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 1v7n_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IRSKVNNHAI HYAESVKGRF TVSRDDSKSS VYLQMNSLRA EDTGIYYcSG DATA SEQUENCE WSFLYWGQGT LVTVSAAKTT PPSVYPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSST WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRD 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.561 176.600 -0.066 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 1 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 2 V N 1.045 120.881 119.914 -0.130 0.000 2.406 2 V HA 0.767 4.943 4.120 0.093 0.000 0.272 2 V C -0.410 175.628 176.094 -0.094 0.000 1.043 2 V CA -0.218 61.981 62.300 -0.169 0.000 0.915 2 V CB 1.263 32.745 31.823 -0.567 0.000 0.988 2 V HN 0.253 nan 8.190 nan 0.000 0.466 3 K N 6.493 126.889 120.400 -0.006 0.000 2.579 3 K HA 0.530 4.906 4.320 0.093 0.000 0.250 3 K C -1.510 175.132 176.600 0.069 0.000 0.952 3 K CA -0.609 55.694 56.287 0.028 0.000 0.857 3 K CB 1.607 34.115 32.500 0.014 0.000 1.123 3 K HN 0.846 nan 8.250 nan 0.000 0.433 4 L N 3.093 124.376 121.223 0.101 0.000 2.276 4 L HA 0.445 4.841 4.340 0.093 0.000 0.286 4 L C -0.188 176.751 176.870 0.116 0.000 1.024 4 L CA -0.607 54.301 54.840 0.114 0.000 0.826 4 L CB 1.294 43.429 42.059 0.126 0.000 1.211 4 L HN 0.379 nan 8.230 nan 0.000 0.422 5 E N 3.854 124.114 120.200 0.100 0.000 2.063 5 E HA 0.150 4.556 4.350 0.093 0.000 0.265 5 E C -0.462 176.217 176.600 0.131 0.000 0.919 5 E CA -0.555 55.908 56.400 0.105 0.000 0.756 5 E CB 1.009 30.754 29.700 0.076 0.000 1.120 5 E HN 0.484 nan 8.360 nan 0.000 0.414 6 E N 1.983 122.289 120.200 0.177 0.000 2.371 6 E HA 0.335 4.741 4.350 0.093 0.000 0.257 6 E C -0.168 176.536 176.600 0.174 0.000 1.134 6 E CA -0.502 56.045 56.400 0.245 0.000 0.919 6 E CB 1.289 31.235 29.700 0.410 0.000 1.025 6 E HN 0.351 nan 8.360 nan 0.000 0.438 7 S N -1.784 114.014 115.700 0.164 0.000 2.705 7 S HA 0.729 5.255 4.470 0.093 0.000 0.280 7 S C 0.587 175.216 174.600 0.049 0.000 1.174 7 S CA -0.254 57.998 58.200 0.087 0.000 0.823 7 S CB 1.472 64.713 63.200 0.069 0.000 1.162 7 S HN 1.108 nan 8.310 nan 0.000 0.487 8 G N -0.475 108.323 108.800 -0.005 0.000 2.284 8 G HA2 0.062 4.078 3.960 0.093 0.000 0.201 8 G HA3 0.062 4.078 3.960 0.093 0.000 0.201 8 G C 0.709 175.550 174.900 -0.098 0.000 0.998 8 G CA 0.071 45.141 45.100 -0.050 0.000 0.651 8 G HN 1.633 nan 8.290 nan 0.000 0.489 9 G N 0.427 109.167 108.800 -0.101 0.000 2.464 9 G HA2 0.588 4.604 3.960 0.093 0.000 0.231 9 G HA3 0.588 4.604 3.960 0.093 0.000 0.231 9 G C 0.577 175.411 174.900 -0.110 0.000 1.267 9 G CA 1.097 46.123 45.100 -0.123 0.000 0.863 9 G HN 1.633 nan 8.290 nan 0.000 0.559 10 G N -0.180 108.550 108.800 -0.116 0.000 2.495 10 G HA2 0.434 4.450 3.960 0.093 0.000 0.294 10 G HA3 0.434 4.450 3.960 0.093 0.000 0.294 10 G C -1.186 173.672 174.900 -0.071 0.000 1.397 10 G CA -1.089 43.955 45.100 -0.093 0.000 0.790 10 G HN 0.710 nan 8.290 nan 0.000 0.486 11 L N 0.952 122.154 121.223 -0.036 0.000 2.319 11 L HA 0.499 4.895 4.340 0.093 0.000 0.280 11 L C 0.023 176.895 176.870 0.003 0.000 1.099 11 L CA -0.663 54.187 54.840 0.017 0.000 0.828 11 L CB 1.085 43.194 42.059 0.084 0.000 1.150 11 L HN 0.406 nan 8.230 nan 0.000 0.442 12 V N 1.904 121.821 119.914 0.006 0.000 2.448 12 V HA 0.388 4.564 4.120 0.093 0.000 0.295 12 V C -0.195 175.918 176.094 0.032 0.000 1.025 12 V CA -1.000 61.301 62.300 0.002 0.000 0.859 12 V CB 1.361 33.169 31.823 -0.026 0.000 0.988 12 V HN 0.717 nan 8.190 nan 0.000 0.431 13 Q N 4.080 123.899 119.800 0.031 0.000 2.364 13 Q HA 0.291 4.687 4.340 0.093 0.000 0.267 13 Q C -2.261 173.754 176.000 0.025 0.000 0.999 13 Q CA -1.358 54.465 55.803 0.035 0.000 0.886 13 Q CB 0.927 29.681 28.738 0.025 0.000 1.243 13 Q HN 0.575 nan 8.270 nan 0.000 0.415 14 P HA -0.178 nan 4.420 nan 0.000 0.270 14 P C 0.279 177.586 177.300 0.012 0.000 1.181 14 P CA 1.583 64.697 63.100 0.023 0.000 0.767 14 P CB 0.249 31.962 31.700 0.021 0.000 0.799 15 G N 0.408 109.213 108.800 0.009 0.000 2.196 15 G HA2 -0.184 3.832 3.960 0.093 0.000 0.268 15 G HA3 -0.184 3.832 3.960 0.093 0.000 0.268 15 G C 0.607 175.507 174.900 -0.001 0.000 0.975 15 G CA 0.117 45.217 45.100 0.001 0.000 0.648 15 G HN 0.919 nan 8.290 nan 0.000 0.538 16 G N -0.685 108.117 108.800 0.003 0.000 2.461 16 G HA2 0.667 4.683 3.960 0.093 0.000 0.329 16 G HA3 0.667 4.683 3.960 0.093 0.000 0.329 16 G C 0.004 174.898 174.900 -0.009 0.000 1.170 16 G CA 0.524 45.620 45.100 -0.006 0.000 0.935 16 G HN 0.789 nan 8.290 nan 0.000 0.492 17 S N -0.386 115.300 115.700 -0.023 0.000 2.617 17 S HA 0.725 5.251 4.470 0.093 0.000 0.283 17 S C -0.240 174.316 174.600 -0.074 0.000 1.189 17 S CA -0.495 57.682 58.200 -0.037 0.000 1.036 17 S CB 1.640 64.818 63.200 -0.036 0.000 1.014 17 S HN 0.657 nan 8.310 nan 0.000 0.522 18 M N 1.968 121.499 119.600 -0.115 0.000 2.413 18 M HA 0.424 4.960 4.480 0.093 0.000 0.287 18 M C -1.855 174.321 176.300 -0.208 0.000 1.186 18 M CA -0.438 54.763 55.300 -0.165 0.000 0.927 18 M CB 1.924 34.392 32.600 -0.220 0.000 1.715 18 M HN 0.634 nan 8.290 nan 0.000 0.478 19 K N 4.586 124.878 120.400 -0.181 0.000 2.274 19 K HA 0.634 5.010 4.320 0.093 0.000 0.262 19 K C -1.741 174.748 176.600 -0.185 0.000 0.961 19 K CA -0.569 55.607 56.287 -0.185 0.000 0.833 19 K CB 1.145 33.564 32.500 -0.135 0.000 1.102 19 K HN 0.731 nan 8.250 nan 0.000 0.436 20 L N 2.927 123.990 121.223 -0.266 0.000 2.289 20 L HA 0.354 4.750 4.340 0.093 0.000 0.285 20 L C -0.076 176.855 176.870 0.101 0.000 1.049 20 L CA -0.643 54.065 54.840 -0.220 0.000 0.804 20 L CB 1.669 43.343 42.059 -0.642 0.000 1.195 20 L HN 0.656 nan 8.230 nan 0.000 0.428 21 S N 1.461 117.307 115.700 0.242 0.000 2.578 21 S HA 0.510 5.036 4.470 0.093 0.000 0.301 21 S C -0.879 173.953 174.600 0.386 0.000 1.091 21 S CA -0.478 57.972 58.200 0.417 0.000 1.032 21 S CB 1.875 65.292 63.200 0.362 0.000 1.064 21 S HN 0.731 nan 8.310 nan 0.000 0.508 22 c N 3.478 122.237 118.600 0.265 0.000 2.679 22 c HA 0.773 5.399 4.570 0.093 0.000 0.354 22 c C -0.288 173.822 174.090 0.033 0.000 1.067 22 c CA -0.459 55.964 56.329 0.156 0.000 1.317 22 c CB -0.913 41.630 42.510 0.055 0.000 1.843 22 c HN 0.925 nan 8.230 nan 0.000 0.459 23 A N 4.534 127.385 122.820 0.052 0.000 2.276 23 A HA 0.874 5.250 4.320 0.093 0.000 0.316 23 A C 0.103 177.712 177.584 0.042 0.000 1.229 23 A CA 0.136 52.180 52.037 0.012 0.000 0.851 23 A CB 0.834 19.843 19.000 0.015 0.000 1.165 23 A HN 1.750 nan 8.150 nan 0.000 0.513 24 A N 2.162 125.015 122.820 0.055 0.000 2.337 24 A HA 0.927 5.303 4.320 0.093 0.000 0.331 24 A C 0.202 177.746 177.584 -0.066 0.000 1.137 24 A CA 0.129 52.204 52.037 0.063 0.000 0.807 24 A CB 0.995 20.106 19.000 0.184 0.000 1.250 24 A HN 2.165 nan 8.150 nan 0.000 0.468 25 S N -0.873 114.764 115.700 -0.104 0.000 2.615 25 S HA 0.735 5.261 4.470 0.093 0.000 0.269 25 S C 0.361 174.903 174.600 -0.097 0.000 1.161 25 S CA 0.173 58.295 58.200 -0.129 0.000 0.817 25 S CB 0.965 64.128 63.200 -0.062 0.000 1.131 25 S HN 2.639 nan 8.310 nan 0.000 0.467 26 G N -0.124 108.633 108.800 -0.072 0.000 2.213 26 G HA2 -0.014 4.002 3.960 0.093 0.000 0.236 26 G HA3 -0.014 4.002 3.960 0.093 0.000 0.236 26 G C -0.139 174.820 174.900 0.097 0.000 0.991 26 G CA 0.459 45.556 45.100 -0.004 0.000 0.629 26 G HN 2.173 nan 8.290 nan 0.000 0.517 27 F N -1.559 118.348 119.950 -0.072 0.000 2.669 27 F HA 0.528 5.111 4.527 0.092 0.000 0.315 27 F C 0.290 176.131 175.800 0.069 0.000 1.109 27 F CA -0.418 57.559 58.000 -0.038 0.000 1.028 27 F CB 0.089 39.024 39.000 -0.109 0.000 1.287 27 F HN 0.398 nan 8.300 nan 0.000 0.452 28 T N 3.192 117.824 114.554 0.130 0.000 2.466 28 T HA -0.297 4.109 4.350 0.093 0.000 0.446 28 T C 0.842 175.686 174.700 0.240 0.000 0.891 28 T CA 1.493 63.712 62.100 0.198 0.000 3.941 28 T CB -1.483 67.567 68.868 0.302 0.000 0.549 28 T HN 0.706 nan 8.240 nan 0.000 0.198 29 F N 2.124 121.986 119.950 -0.146 0.000 2.134 29 F HA -0.188 4.395 4.527 0.092 0.000 0.299 29 F C 2.447 178.332 175.800 0.142 0.000 1.097 29 F CA 1.495 59.390 58.000 -0.175 0.000 1.264 29 F CB -0.373 38.471 39.000 -0.261 0.000 1.001 29 F HN 0.506 nan 8.300 nan 0.000 0.479 30 S N -0.093 115.909 115.700 0.504 0.000 2.407 30 S HA -0.289 4.237 4.470 0.093 0.000 0.235 30 S C 1.690 176.448 174.600 0.263 0.000 1.036 30 S CA 1.972 60.413 58.200 0.400 0.000 1.013 30 S CB -0.842 62.511 63.200 0.255 0.000 0.820 30 S HN 0.525 nan 8.310 nan 0.000 0.476 31 D N 1.802 122.361 120.400 0.264 0.000 2.312 31 D HA 0.298 4.994 4.640 0.093 0.000 0.211 31 D C 0.685 177.047 176.300 0.103 0.000 0.964 31 D CA 0.980 55.115 54.000 0.226 0.000 0.877 31 D CB -0.096 40.903 40.800 0.331 0.000 0.924 31 D HN 0.626 nan 8.370 nan 0.000 0.515 32 A N 0.476 123.388 122.820 0.155 0.000 2.290 32 A HA 0.362 4.738 4.320 0.093 0.000 0.310 32 A C -0.440 177.118 177.584 -0.044 0.000 1.202 32 A CA -0.610 51.406 52.037 -0.036 0.000 0.837 32 A CB 0.433 19.640 19.000 0.346 0.000 1.139 32 A HN -0.037 nan 8.150 nan 0.000 0.509 33 W N 1.923 122.976 121.300 -0.411 0.000 2.170 33 W HA 0.354 5.069 4.660 0.092 0.000 0.342 33 W C 0.211 176.576 176.519 -0.258 0.000 1.294 33 W CA -0.478 56.687 57.345 -0.300 0.000 1.246 33 W CB 0.026 29.271 29.460 -0.358 0.000 1.156 33 W HN 0.380 nan 8.180 nan 0.000 0.572 34 M N 2.333 121.941 119.600 0.013 0.000 2.528 34 M HA 0.276 4.812 4.480 0.093 0.000 0.321 34 M C -0.979 175.281 176.300 -0.066 0.000 1.153 34 M CA -0.797 54.456 55.300 -0.078 0.000 0.951 34 M CB 1.919 34.443 32.600 -0.126 0.000 1.705 34 M HN 0.267 nan 8.290 nan 0.000 0.451 35 D N 0.303 120.640 120.400 -0.105 0.000 2.601 35 D HA 0.510 5.206 4.640 0.093 0.000 0.230 35 D C -1.504 174.676 176.300 -0.200 0.000 1.106 35 D CA -0.047 53.974 54.000 0.036 0.000 0.873 35 D CB 1.250 42.309 40.800 0.431 0.000 1.515 35 D HN 0.399 nan 8.370 nan 0.000 0.468 36 W N 0.891 122.242 121.300 0.086 0.000 2.391 36 W HA 0.606 5.321 4.660 0.093 0.000 0.311 36 W C -0.692 175.858 176.519 0.051 0.000 1.087 36 W CA -0.671 56.715 57.345 0.068 0.000 1.209 36 W CB 1.387 30.885 29.460 0.062 0.000 1.273 36 W HN -0.037 nan 8.180 nan 0.000 0.482 37 V N 5.630 125.744 119.914 0.333 0.000 2.525 37 V HA 0.482 4.658 4.120 0.093 0.000 0.299 37 V C -0.260 175.988 176.094 0.257 0.000 1.034 37 V CA -1.118 61.352 62.300 0.282 0.000 0.863 37 V CB 1.568 33.544 31.823 0.256 0.000 0.999 37 V HN 0.514 nan 8.190 nan 0.000 0.423 38 R N 5.299 125.823 120.500 0.040 0.000 2.637 38 R HA 0.667 5.063 4.340 0.093 0.000 0.291 38 R C -1.175 175.089 176.300 -0.059 0.000 0.963 38 R CA -0.592 55.336 56.100 -0.286 0.000 0.901 38 R CB 2.309 31.991 30.300 -1.030 0.000 1.160 38 R HN 0.774 nan 8.270 nan 0.000 0.457 39 Q N 2.158 121.929 119.800 -0.050 0.000 2.356 39 Q HA 0.413 4.809 4.340 0.093 0.000 0.270 39 Q C -1.475 174.551 176.000 0.043 0.000 1.058 39 Q CA -0.610 55.238 55.803 0.076 0.000 0.802 39 Q CB 2.020 30.895 28.738 0.229 0.000 1.303 39 Q HN 0.906 nan 8.270 nan 0.000 0.444 40 S N 1.920 117.658 115.700 0.063 0.000 2.704 40 S HA 0.665 5.191 4.470 0.093 0.000 0.296 40 S C -2.433 172.208 174.600 0.067 0.000 1.138 40 S CA -1.179 57.062 58.200 0.068 0.000 0.875 40 S CB 1.884 65.127 63.200 0.073 0.000 1.151 40 S HN 0.561 nan 8.310 nan 0.000 0.500 41 P HA 0.174 nan 4.420 nan 0.000 0.218 41 P C 0.680 178.013 177.300 0.056 0.000 1.151 41 P CA 0.754 63.889 63.100 0.059 0.000 0.850 41 P CB 0.038 31.775 31.700 0.062 0.000 0.801 42 E N 0.843 121.079 120.200 0.060 0.000 1.999 42 E HA -0.178 4.228 4.350 0.093 0.000 0.194 42 E C 1.988 178.621 176.600 0.055 0.000 0.995 42 E CA 1.229 57.662 56.400 0.055 0.000 0.825 42 E CB -1.066 28.668 29.700 0.056 0.000 0.777 42 E HN 0.033 nan 8.360 nan 0.000 0.459 43 K N -0.060 120.377 120.400 0.061 0.000 1.987 43 K HA -0.144 4.232 4.320 0.093 0.000 0.216 43 K C 1.200 177.838 176.600 0.064 0.000 1.051 43 K CA 2.261 58.586 56.287 0.064 0.000 0.942 43 K CB -0.642 31.901 32.500 0.072 0.000 0.722 43 K HN 0.350 nan 8.250 nan 0.000 0.444 44 G N -1.089 107.751 108.800 0.065 0.000 2.893 44 G HA2 -0.194 3.822 3.960 0.093 0.000 0.222 44 G HA3 -0.194 3.822 3.960 0.093 0.000 0.222 44 G C -1.047 173.899 174.900 0.078 0.000 1.345 44 G CA -0.088 45.050 45.100 0.063 0.000 1.129 44 G HN 0.210 nan 8.290 nan 0.000 0.560 45 L N 2.542 123.813 121.223 0.080 0.000 2.318 45 L HA 0.624 5.020 4.340 0.093 0.000 0.277 45 L C -0.366 176.581 176.870 0.129 0.000 1.008 45 L CA -0.413 54.490 54.840 0.104 0.000 0.846 45 L CB 1.306 43.407 42.059 0.070 0.000 1.220 45 L HN 0.818 nan 8.230 nan 0.000 0.423 46 E N 3.350 123.646 120.200 0.159 0.000 2.274 46 E HA 0.150 4.556 4.350 0.093 0.000 0.269 46 E C -1.299 175.452 176.600 0.252 0.000 0.891 46 E CA -0.904 55.613 56.400 0.195 0.000 0.784 46 E CB 1.133 30.922 29.700 0.148 0.000 1.225 46 E HN 0.409 nan 8.360 nan 0.000 0.412 47 W N 4.881 126.264 121.300 0.138 0.000 2.158 47 W HA 0.250 4.966 4.660 0.093 0.000 0.339 47 W C -0.470 176.185 176.519 0.227 0.000 1.294 47 W CA 0.117 57.577 57.345 0.191 0.000 1.231 47 W CB 1.142 30.740 29.460 0.230 0.000 1.143 47 W HN 0.452 nan 8.180 nan 0.000 0.571 48 V N 3.981 123.628 119.914 -0.445 0.000 2.840 48 V HA 0.474 4.650 4.120 0.093 0.000 0.234 48 V C 0.756 176.481 176.094 -0.615 0.000 1.159 48 V CA 0.953 63.054 62.300 -0.332 0.000 1.194 48 V CB -0.498 31.361 31.823 0.060 0.000 0.971 48 V HN 0.753 nan 8.190 nan 0.000 0.494 49 A N 0.133 122.607 122.820 -0.576 0.000 2.583 49 A HA 0.823 5.199 4.320 0.093 0.000 0.289 49 A C -1.302 176.203 177.584 -0.133 0.000 1.151 49 A CA -0.314 51.417 52.037 -0.509 0.000 0.695 49 A CB 1.975 20.877 19.000 -0.163 0.000 1.290 49 A HN 0.374 nan 8.150 nan 0.000 0.419 50 E N -0.197 120.059 120.200 0.093 0.000 2.367 50 E HA 0.711 5.117 4.350 0.093 0.000 0.273 50 E C -1.822 174.791 176.600 0.021 0.000 0.903 50 E CA -0.591 55.952 56.400 0.239 0.000 0.764 50 E CB 2.041 32.017 29.700 0.461 0.000 1.252 50 E HN 0.724 nan 8.360 nan 0.000 0.446 51 I N 3.351 123.898 120.570 -0.038 0.000 2.590 51 I HA 0.302 4.528 4.170 0.093 0.000 0.283 51 I C -1.070 174.979 176.117 -0.114 0.000 1.154 51 I CA -0.328 60.930 61.300 -0.069 0.000 1.067 51 I CB 1.174 39.172 38.000 -0.005 0.000 1.243 51 I HN 0.732 nan 8.210 nan 0.000 0.451 52 R N 3.439 123.776 120.500 -0.272 0.000 2.582 52 R HA 0.381 4.777 4.340 0.093 0.000 0.271 52 R C 0.525 176.822 176.300 -0.005 0.000 1.078 52 R CA -0.336 55.438 56.100 -0.543 0.000 1.127 52 R CB 0.946 30.713 30.300 -0.888 0.000 1.038 52 R HN 0.565 nan 8.270 nan 0.000 0.500 53 S N 1.526 117.324 115.700 0.163 0.000 2.566 53 S HA -0.065 4.461 4.470 0.093 0.000 0.280 53 S C 1.255 175.836 174.600 -0.033 0.000 1.343 53 S CA -0.302 58.024 58.200 0.210 0.000 1.036 53 S CB 0.829 64.170 63.200 0.234 0.000 0.866 53 S HN 0.601 nan 8.310 nan 0.000 0.526 54 K N 1.319 121.573 120.400 -0.243 0.000 2.127 54 K HA -0.174 4.202 4.320 0.093 0.000 0.208 54 K C 1.638 178.101 176.600 -0.228 0.000 1.047 54 K CA 1.698 57.653 56.287 -0.553 0.000 0.927 54 K CB -0.568 31.775 32.500 -0.261 0.000 0.716 54 K HN 0.533 nan 8.250 nan 0.000 0.450 55 V N 1.895 121.766 119.914 -0.071 0.000 2.252 55 V HA -0.314 3.862 4.120 0.093 0.000 0.249 55 V C 1.201 177.290 176.094 -0.007 0.000 1.056 55 V CA 2.350 64.643 62.300 -0.013 0.000 1.022 55 V CB -0.832 31.009 31.823 0.031 0.000 0.641 55 V HN 0.485 nan 8.190 nan 0.000 0.445 56 N N 1.563 120.276 118.700 0.023 0.000 2.327 56 N HA 0.099 4.895 4.740 0.093 0.000 0.231 56 N C -0.325 175.134 175.510 -0.085 0.000 1.130 56 N CA 0.361 53.411 53.050 0.000 0.000 0.845 56 N CB -0.316 38.216 38.487 0.075 0.000 1.073 56 N HN 0.726 nan 8.380 nan 0.000 0.496 57 N N 1.385 120.004 118.700 -0.135 0.000 2.707 57 N HA -0.262 4.534 4.740 0.093 0.000 0.253 57 N C -0.823 174.660 175.510 -0.046 0.000 0.998 57 N CA 0.806 53.750 53.050 -0.178 0.000 0.751 57 N CB -2.142 36.297 38.487 -0.080 0.000 0.920 57 N HN 0.663 nan 8.380 nan 0.000 0.539 58 H N -3.009 116.034 119.070 -0.045 0.000 2.861 58 H HA -0.177 4.435 4.556 0.094 0.000 0.289 58 H C 0.907 176.185 175.328 -0.083 0.000 1.176 58 H CA 0.218 56.237 56.048 -0.049 0.000 1.146 58 H CB -1.427 28.339 29.762 0.007 0.000 1.330 58 H HN 0.765 nan 8.280 nan 0.000 0.379 59 A N 1.245 124.051 122.820 -0.024 0.000 2.540 59 A HA 0.254 4.630 4.320 0.093 0.000 0.264 59 A C 0.730 178.295 177.584 -0.032 0.000 1.080 59 A CA 0.334 52.342 52.037 -0.047 0.000 0.776 59 A CB -0.154 18.803 19.000 -0.072 0.000 1.011 59 A HN 0.390 nan 8.150 nan 0.000 0.514 60 I N 3.127 123.651 120.570 -0.077 0.000 2.499 60 I HA 0.357 4.583 4.170 0.093 0.000 0.296 60 I C 0.251 176.150 176.117 -0.363 0.000 0.992 60 I CA -0.115 61.081 61.300 -0.172 0.000 1.297 60 I CB 0.896 38.791 38.000 -0.176 0.000 1.410 60 I HN 0.630 nan 8.210 nan 0.000 0.507 61 H N 5.086 123.962 119.070 -0.324 0.000 3.128 61 H HA 0.342 4.954 4.556 0.092 0.000 0.336 61 H C -1.594 173.611 175.328 -0.204 0.000 1.026 61 H CA -0.474 55.525 56.048 -0.082 0.000 1.376 61 H CB 1.548 31.426 29.762 0.192 0.000 1.882 61 H HN 0.424 nan 8.280 nan 0.000 0.479 62 Y N 0.214 120.590 120.300 0.128 0.000 2.598 62 Y HA 0.579 5.184 4.550 0.092 0.000 0.340 62 Y C 0.498 176.376 175.900 -0.037 0.000 1.038 62 Y CA -0.941 57.088 58.100 -0.119 0.000 1.100 62 Y CB 1.376 39.798 38.460 -0.064 0.000 1.281 62 Y HN 0.654 nan 8.280 nan 0.000 0.488 63 A N 0.569 123.404 122.820 0.025 0.000 2.332 63 A HA 0.199 4.575 4.320 0.093 0.000 0.258 63 A C 1.155 178.807 177.584 0.114 0.000 1.087 63 A CA -0.343 51.785 52.037 0.152 0.000 0.802 63 A CB 0.448 19.510 19.000 0.104 0.000 1.042 63 A HN 0.912 nan 8.150 nan 0.000 0.489 64 E N 0.839 121.109 120.200 0.117 0.000 2.152 64 E HA -0.094 4.312 4.350 0.093 0.000 0.192 64 E C 1.963 178.560 176.600 -0.004 0.000 0.983 64 E CA 1.283 57.718 56.400 0.059 0.000 0.818 64 E CB 0.021 29.759 29.700 0.063 0.000 0.758 64 E HN 0.738 nan 8.360 nan 0.000 0.467 65 S N 0.060 115.761 115.700 0.002 0.000 2.402 65 S HA -0.132 4.394 4.470 0.093 0.000 0.233 65 S C 1.950 176.455 174.600 -0.158 0.000 1.030 65 S CA 1.210 59.381 58.200 -0.047 0.000 1.003 65 S CB 0.036 63.234 63.200 -0.003 0.000 0.813 65 S HN 0.103 nan 8.310 nan 0.000 0.477 66 V N 0.411 120.215 119.914 -0.183 0.000 3.523 66 V HA 0.164 4.340 4.120 0.093 0.000 0.255 66 V C 0.794 176.626 176.094 -0.437 0.000 1.226 66 V CA -0.165 61.885 62.300 -0.416 0.000 1.092 66 V CB -0.282 31.376 31.823 -0.276 0.000 0.817 66 V HN 0.319 nan 8.190 nan 0.000 0.458 67 K N 1.504 121.736 120.400 -0.279 0.000 2.427 67 K HA -0.078 4.298 4.320 0.093 0.000 0.262 67 K C 1.258 177.671 176.600 -0.311 0.000 1.094 67 K CA 1.217 57.332 56.287 -0.288 0.000 1.184 67 K CB -0.461 31.980 32.500 -0.099 0.000 0.796 67 K HN 0.597 nan 8.250 nan 0.000 0.491 68 G N 3.812 112.391 108.800 -0.369 0.000 2.217 68 G HA2 -0.309 3.707 3.960 0.093 0.000 0.246 68 G HA3 -0.309 3.707 3.960 0.093 0.000 0.246 68 G C 0.663 175.418 174.900 -0.241 0.000 0.990 68 G CA 0.479 45.428 45.100 -0.251 0.000 0.627 68 G HN 0.718 nan 8.290 nan 0.000 0.522 69 R N -1.356 118.945 120.500 -0.331 0.000 2.350 69 R HA 0.464 4.860 4.340 0.093 0.000 0.199 69 R C 0.414 176.668 176.300 -0.077 0.000 0.876 69 R CA 0.008 55.951 56.100 -0.262 0.000 1.062 69 R CB 0.249 30.325 30.300 -0.374 0.000 1.263 69 R HN 0.213 nan 8.270 nan 0.000 0.641 70 F N 1.192 121.001 119.950 -0.234 0.000 2.399 70 F HA 0.467 5.044 4.527 0.083 0.000 0.328 70 F C 0.307 176.011 175.800 -0.161 0.000 1.084 70 F CA -1.301 56.598 58.000 -0.168 0.000 1.053 70 F CB 1.821 40.760 39.000 -0.102 0.000 1.209 70 F HN -0.277 nan 8.300 nan 0.000 0.502 71 T N 2.446 117.105 114.554 0.175 0.000 3.009 71 T HA 0.327 4.733 4.350 0.093 0.000 0.346 71 T C -0.903 173.941 174.700 0.241 0.000 1.092 71 T CA -0.368 61.847 62.100 0.192 0.000 1.080 71 T CB 0.759 69.681 68.868 0.089 0.000 1.037 71 T HN 0.463 nan 8.240 nan 0.000 0.487 72 V N 4.599 124.736 119.914 0.373 0.000 2.649 72 V HA 0.880 5.056 4.120 0.093 0.000 0.292 72 V C -0.255 175.985 176.094 0.244 0.000 1.055 72 V CA 0.113 62.601 62.300 0.312 0.000 1.023 72 V CB 1.270 33.268 31.823 0.291 0.000 0.992 72 V HN 0.971 nan 8.190 nan 0.000 0.480 73 S N 5.717 121.585 115.700 0.281 0.000 2.570 73 S HA 0.850 5.376 4.470 0.093 0.000 0.270 73 S C -0.926 173.822 174.600 0.247 0.000 1.149 73 S CA -1.210 57.125 58.200 0.225 0.000 0.837 73 S CB 2.044 65.382 63.200 0.230 0.000 1.124 73 S HN 1.013 nan 8.310 nan 0.000 0.465 74 R N 0.153 120.719 120.500 0.110 0.000 3.018 74 R HA 0.844 5.240 4.340 0.093 0.000 0.243 74 R C -1.728 174.625 176.300 0.089 0.000 1.315 74 R CA -0.946 55.202 56.100 0.081 0.000 1.039 74 R CB 0.423 30.802 30.300 0.132 0.000 1.315 74 R HN 0.559 nan 8.270 nan 0.000 0.492 75 D N -0.469 119.905 120.400 -0.042 0.000 2.346 75 D HA 0.193 4.889 4.640 0.093 0.000 0.255 75 D C -0.383 175.766 176.300 -0.251 0.000 1.276 75 D CA -0.339 53.633 54.000 -0.046 0.000 0.941 75 D CB 0.766 41.600 40.800 0.056 0.000 1.199 75 D HN 0.471 nan 8.370 nan 0.000 0.537 76 D N 0.753 121.102 120.400 -0.085 0.000 2.239 76 D HA -0.192 4.504 4.640 0.093 0.000 0.202 76 D C 1.564 177.776 176.300 -0.146 0.000 0.993 76 D CA 0.864 54.847 54.000 -0.029 0.000 0.874 76 D CB 0.220 41.166 40.800 0.243 0.000 0.922 76 D HN 0.364 nan 8.370 nan 0.000 0.464 77 S N -0.337 115.306 115.700 -0.095 0.000 2.481 77 S HA -0.127 4.399 4.470 0.093 0.000 0.231 77 S C 1.596 176.127 174.600 -0.116 0.000 0.996 77 S CA 0.929 59.089 58.200 -0.067 0.000 0.942 77 S CB 0.183 63.374 63.200 -0.016 0.000 0.768 77 S HN 0.051 nan 8.310 nan 0.000 0.520 78 K N 0.671 120.951 120.400 -0.200 0.000 2.402 78 K HA 0.276 4.652 4.320 0.093 0.000 0.204 78 K C 0.146 176.530 176.600 -0.361 0.000 1.056 78 K CA 0.727 56.895 56.287 -0.199 0.000 1.069 78 K CB 0.227 32.664 32.500 -0.106 0.000 0.888 78 K HN 0.215 nan 8.250 nan 0.000 0.546 79 S N -0.596 114.703 115.700 -0.668 0.000 3.749 79 S HA -0.149 4.377 4.470 0.093 0.000 0.348 79 S C -0.638 173.349 174.600 -1.022 0.000 1.045 79 S CA 0.739 58.335 58.200 -1.008 0.000 1.051 79 S CB -2.666 60.334 63.200 -0.334 0.000 0.898 79 S HN 0.323 nan 8.310 nan 0.000 0.472 80 S N -0.481 114.475 115.700 -1.239 0.000 2.536 80 S HA 0.739 5.265 4.470 0.093 0.000 0.271 80 S C -0.470 173.825 174.600 -0.508 0.000 1.134 80 S CA -0.667 57.205 58.200 -0.547 0.000 0.897 80 S CB 2.305 65.225 63.200 -0.467 0.000 1.094 80 S HN 0.641 nan 8.310 nan 0.000 0.473 81 V N 2.912 122.678 119.914 -0.247 0.000 2.769 81 V HA 0.731 4.907 4.120 0.093 0.000 0.312 81 V C -1.887 174.084 176.094 -0.204 0.000 1.058 81 V CA -0.524 61.661 62.300 -0.193 0.000 0.952 81 V CB 1.488 33.333 31.823 0.037 0.000 1.019 81 V HN 0.916 nan 8.190 nan 0.000 0.445 82 Y N 4.501 125.068 120.300 0.445 0.000 2.570 82 Y HA 0.640 5.245 4.550 0.092 0.000 0.345 82 Y C -0.285 175.789 175.900 0.290 0.000 1.014 82 Y CA -0.962 57.360 58.100 0.370 0.000 1.063 82 Y CB 2.246 40.800 38.460 0.156 0.000 1.272 82 Y HN 0.377 nan 8.280 nan 0.000 0.477 83 L N 2.710 123.935 121.223 0.003 0.000 2.415 83 L HA 0.337 4.733 4.340 0.093 0.000 0.268 83 L C -1.041 175.634 176.870 -0.326 0.000 0.984 83 L CA -0.657 53.934 54.840 -0.415 0.000 0.853 83 L CB 1.430 42.746 42.059 -1.238 0.000 1.215 83 L HN 0.614 nan 8.230 nan 0.000 0.419 84 Q N 5.623 125.333 119.800 -0.152 0.000 2.673 84 Q HA 0.329 4.725 4.340 0.093 0.000 0.224 84 Q C -0.454 175.467 176.000 -0.131 0.000 1.226 84 Q CA -0.327 55.396 55.803 -0.133 0.000 1.019 84 Q CB 0.748 29.456 28.738 -0.052 0.000 1.312 84 Q HN 0.607 nan 8.270 nan 0.000 0.566 85 M N 1.622 121.038 119.600 -0.306 0.000 2.239 85 M HA 0.174 4.710 4.480 0.093 0.000 0.348 85 M C 0.152 176.486 176.300 0.056 0.000 1.239 85 M CA 0.432 55.615 55.300 -0.196 0.000 1.114 85 M CB 0.229 32.409 32.600 -0.700 0.000 1.641 85 M HN 0.093 nan 8.290 nan 0.000 0.453 86 N N 0.578 119.430 118.700 0.253 0.000 2.277 86 N HA 0.276 5.072 4.740 0.093 0.000 0.286 86 N C -1.050 174.499 175.510 0.065 0.000 1.140 86 N CA -0.122 52.984 53.050 0.093 0.000 0.799 86 N CB 1.995 40.506 38.487 0.041 0.000 1.596 86 N HN 0.775 nan 8.380 nan 0.000 0.473 87 S N 0.725 116.435 115.700 0.017 0.000 3.436 87 S HA -0.208 4.318 4.470 0.093 0.000 0.393 87 S C -0.121 174.480 174.600 0.002 0.000 0.914 87 S CA 0.272 58.466 58.200 -0.009 0.000 1.317 87 S CB -1.655 61.520 63.200 -0.041 0.000 0.920 87 S HN 0.494 nan 8.310 nan 0.000 0.564 88 L N 1.839 123.086 121.223 0.040 0.000 2.505 88 L HA 0.692 5.088 4.340 0.093 0.000 0.226 88 L C 1.121 178.019 176.870 0.046 0.000 1.211 88 L CA -0.330 54.560 54.840 0.084 0.000 0.828 88 L CB 0.512 42.622 42.059 0.085 0.000 1.331 88 L HN 0.698 nan 8.230 nan 0.000 0.513 89 R N -0.909 119.632 120.500 0.069 0.000 2.563 89 R HA 0.296 4.692 4.340 0.093 0.000 0.262 89 R C 0.277 176.619 176.300 0.071 0.000 1.128 89 R CA 0.083 56.212 56.100 0.048 0.000 0.969 89 R CB 1.395 31.706 30.300 0.018 0.000 1.251 89 R HN 0.711 nan 8.270 nan 0.000 0.442 90 A N 3.076 125.933 122.820 0.061 0.000 2.038 90 A HA -0.294 4.082 4.320 0.093 0.000 0.224 90 A C 1.261 178.899 177.584 0.090 0.000 1.190 90 A CA 2.371 54.453 52.037 0.075 0.000 0.668 90 A CB -0.326 18.712 19.000 0.064 0.000 0.820 90 A HN 0.853 nan 8.150 nan 0.000 0.474 91 E N -0.036 120.214 120.200 0.084 0.000 2.107 91 E HA -0.082 4.324 4.350 0.093 0.000 0.191 91 E C 1.130 177.818 176.600 0.147 0.000 0.982 91 E CA 0.837 57.296 56.400 0.098 0.000 0.809 91 E CB -0.217 29.528 29.700 0.074 0.000 0.756 91 E HN 0.501 nan 8.360 nan 0.000 0.459 92 D N 0.791 121.296 120.400 0.174 0.000 2.411 92 D HA -0.068 4.628 4.640 0.093 0.000 0.226 92 D C -0.119 176.378 176.300 0.328 0.000 0.988 92 D CA 0.819 55.003 54.000 0.307 0.000 0.938 92 D CB -0.345 40.680 40.800 0.375 0.000 0.883 92 D HN 0.062 nan 8.370 nan 0.000 0.525 93 T N 0.058 114.745 114.554 0.222 0.000 2.897 93 T HA 0.541 4.947 4.350 0.093 0.000 0.294 93 T C 0.623 175.459 174.700 0.227 0.000 1.004 93 T CA 0.174 62.395 62.100 0.202 0.000 1.106 93 T CB 1.668 70.618 68.868 0.137 0.000 0.949 93 T HN 0.286 nan 8.240 nan 0.000 0.520 94 G N 1.907 110.857 108.800 0.250 0.000 2.362 94 G HA2 0.189 4.205 3.960 0.093 0.000 0.288 94 G HA3 0.189 4.205 3.960 0.093 0.000 0.288 94 G C -1.575 173.450 174.900 0.209 0.000 1.305 94 G CA -1.072 44.130 45.100 0.169 0.000 0.910 94 G HN 0.670 nan 8.290 nan 0.000 0.518 95 I N 0.270 120.854 120.570 0.023 0.000 2.416 95 I HA 0.337 4.563 4.170 0.093 0.000 0.288 95 I C -0.695 175.253 176.117 -0.283 0.000 1.051 95 I CA -0.355 60.883 61.300 -0.104 0.000 1.375 95 I CB 0.408 38.264 38.000 -0.240 0.000 1.407 95 I HN 0.433 nan 8.210 nan 0.000 0.516 96 Y N 5.936 126.082 120.300 -0.256 0.000 2.595 96 Y HA 0.347 4.945 4.550 0.080 0.000 0.336 96 Y C -0.403 175.522 175.900 0.041 0.000 0.996 96 Y CA -0.450 57.601 58.100 -0.082 0.000 1.260 96 Y CB 0.626 39.031 38.460 -0.092 0.000 1.108 96 Y HN 0.379 nan 8.280 nan 0.000 0.509 97 Y N 2.110 122.632 120.300 0.371 0.000 2.327 97 Y HA 0.299 4.906 4.550 0.095 0.000 0.336 97 Y C 0.598 176.602 175.900 0.173 0.000 1.035 97 Y CA -1.026 57.282 58.100 0.347 0.000 1.165 97 Y CB 0.679 39.376 38.460 0.395 0.000 1.181 97 Y HN 0.555 nan 8.280 nan 0.000 0.494 98 c N 3.034 121.659 118.600 0.042 0.000 2.527 98 c HA 0.759 5.385 4.570 0.093 0.000 0.396 98 c C 0.305 174.187 174.090 -0.346 0.000 1.289 98 c CA 0.124 55.981 56.329 -0.788 0.000 2.047 98 c CB -0.131 41.814 42.510 -0.941 0.000 2.568 98 c HN 0.874 nan 8.230 nan 0.000 0.573 99 S N 2.354 117.787 115.700 -0.445 0.000 2.697 99 S HA 0.780 5.306 4.470 0.093 0.000 0.289 99 S C 0.654 175.111 174.600 -0.239 0.000 1.149 99 S CA 0.160 58.078 58.200 -0.469 0.000 0.850 99 S CB 1.636 64.357 63.200 -0.798 0.000 1.151 99 S HN 1.156 nan 8.310 nan 0.000 0.491 100 G N 0.520 109.194 108.800 -0.210 0.000 2.535 100 G HA2 0.158 4.174 3.960 0.093 0.000 0.210 100 G HA3 0.158 4.174 3.960 0.093 0.000 0.210 100 G C 0.549 175.480 174.900 0.052 0.000 1.593 100 G CA -0.015 45.093 45.100 0.013 0.000 0.948 100 G HN 0.601 nan 8.290 nan 0.000 0.476 101 W N -0.059 120.986 121.300 -0.425 0.000 1.725 101 W HA 0.424 5.139 4.660 0.092 0.000 0.643 101 W C 0.574 176.896 176.519 -0.328 0.000 1.379 101 W CA -0.368 56.725 57.345 -0.420 0.000 1.215 101 W CB 0.236 29.365 29.460 -0.552 0.000 3.476 101 W HN 0.136 nan 8.180 nan 0.000 0.768 102 S N 2.034 117.576 115.700 -0.263 0.000 3.455 102 S HA 0.088 4.614 4.470 0.093 0.000 0.288 102 S C -0.527 173.951 174.600 -0.203 0.000 1.231 102 S CA 0.060 58.033 58.200 -0.379 0.000 1.031 102 S CB -1.601 61.331 63.200 -0.445 0.000 1.570 102 S HN 0.360 nan 8.310 nan 0.000 0.519 103 F N 0.210 120.097 119.950 -0.105 0.000 2.926 103 F HA -0.179 4.406 4.527 0.096 0.000 0.288 103 F C 0.682 176.497 175.800 0.023 0.000 0.756 103 F CA 0.527 58.466 58.000 -0.100 0.000 1.292 103 F CB -2.067 36.956 39.000 0.038 0.000 1.482 103 F HN 0.520 nan 8.300 nan 0.000 0.400 104 L N -1.416 119.835 121.223 0.048 0.000 2.408 104 L HA 0.282 4.678 4.340 0.093 0.000 0.215 104 L C 0.672 177.438 176.870 -0.174 0.000 1.081 104 L CA 1.162 55.930 54.840 -0.121 0.000 0.840 104 L CB 0.020 41.832 42.059 -0.412 0.000 1.002 104 L HN -0.023 nan 8.230 nan 0.000 0.468 105 Y N -1.692 118.651 120.300 0.071 0.000 2.568 105 Y HA 0.562 5.167 4.550 0.092 0.000 0.327 105 Y C -1.202 174.788 175.900 0.149 0.000 1.163 105 Y CA -1.398 56.759 58.100 0.095 0.000 1.219 105 Y CB 0.870 39.305 38.460 -0.041 0.000 1.308 105 Y HN -0.093 nan 8.280 nan 0.000 0.503 106 W N 0.068 121.469 121.300 0.168 0.000 2.783 106 W HA 0.491 5.203 4.660 0.088 0.000 0.304 106 W C 0.250 176.826 176.519 0.095 0.000 1.056 106 W CA -1.267 56.127 57.345 0.081 0.000 1.175 106 W CB 0.729 30.164 29.460 -0.042 0.000 1.029 106 W HN 0.786 nan 8.180 nan 0.000 0.331 107 G N 1.605 110.588 108.800 0.306 0.000 2.939 107 G HA2 0.062 4.078 3.960 0.093 0.000 0.257 107 G HA3 0.062 4.078 3.960 0.093 0.000 0.257 107 G C 0.493 175.628 174.900 0.392 0.000 1.259 107 G CA 0.359 45.630 45.100 0.283 0.000 0.928 107 G HN 0.518 nan 8.290 nan 0.000 0.615 108 Q N -0.583 119.414 119.800 0.328 0.000 2.319 108 Q HA 0.426 4.822 4.340 0.093 0.000 0.209 108 Q C 1.065 177.300 176.000 0.392 0.000 0.884 108 Q CA 0.379 56.377 55.803 0.325 0.000 0.938 108 Q CB 0.287 29.138 28.738 0.189 0.000 1.098 108 Q HN 1.546 nan 8.270 nan 0.000 0.517 109 G N 0.883 109.894 108.800 0.352 0.000 2.764 109 G HA2 -0.142 3.874 3.960 0.093 0.000 0.686 109 G HA3 -0.142 3.874 3.960 0.093 0.000 0.686 109 G C -0.291 174.644 174.900 0.057 0.000 1.258 109 G CA -0.342 44.799 45.100 0.069 0.000 0.846 109 G HN 0.286 nan 8.290 nan 0.000 0.596 110 T N 1.642 116.231 114.554 0.059 0.000 2.837 110 T HA 0.642 5.048 4.350 0.093 0.000 0.285 110 T C 0.805 175.509 174.700 0.007 0.000 0.984 110 T CA -1.012 61.103 62.100 0.025 0.000 1.049 110 T CB 2.127 71.003 68.868 0.014 0.000 0.947 110 T HN 0.872 nan 8.240 nan 0.000 0.472 111 L N 3.070 124.283 121.223 -0.017 0.000 2.456 111 L HA 0.448 4.844 4.340 0.093 0.000 0.272 111 L C -0.774 176.072 176.870 -0.040 0.000 1.189 111 L CA 0.056 54.886 54.840 -0.016 0.000 0.846 111 L CB 0.985 43.019 42.059 -0.042 0.000 1.111 111 L HN 0.594 nan 8.230 nan 0.000 0.475 112 V N 3.082 122.984 119.914 -0.020 0.000 2.612 112 V HA 0.375 4.551 4.120 0.093 0.000 0.301 112 V C -0.472 175.608 176.094 -0.023 0.000 1.059 112 V CA -0.631 61.612 62.300 -0.094 0.000 0.886 112 V CB 2.442 34.084 31.823 -0.302 0.000 1.007 112 V HN 0.915 nan 8.190 nan 0.000 0.426 113 T N 1.726 116.263 114.554 -0.027 0.000 2.847 113 T HA 0.637 5.043 4.350 0.093 0.000 0.291 113 T C -0.500 174.224 174.700 0.039 0.000 0.998 113 T CA -0.742 61.374 62.100 0.028 0.000 0.967 113 T CB 1.393 70.274 68.868 0.023 0.000 0.954 113 T HN 0.583 nan 8.240 nan 0.000 0.441 114 V N 0.807 120.755 119.914 0.057 0.000 2.498 114 V HA 0.895 5.071 4.120 0.093 0.000 0.279 114 V C 0.264 176.420 176.094 0.103 0.000 1.048 114 V CA -0.528 61.811 62.300 0.064 0.000 0.967 114 V CB 0.619 32.478 31.823 0.061 0.000 0.988 114 V HN 1.196 nan 8.190 nan 0.000 0.473 115 S N 2.729 118.497 115.700 0.113 0.000 2.669 115 S HA 0.546 5.072 4.470 0.093 0.000 0.304 115 S C 0.613 175.276 174.600 0.104 0.000 1.021 115 S CA 0.177 58.456 58.200 0.131 0.000 0.854 115 S CB 1.145 64.482 63.200 0.229 0.000 1.048 115 S HN 1.979 nan 8.310 nan 0.000 0.452 116 A N 3.332 126.183 122.820 0.052 0.000 2.054 116 A HA 0.285 4.661 4.320 0.093 0.000 0.223 116 A C 1.562 179.147 177.584 0.001 0.000 1.169 116 A CA 2.052 54.100 52.037 0.018 0.000 0.655 116 A CB -1.451 17.546 19.000 -0.006 0.000 0.812 116 A HN 1.873 nan 8.150 nan 0.000 0.462 117 A N -0.755 122.049 122.820 -0.028 0.000 2.364 117 A HA 0.450 4.826 4.320 0.093 0.000 0.258 117 A C 0.581 178.188 177.584 0.038 0.000 1.131 117 A CA 0.389 52.355 52.037 -0.118 0.000 0.800 117 A CB 0.151 18.849 19.000 -0.505 0.000 1.086 117 A HN 0.509 nan 8.150 nan 0.000 0.508 118 K N -1.147 119.276 120.400 0.040 0.000 2.346 118 K HA 0.489 4.865 4.320 0.093 0.000 0.238 118 K C -0.389 176.370 176.600 0.266 0.000 1.039 118 K CA -0.648 55.716 56.287 0.128 0.000 0.861 118 K CB 1.490 34.029 32.500 0.065 0.000 1.278 118 K HN 0.700 nan 8.250 nan 0.000 0.460 119 T N 1.417 116.113 114.554 0.236 0.000 2.906 119 T HA 0.085 4.492 4.350 0.093 0.000 0.320 119 T C -0.291 174.564 174.700 0.259 0.000 1.088 119 T CA 0.205 62.475 62.100 0.283 0.000 1.120 119 T CB 0.190 69.173 68.868 0.192 0.000 1.000 119 T HN 0.543 nan 8.240 nan 0.000 0.550 120 T N 3.082 117.821 114.554 0.308 0.000 3.422 120 T HA 0.315 4.721 4.350 0.093 0.000 0.327 120 T C -2.811 171.964 174.700 0.124 0.000 0.840 120 T CA -1.016 61.202 62.100 0.198 0.000 1.126 120 T CB 1.221 70.207 68.868 0.198 0.000 1.008 120 T HN 0.238 nan 8.240 nan 0.000 0.485 121 P HA 0.130 nan 4.420 nan 0.000 0.269 121 P C -2.538 174.738 177.300 -0.040 0.000 1.205 121 P CA -0.572 62.545 63.100 0.028 0.000 0.780 121 P CB -0.035 31.692 31.700 0.044 0.000 0.858 122 P HA 0.251 nan 4.420 nan 0.000 0.285 122 P C -1.041 176.197 177.300 -0.103 0.000 1.280 122 P CA -0.620 62.440 63.100 -0.066 0.000 0.862 122 P CB 0.959 32.542 31.700 -0.194 0.000 1.153 123 S N -0.421 115.200 115.700 -0.131 0.000 2.489 123 S HA 0.586 5.112 4.470 0.093 0.000 0.291 123 S C -0.210 174.044 174.600 -0.577 0.000 1.151 123 S CA -0.750 57.246 58.200 -0.340 0.000 1.082 123 S CB 0.439 63.478 63.200 -0.269 0.000 1.019 123 S HN 0.218 nan 8.310 nan 0.000 0.492 124 V N 2.535 122.072 119.914 -0.629 0.000 2.313 124 V HA 0.459 4.635 4.120 0.093 0.000 0.278 124 V C -1.512 174.305 176.094 -0.462 0.000 1.017 124 V CA -0.777 61.244 62.300 -0.465 0.000 0.823 124 V CB -0.687 30.991 31.823 -0.241 0.000 1.010 124 V HN 0.840 nan 8.190 nan 0.000 0.443 125 Y N 6.096 126.400 120.300 0.008 0.000 2.352 125 Y HA 0.645 5.250 4.550 0.093 0.000 0.339 125 Y C -2.357 173.561 175.900 0.031 0.000 0.992 125 Y CA -3.194 54.919 58.100 0.022 0.000 1.100 125 Y CB 2.339 40.814 38.460 0.025 0.000 1.192 125 Y HN 0.421 nan 8.280 nan 0.000 0.458 126 P HA 0.302 nan 4.420 nan 0.000 0.290 126 P C -0.981 176.412 177.300 0.154 0.000 1.276 126 P CA -0.373 62.824 63.100 0.161 0.000 0.808 126 P CB 1.397 33.189 31.700 0.152 0.000 0.966 127 L N 2.300 123.606 121.223 0.137 0.000 2.321 127 L HA 0.622 5.018 4.340 0.093 0.000 0.272 127 L C 0.596 177.493 176.870 0.045 0.000 1.050 127 L CA -0.760 54.133 54.840 0.088 0.000 0.893 127 L CB 0.686 42.791 42.059 0.076 0.000 1.272 127 L HN 0.299 nan 8.230 nan 0.000 0.435 128 A N 3.511 126.369 122.820 0.063 0.000 2.306 128 A HA 0.719 5.095 4.320 0.093 0.000 0.314 128 A C -1.556 176.064 177.584 0.059 0.000 1.164 128 A CA -1.198 50.878 52.037 0.066 0.000 0.822 128 A CB 0.851 19.962 19.000 0.184 0.000 1.130 128 A HN 0.522 nan 8.150 nan 0.000 0.496 129 P HA 0.183 nan 4.420 nan 0.000 0.214 129 P C 0.595 177.929 177.300 0.057 0.000 1.162 129 P CA 1.560 64.677 63.100 0.028 0.000 0.879 129 P CB 0.127 31.844 31.700 0.029 0.000 0.786 130 G N -2.196 106.657 108.800 0.089 0.000 2.282 130 G HA2 0.079 4.095 3.960 0.093 0.000 0.274 130 G HA3 0.079 4.095 3.960 0.093 0.000 0.274 130 G C -0.182 174.757 174.900 0.066 0.000 1.718 130 G CA -0.544 44.595 45.100 0.065 0.000 0.927 130 G HN -0.173 nan 8.290 nan 0.000 0.733 131 S N 0.129 115.860 115.700 0.052 0.000 2.954 131 S HA 0.379 4.905 4.470 0.093 0.000 0.234 131 S C 1.432 176.054 174.600 0.036 0.000 0.978 131 S CA 1.270 59.497 58.200 0.045 0.000 1.045 131 S CB -0.078 63.143 63.200 0.035 0.000 0.807 131 S HN 1.884 nan 8.310 nan 0.000 0.508 132 A N -0.283 122.560 122.820 0.038 0.000 2.374 132 A HA 0.617 4.993 4.320 0.093 0.000 0.212 132 A C 0.511 178.115 177.584 0.033 0.000 1.747 132 A CA 0.001 52.056 52.037 0.031 0.000 1.235 132 A CB -0.755 18.259 19.000 0.023 0.000 0.997 132 A HN 0.529 nan 8.150 nan 0.000 0.456 133 A N 0.533 123.380 122.820 0.045 0.000 2.672 133 A HA 0.315 4.691 4.320 0.093 0.000 0.232 133 A C 0.240 177.848 177.584 0.040 0.000 1.121 133 A CA 0.737 52.803 52.037 0.048 0.000 0.829 133 A CB 0.026 19.071 19.000 0.075 0.000 1.027 133 A HN 0.490 nan 8.150 nan 0.000 0.515 134 Q N 0.415 120.237 119.800 0.036 0.000 2.293 134 Q HA 0.479 4.875 4.340 0.093 0.000 0.261 134 Q C -0.633 175.392 176.000 0.041 0.000 0.960 134 Q CA -0.159 55.663 55.803 0.033 0.000 0.882 134 Q CB 1.561 30.313 28.738 0.023 0.000 1.275 134 Q HN 0.789 nan 8.270 nan 0.000 0.445 135 T N 0.060 114.642 114.554 0.046 0.000 2.912 135 T HA 0.472 4.878 4.350 0.093 0.000 0.326 135 T C 0.007 174.732 174.700 0.042 0.000 1.080 135 T CA -0.844 61.290 62.100 0.057 0.000 1.000 135 T CB 0.153 69.074 68.868 0.087 0.000 1.008 135 T HN 0.363 nan 8.240 nan 0.000 0.473 136 N N 1.597 120.316 118.700 0.032 0.000 2.562 136 N HA 0.354 5.150 4.740 0.093 0.000 0.299 136 N C 1.718 177.241 175.510 0.022 0.000 1.344 136 N CA -0.559 52.505 53.050 0.022 0.000 0.914 136 N CB -0.384 38.112 38.487 0.015 0.000 1.101 136 N HN 0.412 nan 8.380 nan 0.000 0.527 137 S N -1.059 114.649 115.700 0.014 0.000 2.353 137 S HA -0.023 4.503 4.470 0.093 0.000 0.222 137 S C 0.642 175.249 174.600 0.012 0.000 1.035 137 S CA 1.010 59.217 58.200 0.012 0.000 1.025 137 S CB -0.190 63.014 63.200 0.006 0.000 0.902 137 S HN 0.349 nan 8.310 nan 0.000 0.440 138 M N 1.076 120.678 119.600 0.004 0.000 2.573 138 M HA 0.602 5.138 4.480 0.093 0.000 0.309 138 M C -0.861 175.432 176.300 -0.012 0.000 1.202 138 M CA -0.757 54.537 55.300 -0.009 0.000 0.975 138 M CB 1.481 34.069 32.600 -0.020 0.000 1.600 138 M HN 0.053 nan 8.290 nan 0.000 0.479 139 V N 0.829 120.718 119.914 -0.042 0.000 2.733 139 V HA 0.504 4.680 4.120 0.093 0.000 0.306 139 V C -0.748 175.236 176.094 -0.184 0.000 1.084 139 V CA -0.507 61.745 62.300 -0.081 0.000 0.905 139 V CB 2.596 34.400 31.823 -0.030 0.000 1.010 139 V HN 0.940 nan 8.190 nan 0.000 0.424 140 T N 6.820 121.256 114.554 -0.195 0.000 2.823 140 T HA 0.819 5.225 4.350 0.093 0.000 0.279 140 T C -0.441 174.072 174.700 -0.312 0.000 0.998 140 T CA -0.273 61.686 62.100 -0.235 0.000 0.994 140 T CB 1.308 70.096 68.868 -0.134 0.000 0.960 140 T HN 0.417 nan 8.240 nan 0.000 0.448 141 L N 0.818 121.814 121.223 -0.378 0.000 2.170 141 L HA 1.012 5.408 4.340 0.093 0.000 0.247 141 L C 0.344 177.122 176.870 -0.154 0.000 1.078 141 L CA -1.244 53.404 54.840 -0.321 0.000 0.936 141 L CB 1.732 43.498 42.059 -0.489 0.000 1.528 141 L HN 0.807 nan 8.230 nan 0.000 0.455 142 G N -1.098 107.748 108.800 0.076 0.000 2.698 142 G HA2 0.581 4.597 3.960 0.093 0.000 0.293 142 G HA3 0.581 4.597 3.960 0.093 0.000 0.293 142 G C -2.142 172.997 174.900 0.399 0.000 1.437 142 G CA -0.365 44.894 45.100 0.264 0.000 0.852 142 G HN 0.553 nan 8.290 nan 0.000 0.499 143 c N 0.668 119.464 118.600 0.327 0.000 2.408 143 c HA 0.672 5.298 4.570 0.093 0.000 0.321 143 c C -0.417 173.737 174.090 0.106 0.000 1.245 143 c CA -0.623 55.776 56.329 0.117 0.000 1.523 143 c CB 0.748 43.199 42.510 -0.098 0.000 2.178 143 c HN 0.686 nan 8.230 nan 0.000 0.488 144 L N 4.483 125.778 121.223 0.119 0.000 2.265 144 L HA 0.701 5.097 4.340 0.093 0.000 0.289 144 L C -0.318 176.600 176.870 0.081 0.000 1.033 144 L CA 0.097 55.025 54.840 0.146 0.000 0.814 144 L CB 1.327 43.544 42.059 0.263 0.000 1.203 144 L HN 0.525 nan 8.230 nan 0.000 0.423 145 V N 6.503 126.455 119.914 0.064 0.000 2.376 145 V HA 0.532 4.708 4.120 0.093 0.000 0.287 145 V C -0.686 175.484 176.094 0.127 0.000 1.015 145 V CA -0.484 61.821 62.300 0.007 0.000 0.834 145 V CB 1.161 32.951 31.823 -0.055 0.000 1.001 145 V HN 0.795 nan 8.190 nan 0.000 0.428 146 K N 4.477 124.933 120.400 0.094 0.000 2.324 146 K HA 0.592 4.968 4.320 0.093 0.000 0.253 146 K C 0.483 177.174 176.600 0.152 0.000 0.932 146 K CA 0.061 56.444 56.287 0.160 0.000 0.799 146 K CB 1.677 34.314 32.500 0.228 0.000 1.154 146 K HN 1.260 nan 8.250 nan 0.000 0.425 147 G N 3.904 112.779 108.800 0.124 0.000 2.350 147 G HA2 -0.278 3.738 3.960 0.093 0.000 0.298 147 G HA3 -0.278 3.738 3.960 0.093 0.000 0.298 147 G C -0.521 174.436 174.900 0.096 0.000 1.037 147 G CA 1.027 46.168 45.100 0.068 0.000 1.074 147 G HN 0.628 nan 8.290 nan 0.000 0.511 148 Y N -1.720 118.614 120.300 0.057 0.000 2.496 148 Y HA 0.873 5.480 4.550 0.095 0.000 0.331 148 Y C -0.341 175.695 175.900 0.228 0.000 1.140 148 Y CA -2.960 55.121 58.100 -0.030 0.000 1.166 148 Y CB 1.424 39.661 38.460 -0.371 0.000 1.249 148 Y HN 0.262 nan 8.280 nan 0.000 0.479 149 F N 3.641 123.695 119.950 0.173 0.000 2.619 149 F HA 0.670 5.240 4.527 0.072 0.000 0.308 149 F C -2.787 173.307 175.800 0.490 0.000 1.097 149 F CA -2.491 55.706 58.000 0.328 0.000 0.953 149 F CB 2.582 41.670 39.000 0.146 0.000 1.287 149 F HN 0.432 nan 8.300 nan 0.000 0.446 150 P HA 0.155 nan 4.420 nan 0.000 0.282 150 P C -1.075 176.249 177.300 0.040 0.000 1.287 150 P CA -0.294 62.502 63.100 -0.507 0.000 0.792 150 P CB 0.977 32.472 31.700 -0.343 0.000 1.163 151 E N 0.525 120.603 120.200 -0.204 0.000 2.383 151 E HA 0.223 4.629 4.350 0.093 0.000 0.264 151 E C -1.867 174.683 176.600 -0.082 0.000 1.050 151 E CA -1.124 55.186 56.400 -0.149 0.000 0.896 151 E CB 0.365 29.762 29.700 -0.505 0.000 0.982 151 E HN 0.414 nan 8.360 nan 0.000 0.424 152 P HA 0.372 nan 4.420 nan 0.000 0.310 152 P C -1.539 175.717 177.300 -0.073 0.000 1.259 152 P CA -0.627 62.455 63.100 -0.031 0.000 0.928 152 P CB 1.482 33.147 31.700 -0.058 0.000 1.372 153 V N -0.307 119.496 119.914 -0.185 0.000 2.735 153 V HA 0.666 4.842 4.120 0.093 0.000 0.310 153 V C -0.869 175.129 176.094 -0.160 0.000 1.061 153 V CA -0.432 61.697 62.300 -0.284 0.000 0.913 153 V CB 2.013 33.394 31.823 -0.737 0.000 1.005 153 V HN 0.867 nan 8.190 nan 0.000 0.428 154 T N 2.995 117.470 114.554 -0.131 0.000 2.864 154 T HA 0.554 4.960 4.350 0.093 0.000 0.310 154 T C -0.726 173.910 174.700 -0.107 0.000 1.040 154 T CA -0.493 61.553 62.100 -0.090 0.000 0.977 154 T CB 1.009 69.841 68.868 -0.061 0.000 0.976 154 T HN 0.966 nan 8.240 nan 0.000 0.459 155 V N 3.993 123.844 119.914 -0.106 0.000 2.394 155 V HA 0.856 5.032 4.120 0.093 0.000 0.282 155 V C -0.016 175.994 176.094 -0.140 0.000 1.031 155 V CA 0.298 62.496 62.300 -0.170 0.000 0.881 155 V CB 1.010 32.706 31.823 -0.212 0.000 0.982 155 V HN 1.254 nan 8.190 nan 0.000 0.451 156 T N 3.816 118.258 114.554 -0.187 0.000 2.916 156 T HA 0.669 5.075 4.350 0.093 0.000 0.292 156 T C -1.269 173.307 174.700 -0.206 0.000 1.064 156 T CA -0.713 61.331 62.100 -0.092 0.000 1.011 156 T CB 1.705 70.564 68.868 -0.015 0.000 1.152 156 T HN 0.729 nan 8.240 nan 0.000 0.510 157 W N 0.993 122.291 121.300 -0.003 0.000 2.529 157 W HA 0.583 5.299 4.660 0.093 0.000 0.321 157 W C 0.566 177.087 176.519 0.004 0.000 1.047 157 W CA -0.312 57.032 57.345 -0.002 0.000 1.216 157 W CB 0.581 30.034 29.460 -0.011 0.000 1.357 157 W HN 1.008 nan 8.180 nan 0.000 0.489 158 N N 2.227 121.061 118.700 0.224 0.000 2.758 158 N HA -0.246 4.550 4.740 0.093 0.000 0.248 158 N C 0.259 175.821 175.510 0.087 0.000 1.076 158 N CA 0.567 53.703 53.050 0.143 0.000 0.696 158 N CB -0.912 37.662 38.487 0.146 0.000 0.979 158 N HN 0.579 nan 8.380 nan 0.000 0.550 159 S N -2.640 113.093 115.700 0.054 0.000 3.368 159 S HA -0.221 4.305 4.470 0.093 0.000 0.381 159 S C 1.494 176.119 174.600 0.042 0.000 0.975 159 S CA 1.563 59.780 58.200 0.028 0.000 1.199 159 S CB -1.785 61.425 63.200 0.016 0.000 0.902 159 S HN 1.348 nan 8.310 nan 0.000 0.472 160 G N -0.621 108.219 108.800 0.067 0.000 2.254 160 G HA2 -0.335 3.681 3.960 0.093 0.000 0.225 160 G HA3 -0.335 3.681 3.960 0.093 0.000 0.225 160 G C 1.040 175.980 174.900 0.066 0.000 1.003 160 G CA 0.476 45.616 45.100 0.066 0.000 0.622 160 G HN 1.217 nan 8.290 nan 0.000 0.507 161 S N 0.267 116.006 115.700 0.065 0.000 2.365 161 S HA -0.011 4.515 4.470 0.093 0.000 0.221 161 S C 1.309 175.944 174.600 0.057 0.000 1.037 161 S CA 0.990 59.222 58.200 0.055 0.000 1.060 161 S CB -0.236 62.995 63.200 0.051 0.000 0.974 161 S HN 0.552 nan 8.310 nan 0.000 0.427 162 L N 2.946 124.217 121.223 0.081 0.000 2.515 162 L HA 0.112 4.509 4.340 0.093 0.000 0.281 162 L C 0.491 177.410 176.870 0.081 0.000 1.131 162 L CA -0.024 54.852 54.840 0.060 0.000 0.905 162 L CB 0.264 42.364 42.059 0.068 0.000 1.246 162 L HN 0.460 nan 8.230 nan 0.000 0.463 163 S N -0.210 115.509 115.700 0.032 0.000 2.817 163 S HA 0.079 4.605 4.470 0.093 0.000 0.262 163 S C 0.332 174.927 174.600 -0.008 0.000 1.051 163 S CA -0.383 57.841 58.200 0.039 0.000 1.185 163 S CB 0.575 63.804 63.200 0.047 0.000 1.152 163 S HN 0.460 nan 8.310 nan 0.000 0.653 164 S N 1.336 117.010 115.700 -0.042 0.000 2.475 164 S HA 0.592 5.118 4.470 0.093 0.000 0.298 164 S C 0.714 175.240 174.600 -0.125 0.000 1.119 164 S CA 0.502 58.663 58.200 -0.064 0.000 1.085 164 S CB 0.497 63.669 63.200 -0.047 0.000 1.028 164 S HN 1.710 nan 8.310 nan 0.000 0.489 165 G N 2.314 111.026 108.800 -0.147 0.000 2.374 165 G HA2 -0.094 3.922 3.960 0.093 0.000 0.289 165 G HA3 -0.094 3.922 3.960 0.093 0.000 0.289 165 G C -0.265 174.412 174.900 -0.372 0.000 1.004 165 G CA 0.323 45.275 45.100 -0.247 0.000 1.292 165 G HN 1.809 nan 8.290 nan 0.000 0.502 166 V N 1.407 121.073 119.914 -0.413 0.000 2.655 166 V HA 0.675 4.851 4.120 0.093 0.000 0.301 166 V C -0.654 175.291 176.094 -0.250 0.000 1.082 166 V CA -1.328 60.758 62.300 -0.356 0.000 0.899 166 V CB 1.713 33.429 31.823 -0.179 0.000 1.014 166 V HN 0.527 nan 8.190 nan 0.000 0.429 167 H N 3.736 122.832 119.070 0.044 0.000 2.685 167 H HA 0.484 5.096 4.556 0.093 0.000 0.286 167 H C 0.244 175.644 175.328 0.119 0.000 1.102 167 H CA -0.262 55.778 56.048 -0.013 0.000 1.254 167 H CB 1.408 31.095 29.762 -0.124 0.000 1.397 167 H HN 0.746 nan 8.280 nan 0.000 0.473 168 T N 4.449 119.126 114.554 0.204 0.000 2.869 168 T HA 0.252 4.658 4.350 0.093 0.000 0.295 168 T C 0.521 175.283 174.700 0.103 0.000 0.987 168 T CA -0.112 62.138 62.100 0.250 0.000 1.109 168 T CB 0.278 69.251 68.868 0.174 0.000 0.932 168 T HN 0.228 nan 8.240 nan 0.000 0.518 169 F N 3.047 123.066 119.950 0.116 0.000 2.408 169 F HA 0.439 5.020 4.527 0.090 0.000 0.325 169 F C -1.605 174.242 175.800 0.077 0.000 1.082 169 F CA -2.521 55.531 58.000 0.087 0.000 1.032 169 F CB 0.545 39.596 39.000 0.085 0.000 1.259 169 F HN 0.340 nan 8.300 nan 0.000 0.503 170 P HA 0.140 nan 4.420 nan 0.000 0.271 170 P C -0.931 176.482 177.300 0.188 0.000 1.216 170 P CA -0.422 62.769 63.100 0.153 0.000 0.776 170 P CB 0.365 32.136 31.700 0.119 0.000 0.881 171 A N 2.728 125.639 122.820 0.152 0.000 2.561 171 A HA 0.315 4.691 4.320 0.093 0.000 0.234 171 A C 0.480 178.185 177.584 0.201 0.000 1.055 171 A CA 0.042 52.183 52.037 0.173 0.000 0.756 171 A CB -0.502 18.524 19.000 0.044 0.000 0.986 171 A HN 0.446 nan 8.150 nan 0.000 0.505 172 V N 0.739 120.773 119.914 0.200 0.000 2.994 172 V HA 0.704 4.881 4.120 0.093 0.000 0.318 172 V C 0.021 176.204 176.094 0.148 0.000 1.085 172 V CA -1.070 61.330 62.300 0.166 0.000 0.998 172 V CB 1.500 33.379 31.823 0.094 0.000 1.063 172 V HN 0.754 nan 8.190 nan 0.000 0.447 173 L N 1.690 122.940 121.223 0.045 0.000 2.272 173 L HA 0.488 4.884 4.340 0.093 0.000 0.289 173 L C 0.416 177.228 176.870 -0.098 0.000 1.032 173 L CA 0.102 54.863 54.840 -0.132 0.000 0.810 173 L CB 1.550 43.506 42.059 -0.172 0.000 1.205 173 L HN 0.891 nan 8.230 nan 0.000 0.422 174 Q N 0.801 120.525 119.800 -0.127 0.000 3.078 174 Q HA 0.169 4.565 4.340 0.093 0.000 0.209 174 Q C 0.553 176.490 176.000 -0.106 0.000 1.169 174 Q CA -0.274 55.476 55.803 -0.087 0.000 0.335 174 Q CB 0.811 29.517 28.738 -0.053 0.000 5.772 174 Q HN 0.647 nan 8.270 nan 0.000 0.311 175 S N 1.939 117.585 115.700 -0.090 0.000 3.772 175 S HA -0.042 4.484 4.470 0.093 0.000 0.191 175 S C -0.501 174.010 174.600 -0.147 0.000 1.060 175 S CA 0.665 58.808 58.200 -0.096 0.000 1.051 175 S CB -1.769 61.388 63.200 -0.072 0.000 1.578 175 S HN 0.640 nan 8.310 nan 0.000 0.481 176 D N 0.150 120.446 120.400 -0.173 0.000 2.781 176 D HA -0.239 4.457 4.640 0.093 0.000 0.225 176 D C -0.016 176.100 176.300 -0.308 0.000 1.177 176 D CA 0.987 54.836 54.000 -0.252 0.000 0.620 176 D CB -1.441 39.195 40.800 -0.274 0.000 1.038 176 D HN 0.576 nan 8.370 nan 0.000 0.415 177 L N -1.447 119.629 121.223 -0.245 0.000 2.341 177 L HA 0.640 5.037 4.340 0.093 0.000 0.267 177 L C -0.238 176.437 176.870 -0.325 0.000 1.022 177 L CA -1.310 53.403 54.840 -0.211 0.000 0.844 177 L CB 0.895 42.899 42.059 -0.093 0.000 1.436 177 L HN -0.027 nan 8.230 nan 0.000 0.483 178 Y N -0.490 119.662 120.300 -0.247 0.000 2.341 178 Y HA 0.395 4.982 4.550 0.062 0.000 0.338 178 Y C -0.115 175.550 175.900 -0.392 0.000 0.965 178 Y CA -0.594 57.218 58.100 -0.479 0.000 1.108 178 Y CB 2.110 39.882 38.460 -1.146 0.000 1.180 178 Y HN 0.273 nan 8.280 nan 0.000 0.458 179 T N 5.864 120.439 114.554 0.035 0.000 2.841 179 T HA 0.645 5.051 4.350 0.093 0.000 0.285 179 T C -1.296 173.504 174.700 0.168 0.000 0.991 179 T CA -0.644 61.522 62.100 0.110 0.000 0.966 179 T CB 0.741 69.662 68.868 0.088 0.000 0.962 179 T HN 0.586 nan 8.240 nan 0.000 0.438 180 L N 2.396 123.756 121.223 0.229 0.000 2.393 180 L HA 0.928 5.324 4.340 0.093 0.000 0.260 180 L C -1.149 175.816 176.870 0.159 0.000 1.002 180 L CA -0.624 54.344 54.840 0.214 0.000 0.818 180 L CB 2.225 44.454 42.059 0.283 0.000 1.369 180 L HN 0.741 nan 8.230 nan 0.000 0.412 181 S N 1.492 117.278 115.700 0.143 0.000 2.541 181 S HA 0.678 5.204 4.470 0.093 0.000 0.280 181 S C -0.883 173.875 174.600 0.263 0.000 1.112 181 S CA -0.683 57.588 58.200 0.118 0.000 0.925 181 S CB 1.767 64.954 63.200 -0.022 0.000 1.067 181 S HN 0.691 nan 8.310 nan 0.000 0.479 182 S N 1.296 117.178 115.700 0.304 0.000 2.521 182 S HA 0.789 5.315 4.470 0.093 0.000 0.295 182 S C -0.424 174.493 174.600 0.528 0.000 1.098 182 S CA -0.473 58.015 58.200 0.481 0.000 0.999 182 S CB 1.188 64.671 63.200 0.471 0.000 1.034 182 S HN 1.176 nan 8.310 nan 0.000 0.483 183 S N 2.958 118.923 115.700 0.441 0.000 2.578 183 S HA 0.866 5.392 4.470 0.093 0.000 0.301 183 S C -0.922 173.625 174.600 -0.089 0.000 1.091 183 S CA -0.651 57.659 58.200 0.185 0.000 1.032 183 S CB 1.638 64.968 63.200 0.215 0.000 1.064 183 S HN 0.796 nan 8.310 nan 0.000 0.508 184 V N 1.681 121.335 119.914 -0.432 0.000 2.733 184 V HA 0.648 4.824 4.120 0.093 0.000 0.306 184 V C -1.066 174.731 176.094 -0.496 0.000 1.084 184 V CA -0.182 61.708 62.300 -0.684 0.000 0.905 184 V CB 2.410 33.337 31.823 -1.493 0.000 1.010 184 V HN 1.147 nan 8.190 nan 0.000 0.424 185 T N 5.723 120.054 114.554 -0.373 0.000 2.786 185 T HA 0.618 5.024 4.350 0.093 0.000 0.283 185 T C -0.533 174.033 174.700 -0.224 0.000 0.992 185 T CA -0.344 61.594 62.100 -0.269 0.000 0.954 185 T CB 1.344 70.101 68.868 -0.185 0.000 0.934 185 T HN 0.886 nan 8.240 nan 0.000 0.440 186 V N 2.263 122.058 119.914 -0.198 0.000 2.667 186 V HA 0.758 4.934 4.120 0.093 0.000 0.308 186 V C -2.919 173.145 176.094 -0.050 0.000 1.048 186 V CA -3.311 58.922 62.300 -0.112 0.000 0.928 186 V CB 1.297 33.069 31.823 -0.084 0.000 1.004 186 V HN 0.491 nan 8.190 nan 0.000 0.444 187 P HA 0.178 nan 4.420 nan 0.000 0.271 187 P C 1.082 178.409 177.300 0.045 0.000 1.218 187 P CA 0.272 63.376 63.100 0.006 0.000 0.780 187 P CB 1.078 32.782 31.700 0.007 0.000 0.901 188 S N 1.980 117.709 115.700 0.049 0.000 2.365 188 S HA -0.209 4.317 4.470 0.093 0.000 0.225 188 S C 1.907 176.568 174.600 0.103 0.000 1.039 188 S CA 2.180 60.431 58.200 0.085 0.000 1.033 188 S CB -1.594 61.643 63.200 0.062 0.000 0.887 188 S HN 0.536 nan 8.310 nan 0.000 0.447 189 S N 1.146 116.884 115.700 0.063 0.000 2.440 189 S HA -0.118 4.408 4.470 0.093 0.000 0.238 189 S C 1.976 176.610 174.600 0.056 0.000 1.010 189 S CA 1.590 59.818 58.200 0.046 0.000 0.972 189 S CB -1.528 61.689 63.200 0.029 0.000 0.774 189 S HN 0.908 nan 8.310 nan 0.000 0.501 190 T N -4.066 110.541 114.554 0.088 0.000 3.081 190 T HA 0.188 4.594 4.350 0.093 0.000 0.255 190 T C -0.138 174.678 174.700 0.194 0.000 1.113 190 T CA -0.396 61.766 62.100 0.103 0.000 1.082 190 T CB -0.365 68.551 68.868 0.080 0.000 0.939 190 T HN 0.614 nan 8.240 nan 0.000 0.506 191 W N 1.992 123.283 121.300 -0.015 0.000 3.138 191 W HA 0.522 5.238 4.660 0.095 0.000 0.331 191 W C -2.609 173.907 176.519 -0.005 0.000 1.166 191 W CA -2.289 55.050 57.345 -0.010 0.000 1.212 191 W CB 2.013 31.461 29.460 -0.020 0.000 1.399 191 W HN -0.241 nan 8.180 nan 0.000 0.514 192 P HA 0.002 nan 4.420 nan 0.000 0.244 192 P C 0.915 177.871 177.300 -0.573 0.000 1.632 192 P CA 0.601 62.741 63.100 -1.599 0.000 0.944 192 P CB 0.133 30.922 31.700 -1.519 0.000 1.569 193 S N -0.748 114.791 115.700 -0.268 0.000 2.383 193 S HA -0.064 4.462 4.470 0.093 0.000 0.227 193 S C 0.721 175.284 174.600 -0.062 0.000 1.026 193 S CA 0.641 58.767 58.200 -0.122 0.000 0.981 193 S CB -0.361 62.805 63.200 -0.056 0.000 0.818 193 S HN 0.245 nan 8.310 nan 0.000 0.472 194 E N 0.520 120.718 120.200 -0.002 0.000 2.288 194 E HA 0.331 4.737 4.350 0.093 0.000 0.268 194 E C -1.144 175.528 176.600 0.120 0.000 0.885 194 E CA -0.574 55.852 56.400 0.043 0.000 0.767 194 E CB 1.964 31.698 29.700 0.056 0.000 1.220 194 E HN 0.192 nan 8.360 nan 0.000 0.427 195 T N 0.987 115.606 114.554 0.108 0.000 2.758 195 T HA 0.055 4.461 4.350 0.093 0.000 0.281 195 T C -0.314 174.523 174.700 0.229 0.000 0.963 195 T CA -0.330 61.868 62.100 0.163 0.000 1.201 195 T CB -0.276 68.656 68.868 0.106 0.000 0.906 195 T HN 0.243 nan 8.240 nan 0.000 0.528 196 V N 5.846 125.966 119.914 0.343 0.000 2.348 196 V HA 0.612 4.788 4.120 0.093 0.000 0.270 196 V C 0.033 176.326 176.094 0.332 0.000 1.037 196 V CA -0.180 62.294 62.300 0.289 0.000 0.872 196 V CB 1.012 32.918 31.823 0.139 0.000 1.002 196 V HN 0.980 nan 8.190 nan 0.000 0.464 197 T N 6.815 121.551 114.554 0.303 0.000 2.856 197 T HA 0.511 4.917 4.350 0.093 0.000 0.283 197 T C -0.438 174.385 174.700 0.205 0.000 1.008 197 T CA -0.200 62.038 62.100 0.229 0.000 0.997 197 T CB 1.010 69.953 68.868 0.125 0.000 0.992 197 T HN 1.157 nan 8.240 nan 0.000 0.454 198 c N 5.628 124.176 118.600 -0.086 0.000 2.319 198 c HA 0.756 5.382 4.570 0.093 0.000 0.323 198 c C -0.305 173.532 174.090 -0.422 0.000 1.277 198 c CA -1.199 54.742 56.329 -0.648 0.000 1.517 198 c CB -0.373 41.145 42.510 -1.652 0.000 2.206 198 c HN 0.875 nan 8.230 nan 0.000 0.486 199 N N 3.721 122.207 118.700 -0.356 0.000 2.361 199 N HA 0.642 5.438 4.740 0.093 0.000 0.302 199 N C -0.741 174.622 175.510 -0.246 0.000 1.074 199 N CA -0.382 52.532 53.050 -0.226 0.000 0.850 199 N CB 2.136 40.548 38.487 -0.126 0.000 1.228 199 N HN 1.108 nan 8.380 nan 0.000 0.491 200 V N -2.436 117.361 119.914 -0.194 0.000 2.925 200 V HA 0.995 5.171 4.120 0.093 0.000 0.311 200 V C -0.995 175.019 176.094 -0.132 0.000 1.104 200 V CA -0.755 61.434 62.300 -0.184 0.000 0.954 200 V CB 1.270 32.966 31.823 -0.211 0.000 1.022 200 V HN 1.082 nan 8.190 nan 0.000 0.427 201 A N 2.771 125.519 122.820 -0.120 0.000 2.566 201 A HA 0.872 5.248 4.320 0.093 0.000 0.292 201 A C -1.269 176.270 177.584 -0.074 0.000 1.112 201 A CA -0.551 51.434 52.037 -0.085 0.000 0.707 201 A CB 1.865 20.823 19.000 -0.070 0.000 1.302 201 A HN 1.602 nan 8.150 nan 0.000 0.409 202 H N 1.647 120.611 119.070 -0.176 0.000 3.108 202 H HA 0.325 4.934 4.556 0.089 0.000 0.329 202 H C -2.822 172.442 175.328 -0.106 0.000 0.978 202 H CA -1.740 54.194 56.048 -0.191 0.000 1.413 202 H CB 2.073 31.694 29.762 -0.234 0.000 1.670 202 H HN 0.370 nan 8.280 nan 0.000 0.512 203 P HA -0.050 nan 4.420 nan 0.000 0.238 203 P C 0.107 177.130 177.300 -0.462 0.000 1.090 203 P CA 1.120 64.011 63.100 -0.348 0.000 0.944 203 P CB -0.151 31.372 31.700 -0.295 0.000 0.881 204 A N 3.137 125.864 122.820 -0.156 0.000 2.407 204 A HA 0.124 4.500 4.320 0.093 0.000 0.220 204 A C 1.048 178.657 177.584 0.042 0.000 2.882 204 A CA 0.622 52.697 52.037 0.063 0.000 1.564 204 A CB -1.279 17.972 19.000 0.420 0.000 0.204 204 A HN 0.546 nan 8.150 nan 0.000 0.548 205 S N -0.224 115.465 115.700 -0.018 0.000 3.225 205 S HA -0.260 4.266 4.470 0.093 0.000 0.308 205 S C 0.469 175.069 174.600 0.000 0.000 1.270 205 S CA 1.556 59.745 58.200 -0.018 0.000 1.011 205 S CB -2.894 60.296 63.200 -0.017 0.000 1.138 205 S HN 2.301 nan 8.310 nan 0.000 0.661 206 S N 0.703 116.421 115.700 0.029 0.000 2.579 206 S HA 0.553 5.079 4.470 0.093 0.000 0.275 206 S C 0.282 174.876 174.600 -0.009 0.000 1.345 206 S CA 0.153 58.362 58.200 0.016 0.000 1.031 206 S CB 1.451 64.668 63.200 0.029 0.000 0.892 206 S HN 1.685 nan 8.310 nan 0.000 0.529 207 T N -1.687 112.848 114.554 -0.031 0.000 3.746 207 T HA 0.487 4.894 4.350 0.093 0.000 0.254 207 T C -0.895 173.773 174.700 -0.054 0.000 0.628 207 T CA -0.412 61.660 62.100 -0.046 0.000 1.163 207 T CB -0.520 68.327 68.868 -0.035 0.000 1.083 207 T HN 1.038 nan 8.240 nan 0.000 0.521 208 K N 1.497 121.852 120.400 -0.076 0.000 2.274 208 K HA 0.856 5.232 4.320 0.093 0.000 0.262 208 K C -0.160 176.386 176.600 -0.090 0.000 0.961 208 K CA -0.508 55.732 56.287 -0.078 0.000 0.833 208 K CB 2.042 34.484 32.500 -0.097 0.000 1.102 208 K HN 0.804 nan 8.250 nan 0.000 0.436 209 V N 3.219 123.093 119.914 -0.066 0.000 2.611 209 V HA 0.147 4.323 4.120 0.093 0.000 0.286 209 V C -0.509 175.556 176.094 -0.048 0.000 1.118 209 V CA -0.426 61.833 62.300 -0.067 0.000 1.334 209 V CB -0.345 31.452 31.823 -0.044 0.000 1.555 209 V HN 0.958 nan 8.190 nan 0.000 0.594 210 D N 2.492 122.854 120.400 -0.064 0.000 2.417 210 D HA 0.101 4.797 4.640 0.093 0.000 0.250 210 D C 0.227 176.536 176.300 0.016 0.000 1.166 210 D CA 0.226 54.211 54.000 -0.026 0.000 0.881 210 D CB 0.747 41.521 40.800 -0.043 0.000 1.164 210 D HN 0.483 nan 8.370 nan 0.000 0.467 211 K N 2.404 122.842 120.400 0.063 0.000 2.248 211 K HA 0.394 4.770 4.320 0.093 0.000 0.281 211 K C -0.393 176.310 176.600 0.173 0.000 1.054 211 K CA -0.723 55.637 56.287 0.121 0.000 0.903 211 K CB 0.582 33.149 32.500 0.112 0.000 1.077 211 K HN 0.313 nan 8.250 nan 0.000 0.474 212 K N 6.275 126.823 120.400 0.246 0.000 2.166 212 K HA 0.182 4.558 4.320 0.093 0.000 0.273 212 K C -0.122 176.718 176.600 0.399 0.000 1.095 212 K CA -0.066 56.392 56.287 0.284 0.000 0.985 212 K CB -1.063 31.607 32.500 0.284 0.000 1.172 212 K HN 0.653 nan 8.250 nan 0.000 0.401 213 I N 0.491 121.250 120.570 0.315 0.000 2.437 213 I HA 0.418 4.644 4.170 0.093 0.000 0.298 213 I C 0.509 176.802 176.117 0.294 0.000 0.984 213 I CA -1.565 59.904 61.300 0.281 0.000 1.214 213 I CB 1.700 39.789 38.000 0.148 0.000 1.365 213 I HN 0.238 nan 8.210 nan 0.000 0.469 214 V N 3.524 123.560 119.914 0.203 0.000 2.999 214 V HA 0.173 4.349 4.120 0.093 0.000 0.307 214 V C -2.084 174.083 176.094 0.122 0.000 1.084 214 V CA -1.005 61.404 62.300 0.183 0.000 1.155 214 V CB -0.612 31.180 31.823 -0.052 0.000 0.975 214 V HN 0.704 nan 8.190 nan 0.000 0.490 215 P HA 0.417 nan 4.420 nan 0.000 0.301 215 P C -0.584 176.746 177.300 0.051 0.000 1.348 215 P CA -0.842 62.308 63.100 0.083 0.000 0.826 215 P CB 0.921 32.674 31.700 0.088 0.000 0.945 216 R N 3.029 123.551 120.500 0.037 0.000 2.570 216 R HA 0.113 4.509 4.340 0.093 0.000 0.277 216 R C 0.505 176.817 176.300 0.020 0.000 1.039 216 R CA 0.699 56.813 56.100 0.023 0.000 1.065 216 R CB -0.475 29.837 30.300 0.019 0.000 0.964 216 R HN 0.647 nan 8.270 nan 0.000 0.428 217 D N 0.000 120.408 120.400 0.014 0.000 6.856 217 D HA 0.000 4.696 4.640 0.093 0.000 0.175 217 D CA 0.000 54.007 54.000 0.012 0.000 0.868 217 D CB 0.000 40.806 40.800 0.009 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683