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 3nif_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.003 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.811 40.800 0.018 0.000 0.688 2 I N 1.190 121.754 120.570 -0.008 0.000 2.352 2 I HA 0.162 4.332 4.170 0.000 0.000 0.290 2 I C 0.003 176.108 176.117 -0.021 0.000 1.036 2 I CA -0.683 60.600 61.300 -0.027 0.000 1.336 2 I CB 0.654 38.620 38.000 -0.057 0.000 1.407 2 I HN 0.170 nan 8.210 nan 0.000 0.497 3 L N 8.754 129.971 121.223 -0.011 0.000 2.290 3 L HA 0.332 4.672 4.340 0.000 0.000 0.284 3 L C -0.293 176.576 176.870 -0.002 0.000 1.078 3 L CA 0.247 55.094 54.840 0.011 0.000 0.815 3 L CB 0.628 42.708 42.059 0.034 0.000 1.162 3 L HN 0.457 nan 8.230 nan 0.000 0.435 4 M N 4.820 124.429 119.600 0.015 0.000 2.047 4 M HA 0.279 4.759 4.480 0.000 0.000 0.342 4 M C -0.305 176.040 176.300 0.076 0.000 1.058 4 M CA -0.121 55.187 55.300 0.013 0.000 0.991 4 M CB 0.618 33.205 32.600 -0.022 0.000 1.474 4 M HN 0.516 nan 8.290 nan 0.000 0.419 5 T N 3.333 117.954 114.554 0.113 0.000 2.762 5 T HA 0.292 4.642 4.350 0.000 0.000 0.303 5 T C 0.120 174.912 174.700 0.154 0.000 0.977 5 T CA -0.270 61.914 62.100 0.140 0.000 0.961 5 T CB 0.698 69.667 68.868 0.169 0.000 0.944 5 T HN 0.524 nan 8.240 nan 0.000 0.481 6 Q N 2.443 122.329 119.800 0.142 0.000 2.257 6 Q HA 0.543 4.883 4.340 0.000 0.000 0.255 6 Q C -0.893 175.189 176.000 0.136 0.000 0.920 6 Q CA -0.381 55.522 55.803 0.167 0.000 0.927 6 Q CB 0.728 29.574 28.738 0.180 0.000 1.229 6 Q HN 0.569 nan 8.270 nan 0.000 0.433 7 S N 4.493 120.277 115.700 0.140 0.000 2.549 7 S HA 0.626 5.096 4.470 0.000 0.000 0.280 7 S C -2.649 172.001 174.600 0.084 0.000 1.109 7 S CA -1.093 57.162 58.200 0.093 0.000 0.905 7 S CB 1.945 65.188 63.200 0.070 0.000 1.081 7 S HN 0.591 nan 8.310 nan 0.000 0.477 8 P HA 0.266 nan 4.420 nan 0.000 0.278 8 P C 0.526 177.855 177.300 0.047 0.000 1.258 8 P CA -0.564 62.562 63.100 0.043 0.000 0.811 8 P CB 0.744 32.462 31.700 0.029 0.000 1.063 9 S N -0.175 115.547 115.700 0.037 0.000 2.447 9 S HA -0.005 4.465 4.470 0.000 0.000 0.233 9 S C 0.831 175.447 174.600 0.027 0.000 1.006 9 S CA 0.733 58.951 58.200 0.030 0.000 0.957 9 S CB -0.838 62.373 63.200 0.019 0.000 0.773 9 S HN 0.765 nan 8.310 nan 0.000 0.507 10 S N 0.256 115.975 115.700 0.032 0.000 2.587 10 S HA 0.697 5.167 4.470 0.000 0.000 0.269 10 S C -1.041 173.592 174.600 0.055 0.000 1.154 10 S CA -1.185 57.044 58.200 0.049 0.000 0.824 10 S CB 1.387 64.611 63.200 0.039 0.000 1.118 10 S HN 0.635 nan 8.310 nan 0.000 0.462 11 M N -0.095 119.555 119.600 0.085 0.000 2.371 11 M HA 0.683 5.163 4.480 0.000 0.000 0.287 11 M C -1.426 174.963 176.300 0.148 0.000 1.149 11 M CA -0.643 54.711 55.300 0.089 0.000 0.929 11 M CB 2.239 34.876 32.600 0.061 0.000 1.683 11 M HN 0.396 nan 8.290 nan 0.000 0.470 12 S N 2.671 118.466 115.700 0.158 0.000 2.423 12 S HA 0.707 5.177 4.470 0.000 0.000 0.317 12 S C -0.168 174.551 174.600 0.198 0.000 1.065 12 S CA -0.663 57.673 58.200 0.227 0.000 1.111 12 S CB 0.732 64.104 63.200 0.287 0.000 0.968 12 S HN 0.602 nan 8.310 nan 0.000 0.474 13 V N 1.367 121.428 119.914 0.245 0.000 3.156 13 V HA 0.863 4.983 4.120 0.000 0.000 0.311 13 V C -0.171 176.087 176.094 0.274 0.000 1.208 13 V CA -0.854 61.567 62.300 0.201 0.000 1.063 13 V CB 1.831 33.734 31.823 0.133 0.000 1.098 13 V HN 0.572 nan 8.190 nan 0.000 0.452 14 S N 0.238 116.058 115.700 0.200 0.000 2.638 14 S HA 0.749 5.219 4.470 0.000 0.000 0.302 14 S C -0.534 174.188 174.600 0.203 0.000 1.096 14 S CA -0.763 57.561 58.200 0.207 0.000 0.953 14 S CB 1.550 64.804 63.200 0.090 0.000 1.107 14 S HN 0.752 nan 8.310 nan 0.000 0.503 15 L N 1.913 123.263 121.223 0.211 0.000 2.525 15 L HA 0.324 4.664 4.340 0.000 0.000 0.278 15 L C 1.522 178.417 176.870 0.041 0.000 1.218 15 L CA 1.071 55.989 54.840 0.131 0.000 0.878 15 L CB -0.262 41.870 42.059 0.122 0.000 1.127 15 L HN 1.120 nan 8.230 nan 0.000 0.492 16 G N 1.215 110.011 108.800 -0.007 0.000 2.217 16 G HA2 -0.228 3.732 3.960 0.000 0.000 0.246 16 G HA3 -0.228 3.732 3.960 0.000 0.000 0.246 16 G C 0.066 174.938 174.900 -0.047 0.000 0.990 16 G CA -0.148 44.935 45.100 -0.030 0.000 0.627 16 G HN 0.610 nan 8.290 nan 0.000 0.522 17 D N 1.101 121.473 120.400 -0.046 0.000 2.357 17 D HA 0.501 5.141 4.640 0.000 0.000 0.242 17 D C 0.499 176.740 176.300 -0.099 0.000 1.153 17 D CA 0.651 54.617 54.000 -0.057 0.000 0.918 17 D CB 0.806 41.583 40.800 -0.038 0.000 1.181 17 D HN 0.074 nan 8.370 nan 0.000 0.435 18 T N 0.788 115.286 114.554 -0.093 0.000 2.749 18 T HA 0.492 4.842 4.350 0.000 0.000 0.287 18 T C 0.087 174.719 174.700 -0.115 0.000 0.970 18 T CA -0.683 61.346 62.100 -0.119 0.000 0.980 18 T CB 0.594 69.402 68.868 -0.101 0.000 0.924 18 T HN 0.231 nan 8.240 nan 0.000 0.456 19 V N 0.840 120.663 119.914 -0.151 0.000 3.074 19 V HA 0.951 5.071 4.120 0.000 0.000 0.314 19 V C -0.375 175.617 176.094 -0.170 0.000 1.117 19 V CA -0.860 61.357 62.300 -0.139 0.000 1.014 19 V CB 2.347 34.086 31.823 -0.139 0.000 1.057 19 V HN 0.717 nan 8.190 nan 0.000 0.438 20 S N 1.871 117.485 115.700 -0.143 0.000 2.547 20 S HA 0.755 5.225 4.470 0.000 0.000 0.281 20 S C -0.767 173.749 174.600 -0.141 0.000 1.118 20 S CA -0.431 57.672 58.200 -0.162 0.000 0.947 20 S CB 1.409 64.538 63.200 -0.117 0.000 1.053 20 S HN 0.712 nan 8.310 nan 0.000 0.482 21 I N 3.089 123.539 120.570 -0.201 0.000 2.355 21 I HA 0.348 4.518 4.170 0.000 0.000 0.288 21 I C 0.536 176.641 176.117 -0.021 0.000 0.999 21 I CA -0.435 60.797 61.300 -0.113 0.000 1.163 21 I CB 1.803 39.702 38.000 -0.169 0.000 1.316 21 I HN 0.627 nan 8.210 nan 0.000 0.454 22 T N 2.208 116.835 114.554 0.122 0.000 2.934 22 T HA 0.567 4.917 4.350 0.000 0.000 0.283 22 T C -0.584 174.342 174.700 0.377 0.000 1.005 22 T CA -0.692 61.552 62.100 0.239 0.000 1.041 22 T CB 1.894 70.847 68.868 0.142 0.000 1.042 22 T HN 0.659 nan 8.240 nan 0.000 0.505 23 c N 2.608 121.461 118.600 0.420 0.000 2.551 23 c HA 0.677 5.247 4.570 0.000 0.000 0.332 23 c C -1.172 173.086 174.090 0.280 0.000 1.139 23 c CA -0.572 55.942 56.329 0.308 0.000 1.328 23 c CB -0.141 42.468 42.510 0.164 0.000 1.903 23 c HN 1.207 nan 8.230 nan 0.000 0.459 24 H N 3.655 122.795 119.070 0.117 0.000 2.539 24 H HA 0.709 5.265 4.556 0.000 0.000 0.332 24 H C -0.089 175.277 175.328 0.063 0.000 1.031 24 H CA 0.443 56.544 56.048 0.088 0.000 1.206 24 H CB 1.522 31.319 29.762 0.058 0.000 1.446 24 H HN 0.975 nan 8.280 nan 0.000 0.496 25 A N 2.871 125.466 122.820 -0.373 0.000 2.293 25 A HA 0.336 4.656 4.320 0.000 0.000 0.302 25 A C 1.221 178.525 177.584 -0.468 0.000 1.119 25 A CA -0.051 51.805 52.037 -0.302 0.000 0.823 25 A CB 0.376 19.278 19.000 -0.164 0.000 1.097 25 A HN 0.952 nan 8.150 nan 0.000 0.491 26 S N 0.419 115.993 115.700 -0.210 0.000 2.474 26 S HA -0.039 4.431 4.470 0.000 0.000 0.235 26 S C 0.670 175.215 174.600 -0.092 0.000 0.997 26 S CA 1.140 59.273 58.200 -0.110 0.000 0.949 26 S CB -0.500 62.683 63.200 -0.028 0.000 0.766 26 S HN 0.922 nan 8.310 nan 0.000 0.517 27 Q N -0.547 119.188 119.800 -0.107 0.000 2.615 27 Q HA 0.632 4.972 4.340 0.000 0.000 0.298 27 Q C -0.240 175.719 176.000 -0.068 0.000 1.023 27 Q CA -1.121 54.641 55.803 -0.068 0.000 0.768 27 Q CB 0.734 29.449 28.738 -0.039 0.000 1.500 27 Q HN 0.112 nan 8.270 nan 0.000 0.441 28 G N 0.901 109.679 108.800 -0.037 0.000 2.380 28 G HA2 0.355 4.315 3.960 0.000 0.000 0.242 28 G HA3 0.355 4.315 3.960 0.000 0.000 0.242 28 G C 0.465 175.355 174.900 -0.016 0.000 1.298 28 G CA -0.285 44.807 45.100 -0.013 0.000 0.878 28 G HN 0.692 nan 8.290 nan 0.000 0.542 29 I N -0.126 120.449 120.570 0.008 0.000 3.966 29 I HA 0.232 4.402 4.170 0.000 0.000 0.324 29 I C 1.061 177.136 176.117 -0.069 0.000 1.517 29 I CA 0.158 61.416 61.300 -0.070 0.000 1.117 29 I CB 0.260 38.154 38.000 -0.177 0.000 1.190 29 I HN 0.570 nan 8.210 nan 0.000 0.466 30 S N 0.348 116.062 115.700 0.022 0.000 3.348 30 S HA -0.309 4.161 4.470 0.000 0.000 0.366 30 S C 0.669 175.231 174.600 -0.063 0.000 0.953 30 S CA 0.651 58.865 58.200 0.023 0.000 1.255 30 S CB -2.574 60.645 63.200 0.032 0.000 0.906 30 S HN 0.999 nan 8.310 nan 0.000 0.495 31 S N -1.214 114.430 115.700 -0.094 0.000 3.261 31 S HA -0.195 4.275 4.470 0.000 0.000 0.287 31 S C 0.200 174.462 174.600 -0.564 0.000 1.281 31 S CA 0.945 58.907 58.200 -0.398 0.000 1.053 31 S CB -1.624 61.231 63.200 -0.576 0.000 1.251 31 S HN 0.941 nan 8.310 nan 0.000 0.659 32 N N 1.302 119.707 118.700 -0.493 0.000 3.178 32 N HA 0.421 5.161 4.740 0.000 0.000 0.300 32 N C -0.404 174.406 175.510 -1.167 0.000 1.242 32 N CA 0.285 52.873 53.050 -0.770 0.000 1.192 32 N CB 0.093 38.204 38.487 -0.627 0.000 1.463 32 N HN 0.677 nan 8.380 nan 0.000 0.539 33 I N -0.817 119.217 120.570 -0.893 0.000 2.647 33 I HA 0.580 4.750 4.170 0.000 0.000 0.295 33 I C -0.383 175.521 176.117 -0.356 0.000 1.078 33 I CA -0.818 60.039 61.300 -0.739 0.000 1.048 33 I CB 1.961 39.414 38.000 -0.912 0.000 1.239 33 I HN 0.144 nan 8.210 nan 0.000 0.421 34 G N 4.854 113.508 108.800 -0.243 0.000 2.498 34 G HA2 0.577 4.537 3.960 0.000 0.000 0.312 34 G HA3 0.577 4.537 3.960 0.000 0.000 0.312 34 G C -2.386 172.380 174.900 -0.224 0.000 1.230 34 G CA -0.504 44.583 45.100 -0.021 0.000 0.968 34 G HN 0.612 nan 8.290 nan 0.000 0.481 35 W N 0.249 121.628 121.300 0.132 0.000 2.702 35 W HA 0.695 5.355 4.660 0.000 0.000 0.331 35 W C -0.426 176.217 176.519 0.207 0.000 1.049 35 W CA -0.656 56.791 57.345 0.171 0.000 1.230 35 W CB 2.221 31.767 29.460 0.142 0.000 1.408 35 W HN 0.202 nan 8.180 nan 0.000 0.492 36 L N 2.124 123.669 121.223 0.536 0.000 2.354 36 L HA 0.542 4.882 4.340 0.000 0.000 0.264 36 L C -0.408 176.741 176.870 0.464 0.000 1.008 36 L CA -1.122 53.990 54.840 0.453 0.000 0.819 36 L CB 2.252 44.587 42.059 0.460 0.000 1.339 36 L HN 0.350 nan 8.230 nan 0.000 0.420 37 Q N 2.369 122.339 119.800 0.283 0.000 2.337 37 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 37 Q C -1.587 174.370 176.000 -0.071 0.000 1.043 37 Q CA -0.626 55.161 55.803 -0.026 0.000 0.794 37 Q CB 2.448 31.114 28.738 -0.120 0.000 1.281 37 Q HN 0.609 nan 8.270 nan 0.000 0.446 38 Q N 3.867 123.519 119.800 -0.247 0.000 2.347 38 Q HA 0.342 4.682 4.340 0.000 0.000 0.265 38 Q C -1.265 174.571 176.000 -0.273 0.000 1.024 38 Q CA -0.476 55.081 55.803 -0.409 0.000 0.731 38 Q CB 1.288 29.583 28.738 -0.738 0.000 1.245 38 Q HN 0.483 nan 8.270 nan 0.000 0.472 39 K N 3.483 123.764 120.400 -0.197 0.000 2.168 39 K HA 0.309 4.629 4.320 0.000 0.000 0.258 39 K C -2.387 174.158 176.600 -0.091 0.000 1.010 39 K CA -1.704 54.517 56.287 -0.109 0.000 0.929 39 K CB 0.260 32.727 32.500 -0.055 0.000 0.998 39 K HN 0.431 nan 8.250 nan 0.000 0.479 40 P HA -0.071 nan 4.420 nan 0.000 0.261 40 P C 0.315 177.594 177.300 -0.034 0.000 1.183 40 P CA 0.905 63.991 63.100 -0.023 0.000 0.761 40 P CB 0.262 31.967 31.700 0.007 0.000 0.785 41 G N 1.351 110.127 108.800 -0.039 0.000 2.187 41 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 41 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 41 G C 0.288 175.157 174.900 -0.052 0.000 1.000 41 G CA 0.538 45.617 45.100 -0.035 0.000 0.718 41 G HN 0.520 nan 8.290 nan 0.000 0.519 42 K N -0.575 119.772 120.400 -0.089 0.000 2.316 42 K HA 0.812 5.132 4.320 0.000 0.000 0.234 42 K C 0.837 177.344 176.600 -0.155 0.000 1.054 42 K CA -0.019 56.211 56.287 -0.094 0.000 0.879 42 K CB 1.327 33.777 32.500 -0.084 0.000 1.252 42 K HN 0.129 nan 8.250 nan 0.000 0.471 43 S N -0.602 115.031 115.700 -0.110 0.000 2.607 43 S HA 0.497 4.967 4.470 0.000 0.000 0.272 43 S C -0.636 173.846 174.600 -0.197 0.000 1.166 43 S CA -0.514 57.626 58.200 -0.099 0.000 1.021 43 S CB 0.092 63.311 63.200 0.031 0.000 1.113 43 S HN 0.263 nan 8.310 nan 0.000 0.531 44 F N 1.228 121.167 119.950 -0.018 0.000 2.399 44 F HA 0.564 5.091 4.527 0.000 0.000 0.328 44 F C 0.541 176.343 175.800 0.004 0.000 1.084 44 F CA -0.510 57.486 58.000 -0.007 0.000 1.053 44 F CB 1.244 40.236 39.000 -0.014 0.000 1.209 44 F HN 0.217 nan 8.300 nan 0.000 0.502 45 M N 1.737 121.455 119.600 0.196 0.000 2.393 45 M HA 0.347 4.827 4.480 0.000 0.000 0.299 45 M C -0.083 176.302 176.300 0.143 0.000 1.103 45 M CA -0.712 54.661 55.300 0.122 0.000 0.910 45 M CB 1.677 34.305 32.600 0.048 0.000 1.659 45 M HN 0.670 nan 8.290 nan 0.000 0.445 46 G N 2.500 111.373 108.800 0.120 0.000 2.380 46 G HA2 0.506 4.466 3.960 0.000 0.000 0.262 46 G HA3 0.506 4.466 3.960 0.000 0.000 0.262 46 G C 0.485 175.448 174.900 0.105 0.000 1.243 46 G CA -0.359 44.822 45.100 0.136 0.000 0.865 46 G HN 0.779 nan 8.290 nan 0.000 0.513 47 L N 2.077 123.379 121.223 0.131 0.000 2.347 47 L HA 0.372 4.712 4.340 0.000 0.000 0.196 47 L C 0.372 177.326 176.870 0.141 0.000 1.072 47 L CA 0.336 55.200 54.840 0.040 0.000 0.817 47 L CB -0.022 42.013 42.059 -0.040 0.000 1.029 47 L HN 0.302 nan 8.230 nan 0.000 0.478 48 I N -0.466 120.258 120.570 0.256 0.000 2.608 48 I HA 0.295 4.465 4.170 0.000 0.000 0.295 48 I C -1.009 175.307 176.117 0.331 0.000 1.049 48 I CA -0.678 60.779 61.300 0.261 0.000 1.063 48 I CB 1.888 40.090 38.000 0.336 0.000 1.248 48 I HN 0.020 nan 8.210 nan 0.000 0.424 49 Y N 3.161 123.575 120.300 0.190 0.000 2.570 49 Y HA 0.516 5.066 4.550 0.000 0.000 0.345 49 Y C 0.044 176.109 175.900 0.274 0.000 1.014 49 Y CA -1.811 56.423 58.100 0.223 0.000 1.063 49 Y CB 0.390 38.954 38.460 0.173 0.000 1.272 49 Y HN 0.516 nan 8.280 nan 0.000 0.477 50 Y N 2.304 122.755 120.300 0.251 0.000 3.054 50 Y HA -0.165 4.385 4.550 -0.000 0.000 0.210 50 Y C 1.273 177.144 175.900 -0.049 0.000 1.212 50 Y CA 2.032 60.169 58.100 0.061 0.000 1.118 50 Y CB -1.007 37.529 38.460 0.126 0.000 1.292 50 Y HN 1.570 nan 8.280 nan 0.000 0.533 51 G N -0.658 108.060 108.800 -0.136 0.000 2.990 51 G HA2 -0.433 3.527 3.960 0.000 0.000 0.225 51 G HA3 -0.433 3.527 3.960 0.000 0.000 0.225 51 G C 1.032 175.947 174.900 0.024 0.000 1.304 51 G CA 1.221 46.256 45.100 -0.108 0.000 0.816 51 G HN 1.574 nan 8.290 nan 0.000 0.528 52 T N -2.053 112.466 114.554 -0.058 0.000 3.016 52 T HA 0.357 4.707 4.350 0.000 0.000 0.271 52 T C 0.316 174.966 174.700 -0.084 0.000 0.968 52 T CA 0.694 62.773 62.100 -0.035 0.000 0.891 52 T CB 0.135 68.980 68.868 -0.038 0.000 1.149 52 T HN 0.475 nan 8.240 nan 0.000 0.524 53 N N 1.976 120.540 118.700 -0.226 0.000 2.414 53 N HA 0.521 5.261 4.740 0.000 0.000 0.256 53 N C -1.216 174.113 175.510 -0.302 0.000 1.029 53 N CA -0.697 52.114 53.050 -0.400 0.000 0.948 53 N CB 0.932 38.842 38.487 -0.962 0.000 1.102 53 N HN 0.064 nan 8.380 nan 0.000 0.496 54 L N 2.507 123.690 121.223 -0.067 0.000 2.499 54 L HA 0.053 4.393 4.340 0.000 0.000 0.273 54 L C 0.160 177.138 176.870 0.181 0.000 1.195 54 L CA 0.201 55.078 54.840 0.061 0.000 0.882 54 L CB 0.379 42.486 42.059 0.079 0.000 1.133 54 L HN 0.309 nan 8.230 nan 0.000 0.483 55 V N 3.102 123.160 119.914 0.240 0.000 2.740 55 V HA -0.028 4.092 4.120 0.000 0.000 0.303 55 V C 0.181 176.373 176.094 0.163 0.000 1.054 55 V CA -0.616 61.846 62.300 0.270 0.000 1.106 55 V CB 0.531 32.469 31.823 0.192 0.000 0.957 55 V HN 0.655 nan 8.190 nan 0.000 0.486 56 D N 3.282 123.765 120.400 0.138 0.000 2.531 56 D HA 0.364 5.004 4.640 0.000 0.000 0.239 56 D C 1.071 177.415 176.300 0.072 0.000 1.144 56 D CA 1.678 55.734 54.000 0.093 0.000 0.869 56 D CB 0.718 41.559 40.800 0.067 0.000 1.160 56 D HN 0.938 nan 8.370 nan 0.000 0.484 57 G N 1.047 109.889 108.800 0.069 0.000 2.254 57 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 57 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 57 G C 0.305 175.246 174.900 0.068 0.000 1.003 57 G CA -0.021 45.115 45.100 0.060 0.000 0.622 57 G HN 0.535 nan 8.290 nan 0.000 0.507 58 V N 3.408 123.365 119.914 0.072 0.000 2.555 58 V HA 0.442 4.562 4.120 0.000 0.000 0.286 58 V C -1.182 174.999 176.094 0.146 0.000 1.044 58 V CA -1.041 61.305 62.300 0.076 0.000 1.026 58 V CB 0.993 32.827 31.823 0.018 0.000 0.981 58 V HN 0.237 nan 8.190 nan 0.000 0.480 59 P HA 0.128 nan 4.420 nan 0.000 0.269 59 P C 0.730 178.166 177.300 0.226 0.000 1.215 59 P CA -0.201 63.026 63.100 0.212 0.000 0.780 59 P CB 0.527 32.358 31.700 0.218 0.000 0.898 60 S N 1.882 117.651 115.700 0.115 0.000 2.555 60 S HA -0.121 4.349 4.470 0.000 0.000 0.230 60 S C 1.506 176.119 174.600 0.022 0.000 0.978 60 S CA 0.078 58.324 58.200 0.077 0.000 0.934 60 S CB -0.686 62.539 63.200 0.042 0.000 0.766 60 S HN 0.552 nan 8.310 nan 0.000 0.533 61 R N 0.325 120.803 120.500 -0.036 0.000 2.152 61 R HA 0.031 4.371 4.340 0.000 0.000 0.232 61 R C -0.260 175.865 176.300 -0.292 0.000 1.117 61 R CA 0.552 56.539 56.100 -0.189 0.000 0.981 61 R CB -0.723 29.408 30.300 -0.281 0.000 0.870 61 R HN 0.422 nan 8.270 nan 0.000 0.451 62 F N 2.124 122.040 119.950 -0.057 0.000 2.412 62 F HA 0.220 4.747 4.527 0.000 0.000 0.348 62 F C 0.588 176.339 175.800 -0.081 0.000 1.102 62 F CA -0.047 57.903 58.000 -0.084 0.000 1.196 62 F CB 1.447 40.422 39.000 -0.041 0.000 1.144 62 F HN 0.109 nan 8.300 nan 0.000 0.541 63 S N 1.727 117.454 115.700 0.044 0.000 2.533 63 S HA 0.831 5.301 4.470 0.000 0.000 0.271 63 S C -0.794 173.767 174.600 -0.065 0.000 1.143 63 S CA -0.771 57.426 58.200 -0.005 0.000 0.891 63 S CB 1.582 64.763 63.200 -0.032 0.000 1.105 63 S HN 0.948 nan 8.310 nan 0.000 0.468 64 G N 1.038 109.821 108.800 -0.027 0.000 2.452 64 G HA2 0.720 4.680 3.960 0.000 0.000 0.324 64 G HA3 0.720 4.680 3.960 0.000 0.000 0.324 64 G C -0.500 174.424 174.900 0.040 0.000 1.214 64 G CA -0.468 44.630 45.100 -0.004 0.000 0.947 64 G HN 1.512 nan 8.290 nan 0.000 0.478 65 S N -0.277 115.473 115.700 0.082 0.000 2.705 65 S HA 0.974 5.444 4.470 0.000 0.000 0.280 65 S C 0.039 174.724 174.600 0.141 0.000 1.174 65 S CA -0.196 58.046 58.200 0.071 0.000 0.823 65 S CB 1.675 64.878 63.200 0.005 0.000 1.162 65 S HN 2.522 nan 8.310 nan 0.000 0.487 66 G N -0.182 108.629 108.800 0.018 0.000 2.423 66 G HA2 0.456 4.416 3.960 0.000 0.000 0.684 66 G HA3 0.456 4.416 3.960 0.000 0.000 0.684 66 G C -0.579 174.147 174.900 -0.290 0.000 1.309 66 G CA 0.076 45.063 45.100 -0.188 0.000 0.950 66 G HN 2.333 nan 8.290 nan 0.000 0.587 67 S N -1.505 113.805 115.700 -0.649 0.000 2.615 67 S HA 0.941 5.411 4.470 0.000 0.000 0.268 67 S C 1.201 175.534 174.600 -0.445 0.000 1.146 67 S CA 0.679 58.652 58.200 -0.378 0.000 0.818 67 S CB 1.172 64.277 63.200 -0.158 0.000 1.111 67 S HN 3.098 nan 8.310 nan 0.000 0.465 68 G N 1.622 110.338 108.800 -0.139 0.000 2.620 68 G HA2 -0.019 3.941 3.960 0.000 0.000 0.315 68 G HA3 -0.019 3.941 3.960 0.000 0.000 0.315 68 G C 0.871 175.753 174.900 -0.029 0.000 1.179 68 G CA 1.247 46.301 45.100 -0.076 0.000 0.971 68 G HN 2.164 nan 8.290 nan 0.000 0.544 69 A N -0.273 122.489 122.820 -0.097 0.000 2.431 69 A HA 0.533 4.853 4.320 0.000 0.000 0.239 69 A C 0.258 177.804 177.584 -0.064 0.000 1.230 69 A CA 1.024 53.032 52.037 -0.049 0.000 0.928 69 A CB 0.385 19.296 19.000 -0.149 0.000 1.006 69 A HN 0.477 nan 8.150 nan 0.000 0.520 70 D N -0.476 119.730 120.400 -0.324 0.000 2.549 70 D HA 0.538 5.178 4.640 0.000 0.000 0.251 70 D C -1.603 174.391 176.300 -0.510 0.000 1.153 70 D CA 0.170 54.054 54.000 -0.193 0.000 0.861 70 D CB 1.231 41.988 40.800 -0.071 0.000 1.207 70 D HN 0.239 nan 8.370 nan 0.000 0.543 71 Y N -0.100 120.277 120.300 0.127 0.000 2.545 71 Y HA 0.492 5.042 4.550 -0.000 0.000 0.348 71 Y C 0.110 176.197 175.900 0.312 0.000 1.002 71 Y CA -0.731 57.489 58.100 0.200 0.000 1.039 71 Y CB 2.265 40.853 38.460 0.213 0.000 1.271 71 Y HN 0.065 nan 8.280 nan 0.000 0.467 72 S N 2.111 118.041 115.700 0.384 0.000 2.547 72 S HA 0.564 5.034 4.470 0.000 0.000 0.281 72 S C -1.902 172.546 174.600 -0.253 0.000 1.118 72 S CA -0.632 57.621 58.200 0.087 0.000 0.947 72 S CB 1.966 65.162 63.200 -0.006 0.000 1.053 72 S HN 0.498 nan 8.310 nan 0.000 0.482 73 L N 2.935 123.688 121.223 -0.783 0.000 2.298 73 L HA 0.635 4.975 4.340 0.000 0.000 0.284 73 L C -0.554 176.013 176.870 -0.505 0.000 1.013 73 L CA 0.353 54.624 54.840 -0.949 0.000 0.824 73 L CB 1.014 42.087 42.059 -1.643 0.000 1.221 73 L HN 0.669 nan 8.230 nan 0.000 0.418 74 T N 6.427 120.786 114.554 -0.325 0.000 2.824 74 T HA 0.617 4.967 4.350 0.000 0.000 0.280 74 T C -0.127 174.414 174.700 -0.265 0.000 0.995 74 T CA -0.108 61.841 62.100 -0.251 0.000 1.009 74 T CB 1.009 69.772 68.868 -0.176 0.000 0.955 74 T HN 0.434 nan 8.240 nan 0.000 0.452 75 I N 2.507 122.889 120.570 -0.314 0.000 2.437 75 I HA 0.250 4.420 4.170 0.000 0.000 0.279 75 I C 0.195 176.106 176.117 -0.343 0.000 1.028 75 I CA -0.605 60.431 61.300 -0.439 0.000 1.142 75 I CB 1.331 39.005 38.000 -0.543 0.000 1.266 75 I HN 0.489 nan 8.210 nan 0.000 0.461 76 S N 3.291 118.812 115.700 -0.298 0.000 2.528 76 S HA 0.145 4.615 4.470 0.000 0.000 0.277 76 S C 0.596 175.067 174.600 -0.215 0.000 1.297 76 S CA -0.076 57.998 58.200 -0.210 0.000 1.052 76 S CB 0.997 64.103 63.200 -0.157 0.000 0.917 76 S HN 0.740 nan 8.310 nan 0.000 0.492 77 S N 2.283 117.886 115.700 -0.161 0.000 3.578 77 S HA -0.151 4.319 4.470 0.000 0.000 0.449 77 S C 0.096 174.599 174.600 -0.163 0.000 0.853 77 S CA -0.280 57.842 58.200 -0.131 0.000 1.348 77 S CB -1.367 61.772 63.200 -0.103 0.000 0.907 77 S HN 0.629 nan 8.310 nan 0.000 0.627 78 L N 2.630 123.747 121.223 -0.176 0.000 2.578 78 L HA 0.072 4.412 4.340 0.000 0.000 0.279 78 L C 0.877 177.668 176.870 -0.133 0.000 1.227 78 L CA 0.393 55.099 54.840 -0.224 0.000 0.900 78 L CB 0.240 42.133 42.059 -0.276 0.000 1.144 78 L HN 0.583 nan 8.230 nan 0.000 0.496 79 D N 0.341 120.661 120.400 -0.132 0.000 2.332 79 D HA 0.148 4.788 4.640 0.000 0.000 0.252 79 D C 1.037 177.371 176.300 0.057 0.000 1.050 79 D CA -0.075 53.913 54.000 -0.020 0.000 0.970 79 D CB 1.345 42.142 40.800 -0.005 0.000 1.141 79 D HN 0.511 nan 8.370 nan 0.000 0.485 80 S N 0.702 116.498 115.700 0.159 0.000 2.423 80 S HA -0.129 4.341 4.470 0.000 0.000 0.231 80 S C 1.297 176.068 174.600 0.286 0.000 1.014 80 S CA 0.573 58.953 58.200 0.300 0.000 0.965 80 S CB -0.143 63.163 63.200 0.177 0.000 0.785 80 S HN 0.486 nan 8.310 nan 0.000 0.495 81 E N 1.571 121.871 120.200 0.167 0.000 2.347 81 E HA -0.031 4.319 4.350 0.000 0.000 0.196 81 E C 0.697 177.396 176.600 0.166 0.000 1.008 81 E CA 0.608 57.099 56.400 0.153 0.000 0.852 81 E CB -0.307 29.468 29.700 0.125 0.000 0.783 81 E HN 0.621 nan 8.360 nan 0.000 0.505 82 D N -0.209 120.254 120.400 0.106 0.000 2.349 82 D HA -0.031 4.609 4.640 0.000 0.000 0.224 82 D C -0.098 176.211 176.300 0.016 0.000 1.029 82 D CA 0.147 54.208 54.000 0.103 0.000 0.879 82 D CB -0.213 40.544 40.800 -0.073 0.000 0.906 82 D HN 0.100 nan 8.370 nan 0.000 0.528 83 F N 1.266 121.311 119.950 0.158 0.000 2.468 83 F HA 0.416 4.943 4.527 -0.000 0.000 0.356 83 F C 0.901 176.756 175.800 0.092 0.000 1.167 83 F CA -0.264 57.817 58.000 0.135 0.000 1.135 83 F CB 0.492 39.541 39.000 0.082 0.000 1.197 83 F HN -0.167 nan 8.300 nan 0.000 0.569 84 A N 2.265 125.210 122.820 0.207 0.000 2.467 84 A HA 0.505 4.825 4.320 0.000 0.000 0.301 84 A C -1.680 175.841 177.584 -0.105 0.000 1.126 84 A CA -1.087 50.940 52.037 -0.018 0.000 0.632 84 A CB 0.911 19.795 19.000 -0.194 0.000 1.331 84 A HN 0.330 nan 8.150 nan 0.000 0.482 85 D N 0.109 120.367 120.400 -0.236 0.000 2.175 85 D HA 0.607 5.247 4.640 0.000 0.000 0.248 85 D C -1.465 174.591 176.300 -0.405 0.000 1.047 85 D CA 0.805 54.690 54.000 -0.192 0.000 0.883 85 D CB 0.990 41.764 40.800 -0.044 0.000 1.180 85 D HN 0.357 nan 8.370 nan 0.000 0.438 86 Y N 0.718 120.982 120.300 -0.059 0.000 2.425 86 Y HA 0.413 4.963 4.550 0.000 0.000 0.344 86 Y C -0.617 175.266 175.900 -0.028 0.000 0.969 86 Y CA -0.898 57.267 58.100 0.109 0.000 1.052 86 Y CB 1.534 40.091 38.460 0.161 0.000 1.215 86 Y HN 0.246 nan 8.280 nan 0.000 0.451 87 Y N 0.904 121.503 120.300 0.499 0.000 2.512 87 Y HA 0.579 5.129 4.550 0.000 0.000 0.348 87 Y C -0.115 175.964 175.900 0.298 0.000 0.990 87 Y CA -1.415 56.919 58.100 0.389 0.000 1.033 87 Y CB 1.545 40.205 38.460 0.333 0.000 1.259 87 Y HN 0.750 nan 8.280 nan 0.000 0.461 88 c N 0.897 119.591 118.600 0.156 0.000 2.364 88 c HA 0.895 5.465 4.570 0.000 0.000 0.356 88 c C -0.178 173.822 174.090 -0.149 0.000 1.201 88 c CA -1.063 55.026 56.329 -0.399 0.000 2.227 88 c CB 0.913 42.872 42.510 -0.919 0.000 2.387 88 c HN 0.722 nan 8.230 nan 0.000 0.546 89 V N 3.332 123.042 119.914 -0.339 0.000 2.686 89 V HA 0.645 4.765 4.120 0.000 0.000 0.306 89 V C -0.920 174.887 176.094 -0.479 0.000 1.065 89 V CA -0.055 61.958 62.300 -0.479 0.000 0.894 89 V CB 2.071 33.544 31.823 -0.584 0.000 1.004 89 V HN 1.185 nan 8.190 nan 0.000 0.424 90 Q N 5.470 124.977 119.800 -0.489 0.000 2.245 90 Q HA 0.553 4.893 4.340 0.000 0.000 0.256 90 Q C -0.791 174.894 176.000 -0.525 0.000 0.942 90 Q CA -0.232 55.271 55.803 -0.500 0.000 0.896 90 Q CB 1.360 29.867 28.738 -0.385 0.000 1.272 90 Q HN 0.922 nan 8.270 nan 0.000 0.442 91 Y N -0.251 119.677 120.300 -0.619 0.000 2.738 91 Y HA 0.703 5.253 4.550 -0.000 0.000 0.249 91 Y C 1.125 176.842 175.900 -0.304 0.000 1.153 91 Y CA -0.460 57.140 58.100 -0.834 0.000 1.165 91 Y CB -0.235 37.424 38.460 -1.336 0.000 1.235 91 Y HN 0.681 nan 8.280 nan 0.000 0.559 92 A N 0.648 123.306 122.820 -0.270 0.000 1.908 92 A HA -0.076 4.244 4.320 0.000 0.000 0.218 92 A C 0.996 178.578 177.584 -0.003 0.000 1.181 92 A CA 1.439 53.401 52.037 -0.124 0.000 0.627 92 A CB -0.216 18.695 19.000 -0.149 0.000 0.818 92 A HN 0.621 nan 8.150 nan 0.000 0.445 93 Q N -1.357 118.457 119.800 0.023 0.000 2.397 93 Q HA 0.560 4.900 4.340 0.000 0.000 0.275 93 Q C -1.829 174.275 176.000 0.173 0.000 1.090 93 Q CA -1.090 54.761 55.803 0.080 0.000 0.809 93 Q CB 1.927 30.683 28.738 0.030 0.000 1.362 93 Q HN 0.231 nan 8.270 nan 0.000 0.431 94 L N 3.265 124.570 121.223 0.136 0.000 2.380 94 L HA 0.342 4.682 4.340 0.000 0.000 0.273 94 L C -1.869 175.026 176.870 0.042 0.000 1.138 94 L CA -1.201 53.685 54.840 0.076 0.000 0.832 94 L CB -0.311 41.740 42.059 -0.013 0.000 1.124 94 L HN 0.449 nan 8.230 nan 0.000 0.454 95 P HA 0.139 nan 4.420 nan 0.000 0.278 95 P C -0.971 176.409 177.300 0.133 0.000 1.238 95 P CA -0.501 62.617 63.100 0.030 0.000 0.794 95 P CB 0.370 32.080 31.700 0.015 0.000 0.955 96 Y N 1.048 121.303 120.300 -0.074 0.000 2.597 96 Y HA 0.220 4.770 4.550 0.000 0.000 0.336 96 Y C 1.522 177.301 175.900 -0.202 0.000 1.216 96 Y CA -0.107 57.898 58.100 -0.158 0.000 1.463 96 Y CB -0.268 38.071 38.460 -0.202 0.000 1.303 96 Y HN 0.367 nan 8.280 nan 0.000 0.576 97 T N 0.511 114.972 114.554 -0.156 0.000 2.903 97 T HA 0.768 5.118 4.350 0.000 0.000 0.299 97 T C -1.006 173.508 174.700 -0.311 0.000 1.093 97 T CA -0.885 61.137 62.100 -0.131 0.000 1.002 97 T CB 1.437 70.289 68.868 -0.027 0.000 1.127 97 T HN 0.176 nan 8.240 nan 0.000 0.488 98 F N 0.375 120.324 119.950 -0.002 0.000 2.507 98 F HA 0.696 5.223 4.527 -0.000 0.000 0.327 98 F C 1.302 177.130 175.800 0.047 0.000 1.068 98 F CA -0.617 57.384 58.000 0.002 0.000 0.965 98 F CB 1.582 40.578 39.000 -0.006 0.000 1.192 98 F HN 1.011 nan 8.300 nan 0.000 0.476 99 G N 0.125 109.088 108.800 0.272 0.000 2.636 99 G HA2 0.347 4.307 3.960 0.000 0.000 0.246 99 G HA3 0.347 4.307 3.960 0.000 0.000 0.246 99 G C 0.957 176.063 174.900 0.343 0.000 1.216 99 G CA -0.183 45.061 45.100 0.241 0.000 0.854 99 G HN 0.956 nan 8.290 nan 0.000 0.572 100 G N -1.039 107.907 108.800 0.244 0.000 2.744 100 G HA2 0.480 4.440 3.960 0.000 0.000 0.211 100 G HA3 0.480 4.440 3.960 0.000 0.000 0.211 100 G C 0.988 176.020 174.900 0.221 0.000 1.143 100 G CA 0.911 46.154 45.100 0.238 0.000 0.788 100 G HN 1.970 nan 8.290 nan 0.000 0.534 101 G N -1.933 106.919 108.800 0.087 0.000 2.662 101 G HA2 0.207 4.167 3.960 0.000 0.000 0.686 101 G HA3 0.207 4.167 3.960 0.000 0.000 0.686 101 G C -0.656 174.143 174.900 -0.168 0.000 1.271 101 G CA -0.391 44.462 45.100 -0.412 0.000 0.816 101 G HN 0.674 nan 8.290 nan 0.000 0.608 102 T N 1.129 115.578 114.554 -0.176 0.000 2.928 102 T HA 0.559 4.909 4.350 0.000 0.000 0.296 102 T C -0.170 174.558 174.700 0.047 0.000 1.000 102 T CA -0.646 61.458 62.100 0.006 0.000 0.989 102 T CB 1.830 70.757 68.868 0.098 0.000 1.005 102 T HN 0.702 nan 8.240 nan 0.000 0.442 103 K N 3.314 123.752 120.400 0.064 0.000 2.240 103 K HA 0.518 4.838 4.320 0.000 0.000 0.271 103 K C -1.042 175.663 176.600 0.175 0.000 1.018 103 K CA -0.811 55.543 56.287 0.112 0.000 0.874 103 K CB 0.581 33.132 32.500 0.084 0.000 1.098 103 K HN 0.274 nan 8.250 nan 0.000 0.458 104 L N 4.188 125.561 121.223 0.250 0.000 2.265 104 L HA 0.305 4.645 4.340 0.000 0.000 0.288 104 L C -0.133 177.005 176.870 0.446 0.000 1.058 104 L CA 0.386 55.399 54.840 0.289 0.000 0.809 104 L CB 1.144 43.329 42.059 0.210 0.000 1.179 104 L HN 0.691 nan 8.230 nan 0.000 0.429 105 E N 2.732 123.188 120.200 0.427 0.000 2.339 105 E HA 0.540 4.890 4.350 0.000 0.000 0.262 105 E C -0.865 175.900 176.600 0.275 0.000 0.934 105 E CA -0.926 55.687 56.400 0.356 0.000 0.802 105 E CB 2.271 32.165 29.700 0.324 0.000 1.275 105 E HN 0.359 nan 8.360 nan 0.000 0.427 106 I N 2.115 122.648 120.570 -0.063 0.000 2.416 106 I HA 0.116 4.286 4.170 0.000 0.000 0.288 106 I C 0.157 176.263 176.117 -0.019 0.000 1.051 106 I CA -0.440 60.701 61.300 -0.265 0.000 1.375 106 I CB 0.530 38.216 38.000 -0.525 0.000 1.407 106 I HN 0.251 nan 8.210 nan 0.000 0.516 107 K N 7.767 128.180 120.400 0.022 0.000 2.326 107 K HA 0.372 4.692 4.320 0.000 0.000 0.275 107 K C -0.332 176.130 176.600 -0.229 0.000 1.018 107 K CA 0.036 56.327 56.287 0.007 0.000 0.962 107 K CB 0.672 33.215 32.500 0.072 0.000 0.953 107 K HN 0.758 nan 8.250 nan 0.000 0.475 108 R N 1.530 121.734 120.500 -0.492 0.000 2.756 108 R HA 0.668 5.008 4.340 0.000 0.000 0.273 108 R C -1.452 174.585 176.300 -0.439 0.000 1.030 108 R CA -0.927 54.870 56.100 -0.506 0.000 0.887 108 R CB 0.303 30.245 30.300 -0.597 0.000 1.274 108 R HN 0.485 nan 8.270 nan 0.000 0.461 109 A N 1.026 123.706 122.820 -0.233 0.000 2.425 109 A HA 0.289 4.609 4.320 0.000 0.000 0.249 109 A C -0.670 176.948 177.584 0.057 0.000 1.084 109 A CA -0.295 51.709 52.037 -0.054 0.000 0.781 109 A CB -0.070 18.916 19.000 -0.024 0.000 1.019 109 A HN 0.632 nan 8.150 nan 0.000 0.490 110 D N 0.701 121.223 120.400 0.203 0.000 2.488 110 D HA 0.412 5.052 4.640 0.000 0.000 0.238 110 D C 0.107 176.563 176.300 0.259 0.000 1.138 110 D CA 1.404 55.607 54.000 0.338 0.000 0.873 110 D CB 0.816 41.769 40.800 0.255 0.000 1.183 110 D HN 0.728 nan 8.370 nan 0.000 0.458 111 A N 1.167 124.188 122.820 0.335 0.000 2.381 111 A HA 0.673 4.993 4.320 0.000 0.000 0.299 111 A C -0.268 177.448 177.584 0.219 0.000 1.049 111 A CA -0.722 51.452 52.037 0.228 0.000 0.715 111 A CB 1.404 20.512 19.000 0.180 0.000 1.222 111 A HN 0.565 nan 8.150 nan 0.000 0.428 112 A N 3.690 126.594 122.820 0.141 0.000 2.386 112 A HA 0.697 5.017 4.320 0.000 0.000 0.248 112 A C -2.266 175.342 177.584 0.039 0.000 1.082 112 A CA -1.127 50.944 52.037 0.057 0.000 0.789 112 A CB -0.345 18.695 19.000 0.068 0.000 1.025 112 A HN 0.594 nan 8.150 nan 0.000 0.490 113 P HA 0.228 nan 4.420 nan 0.000 0.279 113 P C -0.591 176.744 177.300 0.058 0.000 1.239 113 P CA -0.064 63.076 63.100 0.066 0.000 0.789 113 P CB 0.756 32.415 31.700 -0.069 0.000 0.933 114 T N 2.246 116.859 114.554 0.098 0.000 2.723 114 T HA 0.242 4.592 4.350 0.000 0.000 0.297 114 T C 0.299 175.058 174.700 0.098 0.000 0.925 114 T CA -0.185 61.963 62.100 0.080 0.000 1.030 114 T CB -0.031 68.886 68.868 0.081 0.000 0.905 114 T HN 0.094 nan 8.240 nan 0.000 0.502 115 V N 4.020 123.969 119.914 0.059 0.000 2.394 115 V HA 0.516 4.636 4.120 0.000 0.000 0.282 115 V C 0.159 176.280 176.094 0.046 0.000 1.031 115 V CA -0.564 61.766 62.300 0.050 0.000 0.881 115 V CB 1.522 33.335 31.823 -0.015 0.000 0.982 115 V HN 0.920 nan 8.190 nan 0.000 0.451 116 S N 5.103 120.857 115.700 0.091 0.000 2.536 116 S HA 0.719 5.189 4.470 0.000 0.000 0.287 116 S C -0.657 173.883 174.600 -0.100 0.000 1.101 116 S CA -0.458 57.735 58.200 -0.012 0.000 0.950 116 S CB 2.118 65.407 63.200 0.148 0.000 1.056 116 S HN 0.679 nan 8.310 nan 0.000 0.481 117 I N 2.275 122.642 120.570 -0.340 0.000 2.569 117 I HA 0.678 4.848 4.170 0.000 0.000 0.296 117 I C -1.956 173.819 176.117 -0.569 0.000 1.028 117 I CA -1.074 60.107 61.300 -0.199 0.000 1.082 117 I CB 1.038 39.076 38.000 0.064 0.000 1.264 117 I HN 0.590 nan 8.210 nan 0.000 0.429 118 F N 6.990 126.931 119.950 -0.014 0.000 2.536 118 F HA 0.549 5.076 4.527 -0.000 0.000 0.322 118 F C -2.351 173.321 175.800 -0.215 0.000 1.144 118 F CA -1.931 55.985 58.000 -0.141 0.000 0.924 118 F CB 1.433 40.359 39.000 -0.123 0.000 1.181 118 F HN 0.258 nan 8.300 nan 0.000 0.438 119 P HA 0.283 nan 4.420 nan 0.000 0.277 119 P C -2.613 174.570 177.300 -0.194 0.000 1.271 119 P CA -1.404 61.458 63.100 -0.397 0.000 0.795 119 P CB 0.035 31.274 31.700 -0.769 0.000 1.101 120 P HA 0.066 nan 4.420 nan 0.000 0.269 120 P C -0.174 177.033 177.300 -0.156 0.000 1.209 120 P CA 0.040 62.982 63.100 -0.262 0.000 0.776 120 P CB 0.078 31.494 31.700 -0.473 0.000 0.876 121 S N 0.767 116.395 115.700 -0.120 0.000 2.593 121 S HA 0.108 4.579 4.470 0.000 0.000 0.269 121 S C 1.250 175.811 174.600 -0.066 0.000 1.334 121 S CA -0.224 57.931 58.200 -0.076 0.000 1.015 121 S CB 0.365 63.526 63.200 -0.065 0.000 0.912 121 S HN 0.329 nan 8.310 nan 0.000 0.541 122 S N 1.491 117.168 115.700 -0.038 0.000 2.368 122 S HA -0.126 4.344 4.470 0.000 0.000 0.225 122 S C 1.761 176.343 174.600 -0.029 0.000 1.030 122 S CA 1.648 59.833 58.200 -0.024 0.000 0.999 122 S CB -0.644 62.549 63.200 -0.011 0.000 0.844 122 S HN 0.840 nan 8.310 nan 0.000 0.459 123 E N 1.369 121.549 120.200 -0.033 0.000 2.048 123 E HA -0.235 4.115 4.350 0.000 0.000 0.202 123 E C 2.196 178.772 176.600 -0.040 0.000 1.021 123 E CA 1.490 57.871 56.400 -0.032 0.000 0.825 123 E CB -0.275 29.405 29.700 -0.033 0.000 0.756 123 E HN 0.529 nan 8.360 nan 0.000 0.454 124 Q N 0.065 119.831 119.800 -0.057 0.000 2.084 124 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 124 Q C 2.195 178.155 176.000 -0.066 0.000 0.978 124 Q CA 1.145 56.906 55.803 -0.070 0.000 0.844 124 Q CB -0.093 28.585 28.738 -0.100 0.000 0.898 124 Q HN 0.294 nan 8.270 nan 0.000 0.426 125 L N 0.222 121.405 121.223 -0.067 0.000 2.046 125 L HA -0.198 4.142 4.340 0.000 0.000 0.208 125 L C 2.752 179.610 176.870 -0.020 0.000 1.077 125 L CA 1.785 56.597 54.840 -0.046 0.000 0.747 125 L CB -0.828 41.215 42.059 -0.026 0.000 0.896 125 L HN 0.447 nan 8.230 nan 0.000 0.432 126 T N -3.726 110.817 114.554 -0.017 0.000 2.915 126 T HA -0.141 4.209 4.350 0.000 0.000 0.269 126 T C 1.878 176.571 174.700 -0.012 0.000 1.071 126 T CA 1.164 63.258 62.100 -0.009 0.000 1.132 126 T CB -0.439 68.425 68.868 -0.008 0.000 0.878 126 T HN 0.429 nan 8.240 nan 0.000 0.479 127 S N 0.358 116.046 115.700 -0.020 0.000 2.562 127 S HA 0.434 4.904 4.470 0.000 0.000 0.221 127 S C 1.871 176.459 174.600 -0.019 0.000 0.975 127 S CA 0.467 58.656 58.200 -0.020 0.000 0.918 127 S CB -0.490 62.695 63.200 -0.025 0.000 0.772 127 S HN 1.249 nan 8.310 nan 0.000 0.531 128 G N -0.357 108.431 108.800 -0.020 0.000 2.211 128 G HA2 0.004 3.964 3.960 0.000 0.000 0.201 128 G HA3 0.004 3.964 3.960 0.000 0.000 0.201 128 G C 0.298 175.182 174.900 -0.026 0.000 0.997 128 G CA -0.302 44.789 45.100 -0.015 0.000 0.652 128 G HN 1.043 nan 8.290 nan 0.000 0.500 129 G N -0.614 108.158 108.800 -0.048 0.000 2.491 129 G HA2 0.848 4.808 3.960 0.000 0.000 0.327 129 G HA3 0.848 4.808 3.960 0.000 0.000 0.327 129 G C -0.296 174.527 174.900 -0.128 0.000 1.189 129 G CA -0.083 44.972 45.100 -0.074 0.000 0.956 129 G HN 1.642 nan 8.290 nan 0.000 0.491 130 A N 0.344 123.055 122.820 -0.180 0.000 2.611 130 A HA 0.652 4.972 4.320 0.000 0.000 0.282 130 A C -0.410 176.966 177.584 -0.348 0.000 1.114 130 A CA -0.411 51.413 52.037 -0.354 0.000 0.800 130 A CB 1.021 19.743 19.000 -0.463 0.000 1.325 130 A HN 0.661 nan 8.150 nan 0.000 0.411 131 S N 1.117 116.627 115.700 -0.317 0.000 2.456 131 S HA 0.529 4.999 4.470 0.000 0.000 0.316 131 S C -0.124 174.316 174.600 -0.268 0.000 1.089 131 S CA -0.432 57.609 58.200 -0.265 0.000 1.101 131 S CB 1.322 64.410 63.200 -0.186 0.000 0.995 131 S HN 0.625 nan 8.310 nan 0.000 0.468 132 V N 4.665 124.409 119.914 -0.284 0.000 2.364 132 V HA 0.393 4.513 4.120 0.000 0.000 0.272 132 V C 0.004 176.077 176.094 -0.035 0.000 1.036 132 V CA -0.578 61.642 62.300 -0.133 0.000 0.880 132 V CB 1.173 32.919 31.823 -0.129 0.000 0.991 132 V HN 0.629 nan 8.190 nan 0.000 0.460 133 V N 4.093 124.069 119.914 0.103 0.000 2.547 133 V HA 0.493 4.613 4.120 0.000 0.000 0.299 133 V C -0.119 176.103 176.094 0.214 0.000 1.040 133 V CA -0.454 61.886 62.300 0.065 0.000 0.913 133 V CB 1.828 33.519 31.823 -0.220 0.000 0.992 133 V HN 0.997 nan 8.190 nan 0.000 0.449 134 c N 5.816 124.481 118.600 0.110 0.000 2.446 134 c HA 0.704 5.274 4.570 0.000 0.000 0.329 134 c C -0.982 173.064 174.090 -0.074 0.000 1.166 134 c CA -0.711 55.635 56.329 0.028 0.000 1.341 134 c CB -0.050 42.408 42.510 -0.086 0.000 1.970 134 c HN 0.665 nan 8.230 nan 0.000 0.452 135 F N 5.856 125.935 119.950 0.215 0.000 2.420 135 F HA 0.685 5.212 4.527 0.000 0.000 0.342 135 F C -0.039 175.827 175.800 0.110 0.000 1.113 135 F CA -0.925 57.166 58.000 0.152 0.000 1.059 135 F CB 1.350 40.462 39.000 0.188 0.000 1.128 135 F HN 0.270 nan 8.300 nan 0.000 0.475 136 L N 4.845 126.257 121.223 0.315 0.000 2.324 136 L HA 0.406 4.746 4.340 0.000 0.000 0.274 136 L C -0.552 176.544 176.870 0.376 0.000 1.012 136 L CA -0.443 54.546 54.840 0.248 0.000 0.859 136 L CB 0.485 42.617 42.059 0.120 0.000 1.224 136 L HN 0.424 nan 8.230 nan 0.000 0.429 137 N N 2.255 121.125 118.700 0.284 0.000 2.405 137 N HA 0.358 5.098 4.740 0.000 0.000 0.299 137 N C -0.303 175.313 175.510 0.177 0.000 1.075 137 N CA -0.747 52.419 53.050 0.193 0.000 0.884 137 N CB 1.296 39.836 38.487 0.088 0.000 1.194 137 N HN 0.451 nan 8.380 nan 0.000 0.491 138 N N -0.051 118.672 118.700 0.038 0.000 2.681 138 N HA -0.216 4.524 4.740 0.000 0.000 0.259 138 N C -1.324 174.234 175.510 0.080 0.000 1.066 138 N CA 0.467 53.508 53.050 -0.014 0.000 0.717 138 N CB -1.474 37.016 38.487 0.005 0.000 0.885 138 N HN 0.458 nan 8.380 nan 0.000 0.547 139 F N -1.453 118.549 119.950 0.087 0.000 2.579 139 F HA 0.839 5.366 4.527 0.000 0.000 0.324 139 F C -0.433 175.536 175.800 0.283 0.000 1.058 139 F CA -1.465 56.572 58.000 0.062 0.000 0.944 139 F CB 1.278 40.173 39.000 -0.176 0.000 1.245 139 F HN 0.038 nan 8.300 nan 0.000 0.477 140 Y N 2.667 123.214 120.300 0.411 0.000 2.479 140 Y HA 0.549 5.099 4.550 0.000 0.000 0.338 140 Y C -2.884 173.330 175.900 0.523 0.000 1.055 140 Y CA -2.290 56.083 58.100 0.454 0.000 1.023 140 Y CB 2.597 41.207 38.460 0.250 0.000 1.287 140 Y HN 0.523 nan 8.280 nan 0.000 0.447 141 P HA 0.113 nan 4.420 nan 0.000 0.286 141 P C -0.374 176.895 177.300 -0.051 0.000 1.293 141 P CA -0.093 62.572 63.100 -0.725 0.000 0.770 141 P CB 0.936 32.299 31.700 -0.562 0.000 1.206 142 K N -0.858 119.315 120.400 -0.378 0.000 2.288 142 K HA 0.005 4.325 4.320 0.000 0.000 0.201 142 K C -0.152 176.462 176.600 0.023 0.000 1.048 142 K CA 0.798 56.845 56.287 -0.401 0.000 0.956 142 K CB -0.415 31.414 32.500 -1.118 0.000 0.746 142 K HN 0.247 nan 8.250 nan 0.000 0.461 143 D N 2.064 122.437 120.400 -0.045 0.000 2.346 143 D HA 0.144 4.784 4.640 0.000 0.000 0.260 143 D C -0.435 175.884 176.300 0.031 0.000 1.252 143 D CA 0.388 54.364 54.000 -0.041 0.000 0.895 143 D CB 0.974 41.713 40.800 -0.102 0.000 1.097 143 D HN 0.254 nan 8.370 nan 0.000 0.489 144 I N 1.825 122.416 120.570 0.035 0.000 2.894 144 I HA 0.247 4.417 4.170 0.000 0.000 0.302 144 I C -1.279 174.852 176.117 0.024 0.000 1.188 144 I CA -0.804 60.481 61.300 -0.025 0.000 1.014 144 I CB 2.681 40.484 38.000 -0.329 0.000 1.242 144 I HN 0.161 nan 8.210 nan 0.000 0.430 145 N N 5.556 124.250 118.700 -0.009 0.000 2.352 145 N HA 0.406 5.146 4.740 0.000 0.000 0.291 145 N C -2.094 173.401 175.510 -0.024 0.000 1.040 145 N CA -0.321 52.739 53.050 0.016 0.000 0.864 145 N CB 2.670 41.160 38.487 0.005 0.000 1.440 145 N HN 0.383 nan 8.380 nan 0.000 0.483 146 V N 3.200 123.108 119.914 -0.009 0.000 2.581 146 V HA 0.546 4.666 4.120 0.000 0.000 0.303 146 V C -0.808 175.239 176.094 -0.079 0.000 1.041 146 V CA -0.443 61.800 62.300 -0.094 0.000 0.907 146 V CB 1.580 33.329 31.823 -0.123 0.000 0.994 146 V HN 0.670 nan 8.190 nan 0.000 0.442 147 K N 5.340 125.643 120.400 -0.161 0.000 2.443 147 K HA 0.401 4.721 4.320 0.000 0.000 0.252 147 K C -1.894 174.607 176.600 -0.165 0.000 0.933 147 K CA -0.611 55.630 56.287 -0.078 0.000 0.792 147 K CB 1.519 33.993 32.500 -0.043 0.000 1.185 147 K HN 0.735 nan 8.250 nan 0.000 0.425 148 W N 3.346 124.650 121.300 0.007 0.000 2.417 148 W HA 0.396 5.056 4.660 0.000 0.000 0.317 148 W C -0.092 176.417 176.519 -0.016 0.000 1.121 148 W CA -0.470 56.881 57.345 0.010 0.000 1.208 148 W CB 1.380 30.857 29.460 0.029 0.000 1.253 148 W HN 0.235 nan 8.180 nan 0.000 0.533 149 K N 3.828 124.364 120.400 0.226 0.000 2.378 149 K HA 0.574 4.894 4.320 0.000 0.000 0.252 149 K C -1.100 175.499 176.600 -0.002 0.000 0.931 149 K CA -0.860 55.468 56.287 0.069 0.000 0.794 149 K CB 2.143 34.638 32.500 -0.008 0.000 1.181 149 K HN 0.331 nan 8.250 nan 0.000 0.425 150 I N 2.777 123.263 120.570 -0.140 0.000 2.382 150 I HA 0.110 4.280 4.170 0.000 0.000 0.286 150 I C -0.551 175.336 176.117 -0.382 0.000 1.002 150 I CA -0.442 60.620 61.300 -0.397 0.000 1.135 150 I CB 1.509 39.219 38.000 -0.483 0.000 1.288 150 I HN 0.646 nan 8.210 nan 0.000 0.448 151 D N 5.576 125.740 120.400 -0.394 0.000 2.701 151 D HA -0.204 4.436 4.640 0.000 0.000 0.235 151 D C 1.185 177.387 176.300 -0.163 0.000 1.155 151 D CA 1.696 55.548 54.000 -0.246 0.000 0.649 151 D CB -0.920 39.763 40.800 -0.195 0.000 1.050 151 D HN 1.134 nan 8.370 nan 0.000 0.425 152 G N -1.600 107.114 108.800 -0.145 0.000 2.184 152 G HA2 -0.315 3.645 3.960 0.000 0.000 0.264 152 G HA3 -0.315 3.645 3.960 0.000 0.000 0.264 152 G C 0.415 175.270 174.900 -0.075 0.000 0.975 152 G CA 0.557 45.601 45.100 -0.093 0.000 0.642 152 G HN 0.597 nan 8.290 nan 0.000 0.536 153 S N 0.193 115.837 115.700 -0.092 0.000 2.475 153 S HA 0.518 4.988 4.470 0.000 0.000 0.298 153 S C 0.045 174.616 174.600 -0.047 0.000 1.119 153 S CA -0.516 57.644 58.200 -0.067 0.000 1.085 153 S CB 2.078 65.232 63.200 -0.076 0.000 1.028 153 S HN 0.498 nan 8.310 nan 0.000 0.489 154 E N 1.446 121.637 120.200 -0.015 0.000 2.442 154 E HA 0.094 4.444 4.350 0.000 0.000 0.262 154 E C -0.153 176.464 176.600 0.027 0.000 1.004 154 E CA -0.063 56.349 56.400 0.021 0.000 0.928 154 E CB 0.478 30.193 29.700 0.025 0.000 0.937 154 E HN 0.306 nan 8.360 nan 0.000 0.446 155 R N 2.810 123.357 120.500 0.078 0.000 2.480 155 R HA 0.172 4.512 4.340 0.000 0.000 0.306 155 R C -0.257 176.104 176.300 0.101 0.000 0.958 155 R CA -0.060 56.079 56.100 0.065 0.000 0.861 155 R CB 1.134 31.464 30.300 0.051 0.000 1.171 155 R HN 0.670 nan 8.270 nan 0.000 0.445 156 Q N 1.589 121.427 119.800 0.064 0.000 2.471 156 Q HA 0.263 4.603 4.340 0.000 0.000 0.241 156 Q C -0.343 175.686 176.000 0.048 0.000 0.886 156 Q CA 0.014 55.861 55.803 0.073 0.000 0.953 156 Q CB 0.520 29.295 28.738 0.062 0.000 1.108 156 Q HN 0.571 nan 8.270 nan 0.000 0.575 157 N N 0.165 118.880 118.700 0.025 0.000 2.508 157 N HA 0.273 5.013 4.740 0.000 0.000 0.264 157 N C 0.453 175.952 175.510 -0.017 0.000 1.216 157 N CA 1.189 54.245 53.050 0.011 0.000 0.943 157 N CB 0.725 39.218 38.487 0.010 0.000 1.113 157 N HN 0.327 nan 8.380 nan 0.000 0.447 158 G N -0.784 108.003 108.800 -0.022 0.000 2.143 158 G HA2 -0.236 3.724 3.960 0.000 0.000 0.248 158 G HA3 -0.236 3.724 3.960 0.000 0.000 0.248 158 G C -0.350 174.494 174.900 -0.093 0.000 0.991 158 G CA 0.205 45.273 45.100 -0.054 0.000 0.689 158 G HN 0.428 nan 8.290 nan 0.000 0.522 159 V N 0.299 120.179 119.914 -0.056 0.000 2.547 159 V HA 0.802 4.922 4.120 0.000 0.000 0.299 159 V C 0.019 176.114 176.094 0.003 0.000 1.040 159 V CA -0.887 61.382 62.300 -0.051 0.000 0.913 159 V CB 1.832 33.680 31.823 0.042 0.000 0.992 159 V HN 0.267 nan 8.190 nan 0.000 0.449 160 L N 4.808 126.028 121.223 -0.006 0.000 2.441 160 L HA 0.603 4.943 4.340 0.000 0.000 0.270 160 L C -0.538 176.304 176.870 -0.048 0.000 0.973 160 L CA -0.108 54.726 54.840 -0.011 0.000 0.842 160 L CB 1.889 43.931 42.059 -0.027 0.000 1.239 160 L HN 0.585 nan 8.230 nan 0.000 0.406 161 N N 1.716 120.346 118.700 -0.116 0.000 2.370 161 N HA 0.682 5.422 4.740 0.000 0.000 0.303 161 N C -1.178 173.992 175.510 -0.567 0.000 1.103 161 N CA -0.444 52.361 53.050 -0.408 0.000 0.848 161 N CB 2.254 40.387 38.487 -0.591 0.000 1.235 161 N HN 0.437 nan 8.380 nan 0.000 0.496 162 S N 0.584 115.864 115.700 -0.700 0.000 2.540 162 S HA 0.655 5.125 4.470 0.000 0.000 0.275 162 S C -1.851 172.489 174.600 -0.433 0.000 1.123 162 S CA -0.711 57.246 58.200 -0.404 0.000 0.907 162 S CB 0.719 63.868 63.200 -0.086 0.000 1.081 162 S HN 0.397 nan 8.310 nan 0.000 0.476 163 W N 3.040 124.417 121.300 0.127 0.000 2.785 163 W HA 0.341 5.001 4.660 -0.000 0.000 0.333 163 W C 0.207 176.793 176.519 0.112 0.000 1.062 163 W CA -0.795 56.635 57.345 0.142 0.000 1.233 163 W CB 1.561 31.106 29.460 0.140 0.000 1.413 163 W HN 0.759 nan 8.180 nan 0.000 0.489 164 T N -1.091 113.639 114.554 0.294 0.000 2.882 164 T HA 0.171 4.521 4.350 0.000 0.000 0.287 164 T C -0.019 174.805 174.700 0.208 0.000 1.014 164 T CA -0.582 61.628 62.100 0.184 0.000 1.049 164 T CB 1.349 70.270 68.868 0.088 0.000 1.001 164 T HN 0.110 nan 8.240 nan 0.000 0.525 165 D N 0.941 121.424 120.400 0.138 0.000 2.378 165 D HA 0.092 4.732 4.640 0.000 0.000 0.238 165 D C 0.451 176.779 176.300 0.046 0.000 1.180 165 D CA -0.049 54.026 54.000 0.124 0.000 0.895 165 D CB 0.315 41.157 40.800 0.070 0.000 1.192 165 D HN 0.671 nan 8.370 nan 0.000 0.438 166 Q N 1.070 120.864 119.800 -0.011 0.000 2.308 166 Q HA -0.098 4.242 4.340 0.000 0.000 0.313 166 Q C -0.561 175.295 176.000 -0.241 0.000 1.075 166 Q CA 0.136 55.714 55.803 -0.374 0.000 0.995 166 Q CB 0.409 28.903 28.738 -0.405 0.000 1.107 166 Q HN 0.300 nan 8.270 nan 0.000 0.380 167 D N 1.459 121.695 120.400 -0.272 0.000 2.389 167 D HA -0.006 4.634 4.640 0.000 0.000 0.247 167 D C 0.842 177.042 176.300 -0.168 0.000 1.128 167 D CA 0.461 54.356 54.000 -0.175 0.000 0.884 167 D CB 1.068 41.773 40.800 -0.160 0.000 1.194 167 D HN 0.569 nan 8.370 nan 0.000 0.441 168 S N 3.369 118.998 115.700 -0.119 0.000 2.402 168 S HA -0.122 4.348 4.470 0.000 0.000 0.229 168 S C 1.103 175.636 174.600 -0.113 0.000 1.021 168 S CA 0.814 58.950 58.200 -0.108 0.000 0.974 168 S CB -0.053 63.105 63.200 -0.070 0.000 0.800 168 S HN 0.568 nan 8.310 nan 0.000 0.484 169 K N 0.574 120.911 120.400 -0.105 0.000 2.447 169 K HA 0.157 4.477 4.320 0.000 0.000 0.205 169 K C -0.200 176.339 176.600 -0.102 0.000 1.059 169 K CA 0.698 56.929 56.287 -0.093 0.000 1.065 169 K CB 0.710 33.169 32.500 -0.069 0.000 0.885 169 K HN 0.580 nan 8.250 nan 0.000 0.545 170 D N -1.613 118.711 120.400 -0.127 0.000 2.516 170 D HA 0.026 4.666 4.640 0.000 0.000 0.241 170 D C 0.093 176.285 176.300 -0.181 0.000 1.246 170 D CA -0.123 53.797 54.000 -0.133 0.000 0.808 170 D CB 0.341 41.079 40.800 -0.104 0.000 1.147 170 D HN -0.152 nan 8.370 nan 0.000 0.527 171 S N -0.436 115.128 115.700 -0.227 0.000 3.358 171 S HA -0.190 4.280 4.470 0.000 0.000 0.309 171 S C 0.640 175.023 174.600 -0.361 0.000 1.247 171 S CA 1.219 59.235 58.200 -0.306 0.000 0.961 171 S CB -2.529 60.492 63.200 -0.298 0.000 1.074 171 S HN 0.873 nan 8.310 nan 0.000 0.625 172 T N -1.097 113.270 114.554 -0.311 0.000 2.881 172 T HA 0.699 5.049 4.350 0.000 0.000 0.278 172 T C -0.201 174.177 174.700 -0.537 0.000 0.982 172 T CA -0.539 61.391 62.100 -0.283 0.000 0.989 172 T CB 0.815 69.592 68.868 -0.152 0.000 1.058 172 T HN 0.193 nan 8.240 nan 0.000 0.529 173 Y N -0.749 119.310 120.300 -0.401 0.000 2.549 173 Y HA 0.657 5.208 4.550 0.000 0.000 0.339 173 Y C 0.515 175.884 175.900 -0.885 0.000 1.053 173 Y CA -0.865 56.891 58.100 -0.574 0.000 1.105 173 Y CB 2.554 40.655 38.460 -0.598 0.000 1.258 173 Y HN 0.768 nan 8.280 nan 0.000 0.478 174 S N 2.332 117.895 115.700 -0.229 0.000 2.588 174 S HA 0.710 5.180 4.470 0.000 0.000 0.275 174 S C -1.366 173.403 174.600 0.282 0.000 1.130 174 S CA -0.918 57.293 58.200 0.019 0.000 0.855 174 S CB 2.099 65.311 63.200 0.021 0.000 1.116 174 S HN 0.666 nan 8.310 nan 0.000 0.472 175 M N 1.796 121.617 119.600 0.368 0.000 2.484 175 M HA 0.648 5.128 4.480 0.000 0.000 0.289 175 M C -1.585 174.803 176.300 0.147 0.000 1.206 175 M CA -0.303 55.109 55.300 0.187 0.000 0.892 175 M CB 2.125 34.863 32.600 0.231 0.000 1.712 175 M HN 0.614 nan 8.290 nan 0.000 0.462 176 S N 1.984 117.682 115.700 -0.003 0.000 2.532 176 S HA 0.688 5.158 4.470 0.000 0.000 0.299 176 S C -1.513 173.046 174.600 -0.067 0.000 1.105 176 S CA -0.445 57.810 58.200 0.092 0.000 1.018 176 S CB 1.768 65.089 63.200 0.202 0.000 1.021 176 S HN 0.729 nan 8.310 nan 0.000 0.483 177 S N 2.909 118.619 115.700 0.016 0.000 2.502 177 S HA 0.739 5.209 4.470 0.000 0.000 0.304 177 S C -1.133 173.620 174.600 0.254 0.000 1.097 177 S CA -0.363 57.918 58.200 0.134 0.000 1.045 177 S CB 1.306 64.643 63.200 0.229 0.000 1.019 177 S HN 0.756 nan 8.310 nan 0.000 0.481 178 T N 4.762 119.394 114.554 0.130 0.000 2.847 178 T HA 0.404 4.754 4.350 0.000 0.000 0.291 178 T C -1.106 173.451 174.700 -0.239 0.000 0.998 178 T CA -0.398 61.682 62.100 -0.034 0.000 0.967 178 T CB 1.050 69.872 68.868 -0.078 0.000 0.954 178 T HN 0.488 nan 8.240 nan 0.000 0.441 179 L N 4.125 124.987 121.223 -0.603 0.000 2.257 179 L HA 0.573 4.913 4.340 0.000 0.000 0.290 179 L C -0.217 176.400 176.870 -0.421 0.000 1.044 179 L CA 0.258 54.666 54.840 -0.720 0.000 0.810 179 L CB 0.791 42.033 42.059 -1.361 0.000 1.193 179 L HN 0.556 nan 8.230 nan 0.000 0.425 180 T N 6.497 120.893 114.554 -0.263 0.000 2.771 180 T HA 0.673 5.023 4.350 0.000 0.000 0.281 180 T C -0.269 174.354 174.700 -0.129 0.000 0.982 180 T CA -0.260 61.729 62.100 -0.186 0.000 0.978 180 T CB 0.828 69.616 68.868 -0.133 0.000 0.930 180 T HN 0.445 nan 8.240 nan 0.000 0.447 181 L N 1.876 123.035 121.223 -0.108 0.000 2.283 181 L HA 0.635 4.975 4.340 0.000 0.000 0.259 181 L C 0.840 177.696 176.870 -0.023 0.000 1.027 181 L CA -1.328 53.495 54.840 -0.028 0.000 0.828 181 L CB 2.022 44.115 42.059 0.057 0.000 1.380 181 L HN 0.639 nan 8.230 nan 0.000 0.425 182 T N -3.030 111.535 114.554 0.017 0.000 2.898 182 T HA 0.123 4.473 4.350 0.000 0.000 0.301 182 T C 0.866 175.597 174.700 0.051 0.000 1.049 182 T CA -0.434 61.676 62.100 0.018 0.000 1.095 182 T CB 1.290 70.172 68.868 0.024 0.000 0.976 182 T HN 0.717 nan 8.240 nan 0.000 0.539 183 K N 0.785 121.206 120.400 0.036 0.000 2.020 183 K HA -0.258 4.062 4.320 0.000 0.000 0.212 183 K C 1.804 178.475 176.600 0.119 0.000 1.050 183 K CA 2.324 58.657 56.287 0.076 0.000 0.929 183 K CB -0.511 32.014 32.500 0.043 0.000 0.714 183 K HN 0.814 nan 8.250 nan 0.000 0.443 184 D N 0.302 120.744 120.400 0.069 0.000 2.149 184 D HA -0.198 4.442 4.640 0.000 0.000 0.198 184 D C 1.852 178.181 176.300 0.048 0.000 0.990 184 D CA 1.478 55.507 54.000 0.048 0.000 0.839 184 D CB 0.032 40.846 40.800 0.024 0.000 0.948 184 D HN 0.404 nan 8.370 nan 0.000 0.460 185 E N -1.609 118.637 120.200 0.077 0.000 2.106 185 E HA -0.224 4.126 4.350 0.000 0.000 0.192 185 E C 1.887 178.596 176.600 0.182 0.000 0.984 185 E CA 0.576 57.034 56.400 0.097 0.000 0.806 185 E CB -0.297 29.477 29.700 0.124 0.000 0.750 185 E HN 0.444 nan 8.360 nan 0.000 0.458 186 Y N 1.617 121.974 120.300 0.095 0.000 2.274 186 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 186 Y C 1.494 177.497 175.900 0.172 0.000 1.145 186 Y CA 1.799 59.993 58.100 0.157 0.000 1.203 186 Y CB 0.112 38.578 38.460 0.011 0.000 0.984 186 Y HN 0.062 nan 8.280 nan 0.000 0.533 187 E N -0.450 119.767 120.200 0.028 0.000 2.481 187 E HA -0.060 4.290 4.350 0.000 0.000 0.195 187 E C 1.916 178.434 176.600 -0.137 0.000 1.047 187 E CA 0.078 56.433 56.400 -0.075 0.000 0.867 187 E CB 0.030 29.735 29.700 0.008 0.000 0.858 187 E HN 0.507 nan 8.360 nan 0.000 0.513 188 R N -0.120 120.241 120.500 -0.232 0.000 2.235 188 R HA 0.024 4.364 4.340 0.000 0.000 0.213 188 R C 0.266 176.219 176.300 -0.579 0.000 1.059 188 R CA 0.716 56.549 56.100 -0.444 0.000 0.997 188 R CB 0.083 30.005 30.300 -0.630 0.000 0.884 188 R HN 0.249 nan 8.270 nan 0.000 0.462 189 H N -2.477 116.546 119.070 -0.078 0.000 2.797 189 H HA 0.266 4.822 4.556 0.000 0.000 0.362 189 H C 0.215 175.430 175.328 -0.188 0.000 1.183 189 H CA -0.851 55.097 56.048 -0.166 0.000 1.197 189 H CB 1.621 31.217 29.762 -0.276 0.000 1.835 189 H HN -0.141 nan 8.280 nan 0.000 0.567 190 N N -0.313 118.321 118.700 -0.110 0.000 2.606 190 N HA -0.002 4.738 4.740 0.000 0.000 0.208 190 N C -0.020 175.370 175.510 -0.200 0.000 1.046 190 N CA 0.243 53.229 53.050 -0.107 0.000 0.891 190 N CB 0.604 39.047 38.487 -0.073 0.000 1.344 190 N HN 0.340 nan 8.380 nan 0.000 0.437 191 S N -0.246 115.237 115.700 -0.362 0.000 2.508 191 S HA 0.411 4.881 4.470 0.000 0.000 0.284 191 S C -1.579 172.589 174.600 -0.721 0.000 1.192 191 S CA -0.450 57.513 58.200 -0.394 0.000 1.070 191 S CB 0.299 63.347 63.200 -0.252 0.000 1.004 191 S HN 0.222 nan 8.310 nan 0.000 0.493 192 Y N 2.002 122.035 120.300 -0.445 0.000 2.386 192 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 192 Y C 0.227 176.016 175.900 -0.185 0.000 1.002 192 Y CA -0.661 57.241 58.100 -0.331 0.000 1.068 192 Y CB 2.485 40.635 38.460 -0.516 0.000 1.203 192 Y HN 0.528 nan 8.280 nan 0.000 0.443 193 T N 2.222 116.869 114.554 0.155 0.000 2.912 193 T HA 0.357 4.707 4.350 0.000 0.000 0.299 193 T C -1.508 173.149 174.700 -0.072 0.000 1.052 193 T CA -0.579 61.546 62.100 0.041 0.000 0.996 193 T CB 1.478 70.327 68.868 -0.031 0.000 1.070 193 T HN 0.696 nan 8.240 nan 0.000 0.465 194 c N 3.250 121.689 118.600 -0.269 0.000 2.301 194 c HA 0.586 5.156 4.570 0.000 0.000 0.323 194 c C -0.345 173.539 174.090 -0.344 0.000 1.265 194 c CA -0.405 55.560 56.329 -0.607 0.000 1.503 194 c CB -0.474 41.629 42.510 -0.679 0.000 2.195 194 c HN 0.937 nan 8.230 nan 0.000 0.477 195 E N 3.737 123.744 120.200 -0.322 0.000 2.145 195 E HA 0.557 4.907 4.350 0.000 0.000 0.262 195 E C -0.639 175.857 176.600 -0.172 0.000 0.883 195 E CA -0.167 56.121 56.400 -0.187 0.000 0.748 195 E CB 1.741 31.365 29.700 -0.127 0.000 1.140 195 E HN 0.827 nan 8.360 nan 0.000 0.417 196 A N 3.136 125.871 122.820 -0.141 0.000 2.260 196 A HA 0.485 4.805 4.320 0.000 0.000 0.314 196 A C -0.216 177.320 177.584 -0.080 0.000 1.257 196 A CA -0.431 51.529 52.037 -0.128 0.000 0.871 196 A CB 0.929 19.841 19.000 -0.147 0.000 1.166 196 A HN 0.455 nan 8.150 nan 0.000 0.522 197 T N 3.209 117.726 114.554 -0.061 0.000 2.797 197 T HA 0.580 4.930 4.350 0.000 0.000 0.279 197 T C -0.637 174.078 174.700 0.024 0.000 0.991 197 T CA -0.104 61.983 62.100 -0.021 0.000 0.979 197 T CB 0.478 69.330 68.868 -0.027 0.000 0.943 197 T HN 0.740 nan 8.240 nan 0.000 0.444 198 H N 1.621 120.636 119.070 -0.090 0.000 3.046 198 H HA 0.227 4.783 4.556 0.000 0.000 0.361 198 H C 0.505 175.807 175.328 -0.044 0.000 1.235 198 H CA -0.699 55.294 56.048 -0.091 0.000 1.146 198 H CB 1.864 31.556 29.762 -0.117 0.000 1.859 198 H HN 0.652 nan 8.280 nan 0.000 0.548 199 K N 0.216 120.290 120.400 -0.543 0.000 2.362 199 K HA -0.078 4.242 4.320 0.000 0.000 0.200 199 K C 1.091 177.624 176.600 -0.112 0.000 1.046 199 K CA 1.877 57.995 56.287 -0.283 0.000 0.952 199 K CB -0.075 32.247 32.500 -0.297 0.000 0.753 199 K HN 0.464 nan 8.250 nan 0.000 0.466 200 T N -2.397 112.163 114.554 0.011 0.000 3.072 200 T HA -0.018 4.332 4.350 0.000 0.000 0.266 200 T C 0.759 175.510 174.700 0.086 0.000 1.127 200 T CA 0.312 62.493 62.100 0.134 0.000 1.107 200 T CB 0.069 69.113 68.868 0.293 0.000 0.910 200 T HN 0.164 nan 8.240 nan 0.000 0.513 201 S N 0.188 115.924 115.700 0.061 0.000 2.536 201 S HA 0.462 4.932 4.470 0.000 0.000 0.271 201 S C 1.079 175.686 174.600 0.012 0.000 1.134 201 S CA -0.101 58.120 58.200 0.036 0.000 0.897 201 S CB 1.763 64.988 63.200 0.041 0.000 1.094 201 S HN 0.386 nan 8.310 nan 0.000 0.473 202 T N 0.966 115.523 114.554 0.006 0.000 2.821 202 T HA 0.080 4.430 4.350 0.000 0.000 0.267 202 T C 0.869 175.566 174.700 -0.005 0.000 1.046 202 T CA 1.112 63.210 62.100 -0.003 0.000 1.139 202 T CB -0.510 68.356 68.868 -0.003 0.000 0.871 202 T HN 0.723 nan 8.240 nan 0.000 0.454 203 S N 2.345 118.044 115.700 -0.002 0.000 2.638 203 S HA 0.693 5.163 4.470 0.000 0.000 0.298 203 S C -2.875 171.721 174.600 -0.007 0.000 1.111 203 S CA -1.760 56.436 58.200 -0.007 0.000 1.027 203 S CB 1.612 64.808 63.200 -0.007 0.000 1.064 203 S HN 0.267 nan 8.310 nan 0.000 0.525 204 P HA 0.411 nan 4.420 nan 0.000 0.276 204 P C -0.923 176.360 177.300 -0.028 0.000 1.244 204 P CA -0.656 62.429 63.100 -0.025 0.000 0.801 204 P CB 0.452 32.129 31.700 -0.038 0.000 1.006 205 I N 1.157 121.705 120.570 -0.037 0.000 2.337 205 I HA 0.150 4.320 4.170 0.000 0.000 0.291 205 I C 0.042 176.122 176.117 -0.060 0.000 1.046 205 I CA -0.534 60.742 61.300 -0.040 0.000 1.324 205 I CB 0.892 38.868 38.000 -0.039 0.000 1.409 205 I HN -0.021 nan 8.210 nan 0.000 0.494 206 V N 7.247 127.130 119.914 -0.051 0.000 2.417 206 V HA 0.471 4.591 4.120 0.000 0.000 0.291 206 V C -0.029 176.035 176.094 -0.050 0.000 1.024 206 V CA -0.800 61.464 62.300 -0.061 0.000 0.861 206 V CB 1.512 33.306 31.823 -0.048 0.000 0.985 206 V HN 0.519 nan 8.190 nan 0.000 0.436 207 K N 3.031 123.393 120.400 -0.063 0.000 2.463 207 K HA 0.701 5.021 4.320 0.000 0.000 0.255 207 K C -0.896 175.708 176.600 0.007 0.000 0.942 207 K CA -0.289 55.980 56.287 -0.030 0.000 0.814 207 K CB 2.250 34.724 32.500 -0.044 0.000 1.122 207 K HN 0.701 nan 8.250 nan 0.000 0.425 208 S N 1.762 117.492 115.700 0.050 0.000 2.709 208 S HA 0.829 5.299 4.470 0.000 0.000 0.302 208 S C -0.981 173.745 174.600 0.210 0.000 1.127 208 S CA -0.830 57.415 58.200 0.074 0.000 0.905 208 S CB 1.204 64.404 63.200 0.000 0.000 1.151 208 S HN 0.526 nan 8.310 nan 0.000 0.510 209 F N -0.745 119.262 119.950 0.095 0.000 2.678 209 F HA 0.695 5.222 4.527 0.000 0.000 0.308 209 F C -1.686 174.194 175.800 0.133 0.000 1.118 209 F CA -1.030 57.026 58.000 0.094 0.000 0.959 209 F CB 0.708 39.763 39.000 0.092 0.000 1.305 209 F HN 0.333 nan 8.300 nan 0.000 0.443 210 N N 1.847 120.689 118.700 0.235 0.000 2.421 210 N HA 0.375 5.115 4.740 0.000 0.000 0.285 210 N C -0.943 174.762 175.510 0.325 0.000 1.027 210 N CA -0.772 52.362 53.050 0.141 0.000 0.918 210 N CB 1.625 40.159 38.487 0.079 0.000 1.152 210 N HN 0.759 nan 8.380 nan 0.000 0.485 211 R N 1.995 122.654 120.500 0.264 0.000 2.585 211 R HA -0.068 4.272 4.340 0.000 0.000 0.275 211 R C 0.132 176.540 176.300 0.180 0.000 1.018 211 R CA 0.403 56.677 56.100 0.290 0.000 1.072 211 R CB 0.038 30.393 30.300 0.092 0.000 0.953 211 R HN 0.665 nan 8.270 nan 0.000 0.419 212 N N 0.354 119.161 118.700 0.178 0.000 1.771 212 N HA -0.298 4.442 4.740 0.000 0.000 0.215 212 N C -0.369 175.201 175.510 0.100 0.000 0.901 212 N CA 2.071 55.188 53.050 0.113 0.000 4.070 212 N CB -0.979 37.554 38.487 0.076 0.000 0.698 212 N HN 0.799 nan 8.380 nan 0.000 0.274 213 E N 0.858 121.123 120.200 0.108 0.000 2.398 213 E HA 0.410 4.761 4.350 0.000 0.000 0.263 213 E C -0.392 176.265 176.600 0.094 0.000 1.046 213 E CA 0.148 56.600 56.400 0.087 0.000 0.908 213 E CB 0.825 30.572 29.700 0.078 0.000 0.963 213 E HN 0.454 nan 8.360 nan 0.000 0.431 214 C N 0.000 119.339 119.300 0.065 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.051 59.018 0.054 0.000 1.963 214 C CB 0.000 27.765 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568