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 2qeo_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETVQDcENKL PPSLKSRLcE IRRYEIIEGP EMDKHIHcVM RALDFVYEDG DATA SEQUENCE RGDYHKLYDP LNIIELDKRH DVNLEKcIGE CVQVPTSERA HVFYKcLLKS DATA SEQUENCE TTGRTFKKVF DLMELKKAGK VPQHQRYTAE FVQIMKDYDK ALNc 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.595 176.600 -0.008 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.705 29.700 0.009 0.000 0.812 2 T N -0.843 113.714 114.554 0.005 0.000 2.923 2 T HA 0.358 4.709 4.350 0.003 0.000 0.281 2 T C 1.340 176.054 174.700 0.024 0.000 0.995 2 T CA -0.504 61.598 62.100 0.004 0.000 0.985 2 T CB 1.410 70.291 68.868 0.022 0.000 1.114 2 T HN 0.163 nan 8.240 nan 0.000 0.548 3 V N 1.283 121.215 119.914 0.030 0.000 2.332 3 V HA -0.205 3.917 4.120 0.003 0.000 0.248 3 V C 2.996 179.161 176.094 0.118 0.000 1.055 3 V CA 1.974 64.320 62.300 0.078 0.000 1.038 3 V CB -1.055 30.835 31.823 0.112 0.000 0.651 3 V HN 0.856 nan 8.190 nan 0.000 0.450 4 Q N -0.452 119.415 119.800 0.112 0.000 2.002 4 Q HA -0.263 4.078 4.340 0.003 0.000 0.204 4 Q C 2.155 178.202 176.000 0.077 0.000 0.988 4 Q CA 2.041 57.904 55.803 0.100 0.000 0.843 4 Q CB -0.370 28.421 28.738 0.089 0.000 0.908 4 Q HN 0.616 nan 8.270 nan 0.000 0.420 5 D N 0.130 120.567 120.400 0.061 0.000 2.154 5 D HA -0.213 4.428 4.640 0.003 0.000 0.190 5 D C 2.015 178.357 176.300 0.070 0.000 1.003 5 D CA 1.435 55.466 54.000 0.051 0.000 0.849 5 D CB -0.656 40.167 40.800 0.039 0.000 0.942 5 D HN 0.335 nan 8.370 nan 0.000 0.446 6 c N 0.803 119.460 118.600 0.095 0.000 2.413 6 c HA -0.116 4.456 4.570 0.003 0.000 0.276 6 c C 2.585 176.794 174.090 0.199 0.000 1.248 6 c CA 0.485 56.905 56.329 0.152 0.000 1.742 6 c CB -0.978 41.617 42.510 0.143 0.000 2.017 6 c HN 0.425 nan 8.230 nan 0.000 0.481 7 E N 0.902 121.214 120.200 0.188 0.000 2.150 7 E HA -0.150 4.201 4.350 0.003 0.000 0.193 7 E C 1.757 178.367 176.600 0.017 0.000 0.985 7 E CA 0.837 57.294 56.400 0.094 0.000 0.814 7 E CB -0.218 29.542 29.700 0.100 0.000 0.752 7 E HN 0.618 nan 8.360 nan 0.000 0.466 8 N N 1.371 120.091 118.700 0.032 0.000 2.244 8 N HA -0.141 4.600 4.740 0.003 0.000 0.183 8 N C 1.349 176.862 175.510 0.006 0.000 1.016 8 N CA 1.037 54.094 53.050 0.012 0.000 0.866 8 N CB -0.064 38.433 38.487 0.017 0.000 0.980 8 N HN 0.296 nan 8.380 nan 0.000 0.430 9 K N 0.389 120.801 120.400 0.019 0.000 2.469 9 K HA 0.167 4.488 4.320 0.003 0.000 0.201 9 K C 0.132 176.730 176.600 -0.003 0.000 1.028 9 K CA -0.122 56.173 56.287 0.015 0.000 1.170 9 K CB -0.015 32.504 32.500 0.031 0.000 0.874 9 K HN 0.018 nan 8.250 nan 0.000 0.507 10 L N 3.270 124.470 121.223 -0.040 0.000 2.426 10 L HA 0.230 4.572 4.340 0.003 0.000 0.271 10 L C -1.940 174.893 176.870 -0.062 0.000 1.169 10 L CA -2.127 52.657 54.840 -0.093 0.000 0.836 10 L CB 0.486 42.433 42.059 -0.186 0.000 1.112 10 L HN 0.142 nan 8.230 nan 0.000 0.465 11 P HA 0.165 nan 4.420 nan 0.000 0.278 11 P C -2.251 175.024 177.300 -0.041 0.000 1.238 11 P CA -1.675 61.403 63.100 -0.037 0.000 0.794 11 P CB 0.419 32.103 31.700 -0.027 0.000 0.955 12 P HA -0.273 nan 4.420 nan 0.000 0.220 12 P C 1.649 178.932 177.300 -0.029 0.000 1.155 12 P CA 2.219 65.303 63.100 -0.028 0.000 0.880 12 P CB -0.500 31.189 31.700 -0.019 0.000 0.790 13 S N -1.326 114.358 115.700 -0.026 0.000 2.406 13 S HA -0.055 4.416 4.470 0.003 0.000 0.228 13 S C 2.060 176.641 174.600 -0.032 0.000 1.020 13 S CA 0.725 58.911 58.200 -0.023 0.000 0.965 13 S CB -1.301 61.891 63.200 -0.015 0.000 0.798 13 S HN 0.092 nan 8.310 nan 0.000 0.488 14 L N 0.600 121.793 121.223 -0.050 0.000 2.162 14 L HA 0.140 4.481 4.340 0.003 0.000 0.205 14 L C 2.674 179.490 176.870 -0.089 0.000 1.086 14 L CA 0.773 55.568 54.840 -0.075 0.000 0.778 14 L CB -0.327 41.666 42.059 -0.109 0.000 0.928 14 L HN 0.282 nan 8.230 nan 0.000 0.446 15 K N 0.081 120.432 120.400 -0.082 0.000 2.152 15 K HA -0.136 4.186 4.320 0.003 0.000 0.206 15 K C 2.015 178.583 176.600 -0.054 0.000 1.048 15 K CA 1.653 57.896 56.287 -0.074 0.000 0.933 15 K CB -0.160 32.306 32.500 -0.056 0.000 0.721 15 K HN 0.256 nan 8.250 nan 0.000 0.447 16 S N 0.925 116.600 115.700 -0.042 0.000 2.515 16 S HA -0.035 4.436 4.470 0.003 0.000 0.231 16 S C 1.068 175.652 174.600 -0.027 0.000 0.987 16 S CA 0.725 58.907 58.200 -0.030 0.000 0.936 16 S CB -0.043 63.144 63.200 -0.022 0.000 0.766 16 S HN 0.331 nan 8.310 nan 0.000 0.528 17 R N 0.338 120.817 120.500 -0.034 0.000 2.652 17 R HA 0.356 4.698 4.340 0.003 0.000 0.372 17 R C 1.054 177.333 176.300 -0.035 0.000 1.104 17 R CA -0.251 55.833 56.100 -0.027 0.000 1.072 17 R CB -0.167 30.123 30.300 -0.018 0.000 1.367 17 R HN 0.145 nan 8.270 nan 0.000 0.577 18 L N 0.562 121.757 121.223 -0.045 0.000 2.043 18 L HA -0.215 4.126 4.340 0.003 0.000 0.212 18 L C 1.687 178.535 176.870 -0.036 0.000 1.075 18 L CA 1.955 56.765 54.840 -0.051 0.000 0.752 18 L CB -0.261 41.771 42.059 -0.045 0.000 0.891 18 L HN 0.276 nan 8.230 nan 0.000 0.432 19 c N -0.474 118.110 118.600 -0.027 0.000 2.432 19 c HA -0.074 4.498 4.570 0.003 0.000 0.280 19 c C 2.500 176.576 174.090 -0.023 0.000 1.353 19 c CA 0.593 56.908 56.329 -0.023 0.000 1.766 19 c CB -0.970 41.532 42.510 -0.014 0.000 1.924 19 c HN 0.595 nan 8.230 nan 0.000 0.509 20 E N 1.045 121.236 120.200 -0.015 0.000 2.028 20 E HA -0.131 4.220 4.350 0.003 0.000 0.191 20 E C 1.995 178.590 176.600 -0.009 0.000 0.988 20 E CA 1.137 57.536 56.400 -0.002 0.000 0.799 20 E CB -0.141 29.565 29.700 0.010 0.000 0.755 20 E HN 0.602 nan 8.360 nan 0.000 0.447 21 I N 0.987 121.547 120.570 -0.016 0.000 2.091 21 I HA -0.340 3.832 4.170 0.003 0.000 0.239 21 I C 2.449 178.483 176.117 -0.138 0.000 1.061 21 I CA 1.417 62.706 61.300 -0.018 0.000 1.317 21 I CB -0.424 37.574 38.000 -0.004 0.000 1.031 21 I HN 0.045 nan 8.210 nan 0.000 0.401 22 R N 0.436 120.846 120.500 -0.150 0.000 2.249 22 R HA -0.096 4.246 4.340 0.003 0.000 0.230 22 R C 1.886 177.973 176.300 -0.354 0.000 1.121 22 R CA 0.732 56.672 56.100 -0.267 0.000 0.997 22 R CB -0.233 30.004 30.300 -0.104 0.000 0.867 22 R HN 0.419 nan 8.270 nan 0.000 0.465 23 R N -0.447 119.945 120.500 -0.179 0.000 2.334 23 R HA 0.025 4.367 4.340 0.003 0.000 0.220 23 R C -0.427 175.922 176.300 0.082 0.000 0.917 23 R CA -0.020 56.060 56.100 -0.033 0.000 1.073 23 R CB 0.305 30.619 30.300 0.023 0.000 1.056 23 R HN 0.212 nan 8.270 nan 0.000 0.506 24 Y N -0.266 120.032 120.300 -0.004 0.000 4.272 24 Y HA -0.263 4.288 4.550 0.001 0.000 0.232 24 Y C -0.366 175.552 175.900 0.031 0.000 1.149 24 Y CA 0.224 58.324 58.100 -0.000 0.000 1.961 24 Y CB -2.372 36.012 38.460 -0.127 0.000 1.611 24 Y HN 0.196 nan 8.280 nan 0.000 0.682 25 E N 0.833 121.115 120.200 0.136 0.000 2.316 25 E HA 0.347 4.699 4.350 0.003 0.000 0.275 25 E C 0.283 176.984 176.600 0.167 0.000 1.029 25 E CA -0.427 56.044 56.400 0.118 0.000 0.871 25 E CB 0.757 30.502 29.700 0.074 0.000 1.022 25 E HN 0.254 nan 8.360 nan 0.000 0.418 26 I N 4.651 125.317 120.570 0.160 0.000 2.416 26 I HA 0.139 4.310 4.170 0.003 0.000 0.288 26 I C -0.019 176.205 176.117 0.178 0.000 1.051 26 I CA 0.088 61.517 61.300 0.215 0.000 1.375 26 I CB 0.342 38.432 38.000 0.151 0.000 1.407 26 I HN 0.327 nan 8.210 nan 0.000 0.516 27 I N 6.582 127.291 120.570 0.232 0.000 2.439 27 I HA 0.239 4.411 4.170 0.003 0.000 0.285 27 I C 0.073 176.337 176.117 0.245 0.000 1.021 27 I CA -0.706 60.699 61.300 0.175 0.000 1.091 27 I CB 1.402 39.474 38.000 0.119 0.000 1.242 27 I HN 0.500 nan 8.210 nan 0.000 0.439 28 E N 4.020 124.329 120.200 0.181 0.000 2.351 28 E HA 0.702 5.054 4.350 0.003 0.000 0.255 28 E C 0.273 176.967 176.600 0.157 0.000 1.188 28 E CA -0.193 56.324 56.400 0.194 0.000 0.940 28 E CB 1.285 31.046 29.700 0.101 0.000 1.094 28 E HN 0.834 nan 8.360 nan 0.000 0.474 29 G N 0.441 109.329 108.800 0.147 0.000 2.592 29 G HA2 -0.085 3.877 3.960 0.003 0.000 0.685 29 G HA3 -0.085 3.877 3.960 0.003 0.000 0.685 29 G C -2.477 172.483 174.900 0.101 0.000 1.278 29 G CA -0.781 44.379 45.100 0.099 0.000 0.822 29 G HN 0.259 nan 8.290 nan 0.000 0.652 30 P HA -0.048 nan 4.420 nan 0.000 0.219 30 P C 1.488 178.813 177.300 0.041 0.000 1.146 30 P CA 1.432 64.566 63.100 0.057 0.000 0.808 30 P CB 0.287 32.010 31.700 0.039 0.000 0.779 31 E N -1.713 118.506 120.200 0.030 0.000 2.250 31 E HA 0.040 4.391 4.350 0.003 0.000 0.192 31 E C 1.862 178.466 176.600 0.007 0.000 0.986 31 E CA 0.759 57.168 56.400 0.016 0.000 0.849 31 E CB -0.443 29.260 29.700 0.004 0.000 0.797 31 E HN 0.255 nan 8.360 nan 0.000 0.482 32 M N 1.087 120.682 119.600 -0.009 0.000 2.200 32 M HA -0.090 4.392 4.480 0.003 0.000 0.265 32 M C 1.364 177.474 176.300 -0.317 0.000 1.066 32 M CA 1.084 56.315 55.300 -0.115 0.000 1.127 32 M CB -0.775 31.785 32.600 -0.067 0.000 1.379 32 M HN -0.051 nan 8.290 nan 0.000 0.420 33 D N 0.802 121.135 120.400 -0.112 0.000 2.116 33 D HA -0.182 4.459 4.640 0.003 0.000 0.193 33 D C 1.996 178.296 176.300 -0.000 0.000 0.998 33 D CA 1.364 55.367 54.000 0.006 0.000 0.836 33 D CB -0.216 40.664 40.800 0.134 0.000 0.951 33 D HN 0.393 nan 8.370 nan 0.000 0.449 34 K N -0.515 119.893 120.400 0.013 0.000 2.057 34 K HA -0.161 4.161 4.320 0.003 0.000 0.206 34 K C 2.172 178.817 176.600 0.073 0.000 1.050 34 K CA 0.986 57.295 56.287 0.037 0.000 0.935 34 K CB -0.250 32.269 32.500 0.032 0.000 0.715 34 K HN 0.220 nan 8.250 nan 0.000 0.439 35 H N 1.211 120.243 119.070 -0.062 0.000 2.353 35 H HA -0.042 4.515 4.556 0.003 0.000 0.300 35 H C 1.775 177.055 175.328 -0.080 0.000 1.090 35 H CA 1.425 57.434 56.048 -0.065 0.000 1.327 35 H CB 0.080 29.784 29.762 -0.096 0.000 1.383 35 H HN 0.012 nan 8.280 nan 0.000 0.508 36 I N 0.042 120.443 120.570 -0.282 0.000 2.353 36 I HA -0.187 3.984 4.170 0.003 0.000 0.248 36 I C 2.312 178.365 176.117 -0.108 0.000 1.119 36 I CA 1.486 62.560 61.300 -0.375 0.000 1.417 36 I CB -1.499 36.167 38.000 -0.557 0.000 1.078 36 I HN 0.435 nan 8.210 nan 0.000 0.421 37 H N 0.357 119.385 119.070 -0.070 0.000 2.321 37 H HA -0.268 4.290 4.556 0.003 0.000 0.295 37 H C 2.618 177.940 175.328 -0.010 0.000 1.102 37 H CA 2.804 58.859 56.048 0.011 0.000 1.266 37 H CB -0.113 29.669 29.762 0.032 0.000 1.363 37 H HN 0.378 nan 8.280 nan 0.000 0.492 38 c N 0.106 118.753 118.600 0.079 0.000 2.432 38 c HA -0.131 4.441 4.570 0.003 0.000 0.277 38 c C 2.980 177.029 174.090 -0.068 0.000 1.249 38 c CA 1.549 57.893 56.329 0.025 0.000 1.725 38 c CB -1.351 41.190 42.510 0.051 0.000 2.028 38 c HN 0.671 nan 8.230 nan 0.000 0.477 39 V N -0.488 119.348 119.914 -0.130 0.000 2.548 39 V HA -0.122 4.000 4.120 0.003 0.000 0.249 39 V C 2.278 178.363 176.094 -0.015 0.000 1.055 39 V CA 1.914 64.180 62.300 -0.058 0.000 1.065 39 V CB -0.923 30.907 31.823 0.011 0.000 0.681 39 V HN 0.451 nan 8.190 nan 0.000 0.462 40 M N 0.086 119.714 119.600 0.047 0.000 2.132 40 M HA 0.006 4.487 4.480 0.003 0.000 0.263 40 M C 2.454 178.716 176.300 -0.063 0.000 1.065 40 M CA 1.563 56.956 55.300 0.156 0.000 1.122 40 M CB -1.193 31.555 32.600 0.248 0.000 1.365 40 M HN 0.352 nan 8.290 nan 0.000 0.411 41 R N 0.045 120.443 120.500 -0.171 0.000 2.081 41 R HA 0.003 4.344 4.340 0.003 0.000 0.235 41 R C 2.160 178.349 176.300 -0.186 0.000 1.131 41 R CA 1.528 57.507 56.100 -0.202 0.000 0.960 41 R CB -1.127 29.038 30.300 -0.226 0.000 0.856 41 R HN 0.407 nan 8.270 nan 0.000 0.436 42 A N 0.915 123.635 122.820 -0.167 0.000 1.972 42 A HA -0.067 4.255 4.320 0.003 0.000 0.219 42 A C 2.097 179.518 177.584 -0.271 0.000 1.169 42 A CA 1.066 53.004 52.037 -0.165 0.000 0.635 42 A CB -0.326 18.607 19.000 -0.111 0.000 0.810 42 A HN 0.214 nan 8.150 nan 0.000 0.446 43 L N -1.471 119.491 121.223 -0.436 0.000 2.607 43 L HA 0.108 4.450 4.340 0.003 0.000 0.228 43 L C 0.405 176.751 176.870 -0.873 0.000 1.123 43 L CA 0.371 54.765 54.840 -0.743 0.000 0.890 43 L CB -0.029 41.327 42.059 -1.172 0.000 1.103 43 L HN 0.357 nan 8.230 nan 0.000 0.468 44 D N -0.899 119.181 120.400 -0.533 0.000 2.947 44 D HA -0.220 4.422 4.640 0.003 0.000 0.224 44 D C 0.405 176.533 176.300 -0.288 0.000 1.132 44 D CA 0.547 54.330 54.000 -0.361 0.000 0.801 44 D CB -1.252 39.366 40.800 -0.304 0.000 1.097 44 D HN 0.175 nan 8.370 nan 0.000 0.431 45 F N -0.663 119.248 119.950 -0.066 0.000 2.746 45 F HA 0.226 4.756 4.527 0.005 0.000 0.297 45 F C 1.356 177.110 175.800 -0.077 0.000 1.113 45 F CA 0.484 58.485 58.000 0.002 0.000 1.367 45 F CB 0.385 39.497 39.000 0.187 0.000 1.111 45 F HN 0.078 nan 8.300 nan 0.000 0.590 46 V N -3.910 116.008 119.914 0.006 0.000 2.925 46 V HA 0.519 4.640 4.120 0.003 0.000 0.311 46 V C -0.604 175.394 176.094 -0.160 0.000 1.104 46 V CA -1.632 60.615 62.300 -0.089 0.000 0.954 46 V CB 1.235 33.054 31.823 -0.007 0.000 1.022 46 V HN -0.025 nan 8.190 nan 0.000 0.427 47 Y N 1.187 121.464 120.300 -0.037 0.000 2.279 47 Y HA 0.251 4.803 4.550 0.004 0.000 0.350 47 Y C 1.933 177.840 175.900 0.013 0.000 1.288 47 Y CA 0.626 58.720 58.100 -0.011 0.000 1.547 47 Y CB 0.430 38.888 38.460 -0.005 0.000 1.381 47 Y HN 0.800 nan 8.280 nan 0.000 0.630 48 E N 0.076 120.422 120.200 0.243 0.000 2.265 48 E HA -0.194 4.157 4.350 0.003 0.000 0.196 48 E C 0.699 177.458 176.600 0.264 0.000 0.996 48 E CA 1.317 57.837 56.400 0.200 0.000 0.832 48 E CB -0.099 29.692 29.700 0.151 0.000 0.756 48 E HN 0.623 nan 8.360 nan 0.000 0.491 49 D N -1.205 119.328 120.400 0.220 0.000 2.328 49 D HA 0.065 4.706 4.640 0.003 0.000 0.221 49 D C 1.231 177.670 176.300 0.231 0.000 1.072 49 D CA 0.593 54.705 54.000 0.186 0.000 0.850 49 D CB 0.400 41.257 40.800 0.094 0.000 0.922 49 D HN 0.177 nan 8.370 nan 0.000 0.516 50 G N 0.856 109.817 108.800 0.269 0.000 2.195 50 G HA2 -0.345 3.617 3.960 0.003 0.000 0.246 50 G HA3 -0.345 3.617 3.960 0.003 0.000 0.246 50 G C 0.367 175.340 174.900 0.121 0.000 0.984 50 G CA -0.017 45.222 45.100 0.232 0.000 0.633 50 G HN 0.616 nan 8.290 nan 0.000 0.525 51 R N 1.313 121.883 120.500 0.116 0.000 2.522 51 R HA 0.443 4.785 4.340 0.003 0.000 0.284 51 R C 1.153 177.382 176.300 -0.120 0.000 1.032 51 R CA 0.472 56.584 56.100 0.020 0.000 1.049 51 R CB -0.023 30.323 30.300 0.075 0.000 0.956 51 R HN 0.423 nan 8.270 nan 0.000 0.422 52 G N 2.496 110.900 108.800 -0.660 0.000 2.491 52 G HA2 -0.041 3.920 3.960 0.003 0.000 0.242 52 G HA3 -0.041 3.920 3.960 0.003 0.000 0.242 52 G C -0.729 173.902 174.900 -0.448 0.000 1.266 52 G CA -0.362 44.047 45.100 -1.151 0.000 0.844 52 G HN 0.721 nan 8.290 nan 0.000 0.571 53 D N 1.163 121.414 120.400 -0.248 0.000 2.473 53 D HA 0.072 4.713 4.640 0.003 0.000 0.226 53 D C 0.982 177.303 176.300 0.034 0.000 1.089 53 D CA -0.798 53.153 54.000 -0.082 0.000 0.883 53 D CB 0.376 41.006 40.800 -0.282 0.000 1.029 53 D HN 0.425 nan 8.370 nan 0.000 0.517 54 Y N 4.109 124.342 120.300 -0.110 0.000 2.133 54 Y HA -0.356 4.195 4.550 0.002 0.000 0.279 54 Y C 1.568 177.345 175.900 -0.204 0.000 1.209 54 Y CA 1.997 59.987 58.100 -0.183 0.000 1.152 54 Y CB 0.167 38.414 38.460 -0.355 0.000 0.961 54 Y HN 0.587 nan 8.280 nan 0.000 0.512 55 H N -0.701 118.560 119.070 0.319 0.000 2.535 55 H HA 0.007 4.565 4.556 0.002 0.000 0.273 55 H C 1.721 177.138 175.328 0.148 0.000 0.983 55 H CA 0.914 57.107 56.048 0.242 0.000 1.238 55 H CB 0.113 29.989 29.762 0.190 0.000 1.412 55 H HN 0.307 nan 8.280 nan 0.000 0.562 56 K N 0.633 121.151 120.400 0.195 0.000 2.439 56 K HA 0.050 4.372 4.320 0.003 0.000 0.197 56 K C 1.720 178.430 176.600 0.183 0.000 1.041 56 K CA 0.348 56.755 56.287 0.199 0.000 0.970 56 K CB 0.472 33.128 32.500 0.259 0.000 0.773 56 K HN 0.336 nan 8.250 nan 0.000 0.479 57 L N -2.324 118.947 121.223 0.079 0.000 2.746 57 L HA 0.069 4.410 4.340 0.003 0.000 0.230 57 L C 1.992 178.783 176.870 -0.132 0.000 1.034 57 L CA -0.033 54.779 54.840 -0.045 0.000 0.922 57 L CB -0.195 41.805 42.059 -0.100 0.000 1.496 57 L HN -0.077 nan 8.230 nan 0.000 0.498 58 Y N 1.804 121.932 120.300 -0.287 0.000 2.053 58 Y HA -0.365 4.186 4.550 0.001 0.000 0.277 58 Y C 2.188 178.001 175.900 -0.145 0.000 1.159 58 Y CA 2.433 60.343 58.100 -0.316 0.000 1.125 58 Y CB 0.008 38.278 38.460 -0.318 0.000 0.969 58 Y HN 0.191 nan 8.280 nan 0.000 0.492 59 D N -0.345 120.099 120.400 0.073 0.000 2.084 59 D HA -0.095 4.547 4.640 0.003 0.000 0.196 59 D C -0.338 175.907 176.300 -0.091 0.000 0.985 59 D CA 1.740 55.747 54.000 0.012 0.000 0.826 59 D CB -1.733 39.155 40.800 0.146 0.000 0.978 59 D HN 0.296 nan 8.370 nan 0.000 0.456 60 P HA -0.103 nan 4.420 nan 0.000 0.215 60 P C 1.813 179.003 177.300 -0.183 0.000 1.157 60 P CA 0.863 63.914 63.100 -0.082 0.000 0.874 60 P CB -0.052 31.633 31.700 -0.025 0.000 0.790 61 L N -0.893 120.148 121.223 -0.302 0.000 2.042 61 L HA -0.203 4.138 4.340 0.003 0.000 0.210 61 L C 2.217 178.793 176.870 -0.490 0.000 1.076 61 L CA 1.556 56.071 54.840 -0.543 0.000 0.749 61 L CB -0.878 40.630 42.059 -0.917 0.000 0.893 61 L HN 0.054 nan 8.230 nan 0.000 0.432 62 N N -0.132 118.340 118.700 -0.379 0.000 2.354 62 N HA -0.028 4.714 4.740 0.003 0.000 0.179 62 N C 1.905 177.351 175.510 -0.106 0.000 1.021 62 N CA 1.010 53.949 53.050 -0.186 0.000 0.887 62 N CB 0.129 38.440 38.487 -0.292 0.000 0.974 62 N HN 0.363 nan 8.380 nan 0.000 0.437 63 I N 0.834 121.339 120.570 -0.110 0.000 2.252 63 I HA -0.188 3.984 4.170 0.003 0.000 0.245 63 I C 1.987 178.071 176.117 -0.055 0.000 1.102 63 I CA 0.895 62.160 61.300 -0.058 0.000 1.385 63 I CB -0.079 37.896 38.000 -0.041 0.000 1.064 63 I HN 0.009 nan 8.210 nan 0.000 0.414 64 I N -0.114 120.403 120.570 -0.088 0.000 2.233 64 I HA -0.150 4.022 4.170 0.003 0.000 0.243 64 I C 0.841 176.921 176.117 -0.063 0.000 1.093 64 I CA 1.024 62.271 61.300 -0.088 0.000 1.380 64 I CB 0.176 38.084 38.000 -0.153 0.000 1.067 64 I HN 0.104 nan 8.210 nan 0.000 0.413 65 E N 0.899 121.080 120.200 -0.031 0.000 2.409 65 E HA 0.278 4.629 4.350 0.003 0.000 0.259 65 E C -1.148 175.514 176.600 0.103 0.000 0.932 65 E CA -0.534 55.887 56.400 0.035 0.000 0.809 65 E CB 0.997 30.730 29.700 0.055 0.000 1.341 65 E HN -0.005 nan 8.360 nan 0.000 0.405 66 L N 4.068 125.303 121.223 0.019 0.000 2.597 66 L HA 0.337 4.678 4.340 0.003 0.000 0.271 66 L C -1.007 175.831 176.870 -0.054 0.000 1.157 66 L CA 1.019 55.858 54.840 -0.001 0.000 0.928 66 L CB 0.139 42.189 42.059 -0.016 0.000 1.216 66 L HN 0.447 nan 8.230 nan 0.000 0.481 67 D N 3.137 123.475 120.400 -0.103 0.000 2.891 67 D HA 0.133 4.775 4.640 0.003 0.000 0.224 67 D C 0.418 176.563 176.300 -0.259 0.000 1.321 67 D CA -0.404 53.411 54.000 -0.309 0.000 0.929 67 D CB 1.480 41.840 40.800 -0.734 0.000 1.551 67 D HN 0.629 nan 8.370 nan 0.000 0.574 68 K N 2.275 122.587 120.400 -0.146 0.000 2.283 68 K HA -0.006 4.315 4.320 0.003 0.000 0.202 68 K C 1.184 177.747 176.600 -0.062 0.000 1.048 68 K CA 0.592 56.846 56.287 -0.055 0.000 0.948 68 K CB 0.364 32.849 32.500 -0.025 0.000 0.742 68 K HN 0.180 nan 8.250 nan 0.000 0.458 69 R N 0.095 120.497 120.500 -0.164 0.000 2.236 69 R HA 0.006 4.347 4.340 0.003 0.000 0.208 69 R C 1.833 178.078 176.300 -0.091 0.000 1.036 69 R CA 0.629 56.651 56.100 -0.130 0.000 1.001 69 R CB -0.239 29.960 30.300 -0.168 0.000 0.896 69 R HN 0.358 nan 8.270 nan 0.000 0.464 70 H N 0.640 119.662 119.070 -0.080 0.000 2.352 70 H HA -0.164 4.394 4.556 0.004 0.000 0.299 70 H C 1.631 176.923 175.328 -0.061 0.000 1.097 70 H CA 1.878 57.852 56.048 -0.123 0.000 1.311 70 H CB -0.363 29.270 29.762 -0.213 0.000 1.377 70 H HN 0.322 nan 8.280 nan 0.000 0.504 71 D N 0.244 120.750 120.400 0.176 0.000 2.097 71 D HA -0.119 4.523 4.640 0.003 0.000 0.195 71 D C 2.246 178.672 176.300 0.211 0.000 0.989 71 D CA 1.428 55.599 54.000 0.286 0.000 0.827 71 D CB 0.041 41.068 40.800 0.378 0.000 0.966 71 D HN 0.041 nan 8.370 nan 0.000 0.456 72 V N 0.455 120.442 119.914 0.122 0.000 2.295 72 V HA -0.258 3.863 4.120 0.003 0.000 0.246 72 V C 2.055 178.183 176.094 0.057 0.000 1.049 72 V CA 2.223 64.570 62.300 0.078 0.000 1.024 72 V CB -0.878 30.965 31.823 0.034 0.000 0.648 72 V HN 0.302 nan 8.190 nan 0.000 0.447 73 N N -0.012 118.703 118.700 0.026 0.000 2.120 73 N HA -0.122 4.620 4.740 0.003 0.000 0.188 73 N C 1.877 177.384 175.510 -0.005 0.000 1.024 73 N CA 1.145 54.186 53.050 -0.014 0.000 0.852 73 N CB -0.221 38.236 38.487 -0.050 0.000 1.003 73 N HN 0.346 nan 8.380 nan 0.000 0.424 74 L N 1.260 122.496 121.223 0.022 0.000 2.012 74 L HA -0.184 4.158 4.340 0.003 0.000 0.210 74 L C 2.412 179.408 176.870 0.211 0.000 1.073 74 L CA 1.121 56.010 54.840 0.081 0.000 0.748 74 L CB -0.328 41.700 42.059 -0.053 0.000 0.891 74 L HN 0.216 nan 8.230 nan 0.000 0.431 75 E N 0.096 120.428 120.200 0.220 0.000 2.077 75 E HA -0.269 4.082 4.350 0.003 0.000 0.193 75 E C 2.070 178.746 176.600 0.127 0.000 0.989 75 E CA 1.214 57.726 56.400 0.188 0.000 0.800 75 E CB -0.163 29.626 29.700 0.149 0.000 0.746 75 E HN 0.400 nan 8.360 nan 0.000 0.452 76 K N 0.426 120.881 120.400 0.092 0.000 2.057 76 K HA -0.123 4.198 4.320 0.003 0.000 0.207 76 K C 2.171 178.817 176.600 0.077 0.000 1.049 76 K CA 1.648 57.971 56.287 0.061 0.000 0.931 76 K CB -0.086 32.430 32.500 0.027 0.000 0.714 76 K HN 0.100 nan 8.250 nan 0.000 0.440 77 c N 0.285 118.943 118.600 0.096 0.000 2.467 77 c HA 0.121 4.692 4.570 0.003 0.000 0.279 77 c C 2.424 176.722 174.090 0.346 0.000 1.347 77 c CA -0.009 56.398 56.329 0.131 0.000 1.748 77 c CB -0.573 41.894 42.510 -0.072 0.000 1.977 77 c HN 0.489 nan 8.230 nan 0.000 0.501 78 I N 1.561 122.342 120.570 0.353 0.000 2.226 78 I HA -0.112 4.060 4.170 0.003 0.000 0.245 78 I C 2.710 178.903 176.117 0.127 0.000 1.100 78 I CA 1.707 63.127 61.300 0.201 0.000 1.374 78 I CB -0.854 37.220 38.000 0.124 0.000 1.057 78 I HN 0.439 nan 8.210 nan 0.000 0.413 79 G N 0.516 109.383 108.800 0.113 0.000 2.514 79 G HA2 -0.273 3.688 3.960 0.003 0.000 0.217 79 G HA3 -0.273 3.688 3.960 0.003 0.000 0.217 79 G C 1.512 176.457 174.900 0.075 0.000 1.198 79 G CA 0.879 46.024 45.100 0.074 0.000 0.780 79 G HN 0.417 nan 8.290 nan 0.000 0.565 80 E N -0.291 119.961 120.200 0.087 0.000 2.110 80 E HA -0.168 4.184 4.350 0.003 0.000 0.193 80 E C 2.744 179.400 176.600 0.094 0.000 0.988 80 E CA 1.313 57.758 56.400 0.076 0.000 0.804 80 E CB -0.308 29.430 29.700 0.064 0.000 0.745 80 E HN 0.633 nan 8.360 nan 0.000 0.458 81 C N 0.242 119.625 119.300 0.139 0.000 2.435 81 C HA 0.013 4.475 4.460 0.003 0.000 0.279 81 C C 2.647 177.694 174.990 0.095 0.000 1.321 81 C CA 0.384 59.490 59.018 0.147 0.000 1.752 81 C CB -1.142 26.730 27.740 0.221 0.000 1.959 81 C HN 0.299 nan 8.230 nan 0.000 0.500 82 V N 0.920 120.875 119.914 0.068 0.000 3.380 82 V HA -0.009 4.113 4.120 0.003 0.000 0.268 82 V C 2.009 178.126 176.094 0.038 0.000 1.168 82 V CA 1.763 64.089 62.300 0.043 0.000 1.156 82 V CB -1.448 30.389 31.823 0.023 0.000 0.785 82 V HN 0.865 nan 8.190 nan 0.000 0.487 83 Q N 1.148 120.974 119.800 0.044 0.000 2.219 83 Q HA 0.400 4.741 4.340 0.003 0.000 0.209 83 Q C 0.421 176.445 176.000 0.039 0.000 0.854 83 Q CA 0.199 56.023 55.803 0.035 0.000 0.960 83 Q CB 0.694 29.450 28.738 0.030 0.000 1.116 83 Q HN 0.660 nan 8.270 nan 0.000 0.500 84 V N -2.225 117.720 119.914 0.052 0.000 2.834 84 V HA 0.644 4.765 4.120 0.003 0.000 0.313 84 V C -2.684 173.443 176.094 0.054 0.000 1.060 84 V CA -2.844 59.489 62.300 0.054 0.000 0.989 84 V CB 0.979 32.843 31.823 0.068 0.000 1.041 84 V HN -0.095 nan 8.190 nan 0.000 0.459 85 P HA 0.126 nan 4.420 nan 0.000 0.270 85 P C 0.968 178.300 177.300 0.054 0.000 1.227 85 P CA 0.209 63.335 63.100 0.043 0.000 0.788 85 P CB 0.385 32.106 31.700 0.036 0.000 0.926 86 T N -0.167 114.413 114.554 0.042 0.000 2.821 86 T HA -0.140 4.212 4.350 0.003 0.000 0.267 86 T C 1.862 176.585 174.700 0.038 0.000 1.046 86 T CA 2.008 64.138 62.100 0.050 0.000 1.139 86 T CB -0.856 68.032 68.868 0.034 0.000 0.871 86 T HN 0.526 nan 8.240 nan 0.000 0.454 87 S N 0.017 115.724 115.700 0.013 0.000 2.420 87 S HA -0.125 4.346 4.470 0.003 0.000 0.237 87 S C 1.846 176.478 174.600 0.054 0.000 1.023 87 S CA 1.749 59.947 58.200 -0.004 0.000 0.991 87 S CB -0.399 62.803 63.200 0.003 0.000 0.792 87 S HN 0.765 nan 8.310 nan 0.000 0.488 88 E N -0.184 120.073 120.200 0.095 0.000 2.511 88 E HA 0.234 4.586 4.350 0.003 0.000 0.209 88 E C 2.022 178.737 176.600 0.193 0.000 0.986 88 E CA -0.300 56.186 56.400 0.143 0.000 0.974 88 E CB 0.202 29.968 29.700 0.110 0.000 1.030 88 E HN 0.585 nan 8.360 nan 0.000 0.490 89 R N 0.234 120.847 120.500 0.189 0.000 2.062 89 R HA 0.032 4.374 4.340 0.003 0.000 0.226 89 R C 2.147 178.610 176.300 0.271 0.000 1.125 89 R CA 1.346 57.565 56.100 0.198 0.000 0.966 89 R CB -0.123 30.273 30.300 0.161 0.000 0.861 89 R HN 0.108 nan 8.270 nan 0.000 0.433 90 A N 0.196 123.204 122.820 0.313 0.000 1.908 90 A HA -0.244 4.078 4.320 0.003 0.000 0.218 90 A C 2.048 179.886 177.584 0.424 0.000 1.181 90 A CA 1.782 54.029 52.037 0.349 0.000 0.627 90 A CB -1.057 18.108 19.000 0.275 0.000 0.818 90 A HN 0.645 nan 8.150 nan 0.000 0.445 91 H N -0.862 118.347 119.070 0.232 0.000 2.319 91 H HA -0.113 4.445 4.556 0.003 0.000 0.299 91 H C 2.037 177.533 175.328 0.279 0.000 1.092 91 H CA 1.457 57.630 56.048 0.210 0.000 1.302 91 H CB 0.138 29.985 29.762 0.143 0.000 1.373 91 H HN 0.254 nan 8.280 nan 0.000 0.497 92 V N 0.762 120.829 119.914 0.255 0.000 2.343 92 V HA -0.251 3.870 4.120 0.003 0.000 0.247 92 V C 2.232 178.438 176.094 0.186 0.000 1.051 92 V CA 1.819 64.202 62.300 0.139 0.000 1.036 92 V CB -0.772 31.125 31.823 0.123 0.000 0.654 92 V HN 0.378 nan 8.190 nan 0.000 0.451 93 F N 0.280 120.303 119.950 0.121 0.000 2.075 93 F HA -0.242 4.286 4.527 0.002 0.000 0.297 93 F C 2.316 178.137 175.800 0.036 0.000 1.113 93 F CA 1.884 59.923 58.000 0.065 0.000 1.218 93 F CB -0.833 38.216 39.000 0.082 0.000 0.984 93 F HN 0.249 nan 8.300 nan 0.000 0.472 94 Y N 1.445 121.711 120.300 -0.055 0.000 2.062 94 Y HA -0.363 4.188 4.550 0.002 0.000 0.276 94 Y C 2.466 178.313 175.900 -0.088 0.000 1.189 94 Y CA 2.774 60.844 58.100 -0.050 0.000 1.130 94 Y CB -0.573 38.066 38.460 0.298 0.000 0.959 94 Y HN 0.083 nan 8.280 nan 0.000 0.499 95 K N -0.921 119.529 120.400 0.083 0.000 2.057 95 K HA -0.215 4.107 4.320 0.003 0.000 0.207 95 K C 2.454 178.963 176.600 -0.151 0.000 1.049 95 K CA 1.285 57.540 56.287 -0.053 0.000 0.931 95 K CB -0.820 31.652 32.500 -0.048 0.000 0.714 95 K HN 0.487 nan 8.250 nan 0.000 0.440 96 c N 1.470 119.976 118.600 -0.156 0.000 2.413 96 c HA -0.108 4.464 4.570 0.003 0.000 0.276 96 c C 2.481 176.404 174.090 -0.278 0.000 1.236 96 c CA 0.720 56.943 56.329 -0.176 0.000 1.735 96 c CB -0.970 41.463 42.510 -0.128 0.000 2.031 96 c HN 0.408 nan 8.230 nan 0.000 0.474 97 L N 0.226 121.159 121.223 -0.484 0.000 2.012 97 L HA -0.155 4.186 4.340 0.003 0.000 0.210 97 L C 2.702 179.349 176.870 -0.372 0.000 1.073 97 L CA 1.604 56.100 54.840 -0.574 0.000 0.748 97 L CB -0.596 40.803 42.059 -1.099 0.000 0.891 97 L HN 0.428 nan 8.230 nan 0.000 0.431 98 L N -0.459 120.559 121.223 -0.343 0.000 2.083 98 L HA -0.230 4.111 4.340 0.003 0.000 0.209 98 L C 2.483 179.257 176.870 -0.161 0.000 1.083 98 L CA 1.372 56.077 54.840 -0.226 0.000 0.752 98 L CB -0.370 41.528 42.059 -0.269 0.000 0.899 98 L HN 0.264 nan 8.230 nan 0.000 0.433 99 K N -0.498 119.810 120.400 -0.152 0.000 2.365 99 K HA 0.004 4.325 4.320 0.003 0.000 0.197 99 K C 1.241 177.782 176.600 -0.100 0.000 1.042 99 K CA 0.394 56.618 56.287 -0.104 0.000 0.987 99 K CB 0.142 32.590 32.500 -0.086 0.000 0.779 99 K HN 0.336 nan 8.250 nan 0.000 0.484 100 S N -0.209 115.416 115.700 -0.126 0.000 2.661 100 S HA 0.004 4.476 4.470 0.003 0.000 0.265 100 S C 1.290 175.832 174.600 -0.097 0.000 1.225 100 S CA -0.287 57.848 58.200 -0.108 0.000 0.986 100 S CB 1.399 64.523 63.200 -0.126 0.000 1.008 100 S HN 0.057 nan 8.310 nan 0.000 0.565 101 T N -0.332 114.171 114.554 -0.085 0.000 3.007 101 T HA -0.019 4.333 4.350 0.003 0.000 0.270 101 T C 1.435 176.093 174.700 -0.070 0.000 1.107 101 T CA 1.776 63.827 62.100 -0.082 0.000 1.118 101 T CB -0.998 67.814 68.868 -0.093 0.000 0.889 101 T HN 0.705 nan 8.240 nan 0.000 0.506 102 T N 0.070 114.593 114.554 -0.053 0.000 3.067 102 T HA 0.199 4.550 4.350 0.003 0.000 0.257 102 T C 2.003 176.684 174.700 -0.033 0.000 1.105 102 T CA 0.690 62.809 62.100 0.031 0.000 1.104 102 T CB -0.553 68.355 68.868 0.066 0.000 0.925 102 T HN 0.512 nan 8.240 nan 0.000 0.498 103 G N 2.289 111.035 108.800 -0.091 0.000 2.574 103 G HA2 -0.365 3.596 3.960 0.003 0.000 0.220 103 G HA3 -0.365 3.596 3.960 0.003 0.000 0.220 103 G C 1.533 176.368 174.900 -0.108 0.000 1.173 103 G CA 1.215 46.260 45.100 -0.092 0.000 0.772 103 G HN 0.437 nan 8.290 nan 0.000 0.585 104 R N -0.158 120.278 120.500 -0.106 0.000 2.119 104 R HA -0.128 4.214 4.340 0.003 0.000 0.246 104 R C 2.411 178.613 176.300 -0.162 0.000 1.146 104 R CA 2.138 58.163 56.100 -0.126 0.000 0.962 104 R CB -0.613 29.633 30.300 -0.090 0.000 0.863 104 R HN 0.404 nan 8.270 nan 0.000 0.442 105 T N 0.429 114.916 114.554 -0.113 0.000 3.009 105 T HA -0.047 4.305 4.350 0.003 0.000 0.258 105 T C 1.207 175.801 174.700 -0.177 0.000 1.063 105 T CA 0.683 62.687 62.100 -0.160 0.000 1.139 105 T CB -0.296 68.521 68.868 -0.085 0.000 0.890 105 T HN 0.233 nan 8.240 nan 0.000 0.471 106 F N 2.824 122.589 119.950 -0.308 0.000 2.120 106 F HA -0.126 4.402 4.527 0.002 0.000 0.300 106 F C 1.956 177.562 175.800 -0.323 0.000 1.095 106 F CA 1.285 59.081 58.000 -0.340 0.000 1.249 106 F CB -0.326 38.447 39.000 -0.379 0.000 0.995 106 F HN 0.003 nan 8.300 nan 0.000 0.480 107 K N 0.215 120.228 120.400 -0.645 0.000 2.057 107 K HA -0.188 4.134 4.320 0.003 0.000 0.207 107 K C 2.078 178.449 176.600 -0.381 0.000 1.049 107 K CA 1.874 57.603 56.287 -0.930 0.000 0.931 107 K CB -0.200 31.796 32.500 -0.839 0.000 0.714 107 K HN 0.283 nan 8.250 nan 0.000 0.440 108 K N 0.459 120.693 120.400 -0.277 0.000 2.057 108 K HA -0.104 4.217 4.320 0.003 0.000 0.207 108 K C 2.085 178.668 176.600 -0.029 0.000 1.049 108 K CA 1.275 57.465 56.287 -0.161 0.000 0.931 108 K CB -0.143 31.961 32.500 -0.659 0.000 0.714 108 K HN -0.054 nan 8.250 nan 0.000 0.440 109 V N 1.044 120.883 119.914 -0.124 0.000 2.427 109 V HA -0.218 3.904 4.120 0.003 0.000 0.248 109 V C 1.965 178.114 176.094 0.093 0.000 1.051 109 V CA 1.476 63.751 62.300 -0.042 0.000 1.048 109 V CB -0.492 31.280 31.823 -0.084 0.000 0.666 109 V HN 0.189 nan 8.190 nan 0.000 0.456 110 F N 1.545 121.383 119.950 -0.186 0.000 2.102 110 F HA -0.194 4.337 4.527 0.006 0.000 0.298 110 F C 2.195 178.092 175.800 0.161 0.000 1.105 110 F CA 2.059 60.077 58.000 0.029 0.000 1.239 110 F CB -0.394 38.441 39.000 -0.275 0.000 0.991 110 F HN 0.214 nan 8.300 nan 0.000 0.474 111 D N 0.373 121.065 120.400 0.486 0.000 2.104 111 D HA -0.191 4.450 4.640 0.003 0.000 0.194 111 D C 2.482 179.016 176.300 0.391 0.000 0.994 111 D CA 1.567 55.859 54.000 0.486 0.000 0.830 111 D CB -0.637 40.502 40.800 0.566 0.000 0.959 111 D HN 0.297 nan 8.370 nan 0.000 0.452 112 L N -0.164 121.191 121.223 0.220 0.000 1.989 112 L HA -0.208 4.134 4.340 0.003 0.000 0.211 112 L C 2.404 179.265 176.870 -0.015 0.000 1.071 112 L CA 0.944 55.734 54.840 -0.083 0.000 0.749 112 L CB -0.341 41.572 42.059 -0.244 0.000 0.890 112 L HN 0.055 nan 8.230 nan 0.000 0.431 113 M N 0.093 119.700 119.600 0.012 0.000 2.149 113 M HA -0.252 4.230 4.480 0.003 0.000 0.261 113 M C 2.119 178.355 176.300 -0.106 0.000 1.064 113 M CA 1.846 57.109 55.300 -0.063 0.000 1.102 113 M CB -0.449 32.096 32.600 -0.092 0.000 1.369 113 M HN 0.262 nan 8.290 nan 0.000 0.408 114 E N -0.383 119.778 120.200 -0.065 0.000 2.038 114 E HA -0.208 4.143 4.350 0.003 0.000 0.195 114 E C 1.816 178.365 176.600 -0.085 0.000 1.000 114 E CA 1.737 58.096 56.400 -0.069 0.000 0.803 114 E CB -0.322 29.405 29.700 0.045 0.000 0.750 114 E HN 0.605 nan 8.360 nan 0.000 0.448 115 L N 0.140 121.326 121.223 -0.061 0.000 2.313 115 L HA -0.035 4.307 4.340 0.003 0.000 0.214 115 L C 2.470 179.327 176.870 -0.020 0.000 1.119 115 L CA 0.623 55.413 54.840 -0.083 0.000 0.809 115 L CB -0.282 41.781 42.059 0.006 0.000 0.933 115 L HN 0.124 nan 8.230 nan 0.000 0.449 116 K N 0.757 121.141 120.400 -0.027 0.000 2.001 116 K HA -0.147 4.175 4.320 0.003 0.000 0.208 116 K C 1.941 178.517 176.600 -0.039 0.000 1.048 116 K CA 1.270 57.534 56.287 -0.038 0.000 0.932 116 K CB -0.007 32.458 32.500 -0.058 0.000 0.715 116 K HN 0.199 nan 8.250 nan 0.000 0.437 117 K N 0.052 120.416 120.400 -0.061 0.000 2.439 117 K HA -0.016 4.306 4.320 0.003 0.000 0.197 117 K C 1.589 178.173 176.600 -0.025 0.000 1.041 117 K CA 0.666 56.918 56.287 -0.058 0.000 0.970 117 K CB 0.234 32.675 32.500 -0.098 0.000 0.773 117 K HN 0.123 nan 8.250 nan 0.000 0.479 118 A N 0.157 122.970 122.820 -0.011 0.000 2.220 118 A HA 0.247 4.568 4.320 0.003 0.000 0.211 118 A C 1.339 178.947 177.584 0.040 0.000 1.176 118 A CA 0.642 52.697 52.037 0.031 0.000 0.834 118 A CB 0.117 19.154 19.000 0.063 0.000 0.868 118 A HN 0.317 nan 8.150 nan 0.000 0.488 119 G N -0.265 108.548 108.800 0.022 0.000 2.137 119 G HA2 -0.239 3.722 3.960 0.003 0.000 0.237 119 G HA3 -0.239 3.722 3.960 0.003 0.000 0.237 119 G C 0.853 175.777 174.900 0.039 0.000 1.002 119 G CA 0.629 45.744 45.100 0.026 0.000 0.702 119 G HN 0.303 nan 8.290 nan 0.000 0.515 120 K N -0.603 119.824 120.400 0.045 0.000 2.243 120 K HA 0.294 4.615 4.320 0.003 0.000 0.201 120 K C 1.369 178.000 176.600 0.052 0.000 1.051 120 K CA 1.496 57.819 56.287 0.060 0.000 0.970 120 K CB 0.158 32.700 32.500 0.071 0.000 0.755 120 K HN 1.189 nan 8.250 nan 0.000 0.465 121 V N -0.811 119.127 119.914 0.041 0.000 2.962 121 V HA 0.545 4.667 4.120 0.003 0.000 0.313 121 V C -2.823 173.259 176.094 -0.021 0.000 1.099 121 V CA -2.650 59.661 62.300 0.018 0.000 0.971 121 V CB 2.233 34.081 31.823 0.042 0.000 1.028 121 V HN -0.145 nan 8.190 nan 0.000 0.430 122 P HA 0.202 nan 4.420 nan 0.000 0.272 122 P C 0.087 177.355 177.300 -0.054 0.000 1.223 122 P CA -0.041 63.045 63.100 -0.023 0.000 0.784 122 P CB 0.776 32.473 31.700 -0.005 0.000 0.923 123 Q N 0.535 120.358 119.800 0.037 0.000 2.500 123 Q HA -0.129 4.213 4.340 0.003 0.000 0.213 123 Q C 1.411 177.436 176.000 0.042 0.000 0.974 123 Q CA 1.102 56.918 55.803 0.022 0.000 0.918 123 Q CB -0.313 28.447 28.738 0.037 0.000 0.980 123 Q HN 0.685 nan 8.270 nan 0.000 0.505 124 H N -1.973 117.080 119.070 -0.029 0.000 2.594 124 H HA 0.168 4.723 4.556 -0.001 0.000 0.279 124 H C 0.087 175.389 175.328 -0.044 0.000 1.042 124 H CA -0.461 55.569 56.048 -0.030 0.000 1.177 124 H CB 0.228 29.979 29.762 -0.017 0.000 1.524 124 H HN -0.053 nan 8.280 nan 0.000 0.537 125 Q N 2.579 122.101 119.800 -0.463 0.000 2.308 125 Q HA -0.004 4.338 4.340 0.003 0.000 0.313 125 Q C -0.159 175.677 176.000 -0.274 0.000 1.075 125 Q CA 0.353 55.914 55.803 -0.403 0.000 0.995 125 Q CB 0.439 28.990 28.738 -0.312 0.000 1.107 125 Q HN 0.435 nan 8.270 nan 0.000 0.380 126 R N 2.668 123.045 120.500 -0.205 0.000 2.541 126 R HA 0.215 4.556 4.340 0.003 0.000 0.254 126 R C -0.709 175.498 176.300 -0.155 0.000 1.130 126 R CA -0.785 55.242 56.100 -0.122 0.000 1.152 126 R CB 0.579 30.860 30.300 -0.033 0.000 1.222 126 R HN 0.707 nan 8.270 nan 0.000 0.579 127 Y N 1.760 121.956 120.300 -0.174 0.000 2.714 127 Y HA 0.084 4.635 4.550 0.002 0.000 0.333 127 Y C -0.204 175.715 175.900 0.032 0.000 1.220 127 Y CA -0.170 57.864 58.100 -0.111 0.000 1.513 127 Y CB -0.129 38.286 38.460 -0.075 0.000 1.435 127 Y HN 0.469 nan 8.280 nan 0.000 0.489 128 T N -0.482 114.048 114.554 -0.041 0.000 2.927 128 T HA 0.549 4.900 4.350 0.003 0.000 0.281 128 T C 1.462 176.140 174.700 -0.037 0.000 0.998 128 T CA -0.360 61.743 62.100 0.005 0.000 1.019 128 T CB 1.666 70.543 68.868 0.014 0.000 1.061 128 T HN 0.518 nan 8.240 nan 0.000 0.518 129 A N 0.253 123.071 122.820 -0.003 0.000 1.940 129 A HA -0.222 4.099 4.320 0.003 0.000 0.221 129 A C 2.238 179.798 177.584 -0.040 0.000 1.190 129 A CA 2.322 54.349 52.037 -0.017 0.000 0.647 129 A CB -1.200 17.802 19.000 0.002 0.000 0.821 129 A HN 1.036 nan 8.150 nan 0.000 0.457 130 E N -1.623 118.566 120.200 -0.018 0.000 2.072 130 E HA -0.190 4.161 4.350 0.003 0.000 0.191 130 E C 1.826 178.405 176.600 -0.035 0.000 0.985 130 E CA 1.214 57.602 56.400 -0.019 0.000 0.801 130 E CB -0.273 29.430 29.700 0.004 0.000 0.750 130 E HN 0.592 nan 8.360 nan 0.000 0.452 131 F N 1.612 121.459 119.950 -0.172 0.000 2.095 131 F HA -0.248 4.279 4.527 0.002 0.000 0.298 131 F C 2.311 177.962 175.800 -0.248 0.000 1.104 131 F CA 1.955 59.819 58.000 -0.227 0.000 1.232 131 F CB -0.724 38.083 39.000 -0.322 0.000 0.987 131 F HN 0.039 nan 8.300 nan 0.000 0.475 132 V N -0.117 119.571 119.914 -0.375 0.000 2.295 132 V HA -0.298 3.823 4.120 0.003 0.000 0.246 132 V C 2.274 178.187 176.094 -0.301 0.000 1.049 132 V CA 2.237 64.299 62.300 -0.396 0.000 1.024 132 V CB -1.176 30.524 31.823 -0.205 0.000 0.648 132 V HN 0.502 nan 8.190 nan 0.000 0.447 133 Q N 0.631 120.314 119.800 -0.195 0.000 2.112 133 Q HA -0.182 4.160 4.340 0.003 0.000 0.206 133 Q C 1.950 177.850 176.000 -0.166 0.000 0.987 133 Q CA 2.831 58.552 55.803 -0.137 0.000 0.858 133 Q CB -0.750 27.937 28.738 -0.085 0.000 0.905 133 Q HN 0.802 nan 8.270 nan 0.000 0.420 134 I N -0.581 119.845 120.570 -0.241 0.000 2.286 134 I HA -0.248 3.923 4.170 0.003 0.000 0.248 134 I C 2.071 178.027 176.117 -0.268 0.000 1.115 134 I CA 1.091 62.256 61.300 -0.225 0.000 1.392 134 I CB -0.220 37.643 38.000 -0.229 0.000 1.065 134 I HN 0.339 nan 8.210 nan 0.000 0.418 135 M N 0.884 120.194 119.600 -0.485 0.000 2.319 135 M HA -0.109 4.372 4.480 0.003 0.000 0.265 135 M C 1.973 178.205 176.300 -0.113 0.000 1.068 135 M CA 1.723 56.805 55.300 -0.364 0.000 1.118 135 M CB -0.361 31.924 32.600 -0.526 0.000 1.395 135 M HN -0.052 nan 8.290 nan 0.000 0.435 136 K N -0.133 120.197 120.400 -0.118 0.000 2.025 136 K HA -0.130 4.191 4.320 0.003 0.000 0.207 136 K C 1.479 178.070 176.600 -0.015 0.000 1.049 136 K CA 1.577 57.835 56.287 -0.048 0.000 0.933 136 K CB -0.352 32.116 32.500 -0.054 0.000 0.714 136 K HN 0.313 nan 8.250 nan 0.000 0.438 137 D N 0.007 120.395 120.400 -0.020 0.000 2.178 137 D HA -0.158 4.484 4.640 0.003 0.000 0.202 137 D C 1.682 177.996 176.300 0.024 0.000 0.974 137 D CA 0.925 54.922 54.000 -0.005 0.000 0.841 137 D CB -0.223 40.571 40.800 -0.010 0.000 0.953 137 D HN 0.200 nan 8.370 nan 0.000 0.478 138 Y N 1.571 121.827 120.300 -0.073 0.000 2.200 138 Y HA -0.160 4.390 4.550 0.001 0.000 0.290 138 Y C 1.734 177.612 175.900 -0.038 0.000 1.137 138 Y CA 1.432 59.501 58.100 -0.052 0.000 1.163 138 Y CB 0.117 38.542 38.460 -0.058 0.000 0.988 138 Y HN -0.187 nan 8.280 nan 0.000 0.518 139 D N 0.079 120.572 120.400 0.154 0.000 2.117 139 D HA -0.170 4.471 4.640 0.003 0.000 0.198 139 D C 2.055 178.348 176.300 -0.011 0.000 0.982 139 D CA 1.278 55.324 54.000 0.077 0.000 0.828 139 D CB -0.252 40.590 40.800 0.070 0.000 0.967 139 D HN 0.306 nan 8.370 nan 0.000 0.464 140 K N 0.812 121.201 120.400 -0.018 0.000 2.074 140 K HA -0.152 4.169 4.320 0.003 0.000 0.209 140 K C 1.838 178.402 176.600 -0.060 0.000 1.048 140 K CA 1.575 57.841 56.287 -0.034 0.000 0.926 140 K CB -0.120 32.363 32.500 -0.029 0.000 0.713 140 K HN 0.022 nan 8.250 nan 0.000 0.444 141 A N 0.259 123.021 122.820 -0.098 0.000 2.172 141 A HA -0.024 4.297 4.320 0.003 0.000 0.216 141 A C 1.685 179.191 177.584 -0.131 0.000 1.154 141 A CA 0.935 52.896 52.037 -0.126 0.000 0.701 141 A CB -0.269 18.622 19.000 -0.182 0.000 0.789 141 A HN 0.356 nan 8.150 nan 0.000 0.465 142 L N -1.766 119.385 121.223 -0.121 0.000 2.640 142 L HA 0.156 4.498 4.340 0.003 0.000 0.230 142 L C 0.889 177.726 176.870 -0.054 0.000 1.123 142 L CA 0.184 54.968 54.840 -0.093 0.000 0.900 142 L CB 0.095 42.106 42.059 -0.079 0.000 1.146 142 L HN 0.453 nan 8.230 nan 0.000 0.484 143 N N -1.782 116.890 118.700 -0.048 0.000 2.979 143 N HA -0.160 4.581 4.740 0.003 0.000 0.234 143 N C -0.289 175.207 175.510 -0.024 0.000 0.938 143 N CA 0.704 53.733 53.050 -0.034 0.000 0.961 143 N CB -1.325 37.144 38.487 -0.031 0.000 1.089 143 N HN 0.265 nan 8.380 nan 0.000 0.576 144 c N 0.000 118.588 118.600 -0.021 0.000 2.653 144 c HA 0.000 4.572 4.570 0.003 0.000 0.325 144 c CA 0.000 56.323 56.329 -0.010 0.000 1.963 144 c CB 0.000 42.508 42.510 -0.004 0.000 2.134 144 c HN 0.000 nan 8.230 nan 0.000 0.568