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 1zdf_1_A DATA FIRST_RESID 0 DATA SEQUENCE MTDQAFVTLT TNDAYAKGAL VLGSSLKQHR TSRRLAVLTT PQVSDTMRKA DATA SEQUENCE LEIVFDEVIT VDILDSGDSA HLTLMKRPEL GVTLTKLHCW SLTQYSKCVF DATA SEQUENCE MDADTLVLAN IDDLFEREEL SAAPDPGWPD CFNSGVFVYQ PSVETYNQLL DATA SEQUENCE HVASEQGSFD GGSQGLLNTF FNSWATTDIR KHLPFIYNLS SISIYSYLPA DATA SEQUENCE FKAFGANAKV VHFLGQTKPW NYTYDTKTKS VRSXXXXXXM THPQFLNVWW DATA SEQUENCE DIFTTSVVPL LQQF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.226 176.300 -0.124 0.000 1.140 0 M CA 0.000 55.206 55.300 -0.157 0.000 0.988 0 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 1 T N 0.958 115.477 114.554 -0.058 0.000 2.985 1 T HA -0.026 4.324 4.350 0.000 0.000 0.266 1 T C 0.862 175.596 174.700 0.056 0.000 1.076 1 T CA 1.782 63.880 62.100 -0.002 0.000 1.135 1 T CB -0.341 68.530 68.868 0.006 0.000 0.890 1 T HN 0.673 nan 8.240 nan 0.000 0.480 2 D N 0.011 120.423 120.400 0.021 0.000 2.340 2 D HA 0.062 4.702 4.640 0.000 0.000 0.217 2 D C 0.454 176.802 176.300 0.081 0.000 1.081 2 D CA -0.086 53.969 54.000 0.091 0.000 0.842 2 D CB 0.051 40.868 40.800 0.029 0.000 0.934 2 D HN 0.438 nan 8.370 nan 0.000 0.511 3 Q N -0.047 119.679 119.800 -0.123 0.000 2.365 3 Q HA 0.726 5.066 4.340 0.000 0.000 0.269 3 Q C -1.118 174.562 176.000 -0.533 0.000 1.061 3 Q CA -0.923 54.661 55.803 -0.365 0.000 0.816 3 Q CB 2.740 31.060 28.738 -0.697 0.000 1.325 3 Q HN 0.216 nan 8.270 nan 0.000 0.446 4 A N 1.543 124.035 122.820 -0.547 0.000 2.609 4 A HA 0.747 5.068 4.320 0.000 0.000 0.291 4 A C -1.876 175.562 177.584 -0.243 0.000 1.096 4 A CA -0.615 51.120 52.037 -0.504 0.000 0.684 4 A CB 1.012 19.379 19.000 -1.055 0.000 1.282 4 A HN 0.599 nan 8.150 nan 0.000 0.412 5 F N 0.539 120.467 119.950 -0.038 0.000 2.404 5 F HA 0.579 5.106 4.527 0.000 0.000 0.339 5 F C 0.122 175.880 175.800 -0.069 0.000 1.105 5 F CA -0.153 57.837 58.000 -0.016 0.000 1.087 5 F CB 2.129 41.140 39.000 0.017 0.000 1.143 5 F HN 0.291 nan 8.300 nan 0.000 0.491 6 V N 2.535 122.472 119.914 0.038 0.000 2.588 6 V HA 0.551 4.671 4.120 0.000 0.000 0.304 6 V C -0.182 175.693 176.094 -0.365 0.000 1.042 6 V CA -0.556 61.721 62.300 -0.038 0.000 0.877 6 V CB 1.820 33.705 31.823 0.104 0.000 0.996 6 V HN 0.852 nan 8.190 nan 0.000 0.425 7 T N 3.664 118.041 114.554 -0.295 0.000 2.773 7 T HA 0.888 5.238 4.350 0.000 0.000 0.278 7 T C -1.704 172.872 174.700 -0.206 0.000 1.011 7 T CA -0.472 61.355 62.100 -0.456 0.000 1.014 7 T CB 1.669 70.415 68.868 -0.202 0.000 1.293 7 T HN 0.610 nan 8.240 nan 0.000 0.554 8 L N 0.994 122.172 121.223 -0.075 0.000 2.472 8 L HA 0.798 5.139 4.340 0.000 0.000 0.260 8 L C -1.259 175.629 176.870 0.030 0.000 0.963 8 L CA -0.045 54.825 54.840 0.051 0.000 0.829 8 L CB 2.367 44.579 42.059 0.255 0.000 1.348 8 L HN 0.677 nan 8.230 nan 0.000 0.408 9 T N 0.982 115.533 114.554 -0.006 0.000 3.109 9 T HA 0.427 4.778 4.350 0.000 0.000 0.311 9 T C 0.389 175.080 174.700 -0.014 0.000 1.011 9 T CA 0.319 62.423 62.100 0.007 0.000 1.026 9 T CB 0.937 69.809 68.868 0.006 0.000 1.047 9 T HN 0.920 nan 8.240 nan 0.000 0.448 10 T N 1.294 115.836 114.554 -0.020 0.000 3.022 10 T HA 0.274 4.624 4.350 0.000 0.000 0.250 10 T C 0.581 175.285 174.700 0.007 0.000 1.060 10 T CA 0.097 62.186 62.100 -0.018 0.000 1.013 10 T CB -0.176 68.670 68.868 -0.036 0.000 0.982 10 T HN 0.681 nan 8.240 nan 0.000 0.508 11 N N -0.204 118.521 118.700 0.041 0.000 2.902 11 N HA 0.365 5.105 4.740 0.000 0.000 0.268 11 N C -0.533 174.989 175.510 0.021 0.000 1.450 11 N CA -0.751 52.328 53.050 0.048 0.000 0.819 11 N CB 0.472 39.016 38.487 0.095 0.000 1.540 11 N HN -0.275 nan 8.380 nan 0.000 0.545 12 D N -0.442 119.953 120.400 -0.009 0.000 2.224 12 D HA 0.046 4.686 4.640 0.000 0.000 0.205 12 D C 1.629 177.833 176.300 -0.160 0.000 0.965 12 D CA 1.455 55.422 54.000 -0.056 0.000 0.852 12 D CB -0.450 40.330 40.800 -0.033 0.000 0.947 12 D HN 0.646 nan 8.370 nan 0.000 0.494 13 A N 0.259 122.959 122.820 -0.200 0.000 1.855 13 A HA -0.192 4.128 4.320 0.000 0.000 0.215 13 A C 1.909 178.854 177.584 -1.065 0.000 1.191 13 A CA 1.048 52.738 52.037 -0.579 0.000 0.613 13 A CB -1.101 17.700 19.000 -0.331 0.000 0.829 13 A HN 0.226 nan 8.150 nan 0.000 0.442 14 Y N -0.041 119.935 120.300 -0.540 0.000 2.497 14 Y HA 0.036 4.587 4.550 0.000 0.000 0.292 14 Y C 2.719 178.418 175.900 -0.334 0.000 1.137 14 Y CA 0.530 58.358 58.100 -0.453 0.000 1.285 14 Y CB -0.300 38.127 38.460 -0.055 0.000 0.991 14 Y HN 0.349 nan 8.280 nan 0.000 0.556 15 A N 0.272 123.001 122.820 -0.151 0.000 1.969 15 A HA -0.184 4.136 4.320 0.000 0.000 0.218 15 A C 2.164 179.693 177.584 -0.092 0.000 1.169 15 A CA 1.464 53.451 52.037 -0.083 0.000 0.635 15 A CB -0.353 18.609 19.000 -0.063 0.000 0.810 15 A HN 0.387 nan 8.150 nan 0.000 0.445 16 K N -0.636 119.627 120.400 -0.229 0.000 2.057 16 K HA -0.087 4.234 4.320 0.000 0.000 0.207 16 K C 2.155 178.734 176.600 -0.034 0.000 1.049 16 K CA 1.136 57.358 56.287 -0.109 0.000 0.931 16 K CB -0.462 31.874 32.500 -0.273 0.000 0.714 16 K HN 0.443 nan 8.250 nan 0.000 0.440 17 G N 1.335 110.047 108.800 -0.147 0.000 2.418 17 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 17 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 17 G C 1.668 176.716 174.900 0.246 0.000 1.158 17 G CA 0.977 46.270 45.100 0.321 0.000 0.771 17 G HN 0.353 nan 8.290 nan 0.000 0.545 18 A N 0.542 123.453 122.820 0.152 0.000 1.908 18 A HA 0.064 4.384 4.320 0.000 0.000 0.218 18 A C 2.445 180.197 177.584 0.281 0.000 1.181 18 A CA 1.354 53.513 52.037 0.203 0.000 0.627 18 A CB -0.416 18.636 19.000 0.087 0.000 0.818 18 A HN 0.362 nan 8.150 nan 0.000 0.445 19 L N -0.754 120.575 121.223 0.177 0.000 2.093 19 L HA -0.146 4.194 4.340 0.000 0.000 0.208 19 L C 2.510 179.366 176.870 -0.025 0.000 1.085 19 L CA 0.933 55.844 54.840 0.118 0.000 0.755 19 L CB -0.447 41.656 42.059 0.074 0.000 0.904 19 L HN 0.251 nan 8.230 nan 0.000 0.435 20 V N -0.242 119.617 119.914 -0.092 0.000 2.307 20 V HA -0.267 3.854 4.120 0.000 0.000 0.245 20 V C 2.344 178.355 176.094 -0.138 0.000 1.045 20 V CA 1.519 63.655 62.300 -0.273 0.000 1.024 20 V CB -0.337 31.031 31.823 -0.759 0.000 0.651 20 V HN 0.318 nan 8.190 nan 0.000 0.449 21 L N 1.454 122.680 121.223 0.004 0.000 2.012 21 L HA -0.078 4.262 4.340 0.000 0.000 0.210 21 L C 2.329 179.150 176.870 -0.082 0.000 1.073 21 L CA 2.619 57.476 54.840 0.028 0.000 0.748 21 L CB -1.367 40.764 42.059 0.120 0.000 0.891 21 L HN 0.270 nan 8.230 nan 0.000 0.431 22 G N -1.605 107.124 108.800 -0.119 0.000 2.418 22 G HA2 -0.252 3.709 3.960 0.000 0.000 0.217 22 G HA3 -0.252 3.709 3.960 0.000 0.000 0.217 22 G C 1.545 176.234 174.900 -0.352 0.000 1.158 22 G CA 0.916 45.748 45.100 -0.446 0.000 0.771 22 G HN 0.508 nan 8.290 nan 0.000 0.545 23 S N 1.112 116.663 115.700 -0.248 0.000 2.368 23 S HA -0.168 4.303 4.470 0.000 0.000 0.225 23 S C 2.764 177.262 174.600 -0.170 0.000 1.030 23 S CA 1.716 59.793 58.200 -0.204 0.000 0.999 23 S CB -0.366 62.726 63.200 -0.180 0.000 0.844 23 S HN 0.673 nan 8.310 nan 0.000 0.459 24 S N 2.052 117.674 115.700 -0.130 0.000 2.399 24 S HA 0.015 4.485 4.470 0.000 0.000 0.231 24 S C 1.803 176.393 174.600 -0.017 0.000 1.022 24 S CA 0.781 58.956 58.200 -0.040 0.000 0.983 24 S CB -0.678 62.537 63.200 0.024 0.000 0.803 24 S HN 0.409 nan 8.310 nan 0.000 0.480 25 L N 0.895 122.032 121.223 -0.143 0.000 2.093 25 L HA -0.003 4.338 4.340 0.000 0.000 0.208 25 L C 2.819 179.600 176.870 -0.149 0.000 1.085 25 L CA 1.276 55.990 54.840 -0.210 0.000 0.755 25 L CB -0.349 41.470 42.059 -0.399 0.000 0.904 25 L HN 0.302 nan 8.230 nan 0.000 0.435 26 K N -0.336 119.962 120.400 -0.169 0.000 2.103 26 K HA -0.214 4.106 4.320 0.000 0.000 0.204 26 K C 2.053 178.570 176.600 -0.138 0.000 1.052 26 K CA 1.093 57.294 56.287 -0.143 0.000 0.945 26 K CB -0.123 32.281 32.500 -0.160 0.000 0.722 26 K HN 0.324 nan 8.250 nan 0.000 0.443 27 Q N 0.611 120.300 119.800 -0.183 0.000 2.135 27 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 27 Q C 0.843 176.613 176.000 -0.384 0.000 0.981 27 Q CA 1.355 56.985 55.803 -0.288 0.000 0.856 27 Q CB 0.127 28.646 28.738 -0.364 0.000 0.902 27 Q HN 0.433 nan 8.270 nan 0.000 0.425 28 H N 0.459 119.486 119.070 -0.071 0.000 2.568 28 H HA 0.226 4.782 4.556 0.000 0.000 0.302 28 H C -0.299 175.006 175.328 -0.037 0.000 1.065 28 H CA -0.006 56.012 56.048 -0.049 0.000 1.140 28 H CB 0.066 29.796 29.762 -0.053 0.000 1.474 28 H HN 0.251 nan 8.280 nan 0.000 0.545 29 R N 0.811 121.312 120.500 0.002 0.000 3.092 29 R HA -0.147 4.194 4.340 0.000 0.000 0.245 29 R C 0.160 176.479 176.300 0.031 0.000 0.881 29 R CA 0.634 56.735 56.100 0.002 0.000 0.614 29 R CB -1.922 28.380 30.300 0.004 0.000 1.128 29 R HN 0.199 nan 8.270 nan 0.000 0.483 30 T N -0.654 113.915 114.554 0.025 0.000 2.919 30 T HA 0.198 4.549 4.350 0.000 0.000 0.302 30 T C 1.432 176.166 174.700 0.056 0.000 1.031 30 T CA 0.154 62.303 62.100 0.082 0.000 1.127 30 T CB 0.963 69.891 68.868 0.100 0.000 0.952 30 T HN 0.458 nan 8.240 nan 0.000 0.540 31 S N 3.527 119.263 115.700 0.059 0.000 2.556 31 S HA 0.306 4.776 4.470 0.000 0.000 0.216 31 S C 0.689 175.260 174.600 -0.047 0.000 0.970 31 S CA -0.548 57.651 58.200 -0.002 0.000 0.912 31 S CB 0.166 63.357 63.200 -0.015 0.000 0.790 31 S HN 0.571 nan 8.310 nan 0.000 0.504 32 R N 1.445 121.930 120.500 -0.025 0.000 2.608 32 R HA 0.575 4.916 4.340 0.000 0.000 0.255 32 R C 0.243 176.529 176.300 -0.023 0.000 1.086 32 R CA -0.764 55.263 56.100 -0.122 0.000 1.125 32 R CB 0.448 30.562 30.300 -0.309 0.000 1.193 32 R HN 0.224 nan 8.270 nan 0.000 0.553 33 R N 0.572 121.027 120.500 -0.076 0.000 2.560 33 R HA 0.398 4.739 4.340 0.000 0.000 0.270 33 R C -0.419 175.901 176.300 0.034 0.000 1.074 33 R CA -0.517 55.574 56.100 -0.016 0.000 1.140 33 R CB 0.435 30.734 30.300 -0.001 0.000 1.073 33 R HN 0.340 nan 8.270 nan 0.000 0.527 34 L N 1.282 122.556 121.223 0.086 0.000 2.325 34 L HA 0.572 4.912 4.340 0.000 0.000 0.281 34 L C -0.366 176.732 176.870 0.379 0.000 1.004 34 L CA -0.735 54.222 54.840 0.194 0.000 0.823 34 L CB 1.881 43.924 42.059 -0.027 0.000 1.236 34 L HN 0.666 nan 8.230 nan 0.000 0.415 35 A N 3.251 126.280 122.820 0.349 0.000 2.401 35 A HA 0.846 5.166 4.320 0.000 0.000 0.310 35 A C -1.352 176.229 177.584 -0.005 0.000 1.075 35 A CA -0.632 51.541 52.037 0.227 0.000 0.746 35 A CB 2.364 21.482 19.000 0.196 0.000 1.277 35 A HN 0.438 nan 8.150 nan 0.000 0.425 36 V N 3.392 123.154 119.914 -0.252 0.000 2.686 36 V HA 0.568 4.688 4.120 0.000 0.000 0.306 36 V C -1.244 174.726 176.094 -0.207 0.000 1.065 36 V CA -0.625 61.400 62.300 -0.458 0.000 0.894 36 V CB 1.532 32.662 31.823 -1.155 0.000 1.004 36 V HN 0.817 nan 8.190 nan 0.000 0.424 37 L N 6.659 127.822 121.223 -0.100 0.000 2.290 37 L HA 0.678 5.018 4.340 0.000 0.000 0.284 37 L C 0.507 177.339 176.870 -0.063 0.000 1.078 37 L CA 0.083 54.906 54.840 -0.029 0.000 0.815 37 L CB 1.661 43.759 42.059 0.065 0.000 1.162 37 L HN 0.886 nan 8.230 nan 0.000 0.435 38 T N -1.297 113.216 114.554 -0.067 0.000 2.916 38 T HA 0.735 5.085 4.350 0.000 0.000 0.292 38 T C -0.158 174.508 174.700 -0.056 0.000 1.064 38 T CA -0.736 61.324 62.100 -0.067 0.000 1.011 38 T CB 2.035 70.855 68.868 -0.080 0.000 1.152 38 T HN 0.568 nan 8.240 nan 0.000 0.510 39 T N -1.599 112.927 114.554 -0.047 0.000 2.949 39 T HA 0.590 4.941 4.350 0.000 0.000 0.287 39 T C -2.244 172.434 174.700 -0.037 0.000 1.034 39 T CA -2.124 59.950 62.100 -0.042 0.000 1.018 39 T CB 1.231 70.081 68.868 -0.029 0.000 1.135 39 T HN 0.304 nan 8.240 nan 0.000 0.532 40 P HA 0.012 nan 4.420 nan 0.000 0.226 40 P C 1.127 178.414 177.300 -0.022 0.000 1.153 40 P CA 0.663 63.747 63.100 -0.027 0.000 0.777 40 P CB -0.003 31.683 31.700 -0.023 0.000 0.794 41 Q N -1.071 118.719 119.800 -0.016 0.000 2.488 41 Q HA 0.004 4.345 4.340 0.000 0.000 0.211 41 Q C 0.340 176.333 176.000 -0.012 0.000 0.967 41 Q CA 0.474 56.272 55.803 -0.009 0.000 0.926 41 Q CB -0.692 28.046 28.738 0.000 0.000 0.992 41 Q HN 0.119 nan 8.270 nan 0.000 0.506 42 V N 1.977 121.878 119.914 -0.022 0.000 2.455 42 V HA 0.103 4.223 4.120 0.000 0.000 0.273 42 V C 0.468 176.540 176.094 -0.037 0.000 1.045 42 V CA -0.489 61.793 62.300 -0.030 0.000 0.976 42 V CB 0.768 32.566 31.823 -0.041 0.000 0.993 42 V HN 0.310 nan 8.190 nan 0.000 0.475 43 S N 3.339 119.018 115.700 -0.035 0.000 2.566 43 S HA 0.009 4.479 4.470 0.000 0.000 0.280 43 S C 0.885 175.444 174.600 -0.068 0.000 1.343 43 S CA -0.294 57.881 58.200 -0.041 0.000 1.036 43 S CB 0.558 63.739 63.200 -0.030 0.000 0.866 43 S HN 0.718 nan 8.310 nan 0.000 0.526 44 D N 1.886 122.242 120.400 -0.073 0.000 2.182 44 D HA -0.077 4.564 4.640 0.000 0.000 0.201 44 D C 1.802 177.991 176.300 -0.184 0.000 0.986 44 D CA 1.677 55.612 54.000 -0.108 0.000 0.847 44 D CB -0.594 40.154 40.800 -0.086 0.000 0.942 44 D HN 0.729 nan 8.370 nan 0.000 0.467 45 T N 0.875 115.331 114.554 -0.163 0.000 2.812 45 T HA -0.077 4.273 4.350 0.000 0.000 0.264 45 T C 1.997 176.546 174.700 -0.250 0.000 1.042 45 T CA 0.659 62.615 62.100 -0.239 0.000 1.140 45 T CB 0.051 68.871 68.868 -0.080 0.000 0.870 45 T HN 0.055 nan 8.240 nan 0.000 0.445 46 M N 0.884 120.406 119.600 -0.130 0.000 2.132 46 M HA 0.041 4.521 4.480 0.000 0.000 0.263 46 M C 2.360 178.593 176.300 -0.112 0.000 1.065 46 M CA 1.308 56.556 55.300 -0.087 0.000 1.122 46 M CB -0.988 31.579 32.600 -0.053 0.000 1.365 46 M HN 0.158 nan 8.290 nan 0.000 0.411 47 R N 0.593 121.014 120.500 -0.131 0.000 2.091 47 R HA -0.156 4.184 4.340 0.000 0.000 0.238 47 R C 2.100 178.307 176.300 -0.155 0.000 1.136 47 R CA 1.559 57.587 56.100 -0.120 0.000 0.959 47 R CB 0.040 30.275 30.300 -0.108 0.000 0.856 47 R HN 0.311 nan 8.270 nan 0.000 0.437 48 K N -0.450 119.768 120.400 -0.304 0.000 2.148 48 K HA -0.052 4.269 4.320 0.000 0.000 0.204 48 K C 2.025 178.456 176.600 -0.281 0.000 1.050 48 K CA 1.158 57.189 56.287 -0.426 0.000 0.942 48 K CB -0.028 31.921 32.500 -0.919 0.000 0.724 48 K HN 0.216 nan 8.250 nan 0.000 0.446 49 A N 1.336 124.020 122.820 -0.227 0.000 1.898 49 A HA -0.093 4.227 4.320 0.000 0.000 0.216 49 A C 2.072 179.723 177.584 0.112 0.000 1.181 49 A CA 1.078 53.176 52.037 0.101 0.000 0.620 49 A CB -0.538 18.537 19.000 0.125 0.000 0.819 49 A HN 0.141 nan 8.150 nan 0.000 0.442 50 L N -0.630 120.639 121.223 0.078 0.000 2.131 50 L HA -0.189 4.151 4.340 0.000 0.000 0.210 50 L C 2.422 179.419 176.870 0.212 0.000 1.092 50 L CA 1.422 56.372 54.840 0.184 0.000 0.759 50 L CB -0.512 41.574 42.059 0.046 0.000 0.903 50 L HN 0.459 nan 8.230 nan 0.000 0.435 51 E N -0.165 120.095 120.200 0.100 0.000 2.268 51 E HA -0.192 4.159 4.350 0.000 0.000 0.195 51 E C 1.998 178.665 176.600 0.112 0.000 0.995 51 E CA 0.819 57.276 56.400 0.095 0.000 0.836 51 E CB 0.114 29.838 29.700 0.040 0.000 0.763 51 E HN 0.400 nan 8.360 nan 0.000 0.491 52 I N -0.510 120.134 120.570 0.123 0.000 2.429 52 I HA -0.170 4.000 4.170 0.000 0.000 0.247 52 I C 2.070 178.213 176.117 0.043 0.000 1.099 52 I CA 0.643 61.998 61.300 0.093 0.000 1.422 52 I CB -0.125 37.946 38.000 0.117 0.000 1.112 52 I HN -0.075 nan 8.210 nan 0.000 0.430 53 V N -0.090 119.850 119.914 0.044 0.000 2.307 53 V HA -0.146 3.974 4.120 0.000 0.000 0.245 53 V C 0.819 176.766 176.094 -0.244 0.000 1.045 53 V CA 1.184 63.416 62.300 -0.113 0.000 1.024 53 V CB -0.600 31.134 31.823 -0.149 0.000 0.651 53 V HN 0.038 nan 8.190 nan 0.000 0.449 54 F N 0.448 120.398 119.950 0.000 0.000 2.377 54 F HA 0.319 4.846 4.527 0.000 0.000 0.328 54 F C 1.377 177.190 175.800 0.020 0.000 1.094 54 F CA -0.631 57.374 58.000 0.008 0.000 1.093 54 F CB 0.413 39.420 39.000 0.012 0.000 1.214 54 F HN -0.051 nan 8.300 nan 0.000 0.518 55 D N 0.237 120.753 120.400 0.194 0.000 2.234 55 D HA -0.069 4.571 4.640 0.000 0.000 0.205 55 D C 0.212 176.606 176.300 0.157 0.000 0.962 55 D CA 1.162 55.244 54.000 0.137 0.000 0.855 55 D CB 0.322 41.190 40.800 0.114 0.000 0.951 55 D HN 0.568 nan 8.370 nan 0.000 0.500 56 E N 0.069 120.393 120.200 0.206 0.000 2.304 56 E HA 0.350 4.700 4.350 0.000 0.000 0.277 56 E C -1.755 174.913 176.600 0.114 0.000 0.898 56 E CA -0.452 56.041 56.400 0.155 0.000 0.764 56 E CB 2.477 32.287 29.700 0.183 0.000 1.216 56 E HN -0.320 nan 8.360 nan 0.000 0.419 57 V N 5.559 125.506 119.914 0.055 0.000 2.349 57 V HA 0.389 4.509 4.120 0.000 0.000 0.284 57 V C -0.485 175.603 176.094 -0.009 0.000 1.014 57 V CA -0.608 61.686 62.300 -0.011 0.000 0.826 57 V CB 0.910 32.721 31.823 -0.020 0.000 1.009 57 V HN 0.557 nan 8.190 nan 0.000 0.431 58 I N 3.685 124.246 120.570 -0.015 0.000 2.385 58 I HA 0.473 4.643 4.170 0.000 0.000 0.294 58 I C 0.640 176.737 176.117 -0.033 0.000 0.988 58 I CA 0.302 61.597 61.300 -0.008 0.000 1.265 58 I CB 1.895 39.907 38.000 0.021 0.000 1.388 58 I HN 0.480 nan 8.210 nan 0.000 0.480 59 T N 5.297 119.828 114.554 -0.038 0.000 2.771 59 T HA 0.637 4.987 4.350 0.000 0.000 0.281 59 T C -0.399 174.255 174.700 -0.076 0.000 0.982 59 T CA -0.488 61.580 62.100 -0.053 0.000 0.978 59 T CB 1.178 70.019 68.868 -0.045 0.000 0.930 59 T HN 0.228 nan 8.240 nan 0.000 0.447 60 V N 2.948 122.799 119.914 -0.105 0.000 2.656 60 V HA 0.562 4.682 4.120 0.000 0.000 0.307 60 V C -0.791 175.223 176.094 -0.134 0.000 1.051 60 V CA -0.773 61.416 62.300 -0.186 0.000 0.893 60 V CB 2.127 33.759 31.823 -0.318 0.000 0.999 60 V HN 0.845 nan 8.190 nan 0.000 0.426 61 D N 3.162 123.491 120.400 -0.119 0.000 2.364 61 D HA 0.299 4.939 4.640 0.000 0.000 0.251 61 D C 0.784 177.077 176.300 -0.013 0.000 1.282 61 D CA -0.422 53.546 54.000 -0.053 0.000 0.927 61 D CB 1.122 41.900 40.800 -0.037 0.000 1.267 61 D HN 0.528 nan 8.370 nan 0.000 0.531 62 I N -0.197 120.383 120.570 0.017 0.000 3.001 62 I HA -0.019 4.151 4.170 0.000 0.000 0.268 62 I C 1.104 177.363 176.117 0.236 0.000 1.267 62 I CA 0.469 61.843 61.300 0.124 0.000 1.472 62 I CB -0.030 38.049 38.000 0.132 0.000 1.089 62 I HN 0.208 nan 8.210 nan 0.000 0.468 63 L N 0.711 122.026 121.223 0.153 0.000 2.478 63 L HA 0.075 4.415 4.340 0.000 0.000 0.223 63 L C 1.001 177.925 176.870 0.090 0.000 1.140 63 L CA 0.479 55.434 54.840 0.192 0.000 0.842 63 L CB -0.604 41.508 42.059 0.088 0.000 0.953 63 L HN 0.351 nan 8.230 nan 0.000 0.452 64 D N -0.296 120.090 120.400 -0.023 0.000 2.256 64 D HA 0.044 4.684 4.640 0.000 0.000 0.250 64 D C 0.782 176.832 176.300 -0.415 0.000 1.093 64 D CA 0.012 53.912 54.000 -0.167 0.000 0.882 64 D CB 1.900 42.652 40.800 -0.080 0.000 1.185 64 D HN -0.107 nan 8.370 nan 0.000 0.437 65 S N 2.154 117.531 115.700 -0.539 0.000 2.442 65 S HA -0.086 4.384 4.470 0.000 0.000 0.236 65 S C 1.775 176.257 174.600 -0.197 0.000 1.007 65 S CA 0.899 58.772 58.200 -0.547 0.000 0.965 65 S CB 0.071 63.096 63.200 -0.292 0.000 0.773 65 S HN 0.719 nan 8.310 nan 0.000 0.504 66 G N 0.780 109.507 108.800 -0.121 0.000 2.650 66 G HA2 -0.066 3.895 3.960 0.000 0.000 0.214 66 G HA3 -0.066 3.895 3.960 0.000 0.000 0.214 66 G C 0.240 175.152 174.900 0.020 0.000 1.136 66 G CA -0.102 44.977 45.100 -0.035 0.000 0.789 66 G HN 0.396 nan 8.290 nan 0.000 0.536 67 D N 0.638 121.062 120.400 0.039 0.000 2.304 67 D HA 0.116 4.756 4.640 0.000 0.000 0.250 67 D C 1.780 178.196 176.300 0.193 0.000 1.107 67 D CA 0.213 54.296 54.000 0.138 0.000 0.885 67 D CB 1.426 42.320 40.800 0.157 0.000 1.192 67 D HN 0.153 nan 8.370 nan 0.000 0.436 68 S N 2.630 118.467 115.700 0.230 0.000 2.442 68 S HA -0.146 4.324 4.470 0.000 0.000 0.236 68 S C 1.608 176.320 174.600 0.187 0.000 1.007 68 S CA 0.830 59.156 58.200 0.209 0.000 0.965 68 S CB 0.046 63.405 63.200 0.264 0.000 0.773 68 S HN 0.497 nan 8.310 nan 0.000 0.504 69 A N 0.526 123.495 122.820 0.248 0.000 2.195 69 A HA 0.231 4.551 4.320 0.000 0.000 0.210 69 A C 1.739 179.401 177.584 0.130 0.000 1.165 69 A CA 0.651 52.785 52.037 0.161 0.000 0.806 69 A CB -0.806 18.347 19.000 0.254 0.000 0.847 69 A HN 0.623 nan 8.150 nan 0.000 0.482 70 H N -0.112 119.006 119.070 0.080 0.000 2.289 70 H HA -0.168 4.388 4.556 0.000 0.000 0.296 70 H C 1.756 177.096 175.328 0.020 0.000 1.091 70 H CA 2.244 58.319 56.048 0.046 0.000 1.274 70 H CB -0.180 29.608 29.762 0.043 0.000 1.364 70 H HN 0.305 nan 8.280 nan 0.000 0.490 71 L N -0.107 121.158 121.223 0.071 0.000 2.043 71 L HA -0.199 4.141 4.340 0.000 0.000 0.212 71 L C 2.409 179.235 176.870 -0.072 0.000 1.075 71 L CA 2.345 57.185 54.840 -0.001 0.000 0.752 71 L CB -0.822 41.260 42.059 0.038 0.000 0.891 71 L HN 0.389 nan 8.230 nan 0.000 0.432 72 T N -0.891 113.625 114.554 -0.063 0.000 2.867 72 T HA -0.146 4.204 4.350 0.000 0.000 0.268 72 T C 1.733 176.369 174.700 -0.107 0.000 1.057 72 T CA 1.222 63.269 62.100 -0.089 0.000 1.136 72 T CB -0.251 68.558 68.868 -0.098 0.000 0.874 72 T HN 0.219 nan 8.240 nan 0.000 0.466 73 L N 0.946 122.093 121.223 -0.127 0.000 2.056 73 L HA 0.023 4.364 4.340 0.000 0.000 0.207 73 L C 2.121 178.886 176.870 -0.175 0.000 1.078 73 L CA 1.665 56.418 54.840 -0.145 0.000 0.749 73 L CB -0.636 41.326 42.059 -0.161 0.000 0.901 73 L HN 0.118 nan 8.230 nan 0.000 0.433 74 M N -0.410 119.045 119.600 -0.241 0.000 2.159 74 M HA -0.233 4.248 4.480 0.000 0.000 0.263 74 M C 2.312 178.545 176.300 -0.110 0.000 1.063 74 M CA 1.662 56.852 55.300 -0.184 0.000 1.110 74 M CB -1.163 31.329 32.600 -0.180 0.000 1.374 74 M HN 0.343 nan 8.290 nan 0.000 0.411 75 K N 0.405 120.744 120.400 -0.101 0.000 2.103 75 K HA -0.069 4.251 4.320 0.000 0.000 0.204 75 K C 0.284 176.838 176.600 -0.077 0.000 1.052 75 K CA 0.967 57.206 56.287 -0.080 0.000 0.945 75 K CB 0.352 32.804 32.500 -0.080 0.000 0.722 75 K HN 0.229 nan 8.250 nan 0.000 0.443 76 R N 0.422 120.871 120.500 -0.085 0.000 2.644 76 R HA 0.164 4.504 4.340 0.000 0.000 0.271 76 R C -2.281 173.975 176.300 -0.073 0.000 1.687 76 R CA -1.228 54.827 56.100 -0.076 0.000 1.655 76 R CB 1.426 31.676 30.300 -0.083 0.000 1.285 76 R HN 0.144 nan 8.270 nan 0.000 0.643 77 P HA -0.236 nan 4.420 nan 0.000 0.221 77 P C 0.883 178.156 177.300 -0.045 0.000 1.145 77 P CA 1.312 64.376 63.100 -0.059 0.000 0.795 77 P CB 0.398 32.067 31.700 -0.052 0.000 0.775 78 E N 0.677 120.851 120.200 -0.045 0.000 2.478 78 E HA -0.086 4.264 4.350 0.000 0.000 0.198 78 E C 1.382 177.956 176.600 -0.044 0.000 1.046 78 E CA 0.482 56.859 56.400 -0.039 0.000 0.870 78 E CB -0.850 28.826 29.700 -0.039 0.000 0.818 78 E HN 0.353 nan 8.360 nan 0.000 0.527 79 L N 0.906 122.098 121.223 -0.051 0.000 2.728 79 L HA 0.288 4.628 4.340 0.000 0.000 0.235 79 L C 1.936 178.785 176.870 -0.036 0.000 1.197 79 L CA 0.053 54.860 54.840 -0.054 0.000 0.992 79 L CB 0.104 42.119 42.059 -0.072 0.000 1.263 79 L HN 0.146 nan 8.230 nan 0.000 0.484 80 G N 0.545 109.329 108.800 -0.026 0.000 2.514 80 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 80 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 80 G C 1.461 176.363 174.900 0.004 0.000 1.198 80 G CA 1.080 46.175 45.100 -0.008 0.000 0.780 80 G HN 0.184 nan 8.290 nan 0.000 0.565 81 V N 0.793 120.702 119.914 -0.009 0.000 2.343 81 V HA -0.178 3.942 4.120 0.000 0.000 0.247 81 V C 3.172 179.270 176.094 0.007 0.000 1.051 81 V CA 2.358 64.653 62.300 -0.009 0.000 1.036 81 V CB -0.880 30.922 31.823 -0.035 0.000 0.654 81 V HN 0.417 nan 8.190 nan 0.000 0.451 82 T N 0.400 114.947 114.554 -0.011 0.000 2.746 82 T HA -0.110 4.240 4.350 0.000 0.000 0.267 82 T C 1.867 176.573 174.700 0.010 0.000 1.039 82 T CA 1.451 63.539 62.100 -0.021 0.000 1.142 82 T CB -0.273 68.559 68.868 -0.060 0.000 0.866 82 T HN 0.309 nan 8.240 nan 0.000 0.444 83 L N 0.663 121.901 121.223 0.024 0.000 2.141 83 L HA -0.088 4.252 4.340 0.000 0.000 0.209 83 L C 2.849 179.858 176.870 0.231 0.000 1.094 83 L CA 1.061 55.946 54.840 0.076 0.000 0.763 83 L CB -0.926 41.166 42.059 0.054 0.000 0.908 83 L HN 0.287 nan 8.230 nan 0.000 0.437 84 T N -0.688 113.974 114.554 0.181 0.000 2.812 84 T HA -0.203 4.147 4.350 0.000 0.000 0.264 84 T C 1.915 176.758 174.700 0.238 0.000 1.042 84 T CA 1.245 63.467 62.100 0.203 0.000 1.140 84 T CB -0.048 68.860 68.868 0.067 0.000 0.870 84 T HN 0.233 nan 8.240 nan 0.000 0.445 85 K N 0.984 121.470 120.400 0.144 0.000 2.103 85 K HA -0.008 4.312 4.320 0.000 0.000 0.207 85 K C 2.107 178.779 176.600 0.119 0.000 1.048 85 K CA 1.016 57.353 56.287 0.082 0.000 0.930 85 K CB -0.329 32.148 32.500 -0.037 0.000 0.716 85 K HN 0.289 nan 8.250 nan 0.000 0.444 86 L N 0.218 121.558 121.223 0.195 0.000 2.265 86 L HA -0.174 4.166 4.340 0.000 0.000 0.215 86 L C 1.666 178.801 176.870 0.441 0.000 1.117 86 L CA 1.088 56.112 54.840 0.306 0.000 0.782 86 L CB -0.540 41.601 42.059 0.137 0.000 0.914 86 L HN 0.330 nan 8.230 nan 0.000 0.441 87 H N -0.890 118.358 119.070 0.297 0.000 2.568 87 H HA -0.133 4.424 4.556 0.000 0.000 0.281 87 H C 2.309 177.720 175.328 0.138 0.000 1.028 87 H CA 1.215 57.348 56.048 0.142 0.000 1.199 87 H CB -0.238 29.570 29.762 0.077 0.000 1.352 87 H HN 0.591 nan 8.280 nan 0.000 0.605 88 C N -1.528 117.930 119.300 0.265 0.000 2.432 88 C HA -0.094 4.366 4.460 0.000 0.000 0.282 88 C C 2.313 177.422 174.990 0.198 0.000 1.388 88 C CA -0.310 58.818 59.018 0.183 0.000 1.777 88 C CB -1.044 26.689 27.740 -0.012 0.000 1.882 88 C HN 0.656 nan 8.230 nan 0.000 0.520 89 W N 1.504 122.902 121.300 0.164 0.000 2.800 89 W HA 0.112 4.773 4.660 0.000 0.000 0.249 89 W C 2.111 178.711 176.519 0.136 0.000 1.294 89 W CA 0.780 58.283 57.345 0.263 0.000 1.402 89 W CB -0.352 29.245 29.460 0.229 0.000 1.126 89 W HN 0.380 nan 8.180 nan 0.000 0.652 90 S N 0.487 116.271 115.700 0.139 0.000 2.562 90 S HA 0.077 4.547 4.470 0.000 0.000 0.221 90 S C 1.058 175.691 174.600 0.054 0.000 0.975 90 S CA 0.217 58.393 58.200 -0.039 0.000 0.918 90 S CB -0.216 62.839 63.200 -0.242 0.000 0.772 90 S HN 0.057 nan 8.310 nan 0.000 0.531 91 L N 3.058 124.367 121.223 0.143 0.000 2.533 91 L HA 0.108 4.449 4.340 0.000 0.000 0.239 91 L C 1.630 178.531 176.870 0.051 0.000 1.376 91 L CA -0.161 54.748 54.840 0.114 0.000 1.240 91 L CB -0.890 41.337 42.059 0.280 0.000 1.487 91 L HN 0.268 nan 8.230 nan 0.000 0.419 92 T N -3.546 111.018 114.554 0.015 0.000 3.139 92 T HA -0.164 4.186 4.350 0.000 0.000 0.267 92 T C 1.597 176.247 174.700 -0.083 0.000 1.164 92 T CA 0.503 62.606 62.100 0.005 0.000 1.075 92 T CB -0.103 68.780 68.868 0.025 0.000 0.904 92 T HN 0.616 nan 8.240 nan 0.000 0.540 93 Q N 0.003 119.661 119.800 -0.238 0.000 2.472 93 Q HA 0.032 4.372 4.340 0.000 0.000 0.208 93 Q C -0.356 175.392 176.000 -0.420 0.000 0.958 93 Q CA 0.384 55.966 55.803 -0.368 0.000 0.932 93 Q CB -0.456 27.965 28.738 -0.528 0.000 1.007 93 Q HN 0.731 nan 8.270 nan 0.000 0.508 94 Y N 0.816 121.106 120.300 -0.018 0.000 2.393 94 Y HA 0.205 4.755 4.550 0.000 0.000 0.341 94 Y C 1.381 177.246 175.900 -0.058 0.000 0.988 94 Y CA -0.492 57.577 58.100 -0.052 0.000 1.078 94 Y CB 2.026 40.441 38.460 -0.075 0.000 1.203 94 Y HN 0.054 nan 8.280 nan 0.000 0.453 95 S N 1.177 116.936 115.700 0.098 0.000 2.446 95 S HA 0.081 4.552 4.470 0.000 0.000 0.225 95 S C 0.282 174.880 174.600 -0.004 0.000 1.016 95 S CA 0.297 58.520 58.200 0.038 0.000 0.943 95 S CB 0.280 63.493 63.200 0.022 0.000 0.786 95 S HN 0.655 nan 8.310 nan 0.000 0.508 96 K N -0.560 119.817 120.400 -0.038 0.000 2.557 96 K HA 0.575 4.895 4.320 0.000 0.000 0.257 96 K C -2.048 174.449 176.600 -0.172 0.000 0.933 96 K CA -0.723 55.493 56.287 -0.119 0.000 0.820 96 K CB 1.833 34.329 32.500 -0.006 0.000 1.330 96 K HN 0.285 nan 8.250 nan 0.000 0.432 97 C N 1.715 120.720 119.300 -0.492 0.000 3.080 97 C HA 0.650 5.111 4.460 0.000 0.000 0.307 97 C C -0.898 173.736 174.990 -0.593 0.000 1.311 97 C CA -0.812 57.898 59.018 -0.513 0.000 1.533 97 C CB 1.723 29.040 27.740 -0.704 0.000 1.970 97 C HN 0.530 nan 8.230 nan 0.000 0.467 98 V N 1.782 121.394 119.914 -0.503 0.000 2.376 98 V HA 0.347 4.467 4.120 0.000 0.000 0.287 98 V C -0.609 175.358 176.094 -0.211 0.000 1.015 98 V CA -0.193 61.827 62.300 -0.467 0.000 0.834 98 V CB 1.052 32.428 31.823 -0.745 0.000 1.001 98 V HN 0.722 nan 8.190 nan 0.000 0.428 99 F N 6.452 126.147 119.950 -0.425 0.000 2.412 99 F HA 0.682 5.209 4.527 0.000 0.000 0.348 99 F C 0.069 175.648 175.800 -0.368 0.000 1.102 99 F CA -0.160 57.539 58.000 -0.501 0.000 1.196 99 F CB 0.882 39.170 39.000 -1.186 0.000 1.144 99 F HN 0.359 nan 8.300 nan 0.000 0.541 100 M N 5.255 124.295 119.600 -0.932 0.000 2.267 100 M HA 0.212 4.692 4.480 0.000 0.000 0.289 100 M C -1.148 174.828 176.300 -0.540 0.000 1.043 100 M CA -0.961 54.056 55.300 -0.471 0.000 0.928 100 M CB 1.754 34.234 32.600 -0.199 0.000 1.613 100 M HN 0.441 nan 8.290 nan 0.000 0.450 101 D N 1.761 122.077 120.400 -0.140 0.000 2.449 101 D HA 0.124 4.764 4.640 0.000 0.000 0.236 101 D C 0.952 177.315 176.300 0.106 0.000 1.149 101 D CA 0.346 54.399 54.000 0.087 0.000 0.878 101 D CB 1.251 42.155 40.800 0.172 0.000 1.198 101 D HN 0.759 nan 8.370 nan 0.000 0.446 102 A N 2.450 125.410 122.820 0.234 0.000 2.125 102 A HA -0.156 4.165 4.320 0.000 0.000 0.219 102 A C 1.079 178.952 177.584 0.482 0.000 1.156 102 A CA 1.141 53.370 52.037 0.320 0.000 0.671 102 A CB -0.187 19.035 19.000 0.370 0.000 0.794 102 A HN 0.578 nan 8.150 nan 0.000 0.459 103 D N -0.027 120.690 120.400 0.528 0.000 2.460 103 D HA 0.046 4.686 4.640 0.000 0.000 0.229 103 D C 0.458 177.079 176.300 0.534 0.000 1.170 103 D CA 0.571 54.909 54.000 0.563 0.000 0.827 103 D CB -0.916 40.184 40.800 0.499 0.000 0.973 103 D HN 0.345 nan 8.370 nan 0.000 0.496 104 T N -2.044 112.724 114.554 0.357 0.000 2.952 104 T HA 0.627 4.977 4.350 0.000 0.000 0.286 104 T C -0.485 174.388 174.700 0.288 0.000 1.024 104 T CA -1.078 61.149 62.100 0.212 0.000 1.029 104 T CB 2.179 71.030 68.868 -0.028 0.000 1.094 104 T HN 0.057 nan 8.240 nan 0.000 0.515 105 L N 1.529 122.862 121.223 0.183 0.000 2.470 105 L HA 0.640 4.981 4.340 0.000 0.000 0.268 105 L C -1.194 175.693 176.870 0.029 0.000 0.964 105 L CA -0.754 54.208 54.840 0.203 0.000 0.839 105 L CB 2.055 44.375 42.059 0.436 0.000 1.276 105 L HN 0.670 nan 8.230 nan 0.000 0.403 106 V N 6.741 126.653 119.914 -0.004 0.000 2.461 106 V HA 0.250 4.371 4.120 0.000 0.000 0.275 106 V C 0.932 176.965 176.094 -0.101 0.000 1.047 106 V CA -0.117 62.128 62.300 -0.092 0.000 0.955 106 V CB 1.255 32.997 31.823 -0.134 0.000 0.988 106 V HN 0.788 nan 8.190 nan 0.000 0.471 107 L N 4.088 125.171 121.223 -0.233 0.000 2.693 107 L HA 0.628 4.968 4.340 0.000 0.000 0.235 107 L C 0.645 177.080 176.870 -0.724 0.000 1.127 107 L CA 0.347 55.023 54.840 -0.273 0.000 0.914 107 L CB 0.315 42.328 42.059 -0.077 0.000 1.193 107 L HN 0.754 nan 8.230 nan 0.000 0.502 108 A N -0.215 122.111 122.820 -0.824 0.000 2.608 108 A HA 0.354 4.674 4.320 0.000 0.000 0.292 108 A C -1.176 176.195 177.584 -0.355 0.000 1.066 108 A CA -0.646 51.008 52.037 -0.638 0.000 0.676 108 A CB 0.726 19.553 19.000 -0.289 0.000 1.277 108 A HN 0.089 nan 8.150 nan 0.000 0.413 109 N N 0.192 118.822 118.700 -0.116 0.000 2.412 109 N HA 0.292 5.032 4.740 0.000 0.000 0.258 109 N C 0.469 176.012 175.510 0.055 0.000 1.236 109 N CA 0.636 53.701 53.050 0.024 0.000 0.882 109 N CB 0.099 38.637 38.487 0.084 0.000 1.066 109 N HN 0.634 nan 8.380 nan 0.000 0.465 110 I N -0.895 119.762 120.570 0.146 0.000 3.658 110 I HA 0.357 4.527 4.170 0.000 0.000 0.328 110 I C -0.246 176.102 176.117 0.386 0.000 1.567 110 I CA -0.480 60.987 61.300 0.278 0.000 1.078 110 I CB 0.554 38.729 38.000 0.292 0.000 1.267 110 I HN 0.313 nan 8.210 nan 0.000 0.495 111 D N 2.774 123.398 120.400 0.373 0.000 2.309 111 D HA -0.176 4.464 4.640 0.000 0.000 0.212 111 D C 1.618 178.112 176.300 0.324 0.000 0.968 111 D CA 1.485 55.752 54.000 0.444 0.000 0.882 111 D CB 0.017 41.003 40.800 0.310 0.000 0.918 111 D HN 0.653 nan 8.370 nan 0.000 0.503 112 D N 0.276 120.804 120.400 0.213 0.000 2.378 112 D HA -0.137 4.503 4.640 0.000 0.000 0.222 112 D C 1.965 178.279 176.300 0.023 0.000 0.980 112 D CA 0.156 54.234 54.000 0.130 0.000 0.907 112 D CB -0.659 40.219 40.800 0.130 0.000 0.899 112 D HN 0.265 nan 8.370 nan 0.000 0.527 113 L N -0.946 120.242 121.223 -0.058 0.000 2.291 113 L HA -0.010 4.331 4.340 0.000 0.000 0.214 113 L C 1.665 178.307 176.870 -0.380 0.000 1.120 113 L CA 0.553 55.211 54.840 -0.302 0.000 0.799 113 L CB -0.417 41.399 42.059 -0.405 0.000 0.925 113 L HN -0.082 nan 8.230 nan 0.000 0.446 114 F N 0.134 120.001 119.950 -0.138 0.000 2.771 114 F HA -0.101 4.426 4.527 0.000 0.000 0.299 114 F C 2.119 177.857 175.800 -0.104 0.000 1.177 114 F CA 0.627 58.532 58.000 -0.158 0.000 1.450 114 F CB -0.282 38.612 39.000 -0.176 0.000 1.114 114 F HN 0.128 nan 8.300 nan 0.000 0.587 115 E N -0.377 119.840 120.200 0.027 0.000 2.299 115 E HA -0.004 4.347 4.350 0.000 0.000 0.193 115 E C 0.931 177.517 176.600 -0.022 0.000 0.998 115 E CA 0.044 56.452 56.400 0.013 0.000 0.851 115 E CB 0.241 29.946 29.700 0.010 0.000 0.795 115 E HN 0.172 nan 8.360 nan 0.000 0.492 116 R N 1.536 121.992 120.500 -0.072 0.000 2.637 116 R HA 0.230 4.571 4.340 0.000 0.000 0.269 116 R C 0.273 176.542 176.300 -0.052 0.000 1.089 116 R CA 0.271 56.326 56.100 -0.076 0.000 1.177 116 R CB 0.430 30.653 30.300 -0.128 0.000 1.091 116 R HN 0.135 nan 8.270 nan 0.000 0.540 117 E N 0.701 120.885 120.200 -0.026 0.000 2.232 117 E HA 0.161 4.511 4.350 0.000 0.000 0.264 117 E C -0.623 175.977 176.600 -0.000 0.000 0.973 117 E CA -0.774 55.626 56.400 0.001 0.000 0.849 117 E CB 1.485 31.200 29.700 0.026 0.000 1.198 117 E HN 0.414 nan 8.360 nan 0.000 0.407 118 E N 1.747 121.967 120.200 0.034 0.000 2.316 118 E HA 0.098 4.448 4.350 0.000 0.000 0.275 118 E C -1.099 175.507 176.600 0.010 0.000 1.029 118 E CA -0.410 56.006 56.400 0.028 0.000 0.871 118 E CB 0.614 30.412 29.700 0.164 0.000 1.022 118 E HN 0.165 nan 8.360 nan 0.000 0.418 119 L N 4.256 125.412 121.223 -0.111 0.000 2.298 119 L HA 0.392 4.732 4.340 0.000 0.000 0.284 119 L C -1.242 175.513 176.870 -0.191 0.000 1.013 119 L CA -0.254 54.380 54.840 -0.343 0.000 0.824 119 L CB 1.221 42.677 42.059 -1.006 0.000 1.221 119 L HN 0.472 nan 8.230 nan 0.000 0.418 120 S N 4.148 119.767 115.700 -0.134 0.000 2.454 120 S HA 0.945 5.415 4.470 0.000 0.000 0.306 120 S C -0.280 174.257 174.600 -0.105 0.000 1.100 120 S CA -0.469 57.700 58.200 -0.050 0.000 1.087 120 S CB 1.747 64.926 63.200 -0.035 0.000 1.019 120 S HN 0.891 nan 8.310 nan 0.000 0.480 121 A N 1.787 124.572 122.820 -0.057 0.000 2.612 121 A HA 0.864 5.184 4.320 0.000 0.000 0.293 121 A C -0.782 176.885 177.584 0.137 0.000 1.075 121 A CA -0.711 51.275 52.037 -0.085 0.000 0.680 121 A CB 0.703 19.422 19.000 -0.468 0.000 1.279 121 A HN 1.016 nan 8.150 nan 0.000 0.411 122 A N 1.201 124.130 122.820 0.183 0.000 2.322 122 A HA 0.751 5.072 4.320 0.000 0.000 0.269 122 A C -2.605 175.172 177.584 0.321 0.000 1.094 122 A CA -1.444 50.785 52.037 0.319 0.000 0.807 122 A CB -0.411 18.798 19.000 0.348 0.000 1.047 122 A HN 0.485 nan 8.150 nan 0.000 0.487 123 P HA 0.178 nan 4.420 nan 0.000 0.271 123 P C -0.885 176.577 177.300 0.269 0.000 1.218 123 P CA 0.007 63.340 63.100 0.388 0.000 0.780 123 P CB 0.504 32.443 31.700 0.397 0.000 0.901 124 D N 2.795 123.308 120.400 0.188 0.000 2.225 124 D HA 0.290 4.930 4.640 0.000 0.000 0.248 124 D C -2.329 174.058 176.300 0.144 0.000 1.096 124 D CA -2.338 51.772 54.000 0.182 0.000 0.863 124 D CB 0.172 41.048 40.800 0.127 0.000 1.156 124 D HN 0.140 nan 8.370 nan 0.000 0.450 125 P HA 0.259 nan 4.420 nan 0.000 0.272 125 P C 0.683 178.043 177.300 0.100 0.000 1.223 125 P CA 0.110 63.245 63.100 0.059 0.000 0.784 125 P CB 1.211 32.966 31.700 0.092 0.000 0.923 126 G N 0.187 109.033 108.800 0.077 0.000 3.079 126 G HA2 -0.201 3.759 3.960 0.000 0.000 0.214 126 G HA3 -0.201 3.759 3.960 0.000 0.000 0.214 126 G C -0.632 174.388 174.900 0.200 0.000 1.335 126 G CA -0.137 45.040 45.100 0.128 0.000 0.822 126 G HN 0.575 nan 8.290 nan 0.000 0.545 127 W N 2.461 123.785 121.300 0.039 0.000 2.387 127 W HA 0.542 5.202 4.660 0.000 0.000 0.285 127 W C -2.352 174.215 176.519 0.081 0.000 1.011 127 W CA -1.415 55.960 57.345 0.049 0.000 1.576 127 W CB 1.364 30.852 29.460 0.048 0.000 1.540 127 W HN 0.173 nan 8.180 nan 0.000 0.383 128 P HA -0.183 nan 4.420 nan 0.000 0.220 128 P C 0.849 178.341 177.300 0.321 0.000 1.144 128 P CA 1.736 64.915 63.100 0.132 0.000 0.800 128 P CB 0.364 32.070 31.700 0.010 0.000 0.772 129 D N -2.116 118.451 120.400 0.279 0.000 2.349 129 D HA 0.013 4.653 4.640 0.000 0.000 0.224 129 D C -0.008 176.692 176.300 0.667 0.000 1.029 129 D CA 0.380 54.667 54.000 0.479 0.000 0.879 129 D CB -0.380 40.608 40.800 0.314 0.000 0.906 129 D HN 0.148 nan 8.370 nan 0.000 0.528 130 C N 0.883 120.488 119.300 0.508 0.000 2.456 130 C HA 0.534 4.994 4.460 0.000 0.000 0.325 130 C C -0.063 174.771 174.990 -0.260 0.000 1.217 130 C CA -1.214 57.869 59.018 0.109 0.000 1.687 130 C CB 0.108 27.920 27.740 0.120 0.000 2.270 130 C HN 0.216 nan 8.230 nan 0.000 0.499 131 F N 1.513 120.998 119.950 -0.774 0.000 2.377 131 F HA 0.458 4.985 4.527 0.000 0.000 0.328 131 F C 0.219 175.815 175.800 -0.341 0.000 1.094 131 F CA -1.024 56.391 58.000 -0.976 0.000 1.093 131 F CB 0.374 38.364 39.000 -1.685 0.000 1.214 131 F HN 0.521 nan 8.300 nan 0.000 0.518 132 N N 1.073 119.847 118.700 0.124 0.000 2.458 132 N HA 0.026 4.766 4.740 0.000 0.000 0.270 132 N C 0.493 176.203 175.510 0.332 0.000 1.102 132 N CA 0.300 53.470 53.050 0.200 0.000 0.967 132 N CB 1.336 39.989 38.487 0.275 0.000 1.078 132 N HN 0.860 nan 8.380 nan 0.000 0.471 133 S N 1.645 117.514 115.700 0.281 0.000 2.701 133 S HA 0.065 4.535 4.470 0.000 0.000 0.220 133 S C 1.551 176.446 174.600 0.491 0.000 0.954 133 S CA 0.051 58.474 58.200 0.373 0.000 0.936 133 S CB 0.041 63.342 63.200 0.169 0.000 0.777 133 S HN 0.621 nan 8.310 nan 0.000 0.518 134 G N 0.720 109.751 108.800 0.385 0.000 2.464 134 G HA2 0.258 4.219 3.960 0.000 0.000 0.217 134 G HA3 0.258 4.219 3.960 0.000 0.000 0.217 134 G C 0.177 175.167 174.900 0.150 0.000 1.138 134 G CA 0.444 45.666 45.100 0.203 0.000 0.793 134 G HN 0.501 nan 8.290 nan 0.000 0.539 135 V N 0.741 120.795 119.914 0.233 0.000 2.610 135 V HA 0.601 4.722 4.120 0.000 0.000 0.298 135 V C -1.214 175.014 176.094 0.224 0.000 1.067 135 V CA -0.869 61.505 62.300 0.124 0.000 0.894 135 V CB 1.196 33.051 31.823 0.055 0.000 1.015 135 V HN 0.347 nan 8.190 nan 0.000 0.432 136 F N 3.022 123.014 119.950 0.070 0.000 2.654 136 F HA 0.901 5.429 4.527 0.000 0.000 0.308 136 F C -1.198 174.586 175.800 -0.027 0.000 1.108 136 F CA -1.331 56.644 58.000 -0.041 0.000 0.957 136 F CB 1.601 40.532 39.000 -0.114 0.000 1.309 136 F HN 0.125 nan 8.300 nan 0.000 0.446 137 V N 3.341 123.304 119.914 0.083 0.000 2.394 137 V HA 0.536 4.657 4.120 0.000 0.000 0.282 137 V C -0.755 175.411 176.094 0.120 0.000 1.031 137 V CA -0.552 61.714 62.300 -0.057 0.000 0.881 137 V CB 0.664 32.379 31.823 -0.180 0.000 0.982 137 V HN 0.901 nan 8.190 nan 0.000 0.451 138 Y N 2.496 122.742 120.300 -0.090 0.000 2.677 138 Y HA 0.777 5.327 4.550 0.000 0.000 0.334 138 Y C -0.819 175.051 175.900 -0.050 0.000 1.154 138 Y CA -1.370 56.707 58.100 -0.039 0.000 1.070 138 Y CB 1.828 40.193 38.460 -0.159 0.000 1.294 138 Y HN 0.459 nan 8.280 nan 0.000 0.475 139 Q N 1.748 121.596 119.800 0.079 0.000 2.320 139 Q HA 0.390 4.730 4.340 0.000 0.000 0.268 139 Q C -2.906 173.230 176.000 0.226 0.000 1.023 139 Q CA -2.246 53.569 55.803 0.021 0.000 0.744 139 Q CB 2.189 31.010 28.738 0.138 0.000 1.246 139 Q HN 0.401 nan 8.270 nan 0.000 0.462 140 P HA -0.071 nan 4.420 nan 0.000 0.263 140 P C -0.666 176.846 177.300 0.353 0.000 1.175 140 P CA 0.600 63.870 63.100 0.283 0.000 0.761 140 P CB 0.595 32.397 31.700 0.170 0.000 0.794 141 S N 1.973 117.957 115.700 0.472 0.000 2.586 141 S HA 0.148 4.619 4.470 0.000 0.000 0.296 141 S C 0.573 175.355 174.600 0.302 0.000 1.120 141 S CA -0.757 57.647 58.200 0.339 0.000 0.927 141 S CB 0.423 63.831 63.200 0.346 0.000 1.114 141 S HN 0.001 nan 8.310 nan 0.000 0.453 142 V N 4.778 124.808 119.914 0.192 0.000 2.407 142 V HA -0.092 4.028 4.120 0.000 0.000 0.248 142 V C 2.433 178.630 176.094 0.173 0.000 1.055 142 V CA 2.333 64.735 62.300 0.170 0.000 1.049 142 V CB -0.737 31.148 31.823 0.105 0.000 0.662 142 V HN 0.927 nan 8.190 nan 0.000 0.455 143 E N -0.031 120.246 120.200 0.128 0.000 2.051 143 E HA -0.197 4.153 4.350 0.000 0.000 0.192 143 E C 2.322 178.943 176.600 0.034 0.000 0.991 143 E CA 1.904 58.351 56.400 0.079 0.000 0.799 143 E CB -0.294 29.454 29.700 0.080 0.000 0.748 143 E HN 0.577 nan 8.360 nan 0.000 0.449 144 T N 0.371 114.960 114.554 0.059 0.000 2.746 144 T HA -0.204 4.146 4.350 0.000 0.000 0.267 144 T C 1.587 176.078 174.700 -0.349 0.000 1.039 144 T CA 1.331 63.360 62.100 -0.119 0.000 1.142 144 T CB -0.462 68.390 68.868 -0.028 0.000 0.866 144 T HN 0.278 nan 8.240 nan 0.000 0.444 145 Y N 2.875 123.022 120.300 -0.256 0.000 2.128 145 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 145 Y C 2.209 177.955 175.900 -0.258 0.000 1.154 145 Y CA 1.404 59.353 58.100 -0.253 0.000 1.149 145 Y CB -0.543 37.891 38.460 -0.043 0.000 0.976 145 Y HN 0.100 nan 8.280 nan 0.000 0.505 146 N N 0.340 118.939 118.700 -0.169 0.000 2.166 146 N HA -0.176 4.564 4.740 0.000 0.000 0.186 146 N C 1.739 177.090 175.510 -0.264 0.000 1.019 146 N CA 1.707 54.622 53.050 -0.224 0.000 0.856 146 N CB -0.402 38.057 38.487 -0.047 0.000 0.993 146 N HN 0.609 nan 8.380 nan 0.000 0.426 147 Q N 0.124 119.760 119.800 -0.274 0.000 2.167 147 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 147 Q C 2.071 177.786 176.000 -0.474 0.000 0.970 147 Q CA 0.665 56.311 55.803 -0.262 0.000 0.855 147 Q CB 0.024 28.674 28.738 -0.147 0.000 0.911 147 Q HN 0.340 nan 8.270 nan 0.000 0.438 148 L N 0.049 120.802 121.223 -0.782 0.000 2.109 148 L HA -0.142 4.198 4.340 0.000 0.000 0.207 148 L C 2.180 178.725 176.870 -0.541 0.000 1.086 148 L CA 0.682 55.009 54.840 -0.855 0.000 0.760 148 L CB -0.178 41.288 42.059 -0.988 0.000 0.910 148 L HN 0.267 nan 8.230 nan 0.000 0.437 149 L N -0.893 120.003 121.223 -0.544 0.000 2.056 149 L HA -0.264 4.076 4.340 0.000 0.000 0.207 149 L C 2.648 179.364 176.870 -0.256 0.000 1.078 149 L CA 1.273 55.853 54.840 -0.433 0.000 0.749 149 L CB -0.490 41.258 42.059 -0.519 0.000 0.901 149 L HN 0.359 nan 8.230 nan 0.000 0.433 150 H N -0.644 118.258 119.070 -0.280 0.000 2.352 150 H HA -0.165 4.392 4.556 0.000 0.000 0.299 150 H C 2.050 177.287 175.328 -0.151 0.000 1.097 150 H CA 2.083 58.024 56.048 -0.179 0.000 1.311 150 H CB -0.031 29.646 29.762 -0.142 0.000 1.377 150 H HN 0.027 nan 8.280 nan 0.000 0.504 151 V N 0.662 120.478 119.914 -0.163 0.000 2.427 151 V HA -0.221 3.899 4.120 0.000 0.000 0.248 151 V C 2.734 178.706 176.094 -0.202 0.000 1.051 151 V CA 1.507 63.710 62.300 -0.162 0.000 1.048 151 V CB -1.207 30.579 31.823 -0.063 0.000 0.666 151 V HN 0.705 nan 8.190 nan 0.000 0.456 152 A N -0.596 122.091 122.820 -0.221 0.000 1.902 152 A HA -0.248 4.072 4.320 0.000 0.000 0.217 152 A C 2.566 180.041 177.584 -0.182 0.000 1.181 152 A CA 2.333 54.253 52.037 -0.194 0.000 0.623 152 A CB -0.796 18.080 19.000 -0.206 0.000 0.818 152 A HN 0.482 nan 8.150 nan 0.000 0.443 153 S N -0.783 114.790 115.700 -0.212 0.000 2.348 153 S HA -0.162 4.308 4.470 0.000 0.000 0.221 153 S C 2.008 176.486 174.600 -0.204 0.000 1.033 153 S CA 1.619 59.702 58.200 -0.196 0.000 1.010 153 S CB -0.343 62.735 63.200 -0.203 0.000 0.891 153 S HN 0.561 nan 8.310 nan 0.000 0.442 154 E N 0.929 120.957 120.200 -0.288 0.000 2.046 154 E HA -0.062 4.288 4.350 0.000 0.000 0.190 154 E C 2.243 178.753 176.600 -0.151 0.000 0.982 154 E CA 1.214 57.469 56.400 -0.241 0.000 0.800 154 E CB -0.407 29.088 29.700 -0.340 0.000 0.756 154 E HN 0.705 nan 8.360 nan 0.000 0.449 155 Q N -0.570 119.147 119.800 -0.139 0.000 2.402 155 Q HA 0.269 4.609 4.340 0.000 0.000 0.231 155 Q C 0.970 176.923 176.000 -0.077 0.000 0.888 155 Q CA 0.393 56.144 55.803 -0.086 0.000 0.938 155 Q CB 1.115 29.817 28.738 -0.060 0.000 1.086 155 Q HN 0.238 nan 8.270 nan 0.000 0.543 156 G N 1.546 110.285 108.800 -0.102 0.000 2.525 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.248 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.248 156 G C -0.441 174.398 174.900 -0.102 0.000 1.238 156 G CA -0.097 44.943 45.100 -0.100 0.000 0.926 156 G HN 0.262 nan 8.290 nan 0.000 0.574 157 S N -0.562 115.072 115.700 -0.110 0.000 2.647 157 S HA 0.586 5.056 4.470 0.000 0.000 0.300 157 S C 0.844 175.352 174.600 -0.152 0.000 1.129 157 S CA 0.491 58.586 58.200 -0.175 0.000 1.029 157 S CB 0.762 63.820 63.200 -0.236 0.000 1.007 157 S HN 1.752 nan 8.310 nan 0.000 0.484 158 F N 3.633 123.518 119.950 -0.109 0.000 2.373 158 F HA 0.096 4.623 4.527 0.000 0.000 0.300 158 F C 1.355 177.086 175.800 -0.115 0.000 1.080 158 F CA 1.336 59.267 58.000 -0.116 0.000 1.417 158 F CB -0.142 38.774 39.000 -0.139 0.000 1.070 158 F HN 0.582 nan 8.300 nan 0.000 0.546 159 D N -1.130 118.992 120.400 -0.464 0.000 2.469 159 D HA 0.192 4.833 4.640 0.000 0.000 0.213 159 D C 1.844 178.026 176.300 -0.196 0.000 1.135 159 D CA 0.531 54.352 54.000 -0.298 0.000 0.834 159 D CB 0.065 40.583 40.800 -0.469 0.000 1.009 159 D HN 0.396 nan 8.370 nan 0.000 0.507 160 G N -0.114 108.575 108.800 -0.184 0.000 2.212 160 G HA2 -0.199 3.761 3.960 0.000 0.000 0.266 160 G HA3 -0.199 3.761 3.960 0.000 0.000 0.266 160 G C 0.650 175.473 174.900 -0.128 0.000 0.978 160 G CA 0.423 45.448 45.100 -0.124 0.000 0.632 160 G HN 0.853 nan 8.290 nan 0.000 0.537 161 G N -0.998 107.699 108.800 -0.171 0.000 3.209 161 G HA2 0.669 4.629 3.960 0.000 0.000 0.236 161 G HA3 0.669 4.629 3.960 0.000 0.000 0.236 161 G C 1.201 176.000 174.900 -0.169 0.000 1.329 161 G CA 0.842 45.861 45.100 -0.135 0.000 1.015 161 G HN 1.179 nan 8.290 nan 0.000 0.571 162 S N -1.451 114.177 115.700 -0.121 0.000 2.461 162 S HA -0.117 4.353 4.470 0.000 0.000 0.228 162 S C 2.000 176.496 174.600 -0.173 0.000 1.005 162 S CA 1.508 59.633 58.200 -0.124 0.000 0.942 162 S CB -0.149 63.012 63.200 -0.065 0.000 0.776 162 S HN 0.595 nan 8.310 nan 0.000 0.514 163 Q N 1.482 121.161 119.800 -0.200 0.000 2.084 163 Q HA -0.014 4.326 4.340 0.000 0.000 0.202 163 Q C 2.207 177.922 176.000 -0.475 0.000 0.978 163 Q CA 1.675 57.306 55.803 -0.286 0.000 0.844 163 Q CB -0.920 27.681 28.738 -0.229 0.000 0.898 163 Q HN 0.686 nan 8.270 nan 0.000 0.426 164 G N 1.033 109.417 108.800 -0.694 0.000 2.421 164 G HA2 -0.271 3.690 3.960 0.000 0.000 0.216 164 G HA3 -0.271 3.690 3.960 0.000 0.000 0.216 164 G C 1.317 175.909 174.900 -0.513 0.000 1.171 164 G CA 0.882 45.246 45.100 -1.226 0.000 0.775 164 G HN 0.376 nan 8.290 nan 0.000 0.543 165 L N 0.615 121.634 121.223 -0.339 0.000 1.994 165 L HA 0.071 4.411 4.340 0.000 0.000 0.208 165 L C 2.753 179.562 176.870 -0.101 0.000 1.071 165 L CA 1.466 56.195 54.840 -0.185 0.000 0.745 165 L CB -0.603 41.340 42.059 -0.193 0.000 0.892 165 L HN 0.225 nan 8.230 nan 0.000 0.431 166 L N -0.470 120.698 121.223 -0.091 0.000 2.083 166 L HA -0.203 4.137 4.340 0.000 0.000 0.209 166 L C 2.358 179.365 176.870 0.228 0.000 1.083 166 L CA 1.235 56.154 54.840 0.131 0.000 0.752 166 L CB -0.818 41.344 42.059 0.172 0.000 0.899 166 L HN 0.412 nan 8.230 nan 0.000 0.433 167 N N -0.616 117.993 118.700 -0.152 0.000 2.244 167 N HA -0.118 4.622 4.740 0.000 0.000 0.183 167 N C 1.766 177.343 175.510 0.111 0.000 1.016 167 N CA 1.719 54.667 53.050 -0.170 0.000 0.866 167 N CB -0.009 38.296 38.487 -0.303 0.000 0.980 167 N HN 0.329 nan 8.380 nan 0.000 0.430 168 T N 0.503 115.128 114.554 0.117 0.000 2.777 168 T HA -0.069 4.282 4.350 0.000 0.000 0.266 168 T C 1.623 176.361 174.700 0.064 0.000 1.040 168 T CA 0.633 62.799 62.100 0.110 0.000 1.141 168 T CB -0.289 68.645 68.868 0.109 0.000 0.868 168 T HN 0.195 nan 8.240 nan 0.000 0.444 169 F N 0.770 120.643 119.950 -0.128 0.000 2.128 169 F HA 0.180 4.707 4.527 0.000 0.000 0.295 169 F C 0.462 176.067 175.800 -0.326 0.000 1.100 169 F CA 0.880 58.687 58.000 -0.321 0.000 1.260 169 F CB 0.019 38.666 39.000 -0.587 0.000 1.009 169 F HN 0.053 nan 8.300 nan 0.000 0.476 170 F N 2.123 122.189 119.950 0.193 0.000 2.640 170 F HA 0.157 4.685 4.527 0.000 0.000 0.331 170 F C 0.981 176.941 175.800 0.266 0.000 1.200 170 F CA -0.696 57.420 58.000 0.193 0.000 1.278 170 F CB -0.560 38.639 39.000 0.331 0.000 1.571 170 F HN 0.088 nan 8.300 nan 0.000 0.576 171 N N -0.682 118.151 118.700 0.222 0.000 2.515 171 N HA -0.140 4.600 4.740 0.000 0.000 0.185 171 N C 1.395 177.053 175.510 0.246 0.000 1.109 171 N CA 0.899 54.079 53.050 0.217 0.000 0.903 171 N CB -0.455 38.084 38.487 0.088 0.000 0.969 171 N HN 0.341 nan 8.380 nan 0.000 0.450 172 S N -1.979 113.874 115.700 0.255 0.000 2.558 172 S HA 0.007 4.477 4.470 0.000 0.000 0.217 172 S C 1.508 176.276 174.600 0.279 0.000 0.975 172 S CA -0.551 57.775 58.200 0.210 0.000 0.912 172 S CB -0.771 62.512 63.200 0.139 0.000 0.776 172 S HN 0.501 nan 8.310 nan 0.000 0.526 173 W N 2.873 124.312 121.300 0.231 0.000 2.304 173 W HA -0.260 4.400 4.660 0.000 0.000 0.315 173 W C 2.356 179.061 176.519 0.311 0.000 1.233 173 W CA 2.223 59.724 57.345 0.260 0.000 1.261 173 W CB -0.682 28.997 29.460 0.366 0.000 1.150 173 W HN 0.375 nan 8.180 nan 0.000 0.494 174 A N -0.928 122.095 122.820 0.338 0.000 2.015 174 A HA -0.134 4.186 4.320 0.000 0.000 0.219 174 A C 1.815 179.391 177.584 -0.014 0.000 1.163 174 A CA 2.353 54.456 52.037 0.110 0.000 0.646 174 A CB -1.213 17.983 19.000 0.325 0.000 0.806 174 A HN 0.437 nan 8.150 nan 0.000 0.448 175 T N -4.745 109.818 114.554 0.016 0.000 3.040 175 T HA 0.323 4.673 4.350 0.000 0.000 0.266 175 T C 0.162 174.833 174.700 -0.050 0.000 1.005 175 T CA 0.418 62.502 62.100 -0.026 0.000 0.906 175 T CB 0.187 69.065 68.868 0.016 0.000 1.082 175 T HN 0.123 nan 8.240 nan 0.000 0.531 176 T N 2.470 116.993 114.554 -0.053 0.000 2.916 176 T HA 0.514 4.864 4.350 0.000 0.000 0.298 176 T C -1.490 173.171 174.700 -0.066 0.000 1.031 176 T CA -0.503 61.572 62.100 -0.041 0.000 0.993 176 T CB 1.671 70.551 68.868 0.019 0.000 1.045 176 T HN 0.200 nan 8.240 nan 0.000 0.454 177 D N 1.403 121.761 120.400 -0.070 0.000 4.478 177 D HA -0.151 4.489 4.640 0.000 0.000 0.238 177 D C 0.524 176.761 176.300 -0.106 0.000 1.056 177 D CA 0.070 54.033 54.000 -0.062 0.000 1.245 177 D CB -0.399 40.395 40.800 -0.009 0.000 0.794 177 D HN 0.577 nan 8.370 nan 0.000 0.394 178 I N 3.796 124.275 120.570 -0.152 0.000 2.530 178 I HA -0.181 3.989 4.170 0.000 0.000 0.257 178 I C 2.274 178.346 176.117 -0.075 0.000 1.179 178 I CA 1.177 62.351 61.300 -0.211 0.000 1.440 178 I CB 0.021 37.905 38.000 -0.193 0.000 1.087 178 I HN 0.347 nan 8.210 nan 0.000 0.440 179 R N 0.493 120.973 120.500 -0.034 0.000 2.189 179 R HA -0.070 4.270 4.340 0.000 0.000 0.223 179 R C 1.801 178.123 176.300 0.037 0.000 1.092 179 R CA 0.815 56.914 56.100 -0.001 0.000 0.989 179 R CB -0.328 29.967 30.300 -0.008 0.000 0.876 179 R HN 0.435 nan 8.270 nan 0.000 0.457 180 K N -0.373 120.067 120.400 0.066 0.000 2.487 180 K HA 0.024 4.344 4.320 0.000 0.000 0.192 180 K C 0.113 176.891 176.600 0.296 0.000 1.027 180 K CA 0.188 56.559 56.287 0.140 0.000 1.054 180 K CB 0.161 32.752 32.500 0.152 0.000 0.824 180 K HN 0.251 nan 8.250 nan 0.000 0.510 181 H N 1.401 120.504 119.070 0.056 0.000 2.787 181 H HA 0.155 4.711 4.556 0.000 0.000 0.275 181 H C -0.275 175.150 175.328 0.162 0.000 1.183 181 H CA -0.431 55.721 56.048 0.172 0.000 1.290 181 H CB 0.394 30.123 29.762 -0.056 0.000 1.438 181 H HN -0.015 nan 8.280 nan 0.000 0.487 182 L N 5.761 127.135 121.223 0.253 0.000 2.426 182 L HA 0.127 4.467 4.340 0.000 0.000 0.271 182 L C -1.947 175.059 176.870 0.227 0.000 1.169 182 L CA -1.856 53.050 54.840 0.110 0.000 0.836 182 L CB 0.220 42.294 42.059 0.024 0.000 1.112 182 L HN 0.344 nan 8.230 nan 0.000 0.465 183 P HA -0.080 nan 4.420 nan 0.000 0.266 183 P C 0.456 177.996 177.300 0.399 0.000 1.195 183 P CA 0.206 63.501 63.100 0.325 0.000 0.768 183 P CB 0.364 32.290 31.700 0.375 0.000 0.838 184 F N 4.125 124.174 119.950 0.166 0.000 2.192 184 F HA -0.228 4.300 4.527 0.000 0.000 0.301 184 F C 1.743 177.611 175.800 0.112 0.000 1.079 184 F CA 0.959 59.042 58.000 0.138 0.000 1.303 184 F CB -0.069 38.986 39.000 0.093 0.000 1.024 184 F HN 0.282 nan 8.300 nan 0.000 0.494 185 I N -2.585 118.012 120.570 0.045 0.000 3.083 185 I HA -0.237 3.933 4.170 0.000 0.000 0.273 185 I C 1.063 177.041 176.117 -0.233 0.000 1.297 185 I CA 1.121 62.328 61.300 -0.155 0.000 1.452 185 I CB -1.000 36.917 38.000 -0.138 0.000 1.078 185 I HN 0.087 nan 8.210 nan 0.000 0.484 186 Y N 1.212 121.462 120.300 -0.082 0.000 2.466 186 Y HA 0.208 4.759 4.550 0.000 0.000 0.272 186 Y C 0.803 176.646 175.900 -0.095 0.000 1.169 186 Y CA -0.024 58.035 58.100 -0.067 0.000 1.285 186 Y CB 0.268 38.722 38.460 -0.010 0.000 1.078 186 Y HN 0.317 nan 8.280 nan 0.000 0.523 187 N N 0.424 119.097 118.700 -0.046 0.000 2.725 187 N HA 0.028 4.768 4.740 0.000 0.000 0.225 187 N C -1.924 173.377 175.510 -0.349 0.000 1.465 187 N CA -0.181 52.818 53.050 -0.085 0.000 0.830 187 N CB -0.297 38.238 38.487 0.081 0.000 1.460 187 N HN 0.023 nan 8.380 nan 0.000 0.538 188 L N 1.636 122.548 121.223 -0.518 0.000 2.407 188 L HA 0.374 4.714 4.340 0.000 0.000 0.282 188 L C 0.401 176.987 176.870 -0.474 0.000 1.110 188 L CA 0.224 54.583 54.840 -0.803 0.000 0.863 188 L CB 0.392 42.101 42.059 -0.583 0.000 1.207 188 L HN 0.343 nan 8.230 nan 0.000 0.454 189 S N 2.408 117.907 115.700 -0.335 0.000 2.498 189 S HA 0.036 4.506 4.470 0.000 0.000 0.281 189 S C 1.558 176.082 174.600 -0.127 0.000 1.265 189 S CA 0.132 58.280 58.200 -0.087 0.000 1.071 189 S CB 0.402 63.685 63.200 0.140 0.000 0.894 189 S HN 0.885 nan 8.310 nan 0.000 0.491 190 S N 6.226 121.820 115.700 -0.178 0.000 2.419 190 S HA -0.124 4.346 4.470 0.000 0.000 0.235 190 S C 1.746 176.347 174.600 0.003 0.000 1.019 190 S CA 0.693 58.830 58.200 -0.105 0.000 0.982 190 S CB -0.433 62.733 63.200 -0.058 0.000 0.789 190 S HN 0.763 nan 8.310 nan 0.000 0.490 191 I N 2.376 122.921 120.570 -0.041 0.000 2.202 191 I HA -0.072 4.098 4.170 0.000 0.000 0.242 191 I C 2.568 178.424 176.117 -0.435 0.000 1.091 191 I CA 1.066 62.223 61.300 -0.238 0.000 1.368 191 I CB -1.827 36.117 38.000 -0.094 0.000 1.058 191 I HN 0.318 nan 8.210 nan 0.000 0.410 192 S N 0.946 116.569 115.700 -0.129 0.000 2.419 192 S HA -0.068 4.402 4.470 0.000 0.000 0.233 192 S C 2.050 176.610 174.600 -0.067 0.000 1.016 192 S CA 0.965 59.165 58.200 -0.001 0.000 0.974 192 S CB -0.224 63.143 63.200 0.278 0.000 0.786 192 S HN 0.360 nan 8.310 nan 0.000 0.492 193 I N 0.691 121.134 120.570 -0.211 0.000 2.133 193 I HA -0.187 3.983 4.170 0.000 0.000 0.238 193 I C 2.361 178.242 176.117 -0.394 0.000 1.074 193 I CA 1.401 62.396 61.300 -0.508 0.000 1.342 193 I CB -0.483 37.136 38.000 -0.634 0.000 1.053 193 I HN 0.449 nan 8.210 nan 0.000 0.404 194 Y N -0.214 119.982 120.300 -0.173 0.000 2.561 194 Y HA 0.171 4.722 4.550 0.000 0.000 0.291 194 Y C 2.040 177.954 175.900 0.023 0.000 1.141 194 Y CA 0.141 58.205 58.100 -0.060 0.000 1.303 194 Y CB -0.762 37.694 38.460 -0.006 0.000 1.015 194 Y HN -0.045 nan 8.280 nan 0.000 0.547 195 S N -0.579 114.925 115.700 -0.326 0.000 2.440 195 S HA -0.026 4.444 4.470 0.000 0.000 0.194 195 S C 0.202 174.854 174.600 0.087 0.000 0.952 195 S CA 0.022 58.135 58.200 -0.145 0.000 0.898 195 S CB -0.715 62.315 63.200 -0.283 0.000 0.875 195 S HN 0.381 nan 8.310 nan 0.000 0.581 196 Y N 3.848 124.125 120.300 -0.038 0.000 2.758 196 Y HA 0.209 4.759 4.550 0.000 0.000 0.351 196 Y C 1.015 176.980 175.900 0.110 0.000 1.214 196 Y CA -1.702 56.424 58.100 0.043 0.000 1.983 196 Y CB -1.151 37.342 38.460 0.056 0.000 2.062 196 Y HN 0.115 nan 8.280 nan 0.000 0.416 197 L N 4.942 126.346 121.223 0.300 0.000 2.013 197 L HA -0.152 4.188 4.340 0.000 0.000 0.212 197 L C -0.756 176.222 176.870 0.181 0.000 1.073 197 L CA 2.054 57.037 54.840 0.238 0.000 0.753 197 L CB -1.422 40.756 42.059 0.198 0.000 0.890 197 L HN 0.273 nan 8.230 nan 0.000 0.432 198 P HA -0.188 nan 4.420 nan 0.000 0.214 198 P C 1.567 178.776 177.300 -0.152 0.000 1.163 198 P CA 2.248 65.385 63.100 0.062 0.000 0.889 198 P CB -0.253 31.578 31.700 0.219 0.000 0.790 199 A N -1.264 121.261 122.820 -0.492 0.000 1.933 199 A HA -0.207 4.113 4.320 0.000 0.000 0.218 199 A C 2.159 179.646 177.584 -0.162 0.000 1.175 199 A CA 1.494 53.232 52.037 -0.498 0.000 0.628 199 A CB -1.833 16.478 19.000 -1.149 0.000 0.814 199 A HN 0.157 nan 8.150 nan 0.000 0.444 200 F N 0.846 120.674 119.950 -0.203 0.000 2.113 200 F HA -0.101 4.426 4.527 0.000 0.000 0.297 200 F C 2.060 177.806 175.800 -0.090 0.000 1.103 200 F CA 1.995 59.952 58.000 -0.072 0.000 1.248 200 F CB -0.233 38.735 39.000 -0.053 0.000 0.999 200 F HN 0.124 nan 8.300 nan 0.000 0.475 201 K N 0.073 120.326 120.400 -0.246 0.000 2.209 201 K HA -0.118 4.202 4.320 0.000 0.000 0.204 201 K C 2.207 178.571 176.600 -0.393 0.000 1.048 201 K CA 1.114 57.217 56.287 -0.306 0.000 0.940 201 K CB -0.426 32.011 32.500 -0.104 0.000 0.729 201 K HN 0.379 nan 8.250 nan 0.000 0.451 202 A N 0.228 122.755 122.820 -0.488 0.000 1.903 202 A HA 0.009 4.330 4.320 0.000 0.000 0.213 202 A C 1.509 178.583 177.584 -0.849 0.000 1.185 202 A CA 0.915 52.496 52.037 -0.760 0.000 0.628 202 A CB -0.149 18.172 19.000 -1.132 0.000 0.830 202 A HN 0.252 nan 8.150 nan 0.000 0.446 203 F N -1.363 118.477 119.950 -0.184 0.000 2.746 203 F HA 0.265 4.792 4.527 0.000 0.000 0.313 203 F C 2.267 177.955 175.800 -0.186 0.000 1.095 203 F CA 0.055 57.974 58.000 -0.135 0.000 1.224 203 F CB -0.097 38.872 39.000 -0.052 0.000 1.060 203 F HN 0.225 nan 8.300 nan 0.000 0.584 204 G N 0.739 109.363 108.800 -0.294 0.000 2.485 204 G HA2 -0.235 3.725 3.960 0.000 0.000 0.221 204 G HA3 -0.235 3.725 3.960 0.000 0.000 0.221 204 G C 1.815 176.606 174.900 -0.182 0.000 1.115 204 G CA 0.961 45.784 45.100 -0.462 0.000 0.751 204 G HN 0.403 nan 8.290 nan 0.000 0.567 205 A N 0.653 123.360 122.820 -0.187 0.000 2.172 205 A HA 0.032 4.352 4.320 0.000 0.000 0.216 205 A C 1.894 179.482 177.584 0.006 0.000 1.154 205 A CA 1.274 53.283 52.037 -0.047 0.000 0.701 205 A CB -0.348 18.612 19.000 -0.068 0.000 0.789 205 A HN 0.535 nan 8.150 nan 0.000 0.465 206 N N 0.023 118.724 118.700 0.002 0.000 2.336 206 N HA 0.321 5.061 4.740 0.000 0.000 0.189 206 N C 0.429 175.905 175.510 -0.057 0.000 1.113 206 N CA 0.116 53.160 53.050 -0.009 0.000 0.858 206 N CB 0.168 38.666 38.487 0.019 0.000 0.970 206 N HN 0.427 nan 8.380 nan 0.000 0.471 207 A N 1.358 124.159 122.820 -0.031 0.000 2.567 207 A HA -0.019 4.302 4.320 0.000 0.000 0.240 207 A C 0.937 178.413 177.584 -0.179 0.000 1.053 207 A CA 0.456 52.426 52.037 -0.111 0.000 0.755 207 A CB 0.357 19.309 19.000 -0.079 0.000 0.978 207 A HN 0.284 nan 8.150 nan 0.000 0.507 208 K N 1.054 121.278 120.400 -0.293 0.000 2.399 208 K HA 0.302 4.622 4.320 0.000 0.000 0.196 208 K C -0.686 175.745 176.600 -0.281 0.000 1.117 208 K CA 0.399 56.488 56.287 -0.330 0.000 0.965 208 K CB 0.828 33.009 32.500 -0.532 0.000 0.983 208 K HN 0.468 nan 8.250 nan 0.000 0.531 209 V N 1.914 121.661 119.914 -0.278 0.000 2.733 209 V HA 0.277 4.397 4.120 0.000 0.000 0.306 209 V C -0.873 175.029 176.094 -0.319 0.000 1.084 209 V CA -0.984 61.178 62.300 -0.230 0.000 0.905 209 V CB 2.323 34.064 31.823 -0.136 0.000 1.010 209 V HN -0.208 nan 8.190 nan 0.000 0.424 210 V N 3.337 123.035 119.914 -0.361 0.000 2.459 210 V HA 0.464 4.585 4.120 0.000 0.000 0.295 210 V C -0.404 175.431 176.094 -0.433 0.000 1.029 210 V CA -0.563 61.397 62.300 -0.566 0.000 0.874 210 V CB 1.641 32.926 31.823 -0.895 0.000 0.985 210 V HN 0.951 nan 8.190 nan 0.000 0.438 211 H N 4.327 123.090 119.070 -0.511 0.000 2.638 211 H HA 0.429 4.985 4.556 0.000 0.000 0.317 211 H C -1.046 174.086 175.328 -0.327 0.000 1.006 211 H CA -0.931 54.945 56.048 -0.286 0.000 1.222 211 H CB 0.758 30.451 29.762 -0.115 0.000 1.419 211 H HN 0.593 nan 8.280 nan 0.000 0.489 212 F N 6.778 126.811 119.950 0.138 0.000 2.652 212 F HA 0.054 4.582 4.527 0.000 0.000 0.352 212 F C 1.102 176.837 175.800 -0.108 0.000 1.259 212 F CA -0.243 57.735 58.000 -0.037 0.000 1.249 212 F CB 0.174 39.089 39.000 -0.141 0.000 1.628 212 F HN 0.551 nan 8.300 nan 0.000 0.654 213 L N 1.409 122.563 121.223 -0.115 0.000 2.141 213 L HA -0.025 4.315 4.340 0.000 0.000 0.209 213 L C 2.201 179.054 176.870 -0.030 0.000 1.094 213 L CA 0.550 55.285 54.840 -0.174 0.000 0.763 213 L CB -0.682 41.225 42.059 -0.254 0.000 0.908 213 L HN 0.641 nan 8.230 nan 0.000 0.437 214 G N -0.795 108.021 108.800 0.027 0.000 2.597 214 G HA2 -0.133 3.827 3.960 0.000 0.000 0.283 214 G HA3 -0.133 3.827 3.960 0.000 0.000 0.283 214 G C 0.590 175.489 174.900 -0.002 0.000 1.319 214 G CA -0.187 44.934 45.100 0.035 0.000 1.054 214 G HN 0.245 nan 8.290 nan 0.000 0.583 215 Q N -1.215 118.578 119.800 -0.012 0.000 2.123 215 Q HA -0.020 4.320 4.340 0.000 0.000 0.199 215 Q C 0.921 176.857 176.000 -0.107 0.000 0.966 215 Q CA 1.033 56.816 55.803 -0.033 0.000 0.845 215 Q CB -0.039 28.682 28.738 -0.029 0.000 0.907 215 Q HN 0.447 nan 8.270 nan 0.000 0.439 216 T N 2.534 117.004 114.554 -0.140 0.000 2.727 216 T HA 0.162 4.512 4.350 0.000 0.000 0.295 216 T C -0.034 174.485 174.700 -0.301 0.000 0.915 216 T CA -0.310 61.630 62.100 -0.266 0.000 1.066 216 T CB 0.646 69.324 68.868 -0.317 0.000 0.891 216 T HN -0.068 nan 8.240 nan 0.000 0.516 217 K N 3.944 123.989 120.400 -0.591 0.000 2.098 217 K HA 0.289 4.610 4.320 0.000 0.000 0.244 217 K C -1.745 174.256 176.600 -0.998 0.000 1.014 217 K CA -2.677 52.997 56.287 -1.022 0.000 0.917 217 K CB 0.423 31.732 32.500 -1.985 0.000 1.072 217 K HN 0.080 nan 8.250 nan 0.000 0.477 218 P HA -0.144 nan 4.420 nan 0.000 0.216 218 P C 0.770 177.634 177.300 -0.727 0.000 1.150 218 P CA 1.483 63.841 63.100 -1.238 0.000 0.843 218 P CB -0.092 30.030 31.700 -2.630 0.000 0.787 219 W N -1.501 119.302 121.300 -0.829 0.000 2.961 219 W HA 0.112 4.772 4.660 0.000 0.000 0.240 219 W C 0.899 177.380 176.519 -0.063 0.000 1.305 219 W CA 0.136 57.224 57.345 -0.428 0.000 1.465 219 W CB -1.794 27.392 29.460 -0.457 0.000 1.135 219 W HN -0.139 nan 8.180 nan 0.000 0.688 220 N N -0.291 118.299 118.700 -0.183 0.000 2.336 220 N HA 0.016 4.756 4.740 0.000 0.000 0.189 220 N C -0.752 174.637 175.510 -0.202 0.000 1.113 220 N CA 0.188 53.127 53.050 -0.184 0.000 0.858 220 N CB -0.264 37.989 38.487 -0.390 0.000 0.970 220 N HN 0.193 nan 8.380 nan 0.000 0.471 221 Y N 0.120 120.434 120.300 0.025 0.000 2.432 221 Y HA 0.332 4.882 4.550 0.000 0.000 0.322 221 Y C 0.877 176.743 175.900 -0.057 0.000 1.246 221 Y CA -0.463 57.630 58.100 -0.012 0.000 1.268 221 Y CB 1.036 39.481 38.460 -0.024 0.000 1.276 221 Y HN -0.315 nan 8.280 nan 0.000 0.499 222 T N 1.679 116.248 114.554 0.024 0.000 2.771 222 T HA 0.241 4.591 4.350 0.000 0.000 0.281 222 T C -1.701 172.840 174.700 -0.264 0.000 0.982 222 T CA -0.422 61.604 62.100 -0.123 0.000 0.978 222 T CB 0.037 68.871 68.868 -0.057 0.000 0.930 222 T HN 0.396 nan 8.240 nan 0.000 0.447 223 Y N 3.106 122.999 120.300 -0.680 0.000 2.341 223 Y HA 0.364 4.914 4.550 0.000 0.000 0.338 223 Y C -0.299 175.408 175.900 -0.322 0.000 0.965 223 Y CA -1.306 56.388 58.100 -0.677 0.000 1.108 223 Y CB 1.083 38.767 38.460 -1.294 0.000 1.180 223 Y HN 0.496 nan 8.280 nan 0.000 0.458 224 D N 4.159 124.191 120.400 -0.613 0.000 2.347 224 D HA 0.043 4.683 4.640 0.000 0.000 0.235 224 D C 0.989 176.864 176.300 -0.708 0.000 1.149 224 D CA 0.287 54.002 54.000 -0.476 0.000 0.850 224 D CB 1.568 42.179 40.800 -0.315 0.000 1.061 224 D HN 0.866 nan 8.370 nan 0.000 0.487 225 T N 1.408 115.727 114.554 -0.391 0.000 2.915 225 T HA -0.152 4.199 4.350 0.000 0.000 0.269 225 T C 1.645 176.248 174.700 -0.161 0.000 1.071 225 T CA 0.856 62.820 62.100 -0.226 0.000 1.132 225 T CB 0.190 69.065 68.868 0.012 0.000 0.878 225 T HN 0.386 nan 8.240 nan 0.000 0.479 226 K N 1.327 121.635 120.400 -0.154 0.000 2.007 226 K HA -0.085 4.236 4.320 0.000 0.000 0.206 226 K C 2.489 179.023 176.600 -0.110 0.000 1.047 226 K CA 1.715 57.942 56.287 -0.100 0.000 0.937 226 K CB -0.418 32.035 32.500 -0.079 0.000 0.718 226 K HN 0.529 nan 8.250 nan 0.000 0.438 227 T N -1.298 113.162 114.554 -0.156 0.000 3.113 227 T HA 0.096 4.446 4.350 0.000 0.000 0.256 227 T C 0.154 174.764 174.700 -0.150 0.000 1.131 227 T CA 0.134 62.154 62.100 -0.132 0.000 1.074 227 T CB -0.191 68.599 68.868 -0.130 0.000 0.944 227 T HN 0.273 nan 8.240 nan 0.000 0.516 228 K N 1.428 121.675 120.400 -0.256 0.000 3.150 228 K HA -0.144 4.176 4.320 0.000 0.000 0.267 228 K C -0.409 176.124 176.600 -0.113 0.000 1.028 228 K CA 0.622 56.781 56.287 -0.214 0.000 0.753 228 K CB -2.268 30.257 32.500 0.041 0.000 1.288 228 K HN 0.809 nan 8.250 nan 0.000 0.473 229 S N -2.072 113.423 115.700 -0.340 0.000 2.537 229 S HA 0.578 5.048 4.470 0.000 0.000 0.271 229 S C 0.004 174.532 174.600 -0.121 0.000 1.148 229 S CA -0.675 57.486 58.200 -0.064 0.000 0.868 229 S CB 1.948 65.113 63.200 -0.057 0.000 1.115 229 S HN 0.376 nan 8.310 nan 0.000 0.461 230 V N 0.592 120.531 119.914 0.041 0.000 3.051 230 V HA 0.550 4.670 4.120 0.000 0.000 0.306 230 V C 0.340 176.395 176.094 -0.064 0.000 1.083 230 V CA -0.799 61.473 62.300 -0.047 0.000 1.104 230 V CB -0.170 31.588 31.823 -0.109 0.000 1.027 230 V HN 0.971 nan 8.190 nan 0.000 0.483 231 R N 2.168 122.642 120.500 -0.044 0.000 2.410 231 R HA 0.481 4.821 4.340 0.000 0.000 0.288 231 R C 0.649 176.964 176.300 0.025 0.000 1.051 231 R CA 0.007 56.093 56.100 -0.024 0.000 1.021 231 R CB 1.354 31.634 30.300 -0.034 0.000 1.032 231 R HN 1.061 nan 8.270 nan 0.000 0.481 240 T N -2.988 111.596 114.554 0.049 0.000 3.129 240 T HA 0.108 4.458 4.350 0.000 0.000 0.251 240 T C 0.297 175.065 174.700 0.112 0.000 1.117 240 T CA 1.077 63.225 62.100 0.079 0.000 1.034 240 T CB -0.351 68.587 68.868 0.116 0.000 0.968 240 T HN 0.857 nan 8.240 nan 0.000 0.526 241 H N 1.475 120.540 119.070 -0.008 0.000 2.490 241 H HA 0.349 4.905 4.556 0.000 0.000 0.230 241 H C -2.201 173.089 175.328 -0.064 0.000 1.417 241 H CA -1.355 54.663 56.048 -0.049 0.000 1.449 241 H CB 1.422 31.126 29.762 -0.097 0.000 1.649 241 H HN -0.003 nan 8.280 nan 0.000 0.519 242 P HA -0.044 nan 4.420 nan 0.000 0.249 242 P C 0.899 178.142 177.300 -0.095 0.000 1.229 242 P CA 0.333 63.384 63.100 -0.080 0.000 0.788 242 P CB 0.558 32.206 31.700 -0.086 0.000 1.072 243 Q N -0.380 119.217 119.800 -0.338 0.000 2.173 243 Q HA -0.181 4.159 4.340 0.000 0.000 0.208 243 Q C 1.860 177.807 176.000 -0.088 0.000 0.989 243 Q CA 1.611 57.209 55.803 -0.342 0.000 0.872 243 Q CB -0.695 27.614 28.738 -0.715 0.000 0.909 243 Q HN 0.388 nan 8.270 nan 0.000 0.420 244 F N 0.056 120.147 119.950 0.235 0.000 2.234 244 F HA -0.099 4.428 4.527 0.000 0.000 0.296 244 F C 2.100 178.153 175.800 0.421 0.000 1.089 244 F CA 0.275 58.481 58.000 0.343 0.000 1.343 244 F CB -0.028 39.172 39.000 0.333 0.000 1.040 244 F HN -0.005 nan 8.300 nan 0.000 0.498 245 L N 0.095 121.591 121.223 0.454 0.000 2.083 245 L HA -0.230 4.110 4.340 0.000 0.000 0.209 245 L C 1.972 179.046 176.870 0.340 0.000 1.083 245 L CA 0.967 55.944 54.840 0.229 0.000 0.752 245 L CB -0.594 41.422 42.059 -0.072 0.000 0.899 245 L HN 0.150 nan 8.230 nan 0.000 0.433 246 N N -0.557 118.309 118.700 0.277 0.000 2.244 246 N HA -0.120 4.620 4.740 0.000 0.000 0.183 246 N C 1.815 177.501 175.510 0.295 0.000 1.016 246 N CA 0.972 54.208 53.050 0.309 0.000 0.866 246 N CB -0.300 38.329 38.487 0.236 0.000 0.980 246 N HN 0.128 nan 8.380 nan 0.000 0.430 247 V N -0.266 119.833 119.914 0.308 0.000 2.323 247 V HA -0.172 3.948 4.120 0.000 0.000 0.244 247 V C 2.008 178.252 176.094 0.249 0.000 1.041 247 V CA 1.180 63.646 62.300 0.276 0.000 1.025 247 V CB -0.627 31.398 31.823 0.336 0.000 0.656 247 V HN 0.362 nan 8.190 nan 0.000 0.451 248 W N -0.229 121.149 121.300 0.130 0.000 2.317 248 W HA -0.255 4.405 4.660 0.000 0.000 0.318 248 W C 2.243 178.680 176.519 -0.138 0.000 1.227 248 W CA 1.920 59.255 57.345 -0.017 0.000 1.269 248 W CB -0.397 28.961 29.460 -0.170 0.000 1.155 248 W HN 0.278 nan 8.180 nan 0.000 0.484 249 W N 0.397 121.802 121.300 0.176 0.000 2.402 249 W HA -0.158 4.502 4.660 0.000 0.000 0.286 249 W C 2.293 178.624 176.519 -0.313 0.000 1.221 249 W CA 1.720 58.944 57.345 -0.202 0.000 1.257 249 W CB -0.782 28.141 29.460 -0.896 0.000 1.120 249 W HN -0.067 nan 8.180 nan 0.000 0.551 250 D N 0.168 120.598 120.400 0.051 0.000 2.117 250 D HA -0.175 4.465 4.640 0.000 0.000 0.198 250 D C 1.875 178.190 176.300 0.024 0.000 0.982 250 D CA 1.528 55.594 54.000 0.110 0.000 0.828 250 D CB -0.272 40.619 40.800 0.153 0.000 0.967 250 D HN 0.106 nan 8.370 nan 0.000 0.464 251 I N -0.451 120.082 120.570 -0.061 0.000 2.252 251 I HA -0.169 4.001 4.170 0.000 0.000 0.245 251 I C 2.025 178.026 176.117 -0.192 0.000 1.102 251 I CA 0.520 61.736 61.300 -0.141 0.000 1.385 251 I CB -0.341 37.535 38.000 -0.207 0.000 1.064 251 I HN 0.023 nan 8.210 nan 0.000 0.414 252 F N 1.842 121.504 119.950 -0.479 0.000 2.102 252 F HA -0.246 4.281 4.527 0.000 0.000 0.298 252 F C 2.565 178.251 175.800 -0.191 0.000 1.105 252 F CA 2.023 59.722 58.000 -0.503 0.000 1.239 252 F CB -0.585 37.899 39.000 -0.860 0.000 0.991 252 F HN -0.054 nan 8.300 nan 0.000 0.474 253 T N -0.915 113.641 114.554 0.003 0.000 2.777 253 T HA -0.139 4.211 4.350 0.000 0.000 0.266 253 T C 1.870 176.549 174.700 -0.035 0.000 1.040 253 T CA 1.991 64.126 62.100 0.058 0.000 1.141 253 T CB -0.528 68.513 68.868 0.288 0.000 0.868 253 T HN 0.276 nan 8.240 nan 0.000 0.444 254 T N 1.353 115.886 114.554 -0.034 0.000 2.809 254 T HA 0.016 4.366 4.350 0.000 0.000 0.260 254 T C 2.277 176.917 174.700 -0.100 0.000 1.039 254 T CA 1.204 63.275 62.100 -0.047 0.000 1.141 254 T CB -0.103 68.751 68.868 -0.024 0.000 0.869 254 T HN 0.297 nan 8.240 nan 0.000 0.437 255 S N 0.146 115.761 115.700 -0.142 0.000 2.545 255 S HA 0.162 4.633 4.470 0.000 0.000 0.232 255 S C 2.197 176.680 174.600 -0.195 0.000 1.070 255 S CA -0.032 58.077 58.200 -0.153 0.000 0.923 255 S CB 0.076 63.191 63.200 -0.142 0.000 0.806 255 S HN 0.206 nan 8.310 nan 0.000 0.506 256 V N 1.802 121.542 119.914 -0.290 0.000 2.331 256 V HA -0.043 4.078 4.120 0.000 0.000 0.242 256 V C 2.326 178.165 176.094 -0.425 0.000 1.034 256 V CA 1.141 63.228 62.300 -0.354 0.000 1.027 256 V CB -0.747 30.826 31.823 -0.417 0.000 0.667 256 V HN 0.288 nan 8.190 nan 0.000 0.457 257 V N 1.475 121.018 119.914 -0.618 0.000 2.255 257 V HA -0.163 3.957 4.120 0.000 0.000 0.247 257 V C 0.338 176.302 176.094 -0.216 0.000 1.051 257 V CA 2.714 64.745 62.300 -0.448 0.000 1.018 257 V CB -2.027 29.560 31.823 -0.393 0.000 0.641 257 V HN 0.522 nan 8.190 nan 0.000 0.445 258 P HA -0.159 nan 4.420 nan 0.000 0.218 258 P C 1.946 179.162 177.300 -0.139 0.000 1.149 258 P CA 1.271 64.294 63.100 -0.128 0.000 0.817 258 P CB -0.035 31.598 31.700 -0.111 0.000 0.785 259 L N -0.373 120.767 121.223 -0.139 0.000 2.093 259 L HA -0.065 4.276 4.340 0.000 0.000 0.208 259 L C 2.387 179.211 176.870 -0.076 0.000 1.085 259 L CA 1.556 56.324 54.840 -0.120 0.000 0.755 259 L CB -1.403 40.618 42.059 -0.063 0.000 0.904 259 L HN -0.173 nan 8.230 nan 0.000 0.435 260 L N -0.859 120.361 121.223 -0.006 0.000 2.376 260 L HA -0.107 4.234 4.340 0.000 0.000 0.219 260 L C 2.176 179.098 176.870 0.086 0.000 1.133 260 L CA 0.293 55.217 54.840 0.140 0.000 0.816 260 L CB -0.483 41.613 42.059 0.062 0.000 0.933 260 L HN 0.344 nan 8.230 nan 0.000 0.449 261 Q N -0.351 119.414 119.800 -0.058 0.000 2.389 261 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 261 Q C 2.004 177.903 176.000 -0.168 0.000 0.944 261 Q CA 0.612 56.372 55.803 -0.073 0.000 0.908 261 Q CB -0.001 28.693 28.738 -0.073 0.000 1.002 261 Q HN 0.527 nan 8.270 nan 0.000 0.493 262 Q N -0.247 119.325 119.800 -0.381 0.000 2.291 262 Q HA -0.009 4.331 4.340 0.000 0.000 0.205 262 Q C 0.407 176.043 176.000 -0.607 0.000 0.970 262 Q CA 0.687 56.149 55.803 -0.569 0.000 0.876 262 Q CB -0.027 28.209 28.738 -0.836 0.000 0.935 262 Q HN 0.317 nan 8.270 nan 0.000 0.455 263 F N 0.000 119.939 119.950 -0.018 0.000 2.286 263 F HA 0.000 4.527 4.527 0.000 0.000 0.279 263 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 263 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 263 F HN 0.000 nan 8.300 nan 0.000 0.574