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 3g1q_1_D DATA FIRST_RESID 29 DATA SEQUENCE GKLPPVYPVT VPILGHIIQF GKSPLGFMQE CKRQLKSGIF TINIVGKRVT DATA SEQUENCE IVGDPHEHSR FFLPRNEVLS PREVYSFMVP VFGEGVAYAA PYPRMREQLN DATA SEQUENCE FLAEELTIAK FQNFVPAIQH EVRKFMAANW DKDEGEINLL EDCSTMIINT DATA SEQUENCE ACQCLFGEDL RKRLDARRFA QLLAKMESSL IPAAVFLPIL LKLPLPQSAR DATA SEQUENCE CHEARTELQK ILSEIIIARK EEEVNKDSST SDLLSGLLSA VYRDGTPMSL DATA SEQUENCE HEVCGMIVAA MFAGQHTSSI TTTWSMLHLM HPANVKHLEA LRKEIEEFPA DATA SEQUENCE QLNYNNVMDE MPFAERCARE SIRRDPPLLM LMRKVMADVK VGSYVVPKGD DATA SEQUENCE IIACSPLLSH HDEEAFPEPR RWDPERDEKV EGAFIGFGAG VHKCIGQKFG DATA SEQUENCE LLQVKTILAT AFRSYDFQLL RDEVPDPDYH TMVVGPTASQ CRVKYIRR 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 29 G C 0.000 174.941 174.900 0.068 0.000 0.946 29 G CA 0.000 45.129 45.100 0.048 0.000 0.502 30 K N 1.167 121.622 120.400 0.091 0.000 2.267 30 K HA 0.531 4.854 4.320 0.005 0.000 0.282 30 K C 0.134 176.871 176.600 0.230 0.000 1.078 30 K CA -0.526 55.852 56.287 0.151 0.000 0.903 30 K CB 0.384 32.969 32.500 0.141 0.000 1.111 30 K HN 0.374 nan 8.250 nan 0.000 0.475 31 L N 5.897 127.217 121.223 0.162 0.000 2.418 31 L HA 0.328 4.671 4.340 0.005 0.000 0.265 31 L C -1.930 174.930 176.870 -0.017 0.000 1.143 31 L CA -2.262 52.631 54.840 0.088 0.000 0.809 31 L CB 0.755 42.836 42.059 0.037 0.000 1.124 31 L HN 0.529 nan 8.230 nan 0.000 0.456 32 P HA 0.048 nan 4.420 nan 0.000 0.268 32 P C -2.420 174.708 177.300 -0.287 0.000 1.208 32 P CA -0.768 61.861 63.100 -0.785 0.000 0.777 32 P CB -0.219 31.163 31.700 -0.530 0.000 0.875 33 P HA -0.017 nan 4.420 nan 0.000 0.266 33 P C -0.706 176.622 177.300 0.048 0.000 1.195 33 P CA 0.465 63.554 63.100 -0.020 0.000 0.768 33 P CB 0.349 32.063 31.700 0.022 0.000 0.838 34 V N 4.840 124.794 119.914 0.067 0.000 2.394 34 V HA 0.127 4.250 4.120 0.005 0.000 0.282 34 V C 0.074 176.263 176.094 0.158 0.000 1.031 34 V CA -0.629 61.743 62.300 0.119 0.000 0.881 34 V CB 0.568 32.439 31.823 0.079 0.000 0.982 34 V HN 0.438 nan 8.190 nan 0.000 0.451 35 Y N 8.049 128.407 120.300 0.096 0.000 2.359 35 Y HA 0.360 4.913 4.550 0.005 0.000 0.330 35 Y C -1.974 174.031 175.900 0.175 0.000 1.143 35 Y CA -2.025 56.106 58.100 0.052 0.000 1.318 35 Y CB 1.067 39.484 38.460 -0.071 0.000 1.234 35 Y HN 0.499 nan 8.280 nan 0.000 0.522 36 P HA 0.074 nan 4.420 nan 0.000 0.269 36 P C -1.293 176.047 177.300 0.067 0.000 1.209 36 P CA -0.035 62.961 63.100 -0.173 0.000 0.776 36 P CB 0.662 32.179 31.700 -0.305 0.000 0.876 37 V N 2.908 122.850 119.914 0.046 0.000 2.398 37 V HA 0.173 4.296 4.120 0.005 0.000 0.286 37 V C 0.983 177.076 176.094 -0.003 0.000 1.026 37 V CA 0.102 62.399 62.300 -0.005 0.000 0.868 37 V CB 1.176 32.936 31.823 -0.105 0.000 0.982 37 V HN 0.614 nan 8.190 nan 0.000 0.443 38 T N 2.909 117.481 114.554 0.029 0.000 3.042 38 T HA 0.133 4.485 4.350 0.005 0.000 0.245 38 T C 0.442 175.140 174.700 -0.004 0.000 1.029 38 T CA 0.362 62.474 62.100 0.020 0.000 1.120 38 T CB 0.436 69.339 68.868 0.059 0.000 0.917 38 T HN 0.348 nan 8.240 nan 0.000 0.467 39 V N 3.644 123.545 119.914 -0.021 0.000 2.357 39 V HA 0.262 4.385 4.120 0.005 0.000 0.284 39 V C -1.698 174.361 176.094 -0.059 0.000 1.018 39 V CA -1.803 60.477 62.300 -0.033 0.000 0.841 39 V CB 1.581 33.388 31.823 -0.027 0.000 0.991 39 V HN 0.101 nan 8.190 nan 0.000 0.437 40 P HA -0.107 nan 4.420 nan 0.000 0.208 40 P C 1.487 178.750 177.300 -0.063 0.000 1.189 40 P CA 1.474 64.545 63.100 -0.049 0.000 0.931 40 P CB 0.249 31.929 31.700 -0.033 0.000 0.783 41 I N -2.299 118.239 120.570 -0.054 0.000 2.716 41 I HA -0.083 4.090 4.170 0.005 0.000 0.259 41 I C 2.201 178.273 176.117 -0.074 0.000 1.172 41 I CA 0.838 62.105 61.300 -0.054 0.000 1.478 41 I CB -0.540 37.438 38.000 -0.037 0.000 1.104 41 I HN -0.132 nan 8.210 nan 0.000 0.439 42 L N 0.342 121.515 121.223 -0.084 0.000 2.127 42 L HA 0.221 4.564 4.340 0.005 0.000 0.203 42 L C 1.794 178.570 176.870 -0.157 0.000 1.080 42 L CA 0.809 55.586 54.840 -0.104 0.000 0.768 42 L CB -0.954 41.055 42.059 -0.083 0.000 0.924 42 L HN 0.479 nan 8.230 nan 0.000 0.444 43 G N 0.098 108.787 108.800 -0.185 0.000 2.536 43 G HA2 -0.333 3.629 3.960 0.005 0.000 0.280 43 G HA3 -0.333 3.629 3.960 0.005 0.000 0.280 43 G C 0.394 175.105 174.900 -0.315 0.000 1.152 43 G CA 0.340 45.236 45.100 -0.340 0.000 0.970 43 G HN 0.343 nan 8.290 nan 0.000 0.549 44 H N 1.091 120.112 119.070 -0.081 0.000 2.586 44 H HA 0.245 4.804 4.556 0.005 0.000 0.273 44 H C 2.697 177.837 175.328 -0.313 0.000 0.997 44 H CA 0.805 56.746 56.048 -0.178 0.000 1.177 44 H CB -0.186 29.525 29.762 -0.085 0.000 1.471 44 H HN 0.517 nan 8.280 nan 0.000 0.538 45 I N -0.095 120.375 120.570 -0.168 0.000 2.151 45 I HA -0.258 3.915 4.170 0.005 0.000 0.243 45 I C 2.314 178.356 176.117 -0.125 0.000 1.080 45 I CA 1.477 62.668 61.300 -0.183 0.000 1.339 45 I CB -0.673 37.212 38.000 -0.192 0.000 1.039 45 I HN 0.041 nan 8.210 nan 0.000 0.409 46 I N 0.572 121.071 120.570 -0.120 0.000 2.127 46 I HA -0.315 3.858 4.170 0.005 0.000 0.241 46 I C 2.879 178.907 176.117 -0.149 0.000 1.075 46 I CA 1.773 63.011 61.300 -0.103 0.000 1.334 46 I CB -0.611 37.350 38.000 -0.066 0.000 1.040 46 I HN 0.364 nan 8.210 nan 0.000 0.405 47 Q N 0.101 119.780 119.800 -0.201 0.000 2.061 47 Q HA -0.258 4.085 4.340 0.005 0.000 0.204 47 Q C 2.247 177.948 176.000 -0.499 0.000 0.984 47 Q CA 2.019 57.647 55.803 -0.292 0.000 0.846 47 Q CB -0.478 28.081 28.738 -0.299 0.000 0.902 47 Q HN 0.455 nan 8.270 nan 0.000 0.421 48 F N 1.442 120.863 119.950 -0.882 0.000 2.095 48 F HA -0.174 4.356 4.527 0.004 0.000 0.298 48 F C 2.171 177.752 175.800 -0.365 0.000 1.104 48 F CA 1.893 59.477 58.000 -0.694 0.000 1.232 48 F CB -0.701 37.961 39.000 -0.562 0.000 0.987 48 F HN 0.060 nan 8.300 nan 0.000 0.475 49 G N 0.087 108.779 108.800 -0.179 0.000 2.476 49 G HA2 -0.313 3.649 3.960 0.005 0.000 0.218 49 G HA3 -0.313 3.649 3.960 0.005 0.000 0.218 49 G C 1.723 176.400 174.900 -0.371 0.000 1.164 49 G CA 1.162 46.128 45.100 -0.224 0.000 0.768 49 G HN 0.354 nan 8.290 nan 0.000 0.560 50 K N 0.108 120.342 120.400 -0.277 0.000 1.978 50 K HA -0.035 4.288 4.320 0.005 0.000 0.214 50 K C 1.238 177.723 176.600 -0.193 0.000 1.049 50 K CA 1.452 57.628 56.287 -0.185 0.000 0.939 50 K CB -0.143 32.305 32.500 -0.088 0.000 0.721 50 K HN 0.384 nan 8.250 nan 0.000 0.441 51 S N -0.035 115.516 115.700 -0.248 0.000 2.524 51 S HA 0.300 4.773 4.470 0.005 0.000 0.227 51 S C -2.549 171.771 174.600 -0.467 0.000 1.304 51 S CA -1.487 56.539 58.200 -0.290 0.000 1.185 51 S CB 1.528 64.656 63.200 -0.119 0.000 1.104 51 S HN -0.163 nan 8.310 nan 0.000 0.475 52 P HA -0.151 nan 4.420 nan 0.000 0.214 52 P C 1.656 178.611 177.300 -0.575 0.000 1.163 52 P CA 0.598 63.045 63.100 -1.089 0.000 0.889 52 P CB 0.098 31.054 31.700 -1.240 0.000 0.790 53 L N -0.204 120.678 121.223 -0.569 0.000 1.994 53 L HA -0.051 4.292 4.340 0.005 0.000 0.208 53 L C 2.363 179.102 176.870 -0.219 0.000 1.071 53 L CA 2.575 57.205 54.840 -0.349 0.000 0.745 53 L CB -1.775 40.056 42.059 -0.380 0.000 0.892 53 L HN -0.012 nan 8.230 nan 0.000 0.431 54 G N -1.418 107.267 108.800 -0.191 0.000 2.418 54 G HA2 -0.359 3.604 3.960 0.005 0.000 0.217 54 G HA3 -0.359 3.604 3.960 0.005 0.000 0.217 54 G C 1.603 176.434 174.900 -0.114 0.000 1.158 54 G CA 0.903 45.931 45.100 -0.121 0.000 0.771 54 G HN 0.474 nan 8.290 nan 0.000 0.545 55 F N 1.182 120.991 119.950 -0.235 0.000 2.075 55 F HA -0.014 4.516 4.527 0.005 0.000 0.297 55 F C 2.782 178.442 175.800 -0.232 0.000 1.113 55 F CA 1.843 59.707 58.000 -0.226 0.000 1.218 55 F CB -0.126 38.750 39.000 -0.206 0.000 0.984 55 F HN 0.074 nan 8.300 nan 0.000 0.472 56 M N -0.211 119.292 119.600 -0.161 0.000 2.175 56 M HA -0.219 4.264 4.480 0.005 0.000 0.264 56 M C 2.242 178.393 176.300 -0.247 0.000 1.063 56 M CA 1.616 56.841 55.300 -0.124 0.000 1.119 56 M CB -0.605 32.103 32.600 0.180 0.000 1.377 56 M HN 0.258 nan 8.290 nan 0.000 0.415 57 Q N 0.107 119.787 119.800 -0.199 0.000 2.050 57 Q HA -0.244 4.099 4.340 0.005 0.000 0.202 57 Q C 2.008 177.834 176.000 -0.290 0.000 0.980 57 Q CA 1.694 57.389 55.803 -0.180 0.000 0.840 57 Q CB -0.135 28.533 28.738 -0.116 0.000 0.898 57 Q HN 0.348 nan 8.270 nan 0.000 0.424 58 E N 0.251 120.244 120.200 -0.346 0.000 2.070 58 E HA -0.200 4.153 4.350 0.005 0.000 0.197 58 E C 1.894 178.153 176.600 -0.568 0.000 1.004 58 E CA 1.660 57.833 56.400 -0.377 0.000 0.805 58 E CB -0.408 29.095 29.700 -0.327 0.000 0.744 58 E HN 0.367 nan 8.360 nan 0.000 0.451 59 C N 0.617 119.324 119.300 -0.989 0.000 2.413 59 C HA -0.131 4.332 4.460 0.005 0.000 0.276 59 C C 2.614 177.000 174.990 -1.006 0.000 1.248 59 C CA 1.418 59.664 59.018 -1.286 0.000 1.742 59 C CB -0.971 25.659 27.740 -1.850 0.000 2.017 59 C HN 0.585 nan 8.230 nan 0.000 0.481 60 K N 0.554 120.422 120.400 -0.886 0.000 2.217 60 K HA -0.069 4.254 4.320 0.005 0.000 0.202 60 K C 2.101 178.547 176.600 -0.256 0.000 1.051 60 K CA 1.059 57.028 56.287 -0.530 0.000 0.952 60 K CB -0.164 32.205 32.500 -0.218 0.000 0.736 60 K HN 0.419 nan 8.250 nan 0.000 0.453 61 R N 0.695 121.058 120.500 -0.230 0.000 2.070 61 R HA -0.043 4.300 4.340 0.005 0.000 0.227 61 R C 2.593 178.824 176.300 -0.115 0.000 1.147 61 R CA 2.073 58.094 56.100 -0.132 0.000 0.924 61 R CB -0.415 29.816 30.300 -0.116 0.000 0.827 61 R HN 0.274 nan 8.270 nan 0.000 0.431 62 Q N 0.375 120.101 119.800 -0.123 0.000 2.133 62 Q HA -0.210 4.133 4.340 0.005 0.000 0.208 62 Q C 2.032 178.002 176.000 -0.050 0.000 0.991 62 Q CA 1.540 57.309 55.803 -0.057 0.000 0.867 62 Q CB -0.167 28.584 28.738 0.021 0.000 0.911 62 Q HN 0.368 nan 8.270 nan 0.000 0.417 63 L N -0.177 120.988 121.223 -0.095 0.000 2.509 63 L HA 0.033 4.375 4.340 0.005 0.000 0.222 63 L C 0.111 176.967 176.870 -0.024 0.000 1.123 63 L CA 0.076 54.885 54.840 -0.052 0.000 0.856 63 L CB 0.125 42.139 42.059 -0.075 0.000 0.985 63 L HN 0.113 nan 8.230 nan 0.000 0.456 64 K N 0.474 120.849 120.400 -0.042 0.000 3.244 64 K HA -0.169 4.154 4.320 0.005 0.000 0.270 64 K C -0.183 176.444 176.600 0.045 0.000 1.016 64 K CA 0.415 56.700 56.287 -0.002 0.000 0.754 64 K CB -1.391 31.115 32.500 0.010 0.000 1.326 64 K HN 0.234 nan 8.250 nan 0.000 0.465 65 S N -1.760 113.970 115.700 0.050 0.000 2.543 65 S HA 0.527 5.000 4.470 0.005 0.000 0.273 65 S C 0.800 175.515 174.600 0.192 0.000 1.152 65 S CA -0.185 58.102 58.200 0.144 0.000 0.910 65 S CB 1.697 65.006 63.200 0.183 0.000 1.105 65 S HN 0.371 nan 8.310 nan 0.000 0.465 66 G N 2.607 111.536 108.800 0.215 0.000 2.813 66 G HA2 0.249 4.211 3.960 0.005 0.000 0.209 66 G HA3 0.249 4.211 3.960 0.005 0.000 0.209 66 G C 0.145 175.199 174.900 0.257 0.000 1.150 66 G CA 0.231 45.477 45.100 0.242 0.000 0.785 66 G HN 0.630 nan 8.290 nan 0.000 0.535 67 I N 1.171 121.886 120.570 0.240 0.000 2.382 67 I HA 0.520 4.693 4.170 0.005 0.000 0.286 67 I C -0.843 175.311 176.117 0.062 0.000 1.002 67 I CA -1.043 60.309 61.300 0.088 0.000 1.135 67 I CB 1.323 39.415 38.000 0.153 0.000 1.288 67 I HN 0.122 nan 8.210 nan 0.000 0.448 68 F N 2.359 122.242 119.950 -0.112 0.000 2.686 68 F HA 0.748 5.278 4.527 0.005 0.000 0.311 68 F C -1.020 174.729 175.800 -0.085 0.000 1.128 68 F CA -0.809 57.114 58.000 -0.128 0.000 0.946 68 F CB 1.529 40.472 39.000 -0.096 0.000 1.336 68 F HN 0.076 nan 8.300 nan 0.000 0.457 69 T N 3.398 118.042 114.554 0.149 0.000 2.792 69 T HA 0.689 5.041 4.350 0.005 0.000 0.280 69 T C -0.174 174.664 174.700 0.231 0.000 0.990 69 T CA -0.510 61.634 62.100 0.073 0.000 0.960 69 T CB 1.258 70.150 68.868 0.040 0.000 0.939 69 T HN 0.784 nan 8.240 nan 0.000 0.439 70 I N 0.394 121.082 120.570 0.196 0.000 3.217 70 I HA 0.720 4.893 4.170 0.005 0.000 0.308 70 I C -0.500 175.776 176.117 0.266 0.000 1.091 70 I CA -1.130 60.397 61.300 0.378 0.000 1.013 70 I CB 1.797 40.043 38.000 0.411 0.000 1.250 70 I HN 0.358 nan 8.210 nan 0.000 0.496 71 N N 2.446 121.349 118.700 0.340 0.000 2.399 71 N HA 0.396 5.139 4.740 0.005 0.000 0.280 71 N C -1.595 173.823 175.510 -0.154 0.000 1.008 71 N CA -0.439 52.609 53.050 -0.004 0.000 0.894 71 N CB 1.829 40.235 38.487 -0.135 0.000 1.273 71 N HN 0.514 nan 8.380 nan 0.000 0.486 72 I N 4.158 124.579 120.570 -0.248 0.000 2.405 72 I HA 0.191 4.364 4.170 0.005 0.000 0.280 72 I C 0.746 176.658 176.117 -0.342 0.000 1.027 72 I CA -0.638 60.379 61.300 -0.472 0.000 1.161 72 I CB 0.874 38.244 38.000 -1.050 0.000 1.300 72 I HN 0.288 nan 8.210 nan 0.000 0.463 73 V N 7.075 126.847 119.914 -0.237 0.000 5.726 73 V HA -0.303 3.820 4.120 0.005 0.000 0.260 73 V C 1.616 177.669 176.094 -0.068 0.000 0.657 73 V CA 1.512 63.737 62.300 -0.126 0.000 0.584 73 V CB -1.746 30.025 31.823 -0.086 0.000 0.241 73 V HN 1.241 nan 8.190 nan 0.000 0.652 74 G N -0.065 108.688 108.800 -0.079 0.000 2.234 74 G HA2 -0.290 3.673 3.960 0.005 0.000 0.260 74 G HA3 -0.290 3.673 3.960 0.005 0.000 0.260 74 G C 0.147 175.039 174.900 -0.013 0.000 0.987 74 G CA 0.548 45.623 45.100 -0.041 0.000 0.625 74 G HN 0.690 nan 8.290 nan 0.000 0.532 75 K N 0.905 121.306 120.400 0.001 0.000 2.156 75 K HA 0.500 4.823 4.320 0.005 0.000 0.271 75 K C 0.448 177.069 176.600 0.035 0.000 0.995 75 K CA -0.749 55.572 56.287 0.058 0.000 0.890 75 K CB 1.393 34.010 32.500 0.195 0.000 1.073 75 K HN 0.332 nan 8.250 nan 0.000 0.454 76 R N 1.036 121.562 120.500 0.043 0.000 2.347 76 R HA 0.248 4.591 4.340 0.005 0.000 0.304 76 R C -0.333 175.992 176.300 0.042 0.000 1.072 76 R CA -0.298 55.823 56.100 0.035 0.000 0.980 76 R CB 0.589 30.906 30.300 0.029 0.000 0.986 76 R HN 0.223 nan 8.270 nan 0.000 0.448 77 V N 3.123 123.046 119.914 0.016 0.000 2.443 77 V HA 0.201 4.324 4.120 0.005 0.000 0.293 77 V C -0.207 175.845 176.094 -0.069 0.000 1.021 77 V CA -0.733 61.561 62.300 -0.011 0.000 0.848 77 V CB 2.005 33.799 31.823 -0.049 0.000 0.998 77 V HN 0.763 nan 8.190 nan 0.000 0.424 78 T N 6.621 121.124 114.554 -0.084 0.000 2.733 78 T HA 0.585 4.938 4.350 0.005 0.000 0.294 78 T C -0.022 174.535 174.700 -0.239 0.000 0.956 78 T CA -0.006 62.001 62.100 -0.155 0.000 0.987 78 T CB 0.433 69.246 68.868 -0.091 0.000 0.920 78 T HN 0.375 nan 8.240 nan 0.000 0.470 79 I N 3.070 123.362 120.570 -0.464 0.000 2.365 79 I HA 0.222 4.394 4.170 0.005 0.000 0.291 79 I C 0.203 176.073 176.117 -0.411 0.000 1.004 79 I CA -0.724 60.267 61.300 -0.516 0.000 1.311 79 I CB 1.381 38.911 38.000 -0.783 0.000 1.401 79 I HN 0.285 nan 8.210 nan 0.000 0.491 80 V N 6.428 126.200 119.914 -0.236 0.000 2.222 80 V HA 0.178 4.301 4.120 0.005 0.000 0.253 80 V C 1.196 177.273 176.094 -0.027 0.000 1.210 80 V CA -0.060 62.190 62.300 -0.083 0.000 1.079 80 V CB 0.311 32.130 31.823 -0.007 0.000 1.265 80 V HN 1.026 nan 8.190 nan 0.000 0.494 81 G N 2.152 110.943 108.800 -0.015 0.000 3.371 81 G HA2 0.075 4.038 3.960 0.005 0.000 0.248 81 G HA3 0.075 4.038 3.960 0.005 0.000 0.248 81 G C 0.105 175.081 174.900 0.128 0.000 1.161 81 G CA -0.093 45.057 45.100 0.084 0.000 0.796 81 G HN 0.599 nan 8.290 nan 0.000 0.539 82 D N -0.174 120.289 120.400 0.104 0.000 2.425 82 D HA 0.376 5.018 4.640 0.005 0.000 0.240 82 D C -1.695 174.550 176.300 -0.092 0.000 1.080 82 D CA -2.363 51.679 54.000 0.069 0.000 0.836 82 D CB 2.412 43.288 40.800 0.127 0.000 1.125 82 D HN -0.133 nan 8.370 nan 0.000 0.525 83 P HA -0.122 nan 4.420 nan 0.000 0.222 83 P C 0.946 177.887 177.300 -0.600 0.000 1.147 83 P CA 0.939 63.551 63.100 -0.813 0.000 0.790 83 P CB 0.117 31.523 31.700 -0.491 0.000 0.780 84 H N -0.609 118.358 119.070 -0.171 0.000 2.491 84 H HA 0.014 4.572 4.556 0.005 0.000 0.290 84 H C 0.980 176.304 175.328 -0.008 0.000 1.050 84 H CA 0.980 56.990 56.048 -0.063 0.000 1.309 84 H CB 0.004 29.750 29.762 -0.026 0.000 1.392 84 H HN 0.226 nan 8.280 nan 0.000 0.554 85 E N 0.060 120.318 120.200 0.096 0.000 2.451 85 E HA 0.026 4.379 4.350 0.005 0.000 0.194 85 E C 1.248 178.000 176.600 0.254 0.000 1.027 85 E CA -0.100 56.393 56.400 0.155 0.000 0.914 85 E CB -0.139 29.653 29.700 0.153 0.000 1.054 85 E HN 0.672 nan 8.360 nan 0.000 0.461 86 H N 0.653 119.847 119.070 0.206 0.000 2.353 86 H HA -0.137 4.422 4.556 0.005 0.000 0.298 86 H C 2.277 177.860 175.328 0.425 0.000 1.103 86 H CA 1.604 57.856 56.048 0.341 0.000 1.293 86 H CB 0.323 30.302 29.762 0.360 0.000 1.372 86 H HN 0.168 nan 8.280 nan 0.000 0.501 87 S N 0.953 116.904 115.700 0.419 0.000 2.440 87 S HA -0.130 4.343 4.470 0.005 0.000 0.238 87 S C 1.832 176.585 174.600 0.254 0.000 1.010 87 S CA 0.760 59.154 58.200 0.323 0.000 0.972 87 S CB -0.065 63.260 63.200 0.208 0.000 0.774 87 S HN 0.329 nan 8.310 nan 0.000 0.501 88 R N -0.174 120.464 120.500 0.230 0.000 2.307 88 R HA 0.256 4.599 4.340 0.005 0.000 0.199 88 R C 1.459 177.839 176.300 0.134 0.000 1.000 88 R CA 0.476 56.670 56.100 0.156 0.000 1.023 88 R CB -0.877 29.510 30.300 0.145 0.000 0.908 88 R HN 0.656 nan 8.270 nan 0.000 0.473 89 F N -0.744 119.198 119.950 -0.013 0.000 2.419 89 F HA 0.153 4.682 4.527 0.004 0.000 0.283 89 F C 1.441 177.081 175.800 -0.266 0.000 1.044 89 F CA 0.412 58.278 58.000 -0.225 0.000 1.376 89 F CB 0.011 38.736 39.000 -0.458 0.000 1.131 89 F HN -0.217 nan 8.300 nan 0.000 0.585 90 F N 0.382 120.443 119.950 0.185 0.000 2.416 90 F HA 0.067 4.596 4.527 0.005 0.000 0.296 90 F C 1.818 177.624 175.800 0.010 0.000 1.099 90 F CA 0.808 58.873 58.000 0.107 0.000 1.427 90 F CB -0.216 38.906 39.000 0.203 0.000 1.079 90 F HN -0.067 nan 8.300 nan 0.000 0.536 91 L N -0.884 120.436 121.223 0.161 0.000 2.253 91 L HA 0.122 4.465 4.340 0.005 0.000 0.205 91 L C -1.451 175.421 176.870 0.003 0.000 1.078 91 L CA -0.282 54.608 54.840 0.083 0.000 0.805 91 L CB -1.651 40.467 42.059 0.098 0.000 0.963 91 L HN -0.090 nan 8.230 nan 0.000 0.459 92 P HA -0.029 nan 4.420 nan 0.000 0.266 92 P C -0.428 176.817 177.300 -0.090 0.000 1.193 92 P CA 0.061 63.126 63.100 -0.059 0.000 0.770 92 P CB 0.306 31.959 31.700 -0.079 0.000 0.836 93 R N 2.331 122.780 120.500 -0.086 0.000 2.774 93 R HA 0.168 4.511 4.340 0.005 0.000 0.269 93 R C 0.787 176.979 176.300 -0.179 0.000 1.068 93 R CA -0.416 55.613 56.100 -0.118 0.000 1.180 93 R CB 0.053 30.300 30.300 -0.087 0.000 1.077 93 R HN 0.306 nan 8.270 nan 0.000 0.513 94 N N 1.482 120.013 118.700 -0.281 0.000 2.061 94 N HA -0.208 4.535 4.740 0.005 0.000 0.193 94 N C 1.216 176.395 175.510 -0.551 0.000 1.030 94 N CA 1.927 54.660 53.050 -0.528 0.000 0.856 94 N CB -0.314 37.595 38.487 -0.963 0.000 1.023 94 N HN 0.607 nan 8.380 nan 0.000 0.424 95 E N 0.222 120.215 120.200 -0.346 0.000 2.233 95 E HA -0.121 4.232 4.350 0.005 0.000 0.199 95 E C 1.958 178.552 176.600 -0.011 0.000 1.004 95 E CA 0.728 57.119 56.400 -0.016 0.000 0.819 95 E CB -0.066 29.671 29.700 0.062 0.000 0.738 95 E HN 0.210 nan 8.360 nan 0.000 0.478 96 V N -0.297 119.577 119.914 -0.065 0.000 2.403 96 V HA 0.020 4.143 4.120 0.005 0.000 0.239 96 V C 0.946 177.000 176.094 -0.068 0.000 1.041 96 V CA 0.697 62.969 62.300 -0.047 0.000 1.051 96 V CB -0.088 31.706 31.823 -0.049 0.000 0.704 96 V HN 0.114 nan 8.190 nan 0.000 0.472 97 L N 1.344 122.494 121.223 -0.122 0.000 2.301 97 L HA 0.456 4.799 4.340 0.005 0.000 0.278 97 L C -0.151 176.622 176.870 -0.162 0.000 1.022 97 L CA 0.125 54.870 54.840 -0.159 0.000 0.854 97 L CB 1.455 43.357 42.059 -0.262 0.000 1.226 97 L HN 0.164 nan 8.230 nan 0.000 0.429 98 S N 4.421 120.063 115.700 -0.097 0.000 2.525 98 S HA 0.481 4.954 4.470 0.005 0.000 0.278 98 S C -1.583 173.005 174.600 -0.019 0.000 1.234 98 S CA -1.298 56.876 58.200 -0.044 0.000 1.058 98 S CB 1.289 64.554 63.200 0.108 0.000 0.983 98 S HN 0.431 nan 8.310 nan 0.000 0.495 99 P HA 0.129 nan 4.420 nan 0.000 0.257 99 P C 1.087 178.466 177.300 0.131 0.000 1.241 99 P CA -0.032 63.062 63.100 -0.010 0.000 0.816 99 P CB 0.174 31.731 31.700 -0.238 0.000 1.150 100 R N 1.475 122.106 120.500 0.219 0.000 2.073 100 R HA -0.146 4.197 4.340 0.005 0.000 0.234 100 R C 1.760 178.147 176.300 0.146 0.000 1.134 100 R CA 1.851 58.096 56.100 0.242 0.000 0.952 100 R CB -0.313 30.123 30.300 0.227 0.000 0.850 100 R HN -0.010 nan 8.270 nan 0.000 0.433 101 E N 0.016 120.261 120.200 0.074 0.000 2.208 101 E HA -0.121 4.232 4.350 0.005 0.000 0.193 101 E C 1.831 178.404 176.600 -0.044 0.000 0.988 101 E CA 1.264 57.670 56.400 0.010 0.000 0.828 101 E CB 0.006 29.693 29.700 -0.022 0.000 0.763 101 E HN 0.426 nan 8.360 nan 0.000 0.478 102 V N -1.981 117.885 119.914 -0.080 0.000 3.041 102 V HA -0.078 4.044 4.120 0.005 0.000 0.260 102 V C 1.138 177.098 176.094 -0.223 0.000 1.105 102 V CA 1.137 63.314 62.300 -0.205 0.000 1.125 102 V CB -0.627 31.028 31.823 -0.280 0.000 0.730 102 V HN 0.204 nan 8.190 nan 0.000 0.479 103 Y N 1.363 121.632 120.300 -0.051 0.000 2.507 103 Y HA 0.251 4.804 4.550 0.005 0.000 0.254 103 Y C 2.557 178.379 175.900 -0.130 0.000 1.171 103 Y CA 0.422 58.445 58.100 -0.128 0.000 1.238 103 Y CB 0.360 38.686 38.460 -0.223 0.000 1.148 103 Y HN 0.390 nan 8.280 nan 0.000 0.525 104 S N 0.084 115.837 115.700 0.088 0.000 2.419 104 S HA -0.263 4.209 4.470 0.005 0.000 0.233 104 S C 1.789 176.389 174.600 -0.000 0.000 1.016 104 S CA 1.293 59.525 58.200 0.054 0.000 0.974 104 S CB -1.243 61.988 63.200 0.052 0.000 0.786 104 S HN 0.604 nan 8.310 nan 0.000 0.492 105 F N 0.649 120.546 119.950 -0.087 0.000 2.451 105 F HA 0.345 4.875 4.527 0.005 0.000 0.299 105 F C 1.934 177.638 175.800 -0.160 0.000 1.101 105 F CA 0.314 58.248 58.000 -0.109 0.000 1.436 105 F CB -0.582 38.349 39.000 -0.115 0.000 1.074 105 F HN 0.106 nan 8.300 nan 0.000 0.553 106 M N 0.271 119.297 119.600 -0.957 0.000 2.495 106 M HA 0.047 4.530 4.480 0.005 0.000 0.237 106 M C 1.658 177.537 176.300 -0.702 0.000 1.131 106 M CA -0.070 54.602 55.300 -1.047 0.000 1.032 106 M CB 0.158 31.840 32.600 -1.530 0.000 1.513 106 M HN 0.140 nan 8.290 nan 0.000 0.488 107 V N 1.379 121.109 119.914 -0.307 0.000 2.324 107 V HA -0.193 3.930 4.120 0.005 0.000 0.250 107 V C -0.608 175.433 176.094 -0.088 0.000 1.060 107 V CA 2.041 64.278 62.300 -0.105 0.000 1.042 107 V CB -1.719 30.103 31.823 -0.002 0.000 0.650 107 V HN 0.314 nan 8.190 nan 0.000 0.450 108 P HA -0.100 nan 4.420 nan 0.000 0.219 108 P C 1.733 178.992 177.300 -0.069 0.000 1.146 108 P CA 1.197 64.272 63.100 -0.041 0.000 0.808 108 P CB 0.080 31.758 31.700 -0.037 0.000 0.779 109 V N -2.164 117.620 119.914 -0.217 0.000 2.521 109 V HA -0.034 4.089 4.120 0.005 0.000 0.239 109 V C 1.981 178.036 176.094 -0.064 0.000 1.053 109 V CA 1.103 63.263 62.300 -0.234 0.000 1.073 109 V CB -0.877 30.575 31.823 -0.620 0.000 0.746 109 V HN 0.028 nan 8.190 nan 0.000 0.476 110 F N 0.820 120.669 119.950 -0.168 0.000 2.186 110 F HA 0.314 4.844 4.527 0.004 0.000 0.299 110 F C 1.375 177.083 175.800 -0.153 0.000 1.090 110 F CA 0.737 58.653 58.000 -0.141 0.000 1.307 110 F CB -0.037 38.887 39.000 -0.125 0.000 1.019 110 F HN 0.396 nan 8.300 nan 0.000 0.489 111 G N 0.979 109.828 108.800 0.081 0.000 2.640 111 G HA2 -0.130 3.833 3.960 0.005 0.000 0.686 111 G HA3 -0.130 3.833 3.960 0.005 0.000 0.686 111 G C -0.944 174.062 174.900 0.176 0.000 1.229 111 G CA -1.157 43.989 45.100 0.078 0.000 0.796 111 G HN 0.130 nan 8.290 nan 0.000 0.654 112 E N 0.255 120.617 120.200 0.269 0.000 2.529 112 E HA 0.338 4.691 4.350 0.005 0.000 0.259 112 E C 1.468 178.203 176.600 0.225 0.000 0.966 112 E CA 1.032 57.553 56.400 0.202 0.000 0.937 112 E CB 0.485 30.264 29.700 0.132 0.000 0.923 112 E HN 2.244 nan 8.360 nan 0.000 0.468 113 G N 2.030 110.906 108.800 0.126 0.000 2.212 113 G HA2 -0.299 3.664 3.960 0.005 0.000 0.267 113 G HA3 -0.299 3.664 3.960 0.005 0.000 0.267 113 G C 0.230 175.179 174.900 0.083 0.000 1.002 113 G CA 0.448 45.600 45.100 0.088 0.000 0.729 113 G HN 0.358 nan 8.290 nan 0.000 0.517 114 V N -0.512 119.451 119.914 0.081 0.000 2.612 114 V HA 0.797 4.919 4.120 0.005 0.000 0.301 114 V C 1.396 177.453 176.094 -0.062 0.000 1.046 114 V CA 0.336 62.637 62.300 0.002 0.000 0.946 114 V CB 0.882 32.671 31.823 -0.057 0.000 1.003 114 V HN 2.104 nan 8.190 nan 0.000 0.459 115 A N 3.675 126.384 122.820 -0.186 0.000 5.295 115 A HA -0.320 4.003 4.320 0.005 0.000 0.313 115 A C 1.086 178.476 177.584 -0.324 0.000 1.912 115 A CA 2.138 53.917 52.037 -0.430 0.000 0.714 115 A CB -1.986 16.523 19.000 -0.819 0.000 1.319 115 A HN 0.993 nan 8.150 nan 0.000 0.375 116 Y N 0.139 120.422 120.300 -0.029 0.000 2.497 116 Y HA 0.171 4.724 4.550 0.005 0.000 0.292 116 Y C 2.747 178.700 175.900 0.088 0.000 1.137 116 Y CA 1.370 59.496 58.100 0.042 0.000 1.285 116 Y CB -0.374 38.110 38.460 0.040 0.000 0.991 116 Y HN 0.735 nan 8.280 nan 0.000 0.556 117 A N 0.299 123.222 122.820 0.173 0.000 2.169 117 A HA 0.368 4.690 4.320 0.005 0.000 0.212 117 A C 1.529 179.139 177.584 0.043 0.000 1.153 117 A CA 0.463 52.570 52.037 0.116 0.000 0.756 117 A CB -0.658 18.410 19.000 0.114 0.000 0.813 117 A HN 0.250 nan 8.150 nan 0.000 0.471 118 A N 0.383 123.212 122.820 0.016 0.000 2.296 118 A HA 0.580 4.903 4.320 0.005 0.000 0.264 118 A C -2.515 175.030 177.584 -0.064 0.000 1.097 118 A CA -1.420 50.600 52.037 -0.028 0.000 0.811 118 A CB -0.310 18.663 19.000 -0.044 0.000 1.072 118 A HN 0.192 nan 8.150 nan 0.000 0.495 119 P HA 0.114 nan 4.420 nan 0.000 0.269 119 P C -0.024 177.222 177.300 -0.090 0.000 1.209 119 P CA 0.196 63.181 63.100 -0.192 0.000 0.776 119 P CB 0.115 31.726 31.700 -0.150 0.000 0.876 120 Y N 2.482 122.783 120.300 0.002 0.000 2.151 120 Y HA -0.220 4.333 4.550 0.004 0.000 0.284 120 Y C -0.448 175.440 175.900 -0.020 0.000 1.166 120 Y CA 1.140 59.246 58.100 0.011 0.000 1.163 120 Y CB -2.111 36.364 38.460 0.026 0.000 0.974 120 Y HN 0.473 nan 8.280 nan 0.000 0.511 121 P HA -0.108 nan 4.420 nan 0.000 0.220 121 P C 1.213 178.498 177.300 -0.024 0.000 1.152 121 P CA 1.296 64.414 63.100 0.031 0.000 0.812 121 P CB 0.044 31.750 31.700 0.010 0.000 0.792 122 R N 0.267 120.734 120.500 -0.056 0.000 2.066 122 R HA -0.038 4.305 4.340 0.005 0.000 0.232 122 R C 2.266 178.528 176.300 -0.064 0.000 1.131 122 R CA 1.548 57.578 56.100 -0.117 0.000 0.955 122 R CB -1.582 28.612 30.300 -0.176 0.000 0.851 122 R HN 0.069 nan 8.270 nan 0.000 0.432 123 M N -0.009 119.573 119.600 -0.030 0.000 2.073 123 M HA -0.262 4.221 4.480 0.005 0.000 0.258 123 M C 2.248 178.510 176.300 -0.063 0.000 1.070 123 M CA 2.363 57.639 55.300 -0.041 0.000 1.103 123 M CB -0.256 32.371 32.600 0.044 0.000 1.321 123 M HN 0.178 nan 8.290 nan 0.000 0.405 124 R N 0.370 120.853 120.500 -0.027 0.000 2.091 124 R HA -0.153 4.189 4.340 0.005 0.000 0.238 124 R C 1.834 178.043 176.300 -0.152 0.000 1.136 124 R CA 2.310 58.370 56.100 -0.068 0.000 0.959 124 R CB -0.410 29.860 30.300 -0.049 0.000 0.856 124 R HN 0.578 nan 8.270 nan 0.000 0.437 125 E N -0.033 120.065 120.200 -0.171 0.000 2.058 125 E HA -0.264 4.088 4.350 0.005 0.000 0.194 125 E C 2.182 178.430 176.600 -0.586 0.000 0.997 125 E CA 1.678 57.851 56.400 -0.378 0.000 0.801 125 E CB -0.085 29.512 29.700 -0.171 0.000 0.746 125 E HN 0.533 nan 8.360 nan 0.000 0.450 126 Q N 0.426 120.106 119.800 -0.199 0.000 2.050 126 Q HA -0.141 4.201 4.340 0.005 0.000 0.202 126 Q C 2.398 178.330 176.000 -0.113 0.000 0.980 126 Q CA 1.086 56.858 55.803 -0.050 0.000 0.840 126 Q CB -0.106 28.649 28.738 0.028 0.000 0.898 126 Q HN 0.271 nan 8.270 nan 0.000 0.424 127 L N 0.784 121.914 121.223 -0.155 0.000 2.079 127 L HA -0.226 4.117 4.340 0.005 0.000 0.210 127 L C 1.986 178.803 176.870 -0.089 0.000 1.081 127 L CA 0.741 55.509 54.840 -0.121 0.000 0.752 127 L CB -0.515 41.482 42.059 -0.103 0.000 0.896 127 L HN 0.264 nan 8.230 nan 0.000 0.433 128 N N 0.083 118.686 118.700 -0.161 0.000 2.104 128 N HA -0.184 4.559 4.740 0.005 0.000 0.190 128 N C 1.840 177.329 175.510 -0.035 0.000 1.024 128 N CA 1.552 54.517 53.050 -0.142 0.000 0.853 128 N CB -0.433 37.913 38.487 -0.236 0.000 1.008 128 N HN 0.323 nan 8.380 nan 0.000 0.424 129 F N 0.245 120.174 119.950 -0.035 0.000 2.146 129 F HA -0.127 4.403 4.527 0.005 0.000 0.298 129 F C 2.199 177.971 175.800 -0.046 0.000 1.096 129 F CA 0.002 57.970 58.000 -0.054 0.000 1.275 129 F CB -0.160 38.789 39.000 -0.085 0.000 1.008 129 F HN 0.031 nan 8.300 nan 0.000 0.480 130 L N 0.857 122.168 121.223 0.146 0.000 2.017 130 L HA -0.132 4.211 4.340 0.005 0.000 0.208 130 L C 2.467 179.368 176.870 0.053 0.000 1.073 130 L CA 1.937 56.816 54.840 0.065 0.000 0.745 130 L CB -1.179 40.889 42.059 0.015 0.000 0.894 130 L HN 0.041 nan 8.230 nan 0.000 0.432 131 A N -0.868 121.979 122.820 0.046 0.000 1.940 131 A HA -0.249 4.074 4.320 0.005 0.000 0.219 131 A C 2.159 179.772 177.584 0.049 0.000 1.176 131 A CA 1.878 53.942 52.037 0.045 0.000 0.631 131 A CB -0.665 18.351 19.000 0.027 0.000 0.814 131 A HN 0.619 nan 8.150 nan 0.000 0.446 132 E N -0.440 119.795 120.200 0.058 0.000 2.204 132 E HA -0.151 4.202 4.350 0.005 0.000 0.195 132 E C 1.683 178.307 176.600 0.039 0.000 0.990 132 E CA 0.998 57.428 56.400 0.049 0.000 0.821 132 E CB -0.020 29.727 29.700 0.079 0.000 0.750 132 E HN 0.539 nan 8.360 nan 0.000 0.477 133 E N 0.016 120.244 120.200 0.047 0.000 2.285 133 E HA -0.038 4.315 4.350 0.005 0.000 0.194 133 E C 1.612 178.255 176.600 0.072 0.000 0.997 133 E CA 0.560 56.982 56.400 0.038 0.000 0.845 133 E CB 0.290 30.002 29.700 0.019 0.000 0.782 133 E HN 0.332 nan 8.360 nan 0.000 0.491 134 L N 1.205 122.476 121.223 0.081 0.000 2.640 134 L HA 0.093 4.436 4.340 0.005 0.000 0.230 134 L C 0.923 177.969 176.870 0.292 0.000 1.123 134 L CA -0.096 54.833 54.840 0.149 0.000 0.900 134 L CB 0.100 42.209 42.059 0.085 0.000 1.146 134 L HN -0.025 nan 8.230 nan 0.000 0.484 135 T N -2.482 112.149 114.554 0.129 0.000 2.898 135 T HA 0.305 4.658 4.350 0.005 0.000 0.301 135 T C 1.600 176.135 174.700 -0.275 0.000 1.049 135 T CA -0.409 61.677 62.100 -0.023 0.000 1.095 135 T CB 1.229 70.054 68.868 -0.070 0.000 0.976 135 T HN 0.173 nan 8.240 nan 0.000 0.539 136 I N 1.033 121.186 120.570 -0.696 0.000 4.730 136 I HA -0.448 3.725 4.170 0.005 0.000 0.062 136 I C 2.567 178.301 176.117 -0.638 0.000 0.636 136 I CA 2.234 63.061 61.300 -0.789 0.000 0.533 136 I CB -2.037 35.769 38.000 -0.323 0.000 0.511 136 I HN 0.779 nan 8.210 nan 0.000 0.169 137 A N 0.785 123.393 122.820 -0.354 0.000 1.883 137 A HA -0.193 4.130 4.320 0.005 0.000 0.217 137 A C 2.141 179.543 177.584 -0.304 0.000 1.186 137 A CA 2.367 54.221 52.037 -0.305 0.000 0.624 137 A CB -0.614 18.262 19.000 -0.207 0.000 0.822 137 A HN 0.590 nan 8.150 nan 0.000 0.444 138 K N -0.659 119.596 120.400 -0.242 0.000 2.286 138 K HA -0.157 4.166 4.320 0.005 0.000 0.203 138 K C 1.488 177.666 176.600 -0.703 0.000 1.045 138 K CA 1.022 57.067 56.287 -0.403 0.000 0.935 138 K CB -0.638 31.641 32.500 -0.370 0.000 0.737 138 K HN 0.515 nan 8.250 nan 0.000 0.460 139 F N 2.822 122.364 119.950 -0.681 0.000 2.202 139 F HA -0.181 4.349 4.527 0.005 0.000 0.301 139 F C 2.482 178.157 175.800 -0.208 0.000 1.082 139 F CA 1.047 58.833 58.000 -0.356 0.000 1.313 139 F CB -1.042 38.104 39.000 0.243 0.000 1.024 139 F HN 0.202 nan 8.300 nan 0.000 0.495 140 Q N 0.023 119.698 119.800 -0.209 0.000 2.368 140 Q HA -0.208 4.134 4.340 0.005 0.000 0.210 140 Q C 1.289 177.265 176.000 -0.038 0.000 0.982 140 Q CA 1.601 57.318 55.803 -0.145 0.000 0.884 140 Q CB -1.038 27.535 28.738 -0.274 0.000 0.933 140 Q HN 0.387 nan 8.270 nan 0.000 0.460 141 N N 0.316 118.956 118.700 -0.100 0.000 2.220 141 N HA -0.002 4.740 4.740 0.005 0.000 0.182 141 N C 1.238 176.864 175.510 0.194 0.000 1.023 141 N CA 0.755 53.808 53.050 0.005 0.000 0.856 141 N CB -0.224 38.237 38.487 -0.043 0.000 0.997 141 N HN 0.099 nan 8.380 nan 0.000 0.429 142 F N 0.665 120.655 119.950 0.066 0.000 2.184 142 F HA -0.127 4.402 4.527 0.003 0.000 0.301 142 F C 2.123 177.944 175.800 0.036 0.000 1.076 142 F CA 0.493 58.521 58.000 0.046 0.000 1.295 142 F CB -1.163 37.838 39.000 0.001 0.000 1.026 142 F HN -0.100 nan 8.300 nan 0.000 0.494 143 V N 0.182 120.242 119.914 0.243 0.000 2.488 143 V HA -0.129 3.993 4.120 0.005 0.000 0.246 143 V C -0.242 175.917 176.094 0.108 0.000 1.046 143 V CA 1.323 63.712 62.300 0.148 0.000 1.053 143 V CB -1.706 30.206 31.823 0.148 0.000 0.679 143 V HN 0.152 nan 8.190 nan 0.000 0.458 144 P HA -0.167 nan 4.420 nan 0.000 0.214 144 P C 1.791 179.153 177.300 0.104 0.000 1.163 144 P CA 2.231 65.382 63.100 0.085 0.000 0.883 144 P CB -0.156 31.581 31.700 0.061 0.000 0.788 145 A N -0.763 122.129 122.820 0.119 0.000 1.877 145 A HA -0.183 4.140 4.320 0.005 0.000 0.216 145 A C 2.270 179.925 177.584 0.118 0.000 1.186 145 A CA 1.626 53.738 52.037 0.124 0.000 0.620 145 A CB -1.669 17.409 19.000 0.129 0.000 0.822 145 A HN 0.090 nan 8.150 nan 0.000 0.443 146 I N -0.805 119.809 120.570 0.073 0.000 2.127 146 I HA -0.331 3.841 4.170 0.005 0.000 0.241 146 I C 2.857 178.987 176.117 0.021 0.000 1.075 146 I CA 1.971 63.277 61.300 0.011 0.000 1.334 146 I CB -0.389 37.589 38.000 -0.037 0.000 1.040 146 I HN 0.475 nan 8.210 nan 0.000 0.405 147 Q N -0.144 119.688 119.800 0.054 0.000 2.124 147 Q HA -0.295 4.048 4.340 0.005 0.000 0.202 147 Q C 2.223 178.271 176.000 0.079 0.000 0.977 147 Q CA 1.870 57.707 55.803 0.057 0.000 0.850 147 Q CB -0.100 28.678 28.738 0.068 0.000 0.901 147 Q HN 0.564 nan 8.270 nan 0.000 0.429 148 H N 0.420 119.499 119.070 0.015 0.000 2.321 148 H HA -0.113 4.445 4.556 0.003 0.000 0.300 148 H C 1.789 177.121 175.328 0.007 0.000 1.087 148 H CA 1.995 58.053 56.048 0.016 0.000 1.319 148 H CB 0.191 29.966 29.762 0.022 0.000 1.379 148 H HN 0.203 nan 8.280 nan 0.000 0.501 149 E N 0.087 120.244 120.200 -0.071 0.000 2.110 149 E HA -0.120 4.233 4.350 0.005 0.000 0.193 149 E C 2.590 179.117 176.600 -0.122 0.000 0.988 149 E CA 1.124 57.448 56.400 -0.126 0.000 0.804 149 E CB -0.403 29.270 29.700 -0.045 0.000 0.745 149 E HN 0.402 nan 8.360 nan 0.000 0.458 150 V N 1.348 121.202 119.914 -0.100 0.000 2.307 150 V HA -0.228 3.895 4.120 0.005 0.000 0.245 150 V C 2.449 178.487 176.094 -0.094 0.000 1.045 150 V CA 1.691 63.921 62.300 -0.117 0.000 1.024 150 V CB -0.412 31.356 31.823 -0.091 0.000 0.651 150 V HN 0.182 nan 8.190 nan 0.000 0.449 151 R N -0.135 120.322 120.500 -0.071 0.000 2.075 151 R HA -0.140 4.202 4.340 0.005 0.000 0.232 151 R C 2.473 178.713 176.300 -0.100 0.000 1.126 151 R CA 1.363 57.431 56.100 -0.052 0.000 0.963 151 R CB -0.331 29.962 30.300 -0.012 0.000 0.858 151 R HN 0.446 nan 8.270 nan 0.000 0.435 152 K N -0.042 120.254 120.400 -0.174 0.000 2.063 152 K HA -0.192 4.131 4.320 0.005 0.000 0.208 152 K C 1.918 178.439 176.600 -0.131 0.000 1.048 152 K CA 1.593 57.772 56.287 -0.180 0.000 0.928 152 K CB -0.229 32.108 32.500 -0.272 0.000 0.713 152 K HN 0.060 nan 8.250 nan 0.000 0.442 153 F N 1.362 121.151 119.950 -0.268 0.000 2.102 153 F HA -0.207 4.322 4.527 0.003 0.000 0.298 153 F C 2.145 177.690 175.800 -0.425 0.000 1.105 153 F CA 1.549 59.354 58.000 -0.325 0.000 1.239 153 F CB -0.107 38.663 39.000 -0.385 0.000 0.991 153 F HN -0.043 nan 8.300 nan 0.000 0.474 154 M N -0.054 119.345 119.600 -0.336 0.000 2.117 154 M HA -0.191 4.292 4.480 0.005 0.000 0.262 154 M C 2.410 178.584 176.300 -0.210 0.000 1.065 154 M CA 1.743 56.782 55.300 -0.436 0.000 1.114 154 M CB -0.718 31.783 32.600 -0.165 0.000 1.361 154 M HN 0.317 nan 8.290 nan 0.000 0.408 155 A N -0.056 122.685 122.820 -0.132 0.000 2.015 155 A HA 0.052 4.375 4.320 0.005 0.000 0.219 155 A C 2.253 179.770 177.584 -0.112 0.000 1.163 155 A CA 1.745 53.741 52.037 -0.068 0.000 0.646 155 A CB -0.626 18.345 19.000 -0.049 0.000 0.806 155 A HN 0.504 nan 8.150 nan 0.000 0.448 156 A N -0.683 122.007 122.820 -0.217 0.000 1.984 156 A HA 0.041 4.363 4.320 0.005 0.000 0.214 156 A C 1.784 179.210 177.584 -0.263 0.000 1.173 156 A CA 1.119 53.024 52.037 -0.219 0.000 0.673 156 A CB -0.106 18.756 19.000 -0.230 0.000 0.830 156 A HN 0.539 nan 8.150 nan 0.000 0.453 157 N N -2.205 116.233 118.700 -0.437 0.000 2.445 157 N HA 0.004 4.746 4.740 0.005 0.000 0.204 157 N C -0.266 175.216 175.510 -0.046 0.000 1.098 157 N CA 0.270 53.106 53.050 -0.356 0.000 0.859 157 N CB 0.217 38.220 38.487 -0.807 0.000 1.249 157 N HN 0.558 nan 8.380 nan 0.000 0.462 158 W N 3.106 124.120 121.300 -0.478 0.000 2.637 158 W HA 0.273 4.937 4.660 0.007 0.000 0.420 158 W C 0.447 176.802 176.519 -0.272 0.000 0.766 158 W CA -1.155 55.710 57.345 -0.800 0.000 2.499 158 W CB -0.582 28.212 29.460 -1.111 0.000 1.395 158 W HN 0.093 nan 8.180 nan 0.000 0.802 159 D N -0.668 119.810 120.400 0.130 0.000 2.340 159 D HA -0.019 4.623 4.640 0.005 0.000 0.220 159 D C 0.606 177.030 176.300 0.206 0.000 1.039 159 D CA 0.531 54.621 54.000 0.149 0.000 0.866 159 D CB 0.497 41.335 40.800 0.064 0.000 0.913 159 D HN -0.118 nan 8.370 nan 0.000 0.523 160 K N 0.480 121.080 120.400 0.334 0.000 2.288 160 K HA 0.195 4.518 4.320 0.005 0.000 0.234 160 K C 0.700 177.445 176.600 0.242 0.000 1.037 160 K CA -0.706 55.721 56.287 0.232 0.000 0.914 160 K CB 0.579 33.175 32.500 0.159 0.000 1.197 160 K HN -0.299 nan 8.250 nan 0.000 0.471 161 D N 0.978 121.433 120.400 0.091 0.000 2.149 161 D HA -0.102 4.541 4.640 0.005 0.000 0.198 161 D C -0.282 175.992 176.300 -0.043 0.000 0.990 161 D CA 1.548 55.570 54.000 0.036 0.000 0.839 161 D CB 0.419 41.210 40.800 -0.014 0.000 0.948 161 D HN 0.346 nan 8.370 nan 0.000 0.460 162 E N -1.792 118.279 120.200 -0.215 0.000 2.375 162 E HA 0.596 4.948 4.350 0.005 0.000 0.280 162 E C -0.715 175.411 176.600 -0.790 0.000 0.972 162 E CA -0.661 55.416 56.400 -0.538 0.000 0.782 162 E CB 2.656 32.178 29.700 -0.296 0.000 1.229 162 E HN 0.091 nan 8.360 nan 0.000 0.439 163 G N 1.284 109.345 108.800 -1.232 0.000 2.616 163 G HA2 0.321 4.284 3.960 0.005 0.000 0.294 163 G HA3 0.321 4.284 3.960 0.005 0.000 0.294 163 G C -1.731 172.926 174.900 -0.406 0.000 1.489 163 G CA -0.688 44.003 45.100 -0.683 0.000 0.836 163 G HN 0.428 nan 8.290 nan 0.000 0.527 164 E N -0.035 120.087 120.200 -0.130 0.000 2.204 164 E HA 0.748 5.101 4.350 0.005 0.000 0.276 164 E C -0.114 176.501 176.600 0.025 0.000 0.974 164 E CA -0.904 55.457 56.400 -0.065 0.000 0.815 164 E CB 1.505 31.170 29.700 -0.058 0.000 1.119 164 E HN 0.712 nan 8.360 nan 0.000 0.393 165 I N 0.310 120.896 120.570 0.025 0.000 3.102 165 I HA 0.474 4.647 4.170 0.005 0.000 0.310 165 I C -1.266 174.871 176.117 0.033 0.000 1.246 165 I CA -1.193 60.149 61.300 0.069 0.000 0.979 165 I CB 2.154 40.217 38.000 0.104 0.000 1.267 165 I HN 0.376 nan 8.210 nan 0.000 0.451 166 N N 2.833 121.564 118.700 0.052 0.000 2.426 166 N HA 0.209 4.952 4.740 0.005 0.000 0.257 166 N C 0.144 175.665 175.510 0.018 0.000 1.002 166 N CA -0.408 52.646 53.050 0.006 0.000 0.942 166 N CB 1.879 40.363 38.487 -0.005 0.000 1.112 166 N HN 0.825 nan 8.380 nan 0.000 0.499 167 L N 5.343 126.543 121.223 -0.038 0.000 2.109 167 L HA 0.018 4.361 4.340 0.005 0.000 0.207 167 L C 1.931 178.755 176.870 -0.077 0.000 1.086 167 L CA 1.197 56.010 54.840 -0.045 0.000 0.760 167 L CB -0.598 41.373 42.059 -0.146 0.000 0.910 167 L HN 0.627 nan 8.230 nan 0.000 0.437 168 L N -0.251 120.896 121.223 -0.127 0.000 2.017 168 L HA -0.205 4.137 4.340 0.005 0.000 0.208 168 L C 2.373 179.179 176.870 -0.107 0.000 1.073 168 L CA 1.857 56.602 54.840 -0.157 0.000 0.745 168 L CB -0.585 41.351 42.059 -0.206 0.000 0.894 168 L HN 0.376 nan 8.230 nan 0.000 0.432 169 E N -0.735 119.429 120.200 -0.061 0.000 2.110 169 E HA -0.217 4.136 4.350 0.005 0.000 0.193 169 E C 1.741 178.328 176.600 -0.021 0.000 0.988 169 E CA 1.325 57.707 56.400 -0.030 0.000 0.804 169 E CB -0.133 29.574 29.700 0.013 0.000 0.745 169 E HN 0.545 nan 8.360 nan 0.000 0.458 170 D N 0.089 120.509 120.400 0.033 0.000 2.117 170 D HA -0.101 4.542 4.640 0.005 0.000 0.198 170 D C 1.942 178.050 176.300 -0.321 0.000 0.982 170 D CA 0.705 54.705 54.000 -0.001 0.000 0.828 170 D CB -0.403 40.635 40.800 0.396 0.000 0.967 170 D HN 0.180 nan 8.370 nan 0.000 0.464 171 C N 0.008 119.198 119.300 -0.183 0.000 2.429 171 C HA -0.109 4.354 4.460 0.005 0.000 0.277 171 C C 2.959 177.810 174.990 -0.231 0.000 1.262 171 C CA 1.142 60.024 59.018 -0.226 0.000 1.733 171 C CB -0.935 26.715 27.740 -0.151 0.000 2.010 171 C HN 0.342 nan 8.230 nan 0.000 0.483 172 S N 0.157 115.758 115.700 -0.166 0.000 2.383 172 S HA -0.189 4.284 4.470 0.005 0.000 0.229 172 S C 1.808 176.312 174.600 -0.161 0.000 1.030 172 S CA 2.396 60.524 58.200 -0.121 0.000 1.002 172 S CB -0.435 62.724 63.200 -0.069 0.000 0.829 172 S HN 0.707 nan 8.310 nan 0.000 0.467 173 T N 2.025 116.446 114.554 -0.222 0.000 2.777 173 T HA 0.020 4.373 4.350 0.005 0.000 0.266 173 T C 1.843 176.315 174.700 -0.380 0.000 1.040 173 T CA 1.490 63.441 62.100 -0.249 0.000 1.141 173 T CB -0.278 68.483 68.868 -0.178 0.000 0.868 173 T HN 0.393 nan 8.240 nan 0.000 0.444 174 M N 0.292 119.516 119.600 -0.626 0.000 2.213 174 M HA -0.022 4.461 4.480 0.005 0.000 0.263 174 M C 1.916 178.035 176.300 -0.302 0.000 1.062 174 M CA 1.152 56.118 55.300 -0.557 0.000 1.105 174 M CB -0.262 31.937 32.600 -0.667 0.000 1.385 174 M HN 0.180 nan 8.290 nan 0.000 0.417 175 I N -0.232 120.189 120.570 -0.247 0.000 2.406 175 I HA -0.207 3.966 4.170 0.005 0.000 0.249 175 I C 2.315 178.351 176.117 -0.134 0.000 1.122 175 I CA 1.324 62.516 61.300 -0.180 0.000 1.431 175 I CB -0.780 37.131 38.000 -0.148 0.000 1.087 175 I HN 0.295 nan 8.210 nan 0.000 0.424 176 I N 1.202 121.703 120.570 -0.115 0.000 2.315 176 I HA -0.292 3.881 4.170 0.005 0.000 0.248 176 I C 2.133 178.240 176.117 -0.016 0.000 1.117 176 I CA 1.264 62.530 61.300 -0.058 0.000 1.404 176 I CB -0.082 37.887 38.000 -0.052 0.000 1.071 176 I HN 0.209 nan 8.210 nan 0.000 0.419 177 N N 0.389 119.057 118.700 -0.054 0.000 2.142 177 N HA -0.165 4.578 4.740 0.005 0.000 0.186 177 N C 1.887 177.376 175.510 -0.034 0.000 1.023 177 N CA 2.150 55.185 53.050 -0.024 0.000 0.852 177 N CB -0.867 37.590 38.487 -0.050 0.000 0.998 177 N HN 0.508 nan 8.380 nan 0.000 0.424 178 T N -1.474 113.026 114.554 -0.090 0.000 2.812 178 T HA 0.129 4.482 4.350 0.005 0.000 0.264 178 T C 2.045 176.685 174.700 -0.101 0.000 1.042 178 T CA 1.119 63.158 62.100 -0.102 0.000 1.140 178 T CB -0.503 68.269 68.868 -0.160 0.000 0.870 178 T HN 0.150 nan 8.240 nan 0.000 0.445 179 A N 0.881 123.646 122.820 -0.092 0.000 1.883 179 A HA -0.063 4.259 4.320 0.005 0.000 0.217 179 A C 2.752 180.259 177.584 -0.129 0.000 1.186 179 A CA 1.650 53.669 52.037 -0.031 0.000 0.624 179 A CB -1.479 17.523 19.000 0.003 0.000 0.822 179 A HN 0.710 nan 8.150 nan 0.000 0.444 180 C N -1.471 117.812 119.300 -0.028 0.000 2.440 180 C HA -0.039 4.424 4.460 0.005 0.000 0.278 180 C C 2.815 177.809 174.990 0.006 0.000 1.295 180 C CA 1.279 60.327 59.018 0.050 0.000 1.738 180 C CB -1.073 26.869 27.740 0.338 0.000 1.987 180 C HN 0.770 nan 8.230 nan 0.000 0.492 181 Q N 0.029 119.834 119.800 0.008 0.000 2.167 181 Q HA -0.121 4.221 4.340 0.005 0.000 0.202 181 Q C 2.057 178.046 176.000 -0.019 0.000 0.970 181 Q CA 1.912 57.733 55.803 0.029 0.000 0.855 181 Q CB -0.431 28.342 28.738 0.058 0.000 0.911 181 Q HN 0.697 nan 8.270 nan 0.000 0.438 182 C N -0.881 118.332 119.300 -0.145 0.000 2.486 182 C HA 0.089 4.552 4.460 0.005 0.000 0.279 182 C C 2.250 177.041 174.990 -0.331 0.000 1.302 182 C CA 0.360 59.187 59.018 -0.319 0.000 1.720 182 C CB -0.702 26.513 27.740 -0.875 0.000 2.030 182 C HN 0.517 nan 8.230 nan 0.000 0.490 183 L N -1.926 119.002 121.223 -0.492 0.000 2.463 183 L HA 0.280 4.622 4.340 0.005 0.000 0.219 183 L C -0.174 176.438 176.870 -0.430 0.000 1.088 183 L CA 0.585 55.062 54.840 -0.605 0.000 0.849 183 L CB -0.026 41.427 42.059 -1.011 0.000 1.012 183 L HN 0.263 nan 8.230 nan 0.000 0.468 184 F N -0.217 119.730 119.950 -0.004 0.000 2.507 184 F HA 0.504 5.033 4.527 0.002 0.000 0.325 184 F C 1.033 176.833 175.800 -0.000 0.000 1.116 184 F CA -1.118 56.875 58.000 -0.011 0.000 0.930 184 F CB 1.323 40.303 39.000 -0.034 0.000 1.146 184 F HN -0.184 nan 8.300 nan 0.000 0.447 185 G N 1.317 110.227 108.800 0.184 0.000 2.630 185 G HA2 -0.030 3.933 3.960 0.005 0.000 0.236 185 G HA3 -0.030 3.933 3.960 0.005 0.000 0.236 185 G C 0.762 175.713 174.900 0.084 0.000 1.248 185 G CA -0.214 44.947 45.100 0.101 0.000 0.844 185 G HN 0.921 nan 8.290 nan 0.000 0.588 186 E N 0.201 120.436 120.200 0.058 0.000 2.118 186 E HA -0.232 4.121 4.350 0.005 0.000 0.195 186 E C 1.993 178.606 176.600 0.022 0.000 0.992 186 E CA 1.703 58.129 56.400 0.045 0.000 0.804 186 E CB 0.011 29.731 29.700 0.033 0.000 0.741 186 E HN 0.665 nan 8.360 nan 0.000 0.458 187 D N 0.959 121.365 120.400 0.010 0.000 2.117 187 D HA -0.230 4.413 4.640 0.005 0.000 0.197 187 D C 2.135 178.413 176.300 -0.036 0.000 0.987 187 D CA 0.829 54.822 54.000 -0.011 0.000 0.829 187 D CB -0.682 40.110 40.800 -0.014 0.000 0.961 187 D HN 0.305 nan 8.370 nan 0.000 0.460 188 L N 0.707 121.903 121.223 -0.045 0.000 2.046 188 L HA -0.039 4.304 4.340 0.005 0.000 0.208 188 L C 2.444 179.236 176.870 -0.130 0.000 1.077 188 L CA 1.550 56.316 54.840 -0.123 0.000 0.747 188 L CB -0.559 41.399 42.059 -0.169 0.000 0.896 188 L HN -0.117 nan 8.230 nan 0.000 0.432 189 R N -0.581 119.896 120.500 -0.039 0.000 2.148 189 R HA -0.122 4.221 4.340 0.005 0.000 0.227 189 R C 2.217 178.508 176.300 -0.015 0.000 1.103 189 R CA 1.175 57.272 56.100 -0.004 0.000 0.983 189 R CB -0.184 30.159 30.300 0.072 0.000 0.874 189 R HN 0.429 nan 8.270 nan 0.000 0.451 190 K N 0.192 120.580 120.400 -0.019 0.000 2.025 190 K HA -0.136 4.187 4.320 0.005 0.000 0.207 190 K C 2.171 178.750 176.600 -0.035 0.000 1.049 190 K CA 1.115 57.392 56.287 -0.017 0.000 0.933 190 K CB -0.059 32.434 32.500 -0.013 0.000 0.714 190 K HN 0.012 nan 8.250 nan 0.000 0.438 191 R N 0.337 120.800 120.500 -0.062 0.000 2.115 191 R HA -0.017 4.325 4.340 0.005 0.000 0.226 191 R C 0.074 176.314 176.300 -0.099 0.000 1.100 191 R CA 0.733 56.788 56.100 -0.076 0.000 0.980 191 R CB 0.212 30.457 30.300 -0.092 0.000 0.875 191 R HN -0.021 nan 8.270 nan 0.000 0.445 192 L N 2.377 123.514 121.223 -0.144 0.000 2.495 192 L HA 0.240 4.583 4.340 0.005 0.000 0.248 192 L C -1.220 175.583 176.870 -0.113 0.000 1.229 192 L CA -0.766 53.959 54.840 -0.192 0.000 0.942 192 L CB 0.821 42.619 42.059 -0.434 0.000 1.242 192 L HN 0.109 nan 8.230 nan 0.000 0.484 193 D N 1.765 122.154 120.400 -0.019 0.000 2.358 193 D HA 0.161 4.804 4.640 0.005 0.000 0.244 193 D C 1.190 177.555 176.300 0.108 0.000 1.163 193 D CA 0.298 54.321 54.000 0.038 0.000 0.945 193 D CB 1.358 42.179 40.800 0.034 0.000 1.152 193 D HN 0.382 nan 8.370 nan 0.000 0.451 194 A N 2.332 125.230 122.820 0.129 0.000 1.909 194 A HA -0.329 3.994 4.320 0.005 0.000 0.221 194 A C 2.299 179.958 177.584 0.124 0.000 1.223 194 A CA 2.370 54.497 52.037 0.149 0.000 0.658 194 A CB -0.755 18.303 19.000 0.097 0.000 0.831 194 A HN 0.747 nan 8.150 nan 0.000 0.462 195 R N -1.456 119.096 120.500 0.086 0.000 2.115 195 R HA -0.223 4.120 4.340 0.005 0.000 0.239 195 R C 2.627 178.976 176.300 0.081 0.000 1.133 195 R CA 2.167 58.307 56.100 0.068 0.000 0.935 195 R CB -0.344 29.987 30.300 0.051 0.000 0.853 195 R HN 0.647 nan 8.270 nan 0.000 0.433 196 R N -0.440 120.115 120.500 0.092 0.000 2.090 196 R HA -0.128 4.215 4.340 0.005 0.000 0.228 196 R C 2.171 178.574 176.300 0.172 0.000 1.110 196 R CA 1.188 57.343 56.100 0.093 0.000 0.973 196 R CB -0.274 30.059 30.300 0.054 0.000 0.869 196 R HN 0.116 nan 8.270 nan 0.000 0.440 197 F N 1.235 121.179 119.950 -0.010 0.000 2.075 197 F HA -0.022 4.508 4.527 0.005 0.000 0.297 197 F C 2.164 177.960 175.800 -0.006 0.000 1.113 197 F CA 1.085 59.077 58.000 -0.013 0.000 1.218 197 F CB -1.070 37.925 39.000 -0.007 0.000 0.984 197 F HN 0.132 nan 8.300 nan 0.000 0.472 198 A N 0.099 122.940 122.820 0.035 0.000 1.903 198 A HA -0.306 4.016 4.320 0.005 0.000 0.219 198 A C 2.154 179.724 177.584 -0.024 0.000 1.191 198 A CA 2.199 54.198 52.037 -0.063 0.000 0.638 198 A CB -1.041 17.944 19.000 -0.025 0.000 0.823 198 A HN 0.609 nan 8.150 nan 0.000 0.451 199 Q N -0.655 119.164 119.800 0.032 0.000 2.030 199 Q HA -0.145 4.198 4.340 0.005 0.000 0.204 199 Q C 2.177 178.206 176.000 0.049 0.000 0.986 199 Q CA 1.645 57.472 55.803 0.039 0.000 0.843 199 Q CB -0.361 28.407 28.738 0.049 0.000 0.904 199 Q HN 0.685 nan 8.270 nan 0.000 0.420 200 L N 0.269 121.540 121.223 0.081 0.000 2.083 200 L HA -0.203 4.139 4.340 0.005 0.000 0.209 200 L C 2.298 179.216 176.870 0.079 0.000 1.083 200 L CA 0.848 55.747 54.840 0.099 0.000 0.752 200 L CB -0.265 41.891 42.059 0.162 0.000 0.899 200 L HN 0.270 nan 8.230 nan 0.000 0.433 201 L N -0.832 120.390 121.223 -0.002 0.000 2.056 201 L HA -0.149 4.194 4.340 0.005 0.000 0.207 201 L C 2.831 179.678 176.870 -0.039 0.000 1.078 201 L CA 1.040 55.833 54.840 -0.078 0.000 0.749 201 L CB -0.658 41.181 42.059 -0.366 0.000 0.901 201 L HN 0.212 nan 8.230 nan 0.000 0.433 202 A N 0.120 122.917 122.820 -0.038 0.000 1.933 202 A HA -0.260 4.063 4.320 0.005 0.000 0.218 202 A C 2.364 179.990 177.584 0.069 0.000 1.175 202 A CA 1.960 54.006 52.037 0.016 0.000 0.628 202 A CB -0.423 18.587 19.000 0.016 0.000 0.814 202 A HN 0.338 nan 8.150 nan 0.000 0.444 203 K N -0.793 119.650 120.400 0.072 0.000 2.057 203 K HA -0.091 4.231 4.320 0.005 0.000 0.207 203 K C 2.031 178.702 176.600 0.118 0.000 1.049 203 K CA 1.680 58.017 56.287 0.084 0.000 0.931 203 K CB -0.245 32.298 32.500 0.073 0.000 0.714 203 K HN 0.512 nan 8.250 nan 0.000 0.440 204 M N 0.322 120.018 119.600 0.161 0.000 2.099 204 M HA -0.140 4.343 4.480 0.005 0.000 0.262 204 M C 2.290 178.750 176.300 0.267 0.000 1.067 204 M CA 1.644 57.066 55.300 0.204 0.000 1.124 204 M CB -0.303 32.473 32.600 0.293 0.000 1.353 204 M HN 0.261 nan 8.290 nan 0.000 0.410 205 E N 0.663 121.093 120.200 0.384 0.000 2.085 205 E HA -0.193 4.159 4.350 0.005 0.000 0.194 205 E C 1.740 178.489 176.600 0.248 0.000 0.994 205 E CA 1.802 58.459 56.400 0.427 0.000 0.801 205 E CB 0.062 29.927 29.700 0.274 0.000 0.743 205 E HN 0.507 nan 8.360 nan 0.000 0.453 206 S N -0.694 115.107 115.700 0.169 0.000 2.607 206 S HA 0.071 4.544 4.470 0.005 0.000 0.224 206 S C 1.568 176.233 174.600 0.108 0.000 0.969 206 S CA 0.512 58.786 58.200 0.124 0.000 0.927 206 S CB 0.440 63.694 63.200 0.091 0.000 0.772 206 S HN 0.059 nan 8.310 nan 0.000 0.533 207 S N 0.905 116.673 115.700 0.114 0.000 2.535 207 S HA 0.378 4.851 4.470 0.005 0.000 0.214 207 S C 0.441 175.098 174.600 0.095 0.000 0.980 207 S CA -0.362 57.892 58.200 0.090 0.000 0.907 207 S CB -0.156 63.091 63.200 0.078 0.000 0.790 207 S HN 0.455 nan 8.310 nan 0.000 0.510 208 L N 2.003 123.303 121.223 0.127 0.000 2.397 208 L HA 0.391 4.733 4.340 0.005 0.000 0.271 208 L C -0.339 176.624 176.870 0.156 0.000 1.148 208 L CA 0.070 55.011 54.840 0.170 0.000 0.825 208 L CB 0.604 42.816 42.059 0.256 0.000 1.117 208 L HN 0.141 nan 8.230 nan 0.000 0.456 209 I N 3.976 124.638 120.570 0.154 0.000 2.537 209 I HA 0.205 4.378 4.170 0.005 0.000 0.276 209 I C -1.746 174.299 176.117 -0.120 0.000 1.063 209 I CA -1.429 59.894 61.300 0.038 0.000 1.144 209 I CB 1.438 39.459 38.000 0.035 0.000 1.252 209 I HN 0.392 nan 8.210 nan 0.000 0.480 210 P HA -0.169 nan 4.420 nan 0.000 0.221 210 P C 1.524 178.553 177.300 -0.452 0.000 1.145 210 P CA 0.820 63.359 63.100 -0.934 0.000 0.795 210 P CB 0.323 31.600 31.700 -0.705 0.000 0.775 211 A N -0.079 122.639 122.820 -0.169 0.000 2.172 211 A HA 0.000 4.323 4.320 0.005 0.000 0.216 211 A C 2.159 179.739 177.584 -0.007 0.000 1.154 211 A CA 1.400 53.441 52.037 0.007 0.000 0.701 211 A CB -1.273 17.736 19.000 0.016 0.000 0.789 211 A HN 0.205 nan 8.150 nan 0.000 0.465 212 A N -0.505 122.272 122.820 -0.070 0.000 2.121 212 A HA 0.064 4.387 4.320 0.005 0.000 0.218 212 A C 2.052 179.579 177.584 -0.096 0.000 1.154 212 A CA 1.440 53.458 52.037 -0.031 0.000 0.679 212 A CB -0.607 18.410 19.000 0.029 0.000 0.795 212 A HN 0.338 nan 8.150 nan 0.000 0.458 213 V N -1.318 118.451 119.914 -0.241 0.000 2.343 213 V HA -0.248 3.874 4.120 0.005 0.000 0.247 213 V C 2.109 177.856 176.094 -0.578 0.000 1.051 213 V CA 2.110 64.133 62.300 -0.461 0.000 1.036 213 V CB -0.884 30.473 31.823 -0.776 0.000 0.654 213 V HN 0.660 nan 8.190 nan 0.000 0.451 214 F N -0.947 118.950 119.950 -0.090 0.000 2.698 214 F HA 0.305 4.835 4.527 0.005 0.000 0.295 214 F C 0.881 176.648 175.800 -0.055 0.000 1.124 214 F CA 0.450 58.404 58.000 -0.077 0.000 1.426 214 F CB 0.100 39.041 39.000 -0.099 0.000 1.120 214 F HN 0.004 nan 8.300 nan 0.000 0.583 215 L N 1.151 122.412 121.223 0.063 0.000 2.495 215 L HA 0.318 4.661 4.340 0.005 0.000 0.248 215 L C -2.046 174.828 176.870 0.006 0.000 1.229 215 L CA -1.460 53.401 54.840 0.035 0.000 0.942 215 L CB 1.118 43.199 42.059 0.036 0.000 1.242 215 L HN -0.224 nan 8.230 nan 0.000 0.484 216 P HA -0.122 nan 4.420 nan 0.000 0.225 216 P C 1.735 179.036 177.300 0.002 0.000 1.148 216 P CA 1.026 64.121 63.100 -0.009 0.000 0.779 216 P CB 0.428 32.120 31.700 -0.015 0.000 0.780 217 I N -0.826 119.747 120.570 0.005 0.000 2.335 217 I HA -0.242 3.931 4.170 0.005 0.000 0.251 217 I C 1.795 177.918 176.117 0.009 0.000 1.129 217 I CA 1.216 62.520 61.300 0.006 0.000 1.402 217 I CB -0.187 37.817 38.000 0.006 0.000 1.069 217 I HN -0.105 nan 8.210 nan 0.000 0.424 218 L N 0.076 121.306 121.223 0.012 0.000 2.127 218 L HA -0.239 4.104 4.340 0.005 0.000 0.211 218 L C 2.292 179.174 176.870 0.020 0.000 1.089 218 L CA 1.210 56.060 54.840 0.017 0.000 0.757 218 L CB -0.464 41.607 42.059 0.020 0.000 0.899 218 L HN 0.335 nan 8.230 nan 0.000 0.434 219 L N -0.838 120.396 121.223 0.020 0.000 2.478 219 L HA -0.127 4.216 4.340 0.005 0.000 0.223 219 L C 2.180 179.058 176.870 0.014 0.000 1.140 219 L CA 0.892 55.745 54.840 0.021 0.000 0.842 219 L CB -0.219 41.853 42.059 0.023 0.000 0.953 219 L HN 0.162 nan 8.230 nan 0.000 0.452 220 K N -0.386 120.020 120.400 0.010 0.000 2.352 220 K HA 0.206 4.529 4.320 0.005 0.000 0.194 220 K C 0.401 177.003 176.600 0.004 0.000 1.038 220 K CA -0.010 56.280 56.287 0.005 0.000 1.023 220 K CB 0.389 32.892 32.500 0.004 0.000 0.840 220 K HN 0.152 nan 8.250 nan 0.000 0.519 221 L N 3.395 124.621 121.223 0.006 0.000 2.397 221 L HA 0.150 4.493 4.340 0.005 0.000 0.271 221 L C -1.813 175.060 176.870 0.005 0.000 1.148 221 L CA -1.711 53.132 54.840 0.005 0.000 0.825 221 L CB 0.222 42.285 42.059 0.008 0.000 1.117 221 L HN -0.076 nan 8.230 nan 0.000 0.456 222 P HA 0.156 nan 4.420 nan 0.000 0.226 222 P C -0.409 176.894 177.300 0.006 0.000 1.783 222 P CA -0.059 63.041 63.100 -0.001 0.000 0.980 222 P CB -0.130 31.567 31.700 -0.005 0.000 1.967 223 L N 2.572 123.802 121.223 0.011 0.000 2.452 223 L HA 0.149 4.492 4.340 0.005 0.000 0.267 223 L C -0.559 176.324 176.870 0.021 0.000 1.188 223 L CA -1.771 53.079 54.840 0.017 0.000 0.821 223 L CB 0.146 42.219 42.059 0.023 0.000 1.102 223 L HN 0.006 nan 8.230 nan 0.000 0.470 224 P HA -0.103 nan 4.420 nan 0.000 0.223 224 P C 0.927 178.250 177.300 0.039 0.000 1.151 224 P CA 0.813 63.930 63.100 0.029 0.000 0.787 224 P CB 0.298 32.014 31.700 0.027 0.000 0.788 225 Q N -0.126 119.698 119.800 0.040 0.000 2.079 225 Q HA -0.065 4.278 4.340 0.005 0.000 0.200 225 Q C 2.433 178.466 176.000 0.054 0.000 0.974 225 Q CA 1.731 57.564 55.803 0.049 0.000 0.840 225 Q CB -1.130 27.638 28.738 0.050 0.000 0.898 225 Q HN 0.187 nan 8.270 nan 0.000 0.430 226 S N 0.407 116.136 115.700 0.047 0.000 2.355 226 S HA -0.132 4.341 4.470 0.005 0.000 0.222 226 S C 1.995 176.640 174.600 0.074 0.000 1.031 226 S CA 0.885 59.115 58.200 0.051 0.000 0.993 226 S CB -0.514 62.705 63.200 0.033 0.000 0.859 226 S HN 0.526 nan 8.310 nan 0.000 0.453 227 A N 2.020 124.874 122.820 0.058 0.000 1.892 227 A HA -0.197 4.126 4.320 0.005 0.000 0.218 227 A C 2.169 179.821 177.584 0.112 0.000 1.188 227 A CA 1.667 53.747 52.037 0.070 0.000 0.631 227 A CB -0.555 18.471 19.000 0.043 0.000 0.822 227 A HN 0.400 nan 8.150 nan 0.000 0.447 228 R N -1.542 119.010 120.500 0.086 0.000 2.075 228 R HA -0.129 4.213 4.340 0.005 0.000 0.232 228 R C 2.421 178.775 176.300 0.090 0.000 1.126 228 R CA 1.354 57.503 56.100 0.082 0.000 0.963 228 R CB -0.809 29.531 30.300 0.067 0.000 0.858 228 R HN 0.675 nan 8.270 nan 0.000 0.435 229 C N 0.075 119.429 119.300 0.091 0.000 2.413 229 C HA -0.176 4.287 4.460 0.005 0.000 0.276 229 C C 2.625 177.669 174.990 0.091 0.000 1.236 229 C CA 1.514 60.581 59.018 0.082 0.000 1.735 229 C CB -0.952 26.826 27.740 0.063 0.000 2.031 229 C HN 0.578 nan 8.230 nan 0.000 0.474 230 H N 0.368 119.459 119.070 0.036 0.000 2.352 230 H HA -0.124 4.435 4.556 0.005 0.000 0.299 230 H C 2.102 177.458 175.328 0.046 0.000 1.097 230 H CA 2.428 58.501 56.048 0.042 0.000 1.311 230 H CB -0.310 29.473 29.762 0.036 0.000 1.377 230 H HN 0.613 nan 8.280 nan 0.000 0.504 231 E N -0.152 120.086 120.200 0.064 0.000 2.038 231 E HA -0.213 4.140 4.350 0.005 0.000 0.195 231 E C 2.386 178.971 176.600 -0.025 0.000 1.000 231 E CA 1.076 57.487 56.400 0.018 0.000 0.803 231 E CB -0.225 29.520 29.700 0.074 0.000 0.750 231 E HN 0.645 nan 8.360 nan 0.000 0.448 232 A N 1.086 123.914 122.820 0.014 0.000 1.898 232 A HA -0.183 4.140 4.320 0.005 0.000 0.216 232 A C 2.072 179.665 177.584 0.016 0.000 1.181 232 A CA 1.418 53.474 52.037 0.031 0.000 0.620 232 A CB -0.414 18.626 19.000 0.067 0.000 0.819 232 A HN 0.084 nan 8.150 nan 0.000 0.442 233 R N -0.664 119.830 120.500 -0.010 0.000 2.073 233 R HA -0.130 4.213 4.340 0.005 0.000 0.234 233 R C 2.196 178.459 176.300 -0.061 0.000 1.134 233 R CA 2.115 58.207 56.100 -0.013 0.000 0.952 233 R CB -0.683 29.605 30.300 -0.020 0.000 0.850 233 R HN 0.491 nan 8.270 nan 0.000 0.433 234 T N 0.737 115.188 114.554 -0.172 0.000 2.665 234 T HA -0.194 4.159 4.350 0.005 0.000 0.268 234 T C 1.544 176.203 174.700 -0.068 0.000 1.035 234 T CA 1.918 63.923 62.100 -0.158 0.000 1.151 234 T CB -0.259 68.444 68.868 -0.274 0.000 0.862 234 T HN 0.414 nan 8.240 nan 0.000 0.438 235 E N 0.345 120.517 120.200 -0.047 0.000 2.070 235 E HA -0.132 4.221 4.350 0.005 0.000 0.197 235 E C 2.063 178.652 176.600 -0.019 0.000 1.004 235 E CA 0.971 57.359 56.400 -0.019 0.000 0.805 235 E CB -0.333 29.367 29.700 0.000 0.000 0.744 235 E HN 0.236 nan 8.360 nan 0.000 0.451 236 L N 1.065 122.288 121.223 0.000 0.000 2.012 236 L HA -0.257 4.086 4.340 0.005 0.000 0.210 236 L C 2.314 179.161 176.870 -0.039 0.000 1.073 236 L CA 1.981 56.817 54.840 -0.007 0.000 0.748 236 L CB -0.542 41.560 42.059 0.072 0.000 0.891 236 L HN 0.138 nan 8.230 nan 0.000 0.431 237 Q N -0.800 118.987 119.800 -0.021 0.000 2.124 237 Q HA -0.239 4.104 4.340 0.005 0.000 0.202 237 Q C 2.191 178.174 176.000 -0.030 0.000 0.977 237 Q CA 1.754 57.546 55.803 -0.019 0.000 0.850 237 Q CB -0.007 28.734 28.738 0.005 0.000 0.901 237 Q HN 0.524 nan 8.270 nan 0.000 0.429 238 K N -0.054 120.327 120.400 -0.032 0.000 2.097 238 K HA -0.097 4.226 4.320 0.005 0.000 0.205 238 K C 2.017 178.588 176.600 -0.048 0.000 1.050 238 K CA 1.124 57.392 56.287 -0.031 0.000 0.938 238 K CB -0.030 32.455 32.500 -0.025 0.000 0.718 238 K HN 0.283 nan 8.250 nan 0.000 0.442 239 I N 1.263 121.793 120.570 -0.068 0.000 2.226 239 I HA -0.294 3.879 4.170 0.005 0.000 0.245 239 I C 2.179 178.226 176.117 -0.116 0.000 1.100 239 I CA 1.157 62.398 61.300 -0.098 0.000 1.374 239 I CB -0.225 37.694 38.000 -0.134 0.000 1.057 239 I HN 0.101 nan 8.210 nan 0.000 0.413 240 L N 0.187 121.338 121.223 -0.121 0.000 2.017 240 L HA -0.227 4.116 4.340 0.005 0.000 0.208 240 L C 2.846 179.671 176.870 -0.074 0.000 1.073 240 L CA 1.775 56.544 54.840 -0.118 0.000 0.745 240 L CB -0.781 41.217 42.059 -0.100 0.000 0.894 240 L HN 0.376 nan 8.230 nan 0.000 0.432 241 S N -0.138 115.530 115.700 -0.052 0.000 2.383 241 S HA -0.244 4.228 4.470 0.005 0.000 0.229 241 S C 1.742 176.319 174.600 -0.038 0.000 1.030 241 S CA 1.656 59.835 58.200 -0.035 0.000 1.002 241 S CB -0.291 62.897 63.200 -0.020 0.000 0.829 241 S HN 0.500 nan 8.310 nan 0.000 0.467 242 E N 0.368 120.541 120.200 -0.046 0.000 2.107 242 E HA 0.026 4.379 4.350 0.005 0.000 0.191 242 E C 1.975 178.546 176.600 -0.048 0.000 0.982 242 E CA 1.187 57.562 56.400 -0.043 0.000 0.809 242 E CB -0.261 29.413 29.700 -0.044 0.000 0.756 242 E HN 0.537 nan 8.360 nan 0.000 0.459 243 I N 0.896 121.428 120.570 -0.064 0.000 2.315 243 I HA -0.244 3.928 4.170 0.005 0.000 0.248 243 I C 2.092 178.180 176.117 -0.048 0.000 1.117 243 I CA 1.056 62.318 61.300 -0.063 0.000 1.404 243 I CB -0.027 37.918 38.000 -0.092 0.000 1.071 243 I HN 0.104 nan 8.210 nan 0.000 0.419 244 I N -0.111 120.431 120.570 -0.045 0.000 2.252 244 I HA -0.279 3.894 4.170 0.005 0.000 0.245 244 I C 2.358 178.458 176.117 -0.028 0.000 1.102 244 I CA 1.408 62.687 61.300 -0.035 0.000 1.385 244 I CB -0.244 37.737 38.000 -0.033 0.000 1.064 244 I HN 0.138 nan 8.210 nan 0.000 0.414 245 I N 0.840 121.393 120.570 -0.027 0.000 2.179 245 I HA -0.302 3.871 4.170 0.005 0.000 0.242 245 I C 2.780 178.884 176.117 -0.022 0.000 1.088 245 I CA 1.485 62.772 61.300 -0.022 0.000 1.357 245 I CB -0.453 37.535 38.000 -0.020 0.000 1.051 245 I HN 0.172 nan 8.210 nan 0.000 0.409 246 A N 0.614 123.419 122.820 -0.025 0.000 1.933 246 A HA -0.199 4.124 4.320 0.005 0.000 0.218 246 A C 2.385 179.957 177.584 -0.020 0.000 1.175 246 A CA 1.499 53.522 52.037 -0.023 0.000 0.628 246 A CB -0.540 18.444 19.000 -0.026 0.000 0.814 246 A HN 0.328 nan 8.150 nan 0.000 0.444 247 R N -0.445 120.042 120.500 -0.022 0.000 2.115 247 R HA -0.045 4.298 4.340 0.005 0.000 0.226 247 R C 2.102 178.391 176.300 -0.018 0.000 1.100 247 R CA 1.420 57.508 56.100 -0.020 0.000 0.980 247 R CB -0.194 30.093 30.300 -0.021 0.000 0.875 247 R HN 0.491 nan 8.270 nan 0.000 0.445 248 K N 0.657 121.046 120.400 -0.019 0.000 2.097 248 K HA -0.139 4.184 4.320 0.005 0.000 0.205 248 K C 1.859 178.450 176.600 -0.015 0.000 1.050 248 K CA 1.310 57.587 56.287 -0.017 0.000 0.938 248 K CB 0.065 32.555 32.500 -0.017 0.000 0.718 248 K HN 0.254 nan 8.250 nan 0.000 0.442 249 E N 0.783 120.974 120.200 -0.014 0.000 2.106 249 E HA -0.189 4.164 4.350 0.005 0.000 0.192 249 E C 1.909 178.502 176.600 -0.012 0.000 0.984 249 E CA 0.886 57.278 56.400 -0.013 0.000 0.806 249 E CB 0.064 29.757 29.700 -0.012 0.000 0.750 249 E HN 0.300 nan 8.360 nan 0.000 0.458 250 E N 0.862 121.054 120.200 -0.013 0.000 2.085 250 E HA -0.233 4.120 4.350 0.005 0.000 0.194 250 E C 1.903 178.497 176.600 -0.011 0.000 0.994 250 E CA 1.161 57.555 56.400 -0.011 0.000 0.801 250 E CB 0.079 29.772 29.700 -0.012 0.000 0.743 250 E HN 0.263 nan 8.360 nan 0.000 0.453 251 E N -0.311 119.882 120.200 -0.013 0.000 2.110 251 E HA -0.161 4.191 4.350 0.005 0.000 0.193 251 E C 2.110 178.703 176.600 -0.012 0.000 0.988 251 E CA 1.064 57.456 56.400 -0.013 0.000 0.804 251 E CB 0.155 29.846 29.700 -0.015 0.000 0.745 251 E HN 0.084 nan 8.360 nan 0.000 0.458 252 V N 1.394 121.301 119.914 -0.011 0.000 2.270 252 V HA -0.272 3.850 4.120 0.005 0.000 0.245 252 V C 2.135 178.224 176.094 -0.009 0.000 1.043 252 V CA 2.102 64.396 62.300 -0.010 0.000 1.014 252 V CB -0.638 31.179 31.823 -0.010 0.000 0.645 252 V HN 0.288 nan 8.190 nan 0.000 0.447 253 N N 0.029 118.723 118.700 -0.009 0.000 2.120 253 N HA -0.166 4.577 4.740 0.005 0.000 0.188 253 N C 1.660 177.166 175.510 -0.008 0.000 1.024 253 N CA 1.621 54.666 53.050 -0.008 0.000 0.852 253 N CB 0.002 38.484 38.487 -0.008 0.000 1.003 253 N HN 0.445 nan 8.380 nan 0.000 0.424 254 K N -1.218 119.177 120.400 -0.008 0.000 2.412 254 K HA 0.126 4.449 4.320 0.005 0.000 0.202 254 K C -0.554 176.040 176.600 -0.009 0.000 1.102 254 K CA 0.284 56.566 56.287 -0.008 0.000 1.027 254 K CB 0.983 33.478 32.500 -0.008 0.000 0.931 254 K HN 0.046 nan 8.250 nan 0.000 0.557 255 D N 0.852 121.246 120.400 -0.010 0.000 3.077 255 D HA -0.138 4.505 4.640 0.005 0.000 0.212 255 D C -0.377 175.916 176.300 -0.012 0.000 1.125 255 D CA 1.662 55.655 54.000 -0.011 0.000 0.970 255 D CB -1.538 39.256 40.800 -0.010 0.000 1.110 255 D HN 0.415 nan 8.370 nan 0.000 0.419 256 S N -1.986 113.708 115.700 -0.012 0.000 2.643 256 S HA 0.808 5.280 4.470 0.005 0.000 0.270 256 S C -0.517 174.076 174.600 -0.011 0.000 1.166 256 S CA 0.081 58.273 58.200 -0.012 0.000 0.815 256 S CB 3.111 66.304 63.200 -0.011 0.000 1.139 256 S HN 0.532 nan 8.310 nan 0.000 0.472 257 S N -0.345 115.348 115.700 -0.011 0.000 2.643 257 S HA 0.683 5.155 4.470 0.005 0.000 0.270 257 S C -0.834 173.762 174.600 -0.006 0.000 1.166 257 S CA -0.885 57.309 58.200 -0.009 0.000 0.815 257 S CB 0.768 63.961 63.200 -0.012 0.000 1.139 257 S HN 0.912 nan 8.310 nan 0.000 0.472 258 T N 2.251 116.804 114.554 -0.001 0.000 2.888 258 T HA 0.385 4.737 4.350 0.005 0.000 0.301 258 T C 0.263 174.968 174.700 0.009 0.000 1.001 258 T CA 0.129 62.234 62.100 0.008 0.000 1.147 258 T CB 0.674 69.553 68.868 0.018 0.000 0.931 258 T HN 0.690 nan 8.240 nan 0.000 0.541 259 S N 2.814 118.520 115.700 0.009 0.000 2.499 259 S HA 0.523 4.996 4.470 0.005 0.000 0.279 259 S C -0.563 174.055 174.600 0.030 0.000 1.219 259 S CA -0.691 57.514 58.200 0.008 0.000 1.062 259 S CB 0.153 63.350 63.200 -0.005 0.000 0.978 259 S HN 0.890 nan 8.310 nan 0.000 0.489 260 D N 3.057 123.479 120.400 0.036 0.000 2.992 260 D HA 0.042 4.685 4.640 0.005 0.000 0.349 260 D C 0.555 176.889 176.300 0.057 0.000 1.393 260 D CA -0.769 53.271 54.000 0.066 0.000 0.887 260 D CB -0.320 40.542 40.800 0.103 0.000 1.447 260 D HN 0.410 nan 8.370 nan 0.000 0.524 261 L N -0.016 121.247 121.223 0.067 0.000 2.046 261 L HA 0.058 4.401 4.340 0.005 0.000 0.208 261 L C 2.100 179.015 176.870 0.076 0.000 1.077 261 L CA 1.709 56.581 54.840 0.054 0.000 0.747 261 L CB -1.075 41.004 42.059 0.034 0.000 0.896 261 L HN 0.564 nan 8.230 nan 0.000 0.432 262 L N -0.721 120.574 121.223 0.120 0.000 2.056 262 L HA -0.150 4.193 4.340 0.005 0.000 0.207 262 L C 2.742 179.617 176.870 0.007 0.000 1.078 262 L CA 2.138 57.016 54.840 0.063 0.000 0.749 262 L CB -0.930 41.159 42.059 0.049 0.000 0.901 262 L HN 0.568 nan 8.230 nan 0.000 0.433 263 S N -0.847 114.857 115.700 0.007 0.000 2.368 263 S HA -0.094 4.379 4.470 0.005 0.000 0.225 263 S C 2.155 176.725 174.600 -0.049 0.000 1.030 263 S CA 0.864 59.050 58.200 -0.023 0.000 0.999 263 S CB -1.704 61.487 63.200 -0.015 0.000 0.844 263 S HN 0.504 nan 8.310 nan 0.000 0.459 264 G N 2.123 110.899 108.800 -0.039 0.000 2.459 264 G HA2 -0.108 3.855 3.960 0.005 0.000 0.217 264 G HA3 -0.108 3.855 3.960 0.005 0.000 0.217 264 G C 1.508 176.337 174.900 -0.119 0.000 1.183 264 G CA 1.106 46.166 45.100 -0.067 0.000 0.776 264 G HN 0.517 nan 8.290 nan 0.000 0.552 265 L N -0.127 121.040 121.223 -0.094 0.000 2.093 265 L HA 0.058 4.401 4.340 0.005 0.000 0.208 265 L C 2.872 179.621 176.870 -0.201 0.000 1.085 265 L CA 0.318 55.071 54.840 -0.145 0.000 0.755 265 L CB -0.332 41.693 42.059 -0.058 0.000 0.904 265 L HN 0.171 nan 8.230 nan 0.000 0.435 266 L N -0.352 120.791 121.223 -0.133 0.000 2.191 266 L HA -0.177 4.166 4.340 0.005 0.000 0.212 266 L C 2.633 179.405 176.870 -0.164 0.000 1.103 266 L CA 1.452 56.217 54.840 -0.125 0.000 0.769 266 L CB -0.366 41.647 42.059 -0.077 0.000 0.908 266 L HN 0.394 nan 8.230 nan 0.000 0.438 267 S N -0.835 114.757 115.700 -0.181 0.000 2.558 267 S HA 0.208 4.680 4.470 0.005 0.000 0.217 267 S C 0.964 175.393 174.600 -0.287 0.000 0.975 267 S CA -0.035 58.053 58.200 -0.186 0.000 0.912 267 S CB -0.115 63.002 63.200 -0.137 0.000 0.776 267 S HN 0.204 nan 8.310 nan 0.000 0.526 268 A N 1.201 123.740 122.820 -0.468 0.000 2.371 268 A HA 0.635 4.958 4.320 0.005 0.000 0.257 268 A C -0.283 176.885 177.584 -0.692 0.000 1.089 268 A CA -0.394 51.143 52.037 -0.833 0.000 0.794 268 A CB 0.558 18.545 19.000 -1.689 0.000 1.029 268 A HN 0.486 nan 8.150 nan 0.000 0.488 269 V N 2.563 122.154 119.914 -0.539 0.000 2.623 269 V HA 0.259 4.381 4.120 0.005 0.000 0.304 269 V C -0.807 175.304 176.094 0.028 0.000 1.054 269 V CA -0.510 61.646 62.300 -0.239 0.000 0.882 269 V CB 1.137 32.905 31.823 -0.091 0.000 1.002 269 V HN 0.848 nan 8.190 nan 0.000 0.424 270 Y N 2.778 123.213 120.300 0.225 0.000 2.511 270 Y HA 0.104 4.657 4.550 0.005 0.000 0.347 270 Y C 1.901 177.885 175.900 0.140 0.000 1.257 270 Y CA 0.118 58.370 58.100 0.255 0.000 1.469 270 Y CB 0.490 39.045 38.460 0.159 0.000 1.353 270 Y HN 0.534 nan 8.280 nan 0.000 0.617 271 R N 0.335 121.003 120.500 0.281 0.000 2.139 271 R HA -0.238 4.105 4.340 0.005 0.000 0.243 271 R C 1.501 177.877 176.300 0.127 0.000 1.145 271 R CA 1.777 57.967 56.100 0.149 0.000 0.976 271 R CB -0.294 30.062 30.300 0.093 0.000 0.866 271 R HN 0.743 nan 8.270 nan 0.000 0.449 272 D N -1.151 119.342 120.400 0.154 0.000 2.203 272 D HA -0.165 4.478 4.640 0.005 0.000 0.199 272 D C 1.416 177.777 176.300 0.102 0.000 0.997 272 D CA 2.021 56.086 54.000 0.108 0.000 0.863 272 D CB -0.149 40.727 40.800 0.126 0.000 0.928 272 D HN 0.454 nan 8.370 nan 0.000 0.458 273 G N -1.466 107.412 108.800 0.129 0.000 2.268 273 G HA2 -0.280 3.683 3.960 0.005 0.000 0.240 273 G HA3 -0.280 3.683 3.960 0.005 0.000 0.240 273 G C 0.614 175.580 174.900 0.109 0.000 1.010 273 G CA 0.833 45.990 45.100 0.095 0.000 0.618 273 G HN 0.658 nan 8.290 nan 0.000 0.516 274 T N 1.070 115.726 114.554 0.171 0.000 2.868 274 T HA 0.615 4.968 4.350 0.005 0.000 0.292 274 T C -1.990 172.820 174.700 0.182 0.000 1.028 274 T CA -0.839 61.368 62.100 0.179 0.000 1.059 274 T CB 2.388 71.376 68.868 0.200 0.000 0.991 274 T HN 0.310 nan 8.240 nan 0.000 0.531 275 P HA 0.294 nan 4.420 nan 0.000 0.280 275 P C -0.452 176.857 177.300 0.015 0.000 1.272 275 P CA -1.103 61.973 63.100 -0.039 0.000 0.819 275 P CB 0.665 32.339 31.700 -0.045 0.000 1.122 276 M N 1.527 121.024 119.600 -0.171 0.000 2.228 276 M HA 0.190 4.673 4.480 0.005 0.000 0.351 276 M C 0.339 176.672 176.300 0.055 0.000 1.233 276 M CA 0.084 55.373 55.300 -0.018 0.000 1.129 276 M CB 0.378 32.865 32.600 -0.189 0.000 1.604 276 M HN 0.430 nan 8.290 nan 0.000 0.457 277 S N 4.824 120.605 115.700 0.136 0.000 2.614 277 S HA 0.157 4.630 4.470 0.005 0.000 0.265 277 S C 0.997 175.649 174.600 0.086 0.000 1.303 277 S CA -0.926 57.337 58.200 0.105 0.000 1.000 277 S CB 0.919 64.203 63.200 0.139 0.000 0.935 277 S HN 0.983 nan 8.310 nan 0.000 0.551 278 L N 0.725 121.992 121.223 0.074 0.000 2.083 278 L HA -0.164 4.179 4.340 0.005 0.000 0.209 278 L C 2.723 179.646 176.870 0.087 0.000 1.083 278 L CA 2.033 56.907 54.840 0.057 0.000 0.752 278 L CB -0.742 41.345 42.059 0.045 0.000 0.899 278 L HN 0.991 nan 8.230 nan 0.000 0.433 279 H N 0.291 119.380 119.070 0.031 0.000 2.319 279 H HA -0.235 4.323 4.556 0.005 0.000 0.299 279 H C 1.914 177.271 175.328 0.050 0.000 1.092 279 H CA 2.265 58.337 56.048 0.039 0.000 1.302 279 H CB 0.213 30.001 29.762 0.043 0.000 1.373 279 H HN 0.489 nan 8.280 nan 0.000 0.497 280 E N -0.100 120.133 120.200 0.055 0.000 2.051 280 E HA -0.120 4.232 4.350 0.005 0.000 0.192 280 E C 2.570 179.164 176.600 -0.009 0.000 0.991 280 E CA 1.234 57.643 56.400 0.015 0.000 0.799 280 E CB 0.115 29.904 29.700 0.147 0.000 0.748 280 E HN 0.227 nan 8.360 nan 0.000 0.449 281 V N 1.073 120.994 119.914 0.011 0.000 2.287 281 V HA -0.333 3.790 4.120 0.005 0.000 0.248 281 V C 2.518 178.613 176.094 0.003 0.000 1.053 281 V CA 1.759 64.061 62.300 0.002 0.000 1.027 281 V CB -0.493 31.327 31.823 -0.004 0.000 0.646 281 V HN 0.563 nan 8.190 nan 0.000 0.447 282 C N 1.011 120.306 119.300 -0.009 0.000 2.413 282 C HA -0.101 4.362 4.460 0.005 0.000 0.276 282 C C 2.995 177.992 174.990 0.012 0.000 1.236 282 C CA 1.034 60.054 59.018 0.004 0.000 1.735 282 C CB -1.583 26.152 27.740 -0.009 0.000 2.031 282 C HN 0.631 nan 8.230 nan 0.000 0.474 283 G N 0.484 109.246 108.800 -0.062 0.000 2.446 283 G HA2 -0.207 3.756 3.960 0.005 0.000 0.217 283 G HA3 -0.207 3.756 3.960 0.005 0.000 0.217 283 G C 1.540 176.407 174.900 -0.055 0.000 1.168 283 G CA 1.301 46.368 45.100 -0.054 0.000 0.771 283 G HN 0.451 nan 8.290 nan 0.000 0.551 284 M N 0.339 119.898 119.600 -0.068 0.000 2.175 284 M HA 0.132 4.615 4.480 0.005 0.000 0.264 284 M C 2.609 178.918 176.300 0.014 0.000 1.063 284 M CA 0.655 55.908 55.300 -0.077 0.000 1.119 284 M CB -1.056 31.521 32.600 -0.038 0.000 1.377 284 M HN 0.240 nan 8.290 nan 0.000 0.415 285 I N -0.485 120.137 120.570 0.086 0.000 2.179 285 I HA -0.251 3.922 4.170 0.005 0.000 0.242 285 I C 2.335 178.599 176.117 0.246 0.000 1.088 285 I CA 0.912 62.328 61.300 0.194 0.000 1.357 285 I CB -0.405 37.736 38.000 0.235 0.000 1.051 285 I HN 0.019 nan 8.210 nan 0.000 0.409 286 V N 1.137 121.193 119.914 0.236 0.000 2.343 286 V HA -0.313 3.810 4.120 0.005 0.000 0.247 286 V C 2.756 179.084 176.094 0.390 0.000 1.051 286 V CA 1.987 64.490 62.300 0.337 0.000 1.036 286 V CB -1.151 30.867 31.823 0.324 0.000 0.654 286 V HN 0.502 nan 8.190 nan 0.000 0.451 287 A N 0.144 123.080 122.820 0.193 0.000 1.908 287 A HA -0.185 4.138 4.320 0.005 0.000 0.218 287 A C 2.437 180.119 177.584 0.164 0.000 1.181 287 A CA 2.372 54.447 52.037 0.063 0.000 0.627 287 A CB -0.845 17.855 19.000 -0.500 0.000 0.818 287 A HN 0.599 nan 8.150 nan 0.000 0.445 288 A N -0.968 121.924 122.820 0.119 0.000 1.902 288 A HA -0.107 4.216 4.320 0.005 0.000 0.217 288 A C 2.192 179.859 177.584 0.139 0.000 1.181 288 A CA 1.965 54.071 52.037 0.116 0.000 0.623 288 A CB -0.466 18.579 19.000 0.076 0.000 0.818 288 A HN 0.444 nan 8.150 nan 0.000 0.443 289 M N -1.633 118.055 119.600 0.148 0.000 2.086 289 M HA -0.040 4.443 4.480 0.005 0.000 0.261 289 M C 2.014 178.278 176.300 -0.060 0.000 1.067 289 M CA 1.324 56.630 55.300 0.010 0.000 1.116 289 M CB -1.518 31.025 32.600 -0.094 0.000 1.348 289 M HN 0.426 nan 8.290 nan 0.000 0.407 290 F N 0.571 120.544 119.950 0.039 0.000 2.293 290 F HA -0.081 4.449 4.527 0.005 0.000 0.300 290 F C 2.514 178.375 175.800 0.102 0.000 1.086 290 F CA 1.365 59.400 58.000 0.058 0.000 1.375 290 F CB -0.555 38.548 39.000 0.170 0.000 1.045 290 F HN 0.157 nan 8.300 nan 0.000 0.516 291 A N -0.950 122.040 122.820 0.283 0.000 2.030 291 A HA 0.228 4.551 4.320 0.005 0.000 0.215 291 A C 2.346 180.044 177.584 0.190 0.000 1.164 291 A CA 1.312 53.503 52.037 0.256 0.000 0.697 291 A CB -0.973 18.174 19.000 0.245 0.000 0.827 291 A HN 0.356 nan 8.150 nan 0.000 0.457 292 G N -1.368 107.510 108.800 0.129 0.000 2.781 292 G HA2 0.164 4.127 3.960 0.005 0.000 0.208 292 G HA3 0.164 4.127 3.960 0.005 0.000 0.208 292 G C 1.431 176.356 174.900 0.042 0.000 1.099 292 G CA 0.868 46.041 45.100 0.121 0.000 0.776 292 G HN 0.450 nan 8.290 nan 0.000 0.532 293 Q N 0.704 120.468 119.800 -0.059 0.000 1.946 293 Q HA -0.083 4.260 4.340 0.005 0.000 0.199 293 Q C 2.260 178.246 176.000 -0.023 0.000 0.979 293 Q CA 1.533 57.259 55.803 -0.128 0.000 0.834 293 Q CB -0.494 28.050 28.738 -0.324 0.000 0.899 293 Q HN 0.419 nan 8.270 nan 0.000 0.431 294 H N -0.088 118.959 119.070 -0.039 0.000 2.353 294 H HA -0.051 4.507 4.556 0.005 0.000 0.300 294 H C 2.201 177.542 175.328 0.021 0.000 1.090 294 H CA 2.098 58.133 56.048 -0.022 0.000 1.327 294 H CB -0.997 28.761 29.762 -0.006 0.000 1.383 294 H HN 0.621 nan 8.280 nan 0.000 0.508 295 T N -1.566 113.098 114.554 0.184 0.000 2.684 295 T HA -0.133 4.220 4.350 0.005 0.000 0.267 295 T C 2.327 177.105 174.700 0.129 0.000 1.036 295 T CA 1.746 63.941 62.100 0.158 0.000 1.148 295 T CB -0.510 68.462 68.868 0.175 0.000 0.863 295 T HN 0.182 nan 8.240 nan 0.000 0.436 296 S N 1.875 117.632 115.700 0.095 0.000 2.387 296 S HA -0.050 4.422 4.470 0.005 0.000 0.226 296 S C 2.588 177.200 174.600 0.020 0.000 1.026 296 S CA 1.161 59.394 58.200 0.054 0.000 0.972 296 S CB -0.486 62.706 63.200 -0.013 0.000 0.814 296 S HN 0.861 nan 8.310 nan 0.000 0.477 297 S N 1.963 117.667 115.700 0.006 0.000 2.368 297 S HA 0.033 4.506 4.470 0.005 0.000 0.224 297 S C 1.818 176.396 174.600 -0.036 0.000 1.029 297 S CA 0.656 58.836 58.200 -0.034 0.000 0.988 297 S CB -0.700 62.475 63.200 -0.042 0.000 0.838 297 S HN 0.433 nan 8.310 nan 0.000 0.462 298 I N 1.893 122.461 120.570 -0.005 0.000 2.226 298 I HA -0.169 4.004 4.170 0.005 0.000 0.245 298 I C 2.759 178.932 176.117 0.094 0.000 1.100 298 I CA 1.609 62.894 61.300 -0.025 0.000 1.374 298 I CB -0.805 37.219 38.000 0.040 0.000 1.057 298 I HN 0.349 nan 8.210 nan 0.000 0.413 299 T N -0.113 114.536 114.554 0.158 0.000 2.746 299 T HA -0.159 4.194 4.350 0.005 0.000 0.267 299 T C 1.880 176.682 174.700 0.171 0.000 1.039 299 T CA 1.974 64.205 62.100 0.218 0.000 1.142 299 T CB -0.345 68.631 68.868 0.179 0.000 0.866 299 T HN 0.382 nan 8.240 nan 0.000 0.444 300 T N 1.871 116.474 114.554 0.082 0.000 2.708 300 T HA -0.123 4.230 4.350 0.005 0.000 0.266 300 T C 2.301 177.011 174.700 0.017 0.000 1.037 300 T CA 1.734 63.860 62.100 0.043 0.000 1.146 300 T CB -0.763 68.093 68.868 -0.020 0.000 0.865 300 T HN 0.400 nan 8.240 nan 0.000 0.435 301 T N 0.503 115.025 114.554 -0.052 0.000 2.674 301 T HA -0.120 4.233 4.350 0.005 0.000 0.265 301 T C 1.638 176.262 174.700 -0.127 0.000 1.039 301 T CA 1.287 63.294 62.100 -0.156 0.000 1.150 301 T CB -0.621 68.080 68.868 -0.279 0.000 0.864 301 T HN 0.524 nan 8.240 nan 0.000 0.427 302 W N 1.555 122.784 121.300 -0.118 0.000 2.317 302 W HA -0.202 4.461 4.660 0.005 0.000 0.318 302 W C 3.067 179.482 176.519 -0.173 0.000 1.227 302 W CA 0.921 58.153 57.345 -0.188 0.000 1.269 302 W CB -0.576 28.854 29.460 -0.050 0.000 1.155 302 W HN 0.166 nan 8.180 nan 0.000 0.484 303 S N 0.341 116.196 115.700 0.258 0.000 2.368 303 S HA -0.307 4.165 4.470 0.005 0.000 0.226 303 S C 1.700 176.366 174.600 0.110 0.000 1.044 303 S CA 1.952 60.274 58.200 0.203 0.000 1.062 303 S CB -0.720 62.624 63.200 0.241 0.000 0.931 303 S HN 0.248 nan 8.310 nan 0.000 0.440 304 M N 0.620 120.288 119.600 0.113 0.000 2.117 304 M HA -0.093 4.389 4.480 0.005 0.000 0.262 304 M C 2.073 178.399 176.300 0.044 0.000 1.065 304 M CA 1.358 56.742 55.300 0.140 0.000 1.114 304 M CB -0.676 31.856 32.600 -0.113 0.000 1.361 304 M HN 0.260 nan 8.290 nan 0.000 0.408 305 L N -1.024 120.136 121.223 -0.104 0.000 2.042 305 L HA -0.259 4.083 4.340 0.005 0.000 0.210 305 L C 2.678 179.431 176.870 -0.194 0.000 1.076 305 L CA 1.125 55.867 54.840 -0.163 0.000 0.749 305 L CB -1.062 40.845 42.059 -0.254 0.000 0.893 305 L HN 0.380 nan 8.230 nan 0.000 0.432 306 H N -0.155 118.736 119.070 -0.298 0.000 2.326 306 H HA -0.094 4.464 4.556 0.005 0.000 0.301 306 H C 2.417 177.522 175.328 -0.373 0.000 1.081 306 H CA 1.360 57.020 56.048 -0.648 0.000 1.334 306 H CB -0.278 28.346 29.762 -1.896 0.000 1.385 306 H HN 0.291 nan 8.280 nan 0.000 0.504 307 L N 0.823 121.973 121.223 -0.122 0.000 2.131 307 L HA -0.187 4.156 4.340 0.005 0.000 0.210 307 L C 2.694 179.634 176.870 0.116 0.000 1.092 307 L CA 1.324 56.179 54.840 0.025 0.000 0.759 307 L CB -0.297 41.688 42.059 -0.123 0.000 0.903 307 L HN 0.311 nan 8.230 nan 0.000 0.435 308 M N -2.150 117.583 119.600 0.222 0.000 2.514 308 M HA 0.017 4.500 4.480 0.005 0.000 0.258 308 M C 0.881 177.305 176.300 0.206 0.000 1.119 308 M CA 0.475 55.948 55.300 0.288 0.000 1.111 308 M CB -0.435 32.376 32.600 0.352 0.000 1.390 308 M HN 0.037 nan 8.290 nan 0.000 0.475 309 H N 2.622 121.746 119.070 0.089 0.000 2.803 309 H HA 0.173 4.731 4.556 0.004 0.000 0.330 309 H C -1.981 173.407 175.328 0.100 0.000 1.057 309 H CA -0.681 55.416 56.048 0.081 0.000 1.458 309 H CB 0.906 30.711 29.762 0.071 0.000 1.470 309 H HN -0.028 nan 8.280 nan 0.000 0.560 310 P HA -0.165 nan 4.420 nan 0.000 0.218 310 P C 0.842 178.191 177.300 0.082 0.000 1.148 310 P CA 1.822 64.881 63.100 -0.069 0.000 0.822 310 P CB 0.067 31.666 31.700 -0.167 0.000 0.784 311 A N -0.653 122.323 122.820 0.260 0.000 2.178 311 A HA -0.142 4.181 4.320 0.005 0.000 0.218 311 A C 1.610 179.347 177.584 0.255 0.000 1.157 311 A CA 1.398 53.608 52.037 0.289 0.000 0.689 311 A CB -0.865 18.366 19.000 0.386 0.000 0.787 311 A HN 0.180 nan 8.150 nan 0.000 0.465 312 N N -0.890 117.986 118.700 0.294 0.000 2.200 312 N HA 0.103 4.846 4.740 0.005 0.000 0.224 312 N C 1.109 176.744 175.510 0.208 0.000 1.179 312 N CA 0.196 53.450 53.050 0.340 0.000 0.877 312 N CB 0.612 39.428 38.487 0.549 0.000 1.072 312 N HN 0.150 nan 8.380 nan 0.000 0.519 313 V N 1.452 121.436 119.914 0.117 0.000 2.363 313 V HA -0.293 3.829 4.120 0.005 0.000 0.254 313 V C 2.257 178.360 176.094 0.015 0.000 1.074 313 V CA 1.689 64.027 62.300 0.064 0.000 1.069 313 V CB -0.186 31.658 31.823 0.036 0.000 0.659 313 V HN 0.250 nan 8.190 nan 0.000 0.455 314 K N -0.996 119.364 120.400 -0.067 0.000 2.057 314 K HA -0.127 4.195 4.320 0.005 0.000 0.206 314 K C 2.025 178.563 176.600 -0.104 0.000 1.050 314 K CA 1.414 57.615 56.287 -0.143 0.000 0.935 314 K CB -0.689 31.655 32.500 -0.261 0.000 0.715 314 K HN 0.585 nan 8.250 nan 0.000 0.439 315 H N 0.572 119.725 119.070 0.138 0.000 2.389 315 H HA -0.080 4.479 4.556 0.004 0.000 0.299 315 H C 2.077 177.543 175.328 0.230 0.000 1.081 315 H CA 0.834 57.048 56.048 0.278 0.000 1.345 315 H CB -0.377 29.679 29.762 0.491 0.000 1.393 315 H HN 0.022 nan 8.280 nan 0.000 0.520 316 L N 1.581 122.941 121.223 0.228 0.000 2.083 316 L HA -0.133 4.210 4.340 0.005 0.000 0.209 316 L C 2.439 179.318 176.870 0.016 0.000 1.083 316 L CA 1.839 56.712 54.840 0.054 0.000 0.752 316 L CB -0.538 41.515 42.059 -0.010 0.000 0.899 316 L HN 0.149 nan 8.230 nan 0.000 0.433 317 E N -0.347 119.854 120.200 0.002 0.000 2.077 317 E HA -0.183 4.170 4.350 0.005 0.000 0.193 317 E C 2.101 178.648 176.600 -0.089 0.000 0.989 317 E CA 1.463 57.841 56.400 -0.036 0.000 0.800 317 E CB -0.284 29.387 29.700 -0.048 0.000 0.746 317 E HN 0.534 nan 8.360 nan 0.000 0.452 318 A N 0.661 123.373 122.820 -0.181 0.000 1.898 318 A HA -0.118 4.204 4.320 0.005 0.000 0.216 318 A C 2.214 179.617 177.584 -0.302 0.000 1.181 318 A CA 1.418 53.206 52.037 -0.414 0.000 0.620 318 A CB -0.841 17.588 19.000 -0.950 0.000 0.819 318 A HN 0.412 nan 8.150 nan 0.000 0.442 319 L N -0.093 121.101 121.223 -0.049 0.000 2.012 319 L HA -0.174 4.168 4.340 0.005 0.000 0.210 319 L C 2.504 179.433 176.870 0.097 0.000 1.073 319 L CA 2.006 56.968 54.840 0.203 0.000 0.748 319 L CB -0.462 41.773 42.059 0.293 0.000 0.891 319 L HN 0.314 nan 8.230 nan 0.000 0.431 320 R N -0.287 120.243 120.500 0.051 0.000 2.081 320 R HA -0.214 4.129 4.340 0.005 0.000 0.235 320 R C 2.385 178.682 176.300 -0.004 0.000 1.131 320 R CA 1.676 57.808 56.100 0.054 0.000 0.960 320 R CB -0.471 29.861 30.300 0.053 0.000 0.856 320 R HN 0.421 nan 8.270 nan 0.000 0.436 321 K N 1.200 121.572 120.400 -0.048 0.000 2.074 321 K HA -0.236 4.087 4.320 0.005 0.000 0.209 321 K C 2.068 178.601 176.600 -0.112 0.000 1.048 321 K CA 1.857 58.095 56.287 -0.082 0.000 0.926 321 K CB 0.012 32.448 32.500 -0.107 0.000 0.713 321 K HN 0.211 nan 8.250 nan 0.000 0.444 322 E N 0.813 120.955 120.200 -0.097 0.000 2.028 322 E HA -0.163 4.190 4.350 0.005 0.000 0.190 322 E C 2.074 178.500 176.600 -0.290 0.000 0.984 322 E CA 1.350 57.669 56.400 -0.134 0.000 0.800 322 E CB -0.223 29.483 29.700 0.010 0.000 0.758 322 E HN 0.549 nan 8.360 nan 0.000 0.448 323 I N -1.601 118.915 120.570 -0.092 0.000 2.761 323 I HA -0.013 4.160 4.170 0.005 0.000 0.261 323 I C 1.456 177.527 176.117 -0.076 0.000 1.198 323 I CA 0.960 62.252 61.300 -0.013 0.000 1.482 323 I CB -0.135 38.015 38.000 0.251 0.000 1.100 323 I HN -0.027 nan 8.210 nan 0.000 0.445 324 E N 1.237 121.384 120.200 -0.089 0.000 2.511 324 E HA -0.050 4.303 4.350 0.005 0.000 0.196 324 E C 0.974 177.506 176.600 -0.114 0.000 1.066 324 E CA 0.134 56.507 56.400 -0.046 0.000 0.871 324 E CB 0.116 29.811 29.700 -0.009 0.000 0.863 324 E HN 0.515 nan 8.360 nan 0.000 0.520 325 E N -0.157 119.862 120.200 -0.301 0.000 2.445 325 E HA 0.079 4.432 4.350 0.005 0.000 0.189 325 E C -0.263 176.180 176.600 -0.261 0.000 1.069 325 E CA 0.209 56.427 56.400 -0.303 0.000 0.871 325 E CB 0.070 29.557 29.700 -0.356 0.000 0.991 325 E HN 0.198 nan 8.360 nan 0.000 0.481 326 F N 1.504 121.485 119.950 0.053 0.000 2.523 326 F HA 0.368 4.898 4.527 0.005 0.000 0.329 326 F C -1.513 174.318 175.800 0.052 0.000 1.061 326 F CA -2.530 55.502 58.000 0.053 0.000 0.967 326 F CB 0.944 39.981 39.000 0.062 0.000 1.218 326 F HN -0.162 nan 8.300 nan 0.000 0.480 327 P HA 0.102 nan 4.420 nan 0.000 0.272 327 P C 0.206 177.595 177.300 0.148 0.000 1.240 327 P CA -0.071 63.125 63.100 0.160 0.000 0.791 327 P CB 0.743 32.516 31.700 0.120 0.000 0.978 328 A N 1.907 124.792 122.820 0.108 0.000 1.916 328 A HA -0.258 4.064 4.320 0.005 0.000 0.224 328 A C 1.169 178.808 177.584 0.091 0.000 1.366 328 A CA 1.738 53.830 52.037 0.093 0.000 0.692 328 A CB -1.365 17.677 19.000 0.071 0.000 0.841 328 A HN 0.745 nan 8.150 nan 0.000 0.480 329 Q N -0.345 119.502 119.800 0.077 0.000 2.278 329 Q HA 0.578 4.920 4.340 0.005 0.000 0.257 329 Q C -0.912 175.116 176.000 0.046 0.000 0.928 329 Q CA -0.487 55.354 55.803 0.064 0.000 0.932 329 Q CB 1.381 30.153 28.738 0.055 0.000 1.221 329 Q HN 0.549 nan 8.270 nan 0.000 0.434 330 L N 2.564 123.802 121.223 0.025 0.000 2.453 330 L HA 0.269 4.612 4.340 0.005 0.000 0.261 330 L C 0.208 177.061 176.870 -0.028 0.000 1.179 330 L CA -0.379 54.433 54.840 -0.048 0.000 0.813 330 L CB 0.229 42.242 42.059 -0.075 0.000 1.110 330 L HN 0.738 nan 8.230 nan 0.000 0.466 331 N N -0.952 117.707 118.700 -0.067 0.000 2.629 331 N HA 0.122 4.865 4.740 0.005 0.000 0.279 331 N C 0.375 175.901 175.510 0.026 0.000 1.344 331 N CA -0.876 52.182 53.050 0.014 0.000 0.789 331 N CB 0.263 38.773 38.487 0.038 0.000 1.508 331 N HN 0.525 nan 8.380 nan 0.000 0.516 332 Y N 0.285 120.584 120.300 -0.002 0.000 2.181 332 Y HA -0.255 4.297 4.550 0.004 0.000 0.284 332 Y C 1.154 177.059 175.900 0.008 0.000 1.179 332 Y CA 2.164 60.284 58.100 0.033 0.000 1.179 332 Y CB -0.267 38.229 38.460 0.059 0.000 0.973 332 Y HN 0.536 nan 8.280 nan 0.000 0.519 333 N N 0.152 118.855 118.700 0.006 0.000 2.250 333 N HA -0.153 4.590 4.740 0.005 0.000 0.181 333 N C 1.325 176.743 175.510 -0.153 0.000 1.017 333 N CA 1.113 54.124 53.050 -0.064 0.000 0.866 333 N CB -0.476 38.042 38.487 0.052 0.000 0.985 333 N HN 0.480 nan 8.380 nan 0.000 0.429 334 N N 1.066 119.628 118.700 -0.231 0.000 2.043 334 N HA -0.098 4.645 4.740 0.005 0.000 0.193 334 N C 1.924 177.210 175.510 -0.375 0.000 1.037 334 N CA 0.924 53.668 53.050 -0.510 0.000 0.851 334 N CB -0.550 37.382 38.487 -0.924 0.000 1.027 334 N HN 0.037 nan 8.380 nan 0.000 0.422 335 V N 1.401 121.143 119.914 -0.287 0.000 2.407 335 V HA -0.078 4.045 4.120 0.005 0.000 0.245 335 V C 2.302 178.311 176.094 -0.142 0.000 1.041 335 V CA 1.095 63.296 62.300 -0.166 0.000 1.040 335 V CB -0.288 31.471 31.823 -0.107 0.000 0.671 335 V HN 0.235 nan 8.190 nan 0.000 0.455 336 M N -0.373 119.060 119.600 -0.279 0.000 2.288 336 M HA 0.000 4.483 4.480 0.005 0.000 0.266 336 M C 1.178 177.386 176.300 -0.154 0.000 1.072 336 M CA 1.375 56.507 55.300 -0.280 0.000 1.132 336 M CB -0.714 31.500 32.600 -0.643 0.000 1.386 336 M HN 0.359 nan 8.290 nan 0.000 0.432 337 D N -0.714 119.613 120.400 -0.122 0.000 2.498 337 D HA 0.099 4.742 4.640 0.005 0.000 0.223 337 D C 0.509 176.831 176.300 0.036 0.000 1.125 337 D CA 0.293 54.271 54.000 -0.036 0.000 0.835 337 D CB 0.523 41.304 40.800 -0.031 0.000 1.086 337 D HN 0.402 nan 8.370 nan 0.000 0.510 338 E N -0.091 120.155 120.200 0.077 0.000 2.758 338 E HA 0.299 4.652 4.350 0.005 0.000 0.215 338 E C 0.258 177.050 176.600 0.320 0.000 0.985 338 E CA 0.008 56.538 56.400 0.217 0.000 1.102 338 E CB 1.025 30.940 29.700 0.359 0.000 1.042 338 E HN -0.009 nan 8.360 nan 0.000 0.480 339 M N 1.627 121.348 119.600 0.202 0.000 3.101 339 M HA 0.193 4.676 4.480 0.005 0.000 0.307 339 M C -2.043 174.343 176.300 0.143 0.000 1.315 339 M CA -1.469 53.961 55.300 0.217 0.000 0.734 339 M CB 0.969 33.690 32.600 0.203 0.000 1.392 339 M HN -0.079 nan 8.290 nan 0.000 0.496 340 P HA -0.146 nan 4.420 nan 0.000 0.216 340 P C 1.334 178.694 177.300 0.101 0.000 1.153 340 P CA 1.290 64.444 63.100 0.091 0.000 0.844 340 P CB 0.032 31.783 31.700 0.085 0.000 0.787 341 F N 1.424 121.386 119.950 0.020 0.000 2.186 341 F HA -0.035 4.494 4.527 0.004 0.000 0.299 341 F C 2.382 178.197 175.800 0.024 0.000 1.090 341 F CA 1.396 59.398 58.000 0.002 0.000 1.307 341 F CB -0.866 38.141 39.000 0.012 0.000 1.019 341 F HN -0.100 nan 8.300 nan 0.000 0.489 342 A N -0.313 122.566 122.820 0.098 0.000 1.933 342 A HA -0.225 4.098 4.320 0.005 0.000 0.218 342 A C 2.205 179.779 177.584 -0.016 0.000 1.175 342 A CA 1.742 53.815 52.037 0.060 0.000 0.628 342 A CB -0.954 18.143 19.000 0.162 0.000 0.814 342 A HN 0.531 nan 8.150 nan 0.000 0.444 343 E N -0.319 119.876 120.200 -0.010 0.000 2.077 343 E HA -0.213 4.139 4.350 0.005 0.000 0.193 343 E C 2.272 178.807 176.600 -0.108 0.000 0.989 343 E CA 1.163 57.549 56.400 -0.024 0.000 0.800 343 E CB -0.090 29.608 29.700 -0.003 0.000 0.746 343 E HN 0.586 nan 8.360 nan 0.000 0.452 344 R N -0.260 120.109 120.500 -0.218 0.000 2.081 344 R HA -0.133 4.209 4.340 0.005 0.000 0.235 344 R C 2.592 178.631 176.300 -0.434 0.000 1.131 344 R CA 1.426 57.317 56.100 -0.348 0.000 0.960 344 R CB -0.468 29.567 30.300 -0.441 0.000 0.856 344 R HN 0.339 nan 8.270 nan 0.000 0.436 345 C N 0.040 119.056 119.300 -0.473 0.000 2.398 345 C HA -0.162 4.301 4.460 0.005 0.000 0.276 345 C C 2.942 177.988 174.990 0.093 0.000 1.222 345 C CA 0.998 59.902 59.018 -0.191 0.000 1.746 345 C CB -1.054 26.670 27.740 -0.026 0.000 2.039 345 C HN 0.616 nan 8.230 nan 0.000 0.470 346 A N 0.088 122.944 122.820 0.061 0.000 1.873 346 A HA -0.158 4.165 4.320 0.005 0.000 0.215 346 A C 2.271 179.921 177.584 0.109 0.000 1.186 346 A CA 1.346 53.466 52.037 0.138 0.000 0.616 346 A CB -0.573 18.508 19.000 0.134 0.000 0.823 346 A HN 0.638 nan 8.150 nan 0.000 0.442 347 R N -0.850 119.652 120.500 0.004 0.000 2.081 347 R HA -0.169 4.174 4.340 0.005 0.000 0.235 347 R C 2.215 178.421 176.300 -0.156 0.000 1.131 347 R CA 1.653 57.702 56.100 -0.085 0.000 0.960 347 R CB -0.173 29.951 30.300 -0.294 0.000 0.856 347 R HN 0.619 nan 8.270 nan 0.000 0.436 348 E N 0.261 120.327 120.200 -0.223 0.000 2.208 348 E HA -0.060 4.293 4.350 0.005 0.000 0.193 348 E C 1.646 178.221 176.600 -0.041 0.000 0.988 348 E CA 1.304 57.511 56.400 -0.323 0.000 0.828 348 E CB 0.066 29.329 29.700 -0.728 0.000 0.763 348 E HN 0.073 nan 8.360 nan 0.000 0.478 349 S N 0.127 115.974 115.700 0.245 0.000 2.356 349 S HA -0.130 4.343 4.470 0.005 0.000 0.223 349 S C 1.939 176.563 174.600 0.040 0.000 1.032 349 S CA 1.347 59.699 58.200 0.253 0.000 1.005 349 S CB -0.337 63.086 63.200 0.371 0.000 0.867 349 S HN 0.308 nan 8.310 nan 0.000 0.449 350 I N 1.214 121.836 120.570 0.087 0.000 2.226 350 I HA -0.180 3.992 4.170 0.005 0.000 0.245 350 I C 2.801 178.982 176.117 0.106 0.000 1.100 350 I CA 1.073 62.417 61.300 0.074 0.000 1.374 350 I CB -0.313 37.715 38.000 0.048 0.000 1.057 350 I HN 0.179 nan 8.210 nan 0.000 0.413 351 R N 1.190 121.753 120.500 0.105 0.000 2.080 351 R HA -0.211 4.132 4.340 0.005 0.000 0.236 351 R C 2.450 178.650 176.300 -0.166 0.000 1.137 351 R CA 1.884 57.898 56.100 -0.143 0.000 0.943 351 R CB -0.367 29.703 30.300 -0.383 0.000 0.846 351 R HN 0.300 nan 8.270 nan 0.000 0.431 352 R N -0.196 120.200 120.500 -0.173 0.000 2.090 352 R HA -0.052 4.291 4.340 0.005 0.000 0.228 352 R C -0.209 176.044 176.300 -0.079 0.000 1.110 352 R CA 1.441 57.435 56.100 -0.177 0.000 0.973 352 R CB 0.265 30.473 30.300 -0.153 0.000 0.869 352 R HN 0.173 nan 8.270 nan 0.000 0.440 353 D N 1.325 121.608 120.400 -0.195 0.000 2.552 353 D HA 0.209 4.852 4.640 0.005 0.000 0.285 353 D C -2.600 173.687 176.300 -0.021 0.000 1.206 353 D CA -1.299 52.580 54.000 -0.202 0.000 0.826 353 D CB 1.733 42.040 40.800 -0.821 0.000 1.179 353 D HN 0.196 nan 8.370 nan 0.000 0.508 354 P HA 0.141 nan 4.420 nan 0.000 0.271 354 P C -2.090 175.267 177.300 0.095 0.000 1.220 354 P CA -0.999 62.132 63.100 0.051 0.000 0.768 354 P CB 1.195 32.884 31.700 -0.020 0.000 0.848 355 P HA 0.028 nan 4.420 nan 0.000 0.220 355 P C 0.195 177.575 177.300 0.133 0.000 1.152 355 P CA 1.271 64.461 63.100 0.150 0.000 0.812 355 P CB 0.236 32.023 31.700 0.145 0.000 0.792 356 L N -0.203 121.076 121.223 0.094 0.000 2.276 356 L HA 0.249 4.591 4.340 0.005 0.000 0.286 356 L C 1.413 178.312 176.870 0.048 0.000 1.024 356 L CA -0.497 54.400 54.840 0.095 0.000 0.826 356 L CB 1.293 43.418 42.059 0.111 0.000 1.211 356 L HN -0.126 nan 8.230 nan 0.000 0.422 357 L N 2.996 124.262 121.223 0.072 0.000 2.131 357 L HA 0.128 4.471 4.340 0.005 0.000 0.206 357 L C 0.510 177.384 176.870 0.007 0.000 1.087 357 L CA 1.086 55.953 54.840 0.045 0.000 0.767 357 L CB -0.001 42.112 42.059 0.090 0.000 0.917 357 L HN 0.591 nan 8.230 nan 0.000 0.441 358 M N 0.762 120.373 119.600 0.018 0.000 2.224 358 M HA 0.383 4.866 4.480 0.005 0.000 0.281 358 M C -1.328 174.945 176.300 -0.045 0.000 1.025 358 M CA -0.163 55.117 55.300 -0.033 0.000 0.954 358 M CB 2.859 35.458 32.600 -0.001 0.000 1.639 358 M HN -0.069 nan 8.290 nan 0.000 0.461 359 L N 4.365 125.525 121.223 -0.106 0.000 2.295 359 L HA 0.693 5.035 4.340 0.005 0.000 0.285 359 L C -0.444 176.433 176.870 0.012 0.000 1.035 359 L CA -0.349 54.483 54.840 -0.013 0.000 0.806 359 L CB 1.480 43.569 42.059 0.051 0.000 1.214 359 L HN 0.705 nan 8.230 nan 0.000 0.426 360 M N 3.448 123.129 119.600 0.136 0.000 2.619 360 M HA 0.664 5.146 4.480 0.005 0.000 0.297 360 M C -0.914 175.447 176.300 0.102 0.000 1.229 360 M CA -0.879 54.507 55.300 0.142 0.000 0.860 360 M CB 2.936 35.520 32.600 -0.026 0.000 1.741 360 M HN 0.449 nan 8.290 nan 0.000 0.462 361 R N 1.014 121.546 120.500 0.054 0.000 2.739 361 R HA 0.532 4.874 4.340 0.005 0.000 0.271 361 R C -1.544 174.725 176.300 -0.052 0.000 1.010 361 R CA -1.030 55.022 56.100 -0.080 0.000 0.897 361 R CB 2.297 32.441 30.300 -0.260 0.000 1.236 361 R HN 0.551 nan 8.270 nan 0.000 0.466 362 K N 0.684 121.051 120.400 -0.054 0.000 2.156 362 K HA 0.345 4.668 4.320 0.005 0.000 0.271 362 K C -0.740 175.843 176.600 -0.028 0.000 0.995 362 K CA -0.465 55.803 56.287 -0.032 0.000 0.890 362 K CB 1.382 33.871 32.500 -0.018 0.000 1.073 362 K HN 0.325 nan 8.250 nan 0.000 0.454 363 V N 6.824 126.728 119.914 -0.016 0.000 2.405 363 V HA 0.073 4.196 4.120 0.005 0.000 0.264 363 V C 0.875 176.971 176.094 0.003 0.000 1.048 363 V CA -0.219 62.074 62.300 -0.012 0.000 0.966 363 V CB 0.924 32.746 31.823 -0.002 0.000 1.015 363 V HN 0.877 nan 8.190 nan 0.000 0.477 364 M N 3.260 122.863 119.600 0.006 0.000 2.510 364 M HA 0.381 4.864 4.480 0.005 0.000 0.256 364 M C 0.611 176.923 176.300 0.021 0.000 1.132 364 M CA 0.519 55.833 55.300 0.024 0.000 1.105 364 M CB 0.117 32.745 32.600 0.047 0.000 1.375 364 M HN 0.689 nan 8.290 nan 0.000 0.477 365 A N 0.316 123.143 122.820 0.013 0.000 2.547 365 A HA 0.511 4.833 4.320 0.005 0.000 0.297 365 A C -1.247 176.345 177.584 0.013 0.000 1.056 365 A CA -0.929 51.117 52.037 0.014 0.000 0.688 365 A CB 0.856 19.865 19.000 0.014 0.000 1.282 365 A HN 0.159 nan 8.150 nan 0.000 0.400 366 D N 0.317 120.728 120.400 0.018 0.000 2.601 366 D HA 0.278 4.921 4.640 0.005 0.000 0.229 366 D C -0.280 176.034 176.300 0.024 0.000 1.140 366 D CA 1.143 55.157 54.000 0.023 0.000 0.862 366 D CB 0.685 41.501 40.800 0.027 0.000 1.192 366 D HN 0.300 nan 8.370 nan 0.000 0.480 367 V N 2.284 122.217 119.914 0.031 0.000 2.760 367 V HA 0.254 4.377 4.120 0.005 0.000 0.309 367 V C -0.705 175.420 176.094 0.052 0.000 1.077 367 V CA -0.938 61.382 62.300 0.033 0.000 0.910 367 V CB 2.090 33.926 31.823 0.021 0.000 1.008 367 V HN 0.494 nan 8.190 nan 0.000 0.424 368 K N 4.554 124.985 120.400 0.051 0.000 2.227 368 K HA 0.814 5.136 4.320 0.005 0.000 0.280 368 K C -1.297 175.349 176.600 0.077 0.000 1.041 368 K CA -0.612 55.712 56.287 0.062 0.000 0.905 368 K CB 1.753 34.279 32.500 0.044 0.000 1.068 368 K HN 0.295 nan 8.250 nan 0.000 0.470 369 V N 2.562 122.540 119.914 0.106 0.000 2.612 369 V HA 0.439 4.562 4.120 0.005 0.000 0.301 369 V C 0.829 177.008 176.094 0.142 0.000 1.059 369 V CA -0.125 62.251 62.300 0.127 0.000 0.886 369 V CB 0.975 32.886 31.823 0.148 0.000 1.007 369 V HN 1.134 nan 8.190 nan 0.000 0.426 370 G N 4.805 113.665 108.800 0.099 0.000 2.634 370 G HA2 -0.312 3.651 3.960 0.005 0.000 0.309 370 G HA3 -0.312 3.651 3.960 0.005 0.000 0.309 370 G C 0.852 175.721 174.900 -0.052 0.000 1.265 370 G CA 0.875 46.002 45.100 0.045 0.000 0.998 370 G HN 1.837 nan 8.290 nan 0.000 0.551 371 S N -0.116 115.437 115.700 -0.245 0.000 2.573 371 S HA 0.627 5.100 4.470 0.005 0.000 0.244 371 S C 0.052 174.347 174.600 -0.508 0.000 0.984 371 S CA -0.013 57.965 58.200 -0.370 0.000 1.001 371 S CB -0.148 62.798 63.200 -0.423 0.000 0.788 371 S HN 0.667 nan 8.310 nan 0.000 0.456 372 Y N -0.812 119.509 120.300 0.034 0.000 2.602 372 Y HA 0.692 5.245 4.550 0.005 0.000 0.342 372 Y C -0.201 175.718 175.900 0.031 0.000 1.029 372 Y CA -1.445 56.676 58.100 0.034 0.000 1.080 372 Y CB 1.553 40.037 38.460 0.040 0.000 1.284 372 Y HN -0.079 nan 8.280 nan 0.000 0.485 373 V N 2.414 122.461 119.914 0.222 0.000 2.459 373 V HA 0.406 4.529 4.120 0.005 0.000 0.295 373 V C -0.830 175.328 176.094 0.107 0.000 1.029 373 V CA -0.885 61.491 62.300 0.127 0.000 0.874 373 V CB 1.696 33.570 31.823 0.084 0.000 0.985 373 V HN 0.512 nan 8.190 nan 0.000 0.438 374 V N 8.085 128.046 119.914 0.078 0.000 2.333 374 V HA 0.357 4.479 4.120 0.005 0.000 0.274 374 V C -2.053 174.062 176.094 0.036 0.000 1.028 374 V CA -1.760 60.569 62.300 0.047 0.000 0.851 374 V CB 1.383 33.230 31.823 0.039 0.000 1.000 374 V HN 0.727 nan 8.190 nan 0.000 0.456 375 P HA 0.117 nan 4.420 nan 0.000 0.272 375 P C -0.265 177.047 177.300 0.020 0.000 1.230 375 P CA -0.563 62.553 63.100 0.026 0.000 0.788 375 P CB 0.829 32.544 31.700 0.025 0.000 0.949 376 K N 0.727 121.138 120.400 0.019 0.000 2.527 376 K HA 0.099 4.422 4.320 0.005 0.000 0.278 376 K C 1.201 177.810 176.600 0.015 0.000 0.981 376 K CA 1.305 57.601 56.287 0.016 0.000 1.009 376 K CB -0.666 31.844 32.500 0.017 0.000 0.895 376 K HN 0.807 nan 8.250 nan 0.000 0.493 377 G N 3.049 111.857 108.800 0.013 0.000 2.317 377 G HA2 -0.231 3.732 3.960 0.005 0.000 0.227 377 G HA3 -0.231 3.732 3.960 0.005 0.000 0.227 377 G C -0.208 174.701 174.900 0.014 0.000 1.042 377 G CA 0.193 45.301 45.100 0.013 0.000 0.623 377 G HN 0.718 nan 8.290 nan 0.000 0.509 378 D N 0.622 121.031 120.400 0.015 0.000 2.400 378 D HA 0.463 5.106 4.640 0.005 0.000 0.238 378 D C 0.881 177.189 176.300 0.013 0.000 1.157 378 D CA 0.122 54.132 54.000 0.017 0.000 0.889 378 D CB 0.639 41.447 40.800 0.013 0.000 1.199 378 D HN 0.360 nan 8.370 nan 0.000 0.436 379 I N 2.194 122.778 120.570 0.025 0.000 2.325 379 I HA 0.209 4.381 4.170 0.005 0.000 0.291 379 I C 0.280 176.411 176.117 0.023 0.000 1.019 379 I CA -0.336 60.976 61.300 0.020 0.000 1.302 379 I CB 0.781 38.811 38.000 0.051 0.000 1.401 379 I HN 0.185 nan 8.210 nan 0.000 0.485 380 I N 6.303 126.899 120.570 0.043 0.000 2.437 380 I HA 0.702 4.875 4.170 0.005 0.000 0.298 380 I C -0.343 175.869 176.117 0.159 0.000 0.984 380 I CA -0.270 61.078 61.300 0.080 0.000 1.214 380 I CB 1.257 39.327 38.000 0.117 0.000 1.365 380 I HN 0.661 nan 8.210 nan 0.000 0.469 381 A N 6.407 129.223 122.820 -0.006 0.000 2.414 381 A HA 0.622 4.944 4.320 0.005 0.000 0.306 381 A C -1.560 175.694 177.584 -0.550 0.000 1.054 381 A CA -0.458 51.452 52.037 -0.211 0.000 0.724 381 A CB 1.468 20.352 19.000 -0.194 0.000 1.267 381 A HN 0.772 nan 8.150 nan 0.000 0.418 382 C N 1.740 120.400 119.300 -1.066 0.000 2.364 382 C HA 0.779 5.241 4.460 0.005 0.000 0.324 382 C C 0.283 174.954 174.990 -0.532 0.000 1.234 382 C CA -0.248 58.218 59.018 -0.920 0.000 1.417 382 C CB 0.366 27.134 27.740 -1.620 0.000 2.101 382 C HN 0.960 nan 8.230 nan 0.000 0.466 383 S N 6.409 121.937 115.700 -0.287 0.000 2.448 383 S HA 0.459 4.932 4.470 0.005 0.000 0.320 383 S C -1.648 172.826 174.600 -0.209 0.000 1.071 383 S CA -1.139 56.950 58.200 -0.184 0.000 1.113 383 S CB 1.203 64.351 63.200 -0.086 0.000 0.972 383 S HN 0.704 nan 8.310 nan 0.000 0.465 384 P HA -0.094 nan 4.420 nan 0.000 0.218 384 P C 1.479 178.414 177.300 -0.609 0.000 1.148 384 P CA 0.431 63.136 63.100 -0.657 0.000 0.822 384 P CB 0.135 31.513 31.700 -0.537 0.000 0.784 385 L N -1.028 120.058 121.223 -0.228 0.000 1.994 385 L HA -0.131 4.212 4.340 0.005 0.000 0.208 385 L C 2.181 179.078 176.870 0.044 0.000 1.071 385 L CA 1.785 56.591 54.840 -0.056 0.000 0.745 385 L CB -1.510 40.513 42.059 -0.061 0.000 0.892 385 L HN -0.132 nan 8.230 nan 0.000 0.431 386 L N -1.043 120.184 121.223 0.007 0.000 1.988 386 L HA -0.167 4.176 4.340 0.005 0.000 0.207 386 L C 2.550 179.516 176.870 0.161 0.000 1.071 386 L CA 2.112 57.000 54.840 0.080 0.000 0.744 386 L CB -0.870 41.234 42.059 0.075 0.000 0.893 386 L HN 0.298 nan 8.230 nan 0.000 0.433 387 S N -1.021 114.764 115.700 0.143 0.000 2.387 387 S HA -0.235 4.238 4.470 0.005 0.000 0.230 387 S C 1.782 176.640 174.600 0.429 0.000 1.035 387 S CA 1.456 59.827 58.200 0.285 0.000 1.014 387 S CB -0.684 62.759 63.200 0.404 0.000 0.836 387 S HN 0.570 nan 8.310 nan 0.000 0.466 388 H N 0.234 119.391 119.070 0.145 0.000 2.559 388 H HA 0.120 4.678 4.556 0.004 0.000 0.273 388 H C 1.007 176.162 175.328 -0.288 0.000 1.000 388 H CA 0.582 56.533 56.048 -0.162 0.000 1.195 388 H CB -0.206 29.356 29.762 -0.333 0.000 1.368 388 H HN 0.564 nan 8.280 nan 0.000 0.592 389 H N -0.585 118.591 119.070 0.177 0.000 2.528 389 H HA 0.093 4.652 4.556 0.004 0.000 0.282 389 H C -0.181 175.247 175.328 0.168 0.000 1.097 389 H CA -0.212 55.919 56.048 0.140 0.000 1.121 389 H CB 0.478 30.279 29.762 0.067 0.000 1.590 389 H HN 0.317 nan 8.280 nan 0.000 0.553 390 D N 1.275 121.851 120.400 0.294 0.000 2.339 390 D HA -0.001 4.642 4.640 0.005 0.000 0.256 390 D C 1.028 177.425 176.300 0.161 0.000 1.214 390 D CA -0.023 54.097 54.000 0.201 0.000 0.877 390 D CB 0.952 41.855 40.800 0.171 0.000 1.111 390 D HN 0.193 nan 8.370 nan 0.000 0.478 391 E N 2.483 122.751 120.200 0.114 0.000 2.204 391 E HA -0.221 4.132 4.350 0.005 0.000 0.195 391 E C 1.363 177.987 176.600 0.040 0.000 0.990 391 E CA 0.656 57.107 56.400 0.083 0.000 0.821 391 E CB 0.217 29.958 29.700 0.067 0.000 0.750 391 E HN 0.688 nan 8.360 nan 0.000 0.477 392 E N 0.525 120.737 120.200 0.020 0.000 2.028 392 E HA -0.153 4.200 4.350 0.005 0.000 0.190 392 E C 2.037 178.570 176.600 -0.112 0.000 0.984 392 E CA 0.927 57.315 56.400 -0.021 0.000 0.800 392 E CB -0.055 29.652 29.700 0.012 0.000 0.758 392 E HN 0.199 nan 8.360 nan 0.000 0.448 393 A N 0.172 122.883 122.820 -0.180 0.000 1.969 393 A HA -0.037 4.286 4.320 0.005 0.000 0.218 393 A C 0.583 177.682 177.584 -0.807 0.000 1.169 393 A CA 0.824 52.560 52.037 -0.502 0.000 0.635 393 A CB -0.131 18.548 19.000 -0.536 0.000 0.810 393 A HN 0.294 nan 8.150 nan 0.000 0.445 394 F N -0.549 119.382 119.950 -0.032 0.000 2.809 394 F HA 0.339 4.869 4.527 0.005 0.000 0.369 394 F C -2.799 172.973 175.800 -0.047 0.000 1.225 394 F CA -2.279 55.685 58.000 -0.060 0.000 1.201 394 F CB 1.359 40.303 39.000 -0.094 0.000 1.527 394 F HN -0.101 nan 8.300 nan 0.000 0.565 395 P HA -0.004 nan 4.420 nan 0.000 0.266 395 P C -0.192 177.142 177.300 0.056 0.000 1.195 395 P CA 0.573 63.702 63.100 0.049 0.000 0.768 395 P CB 0.382 32.092 31.700 0.017 0.000 0.838 396 E N 1.790 122.022 120.200 0.053 0.000 2.230 396 E HA -0.183 4.170 4.350 0.005 0.000 0.206 396 E C -1.347 175.279 176.600 0.044 0.000 1.309 396 E CA -0.142 56.287 56.400 0.049 0.000 0.697 396 E CB -0.963 28.760 29.700 0.038 0.000 1.146 396 E HN 0.524 nan 8.360 nan 0.000 0.363 397 P HA -0.184 nan 4.420 nan 0.000 0.219 397 P C 1.023 178.299 177.300 -0.040 0.000 1.146 397 P CA 0.976 64.055 63.100 -0.035 0.000 0.808 397 P CB 0.229 31.908 31.700 -0.035 0.000 0.779 398 R N -0.241 120.308 120.500 0.081 0.000 2.316 398 R HA 0.019 4.362 4.340 0.005 0.000 0.202 398 R C 1.165 177.496 176.300 0.051 0.000 1.029 398 R CA 0.155 56.312 56.100 0.094 0.000 1.018 398 R CB -1.064 29.304 30.300 0.113 0.000 0.888 398 R HN 0.160 nan 8.270 nan 0.000 0.471 399 R N 0.410 120.930 120.500 0.032 0.000 2.234 399 R HA 0.001 4.344 4.340 0.005 0.000 0.324 399 R C -1.164 175.147 176.300 0.019 0.000 1.054 399 R CA -0.466 55.660 56.100 0.044 0.000 0.912 399 R CB -0.036 30.288 30.300 0.041 0.000 1.030 399 R HN -0.002 nan 8.270 nan 0.000 0.455 400 W N 5.905 127.089 121.300 -0.193 0.000 2.485 400 W HA 0.212 4.875 4.660 0.004 0.000 0.315 400 W C -0.794 175.587 176.519 -0.231 0.000 1.304 400 W CA -0.168 56.975 57.345 -0.336 0.000 1.345 400 W CB 0.601 29.668 29.460 -0.656 0.000 1.368 400 W HN 0.548 nan 8.180 nan 0.000 0.497 401 D N 8.384 128.410 120.400 -0.623 0.000 2.358 401 D HA 0.269 4.912 4.640 0.005 0.000 0.253 401 D C -1.793 173.987 176.300 -0.867 0.000 1.288 401 D CA -2.314 51.317 54.000 -0.615 0.000 0.950 401 D CB 1.839 42.500 40.800 -0.232 0.000 1.197 401 D HN 0.080 nan 8.370 nan 0.000 0.550 402 P HA -0.088 nan 4.420 nan 0.000 0.221 402 P C 0.618 177.590 177.300 -0.548 0.000 1.145 402 P CA 0.881 63.349 63.100 -1.053 0.000 0.795 402 P CB 0.344 31.250 31.700 -1.323 0.000 0.775 403 E N -0.178 119.819 120.200 -0.339 0.000 2.502 403 E HA -0.034 4.319 4.350 0.005 0.000 0.194 403 E C 1.028 177.554 176.600 -0.122 0.000 1.062 403 E CA 0.005 56.339 56.400 -0.111 0.000 0.867 403 E CB -0.185 29.537 29.700 0.037 0.000 0.888 403 E HN 0.474 nan 8.360 nan 0.000 0.510 404 R N 1.709 122.099 120.500 -0.182 0.000 2.637 404 R HA 0.185 4.528 4.340 0.005 0.000 0.269 404 R C -0.461 175.776 176.300 -0.105 0.000 1.089 404 R CA 0.052 56.083 56.100 -0.116 0.000 1.177 404 R CB 0.715 30.961 30.300 -0.090 0.000 1.091 404 R HN -0.240 nan 8.270 nan 0.000 0.540 405 D N 0.650 121.007 120.400 -0.071 0.000 2.671 405 D HA 0.083 4.726 4.640 0.005 0.000 0.232 405 D C -0.623 175.623 176.300 -0.089 0.000 1.114 405 D CA -0.667 53.289 54.000 -0.073 0.000 0.858 405 D CB 2.031 42.785 40.800 -0.076 0.000 1.544 405 D HN 0.656 nan 8.370 nan 0.000 0.471 406 E N 0.453 120.591 120.200 -0.104 0.000 2.481 406 E HA -0.015 4.338 4.350 0.005 0.000 0.263 406 E C -0.009 176.401 176.600 -0.317 0.000 0.992 406 E CA 0.159 56.318 56.400 -0.401 0.000 0.938 406 E CB 1.038 30.584 29.700 -0.258 0.000 0.933 406 E HN 0.280 nan 8.360 nan 0.000 0.453 407 K N 1.642 121.799 120.400 -0.405 0.000 2.355 407 K HA 0.158 4.481 4.320 0.005 0.000 0.198 407 K C -0.364 176.114 176.600 -0.204 0.000 1.039 407 K CA -0.054 56.093 56.287 -0.233 0.000 1.075 407 K CB 1.029 33.415 32.500 -0.191 0.000 0.870 407 K HN 0.327 nan 8.250 nan 0.000 0.540 408 V N 2.039 121.780 119.914 -0.288 0.000 2.495 408 V HA 0.143 4.266 4.120 0.005 0.000 0.298 408 V C -0.129 175.857 176.094 -0.180 0.000 1.031 408 V CA -1.070 61.085 62.300 -0.242 0.000 0.871 408 V CB 1.878 33.454 31.823 -0.411 0.000 0.988 408 V HN 0.152 nan 8.190 nan 0.000 0.432 409 E N 3.148 123.290 120.200 -0.096 0.000 2.351 409 E HA 0.358 4.711 4.350 0.005 0.000 0.266 409 E C 1.134 177.740 176.600 0.009 0.000 1.031 409 E CA 0.892 57.274 56.400 -0.030 0.000 0.911 409 E CB 0.386 30.088 29.700 0.003 0.000 0.986 409 E HN 1.098 nan 8.360 nan 0.000 0.446 410 G N 3.103 111.943 108.800 0.066 0.000 2.148 410 G HA2 -0.370 3.593 3.960 0.005 0.000 0.254 410 G HA3 -0.370 3.593 3.960 0.005 0.000 0.254 410 G C 0.828 175.887 174.900 0.266 0.000 0.981 410 G CA 0.487 45.677 45.100 0.150 0.000 0.670 410 G HN 0.755 nan 8.290 nan 0.000 0.528 411 A N -0.472 122.460 122.820 0.185 0.000 1.969 411 A HA 0.419 4.742 4.320 0.005 0.000 0.218 411 A C 1.069 179.025 177.584 0.620 0.000 1.169 411 A CA 1.300 53.527 52.037 0.317 0.000 0.635 411 A CB -0.138 18.892 19.000 0.051 0.000 0.810 411 A HN 1.410 nan 8.150 nan 0.000 0.445 412 F N 1.362 121.538 119.950 0.377 0.000 2.471 412 F HA 0.421 4.950 4.527 0.004 0.000 0.365 412 F C 0.515 176.451 175.800 0.227 0.000 1.095 412 F CA -0.601 57.528 58.000 0.215 0.000 1.174 412 F CB 0.509 39.548 39.000 0.064 0.000 1.105 412 F HN 0.235 nan 8.300 nan 0.000 0.535 413 I N 3.498 123.970 120.570 -0.163 0.000 3.491 413 I HA 0.413 4.585 4.170 0.005 0.000 0.332 413 I C 1.274 177.084 176.117 -0.511 0.000 1.565 413 I CA -0.179 60.903 61.300 -0.363 0.000 1.050 413 I CB 0.249 38.062 38.000 -0.312 0.000 1.348 413 I HN 0.655 nan 8.210 nan 0.000 0.506 414 G N 1.177 109.288 108.800 -1.147 0.000 2.471 414 G HA2 -0.092 3.871 3.960 0.005 0.000 0.219 414 G HA3 -0.092 3.871 3.960 0.005 0.000 0.219 414 G C 0.866 175.450 174.900 -0.527 0.000 1.125 414 G CA 0.649 45.301 45.100 -0.746 0.000 0.775 414 G HN 0.512 nan 8.290 nan 0.000 0.548 415 F N 1.144 120.994 119.950 -0.166 0.000 2.684 415 F HA 0.391 4.920 4.527 0.004 0.000 0.298 415 F C 1.793 177.597 175.800 0.007 0.000 1.120 415 F CA -0.114 57.900 58.000 0.023 0.000 1.332 415 F CB 0.425 39.497 39.000 0.120 0.000 0.986 415 F HN 0.322 nan 8.300 nan 0.000 0.524 416 G N 1.545 110.378 108.800 0.055 0.000 2.591 416 G HA2 0.035 3.998 3.960 0.005 0.000 0.278 416 G HA3 0.035 3.998 3.960 0.005 0.000 0.278 416 G C -0.363 174.375 174.900 -0.269 0.000 1.293 416 G CA -0.292 44.810 45.100 0.002 0.000 0.930 416 G HN 0.994 nan 8.290 nan 0.000 0.562 417 A N -2.903 119.725 122.820 -0.320 0.000 2.566 417 A HA 1.017 5.339 4.320 0.005 0.000 0.290 417 A C 1.207 178.848 177.584 0.095 0.000 1.071 417 A CA 1.176 53.047 52.037 -0.277 0.000 0.658 417 A CB 0.580 19.170 19.000 -0.682 0.000 1.285 417 A HN 3.121 nan 8.150 nan 0.000 0.427 418 G N -0.810 108.043 108.800 0.090 0.000 2.561 418 G HA2 -0.088 3.875 3.960 0.005 0.000 0.289 418 G HA3 -0.088 3.875 3.960 0.005 0.000 0.289 418 G C 1.168 176.117 174.900 0.081 0.000 1.169 418 G CA 1.273 46.453 45.100 0.133 0.000 0.980 418 G HN 1.786 nan 8.290 nan 0.000 0.550 419 V N 1.127 121.065 119.914 0.041 0.000 2.358 419 V HA -0.001 4.122 4.120 0.005 0.000 0.246 419 V C 1.583 177.489 176.094 -0.314 0.000 1.047 419 V CA 2.403 64.601 62.300 -0.171 0.000 1.035 419 V CB -0.416 31.257 31.823 -0.251 0.000 0.658 419 V HN 0.651 nan 8.190 nan 0.000 0.452 420 H N 0.741 119.895 119.070 0.141 0.000 2.502 420 H HA 0.247 4.806 4.556 0.004 0.000 0.268 420 H C 0.484 175.936 175.328 0.207 0.000 1.177 420 H CA -0.415 55.735 56.048 0.170 0.000 0.961 420 H CB 0.013 29.888 29.762 0.188 0.000 1.737 420 H HN 0.585 nan 8.280 nan 0.000 0.569 421 K N -0.303 120.233 120.400 0.227 0.000 2.276 421 K HA 0.125 4.448 4.320 0.005 0.000 0.259 421 K C 0.297 177.019 176.600 0.202 0.000 1.001 421 K CA -0.530 55.876 56.287 0.198 0.000 0.927 421 K CB 0.846 33.414 32.500 0.112 0.000 0.969 421 K HN 0.071 nan 8.250 nan 0.000 0.490 422 C N 4.328 123.762 119.300 0.224 0.000 2.592 422 C HA 0.090 4.552 4.460 0.005 0.000 0.408 422 C C 1.689 176.765 174.990 0.145 0.000 1.436 422 C CA -0.589 58.565 59.018 0.227 0.000 1.595 422 C CB -1.748 26.196 27.740 0.340 0.000 2.487 422 C HN 0.943 nan 8.230 nan 0.000 0.610 423 I N 3.565 124.220 120.570 0.142 0.000 3.578 423 I HA 0.313 4.486 4.170 0.005 0.000 0.295 423 I C 1.459 177.657 176.117 0.134 0.000 1.280 423 I CA 1.093 62.458 61.300 0.109 0.000 1.347 423 I CB -0.277 37.775 38.000 0.085 0.000 1.051 423 I HN 0.674 nan 8.210 nan 0.000 0.460 424 G N 0.774 109.677 108.800 0.172 0.000 3.453 424 G HA2 0.038 4.001 3.960 0.005 0.000 0.263 424 G HA3 0.038 4.001 3.960 0.005 0.000 0.263 424 G C 1.209 176.242 174.900 0.223 0.000 1.060 424 G CA -0.057 45.188 45.100 0.242 0.000 0.793 424 G HN 0.431 nan 8.290 nan 0.000 0.532 425 Q N 0.687 120.523 119.800 0.060 0.000 2.061 425 Q HA -0.136 4.207 4.340 0.005 0.000 0.204 425 Q C 2.048 177.989 176.000 -0.098 0.000 0.984 425 Q CA 1.547 57.200 55.803 -0.250 0.000 0.846 425 Q CB -0.048 28.299 28.738 -0.651 0.000 0.902 425 Q HN 0.420 nan 8.270 nan 0.000 0.421 426 K N -0.532 119.925 120.400 0.094 0.000 2.167 426 K HA -0.083 4.240 4.320 0.005 0.000 0.203 426 K C 1.800 178.673 176.600 0.454 0.000 1.052 426 K CA 0.965 57.402 56.287 0.251 0.000 0.956 426 K CB -0.169 32.501 32.500 0.284 0.000 0.735 426 K HN 0.174 nan 8.250 nan 0.000 0.451 427 F N 1.410 121.561 119.950 0.336 0.000 2.128 427 F HA -0.007 4.522 4.527 0.003 0.000 0.295 427 F C 2.029 177.796 175.800 -0.055 0.000 1.100 427 F CA 1.538 59.529 58.000 -0.016 0.000 1.260 427 F CB -0.838 38.178 39.000 0.027 0.000 1.009 427 F HN -0.008 nan 8.300 nan 0.000 0.476 428 G N 1.352 110.103 108.800 -0.081 0.000 2.514 428 G HA2 -0.281 3.682 3.960 0.005 0.000 0.217 428 G HA3 -0.281 3.682 3.960 0.005 0.000 0.217 428 G C 1.805 176.652 174.900 -0.090 0.000 1.198 428 G CA 1.400 46.435 45.100 -0.108 0.000 0.780 428 G HN 0.450 nan 8.290 nan 0.000 0.565 429 L N -0.330 120.904 121.223 0.018 0.000 2.127 429 L HA -0.046 4.297 4.340 0.005 0.000 0.211 429 L C 2.739 179.598 176.870 -0.019 0.000 1.089 429 L CA 0.406 55.270 54.840 0.039 0.000 0.757 429 L CB -0.467 41.638 42.059 0.076 0.000 0.899 429 L HN 0.201 nan 8.230 nan 0.000 0.434 430 L N -0.339 120.842 121.223 -0.070 0.000 2.046 430 L HA -0.236 4.107 4.340 0.005 0.000 0.208 430 L C 2.617 179.381 176.870 -0.177 0.000 1.077 430 L CA 1.771 56.549 54.840 -0.102 0.000 0.747 430 L CB -0.363 41.582 42.059 -0.190 0.000 0.896 430 L HN 0.254 nan 8.230 nan 0.000 0.432 431 Q N -1.610 117.998 119.800 -0.319 0.000 2.049 431 Q HA -0.144 4.199 4.340 0.005 0.000 0.198 431 Q C 2.199 178.111 176.000 -0.147 0.000 0.971 431 Q CA 1.663 57.287 55.803 -0.299 0.000 0.833 431 Q CB -0.259 28.210 28.738 -0.448 0.000 0.896 431 Q HN 0.406 nan 8.270 nan 0.000 0.434 432 V N 1.723 121.580 119.914 -0.096 0.000 2.255 432 V HA -0.305 3.817 4.120 0.005 0.000 0.247 432 V C 2.093 178.204 176.094 0.028 0.000 1.051 432 V CA 1.960 64.254 62.300 -0.010 0.000 1.018 432 V CB -0.464 31.388 31.823 0.049 0.000 0.641 432 V HN 0.313 nan 8.190 nan 0.000 0.445 433 K N -0.511 119.907 120.400 0.029 0.000 2.097 433 K HA -0.116 4.207 4.320 0.005 0.000 0.205 433 K C 2.207 178.851 176.600 0.072 0.000 1.050 433 K CA 1.706 58.034 56.287 0.069 0.000 0.938 433 K CB -0.414 32.121 32.500 0.059 0.000 0.718 433 K HN 0.481 nan 8.250 nan 0.000 0.442 434 T N 1.850 116.417 114.554 0.022 0.000 2.746 434 T HA -0.094 4.259 4.350 0.005 0.000 0.267 434 T C 1.932 176.660 174.700 0.047 0.000 1.039 434 T CA 1.073 63.188 62.100 0.025 0.000 1.142 434 T CB -0.148 68.711 68.868 -0.015 0.000 0.866 434 T HN 0.123 nan 8.240 nan 0.000 0.444 435 I N 0.749 121.330 120.570 0.018 0.000 2.202 435 I HA -0.129 4.044 4.170 0.005 0.000 0.242 435 I C 2.283 178.465 176.117 0.108 0.000 1.091 435 I CA 1.113 62.425 61.300 0.020 0.000 1.368 435 I CB -0.445 37.529 38.000 -0.042 0.000 1.058 435 I HN 0.185 nan 8.210 nan 0.000 0.410 436 L N 0.604 121.921 121.223 0.157 0.000 2.021 436 L HA -0.289 4.054 4.340 0.005 0.000 0.215 436 L C 2.845 179.940 176.870 0.375 0.000 1.074 436 L CA 1.716 56.738 54.840 0.303 0.000 0.760 436 L CB -0.952 41.292 42.059 0.309 0.000 0.889 436 L HN 0.292 nan 8.230 nan 0.000 0.433 437 A N -0.427 122.564 122.820 0.285 0.000 1.898 437 A HA -0.167 4.156 4.320 0.005 0.000 0.216 437 A C 2.366 180.119 177.584 0.283 0.000 1.181 437 A CA 2.185 54.403 52.037 0.302 0.000 0.620 437 A CB -0.898 18.261 19.000 0.265 0.000 0.819 437 A HN 0.420 nan 8.150 nan 0.000 0.442 438 T N 0.443 115.129 114.554 0.220 0.000 2.746 438 T HA -0.011 4.341 4.350 0.005 0.000 0.267 438 T C 2.204 177.072 174.700 0.279 0.000 1.039 438 T CA 1.612 63.834 62.100 0.203 0.000 1.142 438 T CB -0.448 68.498 68.868 0.129 0.000 0.866 438 T HN 0.576 nan 8.240 nan 0.000 0.444 439 A N 0.875 123.872 122.820 0.295 0.000 1.855 439 A HA 0.093 4.416 4.320 0.005 0.000 0.215 439 A C 1.958 179.788 177.584 0.411 0.000 1.191 439 A CA 1.118 53.400 52.037 0.407 0.000 0.613 439 A CB -0.998 18.143 19.000 0.235 0.000 0.829 439 A HN 0.497 nan 8.150 nan 0.000 0.442 440 F N -0.744 119.470 119.950 0.439 0.000 2.661 440 F HA 0.011 4.541 4.527 0.005 0.000 0.298 440 F C 2.491 178.447 175.800 0.259 0.000 1.137 440 F CA 0.449 58.679 58.000 0.383 0.000 1.454 440 F CB 0.060 39.256 39.000 0.328 0.000 1.103 440 F HN 0.084 nan 8.300 nan 0.000 0.577 441 R N 0.003 120.735 120.500 0.387 0.000 2.070 441 R HA -0.102 4.241 4.340 0.005 0.000 0.233 441 R C 1.897 178.287 176.300 0.151 0.000 1.137 441 R CA 1.787 58.033 56.100 0.243 0.000 0.945 441 R CB -0.640 29.792 30.300 0.220 0.000 0.845 441 R HN 0.131 nan 8.270 nan 0.000 0.430 442 S N -1.400 114.377 115.700 0.128 0.000 2.505 442 S HA 0.186 4.659 4.470 0.005 0.000 0.216 442 S C -0.623 173.736 174.600 -0.401 0.000 1.018 442 S CA -0.091 58.027 58.200 -0.136 0.000 0.911 442 S CB 0.475 63.556 63.200 -0.197 0.000 0.818 442 S HN 0.169 nan 8.310 nan 0.000 0.497 443 Y N 1.174 121.490 120.300 0.027 0.000 2.545 443 Y HA 0.507 5.060 4.550 0.003 0.000 0.348 443 Y C -0.432 175.311 175.900 -0.261 0.000 1.002 443 Y CA -1.439 56.531 58.100 -0.217 0.000 1.039 443 Y CB 1.143 39.295 38.460 -0.512 0.000 1.271 443 Y HN -0.066 nan 8.280 nan 0.000 0.467 444 D N 1.156 121.447 120.400 -0.182 0.000 2.326 444 D HA 0.534 5.176 4.640 0.005 0.000 0.251 444 D C -1.168 174.757 176.300 -0.625 0.000 1.023 444 D CA -0.090 53.828 54.000 -0.136 0.000 0.966 444 D CB 1.537 42.346 40.800 0.016 0.000 1.156 444 D HN 0.240 nan 8.370 nan 0.000 0.494 445 F N -0.410 119.608 119.950 0.113 0.000 2.599 445 F HA 0.368 4.897 4.527 0.004 0.000 0.311 445 F C -0.014 175.811 175.800 0.042 0.000 1.076 445 F CA -0.885 57.125 58.000 0.017 0.000 0.937 445 F CB 1.663 40.625 39.000 -0.063 0.000 1.282 445 F HN -0.086 nan 8.300 nan 0.000 0.460 446 Q N 2.145 122.042 119.800 0.162 0.000 2.321 446 Q HA 0.504 4.847 4.340 0.005 0.000 0.270 446 Q C -1.091 174.946 176.000 0.061 0.000 1.032 446 Q CA -0.842 55.013 55.803 0.087 0.000 0.784 446 Q CB 3.154 31.905 28.738 0.022 0.000 1.264 446 Q HN 0.581 nan 8.270 nan 0.000 0.448 447 L N 3.228 124.483 121.223 0.053 0.000 2.453 447 L HA 0.067 4.409 4.340 0.005 0.000 0.272 447 L C 0.010 176.884 176.870 0.007 0.000 1.182 447 L CA 0.132 54.988 54.840 0.027 0.000 0.858 447 L CB 0.464 42.554 42.059 0.053 0.000 1.120 447 L HN 0.573 nan 8.230 nan 0.000 0.474 448 L N 5.808 127.026 121.223 -0.008 0.000 2.990 448 L HA 0.362 4.705 4.340 0.005 0.000 0.231 448 L C 0.076 176.940 176.870 -0.010 0.000 1.341 448 L CA 0.035 54.866 54.840 -0.015 0.000 1.208 448 L CB -0.558 41.485 42.059 -0.026 0.000 1.571 448 L HN 0.628 nan 8.230 nan 0.000 0.453 449 R N -1.055 119.447 120.500 0.003 0.000 2.739 449 R HA 0.078 4.421 4.340 0.005 0.000 0.266 449 R C -0.527 175.795 176.300 0.037 0.000 1.044 449 R CA -0.727 55.383 56.100 0.016 0.000 0.885 449 R CB 1.495 31.806 30.300 0.017 0.000 1.260 449 R HN -0.024 nan 8.270 nan 0.000 0.477 450 D N 0.791 121.219 120.400 0.048 0.000 2.123 450 D HA -0.060 4.583 4.640 0.005 0.000 0.200 450 D C -0.061 176.351 176.300 0.187 0.000 0.976 450 D CA 1.492 55.537 54.000 0.075 0.000 0.831 450 D CB 0.430 41.268 40.800 0.062 0.000 0.974 450 D HN 0.222 nan 8.370 nan 0.000 0.469 451 E N -0.055 120.245 120.200 0.167 0.000 2.263 451 E HA 0.317 4.670 4.350 0.005 0.000 0.264 451 E C -0.275 176.393 176.600 0.113 0.000 0.923 451 E CA -0.932 55.576 56.400 0.179 0.000 0.802 451 E CB 2.237 31.993 29.700 0.094 0.000 1.228 451 E HN -0.218 nan 8.360 nan 0.000 0.417 452 V N 2.986 122.918 119.914 0.030 0.000 2.928 452 V HA -0.036 4.087 4.120 0.005 0.000 0.307 452 V C -1.924 174.204 176.094 0.057 0.000 1.105 452 V CA -0.485 61.822 62.300 0.010 0.000 1.223 452 V CB -0.168 31.619 31.823 -0.059 0.000 0.930 452 V HN 0.524 nan 8.190 nan 0.000 0.499 453 P HA 0.031 nan 4.420 nan 0.000 0.267 453 P C -0.572 176.806 177.300 0.130 0.000 1.201 453 P CA 0.002 63.092 63.100 -0.016 0.000 0.775 453 P CB 0.299 31.871 31.700 -0.214 0.000 0.854 454 D N 2.635 123.073 120.400 0.064 0.000 2.341 454 D HA 0.144 4.787 4.640 0.005 0.000 0.245 454 D C -2.114 174.235 176.300 0.080 0.000 1.106 454 D CA -1.033 53.018 54.000 0.085 0.000 0.905 454 D CB -0.187 40.624 40.800 0.019 0.000 1.202 454 D HN 0.181 nan 8.370 nan 0.000 0.426 455 P HA 0.035 nan 4.420 nan 0.000 0.269 455 P C -0.346 176.752 177.300 -0.337 0.000 1.209 455 P CA -0.117 62.922 63.100 -0.101 0.000 0.776 455 P CB 0.550 31.965 31.700 -0.475 0.000 0.876 456 D N 1.684 121.939 120.400 -0.241 0.000 2.473 456 D HA 0.120 4.763 4.640 0.005 0.000 0.226 456 D C 0.058 176.330 176.300 -0.047 0.000 1.089 456 D CA -0.483 53.449 54.000 -0.113 0.000 0.883 456 D CB -0.098 40.655 40.800 -0.079 0.000 1.029 456 D HN 0.306 nan 8.370 nan 0.000 0.517 457 Y N 1.427 121.804 120.300 0.128 0.000 2.578 457 Y HA -0.021 4.532 4.550 0.005 0.000 0.297 457 Y C 1.854 177.738 175.900 -0.027 0.000 1.176 457 Y CA 0.352 58.463 58.100 0.018 0.000 1.315 457 Y CB 0.263 38.667 38.460 -0.094 0.000 1.031 457 Y HN 0.555 nan 8.280 nan 0.000 0.524 458 H N -0.681 118.445 119.070 0.094 0.000 2.539 458 H HA 0.049 4.608 4.556 0.004 0.000 0.267 458 H C 0.918 176.272 175.328 0.042 0.000 0.982 458 H CA 0.748 56.828 56.048 0.054 0.000 1.146 458 H CB 0.231 30.008 29.762 0.025 0.000 1.382 458 H HN 0.239 nan 8.280 nan 0.000 0.577 459 T N -3.143 111.492 114.554 0.134 0.000 2.948 459 T HA 0.264 4.616 4.350 0.005 0.000 0.285 459 T C 1.423 176.183 174.700 0.100 0.000 1.019 459 T CA -0.833 61.320 62.100 0.089 0.000 1.013 459 T CB 1.981 70.868 68.868 0.031 0.000 1.117 459 T HN -0.060 nan 8.240 nan 0.000 0.533 460 M N 0.239 119.906 119.600 0.112 0.000 2.132 460 M HA 0.080 4.563 4.480 0.005 0.000 0.263 460 M C 0.188 176.589 176.300 0.168 0.000 1.065 460 M CA 1.063 56.451 55.300 0.146 0.000 1.122 460 M CB 0.124 32.845 32.600 0.201 0.000 1.365 460 M HN 0.393 nan 8.290 nan 0.000 0.411 461 V N 1.036 121.048 119.914 0.163 0.000 2.417 461 V HA 0.290 4.413 4.120 0.005 0.000 0.291 461 V C -0.254 175.901 176.094 0.101 0.000 1.024 461 V CA -0.842 61.556 62.300 0.163 0.000 0.861 461 V CB 1.787 33.745 31.823 0.226 0.000 0.985 461 V HN -0.117 nan 8.190 nan 0.000 0.436 462 V N 4.286 124.278 119.914 0.129 0.000 2.439 462 V HA 0.867 4.989 4.120 0.005 0.000 0.282 462 V C 0.738 176.906 176.094 0.123 0.000 1.039 462 V CA 0.316 62.686 62.300 0.116 0.000 0.913 462 V CB 1.347 33.282 31.823 0.187 0.000 0.983 462 V HN 1.040 nan 8.190 nan 0.000 0.460 463 G N 5.012 113.827 108.800 0.024 0.000 3.022 463 G HA2 0.696 4.659 3.960 0.005 0.000 0.284 463 G HA3 0.696 4.659 3.960 0.005 0.000 0.284 463 G C -3.159 171.588 174.900 -0.255 0.000 1.375 463 G CA -1.385 43.671 45.100 -0.072 0.000 0.902 463 G HN 0.494 nan 8.290 nan 0.000 0.538 464 P HA 0.158 nan 4.420 nan 0.000 0.268 464 P C 0.129 177.165 177.300 -0.440 0.000 1.205 464 P CA 0.170 62.735 63.100 -0.893 0.000 0.771 464 P CB 0.364 31.221 31.700 -1.404 0.000 0.858 465 T N 2.904 117.286 114.554 -0.286 0.000 2.750 465 T HA 0.048 4.401 4.350 0.005 0.000 0.277 465 T C 1.774 176.351 174.700 -0.205 0.000 0.996 465 T CA 0.643 62.625 62.100 -0.196 0.000 1.195 465 T CB 0.121 68.909 68.868 -0.133 0.000 0.963 465 T HN 0.451 nan 8.240 nan 0.000 0.516 466 A N 4.181 126.894 122.820 -0.179 0.000 1.892 466 A HA -0.152 4.171 4.320 0.005 0.000 0.218 466 A C 2.496 180.003 177.584 -0.128 0.000 1.188 466 A CA 2.043 53.984 52.037 -0.161 0.000 0.631 466 A CB -0.924 17.997 19.000 -0.132 0.000 0.822 466 A HN 0.887 nan 8.150 nan 0.000 0.447 467 S N -0.652 114.984 115.700 -0.106 0.000 2.481 467 S HA -0.128 4.345 4.470 0.005 0.000 0.231 467 S C 1.507 176.057 174.600 -0.083 0.000 0.996 467 S CA 1.107 59.258 58.200 -0.082 0.000 0.942 467 S CB -0.387 62.771 63.200 -0.069 0.000 0.768 467 S HN 0.709 nan 8.310 nan 0.000 0.520 468 Q N -0.466 119.272 119.800 -0.103 0.000 2.403 468 Q HA 0.234 4.577 4.340 0.005 0.000 0.203 468 Q C 0.676 176.605 176.000 -0.119 0.000 0.932 468 Q CA 0.131 55.874 55.803 -0.099 0.000 0.945 468 Q CB -0.125 28.553 28.738 -0.099 0.000 1.045 468 Q HN 0.597 nan 8.270 nan 0.000 0.511 469 C N 1.385 120.603 119.300 -0.136 0.000 2.688 469 C HA 0.228 4.690 4.460 0.005 0.000 0.297 469 C C 0.452 175.378 174.990 -0.107 0.000 1.308 469 C CA -0.611 58.314 59.018 -0.155 0.000 1.726 469 C CB -0.780 26.835 27.740 -0.208 0.000 1.982 469 C HN 0.266 nan 8.230 nan 0.000 0.604 470 R N 1.690 122.144 120.500 -0.076 0.000 2.389 470 R HA 0.454 4.796 4.340 0.005 0.000 0.295 470 R C -0.115 176.155 176.300 -0.049 0.000 1.075 470 R CA 0.387 56.455 56.100 -0.053 0.000 1.005 470 R CB 0.665 30.940 30.300 -0.042 0.000 0.987 470 R HN 0.374 nan 8.270 nan 0.000 0.452 471 V N -1.097 118.792 119.914 -0.043 0.000 3.130 471 V HA 0.568 4.691 4.120 0.005 0.000 0.310 471 V C -0.557 175.519 176.094 -0.030 0.000 1.158 471 V CA -1.219 61.065 62.300 -0.026 0.000 1.029 471 V CB 2.597 34.409 31.823 -0.018 0.000 1.057 471 V HN 0.629 nan 8.190 nan 0.000 0.436 472 K N 1.692 122.074 120.400 -0.030 0.000 2.185 472 K HA 0.556 4.879 4.320 0.005 0.000 0.269 472 K C -1.157 175.384 176.600 -0.098 0.000 0.987 472 K CA -0.691 55.527 56.287 -0.115 0.000 0.865 472 K CB 1.365 33.783 32.500 -0.138 0.000 1.090 472 K HN 0.889 nan 8.250 nan 0.000 0.450 473 Y N 2.106 122.245 120.300 -0.269 0.000 2.335 473 Y HA 0.626 5.179 4.550 0.006 0.000 0.323 473 Y C -0.768 174.957 175.900 -0.291 0.000 1.224 473 Y CA -1.116 56.685 58.100 -0.499 0.000 1.241 473 Y CB 0.637 38.603 38.460 -0.823 0.000 1.235 473 Y HN 0.286 nan 8.280 nan 0.000 0.492 474 I N 3.530 124.009 120.570 -0.151 0.000 2.468 474 I HA 0.330 4.503 4.170 0.005 0.000 0.285 474 I C -0.538 175.622 176.117 0.072 0.000 1.039 474 I CA -0.913 60.346 61.300 -0.070 0.000 1.074 474 I CB 1.722 39.656 38.000 -0.110 0.000 1.228 474 I HN 0.574 nan 8.210 nan 0.000 0.436 475 R N 5.519 126.099 120.500 0.134 0.000 2.480 475 R HA 0.181 4.524 4.340 0.005 0.000 0.303 475 R C 0.124 176.356 176.300 -0.114 0.000 0.985 475 R CA 0.390 56.443 56.100 -0.078 0.000 1.051 475 R CB 0.229 30.525 30.300 -0.007 0.000 0.935 475 R HN 0.507 nan 8.270 nan 0.000 0.410 476 R N 0.000 120.394 120.500 -0.177 0.000 2.786 476 R HA 0.000 4.343 4.340 0.005 0.000 0.208 476 R CA 0.000 56.046 56.100 -0.091 0.000 0.921 476 R CB 0.000 30.260 30.300 -0.066 0.000 0.687 476 R HN 0.000 nan 8.270 nan 0.000 0.535