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 1mu6_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 EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDACEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGCRDGKY GFYTHVFRLK KWIQKVIDQF G 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 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.330 61.300 0.049 0.000 1.566 16 I CB 0.000 38.014 38.000 0.023 0.000 1.214 17 V N 5.731 125.680 119.914 0.059 0.000 2.427 17 V HA 0.468 4.541 4.120 -0.079 0.000 0.286 17 V C 0.700 176.827 176.094 0.055 0.000 1.034 17 V CA -0.309 62.022 62.300 0.052 0.000 0.893 17 V CB 1.389 33.243 31.823 0.053 0.000 0.982 17 V HN 0.859 nan 8.190 nan 0.000 0.452 18 E N 1.667 121.892 120.200 0.041 0.000 2.637 18 E HA -0.180 4.123 4.350 -0.079 0.000 0.265 18 E C 0.557 177.182 176.600 0.041 0.000 1.073 18 E CA 1.010 57.432 56.400 0.037 0.000 0.778 18 E CB -1.216 28.507 29.700 0.039 0.000 1.362 18 E HN 0.987 nan 8.360 nan 0.000 0.413 19 G N -0.086 108.736 108.800 0.036 0.000 2.641 19 G HA2 0.696 4.608 3.960 -0.079 0.000 0.239 19 G HA3 0.696 4.608 3.960 -0.079 0.000 0.239 19 G C 0.002 174.912 174.900 0.016 0.000 1.402 19 G CA 0.401 45.519 45.100 0.030 0.000 1.046 19 G HN 0.421 nan 8.290 nan 0.000 0.565 20 S N -1.444 114.259 115.700 0.005 0.000 2.638 20 S HA 0.469 4.891 4.470 -0.079 0.000 0.274 20 S C -1.734 172.860 174.600 -0.009 0.000 1.157 20 S CA -0.819 57.383 58.200 0.003 0.000 0.826 20 S CB 1.849 65.055 63.200 0.009 0.000 1.139 20 S HN 0.335 nan 8.310 nan 0.000 0.474 21 D N 1.651 122.051 120.400 0.000 0.000 2.455 21 D HA 0.529 5.121 4.640 -0.079 0.000 0.241 21 D C 0.479 176.789 176.300 0.017 0.000 1.138 21 D CA 0.579 54.581 54.000 0.004 0.000 0.877 21 D CB 0.897 41.718 40.800 0.034 0.000 1.187 21 D HN 0.867 nan 8.370 nan 0.000 0.451 22 A N 2.840 125.670 122.820 0.017 0.000 2.322 22 A HA 0.292 4.564 4.320 -0.079 0.000 0.269 22 A C 0.430 178.084 177.584 0.118 0.000 1.094 22 A CA -0.507 51.545 52.037 0.025 0.000 0.807 22 A CB 0.409 19.388 19.000 -0.036 0.000 1.047 22 A HN 0.559 nan 8.150 nan 0.000 0.487 23 E N 0.592 120.803 120.200 0.019 0.000 2.345 23 E HA 0.271 4.573 4.350 -0.079 0.000 0.259 23 E C -0.321 176.225 176.600 -0.091 0.000 1.117 23 E CA -0.722 55.663 56.400 -0.025 0.000 0.913 23 E CB 0.624 30.297 29.700 -0.046 0.000 1.057 23 E HN 0.461 nan 8.360 nan 0.000 0.432 24 I N 1.653 122.110 120.570 -0.189 0.000 2.710 24 I HA -0.029 4.093 4.170 -0.079 0.000 0.286 24 I C 1.526 177.587 176.117 -0.094 0.000 1.181 24 I CA 1.008 62.177 61.300 -0.220 0.000 1.430 24 I CB -0.392 37.504 38.000 -0.174 0.000 1.367 24 I HN 0.934 nan 8.210 nan 0.000 0.577 25 G N 5.363 114.137 108.800 -0.044 0.000 2.166 25 G HA2 -0.363 3.549 3.960 -0.079 0.000 0.260 25 G HA3 -0.363 3.549 3.960 -0.079 0.000 0.260 25 G C 1.020 175.766 174.900 -0.257 0.000 0.986 25 G CA 0.729 45.758 45.100 -0.118 0.000 0.683 25 G HN 0.654 nan 8.290 nan 0.000 0.527 26 M N -0.021 119.432 119.600 -0.245 0.000 2.229 26 M HA 0.138 4.570 4.480 -0.079 0.000 0.264 26 M C 0.779 176.732 176.300 -0.580 0.000 1.063 26 M CA 1.978 57.084 55.300 -0.324 0.000 1.114 26 M CB 0.217 32.690 32.600 -0.212 0.000 1.387 26 M HN 0.178 nan 8.290 nan 0.000 0.420 27 S N 0.797 116.115 115.700 -0.637 0.000 2.235 27 S HA 0.274 4.697 4.470 -0.079 0.000 0.152 27 S C -1.988 172.002 174.600 -1.017 0.000 1.649 27 S CA -0.972 56.597 58.200 -1.051 0.000 1.277 27 S CB 0.909 63.747 63.200 -0.604 0.000 1.299 27 S HN 0.303 nan 8.310 nan 0.000 0.388 28 P HA -0.066 nan 4.420 nan 0.000 0.226 28 P C 0.608 177.724 177.300 -0.306 0.000 1.146 28 P CA 0.820 63.619 63.100 -0.502 0.000 0.773 28 P CB -0.255 31.225 31.700 -0.368 0.000 0.772 29 W N -0.824 120.462 121.300 -0.022 0.000 3.197 29 W HA 0.393 5.010 4.660 -0.071 0.000 0.274 29 W C 0.684 177.227 176.519 0.040 0.000 1.297 29 W CA -0.638 56.706 57.345 -0.002 0.000 1.662 29 W CB -1.509 27.936 29.460 -0.025 0.000 1.106 29 W HN -0.158 nan 8.180 nan 0.000 0.663 30 Q N 2.303 122.117 119.800 0.023 0.000 2.300 30 Q HA 0.299 4.591 4.340 -0.079 0.000 0.280 30 Q C -0.733 175.404 176.000 0.228 0.000 1.033 30 Q CA 0.324 56.195 55.803 0.114 0.000 0.903 30 Q CB 0.849 29.538 28.738 -0.082 0.000 1.195 30 Q HN 0.117 nan 8.270 nan 0.000 0.386 31 V N 5.441 125.528 119.914 0.289 0.000 2.823 31 V HA 0.470 4.542 4.120 -0.079 0.000 0.312 31 V C -0.419 175.912 176.094 0.394 0.000 1.072 31 V CA -0.926 61.556 62.300 0.303 0.000 0.937 31 V CB 1.974 33.935 31.823 0.231 0.000 1.013 31 V HN 0.944 nan 8.190 nan 0.000 0.430 32 M N 4.449 124.224 119.600 0.292 0.000 2.205 32 M HA 0.555 4.987 4.480 -0.079 0.000 0.344 32 M C -1.576 174.825 176.300 0.168 0.000 1.085 32 M CA -0.576 54.854 55.300 0.216 0.000 1.001 32 M CB 1.156 33.653 32.600 -0.172 0.000 1.626 32 M HN 0.554 nan 8.290 nan 0.000 0.442 33 L N 5.602 126.937 121.223 0.187 0.000 2.278 33 L HA 0.384 4.677 4.340 -0.079 0.000 0.287 33 L C -1.228 175.758 176.870 0.194 0.000 1.072 33 L CA -0.232 54.702 54.840 0.156 0.000 0.819 33 L CB 0.645 42.771 42.059 0.111 0.000 1.176 33 L HN 0.643 nan 8.230 nan 0.000 0.435 34 F N 4.515 124.461 119.950 -0.005 0.000 2.482 34 F HA 0.484 4.976 4.527 -0.059 0.000 0.331 34 F C 0.432 176.221 175.800 -0.019 0.000 1.115 34 F CA -0.579 57.406 58.000 -0.025 0.000 0.955 34 F CB 1.310 40.284 39.000 -0.044 0.000 1.136 34 F HN 0.400 nan 8.300 nan 0.000 0.452 35 R N 1.615 121.800 120.500 -0.525 0.000 2.527 35 R HA 0.447 4.739 4.340 -0.079 0.000 0.236 35 R C -0.314 175.731 176.300 -0.424 0.000 1.257 35 R CA -0.534 55.346 56.100 -0.368 0.000 1.088 35 R CB 0.628 30.739 30.300 -0.315 0.000 1.396 35 R HN 0.678 nan 8.270 nan 0.000 0.571 36 S N 2.716 118.356 115.700 -0.100 0.000 2.571 36 S HA 0.087 4.509 4.470 -0.079 0.000 0.297 36 S C -1.832 172.714 174.600 -0.091 0.000 1.234 36 S CA -0.906 57.244 58.200 -0.083 0.000 1.120 36 S CB 0.149 63.318 63.200 -0.052 0.000 0.923 36 S HN 0.397 nan 8.310 nan 0.000 0.504 37 P HA 0.172 nan 4.420 nan 0.000 0.276 37 P C -0.831 176.355 177.300 -0.191 0.000 1.252 37 P CA -0.705 62.331 63.100 -0.106 0.000 0.802 37 P CB 0.586 32.237 31.700 -0.081 0.000 1.035 38 Q N 1.305 120.999 119.800 -0.178 0.000 2.281 38 Q HA 0.178 4.470 4.340 -0.079 0.000 0.267 38 Q C 0.252 175.986 176.000 -0.444 0.000 1.053 38 Q CA 0.395 55.987 55.803 -0.351 0.000 0.905 38 Q CB 0.319 29.075 28.738 0.030 0.000 1.195 38 Q HN 0.515 nan 8.270 nan 0.000 0.398 39 E N 1.145 120.808 120.200 -0.894 0.000 2.416 39 E HA 0.338 4.640 4.350 -0.079 0.000 0.280 39 E C -1.514 174.812 176.600 -0.457 0.000 1.055 39 E CA -1.066 55.057 56.400 -0.462 0.000 0.825 39 E CB 0.703 30.268 29.700 -0.224 0.000 1.312 39 E HN 0.284 nan 8.360 nan 0.000 0.452 40 L N 2.370 123.560 121.223 -0.056 0.000 2.361 40 L HA 0.244 4.536 4.340 -0.079 0.000 0.278 40 L C -0.292 176.593 176.870 0.024 0.000 1.113 40 L CA 0.164 55.048 54.840 0.074 0.000 0.849 40 L CB 0.295 42.429 42.059 0.125 0.000 1.155 40 L HN 0.824 nan 8.230 nan 0.000 0.452 41 L N 3.765 125.006 121.223 0.030 0.000 2.189 41 L HA 0.227 4.519 4.340 -0.079 0.000 0.199 41 L C 0.416 177.327 176.870 0.067 0.000 1.074 41 L CA 0.312 55.166 54.840 0.022 0.000 0.783 41 L CB 0.084 42.140 42.059 -0.005 0.000 0.955 41 L HN 0.638 nan 8.230 nan 0.000 0.460 42 c N -2.173 116.490 118.600 0.105 0.000 3.249 42 c HA 0.588 5.110 4.570 -0.079 0.000 0.350 42 c C 0.286 174.493 174.090 0.195 0.000 1.431 42 c CA -1.003 55.401 56.329 0.124 0.000 1.209 42 c CB 0.853 43.392 42.510 0.049 0.000 1.546 42 c HN 0.426 nan 8.230 nan 0.000 0.450 43 G N -0.179 108.739 108.800 0.197 0.000 2.511 43 G HA2 0.896 4.809 3.960 -0.079 0.000 0.316 43 G HA3 0.896 4.809 3.960 -0.079 0.000 0.316 43 G C -0.680 174.338 174.900 0.197 0.000 1.210 43 G CA 0.403 45.651 45.100 0.247 0.000 0.969 43 G HN 1.703 nan 8.290 nan 0.000 0.492 44 A N -0.970 121.980 122.820 0.217 0.000 2.511 44 A HA 0.846 5.118 4.320 -0.079 0.000 0.293 44 A C -0.457 177.261 177.584 0.223 0.000 1.098 44 A CA 0.178 52.333 52.037 0.198 0.000 0.643 44 A CB 0.953 20.064 19.000 0.185 0.000 1.302 44 A HN 2.140 nan 8.150 nan 0.000 0.446 45 S N -0.772 115.060 115.700 0.222 0.000 2.564 45 S HA 0.697 5.119 4.470 -0.079 0.000 0.274 45 S C -1.352 173.390 174.600 0.235 0.000 1.124 45 S CA -0.566 57.783 58.200 0.249 0.000 0.869 45 S CB 1.450 64.786 63.200 0.227 0.000 1.105 45 S HN 1.853 nan 8.310 nan 0.000 0.472 46 L N 3.040 124.418 121.223 0.258 0.000 2.257 46 L HA 0.567 4.859 4.340 -0.079 0.000 0.290 46 L C 0.507 177.487 176.870 0.183 0.000 1.044 46 L CA -0.471 54.505 54.840 0.226 0.000 0.810 46 L CB 0.562 42.750 42.059 0.216 0.000 1.193 46 L HN 0.862 nan 8.230 nan 0.000 0.425 47 I N 1.178 121.858 120.570 0.183 0.000 4.057 47 I HA 0.398 4.520 4.170 -0.079 0.000 0.334 47 I C 0.373 176.575 176.117 0.142 0.000 1.308 47 I CA 0.229 61.604 61.300 0.126 0.000 1.125 47 I CB 0.013 38.084 38.000 0.119 0.000 1.034 47 I HN 0.602 nan 8.210 nan 0.000 0.401 48 S N 0.619 116.456 115.700 0.229 0.000 2.655 48 S HA 0.146 4.569 4.470 -0.079 0.000 0.266 48 S C -0.043 174.787 174.600 0.384 0.000 1.149 48 S CA -0.035 58.342 58.200 0.295 0.000 0.818 48 S CB 0.935 64.331 63.200 0.326 0.000 1.130 48 S HN 0.302 nan 8.310 nan 0.000 0.476 49 D N -0.254 120.386 120.400 0.401 0.000 2.371 49 D HA 0.024 4.617 4.640 -0.079 0.000 0.221 49 D C 1.164 177.540 176.300 0.126 0.000 0.986 49 D CA 0.534 54.685 54.000 0.252 0.000 0.899 49 D CB -0.103 40.652 40.800 -0.076 0.000 0.902 49 D HN 0.413 nan 8.370 nan 0.000 0.530 50 R N -1.572 119.010 120.500 0.137 0.000 2.521 50 R HA 0.234 4.527 4.340 -0.079 0.000 0.289 50 R C -1.103 175.043 176.300 -0.258 0.000 0.936 50 R CA -0.214 55.841 56.100 -0.075 0.000 1.089 50 R CB 0.365 30.581 30.300 -0.141 0.000 1.348 50 R HN -0.013 nan 8.270 nan 0.000 0.536 51 W N -0.421 120.938 121.300 0.099 0.000 2.819 51 W HA 0.621 5.233 4.660 -0.079 0.000 0.337 51 W C -0.922 175.662 176.519 0.109 0.000 1.077 51 W CA -0.817 56.583 57.345 0.093 0.000 1.226 51 W CB 1.901 31.398 29.460 0.062 0.000 1.419 51 W HN -0.405 nan 8.180 nan 0.000 0.502 52 V N 4.079 124.207 119.914 0.357 0.000 2.656 52 V HA 0.479 4.552 4.120 -0.079 0.000 0.307 52 V C -1.046 175.218 176.094 0.282 0.000 1.051 52 V CA -1.084 61.378 62.300 0.270 0.000 0.893 52 V CB 1.710 33.653 31.823 0.200 0.000 0.999 52 V HN 0.368 nan 8.190 nan 0.000 0.426 53 L N 4.027 125.395 121.223 0.241 0.000 2.322 53 L HA 0.896 5.188 4.340 -0.079 0.000 0.281 53 L C -0.089 176.900 176.870 0.198 0.000 1.014 53 L CA 0.851 55.828 54.840 0.228 0.000 0.815 53 L CB 1.890 44.074 42.059 0.207 0.000 1.247 53 L HN 0.873 nan 8.230 nan 0.000 0.421 54 T N 2.824 117.486 114.554 0.180 0.000 2.671 54 T HA 0.800 5.103 4.350 -0.079 0.000 0.300 54 T C -1.419 173.332 174.700 0.085 0.000 1.238 54 T CA -0.060 62.117 62.100 0.128 0.000 1.020 54 T CB 1.166 70.094 68.868 0.099 0.000 1.503 54 T HN 0.843 nan 8.240 nan 0.000 0.497 55 A N 0.745 123.569 122.820 0.005 0.000 2.328 55 A HA 0.707 4.979 4.320 -0.079 0.000 0.284 55 A C 1.480 178.964 177.584 -0.166 0.000 1.160 55 A CA 0.256 52.260 52.037 -0.056 0.000 0.818 55 A CB 0.262 19.199 19.000 -0.105 0.000 1.087 55 A HN 1.208 nan 8.150 nan 0.000 0.504 56 A N 1.612 124.299 122.820 -0.222 0.000 1.978 56 A HA -0.185 4.087 4.320 -0.079 0.000 0.220 56 A C 1.785 179.168 177.584 -0.335 0.000 1.170 56 A CA 1.828 53.617 52.037 -0.413 0.000 0.636 56 A CB -0.983 17.443 19.000 -0.957 0.000 0.810 56 A HN 1.102 nan 8.150 nan 0.000 0.448 57 H N -1.831 117.131 119.070 -0.179 0.000 2.545 57 H HA -0.054 4.455 4.556 -0.079 0.000 0.282 57 H C 1.692 177.044 175.328 0.039 0.000 1.020 57 H CA 1.293 57.374 56.048 0.054 0.000 1.243 57 H CB -0.723 29.143 29.762 0.175 0.000 1.377 57 H HN 0.433 nan 8.280 nan 0.000 0.581 58 c N 1.159 119.532 118.600 -0.378 0.000 2.446 58 c HA 0.206 4.729 4.570 -0.079 0.000 0.279 58 c C 1.523 175.564 174.090 -0.083 0.000 1.366 58 c CA -0.154 56.035 56.329 -0.233 0.000 1.763 58 c CB -0.633 41.750 42.510 -0.212 0.000 1.929 58 c HN 0.349 nan 8.230 nan 0.000 0.509 59 L N 0.257 121.436 121.223 -0.073 0.000 2.331 59 L HA 0.456 4.749 4.340 -0.079 0.000 0.268 59 L C 0.693 177.546 176.870 -0.028 0.000 1.015 59 L CA -0.201 54.614 54.840 -0.041 0.000 0.807 59 L CB 1.032 43.069 42.059 -0.037 0.000 1.293 59 L HN 0.121 nan 8.230 nan 0.000 0.451 60 T N -3.551 110.981 114.554 -0.037 0.000 2.910 60 T HA 0.272 4.575 4.350 -0.079 0.000 0.279 60 T C 0.740 175.418 174.700 -0.037 0.000 0.989 60 T CA -0.656 61.420 62.100 -0.040 0.000 0.968 60 T CB 1.428 70.273 68.868 -0.038 0.000 1.135 60 T HN 0.503 nan 8.240 nan 0.000 0.562 61 E N 0.774 120.948 120.200 -0.044 0.000 2.049 61 E HA -0.138 4.165 4.350 -0.079 0.000 0.198 61 E C 1.730 178.314 176.600 -0.027 0.000 1.007 61 E CA 1.797 58.173 56.400 -0.040 0.000 0.809 61 E CB -0.586 29.083 29.700 -0.051 0.000 0.749 61 E HN 0.704 nan 8.360 nan 0.000 0.450 62 N N 0.496 119.180 118.700 -0.027 0.000 2.521 62 N HA -0.039 4.653 4.740 -0.079 0.000 0.188 62 N C 0.144 175.642 175.510 -0.020 0.000 1.146 62 N CA 0.511 53.549 53.050 -0.020 0.000 0.893 62 N CB 0.282 38.757 38.487 -0.021 0.000 0.975 62 N HN 0.109 nan 8.380 nan 0.000 0.451 63 D N -0.377 120.009 120.400 -0.024 0.000 2.346 63 D HA 0.143 4.735 4.640 -0.079 0.000 0.206 63 D C 0.264 176.547 176.300 -0.029 0.000 1.001 63 D CA 0.444 54.425 54.000 -0.030 0.000 0.871 63 D CB 0.552 41.330 40.800 -0.037 0.000 0.943 63 D HN 0.224 nan 8.370 nan 0.000 0.518 64 L N -0.436 120.780 121.223 -0.012 0.000 2.279 64 L HA 0.589 4.881 4.340 -0.079 0.000 0.262 64 L C -0.558 176.337 176.870 0.042 0.000 1.019 64 L CA -1.005 53.840 54.840 0.008 0.000 0.823 64 L CB 2.042 44.108 42.059 0.012 0.000 1.358 64 L HN -0.326 nan 8.230 nan 0.000 0.432 65 L N 0.710 121.986 121.223 0.090 0.000 2.409 65 L HA 0.603 4.895 4.340 -0.079 0.000 0.262 65 L C -1.141 175.805 176.870 0.127 0.000 0.992 65 L CA -0.859 54.047 54.840 0.111 0.000 0.817 65 L CB 2.802 44.957 42.059 0.160 0.000 1.350 65 L HN 0.223 nan 8.230 nan 0.000 0.411 66 V N 2.731 122.699 119.914 0.091 0.000 2.370 66 V HA 0.458 4.530 4.120 -0.079 0.000 0.283 66 V C -0.237 175.898 176.094 0.068 0.000 1.023 66 V CA -0.514 61.842 62.300 0.092 0.000 0.857 66 V CB 1.661 33.536 31.823 0.086 0.000 0.985 66 V HN 0.646 nan 8.190 nan 0.000 0.443 67 R N 5.757 126.287 120.500 0.049 0.000 2.288 67 R HA 0.647 4.939 4.340 -0.079 0.000 0.326 67 R C -1.024 175.300 176.300 0.039 0.000 0.959 67 R CA -0.399 55.697 56.100 -0.006 0.000 0.834 67 R CB 1.558 31.775 30.300 -0.138 0.000 1.157 67 R HN 0.595 nan 8.270 nan 0.000 0.470 68 I N 0.716 121.323 120.570 0.062 0.000 2.460 68 I HA 0.402 4.525 4.170 -0.079 0.000 0.298 68 I C 1.085 177.255 176.117 0.088 0.000 0.989 68 I CA -0.475 60.888 61.300 0.106 0.000 1.173 68 I CB 1.955 40.032 38.000 0.128 0.000 1.338 68 I HN 0.879 nan 8.210 nan 0.000 0.456 69 G N 3.410 112.282 108.800 0.119 0.000 2.136 69 G HA2 -0.218 3.694 3.960 -0.079 0.000 0.242 69 G HA3 -0.218 3.694 3.960 -0.079 0.000 0.242 69 G C 0.087 175.027 174.900 0.067 0.000 0.989 69 G CA -0.313 44.853 45.100 0.111 0.000 0.682 69 G HN 0.612 nan 8.290 nan 0.000 0.522 70 K N -1.421 119.052 120.400 0.121 0.000 2.090 70 K HA 0.619 4.891 4.320 -0.079 0.000 0.250 70 K C 0.771 177.567 176.600 0.328 0.000 1.004 70 K CA -0.276 56.082 56.287 0.118 0.000 0.919 70 K CB 1.078 33.557 32.500 -0.035 0.000 1.045 70 K HN 0.303 nan 8.250 nan 0.000 0.471 71 H N -0.761 118.399 119.070 0.150 0.000 2.089 71 H HA 0.125 4.621 4.556 -0.099 0.000 0.206 71 H C 0.028 175.532 175.328 0.294 0.000 0.872 71 H CA 0.205 56.374 56.048 0.202 0.000 0.979 71 H CB 0.369 30.152 29.762 0.035 0.000 1.266 71 H HN 0.450 nan 8.280 nan 0.000 0.389 72 S N 0.699 116.455 115.700 0.092 0.000 2.565 72 S HA 0.120 4.543 4.470 -0.079 0.000 0.276 72 S C 1.446 175.965 174.600 -0.136 0.000 1.326 72 S CA -0.224 57.968 58.200 -0.012 0.000 1.045 72 S CB 0.954 64.138 63.200 -0.027 0.000 0.918 72 S HN 0.546 nan 8.310 nan 0.000 0.505 73 R N 1.991 122.405 120.500 -0.143 0.000 2.062 73 R HA -0.063 4.229 4.340 -0.079 0.000 0.229 73 R C 2.045 178.155 176.300 -0.317 0.000 1.128 73 R CA 2.149 58.003 56.100 -0.410 0.000 0.960 73 R CB -0.782 29.465 30.300 -0.089 0.000 0.855 73 R HN 0.844 nan 8.270 nan 0.000 0.432 74 T N -1.248 113.217 114.554 -0.149 0.000 3.040 74 T HA 0.220 4.522 4.350 -0.079 0.000 0.252 74 T C 0.653 175.297 174.700 -0.093 0.000 1.064 74 T CA -0.442 61.600 62.100 -0.098 0.000 1.110 74 T CB 0.088 68.939 68.868 -0.028 0.000 0.921 74 T HN -0.011 nan 8.240 nan 0.000 0.480 75 R N 1.161 121.608 120.500 -0.088 0.000 2.539 75 R HA 0.394 4.687 4.340 -0.079 0.000 0.275 75 R C -0.152 176.107 176.300 -0.069 0.000 1.077 75 R CA -0.641 55.425 56.100 -0.056 0.000 1.097 75 R CB 0.172 30.442 30.300 -0.049 0.000 1.018 75 R HN 0.398 nan 8.270 nan 0.000 0.483 76 Y N 1.428 121.647 120.300 -0.134 0.000 2.488 76 Y HA 0.431 4.951 4.550 -0.050 0.000 0.385 76 Y C 0.009 175.840 175.900 -0.116 0.000 1.371 76 Y CA -0.765 57.246 58.100 -0.148 0.000 1.712 76 Y CB 0.803 39.189 38.460 -0.124 0.000 1.715 76 Y HN 0.580 nan 8.280 nan 0.000 0.607 77 R N 0.953 121.024 120.500 -0.716 0.000 2.579 77 R HA 0.216 4.509 4.340 -0.079 0.000 0.260 77 R C -0.740 175.398 176.300 -0.270 0.000 1.103 77 R CA 0.192 55.993 56.100 -0.498 0.000 0.942 77 R CB 0.481 30.689 30.300 -0.154 0.000 1.251 77 R HN 0.981 nan 8.270 nan 0.000 0.450 78 N N 1.855 120.451 118.700 -0.174 0.000 2.900 78 N HA -0.260 4.432 4.740 -0.079 0.000 0.240 78 N C 0.469 175.913 175.510 -0.111 0.000 0.953 78 N CA 1.525 54.518 53.050 -0.096 0.000 0.950 78 N CB -0.670 37.777 38.487 -0.066 0.000 1.102 78 N HN 0.533 nan 8.380 nan 0.000 0.593 79 I N 0.360 120.809 120.570 -0.202 0.000 3.518 79 I HA 0.010 4.132 4.170 -0.079 0.000 0.260 79 I C 1.138 177.161 176.117 -0.155 0.000 1.148 79 I CA -0.042 61.119 61.300 -0.231 0.000 1.440 79 I CB 0.092 37.838 38.000 -0.423 0.000 1.485 79 I HN 0.155 nan 8.210 nan 0.000 0.456 80 E N 2.891 122.965 120.200 -0.210 0.000 2.345 80 E HA 0.276 4.578 4.350 -0.079 0.000 0.259 80 E C -0.743 175.820 176.600 -0.061 0.000 1.117 80 E CA -0.493 55.832 56.400 -0.125 0.000 0.913 80 E CB 0.984 30.578 29.700 -0.177 0.000 1.057 80 E HN -0.071 nan 8.360 nan 0.000 0.432 81 K N 1.882 122.284 120.400 0.004 0.000 2.443 81 K HA 0.400 4.673 4.320 -0.079 0.000 0.252 81 K C -1.078 175.549 176.600 0.046 0.000 0.933 81 K CA -0.898 55.413 56.287 0.040 0.000 0.792 81 K CB 1.699 34.234 32.500 0.058 0.000 1.185 81 K HN 0.457 nan 8.250 nan 0.000 0.425 82 I N 1.173 121.778 120.570 0.057 0.000 2.412 82 I HA 0.315 4.437 4.170 -0.079 0.000 0.296 82 I C 0.115 176.255 176.117 0.040 0.000 0.987 82 I CA 0.025 61.351 61.300 0.044 0.000 1.180 82 I CB 1.744 39.769 38.000 0.041 0.000 1.340 82 I HN 0.385 nan 8.210 nan 0.000 0.455 83 S N 5.680 121.404 115.700 0.039 0.000 2.570 83 S HA 0.702 5.124 4.470 -0.079 0.000 0.286 83 S C -0.479 174.135 174.600 0.024 0.000 1.099 83 S CA -0.846 57.370 58.200 0.028 0.000 0.913 83 S CB 1.823 65.040 63.200 0.028 0.000 1.085 83 S HN 0.415 nan 8.310 nan 0.000 0.480 84 M N 1.864 121.469 119.600 0.008 0.000 2.471 84 M HA 0.516 4.948 4.480 -0.079 0.000 0.309 84 M C -1.077 175.215 176.300 -0.013 0.000 1.186 84 M CA -0.581 54.721 55.300 0.002 0.000 1.008 84 M CB 0.707 33.304 32.600 -0.005 0.000 1.551 84 M HN 0.379 nan 8.290 nan 0.000 0.477 85 L N 0.774 121.987 121.223 -0.017 0.000 2.309 85 L HA 0.317 4.609 4.340 -0.079 0.000 0.282 85 L C 1.031 177.871 176.870 -0.051 0.000 1.036 85 L CA -0.216 54.603 54.840 -0.035 0.000 0.806 85 L CB 1.296 43.341 42.059 -0.023 0.000 1.220 85 L HN 0.834 nan 8.230 nan 0.000 0.429 86 E N 1.898 122.053 120.200 -0.075 0.000 2.075 86 E HA -0.008 4.294 4.350 -0.079 0.000 0.190 86 E C 0.054 176.607 176.600 -0.078 0.000 0.969 86 E CA 0.651 57.011 56.400 -0.068 0.000 0.815 86 E CB 0.671 30.324 29.700 -0.078 0.000 0.776 86 E HN 0.452 nan 8.360 nan 0.000 0.457 87 K N -0.011 120.325 120.400 -0.107 0.000 2.568 87 K HA 0.414 4.686 4.320 -0.079 0.000 0.273 87 K C -1.839 174.618 176.600 -0.238 0.000 0.951 87 K CA -0.437 55.727 56.287 -0.204 0.000 0.854 87 K CB 1.441 33.787 32.500 -0.257 0.000 1.424 87 K HN 0.018 nan 8.250 nan 0.000 0.427 88 I N 3.583 123.946 120.570 -0.344 0.000 2.493 88 I HA 0.427 4.549 4.170 -0.079 0.000 0.298 88 I C -0.995 174.885 176.117 -0.395 0.000 0.998 88 I CA -1.014 60.169 61.300 -0.195 0.000 1.137 88 I CB 1.385 39.336 38.000 -0.082 0.000 1.310 88 I HN 0.541 nan 8.210 nan 0.000 0.445 89 Y N 5.900 126.279 120.300 0.132 0.000 2.326 89 Y HA 0.547 5.049 4.550 -0.080 0.000 0.329 89 Y C -0.205 175.890 175.900 0.325 0.000 0.973 89 Y CA -0.564 57.648 58.100 0.187 0.000 1.162 89 Y CB 1.496 40.041 38.460 0.141 0.000 1.147 89 Y HN 0.280 nan 8.280 nan 0.000 0.456 90 I N 3.165 123.946 120.570 0.352 0.000 2.460 90 I HA 0.199 4.321 4.170 -0.079 0.000 0.298 90 I C 0.137 176.329 176.117 0.125 0.000 0.989 90 I CA -1.052 60.368 61.300 0.200 0.000 1.173 90 I CB 1.132 39.195 38.000 0.105 0.000 1.338 90 I HN 0.615 nan 8.210 nan 0.000 0.456 91 H N 8.390 127.240 119.070 -0.366 0.000 3.070 91 H HA 0.032 4.540 4.556 -0.080 0.000 0.313 91 H C -1.613 173.598 175.328 -0.195 0.000 0.997 91 H CA -1.109 54.492 56.048 -0.745 0.000 1.438 91 H CB 1.249 30.478 29.762 -0.888 0.000 1.455 91 H HN 0.366 nan 8.280 nan 0.000 0.575 92 P HA -0.137 nan 4.420 nan 0.000 0.221 92 P C 0.443 177.866 177.300 0.205 0.000 1.145 92 P CA 1.266 64.425 63.100 0.099 0.000 0.795 92 P CB 0.273 31.998 31.700 0.040 0.000 0.775 93 R N -1.462 119.285 120.500 0.412 0.000 2.552 93 R HA 0.126 4.419 4.340 -0.079 0.000 0.314 93 R C 0.201 176.538 176.300 0.061 0.000 1.041 93 R CA -0.731 55.476 56.100 0.178 0.000 1.076 93 R CB -0.368 30.006 30.300 0.123 0.000 1.290 93 R HN 0.142 nan 8.270 nan 0.000 0.563 94 Y N 2.157 122.464 120.300 0.011 0.000 2.650 94 Y HA -0.021 4.482 4.550 -0.079 0.000 0.331 94 Y C -0.025 175.873 175.900 -0.004 0.000 1.165 94 Y CA -0.658 57.432 58.100 -0.016 0.000 1.473 94 Y CB 0.119 38.633 38.460 0.090 0.000 1.224 94 Y HN -0.086 nan 8.280 nan 0.000 0.533 95 N N 8.660 127.197 118.700 -0.272 0.000 2.918 95 N HA 0.034 4.726 4.740 -0.079 0.000 0.247 95 N C -0.378 174.752 175.510 -0.633 0.000 1.117 95 N CA -0.549 52.210 53.050 -0.486 0.000 1.005 95 N CB -0.188 38.116 38.487 -0.306 0.000 1.297 95 N HN 0.813 nan 8.380 nan 0.000 0.513 96 W N 3.486 124.261 121.300 -0.875 0.000 2.423 96 W HA 0.204 4.817 4.660 -0.079 0.000 0.447 96 W C 0.870 177.184 176.519 -0.341 0.000 0.711 96 W CA -0.633 56.316 57.345 -0.659 0.000 2.283 96 W CB -0.827 28.248 29.460 -0.643 0.000 0.914 96 W HN 0.509 nan 8.180 nan 0.000 0.641 97 E N 3.093 123.080 120.200 -0.355 0.000 2.239 97 E HA -0.366 3.936 4.350 -0.079 0.000 0.240 97 E C 1.100 177.508 176.600 -0.321 0.000 1.079 97 E CA 3.145 59.370 56.400 -0.290 0.000 0.991 97 E CB -0.176 29.364 29.700 -0.265 0.000 0.863 97 E HN 0.450 nan 8.360 nan 0.000 0.491 98 N N -1.085 117.413 118.700 -0.336 0.000 2.184 98 N HA 0.080 4.772 4.740 -0.079 0.000 0.234 98 N C 0.169 175.423 175.510 -0.425 0.000 1.282 98 N CA 0.209 52.985 53.050 -0.456 0.000 0.877 98 N CB 0.142 38.408 38.487 -0.369 0.000 1.184 98 N HN 0.355 nan 8.380 nan 0.000 0.510 99 L N -0.325 120.750 121.223 -0.247 0.000 4.040 99 L HA -0.234 4.058 4.340 -0.079 0.000 0.410 99 L C -0.583 176.350 176.870 0.103 0.000 1.187 99 L CA 0.637 55.475 54.840 -0.004 0.000 0.956 99 L CB -1.783 40.268 42.059 -0.014 0.000 2.022 99 L HN 0.254 nan 8.230 nan 0.000 0.897 100 D N 1.398 121.797 120.400 -0.001 0.000 2.455 100 D HA 0.223 4.816 4.640 -0.079 0.000 0.241 100 D C 0.934 177.257 176.300 0.039 0.000 1.138 100 D CA 0.449 54.459 54.000 0.018 0.000 0.877 100 D CB 0.439 41.204 40.800 -0.059 0.000 1.187 100 D HN 0.203 nan 8.370 nan 0.000 0.451 101 R N 1.731 122.230 120.500 -0.001 0.000 3.332 101 R HA -0.199 4.093 4.340 -0.079 0.000 0.263 101 R C -0.838 175.468 176.300 0.009 0.000 1.053 101 R CA 0.441 56.465 56.100 -0.127 0.000 0.705 101 R CB -1.758 28.263 30.300 -0.466 0.000 1.166 101 R HN 0.464 nan 8.270 nan 0.000 0.427 102 D N 1.433 121.901 120.400 0.113 0.000 2.498 102 D HA 0.344 4.937 4.640 -0.079 0.000 0.229 102 D C -0.141 176.166 176.300 0.012 0.000 1.188 102 D CA 0.212 54.268 54.000 0.093 0.000 1.028 102 D CB 0.149 41.104 40.800 0.259 0.000 1.087 102 D HN 0.384 nan 8.370 nan 0.000 0.510 103 I N 1.056 121.573 120.570 -0.089 0.000 2.913 103 I HA 0.694 4.817 4.170 -0.079 0.000 0.302 103 I C -1.835 174.288 176.117 0.011 0.000 1.246 103 I CA -0.660 60.647 61.300 0.012 0.000 1.010 103 I CB 1.810 39.864 38.000 0.090 0.000 1.259 103 I HN 0.295 nan 8.210 nan 0.000 0.434 104 A N 6.697 129.627 122.820 0.182 0.000 2.589 104 A HA 0.773 5.045 4.320 -0.079 0.000 0.296 104 A C -2.180 175.636 177.584 0.387 0.000 1.062 104 A CA -0.488 51.726 52.037 0.295 0.000 0.686 104 A CB 1.633 20.707 19.000 0.125 0.000 1.282 104 A HN 0.608 nan 8.150 nan 0.000 0.404 105 L N 1.372 122.886 121.223 0.485 0.000 2.342 105 L HA 0.733 5.026 4.340 -0.079 0.000 0.271 105 L C -0.453 176.707 176.870 0.483 0.000 1.008 105 L CA -0.416 54.691 54.840 0.445 0.000 0.818 105 L CB 2.050 44.303 42.059 0.323 0.000 1.296 105 L HN 0.767 nan 8.230 nan 0.000 0.427 106 M N 2.814 122.674 119.600 0.433 0.000 2.259 106 M HA 0.384 4.817 4.480 -0.079 0.000 0.304 106 M C -0.953 175.395 176.300 0.080 0.000 1.019 106 M CA -0.765 54.685 55.300 0.249 0.000 0.922 106 M CB 2.252 34.942 32.600 0.149 0.000 1.600 106 M HN 0.216 nan 8.290 nan 0.000 0.433 107 K N 3.721 124.024 120.400 -0.161 0.000 2.227 107 K HA 0.576 4.848 4.320 -0.079 0.000 0.280 107 K C -1.270 175.131 176.600 -0.332 0.000 1.041 107 K CA -0.164 55.728 56.287 -0.658 0.000 0.905 107 K CB 0.656 32.766 32.500 -0.649 0.000 1.068 107 K HN 0.698 nan 8.250 nan 0.000 0.470 108 L N 4.981 126.009 121.223 -0.325 0.000 2.395 108 L HA 0.196 4.488 4.340 -0.079 0.000 0.269 108 L C 1.509 178.293 176.870 -0.142 0.000 1.133 108 L CA -0.668 54.076 54.840 -0.160 0.000 0.812 108 L CB 0.781 42.779 42.059 -0.100 0.000 1.125 108 L HN 0.679 nan 8.230 nan 0.000 0.452 109 K N 1.071 121.421 120.400 -0.082 0.000 2.009 109 K HA -0.050 4.223 4.320 -0.079 0.000 0.210 109 K C 0.314 176.878 176.600 -0.059 0.000 1.049 109 K CA 1.560 57.810 56.287 -0.062 0.000 0.929 109 K CB 0.047 32.525 32.500 -0.037 0.000 0.714 109 K HN 0.392 nan 8.250 nan 0.000 0.440 110 K N 0.195 120.565 120.400 -0.051 0.000 2.426 110 K HA 0.382 4.655 4.320 -0.079 0.000 0.251 110 K C -2.693 173.879 176.600 -0.047 0.000 0.941 110 K CA -2.408 53.852 56.287 -0.045 0.000 0.808 110 K CB 1.739 34.221 32.500 -0.029 0.000 1.265 110 K HN -0.215 nan 8.250 nan 0.000 0.432 111 P HA 0.026 nan 4.420 nan 0.000 0.266 111 P C -0.455 176.813 177.300 -0.054 0.000 1.195 111 P CA -0.331 62.734 63.100 -0.058 0.000 0.768 111 P CB 0.619 32.273 31.700 -0.075 0.000 0.838 112 V N 2.825 122.719 119.914 -0.033 0.000 2.617 112 V HA 0.630 4.702 4.120 -0.079 0.000 0.298 112 V C -0.174 175.861 176.094 -0.098 0.000 1.048 112 V CA -0.699 61.599 62.300 -0.003 0.000 0.964 112 V CB 1.044 32.924 31.823 0.095 0.000 1.004 112 V HN 0.670 nan 8.190 nan 0.000 0.466 113 A N 6.110 128.895 122.820 -0.059 0.000 2.331 113 A HA 0.685 4.957 4.320 -0.079 0.000 0.283 113 A C -0.433 177.191 177.584 0.065 0.000 1.142 113 A CA -0.383 51.584 52.037 -0.117 0.000 0.812 113 A CB 0.045 19.019 19.000 -0.043 0.000 1.074 113 A HN 0.682 nan 8.150 nan 0.000 0.497 114 F N 1.419 121.405 119.950 0.060 0.000 2.403 114 F HA 0.543 5.020 4.527 -0.083 0.000 0.320 114 F C 1.346 177.192 175.800 0.075 0.000 1.176 114 F CA 0.014 58.065 58.000 0.085 0.000 1.206 114 F CB 0.751 39.821 39.000 0.117 0.000 1.235 114 F HN 0.803 nan 8.300 nan 0.000 0.565 115 S N -1.085 114.786 115.700 0.284 0.000 2.755 115 S HA 0.280 4.703 4.470 -0.079 0.000 0.286 115 S C -0.090 174.482 174.600 -0.047 0.000 1.207 115 S CA -0.741 57.523 58.200 0.107 0.000 0.892 115 S CB 1.001 64.275 63.200 0.125 0.000 1.240 115 S HN 0.311 nan 8.310 nan 0.000 0.525 116 D N 0.059 120.283 120.400 -0.294 0.000 2.264 116 D HA 0.088 4.681 4.640 -0.079 0.000 0.208 116 D C 0.704 176.616 176.300 -0.648 0.000 0.966 116 D CA 1.443 55.104 54.000 -0.565 0.000 0.864 116 D CB -0.285 39.995 40.800 -0.867 0.000 0.933 116 D HN 0.611 nan 8.370 nan 0.000 0.499 117 Y N -0.871 119.408 120.300 -0.034 0.000 2.481 117 Y HA 0.375 4.900 4.550 -0.043 0.000 0.247 117 Y C 0.603 176.483 175.900 -0.035 0.000 1.151 117 Y CA -0.286 57.779 58.100 -0.060 0.000 1.238 117 Y CB 0.896 39.329 38.460 -0.045 0.000 1.179 117 Y HN -0.214 nan 8.280 nan 0.000 0.524 118 I N 0.691 121.333 120.570 0.121 0.000 2.468 118 I HA 0.340 4.463 4.170 -0.079 0.000 0.284 118 I C -1.303 174.873 176.117 0.099 0.000 1.038 118 I CA -0.504 60.880 61.300 0.140 0.000 1.083 118 I CB 1.401 39.541 38.000 0.233 0.000 1.223 118 I HN 0.064 nan 8.210 nan 0.000 0.443 119 H N 7.143 126.120 119.070 -0.155 0.000 3.086 119 H HA 0.416 4.924 4.556 -0.081 0.000 0.353 119 H C -2.884 172.359 175.328 -0.142 0.000 1.134 119 H CA -1.089 54.750 56.048 -0.348 0.000 1.248 119 H CB 3.131 32.771 29.762 -0.203 0.000 1.878 119 H HN 0.216 nan 8.280 nan 0.000 0.527 120 P HA 0.092 nan 4.420 nan 0.000 0.275 120 P C -0.522 176.792 177.300 0.023 0.000 1.228 120 P CA -0.243 62.747 63.100 -0.184 0.000 0.786 120 P CB 1.806 33.331 31.700 -0.292 0.000 0.927 121 V N 3.057 122.958 119.914 -0.023 0.000 2.863 121 V HA 0.264 4.336 4.120 -0.079 0.000 0.307 121 V C -0.078 175.848 176.094 -0.280 0.000 1.061 121 V CA -0.416 61.622 62.300 -0.437 0.000 1.024 121 V CB 1.239 32.490 31.823 -0.953 0.000 1.049 121 V HN 0.704 nan 8.190 nan 0.000 0.471 122 C N 5.093 124.174 119.300 -0.366 0.000 2.459 122 C HA 0.521 4.933 4.460 -0.079 0.000 0.374 122 C C 0.127 175.094 174.990 -0.039 0.000 1.241 122 C CA -0.907 57.958 59.018 -0.256 0.000 2.352 122 C CB 0.144 27.519 27.740 -0.609 0.000 2.490 122 C HN 0.726 nan 8.230 nan 0.000 0.583 123 L N 4.463 125.751 121.223 0.108 0.000 2.295 123 L HA 0.400 4.693 4.340 -0.079 0.000 0.285 123 L C -1.805 175.264 176.870 0.331 0.000 1.035 123 L CA -1.343 53.618 54.840 0.201 0.000 0.806 123 L CB 1.353 43.498 42.059 0.145 0.000 1.214 123 L HN 0.484 nan 8.230 nan 0.000 0.426 124 P HA 0.072 nan 4.420 nan 0.000 0.271 124 P C -1.410 175.912 177.300 0.036 0.000 1.218 124 P CA -0.361 62.769 63.100 0.050 0.000 0.780 124 P CB 0.838 32.492 31.700 -0.077 0.000 0.901 125 D N 0.262 120.578 120.400 -0.141 0.000 2.387 125 D HA 0.237 4.830 4.640 -0.079 0.000 0.255 125 D C 1.477 177.504 176.300 -0.454 0.000 1.081 125 D CA -0.921 53.019 54.000 -0.099 0.000 0.994 125 D CB 0.923 41.683 40.800 -0.068 0.000 1.127 125 D HN 0.223 nan 8.370 nan 0.000 0.513 126 R N -0.317 119.939 120.500 -0.405 0.000 2.096 126 R HA -0.244 4.049 4.340 -0.079 0.000 0.240 126 R C 1.325 177.317 176.300 -0.513 0.000 1.139 126 R CA 1.806 57.483 56.100 -0.705 0.000 0.952 126 R CB -0.101 30.147 30.300 -0.087 0.000 0.854 126 R HN 0.550 nan 8.270 nan 0.000 0.436 127 E N -0.197 119.822 120.200 -0.301 0.000 2.072 127 E HA -0.049 4.253 4.350 -0.079 0.000 0.191 127 E C 0.375 176.805 176.600 -0.283 0.000 0.985 127 E CA 1.149 57.409 56.400 -0.234 0.000 0.801 127 E CB -0.191 29.417 29.700 -0.154 0.000 0.750 127 E HN 0.180 nan 8.360 nan 0.000 0.452 128 T N 1.618 115.956 114.554 -0.359 0.000 2.793 128 T HA 0.135 4.437 4.350 -0.079 0.000 0.289 128 T C 0.945 175.412 174.700 -0.389 0.000 0.956 128 T CA 0.513 62.359 62.100 -0.424 0.000 1.177 128 T CB 0.137 68.582 68.868 -0.706 0.000 0.897 128 T HN 0.224 nan 8.240 nan 0.000 0.533 129 L N 1.081 122.239 121.223 -0.109 0.000 2.208 129 L HA -0.123 4.170 4.340 -0.079 0.000 0.478 129 L C 0.567 177.371 176.870 -0.110 0.000 0.724 129 L CA 0.125 54.961 54.840 -0.008 0.000 2.975 129 L CB -0.910 41.119 42.059 -0.049 0.000 0.837 129 L HN 0.436 nan 8.230 nan 0.000 0.703 130 L N 2.947 124.028 121.223 -0.236 0.000 2.391 130 L HA 0.265 4.557 4.340 -0.079 0.000 0.249 130 L C 0.368 177.013 176.870 -0.375 0.000 1.308 130 L CA 1.328 55.964 54.840 -0.340 0.000 1.209 130 L CB -0.213 41.617 42.059 -0.381 0.000 1.401 130 L HN 0.110 nan 8.230 nan 0.000 0.416 131 Q N 1.713 121.227 119.800 -0.477 0.000 2.397 131 Q HA 0.683 4.975 4.340 -0.079 0.000 0.275 131 Q C -0.253 175.487 176.000 -0.434 0.000 1.090 131 Q CA -0.984 54.478 55.803 -0.568 0.000 0.809 131 Q CB 1.934 30.087 28.738 -0.973 0.000 1.362 131 Q HN 0.517 nan 8.270 nan 0.000 0.431 132 A N 0.675 123.322 122.820 -0.289 0.000 2.540 132 A HA 0.407 4.680 4.320 -0.079 0.000 0.239 132 A C 1.206 178.742 177.584 -0.081 0.000 1.061 132 A CA 1.277 53.215 52.037 -0.166 0.000 0.758 132 A CB -0.631 18.290 19.000 -0.132 0.000 0.991 132 A HN 1.068 nan 8.150 nan 0.000 0.502 133 G N 0.646 109.447 108.800 0.002 0.000 2.317 133 G HA2 -0.229 3.684 3.960 -0.079 0.000 0.227 133 G HA3 -0.229 3.684 3.960 -0.079 0.000 0.227 133 G C 0.131 175.161 174.900 0.217 0.000 1.042 133 G CA 0.329 45.490 45.100 0.102 0.000 0.623 133 G HN 0.801 nan 8.290 nan 0.000 0.509 134 Y N 2.264 122.526 120.300 -0.064 0.000 2.425 134 Y HA 0.538 5.040 4.550 -0.080 0.000 0.331 134 Y C 1.191 177.067 175.900 -0.040 0.000 1.157 134 Y CA -0.540 57.525 58.100 -0.059 0.000 1.372 134 Y CB 0.626 39.038 38.460 -0.080 0.000 1.253 134 Y HN 0.150 nan 8.280 nan 0.000 0.536 135 K N 1.774 122.215 120.400 0.068 0.000 2.130 135 K HA 0.665 4.937 4.320 -0.079 0.000 0.268 135 K C 0.287 176.876 176.600 -0.018 0.000 0.983 135 K CA -0.598 55.707 56.287 0.030 0.000 0.893 135 K CB 1.514 34.013 32.500 -0.001 0.000 1.066 135 K HN 0.854 nan 8.250 nan 0.000 0.450 136 G N 1.039 109.773 108.800 -0.108 0.000 2.788 136 G HA2 0.540 4.452 3.960 -0.079 0.000 0.293 136 G HA3 0.540 4.452 3.960 -0.079 0.000 0.293 136 G C -1.374 173.201 174.900 -0.542 0.000 1.305 136 G CA -0.647 44.105 45.100 -0.580 0.000 1.005 136 G HN 0.516 nan 8.290 nan 0.000 0.496 137 R N -0.579 119.565 120.500 -0.593 0.000 2.621 137 R HA 0.635 4.927 4.340 -0.079 0.000 0.292 137 R C -1.635 174.514 176.300 -0.252 0.000 0.969 137 R CA -0.439 55.506 56.100 -0.258 0.000 0.887 137 R CB 2.152 32.432 30.300 -0.033 0.000 1.180 137 R HN 0.335 nan 8.270 nan 0.000 0.450 138 V N 2.998 122.866 119.914 -0.077 0.000 2.604 138 V HA 0.545 4.618 4.120 -0.079 0.000 0.305 138 V C -0.290 175.815 176.094 0.019 0.000 1.043 138 V CA -0.631 61.700 62.300 0.051 0.000 0.888 138 V CB 1.985 33.933 31.823 0.209 0.000 0.995 138 V HN 1.007 nan 8.190 nan 0.000 0.429 139 T N 0.381 114.938 114.554 0.005 0.000 2.906 139 T HA 0.961 5.264 4.350 -0.079 0.000 0.295 139 T C -0.232 174.377 174.700 -0.151 0.000 1.061 139 T CA -0.332 61.704 62.100 -0.107 0.000 1.000 139 T CB 2.148 70.912 68.868 -0.173 0.000 1.103 139 T HN 1.463 nan 8.240 nan 0.000 0.486 140 G N -0.203 108.415 108.800 -0.302 0.000 2.338 140 G HA2 0.405 4.317 3.960 -0.079 0.000 0.295 140 G HA3 0.405 4.317 3.960 -0.079 0.000 0.295 140 G C -1.220 173.473 174.900 -0.345 0.000 1.461 140 G CA -0.860 44.057 45.100 -0.305 0.000 0.817 140 G HN 0.675 nan 8.290 nan 0.000 0.556 141 W N 1.186 122.509 121.300 0.038 0.000 3.067 141 W HA 0.380 4.996 4.660 -0.075 0.000 0.417 141 W C 1.091 177.633 176.519 0.038 0.000 1.029 141 W CA -0.186 57.173 57.345 0.023 0.000 1.992 141 W CB 0.785 30.259 29.460 0.022 0.000 1.122 141 W HN 0.805 nan 8.180 nan 0.000 0.681 142 G N 1.467 110.385 108.800 0.196 0.000 2.653 142 G HA2 -0.003 3.909 3.960 -0.079 0.000 0.265 142 G HA3 -0.003 3.909 3.960 -0.079 0.000 0.265 142 G C 0.399 175.368 174.900 0.115 0.000 1.237 142 G CA -0.496 44.695 45.100 0.152 0.000 0.946 142 G HN -0.076 nan 8.290 nan 0.000 0.522 143 N N -0.645 118.113 118.700 0.097 0.000 2.395 143 N HA -0.017 4.676 4.740 -0.079 0.000 0.246 143 N C 1.321 176.870 175.510 0.065 0.000 1.246 143 N CA -0.053 53.043 53.050 0.076 0.000 0.879 143 N CB 1.162 39.689 38.487 0.066 0.000 1.098 143 N HN 0.332 nan 8.380 nan 0.000 0.444 144 L N 0.287 121.542 121.223 0.055 0.000 2.509 144 L HA 0.123 4.415 4.340 -0.079 0.000 0.222 144 L C 0.529 177.424 176.870 0.041 0.000 1.123 144 L CA 0.858 55.725 54.840 0.045 0.000 0.856 144 L CB -0.049 42.033 42.059 0.039 0.000 0.985 144 L HN 0.341 nan 8.230 nan 0.000 0.456 145 K N -0.326 120.099 120.400 0.042 0.000 2.536 145 K HA 0.277 4.549 4.320 -0.079 0.000 0.269 145 K C -0.749 175.875 176.600 0.039 0.000 0.965 145 K CA -0.727 55.582 56.287 0.037 0.000 0.860 145 K CB 2.661 35.179 32.500 0.031 0.000 1.423 145 K HN -0.149 nan 8.250 nan 0.000 0.438 151 Q N 1.505 121.334 119.800 0.049 0.000 2.353 151 Q HA 0.510 4.803 4.340 -0.079 0.000 0.268 151 Q C -2.703 173.336 176.000 0.065 0.000 1.045 151 Q CA -1.904 53.939 55.803 0.065 0.000 0.811 151 Q CB 3.047 31.826 28.738 0.068 0.000 1.305 151 Q HN 0.251 nan 8.270 nan 0.000 0.447 152 P HA 0.026 nan 4.420 nan 0.000 0.274 152 P C 0.027 177.375 177.300 0.081 0.000 1.237 152 P CA -0.127 63.016 63.100 0.072 0.000 0.793 152 P CB 1.688 33.431 31.700 0.071 0.000 0.977 153 S N 0.730 116.460 115.700 0.050 0.000 2.406 153 S HA 0.059 4.481 4.470 -0.079 0.000 0.224 153 S C 0.915 175.534 174.600 0.033 0.000 1.030 153 S CA 0.735 58.957 58.200 0.036 0.000 0.958 153 S CB -0.403 62.809 63.200 0.021 0.000 0.811 153 S HN 0.468 nan 8.310 nan 0.000 0.489 154 V N -0.803 119.111 119.914 0.001 0.000 3.141 154 V HA 0.679 4.751 4.120 -0.079 0.000 0.312 154 V C -0.323 175.719 176.094 -0.087 0.000 1.157 154 V CA -1.493 60.736 62.300 -0.118 0.000 1.041 154 V CB 1.073 32.617 31.823 -0.466 0.000 1.071 154 V HN 0.209 nan 8.190 nan 0.000 0.441 155 L N 2.548 123.634 121.223 -0.227 0.000 2.578 155 L HA 0.241 4.534 4.340 -0.079 0.000 0.279 155 L C 0.270 176.946 176.870 -0.323 0.000 1.227 155 L CA 1.203 55.724 54.840 -0.531 0.000 0.900 155 L CB -0.115 41.607 42.059 -0.561 0.000 1.144 155 L HN 0.834 nan 8.230 nan 0.000 0.496 156 Q N 3.661 123.279 119.800 -0.304 0.000 2.215 156 Q HA 0.626 4.919 4.340 -0.079 0.000 0.256 156 Q C -1.037 174.874 176.000 -0.149 0.000 0.972 156 Q CA -0.522 55.188 55.803 -0.155 0.000 0.889 156 Q CB 2.269 30.955 28.738 -0.087 0.000 1.281 156 Q HN 0.572 nan 8.270 nan 0.000 0.456 157 V N 0.704 120.570 119.914 -0.080 0.000 2.971 157 V HA 0.770 4.843 4.120 -0.079 0.000 0.309 157 V C -1.632 174.457 176.094 -0.008 0.000 1.130 157 V CA -0.651 61.613 62.300 -0.059 0.000 0.964 157 V CB 2.392 34.174 31.823 -0.068 0.000 1.029 157 V HN 0.517 nan 8.190 nan 0.000 0.427 158 V N 5.789 125.711 119.914 0.013 0.000 2.891 158 V HA 0.649 4.722 4.120 -0.079 0.000 0.304 158 V C -1.417 174.711 176.094 0.056 0.000 1.171 158 V CA -0.662 61.671 62.300 0.055 0.000 0.943 158 V CB 2.670 34.545 31.823 0.087 0.000 1.037 158 V HN 0.991 nan 8.190 nan 0.000 0.427 159 N N 6.121 124.870 118.700 0.083 0.000 2.419 159 N HA 0.690 5.382 4.740 -0.079 0.000 0.277 159 N C -1.141 174.423 175.510 0.090 0.000 1.006 159 N CA -0.178 52.908 53.050 0.059 0.000 0.923 159 N CB 1.879 40.410 38.487 0.074 0.000 1.140 159 N HN 0.590 nan 8.380 nan 0.000 0.488 160 L N 2.663 123.896 121.223 0.017 0.000 2.381 160 L HA 0.601 4.894 4.340 -0.079 0.000 0.268 160 L C -2.342 174.475 176.870 -0.089 0.000 0.997 160 L CA -1.952 52.839 54.840 -0.080 0.000 0.818 160 L CB 2.931 45.022 42.059 0.053 0.000 1.310 160 L HN 0.248 nan 8.230 nan 0.000 0.416 161 P HA 0.290 nan 4.420 nan 0.000 0.282 161 P C -0.595 176.668 177.300 -0.061 0.000 1.249 161 P CA -0.347 62.673 63.100 -0.133 0.000 0.806 161 P CB 1.427 33.002 31.700 -0.208 0.000 0.984 162 I N 1.731 122.292 120.570 -0.015 0.000 2.575 162 I HA 0.122 4.244 4.170 -0.079 0.000 0.285 162 I C 0.512 176.555 176.117 -0.124 0.000 1.085 162 I CA -0.364 60.885 61.300 -0.086 0.000 1.403 162 I CB 0.850 38.752 38.000 -0.163 0.000 1.409 162 I HN 0.046 nan 8.210 nan 0.000 0.557 163 V N 5.117 124.928 119.914 -0.172 0.000 2.630 163 V HA 0.200 4.272 4.120 -0.079 0.000 0.305 163 V C -0.224 175.746 176.094 -0.207 0.000 1.046 163 V CA -0.918 61.242 62.300 -0.233 0.000 0.934 163 V CB 1.771 33.325 31.823 -0.450 0.000 1.003 163 V HN 0.644 nan 8.190 nan 0.000 0.451 164 E N 2.626 122.722 120.200 -0.175 0.000 2.452 164 E HA 0.064 4.367 4.350 -0.079 0.000 0.261 164 E C 1.116 177.646 176.600 -0.117 0.000 0.987 164 E CA 0.169 56.494 56.400 -0.126 0.000 0.926 164 E CB 0.261 29.904 29.700 -0.094 0.000 0.934 164 E HN 0.393 nan 8.360 nan 0.000 0.452 165 R N 3.468 123.929 120.500 -0.065 0.000 2.103 165 R HA -0.161 4.131 4.340 -0.079 0.000 0.242 165 R C -0.802 175.495 176.300 -0.005 0.000 1.142 165 R CA 1.573 57.662 56.100 -0.018 0.000 0.960 165 R CB -1.299 29.010 30.300 0.015 0.000 0.858 165 R HN 0.486 nan 8.270 nan 0.000 0.439 166 P HA -0.120 nan 4.420 nan 0.000 0.215 166 P C 1.477 178.776 177.300 -0.001 0.000 1.157 166 P CA 1.087 64.187 63.100 0.001 0.000 0.868 166 P CB 0.007 31.703 31.700 -0.006 0.000 0.788 167 V N -0.672 119.212 119.914 -0.050 0.000 2.407 167 V HA -0.283 3.789 4.120 -0.079 0.000 0.248 167 V C 2.518 178.557 176.094 -0.091 0.000 1.055 167 V CA 1.928 64.181 62.300 -0.079 0.000 1.049 167 V CB -1.563 30.153 31.823 -0.177 0.000 0.662 167 V HN 0.215 nan 8.190 nan 0.000 0.455 168 c N -0.310 118.215 118.600 -0.126 0.000 2.436 168 c HA -0.120 4.403 4.570 -0.079 0.000 0.277 168 c C 2.817 177.052 174.090 0.241 0.000 1.241 168 c CA 0.574 56.898 56.329 -0.009 0.000 1.721 168 c CB -0.948 41.548 42.510 -0.023 0.000 2.043 168 c HN 0.462 nan 8.230 nan 0.000 0.472 169 K N 1.002 121.503 120.400 0.169 0.000 2.032 169 K HA -0.129 4.143 4.320 -0.079 0.000 0.209 169 K C 1.223 177.908 176.600 0.141 0.000 1.048 169 K CA 1.537 57.920 56.287 0.160 0.000 0.927 169 K CB -0.793 31.767 32.500 0.101 0.000 0.712 169 K HN 0.475 nan 8.250 nan 0.000 0.441 170 D N 0.127 120.595 120.400 0.115 0.000 2.363 170 D HA -0.045 4.548 4.640 -0.079 0.000 0.226 170 D C 1.370 177.757 176.300 0.145 0.000 1.020 170 D CA 0.492 54.556 54.000 0.108 0.000 0.892 170 D CB 0.089 40.937 40.800 0.081 0.000 0.900 170 D HN 0.208 nan 8.370 nan 0.000 0.531 171 S N -2.014 113.812 115.700 0.210 0.000 2.524 171 S HA 0.111 4.533 4.470 -0.079 0.000 0.215 171 S C 0.877 175.615 174.600 0.231 0.000 0.986 171 S CA -0.264 58.092 58.200 0.259 0.000 0.911 171 S CB 0.747 64.208 63.200 0.435 0.000 0.805 171 S HN 0.061 nan 8.310 nan 0.000 0.501 172 T N 0.154 114.833 114.554 0.207 0.000 2.841 172 T HA 0.521 4.824 4.350 -0.079 0.000 0.296 172 T C -0.228 174.529 174.700 0.096 0.000 1.166 172 T CA -0.769 61.431 62.100 0.167 0.000 1.007 172 T CB 1.686 70.687 68.868 0.222 0.000 1.253 172 T HN 0.128 nan 8.240 nan 0.000 0.511 173 R N 0.927 121.457 120.500 0.051 0.000 2.290 173 R HA 0.336 4.629 4.340 -0.079 0.000 0.197 173 R C 0.565 176.844 176.300 -0.035 0.000 0.913 173 R CA -0.139 55.966 56.100 0.008 0.000 1.040 173 R CB 0.181 30.477 30.300 -0.007 0.000 0.992 173 R HN 0.441 nan 8.270 nan 0.000 0.500 174 I N 2.093 122.628 120.570 -0.059 0.000 2.634 174 I HA 0.014 4.136 4.170 -0.079 0.000 0.284 174 I C 0.771 176.827 176.117 -0.103 0.000 1.124 174 I CA -0.094 61.106 61.300 -0.168 0.000 1.417 174 I CB 0.478 38.244 38.000 -0.390 0.000 1.396 174 I HN 0.074 nan 8.210 nan 0.000 0.571 175 R N 6.565 126.989 120.500 -0.127 0.000 2.288 175 R HA 0.320 4.613 4.340 -0.079 0.000 0.330 175 R C -0.646 175.631 176.300 -0.040 0.000 1.069 175 R CA -0.291 55.767 56.100 -0.069 0.000 0.941 175 R CB 0.124 30.374 30.300 -0.084 0.000 0.998 175 R HN 0.496 nan 8.270 nan 0.000 0.452 176 I N 4.162 124.753 120.570 0.035 0.000 2.396 176 I HA 0.150 4.273 4.170 -0.079 0.000 0.292 176 I C 0.954 177.128 176.117 0.094 0.000 0.999 176 I CA -0.294 61.073 61.300 0.111 0.000 1.310 176 I CB 1.772 39.895 38.000 0.204 0.000 1.404 176 I HN 0.701 nan 8.210 nan 0.000 0.496 177 T N -0.361 114.260 114.554 0.111 0.000 2.919 177 T HA 0.279 4.581 4.350 -0.079 0.000 0.282 177 T C 0.505 175.266 174.700 0.102 0.000 1.020 177 T CA -0.747 61.398 62.100 0.075 0.000 0.994 177 T CB 1.547 70.438 68.868 0.038 0.000 1.180 177 T HN 0.453 nan 8.240 nan 0.000 0.566 178 D N 0.395 120.831 120.400 0.059 0.000 2.348 178 D HA -0.010 4.582 4.640 -0.079 0.000 0.216 178 D C 0.994 177.327 176.300 0.056 0.000 0.970 178 D CA 0.516 54.547 54.000 0.052 0.000 0.889 178 D CB -0.112 40.685 40.800 -0.004 0.000 0.912 178 D HN 0.457 nan 8.370 nan 0.000 0.524 179 N N 0.115 118.857 118.700 0.070 0.000 2.370 179 N HA 0.075 4.767 4.740 -0.079 0.000 0.198 179 N C 0.250 175.896 175.510 0.226 0.000 1.156 179 N CA 0.273 53.383 53.050 0.101 0.000 0.839 179 N CB 0.505 39.014 38.487 0.036 0.000 0.989 179 N HN 0.297 nan 8.380 nan 0.000 0.468 180 M N -0.072 119.689 119.600 0.267 0.000 2.631 180 M HA 0.509 4.941 4.480 -0.079 0.000 0.288 180 M C -1.230 175.273 176.300 0.338 0.000 1.260 180 M CA -1.079 54.381 55.300 0.268 0.000 0.842 180 M CB 2.559 35.355 32.600 0.326 0.000 1.743 180 M HN -0.061 nan 8.290 nan 0.000 0.461 181 F N -0.277 119.745 119.950 0.119 0.000 2.668 181 F HA 0.865 5.344 4.527 -0.080 0.000 0.309 181 F C -1.133 174.524 175.800 -0.238 0.000 1.117 181 F CA -1.519 56.450 58.000 -0.052 0.000 0.951 181 F CB 0.750 39.671 39.000 -0.131 0.000 1.323 181 F HN 0.893 nan 8.300 nan 0.000 0.451 182 c N 1.918 120.372 118.600 -0.243 0.000 2.719 182 c HA 1.038 5.560 4.570 -0.079 0.000 0.327 182 c C -0.528 173.427 174.090 -0.225 0.000 1.238 182 c CA 0.016 55.974 56.329 -0.618 0.000 1.727 182 c CB 0.833 42.483 42.510 -1.434 0.000 2.256 182 c HN 1.660 nan 8.230 nan 0.000 0.489 183 A N 1.294 124.049 122.820 -0.108 0.000 2.520 183 A HA 0.731 5.003 4.320 -0.079 0.000 0.298 183 A C -1.474 176.190 177.584 0.134 0.000 1.051 183 A CA -0.486 51.546 52.037 -0.008 0.000 0.690 183 A CB 0.617 19.584 19.000 -0.054 0.000 1.281 183 A HN 0.918 nan 8.150 nan 0.000 0.402 184 Y N 1.084 121.486 120.300 0.170 0.000 2.326 184 Y HA 0.252 4.754 4.550 -0.080 0.000 0.333 184 Y C 1.532 177.534 175.900 0.170 0.000 1.240 184 Y CA 0.246 58.436 58.100 0.150 0.000 1.365 184 Y CB 1.162 39.671 38.460 0.082 0.000 1.289 184 Y HN 0.754 nan 8.280 nan 0.000 0.548 185 K N 1.115 121.728 120.400 0.355 0.000 2.418 185 K HA 0.010 4.283 4.320 -0.079 0.000 0.195 185 K C 0.076 176.770 176.600 0.156 0.000 1.035 185 K CA 0.159 56.610 56.287 0.274 0.000 1.003 185 K CB 0.019 32.665 32.500 0.243 0.000 0.793 185 K HN 0.586 nan 8.250 nan 0.000 0.494 186 K N 1.277 121.486 120.400 -0.318 0.000 2.315 186 K HA -0.278 3.994 4.320 -0.079 0.000 0.278 186 K C 0.215 176.543 176.600 -0.454 0.000 1.367 186 K CA 1.294 57.288 56.287 -0.489 0.000 1.203 186 K CB -0.098 31.887 32.500 -0.859 0.000 0.726 186 K HN 0.350 nan 8.250 nan 0.000 0.477 187 R N -0.612 119.748 120.500 -0.234 0.000 3.041 187 R HA 0.797 5.089 4.340 -0.079 0.000 0.254 187 R C -0.345 176.061 176.300 0.177 0.000 1.244 187 R CA -0.735 55.395 56.100 0.049 0.000 1.023 187 R CB 1.414 31.731 30.300 0.028 0.000 1.332 187 R HN 0.903 nan 8.270 nan 0.000 0.463 188 G N 0.114 109.018 108.800 0.173 0.000 2.348 188 G HA2 0.305 4.218 3.960 -0.079 0.000 0.606 188 G HA3 0.305 4.218 3.960 -0.079 0.000 0.606 188 G C -2.054 172.942 174.900 0.159 0.000 1.466 188 G CA -0.097 45.100 45.100 0.163 0.000 0.950 188 G HN 0.799 nan 8.290 nan 0.000 0.657 189 D N -0.924 119.554 120.400 0.130 0.000 2.807 189 D HA 0.719 5.311 4.640 -0.079 0.000 0.279 189 D C 0.265 176.636 176.300 0.118 0.000 1.247 189 D CA 0.666 54.743 54.000 0.129 0.000 0.749 189 D CB 1.223 42.075 40.800 0.087 0.000 1.264 189 D HN 1.337 nan 8.370 nan 0.000 0.421 190 A N -0.059 122.834 122.820 0.121 0.000 2.259 190 A HA 0.763 5.035 4.320 -0.079 0.000 0.278 190 A C 0.072 177.700 177.584 0.075 0.000 1.107 190 A CA -0.032 52.067 52.037 0.103 0.000 0.828 190 A CB 0.690 19.749 19.000 0.098 0.000 1.111 190 A HN 0.739 nan 8.150 nan 0.000 0.498 191 C N -1.284 118.063 119.300 0.078 0.000 3.316 191 C HA 0.550 4.962 4.460 -0.079 0.000 0.360 191 C C -0.165 174.879 174.990 0.090 0.000 1.560 191 C CA -0.503 58.560 59.018 0.075 0.000 1.229 191 C CB 0.708 28.489 27.740 0.069 0.000 1.823 191 C HN 1.058 nan 8.230 nan 0.000 0.440 192 E N 0.190 120.444 120.200 0.089 0.000 2.529 192 E HA 0.356 4.659 4.350 -0.079 0.000 0.259 192 E C 1.077 177.744 176.600 0.112 0.000 0.966 192 E CA 1.676 58.136 56.400 0.101 0.000 0.937 192 E CB 0.119 29.869 29.700 0.084 0.000 0.923 192 E HN 1.490 nan 8.360 nan 0.000 0.468 193 G N 4.349 113.226 108.800 0.128 0.000 2.234 193 G HA2 -0.244 3.669 3.960 -0.079 0.000 0.235 193 G HA3 -0.244 3.669 3.960 -0.079 0.000 0.235 193 G C 0.661 175.661 174.900 0.166 0.000 0.997 193 G CA 0.286 45.472 45.100 0.144 0.000 0.623 193 G HN 0.667 nan 8.290 nan 0.000 0.514 194 D N 1.092 121.580 120.400 0.147 0.000 2.333 194 D HA 0.200 4.792 4.640 -0.079 0.000 0.208 194 D C 1.477 177.864 176.300 0.145 0.000 0.984 194 D CA 0.772 54.856 54.000 0.140 0.000 0.873 194 D CB 0.049 40.918 40.800 0.114 0.000 0.935 194 D HN 0.385 nan 8.370 nan 0.000 0.521 195 S N -0.481 115.313 115.700 0.157 0.000 2.554 195 S HA 0.243 4.666 4.470 -0.079 0.000 0.290 195 S C 1.607 176.263 174.600 0.093 0.000 1.309 195 S CA 0.901 59.200 58.200 0.165 0.000 1.047 195 S CB 0.746 64.089 63.200 0.239 0.000 0.828 195 S HN 0.477 nan 8.310 nan 0.000 0.509 196 G N 1.682 110.533 108.800 0.085 0.000 2.205 196 G HA2 -0.208 3.704 3.960 -0.079 0.000 0.261 196 G HA3 -0.208 3.704 3.960 -0.079 0.000 0.261 196 G C 0.440 175.427 174.900 0.145 0.000 0.980 196 G CA 0.085 45.232 45.100 0.078 0.000 0.632 196 G HN 1.160 nan 8.290 nan 0.000 0.533 197 G N 0.727 109.626 108.800 0.165 0.000 2.606 197 G HA2 0.568 4.480 3.960 -0.079 0.000 0.252 197 G HA3 0.568 4.480 3.960 -0.079 0.000 0.252 197 G C -1.928 173.107 174.900 0.226 0.000 1.206 197 G CA -0.179 45.030 45.100 0.182 0.000 0.861 197 G HN 0.369 nan 8.290 nan 0.000 0.561 198 P HA 0.302 nan 4.420 nan 0.000 0.288 198 P C -1.442 176.021 177.300 0.272 0.000 1.267 198 P CA -0.532 62.714 63.100 0.244 0.000 0.815 198 P CB 1.541 33.363 31.700 0.203 0.000 0.989 199 F N 4.975 125.015 119.950 0.151 0.000 2.375 199 F HA 0.413 4.893 4.527 -0.079 0.000 0.361 199 F C -0.536 175.324 175.800 0.100 0.000 1.117 199 F CA -0.575 57.474 58.000 0.083 0.000 1.037 199 F CB 0.850 39.821 39.000 -0.048 0.000 1.192 199 F HN 0.188 nan 8.300 nan 0.000 0.452 200 V N 4.132 123.927 119.914 -0.198 0.000 3.019 200 V HA 0.723 4.796 4.120 -0.079 0.000 0.317 200 V C -0.702 175.378 176.094 -0.022 0.000 1.094 200 V CA -1.001 61.297 62.300 -0.002 0.000 1.000 200 V CB 2.121 34.010 31.823 0.110 0.000 1.060 200 V HN 0.851 nan 8.190 nan 0.000 0.443 201 M N 1.893 121.571 119.600 0.130 0.000 2.484 201 M HA 0.536 4.968 4.480 -0.079 0.000 0.289 201 M C -0.998 175.223 176.300 -0.131 0.000 1.206 201 M CA -0.549 54.760 55.300 0.015 0.000 0.892 201 M CB 2.823 35.418 32.600 -0.008 0.000 1.712 201 M HN 0.793 nan 8.290 nan 0.000 0.462 202 K N 1.085 121.172 120.400 -0.521 0.000 2.240 202 K HA 0.410 4.682 4.320 -0.079 0.000 0.271 202 K C 0.165 176.533 176.600 -0.386 0.000 1.018 202 K CA -0.171 55.606 56.287 -0.849 0.000 0.874 202 K CB 1.663 33.270 32.500 -1.489 0.000 1.098 202 K HN 0.747 nan 8.250 nan 0.000 0.458 203 S N 3.686 119.274 115.700 -0.186 0.000 2.154 203 S HA -0.162 4.261 4.470 -0.079 0.000 0.154 203 S C 0.795 175.315 174.600 -0.135 0.000 1.392 203 S CA 1.247 59.393 58.200 -0.090 0.000 2.418 203 S CB -0.447 62.802 63.200 0.081 0.000 0.325 203 S HN 1.030 nan 8.310 nan 0.000 0.348 204 N N 1.050 119.745 118.700 -0.009 0.000 2.300 204 N HA -0.360 4.332 4.740 -0.079 0.000 0.235 204 N C -0.290 175.211 175.510 -0.015 0.000 1.305 204 N CA 1.047 54.100 53.050 0.005 0.000 0.781 204 N CB -1.507 37.008 38.487 0.045 0.000 1.217 204 N HN 0.631 nan 8.380 nan 0.000 0.603 205 N N -1.433 117.233 118.700 -0.057 0.000 2.753 205 N HA -0.175 4.517 4.740 -0.079 0.000 0.251 205 N C -0.660 174.765 175.510 -0.143 0.000 1.097 205 N CA 1.424 54.408 53.050 -0.111 0.000 0.786 205 N CB -0.948 37.500 38.487 -0.066 0.000 1.137 205 N HN 0.658 nan 8.380 nan 0.000 0.566 206 R N -0.948 119.480 120.500 -0.121 0.000 2.573 206 R HA 0.391 4.683 4.340 -0.079 0.000 0.272 206 R C -0.171 175.931 176.300 -0.329 0.000 1.009 206 R CA -0.485 55.505 56.100 -0.183 0.000 1.059 206 R CB 0.667 30.813 30.300 -0.256 0.000 1.112 206 R HN 0.040 nan 8.270 nan 0.000 0.517 207 W N 1.401 122.520 121.300 -0.301 0.000 2.351 207 W HA 0.302 4.918 4.660 -0.073 0.000 0.311 207 W C -0.590 175.563 176.519 -0.610 0.000 1.168 207 W CA 0.011 57.155 57.345 -0.336 0.000 1.200 207 W CB 0.645 29.883 29.460 -0.371 0.000 1.221 207 W HN 0.390 nan 8.180 nan 0.000 0.519 208 Y N 1.202 121.475 120.300 -0.045 0.000 2.446 208 Y HA 0.244 4.747 4.550 -0.078 0.000 0.345 208 Y C 0.089 175.949 175.900 -0.065 0.000 0.984 208 Y CA -1.353 56.696 58.100 -0.085 0.000 1.058 208 Y CB 1.896 40.319 38.460 -0.062 0.000 1.220 208 Y HN 0.293 nan 8.280 nan 0.000 0.455 209 Q N 3.217 123.060 119.800 0.072 0.000 2.349 209 Q HA 0.236 4.528 4.340 -0.079 0.000 0.254 209 Q C -0.062 176.064 176.000 0.209 0.000 0.980 209 Q CA -0.393 55.468 55.803 0.098 0.000 0.924 209 Q CB 0.683 29.448 28.738 0.046 0.000 1.209 209 Q HN 0.765 nan 8.270 nan 0.000 0.445 210 M N 1.951 121.721 119.600 0.284 0.000 2.516 210 M HA 0.300 4.732 4.480 -0.079 0.000 0.259 210 M C 0.665 177.193 176.300 0.380 0.000 1.146 210 M CA 0.491 55.950 55.300 0.264 0.000 1.122 210 M CB 0.394 33.110 32.600 0.193 0.000 1.341 210 M HN 0.591 nan 8.290 nan 0.000 0.478 211 G N 0.253 109.343 108.800 0.483 0.000 2.708 211 G HA2 0.735 4.648 3.960 -0.079 0.000 0.289 211 G HA3 0.735 4.648 3.960 -0.079 0.000 0.289 211 G C -1.529 173.583 174.900 0.353 0.000 1.416 211 G CA -0.588 44.747 45.100 0.393 0.000 0.829 211 G HN 0.112 nan 8.290 nan 0.000 0.480 212 I N 0.536 121.277 120.570 0.284 0.000 2.498 212 I HA 0.260 4.383 4.170 -0.079 0.000 0.290 212 I C -0.032 176.232 176.117 0.244 0.000 1.032 212 I CA -1.070 60.393 61.300 0.271 0.000 1.073 212 I CB 2.389 40.509 38.000 0.200 0.000 1.251 212 I HN 0.142 nan 8.210 nan 0.000 0.426 213 V N 5.197 125.261 119.914 0.249 0.000 2.475 213 V HA -0.058 4.014 4.120 -0.079 0.000 0.292 213 V C 0.901 177.003 176.094 0.013 0.000 1.003 213 V CA 0.811 63.113 62.300 0.004 0.000 1.120 213 V CB 0.621 32.509 31.823 0.109 0.000 0.937 213 V HN 0.973 nan 8.190 nan 0.000 0.476 214 S N 5.493 121.105 115.700 -0.147 0.000 2.942 214 S HA 0.328 4.751 4.470 -0.079 0.000 0.220 214 S C 0.072 174.760 174.600 0.147 0.000 0.945 214 S CA -0.020 58.251 58.200 0.119 0.000 0.851 214 S CB 0.483 63.768 63.200 0.142 0.000 0.820 214 S HN 0.863 nan 8.310 nan 0.000 0.624 215 W N -0.037 121.193 121.300 -0.116 0.000 3.025 215 W HA 0.678 5.290 4.660 -0.080 0.000 0.343 215 W C -0.493 176.012 176.519 -0.022 0.000 1.246 215 W CA -0.642 56.635 57.345 -0.113 0.000 1.178 215 W CB 0.422 29.786 29.460 -0.159 0.000 1.463 215 W HN 0.526 nan 8.180 nan 0.000 0.578 216 G N 0.233 109.211 108.800 0.297 0.000 2.559 216 G HA2 0.498 4.410 3.960 -0.079 0.000 0.291 216 G HA3 0.498 4.410 3.960 -0.079 0.000 0.291 216 G C -1.956 173.112 174.900 0.280 0.000 1.424 216 G CA -0.848 44.367 45.100 0.193 0.000 0.786 216 G HN 0.510 nan 8.290 nan 0.000 0.485 220 C N 1.132 120.457 119.300 0.041 0.000 3.206 220 C HA 0.782 5.194 4.460 -0.079 0.000 0.206 220 C C -0.037 174.970 174.990 0.029 0.000 1.836 220 C CA -0.728 58.314 59.018 0.040 0.000 1.382 220 C CB -1.376 26.392 27.740 0.047 0.000 2.405 220 C HN 0.565 nan 8.230 nan 0.000 0.516 221 R N 0.630 121.118 120.500 -0.020 0.000 2.858 221 R HA 0.144 4.436 4.340 -0.079 0.000 0.252 221 R C -1.943 174.315 176.300 -0.069 0.000 1.063 221 R CA -0.411 55.673 56.100 -0.026 0.000 0.955 221 R CB 0.698 30.991 30.300 -0.011 0.000 1.259 221 R HN 0.331 nan 8.270 nan 0.000 0.477 222 D N 0.574 120.944 120.400 -0.051 0.000 2.424 222 D HA 0.210 4.802 4.640 -0.079 0.000 0.244 222 D C 1.322 177.565 176.300 -0.095 0.000 1.134 222 D CA 1.802 55.761 54.000 -0.069 0.000 0.881 222 D CB 0.878 41.662 40.800 -0.027 0.000 1.191 222 D HN 0.754 nan 8.370 nan 0.000 0.445 223 G N 1.507 110.211 108.800 -0.160 0.000 2.184 223 G HA2 -0.248 3.665 3.960 -0.079 0.000 0.264 223 G HA3 -0.248 3.665 3.960 -0.079 0.000 0.264 223 G C 0.379 175.150 174.900 -0.216 0.000 0.975 223 G CA 0.316 45.339 45.100 -0.127 0.000 0.642 223 G HN 0.414 nan 8.290 nan 0.000 0.536 224 K N -0.696 119.475 120.400 -0.382 0.000 2.281 224 K HA 0.779 5.051 4.320 -0.079 0.000 0.242 224 K C -0.859 175.375 176.600 -0.610 0.000 0.971 224 K CA -0.645 55.488 56.287 -0.257 0.000 0.834 224 K CB 1.673 34.139 32.500 -0.057 0.000 1.181 224 K HN 0.194 nan 8.250 nan 0.000 0.435 225 Y N -1.590 118.731 120.300 0.036 0.000 2.581 225 Y HA 0.432 4.935 4.550 -0.080 0.000 0.345 225 Y C 0.711 176.504 175.900 -0.177 0.000 1.036 225 Y CA -1.161 56.883 58.100 -0.094 0.000 1.042 225 Y CB 1.885 40.209 38.460 -0.227 0.000 1.289 225 Y HN 0.678 nan 8.280 nan 0.000 0.471 226 G N 0.941 109.710 108.800 -0.053 0.000 2.415 226 G HA2 0.486 4.399 3.960 -0.079 0.000 0.269 226 G HA3 0.486 4.399 3.960 -0.079 0.000 0.269 226 G C -1.523 173.027 174.900 -0.584 0.000 1.209 226 G CA -0.160 44.803 45.100 -0.227 0.000 0.835 226 G HN 0.318 nan 8.290 nan 0.000 0.534 227 F N 0.303 119.713 119.950 -0.900 0.000 2.469 227 F HA 0.558 5.037 4.527 -0.080 0.000 0.332 227 F C -0.495 174.648 175.800 -1.095 0.000 1.103 227 F CA -0.452 56.958 58.000 -0.983 0.000 0.979 227 F CB 2.105 40.151 39.000 -1.591 0.000 1.137 227 F HN 0.324 nan 8.300 nan 0.000 0.463 228 Y N -0.055 119.852 120.300 -0.654 0.000 2.499 228 Y HA 0.425 4.926 4.550 -0.081 0.000 0.347 228 Y C 0.174 175.769 175.900 -0.509 0.000 0.987 228 Y CA -1.463 56.234 58.100 -0.672 0.000 1.044 228 Y CB 1.585 39.318 38.460 -1.213 0.000 1.245 228 Y HN 0.403 nan 8.280 nan 0.000 0.461 229 T N 2.606 117.133 114.554 -0.045 0.000 2.870 229 T HA -0.032 4.270 4.350 -0.079 0.000 0.300 229 T C -0.195 174.613 174.700 0.180 0.000 0.989 229 T CA -0.109 62.050 62.100 0.098 0.000 1.139 229 T CB -0.159 68.797 68.868 0.146 0.000 0.920 229 T HN 0.469 nan 8.240 nan 0.000 0.537 230 H N 4.521 123.706 119.070 0.192 0.000 3.157 230 H HA 0.157 4.666 4.556 -0.079 0.000 0.260 230 H C 1.016 176.504 175.328 0.266 0.000 1.232 230 H CA -0.538 55.718 56.048 0.347 0.000 1.488 230 H CB -0.097 29.853 29.762 0.314 0.000 1.548 230 H HN 0.392 nan 8.280 nan 0.000 0.487 231 V N 6.014 126.186 119.914 0.431 0.000 2.287 231 V HA -0.300 3.772 4.120 -0.079 0.000 0.248 231 V C 2.211 178.544 176.094 0.397 0.000 1.053 231 V CA 1.962 64.481 62.300 0.364 0.000 1.027 231 V CB -0.904 31.101 31.823 0.302 0.000 0.646 231 V HN 0.593 nan 8.190 nan 0.000 0.447 232 F N 1.283 121.450 119.950 0.362 0.000 2.095 232 F HA -0.154 4.325 4.527 -0.080 0.000 0.298 232 F C 2.589 178.514 175.800 0.208 0.000 1.104 232 F CA 1.606 59.768 58.000 0.270 0.000 1.232 232 F CB -0.404 38.751 39.000 0.258 0.000 0.987 232 F HN -0.041 nan 8.300 nan 0.000 0.475 233 R N 0.421 120.942 120.500 0.035 0.000 2.170 233 R HA -0.117 4.175 4.340 -0.079 0.000 0.242 233 R C 1.672 177.882 176.300 -0.150 0.000 1.145 233 R CA 1.306 57.249 56.100 -0.261 0.000 0.984 233 R CB -0.846 29.245 30.300 -0.347 0.000 0.869 233 R HN 0.391 nan 8.270 nan 0.000 0.455 234 L N -0.239 120.988 121.223 0.006 0.000 2.857 234 L HA 0.190 4.482 4.340 -0.079 0.000 0.249 234 L C 1.897 178.861 176.870 0.158 0.000 1.172 234 L CA -0.128 54.780 54.840 0.114 0.000 0.980 234 L CB 0.180 42.353 42.059 0.189 0.000 1.299 234 L HN -0.064 nan 8.230 nan 0.000 0.535 235 K N 1.630 122.032 120.400 0.004 0.000 2.209 235 K HA -0.181 4.091 4.320 -0.079 0.000 0.204 235 K C 2.037 178.644 176.600 0.011 0.000 1.048 235 K CA 1.362 57.663 56.287 0.023 0.000 0.940 235 K CB 0.222 32.713 32.500 -0.014 0.000 0.729 235 K HN 0.393 nan 8.250 nan 0.000 0.451 236 K N -0.807 119.587 120.400 -0.009 0.000 2.063 236 K HA -0.215 4.057 4.320 -0.079 0.000 0.208 236 K C 1.972 178.606 176.600 0.056 0.000 1.048 236 K CA 1.622 57.915 56.287 0.010 0.000 0.928 236 K CB -0.719 31.790 32.500 0.014 0.000 0.713 236 K HN 0.262 nan 8.250 nan 0.000 0.442 237 W N 2.152 123.429 121.300 -0.039 0.000 2.381 237 W HA 0.041 4.653 4.660 -0.081 0.000 0.301 237 W C 1.650 178.119 176.519 -0.084 0.000 1.205 237 W CA 1.038 58.349 57.345 -0.057 0.000 1.285 237 W CB -0.088 29.352 29.460 -0.033 0.000 1.133 237 W HN -0.061 nan 8.180 nan 0.000 0.521 238 I N 0.663 121.178 120.570 -0.092 0.000 2.127 238 I HA -0.395 3.727 4.170 -0.079 0.000 0.241 238 I C 2.579 178.427 176.117 -0.448 0.000 1.075 238 I CA 1.867 62.952 61.300 -0.358 0.000 1.334 238 I CB -0.827 37.138 38.000 -0.059 0.000 1.040 238 I HN 0.090 nan 8.210 nan 0.000 0.405 239 Q N 0.474 120.120 119.800 -0.256 0.000 2.084 239 Q HA -0.270 4.022 4.340 -0.079 0.000 0.202 239 Q C 2.249 178.084 176.000 -0.275 0.000 0.978 239 Q CA 1.574 57.236 55.803 -0.236 0.000 0.844 239 Q CB -0.184 28.482 28.738 -0.120 0.000 0.898 239 Q HN 0.406 nan 8.270 nan 0.000 0.426 240 K N 0.526 120.765 120.400 -0.268 0.000 2.032 240 K HA -0.174 4.098 4.320 -0.079 0.000 0.209 240 K C 1.965 178.389 176.600 -0.293 0.000 1.048 240 K CA 1.495 57.644 56.287 -0.230 0.000 0.927 240 K CB -0.017 32.378 32.500 -0.175 0.000 0.712 240 K HN 0.021 nan 8.250 nan 0.000 0.441 241 V N 1.648 121.231 119.914 -0.552 0.000 2.295 241 V HA -0.267 3.806 4.120 -0.079 0.000 0.246 241 V C 2.352 178.145 176.094 -0.501 0.000 1.049 241 V CA 1.889 63.826 62.300 -0.604 0.000 1.024 241 V CB -0.377 30.751 31.823 -1.159 0.000 0.648 241 V HN 0.333 nan 8.190 nan 0.000 0.447 242 I N 1.564 121.698 120.570 -0.727 0.000 2.142 242 I HA -0.226 3.896 4.170 -0.079 0.000 0.240 242 I C 2.082 178.043 176.117 -0.260 0.000 1.078 242 I CA 2.047 62.894 61.300 -0.756 0.000 1.343 242 I CB -0.612 36.882 38.000 -0.844 0.000 1.046 242 I HN 0.515 nan 8.210 nan 0.000 0.405 243 D N -0.200 120.076 120.400 -0.207 0.000 2.336 243 D HA -0.174 4.419 4.640 -0.079 0.000 0.229 243 D C 1.694 177.936 176.300 -0.097 0.000 1.061 243 D CA 0.436 54.373 54.000 -0.106 0.000 0.875 243 D CB -0.197 40.544 40.800 -0.099 0.000 0.904 243 D HN 0.455 nan 8.370 nan 0.000 0.525 244 Q N -1.346 118.391 119.800 -0.105 0.000 2.245 244 Q HA 0.189 4.481 4.340 -0.079 0.000 0.236 244 Q C 0.071 175.798 176.000 -0.455 0.000 0.842 244 Q CA 0.059 55.719 55.803 -0.238 0.000 0.945 244 Q CB 0.355 28.962 28.738 -0.219 0.000 1.122 244 Q HN 0.229 nan 8.270 nan 0.000 0.506 245 F N -1.448 118.490 119.950 -0.021 0.000 2.915 245 F HA 0.411 4.891 4.527 -0.079 0.000 0.347 245 F C 0.708 176.651 175.800 0.238 0.000 1.104 245 F CA -0.163 57.900 58.000 0.104 0.000 1.126 245 F CB 1.411 40.473 39.000 0.103 0.000 1.145 245 F HN 0.005 nan 8.300 nan 0.000 0.541 246 G N 0.000 109.028 108.800 0.380 0.000 5.446 246 G HA2 0.000 3.912 3.960 -0.079 0.000 0.244 246 G HA3 0.000 3.912 3.960 -0.079 0.000 0.244 246 G CA 0.000 45.359 45.100 0.432 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925