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 3dro_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 2 L N 2.973 124.176 121.223 -0.034 0.000 2.448 2 L HA 0.302 4.624 4.340 -0.030 0.000 0.278 2 L C 0.361 177.234 176.870 0.006 0.000 1.201 2 L CA -0.116 54.699 54.840 -0.043 0.000 1.036 2 L CB 0.047 42.095 42.059 -0.019 0.000 1.325 2 L HN 0.377 nan 8.230 nan 0.000 0.441 3 Q N 4.261 124.064 119.800 0.006 0.000 2.614 3 Q HA 0.288 4.609 4.340 -0.030 0.000 0.244 3 Q C -0.556 175.466 176.000 0.036 0.000 1.097 3 Q CA 0.123 55.942 55.803 0.026 0.000 0.986 3 Q CB 1.501 30.253 28.738 0.025 0.000 1.308 3 Q HN 0.756 nan 8.270 nan 0.000 0.546 4 L N -0.128 121.122 121.223 0.045 0.000 4.078 4 L HA 0.111 4.433 4.340 -0.030 0.000 0.259 4 L C -1.461 175.444 176.870 0.059 0.000 1.029 4 L CA -0.224 54.644 54.840 0.047 0.000 1.313 4 L CB 1.061 43.130 42.059 0.017 0.000 2.018 4 L HN 0.711 nan 8.230 nan 0.000 0.667 5 T N 0.444 115.040 114.554 0.069 0.000 2.963 5 T HA 0.264 4.596 4.350 -0.030 0.000 0.343 5 T C -0.143 174.613 174.700 0.093 0.000 1.146 5 T CA -0.453 61.694 62.100 0.078 0.000 1.016 5 T CB 1.302 70.210 68.868 0.067 0.000 1.046 5 T HN 0.716 nan 8.240 nan 0.000 0.496 6 Q N 3.860 123.724 119.800 0.107 0.000 2.242 6 Q HA 0.156 4.478 4.340 -0.030 0.000 0.284 6 Q C 0.134 176.215 176.000 0.134 0.000 1.130 6 Q CA -0.068 55.821 55.803 0.142 0.000 0.940 6 Q CB 0.321 29.155 28.738 0.159 0.000 1.146 6 Q HN 0.668 nan 8.270 nan 0.000 0.388 7 S N 4.777 120.560 115.700 0.137 0.000 2.659 7 S HA 0.056 4.508 4.470 -0.030 0.000 0.243 7 S C -2.277 172.377 174.600 0.091 0.000 1.375 7 S CA -0.137 58.124 58.200 0.102 0.000 0.991 7 S CB -0.200 63.054 63.200 0.089 0.000 0.898 7 S HN 0.862 nan 8.310 nan 0.000 0.520 8 P HA -0.121 nan 4.420 nan 0.000 0.229 8 P C -0.383 176.956 177.300 0.065 0.000 1.028 8 P CA 0.785 63.917 63.100 0.053 0.000 0.829 8 P CB -0.689 31.034 31.700 0.037 0.000 0.734 9 S N 1.010 116.745 115.700 0.058 0.000 2.506 9 S HA 0.405 4.857 4.470 -0.030 0.000 0.245 9 S C 0.291 174.924 174.600 0.055 0.000 1.088 9 S CA -0.033 58.203 58.200 0.059 0.000 1.099 9 S CB -0.130 63.102 63.200 0.053 0.000 0.805 9 S HN 0.511 nan 8.310 nan 0.000 0.461 10 S N 0.524 116.263 115.700 0.064 0.000 3.572 10 S HA 0.143 4.595 4.470 -0.030 0.000 0.116 10 S C -0.606 174.045 174.600 0.086 0.000 0.834 10 S CA -0.617 57.628 58.200 0.074 0.000 0.803 10 S CB -1.150 62.076 63.200 0.043 0.000 1.335 10 S HN 0.319 nan 8.310 nan 0.000 0.650 11 L N 2.163 123.450 121.223 0.107 0.000 2.473 11 L HA 0.622 4.944 4.340 -0.030 0.000 0.265 11 L C 0.880 177.850 176.870 0.166 0.000 1.243 11 L CA 0.919 55.826 54.840 0.112 0.000 0.822 11 L CB 1.021 43.137 42.059 0.094 0.000 1.101 11 L HN 0.617 nan 8.230 nan 0.000 0.507 12 S N 0.610 116.416 115.700 0.177 0.000 2.511 12 S HA 0.814 5.266 4.470 -0.030 0.000 0.233 12 S C -1.031 173.705 174.600 0.227 0.000 1.104 12 S CA -0.034 58.312 58.200 0.242 0.000 1.129 12 S CB 0.306 63.632 63.200 0.210 0.000 1.159 12 S HN 0.905 nan 8.310 nan 0.000 0.451 13 A N 2.863 125.862 122.820 0.298 0.000 2.566 13 A HA 0.928 5.230 4.320 -0.030 0.000 0.292 13 A C -0.191 177.623 177.584 0.384 0.000 1.112 13 A CA -0.650 51.542 52.037 0.259 0.000 0.707 13 A CB 1.639 20.733 19.000 0.156 0.000 1.302 13 A HN 0.610 nan 8.150 nan 0.000 0.409 14 S N -1.029 114.819 115.700 0.247 0.000 2.719 14 S HA 0.584 5.036 4.470 -0.030 0.000 0.285 14 S C -0.069 174.679 174.600 0.246 0.000 1.137 14 S CA -0.505 57.866 58.200 0.285 0.000 1.012 14 S CB 1.244 64.523 63.200 0.131 0.000 1.134 14 S HN 0.683 nan 8.310 nan 0.000 0.544 15 V N 1.373 121.420 119.914 0.221 0.000 2.488 15 V HA 0.520 4.622 4.120 -0.030 0.000 0.277 15 V C 1.259 177.366 176.094 0.021 0.000 1.046 15 V CA 1.063 63.415 62.300 0.087 0.000 0.986 15 V CB 0.010 31.902 31.823 0.114 0.000 0.989 15 V HN 1.244 nan 8.190 nan 0.000 0.475 16 G N 3.783 112.561 108.800 -0.037 0.000 2.195 16 G HA2 -0.174 3.768 3.960 -0.030 0.000 0.224 16 G HA3 -0.174 3.768 3.960 -0.030 0.000 0.224 16 G C -0.020 174.852 174.900 -0.047 0.000 0.990 16 G CA -0.039 45.036 45.100 -0.041 0.000 0.639 16 G HN 0.641 nan 8.290 nan 0.000 0.514 17 D N 0.032 120.407 120.400 -0.042 0.000 2.371 17 D HA 0.559 5.181 4.640 -0.030 0.000 0.242 17 D C 0.863 177.115 176.300 -0.081 0.000 1.218 17 D CA 0.116 54.092 54.000 -0.040 0.000 0.945 17 D CB 0.698 41.492 40.800 -0.009 0.000 1.137 17 D HN 0.626 nan 8.370 nan 0.000 0.464 18 R N 1.003 121.458 120.500 -0.075 0.000 2.435 18 R HA 0.529 4.851 4.340 -0.030 0.000 0.308 18 R C -1.035 175.208 176.300 -0.095 0.000 0.975 18 R CA -0.634 55.405 56.100 -0.102 0.000 0.867 18 R CB 0.279 30.525 30.300 -0.090 0.000 1.171 18 R HN 0.535 nan 8.270 nan 0.000 0.470 19 I N -0.085 120.409 120.570 -0.126 0.000 2.646 19 I HA 0.648 4.800 4.170 -0.030 0.000 0.299 19 I C -1.097 174.927 176.117 -0.155 0.000 1.036 19 I CA -0.851 60.378 61.300 -0.119 0.000 1.074 19 I CB 2.883 40.814 38.000 -0.116 0.000 1.258 19 I HN 0.461 nan 8.210 nan 0.000 0.430 20 T N 6.704 121.181 114.554 -0.128 0.000 2.847 20 T HA 0.550 4.882 4.350 -0.030 0.000 0.291 20 T C -0.204 174.420 174.700 -0.125 0.000 0.998 20 T CA -0.396 61.617 62.100 -0.145 0.000 0.967 20 T CB 0.953 69.760 68.868 -0.103 0.000 0.954 20 T HN 0.615 nan 8.240 nan 0.000 0.441 21 I N 1.158 121.616 120.570 -0.187 0.000 2.460 21 I HA 0.832 4.984 4.170 -0.030 0.000 0.298 21 I C 0.234 176.341 176.117 -0.017 0.000 0.989 21 I CA -0.772 60.467 61.300 -0.101 0.000 1.173 21 I CB 1.939 39.857 38.000 -0.136 0.000 1.338 21 I HN 0.561 nan 8.210 nan 0.000 0.456 22 T N 2.119 116.762 114.554 0.147 0.000 2.950 22 T HA 0.587 4.919 4.350 -0.030 0.000 0.288 22 T C -0.697 174.257 174.700 0.423 0.000 1.035 22 T CA -0.765 61.505 62.100 0.284 0.000 1.028 22 T CB 1.659 70.629 68.868 0.170 0.000 1.109 22 T HN 0.886 nan 8.240 nan 0.000 0.514 23 c N 2.033 120.890 118.600 0.429 0.000 2.522 23 c HA 0.681 5.233 4.570 -0.030 0.000 0.344 23 c C -0.209 174.028 174.090 0.244 0.000 1.104 23 c CA -0.614 55.871 56.329 0.261 0.000 1.317 23 c CB -0.159 42.372 42.510 0.035 0.000 1.896 23 c HN 1.084 nan 8.230 nan 0.000 0.443 24 R N 3.275 123.878 120.500 0.172 0.000 2.486 24 R HA 0.774 5.096 4.340 -0.030 0.000 0.286 24 R C -0.246 176.135 176.300 0.135 0.000 0.999 24 R CA 0.037 56.234 56.100 0.162 0.000 0.993 24 R CB 1.480 31.848 30.300 0.113 0.000 1.084 24 R HN 0.878 nan 8.270 nan 0.000 0.487 25 A N 1.116 124.030 122.820 0.158 0.000 2.355 25 A HA 0.282 4.584 4.320 -0.030 0.000 0.317 25 A C 0.623 178.268 177.584 0.103 0.000 1.094 25 A CA -0.661 51.450 52.037 0.125 0.000 0.764 25 A CB 1.497 20.597 19.000 0.166 0.000 1.230 25 A HN 0.894 nan 8.150 nan 0.000 0.448 26 S N 1.376 117.117 115.700 0.069 0.000 2.447 26 S HA -0.018 4.434 4.470 -0.030 0.000 0.233 26 S C 0.671 175.298 174.600 0.045 0.000 1.006 26 S CA 1.115 59.342 58.200 0.045 0.000 0.957 26 S CB -0.132 63.078 63.200 0.017 0.000 0.773 26 S HN 0.764 nan 8.310 nan 0.000 0.507 27 Q N -0.177 119.667 119.800 0.073 0.000 2.423 27 Q HA 0.590 4.912 4.340 -0.030 0.000 0.278 27 Q C -0.327 175.811 176.000 0.230 0.000 1.097 27 Q CA -0.647 55.219 55.803 0.105 0.000 0.809 27 Q CB 2.027 30.751 28.738 -0.023 0.000 1.391 27 Q HN 0.410 nan 8.270 nan 0.000 0.428 28 G N 0.259 109.197 108.800 0.230 0.000 2.380 28 G HA2 0.287 4.229 3.960 -0.030 0.000 0.242 28 G HA3 0.287 4.229 3.960 -0.030 0.000 0.242 28 G C 0.154 175.185 174.900 0.218 0.000 1.298 28 G CA 0.004 45.222 45.100 0.196 0.000 0.878 28 G HN 0.605 nan 8.290 nan 0.000 0.542 29 V N 1.016 120.982 119.914 0.087 0.000 2.804 29 V HA 0.407 4.509 4.120 -0.030 0.000 0.360 29 V C 1.043 176.881 176.094 -0.426 0.000 1.282 29 V CA 0.621 62.808 62.300 -0.189 0.000 1.274 29 V CB -1.221 30.587 31.823 -0.024 0.000 1.415 29 V HN 1.590 nan 8.190 nan 0.000 0.610 30 T N -0.154 114.132 114.554 -0.446 0.000 13.588 30 T HA -0.384 3.948 4.350 -0.030 0.000 0.411 30 T C 1.078 175.773 174.700 -0.008 0.000 1.448 30 T CA 2.626 64.558 62.100 -0.280 0.000 2.302 30 T CB -2.239 66.380 68.868 -0.415 0.000 2.729 30 T HN 2.089 nan 8.240 nan 0.000 0.423 31 S N 0.659 116.343 115.700 -0.026 0.000 2.952 31 S HA 0.691 5.143 4.470 -0.030 0.000 0.251 31 S C 0.776 175.350 174.600 -0.043 0.000 1.021 31 S CA 0.339 58.603 58.200 0.106 0.000 1.067 31 S CB 0.571 63.819 63.200 0.081 0.000 1.002 31 S HN 1.530 nan 8.310 nan 0.000 0.574 32 A N 1.613 124.343 122.820 -0.149 0.000 2.958 32 A HA 0.626 4.927 4.320 -0.030 0.000 0.247 32 A C -0.119 177.279 177.584 -0.310 0.000 1.679 32 A CA -0.201 51.723 52.037 -0.187 0.000 1.345 32 A CB -0.718 18.190 19.000 -0.155 0.000 1.013 32 A HN 0.680 nan 8.150 nan 0.000 0.641 33 L N 0.447 121.441 121.223 -0.382 0.000 2.385 33 L HA 0.793 5.115 4.340 -0.030 0.000 0.273 33 L C -0.156 176.473 176.870 -0.403 0.000 0.990 33 L CA -0.197 54.306 54.840 -0.562 0.000 0.821 33 L CB 1.938 43.331 42.059 -1.109 0.000 1.279 33 L HN 0.300 nan 8.230 nan 0.000 0.412 34 A N 3.499 126.065 122.820 -0.423 0.000 2.356 34 A HA 0.772 5.074 4.320 -0.030 0.000 0.323 34 A C -2.031 175.238 177.584 -0.525 0.000 1.119 34 A CA -0.434 51.383 52.037 -0.367 0.000 0.790 34 A CB 0.816 19.629 19.000 -0.312 0.000 1.273 34 A HN 0.734 nan 8.150 nan 0.000 0.452 35 W N 0.270 121.345 121.300 -0.375 0.000 2.632 35 W HA 0.668 5.314 4.660 -0.024 0.000 0.328 35 W C -1.207 175.079 176.519 -0.388 0.000 1.044 35 W CA 0.107 57.328 57.345 -0.207 0.000 1.225 35 W CB 1.633 31.068 29.460 -0.041 0.000 1.396 35 W HN 0.621 nan 8.180 nan 0.000 0.499 36 Y N 1.194 121.761 120.300 0.444 0.000 2.545 36 Y HA 0.559 5.094 4.550 -0.026 0.000 0.348 36 Y C -0.147 175.889 175.900 0.227 0.000 1.002 36 Y CA -1.710 56.559 58.100 0.281 0.000 1.039 36 Y CB 2.031 40.639 38.460 0.247 0.000 1.271 36 Y HN 0.276 nan 8.280 nan 0.000 0.467 37 R N 2.438 123.030 120.500 0.154 0.000 2.439 37 R HA 0.427 4.748 4.340 -0.030 0.000 0.310 37 R C -1.485 174.752 176.300 -0.105 0.000 0.955 37 R CA -0.587 55.352 56.100 -0.269 0.000 0.853 37 R CB 1.483 31.561 30.300 -0.369 0.000 1.171 37 R HN 0.911 nan 8.270 nan 0.000 0.449 38 Q N 4.061 123.802 119.800 -0.098 0.000 2.312 38 Q HA 0.282 4.604 4.340 -0.030 0.000 0.263 38 Q C -1.363 174.620 176.000 -0.028 0.000 0.995 38 Q CA -0.842 54.962 55.803 0.002 0.000 0.853 38 Q CB 1.552 30.353 28.738 0.105 0.000 1.300 38 Q HN 0.671 nan 8.270 nan 0.000 0.448 39 K N 3.598 123.998 120.400 0.001 0.000 2.507 39 K HA 0.479 4.781 4.320 -0.030 0.000 0.253 39 K C -2.624 173.999 176.600 0.038 0.000 0.969 39 K CA -1.753 54.549 56.287 0.024 0.000 0.908 39 K CB 1.220 33.740 32.500 0.033 0.000 1.127 39 K HN 0.332 nan 8.250 nan 0.000 0.437 40 P HA -0.214 nan 4.420 nan 0.000 0.255 40 P C 0.586 177.907 177.300 0.034 0.000 1.104 40 P CA 2.259 65.387 63.100 0.047 0.000 0.764 40 P CB 0.175 31.911 31.700 0.060 0.000 0.682 41 G N 1.454 110.269 108.800 0.025 0.000 3.033 41 G HA2 -0.134 3.808 3.960 -0.030 0.000 0.196 41 G HA3 -0.134 3.808 3.960 -0.030 0.000 0.196 41 G C 0.202 175.107 174.900 0.008 0.000 1.078 41 G CA 0.212 45.322 45.100 0.016 0.000 0.805 41 G HN 0.649 nan 8.290 nan 0.000 0.472 42 S N 1.526 117.231 115.700 0.008 0.000 2.900 42 S HA 0.833 5.285 4.470 -0.030 0.000 0.320 42 S C -2.954 171.636 174.600 -0.016 0.000 1.130 42 S CA -0.919 57.279 58.200 -0.003 0.000 0.863 42 S CB 2.113 65.314 63.200 0.002 0.000 1.295 42 S HN 0.466 nan 8.310 nan 0.000 0.596 43 P HA 0.336 nan 4.420 nan 0.000 0.272 43 P C -2.820 174.460 177.300 -0.033 0.000 1.230 43 P CA -0.987 62.085 63.100 -0.046 0.000 0.788 43 P CB -1.082 30.593 31.700 -0.041 0.000 0.949 44 P HA 0.140 nan 4.420 nan 0.000 0.267 44 P C -0.419 176.930 177.300 0.080 0.000 1.200 44 P CA 0.343 63.426 63.100 -0.029 0.000 0.772 44 P CB 0.346 31.903 31.700 -0.238 0.000 0.855 45 Q N 1.986 121.898 119.800 0.187 0.000 2.340 45 Q HA 0.421 4.743 4.340 -0.030 0.000 0.268 45 Q C -1.259 174.911 176.000 0.284 0.000 1.031 45 Q CA -1.096 54.817 55.803 0.183 0.000 0.804 45 Q CB 1.261 30.035 28.738 0.061 0.000 1.286 45 Q HN 0.284 nan 8.270 nan 0.000 0.448 46 L N 4.833 126.203 121.223 0.246 0.000 2.410 46 L HA 0.149 4.471 4.340 -0.030 0.000 0.273 46 L C -0.613 176.239 176.870 -0.031 0.000 1.144 46 L CA 0.774 55.647 54.840 0.056 0.000 0.863 46 L CB 0.462 42.566 42.059 0.076 0.000 1.140 46 L HN 0.910 nan 8.230 nan 0.000 0.463 47 L N 5.150 126.316 121.223 -0.095 0.000 2.519 47 L HA 0.347 4.669 4.340 -0.030 0.000 0.194 47 L C -0.142 176.722 176.870 -0.009 0.000 1.072 47 L CA -0.124 54.646 54.840 -0.117 0.000 0.845 47 L CB 0.043 41.962 42.059 -0.233 0.000 1.138 47 L HN 0.403 nan 8.230 nan 0.000 0.487 48 I N 0.388 120.973 120.570 0.026 0.000 2.465 48 I HA 0.286 4.438 4.170 -0.030 0.000 0.291 48 I C -1.058 175.086 176.117 0.046 0.000 1.014 48 I CA -0.705 60.626 61.300 0.053 0.000 1.093 48 I CB 1.453 39.548 38.000 0.158 0.000 1.267 48 I HN 0.053 nan 8.210 nan 0.000 0.431 49 Y N 2.131 122.418 120.300 -0.022 0.000 2.485 49 Y HA 0.599 5.137 4.550 -0.020 0.000 0.345 49 Y C 0.303 176.190 175.900 -0.021 0.000 0.998 49 Y CA -1.369 56.697 58.100 -0.057 0.000 1.059 49 Y CB 1.103 39.533 38.460 -0.051 0.000 1.234 49 Y HN 0.677 nan 8.280 nan 0.000 0.461 50 D N 2.123 122.561 120.400 0.063 0.000 2.870 50 D HA -0.273 4.349 4.640 -0.030 0.000 0.228 50 D C 1.020 177.304 176.300 -0.027 0.000 1.147 50 D CA 1.840 55.843 54.000 0.006 0.000 0.757 50 D CB -1.145 39.685 40.800 0.051 0.000 1.091 50 D HN 1.709 nan 8.370 nan 0.000 0.429 51 A N -1.667 121.154 122.820 0.001 0.000 3.292 51 A HA -0.367 3.935 4.320 -0.030 0.000 0.241 51 A C 1.791 179.465 177.584 0.149 0.000 0.569 51 A CA 3.096 55.226 52.037 0.154 0.000 1.149 51 A CB -2.100 17.093 19.000 0.321 0.000 1.321 51 A HN 1.457 nan 8.150 nan 0.000 0.679 52 S N -2.138 113.561 115.700 -0.000 0.000 2.787 52 S HA 0.529 4.981 4.470 -0.030 0.000 0.255 52 S C 0.292 174.801 174.600 -0.152 0.000 1.051 52 S CA 0.843 59.021 58.200 -0.037 0.000 1.124 52 S CB 0.274 63.461 63.200 -0.022 0.000 1.104 52 S HN 0.933 nan 8.310 nan 0.000 0.623 53 S N 2.497 117.986 115.700 -0.352 0.000 2.430 53 S HA 0.418 4.870 4.470 -0.030 0.000 0.289 53 S C -0.268 174.025 174.600 -0.511 0.000 1.143 53 S CA -0.585 57.260 58.200 -0.592 0.000 1.067 53 S CB 0.712 63.163 63.200 -1.248 0.000 0.964 53 S HN 0.537 nan 8.310 nan 0.000 0.485 54 L N 3.622 124.730 121.223 -0.193 0.000 2.477 54 L HA 0.166 4.488 4.340 -0.030 0.000 0.272 54 L C 0.544 177.481 176.870 0.111 0.000 1.157 54 L CA -0.296 54.531 54.840 -0.021 0.000 0.889 54 L CB 0.490 42.566 42.059 0.028 0.000 1.158 54 L HN 0.586 nan 8.230 nan 0.000 0.473 55 E N 3.935 124.250 120.200 0.192 0.000 2.344 55 E HA -0.003 4.329 4.350 -0.030 0.000 0.270 55 E C -0.167 176.529 176.600 0.160 0.000 1.021 55 E CA 0.081 56.654 56.400 0.289 0.000 0.887 55 E CB 1.023 30.843 29.700 0.199 0.000 0.997 55 E HN 0.512 nan 8.360 nan 0.000 0.429 56 S N 3.416 119.202 115.700 0.142 0.000 2.563 56 S HA 0.301 4.753 4.470 -0.030 0.000 0.294 56 S C 1.121 175.760 174.600 0.065 0.000 1.279 56 S CA 1.135 59.387 58.200 0.088 0.000 1.069 56 S CB -0.463 62.773 63.200 0.060 0.000 0.828 56 S HN 1.097 nan 8.310 nan 0.000 0.497 57 G N 2.852 111.689 108.800 0.062 0.000 2.194 57 G HA2 -0.217 3.725 3.960 -0.030 0.000 0.236 57 G HA3 -0.217 3.725 3.960 -0.030 0.000 0.236 57 G C 0.043 174.982 174.900 0.065 0.000 0.987 57 G CA 0.009 45.142 45.100 0.055 0.000 0.635 57 G HN 1.011 nan 8.290 nan 0.000 0.520 58 V N 2.272 122.231 119.914 0.075 0.000 2.509 58 V HA 0.487 4.589 4.120 -0.030 0.000 0.284 58 V C -1.344 174.858 176.094 0.179 0.000 1.047 58 V CA -1.484 60.871 62.300 0.091 0.000 0.952 58 V CB 1.328 33.169 31.823 0.030 0.000 0.988 58 V HN 0.136 nan 8.190 nan 0.000 0.469 59 P HA -0.005 nan 4.420 nan 0.000 0.264 59 P C 0.900 178.336 177.300 0.226 0.000 1.179 59 P CA 0.269 63.526 63.100 0.262 0.000 0.763 59 P CB 0.437 32.333 31.700 0.327 0.000 0.806 60 S N 3.345 119.099 115.700 0.090 0.000 2.469 60 S HA -0.206 4.246 4.470 -0.030 0.000 0.238 60 S C 1.493 176.080 174.600 -0.022 0.000 0.998 60 S CA 0.689 58.915 58.200 0.043 0.000 0.957 60 S CB -0.688 62.519 63.200 0.011 0.000 0.764 60 S HN 0.574 nan 8.310 nan 0.000 0.514 61 R N 0.079 120.504 120.500 -0.125 0.000 2.237 61 R HA 0.123 4.445 4.340 -0.030 0.000 0.219 61 R C -0.346 175.712 176.300 -0.403 0.000 1.080 61 R CA 0.378 56.294 56.100 -0.306 0.000 0.995 61 R CB -0.610 29.420 30.300 -0.451 0.000 0.875 61 R HN 0.432 nan 8.270 nan 0.000 0.462 62 F N 1.820 121.736 119.950 -0.056 0.000 2.394 62 F HA 0.345 4.852 4.527 -0.032 0.000 0.340 62 F C 0.471 176.216 175.800 -0.091 0.000 1.105 62 F CA -0.464 57.488 58.000 -0.081 0.000 1.124 62 F CB 1.659 40.636 39.000 -0.039 0.000 1.145 62 F HN 0.059 nan 8.300 nan 0.000 0.505 63 S N 0.755 116.477 115.700 0.037 0.000 2.570 63 S HA 0.920 5.372 4.470 -0.030 0.000 0.270 63 S C -0.793 173.756 174.600 -0.085 0.000 1.149 63 S CA -0.901 57.284 58.200 -0.025 0.000 0.837 63 S CB 1.717 64.885 63.200 -0.054 0.000 1.124 63 S HN 0.991 nan 8.310 nan 0.000 0.465 64 G N 0.124 108.891 108.800 -0.055 0.000 2.620 64 G HA2 0.763 4.705 3.960 -0.030 0.000 0.301 64 G HA3 0.763 4.705 3.960 -0.030 0.000 0.301 64 G C -0.875 174.043 174.900 0.030 0.000 1.347 64 G CA -0.366 44.716 45.100 -0.030 0.000 0.971 64 G HN 1.627 nan 8.290 nan 0.000 0.488 65 S N -0.705 115.043 115.700 0.080 0.000 2.596 65 S HA 0.960 5.412 4.470 -0.030 0.000 0.270 65 S C -0.125 174.510 174.600 0.058 0.000 1.155 65 S CA 0.089 58.319 58.200 0.051 0.000 0.827 65 S CB 1.722 64.914 63.200 -0.013 0.000 1.130 65 S HN 2.714 nan 8.310 nan 0.000 0.467 66 G N -0.142 108.608 108.800 -0.083 0.000 2.459 66 G HA2 0.417 4.359 3.960 -0.030 0.000 0.685 66 G HA3 0.417 4.359 3.960 -0.030 0.000 0.685 66 G C -0.709 173.847 174.900 -0.573 0.000 1.303 66 G CA -0.198 44.677 45.100 -0.375 0.000 0.907 66 G HN 1.727 nan 8.290 nan 0.000 0.632 67 S N -0.674 114.533 115.700 -0.822 0.000 2.542 67 S HA 0.820 5.272 4.470 -0.030 0.000 0.276 67 S C 0.934 175.282 174.600 -0.421 0.000 1.148 67 S CA 1.438 59.330 58.200 -0.513 0.000 0.886 67 S CB 1.028 64.123 63.200 -0.176 0.000 1.109 67 S HN 2.945 nan 8.310 nan 0.000 0.458 68 G N 2.881 111.642 108.800 -0.065 0.000 4.163 68 G HA2 -0.346 3.596 3.960 -0.030 0.000 0.300 68 G HA3 -0.346 3.596 3.960 -0.030 0.000 0.300 68 G C 0.998 175.995 174.900 0.162 0.000 1.488 68 G CA 1.468 46.585 45.100 0.027 0.000 1.052 68 G HN 1.815 nan 8.290 nan 0.000 0.687 69 T N -1.657 112.911 114.554 0.023 0.000 2.971 69 T HA 0.552 4.884 4.350 -0.030 0.000 0.252 69 T C 0.512 175.281 174.700 0.114 0.000 1.022 69 T CA 1.328 63.509 62.100 0.136 0.000 0.980 69 T CB 0.957 69.869 68.868 0.074 0.000 1.044 69 T HN 0.464 nan 8.240 nan 0.000 0.501 70 E N 0.696 120.783 120.200 -0.188 0.000 2.187 70 E HA 0.699 5.031 4.350 -0.030 0.000 0.268 70 E C -1.607 174.717 176.600 -0.460 0.000 0.896 70 E CA -0.600 55.715 56.400 -0.142 0.000 0.766 70 E CB 1.261 30.894 29.700 -0.112 0.000 1.142 70 E HN 0.335 nan 8.360 nan 0.000 0.408 71 F N 0.502 120.529 119.950 0.128 0.000 2.591 71 F HA 0.573 5.083 4.527 -0.029 0.000 0.309 71 F C 0.049 176.044 175.800 0.325 0.000 1.098 71 F CA -0.830 57.301 58.000 0.218 0.000 0.937 71 F CB 2.234 41.378 39.000 0.240 0.000 1.250 71 F HN 0.277 nan 8.300 nan 0.000 0.447 72 T N 1.087 115.874 114.554 0.389 0.000 2.906 72 T HA 0.744 5.076 4.350 -0.030 0.000 0.295 72 T C -1.712 172.860 174.700 -0.212 0.000 1.061 72 T CA -0.806 61.362 62.100 0.113 0.000 1.000 72 T CB 2.080 70.951 68.868 0.005 0.000 1.103 72 T HN 0.754 nan 8.240 nan 0.000 0.486 73 L N 2.535 123.379 121.223 -0.633 0.000 2.471 73 L HA 0.485 4.807 4.340 -0.030 0.000 0.263 73 L C -1.080 175.486 176.870 -0.508 0.000 0.985 73 L CA -0.285 54.049 54.840 -0.844 0.000 0.868 73 L CB 1.332 42.293 42.059 -1.830 0.000 1.203 73 L HN 0.962 nan 8.230 nan 0.000 0.429 74 T N 5.692 120.062 114.554 -0.308 0.000 2.875 74 T HA 0.548 4.880 4.350 -0.030 0.000 0.284 74 T C 0.361 174.923 174.700 -0.231 0.000 0.995 74 T CA -0.225 61.731 62.100 -0.239 0.000 1.060 74 T CB 1.662 70.426 68.868 -0.173 0.000 0.967 74 T HN 0.458 nan 8.240 nan 0.000 0.476 75 I N 3.155 123.568 120.570 -0.261 0.000 2.412 75 I HA 0.128 4.280 4.170 -0.030 0.000 0.279 75 I C 1.761 177.715 176.117 -0.273 0.000 1.063 75 I CA -0.474 60.623 61.300 -0.338 0.000 1.193 75 I CB 1.126 38.908 38.000 -0.364 0.000 1.370 75 I HN 0.821 nan 8.210 nan 0.000 0.479 76 S N 3.108 118.660 115.700 -0.248 0.000 2.381 76 S HA -0.203 4.249 4.470 -0.030 0.000 0.230 76 S C 1.051 175.547 174.600 -0.172 0.000 1.052 76 S CA 1.640 59.731 58.200 -0.181 0.000 1.068 76 S CB -0.204 62.901 63.200 -0.158 0.000 0.918 76 S HN 0.635 nan 8.310 nan 0.000 0.448 77 T N 1.172 115.598 114.554 -0.213 0.000 2.937 77 T HA 0.466 4.798 4.350 -0.030 0.000 0.297 77 T C -0.922 173.643 174.700 -0.225 0.000 0.991 77 T CA -0.808 61.185 62.100 -0.178 0.000 0.990 77 T CB 0.957 69.742 68.868 -0.138 0.000 0.991 77 T HN 0.351 nan 8.240 nan 0.000 0.440 78 L N 6.179 127.281 121.223 -0.201 0.000 2.361 78 L HA 0.438 4.760 4.340 -0.030 0.000 0.278 78 L C 0.386 177.120 176.870 -0.226 0.000 1.113 78 L CA -0.217 54.471 54.840 -0.253 0.000 0.849 78 L CB 0.304 42.205 42.059 -0.263 0.000 1.155 78 L HN 0.666 nan 8.230 nan 0.000 0.452 79 R N 5.323 125.684 120.500 -0.232 0.000 2.691 79 R HA 0.393 4.715 4.340 -0.030 0.000 0.259 79 R C -1.818 174.401 176.300 -0.135 0.000 1.048 79 R CA -2.152 53.871 56.100 -0.128 0.000 1.086 79 R CB -0.228 30.036 30.300 -0.060 0.000 1.166 79 R HN 0.326 nan 8.270 nan 0.000 0.526 80 P HA -0.130 nan 4.420 nan 0.000 0.215 80 P C 0.545 177.962 177.300 0.195 0.000 1.157 80 P CA 1.241 64.463 63.100 0.204 0.000 0.863 80 P CB 0.181 31.980 31.700 0.164 0.000 0.787 81 E N -0.747 119.522 120.200 0.115 0.000 2.520 81 E HA -0.110 4.222 4.350 -0.030 0.000 0.201 81 E C 0.145 176.823 176.600 0.130 0.000 1.122 81 E CA 0.806 57.282 56.400 0.125 0.000 0.896 81 E CB -0.731 29.034 29.700 0.110 0.000 0.891 81 E HN 0.311 nan 8.360 nan 0.000 0.533 82 D N -0.006 120.427 120.400 0.055 0.000 2.417 82 D HA 0.074 4.696 4.640 -0.030 0.000 0.207 82 D C -0.418 175.942 176.300 0.101 0.000 1.075 82 D CA -0.085 53.977 54.000 0.102 0.000 0.851 82 D CB -0.022 40.773 40.800 -0.009 0.000 0.976 82 D HN 0.080 nan 8.370 nan 0.000 0.505 83 F N 1.619 121.675 119.950 0.178 0.000 2.556 83 F HA 0.423 4.934 4.527 -0.026 0.000 0.344 83 F C 0.929 176.809 175.800 0.134 0.000 1.255 83 F CA -0.247 57.851 58.000 0.164 0.000 1.091 83 F CB -0.056 39.009 39.000 0.108 0.000 1.325 83 F HN -0.156 nan 8.300 nan 0.000 0.627 84 A N 1.451 124.449 122.820 0.295 0.000 3.201 84 A HA 0.790 5.092 4.320 -0.030 0.000 0.303 84 A C -0.682 176.953 177.584 0.085 0.000 1.173 84 A CA -0.727 51.381 52.037 0.118 0.000 0.621 84 A CB 0.687 19.660 19.000 -0.044 0.000 1.468 84 A HN 0.192 nan 8.150 nan 0.000 0.632 85 T N 0.640 115.160 114.554 -0.057 0.000 2.823 85 T HA 0.650 4.982 4.350 -0.030 0.000 0.279 85 T C -1.584 172.978 174.700 -0.230 0.000 0.998 85 T CA 0.257 62.327 62.100 -0.051 0.000 0.994 85 T CB 0.512 69.351 68.868 -0.048 0.000 0.960 85 T HN 0.333 nan 8.240 nan 0.000 0.448 86 Y N 1.369 121.630 120.300 -0.065 0.000 2.409 86 Y HA 0.607 5.141 4.550 -0.026 0.000 0.339 86 Y C -0.564 175.324 175.900 -0.019 0.000 1.033 86 Y CA -0.992 57.167 58.100 0.099 0.000 1.094 86 Y CB 1.305 39.888 38.460 0.205 0.000 1.210 86 Y HN 0.586 nan 8.280 nan 0.000 0.456 87 Y N 0.939 121.546 120.300 0.512 0.000 2.512 87 Y HA 0.608 5.140 4.550 -0.030 0.000 0.348 87 Y C -0.293 175.789 175.900 0.305 0.000 0.990 87 Y CA -1.335 57.005 58.100 0.401 0.000 1.033 87 Y CB 1.731 40.408 38.460 0.361 0.000 1.259 87 Y HN 0.735 nan 8.280 nan 0.000 0.461 88 c N 1.046 119.716 118.600 0.116 0.000 2.493 88 c HA 0.829 5.381 4.570 -0.030 0.000 0.326 88 c C -0.834 173.125 174.090 -0.219 0.000 1.200 88 c CA -0.755 55.291 56.329 -0.472 0.000 1.739 88 c CB 1.273 43.075 42.510 -1.181 0.000 2.300 88 c HN 0.895 nan 8.230 nan 0.000 0.500 89 Q N 1.655 121.244 119.800 -0.352 0.000 2.289 89 Q HA 0.513 4.835 4.340 -0.030 0.000 0.270 89 Q C -1.373 174.349 176.000 -0.463 0.000 1.038 89 Q CA -0.091 55.415 55.803 -0.494 0.000 0.812 89 Q CB 2.172 30.478 28.738 -0.721 0.000 1.300 89 Q HN 0.942 nan 8.270 nan 0.000 0.427 90 Q N 2.366 121.913 119.800 -0.421 0.000 2.245 90 Q HA 0.531 4.853 4.340 -0.030 0.000 0.256 90 Q C -1.124 174.645 176.000 -0.385 0.000 0.942 90 Q CA -0.439 55.145 55.803 -0.365 0.000 0.896 90 Q CB 1.404 29.995 28.738 -0.244 0.000 1.272 90 Q HN 0.608 nan 8.270 nan 0.000 0.442 91 L N 1.780 122.748 121.223 -0.425 0.000 3.186 91 L HA 0.302 4.624 4.340 -0.030 0.000 0.292 91 L C 0.159 176.759 176.870 -0.449 0.000 1.303 91 L CA -0.016 54.400 54.840 -0.707 0.000 0.940 91 L CB -0.003 41.596 42.059 -0.767 0.000 1.358 91 L HN 0.928 nan 8.230 nan 0.000 0.581 92 H N -0.289 118.530 119.070 -0.419 0.000 2.557 92 H HA 0.353 4.893 4.556 -0.028 0.000 0.281 92 H C -0.242 174.709 175.328 -0.628 0.000 0.990 92 H CA 0.466 56.204 56.048 -0.516 0.000 1.278 92 H CB 0.477 29.900 29.762 -0.566 0.000 1.451 92 H HN 0.084 nan 8.280 nan 0.000 0.516 93 F N -0.441 119.381 119.950 -0.214 0.000 2.546 93 F HA 0.347 4.856 4.527 -0.030 0.000 0.320 93 F C -0.956 174.778 175.800 -0.110 0.000 1.076 93 F CA -1.091 56.793 58.000 -0.193 0.000 0.928 93 F CB 1.052 40.020 39.000 -0.054 0.000 1.189 93 F HN -0.131 nan 8.300 nan 0.000 0.465 94 Y N 2.607 123.051 120.300 0.241 0.000 2.308 94 Y HA 0.439 4.972 4.550 -0.028 0.000 0.329 94 Y C -1.736 174.218 175.900 0.091 0.000 1.111 94 Y CA -2.285 55.878 58.100 0.106 0.000 1.179 94 Y CB 0.281 38.741 38.460 0.001 0.000 1.201 94 Y HN 0.302 nan 8.280 nan 0.000 0.483 95 P HA 0.165 nan 4.420 nan 0.000 0.277 95 P C -0.972 176.465 177.300 0.227 0.000 1.240 95 P CA -0.398 62.824 63.100 0.203 0.000 0.798 95 P CB 0.845 32.615 31.700 0.117 0.000 0.979 96 H N 0.073 119.203 119.070 0.100 0.000 2.928 96 H HA 0.171 4.710 4.556 -0.028 0.000 0.338 96 H C 0.160 175.443 175.328 -0.075 0.000 1.047 96 H CA 0.059 56.083 56.048 -0.041 0.000 1.435 96 H CB 0.501 30.228 29.762 -0.058 0.000 1.428 96 H HN 0.321 nan 8.280 nan 0.000 0.590 97 T N 4.357 118.874 114.554 -0.062 0.000 2.829 97 T HA 0.295 4.627 4.350 -0.030 0.000 0.280 97 T C -0.602 173.927 174.700 -0.285 0.000 0.999 97 T CA -0.633 61.417 62.100 -0.082 0.000 0.983 97 T CB 0.651 69.520 68.868 0.001 0.000 0.968 97 T HN 0.236 nan 8.240 nan 0.000 0.446 98 F N 1.020 120.982 119.950 0.019 0.000 2.458 98 F HA 0.645 5.154 4.527 -0.030 0.000 0.330 98 F C 1.213 177.053 175.800 0.067 0.000 1.082 98 F CA -0.537 57.478 58.000 0.025 0.000 0.995 98 F CB 1.207 40.193 39.000 -0.023 0.000 1.170 98 F HN 0.674 nan 8.300 nan 0.000 0.478 99 G N 0.249 109.220 108.800 0.284 0.000 2.563 99 G HA2 0.381 4.323 3.960 -0.030 0.000 0.283 99 G HA3 0.381 4.323 3.960 -0.030 0.000 0.283 99 G C 0.989 176.071 174.900 0.304 0.000 1.309 99 G CA -0.253 44.975 45.100 0.214 0.000 1.022 99 G HN 0.883 nan 8.290 nan 0.000 0.501 100 G N -1.675 107.252 108.800 0.212 0.000 2.572 100 G HA2 0.457 4.399 3.960 -0.030 0.000 0.216 100 G HA3 0.457 4.399 3.960 -0.030 0.000 0.216 100 G C 0.929 175.942 174.900 0.188 0.000 1.133 100 G CA 1.000 46.224 45.100 0.206 0.000 0.791 100 G HN 1.995 nan 8.290 nan 0.000 0.538 101 G N -1.894 106.937 108.800 0.051 0.000 2.911 101 G HA2 0.204 4.146 3.960 -0.030 0.000 0.686 101 G HA3 0.204 4.146 3.960 -0.030 0.000 0.686 101 G C -0.669 174.174 174.900 -0.096 0.000 1.136 101 G CA -0.352 44.551 45.100 -0.330 0.000 0.764 101 G HN 0.508 nan 8.290 nan 0.000 0.626 102 T N 1.906 116.428 114.554 -0.053 0.000 2.861 102 T HA 0.777 5.109 4.350 -0.030 0.000 0.287 102 T C 0.263 175.036 174.700 0.122 0.000 1.003 102 T CA -0.606 61.539 62.100 0.075 0.000 0.977 102 T CB 1.239 70.190 68.868 0.138 0.000 0.996 102 T HN 0.972 nan 8.240 nan 0.000 0.448 103 R N 0.825 121.402 120.500 0.128 0.000 2.621 103 R HA 0.789 5.111 4.340 -0.030 0.000 0.292 103 R C -1.746 174.684 176.300 0.218 0.000 0.969 103 R CA -0.911 55.299 56.100 0.183 0.000 0.887 103 R CB 1.220 31.600 30.300 0.134 0.000 1.180 103 R HN 0.323 nan 8.270 nan 0.000 0.450 104 V N 3.216 123.312 119.914 0.303 0.000 2.326 104 V HA 0.198 4.300 4.120 -0.030 0.000 0.281 104 V C -0.624 175.762 176.094 0.487 0.000 1.015 104 V CA -0.806 61.697 62.300 0.339 0.000 0.823 104 V CB 0.861 32.858 31.823 0.290 0.000 1.009 104 V HN 0.942 nan 8.190 nan 0.000 0.436 105 D N 3.717 124.350 120.400 0.388 0.000 2.326 105 D HA 0.427 5.049 4.640 -0.030 0.000 0.251 105 D C -0.003 176.339 176.300 0.069 0.000 1.023 105 D CA -0.744 53.420 54.000 0.274 0.000 0.966 105 D CB 1.751 42.758 40.800 0.345 0.000 1.156 105 D HN 0.195 nan 8.370 nan 0.000 0.494 106 V N 0.881 120.504 119.914 -0.484 0.000 2.599 106 V HA 0.046 4.148 4.120 -0.030 0.000 0.300 106 V C 1.155 177.089 176.094 -0.268 0.000 1.034 106 V CA -0.017 61.876 62.300 -0.678 0.000 1.115 106 V CB 0.008 31.347 31.823 -0.805 0.000 0.934 106 V HN 0.466 nan 8.190 nan 0.000 0.485 107 R N 5.236 125.660 120.500 -0.126 0.000 2.308 107 R HA 0.576 4.898 4.340 -0.030 0.000 0.305 107 R C 0.016 176.136 176.300 -0.300 0.000 1.053 107 R CA -0.512 55.522 56.100 -0.109 0.000 0.957 107 R CB 0.706 31.059 30.300 0.089 0.000 1.022 107 R HN 0.952 nan 8.270 nan 0.000 0.461 108 R N 0.171 120.339 120.500 -0.553 0.000 2.781 108 R HA 0.326 4.648 4.340 -0.030 0.000 0.269 108 R C -1.020 175.197 176.300 -0.138 0.000 1.025 108 R CA -0.934 54.935 56.100 -0.385 0.000 0.914 108 R CB 0.634 30.633 30.300 -0.500 0.000 1.236 108 R HN 0.556 nan 8.270 nan 0.000 0.465 109 T N -0.656 113.883 114.554 -0.025 0.000 2.940 109 T HA 0.159 4.491 4.350 -0.030 0.000 0.309 109 T C 0.682 175.508 174.700 0.209 0.000 1.056 109 T CA -0.740 61.414 62.100 0.090 0.000 1.137 109 T CB 0.659 69.561 68.868 0.057 0.000 0.976 109 T HN 0.342 nan 8.240 nan 0.000 0.547 110 V N 2.598 122.669 119.914 0.262 0.000 2.584 110 V HA 0.360 4.462 4.120 -0.030 0.000 0.303 110 V C 0.832 177.086 176.094 0.267 0.000 1.035 110 V CA 0.432 62.922 62.300 0.316 0.000 1.172 110 V CB -0.690 31.258 31.823 0.207 0.000 0.896 110 V HN 1.232 nan 8.190 nan 0.000 0.486 111 A N 5.188 128.210 122.820 0.336 0.000 2.332 111 A HA 0.820 5.122 4.320 -0.030 0.000 0.300 111 A C 0.081 177.768 177.584 0.170 0.000 1.153 111 A CA -0.204 51.967 52.037 0.223 0.000 0.764 111 A CB 1.200 20.314 19.000 0.191 0.000 1.174 111 A HN 1.298 nan 8.150 nan 0.000 0.467 112 A N 4.624 127.488 122.820 0.073 0.000 2.440 112 A HA 0.660 4.962 4.320 -0.030 0.000 0.251 112 A C -2.043 175.482 177.584 -0.098 0.000 1.089 112 A CA -1.175 50.809 52.037 -0.088 0.000 0.779 112 A CB -0.293 18.702 19.000 -0.008 0.000 1.022 112 A HN 0.636 nan 8.150 nan 0.000 0.492 113 P HA 0.149 nan 4.420 nan 0.000 0.272 113 P C -0.557 176.729 177.300 -0.023 0.000 1.223 113 P CA -0.128 62.952 63.100 -0.033 0.000 0.784 113 P CB 0.861 32.428 31.700 -0.223 0.000 0.923 114 S N 1.116 116.862 115.700 0.077 0.000 2.430 114 S HA 0.281 4.733 4.470 -0.030 0.000 0.289 114 S C 0.210 174.781 174.600 -0.047 0.000 1.143 114 S CA -0.617 57.585 58.200 0.004 0.000 1.067 114 S CB 0.282 63.605 63.200 0.204 0.000 0.964 114 S HN 0.199 nan 8.310 nan 0.000 0.485 115 V N 4.932 124.670 119.914 -0.293 0.000 2.439 115 V HA 0.533 4.635 4.120 -0.030 0.000 0.282 115 V C -0.669 175.103 176.094 -0.537 0.000 1.039 115 V CA -0.426 61.721 62.300 -0.255 0.000 0.913 115 V CB 0.157 31.851 31.823 -0.216 0.000 0.983 115 V HN 0.704 nan 8.190 nan 0.000 0.460 116 F N 4.295 124.169 119.950 -0.128 0.000 2.565 116 F HA 0.655 5.164 4.527 -0.030 0.000 0.313 116 F C -0.219 175.328 175.800 -0.422 0.000 1.091 116 F CA -0.729 57.094 58.000 -0.295 0.000 0.915 116 F CB 1.945 40.726 39.000 -0.364 0.000 1.208 116 F HN 0.315 nan 8.300 nan 0.000 0.453 117 I N 2.990 123.381 120.570 -0.298 0.000 2.436 117 I HA 0.524 4.676 4.170 -0.030 0.000 0.289 117 I C -1.721 174.200 176.117 -0.327 0.000 1.010 117 I CA -0.683 60.534 61.300 -0.137 0.000 1.098 117 I CB 1.045 39.143 38.000 0.164 0.000 1.266 117 I HN 0.412 nan 8.210 nan 0.000 0.434 118 F N 8.786 128.848 119.950 0.187 0.000 2.375 118 F HA 0.505 5.013 4.527 -0.030 0.000 0.361 118 F C -1.994 173.709 175.800 -0.161 0.000 1.117 118 F CA -2.431 55.573 58.000 0.006 0.000 1.037 118 F CB 0.798 39.808 39.000 0.017 0.000 1.192 118 F HN 0.274 nan 8.300 nan 0.000 0.452 119 P HA 0.143 nan 4.420 nan 0.000 0.271 119 P C -2.591 174.499 177.300 -0.350 0.000 1.233 119 P CA -1.076 61.552 63.100 -0.786 0.000 0.789 119 P CB 0.273 31.267 31.700 -1.177 0.000 0.951 120 P HA 0.029 nan 4.420 nan 0.000 0.271 120 P C -0.062 177.100 177.300 -0.230 0.000 1.244 120 P CA 0.247 63.138 63.100 -0.349 0.000 0.793 120 P CB 0.146 31.471 31.700 -0.625 0.000 0.984 121 S N -0.384 115.215 115.700 -0.168 0.000 2.565 121 S HA 0.197 4.649 4.470 -0.030 0.000 0.290 121 S C 0.931 175.480 174.600 -0.085 0.000 1.150 121 S CA -0.588 57.547 58.200 -0.109 0.000 1.058 121 S CB 0.871 64.018 63.200 -0.090 0.000 1.032 121 S HN 0.536 nan 8.310 nan 0.000 0.510 122 D N 1.531 121.901 120.400 -0.050 0.000 2.158 122 D HA -0.288 4.333 4.640 -0.030 0.000 0.197 122 D C 1.302 177.587 176.300 -0.025 0.000 0.995 122 D CA 1.395 55.382 54.000 -0.022 0.000 0.846 122 D CB -0.279 40.517 40.800 -0.007 0.000 0.941 122 D HN 0.823 nan 8.370 nan 0.000 0.456 123 E N 0.720 120.899 120.200 -0.034 0.000 2.106 123 E HA -0.218 4.114 4.350 -0.030 0.000 0.192 123 E C 2.258 178.835 176.600 -0.038 0.000 0.984 123 E CA 0.664 57.046 56.400 -0.031 0.000 0.806 123 E CB -0.002 29.678 29.700 -0.033 0.000 0.750 123 E HN 0.376 nan 8.360 nan 0.000 0.458 124 Q N 0.385 120.151 119.800 -0.055 0.000 2.137 124 Q HA -0.068 4.254 4.340 -0.030 0.000 0.198 124 Q C 2.188 178.153 176.000 -0.060 0.000 0.960 124 Q CA 0.456 56.221 55.803 -0.063 0.000 0.847 124 Q CB 0.013 28.698 28.738 -0.090 0.000 0.915 124 Q HN 0.350 nan 8.270 nan 0.000 0.448 125 L N 1.590 122.775 121.223 -0.062 0.000 2.651 125 L HA -0.093 4.229 4.340 -0.030 0.000 0.236 125 L C 0.411 177.279 176.870 -0.004 0.000 1.173 125 L CA 0.961 55.778 54.840 -0.038 0.000 0.843 125 L CB -0.137 41.914 42.059 -0.013 0.000 0.964 125 L HN 0.186 nan 8.230 nan 0.000 0.454 126 K N -1.321 119.073 120.400 -0.010 0.000 2.752 126 K HA 0.268 4.570 4.320 -0.030 0.000 0.199 126 K C -0.082 176.513 176.600 -0.008 0.000 1.069 126 K CA 0.190 56.477 56.287 -0.000 0.000 1.033 126 K CB 1.069 33.571 32.500 0.003 0.000 1.229 126 K HN -0.027 nan 8.250 nan 0.000 0.572 127 S N -0.079 115.617 115.700 -0.008 0.000 2.436 127 S HA 0.169 4.621 4.470 -0.030 0.000 0.207 127 S C 1.038 175.633 174.600 -0.008 0.000 0.847 127 S CA 0.292 58.486 58.200 -0.011 0.000 1.623 127 S CB -0.054 63.134 63.200 -0.020 0.000 1.267 127 S HN 1.160 nan 8.310 nan 0.000 0.591 128 G N 0.799 109.597 108.800 -0.003 0.000 2.157 128 G HA2 -0.076 3.866 3.960 -0.030 0.000 0.239 128 G HA3 -0.076 3.866 3.960 -0.030 0.000 0.239 128 G C 0.191 175.093 174.900 0.003 0.000 0.982 128 G CA 0.627 45.730 45.100 0.006 0.000 0.650 128 G HN 1.806 nan 8.290 nan 0.000 0.527 129 T N -2.025 112.518 114.554 -0.018 0.000 2.883 129 T HA 0.884 5.216 4.350 -0.030 0.000 0.296 129 T C -0.701 173.948 174.700 -0.085 0.000 1.117 129 T CA 0.471 62.551 62.100 -0.033 0.000 1.006 129 T CB 2.007 70.853 68.868 -0.037 0.000 1.191 129 T HN 1.866 nan 8.240 nan 0.000 0.508 130 A N 1.854 124.601 122.820 -0.122 0.000 2.332 130 A HA 0.699 5.001 4.320 -0.030 0.000 0.300 130 A C -0.340 177.094 177.584 -0.250 0.000 1.153 130 A CA -0.718 51.154 52.037 -0.275 0.000 0.764 130 A CB 1.339 20.051 19.000 -0.481 0.000 1.174 130 A HN 0.768 nan 8.150 nan 0.000 0.467 131 S N 1.407 116.964 115.700 -0.238 0.000 2.520 131 S HA 0.466 4.918 4.470 -0.030 0.000 0.324 131 S C -0.277 174.210 174.600 -0.188 0.000 1.069 131 S CA -0.497 57.590 58.200 -0.187 0.000 1.121 131 S CB 1.131 64.258 63.200 -0.122 0.000 0.971 131 S HN 1.259 nan 8.310 nan 0.000 0.463 132 V N 5.420 125.207 119.914 -0.213 0.000 2.427 132 V HA 0.841 4.943 4.120 -0.030 0.000 0.286 132 V C -0.184 175.903 176.094 -0.012 0.000 1.034 132 V CA -0.478 61.770 62.300 -0.086 0.000 0.893 132 V CB 1.460 33.296 31.823 0.022 0.000 0.982 132 V HN 0.651 nan 8.190 nan 0.000 0.452 133 V N 6.353 126.446 119.914 0.299 0.000 2.715 133 V HA 0.759 4.861 4.120 -0.030 0.000 0.310 133 V C -0.545 175.969 176.094 0.700 0.000 1.054 133 V CA -0.444 62.151 62.300 0.493 0.000 0.928 133 V CB 1.418 33.448 31.823 0.345 0.000 1.007 133 V HN 1.201 nan 8.190 nan 0.000 0.437 134 c N 6.492 125.482 118.600 0.650 0.000 2.345 134 c HA 0.802 5.354 4.570 -0.030 0.000 0.323 134 c C -0.587 173.667 174.090 0.273 0.000 1.276 134 c CA -0.625 55.889 56.329 0.308 0.000 1.543 134 c CB 0.462 42.901 42.510 -0.118 0.000 2.211 134 c HN 1.108 nan 8.230 nan 0.000 0.493 135 L N 6.656 128.044 121.223 0.274 0.000 2.305 135 L HA 0.741 5.063 4.340 -0.030 0.000 0.284 135 L C -1.302 175.728 176.870 0.266 0.000 1.013 135 L CA -0.087 54.942 54.840 0.314 0.000 0.819 135 L CB 1.214 43.534 42.059 0.434 0.000 1.227 135 L HN 0.556 nan 8.230 nan 0.000 0.417 136 L N 5.231 126.591 121.223 0.228 0.000 2.301 136 L HA 0.483 4.805 4.340 -0.030 0.000 0.278 136 L C -0.307 176.798 176.870 0.391 0.000 1.022 136 L CA -0.079 54.873 54.840 0.186 0.000 0.854 136 L CB 0.774 42.815 42.059 -0.031 0.000 1.226 136 L HN 0.613 nan 8.230 nan 0.000 0.429 137 N N 2.830 121.751 118.700 0.368 0.000 2.438 137 N HA 0.301 5.023 4.740 -0.030 0.000 0.282 137 N C -0.542 175.144 175.510 0.293 0.000 1.037 137 N CA -0.193 53.054 53.050 0.330 0.000 0.942 137 N CB 0.451 39.119 38.487 0.301 0.000 1.136 137 N HN 0.515 nan 8.380 nan 0.000 0.481 138 N N 1.914 120.710 118.700 0.160 0.000 2.527 138 N HA -0.238 4.484 4.740 -0.030 0.000 0.293 138 N C -1.417 174.162 175.510 0.115 0.000 1.283 138 N CA 0.586 53.659 53.050 0.038 0.000 0.702 138 N CB -1.119 37.397 38.487 0.048 0.000 0.937 138 N HN 0.414 nan 8.380 nan 0.000 0.536 139 F N -0.119 119.900 119.950 0.115 0.000 2.650 139 F HA 0.843 5.352 4.527 -0.030 0.000 0.320 139 F C -0.854 175.153 175.800 0.344 0.000 1.091 139 F CA -1.333 56.716 58.000 0.082 0.000 0.962 139 F CB 1.288 40.169 39.000 -0.199 0.000 1.363 139 F HN 0.103 nan 8.300 nan 0.000 0.482 140 Y N 1.905 122.485 120.300 0.467 0.000 2.480 140 Y HA 0.521 5.052 4.550 -0.031 0.000 0.329 140 Y C -2.979 173.208 175.900 0.478 0.000 1.127 140 Y CA -2.166 56.197 58.100 0.439 0.000 1.037 140 Y CB 2.456 41.050 38.460 0.224 0.000 1.320 140 Y HN 0.534 nan 8.280 nan 0.000 0.446 141 P HA 0.144 nan 4.420 nan 0.000 0.286 141 P C 0.229 177.508 177.300 -0.035 0.000 1.293 141 P CA -0.012 62.582 63.100 -0.844 0.000 0.770 141 P CB 1.076 32.304 31.700 -0.788 0.000 1.206 142 R N -0.234 120.131 120.500 -0.225 0.000 2.096 142 R HA -0.123 4.199 4.340 -0.030 0.000 0.235 142 R C 0.160 176.486 176.300 0.044 0.000 1.127 142 R CA 1.217 57.139 56.100 -0.296 0.000 0.968 142 R CB -0.418 29.417 30.300 -0.774 0.000 0.861 142 R HN 0.458 nan 8.270 nan 0.000 0.440 143 E N 0.341 120.498 120.200 -0.072 0.000 2.415 143 E HA 0.195 4.527 4.350 -0.030 0.000 0.260 143 E C -0.989 175.567 176.600 -0.073 0.000 1.016 143 E CA 0.508 56.861 56.400 -0.078 0.000 0.924 143 E CB 1.361 30.981 29.700 -0.134 0.000 0.961 143 E HN 0.395 nan 8.360 nan 0.000 0.459 144 A N 3.602 126.379 122.820 -0.070 0.000 2.572 144 A HA 0.652 4.954 4.320 -0.030 0.000 0.295 144 A C -1.077 176.438 177.584 -0.116 0.000 1.072 144 A CA -0.835 51.119 52.037 -0.139 0.000 0.691 144 A CB 1.711 20.472 19.000 -0.399 0.000 1.291 144 A HN 0.336 nan 8.150 nan 0.000 0.404 145 K N 1.447 121.775 120.400 -0.119 0.000 2.397 145 K HA 0.644 4.946 4.320 -0.030 0.000 0.253 145 K C -1.793 174.732 176.600 -0.125 0.000 0.932 145 K CA -0.345 55.885 56.287 -0.096 0.000 0.795 145 K CB 2.005 34.459 32.500 -0.077 0.000 1.159 145 K HN 0.510 nan 8.250 nan 0.000 0.424 146 V N 4.042 123.884 119.914 -0.121 0.000 2.495 146 V HA 0.381 4.483 4.120 -0.030 0.000 0.298 146 V C -0.608 175.373 176.094 -0.189 0.000 1.031 146 V CA -0.756 61.424 62.300 -0.199 0.000 0.871 146 V CB 1.760 33.451 31.823 -0.221 0.000 0.988 146 V HN 0.728 nan 8.190 nan 0.000 0.432 147 Q N 2.911 122.564 119.800 -0.245 0.000 2.321 147 Q HA 0.421 4.743 4.340 -0.030 0.000 0.270 147 Q C -1.630 174.246 176.000 -0.207 0.000 1.032 147 Q CA -0.481 55.236 55.803 -0.144 0.000 0.784 147 Q CB 2.574 31.266 28.738 -0.077 0.000 1.264 147 Q HN 0.730 nan 8.270 nan 0.000 0.448 148 W N 2.404 123.704 121.300 0.000 0.000 2.381 148 W HA 0.454 5.096 4.660 -0.030 0.000 0.329 148 W C -0.062 176.438 176.519 -0.031 0.000 1.157 148 W CA -0.330 57.018 57.345 0.004 0.000 1.240 148 W CB 1.147 30.626 29.460 0.031 0.000 1.199 148 W HN 0.224 nan 8.180 nan 0.000 0.579 149 K N 1.836 122.374 120.400 0.230 0.000 2.525 149 K HA 0.579 4.881 4.320 -0.030 0.000 0.254 149 K C -1.683 174.878 176.600 -0.064 0.000 0.934 149 K CA -1.066 55.249 56.287 0.047 0.000 0.802 149 K CB 2.472 34.966 32.500 -0.011 0.000 1.295 149 K HN 0.129 nan 8.250 nan 0.000 0.433 150 V N 2.637 122.431 119.914 -0.200 0.000 2.409 150 V HA 0.139 4.241 4.120 -0.030 0.000 0.290 150 V C -0.357 175.535 176.094 -0.337 0.000 1.017 150 V CA -0.636 61.382 62.300 -0.470 0.000 0.841 150 V CB 1.173 32.611 31.823 -0.642 0.000 1.003 150 V HN 0.887 nan 8.190 nan 0.000 0.426 151 D N 3.621 123.854 120.400 -0.279 0.000 2.837 151 D HA -0.257 4.365 4.640 -0.030 0.000 0.230 151 D C 0.991 177.237 176.300 -0.089 0.000 1.152 151 D CA 1.489 55.412 54.000 -0.130 0.000 0.736 151 D CB -1.099 39.690 40.800 -0.017 0.000 1.084 151 D HN 1.016 nan 8.370 nan 0.000 0.429 152 N N -2.555 116.084 118.700 -0.102 0.000 2.948 152 N HA -0.252 4.469 4.740 -0.030 0.000 0.239 152 N C -0.069 175.408 175.510 -0.054 0.000 0.954 152 N CA 0.726 53.736 53.050 -0.066 0.000 0.941 152 N CB -0.706 37.752 38.487 -0.048 0.000 1.101 152 N HN 0.405 nan 8.380 nan 0.000 0.579 153 A N 1.342 124.119 122.820 -0.072 0.000 2.310 153 A HA 0.472 4.774 4.320 -0.030 0.000 0.300 153 A C 0.279 177.839 177.584 -0.041 0.000 1.269 153 A CA -0.286 51.719 52.037 -0.053 0.000 0.909 153 A CB 0.570 19.530 19.000 -0.067 0.000 1.144 153 A HN 0.337 nan 8.150 nan 0.000 0.540 154 L N 2.926 124.140 121.223 -0.015 0.000 2.584 154 L HA 0.050 4.372 4.340 -0.030 0.000 0.272 154 L C 0.141 177.025 176.870 0.023 0.000 1.195 154 L CA 0.718 55.564 54.840 0.010 0.000 0.920 154 L CB 0.272 42.336 42.059 0.009 0.000 1.173 154 L HN 0.652 nan 8.230 nan 0.000 0.489 155 Q N 3.831 123.669 119.800 0.064 0.000 2.267 155 Q HA 0.353 4.675 4.340 -0.030 0.000 0.255 155 Q C -0.506 175.544 176.000 0.083 0.000 0.923 155 Q CA -0.038 55.804 55.803 0.066 0.000 0.925 155 Q CB 1.540 30.338 28.738 0.099 0.000 1.195 155 Q HN 0.689 nan 8.270 nan 0.000 0.417 156 S N 0.314 116.044 115.700 0.051 0.000 2.619 156 S HA 0.571 5.023 4.470 -0.030 0.000 0.280 156 S C 0.233 174.856 174.600 0.039 0.000 1.150 156 S CA 0.310 58.541 58.200 0.052 0.000 0.978 156 S CB 0.764 63.986 63.200 0.036 0.000 1.041 156 S HN 0.887 nan 8.310 nan 0.000 0.485 157 G N 4.014 112.841 108.800 0.046 0.000 2.149 157 G HA2 -0.219 3.723 3.960 -0.030 0.000 0.235 157 G HA3 -0.219 3.723 3.960 -0.030 0.000 0.235 157 G C -0.088 174.824 174.900 0.020 0.000 1.018 157 G CA 0.421 45.541 45.100 0.033 0.000 0.728 157 G HN 1.296 nan 8.290 nan 0.000 0.508 158 N N -0.804 117.905 118.700 0.015 0.000 2.217 158 N HA 0.345 5.067 4.740 -0.030 0.000 0.239 158 N C 0.113 175.593 175.510 -0.050 0.000 1.330 158 N CA 0.582 53.621 53.050 -0.018 0.000 0.838 158 N CB 0.199 38.666 38.487 -0.033 0.000 1.287 158 N HN 0.932 nan 8.380 nan 0.000 0.498 159 S N -0.810 114.891 115.700 0.002 0.000 2.599 159 S HA 0.695 5.147 4.470 -0.030 0.000 0.294 159 S C -0.941 173.711 174.600 0.085 0.000 1.094 159 S CA -0.515 57.697 58.200 0.020 0.000 0.931 159 S CB 2.640 65.932 63.200 0.153 0.000 1.093 159 S HN 0.135 nan 8.310 nan 0.000 0.488 160 Q N 0.209 120.073 119.800 0.107 0.000 2.416 160 Q HA 0.538 4.860 4.340 -0.030 0.000 0.281 160 Q C -1.654 174.429 176.000 0.139 0.000 1.067 160 Q CA -0.712 55.152 55.803 0.102 0.000 0.809 160 Q CB 2.687 31.463 28.738 0.063 0.000 1.418 160 Q HN 0.914 nan 8.270 nan 0.000 0.411 161 E N -0.531 119.743 120.200 0.124 0.000 2.413 161 E HA 0.750 5.082 4.350 -0.030 0.000 0.277 161 E C -1.464 175.202 176.600 0.111 0.000 0.958 161 E CA -0.976 55.506 56.400 0.136 0.000 0.779 161 E CB 1.975 31.764 29.700 0.147 0.000 1.278 161 E HN 0.478 nan 8.360 nan 0.000 0.456 162 S N -0.093 115.678 115.700 0.118 0.000 2.541 162 S HA 0.685 5.137 4.470 -0.030 0.000 0.271 162 S C -0.864 173.815 174.600 0.130 0.000 1.133 162 S CA -0.827 57.437 58.200 0.106 0.000 0.876 162 S CB 1.490 64.742 63.200 0.087 0.000 1.105 162 S HN 0.467 nan 8.310 nan 0.000 0.470 163 V N 1.877 121.870 119.914 0.132 0.000 2.628 163 V HA 0.694 4.796 4.120 -0.030 0.000 0.306 163 V C 0.890 177.077 176.094 0.155 0.000 1.045 163 V CA -0.638 61.763 62.300 0.168 0.000 0.905 163 V CB 1.508 33.440 31.823 0.181 0.000 0.997 163 V HN 1.146 nan 8.190 nan 0.000 0.436 164 T N 0.529 115.174 114.554 0.153 0.000 2.726 164 T HA 0.322 4.654 4.350 -0.030 0.000 0.294 164 T C -0.020 174.772 174.700 0.153 0.000 1.013 164 T CA -0.515 61.651 62.100 0.110 0.000 0.996 164 T CB 0.900 69.802 68.868 0.057 0.000 1.016 164 T HN 0.641 nan 8.240 nan 0.000 0.529 165 E N 0.474 120.719 120.200 0.076 0.000 2.319 165 E HA 0.126 4.458 4.350 -0.030 0.000 0.268 165 E C 0.082 176.601 176.600 -0.135 0.000 1.050 165 E CA -0.434 56.005 56.400 0.065 0.000 0.878 165 E CB 1.096 30.820 29.700 0.040 0.000 1.066 165 E HN 0.693 nan 8.360 nan 0.000 0.406 166 Q N 1.673 121.268 119.800 -0.343 0.000 2.308 166 Q HA -0.147 4.175 4.340 -0.030 0.000 0.313 166 Q C -0.609 175.163 176.000 -0.381 0.000 1.075 166 Q CA 0.408 55.784 55.803 -0.711 0.000 0.995 166 Q CB 0.262 28.607 28.738 -0.657 0.000 1.107 166 Q HN 0.322 nan 8.270 nan 0.000 0.380 167 D N 1.318 121.498 120.400 -0.367 0.000 2.487 167 D HA -0.075 4.547 4.640 -0.030 0.000 0.243 167 D C 0.881 177.059 176.300 -0.204 0.000 1.154 167 D CA 0.729 54.594 54.000 -0.225 0.000 0.876 167 D CB 0.796 41.478 40.800 -0.198 0.000 1.161 167 D HN 0.559 nan 8.370 nan 0.000 0.478 168 S N 3.071 118.685 115.700 -0.142 0.000 2.507 168 S HA -0.115 4.336 4.470 -0.030 0.000 0.235 168 S C 1.274 175.806 174.600 -0.114 0.000 0.988 168 S CA 0.716 58.844 58.200 -0.121 0.000 0.944 168 S CB 0.048 63.202 63.200 -0.076 0.000 0.762 168 S HN 0.499 nan 8.310 nan 0.000 0.526 169 K N 1.026 121.358 120.400 -0.113 0.000 2.266 169 K HA 0.077 4.379 4.320 -0.030 0.000 0.209 169 K C 1.175 177.708 176.600 -0.111 0.000 1.065 169 K CA 1.013 57.243 56.287 -0.095 0.000 0.946 169 K CB -0.089 32.368 32.500 -0.071 0.000 1.069 169 K HN 0.489 nan 8.250 nan 0.000 0.472 170 D N -0.383 119.945 120.400 -0.121 0.000 2.349 170 D HA 0.055 4.677 4.640 -0.030 0.000 0.214 170 D C -0.046 176.146 176.300 -0.181 0.000 1.063 170 D CA 0.046 53.972 54.000 -0.123 0.000 0.847 170 D CB 0.517 41.263 40.800 -0.089 0.000 0.933 170 D HN -0.115 nan 8.370 nan 0.000 0.513 171 S N -0.680 114.882 115.700 -0.231 0.000 3.521 171 S HA -0.184 4.268 4.470 -0.030 0.000 0.328 171 S C 0.477 174.865 174.600 -0.354 0.000 1.165 171 S CA 1.066 59.070 58.200 -0.328 0.000 0.941 171 S CB -2.345 60.636 63.200 -0.365 0.000 0.951 171 S HN 0.839 nan 8.310 nan 0.000 0.539 172 T N -1.438 112.943 114.554 -0.289 0.000 2.936 172 T HA 0.774 5.106 4.350 -0.030 0.000 0.282 172 T C -0.329 174.116 174.700 -0.425 0.000 1.003 172 T CA -0.649 61.315 62.100 -0.225 0.000 1.005 172 T CB 1.139 69.932 68.868 -0.124 0.000 1.097 172 T HN 0.151 nan 8.240 nan 0.000 0.532 173 Y N -0.744 119.262 120.300 -0.490 0.000 2.587 173 Y HA 0.673 5.204 4.550 -0.031 0.000 0.337 173 Y C 0.423 175.819 175.900 -0.839 0.000 1.065 173 Y CA -0.926 56.807 58.100 -0.611 0.000 1.126 173 Y CB 2.574 40.632 38.460 -0.671 0.000 1.279 173 Y HN 0.735 nan 8.280 nan 0.000 0.489 174 S N 1.644 117.245 115.700 -0.165 0.000 2.547 174 S HA 0.620 5.072 4.470 -0.030 0.000 0.281 174 S C -1.576 173.218 174.600 0.324 0.000 1.118 174 S CA -0.689 57.590 58.200 0.133 0.000 0.947 174 S CB 1.500 64.766 63.200 0.110 0.000 1.053 174 S HN 0.566 nan 8.310 nan 0.000 0.482 175 L N 2.013 123.539 121.223 0.505 0.000 2.319 175 L HA 0.879 5.201 4.340 -0.030 0.000 0.267 175 L C -0.602 176.416 176.870 0.248 0.000 1.011 175 L CA -0.193 54.855 54.840 0.348 0.000 0.818 175 L CB 2.053 44.313 42.059 0.336 0.000 1.316 175 L HN 0.643 nan 8.230 nan 0.000 0.432 176 S N 1.685 117.508 115.700 0.205 0.000 2.614 176 S HA 0.605 5.057 4.470 -0.030 0.000 0.288 176 S C -1.290 173.438 174.600 0.213 0.000 1.137 176 S CA -0.412 57.910 58.200 0.205 0.000 0.992 176 S CB 1.528 64.830 63.200 0.169 0.000 1.026 176 S HN 0.696 nan 8.310 nan 0.000 0.486 177 S N 2.761 118.630 115.700 0.281 0.000 2.513 177 S HA 0.778 5.230 4.470 -0.030 0.000 0.299 177 S C -1.087 173.786 174.600 0.455 0.000 1.087 177 S CA -0.319 58.101 58.200 0.367 0.000 1.012 177 S CB 1.587 65.042 63.200 0.425 0.000 1.044 177 S HN 0.701 nan 8.310 nan 0.000 0.485 178 T N 4.509 119.240 114.554 0.295 0.000 2.864 178 T HA 0.394 4.726 4.350 -0.030 0.000 0.299 178 T C -1.004 173.599 174.700 -0.163 0.000 1.011 178 T CA -0.366 61.788 62.100 0.091 0.000 0.975 178 T CB 0.889 69.782 68.868 0.043 0.000 0.962 178 T HN 0.507 nan 8.240 nan 0.000 0.448 179 L N 4.239 125.106 121.223 -0.595 0.000 2.276 179 L HA 0.575 4.897 4.340 -0.030 0.000 0.286 179 L C -0.173 176.465 176.870 -0.387 0.000 1.061 179 L CA 0.355 54.725 54.840 -0.784 0.000 0.807 179 L CB 0.866 42.025 42.059 -1.501 0.000 1.177 179 L HN 0.546 nan 8.230 nan 0.000 0.429 180 T N 6.835 121.251 114.554 -0.231 0.000 2.893 180 T HA 0.514 4.846 4.350 -0.030 0.000 0.324 180 T C -0.093 174.555 174.700 -0.085 0.000 1.082 180 T CA -0.348 61.669 62.100 -0.138 0.000 0.983 180 T CB 0.255 69.069 68.868 -0.089 0.000 1.005 180 T HN 0.419 nan 8.240 nan 0.000 0.475 181 L N 2.072 123.261 121.223 -0.056 0.000 2.358 181 L HA 0.661 4.983 4.340 -0.030 0.000 0.268 181 L C 0.901 177.789 176.870 0.029 0.000 1.032 181 L CA -1.147 53.706 54.840 0.021 0.000 0.805 181 L CB 1.453 43.588 42.059 0.126 0.000 1.253 181 L HN 0.590 nan 8.230 nan 0.000 0.452 182 S N -0.210 115.526 115.700 0.061 0.000 2.537 182 S HA 0.147 4.599 4.470 -0.030 0.000 0.275 182 S C 0.821 175.479 174.600 0.098 0.000 1.272 182 S CA -0.638 57.594 58.200 0.054 0.000 1.050 182 S CB 1.468 64.698 63.200 0.051 0.000 0.961 182 S HN 0.734 nan 8.310 nan 0.000 0.496 183 K N 2.790 123.237 120.400 0.078 0.000 2.090 183 K HA -0.307 3.995 4.320 -0.030 0.000 0.218 183 K C 2.174 178.878 176.600 0.172 0.000 1.055 183 K CA 2.088 58.448 56.287 0.123 0.000 0.941 183 K CB -1.016 31.531 32.500 0.077 0.000 0.722 183 K HN 0.882 nan 8.250 nan 0.000 0.458 184 A N 1.202 124.092 122.820 0.117 0.000 1.908 184 A HA -0.225 4.077 4.320 -0.030 0.000 0.218 184 A C 1.719 179.385 177.584 0.137 0.000 1.181 184 A CA 2.222 54.321 52.037 0.104 0.000 0.627 184 A CB -0.640 18.401 19.000 0.068 0.000 0.818 184 A HN 0.491 nan 8.150 nan 0.000 0.445 185 D N -1.955 118.550 120.400 0.174 0.000 2.178 185 D HA -0.133 4.489 4.640 -0.030 0.000 0.202 185 D C 1.624 178.159 176.300 0.390 0.000 0.974 185 D CA 1.384 55.534 54.000 0.250 0.000 0.841 185 D CB -0.404 40.527 40.800 0.219 0.000 0.953 185 D HN 0.626 nan 8.370 nan 0.000 0.478 186 Y N 1.907 122.346 120.300 0.231 0.000 2.200 186 Y HA -0.110 4.422 4.550 -0.030 0.000 0.290 186 Y C 1.575 177.654 175.900 0.297 0.000 1.137 186 Y CA 1.410 59.686 58.100 0.293 0.000 1.163 186 Y CB -0.047 38.476 38.460 0.105 0.000 0.988 186 Y HN -0.040 nan 8.280 nan 0.000 0.518 187 E N 0.699 120.950 120.200 0.085 0.000 2.512 187 E HA -0.067 4.265 4.350 -0.030 0.000 0.195 187 E C 0.441 177.010 176.600 -0.052 0.000 1.083 187 E CA 0.604 56.976 56.400 -0.047 0.000 0.873 187 E CB -0.149 29.582 29.700 0.051 0.000 0.897 187 E HN 0.639 nan 8.360 nan 0.000 0.514 188 K N -0.006 120.365 120.400 -0.048 0.000 2.676 188 K HA 0.282 4.584 4.320 -0.030 0.000 0.205 188 K C -0.500 175.825 176.600 -0.459 0.000 1.084 188 K CA -0.258 55.911 56.287 -0.197 0.000 1.057 188 K CB 0.381 32.760 32.500 -0.202 0.000 0.791 188 K HN -0.002 nan 8.250 nan 0.000 0.484 189 H N -0.747 118.292 119.070 -0.053 0.000 2.980 189 H HA 0.283 4.821 4.556 -0.030 0.000 0.367 189 H C -0.002 175.259 175.328 -0.112 0.000 1.206 189 H CA -0.914 55.057 56.048 -0.127 0.000 1.126 189 H CB 2.553 32.170 29.762 -0.241 0.000 1.838 189 H HN -0.094 nan 8.280 nan 0.000 0.552 190 K N 0.262 120.637 120.400 -0.042 0.000 2.290 190 K HA 0.231 4.533 4.320 -0.030 0.000 0.225 190 K C -0.526 176.043 176.600 -0.053 0.000 1.060 190 K CA 0.379 56.655 56.287 -0.018 0.000 0.903 190 K CB 0.452 32.935 32.500 -0.027 0.000 1.158 190 K HN 0.337 nan 8.250 nan 0.000 0.460 191 V N 2.784 122.596 119.914 -0.171 0.000 2.427 191 V HA 0.224 4.326 4.120 -0.030 0.000 0.268 191 V C -0.869 174.979 176.094 -0.410 0.000 1.046 191 V CA -0.414 61.764 62.300 -0.203 0.000 0.970 191 V CB -0.111 31.627 31.823 -0.141 0.000 1.001 191 V HN 0.145 nan 8.190 nan 0.000 0.476 192 Y N 3.889 123.907 120.300 -0.471 0.000 2.356 192 Y HA 0.497 5.029 4.550 -0.030 0.000 0.334 192 Y C 0.630 176.371 175.900 -0.266 0.000 0.958 192 Y CA -0.748 57.098 58.100 -0.424 0.000 1.196 192 Y CB 1.275 39.239 38.460 -0.826 0.000 1.137 192 Y HN 0.790 nan 8.280 nan 0.000 0.485 193 E N 1.354 121.584 120.200 0.051 0.000 2.277 193 E HA 0.633 4.965 4.350 -0.030 0.000 0.266 193 E C -1.369 175.251 176.600 0.033 0.000 0.901 193 E CA -1.127 55.298 56.400 0.040 0.000 0.782 193 E CB 2.252 31.932 29.700 -0.034 0.000 1.228 193 E HN 0.496 nan 8.360 nan 0.000 0.424 194 c N 2.324 120.838 118.600 -0.143 0.000 2.316 194 c HA 0.401 4.953 4.570 -0.030 0.000 0.324 194 c C -0.461 173.434 174.090 -0.324 0.000 1.226 194 c CA -0.288 55.750 56.329 -0.484 0.000 1.450 194 c CB -0.180 41.934 42.510 -0.660 0.000 2.123 194 c HN 0.923 nan 8.230 nan 0.000 0.454 195 E N 4.906 124.925 120.200 -0.302 0.000 2.133 195 E HA 0.608 4.940 4.350 -0.030 0.000 0.274 195 E C -1.317 175.155 176.600 -0.213 0.000 0.930 195 E CA -0.423 55.853 56.400 -0.205 0.000 0.770 195 E CB 1.416 31.030 29.700 -0.142 0.000 1.104 195 E HN 0.618 nan 8.360 nan 0.000 0.403 196 V N 4.377 124.181 119.914 -0.185 0.000 2.398 196 V HA 0.311 4.413 4.120 -0.030 0.000 0.286 196 V C -0.103 175.917 176.094 -0.124 0.000 1.026 196 V CA -0.578 61.618 62.300 -0.174 0.000 0.868 196 V CB 1.727 33.433 31.823 -0.194 0.000 0.982 196 V HN 0.767 nan 8.190 nan 0.000 0.443 197 T N 5.090 119.579 114.554 -0.108 0.000 2.771 197 T HA 0.550 4.882 4.350 -0.030 0.000 0.281 197 T C -0.728 173.953 174.700 -0.031 0.000 0.982 197 T CA -0.261 61.798 62.100 -0.068 0.000 0.978 197 T CB 0.473 69.297 68.868 -0.072 0.000 0.930 197 T HN 0.784 nan 8.240 nan 0.000 0.447 198 H N 1.658 120.648 119.070 -0.133 0.000 3.064 198 H HA 0.213 4.751 4.556 -0.030 0.000 0.352 198 H C 0.405 175.687 175.328 -0.078 0.000 1.260 198 H CA -0.470 55.497 56.048 -0.135 0.000 1.160 198 H CB 1.799 31.446 29.762 -0.191 0.000 1.879 198 H HN 0.584 nan 8.280 nan 0.000 0.544 199 Q N 1.904 121.390 119.800 -0.523 0.000 2.248 199 Q HA -0.098 4.223 4.340 -0.030 0.000 0.208 199 Q C 1.393 177.422 176.000 0.048 0.000 0.984 199 Q CA 1.726 57.386 55.803 -0.238 0.000 0.875 199 Q CB -0.042 28.493 28.738 -0.337 0.000 0.910 199 Q HN 0.771 nan 8.270 nan 0.000 0.433 200 G N -0.472 108.576 108.800 0.413 0.000 2.920 200 G HA2 0.173 4.115 3.960 -0.030 0.000 0.208 200 G HA3 0.173 4.115 3.960 -0.030 0.000 0.208 200 G C 0.135 175.117 174.900 0.136 0.000 1.159 200 G CA -0.059 45.212 45.100 0.284 0.000 0.784 200 G HN 0.091 nan 8.290 nan 0.000 0.535 201 L N 0.391 121.676 121.223 0.104 0.000 2.385 201 L HA 0.324 4.646 4.340 -0.030 0.000 0.273 201 L C 1.418 178.297 176.870 0.014 0.000 0.990 201 L CA -0.749 54.113 54.840 0.035 0.000 0.821 201 L CB 2.146 44.211 42.059 0.009 0.000 1.279 201 L HN 0.067 nan 8.230 nan 0.000 0.412 202 S N 0.210 115.912 115.700 0.004 0.000 2.348 202 S HA -0.043 4.409 4.470 -0.030 0.000 0.221 202 S C 0.838 175.430 174.600 -0.014 0.000 1.033 202 S CA 0.614 58.812 58.200 -0.005 0.000 1.010 202 S CB -0.084 63.113 63.200 -0.005 0.000 0.891 202 S HN 0.535 nan 8.310 nan 0.000 0.442 203 S N 1.950 117.639 115.700 -0.019 0.000 2.526 203 S HA 0.630 5.082 4.470 -0.030 0.000 0.293 203 S C -2.829 171.750 174.600 -0.035 0.000 1.092 203 S CA -1.473 56.711 58.200 -0.027 0.000 0.980 203 S CB 1.362 64.546 63.200 -0.026 0.000 1.048 203 S HN 0.117 nan 8.310 nan 0.000 0.483 204 P HA 0.020 nan 4.420 nan 0.000 0.264 204 P C -0.998 176.263 177.300 -0.066 0.000 1.179 204 P CA -0.148 62.917 63.100 -0.058 0.000 0.763 204 P CB 0.294 31.956 31.700 -0.064 0.000 0.806 205 V N 1.877 121.742 119.914 -0.083 0.000 2.513 205 V HA 0.617 4.719 4.120 -0.030 0.000 0.299 205 V C -0.464 175.563 176.094 -0.111 0.000 1.035 205 V CA -0.028 62.217 62.300 -0.091 0.000 0.889 205 V CB 1.864 33.627 31.823 -0.099 0.000 0.988 205 V HN 0.479 nan 8.190 nan 0.000 0.440 206 T N 5.956 120.450 114.554 -0.099 0.000 2.918 206 T HA 0.631 4.963 4.350 -0.030 0.000 0.286 206 T C -0.810 173.833 174.700 -0.096 0.000 1.026 206 T CA -0.753 61.284 62.100 -0.104 0.000 1.031 206 T CB 1.441 70.260 68.868 -0.081 0.000 1.046 206 T HN 0.771 nan 8.240 nan 0.000 0.479 207 K N 2.242 122.587 120.400 -0.091 0.000 2.471 207 K HA 0.638 4.940 4.320 -0.030 0.000 0.252 207 K C -1.003 175.607 176.600 0.016 0.000 0.938 207 K CA -0.686 55.569 56.287 -0.053 0.000 0.796 207 K CB 2.118 34.567 32.500 -0.085 0.000 1.161 207 K HN 0.819 nan 8.250 nan 0.000 0.425 208 S N 1.407 117.141 115.700 0.056 0.000 2.588 208 S HA 0.813 5.265 4.470 -0.030 0.000 0.275 208 S C -0.726 173.994 174.600 0.201 0.000 1.130 208 S CA -1.024 57.226 58.200 0.084 0.000 0.855 208 S CB 1.158 64.354 63.200 -0.006 0.000 1.116 208 S HN 0.473 nan 8.310 nan 0.000 0.472 209 F N -0.833 119.206 119.950 0.149 0.000 2.588 209 F HA 0.739 5.248 4.527 -0.030 0.000 0.310 209 F C -0.966 174.944 175.800 0.183 0.000 1.082 209 F CA -1.045 57.038 58.000 0.138 0.000 0.929 209 F CB 1.243 40.326 39.000 0.139 0.000 1.254 209 F HN 0.416 nan 8.300 nan 0.000 0.455 210 N N 3.175 122.038 118.700 0.272 0.000 2.425 210 N HA 0.270 4.992 4.740 -0.030 0.000 0.268 210 N C 0.952 176.648 175.510 0.309 0.000 0.991 210 N CA -0.491 52.662 53.050 0.171 0.000 0.931 210 N CB 1.914 40.463 38.487 0.103 0.000 1.130 210 N HN 0.863 nan 8.380 nan 0.000 0.493 211 R N 2.468 123.166 120.500 0.330 0.000 2.293 211 R HA -0.226 4.096 4.340 -0.030 0.000 0.228 211 R C 0.904 177.338 176.300 0.222 0.000 1.105 211 R CA 2.493 58.785 56.100 0.321 0.000 0.860 211 R CB -0.622 29.719 30.300 0.068 0.000 0.923 211 R HN 0.625 nan 8.270 nan 0.000 0.414 212 G N -0.098 108.778 108.800 0.127 0.000 3.707 212 G HA2 0.140 4.082 3.960 -0.030 0.000 0.286 212 G HA3 0.140 4.082 3.960 -0.030 0.000 0.286 212 G C -0.381 174.567 174.900 0.080 0.000 1.112 212 G CA -0.360 44.797 45.100 0.096 0.000 0.861 212 G HN 0.384 nan 8.290 nan 0.000 0.534 213 E N 0.000 120.256 120.200 0.093 0.000 2.725 213 E HA 0.000 4.332 4.350 -0.030 0.000 0.291 213 E CA 0.000 56.443 56.400 0.072 0.000 0.976 213 E CB 0.000 29.741 29.700 0.069 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440