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 3izb_1_a DATA FIRST_RESID 1 DATA SEQUENCE MASNEVLVLR GTLEGHNGWV TSLATSAGQP NLLLSASRDK TLISWKLTGD DATA SEQUENCE DQKFGVPVRS FKGHSHIVQD CTLTADGAYA LSASWDKTLR LWDVATGETY DATA SEQUENCE QRFVGHKSDV MSVDIDKKAS MIISGSRDKT IKVWTIKGQC LATLLGHNDW DATA SEQUENCE VSQVRVVPNE KADDDSVTII SAGNDKMVKA WNLNQFQIEA DFIGHNSNIN DATA SEQUENCE TLTASPDGTL IASAGKDGEI MLWNLAAKKA MYTLSAQDEV FSLAFSPNRY DATA SEQUENCE WLAAATATGI KVFSLDPQYL VDDLRPEFAG YSKAAEPHAV SLAWSADGQT DATA SEQUENCE LFAGYTDNVI RVWQVMTAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.223 176.300 -0.128 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 A N 2.307 124.988 122.820 -0.231 0.000 2.386 2 A HA 0.685 5.006 4.320 0.000 0.000 0.248 2 A C -0.023 177.516 177.584 -0.075 0.000 1.082 2 A CA -0.114 51.779 52.037 -0.239 0.000 0.789 2 A CB 0.413 19.013 19.000 -0.667 0.000 1.025 2 A HN 0.781 nan 8.150 nan 0.000 0.490 3 S N 0.739 116.448 115.700 0.016 0.000 2.645 3 S HA 0.210 4.680 4.470 0.000 0.000 0.266 3 S C 0.532 175.212 174.600 0.132 0.000 1.258 3 S CA -0.658 57.582 58.200 0.067 0.000 0.990 3 S CB 0.202 63.448 63.200 0.077 0.000 0.967 3 S HN 0.765 nan 8.310 nan 0.000 0.556 4 N N 1.939 120.702 118.700 0.105 0.000 2.340 4 N HA 0.093 4.833 4.740 0.000 0.000 0.236 4 N C -0.201 175.386 175.510 0.128 0.000 1.296 4 N CA 0.294 53.411 53.050 0.112 0.000 0.896 4 N CB 0.158 38.683 38.487 0.064 0.000 1.127 4 N HN 0.571 nan 8.380 nan 0.000 0.442 5 E N 0.139 120.393 120.200 0.090 0.000 2.129 5 E HA 0.403 4.753 4.350 0.000 0.000 0.268 5 E C -1.245 175.377 176.600 0.037 0.000 0.900 5 E CA -0.525 55.903 56.400 0.046 0.000 0.755 5 E CB 1.205 30.845 29.700 -0.100 0.000 1.117 5 E HN 0.124 nan 8.360 nan 0.000 0.410 6 V N 5.828 125.777 119.914 0.059 0.000 2.380 6 V HA 0.313 4.433 4.120 0.000 0.000 0.286 6 V C -0.905 175.247 176.094 0.096 0.000 1.015 6 V CA -0.621 61.715 62.300 0.060 0.000 0.834 6 V CB 1.090 32.941 31.823 0.047 0.000 1.009 6 V HN 0.531 nan 8.190 nan 0.000 0.428 7 L N 6.378 127.687 121.223 0.143 0.000 2.341 7 L HA 0.878 5.218 4.340 0.000 0.000 0.278 7 L C -0.263 176.806 176.870 0.332 0.000 1.005 7 L CA -0.309 54.689 54.840 0.264 0.000 0.818 7 L CB 2.084 44.343 42.059 0.334 0.000 1.259 7 L HN 0.582 nan 8.230 nan 0.000 0.418 8 V N 0.702 120.746 119.914 0.217 0.000 3.188 8 V HA 0.609 4.730 4.120 0.000 0.000 0.305 8 V C -0.688 175.146 176.094 -0.433 0.000 1.232 8 V CA -1.321 60.870 62.300 -0.182 0.000 1.043 8 V CB 1.931 33.632 31.823 -0.204 0.000 1.068 8 V HN 0.580 nan 8.190 nan 0.000 0.439 9 L N 0.073 120.670 121.223 -1.043 0.000 2.325 9 L HA 0.617 4.957 4.340 0.000 0.000 0.284 9 L C 1.341 177.972 176.870 -0.398 0.000 1.089 9 L CA -0.332 53.968 54.840 -0.900 0.000 0.836 9 L CB 0.113 41.582 42.059 -0.984 0.000 1.184 9 L HN 0.669 nan 8.230 nan 0.000 0.444 10 R N 2.969 123.345 120.500 -0.206 0.000 2.066 10 R HA 0.145 4.486 4.340 0.000 0.000 0.232 10 R C 0.866 177.093 176.300 -0.122 0.000 1.131 10 R CA 1.107 57.136 56.100 -0.118 0.000 0.955 10 R CB -0.030 30.245 30.300 -0.043 0.000 0.851 10 R HN 0.936 nan 8.270 nan 0.000 0.432 11 G N -1.078 107.646 108.800 -0.126 0.000 2.684 11 G HA2 0.393 4.353 3.960 0.000 0.000 0.290 11 G HA3 0.393 4.353 3.960 0.000 0.000 0.290 11 G C -1.345 173.473 174.900 -0.137 0.000 1.425 11 G CA -0.533 44.504 45.100 -0.104 0.000 0.822 11 G HN 0.082 nan 8.290 nan 0.000 0.482 12 T N -1.074 113.405 114.554 -0.125 0.000 2.841 12 T HA 0.757 5.108 4.350 0.000 0.000 0.283 12 T C -0.234 174.376 174.700 -0.148 0.000 1.000 12 T CA -0.679 61.331 62.100 -0.149 0.000 0.977 12 T CB 1.354 70.144 68.868 -0.129 0.000 0.979 12 T HN 0.472 nan 8.240 nan 0.000 0.446 13 L N 1.503 122.581 121.223 -0.241 0.000 2.304 13 L HA 0.836 5.176 4.340 0.000 0.000 0.268 13 L C 0.190 176.910 176.870 -0.250 0.000 1.010 13 L CA -1.090 53.586 54.840 -0.274 0.000 0.813 13 L CB 1.898 43.642 42.059 -0.524 0.000 1.315 13 L HN 0.814 nan 8.230 nan 0.000 0.445 14 E N -1.218 118.857 120.200 -0.208 0.000 2.449 14 E HA 0.498 4.848 4.350 0.000 0.000 0.278 14 E C -0.287 176.305 176.600 -0.013 0.000 1.059 14 E CA 0.221 56.547 56.400 -0.123 0.000 0.854 14 E CB 2.246 31.910 29.700 -0.060 0.000 1.465 14 E HN 0.707 nan 8.360 nan 0.000 0.462 15 G N 0.507 109.373 108.800 0.110 0.000 2.797 15 G HA2 -0.162 3.799 3.960 0.000 0.000 0.195 15 G HA3 -0.162 3.799 3.960 0.000 0.000 0.195 15 G C -0.353 174.722 174.900 0.292 0.000 1.026 15 G CA -0.101 45.137 45.100 0.230 0.000 0.759 15 G HN 0.519 nan 8.290 nan 0.000 0.475 16 H N 1.982 121.255 119.070 0.338 0.000 2.764 16 H HA 0.368 4.924 4.556 0.000 0.000 0.341 16 H C 1.463 176.852 175.328 0.100 0.000 1.072 16 H CA 0.190 56.428 56.048 0.316 0.000 1.444 16 H CB 0.931 30.907 29.762 0.357 0.000 1.458 16 H HN 0.195 nan 8.280 nan 0.000 0.572 17 N N 2.184 121.073 118.700 0.315 0.000 2.135 17 N HA -0.058 4.682 4.740 0.000 0.000 0.186 17 N C 1.038 176.498 175.510 -0.084 0.000 1.027 17 N CA 1.041 54.141 53.050 0.083 0.000 0.849 17 N CB 0.240 38.767 38.487 0.067 0.000 1.002 17 N HN 0.634 nan 8.380 nan 0.000 0.425 18 G N -1.057 107.683 108.800 -0.101 0.000 2.938 18 G HA2 0.349 4.310 3.960 0.000 0.000 0.258 18 G HA3 0.349 4.310 3.960 0.000 0.000 0.258 18 G C -0.773 173.933 174.900 -0.323 0.000 1.356 18 G CA -0.694 44.218 45.100 -0.313 0.000 1.052 18 G HN 0.068 nan 8.290 nan 0.000 0.550 19 W N 0.401 121.707 121.300 0.010 0.000 2.347 19 W HA 0.259 4.919 4.660 0.000 0.000 0.333 19 W C -0.332 176.161 176.519 -0.044 0.000 1.383 19 W CA -0.392 56.950 57.345 -0.005 0.000 1.283 19 W CB 0.269 29.723 29.460 -0.010 0.000 1.253 19 W HN -0.047 nan 8.180 nan 0.000 0.563 20 V N 4.017 123.977 119.914 0.075 0.000 2.356 20 V HA -0.047 4.073 4.120 0.000 0.000 0.258 20 V C 1.132 177.220 176.094 -0.010 0.000 1.065 20 V CA 0.457 62.740 62.300 -0.028 0.000 0.935 20 V CB 0.771 32.575 31.823 -0.032 0.000 1.061 20 V HN 0.730 nan 8.190 nan 0.000 0.484 21 T N 2.843 117.391 114.554 -0.010 0.000 2.937 21 T HA 0.047 4.397 4.350 0.000 0.000 0.260 21 T C 0.866 175.541 174.700 -0.041 0.000 1.051 21 T CA 1.307 63.395 62.100 -0.020 0.000 1.141 21 T CB 0.192 69.068 68.868 0.014 0.000 0.879 21 T HN 0.624 nan 8.240 nan 0.000 0.459 22 S N -0.771 114.920 115.700 -0.015 0.000 2.625 22 S HA 0.741 5.212 4.470 0.000 0.000 0.271 22 S C -1.947 172.666 174.600 0.021 0.000 1.161 22 S CA -0.899 57.309 58.200 0.012 0.000 0.820 22 S CB 1.213 64.435 63.200 0.036 0.000 1.137 22 S HN 0.502 nan 8.310 nan 0.000 0.470 23 L N -0.064 121.171 121.223 0.020 0.000 2.671 23 L HA 1.067 5.407 4.340 0.000 0.000 0.259 23 L C -1.349 175.505 176.870 -0.027 0.000 1.021 23 L CA -1.072 53.754 54.840 -0.022 0.000 0.871 23 L CB 1.362 43.364 42.059 -0.095 0.000 1.472 23 L HN 0.931 nan 8.230 nan 0.000 0.410 24 A N 0.530 123.308 122.820 -0.070 0.000 2.540 24 A HA 0.695 5.015 4.320 0.000 0.000 0.297 24 A C -0.808 176.715 177.584 -0.102 0.000 1.056 24 A CA -0.284 51.722 52.037 -0.051 0.000 0.700 24 A CB 1.980 20.964 19.000 -0.027 0.000 1.280 24 A HN 0.786 nan 8.150 nan 0.000 0.398 25 T N 0.425 114.932 114.554 -0.078 0.000 2.922 25 T HA 0.573 4.923 4.350 0.000 0.000 0.285 25 T C 0.574 175.234 174.700 -0.067 0.000 1.005 25 T CA 0.153 62.201 62.100 -0.087 0.000 1.061 25 T CB 0.806 69.633 68.868 -0.068 0.000 1.007 25 T HN 0.955 nan 8.240 nan 0.000 0.502 26 S N 1.262 116.922 115.700 -0.068 0.000 2.617 26 S HA 0.537 5.007 4.470 0.000 0.000 0.269 26 S C 1.407 175.976 174.600 -0.051 0.000 1.292 26 S CA -0.179 57.987 58.200 -0.058 0.000 1.010 26 S CB 0.637 63.808 63.200 -0.047 0.000 0.944 26 S HN 0.833 nan 8.310 nan 0.000 0.536 27 A N 3.378 126.176 122.820 -0.038 0.000 1.969 27 A HA 0.134 4.454 4.320 0.000 0.000 0.218 27 A C 2.101 179.663 177.584 -0.036 0.000 1.169 27 A CA 1.630 53.647 52.037 -0.034 0.000 0.635 27 A CB -1.400 17.590 19.000 -0.016 0.000 0.810 27 A HN 0.989 nan 8.150 nan 0.000 0.445 28 G N -1.791 106.993 108.800 -0.026 0.000 2.469 28 G HA2 0.105 4.065 3.960 0.000 0.000 0.219 28 G HA3 0.105 4.065 3.960 0.000 0.000 0.219 28 G C 0.643 175.526 174.900 -0.027 0.000 1.150 28 G CA 1.292 46.381 45.100 -0.019 0.000 0.763 28 G HN 0.619 nan 8.290 nan 0.000 0.561 29 Q N -2.295 117.482 119.800 -0.039 0.000 3.063 29 Q HA 0.062 4.402 4.340 0.000 0.000 0.333 29 Q C -3.006 172.967 176.000 -0.044 0.000 0.836 29 Q CA -1.105 54.667 55.803 -0.051 0.000 0.941 29 Q CB 0.514 29.234 28.738 -0.031 0.000 1.414 29 Q HN -0.018 nan 8.270 nan 0.000 0.510 30 P HA 0.077 nan 4.420 nan 0.000 0.264 30 P C -0.909 176.406 177.300 0.025 0.000 1.236 30 P CA 0.821 63.922 63.100 0.002 0.000 0.811 30 P CB 0.396 32.108 31.700 0.021 0.000 0.840 31 N N 1.730 120.450 118.700 0.034 0.000 2.451 31 N HA 0.147 4.887 4.740 0.000 0.000 0.233 31 N C -0.659 174.886 175.510 0.057 0.000 1.718 31 N CA -0.178 52.897 53.050 0.042 0.000 1.506 31 N CB -0.353 38.147 38.487 0.021 0.000 1.111 31 N HN 0.077 nan 8.380 nan 0.000 1.023 32 L N 2.407 123.650 121.223 0.033 0.000 2.410 32 L HA 0.323 4.663 4.340 0.000 0.000 0.273 32 L C -0.145 176.729 176.870 0.006 0.000 1.152 32 L CA 0.352 55.209 54.840 0.028 0.000 0.855 32 L CB 0.139 42.191 42.059 -0.012 0.000 1.129 32 L HN 0.347 nan 8.230 nan 0.000 0.463 33 L N 5.049 126.295 121.223 0.039 0.000 2.381 33 L HA 0.549 4.889 4.340 0.000 0.000 0.274 33 L C -1.138 175.761 176.870 0.049 0.000 0.988 33 L CA -0.584 54.226 54.840 -0.050 0.000 0.824 33 L CB 1.827 43.763 42.059 -0.206 0.000 1.263 33 L HN 0.503 nan 8.230 nan 0.000 0.410 34 L N 4.188 125.390 121.223 -0.035 0.000 2.334 34 L HA 0.782 5.122 4.340 0.000 0.000 0.272 34 L C -0.378 176.558 176.870 0.111 0.000 1.020 34 L CA 0.202 55.050 54.840 0.014 0.000 0.812 34 L CB 2.031 44.029 42.059 -0.102 0.000 1.264 34 L HN 0.822 nan 8.230 nan 0.000 0.439 35 S N 2.279 118.154 115.700 0.291 0.000 2.550 35 S HA 0.954 5.424 4.470 0.000 0.000 0.270 35 S C -1.085 173.758 174.600 0.405 0.000 1.145 35 S CA -0.473 57.929 58.200 0.337 0.000 0.852 35 S CB 1.366 64.790 63.200 0.374 0.000 1.119 35 S HN 0.943 nan 8.310 nan 0.000 0.465 36 A N 0.906 123.815 122.820 0.150 0.000 2.413 36 A HA 0.962 5.282 4.320 0.000 0.000 0.307 36 A C -0.378 177.184 177.584 -0.038 0.000 1.087 36 A CA -0.737 51.380 52.037 0.134 0.000 0.750 36 A CB 1.854 20.928 19.000 0.123 0.000 1.296 36 A HN 0.820 nan 8.150 nan 0.000 0.423 37 S N -0.710 114.990 115.700 -0.001 0.000 2.627 37 S HA 0.444 4.914 4.470 0.000 0.000 0.283 37 S C 0.999 175.650 174.600 0.085 0.000 1.127 37 S CA -0.692 57.499 58.200 -0.015 0.000 0.863 37 S CB 1.792 64.943 63.200 -0.083 0.000 1.121 37 S HN 0.737 nan 8.310 nan 0.000 0.479 38 R N 1.396 121.996 120.500 0.166 0.000 2.193 38 R HA -0.107 4.233 4.340 0.000 0.000 0.229 38 R C 1.319 177.600 176.300 -0.031 0.000 1.110 38 R CA 1.727 57.937 56.100 0.184 0.000 0.988 38 R CB -0.328 30.200 30.300 0.381 0.000 0.871 38 R HN 0.798 nan 8.270 nan 0.000 0.458 39 D N 0.562 120.968 120.400 0.011 0.000 2.384 39 D HA -0.191 4.449 4.640 0.000 0.000 0.222 39 D C -0.039 176.166 176.300 -0.158 0.000 0.976 39 D CA 0.879 54.820 54.000 -0.099 0.000 0.915 39 D CB 0.024 40.836 40.800 0.020 0.000 0.896 39 D HN 0.240 nan 8.370 nan 0.000 0.523 40 K N -1.420 118.917 120.400 -0.104 0.000 3.456 40 K HA -0.122 4.198 4.320 0.000 0.000 0.297 40 K C 0.043 176.642 176.600 -0.001 0.000 1.371 40 K CA 0.822 57.085 56.287 -0.041 0.000 0.916 40 K CB -2.363 30.117 32.500 -0.033 0.000 1.413 40 K HN 0.192 nan 8.250 nan 0.000 0.474 41 T N 0.779 115.356 114.554 0.038 0.000 2.902 41 T HA 0.607 4.957 4.350 0.000 0.000 0.283 41 T C -1.118 173.637 174.700 0.092 0.000 1.009 41 T CA -0.732 61.399 62.100 0.052 0.000 1.051 41 T CB 1.018 69.925 68.868 0.064 0.000 0.999 41 T HN 0.226 nan 8.240 nan 0.000 0.474 42 L N 5.917 127.154 121.223 0.022 0.000 2.362 42 L HA 0.758 5.098 4.340 0.000 0.000 0.275 42 L C -1.388 175.426 176.870 -0.093 0.000 0.998 42 L CA -0.492 54.363 54.840 0.025 0.000 0.820 42 L CB 1.225 43.223 42.059 -0.102 0.000 1.270 42 L HN 0.642 nan 8.230 nan 0.000 0.415 43 I N 2.899 123.360 120.570 -0.182 0.000 2.686 43 I HA 0.427 4.597 4.170 0.000 0.000 0.295 43 I C -0.605 175.180 176.117 -0.552 0.000 1.114 43 I CA -0.676 60.275 61.300 -0.583 0.000 1.038 43 I CB 2.259 39.588 38.000 -1.117 0.000 1.238 43 I HN 0.588 nan 8.210 nan 0.000 0.420 44 S N 4.410 119.761 115.700 -0.582 0.000 2.475 44 S HA 0.659 5.129 4.470 0.000 0.000 0.298 44 S C -1.686 172.590 174.600 -0.540 0.000 1.119 44 S CA -0.362 57.602 58.200 -0.393 0.000 1.085 44 S CB 0.676 63.815 63.200 -0.102 0.000 1.028 44 S HN 0.464 nan 8.310 nan 0.000 0.489 45 W N 2.700 123.983 121.300 -0.028 0.000 2.819 45 W HA 0.507 5.167 4.660 0.000 0.000 0.337 45 W C -0.299 176.238 176.519 0.029 0.000 1.077 45 W CA -0.915 56.436 57.345 0.010 0.000 1.226 45 W CB 1.421 30.936 29.460 0.092 0.000 1.419 45 W HN 0.525 nan 8.180 nan 0.000 0.502 46 K N 2.361 122.944 120.400 0.305 0.000 2.263 46 K HA 0.283 4.603 4.320 0.000 0.000 0.272 46 K C 0.301 177.058 176.600 0.261 0.000 1.033 46 K CA -0.450 55.969 56.287 0.221 0.000 0.884 46 K CB 0.845 33.431 32.500 0.145 0.000 1.107 46 K HN 0.496 nan 8.250 nan 0.000 0.460 47 L N 2.564 123.931 121.223 0.241 0.000 2.083 47 L HA -0.084 4.256 4.340 0.000 0.000 0.209 47 L C 1.024 177.988 176.870 0.157 0.000 1.083 47 L CA 1.242 56.222 54.840 0.232 0.000 0.752 47 L CB -0.916 41.288 42.059 0.242 0.000 0.899 47 L HN 0.650 nan 8.230 nan 0.000 0.433 48 T N -0.224 114.406 114.554 0.127 0.000 2.724 48 T HA 0.354 4.704 4.350 0.000 0.000 0.324 48 T C 1.196 175.943 174.700 0.078 0.000 1.071 48 T CA 0.670 62.821 62.100 0.085 0.000 1.061 48 T CB 0.320 69.229 68.868 0.069 0.000 0.990 48 T HN 0.564 nan 8.240 nan 0.000 0.543 49 G N 1.569 110.392 108.800 0.039 0.000 2.130 49 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 49 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 49 G C -0.149 174.755 174.900 0.008 0.000 0.999 49 G CA -0.062 45.053 45.100 0.025 0.000 0.686 49 G HN 1.033 nan 8.290 nan 0.000 0.515 50 D N 0.313 120.718 120.400 0.008 0.000 2.349 50 D HA 0.482 5.122 4.640 0.000 0.000 0.266 50 D C 0.338 176.622 176.300 -0.027 0.000 1.293 50 D CA 1.025 55.017 54.000 -0.013 0.000 0.926 50 D CB 1.632 42.428 40.800 -0.005 0.000 1.090 50 D HN 0.359 nan 8.370 nan 0.000 0.502 51 D N 1.745 122.119 120.400 -0.044 0.000 5.321 51 D HA -0.124 4.516 4.640 0.000 0.000 0.375 51 D C 0.228 176.488 176.300 -0.066 0.000 1.837 51 D CA -0.261 53.706 54.000 -0.055 0.000 1.068 51 D CB -0.402 40.362 40.800 -0.060 0.000 1.460 51 D HN 0.273 nan 8.370 nan 0.000 0.672 52 Q N -0.435 119.320 119.800 -0.074 0.000 2.388 52 Q HA 0.344 4.684 4.340 0.000 0.000 0.204 52 Q C -0.016 175.940 176.000 -0.072 0.000 0.946 52 Q CA 0.434 56.193 55.803 -0.075 0.000 0.880 52 Q CB 0.865 29.552 28.738 -0.084 0.000 0.997 52 Q HN 0.092 nan 8.270 nan 0.000 0.552 53 K N 0.810 121.133 120.400 -0.129 0.000 2.328 53 K HA 0.327 4.647 4.320 0.000 0.000 0.246 53 K C -0.584 175.880 176.600 -0.225 0.000 0.955 53 K CA -0.710 55.446 56.287 -0.219 0.000 0.817 53 K CB 1.446 33.625 32.500 -0.535 0.000 1.208 53 K HN -0.039 nan 8.250 nan 0.000 0.432 54 F N -0.828 119.134 119.950 0.019 0.000 2.587 54 F HA 0.117 4.644 4.527 0.000 0.000 0.327 54 F C 1.460 177.297 175.800 0.061 0.000 1.232 54 F CA -0.595 57.428 58.000 0.039 0.000 1.353 54 F CB -0.274 38.758 39.000 0.053 0.000 1.156 54 F HN 0.700 nan 8.300 nan 0.000 0.599 55 G N 1.348 110.358 108.800 0.349 0.000 1.967 55 G HA2 -0.114 3.846 3.960 0.000 0.000 0.249 55 G HA3 -0.114 3.846 3.960 0.000 0.000 0.249 55 G C 0.054 175.196 174.900 0.403 0.000 0.676 55 G CA 0.054 45.366 45.100 0.353 0.000 0.856 55 G HN 0.579 nan 8.290 nan 0.000 0.422 56 V N 2.096 122.211 119.914 0.336 0.000 2.452 56 V HA 0.017 4.137 4.120 0.000 0.000 0.286 56 V C -0.585 175.554 176.094 0.075 0.000 0.995 56 V CA -1.062 61.316 62.300 0.130 0.000 1.116 56 V CB 0.175 32.099 31.823 0.168 0.000 0.954 56 V HN 0.357 nan 8.190 nan 0.000 0.473 57 P HA -0.032 nan 4.420 nan 0.000 0.288 57 P C 0.445 177.641 177.300 -0.173 0.000 1.440 57 P CA 0.481 63.402 63.100 -0.298 0.000 1.014 57 P CB 0.590 31.844 31.700 -0.743 0.000 1.353 58 V N -2.233 117.540 119.914 -0.235 0.000 6.567 58 V HA 0.487 4.607 4.120 0.000 0.000 0.149 58 V C -1.050 174.882 176.094 -0.270 0.000 1.307 58 V CA -0.255 61.941 62.300 -0.173 0.000 1.027 58 V CB 1.032 32.801 31.823 -0.090 0.000 2.136 58 V HN 0.536 nan 8.190 nan 0.000 0.366 59 R N -0.026 120.258 120.500 -0.360 0.000 2.692 59 R HA 0.735 5.075 4.340 0.000 0.000 0.269 59 R C -1.449 174.051 176.300 -1.332 0.000 1.030 59 R CA -0.000 55.685 56.100 -0.691 0.000 0.882 59 R CB 1.655 31.553 30.300 -0.669 0.000 1.250 59 R HN 0.513 nan 8.270 nan 0.000 0.465 60 S N 0.907 116.012 115.700 -0.992 0.000 2.500 60 S HA 0.765 5.235 4.470 0.000 0.000 0.301 60 S C -1.499 172.808 174.600 -0.487 0.000 1.092 60 S CA -0.579 57.058 58.200 -0.938 0.000 1.030 60 S CB 0.520 63.359 63.200 -0.601 0.000 1.031 60 S HN 0.404 nan 8.310 nan 0.000 0.483 61 F N 2.167 121.943 119.950 -0.290 0.000 2.551 61 F HA 0.497 5.024 4.527 0.000 0.000 0.316 61 F C 0.014 175.720 175.800 -0.157 0.000 1.089 61 F CA -1.195 56.657 58.000 -0.248 0.000 0.915 61 F CB 1.767 40.418 39.000 -0.583 0.000 1.186 61 F HN 0.369 nan 8.300 nan 0.000 0.456 62 K N 1.671 122.183 120.400 0.186 0.000 2.316 62 K HA 0.462 4.782 4.320 0.000 0.000 0.289 62 K C 0.268 176.996 176.600 0.213 0.000 1.070 62 K CA -0.021 56.345 56.287 0.132 0.000 0.928 62 K CB 0.776 33.335 32.500 0.099 0.000 1.039 62 K HN 0.717 nan 8.250 nan 0.000 0.480 63 G N 2.903 111.770 108.800 0.112 0.000 3.199 63 G HA2 0.158 4.118 3.960 0.000 0.000 0.184 63 G HA3 0.158 4.118 3.960 0.000 0.000 0.184 63 G C -0.080 174.819 174.900 -0.002 0.000 1.974 63 G CA 0.598 45.742 45.100 0.072 0.000 0.885 63 G HN 0.812 nan 8.290 nan 0.000 0.575 64 H N -1.664 117.522 119.070 0.194 0.000 5.322 64 H HA 0.556 5.112 4.556 0.000 0.000 0.096 64 H C 0.492 175.893 175.328 0.122 0.000 1.316 64 H CA 0.070 56.194 56.048 0.126 0.000 0.255 64 H CB -0.263 29.566 29.762 0.112 0.000 1.685 64 H HN 0.379 nan 8.280 nan 0.000 0.125 65 S N -0.403 115.549 115.700 0.420 0.000 2.713 65 S HA 0.284 4.754 4.470 0.000 0.000 0.277 65 S C -0.427 174.360 174.600 0.312 0.000 1.168 65 S CA -0.633 57.767 58.200 0.333 0.000 0.994 65 S CB 0.628 64.052 63.200 0.374 0.000 1.054 65 S HN 0.411 nan 8.310 nan 0.000 0.555 66 H N 0.156 119.393 119.070 0.279 0.000 2.597 66 H HA 0.357 4.913 4.556 0.000 0.000 0.370 66 H C 0.708 176.274 175.328 0.396 0.000 1.281 66 H CA 0.249 56.477 56.048 0.299 0.000 1.422 66 H CB 0.085 29.984 29.762 0.229 0.000 1.524 66 H HN 0.516 nan 8.280 nan 0.000 0.607 67 I N -0.558 120.250 120.570 0.397 0.000 6.395 67 I HA -0.242 3.928 4.170 0.000 0.000 0.126 67 I C 0.292 176.534 176.117 0.208 0.000 1.812 67 I CA 0.133 61.595 61.300 0.270 0.000 2.112 67 I CB -1.719 36.428 38.000 0.245 0.000 3.457 67 I HN 0.238 nan 8.210 nan 0.000 0.192 68 V N 3.827 123.868 119.914 0.211 0.000 2.743 68 V HA 0.050 4.170 4.120 0.000 0.000 0.356 68 V C 1.489 177.677 176.094 0.156 0.000 1.594 68 V CA 0.671 63.102 62.300 0.219 0.000 1.652 68 V CB 0.070 32.052 31.823 0.265 0.000 1.389 68 V HN 0.549 nan 8.190 nan 0.000 0.514 69 Q N 0.541 120.406 119.800 0.109 0.000 3.150 69 Q HA 0.379 4.719 4.340 0.000 0.000 0.297 69 Q C -0.426 175.615 176.000 0.069 0.000 1.382 69 Q CA -0.123 55.721 55.803 0.067 0.000 1.059 69 Q CB 0.147 28.895 28.738 0.017 0.000 1.559 69 Q HN 0.583 nan 8.270 nan 0.000 0.548 70 D N 1.292 121.749 120.400 0.095 0.000 3.361 70 D HA 0.121 4.761 4.640 0.000 0.000 0.246 70 D C -1.269 175.094 176.300 0.107 0.000 1.395 70 D CA -0.401 53.653 54.000 0.089 0.000 0.839 70 D CB 0.064 40.913 40.800 0.081 0.000 1.469 70 D HN 0.633 nan 8.370 nan 0.000 0.636 71 C N 0.268 119.621 119.300 0.089 0.000 2.350 71 C HA 0.950 5.410 4.460 0.000 0.000 0.348 71 C C 0.530 175.550 174.990 0.051 0.000 1.260 71 C CA -0.663 58.406 59.018 0.085 0.000 1.966 71 C CB 0.623 28.407 27.740 0.072 0.000 2.380 71 C HN 0.435 nan 8.230 nan 0.000 0.535 72 T N 2.111 116.690 114.554 0.042 0.000 2.896 72 T HA 0.683 5.033 4.350 0.000 0.000 0.297 72 T C -1.229 173.457 174.700 -0.022 0.000 1.108 72 T CA -0.465 61.645 62.100 0.017 0.000 1.004 72 T CB 1.074 69.964 68.868 0.036 0.000 1.159 72 T HN 0.731 nan 8.240 nan 0.000 0.499 73 L N 2.205 123.402 121.223 -0.043 0.000 2.329 73 L HA 0.522 4.862 4.340 0.000 0.000 0.279 73 L C 0.684 177.529 176.870 -0.042 0.000 1.014 73 L CA -0.791 53.996 54.840 -0.087 0.000 0.814 73 L CB 2.122 44.110 42.059 -0.118 0.000 1.257 73 L HN 0.656 nan 8.230 nan 0.000 0.424 74 T N 1.278 115.810 114.554 -0.037 0.000 2.899 74 T HA 0.269 4.619 4.350 0.000 0.000 0.295 74 T C 1.159 175.856 174.700 -0.004 0.000 1.033 74 T CA 0.261 62.359 62.100 -0.003 0.000 1.084 74 T CB 1.475 70.354 68.868 0.018 0.000 0.979 74 T HN 0.726 nan 8.240 nan 0.000 0.532 75 A N 2.758 125.583 122.820 0.008 0.000 1.933 75 A HA -0.079 4.241 4.320 0.000 0.000 0.218 75 A C 2.128 179.718 177.584 0.010 0.000 1.175 75 A CA 1.943 53.986 52.037 0.010 0.000 0.628 75 A CB -0.780 18.230 19.000 0.015 0.000 0.814 75 A HN 0.985 nan 8.150 nan 0.000 0.444 76 D N -1.344 119.066 120.400 0.017 0.000 2.144 76 D HA -0.014 4.627 4.640 0.000 0.000 0.200 76 D C 1.482 177.797 176.300 0.024 0.000 0.978 76 D CA 1.866 55.880 54.000 0.023 0.000 0.833 76 D CB -0.095 40.725 40.800 0.033 0.000 0.961 76 D HN 0.615 nan 8.370 nan 0.000 0.470 77 G N -0.292 108.519 108.800 0.019 0.000 2.176 77 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 77 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 77 G C 1.128 176.065 174.900 0.062 0.000 0.986 77 G CA 0.797 45.905 45.100 0.014 0.000 0.643 77 G HN 0.593 nan 8.290 nan 0.000 0.522 78 A N -1.271 121.601 122.820 0.088 0.000 1.858 78 A HA 0.463 4.783 4.320 0.000 0.000 0.216 78 A C 1.200 178.961 177.584 0.294 0.000 1.190 78 A CA 2.487 54.617 52.037 0.155 0.000 0.617 78 A CB -0.085 18.988 19.000 0.121 0.000 0.827 78 A HN 1.414 nan 8.150 nan 0.000 0.443 79 Y N -3.926 116.438 120.300 0.108 0.000 2.660 79 Y HA 0.507 5.057 4.550 0.000 0.000 0.244 79 Y C -0.352 175.626 175.900 0.129 0.000 1.945 79 Y CA -0.408 57.773 58.100 0.134 0.000 1.013 79 Y CB 0.187 38.774 38.460 0.212 0.000 3.225 79 Y HN 0.356 nan 8.280 nan 0.000 0.316 80 A N 0.703 123.584 122.820 0.102 0.000 2.485 80 A HA 0.808 5.128 4.320 0.000 0.000 0.292 80 A C -2.263 175.525 177.584 0.339 0.000 1.147 80 A CA -0.657 51.397 52.037 0.029 0.000 0.750 80 A CB 1.825 20.701 19.000 -0.208 0.000 1.331 80 A HN 0.669 nan 8.150 nan 0.000 0.419 81 L N 0.264 121.639 121.223 0.254 0.000 2.464 81 L HA 0.772 5.112 4.340 0.000 0.000 0.266 81 L C -0.737 176.305 176.870 0.286 0.000 0.965 81 L CA 0.022 55.026 54.840 0.273 0.000 0.833 81 L CB 1.945 44.093 42.059 0.148 0.000 1.296 81 L HN 0.799 nan 8.230 nan 0.000 0.405 82 S N 2.496 118.424 115.700 0.380 0.000 2.588 82 S HA 1.022 5.492 4.470 0.000 0.000 0.269 82 S C -1.488 173.332 174.600 0.368 0.000 1.157 82 S CA 0.163 58.598 58.200 0.392 0.000 0.824 82 S CB 2.050 65.514 63.200 0.440 0.000 1.126 82 S HN 1.124 nan 8.310 nan 0.000 0.464 83 A N 0.685 123.692 122.820 0.311 0.000 2.452 83 A HA 0.865 5.185 4.320 0.000 0.000 0.294 83 A C -0.119 177.563 177.584 0.162 0.000 1.010 83 A CA 0.440 52.535 52.037 0.095 0.000 0.613 83 A CB 0.494 19.489 19.000 -0.009 0.000 1.363 83 A HN 1.316 nan 8.150 nan 0.000 0.463 84 S N -2.312 113.471 115.700 0.137 0.000 6.738 84 S HA 0.104 4.574 4.470 0.000 0.000 0.094 84 S C 0.179 174.886 174.600 0.178 0.000 1.459 84 S CA 0.883 59.162 58.200 0.133 0.000 1.010 84 S CB -1.047 62.262 63.200 0.181 0.000 1.538 84 S HN 1.049 nan 8.310 nan 0.000 0.569 85 W N 3.178 124.542 121.300 0.106 0.000 2.388 85 W HA 0.044 4.705 4.660 0.000 0.000 0.294 85 W C 1.828 178.384 176.519 0.061 0.000 1.212 85 W CA 1.633 59.031 57.345 0.087 0.000 1.271 85 W CB -0.593 28.924 29.460 0.095 0.000 1.126 85 W HN 0.740 nan 8.180 nan 0.000 0.535 86 D N 0.122 120.685 120.400 0.271 0.000 2.271 86 D HA -0.262 4.379 4.640 0.000 0.000 0.207 86 D C 1.258 177.601 176.300 0.072 0.000 0.983 86 D CA 1.715 55.788 54.000 0.122 0.000 0.878 86 D CB -0.483 40.332 40.800 0.025 0.000 0.920 86 D HN 0.193 nan 8.370 nan 0.000 0.479 87 K N -1.507 118.950 120.400 0.095 0.000 3.391 87 K HA -0.204 4.117 4.320 0.000 0.000 0.307 87 K C -0.821 175.829 176.600 0.083 0.000 1.304 87 K CA 1.222 57.577 56.287 0.112 0.000 0.904 87 K CB -1.588 30.987 32.500 0.126 0.000 1.293 87 K HN 0.380 nan 8.250 nan 0.000 0.470 88 T N -0.378 114.171 114.554 -0.008 0.000 2.868 88 T HA 0.534 4.884 4.350 0.000 0.000 0.306 88 T C -1.760 172.862 174.700 -0.130 0.000 1.224 88 T CA -0.701 61.355 62.100 -0.074 0.000 1.012 88 T CB 1.286 70.088 68.868 -0.110 0.000 1.221 88 T HN 0.282 nan 8.240 nan 0.000 0.499 89 L N 3.946 125.109 121.223 -0.100 0.000 2.296 89 L HA 0.726 5.066 4.340 0.000 0.000 0.286 89 L C -0.514 176.340 176.870 -0.026 0.000 1.023 89 L CA -0.731 54.082 54.840 -0.044 0.000 0.812 89 L CB 0.729 42.781 42.059 -0.011 0.000 1.223 89 L HN 0.655 nan 8.230 nan 0.000 0.421 90 R N 5.947 126.428 120.500 -0.032 0.000 2.387 90 R HA 0.532 4.872 4.340 0.000 0.000 0.314 90 R C -1.015 175.230 176.300 -0.092 0.000 0.958 90 R CA -0.808 55.226 56.100 -0.109 0.000 0.846 90 R CB 2.001 32.176 30.300 -0.208 0.000 1.147 90 R HN 0.636 nan 8.270 nan 0.000 0.447 91 L N 2.205 123.411 121.223 -0.027 0.000 2.421 91 L HA 0.475 4.815 4.340 0.000 0.000 0.263 91 L C -0.653 176.119 176.870 -0.164 0.000 1.122 91 L CA -0.460 54.448 54.840 0.113 0.000 0.804 91 L CB 0.558 42.802 42.059 0.309 0.000 1.150 91 L HN 0.477 nan 8.230 nan 0.000 0.457 92 W N -0.374 120.997 121.300 0.117 0.000 3.017 92 W HA 0.470 5.130 4.660 0.000 0.000 0.341 92 W C -0.865 175.716 176.519 0.104 0.000 1.180 92 W CA -0.858 56.490 57.345 0.006 0.000 1.097 92 W CB 0.520 29.856 29.460 -0.206 0.000 1.468 92 W HN 0.358 nan 8.180 nan 0.000 0.584 93 D N -0.967 119.595 120.400 0.269 0.000 2.527 93 D HA 0.371 5.011 4.640 0.000 0.000 0.233 93 D C -1.112 175.270 176.300 0.136 0.000 1.063 93 D CA -0.755 53.373 54.000 0.213 0.000 0.880 93 D CB 1.806 42.685 40.800 0.131 0.000 1.457 93 D HN 0.132 nan 8.370 nan 0.000 0.475 94 V N 0.844 120.871 119.914 0.188 0.000 2.434 94 V HA 0.495 4.615 4.120 0.000 0.000 0.281 94 V C 0.714 176.845 176.094 0.061 0.000 1.005 94 V CA 1.163 63.533 62.300 0.117 0.000 1.089 94 V CB -0.879 31.044 31.823 0.168 0.000 0.978 94 V HN 0.974 nan 8.190 nan 0.000 0.474 95 A N 4.432 127.265 122.820 0.023 0.000 2.332 95 A HA 0.776 5.096 4.320 0.000 0.000 0.293 95 A C -0.251 177.361 177.584 0.046 0.000 1.014 95 A CA -0.001 52.057 52.037 0.036 0.000 0.566 95 A CB 0.227 19.266 19.000 0.064 0.000 1.483 95 A HN 1.068 nan 8.150 nan 0.000 0.603 96 T N -0.629 113.965 114.554 0.067 0.000 2.824 96 T HA 0.834 5.184 4.350 0.000 0.000 0.280 96 T C 1.305 176.132 174.700 0.211 0.000 0.995 96 T CA 0.818 62.964 62.100 0.077 0.000 1.009 96 T CB 0.589 nan 68.868 nan 0.000 0.955 96 T HN 2.673 nan 8.240 nan 0.000 0.452 97 G N 0.266 109.296 108.800 0.384 0.000 2.693 97 G HA2 0.457 4.417 3.960 0.000 0.000 0.226 97 G HA3 0.457 4.417 3.960 0.000 0.000 0.226 97 G C -0.203 174.959 174.900 0.437 0.000 1.354 97 G CA 0.497 45.849 45.100 0.420 0.000 0.873 97 G HN 1.767 nan 8.290 nan 0.000 0.562 98 E N -0.934 119.405 120.200 0.231 0.000 2.155 98 E HA 0.861 5.211 4.350 0.000 0.000 0.264 98 E C 0.376 176.948 176.600 -0.046 0.000 0.886 98 E CA 0.575 56.949 56.400 -0.042 0.000 0.752 98 E CB 1.074 nan 29.700 nan 0.000 1.133 98 E HN 2.252 nan 8.360 nan 0.000 0.414 99 T N 1.394 115.890 114.554 -0.098 0.000 3.149 99 T HA 0.475 4.825 4.350 0.000 0.000 0.373 99 T C 0.827 175.373 174.700 -0.257 0.000 1.364 99 T CA -0.374 61.666 62.100 -0.099 0.000 1.110 99 T CB -0.713 nan 68.868 nan 0.000 1.127 99 T HN 0.642 nan 8.240 nan 0.000 0.576 100 Y N 0.874 120.948 120.300 -0.376 0.000 2.133 100 Y HA 0.076 4.626 4.550 0.000 0.000 0.287 100 Y C 0.930 176.544 175.900 -0.478 0.000 1.134 100 Y CA 0.003 57.804 58.100 -0.499 0.000 1.133 100 Y CB -0.539 37.666 38.460 -0.425 0.000 0.987 100 Y HN 0.485 nan 8.280 nan 0.000 0.502 101 Q N 1.414 120.519 119.800 -1.159 0.000 2.430 101 Q HA -0.253 4.087 4.340 0.000 0.000 0.365 101 Q C -0.300 174.966 176.000 -1.223 0.000 1.399 101 Q CA 1.202 56.300 55.803 -1.175 0.000 1.050 101 Q CB -0.816 27.353 28.738 -0.948 0.000 1.201 101 Q HN 0.780 nan 8.270 nan 0.000 0.320 102 R N 1.867 121.961 120.500 -0.676 0.000 2.387 102 R HA 0.100 4.441 4.340 0.000 0.000 0.321 102 R C 0.569 176.577 176.300 -0.486 0.000 1.174 102 R CA -0.001 55.884 56.100 -0.358 0.000 1.002 102 R CB -0.056 30.218 30.300 -0.043 0.000 1.028 102 R HN 0.213 nan 8.270 nan 0.000 0.482 103 F N 2.870 122.689 119.950 -0.218 0.000 2.163 103 F HA -0.026 4.501 4.527 0.000 0.000 0.297 103 F C 0.934 176.447 175.800 -0.478 0.000 1.094 103 F CA 0.695 58.511 58.000 -0.306 0.000 1.290 103 F CB 0.172 38.981 39.000 -0.318 0.000 1.017 103 F HN 0.149 nan 8.300 nan 0.000 0.483 104 V N -1.496 118.193 119.914 -0.375 0.000 2.960 104 V HA 0.803 4.923 4.120 0.000 0.000 0.315 104 V C 0.121 176.018 176.094 -0.329 0.000 1.087 104 V CA -0.801 61.077 62.300 -0.705 0.000 0.982 104 V CB 1.615 32.962 31.823 -0.793 0.000 1.039 104 V HN 0.094 nan 8.190 nan 0.000 0.437 105 G N 0.837 109.486 108.800 -0.250 0.000 2.687 105 G HA2 0.699 4.659 3.960 0.000 0.000 0.301 105 G HA3 0.699 4.659 3.960 0.000 0.000 0.301 105 G C -1.345 173.575 174.900 0.034 0.000 1.416 105 G CA -0.284 44.798 45.100 -0.030 0.000 1.005 105 G HN 0.609 nan 8.290 nan 0.000 0.509 106 H N 0.583 119.732 119.070 0.132 0.000 2.864 106 H HA 0.387 4.943 4.556 0.000 0.000 0.354 106 H C 0.629 176.014 175.328 0.095 0.000 1.208 106 H CA -0.730 55.405 56.048 0.145 0.000 1.191 106 H CB 2.892 32.734 29.762 0.133 0.000 1.889 106 H HN 0.554 nan 8.280 nan 0.000 0.574 107 K N 0.258 120.789 120.400 0.219 0.000 2.062 107 K HA -0.027 4.293 4.320 0.000 0.000 0.205 107 K C 0.811 177.470 176.600 0.097 0.000 1.051 107 K CA 0.981 57.341 56.287 0.121 0.000 0.941 107 K CB 0.384 32.931 32.500 0.078 0.000 0.719 107 K HN 0.277 nan 8.250 nan 0.000 0.440 108 S N -0.513 115.237 115.700 0.085 0.000 3.255 108 S HA 0.123 4.593 4.470 0.000 0.000 0.305 108 S C -1.710 172.907 174.600 0.028 0.000 1.067 108 S CA -0.705 57.516 58.200 0.034 0.000 0.966 108 S CB 0.652 63.833 63.200 -0.032 0.000 1.366 108 S HN 0.384 nan 8.310 nan 0.000 0.717 109 D N 0.661 121.031 120.400 -0.051 0.000 2.304 109 D HA 0.358 4.998 4.640 0.000 0.000 0.247 109 D C -0.514 175.754 176.300 -0.054 0.000 1.089 109 D CA -0.457 53.507 54.000 -0.061 0.000 0.910 109 D CB 0.605 41.244 40.800 -0.268 0.000 1.199 109 D HN 0.157 nan 8.370 nan 0.000 0.426 110 V N 2.896 122.799 119.914 -0.018 0.000 2.372 110 V HA 0.023 4.143 4.120 0.000 0.000 0.261 110 V C 0.943 177.024 176.094 -0.021 0.000 1.055 110 V CA -0.487 61.788 62.300 -0.041 0.000 0.930 110 V CB 0.650 32.495 31.823 0.037 0.000 1.031 110 V HN 0.663 nan 8.190 nan 0.000 0.479 111 M N 3.876 123.449 119.600 -0.045 0.000 2.287 111 M HA 0.143 4.623 4.480 0.000 0.000 0.266 111 M C 0.892 177.160 176.300 -0.052 0.000 1.079 111 M CA 1.157 56.427 55.300 -0.049 0.000 1.146 111 M CB 0.172 32.722 32.600 -0.083 0.000 1.374 111 M HN 0.661 nan 8.290 nan 0.000 0.435 112 S N -1.382 114.293 115.700 -0.043 0.000 2.570 112 S HA 0.811 5.281 4.470 0.000 0.000 0.270 112 S C -1.530 173.083 174.600 0.022 0.000 1.149 112 S CA -0.755 57.436 58.200 -0.016 0.000 0.837 112 S CB 1.312 64.481 63.200 -0.053 0.000 1.124 112 S HN -0.005 nan 8.310 nan 0.000 0.465 113 V N 2.026 121.967 119.914 0.044 0.000 3.264 113 V HA 0.709 4.829 4.120 0.000 0.000 0.294 113 V C -1.703 174.426 176.094 0.057 0.000 1.429 113 V CA -0.794 61.546 62.300 0.065 0.000 1.053 113 V CB 2.281 34.149 31.823 0.076 0.000 1.128 113 V HN 0.925 nan 8.190 nan 0.000 0.452 114 D N 0.480 120.915 120.400 0.060 0.000 2.706 114 D HA 0.451 5.091 4.640 0.000 0.000 0.225 114 D C -1.520 174.812 176.300 0.052 0.000 1.241 114 D CA -0.332 53.701 54.000 0.055 0.000 0.784 114 D CB 2.367 43.200 40.800 0.055 0.000 1.521 114 D HN 0.689 nan 8.370 nan 0.000 0.461 115 I N 1.840 122.437 120.570 0.045 0.000 2.488 115 I HA 0.309 4.479 4.170 0.000 0.000 0.299 115 I C 0.199 176.341 176.117 0.042 0.000 0.984 115 I CA -0.353 60.968 61.300 0.036 0.000 1.250 115 I CB 1.186 39.202 38.000 0.026 0.000 1.389 115 I HN 0.360 nan 8.210 nan 0.000 0.488 116 D N 3.811 124.234 120.400 0.038 0.000 2.403 116 D HA 0.081 4.721 4.640 0.000 0.000 0.278 116 D C 1.037 177.358 176.300 0.035 0.000 1.230 116 D CA 0.049 54.074 54.000 0.041 0.000 1.062 116 D CB 0.751 41.575 40.800 0.040 0.000 1.119 116 D HN 0.554 nan 8.370 nan 0.000 0.557 117 K N -0.305 120.115 120.400 0.034 0.000 2.097 117 K HA -0.069 4.251 4.320 0.000 0.000 0.205 117 K C 1.286 177.900 176.600 0.023 0.000 1.050 117 K CA 1.149 57.454 56.287 0.030 0.000 0.938 117 K CB 0.507 33.024 32.500 0.029 0.000 0.718 117 K HN 0.175 nan 8.250 nan 0.000 0.442 118 K N -1.316 119.096 120.400 0.020 0.000 2.706 118 K HA 0.265 4.585 4.320 0.000 0.000 0.298 118 K C 1.668 178.274 176.600 0.009 0.000 1.742 118 K CA 0.302 56.598 56.287 0.014 0.000 1.045 118 K CB -0.499 32.010 32.500 0.014 0.000 3.091 118 K HN -0.035 nan 8.250 nan 0.000 0.917 119 A N 0.888 123.714 122.820 0.009 0.000 1.940 119 A HA -0.051 4.269 4.320 0.000 0.000 0.219 119 A C 1.167 178.751 177.584 0.000 0.000 1.176 119 A CA 1.745 53.784 52.037 0.003 0.000 0.631 119 A CB -0.578 18.428 19.000 0.011 0.000 0.814 119 A HN 0.277 nan 8.150 nan 0.000 0.446 120 S N 0.577 116.285 115.700 0.014 0.000 2.700 120 S HA 0.269 4.739 4.470 0.000 0.000 0.321 120 S C 1.276 175.881 174.600 0.009 0.000 1.161 120 S CA -0.434 57.779 58.200 0.022 0.000 1.078 120 S CB -0.317 62.909 63.200 0.044 0.000 1.302 120 S HN 0.338 nan 8.310 nan 0.000 0.540 121 M N 3.627 123.210 119.600 -0.029 0.000 2.132 121 M HA 0.134 4.614 4.480 0.000 0.000 0.263 121 M C 0.931 177.210 176.300 -0.035 0.000 1.065 121 M CA 1.202 56.467 55.300 -0.059 0.000 1.122 121 M CB -0.688 31.823 32.600 -0.148 0.000 1.365 121 M HN 0.630 nan 8.290 nan 0.000 0.411 122 I N 0.738 121.301 120.570 -0.012 0.000 2.436 122 I HA 0.390 4.560 4.170 0.000 0.000 0.289 122 I C -1.608 174.585 176.117 0.127 0.000 1.010 122 I CA -0.651 60.671 61.300 0.037 0.000 1.098 122 I CB 1.604 39.583 38.000 -0.035 0.000 1.266 122 I HN -0.033 nan 8.210 nan 0.000 0.434 123 I N 7.404 128.046 120.570 0.120 0.000 2.439 123 I HA 0.392 4.562 4.170 0.000 0.000 0.285 123 I C -0.489 175.711 176.117 0.139 0.000 1.021 123 I CA -0.223 61.159 61.300 0.136 0.000 1.091 123 I CB 1.882 39.938 38.000 0.094 0.000 1.242 123 I HN 0.605 nan 8.210 nan 0.000 0.439 124 S N 3.630 119.449 115.700 0.197 0.000 2.569 124 S HA 0.932 5.402 4.470 0.000 0.000 0.280 124 S C -0.571 174.120 174.600 0.151 0.000 1.111 124 S CA -0.848 57.458 58.200 0.176 0.000 0.887 124 S CB 2.285 65.658 63.200 0.289 0.000 1.095 124 S HN 0.760 nan 8.310 nan 0.000 0.476 125 G N 0.625 109.464 108.800 0.064 0.000 2.643 125 G HA2 0.648 4.608 3.960 0.000 0.000 0.305 125 G HA3 0.648 4.608 3.960 0.000 0.000 0.305 125 G C -0.634 174.232 174.900 -0.058 0.000 1.387 125 G CA -0.523 44.585 45.100 0.013 0.000 0.982 125 G HN 1.236 nan 8.290 nan 0.000 0.501 126 S N 1.276 116.904 115.700 -0.119 0.000 2.851 126 S HA 0.558 5.028 4.470 0.000 0.000 0.317 126 S C 1.075 175.639 174.600 -0.059 0.000 1.144 126 S CA -0.834 57.251 58.200 -0.192 0.000 0.862 126 S CB 1.900 64.728 63.200 -0.621 0.000 1.259 126 S HN 0.479 nan 8.310 nan 0.000 0.564 127 R N 1.484 121.973 120.500 -0.018 0.000 2.148 127 R HA -0.055 4.285 4.340 0.000 0.000 0.227 127 R C 1.436 177.743 176.300 0.012 0.000 1.103 127 R CA 2.213 58.362 56.100 0.082 0.000 0.983 127 R CB -1.271 29.053 30.300 0.041 0.000 0.874 127 R HN 0.832 nan 8.270 nan 0.000 0.451 128 D N -0.435 119.949 120.400 -0.028 0.000 2.265 128 D HA -0.201 4.440 4.640 0.000 0.000 0.208 128 D C 1.038 177.350 176.300 0.021 0.000 0.977 128 D CA 1.787 55.795 54.000 0.013 0.000 0.871 128 D CB 0.015 40.861 40.800 0.077 0.000 0.925 128 D HN 0.521 nan 8.370 nan 0.000 0.485 129 K N -1.624 118.793 120.400 0.028 0.000 3.842 129 K HA -0.176 4.144 4.320 0.000 0.000 0.448 129 K C -0.144 176.480 176.600 0.040 0.000 0.380 129 K CA 0.996 57.308 56.287 0.041 0.000 1.969 129 K CB -1.923 30.593 32.500 0.026 0.000 0.493 129 K HN 0.276 nan 8.250 nan 0.000 0.455 130 T N 1.111 115.681 114.554 0.028 0.000 2.855 130 T HA 0.412 4.762 4.350 0.000 0.000 0.314 130 T C 0.641 175.348 174.700 0.011 0.000 1.077 130 T CA 0.076 62.178 62.100 0.004 0.000 1.095 130 T CB 1.047 69.912 68.868 -0.005 0.000 0.987 130 T HN 0.389 nan 8.240 nan 0.000 0.546 131 I N 0.249 120.789 120.570 -0.049 0.000 2.545 131 I HA 0.650 4.820 4.170 0.000 0.000 0.292 131 I C -1.028 175.038 176.117 -0.084 0.000 1.040 131 I CA -1.107 60.171 61.300 -0.037 0.000 1.068 131 I CB 1.756 39.719 38.000 -0.061 0.000 1.251 131 I HN 0.741 nan 8.210 nan 0.000 0.424 132 K N 6.111 126.517 120.400 0.010 0.000 2.477 132 K HA 0.600 4.920 4.320 0.000 0.000 0.255 132 K C -1.389 175.205 176.600 -0.010 0.000 0.952 132 K CA -0.801 55.420 56.287 -0.110 0.000 0.826 132 K CB 2.890 35.233 32.500 -0.261 0.000 1.331 132 K HN 0.440 nan 8.250 nan 0.000 0.437 133 V N -1.032 118.818 119.914 -0.106 0.000 2.581 133 V HA 0.745 4.866 4.120 0.000 0.000 0.303 133 V C -1.669 174.405 176.094 -0.033 0.000 1.041 133 V CA -0.453 61.875 62.300 0.047 0.000 0.907 133 V CB 0.583 32.447 31.823 0.068 0.000 0.994 133 V HN 0.749 nan 8.190 nan 0.000 0.442 134 W N 1.067 122.362 121.300 -0.008 0.000 2.975 134 W HA 0.731 5.391 4.660 0.000 0.000 0.342 134 W C -0.059 176.440 176.519 -0.033 0.000 1.168 134 W CA -0.777 56.554 57.345 -0.023 0.000 1.141 134 W CB 1.733 31.170 29.460 -0.038 0.000 1.445 134 W HN 0.698 nan 8.180 nan 0.000 0.560 135 T N 2.279 116.967 114.554 0.222 0.000 2.767 135 T HA 0.248 4.598 4.350 0.000 0.000 0.284 135 T C 0.792 175.521 174.700 0.048 0.000 0.973 135 T CA -0.532 61.628 62.100 0.100 0.000 0.996 135 T CB 0.592 69.508 68.868 0.080 0.000 0.927 135 T HN 0.565 nan 8.240 nan 0.000 0.456 136 I N 4.734 125.253 120.570 -0.084 0.000 2.142 136 I HA -0.099 4.072 4.170 0.000 0.000 0.240 136 I C 2.133 178.155 176.117 -0.158 0.000 1.078 136 I CA 1.519 62.638 61.300 -0.302 0.000 1.343 136 I CB -0.018 37.700 38.000 -0.469 0.000 1.046 136 I HN 0.695 nan 8.210 nan 0.000 0.405 137 K N 0.628 121.018 120.400 -0.017 0.000 2.025 137 K HA -0.070 4.250 4.320 0.000 0.000 0.207 137 K C 2.075 178.754 176.600 0.132 0.000 1.049 137 K CA 1.418 57.762 56.287 0.095 0.000 0.933 137 K CB -0.560 31.971 32.500 0.052 0.000 0.714 137 K HN 0.560 nan 8.250 nan 0.000 0.438 138 G N 0.652 109.509 108.800 0.096 0.000 2.408 138 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 138 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 138 G C 0.755 175.740 174.900 0.143 0.000 1.150 138 G CA 1.015 46.176 45.100 0.102 0.000 0.776 138 G HN 0.531 nan 8.290 nan 0.000 0.542 139 Q N -1.897 118.023 119.800 0.200 0.000 2.424 139 Q HA -0.232 4.108 4.340 0.000 0.000 0.234 139 Q C 0.270 176.503 176.000 0.389 0.000 0.748 139 Q CA 0.517 56.478 55.803 0.263 0.000 1.286 139 Q CB -2.279 26.573 28.738 0.190 0.000 1.494 139 Q HN 0.473 nan 8.270 nan 0.000 0.683 140 C N 1.082 120.553 119.300 0.285 0.000 2.520 140 C HA 0.651 5.111 4.460 0.000 0.000 0.376 140 C C 0.669 175.772 174.990 0.187 0.000 1.268 140 C CA -0.138 58.999 59.018 0.199 0.000 2.414 140 C CB 0.319 28.108 27.740 0.081 0.000 2.521 140 C HN 0.497 nan 8.230 nan 0.000 0.618 141 L N 4.155 125.267 121.223 -0.184 0.000 2.280 141 L HA 0.684 5.024 4.340 0.000 0.000 0.287 141 L C 0.596 177.285 176.870 -0.302 0.000 1.023 141 L CA -0.444 54.060 54.840 -0.561 0.000 0.819 141 L CB 0.978 42.327 42.059 -1.184 0.000 1.212 141 L HN 0.751 nan 8.230 nan 0.000 0.420 142 A N 3.067 125.760 122.820 -0.212 0.000 1.873 142 A HA 0.134 4.454 4.320 0.000 0.000 0.215 142 A C 1.192 178.656 177.584 -0.199 0.000 1.186 142 A CA 1.822 53.779 52.037 -0.133 0.000 0.616 142 A CB -0.124 18.870 19.000 -0.009 0.000 0.823 142 A HN 0.854 nan 8.150 nan 0.000 0.442 143 T N -2.968 111.458 114.554 -0.213 0.000 2.693 143 T HA 0.577 4.927 4.350 0.000 0.000 0.304 143 T C -1.701 172.865 174.700 -0.224 0.000 1.471 143 T CA -0.565 61.404 62.100 -0.218 0.000 0.993 143 T CB 0.476 69.249 68.868 -0.159 0.000 1.554 143 T HN 0.242 nan 8.240 nan 0.000 0.496 144 L N 1.241 122.333 121.223 -0.218 0.000 2.277 144 L HA 0.764 5.104 4.340 0.000 0.000 0.254 144 L C -1.130 175.433 176.870 -0.511 0.000 1.044 144 L CA -1.181 53.485 54.840 -0.290 0.000 0.842 144 L CB 1.816 43.736 42.059 -0.231 0.000 1.422 144 L HN 0.402 nan 8.230 nan 0.000 0.422 145 L N -0.334 120.439 121.223 -0.750 0.000 2.389 145 L HA 0.627 4.967 4.340 0.000 0.000 0.249 145 L C -0.038 176.308 176.870 -0.873 0.000 1.083 145 L CA -0.463 53.403 54.840 -1.624 0.000 0.876 145 L CB 1.360 42.477 42.059 -1.571 0.000 1.489 145 L HN 0.648 nan 8.230 nan 0.000 0.412 146 G N -0.287 108.082 108.800 -0.718 0.000 2.428 146 G HA2 0.573 4.533 3.960 0.000 0.000 0.320 146 G HA3 0.573 4.533 3.960 0.000 0.000 0.320 146 G C -0.863 173.888 174.900 -0.249 0.000 1.098 146 G CA 0.104 45.193 45.100 -0.018 0.000 0.984 146 G HN 0.538 nan 8.290 nan 0.000 0.444 147 H N 1.807 120.888 119.070 0.018 0.000 3.159 147 H HA 0.077 4.633 4.556 0.000 0.000 0.313 147 H C 0.372 175.711 175.328 0.018 0.000 1.071 147 H CA -0.774 55.288 56.048 0.024 0.000 1.451 147 H CB 1.906 31.671 29.762 0.005 0.000 2.075 147 H HN 0.534 nan 8.280 nan 0.000 0.443 148 N N 1.628 120.420 118.700 0.153 0.000 2.135 148 N HA -0.121 4.619 4.740 0.000 0.000 0.186 148 N C 0.361 175.925 175.510 0.089 0.000 1.027 148 N CA 1.225 54.330 53.050 0.092 0.000 0.849 148 N CB 0.414 38.940 38.487 0.065 0.000 1.002 148 N HN 0.588 nan 8.380 nan 0.000 0.425 149 D N -1.014 119.455 120.400 0.116 0.000 2.466 149 D HA 0.117 4.757 4.640 0.000 0.000 0.262 149 D C -0.037 176.375 176.300 0.187 0.000 1.177 149 D CA -0.632 53.437 54.000 0.115 0.000 1.035 149 D CB 0.297 41.174 40.800 0.129 0.000 1.105 149 D HN 0.150 nan 8.370 nan 0.000 0.551 150 W N 1.084 122.343 121.300 -0.067 0.000 2.257 150 W HA 0.256 4.916 4.660 0.000 0.000 0.337 150 W C -1.181 175.255 176.519 -0.139 0.000 1.321 150 W CA -0.963 56.325 57.345 -0.096 0.000 1.267 150 W CB -1.138 28.261 29.460 -0.103 0.000 1.187 150 W HN -0.086 nan 8.180 nan 0.000 0.565 151 V N 5.035 124.949 119.914 -0.000 0.000 2.334 151 V HA 0.003 4.123 4.120 0.000 0.000 0.267 151 V C 1.261 177.172 176.094 -0.305 0.000 1.040 151 V CA 0.095 62.269 62.300 -0.210 0.000 0.866 151 V CB 0.445 32.198 31.823 -0.117 0.000 1.019 151 V HN 0.892 nan 8.190 nan 0.000 0.468 152 S N 3.289 118.692 115.700 -0.494 0.000 2.387 152 S HA -0.013 4.457 4.470 0.000 0.000 0.226 152 S C 0.673 175.084 174.600 -0.314 0.000 1.026 152 S CA 1.093 58.958 58.200 -0.558 0.000 0.972 152 S CB 0.127 62.949 63.200 -0.630 0.000 0.814 152 S HN 0.802 nan 8.310 nan 0.000 0.477 153 Q N -0.845 118.796 119.800 -0.266 0.000 2.534 153 Q HA 0.665 5.005 4.340 0.000 0.000 0.290 153 Q C -1.945 173.980 176.000 -0.125 0.000 0.991 153 Q CA -0.603 55.100 55.803 -0.167 0.000 0.783 153 Q CB 2.030 30.658 28.738 -0.184 0.000 1.470 153 Q HN 0.067 nan 8.270 nan 0.000 0.406 154 V N 1.192 121.074 119.914 -0.054 0.000 3.178 154 V HA 0.823 4.943 4.120 0.000 0.000 0.302 154 V C -1.412 174.692 176.094 0.016 0.000 1.262 154 V CA -0.861 61.437 62.300 -0.003 0.000 1.030 154 V CB 2.439 34.276 31.823 0.023 0.000 1.074 154 V HN 0.777 nan 8.190 nan 0.000 0.438 155 R N 0.906 121.433 120.500 0.046 0.000 2.584 155 R HA 0.735 5.075 4.340 0.000 0.000 0.276 155 R C -1.841 174.506 176.300 0.078 0.000 1.046 155 R CA -0.348 55.789 56.100 0.062 0.000 0.906 155 R CB 2.093 32.431 30.300 0.064 0.000 1.215 155 R HN 0.515 nan 8.270 nan 0.000 0.449 156 V N 4.294 124.255 119.914 0.078 0.000 2.583 156 V HA 0.296 4.416 4.120 0.000 0.000 0.287 156 V C -0.182 175.963 176.094 0.084 0.000 1.051 156 V CA -0.488 61.859 62.300 0.079 0.000 1.010 156 V CB 1.550 33.415 31.823 0.071 0.000 0.988 156 V HN 0.534 nan 8.190 nan 0.000 0.478 157 V N 7.681 127.644 119.914 0.081 0.000 2.407 157 V HA 0.313 4.433 4.120 0.000 0.000 0.278 157 V C -2.016 174.116 176.094 0.064 0.000 1.037 157 V CA -1.713 60.633 62.300 0.077 0.000 0.900 157 V CB 1.739 33.609 31.823 0.079 0.000 0.983 157 V HN 0.797 nan 8.190 nan 0.000 0.459 158 P HA 0.177 nan 4.420 nan 0.000 0.274 158 P C 0.392 177.713 177.300 0.036 0.000 1.291 158 P CA 0.084 63.213 63.100 0.049 0.000 0.815 158 P CB 0.467 32.200 31.700 0.055 0.000 0.897 159 N N 2.298 121.017 118.700 0.032 0.000 2.188 159 N HA -0.089 4.651 4.740 0.000 0.000 0.184 159 N C 0.744 176.265 175.510 0.017 0.000 1.018 159 N CA 1.089 54.155 53.050 0.026 0.000 0.858 159 N CB 0.463 38.964 38.487 0.023 0.000 0.989 159 N HN 0.596 nan 8.380 nan 0.000 0.426 160 E N -1.371 118.839 120.200 0.016 0.000 1.060 160 E HA 0.065 4.415 4.350 0.000 0.000 0.174 160 E C -1.569 175.038 176.600 0.013 0.000 2.287 160 E CA -0.490 55.916 56.400 0.011 0.000 1.334 160 E CB 0.167 29.871 29.700 0.006 0.000 1.027 160 E HN -0.160 nan 8.360 nan 0.000 0.793 161 K N 0.727 121.132 120.400 0.009 0.000 2.423 161 K HA 0.727 5.047 4.320 0.000 0.000 0.234 161 K C -0.870 175.735 176.600 0.007 0.000 1.051 161 K CA -0.113 56.180 56.287 0.009 0.000 1.021 161 K CB 1.534 34.038 32.500 0.008 0.000 1.474 161 K HN 0.457 nan 8.250 nan 0.000 0.474 162 A N 1.029 123.854 122.820 0.008 0.000 2.536 162 A HA 0.191 4.511 4.320 0.000 0.000 0.293 162 A C 0.071 177.660 177.584 0.007 0.000 1.119 162 A CA -0.721 51.320 52.037 0.006 0.000 0.654 162 A CB 0.638 19.641 19.000 0.004 0.000 1.291 162 A HN 0.606 nan 8.150 nan 0.000 0.439 163 D N -0.357 120.046 120.400 0.006 0.000 2.144 163 D HA -0.153 4.487 4.640 0.000 0.000 0.199 163 D C -0.060 176.244 176.300 0.007 0.000 0.984 163 D CA 1.480 55.484 54.000 0.006 0.000 0.834 163 D CB 0.007 40.810 40.800 0.005 0.000 0.955 163 D HN 0.369 nan 8.370 nan 0.000 0.465 164 D N 1.976 122.379 120.400 0.005 0.000 2.524 164 D HA 0.084 4.724 4.640 0.000 0.000 0.222 164 D C -0.340 175.965 176.300 0.007 0.000 1.142 164 D CA -0.524 53.478 54.000 0.004 0.000 0.973 164 D CB 0.137 40.937 40.800 -0.001 0.000 1.025 164 D HN 0.196 nan 8.370 nan 0.000 0.519 165 D N -0.245 120.161 120.400 0.011 0.000 2.539 165 D HA 0.191 4.831 4.640 0.000 0.000 0.276 165 D C 0.054 176.365 176.300 0.018 0.000 1.206 165 D CA -0.337 53.673 54.000 0.016 0.000 1.081 165 D CB 0.254 41.066 40.800 0.021 0.000 1.142 165 D HN 0.172 nan 8.370 nan 0.000 0.595 166 S N -2.529 113.186 115.700 0.026 0.000 3.682 166 S HA -0.164 4.306 4.470 0.000 0.000 0.354 166 S C 0.672 175.288 174.600 0.026 0.000 1.034 166 S CA 0.813 59.031 58.200 0.030 0.000 1.084 166 S CB -2.465 60.753 63.200 0.029 0.000 0.903 166 S HN 0.419 nan 8.310 nan 0.000 0.470 167 V N -0.907 119.022 119.914 0.024 0.000 2.788 167 V HA 0.313 4.433 4.120 0.000 0.000 0.241 167 V C 1.530 177.639 176.094 0.024 0.000 1.083 167 V CA 1.386 63.694 62.300 0.013 0.000 1.103 167 V CB 0.556 32.381 31.823 0.003 0.000 0.800 167 V HN 0.816 nan 8.190 nan 0.000 0.476 168 T N -0.499 114.081 114.554 0.044 0.000 2.942 168 T HA 0.695 5.045 4.350 0.000 0.000 0.289 168 T C -1.206 173.549 174.700 0.091 0.000 1.044 168 T CA -0.373 61.768 62.100 0.069 0.000 1.023 168 T CB 1.901 70.806 68.868 0.063 0.000 1.123 168 T HN 0.141 nan 8.240 nan 0.000 0.512 169 I N 2.596 123.244 120.570 0.130 0.000 2.828 169 I HA 0.662 4.832 4.170 0.000 0.000 0.302 169 I C -1.366 174.847 176.117 0.160 0.000 1.101 169 I CA -1.313 60.063 61.300 0.127 0.000 1.031 169 I CB 1.839 39.907 38.000 0.114 0.000 1.231 169 I HN 0.662 nan 8.210 nan 0.000 0.427 170 I N 5.306 125.960 120.570 0.141 0.000 2.441 170 I HA 0.453 4.623 4.170 0.000 0.000 0.295 170 I C -0.540 175.660 176.117 0.139 0.000 0.994 170 I CA -0.028 61.363 61.300 0.152 0.000 1.144 170 I CB 1.647 39.731 38.000 0.140 0.000 1.314 170 I HN 0.703 nan 8.210 nan 0.000 0.445 171 S N 5.616 121.428 115.700 0.186 0.000 2.599 171 S HA 0.940 5.410 4.470 0.000 0.000 0.294 171 S C -0.791 173.922 174.600 0.188 0.000 1.094 171 S CA -0.810 57.506 58.200 0.193 0.000 0.931 171 S CB 2.041 65.428 63.200 0.311 0.000 1.093 171 S HN 0.774 nan 8.310 nan 0.000 0.488 172 A N 0.298 123.071 122.820 -0.077 0.000 2.393 172 A HA 0.974 5.294 4.320 0.000 0.000 0.306 172 A C 0.022 177.247 177.584 -0.598 0.000 1.050 172 A CA -0.340 51.535 52.037 -0.270 0.000 0.724 172 A CB 1.349 20.197 19.000 -0.254 0.000 1.248 172 A HN 1.605 nan 8.150 nan 0.000 0.424 173 G N 0.014 108.431 108.800 -0.637 0.000 2.749 173 G HA2 0.400 4.360 3.960 0.000 0.000 0.300 173 G HA3 0.400 4.360 3.960 0.000 0.000 0.300 173 G C 0.282 175.044 174.900 -0.229 0.000 1.352 173 G CA 0.083 44.865 45.100 -0.530 0.000 0.789 173 G HN 0.707 nan 8.290 nan 0.000 0.509 174 N N -0.227 118.450 118.700 -0.040 0.000 2.364 174 N HA -0.092 4.648 4.740 0.000 0.000 0.183 174 N C 1.237 176.782 175.510 0.059 0.000 1.022 174 N CA 1.689 54.790 53.050 0.086 0.000 0.883 174 N CB 0.084 38.747 38.487 0.292 0.000 0.965 174 N HN 0.406 nan 8.380 nan 0.000 0.438 175 D N 0.962 121.404 120.400 0.069 0.000 2.351 175 D HA -0.182 4.458 4.640 0.000 0.000 0.216 175 D C 0.238 176.580 176.300 0.070 0.000 0.968 175 D CA 0.988 55.051 54.000 0.105 0.000 0.899 175 D CB -0.157 40.780 40.800 0.228 0.000 0.907 175 D HN 0.681 nan 8.370 nan 0.000 0.514 176 K N -1.356 119.063 120.400 0.032 0.000 3.192 176 K HA -0.208 4.112 4.320 0.000 0.000 0.278 176 K C -0.296 176.320 176.600 0.027 0.000 1.164 176 K CA 0.658 56.959 56.287 0.022 0.000 0.816 176 K CB -2.474 30.061 32.500 0.059 0.000 1.256 176 K HN 0.179 nan 8.250 nan 0.000 0.497 177 M N 0.985 120.615 119.600 0.050 0.000 2.535 177 M HA 0.420 4.900 4.480 0.000 0.000 0.314 177 M C -0.585 175.756 176.300 0.068 0.000 1.153 177 M CA -1.277 54.049 55.300 0.043 0.000 0.924 177 M CB 2.567 35.202 32.600 0.058 0.000 1.710 177 M HN 0.029 nan 8.290 nan 0.000 0.451 178 V N 2.576 122.470 119.914 -0.034 0.000 2.334 178 V HA 0.454 4.574 4.120 0.000 0.000 0.281 178 V C -0.350 175.743 176.094 -0.001 0.000 1.016 178 V CA -0.708 61.588 62.300 -0.007 0.000 0.832 178 V CB 0.860 32.644 31.823 -0.064 0.000 0.999 178 V HN 0.741 nan 8.190 nan 0.000 0.439 179 K N 3.067 123.516 120.400 0.080 0.000 2.324 179 K HA 0.837 5.157 4.320 0.000 0.000 0.253 179 K C -0.466 176.213 176.600 0.132 0.000 0.932 179 K CA -0.514 55.780 56.287 0.012 0.000 0.799 179 K CB 2.656 35.155 32.500 -0.003 0.000 1.154 179 K HN 0.771 nan 8.250 nan 0.000 0.425 180 A N 2.739 125.589 122.820 0.051 0.000 2.317 180 A HA 0.613 4.933 4.320 0.000 0.000 0.327 180 A C -1.723 175.878 177.584 0.028 0.000 1.178 180 A CA -0.533 51.572 52.037 0.112 0.000 0.817 180 A CB 0.409 19.466 19.000 0.095 0.000 1.189 180 A HN 0.683 nan 8.150 nan 0.000 0.489 181 W N 0.911 122.202 121.300 -0.015 0.000 2.656 181 W HA 0.444 5.104 4.660 0.000 0.000 0.327 181 W C -0.033 176.471 176.519 -0.024 0.000 1.041 181 W CA -0.376 56.955 57.345 -0.023 0.000 1.229 181 W CB 1.707 31.163 29.460 -0.007 0.000 1.397 181 W HN 0.769 nan 8.180 nan 0.000 0.479 182 N N 3.609 122.339 118.700 0.049 0.000 2.406 182 N HA 0.060 4.800 4.740 0.000 0.000 0.251 182 N C 1.111 176.627 175.510 0.010 0.000 1.069 182 N CA -0.121 52.930 53.050 0.002 0.000 0.947 182 N CB 0.726 39.166 38.487 -0.079 0.000 1.111 182 N HN 0.544 nan 8.380 nan 0.000 0.497 183 L N 4.121 125.339 121.223 -0.008 0.000 2.046 183 L HA -0.144 4.196 4.340 0.000 0.000 0.208 183 L C 1.633 178.225 176.870 -0.463 0.000 1.077 183 L CA 1.765 56.558 54.840 -0.077 0.000 0.747 183 L CB -0.880 41.177 42.059 -0.003 0.000 0.896 183 L HN 0.774 nan 8.230 nan 0.000 0.432 184 N N -0.466 118.004 118.700 -0.383 0.000 2.084 184 N HA -0.218 4.522 4.740 0.000 0.000 0.190 184 N C 1.657 176.756 175.510 -0.686 0.000 1.030 184 N CA 1.296 54.058 53.050 -0.481 0.000 0.849 184 N CB 0.141 38.492 38.487 -0.227 0.000 1.012 184 N HN 0.470 nan 8.380 nan 0.000 0.423 185 Q N -0.156 119.391 119.800 -0.422 0.000 2.123 185 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 185 Q C 0.441 176.352 176.000 -0.147 0.000 0.966 185 Q CA 0.629 56.285 55.803 -0.246 0.000 0.845 185 Q CB -0.171 28.495 28.738 -0.120 0.000 0.907 185 Q HN 0.527 nan 8.270 nan 0.000 0.439 186 F N 0.183 120.201 119.950 0.113 0.000 2.840 186 F HA -0.292 4.235 4.527 0.000 0.000 0.310 186 F C 0.604 176.548 175.800 0.239 0.000 0.688 186 F CA 0.577 58.710 58.000 0.220 0.000 1.286 186 F CB -1.911 37.178 39.000 0.148 0.000 1.612 186 F HN 0.193 nan 8.300 nan 0.000 0.335 187 Q N 2.328 122.171 119.800 0.072 0.000 2.257 187 Q HA 0.612 4.952 4.340 0.000 0.000 0.262 187 Q C 0.495 176.004 176.000 -0.817 0.000 0.997 187 Q CA -1.225 54.407 55.803 -0.285 0.000 0.873 187 Q CB 2.348 30.972 28.738 -0.189 0.000 1.312 187 Q HN 0.346 nan 8.270 nan 0.000 0.450 188 I N 0.207 119.950 120.570 -1.379 0.000 2.742 188 I HA -0.019 4.151 4.170 0.000 0.000 0.287 188 I C 0.590 176.315 176.117 -0.653 0.000 1.186 188 I CA 0.398 60.847 61.300 -1.418 0.000 1.417 188 I CB 0.556 37.950 38.000 -1.010 0.000 1.377 188 I HN 0.994 nan 8.210 nan 0.000 0.556 189 E N 5.983 125.907 120.200 -0.461 0.000 2.028 189 E HA 0.161 4.511 4.350 0.000 0.000 0.191 189 E C 0.308 176.784 176.600 -0.206 0.000 0.988 189 E CA 1.652 57.912 56.400 -0.234 0.000 0.799 189 E CB 0.174 29.807 29.700 -0.111 0.000 0.755 189 E HN 0.945 nan 8.360 nan 0.000 0.447 190 A N -0.499 122.178 122.820 -0.238 0.000 2.604 190 A HA 0.561 4.882 4.320 0.000 0.000 0.295 190 A C -1.761 175.572 177.584 -0.419 0.000 1.067 190 A CA -0.319 51.557 52.037 -0.268 0.000 0.683 190 A CB 1.519 20.482 19.000 -0.062 0.000 1.281 190 A HN 0.110 nan 8.150 nan 0.000 0.407 191 D N 0.011 119.987 120.400 -0.707 0.000 2.896 191 D HA 0.727 5.367 4.640 0.000 0.000 0.241 191 D C -1.617 173.910 176.300 -1.288 0.000 1.188 191 D CA -0.060 53.519 54.000 -0.702 0.000 0.879 191 D CB 1.005 41.548 40.800 -0.427 0.000 1.553 191 D HN 0.246 nan 8.370 nan 0.000 0.515 192 F N 2.509 122.368 119.950 -0.151 0.000 2.563 192 F HA 0.543 5.070 4.527 0.000 0.000 0.316 192 F C 0.711 176.292 175.800 -0.366 0.000 1.076 192 F CA -0.827 57.018 58.000 -0.259 0.000 0.921 192 F CB 1.457 40.241 39.000 -0.360 0.000 1.209 192 F HN 0.293 nan 8.300 nan 0.000 0.462 193 I N -1.117 119.271 120.570 -0.305 0.000 4.520 193 I HA 0.973 5.143 4.170 0.000 0.000 0.203 193 I C 1.051 176.849 176.117 -0.531 0.000 1.086 193 I CA -0.605 60.532 61.300 -0.271 0.000 1.569 193 I CB 0.969 38.896 38.000 -0.120 0.000 1.336 193 I HN 0.669 nan 8.210 nan 0.000 0.429 194 G N -0.322 108.334 108.800 -0.241 0.000 2.428 194 G HA2 -0.125 3.835 3.960 0.000 0.000 0.199 194 G HA3 -0.125 3.835 3.960 0.000 0.000 0.199 194 G C 0.123 174.930 174.900 -0.155 0.000 1.005 194 G CA -0.280 44.758 45.100 -0.104 0.000 0.671 194 G HN 0.770 nan 8.290 nan 0.000 0.485 195 H N 0.960 120.029 119.070 -0.003 0.000 2.562 195 H HA 0.339 4.895 4.556 0.000 0.000 0.352 195 H C 1.032 176.372 175.328 0.019 0.000 1.125 195 H CA 0.051 56.115 56.048 0.027 0.000 1.379 195 H CB 1.138 30.884 29.762 -0.027 0.000 1.464 195 H HN 0.091 nan 8.280 nan 0.000 0.563 196 N N 0.293 119.071 118.700 0.131 0.000 2.250 196 N HA -0.074 4.666 4.740 0.000 0.000 0.181 196 N C 0.784 176.342 175.510 0.079 0.000 1.017 196 N CA 0.592 53.692 53.050 0.083 0.000 0.866 196 N CB 0.413 38.939 38.487 0.065 0.000 0.985 196 N HN 0.320 nan 8.380 nan 0.000 0.429 197 S N -0.598 115.155 115.700 0.089 0.000 2.921 197 S HA 0.372 4.842 4.470 0.000 0.000 0.315 197 S C -0.893 173.723 174.600 0.027 0.000 1.087 197 S CA -0.694 57.539 58.200 0.055 0.000 0.877 197 S CB 0.268 63.495 63.200 0.046 0.000 1.340 197 S HN 0.029 nan 8.310 nan 0.000 0.622 198 N N 1.993 120.691 118.700 -0.003 0.000 2.458 198 N HA 0.150 4.890 4.740 0.000 0.000 0.258 198 N C -0.372 175.037 175.510 -0.168 0.000 1.219 198 N CA 0.294 53.312 53.050 -0.052 0.000 0.902 198 N CB 0.060 38.533 38.487 -0.023 0.000 1.076 198 N HN 0.523 nan 8.380 nan 0.000 0.455 199 I N 2.185 122.591 120.570 -0.273 0.000 2.256 199 I HA 0.118 4.288 4.170 0.000 0.000 0.294 199 I C 0.100 175.978 176.117 -0.399 0.000 1.127 199 I CA -0.282 60.758 61.300 -0.433 0.000 1.247 199 I CB -0.088 37.559 38.000 -0.589 0.000 1.460 199 I HN 0.410 nan 8.210 nan 0.000 0.511 200 N N 3.679 122.125 118.700 -0.424 0.000 2.381 200 N HA -0.031 4.710 4.740 0.000 0.000 0.182 200 N C 0.098 175.205 175.510 -0.671 0.000 1.025 200 N CA 0.776 53.503 53.050 -0.539 0.000 0.888 200 N CB 0.203 38.298 38.487 -0.654 0.000 0.965 200 N HN 0.574 nan 8.380 nan 0.000 0.438 201 T N -0.821 113.391 114.554 -0.569 0.000 2.802 201 T HA 0.593 4.943 4.350 0.000 0.000 0.311 201 T C -2.134 172.380 174.700 -0.310 0.000 1.405 201 T CA -0.645 61.178 62.100 -0.462 0.000 1.016 201 T CB 0.914 69.451 68.868 -0.550 0.000 1.352 201 T HN -0.110 nan 8.240 nan 0.000 0.498 202 L N 1.877 122.982 121.223 -0.197 0.000 2.526 202 L HA 0.736 5.076 4.340 0.000 0.000 0.263 202 L C -1.207 175.639 176.870 -0.040 0.000 0.943 202 L CA -0.315 54.465 54.840 -0.100 0.000 0.859 202 L CB 2.263 44.286 42.059 -0.059 0.000 1.313 202 L HN 0.736 nan 8.230 nan 0.000 0.406 203 T N 2.993 117.555 114.554 0.013 0.000 2.912 203 T HA 0.798 5.148 4.350 0.000 0.000 0.299 203 T C -0.738 174.116 174.700 0.256 0.000 1.052 203 T CA -0.031 62.127 62.100 0.096 0.000 0.996 203 T CB 1.533 70.427 68.868 0.044 0.000 1.070 203 T HN 0.724 nan 8.240 nan 0.000 0.465 204 A N 2.926 125.898 122.820 0.253 0.000 2.293 204 A HA 0.745 5.065 4.320 0.000 0.000 0.302 204 A C 0.655 178.369 177.584 0.216 0.000 1.119 204 A CA -0.446 51.725 52.037 0.222 0.000 0.823 204 A CB 0.382 19.459 19.000 0.128 0.000 1.097 204 A HN 1.200 nan 8.150 nan 0.000 0.491 205 S N 1.476 117.109 115.700 -0.111 0.000 2.592 205 S HA 0.393 4.863 4.470 0.000 0.000 0.271 205 S C -1.791 172.687 174.600 -0.204 0.000 1.326 205 S CA -0.779 57.091 58.200 -0.550 0.000 1.024 205 S CB 0.641 63.339 63.200 -0.836 0.000 0.921 205 S HN 0.518 nan 8.310 nan 0.000 0.527 206 P HA -0.038 nan 4.420 nan 0.000 0.221 206 P C 0.476 177.757 177.300 -0.033 0.000 1.150 206 P CA 0.997 64.089 63.100 -0.013 0.000 0.800 206 P CB -0.047 31.693 31.700 0.066 0.000 0.787 207 D N -0.469 119.869 120.400 -0.103 0.000 2.117 207 D HA -0.035 4.605 4.640 0.000 0.000 0.198 207 D C 1.863 178.130 176.300 -0.055 0.000 0.982 207 D CA 1.918 55.873 54.000 -0.075 0.000 0.828 207 D CB -0.656 40.080 40.800 -0.106 0.000 0.967 207 D HN 0.259 nan 8.370 nan 0.000 0.464 208 G N -0.518 108.240 108.800 -0.070 0.000 2.194 208 G HA2 -0.328 3.632 3.960 0.000 0.000 0.236 208 G HA3 -0.328 3.632 3.960 0.000 0.000 0.236 208 G C 1.210 176.097 174.900 -0.022 0.000 0.987 208 G CA 1.073 46.158 45.100 -0.024 0.000 0.635 208 G HN 0.410 nan 8.290 nan 0.000 0.520 209 T N -0.664 113.861 114.554 -0.048 0.000 2.821 209 T HA 0.345 4.695 4.350 0.000 0.000 0.267 209 T C 0.909 175.588 174.700 -0.036 0.000 1.046 209 T CA 1.965 64.041 62.100 -0.041 0.000 1.139 209 T CB -0.141 68.696 68.868 -0.051 0.000 0.871 209 T HN 0.345 nan 8.240 nan 0.000 0.454 210 L N 0.977 122.169 121.223 -0.052 0.000 2.303 210 L HA 0.659 4.999 4.340 0.000 0.000 0.256 210 L C -0.671 176.230 176.870 0.051 0.000 1.034 210 L CA -1.135 53.705 54.840 0.000 0.000 0.832 210 L CB 2.178 44.246 42.059 0.015 0.000 1.403 210 L HN 0.181 nan 8.230 nan 0.000 0.419 211 I N -0.687 119.986 120.570 0.171 0.000 2.686 211 I HA 0.867 5.037 4.170 0.000 0.000 0.295 211 I C -0.981 175.330 176.117 0.324 0.000 1.114 211 I CA -0.892 60.573 61.300 0.274 0.000 1.038 211 I CB 1.710 39.843 38.000 0.221 0.000 1.238 211 I HN 0.599 nan 8.210 nan 0.000 0.420 212 A N 4.150 127.159 122.820 0.315 0.000 2.290 212 A HA 0.702 5.022 4.320 0.000 0.000 0.310 212 A C -0.125 177.464 177.584 0.008 0.000 1.202 212 A CA -0.442 51.601 52.037 0.009 0.000 0.837 212 A CB 0.478 19.212 19.000 -0.443 0.000 1.139 212 A HN 0.720 nan 8.150 nan 0.000 0.509 213 S N 1.262 117.015 115.700 0.087 0.000 2.438 213 S HA 0.601 5.071 4.470 0.000 0.000 0.316 213 S C 0.005 174.537 174.600 -0.113 0.000 1.084 213 S CA -0.254 57.947 58.200 0.001 0.000 1.107 213 S CB 1.165 64.486 63.200 0.201 0.000 0.981 213 S HN 1.134 nan 8.310 nan 0.000 0.466 214 A N 3.023 125.692 122.820 -0.251 0.000 2.288 214 A HA 0.857 5.177 4.320 0.000 0.000 0.320 214 A C 0.368 177.758 177.584 -0.324 0.000 1.217 214 A CA -0.616 51.261 52.037 -0.267 0.000 0.840 214 A CB 0.849 19.674 19.000 -0.291 0.000 1.179 214 A HN 0.835 nan 8.150 nan 0.000 0.504 215 G N 0.256 108.916 108.800 -0.235 0.000 2.630 215 G HA2 0.455 4.415 3.960 0.000 0.000 0.296 215 G HA3 0.455 4.415 3.960 0.000 0.000 0.296 215 G C 0.509 175.330 174.900 -0.132 0.000 1.285 215 G CA -0.362 44.598 45.100 -0.233 0.000 0.958 215 G HN 0.777 nan 8.290 nan 0.000 0.479 216 K N -0.206 120.140 120.400 -0.091 0.000 2.211 216 K HA -0.060 4.260 4.320 0.000 0.000 0.203 216 K C 0.664 177.274 176.600 0.017 0.000 1.050 216 K CA 0.954 57.238 56.287 -0.005 0.000 0.945 216 K CB -0.218 32.296 32.500 0.023 0.000 0.732 216 K HN 0.702 nan 8.250 nan 0.000 0.451 217 D N -0.544 119.867 120.400 0.019 0.000 2.443 217 D HA -0.092 4.548 4.640 0.000 0.000 0.234 217 D C 0.994 177.319 176.300 0.041 0.000 1.172 217 D CA 0.550 54.577 54.000 0.046 0.000 0.878 217 D CB 0.658 41.508 40.800 0.082 0.000 1.204 217 D HN 0.233 nan 8.370 nan 0.000 0.453 218 G N 1.264 110.090 108.800 0.043 0.000 2.462 218 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 218 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 218 G C 0.655 175.576 174.900 0.036 0.000 1.121 218 G CA 0.561 45.684 45.100 0.038 0.000 0.758 218 G HN 0.622 nan 8.290 nan 0.000 0.559 219 E N -1.172 119.050 120.200 0.037 0.000 2.239 219 E HA 0.623 4.973 4.350 0.000 0.000 0.261 219 E C -1.121 175.477 176.600 -0.003 0.000 1.016 219 E CA -0.876 55.535 56.400 0.018 0.000 0.882 219 E CB 2.361 32.071 29.700 0.017 0.000 1.190 219 E HN 0.090 nan 8.360 nan 0.000 0.415 220 I N 1.442 121.966 120.570 -0.077 0.000 2.474 220 I HA 0.297 4.467 4.170 0.000 0.000 0.294 220 I C -1.103 174.891 176.117 -0.205 0.000 1.005 220 I CA -0.535 60.656 61.300 -0.181 0.000 1.113 220 I CB 0.846 38.661 38.000 -0.308 0.000 1.289 220 I HN 0.349 nan 8.210 nan 0.000 0.436 221 M N 7.159 126.683 119.600 -0.126 0.000 2.690 221 M HA 0.512 4.992 4.480 0.000 0.000 0.302 221 M C -1.446 174.701 176.300 -0.255 0.000 1.234 221 M CA -0.859 54.365 55.300 -0.126 0.000 0.853 221 M CB 1.836 34.547 32.600 0.186 0.000 1.748 221 M HN 0.367 nan 8.290 nan 0.000 0.469 222 L N 0.885 121.830 121.223 -0.464 0.000 2.385 222 L HA 0.652 4.993 4.340 0.000 0.000 0.273 222 L C -2.040 174.341 176.870 -0.815 0.000 0.990 222 L CA 0.155 54.765 54.840 -0.385 0.000 0.821 222 L CB 1.736 43.706 42.059 -0.148 0.000 1.279 222 L HN 0.661 nan 8.230 nan 0.000 0.412 223 W N 3.028 124.299 121.300 -0.048 0.000 2.702 223 W HA 0.509 5.170 4.660 0.000 0.000 0.331 223 W C -0.467 175.968 176.519 -0.139 0.000 1.049 223 W CA -0.424 56.851 57.345 -0.116 0.000 1.230 223 W CB 1.484 30.915 29.460 -0.047 0.000 1.408 223 W HN 0.408 nan 8.180 nan 0.000 0.492 224 N N 3.407 122.031 118.700 -0.125 0.000 2.422 224 N HA 0.251 4.991 4.740 0.000 0.000 0.266 224 N C 1.202 176.567 175.510 -0.243 0.000 1.007 224 N CA -0.518 52.440 53.050 -0.153 0.000 0.941 224 N CB 1.213 39.581 38.487 -0.199 0.000 1.115 224 N HN 0.564 nan 8.380 nan 0.000 0.492 225 L N 0.653 121.828 121.223 -0.079 0.000 2.109 225 L HA 0.145 4.485 4.340 0.000 0.000 0.207 225 L C 1.809 178.663 176.870 -0.028 0.000 1.086 225 L CA 1.106 55.941 54.840 -0.008 0.000 0.760 225 L CB -0.363 41.781 42.059 0.141 0.000 0.910 225 L HN 0.485 nan 8.230 nan 0.000 0.437 226 A N 0.947 123.743 122.820 -0.039 0.000 1.855 226 A HA 0.000 4.320 4.320 0.000 0.000 0.215 226 A C 2.526 180.083 177.584 -0.045 0.000 1.191 226 A CA 1.902 53.923 52.037 -0.026 0.000 0.613 226 A CB -1.028 17.953 19.000 -0.032 0.000 0.829 226 A HN 0.593 nan 8.150 nan 0.000 0.442 227 A N -1.395 121.368 122.820 -0.095 0.000 1.968 227 A HA 0.080 4.400 4.320 0.000 0.000 0.217 227 A C 1.170 178.690 177.584 -0.106 0.000 1.169 227 A CA 1.455 53.434 52.037 -0.098 0.000 0.638 227 A CB -0.357 18.565 19.000 -0.129 0.000 0.812 227 A HN 0.554 nan 8.150 nan 0.000 0.446 228 K N -1.927 118.336 120.400 -0.230 0.000 3.218 228 K HA -0.161 4.159 4.320 0.000 0.000 0.276 228 K C -0.394 176.054 176.600 -0.254 0.000 1.173 228 K CA 1.022 57.099 56.287 -0.351 0.000 0.812 228 K CB -1.462 31.137 32.500 0.166 0.000 1.275 228 K HN 0.464 nan 8.250 nan 0.000 0.504 229 K N 0.063 120.291 120.400 -0.286 0.000 2.495 229 K HA 0.709 5.029 4.320 0.000 0.000 0.268 229 K C -1.516 174.904 176.600 -0.301 0.000 1.008 229 K CA -0.292 55.893 56.287 -0.170 0.000 0.882 229 K CB 1.771 34.178 32.500 -0.156 0.000 1.443 229 K HN 0.161 nan 8.250 nan 0.000 0.447 230 A N 2.457 125.002 122.820 -0.459 0.000 2.310 230 A HA 0.301 4.621 4.320 0.000 0.000 0.300 230 A C 0.608 177.823 177.584 -0.616 0.000 1.269 230 A CA -0.244 51.240 52.037 -0.922 0.000 0.909 230 A CB 0.057 18.310 19.000 -1.245 0.000 1.144 230 A HN 0.852 nan 8.150 nan 0.000 0.540 231 M N 2.946 122.195 119.600 -0.585 0.000 2.099 231 M HA 0.089 4.569 4.480 0.000 0.000 0.262 231 M C -0.407 175.344 176.300 -0.915 0.000 1.067 231 M CA 1.953 56.879 55.300 -0.623 0.000 1.124 231 M CB -0.313 32.006 32.600 -0.468 0.000 1.353 231 M HN 0.684 nan 8.290 nan 0.000 0.410 232 Y N -1.875 118.271 120.300 -0.257 0.000 2.638 232 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 232 Y C -0.323 175.415 175.900 -0.270 0.000 1.084 232 Y CA -1.226 56.767 58.100 -0.179 0.000 1.068 232 Y CB 1.451 39.888 38.460 -0.038 0.000 1.294 232 Y HN -0.016 nan 8.280 nan 0.000 0.480 233 T N 0.438 114.988 114.554 -0.007 0.000 2.861 233 T HA 0.701 5.051 4.350 0.000 0.000 0.287 233 T C -1.583 173.108 174.700 -0.016 0.000 1.003 233 T CA -0.846 61.207 62.100 -0.079 0.000 0.977 233 T CB 1.205 70.025 68.868 -0.079 0.000 0.996 233 T HN 0.311 nan 8.240 nan 0.000 0.448 234 L N 2.586 123.755 121.223 -0.090 0.000 2.343 234 L HA 0.666 5.006 4.340 0.000 0.000 0.278 234 L C -0.165 176.696 176.870 -0.015 0.000 0.996 234 L CA -0.513 54.264 54.840 -0.104 0.000 0.831 234 L CB 1.010 42.801 42.059 -0.446 0.000 1.232 234 L HN 0.860 nan 8.230 nan 0.000 0.413 235 S N 1.498 117.275 115.700 0.129 0.000 2.548 235 S HA 0.992 5.462 4.470 0.000 0.000 0.286 235 S C -0.111 174.626 174.600 0.227 0.000 1.098 235 S CA -0.118 58.164 58.200 0.137 0.000 0.930 235 S CB 2.840 66.088 63.200 0.080 0.000 1.070 235 S HN 0.893 nan 8.310 nan 0.000 0.480 236 A N 1.742 124.671 122.820 0.181 0.000 4.999 236 A HA 0.544 4.864 4.320 0.000 0.000 0.234 236 A C -1.209 176.439 177.584 0.106 0.000 0.948 236 A CA -0.674 51.454 52.037 0.152 0.000 0.605 236 A CB 0.018 19.131 19.000 0.187 0.000 1.908 236 A HN 0.623 nan 8.150 nan 0.000 0.935 237 Q N 0.530 120.382 119.800 0.087 0.000 2.584 237 Q HA 0.162 4.502 4.340 0.000 0.000 0.235 237 Q C -0.741 175.309 176.000 0.083 0.000 1.079 237 Q CA -0.016 55.828 55.803 0.069 0.000 0.977 237 Q CB 0.204 28.973 28.738 0.052 0.000 1.293 237 Q HN 0.603 nan 8.270 nan 0.000 0.553 238 D N 2.561 122.997 120.400 0.060 0.000 2.533 238 D HA -0.047 4.593 4.640 0.000 0.000 0.236 238 D C -0.466 175.873 176.300 0.064 0.000 1.137 238 D CA 1.072 55.104 54.000 0.054 0.000 0.867 238 D CB 0.514 41.335 40.800 0.035 0.000 1.170 238 D HN 0.297 nan 8.370 nan 0.000 0.474 239 E N 0.762 120.997 120.200 0.059 0.000 2.340 239 E HA 0.436 4.786 4.350 0.000 0.000 0.273 239 E C 0.155 176.771 176.600 0.026 0.000 0.891 239 E CA -0.759 55.675 56.400 0.056 0.000 0.757 239 E CB 2.411 32.151 29.700 0.067 0.000 1.231 239 E HN 0.265 nan 8.360 nan 0.000 0.439 240 V N -1.156 118.772 119.914 0.022 0.000 6.664 240 V HA 0.371 4.491 4.120 0.000 0.000 0.299 240 V C 1.347 177.444 176.094 0.005 0.000 1.677 240 V CA -0.588 61.725 62.300 0.021 0.000 0.651 240 V CB -0.478 31.380 31.823 0.059 0.000 1.567 240 V HN 0.631 nan 8.190 nan 0.000 0.379 241 F N 3.081 122.999 119.950 -0.052 0.000 2.043 241 F HA -0.046 4.481 4.527 0.000 0.000 0.297 241 F C 1.375 177.121 175.800 -0.090 0.000 1.118 241 F CA 2.386 60.346 58.000 -0.067 0.000 1.202 241 F CB -0.068 38.907 39.000 -0.041 0.000 0.965 241 F HN 0.752 nan 8.300 nan 0.000 0.482 242 S N -0.648 115.049 115.700 -0.005 0.000 2.599 242 S HA 0.656 5.126 4.470 0.000 0.000 0.294 242 S C -1.113 173.420 174.600 -0.112 0.000 1.094 242 S CA -0.834 57.320 58.200 -0.077 0.000 0.931 242 S CB 2.515 65.802 63.200 0.145 0.000 1.093 242 S HN 0.367 nan 8.310 nan 0.000 0.488 243 L N 0.439 121.560 121.223 -0.170 0.000 2.424 243 L HA 0.921 5.261 4.340 0.000 0.000 0.258 243 L C -1.169 175.583 176.870 -0.197 0.000 0.995 243 L CA -0.526 54.176 54.840 -0.228 0.000 0.821 243 L CB 1.921 43.716 42.059 -0.440 0.000 1.383 243 L HN 1.198 nan 8.230 nan 0.000 0.410 244 A N 2.098 124.811 122.820 -0.178 0.000 2.566 244 A HA 0.843 5.163 4.320 0.000 0.000 0.292 244 A C -1.916 175.578 177.584 -0.150 0.000 1.112 244 A CA -0.399 51.579 52.037 -0.099 0.000 0.707 244 A CB 1.329 20.376 19.000 0.078 0.000 1.302 244 A HN 0.490 nan 8.150 nan 0.000 0.409 245 F N 0.228 120.119 119.950 -0.098 0.000 2.556 245 F HA 0.681 5.208 4.527 0.000 0.000 0.327 245 F C 1.182 176.425 175.800 -0.929 0.000 1.059 245 F CA 0.402 58.233 58.000 -0.281 0.000 0.953 245 F CB 2.501 41.363 39.000 -0.230 0.000 1.227 245 F HN 0.806 nan 8.300 nan 0.000 0.478 246 S N 1.120 116.423 115.700 -0.662 0.000 2.869 246 S HA 0.476 4.946 4.470 0.000 0.000 0.237 246 S C -2.166 171.947 174.600 -0.813 0.000 1.077 246 S CA -0.630 56.973 58.200 -0.995 0.000 1.140 246 S CB 0.348 63.455 63.200 -0.155 0.000 1.187 246 S HN 0.339 nan 8.310 nan 0.000 0.571 247 P HA 0.121 nan 4.420 nan 0.000 0.251 247 P C 0.200 177.379 177.300 -0.202 0.000 1.251 247 P CA 0.830 63.857 63.100 -0.121 0.000 0.763 247 P CB -1.027 30.664 31.700 -0.015 0.000 1.067 248 N N -1.246 117.306 118.700 -0.246 0.000 2.980 248 N HA -0.185 4.555 4.740 0.000 0.000 0.213 248 N C 1.278 176.691 175.510 -0.163 0.000 0.892 248 N CA 0.510 53.434 53.050 -0.211 0.000 1.025 248 N CB -1.144 37.166 38.487 -0.295 0.000 1.030 248 N HN 0.081 nan 8.380 nan 0.000 0.585 249 R N -0.230 120.101 120.500 -0.282 0.000 2.092 249 R HA 0.006 4.346 4.340 0.000 0.000 0.231 249 R C 0.118 176.205 176.300 -0.355 0.000 1.119 249 R CA 1.557 57.416 56.100 -0.401 0.000 0.970 249 R CB 0.082 30.008 30.300 -0.624 0.000 0.864 249 R HN 0.323 nan 8.270 nan 0.000 0.440 250 Y N -1.295 118.921 120.300 -0.139 0.000 2.485 250 Y HA 0.299 4.849 4.550 0.000 0.000 0.345 250 Y C -1.075 174.758 175.900 -0.110 0.000 0.998 250 Y CA -1.756 56.206 58.100 -0.230 0.000 1.059 250 Y CB 1.260 39.635 38.460 -0.142 0.000 1.234 250 Y HN 0.043 nan 8.280 nan 0.000 0.461 251 W N 2.164 123.595 121.300 0.218 0.000 2.538 251 W HA 0.771 5.431 4.660 0.000 0.000 0.322 251 W C -2.537 173.986 176.519 0.007 0.000 1.028 251 W CA -1.302 56.045 57.345 0.004 0.000 1.228 251 W CB 0.276 29.571 29.460 -0.274 0.000 1.356 251 W HN 0.163 nan 8.180 nan 0.000 0.452 252 L N 4.444 125.767 121.223 0.166 0.000 2.295 252 L HA 0.848 5.188 4.340 0.000 0.000 0.285 252 L C 0.306 177.244 176.870 0.113 0.000 1.035 252 L CA -0.677 54.230 54.840 0.110 0.000 0.806 252 L CB 1.347 43.434 42.059 0.046 0.000 1.214 252 L HN 0.749 nan 8.230 nan 0.000 0.426 253 A N 2.364 125.260 122.820 0.126 0.000 2.498 253 A HA 0.971 5.291 4.320 0.000 0.000 0.298 253 A C -1.046 176.572 177.584 0.055 0.000 1.075 253 A CA -0.428 51.655 52.037 0.077 0.000 0.714 253 A CB 1.644 20.720 19.000 0.127 0.000 1.299 253 A HN 0.722 nan 8.150 nan 0.000 0.407 254 A N 0.074 122.918 122.820 0.040 0.000 2.325 254 A HA 0.943 5.263 4.320 0.000 0.000 0.333 254 A C 0.041 177.671 177.584 0.076 0.000 1.155 254 A CA 0.081 52.146 52.037 0.046 0.000 0.814 254 A CB 1.152 20.159 19.000 0.012 0.000 1.206 254 A HN 2.484 nan 8.150 nan 0.000 0.482 255 A N 0.193 123.060 122.820 0.077 0.000 2.569 255 A HA 0.675 4.995 4.320 0.000 0.000 0.290 255 A C 0.730 178.337 177.584 0.038 0.000 1.136 255 A CA 0.391 52.469 52.037 0.068 0.000 0.710 255 A CB 0.663 19.699 19.000 0.060 0.000 1.303 255 A HN 0.993 nan 8.150 nan 0.000 0.413 256 T N 0.044 114.567 114.554 -0.051 0.000 2.962 256 T HA -0.004 4.346 4.350 0.000 0.000 0.270 256 T C 1.822 176.407 174.700 -0.192 0.000 1.088 256 T CA 2.314 64.245 62.100 -0.283 0.000 1.127 256 T CB -0.505 68.077 68.868 -0.476 0.000 0.883 256 T HN 1.049 nan 8.240 nan 0.000 0.493 257 A N -0.115 122.678 122.820 -0.046 0.000 2.024 257 A HA 0.017 4.337 4.320 0.000 0.000 0.220 257 A C 1.746 179.386 177.584 0.094 0.000 1.164 257 A CA 2.076 54.128 52.037 0.025 0.000 0.643 257 A CB -0.808 18.221 19.000 0.048 0.000 0.806 257 A HN 0.572 nan 8.150 nan 0.000 0.451 258 T N -3.081 111.543 114.554 0.117 0.000 5.496 258 T HA -0.124 4.226 4.350 0.000 0.000 0.269 258 T C 0.463 175.259 174.700 0.161 0.000 2.195 258 T CA 1.291 63.500 62.100 0.182 0.000 3.732 258 T CB -1.664 67.332 68.868 0.213 0.000 0.680 258 T HN 1.574 nan 8.240 nan 0.000 1.131 259 G N -0.006 108.869 108.800 0.126 0.000 2.568 259 G HA2 0.765 4.725 3.960 0.000 0.000 0.313 259 G HA3 0.765 4.725 3.960 0.000 0.000 0.313 259 G C -1.219 173.722 174.900 0.068 0.000 1.227 259 G CA -0.642 44.514 45.100 0.094 0.000 0.979 259 G HN 0.661 nan 8.290 nan 0.000 0.486 260 I N -0.444 120.139 120.570 0.022 0.000 2.465 260 I HA 0.602 4.772 4.170 0.000 0.000 0.291 260 I C -0.925 175.199 176.117 0.011 0.000 1.014 260 I CA -0.994 60.313 61.300 0.012 0.000 1.093 260 I CB 1.798 39.753 38.000 -0.075 0.000 1.267 260 I HN 0.283 nan 8.210 nan 0.000 0.431 261 K N 6.487 126.934 120.400 0.079 0.000 2.244 261 K HA 0.576 4.896 4.320 0.000 0.000 0.260 261 K C -1.279 175.373 176.600 0.087 0.000 0.951 261 K CA -0.760 55.529 56.287 0.003 0.000 0.826 261 K CB 2.517 34.991 32.500 -0.043 0.000 1.108 261 K HN 0.394 nan 8.250 nan 0.000 0.433 262 V N 4.271 124.129 119.914 -0.093 0.000 2.427 262 V HA 0.463 4.583 4.120 0.000 0.000 0.286 262 V C -0.630 175.351 176.094 -0.188 0.000 1.034 262 V CA -0.630 61.611 62.300 -0.099 0.000 0.893 262 V CB 0.393 32.069 31.823 -0.246 0.000 0.982 262 V HN 0.533 nan 8.190 nan 0.000 0.452 263 F N 0.848 120.569 119.950 -0.381 0.000 2.579 263 F HA 0.572 5.099 4.527 0.000 0.000 0.324 263 F C 0.566 176.049 175.800 -0.529 0.000 1.058 263 F CA -0.781 56.978 58.000 -0.402 0.000 0.944 263 F CB 2.090 40.849 39.000 -0.402 0.000 1.245 263 F HN 0.310 nan 8.300 nan 0.000 0.477 264 S N 2.260 117.891 115.700 -0.116 0.000 2.438 264 S HA 0.293 4.763 4.470 0.000 0.000 0.293 264 S C 1.005 175.377 174.600 -0.379 0.000 1.141 264 S CA -0.631 57.476 58.200 -0.155 0.000 1.080 264 S CB 1.046 64.232 63.200 -0.023 0.000 0.978 264 S HN 0.741 nan 8.310 nan 0.000 0.479 265 L N 3.058 123.961 121.223 -0.533 0.000 1.994 265 L HA -0.142 4.198 4.340 0.000 0.000 0.208 265 L C 1.500 178.105 176.870 -0.441 0.000 1.071 265 L CA 1.751 56.326 54.840 -0.442 0.000 0.745 265 L CB -0.133 41.870 42.059 -0.093 0.000 0.892 265 L HN 0.601 nan 8.230 nan 0.000 0.431 266 D N -0.450 119.782 120.400 -0.280 0.000 2.137 266 D HA -0.078 4.562 4.640 0.000 0.000 0.202 266 D C -0.427 175.724 176.300 -0.248 0.000 0.970 266 D CA 1.158 55.023 54.000 -0.225 0.000 0.837 266 D CB -1.382 39.398 40.800 -0.033 0.000 0.981 266 D HN 0.376 nan 8.370 nan 0.000 0.475 267 P HA -0.052 nan 4.420 nan 0.000 0.225 267 P C 0.344 177.659 177.300 0.025 0.000 1.156 267 P CA 0.723 63.850 63.100 0.044 0.000 0.787 267 P CB 0.227 32.019 31.700 0.152 0.000 0.802 268 Q N -3.520 116.164 119.800 -0.192 0.000 2.503 268 Q HA -0.202 4.138 4.340 0.000 0.000 0.267 268 Q C -1.100 174.836 176.000 -0.106 0.000 1.030 268 Q CA 0.274 55.961 55.803 -0.192 0.000 1.041 268 Q CB -1.683 26.928 28.738 -0.211 0.000 1.406 268 Q HN 0.262 nan 8.270 nan 0.000 0.524 269 Y N -0.507 119.792 120.300 -0.001 0.000 2.509 269 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 269 Y C 0.346 176.201 175.900 -0.076 0.000 1.038 269 Y CA -1.172 56.918 58.100 -0.018 0.000 1.089 269 Y CB 1.121 39.556 38.460 -0.042 0.000 1.241 269 Y HN 0.033 nan 8.280 nan 0.000 0.468 270 L N 3.550 124.759 121.223 -0.023 0.000 2.325 270 L HA 0.111 4.451 4.340 0.000 0.000 0.284 270 L C 0.943 177.728 176.870 -0.142 0.000 1.089 270 L CA 0.031 54.706 54.840 -0.274 0.000 0.836 270 L CB 0.573 42.416 42.059 -0.361 0.000 1.184 270 L HN 0.720 nan 8.230 nan 0.000 0.444 271 V N 2.620 122.440 119.914 -0.156 0.000 2.270 271 V HA -0.123 3.997 4.120 0.000 0.000 0.245 271 V C 0.724 176.734 176.094 -0.141 0.000 1.043 271 V CA 1.572 63.797 62.300 -0.125 0.000 1.014 271 V CB -0.227 31.486 31.823 -0.184 0.000 0.645 271 V HN 0.834 nan 8.190 nan 0.000 0.447 272 D N -2.516 117.774 120.400 -0.184 0.000 2.671 272 D HA 0.367 5.007 4.640 0.000 0.000 0.273 272 D C -1.852 174.359 176.300 -0.149 0.000 1.264 272 D CA -0.615 53.300 54.000 -0.141 0.000 0.788 272 D CB 1.973 42.697 40.800 -0.125 0.000 1.324 272 D HN 0.173 nan 8.370 nan 0.000 0.424 273 D N 0.587 120.931 120.400 -0.092 0.000 2.375 273 D HA 0.542 5.182 4.640 0.000 0.000 0.247 273 D C -1.054 175.225 176.300 -0.034 0.000 1.061 273 D CA -0.365 53.595 54.000 -0.067 0.000 0.834 273 D CB 0.912 41.688 40.800 -0.040 0.000 1.247 273 D HN 0.272 nan 8.370 nan 0.000 0.489 274 L N 3.613 124.799 121.223 -0.062 0.000 2.334 274 L HA 0.658 4.998 4.340 0.000 0.000 0.276 274 L C 0.029 176.873 176.870 -0.044 0.000 1.014 274 L CA -1.050 53.756 54.840 -0.057 0.000 0.815 274 L CB 1.580 43.459 42.059 -0.301 0.000 1.268 274 L HN 0.237 nan 8.230 nan 0.000 0.428 275 R N 2.749 123.297 120.500 0.081 0.000 2.532 275 R HA 0.555 4.895 4.340 0.000 0.000 0.297 275 R C -2.552 173.790 176.300 0.070 0.000 0.984 275 R CA -1.738 54.399 56.100 0.062 0.000 0.884 275 R CB 2.196 32.597 30.300 0.167 0.000 1.182 275 R HN 0.376 nan 8.270 nan 0.000 0.442 276 P HA 0.277 nan 4.420 nan 0.000 0.280 276 P C -0.674 176.303 177.300 -0.538 0.000 1.272 276 P CA -0.630 62.383 63.100 -0.145 0.000 0.819 276 P CB 0.924 32.389 31.700 -0.392 0.000 1.122 277 E N 0.518 120.451 120.200 -0.444 0.000 2.415 277 E HA 0.109 4.459 4.350 0.000 0.000 0.263 277 E C -0.100 176.100 176.600 -0.667 0.000 0.995 277 E CA 0.396 56.498 56.400 -0.496 0.000 0.915 277 E CB -0.196 29.351 29.700 -0.256 0.000 0.951 277 E HN 0.278 nan 8.360 nan 0.000 0.449 278 F N 0.725 120.648 119.950 -0.044 0.000 2.410 278 F HA 0.273 4.800 4.527 0.000 0.000 0.334 278 F C 1.125 176.906 175.800 -0.032 0.000 1.134 278 F CA -0.593 57.391 58.000 -0.026 0.000 1.227 278 F CB 0.582 39.587 39.000 0.008 0.000 1.194 278 F HN 0.331 nan 8.300 nan 0.000 0.571 279 A N 1.561 124.449 122.820 0.113 0.000 2.276 279 A HA 0.583 4.903 4.320 0.000 0.000 0.300 279 A C 0.862 178.471 177.584 0.042 0.000 1.235 279 A CA 0.384 52.441 52.037 0.033 0.000 0.867 279 A CB -0.091 18.926 19.000 0.029 0.000 1.137 279 A HN 1.268 nan 8.150 nan 0.000 0.527 280 G N 0.648 109.421 108.800 -0.045 0.000 2.491 280 G HA2 -0.011 3.949 3.960 0.000 0.000 0.203 280 G HA3 -0.011 3.949 3.960 0.000 0.000 0.203 280 G C -0.009 174.721 174.900 -0.285 0.000 1.052 280 G CA 0.295 45.314 45.100 -0.134 0.000 0.675 280 G HN 1.635 nan 8.290 nan 0.000 0.504 281 Y N -0.402 119.927 120.300 0.049 0.000 2.964 281 Y HA 0.331 4.881 4.550 0.000 0.000 0.418 281 Y C 0.333 176.263 175.900 0.051 0.000 1.069 281 Y CA -0.908 57.217 58.100 0.042 0.000 1.592 281 Y CB -0.489 37.990 38.460 0.033 0.000 1.641 281 Y HN 1.020 nan 8.280 nan 0.000 0.577 282 S N 2.391 118.246 115.700 0.258 0.000 2.515 282 S HA 0.483 4.953 4.470 0.000 0.000 0.285 282 S C -0.699 173.949 174.600 0.080 0.000 1.265 282 S CA -0.007 58.270 58.200 0.128 0.000 1.079 282 S CB 0.054 63.298 63.200 0.075 0.000 0.877 282 S HN 0.602 nan 8.310 nan 0.000 0.493 283 K N 0.887 121.318 120.400 0.051 0.000 7.188 283 K HA -0.052 4.268 4.320 0.000 0.000 0.734 283 K C 0.112 176.715 176.600 0.004 0.000 2.514 283 K CA 0.553 56.835 56.287 -0.008 0.000 1.818 283 K CB -1.533 30.956 32.500 -0.018 0.000 2.025 283 K HN 0.993 nan 8.250 nan 0.000 0.292 284 A N 1.025 123.819 122.820 -0.044 0.000 1.905 284 A HA 0.932 5.252 4.320 0.000 0.000 0.173 284 A C -0.422 177.129 177.584 -0.054 0.000 1.379 284 A CA 1.091 53.132 52.037 0.006 0.000 2.322 284 A CB 0.155 19.209 19.000 0.090 0.000 2.641 284 A HN 1.647 nan 8.150 nan 0.000 1.109 285 A N -1.381 121.403 122.820 -0.061 0.000 3.699 285 A HA 0.485 4.805 4.320 0.000 0.000 0.081 285 A C -1.559 176.096 177.584 0.119 0.000 1.305 285 A CA 0.201 52.217 52.037 -0.035 0.000 1.370 285 A CB -0.624 18.380 19.000 0.007 0.000 1.239 285 A HN 0.667 nan 8.150 nan 0.000 0.568 286 E N 0.739 121.028 120.200 0.148 0.000 2.183 286 E HA 0.624 4.974 4.350 0.000 0.000 0.271 286 E C -2.677 174.061 176.600 0.230 0.000 0.919 286 E CA -1.641 54.883 56.400 0.206 0.000 0.781 286 E CB 1.622 31.406 29.700 0.139 0.000 1.140 286 E HN 0.382 nan 8.360 nan 0.000 0.402 287 P HA 0.283 nan 4.420 nan 0.000 0.283 287 P C -1.254 176.264 177.300 0.363 0.000 1.278 287 P CA -0.658 62.613 63.100 0.285 0.000 0.834 287 P CB 0.647 32.483 31.700 0.227 0.000 1.150 288 H N -0.599 118.563 119.070 0.153 0.000 2.458 288 H HA 0.627 5.183 4.556 0.000 0.000 0.330 288 H C -0.320 175.087 175.328 0.132 0.000 1.111 288 H CA -0.478 55.641 56.048 0.118 0.000 1.245 288 H CB 0.874 30.672 29.762 0.061 0.000 1.456 288 H HN 0.322 nan 8.280 nan 0.000 0.488 289 A N 3.437 126.380 122.820 0.205 0.000 2.322 289 A HA 0.383 4.703 4.320 0.000 0.000 0.327 289 A C 0.785 178.358 177.584 -0.019 0.000 1.394 289 A CA -0.614 51.442 52.037 0.032 0.000 0.921 289 A CB -0.064 18.968 19.000 0.054 0.000 1.153 289 A HN 0.622 nan 8.150 nan 0.000 0.523 290 V N 1.515 121.383 119.914 -0.077 0.000 2.379 290 V HA 0.039 4.159 4.120 0.000 0.000 0.245 290 V C 1.226 177.269 176.094 -0.085 0.000 1.044 290 V CA 1.827 64.036 62.300 -0.151 0.000 1.036 290 V CB -0.486 31.235 31.823 -0.171 0.000 0.664 290 V HN 0.742 nan 8.190 nan 0.000 0.453 291 S N -1.463 114.200 115.700 -0.061 0.000 2.570 291 S HA 0.747 5.217 4.470 0.000 0.000 0.270 291 S C -1.711 172.884 174.600 -0.009 0.000 1.149 291 S CA -0.517 57.699 58.200 0.027 0.000 0.837 291 S CB 1.935 65.161 63.200 0.044 0.000 1.124 291 S HN 0.253 nan 8.310 nan 0.000 0.465 292 L N 2.145 123.393 121.223 0.042 0.000 2.513 292 L HA 0.865 5.205 4.340 0.000 0.000 0.261 292 L C -1.184 175.746 176.870 0.099 0.000 0.945 292 L CA -0.332 54.541 54.840 0.055 0.000 0.848 292 L CB 1.759 43.833 42.059 0.024 0.000 1.334 292 L HN 0.882 nan 8.230 nan 0.000 0.407 293 A N 2.972 125.881 122.820 0.148 0.000 2.475 293 A HA 0.618 4.938 4.320 0.000 0.000 0.301 293 A C -2.133 175.616 177.584 0.276 0.000 1.059 293 A CA -0.429 51.715 52.037 0.177 0.000 0.710 293 A CB 1.344 20.408 19.000 0.106 0.000 1.288 293 A HN 0.724 nan 8.150 nan 0.000 0.408 294 W N 2.429 123.783 121.300 0.090 0.000 2.381 294 W HA 0.554 5.214 4.660 0.000 0.000 0.329 294 W C 0.662 177.234 176.519 0.088 0.000 1.157 294 W CA 0.248 57.658 57.345 0.109 0.000 1.240 294 W CB 1.475 31.016 29.460 0.135 0.000 1.199 294 W HN 0.894 nan 8.180 nan 0.000 0.579 295 S N 3.200 118.760 115.700 -0.234 0.000 2.645 295 S HA 0.562 5.032 4.470 0.000 0.000 0.266 295 S C 0.835 175.014 174.600 -0.703 0.000 1.258 295 S CA -0.170 57.827 58.200 -0.339 0.000 0.990 295 S CB 1.384 64.450 63.200 -0.224 0.000 0.967 295 S HN 0.872 nan 8.310 nan 0.000 0.556 296 A N 1.191 123.759 122.820 -0.420 0.000 1.898 296 A HA -0.089 4.231 4.320 0.000 0.000 0.216 296 A C 1.827 179.135 177.584 -0.461 0.000 1.181 296 A CA 1.661 53.473 52.037 -0.375 0.000 0.620 296 A CB -1.238 17.655 19.000 -0.178 0.000 0.819 296 A HN 0.979 nan 8.150 nan 0.000 0.442 297 D N -1.935 118.246 120.400 -0.365 0.000 2.149 297 D HA 0.181 4.821 4.640 0.000 0.000 0.201 297 D C 1.375 177.446 176.300 -0.381 0.000 0.972 297 D CA 1.554 55.384 54.000 -0.285 0.000 0.835 297 D CB -0.762 39.959 40.800 -0.132 0.000 0.966 297 D HN 1.006 nan 8.370 nan 0.000 0.476 298 G N -0.127 108.275 108.800 -0.664 0.000 2.176 298 G HA2 -0.335 3.625 3.960 0.000 0.000 0.232 298 G HA3 -0.335 3.625 3.960 0.000 0.000 0.232 298 G C 0.988 175.904 174.900 0.028 0.000 0.986 298 G CA 0.552 45.319 45.100 -0.554 0.000 0.643 298 G HN 0.400 nan 8.290 nan 0.000 0.522 299 Q N 0.013 119.793 119.800 -0.033 0.000 2.079 299 Q HA 0.257 4.597 4.340 0.000 0.000 0.200 299 Q C 1.490 177.559 176.000 0.116 0.000 0.974 299 Q CA 2.298 58.139 55.803 0.064 0.000 0.840 299 Q CB 0.074 28.828 28.738 0.026 0.000 0.898 299 Q HN 0.627 nan 8.270 nan 0.000 0.430 300 T N -1.670 112.937 114.554 0.090 0.000 2.865 300 T HA 0.667 5.017 4.350 0.000 0.000 0.294 300 T C -1.752 173.072 174.700 0.207 0.000 1.119 300 T CA -0.795 61.402 62.100 0.162 0.000 1.007 300 T CB 0.640 69.593 68.868 0.143 0.000 1.225 300 T HN 0.011 nan 8.240 nan 0.000 0.515 301 L N 1.992 123.375 121.223 0.268 0.000 2.371 301 L HA 0.692 5.032 4.340 0.000 0.000 0.262 301 L C -1.116 175.957 176.870 0.338 0.000 1.006 301 L CA -0.659 54.359 54.840 0.297 0.000 0.818 301 L CB 1.950 44.182 42.059 0.289 0.000 1.354 301 L HN 0.686 nan 8.230 nan 0.000 0.415 302 F N 1.232 121.251 119.950 0.115 0.000 2.482 302 F HA 0.837 5.364 4.527 0.000 0.000 0.331 302 F C -0.269 175.552 175.800 0.036 0.000 1.115 302 F CA -0.465 57.588 58.000 0.087 0.000 0.955 302 F CB 1.409 40.448 39.000 0.065 0.000 1.136 302 F HN 0.548 nan 8.300 nan 0.000 0.452 303 A N 3.714 126.657 122.820 0.206 0.000 2.401 303 A HA 0.854 5.174 4.320 0.000 0.000 0.310 303 A C -0.786 176.716 177.584 -0.137 0.000 1.075 303 A CA -0.450 51.588 52.037 0.002 0.000 0.746 303 A CB 1.383 20.318 19.000 -0.108 0.000 1.277 303 A HN 0.998 nan 8.150 nan 0.000 0.425 304 G N -0.178 108.407 108.800 -0.359 0.000 2.524 304 G HA2 0.642 4.602 3.960 0.000 0.000 0.310 304 G HA3 0.642 4.602 3.960 0.000 0.000 0.310 304 G C -1.577 172.921 174.900 -0.669 0.000 1.279 304 G CA -0.345 44.589 45.100 -0.277 0.000 0.974 304 G HN 0.518 nan 8.290 nan 0.000 0.484 305 Y N -0.682 119.630 120.300 0.020 0.000 2.609 305 Y HA 0.458 5.009 4.550 0.000 0.000 0.342 305 Y C 1.524 177.457 175.900 0.056 0.000 1.058 305 Y CA -0.644 57.478 58.100 0.036 0.000 1.055 305 Y CB 2.347 40.813 38.460 0.010 0.000 1.292 305 Y HN 0.518 nan 8.280 nan 0.000 0.476 306 T N -0.158 114.564 114.554 0.280 0.000 2.904 306 T HA -0.122 4.228 4.350 0.000 0.000 0.267 306 T C 1.081 175.928 174.700 0.245 0.000 1.059 306 T CA 1.983 64.256 62.100 0.288 0.000 1.137 306 T CB -0.407 68.621 68.868 0.267 0.000 0.879 306 T HN 0.801 nan 8.240 nan 0.000 0.467 307 D N 0.800 121.315 120.400 0.191 0.000 2.384 307 D HA -0.076 4.564 4.640 0.000 0.000 0.222 307 D C 0.462 176.749 176.300 -0.022 0.000 0.976 307 D CA 0.462 54.511 54.000 0.081 0.000 0.915 307 D CB -0.578 40.250 40.800 0.046 0.000 0.896 307 D HN 0.354 nan 8.370 nan 0.000 0.523 308 N N -1.821 116.864 118.700 -0.025 0.000 2.926 308 N HA -0.122 4.619 4.740 0.000 0.000 0.249 308 N C -1.192 174.297 175.510 -0.035 0.000 1.100 308 N CA 0.924 53.924 53.050 -0.083 0.000 0.777 308 N CB -1.760 36.604 38.487 -0.205 0.000 1.112 308 N HN 0.289 nan 8.380 nan 0.000 0.552 309 V N 0.020 119.942 119.914 0.014 0.000 3.001 309 V HA 0.699 4.819 4.120 0.000 0.000 0.314 309 V C 0.477 176.601 176.094 0.051 0.000 1.099 309 V CA -0.817 61.473 62.300 -0.018 0.000 0.989 309 V CB 2.933 34.719 31.823 -0.062 0.000 1.040 309 V HN 0.107 nan 8.190 nan 0.000 0.434 310 I N 1.827 122.362 120.570 -0.059 0.000 2.730 310 I HA 0.642 4.812 4.170 0.000 0.000 0.298 310 I C -0.600 175.404 176.117 -0.187 0.000 1.089 310 I CA -0.680 60.522 61.300 -0.163 0.000 1.041 310 I CB 2.489 40.227 38.000 -0.436 0.000 1.235 310 I HN 0.539 nan 8.210 nan 0.000 0.423 311 R N 4.053 124.477 120.500 -0.127 0.000 2.725 311 R HA 0.707 5.047 4.340 0.000 0.000 0.277 311 R C -1.678 174.600 176.300 -0.037 0.000 0.987 311 R CA -0.919 55.167 56.100 -0.022 0.000 0.901 311 R CB 2.774 33.274 30.300 0.332 0.000 1.207 311 R HN 0.239 nan 8.270 nan 0.000 0.463 312 V N 2.049 121.958 119.914 -0.009 0.000 2.357 312 V HA 0.418 4.538 4.120 0.000 0.000 0.284 312 V C -1.160 175.079 176.094 0.241 0.000 1.018 312 V CA -0.771 61.575 62.300 0.077 0.000 0.841 312 V CB 0.933 32.765 31.823 0.015 0.000 0.991 312 V HN 0.616 nan 8.190 nan 0.000 0.437 313 W N 3.296 124.609 121.300 0.021 0.000 2.587 313 W HA 0.760 5.420 4.660 0.000 0.000 0.324 313 W C -0.008 176.550 176.519 0.066 0.000 1.040 313 W CA -0.488 56.877 57.345 0.033 0.000 1.222 313 W CB 1.463 30.944 29.460 0.034 0.000 1.381 313 W HN 0.538 nan 8.180 nan 0.000 0.483 314 Q N 1.322 121.279 119.800 0.263 0.000 2.484 314 Q HA 0.812 5.152 4.340 0.000 0.000 0.285 314 Q C -1.756 174.340 176.000 0.159 0.000 1.097 314 Q CA -0.811 55.104 55.803 0.185 0.000 0.802 314 Q CB 2.739 31.550 28.738 0.121 0.000 1.444 314 Q HN 0.317 nan 8.270 nan 0.000 0.429 315 V N 2.212 122.211 119.914 0.142 0.000 2.656 315 V HA 0.474 4.595 4.120 0.000 0.000 0.307 315 V C -0.705 175.447 176.094 0.096 0.000 1.051 315 V CA -0.720 61.651 62.300 0.119 0.000 0.893 315 V CB 1.687 33.596 31.823 0.143 0.000 0.999 315 V HN 0.903 nan 8.190 nan 0.000 0.426 316 M N 4.600 124.243 119.600 0.071 0.000 2.131 316 M HA 0.670 5.150 4.480 0.000 0.000 0.345 316 M C -0.518 175.816 176.300 0.056 0.000 1.060 316 M CA 0.520 55.854 55.300 0.057 0.000 1.011 316 M CB 0.460 33.083 32.600 0.039 0.000 1.328 316 M HN 1.027 nan 8.290 nan 0.000 0.396 317 T N 1.617 116.211 114.554 0.066 0.000 2.630 317 T HA 0.539 4.889 4.350 0.000 0.000 0.283 317 T C -1.083 173.668 174.700 0.085 0.000 1.906 317 T CA 0.136 62.275 62.100 0.064 0.000 0.971 317 T CB 0.083 68.989 68.868 0.063 0.000 2.057 317 T HN 0.618 nan 8.240 nan 0.000 0.492 318 A N 1.046 123.917 122.820 0.085 0.000 1.757 318 A HA 0.466 4.787 4.320 0.000 0.000 0.205 318 A C 0.724 178.377 177.584 0.116 0.000 1.791 318 A CA 0.026 52.125 52.037 0.102 0.000 1.282 318 A CB -0.054 18.992 19.000 0.076 0.000 1.297 318 A HN 0.698 nan 8.150 nan 0.000 0.422 319 N N 0.000 118.749 118.700 0.082 0.000 1.763 319 N HA 0.000 4.740 4.740 0.000 0.000 0.220 319 N CA 0.000 53.090 53.050 0.066 0.000 0.885 319 N CB 0.000 38.509 38.487 0.036 0.000 1.341 319 N HN 0.000 nan 8.380 nan 0.000 0.667