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 1gqo_1_G DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.058 177.300 -0.404 0.000 1.155 1 P CA 0.000 62.923 63.100 -0.295 0.000 0.800 1 P CB 0.000 31.467 31.700 -0.389 0.000 0.726 2 H N 0.127 118.882 119.070 -0.525 0.000 2.609 2 H HA 0.645 5.201 4.556 0.000 0.000 0.344 2 H C -1.109 174.017 175.328 -0.337 0.000 1.040 2 H CA -0.582 55.237 56.048 -0.382 0.000 1.216 2 H CB 1.089 30.803 29.762 -0.081 0.000 1.529 2 H HN 0.194 nan 8.280 nan 0.000 0.519 3 F N 3.987 124.031 119.950 0.156 0.000 2.546 3 F HA 0.300 4.827 4.527 0.000 0.000 0.320 3 F C -0.538 175.014 175.800 -0.414 0.000 1.076 3 F CA -1.122 56.820 58.000 -0.096 0.000 0.928 3 F CB 2.018 40.975 39.000 -0.071 0.000 1.189 3 F HN 0.229 nan 8.300 nan 0.000 0.465 4 L N 4.245 125.204 121.223 -0.439 0.000 2.292 4 L HA 0.445 4.785 4.340 0.000 0.000 0.284 4 L C -0.909 175.780 176.870 -0.301 0.000 1.065 4 L CA -0.757 53.684 54.840 -0.666 0.000 0.806 4 L CB 0.899 42.430 42.059 -0.879 0.000 1.175 4 L HN 0.468 nan 8.230 nan 0.000 0.431 5 I N 6.896 127.289 120.570 -0.296 0.000 2.307 5 I HA 0.256 4.426 4.170 0.000 0.000 0.287 5 I C -0.044 176.073 176.117 -0.000 0.000 1.054 5 I CA -0.189 61.023 61.300 -0.146 0.000 1.218 5 I CB 0.961 38.792 38.000 -0.280 0.000 1.398 5 I HN 0.470 nan 8.210 nan 0.000 0.475 6 L N 7.307 128.556 121.223 0.043 0.000 2.287 6 L HA 0.471 4.811 4.340 0.000 0.000 0.287 6 L C -0.531 176.389 176.870 0.083 0.000 1.022 6 L CA -0.289 54.606 54.840 0.091 0.000 0.814 6 L CB 0.978 43.076 42.059 0.065 0.000 1.217 6 L HN 0.531 nan 8.230 nan 0.000 0.420 7 N N 3.089 121.825 118.700 0.060 0.000 2.321 7 N HA 0.438 5.178 4.740 0.000 0.000 0.299 7 N C -0.051 175.447 175.510 -0.020 0.000 1.048 7 N CA -0.304 52.766 53.050 0.034 0.000 0.836 7 N CB 2.468 40.986 38.487 0.051 0.000 1.269 7 N HN 0.707 nan 8.380 nan 0.000 0.486 8 G N 1.073 109.864 108.800 -0.014 0.000 2.532 8 G HA2 0.400 4.360 3.960 0.000 0.000 0.291 8 G HA3 0.400 4.360 3.960 0.000 0.000 0.291 8 G C -2.566 172.320 174.900 -0.024 0.000 1.349 8 G CA -1.052 44.033 45.100 -0.023 0.000 1.038 8 G HN 0.277 nan 8.290 nan 0.000 0.518 9 P HA 0.017 nan 4.420 nan 0.000 0.266 9 P C -0.057 177.245 177.300 0.004 0.000 1.195 9 P CA 0.232 63.322 63.100 -0.017 0.000 0.768 9 P CB 0.512 32.204 31.700 -0.014 0.000 0.838 10 N N -0.250 118.443 118.700 -0.011 0.000 2.929 10 N HA -0.158 4.582 4.740 0.000 0.000 0.234 10 N C 0.954 176.451 175.510 -0.022 0.000 0.908 10 N CA 1.090 54.130 53.050 -0.016 0.000 0.993 10 N CB -1.899 36.592 38.487 0.007 0.000 1.075 10 N HN 0.212 nan 8.380 nan 0.000 0.603 11 V N 2.333 122.244 119.914 -0.005 0.000 2.626 11 V HA -0.196 3.924 4.120 0.000 0.000 0.252 11 V C 2.269 178.350 176.094 -0.023 0.000 1.067 11 V CA 2.035 64.341 62.300 0.010 0.000 1.081 11 V CB -0.437 31.410 31.823 0.040 0.000 0.686 11 V HN 0.531 nan 8.190 nan 0.000 0.468 12 N N 0.998 119.671 118.700 -0.045 0.000 2.381 12 N HA -0.199 4.541 4.740 0.000 0.000 0.182 12 N C 1.543 177.014 175.510 -0.066 0.000 1.025 12 N CA 0.969 53.984 53.050 -0.059 0.000 0.888 12 N CB -0.369 38.080 38.487 -0.063 0.000 0.965 12 N HN 0.354 nan 8.380 nan 0.000 0.438 13 R N 0.097 120.550 120.500 -0.078 0.000 2.320 13 R HA 0.175 4.515 4.340 0.000 0.000 0.211 13 R C 0.000 176.213 176.300 -0.145 0.000 0.931 13 R CA -0.608 55.431 56.100 -0.103 0.000 1.071 13 R CB -0.516 29.718 30.300 -0.111 0.000 1.025 13 R HN 0.161 nan 8.270 nan 0.000 0.495 14 L N 1.274 122.419 121.223 -0.130 0.000 2.737 14 L HA -0.049 4.291 4.340 0.000 0.000 0.275 14 L C 1.419 178.222 176.870 -0.112 0.000 1.179 14 L CA 1.542 56.300 54.840 -0.137 0.000 0.970 14 L CB -0.392 41.644 42.059 -0.038 0.000 1.268 14 L HN 0.647 nan 8.230 nan 0.000 0.485 15 G N 2.014 110.730 108.800 -0.139 0.000 2.284 15 G HA2 -0.235 3.725 3.960 0.000 0.000 0.201 15 G HA3 -0.235 3.725 3.960 0.000 0.000 0.201 15 G C 0.700 175.551 174.900 -0.082 0.000 0.998 15 G CA 0.141 45.191 45.100 -0.084 0.000 0.651 15 G HN 0.568 nan 8.290 nan 0.000 0.489 16 S N 0.479 116.117 115.700 -0.104 0.000 2.743 16 S HA 0.529 4.999 4.470 0.000 0.000 0.230 16 S C 0.408 174.969 174.600 -0.066 0.000 0.950 16 S CA 0.794 58.950 58.200 -0.073 0.000 0.976 16 S CB -0.022 63.139 63.200 -0.065 0.000 0.779 16 S HN 1.347 nan 8.310 nan 0.000 0.487 17 R N -2.092 118.362 120.500 -0.076 0.000 3.197 17 R HA 0.469 4.809 4.340 0.000 0.000 0.261 17 R C -1.077 175.222 176.300 -0.002 0.000 1.015 17 R CA -0.147 55.930 56.100 -0.038 0.000 0.949 17 R CB -0.761 29.514 30.300 -0.042 0.000 1.256 17 R HN 0.063 nan 8.270 nan 0.000 0.514 18 E N 1.275 121.524 120.200 0.082 0.000 2.912 18 E HA -0.116 4.235 4.350 0.000 0.000 0.194 18 E C -2.070 174.664 176.600 0.223 0.000 1.990 18 E CA 0.867 57.373 56.400 0.177 0.000 0.758 18 E CB -1.186 28.711 29.700 0.328 0.000 1.013 18 E HN 0.612 nan 8.360 nan 0.000 0.334 19 P HA -0.048 nan 4.420 nan 0.000 0.235 19 P C 0.874 178.235 177.300 0.101 0.000 1.177 19 P CA 1.139 64.306 63.100 0.112 0.000 0.785 19 P CB 0.372 32.109 31.700 0.061 0.000 0.885 20 E N -0.298 119.952 120.200 0.084 0.000 2.347 20 E HA -0.035 4.316 4.350 0.000 0.000 0.196 20 E C 1.710 178.317 176.600 0.012 0.000 1.008 20 E CA 0.692 57.117 56.400 0.042 0.000 0.852 20 E CB -1.247 28.471 29.700 0.029 0.000 0.783 20 E HN 0.100 nan 8.360 nan 0.000 0.505 21 V N -0.950 118.977 119.914 0.022 0.000 2.908 21 V HA 0.088 4.208 4.120 0.000 0.000 0.240 21 V C 1.112 177.069 176.094 -0.229 0.000 1.117 21 V CA 0.792 62.985 62.300 -0.177 0.000 1.133 21 V CB -0.170 31.440 31.823 -0.355 0.000 0.857 21 V HN 0.158 nan 8.190 nan 0.000 0.478 22 F N 0.001 119.953 119.950 0.004 0.000 2.553 22 F HA 0.608 5.135 4.527 0.000 0.000 0.282 22 F C 1.779 177.587 175.800 0.014 0.000 1.089 22 F CA 0.961 58.968 58.000 0.011 0.000 1.411 22 F CB 0.103 39.113 39.000 0.017 0.000 1.125 22 F HN 0.207 nan 8.300 nan 0.000 0.610 23 G N -0.996 107.928 108.800 0.207 0.000 4.432 23 G HA2 0.324 4.284 3.960 0.000 0.000 0.158 23 G HA3 0.324 4.284 3.960 0.000 0.000 0.158 23 G C 1.033 175.978 174.900 0.075 0.000 1.637 23 G CA 0.835 46.005 45.100 0.115 0.000 0.900 23 G HN 0.333 nan 8.290 nan 0.000 0.292 24 R N -0.628 119.908 120.500 0.060 0.000 2.014 24 R HA -0.080 4.260 4.340 0.000 0.000 0.321 24 R C 1.060 177.370 176.300 0.016 0.000 0.272 24 R CA 2.329 58.449 56.100 0.033 0.000 1.454 24 R CB -2.379 27.938 30.300 0.028 0.000 1.686 24 R HN 1.749 nan 8.270 nan 0.000 0.229 25 Q N 2.077 121.888 119.800 0.020 0.000 2.443 25 Q HA 0.525 4.865 4.340 0.000 0.000 0.232 25 Q C 0.389 176.386 176.000 -0.005 0.000 1.026 25 Q CA 0.449 56.255 55.803 0.006 0.000 0.924 25 Q CB 1.112 29.857 28.738 0.012 0.000 1.256 25 Q HN 0.890 nan 8.270 nan 0.000 0.519 26 T N -1.640 112.900 114.554 -0.024 0.000 2.922 26 T HA 0.255 4.605 4.350 0.000 0.000 0.281 26 T C 0.886 175.556 174.700 -0.051 0.000 1.005 26 T CA -0.836 61.241 62.100 -0.040 0.000 0.982 26 T CB 0.745 69.584 68.868 -0.049 0.000 1.158 26 T HN 0.555 nan 8.240 nan 0.000 0.566 27 L N 0.654 121.838 121.223 -0.066 0.000 2.093 27 L HA 0.058 4.398 4.340 0.000 0.000 0.208 27 L C 2.585 179.368 176.870 -0.145 0.000 1.085 27 L CA 2.112 56.897 54.840 -0.093 0.000 0.755 27 L CB -1.533 40.474 42.059 -0.086 0.000 0.904 27 L HN 0.948 nan 8.230 nan 0.000 0.435 28 T N -0.432 114.045 114.554 -0.128 0.000 2.708 28 T HA -0.170 4.180 4.350 0.000 0.000 0.266 28 T C 1.491 176.109 174.700 -0.135 0.000 1.037 28 T CA 1.496 63.509 62.100 -0.145 0.000 1.146 28 T CB -0.357 68.448 68.868 -0.105 0.000 0.865 28 T HN 0.386 nan 8.240 nan 0.000 0.435 29 D N 0.993 121.337 120.400 -0.094 0.000 2.103 29 D HA -0.071 4.569 4.640 0.000 0.000 0.190 29 D C 2.081 178.332 176.300 -0.082 0.000 0.997 29 D CA 1.021 54.980 54.000 -0.069 0.000 0.833 29 D CB -0.452 40.322 40.800 -0.043 0.000 0.961 29 D HN 0.334 nan 8.370 nan 0.000 0.447 30 I N 0.988 121.497 120.570 -0.100 0.000 2.286 30 I HA -0.237 3.933 4.170 0.000 0.000 0.248 30 I C 2.278 178.282 176.117 -0.188 0.000 1.115 30 I CA 1.099 62.327 61.300 -0.120 0.000 1.392 30 I CB -0.129 37.788 38.000 -0.138 0.000 1.065 30 I HN 0.036 nan 8.210 nan 0.000 0.418 31 E N 0.021 120.030 120.200 -0.319 0.000 2.077 31 E HA -0.182 4.168 4.350 0.000 0.000 0.193 31 E C 2.127 178.570 176.600 -0.262 0.000 0.989 31 E CA 1.818 57.854 56.400 -0.607 0.000 0.800 31 E CB -0.116 29.037 29.700 -0.913 0.000 0.746 31 E HN 0.456 nan 8.360 nan 0.000 0.452 32 T N 1.460 115.924 114.554 -0.150 0.000 2.684 32 T HA -0.158 4.192 4.350 0.000 0.000 0.267 32 T C 1.261 176.004 174.700 0.071 0.000 1.036 32 T CA 1.577 63.662 62.100 -0.024 0.000 1.148 32 T CB -0.350 68.491 68.868 -0.045 0.000 0.863 32 T HN 0.123 nan 8.240 nan 0.000 0.436 33 D N 1.090 121.514 120.400 0.039 0.000 2.117 33 D HA -0.021 4.619 4.640 0.000 0.000 0.197 33 D C 2.146 178.539 176.300 0.154 0.000 0.987 33 D CA 0.706 54.755 54.000 0.081 0.000 0.829 33 D CB -0.471 40.349 40.800 0.033 0.000 0.961 33 D HN 0.299 nan 8.370 nan 0.000 0.460 34 L N -0.490 120.825 121.223 0.154 0.000 2.056 34 L HA -0.130 4.210 4.340 0.000 0.000 0.207 34 L C 2.367 179.433 176.870 0.327 0.000 1.078 34 L CA 0.668 55.659 54.840 0.251 0.000 0.749 34 L CB -0.299 41.967 42.059 0.345 0.000 0.901 34 L HN -0.048 nan 8.230 nan 0.000 0.433 35 F N 0.694 120.813 119.950 0.280 0.000 2.069 35 F HA -0.337 4.190 4.527 0.000 0.000 0.298 35 F C 2.726 178.627 175.800 0.169 0.000 1.113 35 F CA 1.843 59.995 58.000 0.254 0.000 1.214 35 F CB -0.101 39.005 39.000 0.176 0.000 0.978 35 F HN 0.087 nan 8.300 nan 0.000 0.474 36 Q N -1.071 118.944 119.800 0.358 0.000 2.135 36 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 36 Q C 2.130 178.237 176.000 0.178 0.000 0.981 36 Q CA 2.004 57.947 55.803 0.233 0.000 0.856 36 Q CB -0.543 28.301 28.738 0.177 0.000 0.902 36 Q HN 0.564 nan 8.270 nan 0.000 0.425 37 F N 1.053 121.034 119.950 0.051 0.000 2.186 37 F HA -0.118 4.409 4.527 0.000 0.000 0.299 37 F C 2.089 177.877 175.800 -0.020 0.000 1.090 37 F CA 0.984 58.997 58.000 0.021 0.000 1.307 37 F CB -0.226 38.800 39.000 0.044 0.000 1.019 37 F HN 0.004 nan 8.300 nan 0.000 0.489 38 A N 0.453 123.324 122.820 0.086 0.000 1.859 38 A HA -0.218 4.102 4.320 0.000 0.000 0.217 38 A C 2.064 179.528 177.584 -0.199 0.000 1.198 38 A CA 2.213 54.185 52.037 -0.108 0.000 0.629 38 A CB -1.392 17.432 19.000 -0.295 0.000 0.830 38 A HN 0.395 nan 8.150 nan 0.000 0.446 39 E N -0.893 119.220 120.200 -0.144 0.000 2.049 39 E HA -0.165 4.185 4.350 0.000 0.000 0.198 39 E C 2.490 178.892 176.600 -0.331 0.000 1.007 39 E CA 1.323 57.629 56.400 -0.157 0.000 0.809 39 E CB -1.068 28.630 29.700 -0.003 0.000 0.749 39 E HN 0.857 nan 8.360 nan 0.000 0.450 40 A N 0.024 122.681 122.820 -0.271 0.000 2.032 40 A HA -0.039 4.281 4.320 0.000 0.000 0.221 40 A C 2.271 179.617 177.584 -0.397 0.000 1.165 40 A CA 2.150 53.998 52.037 -0.316 0.000 0.645 40 A CB -0.649 18.217 19.000 -0.223 0.000 0.807 40 A HN 0.717 nan 8.150 nan 0.000 0.453 41 L N -3.439 117.543 121.223 -0.402 0.000 2.906 41 L HA 0.478 4.818 4.340 0.000 0.000 0.255 41 L C 0.842 177.653 176.870 -0.100 0.000 1.166 41 L CA 0.768 55.447 54.840 -0.268 0.000 0.977 41 L CB -1.722 40.091 42.059 -0.410 0.000 1.313 41 L HN 0.670 nan 8.230 nan 0.000 0.549 42 H N -0.742 118.253 119.070 -0.124 0.000 2.826 42 H HA -0.127 4.429 4.556 0.000 0.000 0.306 42 H C 0.029 175.290 175.328 -0.111 0.000 1.235 42 H CA 0.955 56.946 56.048 -0.096 0.000 1.150 42 H CB -1.241 28.477 29.762 -0.073 0.000 1.409 42 H HN 0.986 nan 8.280 nan 0.000 0.420 43 I N -2.158 118.372 120.570 -0.067 0.000 2.740 43 I HA 0.472 4.642 4.170 0.000 0.000 0.303 43 I C -0.200 175.804 176.117 -0.188 0.000 1.044 43 I CA -1.095 60.129 61.300 -0.127 0.000 1.064 43 I CB 1.970 39.909 38.000 -0.101 0.000 1.249 43 I HN 0.056 nan 8.210 nan 0.000 0.433 44 Q N 4.861 124.520 119.800 -0.235 0.000 2.222 44 Q HA 0.707 5.047 4.340 0.000 0.000 0.252 44 Q C -1.304 174.624 176.000 -0.121 0.000 0.926 44 Q CA -0.724 54.907 55.803 -0.286 0.000 0.899 44 Q CB 2.436 30.849 28.738 -0.542 0.000 1.250 44 Q HN 0.578 nan 8.270 nan 0.000 0.441 45 L N 0.940 122.059 121.223 -0.173 0.000 2.401 45 L HA 0.593 4.933 4.340 0.000 0.000 0.266 45 L C -0.598 176.248 176.870 -0.039 0.000 0.991 45 L CA -0.759 53.983 54.840 -0.162 0.000 0.818 45 L CB 2.508 44.279 42.059 -0.480 0.000 1.321 45 L HN 0.577 nan 8.230 nan 0.000 0.413 46 T N 1.559 116.059 114.554 -0.089 0.000 2.829 46 T HA 0.649 4.999 4.350 0.000 0.000 0.280 46 T C -0.815 173.734 174.700 -0.252 0.000 0.999 46 T CA -0.315 61.807 62.100 0.036 0.000 0.983 46 T CB 1.053 70.032 68.868 0.185 0.000 0.968 46 T HN 0.101 nan 8.240 nan 0.000 0.446 47 F N 2.417 122.463 119.950 0.160 0.000 2.450 47 F HA 0.760 5.288 4.527 0.000 0.000 0.332 47 F C -0.370 175.553 175.800 0.205 0.000 1.093 47 F CA -1.210 56.863 58.000 0.121 0.000 1.003 47 F CB 1.401 40.452 39.000 0.086 0.000 1.151 47 F HN 0.478 nan 8.300 nan 0.000 0.474 48 F N 3.360 123.409 119.950 0.166 0.000 2.605 48 F HA 0.349 4.876 4.527 0.000 0.000 0.320 48 F C -1.397 174.454 175.800 0.085 0.000 1.159 48 F CA -0.447 57.616 58.000 0.104 0.000 0.999 48 F CB 1.349 40.383 39.000 0.058 0.000 1.258 48 F HN 0.398 nan 8.300 nan 0.000 0.464 49 Q N 4.371 123.772 119.800 -0.665 0.000 2.337 49 Q HA 0.669 5.010 4.340 0.000 0.000 0.266 49 Q C -1.671 173.879 176.000 -0.750 0.000 1.023 49 Q CA -0.269 55.224 55.803 -0.517 0.000 0.829 49 Q CB 2.241 30.833 28.738 -0.244 0.000 1.306 49 Q HN 0.813 nan 8.270 nan 0.000 0.449 50 S N 2.659 118.112 115.700 -0.412 0.000 2.547 50 S HA 0.404 4.874 4.470 0.000 0.000 0.270 50 S C -0.423 174.158 174.600 -0.032 0.000 1.150 50 S CA -0.536 57.547 58.200 -0.195 0.000 0.850 50 S CB 0.943 64.095 63.200 -0.080 0.000 1.118 50 S HN 0.702 nan 8.310 nan 0.000 0.461 51 N N 1.512 120.235 118.700 0.038 0.000 2.336 51 N HA 0.089 4.829 4.740 0.000 0.000 0.189 51 N C -0.445 174.998 175.510 -0.112 0.000 1.113 51 N CA 0.380 53.404 53.050 -0.043 0.000 0.858 51 N CB -0.034 38.398 38.487 -0.092 0.000 0.970 51 N HN 0.595 nan 8.380 nan 0.000 0.471 52 H N 0.683 119.754 119.070 0.002 0.000 2.517 52 H HA 0.077 4.633 4.556 0.000 0.000 0.317 52 H C 0.891 176.228 175.328 0.015 0.000 1.080 52 H CA -0.209 55.851 56.048 0.019 0.000 1.301 52 H CB 2.203 31.987 29.762 0.038 0.000 1.425 52 H HN 0.197 nan 8.280 nan 0.000 0.471 53 E N 3.391 123.636 120.200 0.075 0.000 2.049 53 E HA -0.183 4.167 4.350 0.000 0.000 0.198 53 E C 2.085 178.715 176.600 0.050 0.000 1.007 53 E CA 1.445 57.861 56.400 0.026 0.000 0.809 53 E CB -0.220 29.476 29.700 -0.007 0.000 0.749 53 E HN 0.932 nan 8.360 nan 0.000 0.450 54 G N 0.741 109.588 108.800 0.078 0.000 2.505 54 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 54 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 54 G C 1.200 176.125 174.900 0.042 0.000 1.145 54 G CA 1.269 46.400 45.100 0.052 0.000 0.761 54 G HN 0.295 nan 8.290 nan 0.000 0.571 55 D N 0.259 120.721 120.400 0.103 0.000 2.144 55 D HA -0.040 4.600 4.640 0.000 0.000 0.200 55 D C 2.692 179.086 176.300 0.156 0.000 0.978 55 D CA 0.404 54.490 54.000 0.143 0.000 0.833 55 D CB -0.224 40.737 40.800 0.268 0.000 0.961 55 D HN 0.311 nan 8.370 nan 0.000 0.470 56 L N 0.272 121.577 121.223 0.137 0.000 2.093 56 L HA -0.065 4.275 4.340 0.000 0.000 0.208 56 L C 2.489 179.351 176.870 -0.013 0.000 1.085 56 L CA 0.672 55.572 54.840 0.100 0.000 0.755 56 L CB -0.370 41.724 42.059 0.057 0.000 0.904 56 L HN 0.036 nan 8.230 nan 0.000 0.435 57 I N 0.151 120.676 120.570 -0.075 0.000 2.179 57 I HA -0.296 3.874 4.170 0.000 0.000 0.242 57 I C 2.206 178.090 176.117 -0.388 0.000 1.088 57 I CA 1.273 62.432 61.300 -0.235 0.000 1.357 57 I CB -0.381 37.486 38.000 -0.221 0.000 1.051 57 I HN 0.269 nan 8.210 nan 0.000 0.409 58 D N 1.168 121.439 120.400 -0.215 0.000 2.104 58 D HA -0.166 4.474 4.640 0.000 0.000 0.194 58 D C 2.255 178.497 176.300 -0.097 0.000 0.994 58 D CA 1.642 55.554 54.000 -0.147 0.000 0.830 58 D CB -0.243 40.517 40.800 -0.067 0.000 0.959 58 D HN 0.350 nan 8.370 nan 0.000 0.452 59 A N 0.657 123.422 122.820 -0.092 0.000 1.933 59 A HA -0.152 4.168 4.320 0.000 0.000 0.218 59 A C 2.393 179.977 177.584 -0.000 0.000 1.175 59 A CA 0.959 52.950 52.037 -0.077 0.000 0.628 59 A CB -0.717 18.231 19.000 -0.087 0.000 0.814 59 A HN 0.202 nan 8.150 nan 0.000 0.444 60 I N -1.249 119.311 120.570 -0.017 0.000 2.179 60 I HA -0.283 3.887 4.170 0.000 0.000 0.242 60 I C 2.410 178.608 176.117 0.134 0.000 1.088 60 I CA 1.634 62.960 61.300 0.043 0.000 1.357 60 I CB -0.599 37.413 38.000 0.020 0.000 1.051 60 I HN 0.474 nan 8.210 nan 0.000 0.409 61 H N 0.305 119.390 119.070 0.025 0.000 2.352 61 H HA -0.184 4.372 4.556 0.000 0.000 0.299 61 H C 1.962 177.299 175.328 0.015 0.000 1.097 61 H CA 1.310 57.369 56.048 0.019 0.000 1.311 61 H CB 0.041 29.811 29.762 0.013 0.000 1.377 61 H HN 0.397 nan 8.280 nan 0.000 0.504 62 E N 0.382 120.664 120.200 0.137 0.000 2.347 62 E HA -0.050 4.300 4.350 0.000 0.000 0.196 62 E C 2.276 178.914 176.600 0.064 0.000 1.008 62 E CA 0.411 56.850 56.400 0.064 0.000 0.852 62 E CB 0.137 29.850 29.700 0.022 0.000 0.783 62 E HN 0.437 nan 8.360 nan 0.000 0.505 63 A N 1.307 124.205 122.820 0.130 0.000 1.972 63 A HA -0.253 4.067 4.320 0.000 0.000 0.219 63 A C 2.040 179.700 177.584 0.127 0.000 1.169 63 A CA 1.606 53.784 52.037 0.236 0.000 0.635 63 A CB -0.370 18.792 19.000 0.270 0.000 0.810 63 A HN 0.200 nan 8.150 nan 0.000 0.446 64 E N 0.427 120.677 120.200 0.082 0.000 2.171 64 E HA -0.219 4.131 4.350 0.000 0.000 0.197 64 E C 1.550 178.150 176.600 -0.001 0.000 0.997 64 E CA 1.827 58.255 56.400 0.047 0.000 0.810 64 E CB -0.180 29.545 29.700 0.040 0.000 0.738 64 E HN 0.736 nan 8.360 nan 0.000 0.467 65 E N -1.112 119.064 120.200 -0.040 0.000 2.474 65 E HA 0.008 4.358 4.350 0.000 0.000 0.195 65 E C 1.304 177.813 176.600 -0.152 0.000 1.039 65 E CA 0.117 56.473 56.400 -0.073 0.000 0.881 65 E CB 0.383 30.045 29.700 -0.064 0.000 0.970 65 E HN 0.310 nan 8.360 nan 0.000 0.486 66 Q N -0.907 118.735 119.800 -0.263 0.000 2.237 66 Q HA 0.093 4.433 4.340 0.000 0.000 0.254 66 Q C -0.438 175.150 176.000 -0.687 0.000 0.771 66 Q CA -0.014 55.472 55.803 -0.528 0.000 0.958 66 Q CB 0.689 28.954 28.738 -0.789 0.000 1.202 66 Q HN 0.099 nan 8.270 nan 0.000 0.492 67 Y N -0.280 119.959 120.300 -0.101 0.000 2.621 67 Y HA 0.393 4.943 4.550 0.000 0.000 0.334 67 Y C 0.899 176.799 175.900 0.001 0.000 1.074 67 Y CA -0.582 57.448 58.100 -0.116 0.000 1.149 67 Y CB 1.912 40.295 38.460 -0.128 0.000 1.302 67 Y HN 0.013 nan 8.280 nan 0.000 0.501 68 S N -1.149 114.697 115.700 0.244 0.000 2.554 68 S HA 0.613 5.083 4.470 0.000 0.000 0.226 68 S C 0.247 175.067 174.600 0.367 0.000 0.980 68 S CA 0.081 58.430 58.200 0.250 0.000 0.939 68 S CB 0.254 63.571 63.200 0.195 0.000 0.832 68 S HN 1.032 nan 8.310 nan 0.000 0.486 69 G N 0.705 109.752 108.800 0.411 0.000 2.442 69 G HA2 0.527 4.487 3.960 0.000 0.000 0.296 69 G HA3 0.527 4.487 3.960 0.000 0.000 0.296 69 G C -1.803 173.157 174.900 0.098 0.000 1.564 69 G CA -0.933 44.281 45.100 0.190 0.000 0.828 69 G HN 0.237 nan 8.290 nan 0.000 0.571 70 I N 0.392 120.956 120.570 -0.011 0.000 2.545 70 I HA 0.492 4.662 4.170 0.000 0.000 0.292 70 I C -0.439 175.635 176.117 -0.071 0.000 1.040 70 I CA -1.294 59.975 61.300 -0.051 0.000 1.068 70 I CB 2.495 40.478 38.000 -0.028 0.000 1.251 70 I HN 0.208 nan 8.210 nan 0.000 0.424 71 V N 6.360 126.234 119.914 -0.067 0.000 2.328 71 V HA 0.356 4.476 4.120 0.000 0.000 0.278 71 V C -0.501 175.588 176.094 -0.008 0.000 1.021 71 V CA -0.536 61.741 62.300 -0.038 0.000 0.838 71 V CB 1.524 33.358 31.823 0.019 0.000 0.999 71 V HN 0.385 nan 8.190 nan 0.000 0.447 72 L N 5.343 126.539 121.223 -0.046 0.000 2.325 72 L HA 0.658 4.998 4.340 0.000 0.000 0.281 72 L C -0.391 176.401 176.870 -0.129 0.000 1.004 72 L CA -0.011 54.799 54.840 -0.049 0.000 0.823 72 L CB 1.628 43.655 42.059 -0.052 0.000 1.236 72 L HN 0.584 nan 8.230 nan 0.000 0.415 73 N N 6.768 125.405 118.700 -0.105 0.000 2.696 73 N HA 0.445 5.185 4.740 0.000 0.000 0.246 73 N C -2.298 173.136 175.510 -0.127 0.000 1.057 73 N CA -2.027 50.886 53.050 -0.229 0.000 0.867 73 N CB 1.696 40.099 38.487 -0.140 0.000 1.141 73 N HN 0.443 nan 8.380 nan 0.000 0.517 74 P HA 0.163 nan 4.420 nan 0.000 0.249 74 P C 0.775 178.054 177.300 -0.035 0.000 1.229 74 P CA 0.475 63.530 63.100 -0.075 0.000 0.788 74 P CB 0.197 31.841 31.700 -0.094 0.000 1.072 75 G N 1.174 109.986 108.800 0.021 0.000 2.569 75 G HA2 -0.310 3.651 3.960 0.000 0.000 0.259 75 G HA3 -0.310 3.651 3.960 0.000 0.000 0.259 75 G C 1.073 176.019 174.900 0.076 0.000 1.263 75 G CA 0.194 45.354 45.100 0.101 0.000 0.928 75 G HN 0.306 nan 8.290 nan 0.000 0.572 76 A N -0.665 122.229 122.820 0.125 0.000 2.234 76 A HA 0.221 4.541 4.320 0.000 0.000 0.216 76 A C 2.523 180.110 177.584 0.004 0.000 1.167 76 A CA 2.041 54.191 52.037 0.188 0.000 0.698 76 A CB -0.381 18.856 19.000 0.396 0.000 0.779 76 A HN 0.952 nan 8.150 nan 0.000 0.475 77 L N -1.059 120.051 121.223 -0.188 0.000 2.275 77 L HA -0.121 4.219 4.340 0.000 0.000 0.215 77 L C 2.773 179.373 176.870 -0.450 0.000 1.119 77 L CA 1.049 55.590 54.840 -0.499 0.000 0.790 77 L CB -0.408 41.426 42.059 -0.375 0.000 0.919 77 L HN 0.508 nan 8.230 nan 0.000 0.443 78 S N -0.331 115.138 115.700 -0.385 0.000 2.380 78 S HA -0.240 4.230 4.470 0.000 0.000 0.229 78 S C 1.860 176.247 174.600 -0.355 0.000 1.043 78 S CA 1.480 59.447 58.200 -0.388 0.000 1.038 78 S CB -0.298 62.606 63.200 -0.493 0.000 0.872 78 S HN 0.527 nan 8.310 nan 0.000 0.456 79 H N -0.995 118.097 119.070 0.037 0.000 2.539 79 H HA 0.164 4.720 4.556 0.000 0.000 0.267 79 H C 1.030 176.434 175.328 0.127 0.000 0.982 79 H CA 1.149 57.264 56.048 0.112 0.000 1.146 79 H CB -0.202 29.731 29.762 0.284 0.000 1.382 79 H HN 0.913 nan 8.280 nan 0.000 0.577 80 Y N -3.202 117.040 120.300 -0.096 0.000 2.772 80 Y HA 0.348 4.898 4.550 0.000 0.000 0.287 80 Y C 0.542 176.288 175.900 -0.257 0.000 0.985 80 Y CA -0.402 57.592 58.100 -0.178 0.000 1.207 80 Y CB 0.100 38.535 38.460 -0.041 0.000 1.425 80 Y HN -0.093 nan 8.280 nan 0.000 0.587 81 S N 1.692 117.108 115.700 -0.473 0.000 3.530 81 S HA 0.194 4.664 4.470 0.000 0.000 0.279 81 S C 0.334 174.806 174.600 -0.214 0.000 1.280 81 S CA -0.378 57.627 58.200 -0.324 0.000 0.946 81 S CB -0.772 62.215 63.200 -0.355 0.000 1.501 81 S HN 0.473 nan 8.310 nan 0.000 0.498 82 Y N 2.347 122.653 120.300 0.011 0.000 2.333 82 Y HA -0.128 4.422 4.550 0.000 0.000 0.290 82 Y C 2.455 178.364 175.900 0.016 0.000 1.144 82 Y CA 0.955 59.070 58.100 0.024 0.000 1.228 82 Y CB -0.245 38.241 38.460 0.043 0.000 0.985 82 Y HN 0.770 nan 8.280 nan 0.000 0.542 83 A N 0.346 123.243 122.820 0.129 0.000 1.933 83 A HA -0.178 4.142 4.320 0.000 0.000 0.218 83 A C 2.142 179.754 177.584 0.045 0.000 1.175 83 A CA 1.719 53.806 52.037 0.083 0.000 0.628 83 A CB -0.897 18.138 19.000 0.058 0.000 0.814 83 A HN 0.519 nan 8.150 nan 0.000 0.444 84 I N -1.151 119.417 120.570 -0.004 0.000 2.439 84 I HA -0.186 3.984 4.170 0.000 0.000 0.251 84 I C 2.651 178.776 176.117 0.013 0.000 1.139 84 I CA 1.175 62.464 61.300 -0.019 0.000 1.438 84 I CB -0.329 37.633 38.000 -0.064 0.000 1.085 84 I HN 0.392 nan 8.210 nan 0.000 0.427 85 R N 1.369 121.883 120.500 0.025 0.000 2.080 85 R HA -0.225 4.115 4.340 0.000 0.000 0.236 85 R C 1.695 178.045 176.300 0.083 0.000 1.137 85 R CA 2.330 58.464 56.100 0.058 0.000 0.943 85 R CB -0.320 30.042 30.300 0.104 0.000 0.846 85 R HN 0.245 nan 8.270 nan 0.000 0.431 86 D N 0.312 120.775 120.400 0.104 0.000 2.178 86 D HA -0.102 4.538 4.640 0.000 0.000 0.201 86 D C 1.707 178.078 176.300 0.119 0.000 0.980 86 D CA 1.343 55.405 54.000 0.104 0.000 0.842 86 D CB -0.200 40.662 40.800 0.104 0.000 0.948 86 D HN 0.424 nan 8.370 nan 0.000 0.472 87 A N 0.431 123.332 122.820 0.135 0.000 1.858 87 A HA -0.145 4.175 4.320 0.000 0.000 0.216 87 A C 2.508 180.182 177.584 0.150 0.000 1.190 87 A CA 1.258 53.413 52.037 0.196 0.000 0.617 87 A CB -0.824 18.223 19.000 0.079 0.000 0.827 87 A HN 0.141 nan 8.150 nan 0.000 0.443 88 V N -0.066 119.902 119.914 0.091 0.000 2.332 88 V HA -0.237 3.883 4.120 0.000 0.000 0.248 88 V C 2.767 178.903 176.094 0.070 0.000 1.055 88 V CA 2.391 64.733 62.300 0.070 0.000 1.038 88 V CB -0.785 31.065 31.823 0.045 0.000 0.651 88 V HN 0.554 nan 8.190 nan 0.000 0.450 89 S N 0.390 116.131 115.700 0.069 0.000 2.423 89 S HA -0.135 4.335 4.470 0.000 0.000 0.231 89 S C 2.009 176.639 174.600 0.049 0.000 1.014 89 S CA 1.470 59.704 58.200 0.057 0.000 0.965 89 S CB -0.262 62.972 63.200 0.056 0.000 0.785 89 S HN 0.817 nan 8.310 nan 0.000 0.495 90 S N 1.053 116.787 115.700 0.058 0.000 2.593 90 S HA 0.205 4.675 4.470 0.000 0.000 0.217 90 S C 0.496 175.107 174.600 0.018 0.000 0.966 90 S CA -0.570 57.644 58.200 0.023 0.000 0.914 90 S CB -0.786 62.412 63.200 -0.005 0.000 0.776 90 S HN 0.585 nan 8.310 nan 0.000 0.523 91 I N -1.506 119.093 120.570 0.047 0.000 2.797 91 I HA 0.632 4.802 4.170 0.000 0.000 0.307 91 I C 0.961 177.104 176.117 0.043 0.000 1.033 91 I CA -0.771 60.557 61.300 0.047 0.000 1.071 91 I CB 1.927 39.972 38.000 0.075 0.000 1.255 91 I HN 0.041 nan 8.210 nan 0.000 0.445 92 S N 3.743 119.467 115.700 0.040 0.000 2.528 92 S HA 0.284 4.754 4.470 0.000 0.000 0.219 92 S C 0.608 175.238 174.600 0.050 0.000 0.985 92 S CA -0.320 57.903 58.200 0.039 0.000 0.914 92 S CB -0.528 62.690 63.200 0.030 0.000 0.776 92 S HN 0.562 nan 8.310 nan 0.000 0.526 93 L N 2.838 124.098 121.223 0.062 0.000 2.417 93 L HA 0.399 4.739 4.340 0.000 0.000 0.268 93 L C -2.192 174.718 176.870 0.067 0.000 1.158 93 L CA -2.249 52.635 54.840 0.074 0.000 0.819 93 L CB -0.025 42.091 42.059 0.095 0.000 1.112 93 L HN 0.059 nan 8.230 nan 0.000 0.458 94 P HA 0.131 nan 4.420 nan 0.000 0.271 94 P C -0.814 176.518 177.300 0.053 0.000 1.226 94 P CA -0.054 63.088 63.100 0.071 0.000 0.765 94 P CB 1.135 32.882 31.700 0.077 0.000 0.835 95 V N 4.403 124.345 119.914 0.047 0.000 2.715 95 V HA 0.417 4.537 4.120 0.000 0.000 0.310 95 V C 0.162 176.255 176.094 -0.002 0.000 1.054 95 V CA -0.754 61.554 62.300 0.015 0.000 0.928 95 V CB 2.423 34.254 31.823 0.012 0.000 1.007 95 V HN 0.273 nan 8.190 nan 0.000 0.437 96 V N 2.925 122.818 119.914 -0.036 0.000 2.483 96 V HA 0.409 4.529 4.120 0.000 0.000 0.297 96 V C -0.161 175.878 176.094 -0.092 0.000 1.027 96 V CA -0.655 61.599 62.300 -0.077 0.000 0.855 96 V CB 1.687 33.453 31.823 -0.095 0.000 0.995 96 V HN 0.965 nan 8.190 nan 0.000 0.424 97 E N 3.614 123.759 120.200 -0.091 0.000 2.259 97 E HA 0.598 4.948 4.350 0.000 0.000 0.281 97 E C -1.488 175.015 176.600 -0.160 0.000 1.027 97 E CA -0.311 56.025 56.400 -0.106 0.000 0.838 97 E CB 1.652 31.329 29.700 -0.037 0.000 1.066 97 E HN 0.492 nan 8.360 nan 0.000 0.401 98 V N 5.379 125.112 119.914 -0.303 0.000 2.638 98 V HA 0.308 4.428 4.120 0.000 0.000 0.306 98 V C -0.820 174.905 176.094 -0.615 0.000 1.052 98 V CA -0.803 61.270 62.300 -0.379 0.000 0.885 98 V CB 1.886 33.416 31.823 -0.488 0.000 0.999 98 V HN 0.717 nan 8.190 nan 0.000 0.424 99 H N 4.650 123.592 119.070 -0.213 0.000 2.589 99 H HA 0.408 4.964 4.556 0.000 0.000 0.351 99 H C 0.031 175.257 175.328 -0.170 0.000 1.074 99 H CA -0.573 55.373 56.048 -0.170 0.000 1.203 99 H CB 2.673 32.349 29.762 -0.143 0.000 1.558 99 H HN 0.414 nan 8.280 nan 0.000 0.522 100 L N 1.881 123.083 121.223 -0.034 0.000 2.023 100 L HA -0.098 4.242 4.340 0.000 0.000 0.205 100 L C 1.377 178.214 176.870 -0.054 0.000 1.073 100 L CA 1.165 55.987 54.840 -0.030 0.000 0.745 100 L CB -0.282 41.814 42.059 0.061 0.000 0.900 100 L HN 0.516 nan 8.230 nan 0.000 0.435 101 S N -0.554 115.086 115.700 -0.100 0.000 2.617 101 S HA 0.159 4.629 4.470 0.000 0.000 0.269 101 S C 0.250 174.734 174.600 -0.195 0.000 1.292 101 S CA -0.748 57.324 58.200 -0.213 0.000 1.010 101 S CB 0.676 63.605 63.200 -0.453 0.000 0.944 101 S HN 0.226 nan 8.310 nan 0.000 0.536 102 N N 1.696 120.281 118.700 -0.192 0.000 2.448 102 N HA 0.133 4.873 4.740 0.000 0.000 0.250 102 N C 0.966 176.310 175.510 -0.277 0.000 1.136 102 N CA -0.304 52.634 53.050 -0.187 0.000 0.953 102 N CB -0.525 37.899 38.487 -0.106 0.000 1.251 102 N HN 0.725 nan 8.380 nan 0.000 0.502 103 L N 2.954 123.922 121.223 -0.425 0.000 2.043 103 L HA -0.265 4.075 4.340 0.000 0.000 0.212 103 L C 1.268 177.866 176.870 -0.452 0.000 1.075 103 L CA 1.468 56.012 54.840 -0.493 0.000 0.752 103 L CB -0.600 41.055 42.059 -0.673 0.000 0.891 103 L HN 0.595 nan 8.230 nan 0.000 0.432 104 Y N -0.251 119.876 120.300 -0.288 0.000 2.483 104 Y HA -0.140 4.410 4.550 0.000 0.000 0.291 104 Y C 2.356 177.988 175.900 -0.446 0.000 1.143 104 Y CA 0.338 58.088 58.100 -0.584 0.000 1.289 104 Y CB -0.360 37.853 38.460 -0.411 0.000 0.983 104 Y HN 0.173 nan 8.280 nan 0.000 0.556 105 A N -0.258 122.489 122.820 -0.121 0.000 2.345 105 A HA 0.217 4.537 4.320 0.000 0.000 0.225 105 A C 1.113 178.675 177.584 -0.037 0.000 1.243 105 A CA -0.202 51.795 52.037 -0.068 0.000 0.875 105 A CB -0.065 18.893 19.000 -0.071 0.000 0.929 105 A HN 0.254 nan 8.150 nan 0.000 0.502 106 R N -0.276 120.214 120.500 -0.017 0.000 3.107 106 R HA 0.452 4.792 4.340 0.000 0.000 0.220 106 R C -0.699 175.581 176.300 -0.033 0.000 1.602 106 R CA -0.916 55.146 56.100 -0.063 0.000 1.005 106 R CB 0.150 30.342 30.300 -0.180 0.000 2.057 106 R HN 0.239 nan 8.270 nan 0.000 0.531 107 E N 1.514 121.576 120.200 -0.230 0.000 2.413 107 E HA -0.100 4.250 4.350 0.000 0.000 0.263 107 E C 0.530 176.733 176.600 -0.663 0.000 1.015 107 E CA 0.249 56.446 56.400 -0.339 0.000 0.916 107 E CB 0.534 30.034 29.700 -0.334 0.000 0.947 107 E HN 0.498 nan 8.360 nan 0.000 0.440 108 E N 2.219 122.037 120.200 -0.638 0.000 2.097 108 E HA -0.274 4.076 4.350 0.000 0.000 0.196 108 E C 1.523 177.708 176.600 -0.692 0.000 1.000 108 E CA 1.515 57.367 56.400 -0.913 0.000 0.804 108 E CB -0.162 29.328 29.700 -0.350 0.000 0.740 108 E HN 0.709 nan 8.360 nan 0.000 0.454 109 F N 0.373 120.088 119.950 -0.391 0.000 2.307 109 F HA -0.046 4.481 4.527 0.000 0.000 0.301 109 F C 1.741 177.240 175.800 -0.501 0.000 1.076 109 F CA 0.795 58.608 58.000 -0.312 0.000 1.383 109 F CB -0.352 38.525 39.000 -0.205 0.000 1.055 109 F HN -0.141 nan 8.300 nan 0.000 0.526 110 R N -0.156 119.659 120.500 -1.142 0.000 2.313 110 R HA 0.063 4.403 4.340 0.000 0.000 0.199 110 R C 0.892 176.902 176.300 -0.483 0.000 0.958 110 R CA 0.692 56.081 56.100 -1.184 0.000 1.047 110 R CB -0.754 29.007 30.300 -0.898 0.000 0.955 110 R HN 0.579 nan 8.270 nan 0.000 0.481 111 H N -0.286 118.581 119.070 -0.338 0.000 2.539 111 H HA 0.108 4.664 4.556 0.000 0.000 0.267 111 H C 0.450 175.824 175.328 0.077 0.000 0.982 111 H CA -0.214 55.807 56.048 -0.046 0.000 1.146 111 H CB 0.463 30.261 29.762 0.060 0.000 1.382 111 H HN 0.076 nan 8.280 nan 0.000 0.577 112 Q N 1.360 121.246 119.800 0.142 0.000 2.372 112 Q HA 0.296 4.637 4.340 0.000 0.000 0.273 112 Q C -1.332 174.800 176.000 0.219 0.000 1.078 112 Q CA -0.695 55.209 55.803 0.169 0.000 0.806 112 Q CB 2.643 31.462 28.738 0.136 0.000 1.332 112 Q HN 0.101 nan 8.270 nan 0.000 0.435 113 S N 2.361 118.153 115.700 0.153 0.000 2.456 113 S HA 0.294 4.765 4.470 0.000 0.000 0.316 113 S C 0.696 175.325 174.600 0.049 0.000 1.089 113 S CA -0.359 57.900 58.200 0.098 0.000 1.101 113 S CB 1.126 64.367 63.200 0.068 0.000 0.995 113 S HN 0.590 nan 8.310 nan 0.000 0.468 114 V N 4.485 124.380 119.914 -0.032 0.000 3.041 114 V HA 0.176 4.296 4.120 0.000 0.000 0.260 114 V C 1.387 177.462 176.094 -0.030 0.000 1.105 114 V CA 1.054 63.303 62.300 -0.085 0.000 1.125 114 V CB -0.851 30.708 31.823 -0.440 0.000 0.730 114 V HN 0.857 nan 8.190 nan 0.000 0.479 115 I N 1.047 121.596 120.570 -0.035 0.000 2.703 115 I HA 0.141 4.311 4.170 0.000 0.000 0.259 115 I C 2.829 178.957 176.117 0.018 0.000 1.151 115 I CA 1.089 62.384 61.300 -0.009 0.000 1.470 115 I CB -0.458 37.523 38.000 -0.032 0.000 1.112 115 I HN 0.291 nan 8.210 nan 0.000 0.437 116 A N 1.622 124.457 122.820 0.026 0.000 1.933 116 A HA -0.078 4.242 4.320 0.000 0.000 0.218 116 A C 0.035 177.637 177.584 0.029 0.000 1.175 116 A CA 1.470 53.523 52.037 0.027 0.000 0.628 116 A CB -1.837 17.187 19.000 0.041 0.000 0.814 116 A HN 0.247 nan 8.150 nan 0.000 0.444 117 P HA -0.141 nan 4.420 nan 0.000 0.217 117 P C 1.321 178.644 177.300 0.039 0.000 1.148 117 P CA 1.975 65.101 63.100 0.044 0.000 0.828 117 P CB -0.149 31.589 31.700 0.064 0.000 0.783 118 V N -5.869 114.070 119.914 0.042 0.000 3.578 118 V HA 0.530 4.650 4.120 0.000 0.000 0.290 118 V C 0.830 176.944 176.094 0.032 0.000 1.376 118 V CA 0.078 62.402 62.300 0.040 0.000 1.083 118 V CB -0.823 31.029 31.823 0.049 0.000 0.911 118 V HN -0.052 nan 8.190 nan 0.000 0.433 119 A N 0.645 123.478 122.820 0.022 0.000 2.240 119 A HA 0.585 4.905 4.320 0.000 0.000 0.292 119 A C 1.348 178.936 177.584 0.007 0.000 1.121 119 A CA -0.394 51.651 52.037 0.013 0.000 0.851 119 A CB 0.604 19.602 19.000 -0.003 0.000 1.167 119 A HN 0.122 nan 8.150 nan 0.000 0.503 120 K N -0.464 119.938 120.400 0.003 0.000 2.062 120 K HA 0.098 4.418 4.320 0.000 0.000 0.205 120 K C 0.941 177.490 176.600 -0.086 0.000 1.051 120 K CA 1.403 57.688 56.287 -0.004 0.000 0.941 120 K CB -0.179 32.356 32.500 0.057 0.000 0.719 120 K HN 0.886 nan 8.250 nan 0.000 0.440 121 G N -0.443 108.282 108.800 -0.126 0.000 2.489 121 G HA2 0.320 4.280 3.960 0.000 0.000 0.305 121 G HA3 0.320 4.280 3.960 0.000 0.000 0.305 121 G C -1.873 172.957 174.900 -0.117 0.000 1.311 121 G CA -0.555 44.453 45.100 -0.153 0.000 0.813 121 G HN 0.031 nan 8.290 nan 0.000 0.480 122 Q N -0.734 119.006 119.800 -0.100 0.000 2.353 122 Q HA 0.640 4.980 4.340 0.000 0.000 0.275 122 Q C -1.834 174.136 176.000 -0.049 0.000 1.029 122 Q CA -0.706 55.066 55.803 -0.051 0.000 0.848 122 Q CB 2.392 31.141 28.738 0.019 0.000 1.390 122 Q HN 0.540 nan 8.270 nan 0.000 0.401 123 I N 3.121 123.660 120.570 -0.052 0.000 2.466 123 I HA 0.567 4.737 4.170 0.000 0.000 0.289 123 I C -1.009 175.093 176.117 -0.025 0.000 1.026 123 I CA -0.992 60.276 61.300 -0.053 0.000 1.078 123 I CB 2.133 40.075 38.000 -0.097 0.000 1.249 123 I HN 0.339 nan 8.210 nan 0.000 0.429 124 V N 4.275 124.190 119.914 0.001 0.000 2.733 124 V HA 0.627 4.747 4.120 0.000 0.000 0.306 124 V C 0.583 176.662 176.094 -0.025 0.000 1.084 124 V CA 0.007 62.301 62.300 -0.009 0.000 0.905 124 V CB 1.683 33.493 31.823 -0.021 0.000 1.010 124 V HN 1.030 nan 8.190 nan 0.000 0.424 125 G N 3.974 112.739 108.800 -0.058 0.000 2.176 125 G HA2 -0.191 3.769 3.960 0.000 0.000 0.253 125 G HA3 -0.191 3.769 3.960 0.000 0.000 0.253 125 G C 0.257 175.130 174.900 -0.044 0.000 0.979 125 G CA 0.318 45.383 45.100 -0.059 0.000 0.641 125 G HN 0.691 nan 8.290 nan 0.000 0.530 126 L N 0.802 121.998 121.223 -0.045 0.000 2.872 126 L HA 0.479 4.819 4.340 0.000 0.000 0.245 126 L C 1.760 178.611 176.870 -0.032 0.000 1.211 126 L CA 0.033 54.852 54.840 -0.036 0.000 1.013 126 L CB -0.391 41.646 42.059 -0.037 0.000 1.326 126 L HN 0.847 nan 8.230 nan 0.000 0.525 127 G N 1.052 109.835 108.800 -0.028 0.000 2.598 127 G HA2 -0.377 3.583 3.960 0.000 0.000 0.269 127 G HA3 -0.377 3.583 3.960 0.000 0.000 0.269 127 G C 0.889 175.799 174.900 0.016 0.000 1.289 127 G CA 0.177 45.278 45.100 0.001 0.000 0.926 127 G HN 0.330 nan 8.290 nan 0.000 0.567 128 A N -1.184 121.682 122.820 0.077 0.000 2.067 128 A HA 0.131 4.451 4.320 0.000 0.000 0.219 128 A C 2.110 179.768 177.584 0.124 0.000 1.158 128 A CA 2.370 54.516 52.037 0.182 0.000 0.661 128 A CB -0.441 18.649 19.000 0.150 0.000 0.801 128 A HN 1.160 nan 8.150 nan 0.000 0.452 129 E N 0.308 120.522 120.200 0.024 0.000 2.171 129 E HA -0.123 4.227 4.350 0.000 0.000 0.197 129 E C 1.920 178.491 176.600 -0.047 0.000 0.997 129 E CA 1.467 57.847 56.400 -0.032 0.000 0.810 129 E CB -0.730 28.951 29.700 -0.030 0.000 0.738 129 E HN 0.452 nan 8.360 nan 0.000 0.467 130 G N -0.758 108.005 108.800 -0.062 0.000 2.469 130 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 130 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 130 G C 1.207 176.036 174.900 -0.118 0.000 1.136 130 G CA 1.151 46.181 45.100 -0.116 0.000 0.759 130 G HN 0.385 nan 8.290 nan 0.000 0.562 131 Y N 0.867 121.119 120.300 -0.079 0.000 2.165 131 Y HA -0.136 4.414 4.550 0.000 0.000 0.286 131 Y C 2.981 178.812 175.900 -0.115 0.000 1.155 131 Y CA 1.780 59.836 58.100 -0.075 0.000 1.164 131 Y CB -0.043 38.394 38.460 -0.037 0.000 0.978 131 Y HN 0.121 nan 8.280 nan 0.000 0.513 132 K N 0.033 120.390 120.400 -0.070 0.000 2.025 132 K HA -0.144 4.176 4.320 0.000 0.000 0.207 132 K C 1.951 178.498 176.600 -0.089 0.000 1.049 132 K CA 1.415 57.485 56.287 -0.362 0.000 0.933 132 K CB -0.393 31.647 32.500 -0.767 0.000 0.714 132 K HN 0.300 nan 8.250 nan 0.000 0.438 133 L N 0.550 121.741 121.223 -0.052 0.000 2.042 133 L HA -0.196 4.144 4.340 0.000 0.000 0.210 133 L C 2.616 179.515 176.870 0.049 0.000 1.076 133 L CA 1.238 56.091 54.840 0.021 0.000 0.749 133 L CB -0.699 41.357 42.059 -0.006 0.000 0.893 133 L HN 0.201 nan 8.230 nan 0.000 0.432 134 A N -0.308 122.519 122.820 0.011 0.000 1.930 134 A HA -0.115 4.205 4.320 0.000 0.000 0.217 134 A C 2.363 179.960 177.584 0.021 0.000 1.175 134 A CA 1.541 53.585 52.037 0.011 0.000 0.627 134 A CB -0.722 18.251 19.000 -0.045 0.000 0.815 134 A HN 0.188 nan 8.150 nan 0.000 0.443 135 V N 0.020 119.959 119.914 0.041 0.000 2.343 135 V HA -0.263 3.857 4.120 0.000 0.000 0.247 135 V C 2.638 178.802 176.094 0.117 0.000 1.051 135 V CA 2.204 64.537 62.300 0.055 0.000 1.036 135 V CB -0.782 31.197 31.823 0.260 0.000 0.654 135 V HN 0.528 nan 8.190 nan 0.000 0.451 136 R N -1.117 119.504 120.500 0.203 0.000 2.081 136 R HA -0.216 4.124 4.340 0.000 0.000 0.235 136 R C 2.336 178.700 176.300 0.107 0.000 1.131 136 R CA 2.133 58.340 56.100 0.180 0.000 0.960 136 R CB -0.595 29.829 30.300 0.207 0.000 0.856 136 R HN 0.654 nan 8.270 nan 0.000 0.436 137 Y N 1.305 121.603 120.300 -0.003 0.000 2.128 137 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 137 Y C 1.930 177.797 175.900 -0.054 0.000 1.154 137 Y CA 1.376 59.460 58.100 -0.027 0.000 1.149 137 Y CB -0.308 38.125 38.460 -0.045 0.000 0.976 137 Y HN -0.075 nan 8.280 nan 0.000 0.505 138 L N 0.357 121.448 121.223 -0.219 0.000 2.083 138 L HA -0.230 4.110 4.340 0.000 0.000 0.209 138 L C 2.329 179.079 176.870 -0.200 0.000 1.083 138 L CA 1.584 56.184 54.840 -0.400 0.000 0.752 138 L CB -1.188 40.414 42.059 -0.762 0.000 0.899 138 L HN 0.392 nan 8.230 nan 0.000 0.433 139 L N -1.253 119.958 121.223 -0.020 0.000 2.131 139 L HA -0.163 4.177 4.340 0.000 0.000 0.210 139 L C 2.496 179.357 176.870 -0.015 0.000 1.092 139 L CA 1.430 56.339 54.840 0.116 0.000 0.759 139 L CB -1.196 40.944 42.059 0.134 0.000 0.903 139 L HN 0.426 nan 8.230 nan 0.000 0.435 140 S N -1.666 113.963 115.700 -0.119 0.000 2.474 140 S HA -0.052 4.418 4.470 0.000 0.000 0.235 140 S C 1.116 175.600 174.600 -0.193 0.000 0.997 140 S CA 0.348 58.465 58.200 -0.138 0.000 0.949 140 S CB -0.033 63.088 63.200 -0.132 0.000 0.766 140 S HN 0.391 nan 8.310 nan 0.000 0.517 141 Q N 0.000 119.636 119.800 -0.273 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.673 55.803 -0.216 0.000 1.022 141 Q CB 0.000 28.535 28.738 -0.339 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481