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 2nu0_1_E DATA FIRST_RESID 16 DATA SEQUENCE ISGGXXXXXX XXXDAIYSSX XXXTGRcSLG FNSTYYFLTA GHcTDXGATT DATA SEQUENCE WWAXXXXXXX XXNSARTTVL GTTSGSXSFX XXXPNNDYGI VRYTNTTIPK DATA SEQUENCE DGTVGGQDIT SAANATVGMA VTRRGSTTXX XXXXXXXXXX GTHSGSVTAL DATA SEQUENCE NATVNYGGGD VVYGMIRTNX XXXXVcPGDS GGPLYSGXXX XTRAIGLTSG DATA SEQUENCE GSGNcSSGGT TFFQPVTEAS AYGVSVY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.105 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 16 I CB 0.000 38.011 38.000 0.017 0.000 1.214 17 S N 4.000 119.668 115.700 -0.053 0.000 2.720 17 S HA 0.792 5.263 4.470 0.001 0.000 0.287 17 S C -0.085 174.440 174.600 -0.124 0.000 1.168 17 S CA -0.282 57.875 58.200 -0.071 0.000 0.832 17 S CB 1.310 64.466 63.200 -0.074 0.000 1.166 17 S HN 1.093 nan 8.310 nan 0.000 0.493 18 G N -0.285 108.421 108.800 -0.157 0.000 2.272 18 G HA2 0.499 4.460 3.960 0.001 0.000 0.247 18 G HA3 0.499 4.460 3.960 0.001 0.000 0.247 18 G C 0.745 175.521 174.900 -0.206 0.000 1.272 18 G CA 0.428 45.377 45.100 -0.253 0.000 0.921 18 G HN 1.888 nan 8.290 nan 0.000 0.495 30 A N 0.818 123.582 122.820 -0.093 0.000 2.445 30 A HA 0.627 4.948 4.320 0.001 0.000 0.242 30 A C 0.302 177.778 177.584 -0.181 0.000 1.075 30 A CA -0.033 51.899 52.037 -0.175 0.000 0.777 30 A CB -0.094 18.808 19.000 -0.162 0.000 1.013 30 A HN 0.504 nan 8.150 nan 0.000 0.493 31 I N -1.351 119.058 120.570 -0.268 0.000 2.686 31 I HA 0.708 4.879 4.170 0.001 0.000 0.295 31 I C -1.739 174.407 176.117 0.047 0.000 1.114 31 I CA -0.911 60.379 61.300 -0.017 0.000 1.038 31 I CB 1.979 39.925 38.000 -0.090 0.000 1.238 31 I HN 0.531 nan 8.210 nan 0.000 0.420 32 Y N 3.416 124.023 120.300 0.512 0.000 2.364 32 Y HA 0.638 5.190 4.550 0.003 0.000 0.340 32 Y C 0.681 176.773 175.900 0.320 0.000 0.975 32 Y CA -0.489 57.852 58.100 0.401 0.000 1.089 32 Y CB 2.210 40.829 38.460 0.265 0.000 1.192 32 Y HN 0.818 nan 8.280 nan 0.000 0.454 33 S N 0.553 116.255 115.700 0.004 0.000 2.713 33 S HA 0.700 5.171 4.470 0.001 0.000 0.296 33 S C 0.112 174.715 174.600 0.006 0.000 1.114 33 S CA -0.520 57.371 58.200 -0.515 0.000 0.997 33 S CB 0.779 63.300 63.200 -1.132 0.000 1.249 33 S HN 0.658 nan 8.310 nan 0.000 0.534 40 G N 0.986 109.809 108.800 0.038 0.000 2.450 40 G HA2 0.593 4.554 3.960 0.001 0.000 0.273 40 G HA3 0.593 4.554 3.960 0.001 0.000 0.273 40 G C -2.075 172.897 174.900 0.119 0.000 1.221 40 G CA -0.488 44.661 45.100 0.082 0.000 0.900 40 G HN 0.496 nan 8.290 nan 0.000 0.483 41 R N -1.105 119.434 120.500 0.064 0.000 2.670 41 R HA 0.744 5.085 4.340 0.001 0.000 0.289 41 R C -0.924 175.363 176.300 -0.021 0.000 0.965 41 R CA -0.374 55.686 56.100 -0.067 0.000 0.899 41 R CB 1.585 31.737 30.300 -0.247 0.000 1.173 41 R HN 0.691 nan 8.270 nan 0.000 0.456 42 c N 0.440 119.028 118.600 -0.021 0.000 3.277 42 c HA 0.697 5.268 4.570 0.001 0.000 0.367 42 c C -0.668 173.346 174.090 -0.125 0.000 1.949 42 c CA -0.511 55.795 56.329 -0.038 0.000 1.428 42 c CB 2.371 44.879 42.510 -0.002 0.000 2.409 42 c HN 0.875 nan 8.230 nan 0.000 0.460 43 S N 0.167 115.785 115.700 -0.137 0.000 2.536 43 S HA 0.615 5.086 4.470 0.001 0.000 0.298 43 S C -0.985 173.482 174.600 -0.222 0.000 1.083 43 S CA -0.371 57.730 58.200 -0.165 0.000 0.995 43 S CB 1.379 64.514 63.200 -0.109 0.000 1.058 43 S HN 0.597 nan 8.310 nan 0.000 0.488 44 L N 2.710 123.759 121.223 -0.291 0.000 2.410 44 L HA 0.440 4.781 4.340 0.001 0.000 0.273 44 L C 1.268 177.988 176.870 -0.250 0.000 1.152 44 L CA 0.215 54.830 54.840 -0.375 0.000 0.855 44 L CB 0.469 42.227 42.059 -0.500 0.000 1.129 44 L HN 0.887 nan 8.230 nan 0.000 0.463 45 G N 4.375 113.083 108.800 -0.155 0.000 2.624 45 G HA2 0.039 3.999 3.960 0.001 0.000 0.216 45 G HA3 0.039 3.999 3.960 0.001 0.000 0.216 45 G C -0.304 174.294 174.900 -0.503 0.000 1.274 45 G CA 0.128 45.081 45.100 -0.245 0.000 0.856 45 G HN 0.453 nan 8.290 nan 0.000 0.555 46 F N -0.461 119.529 119.950 0.066 0.000 2.601 46 F HA 0.460 4.988 4.527 0.001 0.000 0.309 46 F C -0.089 175.788 175.800 0.127 0.000 1.089 46 F CA -1.147 56.878 58.000 0.042 0.000 0.940 46 F CB 1.711 40.726 39.000 0.025 0.000 1.273 46 F HN -0.043 nan 8.300 nan 0.000 0.450 47 N N -0.197 118.673 118.700 0.284 0.000 2.364 47 N HA 0.113 4.854 4.740 0.001 0.000 0.264 47 N C 0.784 176.516 175.510 0.371 0.000 1.263 47 N CA 0.161 53.441 53.050 0.384 0.000 0.959 47 N CB 0.868 39.533 38.487 0.297 0.000 1.204 47 N HN 0.611 nan 8.380 nan 0.000 0.550 48 S N -1.591 114.024 115.700 -0.140 0.000 2.693 48 S HA -0.037 4.433 4.470 0.001 0.000 0.243 48 S C 0.393 174.879 174.600 -0.190 0.000 0.973 48 S CA 0.231 58.336 58.200 -0.159 0.000 0.969 48 S CB -0.766 62.403 63.200 -0.051 0.000 0.771 48 S HN 0.383 nan 8.310 nan 0.000 0.542 49 T N 2.471 116.884 114.554 -0.234 0.000 2.749 49 T HA 0.440 4.790 4.350 0.001 0.000 0.287 49 T C -0.785 173.695 174.700 -0.367 0.000 0.970 49 T CA -0.346 61.611 62.100 -0.237 0.000 0.980 49 T CB 0.276 69.037 68.868 -0.177 0.000 0.924 49 T HN 0.247 nan 8.240 nan 0.000 0.456 50 Y N 2.429 122.612 120.300 -0.196 0.000 2.334 50 Y HA 0.578 5.129 4.550 0.001 0.000 0.328 50 Y C -0.173 175.714 175.900 -0.022 0.000 1.130 50 Y CA -0.498 57.606 58.100 0.006 0.000 1.163 50 Y CB 0.984 39.460 38.460 0.026 0.000 1.207 50 Y HN 0.604 nan 8.280 nan 0.000 0.471 51 Y N 1.457 122.030 120.300 0.455 0.000 2.728 51 Y HA 0.587 5.138 4.550 0.002 0.000 0.330 51 Y C -1.060 174.999 175.900 0.265 0.000 1.234 51 Y CA -1.768 56.431 58.100 0.165 0.000 1.070 51 Y CB 1.660 40.094 38.460 -0.045 0.000 1.300 51 Y HN 0.409 nan 8.280 nan 0.000 0.467 52 F N -0.440 119.572 119.950 0.104 0.000 2.578 52 F HA 0.835 5.362 4.527 -0.000 0.000 0.311 52 F C -2.089 173.692 175.800 -0.033 0.000 1.094 52 F CA -1.479 56.550 58.000 0.049 0.000 0.923 52 F CB 0.806 39.764 39.000 -0.070 0.000 1.230 52 F HN 0.251 nan 8.300 nan 0.000 0.450 53 L N 2.563 123.959 121.223 0.288 0.000 2.360 53 L HA 0.796 5.137 4.340 0.001 0.000 0.271 53 L C 0.290 177.287 176.870 0.211 0.000 1.057 53 L CA -0.469 54.480 54.840 0.182 0.000 0.803 53 L CB 1.852 44.060 42.059 0.248 0.000 1.207 53 L HN 1.033 nan 8.230 nan 0.000 0.445 54 T N 0.376 114.986 114.554 0.094 0.000 2.648 54 T HA 0.626 4.977 4.350 0.001 0.000 0.304 54 T C -1.322 173.375 174.700 -0.004 0.000 1.312 54 T CA -0.090 62.015 62.100 0.008 0.000 1.023 54 T CB 1.262 70.062 68.868 -0.113 0.000 1.612 54 T HN 0.662 nan 8.240 nan 0.000 0.487 55 A N 0.177 122.921 122.820 -0.127 0.000 2.425 55 A HA 0.555 4.876 4.320 0.001 0.000 0.249 55 A C 1.561 179.009 177.584 -0.227 0.000 1.084 55 A CA 0.436 52.346 52.037 -0.211 0.000 0.781 55 A CB -0.165 18.480 19.000 -0.593 0.000 1.019 55 A HN 1.110 nan 8.150 nan 0.000 0.490 56 G N 0.621 109.364 108.800 -0.096 0.000 2.422 56 G HA2 -0.221 3.739 3.960 0.001 0.000 0.218 56 G HA3 -0.221 3.739 3.960 0.001 0.000 0.218 56 G C 1.239 176.031 174.900 -0.179 0.000 1.140 56 G CA 1.186 46.273 45.100 -0.022 0.000 0.775 56 G HN 1.049 nan 8.290 nan 0.000 0.545 57 H N -0.877 117.877 119.070 -0.526 0.000 2.521 57 H HA 0.024 4.580 4.556 0.001 0.000 0.286 57 H C 1.996 177.134 175.328 -0.317 0.000 1.034 57 H CA 1.108 56.622 56.048 -0.889 0.000 1.278 57 H CB -0.637 28.192 29.762 -1.553 0.000 1.386 57 H HN 0.323 nan 8.280 nan 0.000 0.567 58 c N 1.460 119.800 118.600 -0.434 0.000 2.507 58 c HA -0.023 4.547 4.570 0.001 0.000 0.280 58 c C 2.996 177.237 174.090 0.252 0.000 1.345 58 c CA 1.159 57.462 56.329 -0.044 0.000 1.736 58 c CB -0.437 42.033 42.510 -0.067 0.000 2.060 58 c HN 0.816 nan 8.230 nan 0.000 0.498 59 T N -1.010 113.637 114.554 0.155 0.000 3.023 59 T HA -0.061 4.290 4.350 0.001 0.000 0.266 59 T C 0.393 175.200 174.700 0.178 0.000 1.093 59 T CA 0.773 63.038 62.100 0.276 0.000 1.129 59 T CB -0.340 68.607 68.868 0.131 0.000 0.899 59 T HN 0.527 nan 8.240 nan 0.000 0.491 63 A N 0.307 123.135 122.820 0.012 0.000 2.325 63 A HA 0.817 5.138 4.320 0.001 0.000 0.333 63 A C 1.084 178.623 177.584 -0.075 0.000 1.155 63 A CA 0.594 52.570 52.037 -0.102 0.000 0.814 63 A CB 1.262 20.150 19.000 -0.187 0.000 1.206 63 A HN 0.699 nan 8.150 nan 0.000 0.482 64 T N -1.457 112.996 114.554 -0.168 0.000 3.205 64 T HA 0.207 4.557 4.350 0.001 0.000 0.238 64 T C 0.697 175.281 174.700 -0.193 0.000 0.974 64 T CA 0.981 63.015 62.100 -0.110 0.000 1.246 64 T CB -0.436 68.386 68.868 -0.076 0.000 1.007 64 T HN 0.528 nan 8.240 nan 0.000 0.414 65 T N 1.670 116.002 114.554 -0.371 0.000 2.907 65 T HA 0.554 4.905 4.350 0.001 0.000 0.284 65 T C -1.542 172.607 174.700 -0.917 0.000 1.004 65 T CA -0.512 61.230 62.100 -0.598 0.000 1.063 65 T CB 0.983 69.354 68.868 -0.828 0.000 0.992 65 T HN 0.417 nan 8.240 nan 0.000 0.483 66 W N 1.323 122.274 121.300 -0.582 0.000 2.702 66 W HA 0.604 5.265 4.660 0.003 0.000 0.331 66 W C -0.833 175.477 176.519 -0.347 0.000 1.049 66 W CA -0.751 56.440 57.345 -0.256 0.000 1.230 66 W CB 1.264 30.747 29.460 0.038 0.000 1.408 66 W HN 0.489 nan 8.180 nan 0.000 0.492 67 W N 1.427 122.948 121.300 0.369 0.000 2.799 67 W HA 0.714 5.372 4.660 -0.002 0.000 0.349 67 W C 0.019 176.743 176.519 0.342 0.000 1.100 67 W CA -1.445 56.064 57.345 0.274 0.000 1.174 67 W CB 1.399 30.951 29.460 0.154 0.000 1.427 67 W HN 0.416 nan 8.180 nan 0.000 0.547 79 S N -0.435 114.617 115.700 -1.080 0.000 2.400 79 S HA -0.119 4.352 4.470 0.001 0.000 0.232 79 S C 1.752 176.031 174.600 -0.535 0.000 1.025 79 S CA 1.262 58.858 58.200 -1.007 0.000 0.993 79 S CB -0.646 62.237 63.200 -0.528 0.000 0.808 79 S HN 0.903 nan 8.310 nan 0.000 0.478 80 A N 0.931 123.525 122.820 -0.376 0.000 2.168 80 A HA 0.259 4.580 4.320 0.001 0.000 0.215 80 A C 1.149 178.514 177.584 -0.365 0.000 1.152 80 A CA 0.612 52.477 52.037 -0.285 0.000 0.716 80 A CB -0.543 18.348 19.000 -0.181 0.000 0.794 80 A HN 0.388 nan 8.150 nan 0.000 0.465 81 R N -1.430 118.792 120.500 -0.463 0.000 3.423 81 R HA -0.134 4.207 4.340 0.001 0.000 0.271 81 R C 0.961 177.007 176.300 -0.424 0.000 1.093 81 R CA 1.233 56.845 56.100 -0.814 0.000 0.730 81 R CB -2.830 26.673 30.300 -1.328 0.000 1.190 81 R HN 0.798 nan 8.270 nan 0.000 0.437 82 T N -7.029 107.468 114.554 -0.096 0.000 2.990 82 T HA 0.144 4.495 4.350 0.001 0.000 0.249 82 T C 0.714 175.521 174.700 0.178 0.000 1.039 82 T CA 0.533 62.653 62.100 0.034 0.000 1.036 82 T CB 0.575 69.437 68.868 -0.009 0.000 0.994 82 T HN 0.118 nan 8.240 nan 0.000 0.489 83 T N 3.373 118.072 114.554 0.242 0.000 2.801 83 T HA 0.612 4.963 4.350 0.001 0.000 0.306 83 T C -0.159 174.763 174.700 0.370 0.000 1.020 83 T CA -0.530 61.720 62.100 0.249 0.000 0.948 83 T CB 1.338 70.312 68.868 0.175 0.000 0.962 83 T HN 0.160 nan 8.240 nan 0.000 0.465 84 V N 4.942 125.023 119.914 0.278 0.000 2.775 84 V HA 0.302 4.422 4.120 0.001 0.000 0.299 84 V C 1.077 177.236 176.094 0.110 0.000 1.062 84 V CA -0.295 62.057 62.300 0.088 0.000 1.063 84 V CB 1.147 32.967 31.823 -0.006 0.000 0.994 84 V HN 0.821 nan 8.190 nan 0.000 0.483 85 L N 1.607 122.875 121.223 0.075 0.000 2.453 85 L HA 0.603 4.943 4.340 0.001 0.000 0.190 85 L C 1.078 178.042 176.870 0.157 0.000 1.093 85 L CA 1.072 56.041 54.840 0.215 0.000 0.834 85 L CB 0.317 42.544 42.059 0.280 0.000 1.090 85 L HN 0.891 nan 8.230 nan 0.000 0.489 86 G N -0.751 108.073 108.800 0.041 0.000 2.364 86 G HA2 0.374 4.335 3.960 0.001 0.000 0.286 86 G HA3 0.374 4.335 3.960 0.001 0.000 0.286 86 G C -1.416 173.456 174.900 -0.045 0.000 1.241 86 G CA 0.194 45.277 45.100 -0.028 0.000 0.887 86 G HN 0.032 nan 8.290 nan 0.000 0.484 87 T N -2.094 112.427 114.554 -0.054 0.000 2.900 87 T HA 0.623 4.974 4.350 0.001 0.000 0.295 87 T C -0.126 174.570 174.700 -0.006 0.000 1.044 87 T CA -0.348 61.744 62.100 -0.013 0.000 0.995 87 T CB 1.528 70.370 68.868 -0.044 0.000 1.072 87 T HN 0.665 nan 8.240 nan 0.000 0.473 88 T N 2.713 117.316 114.554 0.082 0.000 2.871 88 T HA 0.148 4.498 4.350 0.001 0.000 0.296 88 T C 1.051 175.739 174.700 -0.020 0.000 0.998 88 T CA -0.131 61.994 62.100 0.042 0.000 1.162 88 T CB 0.415 69.368 68.868 0.141 0.000 0.947 88 T HN 0.727 nan 8.240 nan 0.000 0.536 89 S N 1.573 117.224 115.700 -0.082 0.000 2.512 89 S HA 0.428 4.899 4.470 0.001 0.000 0.216 89 S C 0.885 175.415 174.600 -0.116 0.000 1.006 89 S CA -0.088 58.066 58.200 -0.076 0.000 0.915 89 S CB 0.623 63.791 63.200 -0.054 0.000 0.824 89 S HN 1.012 nan 8.310 nan 0.000 0.497 90 G N 0.125 108.840 108.800 -0.141 0.000 2.667 90 G HA2 0.559 4.519 3.960 0.001 0.000 0.294 90 G HA3 0.559 4.519 3.960 0.001 0.000 0.294 90 G C -1.229 173.705 174.900 0.056 0.000 1.467 90 G CA -0.240 44.833 45.100 -0.046 0.000 0.852 90 G HN 0.088 nan 8.290 nan 0.000 0.521 100 N N -1.775 116.784 118.700 -0.235 0.000 1.712 100 N HA -0.145 4.596 4.740 0.001 0.000 0.212 100 N C 0.202 175.743 175.510 0.052 0.000 0.853 100 N CA 1.826 54.894 53.050 0.030 0.000 4.255 100 N CB -1.161 37.358 38.487 0.054 0.000 0.684 100 N HN 0.499 nan 8.380 nan 0.000 0.241 101 N N 0.514 119.202 118.700 -0.021 0.000 2.906 101 N HA 0.385 5.126 4.740 0.001 0.000 0.327 101 N C -1.385 174.177 175.510 0.086 0.000 1.344 101 N CA -0.113 52.942 53.050 0.007 0.000 0.823 101 N CB 0.881 39.234 38.487 -0.224 0.000 1.351 101 N HN 0.198 nan 8.380 nan 0.000 0.604 102 D N -0.074 120.408 120.400 0.137 0.000 2.823 102 D HA 0.191 4.832 4.640 0.001 0.000 0.255 102 D C -1.680 174.766 176.300 0.243 0.000 1.257 102 D CA -0.182 53.994 54.000 0.294 0.000 0.803 102 D CB -0.298 40.767 40.800 0.443 0.000 1.384 102 D HN 0.450 nan 8.370 nan 0.000 0.541 103 Y N -0.997 119.419 120.300 0.193 0.000 2.571 103 Y HA 0.866 5.416 4.550 0.001 0.000 0.341 103 Y C -0.374 175.627 175.900 0.169 0.000 1.076 103 Y CA -1.357 56.835 58.100 0.152 0.000 1.029 103 Y CB 1.260 39.811 38.460 0.150 0.000 1.308 103 Y HN 0.058 nan 8.280 nan 0.000 0.461 104 G N 1.394 110.414 108.800 0.366 0.000 2.692 104 G HA2 0.640 4.600 3.960 0.001 0.000 0.291 104 G HA3 0.640 4.600 3.960 0.001 0.000 0.291 104 G C -2.393 172.543 174.900 0.061 0.000 1.423 104 G CA -1.007 44.221 45.100 0.214 0.000 0.843 104 G HN 1.033 nan 8.290 nan 0.000 0.486 105 I N 0.365 120.818 120.570 -0.195 0.000 2.686 105 I HA 0.699 4.869 4.170 0.001 0.000 0.295 105 I C -1.233 174.604 176.117 -0.465 0.000 1.114 105 I CA -1.002 60.046 61.300 -0.421 0.000 1.038 105 I CB 2.276 39.779 38.000 -0.828 0.000 1.238 105 I HN 0.324 nan 8.210 nan 0.000 0.420 106 V N 7.051 126.553 119.914 -0.685 0.000 2.487 106 V HA 0.492 4.613 4.120 0.001 0.000 0.298 106 V C -0.146 175.654 176.094 -0.490 0.000 1.028 106 V CA -0.702 61.153 62.300 -0.742 0.000 0.860 106 V CB 1.726 32.634 31.823 -1.524 0.000 0.991 106 V HN 0.715 nan 8.190 nan 0.000 0.427 107 R N 3.148 123.527 120.500 -0.202 0.000 2.265 107 R HA 0.359 4.700 4.340 0.001 0.000 0.314 107 R C -1.142 175.035 176.300 -0.205 0.000 1.053 107 R CA -0.455 55.516 56.100 -0.214 0.000 0.931 107 R CB 0.454 30.659 30.300 -0.158 0.000 1.024 107 R HN 0.641 nan 8.270 nan 0.000 0.457 108 Y N 2.434 122.652 120.300 -0.136 0.000 2.526 108 Y HA -0.025 4.525 4.550 0.000 0.000 0.330 108 Y C 1.525 177.396 175.900 -0.048 0.000 1.156 108 Y CA 0.896 58.986 58.100 -0.016 0.000 1.419 108 Y CB 1.477 39.964 38.460 0.045 0.000 1.250 108 Y HN 0.730 nan 8.280 nan 0.000 0.540 109 T N -1.869 112.773 114.554 0.147 0.000 2.975 109 T HA 0.077 4.427 4.350 0.001 0.000 0.257 109 T C 0.338 175.086 174.700 0.080 0.000 1.003 109 T CA -0.414 61.726 62.100 0.067 0.000 0.932 109 T CB 0.027 68.906 68.868 0.017 0.000 1.087 109 T HN 0.434 nan 8.240 nan 0.000 0.512 110 N N 3.093 121.877 118.700 0.140 0.000 2.401 110 N HA 0.090 4.830 4.740 0.001 0.000 0.255 110 N C 1.255 176.789 175.510 0.040 0.000 1.110 110 N CA 0.451 53.562 53.050 0.101 0.000 0.949 110 N CB 1.694 40.271 38.487 0.151 0.000 1.110 110 N HN 0.435 nan 8.380 nan 0.000 0.490 111 T N -0.623 113.936 114.554 0.007 0.000 3.067 111 T HA -0.083 4.267 4.350 0.001 0.000 0.261 111 T C 1.538 176.199 174.700 -0.065 0.000 1.110 111 T CA 1.451 63.530 62.100 -0.034 0.000 1.113 111 T CB -0.200 68.656 68.868 -0.020 0.000 0.917 111 T HN 0.525 nan 8.240 nan 0.000 0.499 112 T N -0.725 113.803 114.554 -0.043 0.000 3.034 112 T HA 0.361 4.712 4.350 0.001 0.000 0.248 112 T C 0.932 175.591 174.700 -0.068 0.000 1.040 112 T CA -0.504 61.565 62.100 -0.051 0.000 1.107 112 T CB -0.590 68.265 68.868 -0.023 0.000 0.932 112 T HN 0.447 nan 8.240 nan 0.000 0.474 113 I N 4.215 124.752 120.570 -0.054 0.000 2.826 113 I HA 0.126 4.296 4.170 0.001 0.000 0.295 113 I C -2.262 173.776 176.117 -0.133 0.000 1.213 113 I CA -2.040 59.227 61.300 -0.055 0.000 1.436 113 I CB 0.847 38.851 38.000 0.007 0.000 1.348 113 I HN 0.118 nan 8.210 nan 0.000 0.570 114 P HA 0.106 nan 4.420 nan 0.000 0.268 114 P C -1.524 175.685 177.300 -0.153 0.000 1.204 114 P CA -0.004 63.022 63.100 -0.123 0.000 0.768 114 P CB 0.307 31.968 31.700 -0.066 0.000 0.842 115 K N 2.256 122.536 120.400 -0.201 0.000 2.533 115 K HA 0.226 4.547 4.320 0.001 0.000 0.207 115 K C -0.732 175.891 176.600 0.038 0.000 1.052 115 K CA -0.478 55.713 56.287 -0.161 0.000 1.030 115 K CB 0.473 32.715 32.500 -0.429 0.000 1.522 115 K HN 0.379 nan 8.250 nan 0.000 0.543 116 D N 1.171 121.579 120.400 0.014 0.000 2.425 116 D HA -0.008 4.633 4.640 0.001 0.000 0.247 116 D C 0.909 177.175 176.300 -0.057 0.000 1.147 116 D CA 0.187 54.195 54.000 0.013 0.000 0.879 116 D CB 1.360 42.148 40.800 -0.020 0.000 1.179 116 D HN 0.568 nan 8.370 nan 0.000 0.456 117 G N 1.631 110.345 108.800 -0.144 0.000 3.455 117 G HA2 0.252 4.213 3.960 0.001 0.000 0.250 117 G HA3 0.252 4.213 3.960 0.001 0.000 0.250 117 G C 0.472 175.256 174.900 -0.193 0.000 1.071 117 G CA -0.174 44.665 45.100 -0.433 0.000 1.812 117 G HN 0.514 nan 8.290 nan 0.000 0.643 118 T N -3.594 110.884 114.554 -0.126 0.000 2.804 118 T HA 0.612 4.963 4.350 0.001 0.000 0.290 118 T C -1.075 173.539 174.700 -0.143 0.000 1.099 118 T CA -0.784 61.246 62.100 -0.116 0.000 1.011 118 T CB 2.429 71.239 68.868 -0.097 0.000 1.291 118 T HN 0.045 nan 8.240 nan 0.000 0.523 119 V N 1.871 121.651 119.914 -0.223 0.000 2.325 119 V HA 0.658 4.778 4.120 0.001 0.000 0.280 119 V C 1.229 177.201 176.094 -0.203 0.000 1.016 119 V CA 0.502 62.628 62.300 -0.290 0.000 0.818 119 V CB -0.046 31.423 31.823 -0.590 0.000 1.019 119 V HN 1.609 nan 8.190 nan 0.000 0.434 120 G N 4.985 113.711 108.800 -0.124 0.000 2.550 120 G HA2 -0.208 3.752 3.960 0.001 0.000 0.277 120 G HA3 -0.208 3.752 3.960 0.001 0.000 0.277 120 G C 1.003 175.860 174.900 -0.071 0.000 1.190 120 G CA 0.389 45.445 45.100 -0.073 0.000 0.971 120 G HN 1.330 nan 8.290 nan 0.000 0.559 121 G N -0.081 108.688 108.800 -0.051 0.000 2.813 121 G HA2 0.334 4.294 3.960 0.001 0.000 0.209 121 G HA3 0.334 4.294 3.960 0.001 0.000 0.209 121 G C 0.850 175.715 174.900 -0.058 0.000 1.150 121 G CA 1.364 46.438 45.100 -0.044 0.000 0.785 121 G HN 0.820 nan 8.290 nan 0.000 0.535 122 Q N 1.522 121.264 119.800 -0.097 0.000 2.281 122 Q HA 0.206 4.546 4.340 0.001 0.000 0.267 122 Q C -0.607 175.312 176.000 -0.135 0.000 1.053 122 Q CA -0.365 55.366 55.803 -0.120 0.000 0.905 122 Q CB 0.588 29.209 28.738 -0.196 0.000 1.195 122 Q HN 0.128 nan 8.270 nan 0.000 0.398 123 D N 3.233 123.589 120.400 -0.074 0.000 2.382 123 D HA 0.169 4.810 4.640 0.001 0.000 0.245 123 D C -0.596 175.664 176.300 -0.067 0.000 1.120 123 D CA -0.040 53.923 54.000 -0.062 0.000 0.890 123 D CB 0.557 41.340 40.800 -0.028 0.000 1.201 123 D HN 0.467 nan 8.370 nan 0.000 0.433 124 I N 2.696 123.226 120.570 -0.067 0.000 2.436 124 I HA 0.132 4.303 4.170 0.001 0.000 0.289 124 I C 1.171 177.257 176.117 -0.052 0.000 1.010 124 I CA -0.300 60.969 61.300 -0.052 0.000 1.098 124 I CB 1.339 39.319 38.000 -0.032 0.000 1.266 124 I HN 0.552 nan 8.210 nan 0.000 0.434 125 T N 0.512 115.045 114.554 -0.035 0.000 3.004 125 T HA 0.289 4.640 4.350 0.001 0.000 0.266 125 T C 0.413 175.096 174.700 -0.030 0.000 0.986 125 T CA 0.156 62.242 62.100 -0.022 0.000 0.902 125 T CB 0.234 69.099 68.868 -0.004 0.000 1.118 125 T HN 0.637 nan 8.240 nan 0.000 0.522 126 S N -0.161 115.506 115.700 -0.056 0.000 2.636 126 S HA 0.785 5.256 4.470 0.001 0.000 0.266 126 S C -1.508 173.026 174.600 -0.111 0.000 1.147 126 S CA -0.634 57.527 58.200 -0.066 0.000 0.815 126 S CB 1.082 64.259 63.200 -0.038 0.000 1.119 126 S HN 0.928 nan 8.310 nan 0.000 0.470 127 A N 0.120 122.873 122.820 -0.111 0.000 2.380 127 A HA 1.057 5.378 4.320 0.001 0.000 0.315 127 A C -0.118 177.417 177.584 -0.082 0.000 1.101 127 A CA -0.474 51.479 52.037 -0.141 0.000 0.771 127 A CB 1.209 20.106 19.000 -0.171 0.000 1.287 127 A HN 2.241 nan 8.150 nan 0.000 0.436 128 A N 0.959 123.738 122.820 -0.068 0.000 2.602 128 A HA 0.705 5.025 4.320 0.001 0.000 0.290 128 A C -0.868 176.699 177.584 -0.028 0.000 1.114 128 A CA -0.814 51.200 52.037 -0.039 0.000 0.683 128 A CB 0.781 19.766 19.000 -0.026 0.000 1.281 128 A HN 0.855 nan 8.150 nan 0.000 0.416 129 N N 0.369 119.059 118.700 -0.016 0.000 2.499 129 N HA 0.525 5.266 4.740 0.001 0.000 0.281 129 N C 0.145 175.654 175.510 -0.001 0.000 1.098 129 N CA 0.029 53.076 53.050 -0.004 0.000 0.979 129 N CB 1.558 40.044 38.487 -0.001 0.000 1.121 129 N HN 0.925 nan 8.380 nan 0.000 0.466 130 A N 1.378 124.203 122.820 0.008 0.000 2.386 130 A HA 0.446 4.767 4.320 0.001 0.000 0.248 130 A C 0.296 177.884 177.584 0.007 0.000 1.082 130 A CA -0.074 51.965 52.037 0.003 0.000 0.789 130 A CB 0.100 19.108 19.000 0.013 0.000 1.025 130 A HN 0.666 nan 8.150 nan 0.000 0.490 131 T N -1.661 112.892 114.554 -0.001 0.000 2.903 131 T HA 0.542 4.893 4.350 0.001 0.000 0.299 131 T C -0.502 174.198 174.700 0.000 0.000 1.093 131 T CA -0.760 61.341 62.100 0.003 0.000 1.002 131 T CB 0.872 69.739 68.868 -0.002 0.000 1.127 131 T HN 0.616 nan 8.240 nan 0.000 0.488 132 V N 2.180 122.098 119.914 0.006 0.000 2.585 132 V HA 0.453 4.573 4.120 0.001 0.000 0.296 132 V C 1.750 177.842 176.094 -0.004 0.000 1.035 132 V CA 1.542 63.844 62.300 0.004 0.000 1.084 132 V CB 0.069 31.898 31.823 0.009 0.000 0.953 132 V HN 1.571 nan 8.190 nan 0.000 0.483 133 G N 4.100 112.894 108.800 -0.010 0.000 2.195 133 G HA2 -0.268 3.693 3.960 0.001 0.000 0.246 133 G HA3 -0.268 3.693 3.960 0.001 0.000 0.246 133 G C 0.276 175.163 174.900 -0.022 0.000 0.984 133 G CA 0.205 45.297 45.100 -0.014 0.000 0.633 133 G HN 0.672 nan 8.290 nan 0.000 0.525 134 M N 1.791 121.375 119.600 -0.026 0.000 2.238 134 M HA 0.557 5.038 4.480 0.001 0.000 0.350 134 M C 0.772 177.041 176.300 -0.053 0.000 1.321 134 M CA 0.390 55.669 55.300 -0.036 0.000 1.097 134 M CB 0.604 33.182 32.600 -0.037 0.000 1.713 134 M HN 0.713 nan 8.290 nan 0.000 0.455 135 A N 5.860 128.647 122.820 -0.055 0.000 2.362 135 A HA 0.579 4.900 4.320 0.001 0.000 0.276 135 A C -0.504 177.015 177.584 -0.109 0.000 1.153 135 A CA -0.575 51.419 52.037 -0.072 0.000 0.813 135 A CB 0.041 19.006 19.000 -0.058 0.000 1.081 135 A HN 0.868 nan 8.150 nan 0.000 0.507 136 V N 0.056 119.881 119.914 -0.148 0.000 3.141 136 V HA 0.957 5.078 4.120 0.001 0.000 0.312 136 V C -0.259 175.659 176.094 -0.293 0.000 1.157 136 V CA -0.604 61.557 62.300 -0.231 0.000 1.041 136 V CB 1.725 33.395 31.823 -0.256 0.000 1.071 136 V HN 0.758 nan 8.190 nan 0.000 0.441 137 T N 1.818 116.087 114.554 -0.475 0.000 2.916 137 T HA 0.639 4.990 4.350 0.001 0.000 0.298 137 T C -0.802 173.628 174.700 -0.449 0.000 1.031 137 T CA -0.545 61.242 62.100 -0.522 0.000 0.993 137 T CB 1.874 70.193 68.868 -0.915 0.000 1.045 137 T HN 1.013 nan 8.240 nan 0.000 0.454 138 R N 1.660 122.080 120.500 -0.133 0.000 2.740 138 R HA 0.730 5.071 4.340 0.001 0.000 0.282 138 R C -1.037 175.355 176.300 0.154 0.000 0.969 138 R CA -0.906 55.232 56.100 0.063 0.000 0.918 138 R CB 1.608 32.026 30.300 0.196 0.000 1.175 138 R HN 0.622 nan 8.270 nan 0.000 0.464 139 R N 1.857 122.466 120.500 0.181 0.000 2.575 139 R HA 0.543 4.884 4.340 0.001 0.000 0.293 139 R C -1.427 174.919 176.300 0.077 0.000 0.983 139 R CA -0.550 55.632 56.100 0.137 0.000 0.887 139 R CB 2.133 32.509 30.300 0.127 0.000 1.184 139 R HN 0.823 nan 8.270 nan 0.000 0.445 140 G N -0.030 108.812 108.800 0.070 0.000 2.672 140 G HA2 0.214 4.174 3.960 0.001 0.000 0.292 140 G HA3 0.214 4.174 3.960 0.001 0.000 0.292 140 G C 0.289 175.197 174.900 0.014 0.000 1.375 140 G CA -0.356 44.762 45.100 0.029 0.000 0.890 140 G HN 0.599 nan 8.290 nan 0.000 0.476 141 S N -0.793 114.896 115.700 -0.018 0.000 2.481 141 S HA -0.047 4.423 4.470 0.001 0.000 0.231 141 S C 1.677 176.279 174.600 0.004 0.000 0.996 141 S CA 1.978 60.165 58.200 -0.021 0.000 0.942 141 S CB -0.054 63.107 63.200 -0.065 0.000 0.768 141 S HN 0.431 nan 8.310 nan 0.000 0.520 142 T N 1.880 116.441 114.554 0.011 0.000 2.988 142 T HA 0.141 4.492 4.350 0.001 0.000 0.240 142 T C 1.165 175.892 174.700 0.044 0.000 1.014 142 T CA 1.159 63.272 62.100 0.021 0.000 1.155 142 T CB -0.248 68.626 68.868 0.009 0.000 0.872 142 T HN 0.773 nan 8.240 nan 0.000 0.440 157 T N 1.691 116.274 114.554 0.048 0.000 2.767 157 T HA 0.696 5.047 4.350 0.001 0.000 0.284 157 T C -0.933 173.666 174.700 -0.170 0.000 0.973 157 T CA -0.103 62.010 62.100 0.021 0.000 0.996 157 T CB 0.581 69.448 68.868 -0.002 0.000 0.927 157 T HN 0.434 nan 8.240 nan 0.000 0.456 158 H N 0.893 119.970 119.070 0.011 0.000 2.851 158 H HA 0.512 5.069 4.556 0.001 0.000 0.372 158 H C -0.594 174.709 175.328 -0.041 0.000 1.158 158 H CA -0.684 55.361 56.048 -0.004 0.000 1.159 158 H CB 2.298 32.069 29.762 0.015 0.000 1.757 158 H HN 0.504 nan 8.280 nan 0.000 0.546 159 S N 0.181 115.907 115.700 0.043 0.000 2.689 159 S HA 0.855 5.326 4.470 0.001 0.000 0.306 159 S C 0.349 174.942 174.600 -0.012 0.000 1.104 159 S CA -0.195 57.986 58.200 -0.032 0.000 0.973 159 S CB 2.439 65.596 63.200 -0.072 0.000 1.121 159 S HN 0.933 nan 8.310 nan 0.000 0.523 160 G N 0.582 109.353 108.800 -0.049 0.000 2.356 160 G HA2 0.513 4.474 3.960 0.001 0.000 0.281 160 G HA3 0.513 4.474 3.960 0.001 0.000 0.281 160 G C -1.426 173.439 174.900 -0.059 0.000 1.246 160 G CA -0.043 45.036 45.100 -0.035 0.000 0.889 160 G HN 1.171 nan 8.290 nan 0.000 0.486 161 S N -1.505 114.166 115.700 -0.048 0.000 2.595 161 S HA 0.725 5.196 4.470 0.001 0.000 0.281 161 S C -0.800 173.770 174.600 -0.049 0.000 1.117 161 S CA -0.687 57.482 58.200 -0.053 0.000 0.873 161 S CB 1.794 64.972 63.200 -0.036 0.000 1.108 161 S HN 1.150 nan 8.310 nan 0.000 0.477 162 V N 2.677 122.562 119.914 -0.049 0.000 2.470 162 V HA 0.285 4.406 4.120 0.001 0.000 0.276 162 V C 1.576 177.661 176.094 -0.015 0.000 1.040 162 V CA 0.534 62.816 62.300 -0.031 0.000 1.008 162 V CB 0.593 32.401 31.823 -0.026 0.000 0.990 162 V HN 1.197 nan 8.190 nan 0.000 0.477 163 T N 1.313 115.861 114.554 -0.010 0.000 3.014 163 T HA 0.605 4.955 4.350 0.001 0.000 0.250 163 T C 0.390 175.097 174.700 0.013 0.000 1.060 163 T CA 0.486 62.583 62.100 -0.006 0.000 1.040 163 T CB 0.513 69.370 68.868 -0.019 0.000 0.971 163 T HN 1.036 nan 8.240 nan 0.000 0.497 164 A N 0.330 123.168 122.820 0.030 0.000 2.586 164 A HA 0.711 5.032 4.320 0.001 0.000 0.291 164 A C -1.865 175.768 177.584 0.081 0.000 1.062 164 A CA -1.010 51.059 52.037 0.054 0.000 0.666 164 A CB 0.732 19.772 19.000 0.067 0.000 1.281 164 A HN 0.297 nan 8.150 nan 0.000 0.421 165 L N 0.254 121.526 121.223 0.082 0.000 2.301 165 L HA 0.589 4.930 4.340 0.001 0.000 0.264 165 L C 0.649 177.581 176.870 0.103 0.000 1.016 165 L CA -0.833 54.064 54.840 0.095 0.000 0.821 165 L CB 1.639 43.739 42.059 0.068 0.000 1.346 165 L HN 1.032 nan 8.230 nan 0.000 0.429 166 N N 0.671 119.438 118.700 0.112 0.000 2.727 166 N HA -0.183 4.558 4.740 0.001 0.000 0.249 166 N C -0.568 175.008 175.510 0.109 0.000 1.048 166 N CA 0.764 53.877 53.050 0.105 0.000 0.714 166 N CB -0.350 38.183 38.487 0.077 0.000 0.959 166 N HN 0.801 nan 8.380 nan 0.000 0.544 167 A N -0.317 122.584 122.820 0.135 0.000 2.340 167 A HA 0.581 4.902 4.320 0.001 0.000 0.268 167 A C 0.480 178.062 177.584 -0.003 0.000 1.100 167 A CA 0.275 52.378 52.037 0.110 0.000 0.803 167 A CB 0.644 19.798 19.000 0.257 0.000 1.043 167 A HN 0.334 nan 8.150 nan 0.000 0.488 168 T N 1.649 116.154 114.554 -0.081 0.000 2.771 168 T HA 0.513 4.863 4.350 0.001 0.000 0.281 168 T C -0.506 173.935 174.700 -0.433 0.000 0.982 168 T CA -0.209 61.763 62.100 -0.213 0.000 0.978 168 T CB 0.884 69.696 68.868 -0.092 0.000 0.930 168 T HN 0.446 nan 8.240 nan 0.000 0.447 169 V N 4.332 123.865 119.914 -0.634 0.000 2.409 169 V HA 0.469 4.590 4.120 0.001 0.000 0.291 169 V C -0.067 175.533 176.094 -0.824 0.000 1.020 169 V CA -1.098 60.684 62.300 -0.863 0.000 0.848 169 V CB 1.585 32.690 31.823 -1.197 0.000 0.990 169 V HN 0.745 nan 8.190 nan 0.000 0.430 170 N N 3.055 121.374 118.700 -0.635 0.000 2.457 170 N HA 0.313 5.053 4.740 0.001 0.000 0.250 170 N C -0.261 175.010 175.510 -0.397 0.000 0.982 170 N CA -0.397 52.382 53.050 -0.453 0.000 0.941 170 N CB 0.900 39.226 38.487 -0.268 0.000 1.120 170 N HN 0.544 nan 8.380 nan 0.000 0.505 171 Y N 2.244 122.461 120.300 -0.137 0.000 2.466 171 Y HA 0.331 4.882 4.550 0.002 0.000 0.272 171 Y C 1.632 177.499 175.900 -0.054 0.000 1.169 171 Y CA 0.376 58.430 58.100 -0.077 0.000 1.285 171 Y CB -0.272 38.176 38.460 -0.021 0.000 1.078 171 Y HN 0.723 nan 8.280 nan 0.000 0.523 172 G N -0.709 108.111 108.800 0.033 0.000 2.746 172 G HA2 0.161 4.122 3.960 0.001 0.000 0.685 172 G HA3 0.161 4.122 3.960 0.001 0.000 0.685 172 G C 0.657 175.571 174.900 0.023 0.000 1.350 172 G CA -0.374 44.736 45.100 0.016 0.000 0.837 172 G HN 0.978 nan 8.290 nan 0.000 0.564 173 G N -1.072 107.733 108.800 0.009 0.000 2.233 173 G HA2 0.337 4.298 3.960 0.001 0.000 0.270 173 G HA3 0.337 4.298 3.960 0.001 0.000 0.270 173 G C 2.026 176.924 174.900 -0.002 0.000 1.011 173 G CA 1.167 46.273 45.100 0.010 0.000 0.762 173 G HN 3.156 nan 8.290 nan 0.000 0.511 174 G N -1.342 107.444 108.800 -0.022 0.000 2.176 174 G HA2 -0.225 3.736 3.960 0.001 0.000 0.253 174 G HA3 -0.225 3.736 3.960 0.001 0.000 0.253 174 G C -0.001 174.850 174.900 -0.082 0.000 0.979 174 G CA 0.493 45.568 45.100 -0.041 0.000 0.641 174 G HN 0.792 nan 8.290 nan 0.000 0.530 175 D N 1.164 121.520 120.400 -0.074 0.000 2.522 175 D HA 0.455 5.096 4.640 0.001 0.000 0.218 175 D C 0.205 176.395 176.300 -0.183 0.000 1.149 175 D CA 0.149 54.062 54.000 -0.144 0.000 0.981 175 D CB 1.201 42.020 40.800 0.031 0.000 1.041 175 D HN 0.182 nan 8.370 nan 0.000 0.518 176 V N 1.921 121.658 119.914 -0.295 0.000 2.459 176 V HA 0.409 4.530 4.120 0.001 0.000 0.295 176 V C 0.386 176.113 176.094 -0.612 0.000 1.029 176 V CA -0.932 61.088 62.300 -0.466 0.000 0.874 176 V CB 2.013 33.550 31.823 -0.477 0.000 0.985 176 V HN 0.260 nan 8.190 nan 0.000 0.438 177 V N 2.720 122.243 119.914 -0.652 0.000 2.628 177 V HA 0.761 4.881 4.120 0.001 0.000 0.306 177 V C -1.322 174.405 176.094 -0.613 0.000 1.045 177 V CA -0.646 61.381 62.300 -0.455 0.000 0.905 177 V CB 1.619 33.386 31.823 -0.093 0.000 0.997 177 V HN 0.668 nan 8.190 nan 0.000 0.436 178 Y N 1.479 121.745 120.300 -0.057 0.000 2.598 178 Y HA 0.783 5.334 4.550 0.001 0.000 0.340 178 Y C 1.225 177.133 175.900 0.014 0.000 1.038 178 Y CA -0.126 57.951 58.100 -0.039 0.000 1.100 178 Y CB 2.036 40.474 38.460 -0.037 0.000 1.281 178 Y HN 1.190 nan 8.280 nan 0.000 0.488 179 G N 1.282 110.199 108.800 0.195 0.000 2.221 179 G HA2 -0.224 3.737 3.960 0.001 0.000 0.265 179 G HA3 -0.224 3.737 3.960 0.001 0.000 0.265 179 G C -0.324 174.670 174.900 0.157 0.000 1.041 179 G CA -0.287 44.904 45.100 0.152 0.000 0.807 179 G HN 0.264 nan 8.290 nan 0.000 0.502 180 M N -0.286 119.407 119.600 0.155 0.000 2.288 180 M HA 0.473 4.954 4.480 0.001 0.000 0.334 180 M C 0.989 177.454 176.300 0.275 0.000 1.150 180 M CA -0.818 54.616 55.300 0.223 0.000 1.118 180 M CB 0.776 33.500 32.600 0.207 0.000 1.501 180 M HN 0.090 nan 8.290 nan 0.000 0.462 181 I N 2.046 122.805 120.570 0.314 0.000 2.371 181 I HA 0.282 4.452 4.170 0.001 0.000 0.290 181 I C 0.609 176.916 176.117 0.317 0.000 1.028 181 I CA -0.243 61.220 61.300 0.271 0.000 1.345 181 I CB 0.625 38.770 38.000 0.242 0.000 1.407 181 I HN 0.567 nan 8.210 nan 0.000 0.501 182 R N 4.927 125.536 120.500 0.182 0.000 2.474 182 R HA 0.658 4.998 4.340 0.001 0.000 0.295 182 R C -0.618 175.659 176.300 -0.040 0.000 0.980 182 R CA -0.247 55.822 56.100 -0.051 0.000 0.934 182 R CB 1.514 31.786 30.300 -0.046 0.000 1.101 182 R HN 0.835 nan 8.270 nan 0.000 0.469 183 T N 0.046 114.544 114.554 -0.094 0.000 2.787 183 T HA 0.379 4.730 4.350 0.001 0.000 0.297 183 T C -0.748 173.917 174.700 -0.058 0.000 1.221 183 T CA -1.119 60.968 62.100 -0.021 0.000 1.006 183 T CB 1.378 70.298 68.868 0.086 0.000 1.328 183 T HN 0.697 nan 8.240 nan 0.000 0.509 191 c N 2.553 121.146 118.600 -0.012 0.000 2.480 191 c HA 0.784 5.355 4.570 0.001 0.000 0.344 191 c C -2.304 171.732 174.090 -0.090 0.000 1.380 191 c CA -1.771 54.511 56.329 -0.080 0.000 2.386 191 c CB 0.295 42.711 42.510 -0.156 0.000 2.210 191 c HN 0.684 nan 8.230 nan 0.000 0.640 192 P HA 0.398 nan 4.420 nan 0.000 0.271 192 P C 0.841 178.135 177.300 -0.009 0.000 1.233 192 P CA 2.086 65.177 63.100 -0.016 0.000 0.764 192 P CB 0.483 32.175 31.700 -0.013 0.000 0.825 193 G N 3.401 112.196 108.800 -0.007 0.000 2.278 193 G HA2 -0.199 3.762 3.960 0.001 0.000 0.210 193 G HA3 -0.199 3.762 3.960 0.001 0.000 0.210 193 G C 0.864 175.750 174.900 -0.024 0.000 1.000 193 G CA -0.158 44.931 45.100 -0.018 0.000 0.635 193 G HN 0.433 nan 8.290 nan 0.000 0.495 194 D N 1.272 121.664 120.400 -0.012 0.000 2.317 194 D HA 0.200 4.841 4.640 0.001 0.000 0.211 194 D C 1.460 177.757 176.300 -0.004 0.000 0.966 194 D CA 0.796 54.793 54.000 -0.006 0.000 0.876 194 D CB 0.020 40.822 40.800 0.002 0.000 0.927 194 D HN 0.349 nan 8.370 nan 0.000 0.519 195 S N -0.665 115.040 115.700 0.008 0.000 2.573 195 S HA 0.245 4.716 4.470 0.001 0.000 0.297 195 S C 1.573 176.144 174.600 -0.047 0.000 1.280 195 S CA 0.904 59.120 58.200 0.028 0.000 1.061 195 S CB 0.666 63.949 63.200 0.138 0.000 0.812 195 S HN 0.488 nan 8.310 nan 0.000 0.500 196 G N 2.504 111.279 108.800 -0.042 0.000 2.234 196 G HA2 -0.220 3.741 3.960 0.001 0.000 0.260 196 G HA3 -0.220 3.741 3.960 0.001 0.000 0.260 196 G C 0.471 175.351 174.900 -0.033 0.000 0.987 196 G CA 0.105 45.174 45.100 -0.051 0.000 0.625 196 G HN 1.155 nan 8.290 nan 0.000 0.532 197 G N 0.933 109.721 108.800 -0.020 0.000 2.636 197 G HA2 0.527 4.488 3.960 0.001 0.000 0.246 197 G HA3 0.527 4.488 3.960 0.001 0.000 0.246 197 G C -1.647 173.238 174.900 -0.024 0.000 1.216 197 G CA -0.062 45.008 45.100 -0.051 0.000 0.854 197 G HN 0.368 nan 8.290 nan 0.000 0.572 198 P HA 0.254 nan 4.420 nan 0.000 0.278 198 P C -0.887 176.475 177.300 0.104 0.000 1.238 198 P CA -0.511 62.416 63.100 -0.289 0.000 0.794 198 P CB 1.758 32.914 31.700 -0.905 0.000 0.955 199 L N 5.132 126.476 121.223 0.202 0.000 2.325 199 L HA 0.508 4.849 4.340 0.001 0.000 0.281 199 L C -0.881 176.134 176.870 0.242 0.000 1.004 199 L CA -0.743 54.099 54.840 0.003 0.000 0.823 199 L CB 0.588 42.356 42.059 -0.484 0.000 1.236 199 L HN 0.374 nan 8.230 nan 0.000 0.415 200 Y N 1.706 122.028 120.300 0.037 0.000 2.665 200 Y HA 0.835 5.386 4.550 0.001 0.000 0.336 200 Y C -0.785 175.118 175.900 0.005 0.000 1.085 200 Y CA -1.474 56.676 58.100 0.084 0.000 1.096 200 Y CB 1.694 40.250 38.460 0.160 0.000 1.301 200 Y HN 0.427 nan 8.280 nan 0.000 0.493 201 S N 1.536 117.312 115.700 0.126 0.000 2.620 201 S HA 0.610 5.081 4.470 0.001 0.000 0.244 201 S C -0.206 174.460 174.600 0.109 0.000 1.192 201 S CA 0.156 58.357 58.200 0.002 0.000 1.148 201 S CB -0.405 62.781 63.200 -0.023 0.000 1.106 201 S HN 2.001 nan 8.310 nan 0.000 0.474 208 R N 1.614 122.163 120.500 0.082 0.000 2.265 208 R HA 0.809 5.149 4.340 0.001 0.000 0.319 208 R C 0.070 176.408 176.300 0.063 0.000 1.006 208 R CA -0.301 55.820 56.100 0.036 0.000 0.880 208 R CB 1.422 31.735 30.300 0.021 0.000 1.077 208 R HN 0.407 nan 8.270 nan 0.000 0.454 209 A N 4.164 126.933 122.820 -0.084 0.000 2.409 209 A HA 0.257 4.577 4.320 0.001 0.000 0.262 209 A C 0.725 178.243 177.584 -0.109 0.000 1.113 209 A CA -0.351 51.545 52.037 -0.236 0.000 0.790 209 A CB 0.213 18.625 19.000 -0.981 0.000 1.046 209 A HN 0.705 nan 8.150 nan 0.000 0.496 210 I N 1.343 121.956 120.570 0.072 0.000 3.673 210 I HA 0.270 4.440 4.170 0.001 0.000 0.281 210 I C 1.199 177.378 176.117 0.103 0.000 1.182 210 I CA 1.276 62.603 61.300 0.046 0.000 1.391 210 I CB -0.765 37.241 38.000 0.011 0.000 1.383 210 I HN 0.702 nan 8.210 nan 0.000 0.456 211 G N 1.206 110.144 108.800 0.230 0.000 2.663 211 G HA2 0.674 4.635 3.960 0.001 0.000 0.299 211 G HA3 0.674 4.635 3.960 0.001 0.000 0.299 211 G C -1.835 173.340 174.900 0.459 0.000 1.372 211 G CA -0.463 44.822 45.100 0.308 0.000 0.781 211 G HN -0.034 nan 8.290 nan 0.000 0.491 212 L N 0.709 122.208 121.223 0.460 0.000 2.362 212 L HA 0.438 4.779 4.340 0.001 0.000 0.275 212 L C 0.179 177.291 176.870 0.404 0.000 0.998 212 L CA -0.808 54.263 54.840 0.385 0.000 0.820 212 L CB 2.311 44.547 42.059 0.295 0.000 1.270 212 L HN 0.457 nan 8.230 nan 0.000 0.415 213 T N 0.681 115.421 114.554 0.309 0.000 2.867 213 T HA 0.000 4.351 4.350 0.001 0.000 0.297 213 T C 0.829 175.533 174.700 0.007 0.000 0.989 213 T CA 0.309 62.405 62.100 -0.007 0.000 1.159 213 T CB 1.220 70.098 68.868 0.017 0.000 0.928 213 T HN 0.770 nan 8.240 nan 0.000 0.538 214 S N 2.161 117.832 115.700 -0.049 0.000 2.655 214 S HA 0.600 5.070 4.470 0.001 0.000 0.231 214 S C 0.851 175.498 174.600 0.079 0.000 1.044 214 S CA 0.651 58.946 58.200 0.160 0.000 0.910 214 S CB 0.090 63.451 63.200 0.269 0.000 0.833 214 S HN 1.068 nan 8.310 nan 0.000 0.581 215 G N -1.461 107.390 108.800 0.085 0.000 2.340 215 G HA2 0.528 4.489 3.960 0.001 0.000 0.299 215 G HA3 0.528 4.489 3.960 0.001 0.000 0.299 215 G C -0.175 174.879 174.900 0.257 0.000 1.291 215 G CA 0.027 45.190 45.100 0.105 0.000 0.841 215 G HN 1.295 nan 8.290 nan 0.000 0.500 216 G N -1.328 107.644 108.800 0.286 0.000 2.491 216 G HA2 0.714 4.675 3.960 0.001 0.000 0.183 216 G HA3 0.714 4.675 3.960 0.001 0.000 0.183 216 G C -0.286 174.719 174.900 0.176 0.000 1.221 216 G CA 1.000 46.297 45.100 0.328 0.000 0.996 216 G HN 2.357 nan 8.290 nan 0.000 0.474 217 S N -1.487 114.275 115.700 0.103 0.000 2.671 217 S HA 0.967 5.438 4.470 0.001 0.000 0.277 217 S C 0.546 175.158 174.600 0.019 0.000 1.165 217 S CA 0.550 58.786 58.200 0.060 0.000 0.822 217 S CB 1.364 64.607 63.200 0.071 0.000 1.150 217 S HN 2.933 nan 8.310 nan 0.000 0.479 218 G N 0.991 109.797 108.800 0.011 0.000 2.632 218 G HA2 0.166 4.127 3.960 0.001 0.000 0.224 218 G HA3 0.166 4.127 3.960 0.001 0.000 0.224 218 G C -0.804 174.085 174.900 -0.017 0.000 1.341 218 G CA 0.230 45.327 45.100 -0.005 0.000 0.880 218 G HN 2.145 nan 8.290 nan 0.000 0.566 219 N N -3.500 115.183 118.700 -0.028 0.000 3.020 219 N HA 0.491 5.231 4.740 0.001 0.000 0.248 219 N C 0.558 176.030 175.510 -0.063 0.000 1.480 219 N CA 0.067 53.091 53.050 -0.044 0.000 0.874 219 N CB 0.714 39.184 38.487 -0.029 0.000 1.433 219 N HN 0.817 nan 8.380 nan 0.000 0.530 220 c N -0.950 117.593 118.600 -0.096 0.000 2.448 220 c HA 0.076 4.647 4.570 0.001 0.000 0.280 220 c C 2.610 176.681 174.090 -0.032 0.000 1.398 220 c CA 1.113 57.366 56.329 -0.125 0.000 1.774 220 c CB -1.323 41.026 42.510 -0.269 0.000 1.888 220 c HN 0.820 nan 8.230 nan 0.000 0.519 221 S N 1.556 117.247 115.700 -0.015 0.000 2.345 221 S HA -0.104 4.367 4.470 0.001 0.000 0.219 221 S C 1.990 176.594 174.600 0.006 0.000 1.031 221 S CA 2.007 60.211 58.200 0.007 0.000 0.984 221 S CB -0.210 62.994 63.200 0.007 0.000 0.874 221 S HN 0.726 nan 8.310 nan 0.000 0.451 222 S N -0.019 115.680 115.700 -0.002 0.000 2.575 222 S HA 0.531 5.002 4.470 0.001 0.000 0.215 222 S C 0.930 175.528 174.600 -0.003 0.000 0.966 222 S CA 0.286 58.486 58.200 -0.000 0.000 0.911 222 S CB -0.200 63.000 63.200 -0.000 0.000 0.780 222 S HN 1.217 nan 8.310 nan 0.000 0.514 223 G N -0.870 107.924 108.800 -0.010 0.000 2.663 223 G HA2 0.429 4.389 3.960 0.001 0.000 0.686 223 G HA3 0.429 4.389 3.960 0.001 0.000 0.686 223 G C -0.297 174.591 174.900 -0.020 0.000 1.246 223 G CA -0.574 44.518 45.100 -0.012 0.000 0.795 223 G HN 1.273 nan 8.290 nan 0.000 0.627 224 G N -1.249 107.535 108.800 -0.026 0.000 2.606 224 G HA2 0.898 4.858 3.960 0.001 0.000 0.300 224 G HA3 0.898 4.858 3.960 0.001 0.000 0.300 224 G C -0.980 173.893 174.900 -0.045 0.000 1.360 224 G CA 0.538 45.620 45.100 -0.031 0.000 0.783 224 G HN 1.304 nan 8.290 nan 0.000 0.484 225 T N 0.895 115.410 114.554 -0.065 0.000 2.840 225 T HA 0.680 5.031 4.350 0.001 0.000 0.287 225 T C -0.652 173.927 174.700 -0.203 0.000 0.991 225 T CA -0.219 61.792 62.100 -0.150 0.000 0.964 225 T CB 1.571 70.338 68.868 -0.169 0.000 0.954 225 T HN 0.532 nan 8.240 nan 0.000 0.438 226 T N 3.358 117.768 114.554 -0.240 0.000 2.841 226 T HA 0.652 5.003 4.350 0.001 0.000 0.283 226 T C -0.862 173.603 174.700 -0.392 0.000 1.000 226 T CA -0.504 61.439 62.100 -0.261 0.000 0.977 226 T CB 0.685 69.431 68.868 -0.203 0.000 0.979 226 T HN 0.325 nan 8.240 nan 0.000 0.446 227 F N 2.052 121.878 119.950 -0.207 0.000 2.450 227 F HA 0.729 5.257 4.527 0.001 0.000 0.332 227 F C -0.391 175.226 175.800 -0.305 0.000 1.093 227 F CA -0.992 56.967 58.000 -0.067 0.000 1.003 227 F CB 1.129 40.130 39.000 0.001 0.000 1.151 227 F HN 0.431 nan 8.300 nan 0.000 0.474 228 F N 0.389 120.508 119.950 0.282 0.000 2.563 228 F HA 0.434 4.962 4.527 0.001 0.000 0.316 228 F C -0.281 175.657 175.800 0.229 0.000 1.076 228 F CA -1.187 56.949 58.000 0.227 0.000 0.921 228 F CB 1.773 40.871 39.000 0.164 0.000 1.209 228 F HN 0.277 nan 8.300 nan 0.000 0.462 229 Q N 3.762 123.802 119.800 0.399 0.000 2.267 229 Q HA 0.434 4.775 4.340 0.001 0.000 0.255 229 Q C -2.801 173.376 176.000 0.295 0.000 0.923 229 Q CA -1.983 54.019 55.803 0.332 0.000 0.925 229 Q CB 1.420 30.367 28.738 0.348 0.000 1.195 229 Q HN 0.147 nan 8.270 nan 0.000 0.417 230 P HA -0.069 nan 4.420 nan 0.000 0.267 230 P C 0.086 177.448 177.300 0.103 0.000 1.209 230 P CA 0.023 63.212 63.100 0.147 0.000 0.763 230 P CB 1.041 32.806 31.700 0.108 0.000 0.816 231 V N 3.848 123.809 119.914 0.079 0.000 2.626 231 V HA -0.196 3.924 4.120 0.001 0.000 0.252 231 V C 1.945 177.989 176.094 -0.083 0.000 1.067 231 V CA 2.807 65.116 62.300 0.016 0.000 1.081 231 V CB -1.258 30.558 31.823 -0.011 0.000 0.686 231 V HN 0.679 nan 8.190 nan 0.000 0.468 232 T N -2.362 112.150 114.554 -0.069 0.000 2.759 232 T HA -0.268 4.083 4.350 0.001 0.000 0.269 232 T C 1.681 176.304 174.700 -0.128 0.000 1.042 232 T CA 1.831 63.877 62.100 -0.091 0.000 1.140 232 T CB -0.512 68.322 68.868 -0.056 0.000 0.864 232 T HN 0.623 nan 8.240 nan 0.000 0.455 233 E N 1.727 121.854 120.200 -0.122 0.000 2.110 233 E HA 0.033 4.384 4.350 0.001 0.000 0.193 233 E C 2.024 178.345 176.600 -0.464 0.000 0.988 233 E CA 0.863 57.157 56.400 -0.177 0.000 0.804 233 E CB -0.282 29.395 29.700 -0.039 0.000 0.745 233 E HN 0.664 nan 8.360 nan 0.000 0.458 234 A N 0.784 123.230 122.820 -0.622 0.000 2.233 234 A HA 0.041 4.361 4.320 0.001 0.000 0.230 234 A C 1.458 178.729 177.584 -0.522 0.000 1.347 234 A CA 0.617 52.056 52.037 -0.996 0.000 1.087 234 A CB -0.578 18.000 19.000 -0.703 0.000 0.871 234 A HN 0.156 nan 8.150 nan 0.000 0.519 235 S N -1.069 114.515 115.700 -0.192 0.000 2.862 235 S HA -0.454 4.017 4.470 0.001 0.000 0.370 235 S C 2.022 176.509 174.600 -0.189 0.000 1.604 235 S CA 2.623 60.731 58.200 -0.153 0.000 1.100 235 S CB -1.010 62.114 63.200 -0.127 0.000 0.976 235 S HN 1.481 nan 8.310 nan 0.000 0.479 236 A N -0.829 121.788 122.820 -0.339 0.000 1.908 236 A HA -0.053 4.268 4.320 0.001 0.000 0.218 236 A C 1.683 179.080 177.584 -0.311 0.000 1.181 236 A CA 2.022 53.824 52.037 -0.391 0.000 0.627 236 A CB -0.663 17.953 19.000 -0.639 0.000 0.818 236 A HN 0.751 nan 8.150 nan 0.000 0.445 237 Y N -0.988 119.232 120.300 -0.133 0.000 2.482 237 Y HA 0.374 4.925 4.550 0.002 0.000 0.270 237 Y C 1.792 177.604 175.900 -0.147 0.000 1.152 237 Y CA -0.458 57.548 58.100 -0.157 0.000 1.292 237 Y CB -0.608 37.707 38.460 -0.242 0.000 1.070 237 Y HN 0.424 nan 8.280 nan 0.000 0.528 238 G N 1.096 109.898 108.800 0.003 0.000 2.273 238 G HA2 -0.186 3.775 3.960 0.001 0.000 0.280 238 G HA3 -0.186 3.775 3.960 0.001 0.000 0.280 238 G C 0.017 174.913 174.900 -0.007 0.000 1.047 238 G CA 0.382 45.477 45.100 -0.009 0.000 0.869 238 G HN 0.440 nan 8.290 nan 0.000 0.502 239 V N -3.074 116.835 119.914 -0.008 0.000 3.103 239 V HA 1.022 5.142 4.120 0.001 0.000 0.318 239 V C 0.224 176.327 176.094 0.015 0.000 1.114 239 V CA -0.157 62.148 62.300 0.008 0.000 1.020 239 V CB 2.048 33.871 31.823 -0.001 0.000 1.085 239 V HN 1.519 nan 8.190 nan 0.000 0.446 240 S N 0.105 115.836 115.700 0.051 0.000 2.588 240 S HA 0.808 5.279 4.470 0.001 0.000 0.275 240 S C -0.418 174.249 174.600 0.111 0.000 1.130 240 S CA -0.264 57.963 58.200 0.046 0.000 0.855 240 S CB 1.244 64.465 63.200 0.035 0.000 1.116 240 S HN 2.132 nan 8.310 nan 0.000 0.472 241 V N 0.231 120.169 119.914 0.040 0.000 3.133 241 V HA 0.806 4.927 4.120 0.001 0.000 0.305 241 V C -0.431 175.741 176.094 0.130 0.000 1.084 241 V CA -0.380 61.934 62.300 0.022 0.000 1.089 241 V CB -0.294 31.449 31.823 -0.134 0.000 1.073 241 V HN 1.255 nan 8.190 nan 0.000 0.477 242 Y N 0.000 120.330 120.300 0.051 0.000 2.660 242 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 242 Y CA 0.000 58.132 58.100 0.054 0.000 1.940 242 Y CB 0.000 38.509 38.460 0.082 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758