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 3mnj_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GHAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTEGK 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 0.000 175.212 175.328 -0.193 0.000 0.993 3 H CA 0.000 55.936 56.048 -0.187 0.000 1.023 3 H CB 0.000 29.516 29.762 -0.410 0.000 1.292 4 H N 2.021 121.116 119.070 0.042 0.000 2.428 4 H HA -0.027 4.615 4.556 0.142 0.000 0.296 4 H C 0.065 175.445 175.328 0.087 0.000 1.062 4 H CA 1.032 57.101 56.048 0.035 0.000 1.350 4 H CB 0.228 30.032 29.762 0.071 0.000 1.403 4 H HN 0.670 nan 8.280 nan 0.000 0.533 5 W N 1.044 122.409 121.300 0.108 0.000 2.112 5 W HA 0.444 5.192 4.660 0.147 0.000 0.349 5 W C -0.325 176.174 176.519 -0.034 0.000 1.289 5 W CA 0.218 57.546 57.345 -0.028 0.000 1.256 5 W CB 0.295 29.557 29.460 -0.330 0.000 1.148 5 W HN 0.232 nan 8.180 nan 0.000 0.590 6 G N 0.830 109.779 108.800 0.249 0.000 2.510 6 G HA2 0.341 4.387 3.960 0.143 0.000 0.277 6 G HA3 0.341 4.387 3.960 0.143 0.000 0.277 6 G C -1.821 173.028 174.900 -0.085 0.000 1.223 6 G CA -0.736 44.297 45.100 -0.112 0.000 0.887 6 G HN 0.473 nan 8.290 nan 0.000 0.485 7 Y N 0.857 121.108 120.300 -0.082 0.000 2.641 7 Y HA 0.453 5.087 4.550 0.141 0.000 0.248 7 Y C 1.619 177.438 175.900 -0.134 0.000 1.170 7 Y CA -0.093 57.972 58.100 -0.059 0.000 1.201 7 Y CB 1.007 39.433 38.460 -0.057 0.000 1.232 7 Y HN 0.674 nan 8.280 nan 0.000 0.537 8 G N 0.234 109.007 108.800 -0.045 0.000 2.563 8 G HA2 0.058 4.104 3.960 0.143 0.000 0.283 8 G HA3 0.058 4.104 3.960 0.143 0.000 0.283 8 G C 0.896 175.756 174.900 -0.066 0.000 1.309 8 G CA -0.398 44.675 45.100 -0.045 0.000 1.022 8 G HN 0.204 nan 8.290 nan 0.000 0.501 9 K N -1.346 118.990 120.400 -0.106 0.000 2.148 9 K HA -0.081 4.325 4.320 0.143 0.000 0.204 9 K C 1.669 178.067 176.600 -0.336 0.000 1.050 9 K CA 1.074 57.224 56.287 -0.229 0.000 0.942 9 K CB -0.066 32.230 32.500 -0.340 0.000 0.724 9 K HN 0.581 nan 8.250 nan 0.000 0.446 10 H N -1.010 117.990 119.070 -0.116 0.000 2.648 10 H HA 0.068 4.710 4.556 0.143 0.000 0.265 10 H C 0.499 175.426 175.328 -0.669 0.000 0.961 10 H CA 0.674 56.523 56.048 -0.331 0.000 1.185 10 H CB 0.603 30.255 29.762 -0.184 0.000 1.449 10 H HN 0.386 nan 8.280 nan 0.000 0.523 11 N N 0.008 118.540 118.700 -0.281 0.000 2.184 11 N HA 0.079 4.905 4.740 0.143 0.000 0.234 11 N C 0.790 176.385 175.510 0.141 0.000 1.282 11 N CA 0.004 52.962 53.050 -0.153 0.000 0.877 11 N CB 0.053 38.399 38.487 -0.235 0.000 1.184 11 N HN 0.030 nan 8.380 nan 0.000 0.510 12 G N 1.117 109.966 108.800 0.081 0.000 2.535 12 G HA2 0.336 4.381 3.960 0.143 0.000 0.282 12 G HA3 0.336 4.381 3.960 0.143 0.000 0.282 12 G C -1.566 173.014 174.900 -0.532 0.000 1.350 12 G CA -1.225 43.831 45.100 -0.073 0.000 1.039 12 G HN -0.082 nan 8.290 nan 0.000 0.509 13 P HA -0.101 nan 4.420 nan 0.000 0.217 13 P C 1.656 178.468 177.300 -0.813 0.000 1.148 13 P CA 1.344 63.347 63.100 -1.828 0.000 0.828 13 P CB 0.171 31.105 31.700 -1.277 0.000 0.783 14 E N -1.576 118.367 120.200 -0.428 0.000 2.418 14 E HA -0.183 4.253 4.350 0.143 0.000 0.197 14 E C 1.291 177.791 176.600 -0.167 0.000 1.026 14 E CA 1.150 57.392 56.400 -0.262 0.000 0.862 14 E CB -1.142 28.387 29.700 -0.284 0.000 0.799 14 E HN 0.500 nan 8.360 nan 0.000 0.518 15 H N -1.286 117.767 119.070 -0.027 0.000 2.595 15 H HA 0.052 4.694 4.556 0.143 0.000 0.265 15 H C 1.070 176.509 175.328 0.186 0.000 0.953 15 H CA 0.149 56.256 56.048 0.098 0.000 1.197 15 H CB 0.068 29.903 29.762 0.122 0.000 1.438 15 H HN 0.196 nan 8.280 nan 0.000 0.531 16 W N 1.882 123.277 121.300 0.158 0.000 2.374 16 W HA -0.138 4.605 4.660 0.139 0.000 0.288 16 W C 2.399 179.002 176.519 0.140 0.000 1.218 16 W CA 1.347 58.779 57.345 0.146 0.000 1.245 16 W CB -1.170 28.307 29.460 0.028 0.000 1.126 16 W HN 0.573 nan 8.180 nan 0.000 0.545 17 H N -0.775 118.468 119.070 0.288 0.000 2.489 17 H HA -0.045 4.597 4.556 0.143 0.000 0.295 17 H C 1.797 177.194 175.328 0.115 0.000 1.082 17 H CA 1.852 58.005 56.048 0.176 0.000 1.295 17 H CB -0.614 29.204 29.762 0.092 0.000 1.380 17 H HN 0.031 nan 8.280 nan 0.000 0.548 18 K N 0.228 120.301 120.400 -0.545 0.000 2.057 18 K HA -0.104 4.301 4.320 0.143 0.000 0.206 18 K C 1.312 177.794 176.600 -0.197 0.000 1.050 18 K CA 1.473 57.554 56.287 -0.344 0.000 0.935 18 K CB 0.130 32.461 32.500 -0.282 0.000 0.715 18 K HN 0.423 nan 8.250 nan 0.000 0.439 19 D N -0.613 119.663 120.400 -0.206 0.000 2.305 19 D HA 0.010 4.736 4.640 0.143 0.000 0.206 19 D C -0.276 175.519 176.300 -0.842 0.000 0.974 19 D CA 0.800 54.484 54.000 -0.527 0.000 0.871 19 D CB 0.407 40.798 40.800 -0.681 0.000 0.947 19 D HN 0.061 nan 8.370 nan 0.000 0.516 20 F N 0.041 119.975 119.950 -0.027 0.000 2.809 20 F HA 0.284 4.897 4.527 0.143 0.000 0.369 20 F C -1.879 173.935 175.800 0.023 0.000 1.225 20 F CA -1.868 56.111 58.000 -0.035 0.000 1.201 20 F CB 1.886 40.818 39.000 -0.114 0.000 1.527 20 F HN -0.258 nan 8.300 nan 0.000 0.565 21 P HA -0.140 nan 4.420 nan 0.000 0.221 21 P C 2.003 179.380 177.300 0.129 0.000 1.145 21 P CA 1.164 64.337 63.100 0.121 0.000 0.795 21 P CB 0.459 32.195 31.700 0.061 0.000 0.775 22 I N -0.738 119.907 120.570 0.125 0.000 2.700 22 I HA -0.225 4.031 4.170 0.143 0.000 0.261 22 I C 1.873 178.056 176.117 0.110 0.000 1.219 22 I CA 0.613 61.973 61.300 0.099 0.000 1.463 22 I CB -0.198 37.850 38.000 0.079 0.000 1.092 22 I HN -0.104 nan 8.210 nan 0.000 0.452 23 A N 0.390 123.305 122.820 0.159 0.000 2.032 23 A HA -0.229 4.176 4.320 0.143 0.000 0.221 23 A C 1.966 179.613 177.584 0.105 0.000 1.165 23 A CA 1.536 53.672 52.037 0.165 0.000 0.645 23 A CB -0.357 18.803 19.000 0.266 0.000 0.807 23 A HN 0.477 nan 8.150 nan 0.000 0.453 24 K N -0.142 120.309 120.400 0.086 0.000 2.576 24 K HA 0.239 4.645 4.320 0.143 0.000 0.209 24 K C 0.867 177.488 176.600 0.035 0.000 1.049 24 K CA 0.094 56.400 56.287 0.033 0.000 1.140 24 K CB 0.523 33.023 32.500 -0.001 0.000 0.871 24 K HN 0.393 nan 8.250 nan 0.000 0.479 25 G N 0.816 109.647 108.800 0.052 0.000 2.611 25 G HA2 -0.023 4.023 3.960 0.143 0.000 0.273 25 G HA3 -0.023 4.023 3.960 0.143 0.000 0.273 25 G C 0.523 175.450 174.900 0.045 0.000 1.305 25 G CA -0.330 44.799 45.100 0.048 0.000 1.010 25 G HN 0.101 nan 8.290 nan 0.000 0.509 26 E N -0.622 119.607 120.200 0.048 0.000 2.478 26 E HA -0.007 4.429 4.350 0.143 0.000 0.194 26 E C 1.256 177.898 176.600 0.071 0.000 1.045 26 E CA 0.250 56.679 56.400 0.049 0.000 0.868 26 E CB 0.342 30.068 29.700 0.043 0.000 0.885 26 E HN 0.638 nan 8.360 nan 0.000 0.505 27 R N 0.386 120.940 120.500 0.089 0.000 2.718 27 R HA 0.256 4.682 4.340 0.143 0.000 0.307 27 R C -0.098 176.298 176.300 0.160 0.000 1.244 27 R CA -0.418 55.762 56.100 0.133 0.000 1.348 27 R CB 0.323 30.704 30.300 0.135 0.000 1.304 27 R HN -0.230 nan 8.270 nan 0.000 0.663 28 Q N 0.859 120.737 119.800 0.129 0.000 2.306 28 Q HA 0.387 4.813 4.340 0.143 0.000 0.241 28 Q C -0.418 175.672 176.000 0.150 0.000 0.948 28 Q CA -0.094 55.786 55.803 0.129 0.000 0.886 28 Q CB 2.030 30.817 28.738 0.082 0.000 1.227 28 Q HN 0.311 nan 8.270 nan 0.000 0.457 29 S N 1.832 117.615 115.700 0.138 0.000 2.600 29 S HA 0.656 5.212 4.470 0.143 0.000 0.300 29 S C -2.323 172.243 174.600 -0.057 0.000 1.087 29 S CA -1.119 57.102 58.200 0.035 0.000 0.965 29 S CB 2.080 65.307 63.200 0.045 0.000 1.089 29 S HN 0.452 nan 8.310 nan 0.000 0.496 30 P HA 0.517 nan 4.420 nan 0.000 0.293 30 P C -0.999 176.092 177.300 -0.348 0.000 1.304 30 P CA -0.419 62.310 63.100 -0.618 0.000 0.767 30 P CB 0.566 31.717 31.700 -0.915 0.000 1.247 31 V N -4.606 115.084 119.914 -0.374 0.000 3.159 31 V HA 0.536 4.742 4.120 0.143 0.000 0.308 31 V C -0.874 175.120 176.094 -0.166 0.000 1.190 31 V CA -1.108 61.042 62.300 -0.250 0.000 1.037 31 V CB 1.416 33.004 31.823 -0.392 0.000 1.060 31 V HN 0.435 nan 8.190 nan 0.000 0.437 32 D N 0.898 121.207 120.400 -0.153 0.000 2.308 32 D HA 0.442 5.167 4.640 0.143 0.000 0.251 32 D C -0.392 175.790 176.300 -0.196 0.000 1.127 32 D CA -0.072 53.850 54.000 -0.131 0.000 0.876 32 D CB 0.894 41.628 40.800 -0.110 0.000 1.176 32 D HN 0.643 nan 8.370 nan 0.000 0.446 33 I N 3.559 123.988 120.570 -0.235 0.000 2.297 33 I HA 0.122 4.377 4.170 0.143 0.000 0.291 33 I C 0.019 175.920 176.117 -0.360 0.000 1.033 33 I CA -0.495 60.567 61.300 -0.397 0.000 1.253 33 I CB 0.990 38.584 38.000 -0.677 0.000 1.396 33 I HN 0.372 nan 8.210 nan 0.000 0.476 34 D N 5.467 125.705 120.400 -0.270 0.000 2.380 34 D HA 0.051 4.776 4.640 0.143 0.000 0.230 34 D C 1.335 177.519 176.300 -0.194 0.000 1.154 34 D CA -0.255 53.643 54.000 -0.170 0.000 0.859 34 D CB 1.311 42.060 40.800 -0.086 0.000 1.045 34 D HN 0.652 nan 8.370 nan 0.000 0.495 35 T N 1.113 115.518 114.554 -0.248 0.000 2.962 35 T HA -0.147 4.288 4.350 0.143 0.000 0.270 35 T C 1.291 175.850 174.700 -0.234 0.000 1.088 35 T CA 1.118 63.084 62.100 -0.224 0.000 1.127 35 T CB -0.365 68.387 68.868 -0.193 0.000 0.883 35 T HN 0.485 nan 8.240 nan 0.000 0.493 36 H N -0.101 118.979 119.070 0.017 0.000 2.544 36 H HA 0.253 4.895 4.556 0.143 0.000 0.269 36 H C 2.106 177.438 175.328 0.008 0.000 0.970 36 H CA 1.087 57.146 56.048 0.019 0.000 1.219 36 H CB 0.247 30.015 29.762 0.010 0.000 1.421 36 H HN 0.297 nan 8.280 nan 0.000 0.555 37 T N -0.156 114.439 114.554 0.067 0.000 3.037 37 T HA 0.293 4.729 4.350 0.143 0.000 0.251 37 T C 0.957 175.668 174.700 0.017 0.000 1.079 37 T CA 0.240 62.362 62.100 0.036 0.000 1.067 37 T CB -0.048 68.828 68.868 0.014 0.000 0.948 37 T HN 0.360 nan 8.240 nan 0.000 0.496 38 A N 1.942 124.765 122.820 0.005 0.000 2.488 38 A HA 0.443 4.849 4.320 0.143 0.000 0.249 38 A C 0.188 177.806 177.584 0.055 0.000 1.083 38 A CA -0.065 51.994 52.037 0.038 0.000 0.768 38 A CB 0.088 19.137 19.000 0.082 0.000 1.017 38 A HN 0.229 nan 8.150 nan 0.000 0.496 39 K N 2.422 122.856 120.400 0.057 0.000 2.234 39 K HA 0.307 4.713 4.320 0.143 0.000 0.277 39 K C -0.750 175.875 176.600 0.041 0.000 1.038 39 K CA -0.399 55.917 56.287 0.048 0.000 0.888 39 K CB 0.209 32.728 32.500 0.032 0.000 1.091 39 K HN 0.566 nan 8.250 nan 0.000 0.467 40 Y N 3.626 123.875 120.300 -0.085 0.000 2.632 40 Y HA 0.131 4.768 4.550 0.145 0.000 0.329 40 Y C -0.569 175.285 175.900 -0.078 0.000 1.174 40 Y CA 0.087 58.109 58.100 -0.130 0.000 1.469 40 Y CB 0.472 38.854 38.460 -0.129 0.000 1.242 40 Y HN 0.663 nan 8.280 nan 0.000 0.540 41 D N 9.130 129.135 120.400 -0.657 0.000 2.454 41 D HA 0.264 4.990 4.640 0.143 0.000 0.247 41 D C -2.239 173.616 176.300 -0.741 0.000 1.129 41 D CA -2.415 51.262 54.000 -0.538 0.000 0.877 41 D CB 1.708 42.371 40.800 -0.228 0.000 1.082 41 D HN 0.394 nan 8.370 nan 0.000 0.537 42 P HA -0.037 nan 4.420 nan 0.000 0.241 42 P C 0.814 177.975 177.300 -0.231 0.000 1.191 42 P CA 0.286 63.048 63.100 -0.564 0.000 0.771 42 P CB 0.177 31.694 31.700 -0.304 0.000 0.929 43 S N -1.066 114.520 115.700 -0.191 0.000 2.603 43 S HA 0.070 4.626 4.470 0.143 0.000 0.220 43 S C 0.861 175.424 174.600 -0.062 0.000 0.967 43 S CA -0.255 57.888 58.200 -0.095 0.000 0.920 43 S CB -0.993 62.167 63.200 -0.068 0.000 0.773 43 S HN 0.064 nan 8.310 nan 0.000 0.529 44 L N 2.252 123.426 121.223 -0.082 0.000 2.367 44 L HA 0.327 4.753 4.340 0.143 0.000 0.275 44 L C 0.390 177.281 176.870 0.034 0.000 1.129 44 L CA -0.435 54.407 54.840 0.004 0.000 0.839 44 L CB 0.762 42.831 42.059 0.015 0.000 1.133 44 L HN 0.104 nan 8.230 nan 0.000 0.453 45 K N 3.783 124.224 120.400 0.069 0.000 2.138 45 K HA 0.310 4.716 4.320 0.143 0.000 0.251 45 K C -2.259 174.416 176.600 0.125 0.000 1.015 45 K CA -1.562 54.763 56.287 0.065 0.000 0.917 45 K CB 0.137 32.657 32.500 0.034 0.000 1.021 45 K HN 0.281 nan 8.250 nan 0.000 0.485 46 P HA -0.020 nan 4.420 nan 0.000 0.267 46 P C -0.533 176.801 177.300 0.057 0.000 1.200 46 P CA 0.062 63.223 63.100 0.102 0.000 0.772 46 P CB 0.424 32.146 31.700 0.037 0.000 0.855 47 L N 1.270 122.516 121.223 0.038 0.000 2.461 47 L HA 0.184 4.610 4.340 0.143 0.000 0.272 47 L C 0.887 177.684 176.870 -0.120 0.000 1.197 47 L CA 0.383 55.146 54.840 -0.129 0.000 0.836 47 L CB 0.445 42.378 42.059 -0.211 0.000 1.105 47 L HN 0.369 nan 8.230 nan 0.000 0.477 48 S N 2.291 117.897 115.700 -0.157 0.000 2.566 48 S HA 0.495 5.050 4.470 0.143 0.000 0.324 48 S C -0.765 173.706 174.600 -0.215 0.000 1.081 48 S CA -0.678 57.433 58.200 -0.148 0.000 1.105 48 S CB 0.869 64.006 63.200 -0.106 0.000 0.981 48 S HN 0.272 nan 8.310 nan 0.000 0.464 49 V N 5.038 124.792 119.914 -0.266 0.000 2.347 49 V HA 0.475 4.681 4.120 0.143 0.000 0.280 49 V C -0.027 175.854 176.094 -0.355 0.000 1.021 49 V CA -0.552 61.481 62.300 -0.444 0.000 0.847 49 V CB 1.469 32.934 31.823 -0.598 0.000 0.990 49 V HN 0.874 nan 8.190 nan 0.000 0.444 50 S N 4.955 120.509 115.700 -0.244 0.000 2.516 50 S HA 0.454 5.010 4.470 0.143 0.000 0.268 50 S C -0.310 174.368 174.600 0.131 0.000 1.251 50 S CA -0.347 57.815 58.200 -0.063 0.000 1.153 50 S CB 0.140 63.330 63.200 -0.016 0.000 1.009 50 S HN 0.662 nan 8.310 nan 0.000 0.479 51 Y N 1.540 121.824 120.300 -0.026 0.000 2.531 51 Y HA 0.123 4.758 4.550 0.142 0.000 0.249 51 Y C 1.768 177.664 175.900 -0.006 0.000 1.168 51 Y CA -1.409 56.677 58.100 -0.023 0.000 1.226 51 Y CB -0.183 38.259 38.460 -0.030 0.000 1.177 51 Y HN 0.573 nan 8.280 nan 0.000 0.527 52 D N -0.641 119.839 120.400 0.134 0.000 2.263 52 D HA -0.168 4.557 4.640 0.143 0.000 0.208 52 D C 0.802 177.142 176.300 0.066 0.000 0.971 52 D CA 1.011 55.056 54.000 0.075 0.000 0.867 52 D CB 0.097 40.922 40.800 0.041 0.000 0.929 52 D HN 0.299 nan 8.370 nan 0.000 0.492 53 Q N 0.136 119.982 119.800 0.077 0.000 2.172 53 Q HA 0.348 4.774 4.340 0.143 0.000 0.217 53 Q C 0.108 176.159 176.000 0.085 0.000 0.832 53 Q CA -0.272 55.570 55.803 0.066 0.000 1.010 53 Q CB 1.271 30.041 28.738 0.053 0.000 1.133 53 Q HN 0.275 nan 8.270 nan 0.000 0.489 54 A N 1.179 124.060 122.820 0.103 0.000 2.511 54 A HA 0.236 4.642 4.320 0.143 0.000 0.242 54 A C 0.109 177.825 177.584 0.220 0.000 1.069 54 A CA 0.554 52.681 52.037 0.150 0.000 0.763 54 A CB 0.233 19.285 19.000 0.087 0.000 1.001 54 A HN 0.068 nan 8.150 nan 0.000 0.498 55 T N 2.720 117.441 114.554 0.278 0.000 2.893 55 T HA 0.430 4.866 4.350 0.143 0.000 0.324 55 T C 0.342 175.116 174.700 0.124 0.000 1.082 55 T CA -0.058 62.146 62.100 0.174 0.000 0.983 55 T CB 0.420 69.349 68.868 0.102 0.000 1.005 55 T HN 0.920 nan 8.240 nan 0.000 0.475 56 S N 3.363 119.010 115.700 -0.088 0.000 2.576 56 S HA 0.447 5.003 4.470 0.143 0.000 0.276 56 S C 0.884 175.328 174.600 -0.259 0.000 1.339 56 S CA -0.755 57.115 58.200 -0.550 0.000 1.039 56 S CB 0.794 63.675 63.200 -0.531 0.000 0.902 56 S HN 0.589 nan 8.310 nan 0.000 0.516 57 L N 0.784 121.854 121.223 -0.254 0.000 2.515 57 L HA 0.485 4.911 4.340 0.143 0.000 0.202 57 L C 1.257 178.096 176.870 -0.053 0.000 1.056 57 L CA 0.101 54.877 54.840 -0.108 0.000 0.847 57 L CB 0.158 42.171 42.059 -0.076 0.000 1.131 57 L HN 0.648 nan 8.230 nan 0.000 0.484 58 R N -0.288 120.174 120.500 -0.063 0.000 2.663 58 R HA 0.547 4.972 4.340 0.143 0.000 0.267 58 R C -1.907 174.340 176.300 -0.089 0.000 1.038 58 R CA -0.524 55.558 56.100 -0.029 0.000 0.886 58 R CB 2.948 33.214 30.300 -0.056 0.000 1.249 58 R HN -0.053 nan 8.270 nan 0.000 0.463 59 I N 4.774 125.268 120.570 -0.127 0.000 2.509 59 I HA 0.572 4.828 4.170 0.143 0.000 0.293 59 I C -1.588 174.429 176.117 -0.166 0.000 1.020 59 I CA -0.999 60.144 61.300 -0.262 0.000 1.088 59 I CB 1.585 39.234 38.000 -0.585 0.000 1.267 59 I HN 0.640 nan 8.210 nan 0.000 0.430 60 L N 4.954 126.109 121.223 -0.113 0.000 2.466 60 L HA 0.641 5.067 4.340 0.143 0.000 0.258 60 L C -1.522 175.333 176.870 -0.026 0.000 0.973 60 L CA -0.779 54.016 54.840 -0.075 0.000 0.826 60 L CB 1.825 43.844 42.059 -0.066 0.000 1.372 60 L HN 0.500 nan 8.230 nan 0.000 0.409 61 N N 1.795 120.477 118.700 -0.030 0.000 2.426 61 N HA 0.236 5.061 4.740 0.143 0.000 0.257 61 N C -0.420 175.069 175.510 -0.036 0.000 1.002 61 N CA -0.363 52.689 53.050 0.003 0.000 0.942 61 N CB 1.029 39.513 38.487 -0.005 0.000 1.112 61 N HN 0.900 nan 8.380 nan 0.000 0.499 62 N N 2.833 121.480 118.700 -0.088 0.000 2.235 62 N HA 0.178 5.004 4.740 0.143 0.000 0.209 62 N C 0.997 176.441 175.510 -0.111 0.000 1.122 62 N CA 0.227 53.194 53.050 -0.138 0.000 0.845 62 N CB 0.162 38.504 38.487 -0.241 0.000 1.004 62 N HN 0.649 nan 8.380 nan 0.000 0.499 63 G N 0.584 109.364 108.800 -0.034 0.000 2.176 63 G HA2 -0.330 3.715 3.960 0.143 0.000 0.253 63 G HA3 -0.330 3.715 3.960 0.143 0.000 0.253 63 G C 0.631 175.712 174.900 0.301 0.000 0.979 63 G CA 0.654 45.793 45.100 0.065 0.000 0.641 63 G HN 0.731 nan 8.290 nan 0.000 0.530 64 H N -1.684 117.560 119.070 0.291 0.000 3.457 64 H HA 0.714 5.356 4.556 0.143 0.000 0.255 64 H C 0.850 176.346 175.328 0.280 0.000 1.082 64 H CA 0.983 57.285 56.048 0.423 0.000 1.189 64 H CB 0.205 30.217 29.762 0.417 0.000 1.511 64 H HN 1.360 nan 8.280 nan 0.000 0.527 65 A N 1.144 123.985 122.820 0.035 0.000 2.506 65 A HA 0.522 4.928 4.320 0.143 0.000 0.305 65 A C -1.931 175.711 177.584 0.095 0.000 1.166 65 A CA -0.688 51.367 52.037 0.031 0.000 0.638 65 A CB 0.613 19.563 19.000 -0.084 0.000 1.336 65 A HN 0.223 nan 8.150 nan 0.000 0.493 66 F N -0.077 119.938 119.950 0.108 0.000 2.520 66 F HA 0.840 5.454 4.527 0.145 0.000 0.322 66 F C -0.650 175.137 175.800 -0.023 0.000 1.103 66 F CA -1.155 56.828 58.000 -0.028 0.000 0.926 66 F CB 1.292 40.228 39.000 -0.106 0.000 1.154 66 F HN 0.293 nan 8.300 nan 0.000 0.453 67 N N 1.836 120.549 118.700 0.021 0.000 2.362 67 N HA 0.539 5.365 4.740 0.143 0.000 0.298 67 N C -1.279 174.120 175.510 -0.184 0.000 1.048 67 N CA -0.702 52.300 53.050 -0.081 0.000 0.858 67 N CB 2.374 40.817 38.487 -0.073 0.000 1.218 67 N HN 0.543 nan 8.380 nan 0.000 0.488 68 V N 1.870 121.516 119.914 -0.447 0.000 2.383 68 V HA 0.291 4.497 4.120 0.143 0.000 0.275 68 V C 0.200 176.050 176.094 -0.407 0.000 1.036 68 V CA -0.507 61.437 62.300 -0.594 0.000 0.889 68 V CB 0.862 32.008 31.823 -1.128 0.000 0.985 68 V HN 0.550 nan 8.190 nan 0.000 0.459 69 E N 3.728 123.740 120.200 -0.314 0.000 2.191 69 E HA 0.624 5.060 4.350 0.143 0.000 0.274 69 E C -1.452 174.971 176.600 -0.295 0.000 0.948 69 E CA -0.454 55.855 56.400 -0.152 0.000 0.802 69 E CB 2.190 31.826 29.700 -0.107 0.000 1.137 69 E HN 0.488 nan 8.360 nan 0.000 0.397 70 F N 0.583 120.517 119.950 -0.026 0.000 2.579 70 F HA 0.177 4.791 4.527 0.145 0.000 0.324 70 F C 0.244 176.061 175.800 0.029 0.000 1.058 70 F CA -1.010 56.995 58.000 0.008 0.000 0.944 70 F CB 1.333 40.330 39.000 -0.006 0.000 1.245 70 F HN 0.306 nan 8.300 nan 0.000 0.477 71 D N 1.524 122.047 120.400 0.205 0.000 2.339 71 D HA 0.098 4.824 4.640 0.143 0.000 0.256 71 D C -0.275 176.137 176.300 0.186 0.000 1.214 71 D CA -0.060 54.033 54.000 0.155 0.000 0.877 71 D CB 0.448 41.314 40.800 0.111 0.000 1.111 71 D HN 0.517 nan 8.370 nan 0.000 0.478 72 D N 1.021 121.548 120.400 0.212 0.000 2.696 72 D HA -0.016 4.710 4.640 0.143 0.000 0.269 72 D C 0.565 177.030 176.300 0.274 0.000 1.319 72 D CA -0.289 53.859 54.000 0.247 0.000 0.826 72 D CB -0.397 40.668 40.800 0.442 0.000 1.086 72 D HN 0.179 nan 8.370 nan 0.000 0.481 73 S N -1.238 114.574 115.700 0.187 0.000 2.575 73 S HA 0.131 4.686 4.470 0.143 0.000 0.215 73 S C 0.649 175.321 174.600 0.120 0.000 0.966 73 S CA -0.123 58.177 58.200 0.167 0.000 0.911 73 S CB 0.176 63.447 63.200 0.119 0.000 0.780 73 S HN 0.261 nan 8.310 nan 0.000 0.514 74 Q N -0.082 119.772 119.800 0.090 0.000 2.565 74 Q HA 0.310 4.735 4.340 0.143 0.000 0.294 74 Q C -1.833 174.176 176.000 0.015 0.000 1.005 74 Q CA -0.907 54.925 55.803 0.049 0.000 0.771 74 Q CB 1.033 29.797 28.738 0.044 0.000 1.486 74 Q HN 0.002 nan 8.270 nan 0.000 0.422 75 D N 1.463 121.857 120.400 -0.010 0.000 2.745 75 D HA 0.040 4.765 4.640 0.143 0.000 0.229 75 D C 0.308 176.608 176.300 0.001 0.000 1.088 75 D CA 0.632 54.613 54.000 -0.031 0.000 1.054 75 D CB 0.230 41.007 40.800 -0.039 0.000 1.132 75 D HN 0.260 nan 8.370 nan 0.000 0.464 76 K N -0.018 120.393 120.400 0.019 0.000 2.202 76 K HA 0.209 4.615 4.320 0.143 0.000 0.201 76 K C 0.603 177.238 176.600 0.059 0.000 1.051 76 K CA 0.354 56.667 56.287 0.043 0.000 0.977 76 K CB 0.668 33.206 32.500 0.063 0.000 0.792 76 K HN 0.104 nan 8.250 nan 0.000 0.469 77 A N 1.806 124.653 122.820 0.046 0.000 2.340 77 A HA 0.487 4.893 4.320 0.143 0.000 0.297 77 A C -0.607 177.067 177.584 0.151 0.000 1.195 77 A CA -0.680 51.416 52.037 0.098 0.000 0.769 77 A CB 0.788 19.705 19.000 -0.139 0.000 1.163 77 A HN 0.014 nan 8.150 nan 0.000 0.472 78 V N 0.536 120.572 119.914 0.203 0.000 3.040 78 V HA 0.904 5.110 4.120 0.143 0.000 0.312 78 V C -1.039 175.101 176.094 0.075 0.000 1.115 78 V CA -1.021 61.356 62.300 0.127 0.000 0.998 78 V CB 1.699 33.529 31.823 0.013 0.000 1.042 78 V HN 0.952 nan 8.190 nan 0.000 0.433 79 L N 2.716 123.924 121.223 -0.024 0.000 2.346 79 L HA 0.834 5.260 4.340 0.143 0.000 0.276 79 L C -0.291 176.490 176.870 -0.148 0.000 1.006 79 L CA 0.078 54.782 54.840 -0.226 0.000 0.817 79 L CB 1.472 43.159 42.059 -0.619 0.000 1.272 79 L HN 0.965 nan 8.230 nan 0.000 0.421 80 K N 2.867 123.171 120.400 -0.160 0.000 2.469 80 K HA 0.879 5.285 4.320 0.143 0.000 0.268 80 K C -0.321 176.196 176.600 -0.139 0.000 1.027 80 K CA -0.639 55.587 56.287 -0.101 0.000 0.893 80 K CB 1.733 34.197 32.500 -0.060 0.000 1.460 80 K HN 0.902 nan 8.250 nan 0.000 0.449 81 G N -0.006 108.735 108.800 -0.098 0.000 2.542 81 G HA2 0.092 4.138 3.960 0.143 0.000 0.235 81 G HA3 0.092 4.138 3.960 0.143 0.000 0.235 81 G C 0.478 175.305 174.900 -0.121 0.000 1.286 81 G CA 0.032 45.081 45.100 -0.084 0.000 0.904 81 G HN 1.335 nan 8.290 nan 0.000 0.577 82 G N -0.549 108.205 108.800 -0.077 0.000 2.596 82 G HA2 -0.045 4.001 3.960 0.143 0.000 0.295 82 G HA3 -0.045 4.001 3.960 0.143 0.000 0.295 82 G C -0.409 174.484 174.900 -0.011 0.000 1.240 82 G CA 1.728 46.792 45.100 -0.061 0.000 0.985 82 G HN 1.614 nan 8.290 nan 0.000 0.555 83 P HA 0.295 nan 4.420 nan 0.000 0.257 83 P C 0.576 177.839 177.300 -0.061 0.000 1.325 83 P CA 0.140 63.232 63.100 -0.014 0.000 0.850 83 P CB -0.031 31.680 31.700 0.018 0.000 1.324 84 L N 0.105 121.260 121.223 -0.114 0.000 2.399 84 L HA 0.385 4.810 4.340 0.143 0.000 0.266 84 L C 0.539 177.418 176.870 0.015 0.000 1.114 84 L CA -0.307 54.472 54.840 -0.100 0.000 0.804 84 L CB 0.632 42.551 42.059 -0.232 0.000 1.146 84 L HN -0.196 nan 8.230 nan 0.000 0.451 85 D N 1.458 121.918 120.400 0.100 0.000 2.308 85 D HA 0.532 5.257 4.640 0.143 0.000 0.242 85 D C 0.236 176.604 176.300 0.112 0.000 1.059 85 D CA 0.472 54.519 54.000 0.079 0.000 0.830 85 D CB 2.110 42.942 40.800 0.054 0.000 1.161 85 D HN 0.742 nan 8.370 nan 0.000 0.494 86 G N 1.871 110.699 108.800 0.047 0.000 2.685 86 G HA2 -0.158 3.888 3.960 0.143 0.000 0.387 86 G HA3 -0.158 3.888 3.960 0.143 0.000 0.387 86 G C -0.567 174.355 174.900 0.036 0.000 1.324 86 G CA -0.838 44.254 45.100 -0.014 0.000 0.878 86 G HN 0.432 nan 8.290 nan 0.000 0.527 87 T N 0.745 115.246 114.554 -0.087 0.000 2.797 87 T HA 0.625 5.061 4.350 0.143 0.000 0.279 87 T C -1.086 173.502 174.700 -0.187 0.000 0.991 87 T CA -0.030 62.036 62.100 -0.057 0.000 0.979 87 T CB 1.220 70.024 68.868 -0.106 0.000 0.943 87 T HN 0.498 nan 8.240 nan 0.000 0.444 88 Y N 1.830 122.025 120.300 -0.174 0.000 2.341 88 Y HA 0.472 5.110 4.550 0.148 0.000 0.338 88 Y C 0.800 176.587 175.900 -0.188 0.000 0.965 88 Y CA -1.003 56.985 58.100 -0.187 0.000 1.108 88 Y CB 1.248 39.625 38.460 -0.138 0.000 1.180 88 Y HN 0.340 nan 8.280 nan 0.000 0.458 89 R N 2.634 122.931 120.500 -0.338 0.000 2.349 89 R HA 0.375 4.801 4.340 0.143 0.000 0.299 89 R C -0.969 175.226 176.300 -0.174 0.000 1.027 89 R CA -1.156 54.740 56.100 -0.340 0.000 0.958 89 R CB 1.231 31.091 30.300 -0.734 0.000 1.047 89 R HN 0.545 nan 8.270 nan 0.000 0.468 90 L N 4.262 125.440 121.223 -0.076 0.000 2.410 90 L HA 0.095 4.521 4.340 0.143 0.000 0.273 90 L C 0.554 177.354 176.870 -0.117 0.000 1.144 90 L CA 0.819 55.461 54.840 -0.330 0.000 0.863 90 L CB 0.540 42.250 42.059 -0.581 0.000 1.140 90 L HN 0.796 nan 8.230 nan 0.000 0.463 91 I N 2.550 123.126 120.570 0.010 0.000 3.300 91 I HA 0.183 4.439 4.170 0.143 0.000 0.279 91 I C -0.262 175.950 176.117 0.159 0.000 1.172 91 I CA 0.043 61.449 61.300 0.177 0.000 1.431 91 I CB 0.290 38.447 38.000 0.262 0.000 1.240 91 I HN 0.883 nan 8.210 nan 0.000 0.453 92 Q N 0.388 120.246 119.800 0.096 0.000 2.522 92 Q HA 0.412 4.838 4.340 0.143 0.000 0.285 92 Q C -1.198 174.895 176.000 0.155 0.000 0.982 92 Q CA -0.809 55.083 55.803 0.148 0.000 0.805 92 Q CB 1.417 30.182 28.738 0.045 0.000 1.457 92 Q HN 0.180 nan 8.270 nan 0.000 0.394 93 F N -1.264 118.769 119.950 0.138 0.000 2.593 93 F HA 0.922 5.535 4.527 0.142 0.000 0.320 93 F C -0.643 175.109 175.800 -0.081 0.000 1.060 93 F CA -0.652 57.316 58.000 -0.054 0.000 0.940 93 F CB 1.903 40.826 39.000 -0.129 0.000 1.268 93 F HN 0.864 nan 8.300 nan 0.000 0.475 94 H N -0.801 118.318 119.070 0.083 0.000 2.960 94 H HA 0.609 5.250 4.556 0.142 0.000 0.323 94 H C -2.297 172.842 175.328 -0.315 0.000 1.326 94 H CA -1.171 54.777 56.048 -0.166 0.000 1.124 94 H CB 1.652 31.331 29.762 -0.138 0.000 1.853 94 H HN 0.670 nan 8.280 nan 0.000 0.536 95 F N -0.154 119.703 119.950 -0.155 0.000 2.611 95 F HA 0.476 5.090 4.527 0.144 0.000 0.324 95 F C 0.191 175.980 175.800 -0.018 0.000 1.061 95 F CA -0.685 57.320 58.000 0.009 0.000 0.954 95 F CB 1.884 40.966 39.000 0.137 0.000 1.301 95 F HN 0.405 nan 8.300 nan 0.000 0.482 96 H N 0.062 119.438 119.070 0.510 0.000 2.538 96 H HA 0.386 5.029 4.556 0.145 0.000 0.353 96 H C -1.422 174.219 175.328 0.521 0.000 1.109 96 H CA -0.867 55.371 56.048 0.317 0.000 1.192 96 H CB 2.098 32.017 29.762 0.262 0.000 1.555 96 H HN 0.805 nan 8.280 nan 0.000 0.518 97 W N 1.228 122.775 121.300 0.412 0.000 3.018 97 W HA 0.671 5.416 4.660 0.142 0.000 0.352 97 W C -0.836 175.903 176.519 0.367 0.000 1.230 97 W CA -1.351 56.206 57.345 0.354 0.000 1.162 97 W CB 0.473 30.165 29.460 0.386 0.000 1.483 97 W HN 0.702 nan 8.180 nan 0.000 0.584 98 G N -0.247 108.866 108.800 0.522 0.000 2.667 98 G HA2 0.428 4.474 3.960 0.143 0.000 0.310 98 G HA3 0.428 4.474 3.960 0.143 0.000 0.310 98 G C 0.262 175.408 174.900 0.410 0.000 1.259 98 G CA -0.417 44.937 45.100 0.424 0.000 1.019 98 G HN 0.956 nan 8.290 nan 0.000 0.496 99 S N -1.378 114.514 115.700 0.321 0.000 2.496 99 S HA 0.243 4.799 4.470 0.143 0.000 0.224 99 S C 0.689 175.401 174.600 0.186 0.000 0.996 99 S CA 0.181 58.528 58.200 0.246 0.000 0.927 99 S CB -0.387 62.934 63.200 0.203 0.000 0.774 99 S HN 0.330 nan 8.310 nan 0.000 0.524 100 L N 0.401 121.727 121.223 0.172 0.000 2.327 100 L HA 0.519 4.945 4.340 0.143 0.000 0.258 100 L C -0.043 176.885 176.870 0.097 0.000 1.024 100 L CA -0.972 53.935 54.840 0.113 0.000 0.825 100 L CB 1.257 43.370 42.059 0.090 0.000 1.386 100 L HN -0.209 nan 8.230 nan 0.000 0.417 101 D N 0.896 121.331 120.400 0.059 0.000 2.310 101 D HA -0.059 4.667 4.640 0.143 0.000 0.212 101 D C 1.634 177.944 176.300 0.016 0.000 0.965 101 D CA 1.126 55.151 54.000 0.041 0.000 0.879 101 D CB 0.070 40.882 40.800 0.021 0.000 0.921 101 D HN 0.801 nan 8.370 nan 0.000 0.510 102 G N 0.020 108.822 108.800 0.003 0.000 3.181 102 G HA2 0.048 4.093 3.960 0.143 0.000 0.219 102 G HA3 0.048 4.093 3.960 0.143 0.000 0.219 102 G C 0.369 175.219 174.900 -0.082 0.000 1.182 102 G CA -0.150 44.923 45.100 -0.044 0.000 0.791 102 G HN 0.328 nan 8.290 nan 0.000 0.537 103 Q N -3.204 116.555 119.800 -0.068 0.000 2.534 103 Q HA 0.606 5.031 4.340 0.143 0.000 0.290 103 Q C 0.070 175.951 176.000 -0.199 0.000 0.991 103 Q CA -0.534 55.137 55.803 -0.220 0.000 0.783 103 Q CB 1.493 30.128 28.738 -0.171 0.000 1.470 103 Q HN 0.376 nan 8.270 nan 0.000 0.406 104 G N 0.512 108.971 108.800 -0.568 0.000 3.302 104 G HA2 -0.155 3.891 3.960 0.143 0.000 0.216 104 G HA3 -0.155 3.891 3.960 0.143 0.000 0.216 104 G C 0.036 174.824 174.900 -0.187 0.000 1.008 104 G CA 0.082 45.000 45.100 -0.303 0.000 0.852 104 G HN 1.108 nan 8.290 nan 0.000 0.485 105 S N 0.486 116.116 115.700 -0.117 0.000 2.592 105 S HA 0.589 5.145 4.470 0.143 0.000 0.271 105 S C 0.833 175.444 174.600 0.019 0.000 1.326 105 S CA 0.539 58.830 58.200 0.151 0.000 1.024 105 S CB 2.129 65.585 63.200 0.427 0.000 0.921 105 S HN 0.350 nan 8.310 nan 0.000 0.527 106 E N 0.800 121.104 120.200 0.174 0.000 2.057 106 E HA 0.016 4.452 4.350 0.143 0.000 0.190 106 E C -0.115 176.476 176.600 -0.015 0.000 0.969 106 E CA 0.525 56.974 56.400 0.081 0.000 0.812 106 E CB -0.201 29.502 29.700 0.005 0.000 0.777 106 E HN 0.775 nan 8.360 nan 0.000 0.455 107 H N 0.692 119.868 119.070 0.176 0.000 2.690 107 H HA 0.108 4.745 4.556 0.135 0.000 0.365 107 H C 0.157 175.635 175.328 0.250 0.000 1.142 107 H CA 0.531 56.694 56.048 0.192 0.000 1.417 107 H CB 0.830 30.743 29.762 0.252 0.000 1.446 107 H HN 0.036 nan 8.280 nan 0.000 0.599 108 T N -1.079 113.591 114.554 0.195 0.000 2.916 108 T HA 0.636 5.072 4.350 0.143 0.000 0.292 108 T C -0.877 173.795 174.700 -0.047 0.000 1.055 108 T CA -1.014 61.099 62.100 0.021 0.000 1.009 108 T CB 1.269 70.098 68.868 -0.065 0.000 1.118 108 T HN 0.282 nan 8.240 nan 0.000 0.497 109 V N 2.264 122.097 119.914 -0.136 0.000 2.409 109 V HA 0.350 4.556 4.120 0.143 0.000 0.290 109 V C -0.633 175.374 176.094 -0.147 0.000 1.017 109 V CA -0.742 61.449 62.300 -0.181 0.000 0.841 109 V CB 0.917 32.666 31.823 -0.124 0.000 1.003 109 V HN 1.118 nan 8.190 nan 0.000 0.426 110 D N 5.153 125.464 120.400 -0.147 0.000 2.697 110 D HA -0.184 4.542 4.640 0.143 0.000 0.235 110 D C 1.068 177.316 176.300 -0.087 0.000 1.167 110 D CA 0.942 54.888 54.000 -0.090 0.000 0.656 110 D CB -0.405 40.365 40.800 -0.049 0.000 1.025 110 D HN 0.864 nan 8.370 nan 0.000 0.419 111 K N -2.828 117.512 120.400 -0.100 0.000 3.495 111 K HA -0.267 4.138 4.320 0.143 0.000 0.315 111 K C 0.596 177.115 176.600 -0.134 0.000 1.301 111 K CA 1.147 57.375 56.287 -0.098 0.000 0.985 111 K CB -1.055 31.402 32.500 -0.071 0.000 1.244 111 K HN 0.499 nan 8.250 nan 0.000 0.433 112 K N 2.439 122.734 120.400 -0.175 0.000 2.322 112 K HA 0.138 4.544 4.320 0.143 0.000 0.283 112 K C -0.240 176.157 176.600 -0.338 0.000 1.042 112 K CA 0.088 56.212 56.287 -0.273 0.000 0.958 112 K CB 0.558 32.847 32.500 -0.351 0.000 0.984 112 K HN 0.016 nan 8.250 nan 0.000 0.473 113 K N 3.100 123.294 120.400 -0.342 0.000 2.130 113 K HA 0.212 4.618 4.320 0.143 0.000 0.268 113 K C -0.789 175.557 176.600 -0.424 0.000 0.983 113 K CA -0.556 55.544 56.287 -0.310 0.000 0.893 113 K CB 0.862 33.185 32.500 -0.296 0.000 1.066 113 K HN 0.373 nan 8.250 nan 0.000 0.450 114 Y N -0.371 119.834 120.300 -0.157 0.000 2.596 114 Y HA 0.253 4.887 4.550 0.140 0.000 0.326 114 Y C 1.234 177.133 175.900 -0.001 0.000 1.167 114 Y CA -0.345 57.717 58.100 -0.064 0.000 1.246 114 Y CB 1.338 39.804 38.460 0.010 0.000 1.347 114 Y HN 0.727 nan 8.280 nan 0.000 0.515 115 A N 0.755 123.712 122.820 0.228 0.000 2.015 115 A HA 0.396 4.801 4.320 0.143 0.000 0.219 115 A C 0.718 178.456 177.584 0.257 0.000 1.163 115 A CA 1.584 53.723 52.037 0.170 0.000 0.646 115 A CB -0.499 18.581 19.000 0.134 0.000 0.806 115 A HN 0.747 nan 8.150 nan 0.000 0.448 116 A N -1.673 121.351 122.820 0.341 0.000 2.564 116 A HA 0.659 5.065 4.320 0.143 0.000 0.291 116 A C -1.064 176.796 177.584 0.460 0.000 1.102 116 A CA -0.261 52.047 52.037 0.451 0.000 0.660 116 A CB 0.716 20.030 19.000 0.524 0.000 1.283 116 A HN 0.208 nan 8.150 nan 0.000 0.430 117 E N 0.088 120.569 120.200 0.469 0.000 2.278 117 E HA 0.505 4.941 4.350 0.143 0.000 0.272 117 E C -2.006 174.688 176.600 0.157 0.000 0.890 117 E CA -0.655 55.922 56.400 0.296 0.000 0.770 117 E CB 1.739 31.587 29.700 0.247 0.000 1.212 117 E HN 0.731 nan 8.360 nan 0.000 0.415 118 L N 4.703 125.949 121.223 0.039 0.000 2.289 118 L HA 0.407 4.832 4.340 0.143 0.000 0.285 118 L C -1.434 175.349 176.870 -0.144 0.000 1.049 118 L CA -0.062 54.600 54.840 -0.296 0.000 0.804 118 L CB 0.902 42.783 42.059 -0.297 0.000 1.195 118 L HN 0.628 nan 8.230 nan 0.000 0.428 119 H N 5.524 124.437 119.070 -0.262 0.000 2.587 119 H HA 0.461 5.105 4.556 0.146 0.000 0.325 119 H C -1.042 174.164 175.328 -0.204 0.000 1.012 119 H CA -0.876 55.083 56.048 -0.149 0.000 1.213 119 H CB 1.382 31.048 29.762 -0.159 0.000 1.431 119 H HN 0.496 nan 8.280 nan 0.000 0.492 120 L N 4.590 125.848 121.223 0.058 0.000 2.257 120 L HA 0.275 4.700 4.340 0.143 0.000 0.290 120 L C -0.423 176.441 176.870 -0.010 0.000 1.044 120 L CA -0.642 54.212 54.840 0.024 0.000 0.810 120 L CB 1.200 43.316 42.059 0.095 0.000 1.193 120 L HN 0.353 nan 8.230 nan 0.000 0.425 121 V N 2.962 122.829 119.914 -0.078 0.000 2.394 121 V HA 0.417 4.622 4.120 0.143 0.000 0.282 121 V C -0.564 175.498 176.094 -0.054 0.000 1.031 121 V CA -0.609 61.717 62.300 0.043 0.000 0.881 121 V CB 1.099 33.038 31.823 0.192 0.000 0.982 121 V HN 0.656 nan 8.190 nan 0.000 0.451 122 H N 3.296 122.470 119.070 0.173 0.000 2.768 122 H HA 0.646 5.289 4.556 0.144 0.000 0.371 122 H C -0.864 174.698 175.328 0.390 0.000 1.151 122 H CA -0.636 55.531 56.048 0.199 0.000 1.165 122 H CB 1.705 31.536 29.762 0.115 0.000 1.722 122 H HN 0.777 nan 8.280 nan 0.000 0.543 123 W N 1.131 122.668 121.300 0.394 0.000 2.761 123 W HA 0.446 5.190 4.660 0.140 0.000 0.340 123 W C -0.781 175.742 176.519 0.006 0.000 1.072 123 W CA -0.903 56.605 57.345 0.271 0.000 1.215 123 W CB 1.018 30.640 29.460 0.270 0.000 1.420 123 W HN 0.451 nan 8.180 nan 0.000 0.519 124 N N 2.819 121.509 118.700 -0.017 0.000 2.431 124 N HA 0.033 4.859 4.740 0.143 0.000 0.265 124 N C 0.451 175.852 175.510 -0.182 0.000 1.184 124 N CA 0.487 53.150 53.050 -0.646 0.000 0.943 124 N CB 0.948 39.100 38.487 -0.558 0.000 1.080 124 N HN 0.525 nan 8.380 nan 0.000 0.477 128 Y N 1.572 121.928 120.300 0.092 0.000 2.482 128 Y HA 0.357 4.990 4.550 0.139 0.000 0.270 128 Y C 1.847 177.796 175.900 0.082 0.000 1.152 128 Y CA 0.792 58.934 58.100 0.070 0.000 1.292 128 Y CB 0.937 39.414 38.460 0.029 0.000 1.070 128 Y HN 0.494 nan 8.280 nan 0.000 0.528 129 G N 0.414 109.411 108.800 0.328 0.000 2.363 129 G HA2 -0.315 3.730 3.960 0.143 0.000 0.238 129 G HA3 -0.315 3.730 3.960 0.143 0.000 0.238 129 G C -0.128 174.803 174.900 0.053 0.000 1.062 129 G CA 0.491 45.735 45.100 0.239 0.000 0.629 129 G HN 0.526 nan 8.290 nan 0.000 0.514 130 D N -2.104 118.111 120.400 -0.308 0.000 2.622 130 D HA 0.547 5.272 4.640 0.143 0.000 0.255 130 D C 0.501 176.219 176.300 -0.971 0.000 1.246 130 D CA -0.287 53.212 54.000 -0.836 0.000 0.795 130 D CB -0.018 40.567 40.800 -0.359 0.000 1.369 130 D HN 0.292 nan 8.370 nan 0.000 0.425 131 F N 1.035 120.208 119.950 -1.296 0.000 2.134 131 F HA 0.103 4.716 4.527 0.143 0.000 0.299 131 F C 2.101 177.667 175.800 -0.390 0.000 1.097 131 F CA 2.243 59.708 58.000 -0.892 0.000 1.264 131 F CB -0.327 38.256 39.000 -0.695 0.000 1.001 131 F HN 0.514 nan 8.300 nan 0.000 0.479 132 G N 0.544 109.210 108.800 -0.223 0.000 2.432 132 G HA2 -0.226 3.819 3.960 0.143 0.000 0.219 132 G HA3 -0.226 3.819 3.960 0.143 0.000 0.219 132 G C 1.742 176.494 174.900 -0.247 0.000 1.135 132 G CA 0.681 45.666 45.100 -0.191 0.000 0.767 132 G HN 0.216 nan 8.290 nan 0.000 0.550 133 K N 0.719 120.981 120.400 -0.230 0.000 2.116 133 K HA 0.179 4.585 4.320 0.143 0.000 0.203 133 K C 2.905 179.325 176.600 -0.299 0.000 1.052 133 K CA 0.925 57.092 56.287 -0.199 0.000 0.952 133 K CB -0.571 31.871 32.500 -0.096 0.000 0.729 133 K HN 0.239 nan 8.250 nan 0.000 0.446 134 A N 1.771 124.428 122.820 -0.271 0.000 1.908 134 A HA -0.150 4.256 4.320 0.143 0.000 0.218 134 A C 2.307 179.683 177.584 -0.346 0.000 1.181 134 A CA 2.101 53.997 52.037 -0.234 0.000 0.627 134 A CB -0.914 18.087 19.000 0.001 0.000 0.818 134 A HN 0.171 nan 8.150 nan 0.000 0.445 135 V N -2.577 117.063 119.914 -0.456 0.000 3.078 135 V HA -0.191 4.015 4.120 0.143 0.000 0.265 135 V C 1.597 177.536 176.094 -0.259 0.000 1.122 135 V CA 2.016 64.086 62.300 -0.384 0.000 1.141 135 V CB -1.086 30.456 31.823 -0.468 0.000 0.735 135 V HN 0.640 nan 8.190 nan 0.000 0.498 136 Q N 0.121 119.756 119.800 -0.275 0.000 2.403 136 Q HA 0.208 4.633 4.340 0.143 0.000 0.203 136 Q C 0.107 175.959 176.000 -0.246 0.000 0.932 136 Q CA 0.144 55.816 55.803 -0.218 0.000 0.945 136 Q CB 0.243 28.861 28.738 -0.199 0.000 1.045 136 Q HN 0.669 nan 8.270 nan 0.000 0.511 137 Q N 0.112 119.721 119.800 -0.319 0.000 2.345 137 Q HA 0.217 4.642 4.340 0.143 0.000 0.268 137 Q C -1.993 173.926 176.000 -0.135 0.000 1.054 137 Q CA -2.155 53.459 55.803 -0.316 0.000 0.835 137 Q CB 1.427 29.735 28.738 -0.716 0.000 1.339 137 Q HN -0.094 nan 8.270 nan 0.000 0.447 138 P HA -0.104 nan 4.420 nan 0.000 0.223 138 P C 0.120 177.450 177.300 0.050 0.000 1.151 138 P CA 1.174 64.277 63.100 0.005 0.000 0.787 138 P CB 0.329 32.043 31.700 0.022 0.000 0.788 139 D N -1.388 119.078 120.400 0.109 0.000 2.670 139 D HA 0.172 4.898 4.640 0.143 0.000 0.255 139 D C 1.466 177.959 176.300 0.321 0.000 1.286 139 D CA -0.539 53.580 54.000 0.199 0.000 0.830 139 D CB -0.813 40.123 40.800 0.227 0.000 1.065 139 D HN 0.030 nan 8.370 nan 0.000 0.486 140 G N 0.094 109.012 108.800 0.198 0.000 2.453 140 G HA2 0.159 4.205 3.960 0.143 0.000 0.215 140 G HA3 0.159 4.205 3.960 0.143 0.000 0.215 140 G C 0.603 175.692 174.900 0.314 0.000 1.147 140 G CA 0.112 45.345 45.100 0.222 0.000 0.802 140 G HN 0.269 nan 8.290 nan 0.000 0.535 141 L N 0.268 121.638 121.223 0.245 0.000 2.333 141 L HA 0.741 5.167 4.340 0.143 0.000 0.269 141 L C -0.564 176.370 176.870 0.107 0.000 1.010 141 L CA -1.073 53.921 54.840 0.257 0.000 0.818 141 L CB 2.334 44.439 42.059 0.076 0.000 1.306 141 L HN 0.060 nan 8.230 nan 0.000 0.430 142 A N 2.326 125.153 122.820 0.012 0.000 2.335 142 A HA 0.735 5.141 4.320 0.143 0.000 0.304 142 A C -1.012 176.429 177.584 -0.239 0.000 1.118 142 A CA -0.445 51.371 52.037 -0.367 0.000 0.757 142 A CB 1.536 20.045 19.000 -0.818 0.000 1.188 142 A HN 0.357 nan 8.150 nan 0.000 0.460 143 V N 3.424 123.040 119.914 -0.496 0.000 2.448 143 V HA 0.377 4.582 4.120 0.143 0.000 0.295 143 V C -0.520 175.394 176.094 -0.300 0.000 1.025 143 V CA -0.571 61.453 62.300 -0.460 0.000 0.859 143 V CB 1.383 32.552 31.823 -1.090 0.000 0.988 143 V HN 0.816 nan 8.190 nan 0.000 0.431 144 L N 4.755 125.953 121.223 -0.042 0.000 2.276 144 L HA 0.797 5.223 4.340 0.143 0.000 0.286 144 L C 0.572 177.518 176.870 0.127 0.000 1.061 144 L CA 0.451 55.298 54.840 0.011 0.000 0.807 144 L CB 0.995 43.083 42.059 0.048 0.000 1.177 144 L HN 0.738 nan 8.230 nan 0.000 0.429 145 G N 6.155 115.056 108.800 0.168 0.000 2.416 145 G HA2 0.658 4.704 3.960 0.143 0.000 0.324 145 G HA3 0.658 4.704 3.960 0.143 0.000 0.324 145 G C -1.094 173.755 174.900 -0.086 0.000 1.194 145 G CA -0.394 44.834 45.100 0.212 0.000 0.922 145 G HN 0.563 nan 8.290 nan 0.000 0.467 146 I N 1.692 122.189 120.570 -0.122 0.000 2.499 146 I HA 0.320 4.575 4.170 0.143 0.000 0.288 146 I C -0.818 175.198 176.117 -0.169 0.000 1.048 146 I CA -0.663 60.540 61.300 -0.162 0.000 1.062 146 I CB 2.051 40.027 38.000 -0.039 0.000 1.238 146 I HN 0.256 nan 8.210 nan 0.000 0.426 147 F N 6.014 125.940 119.950 -0.041 0.000 2.389 147 F HA 0.366 4.975 4.527 0.137 0.000 0.337 147 F C -0.026 175.723 175.800 -0.084 0.000 1.112 147 F CA -0.407 57.493 58.000 -0.166 0.000 1.192 147 F CB 0.569 39.114 39.000 -0.757 0.000 1.185 147 F HN 0.155 nan 8.300 nan 0.000 0.552 148 L N 3.553 124.933 121.223 0.261 0.000 2.305 148 L HA 0.404 4.830 4.340 0.143 0.000 0.284 148 L C -0.157 176.870 176.870 0.261 0.000 1.013 148 L CA -0.607 54.369 54.840 0.226 0.000 0.819 148 L CB 1.425 43.634 42.059 0.251 0.000 1.227 148 L HN 0.593 nan 8.230 nan 0.000 0.417 149 K N 2.168 122.700 120.400 0.220 0.000 2.185 149 K HA 0.798 5.204 4.320 0.143 0.000 0.240 149 K C -1.061 175.607 176.600 0.113 0.000 0.983 149 K CA -0.915 55.509 56.287 0.229 0.000 0.873 149 K CB 1.821 34.478 32.500 0.262 0.000 1.118 149 K HN 0.170 nan 8.250 nan 0.000 0.441 150 V N 1.350 121.310 119.914 0.077 0.000 2.432 150 V HA 0.508 4.714 4.120 0.143 0.000 0.275 150 V C 0.484 176.593 176.094 0.026 0.000 1.043 150 V CA 0.523 62.840 62.300 0.027 0.000 0.925 150 V CB 0.452 32.280 31.823 0.008 0.000 0.985 150 V HN 1.117 nan 8.190 nan 0.000 0.466 151 G N 3.476 112.285 108.800 0.015 0.000 3.074 151 G HA2 0.199 4.244 3.960 0.143 0.000 0.127 151 G HA3 0.199 4.244 3.960 0.143 0.000 0.127 151 G C -0.248 174.656 174.900 0.006 0.000 1.216 151 G CA -0.115 44.994 45.100 0.014 0.000 1.390 151 G HN 0.541 nan 8.290 nan 0.000 0.676 152 S N 0.970 116.677 115.700 0.012 0.000 2.585 152 S HA 0.591 5.146 4.470 0.143 0.000 0.273 152 S C 0.726 175.330 174.600 0.006 0.000 1.339 152 S CA 0.198 58.403 58.200 0.008 0.000 1.028 152 S CB 1.249 64.457 63.200 0.013 0.000 0.906 152 S HN 1.187 nan 8.310 nan 0.000 0.528 153 A N 1.929 124.750 122.820 0.002 0.000 2.466 153 A HA 0.337 4.743 4.320 0.143 0.000 0.238 153 A C 0.222 177.818 177.584 0.020 0.000 1.074 153 A CA -0.023 52.015 52.037 0.002 0.000 0.774 153 A CB -0.009 18.991 19.000 0.001 0.000 1.015 153 A HN 0.607 nan 8.150 nan 0.000 0.498 154 K N 2.494 122.912 120.400 0.031 0.000 2.334 154 K HA 0.462 4.867 4.320 0.143 0.000 0.265 154 K C -2.273 174.371 176.600 0.074 0.000 1.039 154 K CA -2.061 54.261 56.287 0.058 0.000 0.920 154 K CB 1.176 33.725 32.500 0.082 0.000 1.160 154 K HN 0.292 nan 8.250 nan 0.000 0.451 155 P HA -0.082 nan 4.420 nan 0.000 0.216 155 P C 0.853 178.219 177.300 0.110 0.000 1.150 155 P CA 0.978 64.121 63.100 0.071 0.000 0.837 155 P CB 0.297 32.026 31.700 0.049 0.000 0.786 156 G N -0.694 108.178 108.800 0.119 0.000 2.679 156 G HA2 -0.155 3.891 3.960 0.143 0.000 0.212 156 G HA3 -0.155 3.891 3.960 0.143 0.000 0.212 156 G C 1.237 176.339 174.900 0.337 0.000 1.137 156 G CA 0.094 45.292 45.100 0.164 0.000 0.787 156 G HN 0.241 nan 8.290 nan 0.000 0.534 157 L N -0.336 121.062 121.223 0.290 0.000 2.529 157 L HA 0.303 4.729 4.340 0.143 0.000 0.223 157 L C 2.456 179.498 176.870 0.287 0.000 1.113 157 L CA 0.875 55.923 54.840 0.347 0.000 0.861 157 L CB 0.156 42.362 42.059 0.244 0.000 1.012 157 L HN 0.168 nan 8.230 nan 0.000 0.461 158 Q N 0.457 120.389 119.800 0.220 0.000 2.124 158 Q HA -0.262 4.164 4.340 0.143 0.000 0.202 158 Q C 2.206 178.321 176.000 0.192 0.000 0.977 158 Q CA 1.947 57.843 55.803 0.156 0.000 0.850 158 Q CB -0.212 28.590 28.738 0.107 0.000 0.901 158 Q HN 0.534 nan 8.270 nan 0.000 0.429 159 K N -0.951 119.629 120.400 0.300 0.000 2.103 159 K HA -0.128 4.278 4.320 0.143 0.000 0.207 159 K C 1.693 178.520 176.600 0.378 0.000 1.048 159 K CA 1.460 57.961 56.287 0.357 0.000 0.930 159 K CB 0.005 32.784 32.500 0.465 0.000 0.716 159 K HN 0.152 nan 8.250 nan 0.000 0.444 160 V N 0.584 120.682 119.914 0.308 0.000 2.307 160 V HA -0.204 4.002 4.120 0.143 0.000 0.245 160 V C 2.318 178.348 176.094 -0.106 0.000 1.045 160 V CA 1.408 63.711 62.300 0.004 0.000 1.024 160 V CB -0.127 31.738 31.823 0.070 0.000 0.651 160 V HN 0.151 nan 8.190 nan 0.000 0.449 161 V N 0.285 120.205 119.914 0.010 0.000 2.332 161 V HA -0.269 3.936 4.120 0.143 0.000 0.248 161 V C 2.249 178.297 176.094 -0.076 0.000 1.055 161 V CA 2.201 64.479 62.300 -0.036 0.000 1.038 161 V CB -0.701 31.125 31.823 0.004 0.000 0.651 161 V HN 0.548 nan 8.190 nan 0.000 0.450 162 D N -0.063 120.329 120.400 -0.013 0.000 2.219 162 D HA -0.090 4.635 4.640 0.143 0.000 0.205 162 D C 1.879 178.152 176.300 -0.044 0.000 0.970 162 D CA 1.066 55.060 54.000 -0.010 0.000 0.851 162 D CB 0.005 40.830 40.800 0.042 0.000 0.943 162 D HN 0.415 nan 8.370 nan 0.000 0.488 163 V N 0.514 120.375 119.914 -0.088 0.000 3.506 163 V HA -0.003 4.203 4.120 0.143 0.000 0.263 163 V C 2.411 178.363 176.094 -0.236 0.000 1.203 163 V CA 0.272 62.493 62.300 -0.132 0.000 1.133 163 V CB -0.246 31.485 31.823 -0.154 0.000 0.802 163 V HN 0.161 nan 8.190 nan 0.000 0.459 164 L N -0.153 120.885 121.223 -0.309 0.000 2.127 164 L HA -0.180 4.245 4.340 0.143 0.000 0.211 164 L C 2.368 179.097 176.870 -0.236 0.000 1.089 164 L CA 1.451 56.061 54.840 -0.383 0.000 0.757 164 L CB -0.711 41.080 42.059 -0.447 0.000 0.899 164 L HN 0.311 nan 8.230 nan 0.000 0.434 165 D N -0.064 120.240 120.400 -0.160 0.000 2.203 165 D HA -0.187 4.539 4.640 0.143 0.000 0.199 165 D C 2.287 178.527 176.300 -0.099 0.000 0.997 165 D CA 1.883 55.818 54.000 -0.107 0.000 0.863 165 D CB 0.036 40.791 40.800 -0.074 0.000 0.928 165 D HN 0.397 nan 8.370 nan 0.000 0.458 166 S N -0.028 115.606 115.700 -0.110 0.000 2.558 166 S HA -0.017 4.539 4.470 0.143 0.000 0.217 166 S C 1.372 175.912 174.600 -0.100 0.000 0.975 166 S CA -0.219 57.928 58.200 -0.088 0.000 0.912 166 S CB -0.366 62.791 63.200 -0.070 0.000 0.776 166 S HN 0.411 nan 8.310 nan 0.000 0.526 167 I N -2.368 118.120 120.570 -0.137 0.000 3.083 167 I HA 0.517 4.773 4.170 0.143 0.000 0.336 167 I C 0.945 176.996 176.117 -0.111 0.000 1.497 167 I CA -0.759 60.465 61.300 -0.126 0.000 0.936 167 I CB 0.462 38.361 38.000 -0.169 0.000 1.671 167 I HN -0.060 nan 8.210 nan 0.000 0.535 168 K N 1.661 122.008 120.400 -0.088 0.000 2.103 168 K HA -0.053 4.352 4.320 0.143 0.000 0.207 168 K C 0.731 177.309 176.600 -0.038 0.000 1.048 168 K CA 1.851 58.097 56.287 -0.067 0.000 0.930 168 K CB 0.115 32.583 32.500 -0.052 0.000 0.716 168 K HN 0.717 nan 8.250 nan 0.000 0.444 169 T N -1.900 112.635 114.554 -0.031 0.000 2.932 169 T HA 0.191 4.627 4.350 0.143 0.000 0.289 169 T C -0.534 174.158 174.700 -0.014 0.000 1.039 169 T CA -1.102 60.991 62.100 -0.013 0.000 1.024 169 T CB 1.785 70.646 68.868 -0.011 0.000 1.090 169 T HN 0.084 nan 8.240 nan 0.000 0.496 170 E N 0.120 120.318 120.200 -0.004 0.000 2.558 170 E HA 0.247 4.682 4.350 0.143 0.000 0.255 170 E C 1.340 177.922 176.600 -0.030 0.000 0.968 170 E CA 1.515 57.905 56.400 -0.016 0.000 0.939 170 E CB -0.260 29.424 29.700 -0.026 0.000 0.921 170 E HN 1.173 nan 8.360 nan 0.000 0.477 171 G N 4.326 113.106 108.800 -0.034 0.000 2.217 171 G HA2 -0.216 3.830 3.960 0.143 0.000 0.246 171 G HA3 -0.216 3.830 3.960 0.143 0.000 0.246 171 G C 0.088 174.967 174.900 -0.034 0.000 0.990 171 G CA 0.149 45.229 45.100 -0.033 0.000 0.627 171 G HN 0.489 nan 8.290 nan 0.000 0.522 172 K N 1.334 121.711 120.400 -0.038 0.000 2.237 172 K HA 0.573 4.979 4.320 0.143 0.000 0.270 172 K C 0.492 177.060 176.600 -0.055 0.000 1.015 172 K CA 0.641 56.902 56.287 -0.044 0.000 0.949 172 K CB 1.499 33.969 32.500 -0.051 0.000 0.976 172 K HN 0.828 nan 8.250 nan 0.000 0.472 173 S N -0.395 115.273 115.700 -0.054 0.000 2.595 173 S HA 0.838 5.393 4.470 0.143 0.000 0.281 173 S C -1.210 173.356 174.600 -0.056 0.000 1.117 173 S CA -0.933 57.230 58.200 -0.062 0.000 0.873 173 S CB 2.194 65.364 63.200 -0.050 0.000 1.108 173 S HN 0.629 nan 8.310 nan 0.000 0.477 174 A N 1.210 123.993 122.820 -0.061 0.000 2.498 174 A HA 0.702 5.108 4.320 0.143 0.000 0.298 174 A C -1.115 176.474 177.584 0.010 0.000 1.075 174 A CA -0.843 51.176 52.037 -0.030 0.000 0.714 174 A CB 0.919 19.896 19.000 -0.039 0.000 1.299 174 A HN 0.834 nan 8.150 nan 0.000 0.407 175 D N 0.384 120.803 120.400 0.030 0.000 2.488 175 D HA 0.253 4.979 4.640 0.143 0.000 0.238 175 D C -1.200 175.193 176.300 0.155 0.000 1.138 175 D CA 1.453 55.486 54.000 0.055 0.000 0.873 175 D CB 0.599 41.414 40.800 0.026 0.000 1.183 175 D HN 0.340 nan 8.370 nan 0.000 0.458 176 F N 1.907 121.805 119.950 -0.087 0.000 2.971 176 F HA 0.087 4.700 4.527 0.142 0.000 0.373 176 F C -0.299 175.456 175.800 -0.074 0.000 1.288 176 F CA -0.547 57.400 58.000 -0.089 0.000 1.204 176 F CB 0.532 39.445 39.000 -0.146 0.000 1.852 176 F HN 0.097 nan 8.300 nan 0.000 0.624 177 T N -0.871 113.536 114.554 -0.245 0.000 2.943 177 T HA 0.409 4.845 4.350 0.143 0.000 0.284 177 T C 0.288 174.840 174.700 -0.246 0.000 1.015 177 T CA -0.368 61.611 62.100 -0.201 0.000 1.042 177 T CB 1.469 70.276 68.868 -0.101 0.000 1.055 177 T HN 0.476 nan 8.240 nan 0.000 0.500 178 N N -1.271 117.345 118.700 -0.140 0.000 2.747 178 N HA -0.175 4.650 4.740 0.143 0.000 0.249 178 N C -1.052 174.394 175.510 -0.106 0.000 1.107 178 N CA 0.472 53.465 53.050 -0.095 0.000 0.707 178 N CB -1.807 36.629 38.487 -0.086 0.000 1.054 178 N HN 0.649 nan 8.380 nan 0.000 0.555 179 F N 1.516 121.322 119.950 -0.240 0.000 2.404 179 F HA 0.365 4.977 4.527 0.141 0.000 0.345 179 F C 0.213 176.081 175.800 0.112 0.000 1.110 179 F CA -1.043 56.879 58.000 -0.131 0.000 1.130 179 F CB 0.803 39.698 39.000 -0.176 0.000 1.129 179 F HN -0.029 nan 8.300 nan 0.000 0.500 180 D N 8.431 128.349 120.400 -0.804 0.000 2.412 180 D HA 0.281 5.007 4.640 0.143 0.000 0.224 180 D C -1.870 174.157 176.300 -0.454 0.000 1.093 180 D CA -2.439 51.328 54.000 -0.390 0.000 0.850 180 D CB 1.699 42.334 40.800 -0.275 0.000 1.046 180 D HN 0.293 nan 8.370 nan 0.000 0.507 181 P HA -0.019 nan 4.420 nan 0.000 0.237 181 P C 0.978 178.353 177.300 0.125 0.000 1.178 181 P CA 0.248 63.442 63.100 0.158 0.000 0.766 181 P CB 0.397 32.147 31.700 0.083 0.000 0.876 182 R N -0.133 120.430 120.500 0.106 0.000 2.193 182 R HA -0.005 4.421 4.340 0.143 0.000 0.229 182 R C 2.364 178.688 176.300 0.040 0.000 1.110 182 R CA 1.240 57.405 56.100 0.108 0.000 0.988 182 R CB -0.920 29.422 30.300 0.071 0.000 0.871 182 R HN 0.231 nan 8.270 nan 0.000 0.458 183 G N 0.200 108.995 108.800 -0.009 0.000 2.848 183 G HA2 -0.069 3.977 3.960 0.143 0.000 0.208 183 G HA3 -0.069 3.977 3.960 0.143 0.000 0.208 183 G C 1.100 176.048 174.900 0.080 0.000 1.152 183 G CA 0.032 45.141 45.100 0.015 0.000 0.789 183 G HN 0.173 nan 8.290 nan 0.000 0.531 184 L N -0.010 121.270 121.223 0.094 0.000 2.640 184 L HA 0.381 4.806 4.340 0.143 0.000 0.230 184 L C 0.496 177.402 176.870 0.060 0.000 1.123 184 L CA -0.155 54.743 54.840 0.096 0.000 0.900 184 L CB 0.123 42.206 42.059 0.041 0.000 1.146 184 L HN 0.061 nan 8.230 nan 0.000 0.484 185 L N 1.764 123.016 121.223 0.048 0.000 2.334 185 L HA 0.357 4.783 4.340 0.143 0.000 0.277 185 L C -1.804 175.073 176.870 0.012 0.000 1.075 185 L CA -1.833 53.020 54.840 0.021 0.000 0.804 185 L CB 0.759 42.818 42.059 0.000 0.000 1.174 185 L HN -0.132 nan 8.230 nan 0.000 0.438 186 P HA 0.116 nan 4.420 nan 0.000 0.275 186 P C 0.086 177.373 177.300 -0.021 0.000 1.266 186 P CA -0.395 62.702 63.100 -0.005 0.000 0.793 186 P CB 0.947 32.640 31.700 -0.012 0.000 1.074 187 E N -0.758 119.427 120.200 -0.025 0.000 2.077 187 E HA -0.071 4.365 4.350 0.143 0.000 0.193 187 E C 0.774 177.344 176.600 -0.050 0.000 0.989 187 E CA 1.026 57.406 56.400 -0.034 0.000 0.800 187 E CB -0.072 29.608 29.700 -0.033 0.000 0.746 187 E HN 0.330 nan 8.360 nan 0.000 0.452 188 S N -0.253 115.407 115.700 -0.067 0.000 2.525 188 S HA 0.274 4.830 4.470 0.143 0.000 0.290 188 S C 0.332 174.881 174.600 -0.085 0.000 1.152 188 S CA -0.629 57.517 58.200 -0.090 0.000 1.072 188 S CB 0.791 63.908 63.200 -0.138 0.000 1.027 188 S HN 0.139 nan 8.310 nan 0.000 0.500 189 L N 2.772 123.955 121.223 -0.068 0.000 2.741 189 L HA 0.301 4.727 4.340 0.143 0.000 0.237 189 L C -0.171 176.722 176.870 0.038 0.000 1.178 189 L CA -0.245 54.581 54.840 -0.024 0.000 0.973 189 L CB -0.126 41.921 42.059 -0.019 0.000 1.255 189 L HN 0.545 nan 8.230 nan 0.000 0.498 190 D N 1.095 121.427 120.400 -0.112 0.000 2.443 190 D HA 0.226 4.952 4.640 0.143 0.000 0.239 190 D C -0.451 175.748 176.300 -0.169 0.000 1.136 190 D CA 0.676 54.547 54.000 -0.214 0.000 0.879 190 D CB 0.702 41.120 40.800 -0.635 0.000 1.195 190 D HN 0.109 nan 8.370 nan 0.000 0.443 191 Y N -1.509 118.735 120.300 -0.094 0.000 2.625 191 Y HA 0.595 5.220 4.550 0.126 0.000 0.338 191 Y C -1.441 174.453 175.900 -0.010 0.000 1.123 191 Y CA -1.481 56.570 58.100 -0.082 0.000 1.046 191 Y CB 0.973 39.430 38.460 -0.005 0.000 1.299 191 Y HN 0.236 nan 8.280 nan 0.000 0.464 192 W N 1.061 122.630 121.300 0.449 0.000 2.570 192 W HA 0.619 5.352 4.660 0.122 0.000 0.337 192 W C -0.629 176.152 176.519 0.436 0.000 1.067 192 W CA -0.710 56.838 57.345 0.337 0.000 1.229 192 W CB 2.301 31.922 29.460 0.268 0.000 1.355 192 W HN 0.719 nan 8.180 nan 0.000 0.555 193 T N 2.611 117.534 114.554 0.615 0.000 2.912 193 T HA 0.666 5.102 4.350 0.143 0.000 0.299 193 T C -1.564 173.408 174.700 0.453 0.000 1.052 193 T CA -0.211 62.166 62.100 0.462 0.000 0.996 193 T CB 1.338 70.416 68.868 0.350 0.000 1.070 193 T HN 0.319 nan 8.240 nan 0.000 0.465 194 Y N 1.754 122.201 120.300 0.245 0.000 2.656 194 Y HA 0.807 5.394 4.550 0.062 0.000 0.334 194 Y C -3.274 172.764 175.900 0.230 0.000 1.179 194 Y CA -2.770 55.449 58.100 0.198 0.000 1.050 194 Y CB 0.512 39.071 38.460 0.165 0.000 1.308 194 Y HN 0.377 nan 8.280 nan 0.000 0.456 195 P HA 0.560 nan 4.420 nan 0.000 0.292 195 P C -0.483 176.904 177.300 0.145 0.000 1.287 195 P CA 0.247 63.384 63.100 0.063 0.000 0.800 195 P CB 1.935 33.707 31.700 0.120 0.000 0.945 196 G N 1.348 110.231 108.800 0.139 0.000 2.871 196 G HA2 0.640 4.685 3.960 0.143 0.000 0.282 196 G HA3 0.640 4.685 3.960 0.143 0.000 0.282 196 G C -1.149 173.929 174.900 0.298 0.000 1.212 196 G CA -0.433 44.868 45.100 0.334 0.000 0.812 196 G HN 0.628 nan 8.290 nan 0.000 0.547 197 S N -1.354 114.600 115.700 0.422 0.000 2.661 197 S HA 0.727 5.283 4.470 0.143 0.000 0.285 197 S C -0.397 174.427 174.600 0.372 0.000 1.138 197 S CA -0.757 57.610 58.200 0.279 0.000 0.855 197 S CB 1.233 64.542 63.200 0.182 0.000 1.136 197 S HN 0.655 nan 8.310 nan 0.000 0.484 198 L N 1.542 122.881 121.223 0.193 0.000 2.483 198 L HA 0.200 4.626 4.340 0.143 0.000 0.276 198 L C 1.724 178.721 176.870 0.212 0.000 1.213 198 L CA 0.246 55.205 54.840 0.198 0.000 0.843 198 L CB 0.541 42.633 42.059 0.055 0.000 1.107 198 L HN 1.104 nan 8.230 nan 0.000 0.487 199 T N -3.513 111.213 114.554 0.287 0.000 3.069 199 T HA 0.094 4.530 4.350 0.143 0.000 0.252 199 T C 0.502 175.310 174.700 0.179 0.000 1.053 199 T CA 0.048 62.297 62.100 0.249 0.000 0.964 199 T CB -0.203 68.833 68.868 0.280 0.000 1.005 199 T HN 0.717 nan 8.240 nan 0.000 0.532 200 T N -0.768 113.744 114.554 -0.071 0.000 2.930 200 T HA 0.646 5.081 4.350 0.143 0.000 0.290 200 T C -3.317 170.788 174.700 -0.993 0.000 1.052 200 T CA -2.554 59.141 62.100 -0.675 0.000 1.017 200 T CB 1.491 69.999 68.868 -0.602 0.000 1.137 200 T HN -0.225 nan 8.240 nan 0.000 0.511 201 P HA 0.122 nan 4.420 nan 0.000 0.264 201 P C -1.707 174.961 177.300 -1.054 0.000 1.183 201 P CA -0.907 61.083 63.100 -1.850 0.000 0.763 201 P CB 0.057 29.918 31.700 -3.065 0.000 0.807 202 P HA 0.124 nan 4.420 nan 0.000 0.255 202 P C 0.154 177.212 177.300 -0.403 0.000 1.301 202 P CA 0.132 62.848 63.100 -0.640 0.000 0.817 202 P CB -0.000 31.588 31.700 -0.186 0.000 1.259 203 L N -2.593 118.400 121.223 -0.383 0.000 4.001 203 L HA -0.209 4.217 4.340 0.143 0.000 0.413 203 L C 0.331 177.168 176.870 -0.056 0.000 1.185 203 L CA 0.092 54.825 54.840 -0.178 0.000 0.963 203 L CB -2.270 39.703 42.059 -0.143 0.000 1.976 203 L HN 0.094 nan 8.230 nan 0.000 0.939 204 L N 0.683 121.867 121.223 -0.064 0.000 2.456 204 L HA 0.045 4.471 4.340 0.143 0.000 0.272 204 L C 1.249 178.121 176.870 0.004 0.000 1.189 204 L CA 0.338 55.158 54.840 -0.032 0.000 0.846 204 L CB 0.276 42.295 42.059 -0.065 0.000 1.111 204 L HN 0.146 nan 8.230 nan 0.000 0.475 205 E N 2.187 122.395 120.200 0.014 0.000 2.028 205 E HA 0.081 4.517 4.350 0.143 0.000 0.275 205 E C 0.106 176.715 176.600 0.015 0.000 1.171 205 E CA -0.230 56.194 56.400 0.040 0.000 1.186 205 E CB 0.089 29.820 29.700 0.051 0.000 1.256 205 E HN 0.699 nan 8.360 nan 0.000 0.474 206 C N -1.209 118.089 119.300 -0.003 0.000 3.240 206 C HA 0.422 4.968 4.460 0.143 0.000 0.271 206 C C 0.308 175.278 174.990 -0.034 0.000 1.534 206 C CA -0.633 58.367 59.018 -0.031 0.000 1.796 206 C CB -0.913 26.778 27.740 -0.082 0.000 2.892 206 C HN 0.147 nan 8.230 nan 0.000 0.566 207 V N 2.108 121.991 119.914 -0.053 0.000 2.448 207 V HA 0.449 4.655 4.120 0.143 0.000 0.295 207 V C 0.091 176.048 176.094 -0.227 0.000 1.025 207 V CA 0.371 62.548 62.300 -0.205 0.000 0.859 207 V CB 1.810 33.412 31.823 -0.368 0.000 0.988 207 V HN 0.460 nan 8.190 nan 0.000 0.431 208 T N 4.893 119.282 114.554 -0.274 0.000 2.727 208 T HA 0.289 4.724 4.350 0.143 0.000 0.298 208 T C -0.450 173.995 174.700 -0.426 0.000 0.942 208 T CA -0.018 61.924 62.100 -0.264 0.000 0.997 208 T CB 0.078 68.808 68.868 -0.231 0.000 0.917 208 T HN 0.551 nan 8.240 nan 0.000 0.487 209 W N 3.415 124.490 121.300 -0.376 0.000 2.316 209 W HA 0.568 5.300 4.660 0.119 0.000 0.321 209 W C 0.067 176.452 176.519 -0.223 0.000 1.203 209 W CA -0.735 56.397 57.345 -0.355 0.000 1.214 209 W CB 0.570 29.653 29.460 -0.627 0.000 1.169 209 W HN 0.453 nan 8.180 nan 0.000 0.561 210 I N 4.202 124.817 120.570 0.075 0.000 2.493 210 I HA 0.183 4.439 4.170 0.143 0.000 0.279 210 I C -0.909 175.286 176.117 0.131 0.000 1.045 210 I CA -0.749 60.559 61.300 0.015 0.000 1.106 210 I CB 0.895 38.727 38.000 -0.279 0.000 1.216 210 I HN -0.078 nan 8.210 nan 0.000 0.459 211 V N 6.775 126.852 119.914 0.271 0.000 2.370 211 V HA 0.399 4.605 4.120 0.143 0.000 0.283 211 V C 0.331 176.590 176.094 0.275 0.000 1.023 211 V CA -0.599 61.819 62.300 0.198 0.000 0.857 211 V CB 1.737 33.665 31.823 0.175 0.000 0.985 211 V HN 0.480 nan 8.190 nan 0.000 0.443 212 L N 4.396 125.678 121.223 0.099 0.000 2.397 212 L HA 0.323 4.748 4.340 0.143 0.000 0.271 212 L C 1.690 178.621 176.870 0.101 0.000 1.148 212 L CA -0.123 54.754 54.840 0.061 0.000 0.825 212 L CB 0.702 42.759 42.059 -0.004 0.000 1.117 212 L HN 0.715 nan 8.230 nan 0.000 0.456 213 K N 2.341 122.642 120.400 -0.164 0.000 2.097 213 K HA -0.096 4.309 4.320 0.143 0.000 0.205 213 K C 0.614 177.214 176.600 0.000 0.000 1.050 213 K CA 1.041 57.168 56.287 -0.267 0.000 0.938 213 K CB 0.254 32.220 32.500 -0.890 0.000 0.718 213 K HN 0.633 nan 8.250 nan 0.000 0.442 214 E N 2.280 122.442 120.200 -0.063 0.000 2.167 214 E HA 0.172 4.608 4.350 0.143 0.000 0.284 214 E C -2.382 174.242 176.600 0.039 0.000 1.016 214 E CA -2.706 53.684 56.400 -0.017 0.000 0.817 214 E CB 1.093 30.754 29.700 -0.065 0.000 1.080 214 E HN 0.112 nan 8.360 nan 0.000 0.397 215 P HA 0.120 nan 4.420 nan 0.000 0.274 215 P C -0.222 177.109 177.300 0.051 0.000 1.246 215 P CA -0.167 62.955 63.100 0.036 0.000 0.795 215 P CB 0.584 32.260 31.700 -0.041 0.000 1.006 216 I N -2.398 118.212 120.570 0.068 0.000 2.566 216 I HA 0.514 4.770 4.170 0.143 0.000 0.303 216 I C -0.211 175.956 176.117 0.085 0.000 0.983 216 I CA -0.610 60.734 61.300 0.073 0.000 1.235 216 I CB 1.476 39.527 38.000 0.084 0.000 1.386 216 I HN 0.041 nan 8.210 nan 0.000 0.494 217 S N 3.844 119.585 115.700 0.069 0.000 2.508 217 S HA 0.658 5.214 4.470 0.143 0.000 0.284 217 S C -0.164 174.464 174.600 0.047 0.000 1.192 217 S CA -0.682 57.555 58.200 0.062 0.000 1.070 217 S CB 1.650 64.878 63.200 0.047 0.000 1.004 217 S HN 0.643 nan 8.310 nan 0.000 0.493 218 V N 0.547 120.477 119.914 0.025 0.000 3.074 218 V HA 0.890 5.096 4.120 0.143 0.000 0.314 218 V C 0.059 176.128 176.094 -0.042 0.000 1.117 218 V CA -1.132 61.156 62.300 -0.020 0.000 1.014 218 V CB 1.607 33.383 31.823 -0.077 0.000 1.057 218 V HN 0.846 nan 8.190 nan 0.000 0.438 219 S N 0.745 116.407 115.700 -0.064 0.000 2.632 219 S HA 0.313 4.868 4.470 0.143 0.000 0.271 219 S C 1.326 175.870 174.600 -0.093 0.000 1.260 219 S CA 0.391 58.556 58.200 -0.060 0.000 1.010 219 S CB 1.258 64.430 63.200 -0.046 0.000 0.965 219 S HN 1.350 nan 8.310 nan 0.000 0.534 220 S N 0.935 116.595 115.700 -0.068 0.000 2.387 220 S HA -0.192 4.364 4.470 0.143 0.000 0.230 220 S C 1.554 176.093 174.600 -0.102 0.000 1.035 220 S CA 2.020 60.175 58.200 -0.075 0.000 1.014 220 S CB -0.776 62.399 63.200 -0.043 0.000 0.836 220 S HN 0.829 nan 8.310 nan 0.000 0.466 221 E N 0.722 120.869 120.200 -0.089 0.000 2.152 221 E HA -0.069 4.367 4.350 0.143 0.000 0.192 221 E C 2.380 178.896 176.600 -0.140 0.000 0.983 221 E CA 1.001 57.347 56.400 -0.091 0.000 0.818 221 E CB -0.156 29.506 29.700 -0.062 0.000 0.758 221 E HN 0.612 nan 8.360 nan 0.000 0.467 222 Q N -0.031 119.664 119.800 -0.174 0.000 2.050 222 Q HA -0.132 4.294 4.340 0.143 0.000 0.202 222 Q C 2.424 178.116 176.000 -0.513 0.000 0.980 222 Q CA 1.889 57.530 55.803 -0.269 0.000 0.840 222 Q CB -0.152 28.445 28.738 -0.235 0.000 0.898 222 Q HN 0.408 nan 8.270 nan 0.000 0.424 223 V N -1.967 117.631 119.914 -0.527 0.000 2.871 223 V HA -0.119 4.087 4.120 0.143 0.000 0.256 223 V C 1.988 177.825 176.094 -0.428 0.000 1.082 223 V CA 0.805 62.658 62.300 -0.745 0.000 1.105 223 V CB -0.479 31.071 31.823 -0.455 0.000 0.713 223 V HN 0.255 nan 8.190 nan 0.000 0.473 224 L N 0.572 121.649 121.223 -0.244 0.000 2.042 224 L HA -0.140 4.286 4.340 0.143 0.000 0.210 224 L C 2.695 179.497 176.870 -0.113 0.000 1.076 224 L CA 2.290 57.053 54.840 -0.128 0.000 0.749 224 L CB -1.043 40.967 42.059 -0.081 0.000 0.893 224 L HN 0.448 nan 8.230 nan 0.000 0.432 225 K N -1.357 118.957 120.400 -0.142 0.000 2.148 225 K HA -0.164 4.241 4.320 0.143 0.000 0.204 225 K C 1.995 178.567 176.600 -0.047 0.000 1.050 225 K CA 0.887 57.121 56.287 -0.089 0.000 0.942 225 K CB -0.147 32.301 32.500 -0.088 0.000 0.724 225 K HN 0.080 nan 8.250 nan 0.000 0.446 226 F N 1.538 121.229 119.950 -0.432 0.000 2.126 226 F HA -0.143 4.469 4.527 0.141 0.000 0.299 226 F C 1.941 177.497 175.800 -0.407 0.000 1.096 226 F CA 1.215 58.783 58.000 -0.720 0.000 1.255 226 F CB -0.631 37.480 39.000 -1.481 0.000 0.997 226 F HN -0.039 nan 8.300 nan 0.000 0.479 227 R N 0.214 120.715 120.500 0.002 0.000 2.339 227 R HA -0.051 4.375 4.340 0.143 0.000 0.199 227 R C 1.599 177.968 176.300 0.115 0.000 1.018 227 R CA 0.409 56.624 56.100 0.192 0.000 1.036 227 R CB -0.183 30.209 30.300 0.153 0.000 0.899 227 R HN 0.295 nan 8.270 nan 0.000 0.473 228 K N 0.328 120.753 120.400 0.042 0.000 2.393 228 K HA 0.133 4.539 4.320 0.143 0.000 0.193 228 K C 0.578 177.180 176.600 0.004 0.000 1.026 228 K CA 0.124 56.418 56.287 0.013 0.000 1.064 228 K CB 0.334 32.821 32.500 -0.021 0.000 0.833 228 K HN 0.101 nan 8.250 nan 0.000 0.521 229 L N 1.302 122.538 121.223 0.022 0.000 2.476 229 L HA 0.046 4.472 4.340 0.143 0.000 0.255 229 L C 0.126 176.987 176.870 -0.014 0.000 1.218 229 L CA 0.024 54.868 54.840 0.007 0.000 0.819 229 L CB 0.323 42.425 42.059 0.071 0.000 1.119 229 L HN 0.121 nan 8.230 nan 0.000 0.485 230 N N -0.587 118.096 118.700 -0.027 0.000 2.272 230 N HA 0.267 5.093 4.740 0.143 0.000 0.305 230 N C -0.041 175.464 175.510 -0.008 0.000 1.103 230 N CA -0.735 52.295 53.050 -0.032 0.000 0.791 230 N CB 1.730 40.227 38.487 0.017 0.000 1.356 230 N HN 0.340 nan 8.380 nan 0.000 0.486 231 F N 0.604 120.589 119.950 0.057 0.000 2.206 231 F HA -0.059 4.553 4.527 0.142 0.000 0.298 231 F C 1.653 177.439 175.800 -0.024 0.000 1.090 231 F CA 0.472 58.488 58.000 0.027 0.000 1.323 231 F CB -0.273 38.747 39.000 0.033 0.000 1.028 231 F HN 0.506 nan 8.300 nan 0.000 0.492 232 N N 0.711 119.524 118.700 0.187 0.000 2.424 232 N HA 0.182 5.008 4.740 0.143 0.000 0.257 232 N C 0.446 175.974 175.510 0.031 0.000 1.250 232 N CA 0.209 53.304 53.050 0.075 0.000 0.946 232 N CB 0.829 39.356 38.487 0.066 0.000 1.175 232 N HN 0.100 nan 8.380 nan 0.000 0.477 233 G N -0.531 108.269 108.800 -0.000 0.000 2.572 233 G HA2 0.078 4.123 3.960 0.143 0.000 0.261 233 G HA3 0.078 4.123 3.960 0.143 0.000 0.261 233 G C -0.320 174.577 174.900 -0.005 0.000 1.197 233 G CA -0.543 44.551 45.100 -0.010 0.000 0.870 233 G HN 0.761 nan 8.290 nan 0.000 0.548 234 E N -0.398 119.796 120.200 -0.009 0.000 2.465 234 E HA 0.293 4.729 4.350 0.143 0.000 0.260 234 E C 1.405 178.001 176.600 -0.006 0.000 0.980 234 E CA 1.052 57.447 56.400 -0.008 0.000 0.927 234 E CB -0.002 29.691 29.700 -0.012 0.000 0.934 234 E HN 1.014 nan 8.360 nan 0.000 0.459 235 G N 3.556 112.354 108.800 -0.003 0.000 2.199 235 G HA2 -0.290 3.756 3.960 0.143 0.000 0.254 235 G HA3 -0.290 3.756 3.960 0.143 0.000 0.254 235 G C -0.017 174.883 174.900 -0.000 0.000 0.982 235 G CA 0.461 45.559 45.100 -0.002 0.000 0.632 235 G HN 0.600 nan 8.290 nan 0.000 0.529 236 E N 0.960 121.161 120.200 0.002 0.000 2.254 236 E HA 0.507 4.942 4.350 0.143 0.000 0.261 236 E C -2.379 174.228 176.600 0.013 0.000 1.051 236 E CA -2.054 54.349 56.400 0.004 0.000 0.902 236 E CB 0.676 30.377 29.700 0.001 0.000 1.168 236 E HN 0.132 nan 8.360 nan 0.000 0.423 237 P HA -0.058 nan 4.420 nan 0.000 0.266 237 P C -0.845 176.477 177.300 0.037 0.000 1.195 237 P CA 0.237 63.351 63.100 0.023 0.000 0.768 237 P CB 0.394 32.108 31.700 0.022 0.000 0.838 238 E N 1.993 122.216 120.200 0.039 0.000 2.257 238 E HA 0.069 4.505 4.350 0.143 0.000 0.278 238 E C -0.624 176.021 176.600 0.074 0.000 1.049 238 E CA -0.125 56.305 56.400 0.050 0.000 0.876 238 E CB 0.326 30.048 29.700 0.037 0.000 1.035 238 E HN 0.326 nan 8.360 nan 0.000 0.419 239 E N 4.518 124.782 120.200 0.107 0.000 2.216 239 E HA 0.246 4.682 4.350 0.143 0.000 0.260 239 E C -0.902 175.789 176.600 0.152 0.000 0.880 239 E CA -0.543 55.957 56.400 0.168 0.000 0.765 239 E CB 0.998 30.846 29.700 0.248 0.000 1.174 239 E HN 0.523 nan 8.360 nan 0.000 0.417 240 L N 3.836 125.120 121.223 0.102 0.000 2.426 240 L HA 0.235 4.661 4.340 0.143 0.000 0.271 240 L C 0.682 177.414 176.870 -0.229 0.000 1.169 240 L CA 0.115 54.957 54.840 0.003 0.000 0.836 240 L CB 0.558 42.649 42.059 0.053 0.000 1.112 240 L HN 0.555 nan 8.230 nan 0.000 0.465 241 M N 5.829 125.153 119.600 -0.459 0.000 2.557 241 M HA 0.343 4.909 4.480 0.143 0.000 0.328 241 M C -0.870 175.228 176.300 -0.338 0.000 1.423 241 M CA -0.325 54.314 55.300 -1.101 0.000 1.418 241 M CB -0.087 32.136 32.600 -0.628 0.000 1.381 241 M HN 0.449 nan 8.290 nan 0.000 0.467 242 V N 1.072 120.790 119.914 -0.327 0.000 3.114 242 V HA 0.558 4.764 4.120 0.143 0.000 0.308 242 V C -0.506 175.567 176.094 -0.035 0.000 1.168 242 V CA -0.947 61.326 62.300 -0.045 0.000 1.015 242 V CB 1.960 33.894 31.823 0.184 0.000 1.050 242 V HN 0.750 nan 8.190 nan 0.000 0.433 243 D N 2.209 122.615 120.400 0.011 0.000 2.699 243 D HA -0.150 4.576 4.640 0.143 0.000 0.239 243 D C 0.238 176.311 176.300 -0.378 0.000 1.136 243 D CA 1.387 55.407 54.000 0.035 0.000 0.668 243 D CB -0.927 39.895 40.800 0.038 0.000 1.060 243 D HN 1.067 nan 8.370 nan 0.000 0.429 244 N N 0.317 118.728 118.700 -0.481 0.000 2.802 244 N HA 0.063 4.889 4.740 0.143 0.000 0.288 244 N C -0.006 175.172 175.510 -0.554 0.000 1.268 244 N CA -0.564 51.793 53.050 -1.156 0.000 1.035 244 N CB -0.420 37.603 38.487 -0.773 0.000 1.353 244 N HN 0.437 nan 8.380 nan 0.000 0.522 245 W N -0.491 120.651 121.300 -0.264 0.000 2.689 245 W HA 0.561 5.305 4.660 0.140 0.000 0.340 245 W C -0.444 176.207 176.519 0.220 0.000 1.060 245 W CA -1.119 56.272 57.345 0.077 0.000 1.218 245 W CB 0.726 30.224 29.460 0.062 0.000 1.410 245 W HN -0.137 nan 8.180 nan 0.000 0.528 246 R N 3.235 123.983 120.500 0.413 0.000 2.368 246 R HA 0.431 4.857 4.340 0.143 0.000 0.302 246 R C -2.246 174.209 176.300 0.259 0.000 1.002 246 R CA -1.543 54.668 56.100 0.185 0.000 0.929 246 R CB 1.294 31.703 30.300 0.181 0.000 1.073 246 R HN 0.111 nan 8.270 nan 0.000 0.464 247 P HA 0.054 nan 4.420 nan 0.000 0.272 247 P C -1.032 176.307 177.300 0.066 0.000 1.230 247 P CA -0.239 62.992 63.100 0.219 0.000 0.788 247 P CB 0.679 32.428 31.700 0.081 0.000 0.949 248 A N 2.459 125.303 122.820 0.040 0.000 2.531 248 A HA 0.126 4.532 4.320 0.143 0.000 0.236 248 A C 0.309 177.864 177.584 -0.048 0.000 1.062 248 A CA 0.301 52.311 52.037 -0.044 0.000 0.760 248 A CB -0.408 18.559 19.000 -0.054 0.000 0.995 248 A HN 0.430 nan 8.150 nan 0.000 0.501 249 Q N 0.905 120.665 119.800 -0.067 0.000 2.297 249 Q HA 0.518 4.943 4.340 0.143 0.000 0.269 249 Q C -2.528 173.439 176.000 -0.054 0.000 1.051 249 Q CA -2.043 53.731 55.803 -0.048 0.000 0.869 249 Q CB 0.579 29.302 28.738 -0.026 0.000 1.346 249 Q HN 0.511 nan 8.270 nan 0.000 0.457 250 P HA 0.029 nan 4.420 nan 0.000 0.271 250 P C 0.542 177.818 177.300 -0.040 0.000 1.216 250 P CA -0.265 62.810 63.100 -0.041 0.000 0.776 250 P CB 0.596 32.279 31.700 -0.029 0.000 0.881 251 L N 2.909 124.099 121.223 -0.056 0.000 2.156 251 L HA -0.094 4.332 4.340 0.143 0.000 0.208 251 L C 1.221 178.083 176.870 -0.013 0.000 1.095 251 L CA 1.585 56.390 54.840 -0.058 0.000 0.770 251 L CB -0.798 41.211 42.059 -0.084 0.000 0.914 251 L HN 0.455 nan 8.230 nan 0.000 0.439 252 K N -0.913 119.481 120.400 -0.011 0.000 1.867 252 K HA -0.354 4.051 4.320 0.143 0.000 0.140 252 K C 0.373 176.981 176.600 0.012 0.000 1.408 252 K CA 1.878 58.167 56.287 0.004 0.000 0.461 252 K CB -1.377 31.132 32.500 0.015 0.000 0.594 252 K HN 0.318 nan 8.250 nan 0.000 0.888 253 N N 2.165 120.880 118.700 0.025 0.000 3.091 253 N HA 0.101 4.927 4.740 0.143 0.000 0.301 253 N C -0.752 174.785 175.510 0.044 0.000 1.325 253 N CA 0.112 53.180 53.050 0.029 0.000 1.143 253 N CB 0.206 38.711 38.487 0.030 0.000 1.450 253 N HN 0.149 nan 8.380 nan 0.000 0.542 254 R N 0.236 120.762 120.500 0.044 0.000 2.725 254 R HA 0.341 4.767 4.340 0.143 0.000 0.277 254 R C -0.932 175.400 176.300 0.053 0.000 0.987 254 R CA -0.757 55.385 56.100 0.071 0.000 0.901 254 R CB 2.003 32.371 30.300 0.114 0.000 1.207 254 R HN 0.198 nan 8.270 nan 0.000 0.463 255 Q N 2.263 122.109 119.800 0.076 0.000 2.316 255 Q HA 0.440 4.866 4.340 0.143 0.000 0.264 255 Q C -0.942 175.123 176.000 0.109 0.000 0.987 255 Q CA -0.590 55.253 55.803 0.065 0.000 0.852 255 Q CB 1.508 30.282 28.738 0.059 0.000 1.287 255 Q HN 0.508 nan 8.270 nan 0.000 0.448 256 I N 3.751 124.367 120.570 0.076 0.000 2.371 256 I HA 0.244 4.499 4.170 0.143 0.000 0.290 256 I C -0.230 175.979 176.117 0.154 0.000 1.028 256 I CA -0.270 61.110 61.300 0.133 0.000 1.345 256 I CB 1.014 39.020 38.000 0.010 0.000 1.407 256 I HN 0.422 nan 8.210 nan 0.000 0.501 257 K N 5.013 125.540 120.400 0.211 0.000 2.164 257 K HA 0.776 5.182 4.320 0.143 0.000 0.258 257 K C -0.653 176.059 176.600 0.187 0.000 0.951 257 K CA -0.599 55.778 56.287 0.150 0.000 0.844 257 K CB 2.079 34.641 32.500 0.103 0.000 1.099 257 K HN 0.672 nan 8.250 nan 0.000 0.435 258 A N 0.617 123.461 122.820 0.039 0.000 2.340 258 A HA 0.332 4.738 4.320 0.143 0.000 0.331 258 A C 0.534 177.944 177.584 -0.290 0.000 1.140 258 A CA -0.665 51.263 52.037 -0.181 0.000 0.801 258 A CB 1.072 19.783 19.000 -0.483 0.000 1.234 258 A HN 0.767 nan 8.150 nan 0.000 0.469 259 S N 0.130 115.563 115.700 -0.445 0.000 2.593 259 S HA 0.373 4.929 4.470 0.143 0.000 0.217 259 S C 0.061 174.696 174.600 0.058 0.000 0.966 259 S CA 0.215 58.185 58.200 -0.384 0.000 0.914 259 S CB -0.836 61.769 63.200 -0.991 0.000 0.776 259 S HN 1.215 nan 8.310 nan 0.000 0.523 260 F N 0.184 120.120 119.950 -0.023 0.000 2.643 260 F HA 0.845 5.464 4.527 0.153 0.000 0.314 260 F C -0.817 174.867 175.800 -0.193 0.000 1.096 260 F CA -1.487 56.460 58.000 -0.088 0.000 0.953 260 F CB 1.076 39.949 39.000 -0.212 0.000 1.345 260 F HN 0.024 nan 8.300 nan 0.000 0.468 261 K N 0.000 120.214 120.400 -0.310 0.000 2.780 261 K HA 0.000 4.406 4.320 0.143 0.000 0.191 261 K CA 0.000 56.066 56.287 -0.368 0.000 0.838 261 K CB 0.000 32.112 32.500 -0.647 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543