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 1uut_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATFYEVIVR VPFDVEEHLP GISDSFVDWV TGQIWELPPE SDLNLTLVEQ DATA SEQUENCE PQLTVADRIR RVFLYEWNKF SKQESKFFVQ FEKGSEYFHL HTLVETSGIS DATA SEQUENCE SMVLGRYVSQ IRAQLVKVVF QGIEPQINDW VAITKVKKGG ANKVVDSGYI DATA SEQUENCE PAYLLPKVQP ELQWAWTNLD EYKLAALNLE ERKRLVAQFL AESSQ 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 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.652 32.600 0.086 0.000 1.302 2 A N 0.834 123.663 122.820 0.014 0.000 2.256 2 A HA 0.972 5.296 4.320 0.006 0.000 0.318 2 A C -0.196 177.276 177.584 -0.188 0.000 1.103 2 A CA -0.284 51.675 52.037 -0.129 0.000 0.860 2 A CB 0.900 19.762 19.000 -0.229 0.000 1.182 2 A HN 0.776 nan 8.150 nan 0.000 0.501 3 T N -1.996 112.331 114.554 -0.378 0.000 2.907 3 T HA 0.782 5.136 4.350 0.006 0.000 0.292 3 T C -0.872 173.472 174.700 -0.593 0.000 1.043 3 T CA -0.430 61.495 62.100 -0.291 0.000 1.003 3 T CB 0.989 69.753 68.868 -0.175 0.000 1.084 3 T HN 0.362 nan 8.240 nan 0.000 0.483 4 F N -0.110 119.764 119.950 -0.125 0.000 2.588 4 F HA 0.622 5.152 4.527 0.005 0.000 0.314 4 F C -0.536 175.171 175.800 -0.156 0.000 1.069 4 F CA -1.241 56.686 58.000 -0.121 0.000 0.931 4 F CB 1.672 40.645 39.000 -0.045 0.000 1.260 4 F HN 0.612 nan 8.300 nan 0.000 0.465 5 Y N 0.150 120.586 120.300 0.227 0.000 2.488 5 Y HA 0.509 5.062 4.550 0.006 0.000 0.325 5 Y C -0.190 175.749 175.900 0.066 0.000 1.204 5 Y CA -0.822 57.365 58.100 0.144 0.000 1.229 5 Y CB 1.798 40.404 38.460 0.243 0.000 1.274 5 Y HN 0.517 nan 8.280 nan 0.000 0.493 6 E N 1.078 121.391 120.200 0.188 0.000 2.256 6 E HA 0.589 4.943 4.350 0.006 0.000 0.268 6 E C -2.118 174.507 176.600 0.041 0.000 0.877 6 E CA -0.646 55.782 56.400 0.046 0.000 0.757 6 E CB 1.904 31.559 29.700 -0.074 0.000 1.183 6 E HN 0.409 nan 8.360 nan 0.000 0.418 7 V N 5.722 125.629 119.914 -0.012 0.000 2.487 7 V HA 0.439 4.563 4.120 0.006 0.000 0.298 7 V C -0.196 175.832 176.094 -0.110 0.000 1.028 7 V CA -0.677 61.606 62.300 -0.028 0.000 0.860 7 V CB 1.619 33.471 31.823 0.048 0.000 0.991 7 V HN 0.663 nan 8.190 nan 0.000 0.427 8 I N 4.799 125.301 120.570 -0.114 0.000 2.330 8 I HA 0.440 4.613 4.170 0.006 0.000 0.289 8 I C -0.603 175.459 176.117 -0.091 0.000 1.001 8 I CA -0.705 60.504 61.300 -0.151 0.000 1.193 8 I CB 1.850 39.708 38.000 -0.237 0.000 1.345 8 I HN 0.280 nan 8.210 nan 0.000 0.461 9 V N 7.098 127.004 119.914 -0.013 0.000 2.347 9 V HA 0.358 4.482 4.120 0.006 0.000 0.280 9 V C 0.305 176.544 176.094 0.241 0.000 1.021 9 V CA -0.737 61.605 62.300 0.070 0.000 0.847 9 V CB 1.349 33.227 31.823 0.092 0.000 0.990 9 V HN 0.648 nan 8.190 nan 0.000 0.444 10 R N 3.504 124.155 120.500 0.251 0.000 2.248 10 R HA 0.390 4.734 4.340 0.006 0.000 0.337 10 R C -0.665 175.883 176.300 0.413 0.000 1.085 10 R CA -0.336 55.938 56.100 0.290 0.000 0.934 10 R CB 1.026 31.326 30.300 -0.000 0.000 1.034 10 R HN 0.551 nan 8.270 nan 0.000 0.465 11 V N 6.670 126.887 119.914 0.505 0.000 2.488 11 V HA 0.116 4.240 4.120 0.006 0.000 0.277 11 V C -1.847 174.462 176.094 0.358 0.000 1.046 11 V CA -1.880 60.700 62.300 0.467 0.000 0.986 11 V CB 1.065 33.212 31.823 0.541 0.000 0.989 11 V HN 0.570 nan 8.190 nan 0.000 0.475 12 P HA 0.010 nan 4.420 nan 0.000 0.262 12 P C -0.087 177.342 177.300 0.215 0.000 1.182 12 P CA 0.481 63.556 63.100 -0.041 0.000 0.761 12 P CB 0.080 31.684 31.700 -0.161 0.000 0.795 13 F N 0.155 120.297 119.950 0.320 0.000 2.781 13 F HA 0.475 5.006 4.527 0.006 0.000 0.322 13 F C -0.258 175.621 175.800 0.130 0.000 1.108 13 F CA -0.418 57.644 58.000 0.103 0.000 1.179 13 F CB 0.428 39.393 39.000 -0.057 0.000 1.072 13 F HN 0.057 nan 8.300 nan 0.000 0.545 14 D N 1.411 121.782 120.400 -0.049 0.000 2.319 14 D HA 0.067 4.711 4.640 0.006 0.000 0.237 14 D C 0.656 176.789 176.300 -0.277 0.000 1.353 14 D CA 0.017 53.878 54.000 -0.231 0.000 0.992 14 D CB 1.928 42.410 40.800 -0.530 0.000 1.368 14 D HN 0.028 nan 8.370 nan 0.000 0.564 15 V N 3.929 123.796 119.914 -0.079 0.000 2.324 15 V HA -0.204 3.920 4.120 0.006 0.000 0.250 15 V C 2.001 178.007 176.094 -0.147 0.000 1.060 15 V CA 2.786 65.045 62.300 -0.070 0.000 1.042 15 V CB -0.123 31.742 31.823 0.071 0.000 0.650 15 V HN 0.662 nan 8.190 nan 0.000 0.450 16 E N -0.833 119.285 120.200 -0.137 0.000 2.110 16 E HA -0.298 4.056 4.350 0.006 0.000 0.193 16 E C 2.114 178.600 176.600 -0.191 0.000 0.988 16 E CA 1.736 58.055 56.400 -0.134 0.000 0.804 16 E CB -0.087 29.554 29.700 -0.098 0.000 0.745 16 E HN 0.729 nan 8.360 nan 0.000 0.458 17 E N -0.747 119.264 120.200 -0.316 0.000 2.122 17 E HA -0.071 4.283 4.350 0.006 0.000 0.190 17 E C 1.492 177.885 176.600 -0.344 0.000 0.977 17 E CA 1.385 57.557 56.400 -0.380 0.000 0.820 17 E CB 0.038 29.392 29.700 -0.577 0.000 0.770 17 E HN 0.489 nan 8.360 nan 0.000 0.462 18 H N -1.543 117.375 119.070 -0.253 0.000 2.516 18 H HA 0.301 4.861 4.556 0.006 0.000 0.284 18 H C 0.264 175.377 175.328 -0.359 0.000 0.999 18 H CA 0.270 56.126 56.048 -0.321 0.000 1.303 18 H CB 0.827 30.349 29.762 -0.399 0.000 1.452 18 H HN -0.028 nan 8.280 nan 0.000 0.530 19 L N 3.097 124.181 121.223 -0.231 0.000 2.839 19 L HA 0.283 4.627 4.340 0.006 0.000 0.259 19 L C -2.513 174.230 176.870 -0.211 0.000 1.369 19 L CA -1.790 52.872 54.840 -0.297 0.000 0.845 19 L CB 0.877 42.667 42.059 -0.447 0.000 1.181 19 L HN -0.039 nan 8.230 nan 0.000 0.529 20 P HA -0.007 nan 4.420 nan 0.000 0.261 20 P C 0.979 178.223 177.300 -0.095 0.000 1.183 20 P CA 1.139 64.170 63.100 -0.115 0.000 0.761 20 P CB 1.138 32.779 31.700 -0.098 0.000 0.785 21 G N 3.049 111.806 108.800 -0.070 0.000 2.162 21 G HA2 -0.306 3.658 3.960 0.006 0.000 0.260 21 G HA3 -0.306 3.658 3.960 0.006 0.000 0.260 21 G C 0.246 175.119 174.900 -0.044 0.000 0.976 21 G CA 0.001 45.072 45.100 -0.048 0.000 0.655 21 G HN 0.618 nan 8.290 nan 0.000 0.533 22 I N 1.582 122.108 120.570 -0.072 0.000 2.813 22 I HA 0.371 4.544 4.170 0.006 0.000 0.287 22 I C 1.335 177.462 176.117 0.016 0.000 1.196 22 I CA 0.455 61.716 61.300 -0.064 0.000 1.421 22 I CB 0.827 38.706 38.000 -0.202 0.000 1.365 22 I HN 0.298 nan 8.210 nan 0.000 0.591 23 S N 4.310 120.043 115.700 0.056 0.000 2.566 23 S HA -0.045 4.428 4.470 0.006 0.000 0.280 23 S C 0.944 175.629 174.600 0.141 0.000 1.343 23 S CA -0.222 58.030 58.200 0.087 0.000 1.036 23 S CB 0.629 63.881 63.200 0.087 0.000 0.866 23 S HN 0.719 nan 8.310 nan 0.000 0.526 24 D N 2.111 122.576 120.400 0.108 0.000 2.221 24 D HA -0.101 4.543 4.640 0.006 0.000 0.204 24 D C 2.176 178.564 176.300 0.147 0.000 0.982 24 D CA 1.680 55.749 54.000 0.115 0.000 0.857 24 D CB -0.561 40.282 40.800 0.073 0.000 0.934 24 D HN 0.693 nan 8.370 nan 0.000 0.475 25 S N -0.045 115.744 115.700 0.147 0.000 2.400 25 S HA -0.225 4.249 4.470 0.006 0.000 0.232 25 S C 1.996 176.740 174.600 0.240 0.000 1.025 25 S CA 0.561 58.852 58.200 0.152 0.000 0.993 25 S CB -0.842 62.425 63.200 0.112 0.000 0.808 25 S HN 0.328 nan 8.310 nan 0.000 0.478 26 F N 2.578 122.628 119.950 0.167 0.000 2.113 26 F HA -0.028 4.503 4.527 0.007 0.000 0.297 26 F C 2.265 178.202 175.800 0.228 0.000 1.103 26 F CA 1.277 59.446 58.000 0.282 0.000 1.248 26 F CB -0.462 38.678 39.000 0.234 0.000 0.999 26 F HN 0.050 nan 8.300 nan 0.000 0.475 27 V N 0.698 120.772 119.914 0.267 0.000 2.295 27 V HA -0.308 3.815 4.120 0.006 0.000 0.246 27 V C 2.089 178.183 176.094 -0.000 0.000 1.049 27 V CA 2.243 64.607 62.300 0.106 0.000 1.024 27 V CB -0.733 31.173 31.823 0.138 0.000 0.648 27 V HN 0.317 nan 8.190 nan 0.000 0.447 28 D N -1.127 119.307 120.400 0.057 0.000 2.123 28 D HA -0.221 4.423 4.640 0.006 0.000 0.196 28 D C 1.708 178.031 176.300 0.037 0.000 0.992 28 D CA 1.597 55.623 54.000 0.043 0.000 0.833 28 D CB -0.307 40.534 40.800 0.068 0.000 0.954 28 D HN 0.679 nan 8.370 nan 0.000 0.455 29 W N 2.554 123.781 121.300 -0.122 0.000 2.353 29 W HA -0.233 4.430 4.660 0.006 0.000 0.319 29 W C 2.275 178.683 176.519 -0.185 0.000 1.207 29 W CA 2.521 59.770 57.345 -0.161 0.000 1.291 29 W CB -0.896 28.441 29.460 -0.205 0.000 1.159 29 W HN -0.080 nan 8.180 nan 0.000 0.478 30 V N 0.718 120.107 119.914 -0.875 0.000 2.392 30 V HA -0.241 3.882 4.120 0.006 0.000 0.249 30 V C 2.022 177.837 176.094 -0.464 0.000 1.059 30 V CA 3.075 64.778 62.300 -0.995 0.000 1.051 30 V CB -2.018 29.227 31.823 -0.962 0.000 0.658 30 V HN 0.425 nan 8.190 nan 0.000 0.455 31 T N -2.426 111.967 114.554 -0.269 0.000 3.067 31 T HA 0.210 4.563 4.350 0.006 0.000 0.261 31 T C 1.798 176.442 174.700 -0.093 0.000 1.110 31 T CA 0.970 62.989 62.100 -0.136 0.000 1.113 31 T CB -0.167 68.657 68.868 -0.073 0.000 0.917 31 T HN 0.660 nan 8.240 nan 0.000 0.499 32 G N 0.251 108.990 108.800 -0.101 0.000 2.777 32 G HA2 0.117 4.080 3.960 0.006 0.000 0.211 32 G HA3 0.117 4.080 3.960 0.006 0.000 0.211 32 G C 0.512 175.381 174.900 -0.050 0.000 1.149 32 G CA -0.397 44.673 45.100 -0.050 0.000 0.785 32 G HN 0.599 nan 8.290 nan 0.000 0.536 33 Q N 0.696 120.447 119.800 -0.082 0.000 2.294 33 Q HA 0.460 4.804 4.340 0.006 0.000 0.257 33 Q C -0.661 175.306 176.000 -0.055 0.000 0.955 33 Q CA -0.408 55.339 55.803 -0.094 0.000 0.936 33 Q CB 0.639 29.303 28.738 -0.123 0.000 1.188 33 Q HN 0.185 nan 8.270 nan 0.000 0.420 34 I N 4.443 124.952 120.570 -0.101 0.000 2.331 34 I HA 0.236 4.410 4.170 0.006 0.000 0.292 34 I C -0.760 175.290 176.117 -0.112 0.000 0.998 34 I CA -0.569 60.715 61.300 -0.027 0.000 1.267 34 I CB 0.662 38.652 38.000 -0.015 0.000 1.386 34 I HN 0.599 nan 8.210 nan 0.000 0.476 35 W N 5.551 126.817 121.300 -0.057 0.000 2.496 35 W HA 0.436 5.101 4.660 0.009 0.000 0.327 35 W C -0.074 176.464 176.519 0.031 0.000 1.086 35 W CA -0.373 56.932 57.345 -0.067 0.000 1.222 35 W CB 1.122 30.458 29.460 -0.207 0.000 1.304 35 W HN 0.394 nan 8.180 nan 0.000 0.547 36 E N 2.249 122.625 120.200 0.294 0.000 2.293 36 E HA 0.585 4.938 4.350 0.006 0.000 0.270 36 E C -1.288 175.545 176.600 0.388 0.000 0.879 36 E CA -0.977 55.584 56.400 0.268 0.000 0.756 36 E CB 1.698 31.485 29.700 0.144 0.000 1.208 36 E HN 0.328 nan 8.360 nan 0.000 0.428 37 L N 2.789 124.197 121.223 0.310 0.000 2.380 37 L HA 0.344 4.688 4.340 0.006 0.000 0.273 37 L C -1.974 174.979 176.870 0.138 0.000 1.138 37 L CA -1.859 53.121 54.840 0.234 0.000 0.832 37 L CB 0.152 42.273 42.059 0.103 0.000 1.124 37 L HN 0.428 nan 8.230 nan 0.000 0.454 38 P HA 0.099 nan 4.420 nan 0.000 0.272 38 P C -1.922 175.394 177.300 0.027 0.000 1.230 38 P CA -1.108 62.031 63.100 0.066 0.000 0.788 38 P CB 0.103 31.829 31.700 0.045 0.000 0.949 39 P HA -0.179 nan 4.420 nan 0.000 0.218 39 P C 0.610 177.908 177.300 -0.003 0.000 1.148 39 P CA 1.558 64.666 63.100 0.014 0.000 0.822 39 P CB 0.139 31.850 31.700 0.017 0.000 0.784 40 E N 0.243 120.437 120.200 -0.010 0.000 2.268 40 E HA -0.027 4.327 4.350 0.006 0.000 0.195 40 E C 1.309 177.882 176.600 -0.045 0.000 0.995 40 E CA 0.283 56.670 56.400 -0.022 0.000 0.836 40 E CB -0.810 28.878 29.700 -0.020 0.000 0.763 40 E HN 0.152 nan 8.360 nan 0.000 0.491 41 S N 1.226 116.887 115.700 -0.065 0.000 2.572 41 S HA 0.051 4.525 4.470 0.006 0.000 0.279 41 S C 0.158 174.713 174.600 -0.075 0.000 1.341 41 S CA -0.194 57.942 58.200 -0.106 0.000 1.043 41 S CB 0.482 63.584 63.200 -0.163 0.000 0.887 41 S HN 0.280 nan 8.310 nan 0.000 0.516 42 D N 3.068 123.417 120.400 -0.084 0.000 2.571 42 D HA 0.199 4.843 4.640 0.006 0.000 0.239 42 D C 0.216 176.478 176.300 -0.064 0.000 1.267 42 D CA -0.247 53.718 54.000 -0.058 0.000 0.823 42 D CB -0.468 40.303 40.800 -0.048 0.000 1.056 42 D HN 0.366 nan 8.370 nan 0.000 0.494 43 L N 0.294 121.464 121.223 -0.089 0.000 2.466 43 L HA 0.243 4.587 4.340 0.006 0.000 0.257 43 L C 0.635 177.484 176.870 -0.035 0.000 1.189 43 L CA -0.633 54.157 54.840 -0.082 0.000 0.813 43 L CB 0.437 42.413 42.059 -0.138 0.000 1.118 43 L HN -0.026 nan 8.230 nan 0.000 0.471 44 N N 1.499 120.187 118.700 -0.019 0.000 2.500 44 N HA 0.075 4.819 4.740 0.006 0.000 0.236 44 N C 0.402 175.932 175.510 0.033 0.000 1.022 44 N CA -0.328 52.725 53.050 0.005 0.000 0.935 44 N CB 1.067 39.553 38.487 -0.002 0.000 1.147 44 N HN 0.515 nan 8.380 nan 0.000 0.512 45 L N 3.894 125.153 121.223 0.060 0.000 2.187 45 L HA -0.118 4.226 4.340 0.006 0.000 0.213 45 L C 2.153 179.075 176.870 0.086 0.000 1.100 45 L CA 2.057 56.961 54.840 0.107 0.000 0.765 45 L CB -0.953 41.185 42.059 0.132 0.000 0.904 45 L HN 0.768 nan 8.230 nan 0.000 0.437 46 T N -3.763 110.826 114.554 0.057 0.000 3.007 46 T HA -0.147 4.206 4.350 0.006 0.000 0.270 46 T C 1.696 176.420 174.700 0.041 0.000 1.107 46 T CA 1.248 63.376 62.100 0.046 0.000 1.118 46 T CB -0.548 68.340 68.868 0.033 0.000 0.889 46 T HN 0.411 nan 8.240 nan 0.000 0.506 47 L N 0.889 122.134 121.223 0.037 0.000 2.592 47 L HA 0.302 4.646 4.340 0.006 0.000 0.227 47 L C 0.209 177.103 176.870 0.041 0.000 1.127 47 L CA -0.270 54.585 54.840 0.025 0.000 0.884 47 L CB 0.202 42.263 42.059 0.003 0.000 1.065 47 L HN 0.151 nan 8.230 nan 0.000 0.457 48 V N 1.027 120.981 119.914 0.068 0.000 2.432 48 V HA 0.111 4.235 4.120 0.006 0.000 0.275 48 V C 0.295 176.425 176.094 0.060 0.000 1.043 48 V CA -0.658 61.692 62.300 0.083 0.000 0.925 48 V CB 1.313 33.217 31.823 0.135 0.000 0.985 48 V HN 0.129 nan 8.190 nan 0.000 0.466 49 E N 5.098 125.348 120.200 0.084 0.000 1.941 49 E HA 0.155 4.509 4.350 0.006 0.000 0.275 49 E C 0.594 177.180 176.600 -0.024 0.000 1.113 49 E CA -0.140 56.299 56.400 0.066 0.000 0.878 49 E CB 1.119 30.908 29.700 0.148 0.000 1.070 49 E HN 0.644 nan 8.360 nan 0.000 0.399 50 Q N 1.900 121.666 119.800 -0.057 0.000 2.061 50 Q HA -0.144 4.200 4.340 0.006 0.000 0.204 50 Q C -0.714 175.208 176.000 -0.129 0.000 0.984 50 Q CA 1.496 57.226 55.803 -0.122 0.000 0.846 50 Q CB -0.749 28.010 28.738 0.035 0.000 0.902 50 Q HN 0.343 nan 8.270 nan 0.000 0.421 51 P HA -0.158 nan 4.420 nan 0.000 0.216 51 P C 0.903 178.079 177.300 -0.208 0.000 1.153 51 P CA 1.276 64.265 63.100 -0.186 0.000 0.848 51 P CB 0.074 31.686 31.700 -0.146 0.000 0.787 52 Q N -1.028 118.685 119.800 -0.146 0.000 2.084 52 Q HA -0.130 4.214 4.340 0.006 0.000 0.202 52 Q C 2.031 177.983 176.000 -0.080 0.000 0.978 52 Q CA 1.066 56.812 55.803 -0.095 0.000 0.844 52 Q CB -1.224 27.359 28.738 -0.258 0.000 0.898 52 Q HN 0.142 nan 8.270 nan 0.000 0.426 53 L N 0.004 121.153 121.223 -0.124 0.000 2.083 53 L HA -0.138 4.206 4.340 0.006 0.000 0.209 53 L C 1.822 178.450 176.870 -0.402 0.000 1.083 53 L CA 1.962 56.555 54.840 -0.411 0.000 0.752 53 L CB -0.944 40.630 42.059 -0.808 0.000 0.899 53 L HN 0.174 nan 8.230 nan 0.000 0.433 54 T N -0.986 113.447 114.554 -0.200 0.000 2.720 54 T HA -0.165 4.189 4.350 0.006 0.000 0.268 54 T C 1.950 176.593 174.700 -0.095 0.000 1.037 54 T CA 1.751 63.873 62.100 0.036 0.000 1.144 54 T CB -0.352 68.412 68.868 -0.172 0.000 0.864 54 T HN 0.232 nan 8.240 nan 0.000 0.444 55 V N 1.596 121.368 119.914 -0.237 0.000 2.307 55 V HA -0.105 4.019 4.120 0.006 0.000 0.245 55 V C 2.895 178.983 176.094 -0.010 0.000 1.045 55 V CA 1.539 63.812 62.300 -0.045 0.000 1.024 55 V CB -1.249 30.617 31.823 0.071 0.000 0.651 55 V HN 0.510 nan 8.190 nan 0.000 0.449 56 A N 0.232 122.898 122.820 -0.257 0.000 1.908 56 A HA -0.325 3.999 4.320 0.006 0.000 0.218 56 A C 2.043 179.428 177.584 -0.332 0.000 1.181 56 A CA 2.370 54.133 52.037 -0.458 0.000 0.627 56 A CB -0.732 17.429 19.000 -1.398 0.000 0.818 56 A HN 0.594 nan 8.150 nan 0.000 0.445 57 D N -1.145 119.126 120.400 -0.215 0.000 2.144 57 D HA -0.150 4.494 4.640 0.006 0.000 0.200 57 D C 2.103 178.333 176.300 -0.115 0.000 0.978 57 D CA 1.294 55.180 54.000 -0.191 0.000 0.833 57 D CB -0.036 40.928 40.800 0.274 0.000 0.961 57 D HN 0.328 nan 8.370 nan 0.000 0.470 58 R N 0.292 120.819 120.500 0.044 0.000 2.075 58 R HA 0.036 4.380 4.340 0.006 0.000 0.232 58 R C 2.211 178.505 176.300 -0.010 0.000 1.126 58 R CA 1.182 57.322 56.100 0.068 0.000 0.963 58 R CB -0.700 29.762 30.300 0.270 0.000 0.858 58 R HN 0.270 nan 8.270 nan 0.000 0.435 59 I N 0.316 120.890 120.570 0.007 0.000 2.179 59 I HA -0.281 3.892 4.170 0.006 0.000 0.242 59 I C 2.705 178.817 176.117 -0.009 0.000 1.088 59 I CA 1.582 62.910 61.300 0.048 0.000 1.357 59 I CB -0.393 37.688 38.000 0.136 0.000 1.051 59 I HN 0.270 nan 8.210 nan 0.000 0.409 60 R N 1.273 121.662 120.500 -0.185 0.000 2.094 60 R HA -0.209 4.134 4.340 0.006 0.000 0.239 60 R C 2.488 178.661 176.300 -0.212 0.000 1.137 60 R CA 1.816 57.722 56.100 -0.323 0.000 0.943 60 R CB -0.189 29.684 30.300 -0.712 0.000 0.850 60 R HN 0.266 nan 8.270 nan 0.000 0.433 61 R N -0.259 120.117 120.500 -0.206 0.000 2.096 61 R HA -0.084 4.260 4.340 0.006 0.000 0.235 61 R C 2.329 178.630 176.300 0.002 0.000 1.127 61 R CA 1.506 57.535 56.100 -0.118 0.000 0.968 61 R CB -0.263 29.970 30.300 -0.111 0.000 0.861 61 R HN 0.140 nan 8.270 nan 0.000 0.440 62 V N 0.672 120.596 119.914 0.016 0.000 2.358 62 V HA -0.242 3.882 4.120 0.006 0.000 0.246 62 V C 1.899 178.087 176.094 0.157 0.000 1.047 62 V CA 1.714 64.055 62.300 0.069 0.000 1.035 62 V CB -0.540 31.301 31.823 0.031 0.000 0.658 62 V HN 0.220 nan 8.190 nan 0.000 0.452 63 F N 0.434 120.389 119.950 0.010 0.000 2.069 63 F HA -0.234 4.296 4.527 0.005 0.000 0.298 63 F C 2.112 177.957 175.800 0.075 0.000 1.113 63 F CA 1.924 59.951 58.000 0.044 0.000 1.214 63 F CB -0.147 38.840 39.000 -0.022 0.000 0.978 63 F HN 0.019 nan 8.300 nan 0.000 0.474 64 L N -1.060 120.343 121.223 0.301 0.000 2.093 64 L HA -0.230 4.113 4.340 0.006 0.000 0.208 64 L C 2.323 179.279 176.870 0.144 0.000 1.085 64 L CA 1.357 56.301 54.840 0.173 0.000 0.755 64 L CB -1.001 40.996 42.059 -0.104 0.000 0.904 64 L HN 0.292 nan 8.230 nan 0.000 0.435 65 Y N 1.165 121.468 120.300 0.005 0.000 2.145 65 Y HA -0.248 4.305 4.550 0.005 0.000 0.286 65 Y C 2.616 178.467 175.900 -0.083 0.000 1.145 65 Y CA 1.649 59.729 58.100 -0.033 0.000 1.148 65 Y CB 0.008 38.433 38.460 -0.058 0.000 0.981 65 Y HN 0.112 nan 8.280 nan 0.000 0.507 66 E N -0.311 119.808 120.200 -0.135 0.000 2.072 66 E HA -0.251 4.103 4.350 0.006 0.000 0.191 66 E C 2.128 178.485 176.600 -0.406 0.000 0.985 66 E CA 1.109 57.288 56.400 -0.370 0.000 0.801 66 E CB -1.083 28.483 29.700 -0.223 0.000 0.750 66 E HN 0.703 nan 8.360 nan 0.000 0.452 67 W N 2.443 123.553 121.300 -0.317 0.000 2.335 67 W HA -0.207 4.456 4.660 0.005 0.000 0.311 67 W C 1.470 177.919 176.519 -0.116 0.000 1.213 67 W CA 1.690 58.950 57.345 -0.141 0.000 1.274 67 W CB -0.518 28.895 29.460 -0.078 0.000 1.148 67 W HN 0.141 nan 8.180 nan 0.000 0.498 68 N N 0.050 118.821 118.700 0.118 0.000 2.205 68 N HA -0.197 4.547 4.740 0.006 0.000 0.186 68 N C 1.747 177.143 175.510 -0.190 0.000 1.015 68 N CA 1.377 54.444 53.050 0.027 0.000 0.862 68 N CB -0.265 38.241 38.487 0.031 0.000 0.986 68 N HN 0.155 nan 8.380 nan 0.000 0.429 69 K N 0.171 120.325 120.400 -0.411 0.000 2.148 69 K HA -0.069 4.254 4.320 0.006 0.000 0.204 69 K C 1.437 177.763 176.600 -0.456 0.000 1.050 69 K CA 0.897 56.892 56.287 -0.487 0.000 0.942 69 K CB -0.083 32.009 32.500 -0.680 0.000 0.724 69 K HN 0.236 nan 8.250 nan 0.000 0.446 70 F N 0.915 120.582 119.950 -0.472 0.000 2.149 70 F HA -0.172 4.359 4.527 0.008 0.000 0.294 70 F C 2.807 178.336 175.800 -0.452 0.000 1.095 70 F CA 0.976 58.583 58.000 -0.654 0.000 1.276 70 F CB -0.116 38.222 39.000 -1.103 0.000 1.023 70 F HN 0.050 nan 8.300 nan 0.000 0.480 71 S N -0.503 115.076 115.700 -0.202 0.000 2.461 71 S HA -0.072 4.402 4.470 0.006 0.000 0.228 71 S C 0.939 175.526 174.600 -0.022 0.000 1.005 71 S CA 0.647 58.792 58.200 -0.091 0.000 0.942 71 S CB -0.201 63.003 63.200 0.006 0.000 0.776 71 S HN 0.286 nan 8.310 nan 0.000 0.514 72 K N 0.769 121.139 120.400 -0.050 0.000 3.291 72 K HA -0.160 4.164 4.320 0.006 0.000 0.290 72 K C -0.124 176.480 176.600 0.006 0.000 1.235 72 K CA 1.369 57.635 56.287 -0.034 0.000 0.848 72 K CB -1.910 30.575 32.500 -0.025 0.000 1.295 72 K HN 0.961 nan 8.250 nan 0.000 0.497 73 Q N -2.069 117.754 119.800 0.039 0.000 2.687 73 Q HA 0.290 4.634 4.340 0.006 0.000 0.295 73 Q C -1.233 174.839 176.000 0.120 0.000 0.920 73 Q CA -1.195 54.651 55.803 0.072 0.000 0.766 73 Q CB 1.038 29.825 28.738 0.082 0.000 1.467 73 Q HN 0.103 nan 8.270 nan 0.000 0.415 74 E N 1.399 121.676 120.200 0.129 0.000 1.802 74 E HA 0.205 4.559 4.350 0.006 0.000 0.265 74 E C -0.846 175.889 176.600 0.225 0.000 1.168 74 E CA -0.101 56.404 56.400 0.176 0.000 1.033 74 E CB 0.407 30.199 29.700 0.153 0.000 1.095 74 E HN 0.493 nan 8.360 nan 0.000 0.436 75 S N 3.626 119.504 115.700 0.297 0.000 2.558 75 S HA 0.027 4.501 4.470 0.006 0.000 0.288 75 S C 0.157 174.965 174.600 0.346 0.000 1.318 75 S CA -0.216 58.184 58.200 0.334 0.000 1.056 75 S CB 0.572 64.068 63.200 0.492 0.000 0.853 75 S HN 0.355 nan 8.310 nan 0.000 0.505 76 K N 2.258 122.820 120.400 0.269 0.000 2.326 76 K HA 0.418 4.742 4.320 0.006 0.000 0.275 76 K C -0.246 176.616 176.600 0.436 0.000 1.018 76 K CA 0.044 56.492 56.287 0.267 0.000 0.962 76 K CB 0.130 32.778 32.500 0.246 0.000 0.953 76 K HN 0.608 nan 8.250 nan 0.000 0.475 77 F N -0.351 119.779 119.950 0.300 0.000 2.686 77 F HA 0.654 5.184 4.527 0.004 0.000 0.311 77 F C -1.633 174.312 175.800 0.241 0.000 1.128 77 F CA -1.669 56.479 58.000 0.247 0.000 0.946 77 F CB 1.175 40.236 39.000 0.101 0.000 1.336 77 F HN 0.301 nan 8.300 nan 0.000 0.457 78 F N 2.629 122.749 119.950 0.283 0.000 2.671 78 F HA 0.728 5.259 4.527 0.007 0.000 0.332 78 F C -1.970 174.000 175.800 0.283 0.000 1.189 78 F CA -0.745 57.362 58.000 0.179 0.000 0.988 78 F CB 1.678 40.626 39.000 -0.086 0.000 1.258 78 F HN 0.541 nan 8.300 nan 0.000 0.471 79 V N 5.736 125.768 119.914 0.196 0.000 2.495 79 V HA 0.504 4.628 4.120 0.006 0.000 0.298 79 V C -0.862 175.441 176.094 0.349 0.000 1.031 79 V CA -0.606 61.878 62.300 0.306 0.000 0.871 79 V CB 1.783 33.745 31.823 0.231 0.000 0.988 79 V HN 0.747 nan 8.190 nan 0.000 0.432 80 Q N 3.532 123.592 119.800 0.434 0.000 2.304 80 Q HA 0.502 4.846 4.340 0.006 0.000 0.270 80 Q C -1.746 174.549 176.000 0.491 0.000 1.035 80 Q CA -0.529 55.512 55.803 0.396 0.000 0.781 80 Q CB 2.058 31.001 28.738 0.342 0.000 1.261 80 Q HN 0.751 nan 8.270 nan 0.000 0.444 81 F N 3.267 123.393 119.950 0.293 0.000 2.411 81 F HA 0.406 4.937 4.527 0.007 0.000 0.350 81 F C -0.374 175.475 175.800 0.082 0.000 1.114 81 F CA -0.244 57.905 58.000 0.249 0.000 1.135 81 F CB 0.827 40.027 39.000 0.333 0.000 1.120 81 F HN 0.561 nan 8.300 nan 0.000 0.495 82 E N 4.718 124.678 120.200 -0.399 0.000 2.288 82 E HA 0.205 4.559 4.350 0.006 0.000 0.268 82 E C -1.345 174.751 176.600 -0.840 0.000 0.885 82 E CA -1.248 54.817 56.400 -0.559 0.000 0.767 82 E CB 2.349 31.785 29.700 -0.439 0.000 1.220 82 E HN 0.423 nan 8.360 nan 0.000 0.427 83 K N 1.880 121.833 120.400 -0.746 0.000 2.357 83 K HA 0.341 4.665 4.320 0.006 0.000 0.251 83 K C -0.132 176.105 176.600 -0.605 0.000 1.069 83 K CA -0.332 55.327 56.287 -1.047 0.000 0.994 83 K CB 0.426 32.304 32.500 -1.036 0.000 1.411 83 K HN 0.663 nan 8.250 nan 0.000 0.450 84 G N 0.785 109.349 108.800 -0.393 0.000 2.588 84 G HA2 -0.019 3.944 3.960 0.006 0.000 0.278 84 G HA3 -0.019 3.944 3.960 0.006 0.000 0.278 84 G C 0.854 175.644 174.900 -0.183 0.000 1.307 84 G CA -0.291 44.759 45.100 -0.083 0.000 1.016 84 G HN 0.651 nan 8.290 nan 0.000 0.503 85 S N -1.668 113.977 115.700 -0.093 0.000 2.453 85 S HA -0.011 4.462 4.470 0.006 0.000 0.231 85 S C 1.416 175.927 174.600 -0.149 0.000 1.005 85 S CA 1.540 59.670 58.200 -0.118 0.000 0.949 85 S CB 0.009 63.169 63.200 -0.066 0.000 0.774 85 S HN 0.694 nan 8.310 nan 0.000 0.510 86 E N -1.138 118.970 120.200 -0.152 0.000 2.414 86 E HA 0.291 4.645 4.350 0.006 0.000 0.208 86 E C -0.766 175.575 176.600 -0.432 0.000 0.820 86 E CA 0.090 56.312 56.400 -0.297 0.000 1.143 86 E CB 0.587 30.079 29.700 -0.346 0.000 1.150 86 E HN 0.540 nan 8.360 nan 0.000 0.540 87 Y N -0.820 119.504 120.300 0.039 0.000 2.553 87 Y HA 0.397 4.951 4.550 0.006 0.000 0.347 87 Y C -0.739 175.235 175.900 0.123 0.000 1.019 87 Y CA -1.238 56.967 58.100 0.175 0.000 1.032 87 Y CB 1.390 40.039 38.460 0.314 0.000 1.284 87 Y HN -0.173 nan 8.280 nan 0.000 0.466 88 F N 3.460 123.544 119.950 0.223 0.000 2.404 88 F HA 0.368 4.899 4.527 0.006 0.000 0.345 88 F C 0.284 176.299 175.800 0.358 0.000 1.110 88 F CA -0.142 57.889 58.000 0.053 0.000 1.130 88 F CB 0.656 39.733 39.000 0.129 0.000 1.129 88 F HN 0.429 nan 8.300 nan 0.000 0.500 89 H N 2.887 122.156 119.070 0.332 0.000 3.046 89 H HA 0.422 4.982 4.556 0.007 0.000 0.363 89 H C -1.794 173.817 175.328 0.471 0.000 1.203 89 H CA -1.170 55.109 56.048 0.385 0.000 1.169 89 H CB 1.020 30.887 29.762 0.175 0.000 1.851 89 H HN 0.517 nan 8.280 nan 0.000 0.546 90 L N 2.926 124.442 121.223 0.488 0.000 2.264 90 L HA 0.227 4.571 4.340 0.006 0.000 0.289 90 L C 0.097 177.094 176.870 0.213 0.000 1.044 90 L CA -0.515 54.561 54.840 0.393 0.000 0.807 90 L CB 0.667 42.848 42.059 0.203 0.000 1.192 90 L HN 0.555 nan 8.230 nan 0.000 0.425 91 H N 2.815 122.032 119.070 0.245 0.000 2.690 91 H HA 0.188 4.747 4.556 0.006 0.000 0.289 91 H C -0.573 174.825 175.328 0.117 0.000 1.089 91 H CA -0.350 55.815 56.048 0.195 0.000 1.299 91 H CB 0.944 30.857 29.762 0.251 0.000 1.405 91 H HN 0.466 nan 8.280 nan 0.000 0.463 92 T N 5.358 119.927 114.554 0.024 0.000 2.832 92 T HA 0.134 4.488 4.350 0.006 0.000 0.313 92 T C 0.277 174.947 174.700 -0.049 0.000 1.035 92 T CA -0.618 61.405 62.100 -0.129 0.000 0.950 92 T CB 0.480 68.995 68.868 -0.588 0.000 0.984 92 T HN 0.197 nan 8.240 nan 0.000 0.486 93 L N 5.923 127.195 121.223 0.082 0.000 2.255 93 L HA 0.551 4.894 4.340 0.006 0.000 0.289 93 L C -0.681 176.316 176.870 0.212 0.000 1.046 93 L CA -0.221 54.674 54.840 0.092 0.000 0.816 93 L CB 0.601 42.663 42.059 0.004 0.000 1.197 93 L HN 0.408 nan 8.230 nan 0.000 0.427 94 V N 3.623 123.657 119.914 0.201 0.000 2.680 94 V HA 0.413 4.537 4.120 0.006 0.000 0.309 94 V C 0.071 176.340 176.094 0.292 0.000 1.052 94 V CA -1.115 61.270 62.300 0.141 0.000 0.908 94 V CB 1.723 33.180 31.823 -0.610 0.000 1.001 94 V HN 0.686 nan 8.190 nan 0.000 0.431 95 E N 1.613 121.936 120.200 0.205 0.000 2.442 95 E HA -0.012 4.342 4.350 0.006 0.000 0.262 95 E C 1.160 177.845 176.600 0.142 0.000 1.004 95 E CA 0.539 56.847 56.400 -0.153 0.000 0.928 95 E CB 1.168 30.788 29.700 -0.134 0.000 0.937 95 E HN 0.966 nan 8.360 nan 0.000 0.446 96 T N 0.344 114.831 114.554 -0.112 0.000 3.023 96 T HA -0.032 4.322 4.350 0.006 0.000 0.266 96 T C 0.766 175.552 174.700 0.142 0.000 1.093 96 T CA 0.226 62.290 62.100 -0.060 0.000 1.129 96 T CB -0.009 68.559 68.868 -0.500 0.000 0.899 96 T HN 0.263 nan 8.240 nan 0.000 0.491 97 S N 1.536 117.278 115.700 0.071 0.000 2.931 97 S HA 0.330 4.804 4.470 0.006 0.000 0.342 97 S C 1.642 176.316 174.600 0.123 0.000 1.220 97 S CA 0.699 58.947 58.200 0.081 0.000 1.045 97 S CB -0.588 62.650 63.200 0.063 0.000 0.758 97 S HN 1.118 nan 8.310 nan 0.000 0.508 98 G N 2.626 111.475 108.800 0.082 0.000 2.184 98 G HA2 -0.219 3.745 3.960 0.006 0.000 0.264 98 G HA3 -0.219 3.745 3.960 0.006 0.000 0.264 98 G C 0.029 174.969 174.900 0.066 0.000 0.975 98 G CA 0.072 45.210 45.100 0.063 0.000 0.642 98 G HN 0.630 nan 8.290 nan 0.000 0.536 99 I N 2.153 122.791 120.570 0.114 0.000 2.411 99 I HA 0.406 4.580 4.170 0.006 0.000 0.284 99 I C 0.784 176.996 176.117 0.159 0.000 1.012 99 I CA -0.754 60.609 61.300 0.104 0.000 1.119 99 I CB 1.096 39.129 38.000 0.055 0.000 1.261 99 I HN 0.329 nan 8.210 nan 0.000 0.448 100 S N 3.293 119.009 115.700 0.027 0.000 2.592 100 S HA 0.174 4.647 4.470 0.006 0.000 0.271 100 S C 1.255 175.844 174.600 -0.019 0.000 1.326 100 S CA -0.289 57.931 58.200 0.033 0.000 1.024 100 S CB 1.808 64.986 63.200 -0.037 0.000 0.921 100 S HN 0.614 nan 8.310 nan 0.000 0.527 101 S N 1.522 117.265 115.700 0.071 0.000 2.400 101 S HA -0.151 4.323 4.470 0.006 0.000 0.232 101 S C 1.773 176.289 174.600 -0.140 0.000 1.025 101 S CA 1.718 59.906 58.200 -0.019 0.000 0.993 101 S CB -0.762 62.495 63.200 0.095 0.000 0.808 101 S HN 0.708 nan 8.310 nan 0.000 0.478 102 M N 0.260 119.786 119.600 -0.122 0.000 2.149 102 M HA -0.007 4.477 4.480 0.006 0.000 0.261 102 M C 2.040 178.188 176.300 -0.252 0.000 1.064 102 M CA 1.132 56.340 55.300 -0.153 0.000 1.102 102 M CB -0.466 32.063 32.600 -0.119 0.000 1.369 102 M HN 0.267 nan 8.290 nan 0.000 0.408 103 V N -0.349 119.343 119.914 -0.370 0.000 3.590 103 V HA 0.006 4.130 4.120 0.006 0.000 0.265 103 V C 1.895 177.506 176.094 -0.805 0.000 1.239 103 V CA 0.311 62.232 62.300 -0.632 0.000 1.117 103 V CB -0.076 31.242 31.823 -0.843 0.000 0.818 103 V HN 0.411 nan 8.190 nan 0.000 0.451 104 L N 1.618 122.493 121.223 -0.580 0.000 2.021 104 L HA -0.096 4.247 4.340 0.006 0.000 0.215 104 L C 2.321 178.981 176.870 -0.350 0.000 1.074 104 L CA 2.813 57.359 54.840 -0.491 0.000 0.760 104 L CB -1.297 40.445 42.059 -0.528 0.000 0.889 104 L HN 0.323 nan 8.230 nan 0.000 0.433 105 G N -1.128 107.497 108.800 -0.291 0.000 2.446 105 G HA2 -0.300 3.663 3.960 0.006 0.000 0.217 105 G HA3 -0.300 3.663 3.960 0.006 0.000 0.217 105 G C 1.779 176.569 174.900 -0.184 0.000 1.168 105 G CA 0.945 45.928 45.100 -0.193 0.000 0.771 105 G HN 0.418 nan 8.290 nan 0.000 0.551 106 R N -0.869 119.476 120.500 -0.258 0.000 2.073 106 R HA -0.008 4.336 4.340 0.006 0.000 0.234 106 R C 2.403 178.616 176.300 -0.144 0.000 1.134 106 R CA 1.334 57.311 56.100 -0.204 0.000 0.952 106 R CB -0.484 29.660 30.300 -0.259 0.000 0.850 106 R HN 0.563 nan 8.270 nan 0.000 0.433 107 Y N -0.169 119.859 120.300 -0.454 0.000 2.128 107 Y HA -0.263 4.291 4.550 0.008 0.000 0.284 107 Y C 2.469 178.183 175.900 -0.309 0.000 1.154 107 Y CA 0.621 58.283 58.100 -0.729 0.000 1.149 107 Y CB -0.111 37.654 38.460 -1.158 0.000 0.976 107 Y HN -0.109 nan 8.280 nan 0.000 0.505 108 V N -0.762 119.133 119.914 -0.033 0.000 2.343 108 V HA -0.305 3.819 4.120 0.006 0.000 0.247 108 V C 2.186 178.285 176.094 0.008 0.000 1.051 108 V CA 2.044 64.360 62.300 0.027 0.000 1.036 108 V CB -0.684 31.170 31.823 0.052 0.000 0.654 108 V HN 0.335 nan 8.190 nan 0.000 0.451 109 S N -0.722 114.968 115.700 -0.017 0.000 2.383 109 S HA -0.280 4.194 4.470 0.006 0.000 0.229 109 S C 1.983 176.605 174.600 0.037 0.000 1.030 109 S CA 1.591 59.787 58.200 -0.007 0.000 1.002 109 S CB -0.295 62.893 63.200 -0.020 0.000 0.829 109 S HN 0.672 nan 8.310 nan 0.000 0.467 110 Q N 0.282 120.123 119.800 0.068 0.000 2.119 110 Q HA 0.036 4.380 4.340 0.006 0.000 0.201 110 Q C 2.122 178.191 176.000 0.115 0.000 0.972 110 Q CA 1.033 56.907 55.803 0.119 0.000 0.847 110 Q CB -0.274 28.596 28.738 0.219 0.000 0.903 110 Q HN 0.530 nan 8.270 nan 0.000 0.433 111 I N 0.372 121.007 120.570 0.109 0.000 2.226 111 I HA -0.294 3.880 4.170 0.006 0.000 0.245 111 I C 2.616 178.785 176.117 0.088 0.000 1.100 111 I CA 1.078 62.417 61.300 0.063 0.000 1.374 111 I CB -0.302 37.668 38.000 -0.050 0.000 1.057 111 I HN 0.170 nan 8.210 nan 0.000 0.413 112 R N 1.499 122.036 120.500 0.060 0.000 2.091 112 R HA -0.215 4.128 4.340 0.006 0.000 0.238 112 R C 2.354 178.771 176.300 0.196 0.000 1.136 112 R CA 1.845 57.980 56.100 0.059 0.000 0.959 112 R CB -0.300 29.959 30.300 -0.068 0.000 0.856 112 R HN 0.351 nan 8.270 nan 0.000 0.437 113 A N 0.377 123.284 122.820 0.145 0.000 1.902 113 A HA -0.227 4.097 4.320 0.006 0.000 0.217 113 A C 2.088 179.758 177.584 0.143 0.000 1.181 113 A CA 1.583 53.709 52.037 0.148 0.000 0.623 113 A CB -0.579 18.482 19.000 0.102 0.000 0.818 113 A HN 0.484 nan 8.150 nan 0.000 0.443 114 Q N -0.036 119.834 119.800 0.116 0.000 2.119 114 Q HA -0.044 4.300 4.340 0.006 0.000 0.201 114 Q C 1.837 177.903 176.000 0.110 0.000 0.972 114 Q CA 1.544 57.400 55.803 0.087 0.000 0.847 114 Q CB -0.503 28.270 28.738 0.058 0.000 0.903 114 Q HN 0.663 nan 8.270 nan 0.000 0.433 115 L N -0.928 120.405 121.223 0.184 0.000 2.017 115 L HA -0.183 4.161 4.340 0.006 0.000 0.208 115 L C 2.264 179.296 176.870 0.268 0.000 1.073 115 L CA 1.036 56.019 54.840 0.237 0.000 0.745 115 L CB -0.592 41.740 42.059 0.454 0.000 0.894 115 L HN 0.123 nan 8.230 nan 0.000 0.432 116 V N 0.114 120.263 119.914 0.393 0.000 2.287 116 V HA -0.336 3.788 4.120 0.006 0.000 0.248 116 V C 2.570 178.779 176.094 0.192 0.000 1.053 116 V CA 2.098 64.620 62.300 0.370 0.000 1.027 116 V CB -0.585 31.423 31.823 0.308 0.000 0.646 116 V HN 0.464 nan 8.190 nan 0.000 0.447 117 K N 0.411 120.885 120.400 0.124 0.000 2.001 117 K HA -0.142 4.182 4.320 0.006 0.000 0.208 117 K C 1.917 178.520 176.600 0.006 0.000 1.048 117 K CA 2.122 58.443 56.287 0.058 0.000 0.932 117 K CB -0.110 32.417 32.500 0.045 0.000 0.715 117 K HN 0.480 nan 8.250 nan 0.000 0.437 118 V N -1.665 118.234 119.914 -0.026 0.000 3.649 118 V HA 0.083 4.207 4.120 0.006 0.000 0.275 118 V C 1.306 177.289 176.094 -0.186 0.000 1.281 118 V CA 0.257 62.499 62.300 -0.097 0.000 1.143 118 V CB 0.886 32.648 31.823 -0.102 0.000 0.892 118 V HN 0.097 nan 8.190 nan 0.000 0.441 119 V N -1.254 118.521 119.914 -0.231 0.000 3.219 119 V HA 0.350 4.473 4.120 0.006 0.000 0.240 119 V C 1.384 177.214 176.094 -0.440 0.000 1.222 119 V CA 0.756 62.783 62.300 -0.455 0.000 1.181 119 V CB -0.077 31.314 31.823 -0.719 0.000 0.941 119 V HN 0.469 nan 8.190 nan 0.000 0.471 120 F N 0.609 120.623 119.950 0.107 0.000 2.684 120 F HA 0.374 4.905 4.527 0.008 0.000 0.298 120 F C 0.912 176.687 175.800 -0.041 0.000 1.120 120 F CA -0.287 57.717 58.000 0.006 0.000 1.332 120 F CB -0.122 38.812 39.000 -0.110 0.000 0.986 120 F HN 0.082 nan 8.300 nan 0.000 0.524 121 Q N 0.338 120.198 119.800 0.099 0.000 2.453 121 Q HA -0.269 4.074 4.340 0.006 0.000 0.294 121 Q C 1.415 177.444 176.000 0.048 0.000 1.295 121 Q CA 0.616 56.453 55.803 0.058 0.000 0.853 121 Q CB -1.936 26.840 28.738 0.063 0.000 1.193 121 Q HN 0.841 nan 8.270 nan 0.000 0.461 122 G N -0.568 108.272 108.800 0.068 0.000 2.184 122 G HA2 -0.313 3.650 3.960 0.006 0.000 0.264 122 G HA3 -0.313 3.650 3.960 0.006 0.000 0.264 122 G C 0.228 175.154 174.900 0.044 0.000 0.975 122 G CA 0.371 45.505 45.100 0.057 0.000 0.642 122 G HN 0.491 nan 8.290 nan 0.000 0.536 123 I N 1.149 121.740 120.570 0.035 0.000 2.325 123 I HA 0.339 4.513 4.170 0.006 0.000 0.291 123 I C 0.534 176.597 176.117 -0.089 0.000 1.019 123 I CA -0.730 60.547 61.300 -0.039 0.000 1.302 123 I CB 1.376 39.318 38.000 -0.097 0.000 1.401 123 I HN 0.171 nan 8.210 nan 0.000 0.485 124 E N 9.340 129.479 120.200 -0.102 0.000 2.299 124 E HA 0.208 4.562 4.350 0.006 0.000 0.272 124 E C -2.370 173.995 176.600 -0.392 0.000 1.043 124 E CA -1.566 54.738 56.400 -0.161 0.000 0.895 124 E CB 0.650 30.328 29.700 -0.037 0.000 1.011 124 E HN 0.209 nan 8.360 nan 0.000 0.432 125 P HA -0.043 nan 4.420 nan 0.000 0.263 125 P C -0.778 176.176 177.300 -0.576 0.000 1.195 125 P CA 0.199 62.727 63.100 -0.954 0.000 0.762 125 P CB 0.532 31.185 31.700 -1.746 0.000 0.799 126 Q N 3.319 122.913 119.800 -0.344 0.000 3.179 126 Q HA 0.214 4.557 4.340 0.006 0.000 0.328 126 Q C -0.080 175.862 176.000 -0.098 0.000 1.336 126 Q CA 0.427 56.135 55.803 -0.158 0.000 0.939 126 Q CB -0.445 28.242 28.738 -0.085 0.000 1.658 126 Q HN 0.522 nan 8.270 nan 0.000 0.486 127 I N 1.082 121.559 120.570 -0.156 0.000 2.499 127 I HA 0.200 4.374 4.170 0.006 0.000 0.288 127 I C -0.170 175.971 176.117 0.041 0.000 1.048 127 I CA -0.916 60.343 61.300 -0.068 0.000 1.062 127 I CB 1.800 39.691 38.000 -0.182 0.000 1.238 127 I HN 0.044 nan 8.210 nan 0.000 0.426 128 N N 5.734 124.470 118.700 0.060 0.000 2.454 128 N HA 0.004 4.748 4.740 0.006 0.000 0.260 128 N C -0.239 175.295 175.510 0.041 0.000 1.218 128 N CA 0.468 53.559 53.050 0.068 0.000 0.904 128 N CB 0.437 38.966 38.487 0.070 0.000 1.065 128 N HN 0.598 nan 8.380 nan 0.000 0.462 129 D N 0.893 121.334 120.400 0.068 0.000 2.686 129 D HA -0.185 4.459 4.640 0.006 0.000 0.235 129 D C 1.117 177.406 176.300 -0.018 0.000 1.160 129 D CA 0.258 54.260 54.000 0.003 0.000 0.645 129 D CB -0.637 40.140 40.800 -0.038 0.000 1.039 129 D HN 0.754 nan 8.370 nan 0.000 0.423 130 W N -0.726 120.510 121.300 -0.107 0.000 2.611 130 W HA 0.122 4.785 4.660 0.006 0.000 0.251 130 W C -0.256 176.241 176.519 -0.035 0.000 1.265 130 W CA 0.306 57.585 57.345 -0.110 0.000 1.295 130 W CB -0.091 29.302 29.460 -0.112 0.000 1.129 130 W HN -0.007 nan 8.180 nan 0.000 0.630 131 V N 2.077 121.632 119.914 -0.598 0.000 2.419 131 V HA 0.681 4.805 4.120 0.006 0.000 0.287 131 V C -0.143 175.794 176.094 -0.261 0.000 1.017 131 V CA -0.717 61.280 62.300 -0.506 0.000 0.844 131 V CB 0.606 31.992 31.823 -0.727 0.000 1.011 131 V HN 0.132 nan 8.190 nan 0.000 0.429 132 A N 5.977 128.701 122.820 -0.159 0.000 2.393 132 A HA 0.891 5.215 4.320 0.006 0.000 0.306 132 A C -0.829 176.716 177.584 -0.065 0.000 1.050 132 A CA -0.558 51.417 52.037 -0.104 0.000 0.724 132 A CB 1.193 20.134 19.000 -0.099 0.000 1.248 132 A HN 0.730 nan 8.150 nan 0.000 0.424 133 I N 1.948 122.493 120.570 -0.042 0.000 2.395 133 I HA 0.195 4.369 4.170 0.006 0.000 0.289 133 I C 0.414 176.521 176.117 -0.017 0.000 1.023 133 I CA -0.202 61.089 61.300 -0.014 0.000 1.350 133 I CB 1.613 39.600 38.000 -0.022 0.000 1.409 133 I HN 0.612 nan 8.210 nan 0.000 0.507 134 T N 6.768 121.320 114.554 -0.004 0.000 2.817 134 T HA 0.118 4.471 4.350 0.006 0.000 0.295 134 T C 0.244 174.949 174.700 0.010 0.000 0.958 134 T CA -0.416 61.680 62.100 -0.007 0.000 1.157 134 T CB 0.115 68.973 68.868 -0.017 0.000 0.898 134 T HN 0.340 nan 8.240 nan 0.000 0.536 135 K N 2.570 122.971 120.400 0.003 0.000 2.168 135 K HA 0.404 4.728 4.320 0.006 0.000 0.239 135 K C 1.339 177.949 176.600 0.017 0.000 0.999 135 K CA -0.879 55.414 56.287 0.010 0.000 0.900 135 K CB 0.997 33.497 32.500 -0.000 0.000 1.111 135 K HN 0.200 nan 8.250 nan 0.000 0.452 136 V N 0.350 120.279 119.914 0.023 0.000 2.427 136 V HA -0.179 3.945 4.120 0.006 0.000 0.248 136 V C 0.855 176.962 176.094 0.022 0.000 1.051 136 V CA 1.602 63.919 62.300 0.027 0.000 1.048 136 V CB -0.556 31.285 31.823 0.031 0.000 0.666 136 V HN 0.819 nan 8.190 nan 0.000 0.456 137 K N -0.277 120.133 120.400 0.016 0.000 2.575 137 K HA 0.317 4.641 4.320 0.006 0.000 0.279 137 K C -0.852 175.752 176.600 0.008 0.000 0.969 137 K CA -0.898 55.397 56.287 0.013 0.000 0.868 137 K CB 1.628 34.137 32.500 0.015 0.000 1.457 137 K HN -0.117 nan 8.250 nan 0.000 0.426 138 K N 0.755 121.159 120.400 0.006 0.000 2.402 138 K HA 0.094 4.418 4.320 0.006 0.000 0.279 138 K C 0.426 177.027 176.600 0.002 0.000 1.082 138 K CA 1.713 58.002 56.287 0.003 0.000 1.080 138 K CB -0.512 31.990 32.500 0.004 0.000 0.899 138 K HN 0.896 nan 8.250 nan 0.000 0.469 139 G N 2.503 111.302 108.800 -0.002 0.000 2.131 139 G HA2 -0.169 3.795 3.960 0.006 0.000 0.201 139 G HA3 -0.169 3.795 3.960 0.006 0.000 0.201 139 G C 0.126 175.025 174.900 -0.002 0.000 1.000 139 G CA -0.302 44.796 45.100 -0.003 0.000 0.680 139 G HN 0.953 nan 8.290 nan 0.000 0.514 140 G N -0.937 107.862 108.800 -0.001 0.000 3.211 140 G HA2 0.937 4.901 3.960 0.006 0.000 0.262 140 G HA3 0.937 4.901 3.960 0.006 0.000 0.262 140 G C 0.390 175.290 174.900 0.000 0.000 1.352 140 G CA 0.280 45.381 45.100 0.002 0.000 1.004 140 G HN 1.455 nan 8.290 nan 0.000 0.559 141 A N -0.494 122.331 122.820 0.008 0.000 2.327 141 A HA 0.470 4.794 4.320 0.006 0.000 0.255 141 A C 0.395 177.993 177.584 0.023 0.000 1.099 141 A CA -0.435 51.609 52.037 0.011 0.000 0.801 141 A CB 0.001 19.015 19.000 0.022 0.000 1.062 141 A HN 0.528 nan 8.150 nan 0.000 0.496 142 N N 0.669 119.388 118.700 0.031 0.000 2.497 142 N HA 0.146 4.890 4.740 0.006 0.000 0.268 142 N C -0.225 175.361 175.510 0.127 0.000 1.171 142 N CA 0.035 53.121 53.050 0.059 0.000 0.948 142 N CB 0.912 39.408 38.487 0.015 0.000 1.069 142 N HN 0.554 nan 8.380 nan 0.000 0.460 143 K N 1.240 121.708 120.400 0.113 0.000 2.350 143 K HA 0.228 4.551 4.320 0.006 0.000 0.279 143 K C -1.027 175.663 176.600 0.150 0.000 1.027 143 K CA -0.168 56.179 56.287 0.099 0.000 0.969 143 K CB 0.512 33.038 32.500 0.043 0.000 0.954 143 K HN 0.192 nan 8.250 nan 0.000 0.474 144 V N 5.926 125.895 119.914 0.093 0.000 2.487 144 V HA 0.494 4.618 4.120 0.006 0.000 0.298 144 V C -0.595 175.519 176.094 0.035 0.000 1.028 144 V CA -0.743 61.582 62.300 0.041 0.000 0.860 144 V CB 1.423 33.244 31.823 -0.004 0.000 0.991 144 V HN 0.699 nan 8.190 nan 0.000 0.427 145 V N 1.488 121.426 119.914 0.040 0.000 3.155 145 V HA 0.925 5.049 4.120 0.006 0.000 0.313 145 V C -0.781 175.437 176.094 0.206 0.000 1.162 145 V CA -0.819 61.533 62.300 0.087 0.000 1.048 145 V CB 2.244 34.049 31.823 -0.030 0.000 1.092 145 V HN 0.850 nan 8.190 nan 0.000 0.447 146 D N -0.289 120.252 120.400 0.235 0.000 2.506 146 D HA 0.445 5.089 4.640 0.006 0.000 0.254 146 D C 1.194 177.672 176.300 0.297 0.000 1.089 146 D CA 0.050 54.241 54.000 0.318 0.000 1.050 146 D CB 1.190 42.117 40.800 0.211 0.000 1.221 146 D HN 0.717 nan 8.370 nan 0.000 0.589 147 S N -1.376 114.519 115.700 0.325 0.000 2.440 147 S HA -0.096 4.378 4.470 0.006 0.000 0.238 147 S C 2.074 176.693 174.600 0.031 0.000 1.010 147 S CA 0.707 58.980 58.200 0.122 0.000 0.972 147 S CB -1.268 62.096 63.200 0.273 0.000 0.774 147 S HN 0.704 nan 8.310 nan 0.000 0.501 148 G N 0.121 108.984 108.800 0.105 0.000 2.501 148 G HA2 -0.217 3.746 3.960 0.006 0.000 0.220 148 G HA3 -0.217 3.746 3.960 0.006 0.000 0.220 148 G C 1.061 175.893 174.900 -0.113 0.000 1.114 148 G CA 0.739 45.868 45.100 0.048 0.000 0.757 148 G HN 0.653 nan 8.290 nan 0.000 0.559 149 Y N 1.053 121.277 120.300 -0.127 0.000 2.293 149 Y HA -0.030 4.523 4.550 0.006 0.000 0.291 149 Y C 2.453 178.190 175.900 -0.271 0.000 1.137 149 Y CA 1.053 59.108 58.100 -0.075 0.000 1.202 149 Y CB -0.031 38.414 38.460 -0.025 0.000 0.990 149 Y HN 0.214 nan 8.280 nan 0.000 0.537 150 I N 1.413 121.754 120.570 -0.382 0.000 2.113 150 I HA -0.232 3.941 4.170 0.006 0.000 0.238 150 I C -0.470 175.190 176.117 -0.761 0.000 1.070 150 I CA 1.400 62.259 61.300 -0.734 0.000 1.332 150 I CB -1.683 35.604 38.000 -1.190 0.000 1.044 150 I HN 0.159 nan 8.210 nan 0.000 0.402 151 P HA -0.089 nan 4.420 nan 0.000 0.221 151 P C 1.277 177.988 177.300 -0.982 0.000 1.150 151 P CA 1.642 64.317 63.100 -0.709 0.000 0.800 151 P CB 0.079 31.445 31.700 -0.557 0.000 0.787 152 A N -1.093 120.963 122.820 -1.273 0.000 1.897 152 A HA -0.107 4.217 4.320 0.006 0.000 0.215 152 A C 1.751 178.677 177.584 -1.096 0.000 1.181 152 A CA 1.230 52.516 52.037 -1.252 0.000 0.620 152 A CB -1.209 17.119 19.000 -1.121 0.000 0.821 152 A HN 0.175 nan 8.150 nan 0.000 0.443 153 Y N -1.812 118.074 120.300 -0.689 0.000 2.589 153 Y HA 0.319 4.873 4.550 0.006 0.000 0.271 153 Y C 1.946 177.534 175.900 -0.520 0.000 1.107 153 Y CA -0.030 57.698 58.100 -0.620 0.000 1.273 153 Y CB 0.237 38.156 38.460 -0.902 0.000 1.266 153 Y HN 0.064 nan 8.280 nan 0.000 0.504 154 L N -0.528 120.441 121.223 -0.423 0.000 2.130 154 L HA -0.052 4.292 4.340 0.006 0.000 0.200 154 L C 2.013 178.721 176.870 -0.270 0.000 1.075 154 L CA 0.740 55.386 54.840 -0.324 0.000 0.768 154 L CB -0.635 41.218 42.059 -0.343 0.000 0.933 154 L HN 0.180 nan 8.230 nan 0.000 0.451 155 L N 0.716 121.723 121.223 -0.360 0.000 2.043 155 L HA -0.156 4.188 4.340 0.006 0.000 0.212 155 L C -0.247 176.522 176.870 -0.168 0.000 1.075 155 L CA 1.384 56.077 54.840 -0.245 0.000 0.752 155 L CB -1.980 39.917 42.059 -0.270 0.000 0.891 155 L HN 0.288 nan 8.230 nan 0.000 0.432 156 P HA -0.107 nan 4.420 nan 0.000 0.234 156 P C 0.244 177.478 177.300 -0.110 0.000 1.167 156 P CA 0.686 63.705 63.100 -0.135 0.000 0.763 156 P CB -0.015 31.598 31.700 -0.146 0.000 0.835 157 K N 0.981 121.312 120.400 -0.116 0.000 2.401 157 K HA 0.218 4.542 4.320 0.006 0.000 0.278 157 K C 0.387 176.934 176.600 -0.089 0.000 1.018 157 K CA -0.050 56.177 56.287 -0.100 0.000 0.981 157 K CB 0.418 32.854 32.500 -0.107 0.000 0.933 157 K HN -0.050 nan 8.250 nan 0.000 0.477 158 V N -0.328 119.535 119.914 -0.084 0.000 3.158 158 V HA 0.464 4.588 4.120 0.006 0.000 0.315 158 V C -0.344 175.700 176.094 -0.083 0.000 1.148 158 V CA -1.153 61.100 62.300 -0.078 0.000 1.042 158 V CB 1.613 33.396 31.823 -0.066 0.000 1.101 158 V HN 0.677 nan 8.190 nan 0.000 0.448 159 Q N 1.699 121.454 119.800 -0.076 0.000 2.394 159 Q HA 0.315 4.659 4.340 0.006 0.000 0.248 159 Q C -1.615 174.342 176.000 -0.072 0.000 0.992 159 Q CA -1.087 54.671 55.803 -0.074 0.000 0.888 159 Q CB 0.874 29.578 28.738 -0.057 0.000 1.257 159 Q HN 0.728 nan 8.270 nan 0.000 0.462 160 P HA -0.061 nan 4.420 nan 0.000 0.249 160 P C 0.572 177.779 177.300 -0.155 0.000 1.229 160 P CA 0.598 63.638 63.100 -0.100 0.000 0.788 160 P CB 0.364 32.010 31.700 -0.091 0.000 1.072 161 E N 0.135 120.241 120.200 -0.156 0.000 2.051 161 E HA -0.131 4.223 4.350 0.006 0.000 0.192 161 E C 0.574 177.050 176.600 -0.206 0.000 0.991 161 E CA 0.292 56.573 56.400 -0.199 0.000 0.799 161 E CB -0.222 29.390 29.700 -0.147 0.000 0.748 161 E HN 0.114 nan 8.360 nan 0.000 0.449 162 L N 1.608 122.744 121.223 -0.145 0.000 2.361 162 L HA 0.022 4.366 4.340 0.006 0.000 0.278 162 L C 0.549 177.359 176.870 -0.100 0.000 1.113 162 L CA 0.274 55.042 54.840 -0.119 0.000 0.849 162 L CB 1.273 43.274 42.059 -0.097 0.000 1.155 162 L HN 0.050 nan 8.230 nan 0.000 0.452 163 Q N 4.873 124.628 119.800 -0.074 0.000 2.442 163 Q HA 0.177 4.521 4.340 0.006 0.000 0.228 163 Q C -0.415 175.710 176.000 0.208 0.000 0.902 163 Q CA 0.615 56.438 55.803 0.034 0.000 0.933 163 Q CB 0.987 29.710 28.738 -0.024 0.000 1.071 163 Q HN 0.768 nan 8.270 nan 0.000 0.562 164 W N -1.386 119.820 121.300 -0.156 0.000 3.002 164 W HA 0.489 5.152 4.660 0.004 0.000 0.346 164 W C -1.935 174.301 176.519 -0.471 0.000 1.158 164 W CA -0.312 56.793 57.345 -0.400 0.000 1.150 164 W CB 0.937 30.015 29.460 -0.635 0.000 1.446 164 W HN -0.179 nan 8.180 nan 0.000 0.564 165 A N 2.102 124.518 122.820 -0.674 0.000 2.604 165 A HA 0.845 5.169 4.320 0.006 0.000 0.295 165 A C -2.108 175.159 177.584 -0.529 0.000 1.067 165 A CA -0.637 51.140 52.037 -0.434 0.000 0.683 165 A CB 1.570 20.394 19.000 -0.292 0.000 1.281 165 A HN 0.499 nan 8.150 nan 0.000 0.407 166 W N -0.122 121.099 121.300 -0.132 0.000 3.033 166 W HA 0.738 5.400 4.660 0.004 0.000 0.336 166 W C -0.322 176.104 176.519 -0.156 0.000 1.173 166 W CA -0.396 56.966 57.345 0.028 0.000 1.185 166 W CB 2.333 31.972 29.460 0.299 0.000 1.425 166 W HN 0.945 nan 8.180 nan 0.000 0.536 167 T N 0.946 115.554 114.554 0.090 0.000 2.893 167 T HA 0.089 4.442 4.350 0.006 0.000 0.337 167 T C -0.346 174.112 174.700 -0.403 0.000 1.587 167 T CA -0.453 61.442 62.100 -0.342 0.000 1.066 167 T CB 0.820 69.582 68.868 -0.177 0.000 1.414 167 T HN 0.502 nan 8.240 nan 0.000 0.488 168 N N 3.047 121.320 118.700 -0.712 0.000 2.235 168 N HA 0.217 4.961 4.740 0.006 0.000 0.231 168 N C -0.362 175.075 175.510 -0.122 0.000 1.177 168 N CA -0.286 52.561 53.050 -0.338 0.000 0.874 168 N CB -0.030 38.255 38.487 -0.338 0.000 1.097 168 N HN 0.479 nan 8.380 nan 0.000 0.518 169 L N 1.160 122.360 121.223 -0.038 0.000 2.261 169 L HA 0.260 4.604 4.340 0.006 0.000 0.289 169 L C 0.683 177.604 176.870 0.084 0.000 1.059 169 L CA -0.465 54.437 54.840 0.103 0.000 0.816 169 L CB 1.025 43.256 42.059 0.286 0.000 1.191 169 L HN -0.040 nan 8.230 nan 0.000 0.431 170 D N 1.758 122.178 120.400 0.034 0.000 2.158 170 D HA -0.254 4.390 4.640 0.006 0.000 0.197 170 D C 1.597 177.869 176.300 -0.047 0.000 0.995 170 D CA 1.496 55.498 54.000 0.003 0.000 0.846 170 D CB 0.321 41.120 40.800 -0.002 0.000 0.941 170 D HN 0.683 nan 8.370 nan 0.000 0.456 171 E N -0.429 119.692 120.200 -0.132 0.000 2.209 171 E HA -0.182 4.172 4.350 0.006 0.000 0.196 171 E C 0.764 177.077 176.600 -0.479 0.000 0.993 171 E CA 0.853 57.042 56.400 -0.353 0.000 0.819 171 E CB 0.075 29.450 29.700 -0.543 0.000 0.745 171 E HN 0.450 nan 8.360 nan 0.000 0.477 172 Y N -0.856 119.483 120.300 0.065 0.000 2.584 172 Y HA 0.243 4.796 4.550 0.006 0.000 0.254 172 Y C 1.580 177.546 175.900 0.111 0.000 1.177 172 Y CA -0.546 57.621 58.100 0.111 0.000 1.216 172 Y CB 0.618 39.212 38.460 0.224 0.000 1.172 172 Y HN -0.128 nan 8.280 nan 0.000 0.529 173 K N 0.197 120.680 120.400 0.139 0.000 2.026 173 K HA -0.181 4.143 4.320 0.006 0.000 0.208 173 K C 1.827 178.460 176.600 0.056 0.000 1.048 173 K CA 1.448 57.785 56.287 0.085 0.000 0.929 173 K CB -0.200 32.328 32.500 0.047 0.000 0.713 173 K HN 0.253 nan 8.250 nan 0.000 0.439 174 L N 1.070 122.317 121.223 0.041 0.000 2.093 174 L HA -0.048 4.296 4.340 0.006 0.000 0.208 174 L C 2.162 179.046 176.870 0.023 0.000 1.085 174 L CA 1.565 56.414 54.840 0.016 0.000 0.755 174 L CB -0.595 41.467 42.059 0.004 0.000 0.904 174 L HN 0.104 nan 8.230 nan 0.000 0.435 175 A N -0.320 122.552 122.820 0.087 0.000 1.972 175 A HA -0.120 4.204 4.320 0.006 0.000 0.219 175 A C 2.494 180.129 177.584 0.086 0.000 1.169 175 A CA 1.662 53.766 52.037 0.111 0.000 0.635 175 A CB -1.123 18.016 19.000 0.231 0.000 0.810 175 A HN 0.589 nan 8.150 nan 0.000 0.446 176 A N -0.294 122.579 122.820 0.087 0.000 1.896 176 A HA -0.156 4.168 4.320 0.006 0.000 0.220 176 A C 1.690 179.144 177.584 -0.218 0.000 1.206 176 A CA 1.917 53.918 52.037 -0.060 0.000 0.647 176 A CB -0.519 18.387 19.000 -0.155 0.000 0.828 176 A HN 0.591 nan 8.150 nan 0.000 0.455 177 L N -1.279 119.791 121.223 -0.255 0.000 3.168 177 L HA 0.275 4.619 4.340 0.006 0.000 0.277 177 L C 0.032 176.768 176.870 -0.225 0.000 1.245 177 L CA -0.303 54.319 54.840 -0.364 0.000 1.035 177 L CB 0.128 41.851 42.059 -0.560 0.000 1.399 177 L HN 0.345 nan 8.230 nan 0.000 0.580 178 N N 0.843 119.463 118.700 -0.133 0.000 2.531 178 N HA 0.290 5.034 4.740 0.006 0.000 0.268 178 N C 0.721 176.191 175.510 -0.066 0.000 1.023 178 N CA -0.256 52.740 53.050 -0.090 0.000 0.896 178 N CB 1.835 40.286 38.487 -0.060 0.000 1.233 178 N HN 0.144 nan 8.380 nan 0.000 0.512 179 L N 2.222 123.402 121.223 -0.071 0.000 2.042 179 L HA -0.145 4.199 4.340 0.006 0.000 0.210 179 L C 2.313 179.158 176.870 -0.042 0.000 1.076 179 L CA 1.312 56.117 54.840 -0.059 0.000 0.749 179 L CB -0.182 41.842 42.059 -0.060 0.000 0.893 179 L HN 0.640 nan 8.230 nan 0.000 0.432 180 E N 0.355 120.533 120.200 -0.037 0.000 2.110 180 E HA -0.293 4.061 4.350 0.006 0.000 0.193 180 E C 2.059 178.647 176.600 -0.020 0.000 0.988 180 E CA 1.426 57.810 56.400 -0.027 0.000 0.804 180 E CB 0.148 29.833 29.700 -0.025 0.000 0.745 180 E HN 0.388 nan 8.360 nan 0.000 0.458 181 E N 0.649 120.838 120.200 -0.018 0.000 2.107 181 E HA -0.132 4.222 4.350 0.006 0.000 0.191 181 E C 2.036 178.638 176.600 0.004 0.000 0.982 181 E CA 1.170 57.568 56.400 -0.005 0.000 0.809 181 E CB 0.004 29.704 29.700 0.001 0.000 0.756 181 E HN 0.169 nan 8.360 nan 0.000 0.459 182 R N 0.244 120.740 120.500 -0.006 0.000 2.083 182 R HA -0.116 4.228 4.340 0.006 0.000 0.237 182 R C 2.470 178.755 176.300 -0.025 0.000 1.137 182 R CA 1.739 57.830 56.100 -0.015 0.000 0.951 182 R CB -0.295 29.982 30.300 -0.039 0.000 0.851 182 R HN 0.087 nan 8.270 nan 0.000 0.434 183 K N 0.723 121.107 120.400 -0.026 0.000 2.063 183 K HA -0.197 4.127 4.320 0.006 0.000 0.208 183 K C 2.238 178.832 176.600 -0.009 0.000 1.048 183 K CA 1.389 57.661 56.287 -0.023 0.000 0.928 183 K CB -0.027 32.458 32.500 -0.025 0.000 0.713 183 K HN 0.022 nan 8.250 nan 0.000 0.442 184 R N 0.556 121.053 120.500 -0.005 0.000 2.073 184 R HA -0.104 4.240 4.340 0.006 0.000 0.234 184 R C 2.252 178.562 176.300 0.017 0.000 1.134 184 R CA 1.463 57.564 56.100 0.002 0.000 0.952 184 R CB -0.228 30.072 30.300 -0.001 0.000 0.850 184 R HN 0.219 nan 8.270 nan 0.000 0.433 185 L N 0.170 121.408 121.223 0.025 0.000 2.141 185 L HA -0.114 4.229 4.340 0.006 0.000 0.209 185 L C 2.362 179.272 176.870 0.067 0.000 1.094 185 L CA 0.584 55.455 54.840 0.051 0.000 0.763 185 L CB -0.182 41.927 42.059 0.083 0.000 0.908 185 L HN 0.075 nan 8.230 nan 0.000 0.437 186 V N 0.032 119.964 119.914 0.029 0.000 2.379 186 V HA -0.225 3.899 4.120 0.006 0.000 0.245 186 V C 2.771 178.926 176.094 0.101 0.000 1.044 186 V CA 1.683 64.011 62.300 0.046 0.000 1.036 186 V CB -0.781 31.028 31.823 -0.023 0.000 0.664 186 V HN 0.451 nan 8.190 nan 0.000 0.453 187 A N -0.539 122.309 122.820 0.046 0.000 1.908 187 A HA -0.335 3.989 4.320 0.006 0.000 0.218 187 A C 2.267 179.869 177.584 0.030 0.000 1.181 187 A CA 2.298 54.351 52.037 0.027 0.000 0.627 187 A CB -0.596 18.408 19.000 0.006 0.000 0.818 187 A HN 0.610 nan 8.150 nan 0.000 0.445 188 Q N -1.749 118.079 119.800 0.047 0.000 2.084 188 Q HA -0.196 4.148 4.340 0.006 0.000 0.202 188 Q C 1.870 177.902 176.000 0.055 0.000 0.978 188 Q CA 1.844 57.671 55.803 0.039 0.000 0.844 188 Q CB -0.281 28.485 28.738 0.046 0.000 0.898 188 Q HN 0.671 nan 8.270 nan 0.000 0.426 189 F N 0.770 120.697 119.950 -0.038 0.000 2.134 189 F HA -0.167 4.364 4.527 0.007 0.000 0.299 189 F C 1.634 177.401 175.800 -0.055 0.000 1.097 189 F CA 1.319 59.291 58.000 -0.047 0.000 1.264 189 F CB -0.165 38.795 39.000 -0.067 0.000 1.001 189 F HN 0.056 nan 8.300 nan 0.000 0.479 190 L N -0.162 120.982 121.223 -0.131 0.000 2.093 190 L HA -0.145 4.199 4.340 0.006 0.000 0.208 190 L C 2.811 179.561 176.870 -0.200 0.000 1.085 190 L CA 0.992 55.704 54.840 -0.214 0.000 0.755 190 L CB -1.194 40.832 42.059 -0.056 0.000 0.904 190 L HN 0.266 nan 8.230 nan 0.000 0.435 191 A N 0.353 123.098 122.820 -0.125 0.000 1.858 191 A HA -0.237 4.087 4.320 0.006 0.000 0.216 191 A C 2.153 179.660 177.584 -0.127 0.000 1.190 191 A CA 1.831 53.809 52.037 -0.099 0.000 0.617 191 A CB -0.501 18.464 19.000 -0.058 0.000 0.827 191 A HN 0.451 nan 8.150 nan 0.000 0.443 192 E N -0.106 120.004 120.200 -0.150 0.000 2.110 192 E HA -0.112 4.242 4.350 0.006 0.000 0.193 192 E C 2.272 178.746 176.600 -0.211 0.000 0.988 192 E CA 1.303 57.613 56.400 -0.150 0.000 0.804 192 E CB -0.173 29.452 29.700 -0.125 0.000 0.745 192 E HN 0.562 nan 8.360 nan 0.000 0.458 193 S N 0.806 116.291 115.700 -0.358 0.000 2.383 193 S HA -0.130 4.344 4.470 0.006 0.000 0.227 193 S C 2.139 176.607 174.600 -0.219 0.000 1.026 193 S CA 1.214 59.188 58.200 -0.376 0.000 0.981 193 S CB -0.162 62.643 63.200 -0.659 0.000 0.818 193 S HN 0.352 nan 8.310 nan 0.000 0.472 194 S N 1.062 116.653 115.700 -0.181 0.000 2.474 194 S HA -0.008 4.466 4.470 0.006 0.000 0.235 194 S C 0.775 175.323 174.600 -0.087 0.000 0.997 194 S CA 0.339 58.469 58.200 -0.116 0.000 0.949 194 S CB -0.213 62.930 63.200 -0.095 0.000 0.766 194 S HN 0.513 nan 8.310 nan 0.000 0.517 195 Q N 0.000 119.746 119.800 -0.090 0.000 2.315 195 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 195 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 195 Q CB 0.000 28.702 28.738 -0.059 0.000 1.108 195 Q HN 0.000 nan 8.270 nan 0.000 0.481