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 2pd6_1_D DATA FIRST_RESID 7 DATA SEQUENCE NRLRSALALV TGAGSGIGRA VSVRLAGEGA TVAACDLDRA AAQETVRLLX DATA SEQUENCE XXXXXXXXXX XNHAAFQADV SEARAARCLL EQVQACFSRP PSVVVSCAGI DATA SEQUENCE TQDEFLLHMS EDDWDKVIAV NLKGTFLVTQ AAAQALVSNG CRGSIINISS DATA SEQUENCE IVGKVGNVGQ TNYAASKAGV IGLTQTAARE LGRHGIRCNS VLPGFIATPM DATA SEQUENCE TQKVPQKVVD KITEMIPMGH LGDPEDVADV VAFLASEDSG YITGTSVEVT DATA SEQUENCE GGLF 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.520 175.510 0.017 0.000 1.280 7 N CA 0.000 53.061 53.050 0.019 0.000 0.885 7 N CB 0.000 38.497 38.487 0.017 0.000 1.341 8 R N 0.059 120.571 120.500 0.020 0.000 2.133 8 R HA -0.026 4.315 4.340 0.002 0.000 0.247 8 R C 0.985 177.290 176.300 0.008 0.000 1.151 8 R CA 1.494 57.604 56.100 0.017 0.000 0.971 8 R CB 0.043 30.358 30.300 0.025 0.000 0.866 8 R HN 0.344 nan 8.270 nan 0.000 0.447 9 L N -0.793 120.434 121.223 0.008 0.000 3.017 9 L HA 0.236 4.577 4.340 0.002 0.000 0.255 9 L C 2.229 179.098 176.870 -0.002 0.000 1.247 9 L CA -0.277 54.562 54.840 -0.001 0.000 1.038 9 L CB 0.292 42.350 42.059 -0.001 0.000 1.380 9 L HN 0.117 nan 8.230 nan 0.000 0.548 10 R N 0.545 121.046 120.500 0.001 0.000 2.096 10 R HA -0.186 4.155 4.340 0.002 0.000 0.240 10 R C 2.391 178.686 176.300 -0.008 0.000 1.139 10 R CA 2.138 58.239 56.100 0.001 0.000 0.952 10 R CB -1.637 28.665 30.300 0.004 0.000 0.854 10 R HN 0.550 nan 8.270 nan 0.000 0.436 11 S N 0.656 116.349 115.700 -0.011 0.000 2.400 11 S HA 0.409 4.880 4.470 0.002 0.000 0.232 11 S C 1.540 176.122 174.600 -0.030 0.000 1.025 11 S CA 1.062 59.253 58.200 -0.016 0.000 0.993 11 S CB -0.439 62.752 63.200 -0.015 0.000 0.808 11 S HN 1.174 nan 8.310 nan 0.000 0.478 12 A N 0.183 122.981 122.820 -0.036 0.000 2.322 12 A HA 0.670 4.991 4.320 0.002 0.000 0.269 12 A C -0.376 177.153 177.584 -0.092 0.000 1.094 12 A CA -0.400 51.604 52.037 -0.056 0.000 0.807 12 A CB 0.402 19.373 19.000 -0.048 0.000 1.047 12 A HN 0.723 nan 8.150 nan 0.000 0.487 13 L N 1.655 122.800 121.223 -0.132 0.000 2.296 13 L HA 0.730 5.071 4.340 0.002 0.000 0.286 13 L C 0.075 176.838 176.870 -0.179 0.000 1.023 13 L CA -0.019 54.686 54.840 -0.225 0.000 0.812 13 L CB 1.261 43.129 42.059 -0.318 0.000 1.223 13 L HN 0.816 nan 8.230 nan 0.000 0.421 14 A N 5.185 127.906 122.820 -0.166 0.000 2.331 14 A HA 0.708 5.029 4.320 0.002 0.000 0.320 14 A C -1.477 176.038 177.584 -0.115 0.000 1.138 14 A CA -0.550 51.422 52.037 -0.110 0.000 0.790 14 A CB 1.178 20.142 19.000 -0.060 0.000 1.206 14 A HN 0.736 nan 8.150 nan 0.000 0.470 15 L N 3.392 124.552 121.223 -0.105 0.000 2.296 15 L HA 0.731 5.072 4.340 0.002 0.000 0.286 15 L C -1.090 175.746 176.870 -0.057 0.000 1.023 15 L CA -0.221 54.561 54.840 -0.096 0.000 0.812 15 L CB 1.798 43.777 42.059 -0.133 0.000 1.223 15 L HN 0.390 nan 8.230 nan 0.000 0.421 16 V N 3.809 123.707 119.914 -0.026 0.000 2.443 16 V HA 0.483 4.604 4.120 0.002 0.000 0.293 16 V C 0.247 176.342 176.094 0.002 0.000 1.021 16 V CA -0.349 61.945 62.300 -0.011 0.000 0.848 16 V CB 1.541 33.365 31.823 0.001 0.000 0.998 16 V HN 0.895 nan 8.190 nan 0.000 0.424 17 T N 0.808 115.358 114.554 -0.006 0.000 2.913 17 T HA 0.574 4.925 4.350 0.002 0.000 0.287 17 T C 1.080 175.787 174.700 0.011 0.000 1.008 17 T CA 0.403 62.505 62.100 0.003 0.000 1.067 17 T CB 1.449 70.312 68.868 -0.009 0.000 0.996 17 T HN 2.006 nan 8.240 nan 0.000 0.513 18 G N 0.711 109.522 108.800 0.019 0.000 2.249 18 G HA2 -0.104 3.857 3.960 0.002 0.000 0.273 18 G HA3 -0.104 3.857 3.960 0.002 0.000 0.273 18 G C 0.833 175.745 174.900 0.021 0.000 1.036 18 G CA 0.126 45.237 45.100 0.020 0.000 0.824 18 G HN 1.527 nan 8.290 nan 0.000 0.504 19 A N -0.452 122.384 122.820 0.027 0.000 2.206 19 A HA 0.490 4.811 4.320 0.002 0.000 0.211 19 A C 2.446 180.043 177.584 0.022 0.000 1.158 19 A CA 1.775 53.827 52.037 0.025 0.000 0.761 19 A CB -0.211 18.812 19.000 0.038 0.000 0.801 19 A HN 1.482 nan 8.150 nan 0.000 0.473 20 G N -1.381 107.433 108.800 0.023 0.000 2.650 20 G HA2 0.270 4.231 3.960 0.002 0.000 0.214 20 G HA3 0.270 4.231 3.960 0.002 0.000 0.214 20 G C 0.494 175.401 174.900 0.011 0.000 1.136 20 G CA 1.003 46.113 45.100 0.018 0.000 0.789 20 G HN 0.503 nan 8.290 nan 0.000 0.536 21 S N -2.898 112.808 115.700 0.011 0.000 2.570 21 S HA 0.557 5.028 4.470 0.002 0.000 0.270 21 S C 0.771 175.376 174.600 0.009 0.000 1.149 21 S CA 0.580 58.785 58.200 0.008 0.000 0.837 21 S CB 0.894 64.100 63.200 0.008 0.000 1.124 21 S HN 1.279 nan 8.310 nan 0.000 0.465 22 G N 3.117 111.921 108.800 0.007 0.000 2.685 22 G HA2 -0.317 3.644 3.960 0.002 0.000 0.329 22 G HA3 -0.317 3.644 3.960 0.002 0.000 0.329 22 G C 0.963 175.870 174.900 0.011 0.000 1.271 22 G CA 0.943 46.048 45.100 0.009 0.000 1.003 22 G HN 0.867 nan 8.290 nan 0.000 0.549 23 I N 1.756 122.335 120.570 0.015 0.000 2.226 23 I HA -0.049 4.122 4.170 0.002 0.000 0.245 23 I C 3.130 179.255 176.117 0.013 0.000 1.100 23 I CA 1.726 63.036 61.300 0.017 0.000 1.374 23 I CB -0.750 37.263 38.000 0.022 0.000 1.057 23 I HN 0.581 nan 8.210 nan 0.000 0.413 24 G N 0.622 109.429 108.800 0.013 0.000 2.422 24 G HA2 -0.285 3.676 3.960 0.002 0.000 0.218 24 G HA3 -0.285 3.676 3.960 0.002 0.000 0.218 24 G C 1.767 176.671 174.900 0.006 0.000 1.146 24 G CA 0.774 45.880 45.100 0.010 0.000 0.769 24 G HN 0.308 nan 8.290 nan 0.000 0.547 25 R N 0.494 120.997 120.500 0.005 0.000 2.075 25 R HA 0.123 4.464 4.340 0.002 0.000 0.232 25 R C 2.791 179.088 176.300 -0.006 0.000 1.126 25 R CA 1.463 57.562 56.100 -0.001 0.000 0.963 25 R CB -0.402 29.897 30.300 -0.000 0.000 0.858 25 R HN 0.242 nan 8.270 nan 0.000 0.435 26 A N 0.322 123.141 122.820 -0.000 0.000 1.930 26 A HA -0.060 4.261 4.320 0.002 0.000 0.217 26 A C 2.227 179.812 177.584 0.001 0.000 1.175 26 A CA 1.377 53.414 52.037 0.001 0.000 0.627 26 A CB -0.400 18.605 19.000 0.007 0.000 0.815 26 A HN 0.232 nan 8.150 nan 0.000 0.443 27 V N -0.153 119.762 119.914 0.003 0.000 2.358 27 V HA -0.211 3.910 4.120 0.002 0.000 0.246 27 V C 2.795 178.886 176.094 -0.006 0.000 1.047 27 V CA 2.290 64.592 62.300 0.003 0.000 1.035 27 V CB -0.730 31.096 31.823 0.005 0.000 0.658 27 V HN 0.566 nan 8.190 nan 0.000 0.452 28 S N -0.050 115.642 115.700 -0.013 0.000 2.356 28 S HA -0.180 4.291 4.470 0.002 0.000 0.223 28 S C 2.034 176.602 174.600 -0.053 0.000 1.032 28 S CA 1.606 59.787 58.200 -0.031 0.000 1.005 28 S CB -0.294 62.886 63.200 -0.032 0.000 0.867 28 S HN 0.384 nan 8.310 nan 0.000 0.449 29 V N 1.904 121.790 119.914 -0.046 0.000 2.332 29 V HA -0.188 3.933 4.120 0.002 0.000 0.248 29 V C 2.531 178.610 176.094 -0.025 0.000 1.055 29 V CA 2.006 64.278 62.300 -0.047 0.000 1.038 29 V CB -0.630 31.175 31.823 -0.030 0.000 0.651 29 V HN 0.275 nan 8.190 nan 0.000 0.450 30 R N 0.259 120.753 120.500 -0.010 0.000 2.066 30 R HA -0.055 4.286 4.340 0.002 0.000 0.232 30 R C 2.095 178.400 176.300 0.008 0.000 1.131 30 R CA 1.669 57.771 56.100 0.004 0.000 0.955 30 R CB -0.696 29.611 30.300 0.012 0.000 0.851 30 R HN 0.488 nan 8.270 nan 0.000 0.432 31 L N -0.227 120.998 121.223 0.003 0.000 2.083 31 L HA -0.067 4.274 4.340 0.002 0.000 0.209 31 L C 2.481 179.365 176.870 0.023 0.000 1.083 31 L CA 1.313 56.159 54.840 0.010 0.000 0.752 31 L CB -0.667 41.394 42.059 0.002 0.000 0.899 31 L HN 0.308 nan 8.230 nan 0.000 0.433 32 A N 0.476 123.304 122.820 0.014 0.000 1.933 32 A HA -0.110 4.211 4.320 0.002 0.000 0.218 32 A C 2.406 180.023 177.584 0.055 0.000 1.175 32 A CA 1.601 53.670 52.037 0.053 0.000 0.628 32 A CB -1.175 17.780 19.000 -0.076 0.000 0.814 32 A HN 0.440 nan 8.150 nan 0.000 0.444 33 G N -0.506 108.309 108.800 0.025 0.000 2.448 33 G HA2 -0.161 3.800 3.960 0.002 0.000 0.219 33 G HA3 -0.161 3.800 3.960 0.002 0.000 0.219 33 G C 1.193 176.111 174.900 0.031 0.000 1.127 33 G CA 0.850 45.965 45.100 0.026 0.000 0.766 33 G HN 0.595 nan 8.290 nan 0.000 0.552 34 E N 0.044 120.262 120.200 0.031 0.000 2.479 34 E HA 0.206 4.557 4.350 0.002 0.000 0.193 34 E C 1.681 178.299 176.600 0.029 0.000 1.049 34 E CA 0.495 56.912 56.400 0.029 0.000 0.870 34 E CB 0.359 30.075 29.700 0.027 0.000 0.944 34 E HN 0.458 nan 8.360 nan 0.000 0.492 35 G N 1.245 110.069 108.800 0.041 0.000 2.184 35 G HA2 -0.233 3.728 3.960 0.002 0.000 0.206 35 G HA3 -0.233 3.728 3.960 0.002 0.000 0.206 35 G C 0.457 175.379 174.900 0.037 0.000 0.995 35 G CA -0.053 45.070 45.100 0.039 0.000 0.651 35 G HN 0.462 nan 8.290 nan 0.000 0.511 36 A N 0.344 123.191 122.820 0.045 0.000 2.371 36 A HA 0.702 5.023 4.320 0.002 0.000 0.257 36 A C 0.669 178.298 177.584 0.074 0.000 1.089 36 A CA 0.963 53.017 52.037 0.027 0.000 0.794 36 A CB 0.423 19.429 19.000 0.010 0.000 1.029 36 A HN 0.711 nan 8.150 nan 0.000 0.488 37 T N 1.638 116.181 114.554 -0.019 0.000 2.817 37 T HA 0.459 4.810 4.350 0.002 0.000 0.293 37 T C -0.240 174.461 174.700 0.001 0.000 0.964 37 T CA -0.148 61.922 62.100 -0.051 0.000 1.085 37 T CB 0.787 69.541 68.868 -0.189 0.000 0.921 37 T HN 0.401 nan 8.240 nan 0.000 0.502 38 V N 2.811 122.905 119.914 0.299 0.000 2.384 38 V HA 0.631 4.752 4.120 0.002 0.000 0.287 38 V C 0.235 176.453 176.094 0.207 0.000 1.020 38 V CA -1.118 61.282 62.300 0.165 0.000 0.850 38 V CB 1.350 33.248 31.823 0.124 0.000 0.987 38 V HN 1.053 nan 8.190 nan 0.000 0.436 39 A N 4.358 127.242 122.820 0.107 0.000 2.316 39 A HA 0.786 5.107 4.320 0.002 0.000 0.311 39 A C 0.393 178.116 177.584 0.231 0.000 1.339 39 A CA -0.181 52.046 52.037 0.316 0.000 0.960 39 A CB 0.323 19.364 19.000 0.069 0.000 1.152 39 A HN 1.218 nan 8.150 nan 0.000 0.547 40 A N 2.216 125.228 122.820 0.320 0.000 2.249 40 A HA 0.546 4.867 4.320 0.002 0.000 0.314 40 A C -0.117 177.607 177.584 0.233 0.000 1.290 40 A CA -0.373 51.778 52.037 0.190 0.000 0.893 40 A CB 0.045 19.119 19.000 0.123 0.000 1.165 40 A HN 1.441 nan 8.150 nan 0.000 0.530 41 C N 2.372 121.763 119.300 0.153 0.000 2.456 41 C HA 0.865 5.326 4.460 0.002 0.000 0.325 41 C C -0.611 174.431 174.990 0.086 0.000 1.217 41 C CA -0.203 58.904 59.018 0.148 0.000 1.687 41 C CB 0.592 28.387 27.740 0.093 0.000 2.270 41 C HN 0.989 nan 8.230 nan 0.000 0.499 42 D N 2.161 122.610 120.400 0.081 0.000 2.623 42 D HA 0.309 4.950 4.640 0.002 0.000 0.241 42 D C 0.325 176.652 176.300 0.045 0.000 1.241 42 D CA -0.740 53.290 54.000 0.051 0.000 0.788 42 D CB 1.349 42.174 40.800 0.042 0.000 1.413 42 D HN 0.388 nan 8.370 nan 0.000 0.429 43 L N 0.961 122.204 121.223 0.032 0.000 2.131 43 L HA 0.126 4.467 4.340 0.002 0.000 0.210 43 L C 0.233 177.118 176.870 0.025 0.000 1.092 43 L CA 1.636 56.492 54.840 0.027 0.000 0.759 43 L CB -0.153 41.918 42.059 0.020 0.000 0.903 43 L HN 0.432 nan 8.230 nan 0.000 0.435 44 D N -0.623 119.791 120.400 0.023 0.000 2.428 44 D HA 0.047 4.688 4.640 0.002 0.000 0.221 44 D C 1.284 177.596 176.300 0.021 0.000 1.123 44 D CA -0.108 53.903 54.000 0.018 0.000 0.869 44 D CB 0.958 41.766 40.800 0.014 0.000 1.032 44 D HN 0.128 nan 8.370 nan 0.000 0.506 45 R N 3.201 123.712 120.500 0.018 0.000 2.103 45 R HA -0.218 4.123 4.340 0.002 0.000 0.242 45 R C 1.733 178.037 176.300 0.006 0.000 1.142 45 R CA 1.814 57.923 56.100 0.014 0.000 0.960 45 R CB 0.022 30.324 30.300 0.004 0.000 0.858 45 R HN 0.462 nan 8.270 nan 0.000 0.439 46 A N 0.568 123.390 122.820 0.004 0.000 1.908 46 A HA -0.143 4.178 4.320 0.002 0.000 0.218 46 A C 2.354 179.940 177.584 0.003 0.000 1.181 46 A CA 1.829 53.866 52.037 0.001 0.000 0.627 46 A CB -0.806 18.194 19.000 0.000 0.000 0.818 46 A HN 0.561 nan 8.150 nan 0.000 0.445 47 A N -0.380 122.445 122.820 0.008 0.000 1.930 47 A HA 0.239 4.560 4.320 0.002 0.000 0.217 47 A C 2.487 180.079 177.584 0.014 0.000 1.175 47 A CA 1.861 53.904 52.037 0.009 0.000 0.627 47 A CB -0.937 18.070 19.000 0.011 0.000 0.815 47 A HN 1.030 nan 8.150 nan 0.000 0.443 48 A N -0.574 122.259 122.820 0.022 0.000 1.902 48 A HA -0.223 4.098 4.320 0.002 0.000 0.217 48 A C 2.129 179.726 177.584 0.022 0.000 1.181 48 A CA 1.691 53.748 52.037 0.033 0.000 0.623 48 A CB -0.585 18.447 19.000 0.054 0.000 0.818 48 A HN 0.639 nan 8.150 nan 0.000 0.443 49 Q N -1.053 118.751 119.800 0.007 0.000 2.084 49 Q HA -0.158 4.184 4.340 0.002 0.000 0.202 49 Q C 2.226 178.227 176.000 0.001 0.000 0.978 49 Q CA 1.644 57.446 55.803 -0.002 0.000 0.844 49 Q CB -0.226 28.505 28.738 -0.013 0.000 0.898 49 Q HN 0.733 nan 8.270 nan 0.000 0.426 50 E N 0.016 120.217 120.200 0.001 0.000 2.058 50 E HA -0.186 4.165 4.350 0.002 0.000 0.194 50 E C 2.020 178.618 176.600 -0.003 0.000 0.997 50 E CA 1.750 58.149 56.400 -0.001 0.000 0.801 50 E CB -0.564 29.136 29.700 -0.000 0.000 0.746 50 E HN 0.554 nan 8.360 nan 0.000 0.450 51 T N 0.234 114.787 114.554 -0.001 0.000 2.708 51 T HA -0.138 4.213 4.350 0.002 0.000 0.266 51 T C 1.972 176.657 174.700 -0.024 0.000 1.037 51 T CA 1.524 63.618 62.100 -0.010 0.000 1.146 51 T CB -0.509 68.357 68.868 -0.002 0.000 0.865 51 T HN 0.236 nan 8.240 nan 0.000 0.435 52 V N 1.730 121.640 119.914 -0.007 0.000 2.392 52 V HA -0.242 3.879 4.120 0.002 0.000 0.249 52 V C 3.162 179.251 176.094 -0.008 0.000 1.059 52 V CA 2.386 64.684 62.300 -0.004 0.000 1.051 52 V CB -1.108 30.740 31.823 0.043 0.000 0.658 52 V HN 0.579 nan 8.190 nan 0.000 0.455 53 R N -0.174 120.326 120.500 0.000 0.000 2.105 53 R HA -0.090 4.251 4.340 0.002 0.000 0.239 53 R C 2.086 178.382 176.300 -0.006 0.000 1.135 53 R CA 2.049 58.151 56.100 0.004 0.000 0.967 53 R CB -1.313 28.989 30.300 0.003 0.000 0.861 53 R HN 0.618 nan 8.270 nan 0.000 0.442 54 L N 0.470 121.679 121.223 -0.022 0.000 2.376 54 L HA 0.106 4.447 4.340 0.002 0.000 0.219 54 L C 0.944 177.784 176.870 -0.050 0.000 1.133 54 L CA 0.132 54.955 54.840 -0.028 0.000 0.816 54 L CB -0.498 41.544 42.059 -0.028 0.000 0.933 54 L HN 0.267 nan 8.230 nan 0.000 0.449 69 H N 0.334 119.524 119.070 0.200 0.000 2.998 69 H HA 0.564 5.121 4.556 0.002 0.000 0.353 69 H C 0.589 176.054 175.328 0.229 0.000 1.099 69 H CA 1.155 57.338 56.048 0.226 0.000 1.393 69 H CB 1.147 30.983 29.762 0.123 0.000 1.343 69 H HN 1.146 nan 8.280 nan 0.000 0.609 70 A N 0.687 123.764 122.820 0.428 0.000 2.572 70 A HA 0.651 4.972 4.320 0.002 0.000 0.295 70 A C -0.850 176.807 177.584 0.122 0.000 1.072 70 A CA -0.207 51.936 52.037 0.177 0.000 0.691 70 A CB 1.551 20.593 19.000 0.069 0.000 1.291 70 A HN 0.815 nan 8.150 nan 0.000 0.404 71 A N 0.658 123.393 122.820 -0.141 0.000 2.312 71 A HA 0.889 5.210 4.320 0.002 0.000 0.328 71 A C -0.998 176.357 177.584 -0.382 0.000 1.158 71 A CA -0.244 51.746 52.037 -0.078 0.000 0.821 71 A CB 0.192 19.162 19.000 -0.050 0.000 1.170 71 A HN 0.839 nan 8.150 nan 0.000 0.490 72 F N 0.172 120.151 119.950 0.048 0.000 2.588 72 F HA 0.483 5.011 4.527 0.002 0.000 0.310 72 F C 0.180 175.994 175.800 0.025 0.000 1.082 72 F CA -0.560 57.463 58.000 0.037 0.000 0.929 72 F CB 2.204 41.233 39.000 0.049 0.000 1.254 72 F HN 0.506 nan 8.300 nan 0.000 0.455 73 Q N 2.073 121.982 119.800 0.183 0.000 2.312 73 Q HA 0.860 5.201 4.340 0.002 0.000 0.263 73 Q C -1.567 174.495 176.000 0.102 0.000 0.995 73 Q CA -0.664 55.203 55.803 0.107 0.000 0.853 73 Q CB 2.129 30.901 28.738 0.057 0.000 1.300 73 Q HN 0.914 nan 8.270 nan 0.000 0.448 74 A N 3.065 125.928 122.820 0.072 0.000 2.594 74 A HA 0.332 4.653 4.320 0.002 0.000 0.296 74 A C -1.778 175.826 177.584 0.033 0.000 1.056 74 A CA -0.689 51.378 52.037 0.051 0.000 0.693 74 A CB 1.376 20.405 19.000 0.048 0.000 1.278 74 A HN 0.631 nan 8.150 nan 0.000 0.408 75 D N 2.008 122.423 120.400 0.025 0.000 2.428 75 D HA 0.335 4.976 4.640 0.002 0.000 0.221 75 D C 1.456 177.764 176.300 0.013 0.000 1.123 75 D CA 0.288 54.299 54.000 0.018 0.000 0.869 75 D CB 1.338 42.148 40.800 0.017 0.000 1.032 75 D HN 0.768 nan 8.370 nan 0.000 0.506 76 V N 2.244 122.163 119.914 0.009 0.000 2.759 76 V HA -0.146 3.975 4.120 0.002 0.000 0.256 76 V C 1.909 178.006 176.094 0.006 0.000 1.080 76 V CA 1.736 64.036 62.300 0.000 0.000 1.101 76 V CB -0.995 30.825 31.823 -0.006 0.000 0.698 76 V HN 0.518 nan 8.190 nan 0.000 0.477 77 S N -0.809 114.898 115.700 0.011 0.000 2.515 77 S HA -0.026 4.445 4.470 0.002 0.000 0.231 77 S C 0.862 175.477 174.600 0.024 0.000 0.987 77 S CA 0.414 58.625 58.200 0.017 0.000 0.936 77 S CB -0.536 62.670 63.200 0.010 0.000 0.766 77 S HN 0.712 nan 8.310 nan 0.000 0.528 78 E N 0.775 120.986 120.200 0.019 0.000 2.174 78 E HA 0.547 4.898 4.350 0.002 0.000 0.282 78 E C 0.960 177.571 176.600 0.019 0.000 0.992 78 E CA 0.093 56.506 56.400 0.021 0.000 0.803 78 E CB 1.672 31.383 29.700 0.018 0.000 1.090 78 E HN 0.315 nan 8.360 nan 0.000 0.396 79 A N 3.655 126.492 122.820 0.028 0.000 1.883 79 A HA -0.219 4.103 4.320 0.002 0.000 0.217 79 A C 2.209 179.796 177.584 0.006 0.000 1.186 79 A CA 1.419 53.471 52.037 0.024 0.000 0.624 79 A CB 0.000 19.026 19.000 0.043 0.000 0.822 79 A HN 0.421 nan 8.150 nan 0.000 0.444 80 R N -1.030 119.476 120.500 0.009 0.000 2.148 80 R HA 0.150 4.491 4.340 0.002 0.000 0.223 80 R C 2.519 178.820 176.300 0.001 0.000 1.088 80 R CA 1.124 57.226 56.100 0.004 0.000 0.985 80 R CB -1.469 28.837 30.300 0.009 0.000 0.880 80 R HN 0.762 nan 8.270 nan 0.000 0.451 81 A N 0.775 123.597 122.820 0.004 0.000 1.897 81 A HA 0.150 4.471 4.320 0.002 0.000 0.215 81 A C 2.490 180.069 177.584 -0.008 0.000 1.181 81 A CA 1.356 53.396 52.037 0.005 0.000 0.620 81 A CB -0.824 18.183 19.000 0.012 0.000 0.821 81 A HN 0.491 nan 8.150 nan 0.000 0.443 82 A N -0.366 122.441 122.820 -0.021 0.000 1.877 82 A HA -0.153 4.168 4.320 0.002 0.000 0.216 82 A C 2.368 179.918 177.584 -0.057 0.000 1.186 82 A CA 2.188 54.198 52.037 -0.045 0.000 0.620 82 A CB -0.706 18.256 19.000 -0.063 0.000 0.822 82 A HN 0.455 nan 8.150 nan 0.000 0.443 83 R N -0.811 119.660 120.500 -0.048 0.000 2.081 83 R HA -0.152 4.189 4.340 0.002 0.000 0.235 83 R C 2.413 178.691 176.300 -0.036 0.000 1.131 83 R CA 1.811 57.882 56.100 -0.048 0.000 0.960 83 R CB -1.914 28.364 30.300 -0.037 0.000 0.856 83 R HN 0.858 nan 8.270 nan 0.000 0.436 84 C N 0.301 119.590 119.300 -0.019 0.000 2.425 84 C HA 0.036 4.497 4.460 0.002 0.000 0.277 84 C C 2.631 177.618 174.990 -0.005 0.000 1.280 84 C CA 1.032 60.048 59.018 -0.003 0.000 1.744 84 C CB -1.447 26.300 27.740 0.012 0.000 1.989 84 C HN 0.699 nan 8.230 nan 0.000 0.491 85 L N 0.836 122.046 121.223 -0.021 0.000 1.989 85 L HA -0.081 4.260 4.340 0.002 0.000 0.211 85 L C 2.316 179.112 176.870 -0.123 0.000 1.071 85 L CA 2.072 56.877 54.840 -0.058 0.000 0.749 85 L CB -0.936 41.083 42.059 -0.067 0.000 0.890 85 L HN 0.250 nan 8.230 nan 0.000 0.431 86 L N -0.377 120.785 121.223 -0.102 0.000 2.083 86 L HA -0.188 4.153 4.340 0.002 0.000 0.209 86 L C 2.695 179.523 176.870 -0.071 0.000 1.083 86 L CA 1.699 56.476 54.840 -0.106 0.000 0.752 86 L CB -1.431 40.573 42.059 -0.092 0.000 0.899 86 L HN 0.365 nan 8.230 nan 0.000 0.433 87 E N -0.914 119.260 120.200 -0.042 0.000 2.077 87 E HA -0.236 4.115 4.350 0.002 0.000 0.193 87 E C 2.079 178.684 176.600 0.008 0.000 0.989 87 E CA 0.927 57.318 56.400 -0.015 0.000 0.800 87 E CB -0.301 29.395 29.700 -0.006 0.000 0.746 87 E HN 0.609 nan 8.360 nan 0.000 0.452 88 Q N -0.297 119.513 119.800 0.018 0.000 2.084 88 Q HA -0.122 4.219 4.340 0.002 0.000 0.202 88 Q C 2.466 178.536 176.000 0.116 0.000 0.978 88 Q CA 1.620 57.483 55.803 0.100 0.000 0.844 88 Q CB -0.219 28.634 28.738 0.191 0.000 0.898 88 Q HN 0.312 nan 8.270 nan 0.000 0.426 89 V N 0.781 120.648 119.914 -0.079 0.000 2.358 89 V HA -0.268 3.854 4.120 0.002 0.000 0.246 89 V C 2.075 178.269 176.094 0.166 0.000 1.047 89 V CA 1.766 64.040 62.300 -0.043 0.000 1.035 89 V CB -0.502 31.163 31.823 -0.263 0.000 0.658 89 V HN 0.377 nan 8.190 nan 0.000 0.452 90 Q N -0.187 119.653 119.800 0.067 0.000 2.170 90 Q HA -0.163 4.178 4.340 0.002 0.000 0.203 90 Q C 2.358 178.404 176.000 0.075 0.000 0.976 90 Q CA 1.705 57.552 55.803 0.073 0.000 0.858 90 Q CB -0.357 28.395 28.738 0.023 0.000 0.907 90 Q HN 0.686 nan 8.270 nan 0.000 0.433 91 A N -0.032 122.823 122.820 0.058 0.000 1.968 91 A HA -0.159 4.162 4.320 0.002 0.000 0.217 91 A C 2.212 179.799 177.584 0.005 0.000 1.169 91 A CA 1.087 53.144 52.037 0.033 0.000 0.638 91 A CB -0.877 18.142 19.000 0.032 0.000 0.812 91 A HN 0.549 nan 8.150 nan 0.000 0.446 92 C N -1.937 117.364 119.300 0.002 0.000 2.466 92 C HA 0.116 4.577 4.460 0.002 0.000 0.278 92 C C 2.051 176.833 174.990 -0.346 0.000 1.288 92 C CA 1.007 59.904 59.018 -0.202 0.000 1.722 92 C CB -1.142 26.451 27.740 -0.245 0.000 2.017 92 C HN 0.554 nan 8.230 nan 0.000 0.488 93 F N 0.862 120.847 119.950 0.059 0.000 2.704 93 F HA 0.257 4.785 4.527 0.002 0.000 0.304 93 F C 1.687 177.495 175.800 0.013 0.000 1.094 93 F CA 0.758 58.779 58.000 0.034 0.000 1.275 93 F CB -0.193 38.825 39.000 0.030 0.000 1.073 93 F HN 0.098 nan 8.300 nan 0.000 0.586 94 S N 0.717 116.503 115.700 0.144 0.000 3.476 94 S HA -0.242 4.229 4.470 0.002 0.000 0.309 94 S C 0.124 174.772 174.600 0.079 0.000 1.222 94 S CA 1.052 59.303 58.200 0.084 0.000 0.922 94 S CB -1.769 61.465 63.200 0.058 0.000 1.023 94 S HN 0.743 nan 8.310 nan 0.000 0.591 95 R N -1.193 119.367 120.500 0.100 0.000 2.690 95 R HA 0.631 4.973 4.340 0.002 0.000 0.269 95 R C -3.706 172.614 176.300 0.033 0.000 1.037 95 R CA -2.059 54.072 56.100 0.050 0.000 0.877 95 R CB 0.941 31.262 30.300 0.035 0.000 1.255 95 R HN 0.042 nan 8.270 nan 0.000 0.467 96 P HA 0.257 nan 4.420 nan 0.000 0.276 96 P C -2.529 174.731 177.300 -0.067 0.000 1.244 96 P CA -1.648 61.430 63.100 -0.035 0.000 0.801 96 P CB 0.562 32.237 31.700 -0.042 0.000 1.006 97 P HA 0.062 nan 4.420 nan 0.000 0.276 97 P C 0.626 177.869 177.300 -0.094 0.000 1.230 97 P CA -0.022 63.003 63.100 -0.126 0.000 0.776 97 P CB 0.516 32.128 31.700 -0.147 0.000 0.888 98 S N 1.368 117.015 115.700 -0.088 0.000 2.535 98 S HA 0.151 4.622 4.470 0.002 0.000 0.214 98 S C 0.505 175.065 174.600 -0.065 0.000 0.980 98 S CA -0.072 58.088 58.200 -0.067 0.000 0.907 98 S CB -0.084 63.082 63.200 -0.057 0.000 0.790 98 S HN 0.247 nan 8.310 nan 0.000 0.510 99 V N 1.966 121.836 119.914 -0.074 0.000 2.444 99 V HA 0.601 4.722 4.120 0.002 0.000 0.294 99 V C -0.904 175.148 176.094 -0.070 0.000 1.022 99 V CA -0.646 61.615 62.300 -0.065 0.000 0.850 99 V CB 1.706 33.494 31.823 -0.058 0.000 0.992 99 V HN 0.235 nan 8.190 nan 0.000 0.426 100 V N 5.442 125.318 119.914 -0.064 0.000 2.577 100 V HA 0.545 4.666 4.120 0.002 0.000 0.303 100 V C -0.573 175.491 176.094 -0.050 0.000 1.042 100 V CA -0.606 61.655 62.300 -0.065 0.000 0.872 100 V CB 2.242 34.020 31.823 -0.075 0.000 0.998 100 V HN 0.598 nan 8.190 nan 0.000 0.423 101 V N 3.005 122.894 119.914 -0.042 0.000 2.407 101 V HA 0.413 4.534 4.120 0.002 0.000 0.291 101 V C 0.236 176.314 176.094 -0.025 0.000 1.018 101 V CA -0.374 61.909 62.300 -0.029 0.000 0.842 101 V CB 1.741 33.553 31.823 -0.018 0.000 0.996 101 V HN 0.824 nan 8.190 nan 0.000 0.426 102 S N 3.046 118.731 115.700 -0.024 0.000 2.399 102 S HA 0.217 4.688 4.470 0.002 0.000 0.301 102 S C 0.560 175.154 174.600 -0.010 0.000 1.093 102 S CA -0.434 57.754 58.200 -0.020 0.000 1.077 102 S CB 0.201 63.386 63.200 -0.025 0.000 0.980 102 S HN 0.910 nan 8.310 nan 0.000 0.494 103 C N 2.416 121.714 119.300 -0.003 0.000 3.243 103 C HA 0.493 4.954 4.460 0.002 0.000 0.286 103 C C 1.332 176.330 174.990 0.013 0.000 1.373 103 C CA -0.918 58.104 59.018 0.007 0.000 1.749 103 C CB -1.496 26.250 27.740 0.011 0.000 2.313 103 C HN 0.849 nan 8.230 nan 0.000 0.644 104 A N 1.198 124.023 122.820 0.008 0.000 2.409 104 A HA 0.624 4.945 4.320 0.002 0.000 0.267 104 A C 0.467 178.060 177.584 0.015 0.000 1.127 104 A CA 0.777 52.821 52.037 0.012 0.000 0.795 104 A CB -0.212 18.792 19.000 0.007 0.000 1.061 104 A HN 0.785 nan 8.150 nan 0.000 0.502 105 G N 0.982 109.799 108.800 0.028 0.000 2.616 105 G HA2 0.575 4.536 3.960 0.002 0.000 0.294 105 G HA3 0.575 4.536 3.960 0.002 0.000 0.294 105 G C -0.938 174.003 174.900 0.068 0.000 1.489 105 G CA -0.021 45.109 45.100 0.051 0.000 0.836 105 G HN 1.553 nan 8.290 nan 0.000 0.527 106 I N -1.604 119.024 120.570 0.097 0.000 3.191 106 I HA 0.952 5.123 4.170 0.002 0.000 0.313 106 I C -0.308 175.878 176.117 0.115 0.000 1.193 106 I CA -1.104 60.239 61.300 0.072 0.000 0.968 106 I CB 2.487 40.506 38.000 0.031 0.000 1.262 106 I HN 0.722 nan 8.210 nan 0.000 0.456 107 T N 0.165 114.715 114.554 -0.006 0.000 2.908 107 T HA 0.640 4.991 4.350 0.002 0.000 0.290 107 T C -0.672 174.001 174.700 -0.046 0.000 1.034 107 T CA -0.530 61.527 62.100 -0.072 0.000 1.010 107 T CB 1.959 70.650 68.868 -0.294 0.000 1.068 107 T HN 0.780 nan 8.240 nan 0.000 0.481 108 Q N 1.374 121.157 119.800 -0.030 0.000 3.429 108 Q HA 0.306 4.647 4.340 0.002 0.000 0.237 108 Q C -1.643 174.345 176.000 -0.020 0.000 0.932 108 Q CA -0.333 55.458 55.803 -0.020 0.000 0.731 108 Q CB 0.506 29.247 28.738 0.006 0.000 1.383 108 Q HN 0.711 nan 8.270 nan 0.000 0.446 109 D N 1.792 122.154 120.400 -0.062 0.000 2.350 109 D HA 0.388 5.029 4.640 0.002 0.000 0.249 109 D C -0.286 175.960 176.300 -0.090 0.000 1.119 109 D CA 0.442 54.390 54.000 -0.086 0.000 0.886 109 D CB 1.216 41.933 40.800 -0.139 0.000 1.195 109 D HN 0.326 nan 8.370 nan 0.000 0.437 110 E N 0.994 121.141 120.200 -0.088 0.000 2.388 110 E HA 0.233 4.584 4.350 0.002 0.000 0.282 110 E C -1.578 174.997 176.600 -0.042 0.000 1.026 110 E CA -0.640 55.706 56.400 -0.089 0.000 0.820 110 E CB 0.379 30.103 29.700 0.039 0.000 1.226 110 E HN 0.030 nan 8.360 nan 0.000 0.432 111 F N 3.261 123.276 119.950 0.108 0.000 2.553 111 F HA 0.082 4.609 4.527 0.001 0.000 0.356 111 F C 1.780 177.602 175.800 0.037 0.000 1.142 111 F CA -0.089 57.955 58.000 0.073 0.000 1.322 111 F CB 0.207 39.256 39.000 0.082 0.000 1.126 111 F HN 0.619 nan 8.300 nan 0.000 0.599 112 L N 3.108 124.470 121.223 0.231 0.000 2.021 112 L HA -0.244 4.097 4.340 0.002 0.000 0.215 112 L C 1.872 178.749 176.870 0.011 0.000 1.074 112 L CA 1.868 56.769 54.840 0.102 0.000 0.760 112 L CB -0.856 41.241 42.059 0.063 0.000 0.889 112 L HN 0.680 nan 8.230 nan 0.000 0.433 113 L N -1.401 119.761 121.223 -0.102 0.000 2.261 113 L HA -0.223 4.118 4.340 0.002 0.000 0.216 113 L C 1.612 178.307 176.870 -0.292 0.000 1.114 113 L CA 1.360 56.035 54.840 -0.275 0.000 0.777 113 L CB -0.625 41.145 42.059 -0.483 0.000 0.910 113 L HN 0.504 nan 8.230 nan 0.000 0.440 114 H N -2.656 116.481 119.070 0.112 0.000 2.893 114 H HA 0.209 4.766 4.556 0.002 0.000 0.270 114 H C 0.646 176.024 175.328 0.083 0.000 1.095 114 H CA -0.499 55.606 56.048 0.096 0.000 1.186 114 H CB 0.573 30.410 29.762 0.125 0.000 1.562 114 H HN 0.128 nan 8.280 nan 0.000 0.536 115 M N 2.995 122.696 119.600 0.169 0.000 2.268 115 M HA 0.065 4.546 4.480 0.002 0.000 0.349 115 M C 0.295 176.670 176.300 0.125 0.000 1.485 115 M CA -0.287 55.103 55.300 0.149 0.000 1.094 115 M CB 0.353 33.050 32.600 0.161 0.000 1.843 115 M HN 0.195 nan 8.290 nan 0.000 0.460 116 S N 2.882 118.655 115.700 0.121 0.000 2.603 116 S HA 0.095 4.566 4.470 0.002 0.000 0.268 116 S C 0.821 175.499 174.600 0.130 0.000 1.317 116 S CA -0.437 57.824 58.200 0.102 0.000 1.012 116 S CB 1.276 64.527 63.200 0.085 0.000 0.926 116 S HN 0.914 nan 8.310 nan 0.000 0.539 117 E N 0.501 120.763 120.200 0.103 0.000 2.118 117 E HA -0.260 4.091 4.350 0.002 0.000 0.195 117 E C 1.120 177.827 176.600 0.179 0.000 0.992 117 E CA 1.552 58.031 56.400 0.131 0.000 0.804 117 E CB -0.180 29.567 29.700 0.078 0.000 0.741 117 E HN 0.819 nan 8.360 nan 0.000 0.458 118 D N 0.309 120.782 120.400 0.123 0.000 2.183 118 D HA -0.131 4.510 4.640 0.002 0.000 0.203 118 D C 1.327 177.689 176.300 0.104 0.000 0.969 118 D CA 0.880 54.941 54.000 0.103 0.000 0.842 118 D CB -0.117 40.723 40.800 0.067 0.000 0.957 118 D HN 0.166 nan 8.370 nan 0.000 0.484 119 D N -0.517 119.954 120.400 0.119 0.000 2.144 119 D HA -0.129 4.512 4.640 0.002 0.000 0.200 119 D C 1.820 178.204 176.300 0.140 0.000 0.978 119 D CA 0.364 54.428 54.000 0.107 0.000 0.833 119 D CB -0.451 40.411 40.800 0.103 0.000 0.961 119 D HN 0.427 nan 8.370 nan 0.000 0.470 120 W N 2.143 123.461 121.300 0.031 0.000 2.353 120 W HA -0.176 4.485 4.660 0.001 0.000 0.319 120 W C 1.213 177.748 176.519 0.027 0.000 1.207 120 W CA 1.231 58.595 57.345 0.031 0.000 1.291 120 W CB -0.240 29.236 29.460 0.026 0.000 1.159 120 W HN -0.110 nan 8.180 nan 0.000 0.478 121 D N 0.406 120.903 120.400 0.161 0.000 2.104 121 D HA -0.196 4.445 4.640 0.002 0.000 0.194 121 D C 2.222 178.485 176.300 -0.061 0.000 0.994 121 D CA 2.384 56.415 54.000 0.051 0.000 0.830 121 D CB -0.686 40.195 40.800 0.135 0.000 0.959 121 D HN 0.035 nan 8.370 nan 0.000 0.452 122 K N 0.376 120.761 120.400 -0.025 0.000 2.057 122 K HA -0.073 4.248 4.320 0.002 0.000 0.207 122 K C 2.271 178.828 176.600 -0.072 0.000 1.049 122 K CA 0.790 57.059 56.287 -0.030 0.000 0.931 122 K CB -0.838 31.661 32.500 -0.002 0.000 0.714 122 K HN 0.092 nan 8.250 nan 0.000 0.440 123 V N 1.352 121.198 119.914 -0.113 0.000 2.358 123 V HA -0.180 3.942 4.120 0.002 0.000 0.246 123 V C 2.421 178.391 176.094 -0.207 0.000 1.047 123 V CA 1.817 64.042 62.300 -0.125 0.000 1.035 123 V CB -0.419 31.338 31.823 -0.110 0.000 0.658 123 V HN 0.415 nan 8.190 nan 0.000 0.452 124 I N 0.492 120.849 120.570 -0.355 0.000 2.252 124 I HA -0.185 3.986 4.170 0.002 0.000 0.245 124 I C 2.690 178.703 176.117 -0.173 0.000 1.102 124 I CA 1.843 62.932 61.300 -0.352 0.000 1.385 124 I CB -1.503 36.185 38.000 -0.519 0.000 1.064 124 I HN 0.313 nan 8.210 nan 0.000 0.414 125 A N 0.637 123.385 122.820 -0.120 0.000 1.877 125 A HA -0.132 4.189 4.320 0.002 0.000 0.216 125 A C 2.534 180.099 177.584 -0.032 0.000 1.186 125 A CA 1.871 53.878 52.037 -0.049 0.000 0.620 125 A CB -0.873 18.113 19.000 -0.024 0.000 0.822 125 A HN 0.237 nan 8.150 nan 0.000 0.443 126 V N 0.543 120.434 119.914 -0.039 0.000 2.302 126 V HA -0.176 3.945 4.120 0.002 0.000 0.243 126 V C 2.245 178.322 176.094 -0.028 0.000 1.036 126 V CA 2.093 64.380 62.300 -0.021 0.000 1.020 126 V CB -0.921 30.896 31.823 -0.011 0.000 0.657 126 V HN 0.526 nan 8.190 nan 0.000 0.453 127 N N -0.280 118.387 118.700 -0.055 0.000 2.207 127 N HA -0.032 4.709 4.740 0.002 0.000 0.182 127 N C 1.465 176.931 175.510 -0.073 0.000 1.020 127 N CA 1.045 54.052 53.050 -0.072 0.000 0.858 127 N CB -0.189 38.223 38.487 -0.125 0.000 0.991 127 N HN 0.330 nan 8.380 nan 0.000 0.427 128 L N 0.950 122.126 121.223 -0.080 0.000 2.265 128 L HA 0.209 4.550 4.340 0.002 0.000 0.195 128 L C 2.005 178.886 176.870 0.019 0.000 1.083 128 L CA 1.459 56.267 54.840 -0.054 0.000 0.798 128 L CB -0.828 41.173 42.059 -0.097 0.000 0.989 128 L HN -0.086 nan 8.230 nan 0.000 0.472 129 K N -0.584 119.826 120.400 0.016 0.000 2.063 129 K HA -0.137 4.184 4.320 0.002 0.000 0.208 129 K C 1.916 178.596 176.600 0.134 0.000 1.048 129 K CA 1.577 57.923 56.287 0.099 0.000 0.928 129 K CB -0.649 31.886 32.500 0.058 0.000 0.713 129 K HN 0.481 nan 8.250 nan 0.000 0.442 130 G N -0.149 108.684 108.800 0.054 0.000 2.446 130 G HA2 -0.257 3.704 3.960 0.002 0.000 0.217 130 G HA3 -0.257 3.704 3.960 0.002 0.000 0.217 130 G C 1.441 176.352 174.900 0.017 0.000 1.168 130 G CA 1.484 46.600 45.100 0.027 0.000 0.771 130 G HN 0.354 nan 8.290 nan 0.000 0.551 131 T N 0.614 115.183 114.554 0.025 0.000 2.821 131 T HA -0.087 4.264 4.350 0.002 0.000 0.267 131 T C 1.886 176.606 174.700 0.034 0.000 1.046 131 T CA 1.100 63.207 62.100 0.013 0.000 1.139 131 T CB -0.248 68.623 68.868 0.005 0.000 0.871 131 T HN 0.288 nan 8.240 nan 0.000 0.454 132 F N 1.979 121.906 119.950 -0.039 0.000 2.069 132 F HA -0.040 4.488 4.527 0.001 0.000 0.298 132 F C 1.823 177.605 175.800 -0.030 0.000 1.113 132 F CA 1.243 59.224 58.000 -0.033 0.000 1.214 132 F CB -0.631 38.352 39.000 -0.029 0.000 0.978 132 F HN 0.048 nan 8.300 nan 0.000 0.474 133 L N -0.489 120.554 121.223 -0.299 0.000 2.141 133 L HA -0.176 4.166 4.340 0.002 0.000 0.209 133 L C 2.299 178.992 176.870 -0.295 0.000 1.094 133 L CA 0.747 55.346 54.840 -0.402 0.000 0.763 133 L CB -0.687 41.303 42.059 -0.114 0.000 0.908 133 L HN 0.085 nan 8.230 nan 0.000 0.437 134 V N -1.005 118.798 119.914 -0.185 0.000 2.407 134 V HA -0.202 3.919 4.120 0.002 0.000 0.245 134 V C 2.506 178.504 176.094 -0.160 0.000 1.041 134 V CA 2.037 64.251 62.300 -0.142 0.000 1.040 134 V CB -0.498 31.272 31.823 -0.089 0.000 0.671 134 V HN 0.431 nan 8.190 nan 0.000 0.455 135 T N -0.386 114.068 114.554 -0.166 0.000 2.720 135 T HA -0.316 4.035 4.350 0.002 0.000 0.268 135 T C 1.880 176.463 174.700 -0.195 0.000 1.037 135 T CA 2.111 64.124 62.100 -0.146 0.000 1.144 135 T CB -0.223 68.588 68.868 -0.095 0.000 0.864 135 T HN 0.539 nan 8.240 nan 0.000 0.444 136 Q N 0.504 120.106 119.800 -0.331 0.000 2.016 136 Q HA -0.080 4.261 4.340 0.002 0.000 0.200 136 Q C 2.549 178.416 176.000 -0.223 0.000 0.978 136 Q CA 1.474 57.077 55.803 -0.333 0.000 0.833 136 Q CB -0.303 28.074 28.738 -0.601 0.000 0.895 136 Q HN 0.534 nan 8.270 nan 0.000 0.427 137 A N 0.767 123.458 122.820 -0.214 0.000 1.902 137 A HA -0.110 4.211 4.320 0.002 0.000 0.217 137 A C 2.275 179.783 177.584 -0.126 0.000 1.181 137 A CA 1.687 53.634 52.037 -0.150 0.000 0.623 137 A CB -0.978 17.942 19.000 -0.135 0.000 0.818 137 A HN 0.565 nan 8.150 nan 0.000 0.443 138 A N -0.028 122.715 122.820 -0.127 0.000 1.877 138 A HA 0.126 4.447 4.320 0.002 0.000 0.216 138 A C 2.538 180.061 177.584 -0.102 0.000 1.186 138 A CA 2.279 54.251 52.037 -0.108 0.000 0.620 138 A CB -1.136 17.803 19.000 -0.102 0.000 0.822 138 A HN 1.102 nan 8.150 nan 0.000 0.443 139 A N -0.869 121.885 122.820 -0.110 0.000 1.902 139 A HA -0.226 4.095 4.320 0.002 0.000 0.217 139 A C 2.131 179.640 177.584 -0.127 0.000 1.181 139 A CA 1.747 53.718 52.037 -0.110 0.000 0.623 139 A CB -0.603 18.333 19.000 -0.106 0.000 0.818 139 A HN 0.670 nan 8.150 nan 0.000 0.443 140 Q N -0.709 119.018 119.800 -0.122 0.000 2.050 140 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 140 Q C 2.468 178.410 176.000 -0.096 0.000 0.980 140 Q CA 1.479 57.214 55.803 -0.113 0.000 0.840 140 Q CB -0.402 28.277 28.738 -0.099 0.000 0.898 140 Q HN 0.692 nan 8.270 nan 0.000 0.424 141 A N 0.739 123.508 122.820 -0.086 0.000 1.902 141 A HA -0.168 4.153 4.320 0.002 0.000 0.217 141 A C 2.061 179.606 177.584 -0.065 0.000 1.181 141 A CA 1.157 53.153 52.037 -0.068 0.000 0.623 141 A CB -0.661 18.298 19.000 -0.067 0.000 0.818 141 A HN 0.274 nan 8.150 nan 0.000 0.443 142 L N -0.669 120.510 121.223 -0.074 0.000 2.005 142 L HA -0.142 4.199 4.340 0.002 0.000 0.207 142 L C 2.556 179.384 176.870 -0.070 0.000 1.072 142 L CA 1.155 55.957 54.840 -0.064 0.000 0.744 142 L CB -0.606 41.417 42.059 -0.061 0.000 0.895 142 L HN 0.239 nan 8.230 nan 0.000 0.433 143 V N 0.036 119.879 119.914 -0.118 0.000 2.392 143 V HA -0.293 3.828 4.120 0.002 0.000 0.249 143 V C 2.677 178.718 176.094 -0.088 0.000 1.059 143 V CA 2.095 64.300 62.300 -0.159 0.000 1.051 143 V CB -0.762 30.840 31.823 -0.368 0.000 0.658 143 V HN 0.643 nan 8.190 nan 0.000 0.455 144 S N 0.089 115.742 115.700 -0.078 0.000 2.423 144 S HA -0.119 4.352 4.470 0.002 0.000 0.231 144 S C 1.541 176.123 174.600 -0.028 0.000 1.014 144 S CA 1.236 59.407 58.200 -0.048 0.000 0.965 144 S CB -0.437 62.735 63.200 -0.046 0.000 0.785 144 S HN 0.649 nan 8.310 nan 0.000 0.495 145 N N 1.340 120.023 118.700 -0.029 0.000 2.270 145 N HA 0.177 4.918 4.740 0.002 0.000 0.198 145 N C 1.016 176.521 175.510 -0.009 0.000 1.117 145 N CA 0.673 53.713 53.050 -0.016 0.000 0.845 145 N CB 0.372 38.848 38.487 -0.018 0.000 0.980 145 N HN 0.659 nan 8.380 nan 0.000 0.486 146 G N 1.123 109.920 108.800 -0.005 0.000 2.283 146 G HA2 -0.281 3.680 3.960 0.002 0.000 0.280 146 G HA3 -0.281 3.680 3.960 0.002 0.000 0.280 146 G C 0.003 174.908 174.900 0.009 0.000 1.029 146 G CA 0.156 45.263 45.100 0.011 0.000 0.840 146 G HN 0.368 nan 8.290 nan 0.000 0.505 147 C N 0.105 119.404 119.300 -0.001 0.000 2.411 147 C HA 0.736 5.197 4.460 0.002 0.000 0.330 147 C C 1.026 176.015 174.990 -0.003 0.000 1.224 147 C CA -1.134 57.881 59.018 -0.006 0.000 1.770 147 C CB 1.201 28.931 27.740 -0.017 0.000 2.297 147 C HN 0.609 nan 8.230 nan 0.000 0.507 148 R N 1.173 121.671 120.500 -0.003 0.000 2.577 148 R HA 0.695 5.036 4.340 0.002 0.000 0.269 148 R C 0.281 176.570 176.300 -0.019 0.000 1.084 148 R CA -0.128 55.970 56.100 -0.003 0.000 1.163 148 R CB 0.817 31.116 30.300 -0.002 0.000 1.100 148 R HN 0.968 nan 8.270 nan 0.000 0.547 149 G N -0.734 108.053 108.800 -0.022 0.000 2.550 149 G HA2 0.338 4.299 3.960 0.002 0.000 0.293 149 G HA3 0.338 4.299 3.960 0.002 0.000 0.293 149 G C -1.676 173.200 174.900 -0.040 0.000 1.402 149 G CA -0.415 44.663 45.100 -0.036 0.000 0.784 149 G HN 0.396 nan 8.290 nan 0.000 0.482 150 S N -0.570 115.100 115.700 -0.050 0.000 2.672 150 S HA 0.669 5.140 4.470 0.002 0.000 0.291 150 S C -0.840 173.728 174.600 -0.053 0.000 1.145 150 S CA -0.625 57.542 58.200 -0.055 0.000 1.013 150 S CB 0.477 63.637 63.200 -0.067 0.000 1.017 150 S HN 0.535 nan 8.310 nan 0.000 0.487 151 I N 5.337 125.877 120.570 -0.049 0.000 2.378 151 I HA 0.525 4.696 4.170 0.002 0.000 0.291 151 I C -0.831 175.262 176.117 -0.040 0.000 0.992 151 I CA -0.695 60.576 61.300 -0.047 0.000 1.154 151 I CB 1.676 39.647 38.000 -0.048 0.000 1.315 151 I HN 0.534 nan 8.210 nan 0.000 0.448 152 I N 6.197 126.746 120.570 -0.035 0.000 2.439 152 I HA 0.328 4.499 4.170 0.002 0.000 0.285 152 I C -0.722 175.382 176.117 -0.021 0.000 1.021 152 I CA -0.482 60.803 61.300 -0.025 0.000 1.091 152 I CB 1.438 39.426 38.000 -0.020 0.000 1.242 152 I HN 0.464 nan 8.210 nan 0.000 0.439 153 N N 6.779 125.469 118.700 -0.018 0.000 2.408 153 N HA 0.459 5.200 4.740 0.002 0.000 0.280 153 N C -0.716 174.786 175.510 -0.013 0.000 1.002 153 N CA -0.545 52.494 53.050 -0.018 0.000 0.907 153 N CB 2.234 40.709 38.487 -0.019 0.000 1.161 153 N HN 0.354 nan 8.380 nan 0.000 0.488 154 I N 1.194 121.757 120.570 -0.012 0.000 2.322 154 I HA 0.146 4.318 4.170 0.002 0.000 0.292 154 I C 1.355 177.459 176.117 -0.022 0.000 1.060 154 I CA 0.160 61.457 61.300 -0.005 0.000 1.309 154 I CB 0.294 38.299 38.000 0.008 0.000 1.415 154 I HN 0.410 nan 8.210 nan 0.000 0.492 155 S N 4.758 120.442 115.700 -0.027 0.000 3.651 155 S HA 0.582 5.053 4.470 0.002 0.000 0.201 155 S C 0.199 174.771 174.600 -0.046 0.000 1.028 155 S CA -0.087 58.076 58.200 -0.061 0.000 1.564 155 S CB 1.015 64.182 63.200 -0.055 0.000 0.787 155 S HN 0.723 nan 8.310 nan 0.000 0.627 156 S N -1.249 114.428 115.700 -0.037 0.000 2.586 156 S HA 0.326 4.797 4.470 0.002 0.000 0.277 156 S C 0.013 174.626 174.600 0.021 0.000 1.131 156 S CA -0.427 57.787 58.200 0.023 0.000 0.848 156 S CB 0.649 63.899 63.200 0.083 0.000 1.091 156 S HN 0.570 nan 8.310 nan 0.000 0.453 157 I N 4.170 124.765 120.570 0.043 0.000 2.567 157 I HA -0.023 4.148 4.170 0.002 0.000 0.257 157 I C 1.879 178.023 176.117 0.044 0.000 1.184 157 I CA 1.582 62.902 61.300 0.034 0.000 1.451 157 I CB -0.072 37.947 38.000 0.031 0.000 1.089 157 I HN 0.594 nan 8.210 nan 0.000 0.441 158 V N 0.703 120.664 119.914 0.079 0.000 2.594 158 V HA -0.198 3.923 4.120 0.002 0.000 0.253 158 V C 2.492 178.613 176.094 0.046 0.000 1.069 158 V CA 1.715 64.074 62.300 0.098 0.000 1.082 158 V CB -1.592 30.362 31.823 0.218 0.000 0.680 158 V HN 0.612 nan 8.190 nan 0.000 0.469 159 G N -0.735 108.062 108.800 -0.006 0.000 2.471 159 G HA2 -0.247 3.714 3.960 0.002 0.000 0.219 159 G HA3 -0.247 3.714 3.960 0.002 0.000 0.219 159 G C 1.627 176.520 174.900 -0.010 0.000 1.125 159 G CA 0.851 45.927 45.100 -0.040 0.000 0.775 159 G HN 0.509 nan 8.290 nan 0.000 0.548 160 K N -0.178 120.225 120.400 0.005 0.000 2.276 160 K HA 0.131 4.452 4.320 0.002 0.000 0.198 160 K C 2.065 178.676 176.600 0.017 0.000 1.052 160 K CA 0.993 57.286 56.287 0.009 0.000 0.984 160 K CB 0.280 32.786 32.500 0.009 0.000 0.836 160 K HN 0.261 nan 8.250 nan 0.000 0.490 161 V N -3.619 116.311 119.914 0.026 0.000 3.548 161 V HA 0.437 4.558 4.120 0.002 0.000 0.279 161 V C 0.474 176.592 176.094 0.041 0.000 1.446 161 V CA 0.096 62.414 62.300 0.031 0.000 1.023 161 V CB 0.028 31.869 31.823 0.029 0.000 0.820 161 V HN 0.295 nan 8.190 nan 0.000 0.438 162 G N 1.160 109.991 108.800 0.052 0.000 2.814 162 G HA2 -0.007 3.954 3.960 0.002 0.000 0.677 162 G HA3 -0.007 3.954 3.960 0.002 0.000 0.677 162 G C -0.850 174.097 174.900 0.078 0.000 1.429 162 G CA 0.137 45.279 45.100 0.070 0.000 0.868 162 G HN 1.147 nan 8.290 nan 0.000 0.553 163 N N -1.611 117.144 118.700 0.093 0.000 2.516 163 N HA 0.457 5.199 4.740 0.002 0.000 0.268 163 N C -0.264 175.299 175.510 0.090 0.000 1.096 163 N CA -0.054 53.046 53.050 0.083 0.000 0.954 163 N CB 1.980 40.513 38.487 0.077 0.000 1.676 163 N HN 0.955 nan 8.380 nan 0.000 0.490 164 V N 2.408 122.378 119.914 0.094 0.000 2.599 164 V HA 0.347 4.468 4.120 0.002 0.000 0.300 164 V C 1.676 177.828 176.094 0.098 0.000 1.034 164 V CA 1.532 63.917 62.300 0.141 0.000 1.115 164 V CB 0.441 32.371 31.823 0.179 0.000 0.934 164 V HN 1.030 nan 8.190 nan 0.000 0.485 165 G N 3.843 112.710 108.800 0.111 0.000 2.176 165 G HA2 -0.244 3.717 3.960 0.002 0.000 0.253 165 G HA3 -0.244 3.717 3.960 0.002 0.000 0.253 165 G C 0.326 175.213 174.900 -0.022 0.000 0.979 165 G CA 0.411 45.459 45.100 -0.086 0.000 0.641 165 G HN 0.725 nan 8.290 nan 0.000 0.530 166 Q N -0.145 119.691 119.800 0.059 0.000 2.144 166 Q HA 0.251 4.592 4.340 0.002 0.000 0.305 166 Q C 1.568 177.666 176.000 0.163 0.000 0.876 166 Q CA 0.373 56.234 55.803 0.096 0.000 1.130 166 Q CB 0.519 29.311 28.738 0.089 0.000 1.267 166 Q HN 0.323 nan 8.270 nan 0.000 0.433 167 T N 1.865 116.523 114.554 0.173 0.000 2.680 167 T HA -0.227 4.124 4.350 0.002 0.000 0.268 167 T C 1.698 176.558 174.700 0.267 0.000 1.033 167 T CA 2.267 64.501 62.100 0.224 0.000 1.152 167 T CB -0.157 68.859 68.868 0.246 0.000 0.859 167 T HN 0.549 nan 8.240 nan 0.000 0.452 168 N N 0.589 119.434 118.700 0.240 0.000 2.135 168 N HA -0.117 4.624 4.740 0.002 0.000 0.186 168 N C 1.700 177.165 175.510 -0.076 0.000 1.027 168 N CA 1.400 54.459 53.050 0.016 0.000 0.849 168 N CB -1.158 37.340 38.487 0.019 0.000 1.002 168 N HN 0.490 nan 8.380 nan 0.000 0.425 169 Y N 1.275 121.527 120.300 -0.080 0.000 2.145 169 Y HA 0.013 4.564 4.550 0.002 0.000 0.286 169 Y C 2.683 178.551 175.900 -0.052 0.000 1.145 169 Y CA 1.968 60.023 58.100 -0.076 0.000 1.148 169 Y CB -0.730 37.705 38.460 -0.042 0.000 0.981 169 Y HN 0.179 nan 8.280 nan 0.000 0.507 170 A N 0.479 123.363 122.820 0.107 0.000 1.892 170 A HA -0.225 4.096 4.320 0.002 0.000 0.218 170 A C 2.440 180.002 177.584 -0.036 0.000 1.188 170 A CA 2.326 54.381 52.037 0.031 0.000 0.631 170 A CB -1.603 17.457 19.000 0.101 0.000 0.822 170 A HN 0.616 nan 8.150 nan 0.000 0.447 171 A N 0.225 123.043 122.820 -0.004 0.000 1.883 171 A HA -0.130 4.191 4.320 0.002 0.000 0.217 171 A C 2.561 180.077 177.584 -0.114 0.000 1.186 171 A CA 2.642 54.676 52.037 -0.005 0.000 0.624 171 A CB -1.102 17.955 19.000 0.094 0.000 0.822 171 A HN 1.104 nan 8.150 nan 0.000 0.444 172 S N -0.532 115.036 115.700 -0.221 0.000 2.368 172 S HA -0.151 4.320 4.470 0.002 0.000 0.225 172 S C 1.831 176.293 174.600 -0.230 0.000 1.030 172 S CA 1.452 59.502 58.200 -0.250 0.000 0.999 172 S CB -0.215 62.803 63.200 -0.303 0.000 0.844 172 S HN 0.428 nan 8.310 nan 0.000 0.459 173 K N 1.753 121.977 120.400 -0.294 0.000 2.186 173 K HA 0.356 4.677 4.320 0.002 0.000 0.202 173 K C 2.496 179.011 176.600 -0.142 0.000 1.052 173 K CA 1.051 57.178 56.287 -0.266 0.000 0.965 173 K CB -1.157 31.110 32.500 -0.388 0.000 0.746 173 K HN 0.473 nan 8.250 nan 0.000 0.457 174 A N 1.286 124.044 122.820 -0.103 0.000 1.883 174 A HA -0.101 4.220 4.320 0.002 0.000 0.217 174 A C 2.466 180.022 177.584 -0.047 0.000 1.186 174 A CA 2.175 54.181 52.037 -0.053 0.000 0.624 174 A CB -1.262 17.723 19.000 -0.024 0.000 0.822 174 A HN 0.350 nan 8.150 nan 0.000 0.444 175 G N -0.567 108.200 108.800 -0.056 0.000 2.469 175 G HA2 -0.171 3.790 3.960 0.002 0.000 0.220 175 G HA3 -0.171 3.790 3.960 0.002 0.000 0.220 175 G C 1.491 176.365 174.900 -0.042 0.000 1.136 175 G CA 1.341 46.413 45.100 -0.047 0.000 0.759 175 G HN 0.355 nan 8.290 nan 0.000 0.562 176 V N 1.038 120.917 119.914 -0.059 0.000 2.407 176 V HA -0.140 3.981 4.120 0.002 0.000 0.248 176 V C 2.769 178.847 176.094 -0.027 0.000 1.055 176 V CA 1.502 63.776 62.300 -0.042 0.000 1.049 176 V CB -0.328 31.457 31.823 -0.064 0.000 0.662 176 V HN 0.419 nan 8.190 nan 0.000 0.455 177 I N 0.706 121.256 120.570 -0.033 0.000 2.202 177 I HA -0.129 4.042 4.170 0.002 0.000 0.242 177 I C 2.616 178.725 176.117 -0.013 0.000 1.091 177 I CA 1.705 62.992 61.300 -0.022 0.000 1.368 177 I CB -0.956 37.031 38.000 -0.022 0.000 1.058 177 I HN 0.390 nan 8.210 nan 0.000 0.410 178 G N 1.106 109.898 108.800 -0.013 0.000 2.418 178 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 178 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 178 G C 1.767 176.667 174.900 -0.000 0.000 1.158 178 G CA 0.572 45.667 45.100 -0.008 0.000 0.771 178 G HN 0.375 nan 8.290 nan 0.000 0.545 179 L N 0.560 121.786 121.223 0.004 0.000 2.012 179 L HA -0.114 4.228 4.340 0.002 0.000 0.210 179 L C 2.814 179.702 176.870 0.030 0.000 1.073 179 L CA 2.316 57.174 54.840 0.030 0.000 0.748 179 L CB -0.643 41.446 42.059 0.050 0.000 0.891 179 L HN 0.221 nan 8.230 nan 0.000 0.431 180 T N -0.448 114.115 114.554 0.014 0.000 2.777 180 T HA -0.208 4.143 4.350 0.002 0.000 0.266 180 T C 1.833 176.532 174.700 -0.000 0.000 1.040 180 T CA 1.613 63.716 62.100 0.005 0.000 1.141 180 T CB -0.183 68.682 68.868 -0.005 0.000 0.868 180 T HN 0.472 nan 8.240 nan 0.000 0.444 181 Q N 0.357 120.155 119.800 -0.003 0.000 2.050 181 Q HA -0.106 4.235 4.340 0.002 0.000 0.202 181 Q C 2.636 178.634 176.000 -0.003 0.000 0.980 181 Q CA 1.640 57.439 55.803 -0.007 0.000 0.840 181 Q CB -0.335 28.399 28.738 -0.008 0.000 0.898 181 Q HN 0.453 nan 8.270 nan 0.000 0.424 182 T N 0.736 115.294 114.554 0.006 0.000 2.737 182 T HA -0.128 4.223 4.350 0.002 0.000 0.265 182 T C 1.902 176.614 174.700 0.019 0.000 1.038 182 T CA 1.137 63.245 62.100 0.012 0.000 1.144 182 T CB -0.355 68.522 68.868 0.017 0.000 0.866 182 T HN 0.396 nan 8.240 nan 0.000 0.434 183 A N 1.741 124.577 122.820 0.026 0.000 1.892 183 A HA -0.007 4.314 4.320 0.002 0.000 0.218 183 A C 2.667 180.260 177.584 0.014 0.000 1.188 183 A CA 2.145 54.198 52.037 0.027 0.000 0.631 183 A CB -1.273 17.741 19.000 0.025 0.000 0.822 183 A HN 0.522 nan 8.150 nan 0.000 0.447 184 A N -0.542 122.279 122.820 0.000 0.000 1.892 184 A HA -0.235 4.086 4.320 0.002 0.000 0.218 184 A C 2.270 179.848 177.584 -0.010 0.000 1.188 184 A CA 2.040 54.069 52.037 -0.012 0.000 0.631 184 A CB -0.504 18.479 19.000 -0.027 0.000 0.822 184 A HN 0.572 nan 8.150 nan 0.000 0.447 185 R N -0.308 120.188 120.500 -0.007 0.000 2.115 185 R HA -0.098 4.243 4.340 0.002 0.000 0.230 185 R C 1.879 178.182 176.300 0.005 0.000 1.111 185 R CA 1.527 57.622 56.100 -0.009 0.000 0.976 185 R CB -0.170 30.125 30.300 -0.008 0.000 0.870 185 R HN 0.694 nan 8.270 nan 0.000 0.445 186 E N -0.206 120.009 120.200 0.024 0.000 2.285 186 E HA -0.090 4.261 4.350 0.002 0.000 0.194 186 E C 1.536 178.193 176.600 0.095 0.000 0.997 186 E CA 0.693 57.123 56.400 0.050 0.000 0.845 186 E CB 0.267 30.001 29.700 0.058 0.000 0.782 186 E HN 0.383 nan 8.360 nan 0.000 0.491 187 L N -0.449 120.823 121.223 0.082 0.000 2.638 187 L HA 0.212 4.553 4.340 0.002 0.000 0.232 187 L C 2.320 179.242 176.870 0.087 0.000 1.099 187 L CA 0.117 55.040 54.840 0.138 0.000 0.883 187 L CB 0.062 42.164 42.059 0.071 0.000 1.136 187 L HN 0.126 nan 8.230 nan 0.000 0.492 188 G N 1.894 110.706 108.800 0.020 0.000 2.469 188 G HA2 -0.304 3.657 3.960 0.002 0.000 0.219 188 G HA3 -0.304 3.657 3.960 0.002 0.000 0.219 188 G C 1.646 176.527 174.900 -0.033 0.000 1.150 188 G CA 1.076 46.168 45.100 -0.013 0.000 0.763 188 G HN 0.504 nan 8.290 nan 0.000 0.561 189 R N -0.602 119.845 120.500 -0.088 0.000 2.241 189 R HA -0.023 4.318 4.340 0.002 0.000 0.224 189 R C 1.466 177.606 176.300 -0.266 0.000 1.101 189 R CA 1.416 57.402 56.100 -0.190 0.000 0.995 189 R CB -0.539 29.601 30.300 -0.268 0.000 0.870 189 R HN 0.401 nan 8.270 nan 0.000 0.463 190 H N 0.135 119.198 119.070 -0.012 0.000 2.529 190 H HA 0.183 4.740 4.556 0.002 0.000 0.277 190 H C 0.833 176.152 175.328 -0.015 0.000 1.004 190 H CA 0.538 56.578 56.048 -0.013 0.000 1.167 190 H CB 0.899 30.651 29.762 -0.016 0.000 1.445 190 H HN 0.573 nan 8.280 nan 0.000 0.554 191 G N 1.689 110.524 108.800 0.060 0.000 2.176 191 G HA2 -0.267 3.694 3.960 0.002 0.000 0.252 191 G HA3 -0.267 3.694 3.960 0.002 0.000 0.252 191 G C 0.030 174.946 174.900 0.027 0.000 1.024 191 G CA 0.169 45.289 45.100 0.033 0.000 0.755 191 G HN 0.360 nan 8.290 nan 0.000 0.507 192 I N 0.125 120.716 120.570 0.035 0.000 2.389 192 I HA 0.461 4.632 4.170 0.002 0.000 0.288 192 I C 0.703 176.815 176.117 -0.007 0.000 0.999 192 I CA -0.931 60.374 61.300 0.009 0.000 1.129 192 I CB 1.433 39.440 38.000 0.011 0.000 1.288 192 I HN 0.003 nan 8.210 nan 0.000 0.444 193 R N 3.996 124.480 120.500 -0.027 0.000 2.457 193 R HA 0.660 5.001 4.340 0.002 0.000 0.284 193 R C -1.081 175.195 176.300 -0.040 0.000 1.024 193 R CA -0.524 55.552 56.100 -0.041 0.000 1.025 193 R CB 1.869 32.135 30.300 -0.057 0.000 1.063 193 R HN 0.579 nan 8.270 nan 0.000 0.493 194 C N 2.581 121.858 119.300 -0.039 0.000 2.551 194 C HA 0.536 4.997 4.460 0.002 0.000 0.332 194 C C -1.384 173.587 174.990 -0.032 0.000 1.139 194 C CA -0.516 58.482 59.018 -0.033 0.000 1.328 194 C CB 0.755 28.481 27.740 -0.023 0.000 1.903 194 C HN 0.837 nan 8.230 nan 0.000 0.459 195 N N 2.410 121.093 118.700 -0.028 0.000 2.494 195 N HA 0.516 5.257 4.740 0.002 0.000 0.270 195 N C -1.403 174.099 175.510 -0.013 0.000 1.285 195 N CA -0.436 52.602 53.050 -0.021 0.000 0.812 195 N CB 2.476 40.950 38.487 -0.023 0.000 1.557 195 N HN 0.616 nan 8.380 nan 0.000 0.487 196 S N 0.222 115.919 115.700 -0.006 0.000 2.537 196 S HA 0.609 5.081 4.470 0.002 0.000 0.301 196 S C -0.370 174.235 174.600 0.008 0.000 1.092 196 S CA -0.602 57.595 58.200 -0.004 0.000 1.048 196 S CB 1.737 64.931 63.200 -0.009 0.000 1.053 196 S HN 0.237 nan 8.310 nan 0.000 0.501 197 V N 3.492 123.411 119.914 0.009 0.000 2.417 197 V HA 0.429 4.550 4.120 0.002 0.000 0.291 197 V C -1.148 174.955 176.094 0.014 0.000 1.024 197 V CA -0.679 61.633 62.300 0.020 0.000 0.861 197 V CB 1.374 33.213 31.823 0.027 0.000 0.985 197 V HN 0.607 nan 8.190 nan 0.000 0.436 198 L N 8.130 129.364 121.223 0.017 0.000 2.371 198 L HA 0.483 4.824 4.340 0.002 0.000 0.262 198 L C -2.372 174.512 176.870 0.023 0.000 1.054 198 L CA -1.821 53.029 54.840 0.016 0.000 0.924 198 L CB 0.766 42.832 42.059 0.012 0.000 1.295 198 L HN 0.415 nan 8.230 nan 0.000 0.441 199 P HA 0.222 nan 4.420 nan 0.000 0.272 199 P C 0.501 177.822 177.300 0.035 0.000 1.223 199 P CA -0.123 62.996 63.100 0.032 0.000 0.784 199 P CB 1.079 32.802 31.700 0.039 0.000 0.923 200 G N 0.486 109.300 108.800 0.022 0.000 3.311 200 G HA2 0.438 4.399 3.960 0.002 0.000 0.169 200 G HA3 0.438 4.399 3.960 0.002 0.000 0.169 200 G C -0.514 174.398 174.900 0.021 0.000 1.852 200 G CA -0.242 44.869 45.100 0.018 0.000 1.010 200 G HN 0.419 nan 8.290 nan 0.000 0.530 201 F N 0.890 120.845 119.950 0.007 0.000 2.350 201 F HA 0.695 5.223 4.527 0.002 0.000 0.365 201 F C -0.533 175.274 175.800 0.011 0.000 1.122 201 F CA -1.052 56.952 58.000 0.006 0.000 1.139 201 F CB 0.153 39.152 39.000 -0.001 0.000 1.220 201 F HN 0.121 nan 8.300 nan 0.000 0.499 202 I N 3.991 124.570 120.570 0.016 0.000 2.389 202 I HA 0.498 4.669 4.170 0.002 0.000 0.288 202 I C 0.607 176.734 176.117 0.017 0.000 0.999 202 I CA -1.650 59.663 61.300 0.022 0.000 1.129 202 I CB 0.975 38.990 38.000 0.026 0.000 1.288 202 I HN 0.727 nan 8.210 nan 0.000 0.444 203 A N 5.646 128.479 122.820 0.021 0.000 2.505 203 A HA 0.499 4.820 4.320 0.002 0.000 0.271 203 A C 0.625 178.215 177.584 0.010 0.000 1.112 203 A CA 0.309 52.354 52.037 0.014 0.000 0.781 203 A CB -0.443 18.568 19.000 0.019 0.000 1.059 203 A HN 0.891 nan 8.150 nan 0.000 0.508 204 T N -0.207 114.349 114.554 0.004 0.000 2.731 204 T HA 0.636 4.987 4.350 0.002 0.000 0.300 204 T C -2.677 172.021 174.700 -0.004 0.000 1.283 204 T CA -1.107 60.994 62.100 0.002 0.000 1.005 204 T CB 1.305 70.177 68.868 0.005 0.000 1.420 204 T HN 0.076 nan 8.240 nan 0.000 0.503 205 P HA 0.067 nan 4.420 nan 0.000 0.222 205 P C 1.705 178.996 177.300 -0.015 0.000 1.147 205 P CA 0.626 63.721 63.100 -0.008 0.000 0.790 205 P CB -0.036 31.662 31.700 -0.005 0.000 0.780 206 M N -0.132 119.459 119.600 -0.016 0.000 2.065 206 M HA -0.136 4.345 4.480 0.002 0.000 0.259 206 M C 1.563 177.836 176.300 -0.045 0.000 1.069 206 M CA 2.584 57.866 55.300 -0.030 0.000 1.110 206 M CB -0.613 31.971 32.600 -0.026 0.000 1.328 206 M HN -0.002 nan 8.290 nan 0.000 0.405 207 T N -2.689 111.844 114.554 -0.036 0.000 3.107 207 T HA 0.181 4.533 4.350 0.002 0.000 0.249 207 T C 1.777 176.460 174.700 -0.028 0.000 1.096 207 T CA 0.739 62.815 62.100 -0.040 0.000 1.012 207 T CB -0.368 68.482 68.868 -0.030 0.000 0.977 207 T HN 0.558 nan 8.240 nan 0.000 0.527 208 Q N 1.325 121.112 119.800 -0.022 0.000 2.291 208 Q HA 0.100 4.441 4.340 0.002 0.000 0.206 208 Q C 2.368 178.356 176.000 -0.019 0.000 0.976 208 Q CA 1.829 57.623 55.803 -0.016 0.000 0.875 208 Q CB -1.346 27.385 28.738 -0.012 0.000 0.927 208 Q HN 0.908 nan 8.270 nan 0.000 0.450 209 K N -0.298 120.086 120.400 -0.026 0.000 2.418 209 K HA 0.425 4.746 4.320 0.002 0.000 0.195 209 K C 1.040 177.622 176.600 -0.030 0.000 1.035 209 K CA 0.644 56.914 56.287 -0.027 0.000 1.003 209 K CB -0.496 31.985 32.500 -0.033 0.000 0.793 209 K HN 0.458 nan 8.250 nan 0.000 0.494 210 V N 3.699 123.593 119.914 -0.033 0.000 2.529 210 V HA 0.120 4.241 4.120 0.002 0.000 0.292 210 V C -1.903 174.179 176.094 -0.020 0.000 1.028 210 V CA -1.579 60.702 62.300 -0.032 0.000 1.074 210 V CB 0.846 32.648 31.823 -0.035 0.000 0.958 210 V HN 0.493 nan 8.190 nan 0.000 0.481 211 P HA 0.239 nan 4.420 nan 0.000 0.272 211 P C 0.447 177.743 177.300 -0.006 0.000 1.230 211 P CA -0.040 63.054 63.100 -0.010 0.000 0.788 211 P CB 0.816 32.512 31.700 -0.008 0.000 0.949 212 Q N 1.461 121.260 119.800 -0.002 0.000 2.245 212 Q HA -0.042 4.299 4.340 0.002 0.000 0.201 212 Q C 2.308 178.310 176.000 0.003 0.000 0.955 212 Q CA 2.271 58.075 55.803 0.001 0.000 0.870 212 Q CB -1.518 27.221 28.738 0.002 0.000 0.945 212 Q HN 0.625 nan 8.270 nan 0.000 0.461 213 K N 0.117 120.519 120.400 0.003 0.000 2.211 213 K HA 0.338 4.659 4.320 0.002 0.000 0.203 213 K C 2.344 178.948 176.600 0.007 0.000 1.050 213 K CA 1.648 57.938 56.287 0.006 0.000 0.945 213 K CB -1.363 31.141 32.500 0.007 0.000 0.732 213 K HN 1.032 nan 8.250 nan 0.000 0.451 214 V N 0.141 120.058 119.914 0.005 0.000 2.426 214 V HA 0.313 4.434 4.120 0.002 0.000 0.242 214 V C 2.850 178.946 176.094 0.003 0.000 1.036 214 V CA 1.787 64.090 62.300 0.005 0.000 1.044 214 V CB -0.914 30.911 31.823 0.002 0.000 0.688 214 V HN 0.390 nan 8.190 nan 0.000 0.462 215 V N 1.054 120.969 119.914 0.001 0.000 2.453 215 V HA -0.298 3.823 4.120 0.002 0.000 0.252 215 V C 2.134 178.232 176.094 0.007 0.000 1.068 215 V CA 4.130 66.431 62.300 0.002 0.000 1.070 215 V CB -1.628 30.196 31.823 0.001 0.000 0.664 215 V HN 0.685 nan 8.190 nan 0.000 0.461 216 D N 0.104 120.509 120.400 0.007 0.000 2.097 216 D HA -0.083 4.558 4.640 0.002 0.000 0.197 216 D C 2.393 178.698 176.300 0.009 0.000 0.984 216 D CA 2.813 56.819 54.000 0.010 0.000 0.826 216 D CB -0.485 40.321 40.800 0.009 0.000 0.973 216 D HN 0.757 nan 8.370 nan 0.000 0.460 217 K N -0.135 120.270 120.400 0.008 0.000 2.147 217 K HA 0.256 4.577 4.320 0.002 0.000 0.205 217 K C 2.650 179.254 176.600 0.006 0.000 1.049 217 K CA 1.941 58.233 56.287 0.008 0.000 0.936 217 K CB -1.639 30.866 32.500 0.010 0.000 0.722 217 K HN 1.121 nan 8.250 nan 0.000 0.446 218 I N 0.823 121.396 120.570 0.005 0.000 2.226 218 I HA -0.190 3.981 4.170 0.002 0.000 0.245 218 I C 2.718 178.834 176.117 -0.001 0.000 1.100 218 I CA 2.785 64.087 61.300 0.002 0.000 1.374 218 I CB -1.711 36.289 38.000 0.001 0.000 1.057 218 I HN 0.496 nan 8.210 nan 0.000 0.413 219 T N 0.569 115.125 114.554 0.003 0.000 2.803 219 T HA -0.070 4.281 4.350 0.002 0.000 0.269 219 T C 2.239 176.939 174.700 0.000 0.000 1.052 219 T CA 2.021 64.122 62.100 0.003 0.000 1.136 219 T CB -0.540 68.339 68.868 0.018 0.000 0.864 219 T HN 0.935 nan 8.240 nan 0.000 0.467 220 E N 0.474 120.676 120.200 0.003 0.000 2.268 220 E HA 0.115 4.466 4.350 0.002 0.000 0.195 220 E C 1.917 178.515 176.600 -0.003 0.000 0.995 220 E CA 1.390 57.791 56.400 0.002 0.000 0.836 220 E CB -1.094 28.609 29.700 0.005 0.000 0.763 220 E HN 0.735 nan 8.360 nan 0.000 0.491 221 M N 0.003 119.601 119.600 -0.005 0.000 2.494 221 M HA 0.551 5.032 4.480 0.002 0.000 0.232 221 M C 0.956 177.246 176.300 -0.017 0.000 1.137 221 M CA 0.269 55.565 55.300 -0.007 0.000 1.012 221 M CB -0.620 31.979 32.600 -0.003 0.000 1.567 221 M HN 0.305 nan 8.290 nan 0.000 0.486 222 I N 1.048 121.603 120.570 -0.027 0.000 2.328 222 I HA 0.274 4.445 4.170 0.002 0.000 0.287 222 I C -1.688 174.398 176.117 -0.051 0.000 1.012 222 I CA -1.882 59.388 61.300 -0.050 0.000 1.195 222 I CB 1.645 39.597 38.000 -0.080 0.000 1.350 222 I HN 0.052 nan 8.210 nan 0.000 0.464 223 P HA -0.182 nan 4.420 nan 0.000 0.217 223 P C 1.595 178.869 177.300 -0.043 0.000 1.151 223 P CA 1.426 64.505 63.100 -0.034 0.000 0.849 223 P CB 0.117 31.799 31.700 -0.030 0.000 0.787 224 M N -2.662 116.885 119.600 -0.088 0.000 2.557 224 M HA 0.150 4.632 4.480 0.002 0.000 0.259 224 M C 1.482 177.734 176.300 -0.079 0.000 1.086 224 M CA 1.277 56.512 55.300 -0.109 0.000 1.096 224 M CB -1.772 30.691 32.600 -0.229 0.000 1.424 224 M HN 0.170 nan 8.290 nan 0.000 0.488 225 G N 1.349 110.101 108.800 -0.079 0.000 2.143 225 G HA2 -0.256 3.705 3.960 0.002 0.000 0.249 225 G HA3 -0.256 3.705 3.960 0.002 0.000 0.249 225 G C -0.019 174.931 174.900 0.084 0.000 0.981 225 G CA 0.802 45.910 45.100 0.013 0.000 0.665 225 G HN 0.749 nan 8.290 nan 0.000 0.528 226 H N -2.775 116.295 119.070 0.001 0.000 3.003 226 H HA 0.700 5.257 4.556 0.002 0.000 0.327 226 H C -0.118 175.211 175.328 0.001 0.000 1.353 226 H CA -1.390 54.658 56.048 0.000 0.000 1.142 226 H CB 0.364 30.126 29.762 -0.000 0.000 1.864 226 H HN 0.207 nan 8.280 nan 0.000 0.529 227 L N 1.166 122.477 121.223 0.146 0.000 2.472 227 L HA 0.461 4.802 4.340 0.002 0.000 0.260 227 L C 1.278 178.254 176.870 0.178 0.000 1.209 227 L CA -0.022 54.870 54.840 0.087 0.000 0.817 227 L CB 0.421 42.520 42.059 0.067 0.000 1.106 227 L HN 0.926 nan 8.230 nan 0.000 0.479 228 G N -0.360 108.490 108.800 0.084 0.000 2.528 228 G HA2 0.200 4.161 3.960 0.002 0.000 0.289 228 G HA3 0.200 4.161 3.960 0.002 0.000 0.289 228 G C -1.215 173.735 174.900 0.083 0.000 1.192 228 G CA -0.345 44.813 45.100 0.097 0.000 0.921 228 G HN 0.653 nan 8.290 nan 0.000 0.512 229 D N 0.126 120.570 120.400 0.074 0.000 2.252 229 D HA 0.302 4.943 4.640 0.002 0.000 0.245 229 D C -1.555 174.766 176.300 0.035 0.000 1.009 229 D CA -1.786 52.241 54.000 0.045 0.000 0.870 229 D CB 2.867 43.689 40.800 0.036 0.000 1.251 229 D HN -0.065 nan 8.370 nan 0.000 0.460 230 P HA -0.146 nan 4.420 nan 0.000 0.217 230 P C 1.040 178.354 177.300 0.022 0.000 1.148 230 P CA 1.749 64.862 63.100 0.022 0.000 0.828 230 P CB 0.182 31.892 31.700 0.016 0.000 0.783 231 E N 0.255 120.467 120.200 0.020 0.000 2.160 231 E HA -0.256 4.095 4.350 0.002 0.000 0.195 231 E C 1.669 178.284 176.600 0.025 0.000 0.991 231 E CA 1.706 58.117 56.400 0.019 0.000 0.810 231 E CB -1.582 28.127 29.700 0.015 0.000 0.742 231 E HN 0.334 nan 8.360 nan 0.000 0.466 232 D N -0.109 120.310 120.400 0.032 0.000 2.144 232 D HA -0.084 4.557 4.640 0.002 0.000 0.200 232 D C 2.105 178.424 176.300 0.032 0.000 0.978 232 D CA 1.473 55.494 54.000 0.035 0.000 0.833 232 D CB -0.010 40.818 40.800 0.046 0.000 0.961 232 D HN 0.382 nan 8.370 nan 0.000 0.470 233 V N 1.491 121.424 119.914 0.031 0.000 2.379 233 V HA -0.142 3.979 4.120 0.002 0.000 0.245 233 V C 2.579 178.693 176.094 0.035 0.000 1.044 233 V CA 1.460 63.780 62.300 0.032 0.000 1.036 233 V CB -0.726 31.115 31.823 0.030 0.000 0.664 233 V HN 0.135 nan 8.190 nan 0.000 0.453 234 A N 0.229 123.067 122.820 0.030 0.000 1.917 234 A HA -0.297 4.024 4.320 0.002 0.000 0.219 234 A C 1.979 179.587 177.584 0.040 0.000 1.182 234 A CA 2.229 54.284 52.037 0.029 0.000 0.633 234 A CB -0.712 18.301 19.000 0.021 0.000 0.819 234 A HN 0.528 nan 8.150 nan 0.000 0.448 235 D N -0.335 120.090 120.400 0.040 0.000 2.123 235 D HA -0.116 4.525 4.640 0.002 0.000 0.196 235 D C 2.038 178.387 176.300 0.081 0.000 0.992 235 D CA 1.553 55.583 54.000 0.049 0.000 0.833 235 D CB -0.417 40.401 40.800 0.029 0.000 0.954 235 D HN 0.261 nan 8.370 nan 0.000 0.455 236 V N 0.475 120.436 119.914 0.078 0.000 2.427 236 V HA -0.166 3.955 4.120 0.002 0.000 0.248 236 V C 2.637 178.823 176.094 0.153 0.000 1.051 236 V CA 0.825 63.201 62.300 0.126 0.000 1.048 236 V CB -0.386 31.491 31.823 0.091 0.000 0.666 236 V HN 0.053 nan 8.190 nan 0.000 0.456 237 V N 0.558 120.526 119.914 0.089 0.000 2.343 237 V HA -0.249 3.872 4.120 0.002 0.000 0.247 237 V C 2.736 178.865 176.094 0.059 0.000 1.051 237 V CA 2.016 64.351 62.300 0.059 0.000 1.036 237 V CB -1.115 30.727 31.823 0.032 0.000 0.654 237 V HN 0.553 nan 8.190 nan 0.000 0.451 238 A N -0.351 122.515 122.820 0.076 0.000 1.902 238 A HA -0.235 4.086 4.320 0.002 0.000 0.217 238 A C 2.106 179.751 177.584 0.103 0.000 1.181 238 A CA 1.960 54.040 52.037 0.070 0.000 0.623 238 A CB -0.700 18.342 19.000 0.070 0.000 0.818 238 A HN 0.537 nan 8.150 nan 0.000 0.443 239 F N 0.696 120.648 119.950 0.004 0.000 2.102 239 F HA -0.134 4.394 4.527 0.001 0.000 0.298 239 F C 1.802 177.606 175.800 0.006 0.000 1.105 239 F CA 1.732 59.735 58.000 0.006 0.000 1.239 239 F CB -0.346 38.659 39.000 0.008 0.000 0.991 239 F HN 0.132 nan 8.300 nan 0.000 0.474 240 L N -0.222 120.924 121.223 -0.128 0.000 2.217 240 L HA -0.092 4.249 4.340 0.002 0.000 0.211 240 L C 2.668 179.430 176.870 -0.181 0.000 1.107 240 L CA 0.855 55.551 54.840 -0.241 0.000 0.783 240 L CB -1.026 40.990 42.059 -0.072 0.000 0.919 240 L HN 0.269 nan 8.230 nan 0.000 0.442 241 A N -0.297 122.461 122.820 -0.103 0.000 1.968 241 A HA -0.060 4.261 4.320 0.002 0.000 0.217 241 A C 1.578 179.109 177.584 -0.088 0.000 1.169 241 A CA 0.979 52.971 52.037 -0.076 0.000 0.638 241 A CB -0.336 18.642 19.000 -0.038 0.000 0.812 241 A HN 0.453 nan 8.150 nan 0.000 0.446 242 S N -0.977 114.660 115.700 -0.106 0.000 2.652 242 S HA 0.279 4.750 4.470 0.002 0.000 0.270 242 S C 0.525 175.053 174.600 -0.121 0.000 1.243 242 S CA -0.345 57.806 58.200 -0.081 0.000 0.999 242 S CB 0.825 64.006 63.200 -0.032 0.000 0.973 242 S HN 0.249 nan 8.310 nan 0.000 0.544 243 E N 0.455 120.613 120.200 -0.069 0.000 2.472 243 E HA -0.063 4.288 4.350 0.002 0.000 0.200 243 E C 0.680 177.244 176.600 -0.060 0.000 1.046 243 E CA 0.416 56.780 56.400 -0.060 0.000 0.871 243 E CB -0.386 29.298 29.700 -0.026 0.000 0.806 243 E HN 0.627 nan 8.360 nan 0.000 0.533 244 D N -0.119 120.244 120.400 -0.061 0.000 2.263 244 D HA -0.087 4.554 4.640 0.002 0.000 0.208 244 D C 1.273 177.489 176.300 -0.141 0.000 0.971 244 D CA 0.842 54.846 54.000 0.006 0.000 0.867 244 D CB 0.001 40.919 40.800 0.196 0.000 0.929 244 D HN 0.111 nan 8.370 nan 0.000 0.492 245 S N -1.136 114.297 115.700 -0.445 0.000 2.561 245 S HA 0.284 4.755 4.470 0.002 0.000 0.245 245 S C 1.738 176.225 174.600 -0.188 0.000 1.001 245 S CA -0.197 57.699 58.200 -0.507 0.000 1.002 245 S CB 0.531 63.172 63.200 -0.931 0.000 0.805 245 S HN 0.112 nan 8.310 nan 0.000 0.458 246 G N 0.417 109.171 108.800 -0.077 0.000 2.535 246 G HA2 -0.144 3.817 3.960 0.002 0.000 0.218 246 G HA3 -0.144 3.817 3.960 0.002 0.000 0.218 246 G C 0.655 175.613 174.900 0.097 0.000 1.122 246 G CA 0.432 45.529 45.100 -0.005 0.000 0.769 246 G HN 0.615 nan 8.290 nan 0.000 0.549 247 Y N 0.378 120.648 120.300 -0.050 0.000 2.636 247 Y HA 0.489 5.040 4.550 0.001 0.000 0.260 247 Y C 0.342 176.229 175.900 -0.022 0.000 1.177 247 Y CA -1.633 56.451 58.100 -0.026 0.000 1.209 247 Y CB 0.269 38.725 38.460 -0.007 0.000 1.166 247 Y HN -0.043 nan 8.280 nan 0.000 0.531 248 I N 0.884 121.433 120.570 -0.035 0.000 2.328 248 I HA 0.308 4.479 4.170 0.002 0.000 0.287 248 I C -0.030 176.027 176.117 -0.100 0.000 1.012 248 I CA -0.277 60.981 61.300 -0.070 0.000 1.195 248 I CB 1.428 39.405 38.000 -0.037 0.000 1.350 248 I HN -0.061 nan 8.210 nan 0.000 0.464 249 T N 3.335 117.817 114.554 -0.120 0.000 2.894 249 T HA 0.564 4.915 4.350 0.002 0.000 0.309 249 T C 0.422 175.076 174.700 -0.077 0.000 1.208 249 T CA 0.349 62.393 62.100 -0.093 0.000 1.016 249 T CB 1.609 70.417 68.868 -0.099 0.000 1.192 249 T HN 0.921 nan 8.240 nan 0.000 0.491 250 G N 1.834 110.603 108.800 -0.052 0.000 2.143 250 G HA2 -0.179 3.782 3.960 0.002 0.000 0.248 250 G HA3 -0.179 3.782 3.960 0.002 0.000 0.248 250 G C 0.261 175.144 174.900 -0.029 0.000 0.991 250 G CA 0.744 45.821 45.100 -0.038 0.000 0.689 250 G HN 0.998 nan 8.290 nan 0.000 0.522 251 T N -0.629 113.911 114.554 -0.024 0.000 2.883 251 T HA 0.777 5.128 4.350 0.002 0.000 0.284 251 T C 0.076 174.776 174.700 -0.000 0.000 1.041 251 T CA 0.575 62.669 62.100 -0.010 0.000 1.007 251 T CB 1.503 70.368 68.868 -0.004 0.000 1.220 251 T HN 1.154 nan 8.240 nan 0.000 0.552 252 S N 0.694 116.399 115.700 0.008 0.000 2.521 252 S HA 0.730 5.201 4.470 0.002 0.000 0.295 252 S C -1.133 173.482 174.600 0.025 0.000 1.098 252 S CA -0.716 57.491 58.200 0.012 0.000 0.999 252 S CB 1.447 64.650 63.200 0.005 0.000 1.034 252 S HN 0.503 nan 8.310 nan 0.000 0.483 253 V N 2.657 122.592 119.914 0.034 0.000 2.417 253 V HA 0.398 4.519 4.120 0.002 0.000 0.291 253 V C -0.111 176.001 176.094 0.030 0.000 1.024 253 V CA -0.630 61.697 62.300 0.044 0.000 0.861 253 V CB 1.250 33.118 31.823 0.076 0.000 0.985 253 V HN 0.956 nan 8.190 nan 0.000 0.436 254 E N 3.246 123.459 120.200 0.022 0.000 2.227 254 E HA 0.463 4.814 4.350 0.002 0.000 0.282 254 E C -0.917 175.689 176.600 0.011 0.000 1.015 254 E CA -0.421 55.988 56.400 0.015 0.000 0.823 254 E CB 1.875 31.581 29.700 0.010 0.000 1.081 254 E HN 0.480 nan 8.360 nan 0.000 0.396 255 V N 3.105 123.026 119.914 0.012 0.000 2.313 255 V HA 0.125 4.246 4.120 0.002 0.000 0.262 255 V C 0.596 176.690 176.094 -0.000 0.000 1.011 255 V CA -0.367 61.937 62.300 0.007 0.000 0.858 255 V CB 0.374 32.208 31.823 0.017 0.000 1.104 255 V HN 0.910 nan 8.190 nan 0.000 0.456 256 T N -2.409 112.138 114.554 -0.012 0.000 3.058 256 T HA 0.326 4.677 4.350 0.002 0.000 0.278 256 T C 1.482 176.153 174.700 -0.048 0.000 0.974 256 T CA 0.666 62.754 62.100 -0.020 0.000 0.893 256 T CB 0.768 69.629 68.868 -0.011 0.000 1.138 256 T HN 1.261 nan 8.240 nan 0.000 0.529 257 G N 1.209 109.972 108.800 -0.062 0.000 2.168 257 G HA2 0.107 4.068 3.960 0.002 0.000 0.257 257 G HA3 0.107 4.068 3.960 0.002 0.000 0.257 257 G C 1.181 176.036 174.900 -0.076 0.000 0.997 257 G CA 0.527 45.567 45.100 -0.101 0.000 0.708 257 G HN 1.869 nan 8.290 nan 0.000 0.520 258 G N -1.769 107.004 108.800 -0.046 0.000 2.141 258 G HA2 0.010 3.971 3.960 0.002 0.000 0.242 258 G HA3 0.010 3.971 3.960 0.002 0.000 0.242 258 G C 0.583 175.467 174.900 -0.027 0.000 0.982 258 G CA 0.469 45.550 45.100 -0.032 0.000 0.662 258 G HN 2.006 nan 8.290 nan 0.000 0.527 259 L N 0.743 121.948 121.223 -0.029 0.000 2.678 259 L HA 0.479 4.820 4.340 0.002 0.000 0.285 259 L C 1.036 177.900 176.870 -0.009 0.000 1.233 259 L CA 2.212 57.040 54.840 -0.021 0.000 0.920 259 L CB -0.919 41.130 42.059 -0.016 0.000 1.176 259 L HN 2.243 nan 8.230 nan 0.000 0.495 260 F N 0.000 119.946 119.950 -0.007 0.000 2.286 260 F HA 0.000 4.528 4.527 0.002 0.000 0.279 260 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 260 F CB 0.000 39.003 39.000 0.005 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574