139 V CB -0.807 30.643 31.823 -0.622 0.000 0.645 139 V HN 0.357 nan 8.190 nan 0.000 0.447 140 V N -0.169 119.677 119.914 -0.114 0.000 2.343 140 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 140 V C 2.283 178.375 176.094 -0.003 0.000 1.051 140 V CA 1.690 63.999 62.300 0.017 0.000 1.036 140 V CB -0.425 31.423 31.823 0.041 0.000 0.654 140 V HN 0.381 nan 8.190 nan 0.000 0.451 141 I N 0.375 120.914 120.570 -0.052 0.000 2.286 141 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 141 I C 2.192 178.287 176.117 -0.036 0.000 1.104 141 I CA 1.456 62.731 61.300 -0.042 0.000 1.397 141 I CB -1.344 36.615 38.000 -0.068 0.000 1.072 141 I HN 0.409 nan 8.210 nan 0.000 0.417 142 N N 1.092 119.756 118.700 -0.060 0.000 2.354 142 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 142 N C 1.739 177.224 175.510 -0.042 0.000 1.021 142 N CA 1.101 54.118 53.050 -0.053 0.000 0.887 142 N CB 0.193 38.637 38.487 -0.073 0.000 0.974 142 N HN 0.268 nan 8.380 nan 0.000 0.437 143 A N 1.052 123.851 122.820 -0.034 0.000 2.206 143 A HA 0.017 4.337 4.320 -0.000 0.000 0.211 143 A C 0.598 178.178 177.584 -0.008 0.000 1.158 143 A CA 0.076 52.101 52.037 -0.020 0.000 0.761 143 A CB -0.187 18.820 19.000 0.011 0.000 0.801 143 A HN 0.283 nan 8.150 nan 0.000 0.473 144 R N -1.553 118.950 120.500 0.006 0.000 3.422 144 R HA -0.161 4.179 4.340 -0.000 0.000 0.267 144 R C -1.003 175.322 176.300 0.041 0.000 1.074 144 R CA 0.660 56.774 56.100 0.024 0.000 0.718 144 R CB -2.475 27.835 30.300 0.016 0.000 1.157 144 R HN 0.516 nan 8.270 nan 0.000 0.440 145 L N -0.092 121.168 121.223 0.062 0.000 2.360 145 L HA 0.406 4.746 4.340 -0.000 0.000 0.271 145 L C 0.876 177.827 176.870 0.135 0.000 1.057 145 L CA -0.647 54.246 54.840 0.089 0.000 0.803 145 L CB 1.611 43.745 42.059 0.126 0.000 1.207 145 L HN -0.067 nan 8.230 nan 0.000 0.445 146 T N 0.728 115.373 114.554 0.151 0.000 2.744 146 T HA 0.434 4.784 4.350 -0.000 0.000 0.291 146 T C -0.195 174.653 174.700 0.248 0.000 0.957 146 T CA -0.299 61.936 62.100 0.224 0.000 1.002 146 T CB 0.963 69.948 68.868 0.196 0.000 0.919 146 T HN 0.553 nan 8.240 nan 0.000 0.468 147 T N 3.663 118.389 114.554 0.287 0.000 2.921 147 T HA 0.350 4.700 4.350 -0.000 0.000 0.297 147 T C -0.913 173.934 174.700 0.245 0.000 1.013 147 T CA -0.665 61.597 62.100 0.271 0.000 0.990 147 T CB 0.945 69.978 68.868 0.274 0.000 1.023 147 T HN 0.565 nan 8.240 nan 0.000 0.447 148 H N 2.789 121.913 119.070 0.091 0.000 2.511 148 H HA 0.471 5.027 4.556 -0.000 0.000 0.328 148 H C -0.527 174.773 175.328 -0.046 0.000 1.044 148 H CA -0.498 55.574 56.048 0.040 0.000 1.212 148 H CB 1.504 31.283 29.762 0.029 0.000 1.428 148 H HN 0.394 nan 8.280 nan 0.000 0.483 149 I N 3.842 124.372 120.570 -0.067 0.000 2.378 149 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 149 I C -0.311 175.635 176.117 -0.285 0.000 0.992 149 I CA -0.314 60.848 61.300 -0.231 0.000 1.154 149 I CB 1.479 39.230 38.000 -0.415 0.000 1.315 149 I HN 0.468 nan 8.210 nan 0.000 0.448 150 D N 7.383 127.641 120.400 -0.235 0.000 2.696 150 D HA 0.316 4.956 4.640 -0.000 0.000 0.251 150 D C -0.727 175.467 176.300 -0.178 0.000 1.188 150 D CA -0.339 53.547 54.000 -0.189 0.000 0.876 150 D CB 3.119 43.857 40.800 -0.105 0.000 1.334 150 D HN 0.323 nan 8.370 nan 0.000 0.540 151 L N 4.026 125.149 121.223 -0.168 0.000 2.295 151 L HA 0.277 4.617 4.340 -0.000 0.000 0.288 151 L C 1.432 178.278 176.870 -0.040 0.000 1.079 151 L CA -0.264 54.519 54.840 -0.095 0.000 0.830 151 L CB 0.721 42.728 42.059 -0.087 0.000 1.200 151 L HN 0.433 nan 8.230 nan 0.000 0.438 152 I N 3.819 124.386 120.570 -0.005 0.000 2.286 152 I HA -0.122 4.048 4.170 -0.000 0.000 0.245 152 I C 0.951 177.087 176.117 0.033 0.000 1.104 152 I CA 0.911 62.230 61.300 0.031 0.000 1.397 152 I CB -0.044 38.008 38.000 0.087 0.000 1.072 152 I HN 0.627 nan 8.210 nan 0.000 0.417 153 R N -0.372 120.150 120.500 0.037 0.000 2.680 153 R HA 0.702 5.041 4.340 -0.000 0.000 0.269 153 R C -0.702 175.626 176.300 0.047 0.000 1.026 153 R CA -0.783 55.340 56.100 0.038 0.000 0.889 153 R CB 1.288 31.613 30.300 0.042 0.000 1.241 153 R HN -0.053 nan 8.270 nan 0.000 0.463 154 G N -1.127 107.703 108.800 0.049 0.000 3.085 154 G HA2 0.680 4.640 3.960 -0.000 0.000 0.264 154 G HA3 0.680 4.640 3.960 -0.000 0.000 0.264 154 G C -0.069 174.871 174.900 0.067 0.000 1.206 154 G CA -0.269 44.871 45.100 0.067 0.000 0.809 154 G HN 0.999 nan 8.290 nan 0.000 0.592 155 G N -0.799 108.041 108.800 0.067 0.000 4.373 155 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.195 155 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.195 155 G C -0.044 174.876 174.900 0.032 0.000 1.377 155 G CA 0.392 45.522 45.100 0.050 0.000 0.858 155 G HN 0.805 nan 8.290 nan 0.000 0.307 156 N N 1.270 119.991 118.700 0.035 0.000 2.408 156 N HA 0.388 5.128 4.740 -0.000 0.000 0.280 156 N C 1.044 176.565 175.510 0.018 0.000 1.002 156 N CA 0.418 53.435 53.050 -0.054 0.000 0.907 156 N CB 1.744 40.043 38.487 -0.313 0.000 1.161 156 N HN 0.096 nan 8.380 nan 0.000 0.488 157 T N 2.011 116.579 114.554 0.023 0.000 2.821 157 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 157 T C 1.459 176.234 174.700 0.125 0.000 1.046 157 T CA 1.252 63.393 62.100 0.068 0.000 1.139 157 T CB -0.377 68.509 68.868 0.031 0.000 0.871 157 T HN 0.688 nan 8.240 nan 0.000 0.454 158 H N 0.448 119.528 119.070 0.017 0.000 2.321 158 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 158 H C 2.208 177.686 175.328 0.250 0.000 1.087 158 H CA 1.835 57.958 56.048 0.124 0.000 1.319 158 H CB -0.132 29.663 29.762 0.056 0.000 1.379 158 H HN 0.586 nan 8.280 nan 0.000 0.501 159 H N -0.464 118.779 119.070 0.288 0.000 2.387 159 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 159 H C 2.177 177.601 175.328 0.159 0.000 1.090 159 H CA 0.971 57.142 56.048 0.204 0.000 1.332 159 H CB 0.209 30.051 29.762 0.134 0.000 1.386 159 H HN 0.556 nan 8.280 nan 0.000 0.516 160 E N 0.735 121.098 120.200 0.272 0.000 2.031 160 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 160 E C 2.214 178.942 176.600 0.212 0.000 0.994 160 E CA 1.138 57.652 56.400 0.190 0.000 0.800 160 E CB 0.033 29.821 29.700 0.147 0.000 0.752 160 E HN 0.432 nan 8.360 nan 0.000 0.447 161 I N 0.919 121.651 120.570 0.269 0.000 2.226 161 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 161 I C 2.625 178.996 176.117 0.423 0.000 1.100 161 I CA 1.201 62.736 61.300 0.393 0.000 1.374 161 I CB -0.216 38.070 38.000 0.477 0.000 1.057 161 I HN 0.147 nan 8.210 nan 0.000 0.413 162 E N 1.360 121.731 120.200 0.286 0.000 2.051 162 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 162 E C 2.287 179.014 176.600 0.212 0.000 0.991 162 E CA 1.447 57.979 56.400 0.220 0.000 0.799 162 E CB -0.086 29.722 29.700 0.181 0.000 0.748 162 E HN 0.453 nan 8.360 nan 0.000 0.449 163 A N 0.915 123.836 122.820 0.168 0.000 1.908 163 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 163 A C 2.196 179.836 177.584 0.094 0.000 1.181 163 A CA 1.621 53.718 52.037 0.100 0.000 0.627 163 A CB -0.719 18.329 19.000 0.079 0.000 0.818 163 A HN 0.380 nan 8.150 nan 0.000 0.445 164 I N -2.143 118.495 120.570 0.113 0.000 2.179 164 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 164 I C 2.304 178.465 176.117 0.073 0.000 1.088 164 I CA 1.413 62.716 61.300 0.005 0.000 1.357 164 I CB -0.383 37.580 38.000 -0.062 0.000 1.051 164 I HN 0.315 nan 8.210 nan 0.000 0.409 165 F N 1.301 121.394 119.950 0.239 0.000 2.134 165 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 165 F C 2.520 178.488 175.800 0.281 0.000 1.097 165 F CA 1.615 59.851 58.000 0.394 0.000 1.264 165 F CB -0.375 38.801 39.000 0.293 0.000 1.001 165 F HN -0.109 nan 8.300 nan 0.000 0.479 166 K N -0.128 120.428 120.400 0.262 0.000 2.026 166 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 166 K C 2.328 178.935 176.600 0.011 0.000 1.048 166 K CA 1.329 57.592 56.287 -0.039 0.000 0.929 166 K CB -0.565 31.787 32.500 -0.246 0.000 0.713 166 K HN 0.238 nan 8.250 nan 0.000 0.439 167 A N 1.109 123.958 122.820 0.047 0.000 1.898 167 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 167 A C 2.022 179.644 177.584 0.064 0.000 1.181 167 A CA 1.197 53.249 52.037 0.025 0.000 0.620 167 A CB -0.716 18.270 19.000 -0.023 0.000 0.819 167 A HN 0.365 nan 8.150 nan 0.000 0.442 168 F N 1.559 121.499 119.950 -0.017 0.000 2.095 168 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 168 F C 2.528 178.415 175.800 0.144 0.000 1.104 168 F CA 1.965 59.981 58.000 0.026 0.000 1.232 168 F CB -0.419 38.579 39.000 -0.003 0.000 0.987 168 F HN 0.203 nan 8.300 nan 0.000 0.475 169 S N 0.800 116.650 115.700 0.251 0.000 2.359 169 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 169 S C 2.051 176.605 174.600 -0.078 0.000 1.035 169 S CA 1.386 59.642 58.200 0.094 0.000 1.018 169 S CB -0.412 62.933 63.200 0.243 0.000 0.876 169 S HN 0.396 nan 8.310 nan 0.000 0.448 170 R N 1.098 121.602 120.500 0.006 0.000 2.066 170 R HA 0.019 4.359 4.340 -0.000 0.000 0.232 170 R C 2.667 178.927 176.300 -0.067 0.000 1.131 170 R CA 1.231 57.332 56.100 0.001 0.000 0.955 170 R CB -0.651 29.683 30.300 0.057 0.000 0.851 170 R HN 0.428 nan 8.270 nan 0.000 0.432 171 A N 1.490 124.248 122.820 -0.103 0.000 1.908 171 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 171 A C 2.133 179.601 177.584 -0.192 0.000 1.181 171 A CA 1.176 53.139 52.037 -0.122 0.000 0.627 171 A CB -0.537 18.390 19.000 -0.122 0.000 0.818 171 A HN 0.234 nan 8.150 nan 0.000 0.445 172 L N 0.142 121.152 121.223 -0.355 0.000 1.994 172 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 172 L C 2.458 179.196 176.870 -0.219 0.000 1.071 172 L CA 2.502 57.125 54.840 -0.362 0.000 0.745 172 L CB -1.229 40.509 42.059 -0.535 0.000 0.892 172 L HN 0.319 nan 8.230 nan 0.000 0.431 173 G N -0.098 108.585 108.800 -0.194 0.000 2.529 173 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.219 173 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.219 173 G C 1.662 176.507 174.900 -0.092 0.000 1.177 173 G CA 1.498 46.513 45.100 -0.141 0.000 0.773 173 G HN 0.498 nan 8.290 nan 0.000 0.573 174 I N 1.427 121.956 120.570 -0.069 0.000 2.163 174 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 174 I C 3.297 179.407 176.117 -0.012 0.000 1.085 174 I CA 1.205 62.490 61.300 -0.025 0.000 1.347 174 I CB -0.213 37.785 38.000 -0.003 0.000 1.044 174 I HN 0.259 nan 8.210 nan 0.000 0.408 175 A N 0.361 123.155 122.820 -0.043 0.000 1.972 175 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 175 A C 2.199 179.745 177.584 -0.063 0.000 1.169 175 A CA 1.331 53.346 52.037 -0.038 0.000 0.635 175 A CB -0.773 18.169 19.000 -0.096 0.000 0.810 175 A HN 0.435 nan 8.150 nan 0.000 0.446 176 L N 0.087 121.233 121.223 -0.127 0.000 2.552 176 L HA -0.005 4.335 4.340 -0.000 0.000 0.227 176 L C 0.400 177.264 176.870 -0.011 0.000 1.146 176 L CA -0.059 54.681 54.840 -0.167 0.000 0.858 176 L CB -0.527 41.427 42.059 -0.175 0.000 0.969 176 L HN 0.143 nan 8.230 nan 0.000 0.451 177 T N 1.698 116.270 114.554 0.030 0.000 2.829 177 T HA 0.220 4.570 4.350 -0.000 0.000 0.293 177 T C 0.642 175.418 174.700 0.126 0.000 0.970 177 T CA -0.298 61.837 62.100 0.058 0.000 1.168 177 T CB 0.749 69.641 68.868 0.041 0.000 0.911 177 T HN 0.297 nan 8.240 nan 0.000 0.535 178 A N 4.117 127.005 122.820 0.112 0.000 2.531 178 A HA 0.428 4.748 4.320 -0.000 0.000 0.236 178 A C 0.895 178.540 177.584 0.103 0.000 1.062 178 A CA -0.049 52.070 52.037 0.136 0.000 0.760 178 A CB 0.214 19.275 19.000 0.102 0.000 0.995 178 A HN 0.769 nan 8.150 nan 0.000 0.501 179 T N 0.000 114.616 114.554 0.104 0.000 3.816 179 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 179 T CA 0.000 62.123 62.100 0.039 0.000 1.349 179 T CB 0.000 68.880 68.868 0.021 0.000 0.612 179 T HN 0.000 nan 8.240 nan 0.000 0.658