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 3nqk_1_A DATA FIRST_RESID 31 DATA SEQUENCE QYVSFKAPIA SGSDGVTTIY VRYKDNGKVT YQLPIIVSGS TVNSQDRDIH DATA SEQUENCE IAVDKDTLKT LNIERFSLYR PELWYTEXEE DKYEFPETVH IPAGSCVELL DATA SEQUENCE NIDFNLQDID XLEKWVLPLT IVDDGSYAYQ XXXXKNYAKA LLKVVPFNNY DATA SEQUENCE SGSYTASSXK VYTYINGKPD TNARTTDKRT GYVVDNNSIF FYAGLINEDX DATA SEQUENCE DKDXRKKYKI NVHFKEDGTL DXKQDDPSNE XEFELIGTPT YSSTSVXDAT DATA SEQUENCE RPYLERRYVQ IXFEYDFQDF TYGGSGTEVI PIKYRVAGSX TLLRNINTQI DATA SEQUENCE PDEDQQIEW 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.085 176.000 0.141 0.000 1.003 31 Q CA 0.000 55.854 55.803 0.085 0.000 1.022 31 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 32 Y N 1.505 121.799 120.300 -0.010 0.000 2.364 32 Y HA 0.608 5.161 4.550 0.004 0.000 0.340 32 Y C -1.160 174.714 175.900 -0.042 0.000 0.975 32 Y CA -0.602 57.490 58.100 -0.013 0.000 1.089 32 Y CB 1.372 39.826 38.460 -0.009 0.000 1.192 32 Y HN 0.412 nan 8.280 nan 0.000 0.454 33 V N 6.321 125.935 119.914 -0.499 0.000 2.398 33 V HA 0.665 4.787 4.120 0.004 0.000 0.286 33 V C -0.584 175.096 176.094 -0.690 0.000 1.026 33 V CA -0.195 61.828 62.300 -0.462 0.000 0.868 33 V CB 0.992 32.598 31.823 -0.362 0.000 0.982 33 V HN 0.869 nan 8.190 nan 0.000 0.443 34 S N 4.172 119.577 115.700 -0.492 0.000 2.625 34 S HA 0.785 5.257 4.470 0.004 0.000 0.271 34 S C -1.094 173.303 174.600 -0.339 0.000 1.161 34 S CA -0.791 57.140 58.200 -0.449 0.000 0.820 34 S CB 1.488 64.579 63.200 -0.182 0.000 1.137 34 S HN 0.202 nan 8.310 nan 0.000 0.470 35 F N 0.891 120.809 119.950 -0.054 0.000 2.375 35 F HA 0.719 5.249 4.527 0.004 0.000 0.333 35 F C 0.641 176.439 175.800 -0.003 0.000 1.104 35 F CA -0.442 57.538 58.000 -0.035 0.000 1.149 35 F CB 1.072 40.051 39.000 -0.035 0.000 1.190 35 F HN 0.524 nan 8.300 nan 0.000 0.533 36 K N 2.035 122.557 120.400 0.203 0.000 2.626 36 K HA 0.616 4.938 4.320 0.004 0.000 0.223 36 K C -0.596 176.075 176.600 0.117 0.000 0.992 36 K CA -0.197 56.167 56.287 0.128 0.000 1.024 36 K CB 0.896 33.444 32.500 0.079 0.000 1.225 36 K HN 0.665 nan 8.250 nan 0.000 0.498 37 A N 3.459 126.350 122.820 0.119 0.000 2.366 37 A HA 0.326 4.648 4.320 0.004 0.000 0.250 37 A C -1.343 176.309 177.584 0.113 0.000 1.099 37 A CA -0.778 51.335 52.037 0.127 0.000 0.794 37 A CB -0.164 18.894 19.000 0.096 0.000 1.056 37 A HN 0.599 nan 8.150 nan 0.000 0.499 38 P HA -0.039 nan 4.420 nan 0.000 0.216 38 P C 0.291 177.652 177.300 0.102 0.000 1.150 38 P CA 1.356 64.529 63.100 0.122 0.000 0.837 38 P CB -0.214 31.587 31.700 0.168 0.000 0.786 39 I N -5.944 114.686 120.570 0.101 0.000 3.002 39 I HA 0.750 4.922 4.170 0.004 0.000 0.310 39 I C -0.425 175.730 176.117 0.063 0.000 1.087 39 I CA -2.050 59.300 61.300 0.083 0.000 1.017 39 I CB 1.951 40.010 38.000 0.098 0.000 1.226 39 I HN -0.276 nan 8.210 nan 0.000 0.443 40 A N 2.600 125.452 122.820 0.054 0.000 2.448 40 A HA 0.409 4.731 4.320 0.004 0.000 0.239 40 A C 0.616 178.218 177.584 0.030 0.000 1.080 40 A CA 0.223 52.286 52.037 0.042 0.000 0.779 40 A CB -0.136 18.887 19.000 0.038 0.000 1.026 40 A HN 0.972 nan 8.150 nan 0.000 0.499 41 S N 1.009 116.721 115.700 0.020 0.000 2.593 41 S HA 0.498 4.970 4.470 0.004 0.000 0.269 41 S C 0.779 175.383 174.600 0.007 0.000 1.334 41 S CA -0.272 57.928 58.200 0.000 0.000 1.015 41 S CB 0.688 63.883 63.200 -0.008 0.000 0.912 41 S HN 1.405 nan 8.310 nan 0.000 0.541 42 G N 0.853 109.653 108.800 0.001 0.000 2.489 42 G HA2 0.312 4.275 3.960 0.004 0.000 0.271 42 G HA3 0.312 4.275 3.960 0.004 0.000 0.271 42 G C 0.967 175.876 174.900 0.015 0.000 1.427 42 G CA -0.199 44.911 45.100 0.017 0.000 1.057 42 G HN 0.783 nan 8.290 nan 0.000 0.532 43 S N 0.587 116.301 115.700 0.024 0.000 2.383 43 S HA -0.157 4.316 4.470 0.004 0.000 0.229 43 S C 1.758 176.355 174.600 -0.005 0.000 1.030 43 S CA 1.957 60.166 58.200 0.014 0.000 1.002 43 S CB -0.247 62.967 63.200 0.023 0.000 0.829 43 S HN 0.777 nan 8.310 nan 0.000 0.467 44 D N -0.805 119.590 120.400 -0.008 0.000 2.388 44 D HA 0.291 4.933 4.640 0.004 0.000 0.208 44 D C 1.237 177.511 176.300 -0.044 0.000 1.035 44 D CA 0.852 54.829 54.000 -0.039 0.000 0.875 44 D CB -0.294 40.475 40.800 -0.051 0.000 0.984 44 D HN 0.469 nan 8.370 nan 0.000 0.508 45 G N -0.508 108.269 108.800 -0.038 0.000 2.234 45 G HA2 -0.101 3.862 3.960 0.004 0.000 0.153 45 G HA3 -0.101 3.862 3.960 0.004 0.000 0.153 45 G C -0.349 174.501 174.900 -0.083 0.000 1.013 45 G CA -0.042 45.029 45.100 -0.048 0.000 0.712 45 G HN 0.263 nan 8.290 nan 0.000 0.491 46 V N 1.901 121.751 119.914 -0.106 0.000 2.439 46 V HA 0.636 4.758 4.120 0.004 0.000 0.282 46 V C 0.444 176.463 176.094 -0.124 0.000 1.039 46 V CA 0.012 62.205 62.300 -0.178 0.000 0.913 46 V CB 1.633 33.269 31.823 -0.310 0.000 0.983 46 V HN 0.233 nan 8.190 nan 0.000 0.460 47 T N 3.677 118.146 114.554 -0.142 0.000 2.749 47 T HA 0.297 4.649 4.350 0.004 0.000 0.287 47 T C 0.152 174.747 174.700 -0.176 0.000 0.970 47 T CA -0.211 61.819 62.100 -0.116 0.000 0.980 47 T CB 0.829 69.642 68.868 -0.092 0.000 0.924 47 T HN 0.708 nan 8.240 nan 0.000 0.456 48 T N 5.193 119.639 114.554 -0.180 0.000 2.749 48 T HA 0.505 4.858 4.350 0.004 0.000 0.295 48 T C 0.448 174.898 174.700 -0.417 0.000 0.936 48 T CA -0.511 61.392 62.100 -0.329 0.000 1.060 48 T CB -0.178 68.478 68.868 -0.354 0.000 0.904 48 T HN 0.582 nan 8.240 nan 0.000 0.500 49 I N 0.287 120.537 120.570 -0.532 0.000 2.530 49 I HA 0.646 4.819 4.170 0.004 0.000 0.297 49 I C -1.446 174.266 176.117 -0.674 0.000 1.011 49 I CA -1.381 59.606 61.300 -0.522 0.000 1.107 49 I CB 1.531 39.137 38.000 -0.657 0.000 1.285 49 I HN 0.423 nan 8.210 nan 0.000 0.436 50 Y N 5.217 125.356 120.300 -0.268 0.000 2.331 50 Y HA 0.578 5.131 4.550 0.004 0.000 0.338 50 Y C 0.153 176.160 175.900 0.179 0.000 0.976 50 Y CA -0.810 57.161 58.100 -0.216 0.000 1.137 50 Y CB 1.926 39.939 38.460 -0.745 0.000 1.172 50 Y HN 0.541 nan 8.280 nan 0.000 0.478 51 V N 1.988 122.085 119.914 0.304 0.000 2.588 51 V HA 0.628 4.750 4.120 0.004 0.000 0.304 51 V C -0.525 175.476 176.094 -0.155 0.000 1.042 51 V CA -1.355 61.052 62.300 0.179 0.000 0.877 51 V CB 1.742 33.550 31.823 -0.024 0.000 0.996 51 V HN 0.829 nan 8.190 nan 0.000 0.425 52 R N 3.746 123.974 120.500 -0.453 0.000 2.389 52 R HA 0.286 4.629 4.340 0.004 0.000 0.295 52 R C -1.071 175.015 176.300 -0.356 0.000 1.075 52 R CA -0.500 55.030 56.100 -0.949 0.000 1.005 52 R CB 0.522 30.390 30.300 -0.720 0.000 0.987 52 R HN 0.909 nan 8.270 nan 0.000 0.452 53 Y N 5.306 125.381 120.300 -0.374 0.000 2.531 53 Y HA 0.083 4.635 4.550 0.004 0.000 0.347 53 Y C 0.010 175.834 175.900 -0.125 0.000 1.024 53 Y CA 0.597 58.595 58.100 -0.170 0.000 1.306 53 Y CB 0.527 38.923 38.460 -0.105 0.000 1.149 53 Y HN 0.682 nan 8.280 nan 0.000 0.527 54 K N 2.204 122.536 120.400 -0.113 0.000 4.447 54 K HA 0.205 4.527 4.320 0.004 0.000 0.186 54 K C -0.771 175.839 176.600 0.017 0.000 1.136 54 K CA -0.509 55.769 56.287 -0.015 0.000 1.893 54 K CB 0.266 32.735 32.500 -0.052 0.000 2.651 54 K HN 0.423 nan 8.250 nan 0.000 0.552 55 D N 0.981 121.358 120.400 -0.038 0.000 2.373 55 D HA 0.176 4.818 4.640 0.004 0.000 0.227 55 D C 0.057 176.334 176.300 -0.038 0.000 1.091 55 D CA 0.424 54.425 54.000 0.003 0.000 0.840 55 D CB 0.628 41.434 40.800 0.009 0.000 1.060 55 D HN 0.688 nan 8.370 nan 0.000 0.502 56 N N 1.523 120.232 118.700 0.015 0.000 2.765 56 N HA -0.234 4.509 4.740 0.004 0.000 0.248 56 N C 1.408 176.818 175.510 -0.166 0.000 1.063 56 N CA 1.671 54.719 53.050 -0.003 0.000 0.862 56 N CB -1.952 36.530 38.487 -0.008 0.000 1.145 56 N HN 1.136 nan 8.380 nan 0.000 0.581 57 G N -1.955 106.578 108.800 -0.444 0.000 2.148 57 G HA2 -0.235 3.728 3.960 0.004 0.000 0.254 57 G HA3 -0.235 3.728 3.960 0.004 0.000 0.254 57 G C -0.074 174.546 174.900 -0.466 0.000 0.981 57 G CA 0.935 45.435 45.100 -1.000 0.000 0.670 57 G HN 1.180 nan 8.290 nan 0.000 0.528 58 K N -0.008 120.249 120.400 -0.238 0.000 2.276 58 K HA 0.613 4.935 4.320 0.004 0.000 0.285 58 K C -0.367 176.189 176.600 -0.074 0.000 1.062 58 K CA -0.321 55.901 56.287 -0.108 0.000 0.918 58 K CB 2.377 34.840 32.500 -0.062 0.000 1.055 58 K HN 0.275 nan 8.250 nan 0.000 0.477 59 V N 2.419 122.335 119.914 0.002 0.000 3.012 59 V HA 0.354 4.477 4.120 0.004 0.000 0.307 59 V C -1.261 174.923 176.094 0.150 0.000 1.166 59 V CA -0.437 61.894 62.300 0.051 0.000 0.974 59 V CB 2.705 34.542 31.823 0.023 0.000 1.040 59 V HN 0.782 nan 8.190 nan 0.000 0.428 60 T N 5.346 119.979 114.554 0.133 0.000 2.824 60 T HA 0.545 4.897 4.350 0.004 0.000 0.280 60 T C -1.504 173.333 174.700 0.228 0.000 0.995 60 T CA -0.021 62.163 62.100 0.139 0.000 1.009 60 T CB 1.120 70.022 68.868 0.058 0.000 0.955 60 T HN 0.621 nan 8.240 nan 0.000 0.452 61 Y N 2.289 122.660 120.300 0.118 0.000 2.364 61 Y HA 0.411 4.963 4.550 0.004 0.000 0.340 61 Y C -0.307 175.623 175.900 0.050 0.000 0.975 61 Y CA -0.874 57.304 58.100 0.131 0.000 1.089 61 Y CB 1.306 39.923 38.460 0.263 0.000 1.192 61 Y HN 0.533 nan 8.280 nan 0.000 0.454 62 Q N 6.220 125.678 119.800 -0.570 0.000 2.347 62 Q HA 0.380 4.723 4.340 0.004 0.000 0.262 62 Q C -1.671 174.030 176.000 -0.499 0.000 0.980 62 Q CA -1.022 54.554 55.803 -0.378 0.000 0.867 62 Q CB 2.210 30.807 28.738 -0.235 0.000 1.242 62 Q HN 0.587 nan 8.270 nan 0.000 0.453 63 L N 5.357 126.471 121.223 -0.183 0.000 2.280 63 L HA 0.509 4.851 4.340 0.004 0.000 0.287 63 L C -2.666 174.220 176.870 0.027 0.000 1.023 63 L CA -2.046 52.776 54.840 -0.030 0.000 0.819 63 L CB 1.153 43.260 42.059 0.080 0.000 1.212 63 L HN 0.329 nan 8.230 nan 0.000 0.420 64 P HA 0.267 nan 4.420 nan 0.000 0.271 64 P C -0.826 176.521 177.300 0.078 0.000 1.216 64 P CA 0.286 63.406 63.100 0.033 0.000 0.771 64 P CB 0.602 32.313 31.700 0.019 0.000 0.864 65 I N 4.246 124.825 120.570 0.014 0.000 2.354 65 I HA 0.346 4.518 4.170 0.004 0.000 0.292 65 I C -0.075 175.988 176.117 -0.090 0.000 0.989 65 I CA -0.629 60.628 61.300 -0.071 0.000 1.188 65 I CB 1.110 39.036 38.000 -0.123 0.000 1.342 65 I HN 0.121 nan 8.210 nan 0.000 0.457 66 I N 6.828 127.332 120.570 -0.110 0.000 2.509 66 I HA 0.294 4.466 4.170 0.004 0.000 0.293 66 I C -0.285 175.771 176.117 -0.101 0.000 1.020 66 I CA -0.579 60.676 61.300 -0.076 0.000 1.088 66 I CB 2.120 40.103 38.000 -0.028 0.000 1.267 66 I HN 0.119 nan 8.210 nan 0.000 0.430 67 V N 5.221 125.090 119.914 -0.076 0.000 2.277 67 V HA 0.379 4.501 4.120 0.004 0.000 0.269 67 V C 0.097 176.179 176.094 -0.019 0.000 1.036 67 V CA -0.430 61.830 62.300 -0.067 0.000 0.821 67 V CB 0.623 32.402 31.823 -0.074 0.000 1.052 67 V HN 0.748 nan 8.190 nan 0.000 0.462 68 S N 3.147 118.858 115.700 0.017 0.000 2.525 68 S HA 0.864 5.336 4.470 0.004 0.000 0.278 68 S C 0.485 175.117 174.600 0.053 0.000 1.234 68 S CA -0.059 58.170 58.200 0.048 0.000 1.058 68 S CB 1.544 64.799 63.200 0.093 0.000 0.983 68 S HN 1.135 nan 8.310 nan 0.000 0.495 69 G N 0.132 108.952 108.800 0.034 0.000 2.387 69 G HA2 0.515 4.478 3.960 0.004 0.000 0.294 69 G HA3 0.515 4.478 3.960 0.004 0.000 0.294 69 G C 0.330 175.239 174.900 0.017 0.000 1.509 69 G CA -0.042 45.075 45.100 0.029 0.000 0.806 69 G HN 0.635 nan 8.290 nan 0.000 0.546 70 S N -0.919 114.789 115.700 0.014 0.000 2.387 70 S HA 0.281 4.753 4.470 0.004 0.000 0.226 70 S C 1.374 175.978 174.600 0.006 0.000 1.026 70 S CA 1.987 60.191 58.200 0.008 0.000 0.972 70 S CB -0.204 63.000 63.200 0.006 0.000 0.814 70 S HN 0.897 nan 8.310 nan 0.000 0.477 71 T N 1.375 115.934 114.554 0.008 0.000 2.881 71 T HA 0.530 4.883 4.350 0.004 0.000 0.278 71 T C 0.046 174.747 174.700 0.002 0.000 0.982 71 T CA -0.638 61.465 62.100 0.005 0.000 0.989 71 T CB 1.664 70.536 68.868 0.007 0.000 1.058 71 T HN 0.048 nan 8.240 nan 0.000 0.529 72 V N 2.735 122.648 119.914 -0.001 0.000 2.555 72 V HA 0.110 4.232 4.120 0.004 0.000 0.286 72 V C 0.829 176.918 176.094 -0.007 0.000 1.044 72 V CA -0.779 61.518 62.300 -0.005 0.000 1.026 72 V CB 0.308 32.128 31.823 -0.006 0.000 0.981 72 V HN 0.827 nan 8.190 nan 0.000 0.480 73 N N 3.821 122.513 118.700 -0.014 0.000 2.386 73 N HA -0.067 4.675 4.740 0.004 0.000 0.273 73 N C 0.929 176.428 175.510 -0.020 0.000 1.331 73 N CA 0.851 53.889 53.050 -0.020 0.000 0.891 73 N CB 0.705 39.170 38.487 -0.037 0.000 1.139 73 N HN 0.792 nan 8.380 nan 0.000 0.487 74 S N 1.830 117.522 115.700 -0.013 0.000 2.568 74 S HA 0.181 4.654 4.470 0.004 0.000 0.232 74 S C 0.035 174.629 174.600 -0.010 0.000 0.975 74 S CA -0.417 57.777 58.200 -0.010 0.000 0.949 74 S CB -0.017 63.180 63.200 -0.004 0.000 0.829 74 S HN 0.648 nan 8.310 nan 0.000 0.479 75 Q N 1.267 121.057 119.800 -0.016 0.000 2.333 75 Q HA 0.401 4.744 4.340 0.004 0.000 0.267 75 Q C -1.647 174.332 176.000 -0.035 0.000 1.012 75 Q CA -0.662 55.134 55.803 -0.012 0.000 0.824 75 Q CB 1.388 30.127 28.738 0.001 0.000 1.290 75 Q HN 0.245 nan 8.270 nan 0.000 0.449 76 D N 2.143 122.535 120.400 -0.014 0.000 2.417 76 D HA 0.090 4.732 4.640 0.004 0.000 0.250 76 D C -0.618 175.658 176.300 -0.040 0.000 1.166 76 D CA 0.504 54.485 54.000 -0.031 0.000 0.881 76 D CB 0.618 41.480 40.800 0.104 0.000 1.164 76 D HN 0.085 nan 8.370 nan 0.000 0.467 77 R N 2.482 122.887 120.500 -0.159 0.000 2.476 77 R HA 0.329 4.671 4.340 0.004 0.000 0.305 77 R C -1.151 175.097 176.300 -0.087 0.000 0.965 77 R CA -0.851 55.189 56.100 -0.101 0.000 0.867 77 R CB 1.638 31.863 30.300 -0.126 0.000 1.176 77 R HN 0.336 nan 8.270 nan 0.000 0.447 78 D N 4.272 124.690 120.400 0.030 0.000 2.396 78 D HA 0.236 4.878 4.640 0.004 0.000 0.225 78 D C -0.029 176.251 176.300 -0.033 0.000 1.121 78 D CA -0.097 53.923 54.000 0.035 0.000 0.853 78 D CB 1.223 42.073 40.800 0.083 0.000 1.043 78 D HN 0.349 nan 8.370 nan 0.000 0.500 79 I N 2.715 123.222 120.570 -0.106 0.000 2.396 79 I HA 0.115 4.287 4.170 0.004 0.000 0.292 79 I C 0.629 176.661 176.117 -0.141 0.000 0.999 79 I CA -0.481 60.763 61.300 -0.094 0.000 1.310 79 I CB 1.043 38.963 38.000 -0.132 0.000 1.404 79 I HN 0.159 nan 8.210 nan 0.000 0.496 80 H N 6.611 125.655 119.070 -0.043 0.000 2.459 80 H HA 0.498 5.057 4.556 0.004 0.000 0.332 80 H C -0.635 174.717 175.328 0.040 0.000 1.094 80 H CA -0.681 55.375 56.048 0.013 0.000 1.224 80 H CB 2.040 31.805 29.762 0.006 0.000 1.449 80 H HN 0.249 nan 8.280 nan 0.000 0.484 81 I N 1.888 122.584 120.570 0.210 0.000 2.530 81 I HA 0.540 4.713 4.170 0.004 0.000 0.297 81 I C 0.188 176.499 176.117 0.324 0.000 1.011 81 I CA -0.695 60.753 61.300 0.248 0.000 1.107 81 I CB 1.495 39.643 38.000 0.247 0.000 1.285 81 I HN 0.569 nan 8.210 nan 0.000 0.436 82 A N 5.126 128.104 122.820 0.263 0.000 2.515 82 A HA 0.697 5.020 4.320 0.004 0.000 0.298 82 A C -0.843 176.877 177.584 0.226 0.000 1.059 82 A CA -0.566 51.623 52.037 0.252 0.000 0.698 82 A CB 1.519 20.601 19.000 0.137 0.000 1.289 82 A HN 0.364 nan 8.150 nan 0.000 0.404 83 V N 1.741 121.807 119.914 0.254 0.000 2.655 83 V HA 0.178 4.300 4.120 0.004 0.000 0.300 83 V C -0.051 176.103 176.094 0.100 0.000 1.044 83 V CA 0.431 62.837 62.300 0.177 0.000 1.095 83 V CB 1.119 33.071 31.823 0.216 0.000 0.952 83 V HN 0.849 nan 8.190 nan 0.000 0.485 84 D N 3.489 123.925 120.400 0.060 0.000 2.458 84 D HA 0.211 4.853 4.640 0.004 0.000 0.258 84 D C 0.888 177.211 176.300 0.039 0.000 1.134 84 D CA -0.405 53.618 54.000 0.039 0.000 0.915 84 D CB 0.921 41.736 40.800 0.025 0.000 1.028 84 D HN 0.527 nan 8.370 nan 0.000 0.508 85 K N 1.945 122.376 120.400 0.052 0.000 2.044 85 K HA -0.187 4.135 4.320 0.004 0.000 0.210 85 K C 0.694 177.320 176.600 0.043 0.000 1.049 85 K CA 1.537 57.859 56.287 0.059 0.000 0.927 85 K CB 0.294 32.833 32.500 0.066 0.000 0.713 85 K HN 0.323 nan 8.250 nan 0.000 0.443 86 D N -0.390 120.029 120.400 0.032 0.000 2.117 86 D HA -0.113 4.529 4.640 0.004 0.000 0.198 86 D C 1.847 178.152 176.300 0.008 0.000 0.982 86 D CA 1.342 55.355 54.000 0.023 0.000 0.828 86 D CB -0.517 40.296 40.800 0.023 0.000 0.967 86 D HN 0.234 nan 8.370 nan 0.000 0.464 87 T N 1.308 115.868 114.554 0.010 0.000 2.759 87 T HA -0.149 4.203 4.350 0.004 0.000 0.269 87 T C 1.876 176.559 174.700 -0.028 0.000 1.042 87 T CA 0.540 62.639 62.100 -0.001 0.000 1.140 87 T CB -0.285 68.588 68.868 0.009 0.000 0.864 87 T HN 0.018 nan 8.240 nan 0.000 0.455 88 L N 1.380 122.590 121.223 -0.022 0.000 2.017 88 L HA 0.036 4.378 4.340 0.004 0.000 0.208 88 L C 2.378 179.205 176.870 -0.072 0.000 1.073 88 L CA 1.865 56.686 54.840 -0.031 0.000 0.745 88 L CB -0.580 41.485 42.059 0.010 0.000 0.894 88 L HN 0.083 nan 8.230 nan 0.000 0.432 89 K N -1.477 118.885 120.400 -0.063 0.000 2.032 89 K HA -0.203 4.119 4.320 0.004 0.000 0.209 89 K C 1.981 178.455 176.600 -0.210 0.000 1.048 89 K CA 2.012 58.214 56.287 -0.140 0.000 0.927 89 K CB -0.260 32.227 32.500 -0.023 0.000 0.712 89 K HN 0.366 nan 8.250 nan 0.000 0.441 90 T N 1.827 116.312 114.554 -0.114 0.000 2.684 90 T HA -0.175 4.177 4.350 0.004 0.000 0.267 90 T C 1.708 176.319 174.700 -0.149 0.000 1.036 90 T CA 1.444 63.481 62.100 -0.104 0.000 1.148 90 T CB -0.229 68.608 68.868 -0.050 0.000 0.863 90 T HN 0.181 nan 8.240 nan 0.000 0.436 91 L N 2.041 123.181 121.223 -0.140 0.000 1.989 91 L HA -0.122 4.221 4.340 0.004 0.000 0.211 91 L C 2.116 178.839 176.870 -0.245 0.000 1.071 91 L CA 1.802 56.553 54.840 -0.148 0.000 0.749 91 L CB -0.888 41.120 42.059 -0.086 0.000 0.890 91 L HN 0.147 nan 8.230 nan 0.000 0.431 92 N N -0.054 118.451 118.700 -0.326 0.000 2.091 92 N HA -0.234 4.509 4.740 0.004 0.000 0.193 92 N C 1.944 177.104 175.510 -0.583 0.000 1.021 92 N CA 2.168 54.857 53.050 -0.602 0.000 0.862 92 N CB -0.394 37.223 38.487 -1.450 0.000 1.018 92 N HN 0.467 nan 8.380 nan 0.000 0.429 93 I N 0.492 120.782 120.570 -0.466 0.000 2.252 93 I HA -0.196 3.976 4.170 0.004 0.000 0.245 93 I C 2.267 178.323 176.117 -0.101 0.000 1.102 93 I CA 0.917 62.115 61.300 -0.170 0.000 1.385 93 I CB -0.101 37.843 38.000 -0.092 0.000 1.064 93 I HN 0.056 nan 8.210 nan 0.000 0.414 94 E N 0.883 120.991 120.200 -0.154 0.000 2.072 94 E HA -0.196 4.156 4.350 0.004 0.000 0.191 94 E C 2.295 178.785 176.600 -0.183 0.000 0.985 94 E CA 1.240 57.564 56.400 -0.126 0.000 0.801 94 E CB 0.018 29.646 29.700 -0.120 0.000 0.750 94 E HN 0.054 nan 8.360 nan 0.000 0.452 95 R N -0.993 119.292 120.500 -0.358 0.000 2.090 95 R HA 0.057 4.399 4.340 0.004 0.000 0.219 95 R C 1.421 177.395 176.300 -0.543 0.000 1.100 95 R CA 0.988 56.738 56.100 -0.584 0.000 0.991 95 R CB -0.199 29.493 30.300 -1.014 0.000 0.893 95 R HN 0.262 nan 8.270 nan 0.000 0.443 96 F N 0.016 119.960 119.950 -0.009 0.000 2.727 96 F HA 0.254 4.783 4.527 0.004 0.000 0.302 96 F C 0.738 176.641 175.800 0.172 0.000 1.107 96 F CA 0.390 58.438 58.000 0.081 0.000 1.277 96 F CB -0.134 38.941 39.000 0.125 0.000 1.079 96 F HN -0.003 nan 8.300 nan 0.000 0.594 97 S N -0.182 115.689 115.700 0.286 0.000 3.661 97 S HA -0.208 4.264 4.470 0.004 0.000 0.772 97 S C 0.280 175.105 174.600 0.375 0.000 1.194 97 S CA -0.055 58.316 58.200 0.285 0.000 1.148 97 S CB -0.980 62.416 63.200 0.326 0.000 0.564 97 S HN 0.232 nan 8.310 nan 0.000 0.482 98 L N 0.756 122.054 121.223 0.125 0.000 2.376 98 L HA 0.072 4.414 4.340 0.004 0.000 0.219 98 L C 1.582 178.268 176.870 -0.307 0.000 1.133 98 L CA 1.234 56.028 54.840 -0.076 0.000 0.816 98 L CB -0.474 41.329 42.059 -0.427 0.000 0.933 98 L HN 0.755 nan 8.230 nan 0.000 0.449 99 Y N -1.085 119.292 120.300 0.129 0.000 2.493 99 Y HA 0.219 4.772 4.550 0.004 0.000 0.275 99 Y C 0.967 176.879 175.900 0.021 0.000 1.183 99 Y CA -0.202 57.924 58.100 0.043 0.000 1.258 99 Y CB 0.088 38.574 38.460 0.043 0.000 1.108 99 Y HN -0.046 nan 8.280 nan 0.000 0.521 100 R N 0.580 121.164 120.500 0.141 0.000 2.711 100 R HA 0.177 4.519 4.340 0.004 0.000 0.350 100 R C -2.215 174.032 176.300 -0.087 0.000 1.146 100 R CA -1.010 55.132 56.100 0.070 0.000 1.190 100 R CB 0.344 30.745 30.300 0.169 0.000 1.312 100 R HN 0.040 nan 8.270 nan 0.000 0.635 101 P HA -0.226 nan 4.420 nan 0.000 0.221 101 P C 1.042 178.043 177.300 -0.498 0.000 1.145 101 P CA 1.245 63.768 63.100 -0.962 0.000 0.795 101 P CB 0.293 31.448 31.700 -0.908 0.000 0.775 102 E N 0.858 120.877 120.200 -0.302 0.000 2.265 102 E HA -0.145 4.207 4.350 0.004 0.000 0.196 102 E C 1.698 178.138 176.600 -0.268 0.000 0.996 102 E CA 0.977 57.233 56.400 -0.240 0.000 0.832 102 E CB -1.098 28.492 29.700 -0.183 0.000 0.756 102 E HN 0.344 nan 8.360 nan 0.000 0.491 103 L N -0.477 120.552 121.223 -0.323 0.000 2.592 103 L HA 0.191 4.533 4.340 0.004 0.000 0.227 103 L C 0.453 176.761 176.870 -0.936 0.000 1.127 103 L CA -0.547 53.902 54.840 -0.652 0.000 0.884 103 L CB -0.201 41.352 42.059 -0.844 0.000 1.065 103 L HN -0.014 nan 8.230 nan 0.000 0.457 104 W N -0.063 120.826 121.300 -0.684 0.000 2.137 104 W HA 0.143 4.805 4.660 0.004 0.000 0.344 104 W C 0.359 176.656 176.519 -0.370 0.000 1.286 104 W CA -0.618 56.476 57.345 -0.420 0.000 1.240 104 W CB -0.117 29.264 29.460 -0.133 0.000 1.141 104 W HN -0.148 nan 8.180 nan 0.000 0.579 105 Y N 0.923 121.314 120.300 0.152 0.000 2.326 105 Y HA 0.307 4.860 4.550 0.004 0.000 0.333 105 Y C 0.956 176.904 175.900 0.080 0.000 1.240 105 Y CA -0.011 58.130 58.100 0.069 0.000 1.365 105 Y CB 0.414 38.919 38.460 0.076 0.000 1.289 105 Y HN 0.062 nan 8.280 nan 0.000 0.548 106 T N 2.535 117.194 114.554 0.174 0.000 2.824 106 T HA 0.202 4.554 4.350 0.004 0.000 0.282 106 T C -0.275 174.585 174.700 0.267 0.000 0.993 106 T CA -0.999 61.174 62.100 0.123 0.000 0.967 106 T CB 1.320 70.094 68.868 -0.157 0.000 0.960 106 T HN 0.621 nan 8.240 nan 0.000 0.441 110 E N 0.867 121.048 120.200 -0.032 0.000 2.204 110 E HA -0.203 4.150 4.350 0.004 0.000 0.195 110 E C 0.786 177.137 176.600 -0.415 0.000 0.990 110 E CA 1.690 57.896 56.400 -0.322 0.000 0.821 110 E CB -0.060 29.527 29.700 -0.188 0.000 0.750 110 E HN 0.493 nan 8.360 nan 0.000 0.477 111 D N 0.053 120.324 120.400 -0.216 0.000 2.363 111 D HA -0.088 4.555 4.640 0.004 0.000 0.220 111 D C 1.379 177.587 176.300 -0.154 0.000 0.994 111 D CA 0.502 54.396 54.000 -0.177 0.000 0.890 111 D CB 0.203 40.940 40.800 -0.104 0.000 0.906 111 D HN -0.124 nan 8.370 nan 0.000 0.530 112 K N -0.435 119.884 120.400 -0.135 0.000 2.358 112 K HA 0.143 4.465 4.320 0.004 0.000 0.197 112 K C -0.508 176.197 176.600 0.175 0.000 1.025 112 K CA -0.010 56.276 56.287 -0.001 0.000 1.104 112 K CB 0.263 32.742 32.500 -0.034 0.000 0.855 112 K HN 0.499 nan 8.250 nan 0.000 0.531 113 Y N -1.720 118.586 120.300 0.010 0.000 2.609 113 Y HA 0.631 5.183 4.550 0.004 0.000 0.336 113 Y C -1.190 174.640 175.900 -0.117 0.000 1.129 113 Y CA -1.266 56.792 58.100 -0.070 0.000 1.040 113 Y CB 1.219 39.647 38.460 -0.053 0.000 1.310 113 Y HN -0.262 nan 8.280 nan 0.000 0.460 114 E N 2.581 122.791 120.200 0.016 0.000 2.343 114 E HA 0.525 4.877 4.350 0.004 0.000 0.278 114 E C -1.861 174.780 176.600 0.068 0.000 0.910 114 E CA -0.581 55.777 56.400 -0.070 0.000 0.757 114 E CB 3.143 32.766 29.700 -0.129 0.000 1.218 114 E HN 0.704 nan 8.360 nan 0.000 0.435 115 F N -0.701 119.263 119.950 0.024 0.000 2.654 115 F HA 0.624 5.153 4.527 0.004 0.000 0.308 115 F C -2.799 173.003 175.800 0.003 0.000 1.108 115 F CA -2.214 55.781 58.000 -0.009 0.000 0.957 115 F CB 0.410 39.398 39.000 -0.020 0.000 1.309 115 F HN 0.030 nan 8.300 nan 0.000 0.446 116 P HA 0.128 nan 4.420 nan 0.000 0.271 116 P C 0.263 177.676 177.300 0.188 0.000 1.216 116 P CA 0.004 63.162 63.100 0.097 0.000 0.771 116 P CB 1.499 33.245 31.700 0.077 0.000 0.864 117 E N 1.293 121.527 120.200 0.057 0.000 2.204 117 E HA -0.064 4.288 4.350 0.004 0.000 0.194 117 E C -0.229 176.402 176.600 0.053 0.000 0.989 117 E CA 1.071 57.533 56.400 0.103 0.000 0.824 117 E CB 0.340 30.068 29.700 0.047 0.000 0.756 117 E HN 0.408 nan 8.360 nan 0.000 0.477 118 T N 0.328 114.860 114.554 -0.036 0.000 2.841 118 T HA 0.461 4.814 4.350 0.004 0.000 0.283 118 T C -0.948 173.715 174.700 -0.062 0.000 1.000 118 T CA -0.542 61.456 62.100 -0.169 0.000 0.977 118 T CB 2.263 70.968 68.868 -0.272 0.000 0.979 118 T HN -0.224 nan 8.240 nan 0.000 0.446 119 V N 3.108 122.982 119.914 -0.068 0.000 2.540 119 V HA 0.397 4.520 4.120 0.004 0.000 0.302 119 V C -0.756 175.336 176.094 -0.003 0.000 1.035 119 V CA -0.905 61.385 62.300 -0.017 0.000 0.873 119 V CB 1.661 33.471 31.823 -0.022 0.000 0.992 119 V HN 0.899 nan 8.190 nan 0.000 0.428 120 H N 4.668 123.699 119.070 -0.065 0.000 2.519 120 H HA 0.640 5.198 4.556 0.004 0.000 0.316 120 H C -0.792 174.507 175.328 -0.048 0.000 1.065 120 H CA -0.448 55.565 56.048 -0.058 0.000 1.264 120 H CB 1.029 30.763 29.762 -0.046 0.000 1.413 120 H HN 0.574 nan 8.280 nan 0.000 0.465 121 I N 8.971 129.221 120.570 -0.534 0.000 2.390 121 I HA 0.259 4.431 4.170 0.004 0.000 0.283 121 I C -2.295 173.501 176.117 -0.535 0.000 1.016 121 I CA -2.179 58.882 61.300 -0.398 0.000 1.151 121 I CB 1.710 39.572 38.000 -0.229 0.000 1.293 121 I HN 0.505 nan 8.210 nan 0.000 0.458 122 P HA 0.103 nan 4.420 nan 0.000 0.272 122 P C -0.223 177.004 177.300 -0.121 0.000 1.230 122 P CA -0.311 62.662 63.100 -0.211 0.000 0.788 122 P CB 0.752 32.445 31.700 -0.013 0.000 0.949 123 A N 1.252 124.035 122.820 -0.063 0.000 2.555 123 A HA 0.376 4.698 4.320 0.004 0.000 0.233 123 A C 1.551 179.116 177.584 -0.031 0.000 1.060 123 A CA 0.948 52.961 52.037 -0.040 0.000 0.759 123 A CB -1.540 17.451 19.000 -0.016 0.000 0.995 123 A HN 0.896 nan 8.150 nan 0.000 0.506 124 G N 0.916 109.699 108.800 -0.029 0.000 2.225 124 G HA2 -0.199 3.764 3.960 0.004 0.000 0.254 124 G HA3 -0.199 3.764 3.960 0.004 0.000 0.254 124 G C 0.478 175.362 174.900 -0.027 0.000 0.988 124 G CA 0.583 45.670 45.100 -0.022 0.000 0.625 124 G HN 1.344 nan 8.290 nan 0.000 0.527 125 S N -1.197 114.478 115.700 -0.041 0.000 2.664 125 S HA 0.627 5.099 4.470 0.004 0.000 0.304 125 S C 0.775 175.343 174.600 -0.054 0.000 1.099 125 S CA -0.013 58.160 58.200 -0.044 0.000 1.003 125 S CB 2.094 65.264 63.200 -0.050 0.000 1.092 125 S HN 1.399 nan 8.310 nan 0.000 0.525 126 C N -0.758 118.513 119.300 -0.049 0.000 3.865 126 C HA 0.657 5.120 4.460 0.004 0.000 0.297 126 C C -0.542 174.417 174.990 -0.053 0.000 1.758 126 C CA -0.474 58.513 59.018 -0.052 0.000 1.778 126 C CB -1.272 26.447 27.740 -0.035 0.000 3.158 126 C HN 0.426 nan 8.230 nan 0.000 0.598 127 V N 1.431 121.315 119.914 -0.050 0.000 2.808 127 V HA 0.841 4.963 4.120 0.004 0.000 0.308 127 V C -1.166 174.901 176.094 -0.046 0.000 1.099 127 V CA 0.018 62.291 62.300 -0.045 0.000 0.920 127 V CB 2.077 33.882 31.823 -0.029 0.000 1.014 127 V HN 0.375 nan 8.190 nan 0.000 0.425 128 E N 2.641 122.813 120.200 -0.046 0.000 2.390 128 E HA 0.644 4.996 4.350 0.004 0.000 0.280 128 E C -1.961 174.623 176.600 -0.027 0.000 0.992 128 E CA -0.534 55.844 56.400 -0.036 0.000 0.790 128 E CB 1.933 31.606 29.700 -0.045 0.000 1.248 128 E HN 0.613 nan 8.360 nan 0.000 0.447 129 L N 2.811 124.022 121.223 -0.020 0.000 2.307 129 L HA 0.494 4.836 4.340 0.004 0.000 0.282 129 L C -0.275 176.592 176.870 -0.006 0.000 1.051 129 L CA -1.190 53.638 54.840 -0.019 0.000 0.804 129 L CB 1.054 43.092 42.059 -0.034 0.000 1.197 129 L HN 0.481 nan 8.230 nan 0.000 0.431 130 L N 4.461 125.686 121.223 0.002 0.000 2.270 130 L HA 0.301 4.643 4.340 0.004 0.000 0.286 130 L C -0.163 176.704 176.870 -0.005 0.000 1.059 130 L CA -0.006 54.842 54.840 0.013 0.000 0.839 130 L CB 0.157 42.225 42.059 0.014 0.000 1.221 130 L HN 0.457 nan 8.230 nan 0.000 0.431 131 N N 7.043 125.751 118.700 0.013 0.000 2.402 131 N HA 0.203 4.945 4.740 0.004 0.000 0.259 131 N C -0.540 174.986 175.510 0.026 0.000 1.167 131 N CA 0.181 53.234 53.050 0.006 0.000 0.949 131 N CB 0.758 39.249 38.487 0.007 0.000 1.212 131 N HN 0.563 nan 8.380 nan 0.000 0.493 132 I N 1.896 122.460 120.570 -0.010 0.000 2.312 132 I HA 0.110 4.282 4.170 0.004 0.000 0.291 132 I C -0.009 175.979 176.117 -0.215 0.000 1.031 132 I CA -0.460 60.774 61.300 -0.110 0.000 1.293 132 I CB 0.774 38.626 38.000 -0.246 0.000 1.403 132 I HN 0.095 nan 8.210 nan 0.000 0.484 133 D N 7.297 127.581 120.400 -0.193 0.000 2.373 133 D HA 0.346 4.988 4.640 0.004 0.000 0.227 133 D C -0.572 175.613 176.300 -0.192 0.000 1.091 133 D CA -0.046 53.874 54.000 -0.134 0.000 0.840 133 D CB 1.205 41.975 40.800 -0.050 0.000 1.060 133 D HN 0.101 nan 8.370 nan 0.000 0.502 134 F N 1.452 121.434 119.950 0.053 0.000 2.399 134 F HA 0.259 4.789 4.527 0.004 0.000 0.334 134 F C 1.020 176.793 175.800 -0.044 0.000 1.097 134 F CA -0.971 57.041 58.000 0.021 0.000 1.076 134 F CB 0.998 39.996 39.000 -0.004 0.000 1.162 134 F HN 0.078 nan 8.300 nan 0.000 0.495 135 N N 3.196 121.985 118.700 0.149 0.000 2.626 135 N HA 0.311 5.053 4.740 0.004 0.000 0.242 135 N C -0.214 175.290 175.510 -0.010 0.000 1.005 135 N CA -0.155 52.906 53.050 0.018 0.000 0.905 135 N CB 0.438 38.917 38.487 -0.014 0.000 1.128 135 N HN 0.638 nan 8.380 nan 0.000 0.512 136 L N 0.943 122.116 121.223 -0.084 0.000 2.591 136 L HA 0.191 4.534 4.340 0.004 0.000 0.228 136 L C 1.100 178.013 176.870 0.072 0.000 1.133 136 L CA 0.022 54.827 54.840 -0.059 0.000 0.880 136 L CB -0.209 41.777 42.059 -0.122 0.000 1.033 136 L HN 0.583 nan 8.230 nan 0.000 0.450 137 Q N 1.440 121.257 119.800 0.028 0.000 2.269 137 Q HA -0.145 4.197 4.340 0.004 0.000 0.300 137 Q C -0.056 176.017 176.000 0.121 0.000 1.070 137 Q CA 0.564 56.455 55.803 0.147 0.000 0.957 137 Q CB 0.298 29.078 28.738 0.069 0.000 1.131 137 Q HN 0.225 nan 8.270 nan 0.000 0.377 138 D N 1.664 122.155 120.400 0.153 0.000 3.079 138 D HA -0.250 4.393 4.640 0.004 0.000 0.214 138 D C -0.203 176.149 176.300 0.087 0.000 1.145 138 D CA 0.689 54.743 54.000 0.089 0.000 0.958 138 D CB -1.259 39.572 40.800 0.051 0.000 1.117 138 D HN 0.534 nan 8.370 nan 0.000 0.416 139 I N 1.423 122.057 120.570 0.106 0.000 2.775 139 I HA 0.018 4.190 4.170 0.004 0.000 0.290 139 I C 0.726 176.958 176.117 0.191 0.000 1.203 139 I CA 0.427 61.775 61.300 0.080 0.000 1.433 139 I CB 0.548 38.570 38.000 0.037 0.000 1.354 139 I HN -0.062 nan 8.210 nan 0.000 0.579 143 E N 2.326 122.335 120.200 -0.317 0.000 2.277 143 E HA 0.260 4.612 4.350 0.004 0.000 0.274 143 E C -0.811 175.420 176.600 -0.615 0.000 1.022 143 E CA -0.413 55.583 56.400 -0.673 0.000 0.853 143 E CB 1.325 30.130 29.700 -1.493 0.000 1.086 143 E HN 0.177 nan 8.360 nan 0.000 0.397 144 K N 2.597 122.765 120.400 -0.387 0.000 2.150 144 K HA 0.128 4.450 4.320 0.004 0.000 0.261 144 K C -0.631 175.940 176.600 -0.048 0.000 1.127 144 K CA -0.206 56.015 56.287 -0.110 0.000 0.989 144 K CB 0.096 32.611 32.500 0.026 0.000 1.475 144 K HN 0.290 nan 8.250 nan 0.000 0.391 145 W N 2.177 123.535 121.300 0.097 0.000 2.216 145 W HA 0.194 4.857 4.660 0.004 0.000 0.326 145 W C 0.134 176.656 176.519 0.005 0.000 1.319 145 W CA -0.662 56.718 57.345 0.058 0.000 1.213 145 W CB 0.713 30.182 29.460 0.015 0.000 1.171 145 W HN 0.074 nan 8.180 nan 0.000 0.557 146 V N 4.783 124.852 119.914 0.259 0.000 2.760 146 V HA 0.308 4.431 4.120 0.004 0.000 0.309 146 V C -1.084 175.031 176.094 0.035 0.000 1.077 146 V CA -1.077 61.249 62.300 0.044 0.000 0.910 146 V CB 1.822 33.587 31.823 -0.097 0.000 1.008 146 V HN 0.278 nan 8.190 nan 0.000 0.424 147 L N 8.177 129.361 121.223 -0.065 0.000 2.283 147 L HA 0.662 5.005 4.340 0.004 0.000 0.281 147 L C -2.478 174.289 176.870 -0.172 0.000 1.033 147 L CA -1.752 53.007 54.840 -0.135 0.000 0.848 147 L CB 1.565 43.509 42.059 -0.191 0.000 1.226 147 L HN 0.408 nan 8.230 nan 0.000 0.429 148 P HA 0.278 nan 4.420 nan 0.000 0.292 148 P C -1.213 176.016 177.300 -0.119 0.000 1.326 148 P CA -0.169 62.861 63.100 -0.116 0.000 0.787 148 P CB 0.989 32.659 31.700 -0.051 0.000 0.903 149 L N 2.779 123.882 121.223 -0.200 0.000 2.329 149 L HA 0.643 4.985 4.340 0.004 0.000 0.279 149 L C 0.722 177.589 176.870 -0.006 0.000 1.014 149 L CA -0.393 54.331 54.840 -0.195 0.000 0.814 149 L CB 2.235 43.971 42.059 -0.539 0.000 1.257 149 L HN 0.291 nan 8.230 nan 0.000 0.424 150 T N 3.076 117.707 114.554 0.130 0.000 2.900 150 T HA 0.586 4.938 4.350 0.004 0.000 0.295 150 T C -0.644 174.186 174.700 0.217 0.000 1.044 150 T CA -0.424 61.799 62.100 0.206 0.000 0.995 150 T CB 1.204 70.127 68.868 0.091 0.000 1.072 150 T HN 0.353 nan 8.240 nan 0.000 0.473 151 I N 5.388 126.059 120.570 0.168 0.000 2.281 151 I HA 0.175 4.347 4.170 0.004 0.000 0.293 151 I C 1.641 177.791 176.117 0.055 0.000 1.085 151 I CA -0.401 60.922 61.300 0.039 0.000 1.257 151 I CB 1.403 39.308 38.000 -0.158 0.000 1.430 151 I HN 0.579 nan 8.210 nan 0.000 0.489 152 V N 1.265 121.200 119.914 0.036 0.000 3.306 152 V HA 0.133 4.255 4.120 0.004 0.000 0.264 152 V C 0.202 176.321 176.094 0.041 0.000 1.149 152 V CA 0.852 63.148 62.300 -0.006 0.000 1.143 152 V CB -0.357 31.446 31.823 -0.032 0.000 0.767 152 V HN 0.782 nan 8.190 nan 0.000 0.476 153 D N 0.439 120.812 120.400 -0.045 0.000 2.688 153 D HA 0.191 4.833 4.640 0.004 0.000 0.210 153 D C -0.296 175.817 176.300 -0.311 0.000 1.333 153 D CA 0.022 53.871 54.000 -0.251 0.000 0.920 153 D CB 1.584 42.306 40.800 -0.131 0.000 1.554 153 D HN 0.287 nan 8.370 nan 0.000 0.579 154 D N 2.744 122.766 120.400 -0.630 0.000 2.319 154 D HA 0.216 4.858 4.640 0.004 0.000 0.230 154 D C 1.531 177.676 176.300 -0.259 0.000 1.094 154 D CA 0.516 54.274 54.000 -0.405 0.000 0.856 154 D CB -0.131 40.422 40.800 -0.412 0.000 0.915 154 D HN 0.716 nan 8.370 nan 0.000 0.517 155 G N 0.111 108.792 108.800 -0.198 0.000 2.205 155 G HA2 -0.316 3.646 3.960 0.004 0.000 0.261 155 G HA3 -0.316 3.646 3.960 0.004 0.000 0.261 155 G C 0.499 175.376 174.900 -0.039 0.000 0.980 155 G CA 0.604 45.660 45.100 -0.073 0.000 0.632 155 G HN 0.874 nan 8.290 nan 0.000 0.533 156 S N -0.567 115.091 115.700 -0.069 0.000 2.645 156 S HA 0.601 5.074 4.470 0.004 0.000 0.266 156 S C 0.239 174.904 174.600 0.107 0.000 1.258 156 S CA -0.384 57.836 58.200 0.035 0.000 0.990 156 S CB 1.473 64.702 63.200 0.048 0.000 0.967 156 S HN 1.227 nan 8.310 nan 0.000 0.556 157 Y N 2.029 122.357 120.300 0.046 0.000 2.497 157 Y HA 0.397 4.949 4.550 0.004 0.000 0.334 157 Y C 1.012 176.969 175.900 0.095 0.000 1.199 157 Y CA 0.690 58.825 58.100 0.058 0.000 1.425 157 Y CB -0.142 38.344 38.460 0.043 0.000 1.291 157 Y HN 1.351 nan 8.280 nan 0.000 0.562 158 A N 3.663 125.995 122.820 -0.812 0.000 4.908 158 A HA -0.367 3.956 4.320 0.004 0.000 0.308 158 A C 0.550 178.075 177.584 -0.098 0.000 2.006 158 A CA 1.311 52.996 52.037 -0.588 0.000 0.714 158 A CB -2.098 16.557 19.000 -0.575 0.000 1.284 158 A HN 2.028 nan 8.150 nan 0.000 0.360 159 Y N -0.559 119.640 120.300 -0.168 0.000 2.984 159 Y HA 0.392 4.945 4.550 0.004 0.000 0.132 159 Y C 0.406 176.279 175.900 -0.045 0.000 1.924 159 Y CA 2.946 61.005 58.100 -0.068 0.000 0.976 159 Y CB -1.384 37.056 38.460 -0.033 0.000 1.560 159 Y HN 2.926 nan 8.280 nan 0.000 0.353 166 N N 0.851 119.191 118.700 -0.600 0.000 2.533 166 N HA 0.526 5.268 4.740 0.004 0.000 0.289 166 N C -1.726 173.601 175.510 -0.305 0.000 1.103 166 N CA -0.536 52.205 53.050 -0.514 0.000 0.877 166 N CB 0.793 39.167 38.487 -0.189 0.000 1.419 166 N HN 0.375 nan 8.380 nan 0.000 0.517 167 Y N 0.929 121.312 120.300 0.139 0.000 2.352 167 Y HA 0.682 5.234 4.550 0.004 0.000 0.326 167 Y C 0.954 176.931 175.900 0.130 0.000 1.166 167 Y CA -1.290 56.897 58.100 0.146 0.000 1.182 167 Y CB 0.889 39.426 38.460 0.127 0.000 1.216 167 Y HN 0.483 nan 8.280 nan 0.000 0.474 168 A N 3.112 126.043 122.820 0.186 0.000 2.409 168 A HA 0.527 4.850 4.320 0.004 0.000 0.262 168 A C -0.319 177.409 177.584 0.239 0.000 1.113 168 A CA -0.687 51.417 52.037 0.111 0.000 0.790 168 A CB -0.044 18.831 19.000 -0.210 0.000 1.046 168 A HN 0.827 nan 8.150 nan 0.000 0.496 169 K N 0.625 121.196 120.400 0.286 0.000 2.340 169 K HA 0.789 5.112 4.320 0.004 0.000 0.244 169 K C -0.865 175.873 176.600 0.231 0.000 0.973 169 K CA -0.576 55.870 56.287 0.265 0.000 0.828 169 K CB 2.582 35.172 32.500 0.149 0.000 1.226 169 K HN 0.801 nan 8.250 nan 0.000 0.437 170 A N 2.151 124.959 122.820 -0.020 0.000 2.429 170 A HA 0.468 4.790 4.320 0.004 0.000 0.289 170 A C -1.304 176.140 177.584 -0.233 0.000 1.043 170 A CA -0.710 51.195 52.037 -0.220 0.000 0.722 170 A CB 0.514 19.098 19.000 -0.693 0.000 1.243 170 A HN 0.619 nan 8.150 nan 0.000 0.415 171 L N 3.912 125.028 121.223 -0.179 0.000 2.321 171 L HA 0.351 4.693 4.340 0.004 0.000 0.272 171 L C -0.716 176.016 176.870 -0.229 0.000 1.050 171 L CA -0.228 54.492 54.840 -0.200 0.000 0.893 171 L CB 0.690 42.632 42.059 -0.194 0.000 1.272 171 L HN 0.586 nan 8.230 nan 0.000 0.435 172 L N 3.950 125.031 121.223 -0.237 0.000 2.325 172 L HA 0.267 4.609 4.340 0.004 0.000 0.284 172 L C 0.589 177.324 176.870 -0.225 0.000 1.089 172 L CA -0.078 54.618 54.840 -0.240 0.000 0.836 172 L CB 0.617 42.531 42.059 -0.242 0.000 1.184 172 L HN 0.516 nan 8.230 nan 0.000 0.444 173 K N 3.979 124.231 120.400 -0.247 0.000 2.250 173 K HA 0.282 4.605 4.320 0.004 0.000 0.285 173 K C -0.791 175.655 176.600 -0.257 0.000 1.097 173 K CA -0.504 55.660 56.287 -0.206 0.000 0.913 173 K CB 0.723 33.109 32.500 -0.190 0.000 1.179 173 K HN 0.363 nan 8.250 nan 0.000 0.462 174 V N 5.175 124.961 119.914 -0.213 0.000 2.427 174 V HA 0.107 4.230 4.120 0.004 0.000 0.268 174 V C -0.062 175.885 176.094 -0.245 0.000 1.046 174 V CA -0.637 61.462 62.300 -0.333 0.000 0.970 174 V CB 1.140 32.691 31.823 -0.454 0.000 1.001 174 V HN 0.403 nan 8.190 nan 0.000 0.476 175 V N 8.248 127.962 119.914 -0.332 0.000 2.284 175 V HA 0.314 4.436 4.120 0.004 0.000 0.274 175 V C -2.228 173.819 176.094 -0.079 0.000 1.023 175 V CA -1.853 60.317 62.300 -0.217 0.000 0.808 175 V CB 1.332 32.916 31.823 -0.398 0.000 1.035 175 V HN 0.719 nan 8.190 nan 0.000 0.445 176 P HA 0.323 nan 4.420 nan 0.000 0.269 176 P C -0.809 176.619 177.300 0.212 0.000 1.215 176 P CA 0.090 63.228 63.100 0.064 0.000 0.780 176 P CB 0.357 32.107 31.700 0.084 0.000 0.898 177 F N -0.533 119.472 119.950 0.092 0.000 2.641 177 F HA 0.684 5.214 4.527 0.004 0.000 0.308 177 F C -0.936 174.944 175.800 0.134 0.000 1.105 177 F CA -1.092 56.978 58.000 0.117 0.000 0.964 177 F CB 1.128 40.243 39.000 0.191 0.000 1.294 177 F HN 0.286 nan 8.300 nan 0.000 0.442 178 N N 0.189 119.008 118.700 0.198 0.000 3.002 178 N HA 0.376 5.119 4.740 0.004 0.000 0.331 178 N C -0.442 175.097 175.510 0.049 0.000 1.384 178 N CA -0.933 52.150 53.050 0.054 0.000 0.780 178 N CB 0.054 38.559 38.487 0.030 0.000 1.492 178 N HN 0.562 nan 8.380 nan 0.000 0.608 179 N N -1.304 117.230 118.700 -0.276 0.000 2.609 179 N HA -0.027 4.715 4.740 0.004 0.000 0.190 179 N C -0.365 174.686 175.510 -0.764 0.000 1.157 179 N CA 0.775 53.478 53.050 -0.578 0.000 0.918 179 N CB -0.233 37.712 38.487 -0.904 0.000 0.978 179 N HN 0.515 nan 8.380 nan 0.000 0.448 180 Y N -1.200 119.004 120.300 -0.161 0.000 2.675 180 Y HA 0.264 4.816 4.550 0.004 0.000 0.248 180 Y C 0.687 176.606 175.900 0.033 0.000 1.161 180 Y CA -0.808 57.150 58.100 -0.237 0.000 1.203 180 Y CB -0.004 38.005 38.460 -0.753 0.000 1.262 180 Y HN -0.111 nan 8.280 nan 0.000 0.544 181 S N -0.661 115.123 115.700 0.141 0.000 2.664 181 S HA 0.949 5.421 4.470 0.004 0.000 0.304 181 S C 0.314 174.983 174.600 0.116 0.000 1.099 181 S CA -0.097 58.186 58.200 0.139 0.000 1.003 181 S CB 2.449 65.714 63.200 0.108 0.000 1.092 181 S HN 0.659 nan 8.310 nan 0.000 0.525 182 G N 0.442 109.281 108.800 0.065 0.000 2.265 182 G HA2 0.171 4.134 3.960 0.004 0.000 0.246 182 G HA3 0.171 4.134 3.960 0.004 0.000 0.246 182 G C -0.686 174.254 174.900 0.066 0.000 1.299 182 G CA -0.293 44.841 45.100 0.056 0.000 1.117 182 G HN 1.409 nan 8.290 nan 0.000 0.485 183 S N 0.010 115.748 115.700 0.063 0.000 2.423 183 S HA 0.659 5.131 4.470 0.004 0.000 0.317 183 S C -0.726 173.961 174.600 0.144 0.000 1.065 183 S CA -0.429 57.842 58.200 0.119 0.000 1.111 183 S CB -0.201 63.048 63.200 0.082 0.000 0.968 183 S HN 0.520 nan 8.310 nan 0.000 0.474 184 Y N 3.049 123.445 120.300 0.160 0.000 2.335 184 Y HA 0.214 4.766 4.550 0.004 0.000 0.331 184 Y C 1.473 177.455 175.900 0.136 0.000 1.094 184 Y CA -0.189 58.021 58.100 0.184 0.000 1.253 184 Y CB 0.776 39.401 38.460 0.276 0.000 1.203 184 Y HN 0.424 nan 8.280 nan 0.000 0.508 185 T N 3.243 117.935 114.554 0.230 0.000 2.888 185 T HA 0.299 4.651 4.350 0.004 0.000 0.301 185 T C 0.598 175.408 174.700 0.182 0.000 1.001 185 T CA 0.262 62.462 62.100 0.167 0.000 1.147 185 T CB 0.409 69.353 68.868 0.126 0.000 0.931 185 T HN 0.772 nan 8.240 nan 0.000 0.541 186 A N 2.335 125.234 122.820 0.132 0.000 2.631 186 A HA 0.330 4.652 4.320 0.004 0.000 0.294 186 A C 1.838 179.456 177.584 0.056 0.000 1.156 186 A CA -0.153 51.947 52.037 0.105 0.000 0.963 186 A CB -0.079 18.982 19.000 0.100 0.000 1.202 186 A HN 0.771 nan 8.150 nan 0.000 0.523 187 S N -0.696 115.032 115.700 0.048 0.000 2.474 187 S HA 0.039 4.511 4.470 0.004 0.000 0.235 187 S C 1.027 175.625 174.600 -0.003 0.000 0.997 187 S CA 0.954 59.165 58.200 0.019 0.000 0.949 187 S CB -0.137 63.075 63.200 0.021 0.000 0.766 187 S HN 0.334 nan 8.310 nan 0.000 0.517 191 V N 3.297 123.004 119.914 -0.346 0.000 2.376 191 V HA 0.384 4.507 4.120 0.004 0.000 0.287 191 V C -1.274 174.706 176.094 -0.189 0.000 1.015 191 V CA -0.772 61.424 62.300 -0.173 0.000 0.834 191 V CB 0.463 32.216 31.823 -0.116 0.000 1.001 191 V HN 0.560 nan 8.190 nan 0.000 0.428 192 Y N 1.681 122.032 120.300 0.085 0.000 2.342 192 Y HA 0.503 5.055 4.550 0.004 0.000 0.334 192 Y C 1.078 177.090 175.900 0.188 0.000 1.067 192 Y CA -0.595 57.548 58.100 0.073 0.000 1.128 192 Y CB 1.458 39.899 38.460 -0.033 0.000 1.200 192 Y HN 0.477 nan 8.280 nan 0.000 0.464 193 T N 3.128 117.860 114.554 0.297 0.000 2.817 193 T HA 0.170 4.522 4.350 0.004 0.000 0.293 193 T C -0.717 174.032 174.700 0.081 0.000 0.964 193 T CA -0.465 61.744 62.100 0.183 0.000 1.085 193 T CB -0.097 68.838 68.868 0.112 0.000 0.921 193 T HN 0.281 nan 8.240 nan 0.000 0.502 194 Y N 3.071 123.311 120.300 -0.100 0.000 2.496 194 Y HA 0.274 4.827 4.550 0.004 0.000 0.334 194 Y C 0.587 176.439 175.900 -0.080 0.000 1.080 194 Y CA -0.253 57.799 58.100 -0.080 0.000 1.355 194 Y CB -0.010 38.388 38.460 -0.103 0.000 1.193 194 Y HN 0.443 nan 8.280 nan 0.000 0.523 195 I N 4.083 124.678 120.570 0.041 0.000 2.410 195 I HA 0.195 4.368 4.170 0.004 0.000 0.286 195 I C -0.318 175.812 176.117 0.022 0.000 1.009 195 I CA -0.846 60.466 61.300 0.021 0.000 1.111 195 I CB 1.197 39.197 38.000 -0.000 0.000 1.262 195 I HN 0.747 nan 8.210 nan 0.000 0.443 196 N N 4.540 123.258 118.700 0.031 0.000 2.758 196 N HA -0.198 4.544 4.740 0.004 0.000 0.248 196 N C 0.903 176.441 175.510 0.047 0.000 1.076 196 N CA 0.540 53.606 53.050 0.027 0.000 0.696 196 N CB -0.765 37.727 38.487 0.009 0.000 0.979 196 N HN 1.167 nan 8.380 nan 0.000 0.550 197 G N -0.340 108.521 108.800 0.102 0.000 2.184 197 G HA2 -0.399 3.564 3.960 0.004 0.000 0.264 197 G HA3 -0.399 3.564 3.960 0.004 0.000 0.264 197 G C -0.022 174.997 174.900 0.198 0.000 0.975 197 G CA 1.164 46.359 45.100 0.159 0.000 0.642 197 G HN 0.811 nan 8.290 nan 0.000 0.536 198 K N -0.325 120.105 120.400 0.049 0.000 2.426 198 K HA 0.705 5.028 4.320 0.004 0.000 0.251 198 K C -3.320 173.034 176.600 -0.410 0.000 0.941 198 K CA -2.526 53.664 56.287 -0.163 0.000 0.808 198 K CB 2.849 35.281 32.500 -0.113 0.000 1.265 198 K HN -0.051 nan 8.250 nan 0.000 0.432 199 P HA -0.024 nan 4.420 nan 0.000 0.265 199 P C -0.812 176.313 177.300 -0.291 0.000 1.193 199 P CA 0.135 62.856 63.100 -0.631 0.000 0.765 199 P CB 0.472 31.776 31.700 -0.660 0.000 0.823 200 D N 0.936 121.265 120.400 -0.118 0.000 2.363 200 D HA 0.011 4.653 4.640 0.004 0.000 0.240 200 D C 1.293 177.613 176.300 0.034 0.000 1.236 200 D CA 0.307 54.296 54.000 -0.018 0.000 0.927 200 D CB 0.642 41.469 40.800 0.045 0.000 1.150 200 D HN 0.347 nan 8.370 nan 0.000 0.458 201 T N -1.158 113.420 114.554 0.040 0.000 2.978 201 T HA 0.010 4.363 4.350 0.004 0.000 0.262 201 T C 0.776 175.583 174.700 0.178 0.000 1.063 201 T CA 0.030 62.173 62.100 0.071 0.000 1.140 201 T CB -0.144 68.737 68.868 0.021 0.000 0.886 201 T HN 0.228 nan 8.240 nan 0.000 0.470 202 N N 2.426 121.202 118.700 0.127 0.000 2.530 202 N HA 0.556 5.299 4.740 0.004 0.000 0.273 202 N C -0.713 174.825 175.510 0.047 0.000 1.173 202 N CA 0.068 53.164 53.050 0.076 0.000 0.967 202 N CB 1.383 39.891 38.487 0.035 0.000 1.109 202 N HN 0.594 nan 8.380 nan 0.000 0.453 203 A N 2.266 125.019 122.820 -0.111 0.000 2.435 203 A HA 0.642 4.964 4.320 0.004 0.000 0.304 203 A C -0.194 177.256 177.584 -0.224 0.000 1.064 203 A CA -0.704 51.114 52.037 -0.365 0.000 0.727 203 A CB 1.648 20.118 19.000 -0.884 0.000 1.284 203 A HN 0.626 nan 8.150 nan 0.000 0.415 204 R N -0.109 120.265 120.500 -0.210 0.000 2.598 204 R HA 0.762 5.104 4.340 0.004 0.000 0.279 204 R C -0.324 175.889 176.300 -0.144 0.000 0.984 204 R CA 0.003 56.021 56.100 -0.135 0.000 0.999 204 R CB 1.898 32.138 30.300 -0.100 0.000 1.114 204 R HN 0.914 nan 8.270 nan 0.000 0.493 205 T N -2.382 112.115 114.554 -0.094 0.000 2.868 205 T HA 0.457 4.809 4.350 0.004 0.000 0.306 205 T C -0.578 174.100 174.700 -0.036 0.000 1.224 205 T CA -0.735 61.324 62.100 -0.070 0.000 1.012 205 T CB 2.164 70.993 68.868 -0.065 0.000 1.221 205 T HN 0.436 nan 8.240 nan 0.000 0.499 206 T N -0.475 114.071 114.554 -0.013 0.000 2.907 206 T HA 0.491 4.843 4.350 0.004 0.000 0.290 206 T C 0.096 174.812 174.700 0.026 0.000 1.066 206 T CA -0.180 61.926 62.100 0.009 0.000 1.012 206 T CB 1.533 70.413 68.868 0.021 0.000 1.184 206 T HN 0.814 nan 8.240 nan 0.000 0.522 207 D N 0.806 121.228 120.400 0.036 0.000 2.305 207 D HA 0.121 4.763 4.640 0.004 0.000 0.206 207 D C 0.440 176.783 176.300 0.072 0.000 0.974 207 D CA 0.625 54.653 54.000 0.046 0.000 0.871 207 D CB 0.080 40.904 40.800 0.041 0.000 0.947 207 D HN 0.708 nan 8.370 nan 0.000 0.516 208 K N -1.848 118.604 120.400 0.086 0.000 2.575 208 K HA 0.593 4.916 4.320 0.004 0.000 0.279 208 K C -1.168 175.518 176.600 0.144 0.000 0.969 208 K CA -1.060 55.301 56.287 0.123 0.000 0.868 208 K CB 1.947 34.516 32.500 0.116 0.000 1.457 208 K HN -0.269 nan 8.250 nan 0.000 0.426 209 R N 0.774 121.396 120.500 0.202 0.000 2.651 209 R HA 0.403 4.746 4.340 0.004 0.000 0.278 209 R C -1.146 175.345 176.300 0.319 0.000 1.010 209 R CA -0.864 55.384 56.100 0.245 0.000 0.896 209 R CB 2.288 32.711 30.300 0.205 0.000 1.211 209 R HN 0.838 nan 8.270 nan 0.000 0.456 210 T N 0.810 115.496 114.554 0.220 0.000 2.767 210 T HA 0.445 4.797 4.350 0.004 0.000 0.288 210 T C 0.375 174.879 174.700 -0.326 0.000 0.963 210 T CA -0.497 61.551 62.100 -0.087 0.000 1.019 210 T CB 1.464 70.081 68.868 -0.418 0.000 0.923 210 T HN 0.628 nan 8.240 nan 0.000 0.468 211 G N 2.667 111.211 108.800 -0.427 0.000 2.347 211 G HA2 0.547 4.509 3.960 0.004 0.000 0.314 211 G HA3 0.547 4.509 3.960 0.004 0.000 0.314 211 G C -1.136 173.315 174.900 -0.750 0.000 1.126 211 G CA -0.448 44.063 45.100 -0.980 0.000 0.929 211 G HN 0.605 nan 8.290 nan 0.000 0.441 212 Y N 1.430 121.224 120.300 -0.844 0.000 2.387 212 Y HA 0.391 4.943 4.550 0.004 0.000 0.330 212 Y C 0.729 176.289 175.900 -0.566 0.000 1.133 212 Y CA -0.849 56.813 58.100 -0.731 0.000 1.152 212 Y CB 1.710 39.462 38.460 -1.179 0.000 1.215 212 Y HN 0.286 nan 8.280 nan 0.000 0.466 213 V N 3.175 123.020 119.914 -0.116 0.000 2.655 213 V HA -0.014 4.109 4.120 0.004 0.000 0.300 213 V C 0.471 176.529 176.094 -0.060 0.000 1.044 213 V CA 0.346 62.599 62.300 -0.079 0.000 1.095 213 V CB 0.993 32.807 31.823 -0.015 0.000 0.952 213 V HN 0.848 nan 8.190 nan 0.000 0.485 214 V N 3.035 122.890 119.914 -0.098 0.000 2.854 214 V HA 0.197 4.319 4.120 0.004 0.000 0.236 214 V C 0.314 176.214 176.094 -0.323 0.000 1.157 214 V CA 1.210 63.468 62.300 -0.070 0.000 1.187 214 V CB 0.804 32.639 31.823 0.020 0.000 0.949 214 V HN 1.115 nan 8.190 nan 0.000 0.488 215 D N -2.009 118.119 120.400 -0.453 0.000 3.009 215 D HA 0.090 4.733 4.640 0.004 0.000 0.318 215 D C 0.699 176.626 176.300 -0.621 0.000 1.273 215 D CA 0.072 53.519 54.000 -0.923 0.000 1.001 215 D CB -0.534 40.046 40.800 -0.367 0.000 1.411 215 D HN 0.016 nan 8.370 nan 0.000 0.577 216 N N -0.069 118.471 118.700 -0.266 0.000 2.289 216 N HA -0.173 4.570 4.740 0.004 0.000 0.184 216 N C 0.096 175.675 175.510 0.115 0.000 1.016 216 N CA 1.479 54.567 53.050 0.065 0.000 0.872 216 N CB -0.752 37.861 38.487 0.211 0.000 0.973 216 N HN 0.566 nan 8.380 nan 0.000 0.433 217 N N -1.615 117.169 118.700 0.140 0.000 2.387 217 N HA 0.165 4.908 4.740 0.004 0.000 0.259 217 N C -1.204 174.426 175.510 0.199 0.000 1.369 217 N CA -0.606 52.575 53.050 0.218 0.000 0.867 217 N CB 0.487 39.092 38.487 0.197 0.000 1.341 217 N HN -0.087 nan 8.380 nan 0.000 0.495 218 S N 0.594 116.391 115.700 0.161 0.000 2.549 218 S HA 0.794 5.266 4.470 0.004 0.000 0.280 218 S C -0.391 174.249 174.600 0.066 0.000 1.109 218 S CA -0.877 57.419 58.200 0.160 0.000 0.905 218 S CB 1.649 64.930 63.200 0.135 0.000 1.081 218 S HN 0.376 nan 8.310 nan 0.000 0.477 219 I N -1.000 119.602 120.570 0.053 0.000 3.354 219 I HA 0.911 5.083 4.170 0.004 0.000 0.316 219 I C -1.738 174.317 176.117 -0.103 0.000 1.182 219 I CA -1.463 59.786 61.300 -0.085 0.000 0.942 219 I CB 2.012 39.922 38.000 -0.151 0.000 1.299 219 I HN 0.666 nan 8.210 nan 0.000 0.473 220 F N 0.279 120.063 119.950 -0.277 0.000 2.613 220 F HA 0.839 5.368 4.527 0.004 0.000 0.310 220 F C -2.170 173.355 175.800 -0.459 0.000 1.085 220 F CA -1.277 56.530 58.000 -0.322 0.000 0.945 220 F CB 1.386 40.225 39.000 -0.267 0.000 1.298 220 F HN 0.365 nan 8.300 nan 0.000 0.455 221 F N 0.854 120.844 119.950 0.066 0.000 2.598 221 F HA 0.590 5.119 4.527 0.004 0.000 0.327 221 F C -0.974 174.810 175.800 -0.026 0.000 1.057 221 F CA -1.152 56.847 58.000 -0.001 0.000 0.957 221 F CB 1.520 40.458 39.000 -0.103 0.000 1.278 221 F HN 0.375 nan 8.300 nan 0.000 0.484 222 Y N 1.162 121.714 120.300 0.420 0.000 2.316 222 Y HA 0.520 5.072 4.550 0.004 0.000 0.331 222 Y C 0.553 176.486 175.900 0.054 0.000 1.083 222 Y CA -1.184 57.040 58.100 0.207 0.000 1.206 222 Y CB 0.503 39.077 38.460 0.190 0.000 1.195 222 Y HN 0.666 nan 8.280 nan 0.000 0.497 223 A N 3.048 125.884 122.820 0.028 0.000 2.587 223 A HA 0.370 4.692 4.320 0.004 0.000 0.235 223 A C 1.335 178.771 177.584 -0.248 0.000 1.044 223 A CA 0.674 52.509 52.037 -0.336 0.000 0.754 223 A CB -0.979 17.419 19.000 -1.004 0.000 0.968 223 A HN 1.341 nan 8.150 nan 0.000 0.509 224 G N 0.750 109.567 108.800 0.029 0.000 2.651 224 G HA2 -0.292 3.670 3.960 0.004 0.000 0.315 224 G HA3 -0.292 3.670 3.960 0.004 0.000 0.315 224 G C 0.623 175.584 174.900 0.102 0.000 1.258 224 G CA 0.815 46.040 45.100 0.209 0.000 1.002 224 G HN 1.304 nan 8.290 nan 0.000 0.551 225 L N 0.962 122.217 121.223 0.052 0.000 2.818 225 L HA 0.339 4.681 4.340 0.004 0.000 0.243 225 L C 0.737 177.595 176.870 -0.021 0.000 1.185 225 L CA -0.724 54.112 54.840 -0.007 0.000 0.988 225 L CB 0.058 42.070 42.059 -0.079 0.000 1.292 225 L HN 0.309 nan 8.230 nan 0.000 0.519 226 I N 1.510 122.069 120.570 -0.020 0.000 2.826 226 I HA -0.169 4.004 4.170 0.004 0.000 0.295 226 I C 0.932 177.000 176.117 -0.083 0.000 1.213 226 I CA 0.634 61.866 61.300 -0.114 0.000 1.436 226 I CB -0.164 37.692 38.000 -0.241 0.000 1.348 226 I HN 0.252 nan 8.210 nan 0.000 0.570 227 N N 6.547 125.180 118.700 -0.111 0.000 2.440 227 N HA -0.047 4.695 4.740 0.004 0.000 0.265 227 N C 0.875 176.288 175.510 -0.162 0.000 1.239 227 N CA 0.277 53.272 53.050 -0.091 0.000 0.909 227 N CB 0.562 39.001 38.487 -0.081 0.000 1.066 227 N HN 0.455 nan 8.380 nan 0.000 0.474 228 E N 1.339 121.486 120.200 -0.088 0.000 2.478 228 E HA -0.041 4.311 4.350 0.004 0.000 0.198 228 E C -0.393 176.118 176.600 -0.148 0.000 1.046 228 E CA 0.531 56.859 56.400 -0.120 0.000 0.870 228 E CB 0.323 30.136 29.700 0.189 0.000 0.818 228 E HN 0.583 nan 8.360 nan 0.000 0.527 232 K N 1.014 121.335 120.400 -0.131 0.000 2.057 232 K HA -0.056 4.267 4.320 0.004 0.000 0.207 232 K C 0.628 177.174 176.600 -0.090 0.000 1.049 232 K CA 0.595 56.808 56.287 -0.123 0.000 0.931 232 K CB 0.041 32.463 32.500 -0.130 0.000 0.714 232 K HN 0.445 nan 8.250 nan 0.000 0.440 236 K N 1.823 122.247 120.400 0.040 0.000 2.209 236 K HA 0.001 4.323 4.320 0.004 0.000 0.204 236 K C 1.149 177.730 176.600 -0.032 0.000 1.048 236 K CA 1.426 57.728 56.287 0.025 0.000 0.940 236 K CB -0.040 32.427 32.500 -0.054 0.000 0.729 236 K HN 0.211 nan 8.250 nan 0.000 0.451 237 K N -0.055 120.298 120.400 -0.079 0.000 2.362 237 K HA -0.083 4.240 4.320 0.004 0.000 0.200 237 K C 0.516 176.953 176.600 -0.270 0.000 1.046 237 K CA 0.953 57.122 56.287 -0.197 0.000 0.952 237 K CB 0.003 32.357 32.500 -0.243 0.000 0.753 237 K HN 0.278 nan 8.250 nan 0.000 0.466 238 Y N 1.009 121.361 120.300 0.087 0.000 2.524 238 Y HA 0.156 4.708 4.550 0.004 0.000 0.266 238 Y C -0.163 175.739 175.900 0.003 0.000 1.180 238 Y CA -0.410 57.739 58.100 0.082 0.000 1.244 238 Y CB 0.135 38.667 38.460 0.120 0.000 1.125 238 Y HN -0.245 nan 8.280 nan 0.000 0.524 239 K N 1.529 121.916 120.400 -0.021 0.000 2.401 239 K HA 0.267 4.590 4.320 0.004 0.000 0.278 239 K C -0.562 175.851 176.600 -0.311 0.000 1.018 239 K CA 0.335 56.439 56.287 -0.304 0.000 0.981 239 K CB 0.609 32.700 32.500 -0.683 0.000 0.933 239 K HN 0.148 nan 8.250 nan 0.000 0.477 240 I N 3.401 123.810 120.570 -0.269 0.000 2.382 240 I HA 0.142 4.314 4.170 0.004 0.000 0.285 240 I C -0.363 175.632 176.117 -0.204 0.000 1.007 240 I CA -0.950 60.112 61.300 -0.397 0.000 1.142 240 I CB 1.297 38.989 38.000 -0.513 0.000 1.289 240 I HN 0.498 nan 8.210 nan 0.000 0.453 241 N N 5.796 124.363 118.700 -0.222 0.000 2.497 241 N HA 0.325 5.067 4.740 0.004 0.000 0.271 241 N C -0.702 174.748 175.510 -0.101 0.000 1.142 241 N CA -0.115 52.874 53.050 -0.101 0.000 0.965 241 N CB 2.232 40.656 38.487 -0.105 0.000 1.077 241 N HN 0.221 nan 8.380 nan 0.000 0.462 242 V N 2.320 122.201 119.914 -0.055 0.000 2.443 242 V HA 0.159 4.281 4.120 0.004 0.000 0.293 242 V C -0.599 175.448 176.094 -0.078 0.000 1.021 242 V CA -0.725 61.510 62.300 -0.108 0.000 0.848 242 V CB 1.275 33.021 31.823 -0.128 0.000 0.998 242 V HN 0.687 nan 8.190 nan 0.000 0.424 243 H N 4.522 123.460 119.070 -0.219 0.000 2.481 243 H HA 0.630 5.188 4.556 0.004 0.000 0.333 243 H C -1.317 173.843 175.328 -0.279 0.000 1.066 243 H CA -0.838 55.122 56.048 -0.147 0.000 1.209 243 H CB 1.119 30.840 29.762 -0.069 0.000 1.445 243 H HN 0.441 nan 8.280 nan 0.000 0.488 244 F N 4.485 123.945 119.950 -0.818 0.000 2.404 244 F HA 0.319 4.848 4.527 0.004 0.000 0.358 244 F C 0.679 176.079 175.800 -0.667 0.000 1.120 244 F CA -0.402 57.095 58.000 -0.840 0.000 1.144 244 F CB 0.717 38.894 39.000 -1.372 0.000 1.133 244 F HN 0.360 nan 8.300 nan 0.000 0.495 245 K N 1.887 122.226 120.400 -0.102 0.000 2.106 245 K HA 0.172 4.494 4.320 0.004 0.000 0.246 245 K C 0.815 177.523 176.600 0.181 0.000 0.987 245 K CA -0.708 55.589 56.287 0.017 0.000 0.904 245 K CB 1.281 33.829 32.500 0.079 0.000 1.071 245 K HN 0.453 nan 8.250 nan 0.000 0.453 246 E N 1.241 121.523 120.200 0.136 0.000 2.204 246 E HA -0.193 4.160 4.350 0.004 0.000 0.195 246 E C 0.843 177.508 176.600 0.107 0.000 0.990 246 E CA 1.603 58.086 56.400 0.138 0.000 0.821 246 E CB 0.035 29.799 29.700 0.107 0.000 0.750 246 E HN 0.567 nan 8.360 nan 0.000 0.477 247 D N -1.893 118.558 120.400 0.084 0.000 2.339 247 D HA 0.087 4.730 4.640 0.004 0.000 0.217 247 D C 1.058 177.340 176.300 -0.029 0.000 1.050 247 D CA 0.665 54.685 54.000 0.033 0.000 0.856 247 D CB 0.048 40.871 40.800 0.038 0.000 0.922 247 D HN 0.182 nan 8.370 nan 0.000 0.518 248 G N 0.183 108.941 108.800 -0.069 0.000 2.132 248 G HA2 -0.221 3.741 3.960 0.004 0.000 0.234 248 G HA3 -0.221 3.741 3.960 0.004 0.000 0.234 248 G C 0.295 175.102 174.900 -0.156 0.000 0.989 248 G CA 0.416 45.265 45.100 -0.417 0.000 0.676 248 G HN 0.786 nan 8.290 nan 0.000 0.522 249 T N -1.170 113.434 114.554 0.083 0.000 2.888 249 T HA 0.794 5.146 4.350 0.004 0.000 0.284 249 T C -0.036 174.755 174.700 0.151 0.000 1.017 249 T CA -1.134 61.038 62.100 0.119 0.000 1.022 249 T CB 2.581 71.493 68.868 0.072 0.000 1.013 249 T HN 0.253 nan 8.240 nan 0.000 0.465 250 L N 2.254 123.520 121.223 0.072 0.000 2.360 250 L HA 0.561 4.903 4.340 0.004 0.000 0.271 250 L C 0.387 177.247 176.870 -0.017 0.000 1.057 250 L CA -0.366 54.418 54.840 -0.093 0.000 0.803 250 L CB 1.139 43.073 42.059 -0.208 0.000 1.207 250 L HN 0.797 nan 8.230 nan 0.000 0.445 254 Q N 2.621 122.055 119.800 -0.610 0.000 2.395 254 Q HA -0.052 4.290 4.340 0.004 0.000 0.271 254 Q C -0.204 175.627 176.000 -0.281 0.000 1.026 254 Q CA 1.030 56.530 55.803 -0.505 0.000 0.900 254 Q CB 1.256 29.821 28.738 -0.288 0.000 1.266 254 Q HN 0.816 nan 8.270 nan 0.000 0.430 255 D N 1.337 121.576 120.400 -0.269 0.000 2.162 255 D HA -0.135 4.507 4.640 0.004 0.000 0.203 255 D C -0.245 175.961 176.300 -0.156 0.000 0.967 255 D CA 0.469 54.340 54.000 -0.215 0.000 0.840 255 D CB 0.113 40.745 40.800 -0.280 0.000 0.972 255 D HN 0.655 nan 8.370 nan 0.000 0.482 256 D N 0.164 120.478 120.400 -0.143 0.000 2.389 256 D HA -0.034 4.609 4.640 0.004 0.000 0.263 256 D C -1.427 174.829 176.300 -0.074 0.000 1.255 256 D CA -1.491 52.450 54.000 -0.098 0.000 0.914 256 D CB 1.274 42.025 40.800 -0.082 0.000 1.116 256 D HN 0.119 nan 8.370 nan 0.000 0.502 257 P HA -0.158 nan 4.420 nan 0.000 0.218 257 P C 0.933 178.210 177.300 -0.037 0.000 1.148 257 P CA 0.999 64.070 63.100 -0.047 0.000 0.822 257 P CB 0.043 31.717 31.700 -0.043 0.000 0.784 258 S N -2.123 113.552 115.700 -0.043 0.000 2.575 258 S HA 0.053 4.525 4.470 0.004 0.000 0.215 258 S C 0.971 175.544 174.600 -0.045 0.000 0.966 258 S CA -0.071 58.103 58.200 -0.043 0.000 0.911 258 S CB -1.254 61.914 63.200 -0.052 0.000 0.780 258 S HN -0.006 nan 8.310 nan 0.000 0.514 259 N N 2.129 120.809 118.700 -0.033 0.000 2.686 259 N HA -0.209 4.533 4.740 0.004 0.000 0.261 259 N C -0.150 175.335 175.510 -0.041 0.000 1.001 259 N CA 0.831 53.878 53.050 -0.005 0.000 0.764 259 N CB -1.498 37.013 38.487 0.039 0.000 0.898 259 N HN 0.874 nan 8.380 nan 0.000 0.544 263 F N 2.069 122.107 119.950 0.147 0.000 2.518 263 F HA 0.237 4.766 4.527 0.004 0.000 0.359 263 F C 0.376 176.247 175.800 0.118 0.000 1.118 263 F CA 0.550 58.645 58.000 0.158 0.000 1.287 263 F CB 0.617 39.645 39.000 0.046 0.000 1.132 263 F HN -0.002 nan 8.300 nan 0.000 0.587 264 E N 6.488 126.250 120.200 -0.729 0.000 2.334 264 E HA 0.230 4.582 4.350 0.004 0.000 0.280 264 E C -1.901 174.340 176.600 -0.598 0.000 0.899 264 E CA -0.954 55.161 56.400 -0.474 0.000 0.813 264 E CB 1.313 30.927 29.700 -0.144 0.000 1.318 264 E HN 0.685 nan 8.360 nan 0.000 0.399 265 L N 5.336 126.276 121.223 -0.472 0.000 2.416 265 L HA 0.407 4.749 4.340 0.004 0.000 0.272 265 L C -0.881 175.976 176.870 -0.021 0.000 1.161 265 L CA 0.352 55.091 54.840 -0.168 0.000 0.845 265 L CB 0.647 42.737 42.059 0.051 0.000 1.119 265 L HN 0.531 nan 8.230 nan 0.000 0.464 266 I N 5.861 126.466 120.570 0.057 0.000 2.382 266 I HA 0.615 4.787 4.170 0.004 0.000 0.285 266 I C 0.697 176.859 176.117 0.075 0.000 1.007 266 I CA -0.042 61.293 61.300 0.059 0.000 1.142 266 I CB 0.890 38.926 38.000 0.061 0.000 1.289 266 I HN 0.880 nan 8.210 nan 0.000 0.453 267 G N 4.850 113.685 108.800 0.058 0.000 2.527 267 G HA2 -0.172 3.790 3.960 0.004 0.000 0.227 267 G HA3 -0.172 3.790 3.960 0.004 0.000 0.227 267 G C -0.231 174.713 174.900 0.073 0.000 1.291 267 G CA -0.204 44.931 45.100 0.058 0.000 0.904 267 G HN 0.787 nan 8.290 nan 0.000 0.577 268 T N -0.065 114.533 114.554 0.074 0.000 2.864 268 T HA 0.704 5.056 4.350 0.004 0.000 0.299 268 T C -2.118 172.642 174.700 0.100 0.000 1.011 268 T CA -0.594 61.556 62.100 0.082 0.000 0.975 268 T CB 2.250 71.156 68.868 0.062 0.000 0.962 268 T HN 0.756 nan 8.240 nan 0.000 0.448 269 P HA 0.440 nan 4.420 nan 0.000 0.272 269 P C -0.500 176.881 177.300 0.136 0.000 1.223 269 P CA -0.089 63.110 63.100 0.165 0.000 0.784 269 P CB 0.925 32.743 31.700 0.197 0.000 0.923 270 T N 1.142 115.792 114.554 0.160 0.000 2.901 270 T HA 0.616 4.968 4.350 0.004 0.000 0.293 270 T C -1.071 173.784 174.700 0.258 0.000 1.084 270 T CA -0.274 61.917 62.100 0.152 0.000 1.008 270 T CB 1.012 69.932 68.868 0.087 0.000 1.170 270 T HN 0.501 nan 8.240 nan 0.000 0.509 271 Y N -0.693 119.667 120.300 0.101 0.000 2.615 271 Y HA 0.808 5.361 4.550 0.004 0.000 0.341 271 Y C -0.821 175.188 175.900 0.182 0.000 1.089 271 Y CA -1.165 57.044 58.100 0.182 0.000 1.049 271 Y CB 1.310 39.931 38.460 0.269 0.000 1.296 271 Y HN 0.640 nan 8.280 nan 0.000 0.470 272 S N 1.399 117.275 115.700 0.293 0.000 2.540 272 S HA 0.691 5.163 4.470 0.004 0.000 0.275 272 S C -1.488 173.293 174.600 0.302 0.000 1.123 272 S CA -0.580 57.703 58.200 0.138 0.000 0.907 272 S CB 1.631 64.885 63.200 0.088 0.000 1.081 272 S HN 1.040 nan 8.310 nan 0.000 0.476 273 S N 1.555 117.401 115.700 0.244 0.000 2.473 273 S HA 0.844 5.317 4.470 0.004 0.000 0.307 273 S C -0.889 173.810 174.600 0.165 0.000 1.094 273 S CA -0.236 58.115 58.200 0.252 0.000 1.070 273 S CB 1.109 64.477 63.200 0.280 0.000 1.019 273 S HN 0.896 nan 8.310 nan 0.000 0.480 274 T N 2.898 117.558 114.554 0.176 0.000 2.900 274 T HA 0.639 4.992 4.350 0.004 0.000 0.303 274 T C -1.408 173.400 174.700 0.181 0.000 1.142 274 T CA -0.699 61.492 62.100 0.152 0.000 1.007 274 T CB 1.798 70.745 68.868 0.133 0.000 1.156 274 T HN 0.465 nan 8.240 nan 0.000 0.490 275 S N 1.072 116.848 115.700 0.127 0.000 2.575 275 S HA 0.805 5.278 4.470 0.004 0.000 0.278 275 S C -0.435 174.215 174.600 0.084 0.000 1.139 275 S CA -0.810 57.445 58.200 0.092 0.000 0.954 275 S CB 1.636 64.850 63.200 0.023 0.000 1.054 275 S HN 0.872 nan 8.310 nan 0.000 0.483 279 A N 1.259 124.043 122.820 -0.060 0.000 1.897 279 A HA 0.015 4.338 4.320 0.004 0.000 0.215 279 A C 1.736 179.284 177.584 -0.060 0.000 1.181 279 A CA 2.095 54.103 52.037 -0.048 0.000 0.620 279 A CB -0.494 18.488 19.000 -0.030 0.000 0.821 279 A HN 0.591 nan 8.150 nan 0.000 0.443 280 T N 0.299 114.809 114.554 -0.074 0.000 2.770 280 T HA 0.010 4.362 4.350 0.004 0.000 0.258 280 T C 0.866 175.497 174.700 -0.115 0.000 1.039 280 T CA 0.826 62.882 62.100 -0.073 0.000 1.143 280 T CB -0.116 68.714 68.868 -0.063 0.000 0.866 280 T HN 0.453 nan 8.240 nan 0.000 0.428 281 R N 1.940 122.312 120.500 -0.213 0.000 2.522 281 R HA 0.249 4.591 4.340 0.004 0.000 0.290 281 R C -2.283 173.727 176.300 -0.484 0.000 1.216 281 R CA -1.775 54.063 56.100 -0.438 0.000 1.250 281 R CB 0.605 30.517 30.300 -0.647 0.000 1.143 281 R HN 0.210 nan 8.270 nan 0.000 0.553 282 P HA -0.195 nan 4.420 nan 0.000 0.220 282 P C 0.461 177.725 177.300 -0.060 0.000 1.144 282 P CA 1.238 64.280 63.100 -0.096 0.000 0.800 282 P CB -0.017 31.689 31.700 0.010 0.000 0.772 283 Y N -2.686 117.598 120.300 -0.026 0.000 2.523 283 Y HA 0.325 4.878 4.550 0.004 0.000 0.279 283 Y C 0.811 176.684 175.900 -0.045 0.000 1.139 283 Y CA -0.803 57.278 58.100 -0.032 0.000 1.296 283 Y CB -0.867 37.575 38.460 -0.032 0.000 1.045 283 Y HN -0.217 nan 8.280 nan 0.000 0.538 284 L N 3.084 124.079 121.223 -0.379 0.000 2.281 284 L HA 0.255 4.598 4.340 0.004 0.000 0.285 284 L C -0.085 176.694 176.870 -0.152 0.000 1.074 284 L CA -0.685 54.001 54.840 -0.256 0.000 0.817 284 L CB 0.598 42.424 42.059 -0.388 0.000 1.168 284 L HN 0.329 nan 8.230 nan 0.000 0.434 285 E N 5.743 125.877 120.200 -0.109 0.000 2.174 285 E HA 0.319 4.672 4.350 0.004 0.000 0.282 285 E C -0.872 175.630 176.600 -0.164 0.000 0.992 285 E CA -0.667 55.669 56.400 -0.106 0.000 0.803 285 E CB 0.709 30.360 29.700 -0.082 0.000 1.090 285 E HN 0.542 nan 8.360 nan 0.000 0.396 286 R N 4.160 124.558 120.500 -0.170 0.000 2.246 286 R HA 0.305 4.647 4.340 0.004 0.000 0.332 286 R C -0.189 175.862 176.300 -0.415 0.000 0.974 286 R CA -0.588 55.317 56.100 -0.324 0.000 0.837 286 R CB 1.393 31.530 30.300 -0.271 0.000 1.145 286 R HN 0.389 nan 8.270 nan 0.000 0.467 287 R N 3.369 123.581 120.500 -0.481 0.000 2.338 287 R HA 0.270 4.613 4.340 0.004 0.000 0.317 287 R C -1.224 174.813 176.300 -0.439 0.000 0.968 287 R CA -0.486 55.416 56.100 -0.329 0.000 0.849 287 R CB 0.782 30.952 30.300 -0.218 0.000 1.128 287 R HN 0.480 nan 8.270 nan 0.000 0.448 288 Y N 2.540 122.822 120.300 -0.030 0.000 2.352 288 Y HA 0.372 4.924 4.550 0.004 0.000 0.339 288 Y C -0.197 175.737 175.900 0.057 0.000 0.992 288 Y CA -0.847 57.250 58.100 -0.004 0.000 1.100 288 Y CB 2.197 40.667 38.460 0.016 0.000 1.192 288 Y HN 0.147 nan 8.280 nan 0.000 0.458 289 V N 4.071 124.113 119.914 0.213 0.000 2.350 289 V HA 0.321 4.444 4.120 0.004 0.000 0.285 289 V C -0.561 175.773 176.094 0.401 0.000 1.014 289 V CA -0.838 61.651 62.300 0.315 0.000 0.831 289 V CB 1.347 33.345 31.823 0.293 0.000 1.000 289 V HN 0.752 nan 8.190 nan 0.000 0.433 290 Q N 5.129 125.178 119.800 0.416 0.000 2.293 290 Q HA 0.728 5.071 4.340 0.004 0.000 0.261 290 Q C -0.801 175.467 176.000 0.447 0.000 0.960 290 Q CA -0.541 55.495 55.803 0.389 0.000 0.882 290 Q CB 1.965 30.851 28.738 0.246 0.000 1.275 290 Q HN 0.885 nan 8.270 nan 0.000 0.445 294 E N 1.011 121.429 120.200 0.364 0.000 2.343 294 E HA 0.551 4.903 4.350 0.004 0.000 0.286 294 E C -2.220 174.553 176.600 0.288 0.000 0.915 294 E CA -0.664 55.850 56.400 0.190 0.000 0.784 294 E CB 2.491 32.232 29.700 0.068 0.000 1.251 294 E HN 0.834 nan 8.360 nan 0.000 0.407 295 Y N 0.633 121.067 120.300 0.222 0.000 2.689 295 Y HA 0.655 5.207 4.550 0.004 0.000 0.333 295 Y C -1.448 174.551 175.900 0.165 0.000 1.208 295 Y CA -1.223 56.924 58.100 0.078 0.000 1.055 295 Y CB 1.069 39.512 38.460 -0.028 0.000 1.304 295 Y HN 0.188 nan 8.280 nan 0.000 0.455 296 D N 1.326 121.920 120.400 0.323 0.000 2.269 296 D HA 0.625 5.268 4.640 0.004 0.000 0.244 296 D C -1.052 175.582 176.300 0.556 0.000 0.992 296 D CA 0.069 54.289 54.000 0.367 0.000 0.894 296 D CB 2.333 43.229 40.800 0.160 0.000 1.248 296 D HN 0.619 nan 8.370 nan 0.000 0.468 297 F N -1.400 118.771 119.950 0.367 0.000 2.817 297 F HA 0.465 4.995 4.527 0.004 0.000 0.317 297 F C -1.848 174.164 175.800 0.354 0.000 1.168 297 F CA -0.905 57.329 58.000 0.390 0.000 0.911 297 F CB 1.112 40.459 39.000 0.577 0.000 1.337 297 F HN 0.086 nan 8.300 nan 0.000 0.464 298 Q N 1.144 121.086 119.800 0.236 0.000 2.365 298 Q HA 0.333 4.675 4.340 0.004 0.000 0.269 298 Q C -1.971 174.323 176.000 0.490 0.000 1.061 298 Q CA -1.059 54.805 55.803 0.103 0.000 0.816 298 Q CB 2.641 31.478 28.738 0.166 0.000 1.325 298 Q HN 0.645 nan 8.270 nan 0.000 0.446 299 D N 1.978 122.595 120.400 0.362 0.000 2.329 299 D HA 0.207 4.849 4.640 0.004 0.000 0.232 299 D C -0.727 175.924 176.300 0.585 0.000 1.088 299 D CA -0.558 53.773 54.000 0.552 0.000 0.835 299 D CB 0.518 41.564 40.800 0.410 0.000 1.078 299 D HN 0.539 nan 8.370 nan 0.000 0.495 300 F N 1.175 121.398 119.950 0.455 0.000 2.764 300 F HA 0.294 4.823 4.527 0.004 0.000 0.310 300 F C 0.732 176.593 175.800 0.102 0.000 1.124 300 F CA -0.391 57.742 58.000 0.222 0.000 1.252 300 F CB 0.077 39.164 39.000 0.144 0.000 1.010 300 F HN 0.187 nan 8.300 nan 0.000 0.518 301 T N -4.006 110.452 114.554 -0.159 0.000 3.275 301 T HA 0.109 4.461 4.350 0.004 0.000 0.298 301 T C 0.951 175.591 174.700 -0.100 0.000 0.988 301 T CA 0.246 62.228 62.100 -0.197 0.000 0.936 301 T CB -1.259 67.469 68.868 -0.233 0.000 1.159 301 T HN 0.433 nan 8.240 nan 0.000 0.519 302 Y N 0.463 120.765 120.300 0.003 0.000 2.561 302 Y HA 0.490 5.043 4.550 0.004 0.000 0.291 302 Y C 1.976 177.881 175.900 0.009 0.000 1.141 302 Y CA 0.138 58.242 58.100 0.006 0.000 1.303 302 Y CB -0.708 37.773 38.460 0.034 0.000 1.015 302 Y HN 0.185 nan 8.280 nan 0.000 0.547 303 G N -0.145 108.457 108.800 -0.330 0.000 2.880 303 G HA2 0.406 4.369 3.960 0.004 0.000 0.209 303 G HA3 0.406 4.369 3.960 0.004 0.000 0.209 303 G C 0.703 175.554 174.900 -0.082 0.000 1.157 303 G CA 0.286 45.276 45.100 -0.183 0.000 0.779 303 G HN 0.928 nan 8.290 nan 0.000 0.539 304 G N -0.936 107.818 108.800 -0.076 0.000 2.525 304 G HA2 0.124 4.087 3.960 0.004 0.000 0.685 304 G HA3 0.124 4.087 3.960 0.004 0.000 0.685 304 G C -0.262 174.604 174.900 -0.056 0.000 1.290 304 G CA -0.145 44.926 45.100 -0.049 0.000 0.915 304 G HN 0.721 nan 8.290 nan 0.000 0.548 305 S N -0.142 115.532 115.700 -0.043 0.000 2.549 305 S HA 0.517 4.989 4.470 0.004 0.000 0.279 305 S C 1.655 176.237 174.600 -0.030 0.000 1.321 305 S CA 1.765 59.942 58.200 -0.039 0.000 1.054 305 S CB 0.313 63.489 63.200 -0.039 0.000 0.899 305 S HN 2.656 nan 8.310 nan 0.000 0.497 306 G N 3.466 112.253 108.800 -0.022 0.000 2.153 306 G HA2 -0.212 3.750 3.960 0.004 0.000 0.252 306 G HA3 -0.212 3.750 3.960 0.004 0.000 0.252 306 G C 0.036 174.926 174.900 -0.016 0.000 0.994 306 G CA 0.436 45.528 45.100 -0.014 0.000 0.698 306 G HN 0.921 nan 8.290 nan 0.000 0.521 307 T N 0.023 114.561 114.554 -0.026 0.000 2.824 307 T HA 0.577 4.929 4.350 0.004 0.000 0.282 307 T C -0.351 174.327 174.700 -0.037 0.000 0.993 307 T CA -0.672 61.407 62.100 -0.035 0.000 0.967 307 T CB 2.421 71.258 68.868 -0.053 0.000 0.960 307 T HN 0.288 nan 8.240 nan 0.000 0.441 308 E N 1.955 122.141 120.200 -0.024 0.000 2.200 308 E HA 0.506 4.859 4.350 0.004 0.000 0.283 308 E C -0.117 176.457 176.600 -0.042 0.000 1.015 308 E CA -0.647 55.746 56.400 -0.013 0.000 0.819 308 E CB 1.183 30.884 29.700 0.002 0.000 1.081 308 E HN 0.548 nan 8.360 nan 0.000 0.397 309 V N 0.464 120.339 119.914 -0.066 0.000 3.102 309 V HA 0.509 4.631 4.120 0.004 0.000 0.312 309 V C 0.015 176.112 176.094 0.005 0.000 1.135 309 V CA -1.186 61.049 62.300 -0.107 0.000 1.022 309 V CB 1.442 33.003 31.823 -0.437 0.000 1.056 309 V HN 0.524 nan 8.190 nan 0.000 0.436 310 I N 2.654 123.276 120.570 0.087 0.000 2.587 310 I HA 0.239 4.412 4.170 0.004 0.000 0.284 310 I C -2.126 174.138 176.117 0.245 0.000 1.134 310 I CA -1.108 60.274 61.300 0.136 0.000 1.410 310 I CB 0.665 38.741 38.000 0.126 0.000 1.392 310 I HN 0.465 nan 8.210 nan 0.000 0.545 311 P HA 0.159 nan 4.420 nan 0.000 0.268 311 P C -0.506 176.862 177.300 0.114 0.000 1.205 311 P CA 0.129 63.368 63.100 0.231 0.000 0.771 311 P CB 0.515 32.298 31.700 0.139 0.000 0.858 312 I N 2.925 123.530 120.570 0.058 0.000 2.307 312 I HA 0.245 4.417 4.170 0.004 0.000 0.289 312 I C 0.858 176.652 176.117 -0.538 0.000 1.021 312 I CA -0.676 60.453 61.300 -0.285 0.000 1.224 312 I CB 0.748 38.477 38.000 -0.451 0.000 1.376 312 I HN 0.182 nan 8.210 nan 0.000 0.470 313 K N 6.037 126.147 120.400 -0.483 0.000 2.249 313 K HA 0.390 4.713 4.320 0.004 0.000 0.280 313 K C -1.579 174.728 176.600 -0.489 0.000 1.033 313 K CA -0.182 55.810 56.287 -0.492 0.000 0.946 313 K CB 0.735 32.882 32.500 -0.589 0.000 1.005 313 K HN 0.343 nan 8.250 nan 0.000 0.469 314 Y N 1.619 121.842 120.300 -0.128 0.000 2.462 314 Y HA 0.345 4.897 4.550 0.004 0.000 0.346 314 Y C -0.296 175.770 175.900 0.277 0.000 0.976 314 Y CA -1.056 57.088 58.100 0.073 0.000 1.044 314 Y CB 1.686 40.058 38.460 -0.146 0.000 1.230 314 Y HN 0.493 nan 8.280 nan 0.000 0.455 315 R N 1.542 122.350 120.500 0.514 0.000 2.255 315 R HA 0.705 5.047 4.340 0.004 0.000 0.326 315 R C -2.065 174.407 176.300 0.287 0.000 0.986 315 R CA -0.546 55.779 56.100 0.375 0.000 0.847 315 R CB 0.615 31.040 30.300 0.207 0.000 1.111 315 R HN 0.508 nan 8.270 nan 0.000 0.452 316 V N 3.674 123.631 119.914 0.073 0.000 2.398 316 V HA 0.870 4.993 4.120 0.004 0.000 0.286 316 V C -0.350 175.671 176.094 -0.121 0.000 1.026 316 V CA -0.441 61.793 62.300 -0.110 0.000 0.868 316 V CB 1.241 32.732 31.823 -0.554 0.000 0.982 316 V HN 0.938 nan 8.190 nan 0.000 0.443 317 A N 3.292 126.083 122.820 -0.049 0.000 2.517 317 A HA 1.009 5.332 4.320 0.004 0.000 0.297 317 A C 0.047 177.499 177.584 -0.220 0.000 1.050 317 A CA 0.175 52.145 52.037 -0.110 0.000 0.694 317 A CB 1.865 20.881 19.000 0.028 0.000 1.277 317 A HN 1.824 nan 8.150 nan 0.000 0.400 318 G N 0.186 108.724 108.800 -0.437 0.000 2.295 318 G HA2 0.597 4.559 3.960 0.004 0.000 0.155 318 G HA3 0.597 4.559 3.960 0.004 0.000 0.155 318 G C -0.129 174.402 174.900 -0.614 0.000 1.307 318 G CA 0.699 45.566 45.100 -0.389 0.000 1.140 318 G HN 2.426 nan 8.290 nan 0.000 0.470 322 L N 3.875 125.000 121.223 -0.164 0.000 2.295 322 L HA 0.893 5.236 4.340 0.004 0.000 0.285 322 L C -1.110 175.629 176.870 -0.218 0.000 1.035 322 L CA -0.686 53.837 54.840 -0.528 0.000 0.806 322 L CB 1.056 42.387 42.059 -1.213 0.000 1.214 322 L HN 0.661 nan 8.230 nan 0.000 0.426 323 L N 5.138 126.235 121.223 -0.210 0.000 2.325 323 L HA 0.731 5.073 4.340 0.004 0.000 0.278 323 L C -0.909 175.756 176.870 -0.343 0.000 1.023 323 L CA -0.272 54.389 54.840 -0.299 0.000 0.811 323 L CB 1.357 43.275 42.059 -0.235 0.000 1.249 323 L HN 0.794 nan 8.230 nan 0.000 0.431 324 R N 3.392 123.640 120.500 -0.420 0.000 2.500 324 R HA 0.487 4.830 4.340 0.004 0.000 0.299 324 R C -1.538 174.506 176.300 -0.427 0.000 1.038 324 R CA -0.389 55.452 56.100 -0.433 0.000 0.903 324 R CB 0.567 30.627 30.300 -0.400 0.000 1.177 324 R HN 0.723 nan 8.270 nan 0.000 0.455 325 N N 5.236 123.683 118.700 -0.420 0.000 2.434 325 N HA 0.355 5.097 4.740 0.004 0.000 0.272 325 N C -0.544 174.771 175.510 -0.325 0.000 1.040 325 N CA -0.021 52.827 53.050 -0.337 0.000 0.956 325 N CB 1.432 39.752 38.487 -0.278 0.000 1.108 325 N HN 0.507 nan 8.380 nan 0.000 0.481 326 I N 1.685 122.113 120.570 -0.237 0.000 2.466 326 I HA 0.131 4.304 4.170 0.004 0.000 0.289 326 I C -0.045 176.021 176.117 -0.084 0.000 1.026 326 I CA -0.858 60.331 61.300 -0.184 0.000 1.078 326 I CB 1.821 39.721 38.000 -0.167 0.000 1.249 326 I HN 0.294 nan 8.210 nan 0.000 0.429 327 N N 4.234 122.910 118.700 -0.040 0.000 2.439 327 N HA 0.049 4.791 4.740 0.004 0.000 0.243 327 N C 1.133 176.668 175.510 0.043 0.000 1.088 327 N CA -0.037 53.060 53.050 0.078 0.000 0.940 327 N CB 1.019 39.543 38.487 0.063 0.000 1.180 327 N HN 0.751 nan 8.380 nan 0.000 0.505 328 T N 1.051 115.649 114.554 0.073 0.000 2.881 328 T HA -0.186 4.166 4.350 0.004 0.000 0.270 328 T C 1.391 176.103 174.700 0.020 0.000 1.068 328 T CA 1.143 63.263 62.100 0.033 0.000 1.131 328 T CB -0.156 68.738 68.868 0.043 0.000 0.871 328 T HN 0.517 nan 8.240 nan 0.000 0.479 329 Q N 0.386 120.197 119.800 0.018 0.000 2.248 329 Q HA 0.083 4.426 4.340 0.004 0.000 0.208 329 Q C 0.355 176.333 176.000 -0.036 0.000 0.984 329 Q CA 0.754 56.537 55.803 -0.033 0.000 0.875 329 Q CB -0.358 28.308 28.738 -0.120 0.000 0.910 329 Q HN 0.637 nan 8.270 nan 0.000 0.433 330 I N 1.742 122.294 120.570 -0.029 0.000 2.331 330 I HA 0.077 4.250 4.170 0.004 0.000 0.292 330 I C -1.622 174.486 176.117 -0.014 0.000 0.998 330 I CA -1.873 59.412 61.300 -0.024 0.000 1.267 330 I CB 1.401 39.386 38.000 -0.025 0.000 1.386 330 I HN -0.046 nan 8.210 nan 0.000 0.476 331 P HA -0.031 nan 4.420 nan 0.000 0.222 331 P C 0.200 177.502 177.300 0.003 0.000 1.157 331 P CA 0.478 63.576 63.100 -0.003 0.000 0.816 331 P CB 0.104 31.803 31.700 -0.002 0.000 0.813 332 D N 1.035 121.440 120.400 0.009 0.000 2.493 332 D HA -0.085 4.557 4.640 0.004 0.000 0.240 332 D C 1.495 177.813 176.300 0.029 0.000 1.142 332 D CA 0.170 54.184 54.000 0.023 0.000 0.872 332 D CB 0.680 41.499 40.800 0.032 0.000 1.173 332 D HN 0.232 nan 8.370 nan 0.000 0.467 333 E N 2.126 122.351 120.200 0.041 0.000 2.150 333 E HA -0.208 4.144 4.350 0.004 0.000 0.193 333 E C 0.498 177.154 176.600 0.093 0.000 0.985 333 E CA 0.920 57.347 56.400 0.046 0.000 0.814 333 E CB 0.059 29.788 29.700 0.048 0.000 0.752 333 E HN 0.443 nan 8.360 nan 0.000 0.466 334 D N 0.692 121.180 120.400 0.148 0.000 2.149 334 D HA -0.124 4.518 4.640 0.004 0.000 0.206 334 D C 2.004 178.410 176.300 0.176 0.000 0.967 334 D CA 1.095 55.254 54.000 0.266 0.000 0.848 334 D CB -0.345 40.647 40.800 0.319 0.000 0.998 334 D HN 0.125 nan 8.370 nan 0.000 0.474 335 Q N 1.091 120.961 119.800 0.117 0.000 2.170 335 Q HA -0.171 4.171 4.340 0.004 0.000 0.203 335 Q C 1.968 177.978 176.000 0.017 0.000 0.976 335 Q CA 1.525 57.377 55.803 0.081 0.000 0.858 335 Q CB -0.247 28.526 28.738 0.058 0.000 0.907 335 Q HN 0.469 nan 8.270 nan 0.000 0.433 336 Q N -0.583 119.208 119.800 -0.016 0.000 2.291 336 Q HA -0.039 4.303 4.340 0.004 0.000 0.205 336 Q C 0.071 175.979 176.000 -0.154 0.000 0.970 336 Q CA 0.367 56.132 55.803 -0.064 0.000 0.876 336 Q CB -0.299 28.406 28.738 -0.055 0.000 0.935 336 Q HN 0.377 nan 8.270 nan 0.000 0.455 337 I N 2.519 122.939 120.570 -0.250 0.000 2.588 337 I HA -0.011 4.161 4.170 0.004 0.000 0.283 337 I C 0.013 175.805 176.117 -0.542 0.000 1.119 337 I CA 0.206 61.177 61.300 -0.548 0.000 1.419 337 I CB 0.758 38.156 38.000 -1.005 0.000 1.394 337 I HN 0.145 nan 8.210 nan 0.000 0.562 338 E N 5.750 125.629 120.200 -0.535 0.000 2.063 338 E HA 0.173 4.526 4.350 0.004 0.000 0.265 338 E C -1.082 175.251 176.600 -0.444 0.000 0.919 338 E CA -0.411 55.777 56.400 -0.353 0.000 0.756 338 E CB 0.730 30.313 29.700 -0.195 0.000 1.120 338 E HN 0.401 nan 8.360 nan 0.000 0.414 339 W N 0.000 121.124 121.300 -0.293 0.000 2.388 339 W HA 0.000 4.662 4.660 0.004 0.000 0.303 339 W CA 0.000 57.117 57.345 -0.381 0.000 1.226 339 W CB 0.000 29.023 29.460 -0.728 0.000 1.126 339 W HN 0.000 nan 8.180 nan 0.000 0.535