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 1cvh_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGYGKHNGPE HWHKDFPIAK GERQSPVDID THTAKYDPSL KPLSVSYDQA DATA SEQUENCE TSLRILNNGH AFNVEFDDSQ DKAVLKGGPL DGTYRLIQFH FCWGSLDGQG DATA SEQUENCE SEHTVDKKKY AAELHLVHWN TXKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASF 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.404 176.519 -0.192 0.000 1.175 5 W CA 0.000 57.257 57.345 -0.147 0.000 1.226 5 W CB 0.000 29.157 29.460 -0.505 0.000 1.126 6 G N 0.494 109.348 108.800 0.089 0.000 2.604 6 G HA2 0.506 4.461 3.960 -0.007 0.000 0.242 6 G HA3 0.506 4.461 3.960 -0.007 0.000 0.242 6 G C -2.130 172.657 174.900 -0.189 0.000 1.208 6 G CA -0.439 44.506 45.100 -0.258 0.000 0.912 6 G HN 0.498 nan 8.290 nan 0.000 0.502 7 Y N 0.750 120.971 120.300 -0.132 0.000 2.738 7 Y HA 0.489 5.028 4.550 -0.020 0.000 0.249 7 Y C 1.334 177.150 175.900 -0.141 0.000 1.153 7 Y CA -0.150 57.902 58.100 -0.080 0.000 1.165 7 Y CB 1.120 39.522 38.460 -0.097 0.000 1.235 7 Y HN 0.690 nan 8.280 nan 0.000 0.559 8 G N 0.002 108.780 108.800 -0.037 0.000 2.537 8 G HA2 0.194 4.150 3.960 -0.007 0.000 0.297 8 G HA3 0.194 4.150 3.960 -0.007 0.000 0.297 8 G C 0.688 175.553 174.900 -0.058 0.000 1.310 8 G CA -0.396 44.682 45.100 -0.037 0.000 1.027 8 G HN 0.088 nan 8.290 nan 0.000 0.505 9 K N -1.180 119.168 120.400 -0.087 0.000 2.148 9 K HA -0.039 4.277 4.320 -0.007 0.000 0.204 9 K C 1.876 178.254 176.600 -0.370 0.000 1.050 9 K CA 1.551 57.706 56.287 -0.219 0.000 0.942 9 K CB -0.218 32.084 32.500 -0.330 0.000 0.724 9 K HN 0.637 nan 8.250 nan 0.000 0.446 10 H N -1.383 117.617 119.070 -0.116 0.000 2.595 10 H HA 0.165 4.715 4.556 -0.010 0.000 0.265 10 H C 0.140 175.104 175.328 -0.606 0.000 0.953 10 H CA 0.812 56.676 56.048 -0.307 0.000 1.197 10 H CB 0.328 29.986 29.762 -0.173 0.000 1.438 10 H HN 0.315 nan 8.280 nan 0.000 0.531 11 N N -0.278 118.278 118.700 -0.241 0.000 2.307 11 N HA 0.116 4.852 4.740 -0.007 0.000 0.248 11 N C 0.517 176.113 175.510 0.142 0.000 1.322 11 N CA 0.112 53.095 53.050 -0.111 0.000 0.861 11 N CB -0.039 38.426 38.487 -0.035 0.000 1.303 11 N HN 0.150 nan 8.380 nan 0.000 0.498 12 G N 1.187 110.028 108.800 0.068 0.000 2.588 12 G HA2 0.303 4.259 3.960 -0.007 0.000 0.278 12 G HA3 0.303 4.259 3.960 -0.007 0.000 0.278 12 G C -1.442 173.208 174.900 -0.418 0.000 1.307 12 G CA -1.115 43.975 45.100 -0.017 0.000 1.016 12 G HN -0.064 nan 8.290 nan 0.000 0.503 13 P HA -0.169 nan 4.420 nan 0.000 0.217 13 P C 1.763 178.573 177.300 -0.816 0.000 1.151 13 P CA 1.665 63.774 63.100 -1.651 0.000 0.849 13 P CB 0.115 31.187 31.700 -1.047 0.000 0.787 14 E N -1.159 118.797 120.200 -0.407 0.000 2.338 14 E HA -0.207 4.138 4.350 -0.007 0.000 0.197 14 E C 1.269 177.796 176.600 -0.123 0.000 1.007 14 E CA 1.293 57.557 56.400 -0.226 0.000 0.849 14 E CB -0.990 28.580 29.700 -0.216 0.000 0.774 14 E HN 0.474 nan 8.360 nan 0.000 0.506 15 H N -1.578 117.471 119.070 -0.034 0.000 2.750 15 H HA 0.058 4.611 4.556 -0.005 0.000 0.263 15 H C 1.094 176.537 175.328 0.191 0.000 0.964 15 H CA 0.065 56.167 56.048 0.090 0.000 1.205 15 H CB 0.049 29.871 29.762 0.099 0.000 1.454 15 H HN 0.186 nan 8.280 nan 0.000 0.503 16 W N 1.949 123.345 121.300 0.160 0.000 2.331 16 W HA -0.173 4.484 4.660 -0.004 0.000 0.291 16 W C 2.391 178.990 176.519 0.133 0.000 1.214 16 W CA 1.412 58.845 57.345 0.148 0.000 1.228 16 W CB -1.386 28.104 29.460 0.049 0.000 1.135 16 W HN 0.570 nan 8.180 nan 0.000 0.537 17 H N -0.567 118.670 119.070 0.279 0.000 2.489 17 H HA -0.064 4.488 4.556 -0.007 0.000 0.295 17 H C 1.825 177.215 175.328 0.104 0.000 1.082 17 H CA 1.924 58.072 56.048 0.166 0.000 1.295 17 H CB -0.555 29.255 29.762 0.080 0.000 1.380 17 H HN 0.060 nan 8.280 nan 0.000 0.548 18 K N 0.080 120.179 120.400 -0.500 0.000 2.057 18 K HA -0.089 4.227 4.320 -0.007 0.000 0.206 18 K C 1.158 177.623 176.600 -0.225 0.000 1.050 18 K CA 1.519 57.577 56.287 -0.381 0.000 0.935 18 K CB 0.199 32.509 32.500 -0.317 0.000 0.715 18 K HN 0.503 nan 8.250 nan 0.000 0.439 19 D N -0.932 119.314 120.400 -0.257 0.000 2.392 19 D HA 0.039 4.674 4.640 -0.007 0.000 0.206 19 D C -0.370 175.416 176.300 -0.856 0.000 1.046 19 D CA 0.523 54.170 54.000 -0.588 0.000 0.865 19 D CB 0.553 40.860 40.800 -0.822 0.000 0.969 19 D HN 0.043 nan 8.370 nan 0.000 0.509 20 F N 0.499 120.434 119.950 -0.025 0.000 2.564 20 F HA 0.307 4.828 4.527 -0.009 0.000 0.361 20 F C -1.938 173.885 175.800 0.039 0.000 1.161 20 F CA -2.064 55.923 58.000 -0.021 0.000 1.198 20 F CB 1.696 40.644 39.000 -0.087 0.000 1.424 20 F HN -0.259 nan 8.300 nan 0.000 0.517 21 P HA -0.173 nan 4.420 nan 0.000 0.220 21 P C 1.864 179.245 177.300 0.134 0.000 1.144 21 P CA 1.238 64.417 63.100 0.131 0.000 0.800 21 P CB 0.366 32.108 31.700 0.071 0.000 0.772 22 I N -1.444 119.206 120.570 0.134 0.000 3.334 22 I HA -0.105 4.061 4.170 -0.007 0.000 0.282 22 I C 1.768 177.954 176.117 0.116 0.000 1.313 22 I CA 0.266 61.630 61.300 0.105 0.000 1.396 22 I CB -0.129 37.921 38.000 0.085 0.000 1.054 22 I HN -0.110 nan 8.210 nan 0.000 0.495 23 A N 1.581 124.497 122.820 0.161 0.000 1.978 23 A HA -0.200 4.115 4.320 -0.007 0.000 0.220 23 A C 1.856 179.505 177.584 0.110 0.000 1.170 23 A CA 1.685 53.828 52.037 0.176 0.000 0.636 23 A CB -0.308 18.858 19.000 0.277 0.000 0.810 23 A HN 0.597 nan 8.150 nan 0.000 0.448 24 K N -0.137 120.316 120.400 0.087 0.000 2.832 24 K HA 0.360 4.676 4.320 -0.007 0.000 0.211 24 K C 0.529 177.152 176.600 0.039 0.000 1.112 24 K CA 0.133 56.441 56.287 0.035 0.000 1.108 24 K CB 0.064 32.559 32.500 -0.008 0.000 0.899 24 K HN 0.197 nan 8.250 nan 0.000 0.464 25 G N 1.141 109.974 108.800 0.056 0.000 2.588 25 G HA2 0.023 3.979 3.960 -0.007 0.000 0.278 25 G HA3 0.023 3.979 3.960 -0.007 0.000 0.278 25 G C 0.450 175.381 174.900 0.051 0.000 1.307 25 G CA -0.458 44.674 45.100 0.053 0.000 1.016 25 G HN 0.233 nan 8.290 nan 0.000 0.503 26 E N -0.610 119.621 120.200 0.052 0.000 2.435 26 E HA -0.033 4.313 4.350 -0.007 0.000 0.195 26 E C 1.317 177.964 176.600 0.079 0.000 1.029 26 E CA 0.364 56.797 56.400 0.055 0.000 0.865 26 E CB 0.271 30.000 29.700 0.048 0.000 0.833 26 E HN 0.663 nan 8.360 nan 0.000 0.510 27 R N 0.657 121.214 120.500 0.095 0.000 2.772 27 R HA 0.231 4.567 4.340 -0.007 0.000 0.358 27 R C -0.089 176.313 176.300 0.169 0.000 1.143 27 R CA -0.388 55.796 56.100 0.140 0.000 1.153 27 R CB 0.310 30.695 30.300 0.142 0.000 1.329 27 R HN -0.207 nan 8.270 nan 0.000 0.615 28 Q N 0.962 120.846 119.800 0.140 0.000 2.354 28 Q HA 0.315 4.651 4.340 -0.007 0.000 0.244 28 Q C -0.413 175.684 176.000 0.162 0.000 0.969 28 Q CA 0.104 55.991 55.803 0.140 0.000 0.885 28 Q CB 1.902 30.697 28.738 0.096 0.000 1.241 28 Q HN 0.329 nan 8.270 nan 0.000 0.461 29 S N 1.810 117.600 115.700 0.151 0.000 2.634 29 S HA 0.654 5.120 4.470 -0.007 0.000 0.296 29 S C -2.356 172.231 174.600 -0.022 0.000 1.104 29 S CA -1.177 57.059 58.200 0.060 0.000 0.920 29 S CB 1.925 65.148 63.200 0.039 0.000 1.111 29 S HN 0.436 nan 8.310 nan 0.000 0.493 30 P HA 0.481 nan 4.420 nan 0.000 0.289 30 P C -0.809 176.325 177.300 -0.278 0.000 1.299 30 P CA -0.413 62.368 63.100 -0.531 0.000 0.766 30 P CB 0.366 31.586 31.700 -0.800 0.000 1.226 31 V N -4.583 115.160 119.914 -0.284 0.000 3.181 31 V HA 0.599 4.715 4.120 -0.007 0.000 0.308 31 V C -1.156 174.875 176.094 -0.105 0.000 1.214 31 V CA -1.077 61.118 62.300 -0.176 0.000 1.053 31 V CB 1.570 33.221 31.823 -0.287 0.000 1.069 31 V HN 0.418 nan 8.190 nan 0.000 0.441 32 D N 0.694 121.020 120.400 -0.123 0.000 2.225 32 D HA 0.504 5.139 4.640 -0.007 0.000 0.248 32 D C -0.468 175.725 176.300 -0.178 0.000 1.096 32 D CA -0.183 53.750 54.000 -0.112 0.000 0.863 32 D CB 1.041 41.785 40.800 -0.093 0.000 1.156 32 D HN 0.665 nan 8.370 nan 0.000 0.450 33 I N 3.419 123.852 120.570 -0.228 0.000 2.291 33 I HA 0.131 4.297 4.170 -0.007 0.000 0.290 33 I C 0.003 175.919 176.117 -0.335 0.000 1.050 33 I CA -0.578 60.490 61.300 -0.387 0.000 1.245 33 I CB 1.036 38.642 38.000 -0.656 0.000 1.405 33 I HN 0.353 nan 8.210 nan 0.000 0.478 34 D N 5.329 125.582 120.400 -0.245 0.000 2.393 34 D HA 0.008 4.644 4.640 -0.007 0.000 0.232 34 D C 1.451 177.647 176.300 -0.174 0.000 1.192 34 D CA -0.164 53.750 54.000 -0.143 0.000 0.882 34 D CB 1.157 41.917 40.800 -0.068 0.000 1.038 34 D HN 0.657 nan 8.370 nan 0.000 0.499 35 T N 1.199 115.625 114.554 -0.212 0.000 3.051 35 T HA -0.147 4.198 4.350 -0.007 0.000 0.269 35 T C 1.250 175.803 174.700 -0.246 0.000 1.127 35 T CA 0.983 62.970 62.100 -0.188 0.000 1.107 35 T CB -0.206 68.591 68.868 -0.118 0.000 0.898 35 T HN 0.451 nan 8.240 nan 0.000 0.517 36 H N -0.379 118.700 119.070 0.015 0.000 2.562 36 H HA 0.234 4.786 4.556 -0.007 0.000 0.267 36 H C 1.874 177.206 175.328 0.006 0.000 0.959 36 H CA 0.984 57.043 56.048 0.017 0.000 1.204 36 H CB 0.313 30.080 29.762 0.009 0.000 1.430 36 H HN 0.393 nan 8.280 nan 0.000 0.545 37 T N 0.213 114.807 114.554 0.066 0.000 3.015 37 T HA 0.275 4.621 4.350 -0.007 0.000 0.250 37 T C 0.943 175.650 174.700 0.012 0.000 1.057 37 T CA 0.143 62.264 62.100 0.034 0.000 1.066 37 T CB 0.013 68.889 68.868 0.013 0.000 0.959 37 T HN 0.320 nan 8.240 nan 0.000 0.488 38 A N 2.278 125.095 122.820 -0.004 0.000 2.540 38 A HA 0.269 4.585 4.320 -0.007 0.000 0.239 38 A C 0.456 178.058 177.584 0.029 0.000 1.061 38 A CA 0.290 52.339 52.037 0.019 0.000 0.758 38 A CB 0.149 19.195 19.000 0.077 0.000 0.991 38 A HN 0.134 nan 8.150 nan 0.000 0.502 39 K N 2.168 122.584 120.400 0.027 0.000 2.227 39 K HA 0.162 4.478 4.320 -0.007 0.000 0.280 39 K C -1.032 175.558 176.600 -0.016 0.000 1.041 39 K CA -0.347 55.950 56.287 0.015 0.000 0.905 39 K CB 0.732 33.236 32.500 0.007 0.000 1.068 39 K HN 0.685 nan 8.250 nan 0.000 0.470 40 Y N 3.464 123.709 120.300 -0.092 0.000 2.569 40 Y HA -0.006 4.539 4.550 -0.007 0.000 0.332 40 Y C -0.369 175.480 175.900 -0.085 0.000 1.120 40 Y CA -0.060 57.957 58.100 -0.139 0.000 1.416 40 Y CB 0.401 38.778 38.460 -0.138 0.000 1.210 40 Y HN 0.451 nan 8.280 nan 0.000 0.528 41 D N 8.763 128.659 120.400 -0.840 0.000 2.461 41 D HA 0.330 4.966 4.640 -0.007 0.000 0.240 41 D C -2.298 173.467 176.300 -0.892 0.000 1.094 41 D CA -2.645 50.970 54.000 -0.642 0.000 0.868 41 D CB 1.816 42.442 40.800 -0.291 0.000 1.062 41 D HN 0.326 nan 8.370 nan 0.000 0.530 42 P HA -0.031 nan 4.420 nan 0.000 0.230 42 P C 0.800 177.988 177.300 -0.187 0.000 1.158 42 P CA 0.542 63.394 63.100 -0.414 0.000 0.769 42 P CB 0.153 31.801 31.700 -0.086 0.000 0.807 43 S N -1.910 113.687 115.700 -0.172 0.000 2.634 43 S HA 0.128 4.594 4.470 -0.007 0.000 0.221 43 S C 0.470 175.033 174.600 -0.061 0.000 0.952 43 S CA -0.238 57.913 58.200 -0.082 0.000 0.930 43 S CB -0.815 62.350 63.200 -0.058 0.000 0.780 43 S HN -0.127 nan 8.310 nan 0.000 0.498 44 L N 2.412 123.581 121.223 -0.089 0.000 2.326 44 L HA 0.483 4.818 4.340 -0.007 0.000 0.278 44 L C 0.249 177.136 176.870 0.030 0.000 1.092 44 L CA -0.007 54.830 54.840 -0.006 0.000 0.810 44 L CB 0.689 42.749 42.059 0.001 0.000 1.153 44 L HN 0.097 nan 8.230 nan 0.000 0.439 45 K N 3.573 124.016 120.400 0.072 0.000 2.098 45 K HA 0.472 4.788 4.320 -0.007 0.000 0.257 45 K C -2.277 174.393 176.600 0.116 0.000 0.999 45 K CA -1.531 54.792 56.287 0.060 0.000 0.924 45 K CB 0.216 32.732 32.500 0.027 0.000 1.028 45 K HN 0.327 nan 8.250 nan 0.000 0.466 46 P HA 0.003 nan 4.420 nan 0.000 0.269 46 P C -0.587 176.741 177.300 0.047 0.000 1.215 46 P CA -0.116 63.042 63.100 0.098 0.000 0.780 46 P CB 0.448 32.170 31.700 0.037 0.000 0.898 47 L N 0.984 122.221 121.223 0.022 0.000 2.436 47 L HA 0.285 4.621 4.340 -0.007 0.000 0.265 47 L C 0.844 177.632 176.870 -0.137 0.000 1.168 47 L CA 0.234 54.990 54.840 -0.140 0.000 0.815 47 L CB 0.640 42.554 42.059 -0.241 0.000 1.109 47 L HN 0.349 nan 8.230 nan 0.000 0.462 48 S N 1.871 117.460 115.700 -0.185 0.000 2.718 48 S HA 0.463 4.929 4.470 -0.007 0.000 0.294 48 S C -0.802 173.645 174.600 -0.254 0.000 1.157 48 S CA -0.591 57.502 58.200 -0.178 0.000 1.121 48 S CB 0.719 63.839 63.200 -0.133 0.000 1.015 48 S HN 0.258 nan 8.310 nan 0.000 0.479 49 V N 4.634 124.362 119.914 -0.309 0.000 2.350 49 V HA 0.478 4.593 4.120 -0.007 0.000 0.276 49 V C 0.019 175.840 176.094 -0.455 0.000 1.028 49 V CA -0.517 61.477 62.300 -0.510 0.000 0.860 49 V CB 1.471 32.910 31.823 -0.641 0.000 0.990 49 V HN 0.814 nan 8.190 nan 0.000 0.453 50 S N 4.956 120.417 115.700 -0.398 0.000 2.577 50 S HA 0.479 4.945 4.470 -0.007 0.000 0.294 50 S C -0.324 174.279 174.600 0.003 0.000 1.161 50 S CA -0.358 57.741 58.200 -0.167 0.000 1.143 50 S CB 0.241 63.393 63.200 -0.080 0.000 0.991 50 S HN 0.668 nan 8.310 nan 0.000 0.475 51 Y N 1.360 121.631 120.300 -0.049 0.000 2.500 51 Y HA 0.117 4.665 4.550 -0.005 0.000 0.246 51 Y C 1.878 177.761 175.900 -0.029 0.000 1.146 51 Y CA -1.238 56.831 58.100 -0.050 0.000 1.230 51 Y CB -0.137 38.284 38.460 -0.065 0.000 1.214 51 Y HN 0.583 nan 8.280 nan 0.000 0.526 52 D N -0.374 120.096 120.400 0.117 0.000 2.263 52 D HA -0.188 4.448 4.640 -0.007 0.000 0.208 52 D C 1.024 177.360 176.300 0.060 0.000 0.971 52 D CA 0.968 55.008 54.000 0.066 0.000 0.867 52 D CB 0.168 40.986 40.800 0.030 0.000 0.929 52 D HN 0.211 nan 8.370 nan 0.000 0.492 53 Q N 0.221 120.064 119.800 0.071 0.000 2.188 53 Q HA 0.406 4.742 4.340 -0.007 0.000 0.212 53 Q C -0.391 175.659 176.000 0.084 0.000 0.846 53 Q CA -0.363 55.478 55.803 0.063 0.000 0.989 53 Q CB 0.647 29.414 28.738 0.048 0.000 1.114 53 Q HN 0.354 nan 8.270 nan 0.000 0.488 54 A N 0.105 122.987 122.820 0.102 0.000 2.462 54 A HA 0.431 4.746 4.320 -0.007 0.000 0.243 54 A C -0.186 177.531 177.584 0.221 0.000 1.076 54 A CA 0.258 52.385 52.037 0.150 0.000 0.773 54 A CB 0.316 19.373 19.000 0.095 0.000 1.010 54 A HN 0.209 nan 8.150 nan 0.000 0.493 55 T N 2.244 116.977 114.554 0.298 0.000 2.864 55 T HA 0.479 4.824 4.350 -0.007 0.000 0.299 55 T C 0.094 174.890 174.700 0.161 0.000 1.011 55 T CA -0.222 61.990 62.100 0.186 0.000 0.975 55 T CB 0.893 69.828 68.868 0.111 0.000 0.962 55 T HN 0.924 nan 8.240 nan 0.000 0.448 56 S N 3.157 118.829 115.700 -0.046 0.000 2.610 56 S HA 0.644 5.110 4.470 -0.007 0.000 0.273 56 S C 0.662 175.153 174.600 -0.182 0.000 1.274 56 S CA -0.866 57.071 58.200 -0.438 0.000 1.023 56 S CB 1.030 63.953 63.200 -0.462 0.000 0.962 56 S HN 0.603 nan 8.310 nan 0.000 0.523 57 L N 0.247 121.363 121.223 -0.178 0.000 2.638 57 L HA 0.409 4.745 4.340 -0.007 0.000 0.195 57 L C 0.615 177.473 176.870 -0.021 0.000 1.065 57 L CA -0.202 54.595 54.840 -0.071 0.000 0.859 57 L CB 0.098 42.128 42.059 -0.049 0.000 1.269 57 L HN 0.849 nan 8.230 nan 0.000 0.484 58 R N -0.626 119.852 120.500 -0.038 0.000 2.747 58 R HA 0.616 4.952 4.340 -0.007 0.000 0.272 58 R C -1.423 174.817 176.300 -0.100 0.000 1.032 58 R CA -0.638 55.461 56.100 -0.002 0.000 0.896 58 R CB 1.631 31.915 30.300 -0.027 0.000 1.253 58 R HN -0.034 nan 8.270 nan 0.000 0.461 59 I N 1.574 122.044 120.570 -0.167 0.000 2.545 59 I HA 0.649 4.815 4.170 -0.007 0.000 0.292 59 I C -1.538 174.471 176.117 -0.180 0.000 1.040 59 I CA -1.364 59.761 61.300 -0.290 0.000 1.068 59 I CB 1.809 39.396 38.000 -0.688 0.000 1.251 59 I HN 0.762 nan 8.210 nan 0.000 0.424 60 L N 4.781 125.933 121.223 -0.119 0.000 2.415 60 L HA 0.669 5.005 4.340 -0.007 0.000 0.256 60 L C -1.571 175.279 176.870 -0.034 0.000 1.010 60 L CA -0.831 53.960 54.840 -0.081 0.000 0.826 60 L CB 1.938 43.957 42.059 -0.067 0.000 1.405 60 L HN 0.487 nan 8.230 nan 0.000 0.410 61 N N 1.613 120.289 118.700 -0.041 0.000 2.469 61 N HA 0.219 4.955 4.740 -0.007 0.000 0.253 61 N C -0.430 175.049 175.510 -0.052 0.000 0.970 61 N CA -0.418 52.621 53.050 -0.017 0.000 0.940 61 N CB 1.085 39.558 38.487 -0.024 0.000 1.128 61 N HN 0.888 nan 8.380 nan 0.000 0.503 62 N N 3.053 121.688 118.700 -0.109 0.000 2.270 62 N HA 0.157 4.893 4.740 -0.007 0.000 0.198 62 N C 1.028 176.443 175.510 -0.158 0.000 1.117 62 N CA 0.394 53.350 53.050 -0.156 0.000 0.845 62 N CB 0.083 38.438 38.487 -0.220 0.000 0.980 62 N HN 0.667 nan 8.380 nan 0.000 0.486 63 G N 0.472 109.226 108.800 -0.077 0.000 2.195 63 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.246 63 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.246 63 G C 0.637 175.674 174.900 0.228 0.000 0.984 63 G CA 0.598 45.731 45.100 0.055 0.000 0.633 63 G HN 0.741 nan 8.290 nan 0.000 0.525 64 H N -1.512 117.672 119.070 0.190 0.000 3.622 64 H HA 0.712 5.274 4.556 0.011 0.000 0.259 64 H C 0.725 176.193 175.328 0.235 0.000 1.145 64 H CA 0.904 57.152 56.048 0.334 0.000 1.178 64 H CB 0.220 30.114 29.762 0.220 0.000 1.542 64 H HN 1.469 nan 8.280 nan 0.000 0.586 65 A N 1.115 123.880 122.820 -0.091 0.000 2.457 65 A HA 0.502 4.818 4.320 -0.007 0.000 0.305 65 A C -2.051 175.569 177.584 0.060 0.000 1.110 65 A CA -0.567 51.474 52.037 0.007 0.000 0.616 65 A CB 0.517 19.519 19.000 0.004 0.000 1.371 65 A HN 0.250 nan 8.150 nan 0.000 0.525 66 F N 0.080 120.081 119.950 0.086 0.000 2.540 66 F HA 0.764 5.274 4.527 -0.028 0.000 0.317 66 F C -0.688 175.116 175.800 0.005 0.000 1.104 66 F CA -0.819 57.161 58.000 -0.033 0.000 0.913 66 F CB 1.401 40.333 39.000 -0.113 0.000 1.170 66 F HN 0.502 nan 8.300 nan 0.000 0.450 67 N N 2.234 120.949 118.700 0.024 0.000 2.362 67 N HA 0.590 5.326 4.740 -0.007 0.000 0.298 67 N C -1.664 173.741 175.510 -0.174 0.000 1.048 67 N CA -1.013 51.992 53.050 -0.075 0.000 0.858 67 N CB 2.831 41.282 38.487 -0.060 0.000 1.218 67 N HN 0.420 nan 8.380 nan 0.000 0.488 68 V N 2.234 121.913 119.914 -0.391 0.000 2.370 68 V HA 0.217 4.332 4.120 -0.007 0.000 0.279 68 V C -0.123 175.738 176.094 -0.388 0.000 1.029 68 V CA -0.454 61.510 62.300 -0.560 0.000 0.870 68 V CB 1.108 32.291 31.823 -1.066 0.000 0.984 68 V HN 0.664 nan 8.190 nan 0.000 0.451 69 E N 3.902 123.926 120.200 -0.294 0.000 2.222 69 E HA 0.667 5.012 4.350 -0.007 0.000 0.272 69 E C -1.415 175.010 176.600 -0.292 0.000 0.982 69 E CA -0.380 55.929 56.400 -0.152 0.000 0.842 69 E CB 1.862 31.511 29.700 -0.085 0.000 1.144 69 E HN 0.494 nan 8.360 nan 0.000 0.397 70 F N 0.478 120.424 119.950 -0.007 0.000 2.577 70 F HA 0.187 4.711 4.527 -0.006 0.000 0.318 70 F C 0.006 175.832 175.800 0.042 0.000 1.065 70 F CA -1.173 56.842 58.000 0.025 0.000 0.929 70 F CB 1.386 40.395 39.000 0.014 0.000 1.237 70 F HN 0.301 nan 8.300 nan 0.000 0.468 71 D N 1.690 122.231 120.400 0.235 0.000 2.338 71 D HA 0.086 4.721 4.640 -0.007 0.000 0.255 71 D C -0.228 176.189 176.300 0.194 0.000 1.237 71 D CA -0.176 53.925 54.000 0.168 0.000 0.883 71 D CB 0.438 41.310 40.800 0.119 0.000 1.087 71 D HN 0.532 nan 8.370 nan 0.000 0.485 72 D N 1.343 121.874 120.400 0.219 0.000 2.755 72 D HA -0.020 4.616 4.640 -0.007 0.000 0.257 72 D C 0.612 177.080 176.300 0.280 0.000 1.291 72 D CA -0.337 53.817 54.000 0.257 0.000 0.836 72 D CB -0.288 40.770 40.800 0.431 0.000 1.059 72 D HN 0.185 nan 8.370 nan 0.000 0.486 73 S N -1.053 114.760 115.700 0.189 0.000 2.558 73 S HA 0.100 4.566 4.470 -0.007 0.000 0.217 73 S C 0.598 175.273 174.600 0.124 0.000 0.975 73 S CA -0.047 58.251 58.200 0.164 0.000 0.912 73 S CB 0.062 63.332 63.200 0.117 0.000 0.776 73 S HN 0.301 nan 8.310 nan 0.000 0.526 74 Q N -0.031 119.826 119.800 0.095 0.000 2.482 74 Q HA 0.323 4.659 4.340 -0.007 0.000 0.286 74 Q C -2.036 173.975 176.000 0.019 0.000 1.007 74 Q CA -0.885 54.950 55.803 0.052 0.000 0.801 74 Q CB 1.126 29.890 28.738 0.044 0.000 1.455 74 Q HN 0.018 nan 8.270 nan 0.000 0.398 75 D N 1.663 122.057 120.400 -0.010 0.000 2.597 75 D HA 0.054 4.690 4.640 -0.007 0.000 0.228 75 D C 0.155 176.455 176.300 -0.001 0.000 1.120 75 D CA 0.570 54.550 54.000 -0.033 0.000 1.083 75 D CB 0.345 41.117 40.800 -0.046 0.000 1.116 75 D HN 0.293 nan 8.370 nan 0.000 0.487 76 K N 0.287 120.698 120.400 0.017 0.000 2.214 76 K HA 0.257 4.573 4.320 -0.007 0.000 0.201 76 K C 0.541 177.177 176.600 0.059 0.000 1.049 76 K CA 0.297 56.610 56.287 0.043 0.000 0.978 76 K CB 0.695 33.234 32.500 0.064 0.000 0.842 76 K HN 0.164 nan 8.250 nan 0.000 0.474 77 A N 1.743 124.596 122.820 0.055 0.000 2.410 77 A HA 0.512 4.827 4.320 -0.007 0.000 0.289 77 A C -0.708 176.967 177.584 0.151 0.000 1.200 77 A CA -0.656 51.453 52.037 0.121 0.000 0.751 77 A CB 0.700 19.608 19.000 -0.155 0.000 1.161 77 A HN 0.015 nan 8.150 nan 0.000 0.459 78 V N 0.374 120.409 119.914 0.202 0.000 3.078 78 V HA 0.795 4.911 4.120 -0.007 0.000 0.311 78 V C -0.883 175.210 176.094 -0.001 0.000 1.138 78 V CA -0.969 61.396 62.300 0.109 0.000 1.007 78 V CB 1.975 33.797 31.823 -0.003 0.000 1.045 78 V HN 0.799 nan 8.190 nan 0.000 0.432 79 L N 3.000 124.173 121.223 -0.083 0.000 2.362 79 L HA 0.786 5.121 4.340 -0.007 0.000 0.275 79 L C -0.525 176.232 176.870 -0.189 0.000 0.998 79 L CA -0.360 54.312 54.840 -0.280 0.000 0.820 79 L CB 1.710 43.377 42.059 -0.654 0.000 1.270 79 L HN 1.160 nan 8.230 nan 0.000 0.415 80 K N 2.893 123.174 120.400 -0.199 0.000 2.556 80 K HA 0.812 5.128 4.320 -0.007 0.000 0.289 80 K C -0.186 176.320 176.600 -0.157 0.000 1.040 80 K CA -0.226 55.985 56.287 -0.126 0.000 0.894 80 K CB 1.517 33.980 32.500 -0.061 0.000 1.547 80 K HN 0.697 nan 8.250 nan 0.000 0.417 81 G N -0.602 108.134 108.800 -0.108 0.000 2.642 81 G HA2 0.184 4.140 3.960 -0.007 0.000 0.231 81 G HA3 0.184 4.140 3.960 -0.007 0.000 0.231 81 G C 0.570 175.393 174.900 -0.128 0.000 1.338 81 G CA 0.489 45.533 45.100 -0.094 0.000 0.883 81 G HN 1.866 nan 8.290 nan 0.000 0.570 82 G N -1.008 107.748 108.800 -0.075 0.000 2.574 82 G HA2 -0.004 3.952 3.960 -0.007 0.000 0.286 82 G HA3 -0.004 3.952 3.960 -0.007 0.000 0.286 82 G C -0.428 174.471 174.900 -0.003 0.000 1.212 82 G CA 1.495 46.566 45.100 -0.049 0.000 0.979 82 G HN 1.593 nan 8.290 nan 0.000 0.557 83 P HA 0.232 nan 4.420 nan 0.000 0.255 83 P C 0.764 178.032 177.300 -0.053 0.000 1.248 83 P CA 0.282 63.380 63.100 -0.005 0.000 0.807 83 P CB 0.006 31.733 31.700 0.044 0.000 1.150 84 L N 0.534 121.683 121.223 -0.123 0.000 2.395 84 L HA 0.351 4.687 4.340 -0.007 0.000 0.269 84 L C 0.317 177.188 176.870 0.002 0.000 1.133 84 L CA -0.108 54.666 54.840 -0.110 0.000 0.812 84 L CB 0.265 42.148 42.059 -0.293 0.000 1.125 84 L HN -0.235 nan 8.230 nan 0.000 0.452 85 D N 2.248 122.702 120.400 0.090 0.000 2.471 85 D HA 0.550 5.186 4.640 -0.007 0.000 0.245 85 D C 0.277 176.646 176.300 0.116 0.000 1.116 85 D CA 0.304 54.350 54.000 0.076 0.000 0.853 85 D CB 1.871 42.705 40.800 0.056 0.000 1.123 85 D HN 0.785 nan 8.370 nan 0.000 0.540 86 G N 1.816 110.649 108.800 0.055 0.000 2.655 86 G HA2 -0.142 3.814 3.960 -0.007 0.000 0.680 86 G HA3 -0.142 3.814 3.960 -0.007 0.000 0.680 86 G C -0.493 174.443 174.900 0.060 0.000 1.302 86 G CA -0.953 44.142 45.100 -0.007 0.000 0.872 86 G HN 0.379 nan 8.290 nan 0.000 0.540 87 T N 0.846 115.360 114.554 -0.066 0.000 2.837 87 T HA 0.609 4.954 4.350 -0.007 0.000 0.285 87 T C -0.910 173.690 174.700 -0.166 0.000 0.984 87 T CA 0.111 62.183 62.100 -0.047 0.000 1.049 87 T CB 1.069 69.879 68.868 -0.096 0.000 0.947 87 T HN 0.484 nan 8.240 nan 0.000 0.472 88 Y N 1.838 122.030 120.300 -0.179 0.000 2.341 88 Y HA 0.468 5.013 4.550 -0.009 0.000 0.338 88 Y C 0.823 176.614 175.900 -0.182 0.000 0.965 88 Y CA -1.082 56.908 58.100 -0.183 0.000 1.108 88 Y CB 1.151 39.531 38.460 -0.134 0.000 1.180 88 Y HN 0.366 nan 8.280 nan 0.000 0.458 89 R N 2.463 122.773 120.500 -0.316 0.000 2.349 89 R HA 0.404 4.740 4.340 -0.007 0.000 0.299 89 R C -0.958 175.229 176.300 -0.188 0.000 1.027 89 R CA -1.178 54.719 56.100 -0.339 0.000 0.958 89 R CB 1.241 31.105 30.300 -0.726 0.000 1.047 89 R HN 0.536 nan 8.270 nan 0.000 0.468 90 L N 4.042 125.206 121.223 -0.098 0.000 2.418 90 L HA 0.090 4.425 4.340 -0.007 0.000 0.274 90 L C 0.484 177.272 176.870 -0.137 0.000 1.135 90 L CA 0.839 55.472 54.840 -0.344 0.000 0.870 90 L CB 0.455 42.184 42.059 -0.550 0.000 1.154 90 L HN 0.804 nan 8.230 nan 0.000 0.462 91 I N 2.519 123.075 120.570 -0.023 0.000 3.883 91 I HA 0.193 4.359 4.170 -0.007 0.000 0.305 91 I C -0.424 175.785 176.117 0.153 0.000 1.247 91 I CA 0.050 61.452 61.300 0.170 0.000 1.350 91 I CB 0.278 38.456 38.000 0.296 0.000 1.194 91 I HN 0.891 nan 8.210 nan 0.000 0.441 92 Q N 0.477 120.329 119.800 0.086 0.000 2.776 92 Q HA 0.375 4.710 4.340 -0.007 0.000 0.289 92 Q C -1.297 174.798 176.000 0.158 0.000 0.912 92 Q CA -0.774 55.121 55.803 0.154 0.000 0.789 92 Q CB 1.163 29.935 28.738 0.056 0.000 1.498 92 Q HN 0.150 nan 8.270 nan 0.000 0.408 93 F N -1.037 119.001 119.950 0.147 0.000 2.588 93 F HA 0.943 5.470 4.527 -0.001 0.000 0.310 93 F C -1.087 174.702 175.800 -0.020 0.000 1.082 93 F CA -0.571 57.408 58.000 -0.036 0.000 0.929 93 F CB 1.929 40.886 39.000 -0.071 0.000 1.254 93 F HN 0.879 nan 8.300 nan 0.000 0.455 94 H N -0.153 118.997 119.070 0.133 0.000 2.960 94 H HA 0.664 5.220 4.556 -0.000 0.000 0.323 94 H C -2.241 172.981 175.328 -0.176 0.000 1.326 94 H CA -1.193 54.829 56.048 -0.044 0.000 1.124 94 H CB 1.779 31.539 29.762 -0.003 0.000 1.853 94 H HN 0.647 nan 8.280 nan 0.000 0.536 95 F N 0.042 120.072 119.950 0.135 0.000 2.620 95 F HA 0.560 5.079 4.527 -0.014 0.000 0.320 95 F C 0.046 176.047 175.800 0.335 0.000 1.069 95 F CA -0.853 57.290 58.000 0.238 0.000 0.953 95 F CB 1.902 41.140 39.000 0.396 0.000 1.322 95 F HN 0.908 nan 8.300 nan 0.000 0.479 96 C N 0.069 119.695 119.300 0.543 0.000 2.482 96 C HA 0.927 5.383 4.460 -0.007 0.000 0.317 96 C C -1.258 174.051 174.990 0.531 0.000 1.197 96 C CA -0.995 58.219 59.018 0.327 0.000 1.432 96 C CB -0.069 27.848 27.740 0.296 0.000 2.062 96 C HN 0.995 nan 8.230 nan 0.000 0.471 97 W N 1.886 123.402 121.300 0.360 0.000 3.047 97 W HA 0.831 5.475 4.660 -0.026 0.000 0.341 97 W C -0.166 176.566 176.519 0.355 0.000 1.225 97 W CA -0.696 56.839 57.345 0.316 0.000 1.150 97 W CB 0.753 30.427 29.460 0.356 0.000 1.470 97 W HN 1.029 nan 8.180 nan 0.000 0.578 98 G N -0.127 108.958 108.800 0.475 0.000 2.552 98 G HA2 0.415 4.371 3.960 -0.007 0.000 0.324 98 G HA3 0.415 4.371 3.960 -0.007 0.000 0.324 98 G C 0.346 175.480 174.900 0.390 0.000 1.217 98 G CA -0.411 44.939 45.100 0.416 0.000 0.989 98 G HN 0.898 nan 8.290 nan 0.000 0.490 99 S N -1.209 114.679 115.700 0.313 0.000 2.461 99 S HA 0.170 4.635 4.470 -0.007 0.000 0.228 99 S C 0.721 175.430 174.600 0.182 0.000 1.005 99 S CA 0.429 58.770 58.200 0.236 0.000 0.942 99 S CB -0.119 63.200 63.200 0.198 0.000 0.776 99 S HN 0.200 nan 8.310 nan 0.000 0.514 100 L N 1.273 122.597 121.223 0.169 0.000 2.303 100 L HA 0.508 4.843 4.340 -0.007 0.000 0.256 100 L C 0.226 177.147 176.870 0.085 0.000 1.034 100 L CA -0.452 54.452 54.840 0.108 0.000 0.832 100 L CB 1.297 43.408 42.059 0.087 0.000 1.403 100 L HN -0.055 nan 8.230 nan 0.000 0.419 101 D N 0.707 121.137 120.400 0.049 0.000 2.264 101 D HA -0.063 4.573 4.640 -0.007 0.000 0.208 101 D C 1.707 178.011 176.300 0.006 0.000 0.966 101 D CA 1.213 55.230 54.000 0.029 0.000 0.864 101 D CB 0.213 41.020 40.800 0.012 0.000 0.933 101 D HN 0.824 nan 8.370 nan 0.000 0.499 102 G N 0.028 108.827 108.800 -0.002 0.000 2.598 102 G HA2 -0.110 3.845 3.960 -0.007 0.000 0.215 102 G HA3 -0.110 3.845 3.960 -0.007 0.000 0.215 102 G C 0.619 175.474 174.900 -0.075 0.000 1.131 102 G CA 0.303 45.382 45.100 -0.037 0.000 0.785 102 G HN 0.405 nan 8.290 nan 0.000 0.539 103 Q N -3.507 116.254 119.800 -0.065 0.000 2.553 103 Q HA 0.619 4.954 4.340 -0.007 0.000 0.293 103 Q C 0.146 176.027 176.000 -0.199 0.000 1.038 103 Q CA -0.531 55.151 55.803 -0.201 0.000 0.777 103 Q CB 1.713 30.376 28.738 -0.125 0.000 1.487 103 Q HN 0.350 nan 8.270 nan 0.000 0.426 104 G N 0.482 108.945 108.800 -0.562 0.000 3.211 104 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.202 104 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.202 104 G C 0.130 174.887 174.900 -0.239 0.000 1.035 104 G CA 0.066 44.954 45.100 -0.353 0.000 0.846 104 G HN 1.119 nan 8.290 nan 0.000 0.464 105 S N 0.394 116.016 115.700 -0.130 0.000 2.600 105 S HA 0.594 5.059 4.470 -0.007 0.000 0.265 105 S C 0.859 175.487 174.600 0.046 0.000 1.325 105 S CA 0.741 59.029 58.200 0.146 0.000 1.002 105 S CB 2.073 65.501 63.200 0.380 0.000 0.921 105 S HN 0.384 nan 8.310 nan 0.000 0.554 106 E N 0.356 120.693 120.200 0.228 0.000 2.110 106 E HA 0.056 4.402 4.350 -0.007 0.000 0.193 106 E C -0.120 176.491 176.600 0.020 0.000 0.950 106 E CA 0.387 56.887 56.400 0.166 0.000 0.840 106 E CB -0.110 29.726 29.700 0.226 0.000 0.809 106 E HN 0.771 nan 8.360 nan 0.000 0.465 107 H N 0.550 119.762 119.070 0.237 0.000 2.629 107 H HA 0.152 4.703 4.556 -0.007 0.000 0.357 107 H C -0.042 175.443 175.328 0.262 0.000 1.121 107 H CA 0.373 56.549 56.048 0.215 0.000 1.406 107 H CB 1.045 30.968 29.762 0.268 0.000 1.456 107 H HN 0.010 nan 8.280 nan 0.000 0.579 108 T N -0.628 114.044 114.554 0.197 0.000 2.907 108 T HA 0.581 4.927 4.350 -0.007 0.000 0.292 108 T C -0.877 173.794 174.700 -0.048 0.000 1.043 108 T CA -1.009 61.102 62.100 0.018 0.000 1.003 108 T CB 1.220 70.052 68.868 -0.060 0.000 1.084 108 T HN 0.269 nan 8.240 nan 0.000 0.483 109 V N 2.841 122.680 119.914 -0.126 0.000 2.326 109 V HA 0.352 4.468 4.120 -0.007 0.000 0.281 109 V C -0.323 175.692 176.094 -0.132 0.000 1.015 109 V CA -0.583 61.622 62.300 -0.159 0.000 0.823 109 V CB 0.631 32.406 31.823 -0.080 0.000 1.009 109 V HN 1.126 nan 8.190 nan 0.000 0.436 110 D N 4.586 124.909 120.400 -0.129 0.000 2.751 110 D HA -0.187 4.449 4.640 -0.007 0.000 0.233 110 D C 1.063 177.316 176.300 -0.078 0.000 1.149 110 D CA 1.083 55.037 54.000 -0.077 0.000 0.682 110 D CB -0.462 40.319 40.800 -0.032 0.000 1.068 110 D HN 0.908 nan 8.370 nan 0.000 0.429 111 K N -2.882 117.462 120.400 -0.094 0.000 3.553 111 K HA -0.256 4.060 4.320 -0.007 0.000 0.303 111 K C 0.611 177.136 176.600 -0.126 0.000 1.327 111 K CA 1.279 57.511 56.287 -0.092 0.000 0.983 111 K CB -1.259 31.201 32.500 -0.067 0.000 1.275 111 K HN 0.514 nan 8.250 nan 0.000 0.453 112 K N 2.566 122.866 120.400 -0.167 0.000 2.368 112 K HA 0.131 4.447 4.320 -0.007 0.000 0.282 112 K C -0.487 175.916 176.600 -0.328 0.000 1.035 112 K CA 0.172 56.301 56.287 -0.264 0.000 0.973 112 K CB 0.532 32.827 32.500 -0.340 0.000 0.957 112 K HN 0.005 nan 8.250 nan 0.000 0.474 113 K N 3.459 123.658 120.400 -0.336 0.000 2.182 113 K HA 0.232 4.547 4.320 -0.007 0.000 0.262 113 K C -1.059 175.322 176.600 -0.364 0.000 0.957 113 K CA -0.702 55.408 56.287 -0.295 0.000 0.842 113 K CB 1.125 33.465 32.500 -0.268 0.000 1.099 113 K HN 0.381 nan 8.250 nan 0.000 0.438 114 Y N 0.011 120.205 120.300 -0.178 0.000 2.488 114 Y HA 0.214 4.759 4.550 -0.008 0.000 0.325 114 Y C 1.394 177.277 175.900 -0.029 0.000 1.204 114 Y CA -0.241 57.804 58.100 -0.092 0.000 1.229 114 Y CB 1.408 39.838 38.460 -0.050 0.000 1.274 114 Y HN 0.775 nan 8.280 nan 0.000 0.493 115 A N 1.463 124.410 122.820 0.211 0.000 1.940 115 A HA 0.250 4.566 4.320 -0.007 0.000 0.219 115 A C 0.869 178.572 177.584 0.198 0.000 1.176 115 A CA 1.931 54.052 52.037 0.140 0.000 0.631 115 A CB -0.559 18.503 19.000 0.104 0.000 0.814 115 A HN 0.797 nan 8.150 nan 0.000 0.446 116 A N -2.060 120.926 122.820 0.276 0.000 2.581 116 A HA 0.668 4.984 4.320 -0.007 0.000 0.290 116 A C -0.991 176.825 177.584 0.388 0.000 1.119 116 A CA -0.144 52.111 52.037 0.364 0.000 0.670 116 A CB 0.758 20.013 19.000 0.425 0.000 1.280 116 A HN 0.247 nan 8.150 nan 0.000 0.425 117 E N -0.008 120.425 120.200 0.388 0.000 2.278 117 E HA 0.494 4.839 4.350 -0.007 0.000 0.272 117 E C -2.073 174.567 176.600 0.066 0.000 0.890 117 E CA -0.641 55.892 56.400 0.222 0.000 0.770 117 E CB 1.735 31.567 29.700 0.220 0.000 1.212 117 E HN 0.726 nan 8.360 nan 0.000 0.415 118 L N 4.924 126.120 121.223 -0.045 0.000 2.275 118 L HA 0.418 4.754 4.340 -0.007 0.000 0.288 118 L C -1.521 175.204 176.870 -0.241 0.000 1.046 118 L CA -0.035 54.591 54.840 -0.357 0.000 0.805 118 L CB 0.741 42.580 42.059 -0.366 0.000 1.193 118 L HN 0.604 nan 8.230 nan 0.000 0.426 119 H N 5.417 124.318 119.070 -0.283 0.000 2.646 119 H HA 0.473 5.024 4.556 -0.008 0.000 0.328 119 H C -0.990 174.173 175.328 -0.276 0.000 0.998 119 H CA -0.845 55.080 56.048 -0.206 0.000 1.225 119 H CB 1.378 31.054 29.762 -0.144 0.000 1.457 119 H HN 0.515 nan 8.280 nan 0.000 0.505 120 L N 4.492 125.711 121.223 -0.007 0.000 2.255 120 L HA 0.286 4.621 4.340 -0.007 0.000 0.289 120 L C -0.439 176.391 176.870 -0.067 0.000 1.046 120 L CA -0.661 54.165 54.840 -0.024 0.000 0.816 120 L CB 0.804 42.894 42.059 0.052 0.000 1.197 120 L HN 0.353 nan 8.230 nan 0.000 0.427 121 V N 2.667 122.496 119.914 -0.142 0.000 2.472 121 V HA 0.404 4.520 4.120 -0.007 0.000 0.290 121 V C -0.497 175.465 176.094 -0.221 0.000 1.037 121 V CA -0.650 61.620 62.300 -0.049 0.000 0.908 121 V CB 1.256 33.136 31.823 0.094 0.000 0.985 121 V HN 0.641 nan 8.190 nan 0.000 0.454 122 H N 3.031 122.187 119.070 0.142 0.000 2.768 122 H HA 0.640 5.193 4.556 -0.005 0.000 0.371 122 H C -0.830 174.724 175.328 0.376 0.000 1.151 122 H CA -0.707 55.442 56.048 0.168 0.000 1.165 122 H CB 1.545 31.371 29.762 0.107 0.000 1.722 122 H HN 0.793 nan 8.280 nan 0.000 0.543 123 W N 1.143 122.669 121.300 0.377 0.000 2.761 123 W HA 0.439 5.094 4.660 -0.008 0.000 0.340 123 W C -0.807 175.713 176.519 0.002 0.000 1.072 123 W CA -0.899 56.607 57.345 0.269 0.000 1.215 123 W CB 1.132 30.791 29.460 0.332 0.000 1.420 123 W HN 0.443 nan 8.180 nan 0.000 0.519 124 N N 3.204 121.878 118.700 -0.043 0.000 2.427 124 N HA -0.006 4.730 4.740 -0.007 0.000 0.269 124 N C 0.689 176.145 175.510 -0.089 0.000 1.235 124 N CA 0.589 53.327 53.050 -0.520 0.000 0.934 124 N CB 0.789 38.974 38.487 -0.503 0.000 1.121 124 N HN 0.545 nan 8.380 nan 0.000 0.480 128 Y N 1.675 122.023 120.300 0.080 0.000 2.466 128 Y HA 0.334 4.879 4.550 -0.007 0.000 0.272 128 Y C 1.884 177.828 175.900 0.074 0.000 1.169 128 Y CA 0.770 58.908 58.100 0.063 0.000 1.285 128 Y CB 0.672 39.154 38.460 0.036 0.000 1.078 128 Y HN 0.478 nan 8.280 nan 0.000 0.523 129 G N 0.276 109.244 108.800 0.280 0.000 2.562 129 G HA2 -0.324 3.632 3.960 -0.007 0.000 0.241 129 G HA3 -0.324 3.632 3.960 -0.007 0.000 0.241 129 G C 0.177 175.121 174.900 0.072 0.000 1.120 129 G CA 0.851 46.086 45.100 0.224 0.000 0.673 129 G HN 0.461 nan 8.290 nan 0.000 0.519 130 D N -1.660 118.590 120.400 -0.250 0.000 2.643 130 D HA 0.415 5.050 4.640 -0.007 0.000 0.283 130 D C 0.698 176.442 176.300 -0.927 0.000 1.242 130 D CA -0.424 53.111 54.000 -0.774 0.000 0.863 130 D CB 0.541 41.134 40.800 -0.345 0.000 1.382 130 D HN 0.185 nan 8.370 nan 0.000 0.444 131 F N 1.163 120.387 119.950 -1.211 0.000 2.146 131 F HA 0.098 4.622 4.527 -0.004 0.000 0.298 131 F C 2.258 177.845 175.800 -0.356 0.000 1.096 131 F CA 2.247 59.753 58.000 -0.823 0.000 1.275 131 F CB -0.396 38.203 39.000 -0.668 0.000 1.008 131 F HN 0.548 nan 8.300 nan 0.000 0.480 132 G N 0.400 109.020 108.800 -0.299 0.000 2.448 132 G HA2 -0.215 3.741 3.960 -0.007 0.000 0.219 132 G HA3 -0.215 3.741 3.960 -0.007 0.000 0.219 132 G C 1.742 176.470 174.900 -0.287 0.000 1.127 132 G CA 0.623 45.567 45.100 -0.259 0.000 0.766 132 G HN 0.193 nan 8.290 nan 0.000 0.552 133 K N 0.705 120.946 120.400 -0.264 0.000 2.137 133 K HA 0.225 4.541 4.320 -0.007 0.000 0.202 133 K C 2.869 179.275 176.600 -0.323 0.000 1.052 133 K CA 0.921 57.079 56.287 -0.215 0.000 0.961 133 K CB -0.637 31.805 32.500 -0.098 0.000 0.741 133 K HN 0.225 nan 8.250 nan 0.000 0.452 134 A N 1.656 124.289 122.820 -0.312 0.000 1.908 134 A HA -0.137 4.179 4.320 -0.007 0.000 0.218 134 A C 2.158 179.509 177.584 -0.388 0.000 1.181 134 A CA 2.000 53.855 52.037 -0.303 0.000 0.627 134 A CB -0.886 18.111 19.000 -0.005 0.000 0.818 134 A HN 0.161 nan 8.150 nan 0.000 0.445 135 V N -2.455 117.164 119.914 -0.491 0.000 3.383 135 V HA -0.104 4.011 4.120 -0.007 0.000 0.272 135 V C 1.282 177.206 176.094 -0.283 0.000 1.181 135 V CA 1.870 63.924 62.300 -0.411 0.000 1.171 135 V CB -1.082 30.433 31.823 -0.513 0.000 0.800 135 V HN 0.635 nan 8.190 nan 0.000 0.515 136 Q N -0.173 119.444 119.800 -0.306 0.000 2.282 136 Q HA 0.274 4.610 4.340 -0.007 0.000 0.206 136 Q C 0.016 175.858 176.000 -0.263 0.000 0.878 136 Q CA -0.008 55.651 55.803 -0.240 0.000 0.944 136 Q CB 0.496 29.107 28.738 -0.211 0.000 1.100 136 Q HN 0.661 nan 8.270 nan 0.000 0.509 137 Q N 0.365 119.962 119.800 -0.339 0.000 2.345 137 Q HA 0.229 4.565 4.340 -0.007 0.000 0.268 137 Q C -2.011 173.908 176.000 -0.135 0.000 1.054 137 Q CA -2.135 53.482 55.803 -0.311 0.000 0.835 137 Q CB 1.460 29.767 28.738 -0.718 0.000 1.339 137 Q HN -0.094 nan 8.270 nan 0.000 0.447 138 P HA -0.121 nan 4.420 nan 0.000 0.226 138 P C 0.150 177.480 177.300 0.050 0.000 1.153 138 P CA 1.257 64.360 63.100 0.006 0.000 0.777 138 P CB 0.372 32.086 31.700 0.023 0.000 0.794 139 D N -1.986 118.473 120.400 0.099 0.000 2.571 139 D HA 0.126 4.762 4.640 -0.007 0.000 0.239 139 D C 1.651 178.139 176.300 0.313 0.000 1.267 139 D CA -0.348 53.774 54.000 0.203 0.000 0.823 139 D CB -0.988 39.949 40.800 0.228 0.000 1.056 139 D HN -0.006 nan 8.370 nan 0.000 0.494 140 G N 0.492 109.394 108.800 0.170 0.000 2.418 140 G HA2 0.067 4.023 3.960 -0.007 0.000 0.217 140 G HA3 0.067 4.023 3.960 -0.007 0.000 0.217 140 G C 0.671 175.742 174.900 0.285 0.000 1.158 140 G CA 0.540 45.733 45.100 0.156 0.000 0.771 140 G HN 0.308 nan 8.290 nan 0.000 0.545 141 L N -1.021 120.352 121.223 0.250 0.000 2.327 141 L HA 0.757 5.092 4.340 -0.007 0.000 0.258 141 L C -0.664 176.285 176.870 0.133 0.000 1.024 141 L CA -1.246 53.775 54.840 0.302 0.000 0.825 141 L CB 2.478 44.645 42.059 0.180 0.000 1.386 141 L HN 0.015 nan 8.230 nan 0.000 0.417 142 A N 1.321 124.163 122.820 0.036 0.000 2.357 142 A HA 0.766 5.082 4.320 -0.007 0.000 0.295 142 A C -1.047 176.411 177.584 -0.210 0.000 1.121 142 A CA -0.467 51.379 52.037 -0.318 0.000 0.742 142 A CB 1.375 19.957 19.000 -0.696 0.000 1.181 142 A HN 0.338 nan 8.150 nan 0.000 0.454 143 V N 3.173 122.796 119.914 -0.486 0.000 2.459 143 V HA 0.440 4.556 4.120 -0.007 0.000 0.295 143 V C -0.104 175.802 176.094 -0.313 0.000 1.029 143 V CA -0.527 61.467 62.300 -0.509 0.000 0.874 143 V CB 1.625 32.736 31.823 -1.186 0.000 0.985 143 V HN 0.809 nan 8.190 nan 0.000 0.438 144 L N 4.115 125.295 121.223 -0.072 0.000 2.262 144 L HA 0.706 5.042 4.340 -0.007 0.000 0.288 144 L C 0.646 177.569 176.870 0.089 0.000 1.035 144 L CA -0.104 54.732 54.840 -0.006 0.000 0.820 144 L CB 0.960 43.042 42.059 0.039 0.000 1.204 144 L HN 0.864 nan 8.230 nan 0.000 0.424 145 G N 6.040 114.928 108.800 0.147 0.000 2.335 145 G HA2 0.649 4.604 3.960 -0.007 0.000 0.316 145 G HA3 0.649 4.604 3.960 -0.007 0.000 0.316 145 G C -0.796 174.039 174.900 -0.108 0.000 1.129 145 G CA -0.382 44.825 45.100 0.178 0.000 0.899 145 G HN 0.522 nan 8.290 nan 0.000 0.448 146 I N 1.689 122.158 120.570 -0.168 0.000 2.499 146 I HA 0.325 4.491 4.170 -0.007 0.000 0.288 146 I C -0.832 175.145 176.117 -0.233 0.000 1.048 146 I CA -0.697 60.472 61.300 -0.217 0.000 1.062 146 I CB 2.125 40.077 38.000 -0.080 0.000 1.238 146 I HN 0.242 nan 8.210 nan 0.000 0.426 147 F N 5.762 125.682 119.950 -0.049 0.000 2.389 147 F HA 0.434 4.956 4.527 -0.008 0.000 0.337 147 F C -0.058 175.675 175.800 -0.111 0.000 1.112 147 F CA -0.465 57.419 58.000 -0.192 0.000 1.192 147 F CB 0.655 39.211 39.000 -0.740 0.000 1.185 147 F HN 0.168 nan 8.300 nan 0.000 0.552 148 L N 3.222 124.570 121.223 0.208 0.000 2.349 148 L HA 0.430 4.765 4.340 -0.007 0.000 0.278 148 L C -0.333 176.665 176.870 0.214 0.000 0.996 148 L CA -0.626 54.324 54.840 0.184 0.000 0.825 148 L CB 1.644 43.828 42.059 0.208 0.000 1.243 148 L HN 0.625 nan 8.230 nan 0.000 0.412 149 K N 2.309 122.817 120.400 0.181 0.000 2.295 149 K HA 0.835 5.151 4.320 -0.007 0.000 0.239 149 K C -1.302 175.358 176.600 0.100 0.000 0.991 149 K CA -0.901 55.514 56.287 0.213 0.000 0.845 149 K CB 2.071 34.739 32.500 0.281 0.000 1.197 149 K HN 0.174 nan 8.250 nan 0.000 0.441 150 V N 1.501 121.456 119.914 0.068 0.000 2.383 150 V HA 0.537 4.653 4.120 -0.007 0.000 0.275 150 V C 0.457 176.565 176.094 0.024 0.000 1.036 150 V CA 0.399 62.711 62.300 0.021 0.000 0.889 150 V CB 0.305 32.129 31.823 0.001 0.000 0.985 150 V HN 1.103 nan 8.190 nan 0.000 0.459 151 G N 3.445 112.254 108.800 0.015 0.000 3.078 151 G HA2 0.264 4.220 3.960 -0.007 0.000 0.131 151 G HA3 0.264 4.220 3.960 -0.007 0.000 0.131 151 G C -0.313 174.591 174.900 0.007 0.000 1.219 151 G CA -0.141 44.968 45.100 0.015 0.000 1.319 151 G HN 0.552 nan 8.290 nan 0.000 0.653 152 S N 0.796 116.504 115.700 0.013 0.000 2.585 152 S HA 0.603 5.068 4.470 -0.007 0.000 0.273 152 S C 0.693 175.299 174.600 0.010 0.000 1.339 152 S CA 0.173 58.379 58.200 0.010 0.000 1.028 152 S CB 1.321 64.529 63.200 0.014 0.000 0.906 152 S HN 1.169 nan 8.310 nan 0.000 0.528 153 A N 1.561 124.385 122.820 0.007 0.000 2.406 153 A HA 0.424 4.740 4.320 -0.007 0.000 0.243 153 A C 0.238 177.837 177.584 0.026 0.000 1.082 153 A CA -0.137 51.905 52.037 0.008 0.000 0.786 153 A CB 0.022 19.027 19.000 0.007 0.000 1.029 153 A HN 0.562 nan 8.150 nan 0.000 0.495 154 K N 2.356 122.778 120.400 0.037 0.000 2.414 154 K HA 0.353 4.668 4.320 -0.007 0.000 0.251 154 K C -1.901 174.749 176.600 0.083 0.000 1.037 154 K CA -2.453 53.873 56.287 0.065 0.000 0.980 154 K CB 1.000 33.553 32.500 0.088 0.000 1.280 154 K HN 0.343 nan 8.250 nan 0.000 0.451 155 P HA -0.211 nan 4.420 nan 0.000 0.215 155 P C 1.085 178.455 177.300 0.116 0.000 1.163 155 P CA 1.675 64.820 63.100 0.076 0.000 0.894 155 P CB 0.121 31.854 31.700 0.054 0.000 0.791 156 G N -0.384 108.494 108.800 0.130 0.000 2.498 156 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.219 156 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.219 156 G C 1.397 176.504 174.900 0.345 0.000 1.119 156 G CA 0.471 45.684 45.100 0.188 0.000 0.766 156 G HN 0.345 nan 8.290 nan 0.000 0.552 157 L N -0.612 120.785 121.223 0.290 0.000 2.585 157 L HA 0.382 4.718 4.340 -0.007 0.000 0.226 157 L C 2.289 179.313 176.870 0.255 0.000 1.113 157 L CA 0.830 55.871 54.840 0.337 0.000 0.876 157 L CB 0.217 42.431 42.059 0.260 0.000 1.072 157 L HN 0.139 nan 8.230 nan 0.000 0.468 158 Q N 0.493 120.413 119.800 0.200 0.000 2.124 158 Q HA -0.215 4.121 4.340 -0.007 0.000 0.202 158 Q C 2.068 178.158 176.000 0.151 0.000 0.977 158 Q CA 1.904 57.790 55.803 0.137 0.000 0.850 158 Q CB -0.089 28.709 28.738 0.100 0.000 0.901 158 Q HN 0.504 nan 8.270 nan 0.000 0.429 159 K N -0.968 119.571 120.400 0.232 0.000 2.103 159 K HA -0.115 4.201 4.320 -0.007 0.000 0.207 159 K C 1.924 178.680 176.600 0.259 0.000 1.048 159 K CA 1.436 57.872 56.287 0.249 0.000 0.930 159 K CB -0.073 32.622 32.500 0.324 0.000 0.716 159 K HN 0.104 nan 8.250 nan 0.000 0.444 160 V N 0.619 120.652 119.914 0.199 0.000 2.358 160 V HA -0.190 3.926 4.120 -0.007 0.000 0.246 160 V C 2.221 178.219 176.094 -0.160 0.000 1.047 160 V CA 1.277 63.563 62.300 -0.022 0.000 1.035 160 V CB -0.156 31.660 31.823 -0.012 0.000 0.658 160 V HN 0.079 nan 8.190 nan 0.000 0.452 161 V N 0.177 120.066 119.914 -0.042 0.000 2.295 161 V HA -0.251 3.864 4.120 -0.007 0.000 0.246 161 V C 2.297 178.335 176.094 -0.093 0.000 1.049 161 V CA 2.251 64.511 62.300 -0.067 0.000 1.024 161 V CB -0.617 31.223 31.823 0.028 0.000 0.648 161 V HN 0.548 nan 8.190 nan 0.000 0.447 162 D N -0.593 119.788 120.400 -0.032 0.000 2.221 162 D HA -0.133 4.503 4.640 -0.007 0.000 0.204 162 D C 1.906 178.170 176.300 -0.060 0.000 0.982 162 D CA 1.143 55.126 54.000 -0.028 0.000 0.857 162 D CB -0.119 40.693 40.800 0.019 0.000 0.934 162 D HN 0.339 nan 8.370 nan 0.000 0.475 163 V N 0.434 120.296 119.914 -0.087 0.000 3.406 163 V HA -0.019 4.096 4.120 -0.007 0.000 0.263 163 V C 2.120 178.062 176.094 -0.253 0.000 1.172 163 V CA 0.351 62.573 62.300 -0.129 0.000 1.140 163 V CB -0.124 31.649 31.823 -0.084 0.000 0.784 163 V HN 0.157 nan 8.190 nan 0.000 0.467 164 L N -0.400 120.617 121.223 -0.343 0.000 2.127 164 L HA -0.192 4.143 4.340 -0.007 0.000 0.211 164 L C 2.291 179.006 176.870 -0.259 0.000 1.089 164 L CA 1.681 56.270 54.840 -0.419 0.000 0.757 164 L CB -0.741 40.999 42.059 -0.531 0.000 0.899 164 L HN 0.319 nan 8.230 nan 0.000 0.434 165 D N -0.193 120.100 120.400 -0.179 0.000 2.158 165 D HA -0.165 4.471 4.640 -0.007 0.000 0.197 165 D C 2.263 178.496 176.300 -0.111 0.000 0.995 165 D CA 1.412 55.340 54.000 -0.120 0.000 0.846 165 D CB 0.028 40.777 40.800 -0.084 0.000 0.941 165 D HN 0.196 nan 8.370 nan 0.000 0.456 166 S N -0.176 115.452 115.700 -0.120 0.000 2.561 166 S HA 0.009 4.475 4.470 -0.007 0.000 0.225 166 S C 1.567 176.100 174.600 -0.112 0.000 0.977 166 S CA 0.077 58.216 58.200 -0.101 0.000 0.926 166 S CB 0.101 63.248 63.200 -0.089 0.000 0.769 166 S HN 0.451 nan 8.310 nan 0.000 0.533 167 I N -2.192 118.287 120.570 -0.152 0.000 3.241 167 I HA 0.455 4.621 4.170 -0.007 0.000 0.333 167 I C 0.951 176.991 176.117 -0.128 0.000 1.534 167 I CA -0.456 60.758 61.300 -0.142 0.000 0.979 167 I CB 0.316 38.201 38.000 -0.193 0.000 1.497 167 I HN -0.163 nan 8.210 nan 0.000 0.530 168 K N 1.662 121.997 120.400 -0.108 0.000 2.089 168 K HA -0.111 4.204 4.320 -0.007 0.000 0.210 168 K C 0.807 177.374 176.600 -0.055 0.000 1.048 168 K CA 2.135 58.370 56.287 -0.085 0.000 0.926 168 K CB -0.032 32.430 32.500 -0.063 0.000 0.714 168 K HN 0.727 nan 8.250 nan 0.000 0.448 169 T N -1.586 112.943 114.554 -0.042 0.000 2.945 169 T HA 0.220 4.565 4.350 -0.007 0.000 0.286 169 T C -0.530 174.160 174.700 -0.018 0.000 1.025 169 T CA -1.101 60.987 62.100 -0.020 0.000 1.039 169 T CB 1.780 70.641 68.868 -0.012 0.000 1.068 169 T HN 0.023 nan 8.240 nan 0.000 0.497 170 K N 0.430 120.831 120.400 0.001 0.000 2.466 170 K HA 0.244 4.559 4.320 -0.007 0.000 0.278 170 K C 1.338 177.931 176.600 -0.012 0.000 1.048 170 K CA 1.378 57.665 56.287 0.001 0.000 1.088 170 K CB -0.678 31.834 32.500 0.022 0.000 0.884 170 K HN 1.120 nan 8.250 nan 0.000 0.478 171 G N 3.418 112.205 108.800 -0.022 0.000 2.232 171 G HA2 -0.187 3.769 3.960 -0.007 0.000 0.226 171 G HA3 -0.187 3.769 3.960 -0.007 0.000 0.226 171 G C -0.252 174.629 174.900 -0.031 0.000 0.996 171 G CA -0.317 44.769 45.100 -0.024 0.000 0.626 171 G HN 0.540 nan 8.290 nan 0.000 0.509 172 K N 1.435 121.812 120.400 -0.038 0.000 2.258 172 K HA 0.619 4.934 4.320 -0.007 0.000 0.264 172 K C 0.507 177.071 176.600 -0.060 0.000 1.007 172 K CA 0.682 56.940 56.287 -0.048 0.000 0.941 172 K CB 1.388 33.853 32.500 -0.059 0.000 0.966 172 K HN 0.993 nan 8.250 nan 0.000 0.480 173 S N -1.007 114.656 115.700 -0.061 0.000 2.550 173 S HA 0.815 5.281 4.470 -0.007 0.000 0.270 173 S C -1.438 173.123 174.600 -0.064 0.000 1.145 173 S CA -0.992 57.166 58.200 -0.070 0.000 0.852 173 S CB 2.067 65.234 63.200 -0.055 0.000 1.119 173 S HN 0.631 nan 8.310 nan 0.000 0.465 174 A N 1.318 124.096 122.820 -0.071 0.000 2.455 174 A HA 0.692 5.007 4.320 -0.007 0.000 0.300 174 A C -1.269 176.319 177.584 0.006 0.000 1.040 174 A CA -0.798 51.215 52.037 -0.040 0.000 0.697 174 A CB 0.904 19.868 19.000 -0.060 0.000 1.265 174 A HN 0.789 nan 8.150 nan 0.000 0.407 175 D N 0.648 121.063 120.400 0.026 0.000 2.525 175 D HA 0.242 4.878 4.640 -0.007 0.000 0.235 175 D C -0.986 175.400 176.300 0.143 0.000 1.137 175 D CA 1.513 55.541 54.000 0.047 0.000 0.868 175 D CB 0.321 41.133 40.800 0.021 0.000 1.180 175 D HN 0.354 nan 8.370 nan 0.000 0.465 176 F N 1.873 121.770 119.950 -0.089 0.000 2.971 176 F HA 0.103 4.633 4.527 0.005 0.000 0.373 176 F C -0.168 175.585 175.800 -0.079 0.000 1.288 176 F CA -0.544 57.398 58.000 -0.096 0.000 1.204 176 F CB 0.542 39.450 39.000 -0.155 0.000 1.852 176 F HN 0.140 nan 8.300 nan 0.000 0.624 177 T N -0.694 113.756 114.554 -0.174 0.000 2.927 177 T HA 0.357 4.703 4.350 -0.007 0.000 0.281 177 T C 0.336 174.926 174.700 -0.184 0.000 0.998 177 T CA -0.317 61.695 62.100 -0.147 0.000 1.019 177 T CB 1.201 70.025 68.868 -0.073 0.000 1.061 177 T HN 0.512 nan 8.240 nan 0.000 0.518 178 N N -0.896 117.746 118.700 -0.097 0.000 2.727 178 N HA -0.184 4.552 4.740 -0.007 0.000 0.249 178 N C -1.171 174.304 175.510 -0.058 0.000 1.048 178 N CA 0.497 53.511 53.050 -0.060 0.000 0.714 178 N CB -1.726 36.728 38.487 -0.056 0.000 0.959 178 N HN 0.638 nan 8.380 nan 0.000 0.544 179 F N 1.317 121.153 119.950 -0.191 0.000 2.405 179 F HA 0.358 4.886 4.527 0.001 0.000 0.355 179 F C 0.050 175.922 175.800 0.119 0.000 1.121 179 F CA -1.261 56.667 58.000 -0.120 0.000 1.112 179 F CB 0.791 39.661 39.000 -0.217 0.000 1.126 179 F HN -0.022 nan 8.300 nan 0.000 0.481 180 D N 8.855 128.812 120.400 -0.738 0.000 2.317 180 D HA 0.276 4.912 4.640 -0.007 0.000 0.234 180 D C -1.755 174.150 176.300 -0.658 0.000 1.112 180 D CA -2.449 51.280 54.000 -0.451 0.000 0.840 180 D CB 1.912 42.553 40.800 -0.264 0.000 1.078 180 D HN 0.292 nan 8.370 nan 0.000 0.486 181 P HA -0.065 nan 4.420 nan 0.000 0.223 181 P C 1.083 178.370 177.300 -0.022 0.000 1.151 181 P CA 0.460 63.517 63.100 -0.071 0.000 0.787 181 P CB 0.411 32.024 31.700 -0.144 0.000 0.788 182 R N -0.212 120.299 120.500 0.018 0.000 2.249 182 R HA -0.046 4.290 4.340 -0.007 0.000 0.230 182 R C 2.385 178.689 176.300 0.007 0.000 1.121 182 R CA 1.271 57.407 56.100 0.062 0.000 0.997 182 R CB -0.980 29.346 30.300 0.044 0.000 0.867 182 R HN 0.263 nan 8.270 nan 0.000 0.465 183 G N -0.071 108.703 108.800 -0.042 0.000 2.650 183 G HA2 -0.072 3.884 3.960 -0.007 0.000 0.214 183 G HA3 -0.072 3.884 3.960 -0.007 0.000 0.214 183 G C 1.113 176.049 174.900 0.059 0.000 1.136 183 G CA 0.018 45.117 45.100 -0.002 0.000 0.789 183 G HN 0.177 nan 8.290 nan 0.000 0.536 184 L N 0.146 121.406 121.223 0.061 0.000 2.640 184 L HA 0.409 4.745 4.340 -0.007 0.000 0.230 184 L C 0.329 177.220 176.870 0.036 0.000 1.123 184 L CA -0.138 54.746 54.840 0.074 0.000 0.900 184 L CB 0.059 42.139 42.059 0.036 0.000 1.146 184 L HN 0.054 nan 8.230 nan 0.000 0.484 185 L N 1.468 122.708 121.223 0.029 0.000 2.334 185 L HA 0.393 4.728 4.340 -0.007 0.000 0.277 185 L C -1.884 174.989 176.870 0.005 0.000 1.075 185 L CA -1.841 53.006 54.840 0.011 0.000 0.804 185 L CB 1.019 43.081 42.059 0.005 0.000 1.174 185 L HN -0.136 nan 8.230 nan 0.000 0.438 186 P HA 0.045 nan 4.420 nan 0.000 0.274 186 P C 0.211 177.497 177.300 -0.024 0.000 1.256 186 P CA -0.485 62.609 63.100 -0.011 0.000 0.795 186 P CB 0.695 32.383 31.700 -0.019 0.000 1.038 187 E N 0.100 120.285 120.200 -0.027 0.000 2.072 187 E HA -0.093 4.253 4.350 -0.007 0.000 0.191 187 E C 0.431 177.002 176.600 -0.049 0.000 0.985 187 E CA 0.690 57.070 56.400 -0.034 0.000 0.801 187 E CB -0.018 29.665 29.700 -0.028 0.000 0.750 187 E HN 0.349 nan 8.360 nan 0.000 0.452 188 S N -0.657 115.004 115.700 -0.065 0.000 2.617 188 S HA 0.339 4.805 4.470 -0.007 0.000 0.283 188 S C 0.287 174.836 174.600 -0.085 0.000 1.189 188 S CA -0.757 57.389 58.200 -0.089 0.000 1.036 188 S CB 1.112 64.231 63.200 -0.135 0.000 1.014 188 S HN 0.335 nan 8.310 nan 0.000 0.522 189 L N 2.524 123.703 121.223 -0.073 0.000 3.110 189 L HA 0.358 4.693 4.340 -0.007 0.000 0.266 189 L C -0.405 176.484 176.870 0.032 0.000 1.257 189 L CA -0.310 54.513 54.840 -0.029 0.000 1.038 189 L CB 0.183 42.226 42.059 -0.027 0.000 1.395 189 L HN 0.509 nan 8.230 nan 0.000 0.566 190 D N 1.223 121.556 120.400 -0.111 0.000 2.382 190 D HA 0.296 4.932 4.640 -0.007 0.000 0.245 190 D C -0.488 175.718 176.300 -0.156 0.000 1.120 190 D CA 0.579 54.437 54.000 -0.237 0.000 0.890 190 D CB 0.989 41.400 40.800 -0.649 0.000 1.201 190 D HN 0.118 nan 8.370 nan 0.000 0.433 191 Y N -1.201 119.038 120.300 -0.102 0.000 2.655 191 Y HA 0.643 5.189 4.550 -0.007 0.000 0.336 191 Y C -1.470 174.461 175.900 0.050 0.000 1.154 191 Y CA -1.405 56.663 58.100 -0.054 0.000 1.055 191 Y CB 1.137 39.600 38.460 0.007 0.000 1.295 191 Y HN 0.228 nan 8.280 nan 0.000 0.465 192 W N 0.628 122.193 121.300 0.441 0.000 2.706 192 W HA 0.656 5.311 4.660 -0.008 0.000 0.346 192 W C -0.848 175.920 176.519 0.416 0.000 1.071 192 W CA -0.781 56.747 57.345 0.304 0.000 1.206 192 W CB 2.340 31.950 29.460 0.249 0.000 1.413 192 W HN 0.728 nan 8.180 nan 0.000 0.542 193 T N 1.968 116.869 114.554 0.578 0.000 2.923 193 T HA 0.639 4.984 4.350 -0.007 0.000 0.311 193 T C -1.799 173.165 174.700 0.440 0.000 1.183 193 T CA -0.221 62.152 62.100 0.455 0.000 1.020 193 T CB 1.409 70.502 68.868 0.374 0.000 1.165 193 T HN 0.341 nan 8.240 nan 0.000 0.482 194 Y N 1.348 121.779 120.300 0.217 0.000 2.677 194 Y HA 0.745 5.290 4.550 -0.008 0.000 0.334 194 Y C -3.391 172.637 175.900 0.213 0.000 1.196 194 Y CA -2.586 55.622 58.100 0.181 0.000 1.059 194 Y CB 0.402 38.952 38.460 0.151 0.000 1.315 194 Y HN 0.411 nan 8.280 nan 0.000 0.455 195 P HA 0.561 nan 4.420 nan 0.000 0.293 195 P C -0.336 177.028 177.300 0.107 0.000 1.313 195 P CA 0.323 63.451 63.100 0.047 0.000 0.787 195 P CB 1.612 33.387 31.700 0.125 0.000 0.910 196 G N 1.303 110.150 108.800 0.077 0.000 2.976 196 G HA2 0.660 4.615 3.960 -0.007 0.000 0.276 196 G HA3 0.660 4.615 3.960 -0.007 0.000 0.276 196 G C -0.985 174.086 174.900 0.284 0.000 1.207 196 G CA -0.345 44.928 45.100 0.287 0.000 0.803 196 G HN 0.581 nan 8.290 nan 0.000 0.572 197 S N -1.665 114.283 115.700 0.414 0.000 2.806 197 S HA 0.728 5.193 4.470 -0.007 0.000 0.306 197 S C -0.621 174.222 174.600 0.405 0.000 1.167 197 S CA -0.736 57.651 58.200 0.312 0.000 0.847 197 S CB 0.840 64.170 63.200 0.216 0.000 1.216 197 S HN 0.612 nan 8.310 nan 0.000 0.532 198 L N 1.526 122.882 121.223 0.223 0.000 2.439 198 L HA 0.309 4.645 4.340 -0.007 0.000 0.269 198 L C 1.707 178.719 176.870 0.236 0.000 1.179 198 L CA 0.062 55.037 54.840 0.226 0.000 0.828 198 L CB 0.960 43.080 42.059 0.102 0.000 1.106 198 L HN 1.079 nan 8.230 nan 0.000 0.467 199 T N -3.487 111.250 114.554 0.305 0.000 3.107 199 T HA 0.070 4.415 4.350 -0.007 0.000 0.249 199 T C 0.514 175.341 174.700 0.212 0.000 1.096 199 T CA 0.124 62.397 62.100 0.289 0.000 1.012 199 T CB -0.299 68.777 68.868 0.348 0.000 0.977 199 T HN 0.717 nan 8.240 nan 0.000 0.527 200 T N -0.656 113.867 114.554 -0.051 0.000 2.907 200 T HA 0.644 4.989 4.350 -0.007 0.000 0.292 200 T C -3.419 170.736 174.700 -0.908 0.000 1.043 200 T CA -2.467 59.273 62.100 -0.601 0.000 1.003 200 T CB 1.784 70.339 68.868 -0.522 0.000 1.084 200 T HN -0.211 nan 8.240 nan 0.000 0.483 201 P HA 0.128 nan 4.420 nan 0.000 0.265 201 P C -1.684 175.000 177.300 -1.026 0.000 1.187 201 P CA -1.048 61.009 63.100 -1.739 0.000 0.766 201 P CB -0.028 29.952 31.700 -2.867 0.000 0.820 202 P HA 0.059 nan 4.420 nan 0.000 0.253 202 P C 0.200 177.263 177.300 -0.395 0.000 1.281 202 P CA 0.142 62.859 63.100 -0.638 0.000 0.792 202 P CB -0.160 31.409 31.700 -0.219 0.000 1.193 203 L N -2.165 118.836 121.223 -0.370 0.000 3.851 203 L HA -0.209 4.126 4.340 -0.007 0.000 0.438 203 L C 0.376 177.226 176.870 -0.034 0.000 1.171 203 L CA 0.151 54.907 54.840 -0.140 0.000 0.895 203 L CB -2.154 39.837 42.059 -0.114 0.000 1.800 203 L HN 0.123 nan 8.230 nan 0.000 0.960 204 L N 0.707 121.905 121.223 -0.041 0.000 2.455 204 L HA 0.028 4.364 4.340 -0.007 0.000 0.272 204 L C 1.370 178.251 176.870 0.019 0.000 1.174 204 L CA 0.264 55.093 54.840 -0.018 0.000 0.869 204 L CB 0.235 42.260 42.059 -0.056 0.000 1.130 204 L HN 0.190 nan 8.230 nan 0.000 0.474 205 E N 2.610 122.827 120.200 0.029 0.000 2.515 205 E HA 0.022 4.367 4.350 -0.007 0.000 0.315 205 E C 0.447 177.065 176.600 0.029 0.000 1.523 205 E CA -0.192 56.240 56.400 0.055 0.000 1.704 205 E CB -0.039 29.695 29.700 0.058 0.000 1.395 205 E HN 0.743 nan 8.360 nan 0.000 0.490 206 C N -1.998 117.308 119.300 0.011 0.000 3.243 206 C HA 0.392 4.847 4.460 -0.007 0.000 0.286 206 C C 0.637 175.619 174.990 -0.013 0.000 1.373 206 C CA -0.683 58.326 59.018 -0.015 0.000 1.749 206 C CB -0.992 26.709 27.740 -0.065 0.000 2.313 206 C HN 0.052 nan 8.230 nan 0.000 0.644 207 V N 1.648 121.547 119.914 -0.026 0.000 2.547 207 V HA 0.492 4.608 4.120 -0.007 0.000 0.299 207 V C 0.080 176.065 176.094 -0.181 0.000 1.040 207 V CA 0.260 62.466 62.300 -0.157 0.000 0.913 207 V CB 1.844 33.446 31.823 -0.369 0.000 0.992 207 V HN 0.401 nan 8.190 nan 0.000 0.449 208 T N 3.725 118.118 114.554 -0.268 0.000 2.929 208 T HA 0.309 4.655 4.350 -0.007 0.000 0.331 208 T C -0.584 173.890 174.700 -0.376 0.000 1.120 208 T CA -0.108 61.846 62.100 -0.242 0.000 0.973 208 T CB -0.048 68.702 68.868 -0.196 0.000 1.036 208 T HN 0.547 nan 8.240 nan 0.000 0.502 209 W N 3.332 124.414 121.300 -0.364 0.000 2.261 209 W HA 0.571 5.224 4.660 -0.011 0.000 0.323 209 W C 0.141 176.546 176.519 -0.190 0.000 1.243 209 W CA -0.714 56.430 57.345 -0.335 0.000 1.210 209 W CB 0.519 29.634 29.460 -0.575 0.000 1.149 209 W HN 0.437 nan 8.180 nan 0.000 0.562 210 I N 4.276 124.914 120.570 0.112 0.000 2.540 210 I HA 0.157 4.322 4.170 -0.007 0.000 0.280 210 I C -0.970 175.232 176.117 0.142 0.000 1.083 210 I CA -0.818 60.516 61.300 0.057 0.000 1.080 210 I CB 0.985 38.837 38.000 -0.247 0.000 1.205 210 I HN -0.085 nan 8.210 nan 0.000 0.459 211 V N 6.572 126.648 119.914 0.270 0.000 2.370 211 V HA 0.396 4.512 4.120 -0.007 0.000 0.279 211 V C 0.356 176.617 176.094 0.279 0.000 1.029 211 V CA -0.650 61.783 62.300 0.221 0.000 0.870 211 V CB 1.497 33.469 31.823 0.248 0.000 0.984 211 V HN 0.471 nan 8.190 nan 0.000 0.451 212 L N 4.189 125.462 121.223 0.084 0.000 2.416 212 L HA 0.279 4.615 4.340 -0.007 0.000 0.272 212 L C 1.652 178.578 176.870 0.094 0.000 1.161 212 L CA -0.096 54.767 54.840 0.038 0.000 0.845 212 L CB 0.369 42.414 42.059 -0.023 0.000 1.119 212 L HN 0.718 nan 8.230 nan 0.000 0.464 213 K N 2.436 122.736 120.400 -0.167 0.000 2.025 213 K HA -0.104 4.211 4.320 -0.007 0.000 0.207 213 K C 0.734 177.332 176.600 -0.003 0.000 1.049 213 K CA 1.066 57.161 56.287 -0.320 0.000 0.933 213 K CB 0.196 32.187 32.500 -0.849 0.000 0.714 213 K HN 0.632 nan 8.250 nan 0.000 0.438 214 E N 2.107 122.261 120.200 -0.077 0.000 2.180 214 E HA 0.132 4.478 4.350 -0.007 0.000 0.283 214 E C -2.375 174.246 176.600 0.035 0.000 1.061 214 E CA -2.658 53.730 56.400 -0.021 0.000 0.861 214 E CB 0.973 30.630 29.700 -0.072 0.000 1.056 214 E HN 0.151 nan 8.360 nan 0.000 0.407 215 P HA 0.191 nan 4.420 nan 0.000 0.276 215 P C -0.371 176.956 177.300 0.044 0.000 1.261 215 P CA -0.281 62.840 63.100 0.036 0.000 0.800 215 P CB 0.614 32.273 31.700 -0.068 0.000 1.066 216 I N -2.298 118.308 120.570 0.059 0.000 2.648 216 I HA 0.686 4.851 4.170 -0.007 0.000 0.304 216 I C -0.251 175.913 176.117 0.078 0.000 1.009 216 I CA -0.962 60.377 61.300 0.065 0.000 1.114 216 I CB 2.163 40.208 38.000 0.074 0.000 1.293 216 I HN 0.274 nan 8.210 nan 0.000 0.449 217 S N 4.530 120.269 115.700 0.066 0.000 2.509 217 S HA 0.806 5.272 4.470 -0.007 0.000 0.297 217 S C -0.384 174.241 174.600 0.042 0.000 1.118 217 S CA -0.474 57.761 58.200 0.059 0.000 1.074 217 S CB 1.706 64.936 63.200 0.050 0.000 1.038 217 S HN 1.129 nan 8.310 nan 0.000 0.498 218 V N 0.243 120.168 119.914 0.017 0.000 3.040 218 V HA 0.913 5.028 4.120 -0.007 0.000 0.312 218 V C -0.028 176.043 176.094 -0.038 0.000 1.115 218 V CA -0.489 61.798 62.300 -0.023 0.000 0.998 218 V CB 1.463 33.235 31.823 -0.085 0.000 1.042 218 V HN 1.271 nan 8.190 nan 0.000 0.433 219 S N 1.660 117.329 115.700 -0.051 0.000 2.652 219 S HA 0.327 4.793 4.470 -0.007 0.000 0.270 219 S C 1.306 175.857 174.600 -0.082 0.000 1.243 219 S CA 0.424 58.595 58.200 -0.047 0.000 0.999 219 S CB 1.250 64.430 63.200 -0.033 0.000 0.973 219 S HN 1.430 nan 8.310 nan 0.000 0.544 220 S N 0.937 116.600 115.700 -0.062 0.000 2.383 220 S HA -0.141 4.324 4.470 -0.007 0.000 0.229 220 S C 1.850 176.397 174.600 -0.088 0.000 1.030 220 S CA 1.610 59.769 58.200 -0.068 0.000 1.002 220 S CB -0.747 62.430 63.200 -0.039 0.000 0.829 220 S HN 0.830 nan 8.310 nan 0.000 0.467 221 E N 0.869 121.025 120.200 -0.073 0.000 2.208 221 E HA -0.128 4.218 4.350 -0.007 0.000 0.193 221 E C 1.993 178.531 176.600 -0.102 0.000 0.988 221 E CA 0.650 57.007 56.400 -0.071 0.000 0.828 221 E CB -0.628 29.045 29.700 -0.045 0.000 0.763 221 E HN 0.645 nan 8.360 nan 0.000 0.478 222 Q N 0.704 120.425 119.800 -0.133 0.000 2.016 222 Q HA -0.078 4.257 4.340 -0.007 0.000 0.200 222 Q C 2.424 178.197 176.000 -0.378 0.000 0.978 222 Q CA 1.697 57.389 55.803 -0.184 0.000 0.833 222 Q CB -0.159 28.478 28.738 -0.169 0.000 0.895 222 Q HN 0.236 nan 8.270 nan 0.000 0.427 223 V N 0.678 120.306 119.914 -0.478 0.000 2.515 223 V HA -0.186 3.929 4.120 -0.007 0.000 0.250 223 V C 1.988 177.845 176.094 -0.394 0.000 1.058 223 V CA 1.153 63.021 62.300 -0.720 0.000 1.064 223 V CB -0.288 31.244 31.823 -0.486 0.000 0.675 223 V HN 0.355 nan 8.190 nan 0.000 0.461 224 L N -0.096 121.001 121.223 -0.209 0.000 2.079 224 L HA -0.231 4.105 4.340 -0.007 0.000 0.210 224 L C 2.716 179.539 176.870 -0.079 0.000 1.081 224 L CA 2.188 56.967 54.840 -0.102 0.000 0.752 224 L CB -0.509 41.512 42.059 -0.064 0.000 0.896 224 L HN 0.326 nan 8.230 nan 0.000 0.433 225 K N -0.925 119.423 120.400 -0.086 0.000 2.211 225 K HA -0.172 4.143 4.320 -0.007 0.000 0.204 225 K C 1.960 178.553 176.600 -0.012 0.000 1.047 225 K CA 1.118 57.381 56.287 -0.040 0.000 0.935 225 K CB -0.156 32.323 32.500 -0.036 0.000 0.728 225 K HN 0.147 nan 8.250 nan 0.000 0.452 226 F N 1.331 121.022 119.950 -0.432 0.000 2.146 226 F HA -0.044 4.487 4.527 0.006 0.000 0.298 226 F C 2.032 177.591 175.800 -0.402 0.000 1.096 226 F CA 0.944 58.496 58.000 -0.747 0.000 1.275 226 F CB -0.607 37.503 39.000 -1.483 0.000 1.008 226 F HN -0.098 nan 8.300 nan 0.000 0.480 227 R N 0.209 120.720 120.500 0.018 0.000 2.341 227 R HA -0.115 4.221 4.340 -0.007 0.000 0.213 227 R C 1.547 177.913 176.300 0.110 0.000 1.082 227 R CA 0.700 56.911 56.100 0.185 0.000 1.017 227 R CB -0.274 30.111 30.300 0.142 0.000 0.860 227 R HN 0.281 nan 8.270 nan 0.000 0.473 228 K N -0.200 120.221 120.400 0.036 0.000 2.367 228 K HA 0.078 4.394 4.320 -0.007 0.000 0.194 228 K C -0.075 176.515 176.600 -0.017 0.000 1.027 228 K CA -0.140 56.149 56.287 0.002 0.000 1.075 228 K CB 0.360 32.845 32.500 -0.026 0.000 0.845 228 K HN -0.075 nan 8.250 nan 0.000 0.529 229 L N 1.298 122.518 121.223 -0.005 0.000 2.453 229 L HA 0.101 4.437 4.340 -0.007 0.000 0.261 229 L C -0.127 176.715 176.870 -0.048 0.000 1.179 229 L CA 0.440 55.264 54.840 -0.026 0.000 0.813 229 L CB 0.581 42.666 42.059 0.043 0.000 1.110 229 L HN 0.073 nan 8.230 nan 0.000 0.466 230 N N 0.644 119.309 118.700 -0.058 0.000 2.314 230 N HA 0.274 5.009 4.740 -0.007 0.000 0.304 230 N C 0.070 175.555 175.510 -0.042 0.000 1.073 230 N CA -0.631 52.385 53.050 -0.057 0.000 0.822 230 N CB 1.468 39.955 38.487 0.000 0.000 1.280 230 N HN 0.338 nan 8.380 nan 0.000 0.489 231 F N 0.679 120.660 119.950 0.052 0.000 2.163 231 F HA -0.073 4.428 4.527 -0.044 0.000 0.297 231 F C 1.696 177.497 175.800 0.002 0.000 1.094 231 F CA 0.488 58.505 58.000 0.029 0.000 1.290 231 F CB -0.278 38.740 39.000 0.030 0.000 1.017 231 F HN 0.510 nan 8.300 nan 0.000 0.483 232 N N 0.996 119.813 118.700 0.196 0.000 2.444 232 N HA 0.116 4.851 4.740 -0.007 0.000 0.255 232 N C 0.365 175.907 175.510 0.054 0.000 1.255 232 N CA 0.357 53.468 53.050 0.103 0.000 0.933 232 N CB 0.575 39.110 38.487 0.080 0.000 1.143 232 N HN 0.119 nan 8.380 nan 0.000 0.453 233 G N -0.542 108.278 108.800 0.033 0.000 2.476 233 G HA2 0.095 4.051 3.960 -0.007 0.000 0.269 233 G HA3 0.095 4.051 3.960 -0.007 0.000 0.269 233 G C -0.322 174.584 174.900 0.010 0.000 1.195 233 G CA -0.579 44.529 45.100 0.013 0.000 0.843 233 G HN 0.762 nan 8.290 nan 0.000 0.545 234 E N 0.002 120.203 120.200 0.001 0.000 2.480 234 E HA 0.314 4.660 4.350 -0.007 0.000 0.258 234 E C 1.287 177.887 176.600 0.000 0.000 0.984 234 E CA 0.994 57.393 56.400 -0.001 0.000 0.930 234 E CB -0.084 29.611 29.700 -0.008 0.000 0.936 234 E HN 1.010 nan 8.360 nan 0.000 0.466 235 G N 3.723 112.525 108.800 0.002 0.000 2.179 235 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.220 235 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.220 235 G C -0.178 174.725 174.900 0.006 0.000 0.990 235 G CA 0.170 45.272 45.100 0.002 0.000 0.646 235 G HN 0.583 nan 8.290 nan 0.000 0.517 236 E N 1.282 121.489 120.200 0.010 0.000 2.235 236 E HA 0.524 4.870 4.350 -0.007 0.000 0.265 236 E C -2.355 174.258 176.600 0.021 0.000 0.940 236 E CA -2.142 54.267 56.400 0.014 0.000 0.819 236 E CB 1.483 31.194 29.700 0.017 0.000 1.206 236 E HN 0.131 nan 8.360 nan 0.000 0.409 237 P HA -0.114 nan 4.420 nan 0.000 0.264 237 P C -0.680 176.646 177.300 0.043 0.000 1.179 237 P CA 0.447 63.564 63.100 0.030 0.000 0.763 237 P CB 0.465 32.182 31.700 0.027 0.000 0.806 238 E N 1.621 121.847 120.200 0.044 0.000 2.217 238 E HA 0.050 4.395 4.350 -0.007 0.000 0.279 238 E C -0.297 176.351 176.600 0.080 0.000 1.068 238 E CA -0.195 56.238 56.400 0.055 0.000 0.882 238 E CB 0.290 30.014 29.700 0.040 0.000 1.039 238 E HN 0.363 nan 8.360 nan 0.000 0.418 239 E N 5.756 126.026 120.200 0.116 0.000 2.102 239 E HA 0.181 4.527 4.350 -0.007 0.000 0.263 239 E C -0.693 176.007 176.600 0.167 0.000 0.894 239 E CA -0.568 55.947 56.400 0.193 0.000 0.746 239 E CB 0.672 30.550 29.700 0.297 0.000 1.129 239 E HN 0.559 nan 8.360 nan 0.000 0.416 240 L N 4.330 125.619 121.223 0.111 0.000 2.453 240 L HA 0.132 4.468 4.340 -0.007 0.000 0.272 240 L C 0.853 177.614 176.870 -0.182 0.000 1.182 240 L CA 0.284 55.131 54.840 0.012 0.000 0.858 240 L CB 0.528 42.623 42.059 0.060 0.000 1.120 240 L HN 0.593 nan 8.230 nan 0.000 0.474 241 M N 6.032 125.380 119.600 -0.419 0.000 2.557 241 M HA 0.323 4.798 4.480 -0.007 0.000 0.328 241 M C -0.792 175.356 176.300 -0.253 0.000 1.423 241 M CA -0.312 54.385 55.300 -1.005 0.000 1.418 241 M CB -0.106 32.093 32.600 -0.667 0.000 1.381 241 M HN 0.467 nan 8.290 nan 0.000 0.467 242 V N 0.947 120.737 119.914 -0.206 0.000 3.159 242 V HA 0.557 4.673 4.120 -0.007 0.000 0.308 242 V C -0.438 175.658 176.094 0.004 0.000 1.190 242 V CA -0.979 61.332 62.300 0.019 0.000 1.037 242 V CB 1.889 33.834 31.823 0.203 0.000 1.060 242 V HN 0.724 nan 8.190 nan 0.000 0.437 243 D N 2.334 122.775 120.400 0.067 0.000 2.697 243 D HA -0.158 4.478 4.640 -0.007 0.000 0.235 243 D C 0.119 176.186 176.300 -0.389 0.000 1.167 243 D CA 1.428 55.452 54.000 0.040 0.000 0.656 243 D CB -0.993 39.823 40.800 0.027 0.000 1.025 243 D HN 1.042 nan 8.370 nan 0.000 0.419 244 N N 0.370 118.784 118.700 -0.476 0.000 2.920 244 N HA 0.123 4.858 4.740 -0.007 0.000 0.310 244 N C -0.148 174.978 175.510 -0.639 0.000 1.384 244 N CA -0.663 51.698 53.050 -1.149 0.000 1.083 244 N CB -0.325 37.671 38.487 -0.818 0.000 1.389 244 N HN 0.454 nan 8.380 nan 0.000 0.521 245 W N -0.554 120.600 121.300 -0.243 0.000 2.864 245 W HA 0.558 5.214 4.660 -0.008 0.000 0.343 245 W C -0.665 176.017 176.519 0.272 0.000 1.109 245 W CA -1.052 56.357 57.345 0.106 0.000 1.192 245 W CB 0.894 30.404 29.460 0.083 0.000 1.426 245 W HN -0.087 nan 8.180 nan 0.000 0.529 246 R N 2.825 123.639 120.500 0.523 0.000 2.407 246 R HA 0.466 4.802 4.340 -0.007 0.000 0.303 246 R C -2.345 174.139 176.300 0.307 0.000 0.981 246 R CA -1.532 54.724 56.100 0.260 0.000 0.905 246 R CB 1.432 31.863 30.300 0.217 0.000 1.099 246 R HN 0.075 nan 8.270 nan 0.000 0.459 247 P HA 0.018 nan 4.420 nan 0.000 0.269 247 P C -0.979 176.369 177.300 0.080 0.000 1.215 247 P CA -0.127 63.090 63.100 0.195 0.000 0.780 247 P CB 0.680 32.421 31.700 0.069 0.000 0.898 248 A N 2.861 125.717 122.820 0.060 0.000 2.540 248 A HA 0.115 4.431 4.320 -0.007 0.000 0.239 248 A C 0.382 177.950 177.584 -0.027 0.000 1.061 248 A CA 0.171 52.199 52.037 -0.015 0.000 0.758 248 A CB -0.346 18.635 19.000 -0.031 0.000 0.991 248 A HN 0.441 nan 8.150 nan 0.000 0.502 249 Q N 0.945 120.719 119.800 -0.043 0.000 2.195 249 Q HA 0.479 4.815 4.340 -0.007 0.000 0.250 249 Q C -2.514 173.463 176.000 -0.037 0.000 0.988 249 Q CA -2.057 53.728 55.803 -0.030 0.000 0.911 249 Q CB -0.032 28.703 28.738 -0.006 0.000 1.258 249 Q HN 0.494 nan 8.270 nan 0.000 0.475 250 P HA 0.025 nan 4.420 nan 0.000 0.268 250 P C 0.433 177.718 177.300 -0.024 0.000 1.204 250 P CA -0.151 62.933 63.100 -0.027 0.000 0.768 250 P CB 0.501 32.189 31.700 -0.019 0.000 0.842 251 L N 3.554 124.754 121.223 -0.039 0.000 2.109 251 L HA -0.041 4.295 4.340 -0.007 0.000 0.207 251 L C 0.487 177.357 176.870 -0.001 0.000 1.086 251 L CA 1.278 56.094 54.840 -0.041 0.000 0.760 251 L CB -0.849 41.164 42.059 -0.076 0.000 0.910 251 L HN 0.380 nan 8.230 nan 0.000 0.437 252 K N 1.604 122.003 120.400 -0.001 0.000 3.689 252 K HA -0.326 3.990 4.320 -0.007 0.000 0.276 252 K C 0.649 177.261 176.600 0.020 0.000 0.932 252 K CA 0.676 56.969 56.287 0.010 0.000 0.758 252 K CB -2.087 30.425 32.500 0.021 0.000 1.500 252 K HN 0.898 nan 8.250 nan 0.000 0.448 253 N N -2.603 116.105 118.700 0.014 0.000 2.509 253 N HA -0.275 4.461 4.740 -0.007 0.000 0.201 253 N C -0.204 175.325 175.510 0.032 0.000 1.341 253 N CA 1.017 54.080 53.050 0.022 0.000 2.622 253 N CB -0.900 37.603 38.487 0.027 0.000 0.861 253 N HN 0.399 nan 8.380 nan 0.000 0.466 254 R N 1.996 122.524 120.500 0.047 0.000 2.802 254 R HA 0.053 4.389 4.340 -0.007 0.000 0.264 254 R C 0.105 176.436 176.300 0.052 0.000 0.996 254 R CA 0.823 56.966 56.100 0.072 0.000 1.123 254 R CB 0.179 30.550 30.300 0.118 0.000 0.996 254 R HN 0.427 nan 8.270 nan 0.000 0.444 255 Q N 1.739 121.583 119.800 0.074 0.000 2.337 255 Q HA 0.379 4.715 4.340 -0.007 0.000 0.266 255 Q C -1.086 174.969 176.000 0.093 0.000 1.023 255 Q CA -0.627 55.211 55.803 0.058 0.000 0.829 255 Q CB 1.461 30.231 28.738 0.054 0.000 1.306 255 Q HN 0.484 nan 8.270 nan 0.000 0.449 256 I N 3.729 124.334 120.570 0.058 0.000 2.336 256 I HA 0.327 4.492 4.170 -0.007 0.000 0.292 256 I C -0.355 175.834 176.117 0.121 0.000 0.991 256 I CA -0.426 60.933 61.300 0.099 0.000 1.227 256 I CB 1.229 39.214 38.000 -0.025 0.000 1.366 256 I HN 0.392 nan 8.210 nan 0.000 0.466 257 K N 4.927 125.432 120.400 0.175 0.000 2.156 257 K HA 0.851 5.167 4.320 -0.007 0.000 0.250 257 K C -0.770 175.905 176.600 0.125 0.000 0.955 257 K CA -0.758 55.589 56.287 0.100 0.000 0.855 257 K CB 2.253 34.785 32.500 0.053 0.000 1.101 257 K HN 0.637 nan 8.250 nan 0.000 0.434 258 A N 0.447 123.241 122.820 -0.044 0.000 2.365 258 A HA 0.341 4.657 4.320 -0.007 0.000 0.318 258 A C 0.398 177.767 177.584 -0.359 0.000 1.091 258 A CA -0.707 51.172 52.037 -0.263 0.000 0.763 258 A CB 1.192 19.888 19.000 -0.506 0.000 1.248 258 A HN 0.752 nan 8.150 nan 0.000 0.442 259 S N 0.386 115.818 115.700 -0.445 0.000 2.593 259 S HA 0.380 4.846 4.470 -0.007 0.000 0.217 259 S C 0.171 174.835 174.600 0.107 0.000 0.966 259 S CA 0.287 58.267 58.200 -0.366 0.000 0.914 259 S CB -0.877 61.775 63.200 -0.914 0.000 0.776 259 S HN 1.170 nan 8.310 nan 0.000 0.523 260 F N 0.000 119.964 119.950 0.023 0.000 2.286 260 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 260 F CA 0.000 58.026 58.000 0.042 0.000 1.383 260 F CB 0.000 38.914 39.000 -0.143 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574