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 2zew_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHMVNMVSNP GFEDGLDSWQ DWQQDMSAVP EAAHNGALGL KIGGGKAAGG DATA SEQUENCE GQDIPLKPNT TYILGAWAKF DSKPAGTFDV VVQYHLKDAN NTYVQHILNF DATA SEQUENCE NETDWTYKQL LFTTPDVFGS TPQLALWKGD TSKANLYVDD VYLVEV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.441 174.600 -0.266 0.000 1.055 1 S CA 0.000 58.017 58.200 -0.305 0.000 1.107 1 S CB 0.000 62.943 63.200 -0.428 0.000 0.593 2 H N 1.347 120.419 119.070 0.003 0.000 2.483 2 H HA 0.673 5.229 4.556 0.001 0.000 0.338 2 H C -0.092 175.246 175.328 0.016 0.000 1.152 2 H CA -0.681 55.373 56.048 0.011 0.000 1.264 2 H CB 0.838 30.610 29.762 0.017 0.000 1.510 2 H HN 0.198 nan 8.280 nan 0.000 0.530 3 M N 1.661 121.361 119.600 0.168 0.000 2.250 3 M HA 0.213 4.694 4.480 0.001 0.000 0.344 3 M C -0.789 175.593 176.300 0.137 0.000 1.150 3 M CA -0.426 54.946 55.300 0.119 0.000 1.147 3 M CB 1.058 33.724 32.600 0.110 0.000 1.498 3 M HN 0.256 nan 8.290 nan 0.000 0.461 4 V N 2.795 122.784 119.914 0.124 0.000 2.378 4 V HA 0.240 4.360 4.120 0.001 0.000 0.288 4 V C -0.196 175.992 176.094 0.156 0.000 1.016 4 V CA -1.009 61.365 62.300 0.124 0.000 0.840 4 V CB 1.288 33.168 31.823 0.095 0.000 0.994 4 V HN 0.753 nan 8.190 nan 0.000 0.431 5 N N 5.374 124.173 118.700 0.166 0.000 2.442 5 N HA 0.181 4.922 4.740 0.001 0.000 0.265 5 N C 0.795 176.338 175.510 0.055 0.000 1.138 5 N CA -0.287 52.857 53.050 0.156 0.000 0.956 5 N CB 1.164 39.711 38.487 0.101 0.000 1.067 5 N HN 0.508 nan 8.380 nan 0.000 0.474 6 M N 2.205 121.845 119.600 0.066 0.000 2.595 6 M HA 0.078 4.558 4.480 0.001 0.000 0.248 6 M C -0.025 176.228 176.300 -0.079 0.000 1.119 6 M CA 0.260 55.562 55.300 0.003 0.000 1.079 6 M CB -0.420 32.186 32.600 0.010 0.000 1.472 6 M HN 0.182 nan 8.290 nan 0.000 0.501 7 V N 1.343 121.195 119.914 -0.105 0.000 2.455 7 V HA 0.117 4.237 4.120 0.001 0.000 0.273 7 V C 0.620 176.552 176.094 -0.270 0.000 1.045 7 V CA -0.414 61.766 62.300 -0.200 0.000 0.976 7 V CB 0.842 32.584 31.823 -0.135 0.000 0.993 7 V HN 0.210 nan 8.190 nan 0.000 0.475 8 S N 4.417 119.897 115.700 -0.367 0.000 2.565 8 S HA 0.181 4.652 4.470 0.001 0.000 0.276 8 S C 0.893 175.264 174.600 -0.382 0.000 1.326 8 S CA -0.226 57.769 58.200 -0.342 0.000 1.045 8 S CB 0.066 63.064 63.200 -0.338 0.000 0.918 8 S HN 0.982 nan 8.310 nan 0.000 0.505 9 N N 1.964 120.534 118.700 -0.218 0.000 2.705 9 N HA -0.112 4.628 4.740 0.001 0.000 0.255 9 N C -1.740 173.686 175.510 -0.140 0.000 1.008 9 N CA 0.532 53.513 53.050 -0.115 0.000 0.742 9 N CB -0.364 38.121 38.487 -0.004 0.000 0.906 9 N HN 0.364 nan 8.380 nan 0.000 0.541 10 P HA 0.042 nan 4.420 nan 0.000 0.225 10 P C 1.133 178.229 177.300 -0.340 0.000 1.156 10 P CA 1.518 64.447 63.100 -0.284 0.000 0.787 10 P CB -0.090 31.288 31.700 -0.537 0.000 0.802 11 G N -1.764 106.892 108.800 -0.240 0.000 3.277 11 G HA2 0.136 4.097 3.960 0.001 0.000 0.243 11 G HA3 0.136 4.097 3.960 0.001 0.000 0.243 11 G C 0.051 174.985 174.900 0.057 0.000 1.107 11 G CA -0.417 44.654 45.100 -0.047 0.000 0.771 11 G HN -0.051 nan 8.290 nan 0.000 0.544 12 F N 0.002 119.996 119.950 0.075 0.000 3.069 12 F HA -0.207 4.321 4.527 0.000 0.000 0.285 12 F C 1.502 177.312 175.800 0.017 0.000 0.827 12 F CA 0.763 58.784 58.000 0.035 0.000 1.108 12 F CB -1.486 37.468 39.000 -0.078 0.000 1.252 12 F HN 0.205 nan 8.300 nan 0.000 0.483 13 E N 0.063 120.320 120.200 0.095 0.000 2.347 13 E HA -0.084 4.267 4.350 0.001 0.000 0.196 13 E C 1.089 177.720 176.600 0.052 0.000 1.008 13 E CA 1.041 57.474 56.400 0.056 0.000 0.852 13 E CB -0.091 29.620 29.700 0.019 0.000 0.783 13 E HN 0.481 nan 8.360 nan 0.000 0.505 14 D N 0.319 120.759 120.400 0.067 0.000 2.587 14 D HA 0.217 4.857 4.640 0.001 0.000 0.233 14 D C 1.048 177.411 176.300 0.105 0.000 1.213 14 D CA 0.462 54.502 54.000 0.066 0.000 0.827 14 D CB 0.347 41.173 40.800 0.045 0.000 1.006 14 D HN 0.110 nan 8.370 nan 0.000 0.490 15 G N 1.105 109.980 108.800 0.126 0.000 2.556 15 G HA2 -0.320 3.640 3.960 0.001 0.000 0.283 15 G HA3 -0.320 3.640 3.960 0.001 0.000 0.283 15 G C 0.612 175.648 174.900 0.226 0.000 1.177 15 G CA -0.078 45.102 45.100 0.133 0.000 0.978 15 G HN 0.360 nan 8.290 nan 0.000 0.554 16 L N 1.580 122.916 121.223 0.189 0.000 2.629 16 L HA 0.231 4.571 4.340 0.001 0.000 0.230 16 L C 0.268 177.322 176.870 0.307 0.000 1.151 16 L CA -0.358 54.639 54.840 0.263 0.000 0.924 16 L CB -0.310 41.839 42.059 0.149 0.000 1.137 16 L HN 0.322 nan 8.230 nan 0.000 0.457 17 D N 0.408 120.942 120.400 0.223 0.000 2.533 17 D HA -0.002 4.638 4.640 0.001 0.000 0.236 17 D C 1.096 177.463 176.300 0.113 0.000 1.137 17 D CA 0.618 54.700 54.000 0.137 0.000 0.867 17 D CB 0.891 41.737 40.800 0.077 0.000 1.170 17 D HN 0.029 nan 8.370 nan 0.000 0.474 18 S N -0.595 115.110 115.700 0.008 0.000 2.857 18 S HA -0.233 4.237 4.470 0.001 0.000 0.268 18 S C -0.149 174.276 174.600 -0.292 0.000 1.297 18 S CA 0.810 58.908 58.200 -0.170 0.000 1.280 18 S CB -1.498 61.525 63.200 -0.295 0.000 1.562 18 S HN 0.535 nan 8.310 nan 0.000 0.661 19 W N 1.931 123.243 121.300 0.020 0.000 2.573 19 W HA 0.611 5.271 4.660 -0.001 0.000 0.326 19 W C 0.242 176.765 176.519 0.007 0.000 1.049 19 W CA -0.745 56.612 57.345 0.020 0.000 1.220 19 W CB 0.659 30.164 29.460 0.076 0.000 1.373 19 W HN 0.052 nan 8.180 nan 0.000 0.507 20 Q N 1.884 121.814 119.800 0.217 0.000 2.261 20 Q HA 0.145 4.485 4.340 0.001 0.000 0.252 20 Q C -0.678 175.288 176.000 -0.057 0.000 0.915 20 Q CA -0.377 55.507 55.803 0.135 0.000 0.915 20 Q CB 1.214 30.118 28.738 0.276 0.000 1.204 20 Q HN 0.200 nan 8.270 nan 0.000 0.421 21 D N 1.895 122.315 120.400 0.033 0.000 2.460 21 D HA 0.085 4.725 4.640 0.001 0.000 0.232 21 D C -0.324 176.071 176.300 0.159 0.000 1.079 21 D CA -0.467 53.532 54.000 -0.003 0.000 0.864 21 D CB 0.439 41.264 40.800 0.043 0.000 1.048 21 D HN 0.577 nan 8.370 nan 0.000 0.523 22 W N 2.242 123.639 121.300 0.162 0.000 2.467 22 W HA 0.015 4.677 4.660 0.003 0.000 0.275 22 W C 0.955 177.559 176.519 0.141 0.000 1.239 22 W CA 0.205 57.648 57.345 0.163 0.000 1.266 22 W CB -0.288 29.303 29.460 0.219 0.000 1.112 22 W HN 0.498 nan 8.180 nan 0.000 0.576 23 Q N -0.643 119.348 119.800 0.319 0.000 2.112 23 Q HA 0.089 4.430 4.340 0.001 0.000 0.222 23 Q C -0.083 175.990 176.000 0.122 0.000 0.798 23 Q CA 0.044 55.973 55.803 0.211 0.000 1.060 23 Q CB 0.156 29.014 28.738 0.200 0.000 1.184 23 Q HN -0.031 nan 8.270 nan 0.000 0.475 24 Q N 0.131 119.996 119.800 0.109 0.000 2.451 24 Q HA -0.227 4.113 4.340 0.001 0.000 0.305 24 Q C -0.529 175.489 176.000 0.031 0.000 1.345 24 Q CA 1.290 57.132 55.803 0.064 0.000 0.854 24 Q CB -1.581 27.195 28.738 0.064 0.000 1.162 24 Q HN 0.300 nan 8.270 nan 0.000 0.440 25 D N -1.121 119.286 120.400 0.012 0.000 2.620 25 D HA 0.297 4.937 4.640 0.001 0.000 0.260 25 D C -0.475 175.784 176.300 -0.068 0.000 1.367 25 D CA 0.022 54.008 54.000 -0.024 0.000 0.805 25 D CB 0.479 41.266 40.800 -0.022 0.000 1.096 25 D HN 0.294 nan 8.370 nan 0.000 0.488 26 M N 0.400 119.957 119.600 -0.071 0.000 2.456 26 M HA 0.476 4.956 4.480 0.001 0.000 0.324 26 M C -0.697 175.538 176.300 -0.109 0.000 1.124 26 M CA -0.641 54.583 55.300 -0.127 0.000 0.959 26 M CB 2.372 34.882 32.600 -0.150 0.000 1.692 26 M HN 0.016 nan 8.290 nan 0.000 0.444 27 S N 1.077 116.686 115.700 -0.151 0.000 2.556 27 S HA 0.875 5.346 4.470 0.001 0.000 0.271 27 S C -1.144 173.347 174.600 -0.182 0.000 1.135 27 S CA -1.059 57.066 58.200 -0.125 0.000 0.858 27 S CB 1.885 65.032 63.200 -0.089 0.000 1.114 27 S HN 0.815 nan 8.310 nan 0.000 0.468 28 A N 1.690 124.433 122.820 -0.127 0.000 2.260 28 A HA 0.748 5.068 4.320 0.001 0.000 0.312 28 A C 0.043 177.564 177.584 -0.104 0.000 1.321 28 A CA -0.583 51.376 52.037 -0.129 0.000 0.928 28 A CB -0.313 18.675 19.000 -0.019 0.000 1.158 28 A HN 1.882 nan 8.150 nan 0.000 0.542 29 V N 0.678 120.504 119.914 -0.147 0.000 3.007 29 V HA 0.630 4.750 4.120 0.001 0.000 0.311 29 V C -2.681 173.321 176.094 -0.153 0.000 1.120 29 V CA -1.992 60.226 62.300 -0.137 0.000 0.980 29 V CB 1.744 33.478 31.823 -0.149 0.000 1.033 29 V HN 0.443 nan 8.190 nan 0.000 0.429 30 P HA -0.094 nan 4.420 nan 0.000 0.218 30 P C 1.392 178.605 177.300 -0.144 0.000 1.149 30 P CA 1.601 64.637 63.100 -0.108 0.000 0.817 30 P CB 0.142 31.797 31.700 -0.075 0.000 0.785 31 E N 0.214 120.298 120.200 -0.193 0.000 2.333 31 E HA -0.107 4.244 4.350 0.001 0.000 0.198 31 E C 1.359 177.634 176.600 -0.541 0.000 1.007 31 E CA 1.367 57.615 56.400 -0.253 0.000 0.845 31 E CB -0.830 28.750 29.700 -0.201 0.000 0.766 31 E HN 0.188 nan 8.360 nan 0.000 0.507 32 A N 0.960 123.417 122.820 -0.605 0.000 2.308 32 A HA 0.509 4.830 4.320 0.001 0.000 0.217 32 A C 1.213 178.785 177.584 -0.021 0.000 1.216 32 A CA 0.234 51.862 52.037 -0.682 0.000 0.864 32 A CB 0.079 18.687 19.000 -0.653 0.000 0.902 32 A HN 0.281 nan 8.150 nan 0.000 0.499 33 A N -0.528 122.262 122.820 -0.050 0.000 2.409 33 A HA 0.417 4.737 4.320 0.001 0.000 0.267 33 A C 0.615 178.079 177.584 -0.200 0.000 1.127 33 A CA 0.218 52.211 52.037 -0.074 0.000 0.795 33 A CB -0.129 18.806 19.000 -0.108 0.000 1.061 33 A HN 0.608 nan 8.150 nan 0.000 0.502 34 H N 1.826 120.520 119.070 -0.626 0.000 2.553 34 H HA 0.194 4.751 4.556 0.001 0.000 0.276 34 H C 0.218 175.156 175.328 -0.650 0.000 0.979 34 H CA 1.223 56.629 56.048 -1.070 0.000 1.268 34 H CB 0.311 29.091 29.762 -1.637 0.000 1.450 34 H HN 0.645 nan 8.280 nan 0.000 0.527 35 N N -0.275 118.155 118.700 -0.450 0.000 2.277 35 N HA 0.418 5.158 4.740 0.001 0.000 0.286 35 N C -0.217 175.172 175.510 -0.203 0.000 1.140 35 N CA 0.553 53.385 53.050 -0.363 0.000 0.799 35 N CB 1.837 40.110 38.487 -0.357 0.000 1.596 35 N HN 0.618 nan 8.380 nan 0.000 0.473 36 G N 1.226 109.927 108.800 -0.165 0.000 2.562 36 G HA2 -0.079 3.881 3.960 0.001 0.000 0.250 36 G HA3 -0.079 3.881 3.960 0.001 0.000 0.250 36 G C 0.479 175.324 174.900 -0.092 0.000 1.269 36 G CA 0.467 45.506 45.100 -0.102 0.000 0.919 36 G HN 1.091 nan 8.290 nan 0.000 0.574 37 A N -1.091 121.694 122.820 -0.059 0.000 2.095 37 A HA 0.698 5.018 4.320 0.001 0.000 0.212 37 A C 1.004 178.559 177.584 -0.049 0.000 1.162 37 A CA 1.508 53.514 52.037 -0.053 0.000 0.753 37 A CB 0.024 19.003 19.000 -0.036 0.000 0.840 37 A HN 1.038 nan 8.150 nan 0.000 0.468 38 L N -2.150 119.055 121.223 -0.031 0.000 2.376 38 L HA 0.713 5.054 4.340 0.001 0.000 0.258 38 L C 0.111 176.982 176.870 0.001 0.000 1.013 38 L CA -0.720 54.106 54.840 -0.023 0.000 0.822 38 L CB 2.336 44.403 42.059 0.014 0.000 1.388 38 L HN 0.200 nan 8.230 nan 0.000 0.413 39 G N 0.463 109.227 108.800 -0.061 0.000 2.798 39 G HA2 0.612 4.572 3.960 0.001 0.000 0.286 39 G HA3 0.612 4.572 3.960 0.001 0.000 0.286 39 G C -2.156 172.516 174.900 -0.379 0.000 1.389 39 G CA -0.672 44.376 45.100 -0.086 0.000 0.894 39 G HN 0.328 nan 8.290 nan 0.000 0.488 40 L N 0.342 121.087 121.223 -0.797 0.000 2.276 40 L HA 0.621 4.961 4.340 0.001 0.000 0.286 40 L C 0.280 176.821 176.870 -0.548 0.000 1.061 40 L CA -0.606 53.626 54.840 -1.014 0.000 0.807 40 L CB 1.102 42.058 42.059 -1.838 0.000 1.177 40 L HN 0.462 nan 8.230 nan 0.000 0.429 41 K N 6.272 126.438 120.400 -0.390 0.000 2.265 41 K HA 0.501 4.821 4.320 0.001 0.000 0.267 41 K C -1.264 175.187 176.600 -0.249 0.000 0.994 41 K CA -0.491 55.670 56.287 -0.210 0.000 0.860 41 K CB 0.725 33.158 32.500 -0.111 0.000 1.099 41 K HN 0.703 nan 8.250 nan 0.000 0.448 42 I N 3.901 124.303 120.570 -0.280 0.000 2.330 42 I HA 0.229 4.400 4.170 0.001 0.000 0.289 42 I C 0.797 176.804 176.117 -0.183 0.000 1.001 42 I CA -0.868 60.281 61.300 -0.252 0.000 1.193 42 I CB 1.598 39.412 38.000 -0.310 0.000 1.345 42 I HN 0.716 nan 8.210 nan 0.000 0.461 43 G N 4.340 113.066 108.800 -0.123 0.000 2.441 43 G HA2 0.391 4.352 3.960 0.001 0.000 0.243 43 G HA3 0.391 4.352 3.960 0.001 0.000 0.243 43 G C 0.463 175.318 174.900 -0.075 0.000 1.281 43 G CA -0.259 44.790 45.100 -0.084 0.000 0.854 43 G HN 0.751 nan 8.290 nan 0.000 0.560 44 G N -0.795 107.970 108.800 -0.058 0.000 2.651 44 G HA2 0.535 4.496 3.960 0.001 0.000 0.260 44 G HA3 0.535 4.496 3.960 0.001 0.000 0.260 44 G C 1.107 175.985 174.900 -0.037 0.000 1.216 44 G CA 0.295 45.370 45.100 -0.042 0.000 0.913 44 G HN 1.935 nan 8.290 nan 0.000 0.535 45 G N -1.200 107.580 108.800 -0.033 0.000 2.238 45 G HA2 -0.119 3.842 3.960 0.001 0.000 0.217 45 G HA3 -0.119 3.842 3.960 0.001 0.000 0.217 45 G C 0.228 175.115 174.900 -0.020 0.000 0.996 45 G CA 0.791 45.876 45.100 -0.026 0.000 0.632 45 G HN 1.424 nan 8.290 nan 0.000 0.503 46 K N -0.893 119.490 120.400 -0.028 0.000 2.597 46 K HA 0.780 5.101 4.320 0.001 0.000 0.282 46 K C -0.232 176.332 176.600 -0.061 0.000 0.975 46 K CA -0.410 55.865 56.287 -0.020 0.000 0.867 46 K CB 1.168 33.669 32.500 0.002 0.000 1.465 46 K HN 1.275 nan 8.250 nan 0.000 0.417 47 A N 0.990 123.775 122.820 -0.059 0.000 2.477 47 A HA 0.590 4.911 4.320 0.001 0.000 0.246 47 A C -0.213 177.193 177.584 -0.296 0.000 1.078 47 A CA 0.507 52.419 52.037 -0.209 0.000 0.770 47 A CB -0.208 18.773 19.000 -0.031 0.000 1.011 47 A HN 1.053 nan 8.150 nan 0.000 0.494 48 A N 1.330 123.774 122.820 -0.627 0.000 2.608 48 A HA 0.895 5.216 4.320 0.001 0.000 0.292 48 A C -0.114 177.229 177.584 -0.402 0.000 1.066 48 A CA 0.090 51.923 52.037 -0.340 0.000 0.676 48 A CB 0.954 19.886 19.000 -0.114 0.000 1.277 48 A HN 2.437 nan 8.150 nan 0.000 0.413 49 G N -1.287 107.583 108.800 0.117 0.000 2.561 49 G HA2 0.913 4.874 3.960 0.001 0.000 0.310 49 G HA3 0.913 4.874 3.960 0.001 0.000 0.310 49 G C -0.299 174.522 174.900 -0.131 0.000 1.292 49 G CA 0.273 45.476 45.100 0.171 0.000 0.811 49 G HN 2.160 nan 8.290 nan 0.000 0.482 50 G N -2.525 105.891 108.800 -0.639 0.000 2.548 50 G HA2 0.935 4.896 3.960 0.001 0.000 0.301 50 G HA3 0.935 4.896 3.960 0.001 0.000 0.301 50 G C -0.377 173.904 174.900 -1.032 0.000 1.349 50 G CA 0.496 44.843 45.100 -1.255 0.000 0.792 50 G HN 2.099 nan 8.290 nan 0.000 0.481 51 G N -1.367 107.169 108.800 -0.441 0.000 2.340 51 G HA2 0.716 4.676 3.960 0.001 0.000 0.299 51 G HA3 0.716 4.676 3.960 0.001 0.000 0.299 51 G C -1.532 173.501 174.900 0.222 0.000 1.291 51 G CA 0.401 45.595 45.100 0.156 0.000 0.841 51 G HN 1.424 nan 8.290 nan 0.000 0.500 52 Q N -0.501 119.376 119.800 0.128 0.000 2.522 52 Q HA 0.557 4.898 4.340 0.001 0.000 0.285 52 Q C -1.981 174.023 176.000 0.006 0.000 0.982 52 Q CA -1.010 54.772 55.803 -0.036 0.000 0.805 52 Q CB 2.030 30.532 28.738 -0.393 0.000 1.457 52 Q HN 0.334 nan 8.270 nan 0.000 0.394 53 D N 1.181 121.574 120.400 -0.011 0.000 2.341 53 D HA 0.472 5.112 4.640 0.001 0.000 0.245 53 D C -0.537 175.716 176.300 -0.079 0.000 1.106 53 D CA 0.247 54.236 54.000 -0.017 0.000 0.905 53 D CB 0.858 41.650 40.800 -0.013 0.000 1.202 53 D HN 0.433 nan 8.370 nan 0.000 0.426 54 I N 3.005 123.524 120.570 -0.085 0.000 2.500 54 I HA 0.161 4.331 4.170 0.001 0.000 0.286 54 I C -2.370 173.646 176.117 -0.168 0.000 1.063 54 I CA -1.962 59.266 61.300 -0.121 0.000 1.062 54 I CB 2.836 40.771 38.000 -0.108 0.000 1.223 54 I HN 0.031 nan 8.210 nan 0.000 0.435 55 P HA 0.249 nan 4.420 nan 0.000 0.247 55 P C -0.514 176.687 177.300 -0.166 0.000 1.756 55 P CA -0.076 62.924 63.100 -0.167 0.000 1.117 55 P CB 0.045 31.688 31.700 -0.095 0.000 1.869 56 L N 2.468 123.512 121.223 -0.298 0.000 2.436 56 L HA 0.287 4.627 4.340 0.001 0.000 0.265 56 L C 1.207 178.113 176.870 0.059 0.000 1.168 56 L CA -0.596 54.133 54.840 -0.185 0.000 0.815 56 L CB 0.511 42.364 42.059 -0.344 0.000 1.109 56 L HN 0.130 nan 8.230 nan 0.000 0.462 57 K N 2.582 123.171 120.400 0.314 0.000 2.185 57 K HA 0.306 4.627 4.320 0.001 0.000 0.271 57 K C -2.283 174.573 176.600 0.427 0.000 1.013 57 K CA -1.521 54.956 56.287 0.317 0.000 0.943 57 K CB 0.598 33.230 32.500 0.221 0.000 0.998 57 K HN 0.325 nan 8.250 nan 0.000 0.468 58 P HA 0.044 nan 4.420 nan 0.000 0.276 58 P C -1.021 176.305 177.300 0.043 0.000 1.252 58 P CA -0.226 62.931 63.100 0.094 0.000 0.802 58 P CB 0.236 31.946 31.700 0.018 0.000 1.035 59 N N -2.135 116.550 118.700 -0.025 0.000 2.716 59 N HA -0.125 4.615 4.740 0.001 0.000 0.250 59 N C -0.845 174.655 175.510 -0.018 0.000 1.033 59 N CA 0.911 53.951 53.050 -0.018 0.000 0.727 59 N CB -1.428 37.047 38.487 -0.021 0.000 0.950 59 N HN 0.447 nan 8.380 nan 0.000 0.541 60 T N -0.348 114.203 114.554 -0.004 0.000 2.893 60 T HA 0.378 4.729 4.350 0.001 0.000 0.293 60 T C 0.055 174.629 174.700 -0.210 0.000 1.027 60 T CA -0.562 61.465 62.100 -0.123 0.000 0.988 60 T CB 1.854 70.635 68.868 -0.144 0.000 1.043 60 T HN -0.079 nan 8.240 nan 0.000 0.461 61 T N 3.275 117.633 114.554 -0.326 0.000 2.771 61 T HA 0.507 4.857 4.350 0.001 0.000 0.291 61 T C -1.019 173.333 174.700 -0.579 0.000 0.954 61 T CA -0.115 61.786 62.100 -0.332 0.000 1.045 61 T CB 0.037 68.780 68.868 -0.208 0.000 0.917 61 T HN 0.377 nan 8.240 nan 0.000 0.484 62 Y N 1.924 121.917 120.300 -0.512 0.000 2.485 62 Y HA 0.560 5.111 4.550 0.002 0.000 0.345 62 Y C 0.015 175.661 175.900 -0.424 0.000 0.998 62 Y CA -1.437 56.346 58.100 -0.528 0.000 1.059 62 Y CB 1.339 39.296 38.460 -0.838 0.000 1.234 62 Y HN 0.367 nan 8.280 nan 0.000 0.461 63 I N 4.033 124.612 120.570 0.016 0.000 2.378 63 I HA 0.254 4.425 4.170 0.001 0.000 0.291 63 I C -0.957 175.285 176.117 0.208 0.000 0.992 63 I CA -0.787 60.568 61.300 0.091 0.000 1.154 63 I CB 1.468 39.527 38.000 0.098 0.000 1.315 63 I HN 0.394 nan 8.210 nan 0.000 0.448 64 L N 6.457 127.829 121.223 0.249 0.000 2.296 64 L HA 0.856 5.196 4.340 0.001 0.000 0.286 64 L C -0.059 176.930 176.870 0.197 0.000 1.023 64 L CA 0.276 55.284 54.840 0.280 0.000 0.812 64 L CB 1.470 43.722 42.059 0.321 0.000 1.223 64 L HN 0.671 nan 8.230 nan 0.000 0.421 65 G N 3.268 112.216 108.800 0.246 0.000 2.619 65 G HA2 0.893 4.853 3.960 0.001 0.000 0.296 65 G HA3 0.893 4.853 3.960 0.001 0.000 0.296 65 G C -1.919 173.137 174.900 0.259 0.000 1.334 65 G CA -0.179 45.009 45.100 0.147 0.000 0.934 65 G HN 1.032 nan 8.290 nan 0.000 0.476 66 A N 0.300 123.178 122.820 0.097 0.000 2.608 66 A HA 0.746 5.066 4.320 0.001 0.000 0.292 66 A C -1.862 175.852 177.584 0.216 0.000 1.066 66 A CA -0.712 51.526 52.037 0.336 0.000 0.676 66 A CB 1.079 20.284 19.000 0.341 0.000 1.277 66 A HN 0.664 nan 8.150 nan 0.000 0.413 67 W N 0.582 122.059 121.300 0.294 0.000 2.573 67 W HA 0.675 5.335 4.660 0.000 0.000 0.326 67 W C 0.064 176.687 176.519 0.173 0.000 1.049 67 W CA -0.030 57.464 57.345 0.248 0.000 1.220 67 W CB 2.268 31.732 29.460 0.008 0.000 1.373 67 W HN 1.198 nan 8.180 nan 0.000 0.507 68 A N 3.331 126.293 122.820 0.237 0.000 2.606 68 A HA 0.832 5.152 4.320 0.001 0.000 0.293 68 A C -1.337 176.091 177.584 -0.260 0.000 1.082 68 A CA -0.907 51.014 52.037 -0.194 0.000 0.685 68 A CB 2.496 20.976 19.000 -0.867 0.000 1.284 68 A HN 0.588 nan 8.150 nan 0.000 0.408 69 K N 0.178 120.180 120.400 -0.664 0.000 2.562 69 K HA 0.661 4.981 4.320 0.001 0.000 0.267 69 K C -1.812 174.350 176.600 -0.729 0.000 0.938 69 K CA -0.651 55.280 56.287 -0.593 0.000 0.840 69 K CB 1.090 33.124 32.500 -0.777 0.000 1.390 69 K HN 0.309 nan 8.250 nan 0.000 0.428 70 F N 2.321 122.018 119.950 -0.421 0.000 2.399 70 F HA 0.095 4.622 4.527 0.000 0.000 0.342 70 F C 1.327 176.814 175.800 -0.521 0.000 1.106 70 F CA -0.052 57.678 58.000 -0.451 0.000 1.196 70 F CB 1.075 39.916 39.000 -0.265 0.000 1.163 70 F HN 0.834 nan 8.300 nan 0.000 0.547 71 D N -0.430 119.697 120.400 -0.455 0.000 2.340 71 D HA 0.049 4.690 4.640 0.001 0.000 0.220 71 D C 0.193 176.377 176.300 -0.193 0.000 1.039 71 D CA 0.371 54.107 54.000 -0.439 0.000 0.866 71 D CB 0.417 40.846 40.800 -0.619 0.000 0.913 71 D HN 0.252 nan 8.370 nan 0.000 0.523 72 S N -1.202 114.425 115.700 -0.121 0.000 2.587 72 S HA 0.367 4.838 4.470 0.001 0.000 0.269 72 S C -1.536 173.002 174.600 -0.103 0.000 1.154 72 S CA -0.986 57.159 58.200 -0.092 0.000 0.824 72 S CB 1.177 64.325 63.200 -0.087 0.000 1.118 72 S HN 0.008 nan 8.310 nan 0.000 0.462 73 K N 2.851 123.186 120.400 -0.109 0.000 2.453 73 K HA 0.258 4.579 4.320 0.001 0.000 0.280 73 K C -2.260 174.197 176.600 -0.239 0.000 1.045 73 K CA -0.865 55.336 56.287 -0.145 0.000 1.059 73 K CB 0.367 32.804 32.500 -0.105 0.000 0.901 73 K HN 0.329 nan 8.250 nan 0.000 0.475 74 P HA 0.197 nan 4.420 nan 0.000 0.281 74 P C -0.688 176.406 177.300 -0.342 0.000 1.264 74 P CA -0.506 62.251 63.100 -0.572 0.000 0.824 74 P CB 1.805 32.715 31.700 -1.316 0.000 1.092 75 A N 1.233 123.889 122.820 -0.274 0.000 1.956 75 A HA 0.357 4.677 4.320 0.001 0.000 0.212 75 A C 1.368 178.866 177.584 -0.143 0.000 1.188 75 A CA 1.612 53.550 52.037 -0.165 0.000 0.675 75 A CB -0.975 17.959 19.000 -0.111 0.000 0.845 75 A HN 0.642 nan 8.150 nan 0.000 0.455 76 G N -1.313 107.387 108.800 -0.167 0.000 3.247 76 G HA2 0.504 4.465 3.960 0.001 0.000 0.163 76 G HA3 0.504 4.465 3.960 0.001 0.000 0.163 76 G C -0.041 174.817 174.900 -0.070 0.000 1.206 76 G CA 0.574 45.628 45.100 -0.077 0.000 0.918 76 G HN 0.784 nan 8.290 nan 0.000 0.625 77 T N -3.031 111.574 114.554 0.084 0.000 2.864 77 T HA 0.647 4.998 4.350 0.001 0.000 0.289 77 T C -1.617 173.369 174.700 0.477 0.000 1.082 77 T CA -0.660 61.600 62.100 0.266 0.000 1.009 77 T CB 2.154 71.146 68.868 0.206 0.000 1.234 77 T HN 0.654 nan 8.240 nan 0.000 0.526 78 F N 1.354 121.549 119.950 0.409 0.000 2.482 78 F HA 0.645 5.172 4.527 -0.000 0.000 0.331 78 F C -1.430 174.542 175.800 0.287 0.000 1.115 78 F CA -1.147 56.983 58.000 0.218 0.000 0.955 78 F CB 1.364 40.322 39.000 -0.070 0.000 1.136 78 F HN 0.557 nan 8.300 nan 0.000 0.452 79 D N 5.386 125.497 120.400 -0.482 0.000 2.362 79 D HA 0.442 5.083 4.640 0.001 0.000 0.247 79 D C -0.994 174.976 176.300 -0.549 0.000 1.050 79 D CA -0.241 53.575 54.000 -0.307 0.000 0.839 79 D CB 2.605 43.415 40.800 0.018 0.000 1.283 79 D HN 0.272 nan 8.370 nan 0.000 0.477 80 V N 1.860 121.620 119.914 -0.257 0.000 2.384 80 V HA 0.441 4.562 4.120 0.001 0.000 0.287 80 V C -0.043 176.069 176.094 0.031 0.000 1.020 80 V CA -0.658 61.595 62.300 -0.078 0.000 0.850 80 V CB 1.734 33.614 31.823 0.095 0.000 0.987 80 V HN 0.315 nan 8.190 nan 0.000 0.436 81 V N 5.378 125.331 119.914 0.065 0.000 2.638 81 V HA 0.498 4.618 4.120 0.001 0.000 0.306 81 V C -0.369 175.755 176.094 0.050 0.000 1.052 81 V CA -0.697 61.626 62.300 0.037 0.000 0.885 81 V CB 2.204 34.043 31.823 0.026 0.000 0.999 81 V HN 0.557 nan 8.190 nan 0.000 0.424 82 V N 5.647 125.556 119.914 -0.007 0.000 2.398 82 V HA 0.585 4.706 4.120 0.001 0.000 0.286 82 V C -0.179 175.799 176.094 -0.193 0.000 1.026 82 V CA -0.336 61.950 62.300 -0.023 0.000 0.868 82 V CB 1.488 33.296 31.823 -0.025 0.000 0.982 82 V HN 1.045 nan 8.190 nan 0.000 0.443 83 Q N 5.241 124.941 119.800 -0.166 0.000 2.345 83 Q HA 0.801 5.141 4.340 0.001 0.000 0.275 83 Q C -1.720 174.089 176.000 -0.318 0.000 1.063 83 Q CA -0.938 54.567 55.803 -0.496 0.000 0.819 83 Q CB 2.908 31.392 28.738 -0.423 0.000 1.356 83 Q HN 0.753 nan 8.270 nan 0.000 0.418 84 Y N -2.721 117.252 120.300 -0.544 0.000 2.662 84 Y HA 0.443 4.993 4.550 0.001 0.000 0.334 84 Y C -1.340 174.426 175.900 -0.224 0.000 1.185 84 Y CA -1.276 56.715 58.100 -0.181 0.000 1.074 84 Y CB 0.890 39.407 38.460 0.096 0.000 1.330 84 Y HN 0.648 nan 8.280 nan 0.000 0.458 85 H N 2.599 121.918 119.070 0.416 0.000 2.525 85 H HA 0.463 5.019 4.556 0.000 0.000 0.339 85 H C -0.038 175.526 175.328 0.394 0.000 1.109 85 H CA -0.365 55.907 56.048 0.373 0.000 1.352 85 H CB 1.591 31.542 29.762 0.315 0.000 1.461 85 H HN 0.579 nan 8.280 nan 0.000 0.533 86 L N 1.663 123.109 121.223 0.371 0.000 2.475 86 L HA 0.148 4.488 4.340 0.001 0.000 0.253 86 L C 0.744 177.736 176.870 0.203 0.000 1.198 86 L CA -0.352 54.638 54.840 0.250 0.000 0.814 86 L CB 0.244 42.393 42.059 0.150 0.000 1.134 86 L HN 0.359 nan 8.230 nan 0.000 0.478 87 K N 1.147 121.616 120.400 0.116 0.000 2.360 87 K HA 0.193 4.514 4.320 0.001 0.000 0.235 87 K C -1.163 175.472 176.600 0.057 0.000 1.077 87 K CA -0.336 56.003 56.287 0.086 0.000 1.035 87 K CB -0.018 32.523 32.500 0.068 0.000 1.623 87 K HN 0.540 nan 8.250 nan 0.000 0.462 88 D N 0.938 121.377 120.400 0.065 0.000 2.666 88 D HA 0.346 4.986 4.640 0.001 0.000 0.252 88 D C 1.033 177.357 176.300 0.041 0.000 1.143 88 D CA -0.571 53.457 54.000 0.046 0.000 1.096 88 D CB 0.037 40.866 40.800 0.048 0.000 1.260 88 D HN 0.104 nan 8.370 nan 0.000 0.633 89 A N -0.024 122.815 122.820 0.031 0.000 1.892 89 A HA -0.220 4.100 4.320 0.001 0.000 0.218 89 A C 1.351 178.950 177.584 0.024 0.000 1.188 89 A CA 1.893 53.944 52.037 0.023 0.000 0.631 89 A CB -1.043 17.968 19.000 0.018 0.000 0.822 89 A HN 0.682 nan 8.150 nan 0.000 0.447 90 N N -0.897 117.824 118.700 0.035 0.000 2.238 90 N HA 0.056 4.797 4.740 0.001 0.000 0.222 90 N C -0.721 174.827 175.510 0.065 0.000 1.133 90 N CA 0.302 53.374 53.050 0.036 0.000 0.854 90 N CB -0.390 38.116 38.487 0.032 0.000 1.041 90 N HN 0.517 nan 8.380 nan 0.000 0.510 91 N N 0.799 119.548 118.700 0.083 0.000 2.642 91 N HA -0.155 4.585 4.740 0.001 0.000 0.269 91 N C -0.958 174.737 175.510 0.307 0.000 1.073 91 N CA 0.724 53.868 53.050 0.157 0.000 0.748 91 N CB -1.083 37.415 38.487 0.017 0.000 0.894 91 N HN 0.270 nan 8.380 nan 0.000 0.548 92 T N 0.896 115.577 114.554 0.212 0.000 2.937 92 T HA -0.007 4.344 4.350 0.001 0.000 0.316 92 T C -0.108 174.712 174.700 0.201 0.000 1.079 92 T CA 0.351 62.556 62.100 0.176 0.000 1.131 92 T CB 0.462 69.385 68.868 0.092 0.000 1.000 92 T HN 0.257 nan 8.240 nan 0.000 0.549 93 Y N 2.900 123.150 120.300 -0.083 0.000 2.341 93 Y HA 0.515 5.067 4.550 0.003 0.000 0.338 93 Y C -0.387 175.326 175.900 -0.312 0.000 0.965 93 Y CA -1.174 56.757 58.100 -0.281 0.000 1.108 93 Y CB 1.040 39.276 38.460 -0.373 0.000 1.180 93 Y HN 0.497 nan 8.280 nan 0.000 0.458 94 V N 3.192 122.595 119.914 -0.851 0.000 2.769 94 V HA 0.687 4.808 4.120 0.001 0.000 0.312 94 V C -1.236 174.176 176.094 -1.137 0.000 1.061 94 V CA -0.821 60.966 62.300 -0.855 0.000 0.931 94 V CB 1.940 33.287 31.823 -0.794 0.000 1.010 94 V HN 0.785 nan 8.190 nan 0.000 0.433 95 Q N 2.831 122.130 119.800 -0.835 0.000 2.310 95 Q HA 0.517 4.858 4.340 0.001 0.000 0.270 95 Q C -1.415 174.196 176.000 -0.649 0.000 1.025 95 Q CA -0.581 54.803 55.803 -0.698 0.000 0.772 95 Q CB 2.096 30.607 28.738 -0.378 0.000 1.253 95 Q HN 0.863 nan 8.270 nan 0.000 0.450 96 H N 3.214 122.060 119.070 -0.372 0.000 2.594 96 H HA 0.441 4.998 4.556 0.001 0.000 0.304 96 H C -0.501 174.727 175.328 -0.167 0.000 1.068 96 H CA -0.196 55.684 56.048 -0.281 0.000 1.308 96 H CB 0.698 30.187 29.762 -0.454 0.000 1.409 96 H HN 0.506 nan 8.280 nan 0.000 0.460 97 I N 4.591 125.154 120.570 -0.012 0.000 2.466 97 I HA 0.215 4.386 4.170 0.001 0.000 0.289 97 I C -0.358 175.745 176.117 -0.024 0.000 1.026 97 I CA -0.537 60.750 61.300 -0.022 0.000 1.078 97 I CB 2.172 40.147 38.000 -0.042 0.000 1.249 97 I HN 0.242 nan 8.210 nan 0.000 0.429 98 L N 6.367 127.578 121.223 -0.020 0.000 2.296 98 L HA 0.498 4.838 4.340 0.001 0.000 0.286 98 L C -0.396 176.412 176.870 -0.103 0.000 1.023 98 L CA -0.602 54.178 54.840 -0.099 0.000 0.812 98 L CB 1.079 43.106 42.059 -0.052 0.000 1.223 98 L HN 0.555 nan 8.230 nan 0.000 0.421 99 N N 3.321 121.899 118.700 -0.205 0.000 2.399 99 N HA 0.556 5.297 4.740 0.001 0.000 0.295 99 N C -1.225 174.159 175.510 -0.209 0.000 1.048 99 N CA -0.280 52.717 53.050 -0.088 0.000 0.886 99 N CB 2.154 40.617 38.487 -0.040 0.000 1.185 99 N HN 0.266 nan 8.380 nan 0.000 0.487 100 F N 1.009 121.029 119.950 0.116 0.000 2.540 100 F HA 0.324 4.852 4.527 0.000 0.000 0.317 100 F C 0.911 176.895 175.800 0.305 0.000 1.104 100 F CA -0.847 57.273 58.000 0.200 0.000 0.913 100 F CB 1.586 40.757 39.000 0.286 0.000 1.170 100 F HN 0.435 nan 8.300 nan 0.000 0.450 101 N N -0.374 118.573 118.700 0.412 0.000 2.217 101 N HA 0.105 4.846 4.740 0.001 0.000 0.239 101 N C -0.763 174.908 175.510 0.268 0.000 1.330 101 N CA -0.277 52.973 53.050 0.334 0.000 0.838 101 N CB -0.094 38.455 38.487 0.102 0.000 1.287 101 N HN 0.406 nan 8.380 nan 0.000 0.498 102 E N 0.109 120.496 120.200 0.310 0.000 2.373 102 E HA 0.289 4.640 4.350 0.001 0.000 0.263 102 E C 0.794 177.487 176.600 0.155 0.000 1.073 102 E CA 0.045 56.561 56.400 0.192 0.000 0.894 102 E CB 1.051 30.869 29.700 0.198 0.000 1.008 102 E HN 0.346 nan 8.360 nan 0.000 0.420 103 T N -2.351 112.244 114.554 0.068 0.000 3.092 103 T HA 0.212 4.562 4.350 0.001 0.000 0.258 103 T C -0.136 174.540 174.700 -0.039 0.000 1.031 103 T CA -0.443 61.656 62.100 -0.002 0.000 0.925 103 T CB 0.127 68.987 68.868 -0.014 0.000 1.036 103 T HN 0.143 nan 8.240 nan 0.000 0.544 104 D N 0.354 120.763 120.400 0.015 0.000 2.340 104 D HA 0.287 4.927 4.640 0.001 0.000 0.240 104 D C -0.771 175.593 176.300 0.107 0.000 1.001 104 D CA -0.762 53.270 54.000 0.055 0.000 0.888 104 D CB 1.088 41.965 40.800 0.128 0.000 1.310 104 D HN 0.315 nan 8.370 nan 0.000 0.474 105 W N 1.006 122.413 121.300 0.178 0.000 2.385 105 W HA 0.085 4.745 4.660 0.001 0.000 0.336 105 W C 0.442 177.100 176.519 0.231 0.000 1.351 105 W CA 0.540 58.014 57.345 0.213 0.000 1.295 105 W CB 0.324 29.960 29.460 0.292 0.000 1.239 105 W HN -0.055 nan 8.180 nan 0.000 0.565 106 T N 4.207 119.083 114.554 0.536 0.000 2.921 106 T HA 0.185 4.536 4.350 0.001 0.000 0.297 106 T C -1.608 173.330 174.700 0.398 0.000 1.013 106 T CA -0.618 61.731 62.100 0.416 0.000 0.990 106 T CB 0.985 70.074 68.868 0.368 0.000 1.023 106 T HN 0.161 nan 8.240 nan 0.000 0.447 107 Y N 3.123 123.430 120.300 0.013 0.000 2.330 107 Y HA 0.642 5.192 4.550 0.001 0.000 0.336 107 Y C -0.259 175.552 175.900 -0.148 0.000 1.036 107 Y CA -0.626 57.248 58.100 -0.378 0.000 1.125 107 Y CB 0.727 38.726 38.460 -0.769 0.000 1.194 107 Y HN 0.470 nan 8.280 nan 0.000 0.469 108 K N 5.418 125.299 120.400 -0.865 0.000 2.435 108 K HA 0.457 4.778 4.320 0.001 0.000 0.251 108 K C -1.509 174.544 176.600 -0.911 0.000 0.954 108 K CA -1.140 54.681 56.287 -0.777 0.000 0.820 108 K CB 2.758 34.875 32.500 -0.638 0.000 1.292 108 K HN 0.775 nan 8.250 nan 0.000 0.436 109 Q N 1.057 120.533 119.800 -0.540 0.000 2.462 109 Q HA 0.686 5.026 4.340 0.001 0.000 0.285 109 Q C -1.504 174.438 176.000 -0.096 0.000 1.035 109 Q CA -1.205 54.433 55.803 -0.274 0.000 0.799 109 Q CB 1.649 30.294 28.738 -0.154 0.000 1.452 109 Q HN 0.443 nan 8.270 nan 0.000 0.404 110 L N -1.157 120.073 121.223 0.011 0.000 2.409 110 L HA 0.796 5.136 4.340 0.001 0.000 0.255 110 L C -1.778 175.162 176.870 0.116 0.000 1.027 110 L CA -1.042 53.834 54.840 0.060 0.000 0.834 110 L CB 1.770 43.873 42.059 0.074 0.000 1.426 110 L HN 0.828 nan 8.230 nan 0.000 0.411 111 L N 1.795 123.080 121.223 0.103 0.000 2.346 111 L HA 0.883 5.223 4.340 0.001 0.000 0.274 111 L C -1.349 175.600 176.870 0.132 0.000 1.007 111 L CA -0.480 54.401 54.840 0.068 0.000 0.818 111 L CB 1.666 43.737 42.059 0.020 0.000 1.284 111 L HN 0.849 nan 8.230 nan 0.000 0.424 112 F N 0.527 120.438 119.950 -0.065 0.000 2.662 112 F HA 0.759 5.287 4.527 0.002 0.000 0.312 112 F C -1.161 174.640 175.800 0.002 0.000 1.113 112 F CA -0.671 57.248 58.000 -0.136 0.000 0.951 112 F CB 1.717 40.347 39.000 -0.618 0.000 1.344 112 F HN 0.256 nan 8.300 nan 0.000 0.462 113 T N 1.002 115.663 114.554 0.179 0.000 2.807 113 T HA 0.521 4.872 4.350 0.001 0.000 0.279 113 T C -0.286 174.593 174.700 0.298 0.000 0.993 113 T CA -0.624 61.549 62.100 0.121 0.000 0.970 113 T CB 1.453 70.355 68.868 0.057 0.000 0.950 113 T HN 0.904 nan 8.240 nan 0.000 0.441 114 T N 2.168 116.877 114.554 0.260 0.000 2.882 114 T HA 0.507 4.857 4.350 0.001 0.000 0.287 114 T C -2.372 172.307 174.700 -0.035 0.000 1.014 114 T CA -1.619 60.599 62.100 0.197 0.000 1.049 114 T CB 0.537 69.548 68.868 0.239 0.000 1.001 114 T HN 0.272 nan 8.240 nan 0.000 0.525 115 P HA 0.211 nan 4.420 nan 0.000 0.275 115 P C 0.319 177.444 177.300 -0.291 0.000 1.266 115 P CA -0.235 62.731 63.100 -0.224 0.000 0.793 115 P CB 0.678 32.235 31.700 -0.237 0.000 1.074 116 D N -0.777 119.523 120.400 -0.167 0.000 2.144 116 D HA -0.056 4.585 4.640 0.001 0.000 0.200 116 D C 0.046 176.258 176.300 -0.146 0.000 0.978 116 D CA 1.307 55.234 54.000 -0.120 0.000 0.833 116 D CB 0.061 40.826 40.800 -0.058 0.000 0.961 116 D HN 0.067 nan 8.370 nan 0.000 0.470 117 V N 0.503 120.307 119.914 -0.184 0.000 2.686 117 V HA 0.333 4.454 4.120 0.001 0.000 0.306 117 V C -0.697 175.290 176.094 -0.178 0.000 1.065 117 V CA -0.975 61.254 62.300 -0.119 0.000 0.894 117 V CB 1.744 33.560 31.823 -0.012 0.000 1.004 117 V HN -0.118 nan 8.190 nan 0.000 0.424 118 F N 1.719 121.689 119.950 0.033 0.000 2.384 118 F HA 0.580 5.107 4.527 0.001 0.000 0.338 118 F C 1.489 177.344 175.800 0.092 0.000 1.103 118 F CA 0.130 58.163 58.000 0.056 0.000 1.157 118 F CB 1.546 40.547 39.000 0.001 0.000 1.167 118 F HN 0.620 nan 8.300 nan 0.000 0.529 119 G N 0.426 109.437 108.800 0.352 0.000 2.838 119 G HA2 0.252 4.213 3.960 0.001 0.000 0.210 119 G HA3 0.252 4.213 3.960 0.001 0.000 0.210 119 G C -0.099 174.933 174.900 0.220 0.000 1.153 119 G CA 0.591 45.836 45.100 0.243 0.000 0.778 119 G HN 0.632 nan 8.290 nan 0.000 0.539 120 S N -1.673 114.220 115.700 0.322 0.000 2.615 120 S HA 0.492 4.962 4.470 0.001 0.000 0.269 120 S C -0.853 173.839 174.600 0.153 0.000 1.161 120 S CA -0.629 57.719 58.200 0.247 0.000 0.817 120 S CB 1.345 64.794 63.200 0.415 0.000 1.131 120 S HN -0.067 nan 8.310 nan 0.000 0.467 121 T N 3.625 118.217 114.554 0.063 0.000 2.799 121 T HA 0.422 4.772 4.350 0.001 0.000 0.296 121 T C -2.479 172.203 174.700 -0.031 0.000 0.947 121 T CA -0.333 61.729 62.100 -0.062 0.000 1.141 121 T CB 0.098 68.942 68.868 -0.040 0.000 0.891 121 T HN 0.442 nan 8.240 nan 0.000 0.533 122 P HA 0.103 nan 4.420 nan 0.000 0.267 122 P C -0.449 176.866 177.300 0.025 0.000 1.200 122 P CA -0.193 62.897 63.100 -0.018 0.000 0.772 122 P CB 0.483 32.082 31.700 -0.168 0.000 0.855 123 Q N 1.666 121.521 119.800 0.093 0.000 2.365 123 Q HA 0.556 4.897 4.340 0.001 0.000 0.269 123 Q C -1.640 174.435 176.000 0.125 0.000 1.061 123 Q CA -1.034 54.838 55.803 0.115 0.000 0.816 123 Q CB 1.264 30.102 28.738 0.168 0.000 1.325 123 Q HN 0.256 nan 8.270 nan 0.000 0.446 124 L N 3.077 124.385 121.223 0.141 0.000 2.272 124 L HA 0.766 5.107 4.340 0.001 0.000 0.289 124 L C -1.431 175.605 176.870 0.277 0.000 1.032 124 L CA 0.004 54.953 54.840 0.183 0.000 0.810 124 L CB 1.180 43.337 42.059 0.163 0.000 1.205 124 L HN 0.672 nan 8.230 nan 0.000 0.422 125 A N 6.229 129.217 122.820 0.280 0.000 2.342 125 A HA 0.758 5.078 4.320 0.001 0.000 0.323 125 A C -1.159 176.580 177.584 0.258 0.000 1.125 125 A CA -0.588 51.657 52.037 0.347 0.000 0.785 125 A CB 0.874 20.151 19.000 0.462 0.000 1.221 125 A HN 0.711 nan 8.150 nan 0.000 0.463 126 L N 2.928 124.284 121.223 0.223 0.000 2.295 126 L HA 0.359 4.699 4.340 0.001 0.000 0.281 126 L C -0.843 176.233 176.870 0.343 0.000 1.018 126 L CA -0.169 54.802 54.840 0.219 0.000 0.841 126 L CB 0.909 43.119 42.059 0.250 0.000 1.218 126 L HN 0.807 nan 8.230 nan 0.000 0.424 127 W N 5.630 126.954 121.300 0.041 0.000 2.424 127 W HA 0.281 4.941 4.660 -0.001 0.000 0.318 127 W C -0.682 175.978 176.519 0.235 0.000 1.016 127 W CA -0.850 56.594 57.345 0.164 0.000 1.268 127 W CB 1.652 31.209 29.460 0.161 0.000 1.297 127 W HN 0.470 nan 8.180 nan 0.000 0.428 128 K N 4.227 124.452 120.400 -0.291 0.000 2.229 128 K HA 0.224 4.545 4.320 0.001 0.000 0.247 128 K C 1.119 177.382 176.600 -0.562 0.000 1.117 128 K CA -0.007 56.201 56.287 -0.131 0.000 1.036 128 K CB 0.301 32.749 32.500 -0.086 0.000 1.654 128 K HN 0.761 nan 8.250 nan 0.000 0.405 129 G N 2.289 110.801 108.800 -0.479 0.000 2.509 129 G HA2 -0.211 3.750 3.960 0.001 0.000 0.218 129 G HA3 -0.211 3.750 3.960 0.001 0.000 0.218 129 G C 0.443 175.314 174.900 -0.049 0.000 1.124 129 G CA 0.062 45.023 45.100 -0.233 0.000 0.776 129 G HN 0.689 nan 8.290 nan 0.000 0.547 130 D N 0.238 120.640 120.400 0.004 0.000 2.525 130 D HA 0.130 4.771 4.640 0.001 0.000 0.235 130 D C 1.629 177.905 176.300 -0.040 0.000 1.137 130 D CA 1.072 55.062 54.000 -0.017 0.000 0.868 130 D CB 0.859 41.637 40.800 -0.038 0.000 1.180 130 D HN 0.101 nan 8.370 nan 0.000 0.465 131 T N -0.444 114.084 114.554 -0.044 0.000 3.085 131 T HA 0.171 4.522 4.350 0.001 0.000 0.264 131 T C 0.873 175.545 174.700 -0.047 0.000 1.019 131 T CA 0.015 62.094 62.100 -0.035 0.000 0.910 131 T CB -0.319 68.542 68.868 -0.011 0.000 1.059 131 T HN 0.338 nan 8.240 nan 0.000 0.542 132 S N 1.269 116.923 115.700 -0.076 0.000 2.617 132 S HA 0.289 4.759 4.470 0.001 0.000 0.259 132 S C 1.145 175.707 174.600 -0.063 0.000 1.301 132 S CA -0.676 57.474 58.200 -0.082 0.000 0.984 132 S CB 0.812 63.932 63.200 -0.133 0.000 0.954 132 S HN 0.305 nan 8.310 nan 0.000 0.572 133 K N 0.456 120.820 120.400 -0.060 0.000 2.362 133 K HA 0.088 4.409 4.320 0.001 0.000 0.200 133 K C 0.922 177.493 176.600 -0.049 0.000 1.046 133 K CA 0.660 56.918 56.287 -0.048 0.000 0.952 133 K CB -0.617 31.856 32.500 -0.045 0.000 0.753 133 K HN 0.719 nan 8.250 nan 0.000 0.466 134 A N 2.194 124.979 122.820 -0.058 0.000 2.546 134 A HA 0.006 4.326 4.320 0.001 0.000 0.243 134 A C -0.457 177.136 177.584 0.015 0.000 1.063 134 A CA -0.013 52.007 52.037 -0.028 0.000 0.757 134 A CB -0.166 18.810 19.000 -0.040 0.000 0.991 134 A HN 0.328 nan 8.150 nan 0.000 0.503 135 N N 0.795 119.445 118.700 -0.084 0.000 2.515 135 N HA 0.453 5.193 4.740 0.001 0.000 0.279 135 N C -0.574 174.721 175.510 -0.358 0.000 1.164 135 N CA -0.611 52.336 53.050 -0.171 0.000 0.982 135 N CB 1.114 39.503 38.487 -0.165 0.000 1.170 135 N HN 0.591 nan 8.380 nan 0.000 0.474 136 L N 2.833 123.772 121.223 -0.473 0.000 2.307 136 L HA 0.454 4.794 4.340 0.001 0.000 0.284 136 L C -1.491 175.018 176.870 -0.603 0.000 1.023 136 L CA -0.506 53.811 54.840 -0.872 0.000 0.810 136 L CB 0.404 41.800 42.059 -1.105 0.000 1.231 136 L HN 0.568 nan 8.230 nan 0.000 0.423 137 Y N 4.070 123.929 120.300 -0.734 0.000 2.341 137 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 137 Y C 0.176 175.741 175.900 -0.558 0.000 1.014 137 Y CA -1.161 56.600 58.100 -0.566 0.000 1.111 137 Y CB 1.862 40.012 38.460 -0.518 0.000 1.194 137 Y HN 0.341 nan 8.280 nan 0.000 0.462 138 V N 3.650 123.442 119.914 -0.204 0.000 2.841 138 V HA 0.724 4.845 4.120 0.001 0.000 0.310 138 V C -1.675 174.513 176.094 0.156 0.000 1.090 138 V CA -0.308 61.949 62.300 -0.072 0.000 0.930 138 V CB 2.327 33.951 31.823 -0.331 0.000 1.014 138 V HN 0.836 nan 8.190 nan 0.000 0.425 139 D N 2.591 123.226 120.400 0.392 0.000 2.609 139 D HA 0.367 5.008 4.640 0.001 0.000 0.239 139 D C -1.037 175.543 176.300 0.467 0.000 1.229 139 D CA 0.187 54.431 54.000 0.407 0.000 0.808 139 D CB 2.097 42.995 40.800 0.162 0.000 1.448 139 D HN 0.735 nan 8.370 nan 0.000 0.433 140 D N 0.707 121.341 120.400 0.389 0.000 2.697 140 D HA -0.113 4.528 4.640 0.001 0.000 0.238 140 D C -0.351 176.411 176.300 0.769 0.000 1.152 140 D CA 0.490 54.794 54.000 0.506 0.000 0.666 140 D CB -1.058 39.907 40.800 0.274 0.000 1.037 140 D HN 0.073 nan 8.370 nan 0.000 0.423 141 V N 1.219 121.419 119.914 0.476 0.000 2.455 141 V HA 0.210 4.331 4.120 0.001 0.000 0.273 141 V C 0.270 176.541 176.094 0.294 0.000 1.045 141 V CA 0.144 62.713 62.300 0.449 0.000 0.976 141 V CB 0.321 32.389 31.823 0.409 0.000 0.993 141 V HN 0.106 nan 8.190 nan 0.000 0.475 142 Y N 4.424 124.916 120.300 0.319 0.000 2.499 142 Y HA 0.736 5.287 4.550 0.001 0.000 0.347 142 Y C -0.395 175.644 175.900 0.232 0.000 0.987 142 Y CA -1.077 57.177 58.100 0.257 0.000 1.044 142 Y CB 2.163 40.791 38.460 0.281 0.000 1.245 142 Y HN 0.488 nan 8.280 nan 0.000 0.461 143 L N 4.542 125.957 121.223 0.319 0.000 2.518 143 L HA 0.673 5.014 4.340 0.001 0.000 0.262 143 L C -1.551 175.506 176.870 0.312 0.000 0.982 143 L CA -0.707 54.302 54.840 0.281 0.000 0.873 143 L CB 1.236 43.405 42.059 0.183 0.000 1.198 143 L HN 0.367 nan 8.230 nan 0.000 0.427 144 V N 1.339 121.457 119.914 0.341 0.000 2.604 144 V HA 0.656 4.776 4.120 0.001 0.000 0.305 144 V C -0.182 176.016 176.094 0.174 0.000 1.043 144 V CA -0.751 61.717 62.300 0.280 0.000 0.888 144 V CB 1.756 33.704 31.823 0.208 0.000 0.995 144 V HN 0.822 nan 8.190 nan 0.000 0.429 145 E N 3.064 123.266 120.200 0.003 0.000 2.289 145 E HA 0.544 4.894 4.350 0.001 0.000 0.278 145 E C -0.380 176.094 176.600 -0.210 0.000 1.032 145 E CA -0.478 55.669 56.400 -0.422 0.000 0.854 145 E CB 1.711 31.184 29.700 -0.378 0.000 1.046 145 E HN 0.974 nan 8.360 nan 0.000 0.409 146 V N 0.000 119.766 119.914 -0.246 0.000 2.409 146 V HA 0.000 4.120 4.120 0.001 0.000 0.244 146 V CA 0.000 62.220 62.300 -0.133 0.000 1.235 146 V CB 0.000 31.768 31.823 -0.091 0.000 1.184 146 V HN 0.000 nan 8.190 nan 0.000 0.556