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 3d34_1_A DATA FIRST_RESID 8 DATA SEQUENCE IcSARAPAKY SITFTGKWSQ TAFPKQYPLF RPPAQWSSLL GAAHSSDYSM DATA SEQUENCE WRKNQYVSNG LRDFAERGEA WALMKEIEAA GEALQSVHEV FSAPAVPSGT DATA SEQUENCE GQTSAELEVQ RRHSLVSFVV RIVPSPDWFV GVDSLDLcDG DRWREQAALD DATA SEQUENCE LYPYDAGTDS GFTFSSPNFA TIPQDTVTEI TSSSPSHPAN SFYYPRLKAL DATA SEQUENCE PPIARVTLLR L 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.061 176.117 -0.093 0.000 1.063 8 I CA 0.000 61.260 61.300 -0.067 0.000 1.566 8 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 9 c N 4.207 122.741 118.600 -0.111 0.000 2.347 9 c HA 0.747 5.317 4.570 0.000 0.000 0.353 9 c C 1.526 175.519 174.090 -0.161 0.000 1.273 9 c CA 0.551 56.778 56.329 -0.170 0.000 1.861 9 c CB 0.069 42.463 42.510 -0.193 0.000 2.420 9 c HN 1.821 nan 8.230 nan 0.000 0.542 10 S N 3.995 119.584 115.700 -0.186 0.000 2.749 10 S HA 0.394 4.865 4.470 0.000 0.000 0.246 10 S C 0.419 174.915 174.600 -0.173 0.000 1.023 10 S CA 0.159 58.274 58.200 -0.143 0.000 1.012 10 S CB -0.068 63.068 63.200 -0.105 0.000 0.942 10 S HN 1.284 nan 8.310 nan 0.000 0.531 11 A N 1.453 124.091 122.820 -0.302 0.000 2.566 11 A HA 0.530 4.850 4.320 0.000 0.000 0.245 11 A C 1.673 179.202 177.584 -0.091 0.000 1.056 11 A CA 0.355 52.182 52.037 -0.349 0.000 0.757 11 A CB -0.118 18.338 19.000 -0.907 0.000 0.979 11 A HN 0.803 nan 8.150 nan 0.000 0.508 12 R N 1.722 122.210 120.500 -0.020 0.000 2.090 12 R HA 0.395 4.735 4.340 0.000 0.000 0.228 12 R C 1.062 177.425 176.300 0.105 0.000 1.110 12 R CA 2.088 58.211 56.100 0.038 0.000 0.973 12 R CB -0.977 29.339 30.300 0.026 0.000 0.869 12 R HN 2.070 nan 8.270 nan 0.000 0.440 13 A N -0.266 122.673 122.820 0.199 0.000 2.430 13 A HA 0.756 5.076 4.320 0.000 0.000 0.300 13 A C -2.836 174.951 177.584 0.338 0.000 1.124 13 A CA -1.974 50.188 52.037 0.209 0.000 0.766 13 A CB 1.490 20.574 19.000 0.141 0.000 1.328 13 A HN 0.231 nan 8.150 nan 0.000 0.424 14 P HA 0.465 nan 4.420 nan 0.000 0.272 14 P C -0.708 176.483 177.300 -0.183 0.000 1.240 14 P CA 0.094 63.214 63.100 0.033 0.000 0.791 14 P CB 0.882 32.581 31.700 -0.002 0.000 0.978 15 A N 1.252 123.739 122.820 -0.556 0.000 2.422 15 A HA 0.558 4.878 4.320 0.000 0.000 0.302 15 A C -0.808 176.528 177.584 -0.414 0.000 1.041 15 A CA -0.618 51.014 52.037 -0.676 0.000 0.708 15 A CB 1.157 19.308 19.000 -1.416 0.000 1.257 15 A HN 0.244 nan 8.150 nan 0.000 0.414 16 K N 1.125 121.321 120.400 -0.341 0.000 2.130 16 K HA 0.585 4.905 4.320 0.000 0.000 0.268 16 K C -1.572 174.831 176.600 -0.329 0.000 0.983 16 K CA 0.087 56.246 56.287 -0.212 0.000 0.893 16 K CB 1.136 33.541 32.500 -0.158 0.000 1.066 16 K HN 0.683 nan 8.250 nan 0.000 0.450 17 Y N -0.814 119.365 120.300 -0.201 0.000 2.553 17 Y HA 0.180 4.730 4.550 0.000 0.000 0.347 17 Y C 0.364 176.160 175.900 -0.173 0.000 1.019 17 Y CA -0.795 57.200 58.100 -0.176 0.000 1.032 17 Y CB 2.136 40.483 38.460 -0.188 0.000 1.284 17 Y HN 0.544 nan 8.280 nan 0.000 0.466 18 S N 2.666 118.382 115.700 0.026 0.000 2.525 18 S HA 0.713 5.183 4.470 0.000 0.000 0.290 18 S C -0.951 173.629 174.600 -0.034 0.000 1.152 18 S CA -0.704 57.477 58.200 -0.033 0.000 1.072 18 S CB 1.520 64.703 63.200 -0.029 0.000 1.027 18 S HN 0.678 nan 8.310 nan 0.000 0.500 19 I N 2.280 122.791 120.570 -0.097 0.000 2.418 19 I HA 0.440 4.610 4.170 0.000 0.000 0.287 19 I C -1.191 174.885 176.117 -0.068 0.000 1.008 19 I CA -0.201 61.031 61.300 -0.112 0.000 1.104 19 I CB 1.644 39.495 38.000 -0.247 0.000 1.264 19 I HN 0.737 nan 8.210 nan 0.000 0.438 20 T N 7.738 122.275 114.554 -0.029 0.000 2.786 20 T HA 0.357 4.707 4.350 0.000 0.000 0.283 20 T C -0.830 173.883 174.700 0.021 0.000 0.992 20 T CA -0.189 61.910 62.100 -0.002 0.000 0.954 20 T CB 0.774 69.639 68.868 -0.005 0.000 0.934 20 T HN 0.371 nan 8.240 nan 0.000 0.440 21 F N 3.299 123.170 119.950 -0.131 0.000 2.404 21 F HA 0.523 5.050 4.527 0.000 0.000 0.354 21 F C -0.096 175.622 175.800 -0.137 0.000 1.122 21 F CA -0.411 57.492 58.000 -0.162 0.000 1.080 21 F CB 1.046 39.910 39.000 -0.226 0.000 1.131 21 F HN 0.378 nan 8.300 nan 0.000 0.471 22 T N 5.421 119.539 114.554 -0.726 0.000 2.791 22 T HA 0.487 4.837 4.350 0.000 0.000 0.288 22 T C 0.242 174.484 174.700 -0.764 0.000 0.999 22 T CA -0.585 61.196 62.100 -0.532 0.000 0.952 22 T CB 1.081 69.799 68.868 -0.250 0.000 0.938 22 T HN 0.881 nan 8.240 nan 0.000 0.444 23 G N 1.948 110.424 108.800 -0.539 0.000 2.442 23 G HA2 0.412 4.372 3.960 0.000 0.000 0.249 23 G HA3 0.412 4.372 3.960 0.000 0.000 0.249 23 G C 0.439 175.399 174.900 0.101 0.000 1.263 23 G CA -0.479 44.486 45.100 -0.226 0.000 0.846 23 G HN 0.485 nan 8.290 nan 0.000 0.555 24 K N 1.183 121.747 120.400 0.273 0.000 2.592 24 K HA 0.052 4.372 4.320 0.000 0.000 0.203 24 K C -0.444 176.503 176.600 0.579 0.000 1.070 24 K CA -0.674 55.808 56.287 0.324 0.000 1.062 24 K CB 0.736 33.368 32.500 0.220 0.000 0.814 24 K HN 0.596 nan 8.250 nan 0.000 0.502 25 W N 4.207 125.754 121.300 0.412 0.000 2.081 25 W HA 0.168 4.828 4.660 0.000 0.000 0.433 25 W C 0.098 176.892 176.519 0.459 0.000 0.876 25 W CA -1.000 56.542 57.345 0.328 0.000 1.631 25 W CB -0.554 28.980 29.460 0.122 0.000 1.757 25 W HN -0.023 nan 8.180 nan 0.000 0.298 26 S N 1.727 117.806 115.700 0.632 0.000 2.681 26 S HA 0.233 4.703 4.470 0.000 0.000 0.299 26 S C 0.814 175.415 174.600 0.002 0.000 1.113 26 S CA -0.627 57.706 58.200 0.221 0.000 1.013 26 S CB 2.025 65.319 63.200 0.157 0.000 1.076 26 S HN 0.538 nan 8.310 nan 0.000 0.534 27 Q N 0.576 120.006 119.800 -0.616 0.000 2.224 27 Q HA -0.072 4.268 4.340 0.000 0.000 0.203 27 Q C 1.441 177.351 176.000 -0.150 0.000 0.970 27 Q CA 1.753 57.139 55.803 -0.695 0.000 0.865 27 Q CB -0.530 27.726 28.738 -0.805 0.000 0.922 27 Q HN 0.919 nan 8.270 nan 0.000 0.445 28 T N -0.006 114.498 114.554 -0.084 0.000 2.737 28 T HA -0.072 4.278 4.350 0.000 0.000 0.265 28 T C 1.699 176.389 174.700 -0.016 0.000 1.038 28 T CA 1.258 63.340 62.100 -0.030 0.000 1.144 28 T CB -0.260 68.594 68.868 -0.023 0.000 0.866 28 T HN 0.434 nan 8.240 nan 0.000 0.434 29 A N 0.337 123.166 122.820 0.015 0.000 2.016 29 A HA 0.269 4.589 4.320 0.000 0.000 0.217 29 A C 0.633 177.940 177.584 -0.461 0.000 1.162 29 A CA 0.603 52.521 52.037 -0.197 0.000 0.662 29 A CB -0.225 18.697 19.000 -0.130 0.000 0.812 29 A HN 0.490 nan 8.150 nan 0.000 0.450 30 F N -0.386 119.721 119.950 0.262 0.000 2.584 30 F HA 0.301 4.828 4.527 0.000 0.000 0.328 30 F C -1.721 174.366 175.800 0.479 0.000 1.407 30 F CA -1.747 56.527 58.000 0.457 0.000 1.145 30 F CB 1.459 40.916 39.000 0.763 0.000 1.440 30 F HN 0.063 nan 8.300 nan 0.000 0.580 31 P HA -0.183 nan 4.420 nan 0.000 0.222 31 P C 0.333 177.854 177.300 0.368 0.000 1.147 31 P CA 0.781 64.074 63.100 0.322 0.000 0.790 31 P CB 0.348 32.175 31.700 0.211 0.000 0.780 32 K N 1.634 122.312 120.400 0.464 0.000 2.383 32 K HA 0.002 4.322 4.320 0.000 0.000 0.286 32 K C 0.337 177.147 176.600 0.350 0.000 1.051 32 K CA -0.136 56.307 56.287 0.260 0.000 0.974 32 K CB -0.106 32.361 32.500 -0.056 0.000 0.968 32 K HN -0.113 nan 8.250 nan 0.000 0.475 33 Q N 1.663 121.620 119.800 0.263 0.000 2.416 33 Q HA -0.315 4.025 4.340 0.000 0.000 0.319 33 Q C -1.056 175.160 176.000 0.360 0.000 1.318 33 Q CA 0.934 56.909 55.803 0.287 0.000 0.915 33 Q CB -1.846 27.050 28.738 0.264 0.000 1.184 33 Q HN 0.601 nan 8.270 nan 0.000 0.444 34 Y N 1.188 121.591 120.300 0.172 0.000 2.650 34 Y HA 0.107 4.657 4.550 0.000 0.000 0.331 34 Y C -1.653 174.174 175.900 -0.121 0.000 1.165 34 Y CA -1.600 56.500 58.100 -0.000 0.000 1.473 34 Y CB 0.737 39.184 38.460 -0.022 0.000 1.224 34 Y HN 0.055 nan 8.280 nan 0.000 0.533 35 P HA 0.037 nan 4.420 nan 0.000 0.265 35 P C -0.261 176.808 177.300 -0.385 0.000 1.222 35 P CA 0.686 63.492 63.100 -0.489 0.000 0.767 35 P CB 0.546 31.845 31.700 -0.669 0.000 0.801 36 L N 2.377 123.549 121.223 -0.085 0.000 2.803 36 L HA 0.370 4.710 4.340 0.000 0.000 0.246 36 L C 0.196 177.135 176.870 0.115 0.000 1.100 36 L CA 0.040 54.898 54.840 0.029 0.000 0.919 36 L CB 0.263 42.385 42.059 0.106 0.000 1.285 36 L HN 0.277 nan 8.230 nan 0.000 0.522 37 F N 0.631 120.537 119.950 -0.074 0.000 2.574 37 F HA 0.569 5.096 4.527 0.000 0.000 0.313 37 F C 0.393 176.160 175.800 -0.056 0.000 1.130 37 F CA -0.678 57.289 58.000 -0.054 0.000 0.936 37 F CB 0.994 39.977 39.000 -0.030 0.000 1.219 37 F HN -0.035 nan 8.300 nan 0.000 0.445 38 R N 2.865 122.892 120.500 -0.787 0.000 3.059 38 R HA -0.085 4.255 4.340 0.000 0.000 0.251 38 R C -3.073 172.987 176.300 -0.399 0.000 0.886 38 R CA 1.078 56.732 56.100 -0.745 0.000 0.634 38 R CB -3.330 26.223 30.300 -1.246 0.000 1.282 38 R HN 0.666 nan 8.270 nan 0.000 0.487 39 P HA 0.704 nan 4.420 nan 0.000 0.289 39 P C -3.076 174.100 177.300 -0.208 0.000 1.302 39 P CA -2.392 60.575 63.100 -0.222 0.000 0.923 39 P CB 1.842 33.443 31.700 -0.164 0.000 1.238 40 P HA 0.158 nan 4.420 nan 0.000 0.272 40 P C -0.360 176.723 177.300 -0.362 0.000 1.223 40 P CA -0.079 62.893 63.100 -0.213 0.000 0.784 40 P CB 0.090 31.720 31.700 -0.117 0.000 0.923 41 A N 2.823 125.245 122.820 -0.663 0.000 2.567 41 A HA 0.291 4.611 4.320 0.000 0.000 0.240 41 A C 0.399 177.611 177.584 -0.619 0.000 1.053 41 A CA 0.709 52.071 52.037 -1.126 0.000 0.755 41 A CB -0.688 16.922 19.000 -2.317 0.000 0.978 41 A HN 0.632 nan 8.150 nan 0.000 0.507 42 Q N 0.938 120.511 119.800 -0.378 0.000 2.832 42 Q HA 0.569 4.909 4.340 0.000 0.000 0.322 42 Q C -1.847 174.046 176.000 -0.179 0.000 0.842 42 Q CA -0.966 54.744 55.803 -0.156 0.000 0.780 42 Q CB 0.810 29.527 28.738 -0.035 0.000 1.411 42 Q HN 0.652 nan 8.270 nan 0.000 0.490 43 W N 1.225 122.646 121.300 0.200 0.000 2.761 43 W HA 0.602 5.262 4.660 -0.000 0.000 0.340 43 W C 0.194 176.762 176.519 0.082 0.000 1.072 43 W CA -0.430 57.023 57.345 0.181 0.000 1.215 43 W CB 2.216 31.834 29.460 0.263 0.000 1.420 43 W HN 0.791 nan 8.180 nan 0.000 0.519 44 S N 0.638 116.499 115.700 0.267 0.000 2.641 44 S HA 0.493 4.963 4.470 0.000 0.000 0.261 44 S C 0.328 175.034 174.600 0.177 0.000 1.257 44 S CA -0.736 57.541 58.200 0.128 0.000 0.983 44 S CB 0.539 63.700 63.200 -0.066 0.000 0.990 44 S HN 0.365 nan 8.310 nan 0.000 0.572 45 S N 0.176 115.990 115.700 0.189 0.000 2.576 45 S HA 0.244 4.714 4.470 0.000 0.000 0.272 45 S C -0.061 174.671 174.600 0.221 0.000 1.352 45 S CA -0.599 57.710 58.200 0.182 0.000 1.021 45 S CB -0.088 63.222 63.200 0.185 0.000 0.887 45 S HN 0.627 nan 8.310 nan 0.000 0.542 46 L N 3.015 124.287 121.223 0.083 0.000 2.289 46 L HA 0.686 5.026 4.340 0.000 0.000 0.285 46 L C -1.160 175.711 176.870 0.002 0.000 1.049 46 L CA -0.695 54.160 54.840 0.026 0.000 0.804 46 L CB 0.899 42.863 42.059 -0.159 0.000 1.195 46 L HN 0.541 nan 8.230 nan 0.000 0.428 47 L N 5.203 126.396 121.223 -0.050 0.000 2.410 47 L HA 0.957 5.298 4.340 0.000 0.000 0.270 47 L C -0.365 176.321 176.870 -0.306 0.000 0.983 47 L CA 0.200 54.876 54.840 -0.273 0.000 0.822 47 L CB 1.709 43.445 42.059 -0.539 0.000 1.285 47 L HN 0.685 nan 8.230 nan 0.000 0.409 48 G N 2.589 110.978 108.800 -0.685 0.000 2.749 48 G HA2 0.927 4.887 3.960 0.000 0.000 0.300 48 G HA3 0.927 4.887 3.960 0.000 0.000 0.300 48 G C -2.035 172.223 174.900 -1.069 0.000 1.352 48 G CA -0.187 44.396 45.100 -0.862 0.000 0.789 48 G HN 1.078 nan 8.290 nan 0.000 0.509 49 A N -1.682 120.814 122.820 -0.539 0.000 2.605 49 A HA 0.887 5.208 4.320 0.000 0.000 0.294 49 A C -0.608 177.270 177.584 0.489 0.000 1.062 49 A CA 0.166 52.192 52.037 -0.019 0.000 0.682 49 A CB 1.116 20.083 19.000 -0.055 0.000 1.278 49 A HN 2.306 nan 8.150 nan 0.000 0.410 50 A N 1.357 124.436 122.820 0.432 0.000 2.274 50 A HA 0.799 5.119 4.320 0.000 0.000 0.309 50 A C -0.193 177.588 177.584 0.328 0.000 1.226 50 A CA 0.296 52.538 52.037 0.342 0.000 0.853 50 A CB -0.257 18.915 19.000 0.286 0.000 1.146 50 A HN 2.064 nan 8.150 nan 0.000 0.518 51 H N -0.296 118.933 119.070 0.264 0.000 2.928 51 H HA 0.793 5.349 4.556 0.000 0.000 0.285 51 H C -0.192 175.325 175.328 0.315 0.000 1.438 51 H CA -0.222 56.013 56.048 0.312 0.000 1.176 51 H CB 0.755 30.692 29.762 0.291 0.000 1.864 51 H HN 0.639 nan 8.280 nan 0.000 0.567 52 S N -0.502 115.459 115.700 0.434 0.000 2.767 52 S HA 0.277 4.747 4.470 0.000 0.000 0.300 52 S C 0.931 175.702 174.600 0.285 0.000 1.123 52 S CA -0.241 58.068 58.200 0.181 0.000 0.992 52 S CB 1.103 64.315 63.200 0.020 0.000 1.138 52 S HN 1.111 nan 8.310 nan 0.000 0.550 53 S N -0.577 115.202 115.700 0.131 0.000 2.547 53 S HA -0.042 4.428 4.470 0.000 0.000 0.235 53 S C 0.536 175.201 174.600 0.109 0.000 0.980 53 S CA 0.640 58.909 58.200 0.115 0.000 0.941 53 S CB -0.629 62.593 63.200 0.038 0.000 0.763 53 S HN 0.694 nan 8.310 nan 0.000 0.532 54 D N -0.122 120.361 120.400 0.138 0.000 2.355 54 D HA 0.119 4.759 4.640 0.000 0.000 0.218 54 D C -0.319 176.075 176.300 0.156 0.000 1.004 54 D CA 0.472 54.541 54.000 0.115 0.000 0.880 54 D CB 0.070 40.934 40.800 0.108 0.000 0.911 54 D HN 0.598 nan 8.370 nan 0.000 0.528 55 Y N 0.506 120.844 120.300 0.064 0.000 2.409 55 Y HA 0.385 4.935 4.550 0.000 0.000 0.343 55 Y C -0.962 174.846 175.900 -0.153 0.000 0.973 55 Y CA -1.208 56.866 58.100 -0.043 0.000 1.064 55 Y CB 1.908 40.325 38.460 -0.071 0.000 1.207 55 Y HN -0.335 nan 8.280 nan 0.000 0.452 56 S N 7.135 122.177 115.700 -1.098 0.000 2.605 56 S HA 0.300 4.770 4.470 0.000 0.000 0.308 56 S C 0.340 174.250 174.600 -1.149 0.000 1.113 56 S CA -0.748 56.935 58.200 -0.862 0.000 1.049 56 S CB 0.995 63.939 63.200 -0.426 0.000 1.001 56 S HN 1.063 nan 8.310 nan 0.000 0.480 57 M N 4.998 124.124 119.600 -0.790 0.000 2.248 57 M HA 0.291 4.771 4.480 0.000 0.000 0.265 57 M C -0.139 176.147 176.300 -0.024 0.000 1.079 57 M CA 0.745 55.857 55.300 -0.312 0.000 1.150 57 M CB 0.159 32.783 32.600 0.040 0.000 1.366 57 M HN 0.806 nan 8.290 nan 0.000 0.433 58 W N -0.591 120.566 121.300 -0.239 0.000 3.057 58 W HA 0.560 5.220 4.660 0.000 0.000 0.328 58 W C -2.107 174.340 176.519 -0.120 0.000 1.232 58 W CA -1.010 56.242 57.345 -0.154 0.000 1.187 58 W CB 0.532 29.912 29.460 -0.134 0.000 1.417 58 W HN 0.040 nan 8.180 nan 0.000 0.569 59 R N 2.458 122.952 120.500 -0.010 0.000 2.579 59 R HA 0.258 4.598 4.340 0.000 0.000 0.260 59 R C -1.165 175.156 176.300 0.035 0.000 1.103 59 R CA -0.795 55.149 56.100 -0.260 0.000 0.942 59 R CB 2.360 32.520 30.300 -0.233 0.000 1.251 59 R HN 0.598 nan 8.270 nan 0.000 0.450 60 K N 2.823 123.223 120.400 0.000 0.000 2.489 60 K HA -0.038 4.282 4.320 0.000 0.000 0.278 60 K C -0.327 176.310 176.600 0.061 0.000 1.000 60 K CA 0.626 57.005 56.287 0.154 0.000 1.012 60 K CB 0.249 32.856 32.500 0.180 0.000 0.903 60 K HN 0.752 nan 8.250 nan 0.000 0.485 61 N N 1.754 120.488 118.700 0.056 0.000 2.850 61 N HA -0.168 4.572 4.740 0.000 0.000 0.249 61 N C -1.210 174.238 175.510 -0.105 0.000 1.060 61 N CA 0.938 53.968 53.050 -0.035 0.000 0.825 61 N CB -0.559 37.914 38.487 -0.023 0.000 1.132 61 N HN 0.623 nan 8.380 nan 0.000 0.564 62 Q N -0.280 119.474 119.800 -0.078 0.000 2.413 62 Q HA 0.404 4.744 4.340 0.000 0.000 0.276 62 Q C -0.383 175.562 176.000 -0.090 0.000 1.099 62 Q CA -0.512 55.239 55.803 -0.087 0.000 0.814 62 Q CB 0.980 29.715 28.738 -0.006 0.000 1.379 62 Q HN 0.155 nan 8.270 nan 0.000 0.436 63 Y N -0.034 120.302 120.300 0.059 0.000 2.346 63 Y HA 0.196 4.746 4.550 0.000 0.000 0.330 63 Y C 1.027 176.963 175.900 0.059 0.000 1.178 63 Y CA -0.553 57.584 58.100 0.062 0.000 1.331 63 Y CB 0.587 39.070 38.460 0.038 0.000 1.253 63 Y HN 0.279 nan 8.280 nan 0.000 0.529 64 V N 0.544 120.590 119.914 0.220 0.000 2.881 64 V HA 0.386 4.506 4.120 0.000 0.000 0.303 64 V C 0.354 176.508 176.094 0.099 0.000 1.070 64 V CA -1.020 61.358 62.300 0.130 0.000 1.074 64 V CB 0.885 32.759 31.823 0.085 0.000 1.012 64 V HN 0.841 nan 8.190 nan 0.000 0.482 65 S N 2.814 118.544 115.700 0.051 0.000 2.608 65 S HA 0.208 4.678 4.470 0.000 0.000 0.261 65 S C 0.910 175.525 174.600 0.024 0.000 1.314 65 S CA -0.078 58.140 58.200 0.030 0.000 0.992 65 S CB 0.379 63.586 63.200 0.012 0.000 0.935 65 S HN 0.820 nan 8.310 nan 0.000 0.564 66 N N 1.432 120.141 118.700 0.015 0.000 2.104 66 N HA -0.085 4.655 4.740 0.000 0.000 0.190 66 N C 1.929 177.450 175.510 0.018 0.000 1.024 66 N CA 1.608 54.666 53.050 0.014 0.000 0.853 66 N CB -1.261 37.230 38.487 0.007 0.000 1.008 66 N HN 0.857 nan 8.380 nan 0.000 0.424 67 G N 1.468 110.271 108.800 0.006 0.000 2.418 67 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 67 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 67 G C 1.553 176.466 174.900 0.023 0.000 1.158 67 G CA 0.420 45.520 45.100 0.001 0.000 0.771 67 G HN 0.243 nan 8.290 nan 0.000 0.545 68 L N 0.666 121.893 121.223 0.006 0.000 2.141 68 L HA 0.163 4.503 4.340 0.000 0.000 0.209 68 L C 2.642 179.522 176.870 0.016 0.000 1.094 68 L CA 1.746 56.586 54.840 0.000 0.000 0.763 68 L CB -0.575 41.448 42.059 -0.059 0.000 0.908 68 L HN 0.267 nan 8.230 nan 0.000 0.437 69 R N -0.549 119.966 120.500 0.024 0.000 2.073 69 R HA -0.177 4.163 4.340 0.000 0.000 0.234 69 R C 1.820 178.139 176.300 0.032 0.000 1.134 69 R CA 1.932 58.049 56.100 0.027 0.000 0.952 69 R CB -0.304 30.015 30.300 0.031 0.000 0.850 69 R HN 0.344 nan 8.270 nan 0.000 0.433 70 D N -0.150 120.282 120.400 0.053 0.000 2.123 70 D HA -0.182 4.458 4.640 0.000 0.000 0.196 70 D C 1.526 177.885 176.300 0.098 0.000 0.992 70 D CA 1.088 55.128 54.000 0.068 0.000 0.833 70 D CB -0.296 40.557 40.800 0.089 0.000 0.954 70 D HN 0.192 nan 8.370 nan 0.000 0.455 71 F N 1.277 121.201 119.950 -0.045 0.000 2.128 71 F HA 0.003 4.530 4.527 0.000 0.000 0.295 71 F C 2.204 177.967 175.800 -0.061 0.000 1.100 71 F CA 1.229 59.197 58.000 -0.054 0.000 1.260 71 F CB -0.430 38.517 39.000 -0.089 0.000 1.009 71 F HN -0.063 nan 8.300 nan 0.000 0.476 72 A N -0.362 122.394 122.820 -0.106 0.000 1.969 72 A HA -0.138 4.182 4.320 0.000 0.000 0.218 72 A C 2.098 179.618 177.584 -0.106 0.000 1.169 72 A CA 1.779 53.725 52.037 -0.152 0.000 0.635 72 A CB -0.632 18.320 19.000 -0.080 0.000 0.810 72 A HN 0.545 nan 8.150 nan 0.000 0.445 73 E N -1.245 118.907 120.200 -0.081 0.000 2.166 73 E HA 0.032 4.382 4.350 0.000 0.000 0.192 73 E C 1.478 178.017 176.600 -0.102 0.000 0.967 73 E CA 0.530 56.880 56.400 -0.084 0.000 0.840 73 E CB 0.125 29.794 29.700 -0.051 0.000 0.795 73 E HN 0.504 nan 8.360 nan 0.000 0.470 74 R N -1.112 119.331 120.500 -0.094 0.000 2.541 74 R HA 0.183 4.523 4.340 0.000 0.000 0.332 74 R C 0.685 176.930 176.300 -0.092 0.000 0.951 74 R CA 0.452 56.504 56.100 -0.080 0.000 1.136 74 R CB 1.623 31.902 30.300 -0.035 0.000 1.449 74 R HN 0.192 nan 8.270 nan 0.000 0.531 75 G N 2.144 110.831 108.800 -0.188 0.000 2.148 75 G HA2 -0.333 3.627 3.960 0.000 0.000 0.254 75 G HA3 -0.333 3.627 3.960 0.000 0.000 0.254 75 G C -0.103 174.868 174.900 0.117 0.000 0.981 75 G CA 0.521 45.484 45.100 -0.227 0.000 0.670 75 G HN 0.320 nan 8.290 nan 0.000 0.528 76 E N 0.513 120.805 120.200 0.154 0.000 2.166 76 E HA 0.674 5.024 4.350 0.000 0.000 0.279 76 E C 1.045 177.851 176.600 0.343 0.000 1.095 76 E CA 0.520 57.046 56.400 0.209 0.000 0.888 76 E CB 0.577 30.356 29.700 0.132 0.000 1.041 76 E HN 0.649 nan 8.360 nan 0.000 0.414 77 A N 6.372 129.384 122.820 0.320 0.000 2.303 77 A HA 0.046 4.367 4.320 0.000 0.000 0.217 77 A C 1.542 179.178 177.584 0.087 0.000 1.205 77 A CA -0.249 51.872 52.037 0.140 0.000 0.875 77 A CB -0.641 18.353 19.000 -0.010 0.000 0.910 77 A HN 0.915 nan 8.150 nan 0.000 0.501 78 W N 1.142 122.436 121.300 -0.010 0.000 2.315 78 W HA -0.326 4.334 4.660 0.000 0.000 0.323 78 W C 2.110 178.605 176.519 -0.041 0.000 1.233 78 W CA 2.320 59.648 57.345 -0.029 0.000 1.267 78 W CB -0.333 29.120 29.460 -0.012 0.000 1.160 78 W HN 0.414 nan 8.180 nan 0.000 0.474 79 A N 0.519 123.344 122.820 0.008 0.000 1.908 79 A HA -0.252 4.068 4.320 0.000 0.000 0.218 79 A C 1.893 179.374 177.584 -0.172 0.000 1.181 79 A CA 1.889 53.862 52.037 -0.108 0.000 0.627 79 A CB -1.200 17.811 19.000 0.019 0.000 0.818 79 A HN 0.384 nan 8.150 nan 0.000 0.445 80 L N -0.620 120.520 121.223 -0.139 0.000 2.056 80 L HA -0.093 4.247 4.340 0.000 0.000 0.207 80 L C 2.458 179.179 176.870 -0.249 0.000 1.078 80 L CA 1.987 56.722 54.840 -0.176 0.000 0.749 80 L CB -0.515 41.408 42.059 -0.226 0.000 0.901 80 L HN 0.433 nan 8.230 nan 0.000 0.433 81 M N -1.048 118.364 119.600 -0.314 0.000 2.159 81 M HA -0.174 4.306 4.480 0.000 0.000 0.263 81 M C 2.048 178.105 176.300 -0.405 0.000 1.063 81 M CA 1.353 56.439 55.300 -0.357 0.000 1.110 81 M CB -0.371 32.010 32.600 -0.365 0.000 1.374 81 M HN 0.128 nan 8.290 nan 0.000 0.411 82 K N 0.609 120.706 120.400 -0.506 0.000 2.097 82 K HA -0.119 4.201 4.320 0.000 0.000 0.206 82 K C 1.670 178.108 176.600 -0.269 0.000 1.049 82 K CA 1.344 57.362 56.287 -0.449 0.000 0.933 82 K CB -0.439 31.769 32.500 -0.487 0.000 0.717 82 K HN 0.530 nan 8.250 nan 0.000 0.442 83 E N 0.602 120.675 120.200 -0.211 0.000 2.047 83 E HA -0.101 4.249 4.350 0.000 0.000 0.191 83 E C 2.187 178.696 176.600 -0.152 0.000 0.987 83 E CA 0.859 57.185 56.400 -0.123 0.000 0.799 83 E CB -0.176 29.492 29.700 -0.053 0.000 0.752 83 E HN 0.229 nan 8.360 nan 0.000 0.449 84 I N 1.370 121.809 120.570 -0.218 0.000 2.179 84 I HA -0.269 3.901 4.170 0.000 0.000 0.242 84 I C 2.281 178.199 176.117 -0.333 0.000 1.088 84 I CA 1.285 62.369 61.300 -0.360 0.000 1.357 84 I CB -0.315 37.485 38.000 -0.333 0.000 1.051 84 I HN 0.101 nan 8.210 nan 0.000 0.409 85 E N 1.035 121.074 120.200 -0.267 0.000 2.077 85 E HA -0.230 4.120 4.350 0.000 0.000 0.193 85 E C 2.361 178.853 176.600 -0.181 0.000 0.989 85 E CA 1.378 57.645 56.400 -0.223 0.000 0.800 85 E CB -0.226 29.340 29.700 -0.223 0.000 0.746 85 E HN 0.528 nan 8.360 nan 0.000 0.452 86 A N 1.526 124.246 122.820 -0.166 0.000 1.902 86 A HA -0.112 4.208 4.320 0.000 0.000 0.217 86 A C 2.408 179.932 177.584 -0.099 0.000 1.181 86 A CA 1.660 53.628 52.037 -0.114 0.000 0.623 86 A CB -0.631 18.312 19.000 -0.094 0.000 0.818 86 A HN 0.294 nan 8.150 nan 0.000 0.443 87 A N -0.485 122.255 122.820 -0.134 0.000 1.933 87 A HA 0.098 4.418 4.320 0.000 0.000 0.218 87 A C 2.386 179.905 177.584 -0.109 0.000 1.175 87 A CA 1.978 53.948 52.037 -0.111 0.000 0.628 87 A CB -1.319 17.547 19.000 -0.224 0.000 0.814 87 A HN 0.714 nan 8.150 nan 0.000 0.444 88 G N -0.870 107.831 108.800 -0.166 0.000 2.402 88 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 88 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 88 G C 1.557 176.415 174.900 -0.070 0.000 1.162 88 G CA 1.031 46.056 45.100 -0.125 0.000 0.777 88 G HN 0.487 nan 8.290 nan 0.000 0.539 89 E N 0.883 121.039 120.200 -0.074 0.000 2.076 89 E HA 0.058 4.408 4.350 0.000 0.000 0.190 89 E C 2.598 179.184 176.600 -0.024 0.000 0.979 89 E CA 1.104 57.475 56.400 -0.047 0.000 0.807 89 E CB -0.135 29.532 29.700 -0.055 0.000 0.761 89 E HN 0.297 nan 8.360 nan 0.000 0.454 90 A N 0.048 122.854 122.820 -0.024 0.000 2.115 90 A HA 0.172 4.492 4.320 0.000 0.000 0.211 90 A C 1.935 179.525 177.584 0.010 0.000 1.169 90 A CA 0.128 52.161 52.037 -0.007 0.000 0.787 90 A CB 0.122 19.115 19.000 -0.011 0.000 0.858 90 A HN 0.232 nan 8.150 nan 0.000 0.474 91 L N -1.639 119.595 121.223 0.018 0.000 2.858 91 L HA 0.190 4.530 4.340 0.000 0.000 0.251 91 L C 0.452 177.364 176.870 0.071 0.000 1.149 91 L CA 0.070 54.936 54.840 0.043 0.000 0.955 91 L CB 0.095 42.186 42.059 0.054 0.000 1.289 91 L HN 0.397 nan 8.230 nan 0.000 0.542 92 Q N -0.294 119.552 119.800 0.076 0.000 2.452 92 Q HA -0.253 4.087 4.340 0.000 0.000 0.248 92 Q C 1.305 177.472 176.000 0.278 0.000 0.874 92 Q CA 0.885 56.775 55.803 0.146 0.000 1.208 92 Q CB -1.653 27.160 28.738 0.124 0.000 1.569 92 Q HN 0.673 nan 8.270 nan 0.000 0.579 93 S N -2.165 113.657 115.700 0.203 0.000 2.535 93 S HA 0.338 4.808 4.470 0.000 0.000 0.214 93 S C 0.572 175.355 174.600 0.305 0.000 0.980 93 S CA -0.017 58.351 58.200 0.280 0.000 0.907 93 S CB 0.857 64.192 63.200 0.225 0.000 0.790 93 S HN 0.132 nan 8.310 nan 0.000 0.510 94 V N 1.746 121.690 119.914 0.051 0.000 2.588 94 V HA 0.405 4.525 4.120 0.000 0.000 0.304 94 V C 0.651 176.554 176.094 -0.320 0.000 1.042 94 V CA -0.711 61.527 62.300 -0.103 0.000 0.877 94 V CB 1.707 33.363 31.823 -0.278 0.000 0.996 94 V HN 0.415 nan 8.190 nan 0.000 0.425 95 H N 3.546 122.331 119.070 -0.474 0.000 2.344 95 H HA 0.254 4.810 4.556 0.000 0.000 0.307 95 H C 0.510 175.726 175.328 -0.188 0.000 1.057 95 H CA 1.600 57.373 56.048 -0.457 0.000 1.373 95 H CB 0.655 30.225 29.762 -0.320 0.000 1.421 95 H HN 0.778 nan 8.280 nan 0.000 0.532 96 E N -0.962 119.120 120.200 -0.196 0.000 2.388 96 E HA 0.376 4.726 4.350 0.000 0.000 0.280 96 E C -1.639 174.935 176.600 -0.043 0.000 1.019 96 E CA -0.961 55.320 56.400 -0.198 0.000 0.806 96 E CB 1.657 31.186 29.700 -0.285 0.000 1.246 96 E HN 0.050 nan 8.360 nan 0.000 0.443 97 V N 2.954 122.817 119.914 -0.085 0.000 2.644 97 V HA 0.761 4.881 4.120 0.000 0.000 0.295 97 V C -1.160 174.938 176.094 0.005 0.000 1.053 97 V CA -0.283 61.946 62.300 -0.118 0.000 0.987 97 V CB 0.583 32.297 31.823 -0.183 0.000 1.006 97 V HN 0.648 nan 8.190 nan 0.000 0.472 98 F N 3.489 123.409 119.950 -0.050 0.000 2.599 98 F HA 0.895 5.422 4.527 0.000 0.000 0.311 98 F C -0.515 175.259 175.800 -0.042 0.000 1.076 98 F CA -0.733 57.242 58.000 -0.043 0.000 0.937 98 F CB 1.711 40.694 39.000 -0.028 0.000 1.282 98 F HN 0.540 nan 8.300 nan 0.000 0.460 99 S N 1.052 116.851 115.700 0.165 0.000 2.550 99 S HA 0.897 5.367 4.470 0.000 0.000 0.270 99 S C -1.593 173.068 174.600 0.101 0.000 1.145 99 S CA -0.132 58.105 58.200 0.062 0.000 0.852 99 S CB 1.531 64.722 63.200 -0.015 0.000 1.119 99 S HN 1.532 nan 8.310 nan 0.000 0.465 100 A N 3.214 126.073 122.820 0.065 0.000 2.435 100 A HA 0.895 5.215 4.320 0.000 0.000 0.304 100 A C -3.078 174.537 177.584 0.052 0.000 1.064 100 A CA -1.915 50.154 52.037 0.053 0.000 0.727 100 A CB 1.028 20.046 19.000 0.031 0.000 1.284 100 A HN 0.569 nan 8.150 nan 0.000 0.415 101 P HA 0.274 nan 4.420 nan 0.000 0.267 101 P C 0.076 177.431 177.300 0.092 0.000 1.200 101 P CA 0.339 63.483 63.100 0.073 0.000 0.772 101 P CB 0.580 32.320 31.700 0.067 0.000 0.855 102 A N 2.590 125.475 122.820 0.108 0.000 2.448 102 A HA 0.258 4.578 4.320 0.000 0.000 0.239 102 A C -0.227 177.461 177.584 0.173 0.000 1.080 102 A CA -0.041 52.083 52.037 0.146 0.000 0.779 102 A CB -0.048 19.034 19.000 0.137 0.000 1.026 102 A HN 0.376 nan 8.150 nan 0.000 0.499 103 V N 3.662 123.734 119.914 0.263 0.000 2.313 103 V HA 0.273 4.393 4.120 0.000 0.000 0.278 103 V C -1.589 174.678 176.094 0.288 0.000 1.017 103 V CA -0.876 61.603 62.300 0.299 0.000 0.823 103 V CB 1.451 33.531 31.823 0.429 0.000 1.010 103 V HN 0.869 nan 8.190 nan 0.000 0.443 104 P HA 0.016 nan 4.420 nan 0.000 0.258 104 P C 0.192 177.550 177.300 0.097 0.000 1.319 104 P CA 0.544 63.714 63.100 0.117 0.000 0.785 104 P CB 0.220 31.967 31.700 0.079 0.000 1.252 105 S N -3.167 112.633 115.700 0.165 0.000 2.596 105 S HA 0.569 5.040 4.470 0.000 0.000 0.270 105 S C 1.146 175.888 174.600 0.237 0.000 1.155 105 S CA -0.278 57.995 58.200 0.123 0.000 0.827 105 S CB 1.040 64.312 63.200 0.121 0.000 1.130 105 S HN -0.054 nan 8.310 nan 0.000 0.467 106 G N 0.156 109.032 108.800 0.126 0.000 2.534 106 G HA2 0.114 4.074 3.960 0.000 0.000 0.217 106 G HA3 0.114 4.074 3.960 0.000 0.000 0.217 106 G C 0.949 176.208 174.900 0.599 0.000 1.128 106 G CA 1.053 46.335 45.100 0.303 0.000 0.784 106 G HN 1.236 nan 8.290 nan 0.000 0.542 107 T N -2.375 112.397 114.554 0.364 0.000 3.129 107 T HA 0.479 4.829 4.350 0.000 0.000 0.267 107 T C 1.203 176.019 174.700 0.193 0.000 1.018 107 T CA 0.284 62.550 62.100 0.276 0.000 0.903 107 T CB 0.933 69.912 68.868 0.185 0.000 1.067 107 T HN 0.225 nan 8.240 nan 0.000 0.549 108 G N 0.501 109.439 108.800 0.231 0.000 2.553 108 G HA2 0.566 4.526 3.960 0.000 0.000 0.278 108 G HA3 0.566 4.526 3.960 0.000 0.000 0.278 108 G C -0.757 174.208 174.900 0.109 0.000 1.349 108 G CA -0.583 44.614 45.100 0.161 0.000 1.037 108 G HN 0.470 nan 8.290 nan 0.000 0.508 109 Q N -1.867 117.990 119.800 0.095 0.000 2.423 109 Q HA 0.599 4.940 4.340 0.000 0.000 0.278 109 Q C -1.107 174.958 176.000 0.108 0.000 1.097 109 Q CA -0.610 55.234 55.803 0.067 0.000 0.809 109 Q CB 2.687 31.441 28.738 0.026 0.000 1.391 109 Q HN 0.567 nan 8.270 nan 0.000 0.428 110 T N -0.071 114.558 114.554 0.126 0.000 2.853 110 T HA 0.694 5.044 4.350 0.000 0.000 0.311 110 T C -1.680 173.067 174.700 0.078 0.000 1.307 110 T CA -0.285 61.880 62.100 0.108 0.000 1.019 110 T CB 1.606 70.549 68.868 0.125 0.000 1.264 110 T HN 0.715 nan 8.240 nan 0.000 0.497 111 S N 1.050 116.778 115.700 0.046 0.000 2.625 111 S HA 0.980 5.450 4.470 0.000 0.000 0.271 111 S C -1.025 173.581 174.600 0.009 0.000 1.161 111 S CA -0.246 57.965 58.200 0.017 0.000 0.820 111 S CB 1.440 64.644 63.200 0.007 0.000 1.137 111 S HN 1.600 nan 8.310 nan 0.000 0.470 112 A N 0.444 123.253 122.820 -0.019 0.000 2.581 112 A HA 0.813 5.133 4.320 0.000 0.000 0.290 112 A C -1.661 175.875 177.584 -0.080 0.000 1.119 112 A CA -0.849 51.178 52.037 -0.018 0.000 0.670 112 A CB 1.125 20.153 19.000 0.046 0.000 1.280 112 A HN 0.829 nan 8.150 nan 0.000 0.425 113 E N -0.401 119.753 120.200 -0.077 0.000 2.227 113 E HA 0.614 4.964 4.350 0.000 0.000 0.268 113 E C -1.409 175.095 176.600 -0.159 0.000 0.907 113 E CA -0.703 55.632 56.400 -0.108 0.000 0.786 113 E CB 2.288 31.950 29.700 -0.063 0.000 1.191 113 E HN 0.657 nan 8.360 nan 0.000 0.411 114 L N -1.242 119.858 121.223 -0.205 0.000 2.409 114 L HA 0.662 5.002 4.340 0.000 0.000 0.255 114 L C -0.798 176.022 176.870 -0.083 0.000 1.027 114 L CA -0.857 53.852 54.840 -0.217 0.000 0.834 114 L CB 1.851 43.538 42.059 -0.620 0.000 1.426 114 L HN 0.468 nan 8.230 nan 0.000 0.411 115 E N 0.608 120.804 120.200 -0.007 0.000 2.248 115 E HA 0.732 5.082 4.350 0.000 0.000 0.267 115 E C -1.490 175.178 176.600 0.114 0.000 0.877 115 E CA -0.954 55.471 56.400 0.042 0.000 0.759 115 E CB 2.498 32.255 29.700 0.095 0.000 1.182 115 E HN 0.757 nan 8.360 nan 0.000 0.418 116 V N 0.845 120.719 119.914 -0.067 0.000 3.046 116 V HA 0.687 4.807 4.120 0.000 0.000 0.316 116 V C -0.728 175.257 176.094 -0.183 0.000 1.104 116 V CA -0.744 61.499 62.300 -0.095 0.000 1.006 116 V CB 1.512 33.221 31.823 -0.191 0.000 1.058 116 V HN 0.834 nan 8.190 nan 0.000 0.440 117 Q N 1.099 120.935 119.800 0.059 0.000 2.565 117 Q HA 0.510 4.850 4.340 0.000 0.000 0.294 117 Q C 0.587 176.831 176.000 0.407 0.000 1.005 117 Q CA -0.900 55.043 55.803 0.233 0.000 0.771 117 Q CB 2.110 30.810 28.738 -0.063 0.000 1.486 117 Q HN 0.739 nan 8.270 nan 0.000 0.422 118 R N 0.568 121.254 120.500 0.310 0.000 2.133 118 R HA -0.156 4.184 4.340 0.000 0.000 0.247 118 R C 1.524 177.831 176.300 0.012 0.000 1.151 118 R CA 1.862 58.018 56.100 0.094 0.000 0.971 118 R CB -0.376 29.926 30.300 0.004 0.000 0.866 118 R HN 0.548 nan 8.270 nan 0.000 0.447 119 R N -0.184 120.299 120.500 -0.027 0.000 2.236 119 R HA 0.026 4.366 4.340 0.000 0.000 0.208 119 R C -0.030 175.971 176.300 -0.498 0.000 1.036 119 R CA 0.835 56.794 56.100 -0.235 0.000 1.001 119 R CB 0.123 30.275 30.300 -0.247 0.000 0.896 119 R HN 0.463 nan 8.270 nan 0.000 0.464 120 H N -1.237 117.859 119.070 0.042 0.000 2.651 120 H HA 0.108 4.664 4.556 0.000 0.000 0.252 120 H C -0.023 175.353 175.328 0.080 0.000 1.365 120 H CA -0.356 55.725 56.048 0.056 0.000 1.539 120 H CB 1.192 31.002 29.762 0.080 0.000 1.621 120 H HN -0.000 nan 8.280 nan 0.000 0.526 121 S N 1.173 116.965 115.700 0.153 0.000 2.557 121 S HA 0.226 4.696 4.470 0.000 0.000 0.223 121 S C 0.336 174.979 174.600 0.072 0.000 0.969 121 S CA -0.415 57.922 58.200 0.228 0.000 0.927 121 S CB 0.245 63.600 63.200 0.259 0.000 0.806 121 S HN 0.289 nan 8.310 nan 0.000 0.489 122 L N 1.549 122.724 121.223 -0.081 0.000 2.360 122 L HA 0.704 5.044 4.340 0.000 0.000 0.271 122 L C -0.690 176.030 176.870 -0.250 0.000 1.057 122 L CA -1.058 53.640 54.840 -0.236 0.000 0.803 122 L CB 1.689 43.466 42.059 -0.470 0.000 1.207 122 L HN -0.020 nan 8.230 nan 0.000 0.445 123 V N 0.939 120.813 119.914 -0.067 0.000 2.588 123 V HA 0.541 4.661 4.120 0.000 0.000 0.304 123 V C -0.419 175.879 176.094 0.340 0.000 1.042 123 V CA -0.336 62.082 62.300 0.197 0.000 0.877 123 V CB 2.046 33.983 31.823 0.191 0.000 0.996 123 V HN 0.846 nan 8.190 nan 0.000 0.425 124 S N 4.099 120.113 115.700 0.524 0.000 2.569 124 S HA 0.959 5.429 4.470 0.000 0.000 0.280 124 S C -1.059 173.813 174.600 0.452 0.000 1.111 124 S CA -0.586 57.864 58.200 0.417 0.000 0.887 124 S CB 2.083 65.499 63.200 0.359 0.000 1.095 124 S HN 0.852 nan 8.310 nan 0.000 0.476 125 F N -0.691 119.451 119.950 0.320 0.000 2.741 125 F HA 0.858 5.385 4.527 0.000 0.000 0.311 125 F C -2.058 173.869 175.800 0.211 0.000 1.149 125 F CA -0.986 57.113 58.000 0.164 0.000 0.930 125 F CB 0.607 39.709 39.000 0.171 0.000 1.312 125 F HN 0.371 nan 8.300 nan 0.000 0.450 126 V N 1.761 121.841 119.914 0.277 0.000 2.925 126 V HA 0.809 4.929 4.120 0.000 0.000 0.311 126 V C -1.263 175.069 176.094 0.397 0.000 1.104 126 V CA -0.873 61.520 62.300 0.156 0.000 0.954 126 V CB 2.114 33.885 31.823 -0.086 0.000 1.022 126 V HN 0.853 nan 8.190 nan 0.000 0.427 127 V N 3.383 123.493 119.914 0.326 0.000 2.623 127 V HA 0.518 4.638 4.120 0.000 0.000 0.304 127 V C -0.130 176.137 176.094 0.289 0.000 1.054 127 V CA -0.777 61.669 62.300 0.242 0.000 0.882 127 V CB 1.873 33.625 31.823 -0.118 0.000 1.002 127 V HN 0.911 nan 8.190 nan 0.000 0.424 128 R N 4.343 124.884 120.500 0.068 0.000 2.441 128 R HA 0.547 4.887 4.340 0.000 0.000 0.284 128 R C -0.729 175.668 176.300 0.162 0.000 1.070 128 R CA -0.477 55.636 56.100 0.022 0.000 1.047 128 R CB 0.747 30.838 30.300 -0.348 0.000 1.016 128 R HN 0.706 nan 8.270 nan 0.000 0.477 129 I N 4.850 125.485 120.570 0.108 0.000 2.396 129 I HA 0.114 4.284 4.170 0.000 0.000 0.289 129 I C -0.483 175.586 176.117 -0.080 0.000 1.056 129 I CA -0.482 60.732 61.300 -0.142 0.000 1.365 129 I CB 1.494 39.415 38.000 -0.132 0.000 1.407 129 I HN 0.326 nan 8.210 nan 0.000 0.509 130 V N 9.091 128.961 119.914 -0.072 0.000 2.409 130 V HA 0.412 4.532 4.120 0.000 0.000 0.291 130 V C -2.095 174.001 176.094 0.003 0.000 1.020 130 V CA -1.554 60.728 62.300 -0.030 0.000 0.848 130 V CB 1.663 33.459 31.823 -0.046 0.000 0.990 130 V HN 0.594 nan 8.190 nan 0.000 0.430 131 P HA 0.572 nan 4.420 nan 0.000 0.285 131 P C -0.873 176.431 177.300 0.006 0.000 1.269 131 P CA -0.392 62.682 63.100 -0.043 0.000 0.844 131 P CB 2.072 33.729 31.700 -0.072 0.000 1.094 132 S N -0.107 115.503 115.700 -0.150 0.000 2.578 132 S HA 0.399 4.869 4.470 0.000 0.000 0.272 132 S C -2.641 171.607 174.600 -0.587 0.000 1.145 132 S CA -0.991 56.946 58.200 -0.438 0.000 0.835 132 S CB 1.041 64.061 63.200 -0.300 0.000 1.104 132 S HN 0.091 nan 8.310 nan 0.000 0.458 133 P HA 0.035 nan 4.420 nan 0.000 0.214 133 P C -0.023 177.044 177.300 -0.390 0.000 1.162 133 P CA 2.034 64.778 63.100 -0.592 0.000 0.879 133 P CB -0.092 31.240 31.700 -0.612 0.000 0.786 134 D N -5.069 115.063 120.400 -0.446 0.000 3.719 134 D HA 0.011 4.651 4.640 0.000 0.000 0.292 134 D C -1.194 175.285 176.300 0.299 0.000 1.511 134 D CA -0.424 53.560 54.000 -0.028 0.000 0.760 134 D CB -1.083 39.763 40.800 0.076 0.000 1.333 134 D HN 0.031 nan 8.370 nan 0.000 0.684 135 W N 1.462 122.830 121.300 0.114 0.000 2.512 135 W HA 0.703 5.363 4.660 0.000 0.000 0.335 135 W C 0.140 176.759 176.519 0.166 0.000 1.088 135 W CA -1.369 56.031 57.345 0.092 0.000 1.236 135 W CB 0.450 29.941 29.460 0.053 0.000 1.307 135 W HN 0.007 nan 8.180 nan 0.000 0.567 136 F N -0.250 119.818 119.950 0.197 0.000 2.779 136 F HA 0.775 5.302 4.527 0.000 0.000 0.316 136 F C -0.996 174.871 175.800 0.112 0.000 1.164 136 F CA -1.674 56.389 58.000 0.105 0.000 0.924 136 F CB 0.544 39.518 39.000 -0.043 0.000 1.348 136 F HN 0.219 nan 8.300 nan 0.000 0.467 137 V N -1.119 118.982 119.914 0.312 0.000 3.126 137 V HA 1.118 5.238 4.120 0.000 0.000 0.314 137 V C -0.330 175.870 176.094 0.176 0.000 1.138 137 V CA -0.306 62.116 62.300 0.203 0.000 1.034 137 V CB 0.950 32.984 31.823 0.351 0.000 1.075 137 V HN 2.041 nan 8.190 nan 0.000 0.442 138 G N -0.236 108.584 108.800 0.035 0.000 2.315 138 G HA2 0.528 4.488 3.960 0.000 0.000 0.294 138 G HA3 0.528 4.488 3.960 0.000 0.000 0.294 138 G C -2.016 172.814 174.900 -0.117 0.000 1.300 138 G CA 0.031 44.946 45.100 -0.309 0.000 0.843 138 G HN 1.367 nan 8.290 nan 0.000 0.527 139 V N 0.617 120.314 119.914 -0.363 0.000 2.709 139 V HA 0.616 4.736 4.120 0.000 0.000 0.308 139 V C -1.311 174.760 176.094 -0.039 0.000 1.062 139 V CA -0.494 61.758 62.300 -0.080 0.000 0.901 139 V CB 1.958 33.733 31.823 -0.081 0.000 1.003 139 V HN 0.885 nan 8.190 nan 0.000 0.425 140 D N 2.689 122.896 120.400 -0.322 0.000 2.441 140 D HA 0.413 5.053 4.640 0.000 0.000 0.231 140 D C 0.167 176.324 176.300 -0.240 0.000 1.073 140 D CA -0.103 53.549 54.000 -0.580 0.000 0.850 140 D CB 1.063 41.137 40.800 -1.210 0.000 1.062 140 D HN 0.554 nan 8.370 nan 0.000 0.524 141 S N 1.964 117.643 115.700 -0.036 0.000 3.711 141 S HA -0.237 4.233 4.470 0.000 0.000 0.374 141 S C 0.027 174.613 174.600 -0.023 0.000 0.969 141 S CA -0.075 58.134 58.200 0.015 0.000 1.198 141 S CB -1.575 61.626 63.200 0.001 0.000 0.903 141 S HN 0.636 nan 8.310 nan 0.000 0.493 142 L N 2.204 123.433 121.223 0.010 0.000 2.361 142 L HA 0.473 4.813 4.340 0.000 0.000 0.278 142 L C 0.128 176.992 176.870 -0.009 0.000 1.113 142 L CA 0.158 55.007 54.840 0.015 0.000 0.849 142 L CB 0.686 42.782 42.059 0.062 0.000 1.155 142 L HN 0.240 nan 8.230 nan 0.000 0.452 143 D N 4.457 124.853 120.400 -0.007 0.000 2.339 143 D HA 0.136 4.776 4.640 0.000 0.000 0.241 143 D C 0.810 177.129 176.300 0.031 0.000 1.183 143 D CA 0.057 54.057 54.000 0.001 0.000 0.859 143 D CB 0.859 41.656 40.800 -0.005 0.000 1.067 143 D HN 0.657 nan 8.370 nan 0.000 0.484 144 L N 2.433 123.693 121.223 0.062 0.000 2.509 144 L HA 0.109 4.450 4.340 0.000 0.000 0.222 144 L C 1.207 178.279 176.870 0.338 0.000 1.123 144 L CA -0.051 54.856 54.840 0.112 0.000 0.856 144 L CB 0.212 42.183 42.059 -0.147 0.000 0.985 144 L HN 0.393 nan 8.230 nan 0.000 0.456 145 c N 0.419 119.148 118.600 0.215 0.000 2.405 145 c HA 0.359 4.929 4.570 0.000 0.000 0.365 145 c C 0.065 174.098 174.090 -0.094 0.000 1.233 145 c CA -0.419 55.852 56.329 -0.096 0.000 2.230 145 c CB 0.695 42.990 42.510 -0.359 0.000 2.443 145 c HN 0.349 nan 8.230 nan 0.000 0.556 146 D N 2.185 122.490 120.400 -0.158 0.000 2.405 146 D HA 0.483 5.123 4.640 0.000 0.000 0.264 146 D C 0.611 176.826 176.300 -0.142 0.000 1.240 146 D CA 1.056 54.997 54.000 -0.099 0.000 0.893 146 D CB 0.371 41.151 40.800 -0.033 0.000 1.198 146 D HN 1.238 nan 8.370 nan 0.000 0.514 147 G N 4.141 112.848 108.800 -0.154 0.000 2.595 147 G HA2 -0.357 3.603 3.960 0.000 0.000 0.297 147 G HA3 -0.357 3.603 3.960 0.000 0.000 0.297 147 G C 0.623 175.395 174.900 -0.213 0.000 1.181 147 G CA 0.666 45.678 45.100 -0.148 0.000 0.963 147 G HN 0.586 nan 8.290 nan 0.000 0.541 148 D N 0.985 121.273 120.400 -0.187 0.000 2.395 148 D HA 0.355 4.995 4.640 0.000 0.000 0.213 148 D C 1.086 177.232 176.300 -0.257 0.000 1.110 148 D CA 0.110 53.982 54.000 -0.214 0.000 0.835 148 D CB 0.162 40.886 40.800 -0.127 0.000 0.965 148 D HN 0.689 nan 8.370 nan 0.000 0.505 149 R N -0.599 119.750 120.500 -0.252 0.000 2.732 149 R HA 0.561 4.902 4.340 0.000 0.000 0.278 149 R C -1.038 175.111 176.300 -0.251 0.000 0.976 149 R CA -0.802 55.187 56.100 -0.185 0.000 0.963 149 R CB 1.428 31.692 30.300 -0.059 0.000 1.150 149 R HN 0.055 nan 8.270 nan 0.000 0.478 150 W N 1.319 122.650 121.300 0.052 0.000 2.438 150 W HA 0.407 5.067 4.660 0.000 0.000 0.324 150 W C 0.341 176.932 176.519 0.121 0.000 1.119 150 W CA -0.717 56.693 57.345 0.109 0.000 1.221 150 W CB 1.047 30.583 29.460 0.126 0.000 1.253 150 W HN 0.205 nan 8.180 nan 0.000 0.555 151 R N 2.224 122.993 120.500 0.450 0.000 2.537 151 R HA -0.016 4.324 4.340 0.000 0.000 0.280 151 R C 1.095 177.593 176.300 0.329 0.000 1.058 151 R CA -0.260 56.019 56.100 0.299 0.000 1.057 151 R CB 0.734 31.175 30.300 0.234 0.000 0.973 151 R HN 0.491 nan 8.270 nan 0.000 0.438 152 E N 2.026 122.342 120.200 0.194 0.000 2.106 152 E HA -0.147 4.203 4.350 0.000 0.000 0.192 152 E C 0.247 176.942 176.600 0.158 0.000 0.984 152 E CA 1.272 57.750 56.400 0.130 0.000 0.806 152 E CB 0.163 29.908 29.700 0.075 0.000 0.750 152 E HN 0.659 nan 8.360 nan 0.000 0.458 153 Q N -1.671 118.234 119.800 0.174 0.000 2.578 153 Q HA 0.692 5.032 4.340 0.000 0.000 0.284 153 Q C -1.664 174.415 176.000 0.132 0.000 0.960 153 Q CA -0.985 54.914 55.803 0.160 0.000 0.809 153 Q CB 1.942 30.739 28.738 0.099 0.000 1.462 153 Q HN -0.057 nan 8.270 nan 0.000 0.392 154 A N 0.434 123.321 122.820 0.112 0.000 2.465 154 A HA 0.871 5.191 4.320 0.000 0.000 0.292 154 A C -1.613 176.022 177.584 0.085 0.000 1.041 154 A CA -0.025 52.065 52.037 0.088 0.000 0.718 154 A CB 1.778 20.822 19.000 0.073 0.000 1.266 154 A HN 1.105 nan 8.150 nan 0.000 0.403 155 A N 2.168 125.035 122.820 0.080 0.000 2.393 155 A HA 0.859 5.179 4.320 0.000 0.000 0.306 155 A C -1.183 176.454 177.584 0.089 0.000 1.050 155 A CA -0.382 51.702 52.037 0.079 0.000 0.724 155 A CB 1.013 20.048 19.000 0.058 0.000 1.248 155 A HN 0.973 nan 8.150 nan 0.000 0.424 156 L N 1.828 123.114 121.223 0.105 0.000 2.422 156 L HA 0.416 4.756 4.340 0.000 0.000 0.264 156 L C -1.124 175.803 176.870 0.095 0.000 0.984 156 L CA -0.998 53.913 54.840 0.119 0.000 0.819 156 L CB 2.385 44.539 42.059 0.158 0.000 1.330 156 L HN 0.635 nan 8.230 nan 0.000 0.410 157 D N 3.158 123.608 120.400 0.084 0.000 2.256 157 D HA 0.501 5.141 4.640 0.000 0.000 0.250 157 D C -0.470 175.803 176.300 -0.045 0.000 1.093 157 D CA -0.001 53.990 54.000 -0.015 0.000 0.882 157 D CB 2.006 42.801 40.800 -0.009 0.000 1.185 157 D HN 0.209 nan 8.370 nan 0.000 0.437 158 L N 2.093 123.210 121.223 -0.175 0.000 2.334 158 L HA 0.444 4.784 4.340 0.000 0.000 0.276 158 L C -0.741 175.898 176.870 -0.385 0.000 1.014 158 L CA -0.910 53.883 54.840 -0.078 0.000 0.815 158 L CB 0.946 43.069 42.059 0.106 0.000 1.268 158 L HN 0.289 nan 8.230 nan 0.000 0.428 159 Y N 1.271 121.641 120.300 0.116 0.000 2.562 159 Y HA 0.470 5.020 4.550 0.000 0.000 0.343 159 Y C -2.164 173.643 175.900 -0.154 0.000 1.025 159 Y CA -2.419 55.653 58.100 -0.046 0.000 1.082 159 Y CB 1.562 39.954 38.460 -0.114 0.000 1.264 159 Y HN 0.366 nan 8.280 nan 0.000 0.478 160 P HA 0.090 nan 4.420 nan 0.000 0.271 160 P C -1.490 175.430 177.300 -0.633 0.000 1.216 160 P CA 0.321 63.143 63.100 -0.463 0.000 0.776 160 P CB 0.887 32.033 31.700 -0.924 0.000 0.881 161 Y N -0.205 119.717 120.300 -0.631 0.000 2.536 161 Y HA 0.331 4.881 4.550 0.000 0.000 0.347 161 Y C 0.510 176.053 175.900 -0.595 0.000 1.000 161 Y CA -0.453 57.218 58.100 -0.716 0.000 1.051 161 Y CB 2.006 39.762 38.460 -1.173 0.000 1.259 161 Y HN 0.301 nan 8.280 nan 0.000 0.468 162 D N 1.108 121.426 120.400 -0.136 0.000 2.308 162 D HA 0.362 5.002 4.640 0.000 0.000 0.242 162 D C 0.220 176.701 176.300 0.302 0.000 1.059 162 D CA -0.030 54.053 54.000 0.138 0.000 0.830 162 D CB 2.166 43.011 40.800 0.076 0.000 1.161 162 D HN 0.785 nan 8.370 nan 0.000 0.494 163 A N 2.575 125.665 122.820 0.451 0.000 2.067 163 A HA 0.159 4.479 4.320 0.000 0.000 0.219 163 A C 1.610 179.347 177.584 0.255 0.000 1.158 163 A CA 1.322 53.607 52.037 0.413 0.000 0.661 163 A CB -0.417 18.767 19.000 0.306 0.000 0.801 163 A HN 1.011 nan 8.150 nan 0.000 0.452 164 G N -1.872 107.059 108.800 0.219 0.000 2.136 164 G HA2 -0.295 3.665 3.960 0.000 0.000 0.242 164 G HA3 -0.295 3.665 3.960 0.000 0.000 0.242 164 G C 0.836 175.822 174.900 0.144 0.000 0.989 164 G CA 1.499 46.698 45.100 0.166 0.000 0.682 164 G HN 1.377 nan 8.290 nan 0.000 0.522 165 T N -4.170 110.460 114.554 0.126 0.000 2.969 165 T HA 0.360 4.710 4.350 0.000 0.000 0.250 165 T C 0.372 175.091 174.700 0.032 0.000 1.021 165 T CA 0.887 63.033 62.100 0.076 0.000 1.003 165 T CB 0.988 69.895 68.868 0.064 0.000 1.040 165 T HN 0.318 nan 8.240 nan 0.000 0.492 166 D N 0.524 120.948 120.400 0.041 0.000 2.787 166 D HA 0.382 5.022 4.640 0.000 0.000 0.246 166 D C -0.310 176.008 176.300 0.030 0.000 1.150 166 D CA -0.419 53.583 54.000 0.004 0.000 0.864 166 D CB 2.493 43.268 40.800 -0.043 0.000 1.481 166 D HN 0.022 nan 8.370 nan 0.000 0.509 167 S N 1.450 117.175 115.700 0.042 0.000 2.634 167 S HA 0.230 4.700 4.470 0.000 0.000 0.221 167 S C 0.980 175.402 174.600 -0.296 0.000 0.952 167 S CA -0.505 57.685 58.200 -0.016 0.000 0.930 167 S CB 0.263 63.518 63.200 0.091 0.000 0.780 167 S HN 0.582 nan 8.310 nan 0.000 0.498 168 G N 0.357 109.024 108.800 -0.223 0.000 2.414 168 G HA2 0.229 4.189 3.960 0.000 0.000 0.236 168 G HA3 0.229 4.189 3.960 0.000 0.000 0.236 168 G C 0.082 174.803 174.900 -0.299 0.000 1.293 168 G CA -0.203 44.687 45.100 -0.350 0.000 0.869 168 G HN 0.311 nan 8.290 nan 0.000 0.556 169 F N 0.284 120.181 119.950 -0.088 0.000 2.619 169 F HA 0.193 4.720 4.527 0.000 0.000 0.293 169 F C 1.953 177.767 175.800 0.023 0.000 1.119 169 F CA 0.617 58.563 58.000 -0.090 0.000 1.445 169 F CB -0.053 38.647 39.000 -0.500 0.000 1.119 169 F HN 0.549 nan 8.300 nan 0.000 0.573 170 T N -4.323 110.275 114.554 0.073 0.000 2.916 170 T HA 0.346 4.696 4.350 0.000 0.000 0.292 170 T C 0.798 175.368 174.700 -0.216 0.000 1.064 170 T CA -0.582 61.509 62.100 -0.014 0.000 1.011 170 T CB 0.948 69.817 68.868 0.002 0.000 1.152 170 T HN -0.130 nan 8.240 nan 0.000 0.510 171 F N 1.514 121.442 119.950 -0.038 0.000 2.087 171 F HA -0.082 4.446 4.527 0.000 0.000 0.299 171 F C 2.818 178.495 175.800 -0.204 0.000 1.100 171 F CA 2.111 60.014 58.000 -0.162 0.000 1.226 171 F CB -0.761 38.255 39.000 0.027 0.000 0.983 171 F HN 0.755 nan 8.300 nan 0.000 0.479 172 S N -1.600 114.148 115.700 0.080 0.000 2.597 172 S HA 0.175 4.646 4.470 0.000 0.000 0.224 172 S C 0.560 175.128 174.600 -0.053 0.000 0.955 172 S CA -0.458 57.739 58.200 -0.005 0.000 0.933 172 S CB -0.619 62.594 63.200 0.022 0.000 0.788 172 S HN 0.047 nan 8.310 nan 0.000 0.488 173 S N 4.136 119.778 115.700 -0.095 0.000 2.560 173 S HA 0.320 4.790 4.470 0.000 0.000 0.284 173 S C -2.108 172.428 174.600 -0.106 0.000 1.327 173 S CA -0.531 57.607 58.200 -0.104 0.000 1.055 173 S CB 0.240 63.350 63.200 -0.150 0.000 0.868 173 S HN 0.380 nan 8.310 nan 0.000 0.506 174 P HA 0.164 nan 4.420 nan 0.000 0.274 174 P C -0.228 177.048 177.300 -0.039 0.000 1.246 174 P CA -0.504 62.565 63.100 -0.052 0.000 0.795 174 P CB 0.382 32.066 31.700 -0.028 0.000 1.006 175 N N 0.555 119.241 118.700 -0.023 0.000 2.407 175 N HA 0.147 4.887 4.740 0.000 0.000 0.250 175 N C -0.921 174.652 175.510 0.104 0.000 1.236 175 N CA 0.486 53.535 53.050 -0.002 0.000 0.879 175 N CB 0.041 38.516 38.487 -0.021 0.000 1.088 175 N HN 0.330 nan 8.380 nan 0.000 0.450 176 F N 1.440 121.324 119.950 -0.110 0.000 3.055 176 F HA 0.339 4.866 4.527 0.000 0.000 0.358 176 F C -0.746 175.001 175.800 -0.089 0.000 1.262 176 F CA -0.733 57.205 58.000 -0.103 0.000 1.172 176 F CB 0.426 39.340 39.000 -0.144 0.000 1.503 176 F HN 0.470 nan 8.300 nan 0.000 0.621 177 A N 3.338 125.900 122.820 -0.430 0.000 2.498 177 A HA 0.450 4.770 4.320 0.000 0.000 0.239 177 A C 0.204 177.595 177.584 -0.321 0.000 1.068 177 A CA 0.222 52.074 52.037 -0.307 0.000 0.766 177 A CB -0.022 18.821 19.000 -0.260 0.000 1.003 177 A HN 0.675 nan 8.150 nan 0.000 0.497 178 T N 3.471 117.951 114.554 -0.124 0.000 2.739 178 T HA 0.469 4.819 4.350 0.000 0.000 0.298 178 T C -0.154 174.517 174.700 -0.048 0.000 0.929 178 T CA 0.503 62.576 62.100 -0.045 0.000 1.014 178 T CB -0.559 68.330 68.868 0.035 0.000 0.914 178 T HN 0.400 nan 8.240 nan 0.000 0.509 179 I N 6.188 126.720 120.570 -0.063 0.000 2.439 179 I HA 0.334 4.504 4.170 0.000 0.000 0.285 179 I C -1.582 174.534 176.117 -0.001 0.000 1.021 179 I CA -2.034 59.239 61.300 -0.044 0.000 1.091 179 I CB 1.836 39.782 38.000 -0.090 0.000 1.242 179 I HN 0.458 nan 8.210 nan 0.000 0.439 180 P HA 0.162 nan 4.420 nan 0.000 0.276 180 P C -0.721 176.617 177.300 0.062 0.000 1.252 180 P CA -0.583 62.533 63.100 0.026 0.000 0.802 180 P CB 0.910 32.631 31.700 0.034 0.000 1.035 181 Q N 0.629 120.473 119.800 0.072 0.000 2.349 181 Q HA 0.033 4.373 4.340 0.000 0.000 0.287 181 Q C -0.461 175.706 176.000 0.278 0.000 1.044 181 Q CA 0.286 56.175 55.803 0.145 0.000 0.918 181 Q CB 0.370 29.187 28.738 0.132 0.000 1.242 181 Q HN 0.335 nan 8.270 nan 0.000 0.405 182 D N 1.216 121.751 120.400 0.225 0.000 2.440 182 D HA 0.298 4.938 4.640 0.000 0.000 0.258 182 D C -0.229 176.103 176.300 0.054 0.000 1.092 182 D CA -0.235 53.859 54.000 0.156 0.000 1.016 182 D CB 1.330 42.187 40.800 0.096 0.000 1.141 182 D HN 0.684 nan 8.370 nan 0.000 0.552 183 T N -2.831 111.608 114.554 -0.191 0.000 2.849 183 T HA 0.426 4.776 4.350 0.000 0.000 0.276 183 T C 0.438 175.126 174.700 -0.020 0.000 0.971 183 T CA -0.814 61.096 62.100 -0.317 0.000 0.949 183 T CB 0.439 69.019 68.868 -0.479 0.000 1.093 183 T HN 0.041 nan 8.240 nan 0.000 0.545 184 V N 2.330 122.284 119.914 0.067 0.000 2.655 184 V HA 0.442 4.562 4.120 0.000 0.000 0.300 184 V C 0.931 177.144 176.094 0.198 0.000 1.044 184 V CA 0.042 62.476 62.300 0.223 0.000 1.095 184 V CB 0.311 32.365 31.823 0.385 0.000 0.952 184 V HN 1.258 nan 8.190 nan 0.000 0.485 185 T N 1.282 115.952 114.554 0.194 0.000 2.909 185 T HA 0.534 4.884 4.350 0.000 0.000 0.299 185 T C -0.656 174.054 174.700 0.017 0.000 1.073 185 T CA -0.836 61.332 62.100 0.113 0.000 0.999 185 T CB 1.931 70.816 68.868 0.028 0.000 1.098 185 T HN 0.719 nan 8.240 nan 0.000 0.477 186 E N 1.525 121.638 120.200 -0.146 0.000 2.366 186 E HA 0.414 4.764 4.350 0.000 0.000 0.266 186 E C -0.789 175.535 176.600 -0.460 0.000 1.051 186 E CA -0.726 55.277 56.400 -0.661 0.000 0.884 186 E CB 0.633 29.967 29.700 -0.610 0.000 1.006 186 E HN 0.601 nan 8.360 nan 0.000 0.417 187 I N 3.985 124.210 120.570 -0.575 0.000 2.321 187 I HA 0.185 4.355 4.170 0.000 0.000 0.291 187 I C 0.396 176.302 176.117 -0.351 0.000 0.998 187 I CA -0.341 60.695 61.300 -0.439 0.000 1.227 187 I CB 1.454 39.088 38.000 -0.610 0.000 1.368 187 I HN 0.579 nan 8.210 nan 0.000 0.466 188 T N 0.398 114.836 114.554 -0.194 0.000 2.910 188 T HA 0.238 4.588 4.350 0.000 0.000 0.287 188 T C 1.026 175.754 174.700 0.047 0.000 1.050 188 T CA -0.275 61.761 62.100 -0.106 0.000 1.011 188 T CB 1.627 70.432 68.868 -0.104 0.000 1.195 188 T HN 0.556 nan 8.240 nan 0.000 0.540 189 S N 0.182 115.941 115.700 0.099 0.000 2.474 189 S HA -0.083 4.387 4.470 0.000 0.000 0.235 189 S C 1.786 176.550 174.600 0.274 0.000 0.997 189 S CA 1.039 59.377 58.200 0.230 0.000 0.949 189 S CB -0.855 62.440 63.200 0.159 0.000 0.766 189 S HN 1.000 nan 8.310 nan 0.000 0.517 190 S N -0.642 115.173 115.700 0.191 0.000 2.512 190 S HA 0.426 4.896 4.470 0.000 0.000 0.216 190 S C 0.369 175.049 174.600 0.134 0.000 1.006 190 S CA -0.010 58.330 58.200 0.234 0.000 0.915 190 S CB 0.260 63.534 63.200 0.123 0.000 0.824 190 S HN 0.400 nan 8.310 nan 0.000 0.497 191 S N 2.512 118.245 115.700 0.054 0.000 2.562 191 S HA 0.550 5.020 4.470 0.000 0.000 0.274 191 S C -3.117 171.447 174.600 -0.061 0.000 1.160 191 S CA -1.210 56.965 58.200 -0.041 0.000 0.933 191 S CB 1.630 64.803 63.200 -0.045 0.000 1.100 191 S HN 0.113 nan 8.310 nan 0.000 0.468 192 P HA 0.165 nan 4.420 nan 0.000 0.271 192 P C -0.108 177.030 177.300 -0.270 0.000 1.238 192 P CA -0.190 62.846 63.100 -0.106 0.000 0.794 192 P CB 0.456 32.140 31.700 -0.027 0.000 0.959 193 S N -2.338 113.100 115.700 -0.436 0.000 2.741 193 S HA 0.053 4.523 4.470 0.000 0.000 0.247 193 S C 0.582 174.672 174.600 -0.849 0.000 1.050 193 S CA -0.493 57.063 58.200 -1.072 0.000 1.025 193 S CB -0.846 61.879 63.200 -0.792 0.000 0.897 193 S HN 0.573 nan 8.310 nan 0.000 0.508 194 H N 2.932 121.662 119.070 -0.567 0.000 2.848 194 H HA 0.209 4.765 4.556 0.000 0.000 0.341 194 H C -1.988 173.164 175.328 -0.293 0.000 1.060 194 H CA -0.834 54.929 56.048 -0.474 0.000 1.444 194 H CB 1.147 30.498 29.762 -0.684 0.000 1.446 194 H HN 0.002 nan 8.280 nan 0.000 0.583 195 P HA -0.180 nan 4.420 nan 0.000 0.218 195 P C 0.602 178.027 177.300 0.209 0.000 1.154 195 P CA 2.663 65.779 63.100 0.027 0.000 0.872 195 P CB 0.096 31.704 31.700 -0.153 0.000 0.790 196 A N -2.573 120.494 122.820 0.411 0.000 2.308 196 A HA 0.055 4.375 4.320 0.000 0.000 0.217 196 A C 0.799 178.426 177.584 0.072 0.000 1.216 196 A CA -0.123 52.032 52.037 0.196 0.000 0.864 196 A CB -0.831 18.264 19.000 0.159 0.000 0.902 196 A HN 0.092 nan 8.150 nan 0.000 0.499 197 N N 1.057 119.810 118.700 0.088 0.000 2.365 197 N HA -0.005 4.735 4.740 0.000 0.000 0.265 197 N C 0.995 176.476 175.510 -0.050 0.000 1.288 197 N CA 0.346 53.407 53.050 0.018 0.000 0.869 197 N CB 0.831 39.332 38.487 0.024 0.000 1.071 197 N HN 0.279 nan 8.380 nan 0.000 0.480 198 S N 2.070 117.644 115.700 -0.209 0.000 2.420 198 S HA -0.128 4.342 4.470 0.000 0.000 0.237 198 S C 0.976 175.266 174.600 -0.517 0.000 1.023 198 S CA 1.180 59.068 58.200 -0.519 0.000 0.991 198 S CB -0.103 62.321 63.200 -1.293 0.000 0.792 198 S HN 0.535 nan 8.310 nan 0.000 0.488 199 F N -0.450 119.429 119.950 -0.120 0.000 2.639 199 F HA 0.334 4.861 4.527 0.000 0.000 0.302 199 F C 0.365 176.302 175.800 0.229 0.000 1.097 199 F CA -1.188 56.901 58.000 0.147 0.000 1.294 199 F CB -0.137 38.856 39.000 -0.013 0.000 1.027 199 F HN 0.169 nan 8.300 nan 0.000 0.550 200 Y N 0.898 121.200 120.300 0.002 0.000 2.539 200 Y HA 0.204 4.754 4.550 0.000 0.000 0.352 200 Y C -1.050 174.771 175.900 -0.132 0.000 1.004 200 Y CA -0.413 57.681 58.100 -0.010 0.000 1.278 200 Y CB -0.148 38.279 38.460 -0.055 0.000 1.136 200 Y HN 0.044 nan 8.280 nan 0.000 0.528 201 Y N 8.606 128.836 120.300 -0.118 0.000 2.787 201 Y HA 0.246 4.796 4.550 0.000 0.000 0.352 201 Y C -1.712 174.030 175.900 -0.262 0.000 1.027 201 Y CA -2.548 55.429 58.100 -0.205 0.000 1.219 201 Y CB 0.660 39.103 38.460 -0.029 0.000 1.110 201 Y HN 0.569 nan 8.280 nan 0.000 0.614 202 P HA -0.219 nan 4.420 nan 0.000 0.218 202 P C 0.828 178.092 177.300 -0.060 0.000 1.146 202 P CA 1.523 64.485 63.100 -0.231 0.000 0.813 202 P CB 0.429 31.914 31.700 -0.358 0.000 0.778 203 R N -1.181 119.294 120.500 -0.042 0.000 2.246 203 R HA 0.203 4.543 4.340 0.000 0.000 0.199 203 R C 1.128 177.432 176.300 0.006 0.000 0.984 203 R CA -0.010 56.085 56.100 -0.008 0.000 1.015 203 R CB -0.199 30.098 30.300 -0.005 0.000 0.930 203 R HN 0.251 nan 8.270 nan 0.000 0.475 204 L N 0.508 121.744 121.223 0.022 0.000 2.375 204 L HA 0.212 4.552 4.340 0.000 0.000 0.271 204 L C 1.757 178.630 176.870 0.005 0.000 1.107 204 L CA -0.241 54.599 54.840 0.000 0.000 0.806 204 L CB 0.958 43.001 42.059 -0.027 0.000 1.146 204 L HN 0.066 nan 8.230 nan 0.000 0.447 205 K N 2.329 122.723 120.400 -0.009 0.000 2.097 205 K HA 0.370 4.690 4.320 0.000 0.000 0.205 205 K C 0.684 177.275 176.600 -0.015 0.000 1.050 205 K CA 1.420 57.702 56.287 -0.009 0.000 0.938 205 K CB -0.179 32.313 32.500 -0.014 0.000 0.718 205 K HN 0.844 nan 8.250 nan 0.000 0.442 206 A N -1.420 121.387 122.820 -0.021 0.000 2.601 206 A HA 0.639 4.959 4.320 0.000 0.000 0.291 206 A C -1.111 176.463 177.584 -0.016 0.000 1.075 206 A CA -0.739 51.280 52.037 -0.029 0.000 0.671 206 A CB 0.601 19.562 19.000 -0.064 0.000 1.277 206 A HN 0.232 nan 8.150 nan 0.000 0.417 207 L N 1.122 122.360 121.223 0.024 0.000 2.436 207 L HA 0.379 4.719 4.340 0.000 0.000 0.265 207 L C -1.992 174.967 176.870 0.148 0.000 1.168 207 L CA -1.557 53.320 54.840 0.062 0.000 0.815 207 L CB 0.513 42.704 42.059 0.220 0.000 1.109 207 L HN 0.473 nan 8.230 nan 0.000 0.462 208 P HA 0.291 nan 4.420 nan 0.000 0.278 208 P C -2.577 174.842 177.300 0.199 0.000 1.258 208 P CA -1.532 61.592 63.100 0.040 0.000 0.811 208 P CB 0.083 31.666 31.700 -0.196 0.000 1.063 209 P HA 0.162 nan 4.420 nan 0.000 0.268 209 P C 0.390 177.760 177.300 0.117 0.000 1.205 209 P CA 0.224 63.148 63.100 -0.292 0.000 0.771 209 P CB 0.354 31.886 31.700 -0.279 0.000 0.858 210 I N 0.948 121.551 120.570 0.056 0.000 3.603 210 I HA 0.283 4.453 4.170 0.000 0.000 0.297 210 I C 0.309 176.546 176.117 0.199 0.000 1.269 210 I CA 0.420 61.833 61.300 0.187 0.000 1.361 210 I CB 0.096 38.023 38.000 -0.123 0.000 1.063 210 I HN 0.359 nan 8.210 nan 0.000 0.448 211 A N 0.533 123.345 122.820 -0.013 0.000 2.564 211 A HA 0.729 5.049 4.320 0.000 0.000 0.291 211 A C -1.034 176.416 177.584 -0.224 0.000 1.102 211 A CA -0.705 51.196 52.037 -0.227 0.000 0.660 211 A CB 1.241 19.962 19.000 -0.465 0.000 1.283 211 A HN 0.151 nan 8.150 nan 0.000 0.430 212 R N -0.323 119.981 120.500 -0.328 0.000 2.626 212 R HA 0.669 5.009 4.340 0.000 0.000 0.274 212 R C -2.339 173.873 176.300 -0.147 0.000 1.031 212 R CA -0.419 55.586 56.100 -0.159 0.000 0.898 212 R CB 2.234 32.466 30.300 -0.114 0.000 1.222 212 R HN 1.106 nan 8.270 nan 0.000 0.455 213 V N 2.818 122.753 119.914 0.034 0.000 2.656 213 V HA 0.651 4.771 4.120 0.000 0.000 0.307 213 V C -1.328 174.817 176.094 0.085 0.000 1.051 213 V CA -0.150 62.213 62.300 0.106 0.000 0.893 213 V CB 2.406 34.434 31.823 0.342 0.000 0.999 213 V HN 0.895 nan 8.190 nan 0.000 0.426 214 T N 7.672 122.256 114.554 0.049 0.000 2.841 214 T HA 0.667 5.017 4.350 0.000 0.000 0.285 214 T C -1.046 173.683 174.700 0.048 0.000 0.991 214 T CA -0.269 61.860 62.100 0.049 0.000 0.966 214 T CB 1.290 70.175 68.868 0.028 0.000 0.962 214 T HN 0.431 nan 8.240 nan 0.000 0.438 215 L N 3.786 125.052 121.223 0.071 0.000 2.305 215 L HA 0.609 4.949 4.340 0.000 0.000 0.284 215 L C -0.715 176.266 176.870 0.185 0.000 1.013 215 L CA -0.323 54.572 54.840 0.091 0.000 0.819 215 L CB 1.264 43.334 42.059 0.019 0.000 1.227 215 L HN 0.481 nan 8.230 nan 0.000 0.417 216 L N 3.337 124.681 121.223 0.202 0.000 2.356 216 L HA 0.572 4.912 4.340 0.000 0.000 0.277 216 L C 0.088 176.957 176.870 -0.001 0.000 0.996 216 L CA -0.760 54.158 54.840 0.130 0.000 0.822 216 L CB 1.962 44.042 42.059 0.035 0.000 1.256 216 L HN 0.559 nan 8.230 nan 0.000 0.413 217 R N 3.101 123.463 120.500 -0.229 0.000 2.401 217 R HA 0.419 4.759 4.340 0.000 0.000 0.299 217 R C -0.645 175.427 176.300 -0.380 0.000 1.064 217 R CA -0.204 55.442 56.100 -0.757 0.000 1.000 217 R CB 0.508 30.428 30.300 -0.632 0.000 0.973 217 R HN 0.574 nan 8.270 nan 0.000 0.438 218 L N 0.000 120.995 121.223 -0.380 0.000 2.949 218 L HA 0.000 4.340 4.340 0.000 0.000 0.249 218 L CA 0.000 54.714 54.840 -0.210 0.000 0.813 218 L CB 0.000 41.959 42.059 -0.166 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502