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 1gkt_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXXQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK 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 S HA 0.000 4.509 4.470 0.065 0.000 0.327 1 S C 0.000 174.685 174.600 0.141 0.000 1.055 1 S CA 0.000 58.249 58.200 0.082 0.000 1.107 1 S CB 0.000 63.238 63.200 0.063 0.000 0.593 2 T N -0.360 114.290 114.554 0.160 0.000 2.883 2 T HA 0.626 5.346 4.350 0.351 -0.160 0.301 2 T C 0.870 175.737 174.700 0.278 0.000 1.158 2 T CA -1.406 60.861 62.100 0.277 0.000 1.007 2 T CB 2.197 71.236 68.868 0.284 0.000 1.186 2 T HN 0.132 8.439 8.240 0.111 0.000 0.499 3 G N 0.808 109.852 108.800 0.407 0.000 2.620 3 G HA2 0.304 4.439 3.960 0.292 0.000 0.301 3 G HA3 0.304 4.415 3.960 0.252 0.000 0.301 3 G C -1.630 173.556 174.900 0.477 0.000 1.347 3 G CA -0.031 45.281 45.100 0.353 0.000 0.971 3 G HN -0.070 nan 8.290 nan 0.000 0.488 4 S N 2.654 118.570 115.700 0.360 0.000 2.571 4 S HA 0.756 5.452 4.470 0.377 0.000 0.284 4 S C -1.890 172.844 174.600 0.224 0.000 1.128 4 S CA -0.112 58.290 58.200 0.336 0.000 0.970 4 S CB 2.256 65.666 63.200 0.350 0.000 1.039 4 S HN 0.088 nan 8.310 nan 0.000 0.485 5 A N 2.274 125.217 122.820 0.205 0.000 2.498 5 A HA 0.414 4.790 4.320 0.092 0.000 0.298 5 A C -0.696 176.937 177.584 0.082 0.000 1.075 5 A CA -0.210 51.895 52.037 0.113 0.000 0.714 5 A CB 2.323 21.361 19.000 0.063 0.000 1.299 5 A HN 0.319 8.616 8.150 0.245 0.000 0.407 6 T N 4.343 118.922 114.554 0.042 0.000 2.889 6 T HA 0.405 4.777 4.350 0.036 0.000 0.291 6 T C -0.650 174.057 174.700 0.013 0.000 0.995 6 T CA -0.365 61.753 62.100 0.030 0.000 1.092 6 T CB 0.766 69.650 68.868 0.028 0.000 0.954 6 T HN -0.068 nan 8.240 nan 0.000 0.506 7 T N 5.028 119.598 114.554 0.027 0.000 2.841 7 T HA 0.466 4.979 4.350 0.017 -0.153 0.285 7 T C -0.607 174.172 174.700 0.133 0.000 0.991 7 T CA -1.160 60.973 62.100 0.054 0.000 0.966 7 T CB 1.410 70.326 68.868 0.079 0.000 0.962 7 T HN 0.281 8.424 8.240 0.016 0.106 0.438 8 T N 10.338 124.994 114.554 0.170 0.000 2.807 8 T HA 0.570 5.038 4.350 0.195 0.000 0.279 8 T C -2.471 172.337 174.700 0.179 0.000 0.993 8 T CA -2.247 59.958 62.100 0.174 0.000 0.970 8 T CB 0.041 68.948 68.868 0.066 0.000 0.950 8 T HN -0.200 nan 8.240 nan 0.000 0.441 9 P HA 0.257 4.569 4.420 -0.618 -0.263 0.268 9 P C -0.067 177.152 177.300 -0.136 0.000 1.204 9 P CA -0.665 62.278 63.100 -0.263 0.000 0.768 9 P CB 0.459 31.996 31.700 -0.271 0.000 0.842 10 I N -1.072 119.409 120.570 -0.147 0.000 3.564 10 I HA -0.227 3.913 4.170 -0.049 0.000 0.294 10 I C 0.082 176.154 176.117 -0.075 0.000 1.289 10 I CA 0.624 61.880 61.300 -0.072 0.000 1.325 10 I CB -0.326 37.653 38.000 -0.035 0.000 1.039 10 I HN 0.381 8.348 8.210 -0.225 0.108 0.474 11 D N -0.439 119.894 120.400 -0.112 0.000 2.779 11 D HA -0.019 4.564 4.640 -0.094 0.000 0.331 11 D C 0.428 176.633 176.300 -0.158 0.000 1.331 11 D CA -0.671 53.263 54.000 -0.110 0.000 0.866 11 D CB 0.147 40.897 40.800 -0.082 0.000 1.409 11 D HN -0.400 nan 8.370 nan 0.000 0.486 12 S N -1.323 114.263 115.700 -0.191 0.000 2.671 12 S HA 0.163 4.431 4.470 -0.336 0.000 0.220 12 S C 0.628 174.992 174.600 -0.394 0.000 0.951 12 S CA -0.002 58.009 58.200 -0.316 0.000 0.932 12 S CB -0.200 62.819 63.200 -0.302 0.000 0.777 12 S HN -0.104 nan 8.310 nan 0.000 0.508 13 L N 1.975 123.039 121.223 -0.265 0.000 2.959 13 L HA 0.327 4.442 4.340 -0.375 0.000 0.259 13 L C -0.246 176.467 176.870 -0.262 0.000 1.185 13 L CA -0.358 54.264 54.840 -0.364 0.000 0.998 13 L CB 0.163 41.974 42.059 -0.413 0.000 1.337 13 L HN -0.513 nan 8.230 nan 0.000 0.555 14 D N -0.012 120.309 120.400 -0.131 0.000 2.737 14 D HA -0.323 4.059 4.640 -0.428 0.000 0.233 14 D C 0.710 176.972 176.300 -0.064 0.000 1.155 14 D CA 0.464 54.348 54.000 -0.193 0.000 0.667 14 D CB -0.662 40.123 40.800 -0.025 0.000 1.060 14 D HN 0.238 nan 8.370 nan 0.000 0.427 15 D N -2.140 118.269 120.400 0.015 0.000 2.149 15 D HA -0.246 4.666 4.640 0.453 0.000 0.198 15 D C -0.647 175.712 176.300 0.097 0.000 0.990 15 D CA 1.086 55.202 54.000 0.193 0.000 0.839 15 D CB 0.541 41.438 40.800 0.162 0.000 0.948 15 D HN 0.313 nan 8.370 nan 0.000 0.460 16 A N -4.630 118.142 122.820 -0.081 0.000 2.536 16 A HA 0.275 4.635 4.320 0.067 0.000 0.293 16 A C -1.811 175.592 177.584 -0.302 0.000 1.119 16 A CA -0.350 51.656 52.037 -0.051 0.000 0.654 16 A CB 1.378 20.429 19.000 0.085 0.000 1.291 16 A HN -0.291 7.742 8.150 -0.201 -0.003 0.439 17 Y N -1.273 119.088 120.300 0.101 0.000 2.442 17 Y HA 0.757 5.339 4.550 0.053 0.000 0.344 17 Y C -1.018 174.905 175.900 0.037 0.000 0.976 17 Y CA -0.923 57.220 58.100 0.071 0.000 1.040 17 Y CB 2.759 41.277 38.460 0.096 0.000 1.228 17 Y HN 0.076 nan 8.280 nan 0.000 0.451 18 I N -1.261 119.388 120.570 0.132 0.000 2.525 18 I HA 0.621 4.965 4.170 0.046 -0.145 0.301 18 I C -0.854 175.239 176.117 -0.040 0.000 0.992 18 I CA -1.803 59.521 61.300 0.039 0.000 1.162 18 I CB 1.966 39.973 38.000 0.012 0.000 1.332 18 I HN 1.135 9.302 8.210 0.121 0.115 0.458 19 T N 3.334 117.813 114.554 -0.126 0.000 2.937 19 T HA 0.682 4.928 4.350 -0.174 0.000 0.297 19 T C -2.029 172.601 174.700 -0.117 0.000 0.991 19 T CA -2.965 58.981 62.100 -0.257 0.000 0.990 19 T CB 1.751 70.086 68.868 -0.889 0.000 0.991 19 T HN 0.894 9.061 8.240 -0.046 0.045 0.440 20 P HA 0.223 4.839 4.420 -0.050 -0.226 0.271 20 P C -1.462 175.804 177.300 -0.057 0.000 1.226 20 P CA -0.511 62.556 63.100 -0.055 0.000 0.765 20 P CB 0.143 31.818 31.700 -0.042 0.000 0.835 21 V N 3.967 123.837 119.914 -0.073 0.000 2.680 21 V HA 0.354 4.509 4.120 -0.134 -0.116 0.309 21 V C -1.069 174.955 176.094 -0.118 0.000 1.052 21 V CA -1.818 60.407 62.300 -0.126 0.000 0.908 21 V CB 3.009 34.712 31.823 -0.201 0.000 1.001 21 V HN 1.069 9.097 8.190 -0.073 0.118 0.431 22 Q N 5.790 125.522 119.800 -0.114 0.000 2.400 22 Q HA 0.431 4.895 4.340 -0.068 -0.165 0.255 22 Q C -0.788 175.152 176.000 -0.099 0.000 1.008 22 Q CA -0.929 54.826 55.803 -0.081 0.000 0.841 22 Q CB 0.540 29.250 28.738 -0.046 0.000 1.220 22 Q HN 0.543 8.734 8.270 -0.131 0.000 0.474 23 I N 3.409 123.909 120.570 -0.117 0.000 2.412 23 I HA 0.744 5.019 4.170 -0.146 -0.191 0.296 23 I C 0.205 176.295 176.117 -0.044 0.000 0.987 23 I CA -1.326 59.879 61.300 -0.159 0.000 1.180 23 I CB 1.517 39.285 38.000 -0.387 0.000 1.340 23 I HN 0.770 8.819 8.210 -0.101 0.100 0.455 24 G N 6.287 115.082 108.800 -0.008 0.000 2.795 24 G HA2 -0.323 3.707 3.960 0.151 0.000 0.664 24 G HA3 -0.323 3.998 3.960 0.073 -0.317 0.664 24 G C -0.966 173.959 174.900 0.041 0.000 1.381 24 G CA -0.371 44.770 45.100 0.069 0.000 0.853 24 G HN 0.882 9.036 8.290 -0.041 0.112 0.545 25 T N 3.513 118.092 114.554 0.042 0.000 2.791 25 T HA 0.534 4.897 4.350 0.022 0.000 0.288 25 T C -2.111 172.603 174.700 0.023 0.000 0.999 25 T CA -2.131 59.986 62.100 0.027 0.000 0.952 25 T CB 0.109 68.990 68.868 0.023 0.000 0.938 25 T HN -0.283 nan 8.240 nan 0.000 0.444 26 P HA -0.011 4.418 4.420 0.015 0.000 0.277 26 P C -0.430 176.883 177.300 0.021 0.000 1.276 26 P CA -0.851 62.259 63.100 0.017 0.000 0.788 26 P CB 0.590 32.298 31.700 0.012 0.000 1.114 27 A N 0.273 123.101 122.820 0.014 0.000 2.524 27 A HA -0.061 4.263 4.320 0.006 0.000 0.250 27 A C -0.410 177.183 177.584 0.015 0.000 1.078 27 A CA 0.024 52.066 52.037 0.009 0.000 0.761 27 A CB 0.325 19.326 19.000 0.001 0.000 1.012 27 A HN 0.134 nan 8.150 nan 0.000 0.500 28 Q N 1.681 121.493 119.800 0.020 0.000 2.381 28 Q HA 0.129 4.486 4.340 0.028 0.000 0.263 28 Q C -0.083 175.916 176.000 -0.001 0.000 1.030 28 Q CA -0.690 55.133 55.803 0.033 0.000 0.772 28 Q CB 1.519 30.319 28.738 0.103 0.000 1.232 28 Q HN 0.496 8.751 8.270 0.005 0.018 0.476 29 T N 7.968 122.517 114.554 -0.007 0.000 2.729 29 T HA 0.716 5.040 4.350 -0.043 0.000 0.296 29 T C -0.795 173.888 174.700 -0.029 0.000 0.928 29 T CA 0.115 62.199 62.100 -0.026 0.000 1.045 29 T CB 0.433 69.289 68.868 -0.021 0.000 0.902 29 T HN 0.271 nan 8.240 nan 0.000 0.500 30 L N 6.821 128.013 121.223 -0.052 0.000 2.362 30 L HA 0.329 4.646 4.340 -0.039 0.000 0.271 30 L C 0.337 177.169 176.870 -0.063 0.000 1.002 30 L CA -0.768 54.038 54.840 -0.056 0.000 0.818 30 L CB 2.566 44.580 42.059 -0.075 0.000 1.298 30 L HN 0.981 9.050 8.230 -0.075 0.116 0.420 31 N N 5.121 123.787 118.700 -0.056 0.000 2.411 31 N HA 0.086 4.800 4.740 -0.044 0.000 0.259 31 N C -1.638 173.835 175.510 -0.063 0.000 1.103 31 N CA -0.075 52.945 53.050 -0.050 0.000 0.954 31 N CB 0.319 38.782 38.487 -0.040 0.000 1.085 31 N HN 0.247 nan 8.380 nan 0.000 0.485 32 L N 2.732 123.935 121.223 -0.033 0.000 2.354 32 L HA 0.500 4.931 4.340 -0.141 -0.176 0.269 32 L C -1.294 175.616 176.870 0.067 0.000 1.005 32 L CA -1.343 53.469 54.840 -0.047 0.000 0.819 32 L CB 3.107 45.115 42.059 -0.086 0.000 1.311 32 L HN 0.631 8.784 8.230 0.006 0.080 0.423 33 D N 2.033 122.437 120.400 0.008 0.000 2.347 33 D HA 0.240 5.138 4.640 0.145 -0.171 0.235 33 D C 1.348 177.742 176.300 0.157 0.000 1.149 33 D CA -1.266 52.794 54.000 0.100 0.000 0.850 33 D CB 0.749 41.588 40.800 0.064 0.000 1.061 33 D HN 0.643 8.815 8.370 -0.143 0.112 0.487 34 F N 6.967 126.816 119.950 -0.168 0.000 2.494 34 F HA -0.099 4.268 4.527 -0.268 0.000 0.369 34 F C 0.124 175.875 175.800 -0.081 0.000 1.098 34 F CA -0.268 57.583 58.000 -0.248 0.000 1.154 34 F CB 0.603 39.248 39.000 -0.591 0.000 1.103 34 F HN 0.136 nan 8.300 nan 0.000 0.549 35 D N 4.913 125.341 120.400 0.046 0.000 2.461 35 D HA 0.294 5.036 4.640 0.170 0.000 0.240 35 D C 0.819 177.199 176.300 0.132 0.000 1.094 35 D CA -0.899 53.170 54.000 0.116 0.000 0.868 35 D CB 1.666 42.529 40.800 0.106 0.000 1.062 35 D HN 0.204 8.402 8.370 -0.099 0.112 0.530 36 T N 3.670 118.326 114.554 0.171 0.000 3.085 36 T HA 0.021 4.372 4.350 0.182 0.108 0.263 36 T C 0.858 175.818 174.700 0.433 0.000 1.127 36 T CA 1.388 63.625 62.100 0.229 0.000 1.103 36 T CB -0.094 68.834 68.868 0.101 0.000 0.921 36 T HN -0.209 8.142 8.240 0.185 0.000 0.510 37 G N 0.389 109.436 108.800 0.411 0.000 3.088 37 G HA2 -0.042 4.530 3.960 0.435 0.000 0.212 37 G HA3 -0.042 4.343 3.960 0.709 0.000 0.212 37 G C -0.957 174.304 174.900 0.602 0.000 1.173 37 G CA -0.514 44.916 45.100 0.551 0.000 0.779 37 G HN -0.565 8.157 8.290 0.317 -0.241 0.540 38 S N -1.637 114.312 115.700 0.416 0.000 2.705 38 S HA 0.172 4.836 4.470 0.323 0.000 0.280 38 S C -0.762 173.966 174.600 0.213 0.000 1.174 38 S CA -0.263 58.140 58.200 0.339 0.000 0.823 38 S CB 1.884 65.345 63.200 0.435 0.000 1.162 38 S HN -0.620 7.724 8.310 0.329 0.162 0.487 39 S N 1.548 117.346 115.700 0.163 0.000 2.694 39 S HA 0.264 4.777 4.470 0.072 0.000 0.232 39 S C -1.825 172.813 174.600 0.063 0.000 1.017 39 S CA 0.501 58.754 58.200 0.089 0.000 1.139 39 S CB 0.376 63.615 63.200 0.065 0.000 1.247 39 S HN 0.229 nan 8.310 nan 0.000 0.452 40 D N 0.752 121.201 120.400 0.083 0.000 2.787 40 D HA 0.314 4.940 4.640 -0.023 0.000 0.246 40 D C -0.087 176.185 176.300 -0.046 0.000 1.150 40 D CA -0.040 53.980 54.000 0.033 0.000 0.864 40 D CB 2.573 43.443 40.800 0.117 0.000 1.481 40 D HN -0.302 8.149 8.370 0.135 0.000 0.509 41 L N 5.848 126.981 121.223 -0.151 0.000 2.270 41 L HA 0.536 4.693 4.340 -0.306 0.000 0.286 41 L C -0.312 176.396 176.870 -0.269 0.000 1.059 41 L CA -0.924 53.769 54.840 -0.245 0.000 0.839 41 L CB 0.223 42.142 42.059 -0.233 0.000 1.221 41 L HN 0.474 nan 8.230 nan 0.000 0.431 42 W N 6.242 127.294 121.300 -0.414 0.000 2.882 42 W HA 1.087 5.443 4.660 -0.506 0.000 0.345 42 W C -2.565 173.805 176.519 -0.247 0.000 1.125 42 W CA -2.191 54.865 57.345 -0.481 0.000 1.167 42 W CB 2.360 31.334 29.460 -0.810 0.000 1.431 42 W HN 0.064 nan 8.180 nan 0.000 0.543 43 V N -4.974 115.009 119.914 0.115 0.000 3.087 43 V HA 0.500 4.546 4.120 -0.336 -0.128 0.306 43 V C -1.732 174.547 176.094 0.309 0.000 1.187 43 V CA -2.073 60.233 62.300 0.010 0.000 0.999 43 V CB 2.940 34.742 31.823 -0.035 0.000 1.049 43 V HN 0.767 9.167 8.190 0.349 0.000 0.431 44 F N 3.891 123.958 119.950 0.195 0.000 2.608 44 F HA 0.143 4.879 4.527 0.349 0.000 0.380 44 F C 0.104 176.038 175.800 0.223 0.000 1.083 44 F CA 2.259 60.408 58.000 0.248 0.000 1.266 44 F CB 0.019 39.113 39.000 0.156 0.000 1.076 44 F HN 0.373 8.955 8.300 0.470 0.000 0.574 45 S N 2.916 118.827 115.700 0.352 0.000 2.732 45 S HA 0.316 5.131 4.470 0.221 -0.212 0.293 45 S C 0.901 175.594 174.600 0.154 0.000 1.159 45 S CA -1.082 57.258 58.200 0.233 0.000 0.847 45 S CB 1.759 65.093 63.200 0.224 0.000 1.169 45 S HN 0.155 8.649 8.310 0.307 0.000 0.501 46 S N 0.401 116.132 115.700 0.052 0.000 2.442 46 S HA -0.056 4.446 4.470 0.055 0.000 0.236 46 S C 1.657 176.294 174.600 0.060 0.000 1.007 46 S CA 1.102 59.322 58.200 0.034 0.000 0.965 46 S CB -0.255 62.926 63.200 -0.031 0.000 0.773 46 S HN 0.157 nan 8.310 nan 0.000 0.504 47 E N 1.382 121.632 120.200 0.083 0.000 2.358 47 E HA 0.107 4.501 4.350 0.072 0.000 0.195 47 E C 0.669 177.325 176.600 0.094 0.000 1.010 47 E CA -0.423 56.034 56.400 0.094 0.000 0.856 47 E CB -0.002 29.779 29.700 0.134 0.000 0.795 47 E HN 0.401 nan 8.360 nan 0.000 0.504 48 T N 3.343 117.972 114.554 0.125 0.000 2.902 48 T HA -0.019 4.378 4.350 0.079 0.000 0.301 48 T C 0.311 175.076 174.700 0.109 0.000 1.012 48 T CA -0.073 62.101 62.100 0.122 0.000 1.151 48 T CB 0.374 69.365 68.868 0.204 0.000 0.946 48 T HN -0.363 nan 8.240 nan 0.000 0.542 49 T N 6.424 121.025 114.554 0.078 0.000 2.738 49 T HA -0.106 4.277 4.350 0.056 0.000 0.277 49 T C 1.509 176.269 174.700 0.099 0.000 0.981 49 T CA 0.134 62.276 62.100 0.070 0.000 1.211 49 T CB 0.272 69.168 68.868 0.047 0.000 0.932 49 T HN 0.010 nan 8.240 nan 0.000 0.522 50 A N 7.811 130.682 122.820 0.085 0.000 1.894 50 A HA -0.315 4.064 4.320 0.099 0.000 0.220 50 A C 2.547 180.185 177.584 0.089 0.000 1.237 50 A CA 1.898 53.986 52.037 0.085 0.000 0.660 50 A CB -0.430 18.605 19.000 0.058 0.000 0.835 50 A HN 0.392 nan 8.150 nan 0.000 0.461 51 S N 0.187 115.930 115.700 0.073 0.000 2.465 51 S HA -0.212 4.295 4.470 0.061 0.000 0.241 51 S C 1.663 176.319 174.600 0.093 0.000 1.000 51 S CA 0.847 59.088 58.200 0.069 0.000 0.964 51 S CB -0.463 62.768 63.200 0.051 0.000 0.763 51 S HN 0.570 nan 8.310 nan 0.000 0.512 52 E N 0.659 120.934 120.200 0.125 0.000 2.442 52 E HA 0.030 4.474 4.350 0.156 0.000 0.195 52 E C -1.546 175.214 176.600 0.267 0.000 1.030 52 E CA -0.544 55.964 56.400 0.180 0.000 0.869 52 E CB 0.554 30.359 29.700 0.175 0.000 0.857 52 E HN 0.190 nan 8.360 nan 0.000 0.505 57 T N 4.992 119.492 114.554 -0.090 0.000 2.799 57 T HA 0.054 4.395 4.350 -0.016 0.000 0.296 57 T C -0.447 174.275 174.700 0.038 0.000 0.947 57 T CA 0.661 62.748 62.100 -0.021 0.000 1.141 57 T CB 0.037 68.896 68.868 -0.014 0.000 0.891 57 T HN 0.482 9.025 8.240 -0.098 -0.362 0.533 58 I N 0.518 121.131 120.570 0.073 0.000 2.498 58 I HA 0.194 4.643 4.170 0.227 -0.143 0.301 58 I C -1.045 175.171 176.117 0.165 0.000 0.984 58 I CA -2.257 59.134 61.300 0.153 0.000 1.204 58 I CB 2.413 40.499 38.000 0.143 0.000 1.362 58 I HN 0.067 8.304 8.210 0.046 0.000 0.471 59 Y N 6.787 127.125 120.300 0.064 0.000 2.404 59 Y HA 0.221 4.929 4.550 -0.007 -0.163 0.344 59 Y C 0.215 176.110 175.900 -0.008 0.000 0.995 59 Y CA -0.629 57.480 58.100 0.014 0.000 1.201 59 Y CB 1.089 39.554 38.460 0.009 0.000 1.151 59 Y HN 0.972 9.329 8.280 0.347 0.131 0.517 60 T N 9.090 123.392 114.554 -0.420 0.000 2.853 60 T HA 0.474 4.547 4.350 -0.461 0.000 0.317 60 T C -1.296 172.971 174.700 -0.721 0.000 1.059 60 T CA -3.404 58.407 62.100 -0.481 0.000 0.954 60 T CB 0.156 68.903 68.868 -0.201 0.000 0.994 60 T HN 0.141 nan 8.240 nan 0.000 0.479 61 P HA 0.043 3.975 4.420 -0.813 0.000 0.223 61 P C 0.851 177.907 177.300 -0.408 0.000 1.151 61 P CA 0.461 63.039 63.100 -0.870 0.000 0.787 61 P CB 0.436 31.370 31.700 -1.277 0.000 0.788 62 S N -0.571 114.943 115.700 -0.310 0.000 2.481 62 S HA -0.076 4.322 4.470 -0.119 0.000 0.231 62 S C 1.454 175.989 174.600 -0.108 0.000 0.996 62 S CA 0.810 58.918 58.200 -0.153 0.000 0.942 62 S CB -0.199 62.937 63.200 -0.106 0.000 0.768 62 S HN -0.153 nan 8.310 nan 0.000 0.520 63 K N 1.109 121.431 120.400 -0.129 0.000 2.404 63 K HA 0.166 4.455 4.320 -0.051 0.000 0.194 63 K C 0.574 177.147 176.600 -0.045 0.000 1.023 63 K CA -0.217 56.027 56.287 -0.072 0.000 1.094 63 K CB 0.343 32.806 32.500 -0.062 0.000 0.841 63 K HN 0.070 nan 8.250 nan 0.000 0.523 64 S N 2.256 117.922 115.700 -0.057 0.000 2.429 64 S HA 0.265 4.743 4.470 0.013 0.000 0.302 64 S C 1.469 176.068 174.600 -0.002 0.000 1.115 64 S CA -1.258 56.939 58.200 -0.004 0.000 1.095 64 S CB 0.567 63.794 63.200 0.044 0.000 0.987 64 S HN -0.168 nan 8.310 nan 0.000 0.474 65 T N 4.555 119.115 114.554 0.011 0.000 2.821 65 T HA -0.147 4.209 4.350 0.010 0.000 0.267 65 T C 1.239 175.955 174.700 0.026 0.000 1.046 65 T CA 0.974 63.082 62.100 0.015 0.000 1.139 65 T CB 0.398 69.275 68.868 0.014 0.000 0.871 65 T HN 0.285 nan 8.240 nan 0.000 0.454 66 T N 1.836 116.410 114.554 0.034 0.000 2.770 66 T HA -0.069 4.304 4.350 0.038 0.000 0.263 66 T C 0.858 175.596 174.700 0.064 0.000 1.039 66 T CA -0.440 61.686 62.100 0.044 0.000 1.142 66 T CB -0.463 68.430 68.868 0.041 0.000 0.868 66 T HN -0.471 nan 8.240 nan 0.000 0.435 67 A N 4.349 127.215 122.820 0.077 0.000 2.600 67 A HA -0.251 4.160 4.320 0.152 0.000 0.253 67 A C -0.883 176.793 177.584 0.153 0.000 0.997 67 A CA 0.523 52.629 52.037 0.115 0.000 0.820 67 A CB 0.481 19.507 19.000 0.042 0.000 0.888 67 A HN -0.096 nan 8.150 nan 0.000 0.508 68 K N 2.080 122.613 120.400 0.221 0.000 2.306 68 K HA 0.303 4.741 4.320 0.196 0.000 0.236 68 K C 0.127 176.930 176.600 0.339 0.000 1.013 68 K CA -1.105 55.315 56.287 0.222 0.000 0.857 68 K CB 2.382 34.956 32.500 0.122 0.000 1.214 68 K HN 0.721 8.970 8.250 0.230 0.139 0.449 69 L N 3.495 124.818 121.223 0.167 0.000 2.277 69 L HA 0.344 4.473 4.340 -0.352 0.000 0.284 69 L C -0.335 176.478 176.870 -0.095 0.000 1.028 69 L CA -0.469 54.318 54.840 -0.089 0.000 0.835 69 L CB -0.056 41.942 42.059 -0.103 0.000 1.215 69 L HN 0.382 nan 8.230 nan 0.000 0.425 70 L N 6.472 127.626 121.223 -0.115 0.000 2.699 70 L HA 0.103 4.428 4.340 -0.025 0.000 0.283 70 L C -0.843 175.983 176.870 -0.074 0.000 1.166 70 L CA -0.084 54.722 54.840 -0.058 0.000 1.043 70 L CB 0.166 42.209 42.059 -0.027 0.000 1.369 70 L HN 0.194 nan 8.230 nan 0.000 0.462 71 S N 4.882 120.551 115.700 -0.050 0.000 2.537 71 S HA -0.057 4.375 4.470 -0.063 0.000 0.286 71 S C 1.387 175.969 174.600 -0.031 0.000 1.299 71 S CA 0.058 58.232 58.200 -0.044 0.000 1.067 71 S CB 0.141 63.326 63.200 -0.025 0.000 0.864 71 S HN 0.517 8.809 8.310 -0.031 0.000 0.494 72 G N 1.696 110.476 108.800 -0.033 0.000 2.162 72 G HA2 -0.233 3.717 3.960 -0.017 0.000 0.260 72 G HA3 -0.233 3.712 3.960 -0.025 0.000 0.260 72 G C 0.013 174.904 174.900 -0.015 0.000 0.976 72 G CA -0.044 45.043 45.100 -0.023 0.000 0.655 72 G HN 0.988 nan 8.290 nan 0.000 0.533 73 A N 1.632 124.445 122.820 -0.012 0.000 2.312 73 A HA 0.690 5.022 4.320 0.019 0.000 0.328 73 A C -0.603 177.005 177.584 0.041 0.000 1.158 73 A CA -0.586 51.462 52.037 0.017 0.000 0.821 73 A CB 1.235 20.251 19.000 0.026 0.000 1.170 73 A HN 0.015 nan 8.150 nan 0.000 0.490 74 T N -0.735 113.865 114.554 0.076 0.000 2.885 74 T HA 0.330 4.743 4.350 0.106 0.000 0.322 74 T C -1.821 172.969 174.700 0.150 0.000 1.387 74 T CA -0.189 61.950 62.100 0.065 0.000 1.041 74 T CB 2.104 70.939 68.868 -0.055 0.000 1.287 74 T HN -0.064 nan 8.240 nan 0.000 0.491 75 W N 0.662 121.936 121.300 -0.043 0.000 3.138 75 W HA 0.535 5.315 4.660 -0.043 -0.145 0.331 75 W C -1.604 174.866 176.519 -0.082 0.000 1.166 75 W CA -0.894 56.422 57.345 -0.048 0.000 1.212 75 W CB 0.556 30.001 29.460 -0.025 0.000 1.399 75 W HN 0.419 8.328 8.180 -0.451 0.000 0.514 76 S N 5.104 120.812 115.700 0.014 0.000 2.546 76 S HA 0.639 4.898 4.470 -0.352 0.000 0.272 76 S C -1.965 172.629 174.600 -0.010 0.000 1.140 76 S CA -0.280 57.836 58.200 -0.141 0.000 0.920 76 S CB 2.512 65.598 63.200 -0.190 0.000 1.083 76 S HN -0.038 nan 8.310 nan 0.000 0.476 77 I N 4.171 124.702 120.570 -0.064 0.000 2.752 77 I HA 0.374 4.470 4.170 -0.124 0.000 0.295 77 I C -2.485 173.414 176.117 -0.363 0.000 1.219 77 I CA -0.001 61.205 61.300 -0.157 0.000 1.030 77 I CB 3.832 41.782 38.000 -0.083 0.000 1.259 77 I HN 0.702 8.834 8.210 -0.129 0.000 0.423 78 S N 4.981 120.428 115.700 -0.422 0.000 2.536 78 S HA 0.564 4.967 4.470 -0.346 -0.141 0.298 78 S C -1.336 172.963 174.600 -0.503 0.000 1.083 78 S CA -1.588 56.379 58.200 -0.389 0.000 0.995 78 S CB 2.358 65.469 63.200 -0.149 0.000 1.058 78 S HN -0.029 8.102 8.310 -0.299 0.000 0.488 79 Y N 2.954 123.320 120.300 0.110 0.000 2.650 79 Y HA 0.261 4.906 4.550 0.158 0.000 0.331 79 Y C -0.134 175.811 175.900 0.074 0.000 1.082 79 Y CA -1.426 56.751 58.100 0.128 0.000 1.171 79 Y CB 2.225 40.789 38.460 0.173 0.000 1.326 79 Y HN 0.071 8.402 8.280 0.086 0.000 0.513 80 G N -0.104 108.850 108.800 0.257 0.000 2.446 80 G HA2 -0.410 3.602 3.960 0.087 0.000 0.217 80 G HA3 -0.410 3.596 3.960 0.078 0.000 0.217 80 G C 0.356 175.303 174.900 0.077 0.000 1.168 80 G CA 1.638 46.807 45.100 0.116 0.000 0.771 80 G HN 0.538 9.031 8.290 0.339 0.000 0.551 81 D N -0.074 120.385 120.400 0.098 0.000 2.378 81 D HA -0.197 4.458 4.640 0.024 0.000 0.227 81 D C 1.739 178.057 176.300 0.030 0.000 1.012 81 D CA -0.318 53.709 54.000 0.046 0.000 0.905 81 D CB -0.775 40.045 40.800 0.034 0.000 0.895 81 D HN -0.394 8.068 8.370 0.153 0.000 0.532 82 G N -0.264 108.569 108.800 0.055 0.000 2.234 82 G HA2 -0.266 3.697 3.960 0.005 0.000 0.235 82 G HA3 -0.266 3.707 3.960 0.021 0.000 0.235 82 G C 0.187 175.101 174.900 0.024 0.000 0.997 82 G CA -0.252 44.863 45.100 0.026 0.000 0.623 82 G HN -0.043 nan 8.290 nan 0.000 0.514 83 S N 1.132 116.848 115.700 0.026 0.000 2.580 83 S HA 0.137 4.558 4.470 -0.080 0.000 0.261 83 S C -0.052 174.626 174.600 0.131 0.000 1.366 83 S CA -0.248 57.932 58.200 -0.033 0.000 0.996 83 S CB 0.575 63.565 63.200 -0.350 0.000 0.902 83 S HN -0.006 nan 8.310 nan 0.000 0.566 84 S N -0.865 114.920 115.700 0.141 0.000 2.611 84 S HA 0.674 5.209 4.470 0.107 0.000 0.270 84 S C -1.834 172.830 174.600 0.108 0.000 1.131 84 S CA -0.174 58.092 58.200 0.110 0.000 0.826 84 S CB 2.164 65.348 63.200 -0.027 0.000 1.095 84 S HN 0.162 nan 8.310 nan 0.000 0.461 85 S N -1.415 114.236 115.700 -0.082 0.000 2.565 85 S HA 0.432 4.825 4.470 -0.273 -0.088 0.274 85 S C -2.079 172.178 174.600 -0.572 0.000 1.144 85 S CA 0.455 58.459 58.200 -0.327 0.000 0.849 85 S CB 2.844 65.639 63.200 -0.675 0.000 1.103 85 S HN 0.070 8.307 8.310 -0.122 0.000 0.455 86 S N -0.751 114.412 115.700 -0.895 0.000 2.752 86 S HA 0.698 3.659 4.470 -2.614 -0.059 0.284 86 S C -1.556 172.101 174.600 -1.571 0.000 1.189 86 S CA -0.455 56.799 58.200 -1.576 0.000 0.835 86 S CB 3.604 66.301 63.200 -0.838 0.000 1.192 86 S HN 0.102 8.023 8.310 -0.648 0.000 0.506 87 G N -1.550 106.290 108.800 -1.600 0.000 2.368 87 G HA2 -0.047 4.055 3.960 -0.280 0.000 0.269 87 G HA3 -0.047 3.678 3.960 -0.391 0.000 0.269 87 G C -2.601 172.031 174.900 -0.446 0.000 1.291 87 G CA 0.701 45.397 45.100 -0.674 0.000 0.903 87 G HN -0.077 7.196 8.290 -1.695 0.000 0.483 88 D N -1.138 119.364 120.400 0.168 0.000 2.654 88 D HA 0.384 5.147 4.640 0.205 0.000 0.255 88 D C -0.284 176.275 176.300 0.432 0.000 1.101 88 D CA -0.621 53.520 54.000 0.235 0.000 1.116 88 D CB 0.649 41.463 40.800 0.023 0.000 1.348 88 D HN -0.092 nan 8.370 nan 0.000 0.609 89 V N -0.516 119.486 119.914 0.147 0.000 2.656 89 V HA 0.266 4.506 4.120 0.199 0.000 0.307 89 V C 0.102 176.120 176.094 -0.127 0.000 1.051 89 V CA -1.319 61.037 62.300 0.094 0.000 0.893 89 V CB 0.507 32.382 31.823 0.087 0.000 0.999 89 V HN 0.024 nan 8.190 nan 0.000 0.426 90 Y N 4.099 124.473 120.300 0.124 0.000 2.524 90 Y HA 0.436 5.042 4.550 0.094 0.000 0.344 90 Y C -0.425 175.517 175.900 0.071 0.000 1.012 90 Y CA -1.377 56.791 58.100 0.113 0.000 1.068 90 Y CB 3.534 42.101 38.460 0.178 0.000 1.249 90 Y HN 0.230 nan 8.280 nan 0.000 0.468 91 T N 1.134 115.822 114.554 0.224 0.000 2.795 91 T HA 0.257 4.821 4.350 0.097 -0.156 0.282 91 T C 0.592 175.376 174.700 0.140 0.000 0.980 91 T CA -1.261 60.918 62.100 0.130 0.000 1.012 91 T CB 0.553 69.468 68.868 0.077 0.000 0.936 91 T HN 0.626 8.885 8.240 0.251 0.131 0.457 92 D N 3.345 123.796 120.400 0.085 0.000 2.623 92 D HA 0.287 4.972 4.640 0.076 0.000 0.241 92 D C -0.067 176.245 176.300 0.020 0.000 1.241 92 D CA -0.234 53.804 54.000 0.064 0.000 0.788 92 D CB 2.811 43.659 40.800 0.081 0.000 1.413 92 D HN 0.032 nan 8.370 nan 0.000 0.429 93 T N 2.936 117.501 114.554 0.017 0.000 2.870 93 T HA 0.113 4.472 4.350 0.015 0.000 0.300 93 T C -0.924 173.769 174.700 -0.012 0.000 0.989 93 T CA -0.007 62.099 62.100 0.010 0.000 1.139 93 T CB 0.650 69.526 68.868 0.015 0.000 0.920 93 T HN 0.034 nan 8.240 nan 0.000 0.537 94 V N 6.629 126.553 119.914 0.017 0.000 2.638 94 V HA 0.587 4.868 4.120 -0.072 -0.205 0.306 94 V C -1.547 174.597 176.094 0.084 0.000 1.052 94 V CA -1.474 60.826 62.300 -0.000 0.000 0.885 94 V CB 2.783 34.599 31.823 -0.012 0.000 0.999 94 V HN 0.938 9.052 8.190 0.055 0.108 0.424 95 S N 7.488 123.177 115.700 -0.018 0.000 2.532 95 S HA 1.050 5.819 4.470 0.119 -0.228 0.299 95 S C -1.509 173.025 174.600 -0.110 0.000 1.105 95 S CA -0.603 57.602 58.200 0.008 0.000 1.018 95 S CB 2.811 66.018 63.200 0.012 0.000 1.021 95 S HN 0.442 8.699 8.310 -0.088 0.000 0.483 96 V N 4.554 124.404 119.914 -0.107 0.000 2.398 96 V HA 0.378 4.410 4.120 -0.148 0.000 0.282 96 V C 1.367 177.457 176.094 -0.007 0.000 1.014 96 V CA -1.119 61.073 62.300 -0.180 0.000 0.838 96 V CB 0.553 32.056 31.823 -0.535 0.000 1.018 96 V HN 0.997 9.122 8.190 0.080 0.113 0.432 97 G N 8.155 116.975 108.800 0.034 0.000 2.246 97 G HA2 -0.303 3.751 3.960 0.155 0.000 0.273 97 G HA3 -0.303 3.704 3.960 0.078 0.000 0.273 97 G C 1.158 176.124 174.900 0.109 0.000 1.055 97 G CA -0.312 44.847 45.100 0.098 0.000 0.851 97 G HN 0.680 nan 8.290 nan 0.000 0.500 98 G N -1.430 107.413 108.800 0.072 0.000 2.284 98 G HA2 -0.266 3.742 3.960 0.080 0.000 0.230 98 G HA3 -0.266 3.725 3.960 0.051 0.000 0.230 98 G C 0.245 175.193 174.900 0.081 0.000 1.021 98 G CA -0.565 44.578 45.100 0.071 0.000 0.619 98 G HN -0.000 nan 8.290 nan 0.000 0.510 99 L N 3.448 124.736 121.223 0.108 0.000 2.433 99 L HA 0.361 4.759 4.340 0.097 0.000 0.275 99 L C -0.797 176.152 176.870 0.130 0.000 1.128 99 L CA -0.125 54.786 54.840 0.119 0.000 0.875 99 L CB 0.347 42.493 42.059 0.145 0.000 1.171 99 L HN -0.288 nan 8.230 nan 0.000 0.463 100 T N 10.298 124.897 114.554 0.075 0.000 2.771 100 T HA 0.348 4.758 4.350 0.100 0.000 0.281 100 T C -1.449 173.262 174.700 0.019 0.000 0.982 100 T CA -0.233 61.905 62.100 0.064 0.000 0.978 100 T CB 0.871 69.761 68.868 0.036 0.000 0.930 100 T HN 0.119 nan 8.240 nan 0.000 0.447 101 V N 6.377 126.312 119.914 0.034 0.000 2.495 101 V HA 0.335 4.402 4.120 -0.088 0.000 0.298 101 V C -0.045 176.042 176.094 -0.011 0.000 1.031 101 V CA -1.703 60.567 62.300 -0.050 0.000 0.871 101 V CB 2.268 33.981 31.823 -0.183 0.000 0.988 101 V HN 1.097 9.238 8.190 0.134 0.129 0.432 102 T N 5.009 119.546 114.554 -0.028 0.000 2.875 102 T HA 0.386 4.738 4.350 0.003 0.000 0.284 102 T C 0.651 175.342 174.700 -0.014 0.000 0.995 102 T CA -0.945 61.149 62.100 -0.011 0.000 1.060 102 T CB 0.914 69.777 68.868 -0.008 0.000 0.967 102 T HN 0.075 nan 8.240 nan 0.000 0.476 103 G N 2.375 111.177 108.800 0.002 0.000 2.147 103 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.244 103 G HA3 -0.285 3.688 3.960 0.021 0.000 0.244 103 G C 0.467 175.366 174.900 -0.002 0.000 1.005 103 G CA 0.321 45.424 45.100 0.005 0.000 0.713 103 G HN -0.028 8.271 8.290 0.015 0.000 0.515 104 Q N 1.859 121.657 119.800 -0.002 0.000 2.286 104 Q HA -0.008 4.320 4.340 -0.020 0.000 0.267 104 Q C 0.690 176.687 176.000 -0.005 0.000 1.028 104 Q CA -0.399 55.401 55.803 -0.005 0.000 0.901 104 Q CB 0.589 29.346 28.738 0.031 0.000 1.183 104 Q HN -0.158 nan 8.270 nan 0.000 0.392 105 A N 7.783 130.595 122.820 -0.014 0.000 2.484 105 A HA 0.123 4.457 4.320 0.023 0.000 0.268 105 A C -0.752 176.803 177.584 -0.048 0.000 1.114 105 A CA -0.532 51.498 52.037 -0.012 0.000 0.780 105 A CB 0.619 19.607 19.000 -0.021 0.000 1.061 105 A HN 0.446 nan 8.150 nan 0.000 0.505 106 V N 5.241 125.146 119.914 -0.015 0.000 2.328 106 V HA 0.030 4.061 4.120 -0.149 0.000 0.278 106 V C -1.051 175.045 176.094 0.003 0.000 1.021 106 V CA -1.532 60.727 62.300 -0.069 0.000 0.838 106 V CB 0.877 32.612 31.823 -0.147 0.000 0.999 106 V HN 1.034 9.144 8.190 0.075 0.125 0.447 107 E N 7.713 127.808 120.200 -0.174 0.000 2.223 107 E HA 0.033 4.418 4.350 -0.116 -0.105 0.282 107 E C -1.278 175.388 176.600 0.110 0.000 1.046 107 E CA -0.334 55.871 56.400 -0.324 0.000 0.857 107 E CB 0.899 29.765 29.700 -1.390 0.000 1.055 107 E HN 1.290 9.359 8.360 -0.271 0.128 0.409 108 S N 5.793 121.803 115.700 0.518 0.000 2.465 108 S HA 0.330 5.113 4.470 0.522 0.000 0.279 108 S C -0.991 174.049 174.600 0.733 0.000 1.201 108 S CA -0.274 58.288 58.200 0.604 0.000 1.053 108 S CB 1.227 64.784 63.200 0.594 0.000 0.953 108 S HN 1.015 9.553 8.310 0.576 0.118 0.488 109 A N 8.490 131.666 122.820 0.593 0.000 2.347 109 A HA 0.401 5.107 4.320 0.307 -0.202 0.287 109 A C -0.114 177.535 177.584 0.108 0.000 1.199 109 A CA -1.028 51.208 52.037 0.331 0.000 0.851 109 A CB 0.607 19.705 19.000 0.164 0.000 1.118 109 A HN 0.347 8.798 8.150 0.502 0.000 0.525 110 K N 3.411 123.792 120.400 -0.033 0.000 2.137 110 K HA -0.094 4.418 4.320 0.030 -0.174 0.202 110 K C 0.974 177.539 176.600 -0.059 0.000 1.052 110 K CA 2.043 58.308 56.287 -0.037 0.000 0.961 110 K CB 0.973 33.422 32.500 -0.084 0.000 0.741 110 K HN 0.563 8.572 8.250 -0.209 0.116 0.452 111 K N -3.146 117.171 120.400 -0.139 0.000 2.477 111 K HA 0.239 4.534 4.320 -0.042 0.000 0.255 111 K C -2.374 174.133 176.600 -0.154 0.000 0.952 111 K CA -0.756 55.464 56.287 -0.111 0.000 0.826 111 K CB 4.265 36.695 32.500 -0.117 0.000 1.331 111 K HN -0.544 7.556 8.250 -0.251 0.000 0.437 112 V N -2.435 117.449 119.914 -0.050 0.000 2.808 112 V HA 0.601 4.800 4.120 -0.050 -0.109 0.308 112 V C -0.977 175.202 176.094 0.143 0.000 1.099 112 V CA -2.710 59.605 62.300 0.024 0.000 0.920 112 V CB 3.015 34.863 31.823 0.041 0.000 1.014 112 V HN 0.967 9.791 8.190 0.025 -0.619 0.425 113 S N 4.079 119.874 115.700 0.158 0.000 2.580 113 S HA -0.070 4.431 4.470 0.053 0.000 0.261 113 S C 1.313 175.987 174.600 0.123 0.000 1.366 113 S CA 0.695 58.947 58.200 0.087 0.000 0.996 113 S CB 1.200 64.409 63.200 0.015 0.000 0.902 113 S HN 0.707 9.035 8.310 0.207 0.106 0.566 114 S N 0.465 116.207 115.700 0.069 0.000 2.399 114 S HA -0.260 4.281 4.470 0.117 0.000 0.231 114 S C 2.427 177.083 174.600 0.092 0.000 1.022 114 S CA 2.476 60.727 58.200 0.085 0.000 0.983 114 S CB -0.790 62.438 63.200 0.046 0.000 0.803 114 S HN 0.472 8.802 8.310 0.033 0.000 0.480 115 S N 0.503 116.215 115.700 0.019 0.000 2.356 115 S HA 0.044 4.522 4.470 0.014 0.000 0.223 115 S C 2.513 177.176 174.600 0.104 0.000 1.032 115 S CA 1.265 59.453 58.200 -0.021 0.000 1.005 115 S CB -0.189 62.899 63.200 -0.186 0.000 0.867 115 S HN 0.084 nan 8.310 nan 0.000 0.449 116 F N 1.530 121.629 119.950 0.250 0.000 2.113 116 F HA -0.142 4.580 4.527 0.325 0.000 0.297 116 F C 2.994 179.018 175.800 0.372 0.000 1.103 116 F CA -0.283 57.944 58.000 0.379 0.000 1.248 116 F CB -0.384 38.948 39.000 0.553 0.000 0.999 116 F HN -0.032 nan 8.300 nan 0.000 0.475 117 T N 1.288 116.174 114.554 0.553 0.000 2.737 117 T HA -0.317 4.282 4.350 0.415 0.000 0.269 117 T C 1.375 176.185 174.700 0.184 0.000 1.040 117 T CA 2.508 64.826 62.100 0.365 0.000 1.142 117 T CB -0.036 69.003 68.868 0.286 0.000 0.861 117 T HN -0.162 8.383 8.240 0.509 0.000 0.456 118 E N 0.446 120.744 120.200 0.164 0.000 2.358 118 E HA 0.001 4.395 4.350 0.072 0.000 0.195 118 E C -0.291 176.364 176.600 0.092 0.000 1.010 118 E CA -0.136 56.323 56.400 0.099 0.000 0.856 118 E CB 0.100 29.847 29.700 0.079 0.000 0.795 118 E HN 0.124 nan 8.360 nan 0.000 0.504 119 D N -0.755 119.733 120.400 0.148 0.000 2.468 119 D HA 0.103 4.798 4.640 0.093 0.000 0.218 119 D C 0.563 176.893 176.300 0.050 0.000 1.155 119 D CA -0.110 53.970 54.000 0.134 0.000 0.924 119 D CB 0.816 41.767 40.800 0.252 0.000 1.029 119 D HN -0.041 8.318 8.370 0.243 0.157 0.515 120 S N 4.795 120.495 115.700 -0.000 0.000 2.406 120 S HA -0.088 4.315 4.470 -0.111 0.000 0.228 120 S C 1.927 176.487 174.600 -0.067 0.000 1.020 120 S CA 1.000 59.164 58.200 -0.059 0.000 0.965 120 S CB -0.154 63.023 63.200 -0.038 0.000 0.798 120 S HN -0.022 nan 8.310 nan 0.000 0.488 121 T N 0.953 115.490 114.554 -0.028 0.000 3.129 121 T HA -0.023 4.304 4.350 -0.038 0.000 0.251 121 T C 0.494 175.180 174.700 -0.022 0.000 1.117 121 T CA 0.129 62.214 62.100 -0.026 0.000 1.034 121 T CB -0.176 68.685 68.868 -0.012 0.000 0.968 121 T HN 0.024 nan 8.240 nan 0.000 0.526 122 I N 3.037 123.596 120.570 -0.019 0.000 2.493 122 I HA 0.020 4.173 4.170 -0.029 0.000 0.279 122 I C -1.662 174.425 176.117 -0.050 0.000 1.045 122 I CA -0.129 61.163 61.300 -0.014 0.000 1.106 122 I CB 1.757 39.791 38.000 0.056 0.000 1.216 122 I HN -0.429 nan 8.210 nan 0.000 0.459 123 D N 4.333 124.683 120.400 -0.083 0.000 2.347 123 D HA -0.017 4.577 4.640 -0.077 0.000 0.215 123 D C -0.424 175.839 176.300 -0.062 0.000 0.976 123 D CA 0.889 54.861 54.000 -0.046 0.000 0.884 123 D CB 1.751 42.520 40.800 -0.052 0.000 0.915 123 D HN 0.736 8.961 8.370 -0.081 0.096 0.526 124 G N -5.167 103.420 108.800 -0.354 0.000 2.327 124 G HA2 0.208 3.757 3.960 -0.925 0.000 0.291 124 G HA3 0.208 3.151 3.960 -1.694 0.000 0.291 124 G C -3.337 171.085 174.900 -0.797 0.000 1.290 124 G CA 0.289 44.814 45.100 -0.958 0.000 0.857 124 G HN -0.905 7.202 8.290 -0.265 0.024 0.520 125 L N -1.896 118.701 121.223 -1.043 0.000 2.333 125 L HA 0.503 4.830 4.340 -0.374 -0.211 0.263 125 L C -1.711 174.854 176.870 -0.509 0.000 1.014 125 L CA -0.778 53.716 54.840 -0.576 0.000 0.820 125 L CB 4.709 46.532 42.059 -0.394 0.000 1.352 125 L HN -0.134 7.053 8.230 -1.740 0.000 0.421 126 L N 0.401 121.350 121.223 -0.456 0.000 2.324 126 L HA 0.398 4.437 4.340 -0.501 0.000 0.274 126 L C -1.166 175.441 176.870 -0.437 0.000 1.012 126 L CA -1.353 53.122 54.840 -0.608 0.000 0.859 126 L CB 3.156 44.472 42.059 -1.239 0.000 1.224 126 L HN 0.283 8.201 8.230 -0.341 0.107 0.429 127 G N 3.621 112.277 108.800 -0.239 0.000 2.361 127 G HA2 0.105 4.051 3.960 -0.009 0.000 0.260 127 G HA3 0.105 4.234 3.960 -0.016 -0.179 0.260 127 G C -1.384 173.451 174.900 -0.109 0.000 1.261 127 G CA 0.190 45.239 45.100 -0.085 0.000 0.897 127 G HN 0.351 8.404 8.290 -0.208 0.112 0.499 128 L N 2.454 123.646 121.223 -0.052 0.000 3.267 128 L HA 0.325 4.630 4.340 -0.059 0.000 0.289 128 L C -1.135 175.866 176.870 0.219 0.000 1.260 128 L CA -1.429 53.376 54.840 -0.059 0.000 1.034 128 L CB 0.040 41.884 42.059 -0.358 0.000 1.413 128 L HN 0.388 8.541 8.230 0.034 0.097 0.594 129 A N -0.111 122.840 122.820 0.218 0.000 2.301 129 A HA 0.188 4.756 4.320 0.413 0.000 0.287 129 A C -1.214 176.357 177.584 -0.022 0.000 1.274 129 A CA -0.758 51.417 52.037 0.230 0.000 0.865 129 A CB 1.521 20.667 19.000 0.244 0.000 1.324 129 A HN -0.025 8.078 8.150 0.140 0.131 0.508 130 F N -2.923 117.016 119.950 -0.017 0.000 2.412 130 F HA -0.094 4.443 4.527 0.016 0.000 0.348 130 F C 1.278 177.053 175.800 -0.042 0.000 1.102 130 F CA 1.025 58.988 58.000 -0.062 0.000 1.196 130 F CB 0.810 39.697 39.000 -0.187 0.000 1.144 130 F HN -0.247 8.225 8.300 0.286 0.000 0.541 131 S N 2.296 118.077 115.700 0.135 0.000 2.428 131 S HA -0.332 4.166 4.470 0.047 0.000 0.240 131 S C 2.021 176.646 174.600 0.042 0.000 1.036 131 S CA 2.168 60.407 58.200 0.065 0.000 1.009 131 S CB -0.592 62.635 63.200 0.046 0.000 0.803 131 S HN 0.762 9.156 8.310 0.140 0.000 0.486 132 T N 0.652 115.231 114.554 0.041 0.000 2.977 132 T HA -0.152 4.198 4.350 0.001 0.000 0.271 132 T C 1.358 176.045 174.700 -0.021 0.000 1.105 132 T CA 0.683 62.783 62.100 -0.001 0.000 1.116 132 T CB 0.106 68.959 68.868 -0.025 0.000 0.878 132 T HN -0.015 nan 8.240 nan 0.000 0.509 133 L N 1.317 122.524 121.223 -0.026 0.000 2.628 133 L HA 0.206 4.513 4.340 -0.055 0.000 0.229 133 L C 0.183 177.058 176.870 0.010 0.000 1.137 133 L CA -0.431 54.383 54.840 -0.044 0.000 0.909 133 L CB -0.090 41.898 42.059 -0.120 0.000 1.137 133 L HN -0.331 nan 8.230 nan 0.000 0.470 134 N N 1.932 120.645 118.700 0.022 0.000 2.518 134 N HA -0.020 4.749 4.740 0.049 0.000 0.266 134 N C 0.415 175.954 175.510 0.047 0.000 1.196 134 N CA -0.029 53.043 53.050 0.036 0.000 0.947 134 N CB 1.341 39.841 38.487 0.023 0.000 1.098 134 N HN -0.397 nan 8.380 nan 0.000 0.450 135 T N 0.235 114.836 114.554 0.079 0.000 3.060 135 T HA 0.056 4.444 4.350 0.064 0.000 0.249 135 T C 0.532 175.309 174.700 0.129 0.000 1.079 135 T CA -0.365 61.795 62.100 0.101 0.000 1.013 135 T CB 0.430 69.382 68.868 0.141 0.000 0.975 135 T HN 0.079 8.876 8.240 0.091 -0.502 0.518 136 V N 4.832 124.821 119.914 0.125 0.000 2.788 136 V HA -0.139 4.291 4.120 0.229 -0.173 0.307 136 V C -0.116 176.027 176.094 0.082 0.000 1.069 136 V CA 1.109 63.491 62.300 0.138 0.000 1.173 136 V CB -0.625 31.253 31.823 0.091 0.000 0.925 136 V HN -0.522 7.977 8.190 0.083 -0.259 0.492 137 S N 4.907 120.653 115.700 0.076 0.000 2.568 137 S HA 0.500 5.027 4.470 0.031 -0.040 0.293 137 S C -1.547 173.070 174.600 0.028 0.000 1.089 137 S CA -3.059 55.164 58.200 0.038 0.000 0.945 137 S CB 1.812 65.026 63.200 0.023 0.000 1.077 137 S HN 1.052 9.308 8.310 0.104 0.116 0.485 138 P HA 0.306 4.732 4.420 0.010 0.000 0.240 138 P C -0.873 176.433 177.300 0.011 0.000 1.190 138 P CA 0.468 63.573 63.100 0.010 0.000 0.781 138 P CB 0.179 31.881 31.700 0.003 0.000 0.931 139 T N 0.828 115.390 114.554 0.013 0.000 2.779 139 T HA 0.252 4.606 4.350 0.008 0.000 0.280 139 T C -0.049 174.660 174.700 0.015 0.000 0.987 139 T CA -0.155 61.952 62.100 0.010 0.000 0.966 139 T CB 0.822 69.693 68.868 0.005 0.000 0.933 139 T HN -0.581 7.639 8.240 0.016 0.030 0.442 140 Q N 5.784 125.592 119.800 0.013 0.000 2.454 140 Q HA -0.143 4.212 4.340 0.024 0.000 0.247 140 Q C -0.653 175.351 176.000 0.007 0.000 1.028 140 Q CA 0.048 55.860 55.803 0.015 0.000 0.910 140 Q CB 0.805 29.550 28.738 0.012 0.000 1.276 140 Q HN 0.257 nan 8.270 nan 0.000 0.489 141 Q N 0.232 120.034 119.800 0.003 0.000 2.340 141 Q HA 0.226 4.560 4.340 -0.009 0.000 0.268 141 Q C -0.624 175.368 176.000 -0.013 0.000 1.031 141 Q CA -0.484 55.314 55.803 -0.008 0.000 0.804 141 Q CB 1.544 30.272 28.738 -0.016 0.000 1.286 141 Q HN 0.377 9.113 8.270 0.008 -0.461 0.448 142 K N 3.743 124.131 120.400 -0.020 0.000 2.469 142 K HA 0.098 4.411 4.320 -0.012 0.000 0.274 142 K C 1.131 177.715 176.600 -0.026 0.000 0.983 142 K CA -0.283 55.989 56.287 -0.025 0.000 0.974 142 K CB 0.561 33.033 32.500 -0.047 0.000 0.913 142 K HN 0.101 nan 8.250 nan 0.000 0.493 143 T N -0.786 113.762 114.554 -0.010 0.000 2.766 143 T HA 0.034 4.377 4.350 -0.010 0.000 0.295 143 T C 0.464 175.169 174.700 0.009 0.000 1.024 143 T CA -0.990 61.113 62.100 0.006 0.000 1.018 143 T CB 0.925 69.817 68.868 0.039 0.000 1.002 143 T HN -0.142 nan 8.240 nan 0.000 0.532 144 F N 1.988 121.860 119.950 -0.130 0.000 2.154 144 F HA -0.474 3.961 4.527 -0.153 0.000 0.301 144 F C 1.917 177.688 175.800 -0.048 0.000 1.087 144 F CA 1.734 59.642 58.000 -0.154 0.000 1.274 144 F CB 0.215 39.043 39.000 -0.286 0.000 1.009 144 F HN 0.780 9.128 8.300 0.080 0.000 0.485 145 F N 0.717 120.603 119.950 -0.107 0.000 2.234 145 F HA -0.195 4.251 4.527 -0.136 0.000 0.296 145 F C 0.615 176.372 175.800 -0.072 0.000 1.089 145 F CA 0.434 58.391 58.000 -0.071 0.000 1.343 145 F CB -0.433 38.591 39.000 0.039 0.000 1.040 145 F HN -0.459 nan 8.300 nan 0.000 0.498 146 D N 0.566 120.845 120.400 -0.202 0.000 2.218 146 D HA -0.147 4.230 4.640 -0.439 0.000 0.204 146 D C 0.894 177.040 176.300 -0.256 0.000 0.976 146 D CA 0.983 54.818 54.000 -0.276 0.000 0.853 146 D CB 0.369 41.099 40.800 -0.117 0.000 0.939 146 D HN 0.418 nan 8.370 nan 0.000 0.481 147 N N -1.764 116.787 118.700 -0.249 0.000 2.333 147 N HA -0.071 4.561 4.740 -0.181 0.000 0.178 147 N C -0.051 175.283 175.510 -0.293 0.000 1.018 147 N CA 1.159 54.063 53.050 -0.243 0.000 0.882 147 N CB 0.604 38.952 38.487 -0.231 0.000 0.984 147 N HN -0.198 7.937 8.380 -0.233 0.105 0.434 148 A N -0.403 122.181 122.820 -0.393 0.000 2.123 148 A HA 0.064 4.203 4.320 -0.303 0.000 0.214 148 A C 1.634 179.115 177.584 -0.171 0.000 1.152 148 A CA 0.931 52.770 52.037 -0.330 0.000 0.728 148 A CB -0.401 18.317 19.000 -0.470 0.000 0.814 148 A HN -0.288 7.488 8.150 -0.464 0.096 0.464 149 K N 0.409 120.677 120.400 -0.220 0.000 2.089 149 K HA -0.354 3.910 4.320 -0.094 0.000 0.210 149 K C 2.014 178.570 176.600 -0.072 0.000 1.048 149 K CA 1.136 57.322 56.287 -0.168 0.000 0.926 149 K CB -0.297 32.035 32.500 -0.280 0.000 0.714 149 K HN 0.089 nan 8.250 nan 0.000 0.448 150 A N 0.278 123.047 122.820 -0.084 0.000 2.209 150 A HA 0.009 4.309 4.320 -0.034 0.000 0.212 150 A C 0.684 178.253 177.584 -0.025 0.000 1.158 150 A CA 0.888 52.896 52.037 -0.048 0.000 0.742 150 A CB -0.162 18.805 19.000 -0.054 0.000 0.790 150 A HN 0.353 nan 8.150 nan 0.000 0.472 151 S N -2.139 113.547 115.700 -0.023 0.000 2.733 151 S HA 0.098 4.571 4.470 0.004 0.000 0.247 151 S C -0.001 174.621 174.600 0.036 0.000 1.043 151 S CA -0.301 57.898 58.200 -0.002 0.000 1.066 151 S CB 0.342 63.529 63.200 -0.022 0.000 1.045 151 S HN -0.103 nan 8.310 nan 0.000 0.586 152 L N 2.586 123.845 121.223 0.060 0.000 2.399 152 L HA 0.273 4.700 4.340 0.144 0.000 0.266 152 L C 0.938 177.884 176.870 0.125 0.000 1.114 152 L CA -1.050 53.867 54.840 0.129 0.000 0.804 152 L CB 0.801 42.978 42.059 0.197 0.000 1.146 152 L HN -0.498 nan 8.230 nan 0.000 0.451 153 D N 0.801 121.294 120.400 0.154 0.000 2.178 153 D HA 0.013 4.712 4.640 0.098 0.000 0.202 153 D C -0.521 175.863 176.300 0.141 0.000 0.974 153 D CA 0.940 55.020 54.000 0.133 0.000 0.841 153 D CB 0.464 41.349 40.800 0.141 0.000 0.953 153 D HN 0.138 nan 8.370 nan 0.000 0.478 154 S N -2.406 113.403 115.700 0.183 0.000 2.603 154 S HA 0.413 4.965 4.470 0.137 0.000 0.274 154 S C -2.268 172.468 174.600 0.227 0.000 1.168 154 S CA -1.211 57.094 58.200 0.175 0.000 0.963 154 S CB 1.827 65.131 63.200 0.173 0.000 1.078 154 S HN -0.172 8.265 8.310 0.230 0.010 0.477 155 P HA 0.070 4.690 4.420 0.333 0.000 0.232 155 P C -2.224 175.355 177.300 0.466 0.000 1.738 155 P CA -0.068 63.216 63.100 0.307 0.000 0.948 155 P CB -1.980 29.831 31.700 0.185 0.000 1.943 156 V N -4.298 115.855 119.914 0.400 0.000 2.841 156 V HA 0.757 5.164 4.120 0.185 -0.177 0.310 156 V C -2.746 173.393 176.094 0.074 0.000 1.090 156 V CA -3.301 59.112 62.300 0.188 0.000 0.930 156 V CB 3.191 35.037 31.823 0.039 0.000 1.014 156 V HN 0.220 8.560 8.190 0.364 0.068 0.425 157 F N 1.603 121.325 119.950 -0.380 0.000 2.563 157 F HA 1.119 5.484 4.527 -0.512 -0.145 0.316 157 F C -1.949 173.556 175.800 -0.491 0.000 1.076 157 F CA -2.973 54.655 58.000 -0.620 0.000 0.921 157 F CB 3.933 42.237 39.000 -1.160 0.000 1.209 157 F HN 0.758 8.679 8.300 -0.632 0.000 0.462 158 T N -0.449 113.839 114.554 -0.443 0.000 2.861 158 T HA 0.593 4.687 4.350 -0.680 -0.152 0.287 158 T C -1.313 173.109 174.700 -0.463 0.000 1.003 158 T CA -2.689 59.070 62.100 -0.568 0.000 0.977 158 T CB 2.494 70.953 68.868 -0.682 0.000 0.996 158 T HN 1.023 8.903 8.240 -0.379 0.132 0.448 159 A N 4.269 126.784 122.820 -0.509 0.000 2.273 159 A HA 0.299 4.125 4.320 -1.036 -0.127 0.320 159 A C -2.218 175.051 177.584 -0.524 0.000 1.358 159 A CA -1.599 50.044 52.037 -0.656 0.000 0.910 159 A CB 1.932 20.671 19.000 -0.435 0.000 1.159 159 A HN 0.302 8.138 8.150 -0.523 0.000 0.526 160 D N 5.410 125.547 120.400 -0.438 0.000 2.590 160 D HA 0.370 4.943 4.640 -0.111 0.000 0.280 160 D C 1.143 177.307 176.300 -0.227 0.000 1.197 160 D CA -1.351 52.547 54.000 -0.171 0.000 0.967 160 D CB -0.145 40.697 40.800 0.070 0.000 0.987 160 D HN 0.807 8.733 8.370 -0.528 0.127 0.508 161 L N 2.434 123.471 121.223 -0.310 0.000 2.467 161 L HA 0.101 4.134 4.340 -0.512 0.000 0.270 161 L C 1.620 178.397 176.870 -0.154 0.000 1.205 161 L CA -0.294 54.303 54.840 -0.405 0.000 0.828 161 L CB 0.191 41.902 42.059 -0.580 0.000 1.101 161 L HN -0.204 nan 8.230 nan 0.000 0.479 162 G N 2.191 110.932 108.800 -0.097 0.000 2.432 162 G HA2 0.344 4.350 3.960 0.077 0.000 0.331 162 G HA3 0.344 4.360 3.960 0.093 0.000 0.331 162 G C -2.633 172.352 174.900 0.143 0.000 1.170 162 G CA -0.521 44.621 45.100 0.070 0.000 0.943 162 G HN 0.042 nan 8.290 nan 0.000 0.483 163 Y N 1.386 121.639 120.300 -0.078 0.000 2.556 163 Y HA -0.024 4.461 4.550 -0.395 -0.171 0.352 163 Y C 0.789 176.597 175.900 -0.154 0.000 1.006 163 Y CA -1.290 56.603 58.100 -0.345 0.000 1.277 163 Y CB -0.669 37.329 38.460 -0.769 0.000 1.136 163 Y HN 0.267 8.666 8.280 0.197 0.000 0.523 164 H N 4.238 123.040 119.070 -0.447 0.000 2.756 164 H HA -0.304 4.064 4.556 -0.312 0.000 0.315 164 H C -0.567 174.635 175.328 -0.209 0.000 1.210 164 H CA -0.584 55.203 56.048 -0.434 0.000 1.150 164 H CB -1.034 28.280 29.762 -0.747 0.000 1.463 164 H HN 0.369 nan 8.280 nan 0.000 0.427 165 A N -1.383 121.464 122.820 0.046 0.000 2.569 165 A HA 0.160 4.501 4.320 0.035 0.000 0.292 165 A C -2.999 174.646 177.584 0.102 0.000 1.032 165 A CA -0.934 51.137 52.037 0.056 0.000 0.669 165 A CB 1.091 20.116 19.000 0.042 0.000 1.290 165 A HN -0.108 nan 8.150 nan 0.000 0.422 166 P HA 0.153 4.799 4.420 0.112 -0.159 0.269 166 P C 1.160 178.486 177.300 0.043 0.000 1.217 166 P CA -0.782 62.363 63.100 0.075 0.000 0.783 166 P CB 0.641 32.370 31.700 0.048 0.000 0.898 167 G N 1.208 110.009 108.800 0.002 0.000 3.183 167 G HA2 0.525 4.393 3.960 -0.154 0.000 0.247 167 G HA3 0.525 4.466 3.960 -0.033 0.000 0.247 167 G C -1.994 172.863 174.900 -0.071 0.000 1.211 167 G CA 0.076 45.135 45.100 -0.068 0.000 0.835 167 G HN 0.118 nan 8.290 nan 0.000 0.604 168 T N -0.624 113.840 114.554 -0.150 0.000 2.942 168 T HA 0.315 4.806 4.350 -0.023 -0.155 0.327 168 T C -0.846 173.705 174.700 -0.248 0.000 1.360 168 T CA -0.206 61.835 62.100 -0.098 0.000 1.055 168 T CB 2.245 71.109 68.868 -0.007 0.000 1.261 168 T HN -0.032 7.918 8.240 -0.249 0.141 0.485 169 Y N 6.022 126.270 120.300 -0.088 0.000 2.402 169 Y HA 0.718 5.170 4.550 -0.163 0.000 0.332 169 Y C -0.484 175.392 175.900 -0.040 0.000 0.960 169 Y CA -1.003 57.033 58.100 -0.107 0.000 1.228 169 Y CB 1.262 39.666 38.460 -0.093 0.000 1.120 169 Y HN 0.468 nan 8.280 nan 0.000 0.491 170 N N 3.170 121.821 118.700 -0.081 0.000 2.443 170 N HA 0.397 5.337 4.740 0.130 -0.121 0.295 170 N C -1.595 173.809 175.510 -0.177 0.000 1.076 170 N CA -0.450 52.528 53.050 -0.121 0.000 0.919 170 N CB 2.790 40.963 38.487 -0.522 0.000 1.176 170 N HN 0.657 8.792 8.380 -0.222 0.111 0.487 171 F N 1.790 121.822 119.950 0.138 0.000 2.500 171 F HA 0.128 4.802 4.527 0.245 0.000 0.349 171 F C -0.639 175.339 175.800 0.297 0.000 1.127 171 F CA -0.814 57.333 58.000 0.244 0.000 0.998 171 F CB 1.461 40.645 39.000 0.307 0.000 1.237 171 F HN 0.960 9.562 8.300 0.504 0.000 0.439 172 G N 3.002 112.030 108.800 0.380 0.000 2.231 172 G HA2 -0.379 3.834 3.960 0.421 0.000 0.206 172 G HA3 -0.379 4.109 3.960 0.356 -0.314 0.206 172 G C -2.063 173.079 174.900 0.404 0.000 0.996 172 G CA 0.399 45.735 45.100 0.393 0.000 0.645 172 G HN 0.954 9.266 8.290 0.243 0.124 0.498 173 F N -3.486 116.568 119.950 0.173 0.000 2.686 173 F HA 0.411 5.019 4.527 0.135 0.000 0.311 173 F C -2.097 173.797 175.800 0.156 0.000 1.128 173 F CA -2.258 55.830 58.000 0.147 0.000 0.946 173 F CB 1.259 40.340 39.000 0.135 0.000 1.336 173 F HN -0.777 7.474 8.300 -0.015 0.039 0.457 174 I N 2.107 122.800 120.570 0.205 0.000 2.405 174 I HA 0.191 4.417 4.170 0.093 0.000 0.280 174 I C -0.621 175.678 176.117 0.304 0.000 1.027 174 I CA -0.785 60.630 61.300 0.191 0.000 1.161 174 I CB 0.828 38.971 38.000 0.239 0.000 1.300 174 I HN -0.175 nan 8.210 nan 0.000 0.463 175 D N 9.002 129.535 120.400 0.222 0.000 2.346 175 D HA -0.006 4.826 4.640 0.321 0.000 0.267 175 D C -0.059 176.242 176.300 0.002 0.000 1.320 175 D CA -0.134 53.985 54.000 0.199 0.000 0.951 175 D CB 0.667 41.564 40.800 0.161 0.000 1.079 175 D HN 0.080 nan 8.370 nan 0.000 0.509 176 T N 4.626 119.170 114.554 -0.017 0.000 3.155 176 T HA -0.193 3.843 4.350 -0.524 0.000 0.264 176 T C 0.798 175.179 174.700 -0.532 0.000 1.160 176 T CA 0.362 62.268 62.100 -0.324 0.000 1.075 176 T CB 0.113 68.888 68.868 -0.155 0.000 0.921 176 T HN 0.328 8.617 8.240 0.082 0.000 0.533 177 T N -1.371 112.983 114.554 -0.334 0.000 3.014 177 T HA 0.220 4.380 4.350 -0.317 0.000 0.250 177 T C 1.830 176.347 174.700 -0.305 0.000 1.060 177 T CA 0.056 61.986 62.100 -0.283 0.000 1.040 177 T CB -0.357 68.429 68.868 -0.137 0.000 0.971 177 T HN -0.287 nan 8.240 nan 0.000 0.497 178 A N 1.152 123.750 122.820 -0.371 0.000 2.119 178 A HA 0.014 4.217 4.320 -0.195 0.000 0.216 178 A C 0.172 177.522 177.584 -0.391 0.000 1.152 178 A CA 0.135 51.962 52.037 -0.351 0.000 0.708 178 A CB -0.065 18.695 19.000 -0.400 0.000 0.805 178 A HN 0.129 nan 8.150 nan 0.000 0.460 179 Y N -3.406 116.559 120.300 -0.559 0.000 2.665 179 Y HA 0.225 4.605 4.550 -0.282 0.000 0.336 179 Y C -1.971 173.791 175.900 -0.230 0.000 1.085 179 Y CA -2.444 55.412 58.100 -0.407 0.000 1.096 179 Y CB 1.542 39.680 38.460 -0.537 0.000 1.301 179 Y HN -0.814 nan 8.280 nan 0.000 0.493 180 T N -0.465 114.108 114.554 0.033 0.000 2.932 180 T HA 0.188 4.443 4.350 -0.158 0.000 0.289 180 T C 1.404 176.161 174.700 0.095 0.000 1.039 180 T CA -0.577 61.506 62.100 -0.029 0.000 1.024 180 T CB 1.633 70.480 68.868 -0.036 0.000 1.090 180 T HN 0.415 8.641 8.240 0.158 0.109 0.496 181 G N 2.627 111.440 108.800 0.022 0.000 2.564 181 G HA2 -0.156 3.816 3.960 0.020 0.000 0.273 181 G HA3 -0.156 3.807 3.960 0.004 0.000 0.273 181 G C -0.717 174.264 174.900 0.136 0.000 1.242 181 G CA -0.614 44.510 45.100 0.040 0.000 0.951 181 G HN 0.086 nan 8.290 nan 0.000 0.564 182 S N -0.380 115.368 115.700 0.080 0.000 2.726 182 S HA 0.321 4.941 4.470 0.249 0.000 0.308 182 S C -0.169 174.385 174.600 -0.077 0.000 1.115 182 S CA -0.717 57.532 58.200 0.081 0.000 0.965 182 S CB 1.398 64.618 63.200 0.033 0.000 1.145 182 S HN -0.185 nan 8.310 nan 0.000 0.532 183 I N 2.091 122.534 120.570 -0.212 0.000 2.315 183 I HA 0.338 4.248 4.170 -0.432 0.000 0.291 183 I C 0.286 176.118 176.117 -0.475 0.000 1.006 183 I CA -0.461 60.561 61.300 -0.464 0.000 1.265 183 I CB 0.696 38.270 38.000 -0.710 0.000 1.387 183 I HN 0.203 nan 8.210 nan 0.000 0.475 184 T N 8.288 122.601 114.554 -0.401 0.000 2.749 184 T HA 0.246 4.477 4.350 -0.198 0.000 0.287 184 T C 0.129 174.634 174.700 -0.324 0.000 0.970 184 T CA -0.066 61.872 62.100 -0.270 0.000 0.980 184 T CB 0.464 69.250 68.868 -0.136 0.000 0.924 184 T HN -0.127 nan 8.240 nan 0.000 0.456 185 Y N 5.866 126.132 120.300 -0.058 0.000 2.320 185 Y HA 0.221 4.703 4.550 -0.115 0.000 0.324 185 Y C 0.469 176.363 175.900 -0.011 0.000 1.190 185 Y CA -0.929 57.133 58.100 -0.064 0.000 1.215 185 Y CB 1.834 40.258 38.460 -0.059 0.000 1.221 185 Y HN 0.166 nan 8.280 nan 0.000 0.486 186 T N 1.939 116.594 114.554 0.168 0.000 2.956 186 T HA 0.209 4.657 4.350 0.163 0.000 0.312 186 T C -1.602 173.216 174.700 0.196 0.000 1.151 186 T CA -1.339 60.862 62.100 0.168 0.000 1.024 186 T CB 2.700 71.678 68.868 0.185 0.000 1.140 186 T HN 0.328 8.554 8.240 0.146 0.102 0.473 187 A N 6.427 129.365 122.820 0.197 0.000 2.615 187 A HA -0.190 4.224 4.320 0.157 0.000 0.230 187 A C -0.135 177.606 177.584 0.262 0.000 1.062 187 A CA 1.038 53.190 52.037 0.191 0.000 0.758 187 A CB 0.151 19.247 19.000 0.159 0.000 0.995 187 A HN 0.276 8.531 8.150 0.175 0.000 0.511 188 V N 3.824 123.874 119.914 0.226 0.000 2.482 188 V HA 0.358 4.692 4.120 0.357 0.000 0.295 188 V C -0.898 175.262 176.094 0.110 0.000 1.026 188 V CA -0.899 61.555 62.300 0.257 0.000 0.856 188 V CB 1.875 33.895 31.823 0.329 0.000 1.001 188 V HN 0.053 nan 8.190 nan 0.000 0.424 189 S N 5.023 120.789 115.700 0.111 0.000 2.475 189 S HA 0.260 4.711 4.470 -0.031 0.000 0.281 189 S C 1.280 175.831 174.600 -0.083 0.000 1.198 189 S CA -0.293 57.914 58.200 0.012 0.000 1.063 189 S CB 1.898 65.128 63.200 0.051 0.000 0.972 189 S HN 0.823 9.137 8.310 0.200 0.116 0.486 190 T N 7.550 121.957 114.554 -0.245 0.000 3.122 190 T HA 0.474 4.516 4.350 -0.513 0.000 0.250 190 T C 2.477 177.039 174.700 -0.229 0.000 1.067 190 T CA 0.055 61.889 62.100 -0.443 0.000 0.966 190 T CB 0.081 68.486 68.868 -0.772 0.000 1.002 190 T HN 0.310 nan 8.240 nan 0.000 0.542 191 K N 1.707 122.044 120.400 -0.105 0.000 2.160 191 K HA -0.078 4.199 4.320 -0.071 0.000 0.206 191 K C 1.773 178.359 176.600 -0.023 0.000 1.047 191 K CA 1.359 57.615 56.287 -0.051 0.000 0.930 191 K CB 0.195 32.690 32.500 -0.009 0.000 0.720 191 K HN 0.519 nan 8.250 nan 0.000 0.450 192 Q N -2.369 117.446 119.800 0.025 0.000 2.356 192 Q HA 0.024 4.391 4.340 0.046 0.000 0.205 192 Q C -0.626 175.290 176.000 -0.139 0.000 0.901 192 Q CA -0.364 55.483 55.803 0.074 0.000 0.938 192 Q CB 1.299 30.259 28.738 0.370 0.000 1.081 192 Q HN 0.162 nan 8.270 nan 0.000 0.517 193 G N -0.851 107.856 108.800 -0.155 0.000 2.159 193 G HA2 -0.415 3.409 3.960 -0.227 0.000 0.256 193 G HA3 -0.415 3.469 3.960 -0.170 -0.026 0.256 193 G C -1.437 173.407 174.900 -0.095 0.000 0.977 193 G CA 0.348 45.335 45.100 -0.189 0.000 0.652 193 G HN 0.099 8.074 8.290 -0.143 0.229 0.531 194 F N -2.359 117.698 119.950 0.179 0.000 2.450 194 F HA 0.202 4.949 4.527 0.367 0.000 0.328 194 F C 0.416 176.428 175.800 0.353 0.000 1.068 194 F CA -2.143 56.040 58.000 0.304 0.000 1.007 194 F CB 2.968 42.133 39.000 0.276 0.000 1.251 194 F HN -0.787 7.580 8.300 0.187 0.045 0.492 195 W N 1.271 123.018 121.300 0.744 0.000 1.606 195 W HA -0.028 5.088 4.660 0.759 0.000 0.455 195 W C -1.252 175.613 176.519 0.577 0.000 0.711 195 W CA -0.772 56.974 57.345 0.669 0.000 1.876 195 W CB -1.031 28.794 29.460 0.608 0.000 1.776 195 W HN 0.750 9.556 8.180 1.043 0.000 0.229 196 E N 3.880 124.441 120.200 0.602 0.000 2.115 196 E HA 0.666 5.479 4.350 0.450 -0.193 0.282 196 E C -0.924 175.948 176.600 0.454 0.000 0.987 196 E CA -1.498 55.174 56.400 0.452 0.000 0.797 196 E CB 2.302 32.181 29.700 0.299 0.000 1.086 196 E HN -0.052 8.538 8.360 0.433 0.031 0.397 197 W N 3.566 124.983 121.300 0.195 0.000 3.207 197 W HA 0.594 5.410 4.660 0.141 -0.071 0.326 197 W C -1.978 174.605 176.519 0.107 0.000 1.190 197 W CA -2.724 54.706 57.345 0.143 0.000 1.011 197 W CB 2.450 31.995 29.460 0.142 0.000 1.511 197 W HN 0.583 8.839 8.180 0.127 0.000 0.606 198 T N 0.517 115.159 114.554 0.147 0.000 2.881 198 T HA 0.219 4.532 4.350 -0.335 -0.164 0.291 198 T C 0.731 175.425 174.700 -0.010 0.000 0.990 198 T CA -0.400 61.642 62.100 -0.096 0.000 0.976 198 T CB 0.831 69.719 68.868 0.033 0.000 0.970 198 T HN 0.156 8.682 8.240 0.477 0.000 0.438 199 S N 6.107 121.622 115.700 -0.309 0.000 2.565 199 S HA 0.276 4.984 4.470 0.396 0.000 0.276 199 S C 1.978 176.681 174.600 0.172 0.000 1.326 199 S CA -0.784 57.444 58.200 0.046 0.000 1.045 199 S CB 0.786 63.999 63.200 0.021 0.000 0.918 199 S HN -0.080 nan 8.310 nan 0.000 0.505 200 T N 2.842 117.566 114.554 0.284 0.000 3.085 200 T HA 0.053 4.527 4.350 0.206 0.000 0.263 200 T C 1.336 176.243 174.700 0.346 0.000 1.127 200 T CA -0.067 62.207 62.100 0.289 0.000 1.103 200 T CB 0.052 69.092 68.868 0.286 0.000 0.921 200 T HN 0.254 nan 8.240 nan 0.000 0.510 201 G N 0.971 109.961 108.800 0.316 0.000 2.352 201 G HA2 -0.002 3.604 3.960 -0.590 0.000 0.283 201 G HA3 -0.002 3.956 3.960 -0.003 0.000 0.283 201 G C -3.450 171.381 174.900 -0.116 0.000 1.308 201 G CA 0.027 45.068 45.100 -0.098 0.000 0.892 201 G HN -0.588 nan 8.290 nan 0.000 0.504 202 Y N -2.266 117.546 120.300 -0.813 0.000 2.625 202 Y HA 1.128 5.775 4.550 -0.325 -0.292 0.338 202 Y C -2.906 172.599 175.900 -0.657 0.000 1.123 202 Y CA -2.746 55.014 58.100 -0.566 0.000 1.046 202 Y CB 2.994 41.246 38.460 -0.348 0.000 1.299 202 Y HN -0.131 7.659 8.280 -0.816 0.000 0.464 203 A N -1.311 121.052 122.820 -0.762 0.000 2.572 203 A HA 0.348 4.168 4.320 -0.833 0.000 0.295 203 A C -1.462 175.847 177.584 -0.458 0.000 1.072 203 A CA -0.219 51.448 52.037 -0.616 0.000 0.691 203 A CB 2.730 21.582 19.000 -0.247 0.000 1.291 203 A HN 0.625 8.258 8.150 -0.707 0.092 0.404 204 V N 4.974 124.746 119.914 -0.236 0.000 2.357 204 V HA 0.641 4.799 4.120 0.064 0.000 0.284 204 V C 0.778 176.831 176.094 -0.067 0.000 1.018 204 V CA -1.267 61.013 62.300 -0.034 0.000 0.841 204 V CB 0.015 31.873 31.823 0.059 0.000 0.991 204 V HN 0.316 nan 8.190 nan 0.000 0.437 205 G N 8.430 117.209 108.800 -0.035 0.000 2.614 205 G HA2 -0.293 3.629 3.960 -0.062 0.000 0.303 205 G HA3 -0.293 3.644 3.960 -0.038 0.000 0.303 205 G C 0.496 175.353 174.900 -0.072 0.000 1.270 205 G CA 0.558 45.626 45.100 -0.053 0.000 0.988 205 G HN 0.289 8.484 8.290 0.035 0.116 0.551 206 S N 1.362 117.021 115.700 -0.067 0.000 2.763 206 S HA -0.037 4.392 4.470 -0.068 0.000 0.237 206 S C 1.464 176.023 174.600 -0.069 0.000 0.966 206 S CA -0.665 57.496 58.200 -0.065 0.000 1.017 206 S CB -0.021 63.147 63.200 -0.054 0.000 0.780 206 S HN -0.006 nan 8.310 nan 0.000 0.476 207 G N 2.516 111.265 108.800 -0.085 0.000 2.531 207 G HA2 0.332 4.231 3.960 -0.103 0.000 0.281 207 G HA3 0.332 4.248 3.960 -0.074 0.000 0.281 207 G C -1.523 173.316 174.900 -0.102 0.000 1.382 207 G CA -0.711 44.334 45.100 -0.092 0.000 1.045 207 G HN 0.049 nan 8.290 nan 0.000 0.533 208 T N -1.032 113.452 114.554 -0.116 0.000 2.845 208 T HA 0.014 4.329 4.350 -0.058 0.000 0.288 208 T C 0.140 174.743 174.700 -0.162 0.000 0.980 208 T CA -0.255 61.786 62.100 -0.099 0.000 1.071 208 T CB 0.752 69.572 68.868 -0.080 0.000 0.941 208 T HN -0.310 7.859 8.240 -0.118 0.000 0.487 209 F N 8.267 128.075 119.950 -0.237 0.000 2.571 209 F HA -0.114 4.172 4.527 -0.401 0.000 0.384 209 F C -0.690 174.961 175.800 -0.249 0.000 1.058 209 F CA -0.035 57.797 58.000 -0.280 0.000 1.200 209 F CB 1.148 40.030 39.000 -0.196 0.000 1.077 209 F HN 0.159 nan 8.300 nan 0.000 0.558 210 K N 8.250 128.140 120.400 -0.850 0.000 2.281 210 K HA 0.154 4.322 4.320 -0.254 0.000 0.272 210 K C -1.084 175.222 176.600 -0.490 0.000 1.048 210 K CA -1.221 54.757 56.287 -0.515 0.000 0.898 210 K CB 0.426 32.669 32.500 -0.429 0.000 1.128 210 K HN 0.830 8.167 8.250 -1.340 0.109 0.460 211 S N 6.325 121.940 115.700 -0.140 0.000 2.457 211 S HA 0.134 4.784 4.470 0.005 -0.177 0.294 211 S C -0.052 174.545 174.600 -0.005 0.000 1.201 211 S CA 0.536 58.738 58.200 0.004 0.000 1.112 211 S CB -0.075 63.202 63.200 0.129 0.000 1.018 211 S HN 0.406 8.709 8.310 -0.012 0.000 0.511 212 T N 6.140 120.694 114.554 -0.001 0.000 3.237 212 T HA 0.081 4.448 4.350 0.029 0.000 0.319 212 T C 0.063 174.786 174.700 0.038 0.000 1.037 212 T CA -0.677 61.440 62.100 0.027 0.000 1.048 212 T CB 0.790 69.684 68.868 0.043 0.000 1.081 212 T HN 0.053 8.277 8.240 -0.026 0.000 0.455 213 S N 8.103 123.823 115.700 0.034 0.000 2.537 213 S HA 0.259 4.758 4.470 0.047 0.000 0.286 213 S C 0.836 175.436 174.600 -0.001 0.000 1.299 213 S CA 0.687 58.904 58.200 0.028 0.000 1.067 213 S CB 0.249 63.464 63.200 0.025 0.000 0.864 213 S HN 0.219 nan 8.310 nan 0.000 0.494 214 I N 4.573 125.133 120.570 -0.017 0.000 2.542 214 I HA 0.153 4.288 4.170 -0.058 0.000 0.278 214 I C -1.002 175.045 176.117 -0.117 0.000 1.069 214 I CA -0.448 60.820 61.300 -0.054 0.000 1.100 214 I CB 0.886 38.867 38.000 -0.032 0.000 1.204 214 I HN -0.041 nan 8.210 nan 0.000 0.470 215 D N 5.987 126.329 120.400 -0.096 0.000 2.339 215 D HA 0.312 4.852 4.640 -0.166 0.000 0.256 215 D C 1.130 177.374 176.300 -0.093 0.000 1.214 215 D CA -0.366 53.570 54.000 -0.106 0.000 0.877 215 D CB 0.560 41.336 40.800 -0.040 0.000 1.111 215 D HN 0.116 nan 8.370 nan 0.000 0.478 216 G N 2.687 111.409 108.800 -0.129 0.000 2.682 216 G HA2 0.320 4.361 3.960 0.136 0.000 0.303 216 G HA3 0.320 4.278 3.960 -0.003 0.000 0.303 216 G C -1.565 173.369 174.900 0.057 0.000 1.341 216 G CA -0.607 44.500 45.100 0.012 0.000 0.784 216 G HN -0.162 nan 8.290 nan 0.000 0.497 217 I N -2.670 118.053 120.570 0.256 0.000 2.730 217 I HA 0.813 5.297 4.170 0.524 0.000 0.298 217 I C -2.131 174.331 176.117 0.575 0.000 1.089 217 I CA -1.319 60.228 61.300 0.412 0.000 1.041 217 I CB 3.727 41.870 38.000 0.238 0.000 1.235 217 I HN 0.091 nan 8.210 nan 0.000 0.423 218 A N 3.259 126.485 122.820 0.676 0.000 2.350 218 A HA 0.170 4.991 4.320 0.591 -0.146 0.293 218 A C -1.898 175.980 177.584 0.491 0.000 1.231 218 A CA -0.766 51.620 52.037 0.581 0.000 0.883 218 A CB 0.822 20.108 19.000 0.477 0.000 1.133 218 A HN 0.471 9.085 8.150 0.774 0.000 0.533 219 D N 6.918 127.559 120.400 0.403 0.000 2.408 219 D HA 0.675 5.528 4.640 0.356 0.000 0.261 219 D C 1.449 177.929 176.300 0.299 0.000 1.190 219 D CA -2.148 52.055 54.000 0.338 0.000 0.910 219 D CB 2.192 43.164 40.800 0.287 0.000 1.097 219 D HN -0.309 8.301 8.370 0.400 0.000 0.522 220 T N 1.850 116.574 114.554 0.284 0.000 2.897 220 T HA -0.078 4.614 4.350 0.275 -0.177 0.271 220 T C 1.530 176.400 174.700 0.283 0.000 1.084 220 T CA 2.501 64.767 62.100 0.276 0.000 1.123 220 T CB -0.118 68.915 68.868 0.274 0.000 0.865 220 T HN -0.034 8.364 8.240 0.264 0.000 0.496 221 G N 1.021 109.974 108.800 0.255 0.000 3.327 221 G HA2 0.053 4.407 3.960 0.200 0.000 0.240 221 G HA3 0.053 4.148 3.960 0.225 0.000 0.240 221 G C -1.133 173.900 174.900 0.221 0.000 1.222 221 G CA -0.234 45.001 45.100 0.226 0.000 0.871 221 G HN -0.266 8.404 8.290 0.256 -0.226 0.525 222 T N 2.454 117.154 114.554 0.243 0.000 2.879 222 T HA 0.272 4.756 4.350 0.224 0.000 0.290 222 T C -0.295 174.547 174.700 0.237 0.000 0.993 222 T CA -0.498 61.746 62.100 0.241 0.000 0.975 222 T CB 2.449 71.471 68.868 0.256 0.000 0.981 222 T HN -0.397 7.827 8.240 0.263 0.174 0.439 223 T N 6.625 121.306 114.554 0.211 0.000 2.812 223 T HA -0.181 4.315 4.350 0.242 0.000 0.264 223 T C -0.173 174.570 174.700 0.072 0.000 1.042 223 T CA 2.668 64.874 62.100 0.177 0.000 1.140 223 T CB 0.197 69.150 68.868 0.142 0.000 0.870 223 T HN 0.280 8.647 8.240 0.212 0.000 0.445 224 L N -3.149 118.040 121.223 -0.056 0.000 2.347 224 L HA 0.082 4.281 4.340 -0.235 0.000 0.268 224 L C -1.503 175.143 176.870 -0.374 0.000 1.019 224 L CA -1.584 53.057 54.840 -0.333 0.000 0.806 224 L CB 1.943 43.588 42.059 -0.689 0.000 1.339 224 L HN -0.849 7.430 8.230 0.080 0.000 0.463 225 L N -0.539 120.378 121.223 -0.510 0.000 2.272 225 L HA 0.411 4.700 4.340 -0.332 -0.148 0.284 225 L C -1.859 174.641 176.870 -0.618 0.000 1.045 225 L CA -1.603 52.952 54.840 -0.476 0.000 0.842 225 L CB 0.847 42.644 42.059 -0.436 0.000 1.224 225 L HN 0.760 8.561 8.230 -0.525 0.113 0.430 226 Y N 6.800 126.938 120.300 -0.271 0.000 2.434 226 Y HA 0.836 5.597 4.550 -0.204 -0.334 0.341 226 Y C -0.515 175.187 175.900 -0.330 0.000 0.965 226 Y CA -1.533 56.423 58.100 -0.239 0.000 1.205 226 Y CB 0.262 38.633 38.460 -0.147 0.000 1.121 226 Y HN 0.778 8.982 8.280 -0.126 0.000 0.507 227 L N 2.586 123.684 121.223 -0.209 0.000 2.286 227 L HA 0.533 4.684 4.340 -0.316 0.000 0.265 227 L C -2.182 174.593 176.870 -0.160 0.000 1.012 227 L CA -3.505 51.169 54.840 -0.276 0.000 0.818 227 L CB 2.427 44.246 42.059 -0.399 0.000 1.337 227 L HN 0.461 8.578 8.230 -0.189 0.000 0.438 228 P HA -0.017 4.359 4.420 -0.072 0.000 0.269 228 P C 1.297 178.550 177.300 -0.078 0.000 1.211 228 P CA 0.132 63.171 63.100 -0.103 0.000 0.781 228 P CB 0.308 31.940 31.700 -0.113 0.000 0.877 229 A N 3.879 126.684 122.820 -0.026 0.000 1.865 229 A HA -0.247 4.110 4.320 0.062 0.000 0.217 229 A C 1.154 178.744 177.584 0.011 0.000 1.191 229 A CA 1.520 53.571 52.037 0.024 0.000 0.623 229 A CB -1.451 17.573 19.000 0.041 0.000 0.826 229 A HN 0.313 nan 8.150 nan 0.000 0.444 230 T N -0.472 114.072 114.554 -0.017 0.000 2.720 230 T HA -0.252 4.113 4.350 0.025 0.000 0.268 230 T C 1.624 176.292 174.700 -0.053 0.000 1.037 230 T CA 0.934 63.027 62.100 -0.012 0.000 1.144 230 T CB -0.407 68.453 68.868 -0.014 0.000 0.864 230 T HN 0.117 nan 8.240 nan 0.000 0.444 231 V N 1.964 121.776 119.914 -0.170 0.000 2.255 231 V HA -0.271 3.554 4.120 -0.492 0.000 0.247 231 V C 2.302 178.287 176.094 -0.182 0.000 1.051 231 V CA 1.278 63.362 62.300 -0.359 0.000 1.018 231 V CB -0.634 30.869 31.823 -0.534 0.000 0.641 231 V HN 0.018 nan 8.190 nan 0.000 0.445 232 V N 1.451 121.274 119.914 -0.151 0.000 2.252 232 V HA -0.300 3.661 4.120 -0.265 0.000 0.249 232 V C 2.591 178.671 176.094 -0.022 0.000 1.056 232 V CA 2.446 64.676 62.300 -0.118 0.000 1.022 232 V CB -0.927 30.892 31.823 -0.006 0.000 0.641 232 V HN 0.550 nan 8.190 nan 0.000 0.445 233 S N 0.998 116.731 115.700 0.056 0.000 2.383 233 S HA -0.234 4.288 4.470 0.087 0.000 0.229 233 S C 1.829 176.473 174.600 0.074 0.000 1.030 233 S CA 0.592 58.852 58.200 0.100 0.000 1.002 233 S CB 0.015 63.306 63.200 0.151 0.000 0.829 233 S HN 0.030 nan 8.310 nan 0.000 0.467 234 A N 0.980 123.844 122.820 0.072 0.000 1.978 234 A HA -0.169 4.199 4.320 0.079 0.000 0.220 234 A C 1.972 179.598 177.584 0.070 0.000 1.170 234 A CA 1.320 53.417 52.037 0.100 0.000 0.636 234 A CB -1.219 17.896 19.000 0.191 0.000 0.810 234 A HN 0.698 nan 8.150 nan 0.000 0.448 235 Y N -1.096 119.133 120.300 -0.118 0.000 2.153 235 Y HA -0.281 4.182 4.550 -0.145 0.000 0.289 235 Y C 1.157 176.807 175.900 -0.418 0.000 1.127 235 Y CA 0.462 58.381 58.100 -0.302 0.000 1.131 235 Y CB 0.139 38.267 38.460 -0.553 0.000 0.995 235 Y HN -0.418 nan 8.280 nan 0.000 0.505 236 W N 0.007 121.179 121.300 -0.213 0.000 2.595 236 W HA -0.072 4.337 4.660 -0.417 0.000 0.257 236 W C 2.248 178.648 176.519 -0.198 0.000 1.267 236 W CA -0.630 56.529 57.345 -0.310 0.000 1.300 236 W CB -0.164 29.035 29.460 -0.436 0.000 1.120 236 W HN -0.049 nan 8.180 nan 0.000 0.618 237 A N 0.346 123.189 122.820 0.038 0.000 2.121 237 A HA -0.191 4.178 4.320 0.081 0.000 0.218 237 A C 1.507 179.080 177.584 -0.019 0.000 1.154 237 A CA 0.754 52.813 52.037 0.037 0.000 0.679 237 A CB -0.001 19.022 19.000 0.038 0.000 0.795 237 A HN -0.137 nan 8.150 nan 0.000 0.458 238 Q N -0.596 119.136 119.800 -0.113 0.000 2.398 238 Q HA 0.095 4.388 4.340 -0.078 0.000 0.204 238 Q C 0.146 176.078 176.000 -0.113 0.000 0.932 238 Q CA -0.079 55.642 55.803 -0.136 0.000 0.916 238 Q CB 0.362 28.965 28.738 -0.225 0.000 1.024 238 Q HN 0.476 nan 8.270 nan 0.000 0.504 239 V N 1.667 121.527 119.914 -0.089 0.000 2.348 239 V HA 0.227 4.350 4.120 0.004 0.000 0.270 239 V C 0.645 176.807 176.094 0.113 0.000 1.037 239 V CA -0.269 62.046 62.300 0.025 0.000 0.872 239 V CB 0.662 32.550 31.823 0.109 0.000 1.002 239 V HN -0.450 nan 8.190 nan 0.000 0.464 240 S N 7.626 123.384 115.700 0.097 0.000 2.345 240 S HA -0.043 4.473 4.470 0.076 0.000 0.220 240 S C 1.671 176.340 174.600 0.116 0.000 1.031 240 S CA 0.695 58.950 58.200 0.091 0.000 0.996 240 S CB 0.079 63.321 63.200 0.070 0.000 0.882 240 S HN 0.153 nan 8.310 nan 0.000 0.445 241 G N 1.847 110.734 108.800 0.146 0.000 2.744 241 G HA2 -0.046 3.995 3.960 0.135 0.000 0.211 241 G HA3 -0.046 3.973 3.960 0.099 0.000 0.211 241 G C 0.443 175.440 174.900 0.162 0.000 1.143 241 G CA -0.397 44.785 45.100 0.137 0.000 0.788 241 G HN 0.135 nan 8.290 nan 0.000 0.534 242 A N 1.991 124.936 122.820 0.209 0.000 2.466 242 A HA 0.235 4.670 4.320 0.191 0.000 0.238 242 A C -0.266 177.400 177.584 0.137 0.000 1.074 242 A CA -0.353 51.796 52.037 0.187 0.000 0.774 242 A CB 0.598 19.741 19.000 0.238 0.000 1.015 242 A HN -0.199 nan 8.150 nan 0.000 0.498 243 K N 0.449 120.912 120.400 0.105 0.000 2.610 243 K HA 0.089 4.496 4.320 0.145 0.000 0.278 243 K C -0.771 175.803 176.600 -0.043 0.000 0.964 243 K CA -0.381 55.956 56.287 0.082 0.000 0.859 243 K CB 0.595 33.119 32.500 0.041 0.000 1.434 243 K HN -0.159 nan 8.250 nan 0.000 0.410 244 S N 2.979 118.553 115.700 -0.211 0.000 2.481 244 S HA 0.108 4.087 4.470 -0.819 0.000 0.276 244 S C -0.511 173.944 174.600 -0.241 0.000 1.247 244 S CA -0.412 57.476 58.200 -0.520 0.000 1.053 244 S CB 0.243 63.067 63.200 -0.627 0.000 0.925 244 S HN 0.123 nan 8.310 nan 0.000 0.491 245 S N 5.890 121.478 115.700 -0.186 0.000 2.456 245 S HA 0.251 4.678 4.470 -0.072 0.000 0.316 245 S C 0.070 174.633 174.600 -0.061 0.000 1.089 245 S CA -0.696 57.458 58.200 -0.077 0.000 1.101 245 S CB 1.713 64.906 63.200 -0.013 0.000 0.995 245 S HN 0.868 8.890 8.310 -0.222 0.156 0.468 246 S N 7.287 122.954 115.700 -0.055 0.000 2.395 246 S HA -0.155 4.285 4.470 -0.049 0.000 0.225 246 S C 2.505 177.089 174.600 -0.027 0.000 1.027 246 S CA 2.600 60.774 58.200 -0.043 0.000 0.965 246 S CB -0.374 62.802 63.200 -0.040 0.000 0.812 246 S HN 0.856 9.134 8.310 -0.052 0.000 0.482 247 S N 1.875 117.561 115.700 -0.024 0.000 2.371 247 S HA 0.177 4.633 4.470 -0.024 0.000 0.224 247 S C 1.375 175.958 174.600 -0.029 0.000 1.029 247 S CA 1.632 59.818 58.200 -0.024 0.000 0.978 247 S CB -0.680 62.507 63.200 -0.021 0.000 0.833 247 S HN 0.266 nan 8.310 nan 0.000 0.466 248 V N 2.615 122.516 119.914 -0.021 0.000 2.548 248 V HA 0.150 4.224 4.120 -0.076 0.000 0.249 248 V C 1.809 177.874 176.094 -0.049 0.000 1.055 248 V CA 2.300 64.573 62.300 -0.045 0.000 1.065 248 V CB -1.269 30.552 31.823 -0.003 0.000 0.681 248 V HN 0.713 nan 8.190 nan 0.000 0.462 249 G N -0.816 107.997 108.800 0.022 0.000 2.181 249 G HA2 -0.191 3.786 3.960 0.029 0.000 0.152 249 G HA3 -0.191 3.782 3.960 0.023 0.000 0.152 249 G C -1.481 173.531 174.900 0.187 0.000 1.026 249 G CA -0.723 44.411 45.100 0.056 0.000 0.699 249 G HN 0.034 nan 8.290 nan 0.000 0.497 250 G N -1.995 106.901 108.800 0.160 0.000 2.351 250 G HA2 0.011 4.128 3.960 0.262 0.000 0.279 250 G HA3 0.011 3.928 3.960 -0.071 0.000 0.279 250 G C -2.648 172.189 174.900 -0.104 0.000 1.297 250 G CA 0.092 45.245 45.100 0.088 0.000 0.886 250 G HN -0.166 8.047 8.290 0.063 0.115 0.493 251 Y N 1.295 121.434 120.300 -0.268 0.000 2.436 251 Y HA 0.315 4.800 4.550 -0.394 -0.172 0.343 251 Y C 0.028 175.640 175.900 -0.480 0.000 1.008 251 Y CA 1.369 59.146 58.100 -0.538 0.000 1.241 251 Y CB 0.647 38.463 38.460 -1.072 0.000 1.153 251 Y HN -0.034 8.513 8.280 -0.164 -0.365 0.521 252 V N -0.367 119.500 119.914 -0.078 0.000 3.096 252 V HA 1.179 5.589 4.120 0.216 -0.161 0.319 252 V C -1.363 174.830 176.094 0.164 0.000 1.103 252 V CA -4.150 58.212 62.300 0.104 0.000 1.016 252 V CB 3.278 35.176 31.823 0.126 0.000 1.090 252 V HN 0.702 8.846 8.190 -0.076 0.000 0.449 253 F N -5.950 113.979 119.950 -0.035 0.000 2.725 253 F HA 0.496 5.038 4.527 0.026 0.000 0.311 253 F C -3.049 172.801 175.800 0.084 0.000 1.121 253 F CA -2.079 55.938 58.000 0.029 0.000 0.978 253 F CB 0.649 39.699 39.000 0.083 0.000 1.274 253 F HN 0.218 8.522 8.300 0.005 0.000 0.440 254 P HA 0.002 4.471 4.420 -0.180 -0.158 0.262 254 P C 1.020 178.083 177.300 -0.395 0.000 1.182 254 P CA 0.657 63.644 63.100 -0.187 0.000 0.761 254 P CB -0.477 31.224 31.700 0.001 0.000 0.795 255 c N 2.185 120.586 118.600 -0.332 0.000 2.466 255 c HA -0.070 4.238 4.570 -0.436 0.000 0.283 255 c C 0.934 174.997 174.090 -0.044 0.000 1.472 255 c CA -0.134 56.045 56.329 -0.249 0.000 1.765 255 c CB -1.391 41.039 42.510 -0.133 0.000 1.724 255 c HN 0.019 nan 8.230 nan 0.000 0.560 256 S N 0.677 116.374 115.700 -0.005 0.000 2.582 256 S HA 0.038 4.549 4.470 0.068 0.000 0.234 256 S C 0.272 174.940 174.600 0.114 0.000 0.961 256 S CA -0.250 57.984 58.200 0.058 0.000 0.953 256 S CB -0.062 63.161 63.200 0.039 0.000 0.800 256 S HN -0.065 nan 8.310 nan 0.000 0.471 257 A N 2.261 125.197 122.820 0.193 0.000 2.260 257 A HA 0.149 4.572 4.320 0.172 0.000 0.308 257 A C 0.157 177.906 177.584 0.275 0.000 1.254 257 A CA -0.616 51.575 52.037 0.257 0.000 0.874 257 A CB 0.324 19.551 19.000 0.377 0.000 1.153 257 A HN -0.478 nan 8.150 nan 0.000 0.527 258 T N 4.454 119.108 114.554 0.167 0.000 2.754 258 T HA 0.054 4.496 4.350 0.153 0.000 0.282 258 T C 0.432 175.188 174.700 0.093 0.000 0.923 258 T CA -0.204 61.973 62.100 0.128 0.000 1.164 258 T CB 0.247 69.162 68.868 0.079 0.000 0.873 258 T HN -0.078 nan 8.240 nan 0.000 0.537 259 L N 7.933 129.215 121.223 0.097 0.000 2.417 259 L HA 0.338 4.627 4.340 -0.084 0.000 0.268 259 L C -1.093 175.754 176.870 -0.038 0.000 1.158 259 L CA -1.566 53.266 54.840 -0.014 0.000 0.819 259 L CB -0.132 41.921 42.059 -0.010 0.000 1.112 259 L HN 0.039 nan 8.230 nan 0.000 0.458 260 P HA 0.068 4.455 4.420 -0.055 0.000 0.274 260 P C 0.361 177.708 177.300 0.078 0.000 1.231 260 P CA -0.823 62.226 63.100 -0.086 0.000 0.790 260 P CB 0.303 31.870 31.700 -0.222 0.000 0.951 261 S N 3.064 118.799 115.700 0.058 0.000 2.600 261 S HA 0.246 4.760 4.470 0.074 0.000 0.265 261 S C -0.811 173.908 174.600 0.199 0.000 1.325 261 S CA -0.327 57.921 58.200 0.080 0.000 1.002 261 S CB 1.206 64.398 63.200 -0.014 0.000 0.921 261 S HN -0.094 nan 8.310 nan 0.000 0.554 262 F N 1.431 121.379 119.950 -0.004 0.000 2.532 262 F HA 0.605 5.297 4.527 0.066 -0.126 0.321 262 F C -1.794 174.025 175.800 0.031 0.000 1.089 262 F CA -0.881 57.123 58.000 0.006 0.000 0.926 262 F CB 4.349 43.259 39.000 -0.150 0.000 1.168 262 F HN 0.737 9.006 8.300 0.152 0.123 0.459 263 T N 8.578 122.827 114.554 -0.508 0.000 2.809 263 T HA 0.762 5.219 4.350 -0.165 -0.207 0.284 263 T C -1.342 173.258 174.700 -0.167 0.000 0.992 263 T CA -1.170 60.771 62.100 -0.265 0.000 0.957 263 T CB 1.160 69.921 68.868 -0.178 0.000 0.942 263 T HN 0.832 8.291 8.240 -1.144 0.094 0.439 264 F N 4.205 124.202 119.950 0.077 0.000 2.467 264 F HA 0.875 5.696 4.527 0.204 -0.172 0.336 264 F C -0.735 175.205 175.800 0.234 0.000 1.123 264 F CA -3.429 54.712 58.000 0.236 0.000 0.964 264 F CB 1.924 41.192 39.000 0.447 0.000 1.136 264 F HN 0.304 8.304 8.300 -0.501 0.000 0.447 265 G N 2.566 111.672 108.800 0.510 0.000 2.483 265 G HA2 0.114 4.381 3.960 0.511 0.000 0.248 265 G HA3 0.114 4.277 3.960 0.052 -0.172 0.248 265 G C -1.933 173.144 174.900 0.293 0.000 1.248 265 G CA -0.127 45.172 45.100 0.331 0.000 0.838 265 G HN 1.250 9.733 8.290 0.621 0.179 0.566 266 V N 3.426 123.385 119.914 0.075 0.000 2.443 266 V HA 0.043 4.308 4.120 0.241 0.000 0.272 266 V C 1.085 177.190 176.094 0.019 0.000 1.002 266 V CA -0.811 61.518 62.300 0.048 0.000 0.840 266 V CB 0.070 31.761 31.823 -0.220 0.000 1.042 266 V HN 0.450 8.483 8.190 -0.060 0.121 0.446 267 G N 7.603 116.459 108.800 0.094 0.000 2.550 267 G HA2 -0.160 3.820 3.960 0.033 0.000 0.277 267 G HA3 -0.160 3.850 3.960 0.083 0.000 0.277 267 G C -0.374 174.523 174.900 -0.005 0.000 1.190 267 G CA -0.066 45.065 45.100 0.053 0.000 0.971 267 G HN -0.032 nan 8.290 nan 0.000 0.559 268 S N 2.079 117.752 115.700 -0.046 0.000 2.660 268 S HA 0.143 4.534 4.470 -0.132 0.000 0.227 268 S C 0.792 175.294 174.600 -0.163 0.000 0.948 268 S CA -0.618 57.517 58.200 -0.108 0.000 0.948 268 S CB -0.075 63.073 63.200 -0.086 0.000 0.779 268 S HN 0.180 8.469 8.310 -0.034 0.000 0.487 269 A N 3.039 125.772 122.820 -0.145 0.000 2.282 269 A HA 0.289 4.502 4.320 -0.179 0.000 0.319 269 A C -0.729 176.713 177.584 -0.237 0.000 1.121 269 A CA -0.537 51.394 52.037 -0.177 0.000 0.836 269 A CB 0.994 19.904 19.000 -0.149 0.000 1.146 269 A HN -0.154 nan 8.150 nan 0.000 0.494 270 R N 2.148 122.491 120.500 -0.261 0.000 2.502 270 R HA 0.373 4.519 4.340 -0.323 0.000 0.300 270 R C -0.445 175.648 176.300 -0.344 0.000 0.984 270 R CA -0.889 55.026 56.100 -0.309 0.000 0.882 270 R CB 0.390 30.515 30.300 -0.292 0.000 1.180 270 R HN 0.281 nan 8.270 nan 0.000 0.444 271 I N 6.072 126.312 120.570 -0.550 0.000 2.312 271 I HA 0.189 4.143 4.170 -0.360 0.000 0.291 271 I C -0.393 175.429 176.117 -0.492 0.000 1.031 271 I CA -1.598 59.342 61.300 -0.600 0.000 1.293 271 I CB 0.303 37.699 38.000 -1.007 0.000 1.403 271 I HN 0.399 nan 8.210 nan 0.000 0.484 272 V N 8.231 127.986 119.914 -0.264 0.000 2.318 272 V HA 0.333 4.359 4.120 -0.156 0.000 0.271 272 V C -0.330 175.691 176.094 -0.122 0.000 1.030 272 V CA -1.344 60.854 62.300 -0.169 0.000 0.844 272 V CB -0.127 31.606 31.823 -0.149 0.000 1.015 272 V HN 0.330 nan 8.190 nan 0.000 0.460 273 I N 8.360 128.924 120.570 -0.011 0.000 2.421 273 I HA 0.111 4.197 4.170 -0.140 0.000 0.291 273 I C -2.018 174.002 176.117 -0.162 0.000 1.089 273 I CA -2.032 59.243 61.300 -0.041 0.000 1.354 273 I CB 0.363 38.451 38.000 0.146 0.000 1.413 273 I HN 1.037 9.196 8.210 0.103 0.113 0.513 274 P HA -0.092 4.196 4.420 -0.220 0.000 0.266 274 P C 1.775 178.965 177.300 -0.184 0.000 1.195 274 P CA 0.544 63.427 63.100 -0.361 0.000 0.768 274 P CB 0.304 31.624 31.700 -0.633 0.000 0.838 275 G N 5.960 114.723 108.800 -0.062 0.000 2.491 275 G HA2 -0.346 3.636 3.960 0.036 0.000 0.218 275 G HA3 -0.346 3.655 3.960 0.067 0.000 0.218 275 G C 1.651 176.594 174.900 0.072 0.000 1.180 275 G CA 0.786 45.903 45.100 0.029 0.000 0.774 275 G HN 0.484 nan 8.290 nan 0.000 0.562 276 D N 0.936 121.375 120.400 0.066 0.000 2.170 276 D HA -0.245 4.510 4.640 0.191 0.000 0.193 276 D C 0.829 177.228 176.300 0.166 0.000 1.004 276 D CA 1.144 55.223 54.000 0.132 0.000 0.860 276 D CB 0.021 40.874 40.800 0.089 0.000 0.931 276 D HN 0.299 nan 8.370 nan 0.000 0.448 277 Y N -2.688 117.472 120.300 -0.234 0.000 2.128 277 Y HA -0.351 3.979 4.550 -0.366 0.000 0.284 277 Y C 1.449 177.387 175.900 0.064 0.000 1.154 277 Y CA 0.305 58.285 58.100 -0.200 0.000 1.149 277 Y CB -0.308 38.044 38.460 -0.181 0.000 0.976 277 Y HN -0.509 7.742 8.280 0.117 0.099 0.505 278 I N -1.884 118.815 120.570 0.215 0.000 2.286 278 I HA -0.418 3.828 4.170 0.128 0.000 0.248 278 I C 1.320 177.607 176.117 0.285 0.000 1.115 278 I CA 1.633 63.021 61.300 0.147 0.000 1.392 278 I CB -0.226 37.750 38.000 -0.039 0.000 1.065 278 I HN -0.553 7.670 8.210 0.152 0.078 0.418 279 D N 0.971 121.574 120.400 0.339 0.000 2.422 279 D HA -0.195 4.900 4.640 0.757 0.000 0.263 279 D C 1.295 177.920 176.300 0.541 0.000 1.334 279 D CA -0.097 54.250 54.000 0.578 0.000 1.105 279 D CB -0.774 40.387 40.800 0.603 0.000 1.107 279 D HN -0.180 nan 8.370 nan 0.000 0.522 280 F N 4.645 124.834 119.950 0.399 0.000 2.031 280 F HA -0.207 4.503 4.527 0.306 0.000 0.295 280 F C -0.282 175.713 175.800 0.326 0.000 1.133 280 F CA 0.682 58.885 58.000 0.338 0.000 1.188 280 F CB 1.166 40.364 39.000 0.331 0.000 0.974 280 F HN -0.107 nan 8.300 nan 0.000 0.473 281 G N -5.480 103.562 108.800 0.404 0.000 2.361 281 G HA2 0.007 3.988 3.960 0.036 0.000 0.299 281 G HA3 0.007 4.045 3.960 0.130 0.000 0.299 281 G C -3.149 171.875 174.900 0.206 0.000 1.544 281 G CA -0.751 44.457 45.100 0.180 0.000 0.860 281 G HN -0.943 7.703 8.290 0.593 0.000 0.610 282 P HA 0.050 4.684 4.420 0.037 -0.192 0.265 282 P C 1.964 179.314 177.300 0.083 0.000 1.187 282 P CA -0.303 62.833 63.100 0.059 0.000 0.766 282 P CB 0.591 32.300 31.700 0.016 0.000 0.820 283 I N -1.283 119.328 120.570 0.068 0.000 2.567 283 I HA -0.145 4.039 4.170 0.024 0.000 0.257 283 I C -0.275 175.841 176.117 -0.002 0.000 1.184 283 I CA 0.853 62.170 61.300 0.028 0.000 1.451 283 I CB -0.369 37.638 38.000 0.011 0.000 1.089 283 I HN -0.018 nan 8.210 nan 0.000 0.441 284 S N 0.256 115.958 115.700 0.003 0.000 2.552 284 S HA 0.271 4.738 4.470 -0.006 0.000 0.272 284 S C -0.423 174.173 174.600 -0.006 0.000 1.150 284 S CA -0.700 57.496 58.200 -0.006 0.000 0.849 284 S CB 0.239 63.432 63.200 -0.012 0.000 1.113 284 S HN -0.238 nan 8.310 nan 0.000 0.458 285 T N 2.375 116.923 114.554 -0.010 0.000 2.831 285 T HA 0.078 4.420 4.350 -0.014 0.000 0.291 285 T C 1.563 176.255 174.700 -0.012 0.000 0.981 285 T CA 0.574 62.666 62.100 -0.013 0.000 1.174 285 T CB 0.033 68.891 68.868 -0.017 0.000 0.929 285 T HN 0.373 nan 8.240 nan 0.000 0.532 286 G N 2.839 111.631 108.800 -0.012 0.000 2.232 286 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.226 286 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.226 286 G C 0.491 175.384 174.900 -0.012 0.000 0.996 286 G CA -0.013 45.080 45.100 -0.011 0.000 0.626 286 G HN 0.749 nan 8.290 nan 0.000 0.509 287 S N 1.421 117.114 115.700 -0.012 0.000 2.579 287 S HA 0.152 4.614 4.470 -0.014 0.000 0.275 287 S C 1.336 175.922 174.600 -0.024 0.000 1.345 287 S CA -0.627 57.564 58.200 -0.016 0.000 1.031 287 S CB 0.482 63.675 63.200 -0.013 0.000 0.892 287 S HN -0.049 nan 8.310 nan 0.000 0.529 288 S N 3.967 119.649 115.700 -0.030 0.000 2.554 288 S HA 0.051 4.495 4.470 -0.044 0.000 0.226 288 S C 0.201 174.754 174.600 -0.080 0.000 0.980 288 S CA -0.271 57.903 58.200 -0.044 0.000 0.939 288 S CB 0.293 63.477 63.200 -0.028 0.000 0.832 288 S HN 0.120 nan 8.310 nan 0.000 0.486 289 S N 2.363 118.019 115.700 -0.074 0.000 2.451 289 S HA 0.231 4.603 4.470 -0.163 0.000 0.301 289 S C -1.464 173.072 174.600 -0.108 0.000 1.116 289 S CA -0.492 57.647 58.200 -0.102 0.000 1.093 289 S CB 1.777 64.954 63.200 -0.038 0.000 1.017 289 S HN -0.364 nan 8.310 nan 0.000 0.482 290 c N 2.548 120.998 118.600 -0.250 0.000 2.595 290 c HA 0.388 5.086 4.570 0.033 -0.108 0.338 290 c C -1.834 172.373 174.090 0.196 0.000 1.219 290 c CA -0.508 55.740 56.329 -0.135 0.000 1.811 290 c CB 3.315 45.553 42.510 -0.453 0.000 2.313 290 c HN 0.964 8.770 8.230 -0.499 0.124 0.499 291 F N 2.240 122.349 119.950 0.265 0.000 2.436 291 F HA 0.362 5.030 4.527 0.235 0.000 0.340 291 F C -0.167 175.928 175.800 0.492 0.000 1.113 291 F CA -1.737 56.455 58.000 0.320 0.000 1.022 291 F CB 3.425 42.570 39.000 0.242 0.000 1.128 291 F HN 0.506 9.019 8.300 0.534 0.107 0.466 292 G N 4.688 113.383 108.800 -0.175 0.000 2.569 292 G HA2 0.034 4.054 3.960 0.100 0.000 0.249 292 G HA3 0.034 4.242 3.960 0.413 0.000 0.249 292 G C -1.099 173.723 174.900 -0.129 0.000 1.216 292 G CA -0.660 44.482 45.100 0.070 0.000 0.845 292 G HN 0.765 8.633 8.290 -0.520 0.110 0.568 293 G N -0.359 108.468 108.800 0.045 0.000 2.662 293 G HA2 0.152 4.130 3.960 0.030 0.000 0.212 293 G HA3 0.152 3.983 3.960 -0.215 0.000 0.212 293 G C 0.243 174.964 174.900 -0.298 0.000 1.141 293 G CA 0.361 45.396 45.100 -0.110 0.000 0.797 293 G HN -0.198 8.185 8.290 0.156 0.000 0.531 294 I N 2.717 123.129 120.570 -0.264 0.000 2.321 294 I HA 0.755 4.622 4.170 -0.506 0.000 0.291 294 I C -1.494 174.527 176.117 -0.159 0.000 0.998 294 I CA -0.714 60.350 61.300 -0.394 0.000 1.227 294 I CB 0.894 38.464 38.000 -0.717 0.000 1.368 294 I HN -0.415 nan 8.210 nan 0.000 0.466 295 Q N 4.554 124.202 119.800 -0.254 0.000 2.495 295 Q HA 0.297 4.747 4.340 0.185 0.000 0.287 295 Q C 0.256 176.315 176.000 0.099 0.000 1.078 295 Q CA -1.495 54.309 55.803 0.000 0.000 0.793 295 Q CB 2.761 31.504 28.738 0.007 0.000 1.459 295 Q HN 0.717 8.587 8.270 -0.482 0.111 0.422 296 S N 1.911 117.727 115.700 0.193 0.000 2.549 296 S HA 0.116 4.632 4.470 0.075 0.000 0.286 296 S C 1.726 176.422 174.600 0.159 0.000 1.314 296 S CA -0.065 58.219 58.200 0.139 0.000 1.062 296 S CB 0.396 63.671 63.200 0.126 0.000 0.865 296 S HN 0.228 nan 8.310 nan 0.000 0.498 297 S N 7.658 123.399 115.700 0.068 0.000 2.558 297 S HA 0.126 4.598 4.470 0.005 0.000 0.217 297 S C 1.974 176.549 174.600 -0.041 0.000 0.975 297 S CA -0.128 58.076 58.200 0.008 0.000 0.912 297 S CB 0.120 63.302 63.200 -0.029 0.000 0.776 297 S HN 0.334 nan 8.310 nan 0.000 0.526 298 A N 3.401 126.212 122.820 -0.016 0.000 2.032 298 A HA -0.107 4.197 4.320 -0.026 0.000 0.221 298 A C 2.145 179.708 177.584 -0.034 0.000 1.165 298 A CA 0.739 52.763 52.037 -0.021 0.000 0.645 298 A CB -0.391 18.606 19.000 -0.004 0.000 0.807 298 A HN 0.370 nan 8.150 nan 0.000 0.453 299 G N -0.879 107.892 108.800 -0.048 0.000 2.411 299 G HA2 0.007 3.931 3.960 -0.061 0.000 0.213 299 G HA3 0.007 3.943 3.960 -0.041 0.000 0.213 299 G C 0.899 175.748 174.900 -0.085 0.000 1.166 299 G CA -0.425 44.639 45.100 -0.060 0.000 0.802 299 G HN 0.090 nan 8.290 nan 0.000 0.533 300 I N 0.422 120.911 120.570 -0.136 0.000 2.546 300 I HA -0.262 3.832 4.170 -0.127 0.000 0.255 300 I C 1.442 177.506 176.117 -0.089 0.000 1.163 300 I CA 0.257 61.470 61.300 -0.145 0.000 1.457 300 I CB 0.078 37.931 38.000 -0.244 0.000 1.092 300 I HN -0.372 7.667 8.210 -0.175 0.066 0.434 301 G N 1.537 110.293 108.800 -0.074 0.000 2.225 301 G HA2 -0.287 3.652 3.960 -0.034 0.000 0.264 301 G HA3 -0.287 3.648 3.960 -0.041 0.000 0.264 301 G C 0.091 174.959 174.900 -0.053 0.000 1.060 301 G CA 0.051 45.122 45.100 -0.048 0.000 0.833 301 G HN 0.366 nan 8.290 nan 0.000 0.498 302 I N -0.720 119.805 120.570 -0.074 0.000 2.772 302 I HA -0.078 4.054 4.170 -0.064 0.000 0.280 302 I C -1.614 174.450 176.117 -0.088 0.000 1.623 302 I CA -0.275 60.977 61.300 -0.081 0.000 1.119 302 I CB 1.044 38.980 38.000 -0.106 0.000 1.545 302 I HN -0.438 nan 8.210 nan 0.000 0.419 303 N N 7.230 125.879 118.700 -0.085 0.000 2.447 303 N HA 0.063 4.727 4.740 -0.126 0.000 0.263 303 N C -1.276 174.186 175.510 -0.079 0.000 1.226 303 N CA -0.002 52.976 53.050 -0.120 0.000 0.906 303 N CB 0.546 38.936 38.487 -0.161 0.000 1.060 303 N HN -0.081 nan 8.380 nan 0.000 0.468 304 I N 1.865 122.382 120.570 -0.087 0.000 2.500 304 I HA 0.183 4.588 4.170 0.155 -0.142 0.286 304 I C -1.660 174.445 176.117 -0.020 0.000 1.063 304 I CA -0.426 60.907 61.300 0.056 0.000 1.062 304 I CB 2.769 40.853 38.000 0.140 0.000 1.223 304 I HN 0.765 8.794 8.210 -0.107 0.116 0.435 305 F N 7.045 127.037 119.950 0.069 0.000 2.515 305 F HA 0.230 4.728 4.527 -0.049 0.000 0.353 305 F C 0.226 176.103 175.800 0.128 0.000 1.213 305 F CA -0.706 57.323 58.000 0.049 0.000 1.194 305 F CB -1.217 37.834 39.000 0.084 0.000 1.488 305 F HN 0.817 9.432 8.300 0.705 0.107 0.619 306 G N 2.446 111.364 108.800 0.197 0.000 2.494 306 G HA2 0.066 4.366 3.960 0.179 0.000 0.270 306 G HA3 0.066 4.393 3.960 0.265 -0.209 0.270 306 G C -0.027 175.011 174.900 0.230 0.000 1.423 306 G CA -0.817 44.413 45.100 0.217 0.000 1.055 306 G HN -0.408 7.907 8.290 0.043 0.000 0.536 307 D N -0.843 119.707 120.400 0.250 0.000 2.265 307 D HA -0.278 4.520 4.640 0.263 0.000 0.208 307 D C 2.881 179.346 176.300 0.275 0.000 0.977 307 D CA 2.324 56.498 54.000 0.289 0.000 0.871 307 D CB -0.851 40.196 40.800 0.412 0.000 0.925 307 D HN 0.189 8.713 8.370 0.257 0.000 0.485 308 V N 1.420 121.470 119.914 0.227 0.000 2.626 308 V HA -0.197 4.090 4.120 0.278 0.000 0.252 308 V C 1.593 177.851 176.094 0.273 0.000 1.067 308 V CA 1.014 63.451 62.300 0.229 0.000 1.081 308 V CB -0.554 31.336 31.823 0.113 0.000 0.686 308 V HN -0.077 nan 8.190 nan 0.000 0.468 309 A N -2.563 120.410 122.820 0.256 0.000 1.920 309 A HA -0.025 4.544 4.320 0.414 0.000 0.209 309 A C 2.175 180.000 177.584 0.403 0.000 1.229 309 A CA 0.087 52.335 52.037 0.353 0.000 0.671 309 A CB 0.393 19.552 19.000 0.264 0.000 0.886 309 A HN -0.341 nan 8.150 nan 0.000 0.461 310 L N -0.608 120.812 121.223 0.328 0.000 2.042 310 L HA -0.406 4.117 4.340 0.304 0.000 0.210 310 L C 1.904 178.891 176.870 0.195 0.000 1.076 310 L CA 2.061 57.058 54.840 0.260 0.000 0.749 310 L CB -0.007 42.174 42.059 0.203 0.000 0.893 310 L HN 0.361 8.770 8.230 0.298 0.000 0.432 311 K N -3.544 116.985 120.400 0.215 0.000 2.504 311 K HA -0.193 4.171 4.320 0.074 0.000 0.195 311 K C 0.166 176.958 176.600 0.321 0.000 1.036 311 K CA 1.848 58.249 56.287 0.189 0.000 0.984 311 K CB -0.464 32.149 32.500 0.189 0.000 0.788 311 K HN 0.328 8.595 8.250 0.254 0.136 0.488 312 A N -2.836 120.197 122.820 0.356 0.000 2.345 312 A HA 0.137 4.692 4.320 0.392 0.000 0.225 312 A C -1.644 176.051 177.584 0.185 0.000 1.243 312 A CA -0.451 51.763 52.037 0.295 0.000 0.875 312 A CB 0.847 19.955 19.000 0.180 0.000 0.929 312 A HN -0.122 8.047 8.150 0.350 0.191 0.502 313 A N -3.176 119.762 122.820 0.197 0.000 2.594 313 A HA 0.386 4.840 4.320 0.132 -0.055 0.291 313 A C -2.637 175.011 177.584 0.108 0.000 1.105 313 A CA -1.091 51.042 52.037 0.160 0.000 0.694 313 A CB 2.897 22.045 19.000 0.246 0.000 1.291 313 A HN -0.415 7.689 8.150 0.197 0.165 0.410 314 F N 2.404 122.296 119.950 -0.098 0.000 2.350 314 F HA 0.134 4.548 4.527 -0.189 0.000 0.365 314 F C -1.710 173.851 175.800 -0.398 0.000 1.122 314 F CA -0.844 57.032 58.000 -0.206 0.000 1.139 314 F CB 1.577 40.492 39.000 -0.142 0.000 1.220 314 F HN 0.878 9.147 8.300 0.169 0.132 0.499 315 V N 8.719 128.085 119.914 -0.913 0.000 2.472 315 V HA 0.253 3.786 4.120 -1.244 -0.160 0.290 315 V C -1.127 174.152 176.094 -1.358 0.000 1.037 315 V CA -2.077 59.507 62.300 -1.195 0.000 0.908 315 V CB 1.422 32.545 31.823 -1.165 0.000 0.985 315 V HN 0.106 7.862 8.190 -0.723 0.000 0.454 316 V N 6.372 125.491 119.914 -1.324 0.000 2.350 316 V HA 0.252 3.795 4.120 -0.962 0.000 0.285 316 V C -0.825 174.587 176.094 -1.137 0.000 1.014 316 V CA -1.478 60.212 62.300 -1.018 0.000 0.831 316 V CB 0.701 32.188 31.823 -0.561 0.000 1.000 316 V HN 0.662 7.915 8.190 -1.350 0.127 0.433 317 F N 7.578 126.822 119.950 -1.177 0.000 2.377 317 F HA 0.179 4.037 4.527 -1.116 0.000 0.360 317 F C -1.102 174.265 175.800 -0.722 0.000 1.147 317 F CA -1.338 55.839 58.000 -1.373 0.000 1.170 317 F CB -0.534 36.963 39.000 -2.505 0.000 1.339 317 F HN 1.197 8.907 8.300 -0.983 0.000 0.552 318 N N 4.453 123.091 118.700 -0.102 0.000 2.406 318 N HA 0.169 4.966 4.740 0.096 0.000 0.251 318 N C 1.820 177.604 175.510 0.456 0.000 1.069 318 N CA -0.614 52.515 53.050 0.133 0.000 0.947 318 N CB 0.641 39.133 38.487 0.009 0.000 1.111 318 N HN 0.395 8.725 8.380 -0.083 0.000 0.497 319 G N 4.303 113.474 108.800 0.619 0.000 3.314 319 G HA2 0.043 4.640 3.960 1.062 0.000 0.238 319 G HA3 0.043 4.544 3.960 0.902 0.000 0.238 319 G C 0.376 175.502 174.900 0.376 0.000 1.184 319 G CA -0.630 44.927 45.100 0.762 0.000 0.806 319 G HN 0.443 nan 8.290 nan 0.000 0.536 320 A N 0.259 123.240 122.820 0.269 0.000 2.433 320 A HA 0.107 4.501 4.320 0.123 0.000 0.250 320 A C 0.592 178.257 177.584 0.135 0.000 1.113 320 A CA -0.354 51.772 52.037 0.149 0.000 0.794 320 A CB 0.691 19.745 19.000 0.091 0.000 1.067 320 A HN -0.294 nan 8.150 nan 0.000 0.510 321 T N -0.953 113.648 114.554 0.079 0.000 2.653 321 T HA -0.242 4.143 4.350 0.058 0.000 0.268 321 T C 0.868 175.602 174.700 0.057 0.000 1.035 321 T CA 1.714 63.849 62.100 0.057 0.000 1.154 321 T CB 0.107 68.993 68.868 0.031 0.000 0.862 321 T HN 0.122 8.397 8.240 0.057 0.000 0.441 322 T N 3.995 118.582 114.554 0.055 0.000 3.145 322 T HA 0.282 4.648 4.350 0.026 0.000 0.362 322 T C -1.992 172.760 174.700 0.087 0.000 1.340 322 T CA -1.109 61.018 62.100 0.046 0.000 1.069 322 T CB 0.337 69.221 68.868 0.027 0.000 1.129 322 T HN -0.293 nan 8.240 nan 0.000 0.585 323 P HA 0.146 4.885 4.420 0.294 -0.142 0.270 323 P C -1.279 176.161 177.300 0.233 0.000 1.223 323 P CA -0.596 62.661 63.100 0.262 0.000 0.785 323 P CB 1.319 33.231 31.700 0.353 0.000 0.923 324 T N -4.013 110.713 114.554 0.287 0.000 2.868 324 T HA 0.258 4.846 4.350 0.231 -0.100 0.306 324 T C -2.059 172.764 174.700 0.205 0.000 1.224 324 T CA -1.765 60.464 62.100 0.215 0.000 1.012 324 T CB 3.773 72.688 68.868 0.078 0.000 1.221 324 T HN -0.081 8.386 8.240 0.378 0.000 0.499 325 L N 3.194 124.465 121.223 0.079 0.000 2.319 325 L HA 0.810 5.059 4.340 -0.487 -0.201 0.281 325 L C -0.714 175.950 176.870 -0.343 0.000 1.005 325 L CA -1.575 53.090 54.840 -0.291 0.000 0.828 325 L CB 3.121 44.939 42.059 -0.403 0.000 1.227 325 L HN 0.382 8.687 8.230 0.125 0.000 0.415 326 G N 4.215 112.704 108.800 -0.518 0.000 2.425 326 G HA2 0.581 4.010 3.960 -0.885 0.000 0.302 326 G HA3 0.581 4.272 3.960 -0.715 -0.160 0.302 326 G C -1.977 172.345 174.900 -0.964 0.000 1.159 326 G CA -1.357 43.305 45.100 -0.730 0.000 0.865 326 G HN 1.204 8.970 8.290 -0.642 0.140 0.515 327 F N 0.916 120.488 119.950 -0.630 0.000 2.588 327 F HA 0.337 4.701 4.527 -0.479 -0.124 0.314 327 F C -1.746 173.821 175.800 -0.387 0.000 1.134 327 F CA -0.459 57.254 58.000 -0.479 0.000 0.961 327 F CB 4.949 43.707 39.000 -0.402 0.000 1.239 327 F HN -0.269 7.728 8.300 -0.505 0.000 0.448 328 A N 2.163 124.924 122.820 -0.098 0.000 2.549 328 A HA 0.462 4.727 4.320 -0.092 0.000 0.297 328 A C -0.327 177.274 177.584 0.029 0.000 1.061 328 A CA -0.375 51.615 52.037 -0.078 0.000 0.690 328 A CB 1.821 20.695 19.000 -0.209 0.000 1.287 328 A HN 0.522 8.633 8.150 -0.065 0.000 0.402 329 S N 4.277 119.986 115.700 0.014 0.000 2.624 329 S HA 0.306 4.789 4.470 0.021 0.000 0.263 329 S C -0.041 174.597 174.600 0.063 0.000 1.287 329 S CA -0.446 57.765 58.200 0.019 0.000 0.990 329 S CB 0.589 63.770 63.200 -0.032 0.000 0.950 329 S HN 0.170 nan 8.310 nan 0.000 0.561 330 K N 0.000 120.426 120.400 0.043 0.000 2.780 330 K HA 0.000 4.333 4.320 0.021 0.000 0.191 330 K CA 0.000 56.310 56.287 0.039 0.000 0.838 330 K CB 0.000 32.543 32.500 0.072 0.000 1.064 330 K HN 0.000 8.262 8.250 0.021 0.000 0.543