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 2h8f_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.206 58.200 0.009 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 L N 3.393 124.633 121.223 0.029 0.000 2.265 2 L HA 0.516 4.809 4.340 -0.078 0.000 0.288 2 L C 1.087 177.973 176.870 0.026 0.000 1.058 2 L CA -0.532 54.333 54.840 0.041 0.000 0.809 2 L CB 1.350 43.450 42.059 0.069 0.000 1.179 2 L HN 0.941 nan 8.230 nan 0.000 0.429 3 S N 0.620 116.332 115.700 0.020 0.000 2.608 3 S HA 0.059 4.482 4.470 -0.078 0.000 0.261 3 S C 0.716 175.321 174.600 0.010 0.000 1.314 3 S CA -0.684 57.523 58.200 0.012 0.000 0.992 3 S CB 1.091 64.296 63.200 0.008 0.000 0.935 3 S HN 0.592 nan 8.310 nan 0.000 0.564 4 D N 0.819 121.222 120.400 0.005 0.000 2.133 4 D HA -0.153 4.440 4.640 -0.078 0.000 0.195 4 D C 1.772 178.071 176.300 -0.002 0.000 0.997 4 D CA 1.678 55.678 54.000 0.001 0.000 0.840 4 D CB -0.296 40.505 40.800 -0.000 0.000 0.947 4 D HN 0.763 nan 8.370 nan 0.000 0.452 5 K N 0.489 120.889 120.400 -0.001 0.000 2.063 5 K HA -0.169 4.104 4.320 -0.078 0.000 0.208 5 K C 1.395 177.993 176.600 -0.003 0.000 1.048 5 K CA 1.553 57.838 56.287 -0.003 0.000 0.928 5 K CB 0.106 32.605 32.500 -0.002 0.000 0.713 5 K HN 0.009 nan 8.250 nan 0.000 0.442 6 D N 0.640 121.042 120.400 0.004 0.000 2.117 6 D HA -0.126 4.467 4.640 -0.078 0.000 0.198 6 D C 1.787 178.080 176.300 -0.011 0.000 0.982 6 D CA 1.199 55.204 54.000 0.009 0.000 0.828 6 D CB 0.031 40.849 40.800 0.031 0.000 0.967 6 D HN 0.301 nan 8.370 nan 0.000 0.464 7 K N 0.790 121.183 120.400 -0.010 0.000 2.097 7 K HA -0.029 4.244 4.320 -0.078 0.000 0.205 7 K C 2.160 178.732 176.600 -0.048 0.000 1.050 7 K CA 1.019 57.286 56.287 -0.034 0.000 0.938 7 K CB -0.021 32.471 32.500 -0.014 0.000 0.718 7 K HN 0.001 nan 8.250 nan 0.000 0.442 8 A N 1.523 124.327 122.820 -0.027 0.000 1.930 8 A HA -0.088 4.185 4.320 -0.078 0.000 0.217 8 A C 2.364 179.931 177.584 -0.029 0.000 1.175 8 A CA 1.740 53.762 52.037 -0.024 0.000 0.627 8 A CB -0.611 18.380 19.000 -0.014 0.000 0.815 8 A HN 0.321 nan 8.150 nan 0.000 0.443 9 A N -0.535 122.268 122.820 -0.027 0.000 1.898 9 A HA 0.023 4.296 4.320 -0.078 0.000 0.216 9 A C 2.220 179.782 177.584 -0.037 0.000 1.181 9 A CA 1.753 53.777 52.037 -0.022 0.000 0.620 9 A CB -0.871 18.123 19.000 -0.010 0.000 0.819 9 A HN 0.372 nan 8.150 nan 0.000 0.442 10 V N -0.039 119.820 119.914 -0.092 0.000 2.307 10 V HA -0.257 3.816 4.120 -0.078 0.000 0.245 10 V C 2.624 178.642 176.094 -0.128 0.000 1.045 10 V CA 2.222 64.408 62.300 -0.190 0.000 1.024 10 V CB -0.842 30.699 31.823 -0.471 0.000 0.651 10 V HN 0.517 nan 8.190 nan 0.000 0.449 11 R N 0.192 120.630 120.500 -0.103 0.000 2.081 11 R HA -0.126 4.167 4.340 -0.078 0.000 0.235 11 R C 2.452 178.762 176.300 0.015 0.000 1.131 11 R CA 1.528 57.612 56.100 -0.027 0.000 0.960 11 R CB -0.633 29.651 30.300 -0.028 0.000 0.856 11 R HN 0.538 nan 8.270 nan 0.000 0.436 12 A N 1.163 123.978 122.820 -0.008 0.000 1.877 12 A HA -0.161 4.112 4.320 -0.078 0.000 0.216 12 A C 2.089 179.666 177.584 -0.013 0.000 1.186 12 A CA 1.131 53.162 52.037 -0.009 0.000 0.620 12 A CB -0.500 18.493 19.000 -0.012 0.000 0.822 12 A HN 0.249 nan 8.150 nan 0.000 0.443 13 L N -1.116 120.110 121.223 0.005 0.000 2.017 13 L HA -0.129 4.164 4.340 -0.078 0.000 0.208 13 L C 2.292 179.147 176.870 -0.025 0.000 1.073 13 L CA 1.976 56.815 54.840 -0.002 0.000 0.745 13 L CB -0.663 41.432 42.059 0.060 0.000 0.894 13 L HN 0.673 nan 8.230 nan 0.000 0.432 14 W N -0.331 120.871 121.300 -0.164 0.000 2.342 14 W HA -0.262 4.360 4.660 -0.063 0.000 0.297 14 W C 2.649 179.082 176.519 -0.144 0.000 1.213 14 W CA 1.575 58.820 57.345 -0.166 0.000 1.251 14 W CB -0.251 29.109 29.460 -0.167 0.000 1.136 14 W HN 0.436 nan 8.180 nan 0.000 0.526 15 S N 0.676 116.335 115.700 -0.069 0.000 2.374 15 S HA -0.239 4.184 4.470 -0.078 0.000 0.227 15 S C 1.760 176.225 174.600 -0.225 0.000 1.037 15 S CA 1.944 60.065 58.200 -0.133 0.000 1.024 15 S CB -0.209 62.960 63.200 -0.052 0.000 0.861 15 S HN 0.317 nan 8.310 nan 0.000 0.456 16 K N 0.415 120.672 120.400 -0.239 0.000 2.137 16 K HA 0.182 4.455 4.320 -0.078 0.000 0.202 16 K C 1.950 178.276 176.600 -0.457 0.000 1.052 16 K CA 1.407 57.533 56.287 -0.269 0.000 0.961 16 K CB -0.127 32.244 32.500 -0.215 0.000 0.741 16 K HN 0.694 nan 8.250 nan 0.000 0.452 17 I N -3.747 116.427 120.570 -0.659 0.000 4.018 17 I HA 0.275 4.398 4.170 -0.078 0.000 0.337 17 I C 1.588 177.173 176.117 -0.887 0.000 1.327 17 I CA 0.039 60.751 61.300 -0.980 0.000 1.100 17 I CB 0.338 37.587 38.000 -1.251 0.000 1.025 17 I HN -0.071 nan 8.210 nan 0.000 0.396 18 G N 2.224 110.357 108.800 -1.113 0.000 2.448 18 G HA2 -0.192 3.721 3.960 -0.078 0.000 0.219 18 G HA3 -0.192 3.721 3.960 -0.078 0.000 0.219 18 G C 1.533 176.014 174.900 -0.698 0.000 1.127 18 G CA 0.561 44.739 45.100 -1.537 0.000 0.766 18 G HN 0.428 nan 8.290 nan 0.000 0.552 19 K N 0.519 120.656 120.400 -0.439 0.000 2.211 19 K HA -0.006 4.267 4.320 -0.078 0.000 0.204 19 K C 1.887 178.409 176.600 -0.130 0.000 1.047 19 K CA 1.158 57.319 56.287 -0.211 0.000 0.935 19 K CB 0.014 32.425 32.500 -0.147 0.000 0.728 19 K HN 0.182 nan 8.250 nan 0.000 0.452 20 S N 0.079 115.698 115.700 -0.135 0.000 2.582 20 S HA 0.229 4.652 4.470 -0.078 0.000 0.234 20 S C 1.386 175.983 174.600 -0.004 0.000 0.961 20 S CA 0.017 58.218 58.200 0.000 0.000 0.953 20 S CB 0.550 63.871 63.200 0.201 0.000 0.800 20 S HN 0.351 nan 8.310 nan 0.000 0.471 21 A N 2.311 125.092 122.820 -0.066 0.000 1.917 21 A HA -0.211 4.062 4.320 -0.078 0.000 0.219 21 A C 1.788 179.426 177.584 0.090 0.000 1.182 21 A CA 1.925 54.006 52.037 0.073 0.000 0.633 21 A CB -0.503 18.605 19.000 0.180 0.000 0.819 21 A HN 0.367 nan 8.150 nan 0.000 0.448 22 D N -0.026 120.407 120.400 0.054 0.000 2.097 22 D HA -0.063 4.530 4.640 -0.078 0.000 0.195 22 D C 2.224 178.547 176.300 0.038 0.000 0.989 22 D CA 1.653 55.681 54.000 0.046 0.000 0.827 22 D CB -0.519 40.298 40.800 0.028 0.000 0.966 22 D HN 0.452 nan 8.370 nan 0.000 0.456 23 A N 0.477 123.316 122.820 0.032 0.000 1.930 23 A HA -0.099 4.174 4.320 -0.078 0.000 0.217 23 A C 2.363 179.966 177.584 0.033 0.000 1.175 23 A CA 0.716 52.767 52.037 0.022 0.000 0.627 23 A CB -0.654 18.351 19.000 0.009 0.000 0.815 23 A HN 0.186 nan 8.150 nan 0.000 0.443 24 I N -0.229 120.378 120.570 0.061 0.000 2.226 24 I HA -0.223 3.900 4.170 -0.078 0.000 0.245 24 I C 2.700 178.852 176.117 0.058 0.000 1.100 24 I CA 1.218 62.562 61.300 0.072 0.000 1.374 24 I CB -0.576 37.497 38.000 0.121 0.000 1.057 24 I HN 0.391 nan 8.210 nan 0.000 0.413 25 G N 0.420 109.258 108.800 0.064 0.000 2.418 25 G HA2 -0.316 3.597 3.960 -0.078 0.000 0.217 25 G HA3 -0.316 3.597 3.960 -0.078 0.000 0.217 25 G C 1.423 176.345 174.900 0.036 0.000 1.158 25 G CA 1.040 46.168 45.100 0.047 0.000 0.771 25 G HN 0.484 nan 8.290 nan 0.000 0.545 26 N N 0.250 118.969 118.700 0.031 0.000 2.084 26 N HA -0.171 4.522 4.740 -0.078 0.000 0.190 26 N C 1.842 177.366 175.510 0.024 0.000 1.030 26 N CA 1.451 54.517 53.050 0.026 0.000 0.849 26 N CB -0.199 38.297 38.487 0.015 0.000 1.012 26 N HN 0.143 nan 8.380 nan 0.000 0.423 27 D N 0.408 120.819 120.400 0.018 0.000 2.097 27 D HA -0.063 4.530 4.640 -0.078 0.000 0.195 27 D C 1.867 178.181 176.300 0.022 0.000 0.989 27 D CA 1.250 55.257 54.000 0.012 0.000 0.827 27 D CB -0.287 40.511 40.800 -0.003 0.000 0.966 27 D HN 0.418 nan 8.370 nan 0.000 0.456 28 A N 0.369 123.205 122.820 0.027 0.000 1.877 28 A HA -0.087 4.186 4.320 -0.078 0.000 0.216 28 A C 2.576 180.195 177.584 0.057 0.000 1.186 28 A CA 1.002 53.060 52.037 0.035 0.000 0.620 28 A CB -0.823 18.195 19.000 0.031 0.000 0.822 28 A HN 0.338 nan 8.150 nan 0.000 0.443 29 L N -0.388 120.870 121.223 0.058 0.000 2.141 29 L HA -0.138 4.155 4.340 -0.078 0.000 0.209 29 L C 2.814 179.716 176.870 0.054 0.000 1.094 29 L CA 1.271 56.151 54.840 0.066 0.000 0.763 29 L CB -0.335 41.768 42.059 0.073 0.000 0.908 29 L HN 0.331 nan 8.230 nan 0.000 0.437 30 S N -0.283 115.445 115.700 0.046 0.000 2.368 30 S HA -0.163 4.260 4.470 -0.078 0.000 0.225 30 S C 2.012 176.649 174.600 0.061 0.000 1.030 30 S CA 1.130 59.355 58.200 0.043 0.000 0.999 30 S CB -0.189 63.029 63.200 0.029 0.000 0.844 30 S HN 0.369 nan 8.310 nan 0.000 0.459 31 R N 0.797 121.339 120.500 0.069 0.000 2.091 31 R HA -0.065 4.228 4.340 -0.078 0.000 0.238 31 R C 2.499 178.909 176.300 0.183 0.000 1.136 31 R CA 1.647 57.808 56.100 0.102 0.000 0.959 31 R CB -0.410 29.946 30.300 0.094 0.000 0.856 31 R HN 0.407 nan 8.270 nan 0.000 0.437 32 M N 1.139 120.853 119.600 0.190 0.000 2.080 32 M HA -0.161 4.272 4.480 -0.078 0.000 0.260 32 M C 2.219 178.681 176.300 0.269 0.000 1.068 32 M CA 1.843 57.306 55.300 0.273 0.000 1.109 32 M CB -0.118 32.583 32.600 0.168 0.000 1.342 32 M HN 0.240 nan 8.290 nan 0.000 0.405 33 I N -2.708 117.955 120.570 0.155 0.000 2.617 33 I HA -0.083 4.040 4.170 -0.078 0.000 0.256 33 I C 1.761 177.943 176.117 0.108 0.000 1.167 33 I CA 0.598 61.976 61.300 0.130 0.000 1.469 33 I CB -0.602 37.435 38.000 0.061 0.000 1.098 33 I HN 0.080 nan 8.210 nan 0.000 0.436 34 V N 1.311 121.277 119.914 0.087 0.000 2.346 34 V HA -0.128 3.945 4.120 -0.078 0.000 0.244 34 V C 2.524 178.626 176.094 0.013 0.000 1.037 34 V CA 1.528 63.856 62.300 0.047 0.000 1.029 34 V CB 0.086 31.929 31.823 0.033 0.000 0.663 34 V HN 0.357 nan 8.190 nan 0.000 0.454 35 V N -1.775 118.141 119.914 0.003 0.000 2.878 35 V HA 0.006 4.079 4.120 -0.078 0.000 0.250 35 V C 0.621 176.477 176.094 -0.397 0.000 1.075 35 V CA 0.932 63.104 62.300 -0.214 0.000 1.096 35 V CB -0.436 31.227 31.823 -0.267 0.000 0.724 35 V HN 0.613 nan 8.190 nan 0.000 0.467 36 Y N 0.304 120.646 120.300 0.070 0.000 2.562 36 Y HA 0.370 4.879 4.550 -0.069 0.000 0.363 36 Y C -1.720 174.225 175.900 0.075 0.000 0.991 36 Y CA -2.204 55.939 58.100 0.072 0.000 1.121 36 Y CB 0.647 39.158 38.460 0.086 0.000 1.159 36 Y HN 0.133 nan 8.280 nan 0.000 0.651 37 P HA -0.239 nan 4.420 nan 0.000 0.221 37 P C 1.281 178.653 177.300 0.120 0.000 1.145 37 P CA 1.346 64.514 63.100 0.114 0.000 0.795 37 P CB 0.398 32.134 31.700 0.062 0.000 0.775 38 Q N 0.693 120.568 119.800 0.124 0.000 2.297 38 Q HA -0.136 4.157 4.340 -0.078 0.000 0.208 38 Q C 1.515 177.590 176.000 0.126 0.000 0.981 38 Q CA 2.303 58.164 55.803 0.097 0.000 0.876 38 Q CB -2.191 26.600 28.738 0.089 0.000 0.921 38 Q HN 0.339 nan 8.270 nan 0.000 0.446 39 T N -1.503 113.175 114.554 0.207 0.000 3.051 39 T HA 0.001 4.304 4.350 -0.078 0.000 0.269 39 T C 1.525 176.440 174.700 0.358 0.000 1.127 39 T CA 0.790 63.072 62.100 0.302 0.000 1.107 39 T CB -0.067 68.988 68.868 0.313 0.000 0.898 39 T HN 0.340 nan 8.240 nan 0.000 0.517 40 K N 1.297 121.843 120.400 0.244 0.000 2.442 40 K HA -0.059 4.214 4.320 -0.078 0.000 0.198 40 K C 2.556 179.221 176.600 0.108 0.000 1.042 40 K CA 1.434 57.872 56.287 0.252 0.000 0.958 40 K CB -0.419 32.164 32.500 0.139 0.000 0.766 40 K HN 0.708 nan 8.250 nan 0.000 0.474 41 T N -1.328 113.199 114.554 -0.045 0.000 2.803 41 T HA -0.199 4.104 4.350 -0.078 0.000 0.269 41 T C 1.610 176.059 174.700 -0.417 0.000 1.052 41 T CA 1.084 63.027 62.100 -0.262 0.000 1.136 41 T CB -0.450 68.182 68.868 -0.393 0.000 0.864 41 T HN 0.185 nan 8.240 nan 0.000 0.467 42 Y N 0.293 120.420 120.300 -0.289 0.000 2.583 42 Y HA 0.338 4.845 4.550 -0.072 0.000 0.293 42 Y C 0.992 176.334 175.900 -0.929 0.000 1.157 42 Y CA -0.447 57.295 58.100 -0.598 0.000 1.315 42 Y CB -0.324 37.667 38.460 -0.782 0.000 1.021 42 Y HN 0.266 nan 8.280 nan 0.000 0.536 43 F N -1.871 117.896 119.950 -0.305 0.000 2.698 43 F HA 0.145 4.623 4.527 -0.082 0.000 0.304 43 F C 1.923 177.237 175.800 -0.810 0.000 1.108 43 F CA -0.201 57.217 58.000 -0.969 0.000 1.263 43 F CB -0.295 38.207 39.000 -0.831 0.000 1.013 43 F HN -0.078 nan 8.300 nan 0.000 0.532 44 S N -0.895 114.648 115.700 -0.262 0.000 2.465 44 S HA -0.259 4.164 4.470 -0.078 0.000 0.241 44 S C 1.544 176.112 174.600 -0.054 0.000 1.000 44 S CA 1.592 59.730 58.200 -0.102 0.000 0.964 44 S CB -1.168 62.002 63.200 -0.049 0.000 0.763 44 S HN 0.694 nan 8.310 nan 0.000 0.512 45 H N -1.796 117.179 119.070 -0.158 0.000 2.495 45 H HA 0.200 4.709 4.556 -0.080 0.000 0.287 45 H C 0.080 175.468 175.328 0.100 0.000 1.033 45 H CA 0.130 56.138 56.048 -0.068 0.000 1.307 45 H CB -0.248 29.432 29.762 -0.137 0.000 1.401 45 H HN 0.383 nan 8.280 nan 0.000 0.555 46 W N 2.525 123.671 121.300 -0.256 0.000 2.438 46 W HA 0.250 4.863 4.660 -0.079 0.000 0.324 46 W C -1.688 174.804 176.519 -0.045 0.000 1.119 46 W CA -3.242 53.966 57.345 -0.229 0.000 1.221 46 W CB 0.669 29.882 29.460 -0.412 0.000 1.253 46 W HN 0.052 nan 8.180 nan 0.000 0.555 47 P HA -0.040 nan 4.420 nan 0.000 0.245 47 P C -0.008 177.395 177.300 0.171 0.000 1.206 47 P CA 0.960 64.170 63.100 0.184 0.000 0.781 47 P CB 0.419 32.211 31.700 0.153 0.000 0.994 48 D N -0.189 120.350 120.400 0.232 0.000 2.739 48 D HA 0.102 4.695 4.640 -0.078 0.000 0.335 48 D C -0.223 176.188 176.300 0.186 0.000 1.216 48 D CA -0.838 53.257 54.000 0.159 0.000 0.808 48 D CB -0.038 40.825 40.800 0.106 0.000 1.121 48 D HN -0.159 nan 8.370 nan 0.000 0.499 49 V N 1.156 121.179 119.914 0.182 0.000 2.056 49 V HA 0.309 4.382 4.120 -0.078 0.000 0.267 49 V C 0.466 176.621 176.094 0.101 0.000 1.535 49 V CA 0.069 62.474 62.300 0.174 0.000 1.475 49 V CB -0.712 31.206 31.823 0.157 0.000 1.441 49 V HN 0.594 nan 8.190 nan 0.000 0.500 50 T N 0.487 115.091 114.554 0.084 0.000 2.903 50 T HA 0.597 4.900 4.350 -0.078 0.000 0.299 50 T C -3.198 171.525 174.700 0.039 0.000 1.093 50 T CA -2.312 59.819 62.100 0.053 0.000 1.002 50 T CB 2.708 71.602 68.868 0.043 0.000 1.127 50 T HN 0.156 nan 8.240 nan 0.000 0.488 51 P HA 0.268 nan 4.420 nan 0.000 0.268 51 P C 1.118 178.425 177.300 0.012 0.000 1.204 51 P CA 0.911 64.024 63.100 0.022 0.000 0.768 51 P CB 0.340 32.053 31.700 0.021 0.000 0.842 52 G N 2.078 110.883 108.800 0.008 0.000 2.166 52 G HA2 -0.285 3.628 3.960 -0.078 0.000 0.260 52 G HA3 -0.285 3.628 3.960 -0.078 0.000 0.260 52 G C 0.435 175.326 174.900 -0.016 0.000 0.986 52 G CA 0.508 45.605 45.100 -0.004 0.000 0.683 52 G HN 0.908 nan 8.290 nan 0.000 0.527 53 S N 0.024 115.716 115.700 -0.014 0.000 2.572 53 S HA 0.407 4.830 4.470 -0.078 0.000 0.267 53 S C -0.372 174.178 174.600 -0.083 0.000 1.361 53 S CA -0.099 58.079 58.200 -0.037 0.000 1.009 53 S CB 1.342 64.534 63.200 -0.012 0.000 0.888 53 S HN 0.036 nan 8.310 nan 0.000 0.553 54 P HA -0.136 nan 4.420 nan 0.000 0.216 54 P C 1.028 178.170 177.300 -0.264 0.000 1.154 54 P CA 1.747 64.726 63.100 -0.202 0.000 0.865 54 P CB -0.125 31.409 31.700 -0.276 0.000 0.789 55 H N -1.842 116.996 119.070 -0.387 0.000 2.363 55 H HA -0.034 4.475 4.556 -0.078 0.000 0.301 55 H C 1.895 176.881 175.328 -0.570 0.000 1.074 55 H CA 0.589 56.173 56.048 -0.772 0.000 1.354 55 H CB -0.185 28.703 29.762 -1.457 0.000 1.397 55 H HN -0.010 nan 8.280 nan 0.000 0.516 56 I N 1.015 121.494 120.570 -0.152 0.000 2.252 56 I HA -0.225 3.898 4.170 -0.078 0.000 0.245 56 I C 2.361 178.506 176.117 0.047 0.000 1.102 56 I CA 1.257 62.575 61.300 0.030 0.000 1.385 56 I CB -0.710 37.315 38.000 0.042 0.000 1.064 56 I HN 0.265 nan 8.210 nan 0.000 0.414 57 K N 1.356 121.750 120.400 -0.010 0.000 2.032 57 K HA -0.184 4.089 4.320 -0.078 0.000 0.209 57 K C 2.174 178.785 176.600 0.018 0.000 1.048 57 K CA 1.865 58.152 56.287 -0.001 0.000 0.927 57 K CB -0.038 32.446 32.500 -0.027 0.000 0.712 57 K HN 0.230 nan 8.250 nan 0.000 0.441 58 A N 0.134 122.955 122.820 0.002 0.000 1.930 58 A HA -0.177 4.096 4.320 -0.078 0.000 0.217 58 A C 1.950 179.613 177.584 0.132 0.000 1.175 58 A CA 1.725 53.784 52.037 0.037 0.000 0.627 58 A CB -0.834 18.167 19.000 0.002 0.000 0.815 58 A HN 0.568 nan 8.150 nan 0.000 0.443 59 H N -0.027 119.087 119.070 0.073 0.000 2.353 59 H HA -0.028 4.480 4.556 -0.079 0.000 0.300 59 H C 2.186 177.609 175.328 0.159 0.000 1.090 59 H CA 1.635 57.800 56.048 0.194 0.000 1.327 59 H CB -0.658 29.326 29.762 0.372 0.000 1.383 59 H HN 0.330 nan 8.280 nan 0.000 0.508 60 G N 0.628 109.452 108.800 0.040 0.000 2.469 60 G HA2 -0.305 3.608 3.960 -0.078 0.000 0.219 60 G HA3 -0.305 3.608 3.960 -0.078 0.000 0.219 60 G C 1.638 176.532 174.900 -0.011 0.000 1.150 60 G CA 0.995 46.088 45.100 -0.012 0.000 0.763 60 G HN 0.423 nan 8.290 nan 0.000 0.561 61 K N 0.359 120.770 120.400 0.019 0.000 2.057 61 K HA -0.047 4.226 4.320 -0.078 0.000 0.207 61 K C 2.551 179.170 176.600 0.030 0.000 1.049 61 K CA 1.156 57.465 56.287 0.036 0.000 0.931 61 K CB -0.133 32.392 32.500 0.043 0.000 0.714 61 K HN 0.238 nan 8.250 nan 0.000 0.440 62 K N 0.646 121.051 120.400 0.010 0.000 2.031 62 K HA -0.064 4.209 4.320 -0.078 0.000 0.205 62 K C 2.187 178.772 176.600 -0.025 0.000 1.049 62 K CA 1.010 57.308 56.287 0.019 0.000 0.939 62 K CB -0.167 32.383 32.500 0.084 0.000 0.717 62 K HN -0.068 nan 8.250 nan 0.000 0.438 63 V N 1.765 121.597 119.914 -0.137 0.000 2.287 63 V HA -0.267 3.806 4.120 -0.078 0.000 0.248 63 V C 2.341 178.418 176.094 -0.028 0.000 1.053 63 V CA 1.576 63.816 62.300 -0.099 0.000 1.027 63 V CB -0.340 31.397 31.823 -0.143 0.000 0.646 63 V HN 0.347 nan 8.190 nan 0.000 0.447 64 M N 0.208 119.816 119.600 0.013 0.000 2.319 64 M HA 0.011 4.444 4.480 -0.078 0.000 0.265 64 M C 2.305 178.661 176.300 0.093 0.000 1.068 64 M CA 1.564 56.913 55.300 0.081 0.000 1.118 64 M CB -1.822 30.872 32.600 0.157 0.000 1.395 64 M HN 0.438 nan 8.290 nan 0.000 0.435 65 G N 0.381 109.225 108.800 0.073 0.000 2.469 65 G HA2 -0.185 3.728 3.960 -0.078 0.000 0.219 65 G HA3 -0.185 3.728 3.960 -0.078 0.000 0.219 65 G C 1.588 176.498 174.900 0.016 0.000 1.150 65 G CA 1.156 46.297 45.100 0.067 0.000 0.763 65 G HN 0.534 nan 8.290 nan 0.000 0.561 66 G N 0.927 109.722 108.800 -0.008 0.000 2.422 66 G HA2 -0.154 3.759 3.960 -0.078 0.000 0.218 66 G HA3 -0.154 3.759 3.960 -0.078 0.000 0.218 66 G C 1.661 176.497 174.900 -0.106 0.000 1.146 66 G CA 0.849 45.919 45.100 -0.050 0.000 0.769 66 G HN 0.341 nan 8.290 nan 0.000 0.547 67 I N 1.787 122.282 120.570 -0.125 0.000 2.252 67 I HA -0.117 4.006 4.170 -0.078 0.000 0.245 67 I C 3.255 179.140 176.117 -0.385 0.000 1.102 67 I CA 1.228 62.397 61.300 -0.219 0.000 1.385 67 I CB -1.268 36.603 38.000 -0.215 0.000 1.064 67 I HN 0.262 nan 8.210 nan 0.000 0.414 68 A N 0.939 123.556 122.820 -0.339 0.000 1.940 68 A HA -0.223 4.050 4.320 -0.078 0.000 0.219 68 A C 2.327 179.803 177.584 -0.180 0.000 1.176 68 A CA 1.512 53.353 52.037 -0.327 0.000 0.631 68 A CB -0.869 18.225 19.000 0.155 0.000 0.814 68 A HN 0.396 nan 8.150 nan 0.000 0.446 69 L N -0.235 120.933 121.223 -0.091 0.000 2.046 69 L HA -0.056 4.237 4.340 -0.078 0.000 0.208 69 L C 2.621 179.454 176.870 -0.063 0.000 1.077 69 L CA 2.224 57.031 54.840 -0.055 0.000 0.747 69 L CB -0.783 41.254 42.059 -0.037 0.000 0.896 69 L HN 0.326 nan 8.230 nan 0.000 0.432 70 A N -1.029 121.744 122.820 -0.078 0.000 1.940 70 A HA -0.152 4.121 4.320 -0.078 0.000 0.219 70 A C 2.247 179.906 177.584 0.126 0.000 1.176 70 A CA 1.982 54.017 52.037 -0.003 0.000 0.631 70 A CB -1.132 17.817 19.000 -0.085 0.000 0.814 70 A HN 0.333 nan 8.150 nan 0.000 0.446 71 V N 0.918 120.817 119.914 -0.025 0.000 2.343 71 V HA -0.253 3.820 4.120 -0.078 0.000 0.247 71 V C 2.985 179.023 176.094 -0.094 0.000 1.051 71 V CA 2.373 64.552 62.300 -0.201 0.000 1.036 71 V CB -1.009 30.470 31.823 -0.573 0.000 0.654 71 V HN 0.832 nan 8.190 nan 0.000 0.451 72 S N -0.301 115.356 115.700 -0.072 0.000 2.423 72 S HA -0.128 4.295 4.470 -0.078 0.000 0.231 72 S C 1.512 176.107 174.600 -0.009 0.000 1.014 72 S CA 0.839 59.025 58.200 -0.024 0.000 0.965 72 S CB -0.214 62.982 63.200 -0.006 0.000 0.785 72 S HN 0.494 nan 8.310 nan 0.000 0.495 73 K N 0.958 121.356 120.400 -0.003 0.000 2.570 73 K HA 0.406 4.679 4.320 -0.078 0.000 0.210 73 K C 1.064 177.679 176.600 0.024 0.000 1.048 73 K CA -0.186 56.103 56.287 0.003 0.000 1.167 73 K CB -0.428 32.065 32.500 -0.012 0.000 0.892 73 K HN 0.490 nan 8.250 nan 0.000 0.480 74 I N 1.091 121.689 120.570 0.047 0.000 2.567 74 I HA -0.233 3.890 4.170 -0.078 0.000 0.257 74 I C 0.744 176.894 176.117 0.054 0.000 1.184 74 I CA 1.367 62.725 61.300 0.097 0.000 1.451 74 I CB 0.324 38.370 38.000 0.078 0.000 1.089 74 I HN 0.100 nan 8.210 nan 0.000 0.441 75 D N 0.405 120.820 120.400 0.025 0.000 2.347 75 D HA -0.077 4.516 4.640 -0.078 0.000 0.215 75 D C 0.156 176.461 176.300 0.009 0.000 0.976 75 D CA 0.846 54.856 54.000 0.016 0.000 0.884 75 D CB 0.062 40.867 40.800 0.008 0.000 0.915 75 D HN 0.344 nan 8.370 nan 0.000 0.526 76 D N 0.014 120.416 120.400 0.004 0.000 2.584 76 D HA 0.081 4.674 4.640 -0.078 0.000 0.238 76 D C 1.004 177.292 176.300 -0.020 0.000 1.302 76 D CA -0.253 53.742 54.000 -0.007 0.000 0.884 76 D CB 0.107 40.903 40.800 -0.007 0.000 1.456 76 D HN -0.127 nan 8.370 nan 0.000 0.528 77 L N 1.692 122.896 121.223 -0.032 0.000 2.083 77 L HA -0.068 4.225 4.340 -0.078 0.000 0.209 77 L C 2.500 179.325 176.870 -0.075 0.000 1.083 77 L CA 0.900 55.700 54.840 -0.067 0.000 0.752 77 L CB -0.128 41.863 42.059 -0.112 0.000 0.899 77 L HN 0.304 nan 8.230 nan 0.000 0.433 78 K N -0.107 120.258 120.400 -0.058 0.000 2.009 78 K HA -0.198 4.075 4.320 -0.078 0.000 0.210 78 K C 1.983 178.559 176.600 -0.041 0.000 1.049 78 K CA 2.143 58.399 56.287 -0.051 0.000 0.929 78 K CB -0.099 32.381 32.500 -0.033 0.000 0.714 78 K HN 0.201 nan 8.250 nan 0.000 0.440 79 T N -0.161 114.375 114.554 -0.030 0.000 2.812 79 T HA -0.051 4.252 4.350 -0.078 0.000 0.264 79 T C 1.777 176.460 174.700 -0.028 0.000 1.042 79 T CA 1.202 63.289 62.100 -0.022 0.000 1.140 79 T CB -0.460 68.400 68.868 -0.014 0.000 0.870 79 T HN 0.536 nan 8.240 nan 0.000 0.445 80 G N 1.347 110.128 108.800 -0.033 0.000 2.442 80 G HA2 -0.106 3.807 3.960 -0.078 0.000 0.219 80 G HA3 -0.106 3.807 3.960 -0.078 0.000 0.219 80 G C 1.140 176.012 174.900 -0.047 0.000 1.141 80 G CA 0.503 45.582 45.100 -0.035 0.000 0.763 80 G HN 0.490 nan 8.290 nan 0.000 0.554 81 L N 0.239 121.421 121.223 -0.068 0.000 2.818 81 L HA 0.366 4.659 4.340 -0.078 0.000 0.243 81 L C 2.248 179.074 176.870 -0.072 0.000 1.185 81 L CA -0.302 54.486 54.840 -0.086 0.000 0.988 81 L CB 0.074 42.047 42.059 -0.143 0.000 1.292 81 L HN 0.225 nan 8.230 nan 0.000 0.519 82 M N 0.758 120.327 119.600 -0.052 0.000 2.082 82 M HA -0.277 4.156 4.480 -0.078 0.000 0.258 82 M C 1.880 178.148 176.300 -0.054 0.000 1.069 82 M CA 2.240 57.511 55.300 -0.048 0.000 1.102 82 M CB 0.097 32.681 32.600 -0.028 0.000 1.336 82 M HN 0.303 nan 8.290 nan 0.000 0.404 83 E N 0.373 120.552 120.200 -0.035 0.000 2.077 83 E HA -0.206 4.097 4.350 -0.078 0.000 0.193 83 E C 2.024 178.608 176.600 -0.026 0.000 0.989 83 E CA 1.574 57.957 56.400 -0.029 0.000 0.800 83 E CB -0.416 29.279 29.700 -0.007 0.000 0.746 83 E HN 0.549 nan 8.360 nan 0.000 0.452 84 L N 0.727 121.946 121.223 -0.006 0.000 2.093 84 L HA -0.171 4.123 4.340 -0.078 0.000 0.208 84 L C 2.662 179.592 176.870 0.100 0.000 1.085 84 L CA 0.889 55.770 54.840 0.068 0.000 0.755 84 L CB -0.329 41.740 42.059 0.016 0.000 0.904 84 L HN 0.173 nan 8.230 nan 0.000 0.435 85 S N -0.091 115.590 115.700 -0.033 0.000 2.359 85 S HA -0.231 4.192 4.470 -0.078 0.000 0.224 85 S C 1.799 176.267 174.600 -0.219 0.000 1.035 85 S CA 1.666 59.831 58.200 -0.058 0.000 1.018 85 S CB -0.070 63.088 63.200 -0.070 0.000 0.876 85 S HN 0.440 nan 8.310 nan 0.000 0.448 86 E N 0.443 120.457 120.200 -0.311 0.000 2.077 86 E HA -0.227 4.076 4.350 -0.078 0.000 0.193 86 E C 2.317 178.634 176.600 -0.472 0.000 0.989 86 E CA 1.400 57.408 56.400 -0.654 0.000 0.800 86 E CB -0.217 29.265 29.700 -0.364 0.000 0.746 86 E HN 0.653 nan 8.360 nan 0.000 0.452 87 Q N 0.006 119.694 119.800 -0.187 0.000 2.050 87 Q HA -0.210 4.083 4.340 -0.078 0.000 0.202 87 Q C 1.740 177.615 176.000 -0.208 0.000 0.980 87 Q CA 1.575 57.288 55.803 -0.150 0.000 0.840 87 Q CB -0.005 28.671 28.738 -0.103 0.000 0.898 87 Q HN 0.406 nan 8.270 nan 0.000 0.424 88 H N -0.541 118.449 119.070 -0.133 0.000 2.389 88 H HA 0.034 4.551 4.556 -0.064 0.000 0.299 88 H C 1.811 176.951 175.328 -0.315 0.000 1.081 88 H CA 1.416 57.431 56.048 -0.055 0.000 1.345 88 H CB -0.050 29.843 29.762 0.218 0.000 1.393 88 H HN 0.430 nan 8.280 nan 0.000 0.520 89 A N 0.171 122.619 122.820 -0.619 0.000 1.854 89 A HA -0.137 4.136 4.320 -0.078 0.000 0.214 89 A C 1.429 178.811 177.584 -0.337 0.000 1.192 89 A CA 1.412 52.801 52.037 -1.080 0.000 0.611 89 A CB -0.453 17.872 19.000 -1.124 0.000 0.832 89 A HN 0.366 nan 8.150 nan 0.000 0.442 90 Y N -1.058 119.094 120.300 -0.245 0.000 2.479 90 Y HA 0.196 4.702 4.550 -0.073 0.000 0.283 90 Y C 2.200 178.028 175.900 -0.121 0.000 1.109 90 Y CA 0.998 59.007 58.100 -0.152 0.000 1.239 90 Y CB -0.322 38.072 38.460 -0.110 0.000 1.108 90 Y HN 0.323 nan 8.280 nan 0.000 0.548 91 K N 0.601 121.007 120.400 0.009 0.000 2.172 91 K HA 0.177 4.450 4.320 -0.078 0.000 0.203 91 K C 1.575 178.126 176.600 -0.083 0.000 1.040 91 K CA 1.053 57.315 56.287 -0.041 0.000 0.974 91 K CB -0.495 31.967 32.500 -0.063 0.000 0.857 91 K HN 0.199 nan 8.250 nan 0.000 0.464 92 L N 0.432 121.582 121.223 -0.121 0.000 2.307 92 L HA 0.206 4.499 4.340 -0.078 0.000 0.211 92 L C 0.148 177.008 176.870 -0.017 0.000 1.099 92 L CA -0.051 54.719 54.840 -0.117 0.000 0.816 92 L CB -0.083 41.844 42.059 -0.219 0.000 0.952 92 L HN 0.137 nan 8.230 nan 0.000 0.455 93 R N 0.346 120.840 120.500 -0.009 0.000 3.333 93 R HA -0.132 4.161 4.340 -0.078 0.000 0.256 93 R C -0.599 175.806 176.300 0.175 0.000 1.010 93 R CA 0.139 56.290 56.100 0.085 0.000 0.680 93 R CB -2.605 27.747 30.300 0.086 0.000 1.102 93 R HN 0.122 nan 8.270 nan 0.000 0.440 94 V N 1.698 121.652 119.914 0.068 0.000 2.470 94 V HA 0.009 4.082 4.120 -0.078 0.000 0.276 94 V C 1.127 177.134 176.094 -0.145 0.000 1.040 94 V CA -0.375 61.744 62.300 -0.302 0.000 1.008 94 V CB 1.352 32.914 31.823 -0.435 0.000 0.990 94 V HN 0.163 nan 8.190 nan 0.000 0.477 95 D N 8.817 129.140 120.400 -0.128 0.000 2.472 95 D HA 0.016 4.609 4.640 -0.078 0.000 0.248 95 D C -1.046 174.943 176.300 -0.519 0.000 1.174 95 D CA -1.505 52.389 54.000 -0.175 0.000 0.883 95 D CB 1.605 42.387 40.800 -0.031 0.000 1.149 95 D HN 0.306 nan 8.370 nan 0.000 0.488 96 P HA -0.133 nan 4.420 nan 0.000 0.228 96 P C 0.988 177.966 177.300 -0.536 0.000 1.151 96 P CA 0.654 63.253 63.100 -0.835 0.000 0.770 96 P CB 0.130 31.558 31.700 -0.453 0.000 0.786 97 A N 1.006 123.628 122.820 -0.330 0.000 1.978 97 A HA -0.206 4.067 4.320 -0.078 0.000 0.220 97 A C 2.161 179.620 177.584 -0.208 0.000 1.170 97 A CA 1.523 53.441 52.037 -0.197 0.000 0.636 97 A CB -1.232 17.696 19.000 -0.121 0.000 0.810 97 A HN 0.192 nan 8.150 nan 0.000 0.448 98 N N -0.911 117.593 118.700 -0.327 0.000 2.459 98 N HA -0.066 4.627 4.740 -0.078 0.000 0.181 98 N C 1.078 176.488 175.510 -0.167 0.000 1.046 98 N CA 0.914 53.817 53.050 -0.244 0.000 0.904 98 N CB -0.325 38.001 38.487 -0.268 0.000 0.964 98 N HN 0.470 nan 8.380 nan 0.000 0.444 99 F N 2.027 121.908 119.950 -0.115 0.000 2.171 99 F HA -0.045 4.429 4.527 -0.088 0.000 0.300 99 F C 2.216 177.956 175.800 -0.100 0.000 1.090 99 F CA 0.638 58.567 58.000 -0.118 0.000 1.293 99 F CB -0.525 38.382 39.000 -0.156 0.000 1.013 99 F HN -0.047 nan 8.300 nan 0.000 0.486 100 K N 0.265 120.701 120.400 0.059 0.000 2.103 100 K HA -0.152 4.121 4.320 -0.078 0.000 0.207 100 K C 2.094 178.681 176.600 -0.022 0.000 1.048 100 K CA 1.598 57.893 56.287 0.014 0.000 0.930 100 K CB -0.424 32.066 32.500 -0.017 0.000 0.716 100 K HN 0.267 nan 8.250 nan 0.000 0.444 101 I N 0.646 121.149 120.570 -0.113 0.000 2.233 101 I HA -0.244 3.879 4.170 -0.078 0.000 0.243 101 I C 2.279 178.308 176.117 -0.148 0.000 1.093 101 I CA 0.586 61.710 61.300 -0.293 0.000 1.380 101 I CB -0.143 37.545 38.000 -0.520 0.000 1.067 101 I HN 0.081 nan 8.210 nan 0.000 0.413 102 L N 1.100 122.301 121.223 -0.038 0.000 2.083 102 L HA -0.181 4.112 4.340 -0.078 0.000 0.209 102 L C 2.103 178.996 176.870 0.039 0.000 1.083 102 L CA 1.861 56.720 54.840 0.031 0.000 0.752 102 L CB -0.960 41.154 42.059 0.092 0.000 0.899 102 L HN 0.195 nan 8.230 nan 0.000 0.433 103 N N -0.926 117.804 118.700 0.049 0.000 2.120 103 N HA -0.248 4.445 4.740 -0.078 0.000 0.188 103 N C 1.917 177.476 175.510 0.082 0.000 1.024 103 N CA 1.581 54.663 53.050 0.054 0.000 0.852 103 N CB -0.443 38.077 38.487 0.056 0.000 1.003 103 N HN 0.586 nan 8.380 nan 0.000 0.424 104 H N 0.113 119.193 119.070 0.015 0.000 2.353 104 H HA 0.032 4.538 4.556 -0.084 0.000 0.300 104 H C 1.927 177.286 175.328 0.051 0.000 1.090 104 H CA 1.686 57.762 56.048 0.046 0.000 1.327 104 H CB -0.435 29.355 29.762 0.047 0.000 1.383 104 H HN 0.156 nan 8.280 nan 0.000 0.508 105 C N -0.066 119.207 119.300 -0.044 0.000 2.425 105 C HA -0.042 4.371 4.460 -0.078 0.000 0.277 105 C C 2.907 177.846 174.990 -0.085 0.000 1.280 105 C CA 0.865 59.843 59.018 -0.067 0.000 1.744 105 C CB -1.022 26.753 27.740 0.058 0.000 1.989 105 C HN 0.596 nan 8.230 nan 0.000 0.491 106 I N 0.718 121.260 120.570 -0.046 0.000 2.226 106 I HA -0.219 3.904 4.170 -0.078 0.000 0.245 106 I C 2.386 178.424 176.117 -0.131 0.000 1.100 106 I CA 1.524 62.796 61.300 -0.047 0.000 1.374 106 I CB -0.392 37.609 38.000 0.003 0.000 1.057 106 I HN 0.332 nan 8.210 nan 0.000 0.413 107 L N -0.249 120.880 121.223 -0.156 0.000 2.046 107 L HA -0.192 4.101 4.340 -0.078 0.000 0.208 107 L C 2.609 179.267 176.870 -0.354 0.000 1.077 107 L CA 1.014 55.686 54.840 -0.281 0.000 0.747 107 L CB -0.710 41.278 42.059 -0.119 0.000 0.896 107 L HN 0.102 nan 8.230 nan 0.000 0.432 108 V N -0.534 119.206 119.914 -0.291 0.000 2.343 108 V HA -0.235 3.838 4.120 -0.078 0.000 0.247 108 V C 2.469 178.457 176.094 -0.176 0.000 1.051 108 V CA 1.447 63.611 62.300 -0.227 0.000 1.036 108 V CB -0.180 31.502 31.823 -0.235 0.000 0.654 108 V HN 0.187 nan 8.190 nan 0.000 0.451 109 V N -0.138 119.685 119.914 -0.152 0.000 2.295 109 V HA -0.266 3.808 4.120 -0.078 0.000 0.246 109 V C 2.171 178.189 176.094 -0.127 0.000 1.049 109 V CA 2.282 64.520 62.300 -0.104 0.000 1.024 109 V CB -0.486 31.305 31.823 -0.054 0.000 0.648 109 V HN 0.444 nan 8.190 nan 0.000 0.447 110 I N -0.202 120.243 120.570 -0.208 0.000 2.315 110 I HA -0.217 3.906 4.170 -0.078 0.000 0.248 110 I C 2.679 178.639 176.117 -0.262 0.000 1.117 110 I CA 1.627 62.809 61.300 -0.197 0.000 1.404 110 I CB -0.364 37.381 38.000 -0.425 0.000 1.071 110 I HN 0.303 nan 8.210 nan 0.000 0.419 111 S N 0.276 115.743 115.700 -0.389 0.000 2.382 111 S HA -0.196 4.227 4.470 -0.078 0.000 0.228 111 S C 2.225 176.801 174.600 -0.041 0.000 1.027 111 S CA 2.179 60.314 58.200 -0.108 0.000 0.991 111 S CB -0.418 62.778 63.200 -0.006 0.000 0.823 111 S HN 0.642 nan 8.310 nan 0.000 0.469 112 T N -0.533 113.971 114.554 -0.084 0.000 2.821 112 T HA 0.040 4.343 4.350 -0.078 0.000 0.267 112 T C 1.772 176.383 174.700 -0.148 0.000 1.046 112 T CA 1.200 63.249 62.100 -0.085 0.000 1.139 112 T CB -0.332 68.488 68.868 -0.081 0.000 0.871 112 T HN 0.414 nan 8.240 nan 0.000 0.454 113 M N -0.499 118.964 119.600 -0.228 0.000 2.486 113 M HA 0.345 4.778 4.480 -0.078 0.000 0.264 113 M C -0.026 175.789 176.300 -0.809 0.000 1.125 113 M CA 0.746 55.715 55.300 -0.550 0.000 1.144 113 M CB 0.458 32.639 32.600 -0.698 0.000 1.353 113 M HN 0.183 nan 8.290 nan 0.000 0.466 114 F N -0.303 119.624 119.950 -0.039 0.000 2.566 114 F HA 0.297 4.778 4.527 -0.078 0.000 0.347 114 F C -1.812 174.021 175.800 0.056 0.000 1.515 114 F CA -1.626 56.373 58.000 -0.003 0.000 1.103 114 F CB 0.200 39.193 39.000 -0.012 0.000 1.385 114 F HN -0.108 nan 8.300 nan 0.000 0.560 115 P HA -0.182 nan 4.420 nan 0.000 0.218 115 P C 0.953 178.351 177.300 0.163 0.000 1.148 115 P CA 1.607 64.796 63.100 0.149 0.000 0.822 115 P CB 0.329 32.073 31.700 0.073 0.000 0.784 116 K N 0.015 120.499 120.400 0.141 0.000 2.116 116 K HA -0.087 4.186 4.320 -0.078 0.000 0.203 116 K C 2.129 178.809 176.600 0.133 0.000 1.052 116 K CA 1.174 57.530 56.287 0.116 0.000 0.952 116 K CB -0.273 32.280 32.500 0.088 0.000 0.729 116 K HN 0.102 nan 8.250 nan 0.000 0.446 117 E N 0.311 120.619 120.200 0.181 0.000 2.152 117 E HA -0.084 4.219 4.350 -0.078 0.000 0.192 117 E C 0.156 176.885 176.600 0.215 0.000 0.983 117 E CA 0.563 57.058 56.400 0.158 0.000 0.818 117 E CB 0.005 29.783 29.700 0.129 0.000 0.758 117 E HN 0.097 nan 8.360 nan 0.000 0.467 118 F N 2.773 122.774 119.950 0.085 0.000 2.640 118 F HA 0.116 4.591 4.527 -0.086 0.000 0.354 118 F C 0.269 176.119 175.800 0.083 0.000 1.213 118 F CA -0.720 57.324 58.000 0.074 0.000 1.314 118 F CB -0.848 38.195 39.000 0.072 0.000 1.679 118 F HN -0.187 nan 8.300 nan 0.000 0.622 119 T N 1.100 115.605 114.554 -0.081 0.000 2.748 119 T HA 0.164 4.467 4.350 -0.078 0.000 0.304 119 T C -1.556 173.020 174.700 -0.207 0.000 1.041 119 T CA -1.342 60.697 62.100 -0.100 0.000 1.033 119 T CB 0.921 69.762 68.868 -0.046 0.000 0.995 119 T HN 0.141 nan 8.240 nan 0.000 0.536 120 P HA -0.056 nan 4.420 nan 0.000 0.216 120 P C 1.214 178.434 177.300 -0.134 0.000 1.150 120 P CA 1.047 64.067 63.100 -0.133 0.000 0.837 120 P CB 0.032 31.679 31.700 -0.088 0.000 0.786 121 E N -0.497 119.646 120.200 -0.095 0.000 2.107 121 E HA -0.064 4.239 4.350 -0.078 0.000 0.191 121 E C 2.135 178.697 176.600 -0.063 0.000 0.982 121 E CA 1.227 57.587 56.400 -0.067 0.000 0.809 121 E CB -0.995 28.680 29.700 -0.041 0.000 0.756 121 E HN 0.125 nan 8.360 nan 0.000 0.459 122 A N 0.463 123.229 122.820 -0.089 0.000 1.902 122 A HA -0.265 4.008 4.320 -0.078 0.000 0.217 122 A C 2.043 179.585 177.584 -0.071 0.000 1.181 122 A CA 1.947 53.949 52.037 -0.059 0.000 0.623 122 A CB -0.854 18.131 19.000 -0.025 0.000 0.818 122 A HN 0.465 nan 8.150 nan 0.000 0.443 123 H N -1.346 117.441 119.070 -0.473 0.000 2.321 123 H HA -0.090 4.415 4.556 -0.085 0.000 0.300 123 H C 2.112 177.388 175.328 -0.086 0.000 1.087 123 H CA 1.428 57.222 56.048 -0.424 0.000 1.319 123 H CB 0.041 29.400 29.762 -0.672 0.000 1.379 123 H HN 0.228 nan 8.280 nan 0.000 0.501 124 V N -0.010 119.902 119.914 -0.004 0.000 2.343 124 V HA -0.227 3.846 4.120 -0.078 0.000 0.247 124 V C 2.209 178.345 176.094 0.070 0.000 1.051 124 V CA 2.281 64.576 62.300 -0.007 0.000 1.036 124 V CB -0.357 31.428 31.823 -0.065 0.000 0.654 124 V HN 0.463 nan 8.190 nan 0.000 0.451 125 S N -0.150 115.588 115.700 0.063 0.000 2.383 125 S HA -0.124 4.299 4.470 -0.078 0.000 0.227 125 S C 1.709 176.398 174.600 0.149 0.000 1.026 125 S CA 1.666 59.915 58.200 0.081 0.000 0.981 125 S CB -0.358 62.865 63.200 0.039 0.000 0.818 125 S HN 0.516 nan 8.310 nan 0.000 0.472 126 L N 2.022 123.359 121.223 0.189 0.000 2.093 126 L HA -0.067 4.226 4.340 -0.078 0.000 0.208 126 L C 1.818 178.875 176.870 0.311 0.000 1.085 126 L CA 1.744 56.748 54.840 0.273 0.000 0.755 126 L CB -0.606 41.656 42.059 0.340 0.000 0.904 126 L HN 0.137 nan 8.230 nan 0.000 0.435 127 D N -0.748 119.824 120.400 0.287 0.000 2.117 127 D HA -0.185 4.408 4.640 -0.078 0.000 0.198 127 D C 2.111 178.506 176.300 0.158 0.000 0.982 127 D CA 1.268 55.411 54.000 0.239 0.000 0.828 127 D CB 0.102 41.064 40.800 0.269 0.000 0.967 127 D HN 0.285 nan 8.370 nan 0.000 0.464 128 K N -0.690 119.796 120.400 0.142 0.000 2.063 128 K HA -0.146 4.127 4.320 -0.078 0.000 0.208 128 K C 2.074 178.744 176.600 0.116 0.000 1.048 128 K CA 1.040 57.388 56.287 0.102 0.000 0.928 128 K CB -0.352 32.199 32.500 0.085 0.000 0.713 128 K HN 0.217 nan 8.250 nan 0.000 0.442 129 F N 1.724 121.680 119.950 0.010 0.000 2.146 129 F HA -0.112 4.398 4.527 -0.027 0.000 0.298 129 F C 1.707 177.484 175.800 -0.039 0.000 1.096 129 F CA 1.221 59.209 58.000 -0.021 0.000 1.275 129 F CB -0.159 38.827 39.000 -0.023 0.000 1.008 129 F HN -0.129 nan 8.300 nan 0.000 0.480 130 L N -0.595 120.596 121.223 -0.053 0.000 2.141 130 L HA -0.179 4.114 4.340 -0.078 0.000 0.209 130 L C 2.526 179.285 176.870 -0.186 0.000 1.094 130 L CA 1.173 55.888 54.840 -0.208 0.000 0.763 130 L CB -0.846 41.211 42.059 -0.003 0.000 0.908 130 L HN 0.103 nan 8.230 nan 0.000 0.437 131 S N 0.057 115.707 115.700 -0.083 0.000 2.382 131 S HA -0.124 4.299 4.470 -0.078 0.000 0.228 131 S C 2.025 176.545 174.600 -0.134 0.000 1.027 131 S CA 1.244 59.399 58.200 -0.075 0.000 0.991 131 S CB -0.455 62.734 63.200 -0.019 0.000 0.823 131 S HN 0.614 nan 8.310 nan 0.000 0.469 132 G N 1.142 109.841 108.800 -0.168 0.000 2.422 132 G HA2 -0.139 3.774 3.960 -0.078 0.000 0.218 132 G HA3 -0.139 3.774 3.960 -0.078 0.000 0.218 132 G C 1.445 176.168 174.900 -0.295 0.000 1.146 132 G CA 0.884 45.869 45.100 -0.192 0.000 0.769 132 G HN 0.416 nan 8.290 nan 0.000 0.547 133 V N 1.624 121.260 119.914 -0.463 0.000 2.287 133 V HA -0.173 3.900 4.120 -0.078 0.000 0.248 133 V C 3.347 179.181 176.094 -0.432 0.000 1.053 133 V CA 2.108 64.102 62.300 -0.510 0.000 1.027 133 V CB -0.930 30.491 31.823 -0.670 0.000 0.646 133 V HN 0.472 nan 8.190 nan 0.000 0.447 134 A N -0.449 122.153 122.820 -0.363 0.000 1.908 134 A HA -0.213 4.060 4.320 -0.078 0.000 0.218 134 A C 2.157 179.613 177.584 -0.214 0.000 1.181 134 A CA 2.191 54.039 52.037 -0.316 0.000 0.627 134 A CB -0.556 18.398 19.000 -0.076 0.000 0.818 134 A HN 0.448 nan 8.150 nan 0.000 0.445 135 L N -0.644 120.482 121.223 -0.161 0.000 2.109 135 L HA 0.094 4.387 4.340 -0.078 0.000 0.207 135 L C 2.654 179.454 176.870 -0.117 0.000 1.086 135 L CA 1.844 56.620 54.840 -0.107 0.000 0.760 135 L CB -0.706 41.303 42.059 -0.083 0.000 0.910 135 L HN 0.328 nan 8.230 nan 0.000 0.437 136 A N -0.711 122.010 122.820 -0.166 0.000 1.930 136 A HA -0.131 4.142 4.320 -0.078 0.000 0.217 136 A C 2.207 179.696 177.584 -0.158 0.000 1.175 136 A CA 1.661 53.610 52.037 -0.147 0.000 0.627 136 A CB -0.777 18.120 19.000 -0.172 0.000 0.815 136 A HN 0.467 nan 8.150 nan 0.000 0.443 137 L N -0.955 120.102 121.223 -0.277 0.000 2.275 137 L HA -0.115 4.178 4.340 -0.078 0.000 0.215 137 L C 2.710 179.594 176.870 0.023 0.000 1.119 137 L CA 0.778 55.444 54.840 -0.290 0.000 0.790 137 L CB -0.323 41.249 42.059 -0.811 0.000 0.919 137 L HN 0.426 nan 8.230 nan 0.000 0.443 138 A N -0.562 122.259 122.820 0.003 0.000 2.238 138 A HA -0.118 4.155 4.320 -0.078 0.000 0.208 138 A C 2.039 179.743 177.584 0.199 0.000 1.177 138 A CA 0.745 52.822 52.037 0.066 0.000 0.804 138 A CB -0.212 18.728 19.000 -0.100 0.000 0.823 138 A HN 0.337 nan 8.150 nan 0.000 0.482 139 E N 0.835 121.099 120.200 0.107 0.000 2.085 139 E HA -0.156 4.147 4.350 -0.078 0.000 0.194 139 E C 1.724 178.388 176.600 0.107 0.000 0.994 139 E CA 1.258 57.702 56.400 0.073 0.000 0.801 139 E CB -0.085 29.623 29.700 0.014 0.000 0.743 139 E HN 0.367 nan 8.360 nan 0.000 0.453 140 R N -0.421 120.134 120.500 0.093 0.000 2.320 140 R HA 0.029 4.322 4.340 -0.078 0.000 0.211 140 R C 1.179 177.533 176.300 0.089 0.000 0.931 140 R CA 0.165 56.284 56.100 0.031 0.000 1.071 140 R CB -0.248 29.918 30.300 -0.224 0.000 1.025 140 R HN 0.356 nan 8.270 nan 0.000 0.495 141 Y N 1.057 121.381 120.300 0.039 0.000 2.263 141 Y HA -0.088 4.422 4.550 -0.066 0.000 0.292 141 Y C 1.379 177.335 175.900 0.094 0.000 1.130 141 Y CA 0.963 59.111 58.100 0.079 0.000 1.179 141 Y CB 0.267 38.763 38.460 0.059 0.000 0.998 141 Y HN 0.057 nan 8.280 nan 0.000 0.532 142 R N 0.000 120.638 120.500 0.230 0.000 2.786 142 R HA 0.000 4.293 4.340 -0.078 0.000 0.208 142 R CA 0.000 56.188 56.100 0.147 0.000 0.921 142 R CB 0.000 30.377 30.300 0.129 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535