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 1f0p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRPGLPVEYL QVPSPSMGRD IKVQFQSGGN NSPAVYLLDG LRAQDDYNGW DATA SEQUENCE DINTPAFEWY YQSGLSIVMP VGGQSSFYSD WYSPAcGKAG cQTYKWETFL DATA SEQUENCE TSELPQWLSA NRAVKPTGSA AIGLSMAGSS AMILAAYHPQ QFIYAGSLSA DATA SEQUENCE LLDPSQGMGP SLIGLAMGDA GGYKAADMWG PSSDPAWERN DPTQQIPKLV DATA SEQUENCE ANNTRLWVYC GNGTPNELGG ANIPAEFLEN FVRSSNLKFQ DAYNAAGGHN DATA SEQUENCE AVFNFPPNGT HSWEYWGAQL NAMKGDLQSS LGAG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.572 174.600 -0.047 0.000 1.055 2 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 2 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 3 R N 1.280 121.753 120.500 -0.046 0.000 2.048 3 R HA 0.333 4.672 4.340 -0.003 0.000 0.224 3 R C -1.758 174.496 176.300 -0.076 0.000 1.163 3 R CA 0.768 56.833 56.100 -0.059 0.000 0.956 3 R CB -1.249 29.013 30.300 -0.062 0.000 0.849 3 R HN 0.635 nan 8.270 nan 0.000 0.435 4 P HA 0.148 nan 4.420 nan 0.000 0.269 4 P C -0.012 177.230 177.300 -0.096 0.000 1.215 4 P CA 1.059 64.110 63.100 -0.082 0.000 0.780 4 P CB 0.729 32.389 31.700 -0.066 0.000 0.898 5 G N 0.221 108.956 108.800 -0.109 0.000 2.175 5 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.244 5 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.244 5 G C -0.098 174.686 174.900 -0.194 0.000 0.982 5 G CA -0.236 44.791 45.100 -0.122 0.000 0.641 5 G HN 0.448 nan 8.290 nan 0.000 0.527 6 L N 1.305 122.390 121.223 -0.231 0.000 2.399 6 L HA 0.446 4.784 4.340 -0.003 0.000 0.266 6 L C -1.287 175.405 176.870 -0.297 0.000 1.114 6 L CA -1.983 52.640 54.840 -0.362 0.000 0.804 6 L CB 0.862 42.721 42.059 -0.333 0.000 1.146 6 L HN -0.074 nan 8.230 nan 0.000 0.451 7 P HA 0.101 nan 4.420 nan 0.000 0.226 7 P C -0.624 176.538 177.300 -0.229 0.000 1.783 7 P CA 0.000 62.987 63.100 -0.189 0.000 0.980 7 P CB -0.046 31.590 31.700 -0.107 0.000 1.967 8 V N 1.772 121.515 119.914 -0.285 0.000 2.407 8 V HA 0.189 4.307 4.120 -0.003 0.000 0.278 8 V C 0.801 176.788 176.094 -0.178 0.000 1.037 8 V CA -0.319 61.735 62.300 -0.411 0.000 0.900 8 V CB 1.402 32.859 31.823 -0.610 0.000 0.983 8 V HN 0.277 nan 8.190 nan 0.000 0.459 9 E N 2.683 122.841 120.200 -0.070 0.000 2.232 9 E HA 0.391 4.739 4.350 -0.003 0.000 0.265 9 E C -1.510 175.184 176.600 0.157 0.000 1.001 9 E CA -0.736 55.727 56.400 0.106 0.000 0.870 9 E CB 2.150 32.001 29.700 0.251 0.000 1.175 9 E HN 0.649 nan 8.360 nan 0.000 0.407 10 Y N 2.015 122.347 120.300 0.053 0.000 2.805 10 Y HA 0.298 4.847 4.550 -0.002 0.000 0.339 10 Y C -1.126 174.790 175.900 0.027 0.000 1.012 10 Y CA -0.462 57.667 58.100 0.048 0.000 1.262 10 Y CB 0.158 38.645 38.460 0.044 0.000 1.100 10 Y HN 0.342 nan 8.280 nan 0.000 0.559 11 L N 4.257 125.410 121.223 -0.117 0.000 2.418 11 L HA 0.357 4.696 4.340 -0.003 0.000 0.265 11 L C -0.193 176.509 176.870 -0.280 0.000 1.143 11 L CA -0.463 54.282 54.840 -0.157 0.000 0.809 11 L CB 0.734 42.627 42.059 -0.275 0.000 1.124 11 L HN 0.389 nan 8.230 nan 0.000 0.456 12 Q N 2.563 122.214 119.800 -0.248 0.000 2.363 12 Q HA 0.369 4.708 4.340 -0.003 0.000 0.265 12 Q C -1.273 174.472 176.000 -0.425 0.000 1.032 12 Q CA -0.463 55.188 55.803 -0.253 0.000 0.746 12 Q CB 2.362 31.040 28.738 -0.101 0.000 1.237 12 Q HN 0.356 nan 8.270 nan 0.000 0.475 13 V N 4.182 123.783 119.914 -0.523 0.000 2.333 13 V HA 0.285 4.403 4.120 -0.003 0.000 0.274 13 V C -2.199 173.722 176.094 -0.289 0.000 1.028 13 V CA -2.068 59.812 62.300 -0.700 0.000 0.851 13 V CB 1.108 32.525 31.823 -0.676 0.000 1.000 13 V HN 0.506 nan 8.190 nan 0.000 0.456 14 P HA 0.105 nan 4.420 nan 0.000 0.268 14 P C -0.327 176.967 177.300 -0.010 0.000 1.204 14 P CA 0.251 63.304 63.100 -0.079 0.000 0.768 14 P CB 0.663 32.364 31.700 0.000 0.000 0.842 15 S N 4.427 120.089 115.700 -0.062 0.000 2.594 15 S HA 0.403 4.871 4.470 -0.003 0.000 0.322 15 S C -1.608 172.968 174.600 -0.039 0.000 1.085 15 S CA -2.000 56.191 58.200 -0.016 0.000 1.116 15 S CB 0.612 63.697 63.200 -0.192 0.000 0.979 15 S HN 0.172 nan 8.310 nan 0.000 0.465 16 P HA -0.170 nan 4.420 nan 0.000 0.215 16 P C 1.698 178.988 177.300 -0.016 0.000 1.157 16 P CA 1.749 64.851 63.100 0.002 0.000 0.874 16 P CB -0.234 31.482 31.700 0.026 0.000 0.790 17 S N -1.074 114.619 115.700 -0.011 0.000 2.402 17 S HA -0.069 4.399 4.470 -0.003 0.000 0.229 17 S C 1.924 176.484 174.600 -0.067 0.000 1.021 17 S CA 1.107 59.296 58.200 -0.019 0.000 0.974 17 S CB -1.130 62.073 63.200 0.005 0.000 0.800 17 S HN 0.082 nan 8.310 nan 0.000 0.484 18 M N 0.418 119.937 119.600 -0.135 0.000 2.371 18 M HA 0.304 4.783 4.480 -0.003 0.000 0.246 18 M C 1.445 177.661 176.300 -0.141 0.000 1.103 18 M CA 0.482 55.673 55.300 -0.182 0.000 1.010 18 M CB 0.440 32.826 32.600 -0.357 0.000 1.457 18 M HN 0.570 nan 8.290 nan 0.000 0.486 19 G N 2.974 111.710 108.800 -0.107 0.000 2.153 19 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.252 19 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.252 19 G C 0.071 174.915 174.900 -0.094 0.000 0.994 19 G CA 0.810 45.862 45.100 -0.079 0.000 0.698 19 G HN 0.579 nan 8.290 nan 0.000 0.521 20 R N -1.733 118.684 120.500 -0.137 0.000 2.810 20 R HA 0.681 5.019 4.340 -0.003 0.000 0.266 20 R C -1.791 174.406 176.300 -0.170 0.000 1.061 20 R CA -1.125 54.894 56.100 -0.135 0.000 0.943 20 R CB 0.615 30.832 30.300 -0.137 0.000 1.237 20 R HN -0.054 nan 8.270 nan 0.000 0.459 21 D N 1.090 121.398 120.400 -0.153 0.000 2.295 21 D HA 0.265 4.904 4.640 -0.003 0.000 0.248 21 D C -0.229 175.927 176.300 -0.241 0.000 1.154 21 D CA -0.209 53.685 54.000 -0.176 0.000 0.857 21 D CB 0.909 41.635 40.800 -0.123 0.000 1.117 21 D HN 0.268 nan 8.370 nan 0.000 0.468 22 I N 2.541 122.905 120.570 -0.343 0.000 2.352 22 I HA 0.109 4.277 4.170 -0.003 0.000 0.290 22 I C 0.809 176.773 176.117 -0.255 0.000 1.036 22 I CA -0.625 60.433 61.300 -0.402 0.000 1.336 22 I CB 0.220 37.676 38.000 -0.906 0.000 1.407 22 I HN 0.012 nan 8.210 nan 0.000 0.497 23 K N 4.497 124.769 120.400 -0.213 0.000 2.326 23 K HA 0.462 4.781 4.320 -0.003 0.000 0.275 23 K C -0.647 175.778 176.600 -0.292 0.000 1.018 23 K CA -0.100 55.994 56.287 -0.322 0.000 0.962 23 K CB 0.942 33.209 32.500 -0.389 0.000 0.953 23 K HN 0.357 nan 8.250 nan 0.000 0.475 24 V N 3.591 123.290 119.914 -0.358 0.000 2.524 24 V HA 0.171 4.290 4.120 -0.003 0.000 0.297 24 V C -0.705 175.291 176.094 -0.164 0.000 1.035 24 V CA -0.967 61.222 62.300 -0.186 0.000 0.867 24 V CB 1.498 33.235 31.823 -0.143 0.000 1.004 24 V HN 0.690 nan 8.190 nan 0.000 0.426 25 Q N 3.915 123.704 119.800 -0.019 0.000 2.288 25 Q HA 0.626 4.965 4.340 -0.003 0.000 0.254 25 Q C -1.161 175.038 176.000 0.331 0.000 0.932 25 Q CA -0.162 55.735 55.803 0.156 0.000 0.902 25 Q CB 1.964 30.910 28.738 0.347 0.000 1.203 25 Q HN 0.639 nan 8.270 nan 0.000 0.415 26 F N 1.690 121.645 119.950 0.010 0.000 2.608 26 F HA 0.298 4.823 4.527 -0.004 0.000 0.309 26 F C -1.537 174.207 175.800 -0.094 0.000 1.103 26 F CA -0.527 57.493 58.000 0.034 0.000 0.954 26 F CB 1.944 40.961 39.000 0.028 0.000 1.267 26 F HN 0.444 nan 8.300 nan 0.000 0.444 27 Q N 4.608 123.881 119.800 -0.878 0.000 2.295 27 Q HA 0.368 4.706 4.340 -0.003 0.000 0.259 27 Q C -1.408 174.026 176.000 -0.944 0.000 0.966 27 Q CA -0.553 54.794 55.803 -0.760 0.000 0.763 27 Q CB 1.909 30.491 28.738 -0.261 0.000 1.283 27 Q HN 0.798 nan 8.270 nan 0.000 0.445 28 S N 1.812 116.970 115.700 -0.903 0.000 2.576 28 S HA 0.365 4.833 4.470 -0.003 0.000 0.276 28 S C 0.934 175.471 174.600 -0.104 0.000 1.339 28 S CA 0.496 58.465 58.200 -0.385 0.000 1.039 28 S CB 0.780 63.993 63.200 0.022 0.000 0.902 28 S HN 0.800 nan 8.310 nan 0.000 0.516 29 G N 1.794 110.584 108.800 -0.017 0.000 3.189 29 G HA2 0.521 4.479 3.960 -0.003 0.000 0.225 29 G HA3 0.521 4.479 3.960 -0.003 0.000 0.225 29 G C 0.682 175.590 174.900 0.015 0.000 1.159 29 G CA 0.143 45.249 45.100 0.009 0.000 0.763 29 G HN 1.440 nan 8.290 nan 0.000 0.549 30 G N -0.069 108.755 108.800 0.039 0.000 2.459 30 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.685 30 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.685 30 G C -0.718 174.216 174.900 0.057 0.000 1.303 30 G CA -1.109 44.017 45.100 0.043 0.000 0.907 30 G HN 0.239 nan 8.290 nan 0.000 0.632 31 N N 1.656 120.385 118.700 0.047 0.000 2.292 31 N HA 0.035 4.774 4.740 -0.003 0.000 0.258 31 N C 1.265 176.793 175.510 0.030 0.000 1.261 31 N CA 1.109 54.182 53.050 0.038 0.000 0.845 31 N CB -0.062 38.439 38.487 0.022 0.000 1.064 31 N HN 0.748 nan 8.380 nan 0.000 0.471 32 N N -1.700 117.018 118.700 0.030 0.000 2.708 32 N HA -0.198 4.540 4.740 -0.003 0.000 0.251 32 N C -0.765 174.761 175.510 0.027 0.000 1.123 32 N CA 0.823 53.886 53.050 0.021 0.000 0.739 32 N CB -1.414 37.079 38.487 0.010 0.000 1.113 32 N HN 0.666 nan 8.380 nan 0.000 0.561 33 S N 0.038 115.764 115.700 0.043 0.000 2.580 33 S HA 0.512 4.981 4.470 -0.003 0.000 0.274 33 S C -2.343 172.285 174.600 0.046 0.000 1.329 33 S CA -1.094 57.130 58.200 0.041 0.000 1.036 33 S CB 1.605 64.833 63.200 0.047 0.000 0.919 33 S HN -0.062 nan 8.310 nan 0.000 0.515 34 P HA 0.387 nan 4.420 nan 0.000 0.272 34 P C -0.908 176.420 177.300 0.047 0.000 1.223 34 P CA -0.312 62.801 63.100 0.021 0.000 0.784 34 P CB 0.430 32.131 31.700 0.001 0.000 0.923 35 A N 2.133 124.990 122.820 0.062 0.000 2.312 35 A HA 0.589 4.908 4.320 -0.003 0.000 0.328 35 A C -0.803 176.846 177.584 0.108 0.000 1.158 35 A CA -0.563 51.560 52.037 0.143 0.000 0.821 35 A CB 0.743 19.926 19.000 0.305 0.000 1.170 35 A HN 0.334 nan 8.150 nan 0.000 0.490 36 V N 2.758 122.730 119.914 0.097 0.000 2.326 36 V HA 0.228 4.346 4.120 -0.003 0.000 0.281 36 V C -1.319 174.852 176.094 0.129 0.000 1.015 36 V CA -0.474 61.824 62.300 -0.003 0.000 0.823 36 V CB 0.449 32.109 31.823 -0.273 0.000 1.009 36 V HN 0.704 nan 8.190 nan 0.000 0.436 37 Y N 5.145 125.409 120.300 -0.061 0.000 2.486 37 Y HA 0.434 4.983 4.550 -0.002 0.000 0.348 37 Y C 0.317 176.081 175.900 -0.227 0.000 1.000 37 Y CA -1.047 57.008 58.100 -0.075 0.000 1.253 37 Y CB 0.873 39.349 38.460 0.026 0.000 1.140 37 Y HN 0.468 nan 8.280 nan 0.000 0.526 38 L N 6.239 127.343 121.223 -0.197 0.000 2.259 38 L HA 0.363 4.702 4.340 -0.003 0.000 0.288 38 L C -0.492 176.329 176.870 -0.081 0.000 1.051 38 L CA -0.278 54.335 54.840 -0.378 0.000 0.824 38 L CB 0.361 41.940 42.059 -0.800 0.000 1.206 38 L HN 0.406 nan 8.230 nan 0.000 0.429 39 L N 2.421 123.633 121.223 -0.019 0.000 2.312 39 L HA 0.369 4.707 4.340 -0.003 0.000 0.281 39 L C 0.260 177.282 176.870 0.254 0.000 1.070 39 L CA -0.482 54.282 54.840 -0.126 0.000 0.805 39 L CB 1.228 42.996 42.059 -0.485 0.000 1.174 39 L HN 0.486 nan 8.230 nan 0.000 0.434 40 D N 1.066 121.623 120.400 0.262 0.000 2.411 40 D HA 0.341 4.979 4.640 -0.003 0.000 0.251 40 D C 0.199 176.513 176.300 0.023 0.000 1.201 40 D CA -0.052 54.057 54.000 0.182 0.000 0.996 40 D CB 1.679 42.571 40.800 0.153 0.000 1.101 40 D HN 0.560 nan 8.370 nan 0.000 0.504 41 G N -0.028 108.703 108.800 -0.115 0.000 2.543 41 G HA2 0.212 4.170 3.960 -0.003 0.000 0.290 41 G HA3 0.212 4.170 3.960 -0.003 0.000 0.290 41 G C 0.929 175.695 174.900 -0.223 0.000 1.310 41 G CA -0.399 44.543 45.100 -0.263 0.000 1.025 41 G HN 0.500 nan 8.290 nan 0.000 0.502 42 L N -0.603 120.475 121.223 -0.241 0.000 2.051 42 L HA -0.083 4.256 4.340 -0.003 0.000 0.214 42 L C 2.384 179.165 176.870 -0.147 0.000 1.076 42 L CA 1.749 56.444 54.840 -0.242 0.000 0.758 42 L CB -0.147 41.831 42.059 -0.136 0.000 0.890 42 L HN 0.470 nan 8.230 nan 0.000 0.433 43 R N 0.182 120.654 120.500 -0.048 0.000 2.752 43 R HA 0.331 4.670 4.340 -0.003 0.000 0.279 43 R C 0.364 176.665 176.300 0.001 0.000 1.212 43 R CA 0.218 56.322 56.100 0.006 0.000 1.169 43 R CB -0.408 29.936 30.300 0.073 0.000 1.286 43 R HN 0.397 nan 8.270 nan 0.000 0.564 44 A N 1.671 124.449 122.820 -0.070 0.000 2.573 44 A HA -0.091 4.227 4.320 -0.003 0.000 0.250 44 A C 0.288 177.855 177.584 -0.029 0.000 1.049 44 A CA 0.451 52.451 52.037 -0.063 0.000 0.767 44 A CB 0.109 18.997 19.000 -0.186 0.000 0.965 44 A HN 0.405 nan 8.150 nan 0.000 0.514 45 Q N 1.129 120.938 119.800 0.015 0.000 2.318 45 Q HA 0.200 4.538 4.340 -0.003 0.000 0.222 45 Q C -0.310 175.698 176.000 0.015 0.000 1.003 45 Q CA -0.633 55.186 55.803 0.027 0.000 0.936 45 Q CB 0.668 29.437 28.738 0.052 0.000 1.204 45 Q HN 0.712 nan 8.270 nan 0.000 0.524 46 D N 0.116 120.523 120.400 0.011 0.000 2.349 46 D HA -0.049 4.589 4.640 -0.003 0.000 0.214 46 D C 0.316 176.587 176.300 -0.047 0.000 1.063 46 D CA 0.473 54.473 54.000 -0.000 0.000 0.847 46 D CB 0.284 41.092 40.800 0.013 0.000 0.933 46 D HN 0.497 nan 8.370 nan 0.000 0.513 47 D N -0.880 119.461 120.400 -0.099 0.000 2.652 47 D HA -0.070 4.569 4.640 -0.003 0.000 0.261 47 D C 0.129 176.091 176.300 -0.563 0.000 1.024 47 D CA 0.595 54.382 54.000 -0.355 0.000 0.958 47 D CB -0.260 40.301 40.800 -0.399 0.000 1.113 47 D HN 0.110 nan 8.370 nan 0.000 0.471 48 Y N 0.089 120.460 120.300 0.119 0.000 2.477 48 Y HA 0.316 4.864 4.550 -0.004 0.000 0.347 48 Y C 0.337 176.274 175.900 0.061 0.000 0.981 48 Y CA -1.459 56.716 58.100 0.125 0.000 1.033 48 Y CB 1.171 39.682 38.460 0.084 0.000 1.245 48 Y HN -0.143 nan 8.280 nan 0.000 0.455 49 N N 0.951 119.781 118.700 0.217 0.000 2.454 49 N HA -0.021 4.718 4.740 -0.003 0.000 0.254 49 N C 1.154 176.692 175.510 0.047 0.000 1.228 49 N CA 0.944 54.079 53.050 0.142 0.000 0.900 49 N CB 1.651 40.246 38.487 0.180 0.000 1.089 49 N HN 1.036 nan 8.380 nan 0.000 0.449 50 G N 2.332 111.102 108.800 -0.049 0.000 2.462 50 G HA2 -0.239 3.720 3.960 -0.003 0.000 0.220 50 G HA3 -0.239 3.720 3.960 -0.003 0.000 0.220 50 G C 1.144 175.521 174.900 -0.873 0.000 1.121 50 G CA 0.264 45.102 45.100 -0.437 0.000 0.758 50 G HN 0.771 nan 8.290 nan 0.000 0.559 51 W N 0.288 121.412 121.300 -0.292 0.000 2.388 51 W HA 0.083 4.741 4.660 -0.003 0.000 0.294 51 W C 2.225 178.540 176.519 -0.339 0.000 1.212 51 W CA 0.727 57.925 57.345 -0.245 0.000 1.271 51 W CB 0.078 29.478 29.460 -0.100 0.000 1.126 51 W HN 0.192 nan 8.180 nan 0.000 0.535 52 D N 0.184 120.563 120.400 -0.036 0.000 2.123 52 D HA -0.134 4.505 4.640 -0.003 0.000 0.200 52 D C 1.887 178.089 176.300 -0.162 0.000 0.976 52 D CA 1.309 55.270 54.000 -0.064 0.000 0.831 52 D CB -0.252 40.631 40.800 0.137 0.000 0.974 52 D HN 0.065 nan 8.370 nan 0.000 0.469 53 I N 0.438 120.866 120.570 -0.237 0.000 2.179 53 I HA -0.207 3.962 4.170 -0.003 0.000 0.242 53 I C 1.730 177.629 176.117 -0.364 0.000 1.088 53 I CA 0.976 62.097 61.300 -0.297 0.000 1.357 53 I CB -0.181 37.636 38.000 -0.305 0.000 1.051 53 I HN 0.070 nan 8.210 nan 0.000 0.409 54 N N -0.186 118.179 118.700 -0.557 0.000 2.299 54 N HA 0.044 4.783 4.740 -0.003 0.000 0.187 54 N C 0.442 175.798 175.510 -0.256 0.000 1.099 54 N CA 0.576 53.328 53.050 -0.497 0.000 0.867 54 N CB 0.620 38.525 38.487 -0.971 0.000 0.974 54 N HN 0.437 nan 8.380 nan 0.000 0.477 55 T N -2.164 112.247 114.554 -0.238 0.000 2.865 55 T HA 0.406 4.754 4.350 -0.003 0.000 0.294 55 T C -2.878 171.579 174.700 -0.405 0.000 1.119 55 T CA -1.569 60.380 62.100 -0.251 0.000 1.007 55 T CB 2.785 71.572 68.868 -0.135 0.000 1.225 55 T HN -0.240 nan 8.240 nan 0.000 0.515 56 P HA 0.342 nan 4.420 nan 0.000 0.236 56 P C 1.159 177.909 177.300 -0.915 0.000 1.749 56 P CA -0.298 62.384 63.100 -0.697 0.000 0.994 56 P CB -0.450 30.837 31.700 -0.689 0.000 1.599 57 A N 0.304 122.683 122.820 -0.735 0.000 1.915 57 A HA -0.251 4.067 4.320 -0.003 0.000 0.220 57 A C 1.726 179.239 177.584 -0.118 0.000 1.198 57 A CA 1.677 53.490 52.037 -0.372 0.000 0.647 57 A CB -1.670 17.099 19.000 -0.385 0.000 0.825 57 A HN 0.137 nan 8.150 nan 0.000 0.456 58 F N -0.249 119.664 119.950 -0.061 0.000 2.134 58 F HA -0.115 4.411 4.527 -0.001 0.000 0.299 58 F C 2.356 178.192 175.800 0.061 0.000 1.097 58 F CA 1.537 59.538 58.000 0.003 0.000 1.264 58 F CB -0.770 38.196 39.000 -0.057 0.000 1.001 58 F HN 0.513 nan 8.300 nan 0.000 0.479 59 E N -0.476 119.814 120.200 0.151 0.000 2.038 59 E HA -0.245 4.104 4.350 -0.003 0.000 0.195 59 E C 2.162 178.900 176.600 0.231 0.000 1.000 59 E CA 1.873 58.341 56.400 0.114 0.000 0.803 59 E CB -0.419 29.265 29.700 -0.026 0.000 0.750 59 E HN 0.333 nan 8.360 nan 0.000 0.448 60 W N -0.320 121.036 121.300 0.092 0.000 2.350 60 W HA -0.141 4.519 4.660 -0.002 0.000 0.289 60 W C 1.419 177.838 176.519 -0.167 0.000 1.215 60 W CA 0.828 58.146 57.345 -0.045 0.000 1.236 60 W CB -0.851 28.563 29.460 -0.076 0.000 1.130 60 W HN 0.278 nan 8.180 nan 0.000 0.541 61 Y N -2.303 118.147 120.300 0.250 0.000 2.458 61 Y HA 0.067 4.615 4.550 -0.003 0.000 0.256 61 Y C 0.509 176.500 175.900 0.150 0.000 1.159 61 Y CA -0.740 57.443 58.100 0.139 0.000 1.261 61 Y CB -0.877 37.622 38.460 0.066 0.000 1.119 61 Y HN -0.294 nan 8.280 nan 0.000 0.524 62 Y N 2.059 122.453 120.300 0.156 0.000 2.511 62 Y HA 0.063 4.612 4.550 -0.002 0.000 0.332 62 Y C 1.021 176.946 175.900 0.043 0.000 1.177 62 Y CA -0.282 57.869 58.100 0.085 0.000 1.422 62 Y CB 0.177 38.673 38.460 0.060 0.000 1.271 62 Y HN 0.363 nan 8.280 nan 0.000 0.550 63 Q N 1.890 121.306 119.800 -0.640 0.000 2.481 63 Q HA -0.266 4.073 4.340 -0.003 0.000 0.258 63 Q C 1.102 176.968 176.000 -0.224 0.000 0.961 63 Q CA 0.967 56.441 55.803 -0.549 0.000 1.121 63 Q CB -1.700 26.625 28.738 -0.688 0.000 1.503 63 Q HN 0.813 nan 8.270 nan 0.000 0.544 64 S N -1.962 113.676 115.700 -0.103 0.000 2.558 64 S HA 0.297 4.766 4.470 -0.003 0.000 0.217 64 S C 1.425 176.009 174.600 -0.027 0.000 0.975 64 S CA 0.744 58.911 58.200 -0.055 0.000 0.912 64 S CB 0.832 64.036 63.200 0.007 0.000 0.776 64 S HN 1.012 nan 8.310 nan 0.000 0.526 65 G N 0.757 109.537 108.800 -0.033 0.000 2.148 65 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.254 65 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.254 65 G C -0.178 174.731 174.900 0.015 0.000 0.981 65 G CA 0.460 45.551 45.100 -0.015 0.000 0.670 65 G HN 0.566 nan 8.290 nan 0.000 0.528 66 L N 1.017 122.267 121.223 0.045 0.000 2.341 66 L HA 0.594 4.932 4.340 -0.003 0.000 0.278 66 L C 0.368 177.265 176.870 0.045 0.000 1.005 66 L CA -0.853 54.018 54.840 0.051 0.000 0.818 66 L CB 2.128 44.233 42.059 0.076 0.000 1.259 66 L HN 0.065 nan 8.230 nan 0.000 0.418 67 S N 3.520 119.245 115.700 0.041 0.000 2.528 67 S HA 0.449 4.917 4.470 -0.003 0.000 0.277 67 S C -0.071 174.538 174.600 0.016 0.000 1.297 67 S CA -0.427 57.790 58.200 0.027 0.000 1.052 67 S CB 0.532 63.832 63.200 0.167 0.000 0.917 67 S HN 0.222 nan 8.310 nan 0.000 0.492 68 I N 3.946 124.499 120.570 -0.029 0.000 2.336 68 I HA 0.359 4.528 4.170 -0.003 0.000 0.292 68 I C -0.282 175.904 176.117 0.115 0.000 0.991 68 I CA -0.613 60.679 61.300 -0.014 0.000 1.227 68 I CB 1.136 39.133 38.000 -0.006 0.000 1.366 68 I HN 0.236 nan 8.210 nan 0.000 0.466 69 V N 7.671 127.613 119.914 0.047 0.000 2.407 69 V HA 0.443 4.562 4.120 -0.003 0.000 0.291 69 V C 0.090 176.137 176.094 -0.079 0.000 1.018 69 V CA -0.494 61.826 62.300 0.033 0.000 0.842 69 V CB 1.685 33.373 31.823 -0.225 0.000 0.996 69 V HN 0.588 nan 8.190 nan 0.000 0.426 70 M N 7.809 127.431 119.600 0.038 0.000 2.027 70 M HA 0.371 4.849 4.480 -0.003 0.000 0.329 70 M C -2.722 173.606 176.300 0.048 0.000 0.971 70 M CA -1.677 53.641 55.300 0.030 0.000 0.933 70 M CB 1.916 34.581 32.600 0.109 0.000 1.392 70 M HN 0.310 nan 8.290 nan 0.000 0.394 71 P HA 0.122 nan 4.420 nan 0.000 0.269 71 P C -0.580 176.802 177.300 0.136 0.000 1.209 71 P CA -0.192 63.002 63.100 0.156 0.000 0.776 71 P CB 0.942 32.836 31.700 0.323 0.000 0.876 72 V N 2.507 122.490 119.914 0.115 0.000 2.435 72 V HA 0.714 4.833 4.120 -0.003 0.000 0.290 72 V C 0.845 177.003 176.094 0.106 0.000 1.030 72 V CA 0.809 63.149 62.300 0.066 0.000 0.881 72 V CB 0.484 32.291 31.823 -0.025 0.000 0.983 72 V HN 1.119 nan 8.190 nan 0.000 0.445 73 G N 3.344 112.157 108.800 0.023 0.000 2.582 73 G HA2 0.420 4.378 3.960 -0.003 0.000 0.222 73 G HA3 0.420 4.378 3.960 -0.003 0.000 0.222 73 G C 0.517 175.231 174.900 -0.310 0.000 1.311 73 G CA -0.318 44.779 45.100 -0.004 0.000 0.915 73 G HN 2.208 nan 8.290 nan 0.000 0.528 74 G N -0.959 107.686 108.800 -0.259 0.000 2.256 74 G HA2 0.102 4.060 3.960 -0.003 0.000 0.272 74 G HA3 0.102 4.060 3.960 -0.003 0.000 0.272 74 G C 0.460 174.868 174.900 -0.820 0.000 1.076 74 G CA 1.590 46.142 45.100 -0.913 0.000 0.882 74 G HN 1.844 nan 8.290 nan 0.000 0.497 75 Q N -0.457 119.122 119.800 -0.369 0.000 2.283 75 Q HA 0.366 4.704 4.340 -0.003 0.000 0.301 75 Q C 1.279 177.031 176.000 -0.413 0.000 1.063 75 Q CA 0.955 56.570 55.803 -0.313 0.000 0.952 75 Q CB 0.084 28.766 28.738 -0.093 0.000 1.166 75 Q HN 0.952 nan 8.270 nan 0.000 0.381 76 S N 1.172 116.657 115.700 -0.358 0.000 3.127 76 S HA -0.236 4.232 4.470 -0.003 0.000 0.281 76 S C 0.882 175.473 174.600 -0.014 0.000 1.293 76 S CA 1.137 59.222 58.200 -0.192 0.000 1.156 76 S CB -1.711 61.432 63.200 -0.095 0.000 1.389 76 S HN 0.944 nan 8.310 nan 0.000 0.672 77 S N 0.072 115.554 115.700 -0.364 0.000 2.461 77 S HA 0.129 4.598 4.470 -0.003 0.000 0.228 77 S C 0.842 175.544 174.600 0.171 0.000 1.005 77 S CA 0.774 58.852 58.200 -0.203 0.000 0.942 77 S CB -0.669 61.704 63.200 -1.378 0.000 0.776 77 S HN 0.724 nan 8.310 nan 0.000 0.514 78 F N -0.061 119.711 119.950 -0.298 0.000 3.084 78 F HA -0.254 4.272 4.527 -0.002 0.000 0.286 78 F C 0.046 175.868 175.800 0.036 0.000 0.855 78 F CA 0.333 58.272 58.000 -0.102 0.000 1.091 78 F CB -2.882 36.105 39.000 -0.021 0.000 1.177 78 F HN 0.226 nan 8.300 nan 0.000 0.542 79 Y N -1.454 118.794 120.300 -0.087 0.000 3.086 79 Y HA -0.270 4.279 4.550 -0.003 0.000 0.214 79 Y C 0.990 177.065 175.900 0.292 0.000 1.174 79 Y CA 0.922 59.006 58.100 -0.027 0.000 1.167 79 Y CB -1.584 36.852 38.460 -0.039 0.000 1.285 79 Y HN 0.305 nan 8.280 nan 0.000 0.562 80 S N -0.430 115.554 115.700 0.475 0.000 2.681 80 S HA 0.477 4.945 4.470 -0.003 0.000 0.299 80 S C -0.313 174.630 174.600 0.571 0.000 1.113 80 S CA -0.988 57.533 58.200 0.534 0.000 1.013 80 S CB 0.971 64.523 63.200 0.587 0.000 1.076 80 S HN 0.184 nan 8.310 nan 0.000 0.534 81 D N 2.269 122.920 120.400 0.419 0.000 2.336 81 D HA 0.249 4.888 4.640 -0.003 0.000 0.249 81 D C -0.922 175.594 176.300 0.360 0.000 1.213 81 D CA 0.105 54.309 54.000 0.339 0.000 0.870 81 D CB 0.211 41.127 40.800 0.193 0.000 1.076 81 D HN 0.331 nan 8.370 nan 0.000 0.483 82 W N 2.160 123.509 121.300 0.082 0.000 2.303 82 W HA 0.140 4.799 4.660 -0.002 0.000 0.334 82 W C 1.135 177.665 176.519 0.019 0.000 1.197 82 W CA -0.675 56.678 57.345 0.013 0.000 1.262 82 W CB 0.020 29.532 29.460 0.087 0.000 1.153 82 W HN 0.474 nan 8.180 nan 0.000 0.596 83 Y N 0.841 121.280 120.300 0.232 0.000 2.145 83 Y HA -0.134 4.415 4.550 -0.003 0.000 0.286 83 Y C 1.424 177.428 175.900 0.174 0.000 1.145 83 Y CA 1.204 59.401 58.100 0.162 0.000 1.148 83 Y CB -0.597 37.921 38.460 0.096 0.000 0.981 83 Y HN 0.077 nan 8.280 nan 0.000 0.507 84 S N -1.167 114.767 115.700 0.390 0.000 2.671 84 S HA 0.446 4.915 4.470 -0.003 0.000 0.299 84 S C -2.720 172.056 174.600 0.293 0.000 1.116 84 S CA -1.462 56.908 58.200 0.282 0.000 0.912 84 S CB 1.798 65.133 63.200 0.225 0.000 1.130 84 S HN -0.271 nan 8.310 nan 0.000 0.501 85 P HA 0.093 nan 4.420 nan 0.000 0.264 85 P C -1.236 176.098 177.300 0.056 0.000 1.179 85 P CA 0.072 63.204 63.100 0.054 0.000 0.763 85 P CB 0.162 31.871 31.700 0.015 0.000 0.806 86 A N 3.187 125.847 122.820 -0.267 0.000 2.666 86 A HA 0.286 4.604 4.320 -0.003 0.000 0.312 86 A C -0.068 177.405 177.584 -0.185 0.000 1.471 86 A CA -0.220 51.517 52.037 -0.501 0.000 1.134 86 A CB -0.735 17.121 19.000 -1.907 0.000 1.129 86 A HN 0.558 nan 8.150 nan 0.000 0.539 87 c N 2.642 121.223 118.600 -0.033 0.000 2.255 87 c HA 0.769 5.337 4.570 -0.003 0.000 0.326 87 c C 1.188 175.039 174.090 -0.398 0.000 1.258 87 c CA -0.090 56.145 56.329 -0.157 0.000 1.676 87 c CB 0.127 42.600 42.510 -0.062 0.000 2.314 87 c HN 0.986 nan 8.230 nan 0.000 0.509 88 G N 2.170 110.540 108.800 -0.716 0.000 3.176 88 G HA2 0.459 4.417 3.960 -0.003 0.000 0.272 88 G HA3 0.459 4.417 3.960 -0.003 0.000 0.272 88 G C 0.393 175.035 174.900 -0.429 0.000 1.349 88 G CA -0.262 44.285 45.100 -0.923 0.000 0.953 88 G HN 0.391 nan 8.290 nan 0.000 0.559 89 K N -0.127 120.088 120.400 -0.309 0.000 2.113 89 K HA -0.055 4.263 4.320 -0.003 0.000 0.208 89 K C 2.506 179.032 176.600 -0.123 0.000 1.047 89 K CA 1.864 58.059 56.287 -0.153 0.000 0.928 89 K CB -0.692 31.755 32.500 -0.087 0.000 0.716 89 K HN 0.435 nan 8.250 nan 0.000 0.446 90 A N -0.815 121.927 122.820 -0.131 0.000 2.123 90 A HA 0.392 4.711 4.320 -0.003 0.000 0.214 90 A C 0.920 178.455 177.584 -0.082 0.000 1.152 90 A CA 1.188 53.180 52.037 -0.076 0.000 0.728 90 A CB -0.064 18.916 19.000 -0.033 0.000 0.814 90 A HN 0.373 nan 8.150 nan 0.000 0.464 91 G N -2.469 106.257 108.800 -0.124 0.000 2.325 91 G HA2 0.199 4.157 3.960 -0.003 0.000 0.285 91 G HA3 0.199 4.157 3.960 -0.003 0.000 0.285 91 G C -0.864 173.958 174.900 -0.130 0.000 1.303 91 G CA -0.375 44.663 45.100 -0.104 0.000 0.970 91 G HN 0.587 nan 8.290 nan 0.000 0.490 92 c N -0.055 118.484 118.600 -0.101 0.000 2.376 92 c HA 0.882 5.450 4.570 -0.003 0.000 0.335 92 c C 0.343 174.361 174.090 -0.120 0.000 1.229 92 c CA -0.307 55.953 56.329 -0.116 0.000 1.867 92 c CB 0.992 43.452 42.510 -0.083 0.000 2.319 92 c HN 0.810 nan 8.230 nan 0.000 0.515 93 Q N 0.248 119.932 119.800 -0.194 0.000 2.423 93 Q HA 0.442 4.781 4.340 -0.003 0.000 0.278 93 Q C -0.947 174.890 176.000 -0.273 0.000 1.097 93 Q CA -0.272 55.408 55.803 -0.205 0.000 0.809 93 Q CB 2.181 30.806 28.738 -0.189 0.000 1.391 93 Q HN 0.753 nan 8.270 nan 0.000 0.428 94 T N 2.575 117.034 114.554 -0.159 0.000 2.761 94 T HA 0.255 4.603 4.350 -0.003 0.000 0.296 94 T C -1.153 173.516 174.700 -0.052 0.000 0.934 94 T CA 0.050 62.078 62.100 -0.121 0.000 1.091 94 T CB 0.037 68.856 68.868 -0.081 0.000 0.896 94 T HN 0.219 nan 8.240 nan 0.000 0.515 95 Y N 3.457 123.585 120.300 -0.286 0.000 2.417 95 Y HA 0.370 4.919 4.550 -0.003 0.000 0.336 95 Y C 0.743 176.561 175.900 -0.138 0.000 0.961 95 Y CA -1.495 56.400 58.100 -0.342 0.000 1.215 95 Y CB 0.891 38.868 38.460 -0.806 0.000 1.120 95 Y HN 0.395 nan 8.280 nan 0.000 0.499 96 K N 3.629 123.954 120.400 -0.126 0.000 3.206 96 K HA 0.089 4.408 4.320 -0.003 0.000 0.180 96 K C 0.229 176.826 176.600 -0.005 0.000 1.088 96 K CA -0.200 56.096 56.287 0.013 0.000 0.872 96 K CB -0.029 32.473 32.500 0.004 0.000 0.976 96 K HN 0.700 nan 8.250 nan 0.000 0.564 97 W N 0.838 122.204 121.300 0.111 0.000 2.467 97 W HA -0.065 4.593 4.660 -0.003 0.000 0.275 97 W C 2.029 178.705 176.519 0.261 0.000 1.239 97 W CA 0.747 58.205 57.345 0.189 0.000 1.266 97 W CB 0.294 29.836 29.460 0.137 0.000 1.112 97 W HN 0.488 nan 8.180 nan 0.000 0.576 98 E N -0.224 120.224 120.200 0.413 0.000 2.106 98 E HA -0.175 4.173 4.350 -0.003 0.000 0.192 98 E C 1.945 178.658 176.600 0.189 0.000 0.984 98 E CA 1.914 58.488 56.400 0.289 0.000 0.806 98 E CB -0.161 29.691 29.700 0.253 0.000 0.750 98 E HN 0.020 nan 8.360 nan 0.000 0.458 99 T N 0.459 115.121 114.554 0.180 0.000 2.708 99 T HA -0.174 4.174 4.350 -0.003 0.000 0.266 99 T C 1.349 176.132 174.700 0.137 0.000 1.037 99 T CA 1.370 63.546 62.100 0.127 0.000 1.146 99 T CB -0.469 68.463 68.868 0.107 0.000 0.865 99 T HN 0.262 nan 8.240 nan 0.000 0.435 100 F N 1.633 121.586 119.950 0.006 0.000 2.075 100 F HA -0.011 4.514 4.527 -0.003 0.000 0.297 100 F C 1.916 177.770 175.800 0.090 0.000 1.113 100 F CA 1.221 59.209 58.000 -0.020 0.000 1.218 100 F CB -0.518 38.384 39.000 -0.163 0.000 0.984 100 F HN 0.050 nan 8.300 nan 0.000 0.472 101 L N -0.273 121.047 121.223 0.161 0.000 2.291 101 L HA -0.117 4.222 4.340 -0.003 0.000 0.214 101 L C 1.956 178.915 176.870 0.149 0.000 1.120 101 L CA 1.620 56.574 54.840 0.189 0.000 0.799 101 L CB -0.811 41.490 42.059 0.404 0.000 0.925 101 L HN 0.383 nan 8.230 nan 0.000 0.446 102 T N -5.978 108.587 114.554 0.018 0.000 3.044 102 T HA 0.160 4.509 4.350 -0.003 0.000 0.260 102 T C 1.146 175.793 174.700 -0.088 0.000 1.019 102 T CA 0.386 62.418 62.100 -0.113 0.000 0.921 102 T CB 0.497 69.098 68.868 -0.445 0.000 1.053 102 T HN 0.352 nan 8.240 nan 0.000 0.533 103 S N 1.065 116.731 115.700 -0.056 0.000 4.471 103 S HA 0.151 4.620 4.470 -0.003 0.000 0.191 103 S C 1.413 175.986 174.600 -0.043 0.000 1.128 103 S CA 0.073 58.254 58.200 -0.032 0.000 1.153 103 S CB -0.134 63.071 63.200 0.008 0.000 1.583 103 S HN 0.302 nan 8.310 nan 0.000 0.590 104 E N 1.659 121.830 120.200 -0.047 0.000 2.058 104 E HA -0.109 4.239 4.350 -0.003 0.000 0.194 104 E C 1.989 178.506 176.600 -0.137 0.000 0.997 104 E CA 1.548 57.927 56.400 -0.035 0.000 0.801 104 E CB -0.322 29.416 29.700 0.063 0.000 0.746 104 E HN 0.358 nan 8.360 nan 0.000 0.450 105 L N 1.438 122.394 121.223 -0.445 0.000 2.023 105 L HA -0.048 4.291 4.340 -0.003 0.000 0.205 105 L C -0.974 175.835 176.870 -0.101 0.000 1.073 105 L CA 1.759 56.309 54.840 -0.484 0.000 0.745 105 L CB -0.958 40.565 42.059 -0.894 0.000 0.900 105 L HN 0.005 nan 8.230 nan 0.000 0.435 106 P HA -0.196 nan 4.420 nan 0.000 0.217 106 P C 1.384 178.693 177.300 0.015 0.000 1.150 106 P CA 1.545 64.662 63.100 0.027 0.000 0.832 106 P CB -0.078 31.601 31.700 -0.035 0.000 0.787 107 Q N -1.573 118.233 119.800 0.009 0.000 2.079 107 Q HA -0.170 4.168 4.340 -0.003 0.000 0.200 107 Q C 2.229 178.254 176.000 0.041 0.000 0.974 107 Q CA 1.377 57.188 55.803 0.013 0.000 0.840 107 Q CB -0.673 28.074 28.738 0.016 0.000 0.898 107 Q HN 0.265 nan 8.270 nan 0.000 0.430 108 W N 1.292 122.530 121.300 -0.104 0.000 2.355 108 W HA -0.158 4.500 4.660 -0.004 0.000 0.309 108 W C 1.618 178.055 176.519 -0.136 0.000 1.206 108 W CA 1.179 58.460 57.345 -0.107 0.000 1.284 108 W CB -0.070 29.324 29.460 -0.110 0.000 1.145 108 W HN 0.030 nan 8.180 nan 0.000 0.502 109 L N -0.022 121.345 121.223 0.240 0.000 2.093 109 L HA -0.230 4.109 4.340 -0.003 0.000 0.208 109 L C 2.818 179.638 176.870 -0.083 0.000 1.085 109 L CA 1.576 56.454 54.840 0.062 0.000 0.755 109 L CB -1.110 40.971 42.059 0.036 0.000 0.904 109 L HN 0.049 nan 8.230 nan 0.000 0.435 110 S N -0.036 115.631 115.700 -0.055 0.000 2.345 110 S HA -0.177 4.291 4.470 -0.003 0.000 0.220 110 S C 2.181 176.696 174.600 -0.141 0.000 1.031 110 S CA 1.210 59.366 58.200 -0.073 0.000 0.996 110 S CB -0.136 63.035 63.200 -0.050 0.000 0.882 110 S HN 0.394 nan 8.310 nan 0.000 0.445 111 A N 1.830 124.534 122.820 -0.193 0.000 1.902 111 A HA -0.061 4.258 4.320 -0.003 0.000 0.217 111 A C 2.097 179.464 177.584 -0.361 0.000 1.181 111 A CA 1.691 53.579 52.037 -0.249 0.000 0.623 111 A CB -0.666 18.176 19.000 -0.263 0.000 0.818 111 A HN 0.715 nan 8.150 nan 0.000 0.443 112 N N -1.733 116.613 118.700 -0.589 0.000 2.356 112 N HA 0.046 4.785 4.740 -0.003 0.000 0.178 112 N C 0.645 175.894 175.510 -0.435 0.000 1.075 112 N CA 0.305 52.921 53.050 -0.724 0.000 0.889 112 N CB 0.350 37.830 38.487 -1.678 0.000 0.999 112 N HN 0.262 nan 8.380 nan 0.000 0.464 113 R N -0.186 120.133 120.500 -0.302 0.000 2.538 113 R HA 0.272 4.610 4.340 -0.003 0.000 0.372 113 R C 0.271 176.562 176.300 -0.015 0.000 0.950 113 R CA 0.044 56.076 56.100 -0.114 0.000 1.168 113 R CB 0.305 30.523 30.300 -0.137 0.000 1.542 113 R HN 0.028 nan 8.270 nan 0.000 0.536 114 A N 0.729 123.515 122.820 -0.057 0.000 2.816 114 A HA -0.181 4.138 4.320 -0.003 0.000 0.270 114 A C 0.423 178.027 177.584 0.034 0.000 1.413 114 A CA 0.973 53.002 52.037 -0.013 0.000 0.866 114 A CB -2.220 16.780 19.000 -0.000 0.000 1.032 114 A HN 0.017 nan 8.150 nan 0.000 0.642 115 V N 0.839 120.785 119.914 0.055 0.000 2.521 115 V HA 0.149 4.268 4.120 -0.003 0.000 0.286 115 V C 1.049 177.173 176.094 0.051 0.000 1.034 115 V CA 0.560 62.922 62.300 0.103 0.000 1.045 115 V CB 1.172 33.093 31.823 0.163 0.000 0.974 115 V HN 0.560 nan 8.190 nan 0.000 0.480 116 K N 7.957 128.383 120.400 0.044 0.000 2.436 116 K HA 0.091 4.410 4.320 -0.003 0.000 0.282 116 K C -1.515 175.076 176.600 -0.014 0.000 1.044 116 K CA -0.972 55.319 56.287 0.007 0.000 1.028 116 K CB 0.796 33.296 32.500 0.001 0.000 0.919 116 K HN 0.412 nan 8.250 nan 0.000 0.474 117 P HA -0.033 nan 4.420 nan 0.000 0.236 117 P C -0.168 177.041 177.300 -0.151 0.000 1.177 117 P CA 0.540 63.593 63.100 -0.077 0.000 0.773 117 P CB 0.196 31.858 31.700 -0.062 0.000 0.878 118 T N -5.398 109.084 114.554 -0.120 0.000 2.940 118 T HA 0.590 4.939 4.350 -0.003 0.000 0.288 118 T C 0.733 175.358 174.700 -0.125 0.000 1.045 118 T CA -0.226 61.789 62.100 -0.142 0.000 1.018 118 T CB 1.092 69.910 68.868 -0.083 0.000 1.151 118 T HN 0.110 nan 8.240 nan 0.000 0.529 119 G N 0.917 109.647 108.800 -0.117 0.000 2.272 119 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.280 119 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.280 119 G C 0.031 174.891 174.900 -0.067 0.000 1.067 119 G CA 0.127 45.192 45.100 -0.059 0.000 0.902 119 G HN 0.917 nan 8.290 nan 0.000 0.500 120 S N -0.761 114.853 115.700 -0.142 0.000 2.690 120 S HA 0.898 5.366 4.470 -0.003 0.000 0.291 120 S C 0.573 175.226 174.600 0.088 0.000 1.138 120 S CA 0.091 58.220 58.200 -0.117 0.000 1.013 120 S CB 1.864 64.809 63.200 -0.424 0.000 1.053 120 S HN 1.596 nan 8.310 nan 0.000 0.539 121 A N 0.624 123.504 122.820 0.100 0.000 2.337 121 A HA 0.859 5.177 4.320 -0.003 0.000 0.331 121 A C -0.616 177.061 177.584 0.154 0.000 1.137 121 A CA -0.756 51.371 52.037 0.151 0.000 0.807 121 A CB 1.004 19.916 19.000 -0.147 0.000 1.250 121 A HN 0.981 nan 8.150 nan 0.000 0.468 122 A N 1.396 124.217 122.820 0.003 0.000 2.330 122 A HA 0.721 5.039 4.320 -0.003 0.000 0.313 122 A C -0.828 176.689 177.584 -0.111 0.000 1.124 122 A CA -0.312 51.600 52.037 -0.207 0.000 0.774 122 A CB 0.420 19.030 19.000 -0.651 0.000 1.198 122 A HN 0.698 nan 8.150 nan 0.000 0.465 123 I N 2.490 122.981 120.570 -0.133 0.000 2.418 123 I HA 0.568 4.736 4.170 -0.003 0.000 0.287 123 I C 0.546 176.642 176.117 -0.035 0.000 1.008 123 I CA -0.338 60.901 61.300 -0.102 0.000 1.104 123 I CB 2.247 40.106 38.000 -0.234 0.000 1.264 123 I HN 0.731 nan 8.210 nan 0.000 0.438 124 G N 6.192 115.008 108.800 0.027 0.000 2.519 124 G HA2 0.778 4.736 3.960 -0.003 0.000 0.307 124 G HA3 0.778 4.736 3.960 -0.003 0.000 0.307 124 G C -1.163 173.743 174.900 0.010 0.000 1.266 124 G CA -0.629 44.507 45.100 0.061 0.000 0.970 124 G HN 0.560 nan 8.290 nan 0.000 0.481 125 L N 0.485 121.611 121.223 -0.162 0.000 2.319 125 L HA 0.895 5.233 4.340 -0.003 0.000 0.267 125 L C 0.846 177.401 176.870 -0.525 0.000 1.011 125 L CA -0.156 54.353 54.840 -0.551 0.000 0.818 125 L CB 1.644 42.853 42.059 -1.416 0.000 1.316 125 L HN 1.016 nan 8.230 nan 0.000 0.432 126 S N 1.757 117.187 115.700 -0.450 0.000 3.949 126 S HA -0.382 4.086 4.470 -0.003 0.000 0.626 126 S C 1.255 175.780 174.600 -0.125 0.000 2.168 126 S CA 1.789 59.877 58.200 -0.186 0.000 4.124 126 S CB -1.251 61.768 63.200 -0.302 0.000 0.220 126 S HN 1.291 nan 8.310 nan 0.000 0.750 127 M N 1.557 121.014 119.600 -0.239 0.000 2.143 127 M HA -0.123 4.356 4.480 -0.003 0.000 0.258 127 M C 1.835 177.994 176.300 -0.235 0.000 1.071 127 M CA 3.025 58.037 55.300 -0.480 0.000 1.088 127 M CB -0.836 31.116 32.600 -1.081 0.000 1.360 127 M HN 0.780 nan 8.290 nan 0.000 0.404 128 A N -0.039 122.701 122.820 -0.133 0.000 2.169 128 A HA 0.247 4.565 4.320 -0.003 0.000 0.212 128 A C 2.190 179.789 177.584 0.025 0.000 1.153 128 A CA 0.861 52.926 52.037 0.046 0.000 0.756 128 A CB -1.101 17.974 19.000 0.126 0.000 0.813 128 A HN 0.681 nan 8.150 nan 0.000 0.471 129 G N 0.744 109.538 108.800 -0.009 0.000 2.433 129 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.216 129 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.216 129 G C 1.997 176.915 174.900 0.031 0.000 1.186 129 G CA 1.683 46.787 45.100 0.007 0.000 0.779 129 G HN 0.805 nan 8.290 nan 0.000 0.543 130 S N 0.794 116.550 115.700 0.094 0.000 2.382 130 S HA -0.105 4.364 4.470 -0.003 0.000 0.228 130 S C 2.442 177.130 174.600 0.146 0.000 1.027 130 S CA 1.804 60.078 58.200 0.123 0.000 0.991 130 S CB -0.505 62.827 63.200 0.221 0.000 0.823 130 S HN 0.268 nan 8.310 nan 0.000 0.469 131 S N 2.880 118.695 115.700 0.191 0.000 2.368 131 S HA 0.030 4.499 4.470 -0.003 0.000 0.225 131 S C 2.353 176.993 174.600 0.067 0.000 1.030 131 S CA 1.060 59.379 58.200 0.197 0.000 0.999 131 S CB -1.000 62.363 63.200 0.272 0.000 0.844 131 S HN 0.813 nan 8.310 nan 0.000 0.459 132 A N 1.907 124.721 122.820 -0.009 0.000 1.892 132 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 132 A C 2.201 179.742 177.584 -0.070 0.000 1.188 132 A CA 1.692 53.663 52.037 -0.110 0.000 0.631 132 A CB -0.670 18.275 19.000 -0.090 0.000 0.822 132 A HN 0.468 nan 8.150 nan 0.000 0.447 133 M N -0.806 118.788 119.600 -0.011 0.000 2.175 133 M HA -0.090 4.389 4.480 -0.003 0.000 0.264 133 M C 1.832 178.176 176.300 0.073 0.000 1.063 133 M CA 1.076 56.387 55.300 0.018 0.000 1.119 133 M CB -0.375 32.222 32.600 -0.006 0.000 1.377 133 M HN 0.312 nan 8.290 nan 0.000 0.415 134 I N 0.450 121.094 120.570 0.123 0.000 2.394 134 I HA -0.218 3.951 4.170 -0.003 0.000 0.251 134 I C 2.250 178.555 176.117 0.314 0.000 1.136 134 I CA 1.392 62.834 61.300 0.236 0.000 1.425 134 I CB -1.228 36.936 38.000 0.273 0.000 1.079 134 I HN 0.329 nan 8.210 nan 0.000 0.425 135 L N 0.597 121.930 121.223 0.183 0.000 2.046 135 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 135 L C 2.719 179.773 176.870 0.307 0.000 1.077 135 L CA 1.446 56.417 54.840 0.218 0.000 0.747 135 L CB -0.649 41.277 42.059 -0.223 0.000 0.896 135 L HN 0.180 nan 8.230 nan 0.000 0.432 136 A N -0.252 122.658 122.820 0.150 0.000 1.968 136 A HA -0.056 4.263 4.320 -0.003 0.000 0.217 136 A C 2.535 180.184 177.584 0.107 0.000 1.169 136 A CA 1.323 53.471 52.037 0.186 0.000 0.638 136 A CB -0.592 18.481 19.000 0.122 0.000 0.812 136 A HN 0.375 nan 8.150 nan 0.000 0.446 137 A N -1.180 121.655 122.820 0.025 0.000 1.883 137 A HA -0.128 4.191 4.320 -0.003 0.000 0.217 137 A C 1.968 179.353 177.584 -0.331 0.000 1.186 137 A CA 1.812 53.728 52.037 -0.203 0.000 0.624 137 A CB -0.682 18.084 19.000 -0.389 0.000 0.822 137 A HN 0.623 nan 8.150 nan 0.000 0.444 138 Y N -1.984 118.322 120.300 0.010 0.000 2.481 138 Y HA 0.163 4.712 4.550 -0.003 0.000 0.258 138 Y C 0.783 176.424 175.900 -0.431 0.000 1.103 138 Y CA 0.312 58.294 58.100 -0.197 0.000 1.287 138 Y CB 0.398 38.715 38.460 -0.239 0.000 1.108 138 Y HN 0.409 nan 8.280 nan 0.000 0.529 139 H N 0.394 119.608 119.070 0.240 0.000 2.535 139 H HA 0.216 4.771 4.556 -0.002 0.000 0.232 139 H C -2.049 173.365 175.328 0.144 0.000 1.405 139 H CA -1.502 54.659 56.048 0.190 0.000 1.224 139 H CB 0.576 30.483 29.762 0.242 0.000 1.763 139 H HN 0.176 nan 8.280 nan 0.000 0.529 140 P HA -0.142 nan 4.420 nan 0.000 0.223 140 P C 1.618 178.961 177.300 0.071 0.000 1.151 140 P CA 0.871 64.037 63.100 0.109 0.000 0.787 140 P CB 0.673 32.406 31.700 0.054 0.000 0.788 141 Q N 0.007 119.837 119.800 0.049 0.000 2.050 141 Q HA -0.208 4.131 4.340 -0.003 0.000 0.202 141 Q C 2.544 178.510 176.000 -0.058 0.000 0.980 141 Q CA 1.534 57.340 55.803 0.004 0.000 0.840 141 Q CB -0.199 28.542 28.738 0.006 0.000 0.898 141 Q HN 0.258 nan 8.270 nan 0.000 0.424 142 Q N -0.840 118.892 119.800 -0.113 0.000 2.020 142 Q HA -0.089 4.250 4.340 -0.003 0.000 0.198 142 Q C -0.443 175.258 176.000 -0.498 0.000 0.974 142 Q CA 0.807 56.377 55.803 -0.389 0.000 0.829 142 Q CB 0.229 28.611 28.738 -0.592 0.000 0.894 142 Q HN 0.142 nan 8.270 nan 0.000 0.433 143 F N 1.298 121.235 119.950 -0.021 0.000 2.308 143 F HA 0.238 4.763 4.527 -0.003 0.000 0.370 143 F C 0.665 176.480 175.800 0.026 0.000 1.100 143 F CA -0.838 57.146 58.000 -0.028 0.000 1.108 143 F CB 0.990 39.974 39.000 -0.027 0.000 1.293 143 F HN 0.153 nan 8.300 nan 0.000 0.478 144 I N 0.000 120.681 120.570 0.185 0.000 3.883 144 I HA 0.264 4.432 4.170 -0.003 0.000 0.326 144 I C -0.808 175.432 176.117 0.206 0.000 1.283 144 I CA 0.090 61.481 61.300 0.152 0.000 1.161 144 I CB 0.178 38.239 38.000 0.102 0.000 1.012 144 I HN 0.346 nan 8.210 nan 0.000 0.421 145 Y N 1.988 122.341 120.300 0.089 0.000 2.470 145 Y HA 0.754 5.303 4.550 -0.002 0.000 0.341 145 Y C -1.329 174.594 175.900 0.038 0.000 1.021 145 Y CA -1.584 56.550 58.100 0.056 0.000 1.025 145 Y CB 1.936 40.421 38.460 0.042 0.000 1.266 145 Y HN 0.079 nan 8.280 nan 0.000 0.448 146 A N 3.456 126.350 122.820 0.123 0.000 2.359 146 A HA 0.761 5.080 4.320 -0.003 0.000 0.303 146 A C -0.674 176.958 177.584 0.081 0.000 1.066 146 A CA -0.225 51.867 52.037 0.092 0.000 0.730 146 A CB 0.801 19.802 19.000 0.001 0.000 1.211 146 A HN 1.155 nan 8.150 nan 0.000 0.439 147 G N 0.469 109.356 108.800 0.146 0.000 2.372 147 G HA2 0.519 4.477 3.960 -0.003 0.000 0.323 147 G HA3 0.519 4.477 3.960 -0.003 0.000 0.323 147 G C -0.436 174.519 174.900 0.092 0.000 1.152 147 G CA -0.172 45.027 45.100 0.165 0.000 0.906 147 G HN 1.023 nan 8.290 nan 0.000 0.460 148 S N 2.111 117.877 115.700 0.109 0.000 2.707 148 S HA 0.557 5.025 4.470 -0.003 0.000 0.312 148 S C -0.467 174.237 174.600 0.173 0.000 1.116 148 S CA -0.744 57.496 58.200 0.068 0.000 1.078 148 S CB 0.175 63.349 63.200 -0.043 0.000 0.997 148 S HN 0.474 nan 8.310 nan 0.000 0.477 149 L N 4.046 125.366 121.223 0.162 0.000 2.294 149 L HA 0.509 4.848 4.340 -0.003 0.000 0.283 149 L C 0.419 177.397 176.870 0.180 0.000 1.015 149 L CA -0.822 54.198 54.840 0.300 0.000 0.831 149 L CB 1.277 43.492 42.059 0.260 0.000 1.217 149 L HN 0.818 nan 8.230 nan 0.000 0.420 150 S N 1.270 117.155 115.700 0.308 0.000 3.749 150 S HA -0.163 4.305 4.470 -0.003 0.000 0.348 150 S C 0.208 174.963 174.600 0.259 0.000 1.045 150 S CA 0.780 59.177 58.200 0.329 0.000 1.051 150 S CB -0.994 62.562 63.200 0.592 0.000 0.898 150 S HN 0.873 nan 8.310 nan 0.000 0.472 151 A N 0.157 123.071 122.820 0.156 0.000 2.311 151 A HA 0.821 5.139 4.320 -0.003 0.000 0.334 151 A C -0.069 177.597 177.584 0.137 0.000 1.139 151 A CA -0.718 51.398 52.037 0.132 0.000 0.830 151 A CB 0.688 19.736 19.000 0.080 0.000 1.234 151 A HN 0.703 nan 8.150 nan 0.000 0.483 152 L N 2.081 123.408 121.223 0.173 0.000 2.407 152 L HA 0.273 4.612 4.340 -0.003 0.000 0.282 152 L C 0.233 177.198 176.870 0.157 0.000 1.110 152 L CA 0.420 55.364 54.840 0.172 0.000 0.863 152 L CB -0.193 42.007 42.059 0.234 0.000 1.207 152 L HN 0.687 nan 8.230 nan 0.000 0.454 153 L N 3.733 125.023 121.223 0.111 0.000 2.607 153 L HA 0.194 4.532 4.340 -0.003 0.000 0.228 153 L C 0.014 176.984 176.870 0.167 0.000 1.123 153 L CA 0.072 54.972 54.840 0.100 0.000 0.890 153 L CB -0.178 41.894 42.059 0.021 0.000 1.103 153 L HN 0.727 nan 8.230 nan 0.000 0.468 154 D N -1.764 118.728 120.400 0.153 0.000 2.963 154 D HA 0.115 4.753 4.640 -0.003 0.000 0.361 154 D C -1.891 174.502 176.300 0.155 0.000 1.317 154 D CA -1.658 52.430 54.000 0.147 0.000 0.832 154 D CB 0.283 41.148 40.800 0.108 0.000 1.135 154 D HN 0.013 nan 8.370 nan 0.000 0.476 155 P HA -0.132 nan 4.420 nan 0.000 0.223 155 P C 1.243 178.725 177.300 0.304 0.000 1.151 155 P CA 0.820 64.084 63.100 0.273 0.000 0.787 155 P CB 0.195 32.097 31.700 0.337 0.000 0.788 156 S N -2.213 113.639 115.700 0.254 0.000 2.562 156 S HA 0.016 4.485 4.470 -0.003 0.000 0.221 156 S C 1.005 175.640 174.600 0.059 0.000 0.975 156 S CA -0.097 58.236 58.200 0.221 0.000 0.918 156 S CB -0.558 62.766 63.200 0.207 0.000 0.772 156 S HN 0.063 nan 8.310 nan 0.000 0.531 157 Q N 1.000 120.836 119.800 0.060 0.000 2.245 157 Q HA 0.533 4.871 4.340 -0.003 0.000 0.256 157 Q C 1.254 177.253 176.000 -0.003 0.000 0.942 157 Q CA 0.245 56.059 55.803 0.018 0.000 0.896 157 Q CB 1.174 29.930 28.738 0.030 0.000 1.272 157 Q HN 0.345 nan 8.270 nan 0.000 0.442 158 G N 2.202 110.987 108.800 -0.025 0.000 2.698 158 G HA2 -0.406 3.553 3.960 -0.003 0.000 0.337 158 G HA3 -0.406 3.553 3.960 -0.003 0.000 0.337 158 G C 0.880 175.761 174.900 -0.031 0.000 1.286 158 G CA 0.942 46.026 45.100 -0.027 0.000 1.000 158 G HN 0.656 nan 8.290 nan 0.000 0.547 159 M N 2.146 121.750 119.600 0.007 0.000 2.549 159 M HA 0.042 4.521 4.480 -0.003 0.000 0.260 159 M C 2.694 179.014 176.300 0.032 0.000 1.076 159 M CA 1.328 56.642 55.300 0.024 0.000 1.090 159 M CB -0.676 31.975 32.600 0.085 0.000 1.418 159 M HN 0.683 nan 8.290 nan 0.000 0.486 160 G N 2.178 111.004 108.800 0.043 0.000 2.719 160 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.219 160 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.219 160 G C -1.033 173.905 174.900 0.063 0.000 1.234 160 G CA 0.980 46.135 45.100 0.091 0.000 0.788 160 G HN 0.310 nan 8.290 nan 0.000 0.619 161 P HA -0.169 nan 4.420 nan 0.000 0.216 161 P C 2.403 179.616 177.300 -0.145 0.000 1.154 161 P CA 2.600 65.405 63.100 -0.491 0.000 0.865 161 P CB -0.250 30.831 31.700 -1.031 0.000 0.789 162 S N -1.855 113.785 115.700 -0.100 0.000 2.436 162 S HA -0.021 4.447 4.470 -0.003 0.000 0.228 162 S C 1.881 176.504 174.600 0.038 0.000 1.014 162 S CA 0.527 58.712 58.200 -0.024 0.000 0.950 162 S CB -1.297 61.881 63.200 -0.037 0.000 0.784 162 S HN 0.019 nan 8.310 nan 0.000 0.504 163 L N 0.940 122.204 121.223 0.068 0.000 2.056 163 L HA 0.004 4.342 4.340 -0.003 0.000 0.207 163 L C 2.525 179.475 176.870 0.133 0.000 1.078 163 L CA 0.843 55.736 54.840 0.089 0.000 0.749 163 L CB -0.478 41.663 42.059 0.136 0.000 0.901 163 L HN 0.294 nan 8.230 nan 0.000 0.433 164 I N 0.204 120.885 120.570 0.186 0.000 2.208 164 I HA -0.226 3.943 4.170 -0.003 0.000 0.245 164 I C 2.626 178.849 176.117 0.176 0.000 1.097 164 I CA 1.786 63.217 61.300 0.219 0.000 1.363 164 I CB -1.836 36.296 38.000 0.221 0.000 1.051 164 I HN 0.292 nan 8.210 nan 0.000 0.413 165 G N 1.196 110.088 108.800 0.153 0.000 2.440 165 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.218 165 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.218 165 G C 1.626 176.593 174.900 0.112 0.000 1.154 165 G CA 0.281 45.456 45.100 0.124 0.000 0.767 165 G HN 0.175 nan 8.290 nan 0.000 0.552 166 L N 1.388 122.665 121.223 0.089 0.000 2.012 166 L HA -0.014 4.325 4.340 -0.003 0.000 0.210 166 L C 3.274 180.200 176.870 0.092 0.000 1.073 166 L CA 1.740 56.622 54.840 0.070 0.000 0.748 166 L CB -1.382 40.698 42.059 0.035 0.000 0.891 166 L HN 0.326 nan 8.230 nan 0.000 0.431 167 A N -1.128 121.763 122.820 0.118 0.000 1.898 167 A HA -0.200 4.118 4.320 -0.003 0.000 0.216 167 A C 2.306 179.989 177.584 0.165 0.000 1.181 167 A CA 1.683 53.800 52.037 0.132 0.000 0.620 167 A CB -0.423 18.673 19.000 0.160 0.000 0.819 167 A HN 0.392 nan 8.150 nan 0.000 0.442 168 M N -0.411 119.317 119.600 0.213 0.000 2.213 168 M HA -0.088 4.390 4.480 -0.003 0.000 0.263 168 M C 2.206 178.665 176.300 0.266 0.000 1.062 168 M CA 1.294 56.754 55.300 0.266 0.000 1.105 168 M CB -0.461 32.315 32.600 0.293 0.000 1.385 168 M HN 0.507 nan 8.290 nan 0.000 0.417 169 G N -0.170 108.740 108.800 0.184 0.000 2.402 169 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.216 169 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.216 169 G C 1.050 176.020 174.900 0.116 0.000 1.162 169 G CA 1.139 46.321 45.100 0.136 0.000 0.777 169 G HN 0.391 nan 8.290 nan 0.000 0.539 170 D N 0.389 120.854 120.400 0.108 0.000 2.224 170 D HA 0.166 4.804 4.640 -0.003 0.000 0.205 170 D C 1.520 177.884 176.300 0.106 0.000 0.965 170 D CA 0.807 54.859 54.000 0.088 0.000 0.852 170 D CB -0.060 40.783 40.800 0.071 0.000 0.947 170 D HN 0.249 nan 8.370 nan 0.000 0.494 171 A N -0.940 121.966 122.820 0.143 0.000 2.880 171 A HA 0.598 4.916 4.320 -0.003 0.000 0.328 171 A C 1.085 178.824 177.584 0.258 0.000 1.440 171 A CA 0.092 52.221 52.037 0.153 0.000 1.068 171 A CB -0.361 18.706 19.000 0.111 0.000 1.163 171 A HN 0.281 nan 8.150 nan 0.000 0.510 172 G N 0.440 109.368 108.800 0.214 0.000 2.195 172 G HA2 0.124 4.083 3.960 -0.003 0.000 0.246 172 G HA3 0.124 4.083 3.960 -0.003 0.000 0.246 172 G C 1.434 176.351 174.900 0.030 0.000 0.984 172 G CA 0.568 45.822 45.100 0.256 0.000 0.633 172 G HN 2.470 nan 8.290 nan 0.000 0.525 173 G N -0.991 107.870 108.800 0.102 0.000 2.295 173 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.287 173 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.287 173 G C 0.224 175.058 174.900 -0.110 0.000 1.055 173 G CA 0.754 45.849 45.100 -0.008 0.000 0.922 173 G HN 1.278 nan 8.290 nan 0.000 0.503 174 Y N -0.149 120.217 120.300 0.109 0.000 2.334 174 Y HA 0.589 5.137 4.550 -0.003 0.000 0.325 174 Y C 1.165 177.157 175.900 0.155 0.000 1.308 174 Y CA -0.203 57.998 58.100 0.169 0.000 1.389 174 Y CB 0.987 39.630 38.460 0.306 0.000 1.328 174 Y HN 0.317 nan 8.280 nan 0.000 0.532 175 K N -0.195 120.396 120.400 0.318 0.000 2.426 175 K HA 0.726 5.044 4.320 -0.003 0.000 0.254 175 K C -0.093 176.535 176.600 0.048 0.000 0.936 175 K CA -0.682 55.702 56.287 0.161 0.000 0.801 175 K CB 1.980 34.549 32.500 0.115 0.000 1.139 175 K HN 0.642 nan 8.250 nan 0.000 0.424 176 A N 2.626 125.448 122.820 0.003 0.000 2.070 176 A HA -0.145 4.174 4.320 -0.003 0.000 0.220 176 A C 2.136 179.661 177.584 -0.097 0.000 1.159 176 A CA 1.873 53.827 52.037 -0.138 0.000 0.656 176 A CB -0.654 18.421 19.000 0.125 0.000 0.800 176 A HN 0.907 nan 8.150 nan 0.000 0.453 177 A N 0.284 123.130 122.820 0.043 0.000 1.933 177 A HA -0.189 4.130 4.320 -0.003 0.000 0.218 177 A C 1.690 179.296 177.584 0.037 0.000 1.175 177 A CA 1.785 53.878 52.037 0.093 0.000 0.628 177 A CB -0.508 18.549 19.000 0.096 0.000 0.814 177 A HN 0.454 nan 8.150 nan 0.000 0.444 178 D N -1.016 119.378 120.400 -0.009 0.000 2.218 178 D HA -0.127 4.512 4.640 -0.003 0.000 0.204 178 D C 1.779 178.010 176.300 -0.115 0.000 0.976 178 D CA 1.488 55.536 54.000 0.080 0.000 0.853 178 D CB -0.186 40.806 40.800 0.320 0.000 0.939 178 D HN 0.641 nan 8.370 nan 0.000 0.481 179 M N -1.379 117.746 119.600 -0.791 0.000 2.351 179 M HA -0.028 4.450 4.480 -0.003 0.000 0.250 179 M C 0.503 176.309 176.300 -0.823 0.000 1.145 179 M CA 1.005 55.380 55.300 -1.542 0.000 1.192 179 M CB 0.426 31.418 32.600 -2.680 0.000 1.267 179 M HN -0.101 nan 8.290 nan 0.000 0.467 180 W N 1.581 122.510 121.300 -0.618 0.000 3.005 180 W HA 0.527 5.185 4.660 -0.002 0.000 0.374 180 W C 0.750 177.340 176.519 0.119 0.000 1.076 180 W CA 0.341 57.385 57.345 -0.502 0.000 1.794 180 W CB -0.956 27.778 29.460 -1.211 0.000 1.113 180 W HN 0.658 nan 8.180 nan 0.000 0.584 181 G N 1.201 110.242 108.800 0.402 0.000 2.693 181 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.226 181 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.226 181 G C -2.767 172.438 174.900 0.508 0.000 1.354 181 G CA -1.224 44.106 45.100 0.383 0.000 0.873 181 G HN -0.200 nan 8.290 nan 0.000 0.562 182 P HA 0.197 nan 4.420 nan 0.000 0.270 182 P C 1.293 178.691 177.300 0.165 0.000 1.227 182 P CA 0.745 63.957 63.100 0.187 0.000 0.788 182 P CB 0.435 32.184 31.700 0.082 0.000 0.926 183 S N -0.663 114.911 115.700 -0.210 0.000 2.500 183 S HA -0.143 4.326 4.470 -0.003 0.000 0.239 183 S C 1.645 176.079 174.600 -0.277 0.000 0.989 183 S CA 1.269 59.055 58.200 -0.690 0.000 0.951 183 S CB -1.346 61.462 63.200 -0.654 0.000 0.759 183 S HN 0.542 nan 8.310 nan 0.000 0.523 184 S N 1.018 116.680 115.700 -0.062 0.000 2.453 184 S HA -0.025 4.443 4.470 -0.003 0.000 0.231 184 S C 0.650 175.316 174.600 0.111 0.000 1.005 184 S CA 0.231 58.439 58.200 0.014 0.000 0.949 184 S CB -0.648 62.559 63.200 0.012 0.000 0.774 184 S HN 0.578 nan 8.310 nan 0.000 0.510 185 D N 2.997 123.536 120.400 0.232 0.000 2.424 185 D HA 0.123 4.762 4.640 -0.003 0.000 0.244 185 D C -1.842 174.642 176.300 0.306 0.000 1.134 185 D CA -1.671 52.498 54.000 0.282 0.000 0.881 185 D CB 1.380 42.406 40.800 0.376 0.000 1.191 185 D HN 0.024 nan 8.370 nan 0.000 0.445 186 P HA -0.070 nan 4.420 nan 0.000 0.226 186 P C 0.774 178.122 177.300 0.081 0.000 1.146 186 P CA 0.707 63.886 63.100 0.132 0.000 0.773 186 P CB 0.102 31.858 31.700 0.093 0.000 0.772 187 A N -1.611 121.262 122.820 0.089 0.000 1.972 187 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 187 A C 1.894 179.170 177.584 -0.514 0.000 1.169 187 A CA 1.087 52.997 52.037 -0.213 0.000 0.635 187 A CB -1.644 17.255 19.000 -0.167 0.000 0.810 187 A HN 0.193 nan 8.150 nan 0.000 0.446 188 W N 0.122 121.290 121.300 -0.219 0.000 2.354 188 W HA -0.068 4.591 4.660 -0.002 0.000 0.315 188 W C 2.243 178.605 176.519 -0.261 0.000 1.206 188 W CA 1.430 58.617 57.345 -0.263 0.000 1.290 188 W CB -0.443 28.997 29.460 -0.035 0.000 1.152 188 W HN 0.360 nan 8.180 nan 0.000 0.489 189 E N 0.004 120.260 120.200 0.094 0.000 2.077 189 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 189 E C 2.115 178.707 176.600 -0.013 0.000 0.989 189 E CA 1.200 57.627 56.400 0.046 0.000 0.800 189 E CB -0.456 29.283 29.700 0.064 0.000 0.746 189 E HN 0.010 nan 8.360 nan 0.000 0.452 190 R N 0.940 121.397 120.500 -0.072 0.000 2.105 190 R HA -0.078 4.260 4.340 -0.003 0.000 0.239 190 R C 0.489 176.748 176.300 -0.069 0.000 1.135 190 R CA 1.157 57.232 56.100 -0.042 0.000 0.967 190 R CB -0.168 30.036 30.300 -0.159 0.000 0.861 190 R HN 0.192 nan 8.270 nan 0.000 0.442 191 N N 1.300 119.776 118.700 -0.375 0.000 2.279 191 N HA -0.025 4.713 4.740 -0.003 0.000 0.226 191 N C -0.768 174.611 175.510 -0.218 0.000 1.126 191 N CA 0.052 52.852 53.050 -0.417 0.000 0.846 191 N CB 0.332 38.107 38.487 -1.186 0.000 1.050 191 N HN 0.171 nan 8.380 nan 0.000 0.502 192 D N 1.112 121.471 120.400 -0.069 0.000 2.373 192 D HA 0.207 4.845 4.640 -0.003 0.000 0.227 192 D C -1.827 174.545 176.300 0.120 0.000 1.091 192 D CA -2.013 52.018 54.000 0.050 0.000 0.840 192 D CB 2.219 43.065 40.800 0.076 0.000 1.060 192 D HN -0.032 nan 8.370 nan 0.000 0.502 193 P HA -0.041 nan 4.420 nan 0.000 0.221 193 P C 1.189 178.744 177.300 0.424 0.000 1.150 193 P CA 0.802 64.043 63.100 0.236 0.000 0.800 193 P CB 0.376 32.163 31.700 0.146 0.000 0.787 194 T N -0.353 114.437 114.554 0.394 0.000 2.777 194 T HA -0.128 4.221 4.350 -0.003 0.000 0.266 194 T C 1.819 176.606 174.700 0.145 0.000 1.040 194 T CA 1.089 63.388 62.100 0.332 0.000 1.141 194 T CB -0.597 68.438 68.868 0.278 0.000 0.868 194 T HN 0.128 nan 8.240 nan 0.000 0.444 195 Q N 0.924 120.798 119.800 0.123 0.000 2.181 195 Q HA -0.042 4.297 4.340 -0.003 0.000 0.205 195 Q C 1.898 177.931 176.000 0.055 0.000 0.980 195 Q CA 1.068 56.914 55.803 0.072 0.000 0.862 195 Q CB -0.190 28.590 28.738 0.069 0.000 0.905 195 Q HN 0.507 nan 8.270 nan 0.000 0.429 196 Q N -0.214 119.631 119.800 0.075 0.000 2.280 196 Q HA 0.171 4.510 4.340 -0.003 0.000 0.202 196 Q C 1.852 177.868 176.000 0.027 0.000 0.903 196 Q CA -0.150 55.658 55.803 0.009 0.000 0.948 196 Q CB 0.150 28.861 28.738 -0.046 0.000 1.058 196 Q HN 0.425 nan 8.270 nan 0.000 0.493 197 I N 1.506 122.112 120.570 0.061 0.000 2.194 197 I HA -0.264 3.905 4.170 -0.003 0.000 0.246 197 I C -0.751 175.367 176.117 0.002 0.000 1.093 197 I CA 1.358 62.687 61.300 0.048 0.000 1.355 197 I CB -1.019 36.940 38.000 -0.068 0.000 1.046 197 I HN 0.141 nan 8.210 nan 0.000 0.413 198 P HA -0.188 nan 4.420 nan 0.000 0.216 198 P C 1.418 178.693 177.300 -0.042 0.000 1.150 198 P CA 1.497 64.569 63.100 -0.045 0.000 0.837 198 P CB 0.018 31.694 31.700 -0.040 0.000 0.786 199 K N -0.498 119.870 120.400 -0.054 0.000 2.009 199 K HA -0.124 4.194 4.320 -0.003 0.000 0.210 199 K C 2.058 178.639 176.600 -0.031 0.000 1.049 199 K CA 1.318 57.560 56.287 -0.075 0.000 0.929 199 K CB -0.874 31.522 32.500 -0.174 0.000 0.714 199 K HN 0.090 nan 8.250 nan 0.000 0.440 200 L N 0.589 121.821 121.223 0.015 0.000 2.043 200 L HA -0.263 4.075 4.340 -0.003 0.000 0.212 200 L C 2.325 179.240 176.870 0.075 0.000 1.075 200 L CA 1.180 56.075 54.840 0.092 0.000 0.752 200 L CB -0.606 41.590 42.059 0.230 0.000 0.891 200 L HN 0.071 nan 8.230 nan 0.000 0.432 201 V N -0.194 119.725 119.914 0.010 0.000 2.270 201 V HA -0.238 3.880 4.120 -0.003 0.000 0.245 201 V C 2.725 178.794 176.094 -0.042 0.000 1.043 201 V CA 1.770 64.017 62.300 -0.088 0.000 1.014 201 V CB -0.932 30.790 31.823 -0.168 0.000 0.645 201 V HN 0.473 nan 8.190 nan 0.000 0.447 202 A N 0.486 123.292 122.820 -0.024 0.000 1.972 202 A HA -0.198 4.120 4.320 -0.003 0.000 0.219 202 A C 1.921 179.506 177.584 0.001 0.000 1.169 202 A CA 1.863 53.896 52.037 -0.006 0.000 0.635 202 A CB -0.610 18.382 19.000 -0.013 0.000 0.810 202 A HN 0.604 nan 8.150 nan 0.000 0.446 203 N N -0.124 118.574 118.700 -0.003 0.000 2.521 203 N HA -0.092 4.646 4.740 -0.003 0.000 0.188 203 N C 0.338 175.852 175.510 0.007 0.000 1.146 203 N CA 0.783 53.837 53.050 0.007 0.000 0.893 203 N CB -0.369 38.125 38.487 0.011 0.000 0.975 203 N HN 0.522 nan 8.380 nan 0.000 0.451 204 N N 0.678 119.367 118.700 -0.018 0.000 2.721 204 N HA -0.162 4.577 4.740 -0.003 0.000 0.249 204 N C -1.165 174.324 175.510 -0.035 0.000 1.072 204 N CA 0.556 53.565 53.050 -0.070 0.000 0.710 204 N CB -1.643 36.824 38.487 -0.034 0.000 0.993 204 N HN 0.053 nan 8.380 nan 0.000 0.547 205 T N 1.346 115.903 114.554 0.005 0.000 2.871 205 T HA -0.052 4.296 4.350 -0.003 0.000 0.296 205 T C 0.644 175.318 174.700 -0.043 0.000 0.998 205 T CA -0.141 61.967 62.100 0.014 0.000 1.162 205 T CB 0.534 69.428 68.868 0.043 0.000 0.947 205 T HN 0.148 nan 8.240 nan 0.000 0.536 206 R N 3.541 123.984 120.500 -0.094 0.000 2.401 206 R HA 0.236 4.575 4.340 -0.003 0.000 0.299 206 R C -0.647 175.378 176.300 -0.458 0.000 1.064 206 R CA -0.093 55.848 56.100 -0.264 0.000 1.000 206 R CB -0.164 29.951 30.300 -0.308 0.000 0.973 206 R HN 0.596 nan 8.270 nan 0.000 0.438 207 L N 4.157 125.124 121.223 -0.427 0.000 2.334 207 L HA 0.475 4.814 4.340 -0.003 0.000 0.276 207 L C -0.289 176.323 176.870 -0.430 0.000 1.014 207 L CA -0.797 53.780 54.840 -0.437 0.000 0.815 207 L CB 2.152 43.932 42.059 -0.465 0.000 1.268 207 L HN 0.470 nan 8.230 nan 0.000 0.428 208 W N 4.317 125.343 121.300 -0.457 0.000 2.393 208 W HA 0.561 5.219 4.660 -0.002 0.000 0.315 208 W C -1.907 174.474 176.519 -0.229 0.000 1.009 208 W CA -0.503 56.666 57.345 -0.293 0.000 1.313 208 W CB 1.650 31.069 29.460 -0.068 0.000 1.269 208 W HN 0.097 nan 8.180 nan 0.000 0.420 209 V N 8.076 127.791 119.914 -0.332 0.000 2.350 209 V HA 0.195 4.314 4.120 -0.003 0.000 0.285 209 V C -0.847 175.189 176.094 -0.096 0.000 1.014 209 V CA -0.685 61.525 62.300 -0.151 0.000 0.831 209 V CB 1.109 32.797 31.823 -0.224 0.000 1.000 209 V HN 0.345 nan 8.190 nan 0.000 0.433 210 Y N 4.770 125.117 120.300 0.078 0.000 2.377 210 Y HA 0.753 5.301 4.550 -0.002 0.000 0.339 210 Y C -0.437 175.664 175.900 0.335 0.000 1.011 210 Y CA -0.968 57.224 58.100 0.155 0.000 1.093 210 Y CB 1.725 40.376 38.460 0.318 0.000 1.201 210 Y HN 0.722 nan 8.280 nan 0.000 0.455 211 C N 5.467 124.500 119.300 -0.445 0.000 2.811 211 C HA 0.778 5.236 4.460 -0.003 0.000 0.352 211 C C 0.461 175.099 174.990 -0.587 0.000 1.098 211 C CA -0.009 58.734 59.018 -0.458 0.000 1.295 211 C CB 0.194 27.950 27.740 0.025 0.000 1.758 211 C HN 1.213 nan 8.230 nan 0.000 0.488 212 G N 3.320 111.786 108.800 -0.557 0.000 2.621 212 G HA2 0.292 4.251 3.960 -0.003 0.000 0.271 212 G HA3 0.292 4.251 3.960 -0.003 0.000 0.271 212 G C 0.649 175.487 174.900 -0.103 0.000 1.236 212 G CA 0.272 45.237 45.100 -0.225 0.000 0.958 212 G HN 1.013 nan 8.290 nan 0.000 0.512 213 N N -1.903 116.756 118.700 -0.068 0.000 2.184 213 N HA 0.212 4.951 4.740 -0.003 0.000 0.206 213 N C 1.288 176.787 175.510 -0.018 0.000 1.151 213 N CA 0.827 53.854 53.050 -0.037 0.000 0.878 213 N CB 0.764 39.240 38.487 -0.018 0.000 1.014 213 N HN 1.325 nan 8.380 nan 0.000 0.512 214 G N -0.676 108.103 108.800 -0.034 0.000 2.176 214 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.232 214 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.232 214 G C -0.306 174.596 174.900 0.002 0.000 0.986 214 G CA 0.321 45.428 45.100 0.012 0.000 0.643 214 G HN 0.420 nan 8.290 nan 0.000 0.522 215 T N 4.205 118.742 114.554 -0.028 0.000 2.733 215 T HA 0.572 4.920 4.350 -0.003 0.000 0.294 215 T C -2.273 172.401 174.700 -0.043 0.000 0.956 215 T CA -0.832 61.260 62.100 -0.013 0.000 0.987 215 T CB 2.543 71.415 68.868 0.007 0.000 0.920 215 T HN 0.219 nan 8.240 nan 0.000 0.470 216 P HA 0.245 nan 4.420 nan 0.000 0.279 216 P C -0.643 176.730 177.300 0.122 0.000 1.239 216 P CA -0.541 62.605 63.100 0.077 0.000 0.789 216 P CB 1.043 32.803 31.700 0.100 0.000 0.933 217 N N 1.890 120.725 118.700 0.225 0.000 2.909 217 N HA 0.072 4.811 4.740 -0.003 0.000 0.326 217 N C 1.061 176.651 175.510 0.134 0.000 1.368 217 N CA -0.389 52.755 53.050 0.158 0.000 0.797 217 N CB -0.518 38.068 38.487 0.164 0.000 1.150 217 N HN 0.347 nan 8.380 nan 0.000 0.550 218 E N -0.370 119.885 120.200 0.092 0.000 2.418 218 E HA -0.068 4.280 4.350 -0.003 0.000 0.197 218 E C 1.438 178.053 176.600 0.024 0.000 1.026 218 E CA 0.441 56.872 56.400 0.053 0.000 0.862 218 E CB -0.536 29.188 29.700 0.038 0.000 0.799 218 E HN 0.440 nan 8.360 nan 0.000 0.518 219 L N 0.741 121.970 121.223 0.010 0.000 2.265 219 L HA -0.015 4.324 4.340 -0.003 0.000 0.215 219 L C 1.471 178.251 176.870 -0.150 0.000 1.117 219 L CA 1.677 56.436 54.840 -0.134 0.000 0.782 219 L CB -0.704 41.124 42.059 -0.385 0.000 0.914 219 L HN 0.499 nan 8.230 nan 0.000 0.441 220 G N -2.237 106.551 108.800 -0.020 0.000 2.416 220 G HA2 0.208 4.167 3.960 -0.003 0.000 0.203 220 G HA3 0.208 4.167 3.960 -0.003 0.000 0.203 220 G C 0.547 175.512 174.900 0.109 0.000 1.227 220 G CA -0.582 44.526 45.100 0.013 0.000 1.041 220 G HN 0.852 nan 8.290 nan 0.000 0.546 221 G N -0.838 108.006 108.800 0.073 0.000 2.249 221 G HA2 0.221 4.179 3.960 -0.003 0.000 0.273 221 G HA3 0.221 4.179 3.960 -0.003 0.000 0.273 221 G C 0.807 175.767 174.900 0.101 0.000 1.036 221 G CA 1.303 46.471 45.100 0.114 0.000 0.824 221 G HN 2.481 nan 8.290 nan 0.000 0.504 222 A N 0.253 123.113 122.820 0.066 0.000 3.004 222 A HA 0.616 4.935 4.320 -0.003 0.000 0.286 222 A C 0.577 178.161 177.584 0.000 0.000 1.632 222 A CA 0.394 52.453 52.037 0.037 0.000 1.339 222 A CB -0.560 18.462 19.000 0.036 0.000 1.136 222 A HN 1.328 nan 8.150 nan 0.000 0.577 223 N N -0.416 118.273 118.700 -0.018 0.000 2.416 223 N HA 0.496 5.234 4.740 -0.003 0.000 0.276 223 N C 0.399 175.830 175.510 -0.131 0.000 1.261 223 N CA -0.972 52.043 53.050 -0.059 0.000 0.790 223 N CB 0.784 39.251 38.487 -0.034 0.000 1.554 223 N HN -0.058 nan 8.380 nan 0.000 0.481 224 I N -0.529 119.902 120.570 -0.231 0.000 2.179 224 I HA -0.050 4.118 4.170 -0.003 0.000 0.242 224 I C -0.836 175.015 176.117 -0.444 0.000 1.088 224 I CA 0.962 61.954 61.300 -0.512 0.000 1.357 224 I CB -2.425 35.214 38.000 -0.602 0.000 1.051 224 I HN 0.530 nan 8.210 nan 0.000 0.409 225 P HA -0.118 nan 4.420 nan 0.000 0.215 225 P C 1.756 179.072 177.300 0.026 0.000 1.157 225 P CA 2.101 65.174 63.100 -0.046 0.000 0.868 225 P CB 0.001 31.697 31.700 -0.006 0.000 0.788 226 A N -0.325 122.510 122.820 0.026 0.000 1.933 226 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 226 A C 2.126 179.767 177.584 0.094 0.000 1.175 226 A CA 1.741 53.833 52.037 0.092 0.000 0.628 226 A CB -1.193 17.846 19.000 0.064 0.000 0.814 226 A HN 0.176 nan 8.150 nan 0.000 0.444 227 E N -1.115 119.107 120.200 0.037 0.000 2.047 227 E HA -0.107 4.242 4.350 -0.003 0.000 0.191 227 E C 1.710 178.473 176.600 0.272 0.000 0.987 227 E CA 1.103 57.558 56.400 0.090 0.000 0.799 227 E CB -0.233 29.477 29.700 0.017 0.000 0.752 227 E HN 0.595 nan 8.360 nan 0.000 0.449 228 F N 0.646 120.613 119.950 0.028 0.000 2.186 228 F HA -0.064 4.461 4.527 -0.003 0.000 0.299 228 F C 2.092 177.918 175.800 0.043 0.000 1.090 228 F CA 0.766 58.786 58.000 0.033 0.000 1.307 228 F CB -0.744 38.260 39.000 0.007 0.000 1.019 228 F HN 0.013 nan 8.300 nan 0.000 0.489 229 L N -0.398 120.940 121.223 0.193 0.000 2.017 229 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 229 L C 2.458 179.358 176.870 0.051 0.000 1.073 229 L CA 1.476 56.331 54.840 0.025 0.000 0.745 229 L CB -0.448 41.498 42.059 -0.188 0.000 0.894 229 L HN 0.007 nan 8.230 nan 0.000 0.432 230 E N 0.114 120.388 120.200 0.124 0.000 2.077 230 E HA -0.246 4.103 4.350 -0.003 0.000 0.193 230 E C 1.946 178.610 176.600 0.107 0.000 0.989 230 E CA 1.326 57.825 56.400 0.165 0.000 0.800 230 E CB -0.160 29.625 29.700 0.141 0.000 0.746 230 E HN 0.342 nan 8.360 nan 0.000 0.452 231 N N -0.682 118.087 118.700 0.115 0.000 2.188 231 N HA -0.178 4.561 4.740 -0.003 0.000 0.184 231 N C 1.842 177.384 175.510 0.053 0.000 1.018 231 N CA 0.988 54.078 53.050 0.066 0.000 0.858 231 N CB -0.270 38.263 38.487 0.077 0.000 0.989 231 N HN 0.217 nan 8.380 nan 0.000 0.426 232 F N 2.056 121.991 119.950 -0.025 0.000 2.161 232 F HA -0.152 4.373 4.527 -0.003 0.000 0.300 232 F C 2.166 177.949 175.800 -0.027 0.000 1.089 232 F CA 1.482 59.459 58.000 -0.040 0.000 1.282 232 F CB -0.158 38.820 39.000 -0.036 0.000 1.010 232 F HN -0.019 nan 8.300 nan 0.000 0.485 233 V N -1.985 117.975 119.914 0.076 0.000 3.649 233 V HA 0.098 4.216 4.120 -0.003 0.000 0.275 233 V C 2.189 178.247 176.094 -0.059 0.000 1.281 233 V CA 0.913 63.222 62.300 0.015 0.000 1.143 233 V CB -0.831 31.066 31.823 0.124 0.000 0.892 233 V HN 0.319 nan 8.190 nan 0.000 0.441 234 R N 2.049 122.494 120.500 -0.090 0.000 2.096 234 R HA -0.146 4.192 4.340 -0.003 0.000 0.235 234 R C 2.489 178.660 176.300 -0.217 0.000 1.127 234 R CA 2.039 58.050 56.100 -0.150 0.000 0.968 234 R CB -0.318 29.898 30.300 -0.141 0.000 0.861 234 R HN 0.784 nan 8.270 nan 0.000 0.440 235 S N -0.047 115.525 115.700 -0.213 0.000 2.383 235 S HA -0.158 4.310 4.470 -0.003 0.000 0.227 235 S C 2.044 176.550 174.600 -0.157 0.000 1.026 235 S CA 1.223 59.300 58.200 -0.205 0.000 0.981 235 S CB -0.402 62.675 63.200 -0.205 0.000 0.818 235 S HN 0.501 nan 8.310 nan 0.000 0.472 236 S N 2.704 118.332 115.700 -0.120 0.000 2.419 236 S HA -0.121 4.347 4.470 -0.003 0.000 0.233 236 S C 1.758 176.375 174.600 0.027 0.000 1.016 236 S CA 1.032 59.217 58.200 -0.026 0.000 0.974 236 S CB -0.779 62.427 63.200 0.011 0.000 0.786 236 S HN 0.567 nan 8.310 nan 0.000 0.492 237 N N 1.161 119.830 118.700 -0.052 0.000 2.171 237 N HA 0.042 4.781 4.740 -0.003 0.000 0.184 237 N C 1.477 176.894 175.510 -0.155 0.000 1.021 237 N CA 1.195 54.230 53.050 -0.025 0.000 0.854 237 N CB -0.343 38.094 38.487 -0.083 0.000 0.994 237 N HN 0.288 nan 8.380 nan 0.000 0.426 238 L N 2.163 123.154 121.223 -0.387 0.000 2.046 238 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 238 L C 2.220 179.007 176.870 -0.139 0.000 1.077 238 L CA 1.520 56.141 54.840 -0.366 0.000 0.747 238 L CB -0.536 41.314 42.059 -0.349 0.000 0.896 238 L HN 0.056 nan 8.230 nan 0.000 0.432 239 K N -1.550 118.809 120.400 -0.068 0.000 2.097 239 K HA -0.178 4.141 4.320 -0.003 0.000 0.205 239 K C 2.192 178.821 176.600 0.047 0.000 1.050 239 K CA 1.222 57.497 56.287 -0.020 0.000 0.938 239 K CB -0.386 32.107 32.500 -0.012 0.000 0.718 239 K HN 0.147 nan 8.250 nan 0.000 0.442 240 F N 2.731 122.685 119.950 0.006 0.000 2.095 240 F HA -0.292 4.234 4.527 -0.002 0.000 0.298 240 F C 2.778 178.637 175.800 0.098 0.000 1.104 240 F CA 1.833 59.890 58.000 0.094 0.000 1.232 240 F CB -0.192 38.903 39.000 0.158 0.000 0.987 240 F HN 0.065 nan 8.300 nan 0.000 0.475 241 Q N 0.052 119.946 119.800 0.157 0.000 2.061 241 Q HA -0.292 4.046 4.340 -0.003 0.000 0.204 241 Q C 2.039 177.897 176.000 -0.237 0.000 0.984 241 Q CA 2.173 57.790 55.803 -0.310 0.000 0.846 241 Q CB -0.538 27.860 28.738 -0.566 0.000 0.902 241 Q HN 0.492 nan 8.270 nan 0.000 0.421 242 D N -0.160 120.149 120.400 -0.150 0.000 2.104 242 D HA -0.158 4.480 4.640 -0.003 0.000 0.194 242 D C 1.750 177.994 176.300 -0.093 0.000 0.994 242 D CA 1.812 55.745 54.000 -0.111 0.000 0.830 242 D CB -0.319 40.427 40.800 -0.090 0.000 0.959 242 D HN 0.399 nan 8.370 nan 0.000 0.452 243 A N -0.863 121.892 122.820 -0.108 0.000 1.933 243 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 243 A C 2.323 179.830 177.584 -0.128 0.000 1.175 243 A CA 1.550 53.513 52.037 -0.123 0.000 0.628 243 A CB -1.243 17.668 19.000 -0.149 0.000 0.814 243 A HN 0.511 nan 8.150 nan 0.000 0.444 244 Y N 1.055 121.173 120.300 -0.304 0.000 2.200 244 Y HA -0.200 4.349 4.550 -0.002 0.000 0.290 244 Y C 2.123 177.978 175.900 -0.075 0.000 1.137 244 Y CA 2.122 60.086 58.100 -0.227 0.000 1.163 244 Y CB -0.496 37.852 38.460 -0.186 0.000 0.988 244 Y HN 0.453 nan 8.280 nan 0.000 0.518 245 N N -0.014 118.715 118.700 0.049 0.000 2.120 245 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 245 N C 1.969 177.432 175.510 -0.078 0.000 1.024 245 N CA 0.968 54.013 53.050 -0.009 0.000 0.852 245 N CB -0.359 38.138 38.487 0.017 0.000 1.003 245 N HN 0.447 nan 8.380 nan 0.000 0.424 246 A N 0.850 123.623 122.820 -0.078 0.000 2.019 246 A HA 0.027 4.346 4.320 -0.003 0.000 0.219 246 A C 2.015 179.543 177.584 -0.094 0.000 1.164 246 A CA 1.554 53.545 52.037 -0.076 0.000 0.644 246 A CB -0.437 18.522 19.000 -0.069 0.000 0.805 246 A HN 0.360 nan 8.150 nan 0.000 0.449 247 A N -1.806 120.932 122.820 -0.137 0.000 2.307 247 A HA 0.447 4.765 4.320 -0.003 0.000 0.218 247 A C 1.558 179.049 177.584 -0.155 0.000 1.228 247 A CA 0.987 52.940 52.037 -0.141 0.000 0.857 247 A CB -0.896 18.010 19.000 -0.157 0.000 0.897 247 A HN 1.845 nan 8.150 nan 0.000 0.495 248 G N -1.297 107.412 108.800 -0.152 0.000 2.132 248 G HA2 -0.020 3.939 3.960 -0.003 0.000 0.228 248 G HA3 -0.020 3.939 3.960 -0.003 0.000 0.228 248 G C 0.630 175.462 174.900 -0.113 0.000 1.000 248 G CA 0.086 45.124 45.100 -0.103 0.000 0.693 248 G HN 1.383 nan 8.290 nan 0.000 0.515 249 G N 0.181 108.708 108.800 -0.454 0.000 2.398 249 G HA2 0.511 4.469 3.960 -0.003 0.000 0.246 249 G HA3 0.511 4.469 3.960 -0.003 0.000 0.246 249 G C 0.495 175.301 174.900 -0.157 0.000 1.289 249 G CA 0.434 44.961 45.100 -0.955 0.000 0.869 249 G HN 1.298 nan 8.290 nan 0.000 0.543 250 H N 0.594 119.643 119.070 -0.035 0.000 3.043 250 H HA 0.189 4.743 4.556 -0.002 0.000 0.244 250 H C -0.310 175.106 175.328 0.147 0.000 1.199 250 H CA -0.579 55.530 56.048 0.101 0.000 0.956 250 H CB 0.109 29.884 29.762 0.021 0.000 2.305 250 H HN 0.471 nan 8.280 nan 0.000 0.665 251 N N 1.227 119.965 118.700 0.063 0.000 2.598 251 N HA 0.392 5.131 4.740 -0.003 0.000 0.295 251 N C -1.196 174.281 175.510 -0.054 0.000 1.729 251 N CA 0.186 53.229 53.050 -0.011 0.000 0.877 251 N CB 1.020 39.439 38.487 -0.113 0.000 1.405 251 N HN 0.539 nan 8.380 nan 0.000 0.491 252 A N -0.377 122.406 122.820 -0.062 0.000 2.374 252 A HA 0.734 5.053 4.320 -0.003 0.000 0.317 252 A C -0.869 176.465 177.584 -0.417 0.000 1.094 252 A CA -0.525 51.268 52.037 -0.406 0.000 0.765 252 A CB 1.529 19.997 19.000 -0.886 0.000 1.268 252 A HN 0.010 nan 8.150 nan 0.000 0.438 253 V N 2.005 121.565 119.914 -0.590 0.000 2.350 253 V HA 0.374 4.493 4.120 -0.003 0.000 0.276 253 V C -1.156 174.394 176.094 -0.906 0.000 1.028 253 V CA -0.004 61.898 62.300 -0.662 0.000 0.860 253 V CB 0.334 31.652 31.823 -0.840 0.000 0.990 253 V HN 0.645 nan 8.190 nan 0.000 0.453 254 F N 3.625 123.280 119.950 -0.492 0.000 2.385 254 F HA 0.441 4.966 4.527 -0.002 0.000 0.360 254 F C 0.814 176.132 175.800 -0.804 0.000 1.122 254 F CA -0.368 57.232 58.000 -0.666 0.000 1.090 254 F CB 0.971 39.709 39.000 -0.436 0.000 1.150 254 F HN 0.396 nan 8.300 nan 0.000 0.472 255 N N 4.537 122.746 118.700 -0.819 0.000 2.706 255 N HA 0.238 4.976 4.740 -0.003 0.000 0.240 255 N C -1.490 173.810 175.510 -0.350 0.000 1.039 255 N CA -0.171 52.622 53.050 -0.427 0.000 0.888 255 N CB 0.559 38.984 38.487 -0.103 0.000 1.128 255 N HN 0.339 nan 8.380 nan 0.000 0.512 256 F N 2.545 122.542 119.950 0.077 0.000 2.542 256 F HA 0.360 4.885 4.527 -0.003 0.000 0.323 256 F C -1.725 174.090 175.800 0.026 0.000 1.411 256 F CA -2.146 55.857 58.000 0.005 0.000 1.124 256 F CB 0.185 39.183 39.000 -0.004 0.000 1.331 256 F HN 0.194 nan 8.300 nan 0.000 0.560 257 P HA 0.146 nan 4.420 nan 0.000 0.271 257 P C -2.214 175.153 177.300 0.113 0.000 1.233 257 P CA -1.155 62.041 63.100 0.160 0.000 0.789 257 P CB 0.577 32.398 31.700 0.201 0.000 0.951 258 P HA 0.040 nan 4.420 nan 0.000 0.253 258 P C -0.226 177.098 177.300 0.040 0.000 1.508 258 P CA 0.404 63.536 63.100 0.054 0.000 0.883 258 P CB -0.262 31.467 31.700 0.049 0.000 1.519 259 N N -1.417 117.308 118.700 0.041 0.000 2.902 259 N HA 0.539 5.277 4.740 -0.003 0.000 0.268 259 N C -0.849 174.591 175.510 -0.117 0.000 1.450 259 N CA -0.714 52.330 53.050 -0.010 0.000 0.819 259 N CB 1.740 40.256 38.487 0.048 0.000 1.540 259 N HN -0.034 nan 8.380 nan 0.000 0.545 260 G N -0.131 108.431 108.800 -0.397 0.000 3.226 260 G HA2 0.184 4.143 3.960 -0.003 0.000 0.685 260 G HA3 0.184 4.143 3.960 -0.003 0.000 0.685 260 G C -0.644 173.846 174.900 -0.684 0.000 1.207 260 G CA -0.305 44.253 45.100 -0.903 0.000 0.877 260 G HN 1.031 nan 8.290 nan 0.000 0.585 261 T N -0.798 113.204 114.554 -0.920 0.000 2.883 261 T HA 0.643 4.991 4.350 -0.003 0.000 0.284 261 T C 0.208 174.816 174.700 -0.154 0.000 1.041 261 T CA -0.637 61.306 62.100 -0.262 0.000 1.007 261 T CB 1.904 70.723 68.868 -0.081 0.000 1.220 261 T HN 0.943 nan 8.240 nan 0.000 0.552 262 H N 0.546 119.551 119.070 -0.108 0.000 3.195 262 H HA 0.602 5.156 4.556 -0.003 0.000 0.241 262 H C -0.409 174.676 175.328 -0.405 0.000 1.823 262 H CA 0.574 56.571 56.048 -0.085 0.000 1.466 262 H CB -0.739 29.111 29.762 0.148 0.000 1.819 262 H HN 0.623 nan 8.280 nan 0.000 0.575 263 S N 1.529 116.572 115.700 -1.096 0.000 2.535 263 S HA 0.050 4.518 4.470 -0.003 0.000 0.272 263 S C 0.096 174.022 174.600 -1.123 0.000 1.149 263 S CA -0.849 56.860 58.200 -0.818 0.000 0.888 263 S CB 0.364 63.457 63.200 -0.177 0.000 1.110 263 S HN 0.678 nan 8.310 nan 0.000 0.463 264 W N 1.765 122.752 121.300 -0.522 0.000 2.364 264 W HA -0.104 4.555 4.660 -0.001 0.000 0.281 264 W C 1.817 178.214 176.519 -0.204 0.000 1.219 264 W CA 1.213 58.456 57.345 -0.170 0.000 1.220 264 W CB -0.045 29.408 29.460 -0.012 0.000 1.127 264 W HN 0.785 nan 8.180 nan 0.000 0.556 265 E N -1.131 119.002 120.200 -0.111 0.000 2.118 265 E HA -0.242 4.107 4.350 -0.003 0.000 0.195 265 E C 1.554 177.954 176.600 -0.333 0.000 0.992 265 E CA 1.723 57.975 56.400 -0.247 0.000 0.804 265 E CB -0.683 28.725 29.700 -0.487 0.000 0.741 265 E HN 0.413 nan 8.360 nan 0.000 0.458 266 Y N -1.439 118.723 120.300 -0.231 0.000 2.365 266 Y HA -0.099 4.450 4.550 -0.002 0.000 0.293 266 Y C 1.864 177.686 175.900 -0.129 0.000 1.119 266 Y CA 0.499 58.482 58.100 -0.196 0.000 1.203 266 Y CB -0.237 38.093 38.460 -0.216 0.000 1.026 266 Y HN 0.122 nan 8.280 nan 0.000 0.549 267 W N 0.026 121.386 121.300 0.100 0.000 2.379 267 W HA -0.028 4.630 4.660 -0.003 0.000 0.307 267 W C 2.524 179.224 176.519 0.303 0.000 1.200 267 W CA 1.249 58.633 57.345 0.065 0.000 1.297 267 W CB -1.513 27.785 29.460 -0.270 0.000 1.140 267 W HN 0.132 nan 8.180 nan 0.000 0.507 268 G N 0.825 109.978 108.800 0.589 0.000 2.476 268 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 268 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 268 G C 1.812 177.021 174.900 0.515 0.000 1.164 268 G CA 2.352 47.874 45.100 0.703 0.000 0.768 268 G HN 0.271 nan 8.290 nan 0.000 0.560 269 A N -0.205 122.771 122.820 0.259 0.000 1.940 269 A HA -0.118 4.201 4.320 -0.003 0.000 0.219 269 A C 2.419 180.020 177.584 0.028 0.000 1.176 269 A CA 2.093 54.182 52.037 0.087 0.000 0.631 269 A CB -0.345 18.683 19.000 0.047 0.000 0.814 269 A HN 0.362 nan 8.150 nan 0.000 0.446 270 Q N -1.034 118.803 119.800 0.062 0.000 2.079 270 Q HA -0.116 4.223 4.340 -0.003 0.000 0.200 270 Q C 2.125 178.088 176.000 -0.062 0.000 0.974 270 Q CA 1.323 57.136 55.803 0.017 0.000 0.840 270 Q CB -0.679 28.061 28.738 0.003 0.000 0.898 270 Q HN 0.602 nan 8.270 nan 0.000 0.430 271 L N 1.547 122.838 121.223 0.114 0.000 2.083 271 L HA -0.191 4.148 4.340 -0.003 0.000 0.209 271 L C 1.882 178.719 176.870 -0.055 0.000 1.083 271 L CA 2.092 56.955 54.840 0.039 0.000 0.752 271 L CB -0.800 41.406 42.059 0.245 0.000 0.899 271 L HN 0.201 nan 8.230 nan 0.000 0.433 272 N N -0.377 118.149 118.700 -0.290 0.000 2.106 272 N HA -0.149 4.590 4.740 -0.003 0.000 0.188 272 N C 1.827 177.042 175.510 -0.491 0.000 1.029 272 N CA 1.511 54.040 53.050 -0.870 0.000 0.848 272 N CB -0.265 37.311 38.487 -1.519 0.000 1.007 272 N HN 0.441 nan 8.380 nan 0.000 0.423 273 A N 0.806 123.443 122.820 -0.303 0.000 2.019 273 A HA -0.100 4.219 4.320 -0.003 0.000 0.219 273 A C 2.031 179.475 177.584 -0.234 0.000 1.164 273 A CA 1.625 53.565 52.037 -0.162 0.000 0.644 273 A CB -0.777 18.251 19.000 0.047 0.000 0.805 273 A HN 0.681 nan 8.150 nan 0.000 0.449 274 M N -2.018 117.281 119.600 -0.502 0.000 2.431 274 M HA 0.293 4.771 4.480 -0.003 0.000 0.237 274 M C 1.406 177.501 176.300 -0.343 0.000 1.130 274 M CA 0.851 55.689 55.300 -0.769 0.000 1.002 274 M CB -0.070 31.605 32.600 -1.542 0.000 1.524 274 M HN 0.219 nan 8.290 nan 0.000 0.482 275 K N 1.731 121.998 120.400 -0.222 0.000 2.009 275 K HA -0.101 4.218 4.320 -0.003 0.000 0.210 275 K C 1.995 178.520 176.600 -0.127 0.000 1.049 275 K CA 2.179 58.364 56.287 -0.169 0.000 0.929 275 K CB -0.522 31.673 32.500 -0.508 0.000 0.714 275 K HN 0.509 nan 8.250 nan 0.000 0.440 276 G N 0.535 109.264 108.800 -0.118 0.000 2.422 276 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.218 276 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.218 276 G C 1.143 176.046 174.900 0.005 0.000 1.146 276 G CA 1.248 46.316 45.100 -0.054 0.000 0.769 276 G HN 0.541 nan 8.290 nan 0.000 0.547 277 D N 0.006 120.436 120.400 0.049 0.000 2.123 277 D HA -0.075 4.564 4.640 -0.003 0.000 0.196 277 D C 2.513 178.878 176.300 0.108 0.000 0.992 277 D CA 0.691 54.784 54.000 0.155 0.000 0.833 277 D CB -0.151 40.848 40.800 0.333 0.000 0.954 277 D HN 0.318 nan 8.370 nan 0.000 0.455 278 L N -0.046 121.140 121.223 -0.062 0.000 2.046 278 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 278 L C 2.663 179.478 176.870 -0.091 0.000 1.077 278 L CA 1.152 55.849 54.840 -0.239 0.000 0.747 278 L CB -0.416 41.456 42.059 -0.312 0.000 0.896 278 L HN 0.140 nan 8.230 nan 0.000 0.432 279 Q N -0.491 119.288 119.800 -0.035 0.000 2.061 279 Q HA -0.218 4.121 4.340 -0.003 0.000 0.204 279 Q C 2.446 178.450 176.000 0.008 0.000 0.984 279 Q CA 2.131 57.926 55.803 -0.013 0.000 0.846 279 Q CB -0.185 28.541 28.738 -0.020 0.000 0.902 279 Q HN 0.652 nan 8.270 nan 0.000 0.421 280 S N 0.150 115.868 115.700 0.030 0.000 2.345 280 S HA -0.121 4.347 4.470 -0.003 0.000 0.220 280 S C 2.151 176.793 174.600 0.069 0.000 1.031 280 S CA 1.352 59.581 58.200 0.049 0.000 0.996 280 S CB -0.462 62.776 63.200 0.065 0.000 0.882 280 S HN 0.198 nan 8.310 nan 0.000 0.445 281 S N 2.536 118.303 115.700 0.113 0.000 2.382 281 S HA 0.134 4.602 4.470 -0.003 0.000 0.228 281 S C 1.683 176.346 174.600 0.105 0.000 1.027 281 S CA 1.266 59.561 58.200 0.159 0.000 0.991 281 S CB -0.542 62.872 63.200 0.358 0.000 0.823 281 S HN 0.478 nan 8.310 nan 0.000 0.469 282 L N 0.668 121.918 121.223 0.045 0.000 2.592 282 L HA 0.292 4.630 4.340 -0.003 0.000 0.227 282 L C 1.265 178.145 176.870 0.017 0.000 1.127 282 L CA 0.147 55.000 54.840 0.021 0.000 0.884 282 L CB -0.640 41.404 42.059 -0.026 0.000 1.065 282 L HN 0.454 nan 8.230 nan 0.000 0.457 283 G N 0.875 109.688 108.800 0.020 0.000 2.326 283 G HA2 -0.251 3.708 3.960 -0.003 0.000 0.286 283 G HA3 -0.251 3.708 3.960 -0.003 0.000 0.286 283 G C 0.804 175.708 174.900 0.006 0.000 1.096 283 G CA 0.341 45.450 45.100 0.015 0.000 1.003 283 G HN 0.414 nan 8.290 nan 0.000 0.503 284 A N -0.127 122.694 122.820 0.002 0.000 1.878 284 A HA 0.643 4.962 4.320 -0.003 0.000 0.213 284 A C 2.516 180.095 177.584 -0.008 0.000 1.192 284 A CA 1.972 54.007 52.037 -0.003 0.000 0.619 284 A CB -0.537 18.461 19.000 -0.004 0.000 0.837 284 A HN 2.742 nan 8.150 nan 0.000 0.446 285 G N 0.000 108.795 108.800 -0.008 0.000 5.446 285 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 285 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 285 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 285 G HN 0.000 nan 8.290 nan 0.000 0.925