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 2pgb_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETWKGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAAEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGARDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.135 176.117 0.030 0.000 1.063 16 I CA 0.000 61.323 61.300 0.038 0.000 1.566 16 I CB 0.000 38.005 38.000 0.009 0.000 1.214 17 V N 6.147 126.086 119.914 0.040 0.000 2.439 17 V HA 0.403 4.523 4.120 -0.000 0.000 0.282 17 V C 0.789 176.902 176.094 0.031 0.000 1.039 17 V CA -0.212 62.104 62.300 0.026 0.000 0.913 17 V CB 1.194 33.033 31.823 0.027 0.000 0.983 17 V HN 0.853 nan 8.190 nan 0.000 0.460 18 E N 1.815 122.021 120.200 0.011 0.000 2.637 18 E HA -0.182 4.168 4.350 -0.000 0.000 0.265 18 E C 0.548 177.160 176.600 0.020 0.000 1.073 18 E CA 1.012 57.418 56.400 0.010 0.000 0.778 18 E CB -1.257 28.451 29.700 0.014 0.000 1.362 18 E HN 0.976 nan 8.360 nan 0.000 0.413 19 G N -0.139 108.670 108.800 0.015 0.000 2.736 19 G HA2 0.704 4.664 3.960 -0.000 0.000 0.229 19 G HA3 0.704 4.664 3.960 -0.000 0.000 0.229 19 G C -0.005 174.893 174.900 -0.003 0.000 1.380 19 G CA 0.371 45.479 45.100 0.012 0.000 1.040 19 G HN 0.379 nan 8.290 nan 0.000 0.568 20 S N -1.358 114.334 115.700 -0.012 0.000 2.651 20 S HA 0.493 4.963 4.470 -0.000 0.000 0.279 20 S C -1.631 172.952 174.600 -0.028 0.000 1.148 20 S CA -0.844 57.347 58.200 -0.015 0.000 0.837 20 S CB 1.965 65.161 63.200 -0.007 0.000 1.138 20 S HN 0.354 nan 8.310 nan 0.000 0.478 21 D N 1.700 122.090 120.400 -0.016 0.000 2.425 21 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 21 D C 0.564 176.866 176.300 0.004 0.000 1.147 21 D CA 0.405 54.397 54.000 -0.013 0.000 0.879 21 D CB 0.978 41.795 40.800 0.028 0.000 1.179 21 D HN 0.850 nan 8.370 nan 0.000 0.456 22 A N 2.966 125.786 122.820 -0.001 0.000 2.386 22 A HA 0.160 4.479 4.320 -0.000 0.000 0.248 22 A C 0.533 178.169 177.584 0.087 0.000 1.082 22 A CA -0.292 51.748 52.037 0.006 0.000 0.789 22 A CB 0.290 19.261 19.000 -0.049 0.000 1.025 22 A HN 0.539 nan 8.150 nan 0.000 0.490 23 E N 0.562 120.754 120.200 -0.013 0.000 2.349 23 E HA 0.246 4.596 4.350 -0.000 0.000 0.262 23 E C -0.249 176.276 176.600 -0.126 0.000 1.088 23 E CA -0.669 55.697 56.400 -0.056 0.000 0.899 23 E CB 0.588 30.248 29.700 -0.067 0.000 1.044 23 E HN 0.464 nan 8.360 nan 0.000 0.420 24 I N 2.020 122.457 120.570 -0.222 0.000 2.752 24 I HA -0.045 4.125 4.170 -0.000 0.000 0.289 24 I C 1.517 177.569 176.117 -0.110 0.000 1.197 24 I CA 1.143 62.300 61.300 -0.238 0.000 1.432 24 I CB -0.464 37.429 38.000 -0.179 0.000 1.359 24 I HN 0.922 nan 8.210 nan 0.000 0.571 25 G N 5.530 114.293 108.800 -0.063 0.000 2.162 25 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.260 25 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.260 25 G C 1.021 175.754 174.900 -0.279 0.000 0.976 25 G CA 0.620 45.638 45.100 -0.138 0.000 0.655 25 G HN 0.607 nan 8.290 nan 0.000 0.533 26 M N 0.009 119.448 119.600 -0.268 0.000 2.229 26 M HA 0.190 4.670 4.480 -0.000 0.000 0.264 26 M C 1.435 177.374 176.300 -0.603 0.000 1.063 26 M CA 1.917 57.007 55.300 -0.349 0.000 1.114 26 M CB 0.227 32.684 32.600 -0.237 0.000 1.387 26 M HN 0.335 nan 8.290 nan 0.000 0.420 27 S N 0.397 115.708 115.700 -0.648 0.000 2.235 27 S HA 0.324 4.794 4.470 -0.000 0.000 0.152 27 S C -1.949 172.026 174.600 -1.041 0.000 1.649 27 S CA -1.283 56.309 58.200 -1.014 0.000 1.277 27 S CB 0.551 63.430 63.200 -0.534 0.000 1.299 27 S HN 0.217 nan 8.310 nan 0.000 0.388 28 P HA 0.029 nan 4.420 nan 0.000 0.234 28 P C 0.626 177.730 177.300 -0.326 0.000 1.167 28 P CA 0.398 63.158 63.100 -0.567 0.000 0.763 28 P CB -0.315 31.140 31.700 -0.407 0.000 0.835 29 W N -0.948 120.347 121.300 -0.010 0.000 3.290 29 W HA 0.421 5.081 4.660 -0.000 0.000 0.287 29 W C 0.631 177.183 176.519 0.056 0.000 1.288 29 W CA -0.671 56.680 57.345 0.010 0.000 1.725 29 W CB -1.416 28.040 29.460 -0.008 0.000 1.103 29 W HN -0.149 nan 8.180 nan 0.000 0.670 30 Q N 2.087 121.910 119.800 0.038 0.000 2.311 30 Q HA 0.321 4.661 4.340 -0.000 0.000 0.272 30 Q C -0.759 175.389 176.000 0.246 0.000 1.012 30 Q CA 0.250 56.143 55.803 0.149 0.000 0.891 30 Q CB 0.975 29.711 28.738 -0.004 0.000 1.201 30 Q HN 0.104 nan 8.270 nan 0.000 0.391 31 V N 5.452 125.544 119.914 0.297 0.000 2.735 31 V HA 0.434 4.554 4.120 -0.000 0.000 0.310 31 V C -0.477 175.820 176.094 0.338 0.000 1.061 31 V CA -0.867 61.600 62.300 0.277 0.000 0.913 31 V CB 1.939 33.892 31.823 0.218 0.000 1.005 31 V HN 0.935 nan 8.190 nan 0.000 0.428 32 M N 4.956 124.693 119.600 0.227 0.000 2.149 32 M HA 0.545 5.025 4.480 -0.000 0.000 0.342 32 M C -1.461 174.917 176.300 0.131 0.000 1.068 32 M CA -0.538 54.846 55.300 0.140 0.000 0.991 32 M CB 1.006 33.466 32.600 -0.233 0.000 1.596 32 M HN 0.578 nan 8.290 nan 0.000 0.439 33 L N 5.782 127.102 121.223 0.161 0.000 2.281 33 L HA 0.402 4.742 4.340 -0.000 0.000 0.285 33 L C -1.325 175.656 176.870 0.186 0.000 1.074 33 L CA -0.123 54.804 54.840 0.145 0.000 0.817 33 L CB 0.685 42.810 42.059 0.109 0.000 1.168 33 L HN 0.685 nan 8.230 nan 0.000 0.434 34 F N 4.516 124.457 119.950 -0.014 0.000 2.507 34 F HA 0.487 5.014 4.527 -0.000 0.000 0.325 34 F C 0.409 176.195 175.800 -0.023 0.000 1.116 34 F CA -0.641 57.340 58.000 -0.032 0.000 0.930 34 F CB 1.365 40.332 39.000 -0.055 0.000 1.146 34 F HN 0.421 nan 8.300 nan 0.000 0.447 35 R N 1.642 121.936 120.500 -0.343 0.000 2.611 35 R HA 0.416 4.756 4.340 -0.000 0.000 0.243 35 R C -0.409 175.741 176.300 -0.249 0.000 1.260 35 R CA -0.498 55.457 56.100 -0.242 0.000 1.095 35 R CB 0.638 30.782 30.300 -0.259 0.000 1.259 35 R HN 0.684 nan 8.270 nan 0.000 0.575 36 S N 2.658 118.316 115.700 -0.071 0.000 2.481 36 S HA 0.118 4.587 4.470 -0.000 0.000 0.282 36 S C -1.849 172.705 174.600 -0.077 0.000 1.243 36 S CA -1.007 57.153 58.200 -0.067 0.000 1.078 36 S CB 0.422 63.599 63.200 -0.039 0.000 0.916 36 S HN 0.417 nan 8.310 nan 0.000 0.495 37 P HA 0.133 nan 4.420 nan 0.000 0.274 37 P C -0.798 176.393 177.300 -0.182 0.000 1.246 37 P CA -0.554 62.485 63.100 -0.101 0.000 0.795 37 P CB 0.554 32.203 31.700 -0.085 0.000 1.006 38 Q N 1.037 120.730 119.800 -0.177 0.000 2.296 38 Q HA 0.199 4.539 4.340 -0.000 0.000 0.263 38 Q C 0.060 175.757 176.000 -0.505 0.000 1.026 38 Q CA 0.371 55.966 55.803 -0.347 0.000 0.912 38 Q CB 0.349 29.081 28.738 -0.010 0.000 1.198 38 Q HN 0.478 nan 8.270 nan 0.000 0.407 39 E N 1.496 121.099 120.200 -0.995 0.000 2.388 39 E HA 0.275 4.625 4.350 -0.000 0.000 0.281 39 E C -1.560 174.630 176.600 -0.683 0.000 1.046 39 E CA -1.018 55.019 56.400 -0.605 0.000 0.825 39 E CB 0.556 30.084 29.700 -0.286 0.000 1.243 39 E HN 0.315 nan 8.360 nan 0.000 0.438 40 L N 2.522 123.622 121.223 -0.204 0.000 2.455 40 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 40 L C -0.376 176.477 176.870 -0.027 0.000 1.174 40 L CA 0.247 55.093 54.840 0.010 0.000 0.869 40 L CB 0.371 42.486 42.059 0.093 0.000 1.130 40 L HN 0.857 nan 8.230 nan 0.000 0.474 41 L N 3.708 124.935 121.223 0.006 0.000 2.349 41 L HA 0.237 4.577 4.340 -0.000 0.000 0.200 41 L C 0.359 177.269 176.870 0.066 0.000 1.064 41 L CA 0.248 55.095 54.840 0.012 0.000 0.821 41 L CB 0.342 42.399 42.059 -0.003 0.000 1.027 41 L HN 0.681 nan 8.230 nan 0.000 0.476 42 c N -2.262 116.399 118.600 0.102 0.000 3.211 42 c HA 0.550 5.120 4.570 -0.000 0.000 0.350 42 c C 0.186 174.386 174.090 0.184 0.000 1.413 42 c CA -1.014 55.391 56.329 0.127 0.000 1.203 42 c CB 0.897 43.446 42.510 0.065 0.000 1.506 42 c HN 0.417 nan 8.230 nan 0.000 0.448 43 G N 0.034 108.955 108.800 0.200 0.000 2.511 43 G HA2 0.893 4.853 3.960 -0.000 0.000 0.316 43 G HA3 0.893 4.853 3.960 -0.000 0.000 0.316 43 G C -0.614 174.405 174.900 0.197 0.000 1.210 43 G CA 0.460 45.708 45.100 0.247 0.000 0.969 43 G HN 1.716 nan 8.290 nan 0.000 0.492 44 A N -0.852 122.101 122.820 0.222 0.000 2.511 44 A HA 0.851 5.171 4.320 -0.000 0.000 0.293 44 A C -0.461 177.263 177.584 0.234 0.000 1.098 44 A CA 0.146 52.305 52.037 0.203 0.000 0.643 44 A CB 0.966 20.075 19.000 0.182 0.000 1.302 44 A HN 2.107 nan 8.150 nan 0.000 0.446 45 S N -0.734 115.103 115.700 0.229 0.000 2.546 45 S HA 0.674 5.144 4.470 -0.000 0.000 0.274 45 S C -1.273 173.469 174.600 0.238 0.000 1.121 45 S CA -0.559 57.795 58.200 0.257 0.000 0.887 45 S CB 1.418 64.762 63.200 0.239 0.000 1.094 45 S HN 1.810 nan 8.310 nan 0.000 0.474 46 L N 3.178 124.557 121.223 0.260 0.000 2.278 46 L HA 0.548 4.888 4.340 -0.000 0.000 0.287 46 L C 0.536 177.513 176.870 0.177 0.000 1.072 46 L CA -0.360 54.613 54.840 0.222 0.000 0.819 46 L CB 0.430 42.616 42.059 0.211 0.000 1.176 46 L HN 0.862 nan 8.230 nan 0.000 0.435 47 I N 1.169 121.845 120.570 0.178 0.000 4.057 47 I HA 0.401 4.571 4.170 -0.000 0.000 0.334 47 I C 0.394 176.591 176.117 0.133 0.000 1.308 47 I CA 0.272 61.643 61.300 0.118 0.000 1.125 47 I CB 0.046 38.110 38.000 0.107 0.000 1.034 47 I HN 0.603 nan 8.210 nan 0.000 0.401 48 S N 0.493 116.328 115.700 0.225 0.000 2.703 48 S HA 0.191 4.661 4.470 -0.000 0.000 0.273 48 S C -0.174 174.670 174.600 0.406 0.000 1.178 48 S CA 0.012 58.390 58.200 0.297 0.000 0.838 48 S CB 0.850 64.235 63.200 0.309 0.000 1.178 48 S HN 0.255 nan 8.310 nan 0.000 0.494 49 D N -0.332 120.317 120.400 0.415 0.000 2.371 49 D HA 0.048 4.688 4.640 -0.000 0.000 0.221 49 D C 1.040 177.422 176.300 0.137 0.000 0.986 49 D CA 0.516 54.674 54.000 0.264 0.000 0.899 49 D CB -0.153 40.576 40.800 -0.119 0.000 0.902 49 D HN 0.563 nan 8.370 nan 0.000 0.530 50 R N -1.913 118.672 120.500 0.143 0.000 2.539 50 R HA 0.241 4.581 4.340 -0.000 0.000 0.342 50 R C -1.049 175.113 176.300 -0.230 0.000 0.941 50 R CA -0.457 55.604 56.100 -0.066 0.000 1.146 50 R CB 0.507 30.710 30.300 -0.162 0.000 1.541 50 R HN -0.009 nan 8.270 nan 0.000 0.525 51 W N 0.107 121.463 121.300 0.092 0.000 2.785 51 W HA 0.562 5.222 4.660 -0.000 0.000 0.333 51 W C -0.944 175.634 176.519 0.098 0.000 1.062 51 W CA -0.739 56.653 57.345 0.079 0.000 1.233 51 W CB 2.020 31.505 29.460 0.042 0.000 1.413 51 W HN -0.361 nan 8.180 nan 0.000 0.489 52 V N 4.449 124.571 119.914 0.346 0.000 2.604 52 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 52 V C -0.959 175.302 176.094 0.277 0.000 1.043 52 V CA -1.073 61.384 62.300 0.263 0.000 0.888 52 V CB 1.676 33.615 31.823 0.194 0.000 0.995 52 V HN 0.363 nan 8.190 nan 0.000 0.429 53 L N 4.248 125.615 121.223 0.240 0.000 2.317 53 L HA 0.888 5.228 4.340 -0.000 0.000 0.281 53 L C -0.043 176.946 176.870 0.199 0.000 1.024 53 L CA 0.946 55.923 54.840 0.229 0.000 0.810 53 L CB 1.854 44.039 42.059 0.209 0.000 1.240 53 L HN 0.860 nan 8.230 nan 0.000 0.427 54 T N 2.806 117.468 114.554 0.179 0.000 2.647 54 T HA 0.816 5.166 4.350 -0.000 0.000 0.295 54 T C -1.373 173.371 174.700 0.074 0.000 1.126 54 T CA -0.049 62.124 62.100 0.123 0.000 1.040 54 T CB 1.122 70.046 68.868 0.092 0.000 1.472 54 T HN 0.869 nan 8.240 nan 0.000 0.500 55 A N 0.533 123.344 122.820 -0.016 0.000 2.310 55 A HA 0.733 5.053 4.320 -0.000 0.000 0.299 55 A C 1.459 178.909 177.584 -0.223 0.000 1.147 55 A CA 0.238 52.219 52.037 -0.093 0.000 0.818 55 A CB 0.388 19.300 19.000 -0.147 0.000 1.096 55 A HN 1.186 nan 8.150 nan 0.000 0.495 56 A N 1.331 123.976 122.820 -0.291 0.000 1.940 56 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 56 A C 1.811 179.131 177.584 -0.440 0.000 1.176 56 A CA 1.880 53.608 52.037 -0.514 0.000 0.631 56 A CB -1.035 17.248 19.000 -1.196 0.000 0.814 56 A HN 1.106 nan 8.150 nan 0.000 0.446 57 H N -1.721 117.214 119.070 -0.223 0.000 2.521 57 H HA -0.078 4.478 4.556 -0.000 0.000 0.286 57 H C 1.807 177.152 175.328 0.029 0.000 1.034 57 H CA 1.391 57.460 56.048 0.034 0.000 1.278 57 H CB -0.834 29.026 29.762 0.163 0.000 1.386 57 H HN 0.420 nan 8.280 nan 0.000 0.567 58 c N 1.161 119.455 118.600 -0.511 0.000 2.448 58 c HA 0.184 4.754 4.570 -0.000 0.000 0.280 58 c C 1.502 175.536 174.090 -0.093 0.000 1.398 58 c CA -0.045 56.127 56.329 -0.262 0.000 1.774 58 c CB -0.783 41.586 42.510 -0.235 0.000 1.888 58 c HN 0.339 nan 8.230 nan 0.000 0.519 59 L N -0.810 120.360 121.223 -0.088 0.000 2.304 59 L HA 0.450 4.790 4.340 -0.000 0.000 0.268 59 L C 0.345 177.203 176.870 -0.021 0.000 1.010 59 L CA -0.076 54.740 54.840 -0.041 0.000 0.813 59 L CB 1.107 43.147 42.059 -0.033 0.000 1.315 59 L HN -0.110 nan 8.230 nan 0.000 0.445 60 T N -1.424 113.115 114.554 -0.025 0.000 2.936 60 T HA 0.180 4.530 4.350 -0.000 0.000 0.282 60 T C 0.797 175.482 174.700 -0.026 0.000 1.003 60 T CA -0.336 61.747 62.100 -0.029 0.000 1.005 60 T CB 1.286 70.136 68.868 -0.030 0.000 1.097 60 T HN 0.642 nan 8.240 nan 0.000 0.532 61 E N 1.301 121.481 120.200 -0.034 0.000 2.097 61 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 61 E C 1.757 178.345 176.600 -0.019 0.000 1.000 61 E CA 1.558 57.940 56.400 -0.030 0.000 0.804 61 E CB -0.039 29.633 29.700 -0.046 0.000 0.740 61 E HN 0.463 nan 8.360 nan 0.000 0.454 62 N N 0.781 119.469 118.700 -0.020 0.000 2.515 62 N HA -0.073 4.666 4.740 -0.000 0.000 0.185 62 N C 0.319 175.823 175.510 -0.011 0.000 1.109 62 N CA 0.617 53.658 53.050 -0.014 0.000 0.903 62 N CB 0.147 38.624 38.487 -0.016 0.000 0.969 62 N HN 0.198 nan 8.380 nan 0.000 0.450 63 D N 0.438 120.830 120.400 -0.013 0.000 2.323 63 D HA 0.101 4.741 4.640 -0.000 0.000 0.209 63 D C 0.641 176.936 176.300 -0.008 0.000 0.973 63 D CA 0.461 54.451 54.000 -0.016 0.000 0.874 63 D CB 0.661 41.447 40.800 -0.024 0.000 0.930 63 D HN 0.255 nan 8.370 nan 0.000 0.521 64 L N 0.080 121.307 121.223 0.007 0.000 2.327 64 L HA 0.574 4.914 4.340 -0.000 0.000 0.258 64 L C -0.478 176.424 176.870 0.053 0.000 1.024 64 L CA -1.143 53.716 54.840 0.031 0.000 0.825 64 L CB 2.476 44.552 42.059 0.030 0.000 1.386 64 L HN -0.214 nan 8.230 nan 0.000 0.417 65 L N 0.551 121.831 121.223 0.095 0.000 2.415 65 L HA 0.933 5.273 4.340 -0.000 0.000 0.256 65 L C -1.285 175.645 176.870 0.099 0.000 1.010 65 L CA -0.875 54.017 54.840 0.086 0.000 0.826 65 L CB 2.445 44.557 42.059 0.089 0.000 1.405 65 L HN 0.511 nan 8.230 nan 0.000 0.410 66 V N 0.311 120.265 119.914 0.068 0.000 2.581 66 V HA 0.693 4.813 4.120 -0.000 0.000 0.303 66 V C -0.548 175.570 176.094 0.039 0.000 1.041 66 V CA -0.674 61.670 62.300 0.073 0.000 0.907 66 V CB 1.643 33.516 31.823 0.083 0.000 0.994 66 V HN 0.936 nan 8.190 nan 0.000 0.442 67 R N 4.259 124.771 120.500 0.020 0.000 2.439 67 R HA 0.760 5.100 4.340 -0.000 0.000 0.310 67 R C -1.133 175.185 176.300 0.031 0.000 0.955 67 R CA -0.497 55.587 56.100 -0.028 0.000 0.853 67 R CB 1.995 32.198 30.300 -0.160 0.000 1.171 67 R HN 0.781 nan 8.270 nan 0.000 0.449 68 I N 0.400 121.004 120.570 0.056 0.000 2.603 68 I HA 0.462 4.632 4.170 -0.000 0.000 0.300 68 I C 1.034 177.206 176.117 0.092 0.000 1.017 68 I CA -0.650 60.714 61.300 0.106 0.000 1.098 68 I CB 2.094 40.168 38.000 0.124 0.000 1.279 68 I HN 0.873 nan 8.210 nan 0.000 0.437 69 G N 3.031 111.904 108.800 0.122 0.000 2.141 69 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.242 69 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.242 69 G C 0.119 175.064 174.900 0.074 0.000 0.982 69 G CA -0.295 44.871 45.100 0.110 0.000 0.662 69 G HN 0.599 nan 8.290 nan 0.000 0.527 70 K N -1.098 119.390 120.400 0.145 0.000 2.126 70 K HA 0.577 4.897 4.320 -0.000 0.000 0.257 70 K C 0.765 177.592 176.600 0.378 0.000 1.007 70 K CA -0.201 56.193 56.287 0.177 0.000 0.928 70 K CB 1.121 33.661 32.500 0.066 0.000 1.013 70 K HN 0.332 nan 8.250 nan 0.000 0.473 71 H N -0.305 118.880 119.070 0.191 0.000 2.027 71 H HA 0.111 4.667 4.556 -0.000 0.000 0.209 71 H C 0.145 175.667 175.328 0.323 0.000 0.903 71 H CA 0.266 56.442 56.048 0.213 0.000 1.078 71 H CB 0.225 30.014 29.762 0.044 0.000 1.248 71 H HN 0.487 nan 8.280 nan 0.000 0.432 72 S N 0.723 116.499 115.700 0.128 0.000 2.560 72 S HA 0.016 4.486 4.470 -0.000 0.000 0.284 72 S C 1.510 176.116 174.600 0.010 0.000 1.327 72 S CA 0.003 58.231 58.200 0.046 0.000 1.055 72 S CB 0.658 63.869 63.200 0.017 0.000 0.868 72 S HN 0.558 nan 8.310 nan 0.000 0.506 73 R N 1.877 122.386 120.500 0.014 0.000 2.090 73 R HA -0.054 4.286 4.340 -0.000 0.000 0.228 73 R C 1.893 178.060 176.300 -0.221 0.000 1.110 73 R CA 2.008 57.974 56.100 -0.222 0.000 0.973 73 R CB -0.492 29.837 30.300 0.048 0.000 0.869 73 R HN 0.858 nan 8.270 nan 0.000 0.440 74 T N -2.748 111.752 114.554 -0.090 0.000 2.978 74 T HA 0.152 4.502 4.350 -0.000 0.000 0.248 74 T C 0.909 175.579 174.700 -0.050 0.000 1.018 74 T CA -0.446 61.620 62.100 -0.057 0.000 1.026 74 T CB -0.037 68.830 68.868 -0.002 0.000 1.032 74 T HN 0.087 nan 8.240 nan 0.000 0.485 75 R N 0.716 121.192 120.500 -0.039 0.000 2.590 75 R HA 0.351 4.691 4.340 -0.000 0.000 0.274 75 R C 0.046 176.338 176.300 -0.013 0.000 1.061 75 R CA -0.623 55.468 56.100 -0.016 0.000 1.081 75 R CB 0.137 30.425 30.300 -0.019 0.000 0.984 75 R HN 0.511 nan 8.270 nan 0.000 0.448 76 Y N 2.962 123.198 120.300 -0.106 0.000 2.455 76 Y HA 0.359 4.909 4.550 -0.000 0.000 0.398 76 Y C -0.231 175.610 175.900 -0.099 0.000 1.386 76 Y CA -0.692 57.333 58.100 -0.125 0.000 1.816 76 Y CB 0.676 39.073 38.460 -0.106 0.000 1.740 76 Y HN 0.622 nan 8.280 nan 0.000 0.612 77 R N 1.235 121.264 120.500 -0.785 0.000 2.633 77 R HA 0.168 4.508 4.340 -0.000 0.000 0.256 77 R C -1.163 174.946 176.300 -0.318 0.000 1.131 77 R CA -0.150 55.572 56.100 -0.631 0.000 0.994 77 R CB 0.521 30.625 30.300 -0.326 0.000 1.261 77 R HN 0.935 nan 8.270 nan 0.000 0.446 78 N N 3.044 121.611 118.700 -0.222 0.000 2.909 78 N HA -0.203 4.537 4.740 -0.000 0.000 0.242 78 N C 0.166 175.604 175.510 -0.120 0.000 0.975 78 N CA 1.789 54.769 53.050 -0.117 0.000 0.921 78 N CB -0.709 37.730 38.487 -0.080 0.000 1.112 78 N HN 0.580 nan 8.380 nan 0.000 0.581 79 I N 0.111 120.557 120.570 -0.206 0.000 3.746 79 I HA 0.022 4.192 4.170 -0.000 0.000 0.262 79 I C 1.214 177.231 176.117 -0.166 0.000 1.153 79 I CA 0.402 61.548 61.300 -0.257 0.000 1.395 79 I CB -0.388 37.336 38.000 -0.460 0.000 1.589 79 I HN 0.197 nan 8.210 nan 0.000 0.441 80 E N 2.931 123.012 120.200 -0.199 0.000 2.345 80 E HA 0.284 4.634 4.350 -0.000 0.000 0.259 80 E C -0.392 176.182 176.600 -0.043 0.000 1.117 80 E CA -0.497 55.839 56.400 -0.106 0.000 0.913 80 E CB 1.426 31.048 29.700 -0.130 0.000 1.057 80 E HN -0.027 nan 8.360 nan 0.000 0.432 81 K N 2.293 122.701 120.400 0.013 0.000 2.426 81 K HA 0.396 4.716 4.320 -0.000 0.000 0.254 81 K C -1.619 175.007 176.600 0.042 0.000 0.936 81 K CA -0.507 55.806 56.287 0.042 0.000 0.801 81 K CB 1.241 33.780 32.500 0.065 0.000 1.139 81 K HN 0.635 nan 8.250 nan 0.000 0.424 82 I N 3.288 123.887 120.570 0.049 0.000 2.339 82 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 82 I C -0.538 175.594 176.117 0.025 0.000 0.994 82 I CA -0.665 60.651 61.300 0.028 0.000 1.191 82 I CB 1.948 39.960 38.000 0.020 0.000 1.343 82 I HN 0.555 nan 8.210 nan 0.000 0.458 83 S N 6.715 122.429 115.700 0.025 0.000 2.536 83 S HA 0.647 5.117 4.470 -0.000 0.000 0.298 83 S C -0.322 174.287 174.600 0.015 0.000 1.083 83 S CA -0.774 57.438 58.200 0.019 0.000 0.995 83 S CB 2.123 65.338 63.200 0.024 0.000 1.058 83 S HN 0.457 nan 8.310 nan 0.000 0.488 84 M N 2.134 121.735 119.600 0.002 0.000 2.368 84 M HA 0.497 4.976 4.480 -0.000 0.000 0.311 84 M C -0.930 175.361 176.300 -0.015 0.000 1.168 84 M CA -0.500 54.799 55.300 -0.002 0.000 1.044 84 M CB 0.646 33.241 32.600 -0.008 0.000 1.506 84 M HN 0.368 nan 8.290 nan 0.000 0.475 85 L N 0.883 122.096 121.223 -0.017 0.000 2.309 85 L HA 0.286 4.626 4.340 -0.000 0.000 0.282 85 L C 0.889 177.727 176.870 -0.052 0.000 1.036 85 L CA -0.220 54.599 54.840 -0.034 0.000 0.806 85 L CB 1.519 43.567 42.059 -0.019 0.000 1.220 85 L HN 0.802 nan 8.230 nan 0.000 0.429 86 E N 2.958 123.110 120.200 -0.080 0.000 2.075 86 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 86 E C 0.222 176.766 176.600 -0.094 0.000 0.969 86 E CA 0.750 57.102 56.400 -0.079 0.000 0.815 86 E CB 0.618 30.261 29.700 -0.094 0.000 0.776 86 E HN 0.505 nan 8.360 nan 0.000 0.457 87 K N -0.228 120.103 120.400 -0.115 0.000 2.562 87 K HA 0.377 4.697 4.320 -0.000 0.000 0.267 87 K C -1.776 174.737 176.600 -0.146 0.000 0.938 87 K CA -0.590 55.582 56.287 -0.193 0.000 0.840 87 K CB 1.315 33.624 32.500 -0.318 0.000 1.390 87 K HN 0.032 nan 8.250 nan 0.000 0.428 88 I N 3.453 123.893 120.570 -0.217 0.000 2.441 88 I HA 0.362 4.532 4.170 -0.000 0.000 0.295 88 I C -1.264 174.746 176.117 -0.179 0.000 0.994 88 I CA -0.874 60.392 61.300 -0.057 0.000 1.144 88 I CB 1.237 39.224 38.000 -0.022 0.000 1.314 88 I HN 0.517 nan 8.210 nan 0.000 0.445 89 Y N 6.238 126.622 120.300 0.139 0.000 2.326 89 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 89 Y C -0.194 175.902 175.900 0.326 0.000 0.962 89 Y CA -0.896 57.327 58.100 0.205 0.000 1.167 89 Y CB 1.221 39.805 38.460 0.207 0.000 1.148 89 Y HN 0.206 nan 8.280 nan 0.000 0.463 90 I N 3.170 123.954 120.570 0.356 0.000 2.392 90 I HA 0.129 4.299 4.170 -0.000 0.000 0.295 90 I C 0.555 176.776 176.117 0.173 0.000 0.985 90 I CA -0.796 60.631 61.300 0.212 0.000 1.221 90 I CB 0.902 38.980 38.000 0.130 0.000 1.366 90 I HN 0.654 nan 8.210 nan 0.000 0.467 91 H N 8.497 127.391 119.070 -0.293 0.000 3.070 91 H HA 0.034 4.590 4.556 -0.000 0.000 0.313 91 H C -1.488 173.761 175.328 -0.132 0.000 0.997 91 H CA -0.756 54.901 56.048 -0.652 0.000 1.438 91 H CB 1.201 30.423 29.762 -0.900 0.000 1.455 91 H HN 0.323 nan 8.280 nan 0.000 0.575 92 P HA -0.116 nan 4.420 nan 0.000 0.222 92 P C 0.534 177.958 177.300 0.207 0.000 1.147 92 P CA 1.059 64.239 63.100 0.133 0.000 0.790 92 P CB 0.346 32.102 31.700 0.093 0.000 0.780 93 R N -1.394 119.331 120.500 0.375 0.000 2.427 93 R HA 0.108 4.447 4.340 -0.000 0.000 0.262 93 R C 0.479 176.816 176.300 0.062 0.000 0.943 93 R CA -0.697 55.500 56.100 0.161 0.000 1.081 93 R CB -0.995 29.361 30.300 0.092 0.000 1.166 93 R HN 0.199 nan 8.270 nan 0.000 0.534 94 Y N 2.904 123.204 120.300 0.001 0.000 2.729 94 Y HA -0.031 4.519 4.550 -0.000 0.000 0.331 94 Y C 0.015 175.903 175.900 -0.020 0.000 1.208 94 Y CA -0.643 57.442 58.100 -0.026 0.000 1.521 94 Y CB 0.137 38.635 38.460 0.063 0.000 1.233 94 Y HN -0.115 nan 8.280 nan 0.000 0.539 95 N N 8.684 127.211 118.700 -0.288 0.000 2.801 95 N HA 0.041 4.781 4.740 -0.000 0.000 0.235 95 N C -0.426 174.712 175.510 -0.619 0.000 1.069 95 N CA -0.634 52.130 53.050 -0.476 0.000 0.946 95 N CB -0.170 38.137 38.487 -0.299 0.000 1.212 95 N HN 0.815 nan 8.380 nan 0.000 0.509 96 W N 3.817 124.615 121.300 -0.837 0.000 2.423 96 W HA 0.206 4.866 4.660 -0.000 0.000 0.447 96 W C 0.421 176.734 176.519 -0.343 0.000 0.711 96 W CA -0.540 56.424 57.345 -0.636 0.000 2.283 96 W CB -0.811 28.290 29.460 -0.599 0.000 0.914 96 W HN 0.396 nan 8.180 nan 0.000 0.641 97 E N 2.334 122.315 120.200 -0.366 0.000 2.332 97 E HA -0.360 3.990 4.350 -0.000 0.000 0.243 97 E C 1.288 177.695 176.600 -0.322 0.000 1.088 97 E CA 2.775 59.000 56.400 -0.291 0.000 1.048 97 E CB -0.322 29.219 29.700 -0.264 0.000 0.911 97 E HN 0.452 nan 8.360 nan 0.000 0.487 98 N N -1.362 117.134 118.700 -0.340 0.000 2.116 98 N HA 0.078 4.818 4.740 -0.000 0.000 0.230 98 N C -0.063 175.184 175.510 -0.438 0.000 1.326 98 N CA -0.084 52.701 53.050 -0.441 0.000 0.867 98 N CB 0.551 38.853 38.487 -0.308 0.000 1.174 98 N HN 0.107 nan 8.380 nan 0.000 0.506 99 L N 0.781 121.839 121.223 -0.275 0.000 3.898 99 L HA -0.200 4.140 4.340 -0.000 0.000 0.407 99 L C -0.525 176.389 176.870 0.073 0.000 1.207 99 L CA 0.387 55.197 54.840 -0.049 0.000 0.931 99 L CB -2.196 39.814 42.059 -0.082 0.000 2.014 99 L HN 0.429 nan 8.230 nan 0.000 0.858 100 D N 0.829 121.219 120.400 -0.017 0.000 2.443 100 D HA 0.305 4.945 4.640 -0.000 0.000 0.239 100 D C 0.907 177.223 176.300 0.027 0.000 1.136 100 D CA 0.398 54.404 54.000 0.009 0.000 0.879 100 D CB 0.395 41.158 40.800 -0.062 0.000 1.195 100 D HN 0.242 nan 8.370 nan 0.000 0.443 101 R N 1.493 121.973 120.500 -0.032 0.000 3.336 101 R HA -0.206 4.134 4.340 -0.000 0.000 0.260 101 R C -0.833 175.453 176.300 -0.025 0.000 1.032 101 R CA 0.546 56.539 56.100 -0.178 0.000 0.693 101 R CB -1.597 28.388 30.300 -0.525 0.000 1.134 101 R HN 0.465 nan 8.270 nan 0.000 0.433 102 D N 1.393 121.848 120.400 0.091 0.000 2.551 102 D HA 0.310 4.950 4.640 -0.000 0.000 0.223 102 D C -0.222 176.068 176.300 -0.018 0.000 1.144 102 D CA 0.135 54.185 54.000 0.083 0.000 1.025 102 D CB 0.122 41.077 40.800 0.259 0.000 1.085 102 D HN 0.389 nan 8.370 nan 0.000 0.506 103 I N 1.050 121.543 120.570 -0.128 0.000 2.752 103 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 103 I C -1.821 174.265 176.117 -0.053 0.000 1.219 103 I CA -0.606 60.668 61.300 -0.042 0.000 1.030 103 I CB 1.740 39.751 38.000 0.019 0.000 1.259 103 I HN 0.267 nan 8.210 nan 0.000 0.423 104 A N 7.197 130.096 122.820 0.132 0.000 2.572 104 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 104 A C -2.077 175.742 177.584 0.393 0.000 1.072 104 A CA -0.530 51.670 52.037 0.271 0.000 0.691 104 A CB 1.794 20.864 19.000 0.117 0.000 1.291 104 A HN 0.635 nan 8.150 nan 0.000 0.404 105 L N 1.206 122.730 121.223 0.501 0.000 2.342 105 L HA 0.707 5.047 4.340 -0.000 0.000 0.271 105 L C -0.527 176.631 176.870 0.481 0.000 1.008 105 L CA -0.366 54.740 54.840 0.444 0.000 0.818 105 L CB 2.106 44.349 42.059 0.306 0.000 1.296 105 L HN 0.759 nan 8.230 nan 0.000 0.427 106 M N 3.124 122.975 119.600 0.417 0.000 2.259 106 M HA 0.390 4.870 4.480 -0.000 0.000 0.304 106 M C -0.843 175.513 176.300 0.093 0.000 1.019 106 M CA -0.503 54.949 55.300 0.254 0.000 0.922 106 M CB 2.377 35.068 32.600 0.152 0.000 1.600 106 M HN 0.344 nan 8.290 nan 0.000 0.433 107 K N 4.026 124.324 120.400 -0.171 0.000 2.211 107 K HA 0.569 4.889 4.320 -0.000 0.000 0.275 107 K C -1.014 175.375 176.600 -0.351 0.000 1.024 107 K CA -0.448 55.412 56.287 -0.712 0.000 0.887 107 K CB 0.924 32.888 32.500 -0.893 0.000 1.084 107 K HN 0.720 nan 8.250 nan 0.000 0.463 108 L N 4.455 125.485 121.223 -0.322 0.000 2.452 108 L HA 0.110 4.450 4.340 -0.000 0.000 0.267 108 L C 1.535 178.314 176.870 -0.152 0.000 1.188 108 L CA -0.130 54.614 54.840 -0.160 0.000 0.821 108 L CB 0.596 42.595 42.059 -0.100 0.000 1.102 108 L HN 0.743 nan 8.230 nan 0.000 0.470 109 K N 0.980 121.327 120.400 -0.088 0.000 2.147 109 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 109 K C -0.008 176.554 176.600 -0.062 0.000 1.049 109 K CA 1.316 57.563 56.287 -0.067 0.000 0.936 109 K CB 0.086 32.561 32.500 -0.041 0.000 0.722 109 K HN 0.542 nan 8.250 nan 0.000 0.446 110 K N -0.007 120.358 120.400 -0.060 0.000 2.551 110 K HA 0.340 4.660 4.320 -0.000 0.000 0.269 110 K C -3.115 173.453 176.600 -0.052 0.000 0.949 110 K CA -1.967 54.289 56.287 -0.051 0.000 0.849 110 K CB 1.756 34.236 32.500 -0.033 0.000 1.411 110 K HN -0.296 nan 8.250 nan 0.000 0.432 111 P HA -0.004 nan 4.420 nan 0.000 0.269 111 P C -0.080 177.192 177.300 -0.046 0.000 1.215 111 P CA -0.473 62.595 63.100 -0.053 0.000 0.780 111 P CB 0.749 32.409 31.700 -0.068 0.000 0.898 112 V N -1.617 118.278 119.914 -0.032 0.000 2.732 112 V HA 0.815 4.935 4.120 -0.000 0.000 0.310 112 V C -0.009 176.020 176.094 -0.107 0.000 1.053 112 V CA -1.329 60.967 62.300 -0.007 0.000 0.957 112 V CB 1.072 32.950 31.823 0.092 0.000 1.018 112 V HN 0.701 nan 8.190 nan 0.000 0.452 113 A N 3.265 126.047 122.820 -0.064 0.000 2.327 113 A HA 0.778 5.098 4.320 -0.000 0.000 0.283 113 A C -0.396 177.224 177.584 0.060 0.000 1.127 113 A CA -0.371 51.592 52.037 -0.124 0.000 0.810 113 A CB 0.032 19.006 19.000 -0.043 0.000 1.066 113 A HN 0.678 nan 8.150 nan 0.000 0.492 114 F N 1.247 121.229 119.950 0.054 0.000 2.403 114 F HA 0.561 5.088 4.527 -0.000 0.000 0.320 114 F C 1.299 177.147 175.800 0.081 0.000 1.176 114 F CA -0.165 57.882 58.000 0.079 0.000 1.206 114 F CB 1.008 40.065 39.000 0.095 0.000 1.235 114 F HN 0.768 nan 8.300 nan 0.000 0.565 115 S N -0.818 115.061 115.700 0.299 0.000 2.790 115 S HA 0.339 4.809 4.470 -0.000 0.000 0.292 115 S C -0.040 174.562 174.600 0.003 0.000 1.197 115 S CA -0.741 57.542 58.200 0.139 0.000 0.851 115 S CB 1.199 64.496 63.200 0.161 0.000 1.217 115 S HN 0.340 nan 8.310 nan 0.000 0.526 116 D N -0.080 120.183 120.400 -0.227 0.000 2.310 116 D HA 0.078 4.718 4.640 -0.000 0.000 0.212 116 D C 0.592 176.558 176.300 -0.557 0.000 0.965 116 D CA 1.368 55.075 54.000 -0.488 0.000 0.879 116 D CB -0.264 40.054 40.800 -0.805 0.000 0.921 116 D HN 0.584 nan 8.370 nan 0.000 0.510 117 Y N -0.698 119.588 120.300 -0.025 0.000 2.445 117 Y HA 0.374 4.924 4.550 -0.000 0.000 0.247 117 Y C 0.634 176.516 175.900 -0.031 0.000 1.129 117 Y CA -0.243 57.825 58.100 -0.053 0.000 1.251 117 Y CB 0.872 39.311 38.460 -0.035 0.000 1.176 117 Y HN -0.198 nan 8.280 nan 0.000 0.522 118 I N 0.443 121.098 120.570 0.141 0.000 2.468 118 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 118 I C -1.286 174.896 176.117 0.109 0.000 1.038 118 I CA -0.503 60.886 61.300 0.148 0.000 1.083 118 I CB 1.573 39.708 38.000 0.226 0.000 1.223 118 I HN 0.036 nan 8.210 nan 0.000 0.443 119 H N 7.146 126.136 119.070 -0.133 0.000 3.112 119 H HA 0.416 4.972 4.556 -0.000 0.000 0.347 119 H C -2.953 172.291 175.328 -0.141 0.000 1.188 119 H CA -0.983 54.851 56.048 -0.356 0.000 1.240 119 H CB 3.133 32.786 29.762 -0.182 0.000 1.920 119 H HN 0.198 nan 8.280 nan 0.000 0.535 120 P HA 0.126 nan 4.420 nan 0.000 0.278 120 P C -0.604 176.710 177.300 0.023 0.000 1.238 120 P CA -0.329 62.660 63.100 -0.185 0.000 0.794 120 P CB 1.867 33.375 31.700 -0.320 0.000 0.955 121 V N 3.019 122.881 119.914 -0.088 0.000 2.863 121 V HA 0.217 4.337 4.120 -0.000 0.000 0.307 121 V C -0.018 175.878 176.094 -0.331 0.000 1.061 121 V CA -0.369 61.592 62.300 -0.565 0.000 1.024 121 V CB 1.117 32.344 31.823 -0.992 0.000 1.049 121 V HN 0.697 nan 8.190 nan 0.000 0.471 122 C N 5.543 124.588 119.300 -0.424 0.000 2.459 122 C HA 0.484 4.944 4.460 -0.000 0.000 0.374 122 C C 0.227 175.142 174.990 -0.126 0.000 1.241 122 C CA -0.852 57.961 59.018 -0.341 0.000 2.352 122 C CB 0.010 27.269 27.740 -0.801 0.000 2.490 122 C HN 0.727 nan 8.230 nan 0.000 0.583 123 L N 4.697 125.944 121.223 0.041 0.000 2.334 123 L HA 0.394 4.734 4.340 -0.000 0.000 0.277 123 L C -1.798 175.303 176.870 0.385 0.000 1.075 123 L CA -1.339 53.614 54.840 0.187 0.000 0.804 123 L CB 0.796 42.938 42.059 0.138 0.000 1.174 123 L HN 0.466 nan 8.230 nan 0.000 0.438 124 P HA 0.069 nan 4.420 nan 0.000 0.271 124 P C -1.408 176.057 177.300 0.274 0.000 1.218 124 P CA -0.342 62.930 63.100 0.286 0.000 0.780 124 P CB 0.840 32.632 31.700 0.155 0.000 0.901 125 D N 2.194 122.633 120.400 0.065 0.000 2.437 125 D HA 0.122 4.761 4.640 -0.000 0.000 0.259 125 D C 1.203 177.373 176.300 -0.217 0.000 1.118 125 D CA -0.750 53.298 54.000 0.081 0.000 1.017 125 D CB 1.417 42.237 40.800 0.034 0.000 1.120 125 D HN 0.401 nan 8.370 nan 0.000 0.541 126 R N -0.128 120.269 120.500 -0.172 0.000 2.115 126 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 126 R C 1.327 177.371 176.300 -0.427 0.000 1.111 126 R CA 1.162 56.946 56.100 -0.527 0.000 0.976 126 R CB -0.339 29.905 30.300 -0.093 0.000 0.870 126 R HN 0.468 nan 8.270 nan 0.000 0.445 127 E N 0.835 120.880 120.200 -0.258 0.000 2.107 127 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 127 E C -0.017 176.418 176.600 -0.275 0.000 0.982 127 E CA 0.986 57.254 56.400 -0.219 0.000 0.809 127 E CB 0.119 29.733 29.700 -0.143 0.000 0.756 127 E HN 0.231 nan 8.360 nan 0.000 0.459 128 T N 1.596 115.940 114.554 -0.349 0.000 2.784 128 T HA 0.102 4.452 4.350 -0.000 0.000 0.291 128 T C 0.851 175.323 174.700 -0.380 0.000 0.942 128 T CA 0.404 62.251 62.100 -0.422 0.000 1.161 128 T CB 0.368 68.819 68.868 -0.696 0.000 0.885 128 T HN 0.221 nan 8.240 nan 0.000 0.534 129 L N 1.372 122.530 121.223 -0.110 0.000 2.614 129 L HA -0.150 4.190 4.340 -0.000 0.000 0.457 129 L C 0.405 177.183 176.870 -0.154 0.000 0.720 129 L CA 0.502 55.334 54.840 -0.013 0.000 2.903 129 L CB -1.126 40.906 42.059 -0.044 0.000 0.873 129 L HN 0.550 nan 8.230 nan 0.000 0.686 130 L N 3.252 124.304 121.223 -0.285 0.000 2.387 130 L HA 0.239 4.579 4.340 -0.000 0.000 0.267 130 L C 0.214 176.829 176.870 -0.425 0.000 1.197 130 L CA 0.362 54.966 54.840 -0.393 0.000 1.070 130 L CB 0.066 41.880 42.059 -0.410 0.000 1.349 130 L HN 0.162 nan 8.230 nan 0.000 0.422 131 Q N 1.643 121.104 119.800 -0.564 0.000 2.359 131 Q HA 0.524 4.864 4.340 -0.000 0.000 0.274 131 Q C -0.428 175.266 176.000 -0.510 0.000 1.074 131 Q CA -0.700 54.694 55.803 -0.681 0.000 0.810 131 Q CB 2.699 30.671 28.738 -1.276 0.000 1.342 131 Q HN 0.479 nan 8.270 nan 0.000 0.427 132 A N 0.321 122.946 122.820 -0.325 0.000 2.511 132 A HA 0.457 4.777 4.320 -0.000 0.000 0.242 132 A C 1.223 178.753 177.584 -0.090 0.000 1.069 132 A CA 1.297 53.223 52.037 -0.186 0.000 0.763 132 A CB -0.465 18.451 19.000 -0.141 0.000 1.001 132 A HN 1.118 nan 8.150 nan 0.000 0.498 133 G N 0.582 109.375 108.800 -0.012 0.000 2.268 133 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.240 133 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.240 133 G C 0.094 175.119 174.900 0.208 0.000 1.010 133 G CA 0.370 45.523 45.100 0.088 0.000 0.618 133 G HN 0.773 nan 8.290 nan 0.000 0.516 134 Y N 2.057 122.314 120.300 -0.072 0.000 2.425 134 Y HA 0.528 5.078 4.550 -0.000 0.000 0.331 134 Y C 1.177 177.049 175.900 -0.046 0.000 1.157 134 Y CA -0.604 57.456 58.100 -0.066 0.000 1.372 134 Y CB 0.626 39.033 38.460 -0.088 0.000 1.253 134 Y HN 0.142 nan 8.280 nan 0.000 0.536 135 K N 1.807 122.249 120.400 0.070 0.000 2.130 135 K HA 0.659 4.979 4.320 -0.000 0.000 0.268 135 K C 0.331 176.892 176.600 -0.066 0.000 0.983 135 K CA -0.574 55.719 56.287 0.011 0.000 0.893 135 K CB 1.399 33.889 32.500 -0.017 0.000 1.066 135 K HN 0.849 nan 8.250 nan 0.000 0.450 136 G N 1.008 109.660 108.800 -0.247 0.000 2.788 136 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 136 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 136 G C -1.369 173.114 174.900 -0.694 0.000 1.305 136 G CA -0.669 43.950 45.100 -0.803 0.000 1.005 136 G HN 0.520 nan 8.290 nan 0.000 0.496 137 R N -0.425 119.699 120.500 -0.627 0.000 2.534 137 R HA 0.632 4.972 4.340 -0.000 0.000 0.301 137 R C -1.556 174.618 176.300 -0.209 0.000 0.961 137 R CA -0.429 55.517 56.100 -0.257 0.000 0.871 137 R CB 2.052 32.335 30.300 -0.028 0.000 1.170 137 R HN 0.322 nan 8.270 nan 0.000 0.446 138 V N 3.040 122.920 119.914 -0.056 0.000 2.628 138 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 138 V C -0.321 175.792 176.094 0.032 0.000 1.045 138 V CA -0.628 61.721 62.300 0.080 0.000 0.905 138 V CB 2.044 34.003 31.823 0.227 0.000 0.997 138 V HN 1.006 nan 8.190 nan 0.000 0.436 139 T N 0.391 114.958 114.554 0.022 0.000 2.900 139 T HA 0.953 5.303 4.350 -0.000 0.000 0.295 139 T C -0.213 174.414 174.700 -0.122 0.000 1.044 139 T CA -0.295 61.748 62.100 -0.094 0.000 0.995 139 T CB 2.089 70.866 68.868 -0.151 0.000 1.072 139 T HN 1.424 nan 8.240 nan 0.000 0.473 140 G N -0.062 108.576 108.800 -0.270 0.000 2.322 140 G HA2 0.410 4.370 3.960 -0.000 0.000 0.295 140 G HA3 0.410 4.370 3.960 -0.000 0.000 0.295 140 G C -1.297 173.422 174.900 -0.302 0.000 1.369 140 G CA -0.854 44.103 45.100 -0.237 0.000 0.821 140 G HN 0.664 nan 8.290 nan 0.000 0.536 141 W N 1.069 122.395 121.300 0.044 0.000 2.966 141 W HA 0.378 5.038 4.660 -0.000 0.000 0.406 141 W C 1.082 177.626 176.519 0.042 0.000 1.027 141 W CA -0.122 57.241 57.345 0.030 0.000 1.930 141 W CB 0.879 30.358 29.460 0.033 0.000 1.144 141 W HN 0.809 nan 8.180 nan 0.000 0.626 142 G N 1.395 110.323 108.800 0.213 0.000 2.611 142 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.273 142 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.273 142 G C 0.399 175.368 174.900 0.116 0.000 1.305 142 G CA -0.494 44.701 45.100 0.160 0.000 1.010 142 G HN -0.094 nan 8.290 nan 0.000 0.509 143 N N -0.604 118.154 118.700 0.096 0.000 2.345 143 N HA -0.020 4.720 4.740 -0.000 0.000 0.243 143 N C 1.285 176.822 175.510 0.045 0.000 1.246 143 N CA 0.019 53.111 53.050 0.070 0.000 0.863 143 N CB 1.202 39.729 38.487 0.067 0.000 1.096 143 N HN 0.322 nan 8.380 nan 0.000 0.446 144 L N 0.232 121.468 121.223 0.022 0.000 2.477 144 L HA 0.100 4.440 4.340 -0.000 0.000 0.220 144 L C 0.098 176.952 176.870 -0.027 0.000 1.106 144 L CA 0.756 55.595 54.840 -0.001 0.000 0.851 144 L CB 0.004 42.056 42.059 -0.011 0.000 0.994 144 L HN 0.281 nan 8.230 nan 0.000 0.462 145 K N -0.620 119.754 120.400 -0.043 0.000 2.318 145 K HA 0.189 4.509 4.320 -0.000 0.000 0.249 145 K C 0.527 177.098 176.600 -0.049 0.000 0.942 145 K CA -0.400 55.837 56.287 -0.084 0.000 0.808 145 K CB 2.238 34.620 32.500 -0.196 0.000 1.189 145 K HN -0.163 nan 8.250 nan 0.000 0.428 146 E N 1.278 121.448 120.200 -0.051 0.000 2.042 146 E HA -0.132 4.218 4.350 -0.000 0.000 0.189 146 E C 0.478 177.070 176.600 -0.013 0.000 0.974 146 E CA 1.548 57.940 56.400 -0.014 0.000 0.806 146 E CB 0.081 29.773 29.700 -0.012 0.000 0.769 146 E HN 0.716 nan 8.360 nan 0.000 0.451 147 T N 0.834 115.345 114.554 -0.073 0.000 1.994 147 T HA -0.275 4.075 4.350 -0.000 0.000 0.164 147 T C 1.544 176.302 174.700 0.097 0.000 1.867 147 T CA 2.138 64.189 62.100 -0.081 0.000 1.072 147 T CB -1.118 67.561 68.868 -0.316 0.000 0.852 147 T HN 0.766 nan 8.240 nan 0.000 0.387 148 W N -0.170 121.142 121.300 0.020 0.000 1.807 148 W HA 0.628 5.288 4.660 -0.000 0.000 0.251 148 W C -0.063 176.468 176.519 0.020 0.000 0.848 148 W CA -0.606 56.751 57.345 0.019 0.000 1.157 148 W CB 0.670 30.140 29.460 0.016 0.000 0.992 148 W HN 0.311 nan 8.180 nan 0.000 0.506 149 K N 1.317 121.839 120.400 0.204 0.000 2.614 149 K HA 0.319 4.639 4.320 -0.000 0.000 0.198 149 K C 0.213 176.819 176.600 0.009 0.000 1.338 149 K CA 0.473 56.809 56.287 0.081 0.000 1.066 149 K CB 0.846 33.408 32.500 0.104 0.000 1.119 149 K HN 0.223 nan 8.250 nan 0.000 0.609 150 G N 1.532 110.351 108.800 0.033 0.000 2.862 150 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 150 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 150 G C -1.164 173.763 174.900 0.046 0.000 1.134 150 G CA -0.835 44.275 45.100 0.017 0.000 0.791 150 G HN 0.004 nan 8.290 nan 0.000 0.592 151 Q N 2.063 121.895 119.800 0.054 0.000 2.323 151 Q HA 0.537 4.877 4.340 -0.000 0.000 0.271 151 Q C -2.281 173.760 176.000 0.068 0.000 1.048 151 Q CA -1.715 54.132 55.803 0.073 0.000 0.792 151 Q CB 3.422 32.208 28.738 0.080 0.000 1.280 151 Q HN 0.591 nan 8.270 nan 0.000 0.441 152 P HA 0.076 nan 4.420 nan 0.000 0.281 152 P C 0.219 177.572 177.300 0.087 0.000 1.249 152 P CA -0.173 62.969 63.100 0.071 0.000 0.810 152 P CB 1.741 33.476 31.700 0.059 0.000 1.008 153 S N 1.181 116.911 115.700 0.050 0.000 2.414 153 S HA 0.036 4.506 4.470 -0.000 0.000 0.227 153 S C 0.893 175.517 174.600 0.041 0.000 1.022 153 S CA 0.891 59.118 58.200 0.044 0.000 0.958 153 S CB -0.450 62.765 63.200 0.025 0.000 0.797 153 S HN 0.470 nan 8.310 nan 0.000 0.493 154 V N -1.029 118.879 119.914 -0.010 0.000 3.160 154 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 154 V C -0.355 175.628 176.094 -0.186 0.000 1.181 154 V CA -1.533 60.674 62.300 -0.155 0.000 1.047 154 V CB 1.110 32.621 31.823 -0.520 0.000 1.068 154 V HN 0.198 nan 8.190 nan 0.000 0.441 155 L N 2.575 123.564 121.223 -0.391 0.000 2.593 155 L HA 0.242 4.582 4.340 -0.000 0.000 0.287 155 L C 0.184 176.802 176.870 -0.420 0.000 1.243 155 L CA 1.285 55.670 54.840 -0.758 0.000 0.890 155 L CB -0.129 41.504 42.059 -0.710 0.000 1.134 155 L HN 0.852 nan 8.230 nan 0.000 0.502 156 Q N 3.767 123.338 119.800 -0.382 0.000 2.257 156 Q HA 0.610 4.950 4.340 -0.000 0.000 0.262 156 Q C -1.115 174.780 176.000 -0.174 0.000 0.997 156 Q CA -0.578 55.107 55.803 -0.196 0.000 0.873 156 Q CB 2.326 30.993 28.738 -0.119 0.000 1.312 156 Q HN 0.569 nan 8.270 nan 0.000 0.450 157 V N 1.132 120.986 119.914 -0.100 0.000 2.789 157 V HA 0.773 4.893 4.120 -0.000 0.000 0.311 157 V C -1.478 174.603 176.094 -0.021 0.000 1.073 157 V CA -0.668 61.589 62.300 -0.072 0.000 0.921 157 V CB 2.280 34.054 31.823 -0.081 0.000 1.009 157 V HN 0.535 nan 8.190 nan 0.000 0.426 158 V N 5.832 125.748 119.914 0.004 0.000 2.932 158 V HA 0.673 4.793 4.120 -0.000 0.000 0.307 158 V C -1.257 174.861 176.094 0.041 0.000 1.147 158 V CA -0.682 61.645 62.300 0.044 0.000 0.951 158 V CB 2.699 34.568 31.823 0.078 0.000 1.031 158 V HN 0.993 nan 8.190 nan 0.000 0.426 159 N N 5.503 124.244 118.700 0.069 0.000 2.421 159 N HA 0.723 5.463 4.740 -0.000 0.000 0.285 159 N C -1.224 174.329 175.510 0.071 0.000 1.027 159 N CA -0.205 52.868 53.050 0.038 0.000 0.918 159 N CB 1.905 40.426 38.487 0.057 0.000 1.152 159 N HN 0.597 nan 8.380 nan 0.000 0.485 160 L N 2.495 123.704 121.223 -0.023 0.000 2.422 160 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 160 L C -2.428 174.373 176.870 -0.114 0.000 0.984 160 L CA -1.893 52.879 54.840 -0.113 0.000 0.819 160 L CB 3.172 45.252 42.059 0.035 0.000 1.330 160 L HN 0.261 nan 8.230 nan 0.000 0.410 161 P HA 0.271 nan 4.420 nan 0.000 0.284 161 P C -0.419 176.838 177.300 -0.072 0.000 1.253 161 P CA -0.315 62.702 63.100 -0.138 0.000 0.800 161 P CB 1.280 32.856 31.700 -0.207 0.000 0.961 162 I N 2.244 122.809 120.570 -0.007 0.000 2.692 162 I HA 0.044 4.213 4.170 -0.000 0.000 0.284 162 I C 0.660 176.690 176.117 -0.144 0.000 1.159 162 I CA 0.020 61.270 61.300 -0.083 0.000 1.423 162 I CB 0.528 38.434 38.000 -0.157 0.000 1.380 162 I HN 0.066 nan 8.210 nan 0.000 0.580 163 V N 5.409 125.203 119.914 -0.201 0.000 2.547 163 V HA 0.170 4.290 4.120 -0.000 0.000 0.299 163 V C -0.237 175.724 176.094 -0.222 0.000 1.040 163 V CA -0.884 61.248 62.300 -0.280 0.000 0.913 163 V CB 1.789 33.281 31.823 -0.552 0.000 0.992 163 V HN 0.667 nan 8.190 nan 0.000 0.449 164 E N 3.532 123.621 120.200 -0.185 0.000 2.452 164 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 164 E C 1.094 177.629 176.600 -0.108 0.000 0.987 164 E CA -0.010 56.313 56.400 -0.127 0.000 0.926 164 E CB 0.248 29.891 29.700 -0.095 0.000 0.934 164 E HN 0.374 nan 8.360 nan 0.000 0.452 165 R N 3.381 123.846 120.500 -0.060 0.000 2.103 165 R HA -0.138 4.202 4.340 -0.000 0.000 0.242 165 R C -0.857 175.447 176.300 0.007 0.000 1.142 165 R CA 1.490 57.585 56.100 -0.008 0.000 0.960 165 R CB -1.569 28.744 30.300 0.021 0.000 0.858 165 R HN 0.479 nan 8.270 nan 0.000 0.439 166 P HA -0.049 nan 4.420 nan 0.000 0.218 166 P C 1.582 178.892 177.300 0.017 0.000 1.149 166 P CA 0.771 63.879 63.100 0.014 0.000 0.817 166 P CB 0.042 31.746 31.700 0.006 0.000 0.785 167 V N -0.889 119.010 119.914 -0.025 0.000 2.379 167 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 167 V C 2.458 178.537 176.094 -0.025 0.000 1.044 167 V CA 1.724 64.003 62.300 -0.034 0.000 1.036 167 V CB -1.292 30.458 31.823 -0.123 0.000 0.664 167 V HN 0.200 nan 8.190 nan 0.000 0.453 168 c N 0.007 118.558 118.600 -0.081 0.000 2.413 168 c HA -0.186 4.384 4.570 -0.000 0.000 0.277 168 c C 2.755 177.003 174.090 0.263 0.000 1.228 168 c CA 1.165 57.514 56.329 0.034 0.000 1.731 168 c CB -0.978 41.542 42.510 0.017 0.000 2.042 168 c HN 0.532 nan 8.230 nan 0.000 0.468 169 K N 0.432 120.943 120.400 0.185 0.000 2.057 169 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 169 K C 1.848 178.540 176.600 0.154 0.000 1.049 169 K CA 1.551 57.943 56.287 0.175 0.000 0.931 169 K CB -0.385 32.184 32.500 0.115 0.000 0.714 169 K HN 0.577 nan 8.250 nan 0.000 0.440 170 D N 0.657 121.135 120.400 0.130 0.000 2.264 170 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 170 D C 1.597 177.991 176.300 0.156 0.000 0.966 170 D CA 1.256 55.328 54.000 0.119 0.000 0.864 170 D CB 0.209 41.066 40.800 0.095 0.000 0.933 170 D HN 0.169 nan 8.370 nan 0.000 0.499 171 S N -1.233 114.603 115.700 0.228 0.000 2.562 171 S HA 0.013 4.483 4.470 -0.000 0.000 0.221 171 S C 0.846 175.594 174.600 0.246 0.000 0.975 171 S CA 0.112 58.475 58.200 0.272 0.000 0.918 171 S CB 0.317 63.787 63.200 0.449 0.000 0.772 171 S HN 0.168 nan 8.310 nan 0.000 0.531 172 T N -0.060 114.633 114.554 0.231 0.000 2.900 172 T HA 0.503 4.853 4.350 -0.000 0.000 0.303 172 T C -0.009 174.760 174.700 0.115 0.000 1.142 172 T CA -0.850 61.365 62.100 0.192 0.000 1.007 172 T CB 1.633 70.653 68.868 0.252 0.000 1.156 172 T HN 0.164 nan 8.240 nan 0.000 0.490 173 R N 1.638 122.180 120.500 0.070 0.000 2.297 173 R HA 0.285 4.625 4.340 -0.000 0.000 0.197 173 R C 0.648 176.939 176.300 -0.015 0.000 0.943 173 R CA -0.037 56.078 56.100 0.026 0.000 1.038 173 R CB 0.105 30.411 30.300 0.010 0.000 0.957 173 R HN 0.444 nan 8.270 nan 0.000 0.484 174 I N 1.790 122.340 120.570 -0.034 0.000 2.634 174 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 174 I C 0.804 176.877 176.117 -0.073 0.000 1.124 174 I CA -0.177 61.044 61.300 -0.131 0.000 1.417 174 I CB 0.552 38.359 38.000 -0.322 0.000 1.396 174 I HN 0.046 nan 8.210 nan 0.000 0.571 175 R N 5.890 126.333 120.500 -0.097 0.000 2.291 175 R HA 0.212 4.552 4.340 -0.000 0.000 0.333 175 R C -0.569 175.716 176.300 -0.024 0.000 1.082 175 R CA -0.546 55.525 56.100 -0.049 0.000 0.948 175 R CB 0.193 30.453 30.300 -0.066 0.000 1.009 175 R HN 0.347 nan 8.270 nan 0.000 0.460 176 I N 4.051 124.645 120.570 0.040 0.000 2.519 176 I HA 0.093 4.263 4.170 -0.000 0.000 0.287 176 I C 1.146 177.318 176.117 0.091 0.000 1.047 176 I CA 0.095 61.458 61.300 0.105 0.000 1.381 176 I CB 1.133 39.246 38.000 0.188 0.000 1.417 176 I HN 0.691 nan 8.210 nan 0.000 0.540 177 T N 0.423 115.041 114.554 0.107 0.000 2.927 177 T HA 0.362 4.712 4.350 -0.000 0.000 0.286 177 T C 0.551 175.313 174.700 0.104 0.000 1.040 177 T CA -0.678 61.466 62.100 0.074 0.000 1.010 177 T CB 1.646 70.536 68.868 0.036 0.000 1.177 177 T HN 0.444 nan 8.240 nan 0.000 0.546 178 D N 0.483 120.921 120.400 0.064 0.000 2.371 178 D HA -0.005 4.635 4.640 -0.000 0.000 0.221 178 D C 0.848 177.187 176.300 0.065 0.000 0.986 178 D CA 0.482 54.520 54.000 0.063 0.000 0.899 178 D CB -0.098 40.707 40.800 0.009 0.000 0.902 178 D HN 0.458 nan 8.370 nan 0.000 0.530 179 N N 0.389 119.137 118.700 0.079 0.000 2.314 179 N HA 0.065 4.805 4.740 -0.000 0.000 0.200 179 N C 0.486 176.139 175.510 0.237 0.000 1.135 179 N CA 0.050 53.161 53.050 0.103 0.000 0.835 179 N CB 0.551 39.053 38.487 0.025 0.000 0.989 179 N HN 0.386 nan 8.380 nan 0.000 0.478 180 M N -0.569 119.201 119.600 0.285 0.000 2.550 180 M HA 0.616 5.096 4.480 -0.000 0.000 0.292 180 M C -1.748 174.768 176.300 0.360 0.000 1.221 180 M CA -0.911 54.563 55.300 0.290 0.000 0.873 180 M CB 2.310 35.095 32.600 0.309 0.000 1.727 180 M HN -0.121 nan 8.290 nan 0.000 0.459 181 F N 0.875 120.908 119.950 0.139 0.000 2.643 181 F HA 0.915 5.442 4.527 -0.000 0.000 0.314 181 F C -1.176 174.525 175.800 -0.166 0.000 1.096 181 F CA -1.133 56.853 58.000 -0.023 0.000 0.953 181 F CB 0.870 39.773 39.000 -0.160 0.000 1.345 181 F HN 1.044 nan 8.300 nan 0.000 0.468 182 c N 1.649 120.149 118.600 -0.167 0.000 2.667 182 c HA 1.025 5.595 4.570 -0.000 0.000 0.323 182 c C -0.571 173.375 174.090 -0.239 0.000 1.214 182 c CA -0.076 55.933 56.329 -0.534 0.000 1.721 182 c CB 0.757 42.520 42.510 -1.246 0.000 2.275 182 c HN 1.542 nan 8.230 nan 0.000 0.491 183 A N 1.524 124.241 122.820 -0.171 0.000 2.520 183 A HA 0.739 5.059 4.320 -0.000 0.000 0.298 183 A C -1.555 176.065 177.584 0.061 0.000 1.051 183 A CA -0.450 51.542 52.037 -0.075 0.000 0.690 183 A CB 0.668 19.611 19.000 -0.095 0.000 1.281 183 A HN 0.902 nan 8.150 nan 0.000 0.402 184 Y N 1.160 121.572 120.300 0.186 0.000 2.304 184 Y HA 0.271 4.821 4.550 -0.000 0.000 0.327 184 Y C 1.528 177.557 175.900 0.215 0.000 1.209 184 Y CA 0.205 58.400 58.100 0.157 0.000 1.299 184 Y CB 1.169 39.681 38.460 0.088 0.000 1.249 184 Y HN 0.738 nan 8.280 nan 0.000 0.519 185 K N 1.308 121.924 120.400 0.359 0.000 2.418 185 K HA 0.015 4.335 4.320 -0.000 0.000 0.195 185 K C -0.128 176.581 176.600 0.182 0.000 1.035 185 K CA 0.158 56.623 56.287 0.298 0.000 1.003 185 K CB -0.025 32.616 32.500 0.235 0.000 0.793 185 K HN 0.623 nan 8.250 nan 0.000 0.494 186 K N 1.230 121.466 120.400 -0.273 0.000 5.365 186 K HA -0.257 4.063 4.320 -0.000 0.000 0.564 186 K C -0.223 176.143 176.600 -0.390 0.000 2.545 186 K CA 1.020 57.010 56.287 -0.495 0.000 1.976 186 K CB -0.095 31.777 32.500 -1.046 0.000 1.595 186 K HN 0.201 nan 8.250 nan 0.000 0.346 187 R N 0.011 120.378 120.500 -0.221 0.000 3.006 187 R HA 0.785 5.125 4.340 -0.000 0.000 0.235 187 R C -0.201 176.174 176.300 0.125 0.000 1.362 187 R CA -0.655 55.448 56.100 0.005 0.000 1.067 187 R CB 2.082 32.378 30.300 -0.006 0.000 1.396 187 R HN 0.844 nan 8.270 nan 0.000 0.504 188 G N 0.969 109.866 108.800 0.162 0.000 2.397 188 G HA2 0.224 4.184 3.960 -0.000 0.000 0.453 188 G HA3 0.224 4.184 3.960 -0.000 0.000 0.453 188 G C -1.977 173.027 174.900 0.174 0.000 1.579 188 G CA -0.706 44.501 45.100 0.178 0.000 0.906 188 G HN 0.545 nan 8.290 nan 0.000 0.675 189 D N -0.413 120.065 120.400 0.129 0.000 2.742 189 D HA 0.722 5.362 4.640 -0.000 0.000 0.262 189 D C 0.226 176.597 176.300 0.118 0.000 1.240 189 D CA 0.632 54.708 54.000 0.128 0.000 0.752 189 D CB 1.629 42.483 40.800 0.089 0.000 1.290 189 D HN 1.201 nan 8.370 nan 0.000 0.420 190 A N 0.281 123.181 122.820 0.135 0.000 2.304 190 A HA 0.843 5.163 4.320 -0.000 0.000 0.271 190 A C -0.156 177.475 177.584 0.078 0.000 1.091 190 A CA 0.575 52.681 52.037 0.115 0.000 0.812 190 A CB 0.625 19.698 19.000 0.122 0.000 1.056 190 A HN 0.750 nan 8.150 nan 0.000 0.489 191 A N -0.170 122.698 122.820 0.080 0.000 2.504 191 A HA 0.686 5.006 4.320 -0.000 0.000 0.285 191 A C -0.412 177.227 177.584 0.091 0.000 1.261 191 A CA -0.585 51.497 52.037 0.075 0.000 0.741 191 A CB 0.418 19.458 19.000 0.066 0.000 1.327 191 A HN 0.736 nan 8.150 nan 0.000 0.441 192 E N -0.160 120.095 120.200 0.092 0.000 2.480 192 E HA 0.338 4.688 4.350 -0.000 0.000 0.258 192 E C 1.136 177.807 176.600 0.118 0.000 0.984 192 E CA 1.790 58.253 56.400 0.106 0.000 0.930 192 E CB 0.561 30.318 29.700 0.094 0.000 0.936 192 E HN 1.616 nan 8.360 nan 0.000 0.466 193 G N 4.813 113.695 108.800 0.137 0.000 2.259 193 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 193 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 193 G C 0.671 175.680 174.900 0.182 0.000 1.001 193 G CA 0.249 45.441 45.100 0.154 0.000 0.627 193 G HN 0.559 nan 8.290 nan 0.000 0.501 194 D N 1.181 121.678 120.400 0.161 0.000 2.354 194 D HA 0.199 4.839 4.640 -0.000 0.000 0.209 194 D C 1.316 177.715 176.300 0.164 0.000 1.015 194 D CA 0.720 54.816 54.000 0.159 0.000 0.867 194 D CB 0.162 41.039 40.800 0.128 0.000 0.933 194 D HN 0.382 nan 8.370 nan 0.000 0.520 195 S N -0.314 115.491 115.700 0.174 0.000 2.558 195 S HA 0.284 4.754 4.470 -0.000 0.000 0.291 195 S C 1.618 176.304 174.600 0.144 0.000 1.306 195 S CA 0.750 59.075 58.200 0.208 0.000 1.056 195 S CB 0.970 64.397 63.200 0.379 0.000 0.836 195 S HN 0.470 nan 8.310 nan 0.000 0.504 196 G N 1.835 110.709 108.800 0.123 0.000 2.253 196 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.251 196 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.251 196 G C 0.451 175.443 174.900 0.154 0.000 0.998 196 G CA 0.018 45.169 45.100 0.086 0.000 0.621 196 G HN 1.148 nan 8.290 nan 0.000 0.524 197 G N 0.910 109.820 108.800 0.183 0.000 2.616 197 G HA2 0.599 4.559 3.960 -0.000 0.000 0.268 197 G HA3 0.599 4.559 3.960 -0.000 0.000 0.268 197 G C -2.025 173.026 174.900 0.252 0.000 1.213 197 G CA -0.208 45.019 45.100 0.212 0.000 0.926 197 G HN 0.392 nan 8.290 nan 0.000 0.523 198 P HA 0.294 nan 4.420 nan 0.000 0.288 198 P C -1.459 176.048 177.300 0.346 0.000 1.267 198 P CA -0.490 62.787 63.100 0.296 0.000 0.815 198 P CB 1.491 33.344 31.700 0.255 0.000 0.989 199 F N 5.006 125.085 119.950 0.217 0.000 2.361 199 F HA 0.408 4.934 4.527 -0.000 0.000 0.364 199 F C -0.590 175.303 175.800 0.155 0.000 1.117 199 F CA -0.639 57.453 58.000 0.153 0.000 1.071 199 F CB 0.804 39.832 39.000 0.046 0.000 1.188 199 F HN 0.182 nan 8.300 nan 0.000 0.464 200 V N 4.449 124.332 119.914 -0.052 0.000 2.919 200 V HA 0.718 4.838 4.120 -0.000 0.000 0.316 200 V C -0.716 175.418 176.094 0.067 0.000 1.077 200 V CA -0.944 61.421 62.300 0.108 0.000 0.977 200 V CB 2.064 34.016 31.823 0.215 0.000 1.039 200 V HN 0.836 nan 8.190 nan 0.000 0.441 201 M N 2.621 122.324 119.600 0.172 0.000 2.518 201 M HA 0.537 5.017 4.480 -0.000 0.000 0.300 201 M C -0.890 175.344 176.300 -0.111 0.000 1.175 201 M CA -0.577 54.739 55.300 0.027 0.000 0.890 201 M CB 2.747 35.349 32.600 0.003 0.000 1.710 201 M HN 0.820 nan 8.290 nan 0.000 0.453 202 K N 1.192 121.280 120.400 -0.521 0.000 2.234 202 K HA 0.385 4.705 4.320 -0.000 0.000 0.277 202 K C 0.194 176.547 176.600 -0.413 0.000 1.038 202 K CA -0.178 55.567 56.287 -0.904 0.000 0.888 202 K CB 1.608 33.164 32.500 -1.573 0.000 1.091 202 K HN 0.734 nan 8.250 nan 0.000 0.467 203 S N 3.690 119.262 115.700 -0.213 0.000 2.154 203 S HA -0.167 4.303 4.470 -0.000 0.000 0.154 203 S C 0.843 175.352 174.600 -0.152 0.000 1.392 203 S CA 1.211 59.336 58.200 -0.125 0.000 2.418 203 S CB -0.463 62.757 63.200 0.033 0.000 0.325 203 S HN 1.038 nan 8.310 nan 0.000 0.348 204 N N 0.886 119.582 118.700 -0.006 0.000 2.048 204 N HA -0.363 4.377 4.740 -0.000 0.000 0.229 204 N C -0.302 175.207 175.510 -0.002 0.000 1.384 204 N CA 1.095 54.154 53.050 0.014 0.000 0.812 204 N CB -1.413 37.108 38.487 0.057 0.000 1.303 204 N HN 0.582 nan 8.380 nan 0.000 0.639 205 N N -0.857 117.816 118.700 -0.045 0.000 2.714 205 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 205 N C -0.735 174.708 175.510 -0.111 0.000 1.117 205 N CA 1.268 54.254 53.050 -0.106 0.000 0.719 205 N CB -0.928 37.515 38.487 -0.073 0.000 1.081 205 N HN 0.629 nan 8.380 nan 0.000 0.557 206 R N -1.068 119.394 120.500 -0.063 0.000 2.536 206 R HA 0.363 4.703 4.340 -0.000 0.000 0.279 206 R C -0.138 176.043 176.300 -0.199 0.000 1.001 206 R CA -0.501 55.544 56.100 -0.091 0.000 1.027 206 R CB 0.636 30.837 30.300 -0.166 0.000 1.096 206 R HN 0.073 nan 8.270 nan 0.000 0.502 207 W N 1.462 122.640 121.300 -0.203 0.000 2.351 207 W HA 0.282 4.942 4.660 -0.000 0.000 0.311 207 W C -0.510 175.703 176.519 -0.509 0.000 1.168 207 W CA 0.046 57.245 57.345 -0.244 0.000 1.200 207 W CB 0.553 29.832 29.460 -0.301 0.000 1.221 207 W HN 0.393 nan 8.180 nan 0.000 0.519 208 Y N 1.213 121.499 120.300 -0.022 0.000 2.409 208 Y HA 0.216 4.766 4.550 -0.000 0.000 0.343 208 Y C 0.130 176.017 175.900 -0.021 0.000 0.973 208 Y CA -1.322 56.745 58.100 -0.056 0.000 1.064 208 Y CB 1.901 40.343 38.460 -0.031 0.000 1.207 208 Y HN 0.302 nan 8.280 nan 0.000 0.452 209 Q N 3.529 123.388 119.800 0.099 0.000 2.361 209 Q HA 0.201 4.541 4.340 -0.000 0.000 0.250 209 Q C -0.018 176.136 176.000 0.257 0.000 1.023 209 Q CA -0.322 55.567 55.803 0.144 0.000 0.915 209 Q CB 0.588 29.373 28.738 0.078 0.000 1.238 209 Q HN 0.759 nan 8.270 nan 0.000 0.451 210 M N 1.945 121.745 119.600 0.333 0.000 2.516 210 M HA 0.293 4.773 4.480 -0.000 0.000 0.259 210 M C 0.673 177.224 176.300 0.419 0.000 1.146 210 M CA 0.447 55.933 55.300 0.310 0.000 1.122 210 M CB 0.351 33.077 32.600 0.210 0.000 1.341 210 M HN 0.562 nan 8.290 nan 0.000 0.478 211 G N 0.408 109.519 108.800 0.519 0.000 2.695 211 G HA2 0.728 4.688 3.960 -0.000 0.000 0.290 211 G HA3 0.728 4.688 3.960 -0.000 0.000 0.290 211 G C -1.479 173.658 174.900 0.395 0.000 1.410 211 G CA -0.593 44.768 45.100 0.436 0.000 0.844 211 G HN 0.117 nan 8.290 nan 0.000 0.478 212 I N 0.605 121.358 120.570 0.303 0.000 2.465 212 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 212 I C 0.042 176.275 176.117 0.194 0.000 1.014 212 I CA -1.091 60.368 61.300 0.265 0.000 1.093 212 I CB 2.334 40.451 38.000 0.194 0.000 1.267 212 I HN 0.116 nan 8.210 nan 0.000 0.431 213 V N 5.169 125.189 119.914 0.177 0.000 2.458 213 V HA -0.045 4.075 4.120 -0.000 0.000 0.287 213 V C 0.926 177.007 176.094 -0.022 0.000 1.009 213 V CA 0.769 63.009 62.300 -0.101 0.000 1.091 213 V CB 0.775 32.629 31.823 0.052 0.000 0.960 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.489 121.087 115.700 -0.170 0.000 2.877 214 S HA 0.300 4.770 4.470 -0.000 0.000 0.230 214 S C 0.026 174.730 174.600 0.174 0.000 0.999 214 S CA 0.011 58.293 58.200 0.137 0.000 0.866 214 S CB 0.479 63.788 63.200 0.181 0.000 0.819 214 S HN 0.865 nan 8.310 nan 0.000 0.607 215 W N -0.333 120.897 121.300 -0.117 0.000 3.005 215 W HA 0.646 5.306 4.660 -0.000 0.000 0.343 215 W C -0.531 175.997 176.519 0.014 0.000 1.243 215 W CA -0.650 56.632 57.345 -0.105 0.000 1.186 215 W CB 0.322 29.699 29.460 -0.138 0.000 1.453 215 W HN 0.418 nan 8.180 nan 0.000 0.575 216 G N 0.441 109.396 108.800 0.259 0.000 2.663 216 G HA2 0.600 4.560 3.960 -0.000 0.000 0.299 216 G HA3 0.600 4.560 3.960 -0.000 0.000 0.299 216 G C -1.991 173.072 174.900 0.272 0.000 1.372 216 G CA -0.794 44.398 45.100 0.153 0.000 0.781 216 G HN 0.495 nan 8.290 nan 0.000 0.491 220 A N 2.804 125.646 122.820 0.037 0.000 3.051 220 A HA 0.727 5.047 4.320 -0.000 0.000 0.257 220 A C 0.895 178.492 177.584 0.021 0.000 1.785 220 A CA 0.233 52.288 52.037 0.031 0.000 1.420 220 A CB -0.525 18.501 19.000 0.043 0.000 1.063 220 A HN 1.385 nan 8.150 nan 0.000 0.630 221 R N 1.642 122.129 120.500 -0.021 0.000 5.315 221 R HA -0.054 4.286 4.340 -0.000 0.000 0.275 221 R C -1.889 174.359 176.300 -0.086 0.000 0.775 221 R CA -0.169 55.910 56.100 -0.035 0.000 1.372 221 R CB -0.555 29.732 30.300 -0.022 0.000 1.427 221 R HN 0.654 nan 8.270 nan 0.000 0.646 222 D N 2.810 123.169 120.400 -0.068 0.000 2.472 222 D HA 0.245 4.885 4.640 -0.000 0.000 0.237 222 D C 1.207 177.421 176.300 -0.143 0.000 1.141 222 D CA 1.205 55.148 54.000 -0.096 0.000 0.875 222 D CB 1.053 41.835 40.800 -0.031 0.000 1.192 222 D HN 0.834 nan 8.370 nan 0.000 0.450 223 G N 1.224 109.871 108.800 -0.255 0.000 2.279 223 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.223 223 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.223 223 G C 0.120 174.783 174.900 -0.394 0.000 1.015 223 G CA -0.013 44.958 45.100 -0.214 0.000 0.621 223 G HN 0.585 nan 8.290 nan 0.000 0.506 224 K N 0.026 120.138 120.400 -0.481 0.000 2.208 224 K HA 0.810 5.130 4.320 -0.000 0.000 0.247 224 K C -0.958 175.203 176.600 -0.732 0.000 0.953 224 K CA -0.701 55.351 56.287 -0.392 0.000 0.837 224 K CB 1.552 33.982 32.500 -0.118 0.000 1.131 224 K HN 0.263 nan 8.250 nan 0.000 0.431 225 Y N -1.361 118.924 120.300 -0.025 0.000 2.605 225 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 225 Y C 0.823 176.561 175.900 -0.270 0.000 1.036 225 Y CA -1.071 56.930 58.100 -0.165 0.000 1.065 225 Y CB 1.902 40.177 38.460 -0.309 0.000 1.288 225 Y HN 0.685 nan 8.280 nan 0.000 0.481 226 G N 0.688 109.419 108.800 -0.115 0.000 2.377 226 G HA2 0.521 4.481 3.960 -0.000 0.000 0.299 226 G HA3 0.521 4.481 3.960 -0.000 0.000 0.299 226 G C -1.564 172.952 174.900 -0.639 0.000 1.150 226 G CA -0.244 44.698 45.100 -0.263 0.000 0.847 226 G HN 0.304 nan 8.290 nan 0.000 0.501 227 F N 0.125 119.582 119.950 -0.822 0.000 2.458 227 F HA 0.595 5.122 4.527 -0.000 0.000 0.330 227 F C -0.441 174.736 175.800 -1.039 0.000 1.082 227 F CA -0.363 57.086 58.000 -0.918 0.000 0.995 227 F CB 2.095 40.155 39.000 -1.567 0.000 1.170 227 F HN 0.309 nan 8.300 nan 0.000 0.478 228 Y N -0.199 119.736 120.300 -0.609 0.000 2.477 228 Y HA 0.383 4.933 4.550 -0.000 0.000 0.347 228 Y C 0.036 175.658 175.900 -0.464 0.000 0.981 228 Y CA -1.339 56.361 58.100 -0.668 0.000 1.033 228 Y CB 1.851 39.454 38.460 -1.429 0.000 1.245 228 Y HN 0.405 nan 8.280 nan 0.000 0.455 229 T N 2.710 117.244 114.554 -0.032 0.000 2.870 229 T HA -0.018 4.332 4.350 -0.000 0.000 0.300 229 T C -0.233 174.599 174.700 0.220 0.000 0.989 229 T CA -0.114 62.055 62.100 0.115 0.000 1.139 229 T CB -0.129 68.828 68.868 0.147 0.000 0.920 229 T HN 0.446 nan 8.240 nan 0.000 0.537 230 H N 4.408 123.611 119.070 0.222 0.000 3.157 230 H HA 0.159 4.715 4.556 -0.000 0.000 0.260 230 H C 1.012 176.500 175.328 0.267 0.000 1.232 230 H CA -0.551 55.716 56.048 0.365 0.000 1.488 230 H CB -0.070 29.885 29.762 0.323 0.000 1.548 230 H HN 0.385 nan 8.280 nan 0.000 0.487 231 V N 6.037 126.227 119.914 0.459 0.000 2.295 231 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 231 V C 2.226 178.531 176.094 0.350 0.000 1.049 231 V CA 1.857 64.370 62.300 0.356 0.000 1.024 231 V CB -0.899 31.113 31.823 0.314 0.000 0.648 231 V HN 0.604 nan 8.190 nan 0.000 0.447 232 F N 1.472 121.632 119.950 0.351 0.000 2.126 232 F HA -0.185 4.341 4.527 -0.000 0.000 0.299 232 F C 2.582 178.486 175.800 0.173 0.000 1.096 232 F CA 1.709 59.859 58.000 0.250 0.000 1.255 232 F CB -0.345 38.803 39.000 0.246 0.000 0.997 232 F HN -0.011 nan 8.300 nan 0.000 0.479 233 R N 0.114 120.611 120.500 -0.005 0.000 2.152 233 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 233 R C 1.593 177.799 176.300 -0.157 0.000 1.117 233 R CA 1.223 57.166 56.100 -0.261 0.000 0.981 233 R CB -0.487 29.603 30.300 -0.351 0.000 0.870 233 R HN 0.374 nan 8.270 nan 0.000 0.451 234 L N 0.432 121.649 121.223 -0.011 0.000 2.818 234 L HA 0.152 4.491 4.340 -0.000 0.000 0.243 234 L C 2.023 178.977 176.870 0.141 0.000 1.185 234 L CA -0.080 54.819 54.840 0.099 0.000 0.988 234 L CB 0.067 42.219 42.059 0.155 0.000 1.292 234 L HN 0.026 nan 8.230 nan 0.000 0.519 235 K N 1.162 121.545 120.400 -0.028 0.000 2.148 235 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 235 K C 1.731 178.318 176.600 -0.022 0.000 1.050 235 K CA 1.226 57.499 56.287 -0.022 0.000 0.942 235 K CB 0.247 32.676 32.500 -0.119 0.000 0.724 235 K HN 0.262 nan 8.250 nan 0.000 0.446 236 K N -0.594 119.785 120.400 -0.034 0.000 2.148 236 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 236 K C 1.734 178.347 176.600 0.023 0.000 1.050 236 K CA 1.513 57.789 56.287 -0.019 0.000 0.942 236 K CB -0.232 32.259 32.500 -0.015 0.000 0.724 236 K HN 0.291 nan 8.250 nan 0.000 0.446 237 W N 1.738 123.013 121.300 -0.041 0.000 2.381 237 W HA -0.107 4.553 4.660 -0.000 0.000 0.301 237 W C 1.452 177.911 176.519 -0.100 0.000 1.205 237 W CA 1.177 58.491 57.345 -0.051 0.000 1.285 237 W CB -0.189 29.287 29.460 0.025 0.000 1.133 237 W HN -0.108 nan 8.180 nan 0.000 0.521 238 I N 0.751 121.258 120.570 -0.105 0.000 2.163 238 I HA -0.398 3.772 4.170 -0.000 0.000 0.243 238 I C 2.502 178.317 176.117 -0.503 0.000 1.085 238 I CA 1.915 62.978 61.300 -0.395 0.000 1.347 238 I CB -0.778 37.170 38.000 -0.087 0.000 1.044 238 I HN 0.115 nan 8.210 nan 0.000 0.408 239 Q N 0.434 120.052 119.800 -0.304 0.000 2.119 239 Q HA -0.245 4.095 4.340 -0.000 0.000 0.201 239 Q C 2.236 178.041 176.000 -0.325 0.000 0.972 239 Q CA 1.374 57.007 55.803 -0.283 0.000 0.847 239 Q CB -0.191 28.453 28.738 -0.157 0.000 0.903 239 Q HN 0.416 nan 8.270 nan 0.000 0.433 240 K N 0.651 120.855 120.400 -0.326 0.000 2.057 240 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 240 K C 1.920 178.286 176.600 -0.388 0.000 1.049 240 K CA 1.231 57.345 56.287 -0.289 0.000 0.931 240 K CB 0.054 32.416 32.500 -0.230 0.000 0.714 240 K HN 0.036 nan 8.250 nan 0.000 0.440 241 V N 1.614 121.121 119.914 -0.679 0.000 2.307 241 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 241 V C 2.311 177.994 176.094 -0.685 0.000 1.045 241 V CA 1.671 63.506 62.300 -0.775 0.000 1.024 241 V CB -0.274 30.775 31.823 -1.291 0.000 0.651 241 V HN 0.329 nan 8.190 nan 0.000 0.449 242 I N 0.091 120.150 120.570 -0.852 0.000 2.394 242 I HA -0.150 4.019 4.170 -0.000 0.000 0.251 242 I C 1.012 176.945 176.117 -0.307 0.000 1.136 242 I CA 1.261 62.044 61.300 -0.862 0.000 1.425 242 I CB -0.261 37.144 38.000 -0.992 0.000 1.079 242 I HN 0.331 nan 8.210 nan 0.000 0.425 243 D N 0.598 120.850 120.400 -0.247 0.000 2.706 243 D HA 0.034 4.674 4.640 -0.000 0.000 0.236 243 D C 1.288 177.531 176.300 -0.096 0.000 1.231 243 D CA 0.261 54.187 54.000 -0.124 0.000 0.828 243 D CB 0.659 41.388 40.800 -0.118 0.000 1.015 243 D HN 0.276 nan 8.370 nan 0.000 0.484 244 Q N -0.863 118.900 119.800 -0.062 0.000 2.167 244 Q HA 0.175 4.515 4.340 -0.000 0.000 0.251 244 Q C -0.504 175.399 176.000 -0.161 0.000 0.768 244 Q CA 0.309 56.072 55.803 -0.067 0.000 0.944 244 Q CB 1.347 30.116 28.738 0.051 0.000 1.179 244 Q HN 0.130 nan 8.270 nan 0.000 0.478 245 F N 0.000 119.993 119.950 0.071 0.000 2.286 245 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 245 F CA 0.000 58.126 58.000 0.209 0.000 1.383 245 F CB 0.000 39.216 39.000 0.360 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574