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 1azz_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGVEAVPN SWPHQAALFI XDDMYFcGGS LISPEWILTA AHcMDGFVDV DATA SEQUENCE VXLGAHNIRE DEATQVTIQS TDFTVHENYN SFVISNDIAV IRLPVPVTLT DATA SEQUENCE AAIATVGLPS XTDVGXVGTV VTPTGWGLPS DSALGISDVL RQVDVPIMSN DATA SEQUENCE ADcDAVYXGI VTDGNIcIDS TGKGTcNGDS GGPLNYNGLX XXXTYGITSF DATA SEQUENCE GAAGcEAGYP DAFTRVTYFL DWIQTQTGIT P 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 0.000 176.121 176.117 0.007 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 16 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 17 V N 1.205 121.128 119.914 0.015 0.000 2.850 17 V HA 0.996 5.116 4.120 0.000 0.000 0.315 17 V C 1.030 177.136 176.094 0.019 0.000 1.064 17 V CA 0.308 62.619 62.300 0.019 0.000 0.979 17 V CB 1.392 33.229 31.823 0.025 0.000 1.039 17 V HN 1.447 nan 8.190 nan 0.000 0.452 18 G N 1.192 110.004 108.800 0.019 0.000 2.168 18 G HA2 0.007 3.967 3.960 0.000 0.000 0.257 18 G HA3 0.007 3.967 3.960 0.000 0.000 0.257 18 G C 0.476 175.388 174.900 0.020 0.000 0.997 18 G CA 0.544 45.655 45.100 0.019 0.000 0.708 18 G HN 1.838 nan 8.290 nan 0.000 0.520 19 G N -1.970 106.841 108.800 0.019 0.000 3.211 19 G HA2 0.955 4.915 3.960 0.000 0.000 0.262 19 G HA3 0.955 4.915 3.960 0.000 0.000 0.262 19 G C -0.175 174.741 174.900 0.026 0.000 1.352 19 G CA 0.328 45.441 45.100 0.021 0.000 1.004 19 G HN 1.552 nan 8.290 nan 0.000 0.559 20 V N -2.707 117.228 119.914 0.036 0.000 3.113 20 V HA 0.748 4.868 4.120 0.000 0.000 0.316 20 V C -0.131 175.996 176.094 0.056 0.000 1.125 20 V CA -1.051 61.277 62.300 0.046 0.000 1.026 20 V CB 1.659 33.514 31.823 0.055 0.000 1.080 20 V HN 0.880 nan 8.190 nan 0.000 0.444 21 E N 1.212 121.455 120.200 0.071 0.000 2.373 21 E HA 0.539 4.889 4.350 0.000 0.000 0.267 21 E C 0.162 176.852 176.600 0.150 0.000 1.032 21 E CA -0.096 56.367 56.400 0.104 0.000 0.889 21 E CB 1.329 31.105 29.700 0.127 0.000 0.984 21 E HN 1.174 nan 8.360 nan 0.000 0.425 22 A N 3.486 126.438 122.820 0.220 0.000 2.351 22 A HA 0.258 4.578 4.320 0.000 0.000 0.257 22 A C -0.286 177.394 177.584 0.160 0.000 1.087 22 A CA -0.637 51.553 52.037 0.255 0.000 0.798 22 A CB 0.869 20.098 19.000 0.382 0.000 1.033 22 A HN 0.512 nan 8.150 nan 0.000 0.488 23 V N 3.328 123.258 119.914 0.026 0.000 2.585 23 V HA 0.096 4.216 4.120 0.000 0.000 0.296 23 V C -1.922 174.061 176.094 -0.185 0.000 1.035 23 V CA -0.599 61.644 62.300 -0.095 0.000 1.084 23 V CB 0.633 32.389 31.823 -0.112 0.000 0.953 23 V HN 0.742 nan 8.190 nan 0.000 0.483 24 P HA 0.023 nan 4.420 nan 0.000 0.261 24 P C 0.393 177.608 177.300 -0.142 0.000 1.173 24 P CA 0.637 63.457 63.100 -0.467 0.000 0.760 24 P CB -0.009 31.433 31.700 -0.430 0.000 0.783 25 N N -0.048 118.656 118.700 0.006 0.000 2.713 25 N HA -0.234 4.506 4.740 0.000 0.000 0.251 25 N C 0.688 176.177 175.510 -0.035 0.000 1.117 25 N CA 1.062 54.140 53.050 0.046 0.000 0.770 25 N CB -1.767 36.740 38.487 0.033 0.000 1.137 25 N HN 0.471 nan 8.380 nan 0.000 0.566 26 S N -2.051 113.568 115.700 -0.135 0.000 2.515 26 S HA -0.050 4.420 4.470 0.000 0.000 0.231 26 S C 0.184 174.438 174.600 -0.577 0.000 0.987 26 S CA 0.195 58.172 58.200 -0.372 0.000 0.936 26 S CB -0.188 62.710 63.200 -0.504 0.000 0.766 26 S HN 0.484 nan 8.310 nan 0.000 0.528 27 W N 2.355 123.628 121.300 -0.045 0.000 2.317 27 W HA 0.437 5.097 4.660 0.000 0.000 0.290 27 W C -2.273 174.137 176.519 -0.182 0.000 0.937 27 W CA -2.080 55.176 57.345 -0.150 0.000 1.790 27 W CB 1.248 30.556 29.460 -0.252 0.000 1.847 27 W HN 0.088 nan 8.180 nan 0.000 0.411 28 P HA -0.179 nan 4.420 nan 0.000 0.242 28 P C 1.065 178.469 177.300 0.173 0.000 1.197 28 P CA 1.278 64.458 63.100 0.132 0.000 0.765 28 P CB 0.070 31.840 31.700 0.115 0.000 0.936 29 H N -2.873 116.312 119.070 0.192 0.000 2.575 29 H HA 0.215 4.771 4.556 0.000 0.000 0.267 29 H C 0.527 175.956 175.328 0.169 0.000 0.966 29 H CA -0.256 55.891 56.048 0.164 0.000 1.165 29 H CB -0.098 29.753 29.762 0.149 0.000 1.433 29 H HN 0.057 nan 8.280 nan 0.000 0.544 30 Q N 1.611 121.353 119.800 -0.097 0.000 2.313 30 Q HA 0.447 4.787 4.340 0.000 0.000 0.266 30 Q C -0.445 175.687 176.000 0.220 0.000 0.989 30 Q CA 0.014 55.831 55.803 0.024 0.000 0.890 30 Q CB 1.398 30.105 28.738 -0.051 0.000 1.200 30 Q HN 0.541 nan 8.270 nan 0.000 0.396 31 A N 1.969 124.923 122.820 0.223 0.000 2.355 31 A HA 0.807 5.127 4.320 0.000 0.000 0.324 31 A C -1.002 176.712 177.584 0.215 0.000 1.117 31 A CA -0.402 51.760 52.037 0.208 0.000 0.785 31 A CB 1.490 20.558 19.000 0.114 0.000 1.254 31 A HN 0.688 nan 8.150 nan 0.000 0.453 32 A N 1.143 124.020 122.820 0.094 0.000 2.292 32 A HA 0.684 5.004 4.320 0.000 0.000 0.319 32 A C -1.146 176.288 177.584 -0.249 0.000 1.206 32 A CA -0.301 51.653 52.037 -0.138 0.000 0.835 32 A CB 0.263 19.134 19.000 -0.216 0.000 1.164 32 A HN 0.706 nan 8.150 nan 0.000 0.505 33 L N 2.642 123.466 121.223 -0.665 0.000 2.343 33 L HA 0.496 4.836 4.340 0.000 0.000 0.278 33 L C -1.161 175.403 176.870 -0.510 0.000 0.996 33 L CA 0.070 54.665 54.840 -0.409 0.000 0.831 33 L CB 0.961 42.795 42.059 -0.374 0.000 1.232 33 L HN 0.607 nan 8.230 nan 0.000 0.413 34 F N 4.605 124.540 119.950 -0.026 0.000 2.361 34 F HA 0.542 5.069 4.527 -0.000 0.000 0.364 34 F C 0.432 176.182 175.800 -0.084 0.000 1.120 34 F CA -0.240 57.789 58.000 0.049 0.000 1.102 34 F CB 0.689 39.743 39.000 0.091 0.000 1.183 34 F HN 0.271 nan 8.300 nan 0.000 0.476 38 D N 0.307 120.638 120.400 -0.115 0.000 2.860 38 D HA -0.226 4.414 4.640 0.000 0.000 0.229 38 D C 1.132 177.392 176.300 -0.067 0.000 1.169 38 D CA 1.116 55.148 54.000 0.054 0.000 0.737 38 D CB -0.299 40.602 40.800 0.168 0.000 1.080 38 D HN 0.472 nan 8.370 nan 0.000 0.424 39 M N -2.343 117.127 119.600 -0.217 0.000 2.049 39 M HA 0.014 4.494 4.480 0.000 0.000 0.223 39 M C -0.165 175.751 176.300 -0.640 0.000 1.356 39 M CA 0.259 55.252 55.300 -0.512 0.000 1.017 39 M CB 0.855 32.911 32.600 -0.906 0.000 1.639 39 M HN -0.150 nan 8.290 nan 0.000 0.583 40 Y N -0.508 119.803 120.300 0.019 0.000 2.528 40 Y HA 0.586 5.136 4.550 -0.000 0.000 0.335 40 Y C -0.882 175.038 175.900 0.034 0.000 1.093 40 Y CA -1.374 56.736 58.100 0.016 0.000 1.134 40 Y CB 1.157 39.589 38.460 -0.046 0.000 1.253 40 Y HN -0.038 nan 8.280 nan 0.000 0.478 41 F N 1.402 121.356 119.950 0.006 0.000 2.556 41 F HA 0.751 5.278 4.527 -0.000 0.000 0.314 41 F C -1.103 174.620 175.800 -0.127 0.000 1.106 41 F CA -1.002 56.884 58.000 -0.190 0.000 0.911 41 F CB 1.137 39.975 39.000 -0.270 0.000 1.190 41 F HN 0.601 nan 8.300 nan 0.000 0.448 42 c N 2.622 120.644 118.600 -0.965 0.000 3.288 42 c HA 0.837 5.407 4.570 0.000 0.000 0.318 42 c C 0.398 173.973 174.090 -0.858 0.000 1.356 42 c CA -0.718 55.215 56.329 -0.661 0.000 1.359 42 c CB 1.424 43.677 42.510 -0.428 0.000 1.688 42 c HN 1.120 nan 8.230 nan 0.000 0.467 43 G N -0.083 108.463 108.800 -0.423 0.000 2.535 43 G HA2 0.771 4.731 3.960 0.000 0.000 0.303 43 G HA3 0.771 4.731 3.960 0.000 0.000 0.303 43 G C -0.263 174.541 174.900 -0.160 0.000 1.237 43 G CA 0.198 45.167 45.100 -0.218 0.000 0.986 43 G HN 1.338 nan 8.290 nan 0.000 0.494 44 G N -1.774 106.999 108.800 -0.045 0.000 2.608 44 G HA2 0.537 4.497 3.960 0.000 0.000 0.291 44 G HA3 0.537 4.497 3.960 0.000 0.000 0.291 44 G C -1.363 173.584 174.900 0.079 0.000 1.425 44 G CA -0.317 44.780 45.100 -0.006 0.000 0.787 44 G HN 0.810 nan 8.290 nan 0.000 0.484 45 S N -0.032 115.736 115.700 0.113 0.000 2.532 45 S HA 0.498 4.968 4.470 0.000 0.000 0.299 45 S C -0.623 174.084 174.600 0.178 0.000 1.105 45 S CA -0.593 57.724 58.200 0.196 0.000 1.018 45 S CB 1.634 64.954 63.200 0.200 0.000 1.021 45 S HN 0.591 nan 8.310 nan 0.000 0.483 46 L N 5.685 127.034 121.223 0.210 0.000 2.342 46 L HA 0.367 4.707 4.340 0.000 0.000 0.285 46 L C 0.546 177.509 176.870 0.156 0.000 1.095 46 L CA 0.016 54.963 54.840 0.179 0.000 0.843 46 L CB -0.019 42.147 42.059 0.178 0.000 1.201 46 L HN 0.888 nan 8.230 nan 0.000 0.445 47 I N 1.468 122.128 120.570 0.149 0.000 3.860 47 I HA 0.212 4.382 4.170 0.000 0.000 0.319 47 I C 0.574 176.765 176.117 0.123 0.000 1.279 47 I CA -0.044 61.320 61.300 0.107 0.000 1.220 47 I CB 0.466 38.517 38.000 0.086 0.000 1.027 47 I HN 0.546 nan 8.210 nan 0.000 0.428 48 S N 0.058 115.862 115.700 0.173 0.000 2.587 48 S HA 0.452 4.922 4.470 0.000 0.000 0.269 48 S C -2.465 172.231 174.600 0.159 0.000 1.154 48 S CA -0.718 57.590 58.200 0.181 0.000 0.824 48 S CB 1.457 64.825 63.200 0.281 0.000 1.118 48 S HN -0.205 nan 8.310 nan 0.000 0.462 49 P HA -0.038 nan 4.420 nan 0.000 0.218 49 P C 0.104 177.421 177.300 0.028 0.000 1.146 49 P CA 1.409 64.552 63.100 0.072 0.000 0.813 49 P CB 0.020 31.755 31.700 0.057 0.000 0.778 50 E N -3.998 116.203 120.200 0.002 0.000 2.583 50 E HA 0.138 4.488 4.350 0.000 0.000 0.213 50 E C -0.496 175.859 176.600 -0.408 0.000 0.989 50 E CA -0.218 56.050 56.400 -0.221 0.000 0.991 50 E CB 0.078 29.549 29.700 -0.382 0.000 1.040 50 E HN 0.255 nan 8.360 nan 0.000 0.481 51 W N 0.869 122.194 121.300 0.042 0.000 2.839 51 W HA 0.547 5.207 4.660 -0.000 0.000 0.334 51 W C -0.593 175.959 176.519 0.055 0.000 1.064 51 W CA -0.562 56.810 57.345 0.045 0.000 1.236 51 W CB 1.237 30.716 29.460 0.031 0.000 1.405 51 W HN -0.170 nan 8.180 nan 0.000 0.478 52 I N 3.818 124.578 120.570 0.318 0.000 2.474 52 I HA 0.322 4.492 4.170 0.000 0.000 0.294 52 I C -0.832 175.408 176.117 0.204 0.000 1.005 52 I CA -1.163 60.262 61.300 0.208 0.000 1.113 52 I CB 1.442 39.521 38.000 0.132 0.000 1.289 52 I HN 0.121 nan 8.210 nan 0.000 0.436 53 L N 6.451 127.763 121.223 0.148 0.000 2.275 53 L HA 0.612 4.952 4.340 0.000 0.000 0.288 53 L C -0.088 176.810 176.870 0.046 0.000 1.046 53 L CA 0.727 55.634 54.840 0.113 0.000 0.805 53 L CB 1.302 43.419 42.059 0.098 0.000 1.193 53 L HN 0.705 nan 8.230 nan 0.000 0.426 54 T N 3.030 117.582 114.554 -0.004 0.000 2.618 54 T HA 0.830 5.180 4.350 0.000 0.000 0.293 54 T C -1.187 173.411 174.700 -0.169 0.000 1.093 54 T CA -0.036 62.008 62.100 -0.095 0.000 1.061 54 T CB 1.119 69.907 68.868 -0.133 0.000 1.498 54 T HN 0.789 nan 8.240 nan 0.000 0.494 55 A N 0.340 122.990 122.820 -0.283 0.000 2.304 55 A HA 0.739 5.059 4.320 0.000 0.000 0.301 55 A C 1.426 178.726 177.584 -0.473 0.000 1.132 55 A CA 0.236 52.045 52.037 -0.380 0.000 0.819 55 A CB 0.372 19.050 19.000 -0.537 0.000 1.094 55 A HN 1.145 nan 8.150 nan 0.000 0.492 56 A N 0.979 123.490 122.820 -0.515 0.000 1.969 56 A HA -0.132 4.188 4.320 0.000 0.000 0.218 56 A C 1.767 178.923 177.584 -0.713 0.000 1.169 56 A CA 1.732 53.348 52.037 -0.702 0.000 0.635 56 A CB -1.013 17.250 19.000 -1.228 0.000 0.810 56 A HN 1.065 nan 8.150 nan 0.000 0.445 57 H N -1.664 117.083 119.070 -0.538 0.000 2.521 57 H HA -0.079 4.477 4.556 0.000 0.000 0.286 57 H C 1.873 177.041 175.328 -0.265 0.000 1.034 57 H CA 1.423 57.297 56.048 -0.290 0.000 1.278 57 H CB -0.792 28.900 29.762 -0.117 0.000 1.386 57 H HN 0.446 nan 8.280 nan 0.000 0.567 58 c N 0.837 119.072 118.600 -0.608 0.000 2.475 58 c HA 0.078 4.648 4.570 0.000 0.000 0.279 58 c C 2.584 176.451 174.090 -0.372 0.000 1.322 58 c CA 0.232 56.293 56.329 -0.448 0.000 1.734 58 c CB -0.404 41.820 42.510 -0.477 0.000 2.005 58 c HN 0.494 nan 8.230 nan 0.000 0.495 59 M N 0.311 119.670 119.600 -0.401 0.000 2.465 59 M HA 0.079 4.559 4.480 0.000 0.000 0.249 59 M C 1.198 177.328 176.300 -0.283 0.000 1.130 59 M CA 0.670 55.703 55.300 -0.445 0.000 1.067 59 M CB -1.466 30.857 32.600 -0.463 0.000 1.394 59 M HN 0.225 nan 8.290 nan 0.000 0.483 60 D N 0.951 121.237 120.400 -0.190 0.000 2.435 60 D HA -0.130 4.510 4.640 0.000 0.000 0.224 60 D C 1.591 177.917 176.300 0.043 0.000 0.987 60 D CA 1.259 55.234 54.000 -0.040 0.000 0.989 60 D CB -0.046 40.767 40.800 0.020 0.000 0.861 60 D HN 0.452 nan 8.370 nan 0.000 0.512 61 G N -1.327 107.635 108.800 0.268 0.000 2.742 61 G HA2 0.275 4.235 3.960 0.000 0.000 0.204 61 G HA3 0.275 4.235 3.960 0.000 0.000 0.204 61 G C 0.259 175.478 174.900 0.532 0.000 1.126 61 G CA 0.248 45.577 45.100 0.382 0.000 0.829 61 G HN 0.304 nan 8.290 nan 0.000 0.574 62 F N -0.676 119.443 119.950 0.283 0.000 2.645 62 F HA 0.797 5.324 4.527 -0.000 0.000 0.310 62 F C -1.359 174.546 175.800 0.175 0.000 1.102 62 F CA -1.894 56.263 58.000 0.263 0.000 0.952 62 F CB 1.734 40.823 39.000 0.148 0.000 1.326 62 F HN -0.030 nan 8.300 nan 0.000 0.456 63 V N 1.224 121.273 119.914 0.225 0.000 2.709 63 V HA 0.398 4.518 4.120 0.000 0.000 0.308 63 V C -1.328 174.901 176.094 0.225 0.000 1.062 63 V CA -0.758 61.581 62.300 0.064 0.000 0.901 63 V CB 1.761 33.580 31.823 -0.006 0.000 1.003 63 V HN 0.771 nan 8.190 nan 0.000 0.425 64 D N 2.798 123.341 120.400 0.239 0.000 2.329 64 D HA 0.397 5.037 4.640 0.000 0.000 0.232 64 D C -0.542 175.894 176.300 0.226 0.000 1.088 64 D CA -0.075 54.070 54.000 0.241 0.000 0.835 64 D CB 2.377 43.319 40.800 0.236 0.000 1.078 64 D HN 0.278 nan 8.370 nan 0.000 0.495 65 V N 3.490 123.498 119.914 0.156 0.000 2.406 65 V HA 0.206 4.326 4.120 0.000 0.000 0.272 65 V C 0.720 176.894 176.094 0.134 0.000 1.043 65 V CA -0.433 61.940 62.300 0.122 0.000 0.915 65 V CB 1.378 33.252 31.823 0.085 0.000 0.988 65 V HN 0.245 nan 8.190 nan 0.000 0.466 69 G N 0.756 109.660 108.800 0.173 0.000 2.137 69 G HA2 0.010 3.970 3.960 0.000 0.000 0.237 69 G HA3 0.010 3.970 3.960 0.000 0.000 0.237 69 G C 0.009 175.027 174.900 0.197 0.000 1.002 69 G CA 0.322 45.519 45.100 0.162 0.000 0.702 69 G HN 1.051 nan 8.290 nan 0.000 0.515 70 A N -1.268 121.717 122.820 0.275 0.000 2.306 70 A HA 0.862 5.182 4.320 0.000 0.000 0.330 70 A C 0.466 178.362 177.584 0.521 0.000 1.146 70 A CA 0.660 52.884 52.037 0.313 0.000 0.827 70 A CB 1.212 20.320 19.000 0.180 0.000 1.178 70 A HN 0.880 nan 8.150 nan 0.000 0.490 71 H N 0.615 119.900 119.070 0.359 0.000 2.179 71 H HA 0.221 4.777 4.556 0.000 0.000 0.246 71 H C 0.059 175.677 175.328 0.484 0.000 0.904 71 H CA 0.804 57.086 56.048 0.390 0.000 1.113 71 H CB 0.433 30.323 29.762 0.213 0.000 1.396 71 H HN 0.555 nan 8.280 nan 0.000 0.484 72 N N 1.562 120.412 118.700 0.251 0.000 2.546 72 N HA 0.081 4.821 4.740 0.000 0.000 0.238 72 N C 0.829 176.371 175.510 0.053 0.000 0.984 72 N CA -0.191 52.941 53.050 0.137 0.000 0.935 72 N CB 0.507 39.070 38.487 0.126 0.000 1.122 72 N HN 0.589 nan 8.380 nan 0.000 0.510 73 I N 0.471 120.986 120.570 -0.093 0.000 3.176 73 I HA 0.038 4.208 4.170 0.000 0.000 0.275 73 I C 1.212 177.261 176.117 -0.115 0.000 1.298 73 I CA 0.522 61.698 61.300 -0.206 0.000 1.445 73 I CB 0.075 37.778 38.000 -0.495 0.000 1.075 73 I HN 0.198 nan 8.210 nan 0.000 0.482 74 R N 0.969 121.427 120.500 -0.070 0.000 2.312 74 R HA 0.279 4.619 4.340 0.000 0.000 0.205 74 R C 0.242 176.522 176.300 -0.033 0.000 0.904 74 R CA 0.100 56.167 56.100 -0.056 0.000 1.052 74 R CB 0.308 30.584 30.300 -0.040 0.000 1.014 74 R HN 0.525 nan 8.270 nan 0.000 0.503 75 E N 0.322 120.515 120.200 -0.010 0.000 2.232 75 E HA 0.070 4.420 4.350 0.000 0.000 0.264 75 E C -1.023 175.576 176.600 -0.001 0.000 0.973 75 E CA -0.633 55.770 56.400 0.004 0.000 0.849 75 E CB 1.231 30.952 29.700 0.034 0.000 1.198 75 E HN -0.167 nan 8.360 nan 0.000 0.407 76 D N 1.826 122.226 120.400 0.001 0.000 2.564 76 D HA 0.077 4.717 4.640 0.000 0.000 0.226 76 D C -0.907 175.403 176.300 0.018 0.000 1.149 76 D CA -0.036 53.964 54.000 -0.001 0.000 0.994 76 D CB -0.101 40.694 40.800 -0.008 0.000 1.029 76 D HN 0.245 nan 8.370 nan 0.000 0.517 77 E N 0.480 120.701 120.200 0.034 0.000 2.366 77 E HA 0.343 4.693 4.350 0.000 0.000 0.266 77 E C 0.835 177.461 176.600 0.043 0.000 1.051 77 E CA -0.486 55.945 56.400 0.051 0.000 0.884 77 E CB 1.269 31.018 29.700 0.082 0.000 1.006 77 E HN 0.316 nan 8.360 nan 0.000 0.417 78 A N 2.040 124.884 122.820 0.041 0.000 2.121 78 A HA -0.135 4.185 4.320 0.000 0.000 0.218 78 A C 1.962 179.569 177.584 0.040 0.000 1.154 78 A CA 1.630 53.687 52.037 0.034 0.000 0.679 78 A CB -0.635 18.382 19.000 0.028 0.000 0.795 78 A HN 0.703 nan 8.150 nan 0.000 0.458 79 T N -2.369 112.217 114.554 0.053 0.000 3.054 79 T HA 0.103 4.453 4.350 0.000 0.000 0.259 79 T C 0.845 175.586 174.700 0.068 0.000 1.092 79 T CA 0.025 62.161 62.100 0.061 0.000 1.121 79 T CB -0.206 68.707 68.868 0.075 0.000 0.912 79 T HN 0.538 nan 8.240 nan 0.000 0.489 80 Q N 1.070 120.910 119.800 0.066 0.000 2.364 80 Q HA 0.483 4.823 4.340 0.000 0.000 0.267 80 Q C -1.103 174.927 176.000 0.050 0.000 0.999 80 Q CA -0.197 55.646 55.803 0.066 0.000 0.886 80 Q CB 1.399 30.170 28.738 0.054 0.000 1.243 80 Q HN 0.175 nan 8.270 nan 0.000 0.415 81 V N 2.015 121.963 119.914 0.057 0.000 2.588 81 V HA 0.363 4.483 4.120 0.000 0.000 0.304 81 V C -0.489 175.635 176.094 0.051 0.000 1.042 81 V CA -0.684 61.645 62.300 0.047 0.000 0.877 81 V CB 2.336 34.190 31.823 0.052 0.000 0.996 81 V HN 0.777 nan 8.190 nan 0.000 0.425 82 T N 6.094 120.671 114.554 0.038 0.000 2.792 82 T HA 0.657 5.007 4.350 0.000 0.000 0.280 82 T C -0.615 174.112 174.700 0.044 0.000 0.990 82 T CA -0.302 61.825 62.100 0.045 0.000 0.960 82 T CB 0.923 69.801 68.868 0.017 0.000 0.939 82 T HN 0.327 nan 8.240 nan 0.000 0.439 83 I N 2.952 123.558 120.570 0.060 0.000 2.498 83 I HA 0.393 4.563 4.170 0.000 0.000 0.290 83 I C 0.017 176.180 176.117 0.076 0.000 1.032 83 I CA -0.815 60.516 61.300 0.050 0.000 1.073 83 I CB 2.026 40.050 38.000 0.040 0.000 1.251 83 I HN 0.611 nan 8.210 nan 0.000 0.426 84 Q N 3.361 123.207 119.800 0.075 0.000 2.230 84 Q HA 0.534 4.874 4.340 0.000 0.000 0.253 84 Q C -0.814 175.255 176.000 0.115 0.000 0.919 84 Q CA -0.171 55.707 55.803 0.126 0.000 0.908 84 Q CB 1.803 30.607 28.738 0.111 0.000 1.245 84 Q HN 0.739 nan 8.270 nan 0.000 0.437 85 S N 1.344 117.149 115.700 0.176 0.000 2.599 85 S HA 0.555 5.025 4.470 0.000 0.000 0.287 85 S C -0.515 174.249 174.600 0.273 0.000 1.105 85 S CA -0.401 57.897 58.200 0.163 0.000 0.899 85 S CB 2.063 65.355 63.200 0.152 0.000 1.100 85 S HN 0.676 nan 8.310 nan 0.000 0.482 86 T N 1.572 116.214 114.554 0.147 0.000 3.144 86 T HA 0.286 4.636 4.350 0.000 0.000 0.290 86 T C -1.126 173.332 174.700 -0.402 0.000 0.966 86 T CA -0.197 61.922 62.100 0.033 0.000 0.907 86 T CB 0.102 68.992 68.868 0.035 0.000 1.152 86 T HN 0.539 nan 8.240 nan 0.000 0.532 87 D N 1.899 122.154 120.400 -0.242 0.000 2.440 87 D HA 0.511 5.151 4.640 0.000 0.000 0.239 87 D C -1.026 175.205 176.300 -0.115 0.000 1.084 87 D CA -0.585 53.239 54.000 -0.293 0.000 0.843 87 D CB 0.337 41.049 40.800 -0.147 0.000 1.097 87 D HN 0.215 nan 8.370 nan 0.000 0.531 88 F N -0.169 119.827 119.950 0.076 0.000 2.654 88 F HA 0.615 5.142 4.527 -0.000 0.000 0.308 88 F C -0.684 175.201 175.800 0.141 0.000 1.108 88 F CA -1.051 57.019 58.000 0.116 0.000 0.957 88 F CB 1.492 40.539 39.000 0.078 0.000 1.309 88 F HN -0.103 nan 8.300 nan 0.000 0.446 89 T N 2.120 116.921 114.554 0.412 0.000 2.841 89 T HA 0.595 4.945 4.350 0.000 0.000 0.285 89 T C -0.727 174.204 174.700 0.384 0.000 0.991 89 T CA -0.749 61.558 62.100 0.345 0.000 0.966 89 T CB 1.549 70.595 68.868 0.297 0.000 0.962 89 T HN 0.907 nan 8.240 nan 0.000 0.438 90 V N 1.347 121.440 119.914 0.299 0.000 2.834 90 V HA 0.529 4.649 4.120 0.000 0.000 0.313 90 V C 0.405 176.642 176.094 0.239 0.000 1.060 90 V CA -0.858 61.553 62.300 0.184 0.000 0.989 90 V CB 1.351 33.178 31.823 0.007 0.000 1.041 90 V HN 0.950 nan 8.190 nan 0.000 0.459 91 H N 2.088 121.100 119.070 -0.097 0.000 3.125 91 H HA -0.002 4.554 4.556 -0.000 0.000 0.310 91 H C 0.920 176.295 175.328 0.078 0.000 0.980 91 H CA 1.152 57.061 56.048 -0.232 0.000 1.422 91 H CB 1.090 30.504 29.762 -0.580 0.000 1.432 91 H HN 0.942 nan 8.280 nan 0.000 0.577 92 E N 3.322 123.470 120.200 -0.086 0.000 2.209 92 E HA -0.186 4.164 4.350 0.000 0.000 0.196 92 E C 1.123 177.780 176.600 0.095 0.000 0.993 92 E CA 1.096 57.520 56.400 0.040 0.000 0.819 92 E CB 0.086 29.805 29.700 0.031 0.000 0.745 92 E HN 0.479 nan 8.360 nan 0.000 0.477 93 N N -0.246 118.561 118.700 0.178 0.000 2.320 93 N HA -0.031 4.709 4.740 0.000 0.000 0.237 93 N C -1.175 174.515 175.510 0.300 0.000 1.129 93 N CA -0.322 52.894 53.050 0.276 0.000 0.854 93 N CB -0.065 38.618 38.487 0.327 0.000 1.083 93 N HN 0.081 nan 8.380 nan 0.000 0.504 94 Y N 1.056 121.459 120.300 0.172 0.000 2.442 94 Y HA 0.372 4.922 4.550 0.000 0.000 0.330 94 Y C -0.432 175.506 175.900 0.063 0.000 1.129 94 Y CA -0.621 57.526 58.100 0.079 0.000 1.365 94 Y CB 0.285 38.771 38.460 0.043 0.000 1.233 94 Y HN 0.021 nan 8.280 nan 0.000 0.529 95 N N 3.544 121.893 118.700 -0.585 0.000 2.524 95 N HA 0.105 4.845 4.740 0.000 0.000 0.261 95 N C 0.120 175.222 175.510 -0.681 0.000 0.998 95 N CA 0.134 52.892 53.050 -0.487 0.000 0.915 95 N CB 1.198 39.582 38.487 -0.171 0.000 1.187 95 N HN 0.717 nan 8.380 nan 0.000 0.507 96 S N 2.854 118.109 115.700 -0.742 0.000 2.453 96 S HA -0.088 4.382 4.470 0.000 0.000 0.231 96 S C 1.627 176.114 174.600 -0.188 0.000 1.005 96 S CA 0.180 58.103 58.200 -0.462 0.000 0.949 96 S CB -0.454 62.635 63.200 -0.185 0.000 0.774 96 S HN 0.505 nan 8.310 nan 0.000 0.510 97 F N 1.791 121.598 119.950 -0.239 0.000 2.186 97 F HA 0.165 4.692 4.527 0.000 0.000 0.299 97 F C 1.952 177.640 175.800 -0.187 0.000 1.090 97 F CA 1.038 58.933 58.000 -0.174 0.000 1.307 97 F CB -0.058 38.861 39.000 -0.136 0.000 1.019 97 F HN 0.216 nan 8.300 nan 0.000 0.489 98 V N 0.854 120.670 119.914 -0.163 0.000 3.380 98 V HA 0.259 4.379 4.120 0.000 0.000 0.307 98 V C 0.549 176.491 176.094 -0.253 0.000 1.434 98 V CA 0.069 62.222 62.300 -0.244 0.000 1.075 98 V CB -0.685 31.097 31.823 -0.069 0.000 0.954 98 V HN 0.292 nan 8.190 nan 0.000 0.444 99 I N 1.223 121.654 120.570 -0.231 0.000 6.521 99 I HA -0.197 3.973 4.170 0.000 0.000 0.126 99 I C 0.371 176.494 176.117 0.010 0.000 1.822 99 I CA 0.745 61.975 61.300 -0.116 0.000 2.063 99 I CB -2.015 35.854 38.000 -0.219 0.000 3.493 99 I HN 0.533 nan 8.210 nan 0.000 0.177 100 S N 0.847 116.533 115.700 -0.022 0.000 2.565 100 S HA 0.600 5.070 4.470 0.000 0.000 0.290 100 S C 0.762 175.429 174.600 0.111 0.000 1.150 100 S CA -0.571 57.660 58.200 0.053 0.000 1.058 100 S CB 2.050 65.263 63.200 0.023 0.000 1.032 100 S HN 0.426 nan 8.310 nan 0.000 0.510 101 N N 0.540 119.302 118.700 0.104 0.000 2.738 101 N HA -0.159 4.581 4.740 0.000 0.000 0.249 101 N C -1.077 174.317 175.510 -0.194 0.000 1.047 101 N CA 0.877 53.880 53.050 -0.077 0.000 0.707 101 N CB -1.257 37.141 38.487 -0.147 0.000 0.937 101 N HN 0.873 nan 8.380 nan 0.000 0.545 102 D N 1.208 121.533 120.400 -0.125 0.000 2.608 102 D HA 0.366 5.006 4.640 0.000 0.000 0.224 102 D C -0.001 176.077 176.300 -0.371 0.000 1.123 102 D CA 0.028 53.952 54.000 -0.127 0.000 1.030 102 D CB -0.250 40.594 40.800 0.074 0.000 1.093 102 D HN 0.515 nan 8.370 nan 0.000 0.497 103 I N 0.972 121.241 120.570 -0.500 0.000 2.619 103 I HA 0.685 4.855 4.170 0.000 0.000 0.292 103 I C -1.587 174.341 176.117 -0.316 0.000 1.100 103 I CA -0.564 60.449 61.300 -0.478 0.000 1.043 103 I CB 1.623 39.145 38.000 -0.798 0.000 1.239 103 I HN 0.245 nan 8.210 nan 0.000 0.420 104 A N 5.749 128.505 122.820 -0.107 0.000 2.594 104 A HA 0.825 5.145 4.320 0.000 0.000 0.291 104 A C -2.055 175.647 177.584 0.196 0.000 1.105 104 A CA -0.576 51.509 52.037 0.080 0.000 0.694 104 A CB 2.121 21.090 19.000 -0.052 0.000 1.291 104 A HN 0.578 nan 8.150 nan 0.000 0.410 105 V N 1.888 121.991 119.914 0.314 0.000 2.686 105 V HA 0.583 4.703 4.120 0.000 0.000 0.306 105 V C -1.244 175.097 176.094 0.411 0.000 1.065 105 V CA -0.462 62.047 62.300 0.349 0.000 0.894 105 V CB 1.487 33.500 31.823 0.317 0.000 1.004 105 V HN 0.742 nan 8.190 nan 0.000 0.424 106 I N 6.181 126.962 120.570 0.351 0.000 2.392 106 I HA 0.583 4.753 4.170 0.000 0.000 0.295 106 I C 0.166 176.376 176.117 0.156 0.000 0.985 106 I CA -0.612 60.860 61.300 0.287 0.000 1.221 106 I CB 1.595 39.698 38.000 0.173 0.000 1.366 106 I HN 0.455 nan 8.210 nan 0.000 0.467 107 R N 6.281 126.737 120.500 -0.074 0.000 2.255 107 R HA 0.536 4.876 4.340 0.000 0.000 0.326 107 R C -0.987 175.122 176.300 -0.317 0.000 0.986 107 R CA -0.686 55.067 56.100 -0.578 0.000 0.847 107 R CB 0.962 30.792 30.300 -0.783 0.000 1.111 107 R HN 0.603 nan 8.270 nan 0.000 0.452 108 L N 6.560 127.593 121.223 -0.318 0.000 2.417 108 L HA 0.219 4.559 4.340 0.000 0.000 0.268 108 L C -1.494 175.273 176.870 -0.173 0.000 1.158 108 L CA -1.771 52.971 54.840 -0.163 0.000 0.819 108 L CB 1.014 43.007 42.059 -0.111 0.000 1.112 108 L HN 0.488 nan 8.230 nan 0.000 0.458 109 P HA -0.070 nan 4.420 nan 0.000 0.214 109 P C -0.140 177.110 177.300 -0.083 0.000 1.162 109 P CA 0.848 63.895 63.100 -0.087 0.000 0.879 109 P CB 0.305 31.976 31.700 -0.049 0.000 0.786 110 V N 0.744 120.622 119.914 -0.060 0.000 2.628 110 V HA 0.326 4.446 4.120 0.000 0.000 0.306 110 V C -2.308 173.759 176.094 -0.046 0.000 1.045 110 V CA -2.181 60.092 62.300 -0.046 0.000 0.905 110 V CB 1.610 33.418 31.823 -0.026 0.000 0.997 110 V HN -0.010 nan 8.190 nan 0.000 0.436 111 P HA 0.101 nan 4.420 nan 0.000 0.267 111 P C -0.306 176.993 177.300 -0.002 0.000 1.205 111 P CA 0.209 63.295 63.100 -0.023 0.000 0.765 111 P CB 0.814 32.510 31.700 -0.008 0.000 0.828 112 V N 1.203 121.123 119.914 0.011 0.000 2.924 112 V HA 0.256 4.376 4.120 0.000 0.000 0.305 112 V C 0.468 176.580 176.094 0.030 0.000 1.073 112 V CA -0.249 62.066 62.300 0.024 0.000 1.098 112 V CB -0.240 31.607 31.823 0.040 0.000 1.000 112 V HN 0.510 nan 8.190 nan 0.000 0.484 113 T N 5.238 119.810 114.554 0.030 0.000 2.749 113 T HA 0.452 4.802 4.350 0.000 0.000 0.295 113 T C -0.235 174.488 174.700 0.039 0.000 0.936 113 T CA -0.243 61.875 62.100 0.031 0.000 1.060 113 T CB 0.541 69.424 68.868 0.025 0.000 0.904 113 T HN 0.450 nan 8.240 nan 0.000 0.500 114 L N 5.451 126.699 121.223 0.042 0.000 2.363 114 L HA 0.258 4.598 4.340 0.000 0.000 0.286 114 L C 1.401 178.296 176.870 0.042 0.000 1.106 114 L CA 0.116 54.985 54.840 0.049 0.000 0.859 114 L CB -0.582 41.508 42.059 0.051 0.000 1.223 114 L HN 0.834 nan 8.230 nan 0.000 0.446 115 T N -0.709 113.872 114.554 0.044 0.000 2.880 115 T HA 0.577 4.927 4.350 0.000 0.000 0.279 115 T C 1.383 176.106 174.700 0.039 0.000 0.990 115 T CA -0.152 61.971 62.100 0.037 0.000 0.938 115 T CB 0.915 69.806 68.868 0.038 0.000 1.206 115 T HN 0.407 nan 8.240 nan 0.000 0.573 116 A N 0.086 122.924 122.820 0.030 0.000 1.972 116 A HA 0.225 4.545 4.320 0.000 0.000 0.219 116 A C 2.453 180.057 177.584 0.034 0.000 1.169 116 A CA 1.676 53.728 52.037 0.025 0.000 0.635 116 A CB -1.468 17.541 19.000 0.014 0.000 0.810 116 A HN 1.177 nan 8.150 nan 0.000 0.446 117 A N -1.285 121.562 122.820 0.045 0.000 2.169 117 A HA 0.439 4.759 4.320 0.000 0.000 0.212 117 A C 0.738 178.374 177.584 0.086 0.000 1.153 117 A CA 0.252 52.327 52.037 0.062 0.000 0.756 117 A CB -0.132 18.910 19.000 0.069 0.000 0.813 117 A HN 0.402 nan 8.150 nan 0.000 0.471 118 I N 0.195 120.815 120.570 0.083 0.000 2.418 118 I HA 0.592 4.762 4.170 0.000 0.000 0.287 118 I C -0.117 176.060 176.117 0.101 0.000 1.008 118 I CA -0.377 60.984 61.300 0.101 0.000 1.104 118 I CB 1.850 39.904 38.000 0.090 0.000 1.264 118 I HN 0.166 nan 8.210 nan 0.000 0.438 119 A N 4.033 126.932 122.820 0.131 0.000 2.587 119 A HA 0.740 5.060 4.320 0.000 0.000 0.293 119 A C -0.512 177.169 177.584 0.161 0.000 1.087 119 A CA -0.517 51.597 52.037 0.128 0.000 0.692 119 A CB 1.703 20.774 19.000 0.120 0.000 1.291 119 A HN 0.477 nan 8.150 nan 0.000 0.407 120 T N 0.278 114.902 114.554 0.118 0.000 2.898 120 T HA 0.437 4.787 4.350 0.000 0.000 0.301 120 T C -0.163 174.568 174.700 0.052 0.000 1.049 120 T CA 0.205 62.364 62.100 0.097 0.000 1.095 120 T CB 0.917 69.827 68.868 0.069 0.000 0.976 120 T HN 1.118 nan 8.240 nan 0.000 0.539 121 V N 1.653 121.551 119.914 -0.027 0.000 2.769 121 V HA 0.821 4.941 4.120 0.000 0.000 0.312 121 V C 0.383 176.415 176.094 -0.104 0.000 1.058 121 V CA -0.448 61.739 62.300 -0.189 0.000 0.952 121 V CB 1.716 33.227 31.823 -0.521 0.000 1.019 121 V HN 0.964 nan 8.190 nan 0.000 0.445 122 G N 4.653 113.391 108.800 -0.105 0.000 2.395 122 G HA2 0.529 4.489 3.960 0.000 0.000 0.283 122 G HA3 0.529 4.489 3.960 0.000 0.000 0.283 122 G C -0.967 173.865 174.900 -0.114 0.000 1.178 122 G CA -0.530 44.523 45.100 -0.079 0.000 0.837 122 G HN 0.554 nan 8.290 nan 0.000 0.518 123 L N 3.350 124.518 121.223 -0.092 0.000 2.371 123 L HA 0.411 4.751 4.340 0.000 0.000 0.272 123 L C -1.604 175.180 176.870 -0.143 0.000 1.124 123 L CA -2.049 52.725 54.840 -0.109 0.000 0.816 123 L CB 1.395 43.422 42.059 -0.052 0.000 1.129 123 L HN 0.341 nan 8.230 nan 0.000 0.448 124 P HA 0.316 nan 4.420 nan 0.000 0.288 124 P C -1.000 176.262 177.300 -0.063 0.000 1.267 124 P CA -0.522 62.455 63.100 -0.205 0.000 0.815 124 P CB 1.462 32.864 31.700 -0.497 0.000 0.989 128 D N 1.614 122.120 120.400 0.178 0.000 2.368 128 D HA 0.349 4.989 4.640 0.000 0.000 0.240 128 D C 0.848 177.184 176.300 0.061 0.000 1.169 128 D CA -0.052 54.066 54.000 0.197 0.000 0.906 128 D CB 1.181 42.044 40.800 0.104 0.000 1.187 128 D HN 0.490 nan 8.370 nan 0.000 0.435 129 V N -1.000 118.827 119.914 -0.145 0.000 2.785 129 V HA 0.655 4.775 4.120 0.000 0.000 0.300 129 V C 0.911 176.873 176.094 -0.220 0.000 1.062 129 V CA -0.824 61.291 62.300 -0.309 0.000 1.029 129 V CB 1.101 32.489 31.823 -0.725 0.000 1.024 129 V HN 0.509 nan 8.190 nan 0.000 0.477 133 G N 2.870 111.606 108.800 -0.106 0.000 2.199 133 G HA2 -0.236 3.724 3.960 0.000 0.000 0.254 133 G HA3 -0.236 3.724 3.960 0.000 0.000 0.254 133 G C 0.336 175.161 174.900 -0.126 0.000 0.982 133 G CA 0.348 45.391 45.100 -0.095 0.000 0.632 133 G HN 1.018 nan 8.290 nan 0.000 0.529 134 T N 0.956 115.392 114.554 -0.197 0.000 2.928 134 T HA 0.382 4.732 4.350 0.000 0.000 0.305 134 T C 0.578 175.133 174.700 -0.241 0.000 1.035 134 T CA 0.616 62.546 62.100 -0.284 0.000 1.145 134 T CB 2.044 70.599 68.868 -0.523 0.000 0.963 134 T HN 1.375 nan 8.240 nan 0.000 0.545 135 V N 5.419 125.251 119.914 -0.138 0.000 2.383 135 V HA 0.672 4.792 4.120 0.000 0.000 0.275 135 V C -0.085 176.022 176.094 0.022 0.000 1.036 135 V CA -0.626 61.640 62.300 -0.056 0.000 0.889 135 V CB 0.439 32.266 31.823 0.005 0.000 0.985 135 V HN 0.733 nan 8.190 nan 0.000 0.459 136 V N 3.592 123.484 119.914 -0.036 0.000 2.994 136 V HA 0.784 4.904 4.120 0.000 0.000 0.318 136 V C 0.107 176.211 176.094 0.017 0.000 1.085 136 V CA -0.419 61.893 62.300 0.020 0.000 0.998 136 V CB 1.823 33.554 31.823 -0.152 0.000 1.063 136 V HN 0.857 nan 8.190 nan 0.000 0.447 137 T N 3.466 118.032 114.554 0.019 0.000 2.991 137 T HA 0.458 4.808 4.350 0.000 0.000 0.347 137 T C -2.777 171.812 174.700 -0.184 0.000 1.122 137 T CA -0.861 61.211 62.100 -0.048 0.000 1.062 137 T CB 1.156 70.048 68.868 0.040 0.000 1.043 137 T HN 0.752 nan 8.240 nan 0.000 0.491 138 P HA 0.302 nan 4.420 nan 0.000 0.275 138 P C -0.372 176.789 177.300 -0.232 0.000 1.228 138 P CA -0.211 62.819 63.100 -0.115 0.000 0.786 138 P CB 0.821 32.573 31.700 0.086 0.000 0.927 139 T N -0.909 113.463 114.554 -0.303 0.000 2.916 139 T HA 0.867 5.217 4.350 0.000 0.000 0.292 139 T C -0.107 174.418 174.700 -0.291 0.000 1.055 139 T CA -0.850 60.999 62.100 -0.418 0.000 1.009 139 T CB 1.943 70.345 68.868 -0.776 0.000 1.118 139 T HN 0.699 nan 8.240 nan 0.000 0.497 140 G N -0.577 108.020 108.800 -0.340 0.000 2.325 140 G HA2 0.352 4.312 3.960 0.000 0.000 0.297 140 G HA3 0.352 4.312 3.960 0.000 0.000 0.297 140 G C -1.035 173.714 174.900 -0.253 0.000 1.448 140 G CA -0.883 44.073 45.100 -0.239 0.000 0.838 140 G HN 0.679 nan 8.290 nan 0.000 0.579 141 W N 1.191 122.555 121.300 0.107 0.000 3.388 141 W HA 0.321 4.981 4.660 -0.000 0.000 0.324 141 W C 1.296 177.851 176.519 0.061 0.000 1.250 141 W CA 0.083 57.475 57.345 0.079 0.000 1.809 141 W CB 0.489 30.008 29.460 0.099 0.000 1.083 141 W HN 0.816 nan 8.180 nan 0.000 0.685 142 G N 0.939 109.870 108.800 0.218 0.000 2.712 142 G HA2 0.220 4.180 3.960 0.000 0.000 0.258 142 G HA3 0.220 4.180 3.960 0.000 0.000 0.258 142 G C 0.089 175.039 174.900 0.083 0.000 1.241 142 G CA -0.691 44.498 45.100 0.148 0.000 0.923 142 G HN -0.056 nan 8.290 nan 0.000 0.548 143 L N 0.434 121.693 121.223 0.061 0.000 2.525 143 L HA 0.041 4.381 4.340 0.000 0.000 0.278 143 L C -1.401 175.489 176.870 0.032 0.000 1.218 143 L CA -0.899 53.965 54.840 0.041 0.000 0.878 143 L CB 0.947 43.026 42.059 0.033 0.000 1.127 143 L HN 0.377 nan 8.230 nan 0.000 0.492 144 P HA 0.001 nan 4.420 nan 0.000 0.239 144 P C -0.337 176.976 177.300 0.021 0.000 1.188 144 P CA 0.381 63.495 63.100 0.022 0.000 0.794 144 P CB 0.528 32.241 31.700 0.022 0.000 0.937 145 S N -2.950 112.763 115.700 0.022 0.000 2.595 145 S HA 0.257 4.727 4.470 0.000 0.000 0.270 145 S C -0.017 174.596 174.600 0.022 0.000 1.145 145 S CA -0.748 57.465 58.200 0.022 0.000 0.825 145 S CB 0.537 63.749 63.200 0.020 0.000 1.107 145 S HN -0.283 nan 8.310 nan 0.000 0.461 146 D N 1.417 121.832 120.400 0.024 0.000 2.263 146 D HA 0.002 4.642 4.640 0.000 0.000 0.208 146 D C 1.245 177.557 176.300 0.019 0.000 0.971 146 D CA 1.378 55.392 54.000 0.023 0.000 0.867 146 D CB -0.170 40.645 40.800 0.026 0.000 0.929 146 D HN 0.562 nan 8.370 nan 0.000 0.492 147 S N -0.008 115.702 115.700 0.018 0.000 2.593 147 S HA 0.254 4.724 4.470 0.000 0.000 0.217 147 S C 0.894 175.503 174.600 0.015 0.000 0.966 147 S CA -0.363 57.846 58.200 0.015 0.000 0.914 147 S CB 0.455 63.664 63.200 0.015 0.000 0.776 147 S HN 0.253 nan 8.310 nan 0.000 0.523 148 A N 1.331 124.161 122.820 0.016 0.000 2.440 148 A HA 0.490 4.810 4.320 0.000 0.000 0.251 148 A C 0.882 178.473 177.584 0.013 0.000 1.089 148 A CA -0.315 51.731 52.037 0.015 0.000 0.779 148 A CB 0.013 19.024 19.000 0.017 0.000 1.022 148 A HN 0.457 nan 8.150 nan 0.000 0.492 149 L N 1.961 123.190 121.223 0.010 0.000 2.558 149 L HA 0.263 4.603 4.340 0.000 0.000 0.225 149 L C 1.219 178.091 176.870 0.004 0.000 1.128 149 L CA 0.700 55.544 54.840 0.007 0.000 0.868 149 L CB -0.401 41.661 42.059 0.005 0.000 1.006 149 L HN 0.863 nan 8.230 nan 0.000 0.454 150 G N -0.177 108.624 108.800 0.003 0.000 2.550 150 G HA2 0.439 4.399 3.960 0.000 0.000 0.293 150 G HA3 0.439 4.399 3.960 0.000 0.000 0.293 150 G C -1.030 173.866 174.900 -0.007 0.000 1.402 150 G CA -0.757 44.340 45.100 -0.006 0.000 0.784 150 G HN -0.001 nan 8.290 nan 0.000 0.482 151 I N -1.209 119.343 120.570 -0.031 0.000 2.945 151 I HA 0.653 4.823 4.170 0.000 0.000 0.292 151 I C 0.689 176.800 176.117 -0.010 0.000 1.093 151 I CA -0.519 60.764 61.300 -0.028 0.000 1.336 151 I CB 1.305 39.235 38.000 -0.117 0.000 1.435 151 I HN 0.350 nan 8.210 nan 0.000 0.593 152 S N 1.780 117.511 115.700 0.052 0.000 2.549 152 S HA 0.014 4.484 4.470 0.000 0.000 0.283 152 S C 0.920 175.608 174.600 0.145 0.000 1.320 152 S CA -0.252 58.005 58.200 0.094 0.000 1.058 152 S CB 0.395 63.662 63.200 0.112 0.000 0.882 152 S HN 0.880 nan 8.310 nan 0.000 0.498 153 D N 3.616 124.075 120.400 0.098 0.000 2.137 153 D HA -0.044 4.596 4.640 0.000 0.000 0.202 153 D C 0.731 177.146 176.300 0.192 0.000 0.970 153 D CA 0.620 54.668 54.000 0.080 0.000 0.837 153 D CB -0.286 40.536 40.800 0.037 0.000 0.981 153 D HN 0.298 nan 8.370 nan 0.000 0.475 154 V N 1.049 121.048 119.914 0.141 0.000 2.612 154 V HA 0.237 4.357 4.120 0.000 0.000 0.301 154 V C -0.206 175.800 176.094 -0.147 0.000 1.046 154 V CA -1.032 61.248 62.300 -0.035 0.000 0.946 154 V CB 1.890 33.688 31.823 -0.042 0.000 1.003 154 V HN 0.120 nan 8.190 nan 0.000 0.459 155 L N 7.025 127.950 121.223 -0.498 0.000 2.416 155 L HA 0.389 4.729 4.340 0.000 0.000 0.272 155 L C 0.307 176.988 176.870 -0.315 0.000 1.161 155 L CA 0.854 55.237 54.840 -0.761 0.000 0.845 155 L CB 0.280 41.917 42.059 -0.704 0.000 1.119 155 L HN 0.654 nan 8.230 nan 0.000 0.464 156 R N 3.238 123.559 120.500 -0.299 0.000 2.930 156 R HA 0.706 5.046 4.340 0.000 0.000 0.257 156 R C -1.347 174.870 176.300 -0.139 0.000 1.107 156 R CA -0.920 55.107 56.100 -0.122 0.000 0.999 156 R CB 1.804 32.055 30.300 -0.081 0.000 1.209 156 R HN 0.751 nan 8.270 nan 0.000 0.486 157 Q N -0.626 119.143 119.800 -0.053 0.000 2.522 157 Q HA 0.700 5.040 4.340 0.000 0.000 0.285 157 Q C -1.760 174.236 176.000 -0.006 0.000 0.982 157 Q CA -1.016 54.749 55.803 -0.063 0.000 0.805 157 Q CB 2.447 31.205 28.738 0.034 0.000 1.457 157 Q HN 0.313 nan 8.270 nan 0.000 0.394 158 V N 0.771 120.677 119.914 -0.012 0.000 2.969 158 V HA 0.420 4.540 4.120 0.000 0.000 0.304 158 V C -1.989 174.116 176.094 0.018 0.000 1.192 158 V CA -0.493 61.816 62.300 0.015 0.000 0.962 158 V CB 2.441 34.271 31.823 0.012 0.000 1.045 158 V HN 0.908 nan 8.190 nan 0.000 0.428 159 D N 4.482 124.902 120.400 0.034 0.000 2.280 159 D HA 0.621 5.261 4.640 0.000 0.000 0.236 159 D C -0.288 176.022 176.300 0.017 0.000 1.082 159 D CA 0.228 54.249 54.000 0.036 0.000 0.834 159 D CB 1.802 42.635 40.800 0.056 0.000 1.100 159 D HN 0.738 nan 8.370 nan 0.000 0.486 160 V N -0.145 119.768 119.914 -0.001 0.000 3.078 160 V HA 0.791 4.911 4.120 0.000 0.000 0.311 160 V C -2.876 173.193 176.094 -0.042 0.000 1.138 160 V CA -2.338 59.955 62.300 -0.012 0.000 1.007 160 V CB 2.648 34.472 31.823 0.002 0.000 1.045 160 V HN 0.259 nan 8.190 nan 0.000 0.432 161 P HA 0.534 nan 4.420 nan 0.000 0.290 161 P C -0.463 176.783 177.300 -0.091 0.000 1.275 161 P CA -0.488 62.566 63.100 -0.076 0.000 0.841 161 P CB 1.826 33.491 31.700 -0.058 0.000 1.042 162 I N 1.345 121.834 120.570 -0.134 0.000 2.638 162 I HA 0.424 4.594 4.170 0.000 0.000 0.286 162 I C 0.387 176.455 176.117 -0.081 0.000 1.088 162 I CA -0.491 60.734 61.300 -0.124 0.000 1.397 162 I CB 0.315 38.208 38.000 -0.180 0.000 1.414 162 I HN 0.330 nan 8.210 nan 0.000 0.566 163 M N 4.039 123.610 119.600 -0.049 0.000 2.777 163 M HA 0.620 5.100 4.480 0.000 0.000 0.307 163 M C -0.196 176.087 176.300 -0.029 0.000 1.228 163 M CA -0.659 54.620 55.300 -0.035 0.000 0.871 163 M CB 1.816 34.404 32.600 -0.019 0.000 1.721 163 M HN 0.805 nan 8.290 nan 0.000 0.487 164 S N 0.879 116.564 115.700 -0.025 0.000 2.585 164 S HA 0.170 4.640 4.470 0.000 0.000 0.273 164 S C 0.345 174.942 174.600 -0.004 0.000 1.339 164 S CA -0.305 57.884 58.200 -0.019 0.000 1.028 164 S CB 0.517 63.706 63.200 -0.018 0.000 0.906 164 S HN 0.837 nan 8.310 nan 0.000 0.528 165 N N 1.866 120.566 118.700 0.000 0.000 2.272 165 N HA -0.043 4.697 4.740 0.000 0.000 0.185 165 N C 1.891 177.412 175.510 0.018 0.000 1.014 165 N CA 1.449 54.508 53.050 0.015 0.000 0.870 165 N CB -0.891 37.601 38.487 0.009 0.000 0.975 165 N HN 0.810 nan 8.380 nan 0.000 0.433 166 A N 0.976 123.800 122.820 0.006 0.000 1.877 166 A HA -0.148 4.172 4.320 0.000 0.000 0.216 166 A C 1.718 179.301 177.584 -0.002 0.000 1.186 166 A CA 1.669 53.707 52.037 0.003 0.000 0.620 166 A CB -0.453 18.545 19.000 -0.003 0.000 0.822 166 A HN 0.166 nan 8.150 nan 0.000 0.443 167 D N -0.841 119.554 120.400 -0.009 0.000 2.178 167 D HA -0.112 4.528 4.640 0.000 0.000 0.202 167 D C 1.947 178.233 176.300 -0.024 0.000 0.974 167 D CA 1.220 55.208 54.000 -0.021 0.000 0.841 167 D CB -0.656 40.129 40.800 -0.026 0.000 0.953 167 D HN 0.439 nan 8.370 nan 0.000 0.478 168 c N 0.890 119.492 118.600 0.003 0.000 2.446 168 c HA -0.140 4.430 4.570 0.000 0.000 0.277 168 c C 2.394 176.509 174.090 0.043 0.000 1.275 168 c CA 0.894 57.240 56.329 0.029 0.000 1.727 168 c CB -0.714 41.850 42.510 0.090 0.000 2.010 168 c HN 0.218 nan 8.230 nan 0.000 0.486 169 D N 0.206 120.643 120.400 0.062 0.000 2.178 169 D HA -0.015 4.625 4.640 0.000 0.000 0.202 169 D C 2.195 178.510 176.300 0.025 0.000 0.974 169 D CA 1.320 55.369 54.000 0.081 0.000 0.841 169 D CB -0.137 40.702 40.800 0.065 0.000 0.953 169 D HN 0.493 nan 8.370 nan 0.000 0.478 170 A N -0.254 122.559 122.820 -0.012 0.000 2.032 170 A HA -0.158 4.162 4.320 0.000 0.000 0.221 170 A C 2.328 179.870 177.584 -0.069 0.000 1.165 170 A CA 1.627 53.645 52.037 -0.032 0.000 0.645 170 A CB -0.541 18.437 19.000 -0.036 0.000 0.807 170 A HN 0.240 nan 8.150 nan 0.000 0.453 171 V N -2.075 117.744 119.914 -0.158 0.000 2.599 171 V HA 0.026 4.146 4.120 0.000 0.000 0.245 171 V C 1.000 176.899 176.094 -0.325 0.000 1.046 171 V CA 0.829 62.940 62.300 -0.315 0.000 1.065 171 V CB -0.699 30.767 31.823 -0.595 0.000 0.703 171 V HN 0.534 nan 8.190 nan 0.000 0.464 175 I N -2.163 118.456 120.570 0.082 0.000 4.026 175 I HA 0.515 4.685 4.170 0.000 0.000 0.324 175 I C -0.480 175.695 176.117 0.098 0.000 1.474 175 I CA -0.452 60.857 61.300 0.015 0.000 1.107 175 I CB 1.001 38.915 38.000 -0.143 0.000 1.345 175 I HN -0.203 nan 8.210 nan 0.000 0.531 176 V N 2.702 122.723 119.914 0.178 0.000 2.583 176 V HA 0.435 4.555 4.120 0.000 0.000 0.287 176 V C 0.869 177.015 176.094 0.087 0.000 1.051 176 V CA 0.612 63.032 62.300 0.200 0.000 1.010 176 V CB 1.127 33.073 31.823 0.205 0.000 0.988 176 V HN 0.672 nan 8.190 nan 0.000 0.478 177 T N -0.116 114.462 114.554 0.040 0.000 2.742 177 T HA 0.350 4.700 4.350 0.000 0.000 0.282 177 T C 0.484 175.112 174.700 -0.120 0.000 1.025 177 T CA -0.640 61.439 62.100 -0.035 0.000 1.020 177 T CB 1.398 70.237 68.868 -0.050 0.000 1.317 177 T HN 0.388 nan 8.240 nan 0.000 0.538 178 D N 0.366 120.636 120.400 -0.217 0.000 2.263 178 D HA 0.068 4.708 4.640 0.000 0.000 0.208 178 D C 2.130 178.017 176.300 -0.688 0.000 0.971 178 D CA 1.436 55.232 54.000 -0.341 0.000 0.867 178 D CB -0.762 39.872 40.800 -0.277 0.000 0.929 178 D HN 0.794 nan 8.370 nan 0.000 0.492 179 G N -0.364 107.938 108.800 -0.830 0.000 2.625 179 G HA2 -0.133 3.827 3.960 0.000 0.000 0.214 179 G HA3 -0.133 3.827 3.960 0.000 0.000 0.214 179 G C 0.526 175.379 174.900 -0.077 0.000 1.132 179 G CA 0.011 44.731 45.100 -0.634 0.000 0.782 179 G HN 0.260 nan 8.290 nan 0.000 0.538 180 N N -0.958 117.701 118.700 -0.069 0.000 2.443 180 N HA 0.676 5.416 4.740 0.000 0.000 0.293 180 N C -1.252 174.272 175.510 0.024 0.000 1.159 180 N CA -0.640 52.420 53.050 0.017 0.000 0.904 180 N CB 2.503 41.003 38.487 0.021 0.000 1.214 180 N HN 0.078 nan 8.380 nan 0.000 0.513 181 I N 0.285 120.892 120.570 0.062 0.000 2.686 181 I HA 0.547 4.717 4.170 0.000 0.000 0.295 181 I C -1.365 174.812 176.117 0.099 0.000 1.114 181 I CA -0.510 60.818 61.300 0.047 0.000 1.038 181 I CB 1.001 39.014 38.000 0.022 0.000 1.238 181 I HN 0.565 nan 8.210 nan 0.000 0.420 182 c N 6.497 125.135 118.600 0.065 0.000 2.614 182 c HA 0.723 5.293 4.570 0.000 0.000 0.320 182 c C -0.318 173.816 174.090 0.073 0.000 1.200 182 c CA -0.545 55.854 56.329 0.117 0.000 1.700 182 c CB 1.288 43.847 42.510 0.082 0.000 2.275 182 c HN 0.616 nan 8.230 nan 0.000 0.492 183 I N -0.643 120.009 120.570 0.137 0.000 2.797 183 I HA 0.638 4.808 4.170 0.000 0.000 0.307 183 I C -0.533 175.622 176.117 0.064 0.000 1.033 183 I CA -0.209 61.126 61.300 0.059 0.000 1.071 183 I CB 0.801 38.835 38.000 0.057 0.000 1.255 183 I HN 0.440 nan 8.210 nan 0.000 0.445 184 D N 2.238 122.651 120.400 0.022 0.000 2.249 184 D HA 0.255 4.895 4.640 0.000 0.000 0.246 184 D C 0.487 176.800 176.300 0.021 0.000 1.114 184 D CA -0.096 53.912 54.000 0.013 0.000 0.854 184 D CB 1.384 42.176 40.800 -0.013 0.000 1.132 184 D HN 0.709 nan 8.370 nan 0.000 0.461 185 S N 1.646 117.363 115.700 0.029 0.000 2.582 185 S HA 0.068 4.538 4.470 0.000 0.000 0.234 185 S C 0.529 175.132 174.600 0.005 0.000 0.961 185 S CA -0.550 57.669 58.200 0.032 0.000 0.953 185 S CB -0.322 62.915 63.200 0.060 0.000 0.800 185 S HN 0.360 nan 8.310 nan 0.000 0.471 186 T N 2.626 117.169 114.554 -0.018 0.000 2.891 186 T HA 0.406 4.756 4.350 0.000 0.000 0.296 186 T C 1.499 176.189 174.700 -0.017 0.000 1.025 186 T CA 1.370 63.450 62.100 -0.033 0.000 1.149 186 T CB 0.030 68.874 68.868 -0.040 0.000 1.007 186 T HN 0.965 nan 8.240 nan 0.000 0.528 187 G N 3.363 112.152 108.800 -0.017 0.000 3.079 187 G HA2 -0.230 3.730 3.960 0.000 0.000 0.214 187 G HA3 -0.230 3.730 3.960 0.000 0.000 0.214 187 G C -0.090 174.812 174.900 0.003 0.000 1.335 187 G CA 0.271 45.367 45.100 -0.007 0.000 0.822 187 G HN 0.822 nan 8.290 nan 0.000 0.545 188 K N -0.886 119.529 120.400 0.025 0.000 2.925 188 K HA 0.505 4.825 4.320 0.000 0.000 0.349 188 K C -0.231 176.392 176.600 0.038 0.000 1.309 188 K CA 0.110 56.413 56.287 0.027 0.000 1.066 188 K CB 0.459 32.971 32.500 0.021 0.000 1.327 188 K HN 1.835 nan 8.250 nan 0.000 0.436 189 G N 0.682 109.506 108.800 0.041 0.000 2.336 189 G HA2 0.393 4.353 3.960 0.000 0.000 0.286 189 G HA3 0.393 4.353 3.960 0.000 0.000 0.286 189 G C -0.925 174.001 174.900 0.043 0.000 1.269 189 G CA -0.121 45.014 45.100 0.059 0.000 0.873 189 G HN 0.609 nan 8.290 nan 0.000 0.494 190 T N -2.736 111.837 114.554 0.032 0.000 2.881 190 T HA 0.687 5.037 4.350 0.000 0.000 0.278 190 T C -0.030 174.662 174.700 -0.014 0.000 0.982 190 T CA -0.005 62.092 62.100 -0.006 0.000 0.989 190 T CB 1.482 70.306 68.868 -0.074 0.000 1.058 190 T HN 1.772 nan 8.240 nan 0.000 0.529 191 c N 0.573 119.168 118.600 -0.009 0.000 3.314 191 c HA 0.525 5.095 4.570 0.000 0.000 0.344 191 c C -1.024 173.076 174.090 0.017 0.000 1.461 191 c CA -0.895 55.436 56.329 0.003 0.000 1.249 191 c CB 0.554 43.075 42.510 0.019 0.000 1.632 191 c HN 1.084 nan 8.230 nan 0.000 0.452 192 N N 0.952 119.668 118.700 0.026 0.000 2.365 192 N HA 0.405 5.145 4.740 0.000 0.000 0.265 192 N C 0.894 176.460 175.510 0.093 0.000 1.288 192 N CA 2.185 55.264 53.050 0.049 0.000 0.869 192 N CB 0.371 38.885 38.487 0.046 0.000 1.071 192 N HN 1.311 nan 8.380 nan 0.000 0.480 193 G N 1.806 110.684 108.800 0.131 0.000 2.278 193 G HA2 -0.225 3.735 3.960 0.000 0.000 0.210 193 G HA3 -0.225 3.735 3.960 0.000 0.000 0.210 193 G C 0.598 175.614 174.900 0.193 0.000 1.000 193 G CA -0.081 45.174 45.100 0.258 0.000 0.635 193 G HN 0.551 nan 8.290 nan 0.000 0.495 194 D N 1.161 121.613 120.400 0.088 0.000 2.347 194 D HA 0.192 4.832 4.640 0.000 0.000 0.213 194 D C 1.412 177.696 176.300 -0.026 0.000 0.985 194 D CA 0.712 54.732 54.000 0.033 0.000 0.879 194 D CB 0.117 40.919 40.800 0.003 0.000 0.919 194 D HN 0.334 nan 8.370 nan 0.000 0.526 195 S N -0.617 115.066 115.700 -0.028 0.000 2.571 195 S HA 0.197 4.667 4.470 0.000 0.000 0.298 195 S C 1.601 176.117 174.600 -0.140 0.000 1.280 195 S CA 0.998 59.169 58.200 -0.048 0.000 1.052 195 S CB 0.676 63.911 63.200 0.059 0.000 0.799 195 S HN 0.504 nan 8.310 nan 0.000 0.501 196 G N 2.322 111.032 108.800 -0.150 0.000 2.328 196 G HA2 -0.245 3.715 3.960 0.000 0.000 0.256 196 G HA3 -0.245 3.715 3.960 0.000 0.000 0.256 196 G C 0.557 175.414 174.900 -0.072 0.000 1.014 196 G CA 0.389 45.393 45.100 -0.160 0.000 0.620 196 G HN 1.149 nan 8.290 nan 0.000 0.530 197 G N 0.961 109.737 108.800 -0.040 0.000 2.570 197 G HA2 0.589 4.549 3.960 0.000 0.000 0.276 197 G HA3 0.589 4.549 3.960 0.000 0.000 0.276 197 G C -1.973 172.964 174.900 0.062 0.000 1.346 197 G CA 0.016 45.117 45.100 0.002 0.000 1.034 197 G HN 0.492 nan 8.290 nan 0.000 0.512 198 P HA 0.384 nan 4.420 nan 0.000 0.287 198 P C -1.298 176.022 177.300 0.035 0.000 1.290 198 P CA -0.747 62.399 63.100 0.078 0.000 0.889 198 P CB 2.280 34.063 31.700 0.137 0.000 1.190 199 L N 2.244 123.466 121.223 -0.002 0.000 2.356 199 L HA 0.380 4.720 4.340 0.000 0.000 0.264 199 L C -0.327 176.559 176.870 0.026 0.000 1.029 199 L CA -0.470 54.289 54.840 -0.135 0.000 0.897 199 L CB -0.599 41.218 42.059 -0.402 0.000 1.256 199 L HN 0.189 nan 8.230 nan 0.000 0.444 200 N N 3.845 122.545 118.700 -0.000 0.000 2.520 200 N HA 0.225 4.965 4.740 0.000 0.000 0.273 200 N C -1.400 174.284 175.510 0.290 0.000 1.155 200 N CA 0.104 53.235 53.050 0.136 0.000 0.967 200 N CB 1.193 39.685 38.487 0.009 0.000 1.092 200 N HN 0.530 nan 8.380 nan 0.000 0.457 201 Y N 1.233 121.681 120.300 0.246 0.000 2.424 201 Y HA 0.103 4.653 4.550 0.000 0.000 0.323 201 Y C -0.020 176.040 175.900 0.267 0.000 1.174 201 Y CA -0.711 57.513 58.100 0.206 0.000 1.060 201 Y CB 0.745 39.233 38.460 0.047 0.000 1.314 201 Y HN 0.680 nan 8.280 nan 0.000 0.439 202 N N 3.761 122.229 118.700 -0.386 0.000 2.708 202 N HA -0.196 4.544 4.740 0.000 0.000 0.249 202 N C 0.837 176.333 175.510 -0.024 0.000 1.097 202 N CA 2.541 55.426 53.050 -0.276 0.000 0.710 202 N CB -1.025 37.257 38.487 -0.342 0.000 1.032 202 N HN 1.710 nan 8.380 nan 0.000 0.551 203 G N -3.462 105.367 108.800 0.049 0.000 2.176 203 G HA2 -0.289 3.671 3.960 0.000 0.000 0.253 203 G HA3 -0.289 3.671 3.960 0.000 0.000 0.253 203 G C -0.079 174.825 174.900 0.007 0.000 0.979 203 G CA 0.571 45.697 45.100 0.044 0.000 0.641 203 G HN 0.397 nan 8.290 nan 0.000 0.530 210 Y N 2.414 122.707 120.300 -0.011 0.000 2.442 210 Y HA 0.570 5.120 4.550 -0.000 0.000 0.250 210 Y C 1.501 177.386 175.900 -0.024 0.000 1.113 210 Y CA 0.395 58.484 58.100 -0.019 0.000 1.273 210 Y CB 1.347 39.771 38.460 -0.060 0.000 1.138 210 Y HN 0.870 nan 8.280 nan 0.000 0.522 211 G N -0.370 108.482 108.800 0.086 0.000 2.660 211 G HA2 0.588 4.548 3.960 0.000 0.000 0.290 211 G HA3 0.588 4.548 3.960 0.000 0.000 0.290 211 G C -1.849 173.152 174.900 0.168 0.000 1.432 211 G CA -0.748 44.419 45.100 0.112 0.000 0.807 211 G HN -0.075 nan 8.290 nan 0.000 0.485 212 I N 0.967 121.669 120.570 0.221 0.000 2.436 212 I HA 0.279 4.449 4.170 0.000 0.000 0.289 212 I C 0.199 176.425 176.117 0.181 0.000 1.010 212 I CA -0.647 60.745 61.300 0.152 0.000 1.098 212 I CB 2.279 40.286 38.000 0.012 0.000 1.266 212 I HN 0.312 nan 8.210 nan 0.000 0.434 213 T N 4.105 118.718 114.554 0.098 0.000 2.829 213 T HA 0.016 4.366 4.350 0.000 0.000 0.293 213 T C 0.749 175.338 174.700 -0.186 0.000 0.970 213 T CA 0.296 62.230 62.100 -0.276 0.000 1.168 213 T CB 1.005 69.744 68.868 -0.215 0.000 0.911 213 T HN 0.760 nan 8.240 nan 0.000 0.535 214 S N 2.657 118.178 115.700 -0.298 0.000 3.036 214 S HA 0.517 4.987 4.470 0.000 0.000 0.194 214 S C -0.101 174.441 174.600 -0.097 0.000 0.797 214 S CA -0.410 57.752 58.200 -0.063 0.000 0.822 214 S CB 0.154 63.308 63.200 -0.077 0.000 0.810 214 S HN 0.644 nan 8.310 nan 0.000 0.629 215 F N -1.082 118.684 119.950 -0.307 0.000 2.650 215 F HA 0.922 5.449 4.527 0.000 0.000 0.320 215 F C 0.409 175.999 175.800 -0.351 0.000 1.091 215 F CA -0.298 57.495 58.000 -0.346 0.000 0.962 215 F CB 1.157 39.934 39.000 -0.373 0.000 1.363 215 F HN 0.368 nan 8.300 nan 0.000 0.482 216 G N -0.069 108.683 108.800 -0.079 0.000 2.861 216 G HA2 0.454 4.414 3.960 0.000 0.000 0.160 216 G HA3 0.454 4.414 3.960 0.000 0.000 0.160 216 G C 0.168 175.020 174.900 -0.080 0.000 1.570 216 G CA 0.175 45.210 45.100 -0.108 0.000 0.925 216 G HN 1.144 nan 8.290 nan 0.000 0.754 217 A N -0.278 122.473 122.820 -0.116 0.000 2.287 217 A HA 0.725 5.045 4.320 0.000 0.000 0.214 217 A C 2.191 179.725 177.584 -0.083 0.000 1.228 217 A CA 1.543 53.520 52.037 -0.101 0.000 0.939 217 A CB -0.057 18.876 19.000 -0.111 0.000 0.992 217 A HN 1.177 nan 8.150 nan 0.000 0.502 218 A N -0.188 122.563 122.820 -0.115 0.000 1.930 218 A HA 0.444 4.764 4.320 0.000 0.000 0.217 218 A C 1.335 178.920 177.584 0.002 0.000 1.175 218 A CA 1.616 53.611 52.037 -0.069 0.000 0.627 218 A CB -0.471 18.457 19.000 -0.120 0.000 0.815 218 A HN 1.810 nan 8.150 nan 0.000 0.443 219 G N -4.062 104.753 108.800 0.025 0.000 2.368 219 G HA2 0.242 4.202 3.960 0.000 0.000 0.303 219 G HA3 0.242 4.202 3.960 0.000 0.000 0.303 219 G C 0.094 175.039 174.900 0.075 0.000 1.590 219 G CA -0.251 44.878 45.100 0.048 0.000 0.938 219 G HN 0.274 nan 8.290 nan 0.000 0.675 220 c N -0.343 118.290 118.600 0.054 0.000 2.450 220 c HA 0.104 4.674 4.570 0.000 0.000 0.279 220 c C 2.002 176.133 174.090 0.068 0.000 1.335 220 c CA 1.076 57.438 56.329 0.055 0.000 1.749 220 c CB -0.643 41.887 42.510 0.034 0.000 1.963 220 c HN 0.778 nan 8.230 nan 0.000 0.501 221 E N 0.503 120.742 120.200 0.064 0.000 2.419 221 E HA 0.212 4.562 4.350 0.000 0.000 0.190 221 E C 1.547 178.187 176.600 0.066 0.000 1.040 221 E CA -0.007 56.426 56.400 0.056 0.000 0.900 221 E CB 0.127 29.850 29.700 0.040 0.000 1.054 221 E HN 0.612 nan 8.360 nan 0.000 0.462 222 A N 0.316 123.208 122.820 0.119 0.000 2.251 222 A HA 0.272 4.592 4.320 0.000 0.000 0.209 222 A C 1.722 179.336 177.584 0.051 0.000 1.187 222 A CA 0.621 52.753 52.037 0.157 0.000 0.823 222 A CB -0.229 18.979 19.000 0.346 0.000 0.846 222 A HN 0.333 nan 8.150 nan 0.000 0.486 223 G N -2.173 106.647 108.800 0.032 0.000 2.136 223 G HA2 -0.288 3.672 3.960 0.000 0.000 0.242 223 G HA3 -0.288 3.672 3.960 0.000 0.000 0.242 223 G C -0.102 174.701 174.900 -0.162 0.000 0.989 223 G CA 0.361 45.413 45.100 -0.080 0.000 0.682 223 G HN 0.433 nan 8.290 nan 0.000 0.522 224 Y N 1.226 121.547 120.300 0.035 0.000 2.320 224 Y HA 0.499 5.049 4.550 0.000 0.000 0.324 224 Y C -1.245 174.705 175.900 0.084 0.000 1.190 224 Y CA -1.976 56.150 58.100 0.042 0.000 1.215 224 Y CB 1.108 39.632 38.460 0.107 0.000 1.221 224 Y HN 0.009 nan 8.280 nan 0.000 0.486 225 P HA 0.003 nan 4.420 nan 0.000 0.272 225 P C -1.018 176.424 177.300 0.237 0.000 1.230 225 P CA -0.080 63.133 63.100 0.189 0.000 0.788 225 P CB 0.955 32.736 31.700 0.134 0.000 0.949 226 D N -0.192 120.284 120.400 0.126 0.000 2.192 226 D HA 0.471 5.111 4.640 0.000 0.000 0.246 226 D C -0.243 175.971 176.300 -0.143 0.000 1.042 226 D CA -0.150 53.820 54.000 -0.049 0.000 0.847 226 D CB 1.959 42.716 40.800 -0.072 0.000 1.186 226 D HN 0.324 nan 8.370 nan 0.000 0.461 227 A N 2.175 124.661 122.820 -0.557 0.000 2.312 227 A HA 0.735 5.055 4.320 0.000 0.000 0.328 227 A C -1.061 176.112 177.584 -0.684 0.000 1.158 227 A CA -0.456 51.211 52.037 -0.616 0.000 0.821 227 A CB 0.582 18.763 19.000 -1.365 0.000 1.170 227 A HN 0.421 nan 8.150 nan 0.000 0.490 228 F N -0.391 119.387 119.950 -0.287 0.000 2.588 228 F HA 0.453 4.980 4.527 0.000 0.000 0.314 228 F C 0.742 176.480 175.800 -0.103 0.000 1.069 228 F CA -0.393 57.511 58.000 -0.161 0.000 0.931 228 F CB 2.125 41.073 39.000 -0.087 0.000 1.260 228 F HN 0.454 nan 8.300 nan 0.000 0.465 229 T N 2.067 116.678 114.554 0.094 0.000 2.888 229 T HA 0.232 4.582 4.350 0.000 0.000 0.301 229 T C 0.042 174.843 174.700 0.169 0.000 1.001 229 T CA -0.385 61.756 62.100 0.067 0.000 1.147 229 T CB -0.008 68.785 68.868 -0.125 0.000 0.931 229 T HN 0.576 nan 8.240 nan 0.000 0.541 230 R N 3.143 123.793 120.500 0.251 0.000 2.202 230 R HA 0.418 4.758 4.340 0.000 0.000 0.334 230 R C 0.539 177.046 176.300 0.345 0.000 1.036 230 R CA -0.671 55.572 56.100 0.238 0.000 0.878 230 R CB 0.391 30.793 30.300 0.170 0.000 1.067 230 R HN 0.347 nan 8.270 nan 0.000 0.457 231 V N 2.900 122.961 119.914 0.245 0.000 2.407 231 V HA -0.285 3.835 4.120 0.000 0.000 0.248 231 V C 2.390 178.633 176.094 0.248 0.000 1.055 231 V CA 2.544 64.987 62.300 0.238 0.000 1.049 231 V CB -0.671 31.209 31.823 0.094 0.000 0.662 231 V HN 1.064 nan 8.190 nan 0.000 0.455 232 T N -2.135 112.529 114.554 0.184 0.000 2.759 232 T HA -0.336 4.014 4.350 0.000 0.000 0.269 232 T C 1.843 176.620 174.700 0.129 0.000 1.042 232 T CA 1.976 64.156 62.100 0.134 0.000 1.140 232 T CB -0.697 68.247 68.868 0.126 0.000 0.864 232 T HN 0.494 nan 8.240 nan 0.000 0.455 233 Y N 1.049 121.357 120.300 0.014 0.000 2.421 233 Y HA 0.147 4.697 4.550 0.000 0.000 0.292 233 Y C 1.076 176.723 175.900 -0.422 0.000 1.136 233 Y CA 0.530 58.500 58.100 -0.216 0.000 1.255 233 Y CB -0.190 38.066 38.460 -0.339 0.000 0.991 233 Y HN 0.285 nan 8.280 nan 0.000 0.552 234 F N -2.413 117.628 119.950 0.152 0.000 2.661 234 F HA 0.109 4.636 4.527 -0.000 0.000 0.306 234 F C 1.360 177.271 175.800 0.184 0.000 1.094 234 F CA -0.335 57.757 58.000 0.152 0.000 1.254 234 F CB -0.025 39.060 39.000 0.143 0.000 1.040 234 F HN -0.088 nan 8.300 nan 0.000 0.562 235 L N 0.695 122.042 121.223 0.207 0.000 2.010 235 L HA -0.301 4.039 4.340 0.000 0.000 0.219 235 L C 1.991 178.930 176.870 0.115 0.000 1.077 235 L CA 1.863 56.785 54.840 0.136 0.000 0.773 235 L CB -0.786 41.308 42.059 0.057 0.000 0.892 235 L HN 0.203 nan 8.230 nan 0.000 0.436 236 D N -2.605 117.850 120.400 0.091 0.000 2.224 236 D HA -0.225 4.415 4.640 0.000 0.000 0.205 236 D C 1.950 178.313 176.300 0.105 0.000 0.965 236 D CA 1.041 55.077 54.000 0.059 0.000 0.852 236 D CB -0.116 40.700 40.800 0.027 0.000 0.947 236 D HN 0.504 nan 8.370 nan 0.000 0.494 237 W N 2.269 123.607 121.300 0.064 0.000 2.354 237 W HA -0.134 4.526 4.660 0.000 0.000 0.315 237 W C 2.129 178.674 176.519 0.042 0.000 1.206 237 W CA 1.094 58.501 57.345 0.103 0.000 1.290 237 W CB -0.410 29.227 29.460 0.294 0.000 1.152 237 W HN -0.196 nan 8.180 nan 0.000 0.489 238 I N 0.432 121.135 120.570 0.221 0.000 2.194 238 I HA -0.396 3.774 4.170 0.000 0.000 0.246 238 I C 2.695 178.654 176.117 -0.264 0.000 1.093 238 I CA 1.786 63.053 61.300 -0.054 0.000 1.355 238 I CB -0.852 37.227 38.000 0.132 0.000 1.046 238 I HN 0.201 nan 8.210 nan 0.000 0.413 239 Q N 0.302 120.007 119.800 -0.158 0.000 2.119 239 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 239 Q C 2.163 178.017 176.000 -0.244 0.000 0.972 239 Q CA 2.001 57.697 55.803 -0.179 0.000 0.847 239 Q CB 0.034 28.714 28.738 -0.096 0.000 0.903 239 Q HN 0.495 nan 8.270 nan 0.000 0.433 240 T N 0.885 115.274 114.554 -0.275 0.000 2.867 240 T HA -0.099 4.251 4.350 0.000 0.000 0.268 240 T C 1.642 176.102 174.700 -0.400 0.000 1.057 240 T CA 0.873 62.801 62.100 -0.287 0.000 1.136 240 T CB 0.036 68.747 68.868 -0.262 0.000 0.874 240 T HN 0.265 nan 8.240 nan 0.000 0.466 241 Q N 0.330 119.757 119.800 -0.621 0.000 2.163 241 Q HA 0.085 4.425 4.340 0.000 0.000 0.198 241 Q C 1.990 177.522 176.000 -0.779 0.000 0.954 241 Q CA 1.150 56.538 55.803 -0.692 0.000 0.851 241 Q CB -0.207 27.935 28.738 -0.993 0.000 0.928 241 Q HN 0.433 nan 8.270 nan 0.000 0.459 242 T N -1.749 112.308 114.554 -0.828 0.000 2.964 242 T HA 0.256 4.606 4.350 0.000 0.000 0.249 242 T C 1.080 175.436 174.700 -0.574 0.000 1.000 242 T CA 0.710 62.128 62.100 -1.137 0.000 0.992 242 T CB 0.770 68.958 68.868 -1.133 0.000 1.087 242 T HN 0.447 nan 8.240 nan 0.000 0.489 243 G N 1.628 110.221 108.800 -0.345 0.000 2.234 243 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 243 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 243 G C 0.124 174.940 174.900 -0.140 0.000 0.987 243 G CA -0.205 44.786 45.100 -0.181 0.000 0.625 243 G HN 0.448 nan 8.290 nan 0.000 0.532 244 I N 2.726 123.188 120.570 -0.179 0.000 2.529 244 I HA 0.412 4.582 4.170 0.000 0.000 0.284 244 I C 1.315 177.385 176.117 -0.078 0.000 1.082 244 I CA 0.387 61.626 61.300 -0.102 0.000 1.406 244 I CB 0.490 38.431 38.000 -0.099 0.000 1.405 244 I HN 0.390 nan 8.210 nan 0.000 0.548 245 T N 4.362 118.888 114.554 -0.047 0.000 2.949 245 T HA 0.676 5.026 4.350 0.000 0.000 0.287 245 T C -2.305 172.379 174.700 -0.026 0.000 1.034 245 T CA -1.772 60.307 62.100 -0.034 0.000 1.018 245 T CB 1.396 70.248 68.868 -0.027 0.000 1.135 245 T HN 0.223 nan 8.240 nan 0.000 0.532 246 P HA 0.000 nan 4.420 nan 0.000 0.216 246 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 246 P CB 0.000 31.688 31.700 -0.020 0.000 0.726