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 3l0d_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSVRVAINGF GRIGRNILRA IIESGRQDIE VVALNDLGSV ETNAHLLRYD DATA SEQUENCE SVHGCFPGTV QVVGDAIDIX XXLIKVFAER DPAQLPWKAL DIDIALECTG DATA SEQUENCE IFTARDKASA HLDAGAKRVL VSAPSEGADL TVVYGVNHQF LSKEHHVISN DATA SEQUENCE ASCTTNCLAP VAQVLHNTVG IEKGFMTTIH SYTGDQPVLD TMHRDLYRAR DATA SEQUENCE AAALSMIPTS TGAAKAVGLV LPELKGLLDG VSIRVPTPNV SVVDLTFTAK DATA SEQUENCE RSTTIEEINT AIRTAAQGSL KGILDYTDEK LVSCDFNHNP HSAIFHNDQT DATA SEQUENCE KVIDGQLCRV LVWYDNEWGF SNRMCDTAVA FAKTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 S N -0.122 115.561 115.700 -0.027 0.000 2.578 2 S HA 0.796 5.265 4.470 -0.001 0.000 0.301 2 S C -1.384 173.191 174.600 -0.041 0.000 1.091 2 S CA -0.478 57.702 58.200 -0.033 0.000 1.032 2 S CB 1.809 64.991 63.200 -0.029 0.000 1.064 2 S HN 0.274 nan 8.310 nan 0.000 0.508 3 V N 5.406 125.290 119.914 -0.050 0.000 2.398 3 V HA 0.567 4.686 4.120 -0.001 0.000 0.286 3 V C -0.549 175.501 176.094 -0.073 0.000 1.026 3 V CA -0.760 61.503 62.300 -0.063 0.000 0.868 3 V CB 1.100 32.883 31.823 -0.066 0.000 0.982 3 V HN 0.914 nan 8.190 nan 0.000 0.443 4 R N 5.361 125.812 120.500 -0.082 0.000 2.267 4 R HA 0.537 4.876 4.340 -0.001 0.000 0.319 4 R C -0.538 175.677 176.300 -0.140 0.000 1.067 4 R CA -0.228 55.815 56.100 -0.096 0.000 0.936 4 R CB 1.230 31.480 30.300 -0.084 0.000 1.006 4 R HN 0.727 nan 8.270 nan 0.000 0.452 5 V N -0.663 119.160 119.914 -0.152 0.000 2.823 5 V HA 0.911 5.030 4.120 -0.001 0.000 0.312 5 V C -0.467 175.463 176.094 -0.273 0.000 1.072 5 V CA -1.107 61.070 62.300 -0.205 0.000 0.937 5 V CB 1.990 33.725 31.823 -0.147 0.000 1.013 5 V HN 0.774 nan 8.190 nan 0.000 0.430 6 A N 4.575 127.136 122.820 -0.431 0.000 2.331 6 A HA 0.880 5.199 4.320 -0.001 0.000 0.320 6 A C -0.630 176.749 177.584 -0.342 0.000 1.138 6 A CA -0.704 51.008 52.037 -0.541 0.000 0.790 6 A CB 0.957 19.154 19.000 -1.338 0.000 1.206 6 A HN 0.929 nan 8.150 nan 0.000 0.470 7 I N 2.405 122.893 120.570 -0.137 0.000 2.304 7 I HA 0.157 4.327 4.170 -0.001 0.000 0.291 7 I C 0.014 176.204 176.117 0.122 0.000 1.018 7 I CA -0.331 60.976 61.300 0.012 0.000 1.260 7 I CB 1.217 39.291 38.000 0.123 0.000 1.390 7 I HN 0.667 nan 8.210 nan 0.000 0.475 8 N N 5.514 124.305 118.700 0.151 0.000 2.558 8 N HA 0.518 5.258 4.740 -0.001 0.000 0.233 8 N C -0.247 175.440 175.510 0.295 0.000 1.038 8 N CA 0.029 53.255 53.050 0.295 0.000 0.934 8 N CB 0.727 39.463 38.487 0.414 0.000 1.175 8 N HN 0.817 nan 8.380 nan 0.000 0.512 9 G N 2.820 111.800 108.800 0.301 0.000 2.607 9 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.613 9 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.613 9 G C -0.692 174.393 174.900 0.309 0.000 1.099 9 G CA -0.889 44.379 45.100 0.280 0.000 1.280 9 G HN 0.420 nan 8.290 nan 0.000 0.573 10 F N 3.166 123.190 119.950 0.124 0.000 2.705 10 F HA 0.487 5.013 4.527 -0.001 0.000 0.355 10 F C 1.205 177.063 175.800 0.097 0.000 1.172 10 F CA 0.020 58.080 58.000 0.100 0.000 1.332 10 F CB -0.218 38.835 39.000 0.088 0.000 1.621 10 F HN 0.553 nan 8.300 nan 0.000 0.605 11 G N 1.096 109.925 108.800 0.049 0.000 2.543 11 G HA2 0.159 4.119 3.960 -0.001 0.000 0.267 11 G HA3 0.159 4.119 3.960 -0.001 0.000 0.267 11 G C 1.048 175.916 174.900 -0.053 0.000 1.406 11 G CA -0.528 44.581 45.100 0.014 0.000 1.048 11 G HN 0.182 nan 8.290 nan 0.000 0.548 12 R N -1.106 119.401 120.500 0.011 0.000 2.103 12 R HA -0.107 4.233 4.340 -0.001 0.000 0.242 12 R C 2.292 178.619 176.300 0.045 0.000 1.142 12 R CA 1.032 57.153 56.100 0.036 0.000 0.960 12 R CB -0.708 29.646 30.300 0.089 0.000 0.858 12 R HN 0.411 nan 8.270 nan 0.000 0.439 13 I N 0.139 120.751 120.570 0.070 0.000 2.584 13 I HA -0.032 4.138 4.170 -0.001 0.000 0.255 13 I C 2.292 178.455 176.117 0.076 0.000 1.145 13 I CA 1.014 62.382 61.300 0.112 0.000 1.462 13 I CB -0.439 37.666 38.000 0.173 0.000 1.102 13 I HN 0.176 nan 8.210 nan 0.000 0.433 14 G N 0.379 109.210 108.800 0.053 0.000 2.421 14 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 14 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 14 G C 1.805 176.692 174.900 -0.022 0.000 1.171 14 G CA 0.572 45.729 45.100 0.096 0.000 0.775 14 G HN 0.304 nan 8.290 nan 0.000 0.543 15 R N 0.141 120.388 120.500 -0.421 0.000 2.115 15 R HA 0.032 4.372 4.340 -0.001 0.000 0.226 15 R C 2.157 178.409 176.300 -0.081 0.000 1.100 15 R CA 0.945 56.693 56.100 -0.586 0.000 0.980 15 R CB -0.244 29.582 30.300 -0.790 0.000 0.875 15 R HN 0.248 nan 8.270 nan 0.000 0.445 16 N N 1.009 119.709 118.700 0.000 0.000 2.300 16 N HA -0.023 4.716 4.740 -0.001 0.000 0.179 16 N C 1.859 177.378 175.510 0.015 0.000 1.016 16 N CA 0.787 53.897 53.050 0.100 0.000 0.876 16 N CB 0.029 38.601 38.487 0.141 0.000 0.979 16 N HN 0.167 nan 8.380 nan 0.000 0.432 17 I N 0.812 121.379 120.570 -0.006 0.000 2.151 17 I HA -0.286 3.883 4.170 -0.001 0.000 0.243 17 I C 2.243 178.360 176.117 -0.000 0.000 1.080 17 I CA 0.880 62.150 61.300 -0.051 0.000 1.339 17 I CB -0.166 37.827 38.000 -0.011 0.000 1.039 17 I HN 0.068 nan 8.210 nan 0.000 0.409 18 L N 0.720 122.011 121.223 0.113 0.000 2.046 18 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 18 L C 2.587 179.588 176.870 0.218 0.000 1.077 18 L CA 1.797 56.746 54.840 0.181 0.000 0.747 18 L CB -0.518 41.725 42.059 0.308 0.000 0.896 18 L HN 0.066 nan 8.230 nan 0.000 0.432 19 R N -0.700 119.963 120.500 0.273 0.000 2.096 19 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 19 R C 2.296 178.758 176.300 0.271 0.000 1.127 19 R CA 1.220 57.544 56.100 0.373 0.000 0.968 19 R CB -0.667 29.931 30.300 0.497 0.000 0.861 19 R HN 0.527 nan 8.270 nan 0.000 0.440 20 A N 1.372 124.180 122.820 -0.020 0.000 1.883 20 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 20 A C 2.156 179.658 177.584 -0.136 0.000 1.186 20 A CA 1.466 53.288 52.037 -0.360 0.000 0.624 20 A CB -0.598 17.986 19.000 -0.693 0.000 0.822 20 A HN 0.191 nan 8.150 nan 0.000 0.444 21 I N -0.797 119.723 120.570 -0.084 0.000 2.118 21 I HA -0.288 3.881 4.170 -0.001 0.000 0.241 21 I C 2.275 178.393 176.117 0.002 0.000 1.070 21 I CA 1.354 62.626 61.300 -0.047 0.000 1.327 21 I CB -0.420 37.566 38.000 -0.023 0.000 1.034 21 I HN 0.236 nan 8.210 nan 0.000 0.405 22 I N 0.652 121.255 120.570 0.055 0.000 2.127 22 I HA -0.280 3.890 4.170 -0.001 0.000 0.241 22 I C 2.543 178.675 176.117 0.026 0.000 1.075 22 I CA 1.630 62.956 61.300 0.043 0.000 1.334 22 I CB -0.685 37.342 38.000 0.046 0.000 1.040 22 I HN 0.219 nan 8.210 nan 0.000 0.405 23 E N -0.109 120.140 120.200 0.081 0.000 2.077 23 E HA -0.201 4.148 4.350 -0.001 0.000 0.193 23 E C 2.278 178.921 176.600 0.072 0.000 0.989 23 E CA 1.706 58.172 56.400 0.110 0.000 0.800 23 E CB -0.162 29.713 29.700 0.291 0.000 0.746 23 E HN 0.584 nan 8.360 nan 0.000 0.452 24 S N -0.646 115.078 115.700 0.040 0.000 2.453 24 S HA 0.005 4.475 4.470 -0.001 0.000 0.231 24 S C 1.714 176.308 174.600 -0.011 0.000 1.005 24 S CA 0.719 58.919 58.200 0.000 0.000 0.949 24 S CB 0.055 63.221 63.200 -0.056 0.000 0.774 24 S HN 0.377 nan 8.310 nan 0.000 0.510 25 G N 2.584 111.378 108.800 -0.010 0.000 2.160 25 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.251 25 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.251 25 G C 0.036 174.923 174.900 -0.022 0.000 1.008 25 G CA 0.154 45.246 45.100 -0.013 0.000 0.724 25 G HN 1.014 nan 8.290 nan 0.000 0.514 26 R N -0.577 119.901 120.500 -0.036 0.000 2.491 26 R HA 0.417 4.757 4.340 -0.001 0.000 0.283 26 R C 0.461 176.738 176.300 -0.038 0.000 1.072 26 R CA -0.145 55.927 56.100 -0.046 0.000 1.048 26 R CB 0.660 30.916 30.300 -0.072 0.000 0.983 26 R HN 0.191 nan 8.270 nan 0.000 0.450 27 Q N 1.863 121.643 119.800 -0.034 0.000 2.198 27 Q HA -0.000 4.339 4.340 -0.001 0.000 0.209 27 Q C -0.264 175.717 176.000 -0.032 0.000 0.848 27 Q CA 0.223 56.010 55.803 -0.027 0.000 0.974 27 Q CB 0.814 29.541 28.738 -0.020 0.000 1.115 27 Q HN 0.800 nan 8.270 nan 0.000 0.494 28 D N -0.046 120.329 120.400 -0.043 0.000 2.339 28 D HA 0.097 4.737 4.640 -0.001 0.000 0.217 28 D C 0.538 176.806 176.300 -0.052 0.000 1.050 28 D CA -0.014 53.958 54.000 -0.046 0.000 0.856 28 D CB 0.698 41.467 40.800 -0.051 0.000 0.922 28 D HN 0.166 nan 8.370 nan 0.000 0.518 29 I N -0.344 120.194 120.570 -0.053 0.000 2.607 29 I HA 0.304 4.474 4.170 -0.001 0.000 0.290 29 I C -1.729 174.360 176.117 -0.046 0.000 1.129 29 I CA -0.736 60.529 61.300 -0.058 0.000 1.042 29 I CB 2.468 40.423 38.000 -0.076 0.000 1.242 29 I HN -0.252 nan 8.210 nan 0.000 0.421 30 E N 6.382 126.553 120.200 -0.047 0.000 2.218 30 E HA 0.358 4.707 4.350 -0.001 0.000 0.263 30 E C -1.475 175.098 176.600 -0.046 0.000 0.879 30 E CA -0.696 55.682 56.400 -0.037 0.000 0.762 30 E CB 2.418 32.099 29.700 -0.031 0.000 1.166 30 E HN 0.425 nan 8.360 nan 0.000 0.415 31 V N 5.264 125.159 119.914 -0.033 0.000 2.427 31 V HA 0.020 4.140 4.120 -0.001 0.000 0.268 31 V C 1.100 177.170 176.094 -0.040 0.000 1.046 31 V CA 0.087 62.362 62.300 -0.042 0.000 0.970 31 V CB 1.096 32.908 31.823 -0.017 0.000 1.001 31 V HN 0.629 nan 8.190 nan 0.000 0.476 32 V N 4.282 124.160 119.914 -0.060 0.000 2.492 32 V HA 0.373 4.492 4.120 -0.001 0.000 0.241 32 V C 0.865 176.969 176.094 0.016 0.000 1.041 32 V CA 1.468 63.751 62.300 -0.028 0.000 1.057 32 V CB 0.372 32.169 31.823 -0.043 0.000 0.711 32 V HN 0.908 nan 8.190 nan 0.000 0.468 33 A N 0.161 122.979 122.820 -0.004 0.000 2.594 33 A HA 0.817 5.136 4.320 -0.001 0.000 0.291 33 A C -1.655 175.971 177.584 0.069 0.000 1.105 33 A CA -0.500 51.615 52.037 0.129 0.000 0.694 33 A CB 1.888 21.145 19.000 0.428 0.000 1.291 33 A HN 0.378 nan 8.150 nan 0.000 0.410 34 L N -0.907 120.402 121.223 0.142 0.000 2.371 34 L HA 0.906 5.245 4.340 -0.001 0.000 0.262 34 L C -0.799 176.239 176.870 0.280 0.000 1.006 34 L CA -0.639 54.259 54.840 0.097 0.000 0.818 34 L CB 1.946 43.871 42.059 -0.223 0.000 1.354 34 L HN 0.681 nan 8.230 nan 0.000 0.415 35 N N 0.282 119.160 118.700 0.297 0.000 2.238 35 N HA 0.673 5.413 4.740 -0.001 0.000 0.302 35 N C -1.835 173.834 175.510 0.265 0.000 1.072 35 N CA -0.437 52.809 53.050 0.326 0.000 0.792 35 N CB 1.621 40.321 38.487 0.356 0.000 1.425 35 N HN 0.934 nan 8.380 nan 0.000 0.478 36 D N 1.266 121.804 120.400 0.230 0.000 2.692 36 D HA 0.255 4.894 4.640 -0.001 0.000 0.303 36 D C 0.270 176.674 176.300 0.174 0.000 1.278 36 D CA -0.395 53.736 54.000 0.218 0.000 0.852 36 D CB 1.110 42.057 40.800 0.245 0.000 1.375 36 D HN 0.353 nan 8.370 nan 0.000 0.453 37 L N 0.154 121.471 121.223 0.155 0.000 2.179 37 L HA 0.379 4.719 4.340 -0.001 0.000 0.208 37 L C 1.420 178.352 176.870 0.102 0.000 1.096 37 L CA 2.227 57.142 54.840 0.123 0.000 0.779 37 L CB -1.169 40.955 42.059 0.108 0.000 0.922 37 L HN 0.418 nan 8.230 nan 0.000 0.443 38 G N -1.733 107.130 108.800 0.106 0.000 3.122 38 G HA2 0.431 4.391 3.960 -0.001 0.000 0.180 38 G HA3 0.431 4.391 3.960 -0.001 0.000 0.180 38 G C 0.326 175.272 174.900 0.078 0.000 1.279 38 G CA 0.499 45.650 45.100 0.085 0.000 0.987 38 G HN 0.505 nan 8.290 nan 0.000 0.589 39 S N -1.850 113.890 115.700 0.068 0.000 2.580 39 S HA 0.055 4.524 4.470 -0.001 0.000 0.261 39 S C 1.514 176.145 174.600 0.051 0.000 1.366 39 S CA 0.136 58.367 58.200 0.051 0.000 0.996 39 S CB 0.915 64.142 63.200 0.045 0.000 0.902 39 S HN 0.469 nan 8.310 nan 0.000 0.566 40 V N 2.160 122.090 119.914 0.027 0.000 2.535 40 V HA 0.026 4.146 4.120 -0.001 0.000 0.246 40 V C 2.460 178.572 176.094 0.029 0.000 1.045 40 V CA 1.314 63.620 62.300 0.010 0.000 1.058 40 V CB -0.746 31.067 31.823 -0.017 0.000 0.689 40 V HN 0.790 nan 8.190 nan 0.000 0.461 41 E N 0.336 120.558 120.200 0.037 0.000 2.076 41 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 41 E C 2.318 178.972 176.600 0.090 0.000 0.979 41 E CA 1.570 58.000 56.400 0.050 0.000 0.807 41 E CB -0.428 29.292 29.700 0.033 0.000 0.761 41 E HN 0.544 nan 8.360 nan 0.000 0.454 42 T N 2.434 117.042 114.554 0.090 0.000 2.746 42 T HA -0.110 4.239 4.350 -0.001 0.000 0.267 42 T C 1.631 176.438 174.700 0.179 0.000 1.039 42 T CA 1.161 63.338 62.100 0.129 0.000 1.142 42 T CB -0.214 68.715 68.868 0.101 0.000 0.866 42 T HN 0.070 nan 8.240 nan 0.000 0.444 43 N N 1.462 120.264 118.700 0.170 0.000 2.205 43 N HA -0.043 4.696 4.740 -0.001 0.000 0.186 43 N C 2.066 177.712 175.510 0.228 0.000 1.015 43 N CA 1.300 54.502 53.050 0.252 0.000 0.862 43 N CB -0.482 38.149 38.487 0.240 0.000 0.986 43 N HN 0.468 nan 8.380 nan 0.000 0.429 44 A N 0.256 123.159 122.820 0.137 0.000 1.873 44 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 44 A C 2.106 179.731 177.584 0.069 0.000 1.186 44 A CA 1.659 53.739 52.037 0.071 0.000 0.616 44 A CB -0.881 18.147 19.000 0.047 0.000 0.823 44 A HN 0.425 nan 8.150 nan 0.000 0.442 45 H N -0.161 118.942 119.070 0.055 0.000 2.321 45 H HA 0.018 4.573 4.556 -0.001 0.000 0.300 45 H C 1.747 177.139 175.328 0.107 0.000 1.087 45 H CA 1.902 58.013 56.048 0.106 0.000 1.319 45 H CB -0.248 29.599 29.762 0.141 0.000 1.379 45 H HN 0.340 nan 8.280 nan 0.000 0.501 46 L N -0.498 120.789 121.223 0.107 0.000 2.083 46 L HA -0.140 4.200 4.340 -0.001 0.000 0.209 46 L C 2.372 179.210 176.870 -0.054 0.000 1.083 46 L CA 0.834 55.696 54.840 0.036 0.000 0.752 46 L CB -0.335 41.774 42.059 0.083 0.000 0.899 46 L HN 0.326 nan 8.230 nan 0.000 0.433 47 L N -0.155 121.027 121.223 -0.069 0.000 2.027 47 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 47 L C 2.710 179.431 176.870 -0.248 0.000 1.074 47 L CA 1.620 56.360 54.840 -0.167 0.000 0.745 47 L CB -0.470 41.505 42.059 -0.140 0.000 0.898 47 L HN 0.066 nan 8.230 nan 0.000 0.433 48 R N -1.505 118.782 120.500 -0.355 0.000 2.096 48 R HA -0.155 4.185 4.340 -0.001 0.000 0.240 48 R C -0.211 175.732 176.300 -0.595 0.000 1.139 48 R CA 1.507 57.261 56.100 -0.576 0.000 0.952 48 R CB -0.378 29.307 30.300 -1.025 0.000 0.854 48 R HN 0.292 nan 8.270 nan 0.000 0.436 49 Y N -0.358 119.883 120.300 -0.098 0.000 2.326 49 Y HA 0.308 4.858 4.550 -0.001 0.000 0.329 49 Y C -0.630 175.238 175.900 -0.053 0.000 0.973 49 Y CA -1.441 56.606 58.100 -0.088 0.000 1.162 49 Y CB 1.463 39.812 38.460 -0.186 0.000 1.147 49 Y HN -0.099 nan 8.280 nan 0.000 0.456 50 D N 1.524 122.006 120.400 0.136 0.000 2.593 50 D HA 0.217 4.857 4.640 -0.001 0.000 0.251 50 D C 0.065 176.403 176.300 0.064 0.000 1.140 50 D CA -0.186 53.877 54.000 0.104 0.000 0.855 50 D CB 1.928 42.819 40.800 0.152 0.000 1.267 50 D HN 0.562 nan 8.370 nan 0.000 0.532 51 S N 1.938 117.663 115.700 0.041 0.000 2.419 51 S HA -0.095 4.375 4.470 -0.001 0.000 0.233 51 S C 1.837 176.406 174.600 -0.052 0.000 1.016 51 S CA 0.578 58.783 58.200 0.008 0.000 0.974 51 S CB 0.298 63.512 63.200 0.023 0.000 0.786 51 S HN 0.478 nan 8.310 nan 0.000 0.492 52 V N 0.563 120.409 119.914 -0.114 0.000 2.575 52 V HA 0.026 4.145 4.120 -0.001 0.000 0.242 52 V C 1.769 177.607 176.094 -0.426 0.000 1.045 52 V CA 0.997 63.112 62.300 -0.308 0.000 1.065 52 V CB -0.396 31.149 31.823 -0.463 0.000 0.717 52 V HN 0.515 nan 8.190 nan 0.000 0.467 53 H N -0.282 118.768 119.070 -0.034 0.000 2.654 53 H HA 0.433 4.989 4.556 -0.001 0.000 0.264 53 H C 1.290 176.517 175.328 -0.169 0.000 0.954 53 H CA 0.962 56.940 56.048 -0.117 0.000 1.199 53 H CB 0.860 30.598 29.762 -0.040 0.000 1.446 53 H HN 0.484 nan 8.280 nan 0.000 0.516 54 G N 0.458 109.263 108.800 0.008 0.000 2.587 54 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.212 54 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.212 54 G C -0.308 174.621 174.900 0.048 0.000 1.327 54 G CA -0.455 44.643 45.100 -0.003 0.000 0.898 54 G HN 0.399 nan 8.290 nan 0.000 0.551 55 C N 0.155 119.482 119.300 0.045 0.000 2.538 55 C HA 0.288 4.748 4.460 -0.001 0.000 0.408 55 C C 1.214 176.227 174.990 0.037 0.000 1.421 55 C CA 0.674 59.729 59.018 0.062 0.000 1.642 55 C CB -1.546 26.219 27.740 0.041 0.000 2.553 55 C HN 0.768 nan 8.230 nan 0.000 0.604 56 F N 8.061 127.954 119.950 -0.096 0.000 2.557 56 F HA 0.226 4.752 4.527 -0.001 0.000 0.384 56 F C -0.916 174.853 175.800 -0.051 0.000 1.057 56 F CA -2.011 55.947 58.000 -0.071 0.000 1.169 56 F CB 0.568 39.505 39.000 -0.105 0.000 1.070 56 F HN 0.511 nan 8.300 nan 0.000 0.554 57 P HA 0.178 nan 4.420 nan 0.000 0.263 57 P C 0.103 177.141 177.300 -0.436 0.000 1.386 57 P CA 0.463 63.306 63.100 -0.428 0.000 0.797 57 P CB -0.145 31.355 31.700 -0.334 0.000 1.381 58 G N -1.533 106.964 108.800 -0.505 0.000 2.947 58 G HA2 0.429 4.388 3.960 -0.001 0.000 0.293 58 G HA3 0.429 4.388 3.960 -0.001 0.000 0.293 58 G C -1.449 173.540 174.900 0.148 0.000 1.243 58 G CA -0.232 44.792 45.100 -0.126 0.000 0.802 58 G HN -0.023 nan 8.290 nan 0.000 0.560 59 T N -0.548 114.116 114.554 0.184 0.000 2.867 59 T HA 0.551 4.900 4.350 -0.001 0.000 0.282 59 T C -0.978 173.833 174.700 0.185 0.000 1.000 59 T CA -0.282 61.916 62.100 0.163 0.000 1.042 59 T CB 1.173 70.093 68.868 0.087 0.000 0.973 59 T HN 0.423 nan 8.240 nan 0.000 0.465 60 V N 4.315 124.280 119.914 0.085 0.000 2.376 60 V HA 0.680 4.800 4.120 -0.001 0.000 0.287 60 V C 0.343 176.434 176.094 -0.004 0.000 1.015 60 V CA -0.706 61.586 62.300 -0.013 0.000 0.834 60 V CB 0.814 32.534 31.823 -0.172 0.000 1.001 60 V HN 1.091 nan 8.190 nan 0.000 0.428 61 Q N 3.694 123.496 119.800 0.004 0.000 2.293 61 Q HA 0.724 5.064 4.340 -0.001 0.000 0.261 61 Q C -0.608 175.388 176.000 -0.006 0.000 0.960 61 Q CA -0.631 55.176 55.803 0.007 0.000 0.882 61 Q CB 1.894 30.640 28.738 0.015 0.000 1.275 61 Q HN 0.708 nan 8.270 nan 0.000 0.445 62 V N 1.821 121.735 119.914 -0.000 0.000 2.488 62 V HA 0.578 4.698 4.120 -0.001 0.000 0.277 62 V C 0.163 176.251 176.094 -0.010 0.000 1.046 62 V CA -0.405 61.891 62.300 -0.008 0.000 0.986 62 V CB 0.859 32.684 31.823 0.004 0.000 0.989 62 V HN 0.857 nan 8.190 nan 0.000 0.475 63 V N 5.481 125.381 119.914 -0.022 0.000 2.610 63 V HA 0.732 4.851 4.120 -0.001 0.000 0.288 63 V C 0.309 176.383 176.094 -0.034 0.000 1.055 63 V CA 0.763 63.050 62.300 -0.021 0.000 0.902 63 V CB 0.702 32.516 31.823 -0.015 0.000 1.030 63 V HN 1.561 nan 8.190 nan 0.000 0.448 64 G N 5.975 114.756 108.800 -0.032 0.000 2.562 64 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.250 64 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.250 64 G C -0.251 174.614 174.900 -0.057 0.000 1.269 64 G CA 0.342 45.417 45.100 -0.043 0.000 0.919 64 G HN 1.432 nan 8.290 nan 0.000 0.574 65 D N 1.015 121.366 120.400 -0.083 0.000 2.631 65 D HA 0.637 5.277 4.640 -0.001 0.000 0.227 65 D C 0.280 176.491 176.300 -0.149 0.000 1.146 65 D CA 0.616 54.548 54.000 -0.114 0.000 1.009 65 D CB 0.152 40.870 40.800 -0.137 0.000 1.057 65 D HN 1.687 nan 8.370 nan 0.000 0.509 66 A N 0.867 123.621 122.820 -0.111 0.000 2.605 66 A HA 0.564 4.884 4.320 -0.001 0.000 0.294 66 A C -1.641 175.893 177.584 -0.083 0.000 1.062 66 A CA -0.863 51.109 52.037 -0.109 0.000 0.682 66 A CB 1.012 19.958 19.000 -0.090 0.000 1.278 66 A HN 0.215 nan 8.150 nan 0.000 0.410 67 I N 1.518 122.034 120.570 -0.091 0.000 2.404 67 I HA 0.450 4.619 4.170 -0.001 0.000 0.293 67 I C -0.686 175.398 176.117 -0.055 0.000 0.992 67 I CA 0.068 61.321 61.300 -0.079 0.000 1.149 67 I CB 1.902 39.833 38.000 -0.116 0.000 1.315 67 I HN 0.616 nan 8.210 nan 0.000 0.446 68 D N 7.114 127.495 120.400 -0.032 0.000 2.256 68 D HA 0.588 5.227 4.640 -0.001 0.000 0.240 68 D C -0.668 175.641 176.300 0.016 0.000 1.062 68 D CA -0.298 53.698 54.000 -0.007 0.000 0.832 68 D CB 1.033 41.833 40.800 -0.000 0.000 1.135 68 D HN 0.440 nan 8.370 nan 0.000 0.484 74 I N 3.994 124.544 120.570 -0.033 0.000 2.465 74 I HA 0.715 4.885 4.170 -0.001 0.000 0.291 74 I C 0.419 176.501 176.117 -0.059 0.000 1.014 74 I CA -0.232 61.043 61.300 -0.041 0.000 1.093 74 I CB 1.666 39.622 38.000 -0.073 0.000 1.267 74 I HN 0.581 nan 8.210 nan 0.000 0.431 75 K N 4.628 125.014 120.400 -0.023 0.000 2.185 75 K HA 0.798 5.117 4.320 -0.001 0.000 0.271 75 K C -0.693 175.837 176.600 -0.118 0.000 1.013 75 K CA -0.401 55.830 56.287 -0.093 0.000 0.943 75 K CB 1.166 33.632 32.500 -0.057 0.000 0.998 75 K HN 0.441 nan 8.250 nan 0.000 0.468 76 V N 2.779 122.506 119.914 -0.312 0.000 2.540 76 V HA 0.732 4.852 4.120 -0.001 0.000 0.302 76 V C -1.030 174.822 176.094 -0.404 0.000 1.035 76 V CA -0.676 61.500 62.300 -0.207 0.000 0.873 76 V CB 1.016 32.746 31.823 -0.154 0.000 0.992 76 V HN 0.818 nan 8.190 nan 0.000 0.428 77 F N 1.646 121.617 119.950 0.036 0.000 2.639 77 F HA 0.816 5.342 4.527 -0.001 0.000 0.339 77 F C 0.581 176.405 175.800 0.040 0.000 1.071 77 F CA -0.605 57.415 58.000 0.034 0.000 0.994 77 F CB 2.115 41.137 39.000 0.036 0.000 1.341 77 F HN 0.455 nan 8.300 nan 0.000 0.498 78 A N -0.258 122.704 122.820 0.236 0.000 2.579 78 A HA 0.531 4.851 4.320 -0.001 0.000 0.254 78 A C -0.346 177.307 177.584 0.115 0.000 0.873 78 A CA 0.058 52.184 52.037 0.148 0.000 1.106 78 A CB -0.787 18.271 19.000 0.096 0.000 1.222 78 A HN 0.691 nan 8.150 nan 0.000 0.470 79 E N 0.034 120.297 120.200 0.105 0.000 2.105 79 E HA 0.522 4.872 4.350 -0.001 0.000 0.285 79 E C 1.017 177.648 176.600 0.051 0.000 1.055 79 E CA 0.165 56.590 56.400 0.043 0.000 0.843 79 E CB 0.110 29.794 29.700 -0.026 0.000 1.067 79 E HN 0.980 nan 8.360 nan 0.000 0.398 80 R N 2.141 122.684 120.500 0.072 0.000 2.127 80 R HA -0.079 4.261 4.340 -0.001 0.000 0.238 80 R C 1.123 177.488 176.300 0.108 0.000 1.134 80 R CA 1.469 57.643 56.100 0.124 0.000 0.975 80 R CB -0.730 29.642 30.300 0.119 0.000 0.865 80 R HN 0.724 nan 8.270 nan 0.000 0.447 81 D N -0.329 120.073 120.400 0.002 0.000 2.338 81 D HA 0.163 4.803 4.640 -0.001 0.000 0.255 81 D C -1.712 174.456 176.300 -0.221 0.000 1.237 81 D CA -2.049 51.885 54.000 -0.109 0.000 0.883 81 D CB 1.631 42.374 40.800 -0.095 0.000 1.087 81 D HN 0.095 nan 8.370 nan 0.000 0.485 82 P HA -0.017 nan 4.420 nan 0.000 0.221 82 P C 0.996 178.005 177.300 -0.485 0.000 1.150 82 P CA 0.681 63.495 63.100 -0.476 0.000 0.800 82 P CB 0.156 31.379 31.700 -0.795 0.000 0.787 83 A N -0.272 122.306 122.820 -0.403 0.000 2.024 83 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 83 A C 2.394 179.794 177.584 -0.307 0.000 1.164 83 A CA 2.283 54.127 52.037 -0.323 0.000 0.643 83 A CB -1.562 17.298 19.000 -0.234 0.000 0.806 83 A HN 0.288 nan 8.150 nan 0.000 0.451 84 Q N -1.346 118.270 119.800 -0.307 0.000 2.302 84 Q HA 0.544 4.883 4.340 -0.001 0.000 0.202 84 Q C 1.265 177.030 176.000 -0.392 0.000 0.936 84 Q CA 0.828 56.467 55.803 -0.274 0.000 0.886 84 Q CB -1.635 26.991 28.738 -0.187 0.000 0.986 84 Q HN 1.433 nan 8.270 nan 0.000 0.487 85 L N 1.501 122.365 121.223 -0.597 0.000 2.543 85 L HA 0.427 4.766 4.340 -0.001 0.000 0.285 85 L C -1.814 174.451 176.870 -1.008 0.000 1.236 85 L CA -0.808 53.430 54.840 -1.004 0.000 0.871 85 L CB -0.310 40.852 42.059 -1.495 0.000 1.121 85 L HN 0.363 nan 8.230 nan 0.000 0.501 86 P HA 0.232 nan 4.420 nan 0.000 0.203 86 P C 0.211 177.460 177.300 -0.086 0.000 1.874 86 P CA -0.253 62.623 63.100 -0.374 0.000 1.058 86 P CB -0.358 31.235 31.700 -0.180 0.000 1.848 87 W N 1.435 122.669 121.300 -0.111 0.000 2.388 87 W HA -0.158 4.502 4.660 -0.001 0.000 0.294 87 W C 2.547 179.040 176.519 -0.043 0.000 1.212 87 W CA 0.645 57.947 57.345 -0.072 0.000 1.271 87 W CB -0.632 28.802 29.460 -0.043 0.000 1.126 87 W HN 0.109 nan 8.180 nan 0.000 0.535 88 K N 0.993 121.504 120.400 0.185 0.000 2.020 88 K HA -0.106 4.214 4.320 -0.001 0.000 0.212 88 K C 1.738 178.388 176.600 0.083 0.000 1.050 88 K CA 1.883 58.230 56.287 0.100 0.000 0.929 88 K CB -1.559 30.969 32.500 0.048 0.000 0.714 88 K HN 0.235 nan 8.250 nan 0.000 0.443 89 A N -0.373 122.493 122.820 0.077 0.000 2.259 89 A HA 0.453 4.772 4.320 -0.001 0.000 0.208 89 A C 1.840 179.481 177.584 0.095 0.000 1.201 89 A CA 0.612 52.690 52.037 0.068 0.000 0.824 89 A CB -0.211 18.819 19.000 0.050 0.000 0.838 89 A HN 0.410 nan 8.150 nan 0.000 0.485 90 L N -2.173 119.130 121.223 0.133 0.000 2.701 90 L HA 0.158 4.498 4.340 -0.001 0.000 0.238 90 L C 0.800 177.714 176.870 0.074 0.000 1.106 90 L CA 0.502 55.424 54.840 0.136 0.000 0.898 90 L CB 0.368 42.567 42.059 0.234 0.000 1.188 90 L HN 0.407 nan 8.230 nan 0.000 0.508 91 D N 0.402 120.841 120.400 0.064 0.000 3.090 91 D HA -0.189 4.451 4.640 -0.001 0.000 0.215 91 D C 0.159 176.447 176.300 -0.021 0.000 1.140 91 D CA 0.260 54.273 54.000 0.021 0.000 0.937 91 D CB -0.635 40.172 40.800 0.012 0.000 1.108 91 D HN -0.016 nan 8.370 nan 0.000 0.420 92 I N 1.569 122.112 120.570 -0.045 0.000 3.045 92 I HA -0.117 4.053 4.170 -0.001 0.000 0.306 92 I C 1.701 177.737 176.117 -0.135 0.000 1.232 92 I CA 0.739 61.944 61.300 -0.158 0.000 1.415 92 I CB -0.232 37.556 38.000 -0.354 0.000 1.364 92 I HN 0.130 nan 8.210 nan 0.000 0.538 93 D N 6.540 126.857 120.400 -0.138 0.000 2.075 93 D HA 0.017 4.657 4.640 -0.001 0.000 0.196 93 D C 0.783 176.977 176.300 -0.177 0.000 0.985 93 D CA 1.585 55.502 54.000 -0.140 0.000 0.834 93 D CB 0.360 41.080 40.800 -0.133 0.000 0.987 93 D HN 0.437 nan 8.370 nan 0.000 0.452 94 I N 0.628 121.084 120.570 -0.190 0.000 2.436 94 I HA 0.386 4.555 4.170 -0.001 0.000 0.289 94 I C -0.293 175.687 176.117 -0.228 0.000 1.010 94 I CA -0.874 60.321 61.300 -0.175 0.000 1.098 94 I CB 2.125 40.058 38.000 -0.112 0.000 1.266 94 I HN -0.123 nan 8.210 nan 0.000 0.434 95 A N 7.344 130.021 122.820 -0.238 0.000 2.304 95 A HA 0.826 5.146 4.320 -0.001 0.000 0.301 95 A C -0.518 176.919 177.584 -0.245 0.000 1.132 95 A CA -0.438 51.368 52.037 -0.384 0.000 0.819 95 A CB 0.589 19.286 19.000 -0.505 0.000 1.094 95 A HN 0.739 nan 8.150 nan 0.000 0.492 96 L N 1.980 123.054 121.223 -0.249 0.000 2.408 96 L HA 0.317 4.656 4.340 -0.001 0.000 0.257 96 L C -0.147 176.696 176.870 -0.046 0.000 1.053 96 L CA -0.616 54.164 54.840 -0.100 0.000 0.922 96 L CB 1.025 43.047 42.059 -0.062 0.000 1.261 96 L HN 0.858 nan 8.230 nan 0.000 0.458 97 E N 1.597 121.793 120.200 -0.007 0.000 2.292 97 E HA 0.074 4.423 4.350 -0.001 0.000 0.265 97 E C -0.103 176.611 176.600 0.190 0.000 1.093 97 E CA 0.005 56.505 56.400 0.166 0.000 0.922 97 E CB 0.752 30.628 29.700 0.293 0.000 1.001 97 E HN 0.549 nan 8.360 nan 0.000 0.444 98 C N 3.662 123.088 119.300 0.210 0.000 3.512 98 C HA 0.146 4.606 4.460 -0.001 0.000 0.276 98 C C 1.659 176.751 174.990 0.170 0.000 1.592 98 C CA 0.341 59.468 59.018 0.182 0.000 1.803 98 C CB -0.934 26.909 27.740 0.171 0.000 2.996 98 C HN 0.905 nan 8.230 nan 0.000 0.590 99 T N -2.312 112.354 114.554 0.187 0.000 2.937 99 T HA 0.242 4.591 4.350 -0.001 0.000 0.260 99 T C 1.793 176.506 174.700 0.022 0.000 1.051 99 T CA 1.618 63.787 62.100 0.115 0.000 1.141 99 T CB -0.189 68.744 68.868 0.108 0.000 0.879 99 T HN 1.019 nan 8.240 nan 0.000 0.459 100 G N 1.807 110.617 108.800 0.016 0.000 2.157 100 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.239 100 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.239 100 G C 0.625 175.458 174.900 -0.111 0.000 0.982 100 G CA 0.358 45.447 45.100 -0.019 0.000 0.650 100 G HN 1.021 nan 8.290 nan 0.000 0.527 101 I N -4.151 116.253 120.570 -0.276 0.000 4.526 101 I HA 0.554 4.724 4.170 -0.001 0.000 0.330 101 I C 0.565 176.325 176.117 -0.596 0.000 1.323 101 I CA -0.330 60.688 61.300 -0.470 0.000 1.218 101 I CB 0.347 37.986 38.000 -0.602 0.000 1.233 101 I HN -0.044 nan 8.210 nan 0.000 0.430 102 F N 2.258 122.255 119.950 0.079 0.000 2.893 102 F HA 0.368 4.894 4.527 -0.000 0.000 0.340 102 F C 1.802 177.659 175.800 0.095 0.000 1.300 102 F CA -0.448 57.600 58.000 0.080 0.000 1.227 102 F CB -0.401 38.653 39.000 0.089 0.000 1.044 102 F HN -0.032 nan 8.300 nan 0.000 0.512 103 T N -1.665 112.975 114.554 0.144 0.000 2.821 103 T HA 0.021 4.370 4.350 -0.001 0.000 0.267 103 T C 1.320 176.097 174.700 0.128 0.000 1.046 103 T CA 0.653 62.828 62.100 0.126 0.000 1.139 103 T CB -0.307 68.603 68.868 0.070 0.000 0.871 103 T HN 0.322 nan 8.240 nan 0.000 0.454 104 A N 2.110 125.002 122.820 0.120 0.000 2.540 104 A HA 0.260 4.580 4.320 -0.001 0.000 0.239 104 A C 1.765 179.419 177.584 0.118 0.000 1.061 104 A CA -0.350 51.748 52.037 0.103 0.000 0.758 104 A CB 0.022 19.077 19.000 0.092 0.000 0.991 104 A HN 0.335 nan 8.150 nan 0.000 0.502 105 R N 1.637 122.193 120.500 0.094 0.000 2.073 105 R HA -0.206 4.134 4.340 -0.001 0.000 0.234 105 R C 1.961 178.316 176.300 0.091 0.000 1.134 105 R CA 2.509 58.668 56.100 0.098 0.000 0.952 105 R CB -0.973 29.375 30.300 0.080 0.000 0.850 105 R HN 0.961 nan 8.270 nan 0.000 0.433 106 D N 0.037 120.481 120.400 0.073 0.000 2.123 106 D HA -0.212 4.428 4.640 -0.001 0.000 0.196 106 D C 2.162 178.495 176.300 0.056 0.000 0.992 106 D CA 2.838 56.873 54.000 0.057 0.000 0.833 106 D CB -0.449 40.379 40.800 0.047 0.000 0.954 106 D HN 0.532 nan 8.370 nan 0.000 0.455 107 K N 0.281 120.732 120.400 0.085 0.000 1.967 107 K HA 0.402 4.721 4.320 -0.001 0.000 0.212 107 K C 2.876 179.520 176.600 0.073 0.000 1.044 107 K CA 1.894 58.241 56.287 0.101 0.000 0.942 107 K CB -1.392 31.235 32.500 0.212 0.000 0.726 107 K HN 0.961 nan 8.250 nan 0.000 0.440 108 A N 1.950 124.863 122.820 0.155 0.000 2.009 108 A HA -0.199 4.120 4.320 -0.001 0.000 0.222 108 A C 2.388 180.065 177.584 0.155 0.000 1.175 108 A CA 2.852 55.008 52.037 0.197 0.000 0.651 108 A CB -1.222 17.922 19.000 0.241 0.000 0.815 108 A HN 1.026 nan 8.150 nan 0.000 0.459 109 S N -0.253 115.506 115.700 0.099 0.000 2.641 109 S HA 0.231 4.700 4.470 -0.001 0.000 0.239 109 S C 1.584 176.194 174.600 0.017 0.000 0.972 109 S CA 0.851 59.097 58.200 0.078 0.000 0.954 109 S CB -0.535 62.699 63.200 0.057 0.000 0.767 109 S HN 0.864 nan 8.310 nan 0.000 0.539 110 A N 2.379 125.158 122.820 -0.068 0.000 1.898 110 A HA -0.106 4.214 4.320 -0.001 0.000 0.216 110 A C 2.051 179.554 177.584 -0.135 0.000 1.181 110 A CA 1.164 53.092 52.037 -0.181 0.000 0.620 110 A CB -0.932 17.847 19.000 -0.368 0.000 0.819 110 A HN 0.647 nan 8.150 nan 0.000 0.442 111 H N 0.061 119.164 119.070 0.055 0.000 2.422 111 H HA -0.106 4.450 4.556 -0.001 0.000 0.298 111 H C 1.888 177.337 175.328 0.202 0.000 1.098 111 H CA 1.804 57.978 56.048 0.211 0.000 1.315 111 H CB -0.235 29.698 29.762 0.285 0.000 1.382 111 H HN 0.481 nan 8.280 nan 0.000 0.523 112 L N -0.027 121.317 121.223 0.202 0.000 2.240 112 L HA -0.069 4.270 4.340 -0.001 0.000 0.211 112 L C 2.171 179.069 176.870 0.047 0.000 1.106 112 L CA 0.697 55.604 54.840 0.112 0.000 0.793 112 L CB -0.170 41.925 42.059 0.059 0.000 0.927 112 L HN -0.004 nan 8.230 nan 0.000 0.446 113 D N 1.036 121.441 120.400 0.007 0.000 2.097 113 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 113 D C 2.102 178.372 176.300 -0.050 0.000 0.984 113 D CA 1.669 55.647 54.000 -0.037 0.000 0.826 113 D CB 0.094 40.851 40.800 -0.072 0.000 0.973 113 D HN 0.315 nan 8.370 nan 0.000 0.460 114 A N -0.593 122.182 122.820 -0.075 0.000 2.252 114 A HA 0.378 4.697 4.320 -0.001 0.000 0.207 114 A C 1.640 179.207 177.584 -0.029 0.000 1.194 114 A CA 1.328 53.274 52.037 -0.151 0.000 0.809 114 A CB -0.126 18.654 19.000 -0.366 0.000 0.814 114 A HN 0.333 nan 8.150 nan 0.000 0.482 115 G N -2.048 106.802 108.800 0.083 0.000 2.316 115 G HA2 0.149 4.108 3.960 -0.001 0.000 0.203 115 G HA3 0.149 4.108 3.960 -0.001 0.000 0.203 115 G C 0.526 175.529 174.900 0.172 0.000 0.999 115 G CA -0.057 45.116 45.100 0.122 0.000 0.649 115 G HN 1.531 nan 8.290 nan 0.000 0.489 116 A N 0.774 123.762 122.820 0.281 0.000 2.511 116 A HA 0.591 4.910 4.320 -0.001 0.000 0.242 116 A C 1.319 178.944 177.584 0.068 0.000 1.069 116 A CA 1.302 53.431 52.037 0.153 0.000 0.763 116 A CB 0.280 19.353 19.000 0.121 0.000 1.001 116 A HN 0.415 nan 8.150 nan 0.000 0.498 117 K N 0.611 121.010 120.400 -0.001 0.000 2.103 117 K HA -0.026 4.293 4.320 -0.001 0.000 0.204 117 K C 0.571 177.156 176.600 -0.025 0.000 1.052 117 K CA 0.912 57.188 56.287 -0.019 0.000 0.945 117 K CB -0.014 32.453 32.500 -0.055 0.000 0.722 117 K HN 0.596 nan 8.250 nan 0.000 0.443 118 R N -0.405 120.047 120.500 -0.080 0.000 2.869 118 R HA 0.516 4.856 4.340 -0.001 0.000 0.263 118 R C -1.148 175.165 176.300 0.023 0.000 1.066 118 R CA -0.872 55.179 56.100 -0.082 0.000 0.960 118 R CB 1.850 31.836 30.300 -0.524 0.000 1.221 118 R HN -0.216 nan 8.270 nan 0.000 0.474 119 V N 1.527 121.554 119.914 0.189 0.000 2.808 119 V HA 0.429 4.548 4.120 -0.001 0.000 0.308 119 V C -1.337 174.916 176.094 0.265 0.000 1.099 119 V CA -0.848 61.557 62.300 0.174 0.000 0.920 119 V CB 2.430 34.370 31.823 0.194 0.000 1.014 119 V HN 0.509 nan 8.190 nan 0.000 0.425 120 L N 5.976 127.287 121.223 0.147 0.000 2.388 120 L HA 0.652 4.991 4.340 -0.001 0.000 0.267 120 L C -0.495 176.422 176.870 0.078 0.000 0.995 120 L CA -0.135 54.774 54.840 0.115 0.000 0.864 120 L CB 1.638 43.757 42.059 0.101 0.000 1.216 120 L HN 0.473 nan 8.230 nan 0.000 0.430 121 V N 3.264 123.238 119.914 0.100 0.000 2.508 121 V HA 0.247 4.366 4.120 -0.001 0.000 0.281 121 V C 0.949 177.132 176.094 0.148 0.000 1.041 121 V CA 0.016 62.394 62.300 0.130 0.000 1.016 121 V CB 0.988 32.893 31.823 0.137 0.000 0.984 121 V HN 0.903 nan 8.190 nan 0.000 0.478 122 S N 3.241 119.056 115.700 0.192 0.000 3.919 122 S HA 0.684 5.154 4.470 -0.001 0.000 0.245 122 S C 0.080 174.867 174.600 0.312 0.000 1.344 122 S CA 0.163 58.564 58.200 0.335 0.000 0.896 122 S CB -0.309 63.092 63.200 0.334 0.000 1.557 122 S HN 1.991 nan 8.310 nan 0.000 0.468 123 A N 1.880 124.871 122.820 0.285 0.000 2.360 123 A HA 0.429 4.748 4.320 -0.001 0.000 0.290 123 A C -3.292 174.358 177.584 0.110 0.000 0.839 123 A CA -1.235 50.884 52.037 0.137 0.000 0.632 123 A CB -0.887 18.163 19.000 0.084 0.000 1.121 123 A HN 0.429 nan 8.150 nan 0.000 0.346 124 P HA 0.237 nan 4.420 nan 0.000 0.268 124 P C 0.155 177.487 177.300 0.052 0.000 1.189 124 P CA 1.112 64.243 63.100 0.051 0.000 0.771 124 P CB 0.566 32.281 31.700 0.026 0.000 0.822 125 S N 0.764 116.489 115.700 0.043 0.000 2.627 125 S HA 0.519 4.988 4.470 -0.001 0.000 0.283 125 S C -1.114 173.507 174.600 0.035 0.000 1.127 125 S CA -0.631 57.598 58.200 0.049 0.000 0.863 125 S CB 1.667 64.904 63.200 0.061 0.000 1.121 125 S HN 0.194 nan 8.310 nan 0.000 0.479 126 E N 0.895 121.121 120.200 0.043 0.000 2.103 126 E HA 0.563 4.912 4.350 -0.001 0.000 0.254 126 E C 0.639 177.261 176.600 0.036 0.000 0.940 126 E CA 0.526 56.947 56.400 0.035 0.000 0.771 126 E CB 0.177 29.900 29.700 0.038 0.000 1.153 126 E HN 1.354 nan 8.360 nan 0.000 0.428 127 G N 2.809 111.625 108.800 0.026 0.000 2.148 127 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.203 127 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.203 127 G C 0.442 175.360 174.900 0.030 0.000 0.993 127 G CA -0.225 44.892 45.100 0.029 0.000 0.661 127 G HN 0.837 nan 8.290 nan 0.000 0.518 128 A N 0.371 123.203 122.820 0.019 0.000 2.565 128 A HA 0.428 4.747 4.320 -0.001 0.000 0.237 128 A C 1.355 178.921 177.584 -0.030 0.000 1.053 128 A CA 1.127 53.166 52.037 0.003 0.000 0.755 128 A CB 0.256 19.245 19.000 -0.017 0.000 0.980 128 A HN 0.259 nan 8.150 nan 0.000 0.506 129 D N -0.125 120.256 120.400 -0.032 0.000 2.218 129 D HA 0.117 4.757 4.640 -0.001 0.000 0.204 129 D C 0.062 176.173 176.300 -0.314 0.000 0.976 129 D CA 1.437 55.385 54.000 -0.087 0.000 0.853 129 D CB -0.159 40.654 40.800 0.022 0.000 0.939 129 D HN 0.343 nan 8.370 nan 0.000 0.481 130 L N -0.922 120.117 121.223 -0.307 0.000 2.735 130 L HA 0.184 4.523 4.340 -0.001 0.000 0.258 130 L C -1.428 175.313 176.870 -0.215 0.000 0.920 130 L CA -0.202 54.428 54.840 -0.350 0.000 0.958 130 L CB 2.048 43.727 42.059 -0.633 0.000 1.499 130 L HN -0.344 nan 8.230 nan 0.000 0.441 131 T N 3.461 117.929 114.554 -0.143 0.000 2.749 131 T HA 0.700 5.050 4.350 -0.001 0.000 0.287 131 T C -0.589 174.075 174.700 -0.060 0.000 0.970 131 T CA -0.387 61.665 62.100 -0.081 0.000 0.980 131 T CB 1.266 70.105 68.868 -0.049 0.000 0.924 131 T HN 0.313 nan 8.240 nan 0.000 0.456 132 V N 4.017 123.906 119.914 -0.041 0.000 2.513 132 V HA 0.463 4.582 4.120 -0.001 0.000 0.299 132 V C -0.204 175.913 176.094 0.038 0.000 1.035 132 V CA -0.785 61.514 62.300 -0.001 0.000 0.889 132 V CB 2.064 33.879 31.823 -0.014 0.000 0.988 132 V HN 0.662 nan 8.190 nan 0.000 0.440 133 V N 5.098 125.051 119.914 0.065 0.000 2.313 133 V HA 0.279 4.399 4.120 -0.001 0.000 0.278 133 V C -0.488 175.685 176.094 0.132 0.000 1.017 133 V CA -0.718 61.633 62.300 0.085 0.000 0.823 133 V CB 1.028 32.888 31.823 0.061 0.000 1.010 133 V HN 0.780 nan 8.190 nan 0.000 0.443 134 Y N 4.290 124.596 120.300 0.011 0.000 2.610 134 Y HA 0.412 4.962 4.550 -0.001 0.000 0.332 134 Y C 1.344 177.293 175.900 0.082 0.000 1.201 134 Y CA 1.711 59.818 58.100 0.013 0.000 1.465 134 Y CB 0.872 39.231 38.460 -0.168 0.000 1.283 134 Y HN 0.881 nan 8.280 nan 0.000 0.563 135 G N 2.796 111.428 108.800 -0.279 0.000 2.194 135 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.236 135 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.236 135 G C 0.299 175.177 174.900 -0.036 0.000 0.987 135 G CA 0.343 45.360 45.100 -0.138 0.000 0.635 135 G HN 0.717 nan 8.290 nan 0.000 0.520 136 V N 0.663 120.576 119.914 -0.001 0.000 3.058 136 V HA 0.232 4.351 4.120 -0.001 0.000 0.233 136 V C 1.572 177.655 176.094 -0.018 0.000 1.255 136 V CA 1.675 63.970 62.300 -0.008 0.000 1.267 136 V CB 0.496 32.333 31.823 0.023 0.000 1.049 136 V HN 0.647 nan 8.190 nan 0.000 0.486 137 N N -0.156 118.558 118.700 0.023 0.000 2.167 137 N HA -0.038 4.701 4.740 -0.001 0.000 0.234 137 N C 1.382 176.944 175.510 0.087 0.000 1.312 137 N CA 0.264 53.398 53.050 0.140 0.000 0.861 137 N CB -0.403 38.218 38.487 0.224 0.000 1.217 137 N HN 0.684 nan 8.380 nan 0.000 0.504 138 H N 1.034 120.076 119.070 -0.046 0.000 2.421 138 H HA -0.062 4.494 4.556 -0.001 0.000 0.298 138 H C 1.083 176.384 175.328 -0.045 0.000 1.087 138 H CA 1.239 57.264 56.048 -0.038 0.000 1.330 138 H CB -0.176 29.542 29.762 -0.073 0.000 1.388 138 H HN 0.262 nan 8.280 nan 0.000 0.526 139 Q N 0.675 120.133 119.800 -0.570 0.000 2.541 139 Q HA -0.072 4.268 4.340 -0.001 0.000 0.215 139 Q C 0.878 176.666 176.000 -0.352 0.000 0.977 139 Q CA 0.473 56.016 55.803 -0.433 0.000 0.934 139 Q CB -0.952 27.442 28.738 -0.573 0.000 0.988 139 Q HN 0.435 nan 8.270 nan 0.000 0.521 140 F N 0.534 120.446 119.950 -0.064 0.000 2.776 140 F HA 0.266 4.792 4.527 -0.001 0.000 0.300 140 F C 0.879 176.741 175.800 0.102 0.000 1.116 140 F CA -0.450 57.553 58.000 0.005 0.000 1.375 140 F CB 0.218 39.214 39.000 -0.006 0.000 1.109 140 F HN -0.054 nan 8.300 nan 0.000 0.585 141 L N 1.207 122.581 121.223 0.251 0.000 2.477 141 L HA 0.105 4.445 4.340 -0.001 0.000 0.272 141 L C 0.760 177.724 176.870 0.156 0.000 1.157 141 L CA -0.132 54.899 54.840 0.319 0.000 0.889 141 L CB 0.134 42.328 42.059 0.225 0.000 1.158 141 L HN 0.122 nan 8.230 nan 0.000 0.473 142 S N 1.975 117.612 115.700 -0.106 0.000 2.726 142 S HA 0.589 5.059 4.470 -0.001 0.000 0.308 142 S C 0.969 175.434 174.600 -0.225 0.000 1.115 142 S CA -0.175 57.889 58.200 -0.227 0.000 0.965 142 S CB 1.808 64.821 63.200 -0.311 0.000 1.145 142 S HN 0.533 nan 8.310 nan 0.000 0.532 143 K N -0.250 120.061 120.400 -0.147 0.000 2.160 143 K HA 0.005 4.325 4.320 -0.001 0.000 0.206 143 K C 2.041 178.505 176.600 -0.226 0.000 1.047 143 K CA 2.350 58.561 56.287 -0.127 0.000 0.930 143 K CB -2.190 30.262 32.500 -0.079 0.000 0.720 143 K HN 1.111 nan 8.250 nan 0.000 0.450 144 E N 1.180 121.204 120.200 -0.294 0.000 2.505 144 E HA 0.043 4.393 4.350 -0.001 0.000 0.197 144 E C -0.079 176.365 176.600 -0.261 0.000 1.111 144 E CA 0.345 56.583 56.400 -0.270 0.000 0.887 144 E CB -1.023 28.575 29.700 -0.170 0.000 0.913 144 E HN 0.930 nan 8.360 nan 0.000 0.517 145 H N -1.182 117.794 119.070 -0.157 0.000 2.589 145 H HA 0.473 5.029 4.556 -0.001 0.000 0.335 145 H C 0.319 175.657 175.328 0.016 0.000 1.019 145 H CA -1.003 55.018 56.048 -0.045 0.000 1.213 145 H CB 1.637 31.437 29.762 0.063 0.000 1.472 145 H HN 0.240 nan 8.280 nan 0.000 0.508 146 H N 1.684 120.992 119.070 0.396 0.000 2.393 146 H HA 0.165 4.721 4.556 -0.001 0.000 0.301 146 H C 0.075 175.630 175.328 0.379 0.000 1.019 146 H CA 0.494 56.730 56.048 0.314 0.000 1.311 146 H CB 0.970 30.837 29.762 0.174 0.000 1.475 146 H HN 0.222 nan 8.280 nan 0.000 0.572 147 V N 4.246 124.401 119.914 0.402 0.000 2.350 147 V HA 0.263 4.382 4.120 -0.001 0.000 0.285 147 V C 0.246 176.427 176.094 0.145 0.000 1.014 147 V CA -0.499 61.968 62.300 0.278 0.000 0.831 147 V CB 1.456 33.405 31.823 0.211 0.000 1.000 147 V HN 0.226 nan 8.190 nan 0.000 0.433 148 I N 1.682 122.289 120.570 0.062 0.000 3.023 148 I HA 0.909 5.079 4.170 -0.001 0.000 0.312 148 I C -0.178 175.905 176.117 -0.057 0.000 1.056 148 I CA -0.572 60.656 61.300 -0.120 0.000 1.033 148 I CB 2.436 40.175 38.000 -0.434 0.000 1.233 148 I HN 0.491 nan 8.210 nan 0.000 0.462 149 S N 1.497 117.154 115.700 -0.072 0.000 2.482 149 S HA 0.362 4.832 4.470 -0.001 0.000 0.303 149 S C 0.060 174.654 174.600 -0.010 0.000 1.091 149 S CA -0.641 57.557 58.200 -0.004 0.000 1.057 149 S CB 1.300 64.510 63.200 0.018 0.000 1.031 149 S HN 0.773 nan 8.310 nan 0.000 0.485 150 N N 3.063 121.788 118.700 0.041 0.000 2.449 150 N HA 0.353 5.093 4.740 -0.001 0.000 0.191 150 N C 0.731 176.342 175.510 0.168 0.000 1.161 150 N CA 0.941 54.005 53.050 0.023 0.000 0.863 150 N CB -0.253 38.168 38.487 -0.109 0.000 0.980 150 N HN 1.011 nan 8.380 nan 0.000 0.458 151 A N -0.884 122.038 122.820 0.171 0.000 5.805 151 A HA -0.160 4.160 4.320 -0.001 0.000 0.256 151 A C 0.175 177.917 177.584 0.263 0.000 2.214 151 A CA 0.596 52.735 52.037 0.170 0.000 0.709 151 A CB -2.068 17.011 19.000 0.132 0.000 1.038 151 A HN 0.806 nan 8.150 nan 0.000 0.350 152 S N -1.665 114.140 115.700 0.175 0.000 2.634 152 S HA 0.553 5.022 4.470 -0.001 0.000 0.296 152 S C 1.379 175.973 174.600 -0.011 0.000 1.104 152 S CA 0.470 58.651 58.200 -0.031 0.000 0.920 152 S CB 0.947 64.103 63.200 -0.074 0.000 1.111 152 S HN 2.517 nan 8.310 nan 0.000 0.493 153 C N 0.754 119.875 119.300 -0.299 0.000 2.363 153 C HA -0.116 4.343 4.460 -0.001 0.000 0.274 153 C C 2.477 177.514 174.990 0.078 0.000 1.183 153 C CA 1.828 60.879 59.018 0.056 0.000 1.771 153 C CB -2.406 25.415 27.740 0.135 0.000 2.059 153 C HN 0.920 nan 8.230 nan 0.000 0.455 154 T N 0.922 115.504 114.554 0.047 0.000 2.737 154 T HA -0.109 4.240 4.350 -0.001 0.000 0.265 154 T C 1.872 176.466 174.700 -0.177 0.000 1.038 154 T CA 2.322 64.326 62.100 -0.161 0.000 1.144 154 T CB -0.838 68.047 68.868 0.027 0.000 0.866 154 T HN 0.724 nan 8.240 nan 0.000 0.434 155 T N 2.682 117.198 114.554 -0.063 0.000 2.653 155 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 155 T C 1.873 176.551 174.700 -0.037 0.000 1.035 155 T CA 1.097 63.172 62.100 -0.043 0.000 1.154 155 T CB -0.451 68.420 68.868 0.006 0.000 0.862 155 T HN 0.390 nan 8.240 nan 0.000 0.441 156 N N 0.082 118.792 118.700 0.016 0.000 2.520 156 N HA -0.060 4.679 4.740 -0.001 0.000 0.185 156 N C 1.950 177.445 175.510 -0.024 0.000 1.068 156 N CA 0.874 53.953 53.050 0.048 0.000 0.911 156 N CB -0.126 38.464 38.487 0.171 0.000 0.961 156 N HN 0.496 nan 8.380 nan 0.000 0.446 157 C N -0.689 118.512 119.300 -0.165 0.000 2.563 157 C HA 0.226 4.685 4.460 -0.001 0.000 0.346 157 C C 2.464 177.351 174.990 -0.171 0.000 1.334 157 C CA -0.338 58.545 59.018 -0.225 0.000 1.938 157 C CB -0.956 26.408 27.740 -0.627 0.000 2.445 157 C HN 0.251 nan 8.230 nan 0.000 0.541 158 L N 2.882 123.988 121.223 -0.195 0.000 2.017 158 L HA 0.152 4.492 4.340 -0.001 0.000 0.208 158 L C 2.669 179.489 176.870 -0.083 0.000 1.073 158 L CA 2.743 57.504 54.840 -0.131 0.000 0.745 158 L CB -1.113 40.861 42.059 -0.141 0.000 0.894 158 L HN 0.414 nan 8.230 nan 0.000 0.432 159 A N 0.150 122.929 122.820 -0.069 0.000 1.865 159 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 159 A C 0.122 177.689 177.584 -0.028 0.000 1.191 159 A CA 2.089 54.098 52.037 -0.047 0.000 0.623 159 A CB -2.176 16.808 19.000 -0.026 0.000 0.826 159 A HN 0.472 nan 8.150 nan 0.000 0.444 160 P HA -0.090 nan 4.420 nan 0.000 0.216 160 P C 1.564 178.862 177.300 -0.003 0.000 1.150 160 P CA 1.334 64.439 63.100 0.008 0.000 0.837 160 P CB -0.127 31.594 31.700 0.036 0.000 0.786 161 V N 0.134 120.047 119.914 -0.001 0.000 2.346 161 V HA -0.152 3.968 4.120 -0.001 0.000 0.244 161 V C 2.542 178.607 176.094 -0.049 0.000 1.037 161 V CA 1.904 64.208 62.300 0.007 0.000 1.029 161 V CB -1.761 30.110 31.823 0.079 0.000 0.663 161 V HN 0.074 nan 8.190 nan 0.000 0.454 162 A N -0.672 122.101 122.820 -0.078 0.000 1.927 162 A HA -0.370 3.950 4.320 -0.001 0.000 0.220 162 A C 2.250 179.789 177.584 -0.076 0.000 1.185 162 A CA 2.497 54.457 52.037 -0.129 0.000 0.639 162 A CB -0.641 18.279 19.000 -0.133 0.000 0.820 162 A HN 0.593 nan 8.150 nan 0.000 0.451 163 Q N -0.555 119.221 119.800 -0.039 0.000 2.084 163 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 163 Q C 2.067 178.063 176.000 -0.008 0.000 0.978 163 Q CA 1.984 57.785 55.803 -0.003 0.000 0.844 163 Q CB -0.168 28.569 28.738 -0.003 0.000 0.898 163 Q HN 0.494 nan 8.270 nan 0.000 0.426 164 V N 0.908 120.800 119.914 -0.036 0.000 2.453 164 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 164 V C 2.275 178.334 176.094 -0.059 0.000 1.048 164 V CA 1.178 63.445 62.300 -0.055 0.000 1.049 164 V CB -0.443 31.330 31.823 -0.084 0.000 0.672 164 V HN 0.334 nan 8.190 nan 0.000 0.457 165 L N -0.644 120.535 121.223 -0.073 0.000 1.988 165 L HA -0.175 4.164 4.340 -0.001 0.000 0.207 165 L C 2.639 179.482 176.870 -0.044 0.000 1.071 165 L CA 2.113 56.900 54.840 -0.087 0.000 0.744 165 L CB -0.836 41.069 42.059 -0.257 0.000 0.893 165 L HN 0.394 nan 8.230 nan 0.000 0.433 166 H N 0.813 119.794 119.070 -0.149 0.000 2.253 166 H HA -0.169 4.386 4.556 -0.001 0.000 0.296 166 H C 2.067 177.363 175.328 -0.053 0.000 1.074 166 H CA 2.135 58.122 56.048 -0.102 0.000 1.263 166 H CB -0.206 29.496 29.762 -0.101 0.000 1.363 166 H HN 0.176 nan 8.280 nan 0.000 0.489 167 N N -0.554 118.081 118.700 -0.108 0.000 2.322 167 N HA -0.131 4.609 4.740 -0.001 0.000 0.189 167 N C 1.587 177.027 175.510 -0.117 0.000 1.012 167 N CA 1.621 54.585 53.050 -0.144 0.000 0.880 167 N CB -0.400 38.052 38.487 -0.057 0.000 0.967 167 N HN 0.477 nan 8.380 nan 0.000 0.439 168 T N -0.555 113.950 114.554 -0.081 0.000 2.898 168 T HA 0.034 4.383 4.350 -0.001 0.000 0.241 168 T C 1.914 176.590 174.700 -0.039 0.000 1.024 168 T CA 1.291 63.360 62.100 -0.053 0.000 1.174 168 T CB -0.057 68.791 68.868 -0.034 0.000 0.873 168 T HN 0.189 nan 8.240 nan 0.000 0.422 169 V N -1.603 118.308 119.914 -0.006 0.000 3.661 169 V HA 0.638 4.757 4.120 -0.001 0.000 0.271 169 V C 0.864 176.989 176.094 0.051 0.000 1.315 169 V CA 0.165 62.491 62.300 0.044 0.000 1.072 169 V CB -0.683 31.218 31.823 0.130 0.000 0.830 169 V HN 0.648 nan 8.190 nan 0.000 0.443 170 G N 1.176 109.975 108.800 -0.003 0.000 3.153 170 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 170 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 170 G C -0.776 174.271 174.900 0.246 0.000 0.995 170 G CA -0.168 44.960 45.100 0.046 0.000 0.783 170 G HN 0.575 nan 8.290 nan 0.000 0.551 171 I N 2.324 123.140 120.570 0.409 0.000 2.297 171 I HA 0.223 4.392 4.170 -0.001 0.000 0.291 171 I C 1.437 177.653 176.117 0.165 0.000 1.033 171 I CA -0.441 60.972 61.300 0.188 0.000 1.253 171 I CB 1.476 39.426 38.000 -0.083 0.000 1.396 171 I HN 0.827 nan 8.210 nan 0.000 0.476 172 E N 5.356 125.666 120.200 0.184 0.000 2.046 172 E HA -0.062 4.287 4.350 -0.001 0.000 0.190 172 E C 0.721 177.377 176.600 0.092 0.000 0.982 172 E CA 1.062 57.537 56.400 0.125 0.000 0.800 172 E CB 0.374 30.144 29.700 0.118 0.000 0.756 172 E HN 0.628 nan 8.360 nan 0.000 0.449 173 K N -0.234 120.239 120.400 0.122 0.000 2.557 173 K HA 0.590 4.909 4.320 -0.001 0.000 0.261 173 K C -0.594 176.102 176.600 0.160 0.000 0.932 173 K CA -0.218 56.131 56.287 0.104 0.000 0.829 173 K CB 1.465 34.020 32.500 0.091 0.000 1.358 173 K HN 0.193 nan 8.250 nan 0.000 0.430 174 G N 0.501 109.380 108.800 0.133 0.000 2.701 174 G HA2 0.679 4.638 3.960 -0.001 0.000 0.300 174 G HA3 0.679 4.638 3.960 -0.001 0.000 0.300 174 G C -1.878 173.129 174.900 0.178 0.000 1.410 174 G CA -0.530 44.673 45.100 0.172 0.000 1.014 174 G HN 0.828 nan 8.290 nan 0.000 0.509 175 F N 3.179 123.168 119.950 0.066 0.000 2.477 175 F HA 0.682 5.209 4.527 0.000 0.000 0.335 175 F C -0.027 175.789 175.800 0.027 0.000 1.130 175 F CA -1.138 56.881 58.000 0.031 0.000 0.948 175 F CB 2.108 41.120 39.000 0.019 0.000 1.154 175 F HN 0.393 nan 8.300 nan 0.000 0.439 176 M N 6.041 125.306 119.600 -0.557 0.000 2.268 176 M HA 0.438 4.917 4.480 -0.001 0.000 0.344 176 M C -1.359 174.723 176.300 -0.364 0.000 1.106 176 M CA -0.066 55.048 55.300 -0.310 0.000 1.010 176 M CB 1.464 33.908 32.600 -0.260 0.000 1.649 176 M HN 0.600 nan 8.290 nan 0.000 0.443 177 T N 2.961 117.466 114.554 -0.082 0.000 2.794 177 T HA 0.312 4.661 4.350 -0.001 0.000 0.280 177 T C -0.358 174.323 174.700 -0.031 0.000 0.987 177 T CA -0.276 61.812 62.100 -0.019 0.000 0.993 177 T CB 1.334 70.245 68.868 0.071 0.000 0.939 177 T HN 0.699 nan 8.240 nan 0.000 0.449 178 T N 4.340 118.888 114.554 -0.009 0.000 2.767 178 T HA 0.510 4.859 4.350 -0.001 0.000 0.284 178 T C -0.118 174.617 174.700 0.058 0.000 0.973 178 T CA -0.886 61.243 62.100 0.047 0.000 0.996 178 T CB -0.010 68.941 68.868 0.139 0.000 0.927 178 T HN 0.355 nan 8.240 nan 0.000 0.456 179 I N 6.083 126.665 120.570 0.021 0.000 2.304 179 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 179 I C 0.335 176.472 176.117 0.032 0.000 1.018 179 I CA -0.568 60.746 61.300 0.023 0.000 1.260 179 I CB 0.464 38.454 38.000 -0.016 0.000 1.390 179 I HN 0.621 nan 8.210 nan 0.000 0.475 180 H N 4.401 123.460 119.070 -0.019 0.000 2.538 180 H HA 0.390 4.945 4.556 -0.001 0.000 0.353 180 H C -0.444 174.856 175.328 -0.047 0.000 1.109 180 H CA -0.321 55.702 56.048 -0.041 0.000 1.192 180 H CB 2.151 31.905 29.762 -0.014 0.000 1.555 180 H HN 0.527 nan 8.280 nan 0.000 0.518 181 S N 3.265 118.989 115.700 0.041 0.000 2.563 181 S HA -0.015 4.454 4.470 -0.001 0.000 0.284 181 S C -0.323 174.375 174.600 0.163 0.000 1.331 181 S CA -0.231 57.963 58.200 -0.011 0.000 1.047 181 S CB -0.174 62.924 63.200 -0.171 0.000 0.859 181 S HN 0.447 nan 8.310 nan 0.000 0.514 182 Y N 0.792 121.164 120.300 0.119 0.000 2.550 182 Y HA 0.461 5.011 4.550 -0.001 0.000 0.343 182 Y C 0.702 176.646 175.900 0.074 0.000 1.245 182 Y CA -0.879 57.264 58.100 0.073 0.000 1.462 182 Y CB -0.490 37.995 38.460 0.042 0.000 1.340 182 Y HN 0.579 nan 8.280 nan 0.000 0.604 183 T N -1.468 113.239 114.554 0.256 0.000 2.887 183 T HA 0.542 4.892 4.350 -0.001 0.000 0.292 183 T C 0.837 175.628 174.700 0.151 0.000 1.087 183 T CA -0.572 61.628 62.100 0.167 0.000 1.009 183 T CB 1.385 70.288 68.868 0.059 0.000 1.203 183 T HN 0.920 nan 8.240 nan 0.000 0.518 184 G N 0.122 108.993 108.800 0.118 0.000 2.776 184 G HA2 0.018 3.978 3.960 -0.001 0.000 0.209 184 G HA3 0.018 3.978 3.960 -0.001 0.000 0.209 184 G C 0.869 175.816 174.900 0.078 0.000 1.145 184 G CA 0.474 45.633 45.100 0.097 0.000 0.791 184 G HN 0.914 nan 8.290 nan 0.000 0.530 185 D N -0.423 120.028 120.400 0.085 0.000 2.350 185 D HA -0.012 4.628 4.640 -0.001 0.000 0.213 185 D C 0.775 177.186 176.300 0.186 0.000 1.031 185 D CA 0.055 54.125 54.000 0.117 0.000 0.861 185 D CB 0.072 40.941 40.800 0.115 0.000 0.926 185 D HN 0.323 nan 8.370 nan 0.000 0.520 186 Q N 1.095 120.962 119.800 0.111 0.000 2.214 186 Q HA 0.490 4.830 4.340 -0.001 0.000 0.251 186 Q C -2.306 173.716 176.000 0.036 0.000 0.936 186 Q CA -1.706 54.139 55.803 0.070 0.000 0.894 186 Q CB 1.745 30.499 28.738 0.026 0.000 1.252 186 Q HN 0.134 nan 8.270 nan 0.000 0.448 187 P HA 0.126 nan 4.420 nan 0.000 0.287 187 P C 0.341 177.602 177.300 -0.064 0.000 1.292 187 P CA -0.586 62.511 63.100 -0.005 0.000 0.879 187 P CB 1.077 32.794 31.700 0.028 0.000 1.214 188 V N -1.864 118.010 119.914 -0.066 0.000 2.453 188 V HA 0.075 4.194 4.120 -0.001 0.000 0.247 188 V C 0.869 176.925 176.094 -0.063 0.000 1.048 188 V CA 1.190 63.435 62.300 -0.091 0.000 1.049 188 V CB -1.114 30.668 31.823 -0.070 0.000 0.672 188 V HN 0.233 nan 8.190 nan 0.000 0.457 189 L N 0.027 121.229 121.223 -0.035 0.000 2.350 189 L HA 0.538 4.878 4.340 -0.001 0.000 0.260 189 L C -0.888 175.976 176.870 -0.010 0.000 1.015 189 L CA -0.984 53.843 54.840 -0.022 0.000 0.821 189 L CB 1.873 43.922 42.059 -0.015 0.000 1.370 189 L HN 0.008 nan 8.230 nan 0.000 0.416 190 D N 1.547 121.942 120.400 -0.007 0.000 2.520 190 D HA 0.134 4.773 4.640 -0.001 0.000 0.243 190 D C -0.080 176.225 176.300 0.008 0.000 1.160 190 D CA 0.859 54.859 54.000 -0.001 0.000 0.877 190 D CB 1.034 41.832 40.800 -0.003 0.000 1.150 190 D HN 0.407 nan 8.370 nan 0.000 0.494 191 T N 1.366 115.934 114.554 0.023 0.000 2.840 191 T HA 0.256 4.606 4.350 -0.001 0.000 0.317 191 T C -0.618 174.117 174.700 0.058 0.000 1.401 191 T CA -0.853 61.266 62.100 0.031 0.000 1.028 191 T CB 1.205 70.089 68.868 0.027 0.000 1.317 191 T HN 0.252 nan 8.240 nan 0.000 0.495 192 M N 4.358 123.984 119.600 0.043 0.000 2.274 192 M HA 0.163 4.643 4.480 -0.001 0.000 0.377 192 M C -0.700 175.654 176.300 0.090 0.000 1.428 192 M CA 0.897 56.226 55.300 0.047 0.000 0.907 192 M CB -0.710 31.899 32.600 0.015 0.000 1.974 192 M HN 0.664 nan 8.290 nan 0.000 0.479 193 H N 3.387 122.450 119.070 -0.011 0.000 3.046 193 H HA 0.457 5.012 4.556 -0.001 0.000 0.361 193 H C 0.373 175.695 175.328 -0.010 0.000 1.235 193 H CA 0.292 56.336 56.048 -0.008 0.000 1.146 193 H CB 0.982 30.742 29.762 -0.003 0.000 1.859 193 H HN 0.658 nan 8.280 nan 0.000 0.548 194 R N 1.581 122.142 120.500 0.101 0.000 2.189 194 R HA -0.061 4.278 4.340 -0.001 0.000 0.223 194 R C 0.156 176.579 176.300 0.204 0.000 1.092 194 R CA 1.780 57.954 56.100 0.123 0.000 0.989 194 R CB -0.428 29.894 30.300 0.036 0.000 0.876 194 R HN 0.564 nan 8.270 nan 0.000 0.457 195 D N -1.315 119.316 120.400 0.385 0.000 2.502 195 D HA 0.319 4.958 4.640 -0.001 0.000 0.249 195 D C 0.592 176.867 176.300 -0.043 0.000 1.092 195 D CA -0.832 53.234 54.000 0.110 0.000 0.839 195 D CB 1.574 42.417 40.800 0.072 0.000 1.264 195 D HN -0.084 nan 8.370 nan 0.000 0.511 196 L N 3.495 124.654 121.223 -0.107 0.000 2.275 196 L HA -0.073 4.267 4.340 -0.001 0.000 0.215 196 L C 1.388 178.122 176.870 -0.227 0.000 1.119 196 L CA 1.276 56.000 54.840 -0.193 0.000 0.790 196 L CB -0.722 41.173 42.059 -0.274 0.000 0.919 196 L HN 0.559 nan 8.230 nan 0.000 0.443 197 Y N -0.784 119.463 120.300 -0.088 0.000 2.201 197 Y HA -0.038 4.512 4.550 -0.001 0.000 0.292 197 Y C 2.503 178.312 175.900 -0.150 0.000 1.119 197 Y CA 0.818 58.865 58.100 -0.089 0.000 1.127 197 Y CB -0.406 38.014 38.460 -0.067 0.000 1.019 197 Y HN -0.069 nan 8.280 nan 0.000 0.514 198 R N 0.113 120.555 120.500 -0.097 0.000 2.357 198 R HA 0.010 4.349 4.340 -0.001 0.000 0.202 198 R C 1.840 177.870 176.300 -0.450 0.000 1.047 198 R CA 0.572 56.473 56.100 -0.331 0.000 1.034 198 R CB -0.224 29.737 30.300 -0.566 0.000 0.875 198 R HN 0.297 nan 8.270 nan 0.000 0.473 199 A N 0.420 123.077 122.820 -0.271 0.000 2.132 199 A HA 0.060 4.379 4.320 -0.001 0.000 0.213 199 A C 0.524 178.090 177.584 -0.029 0.000 1.154 199 A CA 0.274 52.265 52.037 -0.076 0.000 0.753 199 A CB 0.202 19.201 19.000 -0.003 0.000 0.826 199 A HN -0.010 nan 8.150 nan 0.000 0.469 200 R N 0.182 120.659 120.500 -0.038 0.000 2.490 200 R HA 0.477 4.816 4.340 -0.001 0.000 0.278 200 R C 0.259 176.548 176.300 -0.018 0.000 1.069 200 R CA -0.021 56.071 56.100 -0.014 0.000 1.080 200 R CB -0.055 30.250 30.300 0.008 0.000 1.030 200 R HN 0.223 nan 8.270 nan 0.000 0.491 201 A N 1.934 124.743 122.820 -0.018 0.000 2.553 201 A HA 0.190 4.510 4.320 -0.001 0.000 0.258 201 A C 1.307 178.860 177.584 -0.050 0.000 1.069 201 A CA 0.732 52.747 52.037 -0.035 0.000 0.767 201 A CB -0.140 18.843 19.000 -0.028 0.000 0.997 201 A HN 0.824 nan 8.150 nan 0.000 0.512 202 A N 2.849 125.608 122.820 -0.102 0.000 2.066 202 A HA 0.275 4.595 4.320 -0.001 0.000 0.218 202 A C 1.856 179.362 177.584 -0.130 0.000 1.157 202 A CA 1.584 53.544 52.037 -0.128 0.000 0.670 202 A CB -0.150 18.716 19.000 -0.223 0.000 0.804 202 A HN 1.720 nan 8.150 nan 0.000 0.453 203 A N -1.208 121.516 122.820 -0.160 0.000 2.460 203 A HA 0.577 4.896 4.320 -0.001 0.000 0.258 203 A C 1.288 178.884 177.584 0.019 0.000 1.300 203 A CA -0.075 51.938 52.037 -0.040 0.000 0.913 203 A CB -0.172 18.785 19.000 -0.071 0.000 1.031 203 A HN 0.384 nan 8.150 nan 0.000 0.512 204 L N -1.209 120.018 121.223 0.007 0.000 2.701 204 L HA 0.262 4.602 4.340 -0.001 0.000 0.238 204 L C -0.004 176.882 176.870 0.027 0.000 1.106 204 L CA 0.337 55.186 54.840 0.014 0.000 0.898 204 L CB 0.581 42.640 42.059 -0.000 0.000 1.188 204 L HN 0.248 nan 8.230 nan 0.000 0.508 205 S N -0.388 115.334 115.700 0.038 0.000 2.579 205 S HA 0.541 5.010 4.470 -0.001 0.000 0.272 205 S C -0.561 174.070 174.600 0.051 0.000 1.141 205 S CA -0.668 57.556 58.200 0.040 0.000 0.843 205 S CB 2.317 65.539 63.200 0.037 0.000 1.122 205 S HN -0.019 nan 8.310 nan 0.000 0.468 206 M N 2.168 121.793 119.600 0.043 0.000 2.162 206 M HA 0.436 4.915 4.480 -0.001 0.000 0.356 206 M C -0.876 175.441 176.300 0.028 0.000 1.303 206 M CA 0.468 55.790 55.300 0.038 0.000 1.116 206 M CB -0.072 32.545 32.600 0.028 0.000 1.632 206 M HN 0.407 nan 8.290 nan 0.000 0.469 207 I N 5.833 126.413 120.570 0.018 0.000 2.448 207 I HA 0.350 4.519 4.170 -0.001 0.000 0.281 207 I C -2.176 173.884 176.117 -0.094 0.000 1.027 207 I CA -2.107 59.193 61.300 -0.001 0.000 1.111 207 I CB 1.570 39.588 38.000 0.031 0.000 1.236 207 I HN 0.382 nan 8.210 nan 0.000 0.452 208 P HA 0.176 nan 4.420 nan 0.000 0.271 208 P C -0.335 176.643 177.300 -0.537 0.000 1.218 208 P CA 0.059 62.952 63.100 -0.346 0.000 0.780 208 P CB 1.486 32.937 31.700 -0.414 0.000 0.901 209 T N 0.099 114.455 114.554 -0.330 0.000 2.802 209 T HA 0.433 4.783 4.350 -0.001 0.000 0.311 209 T C -0.957 173.667 174.700 -0.126 0.000 1.405 209 T CA -0.510 61.447 62.100 -0.237 0.000 1.016 209 T CB 0.675 69.468 68.868 -0.126 0.000 1.352 209 T HN 0.400 nan 8.240 nan 0.000 0.498 210 S N 1.319 116.984 115.700 -0.059 0.000 2.562 210 S HA 0.662 5.132 4.470 -0.001 0.000 0.275 210 S C -0.074 174.504 174.600 -0.037 0.000 1.281 210 S CA -0.532 57.650 58.200 -0.031 0.000 1.045 210 S CB 1.411 64.616 63.200 0.007 0.000 0.962 210 S HN 0.788 nan 8.310 nan 0.000 0.503 211 T N 0.892 115.421 114.554 -0.042 0.000 2.861 211 T HA 0.595 4.944 4.350 -0.001 0.000 0.287 211 T C 0.863 175.536 174.700 -0.046 0.000 1.003 211 T CA -0.281 61.793 62.100 -0.044 0.000 0.977 211 T CB 1.029 69.870 68.868 -0.045 0.000 0.996 211 T HN 0.871 nan 8.240 nan 0.000 0.448 212 G N 2.032 110.810 108.800 -0.036 0.000 3.262 212 G HA2 0.393 4.352 3.960 -0.001 0.000 0.228 212 G HA3 0.393 4.352 3.960 -0.001 0.000 0.228 212 G C 1.317 176.188 174.900 -0.049 0.000 1.197 212 G CA 0.456 45.534 45.100 -0.037 0.000 0.819 212 G HN 0.896 nan 8.290 nan 0.000 0.531 213 A N 1.186 123.970 122.820 -0.060 0.000 1.873 213 A HA 0.281 4.600 4.320 -0.001 0.000 0.215 213 A C 2.797 180.329 177.584 -0.087 0.000 1.186 213 A CA 1.916 53.914 52.037 -0.066 0.000 0.616 213 A CB -0.738 18.222 19.000 -0.068 0.000 0.823 213 A HN 0.706 nan 8.150 nan 0.000 0.442 214 A N -0.024 122.726 122.820 -0.118 0.000 1.903 214 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 214 A C 2.139 179.665 177.584 -0.096 0.000 1.191 214 A CA 2.405 54.363 52.037 -0.132 0.000 0.638 214 A CB -0.536 18.352 19.000 -0.186 0.000 0.823 214 A HN 0.570 nan 8.150 nan 0.000 0.451 215 K N -0.689 119.665 120.400 -0.076 0.000 2.148 215 K HA 0.015 4.334 4.320 -0.001 0.000 0.204 215 K C 2.068 178.635 176.600 -0.056 0.000 1.050 215 K CA 1.096 57.349 56.287 -0.057 0.000 0.942 215 K CB -0.286 32.189 32.500 -0.041 0.000 0.724 215 K HN 0.396 nan 8.250 nan 0.000 0.446 216 A N 0.320 123.107 122.820 -0.054 0.000 1.929 216 A HA -0.056 4.264 4.320 -0.001 0.000 0.216 216 A C 2.141 179.692 177.584 -0.056 0.000 1.176 216 A CA 1.156 53.165 52.037 -0.047 0.000 0.628 216 A CB -0.435 18.544 19.000 -0.034 0.000 0.816 216 A HN 0.145 nan 8.150 nan 0.000 0.444 217 V N 0.034 119.909 119.914 -0.067 0.000 2.392 217 V HA -0.201 3.918 4.120 -0.001 0.000 0.249 217 V C 2.705 178.748 176.094 -0.086 0.000 1.059 217 V CA 1.933 64.188 62.300 -0.076 0.000 1.051 217 V CB -1.217 30.551 31.823 -0.092 0.000 0.658 217 V HN 0.618 nan 8.190 nan 0.000 0.455 218 G N -1.206 107.543 108.800 -0.086 0.000 2.471 218 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.219 218 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.219 218 G C 1.549 176.399 174.900 -0.083 0.000 1.125 218 G CA 0.478 45.524 45.100 -0.089 0.000 0.775 218 G HN 0.472 nan 8.290 nan 0.000 0.548 219 L N 0.165 121.343 121.223 -0.076 0.000 2.253 219 L HA 0.095 4.434 4.340 -0.001 0.000 0.205 219 L C 2.888 179.699 176.870 -0.099 0.000 1.078 219 L CA 0.588 55.379 54.840 -0.081 0.000 0.805 219 L CB 0.133 42.151 42.059 -0.070 0.000 0.963 219 L HN 0.199 nan 8.230 nan 0.000 0.459 220 V N -1.358 118.504 119.914 -0.086 0.000 2.535 220 V HA -0.020 4.100 4.120 -0.001 0.000 0.246 220 V C 0.978 177.022 176.094 -0.084 0.000 1.045 220 V CA 0.637 62.885 62.300 -0.086 0.000 1.058 220 V CB -0.087 31.707 31.823 -0.048 0.000 0.689 220 V HN 0.142 nan 8.190 nan 0.000 0.461 221 L N 1.810 122.987 121.223 -0.076 0.000 2.314 221 L HA 0.396 4.735 4.340 -0.001 0.000 0.275 221 L C -1.618 175.196 176.870 -0.094 0.000 1.068 221 L CA -1.479 53.317 54.840 -0.074 0.000 0.894 221 L CB 1.430 43.443 42.059 -0.076 0.000 1.275 221 L HN 0.177 nan 8.230 nan 0.000 0.432 222 P HA -0.154 nan 4.420 nan 0.000 0.218 222 P C 1.223 178.477 177.300 -0.076 0.000 1.149 222 P CA 0.607 63.654 63.100 -0.090 0.000 0.817 222 P CB 0.432 32.073 31.700 -0.098 0.000 0.785 223 E N -0.191 119.969 120.200 -0.065 0.000 2.267 223 E HA -0.119 4.231 4.350 -0.001 0.000 0.197 223 E C 1.063 177.582 176.600 -0.135 0.000 0.998 223 E CA 0.918 57.285 56.400 -0.055 0.000 0.830 223 E CB -0.898 28.816 29.700 0.024 0.000 0.751 223 E HN 0.228 nan 8.360 nan 0.000 0.491 224 L N 0.336 121.453 121.223 -0.177 0.000 2.928 224 L HA 0.237 4.576 4.340 -0.001 0.000 0.246 224 L C 0.210 177.011 176.870 -0.115 0.000 1.239 224 L CA -0.600 54.125 54.840 -0.191 0.000 1.035 224 L CB 0.067 41.975 42.059 -0.250 0.000 1.360 224 L HN -0.138 nan 8.230 nan 0.000 0.529 225 K N 1.724 122.073 120.400 -0.086 0.000 2.405 225 K HA 0.092 4.412 4.320 -0.001 0.000 0.273 225 K C 1.311 177.883 176.600 -0.048 0.000 1.116 225 K CA 1.090 57.340 56.287 -0.062 0.000 1.155 225 K CB -0.181 32.289 32.500 -0.050 0.000 0.858 225 K HN 0.338 nan 8.250 nan 0.000 0.477 226 G N 3.859 112.633 108.800 -0.043 0.000 2.187 226 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.261 226 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.261 226 G C 0.432 175.320 174.900 -0.019 0.000 1.000 226 G CA 0.556 45.641 45.100 -0.026 0.000 0.718 226 G HN 0.591 nan 8.290 nan 0.000 0.519 227 L N -1.117 120.084 121.223 -0.036 0.000 2.607 227 L HA 0.399 4.738 4.340 -0.001 0.000 0.228 227 L C 1.025 177.887 176.870 -0.014 0.000 1.123 227 L CA 0.423 55.248 54.840 -0.025 0.000 0.890 227 L CB -0.034 41.992 42.059 -0.054 0.000 1.103 227 L HN 0.211 nan 8.230 nan 0.000 0.468 228 L N -0.892 120.312 121.223 -0.031 0.000 2.370 228 L HA 0.569 4.908 4.340 -0.001 0.000 0.266 228 L C -1.029 175.816 176.870 -0.042 0.000 1.002 228 L CA -0.558 54.257 54.840 -0.041 0.000 0.818 228 L CB 2.258 44.263 42.059 -0.090 0.000 1.325 228 L HN -0.214 nan 8.230 nan 0.000 0.418 229 D N -0.091 120.264 120.400 -0.074 0.000 2.552 229 D HA 0.822 5.462 4.640 -0.001 0.000 0.239 229 D C -0.937 174.980 176.300 -0.640 0.000 1.139 229 D CA -0.118 53.795 54.000 -0.145 0.000 0.914 229 D CB 2.915 43.804 40.800 0.149 0.000 1.461 229 D HN 0.693 nan 8.370 nan 0.000 0.462 230 G N -0.757 107.671 108.800 -0.619 0.000 2.601 230 G HA2 0.616 4.576 3.960 -0.001 0.000 0.291 230 G HA3 0.616 4.576 3.960 -0.001 0.000 0.291 230 G C -1.222 173.462 174.900 -0.360 0.000 1.456 230 G CA -0.154 44.480 45.100 -0.778 0.000 0.804 230 G HN 0.759 nan 8.290 nan 0.000 0.499 231 V N -2.734 117.027 119.914 -0.255 0.000 3.203 231 V HA 0.958 5.077 4.120 -0.001 0.000 0.305 231 V C -0.402 175.661 176.094 -0.051 0.000 1.361 231 V CA -0.628 61.631 62.300 -0.068 0.000 1.066 231 V CB 1.218 33.074 31.823 0.055 0.000 1.085 231 V HN 1.414 nan 8.190 nan 0.000 0.456 232 S N -0.296 115.381 115.700 -0.039 0.000 2.568 232 S HA 0.861 5.331 4.470 -0.001 0.000 0.293 232 S C -1.123 173.458 174.600 -0.032 0.000 1.089 232 S CA -0.704 57.487 58.200 -0.015 0.000 0.945 232 S CB 1.312 64.501 63.200 -0.019 0.000 1.077 232 S HN 0.753 nan 8.310 nan 0.000 0.485 233 I N 4.166 124.737 120.570 0.002 0.000 2.439 233 I HA 0.460 4.630 4.170 -0.001 0.000 0.285 233 I C -0.308 175.831 176.117 0.036 0.000 1.021 233 I CA -0.917 60.378 61.300 -0.008 0.000 1.091 233 I CB 1.537 39.536 38.000 -0.001 0.000 1.242 233 I HN 0.419 nan 8.210 nan 0.000 0.439 234 R N 5.356 125.874 120.500 0.029 0.000 2.390 234 R HA 0.592 4.931 4.340 -0.001 0.000 0.291 234 R C -0.394 175.959 176.300 0.088 0.000 1.070 234 R CA -0.485 55.661 56.100 0.077 0.000 1.014 234 R CB 1.287 31.628 30.300 0.068 0.000 1.007 234 R HN 0.528 nan 8.270 nan 0.000 0.466 235 V N -0.348 119.633 119.914 0.113 0.000 3.102 235 V HA 0.572 4.692 4.120 -0.001 0.000 0.312 235 V C -2.470 173.722 176.094 0.163 0.000 1.135 235 V CA -2.678 59.686 62.300 0.107 0.000 1.022 235 V CB 2.450 34.315 31.823 0.070 0.000 1.056 235 V HN 0.442 nan 8.190 nan 0.000 0.436 236 P HA 0.237 nan 4.420 nan 0.000 0.232 236 P C -0.240 177.158 177.300 0.163 0.000 1.738 236 P CA 0.425 63.684 63.100 0.265 0.000 0.948 236 P CB -0.718 31.085 31.700 0.172 0.000 1.943 237 T N -2.868 111.663 114.554 -0.040 0.000 2.907 237 T HA 0.524 4.874 4.350 -0.001 0.000 0.292 237 T C -2.492 171.751 174.700 -0.762 0.000 1.043 237 T CA -2.296 59.666 62.100 -0.229 0.000 1.003 237 T CB 2.612 71.399 68.868 -0.135 0.000 1.084 237 T HN -0.162 nan 8.240 nan 0.000 0.483 238 P HA 0.262 nan 4.420 nan 0.000 0.259 238 P C -0.283 176.790 177.300 -0.377 0.000 1.233 238 P CA 0.181 62.841 63.100 -0.733 0.000 0.827 238 P CB 0.212 31.750 31.700 -0.270 0.000 1.154 239 N N -0.973 117.567 118.700 -0.266 0.000 2.710 239 N HA 0.368 5.108 4.740 -0.001 0.000 0.257 239 N C -2.016 173.409 175.510 -0.143 0.000 1.140 239 N CA -0.320 52.631 53.050 -0.166 0.000 0.953 239 N CB 1.320 39.734 38.487 -0.121 0.000 1.664 239 N HN -0.292 nan 8.380 nan 0.000 0.497 240 V N 0.875 120.689 119.914 -0.166 0.000 3.090 240 V HA -0.058 4.062 4.120 -0.001 0.000 0.448 240 V C -0.619 175.304 176.094 -0.285 0.000 0.682 240 V CA -0.159 62.035 62.300 -0.178 0.000 1.983 240 V CB -1.060 30.736 31.823 -0.044 0.000 2.463 240 V HN 0.790 nan 8.190 nan 0.000 0.491 241 S N 2.343 117.700 115.700 -0.571 0.000 2.810 241 S HA 0.979 5.448 4.470 -0.001 0.000 0.315 241 S C -0.449 173.886 174.600 -0.441 0.000 1.138 241 S CA -0.270 57.520 58.200 -0.684 0.000 0.889 241 S CB 2.520 64.905 63.200 -1.359 0.000 1.236 241 S HN 1.779 nan 8.310 nan 0.000 0.548 242 V N 0.577 120.371 119.914 -0.200 0.000 3.147 242 V HA 0.587 4.707 4.120 -0.001 0.000 0.299 242 V C -1.861 174.260 176.094 0.045 0.000 1.302 242 V CA -0.531 61.715 62.300 -0.089 0.000 1.015 242 V CB 2.074 33.529 31.823 -0.613 0.000 1.086 242 V HN 0.643 nan 8.190 nan 0.000 0.437 243 V N 4.379 124.268 119.914 -0.043 0.000 2.370 243 V HA 0.517 4.636 4.120 -0.001 0.000 0.283 243 V C -0.653 175.336 176.094 -0.175 0.000 1.023 243 V CA -0.304 61.942 62.300 -0.091 0.000 0.857 243 V CB 1.591 33.341 31.823 -0.121 0.000 0.985 243 V HN 0.883 nan 8.190 nan 0.000 0.443 244 D N 4.867 125.192 120.400 -0.125 0.000 2.441 244 D HA 0.375 5.015 4.640 -0.001 0.000 0.231 244 D C -1.105 175.176 176.300 -0.032 0.000 1.073 244 D CA -0.358 53.576 54.000 -0.110 0.000 0.850 244 D CB 1.671 42.411 40.800 -0.101 0.000 1.062 244 D HN 0.334 nan 8.370 nan 0.000 0.524 245 L N 3.562 124.787 121.223 0.003 0.000 2.313 245 L HA 0.542 4.881 4.340 -0.001 0.000 0.283 245 L C -0.763 176.213 176.870 0.178 0.000 1.013 245 L CA -0.150 54.745 54.840 0.092 0.000 0.816 245 L CB 1.849 43.971 42.059 0.105 0.000 1.236 245 L HN 0.208 nan 8.230 nan 0.000 0.419 246 T N 6.176 120.849 114.554 0.200 0.000 2.807 246 T HA 0.721 5.071 4.350 -0.001 0.000 0.279 246 T C -0.863 173.997 174.700 0.267 0.000 0.993 246 T CA -0.135 62.060 62.100 0.159 0.000 0.970 246 T CB 0.721 69.649 68.868 0.099 0.000 0.950 246 T HN 0.454 nan 8.240 nan 0.000 0.441 247 F N -0.878 119.103 119.950 0.052 0.000 2.654 247 F HA 0.689 5.216 4.527 -0.001 0.000 0.308 247 F C -0.625 175.201 175.800 0.043 0.000 1.108 247 F CA -1.121 56.910 58.000 0.052 0.000 0.957 247 F CB 0.792 39.820 39.000 0.046 0.000 1.309 247 F HN 0.291 nan 8.300 nan 0.000 0.446 248 T N 2.747 117.402 114.554 0.168 0.000 2.749 248 T HA 0.623 4.972 4.350 -0.001 0.000 0.295 248 T C 0.132 174.972 174.700 0.234 0.000 0.936 248 T CA -0.081 62.065 62.100 0.076 0.000 1.060 248 T CB 0.777 69.687 68.868 0.070 0.000 0.904 248 T HN 0.887 nan 8.240 nan 0.000 0.500 249 A N 3.496 126.383 122.820 0.112 0.000 2.331 249 A HA 0.346 4.666 4.320 -0.001 0.000 0.283 249 A C 1.380 179.046 177.584 0.137 0.000 1.142 249 A CA -0.644 51.537 52.037 0.240 0.000 0.812 249 A CB 0.431 19.544 19.000 0.189 0.000 1.074 249 A HN 0.877 nan 8.150 nan 0.000 0.497 250 K N 0.822 121.308 120.400 0.143 0.000 2.209 250 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 250 K C 1.126 177.757 176.600 0.052 0.000 1.048 250 K CA 1.612 57.949 56.287 0.084 0.000 0.940 250 K CB -0.244 32.299 32.500 0.071 0.000 0.729 250 K HN 0.773 nan 8.250 nan 0.000 0.451 251 R N 1.237 121.769 120.500 0.053 0.000 2.637 251 R HA 0.228 4.567 4.340 -0.001 0.000 0.291 251 R C -0.505 175.811 176.300 0.028 0.000 0.963 251 R CA -0.552 55.567 56.100 0.031 0.000 0.901 251 R CB 1.209 31.522 30.300 0.022 0.000 1.160 251 R HN 0.018 nan 8.270 nan 0.000 0.457 252 S N 1.115 116.824 115.700 0.015 0.000 2.555 252 S HA 0.256 4.726 4.470 -0.001 0.000 0.293 252 S C 0.237 174.842 174.600 0.009 0.000 1.248 252 S CA 0.853 59.057 58.200 0.007 0.000 1.096 252 S CB -0.114 63.088 63.200 0.002 0.000 0.881 252 S HN 0.860 nan 8.310 nan 0.000 0.498 253 T N 2.745 117.303 114.554 0.007 0.000 2.831 253 T HA 0.805 5.154 4.350 -0.001 0.000 0.287 253 T C -0.470 174.233 174.700 0.006 0.000 1.070 253 T CA -0.302 61.806 62.100 0.013 0.000 1.010 253 T CB 1.613 70.502 68.868 0.035 0.000 1.264 253 T HN 0.735 nan 8.240 nan 0.000 0.532 254 T N -0.725 113.837 114.554 0.014 0.000 2.887 254 T HA 0.553 4.902 4.350 -0.001 0.000 0.292 254 T C 1.508 176.225 174.700 0.029 0.000 1.087 254 T CA -0.840 61.268 62.100 0.014 0.000 1.009 254 T CB 0.796 69.670 68.868 0.011 0.000 1.203 254 T HN 0.468 nan 8.240 nan 0.000 0.518 255 I N 0.660 121.250 120.570 0.032 0.000 2.099 255 I HA -0.180 3.990 4.170 -0.001 0.000 0.239 255 I C 2.553 178.702 176.117 0.053 0.000 1.066 255 I CA 1.624 62.958 61.300 0.056 0.000 1.324 255 I CB -0.500 37.532 38.000 0.052 0.000 1.037 255 I HN 0.697 nan 8.210 nan 0.000 0.401 256 E N 0.795 121.013 120.200 0.030 0.000 2.097 256 E HA -0.291 4.058 4.350 -0.001 0.000 0.196 256 E C 1.938 178.536 176.600 -0.003 0.000 1.000 256 E CA 1.556 57.963 56.400 0.012 0.000 0.804 256 E CB -0.368 29.335 29.700 0.005 0.000 0.740 256 E HN 0.531 nan 8.360 nan 0.000 0.454 257 E N 0.445 120.646 120.200 0.002 0.000 2.058 257 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 257 E C 2.027 178.621 176.600 -0.010 0.000 0.997 257 E CA 1.249 57.646 56.400 -0.005 0.000 0.801 257 E CB -0.192 29.511 29.700 0.005 0.000 0.746 257 E HN 0.250 nan 8.360 nan 0.000 0.450 258 I N 1.462 122.045 120.570 0.022 0.000 2.127 258 I HA -0.340 3.830 4.170 -0.001 0.000 0.241 258 I C 2.133 178.208 176.117 -0.069 0.000 1.075 258 I CA 1.367 62.684 61.300 0.029 0.000 1.334 258 I CB -0.425 37.658 38.000 0.138 0.000 1.040 258 I HN 0.204 nan 8.210 nan 0.000 0.405 259 N N 0.249 118.936 118.700 -0.022 0.000 2.166 259 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 259 N C 1.801 177.193 175.510 -0.198 0.000 1.019 259 N CA 1.830 54.821 53.050 -0.098 0.000 0.856 259 N CB -0.917 37.592 38.487 0.037 0.000 0.993 259 N HN 0.363 nan 8.380 nan 0.000 0.426 260 T N 1.335 115.809 114.554 -0.133 0.000 2.684 260 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 260 T C 2.056 176.672 174.700 -0.140 0.000 1.036 260 T CA 1.627 63.647 62.100 -0.134 0.000 1.148 260 T CB -0.460 68.359 68.868 -0.080 0.000 0.863 260 T HN 0.376 nan 8.240 nan 0.000 0.436 261 A N 1.574 124.317 122.820 -0.128 0.000 1.940 261 A HA -0.069 4.250 4.320 -0.001 0.000 0.219 261 A C 2.267 179.751 177.584 -0.166 0.000 1.176 261 A CA 1.190 53.154 52.037 -0.122 0.000 0.631 261 A CB -0.675 18.265 19.000 -0.099 0.000 0.814 261 A HN 0.424 nan 8.150 nan 0.000 0.446 262 I N -0.800 119.603 120.570 -0.279 0.000 2.179 262 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 262 I C 2.536 178.554 176.117 -0.164 0.000 1.088 262 I CA 1.459 62.559 61.300 -0.333 0.000 1.357 262 I CB -1.372 36.169 38.000 -0.766 0.000 1.051 262 I HN 0.213 nan 8.210 nan 0.000 0.409 263 R N 1.001 121.363 120.500 -0.231 0.000 2.133 263 R HA -0.174 4.165 4.340 -0.001 0.000 0.245 263 R C 2.422 178.725 176.300 0.005 0.000 1.137 263 R CA 2.287 58.288 56.100 -0.164 0.000 0.947 263 R CB -1.448 28.682 30.300 -0.283 0.000 0.865 263 R HN 0.358 nan 8.270 nan 0.000 0.437 264 T N 0.244 114.773 114.554 -0.042 0.000 2.622 264 T HA -0.174 4.176 4.350 -0.001 0.000 0.266 264 T C 1.849 176.554 174.700 0.008 0.000 1.047 264 T CA 1.711 63.803 62.100 -0.012 0.000 1.159 264 T CB -0.651 68.199 68.868 -0.031 0.000 0.863 264 T HN 0.425 nan 8.240 nan 0.000 0.422 265 A N 1.561 124.374 122.820 -0.012 0.000 1.948 265 A HA -0.009 4.311 4.320 -0.001 0.000 0.220 265 A C 2.630 180.242 177.584 0.045 0.000 1.177 265 A CA 2.181 54.221 52.037 0.004 0.000 0.636 265 A CB -1.203 17.787 19.000 -0.018 0.000 0.815 265 A HN 0.547 nan 8.150 nan 0.000 0.449 266 A N -0.839 122.028 122.820 0.079 0.000 1.877 266 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 266 A C 2.125 179.778 177.584 0.115 0.000 1.186 266 A CA 1.767 53.881 52.037 0.128 0.000 0.620 266 A CB -0.564 18.577 19.000 0.234 0.000 0.822 266 A HN 0.658 nan 8.150 nan 0.000 0.443 267 Q N -0.764 119.106 119.800 0.115 0.000 2.245 267 Q HA 0.112 4.451 4.340 -0.001 0.000 0.201 267 Q C 1.798 177.836 176.000 0.062 0.000 0.955 267 Q CA 0.742 56.600 55.803 0.093 0.000 0.870 267 Q CB -0.108 28.689 28.738 0.098 0.000 0.945 267 Q HN 0.655 nan 8.270 nan 0.000 0.461 268 G N 0.351 109.181 108.800 0.049 0.000 3.226 268 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.190 268 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.190 268 G C 1.143 176.062 174.900 0.030 0.000 1.988 268 G CA 0.386 45.505 45.100 0.032 0.000 0.859 268 G HN 0.315 nan 8.290 nan 0.000 0.631 269 S N -0.359 115.352 115.700 0.018 0.000 2.453 269 S HA 0.109 4.579 4.470 -0.001 0.000 0.231 269 S C 1.875 176.488 174.600 0.021 0.000 1.005 269 S CA 0.706 58.912 58.200 0.010 0.000 0.949 269 S CB -0.147 63.047 63.200 -0.009 0.000 0.774 269 S HN 0.176 nan 8.310 nan 0.000 0.510 270 L N 0.995 122.240 121.223 0.037 0.000 2.741 270 L HA 0.331 4.671 4.340 -0.001 0.000 0.237 270 L C 1.090 178.017 176.870 0.095 0.000 1.178 270 L CA -0.252 54.623 54.840 0.058 0.000 0.973 270 L CB -0.471 41.621 42.059 0.056 0.000 1.255 270 L HN 0.313 nan 8.230 nan 0.000 0.498 271 K N 0.650 121.103 120.400 0.089 0.000 2.504 271 K HA 0.315 4.635 4.320 -0.001 0.000 0.278 271 K C 1.335 178.010 176.600 0.125 0.000 1.025 271 K CA 0.623 56.976 56.287 0.111 0.000 1.093 271 K CB -0.712 31.837 32.500 0.083 0.000 0.873 271 K HN 0.519 nan 8.250 nan 0.000 0.483 272 G N 1.195 110.105 108.800 0.183 0.000 2.225 272 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.254 272 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.254 272 G C 1.018 175.960 174.900 0.070 0.000 0.988 272 G CA 0.746 45.888 45.100 0.069 0.000 0.625 272 G HN 0.801 nan 8.290 nan 0.000 0.527 273 I N -0.511 120.176 120.570 0.196 0.000 3.194 273 I HA 0.466 4.635 4.170 -0.001 0.000 0.271 273 I C 0.815 177.099 176.117 0.278 0.000 1.150 273 I CA 0.398 61.817 61.300 0.198 0.000 1.440 273 I CB 0.288 38.377 38.000 0.149 0.000 1.276 273 I HN 0.246 nan 8.210 nan 0.000 0.457 274 L N 0.444 121.811 121.223 0.240 0.000 2.322 274 L HA 0.574 4.913 4.340 -0.001 0.000 0.281 274 L C -1.085 175.868 176.870 0.139 0.000 1.014 274 L CA -0.062 54.891 54.840 0.188 0.000 0.815 274 L CB 1.134 43.268 42.059 0.124 0.000 1.247 274 L HN -0.043 nan 8.230 nan 0.000 0.421 275 D N 1.934 122.339 120.400 0.009 0.000 2.533 275 D HA 0.458 5.097 4.640 -0.001 0.000 0.247 275 D C -1.455 174.900 176.300 0.091 0.000 1.056 275 D CA 0.005 53.919 54.000 -0.143 0.000 1.054 275 D CB 1.791 42.197 40.800 -0.656 0.000 1.400 275 D HN 0.452 nan 8.370 nan 0.000 0.533 276 Y N -1.986 118.351 120.300 0.060 0.000 2.633 276 Y HA 0.719 5.269 4.550 -0.001 0.000 0.339 276 Y C -0.694 175.287 175.900 0.136 0.000 1.045 276 Y CA -0.895 57.305 58.100 0.166 0.000 1.098 276 Y CB 1.647 40.200 38.460 0.154 0.000 1.296 276 Y HN 0.170 nan 8.280 nan 0.000 0.494 277 T N 0.175 114.958 114.554 0.382 0.000 2.952 277 T HA 0.288 4.637 4.350 -0.001 0.000 0.305 277 T C -0.869 173.961 174.700 0.218 0.000 1.064 277 T CA -0.588 61.648 62.100 0.226 0.000 1.008 277 T CB 1.219 70.158 68.868 0.119 0.000 1.078 277 T HN 0.837 nan 8.240 nan 0.000 0.459 278 D N 2.641 123.163 120.400 0.204 0.000 2.369 278 D HA 0.173 4.812 4.640 -0.001 0.000 0.211 278 D C 0.389 176.730 176.300 0.067 0.000 1.077 278 D CA 0.207 54.292 54.000 0.141 0.000 0.842 278 D CB 0.864 41.762 40.800 0.162 0.000 0.947 278 D HN 0.618 nan 8.370 nan 0.000 0.509 279 E N 0.755 120.967 120.200 0.019 0.000 2.250 279 E HA 0.233 4.582 4.350 -0.001 0.000 0.265 279 E C 0.039 176.653 176.600 0.023 0.000 1.033 279 E CA -0.534 55.873 56.400 0.011 0.000 0.888 279 E CB 1.454 31.145 29.700 -0.015 0.000 1.151 279 E HN -0.219 nan 8.360 nan 0.000 0.412 280 K N 2.284 122.727 120.400 0.072 0.000 2.187 280 K HA 0.228 4.547 4.320 -0.001 0.000 0.242 280 K C -0.529 176.152 176.600 0.135 0.000 1.179 280 K CA 0.011 56.390 56.287 0.154 0.000 1.097 280 K CB -0.222 32.349 32.500 0.119 0.000 1.634 280 K HN 0.197 nan 8.250 nan 0.000 0.335 281 L N 1.321 122.668 121.223 0.206 0.000 2.332 281 L HA 0.564 4.903 4.340 -0.001 0.000 0.269 281 L C 0.293 177.283 176.870 0.200 0.000 1.016 281 L CA -1.219 53.665 54.840 0.073 0.000 0.809 281 L CB 1.395 43.362 42.059 -0.154 0.000 1.280 281 L HN 0.115 nan 8.230 nan 0.000 0.447 282 V N -2.615 117.285 119.914 -0.023 0.000 3.164 282 V HA 0.450 4.570 4.120 -0.001 0.000 0.313 282 V C 0.879 176.800 176.094 -0.289 0.000 1.188 282 V CA 0.062 62.339 62.300 -0.039 0.000 1.058 282 V CB 1.454 33.273 31.823 -0.007 0.000 1.110 282 V HN 0.893 nan 8.190 nan 0.000 0.453 283 S N 0.184 115.682 115.700 -0.337 0.000 2.370 283 S HA -0.234 4.236 4.470 -0.001 0.000 0.226 283 S C 1.916 176.411 174.600 -0.174 0.000 1.033 283 S CA 1.749 59.696 58.200 -0.422 0.000 1.011 283 S CB -1.517 61.630 63.200 -0.088 0.000 0.852 283 S HN 1.805 nan 8.310 nan 0.000 0.457 284 C N 1.320 120.528 119.300 -0.153 0.000 2.437 284 C HA 0.107 4.566 4.460 -0.001 0.000 0.283 284 C C 1.798 176.665 174.990 -0.204 0.000 1.424 284 C CA 0.165 59.101 59.018 -0.138 0.000 1.782 284 C CB -1.425 26.247 27.740 -0.114 0.000 1.833 284 C HN 0.440 nan 8.230 nan 0.000 0.532 285 D N 0.526 120.712 120.400 -0.357 0.000 2.371 285 D HA 0.006 4.646 4.640 -0.001 0.000 0.221 285 D C 0.915 176.790 176.300 -0.708 0.000 0.986 285 D CA 1.024 54.688 54.000 -0.561 0.000 0.899 285 D CB -0.272 40.069 40.800 -0.765 0.000 0.902 285 D HN 0.642 nan 8.370 nan 0.000 0.530 286 F N -0.096 119.715 119.950 -0.232 0.000 2.661 286 F HA 0.174 4.701 4.527 -0.001 0.000 0.306 286 F C 0.714 176.490 175.800 -0.039 0.000 1.094 286 F CA -0.918 57.000 58.000 -0.136 0.000 1.254 286 F CB -0.224 38.661 39.000 -0.191 0.000 1.040 286 F HN -0.312 nan 8.300 nan 0.000 0.562 287 N N 0.639 119.371 118.700 0.053 0.000 2.452 287 N HA 0.006 4.746 4.740 -0.001 0.000 0.266 287 N C 0.441 176.020 175.510 0.115 0.000 1.209 287 N CA 0.918 54.006 53.050 0.062 0.000 0.929 287 N CB -0.076 38.393 38.487 -0.030 0.000 1.063 287 N HN 0.330 nan 8.380 nan 0.000 0.472 288 H N 0.583 119.653 119.070 -0.001 0.000 3.270 288 H HA -0.205 4.351 4.556 -0.001 0.000 0.215 288 H C -0.601 174.688 175.328 -0.064 0.000 1.133 288 H CA 0.760 56.631 56.048 -0.294 0.000 1.150 288 H CB -1.491 28.031 29.762 -0.399 0.000 1.166 288 H HN 0.587 nan 8.280 nan 0.000 0.315 289 N N 1.174 120.010 118.700 0.228 0.000 2.458 289 N HA 0.065 4.805 4.740 -0.001 0.000 0.270 289 N C -1.538 174.269 175.510 0.495 0.000 1.102 289 N CA -0.874 52.388 53.050 0.353 0.000 0.967 289 N CB 1.232 39.946 38.487 0.378 0.000 1.078 289 N HN 0.212 nan 8.380 nan 0.000 0.471 290 P HA -0.006 nan 4.420 nan 0.000 0.236 290 P C -0.409 176.882 177.300 -0.014 0.000 1.177 290 P CA 0.518 63.699 63.100 0.135 0.000 0.773 290 P CB 0.145 31.829 31.700 -0.026 0.000 0.878 291 H N -0.455 118.708 119.070 0.155 0.000 2.790 291 H HA 0.148 4.704 4.556 -0.001 0.000 0.358 291 H C 1.714 177.135 175.328 0.156 0.000 1.103 291 H CA 0.552 56.683 56.048 0.138 0.000 1.426 291 H CB 0.471 30.328 29.762 0.159 0.000 1.424 291 H HN -0.117 nan 8.280 nan 0.000 0.599 292 S N 1.151 116.995 115.700 0.241 0.000 2.428 292 S HA 0.138 4.607 4.470 -0.001 0.000 0.230 292 S C 0.538 175.257 174.600 0.197 0.000 1.014 292 S CA 0.854 59.170 58.200 0.193 0.000 0.957 292 S CB 0.308 63.589 63.200 0.135 0.000 0.784 292 S HN 0.765 nan 8.310 nan 0.000 0.499 293 A N 0.649 123.605 122.820 0.227 0.000 2.488 293 A HA 0.688 5.007 4.320 -0.001 0.000 0.295 293 A C -1.561 176.153 177.584 0.217 0.000 1.045 293 A CA -0.665 51.487 52.037 0.193 0.000 0.703 293 A CB 0.880 19.954 19.000 0.123 0.000 1.271 293 A HN 0.151 nan 8.150 nan 0.000 0.400 294 I N 2.064 122.763 120.570 0.214 0.000 2.410 294 I HA 0.388 4.558 4.170 -0.001 0.000 0.286 294 I C -0.569 175.697 176.117 0.248 0.000 1.009 294 I CA -0.205 61.217 61.300 0.203 0.000 1.111 294 I CB 1.431 39.550 38.000 0.198 0.000 1.262 294 I HN 0.598 nan 8.210 nan 0.000 0.443 295 F N 5.532 125.571 119.950 0.148 0.000 2.427 295 F HA 0.299 4.826 4.527 -0.001 0.000 0.352 295 F C 0.394 176.335 175.800 0.235 0.000 1.100 295 F CA -0.075 58.019 58.000 0.156 0.000 1.191 295 F CB 0.423 39.513 39.000 0.150 0.000 1.128 295 F HN 0.488 nan 8.300 nan 0.000 0.533 296 H N 6.037 124.945 119.070 -0.270 0.000 2.685 296 H HA 0.270 4.826 4.556 -0.000 0.000 0.286 296 H C 0.774 176.045 175.328 -0.095 0.000 1.102 296 H CA -0.550 55.488 56.048 -0.018 0.000 1.254 296 H CB 0.245 30.000 29.762 -0.010 0.000 1.397 296 H HN 0.655 nan 8.280 nan 0.000 0.473 297 N N 3.007 121.856 118.700 0.249 0.000 2.006 297 N HA -0.202 4.538 4.740 -0.001 0.000 0.196 297 N C 1.394 177.046 175.510 0.237 0.000 1.057 297 N CA 1.320 54.551 53.050 0.302 0.000 0.853 297 N CB -0.412 38.233 38.487 0.263 0.000 1.051 297 N HN 0.734 nan 8.380 nan 0.000 0.423 298 D N 0.430 120.987 120.400 0.261 0.000 3.305 298 D HA -0.206 4.434 4.640 -0.001 0.000 0.191 298 D C 1.095 177.493 176.300 0.162 0.000 1.175 298 D CA 1.354 55.498 54.000 0.240 0.000 0.927 298 D CB 0.012 41.034 40.800 0.371 0.000 0.871 298 D HN 0.267 nan 8.370 nan 0.000 0.498 299 Q N -1.032 118.849 119.800 0.136 0.000 2.282 299 Q HA 0.120 4.460 4.340 -0.001 0.000 0.206 299 Q C 0.004 175.974 176.000 -0.050 0.000 0.878 299 Q CA 0.141 55.926 55.803 -0.030 0.000 0.944 299 Q CB 0.659 29.271 28.738 -0.209 0.000 1.100 299 Q HN 0.202 nan 8.270 nan 0.000 0.509 300 T N 2.504 117.064 114.554 0.010 0.000 2.870 300 T HA 0.210 4.559 4.350 -0.001 0.000 0.300 300 T C 0.199 174.920 174.700 0.035 0.000 0.989 300 T CA 0.196 62.327 62.100 0.051 0.000 1.139 300 T CB 0.694 69.673 68.868 0.184 0.000 0.920 300 T HN -0.143 nan 8.240 nan 0.000 0.537 301 K N 2.213 122.617 120.400 0.007 0.000 2.422 301 K HA 0.648 4.967 4.320 -0.001 0.000 0.251 301 K C -1.353 175.222 176.600 -0.041 0.000 0.933 301 K CA -0.788 55.491 56.287 -0.013 0.000 0.798 301 K CB 2.668 35.151 32.500 -0.028 0.000 1.238 301 K HN 0.343 nan 8.250 nan 0.000 0.428 302 V N 3.026 122.915 119.914 -0.041 0.000 2.524 302 V HA 0.453 4.573 4.120 -0.001 0.000 0.297 302 V C -0.055 176.005 176.094 -0.057 0.000 1.035 302 V CA -0.904 61.354 62.300 -0.070 0.000 0.867 302 V CB 1.561 33.350 31.823 -0.057 0.000 1.004 302 V HN 0.626 nan 8.190 nan 0.000 0.426 303 I N 3.093 123.621 120.570 -0.070 0.000 2.428 303 I HA 0.315 4.485 4.170 -0.001 0.000 0.289 303 I C 0.939 177.029 176.117 -0.046 0.000 1.019 303 I CA -0.103 61.166 61.300 -0.051 0.000 1.351 303 I CB 0.747 38.716 38.000 -0.052 0.000 1.412 303 I HN 0.812 nan 8.210 nan 0.000 0.513 304 D N 5.358 125.739 120.400 -0.032 0.000 2.733 304 D HA -0.241 4.398 4.640 -0.001 0.000 0.228 304 D C 1.287 177.571 176.300 -0.027 0.000 1.182 304 D CA 1.345 55.330 54.000 -0.025 0.000 0.620 304 D CB -0.767 40.020 40.800 -0.022 0.000 1.027 304 D HN 1.041 nan 8.370 nan 0.000 0.415 305 G N -1.798 106.984 108.800 -0.030 0.000 2.238 305 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.270 305 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.270 305 G C 0.988 175.866 174.900 -0.037 0.000 0.977 305 G CA 1.762 46.845 45.100 -0.028 0.000 0.639 305 G HN 1.101 nan 8.290 nan 0.000 0.544 306 Q N -1.585 118.185 119.800 -0.050 0.000 2.511 306 Q HA 0.734 5.073 4.340 -0.001 0.000 0.236 306 Q C 1.369 177.295 176.000 -0.123 0.000 0.893 306 Q CA 1.041 56.809 55.803 -0.059 0.000 0.947 306 Q CB 0.334 29.053 28.738 -0.031 0.000 1.110 306 Q HN 1.113 nan 8.270 nan 0.000 0.591 307 L N 2.107 123.251 121.223 -0.133 0.000 2.260 307 L HA 0.515 4.855 4.340 -0.001 0.000 0.289 307 L C -0.851 175.852 176.870 -0.277 0.000 1.057 307 L CA -0.719 54.008 54.840 -0.189 0.000 0.811 307 L CB 1.110 43.102 42.059 -0.113 0.000 1.184 307 L HN 0.506 nan 8.230 nan 0.000 0.429 308 C N 4.573 123.554 119.300 -0.530 0.000 2.454 308 C HA 0.814 5.274 4.460 -0.001 0.000 0.336 308 C C -0.175 174.584 174.990 -0.384 0.000 1.189 308 C CA -1.060 57.605 59.018 -0.588 0.000 1.877 308 C CB 1.588 28.684 27.740 -1.073 0.000 2.348 308 C HN 0.788 nan 8.230 nan 0.000 0.508 309 R N 1.113 121.522 120.500 -0.152 0.000 2.533 309 R HA 0.728 5.067 4.340 -0.001 0.000 0.288 309 R C -1.394 174.923 176.300 0.028 0.000 1.039 309 R CA -0.088 55.997 56.100 -0.026 0.000 0.909 309 R CB 1.913 32.185 30.300 -0.046 0.000 1.195 309 R HN 0.939 nan 8.270 nan 0.000 0.438 310 V N 1.377 121.325 119.914 0.056 0.000 3.040 310 V HA 0.752 4.871 4.120 -0.001 0.000 0.312 310 V C -1.445 174.521 176.094 -0.213 0.000 1.115 310 V CA -1.122 61.142 62.300 -0.059 0.000 0.998 310 V CB 2.269 34.173 31.823 0.134 0.000 1.042 310 V HN 0.626 nan 8.190 nan 0.000 0.433 311 L N 2.822 123.783 121.223 -0.438 0.000 2.381 311 L HA 0.863 5.202 4.340 -0.001 0.000 0.274 311 L C -1.087 175.424 176.870 -0.599 0.000 0.988 311 L CA -0.211 54.335 54.840 -0.489 0.000 0.824 311 L CB 1.956 43.701 42.059 -0.523 0.000 1.263 311 L HN 0.697 nan 8.230 nan 0.000 0.410 312 V N 4.239 123.843 119.914 -0.516 0.000 2.447 312 V HA 0.348 4.467 4.120 -0.001 0.000 0.292 312 V C -0.715 175.216 176.094 -0.271 0.000 1.021 312 V CA -0.691 61.415 62.300 -0.323 0.000 0.850 312 V CB 1.044 32.812 31.823 -0.093 0.000 1.005 312 V HN 0.734 nan 8.190 nan 0.000 0.426 313 W N 4.343 125.562 121.300 -0.136 0.000 2.161 313 W HA 0.632 5.292 4.660 -0.001 0.000 0.344 313 W C -0.146 176.439 176.519 0.109 0.000 1.262 313 W CA -0.085 57.141 57.345 -0.198 0.000 1.270 313 W CB 0.652 29.594 29.460 -0.864 0.000 1.126 313 W HN 0.714 nan 8.180 nan 0.000 0.598 314 Y N -1.015 119.383 120.300 0.162 0.000 2.409 314 Y HA 0.158 4.707 4.550 -0.001 0.000 0.321 314 Y C -1.154 174.833 175.900 0.144 0.000 1.209 314 Y CA -1.574 56.611 58.100 0.143 0.000 1.086 314 Y CB 0.559 39.077 38.460 0.096 0.000 1.320 314 Y HN 0.280 nan 8.280 nan 0.000 0.440 315 D N 4.316 124.852 120.400 0.227 0.000 2.402 315 D HA 0.014 4.653 4.640 -0.001 0.000 0.235 315 D C 0.724 177.139 176.300 0.190 0.000 1.226 315 D CA 0.142 54.243 54.000 0.168 0.000 0.918 315 D CB 0.532 41.511 40.800 0.298 0.000 1.043 315 D HN 0.826 nan 8.370 nan 0.000 0.506 316 N N 3.034 121.736 118.700 0.004 0.000 2.348 316 N HA -0.207 4.532 4.740 -0.001 0.000 0.185 316 N C 0.890 176.511 175.510 0.184 0.000 1.019 316 N CA 0.982 54.091 53.050 0.099 0.000 0.880 316 N CB 0.131 38.563 38.487 -0.091 0.000 0.965 316 N HN 0.549 nan 8.380 nan 0.000 0.437 317 E N -0.428 119.907 120.200 0.224 0.000 2.079 317 E HA 0.020 4.370 4.350 -0.001 0.000 0.191 317 E C 1.585 178.380 176.600 0.326 0.000 0.961 317 E CA 0.091 56.664 56.400 0.290 0.000 0.823 317 E CB -0.131 29.784 29.700 0.358 0.000 0.789 317 E HN 0.369 nan 8.360 nan 0.000 0.459 318 W N 1.169 122.522 121.300 0.089 0.000 2.453 318 W HA -0.015 4.644 4.660 -0.001 0.000 0.289 318 W C 1.868 178.386 176.519 -0.001 0.000 1.215 318 W CA 1.360 58.676 57.345 -0.048 0.000 1.297 318 W CB 0.071 29.435 29.460 -0.160 0.000 1.113 318 W HN 0.115 nan 8.180 nan 0.000 0.551 319 G N 0.515 109.413 108.800 0.163 0.000 2.433 319 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.216 319 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.216 319 G C 1.311 176.232 174.900 0.035 0.000 1.186 319 G CA 0.979 46.130 45.100 0.083 0.000 0.779 319 G HN 0.253 nan 8.290 nan 0.000 0.543 320 F N 2.121 122.073 119.950 0.004 0.000 2.095 320 F HA -0.117 4.409 4.527 -0.000 0.000 0.298 320 F C 2.985 178.726 175.800 -0.098 0.000 1.104 320 F CA 1.930 59.923 58.000 -0.012 0.000 1.232 320 F CB -0.294 38.739 39.000 0.055 0.000 0.987 320 F HN 0.152 nan 8.300 nan 0.000 0.475 321 S N 0.277 115.961 115.700 -0.027 0.000 2.399 321 S HA -0.187 4.283 4.470 -0.001 0.000 0.231 321 S C 1.775 176.141 174.600 -0.390 0.000 1.022 321 S CA 1.225 59.308 58.200 -0.196 0.000 0.983 321 S CB -0.508 62.597 63.200 -0.158 0.000 0.803 321 S HN 0.501 nan 8.310 nan 0.000 0.480 322 N N 0.805 119.212 118.700 -0.488 0.000 2.216 322 N HA -0.003 4.737 4.740 -0.001 0.000 0.183 322 N C 1.744 176.999 175.510 -0.426 0.000 1.017 322 N CA 0.630 53.380 53.050 -0.500 0.000 0.861 322 N CB -0.031 38.117 38.487 -0.565 0.000 0.986 322 N HN 0.264 nan 8.380 nan 0.000 0.428 323 R N 0.982 121.244 120.500 -0.397 0.000 2.075 323 R HA 0.061 4.400 4.340 -0.001 0.000 0.232 323 R C 2.095 178.121 176.300 -0.457 0.000 1.126 323 R CA 0.596 56.450 56.100 -0.411 0.000 0.963 323 R CB -0.710 29.404 30.300 -0.309 0.000 0.858 323 R HN 0.277 nan 8.270 nan 0.000 0.435 324 M N 0.177 119.464 119.600 -0.520 0.000 2.255 324 M HA -0.204 4.276 4.480 -0.001 0.000 0.259 324 M C 2.289 178.412 176.300 -0.295 0.000 1.071 324 M CA 1.221 56.274 55.300 -0.412 0.000 1.074 324 M CB -0.987 31.390 32.600 -0.371 0.000 1.384 324 M HN 0.167 nan 8.290 nan 0.000 0.415 325 C N 0.117 119.223 119.300 -0.323 0.000 2.505 325 C HA -0.082 4.378 4.460 -0.001 0.000 0.279 325 C C 2.284 177.078 174.990 -0.327 0.000 1.316 325 C CA 0.421 59.272 59.018 -0.279 0.000 1.720 325 C CB -0.764 26.808 27.740 -0.279 0.000 2.050 325 C HN 0.526 nan 8.230 nan 0.000 0.493 326 D N 0.781 120.882 120.400 -0.497 0.000 2.144 326 D HA -0.089 4.551 4.640 -0.001 0.000 0.200 326 D C 2.110 178.054 176.300 -0.594 0.000 0.978 326 D CA 1.475 55.007 54.000 -0.781 0.000 0.833 326 D CB -0.691 39.195 40.800 -1.524 0.000 0.961 326 D HN 0.421 nan 8.370 nan 0.000 0.470 327 T N 1.211 115.532 114.554 -0.389 0.000 2.708 327 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 327 T C 2.127 176.813 174.700 -0.024 0.000 1.037 327 T CA 1.564 63.594 62.100 -0.117 0.000 1.146 327 T CB -0.357 68.442 68.868 -0.116 0.000 0.865 327 T HN 0.196 nan 8.240 nan 0.000 0.435 328 A N 0.978 123.759 122.820 -0.065 0.000 1.948 328 A HA -0.112 4.208 4.320 -0.001 0.000 0.220 328 A C 2.574 180.171 177.584 0.023 0.000 1.177 328 A CA 1.708 53.751 52.037 0.010 0.000 0.636 328 A CB -1.061 17.903 19.000 -0.060 0.000 0.815 328 A HN 0.380 nan 8.150 nan 0.000 0.449 329 V N -0.526 119.362 119.914 -0.045 0.000 2.283 329 V HA -0.157 3.962 4.120 -0.001 0.000 0.243 329 V C 3.052 179.173 176.094 0.046 0.000 1.039 329 V CA 1.794 64.076 62.300 -0.030 0.000 1.016 329 V CB -1.320 30.451 31.823 -0.087 0.000 0.650 329 V HN 0.607 nan 8.190 nan 0.000 0.449 330 A N -0.320 122.548 122.820 0.081 0.000 1.940 330 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 330 A C 2.165 179.894 177.584 0.241 0.000 1.176 330 A CA 1.899 54.038 52.037 0.170 0.000 0.631 330 A CB -0.726 18.418 19.000 0.239 0.000 0.814 330 A HN 0.452 nan 8.150 nan 0.000 0.446 331 F N 1.036 121.013 119.950 0.045 0.000 2.069 331 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 331 F C 2.630 178.440 175.800 0.017 0.000 1.113 331 F CA 0.758 58.781 58.000 0.040 0.000 1.214 331 F CB -1.082 37.932 39.000 0.024 0.000 0.978 331 F HN 0.276 nan 8.300 nan 0.000 0.474 332 A N -0.336 122.525 122.820 0.068 0.000 2.139 332 A HA -0.230 4.090 4.320 -0.001 0.000 0.221 332 A C 2.192 179.755 177.584 -0.036 0.000 1.159 332 A CA 1.761 53.758 52.037 -0.068 0.000 0.662 332 A CB -0.712 18.257 19.000 -0.051 0.000 0.796 332 A HN 0.505 nan 8.150 nan 0.000 0.463 333 K N -1.031 119.387 120.400 0.030 0.000 2.262 333 K HA -0.031 4.289 4.320 -0.001 0.000 0.200 333 K C 1.911 178.525 176.600 0.024 0.000 1.049 333 K CA 1.218 57.521 56.287 0.027 0.000 0.979 333 K CB -0.089 32.441 32.500 0.051 0.000 0.773 333 K HN 0.620 nan 8.250 nan 0.000 0.474 334 T N -0.727 113.860 114.554 0.055 0.000 3.163 334 T HA 0.098 4.448 4.350 -0.001 0.000 0.260 334 T C 0.932 175.616 174.700 -0.027 0.000 1.156 334 T CA 0.104 62.228 62.100 0.039 0.000 1.072 334 T CB -0.314 68.628 68.868 0.123 0.000 0.937 334 T HN -0.054 nan 8.240 nan 0.000 0.528 335 I N 0.000 120.529 120.570 -0.068 0.000 2.984 335 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 335 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 335 I CB 0.000 37.920 38.000 -0.133 0.000 1.214 335 I HN 0.000 nan 8.210 nan 0.000 0.494