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 1tg3_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNH GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.169 175.328 -0.265 0.000 0.993 3 H CA 0.000 55.966 56.048 -0.136 0.000 1.023 3 H CB 0.000 29.673 29.762 -0.148 0.000 1.292 4 H N 2.375 121.299 119.070 -0.242 0.000 2.918 4 H HA 0.097 4.668 4.556 0.026 0.000 0.303 4 H C -0.122 175.100 175.328 -0.177 0.000 1.380 4 H CA -0.096 55.902 56.048 -0.083 0.000 1.134 4 H CB 1.422 31.137 29.762 -0.079 0.000 1.842 4 H HN 0.588 nan 8.280 nan 0.000 0.533 5 W N 1.315 122.680 121.300 0.108 0.000 2.187 5 W HA 0.457 5.154 4.660 0.062 0.000 0.348 5 W C -0.462 175.989 176.519 -0.112 0.000 1.282 5 W CA 0.322 57.655 57.345 -0.021 0.000 1.271 5 W CB -0.333 28.962 29.460 -0.274 0.000 1.170 5 W HN 0.681 nan 8.180 nan 0.000 0.583 6 G N 1.582 110.458 108.800 0.126 0.000 2.588 6 G HA2 0.387 4.362 3.960 0.025 0.000 0.281 6 G HA3 0.387 4.362 3.960 0.025 0.000 0.281 6 G C -1.890 172.901 174.900 -0.180 0.000 1.223 6 G CA -0.785 44.169 45.100 -0.242 0.000 0.871 6 G HN 0.466 nan 8.290 nan 0.000 0.492 7 Y N 0.829 121.054 120.300 -0.126 0.000 2.706 7 Y HA 0.469 5.027 4.550 0.012 0.000 0.255 7 Y C 1.491 177.291 175.900 -0.166 0.000 1.163 7 Y CA -0.145 57.902 58.100 -0.089 0.000 1.174 7 Y CB 1.002 39.411 38.460 -0.085 0.000 1.200 7 Y HN 0.668 nan 8.280 nan 0.000 0.544 8 G N 0.258 109.007 108.800 -0.086 0.000 2.563 8 G HA2 0.087 4.062 3.960 0.025 0.000 0.283 8 G HA3 0.087 4.062 3.960 0.025 0.000 0.283 8 G C 0.842 175.676 174.900 -0.108 0.000 1.309 8 G CA -0.459 44.586 45.100 -0.092 0.000 1.022 8 G HN 0.230 nan 8.290 nan 0.000 0.501 9 K N -1.228 119.051 120.400 -0.201 0.000 2.211 9 K HA -0.067 4.268 4.320 0.025 0.000 0.203 9 K C 1.431 177.823 176.600 -0.348 0.000 1.050 9 K CA 0.997 57.102 56.287 -0.303 0.000 0.945 9 K CB -0.056 32.172 32.500 -0.454 0.000 0.732 9 K HN 0.589 nan 8.250 nan 0.000 0.451 10 H N -0.739 118.289 119.070 -0.070 0.000 2.648 10 H HA 0.082 4.651 4.556 0.022 0.000 0.265 10 H C 0.368 175.412 175.328 -0.472 0.000 0.961 10 H CA 0.525 56.432 56.048 -0.235 0.000 1.185 10 H CB 0.552 30.231 29.762 -0.139 0.000 1.449 10 H HN 0.390 nan 8.280 nan 0.000 0.523 11 N N 0.083 118.695 118.700 -0.147 0.000 2.232 11 N HA 0.086 4.841 4.740 0.025 0.000 0.240 11 N C 0.806 176.424 175.510 0.179 0.000 1.307 11 N CA -0.012 53.010 53.050 -0.046 0.000 0.859 11 N CB -0.035 38.380 38.487 -0.118 0.000 1.260 11 N HN 0.039 nan 8.380 nan 0.000 0.501 12 G N 1.282 110.152 108.800 0.117 0.000 2.611 12 G HA2 0.266 4.241 3.960 0.025 0.000 0.273 12 G HA3 0.266 4.241 3.960 0.025 0.000 0.273 12 G C -1.450 173.157 174.900 -0.488 0.000 1.305 12 G CA -1.075 43.992 45.100 -0.055 0.000 1.010 12 G HN -0.061 nan 8.290 nan 0.000 0.509 13 P HA -0.172 nan 4.420 nan 0.000 0.217 13 P C 1.788 178.603 177.300 -0.807 0.000 1.151 13 P CA 1.684 63.720 63.100 -1.772 0.000 0.849 13 P CB 0.159 31.164 31.700 -1.158 0.000 0.787 14 E N -1.524 118.417 120.200 -0.432 0.000 2.338 14 E HA -0.209 4.156 4.350 0.025 0.000 0.197 14 E C 1.345 177.850 176.600 -0.158 0.000 1.007 14 E CA 1.378 57.626 56.400 -0.254 0.000 0.849 14 E CB -1.184 28.352 29.700 -0.273 0.000 0.774 14 E HN 0.488 nan 8.360 nan 0.000 0.506 15 H N -1.361 117.699 119.070 -0.017 0.000 2.639 15 H HA 0.053 4.624 4.556 0.026 0.000 0.267 15 H C 1.186 176.612 175.328 0.164 0.000 0.958 15 H CA 0.225 56.321 56.048 0.079 0.000 1.221 15 H CB -0.020 29.813 29.762 0.118 0.000 1.446 15 H HN 0.177 nan 8.280 nan 0.000 0.512 16 W N 2.040 123.443 121.300 0.173 0.000 2.313 16 W HA -0.191 4.485 4.660 0.026 0.000 0.293 16 W C 2.446 179.068 176.519 0.171 0.000 1.216 16 W CA 1.547 59.005 57.345 0.189 0.000 1.223 16 W CB -1.342 28.181 29.460 0.106 0.000 1.138 16 W HN 0.587 nan 8.180 nan 0.000 0.535 17 H N -0.880 118.390 119.070 0.333 0.000 2.489 17 H HA -0.038 4.534 4.556 0.026 0.000 0.295 17 H C 1.811 177.226 175.328 0.145 0.000 1.082 17 H CA 1.867 58.040 56.048 0.209 0.000 1.295 17 H CB -0.684 29.149 29.762 0.118 0.000 1.380 17 H HN 0.053 nan 8.280 nan 0.000 0.548 18 K N 0.028 120.163 120.400 -0.443 0.000 2.097 18 K HA -0.092 4.242 4.320 0.025 0.000 0.205 18 K C 1.124 177.637 176.600 -0.145 0.000 1.050 18 K CA 1.424 57.549 56.287 -0.270 0.000 0.938 18 K CB 0.197 32.548 32.500 -0.249 0.000 0.718 18 K HN 0.461 nan 8.250 nan 0.000 0.442 19 D N -0.893 119.408 120.400 -0.164 0.000 2.355 19 D HA 0.038 4.693 4.640 0.025 0.000 0.206 19 D C -0.378 175.427 176.300 -0.825 0.000 1.010 19 D CA 0.637 54.354 54.000 -0.473 0.000 0.875 19 D CB 0.532 40.994 40.800 -0.563 0.000 0.966 19 D HN 0.028 nan 8.370 nan 0.000 0.512 20 F N 0.105 120.071 119.950 0.026 0.000 2.686 20 F HA 0.302 4.842 4.527 0.022 0.000 0.365 20 F C -1.926 173.913 175.800 0.065 0.000 1.196 20 F CA -1.963 56.045 58.000 0.013 0.000 1.198 20 F CB 1.878 40.846 39.000 -0.052 0.000 1.454 20 F HN -0.266 nan 8.300 nan 0.000 0.539 21 P HA -0.214 nan 4.420 nan 0.000 0.217 21 P C 2.012 179.401 177.300 0.149 0.000 1.148 21 P CA 1.333 64.520 63.100 0.145 0.000 0.834 21 P CB 0.389 32.140 31.700 0.084 0.000 0.783 22 I N -1.215 119.444 120.570 0.148 0.000 3.010 22 I HA -0.199 3.986 4.170 0.025 0.000 0.271 22 I C 1.738 177.933 176.117 0.130 0.000 1.293 22 I CA 0.545 61.916 61.300 0.118 0.000 1.452 22 I CB -0.177 37.881 38.000 0.098 0.000 1.082 22 I HN -0.096 nan 8.210 nan 0.000 0.484 23 A N 0.477 123.406 122.820 0.182 0.000 2.076 23 A HA -0.195 4.140 4.320 0.025 0.000 0.220 23 A C 1.954 179.616 177.584 0.129 0.000 1.160 23 A CA 1.362 53.514 52.037 0.192 0.000 0.653 23 A CB -0.310 18.869 19.000 0.299 0.000 0.801 23 A HN 0.480 nan 8.150 nan 0.000 0.455 24 K N -0.099 120.363 120.400 0.103 0.000 2.498 24 K HA 0.232 4.567 4.320 0.025 0.000 0.207 24 K C 0.944 177.573 176.600 0.048 0.000 1.033 24 K CA 0.086 56.403 56.287 0.050 0.000 1.138 24 K CB 0.561 33.073 32.500 0.019 0.000 0.860 24 K HN 0.380 nan 8.250 nan 0.000 0.490 25 G N 1.066 109.905 108.800 0.065 0.000 2.631 25 G HA2 -0.066 3.909 3.960 0.025 0.000 0.271 25 G HA3 -0.066 3.909 3.960 0.025 0.000 0.271 25 G C 0.581 175.512 174.900 0.053 0.000 1.302 25 G CA -0.293 44.842 45.100 0.059 0.000 1.002 25 G HN 0.097 nan 8.290 nan 0.000 0.519 26 E N -0.543 119.689 120.200 0.054 0.000 2.385 26 E HA -0.017 4.348 4.350 0.025 0.000 0.194 26 E C 1.383 178.026 176.600 0.072 0.000 1.013 26 E CA 0.377 56.809 56.400 0.053 0.000 0.866 26 E CB 0.268 29.997 29.700 0.047 0.000 0.832 26 E HN 0.652 nan 8.360 nan 0.000 0.500 27 R N 0.582 121.138 120.500 0.094 0.000 2.701 27 R HA 0.275 4.630 4.340 0.025 0.000 0.281 27 R C -0.120 176.280 176.300 0.167 0.000 1.367 27 R CA -0.413 55.770 56.100 0.137 0.000 1.510 27 R CB 0.369 30.760 30.300 0.152 0.000 1.306 27 R HN -0.230 nan 8.270 nan 0.000 0.682 28 Q N 0.906 120.784 119.800 0.131 0.000 2.306 28 Q HA 0.388 4.743 4.340 0.025 0.000 0.241 28 Q C -0.425 175.661 176.000 0.142 0.000 0.948 28 Q CA -0.077 55.806 55.803 0.134 0.000 0.886 28 Q CB 2.071 30.865 28.738 0.093 0.000 1.227 28 Q HN 0.357 nan 8.270 nan 0.000 0.457 29 S N 1.881 117.667 115.700 0.143 0.000 2.599 29 S HA 0.656 5.141 4.470 0.025 0.000 0.294 29 S C -2.359 172.217 174.600 -0.041 0.000 1.094 29 S CA -1.113 57.108 58.200 0.036 0.000 0.931 29 S CB 2.131 65.361 63.200 0.050 0.000 1.093 29 S HN 0.456 nan 8.310 nan 0.000 0.488 30 P HA 0.516 nan 4.420 nan 0.000 0.282 30 P C -0.973 176.134 177.300 -0.322 0.000 1.287 30 P CA -0.412 62.337 63.100 -0.585 0.000 0.792 30 P CB 0.616 31.821 31.700 -0.824 0.000 1.163 31 V N -4.383 115.332 119.914 -0.332 0.000 3.181 31 V HA 0.565 4.699 4.120 0.025 0.000 0.308 31 V C -0.995 175.033 176.094 -0.110 0.000 1.214 31 V CA -1.084 61.092 62.300 -0.206 0.000 1.053 31 V CB 1.480 33.099 31.823 -0.341 0.000 1.069 31 V HN 0.463 nan 8.190 nan 0.000 0.441 32 D N 0.775 121.112 120.400 -0.106 0.000 2.264 32 D HA 0.470 5.125 4.640 0.025 0.000 0.250 32 D C -0.387 175.841 176.300 -0.120 0.000 1.113 32 D CA -0.251 53.704 54.000 -0.076 0.000 0.871 32 D CB 1.066 41.820 40.800 -0.076 0.000 1.167 32 D HN 0.666 nan 8.370 nan 0.000 0.447 33 I N 3.537 124.031 120.570 -0.126 0.000 2.291 33 I HA 0.113 4.298 4.170 0.025 0.000 0.292 33 I C 0.115 176.057 176.117 -0.291 0.000 1.064 33 I CA -0.496 60.650 61.300 -0.257 0.000 1.269 33 I CB 0.862 38.631 38.000 -0.384 0.000 1.418 33 I HN 0.378 nan 8.210 nan 0.000 0.485 34 D N 5.691 125.951 120.400 -0.233 0.000 2.365 34 D HA 0.015 4.670 4.640 0.025 0.000 0.237 34 D C 1.460 177.617 176.300 -0.238 0.000 1.190 34 D CA -0.135 53.763 54.000 -0.171 0.000 0.867 34 D CB 1.274 42.021 40.800 -0.089 0.000 1.050 34 D HN 0.664 nan 8.370 nan 0.000 0.491 35 T N 1.318 115.685 114.554 -0.312 0.000 2.929 35 T HA -0.194 4.171 4.350 0.025 0.000 0.271 35 T C 1.243 175.746 174.700 -0.329 0.000 1.085 35 T CA 1.206 63.086 62.100 -0.366 0.000 1.125 35 T CB -0.371 68.289 68.868 -0.348 0.000 0.874 35 T HN 0.502 nan 8.240 nan 0.000 0.494 36 H N -0.209 118.833 119.070 -0.047 0.000 2.553 36 H HA 0.293 4.864 4.556 0.025 0.000 0.265 36 H C 1.827 177.138 175.328 -0.029 0.000 0.964 36 H CA 0.870 56.904 56.048 -0.022 0.000 1.156 36 H CB 0.424 30.176 29.762 -0.017 0.000 1.411 36 H HN 0.342 nan 8.280 nan 0.000 0.558 37 T N -0.511 114.058 114.554 0.025 0.000 2.990 37 T HA 0.299 4.664 4.350 0.025 0.000 0.250 37 T C 1.049 175.738 174.700 -0.018 0.000 1.041 37 T CA 0.226 62.328 62.100 0.005 0.000 1.010 37 T CB 0.189 69.048 68.868 -0.014 0.000 1.003 37 T HN 0.345 nan 8.240 nan 0.000 0.499 38 A N 2.018 124.806 122.820 -0.053 0.000 2.477 38 A HA 0.444 4.779 4.320 0.025 0.000 0.246 38 A C 0.229 177.819 177.584 0.010 0.000 1.078 38 A CA -0.057 51.959 52.037 -0.034 0.000 0.770 38 A CB 0.176 19.125 19.000 -0.085 0.000 1.011 38 A HN 0.292 nan 8.150 nan 0.000 0.494 39 K N 1.919 122.338 120.400 0.031 0.000 2.185 39 K HA 0.323 4.658 4.320 0.025 0.000 0.269 39 K C -1.125 175.501 176.600 0.043 0.000 0.987 39 K CA -0.561 55.749 56.287 0.038 0.000 0.865 39 K CB 0.691 33.205 32.500 0.024 0.000 1.090 39 K HN 0.679 nan 8.250 nan 0.000 0.450 40 Y N 3.624 123.879 120.300 -0.075 0.000 2.465 40 Y HA 0.062 4.627 4.550 0.024 0.000 0.331 40 Y C -0.558 175.305 175.900 -0.062 0.000 1.102 40 Y CA -0.046 57.987 58.100 -0.111 0.000 1.358 40 Y CB 0.617 39.009 38.460 -0.114 0.000 1.213 40 Y HN 0.533 nan 8.280 nan 0.000 0.525 41 D N 8.719 128.735 120.400 -0.639 0.000 2.461 41 D HA 0.285 4.940 4.640 0.025 0.000 0.240 41 D C -2.198 173.639 176.300 -0.772 0.000 1.094 41 D CA -2.251 51.419 54.000 -0.549 0.000 0.868 41 D CB 1.946 42.607 40.800 -0.232 0.000 1.062 41 D HN 0.364 nan 8.370 nan 0.000 0.530 42 P HA -0.114 nan 4.420 nan 0.000 0.221 42 P C 1.166 178.340 177.300 -0.210 0.000 1.145 42 P CA 0.863 63.675 63.100 -0.479 0.000 0.795 42 P CB 0.271 31.835 31.700 -0.227 0.000 0.775 43 S N -1.927 113.666 115.700 -0.178 0.000 2.558 43 S HA 0.050 4.535 4.470 0.025 0.000 0.217 43 S C 0.741 175.307 174.600 -0.056 0.000 0.975 43 S CA -0.056 58.092 58.200 -0.087 0.000 0.912 43 S CB -0.977 62.185 63.200 -0.063 0.000 0.776 43 S HN 0.036 nan 8.310 nan 0.000 0.526 44 L N 2.535 123.712 121.223 -0.076 0.000 2.410 44 L HA 0.254 4.609 4.340 0.025 0.000 0.273 44 L C 0.429 177.320 176.870 0.036 0.000 1.144 44 L CA -0.152 54.690 54.840 0.003 0.000 0.863 44 L CB 0.573 42.634 42.059 0.004 0.000 1.140 44 L HN 0.174 nan 8.230 nan 0.000 0.463 45 K N 4.298 124.737 120.400 0.066 0.000 2.107 45 K HA 0.364 4.699 4.320 0.025 0.000 0.251 45 K C -2.281 174.388 176.600 0.114 0.000 1.012 45 K CA -1.631 54.691 56.287 0.059 0.000 0.920 45 K CB 0.328 32.844 32.500 0.026 0.000 1.033 45 K HN 0.280 nan 8.250 nan 0.000 0.478 46 P HA 0.073 nan 4.420 nan 0.000 0.274 46 P C -0.604 176.728 177.300 0.054 0.000 1.231 46 P CA -0.186 62.973 63.100 0.099 0.000 0.790 46 P CB 0.486 32.209 31.700 0.038 0.000 0.951 47 L N 1.223 122.473 121.223 0.045 0.000 2.439 47 L HA 0.200 4.555 4.340 0.025 0.000 0.269 47 L C 0.838 177.636 176.870 -0.120 0.000 1.179 47 L CA 0.362 55.135 54.840 -0.113 0.000 0.828 47 L CB 0.500 42.440 42.059 -0.198 0.000 1.106 47 L HN 0.358 nan 8.230 nan 0.000 0.467 48 S N 2.572 118.176 115.700 -0.159 0.000 2.601 48 S HA 0.466 4.951 4.470 0.025 0.000 0.312 48 S C -0.703 173.766 174.600 -0.219 0.000 1.107 48 S CA -0.666 57.444 58.200 -0.151 0.000 1.129 48 S CB 0.676 63.809 63.200 -0.111 0.000 0.982 48 S HN 0.278 nan 8.310 nan 0.000 0.469 49 V N 4.841 124.593 119.914 -0.270 0.000 2.328 49 V HA 0.480 4.615 4.120 0.025 0.000 0.278 49 V C 0.349 176.214 176.094 -0.381 0.000 1.021 49 V CA -0.598 61.431 62.300 -0.452 0.000 0.838 49 V CB 1.161 32.630 31.823 -0.591 0.000 0.999 49 V HN 0.802 nan 8.190 nan 0.000 0.447 50 S N 4.799 120.329 115.700 -0.283 0.000 2.505 50 S HA 0.463 4.948 4.470 0.025 0.000 0.280 50 S C -0.246 174.411 174.600 0.096 0.000 1.197 50 S CA -0.423 57.720 58.200 -0.094 0.000 1.138 50 S CB 0.014 63.191 63.200 -0.037 0.000 1.010 50 S HN 0.590 nan 8.310 nan 0.000 0.480 51 Y N 2.319 122.603 120.300 -0.027 0.000 2.584 51 Y HA 0.194 4.761 4.550 0.027 0.000 0.254 51 Y C 1.732 177.629 175.900 -0.005 0.000 1.177 51 Y CA -1.235 56.852 58.100 -0.021 0.000 1.216 51 Y CB -0.127 38.313 38.460 -0.032 0.000 1.172 51 Y HN 0.646 nan 8.280 nan 0.000 0.529 52 D N -0.675 119.805 120.400 0.134 0.000 2.218 52 D HA -0.164 4.491 4.640 0.025 0.000 0.204 52 D C 0.839 177.181 176.300 0.071 0.000 0.976 52 D CA 1.070 55.117 54.000 0.078 0.000 0.853 52 D CB 0.100 40.925 40.800 0.041 0.000 0.939 52 D HN 0.247 nan 8.370 nan 0.000 0.481 53 Q N 0.296 120.144 119.800 0.080 0.000 2.188 53 Q HA 0.367 4.722 4.340 0.025 0.000 0.212 53 Q C 0.125 176.179 176.000 0.090 0.000 0.846 53 Q CA -0.273 55.572 55.803 0.069 0.000 0.989 53 Q CB 0.908 29.678 28.738 0.054 0.000 1.114 53 Q HN 0.319 nan 8.270 nan 0.000 0.488 54 A N 1.079 123.966 122.820 0.110 0.000 2.540 54 A HA 0.246 4.581 4.320 0.025 0.000 0.239 54 A C 0.072 177.788 177.584 0.220 0.000 1.061 54 A CA 0.560 52.694 52.037 0.161 0.000 0.758 54 A CB 0.238 19.309 19.000 0.119 0.000 0.991 54 A HN 0.094 nan 8.150 nan 0.000 0.502 55 T N 2.577 117.303 114.554 0.288 0.000 2.991 55 T HA 0.425 4.790 4.350 0.025 0.000 0.347 55 T C 0.210 174.961 174.700 0.085 0.000 1.122 55 T CA -0.058 62.139 62.100 0.162 0.000 1.062 55 T CB 0.428 69.357 68.868 0.101 0.000 1.043 55 T HN 0.942 nan 8.240 nan 0.000 0.491 56 S N 3.112 118.731 115.700 -0.134 0.000 2.592 56 S HA 0.520 5.004 4.470 0.025 0.000 0.271 56 S C 0.816 175.261 174.600 -0.259 0.000 1.326 56 S CA -0.741 57.102 58.200 -0.595 0.000 1.024 56 S CB 0.899 63.780 63.200 -0.532 0.000 0.921 56 S HN 0.582 nan 8.310 nan 0.000 0.527 57 L N 0.365 121.443 121.223 -0.241 0.000 2.641 57 L HA 0.495 4.850 4.340 0.025 0.000 0.207 57 L C 1.135 177.978 176.870 -0.046 0.000 1.049 57 L CA -0.063 54.718 54.840 -0.099 0.000 0.866 57 L CB 0.207 42.228 42.059 -0.063 0.000 1.264 57 L HN 0.744 nan 8.230 nan 0.000 0.483 58 R N -0.111 120.354 120.500 -0.058 0.000 2.752 58 R HA 0.568 4.923 4.340 0.025 0.000 0.271 58 R C -2.090 174.157 176.300 -0.089 0.000 1.026 58 R CA -0.595 55.492 56.100 -0.021 0.000 0.901 58 R CB 2.756 33.035 30.300 -0.036 0.000 1.243 58 R HN -0.006 nan 8.270 nan 0.000 0.463 59 I N 4.110 124.598 120.570 -0.137 0.000 2.533 59 I HA 0.481 4.665 4.170 0.025 0.000 0.290 59 I C -1.613 174.408 176.117 -0.161 0.000 1.056 59 I CA -0.970 60.172 61.300 -0.262 0.000 1.057 59 I CB 1.677 39.318 38.000 -0.597 0.000 1.240 59 I HN 0.638 nan 8.210 nan 0.000 0.423 60 L N 4.930 126.099 121.223 -0.090 0.000 2.445 60 L HA 0.654 5.009 4.340 0.025 0.000 0.262 60 L C -1.509 175.348 176.870 -0.022 0.000 0.974 60 L CA -0.797 54.014 54.840 -0.047 0.000 0.822 60 L CB 1.901 43.958 42.059 -0.003 0.000 1.339 60 L HN 0.507 nan 8.230 nan 0.000 0.409 61 N N 1.232 119.907 118.700 -0.043 0.000 2.420 61 N HA 0.199 4.953 4.740 0.025 0.000 0.249 61 N C -0.044 175.450 175.510 -0.026 0.000 1.033 61 N CA -0.267 52.747 53.050 -0.060 0.000 0.944 61 N CB 0.648 39.105 38.487 -0.051 0.000 1.113 61 N HN 0.933 nan 8.380 nan 0.000 0.502 62 H N 2.044 121.144 119.070 0.050 0.000 2.520 62 H HA 0.395 4.955 4.556 0.007 0.000 0.284 62 H C 1.223 176.562 175.328 0.018 0.000 1.037 62 H CA 0.021 56.081 56.048 0.020 0.000 1.168 62 H CB 0.168 29.934 29.762 0.007 0.000 1.497 62 H HN 0.649 nan 8.280 nan 0.000 0.547 63 G N -0.712 108.139 108.800 0.086 0.000 2.317 63 G HA2 -0.430 3.545 3.960 0.025 0.000 0.227 63 G HA3 -0.430 3.545 3.960 0.025 0.000 0.227 63 G C 1.098 176.154 174.900 0.261 0.000 1.042 63 G CA 0.643 45.829 45.100 0.144 0.000 0.623 63 G HN 0.874 nan 8.290 nan 0.000 0.509 64 H N -0.596 118.654 119.070 0.299 0.000 2.750 64 H HA 0.931 5.502 4.556 0.025 0.000 0.263 64 H C 1.331 176.818 175.328 0.265 0.000 0.964 64 H CA 2.038 58.348 56.048 0.437 0.000 1.205 64 H CB 0.419 30.517 29.762 0.560 0.000 1.454 64 H HN 2.211 nan 8.280 nan 0.000 0.503 65 A N -0.721 122.040 122.820 -0.098 0.000 2.375 65 A HA 0.520 4.854 4.320 0.025 0.000 0.299 65 A C -1.775 175.559 177.584 -0.417 0.000 1.044 65 A CA -0.159 51.773 52.037 -0.174 0.000 0.585 65 A CB -0.407 18.518 19.000 -0.124 0.000 1.438 65 A HN 1.085 nan 8.150 nan 0.000 0.574 66 F N 0.193 120.045 119.950 -0.164 0.000 2.520 66 F HA 0.858 5.387 4.527 0.003 0.000 0.322 66 F C -0.606 175.148 175.800 -0.077 0.000 1.103 66 F CA -1.233 56.628 58.000 -0.231 0.000 0.926 66 F CB 1.366 40.236 39.000 -0.216 0.000 1.154 66 F HN 0.314 nan 8.300 nan 0.000 0.453 67 N N 2.033 120.775 118.700 0.069 0.000 2.399 67 N HA 0.486 5.241 4.740 0.025 0.000 0.295 67 N C -1.302 174.138 175.510 -0.117 0.000 1.048 67 N CA -0.699 52.364 53.050 0.021 0.000 0.886 67 N CB 2.418 40.966 38.487 0.100 0.000 1.185 67 N HN 0.550 nan 8.380 nan 0.000 0.487 68 V N 2.301 121.975 119.914 -0.401 0.000 2.318 68 V HA 0.210 4.345 4.120 0.025 0.000 0.271 68 V C 0.276 176.160 176.094 -0.351 0.000 1.030 68 V CA -0.602 61.367 62.300 -0.552 0.000 0.844 68 V CB 0.246 31.425 31.823 -1.074 0.000 1.015 68 V HN 0.528 nan 8.190 nan 0.000 0.460 69 E N 4.149 124.211 120.200 -0.230 0.000 2.313 69 E HA 0.578 4.943 4.350 0.025 0.000 0.272 69 E C -1.208 175.270 176.600 -0.204 0.000 1.038 69 E CA -0.290 56.059 56.400 -0.086 0.000 0.863 69 E CB 1.379 31.045 29.700 -0.057 0.000 1.060 69 E HN 0.481 nan 8.360 nan 0.000 0.402 70 F N 0.453 120.395 119.950 -0.014 0.000 2.579 70 F HA 0.171 4.713 4.527 0.025 0.000 0.324 70 F C 0.190 176.009 175.800 0.032 0.000 1.058 70 F CA -1.174 56.836 58.000 0.017 0.000 0.944 70 F CB 1.267 40.269 39.000 0.003 0.000 1.245 70 F HN 0.315 nan 8.300 nan 0.000 0.477 71 D N 1.292 121.822 120.400 0.216 0.000 2.339 71 D HA 0.100 4.755 4.640 0.025 0.000 0.256 71 D C -0.224 176.183 176.300 0.177 0.000 1.214 71 D CA -0.160 53.933 54.000 0.154 0.000 0.877 71 D CB 0.404 41.269 40.800 0.108 0.000 1.111 71 D HN 0.508 nan 8.370 nan 0.000 0.478 72 D N 1.305 121.825 120.400 0.200 0.000 2.755 72 D HA -0.018 4.636 4.640 0.025 0.000 0.257 72 D C 0.569 177.022 176.300 0.255 0.000 1.291 72 D CA -0.287 53.852 54.000 0.232 0.000 0.836 72 D CB -0.330 40.715 40.800 0.408 0.000 1.059 72 D HN 0.196 nan 8.370 nan 0.000 0.486 73 S N -1.168 114.635 115.700 0.173 0.000 2.558 73 S HA 0.099 4.584 4.470 0.025 0.000 0.217 73 S C 0.659 175.325 174.600 0.111 0.000 0.975 73 S CA -0.067 58.225 58.200 0.154 0.000 0.912 73 S CB 0.090 63.356 63.200 0.110 0.000 0.776 73 S HN 0.298 nan 8.310 nan 0.000 0.526 74 Q N -0.087 119.760 119.800 0.078 0.000 2.590 74 Q HA 0.319 4.674 4.340 0.025 0.000 0.295 74 Q C -1.840 174.162 176.000 0.004 0.000 0.973 74 Q CA -0.928 54.898 55.803 0.038 0.000 0.768 74 Q CB 0.960 29.721 28.738 0.038 0.000 1.479 74 Q HN 0.060 nan 8.270 nan 0.000 0.419 75 D N 1.654 122.044 120.400 -0.017 0.000 2.671 75 D HA 0.056 4.711 4.640 0.025 0.000 0.228 75 D C 0.238 176.539 176.300 0.001 0.000 1.102 75 D CA 0.441 54.420 54.000 -0.035 0.000 1.044 75 D CB 0.380 41.153 40.800 -0.044 0.000 1.113 75 D HN 0.302 nan 8.370 nan 0.000 0.480 76 K N 0.265 120.677 120.400 0.020 0.000 2.067 76 K HA 0.114 4.448 4.320 0.025 0.000 0.203 76 K C 0.810 177.448 176.600 0.064 0.000 1.048 76 K CA 0.509 56.824 56.287 0.046 0.000 0.954 76 K CB 0.528 33.068 32.500 0.065 0.000 0.737 76 K HN 0.105 nan 8.250 nan 0.000 0.444 77 A N 1.834 124.686 122.820 0.055 0.000 2.363 77 A HA 0.475 4.810 4.320 0.025 0.000 0.296 77 A C -0.541 177.137 177.584 0.158 0.000 1.237 77 A CA -0.694 51.412 52.037 0.115 0.000 0.773 77 A CB 0.728 19.664 19.000 -0.108 0.000 1.153 77 A HN 0.033 nan 8.150 nan 0.000 0.473 78 V N 0.466 120.499 119.914 0.200 0.000 3.040 78 V HA 0.914 5.049 4.120 0.025 0.000 0.312 78 V C -1.079 175.054 176.094 0.066 0.000 1.115 78 V CA -1.051 61.329 62.300 0.133 0.000 0.998 78 V CB 1.764 33.597 31.823 0.017 0.000 1.042 78 V HN 0.932 nan 8.190 nan 0.000 0.433 79 L N 2.420 123.630 121.223 -0.022 0.000 2.362 79 L HA 0.827 5.182 4.340 0.025 0.000 0.275 79 L C -0.314 176.465 176.870 -0.153 0.000 0.998 79 L CA 0.063 54.768 54.840 -0.224 0.000 0.820 79 L CB 1.428 43.137 42.059 -0.582 0.000 1.270 79 L HN 0.973 nan 8.230 nan 0.000 0.415 80 K N 2.738 123.039 120.400 -0.165 0.000 2.430 80 K HA 0.888 5.223 4.320 0.025 0.000 0.268 80 K C -0.286 176.229 176.600 -0.141 0.000 1.043 80 K CA -0.657 55.566 56.287 -0.107 0.000 0.899 80 K CB 1.627 34.090 32.500 -0.063 0.000 1.472 80 K HN 0.889 nan 8.250 nan 0.000 0.451 81 G N -0.073 108.669 108.800 -0.097 0.000 2.598 81 G HA2 0.087 4.062 3.960 0.025 0.000 0.244 81 G HA3 0.087 4.062 3.960 0.025 0.000 0.244 81 G C 0.479 175.307 174.900 -0.120 0.000 1.302 81 G CA 0.044 45.092 45.100 -0.086 0.000 0.903 81 G HN 1.346 nan 8.290 nan 0.000 0.575 82 G N -0.900 107.856 108.800 -0.073 0.000 2.574 82 G HA2 -0.022 3.953 3.960 0.025 0.000 0.286 82 G HA3 -0.022 3.953 3.960 0.025 0.000 0.286 82 G C -0.417 174.471 174.900 -0.021 0.000 1.212 82 G CA 1.595 46.657 45.100 -0.063 0.000 0.979 82 G HN 1.604 nan 8.290 nan 0.000 0.557 83 P HA 0.265 nan 4.420 nan 0.000 0.255 83 P C 0.685 177.948 177.300 -0.062 0.000 1.248 83 P CA 0.150 63.238 63.100 -0.021 0.000 0.807 83 P CB 0.026 31.732 31.700 0.009 0.000 1.150 84 L N 0.608 121.757 121.223 -0.123 0.000 2.395 84 L HA 0.332 4.687 4.340 0.025 0.000 0.269 84 L C 0.287 177.163 176.870 0.010 0.000 1.133 84 L CA -0.123 54.655 54.840 -0.102 0.000 0.812 84 L CB 0.344 42.245 42.059 -0.264 0.000 1.125 84 L HN -0.229 nan 8.230 nan 0.000 0.452 85 D N 2.583 123.041 120.400 0.097 0.000 2.453 85 D HA 0.565 5.219 4.640 0.025 0.000 0.238 85 D C 0.342 176.709 176.300 0.111 0.000 1.088 85 D CA 0.316 54.361 54.000 0.076 0.000 0.854 85 D CB 1.832 42.665 40.800 0.054 0.000 1.076 85 D HN 0.784 nan 8.370 nan 0.000 0.533 86 G N 1.753 110.592 108.800 0.065 0.000 2.483 86 G HA2 -0.105 3.870 3.960 0.025 0.000 0.521 86 G HA3 -0.105 3.870 3.960 0.025 0.000 0.521 86 G C -0.702 174.232 174.900 0.057 0.000 1.278 86 G CA -0.955 44.151 45.100 0.011 0.000 0.965 86 G HN 0.347 nan 8.290 nan 0.000 0.504 87 T N 0.765 115.283 114.554 -0.060 0.000 2.794 87 T HA 0.631 4.996 4.350 0.025 0.000 0.280 87 T C -1.172 173.439 174.700 -0.148 0.000 0.987 87 T CA 0.016 62.091 62.100 -0.041 0.000 0.993 87 T CB 1.166 69.974 68.868 -0.099 0.000 0.939 87 T HN 0.486 nan 8.240 nan 0.000 0.449 88 Y N 1.891 122.094 120.300 -0.161 0.000 2.328 88 Y HA 0.461 5.025 4.550 0.023 0.000 0.336 88 Y C 0.788 176.590 175.900 -0.164 0.000 0.960 88 Y CA -1.109 56.892 58.100 -0.165 0.000 1.134 88 Y CB 1.179 39.572 38.460 -0.112 0.000 1.166 88 Y HN 0.362 nan 8.280 nan 0.000 0.464 89 R N 2.657 122.973 120.500 -0.308 0.000 2.349 89 R HA 0.380 4.735 4.340 0.025 0.000 0.299 89 R C -0.870 175.333 176.300 -0.162 0.000 1.027 89 R CA -1.098 54.812 56.100 -0.317 0.000 0.958 89 R CB 1.147 31.038 30.300 -0.683 0.000 1.047 89 R HN 0.550 nan 8.270 nan 0.000 0.468 90 L N 4.153 125.326 121.223 -0.084 0.000 2.410 90 L HA 0.099 4.454 4.340 0.025 0.000 0.273 90 L C 0.530 177.315 176.870 -0.142 0.000 1.152 90 L CA 0.807 55.434 54.840 -0.354 0.000 0.855 90 L CB 0.549 42.255 42.059 -0.589 0.000 1.129 90 L HN 0.805 nan 8.230 nan 0.000 0.463 91 I N 2.338 122.891 120.570 -0.028 0.000 3.718 91 I HA 0.193 4.377 4.170 0.025 0.000 0.297 91 I C -0.373 175.823 176.117 0.131 0.000 1.220 91 I CA 0.039 61.422 61.300 0.139 0.000 1.381 91 I CB 0.291 38.416 38.000 0.209 0.000 1.238 91 I HN 0.900 nan 8.210 nan 0.000 0.448 92 Q N 0.517 120.362 119.800 0.075 0.000 2.702 92 Q HA 0.392 4.747 4.340 0.025 0.000 0.289 92 Q C -1.275 174.827 176.000 0.171 0.000 0.923 92 Q CA -0.792 55.099 55.803 0.147 0.000 0.787 92 Q CB 1.368 30.142 28.738 0.060 0.000 1.476 92 Q HN 0.158 nan 8.270 nan 0.000 0.402 93 F N -1.055 118.991 119.950 0.161 0.000 2.599 93 F HA 0.929 5.475 4.527 0.031 0.000 0.311 93 F C -0.971 174.824 175.800 -0.008 0.000 1.076 93 F CA -0.596 57.407 58.000 0.004 0.000 0.937 93 F CB 1.949 40.908 39.000 -0.067 0.000 1.282 93 F HN 0.884 nan 8.300 nan 0.000 0.460 94 H N -0.337 118.811 119.070 0.130 0.000 2.960 94 H HA 0.639 5.213 4.556 0.030 0.000 0.323 94 H C -2.266 172.893 175.328 -0.281 0.000 1.326 94 H CA -1.130 54.847 56.048 -0.120 0.000 1.124 94 H CB 1.690 31.403 29.762 -0.082 0.000 1.853 94 H HN 0.648 nan 8.280 nan 0.000 0.536 95 F N -0.299 119.581 119.950 -0.116 0.000 2.631 95 F HA 0.511 5.049 4.527 0.018 0.000 0.328 95 F C 0.150 175.958 175.800 0.014 0.000 1.067 95 F CA -0.679 57.358 58.000 0.062 0.000 0.969 95 F CB 1.738 40.961 39.000 0.371 0.000 1.332 95 F HN 0.422 nan 8.300 nan 0.000 0.490 96 H N -0.044 119.367 119.070 0.568 0.000 2.667 96 H HA 0.349 4.923 4.556 0.029 0.000 0.353 96 H C -1.520 174.106 175.328 0.496 0.000 1.072 96 H CA -0.922 55.315 56.048 0.315 0.000 1.214 96 H CB 2.012 31.917 29.762 0.237 0.000 1.600 96 H HN 0.813 nan 8.280 nan 0.000 0.527 97 W N 1.682 123.212 121.300 0.384 0.000 3.018 97 W HA 0.705 5.369 4.660 0.006 0.000 0.352 97 W C -0.711 176.000 176.519 0.320 0.000 1.230 97 W CA -1.331 56.191 57.345 0.294 0.000 1.162 97 W CB 0.509 30.134 29.460 0.273 0.000 1.483 97 W HN 0.683 nan 8.180 nan 0.000 0.584 98 G N -0.316 108.753 108.800 0.448 0.000 2.820 98 G HA2 0.432 4.407 3.960 0.025 0.000 0.291 98 G HA3 0.432 4.407 3.960 0.025 0.000 0.291 98 G C 0.171 175.295 174.900 0.373 0.000 1.323 98 G CA -0.420 44.909 45.100 0.382 0.000 1.055 98 G HN 0.904 nan 8.290 nan 0.000 0.520 99 S N -1.539 114.338 115.700 0.295 0.000 2.501 99 S HA 0.307 4.792 4.470 0.025 0.000 0.220 99 S C 0.627 175.330 174.600 0.171 0.000 0.997 99 S CA 0.054 58.391 58.200 0.229 0.000 0.919 99 S CB -0.278 63.037 63.200 0.192 0.000 0.778 99 S HN 0.304 nan 8.310 nan 0.000 0.523 100 L N 0.720 122.037 121.223 0.157 0.000 2.376 100 L HA 0.492 4.847 4.340 0.025 0.000 0.258 100 L C -0.141 176.777 176.870 0.081 0.000 1.013 100 L CA -0.922 53.979 54.840 0.101 0.000 0.822 100 L CB 1.597 43.706 42.059 0.083 0.000 1.388 100 L HN -0.189 nan 8.230 nan 0.000 0.413 101 D N 1.244 121.673 120.400 0.048 0.000 2.309 101 D HA -0.087 4.568 4.640 0.025 0.000 0.212 101 D C 1.735 178.037 176.300 0.004 0.000 0.968 101 D CA 1.255 55.273 54.000 0.029 0.000 0.882 101 D CB 0.085 40.894 40.800 0.014 0.000 0.918 101 D HN 0.819 nan 8.370 nan 0.000 0.503 102 G N -0.114 108.682 108.800 -0.006 0.000 2.848 102 G HA2 -0.038 3.937 3.960 0.025 0.000 0.208 102 G HA3 -0.038 3.937 3.960 0.025 0.000 0.208 102 G C 0.488 175.334 174.900 -0.089 0.000 1.152 102 G CA 0.056 45.128 45.100 -0.046 0.000 0.789 102 G HN 0.373 nan 8.290 nan 0.000 0.531 103 Q N -3.461 116.289 119.800 -0.084 0.000 2.590 103 Q HA 0.611 4.966 4.340 0.025 0.000 0.295 103 Q C 0.096 175.948 176.000 -0.245 0.000 0.973 103 Q CA -0.530 55.128 55.803 -0.241 0.000 0.768 103 Q CB 1.518 30.146 28.738 -0.183 0.000 1.479 103 Q HN 0.347 nan 8.270 nan 0.000 0.419 104 G N 0.514 108.934 108.800 -0.633 0.000 3.505 104 G HA2 -0.158 3.817 3.960 0.025 0.000 0.210 104 G HA3 -0.158 3.817 3.960 0.025 0.000 0.210 104 G C 0.069 174.823 174.900 -0.244 0.000 1.047 104 G CA 0.086 44.973 45.100 -0.355 0.000 0.884 104 G HN 1.115 nan 8.290 nan 0.000 0.434 105 S N 0.556 116.171 115.700 -0.142 0.000 2.593 105 S HA 0.582 5.067 4.470 0.025 0.000 0.269 105 S C 0.845 175.467 174.600 0.036 0.000 1.334 105 S CA 0.629 58.910 58.200 0.135 0.000 1.015 105 S CB 2.030 65.470 63.200 0.400 0.000 0.912 105 S HN 0.379 nan 8.310 nan 0.000 0.541 106 E N 0.688 121.008 120.200 0.201 0.000 2.079 106 E HA 0.035 4.400 4.350 0.025 0.000 0.191 106 E C -0.066 176.565 176.600 0.052 0.000 0.961 106 E CA 0.522 56.995 56.400 0.121 0.000 0.823 106 E CB -0.180 29.544 29.700 0.040 0.000 0.789 106 E HN 0.768 nan 8.360 nan 0.000 0.459 107 H N 0.563 119.773 119.070 0.233 0.000 2.607 107 H HA 0.167 4.737 4.556 0.024 0.000 0.367 107 H C 0.058 175.561 175.328 0.291 0.000 1.181 107 H CA 0.417 56.612 56.048 0.246 0.000 1.402 107 H CB 1.007 30.970 29.762 0.334 0.000 1.474 107 H HN 0.017 nan 8.280 nan 0.000 0.596 108 T N -1.297 113.402 114.554 0.241 0.000 2.906 108 T HA 0.598 4.963 4.350 0.025 0.000 0.295 108 T C -0.953 173.746 174.700 -0.001 0.000 1.075 108 T CA -1.013 61.110 62.100 0.039 0.000 1.005 108 T CB 1.190 70.029 68.868 -0.047 0.000 1.136 108 T HN 0.274 nan 8.240 nan 0.000 0.498 109 V N 2.431 122.278 119.914 -0.112 0.000 2.350 109 V HA 0.360 4.495 4.120 0.025 0.000 0.285 109 V C -0.480 175.532 176.094 -0.138 0.000 1.014 109 V CA -0.603 61.615 62.300 -0.135 0.000 0.831 109 V CB 0.738 32.517 31.823 -0.073 0.000 1.000 109 V HN 1.122 nan 8.190 nan 0.000 0.433 110 D N 5.009 125.328 120.400 -0.135 0.000 2.689 110 D HA -0.175 4.479 4.640 0.025 0.000 0.237 110 D C 1.056 177.304 176.300 -0.087 0.000 1.148 110 D CA 0.904 54.850 54.000 -0.090 0.000 0.656 110 D CB -0.431 40.334 40.800 -0.058 0.000 1.050 110 D HN 0.844 nan 8.370 nan 0.000 0.426 111 K N -2.755 117.588 120.400 -0.094 0.000 3.547 111 K HA -0.273 4.062 4.320 0.025 0.000 0.309 111 K C 0.597 177.117 176.600 -0.134 0.000 1.324 111 K CA 1.411 57.642 56.287 -0.093 0.000 0.988 111 K CB -1.348 31.110 32.500 -0.070 0.000 1.261 111 K HN 0.595 nan 8.250 nan 0.000 0.444 112 K N 2.481 122.772 120.400 -0.181 0.000 2.339 112 K HA 0.129 4.464 4.320 0.025 0.000 0.286 112 K C -0.361 176.018 176.600 -0.370 0.000 1.050 112 K CA 0.079 56.194 56.287 -0.286 0.000 0.956 112 K CB 0.549 32.836 32.500 -0.354 0.000 0.990 112 K HN -0.010 nan 8.250 nan 0.000 0.475 113 K N 3.272 123.454 120.400 -0.363 0.000 2.130 113 K HA 0.215 4.549 4.320 0.025 0.000 0.268 113 K C -0.950 175.393 176.600 -0.429 0.000 0.983 113 K CA -0.655 55.432 56.287 -0.333 0.000 0.893 113 K CB 0.928 33.252 32.500 -0.294 0.000 1.066 113 K HN 0.395 nan 8.250 nan 0.000 0.450 114 Y N -0.362 119.832 120.300 -0.177 0.000 2.568 114 Y HA 0.239 4.803 4.550 0.024 0.000 0.327 114 Y C 1.214 177.093 175.900 -0.034 0.000 1.163 114 Y CA -0.317 57.730 58.100 -0.087 0.000 1.219 114 Y CB 1.437 39.883 38.460 -0.023 0.000 1.308 114 Y HN 0.743 nan 8.280 nan 0.000 0.503 115 A N 0.980 123.917 122.820 0.196 0.000 2.015 115 A HA 0.369 4.703 4.320 0.025 0.000 0.219 115 A C 0.732 178.431 177.584 0.191 0.000 1.163 115 A CA 1.646 53.760 52.037 0.128 0.000 0.646 115 A CB -0.506 18.550 19.000 0.094 0.000 0.806 115 A HN 0.768 nan 8.150 nan 0.000 0.448 116 A N -1.758 121.224 122.820 0.270 0.000 2.586 116 A HA 0.657 4.992 4.320 0.025 0.000 0.290 116 A C -1.053 176.770 177.584 0.398 0.000 1.086 116 A CA -0.248 52.006 52.037 0.361 0.000 0.665 116 A CB 0.689 19.908 19.000 0.365 0.000 1.279 116 A HN 0.211 nan 8.150 nan 0.000 0.423 117 E N 0.040 120.490 120.200 0.417 0.000 2.278 117 E HA 0.508 4.873 4.350 0.025 0.000 0.272 117 E C -1.992 174.700 176.600 0.153 0.000 0.890 117 E CA -0.648 55.919 56.400 0.277 0.000 0.770 117 E CB 1.755 31.607 29.700 0.253 0.000 1.212 117 E HN 0.773 nan 8.360 nan 0.000 0.415 118 L N 4.611 125.855 121.223 0.035 0.000 2.289 118 L HA 0.427 4.782 4.340 0.025 0.000 0.285 118 L C -1.470 175.326 176.870 -0.124 0.000 1.049 118 L CA -0.063 54.614 54.840 -0.273 0.000 0.804 118 L CB 0.971 42.842 42.059 -0.313 0.000 1.195 118 L HN 0.626 nan 8.230 nan 0.000 0.428 119 H N 5.511 124.402 119.070 -0.297 0.000 2.646 119 H HA 0.469 5.040 4.556 0.024 0.000 0.328 119 H C -1.082 174.133 175.328 -0.190 0.000 0.998 119 H CA -0.852 55.089 56.048 -0.179 0.000 1.225 119 H CB 1.459 31.115 29.762 -0.177 0.000 1.457 119 H HN 0.498 nan 8.280 nan 0.000 0.505 120 L N 4.652 125.913 121.223 0.063 0.000 2.262 120 L HA 0.258 4.613 4.340 0.025 0.000 0.288 120 L C -0.430 176.450 176.870 0.016 0.000 1.035 120 L CA -0.660 54.202 54.840 0.037 0.000 0.820 120 L CB 1.190 43.304 42.059 0.090 0.000 1.204 120 L HN 0.365 nan 8.230 nan 0.000 0.424 121 V N 2.905 122.800 119.914 -0.031 0.000 2.432 121 V HA 0.345 4.480 4.120 0.025 0.000 0.275 121 V C -0.445 175.611 176.094 -0.063 0.000 1.043 121 V CA -0.585 61.746 62.300 0.051 0.000 0.925 121 V CB 0.816 32.745 31.823 0.176 0.000 0.985 121 V HN 0.625 nan 8.190 nan 0.000 0.466 122 H N 3.391 122.554 119.070 0.155 0.000 2.690 122 H HA 0.637 5.210 4.556 0.027 0.000 0.368 122 H C -0.722 174.848 175.328 0.403 0.000 1.150 122 H CA -0.703 55.465 56.048 0.200 0.000 1.174 122 H CB 1.560 31.393 29.762 0.118 0.000 1.684 122 H HN 0.784 nan 8.280 nan 0.000 0.538 123 W N 1.152 122.682 121.300 0.384 0.000 2.761 123 W HA 0.430 5.104 4.660 0.024 0.000 0.340 123 W C -0.672 175.849 176.519 0.003 0.000 1.072 123 W CA -0.917 56.591 57.345 0.271 0.000 1.215 123 W CB 0.970 30.600 29.460 0.284 0.000 1.420 123 W HN 0.453 nan 8.180 nan 0.000 0.519 124 N N 3.226 121.894 118.700 -0.054 0.000 2.427 124 N HA -0.014 4.741 4.740 0.025 0.000 0.269 124 N C 0.676 176.107 175.510 -0.131 0.000 1.235 124 N CA 0.585 53.258 53.050 -0.627 0.000 0.934 124 N CB 0.828 39.004 38.487 -0.517 0.000 1.121 124 N HN 0.541 nan 8.380 nan 0.000 0.480 128 Y N 0.828 121.179 120.300 0.084 0.000 2.461 128 Y HA 0.293 4.858 4.550 0.025 0.000 0.277 128 Y C 1.624 177.569 175.900 0.075 0.000 1.182 128 Y CA 0.824 58.962 58.100 0.064 0.000 1.276 128 Y CB 0.837 39.312 38.460 0.026 0.000 1.087 128 Y HN 0.430 nan 8.280 nan 0.000 0.519 129 G N 0.714 109.680 108.800 0.278 0.000 2.609 129 G HA2 -0.370 3.605 3.960 0.025 0.000 0.235 129 G HA3 -0.370 3.605 3.960 0.025 0.000 0.235 129 G C -0.034 174.909 174.900 0.072 0.000 1.177 129 G CA 0.842 46.068 45.100 0.210 0.000 0.707 129 G HN 0.531 nan 8.290 nan 0.000 0.513 130 D N -2.244 118.000 120.400 -0.259 0.000 2.599 130 D HA 0.550 5.205 4.640 0.025 0.000 0.252 130 D C 0.519 176.251 176.300 -0.945 0.000 1.232 130 D CA -0.278 53.250 54.000 -0.787 0.000 0.819 130 D CB -0.019 40.578 40.800 -0.338 0.000 1.401 130 D HN 0.256 nan 8.370 nan 0.000 0.429 131 F N 1.152 120.304 119.950 -1.330 0.000 2.126 131 F HA 0.032 4.576 4.527 0.028 0.000 0.299 131 F C 2.177 177.737 175.800 -0.399 0.000 1.096 131 F CA 2.535 60.006 58.000 -0.881 0.000 1.255 131 F CB -0.489 38.108 39.000 -0.672 0.000 0.997 131 F HN 0.543 nan 8.300 nan 0.000 0.479 132 G N 0.355 108.990 108.800 -0.275 0.000 2.442 132 G HA2 -0.254 3.721 3.960 0.025 0.000 0.219 132 G HA3 -0.254 3.721 3.960 0.025 0.000 0.219 132 G C 1.752 176.481 174.900 -0.285 0.000 1.141 132 G CA 0.857 45.812 45.100 -0.241 0.000 0.763 132 G HN 0.221 nan 8.290 nan 0.000 0.554 133 K N 0.816 121.062 120.400 -0.256 0.000 2.116 133 K HA 0.199 4.534 4.320 0.025 0.000 0.203 133 K C 2.854 179.260 176.600 -0.324 0.000 1.052 133 K CA 0.968 57.124 56.287 -0.218 0.000 0.952 133 K CB -0.747 31.691 32.500 -0.103 0.000 0.729 133 K HN 0.250 nan 8.250 nan 0.000 0.446 134 A N 1.737 124.369 122.820 -0.313 0.000 1.940 134 A HA -0.138 4.196 4.320 0.025 0.000 0.219 134 A C 2.286 179.641 177.584 -0.382 0.000 1.176 134 A CA 1.994 53.855 52.037 -0.293 0.000 0.631 134 A CB -0.869 18.113 19.000 -0.031 0.000 0.814 134 A HN 0.159 nan 8.150 nan 0.000 0.446 135 V N -2.693 116.929 119.914 -0.488 0.000 3.078 135 V HA -0.166 3.969 4.120 0.025 0.000 0.265 135 V C 1.551 177.479 176.094 -0.275 0.000 1.122 135 V CA 1.927 63.984 62.300 -0.405 0.000 1.141 135 V CB -1.038 30.489 31.823 -0.494 0.000 0.735 135 V HN 0.634 nan 8.190 nan 0.000 0.498 136 Q N -0.061 119.563 119.800 -0.293 0.000 2.360 136 Q HA 0.217 4.572 4.340 0.025 0.000 0.202 136 Q C 0.044 175.895 176.000 -0.248 0.000 0.915 136 Q CA 0.054 55.721 55.803 -0.227 0.000 0.943 136 Q CB 0.321 28.937 28.738 -0.204 0.000 1.064 136 Q HN 0.630 nan 8.270 nan 0.000 0.511 137 Q N 0.297 119.902 119.800 -0.326 0.000 2.345 137 Q HA 0.206 4.561 4.340 0.025 0.000 0.268 137 Q C -1.898 174.019 176.000 -0.139 0.000 1.054 137 Q CA -2.213 53.401 55.803 -0.315 0.000 0.835 137 Q CB 1.382 29.690 28.738 -0.716 0.000 1.339 137 Q HN -0.075 nan 8.270 nan 0.000 0.447 138 P HA -0.128 nan 4.420 nan 0.000 0.222 138 P C 0.108 177.438 177.300 0.051 0.000 1.147 138 P CA 1.267 64.372 63.100 0.009 0.000 0.790 138 P CB 0.437 32.154 31.700 0.027 0.000 0.780 139 D N -1.482 118.976 120.400 0.098 0.000 2.696 139 D HA 0.136 4.791 4.640 0.025 0.000 0.269 139 D C 1.493 177.972 176.300 0.299 0.000 1.319 139 D CA -0.480 53.635 54.000 0.191 0.000 0.826 139 D CB -0.804 40.126 40.800 0.216 0.000 1.086 139 D HN 0.003 nan 8.370 nan 0.000 0.481 140 G N 0.321 109.219 108.800 0.164 0.000 2.408 140 G HA2 0.128 4.103 3.960 0.025 0.000 0.215 140 G HA3 0.128 4.103 3.960 0.025 0.000 0.215 140 G C 0.682 175.753 174.900 0.285 0.000 1.156 140 G CA 0.329 45.529 45.100 0.166 0.000 0.793 140 G HN 0.284 nan 8.290 nan 0.000 0.535 141 L N -0.319 121.047 121.223 0.238 0.000 2.323 141 L HA 0.751 5.106 4.340 0.025 0.000 0.265 141 L C -0.641 176.294 176.870 0.108 0.000 1.012 141 L CA -1.165 53.834 54.840 0.265 0.000 0.820 141 L CB 2.482 44.600 42.059 0.099 0.000 1.334 141 L HN 0.030 nan 8.230 nan 0.000 0.427 142 A N 1.867 124.693 122.820 0.009 0.000 2.375 142 A HA 0.711 5.046 4.320 0.025 0.000 0.291 142 A C -1.084 176.352 177.584 -0.248 0.000 1.160 142 A CA -0.419 51.406 52.037 -0.354 0.000 0.747 142 A CB 1.353 19.874 19.000 -0.799 0.000 1.170 142 A HN 0.332 nan 8.150 nan 0.000 0.458 143 V N 3.262 122.878 119.914 -0.497 0.000 2.398 143 V HA 0.400 4.535 4.120 0.025 0.000 0.286 143 V C -0.390 175.499 176.094 -0.341 0.000 1.026 143 V CA -0.575 61.441 62.300 -0.473 0.000 0.868 143 V CB 1.404 32.571 31.823 -1.094 0.000 0.982 143 V HN 0.799 nan 8.190 nan 0.000 0.443 144 L N 4.913 126.085 121.223 -0.085 0.000 2.265 144 L HA 0.780 5.135 4.340 0.025 0.000 0.288 144 L C 0.565 177.476 176.870 0.069 0.000 1.058 144 L CA 0.413 55.232 54.840 -0.035 0.000 0.809 144 L CB 0.871 42.938 42.059 0.013 0.000 1.179 144 L HN 0.730 nan 8.230 nan 0.000 0.429 145 G N 6.351 115.210 108.800 0.099 0.000 2.372 145 G HA2 0.646 4.621 3.960 0.025 0.000 0.323 145 G HA3 0.646 4.621 3.960 0.025 0.000 0.323 145 G C -0.972 173.861 174.900 -0.112 0.000 1.152 145 G CA -0.418 44.766 45.100 0.139 0.000 0.906 145 G HN 0.575 nan 8.290 nan 0.000 0.460 146 I N 1.587 122.079 120.570 -0.130 0.000 2.466 146 I HA 0.338 4.523 4.170 0.025 0.000 0.289 146 I C -0.830 175.171 176.117 -0.193 0.000 1.026 146 I CA -0.684 60.506 61.300 -0.183 0.000 1.078 146 I CB 2.121 40.084 38.000 -0.062 0.000 1.249 146 I HN 0.245 nan 8.210 nan 0.000 0.429 147 F N 5.819 125.731 119.950 -0.064 0.000 2.389 147 F HA 0.440 4.981 4.527 0.024 0.000 0.337 147 F C -0.071 175.640 175.800 -0.148 0.000 1.112 147 F CA -0.447 57.433 58.000 -0.199 0.000 1.192 147 F CB 0.730 39.268 39.000 -0.770 0.000 1.185 147 F HN 0.149 nan 8.300 nan 0.000 0.552 148 L N 3.147 124.481 121.223 0.186 0.000 2.341 148 L HA 0.461 4.816 4.340 0.025 0.000 0.278 148 L C -0.407 176.576 176.870 0.188 0.000 1.005 148 L CA -0.665 54.266 54.840 0.150 0.000 0.818 148 L CB 1.771 43.926 42.059 0.161 0.000 1.259 148 L HN 0.604 nan 8.230 nan 0.000 0.418 149 K N 1.955 122.449 120.400 0.156 0.000 2.328 149 K HA 0.802 5.137 4.320 0.025 0.000 0.246 149 K C -1.227 175.425 176.600 0.087 0.000 0.955 149 K CA -0.917 55.486 56.287 0.193 0.000 0.817 149 K CB 2.031 34.679 32.500 0.247 0.000 1.208 149 K HN 0.169 nan 8.250 nan 0.000 0.432 150 V N 1.945 121.894 119.914 0.060 0.000 2.461 150 V HA 0.475 4.610 4.120 0.025 0.000 0.275 150 V C 0.591 176.695 176.094 0.017 0.000 1.047 150 V CA 0.734 63.044 62.300 0.016 0.000 0.955 150 V CB 0.284 32.107 31.823 0.001 0.000 0.988 150 V HN 1.112 nan 8.190 nan 0.000 0.471 151 G N 3.618 112.422 108.800 0.006 0.000 3.183 151 G HA2 0.192 4.167 3.960 0.025 0.000 0.140 151 G HA3 0.192 4.167 3.960 0.025 0.000 0.140 151 G C -0.238 174.662 174.900 0.001 0.000 1.209 151 G CA -0.113 44.992 45.100 0.008 0.000 1.438 151 G HN 0.541 nan 8.290 nan 0.000 0.700 152 S N 0.834 116.538 115.700 0.005 0.000 2.592 152 S HA 0.625 5.110 4.470 0.025 0.000 0.271 152 S C 0.661 175.260 174.600 -0.000 0.000 1.326 152 S CA 0.216 58.417 58.200 0.003 0.000 1.024 152 S CB 1.279 64.483 63.200 0.007 0.000 0.921 152 S HN 1.139 nan 8.310 nan 0.000 0.527 153 A N 1.857 124.675 122.820 -0.002 0.000 2.386 153 A HA 0.442 4.777 4.320 0.025 0.000 0.248 153 A C 0.118 177.710 177.584 0.012 0.000 1.082 153 A CA -0.165 51.870 52.037 -0.003 0.000 0.789 153 A CB 0.074 19.073 19.000 -0.002 0.000 1.025 153 A HN 0.572 nan 8.150 nan 0.000 0.490 154 K N 2.486 122.898 120.400 0.021 0.000 2.334 154 K HA 0.464 4.799 4.320 0.025 0.000 0.265 154 K C -2.319 174.320 176.600 0.064 0.000 1.039 154 K CA -2.173 54.142 56.287 0.045 0.000 0.920 154 K CB 1.149 33.686 32.500 0.061 0.000 1.160 154 K HN 0.279 nan 8.250 nan 0.000 0.451 155 P HA -0.144 nan 4.420 nan 0.000 0.215 155 P C 0.896 178.260 177.300 0.106 0.000 1.157 155 P CA 1.314 64.454 63.100 0.066 0.000 0.874 155 P CB 0.229 31.957 31.700 0.045 0.000 0.790 156 G N -0.933 107.934 108.800 0.111 0.000 2.586 156 G HA2 -0.184 3.791 3.960 0.025 0.000 0.215 156 G HA3 -0.184 3.791 3.960 0.025 0.000 0.215 156 G C 1.269 176.362 174.900 0.323 0.000 1.128 156 G CA 0.234 45.428 45.100 0.156 0.000 0.774 156 G HN 0.254 nan 8.290 nan 0.000 0.543 157 L N -0.684 120.706 121.223 0.278 0.000 2.513 157 L HA 0.344 4.699 4.340 0.025 0.000 0.222 157 L C 2.434 179.468 176.870 0.273 0.000 1.096 157 L CA 0.862 55.902 54.840 0.335 0.000 0.857 157 L CB 0.111 42.307 42.059 0.230 0.000 1.026 157 L HN 0.142 nan 8.230 nan 0.000 0.469 158 Q N 0.461 120.382 119.800 0.203 0.000 2.152 158 Q HA -0.244 4.111 4.340 0.025 0.000 0.206 158 Q C 2.053 178.157 176.000 0.174 0.000 0.985 158 Q CA 1.915 57.806 55.803 0.147 0.000 0.863 158 Q CB -0.111 28.690 28.738 0.104 0.000 0.904 158 Q HN 0.467 nan 8.270 nan 0.000 0.422 159 K N -1.086 119.476 120.400 0.270 0.000 2.147 159 K HA -0.098 4.237 4.320 0.025 0.000 0.205 159 K C 1.903 178.695 176.600 0.320 0.000 1.049 159 K CA 1.321 57.789 56.287 0.302 0.000 0.936 159 K CB 0.004 32.745 32.500 0.402 0.000 0.722 159 K HN 0.095 nan 8.250 nan 0.000 0.446 160 V N 1.110 121.175 119.914 0.252 0.000 2.379 160 V HA -0.195 3.939 4.120 0.025 0.000 0.245 160 V C 2.336 178.340 176.094 -0.150 0.000 1.044 160 V CA 1.688 63.977 62.300 -0.018 0.000 1.036 160 V CB -0.324 31.524 31.823 0.042 0.000 0.664 160 V HN 0.212 nan 8.190 nan 0.000 0.453 161 V N -1.664 118.242 119.914 -0.014 0.000 2.515 161 V HA -0.193 3.942 4.120 0.025 0.000 0.250 161 V C 2.002 178.042 176.094 -0.091 0.000 1.058 161 V CA 2.179 64.448 62.300 -0.053 0.000 1.064 161 V CB -0.893 30.957 31.823 0.046 0.000 0.675 161 V HN 0.446 nan 8.190 nan 0.000 0.461 162 D N 1.133 121.516 120.400 -0.029 0.000 2.264 162 D HA -0.070 4.585 4.640 0.025 0.000 0.208 162 D C 2.094 178.357 176.300 -0.062 0.000 0.966 162 D CA 1.828 55.812 54.000 -0.027 0.000 0.864 162 D CB 0.225 41.038 40.800 0.022 0.000 0.933 162 D HN 0.674 nan 8.370 nan 0.000 0.499 163 V N -1.782 118.070 119.914 -0.102 0.000 3.608 163 V HA 0.095 4.230 4.120 0.025 0.000 0.269 163 V C 2.149 178.087 176.094 -0.260 0.000 1.245 163 V CA 0.200 62.416 62.300 -0.141 0.000 1.138 163 V CB -0.626 31.129 31.823 -0.114 0.000 0.841 163 V HN 0.033 nan 8.190 nan 0.000 0.451 164 L N 0.156 121.174 121.223 -0.342 0.000 2.127 164 L HA -0.131 4.224 4.340 0.025 0.000 0.211 164 L C 2.454 179.164 176.870 -0.267 0.000 1.089 164 L CA 1.868 56.453 54.840 -0.424 0.000 0.757 164 L CB -0.825 40.940 42.059 -0.491 0.000 0.899 164 L HN 0.340 nan 8.230 nan 0.000 0.434 165 D N -0.138 120.152 120.400 -0.182 0.000 2.178 165 D HA -0.144 4.511 4.640 0.025 0.000 0.201 165 D C 2.281 178.513 176.300 -0.113 0.000 0.980 165 D CA 1.774 55.699 54.000 -0.124 0.000 0.842 165 D CB 0.064 40.812 40.800 -0.087 0.000 0.948 165 D HN 0.413 nan 8.370 nan 0.000 0.472 166 S N 0.426 116.052 115.700 -0.123 0.000 2.522 166 S HA -0.039 4.446 4.470 0.025 0.000 0.227 166 S C 1.538 176.070 174.600 -0.112 0.000 0.986 166 S CA -0.068 58.072 58.200 -0.100 0.000 0.929 166 S CB -0.429 62.720 63.200 -0.085 0.000 0.769 166 S HN 0.446 nan 8.310 nan 0.000 0.529 167 I N -2.345 118.132 120.570 -0.155 0.000 3.083 167 I HA 0.500 4.685 4.170 0.025 0.000 0.336 167 I C 1.001 177.035 176.117 -0.139 0.000 1.497 167 I CA -0.774 60.437 61.300 -0.148 0.000 0.936 167 I CB 0.452 38.334 38.000 -0.197 0.000 1.671 167 I HN -0.042 nan 8.210 nan 0.000 0.535 168 K N 1.835 122.168 120.400 -0.112 0.000 2.063 168 K HA -0.074 4.261 4.320 0.025 0.000 0.208 168 K C 0.838 177.404 176.600 -0.057 0.000 1.048 168 K CA 1.991 58.224 56.287 -0.090 0.000 0.928 168 K CB 0.029 32.488 32.500 -0.068 0.000 0.713 168 K HN 0.700 nan 8.250 nan 0.000 0.442 169 T N -1.317 113.212 114.554 -0.041 0.000 2.952 169 T HA 0.235 4.600 4.350 0.025 0.000 0.286 169 T C -0.498 174.197 174.700 -0.009 0.000 1.024 169 T CA -1.095 60.996 62.100 -0.015 0.000 1.029 169 T CB 1.794 70.659 68.868 -0.006 0.000 1.094 169 T HN 0.106 nan 8.240 nan 0.000 0.515 170 K N 0.090 120.498 120.400 0.014 0.000 2.484 170 K HA 0.321 4.656 4.320 0.025 0.000 0.280 170 K C 1.400 178.007 176.600 0.012 0.000 1.013 170 K CA 1.211 57.511 56.287 0.022 0.000 1.029 170 K CB -0.585 31.939 32.500 0.040 0.000 0.902 170 K HN 1.088 nan 8.250 nan 0.000 0.481 171 G N 2.938 111.747 108.800 0.014 0.000 2.234 171 G HA2 -0.197 3.778 3.960 0.025 0.000 0.235 171 G HA3 -0.197 3.778 3.960 0.025 0.000 0.235 171 G C -0.353 174.544 174.900 -0.005 0.000 0.997 171 G CA -0.193 44.912 45.100 0.009 0.000 0.623 171 G HN 0.537 nan 8.290 nan 0.000 0.514 172 K N 1.578 121.967 120.400 -0.019 0.000 2.270 172 K HA 0.596 4.931 4.320 0.025 0.000 0.276 172 K C 0.489 177.062 176.600 -0.046 0.000 1.023 172 K CA 0.629 56.895 56.287 -0.035 0.000 0.955 172 K CB 1.453 33.924 32.500 -0.049 0.000 0.975 172 K HN 0.850 nan 8.250 nan 0.000 0.471 173 S N -0.162 115.509 115.700 -0.047 0.000 2.595 173 S HA 0.875 5.360 4.470 0.025 0.000 0.281 173 S C -1.178 173.388 174.600 -0.056 0.000 1.117 173 S CA -0.935 57.232 58.200 -0.056 0.000 0.873 173 S CB 2.240 65.419 63.200 -0.035 0.000 1.108 173 S HN 0.619 nan 8.310 nan 0.000 0.477 174 A N 1.031 123.814 122.820 -0.062 0.000 2.549 174 A HA 0.679 5.014 4.320 0.025 0.000 0.297 174 A C -1.354 176.233 177.584 0.004 0.000 1.061 174 A CA -0.845 51.171 52.037 -0.035 0.000 0.690 174 A CB 0.967 19.936 19.000 -0.051 0.000 1.287 174 A HN 0.810 nan 8.150 nan 0.000 0.402 175 D N 0.454 120.869 120.400 0.025 0.000 2.455 175 D HA 0.294 4.949 4.640 0.025 0.000 0.241 175 D C -1.218 175.166 176.300 0.139 0.000 1.138 175 D CA 1.371 55.398 54.000 0.046 0.000 0.877 175 D CB 0.660 41.472 40.800 0.019 0.000 1.187 175 D HN 0.333 nan 8.370 nan 0.000 0.451 176 F N 1.954 121.847 119.950 -0.095 0.000 2.971 176 F HA 0.088 4.637 4.527 0.036 0.000 0.373 176 F C -0.188 175.559 175.800 -0.088 0.000 1.288 176 F CA -0.566 57.373 58.000 -0.102 0.000 1.204 176 F CB 0.562 39.463 39.000 -0.165 0.000 1.852 176 F HN 0.087 nan 8.300 nan 0.000 0.624 177 T N -0.896 113.534 114.554 -0.207 0.000 2.927 177 T HA 0.390 4.755 4.350 0.025 0.000 0.281 177 T C 0.299 174.868 174.700 -0.218 0.000 0.998 177 T CA -0.402 61.591 62.100 -0.178 0.000 1.019 177 T CB 1.370 70.182 68.868 -0.092 0.000 1.061 177 T HN 0.474 nan 8.240 nan 0.000 0.518 178 N N -1.185 117.441 118.700 -0.123 0.000 2.747 178 N HA -0.178 4.577 4.740 0.025 0.000 0.249 178 N C -1.110 174.354 175.510 -0.076 0.000 1.107 178 N CA 0.499 53.500 53.050 -0.082 0.000 0.707 178 N CB -1.796 36.645 38.487 -0.077 0.000 1.054 178 N HN 0.648 nan 8.380 nan 0.000 0.555 179 F N 1.401 121.223 119.950 -0.213 0.000 2.410 179 F HA 0.359 4.906 4.527 0.033 0.000 0.349 179 F C 0.161 176.030 175.800 0.116 0.000 1.117 179 F CA -1.156 56.777 58.000 -0.111 0.000 1.104 179 F CB 0.804 39.720 39.000 -0.140 0.000 1.122 179 F HN -0.037 nan 8.300 nan 0.000 0.483 180 D N 8.609 128.605 120.400 -0.673 0.000 2.359 180 D HA 0.243 4.898 4.640 0.025 0.000 0.230 180 D C -1.733 174.251 176.300 -0.526 0.000 1.118 180 D CA -2.304 51.467 54.000 -0.382 0.000 0.844 180 D CB 1.747 42.399 40.800 -0.246 0.000 1.059 180 D HN 0.325 nan 8.370 nan 0.000 0.493 181 P HA -0.048 nan 4.420 nan 0.000 0.230 181 P C 1.008 178.346 177.300 0.063 0.000 1.158 181 P CA 0.299 63.429 63.100 0.050 0.000 0.769 181 P CB 0.470 32.164 31.700 -0.010 0.000 0.807 182 R N -0.141 120.403 120.500 0.073 0.000 2.237 182 R HA 0.002 4.356 4.340 0.025 0.000 0.219 182 R C 2.403 178.714 176.300 0.018 0.000 1.080 182 R CA 1.167 57.322 56.100 0.091 0.000 0.995 182 R CB -0.857 29.482 30.300 0.066 0.000 0.875 182 R HN 0.236 nan 8.270 nan 0.000 0.462 183 G N 0.179 108.957 108.800 -0.037 0.000 2.848 183 G HA2 -0.085 3.890 3.960 0.025 0.000 0.208 183 G HA3 -0.085 3.890 3.960 0.025 0.000 0.208 183 G C 1.118 176.047 174.900 0.049 0.000 1.152 183 G CA 0.086 45.178 45.100 -0.013 0.000 0.789 183 G HN 0.177 nan 8.290 nan 0.000 0.531 184 L N 0.016 121.275 121.223 0.060 0.000 2.640 184 L HA 0.392 4.746 4.340 0.025 0.000 0.230 184 L C 0.431 177.324 176.870 0.038 0.000 1.123 184 L CA -0.199 54.685 54.840 0.074 0.000 0.900 184 L CB 0.104 42.188 42.059 0.041 0.000 1.146 184 L HN 0.048 nan 8.230 nan 0.000 0.484 185 L N 1.619 122.859 121.223 0.027 0.000 2.375 185 L HA 0.380 4.735 4.340 0.025 0.000 0.271 185 L C -1.831 175.036 176.870 -0.005 0.000 1.107 185 L CA -1.776 53.066 54.840 0.004 0.000 0.806 185 L CB 0.598 42.652 42.059 -0.009 0.000 1.146 185 L HN -0.135 nan 8.230 nan 0.000 0.447 186 P HA 0.070 nan 4.420 nan 0.000 0.277 186 P C 0.139 177.418 177.300 -0.035 0.000 1.271 186 P CA -0.491 62.595 63.100 -0.023 0.000 0.795 186 P CB 1.040 32.721 31.700 -0.033 0.000 1.101 187 E N 0.058 120.235 120.200 -0.037 0.000 2.051 187 E HA -0.092 4.273 4.350 0.025 0.000 0.192 187 E C 0.588 177.153 176.600 -0.058 0.000 0.991 187 E CA 0.709 57.084 56.400 -0.043 0.000 0.799 187 E CB -0.087 29.590 29.700 -0.039 0.000 0.748 187 E HN 0.382 nan 8.360 nan 0.000 0.449 188 S N -0.662 114.992 115.700 -0.076 0.000 2.578 188 S HA 0.293 4.778 4.470 0.025 0.000 0.283 188 S C 0.355 174.896 174.600 -0.099 0.000 1.195 188 S CA -0.724 57.417 58.200 -0.099 0.000 1.050 188 S CB 1.116 64.230 63.200 -0.143 0.000 1.012 188 S HN 0.325 nan 8.310 nan 0.000 0.511 189 L N 2.644 123.817 121.223 -0.083 0.000 2.965 189 L HA 0.332 4.687 4.340 0.025 0.000 0.254 189 L C -0.230 176.646 176.870 0.010 0.000 1.220 189 L CA -0.345 54.471 54.840 -0.041 0.000 1.023 189 L CB 0.051 42.094 42.059 -0.026 0.000 1.355 189 L HN 0.543 nan 8.230 nan 0.000 0.545 190 D N 1.250 121.567 120.400 -0.139 0.000 2.423 190 D HA 0.211 4.866 4.640 0.025 0.000 0.238 190 D C -0.429 175.742 176.300 -0.216 0.000 1.142 190 D CA 0.770 54.621 54.000 -0.248 0.000 0.884 190 D CB 0.804 41.236 40.800 -0.613 0.000 1.199 190 D HN 0.118 nan 8.370 nan 0.000 0.438 191 Y N -1.688 118.520 120.300 -0.152 0.000 2.705 191 Y HA 0.628 5.193 4.550 0.025 0.000 0.332 191 Y C -1.593 174.228 175.900 -0.132 0.000 1.221 191 Y CA -1.462 56.522 58.100 -0.193 0.000 1.059 191 Y CB 1.086 39.500 38.460 -0.076 0.000 1.298 191 Y HN 0.228 nan 8.280 nan 0.000 0.459 192 W N 0.790 122.365 121.300 0.459 0.000 2.666 192 W HA 0.634 5.308 4.660 0.023 0.000 0.334 192 W C -0.800 175.967 176.519 0.414 0.000 1.051 192 W CA -0.791 56.760 57.345 0.343 0.000 1.224 192 W CB 2.288 31.917 29.460 0.282 0.000 1.405 192 W HN 0.733 nan 8.180 nan 0.000 0.513 193 T N 2.628 117.530 114.554 0.581 0.000 2.916 193 T HA 0.707 5.072 4.350 0.025 0.000 0.305 193 T C -1.627 173.320 174.700 0.411 0.000 1.119 193 T CA -0.206 62.137 62.100 0.406 0.000 1.008 193 T CB 1.453 70.507 68.868 0.309 0.000 1.129 193 T HN 0.336 nan 8.240 nan 0.000 0.480 194 Y N 1.605 122.050 120.300 0.241 0.000 2.656 194 Y HA 0.787 5.351 4.550 0.024 0.000 0.334 194 Y C -3.239 172.798 175.900 0.229 0.000 1.179 194 Y CA -2.517 55.704 58.100 0.201 0.000 1.050 194 Y CB 0.761 39.328 38.460 0.178 0.000 1.308 194 Y HN 0.394 nan 8.280 nan 0.000 0.456 195 P HA 0.496 nan 4.420 nan 0.000 0.293 195 P C -0.535 176.983 177.300 0.363 0.000 1.300 195 P CA 0.330 63.557 63.100 0.212 0.000 0.792 195 P CB 1.934 33.741 31.700 0.178 0.000 0.925 196 G N 1.827 110.821 108.800 0.323 0.000 3.003 196 G HA2 0.661 4.635 3.960 0.025 0.000 0.243 196 G HA3 0.661 4.635 3.960 0.025 0.000 0.243 196 G C -0.918 174.202 174.900 0.367 0.000 1.176 196 G CA -0.368 45.015 45.100 0.472 0.000 0.812 196 G HN 0.645 nan 8.290 nan 0.000 0.584 197 S N -1.559 114.426 115.700 0.475 0.000 2.720 197 S HA 0.716 5.201 4.470 0.025 0.000 0.287 197 S C -0.630 174.220 174.600 0.416 0.000 1.168 197 S CA -0.771 57.621 58.200 0.320 0.000 0.832 197 S CB 0.983 64.309 63.200 0.210 0.000 1.166 197 S HN 0.603 nan 8.310 nan 0.000 0.493 198 L N 1.494 122.856 121.223 0.231 0.000 2.439 198 L HA 0.297 4.651 4.340 0.025 0.000 0.269 198 L C 1.680 178.705 176.870 0.258 0.000 1.179 198 L CA 0.041 55.024 54.840 0.238 0.000 0.828 198 L CB 0.830 42.945 42.059 0.092 0.000 1.106 198 L HN 1.097 nan 8.230 nan 0.000 0.467 199 T N -3.437 111.321 114.554 0.341 0.000 3.086 199 T HA 0.080 4.445 4.350 0.025 0.000 0.250 199 T C 0.500 175.349 174.700 0.248 0.000 1.074 199 T CA 0.054 62.333 62.100 0.298 0.000 0.988 199 T CB -0.306 68.751 68.868 0.315 0.000 0.988 199 T HN 0.724 nan 8.240 nan 0.000 0.530 200 T N -0.799 113.763 114.554 0.013 0.000 2.916 200 T HA 0.660 5.025 4.350 0.025 0.000 0.292 200 T C -3.381 170.811 174.700 -0.846 0.000 1.055 200 T CA -2.448 59.367 62.100 -0.474 0.000 1.009 200 T CB 1.731 70.440 68.868 -0.264 0.000 1.118 200 T HN -0.198 nan 8.240 nan 0.000 0.497 201 P HA 0.126 nan 4.420 nan 0.000 0.266 201 P C -1.557 175.147 177.300 -0.993 0.000 1.193 201 P CA -1.093 60.989 63.100 -1.697 0.000 0.770 201 P CB -0.058 29.967 31.700 -2.791 0.000 0.836 202 P HA -0.015 nan 4.420 nan 0.000 0.239 202 P C 0.300 177.364 177.300 -0.394 0.000 1.184 202 P CA 0.446 63.189 63.100 -0.595 0.000 0.760 202 P CB -0.146 31.431 31.700 -0.205 0.000 0.884 203 L N -2.875 118.134 121.223 -0.357 0.000 3.843 203 L HA -0.206 4.149 4.340 0.025 0.000 0.411 203 L C 0.452 177.300 176.870 -0.037 0.000 1.205 203 L CA 0.019 54.771 54.840 -0.147 0.000 0.945 203 L CB -2.302 39.690 42.059 -0.111 0.000 1.929 203 L HN 0.080 nan 8.230 nan 0.000 0.934 204 L N 0.730 121.922 121.223 -0.051 0.000 2.485 204 L HA 0.011 4.366 4.340 0.025 0.000 0.275 204 L C 1.227 178.109 176.870 0.019 0.000 1.207 204 L CA 0.420 55.246 54.840 -0.023 0.000 0.855 204 L CB 0.180 42.200 42.059 -0.063 0.000 1.114 204 L HN 0.166 nan 8.230 nan 0.000 0.485 205 E N 2.484 122.702 120.200 0.030 0.000 2.028 205 E HA 0.097 4.462 4.350 0.025 0.000 0.275 205 E C 0.127 176.747 176.600 0.033 0.000 1.171 205 E CA -0.246 56.191 56.400 0.062 0.000 1.186 205 E CB 0.100 29.844 29.700 0.072 0.000 1.256 205 E HN 0.712 nan 8.360 nan 0.000 0.474 206 C N -1.235 118.072 119.300 0.013 0.000 3.386 206 C HA 0.414 4.889 4.460 0.025 0.000 0.279 206 C C 0.426 175.406 174.990 -0.017 0.000 1.508 206 C CA -0.649 58.358 59.018 -0.019 0.000 1.801 206 C CB -1.001 26.691 27.740 -0.079 0.000 2.798 206 C HN 0.169 nan 8.230 nan 0.000 0.605 207 V N 1.842 121.742 119.914 -0.022 0.000 2.513 207 V HA 0.489 4.624 4.120 0.025 0.000 0.299 207 V C 0.054 176.047 176.094 -0.170 0.000 1.035 207 V CA 0.329 62.533 62.300 -0.160 0.000 0.889 207 V CB 1.878 33.504 31.823 -0.329 0.000 0.988 207 V HN 0.433 nan 8.190 nan 0.000 0.440 208 T N 4.418 118.821 114.554 -0.251 0.000 2.781 208 T HA 0.303 4.668 4.350 0.025 0.000 0.305 208 T C -0.551 173.917 174.700 -0.386 0.000 1.001 208 T CA -0.084 61.876 62.100 -0.233 0.000 0.950 208 T CB 0.017 68.763 68.868 -0.204 0.000 0.955 208 T HN 0.551 nan 8.240 nan 0.000 0.471 209 W N 3.543 124.612 121.300 -0.385 0.000 2.272 209 W HA 0.540 5.212 4.660 0.021 0.000 0.318 209 W C 0.096 176.426 176.519 -0.315 0.000 1.255 209 W CA -0.743 56.343 57.345 -0.431 0.000 1.200 209 W CB 0.510 29.498 29.460 -0.787 0.000 1.170 209 W HN 0.450 nan 8.180 nan 0.000 0.549 210 I N 4.692 125.250 120.570 -0.021 0.000 2.466 210 I HA 0.185 4.370 4.170 0.025 0.000 0.279 210 I C -0.852 175.294 176.117 0.048 0.000 1.033 210 I CA -0.870 60.390 61.300 -0.067 0.000 1.123 210 I CB 0.827 38.626 38.000 -0.336 0.000 1.237 210 I HN -0.086 nan 8.210 nan 0.000 0.460 211 V N 6.853 126.873 119.914 0.176 0.000 2.350 211 V HA 0.369 4.504 4.120 0.025 0.000 0.276 211 V C 0.399 176.598 176.094 0.175 0.000 1.028 211 V CA -0.595 61.783 62.300 0.131 0.000 0.860 211 V CB 1.545 33.464 31.823 0.160 0.000 0.990 211 V HN 0.492 nan 8.190 nan 0.000 0.453 212 L N 4.373 125.609 121.223 0.021 0.000 2.426 212 L HA 0.278 4.633 4.340 0.025 0.000 0.271 212 L C 1.674 178.533 176.870 -0.019 0.000 1.169 212 L CA -0.052 54.773 54.840 -0.026 0.000 0.836 212 L CB 0.517 42.541 42.059 -0.057 0.000 1.112 212 L HN 0.713 nan 8.230 nan 0.000 0.465 213 K N 2.308 122.535 120.400 -0.289 0.000 2.062 213 K HA -0.070 4.265 4.320 0.025 0.000 0.205 213 K C 0.670 177.239 176.600 -0.052 0.000 1.051 213 K CA 0.894 56.960 56.287 -0.368 0.000 0.941 213 K CB 0.252 32.189 32.500 -0.939 0.000 0.719 213 K HN 0.622 nan 8.250 nan 0.000 0.440 214 E N 2.641 122.774 120.200 -0.111 0.000 2.152 214 E HA 0.149 4.514 4.350 0.025 0.000 0.285 214 E C -2.346 174.253 176.600 -0.003 0.000 1.043 214 E CA -2.515 53.854 56.400 -0.051 0.000 0.839 214 E CB 1.017 30.663 29.700 -0.090 0.000 1.069 214 E HN 0.183 nan 8.360 nan 0.000 0.399 215 P HA 0.184 nan 4.420 nan 0.000 0.278 215 P C -0.259 177.047 177.300 0.009 0.000 1.258 215 P CA -0.323 62.768 63.100 -0.015 0.000 0.811 215 P CB 0.922 32.538 31.700 -0.140 0.000 1.063 216 I N -2.476 118.109 120.570 0.025 0.000 2.607 216 I HA 0.549 4.733 4.170 0.025 0.000 0.305 216 I C -0.290 175.855 176.117 0.047 0.000 0.995 216 I CA -0.825 60.497 61.300 0.037 0.000 1.148 216 I CB 1.819 39.849 38.000 0.050 0.000 1.323 216 I HN 0.067 nan 8.210 nan 0.000 0.461 217 S N 3.360 119.084 115.700 0.040 0.000 2.525 217 S HA 0.715 5.199 4.470 0.025 0.000 0.290 217 S C -0.235 174.376 174.600 0.019 0.000 1.152 217 S CA -0.662 57.558 58.200 0.034 0.000 1.072 217 S CB 1.783 65.000 63.200 0.029 0.000 1.027 217 S HN 0.659 nan 8.310 nan 0.000 0.500 218 V N 0.164 120.075 119.914 -0.004 0.000 3.040 218 V HA 0.885 5.020 4.120 0.025 0.000 0.312 218 V C 0.009 176.070 176.094 -0.055 0.000 1.115 218 V CA -1.133 61.140 62.300 -0.045 0.000 0.998 218 V CB 1.580 33.334 31.823 -0.116 0.000 1.042 218 V HN 0.864 nan 8.190 nan 0.000 0.433 219 S N 0.981 116.642 115.700 -0.066 0.000 2.652 219 S HA 0.339 4.823 4.470 0.025 0.000 0.270 219 S C 1.329 175.879 174.600 -0.083 0.000 1.243 219 S CA 0.390 58.556 58.200 -0.056 0.000 0.999 219 S CB 1.312 64.488 63.200 -0.041 0.000 0.973 219 S HN 1.382 nan 8.310 nan 0.000 0.544 220 S N 0.801 116.465 115.700 -0.059 0.000 2.370 220 S HA -0.169 4.316 4.470 0.025 0.000 0.226 220 S C 1.561 176.114 174.600 -0.078 0.000 1.033 220 S CA 1.892 60.055 58.200 -0.062 0.000 1.011 220 S CB -0.863 62.316 63.200 -0.035 0.000 0.852 220 S HN 0.813 nan 8.310 nan 0.000 0.457 221 E N 1.035 121.196 120.200 -0.065 0.000 2.110 221 E HA -0.133 4.232 4.350 0.025 0.000 0.193 221 E C 2.360 178.904 176.600 -0.093 0.000 0.988 221 E CA 1.321 57.683 56.400 -0.062 0.000 0.804 221 E CB -0.224 29.451 29.700 -0.042 0.000 0.745 221 E HN 0.634 nan 8.360 nan 0.000 0.458 222 Q N 0.049 119.773 119.800 -0.126 0.000 2.046 222 Q HA -0.115 4.240 4.340 0.025 0.000 0.200 222 Q C 2.483 178.267 176.000 -0.360 0.000 0.975 222 Q CA 1.784 57.476 55.803 -0.186 0.000 0.836 222 Q CB -0.203 28.423 28.738 -0.187 0.000 0.896 222 Q HN 0.423 nan 8.270 nan 0.000 0.428 223 V N -1.471 118.191 119.914 -0.419 0.000 2.626 223 V HA -0.159 3.975 4.120 0.025 0.000 0.252 223 V C 2.029 177.940 176.094 -0.305 0.000 1.067 223 V CA 1.020 62.977 62.300 -0.573 0.000 1.081 223 V CB -0.586 31.015 31.823 -0.368 0.000 0.686 223 V HN 0.278 nan 8.190 nan 0.000 0.468 224 L N 0.665 121.789 121.223 -0.164 0.000 2.083 224 L HA -0.113 4.242 4.340 0.025 0.000 0.209 224 L C 2.631 179.469 176.870 -0.054 0.000 1.083 224 L CA 2.218 57.014 54.840 -0.074 0.000 0.752 224 L CB -1.014 41.015 42.059 -0.050 0.000 0.899 224 L HN 0.450 nan 8.230 nan 0.000 0.433 225 K N -1.589 118.777 120.400 -0.057 0.000 2.211 225 K HA -0.158 4.177 4.320 0.025 0.000 0.203 225 K C 1.954 178.545 176.600 -0.015 0.000 1.050 225 K CA 0.826 57.095 56.287 -0.029 0.000 0.945 225 K CB -0.123 32.361 32.500 -0.027 0.000 0.732 225 K HN 0.112 nan 8.250 nan 0.000 0.451 226 F N 1.545 121.244 119.950 -0.418 0.000 2.186 226 F HA -0.079 4.471 4.527 0.039 0.000 0.299 226 F C 1.913 177.462 175.800 -0.417 0.000 1.090 226 F CA 1.116 58.690 58.000 -0.710 0.000 1.307 226 F CB -0.344 37.849 39.000 -1.344 0.000 1.019 226 F HN -0.094 nan 8.300 nan 0.000 0.489 227 R N 0.122 120.623 120.500 0.002 0.000 2.339 227 R HA -0.050 4.305 4.340 0.025 0.000 0.199 227 R C 1.491 177.852 176.300 0.101 0.000 1.018 227 R CA 0.469 56.678 56.100 0.182 0.000 1.036 227 R CB -0.218 30.180 30.300 0.162 0.000 0.899 227 R HN 0.274 nan 8.270 nan 0.000 0.473 228 K N 0.230 120.646 120.400 0.026 0.000 2.393 228 K HA 0.140 4.475 4.320 0.025 0.000 0.193 228 K C 0.386 176.975 176.600 -0.018 0.000 1.026 228 K CA 0.045 56.331 56.287 -0.001 0.000 1.064 228 K CB 0.366 32.849 32.500 -0.029 0.000 0.833 228 K HN 0.081 nan 8.250 nan 0.000 0.521 229 L N 1.297 122.512 121.223 -0.013 0.000 2.472 229 L HA 0.058 4.413 4.340 0.025 0.000 0.260 229 L C 0.082 176.922 176.870 -0.050 0.000 1.209 229 L CA -0.007 54.813 54.840 -0.033 0.000 0.817 229 L CB 0.351 42.417 42.059 0.012 0.000 1.106 229 L HN 0.133 nan 8.230 nan 0.000 0.479 230 N N -0.400 118.266 118.700 -0.057 0.000 2.314 230 N HA 0.265 5.020 4.740 0.025 0.000 0.304 230 N C -0.087 175.411 175.510 -0.019 0.000 1.073 230 N CA -0.702 52.322 53.050 -0.044 0.000 0.822 230 N CB 1.704 40.197 38.487 0.010 0.000 1.280 230 N HN 0.361 nan 8.380 nan 0.000 0.489 231 F N 0.570 120.548 119.950 0.046 0.000 2.293 231 F HA -0.025 4.496 4.527 -0.010 0.000 0.297 231 F C 1.610 177.410 175.800 0.001 0.000 1.089 231 F CA 0.300 58.314 58.000 0.025 0.000 1.377 231 F CB -0.200 38.817 39.000 0.028 0.000 1.051 231 F HN 0.499 nan 8.300 nan 0.000 0.511 232 N N 0.622 119.441 118.700 0.198 0.000 2.424 232 N HA 0.214 4.968 4.740 0.025 0.000 0.257 232 N C 0.387 175.933 175.510 0.060 0.000 1.250 232 N CA 0.213 53.325 53.050 0.103 0.000 0.946 232 N CB 0.834 39.371 38.487 0.084 0.000 1.175 232 N HN 0.085 nan 8.380 nan 0.000 0.477 233 G N -0.768 108.055 108.800 0.038 0.000 2.477 233 G HA2 0.171 4.146 3.960 0.025 0.000 0.304 233 G HA3 0.171 4.146 3.960 0.025 0.000 0.304 233 G C -0.425 174.485 174.900 0.016 0.000 1.175 233 G CA -0.603 44.510 45.100 0.022 0.000 0.907 233 G HN 0.772 nan 8.290 nan 0.000 0.509 234 E N -0.706 119.498 120.200 0.008 0.000 2.442 234 E HA 0.321 4.686 4.350 0.025 0.000 0.262 234 E C 1.351 177.955 176.600 0.007 0.000 1.004 234 E CA 0.904 57.307 56.400 0.004 0.000 0.928 234 E CB 0.080 29.779 29.700 -0.002 0.000 0.937 234 E HN 1.159 nan 8.360 nan 0.000 0.446 235 G N 3.073 111.877 108.800 0.007 0.000 2.159 235 G HA2 -0.281 3.694 3.960 0.025 0.000 0.256 235 G HA3 -0.281 3.694 3.960 0.025 0.000 0.256 235 G C -0.138 174.769 174.900 0.011 0.000 0.977 235 G CA 0.521 45.625 45.100 0.008 0.000 0.652 235 G HN 0.586 nan 8.290 nan 0.000 0.531 236 E N 0.119 120.328 120.200 0.016 0.000 2.281 236 E HA 0.488 4.853 4.350 0.025 0.000 0.262 236 E C -2.639 173.977 176.600 0.026 0.000 0.933 236 E CA -2.326 54.086 56.400 0.020 0.000 0.809 236 E CB 1.361 31.074 29.700 0.022 0.000 1.242 236 E HN 0.041 nan 8.360 nan 0.000 0.418 237 P HA -0.076 nan 4.420 nan 0.000 0.262 237 P C -0.772 176.556 177.300 0.047 0.000 1.182 237 P CA 0.411 63.532 63.100 0.034 0.000 0.761 237 P CB 0.343 32.063 31.700 0.034 0.000 0.795 238 E N 2.628 122.855 120.200 0.045 0.000 2.366 238 E HA 0.001 4.366 4.350 0.025 0.000 0.266 238 E C -0.384 176.263 176.600 0.078 0.000 1.015 238 E CA -0.007 56.426 56.400 0.054 0.000 0.906 238 E CB 0.315 30.039 29.700 0.040 0.000 0.979 238 E HN 0.346 nan 8.360 nan 0.000 0.443 239 E N 5.470 125.736 120.200 0.110 0.000 2.279 239 E HA 0.192 4.556 4.350 0.025 0.000 0.252 239 E C -0.822 175.873 176.600 0.157 0.000 0.894 239 E CA -0.593 55.912 56.400 0.175 0.000 0.785 239 E CB 0.792 30.642 29.700 0.249 0.000 1.237 239 E HN 0.556 nan 8.360 nan 0.000 0.418 240 L N 4.293 125.579 121.223 0.104 0.000 2.490 240 L HA 0.134 4.489 4.340 0.025 0.000 0.274 240 L C 0.839 177.588 176.870 -0.201 0.000 1.201 240 L CA 0.411 55.255 54.840 0.007 0.000 0.869 240 L CB 0.390 42.482 42.059 0.055 0.000 1.123 240 L HN 0.581 nan 8.230 nan 0.000 0.484 241 M N 6.192 125.523 119.600 -0.448 0.000 2.557 241 M HA 0.335 4.829 4.480 0.025 0.000 0.328 241 M C -0.792 175.292 176.300 -0.359 0.000 1.423 241 M CA -0.333 54.306 55.300 -1.101 0.000 1.418 241 M CB -0.087 32.102 32.600 -0.685 0.000 1.381 241 M HN 0.461 nan 8.290 nan 0.000 0.467 242 V N 0.944 120.694 119.914 -0.274 0.000 3.114 242 V HA 0.565 4.700 4.120 0.025 0.000 0.308 242 V C -0.409 175.683 176.094 -0.003 0.000 1.168 242 V CA -0.951 61.336 62.300 -0.021 0.000 1.015 242 V CB 1.940 33.871 31.823 0.180 0.000 1.050 242 V HN 0.744 nan 8.190 nan 0.000 0.433 243 D N 2.250 122.670 120.400 0.034 0.000 2.699 243 D HA -0.151 4.504 4.640 0.025 0.000 0.239 243 D C 0.225 176.340 176.300 -0.309 0.000 1.136 243 D CA 1.359 55.423 54.000 0.107 0.000 0.668 243 D CB -0.877 39.975 40.800 0.086 0.000 1.060 243 D HN 1.064 nan 8.370 nan 0.000 0.429 244 N N 0.416 118.854 118.700 -0.436 0.000 3.052 244 N HA 0.067 4.822 4.740 0.025 0.000 0.302 244 N C -0.090 175.112 175.510 -0.513 0.000 1.332 244 N CA -0.542 51.844 53.050 -1.105 0.000 1.129 244 N CB -0.427 37.587 38.487 -0.788 0.000 1.436 244 N HN 0.432 nan 8.380 nan 0.000 0.536 245 W N -0.506 120.646 121.300 -0.248 0.000 2.761 245 W HA 0.546 5.220 4.660 0.023 0.000 0.340 245 W C -0.518 176.116 176.519 0.193 0.000 1.072 245 W CA -1.081 56.299 57.345 0.058 0.000 1.215 245 W CB 0.766 30.255 29.460 0.048 0.000 1.420 245 W HN -0.123 nan 8.180 nan 0.000 0.519 246 R N 2.866 123.596 120.500 0.382 0.000 2.368 246 R HA 0.460 4.815 4.340 0.025 0.000 0.302 246 R C -2.322 174.127 176.300 0.247 0.000 1.002 246 R CA -1.476 54.728 56.100 0.174 0.000 0.929 246 R CB 1.348 31.762 30.300 0.190 0.000 1.073 246 R HN 0.097 nan 8.270 nan 0.000 0.464 247 P HA 0.054 nan 4.420 nan 0.000 0.272 247 P C -1.133 176.215 177.300 0.080 0.000 1.230 247 P CA -0.180 63.044 63.100 0.207 0.000 0.788 247 P CB 0.765 32.514 31.700 0.082 0.000 0.949 248 A N 2.332 125.186 122.820 0.058 0.000 2.540 248 A HA 0.121 4.456 4.320 0.025 0.000 0.239 248 A C 0.230 177.794 177.584 -0.033 0.000 1.061 248 A CA 0.265 52.288 52.037 -0.024 0.000 0.758 248 A CB -0.378 18.603 19.000 -0.032 0.000 0.991 248 A HN 0.405 nan 8.150 nan 0.000 0.502 249 Q N 0.942 120.710 119.800 -0.053 0.000 2.241 249 Q HA 0.465 4.820 4.340 0.025 0.000 0.262 249 Q C -2.496 173.475 176.000 -0.048 0.000 1.014 249 Q CA -2.089 53.691 55.803 -0.038 0.000 0.885 249 Q CB 0.170 28.898 28.738 -0.016 0.000 1.311 249 Q HN 0.479 nan 8.270 nan 0.000 0.461 250 P HA -0.031 nan 4.420 nan 0.000 0.264 250 P C 0.494 177.769 177.300 -0.042 0.000 1.193 250 P CA -0.064 63.014 63.100 -0.037 0.000 0.763 250 P CB 0.476 32.161 31.700 -0.024 0.000 0.810 251 L N 3.576 124.764 121.223 -0.058 0.000 2.156 251 L HA -0.093 4.262 4.340 0.025 0.000 0.208 251 L C 0.945 177.799 176.870 -0.027 0.000 1.095 251 L CA 1.652 56.450 54.840 -0.070 0.000 0.770 251 L CB -0.626 41.378 42.059 -0.091 0.000 0.914 251 L HN 0.326 nan 8.230 nan 0.000 0.439 252 K N -0.689 119.700 120.400 -0.018 0.000 1.898 252 K HA -0.312 4.022 4.320 0.025 0.000 0.256 252 K C 0.349 176.952 176.600 0.005 0.000 1.652 252 K CA 1.695 57.981 56.287 -0.002 0.000 0.589 252 K CB -1.765 30.742 32.500 0.011 0.000 0.785 252 K HN 0.337 nan 8.250 nan 0.000 0.824 253 N N 2.610 121.321 118.700 0.017 0.000 3.210 253 N HA 0.087 4.842 4.740 0.025 0.000 0.314 253 N C -0.370 175.162 175.510 0.036 0.000 1.291 253 N CA 0.352 53.416 53.050 0.023 0.000 1.202 253 N CB -0.014 38.489 38.487 0.026 0.000 1.475 253 N HN 0.154 nan 8.380 nan 0.000 0.554 254 R N 0.076 120.595 120.500 0.031 0.000 2.771 254 R HA 0.381 4.736 4.340 0.025 0.000 0.274 254 R C -0.921 175.401 176.300 0.035 0.000 0.987 254 R CA -0.803 55.328 56.100 0.051 0.000 0.908 254 R CB 2.115 32.459 30.300 0.073 0.000 1.213 254 R HN 0.230 nan 8.270 nan 0.000 0.468 255 Q N 2.506 122.344 119.800 0.062 0.000 2.353 255 Q HA 0.456 4.810 4.340 0.025 0.000 0.268 255 Q C -1.151 174.904 176.000 0.092 0.000 1.045 255 Q CA -0.645 55.190 55.803 0.052 0.000 0.811 255 Q CB 1.644 30.411 28.738 0.049 0.000 1.305 255 Q HN 0.541 nan 8.270 nan 0.000 0.447 256 I N 3.749 124.358 120.570 0.064 0.000 2.331 256 I HA 0.314 4.499 4.170 0.025 0.000 0.292 256 I C -0.296 175.902 176.117 0.136 0.000 0.998 256 I CA -0.466 60.909 61.300 0.126 0.000 1.267 256 I CB 1.203 39.219 38.000 0.027 0.000 1.386 256 I HN 0.423 nan 8.210 nan 0.000 0.476 257 K N 5.086 125.607 120.400 0.202 0.000 2.156 257 K HA 0.799 5.134 4.320 0.025 0.000 0.254 257 K C -0.672 176.061 176.600 0.222 0.000 0.950 257 K CA -0.676 55.703 56.287 0.154 0.000 0.849 257 K CB 2.180 34.747 32.500 0.111 0.000 1.100 257 K HN 0.667 nan 8.250 nan 0.000 0.434 258 A N 0.659 123.542 122.820 0.106 0.000 2.355 258 A HA 0.323 4.657 4.320 0.025 0.000 0.324 258 A C 0.556 178.018 177.584 -0.204 0.000 1.117 258 A CA -0.680 51.333 52.037 -0.040 0.000 0.785 258 A CB 1.095 19.951 19.000 -0.240 0.000 1.254 258 A HN 0.768 nan 8.150 nan 0.000 0.453 259 S N 0.402 115.874 115.700 -0.380 0.000 2.575 259 S HA 0.346 4.831 4.470 0.025 0.000 0.215 259 S C 0.100 174.755 174.600 0.092 0.000 0.966 259 S CA 0.168 58.177 58.200 -0.319 0.000 0.911 259 S CB -0.773 61.866 63.200 -0.935 0.000 0.780 259 S HN 1.137 nan 8.310 nan 0.000 0.514 260 F N -0.152 119.792 119.950 -0.009 0.000 2.620 260 F HA 0.836 5.377 4.527 0.024 0.000 0.320 260 F C -0.417 175.292 175.800 -0.151 0.000 1.069 260 F CA -1.679 56.276 58.000 -0.074 0.000 0.953 260 F CB 0.959 39.852 39.000 -0.178 0.000 1.322 260 F HN -0.291 nan 8.300 nan 0.000 0.479 261 K N 0.000 120.218 120.400 -0.303 0.000 2.780 261 K HA 0.000 4.335 4.320 0.025 0.000 0.191 261 K CA 0.000 56.057 56.287 -0.383 0.000 0.838 261 K CB 0.000 32.225 32.500 -0.458 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543