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 1l18_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.804 176.300 -0.826 0.000 1.140 1 M CA 0.000 54.755 55.300 -0.908 0.000 0.988 1 M CB 0.000 31.567 32.600 -1.721 0.000 1.302 2 N N 1.118 119.460 118.700 -0.596 0.000 2.701 2 N HA 0.494 5.233 4.740 -0.002 0.000 0.290 2 N C -0.063 175.281 175.510 -0.277 0.000 1.338 2 N CA -0.397 52.436 53.050 -0.362 0.000 0.799 2 N CB 0.168 38.456 38.487 -0.331 0.000 1.491 2 N HN 0.717 nan 8.380 nan 0.000 0.540 3 Y N -2.780 117.502 120.300 -0.030 0.000 2.439 3 Y HA 0.216 4.765 4.550 -0.001 0.000 0.292 3 Y C 1.250 177.047 175.900 -0.170 0.000 1.130 3 Y CA 0.200 58.235 58.100 -0.108 0.000 1.254 3 Y CB -0.586 37.793 38.460 -0.136 0.000 1.000 3 Y HN 0.354 nan 8.280 nan 0.000 0.554 4 F N 1.564 121.440 119.950 -0.122 0.000 2.113 4 F HA -0.096 4.430 4.527 -0.002 0.000 0.297 4 F C 2.242 178.094 175.800 0.087 0.000 1.103 4 F CA 1.800 59.804 58.000 0.007 0.000 1.248 4 F CB -0.366 38.586 39.000 -0.081 0.000 0.999 4 F HN 0.052 nan 8.300 nan 0.000 0.475 5 E N -0.112 120.148 120.200 0.100 0.000 2.110 5 E HA -0.265 4.084 4.350 -0.002 0.000 0.193 5 E C 2.180 178.731 176.600 -0.082 0.000 0.988 5 E CA 1.329 57.718 56.400 -0.018 0.000 0.804 5 E CB -0.322 29.281 29.700 -0.162 0.000 0.745 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.705 120.180 119.600 -0.209 0.000 2.080 6 M HA -0.212 4.267 4.480 -0.002 0.000 0.260 6 M C 2.103 178.358 176.300 -0.074 0.000 1.068 6 M CA 1.587 56.688 55.300 -0.330 0.000 1.109 6 M CB -0.006 32.376 32.600 -0.364 0.000 1.342 6 M HN 0.143 nan 8.290 nan 0.000 0.405 7 L N -0.499 120.718 121.223 -0.009 0.000 2.141 7 L HA -0.181 4.157 4.340 -0.002 0.000 0.209 7 L C 2.587 179.435 176.870 -0.037 0.000 1.094 7 L CA 0.922 55.746 54.840 -0.026 0.000 0.763 7 L CB -0.567 41.418 42.059 -0.123 0.000 0.908 7 L HN 0.308 nan 8.230 nan 0.000 0.437 8 R N 0.876 121.375 120.500 -0.001 0.000 2.127 8 R HA -0.150 4.189 4.340 -0.002 0.000 0.238 8 R C 1.943 178.212 176.300 -0.053 0.000 1.134 8 R CA 1.665 57.684 56.100 -0.134 0.000 0.975 8 R CB -0.546 29.705 30.300 -0.082 0.000 0.865 8 R HN 0.300 nan 8.270 nan 0.000 0.447 9 I N 0.200 120.786 120.570 0.028 0.000 2.233 9 I HA -0.203 3.966 4.170 -0.002 0.000 0.243 9 I C 1.452 177.626 176.117 0.095 0.000 1.093 9 I CA 1.462 62.812 61.300 0.083 0.000 1.380 9 I CB -0.281 37.837 38.000 0.196 0.000 1.067 9 I HN 0.157 nan 8.210 nan 0.000 0.413 10 D N 0.440 120.928 120.400 0.147 0.000 2.178 10 D HA -0.136 4.503 4.640 -0.002 0.000 0.202 10 D C 2.049 178.406 176.300 0.094 0.000 0.974 10 D CA 1.070 55.154 54.000 0.141 0.000 0.841 10 D CB -0.014 40.910 40.800 0.206 0.000 0.953 10 D HN 0.322 nan 8.370 nan 0.000 0.478 11 E N -0.228 120.007 120.200 0.058 0.000 2.389 11 E HA 0.235 4.584 4.350 -0.002 0.000 0.199 11 E C 1.315 177.929 176.600 0.022 0.000 0.978 11 E CA 0.483 56.931 56.400 0.080 0.000 0.912 11 E CB 0.816 30.570 29.700 0.090 0.000 0.907 11 E HN 0.188 nan 8.360 nan 0.000 0.494 12 G N 1.490 110.269 108.800 -0.035 0.000 2.760 12 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.246 12 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.246 12 G C -1.091 173.755 174.900 -0.090 0.000 1.359 12 G CA -0.195 44.864 45.100 -0.067 0.000 0.861 12 G HN 0.155 nan 8.290 nan 0.000 0.541 13 L N -0.120 121.048 121.223 -0.093 0.000 2.406 13 L HA 0.888 5.227 4.340 -0.002 0.000 0.272 13 L C -0.117 176.711 176.870 -0.070 0.000 0.980 13 L CA -0.727 54.071 54.840 -0.071 0.000 0.831 13 L CB 1.740 43.758 42.059 -0.068 0.000 1.253 13 L HN 0.770 nan 8.230 nan 0.000 0.406 14 R N 5.624 126.113 120.500 -0.018 0.000 2.502 14 R HA 0.434 4.773 4.340 -0.002 0.000 0.298 14 R C 0.070 176.439 176.300 0.115 0.000 1.018 14 R CA -0.605 55.484 56.100 -0.018 0.000 0.899 14 R CB 1.700 31.840 30.300 -0.266 0.000 1.181 14 R HN 0.742 nan 8.270 nan 0.000 0.444 15 L N 1.482 122.751 121.223 0.075 0.000 2.599 15 L HA 0.112 4.451 4.340 -0.002 0.000 0.230 15 L C 0.549 177.479 176.870 0.100 0.000 1.141 15 L CA 0.730 55.618 54.840 0.080 0.000 0.877 15 L CB -0.166 41.919 42.059 0.043 0.000 1.009 15 L HN 0.302 nan 8.230 nan 0.000 0.447 16 K N 0.416 120.899 120.400 0.138 0.000 2.318 16 K HA 0.453 4.771 4.320 -0.002 0.000 0.249 16 K C -0.351 176.382 176.600 0.220 0.000 0.942 16 K CA -0.633 55.736 56.287 0.138 0.000 0.808 16 K CB 1.618 34.181 32.500 0.105 0.000 1.189 16 K HN -0.148 nan 8.250 nan 0.000 0.428 17 I N 4.903 125.565 120.570 0.153 0.000 2.845 17 I HA -0.028 4.140 4.170 -0.002 0.000 0.296 17 I C -0.186 176.087 176.117 0.260 0.000 1.216 17 I CA 0.615 62.000 61.300 0.142 0.000 1.438 17 I CB -0.164 37.860 38.000 0.040 0.000 1.342 17 I HN 0.618 nan 8.210 nan 0.000 0.577 18 Y N 3.698 124.110 120.300 0.187 0.000 2.677 18 Y HA 0.668 5.216 4.550 -0.002 0.000 0.334 18 Y C -1.176 174.824 175.900 0.167 0.000 1.154 18 Y CA -1.593 56.604 58.100 0.160 0.000 1.070 18 Y CB 0.932 39.450 38.460 0.096 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.475 19 K N 1.976 122.492 120.400 0.194 0.000 2.138 19 K HA 0.231 4.549 4.320 -0.002 0.000 0.263 19 K C -0.926 175.771 176.600 0.162 0.000 0.965 19 K CA -0.858 55.428 56.287 -0.002 0.000 0.868 19 K CB 1.317 33.756 32.500 -0.102 0.000 1.083 19 K HN 0.842 nan 8.250 nan 0.000 0.443 20 D N 0.399 120.825 120.400 0.044 0.000 2.447 20 D HA -0.057 4.582 4.640 -0.002 0.000 0.265 20 D C 1.087 177.415 176.300 0.047 0.000 1.250 20 D CA -0.215 53.870 54.000 0.142 0.000 1.046 20 D CB 0.193 41.059 40.800 0.109 0.000 1.095 20 D HN 0.584 nan 8.370 nan 0.000 0.555 21 T N -2.565 112.022 114.554 0.055 0.000 2.849 21 T HA -0.161 4.188 4.350 -0.002 0.000 0.270 21 T C 1.078 175.730 174.700 -0.081 0.000 1.066 21 T CA 1.015 63.116 62.100 0.002 0.000 1.130 21 T CB -0.260 68.624 68.868 0.027 0.000 0.864 21 T HN 0.435 nan 8.240 nan 0.000 0.481 22 E N 1.025 121.127 120.200 -0.164 0.000 2.489 22 E HA 0.237 4.585 4.350 -0.002 0.000 0.193 22 E C 1.612 177.862 176.600 -0.584 0.000 1.057 22 E CA 0.523 56.691 56.400 -0.387 0.000 0.866 22 E CB -0.062 29.310 29.700 -0.546 0.000 0.916 22 E HN 0.763 nan 8.360 nan 0.000 0.500 23 G N 1.228 109.804 108.800 -0.373 0.000 2.136 23 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.242 23 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.242 23 G C -0.081 174.604 174.900 -0.358 0.000 0.989 23 G CA 0.101 45.002 45.100 -0.332 0.000 0.682 23 G HN 0.319 nan 8.290 nan 0.000 0.522 24 Y N -0.861 119.336 120.300 -0.171 0.000 2.320 24 Y HA 0.548 5.097 4.550 -0.002 0.000 0.324 24 Y C 0.991 176.739 175.900 -0.253 0.000 1.190 24 Y CA -1.422 56.549 58.100 -0.215 0.000 1.215 24 Y CB 0.846 39.239 38.460 -0.111 0.000 1.221 24 Y HN 0.151 nan 8.280 nan 0.000 0.486 25 Y N 1.914 122.263 120.300 0.082 0.000 2.569 25 Y HA 0.103 4.651 4.550 -0.002 0.000 0.332 25 Y C 0.377 176.183 175.900 -0.156 0.000 1.120 25 Y CA 0.292 58.357 58.100 -0.058 0.000 1.416 25 Y CB 0.386 38.830 38.460 -0.026 0.000 1.210 25 Y HN 0.538 nan 8.280 nan 0.000 0.528 26 T N 4.936 119.369 114.554 -0.202 0.000 2.883 26 T HA 0.673 5.021 4.350 -0.002 0.000 0.296 26 T C -1.194 173.239 174.700 -0.444 0.000 1.117 26 T CA -0.746 61.124 62.100 -0.384 0.000 1.006 26 T CB 2.178 70.682 68.868 -0.606 0.000 1.191 26 T HN 0.516 nan 8.240 nan 0.000 0.508 27 I N -0.373 120.141 120.570 -0.094 0.000 3.102 27 I HA 0.580 4.749 4.170 -0.002 0.000 0.310 27 I C 0.548 176.848 176.117 0.305 0.000 1.246 27 I CA 0.251 61.643 61.300 0.152 0.000 0.979 27 I CB 1.671 39.751 38.000 0.134 0.000 1.267 27 I HN 0.927 nan 8.210 nan 0.000 0.451 28 G N 4.663 113.647 108.800 0.306 0.000 2.531 28 G HA2 -0.269 3.689 3.960 -0.002 0.000 0.274 28 G HA3 -0.269 3.689 3.960 -0.002 0.000 0.274 28 G C -0.171 174.854 174.900 0.209 0.000 1.159 28 G CA 0.252 45.480 45.100 0.214 0.000 0.969 28 G HN 0.716 nan 8.290 nan 0.000 0.554 29 I N 2.675 123.337 120.570 0.153 0.000 2.318 29 I HA 0.476 4.644 4.170 -0.002 0.000 0.285 29 I C 1.400 177.692 176.117 0.291 0.000 1.127 29 I CA 0.798 62.119 61.300 0.034 0.000 1.243 29 I CB 0.229 37.944 38.000 -0.475 0.000 1.498 29 I HN 1.841 nan 8.210 nan 0.000 0.535 30 G N 2.835 111.858 108.800 0.373 0.000 2.179 30 G HA2 -0.350 3.608 3.960 -0.002 0.000 0.257 30 G HA3 -0.350 3.608 3.960 -0.002 0.000 0.257 30 G C 0.213 175.293 174.900 0.299 0.000 1.010 30 G CA 0.035 45.388 45.100 0.421 0.000 0.736 30 G HN 0.753 nan 8.290 nan 0.000 0.513 31 H N -0.130 119.055 119.070 0.191 0.000 3.067 31 H HA 0.497 5.051 4.556 -0.002 0.000 0.265 31 H C 0.836 176.170 175.328 0.011 0.000 1.234 31 H CA -0.757 55.345 56.048 0.090 0.000 1.452 31 H CB 0.121 29.953 29.762 0.116 0.000 1.527 31 H HN 0.396 nan 8.280 nan 0.000 0.486 32 L N 5.329 126.321 121.223 -0.386 0.000 2.559 32 L HA 0.003 4.342 4.340 -0.002 0.000 0.274 32 L C -0.186 176.477 176.870 -0.345 0.000 1.205 32 L CA 0.614 55.278 54.840 -0.293 0.000 0.907 32 L CB 0.215 42.125 42.059 -0.249 0.000 1.153 32 L HN 0.844 nan 8.230 nan 0.000 0.490 33 L N 3.070 124.215 121.223 -0.131 0.000 2.269 33 L HA 0.272 4.611 4.340 -0.002 0.000 0.200 33 L C 0.818 177.656 176.870 -0.054 0.000 1.069 33 L CA 0.741 55.553 54.840 -0.047 0.000 0.804 33 L CB -0.061 42.023 42.059 0.042 0.000 0.987 33 L HN 0.799 nan 8.230 nan 0.000 0.468 34 T N -1.643 112.888 114.554 -0.038 0.000 2.957 34 T HA 0.214 4.563 4.350 -0.002 0.000 0.336 34 T C -0.345 174.278 174.700 -0.128 0.000 1.462 34 T CA -0.638 61.425 62.100 -0.062 0.000 1.073 34 T CB 1.607 70.480 68.868 0.009 0.000 1.319 34 T HN -0.015 nan 8.240 nan 0.000 0.485 35 K N 1.409 121.643 120.400 -0.277 0.000 2.404 35 K HA 0.179 4.497 4.320 -0.002 0.000 0.194 35 K C 0.892 177.416 176.600 -0.126 0.000 1.023 35 K CA -0.094 55.870 56.287 -0.538 0.000 1.094 35 K CB 0.334 32.402 32.500 -0.719 0.000 0.841 35 K HN 0.501 nan 8.250 nan 0.000 0.523 36 S N 1.586 117.280 115.700 -0.010 0.000 2.564 36 S HA 0.132 4.601 4.470 -0.002 0.000 0.278 36 S C -1.812 172.892 174.600 0.173 0.000 1.333 36 S CA -1.371 56.872 58.200 0.071 0.000 1.048 36 S CB 0.837 64.069 63.200 0.054 0.000 0.900 36 S HN -0.071 nan 8.310 nan 0.000 0.505 37 P HA 0.084 nan 4.420 nan 0.000 0.241 37 P C 0.151 177.626 177.300 0.291 0.000 1.191 37 P CA 0.255 63.468 63.100 0.188 0.000 0.771 37 P CB -0.041 31.723 31.700 0.107 0.000 0.929 38 S N 0.255 116.078 115.700 0.205 0.000 2.499 38 S HA 0.145 4.614 4.470 -0.002 0.000 0.275 38 S C 1.112 175.731 174.600 0.032 0.000 1.257 38 S CA -0.664 57.614 58.200 0.130 0.000 1.050 38 S CB 0.048 63.279 63.200 0.052 0.000 0.937 38 S HN -0.106 nan 8.310 nan 0.000 0.490 39 L N 6.055 127.227 121.223 -0.085 0.000 2.191 39 L HA -0.041 4.298 4.340 -0.002 0.000 0.212 39 L C 1.918 178.617 176.870 -0.284 0.000 1.103 39 L CA 1.755 56.319 54.840 -0.461 0.000 0.769 39 L CB -0.522 41.358 42.059 -0.298 0.000 0.908 39 L HN 0.685 nan 8.230 nan 0.000 0.438 40 N N 0.113 118.736 118.700 -0.128 0.000 2.106 40 N HA -0.117 4.622 4.740 -0.002 0.000 0.188 40 N C 1.874 177.338 175.510 -0.078 0.000 1.029 40 N CA 1.484 54.483 53.050 -0.086 0.000 0.848 40 N CB -0.415 38.046 38.487 -0.043 0.000 1.007 40 N HN 0.495 nan 8.380 nan 0.000 0.423 41 A N 1.316 124.104 122.820 -0.054 0.000 1.940 41 A HA -0.058 4.261 4.320 -0.002 0.000 0.219 41 A C 2.399 179.949 177.584 -0.056 0.000 1.176 41 A CA 2.023 54.039 52.037 -0.034 0.000 0.631 41 A CB -0.754 18.247 19.000 0.001 0.000 0.814 41 A HN 0.342 nan 8.150 nan 0.000 0.446 42 A N -0.323 122.424 122.820 -0.122 0.000 1.877 42 A HA -0.160 4.159 4.320 -0.002 0.000 0.216 42 A C 2.109 179.625 177.584 -0.112 0.000 1.186 42 A CA 1.888 53.838 52.037 -0.144 0.000 0.620 42 A CB -0.430 18.336 19.000 -0.391 0.000 0.822 42 A HN 0.525 nan 8.150 nan 0.000 0.443 43 K N -0.395 119.923 120.400 -0.137 0.000 2.148 43 K HA -0.083 4.236 4.320 -0.002 0.000 0.204 43 K C 2.408 178.980 176.600 -0.047 0.000 1.050 43 K CA 1.227 57.463 56.287 -0.086 0.000 0.942 43 K CB -0.136 32.311 32.500 -0.089 0.000 0.724 43 K HN 0.471 nan 8.250 nan 0.000 0.446 44 S N 0.758 116.431 115.700 -0.045 0.000 2.357 44 S HA -0.129 4.340 4.470 -0.002 0.000 0.221 44 S C 1.795 176.388 174.600 -0.012 0.000 1.031 44 S CA 1.035 59.220 58.200 -0.025 0.000 0.982 44 S CB -0.057 63.129 63.200 -0.024 0.000 0.853 44 S HN 0.174 nan 8.310 nan 0.000 0.458 45 E N 1.071 121.265 120.200 -0.010 0.000 2.051 45 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 45 E C 2.101 178.717 176.600 0.025 0.000 0.991 45 E CA 0.987 57.393 56.400 0.010 0.000 0.799 45 E CB -0.767 28.942 29.700 0.014 0.000 0.748 45 E HN 0.484 nan 8.360 nan 0.000 0.449 46 L N 1.990 123.223 121.223 0.017 0.000 1.990 46 L HA -0.208 4.130 4.340 -0.002 0.000 0.213 46 L C 1.565 178.440 176.870 0.008 0.000 1.072 46 L CA 2.047 56.901 54.840 0.022 0.000 0.755 46 L CB -0.603 41.462 42.059 0.009 0.000 0.889 46 L HN -0.053 nan 8.230 nan 0.000 0.432 47 D N -0.481 119.919 120.400 -0.001 0.000 2.178 47 D HA -0.220 4.418 4.640 -0.002 0.000 0.201 47 D C 2.127 178.427 176.300 -0.000 0.000 0.980 47 D CA 1.462 55.460 54.000 -0.003 0.000 0.842 47 D CB -0.102 40.694 40.800 -0.006 0.000 0.948 47 D HN 0.491 nan 8.370 nan 0.000 0.472 48 K N 0.751 121.152 120.400 0.003 0.000 2.155 48 K HA -0.008 4.311 4.320 -0.002 0.000 0.203 48 K C 1.930 178.535 176.600 0.007 0.000 1.052 48 K CA 1.079 57.369 56.287 0.005 0.000 0.948 48 K CB 0.053 32.557 32.500 0.007 0.000 0.728 48 K HN -0.002 nan 8.250 nan 0.000 0.448 49 A N 1.094 123.921 122.820 0.011 0.000 1.930 49 A HA -0.049 4.270 4.320 -0.002 0.000 0.217 49 A C 1.931 179.500 177.584 -0.025 0.000 1.175 49 A CA 1.015 53.052 52.037 -0.001 0.000 0.627 49 A CB -0.231 18.772 19.000 0.004 0.000 0.815 49 A HN 0.307 nan 8.150 nan 0.000 0.443 50 I N -1.583 118.975 120.570 -0.019 0.000 3.035 50 I HA 0.121 4.290 4.170 -0.002 0.000 0.271 50 I C 1.816 177.928 176.117 -0.008 0.000 1.190 50 I CA 1.341 62.630 61.300 -0.018 0.000 1.472 50 I CB -1.262 36.730 38.000 -0.014 0.000 1.116 50 I HN 0.514 nan 8.210 nan 0.000 0.443 51 G N 2.705 111.502 108.800 -0.005 0.000 2.137 51 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.237 51 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.237 51 G C 0.411 175.310 174.900 -0.002 0.000 1.002 51 G CA 0.487 45.586 45.100 -0.003 0.000 0.702 51 G HN 0.581 nan 8.290 nan 0.000 0.515 52 R N -1.700 118.799 120.500 -0.002 0.000 2.752 52 R HA 0.539 4.878 4.340 -0.002 0.000 0.271 52 R C -1.181 175.118 176.300 -0.002 0.000 1.026 52 R CA -0.940 55.159 56.100 -0.002 0.000 0.901 52 R CB 0.311 30.611 30.300 -0.001 0.000 1.243 52 R HN -0.000 nan 8.270 nan 0.000 0.463 53 N N 0.275 118.973 118.700 -0.002 0.000 2.402 53 N HA 0.179 4.918 4.740 -0.002 0.000 0.252 53 N C -0.169 175.339 175.510 -0.002 0.000 1.118 53 N CA -0.237 52.811 53.050 -0.003 0.000 0.945 53 N CB 0.599 39.084 38.487 -0.003 0.000 1.147 53 N HN 0.525 nan 8.380 nan 0.000 0.495 54 C N 1.565 120.863 119.300 -0.003 0.000 2.735 54 C HA 0.244 4.703 4.460 -0.002 0.000 0.271 54 C C 1.078 176.068 174.990 -0.000 0.000 1.281 54 C CA -0.434 58.584 59.018 0.000 0.000 1.719 54 C CB -1.587 26.155 27.740 0.003 0.000 2.024 54 C HN 0.948 nan 8.230 nan 0.000 0.566 55 N N 0.318 119.014 118.700 -0.006 0.000 2.740 55 N HA -0.135 4.604 4.740 -0.002 0.000 0.248 55 N C 0.759 176.265 175.510 -0.007 0.000 1.062 55 N CA 1.392 54.437 53.050 -0.008 0.000 0.704 55 N CB -1.336 37.148 38.487 -0.004 0.000 0.968 55 N HN 0.933 nan 8.380 nan 0.000 0.547 56 G N -2.690 106.104 108.800 -0.010 0.000 2.168 56 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.263 56 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.263 56 G C -0.016 174.897 174.900 0.020 0.000 0.977 56 G CA 0.536 45.633 45.100 -0.005 0.000 0.659 56 G HN 0.969 nan 8.290 nan 0.000 0.533 57 V N 1.555 121.481 119.914 0.020 0.000 2.789 57 V HA 0.792 4.911 4.120 -0.002 0.000 0.311 57 V C 0.369 176.479 176.094 0.028 0.000 1.073 57 V CA -0.401 61.917 62.300 0.031 0.000 0.921 57 V CB 2.015 33.854 31.823 0.025 0.000 1.009 57 V HN 0.754 nan 8.190 nan 0.000 0.426 58 I N 0.897 121.488 120.570 0.036 0.000 3.002 58 I HA 0.876 5.045 4.170 -0.002 0.000 0.310 58 I C 0.205 176.340 176.117 0.029 0.000 1.087 58 I CA -0.528 60.790 61.300 0.030 0.000 1.017 58 I CB 2.556 40.576 38.000 0.034 0.000 1.226 58 I HN 0.675 nan 8.210 nan 0.000 0.443 59 T N -0.343 114.225 114.554 0.022 0.000 2.862 59 T HA 0.306 4.655 4.350 -0.002 0.000 0.276 59 T C 0.822 175.536 174.700 0.023 0.000 0.974 59 T CA -0.423 61.688 62.100 0.019 0.000 0.966 59 T CB 1.642 70.518 68.868 0.014 0.000 1.072 59 T HN 0.897 nan 8.240 nan 0.000 0.538 60 K N 0.081 120.492 120.400 0.019 0.000 2.032 60 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 60 K C 1.799 178.416 176.600 0.027 0.000 1.048 60 K CA 1.856 58.154 56.287 0.019 0.000 0.927 60 K CB -0.315 32.191 32.500 0.010 0.000 0.712 60 K HN 0.631 nan 8.250 nan 0.000 0.441 61 D N 0.529 120.942 120.400 0.022 0.000 2.117 61 D HA -0.164 4.475 4.640 -0.002 0.000 0.197 61 D C 1.738 178.057 176.300 0.032 0.000 0.987 61 D CA 1.310 55.325 54.000 0.024 0.000 0.829 61 D CB 0.066 40.874 40.800 0.014 0.000 0.961 61 D HN 0.385 nan 8.370 nan 0.000 0.460 62 E N 0.652 120.868 120.200 0.026 0.000 2.110 62 E HA -0.140 4.208 4.350 -0.002 0.000 0.193 62 E C 2.112 178.734 176.600 0.037 0.000 0.988 62 E CA 0.824 57.238 56.400 0.023 0.000 0.804 62 E CB -0.001 29.707 29.700 0.014 0.000 0.745 62 E HN 0.173 nan 8.360 nan 0.000 0.458 63 A N 1.150 124.001 122.820 0.052 0.000 1.898 63 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 63 A C 1.927 179.594 177.584 0.137 0.000 1.181 63 A CA 1.439 53.523 52.037 0.079 0.000 0.620 63 A CB -0.328 18.712 19.000 0.067 0.000 0.819 63 A HN 0.121 nan 8.150 nan 0.000 0.442 64 E N -0.553 119.724 120.200 0.128 0.000 2.150 64 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 64 E C 2.034 178.755 176.600 0.202 0.000 0.985 64 E CA 1.367 57.886 56.400 0.199 0.000 0.814 64 E CB -0.048 29.730 29.700 0.129 0.000 0.752 64 E HN 0.677 nan 8.360 nan 0.000 0.466 65 K N 0.696 121.166 120.400 0.118 0.000 2.025 65 K HA -0.126 4.192 4.320 -0.002 0.000 0.207 65 K C 1.998 178.663 176.600 0.108 0.000 1.049 65 K CA 0.938 57.278 56.287 0.090 0.000 0.933 65 K CB -0.087 32.440 32.500 0.044 0.000 0.714 65 K HN 0.071 nan 8.250 nan 0.000 0.438 66 L N 0.359 121.631 121.223 0.081 0.000 2.043 66 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 66 L C 2.454 179.462 176.870 0.230 0.000 1.075 66 L CA 1.688 56.545 54.840 0.029 0.000 0.752 66 L CB -0.514 41.446 42.059 -0.164 0.000 0.891 66 L HN 0.291 nan 8.230 nan 0.000 0.432 67 F N 0.927 120.972 119.950 0.160 0.000 2.102 67 F HA -0.264 4.262 4.527 -0.002 0.000 0.298 67 F C 2.272 178.270 175.800 0.331 0.000 1.105 67 F CA 1.853 60.023 58.000 0.283 0.000 1.239 67 F CB -0.141 39.015 39.000 0.260 0.000 0.991 67 F HN 0.146 nan 8.300 nan 0.000 0.474 68 N N -0.255 118.586 118.700 0.236 0.000 2.120 68 N HA -0.231 4.507 4.740 -0.002 0.000 0.188 68 N C 1.693 177.288 175.510 0.141 0.000 1.024 68 N CA 1.381 54.541 53.050 0.184 0.000 0.852 68 N CB -0.198 38.371 38.487 0.137 0.000 1.003 68 N HN 0.490 nan 8.380 nan 0.000 0.424 69 Q N 0.624 120.503 119.800 0.132 0.000 2.050 69 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 69 Q C 1.163 177.228 176.000 0.108 0.000 0.980 69 Q CA 1.187 57.051 55.803 0.102 0.000 0.840 69 Q CB 0.025 28.815 28.738 0.085 0.000 0.898 69 Q HN 0.369 nan 8.270 nan 0.000 0.424 70 D N -0.081 120.427 120.400 0.180 0.000 2.144 70 D HA -0.118 4.521 4.640 -0.002 0.000 0.199 70 D C 1.978 178.377 176.300 0.164 0.000 0.984 70 D CA 0.867 54.971 54.000 0.174 0.000 0.834 70 D CB -0.131 40.827 40.800 0.263 0.000 0.955 70 D HN 0.059 nan 8.370 nan 0.000 0.465 71 V N 0.890 120.863 119.914 0.099 0.000 2.295 71 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 71 V C 2.083 178.117 176.094 -0.100 0.000 1.049 71 V CA 1.849 64.082 62.300 -0.111 0.000 1.024 71 V CB -0.529 30.919 31.823 -0.625 0.000 0.648 71 V HN 0.072 nan 8.190 nan 0.000 0.447 72 D N -0.058 120.329 120.400 -0.023 0.000 2.123 72 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 72 D C 2.121 178.400 176.300 -0.035 0.000 0.992 72 D CA 1.464 55.460 54.000 -0.008 0.000 0.833 72 D CB -0.148 40.678 40.800 0.044 0.000 0.954 72 D HN 0.407 nan 8.370 nan 0.000 0.455 73 A N 0.330 123.139 122.820 -0.019 0.000 1.902 73 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 73 A C 2.299 179.842 177.584 -0.069 0.000 1.181 73 A CA 2.020 54.035 52.037 -0.036 0.000 0.623 73 A CB -0.976 18.009 19.000 -0.024 0.000 0.818 73 A HN 0.305 nan 8.150 nan 0.000 0.443 74 A N -0.489 122.292 122.820 -0.065 0.000 1.877 74 A HA -0.005 4.313 4.320 -0.002 0.000 0.216 74 A C 2.247 179.731 177.584 -0.166 0.000 1.186 74 A CA 1.840 53.826 52.037 -0.085 0.000 0.620 74 A CB -1.047 17.948 19.000 -0.008 0.000 0.822 74 A HN 0.396 nan 8.150 nan 0.000 0.443 75 V N -0.083 119.707 119.914 -0.207 0.000 2.255 75 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 75 V C 2.647 178.596 176.094 -0.242 0.000 1.051 75 V CA 2.411 64.544 62.300 -0.279 0.000 1.018 75 V CB -0.846 30.825 31.823 -0.252 0.000 0.641 75 V HN 0.526 nan 8.190 nan 0.000 0.445 76 R N -0.033 120.377 120.500 -0.149 0.000 2.096 76 R HA -0.113 4.225 4.340 -0.002 0.000 0.235 76 R C 2.444 178.673 176.300 -0.119 0.000 1.127 76 R CA 1.411 57.444 56.100 -0.112 0.000 0.968 76 R CB -0.797 29.465 30.300 -0.064 0.000 0.861 76 R HN 0.623 nan 8.270 nan 0.000 0.440 77 G N 0.863 109.590 108.800 -0.122 0.000 2.418 77 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 77 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 77 G C 1.408 176.224 174.900 -0.139 0.000 1.158 77 G CA 0.612 45.645 45.100 -0.112 0.000 0.771 77 G HN 0.171 nan 8.290 nan 0.000 0.545 78 I N 0.417 120.863 120.570 -0.207 0.000 2.142 78 I HA -0.136 4.032 4.170 -0.002 0.000 0.240 78 I C 2.642 178.614 176.117 -0.241 0.000 1.078 78 I CA 0.830 61.973 61.300 -0.262 0.000 1.343 78 I CB -0.169 37.541 38.000 -0.483 0.000 1.046 78 I HN 0.105 nan 8.210 nan 0.000 0.405 79 L N -0.047 121.016 121.223 -0.266 0.000 2.275 79 L HA -0.142 4.197 4.340 -0.002 0.000 0.215 79 L C 2.351 179.164 176.870 -0.095 0.000 1.119 79 L CA 1.071 55.808 54.840 -0.173 0.000 0.790 79 L CB -0.461 41.508 42.059 -0.151 0.000 0.919 79 L HN 0.202 nan 8.230 nan 0.000 0.443 80 R N -0.659 119.786 120.500 -0.091 0.000 2.300 80 R HA 0.063 4.402 4.340 -0.002 0.000 0.199 80 R C 0.632 176.901 176.300 -0.051 0.000 0.920 80 R CA -0.134 55.930 56.100 -0.059 0.000 1.046 80 R CB 0.082 30.350 30.300 -0.053 0.000 0.984 80 R HN 0.217 nan 8.270 nan 0.000 0.493 81 N N 0.624 119.288 118.700 -0.061 0.000 2.422 81 N HA 0.096 4.834 4.740 -0.002 0.000 0.266 81 N C 0.425 175.917 175.510 -0.030 0.000 1.007 81 N CA 0.073 53.096 53.050 -0.046 0.000 0.941 81 N CB 1.768 40.222 38.487 -0.055 0.000 1.115 81 N HN 0.007 nan 8.380 nan 0.000 0.492 82 A N 4.306 127.115 122.820 -0.020 0.000 2.076 82 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 82 A C 1.876 179.457 177.584 -0.004 0.000 1.160 82 A CA 1.448 53.479 52.037 -0.010 0.000 0.653 82 A CB -0.007 18.989 19.000 -0.007 0.000 0.801 82 A HN 0.755 nan 8.150 nan 0.000 0.455 83 K N -0.833 119.563 120.400 -0.006 0.000 2.211 83 K HA 0.294 4.613 4.320 -0.002 0.000 0.201 83 K C 1.634 178.237 176.600 0.005 0.000 1.052 83 K CA 0.437 56.725 56.287 0.001 0.000 0.973 83 K CB -0.041 32.459 32.500 0.001 0.000 0.766 83 K HN 0.417 nan 8.250 nan 0.000 0.466 84 L N 0.553 121.773 121.223 -0.005 0.000 2.162 84 L HA 0.002 4.341 4.340 -0.002 0.000 0.205 84 L C 2.376 179.264 176.870 0.030 0.000 1.086 84 L CA 0.794 55.634 54.840 0.001 0.000 0.778 84 L CB -0.234 41.800 42.059 -0.041 0.000 0.928 84 L HN 0.126 nan 8.230 nan 0.000 0.446 85 K N 0.771 121.176 120.400 0.009 0.000 2.044 85 K HA -0.181 4.137 4.320 -0.002 0.000 0.210 85 K C -0.569 176.094 176.600 0.106 0.000 1.049 85 K CA 1.714 58.024 56.287 0.039 0.000 0.927 85 K CB -0.726 31.778 32.500 0.007 0.000 0.713 85 K HN 0.157 nan 8.250 nan 0.000 0.443 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.418 178.769 177.300 0.084 0.000 1.149 86 P CA 0.926 64.066 63.100 0.067 0.000 0.817 86 P CB 0.039 31.761 31.700 0.037 0.000 0.785 87 V N -1.050 118.920 119.914 0.094 0.000 2.270 87 V HA -0.258 3.860 4.120 -0.002 0.000 0.245 87 V C 2.418 178.608 176.094 0.159 0.000 1.043 87 V CA 1.704 64.067 62.300 0.103 0.000 1.014 87 V CB -1.503 30.373 31.823 0.088 0.000 0.645 87 V HN 0.004 nan 8.190 nan 0.000 0.447 88 Y N 1.392 121.717 120.300 0.041 0.000 2.114 88 Y HA -0.312 4.236 4.550 -0.003 0.000 0.282 88 Y C 2.415 178.344 175.900 0.048 0.000 1.165 88 Y CA 2.193 60.321 58.100 0.047 0.000 1.148 88 Y CB -0.242 38.227 38.460 0.016 0.000 0.972 88 Y HN 0.309 nan 8.280 nan 0.000 0.504 89 D N -0.749 119.768 120.400 0.195 0.000 2.218 89 D HA -0.158 4.481 4.640 -0.002 0.000 0.204 89 D C 2.333 178.647 176.300 0.025 0.000 0.976 89 D CA 1.538 55.588 54.000 0.084 0.000 0.853 89 D CB -0.357 40.508 40.800 0.108 0.000 0.939 89 D HN 0.509 nan 8.370 nan 0.000 0.481 90 S N -0.605 115.122 115.700 0.046 0.000 2.527 90 S HA 0.028 4.497 4.470 -0.002 0.000 0.222 90 S C 1.025 175.663 174.600 0.063 0.000 0.985 90 S CA -0.141 58.088 58.200 0.048 0.000 0.921 90 S CB -0.125 63.107 63.200 0.053 0.000 0.772 90 S HN 0.085 nan 8.310 nan 0.000 0.529 91 L N 3.166 124.406 121.223 0.028 0.000 2.399 91 L HA 0.367 4.706 4.340 -0.002 0.000 0.266 91 L C 0.626 177.475 176.870 -0.036 0.000 1.114 91 L CA -0.927 53.940 54.840 0.044 0.000 0.804 91 L CB 0.461 42.537 42.059 0.029 0.000 1.146 91 L HN 0.365 nan 8.230 nan 0.000 0.451 92 D N 1.326 121.717 120.400 -0.015 0.000 2.371 92 D HA 0.048 4.686 4.640 -0.002 0.000 0.242 92 D C 0.788 177.027 176.300 -0.102 0.000 1.218 92 D CA -0.084 53.882 54.000 -0.056 0.000 0.945 92 D CB 1.406 42.171 40.800 -0.059 0.000 1.137 92 D HN 0.585 nan 8.370 nan 0.000 0.464 93 A N 0.872 123.648 122.820 -0.074 0.000 1.933 93 A HA -0.093 4.226 4.320 -0.002 0.000 0.218 93 A C 2.362 179.918 177.584 -0.046 0.000 1.175 93 A CA 1.303 53.314 52.037 -0.044 0.000 0.628 93 A CB -0.772 18.240 19.000 0.019 0.000 0.814 93 A HN 0.447 nan 8.150 nan 0.000 0.444 94 V N -0.050 119.781 119.914 -0.138 0.000 2.270 94 V HA -0.244 3.875 4.120 -0.002 0.000 0.245 94 V C 2.584 178.447 176.094 -0.384 0.000 1.043 94 V CA 2.175 64.275 62.300 -0.333 0.000 1.014 94 V CB -0.795 30.679 31.823 -0.582 0.000 0.645 94 V HN 0.533 nan 8.190 nan 0.000 0.447 95 R N -0.316 119.994 120.500 -0.316 0.000 2.120 95 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 95 R C 2.491 178.703 176.300 -0.146 0.000 1.123 95 R CA 1.185 57.131 56.100 -0.256 0.000 0.975 95 R CB -0.353 29.883 30.300 -0.107 0.000 0.866 95 R HN 0.461 nan 8.270 nan 0.000 0.446 96 R N 0.031 120.457 120.500 -0.123 0.000 2.091 96 R HA -0.154 4.184 4.340 -0.002 0.000 0.238 96 R C 2.381 178.685 176.300 0.006 0.000 1.136 96 R CA 1.711 57.748 56.100 -0.105 0.000 0.959 96 R CB -0.462 29.665 30.300 -0.289 0.000 0.856 96 R HN 0.283 nan 8.270 nan 0.000 0.437 97 C N -0.149 119.163 119.300 0.020 0.000 2.413 97 C HA -0.119 4.339 4.460 -0.002 0.000 0.277 97 C C 2.886 177.840 174.990 -0.060 0.000 1.265 97 C CA 0.726 59.804 59.018 0.100 0.000 1.752 97 C CB -1.070 26.864 27.740 0.324 0.000 1.998 97 C HN 0.600 nan 8.230 nan 0.000 0.489 98 A N 0.012 122.656 122.820 -0.293 0.000 1.933 98 A HA -0.137 4.181 4.320 -0.002 0.000 0.218 98 A C 2.046 179.431 177.584 -0.333 0.000 1.175 98 A CA 1.652 53.364 52.037 -0.542 0.000 0.628 98 A CB -0.563 17.604 19.000 -1.389 0.000 0.814 98 A HN 0.507 nan 8.150 nan 0.000 0.444 99 L N -0.189 120.986 121.223 -0.079 0.000 2.056 99 L HA -0.033 4.305 4.340 -0.002 0.000 0.207 99 L C 2.218 179.123 176.870 0.059 0.000 1.078 99 L CA 1.522 56.481 54.840 0.199 0.000 0.749 99 L CB -0.366 41.898 42.059 0.342 0.000 0.901 99 L HN 0.425 nan 8.230 nan 0.000 0.433 100 I N -0.270 120.310 120.570 0.017 0.000 2.208 100 I HA -0.323 3.845 4.170 -0.002 0.000 0.245 100 I C 2.382 178.487 176.117 -0.020 0.000 1.097 100 I CA 1.402 62.660 61.300 -0.070 0.000 1.363 100 I CB -0.567 37.291 38.000 -0.238 0.000 1.051 100 I HN 0.442 nan 8.210 nan 0.000 0.413 101 N N 1.282 119.979 118.700 -0.005 0.000 2.043 101 N HA -0.204 4.535 4.740 -0.002 0.000 0.193 101 N C 1.964 177.536 175.510 0.104 0.000 1.037 101 N CA 1.827 54.911 53.050 0.057 0.000 0.851 101 N CB -0.123 38.405 38.487 0.069 0.000 1.027 101 N HN 0.275 nan 8.380 nan 0.000 0.422 102 M N 0.015 119.625 119.600 0.017 0.000 2.080 102 M HA -0.143 4.336 4.480 -0.002 0.000 0.260 102 M C 2.255 178.494 176.300 -0.101 0.000 1.068 102 M CA 1.179 56.402 55.300 -0.129 0.000 1.109 102 M CB -0.357 32.042 32.600 -0.336 0.000 1.342 102 M HN -0.060 nan 8.290 nan 0.000 0.405 103 V N -0.020 119.860 119.914 -0.056 0.000 2.407 103 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 103 V C 2.139 178.250 176.094 0.029 0.000 1.055 103 V CA 1.831 64.102 62.300 -0.048 0.000 1.049 103 V CB -0.825 30.958 31.823 -0.067 0.000 0.662 103 V HN 0.377 nan 8.190 nan 0.000 0.455 104 F N 0.641 120.559 119.950 -0.053 0.000 2.186 104 F HA -0.169 4.356 4.527 -0.003 0.000 0.299 104 F C 2.506 178.323 175.800 0.030 0.000 1.090 104 F CA 2.211 60.209 58.000 -0.004 0.000 1.307 104 F CB -0.177 38.842 39.000 0.030 0.000 1.019 104 F HN 0.141 nan 8.300 nan 0.000 0.489 105 Q N 0.198 120.179 119.800 0.302 0.000 2.020 105 Q HA -0.174 4.165 4.340 -0.002 0.000 0.198 105 Q C 1.996 178.047 176.000 0.085 0.000 0.974 105 Q CA 2.047 57.992 55.803 0.238 0.000 0.829 105 Q CB -0.145 28.760 28.738 0.279 0.000 0.894 105 Q HN 0.594 nan 8.270 nan 0.000 0.433 106 M N -1.839 117.763 119.600 0.003 0.000 2.306 106 M HA 0.375 4.854 4.480 -0.002 0.000 0.292 106 M C 0.260 176.533 176.300 -0.046 0.000 1.018 106 M CA 0.576 55.862 55.300 -0.023 0.000 1.007 106 M CB 1.253 33.815 32.600 -0.063 0.000 1.510 106 M HN 0.164 nan 8.290 nan 0.000 0.537 107 G N 1.914 110.674 108.800 -0.068 0.000 2.785 107 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.685 107 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.685 107 G C -0.050 174.805 174.900 -0.075 0.000 1.480 107 G CA 0.111 45.166 45.100 -0.075 0.000 0.915 107 G HN 0.582 nan 8.290 nan 0.000 0.576 108 E N -0.358 119.798 120.200 -0.073 0.000 2.065 108 E HA -0.202 4.147 4.350 -0.002 0.000 0.201 108 E C 2.703 179.274 176.600 -0.049 0.000 1.016 108 E CA 2.245 58.604 56.400 -0.068 0.000 0.818 108 E CB -0.167 29.496 29.700 -0.062 0.000 0.749 108 E HN 0.649 nan 8.360 nan 0.000 0.453 109 T N -0.423 114.109 114.554 -0.036 0.000 2.652 109 T HA -0.161 4.187 4.350 -0.002 0.000 0.267 109 T C 1.689 176.395 174.700 0.009 0.000 1.039 109 T CA 1.381 63.473 62.100 -0.013 0.000 1.153 109 T CB -0.719 68.143 68.868 -0.011 0.000 0.863 109 T HN 0.420 nan 8.240 nan 0.000 0.428 110 G N 0.940 109.744 108.800 0.008 0.000 2.446 110 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 110 G C 1.723 176.657 174.900 0.058 0.000 1.168 110 G CA 1.094 46.225 45.100 0.053 0.000 0.771 110 G HN 0.446 nan 8.290 nan 0.000 0.551 111 V N 1.670 121.524 119.914 -0.099 0.000 2.343 111 V HA -0.119 4.000 4.120 -0.002 0.000 0.247 111 V C 3.333 179.402 176.094 -0.041 0.000 1.051 111 V CA 1.876 64.038 62.300 -0.230 0.000 1.036 111 V CB -0.964 30.695 31.823 -0.272 0.000 0.654 111 V HN 0.478 nan 8.190 nan 0.000 0.451 112 A N 0.627 123.443 122.820 -0.006 0.000 2.084 112 A HA -0.137 4.182 4.320 -0.002 0.000 0.221 112 A C 2.227 179.860 177.584 0.082 0.000 1.161 112 A CA 1.832 53.885 52.037 0.026 0.000 0.653 112 A CB -0.930 18.073 19.000 0.004 0.000 0.802 112 A HN 0.586 nan 8.150 nan 0.000 0.457 113 G N -2.365 106.520 108.800 0.141 0.000 2.920 113 G HA2 0.157 4.115 3.960 -0.002 0.000 0.208 113 G HA3 0.157 4.115 3.960 -0.002 0.000 0.208 113 G C 0.474 175.482 174.900 0.180 0.000 1.159 113 G CA -0.194 44.988 45.100 0.137 0.000 0.784 113 G HN 0.451 nan 8.290 nan 0.000 0.535 114 F N 2.162 122.090 119.950 -0.037 0.000 2.733 114 F HA 0.146 4.671 4.527 -0.003 0.000 0.344 114 F C 2.022 177.799 175.800 -0.038 0.000 1.179 114 F CA -0.534 57.444 58.000 -0.035 0.000 1.316 114 F CB -0.022 38.942 39.000 -0.060 0.000 1.577 114 F HN -0.025 nan 8.300 nan 0.000 0.591 115 T N -0.320 114.291 114.554 0.095 0.000 2.592 115 T HA -0.295 4.054 4.350 -0.002 0.000 0.267 115 T C 1.987 176.703 174.700 0.027 0.000 1.060 115 T CA 1.865 63.992 62.100 0.044 0.000 1.167 115 T CB -0.145 68.731 68.868 0.014 0.000 0.863 115 T HN 0.414 nan 8.240 nan 0.000 0.431 116 N N 1.094 119.801 118.700 0.012 0.000 2.069 116 N HA -0.069 4.670 4.740 -0.002 0.000 0.191 116 N C 2.230 177.743 175.510 0.005 0.000 1.031 116 N CA 1.427 54.476 53.050 -0.002 0.000 0.852 116 N CB -0.654 37.822 38.487 -0.018 0.000 1.018 116 N HN 0.334 nan 8.380 nan 0.000 0.423 117 S N 1.510 117.235 115.700 0.041 0.000 2.368 117 S HA 0.014 4.482 4.470 -0.002 0.000 0.225 117 S C 2.226 176.811 174.600 -0.025 0.000 1.030 117 S CA 0.614 58.834 58.200 0.034 0.000 0.999 117 S CB -0.347 62.928 63.200 0.125 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 1.128 122.350 121.223 -0.001 0.000 2.042 118 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 118 L C 2.798 179.646 176.870 -0.036 0.000 1.076 118 L CA 1.456 56.279 54.840 -0.029 0.000 0.749 118 L CB -0.482 41.578 42.059 0.002 0.000 0.893 118 L HN 0.281 nan 8.230 nan 0.000 0.432 119 R N 0.344 120.827 120.500 -0.028 0.000 2.073 119 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 119 R C 2.350 178.607 176.300 -0.071 0.000 1.134 119 R CA 1.540 57.615 56.100 -0.041 0.000 0.952 119 R CB -0.169 30.112 30.300 -0.032 0.000 0.850 119 R HN 0.268 nan 8.270 nan 0.000 0.433 120 M N 0.531 120.087 119.600 -0.074 0.000 2.149 120 M HA -0.188 4.291 4.480 -0.002 0.000 0.261 120 M C 2.243 178.443 176.300 -0.167 0.000 1.064 120 M CA 1.588 56.822 55.300 -0.110 0.000 1.102 120 M CB -0.217 32.338 32.600 -0.075 0.000 1.369 120 M HN 0.200 nan 8.290 nan 0.000 0.408 121 L N -0.503 120.649 121.223 -0.118 0.000 2.017 121 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 121 L C 2.668 179.471 176.870 -0.112 0.000 1.073 121 L CA 1.406 56.203 54.840 -0.071 0.000 0.745 121 L CB -0.724 41.293 42.059 -0.070 0.000 0.894 121 L HN 0.391 nan 8.230 nan 0.000 0.432 122 Q N -0.164 119.588 119.800 -0.080 0.000 2.170 122 Q HA -0.245 4.094 4.340 -0.002 0.000 0.203 122 Q C 1.916 177.832 176.000 -0.140 0.000 0.976 122 Q CA 1.427 57.190 55.803 -0.066 0.000 0.858 122 Q CB 0.041 28.754 28.738 -0.040 0.000 0.907 122 Q HN 0.586 nan 8.270 nan 0.000 0.433 123 Q N -0.089 119.594 119.800 -0.195 0.000 2.444 123 Q HA 0.009 4.348 4.340 -0.002 0.000 0.206 123 Q C -0.412 175.352 176.000 -0.394 0.000 0.948 123 Q CA 0.096 55.763 55.803 -0.226 0.000 0.946 123 Q CB 0.394 29.024 28.738 -0.180 0.000 1.027 123 Q HN 0.156 nan 8.270 nan 0.000 0.513 124 K N 0.007 120.008 120.400 -0.665 0.000 3.129 124 K HA -0.217 4.102 4.320 -0.002 0.000 0.273 124 K C -0.629 175.149 176.600 -1.369 0.000 1.123 124 K CA 0.634 56.055 56.287 -1.443 0.000 0.800 124 K CB -1.531 30.426 32.500 -0.904 0.000 1.238 124 K HN 0.261 nan 8.250 nan 0.000 0.492 125 R N 0.444 120.476 120.500 -0.780 0.000 3.171 125 R HA 0.119 4.458 4.340 -0.002 0.000 0.241 125 R C 0.790 176.969 176.300 -0.201 0.000 1.421 125 R CA -0.324 55.527 56.100 -0.415 0.000 1.444 125 R CB -0.221 29.944 30.300 -0.225 0.000 1.247 125 R HN 0.283 nan 8.270 nan 0.000 0.636 126 W N 0.662 121.962 121.300 -0.000 0.000 2.335 126 W HA -0.197 4.463 4.660 -0.001 0.000 0.311 126 W C 1.221 177.752 176.519 0.021 0.000 1.213 126 W CA 0.403 57.757 57.345 0.015 0.000 1.274 126 W CB -0.060 29.420 29.460 0.033 0.000 1.148 126 W HN 0.384 nan 8.180 nan 0.000 0.498 127 D N 0.414 120.958 120.400 0.241 0.000 2.097 127 D HA -0.169 4.469 4.640 -0.002 0.000 0.195 127 D C 1.786 178.139 176.300 0.088 0.000 0.989 127 D CA 1.775 55.859 54.000 0.141 0.000 0.827 127 D CB -0.471 40.386 40.800 0.096 0.000 0.966 127 D HN 0.185 nan 8.370 nan 0.000 0.456 128 E N 0.638 120.868 120.200 0.050 0.000 2.077 128 E HA -0.114 4.234 4.350 -0.002 0.000 0.193 128 E C 2.042 178.660 176.600 0.031 0.000 0.989 128 E CA 1.277 57.689 56.400 0.019 0.000 0.800 128 E CB -0.281 29.410 29.700 -0.016 0.000 0.746 128 E HN 0.252 nan 8.360 nan 0.000 0.452 129 A N 1.268 124.116 122.820 0.047 0.000 1.908 129 A HA -0.139 4.180 4.320 -0.002 0.000 0.218 129 A C 2.408 180.045 177.584 0.089 0.000 1.181 129 A CA 1.910 53.977 52.037 0.050 0.000 0.627 129 A CB -0.932 18.096 19.000 0.047 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.445 130 A N -0.759 122.138 122.820 0.129 0.000 1.933 130 A HA 0.010 4.329 4.320 -0.002 0.000 0.218 130 A C 2.248 179.880 177.584 0.081 0.000 1.175 130 A CA 1.759 53.885 52.037 0.147 0.000 0.628 130 A CB -0.872 18.220 19.000 0.155 0.000 0.814 130 A HN 0.374 nan 8.150 nan 0.000 0.444 131 V N 1.038 120.980 119.914 0.047 0.000 2.307 131 V HA -0.244 3.874 4.120 -0.002 0.000 0.245 131 V C 2.525 178.615 176.094 -0.006 0.000 1.045 131 V CA 2.150 64.449 62.300 -0.001 0.000 1.024 131 V CB -0.814 31.008 31.823 -0.002 0.000 0.651 131 V HN 0.756 nan 8.190 nan 0.000 0.449 132 N N 0.079 118.793 118.700 0.024 0.000 2.188 132 N HA -0.109 4.629 4.740 -0.002 0.000 0.184 132 N C 1.904 177.463 175.510 0.081 0.000 1.018 132 N CA 1.268 54.333 53.050 0.026 0.000 0.858 132 N CB -0.055 38.444 38.487 0.021 0.000 0.989 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.945 122.270 121.223 0.171 0.000 2.079 133 L HA -0.138 4.201 4.340 -0.002 0.000 0.210 133 L C 2.528 179.612 176.870 0.357 0.000 1.081 133 L CA 1.347 56.417 54.840 0.384 0.000 0.752 133 L CB -0.405 41.944 42.059 0.483 0.000 0.896 133 L HN 0.168 nan 8.230 nan 0.000 0.433 134 A N -0.540 122.301 122.820 0.034 0.000 2.121 134 A HA -0.127 4.191 4.320 -0.002 0.000 0.218 134 A C 1.382 178.803 177.584 -0.272 0.000 1.154 134 A CA 0.900 52.683 52.037 -0.422 0.000 0.679 134 A CB -0.287 18.212 19.000 -0.835 0.000 0.795 134 A HN 0.273 nan 8.150 nan 0.000 0.458 135 K N 1.681 122.036 120.400 -0.076 0.000 2.518 135 K HA 0.244 4.563 4.320 -0.002 0.000 0.244 135 K C -0.633 175.976 176.600 0.016 0.000 1.232 135 K CA 0.146 56.411 56.287 -0.037 0.000 1.189 135 K CB -0.005 32.469 32.500 -0.045 0.000 1.737 135 K HN 0.514 nan 8.250 nan 0.000 0.333 136 S N -1.206 114.567 115.700 0.121 0.000 2.607 136 S HA 0.311 4.780 4.470 -0.002 0.000 0.273 136 S C 0.600 175.343 174.600 0.239 0.000 1.148 136 S CA -1.186 57.108 58.200 0.157 0.000 0.833 136 S CB 2.017 65.430 63.200 0.354 0.000 1.130 136 S HN 0.458 nan 8.310 nan 0.000 0.470 137 R N -0.243 120.382 120.500 0.208 0.000 2.081 137 R HA -0.134 4.205 4.340 -0.002 0.000 0.235 137 R C 1.867 178.347 176.300 0.300 0.000 1.131 137 R CA 1.971 58.194 56.100 0.206 0.000 0.960 137 R CB -0.518 29.880 30.300 0.163 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.436 138 W N 0.848 122.278 121.300 0.215 0.000 2.290 138 W HA -0.338 4.322 4.660 -0.001 0.000 0.323 138 W C 1.924 178.577 176.519 0.222 0.000 1.260 138 W CA 2.150 59.641 57.345 0.243 0.000 1.266 138 W CB -1.076 28.610 29.460 0.376 0.000 1.149 138 W HN 0.229 nan 8.180 nan 0.000 0.482 139 Y N 1.391 121.698 120.300 0.010 0.000 2.200 139 Y HA -0.225 4.324 4.550 -0.002 0.000 0.290 139 Y C 2.249 178.060 175.900 -0.149 0.000 1.137 139 Y CA 2.719 60.647 58.100 -0.286 0.000 1.163 139 Y CB -0.958 37.444 38.460 -0.097 0.000 0.988 139 Y HN 0.019 nan 8.280 nan 0.000 0.518 140 N N -0.533 118.246 118.700 0.132 0.000 2.188 140 N HA -0.179 4.560 4.740 -0.002 0.000 0.184 140 N C 1.696 177.171 175.510 -0.057 0.000 1.018 140 N CA 1.418 54.494 53.050 0.042 0.000 0.858 140 N CB -0.081 38.474 38.487 0.113 0.000 0.989 140 N HN 0.375 nan 8.380 nan 0.000 0.426 141 Q N -0.464 119.321 119.800 -0.025 0.000 2.096 141 Q HA 0.023 4.361 4.340 -0.002 0.000 0.197 141 Q C 0.541 176.486 176.000 -0.092 0.000 0.964 141 Q CA 1.219 57.004 55.803 -0.029 0.000 0.838 141 Q CB -0.225 28.538 28.738 0.042 0.000 0.906 141 Q HN 0.448 nan 8.270 nan 0.000 0.444 142 T N -1.640 112.811 114.554 -0.172 0.000 3.466 142 T HA 0.291 4.639 4.350 -0.002 0.000 0.297 142 T C -2.304 172.154 174.700 -0.403 0.000 1.640 142 T CA -1.585 60.392 62.100 -0.204 0.000 1.631 142 T CB 1.254 70.065 68.868 -0.097 0.000 0.928 142 T HN -0.094 nan 8.240 nan 0.000 0.688 143 P HA -0.123 nan 4.420 nan 0.000 0.215 143 P C 1.094 178.077 177.300 -0.528 0.000 1.153 143 P CA 1.208 63.864 63.100 -0.740 0.000 0.853 143 P CB 0.108 31.423 31.700 -0.643 0.000 0.788 144 N N -0.471 118.043 118.700 -0.311 0.000 2.106 144 N HA -0.115 4.624 4.740 -0.002 0.000 0.188 144 N C 2.121 177.515 175.510 -0.194 0.000 1.029 144 N CA 0.601 53.523 53.050 -0.214 0.000 0.848 144 N CB -0.375 38.022 38.487 -0.149 0.000 1.007 144 N HN 0.066 nan 8.380 nan 0.000 0.423 145 R N 1.147 121.545 120.500 -0.170 0.000 2.081 145 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 145 R C 2.095 178.326 176.300 -0.116 0.000 1.131 145 R CA 1.351 57.398 56.100 -0.089 0.000 0.960 145 R CB -0.199 30.104 30.300 0.005 0.000 0.856 145 R HN 0.180 nan 8.270 nan 0.000 0.436 146 A N 1.279 123.866 122.820 -0.388 0.000 1.902 146 A HA -0.162 4.156 4.320 -0.002 0.000 0.217 146 A C 1.986 179.436 177.584 -0.223 0.000 1.181 146 A CA 1.577 53.198 52.037 -0.693 0.000 0.623 146 A CB -0.339 17.760 19.000 -1.501 0.000 0.818 146 A HN 0.363 nan 8.150 nan 0.000 0.443 147 K N -0.600 119.709 120.400 -0.151 0.000 2.057 147 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 147 K C 2.330 178.938 176.600 0.014 0.000 1.049 147 K CA 1.448 57.743 56.287 0.014 0.000 0.931 147 K CB -0.194 32.288 32.500 -0.029 0.000 0.714 147 K HN 0.415 nan 8.250 nan 0.000 0.440 148 R N 0.415 120.880 120.500 -0.059 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 148 R C 2.343 178.701 176.300 0.097 0.000 1.134 148 R CA 1.352 57.389 56.100 -0.105 0.000 0.952 148 R CB -0.532 29.523 30.300 -0.408 0.000 0.850 148 R HN 0.016 nan 8.270 nan 0.000 0.433 149 V N 1.481 121.515 119.914 0.201 0.000 2.343 149 V HA -0.228 3.890 4.120 -0.002 0.000 0.247 149 V C 2.286 178.516 176.094 0.227 0.000 1.051 149 V CA 1.672 64.123 62.300 0.252 0.000 1.036 149 V CB -0.396 31.694 31.823 0.445 0.000 0.654 149 V HN 0.262 nan 8.190 nan 0.000 0.451 150 I N -0.063 120.714 120.570 0.346 0.000 2.179 150 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 150 I C 2.552 178.815 176.117 0.243 0.000 1.088 150 I CA 1.886 63.422 61.300 0.394 0.000 1.357 150 I CB -0.640 37.562 38.000 0.338 0.000 1.051 150 I HN 0.289 nan 8.210 nan 0.000 0.409 151 T N -0.046 114.591 114.554 0.139 0.000 2.788 151 T HA -0.164 4.184 4.350 -0.002 0.000 0.268 151 T C 1.890 176.599 174.700 0.015 0.000 1.044 151 T CA 1.977 64.121 62.100 0.072 0.000 1.139 151 T CB -0.337 68.556 68.868 0.041 0.000 0.867 151 T HN 0.387 nan 8.240 nan 0.000 0.454 152 T N 1.454 116.002 114.554 -0.009 0.000 2.746 152 T HA -0.021 4.328 4.350 -0.002 0.000 0.267 152 T C 1.597 176.158 174.700 -0.232 0.000 1.039 152 T CA 1.089 63.081 62.100 -0.180 0.000 1.142 152 T CB -0.550 68.197 68.868 -0.201 0.000 0.866 152 T HN 0.398 nan 8.240 nan 0.000 0.444 153 F N 0.866 120.763 119.950 -0.090 0.000 2.186 153 F HA 0.012 4.538 4.527 -0.001 0.000 0.299 153 F C 2.796 178.451 175.800 -0.241 0.000 1.090 153 F CA 0.697 58.611 58.000 -0.143 0.000 1.307 153 F CB -0.066 38.961 39.000 0.045 0.000 1.019 153 F HN -0.037 nan 8.300 nan 0.000 0.489 154 R N 0.156 120.711 120.500 0.091 0.000 2.066 154 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 154 R C 2.186 178.410 176.300 -0.126 0.000 1.131 154 R CA 2.038 58.169 56.100 0.051 0.000 0.955 154 R CB -0.401 29.964 30.300 0.109 0.000 0.851 154 R HN 0.333 nan 8.270 nan 0.000 0.432 155 T N -4.467 109.990 114.554 -0.161 0.000 3.037 155 T HA 0.195 4.544 4.350 -0.002 0.000 0.252 155 T C 1.269 175.788 174.700 -0.302 0.000 1.073 155 T CA 0.550 62.537 62.100 -0.188 0.000 1.091 155 T CB 0.714 69.514 68.868 -0.114 0.000 0.935 155 T HN 0.397 nan 8.240 nan 0.000 0.488 156 G N 1.720 110.284 108.800 -0.393 0.000 2.143 156 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.248 156 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.248 156 G C 0.240 174.895 174.900 -0.408 0.000 0.991 156 G CA 0.799 45.633 45.100 -0.443 0.000 0.689 156 G HN 1.237 nan 8.290 nan 0.000 0.522 157 T N -4.647 109.676 114.554 -0.385 0.000 2.858 157 T HA 0.605 4.954 4.350 -0.002 0.000 0.285 157 T C 0.330 174.750 174.700 -0.467 0.000 1.052 157 T CA -0.442 61.438 62.100 -0.366 0.000 1.009 157 T CB 1.345 70.130 68.868 -0.138 0.000 1.241 157 T HN 0.315 nan 8.240 nan 0.000 0.542 158 W N 0.258 121.566 121.300 0.014 0.000 3.223 158 W HA 0.272 4.931 4.660 -0.002 0.000 0.389 158 W C 0.873 177.454 176.519 0.105 0.000 1.118 158 W CA -0.558 56.827 57.345 0.067 0.000 1.902 158 W CB 0.107 29.588 29.460 0.035 0.000 1.094 158 W HN 0.728 nan 8.180 nan 0.000 0.666 159 D N 0.998 121.519 120.400 0.202 0.000 2.149 159 D HA -0.241 4.398 4.640 -0.002 0.000 0.194 159 D C 2.249 178.632 176.300 0.137 0.000 1.001 159 D CA 1.932 56.020 54.000 0.145 0.000 0.849 159 D CB -0.607 40.231 40.800 0.064 0.000 0.939 159 D HN 0.171 nan 8.370 nan 0.000 0.449 160 A N -0.737 122.160 122.820 0.128 0.000 2.121 160 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 160 A C 1.339 178.838 177.584 -0.141 0.000 1.154 160 A CA 0.906 52.929 52.037 -0.023 0.000 0.679 160 A CB -0.578 18.377 19.000 -0.076 0.000 0.795 160 A HN 0.328 nan 8.150 nan 0.000 0.458 161 Y N -1.167 119.216 120.300 0.139 0.000 2.467 161 Y HA 0.193 4.741 4.550 -0.002 0.000 0.250 161 Y C 1.839 177.780 175.900 0.067 0.000 1.155 161 Y CA 0.233 58.399 58.100 0.110 0.000 1.249 161 Y CB 0.429 38.982 38.460 0.154 0.000 1.146 161 Y HN 0.181 nan 8.280 nan 0.000 0.524 162 K N -0.084 120.429 120.400 0.188 0.000 2.365 162 K HA -0.025 4.294 4.320 -0.002 0.000 0.197 162 K C 1.185 177.821 176.600 0.061 0.000 1.042 162 K CA 0.510 56.867 56.287 0.117 0.000 0.987 162 K CB 0.084 32.654 32.500 0.116 0.000 0.779 162 K HN 0.204 nan 8.250 nan 0.000 0.484 163 N N 0.801 119.526 118.700 0.042 0.000 2.039 163 N HA -0.108 4.631 4.740 -0.002 0.000 0.193 163 N C 0.517 176.032 175.510 0.007 0.000 1.044 163 N CA 0.884 53.941 53.050 0.011 0.000 0.847 163 N CB -0.316 38.161 38.487 -0.018 0.000 1.030 163 N HN -0.041 nan 8.380 nan 0.000 0.422 164 L N 0.000 121.228 121.223 0.008 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.845 54.840 0.008 0.000 0.813 164 L CB 0.000 42.066 42.059 0.012 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502