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 1zdr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MISHIVAMDE NRVIGKDNRL PWHLPADLAY FKRVTMGHAI VMGRKTFEAI DATA SEQUENCE GRPLPGRDNV VVTGNRSFRP EGCLVLHSLE EVKQWIASRA DEVFIIGGAE DATA SEQUENCE LFRATMPIVD RLYVTKIFAS FPGDTFYPPI SDDEWEIVSY TPGGKDEKNP DATA SEQUENCE YEHAFIIYER 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 I N 2.352 122.933 120.570 0.018 0.000 2.297 2 I HA 0.507 4.677 4.170 0.000 0.000 0.291 2 I C -0.557 175.607 176.117 0.078 0.000 1.033 2 I CA 0.050 61.378 61.300 0.047 0.000 1.253 2 I CB 0.567 38.619 38.000 0.086 0.000 1.396 2 I HN 0.651 nan 8.210 nan 0.000 0.476 3 S N 5.408 121.144 115.700 0.059 0.000 2.513 3 S HA 0.516 4.986 4.470 0.000 0.000 0.299 3 S C -0.593 174.309 174.600 0.504 0.000 1.087 3 S CA -0.498 57.846 58.200 0.241 0.000 1.012 3 S CB 1.527 64.842 63.200 0.192 0.000 1.044 3 S HN 0.444 nan 8.310 nan 0.000 0.485 4 H N 1.708 121.017 119.070 0.399 0.000 2.458 4 H HA 0.608 5.164 4.556 0.000 0.000 0.330 4 H C -0.653 174.925 175.328 0.418 0.000 1.111 4 H CA -0.626 55.665 56.048 0.406 0.000 1.245 4 H CB 0.905 30.811 29.762 0.240 0.000 1.456 4 H HN 0.496 nan 8.280 nan 0.000 0.488 5 I N 4.241 125.083 120.570 0.454 0.000 2.478 5 I HA 0.488 4.658 4.170 0.000 0.000 0.287 5 I C -1.461 174.792 176.117 0.227 0.000 1.042 5 I CA -0.593 60.888 61.300 0.301 0.000 1.067 5 I CB 0.846 38.895 38.000 0.082 0.000 1.233 5 I HN 0.375 nan 8.210 nan 0.000 0.431 6 V N 6.466 126.407 119.914 0.045 0.000 3.178 6 V HA 0.896 5.016 4.120 0.000 0.000 0.302 6 V C -1.372 174.673 176.094 -0.082 0.000 1.262 6 V CA -0.181 62.065 62.300 -0.090 0.000 1.030 6 V CB 2.253 33.704 31.823 -0.620 0.000 1.074 6 V HN 0.842 nan 8.190 nan 0.000 0.438 7 A N 7.055 129.863 122.820 -0.020 0.000 2.318 7 A HA 0.970 5.290 4.320 0.000 0.000 0.317 7 A C -0.571 176.980 177.584 -0.055 0.000 1.159 7 A CA -0.449 51.553 52.037 -0.057 0.000 0.799 7 A CB 1.230 20.278 19.000 0.081 0.000 1.194 7 A HN 1.507 nan 8.150 nan 0.000 0.479 8 M N 1.487 120.921 119.600 -0.276 0.000 2.575 8 M HA 0.686 5.166 4.480 0.000 0.000 0.284 8 M C -1.294 174.764 176.300 -0.403 0.000 1.253 8 M CA -0.840 54.334 55.300 -0.209 0.000 0.861 8 M CB 1.965 34.481 32.600 -0.139 0.000 1.733 8 M HN 0.622 nan 8.290 nan 0.000 0.462 9 D N 0.689 120.945 120.400 -0.240 0.000 2.506 9 D HA 0.164 4.804 4.640 0.000 0.000 0.272 9 D C 0.657 176.922 176.300 -0.057 0.000 1.214 9 D CA -0.128 53.767 54.000 -0.175 0.000 1.067 9 D CB 0.339 41.221 40.800 0.136 0.000 1.117 9 D HN 0.846 nan 8.370 nan 0.000 0.578 10 E N -0.740 119.459 120.200 -0.001 0.000 2.333 10 E HA -0.184 4.166 4.350 0.000 0.000 0.198 10 E C 0.370 177.026 176.600 0.093 0.000 1.007 10 E CA 0.707 57.136 56.400 0.048 0.000 0.845 10 E CB -0.460 29.297 29.700 0.095 0.000 0.766 10 E HN 0.305 nan 8.360 nan 0.000 0.507 11 N N 0.769 119.552 118.700 0.138 0.000 2.279 11 N HA 0.143 4.883 4.740 0.000 0.000 0.226 11 N C -0.338 175.354 175.510 0.303 0.000 1.126 11 N CA -0.042 53.131 53.050 0.204 0.000 0.846 11 N CB 0.526 39.161 38.487 0.247 0.000 1.050 11 N HN 0.152 nan 8.380 nan 0.000 0.502 12 R N -0.869 119.754 120.500 0.205 0.000 3.989 12 R HA -0.127 4.213 4.340 0.000 0.000 0.377 12 R C -0.407 176.018 176.300 0.209 0.000 1.158 12 R CA 0.235 56.474 56.100 0.231 0.000 1.035 12 R CB -2.059 28.425 30.300 0.307 0.000 1.557 12 R HN -0.024 nan 8.270 nan 0.000 0.551 13 V N 2.301 122.263 119.914 0.081 0.000 2.673 13 V HA -0.029 4.091 4.120 0.000 0.000 0.303 13 V C 1.790 177.855 176.094 -0.048 0.000 1.046 13 V CA 1.421 63.557 62.300 -0.273 0.000 1.126 13 V CB 0.854 32.627 31.823 -0.083 0.000 0.934 13 V HN 0.362 nan 8.190 nan 0.000 0.487 14 I N 1.098 121.574 120.570 -0.156 0.000 4.338 14 I HA 0.694 4.864 4.170 0.000 0.000 0.329 14 I C 0.570 176.567 176.117 -0.200 0.000 1.378 14 I CA 0.129 61.428 61.300 -0.001 0.000 1.170 14 I CB 0.823 38.872 38.000 0.082 0.000 1.206 14 I HN 0.653 nan 8.210 nan 0.000 0.432 15 G N 1.496 110.121 108.800 -0.293 0.000 2.523 15 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 15 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 15 G C -2.181 172.556 174.900 -0.272 0.000 1.450 15 G CA -0.675 44.231 45.100 -0.322 0.000 0.790 15 G HN 0.118 nan 8.290 nan 0.000 0.496 16 K N 0.666 120.928 120.400 -0.231 0.000 2.589 16 K HA 0.506 4.826 4.320 0.000 0.000 0.253 16 K C -0.641 175.884 176.600 -0.125 0.000 0.974 16 K CA -0.296 55.902 56.287 -0.148 0.000 0.835 16 K CB 1.026 33.452 32.500 -0.123 0.000 1.272 16 K HN 0.477 nan 8.250 nan 0.000 0.444 17 D N 4.129 124.480 120.400 -0.083 0.000 2.686 17 D HA -0.217 4.423 4.640 0.000 0.000 0.235 17 D C -0.730 175.516 176.300 -0.091 0.000 1.160 17 D CA 1.313 55.271 54.000 -0.070 0.000 0.645 17 D CB -0.784 39.980 40.800 -0.060 0.000 1.039 17 D HN 0.873 nan 8.370 nan 0.000 0.423 18 N N -0.914 117.726 118.700 -0.101 0.000 2.725 18 N HA -0.253 4.487 4.740 0.000 0.000 0.249 18 N C 0.055 175.476 175.510 -0.149 0.000 1.103 18 N CA 1.339 54.321 53.050 -0.112 0.000 0.707 18 N CB -0.515 37.921 38.487 -0.085 0.000 1.043 18 N HN 0.616 nan 8.380 nan 0.000 0.553 19 R N -0.681 119.703 120.500 -0.194 0.000 2.781 19 R HA 0.538 4.878 4.340 0.000 0.000 0.269 19 R C -0.367 175.706 176.300 -0.377 0.000 1.025 19 R CA -0.841 55.110 56.100 -0.247 0.000 0.914 19 R CB 1.268 31.447 30.300 -0.203 0.000 1.236 19 R HN -0.049 nan 8.270 nan 0.000 0.465 20 L N 2.933 123.855 121.223 -0.501 0.000 2.292 20 L HA 0.346 4.686 4.340 0.000 0.000 0.284 20 L C -1.358 175.037 176.870 -0.792 0.000 1.065 20 L CA -1.501 52.800 54.840 -0.897 0.000 0.806 20 L CB 1.369 42.760 42.059 -1.114 0.000 1.175 20 L HN 0.440 nan 8.230 nan 0.000 0.431 21 P HA 0.014 nan 4.420 nan 0.000 0.255 21 P C -0.982 176.142 177.300 -0.294 0.000 1.301 21 P CA 0.213 63.073 63.100 -0.401 0.000 0.817 21 P CB -0.073 31.520 31.700 -0.178 0.000 1.259 22 W N -0.840 120.239 121.300 -0.367 0.000 3.032 22 W HA 0.604 5.264 4.660 0.000 0.000 0.341 22 W C -1.524 174.976 176.519 -0.032 0.000 1.202 22 W CA -1.248 55.942 57.345 -0.258 0.000 1.132 22 W CB 0.413 29.442 29.460 -0.718 0.000 1.465 22 W HN -0.155 nan 8.180 nan 0.000 0.576 23 H N 1.735 120.991 119.070 0.310 0.000 2.924 23 H HA 0.489 5.045 4.556 0.000 0.000 0.333 23 H C -1.792 173.684 175.328 0.248 0.000 0.979 23 H CA -0.833 55.330 56.048 0.193 0.000 1.326 23 H CB 1.405 31.221 29.762 0.089 0.000 1.600 23 H HN 0.608 nan 8.280 nan 0.000 0.520 24 L N 8.481 129.648 121.223 -0.092 0.000 2.462 24 L HA 0.240 4.580 4.340 0.000 0.000 0.255 24 L C -1.792 174.923 176.870 -0.258 0.000 1.076 24 L CA -1.750 52.976 54.840 -0.190 0.000 0.920 24 L CB 2.061 44.013 42.059 -0.179 0.000 1.214 24 L HN 0.550 nan 8.230 nan 0.000 0.472 25 P HA -0.208 nan 4.420 nan 0.000 0.219 25 P C 1.359 178.641 177.300 -0.031 0.000 1.146 25 P CA 1.173 64.158 63.100 -0.191 0.000 0.808 25 P CB 0.437 32.044 31.700 -0.155 0.000 0.779 26 A N 0.240 123.052 122.820 -0.012 0.000 1.972 26 A HA -0.219 4.101 4.320 0.000 0.000 0.219 26 A C 2.164 179.874 177.584 0.211 0.000 1.169 26 A CA 2.182 54.287 52.037 0.114 0.000 0.635 26 A CB -1.512 17.605 19.000 0.194 0.000 0.810 26 A HN 0.188 nan 8.150 nan 0.000 0.446 27 D N -0.495 120.004 120.400 0.165 0.000 2.194 27 D HA -0.038 4.602 4.640 0.000 0.000 0.204 27 D C 1.835 178.289 176.300 0.257 0.000 0.964 27 D CA 0.753 54.933 54.000 0.300 0.000 0.846 27 D CB -0.146 40.742 40.800 0.146 0.000 0.962 27 D HN 0.413 nan 8.370 nan 0.000 0.490 28 L N 0.150 121.457 121.223 0.140 0.000 2.046 28 L HA -0.107 4.233 4.340 0.000 0.000 0.208 28 L C 2.612 179.584 176.870 0.170 0.000 1.077 28 L CA 1.224 56.141 54.840 0.128 0.000 0.747 28 L CB -0.644 41.461 42.059 0.077 0.000 0.896 28 L HN 0.086 nan 8.230 nan 0.000 0.432 29 A N -0.700 122.196 122.820 0.126 0.000 1.902 29 A HA -0.283 4.037 4.320 0.000 0.000 0.217 29 A C 2.201 179.827 177.584 0.070 0.000 1.181 29 A CA 1.544 53.634 52.037 0.087 0.000 0.623 29 A CB -0.871 18.168 19.000 0.064 0.000 0.818 29 A HN 0.474 nan 8.150 nan 0.000 0.443 30 Y N -0.703 119.561 120.300 -0.061 0.000 2.145 30 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 30 Y C 2.001 177.824 175.900 -0.129 0.000 1.145 30 Y CA 1.934 59.916 58.100 -0.196 0.000 1.148 30 Y CB -0.637 37.578 38.460 -0.408 0.000 0.981 30 Y HN 0.348 nan 8.280 nan 0.000 0.507 31 F N 1.219 121.098 119.950 -0.118 0.000 2.069 31 F HA -0.224 4.303 4.527 0.000 0.000 0.298 31 F C 2.518 178.143 175.800 -0.292 0.000 1.113 31 F CA 2.491 60.354 58.000 -0.229 0.000 1.214 31 F CB -0.591 38.371 39.000 -0.062 0.000 0.978 31 F HN 0.040 nan 8.300 nan 0.000 0.474 32 K N 0.416 120.806 120.400 -0.015 0.000 2.009 32 K HA -0.265 4.055 4.320 0.000 0.000 0.210 32 K C 2.540 178.991 176.600 -0.247 0.000 1.049 32 K CA 1.782 58.009 56.287 -0.100 0.000 0.929 32 K CB -0.445 32.081 32.500 0.043 0.000 0.714 32 K HN 0.270 nan 8.250 nan 0.000 0.440 33 R N 0.363 120.723 120.500 -0.234 0.000 2.091 33 R HA -0.125 4.215 4.340 0.000 0.000 0.238 33 R C 1.969 178.054 176.300 -0.358 0.000 1.136 33 R CA 1.768 57.722 56.100 -0.244 0.000 0.959 33 R CB -0.203 29.970 30.300 -0.212 0.000 0.856 33 R HN 0.150 nan 8.270 nan 0.000 0.437 34 V N 0.401 119.947 119.914 -0.614 0.000 2.453 34 V HA -0.145 3.975 4.120 0.000 0.000 0.247 34 V C 2.086 177.702 176.094 -0.797 0.000 1.048 34 V CA 2.099 63.938 62.300 -0.768 0.000 1.049 34 V CB -0.206 30.905 31.823 -1.186 0.000 0.672 34 V HN 0.648 nan 8.190 nan 0.000 0.457 35 T N -3.271 110.775 114.554 -0.847 0.000 3.122 35 T HA 0.239 4.589 4.350 0.000 0.000 0.250 35 T C 0.555 175.156 174.700 -0.165 0.000 1.067 35 T CA -0.270 61.428 62.100 -0.670 0.000 0.966 35 T CB -0.161 68.137 68.868 -0.950 0.000 1.002 35 T HN 0.161 nan 8.240 nan 0.000 0.542 36 M N 2.806 122.334 119.600 -0.119 0.000 2.249 36 M HA 0.437 4.917 4.480 0.000 0.000 0.340 36 M C 1.178 177.511 176.300 0.055 0.000 1.166 36 M CA 0.062 55.346 55.300 -0.028 0.000 1.115 36 M CB -0.692 31.881 32.600 -0.046 0.000 1.606 36 M HN 0.548 nan 8.290 nan 0.000 0.448 37 G N 4.425 113.227 108.800 0.002 0.000 2.372 37 G HA2 -0.222 3.738 3.960 0.000 0.000 0.297 37 G HA3 -0.222 3.738 3.960 0.000 0.000 0.297 37 G C -0.258 174.536 174.900 -0.176 0.000 1.005 37 G CA 0.463 45.523 45.100 -0.067 0.000 1.173 37 G HN 0.972 nan 8.290 nan 0.000 0.511 38 H N -1.268 117.833 119.070 0.052 0.000 2.990 38 H HA 0.656 5.212 4.556 0.000 0.000 0.336 38 H C 0.133 175.527 175.328 0.111 0.000 1.306 38 H CA -0.145 55.967 56.048 0.105 0.000 1.118 38 H CB 1.754 31.644 29.762 0.213 0.000 1.856 38 H HN 0.705 nan 8.280 nan 0.000 0.538 39 A N 2.073 125.073 122.820 0.301 0.000 2.289 39 A HA 0.523 4.843 4.320 0.000 0.000 0.298 39 A C 0.201 177.894 177.584 0.183 0.000 1.208 39 A CA -0.522 51.638 52.037 0.206 0.000 0.845 39 A CB -0.498 18.668 19.000 0.278 0.000 1.125 39 A HN 0.512 nan 8.150 nan 0.000 0.517 40 I N 0.861 121.494 120.570 0.106 0.000 2.418 40 I HA 0.639 4.809 4.170 0.000 0.000 0.287 40 I C -0.976 175.149 176.117 0.012 0.000 1.008 40 I CA -0.928 60.440 61.300 0.114 0.000 1.104 40 I CB 1.745 39.821 38.000 0.127 0.000 1.264 40 I HN 0.178 nan 8.210 nan 0.000 0.438 41 V N 7.791 127.710 119.914 0.008 0.000 2.432 41 V HA 0.509 4.629 4.120 0.000 0.000 0.275 41 V C 0.375 176.424 176.094 -0.075 0.000 1.043 41 V CA -0.364 61.884 62.300 -0.087 0.000 0.925 41 V CB 1.143 32.916 31.823 -0.084 0.000 0.985 41 V HN 0.912 nan 8.190 nan 0.000 0.466 42 M N 3.718 123.248 119.600 -0.118 0.000 2.550 42 M HA 0.819 5.299 4.480 0.000 0.000 0.292 42 M C 0.123 176.334 176.300 -0.149 0.000 1.221 42 M CA -0.467 54.766 55.300 -0.112 0.000 0.873 42 M CB 2.134 34.725 32.600 -0.014 0.000 1.727 42 M HN 0.596 nan 8.290 nan 0.000 0.459 43 G N 1.928 110.633 108.800 -0.158 0.000 2.683 43 G HA2 0.301 4.261 3.960 0.000 0.000 0.260 43 G HA3 0.301 4.261 3.960 0.000 0.000 0.260 43 G C 0.305 175.146 174.900 -0.099 0.000 1.238 43 G CA -0.588 44.423 45.100 -0.148 0.000 0.934 43 G HN 0.959 nan 8.290 nan 0.000 0.534 44 R N -0.089 120.349 120.500 -0.104 0.000 2.088 44 R HA -0.064 4.276 4.340 0.000 0.000 0.232 44 R C 2.619 178.948 176.300 0.048 0.000 1.136 44 R CA 1.762 57.834 56.100 -0.047 0.000 0.926 44 R CB -0.373 29.897 30.300 -0.050 0.000 0.837 44 R HN 0.536 nan 8.270 nan 0.000 0.429 45 K N 0.134 120.536 120.400 0.003 0.000 2.034 45 K HA -0.180 4.140 4.320 0.000 0.000 0.214 45 K C 2.265 178.858 176.600 -0.012 0.000 1.051 45 K CA 2.211 58.494 56.287 -0.006 0.000 0.931 45 K CB -0.527 31.953 32.500 -0.033 0.000 0.715 45 K HN 0.235 nan 8.250 nan 0.000 0.446 46 T N 1.337 115.878 114.554 -0.022 0.000 2.607 46 T HA -0.212 4.138 4.350 0.000 0.000 0.267 46 T C 1.542 176.261 174.700 0.031 0.000 1.049 46 T CA 1.696 63.782 62.100 -0.024 0.000 1.162 46 T CB -0.506 68.334 68.868 -0.046 0.000 0.863 46 T HN 0.217 nan 8.240 nan 0.000 0.424 47 F N 1.854 121.783 119.950 -0.036 0.000 2.161 47 F HA -0.085 4.442 4.527 0.000 0.000 0.300 47 F C 2.277 178.099 175.800 0.036 0.000 1.089 47 F CA 1.302 59.313 58.000 0.017 0.000 1.282 47 F CB -0.366 38.679 39.000 0.074 0.000 1.010 47 F HN 0.224 nan 8.300 nan 0.000 0.485 48 E N 0.011 120.174 120.200 -0.061 0.000 2.028 48 E HA -0.159 4.191 4.350 0.000 0.000 0.191 48 E C 2.249 178.730 176.600 -0.199 0.000 0.988 48 E CA 0.958 57.262 56.400 -0.159 0.000 0.799 48 E CB -0.472 29.223 29.700 -0.009 0.000 0.755 48 E HN 0.405 nan 8.360 nan 0.000 0.447 49 A N 0.473 123.213 122.820 -0.135 0.000 2.234 49 A HA -0.138 4.182 4.320 0.000 0.000 0.216 49 A C 1.819 179.303 177.584 -0.167 0.000 1.167 49 A CA 0.969 52.923 52.037 -0.138 0.000 0.698 49 A CB -0.457 18.470 19.000 -0.121 0.000 0.779 49 A HN 0.220 nan 8.150 nan 0.000 0.475 50 I N -3.081 117.357 120.570 -0.219 0.000 3.939 50 I HA 0.232 4.402 4.170 0.000 0.000 0.313 50 I C 1.793 177.739 176.117 -0.285 0.000 1.274 50 I CA 0.617 61.787 61.300 -0.218 0.000 1.301 50 I CB 0.157 38.055 38.000 -0.170 0.000 1.105 50 I HN 0.462 nan 8.210 nan 0.000 0.427 51 G N 1.909 110.457 108.800 -0.420 0.000 3.031 51 G HA2 -0.258 3.702 3.960 0.000 0.000 0.289 51 G HA3 -0.258 3.702 3.960 0.000 0.000 0.289 51 G C 0.339 174.913 174.900 -0.543 0.000 1.393 51 G CA -0.319 44.544 45.100 -0.396 0.000 1.010 51 G HN 0.236 nan 8.290 nan 0.000 0.579 52 R N 2.495 122.831 120.500 -0.273 0.000 2.500 52 R HA 0.487 4.827 4.340 0.000 0.000 0.277 52 R C -2.014 174.317 176.300 0.051 0.000 1.026 52 R CA -1.167 54.875 56.100 -0.095 0.000 1.058 52 R CB 1.082 31.372 30.300 -0.018 0.000 1.078 52 R HN 0.457 nan 8.270 nan 0.000 0.509 53 P HA -0.135 nan 4.420 nan 0.000 0.266 53 P C -0.426 176.998 177.300 0.207 0.000 1.180 53 P CA 0.177 63.533 63.100 0.427 0.000 0.765 53 P CB 0.622 32.490 31.700 0.280 0.000 0.806 54 L N 4.715 126.056 121.223 0.196 0.000 2.369 54 L HA 0.186 4.526 4.340 0.000 0.000 0.279 54 L C -1.574 175.354 176.870 0.098 0.000 1.108 54 L CA -1.433 53.489 54.840 0.137 0.000 0.852 54 L CB 0.155 42.312 42.059 0.165 0.000 1.169 54 L HN 0.304 nan 8.230 nan 0.000 0.452 55 P HA 0.051 nan 4.420 nan 0.000 0.264 55 P C 0.725 178.049 177.300 0.041 0.000 1.193 55 P CA 0.449 63.580 63.100 0.051 0.000 0.763 55 P CB 0.742 32.466 31.700 0.040 0.000 0.810 56 G N 2.168 110.988 108.800 0.033 0.000 2.148 56 G HA2 -0.242 3.718 3.960 0.000 0.000 0.254 56 G HA3 -0.242 3.718 3.960 0.000 0.000 0.254 56 G C 0.033 174.950 174.900 0.028 0.000 0.981 56 G CA -0.098 45.015 45.100 0.021 0.000 0.670 56 G HN 0.629 nan 8.290 nan 0.000 0.528 57 R N 0.075 120.602 120.500 0.045 0.000 2.673 57 R HA 0.496 4.836 4.340 0.000 0.000 0.281 57 R C -1.186 175.151 176.300 0.061 0.000 0.991 57 R CA -0.928 55.209 56.100 0.060 0.000 0.896 57 R CB 0.967 31.307 30.300 0.067 0.000 1.201 57 R HN 0.060 nan 8.270 nan 0.000 0.457 58 D N 2.062 122.505 120.400 0.070 0.000 2.455 58 D HA 0.026 4.666 4.640 0.000 0.000 0.234 58 D C -0.435 175.865 176.300 0.000 0.000 1.224 58 D CA 0.168 54.201 54.000 0.054 0.000 0.999 58 D CB 0.177 41.042 40.800 0.109 0.000 1.072 58 D HN 0.236 nan 8.370 nan 0.000 0.514 59 N N 1.644 120.335 118.700 -0.015 0.000 2.394 59 N HA -0.004 4.736 4.740 0.000 0.000 0.288 59 N C -0.295 175.097 175.510 -0.196 0.000 1.272 59 N CA 0.160 53.171 53.050 -0.065 0.000 1.004 59 N CB 0.901 39.370 38.487 -0.029 0.000 1.393 59 N HN 0.112 nan 8.380 nan 0.000 0.488 60 V N 3.793 123.552 119.914 -0.258 0.000 2.339 60 V HA 0.124 4.244 4.120 0.000 0.000 0.261 60 V C 0.784 176.643 176.094 -0.391 0.000 1.058 60 V CA -0.544 61.493 62.300 -0.437 0.000 0.897 60 V CB 0.770 32.183 31.823 -0.684 0.000 1.052 60 V HN 0.189 nan 8.190 nan 0.000 0.480 61 V N 5.545 125.201 119.914 -0.430 0.000 3.036 61 V HA 0.476 4.596 4.120 0.000 0.000 0.308 61 V C 0.121 175.932 176.094 -0.470 0.000 1.070 61 V CA -0.448 61.575 62.300 -0.462 0.000 1.056 61 V CB 1.963 33.387 31.823 -0.665 0.000 1.084 61 V HN 0.533 nan 8.190 nan 0.000 0.471 62 V N 1.755 121.417 119.914 -0.419 0.000 2.577 62 V HA 0.737 4.857 4.120 0.000 0.000 0.303 62 V C -0.262 175.625 176.094 -0.346 0.000 1.042 62 V CA -0.206 61.885 62.300 -0.349 0.000 0.872 62 V CB 1.730 33.415 31.823 -0.229 0.000 0.998 62 V HN 1.036 nan 8.190 nan 0.000 0.423 63 T N 2.341 116.707 114.554 -0.314 0.000 2.886 63 T HA 0.547 4.897 4.350 0.000 0.000 0.330 63 T C 0.751 175.465 174.700 0.023 0.000 1.488 63 T CA 0.406 62.386 62.100 -0.199 0.000 1.054 63 T CB 1.851 70.498 68.868 -0.369 0.000 1.348 63 T HN 0.797 nan 8.240 nan 0.000 0.489 64 G N 1.987 110.808 108.800 0.035 0.000 2.662 64 G HA2 0.120 4.080 3.960 0.000 0.000 0.212 64 G HA3 0.120 4.080 3.960 0.000 0.000 0.212 64 G C 0.371 175.310 174.900 0.064 0.000 1.141 64 G CA -0.163 44.979 45.100 0.070 0.000 0.797 64 G HN 0.685 nan 8.290 nan 0.000 0.531 65 N N 1.655 120.400 118.700 0.074 0.000 2.399 65 N HA 0.134 4.874 4.740 0.000 0.000 0.259 65 N C 0.731 176.317 175.510 0.126 0.000 1.160 65 N CA -0.296 52.803 53.050 0.081 0.000 0.946 65 N CB 1.148 39.696 38.487 0.101 0.000 1.156 65 N HN 0.029 nan 8.380 nan 0.000 0.489 66 R N 0.730 121.251 120.500 0.036 0.000 2.328 66 R HA -0.058 4.282 4.340 0.000 0.000 0.207 66 R C 1.456 177.821 176.300 0.108 0.000 1.056 66 R CA 0.427 56.537 56.100 0.016 0.000 1.016 66 R CB -0.361 29.881 30.300 -0.096 0.000 0.872 66 R HN 0.567 nan 8.270 nan 0.000 0.471 67 S N -0.237 115.534 115.700 0.118 0.000 2.522 67 S HA -0.044 4.426 4.470 0.000 0.000 0.227 67 S C 0.792 175.482 174.600 0.151 0.000 0.986 67 S CA -0.457 57.807 58.200 0.107 0.000 0.929 67 S CB -0.447 62.799 63.200 0.077 0.000 0.769 67 S HN 0.176 nan 8.310 nan 0.000 0.529 68 F N 3.999 123.983 119.950 0.056 0.000 2.641 68 F HA 0.016 4.543 4.527 0.000 0.000 0.350 68 F C 0.937 176.764 175.800 0.045 0.000 1.120 68 F CA -0.093 57.940 58.000 0.055 0.000 1.348 68 F CB 0.422 39.452 39.000 0.051 0.000 1.005 68 F HN 0.117 nan 8.300 nan 0.000 0.621 69 R N 4.536 124.433 120.500 -1.005 0.000 3.050 69 R HA 0.253 4.593 4.340 0.000 0.000 0.275 69 R C -2.475 173.314 176.300 -0.852 0.000 1.373 69 R CA -1.575 54.131 56.100 -0.657 0.000 1.612 69 R CB -0.183 29.875 30.300 -0.402 0.000 1.218 69 R HN 0.326 nan 8.270 nan 0.000 0.621 70 P HA 0.018 nan 4.420 nan 0.000 0.268 70 P C -0.614 176.629 177.300 -0.094 0.000 1.485 70 P CA -0.041 62.972 63.100 -0.144 0.000 1.102 70 P CB 0.802 32.603 31.700 0.167 0.000 1.501 71 E N 2.629 122.780 120.200 -0.082 0.000 1.802 71 E HA 0.195 4.545 4.350 0.000 0.000 0.265 71 E C 1.472 178.071 176.600 -0.003 0.000 1.168 71 E CA -0.018 56.372 56.400 -0.017 0.000 1.033 71 E CB -0.535 29.186 29.700 0.036 0.000 1.095 71 E HN 0.721 nan 8.360 nan 0.000 0.436 72 G N 2.323 111.118 108.800 -0.008 0.000 2.160 72 G HA2 -0.316 3.644 3.960 0.000 0.000 0.251 72 G HA3 -0.316 3.644 3.960 0.000 0.000 0.251 72 G C 0.299 175.187 174.900 -0.021 0.000 1.008 72 G CA 0.107 45.206 45.100 -0.001 0.000 0.724 72 G HN 0.536 nan 8.290 nan 0.000 0.514 73 C N 1.814 121.081 119.300 -0.056 0.000 2.200 73 C HA 0.515 4.975 4.460 0.000 0.000 0.328 73 C C 1.062 175.976 174.990 -0.126 0.000 1.148 73 C CA -1.384 57.560 59.018 -0.123 0.000 1.624 73 C CB -0.085 27.514 27.740 -0.234 0.000 2.167 73 C HN 0.558 nan 8.230 nan 0.000 0.484 74 L N 5.590 126.736 121.223 -0.128 0.000 2.825 74 L HA 0.048 4.388 4.340 0.000 0.000 0.278 74 L C 0.037 176.727 176.870 -0.300 0.000 1.125 74 L CA 1.130 55.883 54.840 -0.145 0.000 1.023 74 L CB -0.543 41.434 42.059 -0.137 0.000 1.377 74 L HN 0.521 nan 8.230 nan 0.000 0.471 75 V N 6.861 126.637 119.914 -0.231 0.000 2.617 75 V HA 0.474 4.594 4.120 0.000 0.000 0.298 75 V C 0.641 176.495 176.094 -0.400 0.000 1.048 75 V CA -0.750 61.336 62.300 -0.358 0.000 0.964 75 V CB 1.989 33.620 31.823 -0.321 0.000 1.004 75 V HN 0.622 nan 8.190 nan 0.000 0.466 76 L N 3.035 123.960 121.223 -0.497 0.000 2.279 76 L HA 0.632 4.972 4.340 0.000 0.000 0.262 76 L C 0.131 176.681 176.870 -0.534 0.000 1.019 76 L CA -0.850 53.770 54.840 -0.366 0.000 0.823 76 L CB 1.851 43.758 42.059 -0.253 0.000 1.358 76 L HN 0.626 nan 8.230 nan 0.000 0.432 77 H N -0.448 118.579 119.070 -0.072 0.000 3.052 77 H HA 0.274 4.830 4.556 0.000 0.000 0.257 77 H C -0.636 174.662 175.328 -0.050 0.000 1.193 77 H CA 0.083 56.090 56.048 -0.068 0.000 1.072 77 H CB 1.152 30.891 29.762 -0.038 0.000 1.685 77 H HN 0.655 nan 8.280 nan 0.000 0.630 78 S N -0.479 115.241 115.700 0.034 0.000 2.587 78 S HA 0.111 4.581 4.470 0.000 0.000 0.269 78 S C 0.425 175.030 174.600 0.009 0.000 1.154 78 S CA -0.803 57.413 58.200 0.027 0.000 0.824 78 S CB 1.556 64.784 63.200 0.047 0.000 1.118 78 S HN -0.037 nan 8.310 nan 0.000 0.462 79 L N 1.019 122.249 121.223 0.012 0.000 2.189 79 L HA -0.066 4.274 4.340 0.000 0.000 0.214 79 L C 1.845 178.734 176.870 0.032 0.000 1.097 79 L CA 2.139 56.989 54.840 0.017 0.000 0.764 79 L CB -1.259 40.814 42.059 0.022 0.000 0.900 79 L HN 0.901 nan 8.230 nan 0.000 0.436 80 E N -0.982 119.239 120.200 0.036 0.000 2.166 80 E HA -0.146 4.204 4.350 0.000 0.000 0.192 80 E C 1.676 178.313 176.600 0.061 0.000 0.967 80 E CA 0.238 56.666 56.400 0.046 0.000 0.840 80 E CB 0.098 29.822 29.700 0.041 0.000 0.795 80 E HN 0.485 nan 8.360 nan 0.000 0.470 81 E N 0.955 121.190 120.200 0.059 0.000 2.409 81 E HA -0.118 4.232 4.350 0.000 0.000 0.198 81 E C 1.717 178.371 176.600 0.091 0.000 1.024 81 E CA 0.374 56.820 56.400 0.078 0.000 0.861 81 E CB 0.388 30.131 29.700 0.072 0.000 0.788 81 E HN 0.021 nan 8.360 nan 0.000 0.521 82 V N 1.569 121.517 119.914 0.057 0.000 2.403 82 V HA -0.165 3.955 4.120 0.000 0.000 0.239 82 V C 1.996 178.166 176.094 0.126 0.000 1.041 82 V CA 1.717 64.049 62.300 0.054 0.000 1.051 82 V CB -0.211 31.606 31.823 -0.009 0.000 0.704 82 V HN 0.269 nan 8.190 nan 0.000 0.472 83 K N 0.354 120.811 120.400 0.096 0.000 2.632 83 K HA -0.026 4.294 4.320 0.000 0.000 0.196 83 K C 1.239 177.900 176.600 0.101 0.000 1.023 83 K CA 0.957 57.304 56.287 0.101 0.000 1.098 83 K CB 0.031 32.576 32.500 0.075 0.000 0.862 83 K HN 0.482 nan 8.250 nan 0.000 0.504 84 Q N -1.120 118.757 119.800 0.128 0.000 2.369 84 Q HA 0.042 4.382 4.340 0.000 0.000 0.254 84 Q C 1.072 177.149 176.000 0.128 0.000 0.858 84 Q CA -0.054 55.810 55.803 0.102 0.000 0.961 84 Q CB 0.106 28.897 28.738 0.088 0.000 1.119 84 Q HN 0.541 nan 8.270 nan 0.000 0.538 85 W N 1.445 122.743 121.300 -0.003 0.000 2.539 85 W HA 0.046 4.706 4.660 -0.000 0.000 0.281 85 W C 1.703 178.220 176.519 -0.004 0.000 1.220 85 W CA 1.065 58.406 57.345 -0.007 0.000 1.332 85 W CB 0.437 29.887 29.460 -0.017 0.000 1.095 85 W HN 0.127 nan 8.180 nan 0.000 0.571 86 I N -2.013 118.846 120.570 0.483 0.000 2.947 86 I HA 0.267 4.437 4.170 0.000 0.000 0.263 86 I C 2.249 178.452 176.117 0.144 0.000 1.130 86 I CA 1.068 62.595 61.300 0.378 0.000 1.448 86 I CB -1.221 37.006 38.000 0.378 0.000 1.222 86 I HN -0.131 nan 8.210 nan 0.000 0.453 87 A N 1.700 124.589 122.820 0.115 0.000 2.009 87 A HA -0.228 4.092 4.320 0.000 0.000 0.222 87 A C 2.380 179.979 177.584 0.025 0.000 1.175 87 A CA 2.662 54.738 52.037 0.065 0.000 0.651 87 A CB -1.143 17.891 19.000 0.057 0.000 0.815 87 A HN 0.640 nan 8.150 nan 0.000 0.459 88 S N -0.160 115.539 115.700 -0.002 0.000 2.368 88 S HA -0.037 4.433 4.470 0.000 0.000 0.224 88 S C 1.054 175.618 174.600 -0.060 0.000 1.029 88 S CA 0.214 58.386 58.200 -0.046 0.000 0.988 88 S CB -0.256 62.887 63.200 -0.095 0.000 0.838 88 S HN 0.590 nan 8.310 nan 0.000 0.462 89 R N 1.138 121.594 120.500 -0.074 0.000 2.655 89 R HA 0.018 4.358 4.340 0.000 0.000 0.266 89 R C 0.707 176.988 176.300 -0.031 0.000 0.981 89 R CA 0.669 56.727 56.100 -0.070 0.000 1.098 89 R CB -0.279 30.009 30.300 -0.020 0.000 0.928 89 R HN 0.382 nan 8.270 nan 0.000 0.425 90 A N 0.864 123.666 122.820 -0.029 0.000 2.545 90 A HA 0.085 4.405 4.320 0.000 0.000 0.263 90 A C -0.151 177.436 177.584 0.004 0.000 1.202 90 A CA -0.217 51.812 52.037 -0.012 0.000 0.959 90 A CB 0.400 19.389 19.000 -0.019 0.000 1.124 90 A HN 0.560 nan 8.150 nan 0.000 0.543 91 D N 0.479 120.886 120.400 0.012 0.000 2.185 91 D HA 0.256 4.896 4.640 0.000 0.000 0.247 91 D C -0.418 175.908 176.300 0.043 0.000 1.027 91 D CA -0.377 53.651 54.000 0.047 0.000 0.861 91 D CB 1.259 42.090 40.800 0.051 0.000 1.202 91 D HN 0.268 nan 8.370 nan 0.000 0.453 92 E N 2.072 122.294 120.200 0.038 0.000 2.406 92 E HA 0.192 4.542 4.350 0.000 0.000 0.258 92 E C -0.594 175.808 176.600 -0.329 0.000 1.043 92 E CA -0.281 56.003 56.400 -0.194 0.000 0.929 92 E CB 0.400 29.896 29.700 -0.341 0.000 0.969 92 E HN 0.181 nan 8.360 nan 0.000 0.462 93 V N 3.915 123.657 119.914 -0.288 0.000 2.532 93 V HA 0.408 4.528 4.120 0.000 0.000 0.295 93 V C -0.327 175.535 176.094 -0.388 0.000 1.041 93 V CA -0.797 61.398 62.300 -0.174 0.000 0.926 93 V CB 0.876 32.742 31.823 0.072 0.000 0.992 93 V HN 0.464 nan 8.190 nan 0.000 0.457 94 F N 3.578 123.555 119.950 0.044 0.000 2.402 94 F HA 0.542 5.069 4.527 0.000 0.000 0.355 94 F C 0.172 176.040 175.800 0.112 0.000 1.123 94 F CA -0.839 57.190 58.000 0.048 0.000 1.021 94 F CB 1.524 40.462 39.000 -0.103 0.000 1.160 94 F HN 0.260 nan 8.300 nan 0.000 0.451 95 I N 5.927 126.723 120.570 0.377 0.000 2.406 95 I HA 0.043 4.213 4.170 0.000 0.000 0.293 95 I C 1.223 177.532 176.117 0.321 0.000 1.101 95 I CA 0.161 61.634 61.300 0.287 0.000 1.334 95 I CB 0.296 38.517 38.000 0.367 0.000 1.421 95 I HN 0.702 nan 8.210 nan 0.000 0.513 96 I N 3.001 123.685 120.570 0.190 0.000 3.728 96 I HA 0.529 4.699 4.170 0.000 0.000 0.307 96 I C 0.708 176.860 176.117 0.057 0.000 1.276 96 I CA 0.104 61.573 61.300 0.281 0.000 1.285 96 I CB 0.317 38.525 38.000 0.346 0.000 1.038 96 I HN 0.566 nan 8.210 nan 0.000 0.445 97 G N -0.146 108.351 108.800 -0.505 0.000 2.339 97 G HA2 0.439 4.399 3.960 0.000 0.000 0.302 97 G HA3 0.439 4.399 3.960 0.000 0.000 0.302 97 G C -0.556 173.906 174.900 -0.729 0.000 1.425 97 G CA -0.152 44.412 45.100 -0.895 0.000 0.899 97 G HN 0.915 nan 8.290 nan 0.000 0.619 98 G N -1.509 106.934 108.800 -0.595 0.000 3.326 98 G HA2 0.497 4.457 3.960 0.000 0.000 0.681 98 G HA3 0.497 4.457 3.960 0.000 0.000 0.681 98 G C 0.852 175.621 174.900 -0.218 0.000 1.255 98 G CA 0.878 45.803 45.100 -0.291 0.000 0.976 98 G HN 2.272 nan 8.290 nan 0.000 0.563 99 A N 1.324 124.167 122.820 0.040 0.000 1.978 99 A HA -0.019 4.301 4.320 0.000 0.000 0.220 99 A C 2.149 179.794 177.584 0.103 0.000 1.170 99 A CA 2.343 54.496 52.037 0.193 0.000 0.636 99 A CB -0.218 18.883 19.000 0.168 0.000 0.810 99 A HN 0.750 nan 8.150 nan 0.000 0.448 100 E N -0.585 119.624 120.200 0.015 0.000 2.031 100 E HA -0.166 4.184 4.350 0.000 0.000 0.193 100 E C 1.989 178.583 176.600 -0.009 0.000 0.994 100 E CA 1.238 57.642 56.400 0.006 0.000 0.800 100 E CB -0.484 29.208 29.700 -0.014 0.000 0.752 100 E HN 0.480 nan 8.360 nan 0.000 0.447 101 L N 0.359 121.523 121.223 -0.099 0.000 2.127 101 L HA -0.119 4.221 4.340 0.000 0.000 0.211 101 L C 2.123 178.973 176.870 -0.034 0.000 1.089 101 L CA 1.407 56.177 54.840 -0.116 0.000 0.757 101 L CB -0.692 41.224 42.059 -0.239 0.000 0.899 101 L HN 0.081 nan 8.230 nan 0.000 0.434 102 F N -0.825 119.122 119.950 -0.005 0.000 2.113 102 F HA -0.183 4.344 4.527 0.000 0.000 0.297 102 F C 2.779 178.637 175.800 0.097 0.000 1.103 102 F CA 1.111 59.091 58.000 -0.033 0.000 1.248 102 F CB -0.190 38.756 39.000 -0.090 0.000 0.999 102 F HN -0.027 nan 8.300 nan 0.000 0.475 103 R N 0.334 120.957 120.500 0.205 0.000 2.075 103 R HA -0.125 4.215 4.340 0.000 0.000 0.232 103 R C 2.371 178.744 176.300 0.121 0.000 1.126 103 R CA 1.128 57.295 56.100 0.112 0.000 0.963 103 R CB -0.485 29.852 30.300 0.062 0.000 0.858 103 R HN 0.264 nan 8.270 nan 0.000 0.435 104 A N 0.110 122.994 122.820 0.106 0.000 1.908 104 A HA -0.161 4.159 4.320 0.000 0.000 0.218 104 A C 2.000 179.655 177.584 0.119 0.000 1.181 104 A CA 2.113 54.201 52.037 0.086 0.000 0.627 104 A CB -0.759 18.273 19.000 0.053 0.000 0.818 104 A HN 0.551 nan 8.150 nan 0.000 0.445 105 T N -3.777 110.887 114.554 0.183 0.000 3.144 105 T HA 0.194 4.544 4.350 0.000 0.000 0.249 105 T C 1.372 176.204 174.700 0.220 0.000 1.089 105 T CA 0.850 63.078 62.100 0.212 0.000 0.989 105 T CB -0.137 68.895 68.868 0.273 0.000 0.992 105 T HN 0.192 nan 8.240 nan 0.000 0.540 106 M N 3.464 123.195 119.600 0.219 0.000 2.065 106 M HA 0.057 4.537 4.480 0.000 0.000 0.259 106 M C -1.002 175.382 176.300 0.141 0.000 1.071 106 M CA 1.358 56.758 55.300 0.167 0.000 1.109 106 M CB -1.176 31.515 32.600 0.153 0.000 1.313 106 M HN 0.095 nan 8.290 nan 0.000 0.408 107 P HA -0.112 nan 4.420 nan 0.000 0.221 107 P C 1.108 178.446 177.300 0.063 0.000 1.145 107 P CA 1.418 64.565 63.100 0.078 0.000 0.795 107 P CB -0.802 30.930 31.700 0.053 0.000 0.775 108 I N -3.929 116.688 120.570 0.077 0.000 3.884 108 I HA 0.262 4.432 4.170 0.000 0.000 0.330 108 I C -0.256 175.910 176.117 0.082 0.000 1.451 108 I CA -0.500 60.840 61.300 0.068 0.000 1.165 108 I CB 0.184 38.227 38.000 0.071 0.000 1.097 108 I HN -0.379 nan 8.210 nan 0.000 0.404 109 V N 1.668 121.643 119.914 0.103 0.000 2.630 109 V HA 0.321 4.441 4.120 0.000 0.000 0.305 109 V C 0.290 176.540 176.094 0.259 0.000 1.046 109 V CA -0.326 62.047 62.300 0.123 0.000 0.934 109 V CB 1.832 33.608 31.823 -0.077 0.000 1.003 109 V HN 0.272 nan 8.190 nan 0.000 0.451 110 D N 2.015 122.565 120.400 0.250 0.000 2.454 110 D HA 0.138 4.778 4.640 0.000 0.000 0.214 110 D C 0.680 177.252 176.300 0.454 0.000 1.088 110 D CA 0.250 54.410 54.000 0.267 0.000 0.855 110 D CB 1.182 42.058 40.800 0.126 0.000 1.025 110 D HN 0.421 nan 8.370 nan 0.000 0.502 111 R N 0.890 121.605 120.500 0.358 0.000 2.584 111 R HA 0.444 4.784 4.340 0.000 0.000 0.276 111 R C -1.811 174.533 176.300 0.073 0.000 1.046 111 R CA -0.485 55.753 56.100 0.230 0.000 0.906 111 R CB 1.371 31.741 30.300 0.118 0.000 1.215 111 R HN -0.153 nan 8.270 nan 0.000 0.449 112 L N 4.397 125.562 121.223 -0.096 0.000 2.319 112 L HA 0.465 4.805 4.340 0.000 0.000 0.281 112 L C -1.132 175.754 176.870 0.027 0.000 1.005 112 L CA -0.969 53.836 54.840 -0.058 0.000 0.828 112 L CB 1.374 43.212 42.059 -0.370 0.000 1.227 112 L HN 0.570 nan 8.230 nan 0.000 0.415 113 Y N 2.979 123.363 120.300 0.141 0.000 2.594 113 Y HA 0.355 4.905 4.550 0.000 0.000 0.342 113 Y C 0.137 176.098 175.900 0.101 0.000 1.010 113 Y CA -0.587 57.617 58.100 0.174 0.000 1.270 113 Y CB 1.004 39.585 38.460 0.202 0.000 1.125 113 Y HN 0.248 nan 8.280 nan 0.000 0.513 114 V N 3.159 123.180 119.914 0.178 0.000 2.370 114 V HA 0.297 4.417 4.120 0.000 0.000 0.283 114 V C 0.143 176.227 176.094 -0.016 0.000 1.023 114 V CA -0.701 61.607 62.300 0.014 0.000 0.857 114 V CB 1.599 33.421 31.823 -0.002 0.000 0.985 114 V HN 0.636 nan 8.190 nan 0.000 0.443 115 T N 5.797 120.300 114.554 -0.084 0.000 2.781 115 T HA 0.299 4.649 4.350 0.000 0.000 0.305 115 T C -0.041 174.426 174.700 -0.388 0.000 1.001 115 T CA -0.337 61.626 62.100 -0.229 0.000 0.950 115 T CB 0.233 69.009 68.868 -0.153 0.000 0.955 115 T HN 0.513 nan 8.240 nan 0.000 0.471 116 K N 3.537 123.649 120.400 -0.480 0.000 2.227 116 K HA 0.461 4.781 4.320 0.000 0.000 0.280 116 K C -0.403 175.684 176.600 -0.855 0.000 1.041 116 K CA -0.464 55.460 56.287 -0.606 0.000 0.905 116 K CB 0.778 32.923 32.500 -0.593 0.000 1.068 116 K HN 0.550 nan 8.250 nan 0.000 0.470 117 I N 4.755 124.863 120.570 -0.770 0.000 2.312 117 I HA 0.163 4.333 4.170 0.000 0.000 0.290 117 I C -0.380 175.429 176.117 -0.513 0.000 1.008 117 I CA -0.610 60.295 61.300 -0.659 0.000 1.226 117 I CB 0.714 38.244 38.000 -0.783 0.000 1.371 117 I HN 0.500 nan 8.210 nan 0.000 0.468 118 F N 6.321 126.239 119.950 -0.053 0.000 2.659 118 F HA 0.497 5.024 4.527 0.000 0.000 0.360 118 F C 0.874 176.671 175.800 -0.005 0.000 1.218 118 F CA -0.070 57.919 58.000 -0.017 0.000 1.317 118 F CB -0.100 38.898 39.000 -0.003 0.000 1.697 118 F HN 0.540 nan 8.300 nan 0.000 0.637 119 A N 0.558 123.406 122.820 0.047 0.000 2.586 119 A HA 0.754 5.074 4.320 0.000 0.000 0.290 119 A C -0.862 176.623 177.584 -0.165 0.000 1.086 119 A CA -0.752 51.224 52.037 -0.101 0.000 0.665 119 A CB 1.098 19.920 19.000 -0.297 0.000 1.279 119 A HN 0.252 nan 8.150 nan 0.000 0.423 120 S N -0.129 115.372 115.700 -0.331 0.000 2.502 120 S HA 0.904 5.374 4.470 0.000 0.000 0.304 120 S C -1.005 173.371 174.600 -0.374 0.000 1.097 120 S CA -0.438 57.669 58.200 -0.155 0.000 1.045 120 S CB 0.679 63.856 63.200 -0.038 0.000 1.019 120 S HN 0.701 nan 8.310 nan 0.000 0.481 121 F N 1.021 120.992 119.950 0.035 0.000 2.654 121 F HA 0.709 5.236 4.527 0.000 0.000 0.334 121 F C -2.243 173.586 175.800 0.050 0.000 1.078 121 F CA -2.290 55.739 58.000 0.049 0.000 0.986 121 F CB 0.720 39.774 39.000 0.091 0.000 1.362 121 F HN 0.374 nan 8.300 nan 0.000 0.498 122 P HA 0.403 nan 4.420 nan 0.000 0.271 122 P C -0.708 176.654 177.300 0.102 0.000 1.216 122 P CA -0.156 63.030 63.100 0.143 0.000 0.776 122 P CB 0.839 32.599 31.700 0.100 0.000 0.881 123 G N 1.043 109.887 108.800 0.074 0.000 2.733 123 G HA2 0.481 4.441 3.960 0.000 0.000 0.297 123 G HA3 0.481 4.441 3.960 0.000 0.000 0.297 123 G C -0.752 174.144 174.900 -0.006 0.000 1.422 123 G CA -0.680 44.373 45.100 -0.079 0.000 0.942 123 G HN 0.470 nan 8.290 nan 0.000 0.510 124 D N -1.190 119.151 120.400 -0.099 0.000 2.520 124 D HA 0.196 4.836 4.640 0.000 0.000 0.223 124 D C 0.381 176.726 176.300 0.075 0.000 1.186 124 D CA 0.020 54.076 54.000 0.093 0.000 0.821 124 D CB 0.772 41.605 40.800 0.055 0.000 1.072 124 D HN 0.326 nan 8.370 nan 0.000 0.518 125 T N 0.038 114.430 114.554 -0.269 0.000 2.916 125 T HA 0.609 4.959 4.350 0.000 0.000 0.298 125 T C -1.089 173.330 174.700 -0.468 0.000 1.031 125 T CA -0.539 61.487 62.100 -0.124 0.000 0.993 125 T CB 1.404 70.221 68.868 -0.084 0.000 1.045 125 T HN -0.094 nan 8.240 nan 0.000 0.454 126 F N 0.947 120.952 119.950 0.092 0.000 2.593 126 F HA 0.606 5.133 4.527 0.000 0.000 0.320 126 F C -0.379 175.513 175.800 0.153 0.000 1.060 126 F CA -1.456 56.614 58.000 0.116 0.000 0.940 126 F CB 1.213 40.262 39.000 0.082 0.000 1.268 126 F HN 0.552 nan 8.300 nan 0.000 0.475 127 Y N 2.849 123.253 120.300 0.174 0.000 2.307 127 Y HA 0.520 5.070 4.550 0.000 0.000 0.324 127 Y C -2.464 173.487 175.900 0.086 0.000 1.238 127 Y CA -2.526 55.607 58.100 0.055 0.000 1.280 127 Y CB 0.941 39.341 38.460 -0.100 0.000 1.248 127 Y HN 0.304 nan 8.280 nan 0.000 0.508 128 P HA 0.180 nan 4.420 nan 0.000 0.272 128 P C -2.692 174.505 177.300 -0.171 0.000 1.240 128 P CA -1.008 61.911 63.100 -0.302 0.000 0.791 128 P CB 0.096 31.583 31.700 -0.354 0.000 0.978 129 P HA 0.094 nan 4.420 nan 0.000 0.266 129 P C -0.465 176.832 177.300 -0.004 0.000 1.195 129 P CA 0.688 63.790 63.100 0.004 0.000 0.768 129 P CB 0.156 31.864 31.700 0.014 0.000 0.838 130 I N 1.683 122.250 120.570 -0.005 0.000 2.347 130 I HA 0.094 4.264 4.170 0.000 0.000 0.283 130 I C 0.664 176.828 176.117 0.077 0.000 1.058 130 I CA -0.485 60.775 61.300 -0.066 0.000 1.202 130 I CB 0.676 38.473 38.000 -0.338 0.000 1.386 130 I HN 0.280 nan 8.210 nan 0.000 0.475 131 S N 4.003 119.830 115.700 0.211 0.000 2.555 131 S HA -0.057 4.413 4.470 0.000 0.000 0.293 131 S C 0.954 175.689 174.600 0.225 0.000 1.248 131 S CA -0.416 57.900 58.200 0.193 0.000 1.096 131 S CB 0.029 63.331 63.200 0.169 0.000 0.881 131 S HN 0.661 nan 8.310 nan 0.000 0.498 132 D N 3.050 123.546 120.400 0.160 0.000 2.332 132 D HA 0.080 4.720 4.640 0.000 0.000 0.244 132 D C 0.191 176.565 176.300 0.124 0.000 1.136 132 D CA 0.094 54.197 54.000 0.172 0.000 0.884 132 D CB 0.159 41.045 40.800 0.144 0.000 0.906 132 D HN 0.456 nan 8.370 nan 0.000 0.520 133 D N -0.354 120.102 120.400 0.093 0.000 2.479 133 D HA -0.006 4.634 4.640 0.000 0.000 0.221 133 D C 1.300 177.594 176.300 -0.011 0.000 1.104 133 D CA 0.184 54.207 54.000 0.039 0.000 0.849 133 D CB 0.287 41.102 40.800 0.025 0.000 1.072 133 D HN 0.419 nan 8.370 nan 0.000 0.502 134 E N -1.159 119.027 120.200 -0.023 0.000 2.372 134 E HA 0.072 4.422 4.350 0.000 0.000 0.201 134 E C -0.388 175.956 176.600 -0.428 0.000 0.938 134 E CA 0.012 56.261 56.400 -0.251 0.000 0.944 134 E CB 0.714 30.254 29.700 -0.266 0.000 0.937 134 E HN 0.025 nan 8.360 nan 0.000 0.495 135 W N 0.986 122.321 121.300 0.058 0.000 2.761 135 W HA 0.439 5.099 4.660 0.000 0.000 0.340 135 W C -0.453 176.182 176.519 0.194 0.000 1.072 135 W CA -0.797 56.618 57.345 0.116 0.000 1.215 135 W CB 1.517 31.024 29.460 0.077 0.000 1.420 135 W HN -0.152 nan 8.180 nan 0.000 0.519 136 E N 2.229 122.739 120.200 0.516 0.000 2.317 136 E HA 0.479 4.829 4.350 0.000 0.000 0.270 136 E C -1.265 175.482 176.600 0.245 0.000 0.885 136 E CA -0.795 55.800 56.400 0.324 0.000 0.760 136 E CB 1.728 31.533 29.700 0.175 0.000 1.227 136 E HN 0.468 nan 8.360 nan 0.000 0.434 137 I N 4.563 125.160 120.570 0.045 0.000 2.379 137 I HA 0.044 4.214 4.170 0.000 0.000 0.290 137 I C 1.152 177.231 176.117 -0.064 0.000 1.063 137 I CA -0.154 61.029 61.300 -0.195 0.000 1.351 137 I CB 1.091 38.956 38.000 -0.225 0.000 1.410 137 I HN 0.490 nan 8.210 nan 0.000 0.505 138 V N 1.705 121.583 119.914 -0.059 0.000 3.643 138 V HA 0.287 4.407 4.120 0.000 0.000 0.280 138 V C 0.506 176.595 176.094 -0.008 0.000 1.351 138 V CA 0.075 62.370 62.300 -0.010 0.000 1.073 138 V CB 0.464 32.296 31.823 0.015 0.000 0.863 138 V HN 0.641 nan 8.190 nan 0.000 0.436 139 S N -0.613 115.071 115.700 -0.027 0.000 2.543 139 S HA 0.684 5.154 4.470 0.000 0.000 0.273 139 S C -2.013 172.623 174.600 0.059 0.000 1.152 139 S CA -0.473 57.741 58.200 0.023 0.000 0.910 139 S CB 2.077 65.292 63.200 0.024 0.000 1.105 139 S HN 0.484 nan 8.310 nan 0.000 0.465 140 Y N 2.384 122.665 120.300 -0.032 0.000 2.396 140 Y HA 0.563 5.113 4.550 0.000 0.000 0.332 140 Y C -0.915 174.995 175.900 0.016 0.000 1.034 140 Y CA -0.228 57.857 58.100 -0.024 0.000 1.057 140 Y CB 2.106 40.540 38.460 -0.042 0.000 1.220 140 Y HN 0.591 nan 8.280 nan 0.000 0.440 141 T N 8.504 122.944 114.554 -0.189 0.000 2.930 141 T HA 0.319 4.669 4.350 0.000 0.000 0.313 141 T C -2.972 171.632 174.700 -0.159 0.000 1.019 141 T CA -1.384 60.698 62.100 -0.029 0.000 1.004 141 T CB 1.362 70.273 68.868 0.072 0.000 0.987 141 T HN 0.332 nan 8.240 nan 0.000 0.456 142 P HA 0.272 nan 4.420 nan 0.000 0.268 142 P C 0.352 177.547 177.300 -0.175 0.000 1.204 142 P CA -0.018 63.020 63.100 -0.104 0.000 0.768 142 P CB 0.696 32.422 31.700 0.043 0.000 0.842 143 G N 1.501 110.013 108.800 -0.480 0.000 2.522 143 G HA2 0.541 4.501 3.960 0.000 0.000 0.304 143 G HA3 0.541 4.501 3.960 0.000 0.000 0.304 143 G C -0.292 174.343 174.900 -0.442 0.000 1.210 143 G CA -0.829 43.954 45.100 -0.529 0.000 0.960 143 G HN 0.534 nan 8.290 nan 0.000 0.497 144 G N -0.276 108.453 108.800 -0.118 0.000 2.329 144 G HA2 0.455 4.415 3.960 0.000 0.000 0.309 144 G HA3 0.455 4.415 3.960 0.000 0.000 0.309 144 G C -0.035 174.924 174.900 0.098 0.000 1.110 144 G CA -0.540 44.553 45.100 -0.012 0.000 0.923 144 G HN 0.586 nan 8.290 nan 0.000 0.430 145 K N 2.463 122.891 120.400 0.046 0.000 2.322 145 K HA 0.354 4.674 4.320 0.000 0.000 0.283 145 K C -0.518 176.113 176.600 0.051 0.000 1.042 145 K CA -0.247 56.097 56.287 0.095 0.000 0.958 145 K CB 0.606 33.141 32.500 0.058 0.000 0.984 145 K HN 0.713 nan 8.250 nan 0.000 0.473 146 D N 1.579 122.005 120.400 0.043 0.000 2.838 146 D HA -0.052 4.588 4.640 0.000 0.000 0.334 146 D C 0.580 176.881 176.300 0.001 0.000 1.315 146 D CA -0.628 53.384 54.000 0.020 0.000 0.917 146 D CB 0.145 40.964 40.800 0.032 0.000 1.435 146 D HN 0.484 nan 8.370 nan 0.000 0.517 147 E N 0.519 120.720 120.200 0.002 0.000 2.267 147 E HA -0.226 4.124 4.350 0.000 0.000 0.197 147 E C 0.721 177.323 176.600 0.003 0.000 0.998 147 E CA 1.287 57.685 56.400 -0.003 0.000 0.830 147 E CB -0.184 29.519 29.700 0.004 0.000 0.751 147 E HN 0.561 nan 8.360 nan 0.000 0.491 148 K N -0.045 120.360 120.400 0.009 0.000 2.334 148 K HA 0.157 4.477 4.320 0.000 0.000 0.195 148 K C 0.268 176.859 176.600 -0.016 0.000 1.045 148 K CA 0.109 56.401 56.287 0.008 0.000 1.004 148 K CB 0.414 32.922 32.500 0.013 0.000 0.837 148 K HN 0.035 nan 8.250 nan 0.000 0.510 149 N N 1.740 120.437 118.700 -0.005 0.000 2.626 149 N HA 0.161 4.901 4.740 0.000 0.000 0.249 149 N C -2.553 172.951 175.510 -0.011 0.000 1.021 149 N CA -1.212 51.835 53.050 -0.004 0.000 0.886 149 N CB 1.833 40.337 38.487 0.027 0.000 1.149 149 N HN -0.169 nan 8.380 nan 0.000 0.517 150 P HA 0.054 nan 4.420 nan 0.000 0.245 150 P C -0.824 176.082 177.300 -0.657 0.000 1.212 150 P CA 0.906 63.728 63.100 -0.463 0.000 0.774 150 P CB 0.029 31.163 31.700 -0.942 0.000 0.999 151 Y N -1.178 119.181 120.300 0.099 0.000 2.524 151 Y HA 0.287 4.837 4.550 0.000 0.000 0.347 151 Y C 0.799 176.817 175.900 0.197 0.000 1.005 151 Y CA -1.355 56.818 58.100 0.121 0.000 1.025 151 Y CB 1.246 39.774 38.460 0.114 0.000 1.275 151 Y HN -0.315 nan 8.280 nan 0.000 0.460 152 E N 3.555 123.949 120.200 0.323 0.000 2.383 152 E HA 0.148 4.498 4.350 0.000 0.000 0.264 152 E C -0.479 176.318 176.600 0.330 0.000 1.050 152 E CA 0.163 56.715 56.400 0.254 0.000 0.896 152 E CB 0.569 30.403 29.700 0.223 0.000 0.982 152 E HN 0.768 nan 8.360 nan 0.000 0.424 153 H N -1.842 117.261 119.070 0.055 0.000 2.948 153 H HA 0.772 5.328 4.556 0.000 0.000 0.315 153 H C -1.592 173.542 175.328 -0.324 0.000 1.360 153 H CA -1.181 54.683 56.048 -0.306 0.000 1.125 153 H CB 1.236 30.701 29.762 -0.494 0.000 1.844 153 H HN 0.478 nan 8.280 nan 0.000 0.529 154 A N 0.833 123.306 122.820 -0.578 0.000 2.549 154 A HA 0.581 4.901 4.320 0.000 0.000 0.297 154 A C -1.988 175.095 177.584 -0.834 0.000 1.061 154 A CA -0.776 50.848 52.037 -0.689 0.000 0.690 154 A CB 1.313 19.974 19.000 -0.565 0.000 1.287 154 A HN 0.426 nan 8.150 nan 0.000 0.402 155 F N 2.004 121.670 119.950 -0.474 0.000 2.361 155 F HA 0.550 5.077 4.527 0.000 0.000 0.364 155 F C 0.149 175.724 175.800 -0.374 0.000 1.120 155 F CA -0.172 57.558 58.000 -0.449 0.000 1.102 155 F CB 1.133 39.744 39.000 -0.649 0.000 1.183 155 F HN 0.312 nan 8.300 nan 0.000 0.476 156 I N 4.733 125.228 120.570 -0.124 0.000 2.493 156 I HA 0.471 4.641 4.170 0.000 0.000 0.298 156 I C -0.444 175.641 176.117 -0.052 0.000 0.998 156 I CA -0.797 60.418 61.300 -0.142 0.000 1.137 156 I CB 2.203 40.120 38.000 -0.138 0.000 1.310 156 I HN 0.427 nan 8.210 nan 0.000 0.445 157 I N 5.386 125.869 120.570 -0.145 0.000 2.436 157 I HA 0.373 4.543 4.170 0.000 0.000 0.289 157 I C -1.150 174.849 176.117 -0.197 0.000 1.010 157 I CA -0.581 60.624 61.300 -0.158 0.000 1.098 157 I CB 1.612 39.499 38.000 -0.188 0.000 1.266 157 I HN 0.416 nan 8.210 nan 0.000 0.434 158 Y N 4.045 124.296 120.300 -0.083 0.000 2.509 158 Y HA 0.558 5.108 4.550 0.000 0.000 0.341 158 Y C -0.022 175.990 175.900 0.187 0.000 1.038 158 Y CA -0.564 57.563 58.100 0.044 0.000 1.089 158 Y CB 1.944 40.368 38.460 -0.061 0.000 1.241 158 Y HN 0.469 nan 8.280 nan 0.000 0.468 159 E N 1.046 121.569 120.200 0.538 0.000 2.408 159 E HA 0.449 4.799 4.350 0.000 0.000 0.275 159 E C -0.916 175.934 176.600 0.416 0.000 0.935 159 E CA -1.175 55.525 56.400 0.499 0.000 0.775 159 E CB 2.256 32.085 29.700 0.216 0.000 1.277 159 E HN 0.548 nan 8.360 nan 0.000 0.455 160 R N 0.000 120.496 120.500 -0.006 0.000 2.786 160 R HA 0.000 4.340 4.340 0.000 0.000 0.208 160 R CA 0.000 55.858 56.100 -0.404 0.000 0.921 160 R CB 0.000 29.973 30.300 -0.545 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535