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 1rqr_1_A DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFXSDL GTTDDSVAQC KGLXYSICPD VTVVDVCHSX TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREXVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGXSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.301 176.300 0.002 0.000 0.893 8 R CA 0.000 56.103 56.100 0.006 0.000 0.921 8 R CB 0.000 30.309 30.300 0.014 0.000 0.687 9 P HA 0.292 nan 4.420 nan 0.000 0.271 9 P C -0.419 176.861 177.300 -0.032 0.000 1.218 9 P CA -0.148 62.933 63.100 -0.032 0.000 0.780 9 P CB 1.161 32.832 31.700 -0.049 0.000 0.901 10 I N 2.026 122.567 120.570 -0.048 0.000 2.569 10 I HA 0.391 4.561 4.170 -0.000 0.000 0.296 10 I C 0.024 176.041 176.117 -0.166 0.000 1.028 10 I CA -0.963 60.305 61.300 -0.054 0.000 1.082 10 I CB 1.861 39.890 38.000 0.048 0.000 1.264 10 I HN 0.180 nan 8.210 nan 0.000 0.429 11 I N 5.104 125.566 120.570 -0.180 0.000 2.418 11 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 11 I C -0.066 175.941 176.117 -0.184 0.000 1.008 11 I CA -0.510 60.644 61.300 -0.244 0.000 1.104 11 I CB 1.831 39.685 38.000 -0.244 0.000 1.264 11 I HN 0.553 nan 8.210 nan 0.000 0.438 12 A N 6.590 129.238 122.820 -0.288 0.000 2.274 12 A HA 0.696 5.016 4.320 -0.000 0.000 0.309 12 A C -0.992 176.669 177.584 0.128 0.000 1.226 12 A CA -0.159 51.805 52.037 -0.121 0.000 0.853 12 A CB 0.600 19.371 19.000 -0.382 0.000 1.146 12 A HN 0.553 nan 8.150 nan 0.000 0.518 16 D N 0.100 120.528 120.400 0.047 0.000 2.559 16 D HA 0.271 4.911 4.640 -0.000 0.000 0.234 16 D C 1.021 177.296 176.300 -0.042 0.000 1.226 16 D CA -0.382 53.606 54.000 -0.020 0.000 0.830 16 D CB -0.406 40.342 40.800 -0.086 0.000 1.028 16 D HN 0.463 nan 8.370 nan 0.000 0.492 17 L N 0.003 121.223 121.223 -0.005 0.000 2.418 17 L HA 0.285 4.625 4.340 -0.000 0.000 0.218 17 L C 1.322 178.148 176.870 -0.072 0.000 1.125 17 L CA 0.600 55.413 54.840 -0.045 0.000 0.835 17 L CB -0.435 41.607 42.059 -0.028 0.000 0.953 17 L HN 0.372 nan 8.230 nan 0.000 0.454 18 G N 0.278 109.050 108.800 -0.046 0.000 2.756 18 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.678 18 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.678 18 G C 0.232 175.098 174.900 -0.058 0.000 1.349 18 G CA -0.179 44.893 45.100 -0.045 0.000 0.847 18 G HN 0.163 nan 8.290 nan 0.000 0.548 19 T N -3.517 111.012 114.554 -0.042 0.000 3.252 19 T HA 0.451 4.801 4.350 -0.000 0.000 0.286 19 T C 1.598 176.276 174.700 -0.036 0.000 1.013 19 T CA 1.180 63.255 62.100 -0.042 0.000 0.914 19 T CB 0.229 69.089 68.868 -0.012 0.000 1.131 19 T HN 1.639 nan 8.240 nan 0.000 0.529 20 T N -1.278 113.252 114.554 -0.041 0.000 3.037 20 T HA 0.179 4.529 4.350 -0.000 0.000 0.251 20 T C 0.514 175.198 174.700 -0.028 0.000 1.079 20 T CA 0.300 62.379 62.100 -0.035 0.000 1.067 20 T CB 0.024 68.867 68.868 -0.041 0.000 0.948 20 T HN 0.566 nan 8.240 nan 0.000 0.496 21 D N 1.086 121.469 120.400 -0.028 0.000 2.758 21 D HA 0.154 4.794 4.640 -0.000 0.000 0.262 21 D C -0.220 176.078 176.300 -0.004 0.000 1.113 21 D CA -0.534 53.457 54.000 -0.015 0.000 1.114 21 D CB 0.396 41.186 40.800 -0.017 0.000 1.363 21 D HN 0.096 nan 8.370 nan 0.000 0.617 22 D N -0.799 119.612 120.400 0.017 0.000 2.325 22 D HA 0.027 4.667 4.640 -0.000 0.000 0.234 22 D C 0.617 176.965 176.300 0.080 0.000 1.122 22 D CA -0.109 53.915 54.000 0.040 0.000 0.850 22 D CB 0.050 40.877 40.800 0.045 0.000 0.921 22 D HN 0.163 nan 8.370 nan 0.000 0.513 23 S N 0.089 115.838 115.700 0.082 0.000 2.345 23 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 23 S C 2.244 176.994 174.600 0.249 0.000 1.031 23 S CA 0.665 58.990 58.200 0.208 0.000 0.996 23 S CB -0.287 62.968 63.200 0.092 0.000 0.882 23 S HN 0.205 nan 8.310 nan 0.000 0.445 24 V N 2.250 122.215 119.914 0.084 0.000 2.380 24 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 24 V C 2.617 178.799 176.094 0.146 0.000 1.063 24 V CA 1.817 64.152 62.300 0.058 0.000 1.055 24 V CB -1.191 30.460 31.823 -0.286 0.000 0.657 24 V HN 0.564 nan 8.190 nan 0.000 0.455 25 A N -1.340 121.537 122.820 0.096 0.000 2.015 25 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 25 A C 2.163 179.799 177.584 0.088 0.000 1.163 25 A CA 1.582 53.676 52.037 0.095 0.000 0.646 25 A CB -0.378 18.663 19.000 0.067 0.000 0.806 25 A HN 0.616 nan 8.150 nan 0.000 0.448 26 Q N -0.880 118.976 119.800 0.094 0.000 2.050 26 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 26 Q C 2.275 178.263 176.000 -0.020 0.000 0.980 26 Q CA 1.873 57.703 55.803 0.045 0.000 0.840 26 Q CB -0.411 28.372 28.738 0.075 0.000 0.898 26 Q HN 0.779 nan 8.270 nan 0.000 0.424 27 C N 0.584 119.881 119.300 -0.004 0.000 2.429 27 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 27 C C 2.386 177.303 174.990 -0.123 0.000 1.262 27 C CA 0.568 59.529 59.018 -0.095 0.000 1.733 27 C CB -0.668 27.069 27.740 -0.006 0.000 2.010 27 C HN 0.453 nan 8.230 nan 0.000 0.483 28 K N 0.838 121.235 120.400 -0.005 0.000 2.026 28 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 28 K C 2.336 178.994 176.600 0.097 0.000 1.048 28 K CA 1.645 57.943 56.287 0.018 0.000 0.929 28 K CB -0.629 31.982 32.500 0.185 0.000 0.713 28 K HN 0.563 nan 8.250 nan 0.000 0.439 29 G N 1.896 110.764 108.800 0.113 0.000 2.469 29 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 29 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 29 G C 0.888 175.811 174.900 0.039 0.000 1.150 29 G CA 0.713 45.876 45.100 0.106 0.000 0.763 29 G HN 0.053 nan 8.290 nan 0.000 0.561 33 S N 0.638 116.361 115.700 0.038 0.000 2.355 33 S HA -0.062 4.408 4.470 -0.000 0.000 0.222 33 S C 1.835 176.403 174.600 -0.053 0.000 1.031 33 S CA 1.754 59.949 58.200 -0.008 0.000 0.993 33 S CB -0.134 63.047 63.200 -0.031 0.000 0.859 33 S HN 0.330 nan 8.310 nan 0.000 0.453 34 I N -0.325 120.167 120.570 -0.131 0.000 2.500 34 I HA 0.003 4.173 4.170 -0.000 0.000 0.252 34 I C 0.850 176.888 176.117 -0.132 0.000 1.142 34 I CA 0.539 61.719 61.300 -0.199 0.000 1.451 34 I CB 0.225 37.948 38.000 -0.462 0.000 1.093 34 I HN 0.273 nan 8.210 nan 0.000 0.430 35 C N 2.103 121.333 119.300 -0.117 0.000 3.002 35 C HA 0.383 4.843 4.460 -0.000 0.000 0.248 35 C C -1.479 173.499 174.990 -0.020 0.000 1.153 35 C CA -1.507 57.466 59.018 -0.075 0.000 1.502 35 C CB -0.279 27.390 27.740 -0.118 0.000 1.805 35 C HN 0.106 nan 8.230 nan 0.000 0.450 36 P HA -0.055 nan 4.420 nan 0.000 0.221 36 P C 0.709 178.062 177.300 0.088 0.000 1.145 36 P CA 1.490 64.630 63.100 0.067 0.000 0.795 36 P CB 0.171 31.893 31.700 0.037 0.000 0.775 37 D N -1.569 118.862 120.400 0.051 0.000 2.339 37 D HA 0.023 4.663 4.640 -0.000 0.000 0.217 37 D C 0.561 176.896 176.300 0.059 0.000 1.050 37 D CA 0.032 54.063 54.000 0.051 0.000 0.856 37 D CB -0.159 40.655 40.800 0.023 0.000 0.922 37 D HN 0.010 nan 8.370 nan 0.000 0.518 38 V N 0.958 120.896 119.914 0.041 0.000 2.843 38 V HA 0.067 4.187 4.120 -0.000 0.000 0.305 38 V C 0.141 176.269 176.094 0.056 0.000 1.065 38 V CA 0.488 62.772 62.300 -0.025 0.000 1.116 38 V CB 1.285 33.000 31.823 -0.180 0.000 0.968 38 V HN 0.024 nan 8.190 nan 0.000 0.487 39 T N 5.923 120.495 114.554 0.031 0.000 2.758 39 T HA 0.437 4.787 4.350 -0.000 0.000 0.285 39 T C -0.491 174.217 174.700 0.012 0.000 0.981 39 T CA -0.260 61.895 62.100 0.091 0.000 0.965 39 T CB 1.290 70.223 68.868 0.108 0.000 0.927 39 T HN 0.493 nan 8.240 nan 0.000 0.448 40 V N 4.911 124.836 119.914 0.018 0.000 2.348 40 V HA 0.289 4.409 4.120 -0.000 0.000 0.270 40 V C 0.075 176.247 176.094 0.131 0.000 1.037 40 V CA -0.627 61.668 62.300 -0.008 0.000 0.872 40 V CB 1.159 32.926 31.823 -0.093 0.000 1.002 40 V HN 0.684 nan 8.190 nan 0.000 0.464 41 V N 4.733 124.734 119.914 0.145 0.000 2.350 41 V HA 0.306 4.426 4.120 -0.000 0.000 0.276 41 V C 0.124 176.348 176.094 0.216 0.000 1.028 41 V CA -0.837 61.589 62.300 0.210 0.000 0.860 41 V CB 1.373 33.386 31.823 0.317 0.000 0.990 41 V HN 0.757 nan 8.190 nan 0.000 0.453 42 D N 3.603 124.131 120.400 0.212 0.000 2.425 42 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 42 D C 0.746 177.084 176.300 0.063 0.000 1.147 42 D CA 0.069 54.166 54.000 0.163 0.000 0.879 42 D CB 2.293 43.198 40.800 0.174 0.000 1.179 42 D HN 0.243 nan 8.370 nan 0.000 0.456 43 V N 1.712 121.590 119.914 -0.060 0.000 2.450 43 V HA 0.060 4.180 4.120 -0.000 0.000 0.222 43 V C 0.854 176.812 176.094 -0.227 0.000 1.102 43 V CA 0.650 62.904 62.300 -0.076 0.000 1.102 43 V CB -0.091 31.710 31.823 -0.037 0.000 0.715 43 V HN 0.873 nan 8.190 nan 0.000 0.491 44 C N -1.360 117.695 119.300 -0.409 0.000 3.239 44 C HA 0.631 5.091 4.460 -0.000 0.000 0.317 44 C C 0.065 174.685 174.990 -0.616 0.000 1.310 44 C CA -0.602 58.142 59.018 -0.456 0.000 1.371 44 C CB 0.962 28.455 27.740 -0.412 0.000 1.714 44 C HN 0.635 nan 8.230 nan 0.000 0.473 45 H N -0.076 118.904 119.070 -0.149 0.000 2.916 45 H HA 0.337 4.893 4.556 -0.000 0.000 0.262 45 H C 0.477 175.735 175.328 -0.117 0.000 1.178 45 H CA 0.131 56.090 56.048 -0.150 0.000 1.090 45 H CB 0.790 30.453 29.762 -0.164 0.000 1.657 45 H HN 0.692 nan 8.280 nan 0.000 0.601 49 P HA 0.002 nan 4.420 nan 0.000 0.263 49 P C 0.279 177.176 177.300 -0.671 0.000 1.175 49 P CA 0.670 63.216 63.100 -0.923 0.000 0.761 49 P CB 0.086 30.712 31.700 -1.789 0.000 0.794 50 W N -0.237 121.069 121.300 0.009 0.000 1.828 50 W HA -0.162 4.498 4.660 -0.000 0.000 0.253 50 W C 0.003 176.506 176.519 -0.027 0.000 1.019 50 W CA 0.286 57.630 57.345 -0.001 0.000 0.447 50 W CB -2.161 27.298 29.460 -0.001 0.000 2.033 50 W HN 0.366 nan 8.180 nan 0.000 1.268 51 D N 2.077 122.514 120.400 0.061 0.000 2.494 51 D HA 0.328 4.968 4.640 -0.000 0.000 0.217 51 D C 1.450 177.707 176.300 -0.072 0.000 1.153 51 D CA 0.682 54.670 54.000 -0.020 0.000 0.954 51 D CB 0.582 41.343 40.800 -0.066 0.000 1.034 51 D HN 0.009 nan 8.370 nan 0.000 0.518 52 V N 1.443 121.320 119.914 -0.063 0.000 2.759 52 V HA -0.136 3.984 4.120 -0.000 0.000 0.256 52 V C 1.565 177.551 176.094 -0.180 0.000 1.080 52 V CA 1.150 63.420 62.300 -0.049 0.000 1.101 52 V CB -0.394 31.463 31.823 0.057 0.000 0.698 52 V HN 0.139 nan 8.190 nan 0.000 0.477 53 E N 0.750 120.682 120.200 -0.446 0.000 2.152 53 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 53 E C 2.199 178.602 176.600 -0.329 0.000 0.983 53 E CA 1.350 57.362 56.400 -0.645 0.000 0.818 53 E CB -0.232 29.017 29.700 -0.751 0.000 0.758 53 E HN 0.820 nan 8.360 nan 0.000 0.467 54 E N 0.044 120.063 120.200 -0.301 0.000 2.046 54 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 54 E C 2.178 178.436 176.600 -0.570 0.000 0.982 54 E CA 0.998 57.158 56.400 -0.400 0.000 0.800 54 E CB -0.241 29.280 29.700 -0.299 0.000 0.756 54 E HN 0.310 nan 8.360 nan 0.000 0.449 55 G N 1.016 109.643 108.800 -0.289 0.000 2.476 55 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.218 55 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.218 55 G C 1.648 176.495 174.900 -0.089 0.000 1.164 55 G CA 1.255 46.274 45.100 -0.136 0.000 0.768 55 G HN 0.421 nan 8.290 nan 0.000 0.560 56 A N 0.835 123.633 122.820 -0.037 0.000 1.908 56 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 56 A C 2.448 180.050 177.584 0.030 0.000 1.181 56 A CA 1.722 53.796 52.037 0.062 0.000 0.627 56 A CB -0.415 18.719 19.000 0.224 0.000 0.818 56 A HN 0.399 nan 8.150 nan 0.000 0.445 57 R N -1.676 118.777 120.500 -0.078 0.000 2.120 57 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 57 R C 1.624 178.013 176.300 0.149 0.000 1.123 57 R CA 1.503 57.602 56.100 -0.001 0.000 0.975 57 R CB -0.426 29.845 30.300 -0.048 0.000 0.866 57 R HN 0.654 nan 8.270 nan 0.000 0.446 58 Y N 0.386 120.743 120.300 0.095 0.000 2.516 58 Y HA 0.004 4.554 4.550 -0.000 0.000 0.291 58 Y C 1.974 177.921 175.900 0.079 0.000 1.131 58 Y CA 0.126 58.276 58.100 0.082 0.000 1.281 58 Y CB -0.230 38.253 38.460 0.038 0.000 1.013 58 Y HN 0.155 nan 8.280 nan 0.000 0.554 59 I N -5.346 115.353 120.570 0.214 0.000 4.323 59 I HA 0.179 4.348 4.170 -0.000 0.000 0.328 59 I C 1.638 177.832 176.117 0.128 0.000 1.310 59 I CA 0.280 61.670 61.300 0.150 0.000 1.186 59 I CB -0.245 37.881 38.000 0.210 0.000 1.130 59 I HN -0.177 nan 8.210 nan 0.000 0.411 60 V N 2.294 122.294 119.914 0.143 0.000 2.548 60 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 60 V C 1.665 177.919 176.094 0.266 0.000 1.055 60 V CA 2.339 64.734 62.300 0.158 0.000 1.065 60 V CB -0.388 31.511 31.823 0.126 0.000 0.681 60 V HN 0.440 nan 8.190 nan 0.000 0.462 61 D N -0.478 120.071 120.400 0.250 0.000 2.340 61 D HA 0.076 4.716 4.640 -0.000 0.000 0.220 61 D C 1.953 178.499 176.300 0.410 0.000 1.039 61 D CA 0.359 54.554 54.000 0.326 0.000 0.866 61 D CB 0.258 41.270 40.800 0.353 0.000 0.913 61 D HN 0.417 nan 8.370 nan 0.000 0.523 62 L N 0.833 122.202 121.223 0.243 0.000 2.093 62 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 62 L C -0.434 176.628 176.870 0.319 0.000 1.085 62 L CA 1.140 56.156 54.840 0.294 0.000 0.755 62 L CB -1.524 40.434 42.059 -0.169 0.000 0.904 62 L HN -0.012 nan 8.230 nan 0.000 0.435 63 P HA -0.217 nan 4.420 nan 0.000 0.216 63 P C 1.229 178.450 177.300 -0.131 0.000 1.153 63 P CA 1.525 64.435 63.100 -0.318 0.000 0.858 63 P CB -0.136 31.254 31.700 -0.516 0.000 0.789 64 R N -1.662 118.857 120.500 0.031 0.000 2.189 64 R HA -0.028 4.312 4.340 -0.000 0.000 0.223 64 R C 1.690 177.994 176.300 0.008 0.000 1.092 64 R CA 1.262 57.404 56.100 0.070 0.000 0.989 64 R CB -1.447 28.883 30.300 0.049 0.000 0.876 64 R HN 0.160 nan 8.270 nan 0.000 0.457 65 F N 0.389 120.492 119.950 0.255 0.000 2.367 65 F HA 0.183 4.710 4.527 -0.000 0.000 0.298 65 F C 0.667 176.510 175.800 0.071 0.000 1.094 65 F CA 0.250 58.341 58.000 0.150 0.000 1.409 65 F CB -0.100 38.947 39.000 0.078 0.000 1.064 65 F HN -0.162 nan 8.300 nan 0.000 0.528 66 F N 0.313 120.511 119.950 0.413 0.000 2.399 66 F HA 0.410 4.937 4.527 -0.000 0.000 0.328 66 F C -1.932 174.108 175.800 0.399 0.000 1.084 66 F CA -2.891 55.341 58.000 0.386 0.000 1.053 66 F CB 0.250 39.488 39.000 0.396 0.000 1.209 66 F HN -0.383 nan 8.300 nan 0.000 0.502 67 P HA 0.025 nan 4.420 nan 0.000 0.269 67 P C -0.989 176.440 177.300 0.214 0.000 1.215 67 P CA -0.150 63.102 63.100 0.254 0.000 0.780 67 P CB 0.389 32.175 31.700 0.143 0.000 0.898 68 E N 0.729 120.939 120.200 0.016 0.000 2.414 68 E HA 0.269 4.619 4.350 -0.000 0.000 0.263 68 E C 1.177 177.645 176.600 -0.220 0.000 1.000 68 E CA 1.022 57.262 56.400 -0.267 0.000 0.914 68 E CB -0.187 29.390 29.700 -0.204 0.000 0.948 68 E HN 0.769 nan 8.360 nan 0.000 0.444 69 G N 2.744 111.339 108.800 -0.342 0.000 2.238 69 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 69 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 69 G C 0.510 175.318 174.900 -0.153 0.000 0.996 69 G CA -0.016 44.970 45.100 -0.189 0.000 0.632 69 G HN 0.542 nan 8.290 nan 0.000 0.503 70 T N 1.343 115.826 114.554 -0.118 0.000 2.940 70 T HA 0.441 4.791 4.350 -0.000 0.000 0.309 70 T C 0.433 174.899 174.700 -0.391 0.000 1.056 70 T CA 0.501 62.477 62.100 -0.206 0.000 1.137 70 T CB 1.867 70.645 68.868 -0.149 0.000 0.976 70 T HN 0.559 nan 8.240 nan 0.000 0.547 71 V N 4.360 123.974 119.914 -0.500 0.000 2.459 71 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 71 V C -0.641 175.051 176.094 -0.670 0.000 1.029 71 V CA -0.801 61.233 62.300 -0.443 0.000 0.874 71 V CB 1.091 32.785 31.823 -0.215 0.000 0.985 71 V HN 0.717 nan 8.190 nan 0.000 0.438 72 F N 3.070 122.839 119.950 -0.302 0.000 2.332 72 F HA 0.667 5.194 4.527 -0.000 0.000 0.368 72 F C 0.652 176.365 175.800 -0.144 0.000 1.110 72 F CA -0.613 57.166 58.000 -0.368 0.000 1.087 72 F CB 1.352 39.845 39.000 -0.846 0.000 1.235 72 F HN 0.527 nan 8.300 nan 0.000 0.470 73 A N 2.703 125.590 122.820 0.113 0.000 2.279 73 A HA 0.599 4.919 4.320 -0.000 0.000 0.306 73 A C 0.062 177.855 177.584 0.349 0.000 1.300 73 A CA -0.356 51.799 52.037 0.197 0.000 0.925 73 A CB -0.304 18.747 19.000 0.085 0.000 1.152 73 A HN 0.699 nan 8.150 nan 0.000 0.544 74 T N -0.337 114.402 114.554 0.308 0.000 2.847 74 T HA 0.667 5.017 4.350 -0.000 0.000 0.291 74 T C -0.588 174.266 174.700 0.257 0.000 0.998 74 T CA -0.469 61.801 62.100 0.283 0.000 0.967 74 T CB 1.448 70.488 68.868 0.287 0.000 0.954 74 T HN 0.819 nan 8.240 nan 0.000 0.441 75 T N 1.753 116.455 114.554 0.246 0.000 3.237 75 T HA 0.562 4.912 4.350 -0.000 0.000 0.319 75 T C -1.313 173.514 174.700 0.212 0.000 1.037 75 T CA -0.330 61.923 62.100 0.256 0.000 1.048 75 T CB 1.750 70.856 68.868 0.396 0.000 1.081 75 T HN 0.888 nan 8.240 nan 0.000 0.455 76 T N 4.539 119.195 114.554 0.169 0.000 2.840 76 T HA 0.576 4.926 4.350 -0.000 0.000 0.287 76 T C -1.566 173.266 174.700 0.221 0.000 0.991 76 T CA -0.356 61.857 62.100 0.189 0.000 0.964 76 T CB 0.780 69.720 68.868 0.119 0.000 0.954 76 T HN 0.656 nan 8.240 nan 0.000 0.438 77 Y N 6.781 127.227 120.300 0.243 0.000 2.658 77 Y HA 0.307 4.857 4.550 -0.000 0.000 0.362 77 Y C -1.609 174.410 175.900 0.199 0.000 1.017 77 Y CA -2.203 56.030 58.100 0.222 0.000 1.134 77 Y CB 1.491 40.100 38.460 0.249 0.000 1.144 77 Y HN 0.587 nan 8.280 nan 0.000 0.655 78 P HA -0.162 nan 4.420 nan 0.000 0.221 78 P C 0.953 178.285 177.300 0.054 0.000 1.145 78 P CA 1.176 64.346 63.100 0.116 0.000 0.795 78 P CB 0.299 31.993 31.700 -0.009 0.000 0.775 79 A N -0.719 122.196 122.820 0.158 0.000 2.411 79 A HA 0.131 4.451 4.320 -0.000 0.000 0.251 79 A C 0.951 178.551 177.584 0.028 0.000 1.317 79 A CA 0.002 52.101 52.037 0.103 0.000 0.904 79 A CB -1.293 17.788 19.000 0.134 0.000 0.993 79 A HN 0.151 nan 8.150 nan 0.000 0.504 80 T N -0.611 113.929 114.554 -0.024 0.000 2.934 80 T HA 0.379 4.729 4.350 -0.000 0.000 0.306 80 T C 1.476 175.743 174.700 -0.723 0.000 1.042 80 T CA 1.558 63.350 62.100 -0.514 0.000 1.145 80 T CB 0.159 68.897 68.868 -0.218 0.000 0.982 80 T HN 1.638 nan 8.240 nan 0.000 0.544 81 G N 3.194 111.067 108.800 -1.544 0.000 2.199 81 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 81 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 81 G C 0.406 175.110 174.900 -0.325 0.000 0.982 81 G CA 0.761 45.432 45.100 -0.716 0.000 0.632 81 G HN 1.306 nan 8.290 nan 0.000 0.529 82 T N -2.433 111.945 114.554 -0.294 0.000 2.852 82 T HA 0.563 4.913 4.350 -0.000 0.000 0.281 82 T C 1.753 176.509 174.700 0.094 0.000 0.993 82 T CA 1.065 63.137 62.100 -0.046 0.000 0.933 82 T CB 1.069 69.927 68.868 -0.018 0.000 1.187 82 T HN 0.909 nan 8.240 nan 0.000 0.559 83 T N -2.507 112.104 114.554 0.096 0.000 3.118 83 T HA 0.104 4.454 4.350 -0.000 0.000 0.260 83 T C 1.088 175.878 174.700 0.150 0.000 1.139 83 T CA 0.475 62.648 62.100 0.122 0.000 1.085 83 T CB -0.740 68.175 68.868 0.078 0.000 0.934 83 T HN 0.768 nan 8.240 nan 0.000 0.518 84 T N 2.018 116.677 114.554 0.175 0.000 2.791 84 T HA 0.287 4.637 4.350 -0.000 0.000 0.323 84 T C -0.155 174.706 174.700 0.269 0.000 1.082 84 T CA -0.268 61.952 62.100 0.200 0.000 1.084 84 T CB 0.176 69.173 68.868 0.215 0.000 0.992 84 T HN 0.260 nan 8.240 nan 0.000 0.547 85 R N 2.024 122.656 120.500 0.220 0.000 2.771 85 R HA 0.425 4.765 4.340 -0.000 0.000 0.274 85 R C -0.293 176.132 176.300 0.207 0.000 0.987 85 R CA -0.718 55.506 56.100 0.206 0.000 0.908 85 R CB 1.908 32.278 30.300 0.116 0.000 1.213 85 R HN 0.696 nan 8.270 nan 0.000 0.468 86 S N 0.183 116.020 115.700 0.229 0.000 2.589 86 S HA 0.215 4.685 4.470 -0.000 0.000 0.265 86 S C -0.159 174.512 174.600 0.118 0.000 1.342 86 S CA -0.487 57.834 58.200 0.201 0.000 1.005 86 S CB 1.028 64.367 63.200 0.232 0.000 0.909 86 S HN 0.346 nan 8.310 nan 0.000 0.555 87 V N 0.718 120.686 119.914 0.091 0.000 2.628 87 V HA 0.820 4.940 4.120 -0.000 0.000 0.306 87 V C -0.702 175.447 176.094 0.092 0.000 1.045 87 V CA -0.581 61.757 62.300 0.064 0.000 0.905 87 V CB 1.462 33.283 31.823 -0.004 0.000 0.997 87 V HN 0.976 nan 8.190 nan 0.000 0.436 88 A N 5.855 128.746 122.820 0.118 0.000 2.343 88 A HA 0.833 5.153 4.320 -0.000 0.000 0.308 88 A C -0.913 176.768 177.584 0.162 0.000 1.092 88 A CA -0.269 51.864 52.037 0.159 0.000 0.751 88 A CB 1.641 20.751 19.000 0.183 0.000 1.203 88 A HN 1.801 nan 8.150 nan 0.000 0.452 89 V N 0.217 120.222 119.914 0.152 0.000 2.588 89 V HA 0.709 4.829 4.120 -0.000 0.000 0.304 89 V C -0.237 175.993 176.094 0.227 0.000 1.042 89 V CA -0.962 61.411 62.300 0.123 0.000 0.877 89 V CB 1.571 33.361 31.823 -0.056 0.000 0.996 89 V HN 0.939 nan 8.190 nan 0.000 0.425 90 R N 4.325 124.974 120.500 0.248 0.000 2.210 90 R HA 0.577 4.917 4.340 -0.000 0.000 0.338 90 R C 0.086 176.559 176.300 0.287 0.000 1.062 90 R CA -0.567 55.689 56.100 0.261 0.000 0.902 90 R CB 0.748 31.183 30.300 0.224 0.000 1.050 90 R HN 0.963 nan 8.270 nan 0.000 0.461 91 I N 1.328 122.088 120.570 0.318 0.000 2.882 91 I HA 0.164 4.334 4.170 -0.000 0.000 0.286 91 I C 0.966 177.254 176.117 0.284 0.000 1.139 91 I CA -0.309 61.175 61.300 0.307 0.000 1.379 91 I CB 1.144 39.315 38.000 0.286 0.000 1.410 91 I HN 0.608 nan 8.210 nan 0.000 0.594 92 K N 2.442 122.995 120.400 0.255 0.000 2.035 92 K HA 0.140 4.460 4.320 -0.000 0.000 0.213 92 K C 0.392 177.140 176.600 0.246 0.000 1.027 92 K CA 0.487 56.895 56.287 0.202 0.000 0.950 92 K CB 0.046 32.625 32.500 0.133 0.000 0.790 92 K HN 0.739 nan 8.250 nan 0.000 0.448 93 Q N 0.391 120.345 119.800 0.257 0.000 2.256 93 Q HA 0.208 4.548 4.340 -0.000 0.000 0.254 93 Q C 0.466 176.730 176.000 0.440 0.000 0.916 93 Q CA 0.170 56.151 55.803 0.297 0.000 0.932 93 Q CB 1.792 30.645 28.738 0.191 0.000 1.207 93 Q HN 0.539 nan 8.270 nan 0.000 0.426 94 A N 3.116 126.234 122.820 0.496 0.000 2.019 94 A HA 0.176 4.496 4.320 -0.000 0.000 0.219 94 A C 0.724 178.596 177.584 0.479 0.000 1.164 94 A CA 1.106 53.460 52.037 0.529 0.000 0.644 94 A CB -0.332 19.035 19.000 0.612 0.000 0.805 94 A HN 1.092 nan 8.150 nan 0.000 0.449 95 A N -1.324 121.667 122.820 0.285 0.000 2.435 95 A HA -0.071 4.249 4.320 -0.000 0.000 0.686 95 A C -0.049 177.387 177.584 -0.247 0.000 0.138 95 A CA 0.575 52.578 52.037 -0.055 0.000 0.025 95 A CB -1.301 17.598 19.000 -0.168 0.000 3.974 95 A HN 0.541 nan 8.150 nan 0.000 0.548 96 K N 0.844 120.937 120.400 -0.512 0.000 2.219 96 K HA 0.551 4.871 4.320 -0.000 0.000 0.258 96 K C 0.871 177.313 176.600 -0.264 0.000 1.008 96 K CA 0.403 56.373 56.287 -0.527 0.000 0.928 96 K CB 0.984 33.106 32.500 -0.630 0.000 0.983 96 K HN 1.398 nan 8.250 nan 0.000 0.484 97 G N -1.137 107.545 108.800 -0.196 0.000 2.782 97 G HA2 0.623 4.583 3.960 -0.000 0.000 0.304 97 G HA3 0.623 4.583 3.960 -0.000 0.000 0.304 97 G C -0.525 174.343 174.900 -0.054 0.000 1.315 97 G CA -0.236 44.811 45.100 -0.089 0.000 0.791 97 G HN 0.821 nan 8.290 nan 0.000 0.519 98 G N -1.957 106.848 108.800 0.008 0.000 2.757 98 G HA2 0.360 4.320 3.960 -0.000 0.000 0.638 98 G HA3 0.360 4.320 3.960 -0.000 0.000 0.638 98 G C 1.074 175.948 174.900 -0.043 0.000 1.344 98 G CA 0.671 45.780 45.100 0.014 0.000 0.855 98 G HN 2.021 nan 8.290 nan 0.000 0.537 99 A N -0.616 122.183 122.820 -0.036 0.000 2.121 99 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 99 A C 2.241 179.773 177.584 -0.087 0.000 1.154 99 A CA 2.339 54.332 52.037 -0.074 0.000 0.679 99 A CB -0.156 18.848 19.000 0.007 0.000 0.795 99 A HN 0.774 nan 8.150 nan 0.000 0.458 100 R N -1.434 119.031 120.500 -0.058 0.000 2.394 100 R HA 0.257 4.597 4.340 -0.000 0.000 0.220 100 R C 0.382 176.627 176.300 -0.092 0.000 0.887 100 R CA 0.820 56.884 56.100 -0.061 0.000 1.034 100 R CB 0.380 30.668 30.300 -0.021 0.000 1.179 100 R HN 0.763 nan 8.270 nan 0.000 0.561 101 G N 2.716 111.453 108.800 -0.105 0.000 3.115 101 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.291 101 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.291 101 G C -0.831 173.966 174.900 -0.172 0.000 1.012 101 G CA 0.349 45.362 45.100 -0.145 0.000 0.929 101 G HN 0.457 nan 8.290 nan 0.000 0.413 102 Q N 0.397 120.072 119.800 -0.208 0.000 2.578 102 Q HA 0.561 4.901 4.340 -0.000 0.000 0.284 102 Q C -0.441 175.410 176.000 -0.249 0.000 0.960 102 Q CA -1.453 54.218 55.803 -0.220 0.000 0.809 102 Q CB 1.128 29.811 28.738 -0.090 0.000 1.462 102 Q HN 0.502 nan 8.270 nan 0.000 0.392 103 W N 0.743 121.995 121.300 -0.080 0.000 2.148 103 W HA 0.490 5.150 4.660 -0.000 0.000 0.347 103 W C 0.488 176.891 176.519 -0.194 0.000 1.288 103 W CA -0.152 57.124 57.345 -0.115 0.000 1.252 103 W CB 0.664 30.086 29.460 -0.063 0.000 1.156 103 W HN 0.713 nan 8.180 nan 0.000 0.580 104 A N 2.113 124.950 122.820 0.028 0.000 2.316 104 A HA 0.838 5.158 4.320 -0.000 0.000 0.284 104 A C 0.401 177.736 177.584 -0.415 0.000 1.115 104 A CA 0.406 52.340 52.037 -0.171 0.000 0.812 104 A CB 0.399 19.195 19.000 -0.339 0.000 1.064 104 A HN 1.332 nan 8.150 nan 0.000 0.489 105 G N -0.130 108.422 108.800 -0.413 0.000 2.384 105 G HA2 0.383 4.342 3.960 -0.000 0.000 0.668 105 G HA3 0.383 4.342 3.960 -0.000 0.000 0.668 105 G C -0.061 174.561 174.900 -0.462 0.000 1.280 105 G CA -0.163 44.465 45.100 -0.786 0.000 0.992 105 G HN 2.082 nan 8.290 nan 0.000 0.512 106 S N 0.017 115.532 115.700 -0.308 0.000 2.584 106 S HA 0.681 5.151 4.470 -0.000 0.000 0.270 106 S C 1.622 176.217 174.600 -0.009 0.000 1.346 106 S CA 1.092 59.272 58.200 -0.034 0.000 1.018 106 S CB 1.077 64.350 63.200 0.122 0.000 0.899 106 S HN 2.873 nan 8.310 nan 0.000 0.542 107 G N 1.607 110.425 108.800 0.030 0.000 2.550 107 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.277 107 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.277 107 G C 0.862 175.778 174.900 0.026 0.000 1.190 107 G CA 0.466 45.593 45.100 0.046 0.000 0.971 107 G HN 1.912 nan 8.290 nan 0.000 0.559 108 A N 0.389 123.241 122.820 0.054 0.000 2.209 108 A HA 0.578 4.898 4.320 -0.000 0.000 0.212 108 A C 2.146 179.778 177.584 0.080 0.000 1.158 108 A CA 1.996 54.074 52.037 0.068 0.000 0.742 108 A CB -0.939 18.116 19.000 0.091 0.000 0.790 108 A HN 2.910 nan 8.150 nan 0.000 0.472 109 G N -1.855 106.944 108.800 -0.002 0.000 2.612 109 G HA2 0.074 4.034 3.960 -0.000 0.000 0.686 109 G HA3 0.074 4.034 3.960 -0.000 0.000 0.686 109 G C -0.687 174.204 174.900 -0.014 0.000 1.274 109 G CA -0.621 44.400 45.100 -0.132 0.000 0.849 109 G HN 0.446 nan 8.290 nan 0.000 0.595 110 F N 1.213 121.161 119.950 -0.004 0.000 2.371 110 F HA 0.498 5.025 4.527 -0.000 0.000 0.363 110 F C 0.896 176.402 175.800 -0.491 0.000 1.122 110 F CA -1.206 56.703 58.000 -0.152 0.000 1.129 110 F CB 1.355 40.312 39.000 -0.072 0.000 1.173 110 F HN 0.695 nan 8.300 nan 0.000 0.489 111 E N 4.432 124.293 120.200 -0.565 0.000 2.316 111 E HA 0.298 4.648 4.350 -0.000 0.000 0.275 111 E C -0.544 175.555 176.600 -0.834 0.000 1.029 111 E CA -0.759 54.818 56.400 -1.372 0.000 0.871 111 E CB 0.742 29.940 29.700 -0.838 0.000 1.022 111 E HN 0.360 nan 8.360 nan 0.000 0.418 112 R N 2.762 122.640 120.500 -1.035 0.000 2.338 112 R HA 0.401 4.741 4.340 -0.000 0.000 0.317 112 R C -0.366 175.883 176.300 -0.086 0.000 0.968 112 R CA -0.684 55.239 56.100 -0.295 0.000 0.849 112 R CB 1.494 31.822 30.300 0.046 0.000 1.128 112 R HN 0.659 nan 8.270 nan 0.000 0.448 113 A N 2.973 125.773 122.820 -0.033 0.000 2.466 113 A HA 0.093 4.413 4.320 -0.000 0.000 0.238 113 A C 0.261 177.905 177.584 0.100 0.000 1.074 113 A CA -0.113 51.939 52.037 0.025 0.000 0.774 113 A CB 0.208 19.202 19.000 -0.010 0.000 1.015 113 A HN 0.684 nan 8.150 nan 0.000 0.498 114 E N -0.131 120.141 120.200 0.120 0.000 2.409 114 E HA 0.370 4.720 4.350 -0.000 0.000 0.257 114 E C 1.083 177.752 176.600 0.115 0.000 1.150 114 E CA 0.751 57.243 56.400 0.153 0.000 0.942 114 E CB 0.253 30.033 29.700 0.133 0.000 0.979 114 E HN 1.331 nan 8.360 nan 0.000 0.447 115 G N 1.126 110.015 108.800 0.148 0.000 2.249 115 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.273 115 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.273 115 G C 0.559 175.501 174.900 0.070 0.000 1.036 115 G CA 0.622 45.795 45.100 0.123 0.000 0.824 115 G HN 0.378 nan 8.290 nan 0.000 0.504 116 S N -1.462 114.259 115.700 0.034 0.000 2.539 116 S HA 0.421 4.891 4.470 -0.000 0.000 0.221 116 S C 0.086 174.371 174.600 -0.525 0.000 0.987 116 S CA 0.118 58.159 58.200 -0.265 0.000 0.929 116 S CB 0.401 63.348 63.200 -0.422 0.000 0.832 116 S HN 0.525 nan 8.310 nan 0.000 0.492 117 Y N 0.153 120.547 120.300 0.157 0.000 2.512 117 Y HA 0.634 5.184 4.550 -0.000 0.000 0.348 117 Y C -0.430 175.586 175.900 0.194 0.000 0.990 117 Y CA -1.137 57.063 58.100 0.166 0.000 1.033 117 Y CB 1.148 39.796 38.460 0.313 0.000 1.259 117 Y HN -0.086 nan 8.280 nan 0.000 0.461 118 I N 2.289 123.023 120.570 0.274 0.000 2.509 118 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 118 I C -1.336 174.934 176.117 0.255 0.000 1.020 118 I CA -0.831 60.625 61.300 0.260 0.000 1.088 118 I CB 1.742 39.832 38.000 0.150 0.000 1.267 118 I HN 0.525 nan 8.210 nan 0.000 0.430 119 Y N 5.855 126.282 120.300 0.213 0.000 2.409 119 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 119 Y C -0.301 175.677 175.900 0.131 0.000 1.033 119 Y CA -0.732 57.488 58.100 0.199 0.000 1.094 119 Y CB 2.242 40.785 38.460 0.137 0.000 1.210 119 Y HN 0.387 nan 8.280 nan 0.000 0.456 120 I N 2.895 123.622 120.570 0.262 0.000 2.478 120 I HA 0.855 5.025 4.170 -0.000 0.000 0.287 120 I C -1.317 174.921 176.117 0.202 0.000 1.042 120 I CA -0.210 61.204 61.300 0.189 0.000 1.067 120 I CB 0.780 38.857 38.000 0.127 0.000 1.233 120 I HN 0.697 nan 8.210 nan 0.000 0.431 121 A N 7.847 130.769 122.820 0.171 0.000 2.593 121 A HA 0.877 5.197 4.320 -0.000 0.000 0.290 121 A C -2.989 174.648 177.584 0.088 0.000 1.126 121 A CA -1.408 50.719 52.037 0.151 0.000 0.695 121 A CB 1.478 20.553 19.000 0.125 0.000 1.290 121 A HN 0.433 nan 8.150 nan 0.000 0.414 122 P HA 0.016 nan 4.420 nan 0.000 0.268 122 P C -0.565 176.638 177.300 -0.162 0.000 1.208 122 P CA 0.068 62.928 63.100 -0.400 0.000 0.777 122 P CB 0.424 31.528 31.700 -0.994 0.000 0.875 123 N N 2.205 120.843 118.700 -0.104 0.000 3.052 123 N HA -0.024 4.716 4.740 -0.000 0.000 0.302 123 N C 0.364 175.840 175.510 -0.057 0.000 1.332 123 N CA -0.159 52.861 53.050 -0.051 0.000 1.129 123 N CB -1.204 37.279 38.487 -0.007 0.000 1.436 123 N HN 0.284 nan 8.380 nan 0.000 0.536 124 N N -0.813 117.839 118.700 -0.081 0.000 2.187 124 N HA 0.191 4.931 4.740 -0.000 0.000 0.212 124 N C 0.958 176.482 175.510 0.023 0.000 1.152 124 N CA 0.303 53.330 53.050 -0.037 0.000 0.872 124 N CB 0.278 38.724 38.487 -0.068 0.000 1.025 124 N HN 0.139 nan 8.380 nan 0.000 0.514 125 G N 0.045 108.853 108.800 0.012 0.000 2.184 125 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.206 125 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.206 125 G C 0.568 175.518 174.900 0.083 0.000 0.995 125 G CA 0.193 45.316 45.100 0.038 0.000 0.651 125 G HN 0.271 nan 8.290 nan 0.000 0.511 126 L N 0.780 122.050 121.223 0.079 0.000 2.081 126 L HA 0.179 4.519 4.340 -0.000 0.000 0.212 126 L C 2.295 179.199 176.870 0.057 0.000 1.080 126 L CA 2.284 57.193 54.840 0.115 0.000 0.754 126 L CB -0.336 41.767 42.059 0.074 0.000 0.893 126 L HN 0.436 nan 8.230 nan 0.000 0.433 127 L N -1.438 119.756 121.223 -0.050 0.000 2.627 127 L HA 0.020 4.360 4.340 -0.000 0.000 0.232 127 L C 1.876 178.615 176.870 -0.217 0.000 1.150 127 L CA 0.003 54.753 54.840 -0.150 0.000 0.917 127 L CB -0.892 41.053 42.059 -0.190 0.000 1.104 127 L HN 0.145 nan 8.230 nan 0.000 0.445 128 T N -0.204 114.173 114.554 -0.296 0.000 2.635 128 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 128 T C 2.067 176.558 174.700 -0.350 0.000 1.040 128 T CA 2.397 64.209 62.100 -0.479 0.000 1.156 128 T CB -0.208 67.970 68.868 -1.149 0.000 0.863 128 T HN 0.594 nan 8.240 nan 0.000 0.430 129 T N 0.208 114.604 114.554 -0.263 0.000 2.985 129 T HA 0.024 4.374 4.350 -0.000 0.000 0.266 129 T C 2.036 176.694 174.700 -0.070 0.000 1.076 129 T CA 0.618 62.646 62.100 -0.120 0.000 1.135 129 T CB -0.724 68.144 68.868 -0.000 0.000 0.890 129 T HN 0.192 nan 8.240 nan 0.000 0.480 130 V N 1.889 121.742 119.914 -0.102 0.000 2.332 130 V HA -0.100 4.020 4.120 -0.000 0.000 0.248 130 V C 2.738 178.822 176.094 -0.017 0.000 1.055 130 V CA 1.656 63.901 62.300 -0.091 0.000 1.038 130 V CB -0.719 30.787 31.823 -0.528 0.000 0.651 130 V HN 0.485 nan 8.190 nan 0.000 0.450 131 L N -0.550 120.617 121.223 -0.093 0.000 2.072 131 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 131 L C 2.544 179.426 176.870 0.020 0.000 1.079 131 L CA 1.720 56.556 54.840 -0.007 0.000 0.752 131 L CB -0.663 41.362 42.059 -0.057 0.000 0.906 131 L HN 0.335 nan 8.230 nan 0.000 0.436 132 E N 0.551 120.723 120.200 -0.048 0.000 2.085 132 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 132 E C 2.033 178.589 176.600 -0.073 0.000 0.994 132 E CA 1.563 57.927 56.400 -0.060 0.000 0.801 132 E CB 0.158 29.801 29.700 -0.096 0.000 0.743 132 E HN 0.408 nan 8.360 nan 0.000 0.453 133 E N -1.816 118.321 120.200 -0.105 0.000 2.276 133 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 133 E C 1.323 177.722 176.600 -0.334 0.000 0.983 133 E CA 0.297 56.554 56.400 -0.240 0.000 0.861 133 E CB 0.338 29.841 29.700 -0.327 0.000 0.817 133 E HN 0.385 nan 8.360 nan 0.000 0.485 134 H N -1.120 117.945 119.070 -0.009 0.000 3.046 134 H HA 0.222 4.777 4.556 -0.000 0.000 0.262 134 H C 1.036 176.407 175.328 0.072 0.000 1.044 134 H CA 0.528 56.599 56.048 0.039 0.000 1.209 134 H CB 1.160 30.953 29.762 0.053 0.000 1.507 134 H HN 0.177 nan 8.280 nan 0.000 0.507 135 G N 1.595 110.495 108.800 0.166 0.000 2.749 135 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 135 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 135 G C -0.647 174.431 174.900 0.295 0.000 1.364 135 G CA 0.198 45.399 45.100 0.168 0.000 0.888 135 G HN 0.582 nan 8.290 nan 0.000 0.566 136 Y N -3.828 116.500 120.300 0.047 0.000 2.624 136 Y HA 0.710 5.260 4.550 -0.000 0.000 0.334 136 Y C 0.478 176.404 175.900 0.043 0.000 1.155 136 Y CA -1.094 57.039 58.100 0.056 0.000 1.046 136 Y CB 0.693 39.173 38.460 0.033 0.000 1.316 136 Y HN 0.471 nan 8.280 nan 0.000 0.457 137 L N 0.800 122.103 121.223 0.134 0.000 2.425 137 L HA 0.315 4.655 4.340 -0.000 0.000 0.215 137 L C -0.201 176.710 176.870 0.068 0.000 1.065 137 L CA 0.545 55.407 54.840 0.037 0.000 0.842 137 L CB 0.341 42.453 42.059 0.088 0.000 1.033 137 L HN 0.832 nan 8.230 nan 0.000 0.474 138 E N -0.477 119.858 120.200 0.225 0.000 2.375 138 E HA 0.696 5.046 4.350 -0.000 0.000 0.280 138 E C -1.446 175.197 176.600 0.072 0.000 0.972 138 E CA -0.940 55.527 56.400 0.112 0.000 0.782 138 E CB 2.223 31.975 29.700 0.087 0.000 1.229 138 E HN -0.075 nan 8.360 nan 0.000 0.439 139 A N 2.021 124.695 122.820 -0.245 0.000 2.422 139 A HA 0.740 5.060 4.320 -0.000 0.000 0.302 139 A C -1.897 175.318 177.584 -0.616 0.000 1.041 139 A CA -0.638 51.230 52.037 -0.282 0.000 0.708 139 A CB 0.910 19.782 19.000 -0.214 0.000 1.257 139 A HN 0.541 nan 8.150 nan 0.000 0.414 140 Y N -0.015 120.314 120.300 0.048 0.000 2.524 140 Y HA 0.488 5.038 4.550 -0.000 0.000 0.347 140 Y C 0.210 176.130 175.900 0.033 0.000 1.005 140 Y CA -0.694 57.434 58.100 0.046 0.000 1.025 140 Y CB 1.773 40.270 38.460 0.063 0.000 1.275 140 Y HN 0.784 nan 8.280 nan 0.000 0.460 141 E N 1.470 121.778 120.200 0.181 0.000 2.338 141 E HA 0.358 4.708 4.350 -0.000 0.000 0.272 141 E C -1.255 175.418 176.600 0.122 0.000 1.029 141 E CA -0.349 56.122 56.400 0.118 0.000 0.872 141 E CB 0.962 30.714 29.700 0.086 0.000 1.015 141 E HN 0.491 nan 8.360 nan 0.000 0.417 142 V N 5.355 125.323 119.914 0.090 0.000 2.304 142 V HA 0.094 4.214 4.120 -0.000 0.000 0.262 142 V C 0.966 177.069 176.094 0.015 0.000 1.061 142 V CA 0.225 62.556 62.300 0.051 0.000 0.872 142 V CB 0.472 32.322 31.823 0.045 0.000 1.077 142 V HN 0.896 nan 8.190 nan 0.000 0.480 143 T N -0.836 113.722 114.554 0.006 0.000 2.975 143 T HA 0.129 4.479 4.350 -0.000 0.000 0.261 143 T C 0.868 175.547 174.700 -0.036 0.000 0.984 143 T CA 0.277 62.372 62.100 -0.008 0.000 0.911 143 T CB 0.498 69.378 68.868 0.020 0.000 1.127 143 T HN 0.471 nan 8.240 nan 0.000 0.514 144 S N 3.502 119.169 115.700 -0.056 0.000 2.523 144 S HA 0.336 4.806 4.470 -0.000 0.000 0.275 144 S C -1.592 172.936 174.600 -0.119 0.000 1.281 144 S CA -1.445 56.715 58.200 -0.067 0.000 1.050 144 S CB 1.120 64.291 63.200 -0.048 0.000 0.937 144 S HN 0.115 nan 8.310 nan 0.000 0.492 145 P HA 0.042 nan 4.420 nan 0.000 0.239 145 P C 0.291 177.504 177.300 -0.145 0.000 1.184 145 P CA 0.580 63.619 63.100 -0.101 0.000 0.760 145 P CB 0.011 31.675 31.700 -0.060 0.000 0.884 146 K N -0.109 120.171 120.400 -0.201 0.000 2.305 146 K HA 0.017 4.337 4.320 -0.000 0.000 0.199 146 K C 1.663 177.838 176.600 -0.709 0.000 1.047 146 K CA 1.157 57.245 56.287 -0.331 0.000 0.976 146 K CB 0.032 32.414 32.500 -0.196 0.000 0.765 146 K HN 0.147 nan 8.250 nan 0.000 0.474 147 V N -1.784 117.760 119.914 -0.617 0.000 3.548 147 V HA 0.315 4.435 4.120 -0.000 0.000 0.279 147 V C 0.354 176.343 176.094 -0.175 0.000 1.446 147 V CA -0.574 61.398 62.300 -0.546 0.000 1.023 147 V CB -0.403 31.029 31.823 -0.651 0.000 0.820 147 V HN 0.146 nan 8.190 nan 0.000 0.438 148 I N -2.894 117.570 120.570 -0.176 0.000 2.934 148 I HA 0.826 4.996 4.170 -0.000 0.000 0.306 148 I C -3.036 173.008 176.117 -0.122 0.000 1.110 148 I CA -2.785 58.433 61.300 -0.137 0.000 1.019 148 I CB 1.823 39.730 38.000 -0.155 0.000 1.227 148 I HN -0.205 nan 8.210 nan 0.000 0.434 149 P HA 0.183 nan 4.420 nan 0.000 0.271 149 P C 0.025 177.276 177.300 -0.081 0.000 1.216 149 P CA 0.001 63.046 63.100 -0.093 0.000 0.776 149 P CB 0.830 32.472 31.700 -0.097 0.000 0.881 150 E N 1.294 121.460 120.200 -0.057 0.000 2.049 150 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 150 E C 0.375 176.957 176.600 -0.029 0.000 1.007 150 E CA 1.410 57.786 56.400 -0.040 0.000 0.809 150 E CB 0.015 29.698 29.700 -0.028 0.000 0.749 150 E HN 0.544 nan 8.360 nan 0.000 0.450 151 Q N 1.059 120.845 119.800 -0.024 0.000 2.626 151 Q HA 0.235 4.575 4.340 -0.000 0.000 0.239 151 Q C -2.399 173.596 176.000 -0.008 0.000 1.101 151 Q CA -1.745 54.054 55.803 -0.007 0.000 0.918 151 Q CB 1.405 30.145 28.738 0.002 0.000 1.151 151 Q HN 0.111 nan 8.270 nan 0.000 0.531 152 P HA 0.024 nan 4.420 nan 0.000 0.275 152 P C -0.406 176.941 177.300 0.078 0.000 1.227 152 P CA -0.408 62.675 63.100 -0.028 0.000 0.781 152 P CB 0.694 32.306 31.700 -0.148 0.000 0.906 153 E N 4.875 125.126 120.200 0.086 0.000 2.406 153 E HA 0.005 4.354 4.350 -0.000 0.000 0.258 153 E C -1.537 175.206 176.600 0.240 0.000 1.043 153 E CA -1.302 55.185 56.400 0.145 0.000 0.929 153 E CB -0.020 29.774 29.700 0.156 0.000 0.969 153 E HN 0.282 nan 8.360 nan 0.000 0.462 154 P HA -0.184 nan 4.420 nan 0.000 0.216 154 P C 0.701 178.018 177.300 0.027 0.000 1.153 154 P CA 1.736 64.899 63.100 0.106 0.000 0.858 154 P CB 0.055 31.780 31.700 0.041 0.000 0.789 155 T N -6.171 108.434 114.554 0.085 0.000 3.206 155 T HA 0.181 4.531 4.350 -0.000 0.000 0.253 155 T C 0.231 175.015 174.700 0.138 0.000 1.042 155 T CA -0.183 61.948 62.100 0.053 0.000 0.931 155 T CB -0.765 68.115 68.868 0.020 0.000 1.029 155 T HN -0.143 nan 8.240 nan 0.000 0.564 156 F N 1.010 121.020 119.950 0.100 0.000 2.605 156 F HA 0.443 4.970 4.527 -0.000 0.000 0.391 156 F C -0.003 175.881 175.800 0.141 0.000 1.429 156 F CA -2.635 55.433 58.000 0.112 0.000 1.138 156 F CB -0.033 39.017 39.000 0.082 0.000 1.198 156 F HN 0.012 nan 8.300 nan 0.000 0.516 157 Y N -0.161 120.168 120.300 0.049 0.000 2.384 157 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 157 Y C 2.496 178.299 175.900 -0.161 0.000 1.152 157 Y CA 1.461 59.396 58.100 -0.275 0.000 1.258 157 Y CB -0.808 37.125 38.460 -0.879 0.000 0.979 157 Y HN 0.083 nan 8.280 nan 0.000 0.549 158 S N -0.648 115.244 115.700 0.319 0.000 2.419 158 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 158 S C 2.144 176.913 174.600 0.281 0.000 1.016 158 S CA 1.233 59.693 58.200 0.434 0.000 0.974 158 S CB -0.084 63.436 63.200 0.532 0.000 0.786 158 S HN 0.472 nan 8.310 nan 0.000 0.492 159 R N 0.980 121.529 120.500 0.081 0.000 2.075 159 R HA 0.046 4.386 4.340 -0.000 0.000 0.220 159 R C 0.433 176.592 176.300 -0.235 0.000 1.118 159 R CA 0.614 56.539 56.100 -0.291 0.000 0.986 159 R CB 0.084 29.724 30.300 -1.100 0.000 0.884 159 R HN 0.242 nan 8.270 nan 0.000 0.439 163 A N 0.463 123.235 122.820 -0.081 0.000 1.858 163 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 163 A C 1.962 179.386 177.584 -0.266 0.000 1.190 163 A CA 2.379 54.247 52.037 -0.283 0.000 0.617 163 A CB -0.518 18.287 19.000 -0.325 0.000 0.827 163 A HN 0.540 nan 8.150 nan 0.000 0.443 164 I N 0.367 120.811 120.570 -0.211 0.000 2.099 164 I HA -0.169 4.001 4.170 -0.000 0.000 0.239 164 I C -0.379 175.638 176.117 -0.166 0.000 1.066 164 I CA 1.795 62.972 61.300 -0.204 0.000 1.324 164 I CB -1.175 36.730 38.000 -0.159 0.000 1.037 164 I HN 0.275 nan 8.210 nan 0.000 0.401 165 P HA -0.115 nan 4.420 nan 0.000 0.221 165 P C 1.689 178.953 177.300 -0.059 0.000 1.150 165 P CA 1.678 64.756 63.100 -0.036 0.000 0.800 165 P CB -0.185 31.484 31.700 -0.053 0.000 0.787 166 S N 0.306 115.948 115.700 -0.096 0.000 2.400 166 S HA -0.131 4.339 4.470 -0.000 0.000 0.232 166 S C 2.171 176.679 174.600 -0.154 0.000 1.025 166 S CA 1.275 59.408 58.200 -0.111 0.000 0.993 166 S CB -1.300 61.812 63.200 -0.146 0.000 0.808 166 S HN 0.152 nan 8.310 nan 0.000 0.478 167 A N 1.677 124.364 122.820 -0.222 0.000 1.929 167 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 167 A C 2.152 179.599 177.584 -0.229 0.000 1.176 167 A CA 1.150 53.024 52.037 -0.270 0.000 0.628 167 A CB -0.983 17.801 19.000 -0.360 0.000 0.816 167 A HN 0.662 nan 8.150 nan 0.000 0.444 168 H N 0.102 119.098 119.070 -0.124 0.000 2.353 168 H HA -0.060 4.496 4.556 -0.000 0.000 0.300 168 H C 2.057 177.388 175.328 0.005 0.000 1.090 168 H CA 1.761 57.756 56.048 -0.088 0.000 1.327 168 H CB -0.359 29.255 29.762 -0.247 0.000 1.383 168 H HN 0.420 nan 8.280 nan 0.000 0.508 169 L N 0.074 121.354 121.223 0.094 0.000 2.083 169 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 169 L C 2.895 179.784 176.870 0.030 0.000 1.083 169 L CA 0.954 55.847 54.840 0.089 0.000 0.752 169 L CB -0.484 41.606 42.059 0.051 0.000 0.899 169 L HN 0.190 nan 8.230 nan 0.000 0.433 170 A N 0.043 122.844 122.820 -0.031 0.000 1.933 170 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 170 A C 2.474 180.039 177.584 -0.030 0.000 1.175 170 A CA 1.639 53.639 52.037 -0.062 0.000 0.628 170 A CB -0.629 18.301 19.000 -0.116 0.000 0.814 170 A HN 0.394 nan 8.150 nan 0.000 0.444 171 A N -2.105 120.711 122.820 -0.006 0.000 2.119 171 A HA 0.367 4.687 4.320 -0.000 0.000 0.217 171 A C 1.823 179.438 177.584 0.051 0.000 1.153 171 A CA 1.606 53.656 52.037 0.022 0.000 0.692 171 A CB -0.627 18.397 19.000 0.041 0.000 0.799 171 A HN 1.831 nan 8.150 nan 0.000 0.458 172 G N -2.620 106.223 108.800 0.072 0.000 2.183 172 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.168 172 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.168 172 G C 0.042 174.982 174.900 0.067 0.000 1.008 172 G CA -0.157 44.972 45.100 0.049 0.000 0.677 172 G HN 0.551 nan 8.290 nan 0.000 0.498 173 F N 3.144 123.094 119.950 -0.000 0.000 2.578 173 F HA 0.475 5.002 4.527 -0.000 0.000 0.381 173 F C -1.458 174.318 175.800 -0.040 0.000 1.069 173 F CA -1.276 56.711 58.000 -0.021 0.000 1.231 173 F CB 0.677 39.670 39.000 -0.012 0.000 1.086 173 F HN -0.022 nan 8.300 nan 0.000 0.564 174 P HA -0.057 nan 4.420 nan 0.000 0.267 174 P C 0.525 177.780 177.300 -0.075 0.000 1.209 174 P CA -0.111 62.855 63.100 -0.224 0.000 0.763 174 P CB 0.787 32.278 31.700 -0.347 0.000 0.816 175 L N 4.451 125.660 121.223 -0.022 0.000 2.042 175 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 175 L C 1.924 178.593 176.870 -0.335 0.000 1.076 175 L CA 2.472 57.299 54.840 -0.022 0.000 0.749 175 L CB -1.490 40.612 42.059 0.072 0.000 0.893 175 L HN 0.392 nan 8.230 nan 0.000 0.432 176 S N -2.077 113.344 115.700 -0.465 0.000 2.547 176 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 176 S C 1.571 175.864 174.600 -0.511 0.000 0.980 176 S CA 0.850 58.524 58.200 -0.877 0.000 0.941 176 S CB -0.533 62.449 63.200 -0.363 0.000 0.763 176 S HN 0.640 nan 8.310 nan 0.000 0.532 177 E N 0.745 120.797 120.200 -0.245 0.000 2.474 177 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 177 E C 1.709 178.422 176.600 0.189 0.000 1.039 177 E CA 0.306 56.677 56.400 -0.048 0.000 0.881 177 E CB 0.398 29.974 29.700 -0.206 0.000 0.970 177 E HN 0.629 nan 8.360 nan 0.000 0.486 178 V N -2.877 117.089 119.914 0.087 0.000 2.649 178 V HA 0.275 4.395 4.120 -0.000 0.000 0.248 178 V C 0.912 177.022 176.094 0.027 0.000 1.054 178 V CA 1.014 63.348 62.300 0.057 0.000 1.073 178 V CB 0.119 31.956 31.823 0.022 0.000 0.699 178 V HN 0.137 nan 8.190 nan 0.000 0.463 179 G N 0.506 109.328 108.800 0.037 0.000 2.340 179 G HA2 0.435 4.395 3.960 -0.000 0.000 0.299 179 G HA3 0.435 4.395 3.960 -0.000 0.000 0.299 179 G C -0.753 174.238 174.900 0.153 0.000 1.291 179 G CA -0.759 44.389 45.100 0.081 0.000 0.841 179 G HN 0.730 nan 8.290 nan 0.000 0.500 180 R N -0.341 120.254 120.500 0.158 0.000 2.738 180 R HA 0.503 4.843 4.340 -0.000 0.000 0.268 180 R C -2.539 173.938 176.300 0.295 0.000 1.062 180 R CA -0.878 55.339 56.100 0.195 0.000 1.158 180 R CB -0.064 30.304 30.300 0.114 0.000 1.046 180 R HN 0.216 nan 8.270 nan 0.000 0.493 181 P HA 0.026 nan 4.420 nan 0.000 0.268 181 P C -0.815 176.476 177.300 -0.014 0.000 1.204 181 P CA 0.062 63.185 63.100 0.038 0.000 0.768 181 P CB 0.515 32.228 31.700 0.022 0.000 0.842 182 L N 3.074 124.240 121.223 -0.094 0.000 2.289 182 L HA 0.278 4.618 4.340 -0.000 0.000 0.285 182 L C 1.049 177.880 176.870 -0.066 0.000 1.049 182 L CA -0.460 54.336 54.840 -0.074 0.000 0.804 182 L CB 0.714 42.721 42.059 -0.085 0.000 1.195 182 L HN 0.325 nan 8.230 nan 0.000 0.428 183 E N 1.177 121.336 120.200 -0.070 0.000 2.349 183 E HA -0.024 4.326 4.350 -0.000 0.000 0.262 183 E C -0.008 176.566 176.600 -0.043 0.000 1.088 183 E CA -0.349 56.038 56.400 -0.023 0.000 0.899 183 E CB 1.184 30.903 29.700 0.031 0.000 1.044 183 E HN 0.556 nan 8.360 nan 0.000 0.420 184 D N 0.739 121.185 120.400 0.078 0.000 2.123 184 D HA -0.228 4.412 4.640 -0.000 0.000 0.196 184 D C 1.810 178.140 176.300 0.049 0.000 0.992 184 D CA 1.444 55.514 54.000 0.118 0.000 0.833 184 D CB 0.088 40.983 40.800 0.158 0.000 0.954 184 D HN 0.609 nan 8.370 nan 0.000 0.455 185 H N -0.085 119.001 119.070 0.027 0.000 2.524 185 H HA 0.047 4.603 4.556 -0.000 0.000 0.282 185 H C 1.060 176.393 175.328 0.007 0.000 1.016 185 H CA 1.027 57.083 56.048 0.013 0.000 1.270 185 H CB -0.204 29.565 29.762 0.012 0.000 1.394 185 H HN 0.349 nan 8.280 nan 0.000 0.568 186 E N 1.032 120.924 120.200 -0.513 0.000 2.435 186 E HA 0.150 4.500 4.350 -0.000 0.000 0.195 186 E C 0.256 176.766 176.600 -0.150 0.000 1.029 186 E CA -0.055 56.148 56.400 -0.328 0.000 0.865 186 E CB 0.404 29.913 29.700 -0.319 0.000 0.833 186 E HN 0.501 nan 8.360 nan 0.000 0.510 187 I N 2.164 122.659 120.570 -0.124 0.000 2.352 187 I HA 0.059 4.229 4.170 -0.000 0.000 0.290 187 I C 0.116 176.188 176.117 -0.075 0.000 1.036 187 I CA -0.616 60.621 61.300 -0.104 0.000 1.336 187 I CB 1.105 39.016 38.000 -0.149 0.000 1.407 187 I HN -0.226 nan 8.210 nan 0.000 0.497 188 V N 6.916 126.793 119.914 -0.061 0.000 2.811 188 V HA 0.273 4.393 4.120 -0.000 0.000 0.302 188 V C 0.307 176.365 176.094 -0.060 0.000 1.063 188 V CA -0.101 62.176 62.300 -0.037 0.000 1.088 188 V CB 1.151 32.964 31.823 -0.015 0.000 0.982 188 V HN 0.670 nan 8.190 nan 0.000 0.485 189 R N 2.094 122.566 120.500 -0.048 0.000 2.725 189 R HA 0.605 4.945 4.340 -0.000 0.000 0.277 189 R C -0.928 175.357 176.300 -0.024 0.000 0.987 189 R CA -0.557 55.474 56.100 -0.115 0.000 0.901 189 R CB 1.847 32.068 30.300 -0.132 0.000 1.207 189 R HN 0.632 nan 8.270 nan 0.000 0.463 190 F N -0.084 119.855 119.950 -0.018 0.000 2.399 190 F HA 0.600 5.127 4.527 -0.000 0.000 0.328 190 F C -0.237 175.556 175.800 -0.012 0.000 1.084 190 F CA -1.149 56.843 58.000 -0.014 0.000 1.053 190 F CB 0.742 39.732 39.000 -0.017 0.000 1.209 190 F HN 0.218 nan 8.300 nan 0.000 0.502 191 N N 2.102 120.961 118.700 0.265 0.000 2.422 191 N HA 0.249 4.989 4.740 -0.000 0.000 0.264 191 N C -0.685 174.970 175.510 0.241 0.000 1.063 191 N CA -0.400 52.745 53.050 0.160 0.000 0.959 191 N CB 0.758 39.301 38.487 0.095 0.000 1.087 191 N HN 0.508 nan 8.380 nan 0.000 0.483 192 R N 2.861 123.470 120.500 0.182 0.000 2.242 192 R HA 0.219 4.559 4.340 -0.000 0.000 0.334 192 R C -1.977 174.381 176.300 0.098 0.000 1.071 192 R CA -1.335 54.875 56.100 0.183 0.000 0.922 192 R CB 0.254 30.637 30.300 0.137 0.000 1.023 192 R HN 0.425 nan 8.270 nan 0.000 0.458 193 P HA -0.034 nan 4.420 nan 0.000 0.260 193 P C -0.684 176.643 177.300 0.046 0.000 1.185 193 P CA 0.087 63.216 63.100 0.048 0.000 0.763 193 P CB 0.592 32.311 31.700 0.032 0.000 0.776 194 A N 3.693 126.536 122.820 0.037 0.000 2.366 194 A HA 0.266 4.586 4.320 -0.000 0.000 0.249 194 A C 0.114 177.718 177.584 0.034 0.000 1.084 194 A CA -0.520 51.537 52.037 0.033 0.000 0.794 194 A CB 0.352 19.366 19.000 0.023 0.000 1.034 194 A HN 0.400 nan 8.150 nan 0.000 0.491 195 V N 3.300 123.236 119.914 0.036 0.000 2.427 195 V HA 0.142 4.262 4.120 -0.000 0.000 0.268 195 V C 0.146 176.254 176.094 0.022 0.000 1.046 195 V CA -0.266 62.055 62.300 0.035 0.000 0.970 195 V CB 0.458 32.307 31.823 0.043 0.000 1.001 195 V HN 0.866 nan 8.190 nan 0.000 0.476 196 E N 3.933 124.145 120.200 0.019 0.000 2.313 196 E HA 0.254 4.604 4.350 -0.000 0.000 0.272 196 E C -0.192 176.413 176.600 0.010 0.000 1.038 196 E CA -0.328 56.080 56.400 0.013 0.000 0.863 196 E CB 1.413 31.121 29.700 0.013 0.000 1.060 196 E HN 0.658 nan 8.360 nan 0.000 0.402 197 Q N 1.413 121.217 119.800 0.006 0.000 2.227 197 Q HA 0.205 4.545 4.340 -0.000 0.000 0.245 197 Q C -1.078 174.924 176.000 0.003 0.000 0.926 197 Q CA -0.224 55.580 55.803 0.002 0.000 0.895 197 Q CB 0.928 29.666 28.738 -0.001 0.000 1.230 197 Q HN 0.346 nan 8.270 nan 0.000 0.450 198 D N 2.011 122.413 120.400 0.003 0.000 3.250 198 D HA 0.327 4.967 4.640 -0.000 0.000 0.252 198 D C -0.008 176.293 176.300 0.002 0.000 1.342 198 D CA 0.974 54.976 54.000 0.003 0.000 0.807 198 D CB -0.149 40.655 40.800 0.006 0.000 1.449 198 D HN 0.885 nan 8.370 nan 0.000 0.610 199 G N 1.771 110.571 108.800 0.000 0.000 2.520 199 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 199 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 199 G C 0.681 175.579 174.900 -0.003 0.000 1.161 199 G CA 0.139 45.239 45.100 -0.001 0.000 0.946 199 G HN 0.301 nan 8.290 nan 0.000 0.565 200 E N 1.574 121.772 120.200 -0.003 0.000 2.442 200 E HA 0.368 4.718 4.350 -0.000 0.000 0.195 200 E C 1.583 178.182 176.600 -0.003 0.000 1.030 200 E CA 0.920 57.317 56.400 -0.004 0.000 0.869 200 E CB -0.143 29.555 29.700 -0.005 0.000 0.857 200 E HN 0.989 nan 8.360 nan 0.000 0.505 201 A N 1.217 124.038 122.820 0.001 0.000 2.409 201 A HA 0.391 4.711 4.320 -0.000 0.000 0.262 201 A C -0.158 177.428 177.584 0.004 0.000 1.113 201 A CA -0.238 51.801 52.037 0.004 0.000 0.790 201 A CB 0.167 19.171 19.000 0.008 0.000 1.046 201 A HN 0.171 nan 8.150 nan 0.000 0.496 202 L N 3.557 124.783 121.223 0.004 0.000 2.264 202 L HA 0.420 4.760 4.340 -0.000 0.000 0.289 202 L C -0.528 176.350 176.870 0.014 0.000 1.044 202 L CA -0.653 54.191 54.840 0.007 0.000 0.807 202 L CB 1.457 43.517 42.059 0.001 0.000 1.192 202 L HN 0.432 nan 8.230 nan 0.000 0.425 203 V N 2.622 122.546 119.914 0.017 0.000 2.472 203 V HA 0.851 4.971 4.120 -0.000 0.000 0.290 203 V C 0.531 176.641 176.094 0.027 0.000 1.037 203 V CA -0.145 62.168 62.300 0.022 0.000 0.908 203 V CB 1.283 33.117 31.823 0.019 0.000 0.985 203 V HN 0.971 nan 8.190 nan 0.000 0.454 204 G N 2.547 111.366 108.800 0.031 0.000 2.933 204 G HA2 0.667 4.627 3.960 -0.000 0.000 0.203 204 G HA3 0.667 4.627 3.960 -0.000 0.000 0.203 204 G C -1.418 173.501 174.900 0.032 0.000 1.170 204 G CA -0.258 44.863 45.100 0.036 0.000 0.880 204 G HN 0.726 nan 8.290 nan 0.000 0.573 205 V N -0.641 119.293 119.914 0.033 0.000 3.077 205 V HA 0.469 4.589 4.120 -0.000 0.000 0.299 205 V C -0.876 175.234 176.094 0.027 0.000 1.276 205 V CA -0.626 61.690 62.300 0.026 0.000 0.993 205 V CB 2.126 33.959 31.823 0.016 0.000 1.076 205 V HN 0.660 nan 8.190 nan 0.000 0.434 206 V N 5.228 125.158 119.914 0.027 0.000 2.421 206 V HA 0.147 4.267 4.120 -0.000 0.000 0.271 206 V C 1.491 177.594 176.094 0.014 0.000 1.031 206 V CA 1.056 63.373 62.300 0.029 0.000 1.032 206 V CB 0.826 32.664 31.823 0.025 0.000 1.009 206 V HN 1.124 nan 8.190 nan 0.000 0.477 207 S N 3.796 119.509 115.700 0.022 0.000 2.414 207 S HA 0.356 4.826 4.470 -0.000 0.000 0.227 207 S C 0.724 175.321 174.600 -0.004 0.000 1.022 207 S CA 0.431 58.626 58.200 -0.007 0.000 0.958 207 S CB 0.224 63.396 63.200 -0.047 0.000 0.797 207 S HN 1.253 nan 8.310 nan 0.000 0.493 208 A N 0.503 123.332 122.820 0.014 0.000 2.594 208 A HA 0.595 4.915 4.320 -0.000 0.000 0.296 208 A C -1.150 176.289 177.584 -0.241 0.000 1.061 208 A CA -0.871 51.103 52.037 -0.104 0.000 0.689 208 A CB 0.645 19.572 19.000 -0.123 0.000 1.280 208 A HN 0.167 nan 8.150 nan 0.000 0.406 209 I N 1.749 122.116 120.570 -0.338 0.000 2.441 209 I HA 0.210 4.380 4.170 -0.000 0.000 0.287 209 I C 0.010 175.607 176.117 -0.867 0.000 1.049 209 I CA -0.122 60.859 61.300 -0.532 0.000 1.381 209 I CB 1.038 38.757 38.000 -0.468 0.000 1.409 209 I HN 0.692 nan 8.210 nan 0.000 0.523 210 D N 6.398 126.296 120.400 -0.837 0.000 2.468 210 D HA 0.107 4.747 4.640 -0.000 0.000 0.218 210 D C 0.058 176.073 176.300 -0.476 0.000 1.155 210 D CA -0.158 53.351 54.000 -0.819 0.000 0.924 210 D CB 0.099 40.473 40.800 -0.711 0.000 1.029 210 D HN 0.256 nan 8.370 nan 0.000 0.515 211 H N 3.430 122.340 119.070 -0.266 0.000 2.629 211 H HA 0.209 4.765 4.556 -0.000 0.000 0.357 211 H C -1.457 173.566 175.328 -0.508 0.000 1.121 211 H CA -1.472 54.436 56.048 -0.233 0.000 1.406 211 H CB 0.990 30.662 29.762 -0.151 0.000 1.456 211 H HN 0.410 nan 8.280 nan 0.000 0.579 212 P HA 0.090 nan 4.420 nan 0.000 0.263 212 P C 0.340 177.515 177.300 -0.207 0.000 1.448 212 P CA 0.131 63.051 63.100 -0.300 0.000 0.983 212 P CB -0.009 31.481 31.700 -0.350 0.000 1.481 213 F N 0.256 120.243 119.950 0.063 0.000 2.473 213 F HA 0.329 4.856 4.527 -0.000 0.000 0.294 213 F C 1.948 177.603 175.800 -0.243 0.000 1.103 213 F CA 0.713 58.677 58.000 -0.059 0.000 1.442 213 F CB -1.177 37.735 39.000 -0.146 0.000 1.097 213 F HN 0.108 nan 8.300 nan 0.000 0.547 214 G N 0.761 109.341 108.800 -0.368 0.000 2.137 214 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.237 214 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.237 214 G C -0.040 174.620 174.900 -0.400 0.000 1.002 214 G CA -0.211 44.339 45.100 -0.917 0.000 0.702 214 G HN 0.298 nan 8.290 nan 0.000 0.515 215 N N -0.575 118.031 118.700 -0.155 0.000 2.444 215 N HA 0.418 5.158 4.740 -0.000 0.000 0.255 215 N C 0.163 175.629 175.510 -0.073 0.000 1.255 215 N CA -0.004 53.061 53.050 0.024 0.000 0.933 215 N CB 1.679 40.356 38.487 0.317 0.000 1.143 215 N HN 0.102 nan 8.380 nan 0.000 0.453 216 V N 1.877 121.826 119.914 0.060 0.000 2.384 216 V HA 0.279 4.399 4.120 -0.000 0.000 0.287 216 V C -0.691 175.536 176.094 0.221 0.000 1.020 216 V CA -0.739 61.576 62.300 0.026 0.000 0.850 216 V CB 0.685 32.497 31.823 -0.019 0.000 0.987 216 V HN 0.518 nan 8.190 nan 0.000 0.436 217 W N 3.111 124.375 121.300 -0.061 0.000 2.520 217 W HA 0.679 5.339 4.660 -0.000 0.000 0.323 217 W C 0.607 177.077 176.519 -0.081 0.000 1.062 217 W CA -0.947 56.352 57.345 -0.075 0.000 1.215 217 W CB 1.697 31.119 29.460 -0.063 0.000 1.340 217 W HN 0.659 nan 8.180 nan 0.000 0.516 218 T N -0.716 113.913 114.554 0.126 0.000 2.937 218 T HA 0.281 4.631 4.350 -0.000 0.000 0.283 218 T C 0.569 175.293 174.700 0.041 0.000 1.012 218 T CA -0.736 61.405 62.100 0.068 0.000 0.997 218 T CB 1.394 70.294 68.868 0.054 0.000 1.136 218 T HN 0.365 nan 8.240 nan 0.000 0.551 219 N N 0.131 118.860 118.700 0.049 0.000 2.276 219 N HA 0.115 4.855 4.740 -0.000 0.000 0.212 219 N C -0.286 175.403 175.510 0.299 0.000 1.127 219 N CA -0.406 52.693 53.050 0.082 0.000 0.834 219 N CB -0.558 37.941 38.487 0.019 0.000 1.014 219 N HN 0.699 nan 8.380 nan 0.000 0.491 220 I N 1.697 122.417 120.570 0.249 0.000 2.322 220 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 220 I C 0.475 176.678 176.117 0.143 0.000 1.060 220 I CA -0.591 60.804 61.300 0.159 0.000 1.309 220 I CB 0.020 38.054 38.000 0.057 0.000 1.415 220 I HN 0.109 nan 8.210 nan 0.000 0.492 221 H N 6.191 125.198 119.070 -0.104 0.000 2.544 221 H HA 0.196 4.752 4.556 -0.000 0.000 0.365 221 H C 1.373 176.514 175.328 -0.311 0.000 1.268 221 H CA -0.314 55.461 56.048 -0.456 0.000 1.400 221 H CB 0.913 30.361 29.762 -0.524 0.000 1.538 221 H HN 0.530 nan 8.280 nan 0.000 0.597 222 R N 0.259 120.169 120.500 -0.983 0.000 2.120 222 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 222 R C 1.293 177.360 176.300 -0.388 0.000 1.123 222 R CA 1.787 57.512 56.100 -0.626 0.000 0.975 222 R CB -0.834 29.075 30.300 -0.652 0.000 0.866 222 R HN 0.701 nan 8.270 nan 0.000 0.446 223 T N -1.457 112.926 114.554 -0.284 0.000 2.915 223 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 223 T C 1.399 176.055 174.700 -0.073 0.000 1.071 223 T CA 1.217 63.264 62.100 -0.089 0.000 1.132 223 T CB -0.165 68.727 68.868 0.040 0.000 0.878 223 T HN 0.202 nan 8.240 nan 0.000 0.479 224 D N 1.205 121.567 120.400 -0.063 0.000 2.144 224 D HA 0.053 4.693 4.640 -0.000 0.000 0.200 224 D C 2.128 178.383 176.300 -0.076 0.000 0.978 224 D CA 0.759 54.731 54.000 -0.048 0.000 0.833 224 D CB -0.037 40.754 40.800 -0.015 0.000 0.961 224 D HN 0.392 nan 8.370 nan 0.000 0.470 225 L N 1.015 122.163 121.223 -0.124 0.000 2.007 225 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 225 L C 2.366 179.162 176.870 -0.123 0.000 1.073 225 L CA 0.989 55.751 54.840 -0.130 0.000 0.744 225 L CB -0.508 41.441 42.059 -0.183 0.000 0.898 225 L HN 0.051 nan 8.230 nan 0.000 0.435 226 E N 1.179 121.290 120.200 -0.147 0.000 2.526 226 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 226 E C 1.790 178.337 176.600 -0.089 0.000 1.091 226 E CA 0.520 56.844 56.400 -0.125 0.000 0.880 226 E CB -0.017 29.595 29.700 -0.148 0.000 0.873 226 E HN 0.484 nan 8.360 nan 0.000 0.527 227 K N 0.963 121.317 120.400 -0.077 0.000 2.098 227 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 227 K C 1.800 178.371 176.600 -0.048 0.000 1.051 227 K CA 0.912 57.166 56.287 -0.055 0.000 0.957 227 K CB -0.038 32.434 32.500 -0.046 0.000 0.738 227 K HN 0.109 nan 8.250 nan 0.000 0.447 228 A N 0.476 123.266 122.820 -0.050 0.000 2.302 228 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 228 A C 1.147 178.705 177.584 -0.044 0.000 1.243 228 A CA 0.486 52.498 52.037 -0.041 0.000 0.856 228 A CB -0.586 18.392 19.000 -0.037 0.000 0.893 228 A HN 0.629 nan 8.150 nan 0.000 0.491 229 G N -0.622 108.146 108.800 -0.053 0.000 2.153 229 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 229 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 229 G C 0.089 174.955 174.900 -0.058 0.000 0.994 229 G CA 0.386 45.455 45.100 -0.051 0.000 0.698 229 G HN 0.515 nan 8.290 nan 0.000 0.521 230 I N 1.347 121.874 120.570 -0.073 0.000 2.352 230 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 230 I C 1.110 177.154 176.117 -0.122 0.000 1.036 230 I CA 0.378 61.630 61.300 -0.080 0.000 1.336 230 I CB 1.158 39.111 38.000 -0.079 0.000 1.407 230 I HN 0.193 nan 8.210 nan 0.000 0.497 231 G N 4.533 113.269 108.800 -0.107 0.000 3.015 231 G HA2 0.435 4.395 3.960 -0.000 0.000 0.281 231 G HA3 0.435 4.395 3.960 -0.000 0.000 0.281 231 G C -1.432 173.416 174.900 -0.087 0.000 1.386 231 G CA -0.549 44.457 45.100 -0.156 0.000 0.959 231 G HN 0.253 nan 8.290 nan 0.000 0.522 232 Y N 0.664 120.935 120.300 -0.048 0.000 2.713 232 Y HA 0.363 4.913 4.550 -0.000 0.000 0.341 232 Y C 1.488 177.370 175.900 -0.029 0.000 1.167 232 Y CA 1.261 59.337 58.100 -0.040 0.000 1.503 232 Y CB 0.650 39.084 38.460 -0.043 0.000 1.199 232 Y HN 1.011 nan 8.280 nan 0.000 0.525 233 G N 1.373 110.261 108.800 0.148 0.000 2.485 233 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.181 233 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.181 233 G C 0.168 175.096 174.900 0.047 0.000 0.999 233 G CA -0.385 44.761 45.100 0.078 0.000 0.721 233 G HN 0.895 nan 8.290 nan 0.000 0.486 234 A N 0.686 123.529 122.820 0.038 0.000 2.388 234 A HA 0.758 5.078 4.320 -0.000 0.000 0.257 234 A C 0.594 178.194 177.584 0.027 0.000 1.095 234 A CA -0.057 51.992 52.037 0.021 0.000 0.791 234 A CB 0.243 19.245 19.000 0.003 0.000 1.029 234 A HN 0.509 nan 8.150 nan 0.000 0.489 235 R N 0.801 121.315 120.500 0.024 0.000 2.438 235 R HA 0.601 4.940 4.340 -0.000 0.000 0.287 235 R C -0.901 175.416 176.300 0.028 0.000 1.077 235 R CA 0.201 56.319 56.100 0.029 0.000 1.034 235 R CB 0.402 30.718 30.300 0.026 0.000 0.993 235 R HN 0.578 nan 8.270 nan 0.000 0.459 236 L N 2.247 123.493 121.223 0.038 0.000 2.436 236 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 236 L C -0.259 176.645 176.870 0.056 0.000 0.974 236 L CA -0.874 53.989 54.840 0.038 0.000 0.826 236 L CB 2.339 44.418 42.059 0.033 0.000 1.291 236 L HN 0.506 nan 8.230 nan 0.000 0.406 237 R N 2.506 123.037 120.500 0.051 0.000 2.368 237 R HA 0.684 5.024 4.340 -0.000 0.000 0.302 237 R C -1.462 174.886 176.300 0.079 0.000 1.002 237 R CA -0.619 55.522 56.100 0.067 0.000 0.929 237 R CB 1.348 31.674 30.300 0.043 0.000 1.073 237 R HN 0.408 nan 8.270 nan 0.000 0.464 238 L N 3.172 124.473 121.223 0.130 0.000 2.441 238 L HA 0.409 4.749 4.340 -0.000 0.000 0.270 238 L C -1.420 175.576 176.870 0.210 0.000 0.973 238 L CA 0.047 54.973 54.840 0.143 0.000 0.842 238 L CB 2.299 44.437 42.059 0.131 0.000 1.239 238 L HN 0.595 nan 8.230 nan 0.000 0.406 239 T N 6.419 121.058 114.554 0.140 0.000 2.842 239 T HA 0.569 4.919 4.350 -0.000 0.000 0.308 239 T C -0.164 174.613 174.700 0.128 0.000 1.041 239 T CA -0.256 61.920 62.100 0.127 0.000 0.964 239 T CB 0.441 69.346 68.868 0.061 0.000 0.972 239 T HN 0.408 nan 8.240 nan 0.000 0.460 240 L N 2.904 124.236 121.223 0.182 0.000 2.312 240 L HA 0.413 4.753 4.340 -0.000 0.000 0.281 240 L C 0.885 177.815 176.870 0.101 0.000 1.070 240 L CA -0.471 54.458 54.840 0.148 0.000 0.805 240 L CB 0.566 42.749 42.059 0.207 0.000 1.174 240 L HN 0.603 nan 8.230 nan 0.000 0.434 241 D N 2.109 122.553 120.400 0.075 0.000 3.059 241 D HA -0.204 4.436 4.640 -0.000 0.000 0.220 241 D C 1.183 177.506 176.300 0.038 0.000 1.169 241 D CA 1.479 55.512 54.000 0.055 0.000 0.902 241 D CB -0.719 40.118 40.800 0.062 0.000 1.116 241 D HN 1.052 nan 8.370 nan 0.000 0.417 242 G N -2.010 106.813 108.800 0.037 0.000 2.328 242 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.256 242 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.256 242 G C 1.197 176.102 174.900 0.009 0.000 1.014 242 G CA 1.804 46.917 45.100 0.022 0.000 0.620 242 G HN 1.355 nan 8.290 nan 0.000 0.530 243 V N -1.769 118.147 119.914 0.004 0.000 2.911 243 V HA 0.559 4.679 4.120 -0.000 0.000 0.237 243 V C 1.437 177.495 176.094 -0.060 0.000 1.156 243 V CA 0.799 63.085 62.300 -0.023 0.000 1.180 243 V CB -0.262 31.548 31.823 -0.021 0.000 0.932 243 V HN 0.385 nan 8.190 nan 0.000 0.483 244 L N 4.397 125.582 121.223 -0.064 0.000 2.342 244 L HA 0.450 4.789 4.340 -0.000 0.000 0.285 244 L C -2.291 174.466 176.870 -0.188 0.000 1.095 244 L CA -1.448 53.284 54.840 -0.180 0.000 0.843 244 L CB 0.291 42.263 42.059 -0.145 0.000 1.201 244 L HN 0.252 nan 8.230 nan 0.000 0.445 245 P HA 0.530 nan 4.420 nan 0.000 0.281 245 P C -1.069 175.986 177.300 -0.408 0.000 1.281 245 P CA -0.598 62.406 63.100 -0.160 0.000 0.811 245 P CB 1.173 32.811 31.700 -0.104 0.000 1.154 246 F N -1.370 118.584 119.950 0.006 0.000 2.623 246 F HA 0.299 4.826 4.527 -0.000 0.000 0.323 246 F C 0.008 175.822 175.800 0.023 0.000 1.158 246 F CA -0.377 57.634 58.000 0.018 0.000 1.030 246 F CB 2.081 41.102 39.000 0.034 0.000 1.280 246 F HN 0.157 nan 8.300 nan 0.000 0.474 247 E N 2.323 122.633 120.200 0.183 0.000 2.171 247 E HA 0.876 5.226 4.350 -0.000 0.000 0.271 247 E C -1.022 175.653 176.600 0.126 0.000 0.916 247 E CA -0.851 55.621 56.400 0.121 0.000 0.774 247 E CB 2.157 31.896 29.700 0.065 0.000 1.128 247 E HN 0.680 nan 8.360 nan 0.000 0.403 248 A N 3.837 126.719 122.820 0.104 0.000 2.590 248 A HA 0.507 4.827 4.320 -0.000 0.000 0.294 248 A C -2.833 174.794 177.584 0.072 0.000 1.046 248 A CA -1.282 50.809 52.037 0.090 0.000 0.684 248 A CB 1.207 20.271 19.000 0.106 0.000 1.279 248 A HN 0.395 nan 8.150 nan 0.000 0.415 249 P HA 0.335 nan 4.420 nan 0.000 0.272 249 P C -0.493 176.852 177.300 0.074 0.000 1.230 249 P CA -0.189 62.946 63.100 0.058 0.000 0.788 249 P CB 0.637 32.366 31.700 0.048 0.000 0.949 250 L N 2.960 124.233 121.223 0.082 0.000 2.325 250 L HA 0.273 4.613 4.340 -0.000 0.000 0.284 250 L C 0.390 177.378 176.870 0.196 0.000 1.089 250 L CA 0.619 55.534 54.840 0.125 0.000 0.836 250 L CB -0.336 41.776 42.059 0.087 0.000 1.184 250 L HN 0.509 nan 8.230 nan 0.000 0.444 251 T N 1.988 116.636 114.554 0.157 0.000 2.942 251 T HA 0.600 4.949 4.350 -0.000 0.000 0.289 251 T C -2.160 172.526 174.700 -0.023 0.000 1.044 251 T CA -1.829 60.286 62.100 0.026 0.000 1.023 251 T CB 1.600 70.445 68.868 -0.039 0.000 1.123 251 T HN 0.349 nan 8.240 nan 0.000 0.512 252 P HA 0.176 nan 4.420 nan 0.000 0.222 252 P C 0.477 177.633 177.300 -0.239 0.000 1.153 252 P CA 0.679 63.540 63.100 -0.399 0.000 0.798 252 P CB 0.253 31.550 31.700 -0.672 0.000 0.796 253 T N -3.409 110.956 114.554 -0.315 0.000 2.762 253 T HA 0.364 4.714 4.350 -0.000 0.000 0.301 253 T C -0.070 174.325 174.700 -0.508 0.000 1.299 253 T CA -0.571 61.210 62.100 -0.533 0.000 1.005 253 T CB 0.047 68.710 68.868 -0.342 0.000 1.377 253 T HN -0.345 nan 8.240 nan 0.000 0.504 254 F N 1.120 120.898 119.950 -0.287 0.000 2.186 254 F HA 0.155 4.682 4.527 -0.000 0.000 0.299 254 F C 2.687 178.404 175.800 -0.138 0.000 1.090 254 F CA 1.104 58.956 58.000 -0.247 0.000 1.307 254 F CB -0.773 38.063 39.000 -0.273 0.000 1.019 254 F HN 0.615 nan 8.300 nan 0.000 0.489 255 A N -0.292 122.554 122.820 0.045 0.000 2.119 255 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 255 A C 1.656 179.235 177.584 -0.009 0.000 1.153 255 A CA 1.319 53.366 52.037 0.017 0.000 0.692 255 A CB -0.654 18.347 19.000 0.002 0.000 0.799 255 A HN 0.226 nan 8.150 nan 0.000 0.458 256 D N 0.315 120.692 120.400 -0.038 0.000 2.350 256 D HA 0.014 4.654 4.640 -0.000 0.000 0.216 256 D C 1.796 178.091 176.300 -0.009 0.000 0.968 256 D CA 1.077 55.054 54.000 -0.039 0.000 0.894 256 D CB -0.126 40.630 40.800 -0.073 0.000 0.909 256 D HN 0.475 nan 8.370 nan 0.000 0.520 257 A N -0.125 122.701 122.820 0.010 0.000 2.206 257 A HA 0.422 4.742 4.320 -0.000 0.000 0.211 257 A C 1.586 179.189 177.584 0.031 0.000 1.158 257 A CA 1.249 53.305 52.037 0.032 0.000 0.761 257 A CB -0.069 18.964 19.000 0.055 0.000 0.801 257 A HN 0.310 nan 8.150 nan 0.000 0.473 258 G N -0.550 108.262 108.800 0.020 0.000 2.936 258 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.237 258 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.237 258 G C -0.314 174.598 174.900 0.019 0.000 1.403 258 G CA -0.080 45.031 45.100 0.018 0.000 1.011 258 G HN 0.368 nan 8.290 nan 0.000 0.568 259 E N 0.815 121.029 120.200 0.023 0.000 2.409 259 E HA 0.402 4.752 4.350 -0.000 0.000 0.257 259 E C 0.943 177.557 176.600 0.024 0.000 1.150 259 E CA -0.339 56.074 56.400 0.022 0.000 0.942 259 E CB 0.457 30.171 29.700 0.024 0.000 0.979 259 E HN 0.503 nan 8.360 nan 0.000 0.447 260 I N 0.773 121.353 120.570 0.017 0.000 2.710 260 I HA -0.028 4.142 4.170 -0.000 0.000 0.286 260 I C 1.517 177.649 176.117 0.025 0.000 1.181 260 I CA 1.338 62.647 61.300 0.014 0.000 1.430 260 I CB 0.048 38.052 38.000 0.005 0.000 1.367 260 I HN 0.808 nan 8.210 nan 0.000 0.577 261 G N 4.230 113.047 108.800 0.028 0.000 2.234 261 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.235 261 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.235 261 G C 0.276 175.220 174.900 0.072 0.000 0.997 261 G CA -0.434 44.695 45.100 0.047 0.000 0.623 261 G HN 0.567 nan 8.290 nan 0.000 0.514 262 N N 0.951 119.692 118.700 0.067 0.000 2.444 262 N HA 0.417 5.157 4.740 -0.000 0.000 0.255 262 N C 0.675 176.246 175.510 0.101 0.000 1.255 262 N CA -0.292 52.808 53.050 0.084 0.000 0.933 262 N CB 0.437 38.965 38.487 0.067 0.000 1.143 262 N HN 0.174 nan 8.380 nan 0.000 0.453 263 I N 1.103 121.748 120.570 0.125 0.000 2.471 263 I HA 0.171 4.341 4.170 -0.000 0.000 0.286 263 I C 0.465 176.653 176.117 0.119 0.000 1.079 263 I CA -0.496 60.885 61.300 0.136 0.000 1.398 263 I CB -0.336 37.782 38.000 0.196 0.000 1.403 263 I HN 0.400 nan 8.210 nan 0.000 0.530 264 A N 8.251 131.151 122.820 0.134 0.000 2.318 264 A HA 0.752 5.071 4.320 -0.000 0.000 0.317 264 A C -0.417 177.305 177.584 0.230 0.000 1.159 264 A CA -0.545 51.580 52.037 0.146 0.000 0.799 264 A CB 0.771 19.832 19.000 0.101 0.000 1.194 264 A HN 0.625 nan 8.150 nan 0.000 0.479 265 I N 3.342 124.026 120.570 0.189 0.000 2.336 265 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 265 I C -0.347 175.904 176.117 0.223 0.000 0.991 265 I CA -0.475 60.930 61.300 0.175 0.000 1.227 265 I CB 1.009 39.057 38.000 0.081 0.000 1.366 265 I HN 0.834 nan 8.210 nan 0.000 0.466 266 Y N 4.117 124.404 120.300 -0.022 0.000 2.744 266 Y HA 0.709 5.259 4.550 -0.000 0.000 0.330 266 Y C -1.809 174.067 175.900 -0.040 0.000 1.263 266 Y CA -1.445 56.635 58.100 -0.034 0.000 1.065 266 Y CB 1.177 39.535 38.460 -0.170 0.000 1.306 266 Y HN 0.206 nan 8.280 nan 0.000 0.459 267 L N 3.643 124.883 121.223 0.027 0.000 2.272 267 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 267 L C -0.521 176.327 176.870 -0.036 0.000 1.032 267 L CA -0.841 53.918 54.840 -0.134 0.000 0.810 267 L CB 1.153 43.144 42.059 -0.114 0.000 1.205 267 L HN 0.831 nan 8.230 nan 0.000 0.422 268 N N 0.906 119.471 118.700 -0.224 0.000 2.288 268 N HA -0.058 4.682 4.740 -0.000 0.000 0.237 268 N C 0.945 176.417 175.510 -0.063 0.000 1.311 268 N CA 0.003 52.999 53.050 -0.089 0.000 0.909 268 N CB 0.413 38.604 38.487 -0.493 0.000 1.167 268 N HN 0.513 nan 8.380 nan 0.000 0.476 269 S N -1.380 114.324 115.700 0.006 0.000 2.595 269 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 269 S C 0.521 175.137 174.600 0.026 0.000 0.974 269 S CA 0.065 58.295 58.200 0.051 0.000 0.942 269 S CB -0.326 62.956 63.200 0.136 0.000 0.766 269 S HN 0.558 nan 8.310 nan 0.000 0.536 270 R N 0.251 120.705 120.500 -0.076 0.000 2.546 270 R HA 0.385 4.725 4.340 -0.000 0.000 0.320 270 R C 1.420 177.763 176.300 0.072 0.000 1.021 270 R CA 0.267 56.382 56.100 0.025 0.000 1.088 270 R CB -0.711 29.588 30.300 -0.001 0.000 1.278 270 R HN 0.523 nan 8.270 nan 0.000 0.557 271 G N 0.721 109.475 108.800 -0.076 0.000 2.159 271 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.256 271 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.256 271 G C -0.404 174.193 174.900 -0.504 0.000 0.977 271 G CA 0.029 44.962 45.100 -0.277 0.000 0.652 271 G HN 0.333 nan 8.290 nan 0.000 0.531 272 Y N -0.793 119.352 120.300 -0.258 0.000 2.361 272 Y HA 0.626 5.176 4.550 -0.000 0.000 0.332 272 Y C 0.676 176.380 175.900 -0.327 0.000 1.101 272 Y CA -1.065 56.892 58.100 -0.238 0.000 1.137 272 Y CB 1.486 39.817 38.460 -0.215 0.000 1.207 272 Y HN 0.237 nan 8.280 nan 0.000 0.463 273 L N 2.845 123.997 121.223 -0.118 0.000 2.499 273 L HA 0.253 4.593 4.340 -0.000 0.000 0.273 273 L C -0.374 176.364 176.870 -0.220 0.000 1.195 273 L CA 1.029 55.755 54.840 -0.189 0.000 0.882 273 L CB -0.073 41.915 42.059 -0.118 0.000 1.133 273 L HN 0.635 nan 8.230 nan 0.000 0.483 274 S N 5.026 120.470 115.700 -0.427 0.000 2.638 274 S HA 0.724 5.194 4.470 -0.000 0.000 0.274 274 S C -1.172 173.186 174.600 -0.403 0.000 1.157 274 S CA -0.591 57.336 58.200 -0.454 0.000 0.826 274 S CB 1.722 64.454 63.200 -0.780 0.000 1.139 274 S HN 0.734 nan 8.310 nan 0.000 0.474 275 I N 0.525 121.049 120.570 -0.077 0.000 2.752 275 I HA 0.830 5.000 4.170 -0.000 0.000 0.295 275 I C -1.206 175.053 176.117 0.238 0.000 1.219 275 I CA -0.363 60.992 61.300 0.092 0.000 1.030 275 I CB 1.580 39.512 38.000 -0.114 0.000 1.259 275 I HN 0.907 nan 8.210 nan 0.000 0.423 276 A N 6.528 129.524 122.820 0.293 0.000 2.515 276 A HA 0.771 5.091 4.320 -0.000 0.000 0.299 276 A C -1.493 176.170 177.584 0.131 0.000 1.179 276 A CA -0.847 51.329 52.037 0.232 0.000 0.656 276 A CB 1.713 20.969 19.000 0.427 0.000 1.306 276 A HN 0.661 nan 8.150 nan 0.000 0.459 277 R N 0.420 120.963 120.500 0.072 0.000 2.668 277 R HA 0.352 4.692 4.340 -0.000 0.000 0.279 277 R C -0.880 175.431 176.300 0.019 0.000 0.976 277 R CA -0.956 55.180 56.100 0.060 0.000 0.978 277 R CB 1.178 31.504 30.300 0.044 0.000 1.133 277 R HN 0.712 nan 8.270 nan 0.000 0.484 278 N N 1.365 120.090 118.700 0.041 0.000 2.434 278 N HA 0.048 4.788 4.740 -0.000 0.000 0.273 278 N C -0.004 175.476 175.510 -0.050 0.000 1.210 278 N CA 0.823 53.882 53.050 0.015 0.000 0.992 278 N CB 0.107 38.620 38.487 0.045 0.000 1.355 278 N HN 0.759 nan 8.380 nan 0.000 0.495 279 A N 1.401 124.132 122.820 -0.149 0.000 2.969 279 A HA 0.026 4.346 4.320 -0.000 0.000 0.252 279 A C 0.182 177.719 177.584 -0.079 0.000 1.377 279 A CA 0.902 52.856 52.037 -0.139 0.000 0.859 279 A CB -1.967 16.980 19.000 -0.087 0.000 1.077 279 A HN 1.123 nan 8.150 nan 0.000 0.671 280 A N -0.726 122.051 122.820 -0.073 0.000 2.556 280 A HA 0.877 5.197 4.320 -0.000 0.000 0.294 280 A C 0.139 177.693 177.584 -0.051 0.000 1.091 280 A CA 0.479 52.493 52.037 -0.037 0.000 0.704 280 A CB 0.862 19.855 19.000 -0.010 0.000 1.300 280 A HN 1.811 nan 8.150 nan 0.000 0.406 281 S N -0.039 115.639 115.700 -0.037 0.000 2.548 281 S HA 0.334 4.804 4.470 -0.000 0.000 0.277 281 S C 0.657 175.188 174.600 -0.115 0.000 1.315 281 S CA -0.328 57.814 58.200 -0.097 0.000 1.050 281 S CB 0.507 63.676 63.200 -0.051 0.000 0.918 281 S HN 1.165 nan 8.310 nan 0.000 0.497 282 L N 6.015 127.157 121.223 -0.136 0.000 2.221 282 L HA 0.431 4.771 4.340 -0.000 0.000 0.202 282 L C 2.328 179.163 176.870 -0.057 0.000 1.074 282 L CA 1.900 56.713 54.840 -0.044 0.000 0.795 282 L CB -1.175 40.875 42.059 -0.015 0.000 0.960 282 L HN 0.821 nan 8.230 nan 0.000 0.458 283 A N -0.969 121.722 122.820 -0.215 0.000 1.898 283 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 283 A C 2.036 179.570 177.584 -0.082 0.000 1.181 283 A CA 1.746 53.680 52.037 -0.172 0.000 0.620 283 A CB -0.893 17.906 19.000 -0.335 0.000 0.819 283 A HN 0.522 nan 8.150 nan 0.000 0.442 284 Y N -0.087 120.156 120.300 -0.095 0.000 2.220 284 Y HA 0.012 4.562 4.550 -0.000 0.000 0.291 284 Y C -0.134 175.650 175.900 -0.194 0.000 1.129 284 Y CA 0.713 58.709 58.100 -0.174 0.000 1.161 284 Y CB -2.073 36.305 38.460 -0.138 0.000 0.997 284 Y HN 0.295 nan 8.280 nan 0.000 0.522 285 P HA -0.152 nan 4.420 nan 0.000 0.217 285 P C 0.601 177.827 177.300 -0.124 0.000 1.150 285 P CA 1.736 64.684 63.100 -0.253 0.000 0.832 285 P CB -0.142 31.162 31.700 -0.661 0.000 0.787 286 Y N -2.990 117.440 120.300 0.217 0.000 2.485 286 Y HA 0.195 4.745 4.550 -0.000 0.000 0.260 286 Y C 0.696 176.772 175.900 0.294 0.000 1.173 286 Y CA -0.751 57.485 58.100 0.226 0.000 1.252 286 Y CB -1.425 37.141 38.460 0.178 0.000 1.123 286 Y HN 0.146 nan 8.280 nan 0.000 0.524 287 H N -0.410 118.770 119.070 0.184 0.000 2.776 287 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 287 H C 0.074 175.490 175.328 0.146 0.000 1.161 287 H CA 0.366 56.506 56.048 0.154 0.000 1.147 287 H CB -1.508 28.325 29.762 0.119 0.000 1.366 287 H HN 0.270 nan 8.280 nan 0.000 0.397 288 L N 0.600 121.955 121.223 0.220 0.000 2.483 288 L HA 0.113 4.453 4.340 -0.000 0.000 0.275 288 L C 0.827 177.757 176.870 0.099 0.000 1.220 288 L CA 1.141 56.073 54.840 0.153 0.000 0.833 288 L CB 0.418 42.557 42.059 0.132 0.000 1.102 288 L HN 0.142 nan 8.230 nan 0.000 0.490 289 K N 0.938 121.384 120.400 0.077 0.000 2.532 289 K HA 0.228 4.548 4.320 -0.000 0.000 0.265 289 K C -1.007 175.612 176.600 0.030 0.000 0.948 289 K CA -0.876 55.446 56.287 0.058 0.000 0.842 289 K CB 2.607 35.152 32.500 0.074 0.000 1.392 289 K HN 0.632 nan 8.250 nan 0.000 0.436 290 E N 0.901 121.108 120.200 0.012 0.000 2.436 290 E HA 0.306 4.656 4.350 -0.000 0.000 0.262 290 E C 0.328 176.934 176.600 0.009 0.000 1.063 290 E CA 0.477 56.876 56.400 -0.001 0.000 0.944 290 E CB 0.407 30.096 29.700 -0.019 0.000 0.950 290 E HN 0.712 nan 8.360 nan 0.000 0.444 294 A N 1.117 123.963 122.820 0.043 0.000 2.476 294 A HA 0.809 5.129 4.320 -0.000 0.000 0.280 294 A C -0.612 176.998 177.584 0.043 0.000 1.081 294 A CA -0.553 51.514 52.037 0.049 0.000 0.753 294 A CB 1.267 20.294 19.000 0.045 0.000 1.248 294 A HN 0.882 nan 8.150 nan 0.000 0.424 295 R N 2.606 123.134 120.500 0.047 0.000 2.343 295 R HA 0.674 5.014 4.340 -0.000 0.000 0.320 295 R C -1.632 174.692 176.300 0.040 0.000 0.956 295 R CA -0.296 55.826 56.100 0.037 0.000 0.836 295 R CB 1.658 31.978 30.300 0.034 0.000 1.151 295 R HN 0.571 nan 8.270 nan 0.000 0.450 296 V N 4.187 124.118 119.914 0.027 0.000 2.815 296 V HA 0.586 4.705 4.120 -0.000 0.000 0.314 296 V C -1.265 174.838 176.094 0.015 0.000 1.064 296 V CA -0.263 62.051 62.300 0.023 0.000 0.952 296 V CB 2.001 33.830 31.823 0.010 0.000 1.020 296 V HN 1.009 nan 8.190 nan 0.000 0.439 297 E N 4.289 124.498 120.200 0.015 0.000 2.380 297 E HA 0.706 5.056 4.350 -0.000 0.000 0.281 297 E C -1.040 175.565 176.600 0.009 0.000 0.999 297 E CA -0.829 55.576 56.400 0.008 0.000 0.800 297 E CB 1.750 31.456 29.700 0.010 0.000 1.228 297 E HN 0.844 nan 8.360 nan 0.000 0.436 298 A N 0.000 122.821 122.820 0.002 0.000 2.254 298 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 298 A CA 0.000 52.039 52.037 0.003 0.000 0.836 298 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486