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 2wd2_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD XXXXAVLKGG 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 0.000 175.404 175.328 0.127 0.000 0.993 3 H CA 0.000 56.079 56.048 0.052 0.000 1.023 3 H CB 0.000 29.776 29.762 0.023 0.000 1.292 4 H N 4.559 123.492 119.070 -0.229 0.000 2.463 4 H HA 0.275 4.809 4.556 -0.036 0.000 0.332 4 H C -0.130 175.060 175.328 -0.229 0.000 1.127 4 H CA -0.320 55.633 56.048 -0.158 0.000 1.238 4 H CB 0.751 30.409 29.762 -0.175 0.000 1.478 4 H HN 0.596 nan 8.280 nan 0.000 0.499 5 W N 4.569 125.553 121.300 -0.527 0.000 2.187 5 W HA 0.446 5.092 4.660 -0.022 0.000 0.348 5 W C -0.594 175.735 176.519 -0.317 0.000 1.282 5 W CA 0.119 57.237 57.345 -0.378 0.000 1.271 5 W CB -0.249 28.899 29.460 -0.520 0.000 1.170 5 W HN 0.724 nan 8.180 nan 0.000 0.583 6 G N 1.490 110.344 108.800 0.092 0.000 2.793 6 G HA2 0.399 4.339 3.960 -0.033 0.000 0.248 6 G HA3 0.399 4.339 3.960 -0.033 0.000 0.248 6 G C -1.688 173.178 174.900 -0.056 0.000 1.198 6 G CA -0.694 44.320 45.100 -0.144 0.000 0.865 6 G HN 0.468 nan 8.290 nan 0.000 0.534 7 Y N 0.683 120.961 120.300 -0.036 0.000 2.588 7 Y HA 0.442 4.970 4.550 -0.036 0.000 0.247 7 Y C 1.539 177.359 175.900 -0.133 0.000 1.157 7 Y CA -0.154 57.924 58.100 -0.037 0.000 1.215 7 Y CB 1.064 39.505 38.460 -0.032 0.000 1.245 7 Y HN 0.642 nan 8.280 nan 0.000 0.534 8 G N -0.131 108.646 108.800 -0.038 0.000 2.557 8 G HA2 0.103 4.043 3.960 -0.033 0.000 0.292 8 G HA3 0.103 4.043 3.960 -0.033 0.000 0.292 8 G C 0.935 175.793 174.900 -0.069 0.000 1.237 8 G CA -0.340 44.732 45.100 -0.047 0.000 0.978 8 G HN -0.063 nan 8.290 nan 0.000 0.498 9 K N -0.774 119.545 120.400 -0.135 0.000 2.147 9 K HA -0.098 4.203 4.320 -0.033 0.000 0.205 9 K C 1.786 178.205 176.600 -0.301 0.000 1.049 9 K CA 1.370 57.493 56.287 -0.273 0.000 0.936 9 K CB -0.133 32.093 32.500 -0.457 0.000 0.722 9 K HN 0.664 nan 8.250 nan 0.000 0.446 10 H N -1.188 117.875 119.070 -0.012 0.000 2.622 10 H HA 0.075 4.610 4.556 -0.034 0.000 0.269 10 H C 0.595 175.693 175.328 -0.384 0.000 0.977 10 H CA 0.538 56.482 56.048 -0.173 0.000 1.179 10 H CB 0.375 30.102 29.762 -0.058 0.000 1.458 10 H HN 0.262 nan 8.280 nan 0.000 0.531 11 N N -0.399 118.235 118.700 -0.110 0.000 2.167 11 N HA 0.103 4.824 4.740 -0.033 0.000 0.234 11 N C 0.577 176.186 175.510 0.164 0.000 1.312 11 N CA 0.178 53.200 53.050 -0.046 0.000 0.861 11 N CB 0.012 38.366 38.487 -0.222 0.000 1.217 11 N HN 0.155 nan 8.380 nan 0.000 0.504 12 G N 1.201 110.052 108.800 0.086 0.000 2.535 12 G HA2 0.350 4.291 3.960 -0.033 0.000 0.282 12 G HA3 0.350 4.291 3.960 -0.033 0.000 0.282 12 G C -1.522 172.927 174.900 -0.751 0.000 1.350 12 G CA -1.251 43.754 45.100 -0.159 0.000 1.039 12 G HN -0.108 nan 8.290 nan 0.000 0.509 13 P HA -0.141 nan 4.420 nan 0.000 0.218 13 P C 1.507 178.331 177.300 -0.793 0.000 1.150 13 P CA 1.167 63.203 63.100 -1.775 0.000 0.841 13 P CB 0.242 31.274 31.700 -1.113 0.000 0.784 14 E N -2.024 117.901 120.200 -0.458 0.000 2.418 14 E HA -0.135 4.195 4.350 -0.033 0.000 0.197 14 E C 1.629 178.114 176.600 -0.191 0.000 1.026 14 E CA 0.912 57.141 56.400 -0.286 0.000 0.862 14 E CB -0.673 28.846 29.700 -0.302 0.000 0.799 14 E HN 0.556 nan 8.360 nan 0.000 0.518 15 H N -1.865 117.179 119.070 -0.044 0.000 2.582 15 H HA 0.016 4.553 4.556 -0.032 0.000 0.269 15 H C 1.334 176.779 175.328 0.195 0.000 0.962 15 H CA 0.072 56.180 56.048 0.100 0.000 1.230 15 H CB 0.145 29.997 29.762 0.150 0.000 1.445 15 H HN 0.205 nan 8.280 nan 0.000 0.528 16 W N 1.976 123.385 121.300 0.181 0.000 2.350 16 W HA -0.157 4.481 4.660 -0.036 0.000 0.289 16 W C 2.440 179.058 176.519 0.165 0.000 1.215 16 W CA 1.437 58.879 57.345 0.162 0.000 1.236 16 W CB -1.241 28.239 29.460 0.033 0.000 1.130 16 W HN 0.576 nan 8.180 nan 0.000 0.541 17 H N -0.594 118.661 119.070 0.308 0.000 2.489 17 H HA -0.056 4.480 4.556 -0.033 0.000 0.295 17 H C 1.755 177.160 175.328 0.128 0.000 1.082 17 H CA 1.920 58.082 56.048 0.190 0.000 1.295 17 H CB -0.635 29.188 29.762 0.102 0.000 1.380 17 H HN 0.041 nan 8.280 nan 0.000 0.548 18 K N -0.052 120.034 120.400 -0.523 0.000 2.155 18 K HA -0.082 4.218 4.320 -0.033 0.000 0.203 18 K C 1.050 177.532 176.600 -0.196 0.000 1.052 18 K CA 1.278 57.352 56.287 -0.355 0.000 0.948 18 K CB 0.233 32.546 32.500 -0.312 0.000 0.728 18 K HN 0.395 nan 8.250 nan 0.000 0.448 19 D N -0.745 119.530 120.400 -0.209 0.000 2.355 19 D HA 0.051 4.671 4.640 -0.033 0.000 0.206 19 D C -0.396 175.381 176.300 -0.870 0.000 1.010 19 D CA 0.650 54.312 54.000 -0.564 0.000 0.875 19 D CB 0.515 40.866 40.800 -0.749 0.000 0.966 19 D HN 0.033 nan 8.370 nan 0.000 0.512 20 F N -0.075 119.866 119.950 -0.014 0.000 2.809 20 F HA 0.297 4.804 4.527 -0.033 0.000 0.369 20 F C -1.907 173.917 175.800 0.039 0.000 1.225 20 F CA -1.841 56.147 58.000 -0.020 0.000 1.201 20 F CB 1.852 40.797 39.000 -0.092 0.000 1.527 20 F HN -0.262 nan 8.300 nan 0.000 0.565 21 P HA -0.181 nan 4.420 nan 0.000 0.220 21 P C 1.989 179.374 177.300 0.141 0.000 1.144 21 P CA 1.250 64.437 63.100 0.145 0.000 0.800 21 P CB 0.443 32.194 31.700 0.085 0.000 0.772 22 I N -0.983 119.668 120.570 0.134 0.000 2.700 22 I HA -0.221 3.929 4.170 -0.033 0.000 0.261 22 I C 1.852 178.035 176.117 0.111 0.000 1.219 22 I CA 0.638 62.000 61.300 0.103 0.000 1.463 22 I CB -0.196 37.854 38.000 0.083 0.000 1.092 22 I HN -0.094 nan 8.210 nan 0.000 0.452 23 A N 0.538 123.453 122.820 0.159 0.000 2.032 23 A HA -0.232 4.068 4.320 -0.033 0.000 0.221 23 A C 1.994 179.644 177.584 0.110 0.000 1.165 23 A CA 1.533 53.670 52.037 0.167 0.000 0.645 23 A CB -0.373 18.788 19.000 0.269 0.000 0.807 23 A HN 0.471 nan 8.150 nan 0.000 0.453 24 K N -0.020 120.434 120.400 0.090 0.000 2.500 24 K HA 0.227 4.527 4.320 -0.033 0.000 0.206 24 K C 0.926 177.548 176.600 0.037 0.000 1.034 24 K CA 0.073 56.382 56.287 0.036 0.000 1.179 24 K CB 0.362 32.864 32.500 0.003 0.000 0.884 24 K HN 0.411 nan 8.250 nan 0.000 0.493 25 G N 0.853 109.686 108.800 0.054 0.000 2.553 25 G HA2 -0.023 3.918 3.960 -0.033 0.000 0.278 25 G HA3 -0.023 3.918 3.960 -0.033 0.000 0.278 25 G C 0.520 175.448 174.900 0.048 0.000 1.349 25 G CA -0.350 44.781 45.100 0.051 0.000 1.037 25 G HN 0.087 nan 8.290 nan 0.000 0.508 26 E N -0.609 119.622 120.200 0.050 0.000 2.447 26 E HA -0.007 4.323 4.350 -0.033 0.000 0.195 26 E C 1.180 177.824 176.600 0.074 0.000 1.028 26 E CA 0.305 56.736 56.400 0.052 0.000 0.876 26 E CB 0.350 30.077 29.700 0.045 0.000 0.885 26 E HN 0.633 nan 8.360 nan 0.000 0.500 27 R N 0.695 121.250 120.500 0.092 0.000 2.701 27 R HA 0.276 4.596 4.340 -0.033 0.000 0.281 27 R C -0.161 176.237 176.300 0.165 0.000 1.367 27 R CA -0.414 55.769 56.100 0.139 0.000 1.510 27 R CB 0.378 30.764 30.300 0.144 0.000 1.306 27 R HN -0.234 nan 8.270 nan 0.000 0.682 28 Q N 0.918 120.799 119.800 0.135 0.000 2.259 28 Q HA 0.383 4.703 4.340 -0.033 0.000 0.246 28 Q C -0.429 175.661 176.000 0.151 0.000 0.920 28 Q CA -0.119 55.763 55.803 0.131 0.000 0.895 28 Q CB 2.099 30.889 28.738 0.086 0.000 1.220 28 Q HN 0.361 nan 8.270 nan 0.000 0.439 29 S N 2.160 117.946 115.700 0.142 0.000 2.600 29 S HA 0.654 5.105 4.470 -0.033 0.000 0.300 29 S C -2.331 172.233 174.600 -0.060 0.000 1.087 29 S CA -1.143 57.077 58.200 0.034 0.000 0.965 29 S CB 2.012 65.247 63.200 0.058 0.000 1.089 29 S HN 0.444 nan 8.310 nan 0.000 0.496 30 P HA 0.474 nan 4.420 nan 0.000 0.000 30 P C -0.931 176.144 177.300 -0.375 0.000 0.000 30 P CA -0.425 62.277 63.100 -0.663 0.000 0.000 30 P CB 0.507 31.676 31.700 -0.886 0.000 0.000 31 V N -4.333 115.337 119.914 -0.407 0.000 3.130 31 V HA 0.559 4.659 4.120 -0.033 0.000 0.310 31 V C -0.764 175.228 176.094 -0.171 0.000 1.158 31 V CA -1.110 61.029 62.300 -0.269 0.000 1.029 31 V CB 1.483 33.049 31.823 -0.427 0.000 1.057 31 V HN 0.413 nan 8.190 nan 0.000 0.436 32 D N 0.962 121.274 120.400 -0.147 0.000 2.308 32 D HA 0.429 5.049 4.640 -0.033 0.000 0.251 32 D C -0.363 175.831 176.300 -0.176 0.000 1.127 32 D CA -0.096 53.833 54.000 -0.118 0.000 0.876 32 D CB 0.917 41.660 40.800 -0.096 0.000 1.176 32 D HN 0.642 nan 8.370 nan 0.000 0.446 33 I N 3.496 123.940 120.570 -0.210 0.000 2.291 33 I HA 0.126 4.276 4.170 -0.033 0.000 0.290 33 I C -0.001 175.942 176.117 -0.291 0.000 1.050 33 I CA -0.529 60.551 61.300 -0.367 0.000 1.245 33 I CB 0.888 38.462 38.000 -0.710 0.000 1.405 33 I HN 0.341 nan 8.210 nan 0.000 0.478 34 D N 5.110 125.396 120.400 -0.189 0.000 2.347 34 D HA 0.055 4.675 4.640 -0.033 0.000 0.235 34 D C 1.338 177.605 176.300 -0.055 0.000 1.149 34 D CA -0.217 53.739 54.000 -0.073 0.000 0.850 34 D CB 1.400 42.188 40.800 -0.020 0.000 1.061 34 D HN 0.627 nan 8.370 nan 0.000 0.487 35 T N 0.871 115.399 114.554 -0.043 0.000 3.035 35 T HA -0.106 4.224 4.350 -0.033 0.000 0.268 35 T C 1.473 176.123 174.700 -0.082 0.000 1.109 35 T CA 0.786 62.869 62.100 -0.027 0.000 1.119 35 T CB -0.239 68.635 68.868 0.009 0.000 0.900 35 T HN 0.470 nan 8.240 nan 0.000 0.503 36 H N 1.544 120.622 119.070 0.014 0.000 2.495 36 H HA 0.030 4.566 4.556 -0.033 0.000 0.287 36 H C 2.467 177.799 175.328 0.008 0.000 1.033 36 H CA 1.835 57.890 56.048 0.012 0.000 1.307 36 H CB 0.111 29.872 29.762 -0.000 0.000 1.401 36 H HN 0.714 nan 8.280 nan 0.000 0.555 37 T N -2.719 111.895 114.554 0.099 0.000 2.955 37 T HA 0.390 4.720 4.350 -0.033 0.000 0.251 37 T C 1.098 175.820 174.700 0.035 0.000 1.002 37 T CA 0.152 62.285 62.100 0.056 0.000 0.970 37 T CB 0.079 68.968 68.868 0.035 0.000 1.091 37 T HN 0.250 nan 8.240 nan 0.000 0.495 38 A N 1.910 124.747 122.820 0.029 0.000 2.520 38 A HA 0.431 4.731 4.320 -0.033 0.000 0.245 38 A C 0.256 177.878 177.584 0.064 0.000 1.072 38 A CA -0.123 51.947 52.037 0.055 0.000 0.761 38 A CB -0.015 19.039 19.000 0.090 0.000 1.004 38 A HN 0.481 nan 8.150 nan 0.000 0.499 39 K N 2.757 123.192 120.400 0.058 0.000 2.235 39 K HA 0.286 4.587 4.320 -0.033 0.000 0.266 39 K C -0.970 175.639 176.600 0.016 0.000 0.980 39 K CA -0.573 55.739 56.287 0.040 0.000 0.849 39 K CB 0.671 33.190 32.500 0.032 0.000 1.098 39 K HN 0.695 nan 8.250 nan 0.000 0.445 40 Y N 3.420 123.656 120.300 -0.108 0.000 2.620 40 Y HA -0.023 4.507 4.550 -0.033 0.000 0.330 40 Y C -0.437 175.411 175.900 -0.086 0.000 1.186 40 Y CA 0.583 58.592 58.100 -0.151 0.000 1.467 40 Y CB 0.560 38.924 38.460 -0.160 0.000 1.262 40 Y HN 0.543 nan 8.280 nan 0.000 0.550 41 D N 8.782 128.659 120.400 -0.873 0.000 2.542 41 D HA 0.249 4.869 4.640 -0.033 0.000 0.252 41 D C -2.146 173.663 176.300 -0.819 0.000 1.222 41 D CA -2.274 51.348 54.000 -0.630 0.000 0.895 41 D CB 2.003 42.634 40.800 -0.282 0.000 1.207 41 D HN 0.352 nan 8.370 nan 0.000 0.558 42 P HA -0.125 nan 4.420 nan 0.000 0.221 42 P C 1.217 178.420 177.300 -0.161 0.000 1.150 42 P CA 0.694 63.604 63.100 -0.317 0.000 0.800 42 P CB 0.192 31.862 31.700 -0.051 0.000 0.787 43 S N -0.291 115.327 115.700 -0.137 0.000 2.442 43 S HA -0.074 4.376 4.470 -0.033 0.000 0.236 43 S C 1.141 175.709 174.600 -0.052 0.000 1.007 43 S CA 0.226 58.384 58.200 -0.069 0.000 0.965 43 S CB -1.462 61.709 63.200 -0.048 0.000 0.773 43 S HN 0.079 nan 8.310 nan 0.000 0.504 44 L N 2.471 123.642 121.223 -0.087 0.000 2.477 44 L HA 0.186 4.506 4.340 -0.033 0.000 0.272 44 L C 0.550 177.432 176.870 0.020 0.000 1.157 44 L CA 0.008 54.842 54.840 -0.010 0.000 0.889 44 L CB 0.248 42.276 42.059 -0.052 0.000 1.158 44 L HN 0.215 nan 8.230 nan 0.000 0.473 45 K N 4.304 124.750 120.400 0.077 0.000 2.098 45 K HA 0.385 4.685 4.320 -0.033 0.000 0.244 45 K C -2.261 174.420 176.600 0.134 0.000 1.014 45 K CA -1.760 54.567 56.287 0.066 0.000 0.917 45 K CB 0.291 32.811 32.500 0.034 0.000 1.072 45 K HN 0.269 nan 8.250 nan 0.000 0.477 46 P HA -0.048 nan 4.420 nan 0.000 0.267 46 P C -0.783 176.561 177.300 0.073 0.000 1.200 46 P CA -0.305 62.859 63.100 0.107 0.000 0.772 46 P CB 0.356 32.079 31.700 0.038 0.000 0.855 47 L N 2.699 123.964 121.223 0.069 0.000 2.416 47 L HA 0.235 4.556 4.340 -0.033 0.000 0.272 47 L C 0.308 177.106 176.870 -0.121 0.000 1.161 47 L CA 0.557 55.332 54.840 -0.108 0.000 0.845 47 L CB 0.295 42.234 42.059 -0.199 0.000 1.119 47 L HN 0.230 nan 8.230 nan 0.000 0.464 48 S N 4.505 120.111 115.700 -0.158 0.000 2.461 48 S HA 0.540 4.990 4.470 -0.033 0.000 0.322 48 S C -0.847 173.617 174.600 -0.227 0.000 1.063 48 S CA -0.702 57.405 58.200 -0.155 0.000 1.120 48 S CB 0.262 63.394 63.200 -0.112 0.000 0.968 48 S HN 0.407 nan 8.310 nan 0.000 0.467 49 V N 5.410 125.156 119.914 -0.281 0.000 2.311 49 V HA 0.414 4.514 4.120 -0.033 0.000 0.275 49 V C -0.071 175.789 176.094 -0.389 0.000 1.022 49 V CA -0.548 61.470 62.300 -0.470 0.000 0.830 49 V CB 1.236 32.689 31.823 -0.616 0.000 1.012 49 V HN 0.853 nan 8.190 nan 0.000 0.452 50 S N 5.026 120.568 115.700 -0.263 0.000 2.475 50 S HA 0.431 4.882 4.470 -0.033 0.000 0.249 50 S C -0.110 174.559 174.600 0.115 0.000 1.298 50 S CA -0.377 57.776 58.200 -0.080 0.000 1.125 50 S CB 0.123 63.301 63.200 -0.036 0.000 1.054 50 S HN 0.653 nan 8.310 nan 0.000 0.484 51 Y N 1.673 121.958 120.300 -0.025 0.000 2.467 51 Y HA 0.103 4.635 4.550 -0.031 0.000 0.250 51 Y C 1.777 177.679 175.900 0.004 0.000 1.155 51 Y CA -1.298 56.793 58.100 -0.016 0.000 1.249 51 Y CB -0.211 38.236 38.460 -0.022 0.000 1.146 51 Y HN 0.562 nan 8.280 nan 0.000 0.524 52 D N -0.522 119.964 120.400 0.143 0.000 2.218 52 D HA -0.194 4.426 4.640 -0.033 0.000 0.204 52 D C 1.202 177.550 176.300 0.080 0.000 0.976 52 D CA 0.879 54.930 54.000 0.086 0.000 0.853 52 D CB 0.069 40.897 40.800 0.048 0.000 0.939 52 D HN 0.238 nan 8.370 nan 0.000 0.481 53 Q N 0.238 120.091 119.800 0.089 0.000 2.247 53 Q HA 0.354 4.674 4.340 -0.033 0.000 0.204 53 Q C -0.220 175.843 176.000 0.105 0.000 0.872 53 Q CA -0.243 55.608 55.803 0.081 0.000 0.951 53 Q CB 0.543 29.318 28.738 0.063 0.000 1.099 53 Q HN 0.327 nan 8.270 nan 0.000 0.501 54 A N 0.176 123.070 122.820 0.123 0.000 2.546 54 A HA 0.258 4.559 4.320 -0.033 0.000 0.243 54 A C -0.137 177.610 177.584 0.271 0.000 1.063 54 A CA 0.459 52.599 52.037 0.171 0.000 0.757 54 A CB 0.204 19.253 19.000 0.080 0.000 0.991 54 A HN 0.183 nan 8.150 nan 0.000 0.503 55 T N 2.782 117.546 114.554 0.349 0.000 2.977 55 T HA 0.423 4.753 4.350 -0.033 0.000 0.346 55 T C 0.298 175.083 174.700 0.141 0.000 1.140 55 T CA -0.020 62.210 62.100 0.217 0.000 1.040 55 T CB 0.379 69.328 68.868 0.135 0.000 1.046 55 T HN 0.944 nan 8.240 nan 0.000 0.494 56 S N 3.395 119.053 115.700 -0.070 0.000 2.592 56 S HA 0.516 4.966 4.470 -0.033 0.000 0.271 56 S C 0.860 175.316 174.600 -0.240 0.000 1.326 56 S CA -0.771 57.093 58.200 -0.560 0.000 1.024 56 S CB 0.872 63.793 63.200 -0.466 0.000 0.921 56 S HN 0.568 nan 8.310 nan 0.000 0.527 57 L N 0.780 121.855 121.223 -0.247 0.000 2.614 57 L HA 0.419 4.739 4.340 -0.033 0.000 0.185 57 L C 1.011 177.856 176.870 -0.042 0.000 1.098 57 L CA -0.142 54.639 54.840 -0.098 0.000 0.852 57 L CB 0.012 42.027 42.059 -0.072 0.000 1.213 57 L HN 0.839 nan 8.230 nan 0.000 0.491 58 R N -0.204 120.259 120.500 -0.062 0.000 2.734 58 R HA 0.552 4.873 4.340 -0.033 0.000 0.271 58 R C -1.573 174.658 176.300 -0.115 0.000 1.021 58 R CA -0.701 55.386 56.100 -0.022 0.000 0.893 58 R CB 2.441 32.718 30.300 -0.038 0.000 1.244 58 R HN -0.015 nan 8.270 nan 0.000 0.464 59 I N 1.722 122.194 120.570 -0.164 0.000 2.509 59 I HA 0.501 4.651 4.170 -0.033 0.000 0.293 59 I C -1.652 174.365 176.117 -0.166 0.000 1.020 59 I CA -1.433 59.686 61.300 -0.301 0.000 1.088 59 I CB 2.021 39.613 38.000 -0.680 0.000 1.267 59 I HN 0.650 nan 8.210 nan 0.000 0.430 60 L N 7.879 129.045 121.223 -0.096 0.000 2.431 60 L HA 0.523 4.844 4.340 -0.033 0.000 0.266 60 L C -1.296 175.594 176.870 0.033 0.000 0.978 60 L CA -0.330 54.487 54.840 -0.039 0.000 0.822 60 L CB 1.804 43.843 42.059 -0.033 0.000 1.310 60 L HN 0.580 nan 8.230 nan 0.000 0.409 61 N N 2.916 121.631 118.700 0.025 0.000 2.420 61 N HA 0.153 4.874 4.740 -0.033 0.000 0.249 61 N C -0.154 175.378 175.510 0.037 0.000 1.033 61 N CA -0.138 52.952 53.050 0.067 0.000 0.944 61 N CB 0.662 39.171 38.487 0.037 0.000 1.113 61 N HN 0.790 nan 8.380 nan 0.000 0.502 62 N N 3.175 121.906 118.700 0.053 0.000 2.270 62 N HA 0.122 4.842 4.740 -0.033 0.000 0.198 62 N C 0.971 176.428 175.510 -0.088 0.000 1.117 62 N CA 0.378 53.439 53.050 0.017 0.000 0.845 62 N CB -0.078 38.454 38.487 0.075 0.000 0.980 62 N HN 0.643 nan 8.380 nan 0.000 0.486 63 G N -0.373 108.383 108.800 -0.073 0.000 2.176 63 G HA2 -0.294 3.646 3.960 -0.033 0.000 0.253 63 G HA3 -0.294 3.646 3.960 -0.033 0.000 0.253 63 G C 0.532 175.297 174.900 -0.224 0.000 0.979 63 G CA 0.635 45.637 45.100 -0.164 0.000 0.641 63 G HN 0.553 nan 8.290 nan 0.000 0.530 64 H N -0.955 118.219 119.070 0.172 0.000 2.348 64 H HA 0.639 5.181 4.556 -0.024 0.000 0.233 64 H C 1.354 176.806 175.328 0.207 0.000 0.889 64 H CA 1.310 57.508 56.048 0.251 0.000 1.034 64 H CB 0.594 30.420 29.762 0.107 0.000 1.393 64 H HN 0.973 nan 8.280 nan 0.000 0.422 65 A N 0.797 123.741 122.820 0.207 0.000 2.593 65 A HA 0.531 4.831 4.320 -0.033 0.000 0.304 65 A C -1.681 176.010 177.584 0.178 0.000 1.233 65 A CA -0.612 51.473 52.037 0.080 0.000 0.661 65 A CB 0.502 19.441 19.000 -0.101 0.000 1.338 65 A HN 0.116 nan 8.150 nan 0.000 0.495 66 F N 0.337 120.388 119.950 0.169 0.000 2.508 66 F HA 0.784 5.296 4.527 -0.026 0.000 0.325 66 F C -0.493 175.333 175.800 0.044 0.000 1.090 66 F CA -1.121 56.906 58.000 0.045 0.000 0.945 66 F CB 1.206 40.179 39.000 -0.045 0.000 1.156 66 F HN 0.651 nan 8.300 nan 0.000 0.463 67 N N 0.639 119.394 118.700 0.092 0.000 2.240 67 N HA 0.635 5.355 4.740 -0.033 0.000 0.302 67 N C -2.125 173.289 175.510 -0.161 0.000 1.106 67 N CA -0.969 52.056 53.050 -0.042 0.000 0.778 67 N CB 2.235 40.704 38.487 -0.030 0.000 1.431 67 N HN 0.512 nan 8.380 nan 0.000 0.479 68 V N 0.759 120.410 119.914 -0.439 0.000 2.370 68 V HA 0.314 4.414 4.120 -0.033 0.000 0.279 68 V C -0.089 175.778 176.094 -0.378 0.000 1.029 68 V CA -0.570 61.376 62.300 -0.589 0.000 0.870 68 V CB 0.610 31.767 31.823 -1.110 0.000 0.984 68 V HN 0.702 nan 8.190 nan 0.000 0.451 69 E N 3.808 123.841 120.200 -0.278 0.000 2.231 69 E HA 0.608 4.938 4.350 -0.033 0.000 0.277 69 E C -1.346 175.117 176.600 -0.228 0.000 0.999 69 E CA -0.355 55.975 56.400 -0.117 0.000 0.827 69 E CB 1.754 31.404 29.700 -0.083 0.000 1.101 69 E HN 0.497 nan 8.360 nan 0.000 0.393 70 F N 0.623 120.565 119.950 -0.013 0.000 2.556 70 F HA 0.167 4.676 4.527 -0.030 0.000 0.327 70 F C 0.319 176.147 175.800 0.046 0.000 1.059 70 F CA -1.037 56.979 58.000 0.027 0.000 0.953 70 F CB 1.251 40.264 39.000 0.022 0.000 1.227 70 F HN 0.292 nan 8.300 nan 0.000 0.478 71 D N 2.280 122.815 120.400 0.226 0.000 2.383 71 D HA 0.075 4.695 4.640 -0.033 0.000 0.245 71 D C -0.486 175.934 176.300 0.201 0.000 1.263 71 D CA -0.309 53.792 54.000 0.169 0.000 0.936 71 D CB -0.234 40.639 40.800 0.120 0.000 1.053 71 D HN 0.478 nan 8.370 nan 0.000 0.507 78 V N 1.916 121.920 119.914 0.150 0.000 2.888 78 V HA 0.686 4.786 4.120 -0.033 0.000 0.309 78 V C -1.091 175.025 176.094 0.037 0.000 1.114 78 V CA -0.544 61.798 62.300 0.069 0.000 0.940 78 V CB 1.926 33.745 31.823 -0.007 0.000 1.021 78 V HN 1.099 nan 8.190 nan 0.000 0.426 79 L N 5.521 126.716 121.223 -0.047 0.000 2.322 79 L HA 0.807 5.127 4.340 -0.033 0.000 0.281 79 L C -0.296 176.478 176.870 -0.161 0.000 1.014 79 L CA 0.279 54.968 54.840 -0.252 0.000 0.815 79 L CB 1.158 42.808 42.059 -0.682 0.000 1.247 79 L HN 0.875 nan 8.230 nan 0.000 0.421 80 K N 3.039 123.338 120.400 -0.168 0.000 2.305 80 K HA 0.954 5.254 4.320 -0.033 0.000 0.268 80 K C 0.119 176.636 176.600 -0.138 0.000 1.034 80 K CA -0.557 55.669 56.287 -0.102 0.000 0.879 80 K CB 0.432 32.900 32.500 -0.052 0.000 1.506 80 K HN 0.893 nan 8.250 nan 0.000 0.425 81 G N -0.499 108.247 108.800 -0.089 0.000 2.575 81 G HA2 0.102 4.042 3.960 -0.033 0.000 0.267 81 G HA3 0.102 4.042 3.960 -0.033 0.000 0.267 81 G C 0.690 175.520 174.900 -0.116 0.000 1.264 81 G CA 0.705 45.758 45.100 -0.079 0.000 0.935 81 G HN 1.903 nan 8.290 nan 0.000 0.568 82 G N -0.977 107.776 108.800 -0.078 0.000 2.583 82 G HA2 -0.052 3.888 3.960 -0.033 0.000 0.292 82 G HA3 -0.052 3.888 3.960 -0.033 0.000 0.292 82 G C -0.450 174.448 174.900 -0.004 0.000 1.203 82 G CA 1.687 46.732 45.100 -0.092 0.000 0.987 82 G HN 1.554 nan 8.290 nan 0.000 0.554 83 P HA 0.260 nan 4.420 nan 0.000 0.255 83 P C 0.619 177.894 177.300 -0.042 0.000 1.248 83 P CA 0.356 63.453 63.100 -0.005 0.000 0.807 83 P CB 0.019 31.728 31.700 0.014 0.000 1.150 84 L N 0.436 121.607 121.223 -0.086 0.000 2.334 84 L HA 0.361 4.681 4.340 -0.033 0.000 0.277 84 L C 0.325 177.209 176.870 0.024 0.000 1.075 84 L CA -0.738 54.076 54.840 -0.044 0.000 0.804 84 L CB 0.507 42.493 42.059 -0.121 0.000 1.174 84 L HN -0.264 nan 8.230 nan 0.000 0.438 85 D N 1.958 122.401 120.400 0.072 0.000 2.210 85 D HA 0.473 5.093 4.640 -0.033 0.000 0.249 85 D C 0.625 176.960 176.300 0.058 0.000 1.078 85 D CA 0.535 54.562 54.000 0.046 0.000 0.875 85 D CB 1.685 42.499 40.800 0.024 0.000 1.175 85 D HN 0.766 nan 8.370 nan 0.000 0.440 86 G N 2.070 110.873 108.800 0.004 0.000 2.641 86 G HA2 -0.150 3.790 3.960 -0.033 0.000 0.254 86 G HA3 -0.150 3.790 3.960 -0.033 0.000 0.254 86 G C -0.106 174.792 174.900 -0.003 0.000 1.315 86 G CA 0.060 45.134 45.100 -0.043 0.000 0.907 86 G HN 0.796 nan 8.290 nan 0.000 0.572 87 T N -2.467 112.020 114.554 -0.111 0.000 2.829 87 T HA 0.683 5.014 4.350 -0.033 0.000 0.280 87 T C -0.971 173.605 174.700 -0.205 0.000 0.999 87 T CA -0.624 61.431 62.100 -0.075 0.000 0.983 87 T CB 2.021 70.824 68.868 -0.107 0.000 0.968 87 T HN 0.868 nan 8.240 nan 0.000 0.446 88 Y N 0.701 120.884 120.300 -0.195 0.000 2.376 88 Y HA 0.549 5.079 4.550 -0.034 0.000 0.340 88 Y C 0.716 176.467 175.900 -0.248 0.000 0.965 88 Y CA -1.208 56.759 58.100 -0.222 0.000 1.078 88 Y CB 1.962 40.330 38.460 -0.153 0.000 1.193 88 Y HN 0.520 nan 8.280 nan 0.000 0.452 89 R N 2.540 122.802 120.500 -0.396 0.000 2.312 89 R HA 0.384 4.704 4.340 -0.033 0.000 0.311 89 R C -0.992 175.193 176.300 -0.193 0.000 1.004 89 R CA -1.144 54.712 56.100 -0.407 0.000 0.902 89 R CB 1.325 31.125 30.300 -0.834 0.000 1.073 89 R HN 0.554 nan 8.270 nan 0.000 0.457 90 L N 4.307 125.503 121.223 -0.045 0.000 2.477 90 L HA 0.081 4.402 4.340 -0.033 0.000 0.272 90 L C 0.571 177.372 176.870 -0.114 0.000 1.157 90 L CA 0.834 55.531 54.840 -0.239 0.000 0.889 90 L CB 0.420 42.205 42.059 -0.456 0.000 1.158 90 L HN 0.790 nan 8.230 nan 0.000 0.473 91 I N 2.639 123.203 120.570 -0.010 0.000 3.445 91 I HA 0.174 4.324 4.170 -0.033 0.000 0.288 91 I C -0.205 176.016 176.117 0.173 0.000 1.198 91 I CA 0.069 61.474 61.300 0.175 0.000 1.417 91 I CB 0.306 38.488 38.000 0.304 0.000 1.205 91 I HN 0.903 nan 8.210 nan 0.000 0.448 92 Q N 0.283 120.142 119.800 0.098 0.000 2.633 92 Q HA 0.376 4.697 4.340 -0.033 0.000 0.289 92 Q C -1.303 174.788 176.000 0.153 0.000 0.940 92 Q CA -0.832 55.073 55.803 0.169 0.000 0.785 92 Q CB 1.371 30.148 28.738 0.065 0.000 1.467 92 Q HN 0.144 nan 8.270 nan 0.000 0.401 93 F N -1.059 118.988 119.950 0.162 0.000 2.593 93 F HA 0.933 5.441 4.527 -0.031 0.000 0.320 93 F C -0.676 175.116 175.800 -0.014 0.000 1.060 93 F CA -0.628 57.364 58.000 -0.013 0.000 0.940 93 F CB 1.901 40.846 39.000 -0.092 0.000 1.268 93 F HN 0.886 nan 8.300 nan 0.000 0.475 94 H N -0.842 118.280 119.070 0.086 0.000 2.933 94 H HA 0.618 5.153 4.556 -0.035 0.000 0.310 94 H C -2.291 172.816 175.328 -0.368 0.000 1.351 94 H CA -1.163 54.786 56.048 -0.164 0.000 1.137 94 H CB 1.646 31.309 29.762 -0.165 0.000 1.853 94 H HN 0.657 nan 8.280 nan 0.000 0.539 95 F N -0.189 119.632 119.950 -0.215 0.000 2.611 95 F HA 0.492 4.999 4.527 -0.034 0.000 0.324 95 F C 0.214 175.962 175.800 -0.087 0.000 1.061 95 F CA -0.666 57.291 58.000 -0.072 0.000 0.954 95 F CB 1.856 40.849 39.000 -0.010 0.000 1.301 95 F HN 0.417 nan 8.300 nan 0.000 0.482 96 H N -0.195 119.141 119.070 0.445 0.000 2.637 96 H HA 0.428 4.968 4.556 -0.027 0.000 0.363 96 H C -1.422 174.219 175.328 0.521 0.000 1.131 96 H CA -0.907 55.310 56.048 0.281 0.000 1.183 96 H CB 2.363 32.263 29.762 0.230 0.000 1.637 96 H HN 0.820 nan 8.280 nan 0.000 0.531 97 W N 0.906 122.442 121.300 0.393 0.000 2.988 97 W HA 0.656 5.283 4.660 -0.054 0.000 0.355 97 W C -0.962 175.783 176.519 0.376 0.000 1.233 97 W CA -1.317 56.244 57.345 0.359 0.000 1.176 97 W CB 0.490 30.206 29.460 0.427 0.000 1.477 97 W HN 0.717 nan 8.180 nan 0.000 0.582 98 G N -0.260 108.868 108.800 0.547 0.000 2.552 98 G HA2 0.434 4.375 3.960 -0.033 0.000 0.324 98 G HA3 0.434 4.375 3.960 -0.033 0.000 0.324 98 G C 0.133 175.276 174.900 0.405 0.000 1.217 98 G CA -0.451 44.907 45.100 0.429 0.000 0.989 98 G HN 0.928 nan 8.290 nan 0.000 0.490 99 S N -1.340 114.551 115.700 0.318 0.000 2.558 99 S HA 0.247 4.697 4.470 -0.033 0.000 0.217 99 S C 0.665 175.376 174.600 0.186 0.000 0.975 99 S CA 0.356 58.701 58.200 0.241 0.000 0.912 99 S CB -0.901 62.419 63.200 0.200 0.000 0.776 99 S HN 0.900 nan 8.310 nan 0.000 0.526 100 L N -3.487 117.842 121.223 0.178 0.000 2.568 100 L HA 0.658 4.979 4.340 -0.033 0.000 0.257 100 L C -0.561 176.374 176.870 0.108 0.000 1.024 100 L CA -1.040 53.871 54.840 0.120 0.000 0.854 100 L CB 0.581 42.695 42.059 0.091 0.000 1.460 100 L HN -0.329 nan 8.230 nan 0.000 0.409 101 D N 1.173 121.614 120.400 0.069 0.000 2.221 101 D HA -0.066 4.554 4.640 -0.033 0.000 0.204 101 D C 1.866 178.185 176.300 0.031 0.000 0.982 101 D CA 1.831 55.862 54.000 0.052 0.000 0.857 101 D CB 0.003 40.818 40.800 0.025 0.000 0.934 101 D HN 0.901 nan 8.370 nan 0.000 0.475 102 G N -0.065 108.745 108.800 0.018 0.000 2.848 102 G HA2 -0.076 3.864 3.960 -0.033 0.000 0.208 102 G HA3 -0.076 3.864 3.960 -0.033 0.000 0.208 102 G C 0.580 175.446 174.900 -0.057 0.000 1.152 102 G CA 0.203 45.288 45.100 -0.024 0.000 0.789 102 G HN 0.390 nan 8.290 nan 0.000 0.531 103 Q N -3.564 116.215 119.800 -0.036 0.000 2.590 103 Q HA 0.602 4.923 4.340 -0.033 0.000 0.295 103 Q C 0.113 176.022 176.000 -0.152 0.000 0.973 103 Q CA -0.490 55.214 55.803 -0.165 0.000 0.768 103 Q CB 1.479 30.134 28.738 -0.139 0.000 1.479 103 Q HN 0.371 nan 8.270 nan 0.000 0.419 104 G N 0.376 108.869 108.800 -0.513 0.000 3.110 104 G HA2 -0.161 3.779 3.960 -0.033 0.000 0.205 104 G HA3 -0.161 3.779 3.960 -0.033 0.000 0.205 104 G C 0.100 174.862 174.900 -0.229 0.000 1.019 104 G CA 0.098 45.018 45.100 -0.301 0.000 0.826 104 G HN 1.103 nan 8.290 nan 0.000 0.481 105 S N 0.346 115.956 115.700 -0.150 0.000 2.600 105 S HA 0.588 5.038 4.470 -0.033 0.000 0.265 105 S C 0.853 175.439 174.600 -0.023 0.000 1.325 105 S CA 0.657 58.919 58.200 0.104 0.000 1.002 105 S CB 1.988 65.413 63.200 0.376 0.000 0.921 105 S HN 0.349 nan 8.310 nan 0.000 0.554 106 E N 0.545 120.834 120.200 0.147 0.000 2.094 106 E HA 0.050 4.380 4.350 -0.033 0.000 0.193 106 E C -0.086 176.504 176.600 -0.017 0.000 0.950 106 E CA 0.357 56.797 56.400 0.067 0.000 0.842 106 E CB -0.228 29.462 29.700 -0.016 0.000 0.816 106 E HN 0.776 nan 8.360 nan 0.000 0.465 107 H N 0.810 119.976 119.070 0.160 0.000 2.690 107 H HA 0.114 4.649 4.556 -0.034 0.000 0.365 107 H C 0.138 175.620 175.328 0.257 0.000 1.142 107 H CA 0.608 56.764 56.048 0.180 0.000 1.417 107 H CB 0.816 30.708 29.762 0.217 0.000 1.446 107 H HN 0.050 nan 8.280 nan 0.000 0.599 108 T N -1.181 113.493 114.554 0.202 0.000 2.906 108 T HA 0.618 4.949 4.350 -0.033 0.000 0.295 108 T C -0.937 173.750 174.700 -0.022 0.000 1.075 108 T CA -1.026 61.095 62.100 0.035 0.000 1.005 108 T CB 1.237 70.072 68.868 -0.055 0.000 1.136 108 T HN 0.279 nan 8.240 nan 0.000 0.498 109 V N 2.319 122.173 119.914 -0.100 0.000 2.376 109 V HA 0.360 4.461 4.120 -0.033 0.000 0.287 109 V C -0.523 175.510 176.094 -0.102 0.000 1.015 109 V CA -0.655 61.568 62.300 -0.128 0.000 0.834 109 V CB 0.851 32.648 31.823 -0.043 0.000 1.001 109 V HN 1.120 nan 8.190 nan 0.000 0.428 110 D N 4.797 125.142 120.400 -0.091 0.000 2.701 110 D HA -0.186 4.434 4.640 -0.033 0.000 0.235 110 D C 1.079 177.344 176.300 -0.057 0.000 1.155 110 D CA 1.007 54.982 54.000 -0.041 0.000 0.649 110 D CB -0.444 40.356 40.800 0.001 0.000 1.050 110 D HN 0.855 nan 8.370 nan 0.000 0.425 111 K N -3.019 117.336 120.400 -0.076 0.000 3.547 111 K HA -0.240 4.060 4.320 -0.033 0.000 0.309 111 K C 0.557 177.085 176.600 -0.120 0.000 1.324 111 K CA 1.017 57.255 56.287 -0.082 0.000 0.988 111 K CB -0.982 31.483 32.500 -0.058 0.000 1.261 111 K HN 0.400 nan 8.250 nan 0.000 0.444 112 K N 2.826 123.129 120.400 -0.161 0.000 2.379 112 K HA 0.118 4.418 4.320 -0.033 0.000 0.284 112 K C -0.312 176.092 176.600 -0.327 0.000 1.044 112 K CA 0.320 56.450 56.287 -0.263 0.000 0.974 112 K CB 0.445 32.743 32.500 -0.337 0.000 0.962 112 K HN 0.054 nan 8.250 nan 0.000 0.474 113 K N 3.842 124.049 120.400 -0.321 0.000 2.183 113 K HA 0.192 4.492 4.320 -0.033 0.000 0.274 113 K C -0.578 175.811 176.600 -0.351 0.000 1.009 113 K CA -0.541 55.571 56.287 -0.291 0.000 0.888 113 K CB 0.766 33.090 32.500 -0.294 0.000 1.078 113 K HN 0.349 nan 8.250 nan 0.000 0.459 114 Y N 0.127 120.312 120.300 -0.193 0.000 2.408 114 Y HA 0.177 4.706 4.550 -0.034 0.000 0.324 114 Y C 1.470 177.362 175.900 -0.012 0.000 1.302 114 Y CA -0.197 57.851 58.100 -0.088 0.000 1.384 114 Y CB 0.861 39.299 38.460 -0.037 0.000 1.367 114 Y HN 0.720 nan 8.280 nan 0.000 0.525 115 A N 0.651 123.607 122.820 0.227 0.000 2.015 115 A HA 0.370 4.671 4.320 -0.033 0.000 0.219 115 A C 0.807 178.557 177.584 0.277 0.000 1.163 115 A CA 1.571 53.716 52.037 0.180 0.000 0.646 115 A CB -0.553 18.530 19.000 0.138 0.000 0.806 115 A HN 0.765 nan 8.150 nan 0.000 0.448 116 A N -1.717 121.317 122.820 0.357 0.000 2.564 116 A HA 0.660 4.960 4.320 -0.033 0.000 0.291 116 A C -1.078 176.790 177.584 0.473 0.000 1.102 116 A CA -0.208 52.115 52.037 0.477 0.000 0.660 116 A CB 0.670 20.035 19.000 0.608 0.000 1.283 116 A HN 0.217 nan 8.150 nan 0.000 0.430 117 E N -0.015 120.471 120.200 0.476 0.000 2.278 117 E HA 0.506 4.836 4.350 -0.033 0.000 0.272 117 E C -1.961 174.727 176.600 0.147 0.000 0.890 117 E CA -0.647 55.930 56.400 0.294 0.000 0.770 117 E CB 1.722 31.561 29.700 0.231 0.000 1.212 117 E HN 0.783 nan 8.360 nan 0.000 0.415 118 L N 4.711 125.940 121.223 0.010 0.000 2.292 118 L HA 0.405 4.725 4.340 -0.033 0.000 0.284 118 L C -1.420 175.327 176.870 -0.204 0.000 1.065 118 L CA 0.014 54.627 54.840 -0.378 0.000 0.806 118 L CB 0.827 42.660 42.059 -0.377 0.000 1.175 118 L HN 0.626 nan 8.230 nan 0.000 0.431 119 H N 5.576 124.442 119.070 -0.339 0.000 2.638 119 H HA 0.443 4.980 4.556 -0.032 0.000 0.317 119 H C -1.010 174.167 175.328 -0.252 0.000 1.006 119 H CA -0.870 55.042 56.048 -0.226 0.000 1.222 119 H CB 1.269 30.903 29.762 -0.214 0.000 1.419 119 H HN 0.503 nan 8.280 nan 0.000 0.489 120 L N 4.583 125.819 121.223 0.022 0.000 2.255 120 L HA 0.249 4.569 4.340 -0.033 0.000 0.289 120 L C -0.364 176.426 176.870 -0.133 0.000 1.046 120 L CA -0.641 54.182 54.840 -0.028 0.000 0.816 120 L CB 1.006 43.102 42.059 0.061 0.000 1.197 120 L HN 0.359 nan 8.230 nan 0.000 0.427 121 V N 3.069 122.870 119.914 -0.188 0.000 2.407 121 V HA 0.358 4.459 4.120 -0.033 0.000 0.278 121 V C -0.498 175.473 176.094 -0.205 0.000 1.037 121 V CA -0.602 61.656 62.300 -0.069 0.000 0.900 121 V CB 0.895 32.800 31.823 0.137 0.000 0.983 121 V HN 0.648 nan 8.190 nan 0.000 0.459 122 H N 3.446 122.589 119.070 0.121 0.000 2.717 122 H HA 0.599 5.137 4.556 -0.031 0.000 0.366 122 H C -0.746 174.793 175.328 0.351 0.000 1.132 122 H CA -0.695 55.445 56.048 0.153 0.000 1.180 122 H CB 1.486 31.283 29.762 0.058 0.000 1.678 122 H HN 0.784 nan 8.280 nan 0.000 0.537 123 W N 1.411 122.948 121.300 0.395 0.000 2.606 123 W HA 0.440 5.079 4.660 -0.035 0.000 0.332 123 W C -0.656 175.911 176.519 0.081 0.000 1.052 123 W CA -0.906 56.612 57.345 0.288 0.000 1.223 123 W CB 0.914 30.521 29.460 0.245 0.000 1.383 123 W HN 0.454 nan 8.180 nan 0.000 0.524 124 N N 3.203 121.936 118.700 0.056 0.000 2.438 124 N HA -0.006 4.714 4.740 -0.033 0.000 0.267 124 N C 0.652 176.083 175.510 -0.132 0.000 1.222 124 N CA 0.517 53.205 53.050 -0.604 0.000 0.930 124 N CB 0.845 39.008 38.487 -0.540 0.000 1.083 124 N HN 0.532 nan 8.380 nan 0.000 0.476 128 Y N 1.386 121.728 120.300 0.071 0.000 2.458 128 Y HA 0.359 4.889 4.550 -0.033 0.000 0.256 128 Y C 1.791 177.719 175.900 0.047 0.000 1.159 128 Y CA 0.525 58.653 58.100 0.046 0.000 1.261 128 Y CB 1.302 39.769 38.460 0.012 0.000 1.119 128 Y HN 0.438 nan 8.280 nan 0.000 0.524 129 G N 0.606 109.567 108.800 0.269 0.000 2.498 129 G HA2 -0.317 3.623 3.960 -0.033 0.000 0.229 129 G HA3 -0.317 3.623 3.960 -0.033 0.000 0.229 129 G C -0.082 174.798 174.900 -0.034 0.000 1.156 129 G CA 0.523 45.727 45.100 0.174 0.000 0.680 129 G HN 0.503 nan 8.290 nan 0.000 0.512 130 D N -2.047 118.110 120.400 -0.404 0.000 2.639 130 D HA 0.557 5.178 4.640 -0.033 0.000 0.271 130 D C 0.564 176.231 176.300 -1.054 0.000 1.254 130 D CA -0.221 53.158 54.000 -1.034 0.000 0.810 130 D CB -0.033 40.497 40.800 -0.449 0.000 1.351 130 D HN 0.303 nan 8.370 nan 0.000 0.427 131 F N 0.863 120.002 119.950 -1.352 0.000 2.095 131 F HA 0.053 4.563 4.527 -0.029 0.000 0.298 131 F C 2.172 177.763 175.800 -0.348 0.000 1.104 131 F CA 2.458 59.985 58.000 -0.787 0.000 1.232 131 F CB -0.428 38.241 39.000 -0.553 0.000 0.987 131 F HN 0.510 nan 8.300 nan 0.000 0.475 132 G N 0.019 108.731 108.800 -0.147 0.000 2.442 132 G HA2 -0.277 3.664 3.960 -0.033 0.000 0.219 132 G HA3 -0.277 3.664 3.960 -0.033 0.000 0.219 132 G C 1.678 176.447 174.900 -0.217 0.000 1.141 132 G CA 1.007 46.033 45.100 -0.123 0.000 0.763 132 G HN 0.372 nan 8.290 nan 0.000 0.554 133 K N 0.459 120.728 120.400 -0.218 0.000 2.116 133 K HA 0.243 4.543 4.320 -0.033 0.000 0.203 133 K C 2.912 179.335 176.600 -0.296 0.000 1.052 133 K CA 0.743 56.910 56.287 -0.200 0.000 0.952 133 K CB -0.142 32.293 32.500 -0.109 0.000 0.729 133 K HN 0.235 nan 8.250 nan 0.000 0.446 134 A N 1.429 124.083 122.820 -0.277 0.000 1.933 134 A HA -0.137 4.163 4.320 -0.033 0.000 0.218 134 A C 2.313 179.683 177.584 -0.356 0.000 1.175 134 A CA 1.807 53.701 52.037 -0.238 0.000 0.628 134 A CB -0.896 18.125 19.000 0.035 0.000 0.814 134 A HN 0.206 nan 8.150 nan 0.000 0.444 135 V N -2.942 116.692 119.914 -0.465 0.000 3.078 135 V HA -0.116 3.984 4.120 -0.033 0.000 0.265 135 V C 1.413 177.345 176.094 -0.268 0.000 1.122 135 V CA 1.626 63.685 62.300 -0.403 0.000 1.141 135 V CB -0.755 30.764 31.823 -0.507 0.000 0.735 135 V HN 0.500 nan 8.190 nan 0.000 0.498 136 Q N 0.328 119.958 119.800 -0.283 0.000 2.320 136 Q HA 0.288 4.608 4.340 -0.033 0.000 0.201 136 Q C 0.120 175.972 176.000 -0.246 0.000 0.910 136 Q CA 0.344 56.013 55.803 -0.224 0.000 0.946 136 Q CB 0.311 28.930 28.738 -0.197 0.000 1.062 136 Q HN 0.715 nan 8.270 nan 0.000 0.503 137 Q N 0.282 119.895 119.800 -0.311 0.000 2.377 137 Q HA 0.278 4.598 4.340 -0.033 0.000 0.271 137 Q C -1.869 174.055 176.000 -0.127 0.000 1.077 137 Q CA -1.954 53.669 55.803 -0.299 0.000 0.820 137 Q CB 1.957 30.271 28.738 -0.706 0.000 1.347 137 Q HN -0.117 nan 8.270 nan 0.000 0.444 138 P HA -0.133 nan 4.420 nan 0.000 0.220 138 P C 0.213 177.543 177.300 0.049 0.000 1.148 138 P CA 1.316 64.420 63.100 0.008 0.000 0.803 138 P CB 0.352 32.067 31.700 0.026 0.000 0.782 139 D N -1.245 119.222 120.400 0.111 0.000 2.643 139 D HA 0.140 4.760 4.640 -0.033 0.000 0.244 139 D C 1.552 178.041 176.300 0.315 0.000 1.257 139 D CA -0.499 53.619 54.000 0.197 0.000 0.831 139 D CB -0.901 40.024 40.800 0.208 0.000 1.043 139 D HN 0.019 nan 8.370 nan 0.000 0.488 140 G N 0.210 109.126 108.800 0.194 0.000 2.403 140 G HA2 0.114 4.054 3.960 -0.033 0.000 0.216 140 G HA3 0.114 4.054 3.960 -0.033 0.000 0.216 140 G C 0.658 175.734 174.900 0.293 0.000 1.154 140 G CA 0.272 45.494 45.100 0.203 0.000 0.784 140 G HN 0.300 nan 8.290 nan 0.000 0.538 141 L N -0.207 121.154 121.223 0.230 0.000 2.354 141 L HA 0.741 5.062 4.340 -0.033 0.000 0.264 141 L C -0.632 176.262 176.870 0.041 0.000 1.008 141 L CA -1.160 53.816 54.840 0.227 0.000 0.819 141 L CB 2.465 44.553 42.059 0.049 0.000 1.339 141 L HN 0.025 nan 8.230 nan 0.000 0.420 142 A N 2.049 124.802 122.820 -0.110 0.000 2.335 142 A HA 0.744 5.044 4.320 -0.033 0.000 0.304 142 A C -0.952 176.463 177.584 -0.281 0.000 1.118 142 A CA -0.463 51.294 52.037 -0.466 0.000 0.757 142 A CB 1.463 19.877 19.000 -0.976 0.000 1.188 142 A HN 0.357 nan 8.150 nan 0.000 0.460 143 V N 3.442 123.033 119.914 -0.539 0.000 2.384 143 V HA 0.359 4.459 4.120 -0.033 0.000 0.287 143 V C -0.441 175.439 176.094 -0.356 0.000 1.020 143 V CA -0.541 61.443 62.300 -0.525 0.000 0.850 143 V CB 1.325 32.455 31.823 -1.156 0.000 0.987 143 V HN 0.803 nan 8.190 nan 0.000 0.436 144 L N 5.304 126.487 121.223 -0.066 0.000 2.260 144 L HA 0.779 5.099 4.340 -0.033 0.000 0.289 144 L C 0.558 177.495 176.870 0.112 0.000 1.057 144 L CA 0.386 55.226 54.840 0.001 0.000 0.811 144 L CB 0.712 42.798 42.059 0.046 0.000 1.184 144 L HN 0.705 nan 8.230 nan 0.000 0.429 145 G N 6.434 115.336 108.800 0.170 0.000 2.372 145 G HA2 0.647 4.588 3.960 -0.033 0.000 0.323 145 G HA3 0.647 4.588 3.960 -0.033 0.000 0.323 145 G C -0.952 173.916 174.900 -0.053 0.000 1.152 145 G CA -0.460 44.786 45.100 0.242 0.000 0.906 145 G HN 0.596 nan 8.290 nan 0.000 0.460 146 I N 1.791 122.306 120.570 -0.091 0.000 2.478 146 I HA 0.276 4.426 4.170 -0.033 0.000 0.287 146 I C -0.793 175.237 176.117 -0.146 0.000 1.042 146 I CA -0.664 60.547 61.300 -0.148 0.000 1.067 146 I CB 1.980 39.962 38.000 -0.030 0.000 1.233 146 I HN 0.239 nan 8.210 nan 0.000 0.431 147 F N 5.802 125.724 119.950 -0.046 0.000 2.459 147 F HA 0.286 4.792 4.527 -0.034 0.000 0.346 147 F C 0.080 175.846 175.800 -0.056 0.000 1.128 147 F CA -0.227 57.668 58.000 -0.176 0.000 1.268 147 F CB 0.416 38.932 39.000 -0.806 0.000 1.161 147 F HN 0.172 nan 8.300 nan 0.000 0.583 148 L N 3.289 124.683 121.223 0.285 0.000 2.313 148 L HA 0.422 4.743 4.340 -0.033 0.000 0.283 148 L C -0.183 176.852 176.870 0.275 0.000 1.013 148 L CA -0.695 54.295 54.840 0.250 0.000 0.816 148 L CB 1.476 43.700 42.059 0.274 0.000 1.236 148 L HN 0.605 nan 8.230 nan 0.000 0.419 149 K N 1.870 122.406 120.400 0.228 0.000 2.238 149 K HA 0.819 5.119 4.320 -0.033 0.000 0.239 149 K C -1.156 175.510 176.600 0.110 0.000 0.987 149 K CA -0.928 55.491 56.287 0.219 0.000 0.857 149 K CB 1.882 34.536 32.500 0.257 0.000 1.154 149 K HN 0.158 nan 8.250 nan 0.000 0.439 150 V N 1.511 121.469 119.914 0.073 0.000 2.432 150 V HA 0.535 4.635 4.120 -0.033 0.000 0.275 150 V C 0.463 176.571 176.094 0.024 0.000 1.043 150 V CA 0.558 62.874 62.300 0.026 0.000 0.925 150 V CB 0.366 32.194 31.823 0.007 0.000 0.985 150 V HN 1.085 nan 8.190 nan 0.000 0.466 151 G N 3.531 112.339 108.800 0.013 0.000 2.818 151 G HA2 0.323 4.263 3.960 -0.033 0.000 0.109 151 G HA3 0.323 4.263 3.960 -0.033 0.000 0.109 151 G C -0.123 174.780 174.900 0.005 0.000 1.206 151 G CA 0.247 45.355 45.100 0.013 0.000 1.243 151 G HN 0.816 nan 8.290 nan 0.000 0.609 152 S N 0.327 116.032 115.700 0.010 0.000 2.584 152 S HA 0.618 5.068 4.470 -0.033 0.000 0.270 152 S C 0.607 175.209 174.600 0.004 0.000 1.346 152 S CA 0.475 58.678 58.200 0.006 0.000 1.018 152 S CB 1.162 64.368 63.200 0.010 0.000 0.899 152 S HN 1.822 nan 8.310 nan 0.000 0.542 153 A N 1.032 123.852 122.820 0.000 0.000 2.407 153 A HA 0.487 4.788 4.320 -0.033 0.000 0.248 153 A C 0.241 177.835 177.584 0.017 0.000 1.082 153 A CA -0.466 51.571 52.037 -0.001 0.000 0.785 153 A CB -0.019 18.979 19.000 -0.004 0.000 1.020 153 A HN 0.781 nan 8.150 nan 0.000 0.489 154 K N 2.821 123.238 120.400 0.027 0.000 2.292 154 K HA 0.387 4.688 4.320 -0.033 0.000 0.270 154 K C -1.924 174.716 176.600 0.066 0.000 1.062 154 K CA -2.254 54.064 56.287 0.053 0.000 0.916 154 K CB 1.117 33.663 32.500 0.078 0.000 1.166 154 K HN 0.347 nan 8.250 nan 0.000 0.458 155 P HA -0.086 nan 4.420 nan 0.000 0.218 155 P C 0.975 178.333 177.300 0.096 0.000 1.149 155 P CA 0.983 64.119 63.100 0.061 0.000 0.817 155 P CB 0.225 31.948 31.700 0.039 0.000 0.785 156 G N -0.130 108.731 108.800 0.101 0.000 2.559 156 G HA2 -0.163 3.778 3.960 -0.033 0.000 0.216 156 G HA3 -0.163 3.778 3.960 -0.033 0.000 0.216 156 G C 1.314 176.403 174.900 0.315 0.000 1.126 156 G CA 0.152 45.333 45.100 0.135 0.000 0.778 156 G HN 0.262 nan 8.290 nan 0.000 0.543 157 L N -0.453 120.935 121.223 0.275 0.000 2.477 157 L HA 0.328 4.648 4.340 -0.033 0.000 0.220 157 L C 2.463 179.495 176.870 0.271 0.000 1.106 157 L CA 0.880 55.918 54.840 0.329 0.000 0.851 157 L CB 0.089 42.277 42.059 0.214 0.000 0.994 157 L HN 0.155 nan 8.230 nan 0.000 0.462 158 Q N 0.460 120.383 119.800 0.205 0.000 2.096 158 Q HA -0.278 4.042 4.340 -0.033 0.000 0.204 158 Q C 2.251 178.359 176.000 0.180 0.000 0.982 158 Q CA 2.119 58.006 55.803 0.141 0.000 0.850 158 Q CB -0.190 28.607 28.738 0.097 0.000 0.901 158 Q HN 0.505 nan 8.270 nan 0.000 0.422 159 K N -1.051 119.521 120.400 0.286 0.000 2.103 159 K HA -0.133 4.167 4.320 -0.033 0.000 0.207 159 K C 1.783 178.610 176.600 0.378 0.000 1.048 159 K CA 1.418 57.900 56.287 0.325 0.000 0.930 159 K CB -0.024 32.720 32.500 0.406 0.000 0.716 159 K HN 0.132 nan 8.250 nan 0.000 0.444 160 V N 0.916 121.039 119.914 0.349 0.000 2.270 160 V HA -0.238 3.862 4.120 -0.033 0.000 0.245 160 V C 2.329 178.382 176.094 -0.070 0.000 1.043 160 V CA 1.859 64.219 62.300 0.100 0.000 1.014 160 V CB -0.346 31.581 31.823 0.174 0.000 0.645 160 V HN 0.392 nan 8.190 nan 0.000 0.447 161 V N -1.560 118.360 119.914 0.011 0.000 2.515 161 V HA -0.189 3.911 4.120 -0.033 0.000 0.250 161 V C 2.043 178.090 176.094 -0.079 0.000 1.058 161 V CA 2.183 64.447 62.300 -0.060 0.000 1.064 161 V CB -0.934 30.855 31.823 -0.057 0.000 0.675 161 V HN 0.437 nan 8.190 nan 0.000 0.461 162 D N 0.413 120.803 120.400 -0.016 0.000 2.178 162 D HA -0.084 4.537 4.640 -0.033 0.000 0.202 162 D C 2.128 178.411 176.300 -0.030 0.000 0.974 162 D CA 1.511 55.504 54.000 -0.011 0.000 0.841 162 D CB -0.034 40.784 40.800 0.030 0.000 0.953 162 D HN 0.435 nan 8.370 nan 0.000 0.478 163 V N 0.744 120.636 119.914 -0.036 0.000 3.217 163 V HA -0.073 4.028 4.120 -0.033 0.000 0.264 163 V C 2.123 178.110 176.094 -0.178 0.000 1.135 163 V CA 0.538 62.797 62.300 -0.069 0.000 1.142 163 V CB -0.236 31.579 31.823 -0.012 0.000 0.754 163 V HN 0.169 nan 8.190 nan 0.000 0.484 164 L N -0.252 120.824 121.223 -0.245 0.000 2.131 164 L HA -0.145 4.176 4.340 -0.033 0.000 0.210 164 L C 2.379 179.146 176.870 -0.173 0.000 1.092 164 L CA 1.789 56.451 54.840 -0.297 0.000 0.759 164 L CB -0.733 41.115 42.059 -0.352 0.000 0.903 164 L HN 0.353 nan 8.230 nan 0.000 0.435 165 D N 0.233 120.562 120.400 -0.117 0.000 2.182 165 D HA -0.178 4.442 4.640 -0.033 0.000 0.201 165 D C 2.215 178.474 176.300 -0.067 0.000 0.986 165 D CA 1.603 55.558 54.000 -0.076 0.000 0.847 165 D CB 0.149 40.917 40.800 -0.054 0.000 0.942 165 D HN 0.341 nan 8.370 nan 0.000 0.467 166 S N -0.453 115.203 115.700 -0.074 0.000 2.593 166 S HA -0.014 4.437 4.470 -0.033 0.000 0.217 166 S C 1.432 175.991 174.600 -0.070 0.000 0.966 166 S CA -0.096 58.069 58.200 -0.059 0.000 0.914 166 S CB -0.529 62.644 63.200 -0.044 0.000 0.776 166 S HN 0.464 nan 8.310 nan 0.000 0.523 167 I N -2.315 118.196 120.570 -0.097 0.000 3.176 167 I HA 0.512 4.662 4.170 -0.033 0.000 0.339 167 I C 0.953 177.026 176.117 -0.072 0.000 1.505 167 I CA -0.780 60.466 61.300 -0.091 0.000 0.969 167 I CB 0.502 38.427 38.000 -0.125 0.000 1.636 167 I HN -0.051 nan 8.210 nan 0.000 0.523 168 K N 1.687 122.054 120.400 -0.055 0.000 2.097 168 K HA -0.041 4.259 4.320 -0.033 0.000 0.206 168 K C 0.713 177.303 176.600 -0.017 0.000 1.049 168 K CA 1.863 58.128 56.287 -0.038 0.000 0.933 168 K CB 0.107 32.590 32.500 -0.029 0.000 0.717 168 K HN 0.704 nan 8.250 nan 0.000 0.442 169 T N -1.495 113.050 114.554 -0.015 0.000 2.932 169 T HA 0.241 4.572 4.350 -0.033 0.000 0.289 169 T C -0.675 174.023 174.700 -0.004 0.000 1.039 169 T CA -1.107 60.991 62.100 -0.003 0.000 1.024 169 T CB 1.858 70.724 68.868 -0.003 0.000 1.090 169 T HN 0.083 nan 8.240 nan 0.000 0.496 170 K N 0.297 120.698 120.400 0.000 0.000 2.504 170 K HA 0.271 4.572 4.320 -0.033 0.000 0.278 170 K C 1.415 178.001 176.600 -0.024 0.000 1.025 170 K CA 1.430 57.709 56.287 -0.015 0.000 1.093 170 K CB -0.715 31.767 32.500 -0.031 0.000 0.873 170 K HN 1.127 nan 8.250 nan 0.000 0.483 171 G N 3.192 111.977 108.800 -0.025 0.000 2.234 171 G HA2 -0.214 3.726 3.960 -0.033 0.000 0.235 171 G HA3 -0.214 3.726 3.960 -0.033 0.000 0.235 171 G C -0.259 174.626 174.900 -0.025 0.000 0.997 171 G CA -0.173 44.911 45.100 -0.027 0.000 0.623 171 G HN 0.566 nan 8.290 nan 0.000 0.514 172 K N 1.614 121.999 120.400 -0.025 0.000 2.298 172 K HA 0.530 4.831 4.320 -0.033 0.000 0.280 172 K C 0.394 176.971 176.600 -0.039 0.000 1.032 172 K CA 0.698 56.966 56.287 -0.031 0.000 0.958 172 K CB 1.413 33.893 32.500 -0.034 0.000 0.978 172 K HN 0.692 nan 8.250 nan 0.000 0.472 173 S N 0.023 115.699 115.700 -0.041 0.000 2.627 173 S HA 0.852 5.302 4.470 -0.033 0.000 0.283 173 S C -1.104 173.468 174.600 -0.046 0.000 1.127 173 S CA -1.033 57.137 58.200 -0.051 0.000 0.863 173 S CB 2.200 65.375 63.200 -0.041 0.000 1.121 173 S HN 0.631 nan 8.310 nan 0.000 0.479 174 A N 0.631 123.421 122.820 -0.050 0.000 2.539 174 A HA 0.720 5.020 4.320 -0.033 0.000 0.296 174 A C -1.294 176.309 177.584 0.031 0.000 1.073 174 A CA -0.792 51.237 52.037 -0.013 0.000 0.700 174 A CB 0.972 19.962 19.000 -0.017 0.000 1.296 174 A HN 0.817 nan 8.150 nan 0.000 0.405 175 D N -0.008 120.424 120.400 0.053 0.000 2.455 175 D HA 0.375 4.995 4.640 -0.033 0.000 0.241 175 D C -0.997 175.413 176.300 0.184 0.000 1.138 175 D CA 1.653 55.697 54.000 0.073 0.000 0.877 175 D CB 0.162 40.984 40.800 0.036 0.000 1.187 175 D HN 0.304 nan 8.370 nan 0.000 0.451 176 F N 2.471 122.374 119.950 -0.078 0.000 2.766 176 F HA 0.160 4.676 4.527 -0.019 0.000 0.355 176 F C -0.269 175.488 175.800 -0.072 0.000 1.434 176 F CA -0.501 57.449 58.000 -0.083 0.000 1.139 176 F CB 0.370 39.279 39.000 -0.151 0.000 1.816 176 F HN 0.196 nan 8.300 nan 0.000 0.600 177 T N -1.571 112.918 114.554 -0.110 0.000 2.918 177 T HA 0.322 4.652 4.350 -0.033 0.000 0.283 177 T C 0.494 175.111 174.700 -0.139 0.000 1.001 177 T CA -0.495 61.546 62.100 -0.099 0.000 1.041 177 T CB 1.369 70.207 68.868 -0.049 0.000 1.028 177 T HN 0.362 nan 8.240 nan 0.000 0.511 178 N N -0.703 117.956 118.700 -0.068 0.000 2.747 178 N HA -0.175 4.546 4.740 -0.033 0.000 0.249 178 N C -0.886 174.596 175.510 -0.046 0.000 1.107 178 N CA 0.443 53.465 53.050 -0.046 0.000 0.707 178 N CB -1.628 36.827 38.487 -0.053 0.000 1.054 178 N HN 0.750 nan 8.380 nan 0.000 0.555 179 F N 1.746 121.588 119.950 -0.179 0.000 2.411 179 F HA 0.316 4.830 4.527 -0.022 0.000 0.350 179 F C 0.372 176.253 175.800 0.135 0.000 1.114 179 F CA -0.851 57.094 58.000 -0.091 0.000 1.135 179 F CB 0.788 39.698 39.000 -0.149 0.000 1.120 179 F HN -0.130 nan 8.300 nan 0.000 0.495 180 D N 8.693 128.693 120.400 -0.667 0.000 2.396 180 D HA 0.247 4.867 4.640 -0.033 0.000 0.225 180 D C -1.774 174.233 176.300 -0.488 0.000 1.121 180 D CA -2.253 51.527 54.000 -0.366 0.000 0.853 180 D CB 1.678 42.337 40.800 -0.235 0.000 1.043 180 D HN 0.308 nan 8.370 nan 0.000 0.500 181 P HA -0.046 nan 4.420 nan 0.000 0.234 181 P C 1.098 178.469 177.300 0.118 0.000 1.167 181 P CA 0.331 63.488 63.100 0.094 0.000 0.763 181 P CB 0.426 32.125 31.700 -0.002 0.000 0.835 182 R N -0.123 120.449 120.500 0.119 0.000 2.152 182 R HA -0.027 4.293 4.340 -0.033 0.000 0.232 182 R C 2.401 178.723 176.300 0.037 0.000 1.117 182 R CA 1.339 57.510 56.100 0.118 0.000 0.981 182 R CB -1.011 29.331 30.300 0.071 0.000 0.870 182 R HN 0.232 nan 8.270 nan 0.000 0.451 183 G N 0.145 108.930 108.800 -0.024 0.000 2.776 183 G HA2 -0.089 3.851 3.960 -0.033 0.000 0.209 183 G HA3 -0.089 3.851 3.960 -0.033 0.000 0.209 183 G C 1.073 176.011 174.900 0.064 0.000 1.145 183 G CA 0.099 45.196 45.100 -0.006 0.000 0.791 183 G HN 0.181 nan 8.290 nan 0.000 0.530 184 L N -0.056 121.216 121.223 0.083 0.000 2.640 184 L HA 0.396 4.716 4.340 -0.033 0.000 0.230 184 L C 0.342 177.255 176.870 0.072 0.000 1.123 184 L CA -0.161 54.743 54.840 0.106 0.000 0.900 184 L CB 0.188 42.291 42.059 0.073 0.000 1.146 184 L HN 0.062 nan 8.230 nan 0.000 0.484 185 L N 1.226 122.480 121.223 0.053 0.000 2.325 185 L HA 0.430 4.750 4.340 -0.033 0.000 0.279 185 L C -1.971 174.908 176.870 0.016 0.000 1.054 185 L CA -1.867 52.988 54.840 0.025 0.000 0.804 185 L CB 0.839 42.898 42.059 0.000 0.000 1.200 185 L HN -0.167 nan 8.230 nan 0.000 0.436 186 P HA 0.158 nan 4.420 nan 0.000 0.279 186 P C 0.037 177.326 177.300 -0.019 0.000 1.282 186 P CA -0.445 62.655 63.100 -0.001 0.000 0.788 186 P CB 1.028 32.725 31.700 -0.005 0.000 1.139 187 E N -0.596 119.591 120.200 -0.022 0.000 2.038 187 E HA -0.092 4.239 4.350 -0.033 0.000 0.195 187 E C 0.820 177.392 176.600 -0.046 0.000 1.000 187 E CA 1.184 57.566 56.400 -0.031 0.000 0.803 187 E CB -0.252 29.431 29.700 -0.029 0.000 0.750 187 E HN 0.335 nan 8.360 nan 0.000 0.448 188 S N -0.172 115.491 115.700 -0.062 0.000 2.554 188 S HA 0.223 4.674 4.470 -0.033 0.000 0.278 188 S C 0.349 174.901 174.600 -0.081 0.000 1.242 188 S CA -0.519 57.630 58.200 -0.085 0.000 1.051 188 S CB 0.629 63.750 63.200 -0.132 0.000 0.986 188 S HN 0.154 nan 8.310 nan 0.000 0.502 189 L N 3.109 124.294 121.223 -0.062 0.000 2.791 189 L HA 0.307 4.627 4.340 -0.033 0.000 0.239 189 L C -0.187 176.705 176.870 0.037 0.000 1.203 189 L CA -0.319 54.509 54.840 -0.020 0.000 1.002 189 L CB -0.061 41.988 42.059 -0.017 0.000 1.295 189 L HN 0.536 nan 8.230 nan 0.000 0.504 190 D N 1.234 121.570 120.400 -0.105 0.000 2.455 190 D HA 0.182 4.803 4.640 -0.033 0.000 0.241 190 D C -0.436 175.759 176.300 -0.175 0.000 1.138 190 D CA 0.737 54.607 54.000 -0.217 0.000 0.877 190 D CB 0.638 41.100 40.800 -0.563 0.000 1.187 190 D HN 0.130 nan 8.370 nan 0.000 0.451 191 Y N -1.106 119.141 120.300 -0.089 0.000 2.615 191 Y HA 0.618 5.149 4.550 -0.033 0.000 0.341 191 Y C -1.201 174.707 175.900 0.013 0.000 1.089 191 Y CA -1.485 56.572 58.100 -0.072 0.000 1.049 191 Y CB 0.965 39.418 38.460 -0.011 0.000 1.296 191 Y HN 0.226 nan 8.280 nan 0.000 0.470 192 W N 0.849 122.415 121.300 0.443 0.000 2.516 192 W HA 0.637 5.277 4.660 -0.034 0.000 0.343 192 W C -0.624 176.144 176.519 0.414 0.000 1.094 192 W CA -0.695 56.857 57.345 0.344 0.000 1.250 192 W CB 2.229 31.859 29.460 0.282 0.000 1.308 192 W HN 0.706 nan 8.180 nan 0.000 0.588 193 T N 2.234 117.142 114.554 0.590 0.000 2.956 193 T HA 0.618 4.948 4.350 -0.033 0.000 0.312 193 T C -1.765 173.190 174.700 0.425 0.000 1.151 193 T CA -0.265 62.093 62.100 0.430 0.000 1.024 193 T CB 1.243 70.307 68.868 0.327 0.000 1.140 193 T HN 0.316 nan 8.240 nan 0.000 0.473 194 Y N 1.977 122.411 120.300 0.224 0.000 2.624 194 Y HA 0.771 5.301 4.550 -0.034 0.000 0.334 194 Y C -3.251 172.776 175.900 0.212 0.000 1.155 194 Y CA -2.619 55.591 58.100 0.185 0.000 1.046 194 Y CB 0.665 39.220 38.460 0.157 0.000 1.316 194 Y HN 0.387 nan 8.280 nan 0.000 0.457 195 P HA 0.488 nan 4.420 nan 0.000 0.282 195 P C -0.404 176.975 177.300 0.133 0.000 1.262 195 P CA 0.466 63.598 63.100 0.053 0.000 0.773 195 P CB 1.810 33.575 31.700 0.108 0.000 0.879 196 G N 1.748 110.618 108.800 0.116 0.000 3.039 196 G HA2 0.643 4.583 3.960 -0.033 0.000 0.202 196 G HA3 0.643 4.583 3.960 -0.033 0.000 0.202 196 G C -1.003 174.068 174.900 0.286 0.000 1.151 196 G CA -0.355 44.936 45.100 0.318 0.000 0.836 196 G HN 0.651 nan 8.290 nan 0.000 0.598 197 S N -1.367 114.582 115.700 0.414 0.000 2.661 197 S HA 0.709 5.160 4.470 -0.033 0.000 0.285 197 S C -0.538 174.279 174.600 0.363 0.000 1.138 197 S CA -0.748 57.614 58.200 0.269 0.000 0.855 197 S CB 1.157 64.464 63.200 0.179 0.000 1.136 197 S HN 0.631 nan 8.310 nan 0.000 0.484 198 L N 1.654 122.984 121.223 0.178 0.000 2.485 198 L HA 0.233 4.553 4.340 -0.033 0.000 0.275 198 L C 1.735 178.713 176.870 0.181 0.000 1.207 198 L CA 0.147 55.091 54.840 0.174 0.000 0.855 198 L CB 0.544 42.619 42.059 0.026 0.000 1.114 198 L HN 1.091 nan 8.230 nan 0.000 0.485 199 T N -3.280 111.428 114.554 0.257 0.000 3.086 199 T HA 0.085 4.415 4.350 -0.033 0.000 0.250 199 T C 0.517 175.295 174.700 0.129 0.000 1.074 199 T CA 0.076 62.309 62.100 0.223 0.000 0.988 199 T CB -0.275 68.749 68.868 0.261 0.000 0.988 199 T HN 0.727 nan 8.240 nan 0.000 0.530 200 T N -0.996 113.461 114.554 -0.161 0.000 2.916 200 T HA 0.637 4.967 4.350 -0.033 0.000 0.292 200 T C -3.360 170.659 174.700 -1.135 0.000 1.055 200 T CA -2.535 59.071 62.100 -0.824 0.000 1.009 200 T CB 1.571 70.032 68.868 -0.679 0.000 1.118 200 T HN -0.235 nan 8.240 nan 0.000 0.497 201 P HA 0.098 nan 4.420 nan 0.000 0.263 201 P C -1.685 174.909 177.300 -1.178 0.000 1.175 201 P CA -0.848 61.067 63.100 -1.975 0.000 0.761 201 P CB 0.071 29.989 31.700 -2.970 0.000 0.794 202 P HA 0.090 nan 4.420 nan 0.000 0.253 202 P C 0.246 177.268 177.300 -0.464 0.000 1.260 202 P CA 0.218 62.870 63.100 -0.746 0.000 0.800 202 P CB 0.015 31.579 31.700 -0.227 0.000 1.162 203 L N -2.900 118.070 121.223 -0.422 0.000 4.040 203 L HA -0.208 4.112 4.340 -0.033 0.000 0.410 203 L C 0.311 177.140 176.870 -0.069 0.000 1.187 203 L CA 0.033 54.753 54.840 -0.201 0.000 0.956 203 L CB -2.344 39.618 42.059 -0.162 0.000 2.022 203 L HN 0.065 nan 8.230 nan 0.000 0.897 204 L N 0.801 121.978 121.223 -0.077 0.000 2.485 204 L HA 0.004 4.324 4.340 -0.033 0.000 0.275 204 L C 1.282 178.149 176.870 -0.004 0.000 1.207 204 L CA 0.475 55.291 54.840 -0.040 0.000 0.855 204 L CB 0.178 42.195 42.059 -0.070 0.000 1.114 204 L HN 0.136 nan 8.230 nan 0.000 0.485 205 E N 2.435 122.640 120.200 0.009 0.000 2.110 205 E HA 0.068 4.398 4.350 -0.033 0.000 0.300 205 E C 0.170 176.777 176.600 0.011 0.000 1.278 205 E CA -0.229 56.193 56.400 0.037 0.000 1.365 205 E CB 0.052 29.782 29.700 0.049 0.000 1.283 205 E HN 0.719 nan 8.360 nan 0.000 0.490 206 C N -1.363 117.931 119.300 -0.009 0.000 3.240 206 C HA 0.421 4.861 4.460 -0.033 0.000 0.271 206 C C 0.360 175.324 174.990 -0.043 0.000 1.534 206 C CA -0.658 58.337 59.018 -0.038 0.000 1.796 206 C CB -0.950 26.735 27.740 -0.091 0.000 2.892 206 C HN 0.118 nan 8.230 nan 0.000 0.566 207 V N 2.042 121.919 119.914 -0.061 0.000 2.459 207 V HA 0.460 4.561 4.120 -0.033 0.000 0.295 207 V C 0.097 176.059 176.094 -0.220 0.000 1.029 207 V CA 0.312 62.487 62.300 -0.208 0.000 0.874 207 V CB 1.837 33.412 31.823 -0.413 0.000 0.985 207 V HN 0.445 nan 8.190 nan 0.000 0.438 208 T N 4.556 118.949 114.554 -0.269 0.000 2.727 208 T HA 0.280 4.611 4.350 -0.033 0.000 0.298 208 T C -0.492 173.961 174.700 -0.412 0.000 0.942 208 T CA -0.003 61.940 62.100 -0.262 0.000 0.997 208 T CB 0.082 68.817 68.868 -0.221 0.000 0.917 208 T HN 0.562 nan 8.240 nan 0.000 0.487 209 W N 3.567 124.632 121.300 -0.391 0.000 2.315 209 W HA 0.557 5.195 4.660 -0.036 0.000 0.316 209 W C -0.017 176.354 176.519 -0.247 0.000 1.211 209 W CA -0.725 56.393 57.345 -0.379 0.000 1.201 209 W CB 0.567 29.638 29.460 -0.650 0.000 1.184 209 W HN 0.458 nan 8.180 nan 0.000 0.544 210 I N 4.649 125.248 120.570 0.049 0.000 2.448 210 I HA 0.232 4.382 4.170 -0.033 0.000 0.281 210 I C -0.891 175.288 176.117 0.104 0.000 1.027 210 I CA -0.886 60.411 61.300 -0.004 0.000 1.111 210 I CB 1.063 38.891 38.000 -0.288 0.000 1.236 210 I HN -0.091 nan 8.210 nan 0.000 0.452 211 V N 6.954 126.999 119.914 0.218 0.000 2.378 211 V HA 0.388 4.488 4.120 -0.033 0.000 0.288 211 V C 0.279 176.511 176.094 0.230 0.000 1.016 211 V CA -0.622 61.766 62.300 0.146 0.000 0.840 211 V CB 1.823 33.695 31.823 0.081 0.000 0.994 211 V HN 0.501 nan 8.190 nan 0.000 0.431 212 L N 4.454 125.711 121.223 0.058 0.000 2.416 212 L HA 0.260 4.580 4.340 -0.033 0.000 0.272 212 L C 1.775 178.663 176.870 0.031 0.000 1.161 212 L CA -0.006 54.847 54.840 0.022 0.000 0.845 212 L CB 0.566 42.608 42.059 -0.029 0.000 1.119 212 L HN 0.734 nan 8.230 nan 0.000 0.464 213 K N 2.755 123.005 120.400 -0.249 0.000 2.057 213 K HA -0.123 4.177 4.320 -0.033 0.000 0.207 213 K C 0.627 177.193 176.600 -0.058 0.000 1.049 213 K CA 1.145 57.184 56.287 -0.413 0.000 0.931 213 K CB 0.225 32.088 32.500 -1.063 0.000 0.714 213 K HN 0.653 nan 8.250 nan 0.000 0.440 214 E N 2.279 122.422 120.200 -0.094 0.000 2.167 214 E HA 0.182 4.512 4.350 -0.033 0.000 0.284 214 E C -2.379 174.246 176.600 0.041 0.000 1.016 214 E CA -2.689 53.697 56.400 -0.023 0.000 0.817 214 E CB 1.115 30.774 29.700 -0.069 0.000 1.080 214 E HN 0.128 nan 8.360 nan 0.000 0.397 215 P HA 0.093 nan 4.420 nan 0.000 0.274 215 P C -0.115 177.228 177.300 0.070 0.000 1.237 215 P CA -0.184 62.956 63.100 0.068 0.000 0.793 215 P CB 0.669 32.400 31.700 0.051 0.000 0.977 216 I N -1.919 118.701 120.570 0.085 0.000 2.532 216 I HA 0.393 4.543 4.170 -0.033 0.000 0.292 216 I C -0.063 176.111 176.117 0.096 0.000 1.014 216 I CA -0.463 60.888 61.300 0.085 0.000 1.340 216 I CB 0.919 38.978 38.000 0.097 0.000 1.422 216 I HN 0.067 nan 8.210 nan 0.000 0.528 217 S N 4.696 120.441 115.700 0.074 0.000 2.475 217 S HA 0.562 5.012 4.470 -0.033 0.000 0.281 217 S C -0.131 174.497 174.600 0.048 0.000 1.198 217 S CA -0.699 57.539 58.200 0.064 0.000 1.063 217 S CB 1.353 64.582 63.200 0.048 0.000 0.972 217 S HN 0.625 nan 8.310 nan 0.000 0.486 218 V N 1.383 121.315 119.914 0.029 0.000 2.960 218 V HA 0.889 4.990 4.120 -0.033 0.000 0.315 218 V C 0.113 176.182 176.094 -0.041 0.000 1.087 218 V CA -1.059 61.231 62.300 -0.016 0.000 0.982 218 V CB 1.683 33.469 31.823 -0.062 0.000 1.039 218 V HN 0.814 nan 8.190 nan 0.000 0.437 219 S N 1.394 117.056 115.700 -0.062 0.000 2.632 219 S HA 0.302 4.753 4.470 -0.033 0.000 0.267 219 S C 1.360 175.905 174.600 -0.091 0.000 1.276 219 S CA 0.384 58.548 58.200 -0.059 0.000 0.998 219 S CB 1.245 64.416 63.200 -0.048 0.000 0.953 219 S HN 1.461 nan 8.310 nan 0.000 0.547 220 S N 0.475 116.134 115.700 -0.068 0.000 2.382 220 S HA -0.152 4.298 4.470 -0.033 0.000 0.228 220 S C 1.620 176.158 174.600 -0.102 0.000 1.027 220 S CA 1.590 59.745 58.200 -0.076 0.000 0.991 220 S CB -0.844 62.330 63.200 -0.045 0.000 0.823 220 S HN 0.791 nan 8.310 nan 0.000 0.469 221 E N 0.482 120.629 120.200 -0.088 0.000 2.085 221 E HA -0.205 4.125 4.350 -0.033 0.000 0.194 221 E C 2.447 178.963 176.600 -0.140 0.000 0.994 221 E CA 1.432 57.777 56.400 -0.091 0.000 0.801 221 E CB -0.192 29.470 29.700 -0.064 0.000 0.743 221 E HN 0.665 nan 8.360 nan 0.000 0.453 222 Q N 0.283 119.979 119.800 -0.173 0.000 2.016 222 Q HA -0.108 4.212 4.340 -0.033 0.000 0.200 222 Q C 2.431 178.145 176.000 -0.476 0.000 0.978 222 Q CA 1.168 56.817 55.803 -0.257 0.000 0.833 222 Q CB -0.152 28.452 28.738 -0.224 0.000 0.895 222 Q HN 0.150 nan 8.270 nan 0.000 0.427 223 V N 0.974 120.581 119.914 -0.512 0.000 2.515 223 V HA -0.191 3.910 4.120 -0.033 0.000 0.250 223 V C 1.976 177.778 176.094 -0.486 0.000 1.058 223 V CA 1.177 63.023 62.300 -0.756 0.000 1.064 223 V CB -0.263 31.268 31.823 -0.488 0.000 0.675 223 V HN 0.338 nan 8.190 nan 0.000 0.461 224 L N -0.344 120.721 121.223 -0.265 0.000 2.127 224 L HA -0.232 4.088 4.340 -0.033 0.000 0.211 224 L C 2.595 179.384 176.870 -0.136 0.000 1.089 224 L CA 1.904 56.658 54.840 -0.144 0.000 0.757 224 L CB -0.529 41.475 42.059 -0.090 0.000 0.899 224 L HN 0.301 nan 8.230 nan 0.000 0.434 225 K N -0.885 119.404 120.400 -0.184 0.000 2.148 225 K HA -0.138 4.162 4.320 -0.033 0.000 0.204 225 K C 2.038 178.595 176.600 -0.072 0.000 1.050 225 K CA 1.028 57.242 56.287 -0.121 0.000 0.942 225 K CB -0.120 32.306 32.500 -0.124 0.000 0.724 225 K HN 0.084 nan 8.250 nan 0.000 0.446 226 F N 1.535 121.217 119.950 -0.447 0.000 2.126 226 F HA -0.150 4.357 4.527 -0.034 0.000 0.299 226 F C 1.901 177.451 175.800 -0.417 0.000 1.096 226 F CA 1.265 58.802 58.000 -0.771 0.000 1.255 226 F CB -0.606 37.462 39.000 -1.554 0.000 0.997 226 F HN -0.025 nan 8.300 nan 0.000 0.479 227 R N 0.223 120.721 120.500 -0.003 0.000 2.323 227 R HA -0.033 4.288 4.340 -0.033 0.000 0.198 227 R C 1.552 177.919 176.300 0.111 0.000 0.988 227 R CA 0.316 56.525 56.100 0.181 0.000 1.041 227 R CB -0.185 30.212 30.300 0.161 0.000 0.926 227 R HN 0.301 nan 8.270 nan 0.000 0.476 228 K N 0.470 120.897 120.400 0.044 0.000 2.393 228 K HA 0.140 4.440 4.320 -0.033 0.000 0.193 228 K C 0.560 177.171 176.600 0.017 0.000 1.026 228 K CA 0.108 56.407 56.287 0.020 0.000 1.064 228 K CB 0.303 32.796 32.500 -0.012 0.000 0.833 228 K HN 0.090 nan 8.250 nan 0.000 0.521 229 L N 1.771 123.019 121.223 0.041 0.000 2.476 229 L HA 0.014 4.334 4.340 -0.033 0.000 0.264 229 L C 0.011 176.874 176.870 -0.011 0.000 1.224 229 L CA -0.145 54.714 54.840 0.031 0.000 0.821 229 L CB 0.189 42.316 42.059 0.114 0.000 1.101 229 L HN 0.037 nan 8.230 nan 0.000 0.488 230 N N -0.081 118.604 118.700 -0.026 0.000 2.321 230 N HA 0.284 5.004 4.740 -0.033 0.000 0.299 230 N C 0.167 175.664 175.510 -0.021 0.000 1.048 230 N CA -0.541 52.491 53.050 -0.030 0.000 0.836 230 N CB 1.353 39.849 38.487 0.016 0.000 1.269 230 N HN 0.311 nan 8.380 nan 0.000 0.486 231 F N 0.179 120.149 119.950 0.033 0.000 2.259 231 F HA -0.003 4.509 4.527 -0.025 0.000 0.298 231 F C 1.444 177.212 175.800 -0.054 0.000 1.088 231 F CA 0.500 58.489 58.000 -0.018 0.000 1.358 231 F CB -0.205 38.787 39.000 -0.014 0.000 1.040 231 F HN 0.471 nan 8.300 nan 0.000 0.505 232 N N 0.523 119.321 118.700 0.164 0.000 2.445 232 N HA 0.235 4.956 4.740 -0.033 0.000 0.264 232 N C 0.445 175.974 175.510 0.031 0.000 1.227 232 N CA 0.127 53.220 53.050 0.072 0.000 0.963 232 N CB 0.895 39.422 38.487 0.066 0.000 1.188 232 N HN 0.081 nan 8.380 nan 0.000 0.491 233 G N -0.499 108.304 108.800 0.006 0.000 2.562 233 G HA2 0.118 4.058 3.960 -0.033 0.000 0.275 233 G HA3 0.118 4.058 3.960 -0.033 0.000 0.275 233 G C -0.360 174.540 174.900 -0.000 0.000 1.196 233 G CA -0.518 44.578 45.100 -0.005 0.000 0.908 233 G HN 0.734 nan 8.290 nan 0.000 0.524 234 E N -0.779 119.418 120.200 -0.005 0.000 2.442 234 E HA 0.333 4.663 4.350 -0.033 0.000 0.262 234 E C 1.306 177.904 176.600 -0.003 0.000 1.004 234 E CA 1.129 57.527 56.400 -0.004 0.000 0.928 234 E CB 0.185 29.880 29.700 -0.008 0.000 0.937 234 E HN 1.015 nan 8.360 nan 0.000 0.446 235 G N 3.057 111.857 108.800 -0.000 0.000 2.160 235 G HA2 -0.291 3.649 3.960 -0.033 0.000 0.251 235 G HA3 -0.291 3.649 3.960 -0.033 0.000 0.251 235 G C -0.127 174.774 174.900 0.002 0.000 1.008 235 G CA 0.568 45.668 45.100 0.000 0.000 0.724 235 G HN 0.556 nan 8.290 nan 0.000 0.514 236 E N -0.046 120.157 120.200 0.006 0.000 2.393 236 E HA 0.514 4.844 4.350 -0.033 0.000 0.265 236 E C -2.394 174.216 176.600 0.017 0.000 0.941 236 E CA -2.168 54.237 56.400 0.009 0.000 0.801 236 E CB 1.584 31.288 29.700 0.006 0.000 1.313 236 E HN 0.092 nan 8.360 nan 0.000 0.435 237 P HA -0.063 nan 4.420 nan 0.000 0.263 237 P C -0.692 176.634 177.300 0.043 0.000 1.195 237 P CA 0.401 63.519 63.100 0.029 0.000 0.762 237 P CB 0.405 32.122 31.700 0.028 0.000 0.799 238 E N 2.852 123.079 120.200 0.045 0.000 2.328 238 E HA -0.006 4.325 4.350 -0.033 0.000 0.265 238 E C -0.598 176.052 176.600 0.083 0.000 1.057 238 E CA 0.147 56.580 56.400 0.056 0.000 0.916 238 E CB 0.264 29.991 29.700 0.045 0.000 0.993 238 E HN 0.372 nan 8.360 nan 0.000 0.446 239 E N 4.099 124.369 120.200 0.117 0.000 2.182 239 E HA 0.203 4.533 4.350 -0.033 0.000 0.258 239 E C -0.944 175.764 176.600 0.181 0.000 0.879 239 E CA -0.688 55.827 56.400 0.192 0.000 0.754 239 E CB 1.416 31.276 29.700 0.266 0.000 1.162 239 E HN 0.366 nan 8.360 nan 0.000 0.419 240 L N 3.233 124.532 121.223 0.127 0.000 2.410 240 L HA 0.198 4.519 4.340 -0.033 0.000 0.273 240 L C -0.092 176.667 176.870 -0.184 0.000 1.152 240 L CA 0.354 55.207 54.840 0.021 0.000 0.855 240 L CB 0.572 42.670 42.059 0.064 0.000 1.129 240 L HN 0.659 nan 8.230 nan 0.000 0.463 241 M N 7.142 126.481 119.600 -0.435 0.000 2.557 241 M HA 0.379 4.839 4.480 -0.033 0.000 0.328 241 M C -1.121 175.009 176.300 -0.284 0.000 1.423 241 M CA -0.291 54.402 55.300 -1.012 0.000 1.418 241 M CB -0.243 31.957 32.600 -0.667 0.000 1.381 241 M HN 0.484 nan 8.290 nan 0.000 0.467 242 V N 0.824 120.596 119.914 -0.238 0.000 3.114 242 V HA 0.574 4.674 4.120 -0.033 0.000 0.308 242 V C -0.437 175.656 176.094 -0.002 0.000 1.168 242 V CA -0.937 61.361 62.300 -0.003 0.000 1.015 242 V CB 1.978 33.919 31.823 0.197 0.000 1.050 242 V HN 0.719 nan 8.190 nan 0.000 0.433 243 D N 2.067 122.486 120.400 0.031 0.000 2.746 243 D HA -0.148 4.472 4.640 -0.033 0.000 0.236 243 D C 0.280 176.391 176.300 -0.315 0.000 1.129 243 D CA 1.406 55.443 54.000 0.062 0.000 0.691 243 D CB -0.947 39.889 40.800 0.060 0.000 1.077 243 D HN 1.086 nan 8.370 nan 0.000 0.432 244 N N 0.421 118.856 118.700 -0.441 0.000 2.802 244 N HA 0.061 4.781 4.740 -0.033 0.000 0.288 244 N C -0.145 174.988 175.510 -0.628 0.000 1.268 244 N CA -0.543 51.840 53.050 -1.113 0.000 1.035 244 N CB -0.491 37.471 38.487 -0.875 0.000 1.353 244 N HN 0.429 nan 8.380 nan 0.000 0.522 245 W N -0.594 120.546 121.300 -0.266 0.000 2.736 245 W HA 0.530 5.168 4.660 -0.037 0.000 0.335 245 W C -0.440 176.219 176.519 0.234 0.000 1.059 245 W CA -1.107 56.287 57.345 0.082 0.000 1.226 245 W CB 0.709 30.206 29.460 0.062 0.000 1.416 245 W HN -0.134 nan 8.180 nan 0.000 0.505 246 R N 3.291 124.060 120.500 0.448 0.000 2.357 246 R HA 0.375 4.695 4.340 -0.033 0.000 0.296 246 R C -2.145 174.335 176.300 0.299 0.000 1.052 246 R CA -1.383 54.856 56.100 0.231 0.000 0.988 246 R CB 0.985 31.437 30.300 0.252 0.000 1.025 246 R HN 0.104 nan 8.270 nan 0.000 0.469 247 P HA 0.018 nan 4.420 nan 0.000 0.271 247 P C -1.086 176.270 177.300 0.093 0.000 1.233 247 P CA -0.198 63.060 63.100 0.263 0.000 0.789 247 P CB 0.530 32.307 31.700 0.129 0.000 0.951 248 A N 1.807 124.660 122.820 0.054 0.000 2.540 248 A HA 0.115 4.415 4.320 -0.033 0.000 0.239 248 A C 0.273 177.833 177.584 -0.040 0.000 1.061 248 A CA 0.305 52.319 52.037 -0.038 0.000 0.758 248 A CB -0.472 18.498 19.000 -0.050 0.000 0.991 248 A HN 0.393 nan 8.150 nan 0.000 0.502 249 Q N 0.998 120.760 119.800 -0.063 0.000 2.241 249 Q HA 0.471 4.791 4.340 -0.033 0.000 0.262 249 Q C -2.515 173.454 176.000 -0.050 0.000 1.014 249 Q CA -2.147 53.630 55.803 -0.043 0.000 0.885 249 Q CB 0.269 28.996 28.738 -0.018 0.000 1.311 249 Q HN 0.479 nan 8.270 nan 0.000 0.461 250 P HA -0.037 nan 4.420 nan 0.000 0.263 250 P C 0.525 177.804 177.300 -0.034 0.000 1.195 250 P CA -0.025 63.054 63.100 -0.035 0.000 0.762 250 P CB 0.419 32.105 31.700 -0.023 0.000 0.799 251 L N 3.794 124.986 121.223 -0.052 0.000 2.201 251 L HA -0.125 4.195 4.340 -0.033 0.000 0.212 251 L C 1.081 177.944 176.870 -0.012 0.000 1.105 251 L CA 1.584 56.390 54.840 -0.057 0.000 0.775 251 L CB -0.605 41.404 42.059 -0.083 0.000 0.913 251 L HN 0.347 nan 8.230 nan 0.000 0.440 252 K N -0.826 119.570 120.400 -0.008 0.000 1.844 252 K HA -0.309 3.991 4.320 -0.033 0.000 0.160 252 K C 0.672 177.280 176.600 0.012 0.000 1.448 252 K CA 1.693 57.984 56.287 0.006 0.000 0.446 252 K CB -1.745 30.767 32.500 0.020 0.000 0.635 252 K HN 0.283 nan 8.250 nan 0.000 0.848 253 N N 2.733 121.448 118.700 0.025 0.000 2.362 253 N HA 0.036 4.756 4.740 -0.033 0.000 0.211 253 N C 0.108 175.642 175.510 0.041 0.000 1.170 253 N CA 0.345 53.412 53.050 0.028 0.000 0.828 253 N CB 0.076 38.581 38.487 0.029 0.000 1.034 253 N HN 0.192 nan 8.380 nan 0.000 0.475 254 R N 0.304 120.832 120.500 0.048 0.000 2.573 254 R HA 0.301 4.621 4.340 -0.033 0.000 0.272 254 R C 0.117 176.452 176.300 0.058 0.000 1.009 254 R CA -0.454 55.691 56.100 0.075 0.000 1.059 254 R CB 1.431 31.803 30.300 0.119 0.000 1.112 254 R HN 0.090 nan 8.270 nan 0.000 0.517 255 Q N 2.272 122.123 119.800 0.085 0.000 2.333 255 Q HA 0.358 4.678 4.340 -0.033 0.000 0.267 255 Q C -1.138 174.932 176.000 0.117 0.000 1.012 255 Q CA -0.573 55.274 55.803 0.073 0.000 0.824 255 Q CB 1.370 30.146 28.738 0.064 0.000 1.290 255 Q HN 0.537 nan 8.270 nan 0.000 0.449 256 I N 3.904 124.526 120.570 0.087 0.000 2.325 256 I HA 0.288 4.438 4.170 -0.033 0.000 0.291 256 I C -0.307 175.904 176.117 0.156 0.000 1.019 256 I CA -0.420 60.965 61.300 0.142 0.000 1.302 256 I CB 1.149 39.166 38.000 0.028 0.000 1.401 256 I HN 0.424 nan 8.210 nan 0.000 0.485 257 K N 4.849 125.371 120.400 0.204 0.000 2.123 257 K HA 0.775 5.075 4.320 -0.033 0.000 0.259 257 K C -0.566 176.138 176.600 0.174 0.000 0.960 257 K CA -0.538 55.828 56.287 0.131 0.000 0.872 257 K CB 2.023 34.567 32.500 0.074 0.000 1.079 257 K HN 0.676 nan 8.250 nan 0.000 0.440 258 A N 0.636 123.455 122.820 -0.002 0.000 2.337 258 A HA 0.321 4.621 4.320 -0.033 0.000 0.329 258 A C 0.533 177.888 177.584 -0.382 0.000 1.146 258 A CA -0.638 51.252 52.037 -0.245 0.000 0.800 258 A CB 1.034 19.700 19.000 -0.557 0.000 1.220 258 A HN 0.773 nan 8.150 nan 0.000 0.472 259 S N 0.543 115.964 115.700 -0.465 0.000 2.593 259 S HA 0.312 4.763 4.470 -0.033 0.000 0.217 259 S C 0.028 174.644 174.600 0.027 0.000 0.966 259 S CA 0.116 58.052 58.200 -0.440 0.000 0.914 259 S CB -0.754 61.826 63.200 -1.034 0.000 0.776 259 S HN 1.149 nan 8.310 nan 0.000 0.523 260 F N -0.295 119.661 119.950 0.010 0.000 2.565 260 F HA 0.786 5.294 4.527 -0.033 0.000 0.313 260 F C -0.412 175.420 175.800 0.053 0.000 1.091 260 F CA -1.752 56.267 58.000 0.030 0.000 0.915 260 F CB 1.123 40.032 39.000 -0.152 0.000 1.208 260 F HN -0.163 nan 8.300 nan 0.000 0.453 261 K N 0.000 120.292 120.400 -0.180 0.000 2.780 261 K HA 0.000 4.300 4.320 -0.033 0.000 0.191 261 K CA 0.000 56.046 56.287 -0.401 0.000 0.838 261 K CB 0.000 32.181 32.500 -0.532 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543