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 1r1z_1_A DATA FIRST_RESID 28 DATA SEQUENCE HHHHSSGLVP RGSHMAGTQA XXXHRRFEYK YSFKGPHLVQ SDGTVPFWAH DATA SEQUENCE AGNAIPSADQ IRIAPSLKSQ RGSVWTKTKA AFENWEVEVT FRVTGRGRIG DATA SEQUENCE ADGLAIWYTE NQGLDGPVFG SADMWNGVGI FFDSFDNDGK KNNPAIVVVG DATA SEQUENCE NNGQINYDHQ NDGATQALAS cQRDFRNKPY PVRAKITYYQ KTLTVMINNG DATA SEQUENCE FTPDKNDYEF cAKVENMVIP TQGHFGISAA TGGLADDHDV LSFLTFQLTE 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 28 H HA 0.000 nan 4.556 nan 0.000 0.296 28 H C 0.000 175.448 175.328 0.200 0.000 0.993 28 H CA 0.000 56.097 56.048 0.081 0.000 1.023 28 H CB 0.000 29.808 29.762 0.076 0.000 1.292 29 H N 2.361 121.470 119.070 0.066 0.000 4.621 29 H HA -0.147 4.409 4.556 0.001 0.000 0.348 29 H C -1.751 173.594 175.328 0.027 0.000 0.780 29 H CA -0.151 55.916 56.048 0.032 0.000 0.925 29 H CB -1.054 28.732 29.762 0.039 0.000 1.278 29 H HN 0.735 nan 8.280 nan 0.000 0.344 30 H N 3.728 122.675 119.070 -0.204 0.000 2.790 30 H HA 0.046 4.603 4.556 0.001 0.000 0.358 30 H C 0.807 175.965 175.328 -0.284 0.000 1.103 30 H CA 0.450 56.395 56.048 -0.172 0.000 1.426 30 H CB 0.475 30.218 29.762 -0.032 0.000 1.424 30 H HN 0.494 nan 8.280 nan 0.000 0.599 31 H N 1.762 120.826 119.070 -0.010 0.000 2.886 31 H HA -0.027 4.529 4.556 0.001 0.000 0.329 31 H C 0.462 175.800 175.328 0.017 0.000 1.044 31 H CA 0.561 56.588 56.048 -0.035 0.000 1.456 31 H CB 0.988 30.756 29.762 0.010 0.000 1.464 31 H HN 0.530 nan 8.280 nan 0.000 0.573 32 S N 1.743 117.617 115.700 0.290 0.000 2.564 32 S HA -0.043 4.427 4.470 0.001 0.000 0.231 32 S C 1.069 175.797 174.600 0.213 0.000 1.067 32 S CA -0.071 58.246 58.200 0.196 0.000 0.908 32 S CB 0.391 63.677 63.200 0.143 0.000 0.809 32 S HN 0.553 nan 8.310 nan 0.000 0.491 33 S N 1.896 117.798 115.700 0.337 0.000 4.175 33 S HA 0.527 4.998 4.470 0.001 0.000 0.193 33 S C -0.046 174.663 174.600 0.182 0.000 1.373 33 S CA -0.194 58.148 58.200 0.238 0.000 0.908 33 S CB -0.816 62.539 63.200 0.259 0.000 1.547 33 S HN 0.493 nan 8.310 nan 0.000 0.440 34 G N 2.664 111.517 108.800 0.089 0.000 2.753 34 G HA2 0.500 4.461 3.960 0.001 0.000 0.297 34 G HA3 0.500 4.461 3.960 0.001 0.000 0.297 34 G C -0.699 174.197 174.900 -0.007 0.000 1.430 34 G CA -1.008 44.072 45.100 -0.034 0.000 1.040 34 G HN 0.610 nan 8.290 nan 0.000 0.530 35 L N 1.019 122.257 121.223 0.024 0.000 2.475 35 L HA 0.537 4.878 4.340 0.001 0.000 0.253 35 L C 1.693 178.563 176.870 -0.001 0.000 1.198 35 L CA -0.990 53.869 54.840 0.031 0.000 0.814 35 L CB 0.307 42.405 42.059 0.064 0.000 1.134 35 L HN 0.381 nan 8.230 nan 0.000 0.478 36 V N -3.165 116.756 119.914 0.011 0.000 2.427 36 V HA -0.044 4.076 4.120 0.001 0.000 0.248 36 V C -0.427 175.678 176.094 0.018 0.000 1.051 36 V CA 0.965 63.269 62.300 0.006 0.000 1.048 36 V CB -2.375 29.453 31.823 0.008 0.000 0.666 36 V HN 0.787 nan 8.190 nan 0.000 0.456 37 P HA -0.100 nan 4.420 nan 0.000 0.215 37 P C 1.876 179.239 177.300 0.105 0.000 1.153 37 P CA 1.421 64.554 63.100 0.055 0.000 0.853 37 P CB -0.158 31.569 31.700 0.046 0.000 0.788 38 R N -0.753 119.805 120.500 0.097 0.000 2.115 38 R HA -0.000 4.340 4.340 0.001 0.000 0.230 38 R C 2.445 178.739 176.300 -0.010 0.000 1.111 38 R CA 1.520 57.681 56.100 0.102 0.000 0.976 38 R CB -1.393 28.955 30.300 0.081 0.000 0.870 38 R HN 0.246 nan 8.270 nan 0.000 0.445 39 G N 0.187 108.955 108.800 -0.053 0.000 2.446 39 G HA2 -0.316 3.645 3.960 0.001 0.000 0.217 39 G HA3 -0.316 3.645 3.960 0.001 0.000 0.217 39 G C 1.512 176.414 174.900 0.004 0.000 1.168 39 G CA 1.060 46.128 45.100 -0.055 0.000 0.771 39 G HN 0.309 nan 8.290 nan 0.000 0.551 40 S N -0.312 115.411 115.700 0.038 0.000 2.353 40 S HA -0.232 4.238 4.470 0.001 0.000 0.222 40 S C 2.230 176.900 174.600 0.118 0.000 1.035 40 S CA 1.732 59.968 58.200 0.059 0.000 1.025 40 S CB -0.547 62.685 63.200 0.053 0.000 0.902 40 S HN 0.593 nan 8.310 nan 0.000 0.440 41 H N 1.149 120.236 119.070 0.029 0.000 2.357 41 H HA -0.014 4.542 4.556 0.001 0.000 0.296 41 H C 1.198 176.553 175.328 0.044 0.000 1.108 41 H CA 1.870 57.952 56.048 0.057 0.000 1.273 41 H CB -0.272 29.546 29.762 0.093 0.000 1.367 41 H HN 0.351 nan 8.280 nan 0.000 0.498 42 M N -0.233 119.399 119.600 0.053 0.000 2.655 42 M HA 0.287 4.768 4.480 0.001 0.000 0.311 42 M C 1.870 178.114 176.300 -0.094 0.000 1.229 42 M CA 0.364 55.617 55.300 -0.079 0.000 0.972 42 M CB -0.043 32.507 32.600 -0.083 0.000 1.366 42 M HN 0.294 nan 8.290 nan 0.000 0.500 43 A N 0.971 123.782 122.820 -0.015 0.000 1.883 43 A HA -0.051 4.269 4.320 0.001 0.000 0.217 43 A C 2.217 179.781 177.584 -0.033 0.000 1.186 43 A CA 2.243 54.271 52.037 -0.014 0.000 0.624 43 A CB -1.182 17.825 19.000 0.011 0.000 0.822 43 A HN 0.557 nan 8.150 nan 0.000 0.444 44 G N -1.573 107.206 108.800 -0.035 0.000 2.498 44 G HA2 -0.047 3.913 3.960 0.001 0.000 0.219 44 G HA3 -0.047 3.913 3.960 0.001 0.000 0.219 44 G C 1.369 176.232 174.900 -0.063 0.000 1.119 44 G CA 1.633 46.712 45.100 -0.035 0.000 0.766 44 G HN 0.505 nan 8.290 nan 0.000 0.552 45 T N 0.156 114.610 114.554 -0.168 0.000 3.031 45 T HA 0.022 4.372 4.350 0.001 0.000 0.254 45 T C 2.327 176.910 174.700 -0.195 0.000 1.060 45 T CA 0.570 62.487 62.100 -0.305 0.000 1.135 45 T CB 0.049 68.375 68.868 -0.902 0.000 0.896 45 T HN 0.207 nan 8.240 nan 0.000 0.472 46 Q N 1.176 120.905 119.800 -0.117 0.000 2.137 46 Q HA 0.255 4.596 4.340 0.001 0.000 0.198 46 Q C 1.546 177.633 176.000 0.145 0.000 0.960 46 Q CA 0.544 56.410 55.803 0.106 0.000 0.847 46 Q CB -0.275 28.549 28.738 0.143 0.000 0.915 46 Q HN 0.544 nan 8.270 nan 0.000 0.448 52 R N 1.975 122.568 120.500 0.156 0.000 2.255 52 R HA 0.402 4.743 4.340 0.001 0.000 0.326 52 R C -0.106 176.311 176.300 0.194 0.000 0.986 52 R CA -0.490 55.691 56.100 0.135 0.000 0.847 52 R CB 2.212 32.516 30.300 0.007 0.000 1.111 52 R HN 0.096 nan 8.270 nan 0.000 0.452 53 R N 4.158 124.789 120.500 0.218 0.000 2.435 53 R HA 0.167 4.508 4.340 0.001 0.000 0.308 53 R C -1.047 175.365 176.300 0.185 0.000 0.975 53 R CA -0.663 55.523 56.100 0.144 0.000 0.867 53 R CB 0.803 31.106 30.300 0.006 0.000 1.171 53 R HN 0.400 nan 8.270 nan 0.000 0.470 54 F N 3.889 123.862 119.950 0.039 0.000 2.578 54 F HA 0.079 4.607 4.527 0.001 0.000 0.381 54 F C 0.072 175.800 175.800 -0.120 0.000 1.069 54 F CA 0.110 57.970 58.000 -0.233 0.000 1.231 54 F CB 0.744 39.649 39.000 -0.159 0.000 1.086 54 F HN 0.419 nan 8.300 nan 0.000 0.564 55 E N 7.669 127.399 120.200 -0.782 0.000 2.136 55 E HA -0.052 4.299 4.350 0.001 0.000 0.246 55 E C 0.727 176.854 176.600 -0.789 0.000 1.017 55 E CA -0.186 55.936 56.400 -0.463 0.000 0.883 55 E CB -0.002 29.650 29.700 -0.080 0.000 1.199 55 E HN 0.937 nan 8.360 nan 0.000 0.447 56 Y N 3.264 122.862 120.300 -1.170 0.000 2.132 56 Y HA -0.326 4.224 4.550 0.001 0.000 0.280 56 Y C 1.602 177.188 175.900 -0.523 0.000 1.193 56 Y CA 1.552 59.115 58.100 -0.895 0.000 1.157 56 Y CB 0.406 38.457 38.460 -0.681 0.000 0.966 56 Y HN 0.093 nan 8.280 nan 0.000 0.511 57 K N -0.277 119.671 120.400 -0.753 0.000 2.504 57 K HA -0.096 4.225 4.320 0.001 0.000 0.195 57 K C -0.242 175.836 176.600 -0.870 0.000 1.036 57 K CA 0.910 56.508 56.287 -1.149 0.000 0.984 57 K CB -0.219 31.692 32.500 -0.983 0.000 0.788 57 K HN 0.521 nan 8.250 nan 0.000 0.488 58 Y N -0.326 119.886 120.300 -0.145 0.000 2.713 58 Y HA 0.259 4.810 4.550 0.001 0.000 0.269 58 Y C 0.145 176.248 175.900 0.337 0.000 1.106 58 Y CA -0.441 57.670 58.100 0.019 0.000 1.174 58 Y CB 0.911 39.408 38.460 0.062 0.000 1.186 58 Y HN -0.241 nan 8.280 nan 0.000 0.555 59 S N 0.629 116.639 115.700 0.516 0.000 2.595 59 S HA 0.792 5.263 4.470 0.001 0.000 0.281 59 S C -1.198 173.654 174.600 0.420 0.000 1.117 59 S CA -0.685 57.770 58.200 0.425 0.000 0.873 59 S CB 1.989 65.340 63.200 0.252 0.000 1.108 59 S HN 0.231 nan 8.310 nan 0.000 0.477 60 F N -0.026 119.999 119.950 0.124 0.000 2.668 60 F HA 0.884 5.412 4.527 0.001 0.000 0.309 60 F C -1.061 174.763 175.800 0.040 0.000 1.117 60 F CA -1.025 56.966 58.000 -0.015 0.000 0.951 60 F CB 1.202 40.010 39.000 -0.320 0.000 1.323 60 F HN 0.668 nan 8.300 nan 0.000 0.451 61 K N 0.834 121.451 120.400 0.360 0.000 2.642 61 K HA 0.700 5.021 4.320 0.001 0.000 0.290 61 K C -1.146 175.639 176.600 0.308 0.000 1.006 61 K CA -0.836 55.627 56.287 0.293 0.000 0.869 61 K CB 1.496 34.109 32.500 0.187 0.000 1.499 61 K HN 1.200 nan 8.250 nan 0.000 0.403 62 G N 0.830 109.756 108.800 0.211 0.000 2.547 62 G HA2 0.575 4.535 3.960 0.001 0.000 0.291 62 G HA3 0.575 4.535 3.960 0.001 0.000 0.291 62 G C -2.335 172.642 174.900 0.130 0.000 1.211 62 G CA -1.325 43.854 45.100 0.132 0.000 0.950 62 G HN 0.539 nan 8.290 nan 0.000 0.504 63 P HA 0.170 nan 4.420 nan 0.000 0.276 63 P C -0.591 176.627 177.300 -0.138 0.000 1.261 63 P CA -0.181 62.820 63.100 -0.164 0.000 0.800 63 P CB 0.439 31.964 31.700 -0.293 0.000 1.066 64 H N -1.145 117.901 119.070 -0.040 0.000 2.756 64 H HA -0.131 4.426 4.556 0.001 0.000 0.315 64 H C 1.091 176.443 175.328 0.040 0.000 1.210 64 H CA 0.381 56.416 56.048 -0.022 0.000 1.150 64 H CB -1.904 27.828 29.762 -0.051 0.000 1.463 64 H HN 0.405 nan 8.280 nan 0.000 0.427 65 L N -0.685 120.597 121.223 0.099 0.000 2.127 65 L HA -0.033 4.307 4.340 0.001 0.000 0.211 65 L C 1.009 177.898 176.870 0.031 0.000 1.089 65 L CA 1.279 56.177 54.840 0.097 0.000 0.757 65 L CB 0.288 42.363 42.059 0.026 0.000 0.899 65 L HN 0.204 nan 8.230 nan 0.000 0.434 66 V N -0.416 119.501 119.914 0.006 0.000 2.769 66 V HA 0.262 4.382 4.120 0.001 0.000 0.312 66 V C -0.203 175.894 176.094 0.004 0.000 1.058 66 V CA -0.766 61.513 62.300 -0.035 0.000 0.952 66 V CB 1.980 33.759 31.823 -0.074 0.000 1.019 66 V HN 0.217 nan 8.190 nan 0.000 0.445 67 Q N 0.938 120.727 119.800 -0.018 0.000 2.212 67 Q HA 0.245 4.585 4.340 0.001 0.000 0.238 67 Q C 1.258 177.256 176.000 -0.004 0.000 0.955 67 Q CA 0.270 56.067 55.803 -0.009 0.000 0.906 67 Q CB 1.322 30.042 28.738 -0.030 0.000 1.215 67 Q HN 0.961 nan 8.270 nan 0.000 0.478 68 S N 0.067 115.766 115.700 -0.002 0.000 2.493 68 S HA -0.164 4.307 4.470 0.001 0.000 0.243 68 S C 0.845 175.445 174.600 -0.000 0.000 0.991 68 S CA 1.689 59.889 58.200 0.001 0.000 0.957 68 S CB -0.128 63.071 63.200 -0.002 0.000 0.756 68 S HN 0.768 nan 8.310 nan 0.000 0.521 69 D N -0.410 119.989 120.400 -0.002 0.000 2.363 69 D HA 0.266 4.906 4.640 0.001 0.000 0.214 69 D C 1.336 177.641 176.300 0.009 0.000 1.093 69 D CA 0.497 54.498 54.000 0.003 0.000 0.837 69 D CB -0.296 40.505 40.800 0.002 0.000 0.948 69 D HN 0.561 nan 8.370 nan 0.000 0.507 70 G N 0.347 109.148 108.800 0.000 0.000 2.176 70 G HA2 -0.245 3.716 3.960 0.001 0.000 0.232 70 G HA3 -0.245 3.716 3.960 0.001 0.000 0.232 70 G C 0.456 175.357 174.900 0.002 0.000 0.986 70 G CA 0.422 45.519 45.100 -0.004 0.000 0.643 70 G HN 0.789 nan 8.290 nan 0.000 0.522 71 T N -1.617 112.946 114.554 0.015 0.000 2.934 71 T HA 0.694 5.044 4.350 0.001 0.000 0.283 71 T C 0.093 174.772 174.700 -0.034 0.000 1.005 71 T CA -0.313 61.811 62.100 0.039 0.000 1.041 71 T CB 2.552 71.450 68.868 0.051 0.000 1.042 71 T HN 0.789 nan 8.240 nan 0.000 0.505 72 V N 3.689 123.585 119.914 -0.031 0.000 2.385 72 V HA 0.335 4.455 4.120 0.001 0.000 0.269 72 V C -2.195 173.858 176.094 -0.068 0.000 1.043 72 V CA -1.969 60.270 62.300 -0.100 0.000 0.906 72 V CB 0.571 32.263 31.823 -0.219 0.000 0.995 72 V HN 0.815 nan 8.190 nan 0.000 0.467 73 P HA 0.182 nan 4.420 nan 0.000 0.264 73 P C -0.058 176.906 177.300 -0.559 0.000 1.193 73 P CA 0.272 63.002 63.100 -0.616 0.000 0.763 73 P CB -0.027 31.091 31.700 -0.971 0.000 0.810 74 F N -0.937 119.062 119.950 0.082 0.000 2.656 74 F HA -0.178 4.349 4.527 0.001 0.000 0.381 74 F C -0.268 175.527 175.800 -0.008 0.000 0.603 74 F CA 0.464 58.456 58.000 -0.013 0.000 1.335 74 F CB -2.842 36.067 39.000 -0.152 0.000 1.836 74 F HN 0.301 nan 8.300 nan 0.000 0.290 75 W N 0.309 121.644 121.300 0.060 0.000 2.936 75 W HA 0.811 5.472 4.660 0.001 0.000 0.338 75 W C -0.267 176.289 176.519 0.063 0.000 1.121 75 W CA -1.140 56.255 57.345 0.083 0.000 1.209 75 W CB 1.605 31.108 29.460 0.072 0.000 1.420 75 W HN 0.168 nan 8.180 nan 0.000 0.516 76 A N 1.869 124.874 122.820 0.308 0.000 2.324 76 A HA 0.827 5.148 4.320 0.001 0.000 0.330 76 A C -1.112 176.627 177.584 0.257 0.000 1.165 76 A CA -0.518 51.627 52.037 0.180 0.000 0.813 76 A CB 0.348 19.394 19.000 0.076 0.000 1.197 76 A HN 0.780 nan 8.150 nan 0.000 0.484 77 H N -0.737 118.400 119.070 0.111 0.000 2.731 77 H HA 0.902 5.459 4.556 0.001 0.000 0.368 77 H C -0.446 174.927 175.328 0.075 0.000 1.168 77 H CA -0.454 55.650 56.048 0.093 0.000 1.181 77 H CB 1.756 31.528 29.762 0.016 0.000 1.743 77 H HN 0.874 nan 8.280 nan 0.000 0.547 78 A N 0.929 123.837 122.820 0.148 0.000 2.593 78 A HA 0.787 5.107 4.320 0.001 0.000 0.290 78 A C 0.649 178.291 177.584 0.097 0.000 1.126 78 A CA -0.335 51.741 52.037 0.065 0.000 0.695 78 A CB 0.758 19.789 19.000 0.051 0.000 1.290 78 A HN 1.748 nan 8.150 nan 0.000 0.414 79 G N 0.663 109.495 108.800 0.054 0.000 2.550 79 G HA2 -0.307 3.653 3.960 0.001 0.000 0.277 79 G HA3 -0.307 3.653 3.960 0.001 0.000 0.277 79 G C 0.347 175.282 174.900 0.058 0.000 1.190 79 G CA 0.838 45.966 45.100 0.048 0.000 0.971 79 G HN 1.232 nan 8.290 nan 0.000 0.559 80 N N 1.823 120.553 118.700 0.051 0.000 2.398 80 N HA 0.476 5.216 4.740 0.001 0.000 0.188 80 N C 0.845 176.386 175.510 0.051 0.000 1.122 80 N CA 0.452 53.529 53.050 0.045 0.000 0.866 80 N CB 0.350 38.855 38.487 0.031 0.000 0.970 80 N HN 0.911 nan 8.380 nan 0.000 0.462 81 A N 1.135 123.999 122.820 0.073 0.000 2.520 81 A HA 0.272 4.593 4.320 0.001 0.000 0.245 81 A C -0.087 177.497 177.584 -0.000 0.000 1.072 81 A CA 0.255 52.320 52.037 0.047 0.000 0.761 81 A CB -0.027 19.020 19.000 0.077 0.000 1.004 81 A HN 0.226 nan 8.150 nan 0.000 0.499 82 I N 5.040 125.564 120.570 -0.077 0.000 2.468 82 I HA 0.292 4.462 4.170 0.001 0.000 0.284 82 I C -2.464 173.528 176.117 -0.208 0.000 1.038 82 I CA -1.988 59.227 61.300 -0.143 0.000 1.083 82 I CB 2.320 40.281 38.000 -0.065 0.000 1.223 82 I HN 0.446 nan 8.210 nan 0.000 0.443 83 P HA 0.329 nan 4.420 nan 0.000 0.282 83 P C -0.593 176.590 177.300 -0.194 0.000 1.249 83 P CA -0.149 62.768 63.100 -0.305 0.000 0.806 83 P CB 1.673 33.115 31.700 -0.430 0.000 0.984 84 S N 0.708 116.322 115.700 -0.144 0.000 2.998 84 S HA 0.673 5.144 4.470 0.001 0.000 0.323 84 S C 1.219 175.773 174.600 -0.078 0.000 1.141 84 S CA -0.111 58.032 58.200 -0.094 0.000 0.873 84 S CB 0.478 63.637 63.200 -0.069 0.000 1.315 84 S HN 0.296 nan 8.310 nan 0.000 0.637 85 A N 0.471 123.256 122.820 -0.058 0.000 1.969 85 A HA 0.017 4.337 4.320 0.001 0.000 0.218 85 A C 1.390 178.932 177.584 -0.070 0.000 1.169 85 A CA 1.804 53.806 52.037 -0.060 0.000 0.635 85 A CB -0.905 18.048 19.000 -0.079 0.000 0.810 85 A HN 0.759 nan 8.150 nan 0.000 0.445 86 D N -1.487 118.877 120.400 -0.060 0.000 2.388 86 D HA 0.099 4.739 4.640 0.001 0.000 0.208 86 D C 0.817 177.110 176.300 -0.010 0.000 1.035 86 D CA 0.775 54.749 54.000 -0.042 0.000 0.875 86 D CB 0.310 41.083 40.800 -0.045 0.000 0.984 86 D HN 0.823 nan 8.370 nan 0.000 0.508 87 Q N -0.399 119.385 119.800 -0.027 0.000 2.756 87 Q HA 0.385 4.726 4.340 0.001 0.000 0.295 87 Q C -1.681 174.273 176.000 -0.077 0.000 0.903 87 Q CA -0.717 55.078 55.803 -0.014 0.000 0.768 87 Q CB 0.991 29.733 28.738 0.007 0.000 1.472 87 Q HN -0.114 nan 8.270 nan 0.000 0.416 88 I N 1.437 121.954 120.570 -0.089 0.000 2.330 88 I HA 0.403 4.574 4.170 0.001 0.000 0.289 88 I C -0.145 175.942 176.117 -0.050 0.000 1.001 88 I CA -0.626 60.590 61.300 -0.139 0.000 1.193 88 I CB 1.462 39.308 38.000 -0.255 0.000 1.345 88 I HN 0.534 nan 8.210 nan 0.000 0.461 89 R N 6.490 126.965 120.500 -0.041 0.000 2.351 89 R HA 0.214 4.554 4.340 0.001 0.000 0.321 89 R C 0.893 177.200 176.300 0.011 0.000 1.182 89 R CA -0.184 55.919 56.100 0.006 0.000 1.011 89 R CB 0.262 30.565 30.300 0.005 0.000 1.048 89 R HN 0.633 nan 8.270 nan 0.000 0.490 90 I N 2.197 122.790 120.570 0.038 0.000 2.202 90 I HA -0.068 4.103 4.170 0.001 0.000 0.242 90 I C 0.852 176.994 176.117 0.042 0.000 1.091 90 I CA 1.058 62.378 61.300 0.034 0.000 1.368 90 I CB -0.895 37.126 38.000 0.036 0.000 1.058 90 I HN 0.576 nan 8.210 nan 0.000 0.410 91 A N 2.546 125.410 122.820 0.072 0.000 2.414 91 A HA 0.649 4.970 4.320 0.001 0.000 0.286 91 A C -2.631 175.041 177.584 0.148 0.000 1.073 91 A CA -1.067 51.013 52.037 0.071 0.000 0.727 91 A CB 1.237 20.225 19.000 -0.019 0.000 1.215 91 A HN -0.071 nan 8.150 nan 0.000 0.430 92 P HA 0.215 nan 4.420 nan 0.000 0.278 92 P C 0.515 177.877 177.300 0.103 0.000 1.266 92 P CA -0.330 62.825 63.100 0.091 0.000 0.807 92 P CB 0.961 32.692 31.700 0.051 0.000 1.094 93 S N -0.360 115.389 115.700 0.081 0.000 3.033 93 S HA 0.152 4.622 4.470 0.001 0.000 0.258 93 S C 0.571 175.203 174.600 0.053 0.000 1.207 93 S CA -0.288 57.956 58.200 0.074 0.000 1.248 93 S CB -1.522 61.709 63.200 0.051 0.000 0.932 93 S HN 0.246 nan 8.310 nan 0.000 0.472 94 L N 0.726 121.979 121.223 0.051 0.000 2.387 94 L HA 0.451 4.791 4.340 0.001 0.000 0.266 94 L C 0.510 177.400 176.870 0.033 0.000 1.059 94 L CA -1.097 53.763 54.840 0.034 0.000 0.801 94 L CB 0.876 42.950 42.059 0.026 0.000 1.223 94 L HN 0.145 nan 8.230 nan 0.000 0.456 95 K N 0.266 120.678 120.400 0.019 0.000 2.295 95 K HA 0.121 4.441 4.320 0.001 0.000 0.270 95 K C 0.537 177.138 176.600 0.000 0.000 1.011 95 K CA 0.313 56.605 56.287 0.008 0.000 0.953 95 K CB 0.605 33.104 32.500 -0.002 0.000 0.956 95 K HN 0.738 nan 8.250 nan 0.000 0.477 96 S N 0.973 116.667 115.700 -0.011 0.000 3.550 96 S HA -0.193 4.278 4.470 0.001 0.000 0.372 96 S C -0.216 174.375 174.600 -0.015 0.000 0.966 96 S CA 0.592 58.778 58.200 -0.023 0.000 1.229 96 S CB -1.424 61.758 63.200 -0.030 0.000 0.917 96 S HN 0.559 nan 8.310 nan 0.000 0.496 97 Q N 0.737 120.534 119.800 -0.006 0.000 2.230 97 Q HA 0.623 4.964 4.340 0.001 0.000 0.248 97 Q C 0.442 176.434 176.000 -0.013 0.000 0.915 97 Q CA -0.268 55.535 55.803 -0.000 0.000 0.900 97 Q CB 1.190 29.939 28.738 0.019 0.000 1.229 97 Q HN 0.673 nan 8.270 nan 0.000 0.439 98 R N -0.232 120.266 120.500 -0.003 0.000 2.621 98 R HA 0.770 5.111 4.340 0.001 0.000 0.284 98 R C -0.574 175.743 176.300 0.027 0.000 0.998 98 R CA -0.599 55.504 56.100 0.004 0.000 0.895 98 R CB 2.196 32.498 30.300 0.003 0.000 1.195 98 R HN 0.779 nan 8.270 nan 0.000 0.450 99 G N 0.236 109.061 108.800 0.042 0.000 2.690 99 G HA2 0.590 4.550 3.960 0.001 0.000 0.293 99 G HA3 0.590 4.550 3.960 0.001 0.000 0.293 99 G C -1.292 173.673 174.900 0.107 0.000 1.399 99 G CA -0.519 44.624 45.100 0.071 0.000 0.890 99 G HN 0.567 nan 8.290 nan 0.000 0.485 100 S N -1.567 114.222 115.700 0.147 0.000 2.588 100 S HA 0.808 5.278 4.470 0.001 0.000 0.269 100 S C -1.474 173.239 174.600 0.188 0.000 1.157 100 S CA -0.755 57.553 58.200 0.180 0.000 0.824 100 S CB 1.923 65.341 63.200 0.363 0.000 1.126 100 S HN 1.271 nan 8.310 nan 0.000 0.464 101 V N 0.815 120.775 119.914 0.077 0.000 2.686 101 V HA 0.681 4.801 4.120 0.001 0.000 0.306 101 V C -1.629 174.538 176.094 0.121 0.000 1.065 101 V CA -0.440 61.977 62.300 0.194 0.000 0.894 101 V CB 1.375 33.259 31.823 0.102 0.000 1.004 101 V HN 0.986 nan 8.190 nan 0.000 0.424 102 W N 1.233 122.763 121.300 0.384 0.000 3.032 102 W HA 0.609 5.269 4.660 0.001 0.000 0.335 102 W C 0.456 176.903 176.519 -0.120 0.000 1.154 102 W CA -0.684 56.749 57.345 0.148 0.000 1.204 102 W CB 1.895 31.325 29.460 -0.051 0.000 1.416 102 W HN 0.692 nan 8.180 nan 0.000 0.521 103 T N -0.836 113.470 114.554 -0.414 0.000 2.940 103 T HA 0.096 4.446 4.350 0.001 0.000 0.309 103 T C 0.820 175.490 174.700 -0.050 0.000 1.056 103 T CA -0.108 61.616 62.100 -0.628 0.000 1.137 103 T CB 1.131 69.690 68.868 -0.515 0.000 0.976 103 T HN 0.551 nan 8.240 nan 0.000 0.547 104 K N 0.900 121.242 120.400 -0.097 0.000 2.155 104 K HA 0.016 4.337 4.320 0.001 0.000 0.203 104 K C 1.358 178.008 176.600 0.085 0.000 1.052 104 K CA 1.184 57.483 56.287 0.019 0.000 0.948 104 K CB -0.063 32.440 32.500 0.005 0.000 0.728 104 K HN 0.913 nan 8.250 nan 0.000 0.448 105 T N -1.609 112.943 114.554 -0.004 0.000 2.907 105 T HA 0.355 4.706 4.350 0.001 0.000 0.290 105 T C -0.586 173.955 174.700 -0.265 0.000 1.066 105 T CA -1.123 60.934 62.100 -0.072 0.000 1.012 105 T CB 2.102 70.928 68.868 -0.070 0.000 1.184 105 T HN -0.179 nan 8.240 nan 0.000 0.522 106 K N 0.654 120.774 120.400 -0.466 0.000 2.185 106 K HA 0.625 4.945 4.320 0.001 0.000 0.271 106 K C 0.008 176.412 176.600 -0.327 0.000 1.013 106 K CA -0.682 55.261 56.287 -0.573 0.000 0.943 106 K CB 1.096 33.283 32.500 -0.521 0.000 0.998 106 K HN 0.805 nan 8.250 nan 0.000 0.468 107 A N 1.130 123.613 122.820 -0.562 0.000 2.304 107 A HA 0.600 4.921 4.320 0.001 0.000 0.301 107 A C -0.456 176.670 177.584 -0.763 0.000 1.132 107 A CA -0.562 50.860 52.037 -1.025 0.000 0.819 107 A CB 0.938 19.059 19.000 -1.465 0.000 1.094 107 A HN 0.728 nan 8.150 nan 0.000 0.492 108 A N 2.039 124.353 122.820 -0.843 0.000 3.105 108 A HA 0.639 4.959 4.320 0.001 0.000 0.336 108 A C -1.142 176.347 177.584 -0.158 0.000 1.042 108 A CA -0.314 51.511 52.037 -0.353 0.000 0.851 108 A CB -0.331 18.574 19.000 -0.158 0.000 1.068 108 A HN 0.525 nan 8.150 nan 0.000 0.477 109 F N 0.147 120.159 119.950 0.102 0.000 2.458 109 F HA 0.594 5.122 4.527 0.001 0.000 0.336 109 F C 1.360 177.312 175.800 0.253 0.000 1.114 109 F CA -0.564 57.549 58.000 0.188 0.000 0.987 109 F CB 1.030 40.196 39.000 0.277 0.000 1.130 109 F HN 0.527 nan 8.300 nan 0.000 0.458 110 E N 2.181 122.602 120.200 0.369 0.000 2.047 110 E HA -0.081 4.270 4.350 0.001 0.000 0.191 110 E C 0.187 176.974 176.600 0.311 0.000 0.987 110 E CA 1.447 58.008 56.400 0.268 0.000 0.799 110 E CB -0.305 nan 29.700 nan 0.000 0.752 110 E HN 0.576 nan 8.360 nan 0.000 0.449 111 N N -0.555 118.323 118.700 0.296 0.000 2.238 111 N HA 0.525 5.266 4.740 0.001 0.000 0.302 111 N C -0.721 174.985 175.510 0.328 0.000 1.072 111 N CA -0.359 52.828 53.050 0.228 0.000 0.792 111 N CB 1.773 40.415 38.487 0.258 0.000 1.425 111 N HN 0.672 nan 8.380 nan 0.000 0.478 112 W N -0.052 121.422 121.300 0.290 0.000 2.988 112 W HA 0.582 5.242 4.660 0.001 0.000 0.355 112 W C -1.499 175.125 176.519 0.176 0.000 1.233 112 W CA -0.652 56.821 57.345 0.214 0.000 1.176 112 W CB 1.458 31.114 29.460 0.327 0.000 1.477 112 W HN 0.411 nan 8.180 nan 0.000 0.582 113 E N 1.723 122.300 120.200 0.628 0.000 2.307 113 E HA 0.404 4.755 4.350 0.001 0.000 0.280 113 E C -1.545 175.279 176.600 0.374 0.000 0.900 113 E CA -0.604 56.050 56.400 0.422 0.000 0.790 113 E CB 2.756 32.544 29.700 0.146 0.000 1.261 113 E HN 0.519 nan 8.360 nan 0.000 0.405 114 V N 0.927 120.993 119.914 0.254 0.000 2.547 114 V HA 0.655 4.775 4.120 0.001 0.000 0.299 114 V C -0.508 175.545 176.094 -0.069 0.000 1.040 114 V CA -0.549 61.737 62.300 -0.023 0.000 0.913 114 V CB 1.706 33.325 31.823 -0.340 0.000 0.992 114 V HN 0.687 nan 8.190 nan 0.000 0.449 115 E N 3.132 123.276 120.200 -0.094 0.000 2.182 115 E HA 0.588 4.938 4.350 0.001 0.000 0.258 115 E C -1.409 175.067 176.600 -0.207 0.000 0.879 115 E CA -0.598 55.765 56.400 -0.062 0.000 0.754 115 E CB 2.286 32.037 29.700 0.084 0.000 1.162 115 E HN 0.707 nan 8.360 nan 0.000 0.419 116 V N 2.792 122.580 119.914 -0.210 0.000 2.417 116 V HA 0.348 4.469 4.120 0.001 0.000 0.291 116 V C 0.046 176.131 176.094 -0.014 0.000 1.024 116 V CA -0.646 61.521 62.300 -0.222 0.000 0.861 116 V CB 1.740 33.390 31.823 -0.287 0.000 0.985 116 V HN 0.611 nan 8.190 nan 0.000 0.436 117 T N 6.614 121.162 114.554 -0.010 0.000 2.779 117 T HA 0.774 5.125 4.350 0.001 0.000 0.280 117 T C -0.606 174.125 174.700 0.052 0.000 0.987 117 T CA -0.160 61.912 62.100 -0.046 0.000 0.966 117 T CB 0.574 69.411 68.868 -0.050 0.000 0.933 117 T HN 0.615 nan 8.240 nan 0.000 0.442 118 F N 0.431 120.316 119.950 -0.109 0.000 2.715 118 F HA 0.823 5.351 4.527 0.001 0.000 0.318 118 F C -1.095 174.659 175.800 -0.077 0.000 1.141 118 F CA -1.547 56.395 58.000 -0.098 0.000 0.950 118 F CB 1.592 40.495 39.000 -0.162 0.000 1.374 118 F HN 0.215 nan 8.300 nan 0.000 0.477 119 R N 1.062 121.682 120.500 0.201 0.000 2.673 119 R HA 0.735 5.076 4.340 0.001 0.000 0.281 119 R C -2.083 174.341 176.300 0.206 0.000 0.991 119 R CA -1.195 54.968 56.100 0.105 0.000 0.896 119 R CB 2.761 33.079 30.300 0.030 0.000 1.201 119 R HN 0.622 nan 8.270 nan 0.000 0.457 120 V N 2.186 122.206 119.914 0.176 0.000 2.409 120 V HA 0.398 4.518 4.120 0.001 0.000 0.290 120 V C -0.535 175.564 176.094 0.008 0.000 1.017 120 V CA -0.579 61.761 62.300 0.067 0.000 0.841 120 V CB 1.895 33.858 31.823 0.232 0.000 1.003 120 V HN 0.773 nan 8.190 nan 0.000 0.426 121 T N 3.203 117.726 114.554 -0.051 0.000 2.848 121 T HA 0.844 5.194 4.350 0.001 0.000 0.285 121 T C 0.131 174.812 174.700 -0.032 0.000 0.995 121 T CA -0.533 61.550 62.100 -0.029 0.000 0.970 121 T CB 1.912 70.768 68.868 -0.019 0.000 0.976 121 T HN 1.037 nan 8.240 nan 0.000 0.441 122 G N 0.710 109.502 108.800 -0.014 0.000 2.673 122 G HA2 0.653 4.614 3.960 0.001 0.000 0.292 122 G HA3 0.653 4.614 3.960 0.001 0.000 0.292 122 G C -0.799 174.105 174.900 0.007 0.000 1.450 122 G CA -0.911 44.190 45.100 0.001 0.000 0.837 122 G HN 0.863 nan 8.290 nan 0.000 0.505 123 R N -0.590 119.918 120.500 0.013 0.000 2.543 123 R HA 0.775 5.116 4.340 0.001 0.000 0.277 123 R C 1.097 177.409 176.300 0.020 0.000 1.074 123 R CA 1.096 57.204 56.100 0.013 0.000 1.076 123 R CB 0.060 30.368 30.300 0.014 0.000 0.993 123 R HN 2.838 nan 8.270 nan 0.000 0.459 124 G N -1.197 107.613 108.800 0.017 0.000 2.731 124 G HA2 0.252 4.213 3.960 0.001 0.000 0.686 124 G HA3 0.252 4.213 3.960 0.001 0.000 0.686 124 G C 0.803 175.717 174.900 0.024 0.000 1.395 124 G CA 0.608 45.722 45.100 0.023 0.000 0.870 124 G HN 1.843 nan 8.290 nan 0.000 0.591 125 R N -0.508 120.006 120.500 0.023 0.000 2.236 125 R HA 0.662 5.003 4.340 0.001 0.000 0.208 125 R C 1.978 178.292 176.300 0.023 0.000 1.036 125 R CA 2.734 58.843 56.100 0.016 0.000 1.001 125 R CB -0.697 29.610 30.300 0.011 0.000 0.896 125 R HN 2.542 nan 8.270 nan 0.000 0.464 126 I N -0.732 119.869 120.570 0.053 0.000 2.474 126 I HA 0.872 5.043 4.170 0.001 0.000 0.294 126 I C 0.580 176.777 176.117 0.133 0.000 1.005 126 I CA -0.899 60.459 61.300 0.096 0.000 1.113 126 I CB 1.477 39.554 38.000 0.128 0.000 1.289 126 I HN 0.506 nan 8.210 nan 0.000 0.436 127 G N 2.320 111.226 108.800 0.177 0.000 2.766 127 G HA2 1.095 5.055 3.960 0.001 0.000 0.288 127 G HA3 1.095 5.055 3.960 0.001 0.000 0.288 127 G C -0.727 174.348 174.900 0.291 0.000 1.408 127 G CA -0.176 45.036 45.100 0.186 0.000 0.852 127 G HN 2.403 nan 8.290 nan 0.000 0.487 128 A N -0.921 122.051 122.820 0.253 0.000 2.612 128 A HA 0.692 5.012 4.320 0.001 0.000 0.293 128 A C -0.341 177.439 177.584 0.327 0.000 1.075 128 A CA -0.300 51.899 52.037 0.270 0.000 0.680 128 A CB 1.394 20.404 19.000 0.015 0.000 1.279 128 A HN 0.417 nan 8.150 nan 0.000 0.411 129 D N -0.176 120.412 120.400 0.313 0.000 2.323 129 D HA 0.403 5.043 4.640 0.001 0.000 0.218 129 D C 1.010 177.673 176.300 0.606 0.000 0.973 129 D CA 2.103 56.312 54.000 0.348 0.000 0.890 129 D CB 0.951 41.853 40.800 0.169 0.000 1.011 129 D HN 1.310 nan 8.370 nan 0.000 0.499 130 G N 0.038 109.210 108.800 0.619 0.000 2.340 130 G HA2 0.202 4.163 3.960 0.001 0.000 0.282 130 G HA3 0.202 4.163 3.960 0.001 0.000 0.282 130 G C -2.068 172.997 174.900 0.274 0.000 1.312 130 G CA -0.502 44.968 45.100 0.616 0.000 0.942 130 G HN 0.187 nan 8.290 nan 0.000 0.495 131 L N -0.304 120.897 121.223 -0.036 0.000 2.371 131 L HA 0.960 5.300 4.340 0.001 0.000 0.262 131 L C -0.128 176.497 176.870 -0.408 0.000 1.006 131 L CA -0.279 54.422 54.840 -0.231 0.000 0.818 131 L CB 2.019 43.830 42.059 -0.413 0.000 1.354 131 L HN 1.914 nan 8.230 nan 0.000 0.415 132 A N 4.548 127.177 122.820 -0.318 0.000 2.414 132 A HA 0.791 5.112 4.320 0.001 0.000 0.306 132 A C -1.309 176.053 177.584 -0.370 0.000 1.054 132 A CA -0.483 51.317 52.037 -0.395 0.000 0.724 132 A CB 1.231 19.885 19.000 -0.577 0.000 1.267 132 A HN 0.629 nan 8.150 nan 0.000 0.418 133 I N 1.003 121.367 120.570 -0.344 0.000 2.441 133 I HA 0.493 4.664 4.170 0.001 0.000 0.295 133 I C -1.160 174.835 176.117 -0.204 0.000 0.994 133 I CA -0.244 60.983 61.300 -0.121 0.000 1.144 133 I CB 1.614 39.655 38.000 0.068 0.000 1.314 133 I HN 0.741 nan 8.210 nan 0.000 0.445 134 W N 5.681 127.060 121.300 0.132 0.000 2.819 134 W HA 0.441 5.101 4.660 0.001 0.000 0.337 134 W C -1.096 175.584 176.519 0.268 0.000 1.077 134 W CA -0.746 56.676 57.345 0.129 0.000 1.226 134 W CB 1.359 30.847 29.460 0.046 0.000 1.419 134 W HN 0.261 nan 8.180 nan 0.000 0.502 135 Y N 3.753 124.276 120.300 0.371 0.000 2.363 135 Y HA 0.606 5.156 4.550 0.001 0.000 0.325 135 Y C -0.325 175.699 175.900 0.207 0.000 0.984 135 Y CA -0.686 57.470 58.100 0.094 0.000 1.248 135 Y CB 0.865 39.260 38.460 -0.109 0.000 1.116 135 Y HN 0.394 nan 8.280 nan 0.000 0.470 136 T N 1.145 115.584 114.554 -0.192 0.000 2.896 136 T HA 0.249 4.600 4.350 0.001 0.000 0.297 136 T C 0.533 175.069 174.700 -0.273 0.000 1.108 136 T CA -0.755 61.278 62.100 -0.112 0.000 1.004 136 T CB 1.873 70.834 68.868 0.154 0.000 1.159 136 T HN 0.644 nan 8.240 nan 0.000 0.499 137 E N 1.052 121.142 120.200 -0.184 0.000 2.077 137 E HA -0.108 4.242 4.350 0.001 0.000 0.193 137 E C 0.127 176.686 176.600 -0.069 0.000 0.989 137 E CA 0.985 57.288 56.400 -0.162 0.000 0.800 137 E CB 0.078 29.716 29.700 -0.104 0.000 0.746 137 E HN 0.580 nan 8.360 nan 0.000 0.452 138 N N 0.564 119.186 118.700 -0.130 0.000 2.483 138 N HA 0.149 4.889 4.740 0.001 0.000 0.285 138 N C -0.733 174.411 175.510 -0.611 0.000 1.210 138 N CA -0.400 52.493 53.050 -0.261 0.000 0.931 138 N CB 1.189 39.513 38.487 -0.271 0.000 1.220 138 N HN 0.055 nan 8.380 nan 0.000 0.542 139 Q N -0.015 119.209 119.800 -0.961 0.000 2.293 139 Q HA 0.290 4.631 4.340 0.001 0.000 0.263 139 Q C 0.431 175.550 176.000 -1.469 0.000 1.002 139 Q CA -0.213 54.666 55.803 -1.540 0.000 0.910 139 Q CB 0.637 28.645 28.738 -1.218 0.000 1.185 139 Q HN 0.626 nan 8.270 nan 0.000 0.401 140 G N 3.750 111.279 108.800 -2.118 0.000 3.343 140 G HA2 0.195 4.155 3.960 0.001 0.000 0.279 140 G HA3 0.195 4.155 3.960 0.001 0.000 0.279 140 G C 0.731 175.251 174.900 -0.633 0.000 0.919 140 G CA -0.232 44.250 45.100 -1.031 0.000 1.812 140 G HN 0.653 nan 8.290 nan 0.000 0.584 141 L N 0.154 121.042 121.223 -0.559 0.000 1.970 141 L HA -0.006 4.334 4.340 0.001 0.000 0.212 141 L C 1.046 177.896 176.870 -0.034 0.000 1.071 141 L CA 1.386 56.093 54.840 -0.220 0.000 0.751 141 L CB -0.020 41.913 42.059 -0.210 0.000 0.889 141 L HN 0.392 nan 8.230 nan 0.000 0.432 142 D N -2.127 118.224 120.400 -0.081 0.000 2.671 142 D HA 0.583 5.224 4.640 0.001 0.000 0.232 142 D C -0.435 175.837 176.300 -0.046 0.000 1.114 142 D CA 0.133 54.113 54.000 -0.032 0.000 0.858 142 D CB 2.155 42.934 40.800 -0.036 0.000 1.544 142 D HN 0.186 nan 8.370 nan 0.000 0.471 143 G N 1.347 110.137 108.800 -0.017 0.000 2.321 143 G HA2 0.229 4.190 3.960 0.001 0.000 0.296 143 G HA3 0.229 4.190 3.960 0.001 0.000 0.296 143 G C -2.528 172.367 174.900 -0.007 0.000 1.287 143 G CA -0.788 44.303 45.100 -0.014 0.000 0.846 143 G HN 0.306 nan 8.290 nan 0.000 0.508 144 P HA 0.214 nan 4.420 nan 0.000 0.255 144 P C 0.142 177.403 177.300 -0.065 0.000 1.248 144 P CA 0.224 63.296 63.100 -0.046 0.000 0.807 144 P CB 0.495 32.178 31.700 -0.029 0.000 1.150 145 V N 1.552 121.474 119.914 0.014 0.000 2.259 145 V HA 0.250 4.371 4.120 0.001 0.000 0.267 145 V C 0.167 176.303 176.094 0.070 0.000 1.051 145 V CA -0.582 61.712 62.300 -0.011 0.000 0.830 145 V CB -1.366 30.551 31.823 0.157 0.000 1.080 145 V HN 0.006 nan 8.190 nan 0.000 0.467 146 F N 3.450 123.336 119.950 -0.106 0.000 3.079 146 F HA -0.234 4.293 4.527 0.001 0.000 0.274 146 F C 1.661 177.467 175.800 0.010 0.000 0.940 146 F CA 1.290 59.239 58.000 -0.085 0.000 0.932 146 F CB -1.522 37.354 39.000 -0.207 0.000 0.891 146 F HN 0.799 nan 8.300 nan 0.000 0.722 147 G N -1.348 107.512 108.800 0.100 0.000 2.194 147 G HA2 -0.168 3.792 3.960 0.001 0.000 0.236 147 G HA3 -0.168 3.792 3.960 0.001 0.000 0.236 147 G C 0.262 175.236 174.900 0.123 0.000 0.987 147 G CA 0.279 45.438 45.100 0.097 0.000 0.635 147 G HN 0.951 nan 8.290 nan 0.000 0.520 148 S N -0.495 115.297 115.700 0.152 0.000 2.715 148 S HA 0.836 5.307 4.470 0.001 0.000 0.307 148 S C 0.591 175.159 174.600 -0.054 0.000 1.119 148 S CA 0.660 58.883 58.200 0.039 0.000 0.937 148 S CB 1.334 64.501 63.200 -0.056 0.000 1.150 148 S HN 1.812 nan 8.310 nan 0.000 0.521 149 A N 2.095 124.812 122.820 -0.172 0.000 2.511 149 A HA 0.301 4.622 4.320 0.001 0.000 0.242 149 A C 0.208 177.846 177.584 0.090 0.000 1.069 149 A CA -0.029 51.958 52.037 -0.083 0.000 0.763 149 A CB -0.255 18.651 19.000 -0.157 0.000 1.001 149 A HN 0.837 nan 8.150 nan 0.000 0.498 150 D N 1.368 121.886 120.400 0.198 0.000 2.384 150 D HA 0.272 4.913 4.640 0.001 0.000 0.244 150 D C 0.856 177.356 176.300 0.333 0.000 1.251 150 D CA 0.283 54.519 54.000 0.393 0.000 0.961 150 D CB 0.259 41.219 40.800 0.267 0.000 1.116 150 D HN 0.577 nan 8.370 nan 0.000 0.484 151 M N -0.466 119.291 119.600 0.262 0.000 2.249 151 M HA -0.236 4.245 4.480 0.001 0.000 0.198 151 M C -0.807 175.511 176.300 0.031 0.000 0.394 151 M CA 0.228 55.537 55.300 0.014 0.000 0.427 151 M CB -1.944 30.664 32.600 0.013 0.000 1.307 151 M HN 0.363 nan 8.290 nan 0.000 0.924 152 W N 0.151 121.497 121.300 0.076 0.000 2.183 152 W HA 0.621 5.281 4.660 0.001 0.000 0.348 152 W C 0.124 176.679 176.519 0.060 0.000 1.257 152 W CA -0.772 56.591 57.345 0.030 0.000 1.324 152 W CB 0.259 29.749 29.460 0.051 0.000 1.144 152 W HN 0.250 nan 8.180 nan 0.000 0.622 153 N N 1.304 120.112 118.700 0.181 0.000 2.626 153 N HA 0.525 5.266 4.740 0.001 0.000 0.242 153 N C -0.089 175.548 175.510 0.211 0.000 1.005 153 N CA 0.516 53.619 53.050 0.088 0.000 0.905 153 N CB 0.855 39.350 38.487 0.014 0.000 1.128 153 N HN 1.003 nan 8.380 nan 0.000 0.512 154 G N 0.360 109.357 108.800 0.328 0.000 2.292 154 G HA2 0.093 4.053 3.960 0.001 0.000 0.194 154 G HA3 0.093 4.053 3.960 0.001 0.000 0.194 154 G C -1.911 173.351 174.900 0.602 0.000 1.329 154 G CA -0.129 45.205 45.100 0.389 0.000 1.100 154 G HN 0.548 nan 8.290 nan 0.000 0.470 155 V N 1.104 121.365 119.914 0.578 0.000 2.540 155 V HA 0.823 4.943 4.120 0.001 0.000 0.302 155 V C 0.435 176.697 176.094 0.280 0.000 1.035 155 V CA 0.559 63.142 62.300 0.471 0.000 0.873 155 V CB 1.297 33.330 31.823 0.349 0.000 0.992 155 V HN 1.897 nan 8.190 nan 0.000 0.428 156 G N 6.011 114.761 108.800 -0.083 0.000 2.415 156 G HA2 0.663 4.624 3.960 0.001 0.000 0.327 156 G HA3 0.663 4.624 3.960 0.001 0.000 0.327 156 G C -1.214 173.125 174.900 -0.935 0.000 1.182 156 G CA -0.589 44.000 45.100 -0.851 0.000 0.924 156 G HN 0.656 nan 8.290 nan 0.000 0.470 157 I N 2.173 122.332 120.570 -0.685 0.000 2.330 157 I HA 0.339 4.510 4.170 0.001 0.000 0.289 157 I C -0.946 174.881 176.117 -0.484 0.000 1.001 157 I CA -0.464 60.508 61.300 -0.547 0.000 1.193 157 I CB 1.141 38.996 38.000 -0.241 0.000 1.345 157 I HN 0.164 nan 8.210 nan 0.000 0.461 158 F N 6.337 125.938 119.950 -0.581 0.000 2.411 158 F HA 0.423 4.950 4.527 0.001 0.000 0.352 158 F C -0.233 175.166 175.800 -0.669 0.000 1.123 158 F CA -1.357 56.218 58.000 -0.709 0.000 1.044 158 F CB 0.529 39.161 39.000 -0.612 0.000 1.135 158 F HN 0.197 nan 8.300 nan 0.000 0.461 159 F N 2.209 121.878 119.950 -0.468 0.000 2.384 159 F HA 0.196 4.724 4.527 0.001 0.000 0.359 159 F C 0.481 176.231 175.800 -0.083 0.000 1.143 159 F CA -0.887 56.840 58.000 -0.454 0.000 1.216 159 F CB 0.148 38.522 39.000 -1.044 0.000 1.512 159 F HN 0.274 nan 8.300 nan 0.000 0.573 160 D N 1.158 121.745 120.400 0.313 0.000 2.396 160 D HA 0.104 4.744 4.640 0.001 0.000 0.225 160 D C 1.003 177.640 176.300 0.560 0.000 1.121 160 D CA -0.042 54.248 54.000 0.484 0.000 0.853 160 D CB 1.223 42.303 40.800 0.467 0.000 1.043 160 D HN 0.403 nan 8.370 nan 0.000 0.500 161 S N 3.257 119.319 115.700 0.604 0.000 2.478 161 S HA 0.060 4.531 4.470 0.001 0.000 0.222 161 S C 0.660 175.438 174.600 0.295 0.000 1.008 161 S CA -0.296 58.123 58.200 0.365 0.000 0.928 161 S CB -0.036 63.358 63.200 0.323 0.000 0.781 161 S HN 0.379 nan 8.310 nan 0.000 0.518 162 F N 2.900 122.973 119.950 0.205 0.000 2.436 162 F HA 0.504 5.031 4.527 0.001 0.000 0.340 162 F C -0.374 175.478 175.800 0.087 0.000 1.113 162 F CA -1.410 56.665 58.000 0.125 0.000 1.022 162 F CB 1.458 40.532 39.000 0.124 0.000 1.128 162 F HN -0.080 nan 8.300 nan 0.000 0.466 163 D N 4.245 124.183 120.400 -0.769 0.000 2.517 163 D HA 0.113 4.753 4.640 0.001 0.000 0.220 163 D C 0.538 176.578 176.300 -0.434 0.000 1.158 163 D CA 0.235 53.952 54.000 -0.471 0.000 0.992 163 D CB -0.182 40.379 40.800 -0.400 0.000 1.058 163 D HN 0.595 nan 8.370 nan 0.000 0.516 164 N N 1.145 119.797 118.700 -0.079 0.000 2.309 164 N HA -0.133 4.608 4.740 0.001 0.000 0.182 164 N C 0.796 176.320 175.510 0.023 0.000 1.018 164 N CA 1.167 54.273 53.050 0.092 0.000 0.876 164 N CB 0.178 38.697 38.487 0.053 0.000 0.972 164 N HN 0.445 nan 8.380 nan 0.000 0.434 165 D N -1.203 119.184 120.400 -0.022 0.000 2.339 165 D HA 0.150 4.790 4.640 0.001 0.000 0.217 165 D C 1.124 177.410 176.300 -0.024 0.000 1.050 165 D CA 0.213 54.206 54.000 -0.011 0.000 0.856 165 D CB -0.442 40.356 40.800 -0.005 0.000 0.922 165 D HN 0.136 nan 8.370 nan 0.000 0.518 166 G N -0.079 108.685 108.800 -0.060 0.000 2.179 166 G HA2 -0.336 3.625 3.960 0.001 0.000 0.257 166 G HA3 -0.336 3.625 3.960 0.001 0.000 0.257 166 G C 1.025 175.898 174.900 -0.046 0.000 1.010 166 G CA 0.719 45.782 45.100 -0.062 0.000 0.736 166 G HN 0.827 nan 8.290 nan 0.000 0.513 167 K N 0.131 120.506 120.400 -0.043 0.000 2.417 167 K HA 0.449 4.770 4.320 0.001 0.000 0.196 167 K C 1.454 178.035 176.600 -0.031 0.000 1.023 167 K CA 1.061 57.333 56.287 -0.026 0.000 1.122 167 K CB -0.376 32.117 32.500 -0.011 0.000 0.850 167 K HN 0.823 nan 8.250 nan 0.000 0.521 168 K N 0.887 121.255 120.400 -0.053 0.000 3.150 168 K HA -0.137 4.183 4.320 0.001 0.000 0.267 168 K C -0.673 175.905 176.600 -0.037 0.000 1.028 168 K CA 1.157 57.412 56.287 -0.053 0.000 0.753 168 K CB -2.334 30.145 32.500 -0.036 0.000 1.288 168 K HN 0.885 nan 8.250 nan 0.000 0.473 169 N N -0.176 118.503 118.700 -0.036 0.000 2.588 169 N HA 0.153 4.894 4.740 0.001 0.000 0.298 169 N C -0.787 174.722 175.510 -0.002 0.000 1.718 169 N CA -0.592 52.452 53.050 -0.011 0.000 0.888 169 N CB 0.272 38.761 38.487 0.004 0.000 1.389 169 N HN 0.123 nan 8.380 nan 0.000 0.491 170 N N 0.109 118.794 118.700 -0.026 0.000 2.321 170 N HA 0.614 5.355 4.740 0.001 0.000 0.290 170 N C -2.829 172.654 175.510 -0.045 0.000 1.212 170 N CA -1.371 51.673 53.050 -0.011 0.000 0.767 170 N CB 1.405 39.879 38.487 -0.023 0.000 1.494 170 N HN -0.023 nan 8.380 nan 0.000 0.479 171 P HA 0.340 nan 4.420 nan 0.000 0.269 171 P C -1.384 175.973 177.300 0.094 0.000 1.215 171 P CA -0.269 62.799 63.100 -0.054 0.000 0.780 171 P CB 0.646 32.050 31.700 -0.493 0.000 0.898 172 A N 1.988 124.952 122.820 0.240 0.000 2.556 172 A HA 0.739 5.060 4.320 0.001 0.000 0.294 172 A C -1.166 176.517 177.584 0.165 0.000 1.091 172 A CA -0.647 51.499 52.037 0.182 0.000 0.704 172 A CB 1.038 20.108 19.000 0.116 0.000 1.300 172 A HN 0.432 nan 8.150 nan 0.000 0.406 173 I N 1.382 121.952 120.570 -0.001 0.000 2.389 173 I HA 0.531 4.701 4.170 0.001 0.000 0.288 173 I C -0.532 175.466 176.117 -0.198 0.000 0.999 173 I CA -0.851 60.291 61.300 -0.263 0.000 1.129 173 I CB 1.794 39.538 38.000 -0.427 0.000 1.288 173 I HN 0.462 nan 8.210 nan 0.000 0.444 174 V N 7.480 127.273 119.914 -0.202 0.000 2.588 174 V HA 0.567 4.688 4.120 0.001 0.000 0.304 174 V C -0.858 175.081 176.094 -0.258 0.000 1.042 174 V CA -0.425 61.804 62.300 -0.118 0.000 0.877 174 V CB 2.205 34.068 31.823 0.066 0.000 0.996 174 V HN 0.384 nan 8.190 nan 0.000 0.425 175 V N 6.925 126.724 119.914 -0.193 0.000 2.364 175 V HA 0.506 4.626 4.120 0.001 0.000 0.272 175 V C -0.163 175.849 176.094 -0.136 0.000 1.036 175 V CA -0.318 61.853 62.300 -0.215 0.000 0.880 175 V CB 1.395 33.153 31.823 -0.108 0.000 0.991 175 V HN 0.740 nan 8.190 nan 0.000 0.460 176 V N 4.519 124.301 119.914 -0.220 0.000 2.376 176 V HA 0.662 4.783 4.120 0.001 0.000 0.287 176 V C 0.686 176.930 176.094 0.251 0.000 1.015 176 V CA -0.420 61.907 62.300 0.045 0.000 0.834 176 V CB 1.551 33.483 31.823 0.181 0.000 1.001 176 V HN 0.902 nan 8.190 nan 0.000 0.428 177 G N 2.837 111.767 108.800 0.217 0.000 2.448 177 G HA2 0.585 4.545 3.960 0.001 0.000 0.285 177 G HA3 0.585 4.545 3.960 0.001 0.000 0.285 177 G C -0.730 174.238 174.900 0.113 0.000 1.176 177 G CA -0.298 44.944 45.100 0.237 0.000 0.852 177 G HN 0.562 nan 8.290 nan 0.000 0.530 178 N N -0.717 117.978 118.700 -0.009 0.000 2.484 178 N HA 0.207 4.948 4.740 0.001 0.000 0.269 178 N C -0.633 174.754 175.510 -0.206 0.000 1.237 178 N CA -0.733 52.103 53.050 -0.356 0.000 0.838 178 N CB 1.947 39.648 38.487 -1.311 0.000 1.593 178 N HN 0.461 nan 8.380 nan 0.000 0.485 179 N N 0.627 119.216 118.700 -0.186 0.000 2.299 179 N HA 0.250 4.991 4.740 0.001 0.000 0.246 179 N C 0.712 176.161 175.510 -0.101 0.000 1.254 179 N CA 0.355 53.349 53.050 -0.093 0.000 0.879 179 N CB 0.247 38.707 38.487 -0.045 0.000 1.214 179 N HN 0.789 nan 8.380 nan 0.000 0.510 180 G N 0.169 108.873 108.800 -0.160 0.000 2.175 180 G HA2 -0.295 3.665 3.960 0.001 0.000 0.244 180 G HA3 -0.295 3.665 3.960 0.001 0.000 0.244 180 G C 0.758 175.597 174.900 -0.101 0.000 0.982 180 G CA 0.403 45.434 45.100 -0.114 0.000 0.641 180 G HN 0.339 nan 8.290 nan 0.000 0.527 181 Q N -0.480 119.251 119.800 -0.116 0.000 2.396 181 Q HA 0.371 4.711 4.340 0.001 0.000 0.220 181 Q C 1.401 177.357 176.000 -0.075 0.000 0.900 181 Q CA 0.518 56.276 55.803 -0.076 0.000 0.925 181 Q CB 0.655 29.359 28.738 -0.057 0.000 1.065 181 Q HN 0.665 nan 8.270 nan 0.000 0.535 182 I N 2.299 122.794 120.570 -0.126 0.000 2.396 182 I HA 0.110 4.281 4.170 0.001 0.000 0.292 182 I C 0.068 176.161 176.117 -0.040 0.000 0.999 182 I CA -0.413 60.836 61.300 -0.085 0.000 1.310 182 I CB 0.849 38.784 38.000 -0.108 0.000 1.404 182 I HN -0.146 nan 8.210 nan 0.000 0.496 183 N N 5.448 124.174 118.700 0.044 0.000 2.419 183 N HA 0.064 4.805 4.740 0.001 0.000 0.264 183 N C -0.671 174.972 175.510 0.222 0.000 1.031 183 N CA -0.442 52.686 53.050 0.130 0.000 0.951 183 N CB 0.951 39.495 38.487 0.096 0.000 1.101 183 N HN 0.435 nan 8.380 nan 0.000 0.488 184 Y N 1.980 122.436 120.300 0.260 0.000 2.721 184 Y HA -0.112 4.438 4.550 0.001 0.000 0.329 184 Y C 0.437 176.499 175.900 0.270 0.000 1.211 184 Y CA 0.003 58.327 58.100 0.373 0.000 1.512 184 Y CB 0.210 39.028 38.460 0.598 0.000 1.249 184 Y HN 0.399 nan 8.280 nan 0.000 0.549 185 D N 4.974 125.193 120.400 -0.303 0.000 2.508 185 D HA 0.014 4.654 4.640 0.001 0.000 0.224 185 D C 0.957 176.879 176.300 -0.630 0.000 1.171 185 D CA 0.295 54.103 54.000 -0.321 0.000 1.006 185 D CB -0.296 40.430 40.800 -0.124 0.000 1.073 185 D HN 0.837 nan 8.370 nan 0.000 0.513 186 H N 1.978 120.676 119.070 -0.620 0.000 2.352 186 H HA -0.113 4.444 4.556 0.001 0.000 0.299 186 H C 1.435 176.688 175.328 -0.124 0.000 1.097 186 H CA 1.738 57.569 56.048 -0.362 0.000 1.311 186 H CB 0.545 30.264 29.762 -0.072 0.000 1.377 186 H HN 0.268 nan 8.280 nan 0.000 0.504 187 Q N 0.030 119.801 119.800 -0.047 0.000 2.224 187 Q HA -0.035 4.306 4.340 0.001 0.000 0.203 187 Q C 0.994 176.970 176.000 -0.040 0.000 0.970 187 Q CA 0.841 56.633 55.803 -0.019 0.000 0.865 187 Q CB 0.027 28.784 28.738 0.030 0.000 0.922 187 Q HN 0.589 nan 8.270 nan 0.000 0.445 188 N N 0.908 119.570 118.700 -0.063 0.000 2.235 188 N HA -0.020 4.720 4.740 0.001 0.000 0.209 188 N C -0.731 174.776 175.510 -0.006 0.000 1.122 188 N CA 0.088 53.122 53.050 -0.027 0.000 0.845 188 N CB 0.665 39.145 38.487 -0.012 0.000 1.004 188 N HN 0.069 nan 8.380 nan 0.000 0.499 189 D N 0.258 120.642 120.400 -0.028 0.000 2.772 189 D HA -0.173 4.468 4.640 0.001 0.000 0.233 189 D C 0.999 177.432 176.300 0.221 0.000 1.143 189 D CA 1.165 55.227 54.000 0.103 0.000 0.700 189 D CB -1.563 39.309 40.800 0.121 0.000 1.076 189 D HN 0.494 nan 8.370 nan 0.000 0.430 190 G N -0.720 108.139 108.800 0.098 0.000 2.212 190 G HA2 -0.313 3.648 3.960 0.001 0.000 0.267 190 G HA3 -0.313 3.648 3.960 0.001 0.000 0.267 190 G C 1.381 176.406 174.900 0.209 0.000 1.002 190 G CA 1.191 46.444 45.100 0.253 0.000 0.729 190 G HN 1.011 nan 8.290 nan 0.000 0.517 191 A N -0.283 122.613 122.820 0.126 0.000 1.972 191 A HA 0.106 4.426 4.320 0.001 0.000 0.219 191 A C 2.561 180.195 177.584 0.084 0.000 1.169 191 A CA 2.668 54.764 52.037 0.098 0.000 0.635 191 A CB -0.707 18.332 19.000 0.066 0.000 0.810 191 A HN 1.414 nan 8.150 nan 0.000 0.446 192 T N -3.037 111.561 114.554 0.074 0.000 3.088 192 T HA 0.064 4.415 4.350 0.001 0.000 0.259 192 T C 1.365 176.112 174.700 0.079 0.000 1.122 192 T CA 1.160 63.297 62.100 0.062 0.000 1.095 192 T CB -0.004 68.891 68.868 0.044 0.000 0.930 192 T HN 0.607 nan 8.240 nan 0.000 0.508 193 Q N 0.348 120.217 119.800 0.116 0.000 2.189 193 Q HA 0.526 4.867 4.340 0.001 0.000 0.223 193 Q C 0.605 176.693 176.000 0.147 0.000 0.828 193 Q CA -0.294 55.591 55.803 0.137 0.000 0.967 193 Q CB 0.803 29.656 28.738 0.191 0.000 1.139 193 Q HN 0.567 nan 8.270 nan 0.000 0.497 194 A N 0.720 123.622 122.820 0.137 0.000 2.401 194 A HA 0.267 4.587 4.320 0.001 0.000 0.259 194 A C 0.665 178.294 177.584 0.075 0.000 1.103 194 A CA -0.194 51.911 52.037 0.113 0.000 0.789 194 A CB 0.302 19.365 19.000 0.105 0.000 1.035 194 A HN 0.366 nan 8.150 nan 0.000 0.491 195 L N 1.157 122.415 121.223 0.060 0.000 2.209 195 L HA 0.282 4.623 4.340 0.001 0.000 0.207 195 L C 1.124 178.017 176.870 0.037 0.000 1.094 195 L CA 1.206 56.077 54.840 0.051 0.000 0.790 195 L CB -0.312 41.781 42.059 0.056 0.000 0.932 195 L HN 0.822 nan 8.230 nan 0.000 0.447 196 A N -0.915 121.916 122.820 0.018 0.000 2.608 196 A HA 0.683 5.004 4.320 0.001 0.000 0.292 196 A C -0.937 176.631 177.584 -0.026 0.000 1.066 196 A CA -0.001 52.038 52.037 0.003 0.000 0.676 196 A CB 1.568 20.567 19.000 -0.001 0.000 1.277 196 A HN 0.007 nan 8.150 nan 0.000 0.413 197 S N -1.040 114.641 115.700 -0.032 0.000 2.567 197 S HA 0.756 5.227 4.470 0.001 0.000 0.270 197 S C -0.646 173.925 174.600 -0.049 0.000 1.152 197 S CA -0.194 57.980 58.200 -0.044 0.000 0.835 197 S CB 0.796 63.998 63.200 0.002 0.000 1.115 197 S HN 2.648 nan 8.310 nan 0.000 0.459 198 c N 0.712 119.279 118.600 -0.056 0.000 3.086 198 c HA 0.742 5.313 4.570 0.001 0.000 0.311 198 c C -0.978 173.118 174.090 0.010 0.000 1.260 198 c CA -0.464 55.846 56.329 -0.032 0.000 1.426 198 c CB 0.883 43.347 42.510 -0.078 0.000 1.826 198 c HN 1.073 nan 8.230 nan 0.000 0.474 199 Q N 2.106 121.925 119.800 0.033 0.000 2.360 199 Q HA 0.558 4.898 4.340 0.001 0.000 0.254 199 Q C -0.728 175.319 176.000 0.078 0.000 0.975 199 Q CA 0.005 55.841 55.803 0.056 0.000 0.912 199 Q CB 0.499 29.262 28.738 0.041 0.000 1.212 199 Q HN 0.676 nan 8.270 nan 0.000 0.452 200 R N 2.546 123.121 120.500 0.124 0.000 2.564 200 R HA 0.206 4.546 4.340 0.001 0.000 0.284 200 R C -1.423 174.972 176.300 0.158 0.000 1.031 200 R CA -0.807 55.391 56.100 0.163 0.000 0.904 200 R CB 1.548 31.978 30.300 0.218 0.000 1.199 200 R HN 0.599 nan 8.270 nan 0.000 0.443 201 D N 3.552 123.998 120.400 0.076 0.000 2.393 201 D HA 0.078 4.719 4.640 0.001 0.000 0.232 201 D C 0.548 176.834 176.300 -0.023 0.000 1.192 201 D CA -0.379 53.571 54.000 -0.082 0.000 0.882 201 D CB 0.244 41.029 40.800 -0.026 0.000 1.038 201 D HN 0.473 nan 8.370 nan 0.000 0.499 202 F N 1.567 121.594 119.950 0.129 0.000 2.693 202 F HA 0.384 4.912 4.527 0.001 0.000 0.303 202 F C 0.672 176.504 175.800 0.053 0.000 1.097 202 F CA -0.837 57.220 58.000 0.094 0.000 1.330 202 F CB -0.051 39.113 39.000 0.273 0.000 1.067 202 F HN -0.115 nan 8.300 nan 0.000 0.565 203 R N 1.411 121.844 120.500 -0.112 0.000 2.428 203 R HA 0.231 4.572 4.340 0.001 0.000 0.294 203 R C -0.053 176.230 176.300 -0.029 0.000 1.000 203 R CA -0.691 55.387 56.100 -0.036 0.000 0.960 203 R CB 0.400 30.627 30.300 -0.121 0.000 1.076 203 R HN 0.122 nan 8.270 nan 0.000 0.475 204 N N 1.642 120.333 118.700 -0.015 0.000 2.738 204 N HA -0.159 4.582 4.740 0.001 0.000 0.249 204 N C -1.155 174.327 175.510 -0.047 0.000 1.047 204 N CA 1.130 54.162 53.050 -0.029 0.000 0.707 204 N CB -0.533 37.943 38.487 -0.018 0.000 0.937 204 N HN 0.429 nan 8.380 nan 0.000 0.545 205 K N 0.343 120.692 120.400 -0.086 0.000 2.130 205 K HA 0.344 4.664 4.320 0.001 0.000 0.268 205 K C -1.043 175.461 176.600 -0.160 0.000 0.983 205 K CA -1.589 54.611 56.287 -0.146 0.000 0.893 205 K CB 0.969 33.312 32.500 -0.263 0.000 1.066 205 K HN -0.068 nan 8.250 nan 0.000 0.450 206 P HA -0.132 nan 4.420 nan 0.000 0.216 206 P C -0.176 176.805 177.300 -0.531 0.000 1.150 206 P CA 1.505 64.389 63.100 -0.360 0.000 0.837 206 P CB 0.155 31.616 31.700 -0.398 0.000 0.786 207 Y N -1.336 118.890 120.300 -0.123 0.000 2.587 207 Y HA 0.481 5.032 4.550 0.001 0.000 0.337 207 Y C -2.073 173.716 175.900 -0.185 0.000 1.065 207 Y CA -3.104 54.916 58.100 -0.134 0.000 1.126 207 Y CB -0.084 38.299 38.460 -0.128 0.000 1.279 207 Y HN -0.283 nan 8.280 nan 0.000 0.489 208 P HA 0.032 nan 4.420 nan 0.000 0.266 208 P C -0.776 176.364 177.300 -0.266 0.000 1.195 208 P CA 0.015 63.028 63.100 -0.144 0.000 0.768 208 P CB 0.471 32.106 31.700 -0.108 0.000 0.838 209 V N 5.033 124.667 119.914 -0.467 0.000 2.686 209 V HA 0.321 4.442 4.120 0.001 0.000 0.295 209 V C 0.784 176.455 176.094 -0.705 0.000 1.057 209 V CA -0.102 61.827 62.300 -0.619 0.000 1.012 209 V CB 0.621 31.965 31.823 -0.798 0.000 1.006 209 V HN 0.495 nan 8.190 nan 0.000 0.477 210 R N 2.521 122.764 120.500 -0.429 0.000 2.628 210 R HA 0.793 5.133 4.340 0.001 0.000 0.288 210 R C -1.001 175.338 176.300 0.066 0.000 0.980 210 R CA -0.604 55.372 56.100 -0.206 0.000 0.891 210 R CB 2.206 32.410 30.300 -0.160 0.000 1.188 210 R HN 0.760 nan 8.270 nan 0.000 0.450 211 A N 2.510 125.436 122.820 0.175 0.000 2.343 211 A HA 0.482 4.802 4.320 0.001 0.000 0.316 211 A C -0.892 176.795 177.584 0.172 0.000 1.104 211 A CA -0.715 51.488 52.037 0.278 0.000 0.768 211 A CB 1.203 20.433 19.000 0.383 0.000 1.213 211 A HN 0.679 nan 8.150 nan 0.000 0.456 212 K N 3.331 123.768 120.400 0.062 0.000 2.307 212 K HA 0.675 4.996 4.320 0.001 0.000 0.263 212 K C -1.529 175.038 176.600 -0.055 0.000 0.973 212 K CA -0.349 55.856 56.287 -0.136 0.000 0.846 212 K CB 0.707 32.850 32.500 -0.596 0.000 1.100 212 K HN 0.662 nan 8.250 nan 0.000 0.438 213 I N 3.772 124.365 120.570 0.039 0.000 2.389 213 I HA 0.252 4.423 4.170 0.001 0.000 0.288 213 I C -0.654 175.576 176.117 0.188 0.000 0.999 213 I CA -0.808 60.574 61.300 0.136 0.000 1.129 213 I CB 2.168 40.320 38.000 0.254 0.000 1.288 213 I HN 0.554 nan 8.210 nan 0.000 0.444 214 T N 4.960 119.542 114.554 0.047 0.000 2.812 214 T HA 0.333 4.684 4.350 0.001 0.000 0.282 214 T C -1.100 173.468 174.700 -0.221 0.000 0.990 214 T CA -0.478 61.589 62.100 -0.056 0.000 0.960 214 T CB 1.120 69.938 68.868 -0.084 0.000 0.948 214 T HN 0.317 nan 8.240 nan 0.000 0.438 215 Y N 3.934 123.808 120.300 -0.709 0.000 2.356 215 Y HA 0.591 5.142 4.550 0.001 0.000 0.334 215 Y C -1.554 174.123 175.900 -0.372 0.000 0.958 215 Y CA -1.301 56.326 58.100 -0.788 0.000 1.196 215 Y CB 0.620 38.099 38.460 -1.635 0.000 1.137 215 Y HN 0.688 nan 8.280 nan 0.000 0.485 216 Y N 5.016 124.857 120.300 -0.765 0.000 2.401 216 Y HA 0.252 4.802 4.550 0.001 0.000 0.330 216 Y C -0.440 175.179 175.900 -0.468 0.000 1.071 216 Y CA -1.385 56.429 58.100 -0.477 0.000 1.049 216 Y CB 1.258 39.574 38.460 -0.241 0.000 1.239 216 Y HN 0.739 nan 8.280 nan 0.000 0.437 217 Q N 5.838 125.133 119.800 -0.842 0.000 2.423 217 Q HA -0.307 4.034 4.340 0.001 0.000 0.332 217 Q C 0.055 175.767 176.000 -0.479 0.000 1.355 217 Q CA 1.051 56.467 55.803 -0.644 0.000 0.947 217 Q CB -0.630 27.684 28.738 -0.708 0.000 1.189 217 Q HN 0.755 nan 8.270 nan 0.000 0.418 218 K N -3.683 116.355 120.400 -0.604 0.000 3.547 218 K HA -0.129 4.192 4.320 0.001 0.000 0.309 218 K C -0.313 176.053 176.600 -0.390 0.000 1.324 218 K CA 1.658 57.692 56.287 -0.422 0.000 0.988 218 K CB -2.053 30.360 32.500 -0.145 0.000 1.261 218 K HN 0.504 nan 8.250 nan 0.000 0.444 219 T N 1.424 115.687 114.554 -0.486 0.000 2.767 219 T HA 0.532 4.882 4.350 0.001 0.000 0.284 219 T C -0.119 174.441 174.700 -0.234 0.000 0.973 219 T CA -0.640 61.313 62.100 -0.245 0.000 0.996 219 T CB 1.369 70.153 68.868 -0.140 0.000 0.927 219 T HN 0.137 nan 8.240 nan 0.000 0.456 220 L N 4.351 125.553 121.223 -0.035 0.000 2.264 220 L HA 0.537 4.877 4.340 0.001 0.000 0.289 220 L C -0.192 176.698 176.870 0.034 0.000 1.044 220 L CA 0.199 55.063 54.840 0.038 0.000 0.807 220 L CB 0.987 43.135 42.059 0.148 0.000 1.192 220 L HN 0.587 nan 8.230 nan 0.000 0.425 221 T N 4.281 118.847 114.554 0.019 0.000 2.807 221 T HA 0.595 4.945 4.350 0.001 0.000 0.279 221 T C -0.752 173.949 174.700 0.002 0.000 0.993 221 T CA -0.467 61.660 62.100 0.045 0.000 0.970 221 T CB 1.664 70.572 68.868 0.067 0.000 0.950 221 T HN 0.279 nan 8.240 nan 0.000 0.441 222 V N 4.962 124.840 119.914 -0.060 0.000 2.417 222 V HA 0.543 4.664 4.120 0.001 0.000 0.291 222 V C -0.271 175.749 176.094 -0.123 0.000 1.024 222 V CA -0.745 61.504 62.300 -0.085 0.000 0.861 222 V CB 1.370 33.117 31.823 -0.127 0.000 0.985 222 V HN 0.793 nan 8.190 nan 0.000 0.436 223 M N 5.899 125.472 119.600 -0.046 0.000 2.465 223 M HA 0.627 5.107 4.480 0.001 0.000 0.316 223 M C -1.137 175.279 176.300 0.193 0.000 1.121 223 M CA -0.500 54.816 55.300 0.027 0.000 0.934 223 M CB 2.298 34.865 32.600 -0.055 0.000 1.692 223 M HN 0.324 nan 8.290 nan 0.000 0.444 224 I N 2.620 123.339 120.570 0.248 0.000 2.465 224 I HA 0.327 4.497 4.170 0.001 0.000 0.291 224 I C -0.213 176.019 176.117 0.192 0.000 1.014 224 I CA -0.515 60.940 61.300 0.259 0.000 1.093 224 I CB 1.730 39.845 38.000 0.192 0.000 1.267 224 I HN 0.631 nan 8.210 nan 0.000 0.431 225 N N 5.212 123.912 118.700 -0.001 0.000 2.485 225 N HA 0.155 4.896 4.740 0.001 0.000 0.243 225 N C 0.255 175.652 175.510 -0.188 0.000 0.987 225 N CA 0.082 52.986 53.050 -0.243 0.000 0.940 225 N CB 0.555 38.660 38.487 -0.638 0.000 1.122 225 N HN 0.582 nan 8.380 nan 0.000 0.509 226 N N 2.228 120.847 118.700 -0.134 0.000 2.521 226 N HA 0.010 4.751 4.740 0.001 0.000 0.188 226 N C 0.516 175.668 175.510 -0.596 0.000 1.146 226 N CA 0.400 53.298 53.050 -0.253 0.000 0.893 226 N CB 0.013 38.450 38.487 -0.083 0.000 0.975 226 N HN 0.806 nan 8.380 nan 0.000 0.451 227 G N 0.382 108.932 108.800 -0.417 0.000 2.176 227 G HA2 -0.261 3.700 3.960 0.001 0.000 0.252 227 G HA3 -0.261 3.700 3.960 0.001 0.000 0.252 227 G C 0.226 174.954 174.900 -0.288 0.000 1.024 227 G CA 0.005 44.911 45.100 -0.323 0.000 0.755 227 G HN 0.363 nan 8.290 nan 0.000 0.507 228 F N 0.043 120.045 119.950 0.086 0.000 2.664 228 F HA 0.361 4.888 4.527 0.001 0.000 0.296 228 F C 1.729 177.645 175.800 0.193 0.000 1.125 228 F CA 0.949 59.026 58.000 0.129 0.000 1.444 228 F CB 0.516 39.548 39.000 0.053 0.000 1.114 228 F HN 0.244 nan 8.300 nan 0.000 0.576 229 T N 0.907 115.561 114.554 0.168 0.000 2.887 229 T HA 0.298 4.649 4.350 0.001 0.000 0.288 229 T C -1.847 172.501 174.700 -0.586 0.000 1.021 229 T CA -2.175 59.874 62.100 -0.086 0.000 1.000 229 T CB 1.758 70.597 68.868 -0.048 0.000 1.034 229 T HN -0.255 nan 8.240 nan 0.000 0.467 230 P HA 0.020 nan 4.420 nan 0.000 0.226 230 P C 0.123 177.168 177.300 -0.425 0.000 1.153 230 P CA 0.417 63.014 63.100 -0.838 0.000 0.777 230 P CB 0.109 31.497 31.700 -0.520 0.000 0.794 231 D N 1.288 121.510 120.400 -0.297 0.000 2.339 231 D HA 0.007 4.648 4.640 0.001 0.000 0.256 231 D C 1.249 177.414 176.300 -0.225 0.000 1.214 231 D CA 0.003 53.880 54.000 -0.206 0.000 0.877 231 D CB 1.097 41.809 40.800 -0.145 0.000 1.111 231 D HN 0.160 nan 8.370 nan 0.000 0.478 232 K N 2.308 122.588 120.400 -0.199 0.000 2.432 232 K HA 0.018 4.338 4.320 0.001 0.000 0.196 232 K C 0.571 177.008 176.600 -0.272 0.000 1.038 232 K CA 0.700 56.856 56.287 -0.219 0.000 0.986 232 K CB 0.352 32.766 32.500 -0.144 0.000 0.782 232 K HN 0.066 nan 8.250 nan 0.000 0.485 233 N N 1.241 119.820 118.700 -0.201 0.000 2.238 233 N HA -0.012 4.729 4.740 0.001 0.000 0.222 233 N C -0.788 174.639 175.510 -0.138 0.000 1.133 233 N CA 0.108 53.082 53.050 -0.126 0.000 0.854 233 N CB 0.536 39.021 38.487 -0.003 0.000 1.041 233 N HN 0.239 nan 8.380 nan 0.000 0.510 234 D N 0.841 121.090 120.400 -0.252 0.000 2.608 234 D HA 0.002 4.642 4.640 0.001 0.000 0.224 234 D C -0.668 175.535 176.300 -0.161 0.000 1.123 234 D CA -0.091 53.823 54.000 -0.143 0.000 1.030 234 D CB -0.234 40.497 40.800 -0.114 0.000 1.093 234 D HN 0.081 nan 8.370 nan 0.000 0.497 235 Y N 0.686 120.983 120.300 -0.004 0.000 2.308 235 Y HA 0.404 4.954 4.550 0.001 0.000 0.329 235 Y C 1.123 177.048 175.900 0.041 0.000 1.111 235 Y CA -0.383 57.723 58.100 0.011 0.000 1.179 235 Y CB 1.143 39.602 38.460 -0.002 0.000 1.201 235 Y HN 0.213 nan 8.280 nan 0.000 0.483 236 E N 3.654 123.997 120.200 0.239 0.000 2.222 236 E HA 0.443 4.793 4.350 0.001 0.000 0.267 236 E C -1.342 175.379 176.600 0.203 0.000 0.884 236 E CA -1.056 55.461 56.400 0.195 0.000 0.764 236 E CB 1.280 31.072 29.700 0.152 0.000 1.169 236 E HN 0.534 nan 8.360 nan 0.000 0.413 237 F N 2.001 121.993 119.950 0.070 0.000 2.607 237 F HA 0.285 4.813 4.527 0.001 0.000 0.374 237 F C 1.301 177.133 175.800 0.053 0.000 1.104 237 F CA 0.581 58.608 58.000 0.046 0.000 1.296 237 F CB 0.899 39.913 39.000 0.023 0.000 1.085 237 F HN 0.654 nan 8.300 nan 0.000 0.584 238 c N 5.019 123.096 118.600 -0.873 0.000 2.605 238 c HA 0.857 5.427 4.570 0.001 0.000 0.364 238 c C 0.420 173.929 174.090 -0.967 0.000 1.656 238 c CA 0.693 56.635 56.329 -0.645 0.000 2.400 238 c CB -0.461 41.876 42.510 -0.289 0.000 2.132 238 c HN 1.101 nan 8.230 nan 0.000 0.668 239 A N 0.612 122.817 122.820 -1.025 0.000 2.609 239 A HA 0.752 5.073 4.320 0.001 0.000 0.291 239 A C -1.422 176.005 177.584 -0.262 0.000 1.096 239 A CA -0.426 51.269 52.037 -0.569 0.000 0.684 239 A CB 1.089 19.939 19.000 -0.250 0.000 1.282 239 A HN 0.582 nan 8.150 nan 0.000 0.412 240 K N 0.632 121.073 120.400 0.068 0.000 2.525 240 K HA 0.642 4.963 4.320 0.001 0.000 0.254 240 K C -2.096 174.566 176.600 0.103 0.000 0.934 240 K CA -0.498 55.891 56.287 0.171 0.000 0.802 240 K CB 2.268 34.989 32.500 0.368 0.000 1.295 240 K HN 0.565 nan 8.250 nan 0.000 0.433 241 V N 2.016 121.975 119.914 0.074 0.000 2.376 241 V HA 0.408 4.529 4.120 0.001 0.000 0.287 241 V C 0.077 176.200 176.094 0.049 0.000 1.015 241 V CA -0.704 61.635 62.300 0.064 0.000 0.834 241 V CB 0.735 32.599 31.823 0.069 0.000 1.001 241 V HN 0.931 nan 8.190 nan 0.000 0.428 242 E N 3.080 123.302 120.200 0.036 0.000 2.343 242 E HA 0.351 4.701 4.350 0.001 0.000 0.269 242 E C 0.725 177.333 176.600 0.012 0.000 1.047 242 E CA -0.394 56.010 56.400 0.007 0.000 0.874 242 E CB 0.138 29.839 29.700 0.001 0.000 1.033 242 E HN 0.812 nan 8.360 nan 0.000 0.409 243 N N -0.086 118.607 118.700 -0.011 0.000 2.727 243 N HA -0.169 4.571 4.740 0.001 0.000 0.249 243 N C -0.002 175.541 175.510 0.055 0.000 1.048 243 N CA 1.103 54.156 53.050 0.006 0.000 0.714 243 N CB -1.133 37.357 38.487 0.004 0.000 0.959 243 N HN 0.803 nan 8.380 nan 0.000 0.544 244 M N 0.837 120.496 119.600 0.098 0.000 2.211 244 M HA 0.213 4.694 4.480 0.001 0.000 0.356 244 M C 0.438 176.864 176.300 0.210 0.000 1.216 244 M CA -0.438 54.956 55.300 0.156 0.000 1.134 244 M CB 1.137 33.853 32.600 0.194 0.000 1.564 244 M HN 0.055 nan 8.290 nan 0.000 0.463 245 V N 6.856 126.862 119.914 0.152 0.000 2.472 245 V HA 0.771 4.891 4.120 0.001 0.000 0.290 245 V C -0.708 175.460 176.094 0.123 0.000 1.037 245 V CA -0.478 61.906 62.300 0.140 0.000 0.908 245 V CB 1.253 33.135 31.823 0.098 0.000 0.985 245 V HN 0.910 nan 8.190 nan 0.000 0.454 246 I N 2.266 122.892 120.570 0.093 0.000 3.095 246 I HA 0.800 4.970 4.170 0.001 0.000 0.310 246 I C -2.747 173.449 176.117 0.133 0.000 1.196 246 I CA -2.540 58.833 61.300 0.120 0.000 0.985 246 I CB 1.728 39.787 38.000 0.098 0.000 1.250 246 I HN 0.415 nan 8.210 nan 0.000 0.446 247 P HA 0.151 nan 4.420 nan 0.000 0.269 247 P C 0.757 178.146 177.300 0.149 0.000 1.215 247 P CA -0.239 62.917 63.100 0.093 0.000 0.780 247 P CB 0.568 32.264 31.700 -0.008 0.000 0.898 248 T N -2.125 112.479 114.554 0.084 0.000 3.035 248 T HA -0.029 4.322 4.350 0.001 0.000 0.268 248 T C 0.510 175.254 174.700 0.072 0.000 1.109 248 T CA 0.778 62.931 62.100 0.088 0.000 1.119 248 T CB -0.162 68.736 68.868 0.050 0.000 0.900 248 T HN 0.443 nan 8.240 nan 0.000 0.503 249 Q N -0.354 119.455 119.800 0.014 0.000 2.315 249 Q HA 0.642 4.983 4.340 0.001 0.000 0.273 249 Q C -0.813 175.041 176.000 -0.245 0.000 1.053 249 Q CA -0.818 54.929 55.803 -0.092 0.000 0.817 249 Q CB 2.499 31.158 28.738 -0.132 0.000 1.326 249 Q HN 0.497 nan 8.270 nan 0.000 0.423 250 G N 0.829 109.380 108.800 -0.415 0.000 2.623 250 G HA2 0.333 4.293 3.960 0.001 0.000 0.290 250 G HA3 0.333 4.293 3.960 0.001 0.000 0.290 250 G C -1.624 172.874 174.900 -0.670 0.000 1.437 250 G CA -0.575 44.078 45.100 -0.746 0.000 0.798 250 G HN 0.498 nan 8.290 nan 0.000 0.488 251 H N -0.235 118.579 119.070 -0.427 0.000 2.511 251 H HA 0.415 4.972 4.556 0.001 0.000 0.346 251 H C -0.544 174.666 175.328 -0.196 0.000 1.128 251 H CA 0.252 56.184 56.048 -0.194 0.000 1.342 251 H CB 1.481 31.265 29.762 0.037 0.000 1.470 251 H HN 0.195 nan 8.280 nan 0.000 0.546 252 F N 0.262 120.281 119.950 0.115 0.000 2.379 252 F HA 0.468 4.996 4.527 0.001 0.000 0.332 252 F C 1.040 176.769 175.800 -0.119 0.000 1.096 252 F CA -0.032 58.000 58.000 0.055 0.000 1.105 252 F CB 1.726 40.697 39.000 -0.049 0.000 1.189 252 F HN 0.568 nan 8.300 nan 0.000 0.515 253 G N 1.774 110.537 108.800 -0.061 0.000 2.677 253 G HA2 0.642 4.603 3.960 0.001 0.000 0.291 253 G HA3 0.642 4.603 3.960 0.001 0.000 0.291 253 G C -2.234 172.557 174.900 -0.181 0.000 1.435 253 G CA -0.650 43.989 45.100 -0.768 0.000 0.826 253 G HN 0.725 nan 8.290 nan 0.000 0.491 254 I N 0.573 121.013 120.570 -0.217 0.000 2.656 254 I HA 0.737 4.907 4.170 0.001 0.000 0.292 254 I C -0.478 175.651 176.117 0.020 0.000 1.144 254 I CA -0.590 60.737 61.300 0.046 0.000 1.038 254 I CB 2.198 40.302 38.000 0.172 0.000 1.244 254 I HN 0.852 nan 8.210 nan 0.000 0.420 255 S N 5.518 121.292 115.700 0.123 0.000 2.607 255 S HA 1.010 5.480 4.470 0.001 0.000 0.273 255 S C -1.022 173.628 174.600 0.083 0.000 1.148 255 S CA -0.316 57.982 58.200 0.163 0.000 0.833 255 S CB 2.040 65.458 63.200 0.364 0.000 1.130 255 S HN 1.156 nan 8.310 nan 0.000 0.470 256 A N 0.246 123.092 122.820 0.043 0.000 2.602 256 A HA 1.036 5.356 4.320 0.001 0.000 0.290 256 A C -0.848 176.682 177.584 -0.089 0.000 1.114 256 A CA -0.530 51.458 52.037 -0.082 0.000 0.683 256 A CB 0.919 19.745 19.000 -0.290 0.000 1.281 256 A HN 2.275 nan 8.150 nan 0.000 0.416 257 A N -0.292 122.421 122.820 -0.179 0.000 2.606 257 A HA 0.920 5.240 4.320 0.001 0.000 0.293 257 A C -0.306 177.210 177.584 -0.113 0.000 1.082 257 A CA 0.167 52.137 52.037 -0.112 0.000 0.685 257 A CB 1.133 20.091 19.000 -0.070 0.000 1.284 257 A HN 2.205 nan 8.150 nan 0.000 0.408 258 T N -1.132 113.405 114.554 -0.028 0.000 2.932 258 T HA 0.825 5.176 4.350 0.001 0.000 0.289 258 T C 0.486 175.184 174.700 -0.003 0.000 1.039 258 T CA 0.091 62.219 62.100 0.046 0.000 1.024 258 T CB 1.751 70.668 68.868 0.083 0.000 1.090 258 T HN 1.586 nan 8.240 nan 0.000 0.496 259 G N 0.169 108.960 108.800 -0.016 0.000 3.414 259 G HA2 0.548 4.508 3.960 0.001 0.000 0.189 259 G HA3 0.548 4.508 3.960 0.001 0.000 0.189 259 G C 1.110 175.970 174.900 -0.067 0.000 1.329 259 G CA -0.054 45.003 45.100 -0.071 0.000 0.851 259 G HN 0.990 nan 8.290 nan 0.000 0.671 260 G N -0.231 108.501 108.800 -0.113 0.000 2.404 260 G HA2 0.122 4.083 3.960 0.001 0.000 0.215 260 G HA3 0.122 4.083 3.960 0.001 0.000 0.215 260 G C 0.743 175.613 174.900 -0.050 0.000 1.174 260 G CA 0.287 45.338 45.100 -0.081 0.000 0.780 260 G HN 0.320 nan 8.290 nan 0.000 0.537 261 L N 0.644 121.827 121.223 -0.068 0.000 2.399 261 L HA 0.643 4.984 4.340 0.001 0.000 0.266 261 L C 0.053 176.943 176.870 0.034 0.000 1.114 261 L CA -0.667 54.173 54.840 -0.001 0.000 0.804 261 L CB 1.873 43.949 42.059 0.028 0.000 1.146 261 L HN 0.145 nan 8.230 nan 0.000 0.451 262 A N 1.623 124.481 122.820 0.063 0.000 2.375 262 A HA 0.590 4.910 4.320 0.001 0.000 0.295 262 A C -1.419 176.225 177.584 0.099 0.000 1.066 262 A CA -0.728 51.369 52.037 0.100 0.000 0.722 262 A CB 0.912 19.956 19.000 0.074 0.000 1.206 262 A HN 0.597 nan 8.150 nan 0.000 0.435 263 D N 1.117 121.596 120.400 0.132 0.000 2.268 263 D HA 0.314 4.955 4.640 0.001 0.000 0.249 263 D C -0.709 175.605 176.300 0.025 0.000 1.008 263 D CA -0.063 53.935 54.000 -0.002 0.000 0.939 263 D CB 1.297 41.977 40.800 -0.201 0.000 1.170 263 D HN 0.485 nan 8.370 nan 0.000 0.468 264 D N 0.825 121.213 120.400 -0.020 0.000 2.348 264 D HA 0.089 4.730 4.640 0.001 0.000 0.253 264 D C -0.110 176.157 176.300 -0.054 0.000 1.161 264 D CA 0.343 54.363 54.000 0.033 0.000 0.876 264 D CB 0.606 41.420 40.800 0.024 0.000 1.160 264 D HN 0.276 nan 8.370 nan 0.000 0.459 265 H N 2.273 121.385 119.070 0.071 0.000 2.638 265 H HA 0.255 4.811 4.556 0.001 0.000 0.317 265 H C -0.768 174.591 175.328 0.051 0.000 1.006 265 H CA -0.701 55.389 56.048 0.071 0.000 1.222 265 H CB 1.318 31.110 29.762 0.050 0.000 1.419 265 H HN 0.259 nan 8.280 nan 0.000 0.489 266 D N 2.757 123.249 120.400 0.153 0.000 2.375 266 D HA 0.160 4.800 4.640 0.001 0.000 0.247 266 D C -0.408 175.981 176.300 0.149 0.000 1.061 266 D CA -0.543 53.525 54.000 0.114 0.000 0.834 266 D CB 3.435 44.281 40.800 0.077 0.000 1.247 266 D HN 0.208 nan 8.370 nan 0.000 0.489 267 V N 3.217 123.210 119.914 0.133 0.000 2.370 267 V HA 0.142 4.263 4.120 0.001 0.000 0.283 267 V C 0.310 176.522 176.094 0.196 0.000 1.023 267 V CA -0.329 62.087 62.300 0.193 0.000 0.857 267 V CB 1.219 33.180 31.823 0.231 0.000 0.985 267 V HN 0.429 nan 8.190 nan 0.000 0.443 268 L N 5.416 126.738 121.223 0.164 0.000 2.249 268 L HA 0.355 4.695 4.340 0.001 0.000 0.207 268 L C 0.903 177.883 176.870 0.184 0.000 1.090 268 L CA 1.350 56.271 54.840 0.135 0.000 0.802 268 L CB -0.048 42.050 42.059 0.065 0.000 0.947 268 L HN 0.917 nan 8.230 nan 0.000 0.453 269 S N -2.265 113.506 115.700 0.119 0.000 2.552 269 S HA 0.545 5.015 4.470 0.001 0.000 0.272 269 S C -1.270 173.138 174.600 -0.321 0.000 1.150 269 S CA -0.728 57.436 58.200 -0.061 0.000 0.849 269 S CB 1.574 64.770 63.200 -0.006 0.000 1.113 269 S HN -0.096 nan 8.310 nan 0.000 0.458 270 F N 1.932 121.324 119.950 -0.931 0.000 2.612 270 F HA 0.671 5.199 4.527 0.001 0.000 0.332 270 F C -1.752 173.816 175.800 -0.387 0.000 1.167 270 F CA -0.975 56.586 58.000 -0.731 0.000 0.970 270 F CB 1.036 39.309 39.000 -1.213 0.000 1.234 270 F HN 0.687 nan 8.300 nan 0.000 0.453 271 L N 5.890 127.105 121.223 -0.014 0.000 2.343 271 L HA 0.562 4.903 4.340 0.001 0.000 0.278 271 L C -0.280 176.671 176.870 0.135 0.000 0.996 271 L CA -0.562 54.378 54.840 0.167 0.000 0.831 271 L CB 2.009 44.196 42.059 0.214 0.000 1.232 271 L HN 0.467 nan 8.230 nan 0.000 0.413 272 T N 2.352 116.939 114.554 0.055 0.000 2.867 272 T HA 0.698 5.048 4.350 0.001 0.000 0.282 272 T C -0.725 173.796 174.700 -0.298 0.000 1.000 272 T CA -0.239 61.840 62.100 -0.035 0.000 1.042 272 T CB 1.059 69.919 68.868 -0.014 0.000 0.973 272 T HN 0.115 nan 8.240 nan 0.000 0.465 273 F N 1.272 121.258 119.950 0.060 0.000 2.565 273 F HA 0.455 4.983 4.527 0.001 0.000 0.313 273 F C 0.184 175.934 175.800 -0.084 0.000 1.091 273 F CA -1.048 56.971 58.000 0.032 0.000 0.915 273 F CB 2.186 41.235 39.000 0.082 0.000 1.208 273 F HN 0.373 nan 8.300 nan 0.000 0.453 274 Q N 3.847 123.598 119.800 -0.082 0.000 2.271 274 Q HA 0.659 4.999 4.340 0.001 0.000 0.258 274 Q C -1.723 174.277 176.000 -0.000 0.000 0.936 274 Q CA -0.586 55.077 55.803 -0.233 0.000 0.909 274 Q CB 1.337 29.655 28.738 -0.699 0.000 1.253 274 Q HN 0.737 nan 8.270 nan 0.000 0.440 275 L N 2.815 124.082 121.223 0.074 0.000 2.317 275 L HA 0.573 4.914 4.340 0.001 0.000 0.281 275 L C -0.273 176.625 176.870 0.046 0.000 1.024 275 L CA -0.772 54.126 54.840 0.096 0.000 0.810 275 L CB 1.984 44.115 42.059 0.120 0.000 1.240 275 L HN 0.648 nan 8.230 nan 0.000 0.427 276 T N 1.333 115.853 114.554 -0.057 0.000 2.885 276 T HA 0.495 4.845 4.350 0.001 0.000 0.285 276 T C -0.435 174.155 174.700 -0.184 0.000 1.019 276 T CA -0.411 61.596 62.100 -0.154 0.000 1.010 276 T CB 2.133 70.790 68.868 -0.353 0.000 1.022 276 T HN 0.808 nan 8.240 nan 0.000 0.466 277 E N 0.000 120.137 120.200 -0.106 0.000 2.725 277 E HA 0.000 4.351 4.350 0.001 0.000 0.291 277 E CA 0.000 56.352 56.400 -0.080 0.000 0.976 277 E CB 0.000 29.635 29.700 -0.108 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440