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 3o4o_1_B DATA FIRST_RESID 4 DATA SEQUENCE cDDWGLDTMR QIQVFEDEPA RIKcPLFEHF LKFNYSTAHS AGLTLIWYWT DATA SEQUENCE RQDRDLEEPI NFRLPENRIS KEKDVLWFRP TLLNDTGNYT cMLRNTTYcS DATA SEQUENCE KVAFPLEVVQ KDScFNSPMK LPVHKLYIEY GIQRITcPNV DGYFPSSVKP DATA SEQUENCE TITWYMGcYK IQNFNNVIPE GMNLSFLIAL ISNNGNYTcV VTYPENGRTF DATA SEQUENCE HLTRTLTVKV VGSPKNAVPP VIHSPNDHVV YEKEPGEELL IPcTVYFSFL DATA SEQUENCE MDSRNEVWWT IDGKKPDDIT IDVTINESIS HSRTEDETRT QILSIKKVTS DATA SEQUENCE EDLKRSYVcH ARSAKGEVAK AAK 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.013 174.090 -0.129 0.000 1.270 4 c CA 0.000 56.278 56.329 -0.085 0.000 1.963 4 c CB 0.000 42.469 42.510 -0.069 0.000 2.134 5 D N 2.668 122.975 120.400 -0.155 0.000 2.412 5 D HA 0.282 4.978 4.640 0.094 0.000 0.257 5 D C -0.341 175.764 176.300 -0.324 0.000 1.217 5 D CA 1.085 54.947 54.000 -0.230 0.000 0.897 5 D CB 0.771 41.508 40.800 -0.106 0.000 1.132 5 D HN 0.627 nan 8.370 nan 0.000 0.493 6 D N 2.496 122.628 120.400 -0.448 0.000 2.757 6 D HA 0.306 5.003 4.640 0.094 0.000 0.249 6 D C -1.515 174.523 176.300 -0.437 0.000 1.168 6 D CA -0.707 53.094 54.000 -0.331 0.000 0.870 6 D CB 0.629 41.332 40.800 -0.163 0.000 1.411 6 D HN 0.179 nan 8.370 nan 0.000 0.525 7 W N 2.840 124.074 121.300 -0.110 0.000 2.478 7 W HA 0.651 5.366 4.660 0.092 0.000 0.318 7 W C 1.084 177.574 176.519 -0.048 0.000 1.062 7 W CA -1.102 56.197 57.345 -0.077 0.000 1.210 7 W CB 1.347 30.738 29.460 -0.115 0.000 1.325 7 W HN 0.466 nan 8.180 nan 0.000 0.496 8 G N 2.575 111.481 108.800 0.177 0.000 2.630 8 G HA2 0.286 4.303 3.960 0.094 0.000 0.236 8 G HA3 0.286 4.303 3.960 0.094 0.000 0.236 8 G C -0.296 174.688 174.900 0.140 0.000 1.248 8 G CA -0.832 44.340 45.100 0.121 0.000 0.844 8 G HN 0.522 nan 8.290 nan 0.000 0.588 9 L N -0.601 120.689 121.223 0.112 0.000 2.483 9 L HA 0.250 4.646 4.340 0.094 0.000 0.275 9 L C 0.007 176.961 176.870 0.141 0.000 1.220 9 L CA -0.963 53.955 54.840 0.130 0.000 0.833 9 L CB -0.065 42.063 42.059 0.116 0.000 1.102 9 L HN 0.248 nan 8.230 nan 0.000 0.490 10 D N 1.272 121.774 120.400 0.170 0.000 2.598 10 D HA 0.041 4.738 4.640 0.094 0.000 0.231 10 D C 1.435 177.812 176.300 0.129 0.000 1.127 10 D CA 0.665 54.760 54.000 0.159 0.000 1.126 10 D CB -0.063 40.851 40.800 0.189 0.000 1.124 10 D HN 0.885 nan 8.370 nan 0.000 0.485 11 T N -1.080 113.537 114.554 0.105 0.000 2.597 11 T HA -0.258 4.148 4.350 0.094 0.000 0.267 11 T C 1.638 176.378 174.700 0.067 0.000 1.053 11 T CA 0.794 62.944 62.100 0.083 0.000 1.165 11 T CB -0.008 68.901 68.868 0.068 0.000 0.863 11 T HN 0.175 nan 8.240 nan 0.000 0.427 12 M N 0.417 120.050 119.600 0.055 0.000 2.541 12 M HA 0.254 4.791 4.480 0.094 0.000 0.252 12 M C 1.441 177.756 176.300 0.024 0.000 1.125 12 M CA 0.262 55.582 55.300 0.034 0.000 1.091 12 M CB -0.788 31.827 32.600 0.024 0.000 1.420 12 M HN 0.157 nan 8.290 nan 0.000 0.486 13 R N 1.851 122.374 120.500 0.038 0.000 3.235 13 R HA 0.221 4.617 4.340 0.094 0.000 0.232 13 R C -0.569 175.759 176.300 0.046 0.000 1.475 13 R CA 0.083 56.197 56.100 0.023 0.000 1.405 13 R CB 0.016 30.331 30.300 0.026 0.000 1.266 13 R HN 0.402 nan 8.270 nan 0.000 0.650 14 Q N 1.708 121.528 119.800 0.032 0.000 2.205 14 Q HA 0.441 4.838 4.340 0.094 0.000 0.249 14 Q C -0.208 175.802 176.000 0.016 0.000 0.948 14 Q CA -0.656 55.175 55.803 0.048 0.000 0.895 14 Q CB 2.310 31.073 28.738 0.042 0.000 1.249 14 Q HN 0.433 nan 8.270 nan 0.000 0.458 15 I N 1.309 121.898 120.570 0.031 0.000 2.493 15 I HA 0.307 4.534 4.170 0.094 0.000 0.298 15 I C -0.566 175.523 176.117 -0.047 0.000 0.998 15 I CA -0.493 60.796 61.300 -0.018 0.000 1.137 15 I CB 1.941 39.936 38.000 -0.009 0.000 1.310 15 I HN 0.476 nan 8.210 nan 0.000 0.445 16 Q N 4.148 123.890 119.800 -0.097 0.000 2.305 16 Q HA 0.651 5.048 4.340 0.094 0.000 0.271 16 Q C -1.872 174.006 176.000 -0.204 0.000 1.046 16 Q CA -0.497 55.220 55.803 -0.143 0.000 0.798 16 Q CB 3.025 31.671 28.738 -0.153 0.000 1.286 16 Q HN 0.436 nan 8.270 nan 0.000 0.435 17 V N 3.496 123.274 119.914 -0.226 0.000 2.841 17 V HA 0.466 4.642 4.120 0.094 0.000 0.310 17 V C -1.001 174.977 176.094 -0.193 0.000 1.090 17 V CA -0.722 61.450 62.300 -0.212 0.000 0.930 17 V CB 1.762 33.462 31.823 -0.204 0.000 1.014 17 V HN 0.690 nan 8.190 nan 0.000 0.425 18 F N 2.690 122.606 119.950 -0.056 0.000 2.443 18 F HA 0.277 4.876 4.527 0.121 0.000 0.353 18 F C 0.930 176.708 175.800 -0.036 0.000 1.101 18 F CA -0.017 57.962 58.000 -0.034 0.000 1.226 18 F CB 0.601 39.591 39.000 -0.017 0.000 1.140 18 F HN 0.581 nan 8.300 nan 0.000 0.557 19 E N 2.427 122.759 120.200 0.221 0.000 2.408 19 E HA -0.077 4.329 4.350 0.094 0.000 0.259 19 E C 0.205 176.861 176.600 0.092 0.000 1.110 19 E CA -0.044 56.422 56.400 0.110 0.000 0.929 19 E CB 0.414 30.164 29.700 0.084 0.000 0.971 19 E HN 0.719 nan 8.360 nan 0.000 0.438 20 D N 1.126 121.570 120.400 0.073 0.000 2.945 20 D HA -0.207 4.490 4.640 0.094 0.000 0.225 20 D C -1.121 175.236 176.300 0.095 0.000 1.158 20 D CA 1.718 55.757 54.000 0.064 0.000 0.805 20 D CB -0.863 39.942 40.800 0.008 0.000 1.098 20 D HN 0.646 nan 8.370 nan 0.000 0.426 21 E N -2.124 118.154 120.200 0.129 0.000 2.380 21 E HA 0.555 4.961 4.350 0.094 0.000 0.281 21 E C -3.174 173.522 176.600 0.161 0.000 0.999 21 E CA -1.835 54.668 56.400 0.173 0.000 0.800 21 E CB 1.378 31.162 29.700 0.140 0.000 1.228 21 E HN -0.223 nan 8.360 nan 0.000 0.436 22 P HA 0.027 nan 4.420 nan 0.000 0.261 22 P C -0.903 176.511 177.300 0.191 0.000 1.173 22 P CA 0.549 63.765 63.100 0.194 0.000 0.760 22 P CB 0.624 32.487 31.700 0.272 0.000 0.783 23 A N 4.116 126.987 122.820 0.084 0.000 2.282 23 A HA 0.786 5.163 4.320 0.094 0.000 0.324 23 A C -0.144 177.318 177.584 -0.203 0.000 1.119 23 A CA -0.495 51.519 52.037 -0.038 0.000 0.880 23 A CB 1.165 19.950 19.000 -0.359 0.000 1.294 23 A HN 0.514 nan 8.150 nan 0.000 0.493 24 R N 1.112 121.433 120.500 -0.299 0.000 3.107 24 R HA 0.263 4.659 4.340 0.094 0.000 0.251 24 R C -1.581 174.530 176.300 -0.315 0.000 1.818 24 R CA -0.341 55.396 56.100 -0.606 0.000 1.228 24 R CB 0.364 29.920 30.300 -1.239 0.000 1.459 24 R HN 0.641 nan 8.270 nan 0.000 0.520 25 I N 2.793 123.269 120.570 -0.158 0.000 2.396 25 I HA 0.256 4.482 4.170 0.094 0.000 0.292 25 I C 0.394 176.489 176.117 -0.036 0.000 0.999 25 I CA -0.318 60.930 61.300 -0.087 0.000 1.310 25 I CB 1.405 39.417 38.000 0.021 0.000 1.404 25 I HN 0.353 nan 8.210 nan 0.000 0.496 26 K N 4.939 125.304 120.400 -0.059 0.000 2.138 26 K HA 0.284 4.661 4.320 0.094 0.000 0.263 26 K C -0.760 175.860 176.600 0.032 0.000 0.965 26 K CA -0.479 55.813 56.287 0.010 0.000 0.868 26 K CB 1.530 34.005 32.500 -0.043 0.000 1.083 26 K HN 0.743 nan 8.250 nan 0.000 0.443 27 c N 5.853 124.570 118.600 0.196 0.000 2.576 27 c HA 0.341 4.967 4.570 0.094 0.000 0.401 27 c C -2.156 171.857 174.090 -0.128 0.000 1.314 27 c CA -1.764 54.614 56.329 0.082 0.000 1.855 27 c CB -0.489 42.061 42.510 0.068 0.000 2.537 27 c HN 0.611 nan 8.230 nan 0.000 0.578 28 P HA 0.092 nan 4.420 nan 0.000 0.259 28 P C 0.058 177.050 177.300 -0.514 0.000 1.211 28 P CA 0.773 63.596 63.100 -0.463 0.000 0.810 28 P CB -0.019 31.289 31.700 -0.653 0.000 0.815 29 L N 3.021 124.004 121.223 -0.399 0.000 2.965 29 L HA 0.206 4.603 4.340 0.094 0.000 0.254 29 L C 1.117 177.637 176.870 -0.583 0.000 1.220 29 L CA -0.013 54.612 54.840 -0.360 0.000 1.023 29 L CB -0.345 41.637 42.059 -0.129 0.000 1.355 29 L HN 0.362 nan 8.230 nan 0.000 0.545 30 F N -0.810 118.768 119.950 -0.621 0.000 2.664 30 F HA 0.246 4.820 4.527 0.077 0.000 0.296 30 F C 0.739 176.137 175.800 -0.670 0.000 1.125 30 F CA -0.539 56.883 58.000 -0.965 0.000 1.444 30 F CB -0.108 38.529 39.000 -0.606 0.000 1.114 30 F HN -0.031 nan 8.300 nan 0.000 0.576 31 E N 0.359 119.972 120.200 -0.977 0.000 2.266 31 E HA 0.186 4.592 4.350 0.094 0.000 0.277 31 E C -0.507 175.831 176.600 -0.436 0.000 1.018 31 E CA -0.649 55.267 56.400 -0.807 0.000 0.840 31 E CB 0.235 29.117 29.700 -1.363 0.000 1.082 31 E HN 0.254 nan 8.360 nan 0.000 0.395 32 H N 1.787 120.660 119.070 -0.329 0.000 2.756 32 H HA -0.220 4.395 4.556 0.098 0.000 0.315 32 H C 0.473 175.822 175.328 0.035 0.000 1.210 32 H CA -0.260 55.776 56.048 -0.021 0.000 1.150 32 H CB -0.859 28.919 29.762 0.027 0.000 1.463 32 H HN 0.646 nan 8.280 nan 0.000 0.427 33 F N 1.005 120.986 119.950 0.051 0.000 2.054 33 F HA -0.315 4.274 4.527 0.102 0.000 0.294 33 F C 1.933 177.775 175.800 0.070 0.000 1.126 33 F CA 2.549 60.578 58.000 0.049 0.000 1.226 33 F CB -0.087 38.947 39.000 0.055 0.000 0.947 33 F HN 0.486 nan 8.300 nan 0.000 0.509 34 L N 0.564 121.991 121.223 0.339 0.000 3.677 34 L HA -0.266 4.131 4.340 0.094 0.000 0.464 34 L C -0.285 176.738 176.870 0.255 0.000 1.278 34 L CA 1.443 56.421 54.840 0.230 0.000 0.806 34 L CB -2.189 39.979 42.059 0.182 0.000 1.610 34 L HN 0.584 nan 8.230 nan 0.000 0.867 35 K N -0.148 120.446 120.400 0.323 0.000 2.690 35 K HA 0.658 5.034 4.320 0.094 0.000 0.264 35 K C -1.299 175.500 176.600 0.332 0.000 1.040 35 K CA -0.864 55.598 56.287 0.291 0.000 0.946 35 K CB 1.723 34.395 32.500 0.287 0.000 1.268 35 K HN -0.053 nan 8.250 nan 0.000 0.473 36 F N 2.018 122.002 119.950 0.056 0.000 2.704 36 F HA 0.254 4.836 4.527 0.092 0.000 0.312 36 F C -0.875 174.910 175.800 -0.024 0.000 1.108 36 F CA -0.437 57.561 58.000 -0.004 0.000 1.005 36 F CB 1.752 40.732 39.000 -0.034 0.000 1.277 36 F HN 0.807 nan 8.300 nan 0.000 0.445 37 N N 4.294 122.822 118.700 -0.286 0.000 2.667 37 N HA -0.261 4.536 4.740 0.094 0.000 0.263 37 N C -1.327 174.054 175.510 -0.215 0.000 1.038 37 N CA 1.808 54.673 53.050 -0.308 0.000 0.749 37 N CB -0.943 37.486 38.487 -0.097 0.000 0.892 37 N HN 0.707 nan 8.380 nan 0.000 0.546 38 Y N -2.282 118.006 120.300 -0.020 0.000 4.390 38 Y HA -0.279 4.327 4.550 0.093 0.000 0.251 38 Y C 1.174 177.097 175.900 0.037 0.000 1.282 38 Y CA 0.667 58.773 58.100 0.010 0.000 2.162 38 Y CB -1.829 36.645 38.460 0.024 0.000 1.638 38 Y HN 0.466 nan 8.280 nan 0.000 0.735 39 S N -2.020 113.781 115.700 0.169 0.000 3.790 39 S HA -0.281 4.245 4.470 0.094 0.000 0.628 39 S C 0.477 175.172 174.600 0.159 0.000 2.348 39 S CA 0.995 59.282 58.200 0.145 0.000 3.927 39 S CB -0.879 62.396 63.200 0.124 0.000 0.236 39 S HN 0.850 nan 8.310 nan 0.000 0.953 40 T N 1.508 116.147 114.554 0.141 0.000 2.869 40 T HA 0.548 4.954 4.350 0.094 0.000 0.295 40 T C -0.133 174.656 174.700 0.148 0.000 0.987 40 T CA 0.194 62.380 62.100 0.143 0.000 1.109 40 T CB 0.478 69.424 68.868 0.129 0.000 0.932 40 T HN 1.120 nan 8.240 nan 0.000 0.518 41 A N 3.994 126.901 122.820 0.146 0.000 2.366 41 A HA 0.360 4.736 4.320 0.094 0.000 0.322 41 A C 0.424 178.104 177.584 0.160 0.000 1.397 41 A CA -0.383 51.734 52.037 0.135 0.000 0.984 41 A CB -0.132 18.927 19.000 0.098 0.000 1.149 41 A HN 1.079 nan 8.150 nan 0.000 0.540 42 H N 1.835 120.945 119.070 0.068 0.000 2.539 42 H HA 0.085 4.698 4.556 0.095 0.000 0.269 42 H C 1.541 176.900 175.328 0.051 0.000 0.980 42 H CA 1.391 57.478 56.048 0.064 0.000 1.152 42 H CB 0.345 30.145 29.762 0.064 0.000 1.407 42 H HN 0.558 nan 8.280 nan 0.000 0.564 43 S N 0.025 115.723 115.700 -0.004 0.000 2.383 43 S HA -0.179 4.347 4.470 0.094 0.000 0.229 43 S C 2.293 176.834 174.600 -0.098 0.000 1.030 43 S CA 0.956 59.126 58.200 -0.050 0.000 1.002 43 S CB -0.428 62.777 63.200 0.008 0.000 0.829 43 S HN 0.633 nan 8.310 nan 0.000 0.467 44 A N 0.616 123.389 122.820 -0.078 0.000 2.216 44 A HA 0.380 4.756 4.320 0.094 0.000 0.214 44 A C 1.735 179.257 177.584 -0.102 0.000 1.160 44 A CA 0.995 52.989 52.037 -0.072 0.000 0.725 44 A CB -1.043 17.925 19.000 -0.054 0.000 0.784 44 A HN 1.086 nan 8.150 nan 0.000 0.472 45 G N -1.122 107.548 108.800 -0.217 0.000 2.137 45 G HA2 -0.195 3.822 3.960 0.094 0.000 0.237 45 G HA3 -0.195 3.822 3.960 0.094 0.000 0.237 45 G C -0.010 174.822 174.900 -0.113 0.000 1.002 45 G CA 0.116 45.064 45.100 -0.253 0.000 0.702 45 G HN 0.564 nan 8.290 nan 0.000 0.515 46 L N 2.220 123.420 121.223 -0.039 0.000 2.385 46 L HA 0.260 4.656 4.340 0.094 0.000 0.285 46 L C 0.863 177.867 176.870 0.223 0.000 1.125 46 L CA -0.318 54.596 54.840 0.123 0.000 0.890 46 L CB -0.119 42.053 42.059 0.188 0.000 1.251 46 L HN 0.098 nan 8.230 nan 0.000 0.445 47 T N 3.810 118.488 114.554 0.206 0.000 2.928 47 T HA 0.114 4.520 4.350 0.094 0.000 0.305 47 T C 0.255 175.064 174.700 0.183 0.000 1.035 47 T CA -0.008 62.242 62.100 0.251 0.000 1.145 47 T CB 1.108 70.082 68.868 0.176 0.000 0.963 47 T HN 0.362 nan 8.240 nan 0.000 0.545 48 L N 4.586 125.907 121.223 0.163 0.000 2.255 48 L HA 0.411 4.808 4.340 0.094 0.000 0.289 48 L C -0.841 176.089 176.870 0.099 0.000 1.046 48 L CA -0.726 54.171 54.840 0.094 0.000 0.816 48 L CB 0.345 42.466 42.059 0.103 0.000 1.197 48 L HN 0.544 nan 8.230 nan 0.000 0.427 49 I N 4.257 124.847 120.570 0.032 0.000 2.385 49 I HA 0.291 4.517 4.170 0.094 0.000 0.294 49 I C -0.577 175.523 176.117 -0.030 0.000 0.988 49 I CA 0.224 61.586 61.300 0.103 0.000 1.265 49 I CB 1.221 39.322 38.000 0.169 0.000 1.388 49 I HN 0.424 nan 8.210 nan 0.000 0.480 50 W N 6.975 128.343 121.300 0.113 0.000 2.639 50 W HA 0.679 5.380 4.660 0.067 0.000 0.347 50 W C -0.997 175.624 176.519 0.169 0.000 1.067 50 W CA -0.214 57.164 57.345 0.055 0.000 1.218 50 W CB 1.429 30.941 29.460 0.087 0.000 1.393 50 W HN 0.444 nan 8.180 nan 0.000 0.557 51 Y N 0.679 121.192 120.300 0.355 0.000 2.661 51 Y HA 0.472 5.083 4.550 0.102 0.000 0.339 51 Y C -1.221 174.814 175.900 0.225 0.000 1.186 51 Y CA -2.411 55.848 58.100 0.265 0.000 1.137 51 Y CB 0.289 38.833 38.460 0.139 0.000 1.354 51 Y HN 0.576 nan 8.280 nan 0.000 0.469 52 W N 0.902 122.216 121.300 0.024 0.000 3.505 52 W HA 0.772 5.479 4.660 0.077 0.000 0.338 52 W C -0.663 175.793 176.519 -0.106 0.000 1.159 52 W CA -0.600 56.581 57.345 -0.273 0.000 0.981 52 W CB 1.110 30.017 29.460 -0.921 0.000 1.575 52 W HN 0.997 nan 8.180 nan 0.000 0.608 53 T N -0.884 113.366 114.554 -0.506 0.000 3.123 53 T HA 0.180 4.586 4.350 0.094 0.000 0.259 53 T C 0.451 174.740 174.700 -0.686 0.000 0.871 53 T CA 0.734 62.490 62.100 -0.573 0.000 0.857 53 T CB 0.016 68.759 68.868 -0.208 0.000 1.267 53 T HN 0.767 nan 8.240 nan 0.000 0.556 54 R N 0.910 121.119 120.500 -0.486 0.000 3.853 54 R HA -0.189 4.208 4.340 0.094 0.000 0.500 54 R C -0.626 175.652 176.300 -0.037 0.000 0.241 54 R CA 0.743 56.754 56.100 -0.148 0.000 1.562 54 R CB -1.012 29.026 30.300 -0.438 0.000 1.072 54 R HN 0.532 nan 8.270 nan 0.000 0.532 55 Q N 1.469 121.300 119.800 0.052 0.000 2.580 55 Q HA 0.039 4.436 4.340 0.094 0.000 0.232 55 Q C -0.810 175.180 176.000 -0.017 0.000 1.326 55 Q CA 0.695 56.517 55.803 0.032 0.000 0.887 55 Q CB 0.169 28.942 28.738 0.059 0.000 1.617 55 Q HN 0.394 nan 8.270 nan 0.000 0.554 56 D N 0.602 120.972 120.400 -0.050 0.000 4.113 56 D HA 0.377 5.074 4.640 0.094 0.000 0.322 56 D C -0.472 175.789 176.300 -0.066 0.000 1.576 56 D CA -0.466 53.491 54.000 -0.072 0.000 0.977 56 D CB 0.973 41.694 40.800 -0.131 0.000 1.429 56 D HN 0.201 nan 8.370 nan 0.000 0.645 57 R N 0.189 120.640 120.500 -0.083 0.000 2.544 57 R HA 0.268 4.665 4.340 0.094 0.000 0.426 57 R C -1.260 174.992 176.300 -0.081 0.000 0.943 57 R CA -0.043 56.017 56.100 -0.066 0.000 1.162 57 R CB 0.100 30.370 30.300 -0.049 0.000 1.588 57 R HN 0.519 nan 8.270 nan 0.000 0.563 58 D N -0.968 119.362 120.400 -0.117 0.000 2.753 58 D HA 0.303 5.000 4.640 0.094 0.000 0.224 58 D C -0.604 175.594 176.300 -0.170 0.000 1.213 58 D CA -0.630 53.294 54.000 -0.126 0.000 0.833 58 D CB 1.394 42.121 40.800 -0.122 0.000 1.607 58 D HN -0.171 nan 8.370 nan 0.000 0.463 59 L N 0.854 121.994 121.223 -0.139 0.000 2.399 59 L HA 0.537 4.933 4.340 0.094 0.000 0.266 59 L C 0.092 176.854 176.870 -0.180 0.000 1.114 59 L CA -0.362 54.395 54.840 -0.138 0.000 0.804 59 L CB 0.971 42.970 42.059 -0.100 0.000 1.146 59 L HN 0.505 nan 8.230 nan 0.000 0.451 60 E N 0.840 120.939 120.200 -0.168 0.000 2.331 60 E HA 0.339 4.745 4.350 0.094 0.000 0.275 60 E C -1.453 175.165 176.600 0.029 0.000 0.895 60 E CA -0.946 55.381 56.400 -0.121 0.000 0.753 60 E CB 1.922 31.508 29.700 -0.190 0.000 1.216 60 E HN 0.368 nan 8.360 nan 0.000 0.434 61 E N 2.860 123.078 120.200 0.030 0.000 2.481 61 E HA 0.034 4.441 4.350 0.094 0.000 0.263 61 E C -2.068 174.667 176.600 0.225 0.000 0.992 61 E CA -0.762 55.710 56.400 0.120 0.000 0.938 61 E CB 0.320 30.059 29.700 0.066 0.000 0.933 61 E HN 0.187 nan 8.360 nan 0.000 0.453 62 P HA 0.223 nan 4.420 nan 0.000 0.295 62 P C -0.865 176.537 177.300 0.170 0.000 1.354 62 P CA -0.438 62.829 63.100 0.277 0.000 0.814 62 P CB 0.463 32.322 31.700 0.265 0.000 0.935 63 I N 4.225 124.889 120.570 0.157 0.000 2.648 63 I HA 0.039 4.265 4.170 0.094 0.000 0.284 63 I C 1.633 177.797 176.117 0.079 0.000 1.153 63 I CA 0.944 62.314 61.300 0.116 0.000 1.426 63 I CB 0.182 38.249 38.000 0.113 0.000 1.381 63 I HN 0.484 nan 8.210 nan 0.000 0.571 64 N N 3.704 122.462 118.700 0.097 0.000 1.983 64 N HA -0.004 4.793 4.740 0.094 0.000 0.234 64 N C 0.915 176.494 175.510 0.115 0.000 1.339 64 N CA 0.013 53.101 53.050 0.064 0.000 0.826 64 N CB -0.423 38.079 38.487 0.025 0.000 1.156 64 N HN 0.417 nan 8.380 nan 0.000 0.468 65 F N 0.940 120.880 119.950 -0.017 0.000 2.104 65 F HA 0.324 4.906 4.527 0.092 0.000 0.288 65 F C 0.940 176.734 175.800 -0.010 0.000 1.107 65 F CA 0.242 58.232 58.000 -0.018 0.000 1.208 65 F CB 0.343 39.339 39.000 -0.008 0.000 1.033 65 F HN -0.105 nan 8.300 nan 0.000 0.478 66 R N 1.657 122.253 120.500 0.160 0.000 3.701 66 R HA 0.120 4.516 4.340 0.094 0.000 0.210 66 R C 0.538 176.864 176.300 0.043 0.000 1.598 66 R CA 0.097 56.237 56.100 0.067 0.000 1.427 66 R CB -0.605 29.747 30.300 0.087 0.000 1.339 66 R HN 0.222 nan 8.270 nan 0.000 0.720 67 L N 1.960 123.188 121.223 0.008 0.000 2.529 67 L HA 0.258 4.654 4.340 0.094 0.000 0.223 67 L C -1.077 175.801 176.870 0.014 0.000 1.113 67 L CA 0.426 55.274 54.840 0.013 0.000 0.861 67 L CB -0.413 41.641 42.059 -0.007 0.000 1.012 67 L HN 0.342 nan 8.230 nan 0.000 0.461 68 P HA 0.007 nan 4.420 nan 0.000 0.228 68 P C 0.523 177.781 177.300 -0.070 0.000 1.166 68 P CA 0.369 63.455 63.100 -0.023 0.000 0.812 68 P CB 0.160 31.852 31.700 -0.013 0.000 0.857 69 E N 1.216 121.387 120.200 -0.048 0.000 2.651 69 E HA 0.011 4.417 4.350 0.094 0.000 0.236 69 E C -0.151 176.383 176.600 -0.109 0.000 1.422 69 E CA -0.063 56.300 56.400 -0.062 0.000 1.534 69 E CB -1.396 28.307 29.700 0.005 0.000 1.381 69 E HN 0.118 nan 8.360 nan 0.000 0.435 70 N N 0.939 119.530 118.700 -0.181 0.000 2.710 70 N HA -0.258 4.539 4.740 0.094 0.000 0.249 70 N C 0.854 176.281 175.510 -0.138 0.000 1.059 70 N CA 0.598 53.516 53.050 -0.220 0.000 0.720 70 N CB -0.999 37.301 38.487 -0.312 0.000 0.983 70 N HN 0.334 nan 8.380 nan 0.000 0.544 71 R N 0.274 120.728 120.500 -0.077 0.000 2.303 71 R HA -0.019 4.377 4.340 0.094 0.000 0.225 71 R C 0.943 177.196 176.300 -0.079 0.000 1.114 71 R CA 1.074 57.160 56.100 -0.024 0.000 1.007 71 R CB 0.078 30.392 30.300 0.023 0.000 0.861 71 R HN 0.481 nan 8.270 nan 0.000 0.471 72 I N -0.087 120.378 120.570 -0.175 0.000 4.390 72 I HA 0.022 4.248 4.170 0.094 0.000 0.334 72 I C -0.063 175.863 176.117 -0.318 0.000 1.379 72 I CA -0.330 60.734 61.300 -0.392 0.000 1.197 72 I CB 0.773 38.515 38.000 -0.430 0.000 1.396 72 I HN -0.043 nan 8.210 nan 0.000 0.511 73 S N 2.767 118.358 115.700 -0.181 0.000 2.593 73 S HA 0.006 4.532 4.470 0.094 0.000 0.300 73 S C 0.207 174.736 174.600 -0.119 0.000 1.267 73 S CA -0.202 57.925 58.200 -0.122 0.000 1.065 73 S CB 0.058 63.170 63.200 -0.146 0.000 0.807 73 S HN 0.488 nan 8.310 nan 0.000 0.499 74 K N 2.273 122.613 120.400 -0.100 0.000 2.268 74 K HA 0.385 4.762 4.320 0.094 0.000 0.276 74 K C 0.238 176.838 176.600 -0.001 0.000 1.080 74 K CA -0.791 55.454 56.287 -0.069 0.000 0.910 74 K CB 1.080 33.485 32.500 -0.159 0.000 1.163 74 K HN 0.430 nan 8.250 nan 0.000 0.465 75 E N 2.036 122.248 120.200 0.019 0.000 2.072 75 E HA -0.116 4.291 4.350 0.094 0.000 0.190 75 E C -0.132 176.481 176.600 0.022 0.000 0.982 75 E CA 1.194 57.583 56.400 -0.019 0.000 0.803 75 E CB 0.094 29.734 29.700 -0.101 0.000 0.755 75 E HN 0.553 nan 8.360 nan 0.000 0.453 76 K N 0.921 121.359 120.400 0.063 0.000 2.731 76 K HA 0.112 4.488 4.320 0.094 0.000 0.257 76 K C -1.468 175.178 176.600 0.078 0.000 1.032 76 K CA -0.116 56.201 56.287 0.050 0.000 0.983 76 K CB 0.426 32.950 32.500 0.040 0.000 1.248 76 K HN -0.194 nan 8.250 nan 0.000 0.484 77 D N 1.240 121.692 120.400 0.086 0.000 2.737 77 D HA -0.167 4.529 4.640 0.094 0.000 0.233 77 D C -0.904 175.525 176.300 0.215 0.000 1.155 77 D CA 1.368 55.453 54.000 0.141 0.000 0.667 77 D CB -0.646 40.209 40.800 0.091 0.000 1.060 77 D HN 0.266 nan 8.370 nan 0.000 0.427 78 V N -0.449 119.596 119.914 0.218 0.000 3.088 78 V HA 0.192 4.368 4.120 0.094 0.000 0.272 78 V C -0.838 175.236 176.094 -0.032 0.000 1.611 78 V CA -1.032 61.376 62.300 0.180 0.000 0.990 78 V CB 2.234 34.115 31.823 0.095 0.000 1.234 78 V HN 0.024 nan 8.190 nan 0.000 0.453 79 L N 2.698 123.762 121.223 -0.264 0.000 2.418 79 L HA 0.586 4.983 4.340 0.094 0.000 0.265 79 L C -1.033 175.742 176.870 -0.160 0.000 1.143 79 L CA 0.323 54.884 54.840 -0.465 0.000 0.809 79 L CB 1.166 42.719 42.059 -0.844 0.000 1.124 79 L HN 0.776 nan 8.230 nan 0.000 0.456 80 W N 4.519 125.597 121.300 -0.369 0.000 2.740 80 W HA 0.392 5.116 4.660 0.106 0.000 0.316 80 W C -1.475 174.900 176.519 -0.240 0.000 1.020 80 W CA -0.483 56.748 57.345 -0.191 0.000 1.278 80 W CB 1.043 30.377 29.460 -0.211 0.000 1.224 80 W HN 0.177 nan 8.180 nan 0.000 0.393 81 F N 5.136 125.143 119.950 0.096 0.000 2.385 81 F HA 0.512 5.113 4.527 0.124 0.000 0.360 81 F C 0.698 176.605 175.800 0.179 0.000 1.122 81 F CA -1.214 56.841 58.000 0.091 0.000 1.090 81 F CB 1.015 40.002 39.000 -0.023 0.000 1.150 81 F HN 0.167 nan 8.300 nan 0.000 0.472 82 R N 2.929 123.609 120.500 0.299 0.000 2.472 82 R HA 0.564 4.960 4.340 0.094 0.000 0.294 82 R C -3.590 172.822 176.300 0.187 0.000 1.243 82 R CA -1.587 54.594 56.100 0.135 0.000 1.023 82 R CB 1.321 31.586 30.300 -0.058 0.000 1.157 82 R HN 0.262 nan 8.270 nan 0.000 0.530 83 P HA 0.259 nan 4.420 nan 0.000 0.285 83 P C -0.377 177.055 177.300 0.221 0.000 1.285 83 P CA -0.514 62.735 63.100 0.247 0.000 0.854 83 P CB 1.355 33.240 31.700 0.308 0.000 1.180 84 T N 0.269 114.933 114.554 0.183 0.000 2.860 84 T HA 0.439 4.846 4.350 0.094 0.000 0.299 84 T C -0.584 174.173 174.700 0.095 0.000 1.045 84 T CA 0.055 62.231 62.100 0.127 0.000 1.071 84 T CB -0.259 68.567 68.868 -0.069 0.000 0.985 84 T HN 0.269 nan 8.240 nan 0.000 0.537 85 L N 4.462 125.732 121.223 0.079 0.000 2.409 85 L HA 0.475 4.872 4.340 0.094 0.000 0.262 85 L C 0.771 177.673 176.870 0.053 0.000 0.992 85 L CA -0.510 54.371 54.840 0.069 0.000 0.817 85 L CB 1.514 43.622 42.059 0.082 0.000 1.350 85 L HN 0.762 nan 8.230 nan 0.000 0.411 86 L N 2.115 123.370 121.223 0.053 0.000 2.089 86 L HA -0.229 4.168 4.340 0.094 0.000 0.213 86 L C 1.135 178.051 176.870 0.078 0.000 1.079 86 L CA 1.595 56.468 54.840 0.054 0.000 0.758 86 L CB -0.005 42.085 42.059 0.051 0.000 0.891 86 L HN 0.861 nan 8.230 nan 0.000 0.433 87 N N 0.071 118.827 118.700 0.093 0.000 2.585 87 N HA -0.152 4.644 4.740 0.094 0.000 0.188 87 N C 0.884 176.497 175.510 0.171 0.000 1.102 87 N CA 0.930 54.063 53.050 0.138 0.000 0.920 87 N CB -0.233 38.337 38.487 0.138 0.000 0.963 87 N HN 0.399 nan 8.380 nan 0.000 0.447 88 D N -0.946 119.512 120.400 0.096 0.000 2.347 88 D HA -0.003 4.694 4.640 0.094 0.000 0.213 88 D C 0.025 176.420 176.300 0.158 0.000 0.985 88 D CA 0.489 54.508 54.000 0.032 0.000 0.879 88 D CB -0.233 40.571 40.800 0.007 0.000 0.919 88 D HN 0.047 nan 8.370 nan 0.000 0.526 89 T N 0.769 115.432 114.554 0.182 0.000 2.905 89 T HA 0.431 4.838 4.350 0.094 0.000 0.299 89 T C 0.637 175.572 174.700 0.392 0.000 1.024 89 T CA 0.718 62.946 62.100 0.214 0.000 1.151 89 T CB 0.692 69.646 68.868 0.144 0.000 0.987 89 T HN 0.300 nan 8.240 nan 0.000 0.535 90 G N 2.952 111.995 108.800 0.405 0.000 2.352 90 G HA2 0.131 4.147 3.960 0.094 0.000 0.302 90 G HA3 0.131 4.147 3.960 0.094 0.000 0.302 90 G C -1.532 173.652 174.900 0.473 0.000 1.370 90 G CA -1.117 44.245 45.100 0.437 0.000 0.918 90 G HN 0.580 nan 8.290 nan 0.000 0.610 91 N N -0.309 118.576 118.700 0.309 0.000 2.529 91 N HA 0.539 5.335 4.740 0.094 0.000 0.278 91 N C -1.059 174.588 175.510 0.229 0.000 1.146 91 N CA 0.323 53.514 53.050 0.235 0.000 0.980 91 N CB 1.121 39.669 38.487 0.102 0.000 1.124 91 N HN 0.454 nan 8.380 nan 0.000 0.458 92 Y N -0.442 119.739 120.300 -0.199 0.000 2.524 92 Y HA 0.392 5.014 4.550 0.120 0.000 0.344 92 Y C 0.244 175.895 175.900 -0.414 0.000 1.012 92 Y CA -0.666 57.287 58.100 -0.245 0.000 1.068 92 Y CB 2.347 40.557 38.460 -0.416 0.000 1.249 92 Y HN 0.255 nan 8.280 nan 0.000 0.468 93 T N 1.919 116.351 114.554 -0.204 0.000 2.916 93 T HA 0.501 4.907 4.350 0.094 0.000 0.298 93 T C -1.371 172.926 174.700 -0.672 0.000 1.031 93 T CA -0.700 61.128 62.100 -0.453 0.000 0.993 93 T CB 0.583 69.068 68.868 -0.639 0.000 1.045 93 T HN 0.786 nan 8.240 nan 0.000 0.454 94 c N 3.289 121.475 118.600 -0.689 0.000 2.712 94 c HA 0.964 5.591 4.570 0.094 0.000 0.308 94 c C -0.561 173.232 174.090 -0.495 0.000 1.201 94 c CA -1.148 54.645 56.329 -0.892 0.000 1.554 94 c CB 0.317 41.990 42.510 -1.395 0.000 2.117 94 c HN 1.153 nan 8.230 nan 0.000 0.480 95 M N 2.196 121.580 119.600 -0.360 0.000 2.622 95 M HA 0.783 5.320 4.480 0.094 0.000 0.276 95 M C -2.292 173.957 176.300 -0.085 0.000 1.265 95 M CA -0.701 54.495 55.300 -0.172 0.000 0.850 95 M CB 1.951 34.504 32.600 -0.078 0.000 1.720 95 M HN 0.682 nan 8.290 nan 0.000 0.465 96 L N 1.951 123.153 121.223 -0.034 0.000 2.362 96 L HA 0.689 5.086 4.340 0.094 0.000 0.275 96 L C -0.629 176.288 176.870 0.079 0.000 0.998 96 L CA -0.787 54.091 54.840 0.064 0.000 0.820 96 L CB 1.927 44.087 42.059 0.168 0.000 1.270 96 L HN 0.731 nan 8.230 nan 0.000 0.415 97 R N 3.123 123.698 120.500 0.126 0.000 2.494 97 R HA 0.456 4.852 4.340 0.094 0.000 0.305 97 R C -1.500 174.895 176.300 0.158 0.000 0.959 97 R CA -0.450 55.723 56.100 0.121 0.000 0.864 97 R CB 1.760 32.112 30.300 0.087 0.000 1.159 97 R HN 0.621 nan 8.270 nan 0.000 0.446 98 N N 0.768 119.577 118.700 0.181 0.000 2.262 98 N HA 0.209 5.005 4.740 0.094 0.000 0.295 98 N C 0.265 175.841 175.510 0.110 0.000 1.161 98 N CA -0.301 52.834 53.050 0.142 0.000 0.767 98 N CB 1.908 40.502 38.487 0.178 0.000 1.499 98 N HN 0.399 nan 8.380 nan 0.000 0.476 99 T N 0.378 114.974 114.554 0.070 0.000 2.802 99 T HA -0.116 4.291 4.350 0.094 0.000 0.269 99 T C 1.179 175.917 174.700 0.065 0.000 1.062 99 T CA 1.950 64.082 62.100 0.054 0.000 1.133 99 T CB -0.036 68.853 68.868 0.035 0.000 0.852 99 T HN 0.565 nan 8.240 nan 0.000 0.485 100 T N -0.794 113.813 114.554 0.089 0.000 2.983 100 T HA 0.174 4.581 4.350 0.094 0.000 0.250 100 T C 0.419 175.229 174.700 0.182 0.000 1.037 100 T CA 0.043 62.208 62.100 0.108 0.000 1.142 100 T CB -0.028 68.896 68.868 0.092 0.000 0.876 100 T HN 0.414 nan 8.240 nan 0.000 0.455 101 Y N 0.829 121.148 120.300 0.030 0.000 2.304 101 Y HA 0.461 5.068 4.550 0.095 0.000 0.328 101 Y C -0.228 175.707 175.900 0.058 0.000 1.123 101 Y CA -0.960 57.169 58.100 0.048 0.000 1.218 101 Y CB 0.776 39.269 38.460 0.055 0.000 1.207 101 Y HN 0.187 nan 8.280 nan 0.000 0.495 102 c N 3.871 122.300 118.600 -0.285 0.000 3.082 102 c HA 0.807 5.434 4.570 0.094 0.000 0.324 102 c C -1.625 172.242 174.090 -0.371 0.000 1.210 102 c CA -0.215 55.967 56.329 -0.246 0.000 1.366 102 c CB 0.736 43.186 42.510 -0.099 0.000 1.756 102 c HN 0.937 nan 8.230 nan 0.000 0.485 103 S N 3.388 118.943 115.700 -0.241 0.000 2.561 103 S HA 0.497 5.024 4.470 0.094 0.000 0.292 103 S C -1.449 173.073 174.600 -0.131 0.000 1.107 103 S CA -0.894 57.192 58.200 -0.189 0.000 0.969 103 S CB 0.415 63.498 63.200 -0.194 0.000 1.150 103 S HN 1.156 nan 8.310 nan 0.000 0.451 104 K N 0.585 120.935 120.400 -0.085 0.000 2.385 104 K HA 0.933 5.309 4.320 0.094 0.000 0.248 104 K C -1.340 175.258 176.600 -0.004 0.000 0.955 104 K CA -1.120 55.120 56.287 -0.079 0.000 0.816 104 K CB 2.459 34.928 32.500 -0.051 0.000 1.250 104 K HN 0.781 nan 8.250 nan 0.000 0.434 105 V N -0.260 119.618 119.914 -0.059 0.000 3.147 105 V HA 0.802 4.978 4.120 0.094 0.000 0.299 105 V C -1.878 174.208 176.094 -0.014 0.000 1.302 105 V CA -0.339 61.967 62.300 0.009 0.000 1.015 105 V CB 2.107 33.906 31.823 -0.040 0.000 1.086 105 V HN 1.201 nan 8.190 nan 0.000 0.437 106 A N 4.437 127.291 122.820 0.057 0.000 2.413 106 A HA 1.049 5.425 4.320 0.094 0.000 0.307 106 A C -1.304 176.389 177.584 0.181 0.000 1.087 106 A CA -0.426 51.623 52.037 0.020 0.000 0.750 106 A CB 1.700 20.698 19.000 -0.003 0.000 1.296 106 A HN 1.910 nan 8.150 nan 0.000 0.423 107 F N -0.220 119.803 119.950 0.122 0.000 2.653 107 F HA 0.606 5.113 4.527 -0.033 0.000 0.327 107 F C -3.015 172.875 175.800 0.151 0.000 1.195 107 F CA -2.659 55.408 58.000 0.112 0.000 0.993 107 F CB 1.454 40.503 39.000 0.082 0.000 1.259 107 F HN 0.248 nan 8.300 nan 0.000 0.478 108 P HA 0.046 nan 4.420 nan 0.000 0.265 108 P C -0.750 176.652 177.300 0.170 0.000 1.222 108 P CA 0.110 63.313 63.100 0.171 0.000 0.767 108 P CB 1.670 33.449 31.700 0.132 0.000 0.801 109 L N 4.680 125.988 121.223 0.140 0.000 2.272 109 L HA 0.271 4.668 4.340 0.094 0.000 0.284 109 L C -0.002 176.885 176.870 0.028 0.000 1.045 109 L CA -0.346 54.510 54.840 0.027 0.000 0.842 109 L CB 0.143 42.077 42.059 -0.208 0.000 1.224 109 L HN 0.244 nan 8.230 nan 0.000 0.430 110 E N 4.359 124.561 120.200 0.005 0.000 2.130 110 E HA 0.327 4.734 4.350 0.094 0.000 0.284 110 E C -0.648 175.922 176.600 -0.051 0.000 1.018 110 E CA -0.686 55.713 56.400 -0.001 0.000 0.817 110 E CB 1.551 31.250 29.700 -0.003 0.000 1.078 110 E HN 0.350 nan 8.360 nan 0.000 0.396 111 V N 4.302 124.196 119.914 -0.034 0.000 2.488 111 V HA 0.091 4.267 4.120 0.094 0.000 0.277 111 V C 0.015 176.087 176.094 -0.037 0.000 1.046 111 V CA -0.510 61.759 62.300 -0.052 0.000 0.986 111 V CB 1.257 33.065 31.823 -0.026 0.000 0.989 111 V HN 0.465 nan 8.190 nan 0.000 0.475 112 V N 5.877 125.751 119.914 -0.068 0.000 2.398 112 V HA 0.327 4.504 4.120 0.094 0.000 0.286 112 V C 0.233 176.368 176.094 0.069 0.000 1.026 112 V CA -0.681 61.584 62.300 -0.057 0.000 0.868 112 V CB 1.559 33.250 31.823 -0.219 0.000 0.982 112 V HN 0.882 nan 8.190 nan 0.000 0.443 113 Q N 3.130 122.980 119.800 0.082 0.000 2.394 113 Q HA 0.354 4.750 4.340 0.094 0.000 0.248 113 Q C -0.305 175.817 176.000 0.203 0.000 0.992 113 Q CA -0.079 55.795 55.803 0.118 0.000 0.888 113 Q CB 1.337 30.110 28.738 0.059 0.000 1.257 113 Q HN 0.563 nan 8.270 nan 0.000 0.462 114 K N 1.814 122.309 120.400 0.158 0.000 2.397 114 K HA 0.156 4.532 4.320 0.094 0.000 0.253 114 K C -1.327 175.249 176.600 -0.041 0.000 0.932 114 K CA -0.628 55.731 56.287 0.119 0.000 0.795 114 K CB 1.463 33.907 32.500 -0.094 0.000 1.159 114 K HN 0.494 nan 8.250 nan 0.000 0.424 115 D N 1.460 121.828 120.400 -0.053 0.000 2.313 115 D HA 0.032 4.728 4.640 0.094 0.000 0.247 115 D C 0.679 176.789 176.300 -0.317 0.000 1.094 115 D CA 0.238 54.153 54.000 -0.143 0.000 0.925 115 D CB 1.909 42.648 40.800 -0.100 0.000 1.188 115 D HN 0.476 nan 8.370 nan 0.000 0.430 116 S N 1.252 116.735 115.700 -0.362 0.000 2.481 116 S HA -0.097 4.429 4.470 0.094 0.000 0.231 116 S C 1.533 175.614 174.600 -0.865 0.000 0.996 116 S CA 0.371 58.237 58.200 -0.556 0.000 0.942 116 S CB -0.145 62.825 63.200 -0.382 0.000 0.768 116 S HN 0.637 nan 8.310 nan 0.000 0.520 117 c N 1.116 119.362 118.600 -0.590 0.000 2.613 117 c HA 0.396 5.022 4.570 0.094 0.000 0.273 117 c C 0.316 174.194 174.090 -0.354 0.000 1.304 117 c CA -0.561 55.464 56.329 -0.506 0.000 1.702 117 c CB -2.168 40.204 42.510 -0.230 0.000 1.792 117 c HN 0.716 nan 8.230 nan 0.000 0.588 118 F N -0.495 119.361 119.950 -0.156 0.000 2.840 118 F HA -0.173 4.409 4.527 0.091 0.000 0.310 118 F C 0.423 176.221 175.800 -0.004 0.000 0.688 118 F CA 0.223 58.155 58.000 -0.113 0.000 1.286 118 F CB -2.530 36.401 39.000 -0.116 0.000 1.612 118 F HN 0.314 nan 8.300 nan 0.000 0.335 119 N N 1.685 120.434 118.700 0.082 0.000 2.483 119 N HA 0.472 5.269 4.740 0.094 0.000 0.264 119 N C 0.130 175.721 175.510 0.135 0.000 1.197 119 N CA 0.559 53.664 53.050 0.091 0.000 0.927 119 N CB 1.458 39.962 38.487 0.028 0.000 1.065 119 N HN 0.227 nan 8.380 nan 0.000 0.461 120 S N 0.938 116.726 115.700 0.146 0.000 2.565 120 S HA 0.266 4.793 4.470 0.094 0.000 0.274 120 S C -2.112 172.528 174.600 0.067 0.000 1.144 120 S CA -0.627 57.661 58.200 0.147 0.000 0.849 120 S CB 1.697 65.081 63.200 0.306 0.000 1.103 120 S HN 0.318 nan 8.310 nan 0.000 0.455 121 P HA 0.084 nan 4.420 nan 0.000 0.230 121 P C 0.060 177.336 177.300 -0.040 0.000 1.158 121 P CA 0.640 63.736 63.100 -0.007 0.000 0.769 121 P CB 0.078 31.768 31.700 -0.017 0.000 0.807 122 M N 1.018 120.567 119.600 -0.086 0.000 2.260 122 M HA -0.013 4.523 4.480 0.094 0.000 0.348 122 M C 0.532 176.797 176.300 -0.058 0.000 1.342 122 M CA 0.625 55.839 55.300 -0.143 0.000 1.040 122 M CB 0.300 32.714 32.600 -0.311 0.000 1.810 122 M HN -0.121 nan 8.290 nan 0.000 0.453 123 K N 5.100 125.466 120.400 -0.056 0.000 2.401 123 K HA 0.302 4.679 4.320 0.094 0.000 0.278 123 K C -0.552 176.043 176.600 -0.007 0.000 1.018 123 K CA 0.140 56.414 56.287 -0.022 0.000 0.981 123 K CB 0.301 32.786 32.500 -0.026 0.000 0.933 123 K HN 0.643 nan 8.250 nan 0.000 0.477 124 L N 4.018 125.253 121.223 0.020 0.000 2.317 124 L HA 0.380 4.777 4.340 0.094 0.000 0.281 124 L C -2.089 174.804 176.870 0.038 0.000 1.024 124 L CA -2.389 52.476 54.840 0.042 0.000 0.810 124 L CB 1.286 43.388 42.059 0.070 0.000 1.240 124 L HN 0.312 nan 8.230 nan 0.000 0.427 125 P HA 0.175 nan 4.420 nan 0.000 0.276 125 P C -0.517 176.820 177.300 0.062 0.000 1.243 125 P CA -0.335 62.791 63.100 0.044 0.000 0.768 125 P CB 0.978 32.712 31.700 0.057 0.000 0.856 126 V N 4.411 124.345 119.914 0.034 0.000 2.614 126 V HA 0.062 4.239 4.120 0.094 0.000 0.291 126 V C 0.495 176.604 176.094 0.025 0.000 1.049 126 V CA 0.198 62.517 62.300 0.032 0.000 1.038 126 V CB 0.109 31.931 31.823 -0.001 0.000 0.980 126 V HN 0.617 nan 8.190 nan 0.000 0.481 127 H N 4.639 123.670 119.070 -0.066 0.000 2.791 127 H HA 0.376 4.987 4.556 0.092 0.000 0.272 127 H C -0.186 175.039 175.328 -0.172 0.000 1.188 127 H CA -0.963 55.019 56.048 -0.111 0.000 1.436 127 H CB 0.811 30.502 29.762 -0.118 0.000 1.467 127 H HN 0.583 nan 8.280 nan 0.000 0.500 128 K N 2.435 122.722 120.400 -0.188 0.000 2.485 128 K HA 0.152 4.529 4.320 0.094 0.000 0.277 128 K C -0.624 175.810 176.600 -0.277 0.000 0.990 128 K CA 0.015 56.190 56.287 -0.186 0.000 0.994 128 K CB 0.456 32.880 32.500 -0.127 0.000 0.906 128 K HN 0.275 nan 8.250 nan 0.000 0.488 129 L N 3.818 124.857 121.223 -0.307 0.000 2.476 129 L HA 0.301 4.697 4.340 0.094 0.000 0.269 129 L C -1.554 175.130 176.870 -0.311 0.000 0.965 129 L CA -0.557 54.045 54.840 -0.397 0.000 0.845 129 L CB 0.976 42.797 42.059 -0.396 0.000 1.259 129 L HN 0.465 nan 8.230 nan 0.000 0.403 130 Y N 4.289 124.454 120.300 -0.226 0.000 2.511 130 Y HA 0.208 4.815 4.550 0.095 0.000 0.332 130 Y C 0.851 176.633 175.900 -0.196 0.000 1.177 130 Y CA -0.344 57.574 58.100 -0.303 0.000 1.422 130 Y CB 0.264 38.268 38.460 -0.759 0.000 1.271 130 Y HN 0.461 nan 8.280 nan 0.000 0.550 131 I N 3.078 123.691 120.570 0.072 0.000 2.692 131 I HA -0.076 4.150 4.170 0.094 0.000 0.284 131 I C 0.676 176.878 176.117 0.142 0.000 1.159 131 I CA 0.283 61.630 61.300 0.079 0.000 1.423 131 I CB 0.316 38.358 38.000 0.071 0.000 1.380 131 I HN 0.839 nan 8.210 nan 0.000 0.580 132 E N 3.462 123.748 120.200 0.144 0.000 2.885 132 E HA -0.317 4.090 4.350 0.094 0.000 0.267 132 E C -0.618 176.135 176.600 0.255 0.000 1.100 132 E CA 0.520 57.019 56.400 0.165 0.000 0.779 132 E CB -1.435 28.341 29.700 0.126 0.000 1.383 132 E HN 0.576 nan 8.360 nan 0.000 0.443 133 Y N -0.174 120.180 120.300 0.089 0.000 2.459 133 Y HA 0.016 4.622 4.550 0.095 0.000 0.349 133 Y C 2.130 178.070 175.900 0.068 0.000 1.266 133 Y CA 0.128 58.280 58.100 0.087 0.000 1.483 133 Y CB 0.542 39.078 38.460 0.127 0.000 1.362 133 Y HN 0.091 nan 8.280 nan 0.000 0.628 134 G N 2.267 111.086 108.800 0.032 0.000 2.459 134 G HA2 -0.162 3.854 3.960 0.094 0.000 0.217 134 G HA3 -0.162 3.854 3.960 0.094 0.000 0.217 134 G C -0.060 174.880 174.900 0.066 0.000 1.183 134 G CA 1.119 46.227 45.100 0.013 0.000 0.776 134 G HN 0.563 nan 8.290 nan 0.000 0.552 135 I N -1.060 119.564 120.570 0.091 0.000 2.741 135 I HA 0.330 4.557 4.170 0.094 0.000 0.288 135 I C -1.778 174.417 176.117 0.131 0.000 1.482 135 I CA -0.739 60.623 61.300 0.104 0.000 1.050 135 I CB 1.548 39.581 38.000 0.056 0.000 1.388 135 I HN 0.283 nan 8.210 nan 0.000 0.428 136 Q N 6.638 126.522 119.800 0.141 0.000 2.668 136 Q HA 0.747 5.143 4.340 0.094 0.000 0.298 136 Q C -1.359 174.704 176.000 0.105 0.000 1.071 136 Q CA -1.148 54.724 55.803 0.115 0.000 0.789 136 Q CB 3.072 31.856 28.738 0.077 0.000 1.497 136 Q HN 0.715 nan 8.270 nan 0.000 0.460 137 R N -0.694 119.838 120.500 0.054 0.000 2.741 137 R HA 0.690 5.087 4.340 0.094 0.000 0.274 137 R C -1.663 174.609 176.300 -0.046 0.000 1.029 137 R CA -0.796 55.330 56.100 0.044 0.000 0.880 137 R CB 0.829 31.127 30.300 -0.003 0.000 1.264 137 R HN 0.564 nan 8.270 nan 0.000 0.465 138 I N 0.518 121.030 120.570 -0.097 0.000 2.647 138 I HA 0.349 4.575 4.170 0.094 0.000 0.295 138 I C -0.555 175.551 176.117 -0.018 0.000 1.078 138 I CA -0.899 60.309 61.300 -0.153 0.000 1.048 138 I CB 2.765 40.584 38.000 -0.302 0.000 1.239 138 I HN 0.576 nan 8.210 nan 0.000 0.421 139 T N 3.610 118.207 114.554 0.072 0.000 2.867 139 T HA 0.156 4.563 4.350 0.094 0.000 0.282 139 T C -0.347 174.502 174.700 0.248 0.000 1.000 139 T CA -0.233 61.973 62.100 0.176 0.000 1.042 139 T CB 1.199 70.135 68.868 0.113 0.000 0.973 139 T HN 0.597 nan 8.240 nan 0.000 0.465 140 c N 5.890 124.670 118.600 0.299 0.000 2.519 140 c HA 0.058 4.685 4.570 0.094 0.000 0.402 140 c C -0.651 173.478 174.090 0.065 0.000 1.475 140 c CA -1.218 55.177 56.329 0.110 0.000 1.504 140 c CB -0.399 42.092 42.510 -0.032 0.000 2.454 140 c HN 0.742 nan 8.230 nan 0.000 0.615 141 P HA -0.139 nan 4.420 nan 0.000 0.214 141 P C 0.827 178.143 177.300 0.026 0.000 1.172 141 P CA 1.635 64.763 63.100 0.047 0.000 0.925 141 P CB 0.092 31.815 31.700 0.039 0.000 0.793 142 N N -1.839 116.859 118.700 -0.003 0.000 2.497 142 N HA 0.072 4.868 4.740 0.094 0.000 0.284 142 N C 0.683 176.179 175.510 -0.022 0.000 1.459 142 N CA -0.030 53.024 53.050 0.007 0.000 0.899 142 N CB -0.009 38.487 38.487 0.015 0.000 1.316 142 N HN -0.220 nan 8.380 nan 0.000 0.500 143 V N -0.224 119.675 119.914 -0.026 0.000 2.809 143 V HA -0.071 4.105 4.120 0.094 0.000 0.256 143 V C 0.388 176.508 176.094 0.042 0.000 1.080 143 V CA 0.770 63.056 62.300 -0.023 0.000 1.102 143 V CB -0.373 31.475 31.823 0.041 0.000 0.705 143 V HN 0.350 nan 8.190 nan 0.000 0.475 144 D N 0.920 121.339 120.400 0.031 0.000 2.648 144 D HA 0.089 4.786 4.640 0.094 0.000 0.229 144 D C 1.394 177.680 176.300 -0.024 0.000 1.119 144 D CA 1.476 55.457 54.000 -0.031 0.000 0.850 144 D CB 0.691 41.482 40.800 -0.016 0.000 1.169 144 D HN 0.433 nan 8.370 nan 0.000 0.489 145 G N 2.425 111.126 108.800 -0.164 0.000 2.189 145 G HA2 -0.389 3.628 3.960 0.094 0.000 0.267 145 G HA3 -0.389 3.628 3.960 0.094 0.000 0.267 145 G C 0.847 175.655 174.900 -0.153 0.000 0.975 145 G CA 0.385 45.388 45.100 -0.162 0.000 0.644 145 G HN 0.591 nan 8.290 nan 0.000 0.537 146 Y N -0.169 119.977 120.300 -0.257 0.000 2.509 146 Y HA 0.379 4.980 4.550 0.085 0.000 0.293 146 Y C 1.255 177.210 175.900 0.090 0.000 1.133 146 Y CA 1.453 59.533 58.100 -0.032 0.000 1.283 146 Y CB 0.062 38.563 38.460 0.068 0.000 1.001 146 Y HN 0.565 nan 8.280 nan 0.000 0.555 147 F N -2.725 117.195 119.950 -0.049 0.000 2.703 147 F HA 0.588 5.170 4.527 0.091 0.000 0.308 147 F C -3.086 172.672 175.800 -0.070 0.000 1.126 147 F CA -3.032 54.870 58.000 -0.164 0.000 0.959 147 F CB -0.050 38.624 39.000 -0.543 0.000 1.297 147 F HN -0.415 nan 8.300 nan 0.000 0.441 148 P HA 0.176 nan 4.420 nan 0.000 0.270 148 P C 0.153 177.506 177.300 0.087 0.000 1.223 148 P CA -0.237 62.902 63.100 0.065 0.000 0.785 148 P CB 1.268 33.016 31.700 0.080 0.000 0.923 149 S N 0.284 116.006 115.700 0.037 0.000 2.474 149 S HA -0.088 4.439 4.470 0.094 0.000 0.235 149 S C 1.913 176.556 174.600 0.073 0.000 0.997 149 S CA 1.087 59.315 58.200 0.046 0.000 0.949 149 S CB -0.426 62.785 63.200 0.017 0.000 0.766 149 S HN 0.511 nan 8.310 nan 0.000 0.517 150 S N 1.302 117.045 115.700 0.072 0.000 2.368 150 S HA -0.020 4.507 4.470 0.094 0.000 0.224 150 S C 1.090 175.739 174.600 0.081 0.000 1.029 150 S CA 0.772 59.011 58.200 0.065 0.000 0.988 150 S CB -0.506 62.727 63.200 0.055 0.000 0.838 150 S HN 0.579 nan 8.310 nan 0.000 0.462 151 V N 0.803 120.787 119.914 0.117 0.000 2.649 151 V HA 0.514 4.691 4.120 0.094 0.000 0.292 151 V C -0.444 175.718 176.094 0.113 0.000 1.055 151 V CA -0.769 61.596 62.300 0.108 0.000 1.023 151 V CB 0.805 32.699 31.823 0.118 0.000 0.992 151 V HN -0.066 nan 8.190 nan 0.000 0.480 152 K N 5.336 125.775 120.400 0.065 0.000 2.293 152 K HA 0.615 4.991 4.320 0.094 0.000 0.267 152 K C -2.554 174.052 176.600 0.009 0.000 1.010 152 K CA -1.664 54.656 56.287 0.056 0.000 0.875 152 K CB 1.370 33.896 32.500 0.044 0.000 1.106 152 K HN 0.713 nan 8.250 nan 0.000 0.450 153 P HA 0.312 nan 4.420 nan 0.000 0.286 153 P C -0.560 176.716 177.300 -0.040 0.000 1.261 153 P CA -0.506 62.547 63.100 -0.080 0.000 0.821 153 P CB 0.844 32.451 31.700 -0.155 0.000 1.013 154 T N 2.483 116.998 114.554 -0.064 0.000 2.889 154 T HA 0.562 4.969 4.350 0.094 0.000 0.291 154 T C 0.066 174.724 174.700 -0.069 0.000 0.995 154 T CA -0.118 61.950 62.100 -0.053 0.000 1.092 154 T CB 0.045 68.876 68.868 -0.063 0.000 0.954 154 T HN 0.440 nan 8.240 nan 0.000 0.506 155 I N 2.909 123.446 120.570 -0.055 0.000 2.651 155 I HA 0.399 4.626 4.170 0.094 0.000 0.287 155 I C -0.426 175.618 176.117 -0.122 0.000 1.244 155 I CA -0.450 60.786 61.300 -0.107 0.000 1.061 155 I CB 1.490 39.428 38.000 -0.103 0.000 1.286 155 I HN 0.745 nan 8.210 nan 0.000 0.434 156 T N 2.145 116.595 114.554 -0.175 0.000 2.945 156 T HA 0.657 5.064 4.350 0.094 0.000 0.286 156 T C -0.981 173.468 174.700 -0.418 0.000 1.025 156 T CA -0.356 61.619 62.100 -0.207 0.000 1.039 156 T CB 1.370 70.120 68.868 -0.197 0.000 1.068 156 T HN 0.584 nan 8.240 nan 0.000 0.497 157 W N 0.161 121.193 121.300 -0.448 0.000 2.736 157 W HA 0.708 5.426 4.660 0.096 0.000 0.355 157 W C -1.350 174.733 176.519 -0.726 0.000 1.102 157 W CA -0.796 56.310 57.345 -0.398 0.000 1.164 157 W CB 1.447 30.750 29.460 -0.261 0.000 1.422 157 W HN 0.669 nan 8.180 nan 0.000 0.572 158 Y N 1.199 121.573 120.300 0.124 0.000 2.479 158 Y HA 0.252 4.859 4.550 0.094 0.000 0.338 158 Y C 0.649 176.552 175.900 0.005 0.000 1.055 158 Y CA -1.280 56.857 58.100 0.063 0.000 1.023 158 Y CB 2.024 40.541 38.460 0.095 0.000 1.287 158 Y HN 0.462 nan 8.280 nan 0.000 0.447 159 M N 1.668 121.338 119.600 0.115 0.000 2.197 159 M HA 0.300 4.836 4.480 0.094 0.000 0.241 159 M C 1.511 177.846 176.300 0.058 0.000 1.225 159 M CA 1.950 57.183 55.300 -0.112 0.000 1.079 159 M CB -0.434 32.164 32.600 -0.003 0.000 1.090 159 M HN 0.851 nan 8.290 nan 0.000 0.456 160 G N -0.816 108.103 108.800 0.198 0.000 2.913 160 G HA2 -0.119 3.897 3.960 0.094 0.000 0.145 160 G HA3 -0.119 3.897 3.960 0.094 0.000 0.145 160 G C 0.786 175.818 174.900 0.220 0.000 1.801 160 G CA 0.193 45.408 45.100 0.191 0.000 1.033 160 G HN 0.719 nan 8.290 nan 0.000 0.495 161 c N -0.344 118.302 118.600 0.078 0.000 2.539 161 c HA 0.277 4.903 4.570 0.094 0.000 0.271 161 c C 0.238 174.389 174.090 0.101 0.000 1.412 161 c CA -0.856 55.486 56.329 0.022 0.000 1.729 161 c CB -1.854 40.555 42.510 -0.168 0.000 1.739 161 c HN 0.300 nan 8.230 nan 0.000 0.570 162 Y N 2.208 122.653 120.300 0.242 0.000 2.637 162 Y HA 0.137 4.744 4.550 0.094 0.000 0.350 162 Y C 0.851 176.977 175.900 0.376 0.000 1.069 162 Y CA 0.315 58.582 58.100 0.279 0.000 1.397 162 Y CB -0.081 38.526 38.460 0.246 0.000 1.163 162 Y HN 0.207 nan 8.280 nan 0.000 0.527 163 K N 3.954 124.675 120.400 0.534 0.000 2.414 163 K HA 0.135 4.512 4.320 0.094 0.000 0.272 163 K C -0.452 176.216 176.600 0.113 0.000 0.993 163 K CA -0.223 56.217 56.287 0.255 0.000 0.964 163 K CB 0.367 32.970 32.500 0.171 0.000 0.925 163 K HN 0.665 nan 8.250 nan 0.000 0.487 164 I N 5.420 125.834 120.570 -0.260 0.000 2.308 164 I HA 0.017 4.244 4.170 0.094 0.000 0.293 164 I C -0.244 175.709 176.117 -0.273 0.000 1.078 164 I CA 0.140 61.046 61.300 -0.658 0.000 1.292 164 I CB 0.354 37.877 38.000 -0.795 0.000 1.423 164 I HN 0.645 nan 8.210 nan 0.000 0.493 165 Q N 5.005 124.837 119.800 0.053 0.000 2.327 165 Q HA 0.372 4.769 4.340 0.094 0.000 0.265 165 Q C -0.468 175.691 176.000 0.266 0.000 0.993 165 Q CA -0.907 54.963 55.803 0.112 0.000 0.885 165 Q CB 1.364 30.149 28.738 0.078 0.000 1.379 165 Q HN 0.482 nan 8.270 nan 0.000 0.408 166 N N 0.001 118.799 118.700 0.163 0.000 2.741 166 N HA -0.169 4.627 4.740 0.094 0.000 0.251 166 N C -1.269 174.348 175.510 0.180 0.000 1.112 166 N CA 0.928 54.056 53.050 0.130 0.000 0.750 166 N CB -1.220 37.311 38.487 0.074 0.000 1.119 166 N HN 0.557 nan 8.380 nan 0.000 0.561 167 F N 1.118 121.031 119.950 -0.061 0.000 2.545 167 F HA 0.044 4.628 4.527 0.094 0.000 0.348 167 F C 2.164 177.927 175.800 -0.063 0.000 1.163 167 F CA -0.028 57.930 58.000 -0.069 0.000 1.331 167 F CB 0.288 39.235 39.000 -0.089 0.000 1.138 167 F HN 0.252 nan 8.300 nan 0.000 0.602 168 N N 0.455 119.178 118.700 0.039 0.000 2.331 168 N HA -0.151 4.645 4.740 0.094 0.000 0.180 168 N C 0.575 176.105 175.510 0.034 0.000 1.019 168 N CA 1.388 54.444 53.050 0.010 0.000 0.881 168 N CB -0.118 38.350 38.487 -0.031 0.000 0.972 168 N HN 0.589 nan 8.380 nan 0.000 0.435 169 N N -0.848 117.887 118.700 0.058 0.000 2.081 169 N HA 0.071 4.867 4.740 0.094 0.000 0.230 169 N C -1.282 174.216 175.510 -0.021 0.000 1.351 169 N CA -0.260 52.813 53.050 0.038 0.000 0.840 169 N CB 0.462 38.989 38.487 0.067 0.000 1.189 169 N HN 0.041 nan 8.380 nan 0.000 0.503 170 V N 1.799 121.683 119.914 -0.049 0.000 2.581 170 V HA 0.601 4.777 4.120 0.094 0.000 0.303 170 V C -0.316 175.618 176.094 -0.267 0.000 1.041 170 V CA -0.622 61.497 62.300 -0.302 0.000 0.907 170 V CB 2.044 33.637 31.823 -0.384 0.000 0.994 170 V HN 0.087 nan 8.190 nan 0.000 0.442 171 I N 4.893 125.242 120.570 -0.368 0.000 2.548 171 I HA 0.371 4.598 4.170 0.094 0.000 0.287 171 I C -2.867 173.037 176.117 -0.355 0.000 1.103 171 I CA -1.905 59.229 61.300 -0.277 0.000 1.049 171 I CB 2.776 40.675 38.000 -0.167 0.000 1.232 171 I HN 0.405 nan 8.210 nan 0.000 0.429 172 P HA 0.211 nan 4.420 nan 0.000 0.276 172 P C -0.951 176.265 177.300 -0.140 0.000 1.235 172 P CA -0.025 62.894 63.100 -0.302 0.000 0.772 172 P CB 0.513 32.146 31.700 -0.111 0.000 0.871 173 E N 2.642 122.781 120.200 -0.100 0.000 2.914 173 E HA 0.384 4.791 4.350 0.094 0.000 0.246 173 E C 0.751 177.383 176.600 0.053 0.000 1.146 173 E CA -0.457 55.928 56.400 -0.025 0.000 0.803 173 E CB 0.552 30.222 29.700 -0.051 0.000 1.409 173 E HN 0.655 nan 8.360 nan 0.000 0.392 174 G N 2.185 111.043 108.800 0.097 0.000 2.602 174 G HA2 -0.450 3.567 3.960 0.094 0.000 0.310 174 G HA3 -0.450 3.567 3.960 0.094 0.000 0.310 174 G C 0.910 175.955 174.900 0.242 0.000 1.183 174 G CA 0.810 45.990 45.100 0.133 0.000 0.979 174 G HN 0.504 nan 8.290 nan 0.000 0.545 175 M N 1.983 121.709 119.600 0.209 0.000 2.492 175 M HA 0.199 4.735 4.480 0.094 0.000 0.262 175 M C 0.673 177.231 176.300 0.429 0.000 1.090 175 M CA 0.902 56.366 55.300 0.274 0.000 1.110 175 M CB -0.149 32.555 32.600 0.172 0.000 1.407 175 M HN 0.476 nan 8.290 nan 0.000 0.470 176 N N 0.621 119.464 118.700 0.238 0.000 2.456 176 N HA 0.375 5.172 4.740 0.094 0.000 0.296 176 N C -1.531 173.802 175.510 -0.295 0.000 1.102 176 N CA -0.469 52.614 53.050 0.054 0.000 0.924 176 N CB 1.674 40.161 38.487 0.001 0.000 1.186 176 N HN 0.065 nan 8.380 nan 0.000 0.492 177 L N 0.943 121.795 121.223 -0.619 0.000 2.305 177 L HA 0.400 4.796 4.340 0.094 0.000 0.284 177 L C -0.579 176.020 176.870 -0.451 0.000 1.013 177 L CA -0.236 54.064 54.840 -0.900 0.000 0.819 177 L CB 1.083 42.257 42.059 -1.476 0.000 1.227 177 L HN 0.415 nan 8.230 nan 0.000 0.417 178 S N 5.144 120.599 115.700 -0.409 0.000 2.462 178 S HA 0.596 5.122 4.470 0.094 0.000 0.294 178 S C -0.707 173.735 174.600 -0.265 0.000 1.144 178 S CA -0.221 57.873 58.200 -0.177 0.000 1.088 178 S CB 0.503 63.629 63.200 -0.124 0.000 1.009 178 S HN 0.365 nan 8.310 nan 0.000 0.484 179 F N 2.604 122.476 119.950 -0.130 0.000 2.388 179 F HA 0.342 4.925 4.527 0.093 0.000 0.358 179 F C 0.834 176.620 175.800 -0.022 0.000 1.122 179 F CA -0.867 57.089 58.000 -0.075 0.000 1.056 179 F CB 0.879 39.827 39.000 -0.086 0.000 1.155 179 F HN 0.397 nan 8.300 nan 0.000 0.461 180 L N 3.778 125.066 121.223 0.109 0.000 2.044 180 L HA 0.077 4.473 4.340 0.094 0.000 0.205 180 L C 0.604 177.538 176.870 0.106 0.000 1.075 180 L CA 1.322 56.211 54.840 0.082 0.000 0.747 180 L CB -0.051 42.030 42.059 0.038 0.000 0.903 180 L HN 0.389 nan 8.230 nan 0.000 0.435 181 I N 0.024 120.666 120.570 0.121 0.000 2.641 181 I HA 0.253 4.479 4.170 0.094 0.000 0.275 181 I C -0.075 176.126 176.117 0.140 0.000 1.129 181 I CA -0.674 60.700 61.300 0.123 0.000 1.094 181 I CB 0.686 38.740 38.000 0.090 0.000 1.232 181 I HN -0.042 nan 8.210 nan 0.000 0.503 182 A N 7.485 130.398 122.820 0.156 0.000 2.524 182 A HA 0.305 4.682 4.320 0.094 0.000 0.271 182 A C 0.062 177.706 177.584 0.100 0.000 1.097 182 A CA 0.585 52.700 52.037 0.130 0.000 0.791 182 A CB -0.110 18.909 19.000 0.032 0.000 1.028 182 A HN 0.692 nan 8.150 nan 0.000 0.518 183 L N 2.700 123.990 121.223 0.112 0.000 2.332 183 L HA 0.371 4.768 4.340 0.094 0.000 0.269 183 L C 1.512 178.430 176.870 0.079 0.000 1.016 183 L CA -0.914 53.977 54.840 0.086 0.000 0.809 183 L CB 1.287 43.395 42.059 0.081 0.000 1.280 183 L HN 0.682 nan 8.230 nan 0.000 0.447 184 I N 0.307 120.912 120.570 0.059 0.000 2.300 184 I HA -0.323 3.903 4.170 0.094 0.000 0.252 184 I C 2.088 178.248 176.117 0.071 0.000 1.119 184 I CA 1.275 62.606 61.300 0.051 0.000 1.384 184 I CB 0.016 38.040 38.000 0.039 0.000 1.062 184 I HN 0.715 nan 8.210 nan 0.000 0.426 185 S N 0.348 116.094 115.700 0.077 0.000 2.465 185 S HA -0.182 4.344 4.470 0.094 0.000 0.241 185 S C 1.374 176.056 174.600 0.137 0.000 1.000 185 S CA 1.187 59.437 58.200 0.083 0.000 0.964 185 S CB -0.631 62.608 63.200 0.065 0.000 0.763 185 S HN 0.601 nan 8.310 nan 0.000 0.512 186 N N 0.873 119.681 118.700 0.179 0.000 2.412 186 N HA 0.089 4.886 4.740 0.094 0.000 0.184 186 N C -0.400 175.315 175.510 0.342 0.000 1.101 186 N CA -0.287 52.950 53.050 0.312 0.000 0.881 186 N CB 0.072 38.770 38.487 0.351 0.000 0.969 186 N HN 0.279 nan 8.380 nan 0.000 0.459 187 N N 0.889 119.712 118.700 0.205 0.000 2.374 187 N HA 0.273 5.069 4.740 0.094 0.000 0.241 187 N C 0.469 176.134 175.510 0.258 0.000 1.262 187 N CA 0.939 54.104 53.050 0.192 0.000 0.880 187 N CB 0.640 39.188 38.487 0.102 0.000 1.105 187 N HN 0.244 nan 8.380 nan 0.000 0.438 188 G N -0.094 108.868 108.800 0.270 0.000 2.326 188 G HA2 -0.046 3.970 3.960 0.094 0.000 0.413 188 G HA3 -0.046 3.970 3.960 0.094 0.000 0.413 188 G C -1.473 173.597 174.900 0.284 0.000 1.444 188 G CA -1.153 44.068 45.100 0.202 0.000 1.002 188 G HN 0.695 nan 8.290 nan 0.000 0.649 189 N N 0.201 119.003 118.700 0.170 0.000 2.497 189 N HA 0.473 5.270 4.740 0.094 0.000 0.268 189 N C -0.875 174.736 175.510 0.167 0.000 1.171 189 N CA 0.005 53.180 53.050 0.209 0.000 0.948 189 N CB 0.785 39.357 38.487 0.141 0.000 1.069 189 N HN 0.415 nan 8.380 nan 0.000 0.460 190 Y N 0.094 120.480 120.300 0.143 0.000 2.567 190 Y HA 0.596 5.202 4.550 0.092 0.000 0.333 190 Y C 0.621 176.591 175.900 0.117 0.000 1.106 190 Y CA -0.867 57.339 58.100 0.176 0.000 1.157 190 Y CB 2.248 40.849 38.460 0.235 0.000 1.277 190 Y HN 0.387 nan 8.280 nan 0.000 0.490 191 T N 1.291 115.978 114.554 0.223 0.000 3.395 191 T HA 0.449 4.855 4.350 0.094 0.000 0.330 191 T C -1.127 173.441 174.700 -0.219 0.000 1.076 191 T CA -0.759 61.285 62.100 -0.093 0.000 1.070 191 T CB -0.578 67.980 68.868 -0.517 0.000 1.119 191 T HN 0.920 nan 8.240 nan 0.000 0.462 192 c N 3.402 121.698 118.600 -0.507 0.000 2.405 192 c HA 0.939 5.565 4.570 0.094 0.000 0.365 192 c C -0.059 173.707 174.090 -0.539 0.000 1.233 192 c CA -0.669 55.055 56.329 -1.008 0.000 2.230 192 c CB -0.067 41.379 42.510 -1.773 0.000 2.443 192 c HN 0.726 nan 8.230 nan 0.000 0.556 193 V N 3.921 123.594 119.914 -0.401 0.000 2.439 193 V HA 0.395 4.572 4.120 0.094 0.000 0.277 193 V C -0.037 175.965 176.094 -0.154 0.000 1.008 193 V CA -0.270 61.936 62.300 -0.158 0.000 0.846 193 V CB 0.902 32.780 31.823 0.091 0.000 1.031 193 V HN 0.976 nan 8.190 nan 0.000 0.441 194 V N 4.961 124.782 119.914 -0.154 0.000 2.407 194 V HA 0.680 4.856 4.120 0.094 0.000 0.278 194 V C 0.267 176.284 176.094 -0.129 0.000 1.037 194 V CA 0.539 62.767 62.300 -0.121 0.000 0.900 194 V CB 1.740 33.530 31.823 -0.055 0.000 0.983 194 V HN 0.893 nan 8.190 nan 0.000 0.459 195 T N 7.517 121.956 114.554 -0.192 0.000 2.925 195 T HA 0.768 5.175 4.350 0.094 0.000 0.285 195 T C -1.029 173.551 174.700 -0.200 0.000 1.021 195 T CA -0.139 61.769 62.100 -0.319 0.000 1.042 195 T CB 1.407 70.025 68.868 -0.416 0.000 1.037 195 T HN 0.996 nan 8.240 nan 0.000 0.481 196 Y N -0.475 119.652 120.300 -0.289 0.000 2.565 196 Y HA 0.640 5.244 4.550 0.091 0.000 0.330 196 Y C -3.438 172.392 175.900 -0.117 0.000 1.150 196 Y CA -2.859 55.072 58.100 -0.283 0.000 1.055 196 Y CB 0.717 38.825 38.460 -0.588 0.000 1.337 196 Y HN 0.369 nan 8.280 nan 0.000 0.457 197 P HA 0.381 nan 4.420 nan 0.000 0.292 197 P C -1.411 176.036 177.300 0.244 0.000 1.283 197 P CA -0.204 62.924 63.100 0.046 0.000 0.835 197 P CB 2.437 34.145 31.700 0.014 0.000 1.017 198 E N 2.426 122.746 120.200 0.200 0.000 2.349 198 E HA 0.195 4.602 4.350 0.094 0.000 0.290 198 E C -0.710 176.002 176.600 0.187 0.000 0.901 198 E CA -0.481 56.108 56.400 0.316 0.000 0.800 198 E CB 0.247 30.342 29.700 0.658 0.000 1.303 198 E HN 0.272 nan 8.360 nan 0.000 0.397 199 N N 3.034 121.800 118.700 0.110 0.000 2.735 199 N HA -0.205 4.591 4.740 0.094 0.000 0.248 199 N C 0.363 175.880 175.510 0.012 0.000 1.083 199 N CA 1.690 54.773 53.050 0.054 0.000 0.703 199 N CB -1.489 37.035 38.487 0.062 0.000 1.005 199 N HN 1.008 nan 8.380 nan 0.000 0.550 200 G N -1.124 107.672 108.800 -0.006 0.000 2.171 200 G HA2 -0.310 3.706 3.960 0.094 0.000 0.238 200 G HA3 -0.310 3.706 3.960 0.094 0.000 0.238 200 G C -0.167 174.673 174.900 -0.099 0.000 1.039 200 G CA 0.366 45.440 45.100 -0.042 0.000 0.759 200 G HN 0.594 nan 8.290 nan 0.000 0.501 201 R N -0.687 119.718 120.500 -0.159 0.000 2.643 201 R HA 0.542 4.938 4.340 0.094 0.000 0.269 201 R C -0.361 175.662 176.300 -0.462 0.000 1.037 201 R CA -0.134 55.767 56.100 -0.333 0.000 0.894 201 R CB 1.469 31.480 30.300 -0.481 0.000 1.238 201 R HN 0.424 nan 8.270 nan 0.000 0.459 202 T N -0.099 114.174 114.554 -0.469 0.000 2.753 202 T HA 0.531 4.937 4.350 0.094 0.000 0.297 202 T C -0.190 174.166 174.700 -0.574 0.000 0.981 202 T CA -0.464 61.363 62.100 -0.455 0.000 0.956 202 T CB 0.035 68.736 68.868 -0.279 0.000 0.936 202 T HN 0.166 nan 8.240 nan 0.000 0.463 203 F N 1.805 121.450 119.950 -0.508 0.000 2.397 203 F HA 0.491 5.076 4.527 0.097 0.000 0.331 203 F C 0.913 176.427 175.800 -0.477 0.000 1.090 203 F CA -0.852 56.880 58.000 -0.448 0.000 1.065 203 F CB 1.016 39.662 39.000 -0.590 0.000 1.184 203 F HN 0.592 nan 8.300 nan 0.000 0.499 204 H N 1.719 120.758 119.070 -0.051 0.000 2.479 204 H HA 0.661 5.272 4.556 0.093 0.000 0.335 204 H C -1.108 174.211 175.328 -0.016 0.000 1.142 204 H CA -0.583 55.427 56.048 -0.063 0.000 1.234 204 H CB 1.397 31.121 29.762 -0.063 0.000 1.503 204 H HN 0.346 nan 8.280 nan 0.000 0.510 205 L N 2.044 123.298 121.223 0.052 0.000 2.471 205 L HA 0.263 4.660 4.340 0.094 0.000 0.263 205 L C -0.339 176.496 176.870 -0.057 0.000 0.985 205 L CA -0.279 54.553 54.840 -0.014 0.000 0.868 205 L CB 1.560 43.583 42.059 -0.060 0.000 1.203 205 L HN 0.682 nan 8.230 nan 0.000 0.429 206 T N 4.217 118.728 114.554 -0.072 0.000 2.758 206 T HA 0.786 5.192 4.350 0.094 0.000 0.285 206 T C -0.531 174.128 174.700 -0.068 0.000 0.981 206 T CA -0.586 61.428 62.100 -0.142 0.000 0.965 206 T CB 0.370 69.109 68.868 -0.215 0.000 0.927 206 T HN 0.585 nan 8.240 nan 0.000 0.448 207 R N 2.167 122.614 120.500 -0.088 0.000 2.673 207 R HA 0.702 5.099 4.340 0.094 0.000 0.281 207 R C -1.152 175.133 176.300 -0.025 0.000 0.991 207 R CA -1.010 55.105 56.100 0.024 0.000 0.896 207 R CB 1.616 31.920 30.300 0.007 0.000 1.201 207 R HN 0.611 nan 8.270 nan 0.000 0.457 208 T N 2.987 117.582 114.554 0.068 0.000 2.886 208 T HA 0.589 4.995 4.350 0.094 0.000 0.292 208 T C -0.748 174.020 174.700 0.112 0.000 1.012 208 T CA -0.773 61.369 62.100 0.071 0.000 0.982 208 T CB 1.226 70.135 68.868 0.069 0.000 1.018 208 T HN 0.559 nan 8.240 nan 0.000 0.451 209 L N 1.951 123.261 121.223 0.146 0.000 2.393 209 L HA 0.832 5.228 4.340 0.094 0.000 0.260 209 L C -0.261 176.719 176.870 0.184 0.000 1.002 209 L CA -0.886 54.038 54.840 0.141 0.000 0.818 209 L CB 0.758 42.892 42.059 0.125 0.000 1.369 209 L HN 0.870 nan 8.230 nan 0.000 0.412 210 T N -0.467 114.180 114.554 0.155 0.000 2.743 210 T HA 0.647 5.053 4.350 0.094 0.000 0.292 210 T C 0.033 174.811 174.700 0.130 0.000 0.972 210 T CA -0.508 61.700 62.100 0.180 0.000 0.967 210 T CB 0.974 69.922 68.868 0.133 0.000 0.926 210 T HN 0.471 nan 8.240 nan 0.000 0.459 211 V N 4.393 124.382 119.914 0.125 0.000 2.649 211 V HA 0.536 4.713 4.120 0.094 0.000 0.292 211 V C 0.389 176.479 176.094 -0.007 0.000 1.055 211 V CA -0.542 61.720 62.300 -0.064 0.000 1.023 211 V CB 1.180 32.773 31.823 -0.384 0.000 0.992 211 V HN 0.832 nan 8.190 nan 0.000 0.480 212 K N 3.243 123.599 120.400 -0.073 0.000 2.578 212 K HA 0.438 4.815 4.320 0.094 0.000 0.250 212 K C -1.347 175.184 176.600 -0.116 0.000 0.955 212 K CA -0.507 55.742 56.287 -0.063 0.000 0.825 212 K CB 1.972 34.437 32.500 -0.059 0.000 1.151 212 K HN 0.433 nan 8.250 nan 0.000 0.432 213 V N 4.600 124.458 119.914 -0.092 0.000 2.530 213 V HA 0.359 4.536 4.120 0.094 0.000 0.282 213 V C 0.491 176.524 176.094 -0.101 0.000 1.048 213 V CA -0.464 61.779 62.300 -0.095 0.000 0.997 213 V CB 1.146 32.943 31.823 -0.043 0.000 0.987 213 V HN 0.538 nan 8.190 nan 0.000 0.477 214 V N 2.192 122.055 119.914 -0.085 0.000 3.156 214 V HA 0.950 5.126 4.120 0.094 0.000 0.310 214 V C 0.406 176.532 176.094 0.053 0.000 1.234 214 V CA -0.643 61.582 62.300 -0.125 0.000 1.065 214 V CB 1.405 33.070 31.823 -0.264 0.000 1.088 214 V HN 0.878 nan 8.190 nan 0.000 0.451 215 G N 0.687 109.544 108.800 0.096 0.000 2.441 215 G HA2 0.432 4.449 3.960 0.094 0.000 0.243 215 G HA3 0.432 4.449 3.960 0.094 0.000 0.243 215 G C 0.139 175.141 174.900 0.170 0.000 1.281 215 G CA 0.080 45.287 45.100 0.179 0.000 0.854 215 G HN 0.941 nan 8.290 nan 0.000 0.560 216 S N 2.471 118.188 115.700 0.028 0.000 2.573 216 S HA 0.159 4.686 4.470 0.094 0.000 0.277 216 S C -1.208 173.238 174.600 -0.257 0.000 1.346 216 S CA -0.542 57.542 58.200 -0.194 0.000 1.034 216 S CB 1.418 64.629 63.200 0.018 0.000 0.879 216 S HN 0.464 nan 8.310 nan 0.000 0.528 217 P HA 0.025 nan 4.420 nan 0.000 0.233 217 P C 1.119 178.367 177.300 -0.086 0.000 1.167 217 P CA 0.479 63.397 63.100 -0.303 0.000 0.770 217 P CB 0.136 31.600 31.700 -0.393 0.000 0.837 218 K N 0.658 121.066 120.400 0.013 0.000 2.286 218 K HA -0.143 4.234 4.320 0.094 0.000 0.203 218 K C 0.237 176.860 176.600 0.038 0.000 1.045 218 K CA 1.539 57.869 56.287 0.070 0.000 0.935 218 K CB -0.264 32.327 32.500 0.152 0.000 0.737 218 K HN 0.091 nan 8.250 nan 0.000 0.460 219 N N -0.258 118.459 118.700 0.029 0.000 2.238 219 N HA 0.168 4.964 4.740 0.094 0.000 0.235 219 N C -1.126 174.408 175.510 0.041 0.000 1.209 219 N CA 0.045 53.123 53.050 0.046 0.000 0.879 219 N CB 1.419 39.952 38.487 0.077 0.000 1.136 219 N HN 0.165 nan 8.380 nan 0.000 0.517 220 A N 0.724 123.544 122.820 -0.000 0.000 2.473 220 A HA 0.409 4.786 4.320 0.094 0.000 0.282 220 A C -0.050 177.534 177.584 -0.000 0.000 1.163 220 A CA 0.026 52.054 52.037 -0.015 0.000 0.827 220 A CB -0.065 18.895 19.000 -0.068 0.000 1.098 220 A HN 0.115 nan 8.150 nan 0.000 0.515 221 V N 5.164 125.089 119.914 0.017 0.000 2.925 221 V HA 0.550 4.726 4.120 0.094 0.000 0.311 221 V C -2.496 173.600 176.094 0.005 0.000 1.104 221 V CA -2.140 60.170 62.300 0.016 0.000 0.954 221 V CB 2.463 34.306 31.823 0.035 0.000 1.022 221 V HN 0.739 nan 8.190 nan 0.000 0.427 222 P HA 0.117 nan 4.420 nan 0.000 0.266 222 P C -2.666 174.589 177.300 -0.075 0.000 1.186 222 P CA -0.340 62.745 63.100 -0.026 0.000 0.767 222 P CB -0.271 31.411 31.700 -0.030 0.000 0.820 223 P HA -0.055 nan 4.420 nan 0.000 0.265 223 P C -0.505 176.610 177.300 -0.308 0.000 1.187 223 P CA 0.391 63.269 63.100 -0.370 0.000 0.766 223 P CB 0.351 31.717 31.700 -0.556 0.000 0.820 224 V N 5.420 125.136 119.914 -0.330 0.000 2.370 224 V HA 0.278 4.454 4.120 0.094 0.000 0.283 224 V C -0.238 175.533 176.094 -0.538 0.000 1.023 224 V CA -0.858 61.241 62.300 -0.336 0.000 0.857 224 V CB 0.380 32.059 31.823 -0.240 0.000 0.985 224 V HN 0.270 nan 8.190 nan 0.000 0.443 225 I N 6.874 127.200 120.570 -0.407 0.000 2.416 225 I HA 0.290 4.517 4.170 0.094 0.000 0.288 225 I C 0.812 176.752 176.117 -0.294 0.000 1.051 225 I CA 0.356 61.440 61.300 -0.360 0.000 1.375 225 I CB 0.465 38.305 38.000 -0.266 0.000 1.407 225 I HN 0.773 nan 8.210 nan 0.000 0.516 226 H N 2.347 121.372 119.070 -0.075 0.000 2.422 226 H HA 0.017 4.629 4.556 0.094 0.000 0.303 226 H C 2.130 177.454 175.328 -0.007 0.000 1.033 226 H CA 0.742 56.765 56.048 -0.041 0.000 1.335 226 H CB 0.623 30.368 29.762 -0.028 0.000 1.458 226 H HN 0.614 nan 8.280 nan 0.000 0.556 227 S N 0.477 116.263 115.700 0.144 0.000 2.371 227 S HA -0.023 4.503 4.470 0.094 0.000 0.224 227 S C -1.244 173.477 174.600 0.201 0.000 1.029 227 S CA 0.525 58.830 58.200 0.175 0.000 0.978 227 S CB -0.614 62.705 63.200 0.199 0.000 0.833 227 S HN 0.204 nan 8.310 nan 0.000 0.466 228 P HA 0.115 nan 4.420 nan 0.000 0.261 228 P C 0.171 177.521 177.300 0.082 0.000 1.650 228 P CA -0.028 63.164 63.100 0.154 0.000 0.846 228 P CB -0.729 31.004 31.700 0.055 0.000 1.758 229 N N 0.265 119.014 118.700 0.082 0.000 2.309 229 N HA -0.175 4.622 4.740 0.094 0.000 0.182 229 N C 0.315 175.882 175.510 0.094 0.000 1.018 229 N CA 1.139 54.236 53.050 0.078 0.000 0.876 229 N CB -0.546 37.984 38.487 0.072 0.000 0.972 229 N HN 0.018 nan 8.380 nan 0.000 0.434 230 D N -1.369 119.049 120.400 0.031 0.000 2.265 230 D HA -0.185 4.511 4.640 0.094 0.000 0.165 230 D C 0.858 177.115 176.300 -0.072 0.000 1.190 230 D CA 1.613 55.596 54.000 -0.028 0.000 1.121 230 D CB -1.599 39.186 40.800 -0.026 0.000 1.158 230 D HN 0.467 nan 8.370 nan 0.000 0.481 231 H N -0.225 118.796 119.070 -0.082 0.000 2.389 231 H HA 0.173 4.785 4.556 0.094 0.000 0.299 231 H C 0.683 175.939 175.328 -0.120 0.000 1.081 231 H CA 1.338 57.337 56.048 -0.082 0.000 1.345 231 H CB 0.296 30.020 29.762 -0.062 0.000 1.393 231 H HN 0.044 nan 8.280 nan 0.000 0.520 232 V N 2.691 122.574 119.914 -0.052 0.000 2.353 232 V HA 0.096 4.272 4.120 0.094 0.000 0.264 232 V C -0.369 175.478 176.094 -0.413 0.000 1.049 232 V CA -0.450 61.719 62.300 -0.219 0.000 0.896 232 V CB 0.779 32.447 31.823 -0.258 0.000 1.025 232 V HN 0.017 nan 8.190 nan 0.000 0.475 233 V N 6.064 125.792 119.914 -0.309 0.000 2.432 233 V HA 0.287 4.463 4.120 0.094 0.000 0.275 233 V C -0.445 175.480 176.094 -0.281 0.000 1.043 233 V CA -0.734 61.406 62.300 -0.267 0.000 0.925 233 V CB 0.611 32.355 31.823 -0.130 0.000 0.985 233 V HN 0.688 nan 8.190 nan 0.000 0.466 234 Y N 3.716 124.006 120.300 -0.017 0.000 2.650 234 Y HA 0.385 4.991 4.550 0.094 0.000 0.343 234 Y C 0.814 176.694 175.900 -0.032 0.000 1.078 234 Y CA -0.812 57.275 58.100 -0.022 0.000 1.356 234 Y CB 0.174 38.615 38.460 -0.031 0.000 1.204 234 Y HN 0.782 nan 8.280 nan 0.000 0.508 235 E N 1.940 122.196 120.200 0.093 0.000 2.183 235 E HA 0.653 5.059 4.350 0.094 0.000 0.271 235 E C -1.065 175.568 176.600 0.055 0.000 0.919 235 E CA -1.224 55.208 56.400 0.054 0.000 0.781 235 E CB 1.672 31.384 29.700 0.021 0.000 1.140 235 E HN -0.003 nan 8.360 nan 0.000 0.402 236 K N 2.975 123.400 120.400 0.041 0.000 2.652 236 K HA 0.199 4.576 4.320 0.094 0.000 0.249 236 K C -0.947 175.667 176.600 0.023 0.000 0.986 236 K CA -0.670 55.637 56.287 0.033 0.000 0.867 236 K CB 1.690 34.209 32.500 0.033 0.000 1.201 236 K HN 0.617 nan 8.250 nan 0.000 0.450 237 E N 2.609 122.820 120.200 0.019 0.000 2.425 237 E HA 0.118 4.525 4.350 0.094 0.000 0.258 237 E C -2.117 174.491 176.600 0.013 0.000 1.151 237 E CA -1.800 54.608 56.400 0.014 0.000 0.958 237 E CB -0.207 29.500 29.700 0.011 0.000 0.968 237 E HN 0.269 nan 8.360 nan 0.000 0.451 238 P HA -0.068 nan 4.420 nan 0.000 0.257 238 P C 0.351 177.656 177.300 0.008 0.000 1.162 238 P CA 0.920 64.026 63.100 0.010 0.000 0.762 238 P CB -0.093 31.612 31.700 0.008 0.000 0.753 239 G N 3.195 111.999 108.800 0.007 0.000 2.370 239 G HA2 -0.241 3.775 3.960 0.094 0.000 0.295 239 G HA3 -0.241 3.775 3.960 0.094 0.000 0.295 239 G C 0.366 175.269 174.900 0.004 0.000 1.045 239 G CA -0.232 44.871 45.100 0.004 0.000 1.199 239 G HN 0.654 nan 8.290 nan 0.000 0.513 240 E N -0.049 120.154 120.200 0.005 0.000 2.548 240 E HA 0.159 4.566 4.350 0.094 0.000 0.206 240 E C 0.849 177.451 176.600 0.004 0.000 1.005 240 E CA 0.047 56.451 56.400 0.007 0.000 0.951 240 E CB 0.101 29.809 29.700 0.012 0.000 1.035 240 E HN 0.776 nan 8.360 nan 0.000 0.470 241 E N 0.664 120.862 120.200 -0.002 0.000 2.476 241 E HA -0.225 4.182 4.350 0.094 0.000 0.251 241 E C 0.179 176.772 176.600 -0.012 0.000 1.130 241 E CA 0.169 56.564 56.400 -0.008 0.000 0.736 241 E CB -1.937 27.761 29.700 -0.004 0.000 1.298 241 E HN 0.333 nan 8.360 nan 0.000 0.400 242 L N 0.449 121.663 121.223 -0.014 0.000 2.543 242 L HA 0.127 4.523 4.340 0.094 0.000 0.285 242 L C 0.050 176.888 176.870 -0.054 0.000 1.236 242 L CA -0.259 54.567 54.840 -0.023 0.000 0.871 242 L CB 0.372 42.417 42.059 -0.024 0.000 1.121 242 L HN 0.175 nan 8.230 nan 0.000 0.501 243 L N 4.078 125.265 121.223 -0.060 0.000 2.333 243 L HA 0.723 5.119 4.340 0.094 0.000 0.269 243 L C -0.763 175.994 176.870 -0.189 0.000 1.010 243 L CA -0.702 54.083 54.840 -0.091 0.000 0.818 243 L CB 1.537 43.575 42.059 -0.035 0.000 1.306 243 L HN 0.427 nan 8.230 nan 0.000 0.430 244 I N 1.682 122.113 120.570 -0.230 0.000 2.563 244 I HA 0.394 4.621 4.170 0.094 0.000 0.281 244 I C -2.645 173.421 176.117 -0.085 0.000 1.110 244 I CA -1.479 59.604 61.300 -0.362 0.000 1.073 244 I CB 1.878 39.542 38.000 -0.560 0.000 1.215 244 I HN 0.514 nan 8.210 nan 0.000 0.460 245 P HA 0.299 nan 4.420 nan 0.000 0.288 245 P C -0.636 176.827 177.300 0.272 0.000 1.267 245 P CA -0.422 62.781 63.100 0.172 0.000 0.815 245 P CB 1.413 33.198 31.700 0.141 0.000 0.989 246 c N 3.799 122.566 118.600 0.278 0.000 2.437 246 c HA 0.484 5.110 4.570 0.094 0.000 0.307 246 c C 0.178 174.306 174.090 0.063 0.000 1.093 246 c CA -0.103 56.305 56.329 0.130 0.000 1.463 246 c CB -1.184 41.259 42.510 -0.111 0.000 1.926 246 c HN 0.728 nan 8.230 nan 0.000 0.420 247 T N 2.755 117.363 114.554 0.090 0.000 2.817 247 T HA 0.694 5.100 4.350 0.094 0.000 0.293 247 T C -0.487 174.244 174.700 0.051 0.000 0.964 247 T CA -0.382 61.779 62.100 0.102 0.000 1.085 247 T CB 1.111 70.067 68.868 0.147 0.000 0.921 247 T HN 0.545 nan 8.240 nan 0.000 0.502 248 V N 4.160 124.084 119.914 0.017 0.000 2.686 248 V HA 0.376 4.552 4.120 0.094 0.000 0.306 248 V C -1.151 174.854 176.094 -0.150 0.000 1.065 248 V CA -1.257 60.931 62.300 -0.185 0.000 0.894 248 V CB 1.627 33.259 31.823 -0.318 0.000 1.004 248 V HN 0.950 nan 8.190 nan 0.000 0.424 249 Y N 4.805 124.869 120.300 -0.393 0.000 2.313 249 Y HA 0.704 5.311 4.550 0.095 0.000 0.332 249 Y C -1.063 174.604 175.900 -0.388 0.000 1.071 249 Y CA -0.912 57.067 58.100 -0.202 0.000 1.169 249 Y CB 1.067 39.510 38.460 -0.029 0.000 1.192 249 Y HN 0.517 nan 8.280 nan 0.000 0.487 250 F N 3.711 123.281 119.950 -0.634 0.000 2.444 250 F HA 0.416 5.000 4.527 0.095 0.000 0.342 250 F C 0.488 175.865 175.800 -0.706 0.000 1.121 250 F CA -0.643 57.061 58.000 -0.494 0.000 0.997 250 F CB 1.540 40.402 39.000 -0.229 0.000 1.130 250 F HN 0.410 nan 8.300 nan 0.000 0.454 251 S N 2.815 118.364 115.700 -0.252 0.000 2.593 251 S HA 0.215 4.741 4.470 0.094 0.000 0.269 251 S C -0.667 173.967 174.600 0.057 0.000 1.334 251 S CA -0.418 57.736 58.200 -0.077 0.000 1.015 251 S CB 0.517 63.737 63.200 0.034 0.000 0.912 251 S HN 0.436 nan 8.310 nan 0.000 0.541 252 F N 2.245 122.175 119.950 -0.033 0.000 2.404 252 F HA 0.632 5.215 4.527 0.093 0.000 0.345 252 F C -0.633 175.157 175.800 -0.016 0.000 1.110 252 F CA -0.562 57.430 58.000 -0.014 0.000 1.130 252 F CB 0.074 39.081 39.000 0.010 0.000 1.129 252 F HN 0.345 nan 8.300 nan 0.000 0.500 253 L N 6.624 127.287 121.223 -0.932 0.000 2.415 253 L HA 0.330 4.727 4.340 0.094 0.000 0.256 253 L C 0.644 176.925 176.870 -0.981 0.000 1.010 253 L CA -0.877 53.469 54.840 -0.825 0.000 0.826 253 L CB 2.519 44.366 42.059 -0.355 0.000 1.405 253 L HN 0.696 nan 8.230 nan 0.000 0.410 254 M N 0.023 119.269 119.600 -0.589 0.000 2.115 254 M HA -0.070 4.467 4.480 0.094 0.000 0.261 254 M C 0.588 176.775 176.300 -0.188 0.000 1.079 254 M CA 1.580 56.681 55.300 -0.332 0.000 1.143 254 M CB -0.203 32.318 32.600 -0.132 0.000 1.332 254 M HN 0.624 nan 8.290 nan 0.000 0.421 255 D N 1.090 121.402 120.400 -0.147 0.000 2.663 255 D HA 0.012 4.708 4.640 0.094 0.000 0.243 255 D C -0.360 175.877 176.300 -0.105 0.000 1.218 255 D CA 0.004 53.944 54.000 -0.099 0.000 0.846 255 D CB 0.116 40.873 40.800 -0.072 0.000 1.014 255 D HN -0.042 nan 8.370 nan 0.000 0.476 256 S N 0.678 116.293 115.700 -0.141 0.000 2.411 256 S HA 0.206 4.732 4.470 0.094 0.000 0.294 256 S C -0.081 174.455 174.600 -0.107 0.000 1.115 256 S CA -0.985 57.139 58.200 -0.127 0.000 1.071 256 S CB 0.115 63.214 63.200 -0.169 0.000 0.967 256 S HN 0.252 nan 8.310 nan 0.000 0.488 257 R N 4.092 124.540 120.500 -0.086 0.000 2.391 257 R HA 0.314 4.711 4.340 0.094 0.000 0.310 257 R C -1.070 175.154 176.300 -0.127 0.000 1.174 257 R CA -0.676 55.370 56.100 -0.091 0.000 1.118 257 R CB -0.859 29.409 30.300 -0.055 0.000 1.134 257 R HN 0.379 nan 8.270 nan 0.000 0.524 258 N N 2.585 121.122 118.700 -0.272 0.000 2.475 258 N HA 0.096 4.893 4.740 0.094 0.000 0.267 258 N C -0.620 174.703 175.510 -0.312 0.000 1.169 258 N CA 0.120 52.834 53.050 -0.559 0.000 0.947 258 N CB 0.951 38.647 38.487 -1.318 0.000 1.061 258 N HN 0.495 nan 8.380 nan 0.000 0.466 259 E N 0.490 120.657 120.200 -0.055 0.000 2.256 259 E HA 0.573 4.979 4.350 0.094 0.000 0.268 259 E C -1.056 175.736 176.600 0.319 0.000 0.877 259 E CA -0.860 55.633 56.400 0.155 0.000 0.757 259 E CB 2.115 31.956 29.700 0.236 0.000 1.183 259 E HN 0.112 nan 8.360 nan 0.000 0.418 260 V N 2.550 122.635 119.914 0.285 0.000 2.709 260 V HA 0.689 4.866 4.120 0.094 0.000 0.308 260 V C -1.344 174.921 176.094 0.285 0.000 1.062 260 V CA -0.881 61.533 62.300 0.191 0.000 0.901 260 V CB 1.095 32.988 31.823 0.116 0.000 1.003 260 V HN 0.839 nan 8.190 nan 0.000 0.425 261 W N 2.850 124.136 121.300 -0.022 0.000 3.571 261 W HA 0.695 5.411 4.660 0.094 0.000 0.294 261 W C -1.902 174.614 176.519 -0.005 0.000 1.257 261 W CA -1.475 55.881 57.345 0.019 0.000 1.206 261 W CB 0.350 29.834 29.460 0.040 0.000 1.325 261 W HN 0.531 nan 8.180 nan 0.000 0.546 262 W N 2.268 123.696 121.300 0.214 0.000 2.237 262 W HA 0.584 5.300 4.660 0.094 0.000 0.335 262 W C 0.096 176.786 176.519 0.285 0.000 1.230 262 W CA -0.168 57.266 57.345 0.148 0.000 1.253 262 W CB 2.008 31.548 29.460 0.134 0.000 1.129 262 W HN 0.302 nan 8.180 nan 0.000 0.590 263 T N 4.503 119.410 114.554 0.589 0.000 2.912 263 T HA 0.103 4.509 4.350 0.094 0.000 0.326 263 T C 0.682 175.622 174.700 0.401 0.000 1.080 263 T CA -0.527 61.853 62.100 0.467 0.000 1.000 263 T CB 0.837 69.960 68.868 0.427 0.000 1.008 263 T HN 0.283 nan 8.240 nan 0.000 0.473 264 I N 2.109 122.827 120.570 0.246 0.000 2.361 264 I HA -0.037 4.189 4.170 0.094 0.000 0.251 264 I C 1.138 177.338 176.117 0.140 0.000 1.133 264 I CA 1.690 63.038 61.300 0.081 0.000 1.413 264 I CB 0.328 38.302 38.000 -0.043 0.000 1.073 264 I HN 0.651 nan 8.210 nan 0.000 0.424 265 D N -1.479 119.018 120.400 0.161 0.000 4.220 265 D HA 0.068 4.764 4.640 0.094 0.000 0.196 265 D C 0.665 177.039 176.300 0.123 0.000 0.597 265 D CA 0.809 54.899 54.000 0.150 0.000 0.671 265 D CB -0.552 40.314 40.800 0.109 0.000 1.694 265 D HN 0.292 nan 8.370 nan 0.000 0.159 266 G N 1.827 110.708 108.800 0.135 0.000 2.164 266 G HA2 -0.148 3.868 3.960 0.094 0.000 0.154 266 G HA3 -0.148 3.868 3.960 0.094 0.000 0.154 266 G C 0.133 175.068 174.900 0.058 0.000 1.014 266 G CA 0.047 45.206 45.100 0.099 0.000 0.683 266 G HN 0.251 nan 8.290 nan 0.000 0.500 267 K N 1.077 121.516 120.400 0.065 0.000 2.764 267 K HA 0.352 4.728 4.320 0.094 0.000 0.239 267 K C 0.428 177.052 176.600 0.041 0.000 1.048 267 K CA -0.589 55.716 56.287 0.031 0.000 1.057 267 K CB 0.300 32.809 32.500 0.016 0.000 1.251 267 K HN 0.224 nan 8.250 nan 0.000 0.524 268 K N 4.330 124.757 120.400 0.045 0.000 4.918 268 K HA -0.189 4.188 4.320 0.094 0.000 0.303 268 K C -1.936 174.693 176.600 0.048 0.000 0.665 268 K CA -0.078 56.241 56.287 0.054 0.000 0.792 268 K CB -0.362 32.143 32.500 0.009 0.000 2.088 268 K HN 0.361 nan 8.250 nan 0.000 0.354 269 P HA -0.247 nan 4.420 nan 0.000 0.265 269 P C -0.412 176.882 177.300 -0.010 0.000 1.527 269 P CA 1.397 64.506 63.100 0.015 0.000 1.394 269 P CB 0.063 31.768 31.700 0.009 0.000 0.517 270 D N -2.976 117.405 120.400 -0.031 0.000 2.702 270 D HA -0.179 4.517 4.640 0.094 0.000 0.233 270 D C -0.410 175.874 176.300 -0.027 0.000 1.164 270 D CA 1.208 55.191 54.000 -0.029 0.000 0.638 270 D CB -1.378 39.413 40.800 -0.015 0.000 1.041 270 D HN 0.285 nan 8.370 nan 0.000 0.422 271 D N -0.353 120.026 120.400 -0.036 0.000 2.304 271 D HA 0.375 5.071 4.640 0.094 0.000 0.247 271 D C 1.626 177.907 176.300 -0.031 0.000 1.089 271 D CA -0.231 53.752 54.000 -0.028 0.000 0.910 271 D CB 0.536 41.319 40.800 -0.028 0.000 1.199 271 D HN 0.225 nan 8.370 nan 0.000 0.426 272 I N -0.210 120.347 120.570 -0.022 0.000 4.908 272 I HA -0.446 3.781 4.170 0.094 0.000 0.041 272 I C 0.773 176.876 176.117 -0.023 0.000 0.650 272 I CA 1.351 62.639 61.300 -0.020 0.000 0.362 272 I CB -1.973 36.016 38.000 -0.019 0.000 0.410 272 I HN 0.474 nan 8.210 nan 0.000 0.168 273 T N 1.251 115.791 114.554 -0.023 0.000 2.523 273 T HA 0.016 4.422 4.350 0.094 0.000 0.253 273 T C 1.792 176.472 174.700 -0.033 0.000 1.139 273 T CA 2.028 64.114 62.100 -0.024 0.000 1.230 273 T CB -0.406 68.450 68.868 -0.020 0.000 0.871 273 T HN 0.839 nan 8.240 nan 0.000 0.396 274 I N 1.491 122.036 120.570 -0.041 0.000 6.332 274 I HA -0.224 4.003 4.170 0.094 0.000 0.126 274 I C -0.315 175.766 176.117 -0.061 0.000 1.783 274 I CA -0.263 61.000 61.300 -0.062 0.000 2.232 274 I CB -0.929 37.022 38.000 -0.082 0.000 3.392 274 I HN 0.322 nan 8.210 nan 0.000 0.225 275 D N 1.127 121.501 120.400 -0.044 0.000 2.730 275 D HA 0.206 4.903 4.640 0.094 0.000 0.225 275 D C -0.197 176.074 176.300 -0.048 0.000 1.107 275 D CA 1.291 55.268 54.000 -0.037 0.000 0.837 275 D CB 0.711 41.494 40.800 -0.027 0.000 1.171 275 D HN 0.171 nan 8.370 nan 0.000 0.498 276 V N 2.691 122.579 119.914 -0.044 0.000 3.177 276 V HA 0.568 4.745 4.120 0.094 0.000 0.287 276 V C -1.218 174.858 176.094 -0.031 0.000 1.465 276 V CA -0.298 61.970 62.300 -0.053 0.000 1.020 276 V CB 2.332 34.102 31.823 -0.087 0.000 1.152 276 V HN 0.732 nan 8.190 nan 0.000 0.448 277 T N 5.602 120.140 114.554 -0.026 0.000 2.889 277 T HA 0.601 5.007 4.350 0.094 0.000 0.315 277 T C -1.074 173.633 174.700 0.011 0.000 1.291 277 T CA -0.366 61.734 62.100 -0.000 0.000 1.028 277 T CB 1.725 70.595 68.868 0.004 0.000 1.235 277 T HN 0.622 nan 8.240 nan 0.000 0.491 278 I N 2.522 123.119 120.570 0.044 0.000 2.359 278 I HA 0.398 4.624 4.170 0.094 0.000 0.294 278 I C -0.091 176.068 176.117 0.071 0.000 0.987 278 I CA -0.727 60.619 61.300 0.077 0.000 1.225 278 I CB 1.519 39.599 38.000 0.134 0.000 1.366 278 I HN 0.508 nan 8.210 nan 0.000 0.466 279 N N 4.831 123.576 118.700 0.074 0.000 2.430 279 N HA 0.222 5.018 4.740 0.094 0.000 0.292 279 N C -0.995 174.570 175.510 0.091 0.000 1.051 279 N CA -0.317 52.775 53.050 0.070 0.000 0.917 279 N CB 1.213 39.733 38.487 0.056 0.000 1.164 279 N HN 0.540 nan 8.380 nan 0.000 0.484 280 E N 1.903 122.150 120.200 0.079 0.000 2.325 280 E HA 0.292 4.699 4.350 0.094 0.000 0.248 280 E C -1.074 175.566 176.600 0.066 0.000 0.912 280 E CA -0.585 55.865 56.400 0.085 0.000 0.782 280 E CB 0.418 30.169 29.700 0.085 0.000 1.264 280 E HN 0.707 nan 8.360 nan 0.000 0.417 281 S N 3.608 119.347 115.700 0.065 0.000 2.730 281 S HA 0.752 5.278 4.470 0.094 0.000 0.284 281 S C 0.125 174.744 174.600 0.031 0.000 1.153 281 S CA -0.684 57.544 58.200 0.047 0.000 0.995 281 S CB 1.421 64.649 63.200 0.047 0.000 1.058 281 S HN 0.520 nan 8.310 nan 0.000 0.552 282 I N -0.038 120.529 120.570 -0.006 0.000 2.882 282 I HA 0.502 4.728 4.170 0.094 0.000 0.298 282 I C -1.185 174.818 176.117 -0.191 0.000 1.462 282 I CA -0.244 61.008 61.300 -0.079 0.000 1.000 282 I CB 2.458 40.408 38.000 -0.083 0.000 1.340 282 I HN 0.824 nan 8.210 nan 0.000 0.462 283 S N 2.659 118.164 115.700 -0.325 0.000 2.537 283 S HA 0.709 5.236 4.470 0.094 0.000 0.270 283 S C -1.920 172.391 174.600 -0.482 0.000 1.142 283 S CA -0.553 57.431 58.200 -0.360 0.000 0.870 283 S CB 1.282 64.435 63.200 -0.079 0.000 1.112 283 S HN 0.637 nan 8.310 nan 0.000 0.466 284 H N 0.721 119.827 119.070 0.060 0.000 2.667 284 H HA 0.636 5.249 4.556 0.095 0.000 0.353 284 H C 0.134 175.491 175.328 0.047 0.000 1.072 284 H CA -0.681 55.396 56.048 0.048 0.000 1.214 284 H CB 1.548 31.319 29.762 0.015 0.000 1.600 284 H HN 0.538 nan 8.280 nan 0.000 0.527 285 S N 1.320 117.120 115.700 0.168 0.000 2.587 285 S HA 0.027 4.554 4.470 0.094 0.000 0.260 285 S C 1.520 176.164 174.600 0.075 0.000 1.353 285 S CA -0.407 57.866 58.200 0.121 0.000 0.995 285 S CB 0.651 63.935 63.200 0.140 0.000 0.912 285 S HN 0.790 nan 8.310 nan 0.000 0.568 286 R N 0.209 120.740 120.500 0.051 0.000 2.159 286 R HA -0.067 4.329 4.340 0.094 0.000 0.237 286 R C 1.830 178.119 176.300 -0.018 0.000 1.131 286 R CA 1.791 57.904 56.100 0.021 0.000 0.982 286 R CB -0.673 29.641 30.300 0.024 0.000 0.868 286 R HN 0.640 nan 8.270 nan 0.000 0.453 287 T N -0.119 114.426 114.554 -0.014 0.000 3.113 287 T HA 0.001 4.407 4.350 0.094 0.000 0.256 287 T C -0.049 174.524 174.700 -0.211 0.000 1.131 287 T CA 0.393 62.450 62.100 -0.070 0.000 1.074 287 T CB 0.080 68.948 68.868 0.000 0.000 0.944 287 T HN 0.343 nan 8.240 nan 0.000 0.516 288 E N 0.797 120.904 120.200 -0.155 0.000 2.919 288 E HA -0.114 4.292 4.350 0.094 0.000 0.299 288 E C -1.335 175.208 176.600 -0.096 0.000 0.951 288 E CA 0.048 56.309 56.400 -0.232 0.000 0.952 288 E CB -1.117 28.209 29.700 -0.622 0.000 1.465 288 E HN 0.403 nan 8.360 nan 0.000 0.407 289 D N 2.024 122.450 120.400 0.042 0.000 2.411 289 D HA 0.124 4.821 4.640 0.094 0.000 0.225 289 D C 0.390 176.747 176.300 0.094 0.000 1.156 289 D CA 0.162 54.216 54.000 0.090 0.000 0.874 289 D CB 0.485 41.376 40.800 0.151 0.000 1.034 289 D HN 0.157 nan 8.370 nan 0.000 0.502 290 E N 0.496 120.755 120.200 0.098 0.000 2.404 290 E HA 0.212 4.619 4.350 0.094 0.000 0.261 290 E C 0.417 177.090 176.600 0.121 0.000 1.074 290 E CA 0.111 56.566 56.400 0.092 0.000 0.917 290 E CB 0.695 30.428 29.700 0.055 0.000 0.965 290 E HN 0.305 nan 8.360 nan 0.000 0.433 291 T N 0.971 115.593 114.554 0.114 0.000 3.089 291 T HA 0.305 4.711 4.350 0.094 0.000 0.340 291 T C -0.443 174.348 174.700 0.151 0.000 1.008 291 T CA -0.953 61.266 62.100 0.198 0.000 1.096 291 T CB 0.401 69.404 68.868 0.224 0.000 1.024 291 T HN 0.299 nan 8.240 nan 0.000 0.477 292 R N 2.015 122.663 120.500 0.246 0.000 2.560 292 R HA 0.759 5.155 4.340 0.094 0.000 0.270 292 R C -0.311 176.073 176.300 0.139 0.000 1.074 292 R CA -0.741 55.461 56.100 0.169 0.000 1.140 292 R CB 1.181 31.607 30.300 0.210 0.000 1.073 292 R HN 0.613 nan 8.270 nan 0.000 0.527 293 T N 1.391 116.009 114.554 0.107 0.000 2.923 293 T HA 0.303 4.710 4.350 0.094 0.000 0.311 293 T C -1.110 173.662 174.700 0.121 0.000 1.183 293 T CA -0.859 61.304 62.100 0.105 0.000 1.020 293 T CB 2.301 71.227 68.868 0.097 0.000 1.165 293 T HN 0.443 nan 8.240 nan 0.000 0.482 294 Q N 1.622 121.518 119.800 0.160 0.000 2.456 294 Q HA 0.787 5.183 4.340 0.094 0.000 0.284 294 Q C -1.021 175.166 176.000 0.312 0.000 1.061 294 Q CA -1.039 54.906 55.803 0.236 0.000 0.799 294 Q CB 2.994 31.902 28.738 0.283 0.000 1.445 294 Q HN 0.659 nan 8.270 nan 0.000 0.411 295 I N -1.148 119.568 120.570 0.243 0.000 3.195 295 I HA 0.587 4.813 4.170 0.094 0.000 0.313 295 I C -1.260 174.867 176.117 0.017 0.000 1.237 295 I CA -1.399 59.977 61.300 0.128 0.000 0.963 295 I CB 1.946 39.993 38.000 0.078 0.000 1.278 295 I HN 0.445 nan 8.210 nan 0.000 0.460 296 L N 1.841 123.012 121.223 -0.088 0.000 2.457 296 L HA 0.401 4.798 4.340 0.094 0.000 0.266 296 L C -0.093 176.717 176.870 -0.099 0.000 0.979 296 L CA -0.375 54.380 54.840 -0.143 0.000 0.857 296 L CB 1.623 43.498 42.059 -0.307 0.000 1.213 296 L HN 0.636 nan 8.230 nan 0.000 0.418 297 S N 3.598 119.263 115.700 -0.058 0.000 2.564 297 S HA 0.658 5.185 4.470 0.094 0.000 0.278 297 S C -0.216 174.352 174.600 -0.054 0.000 1.333 297 S CA -0.186 57.988 58.200 -0.043 0.000 1.048 297 S CB 0.376 63.563 63.200 -0.022 0.000 0.900 297 S HN 0.403 nan 8.310 nan 0.000 0.505 298 I N 3.376 123.919 120.570 -0.045 0.000 2.722 298 I HA 0.383 4.609 4.170 0.094 0.000 0.295 298 I C 0.279 176.379 176.117 -0.029 0.000 1.161 298 I CA -0.678 60.595 61.300 -0.046 0.000 1.032 298 I CB 2.015 39.983 38.000 -0.052 0.000 1.244 298 I HN 0.700 nan 8.210 nan 0.000 0.421 299 K N 2.891 123.275 120.400 -0.028 0.000 2.952 299 K HA 0.251 4.627 4.320 0.094 0.000 0.323 299 K C 0.383 176.975 176.600 -0.014 0.000 1.003 299 K CA -0.498 55.778 56.287 -0.019 0.000 1.156 299 K CB 0.532 33.020 32.500 -0.019 0.000 1.339 299 K HN 0.514 nan 8.250 nan 0.000 0.516 300 K N 0.804 121.198 120.400 -0.011 0.000 2.436 300 K HA 0.050 4.426 4.320 0.094 0.000 0.275 300 K C -1.051 175.545 176.600 -0.006 0.000 0.999 300 K CA -0.257 56.026 56.287 -0.006 0.000 0.980 300 K CB 0.645 33.142 32.500 -0.004 0.000 0.919 300 K HN 0.204 nan 8.250 nan 0.000 0.484 301 V N 4.944 124.858 119.914 -0.000 0.000 2.372 301 V HA 0.029 4.206 4.120 0.094 0.000 0.261 301 V C 0.475 176.573 176.094 0.007 0.000 1.055 301 V CA -0.652 61.651 62.300 0.005 0.000 0.930 301 V CB 0.245 32.076 31.823 0.014 0.000 1.031 301 V HN 0.966 nan 8.190 nan 0.000 0.479 302 T N 1.939 116.495 114.554 0.004 0.000 2.900 302 T HA 0.075 4.481 4.350 0.094 0.000 0.307 302 T C 1.428 176.136 174.700 0.014 0.000 1.065 302 T CA 0.003 62.106 62.100 0.005 0.000 1.105 302 T CB 0.921 69.788 68.868 -0.002 0.000 0.979 302 T HN 0.530 nan 8.240 nan 0.000 0.544 303 S N 1.294 117.001 115.700 0.013 0.000 2.402 303 S HA -0.182 4.344 4.470 0.094 0.000 0.233 303 S C 1.978 176.592 174.600 0.024 0.000 1.030 303 S CA 1.669 59.879 58.200 0.017 0.000 1.003 303 S CB -0.479 62.729 63.200 0.013 0.000 0.813 303 S HN 0.982 nan 8.310 nan 0.000 0.477 304 E N 1.276 121.490 120.200 0.024 0.000 2.285 304 E HA -0.133 4.273 4.350 0.094 0.000 0.194 304 E C 0.865 177.499 176.600 0.056 0.000 0.997 304 E CA 1.073 57.492 56.400 0.033 0.000 0.845 304 E CB -0.242 29.472 29.700 0.023 0.000 0.782 304 E HN 0.294 nan 8.360 nan 0.000 0.491 305 D N 1.700 122.137 120.400 0.061 0.000 2.104 305 D HA -0.164 4.532 4.640 0.094 0.000 0.194 305 D C 2.022 178.417 176.300 0.159 0.000 0.994 305 D CA 0.879 54.950 54.000 0.118 0.000 0.830 305 D CB -0.231 40.628 40.800 0.098 0.000 0.959 305 D HN 0.175 nan 8.370 nan 0.000 0.452 306 L N 0.909 122.186 121.223 0.090 0.000 1.990 306 L HA -0.171 4.225 4.340 0.094 0.000 0.213 306 L C 2.008 178.908 176.870 0.049 0.000 1.072 306 L CA 1.682 56.557 54.840 0.058 0.000 0.755 306 L CB -0.914 41.166 42.059 0.035 0.000 0.889 306 L HN 0.166 nan 8.230 nan 0.000 0.432 307 K N -0.183 120.249 120.400 0.053 0.000 2.487 307 K HA -0.040 4.336 4.320 0.094 0.000 0.192 307 K C 0.901 177.541 176.600 0.067 0.000 1.027 307 K CA -0.099 56.215 56.287 0.045 0.000 1.054 307 K CB -0.010 32.511 32.500 0.035 0.000 0.824 307 K HN 0.238 nan 8.250 nan 0.000 0.510 308 R N 2.203 122.770 120.500 0.112 0.000 2.308 308 R HA 0.080 4.477 4.340 0.094 0.000 0.305 308 R C -0.413 176.018 176.300 0.218 0.000 1.053 308 R CA -0.206 55.994 56.100 0.167 0.000 0.957 308 R CB 0.901 31.315 30.300 0.191 0.000 1.022 308 R HN -0.059 nan 8.270 nan 0.000 0.461 309 S N 4.319 120.130 115.700 0.184 0.000 2.508 309 S HA 0.460 4.987 4.470 0.094 0.000 0.284 309 S C -0.819 173.974 174.600 0.322 0.000 1.192 309 S CA -0.662 57.606 58.200 0.113 0.000 1.070 309 S CB 0.589 63.831 63.200 0.070 0.000 1.004 309 S HN 0.639 nan 8.310 nan 0.000 0.493 310 Y N -0.642 119.724 120.300 0.109 0.000 2.588 310 Y HA 0.854 5.460 4.550 0.094 0.000 0.343 310 Y C -0.974 175.102 175.900 0.293 0.000 1.065 310 Y CA -1.554 56.654 58.100 0.180 0.000 1.038 310 Y CB 1.265 39.813 38.460 0.147 0.000 1.297 310 Y HN 0.500 nan 8.280 nan 0.000 0.467 311 V N 1.304 121.517 119.914 0.499 0.000 2.841 311 V HA 0.360 4.537 4.120 0.094 0.000 0.310 311 V C -0.737 175.351 176.094 -0.008 0.000 1.090 311 V CA -0.990 61.460 62.300 0.250 0.000 0.930 311 V CB 2.157 34.011 31.823 0.051 0.000 1.014 311 V HN 1.131 nan 8.190 nan 0.000 0.425 312 c N 3.752 121.985 118.600 -0.611 0.000 2.539 312 c HA 0.731 5.358 4.570 0.094 0.000 0.392 312 c C -0.042 173.486 174.090 -0.938 0.000 1.269 312 c CA 0.182 55.801 56.329 -1.183 0.000 2.250 312 c CB -0.397 41.311 42.510 -1.335 0.000 2.584 312 c HN 0.989 nan 8.230 nan 0.000 0.589 313 H N 0.924 119.408 119.070 -0.977 0.000 2.946 313 H HA 0.796 5.408 4.556 0.094 0.000 0.365 313 H C -0.451 174.379 175.328 -0.830 0.000 1.197 313 H CA 0.416 55.831 56.048 -1.055 0.000 1.131 313 H CB 1.884 30.472 29.762 -1.958 0.000 1.849 313 H HN 1.043 nan 8.280 nan 0.000 0.555 314 A N 1.372 123.939 122.820 -0.422 0.000 2.590 314 A HA 0.653 5.029 4.320 0.094 0.000 0.296 314 A C -1.529 176.114 177.584 0.098 0.000 1.050 314 A CA -0.881 51.123 52.037 -0.055 0.000 0.697 314 A CB 1.509 20.480 19.000 -0.049 0.000 1.277 314 A HN 0.806 nan 8.150 nan 0.000 0.411 315 R N -0.199 120.473 120.500 0.287 0.000 2.594 315 R HA 0.807 5.203 4.340 0.094 0.000 0.265 315 R C -1.696 174.747 176.300 0.237 0.000 1.070 315 R CA -0.609 55.634 56.100 0.239 0.000 0.909 315 R CB 1.648 32.095 30.300 0.245 0.000 1.243 315 R HN 0.805 nan 8.270 nan 0.000 0.455 316 S N 1.304 117.109 115.700 0.175 0.000 2.357 316 S HA 0.483 5.010 4.470 0.094 0.000 0.209 316 S C 0.215 174.850 174.600 0.057 0.000 0.981 316 S CA -0.198 58.068 58.200 0.110 0.000 1.106 316 S CB 1.335 64.631 63.200 0.159 0.000 1.266 316 S HN 1.279 nan 8.310 nan 0.000 0.410 317 A N 1.399 124.236 122.820 0.029 0.000 3.408 317 A HA -0.273 4.103 4.320 0.094 0.000 0.269 317 A C 0.221 177.816 177.584 0.018 0.000 1.124 317 A CA 2.044 54.086 52.037 0.009 0.000 0.999 317 A CB -1.477 17.512 19.000 -0.017 0.000 1.067 317 A HN 0.631 nan 8.150 nan 0.000 0.815 318 K N -2.312 118.111 120.400 0.038 0.000 2.575 318 K HA 0.642 5.019 4.320 0.094 0.000 0.279 318 K C -0.096 176.537 176.600 0.054 0.000 0.969 318 K CA 0.200 56.507 56.287 0.034 0.000 0.868 318 K CB 1.298 33.807 32.500 0.016 0.000 1.457 318 K HN 0.954 nan 8.250 nan 0.000 0.426 319 G N 0.196 109.022 108.800 0.044 0.000 2.481 319 G HA2 0.682 4.698 3.960 0.094 0.000 0.315 319 G HA3 0.682 4.698 3.960 0.094 0.000 0.315 319 G C -1.344 173.563 174.900 0.012 0.000 1.231 319 G CA -0.209 44.927 45.100 0.061 0.000 0.968 319 G HN 0.382 nan 8.290 nan 0.000 0.482 320 E N -0.866 119.326 120.200 -0.014 0.000 2.430 320 E HA 0.702 5.109 4.350 0.094 0.000 0.279 320 E C -1.527 174.955 176.600 -0.196 0.000 1.003 320 E CA -0.545 55.792 56.400 -0.105 0.000 0.801 320 E CB 2.634 32.237 29.700 -0.162 0.000 1.313 320 E HN 0.943 nan 8.360 nan 0.000 0.459 321 V N 0.443 120.194 119.914 -0.271 0.000 3.098 321 V HA 0.939 5.115 4.120 0.094 0.000 0.294 321 V C -2.058 173.831 176.094 -0.343 0.000 1.351 321 V CA 0.254 62.279 62.300 -0.460 0.000 0.999 321 V CB 1.701 33.300 31.823 -0.373 0.000 1.104 321 V HN 0.992 nan 8.190 nan 0.000 0.438 322 A N 5.287 127.875 122.820 -0.388 0.000 2.517 322 A HA 0.803 5.179 4.320 0.094 0.000 0.297 322 A C -1.064 176.420 177.584 -0.167 0.000 1.050 322 A CA -0.758 51.143 52.037 -0.226 0.000 0.694 322 A CB 1.785 20.666 19.000 -0.198 0.000 1.277 322 A HN 1.027 nan 8.150 nan 0.000 0.400 323 K N 2.100 122.453 120.400 -0.077 0.000 2.234 323 K HA 0.705 5.081 4.320 0.094 0.000 0.277 323 K C 0.203 176.819 176.600 0.027 0.000 1.038 323 K CA -0.060 56.214 56.287 -0.022 0.000 0.888 323 K CB 1.747 34.236 32.500 -0.018 0.000 1.091 323 K HN 0.777 nan 8.250 nan 0.000 0.467 324 A N 2.681 125.537 122.820 0.060 0.000 2.280 324 A HA 0.635 5.011 4.320 0.094 0.000 0.268 324 A C -0.422 177.183 177.584 0.036 0.000 1.111 324 A CA -0.326 51.770 52.037 0.099 0.000 0.814 324 A CB 0.456 19.496 19.000 0.067 0.000 1.093 324 A HN 0.936 nan 8.150 nan 0.000 0.498 325 A N 0.391 123.266 122.820 0.090 0.000 2.455 325 A HA 0.687 5.063 4.320 0.094 0.000 0.300 325 A C -0.426 177.190 177.584 0.053 0.000 1.040 325 A CA -0.646 51.412 52.037 0.034 0.000 0.697 325 A CB 1.213 20.221 19.000 0.013 0.000 1.265 325 A HN 0.776 nan 8.150 nan 0.000 0.407 326 K N 0.000 120.401 120.400 0.001 0.000 2.780 326 K HA 0.000 4.376 4.320 0.094 0.000 0.191 326 K CA 0.000 56.294 56.287 0.012 0.000 0.838 326 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543