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 3ppe_1_B DATA FIRST_RESID 1 DATA SEQUENCE DWIWNRMHIR EEIDSPLPHH VGKLTSSVGN KNAMYIIEGE SANTIFKVQG DATA SEQUENCE YDGDIYAFER LDREKKAEYE LTAHIIDRRN NRSLEPPSKF IIKVSDINDN DATA SEQUENCE APIFVQKIFN GSVPEMSRLG TSVTKVTAED ADDPTVAGHA TVTYQIIKGN DATA SEQUENCE EYFTVDDSGV IFTARADLDR ESQSAYEIIV KAKDALGLTG ESSTATVIIR DATA SEQUENCE LTD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.171 176.300 -0.215 0.000 2.045 1 D CA 0.000 53.922 54.000 -0.129 0.000 0.868 1 D CB 0.000 40.781 40.800 -0.032 0.000 0.688 2 W N 2.757 124.037 121.300 -0.033 0.000 2.316 2 W HA 0.552 5.212 4.660 0.000 0.000 0.311 2 W C 0.415 176.831 176.519 -0.172 0.000 1.217 2 W CA -0.501 56.755 57.345 -0.148 0.000 1.199 2 W CB 0.760 30.171 29.460 -0.083 0.000 1.202 2 W HN 0.164 nan 8.180 nan 0.000 0.528 3 I N 3.571 124.101 120.570 -0.067 0.000 2.337 3 I HA 0.125 4.295 4.170 0.000 0.000 0.285 3 I C -0.200 175.854 176.117 -0.105 0.000 1.041 3 I CA -0.301 60.977 61.300 -0.037 0.000 1.199 3 I CB 0.610 38.592 38.000 -0.030 0.000 1.370 3 I HN 0.691 nan 8.210 nan 0.000 0.470 4 W N 3.382 124.763 121.300 0.135 0.000 2.907 4 W HA 0.033 4.693 4.660 0.000 0.000 0.271 4 W C 1.434 177.993 176.519 0.066 0.000 1.253 4 W CA -0.357 57.048 57.345 0.099 0.000 1.501 4 W CB 0.319 29.818 29.460 0.065 0.000 1.047 4 W HN 0.495 nan 8.180 nan 0.000 0.610 5 N N 1.729 120.586 118.700 0.262 0.000 3.303 5 N HA 0.100 4.840 4.740 0.000 0.000 0.304 5 N C -0.460 175.151 175.510 0.170 0.000 1.302 5 N CA 0.396 53.560 53.050 0.189 0.000 1.213 5 N CB -0.227 38.365 38.487 0.175 0.000 1.481 5 N HN -0.054 nan 8.380 nan 0.000 0.546 6 R N 0.625 121.202 120.500 0.128 0.000 2.698 6 R HA 0.510 4.850 4.340 0.000 0.000 0.275 6 R C -0.376 175.890 176.300 -0.056 0.000 1.001 6 R CA -0.465 55.640 56.100 0.009 0.000 0.896 6 R CB 1.986 32.245 30.300 -0.069 0.000 1.218 6 R HN 0.292 nan 8.270 nan 0.000 0.462 7 M N 1.250 120.739 119.600 -0.186 0.000 2.644 7 M HA 0.478 4.958 4.480 0.000 0.000 0.304 7 M C -1.087 174.929 176.300 -0.472 0.000 1.215 7 M CA -0.835 54.354 55.300 -0.184 0.000 0.871 7 M CB 2.430 34.982 32.600 -0.080 0.000 1.740 7 M HN 0.541 nan 8.290 nan 0.000 0.464 8 H N 0.672 119.747 119.070 0.009 0.000 2.771 8 H HA 0.729 5.285 4.556 0.000 0.000 0.361 8 H C -1.492 173.848 175.328 0.019 0.000 1.108 8 H CA -0.586 55.475 56.048 0.021 0.000 1.201 8 H CB 2.405 32.181 29.762 0.024 0.000 1.681 8 H HN 0.621 nan 8.280 nan 0.000 0.534 9 I N 1.220 121.879 120.570 0.148 0.000 2.619 9 I HA 0.414 4.585 4.170 0.000 0.000 0.292 9 I C -0.762 175.428 176.117 0.122 0.000 1.100 9 I CA -0.919 60.452 61.300 0.119 0.000 1.043 9 I CB 1.645 39.725 38.000 0.134 0.000 1.239 9 I HN 0.520 nan 8.210 nan 0.000 0.420 10 R N 5.085 125.633 120.500 0.080 0.000 2.543 10 R HA 0.148 4.488 4.340 0.000 0.000 0.277 10 R C -0.251 176.088 176.300 0.066 0.000 1.074 10 R CA -0.183 55.954 56.100 0.061 0.000 1.076 10 R CB 0.679 30.990 30.300 0.018 0.000 0.993 10 R HN 0.701 nan 8.270 nan 0.000 0.459 11 E N 3.033 123.277 120.200 0.074 0.000 2.374 11 E HA 0.022 4.372 4.350 0.000 0.000 0.260 11 E C -0.721 175.903 176.600 0.040 0.000 1.101 11 E CA -0.647 55.799 56.400 0.077 0.000 0.907 11 E CB 0.662 30.411 29.700 0.082 0.000 1.014 11 E HN 0.495 nan 8.360 nan 0.000 0.427 12 E N 0.088 120.315 120.200 0.045 0.000 2.476 12 E HA -0.217 4.133 4.350 0.000 0.000 0.251 12 E C -0.448 176.150 176.600 -0.005 0.000 1.130 12 E CA 0.676 57.091 56.400 0.025 0.000 0.736 12 E CB -2.066 27.643 29.700 0.015 0.000 1.298 12 E HN 0.555 nan 8.360 nan 0.000 0.400 13 I N 1.299 121.848 120.570 -0.034 0.000 2.517 13 I HA -0.038 4.132 4.170 0.000 0.000 0.285 13 I C 1.542 177.619 176.117 -0.067 0.000 1.106 13 I CA 0.259 61.467 61.300 -0.153 0.000 1.402 13 I CB 0.401 38.104 38.000 -0.494 0.000 1.399 13 I HN -0.127 nan 8.210 nan 0.000 0.535 14 D N 2.986 123.354 120.400 -0.053 0.000 2.346 14 D HA -0.010 4.630 4.640 0.000 0.000 0.206 14 D C 1.032 177.357 176.300 0.041 0.000 1.001 14 D CA 0.415 54.421 54.000 0.009 0.000 0.871 14 D CB 0.245 41.045 40.800 0.000 0.000 0.943 14 D HN 0.590 nan 8.370 nan 0.000 0.518 15 S N 0.872 116.586 115.700 0.023 0.000 2.596 15 S HA 0.284 4.754 4.470 0.000 0.000 0.260 15 S C -2.498 172.228 174.600 0.210 0.000 1.336 15 S CA -1.202 57.047 58.200 0.081 0.000 0.993 15 S CB 0.106 63.330 63.200 0.039 0.000 0.923 15 S HN -0.152 nan 8.310 nan 0.000 0.567 16 P HA 0.111 nan 4.420 nan 0.000 0.258 16 P C -0.254 177.081 177.300 0.058 0.000 1.187 16 P CA 0.104 63.252 63.100 0.079 0.000 0.767 16 P CB -0.094 31.628 31.700 0.036 0.000 0.770 17 L N 5.727 126.855 121.223 -0.157 0.000 2.613 17 L HA -0.041 4.299 4.340 0.000 0.000 0.304 17 L C -1.223 175.471 176.870 -0.293 0.000 1.266 17 L CA -0.661 53.887 54.840 -0.486 0.000 0.868 17 L CB -0.610 41.211 42.059 -0.398 0.000 1.111 17 L HN 0.355 nan 8.230 nan 0.000 0.515 18 P HA 0.329 nan 4.420 nan 0.000 0.284 18 P C -1.451 175.711 177.300 -0.230 0.000 1.287 18 P CA -0.645 62.056 63.100 -0.665 0.000 0.824 18 P CB 0.886 31.855 31.700 -1.219 0.000 1.180 19 H N -1.574 117.484 119.070 -0.020 0.000 2.505 19 H HA 0.293 4.849 4.556 0.000 0.000 0.338 19 H C -0.131 175.192 175.328 -0.009 0.000 1.057 19 H CA -0.599 55.486 56.048 0.061 0.000 1.202 19 H CB 0.850 30.616 29.762 0.005 0.000 1.466 19 H HN 0.518 nan 8.280 nan 0.000 0.499 20 H N 2.704 121.684 119.070 -0.150 0.000 2.929 20 H HA 0.008 4.564 4.556 0.000 0.000 0.317 20 H C 0.317 175.481 175.328 -0.273 0.000 1.031 20 H CA 0.006 55.643 56.048 -0.685 0.000 1.466 20 H CB 0.640 30.074 29.762 -0.547 0.000 1.482 20 H HN 0.420 nan 8.280 nan 0.000 0.561 21 V N 4.058 123.599 119.914 -0.623 0.000 2.436 21 V HA 0.331 4.451 4.120 0.000 0.000 0.240 21 V C 1.374 177.207 176.094 -0.435 0.000 1.040 21 V CA 1.311 63.412 62.300 -0.332 0.000 1.052 21 V CB -0.318 31.412 31.823 -0.155 0.000 0.707 21 V HN 1.023 nan 8.190 nan 0.000 0.469 22 G N -0.643 107.719 108.800 -0.730 0.000 2.325 22 G HA2 0.413 4.373 3.960 0.000 0.000 0.295 22 G HA3 0.413 4.373 3.960 0.000 0.000 0.295 22 G C -1.726 172.965 174.900 -0.348 0.000 1.274 22 G CA -0.489 44.361 45.100 -0.417 0.000 0.857 22 G HN 0.101 nan 8.290 nan 0.000 0.499 23 K N 0.190 120.477 120.400 -0.188 0.000 2.482 23 K HA 0.594 4.914 4.320 0.000 0.000 0.251 23 K C -0.874 175.561 176.600 -0.276 0.000 0.936 23 K CA -0.719 55.460 56.287 -0.180 0.000 0.791 23 K CB 1.681 34.146 32.500 -0.058 0.000 1.213 23 K HN 0.448 nan 8.250 nan 0.000 0.428 24 L N 2.628 123.601 121.223 -0.416 0.000 2.371 24 L HA 0.373 4.713 4.340 0.000 0.000 0.272 24 L C -0.139 176.464 176.870 -0.445 0.000 1.124 24 L CA -0.254 54.296 54.840 -0.484 0.000 0.816 24 L CB 1.595 43.297 42.059 -0.594 0.000 1.129 24 L HN 0.634 nan 8.230 nan 0.000 0.448 25 T N 1.258 115.707 114.554 -0.175 0.000 2.881 25 T HA 0.265 4.615 4.350 0.000 0.000 0.291 25 T C -0.553 174.222 174.700 0.127 0.000 0.990 25 T CA -0.465 61.640 62.100 0.008 0.000 0.976 25 T CB 1.623 70.475 68.868 -0.027 0.000 0.970 25 T HN 0.532 nan 8.240 nan 0.000 0.438 26 S N 1.401 117.266 115.700 0.275 0.000 2.472 26 S HA 0.413 4.883 4.470 0.000 0.000 0.303 26 S C 1.349 175.998 174.600 0.081 0.000 1.099 26 S CA -0.579 57.706 58.200 0.142 0.000 1.077 26 S CB 0.933 64.186 63.200 0.088 0.000 1.031 26 S HN 0.733 nan 8.310 nan 0.000 0.487 27 S N 3.377 119.097 115.700 0.034 0.000 2.603 27 S HA 0.060 4.530 4.470 0.000 0.000 0.229 27 S C 0.500 175.104 174.600 0.006 0.000 0.972 27 S CA -0.157 58.052 58.200 0.016 0.000 0.935 27 S CB -0.448 62.752 63.200 0.000 0.000 0.769 27 S HN 0.527 nan 8.310 nan 0.000 0.536 28 V N 2.935 122.847 119.914 -0.003 0.000 2.450 28 V HA 0.494 4.614 4.120 0.000 0.000 0.281 28 V C 1.440 177.521 176.094 -0.021 0.000 1.019 28 V CA 0.926 63.213 62.300 -0.022 0.000 1.062 28 V CB -0.638 31.156 31.823 -0.048 0.000 0.979 28 V HN 0.829 nan 8.190 nan 0.000 0.477 29 G N 5.655 114.446 108.800 -0.015 0.000 2.554 29 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 29 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 29 G C 0.113 174.998 174.900 -0.025 0.000 1.172 29 G CA 0.126 45.213 45.100 -0.022 0.000 0.950 29 G HN 0.706 nan 8.290 nan 0.000 0.557 30 N N 1.909 120.588 118.700 -0.035 0.000 2.374 30 N HA 0.309 5.049 4.740 0.000 0.000 0.241 30 N C 0.375 175.863 175.510 -0.037 0.000 1.262 30 N CA 0.895 53.923 53.050 -0.036 0.000 0.880 30 N CB 0.214 38.677 38.487 -0.040 0.000 1.105 30 N HN 0.669 nan 8.380 nan 0.000 0.438 31 K N 0.544 120.924 120.400 -0.033 0.000 3.470 31 K HA -0.141 4.179 4.320 0.000 0.000 0.305 31 K C -0.591 175.987 176.600 -0.036 0.000 1.363 31 K CA 0.521 56.787 56.287 -0.035 0.000 0.927 31 K CB -1.866 30.617 32.500 -0.028 0.000 1.355 31 K HN 0.857 nan 8.250 nan 0.000 0.466 32 N N -3.348 115.330 118.700 -0.038 0.000 2.710 32 N HA -0.017 4.723 4.740 0.000 0.000 0.143 32 N C -0.564 174.926 175.510 -0.033 0.000 1.546 32 N CA 0.641 53.672 53.050 -0.031 0.000 3.165 32 N CB -0.589 37.882 38.487 -0.027 0.000 1.435 32 N HN 0.318 nan 8.380 nan 0.000 1.068 33 A N 1.222 124.010 122.820 -0.052 0.000 2.306 33 A HA 0.887 5.208 4.320 0.000 0.000 0.330 33 A C 0.275 177.805 177.584 -0.091 0.000 1.146 33 A CA -0.453 51.533 52.037 -0.085 0.000 0.827 33 A CB 0.677 19.596 19.000 -0.136 0.000 1.178 33 A HN 0.203 nan 8.150 nan 0.000 0.490 34 M N 0.651 120.197 119.600 -0.089 0.000 2.457 34 M HA 0.617 5.097 4.480 0.000 0.000 0.300 34 M C -1.865 174.402 176.300 -0.055 0.000 1.141 34 M CA -0.508 54.777 55.300 -0.025 0.000 0.901 34 M CB 1.431 34.065 32.600 0.057 0.000 1.687 34 M HN 0.519 nan 8.290 nan 0.000 0.449 35 Y N 3.004 123.355 120.300 0.085 0.000 2.377 35 Y HA 0.489 5.039 4.550 0.000 0.000 0.330 35 Y C -0.070 175.890 175.900 0.100 0.000 1.108 35 Y CA -0.295 57.856 58.100 0.086 0.000 1.308 35 Y CB 0.755 39.256 38.460 0.069 0.000 1.216 35 Y HN 0.473 nan 8.280 nan 0.000 0.518 36 I N 5.562 126.296 120.570 0.274 0.000 2.545 36 I HA 0.422 4.592 4.170 0.000 0.000 0.292 36 I C -0.247 176.054 176.117 0.307 0.000 1.040 36 I CA -1.175 60.256 61.300 0.218 0.000 1.068 36 I CB 1.676 39.745 38.000 0.115 0.000 1.251 36 I HN 0.546 nan 8.210 nan 0.000 0.424 37 I N 2.637 123.361 120.570 0.256 0.000 2.740 37 I HA 0.808 4.978 4.170 0.000 0.000 0.303 37 I C -0.621 175.633 176.117 0.229 0.000 1.044 37 I CA -0.573 60.908 61.300 0.302 0.000 1.064 37 I CB 2.510 40.685 38.000 0.292 0.000 1.249 37 I HN 0.700 nan 8.210 nan 0.000 0.433 38 E N 2.925 123.264 120.200 0.232 0.000 2.433 38 E HA 0.894 5.244 4.350 0.000 0.000 0.273 38 E C -0.262 176.390 176.600 0.087 0.000 0.950 38 E CA -0.969 55.521 56.400 0.150 0.000 0.796 38 E CB 2.361 32.167 29.700 0.177 0.000 1.330 38 E HN 1.214 nan 8.360 nan 0.000 0.455 39 G N 0.663 109.502 108.800 0.064 0.000 2.306 39 G HA2 -0.109 3.851 3.960 0.000 0.000 0.262 39 G HA3 -0.109 3.851 3.960 0.000 0.000 0.262 39 G C -1.295 173.646 174.900 0.070 0.000 1.263 39 G CA -0.759 44.360 45.100 0.031 0.000 1.088 39 G HN 0.591 nan 8.290 nan 0.000 0.489 40 E N 0.796 121.050 120.200 0.090 0.000 2.328 40 E HA 0.406 4.757 4.350 0.000 0.000 0.265 40 E C 0.620 177.402 176.600 0.303 0.000 1.057 40 E CA 0.778 57.300 56.400 0.203 0.000 0.916 40 E CB 0.371 30.221 29.700 0.251 0.000 0.993 40 E HN 0.986 nan 8.360 nan 0.000 0.446 41 S N 0.539 116.372 115.700 0.222 0.000 3.380 41 S HA -0.251 4.220 4.470 0.000 0.000 0.300 41 S C 0.259 174.950 174.600 0.151 0.000 1.255 41 S CA 0.605 58.891 58.200 0.143 0.000 0.963 41 S CB -1.160 62.078 63.200 0.065 0.000 1.106 41 S HN 0.763 nan 8.310 nan 0.000 0.629 42 A N 1.350 124.271 122.820 0.167 0.000 2.477 42 A HA 0.546 4.866 4.320 0.000 0.000 0.246 42 A C 1.174 178.810 177.584 0.086 0.000 1.078 42 A CA 0.479 52.612 52.037 0.160 0.000 0.770 42 A CB 0.028 19.104 19.000 0.126 0.000 1.011 42 A HN 0.629 nan 8.150 nan 0.000 0.494 43 N N -0.020 118.722 118.700 0.071 0.000 2.936 43 N HA -0.235 4.505 4.740 0.000 0.000 0.236 43 N C 0.941 176.410 175.510 -0.068 0.000 0.930 43 N CA 2.274 55.321 53.050 -0.005 0.000 0.966 43 N CB -1.638 36.851 38.487 0.004 0.000 1.090 43 N HN 1.031 nan 8.380 nan 0.000 0.592 44 T N -2.233 112.283 114.554 -0.062 0.000 3.397 44 T HA 0.368 4.718 4.350 0.000 0.000 0.233 44 T C 1.881 176.493 174.700 -0.148 0.000 0.969 44 T CA 0.400 62.439 62.100 -0.103 0.000 1.316 44 T CB -0.224 68.606 68.868 -0.063 0.000 1.175 44 T HN 0.051 nan 8.240 nan 0.000 0.381 45 I N 0.364 120.801 120.570 -0.222 0.000 2.163 45 I HA 0.124 4.294 4.170 0.000 0.000 0.240 45 I C 0.242 176.109 176.117 -0.418 0.000 1.081 45 I CA 1.068 62.106 61.300 -0.437 0.000 1.353 45 I CB -0.206 37.256 38.000 -0.897 0.000 1.054 45 I HN 0.149 nan 8.210 nan 0.000 0.407 46 F N 1.753 121.710 119.950 0.012 0.000 2.404 46 F HA 0.409 4.937 4.527 0.000 0.000 0.354 46 F C 0.090 175.939 175.800 0.083 0.000 1.122 46 F CA -0.611 57.430 58.000 0.069 0.000 1.080 46 F CB 0.835 39.824 39.000 -0.017 0.000 1.131 46 F HN -0.208 nan 8.300 nan 0.000 0.471 47 K N 2.568 123.168 120.400 0.332 0.000 2.371 47 K HA 0.577 4.897 4.320 0.000 0.000 0.251 47 K C -1.174 175.583 176.600 0.261 0.000 0.934 47 K CA -1.079 55.309 56.287 0.168 0.000 0.798 47 K CB 2.917 35.322 32.500 -0.157 0.000 1.204 47 K HN 0.253 nan 8.250 nan 0.000 0.427 48 V N 3.341 123.360 119.914 0.175 0.000 2.555 48 V HA 0.057 4.177 4.120 0.000 0.000 0.286 48 V C -0.159 176.023 176.094 0.148 0.000 1.044 48 V CA -0.018 62.384 62.300 0.171 0.000 1.026 48 V CB 0.888 32.801 31.823 0.150 0.000 0.981 48 V HN 0.633 nan 8.190 nan 0.000 0.480 49 Q N 3.409 123.314 119.800 0.175 0.000 2.292 49 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 49 Q C -0.032 175.971 176.000 0.005 0.000 1.024 49 Q CA -0.307 55.543 55.803 0.078 0.000 0.768 49 Q CB 2.445 31.225 28.738 0.070 0.000 1.250 49 Q HN 0.871 nan 8.270 nan 0.000 0.447 50 G N 0.875 109.563 108.800 -0.186 0.000 2.417 50 G HA2 0.536 4.496 3.960 0.000 0.000 0.334 50 G HA3 0.536 4.496 3.960 0.000 0.000 0.334 50 G C -0.838 173.729 174.900 -0.555 0.000 1.150 50 G CA -0.235 44.686 45.100 -0.298 0.000 0.923 50 G HN 0.565 nan 8.290 nan 0.000 0.485 51 Y N -0.545 119.820 120.300 0.108 0.000 2.738 51 Y HA 0.305 4.855 4.550 0.000 0.000 0.249 51 Y C 0.611 176.631 175.900 0.201 0.000 1.153 51 Y CA -0.820 57.365 58.100 0.142 0.000 1.165 51 Y CB 1.131 39.654 38.460 0.104 0.000 1.235 51 Y HN 0.378 nan 8.280 nan 0.000 0.559 52 D N 0.041 120.590 120.400 0.249 0.000 2.440 52 D HA 0.251 4.891 4.640 0.000 0.000 0.216 52 D C 1.604 177.862 176.300 -0.070 0.000 1.150 52 D CA 0.841 54.950 54.000 0.181 0.000 0.832 52 D CB 0.748 41.627 40.800 0.132 0.000 0.992 52 D HN 0.432 nan 8.370 nan 0.000 0.502 53 G N 1.278 109.982 108.800 -0.160 0.000 2.141 53 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 53 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 53 G C -0.137 174.590 174.900 -0.287 0.000 0.982 53 G CA -0.404 44.312 45.100 -0.639 0.000 0.662 53 G HN 0.229 nan 8.290 nan 0.000 0.527 54 D N 0.285 120.661 120.400 -0.041 0.000 2.424 54 D HA 0.343 4.983 4.640 0.000 0.000 0.244 54 D C 0.832 177.197 176.300 0.108 0.000 1.134 54 D CA 0.533 54.584 54.000 0.085 0.000 0.881 54 D CB 1.102 42.115 40.800 0.355 0.000 1.191 54 D HN 0.314 nan 8.370 nan 0.000 0.445 55 I N 2.370 122.910 120.570 -0.049 0.000 2.441 55 I HA 0.252 4.422 4.170 0.000 0.000 0.295 55 I C -0.681 175.410 176.117 -0.042 0.000 0.994 55 I CA -0.764 60.572 61.300 0.060 0.000 1.144 55 I CB 1.099 39.107 38.000 0.012 0.000 1.314 55 I HN 0.225 nan 8.210 nan 0.000 0.445 56 Y N 3.218 123.626 120.300 0.180 0.000 2.524 56 Y HA 0.670 5.220 4.550 0.000 0.000 0.344 56 Y C 0.224 176.255 175.900 0.219 0.000 1.012 56 Y CA -0.822 57.357 58.100 0.131 0.000 1.068 56 Y CB 2.090 40.569 38.460 0.030 0.000 1.249 56 Y HN 0.543 nan 8.280 nan 0.000 0.468 57 A N 2.077 124.995 122.820 0.164 0.000 2.301 57 A HA 0.579 4.899 4.320 0.000 0.000 0.312 57 A C -0.784 176.660 177.584 -0.233 0.000 1.182 57 A CA -0.326 51.733 52.037 0.037 0.000 0.826 57 A CB -0.031 19.000 19.000 0.052 0.000 1.134 57 A HN 0.825 nan 8.150 nan 0.000 0.501 58 F N 0.317 120.154 119.950 -0.188 0.000 2.653 58 F HA 0.222 4.749 4.527 0.000 0.000 0.304 58 F C 0.748 176.440 175.800 -0.180 0.000 1.092 58 F CA 0.316 58.215 58.000 -0.169 0.000 1.279 58 F CB 0.591 39.515 39.000 -0.126 0.000 1.044 58 F HN 0.583 nan 8.300 nan 0.000 0.564 59 E N -0.087 120.057 120.200 -0.092 0.000 2.369 59 E HA 0.426 4.776 4.350 0.000 0.000 0.270 59 E C -0.538 176.044 176.600 -0.030 0.000 0.909 59 E CA -1.121 55.236 56.400 -0.072 0.000 0.775 59 E CB 2.055 31.712 29.700 -0.073 0.000 1.270 59 E HN 0.025 nan 8.360 nan 0.000 0.445 60 R N 1.111 121.632 120.500 0.035 0.000 2.543 60 R HA 0.322 4.662 4.340 0.000 0.000 0.277 60 R C -0.330 176.016 176.300 0.077 0.000 1.074 60 R CA 0.007 56.170 56.100 0.105 0.000 1.076 60 R CB 0.396 30.757 30.300 0.101 0.000 0.993 60 R HN 0.281 nan 8.270 nan 0.000 0.459 61 L N 1.198 122.484 121.223 0.104 0.000 2.330 61 L HA 0.366 4.706 4.340 0.000 0.000 0.271 61 L C -0.401 176.535 176.870 0.111 0.000 1.013 61 L CA -0.846 54.070 54.840 0.126 0.000 0.816 61 L CB 1.694 43.867 42.059 0.190 0.000 1.287 61 L HN 0.505 nan 8.230 nan 0.000 0.435 62 D N 0.933 121.401 120.400 0.113 0.000 2.462 62 D HA 0.194 4.834 4.640 0.000 0.000 0.245 62 D C 0.719 177.070 176.300 0.084 0.000 1.122 62 D CA -0.468 53.580 54.000 0.081 0.000 0.864 62 D CB 1.382 42.217 40.800 0.058 0.000 1.098 62 D HN 0.385 nan 8.370 nan 0.000 0.541 63 R N 2.364 122.912 120.500 0.079 0.000 2.127 63 R HA -0.164 4.176 4.340 0.000 0.000 0.238 63 R C 0.594 176.915 176.300 0.035 0.000 1.134 63 R CA 1.380 57.520 56.100 0.067 0.000 0.975 63 R CB 0.355 30.697 30.300 0.070 0.000 0.865 63 R HN 0.366 nan 8.270 nan 0.000 0.447 64 E N -0.093 120.126 120.200 0.031 0.000 2.347 64 E HA -0.114 4.237 4.350 0.000 0.000 0.196 64 E C 1.556 178.162 176.600 0.010 0.000 1.008 64 E CA 0.882 57.292 56.400 0.017 0.000 0.852 64 E CB 0.108 29.817 29.700 0.015 0.000 0.783 64 E HN 0.277 nan 8.360 nan 0.000 0.505 65 K N 0.118 120.530 120.400 0.018 0.000 2.121 65 K HA 0.065 4.385 4.320 0.000 0.000 0.203 65 K C 0.257 176.850 176.600 -0.012 0.000 1.041 65 K CA 0.600 56.895 56.287 0.013 0.000 0.969 65 K CB 0.430 32.951 32.500 0.034 0.000 0.799 65 K HN -0.130 nan 8.250 nan 0.000 0.456 66 K N -0.985 119.404 120.400 -0.018 0.000 2.565 66 K HA 0.316 4.636 4.320 0.000 0.000 0.251 66 K C -0.791 175.735 176.600 -0.123 0.000 0.956 66 K CA -0.210 56.001 56.287 -0.125 0.000 0.809 66 K CB 1.832 34.187 32.500 -0.241 0.000 1.267 66 K HN 0.063 nan 8.250 nan 0.000 0.438 67 A N 3.702 126.439 122.820 -0.139 0.000 2.095 67 A HA 0.117 4.437 4.320 0.000 0.000 0.212 67 A C 0.001 177.545 177.584 -0.068 0.000 1.162 67 A CA 0.916 52.917 52.037 -0.059 0.000 0.753 67 A CB -0.126 18.850 19.000 -0.040 0.000 0.840 67 A HN 0.808 nan 8.150 nan 0.000 0.468 68 E N -2.582 117.487 120.200 -0.219 0.000 2.416 68 E HA 0.541 4.891 4.350 0.000 0.000 0.280 68 E C -1.985 174.389 176.600 -0.376 0.000 1.055 68 E CA -0.845 55.464 56.400 -0.152 0.000 0.825 68 E CB 0.659 30.309 29.700 -0.083 0.000 1.312 68 E HN 0.097 nan 8.360 nan 0.000 0.452 69 Y N 0.233 120.485 120.300 -0.080 0.000 2.354 69 Y HA 0.273 4.824 4.550 0.000 0.000 0.330 69 Y C -0.633 175.137 175.900 -0.215 0.000 1.011 69 Y CA -0.851 57.191 58.100 -0.096 0.000 1.099 69 Y CB 2.352 40.772 38.460 -0.066 0.000 1.179 69 Y HN 0.376 nan 8.280 nan 0.000 0.442 70 E N 4.434 124.600 120.200 -0.056 0.000 2.194 70 E HA 0.464 4.814 4.350 0.000 0.000 0.284 70 E C -1.188 175.270 176.600 -0.237 0.000 1.035 70 E CA -0.440 55.861 56.400 -0.165 0.000 0.836 70 E CB 1.256 30.896 29.700 -0.100 0.000 1.070 70 E HN 0.368 nan 8.360 nan 0.000 0.401 71 L N 1.804 122.715 121.223 -0.520 0.000 2.309 71 L HA 0.472 4.812 4.340 0.000 0.000 0.261 71 L C -0.100 176.504 176.870 -0.443 0.000 1.021 71 L CA -0.568 53.938 54.840 -0.557 0.000 0.823 71 L CB 2.292 43.832 42.059 -0.866 0.000 1.366 71 L HN 0.370 nan 8.230 nan 0.000 0.423 72 T N 0.604 115.093 114.554 -0.108 0.000 2.848 72 T HA 0.800 5.150 4.350 0.000 0.000 0.285 72 T C -0.627 174.194 174.700 0.201 0.000 0.995 72 T CA -0.604 61.532 62.100 0.059 0.000 0.970 72 T CB 1.734 70.600 68.868 -0.003 0.000 0.976 72 T HN 0.683 nan 8.240 nan 0.000 0.441 73 A N 3.187 126.152 122.820 0.241 0.000 2.303 73 A HA 0.755 5.075 4.320 0.000 0.000 0.317 73 A C -0.465 177.037 177.584 -0.137 0.000 1.149 73 A CA -0.642 51.503 52.037 0.180 0.000 0.822 73 A CB 0.579 19.654 19.000 0.125 0.000 1.131 73 A HN 0.930 nan 8.150 nan 0.000 0.493 74 H N 0.224 119.388 119.070 0.157 0.000 2.797 74 H HA 0.606 5.162 4.556 0.000 0.000 0.372 74 H C -1.425 173.943 175.328 0.067 0.000 1.168 74 H CA -0.444 55.661 56.048 0.095 0.000 1.163 74 H CB 2.211 32.017 29.762 0.073 0.000 1.778 74 H HN 0.631 nan 8.280 nan 0.000 0.551 75 I N 2.691 123.324 120.570 0.105 0.000 2.478 75 I HA 0.266 4.436 4.170 0.000 0.000 0.287 75 I C -1.519 174.583 176.117 -0.025 0.000 1.042 75 I CA -0.653 60.612 61.300 -0.058 0.000 1.067 75 I CB 0.785 38.639 38.000 -0.243 0.000 1.233 75 I HN 0.309 nan 8.210 nan 0.000 0.431 76 I N 6.576 127.125 120.570 -0.034 0.000 2.433 76 I HA 0.322 4.492 4.170 0.000 0.000 0.292 76 I C -0.214 175.883 176.117 -0.033 0.000 1.001 76 I CA -0.525 60.766 61.300 -0.015 0.000 1.119 76 I CB 1.428 39.428 38.000 -0.000 0.000 1.289 76 I HN 0.561 nan 8.210 nan 0.000 0.438 77 D N 5.910 126.294 120.400 -0.026 0.000 2.401 77 D HA 0.052 4.692 4.640 0.000 0.000 0.254 77 D C 1.291 177.582 176.300 -0.015 0.000 1.192 77 D CA 0.160 54.145 54.000 -0.024 0.000 0.885 77 D CB 1.156 41.944 40.800 -0.019 0.000 1.147 77 D HN 0.406 nan 8.370 nan 0.000 0.478 78 R N 3.352 123.844 120.500 -0.012 0.000 2.096 78 R HA -0.144 4.196 4.340 0.000 0.000 0.235 78 R C 1.985 178.283 176.300 -0.004 0.000 1.127 78 R CA 1.023 57.122 56.100 -0.002 0.000 0.968 78 R CB 0.058 30.361 30.300 0.005 0.000 0.861 78 R HN 0.464 nan 8.270 nan 0.000 0.440 79 R N 0.781 121.277 120.500 -0.007 0.000 2.082 79 R HA -0.143 4.197 4.340 0.000 0.000 0.234 79 R C 1.672 177.969 176.300 -0.006 0.000 1.136 79 R CA 2.090 58.186 56.100 -0.007 0.000 0.935 79 R CB -0.370 29.925 30.300 -0.009 0.000 0.842 79 R HN 0.567 nan 8.270 nan 0.000 0.430 80 N N -1.616 117.080 118.700 -0.006 0.000 2.159 80 N HA 0.073 4.813 4.740 0.000 0.000 0.217 80 N C -0.399 175.107 175.510 -0.006 0.000 1.223 80 N CA -0.214 52.833 53.050 -0.006 0.000 0.896 80 N CB 0.581 39.065 38.487 -0.005 0.000 1.064 80 N HN 0.000 nan 8.380 nan 0.000 0.518 81 N N 1.152 119.848 118.700 -0.007 0.000 2.747 81 N HA -0.176 4.564 4.740 0.000 0.000 0.249 81 N C -0.830 174.677 175.510 -0.006 0.000 1.107 81 N CA 0.579 53.624 53.050 -0.008 0.000 0.707 81 N CB -0.785 37.696 38.487 -0.010 0.000 1.054 81 N HN 0.587 nan 8.380 nan 0.000 0.555 82 R N 0.685 121.182 120.500 -0.004 0.000 2.357 82 R HA 0.288 4.629 4.340 0.000 0.000 0.296 82 R C -0.171 176.132 176.300 0.004 0.000 1.052 82 R CA -0.184 55.916 56.100 0.000 0.000 0.988 82 R CB 0.671 30.970 30.300 -0.001 0.000 1.025 82 R HN -0.032 nan 8.270 nan 0.000 0.469 83 S N 4.018 119.728 115.700 0.017 0.000 2.549 83 S HA 0.118 4.588 4.470 0.000 0.000 0.279 83 S C 0.492 175.103 174.600 0.018 0.000 1.321 83 S CA -0.574 57.645 58.200 0.033 0.000 1.054 83 S CB 1.103 64.342 63.200 0.066 0.000 0.899 83 S HN 0.480 nan 8.310 nan 0.000 0.497 84 L N 1.814 123.042 121.223 0.008 0.000 2.731 84 L HA 0.430 4.771 4.340 0.000 0.000 0.240 84 L C 0.611 177.479 176.870 -0.004 0.000 1.120 84 L CA 0.856 55.692 54.840 -0.008 0.000 0.913 84 L CB -0.314 41.725 42.059 -0.033 0.000 1.213 84 L HN 0.548 nan 8.230 nan 0.000 0.515 85 E N -0.894 119.312 120.200 0.010 0.000 2.413 85 E HA 0.441 4.791 4.350 0.000 0.000 0.277 85 E C -2.508 174.107 176.600 0.025 0.000 0.958 85 E CA -1.718 54.689 56.400 0.012 0.000 0.779 85 E CB 1.699 31.404 29.700 0.009 0.000 1.278 85 E HN -0.231 nan 8.360 nan 0.000 0.456 86 P HA 0.176 nan 4.420 nan 0.000 0.271 86 P C -2.339 174.958 177.300 -0.005 0.000 1.218 86 P CA -0.856 62.256 63.100 0.019 0.000 0.780 86 P CB -0.313 31.396 31.700 0.016 0.000 0.901 87 P HA 0.012 nan 4.420 nan 0.000 0.269 87 P C -0.549 176.704 177.300 -0.079 0.000 1.217 87 P CA 0.120 63.118 63.100 -0.169 0.000 0.783 87 P CB 0.529 32.055 31.700 -0.290 0.000 0.898 88 S N 0.645 116.308 115.700 -0.061 0.000 2.659 88 S HA 0.269 4.739 4.470 0.000 0.000 0.312 88 S C -0.378 174.297 174.600 0.124 0.000 1.114 88 S CA -0.815 57.406 58.200 0.034 0.000 1.063 88 S CB 0.282 63.507 63.200 0.041 0.000 0.996 88 S HN 0.211 nan 8.310 nan 0.000 0.478 89 K N 3.261 123.723 120.400 0.104 0.000 2.326 89 K HA 0.442 4.762 4.320 0.000 0.000 0.275 89 K C -0.493 176.245 176.600 0.229 0.000 1.018 89 K CA 0.045 56.400 56.287 0.113 0.000 0.962 89 K CB 0.405 32.927 32.500 0.037 0.000 0.953 89 K HN 0.578 nan 8.250 nan 0.000 0.475 90 F N -0.099 119.834 119.950 -0.028 0.000 2.686 90 F HA 0.593 5.120 4.527 0.000 0.000 0.311 90 F C -1.420 174.346 175.800 -0.057 0.000 1.128 90 F CA -1.325 56.652 58.000 -0.038 0.000 0.946 90 F CB 0.858 39.831 39.000 -0.045 0.000 1.336 90 F HN 0.225 nan 8.300 nan 0.000 0.457 91 I N 2.759 123.303 120.570 -0.043 0.000 2.465 91 I HA 0.424 4.594 4.170 0.000 0.000 0.291 91 I C -0.875 175.170 176.117 -0.119 0.000 1.014 91 I CA -0.774 60.432 61.300 -0.157 0.000 1.093 91 I CB 2.121 40.066 38.000 -0.092 0.000 1.267 91 I HN 0.535 nan 8.210 nan 0.000 0.431 92 I N 6.829 127.281 120.570 -0.197 0.000 2.297 92 I HA 0.207 4.378 4.170 0.000 0.000 0.291 92 I C -0.020 176.058 176.117 -0.064 0.000 1.033 92 I CA -0.617 60.567 61.300 -0.194 0.000 1.253 92 I CB 0.410 38.121 38.000 -0.482 0.000 1.396 92 I HN 0.346 nan 8.210 nan 0.000 0.476 93 K N 5.907 126.237 120.400 -0.116 0.000 2.205 93 K HA 0.399 4.719 4.320 0.000 0.000 0.279 93 K C -0.608 176.052 176.600 0.101 0.000 1.027 93 K CA -0.612 55.671 56.287 -0.006 0.000 0.932 93 K CB 2.247 34.736 32.500 -0.017 0.000 1.032 93 K HN 0.258 nan 8.250 nan 0.000 0.466 94 V N 2.771 122.774 119.914 0.148 0.000 2.368 94 V HA 0.071 4.191 4.120 0.000 0.000 0.266 94 V C 0.302 176.478 176.094 0.137 0.000 1.045 94 V CA -0.534 61.871 62.300 0.175 0.000 0.899 94 V CB 0.952 32.902 31.823 0.212 0.000 1.006 94 V HN 0.649 nan 8.190 nan 0.000 0.470 95 S N 3.581 119.364 115.700 0.138 0.000 2.531 95 S HA 0.122 4.592 4.470 0.000 0.000 0.279 95 S C 0.028 174.690 174.600 0.103 0.000 1.305 95 S CA -0.317 57.951 58.200 0.113 0.000 1.058 95 S CB 0.563 63.822 63.200 0.098 0.000 0.899 95 S HN 0.880 nan 8.310 nan 0.000 0.493 96 D N 2.029 122.494 120.400 0.108 0.000 2.424 96 D HA 0.245 4.885 4.640 0.000 0.000 0.244 96 D C 0.196 176.605 176.300 0.183 0.000 1.134 96 D CA -0.147 53.939 54.000 0.144 0.000 0.881 96 D CB 0.336 41.251 40.800 0.191 0.000 1.191 96 D HN 0.488 nan 8.370 nan 0.000 0.445 97 I N 0.005 120.629 120.570 0.090 0.000 2.822 97 I HA 0.490 4.660 4.170 0.000 0.000 0.312 97 I C -0.158 175.811 176.117 -0.245 0.000 1.011 97 I CA -1.153 60.134 61.300 -0.023 0.000 1.105 97 I CB 1.524 39.500 38.000 -0.039 0.000 1.291 97 I HN 0.102 nan 8.210 nan 0.000 0.474 98 N N 2.741 121.094 118.700 -0.579 0.000 2.605 98 N HA 0.102 4.842 4.740 0.000 0.000 0.258 98 N C -0.404 174.964 175.510 -0.236 0.000 1.156 98 N CA -0.218 52.496 53.050 -0.560 0.000 1.008 98 N CB -0.067 38.027 38.487 -0.655 0.000 1.354 98 N HN 0.716 nan 8.380 nan 0.000 0.509 99 D N 0.166 120.481 120.400 -0.141 0.000 2.513 99 D HA 0.116 4.756 4.640 0.000 0.000 0.222 99 D C -0.822 175.445 176.300 -0.055 0.000 1.210 99 D CA -0.308 53.643 54.000 -0.081 0.000 0.825 99 D CB -0.491 40.278 40.800 -0.052 0.000 1.037 99 D HN 0.213 nan 8.370 nan 0.000 0.506 100 N N 0.103 118.767 118.700 -0.061 0.000 2.238 100 N HA 0.657 5.397 4.740 0.000 0.000 0.302 100 N C -1.200 174.277 175.510 -0.055 0.000 1.072 100 N CA -0.700 52.323 53.050 -0.044 0.000 0.792 100 N CB 2.286 40.755 38.487 -0.030 0.000 1.425 100 N HN 0.173 nan 8.380 nan 0.000 0.478 101 A N 1.594 124.384 122.820 -0.051 0.000 2.306 101 A HA 0.744 5.064 4.320 0.000 0.000 0.330 101 A C -2.514 175.021 177.584 -0.082 0.000 1.146 101 A CA -1.697 50.301 52.037 -0.064 0.000 0.827 101 A CB 0.360 19.331 19.000 -0.049 0.000 1.178 101 A HN 0.451 nan 8.150 nan 0.000 0.490 102 P HA 0.258 nan 4.420 nan 0.000 0.267 102 P C -0.973 176.223 177.300 -0.173 0.000 1.205 102 P CA 0.591 63.581 63.100 -0.184 0.000 0.765 102 P CB 0.272 31.793 31.700 -0.298 0.000 0.828 103 I N 3.650 124.129 120.570 -0.151 0.000 2.406 103 I HA 0.311 4.481 4.170 0.000 0.000 0.290 103 I C -0.113 175.958 176.117 -0.077 0.000 0.999 103 I CA -0.721 60.541 61.300 -0.064 0.000 1.124 103 I CB 1.038 39.035 38.000 -0.005 0.000 1.289 103 I HN 0.197 nan 8.210 nan 0.000 0.441 104 F N 5.661 125.673 119.950 0.103 0.000 2.413 104 F HA 0.170 4.697 4.527 0.000 0.000 0.359 104 F C 1.153 177.007 175.800 0.090 0.000 1.122 104 F CA -0.254 57.838 58.000 0.152 0.000 1.160 104 F CB 1.089 40.208 39.000 0.198 0.000 1.146 104 F HN 0.262 nan 8.300 nan 0.000 0.514 105 V N 2.213 122.276 119.914 0.249 0.000 2.331 105 V HA -0.159 3.961 4.120 0.000 0.000 0.242 105 V C 1.001 177.136 176.094 0.069 0.000 1.034 105 V CA 0.871 63.246 62.300 0.125 0.000 1.027 105 V CB -0.391 31.479 31.823 0.078 0.000 0.667 105 V HN 0.668 nan 8.190 nan 0.000 0.457 106 Q N 0.931 120.749 119.800 0.030 0.000 2.271 106 Q HA 0.007 4.347 4.340 0.000 0.000 0.273 106 Q C 0.594 176.459 176.000 -0.225 0.000 1.051 106 Q CA 0.432 56.109 55.803 -0.210 0.000 0.901 106 Q CB 0.530 28.971 28.738 -0.494 0.000 1.174 106 Q HN 0.401 nan 8.270 nan 0.000 0.385 107 K N 3.920 124.190 120.400 -0.217 0.000 2.355 107 K HA 0.267 4.587 4.320 0.000 0.000 0.198 107 K C -0.261 176.231 176.600 -0.180 0.000 1.039 107 K CA 0.175 56.377 56.287 -0.142 0.000 1.075 107 K CB 0.744 33.215 32.500 -0.049 0.000 0.870 107 K HN 0.586 nan 8.250 nan 0.000 0.540 108 I N 1.386 121.781 120.570 -0.292 0.000 2.439 108 I HA 0.292 4.462 4.170 0.000 0.000 0.285 108 I C -0.980 174.942 176.117 -0.326 0.000 1.021 108 I CA -0.807 60.375 61.300 -0.197 0.000 1.091 108 I CB 1.175 39.101 38.000 -0.124 0.000 1.242 108 I HN -0.208 nan 8.210 nan 0.000 0.439 109 F N 4.285 124.161 119.950 -0.123 0.000 2.507 109 F HA 0.495 5.022 4.527 0.000 0.000 0.327 109 F C 0.417 176.153 175.800 -0.107 0.000 1.068 109 F CA -0.674 57.261 58.000 -0.108 0.000 0.965 109 F CB 1.383 40.305 39.000 -0.130 0.000 1.192 109 F HN 0.351 nan 8.300 nan 0.000 0.476 110 N N 0.722 119.475 118.700 0.088 0.000 2.314 110 N HA 0.645 5.385 4.740 0.000 0.000 0.294 110 N C -0.508 175.001 175.510 -0.000 0.000 1.029 110 N CA -0.395 52.663 53.050 0.014 0.000 0.845 110 N CB 2.292 40.773 38.487 -0.010 0.000 1.321 110 N HN 0.845 nan 8.380 nan 0.000 0.481 111 G N -0.389 108.386 108.800 -0.042 0.000 2.725 111 G HA2 0.664 4.624 3.960 0.000 0.000 0.288 111 G HA3 0.664 4.624 3.960 0.000 0.000 0.288 111 G C -1.225 173.647 174.900 -0.048 0.000 1.399 111 G CA -0.451 44.614 45.100 -0.059 0.000 0.859 111 G HN 0.506 nan 8.290 nan 0.000 0.479 112 S N -2.241 113.439 115.700 -0.033 0.000 2.607 112 S HA 0.836 5.306 4.470 0.000 0.000 0.273 112 S C -1.580 173.028 174.600 0.013 0.000 1.148 112 S CA -0.773 57.426 58.200 -0.001 0.000 0.833 112 S CB 1.953 65.158 63.200 0.008 0.000 1.130 112 S HN 1.865 nan 8.310 nan 0.000 0.470 113 V N 1.203 121.146 119.914 0.049 0.000 3.023 113 V HA 0.592 4.712 4.120 0.000 0.000 0.294 113 V C -3.034 173.103 176.094 0.071 0.000 1.324 113 V CA -1.863 60.475 62.300 0.062 0.000 0.979 113 V CB 2.381 34.264 31.823 0.101 0.000 1.093 113 V HN 0.884 nan 8.190 nan 0.000 0.434 114 P HA 0.171 nan 4.420 nan 0.000 0.265 114 P C -0.696 176.641 177.300 0.061 0.000 1.193 114 P CA 0.145 63.275 63.100 0.051 0.000 0.765 114 P CB 0.223 31.946 31.700 0.039 0.000 0.823 115 E N 4.274 124.512 120.200 0.062 0.000 2.436 115 E HA -0.001 4.349 4.350 0.000 0.000 0.262 115 E C 0.186 176.813 176.600 0.045 0.000 1.063 115 E CA -0.416 56.023 56.400 0.065 0.000 0.944 115 E CB -0.164 29.573 29.700 0.061 0.000 0.950 115 E HN 0.298 nan 8.360 nan 0.000 0.444 116 M N -0.694 118.930 119.600 0.039 0.000 2.612 116 M HA -0.209 4.271 4.480 0.000 0.000 0.194 116 M C -0.607 175.705 176.300 0.021 0.000 0.530 116 M CA 0.699 56.014 55.300 0.025 0.000 0.548 116 M CB -3.098 29.517 32.600 0.024 0.000 2.013 116 M HN 0.553 nan 8.290 nan 0.000 0.711 117 S N 0.836 116.551 115.700 0.026 0.000 2.579 117 S HA 0.385 4.855 4.470 0.000 0.000 0.275 117 S C 0.916 175.525 174.600 0.015 0.000 1.345 117 S CA -0.583 57.633 58.200 0.027 0.000 1.031 117 S CB 0.952 64.178 63.200 0.043 0.000 0.892 117 S HN 0.528 nan 8.310 nan 0.000 0.529 118 R N 1.135 121.646 120.500 0.018 0.000 2.784 118 R HA 0.307 4.647 4.340 0.000 0.000 0.266 118 R C -0.134 176.171 176.300 0.008 0.000 1.044 118 R CA -0.619 55.486 56.100 0.008 0.000 1.151 118 R CB -0.155 30.151 30.300 0.009 0.000 1.037 118 R HN 0.387 nan 8.270 nan 0.000 0.478 119 L N 1.485 122.703 121.223 -0.009 0.000 2.559 119 L HA 0.223 4.563 4.340 0.000 0.000 0.282 119 L C 1.191 178.064 176.870 0.005 0.000 1.232 119 L CA 2.162 56.992 54.840 -0.017 0.000 0.885 119 L CB 0.190 42.227 42.059 -0.036 0.000 1.131 119 L HN 0.987 nan 8.230 nan 0.000 0.498 120 G N 2.001 110.821 108.800 0.033 0.000 2.136 120 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 120 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 120 G C 0.370 175.403 174.900 0.221 0.000 0.989 120 G CA 0.253 45.380 45.100 0.044 0.000 0.682 120 G HN 0.909 nan 8.290 nan 0.000 0.522 121 T N 1.124 115.806 114.554 0.213 0.000 2.794 121 T HA 0.499 4.850 4.350 0.000 0.000 0.296 121 T C 0.732 175.579 174.700 0.246 0.000 0.949 121 T CA 0.594 62.815 62.100 0.201 0.000 1.101 121 T CB 1.537 70.473 68.868 0.112 0.000 0.905 121 T HN 0.462 nan 8.240 nan 0.000 0.516 122 S N 2.343 118.148 115.700 0.175 0.000 2.537 122 S HA 0.135 4.605 4.470 0.000 0.000 0.286 122 S C 1.130 175.668 174.600 -0.103 0.000 1.299 122 S CA -0.643 57.493 58.200 -0.107 0.000 1.067 122 S CB 0.171 63.313 63.200 -0.096 0.000 0.864 122 S HN 0.504 nan 8.310 nan 0.000 0.494 123 V N 3.711 123.509 119.914 -0.193 0.000 2.721 123 V HA 0.324 4.444 4.120 0.000 0.000 0.236 123 V C 1.148 177.146 176.094 -0.161 0.000 1.116 123 V CA 0.897 63.123 62.300 -0.124 0.000 1.148 123 V CB 0.232 31.985 31.823 -0.117 0.000 0.886 123 V HN 0.864 nan 8.190 nan 0.000 0.490 124 T N -0.981 113.433 114.554 -0.233 0.000 2.677 124 T HA 0.345 4.695 4.350 0.000 0.000 0.305 124 T C -2.099 172.440 174.700 -0.268 0.000 1.569 124 T CA -0.638 61.343 62.100 -0.199 0.000 0.984 124 T CB 1.850 70.629 68.868 -0.148 0.000 1.629 124 T HN 0.197 nan 8.240 nan 0.000 0.494 125 K N 2.172 122.433 120.400 -0.233 0.000 2.426 125 K HA 0.675 4.995 4.320 0.000 0.000 0.254 125 K C -0.615 175.761 176.600 -0.373 0.000 0.936 125 K CA -0.731 55.385 56.287 -0.285 0.000 0.801 125 K CB 1.455 33.839 32.500 -0.192 0.000 1.139 125 K HN 0.580 nan 8.250 nan 0.000 0.424 126 V N 0.409 119.974 119.914 -0.581 0.000 2.713 126 V HA 0.770 4.890 4.120 0.000 0.000 0.307 126 V C -0.521 175.304 176.094 -0.449 0.000 1.052 126 V CA -0.360 61.393 62.300 -0.911 0.000 0.967 126 V CB 1.449 32.588 31.823 -1.140 0.000 1.019 126 V HN 0.900 nan 8.190 nan 0.000 0.459 127 T N 0.794 115.310 114.554 -0.063 0.000 3.071 127 T HA 0.834 5.184 4.350 0.000 0.000 0.311 127 T C -0.486 174.375 174.700 0.268 0.000 1.042 127 T CA 0.052 62.249 62.100 0.161 0.000 1.028 127 T CB 1.114 70.063 68.868 0.134 0.000 1.068 127 T HN 1.820 nan 8.240 nan 0.000 0.451 128 A N 2.929 125.751 122.820 0.003 0.000 2.320 128 A HA 0.813 5.133 4.320 0.000 0.000 0.334 128 A C -0.268 177.227 177.584 -0.149 0.000 1.147 128 A CA -0.958 50.833 52.037 -0.410 0.000 0.820 128 A CB 0.852 19.222 19.000 -1.050 0.000 1.218 128 A HN 0.900 nan 8.150 nan 0.000 0.482 129 E N 1.091 121.218 120.200 -0.121 0.000 2.171 129 E HA 0.362 4.713 4.350 0.000 0.000 0.271 129 E C -1.553 175.001 176.600 -0.077 0.000 0.916 129 E CA -0.683 55.682 56.400 -0.059 0.000 0.774 129 E CB 2.105 31.799 29.700 -0.010 0.000 1.128 129 E HN 0.561 nan 8.360 nan 0.000 0.403 130 D N 2.134 122.495 120.400 -0.064 0.000 2.344 130 D HA 0.244 4.884 4.640 0.000 0.000 0.239 130 D C 0.045 176.330 176.300 -0.026 0.000 1.064 130 D CA -0.490 53.476 54.000 -0.057 0.000 0.829 130 D CB 1.762 42.522 40.800 -0.067 0.000 1.129 130 D HN 0.538 nan 8.370 nan 0.000 0.506 131 A N 4.083 126.891 122.820 -0.020 0.000 2.235 131 A HA 0.003 4.323 4.320 0.000 0.000 0.208 131 A C 0.846 178.433 177.584 0.005 0.000 1.172 131 A CA 0.325 52.359 52.037 -0.006 0.000 0.786 131 A CB 0.041 19.038 19.000 -0.006 0.000 0.804 131 A HN 0.523 nan 8.150 nan 0.000 0.479 132 D N 0.246 120.652 120.400 0.011 0.000 2.414 132 D HA 0.105 4.745 4.640 0.000 0.000 0.259 132 D C -0.455 175.877 176.300 0.054 0.000 1.269 132 D CA -0.098 53.927 54.000 0.042 0.000 1.028 132 D CB 0.261 41.096 40.800 0.059 0.000 1.093 132 D HN 0.145 nan 8.370 nan 0.000 0.545 133 D N 0.261 120.712 120.400 0.085 0.000 2.336 133 D HA 0.087 4.727 4.640 0.000 0.000 0.249 133 D C -1.667 174.644 176.300 0.018 0.000 1.213 133 D CA -1.767 52.260 54.000 0.044 0.000 0.870 133 D CB 1.273 42.099 40.800 0.043 0.000 1.076 133 D HN -0.054 nan 8.370 nan 0.000 0.483 134 P HA -0.093 nan 4.420 nan 0.000 0.228 134 P C 0.954 178.235 177.300 -0.032 0.000 1.151 134 P CA 0.901 63.995 63.100 -0.009 0.000 0.770 134 P CB -0.014 31.682 31.700 -0.008 0.000 0.786 135 T N -4.230 110.299 114.554 -0.043 0.000 3.086 135 T HA 0.175 4.525 4.350 0.000 0.000 0.250 135 T C 0.527 175.168 174.700 -0.098 0.000 1.074 135 T CA -0.129 61.936 62.100 -0.059 0.000 0.988 135 T CB -0.418 68.421 68.868 -0.048 0.000 0.988 135 T HN -0.191 nan 8.240 nan 0.000 0.530 136 V N 2.038 121.864 119.914 -0.148 0.000 2.357 136 V HA 0.696 4.816 4.120 0.000 0.000 0.284 136 V C 0.870 176.711 176.094 -0.421 0.000 1.018 136 V CA -0.784 61.342 62.300 -0.289 0.000 0.841 136 V CB 0.209 31.809 31.823 -0.371 0.000 0.991 136 V HN 0.625 nan 8.190 nan 0.000 0.437 137 A N 4.438 127.083 122.820 -0.293 0.000 2.352 137 A HA -0.027 4.293 4.320 0.000 0.000 0.286 137 A C 1.834 179.341 177.584 -0.129 0.000 1.415 137 A CA 1.497 53.399 52.037 -0.224 0.000 0.784 137 A CB -1.443 17.424 19.000 -0.223 0.000 1.065 137 A HN 2.562 nan 8.150 nan 0.000 0.378 138 G N -2.039 106.722 108.800 -0.065 0.000 2.184 138 G HA2 -0.390 3.570 3.960 0.000 0.000 0.264 138 G HA3 -0.390 3.570 3.960 0.000 0.000 0.264 138 G C 0.611 175.576 174.900 0.107 0.000 0.975 138 G CA 1.363 46.477 45.100 0.023 0.000 0.642 138 G HN 1.124 nan 8.290 nan 0.000 0.536 139 H N -0.092 118.961 119.070 -0.027 0.000 2.421 139 H HA 0.174 4.730 4.556 0.000 0.000 0.298 139 H C 2.539 177.845 175.328 -0.038 0.000 1.087 139 H CA 1.026 57.056 56.048 -0.029 0.000 1.330 139 H CB 0.192 29.942 29.762 -0.021 0.000 1.388 139 H HN 0.603 nan 8.280 nan 0.000 0.526 140 A N 0.840 123.713 122.820 0.088 0.000 2.574 140 A HA 0.142 4.462 4.320 0.000 0.000 0.283 140 A C 0.281 177.859 177.584 -0.011 0.000 1.270 140 A CA -0.313 51.736 52.037 0.019 0.000 0.945 140 A CB 0.100 19.109 19.000 0.015 0.000 1.127 140 A HN 0.045 nan 8.150 nan 0.000 0.522 141 T N 1.511 116.060 114.554 -0.009 0.000 2.738 141 T HA 0.369 4.719 4.350 0.000 0.000 0.293 141 T C 0.118 174.773 174.700 -0.075 0.000 0.913 141 T CA 0.102 62.186 62.100 -0.027 0.000 1.103 141 T CB 0.810 69.669 68.868 -0.014 0.000 0.880 141 T HN 0.098 nan 8.240 nan 0.000 0.526 142 V N 5.060 124.909 119.914 -0.108 0.000 2.498 142 V HA 0.511 4.631 4.120 0.000 0.000 0.279 142 V C 0.895 176.816 176.094 -0.289 0.000 1.048 142 V CA -0.789 61.355 62.300 -0.261 0.000 0.967 142 V CB 1.042 32.660 31.823 -0.342 0.000 0.988 142 V HN 1.050 nan 8.190 nan 0.000 0.473 143 T N 1.668 115.996 114.554 -0.377 0.000 2.932 143 T HA 0.787 5.137 4.350 0.000 0.000 0.289 143 T C -1.159 173.269 174.700 -0.453 0.000 1.039 143 T CA -0.684 61.264 62.100 -0.254 0.000 1.024 143 T CB 1.663 70.476 68.868 -0.092 0.000 1.090 143 T HN 0.375 nan 8.240 nan 0.000 0.496 144 Y N 0.247 120.565 120.300 0.031 0.000 2.492 144 Y HA 0.565 5.115 4.550 0.000 0.000 0.346 144 Y C -0.087 175.851 175.900 0.063 0.000 0.997 144 Y CA -1.006 57.130 58.100 0.059 0.000 1.025 144 Y CB 2.409 40.911 38.460 0.069 0.000 1.263 144 Y HN 0.924 nan 8.280 nan 0.000 0.454 145 Q N 1.876 121.813 119.800 0.228 0.000 2.389 145 Q HA 0.704 5.044 4.340 0.000 0.000 0.277 145 Q C -1.786 174.304 176.000 0.150 0.000 1.082 145 Q CA -0.926 54.970 55.803 0.155 0.000 0.810 145 Q CB 2.632 31.430 28.738 0.101 0.000 1.374 145 Q HN 0.722 nan 8.270 nan 0.000 0.422 146 I N 3.633 124.275 120.570 0.120 0.000 2.371 146 I HA 0.171 4.341 4.170 0.000 0.000 0.290 146 I C 0.838 177.010 176.117 0.091 0.000 1.028 146 I CA -0.463 60.901 61.300 0.106 0.000 1.345 146 I CB 1.023 39.091 38.000 0.114 0.000 1.407 146 I HN 0.771 nan 8.210 nan 0.000 0.501 147 I N 2.676 123.298 120.570 0.086 0.000 4.057 147 I HA 0.349 4.519 4.170 0.000 0.000 0.334 147 I C 0.380 176.540 176.117 0.073 0.000 1.308 147 I CA -0.007 61.337 61.300 0.074 0.000 1.125 147 I CB 0.189 38.230 38.000 0.070 0.000 1.034 147 I HN 0.432 nan 8.210 nan 0.000 0.401 148 K N 1.341 121.793 120.400 0.086 0.000 2.588 148 K HA 0.515 4.835 4.320 0.000 0.000 0.250 148 K C 0.112 176.799 176.600 0.145 0.000 0.972 148 K CA 0.008 56.355 56.287 0.101 0.000 0.821 148 K CB 1.663 34.215 32.500 0.087 0.000 1.249 148 K HN 0.270 nan 8.250 nan 0.000 0.442 149 G N 3.163 112.073 108.800 0.182 0.000 2.138 149 G HA2 -0.222 3.738 3.960 0.000 0.000 0.193 149 G HA3 -0.222 3.738 3.960 0.000 0.000 0.193 149 G C 0.254 175.302 174.900 0.247 0.000 0.998 149 G CA 0.210 45.492 45.100 0.302 0.000 0.668 149 G HN 0.732 nan 8.290 nan 0.000 0.516 150 N N 0.653 119.425 118.700 0.119 0.000 2.192 150 N HA -0.042 4.698 4.740 0.000 0.000 0.188 150 N C 1.877 177.350 175.510 -0.061 0.000 1.013 150 N CA 1.700 54.779 53.050 0.049 0.000 0.863 150 N CB -0.181 38.320 38.487 0.023 0.000 0.990 150 N HN 0.688 nan 8.380 nan 0.000 0.430 151 E N -0.843 119.241 120.200 -0.194 0.000 2.153 151 E HA -0.182 4.168 4.350 0.000 0.000 0.194 151 E C 0.875 177.086 176.600 -0.648 0.000 0.988 151 E CA 1.072 57.184 56.400 -0.481 0.000 0.811 151 E CB -0.042 29.216 29.700 -0.738 0.000 0.746 151 E HN 0.637 nan 8.360 nan 0.000 0.466 152 Y N -1.838 118.362 120.300 -0.168 0.000 2.522 152 Y HA 0.188 4.738 4.550 0.000 0.000 0.277 152 Y C 0.521 175.853 175.900 -0.947 0.000 1.104 152 Y CA -0.199 57.565 58.100 -0.559 0.000 1.260 152 Y CB 0.598 38.638 38.460 -0.701 0.000 1.151 152 Y HN -0.151 nan 8.280 nan 0.000 0.539 153 F N -0.581 119.392 119.950 0.037 0.000 2.599 153 F HA 0.539 5.066 4.527 0.000 0.000 0.311 153 F C 0.054 175.882 175.800 0.046 0.000 1.076 153 F CA -1.399 56.617 58.000 0.027 0.000 0.937 153 F CB 1.729 40.730 39.000 0.001 0.000 1.282 153 F HN -0.328 nan 8.300 nan 0.000 0.460 154 T N -1.130 113.586 114.554 0.270 0.000 2.940 154 T HA 0.817 5.167 4.350 0.000 0.000 0.288 154 T C -1.373 173.482 174.700 0.257 0.000 1.045 154 T CA -0.929 61.301 62.100 0.217 0.000 1.018 154 T CB 1.931 70.898 68.868 0.164 0.000 1.151 154 T HN 0.614 nan 8.240 nan 0.000 0.529 155 V N 1.632 121.668 119.914 0.204 0.000 2.789 155 V HA 0.591 4.711 4.120 0.000 0.000 0.311 155 V C -1.293 174.930 176.094 0.215 0.000 1.073 155 V CA -0.780 61.626 62.300 0.178 0.000 0.921 155 V CB 1.883 33.752 31.823 0.076 0.000 1.009 155 V HN 1.242 nan 8.190 nan 0.000 0.426 156 D N 2.971 123.524 120.400 0.255 0.000 2.466 156 D HA 0.262 4.903 4.640 0.000 0.000 0.262 156 D C 0.303 176.731 176.300 0.212 0.000 1.177 156 D CA -0.419 53.715 54.000 0.224 0.000 1.035 156 D CB 0.830 41.799 40.800 0.281 0.000 1.105 156 D HN 0.423 nan 8.370 nan 0.000 0.551 157 D N -0.889 119.634 120.400 0.205 0.000 2.363 157 D HA -0.006 4.634 4.640 0.000 0.000 0.226 157 D C 0.694 177.183 176.300 0.315 0.000 1.020 157 D CA 0.440 54.600 54.000 0.267 0.000 0.892 157 D CB 0.039 40.923 40.800 0.140 0.000 0.900 157 D HN 0.234 nan 8.370 nan 0.000 0.531 158 S N -0.865 114.955 115.700 0.199 0.000 2.577 158 S HA 0.271 4.741 4.470 0.000 0.000 0.219 158 S C 1.575 176.126 174.600 -0.083 0.000 0.962 158 S CA 0.353 58.629 58.200 0.127 0.000 0.921 158 S CB 0.840 64.085 63.200 0.074 0.000 0.789 158 S HN 0.405 nan 8.310 nan 0.000 0.497 159 G N 1.216 109.830 108.800 -0.310 0.000 2.159 159 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 159 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 159 G C 0.118 174.743 174.900 -0.458 0.000 0.977 159 G CA 0.085 44.689 45.100 -0.827 0.000 0.652 159 G HN 0.424 nan 8.290 nan 0.000 0.531 160 V N 2.629 122.378 119.914 -0.274 0.000 2.488 160 V HA 0.394 4.514 4.120 0.000 0.000 0.277 160 V C 0.988 176.801 176.094 -0.467 0.000 1.046 160 V CA -0.598 61.462 62.300 -0.400 0.000 0.986 160 V CB 1.312 32.882 31.823 -0.421 0.000 0.989 160 V HN 0.248 nan 8.190 nan 0.000 0.475 161 I N 5.471 125.737 120.570 -0.506 0.000 2.365 161 I HA 0.453 4.623 4.170 0.000 0.000 0.291 161 I C -0.234 175.608 176.117 -0.459 0.000 1.004 161 I CA 0.098 61.206 61.300 -0.320 0.000 1.311 161 I CB 0.774 38.612 38.000 -0.270 0.000 1.401 161 I HN 0.422 nan 8.210 nan 0.000 0.491 162 F N 2.334 122.341 119.950 0.095 0.000 2.561 162 F HA 0.369 4.896 4.527 0.000 0.000 0.321 162 F C 0.883 176.805 175.800 0.204 0.000 1.065 162 F CA -0.923 57.145 58.000 0.113 0.000 0.934 162 F CB 1.516 40.544 39.000 0.048 0.000 1.215 162 F HN 0.443 nan 8.300 nan 0.000 0.471 163 T N -0.926 113.816 114.554 0.313 0.000 2.928 163 T HA 0.379 4.729 4.350 0.000 0.000 0.305 163 T C 0.581 175.262 174.700 -0.031 0.000 1.035 163 T CA -0.129 61.985 62.100 0.022 0.000 1.145 163 T CB 1.238 70.087 68.868 -0.032 0.000 0.963 163 T HN 0.787 nan 8.240 nan 0.000 0.545 164 A N 3.208 125.910 122.820 -0.196 0.000 2.390 164 A HA 0.379 4.699 4.320 0.000 0.000 0.232 164 A C 0.882 178.374 177.584 -0.154 0.000 1.233 164 A CA -0.406 51.549 52.037 -0.136 0.000 0.907 164 A CB 0.137 19.055 19.000 -0.137 0.000 0.967 164 A HN 0.828 nan 8.150 nan 0.000 0.512 165 R N -2.345 118.049 120.500 -0.177 0.000 2.707 165 R HA 0.572 4.912 4.340 0.000 0.000 0.272 165 R C 0.085 176.331 176.300 -0.090 0.000 1.011 165 R CA 0.019 56.045 56.100 -0.123 0.000 0.893 165 R CB 1.683 31.911 30.300 -0.120 0.000 1.233 165 R HN 0.063 nan 8.270 nan 0.000 0.464 166 A N 0.666 123.455 122.820 -0.052 0.000 2.275 166 A HA -0.014 4.307 4.320 0.000 0.000 0.212 166 A C 0.433 178.009 177.584 -0.013 0.000 1.201 166 A CA 0.571 52.591 52.037 -0.029 0.000 0.843 166 A CB -0.085 18.904 19.000 -0.019 0.000 0.873 166 A HN 0.721 nan 8.150 nan 0.000 0.492 167 D N -0.386 120.009 120.400 -0.010 0.000 2.593 167 D HA 0.156 4.796 4.640 0.000 0.000 0.241 167 D C -0.133 176.191 176.300 0.041 0.000 1.257 167 D CA -0.332 53.678 54.000 0.016 0.000 0.828 167 D CB -0.730 40.082 40.800 0.021 0.000 1.049 167 D HN 0.300 nan 8.370 nan 0.000 0.490 168 L N 2.043 123.281 121.223 0.024 0.000 2.530 168 L HA 0.148 4.488 4.340 0.000 0.000 0.273 168 L C -0.248 176.678 176.870 0.094 0.000 1.141 168 L CA 0.056 54.931 54.840 0.059 0.000 0.905 168 L CB 0.096 42.130 42.059 -0.041 0.000 1.202 168 L HN 0.070 nan 8.230 nan 0.000 0.473 169 D N 3.273 123.744 120.400 0.117 0.000 2.425 169 D HA 0.145 4.785 4.640 0.000 0.000 0.240 169 D C 0.690 177.034 176.300 0.072 0.000 1.080 169 D CA -0.860 53.188 54.000 0.079 0.000 0.836 169 D CB 1.417 42.251 40.800 0.057 0.000 1.125 169 D HN 0.273 nan 8.370 nan 0.000 0.525 170 R N 1.339 121.876 120.500 0.062 0.000 2.127 170 R HA -0.181 4.159 4.340 0.000 0.000 0.238 170 R C 0.625 176.933 176.300 0.013 0.000 1.134 170 R CA 1.481 57.607 56.100 0.044 0.000 0.975 170 R CB 0.291 30.616 30.300 0.041 0.000 0.865 170 R HN 0.405 nan 8.270 nan 0.000 0.447 171 E N -0.443 119.765 120.200 0.014 0.000 2.072 171 E HA -0.118 4.233 4.350 0.000 0.000 0.191 171 E C 1.895 178.491 176.600 -0.007 0.000 0.985 171 E CA 1.468 57.869 56.400 0.003 0.000 0.801 171 E CB -0.236 29.469 29.700 0.008 0.000 0.750 171 E HN 0.139 nan 8.360 nan 0.000 0.452 172 S N -0.716 114.984 115.700 -0.001 0.000 2.335 172 S HA -0.089 4.381 4.470 0.000 0.000 0.217 172 S C 0.705 175.272 174.600 -0.055 0.000 1.032 172 S CA 0.765 58.958 58.200 -0.012 0.000 0.985 172 S CB 0.114 63.322 63.200 0.013 0.000 0.896 172 S HN 0.192 nan 8.310 nan 0.000 0.445 173 Q N -0.100 119.656 119.800 -0.075 0.000 2.285 173 Q HA 0.423 4.763 4.340 0.000 0.000 0.269 173 Q C -0.322 175.586 176.000 -0.153 0.000 1.030 173 Q CA -0.266 55.412 55.803 -0.209 0.000 0.788 173 Q CB 1.762 30.230 28.738 -0.451 0.000 1.266 173 Q HN 0.415 nan 8.270 nan 0.000 0.438 174 S N 1.257 116.865 115.700 -0.153 0.000 2.524 174 S HA 0.596 5.066 4.470 0.000 0.000 0.215 174 S C 0.212 174.779 174.600 -0.054 0.000 0.986 174 S CA 0.162 58.330 58.200 -0.054 0.000 0.911 174 S CB 0.881 64.059 63.200 -0.036 0.000 0.805 174 S HN 0.572 nan 8.310 nan 0.000 0.501 175 A N 0.571 123.253 122.820 -0.230 0.000 2.513 175 A HA 0.718 5.038 4.320 0.000 0.000 0.296 175 A C -1.797 175.564 177.584 -0.372 0.000 1.052 175 A CA -0.702 51.245 52.037 -0.150 0.000 0.714 175 A CB 0.907 19.853 19.000 -0.089 0.000 1.279 175 A HN 0.254 nan 8.150 nan 0.000 0.397 176 Y N 0.091 120.371 120.300 -0.032 0.000 2.536 176 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 176 Y C 0.245 176.115 175.900 -0.051 0.000 1.000 176 Y CA -0.717 57.369 58.100 -0.024 0.000 1.051 176 Y CB 2.220 40.747 38.460 0.111 0.000 1.259 176 Y HN 0.719 nan 8.280 nan 0.000 0.468 177 E N 3.318 123.598 120.200 0.133 0.000 2.185 177 E HA 0.514 4.864 4.350 0.000 0.000 0.261 177 E C -1.320 175.334 176.600 0.090 0.000 0.879 177 E CA -0.512 55.924 56.400 0.060 0.000 0.756 177 E CB 1.089 30.805 29.700 0.026 0.000 1.152 177 E HN 0.633 nan 8.360 nan 0.000 0.416 178 I N 1.066 121.659 120.570 0.039 0.000 2.750 178 I HA 0.609 4.779 4.170 0.000 0.000 0.308 178 I C -0.671 175.456 176.117 0.017 0.000 1.016 178 I CA -1.074 60.263 61.300 0.062 0.000 1.098 178 I CB 1.669 39.703 38.000 0.057 0.000 1.279 178 I HN 0.355 nan 8.210 nan 0.000 0.454 179 I N 4.356 124.948 120.570 0.036 0.000 2.436 179 I HA 0.457 4.628 4.170 0.000 0.000 0.289 179 I C -0.727 175.408 176.117 0.029 0.000 1.010 179 I CA -0.989 60.319 61.300 0.013 0.000 1.098 179 I CB 2.031 40.048 38.000 0.029 0.000 1.266 179 I HN 0.333 nan 8.210 nan 0.000 0.434 180 V N 5.917 125.831 119.914 -0.000 0.000 2.459 180 V HA 0.387 4.507 4.120 0.000 0.000 0.295 180 V C -0.094 176.119 176.094 0.198 0.000 1.029 180 V CA -0.786 61.565 62.300 0.086 0.000 0.874 180 V CB 1.858 33.706 31.823 0.042 0.000 0.985 180 V HN 0.635 nan 8.190 nan 0.000 0.438 181 K N 3.057 123.610 120.400 0.254 0.000 2.206 181 K HA 0.794 5.114 4.320 0.000 0.000 0.264 181 K C -0.464 176.304 176.600 0.280 0.000 0.967 181 K CA -0.394 56.056 56.287 0.272 0.000 0.844 181 K CB 1.579 34.168 32.500 0.149 0.000 1.099 181 K HN 0.867 nan 8.250 nan 0.000 0.441 182 A N 4.091 127.045 122.820 0.223 0.000 2.324 182 A HA 0.610 4.930 4.320 0.000 0.000 0.330 182 A C -1.238 176.252 177.584 -0.157 0.000 1.165 182 A CA -0.709 51.234 52.037 -0.156 0.000 0.813 182 A CB 0.710 19.406 19.000 -0.506 0.000 1.197 182 A HN 0.866 nan 8.150 nan 0.000 0.484 183 K N 0.849 121.120 120.400 -0.215 0.000 2.556 183 K HA 0.576 4.896 4.320 0.000 0.000 0.274 183 K C -1.491 175.006 176.600 -0.172 0.000 0.966 183 K CA -0.814 55.385 56.287 -0.147 0.000 0.865 183 K CB 1.242 33.698 32.500 -0.074 0.000 1.444 183 K HN 0.590 nan 8.250 nan 0.000 0.433 184 D N 0.527 120.852 120.400 -0.125 0.000 2.398 184 D HA 0.200 4.840 4.640 0.000 0.000 0.247 184 D C 0.995 177.251 176.300 -0.072 0.000 1.227 184 D CA -0.255 53.682 54.000 -0.106 0.000 0.980 184 D CB 0.661 41.417 40.800 -0.073 0.000 1.106 184 D HN 0.606 nan 8.370 nan 0.000 0.493 185 A N -0.384 122.407 122.820 -0.048 0.000 2.067 185 A HA -0.046 4.274 4.320 0.000 0.000 0.219 185 A C 1.908 179.484 177.584 -0.013 0.000 1.158 185 A CA 0.783 52.804 52.037 -0.026 0.000 0.661 185 A CB -0.699 18.295 19.000 -0.011 0.000 0.801 185 A HN 0.450 nan 8.150 nan 0.000 0.452 186 L N -1.484 119.733 121.223 -0.010 0.000 2.592 186 L HA 0.317 4.658 4.340 0.000 0.000 0.227 186 L C 1.683 178.540 176.870 -0.022 0.000 1.127 186 L CA 1.110 55.946 54.840 -0.008 0.000 0.884 186 L CB -0.012 42.046 42.059 -0.002 0.000 1.065 186 L HN 0.510 nan 8.230 nan 0.000 0.457 187 G N -0.752 108.029 108.800 -0.030 0.000 2.179 187 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 187 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 187 G C 0.064 174.943 174.900 -0.035 0.000 0.990 187 G CA -0.199 44.883 45.100 -0.029 0.000 0.646 187 G HN 0.128 nan 8.290 nan 0.000 0.517 188 L N 2.540 123.735 121.223 -0.046 0.000 2.500 188 L HA 0.647 4.987 4.340 0.000 0.000 0.272 188 L C 0.748 177.588 176.870 -0.049 0.000 1.149 188 L CA 1.257 56.068 54.840 -0.049 0.000 0.897 188 L CB 0.644 42.665 42.059 -0.063 0.000 1.178 188 L HN 0.436 nan 8.230 nan 0.000 0.473 189 T N 2.632 117.166 114.554 -0.033 0.000 2.901 189 T HA 0.940 5.290 4.350 0.000 0.000 0.293 189 T C -0.212 174.482 174.700 -0.011 0.000 1.084 189 T CA 0.070 62.154 62.100 -0.025 0.000 1.008 189 T CB 1.709 70.570 68.868 -0.011 0.000 1.170 189 T HN 0.764 nan 8.240 nan 0.000 0.509 190 G N 0.756 109.557 108.800 0.000 0.000 2.793 190 G HA2 0.361 4.321 3.960 0.000 0.000 0.248 190 G HA3 0.361 4.321 3.960 0.000 0.000 0.248 190 G C -0.012 174.905 174.900 0.029 0.000 1.198 190 G CA -0.400 44.706 45.100 0.010 0.000 0.865 190 G HN 0.656 nan 8.290 nan 0.000 0.534 191 E N -0.121 120.096 120.200 0.029 0.000 2.285 191 E HA 0.054 4.404 4.350 0.000 0.000 0.194 191 E C 0.679 177.315 176.600 0.060 0.000 0.997 191 E CA 0.828 57.251 56.400 0.038 0.000 0.845 191 E CB 0.166 29.884 29.700 0.029 0.000 0.782 191 E HN 0.167 nan 8.360 nan 0.000 0.491 192 S N 0.365 116.108 115.700 0.072 0.000 2.383 192 S HA 0.065 4.536 4.470 0.000 0.000 0.227 192 S C 0.793 175.507 174.600 0.190 0.000 1.261 192 S CA -0.286 57.984 58.200 0.116 0.000 1.262 192 S CB 0.713 63.973 63.200 0.099 0.000 0.992 192 S HN 0.163 nan 8.310 nan 0.000 0.491 193 S N 0.434 116.249 115.700 0.192 0.000 2.523 193 S HA 0.100 4.570 4.470 0.000 0.000 0.217 193 S C 0.809 175.653 174.600 0.407 0.000 0.996 193 S CA -0.116 58.210 58.200 0.209 0.000 0.921 193 S CB 0.036 63.300 63.200 0.106 0.000 0.829 193 S HN 0.511 nan 8.310 nan 0.000 0.495 194 T N -0.391 114.387 114.554 0.374 0.000 2.887 194 T HA 0.869 5.219 4.350 0.000 0.000 0.288 194 T C -0.588 174.098 174.700 -0.024 0.000 1.021 194 T CA -0.491 61.750 62.100 0.234 0.000 1.000 194 T CB 1.743 70.678 68.868 0.112 0.000 1.034 194 T HN 0.554 nan 8.240 nan 0.000 0.467 195 A N 1.424 124.001 122.820 -0.405 0.000 2.515 195 A HA 0.814 5.135 4.320 0.000 0.000 0.296 195 A C -0.129 177.329 177.584 -0.210 0.000 1.094 195 A CA -0.936 50.829 52.037 -0.453 0.000 0.718 195 A CB 1.589 20.026 19.000 -0.937 0.000 1.307 195 A HN 0.855 nan 8.150 nan 0.000 0.408 196 T N 0.963 115.460 114.554 -0.094 0.000 2.867 196 T HA 0.559 4.909 4.350 0.000 0.000 0.282 196 T C -0.558 174.140 174.700 -0.004 0.000 1.000 196 T CA -0.208 61.866 62.100 -0.044 0.000 1.042 196 T CB 1.075 69.925 68.868 -0.030 0.000 0.973 196 T HN 0.570 nan 8.240 nan 0.000 0.465 197 V N 4.489 124.382 119.914 -0.036 0.000 2.444 197 V HA 0.468 4.588 4.120 0.000 0.000 0.294 197 V C -0.225 175.827 176.094 -0.071 0.000 1.022 197 V CA -0.833 61.440 62.300 -0.044 0.000 0.850 197 V CB 1.427 33.163 31.823 -0.145 0.000 0.992 197 V HN 0.792 nan 8.190 nan 0.000 0.426 198 I N 6.064 126.605 120.570 -0.049 0.000 2.297 198 I HA 0.448 4.619 4.170 0.000 0.000 0.291 198 I C -0.531 175.546 176.117 -0.068 0.000 1.033 198 I CA -0.053 61.219 61.300 -0.046 0.000 1.253 198 I CB 1.003 38.985 38.000 -0.030 0.000 1.396 198 I HN 0.459 nan 8.210 nan 0.000 0.476 199 I N 6.909 127.432 120.570 -0.078 0.000 2.378 199 I HA 0.437 4.607 4.170 0.000 0.000 0.291 199 I C 0.018 176.175 176.117 0.068 0.000 0.992 199 I CA -0.461 60.781 61.300 -0.096 0.000 1.154 199 I CB 1.231 38.993 38.000 -0.396 0.000 1.315 199 I HN 0.467 nan 8.210 nan 0.000 0.448 200 R N 5.974 126.505 120.500 0.051 0.000 2.514 200 R HA 0.649 4.989 4.340 0.000 0.000 0.301 200 R C -1.108 175.255 176.300 0.104 0.000 0.962 200 R CA -0.878 55.268 56.100 0.077 0.000 0.882 200 R CB 1.894 32.209 30.300 0.026 0.000 1.143 200 R HN 0.503 nan 8.270 nan 0.000 0.452 201 L N 2.569 123.870 121.223 0.131 0.000 2.305 201 L HA 0.339 4.679 4.340 0.000 0.000 0.281 201 L C 0.717 177.629 176.870 0.069 0.000 1.085 201 L CA -0.354 54.561 54.840 0.124 0.000 0.813 201 L CB 1.226 43.379 42.059 0.157 0.000 1.157 201 L HN 0.743 nan 8.230 nan 0.000 0.436 202 T N -1.175 113.414 114.554 0.058 0.000 2.950 202 T HA 0.785 5.135 4.350 0.000 0.000 0.288 202 T C -0.732 173.989 174.700 0.035 0.000 1.035 202 T CA -0.597 61.525 62.100 0.037 0.000 1.028 202 T CB 2.809 71.694 68.868 0.029 0.000 1.109 202 T HN 0.628 nan 8.240 nan 0.000 0.514 203 D N 0.000 120.415 120.400 0.025 0.000 6.856 203 D HA 0.000 4.640 4.640 0.000 0.000 0.175 203 D CA 0.000 54.013 54.000 0.021 0.000 0.868 203 D CB 0.000 40.815 40.800 0.024 0.000 0.688 203 D HN 0.000 nan 8.370 nan 0.000 0.683