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 2puu_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELA KTIWEVPERY QNLSPVXXXX XXSVCAAFDT KTGHRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCAKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGXXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLAQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.352 176.300 0.087 0.000 0.893 5 R CA 0.000 56.165 56.100 0.108 0.000 0.921 5 R CB 0.000 30.385 30.300 0.142 0.000 0.687 6 P HA 0.289 nan 4.420 nan 0.000 0.339 6 P C -0.920 176.400 177.300 0.034 0.000 1.376 6 P CA -0.251 62.824 63.100 -0.042 0.000 0.797 6 P CB 0.374 31.922 31.700 -0.254 0.000 1.872 7 T N -0.849 113.670 114.554 -0.059 0.000 3.335 7 T HA 0.511 4.856 4.350 -0.009 0.000 0.321 7 T C -0.948 173.794 174.700 0.070 0.000 0.960 7 T CA -0.699 61.464 62.100 0.106 0.000 1.034 7 T CB -0.538 68.373 68.868 0.073 0.000 1.040 7 T HN 0.047 nan 8.240 nan 0.000 0.454 8 F N 3.518 123.492 119.950 0.041 0.000 2.291 8 F HA 0.733 5.255 4.527 -0.009 0.000 0.305 8 F C 0.123 176.015 175.800 0.153 0.000 1.171 8 F CA -0.714 57.299 58.000 0.022 0.000 1.090 8 F CB 0.493 39.456 39.000 -0.062 0.000 1.436 8 F HN 0.668 nan 8.300 nan 0.000 0.509 9 Y N -1.898 118.536 120.300 0.223 0.000 2.436 9 Y HA 0.557 5.102 4.550 -0.008 0.000 0.327 9 Y C -0.635 175.360 175.900 0.159 0.000 1.138 9 Y CA -1.681 56.505 58.100 0.143 0.000 1.042 9 Y CB 0.698 39.209 38.460 0.084 0.000 1.302 9 Y HN 0.458 nan 8.280 nan 0.000 0.439 10 R N 2.398 122.994 120.500 0.160 0.000 2.726 10 R HA 0.466 4.801 4.340 -0.009 0.000 0.272 10 R C -0.878 175.520 176.300 0.164 0.000 1.097 10 R CA -0.298 55.874 56.100 0.120 0.000 1.198 10 R CB 1.005 31.377 30.300 0.121 0.000 1.114 10 R HN 0.943 nan 8.270 nan 0.000 0.550 11 Q N 0.191 120.093 119.800 0.169 0.000 2.805 11 Q HA 0.041 4.375 4.340 -0.009 0.000 0.257 11 Q C -2.052 174.083 176.000 0.224 0.000 0.977 11 Q CA -0.377 55.540 55.803 0.189 0.000 0.901 11 Q CB 1.562 30.411 28.738 0.185 0.000 1.778 11 Q HN 0.634 nan 8.270 nan 0.000 0.441 12 E N 4.250 124.562 120.200 0.186 0.000 2.182 12 E HA 0.340 4.685 4.350 -0.009 0.000 0.258 12 E C -1.313 175.398 176.600 0.185 0.000 0.879 12 E CA -0.580 55.943 56.400 0.205 0.000 0.754 12 E CB 0.953 30.736 29.700 0.139 0.000 1.162 12 E HN 0.416 nan 8.360 nan 0.000 0.419 13 L N 3.149 124.530 121.223 0.262 0.000 2.287 13 L HA 0.411 4.746 4.340 -0.009 0.000 0.287 13 L C 0.409 177.390 176.870 0.186 0.000 1.022 13 L CA -0.256 54.683 54.840 0.164 0.000 0.814 13 L CB 0.671 42.760 42.059 0.049 0.000 1.217 13 L HN 0.816 nan 8.230 nan 0.000 0.420 14 A N 4.257 127.147 122.820 0.116 0.000 2.154 14 A HA -0.281 4.034 4.320 -0.009 0.000 0.274 14 A C 1.253 178.901 177.584 0.107 0.000 1.373 14 A CA 1.456 53.552 52.037 0.099 0.000 0.751 14 A CB -1.510 17.546 19.000 0.094 0.000 1.149 14 A HN 0.991 nan 8.150 nan 0.000 0.337 15 K N -2.798 117.659 120.400 0.095 0.000 3.658 15 K HA -0.212 4.103 4.320 -0.009 0.000 0.372 15 K C 0.519 177.172 176.600 0.088 0.000 0.598 15 K CA 2.139 58.472 56.287 0.077 0.000 1.635 15 K CB -1.971 30.560 32.500 0.053 0.000 1.178 15 K HN 0.900 nan 8.250 nan 0.000 0.470 16 T N 1.715 116.346 114.554 0.128 0.000 2.870 16 T HA 0.360 4.705 4.350 -0.009 0.000 0.300 16 T C 0.378 175.184 174.700 0.177 0.000 0.989 16 T CA -0.154 62.009 62.100 0.105 0.000 1.139 16 T CB 0.853 69.807 68.868 0.143 0.000 0.920 16 T HN 0.184 nan 8.240 nan 0.000 0.537 17 I N 2.592 123.190 120.570 0.047 0.000 2.499 17 I HA 0.444 4.609 4.170 -0.009 0.000 0.296 17 I C -1.136 175.013 176.117 0.053 0.000 0.992 17 I CA -0.768 60.602 61.300 0.117 0.000 1.297 17 I CB 0.864 38.902 38.000 0.062 0.000 1.410 17 I HN 0.654 nan 8.210 nan 0.000 0.507 18 W N 5.782 127.147 121.300 0.108 0.000 2.715 18 W HA 0.398 5.053 4.660 -0.009 0.000 0.331 18 W C -0.714 175.817 176.519 0.021 0.000 1.031 18 W CA -0.467 56.964 57.345 0.143 0.000 1.237 18 W CB 1.315 30.835 29.460 0.099 0.000 1.378 18 W HN 0.320 nan 8.180 nan 0.000 0.454 19 E N 3.362 123.673 120.200 0.185 0.000 2.346 19 E HA 0.456 4.801 4.350 -0.009 0.000 0.239 19 E C -1.020 175.626 176.600 0.078 0.000 0.943 19 E CA -0.452 55.988 56.400 0.067 0.000 0.751 19 E CB 0.697 30.428 29.700 0.051 0.000 1.241 19 E HN 0.317 nan 8.360 nan 0.000 0.423 20 V N 1.009 120.881 119.914 -0.070 0.000 2.960 20 V HA 0.773 4.887 4.120 -0.009 0.000 0.315 20 V C -2.693 173.066 176.094 -0.558 0.000 1.087 20 V CA -2.987 59.101 62.300 -0.353 0.000 0.982 20 V CB 1.639 33.321 31.823 -0.235 0.000 1.039 20 V HN 0.396 nan 8.190 nan 0.000 0.437 21 P HA 0.257 nan 4.420 nan 0.000 0.271 21 P C 0.398 177.660 177.300 -0.064 0.000 1.218 21 P CA -0.024 62.673 63.100 -0.671 0.000 0.780 21 P CB 0.432 31.650 31.700 -0.802 0.000 0.901 22 E N 1.740 121.982 120.200 0.071 0.000 2.333 22 E HA -0.271 4.074 4.350 -0.009 0.000 0.200 22 E C 1.781 178.359 176.600 -0.036 0.000 1.010 22 E CA 0.674 57.143 56.400 0.114 0.000 0.841 22 E CB -0.302 29.374 29.700 -0.040 0.000 0.757 22 E HN 0.416 nan 8.360 nan 0.000 0.508 23 R N 0.703 121.079 120.500 -0.206 0.000 2.159 23 R HA -0.134 4.201 4.340 -0.009 0.000 0.237 23 R C -0.105 175.885 176.300 -0.517 0.000 1.131 23 R CA 0.974 56.820 56.100 -0.423 0.000 0.982 23 R CB 0.027 29.926 30.300 -0.668 0.000 0.868 23 R HN 0.125 nan 8.270 nan 0.000 0.453 24 Y N 0.964 121.255 120.300 -0.016 0.000 2.331 24 Y HA 0.352 4.897 4.550 -0.008 0.000 0.338 24 Y C 0.085 176.080 175.900 0.159 0.000 0.992 24 Y CA -0.917 57.207 58.100 0.040 0.000 1.121 24 Y CB 1.566 40.022 38.460 -0.006 0.000 1.184 24 Y HN -0.014 nan 8.280 nan 0.000 0.469 25 Q N 1.115 121.087 119.800 0.287 0.000 2.552 25 Q HA 0.349 4.684 4.340 -0.009 0.000 0.289 25 Q C -0.362 175.764 176.000 0.210 0.000 1.097 25 Q CA -1.033 54.910 55.803 0.234 0.000 0.812 25 Q CB 1.528 30.358 28.738 0.154 0.000 1.460 25 Q HN 0.749 nan 8.270 nan 0.000 0.452 26 N N -0.076 118.700 118.700 0.128 0.000 2.727 26 N HA -0.195 4.540 4.740 -0.009 0.000 0.249 26 N C -0.764 174.776 175.510 0.051 0.000 1.048 26 N CA 0.336 53.433 53.050 0.077 0.000 0.714 26 N CB -1.464 37.066 38.487 0.073 0.000 0.959 26 N HN 0.374 nan 8.380 nan 0.000 0.544 27 L N 0.424 121.659 121.223 0.021 0.000 2.584 27 L HA 0.080 4.415 4.340 -0.009 0.000 0.272 27 L C 0.827 177.622 176.870 -0.125 0.000 1.195 27 L CA 0.962 55.735 54.840 -0.111 0.000 0.920 27 L CB 0.622 42.526 42.059 -0.258 0.000 1.173 27 L HN 0.245 nan 8.230 nan 0.000 0.489 28 S N 5.604 121.232 115.700 -0.120 0.000 2.756 28 S HA 0.594 5.059 4.470 -0.009 0.000 0.303 28 S C -2.517 172.030 174.600 -0.089 0.000 1.135 28 S CA -1.447 56.706 58.200 -0.079 0.000 1.066 28 S CB 1.081 64.267 63.200 -0.023 0.000 1.008 28 S HN 0.285 nan 8.310 nan 0.000 0.482 29 P HA 0.113 nan 4.420 nan 0.000 0.267 29 P C -0.557 176.747 177.300 0.007 0.000 1.195 29 P CA -0.095 62.983 63.100 -0.036 0.000 0.773 29 P CB 0.475 32.176 31.700 0.003 0.000 0.837 38 V N 1.037 121.085 119.914 0.223 0.000 2.732 38 V HA 0.770 4.884 4.120 -0.009 0.000 0.310 38 V C 0.121 176.329 176.094 0.190 0.000 1.053 38 V CA -0.667 61.784 62.300 0.251 0.000 0.957 38 V CB 1.609 33.511 31.823 0.131 0.000 1.018 38 V HN 1.164 nan 8.190 nan 0.000 0.452 39 C N 2.283 121.632 119.300 0.081 0.000 2.547 39 C HA 0.814 5.269 4.460 -0.009 0.000 0.313 39 C C 0.524 175.455 174.990 -0.099 0.000 1.191 39 C CA -0.675 58.238 59.018 -0.175 0.000 1.474 39 C CB 1.095 28.380 27.740 -0.758 0.000 2.081 39 C HN 1.077 nan 8.230 nan 0.000 0.476 40 A N 2.685 125.466 122.820 -0.066 0.000 2.363 40 A HA 0.834 5.149 4.320 -0.009 0.000 0.270 40 A C -0.005 177.581 177.584 0.004 0.000 1.121 40 A CA 0.227 52.263 52.037 -0.002 0.000 0.800 40 A CB 0.422 19.437 19.000 0.025 0.000 1.052 40 A HN 1.548 nan 8.150 nan 0.000 0.493 41 A N 1.286 124.147 122.820 0.068 0.000 2.593 41 A HA 0.735 5.049 4.320 -0.009 0.000 0.290 41 A C -1.345 176.372 177.584 0.222 0.000 1.126 41 A CA -0.474 51.645 52.037 0.137 0.000 0.695 41 A CB 0.865 19.950 19.000 0.141 0.000 1.290 41 A HN 1.286 nan 8.150 nan 0.000 0.414 42 F N 1.208 121.231 119.950 0.121 0.000 2.427 42 F HA 0.510 5.032 4.527 -0.009 0.000 0.346 42 F C -0.311 175.550 175.800 0.101 0.000 1.120 42 F CA -0.620 57.440 58.000 0.099 0.000 1.033 42 F CB 1.367 40.396 39.000 0.048 0.000 1.126 42 F HN 0.516 nan 8.300 nan 0.000 0.462 43 D N 4.325 124.334 120.400 -0.652 0.000 2.411 43 D HA 0.134 4.768 4.640 -0.009 0.000 0.225 43 D C 0.842 176.747 176.300 -0.657 0.000 1.156 43 D CA 0.106 53.811 54.000 -0.492 0.000 0.874 43 D CB 1.319 41.961 40.800 -0.263 0.000 1.034 43 D HN 0.648 nan 8.370 nan 0.000 0.502 44 T N 2.819 117.160 114.554 -0.355 0.000 3.007 44 T HA -0.118 4.227 4.350 -0.009 0.000 0.270 44 T C 1.643 176.232 174.700 -0.184 0.000 1.107 44 T CA 0.903 62.926 62.100 -0.129 0.000 1.118 44 T CB 0.212 69.056 68.868 -0.039 0.000 0.889 44 T HN 0.351 nan 8.240 nan 0.000 0.506 45 K N 0.626 120.862 120.400 -0.273 0.000 2.243 45 K HA -0.020 4.295 4.320 -0.009 0.000 0.201 45 K C 2.178 178.647 176.600 -0.218 0.000 1.051 45 K CA 1.233 57.392 56.287 -0.213 0.000 0.970 45 K CB 0.258 32.628 32.500 -0.216 0.000 0.755 45 K HN 0.425 nan 8.250 nan 0.000 0.465 46 T N -4.870 109.497 114.554 -0.311 0.000 2.975 46 T HA 0.202 4.547 4.350 -0.009 0.000 0.257 46 T C 1.053 175.382 174.700 -0.618 0.000 1.003 46 T CA 0.360 62.191 62.100 -0.448 0.000 0.932 46 T CB 0.845 69.425 68.868 -0.480 0.000 1.087 46 T HN 0.193 nan 8.240 nan 0.000 0.512 47 G N 1.404 109.920 108.800 -0.472 0.000 2.198 47 G HA2 -0.218 3.737 3.960 -0.009 0.000 0.260 47 G HA3 -0.218 3.737 3.960 -0.009 0.000 0.260 47 G C -0.233 174.492 174.900 -0.292 0.000 1.025 47 G CA 0.351 45.272 45.100 -0.299 0.000 0.769 47 G HN 0.842 nan 8.290 nan 0.000 0.507 48 H N -0.928 117.888 119.070 -0.423 0.000 2.569 48 H HA 0.570 5.121 4.556 -0.009 0.000 0.357 48 H C 0.549 175.708 175.328 -0.281 0.000 1.153 48 H CA -1.204 54.723 56.048 -0.202 0.000 1.193 48 H CB 1.122 30.855 29.762 -0.047 0.000 1.602 48 H HN 0.161 nan 8.280 nan 0.000 0.523 49 R N 1.653 122.206 120.500 0.088 0.000 2.438 49 R HA 0.259 4.594 4.340 -0.009 0.000 0.287 49 R C -0.322 176.038 176.300 0.099 0.000 1.077 49 R CA -0.417 55.743 56.100 0.100 0.000 1.034 49 R CB 0.889 31.288 30.300 0.166 0.000 0.993 49 R HN 0.377 nan 8.270 nan 0.000 0.459 50 V N -1.052 118.917 119.914 0.091 0.000 3.158 50 V HA 0.929 5.044 4.120 -0.009 0.000 0.315 50 V C -0.623 175.504 176.094 0.056 0.000 1.148 50 V CA -1.178 61.170 62.300 0.079 0.000 1.042 50 V CB 1.981 33.866 31.823 0.103 0.000 1.101 50 V HN 0.785 nan 8.190 nan 0.000 0.448 51 A N 0.898 123.731 122.820 0.022 0.000 2.330 51 A HA 0.835 5.150 4.320 -0.009 0.000 0.313 51 A C -0.892 176.691 177.584 -0.001 0.000 1.124 51 A CA -0.605 51.441 52.037 0.014 0.000 0.774 51 A CB 1.509 20.513 19.000 0.006 0.000 1.198 51 A HN 1.280 nan 8.150 nan 0.000 0.465 52 V N 3.191 123.128 119.914 0.038 0.000 2.378 52 V HA 0.397 4.512 4.120 -0.009 0.000 0.288 52 V C 0.062 176.313 176.094 0.262 0.000 1.016 52 V CA -0.577 61.794 62.300 0.119 0.000 0.840 52 V CB 1.489 33.421 31.823 0.182 0.000 0.994 52 V HN 0.872 nan 8.190 nan 0.000 0.431 53 K N 4.776 125.252 120.400 0.126 0.000 2.265 53 K HA 0.441 4.756 4.320 -0.009 0.000 0.267 53 K C -0.377 176.154 176.600 -0.114 0.000 0.994 53 K CA -0.674 55.647 56.287 0.057 0.000 0.860 53 K CB 1.067 33.529 32.500 -0.064 0.000 1.099 53 K HN 0.632 nan 8.250 nan 0.000 0.448 54 K N 6.706 126.943 120.400 -0.271 0.000 2.264 54 K HA 0.201 4.515 4.320 -0.009 0.000 0.277 54 K C -0.390 175.868 176.600 -0.570 0.000 1.067 54 K CA -0.533 55.281 56.287 -0.788 0.000 0.900 54 K CB 0.573 32.282 32.500 -1.319 0.000 1.124 54 K HN 0.630 nan 8.250 nan 0.000 0.469 55 L N 4.028 124.923 121.223 -0.545 0.000 2.534 55 L HA -0.055 4.280 4.340 -0.009 0.000 0.271 55 L C 1.609 178.219 176.870 -0.433 0.000 1.178 55 L CA -0.061 54.523 54.840 -0.426 0.000 0.907 55 L CB 0.836 42.642 42.059 -0.422 0.000 1.164 55 L HN 0.894 nan 8.230 nan 0.000 0.482 56 S N 3.527 119.026 115.700 -0.335 0.000 2.572 56 S HA -0.166 4.299 4.470 -0.009 0.000 0.241 56 S C 0.934 175.378 174.600 -0.261 0.000 1.130 56 S CA 1.381 59.417 58.200 -0.272 0.000 1.516 56 S CB 0.037 63.119 63.200 -0.197 0.000 1.155 56 S HN 0.641 nan 8.310 nan 0.000 0.401 57 R N 1.476 121.870 120.500 -0.176 0.000 2.860 57 R HA 0.264 4.599 4.340 -0.009 0.000 0.282 57 R C -2.078 174.142 176.300 -0.132 0.000 1.408 57 R CA -1.441 54.586 56.100 -0.121 0.000 1.636 57 R CB 1.040 31.342 30.300 0.004 0.000 1.187 57 R HN 0.436 nan 8.270 nan 0.000 0.611 58 P HA -0.176 nan 4.420 nan 0.000 0.217 58 P C 0.048 176.841 177.300 -0.845 0.000 1.148 58 P CA 1.480 64.094 63.100 -0.811 0.000 0.828 58 P CB 0.170 31.077 31.700 -1.322 0.000 0.783 59 F N -1.102 118.803 119.950 -0.075 0.000 2.835 59 F HA 0.367 4.889 4.527 -0.009 0.000 0.342 59 F C 2.204 177.958 175.800 -0.078 0.000 1.202 59 F CA -0.768 57.193 58.000 -0.065 0.000 1.240 59 F CB -0.660 38.272 39.000 -0.115 0.000 1.005 59 F HN -0.131 nan 8.300 nan 0.000 0.507 60 Q N 1.045 120.824 119.800 -0.035 0.000 2.123 60 Q HA -0.024 4.310 4.340 -0.009 0.000 0.199 60 Q C 0.443 176.346 176.000 -0.162 0.000 0.966 60 Q CA 1.321 57.045 55.803 -0.131 0.000 0.845 60 Q CB 0.414 28.999 28.738 -0.255 0.000 0.907 60 Q HN 0.451 nan 8.270 nan 0.000 0.439 61 S N -2.114 113.462 115.700 -0.205 0.000 2.697 61 S HA 0.359 4.824 4.470 -0.009 0.000 0.289 61 S C 0.718 175.322 174.600 0.007 0.000 1.149 61 S CA -0.825 57.301 58.200 -0.124 0.000 0.850 61 S CB 0.331 63.396 63.200 -0.225 0.000 1.151 61 S HN 0.241 nan 8.310 nan 0.000 0.491 62 I N 0.795 121.397 120.570 0.053 0.000 2.361 62 I HA -0.138 4.026 4.170 -0.009 0.000 0.251 62 I C 1.633 177.779 176.117 0.049 0.000 1.133 62 I CA 0.902 62.283 61.300 0.135 0.000 1.413 62 I CB -0.312 37.791 38.000 0.173 0.000 1.073 62 I HN 0.573 nan 8.210 nan 0.000 0.424 63 I N 0.541 121.132 120.570 0.035 0.000 2.142 63 I HA -0.298 3.866 4.170 -0.009 0.000 0.240 63 I C 2.526 178.686 176.117 0.071 0.000 1.078 63 I CA 1.965 63.288 61.300 0.038 0.000 1.343 63 I CB -1.575 36.478 38.000 0.088 0.000 1.046 63 I HN 0.356 nan 8.210 nan 0.000 0.405 64 H N 0.333 119.352 119.070 -0.085 0.000 2.421 64 H HA -0.079 4.472 4.556 -0.009 0.000 0.298 64 H C 2.199 177.448 175.328 -0.131 0.000 1.087 64 H CA 0.973 56.945 56.048 -0.126 0.000 1.330 64 H CB 0.273 29.947 29.762 -0.146 0.000 1.388 64 H HN 0.345 nan 8.280 nan 0.000 0.526 65 A N 1.332 124.209 122.820 0.095 0.000 1.898 65 A HA -0.174 4.141 4.320 -0.009 0.000 0.216 65 A C 2.239 179.785 177.584 -0.064 0.000 1.181 65 A CA 1.505 53.654 52.037 0.188 0.000 0.620 65 A CB -0.295 18.922 19.000 0.360 0.000 0.819 65 A HN 0.257 nan 8.150 nan 0.000 0.442 66 K N -0.680 119.450 120.400 -0.450 0.000 2.116 66 K HA -0.068 4.247 4.320 -0.009 0.000 0.203 66 K C 2.312 178.728 176.600 -0.308 0.000 1.052 66 K CA 1.072 56.843 56.287 -0.860 0.000 0.952 66 K CB -0.126 31.775 32.500 -0.999 0.000 0.729 66 K HN 0.435 nan 8.250 nan 0.000 0.446 67 R N -0.118 120.273 120.500 -0.181 0.000 2.115 67 R HA -0.076 4.259 4.340 -0.009 0.000 0.230 67 R C 1.654 177.887 176.300 -0.110 0.000 1.111 67 R CA 1.732 57.761 56.100 -0.118 0.000 0.976 67 R CB -0.110 30.112 30.300 -0.130 0.000 0.870 67 R HN 0.085 nan 8.270 nan 0.000 0.445 68 T N -0.297 114.196 114.554 -0.102 0.000 2.851 68 T HA -0.134 4.211 4.350 -0.009 0.000 0.262 68 T C 1.252 175.965 174.700 0.022 0.000 1.043 68 T CA 1.232 63.276 62.100 -0.093 0.000 1.140 68 T CB -0.318 68.448 68.868 -0.170 0.000 0.872 68 T HN 0.391 nan 8.240 nan 0.000 0.446 69 Y N 1.938 122.200 120.300 -0.063 0.000 2.200 69 Y HA -0.086 4.459 4.550 -0.009 0.000 0.290 69 Y C 2.713 178.527 175.900 -0.144 0.000 1.137 69 Y CA 1.425 59.486 58.100 -0.064 0.000 1.163 69 Y CB -0.031 38.382 38.460 -0.079 0.000 0.988 69 Y HN -0.038 nan 8.280 nan 0.000 0.518 70 R N 0.670 121.101 120.500 -0.115 0.000 2.083 70 R HA -0.246 4.089 4.340 -0.009 0.000 0.237 70 R C 2.299 178.576 176.300 -0.038 0.000 1.137 70 R CA 2.118 58.226 56.100 0.014 0.000 0.951 70 R CB -0.440 29.974 30.300 0.190 0.000 0.851 70 R HN 0.542 nan 8.270 nan 0.000 0.434 71 E N 0.338 120.494 120.200 -0.073 0.000 2.106 71 E HA -0.175 4.170 4.350 -0.009 0.000 0.192 71 E C 2.145 178.687 176.600 -0.096 0.000 0.984 71 E CA 0.806 57.153 56.400 -0.090 0.000 0.806 71 E CB -0.050 29.583 29.700 -0.112 0.000 0.750 71 E HN 0.399 nan 8.360 nan 0.000 0.458 72 L N 0.506 121.664 121.223 -0.108 0.000 2.017 72 L HA -0.174 4.161 4.340 -0.009 0.000 0.208 72 L C 2.673 179.496 176.870 -0.078 0.000 1.073 72 L CA 1.075 55.865 54.840 -0.083 0.000 0.745 72 L CB -0.211 41.823 42.059 -0.041 0.000 0.894 72 L HN 0.162 nan 8.230 nan 0.000 0.432 73 R N -0.205 120.182 120.500 -0.189 0.000 2.105 73 R HA -0.158 4.176 4.340 -0.009 0.000 0.239 73 R C 2.146 178.505 176.300 0.098 0.000 1.135 73 R CA 1.219 57.273 56.100 -0.076 0.000 0.967 73 R CB -0.793 29.368 30.300 -0.232 0.000 0.861 73 R HN 0.410 nan 8.270 nan 0.000 0.442 74 L N 0.163 121.385 121.223 -0.001 0.000 1.973 74 L HA -0.208 4.126 4.340 -0.009 0.000 0.208 74 L C 2.259 179.106 176.870 -0.039 0.000 1.073 74 L CA 0.991 55.751 54.840 -0.133 0.000 0.746 74 L CB -0.515 41.451 42.059 -0.155 0.000 0.891 74 L HN 0.083 nan 8.230 nan 0.000 0.433 75 L N -0.072 121.135 121.223 -0.026 0.000 2.081 75 L HA -0.263 4.072 4.340 -0.009 0.000 0.212 75 L C 2.410 179.328 176.870 0.081 0.000 1.080 75 L CA 1.730 56.572 54.840 0.004 0.000 0.754 75 L CB -0.832 41.208 42.059 -0.032 0.000 0.893 75 L HN 0.164 nan 8.230 nan 0.000 0.433 76 K N -1.801 118.672 120.400 0.122 0.000 2.283 76 K HA -0.186 4.129 4.320 -0.009 0.000 0.202 76 K C 1.927 178.633 176.600 0.176 0.000 1.048 76 K CA 1.014 57.424 56.287 0.205 0.000 0.948 76 K CB -0.089 32.550 32.500 0.233 0.000 0.742 76 K HN 0.393 nan 8.250 nan 0.000 0.458 77 H N -0.606 118.508 119.070 0.073 0.000 2.547 77 H HA 0.159 4.710 4.556 -0.008 0.000 0.272 77 H C 0.019 175.406 175.328 0.098 0.000 0.971 77 H CA 0.079 56.175 56.048 0.081 0.000 1.245 77 H CB 0.428 30.223 29.762 0.056 0.000 1.440 77 H HN -0.106 nan 8.280 nan 0.000 0.540 78 M N 1.786 121.468 119.600 0.136 0.000 2.194 78 M HA 0.155 4.629 4.480 -0.009 0.000 0.347 78 M C -0.692 175.650 176.300 0.070 0.000 1.439 78 M CA 0.654 56.053 55.300 0.165 0.000 1.131 78 M CB 0.616 33.284 32.600 0.114 0.000 1.733 78 M HN 0.166 nan 8.290 nan 0.000 0.467 79 K N 2.857 123.284 120.400 0.045 0.000 2.752 79 K HA 0.379 4.694 4.320 -0.009 0.000 0.199 79 K C -1.284 175.162 176.600 -0.257 0.000 1.069 79 K CA -0.313 55.937 56.287 -0.061 0.000 1.033 79 K CB 1.137 33.625 32.500 -0.021 0.000 1.229 79 K HN 0.649 nan 8.250 nan 0.000 0.572 80 H N -0.604 118.191 119.070 -0.459 0.000 3.046 80 H HA 0.146 4.697 4.556 -0.008 0.000 0.363 80 H C -0.014 175.128 175.328 -0.310 0.000 1.203 80 H CA -0.557 55.145 56.048 -0.577 0.000 1.169 80 H CB 1.581 30.658 29.762 -1.142 0.000 1.851 80 H HN 0.273 nan 8.280 nan 0.000 0.546 81 E N 1.398 121.299 120.200 -0.499 0.000 2.409 81 E HA -0.066 4.279 4.350 -0.009 0.000 0.198 81 E C 0.217 176.744 176.600 -0.122 0.000 1.024 81 E CA 1.114 57.355 56.400 -0.265 0.000 0.861 81 E CB 0.073 29.601 29.700 -0.286 0.000 0.788 81 E HN 0.527 nan 8.360 nan 0.000 0.521 82 N N -0.483 118.252 118.700 0.058 0.000 2.204 82 N HA 0.124 4.859 4.740 -0.009 0.000 0.219 82 N C -1.241 174.270 175.510 0.001 0.000 1.151 82 N CA -0.123 52.947 53.050 0.034 0.000 0.867 82 N CB 1.371 39.881 38.487 0.038 0.000 1.043 82 N HN -0.141 nan 8.380 nan 0.000 0.516 83 V N 1.138 121.052 119.914 0.001 0.000 2.789 83 V HA 0.318 4.433 4.120 -0.009 0.000 0.311 83 V C -0.036 176.047 176.094 -0.017 0.000 1.073 83 V CA -1.162 61.122 62.300 -0.026 0.000 0.921 83 V CB 2.642 34.440 31.823 -0.042 0.000 1.009 83 V HN 0.141 nan 8.190 nan 0.000 0.426 84 I N 3.075 123.634 120.570 -0.018 0.000 2.752 84 I HA 0.400 4.565 4.170 -0.009 0.000 0.289 84 I C 0.726 176.842 176.117 -0.002 0.000 1.197 84 I CA 0.756 62.046 61.300 -0.016 0.000 1.432 84 I CB 0.383 38.349 38.000 -0.056 0.000 1.359 84 I HN 0.798 nan 8.210 nan 0.000 0.571 85 G N 7.023 115.837 108.800 0.022 0.000 2.453 85 G HA2 0.513 4.467 3.960 -0.009 0.000 0.323 85 G HA3 0.513 4.467 3.960 -0.009 0.000 0.323 85 G C -1.409 173.501 174.900 0.017 0.000 1.198 85 G CA -0.787 44.334 45.100 0.034 0.000 0.959 85 G HN 0.540 nan 8.290 nan 0.000 0.482 86 L N 1.772 123.031 121.223 0.061 0.000 2.283 86 L HA 0.332 4.667 4.340 -0.009 0.000 0.287 86 L C 0.990 177.953 176.870 0.155 0.000 1.073 86 L CA -0.502 54.378 54.840 0.066 0.000 0.822 86 L CB 1.234 43.361 42.059 0.114 0.000 1.186 86 L HN 0.437 nan 8.230 nan 0.000 0.436 87 L N 3.026 124.264 121.223 0.024 0.000 2.068 87 L HA 0.220 4.555 4.340 -0.009 0.000 0.204 87 L C 0.256 177.251 176.870 0.208 0.000 1.076 87 L CA 1.155 56.038 54.840 0.071 0.000 0.753 87 L CB -0.378 41.633 42.059 -0.081 0.000 0.910 87 L HN 0.761 nan 8.230 nan 0.000 0.439 88 D N -2.511 117.870 120.400 -0.032 0.000 2.717 88 D HA 0.322 4.957 4.640 -0.009 0.000 0.223 88 D C -1.536 174.492 176.300 -0.453 0.000 1.240 88 D CA -0.274 53.617 54.000 -0.181 0.000 0.801 88 D CB 2.080 42.995 40.800 0.192 0.000 1.556 88 D HN -0.260 nan 8.370 nan 0.000 0.462 89 V N 4.394 123.926 119.914 -0.638 0.000 2.462 89 V HA 0.787 4.902 4.120 -0.009 0.000 0.288 89 V C -1.558 174.458 176.094 -0.131 0.000 1.020 89 V CA -0.470 61.558 62.300 -0.454 0.000 0.857 89 V CB 0.330 31.821 31.823 -0.553 0.000 1.013 89 V HN 0.458 nan 8.190 nan 0.000 0.431 90 F N 3.139 123.111 119.950 0.037 0.000 2.631 90 F HA 0.963 5.485 4.527 -0.008 0.000 0.328 90 F C -0.421 175.574 175.800 0.325 0.000 1.067 90 F CA -0.867 57.236 58.000 0.172 0.000 0.969 90 F CB 1.970 41.071 39.000 0.168 0.000 1.332 90 F HN 0.444 nan 8.300 nan 0.000 0.490 91 T N 1.232 116.169 114.554 0.637 0.000 2.993 91 T HA 0.415 4.760 4.350 -0.009 0.000 0.312 91 T C -2.382 172.506 174.700 0.314 0.000 1.115 91 T CA -1.623 60.793 62.100 0.526 0.000 1.027 91 T CB 1.888 71.075 68.868 0.532 0.000 1.116 91 T HN 0.565 nan 8.240 nan 0.000 0.464 92 P HA 0.177 nan 4.420 nan 0.000 0.233 92 P C 0.466 177.598 177.300 -0.280 0.000 1.167 92 P CA 0.042 62.720 63.100 -0.703 0.000 0.770 92 P CB -0.086 31.330 31.700 -0.474 0.000 0.837 93 A N 0.793 123.637 122.820 0.040 0.000 2.445 93 A HA 0.128 4.443 4.320 -0.009 0.000 0.242 93 A C 1.349 179.003 177.584 0.118 0.000 1.075 93 A CA -0.111 51.996 52.037 0.118 0.000 0.777 93 A CB -0.112 19.061 19.000 0.289 0.000 1.013 93 A HN 0.034 nan 8.150 nan 0.000 0.493 94 R N -0.021 120.529 120.500 0.083 0.000 2.365 94 R HA 0.168 4.503 4.340 -0.009 0.000 0.223 94 R C 0.189 176.559 176.300 0.118 0.000 0.899 94 R CA 0.874 57.032 56.100 0.098 0.000 1.059 94 R CB 0.156 30.489 30.300 0.055 0.000 1.086 94 R HN 0.927 nan 8.270 nan 0.000 0.522 95 S N -1.945 113.801 115.700 0.077 0.000 2.656 95 S HA 0.135 4.600 4.470 -0.009 0.000 0.273 95 S C 0.243 174.642 174.600 -0.334 0.000 1.168 95 S CA -0.936 57.254 58.200 -0.016 0.000 0.817 95 S CB 0.912 64.093 63.200 -0.032 0.000 1.146 95 S HN 0.007 nan 8.310 nan 0.000 0.475 96 L N 1.365 122.237 121.223 -0.585 0.000 2.056 96 L HA 0.171 4.506 4.340 -0.009 0.000 0.207 96 L C 2.300 178.972 176.870 -0.330 0.000 1.078 96 L CA 1.996 56.312 54.840 -0.873 0.000 0.749 96 L CB -1.268 40.431 42.059 -0.601 0.000 0.901 96 L HN 0.904 nan 8.230 nan 0.000 0.433 97 E N 0.201 120.284 120.200 -0.194 0.000 2.049 97 E HA -0.288 4.057 4.350 -0.009 0.000 0.198 97 E C 1.459 178.019 176.600 -0.066 0.000 1.007 97 E CA 1.684 58.020 56.400 -0.106 0.000 0.809 97 E CB -0.306 29.350 29.700 -0.073 0.000 0.749 97 E HN 0.778 nan 8.360 nan 0.000 0.450 98 E N 0.637 120.810 120.200 -0.045 0.000 2.359 98 E HA -0.045 4.300 4.350 -0.009 0.000 0.187 98 E C -0.149 176.495 176.600 0.072 0.000 1.081 98 E CA -0.304 56.096 56.400 0.001 0.000 0.929 98 E CB -0.241 29.462 29.700 0.005 0.000 1.086 98 E HN 0.079 nan 8.360 nan 0.000 0.462 99 F N 2.258 122.112 119.950 -0.160 0.000 2.567 99 F HA 0.318 4.840 4.527 -0.009 0.000 0.352 99 F C 0.094 175.908 175.800 0.024 0.000 1.229 99 F CA -1.068 56.867 58.000 -0.108 0.000 1.228 99 F CB -0.047 38.744 39.000 -0.349 0.000 1.568 99 F HN -0.041 nan 8.300 nan 0.000 0.634 100 N N 2.136 120.812 118.700 -0.040 0.000 2.181 100 N HA 0.048 4.783 4.740 -0.009 0.000 0.207 100 N C -0.821 174.637 175.510 -0.086 0.000 1.182 100 N CA 0.206 53.233 53.050 -0.038 0.000 0.893 100 N CB 0.658 39.138 38.487 -0.011 0.000 1.032 100 N HN 0.465 nan 8.380 nan 0.000 0.513 101 D N 0.602 120.968 120.400 -0.056 0.000 2.481 101 D HA 0.368 5.003 4.640 -0.009 0.000 0.244 101 D C -0.585 175.701 176.300 -0.024 0.000 1.057 101 D CA -0.309 53.628 54.000 -0.105 0.000 0.848 101 D CB 3.336 44.146 40.800 0.017 0.000 1.388 101 D HN -0.321 nan 8.370 nan 0.000 0.475 102 V N 2.393 122.149 119.914 -0.263 0.000 2.577 102 V HA 0.335 4.449 4.120 -0.009 0.000 0.303 102 V C -1.309 174.512 176.094 -0.455 0.000 1.042 102 V CA -0.714 61.491 62.300 -0.159 0.000 0.872 102 V CB 1.315 33.056 31.823 -0.137 0.000 0.998 102 V HN 0.419 nan 8.190 nan 0.000 0.423 103 Y N 4.628 124.661 120.300 -0.445 0.000 2.409 103 Y HA 0.744 5.289 4.550 -0.008 0.000 0.343 103 Y C -0.101 175.418 175.900 -0.635 0.000 0.973 103 Y CA -0.832 56.878 58.100 -0.650 0.000 1.064 103 Y CB 1.883 39.624 38.460 -1.198 0.000 1.207 103 Y HN 0.412 nan 8.280 nan 0.000 0.452 104 L N 3.690 124.742 121.223 -0.286 0.000 2.346 104 L HA 0.859 5.194 4.340 -0.009 0.000 0.274 104 L C -1.037 175.726 176.870 -0.179 0.000 1.007 104 L CA -1.234 53.457 54.840 -0.248 0.000 0.818 104 L CB 1.928 43.867 42.059 -0.200 0.000 1.284 104 L HN 0.297 nan 8.230 nan 0.000 0.424 105 V N 0.494 120.305 119.914 -0.171 0.000 2.735 105 V HA 0.800 4.915 4.120 -0.009 0.000 0.310 105 V C -0.123 175.902 176.094 -0.116 0.000 1.061 105 V CA -0.423 61.806 62.300 -0.118 0.000 0.913 105 V CB 2.097 33.864 31.823 -0.094 0.000 1.005 105 V HN 0.971 nan 8.190 nan 0.000 0.428 106 T N -0.739 113.747 114.554 -0.114 0.000 2.792 106 T HA 0.489 4.834 4.350 -0.009 0.000 0.303 106 T C -0.752 173.855 174.700 -0.155 0.000 1.310 106 T CA -0.875 61.122 62.100 -0.172 0.000 1.007 106 T CB 1.454 70.259 68.868 -0.104 0.000 1.335 106 T HN 0.607 nan 8.240 nan 0.000 0.504 107 H N 0.535 119.612 119.070 0.012 0.000 2.897 107 H HA 0.281 4.832 4.556 -0.009 0.000 0.347 107 H C 0.371 175.701 175.328 0.003 0.000 1.068 107 H CA -0.336 55.717 56.048 0.007 0.000 1.426 107 H CB 0.635 30.385 29.762 -0.019 0.000 1.410 107 H HN 0.449 nan 8.280 nan 0.000 0.597 108 L N 2.403 123.704 121.223 0.130 0.000 2.468 108 L HA 0.102 4.436 4.340 -0.009 0.000 0.253 108 L C 0.106 177.023 176.870 0.078 0.000 1.237 108 L CA 0.323 55.214 54.840 0.085 0.000 0.823 108 L CB 0.288 42.397 42.059 0.083 0.000 1.124 108 L HN 0.564 nan 8.230 nan 0.000 0.504 109 M N -0.203 119.435 119.600 0.062 0.000 2.755 109 M HA 0.309 4.784 4.480 -0.009 0.000 0.273 109 M C 0.769 177.100 176.300 0.051 0.000 1.278 109 M CA -0.107 55.222 55.300 0.049 0.000 0.819 109 M CB 0.856 33.483 32.600 0.046 0.000 1.694 109 M HN 0.598 nan 8.290 nan 0.000 0.460 110 G N 0.737 109.562 108.800 0.042 0.000 2.496 110 G HA2 0.413 4.368 3.960 -0.009 0.000 0.214 110 G HA3 0.413 4.368 3.960 -0.009 0.000 0.214 110 G C 0.130 175.060 174.900 0.050 0.000 1.234 110 G CA 1.095 46.221 45.100 0.043 0.000 0.807 110 G HN 0.976 nan 8.290 nan 0.000 0.543 111 A N -1.344 121.507 122.820 0.052 0.000 2.522 111 A HA 0.486 4.801 4.320 -0.009 0.000 0.291 111 A C -1.528 176.088 177.584 0.052 0.000 1.039 111 A CA -0.492 51.577 52.037 0.054 0.000 0.643 111 A CB -0.015 19.007 19.000 0.037 0.000 1.310 111 A HN 0.156 nan 8.150 nan 0.000 0.436 112 D N -0.141 120.282 120.400 0.039 0.000 2.346 112 D HA 0.152 4.786 4.640 -0.009 0.000 0.236 112 D C 1.069 177.375 176.300 0.009 0.000 1.259 112 D CA -0.216 53.796 54.000 0.020 0.000 0.898 112 D CB 0.610 41.385 40.800 -0.042 0.000 1.178 112 D HN 0.467 nan 8.370 nan 0.000 0.457 113 L N 1.047 122.266 121.223 -0.005 0.000 2.622 113 L HA -0.063 4.272 4.340 -0.009 0.000 0.233 113 L C 1.283 178.155 176.870 0.003 0.000 1.156 113 L CA 1.036 55.873 54.840 -0.005 0.000 0.866 113 L CB -0.656 41.387 42.059 -0.026 0.000 0.980 113 L HN 0.236 nan 8.230 nan 0.000 0.448 114 N N -0.413 118.284 118.700 -0.004 0.000 2.048 114 N HA -0.135 4.599 4.740 -0.009 0.000 0.193 114 N C 1.452 176.972 175.510 0.016 0.000 1.061 114 N CA 1.694 54.749 53.050 0.008 0.000 0.849 114 N CB -0.272 38.211 38.487 -0.006 0.000 1.044 114 N HN 0.281 nan 8.380 nan 0.000 0.429 115 N N 0.912 119.618 118.700 0.011 0.000 2.036 115 N HA -0.177 4.557 4.740 -0.009 0.000 0.195 115 N C 1.563 177.087 175.510 0.024 0.000 1.037 115 N CA 0.787 53.847 53.050 0.017 0.000 0.855 115 N CB -0.714 37.782 38.487 0.015 0.000 1.033 115 N HN 0.211 nan 8.380 nan 0.000 0.423 116 I N 0.645 121.232 120.570 0.028 0.000 3.102 116 I HA -0.100 4.065 4.170 -0.009 0.000 0.278 116 I C 1.641 177.783 176.117 0.042 0.000 1.316 116 I CA 0.617 61.940 61.300 0.039 0.000 1.425 116 I CB 0.012 38.037 38.000 0.043 0.000 1.073 116 I HN -0.069 nan 8.210 nan 0.000 0.503 117 V N -1.156 118.778 119.914 0.033 0.000 3.572 117 V HA 0.029 4.144 4.120 -0.009 0.000 0.260 117 V C 2.070 178.178 176.094 0.024 0.000 1.324 117 V CA 0.406 62.725 62.300 0.032 0.000 1.068 117 V CB -0.090 31.753 31.823 0.035 0.000 0.837 117 V HN 0.292 nan 8.190 nan 0.000 0.450 118 K N 0.402 120.816 120.400 0.023 0.000 2.280 118 K HA -0.189 4.126 4.320 -0.009 0.000 0.202 118 K C 1.999 178.607 176.600 0.015 0.000 1.047 118 K CA 1.694 57.993 56.287 0.019 0.000 0.942 118 K CB -0.560 31.952 32.500 0.020 0.000 0.739 118 K HN 0.777 nan 8.250 nan 0.000 0.457 119 C N -1.070 118.239 119.300 0.016 0.000 2.472 119 C HA 0.444 4.899 4.460 -0.009 0.000 0.278 119 C C 1.239 176.231 174.990 0.002 0.000 1.447 119 C CA -0.138 58.887 59.018 0.011 0.000 1.773 119 C CB -0.867 26.883 27.740 0.017 0.000 1.793 119 C HN 0.385 nan 8.230 nan 0.000 0.544 120 A N 0.290 123.111 122.820 0.001 0.000 5.767 120 A HA 0.557 4.872 4.320 -0.009 0.000 0.190 120 A C 0.567 178.148 177.584 -0.005 0.000 0.899 120 A CA 0.235 52.266 52.037 -0.010 0.000 0.816 120 A CB -0.410 18.570 19.000 -0.032 0.000 2.140 120 A HN 0.068 nan 8.150 nan 0.000 1.042 121 K N -0.799 119.594 120.400 -0.011 0.000 2.538 121 K HA 0.601 4.915 4.320 -0.009 0.000 0.215 121 K C -1.003 175.601 176.600 0.006 0.000 1.345 121 K CA 0.379 56.666 56.287 0.000 0.000 0.985 121 K CB 0.338 32.838 32.500 -0.001 0.000 1.116 121 K HN 0.759 nan 8.250 nan 0.000 0.582 122 L N 1.773 122.983 121.223 -0.021 0.000 0.699 122 L HA -0.164 4.170 4.340 -0.009 0.000 0.365 122 L C -0.148 176.713 176.870 -0.015 0.000 1.004 122 L CA 0.271 55.094 54.840 -0.028 0.000 1.219 122 L CB -1.176 40.923 42.059 0.068 0.000 0.401 122 L HN 0.401 nan 8.230 nan 0.000 0.241 123 T N -2.114 112.395 114.554 -0.075 0.000 2.868 123 T HA 0.219 4.564 4.350 -0.009 0.000 0.292 123 T C 0.763 175.547 174.700 0.139 0.000 1.028 123 T CA 0.071 62.180 62.100 0.016 0.000 1.059 123 T CB 1.572 70.432 68.868 -0.013 0.000 0.991 123 T HN 0.736 nan 8.240 nan 0.000 0.531 124 D N -0.038 120.443 120.400 0.136 0.000 2.221 124 D HA -0.164 4.471 4.640 -0.009 0.000 0.204 124 D C 1.578 177.999 176.300 0.200 0.000 0.982 124 D CA 1.380 55.489 54.000 0.181 0.000 0.857 124 D CB -0.210 40.686 40.800 0.160 0.000 0.934 124 D HN 0.788 nan 8.370 nan 0.000 0.475 125 D N -1.938 118.585 120.400 0.206 0.000 2.234 125 D HA -0.117 4.518 4.640 -0.009 0.000 0.205 125 D C 1.520 177.981 176.300 0.268 0.000 0.962 125 D CA 0.907 55.039 54.000 0.219 0.000 0.855 125 D CB 0.033 40.953 40.800 0.201 0.000 0.951 125 D HN 0.270 nan 8.370 nan 0.000 0.500 126 H N -1.044 118.112 119.070 0.143 0.000 2.395 126 H HA 0.051 4.601 4.556 -0.009 0.000 0.299 126 H C 2.120 177.543 175.328 0.157 0.000 1.070 126 H CA 1.077 57.219 56.048 0.158 0.000 1.356 126 H CB -0.141 29.690 29.762 0.116 0.000 1.401 126 H HN 0.028 nan 8.280 nan 0.000 0.524 127 V N 0.638 120.723 119.914 0.285 0.000 2.358 127 V HA -0.266 3.849 4.120 -0.009 0.000 0.246 127 V C 2.115 178.393 176.094 0.306 0.000 1.047 127 V CA 1.779 64.233 62.300 0.257 0.000 1.035 127 V CB -0.440 31.542 31.823 0.265 0.000 0.658 127 V HN 0.478 nan 8.190 nan 0.000 0.452 128 Q N -0.977 118.982 119.800 0.266 0.000 2.030 128 Q HA -0.242 4.093 4.340 -0.009 0.000 0.204 128 Q C 2.236 178.366 176.000 0.217 0.000 0.986 128 Q CA 2.165 58.112 55.803 0.240 0.000 0.843 128 Q CB -0.369 28.370 28.738 0.003 0.000 0.904 128 Q HN 0.590 nan 8.270 nan 0.000 0.420 129 F N 1.296 121.109 119.950 -0.229 0.000 2.134 129 F HA -0.170 4.352 4.527 -0.008 0.000 0.299 129 F C 1.773 177.454 175.800 -0.198 0.000 1.097 129 F CA 1.217 58.915 58.000 -0.503 0.000 1.264 129 F CB -0.279 38.417 39.000 -0.506 0.000 1.001 129 F HN -0.027 nan 8.300 nan 0.000 0.479 130 L N -0.598 120.551 121.223 -0.125 0.000 1.988 130 L HA -0.231 4.104 4.340 -0.009 0.000 0.207 130 L C 2.463 179.237 176.870 -0.159 0.000 1.071 130 L CA 0.764 55.487 54.840 -0.195 0.000 0.744 130 L CB -0.822 41.205 42.059 -0.053 0.000 0.893 130 L HN 0.018 nan 8.230 nan 0.000 0.433 131 I N -0.615 119.954 120.570 -0.001 0.000 2.264 131 I HA -0.326 3.839 4.170 -0.009 0.000 0.248 131 I C 2.534 178.495 176.117 -0.260 0.000 1.111 131 I CA 1.627 62.929 61.300 0.003 0.000 1.382 131 I CB -1.261 36.916 38.000 0.294 0.000 1.060 131 I HN 0.289 nan 8.210 nan 0.000 0.418 132 Y N 2.228 122.226 120.300 -0.503 0.000 2.224 132 Y HA -0.244 4.301 4.550 -0.008 0.000 0.289 132 Y C 2.554 178.168 175.900 -0.476 0.000 1.146 132 Y CA 1.756 59.364 58.100 -0.820 0.000 1.182 132 Y CB -0.263 37.797 38.460 -0.666 0.000 0.983 132 Y HN 0.292 nan 8.280 nan 0.000 0.524 133 Q N -0.424 119.025 119.800 -0.584 0.000 2.311 133 Q HA -0.023 4.312 4.340 -0.009 0.000 0.203 133 Q C 2.208 177.967 176.000 -0.402 0.000 0.954 133 Q CA 1.288 56.772 55.803 -0.531 0.000 0.885 133 Q CB 0.090 28.537 28.738 -0.485 0.000 0.963 133 Q HN 0.548 nan 8.270 nan 0.000 0.471 134 I N 0.239 120.600 120.570 -0.349 0.000 2.286 134 I HA -0.222 3.943 4.170 -0.009 0.000 0.245 134 I C 1.724 177.669 176.117 -0.287 0.000 1.104 134 I CA 0.656 61.799 61.300 -0.261 0.000 1.397 134 I CB -0.096 37.788 38.000 -0.194 0.000 1.072 134 I HN 0.217 nan 8.210 nan 0.000 0.417 135 L N 0.536 121.548 121.223 -0.350 0.000 2.141 135 L HA -0.121 4.214 4.340 -0.009 0.000 0.209 135 L C 2.530 179.199 176.870 -0.336 0.000 1.094 135 L CA 1.564 56.212 54.840 -0.320 0.000 0.763 135 L CB -1.344 40.511 42.059 -0.341 0.000 0.908 135 L HN 0.249 nan 8.230 nan 0.000 0.437 136 R N -0.522 119.709 120.500 -0.449 0.000 2.073 136 R HA -0.089 4.246 4.340 -0.009 0.000 0.229 136 R C 2.155 178.293 176.300 -0.269 0.000 1.120 136 R CA 1.240 57.146 56.100 -0.323 0.000 0.967 136 R CB -0.230 29.822 30.300 -0.412 0.000 0.862 136 R HN 0.395 nan 8.270 nan 0.000 0.436 137 G N 0.681 109.299 108.800 -0.303 0.000 2.421 137 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.217 137 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.217 137 G C 1.237 175.947 174.900 -0.317 0.000 1.143 137 G CA 0.053 44.906 45.100 -0.411 0.000 0.784 137 G HN 0.180 nan 8.290 nan 0.000 0.541 138 L N 0.834 121.874 121.223 -0.305 0.000 2.056 138 L HA 0.104 4.439 4.340 -0.009 0.000 0.207 138 L C 2.700 179.307 176.870 -0.439 0.000 1.078 138 L CA 1.961 56.550 54.840 -0.420 0.000 0.749 138 L CB -0.459 41.349 42.059 -0.419 0.000 0.901 138 L HN 0.243 nan 8.230 nan 0.000 0.433 139 K N -1.744 118.507 120.400 -0.249 0.000 2.103 139 K HA -0.282 4.033 4.320 -0.009 0.000 0.207 139 K C 2.311 178.880 176.600 -0.051 0.000 1.048 139 K CA 1.863 58.091 56.287 -0.098 0.000 0.930 139 K CB -0.408 32.068 32.500 -0.040 0.000 0.716 139 K HN 0.370 nan 8.250 nan 0.000 0.444 140 Y N 1.924 122.073 120.300 -0.253 0.000 2.114 140 Y HA -0.213 4.332 4.550 -0.008 0.000 0.284 140 Y C 2.000 177.831 175.900 -0.116 0.000 1.143 140 Y CA 2.068 60.033 58.100 -0.225 0.000 1.135 140 Y CB -0.280 37.840 38.460 -0.567 0.000 0.980 140 Y HN 0.187 nan 8.280 nan 0.000 0.499 141 I N -1.927 118.577 120.570 -0.110 0.000 2.546 141 I HA -0.210 3.955 4.170 -0.009 0.000 0.255 141 I C 1.906 178.018 176.117 -0.008 0.000 1.163 141 I CA 1.693 62.924 61.300 -0.115 0.000 1.457 141 I CB -0.801 37.203 38.000 0.007 0.000 1.092 141 I HN 0.251 nan 8.210 nan 0.000 0.434 142 H N 0.852 119.868 119.070 -0.090 0.000 2.491 142 H HA -0.053 4.498 4.556 -0.008 0.000 0.290 142 H C 2.306 177.592 175.328 -0.071 0.000 1.050 142 H CA 0.803 56.817 56.048 -0.057 0.000 1.309 142 H CB 0.193 29.940 29.762 -0.026 0.000 1.392 142 H HN 0.452 nan 8.280 nan 0.000 0.554 143 S N 0.780 116.481 115.700 0.002 0.000 2.382 143 S HA -0.128 4.337 4.470 -0.009 0.000 0.228 143 S C 2.043 176.617 174.600 -0.043 0.000 1.027 143 S CA 0.895 59.070 58.200 -0.042 0.000 0.991 143 S CB -0.015 63.114 63.200 -0.117 0.000 0.823 143 S HN 0.462 nan 8.310 nan 0.000 0.469 144 A N 1.019 123.795 122.820 -0.074 0.000 2.412 144 A HA 0.226 4.541 4.320 -0.009 0.000 0.253 144 A C -0.066 177.526 177.584 0.012 0.000 1.334 144 A CA -0.226 51.796 52.037 -0.025 0.000 0.929 144 A CB -0.429 18.533 19.000 -0.062 0.000 0.983 144 A HN 0.282 nan 8.150 nan 0.000 0.508 145 D N -0.491 119.910 120.400 0.001 0.000 2.701 145 D HA -0.171 4.463 4.640 -0.009 0.000 0.235 145 D C -0.287 176.014 176.300 0.002 0.000 1.155 145 D CA 1.155 55.150 54.000 -0.009 0.000 0.649 145 D CB -1.185 39.609 40.800 -0.010 0.000 1.050 145 D HN 0.583 nan 8.370 nan 0.000 0.425 146 I N 0.592 121.172 120.570 0.016 0.000 2.404 146 I HA 0.382 4.547 4.170 -0.009 0.000 0.293 146 I C 0.731 176.893 176.117 0.075 0.000 0.992 146 I CA -0.815 60.496 61.300 0.019 0.000 1.149 146 I CB 1.582 39.557 38.000 -0.041 0.000 1.315 146 I HN -0.157 nan 8.210 nan 0.000 0.446 147 I N 4.707 125.300 120.570 0.038 0.000 2.441 147 I HA 0.216 4.381 4.170 -0.009 0.000 0.295 147 I C 0.854 177.031 176.117 0.099 0.000 0.994 147 I CA -0.463 60.885 61.300 0.081 0.000 1.144 147 I CB 1.894 39.896 38.000 0.004 0.000 1.314 147 I HN 0.652 nan 8.210 nan 0.000 0.445 148 H N 5.675 124.797 119.070 0.087 0.000 2.299 148 H HA 0.025 4.576 4.556 -0.009 0.000 0.302 148 H C 0.927 176.259 175.328 0.006 0.000 1.078 148 H CA 1.952 58.019 56.048 0.031 0.000 1.323 148 H CB 0.289 30.065 29.762 0.024 0.000 1.381 148 H HN 0.563 nan 8.280 nan 0.000 0.498 149 R N -1.373 119.266 120.500 0.232 0.000 3.840 149 R HA -0.190 4.145 4.340 -0.009 0.000 0.464 149 R C -0.543 175.843 176.300 0.144 0.000 0.986 149 R CA 1.131 57.294 56.100 0.105 0.000 1.305 149 R CB -1.701 28.608 30.300 0.015 0.000 1.950 149 R HN 0.448 nan 8.270 nan 0.000 0.526 150 D N 0.283 120.886 120.400 0.338 0.000 3.007 150 D HA 0.237 4.871 4.640 -0.009 0.000 0.363 150 D C -0.618 175.626 176.300 -0.094 0.000 1.474 150 D CA -0.189 53.920 54.000 0.182 0.000 0.767 150 D CB 0.398 41.329 40.800 0.218 0.000 1.227 150 D HN 0.085 nan 8.370 nan 0.000 0.471 151 L N 2.151 123.207 121.223 -0.278 0.000 2.433 151 L HA 0.245 4.580 4.340 -0.009 0.000 0.275 151 L C 0.241 176.932 176.870 -0.298 0.000 1.128 151 L CA 0.558 55.122 54.840 -0.461 0.000 0.875 151 L CB 0.182 42.057 42.059 -0.306 0.000 1.171 151 L HN 0.158 nan 8.230 nan 0.000 0.463 152 K N 2.637 122.816 120.400 -0.369 0.000 2.587 152 K HA 0.411 4.726 4.320 -0.009 0.000 0.276 152 K C -2.752 173.599 176.600 -0.415 0.000 0.956 152 K CA -1.560 54.378 56.287 -0.582 0.000 0.857 152 K CB 1.342 33.519 32.500 -0.539 0.000 1.431 152 K HN -0.100 nan 8.250 nan 0.000 0.420 153 P HA -0.338 nan 4.420 nan 0.000 0.222 153 P C 0.820 178.040 177.300 -0.134 0.000 1.157 153 P CA 2.388 65.359 63.100 -0.216 0.000 0.905 153 P CB -0.014 31.598 31.700 -0.147 0.000 0.792 154 S N -2.651 112.957 115.700 -0.153 0.000 2.603 154 S HA -0.004 4.460 4.470 -0.009 0.000 0.229 154 S C 1.225 175.807 174.600 -0.029 0.000 0.972 154 S CA 0.563 58.668 58.200 -0.158 0.000 0.935 154 S CB -0.708 62.339 63.200 -0.255 0.000 0.769 154 S HN 0.163 nan 8.310 nan 0.000 0.536 155 N N 1.111 119.831 118.700 0.033 0.000 2.238 155 N HA 0.357 5.091 4.740 -0.009 0.000 0.222 155 N C -0.815 174.758 175.510 0.106 0.000 1.133 155 N CA 0.098 53.266 53.050 0.196 0.000 0.854 155 N CB 0.423 38.976 38.487 0.111 0.000 1.041 155 N HN 0.428 nan 8.380 nan 0.000 0.510 156 L N 0.647 121.906 121.223 0.060 0.000 2.356 156 L HA 0.657 4.992 4.340 -0.009 0.000 0.277 156 L C -0.267 176.630 176.870 0.046 0.000 0.996 156 L CA -0.929 53.917 54.840 0.010 0.000 0.822 156 L CB 1.965 43.991 42.059 -0.055 0.000 1.256 156 L HN -0.139 nan 8.230 nan 0.000 0.413 157 A N 3.847 126.688 122.820 0.035 0.000 2.292 157 A HA 0.845 5.160 4.320 -0.009 0.000 0.319 157 A C -0.655 176.928 177.584 -0.002 0.000 1.206 157 A CA -0.468 51.594 52.037 0.042 0.000 0.835 157 A CB 1.307 20.332 19.000 0.042 0.000 1.164 157 A HN 0.423 nan 8.150 nan 0.000 0.505 158 V N 3.418 123.335 119.914 0.005 0.000 2.686 158 V HA 0.364 4.479 4.120 -0.009 0.000 0.306 158 V C -0.516 175.584 176.094 0.009 0.000 1.065 158 V CA -0.899 61.394 62.300 -0.012 0.000 0.894 158 V CB 1.873 33.688 31.823 -0.013 0.000 1.004 158 V HN 1.120 nan 8.190 nan 0.000 0.424 159 N N 2.694 121.396 118.700 0.004 0.000 2.725 159 N HA 0.336 5.071 4.740 -0.009 0.000 0.312 159 N C 1.115 176.643 175.510 0.031 0.000 1.295 159 N CA -0.468 52.593 53.050 0.018 0.000 0.914 159 N CB 0.278 38.769 38.487 0.007 0.000 1.177 159 N HN 0.597 nan 8.380 nan 0.000 0.601 160 E N -0.175 120.046 120.200 0.034 0.000 2.097 160 E HA -0.318 4.026 4.350 -0.009 0.000 0.196 160 E C 0.496 177.129 176.600 0.055 0.000 1.000 160 E CA 1.938 58.365 56.400 0.046 0.000 0.804 160 E CB -0.851 28.872 29.700 0.038 0.000 0.740 160 E HN 0.760 nan 8.360 nan 0.000 0.454 161 D N -0.271 120.156 120.400 0.046 0.000 2.351 161 D HA -0.089 4.546 4.640 -0.009 0.000 0.216 161 D C -0.023 176.344 176.300 0.111 0.000 0.968 161 D CA 1.341 55.378 54.000 0.061 0.000 0.899 161 D CB -0.130 40.698 40.800 0.046 0.000 0.907 161 D HN 0.362 nan 8.370 nan 0.000 0.514 162 C N 0.082 119.436 119.300 0.090 0.000 4.550 162 C HA -0.164 4.291 4.460 -0.009 0.000 0.282 162 C C -0.176 174.828 174.990 0.023 0.000 1.290 162 C CA -0.282 58.793 59.018 0.095 0.000 1.964 162 C CB -2.541 25.294 27.740 0.157 0.000 1.284 162 C HN 0.423 nan 8.230 nan 0.000 0.758 163 E N 0.066 120.261 120.200 -0.007 0.000 2.259 163 E HA 0.607 4.952 4.350 -0.009 0.000 0.281 163 E C -0.021 176.488 176.600 -0.152 0.000 1.027 163 E CA -0.192 56.142 56.400 -0.110 0.000 0.838 163 E CB 1.274 30.951 29.700 -0.040 0.000 1.066 163 E HN 0.569 nan 8.360 nan 0.000 0.401 164 L N 2.425 123.507 121.223 -0.235 0.000 2.322 164 L HA 0.579 4.914 4.340 -0.009 0.000 0.269 164 L C -1.098 175.689 176.870 -0.137 0.000 1.012 164 L CA -0.587 54.145 54.840 -0.180 0.000 0.815 164 L CB 1.091 43.010 42.059 -0.234 0.000 1.295 164 L HN 0.435 nan 8.230 nan 0.000 0.438 165 K N 4.030 124.374 120.400 -0.093 0.000 2.543 165 K HA 0.489 4.803 4.320 -0.009 0.000 0.255 165 K C -1.494 175.076 176.600 -0.050 0.000 0.934 165 K CA -0.583 55.664 56.287 -0.066 0.000 0.810 165 K CB 2.338 34.813 32.500 -0.042 0.000 1.315 165 K HN 0.484 nan 8.250 nan 0.000 0.433 166 I N 4.327 124.871 120.570 -0.043 0.000 2.499 166 I HA 0.425 4.590 4.170 -0.009 0.000 0.296 166 I C -0.294 175.831 176.117 0.014 0.000 0.992 166 I CA -0.722 60.571 61.300 -0.012 0.000 1.297 166 I CB 0.610 38.607 38.000 -0.006 0.000 1.410 166 I HN 0.458 nan 8.210 nan 0.000 0.507 167 L N 2.350 123.612 121.223 0.064 0.000 2.963 167 L HA 0.692 5.027 4.340 -0.009 0.000 0.273 167 L C -1.484 175.447 176.870 0.101 0.000 1.078 167 L CA -0.735 54.108 54.840 0.006 0.000 0.970 167 L CB 1.282 43.264 42.059 -0.127 0.000 1.564 167 L HN 0.320 nan 8.230 nan 0.000 0.381 168 D N -0.548 119.819 120.400 -0.055 0.000 2.602 168 D HA 0.408 5.043 4.640 -0.009 0.000 0.245 168 D C -0.347 175.917 176.300 -0.060 0.000 1.325 168 D CA -0.264 53.748 54.000 0.019 0.000 0.952 168 D CB 1.192 41.924 40.800 -0.113 0.000 1.317 168 D HN 0.524 nan 8.370 nan 0.000 0.577 169 F N 2.040 121.986 119.950 -0.007 0.000 2.771 169 F HA 0.185 4.707 4.527 -0.009 0.000 0.299 169 F C 1.908 177.679 175.800 -0.049 0.000 1.177 169 F CA 1.055 59.037 58.000 -0.029 0.000 1.450 169 F CB -0.168 38.818 39.000 -0.024 0.000 1.114 169 F HN 0.606 nan 8.300 nan 0.000 0.587 184 A N 2.141 124.403 122.820 -0.931 0.000 2.537 184 A HA 0.363 4.678 4.320 -0.009 0.000 0.260 184 A C 1.779 179.162 177.584 -0.336 0.000 1.082 184 A CA 1.115 52.670 52.037 -0.802 0.000 0.765 184 A CB 0.501 18.666 19.000 -1.392 0.000 1.019 184 A HN 1.392 nan 8.150 nan 0.000 0.507 185 T N 1.927 116.407 114.554 -0.123 0.000 2.822 185 T HA -0.262 4.083 4.350 -0.009 0.000 0.270 185 T C 1.836 176.587 174.700 0.086 0.000 1.064 185 T CA 1.990 64.120 62.100 0.051 0.000 1.131 185 T CB -0.406 68.469 68.868 0.011 0.000 0.858 185 T HN 0.772 nan 8.240 nan 0.000 0.483 186 R N -0.550 119.913 120.500 -0.061 0.000 2.103 186 R HA -0.159 4.175 4.340 -0.009 0.000 0.234 186 R C 2.214 178.566 176.300 0.086 0.000 1.132 186 R CA 2.336 58.408 56.100 -0.045 0.000 0.925 186 R CB -0.720 29.531 30.300 -0.082 0.000 0.842 186 R HN 0.517 nan 8.270 nan 0.000 0.430 187 W N -0.204 121.089 121.300 -0.011 0.000 2.303 187 W HA -0.221 4.434 4.660 -0.009 0.000 0.287 187 W C 1.552 177.889 176.519 -0.303 0.000 1.213 187 W CA 0.962 58.192 57.345 -0.191 0.000 1.203 187 W CB -0.880 28.339 29.460 -0.401 0.000 1.136 187 W HN 0.366 nan 8.180 nan 0.000 0.547 188 Y N -1.125 119.377 120.300 0.337 0.000 2.444 188 Y HA 0.229 4.774 4.550 -0.009 0.000 0.249 188 Y C 1.388 177.474 175.900 0.311 0.000 1.134 188 Y CA -0.705 57.582 58.100 0.313 0.000 1.261 188 Y CB -0.488 38.088 38.460 0.194 0.000 1.143 188 Y HN -0.386 nan 8.280 nan 0.000 0.523 189 R N 2.350 123.005 120.500 0.259 0.000 2.489 189 R HA 0.412 4.747 4.340 -0.009 0.000 0.287 189 R C 0.139 176.357 176.300 -0.136 0.000 1.053 189 R CA 0.131 56.264 56.100 0.053 0.000 1.036 189 R CB 0.169 30.421 30.300 -0.080 0.000 0.966 189 R HN 0.218 nan 8.270 nan 0.000 0.432 190 A N 6.847 129.483 122.820 -0.307 0.000 2.448 190 A HA 0.239 4.554 4.320 -0.009 0.000 0.239 190 A C -1.568 175.568 177.584 -0.747 0.000 1.080 190 A CA -0.959 50.567 52.037 -0.852 0.000 0.779 190 A CB 0.005 18.685 19.000 -0.534 0.000 1.026 190 A HN 0.838 nan 8.150 nan 0.000 0.499 191 P HA -0.134 nan 4.420 nan 0.000 0.220 191 P C 0.994 177.910 177.300 -0.639 0.000 1.152 191 P CA 1.307 64.056 63.100 -0.585 0.000 0.812 191 P CB 0.051 31.466 31.700 -0.475 0.000 0.792 192 E N 0.804 120.520 120.200 -0.806 0.000 2.058 192 E HA -0.162 4.183 4.350 -0.009 0.000 0.194 192 E C 2.030 178.060 176.600 -0.950 0.000 0.997 192 E CA 1.224 56.803 56.400 -1.369 0.000 0.801 192 E CB -1.233 27.987 29.700 -0.801 0.000 0.746 192 E HN 0.209 nan 8.360 nan 0.000 0.450 193 I N 0.738 120.833 120.570 -0.792 0.000 2.394 193 I HA -0.108 4.057 4.170 -0.009 0.000 0.251 193 I C 2.656 178.490 176.117 -0.472 0.000 1.136 193 I CA 0.913 61.701 61.300 -0.853 0.000 1.425 193 I CB -0.772 36.762 38.000 -0.776 0.000 1.079 193 I HN 0.133 nan 8.210 nan 0.000 0.425 194 M N 0.141 119.485 119.600 -0.427 0.000 2.254 194 M HA -0.101 4.374 4.480 -0.009 0.000 0.265 194 M C 2.003 178.212 176.300 -0.152 0.000 1.066 194 M CA 1.468 56.579 55.300 -0.315 0.000 1.123 194 M CB 0.194 32.544 32.600 -0.418 0.000 1.388 194 M HN 0.174 nan 8.290 nan 0.000 0.425 195 L N -1.628 119.485 121.223 -0.183 0.000 2.463 195 L HA 0.157 4.492 4.340 -0.009 0.000 0.219 195 L C 0.261 177.165 176.870 0.056 0.000 1.088 195 L CA -0.152 54.699 54.840 0.017 0.000 0.849 195 L CB -0.466 41.724 42.059 0.217 0.000 1.012 195 L HN 0.409 nan 8.230 nan 0.000 0.468 196 N N -0.229 118.381 118.700 -0.151 0.000 3.886 196 N HA -0.215 4.520 4.740 -0.009 0.000 0.294 196 N C -0.595 175.071 175.510 0.260 0.000 2.109 196 N CA 0.218 53.308 53.050 0.067 0.000 2.630 196 N CB -0.175 38.400 38.487 0.146 0.000 0.502 196 N HN 0.243 nan 8.380 nan 0.000 0.624 197 W N 4.715 126.074 121.300 0.099 0.000 2.304 197 W HA 0.341 4.999 4.660 -0.003 0.000 0.326 197 W C 0.846 177.264 176.519 -0.169 0.000 0.920 197 W CA -0.286 57.033 57.345 -0.043 0.000 1.518 197 W CB -0.682 28.760 29.460 -0.030 0.000 1.112 197 W HN 0.556 nan 8.180 nan 0.000 0.528 198 M N -0.572 118.905 119.600 -0.205 0.000 2.835 198 M HA -0.290 4.185 4.480 -0.009 0.000 0.161 198 M C -0.894 175.132 176.300 -0.457 0.000 0.676 198 M CA 1.797 56.911 55.300 -0.310 0.000 0.607 198 M CB -2.266 30.369 32.600 0.058 0.000 2.212 198 M HN 0.173 nan 8.290 nan 0.000 0.291 199 H N -0.647 117.997 119.070 -0.711 0.000 2.541 199 H HA 0.586 5.138 4.556 -0.006 0.000 0.246 199 H C -0.192 174.922 175.328 -0.356 0.000 1.341 199 H CA -0.327 55.466 56.048 -0.426 0.000 1.469 199 H CB 0.072 29.749 29.762 -0.142 0.000 1.472 199 H HN 0.201 nan 8.280 nan 0.000 0.503 200 Y N 0.247 120.558 120.300 0.018 0.000 2.956 200 Y HA 0.430 4.975 4.550 -0.008 0.000 0.381 200 Y C 1.094 176.975 175.900 -0.033 0.000 1.244 200 Y CA -0.918 57.162 58.100 -0.033 0.000 1.291 200 Y CB 0.495 38.894 38.460 -0.103 0.000 1.454 200 Y HN 0.482 nan 8.280 nan 0.000 0.797 201 N N -1.926 116.879 118.700 0.174 0.000 3.395 201 N HA 0.033 4.768 4.740 -0.009 0.000 0.293 201 N C -0.427 175.069 175.510 -0.023 0.000 1.489 201 N CA -0.608 52.468 53.050 0.044 0.000 0.871 201 N CB 0.718 39.226 38.487 0.035 0.000 1.649 201 N HN 0.565 nan 8.380 nan 0.000 0.501 202 Q N -0.365 119.357 119.800 -0.131 0.000 2.291 202 Q HA -0.035 4.300 4.340 -0.009 0.000 0.205 202 Q C 1.030 176.951 176.000 -0.132 0.000 0.970 202 Q CA 1.931 57.536 55.803 -0.330 0.000 0.876 202 Q CB -0.405 27.885 28.738 -0.746 0.000 0.935 202 Q HN 0.843 nan 8.270 nan 0.000 0.455 203 T N -2.336 112.217 114.554 -0.002 0.000 3.308 203 T HA 0.045 4.390 4.350 -0.009 0.000 0.255 203 T C 1.583 176.368 174.700 0.142 0.000 1.162 203 T CA 0.125 62.290 62.100 0.108 0.000 1.031 203 T CB -0.116 68.822 68.868 0.116 0.000 0.973 203 T HN -0.019 nan 8.240 nan 0.000 0.544 204 V N 1.639 121.601 119.914 0.079 0.000 2.453 204 V HA -0.098 4.017 4.120 -0.009 0.000 0.247 204 V C 2.506 178.691 176.094 0.151 0.000 1.048 204 V CA 1.748 64.077 62.300 0.048 0.000 1.049 204 V CB -0.365 31.413 31.823 -0.074 0.000 0.672 204 V HN 0.488 nan 8.190 nan 0.000 0.457 205 D N 0.056 120.558 120.400 0.171 0.000 2.117 205 D HA -0.099 4.536 4.640 -0.009 0.000 0.198 205 D C 2.156 178.563 176.300 0.179 0.000 0.982 205 D CA 1.030 55.145 54.000 0.192 0.000 0.828 205 D CB -0.088 40.882 40.800 0.284 0.000 0.967 205 D HN 0.247 nan 8.370 nan 0.000 0.464 206 I N 0.725 121.417 120.570 0.202 0.000 2.208 206 I HA -0.239 3.926 4.170 -0.009 0.000 0.245 206 I C 2.404 178.611 176.117 0.150 0.000 1.097 206 I CA 0.759 62.149 61.300 0.149 0.000 1.363 206 I CB -1.126 36.966 38.000 0.153 0.000 1.051 206 I HN 0.294 nan 8.210 nan 0.000 0.413 207 W N 2.413 123.758 121.300 0.076 0.000 2.318 207 W HA -0.260 4.396 4.660 -0.007 0.000 0.313 207 W C 2.526 179.116 176.519 0.118 0.000 1.221 207 W CA 2.119 59.521 57.345 0.095 0.000 1.266 207 W CB -0.433 29.073 29.460 0.076 0.000 1.150 207 W HN 0.143 nan 8.180 nan 0.000 0.496 208 S N 0.795 116.687 115.700 0.321 0.000 2.382 208 S HA -0.183 4.282 4.470 -0.009 0.000 0.228 208 S C 1.888 176.557 174.600 0.115 0.000 1.027 208 S CA 1.560 59.923 58.200 0.272 0.000 0.991 208 S CB -0.860 62.466 63.200 0.210 0.000 0.823 208 S HN 0.135 nan 8.310 nan 0.000 0.469 209 V N 1.957 121.896 119.914 0.042 0.000 2.407 209 V HA -0.158 3.957 4.120 -0.009 0.000 0.248 209 V C 2.627 178.698 176.094 -0.039 0.000 1.055 209 V CA 1.944 64.240 62.300 -0.006 0.000 1.049 209 V CB -1.465 30.353 31.823 -0.009 0.000 0.662 209 V HN 0.610 nan 8.190 nan 0.000 0.455 210 G N -1.538 107.194 108.800 -0.112 0.000 2.422 210 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.218 210 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.218 210 G C 1.680 176.462 174.900 -0.196 0.000 1.146 210 G CA 1.241 46.220 45.100 -0.201 0.000 0.769 210 G HN 0.551 nan 8.290 nan 0.000 0.547 211 C N 0.092 119.311 119.300 -0.135 0.000 2.450 211 C HA 0.177 4.631 4.460 -0.009 0.000 0.279 211 C C 2.789 177.837 174.990 0.096 0.000 1.335 211 C CA 0.172 59.163 59.018 -0.045 0.000 1.749 211 C CB -0.821 26.992 27.740 0.121 0.000 1.963 211 C HN 0.463 nan 8.230 nan 0.000 0.501 212 I N 0.353 121.012 120.570 0.150 0.000 2.235 212 I HA -0.218 3.947 4.170 -0.009 0.000 0.241 212 I C 2.618 178.752 176.117 0.029 0.000 1.085 212 I CA 1.480 62.853 61.300 0.121 0.000 1.378 212 I CB -0.508 37.506 38.000 0.023 0.000 1.076 212 I HN 0.288 nan 8.210 nan 0.000 0.415 213 M N 1.146 120.737 119.600 -0.015 0.000 2.088 213 M HA -0.309 4.166 4.480 -0.009 0.000 0.256 213 M C 2.418 178.654 176.300 -0.107 0.000 1.071 213 M CA 2.608 57.883 55.300 -0.042 0.000 1.097 213 M CB -0.232 32.326 32.600 -0.070 0.000 1.315 213 M HN 0.270 nan 8.290 nan 0.000 0.406 214 A N -0.413 122.296 122.820 -0.185 0.000 1.948 214 A HA -0.273 4.042 4.320 -0.009 0.000 0.220 214 A C 1.977 179.524 177.584 -0.061 0.000 1.177 214 A CA 2.224 54.123 52.037 -0.230 0.000 0.636 214 A CB -1.039 17.842 19.000 -0.199 0.000 0.815 214 A HN 0.770 nan 8.150 nan 0.000 0.449 215 E N -0.371 119.810 120.200 -0.031 0.000 2.106 215 E HA -0.113 4.232 4.350 -0.009 0.000 0.192 215 E C 1.912 178.522 176.600 0.017 0.000 0.984 215 E CA 0.860 57.263 56.400 0.005 0.000 0.806 215 E CB -0.159 29.581 29.700 0.067 0.000 0.750 215 E HN 0.672 nan 8.360 nan 0.000 0.458 216 L N 0.372 121.607 121.223 0.020 0.000 2.056 216 L HA -0.161 4.174 4.340 -0.009 0.000 0.207 216 L C 2.465 179.353 176.870 0.030 0.000 1.078 216 L CA 0.722 55.582 54.840 0.034 0.000 0.749 216 L CB -0.364 41.727 42.059 0.052 0.000 0.901 216 L HN 0.228 nan 8.230 nan 0.000 0.433 217 L N -0.430 120.800 121.223 0.011 0.000 2.093 217 L HA -0.161 4.173 4.340 -0.009 0.000 0.208 217 L C 2.713 179.601 176.870 0.030 0.000 1.085 217 L CA 1.902 56.750 54.840 0.013 0.000 0.755 217 L CB -0.852 41.180 42.059 -0.045 0.000 0.904 217 L HN 0.454 nan 8.230 nan 0.000 0.435 218 T N -4.632 109.944 114.554 0.036 0.000 3.040 218 T HA 0.245 4.590 4.350 -0.009 0.000 0.252 218 T C 1.591 176.293 174.700 0.002 0.000 1.064 218 T CA 0.644 62.762 62.100 0.031 0.000 1.110 218 T CB 0.753 69.645 68.868 0.040 0.000 0.921 218 T HN 0.443 nan 8.240 nan 0.000 0.480 219 G N 2.532 111.334 108.800 0.003 0.000 2.253 219 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.251 219 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.251 219 G C 0.239 175.129 174.900 -0.017 0.000 0.998 219 G CA 0.138 45.237 45.100 -0.002 0.000 0.621 219 G HN 0.981 nan 8.290 nan 0.000 0.524 220 R N 0.335 120.811 120.500 -0.040 0.000 2.711 220 R HA 0.668 5.003 4.340 -0.009 0.000 0.284 220 R C -0.609 175.620 176.300 -0.118 0.000 0.968 220 R CA -0.405 55.647 56.100 -0.080 0.000 0.924 220 R CB 0.850 31.092 30.300 -0.096 0.000 1.162 220 R HN 0.020 nan 8.270 nan 0.000 0.465 221 T N 3.311 117.758 114.554 -0.178 0.000 2.871 221 T HA -0.034 4.311 4.350 -0.009 0.000 0.296 221 T C 1.333 175.832 174.700 -0.334 0.000 0.998 221 T CA -0.199 61.739 62.100 -0.269 0.000 1.162 221 T CB 0.443 69.022 68.868 -0.483 0.000 0.947 221 T HN 0.529 nan 8.240 nan 0.000 0.536 222 L N 4.042 125.035 121.223 -0.384 0.000 2.017 222 L HA 0.174 4.509 4.340 -0.009 0.000 0.208 222 L C 0.461 176.926 176.870 -0.675 0.000 1.073 222 L CA 1.756 56.230 54.840 -0.610 0.000 0.745 222 L CB -0.155 41.405 42.059 -0.831 0.000 0.894 222 L HN 0.697 nan 8.230 nan 0.000 0.432 223 F N 0.985 120.800 119.950 -0.225 0.000 2.550 223 F HA 0.359 4.881 4.527 -0.007 0.000 0.348 223 F C -1.975 173.613 175.800 -0.353 0.000 1.219 223 F CA -1.635 56.253 58.000 -0.187 0.000 1.203 223 F CB 0.760 39.739 39.000 -0.036 0.000 1.436 223 F HN 0.009 nan 8.300 nan 0.000 0.541 224 P HA 0.104 nan 4.420 nan 0.000 0.218 224 P C 0.700 177.837 177.300 -0.272 0.000 1.793 224 P CA 0.278 62.849 63.100 -0.881 0.000 0.941 224 P CB 0.133 31.331 31.700 -0.837 0.000 1.919 225 G N 1.136 109.979 108.800 0.072 0.000 2.750 225 G HA2 0.154 4.109 3.960 -0.009 0.000 0.250 225 G HA3 0.154 4.109 3.960 -0.009 0.000 0.250 225 G C 1.063 176.160 174.900 0.329 0.000 1.230 225 G CA 0.215 45.437 45.100 0.203 0.000 0.883 225 G HN 0.323 nan 8.290 nan 0.000 0.573 226 T N -3.371 111.313 114.554 0.217 0.000 2.990 226 T HA 0.237 4.582 4.350 -0.009 0.000 0.249 226 T C 0.366 175.162 174.700 0.161 0.000 1.039 226 T CA 0.901 63.119 62.100 0.197 0.000 1.036 226 T CB 0.127 69.073 68.868 0.130 0.000 0.994 226 T HN 0.680 nan 8.240 nan 0.000 0.489 227 D N -0.383 120.114 120.400 0.162 0.000 2.768 227 D HA 0.174 4.809 4.640 -0.009 0.000 0.327 227 D C -0.243 176.197 176.300 0.233 0.000 1.302 227 D CA -0.604 53.499 54.000 0.171 0.000 0.897 227 D CB 0.508 41.366 40.800 0.097 0.000 1.420 227 D HN -0.116 nan 8.370 nan 0.000 0.494 228 H N -0.349 118.724 119.070 0.004 0.000 2.491 228 H HA 0.083 4.633 4.556 -0.009 0.000 0.290 228 H C 1.718 177.031 175.328 -0.025 0.000 1.050 228 H CA 0.745 56.781 56.048 -0.019 0.000 1.309 228 H CB 0.112 29.845 29.762 -0.049 0.000 1.392 228 H HN 0.281 nan 8.280 nan 0.000 0.554 229 I N -0.074 120.563 120.570 0.112 0.000 2.333 229 I HA -0.150 4.015 4.170 -0.009 0.000 0.246 229 I C 2.032 178.207 176.117 0.097 0.000 1.106 229 I CA 1.048 62.397 61.300 0.081 0.000 1.411 229 I CB -0.752 37.302 38.000 0.089 0.000 1.082 229 I HN 0.190 nan 8.210 nan 0.000 0.420 230 D N 0.518 120.974 120.400 0.094 0.000 2.097 230 D HA -0.199 4.436 4.640 -0.009 0.000 0.195 230 D C 2.199 178.536 176.300 0.061 0.000 0.989 230 D CA 1.204 55.253 54.000 0.082 0.000 0.827 230 D CB 0.141 40.998 40.800 0.094 0.000 0.966 230 D HN 0.085 nan 8.370 nan 0.000 0.456 231 Q N -0.119 119.718 119.800 0.063 0.000 2.062 231 Q HA -0.172 4.163 4.340 -0.009 0.000 0.209 231 Q C 2.233 178.191 176.000 -0.071 0.000 0.996 231 Q CA 0.801 56.614 55.803 0.017 0.000 0.859 231 Q CB -0.701 28.031 28.738 -0.010 0.000 0.920 231 Q HN 0.358 nan 8.270 nan 0.000 0.415 232 L N 1.121 122.315 121.223 -0.048 0.000 2.042 232 L HA -0.220 4.115 4.340 -0.009 0.000 0.210 232 L C 2.227 179.080 176.870 -0.028 0.000 1.076 232 L CA 1.813 56.626 54.840 -0.045 0.000 0.749 232 L CB -0.698 41.387 42.059 0.043 0.000 0.893 232 L HN 0.273 nan 8.230 nan 0.000 0.432 233 K N -0.878 119.534 120.400 0.020 0.000 2.032 233 K HA -0.223 4.092 4.320 -0.009 0.000 0.209 233 K C 1.955 178.539 176.600 -0.027 0.000 1.048 233 K CA 1.036 57.335 56.287 0.020 0.000 0.927 233 K CB -0.208 32.318 32.500 0.042 0.000 0.712 233 K HN 0.111 nan 8.250 nan 0.000 0.441 234 L N 1.199 122.391 121.223 -0.052 0.000 2.012 234 L HA -0.180 4.155 4.340 -0.009 0.000 0.210 234 L C 2.171 178.863 176.870 -0.296 0.000 1.073 234 L CA 1.616 56.418 54.840 -0.063 0.000 0.748 234 L CB -0.621 41.450 42.059 0.020 0.000 0.891 234 L HN 0.205 nan 8.230 nan 0.000 0.431 235 I N -1.501 118.722 120.570 -0.578 0.000 2.226 235 I HA -0.299 3.866 4.170 -0.009 0.000 0.245 235 I C 2.174 178.179 176.117 -0.185 0.000 1.100 235 I CA 0.756 61.616 61.300 -0.735 0.000 1.374 235 I CB -0.259 37.454 38.000 -0.477 0.000 1.057 235 I HN 0.195 nan 8.210 nan 0.000 0.413 236 L N 0.274 121.449 121.223 -0.080 0.000 2.156 236 L HA -0.100 4.235 4.340 -0.009 0.000 0.208 236 L C 2.450 179.346 176.870 0.043 0.000 1.095 236 L CA 1.501 56.353 54.840 0.019 0.000 0.770 236 L CB -1.077 40.996 42.059 0.024 0.000 0.914 236 L HN 0.155 nan 8.230 nan 0.000 0.439 237 R N -0.813 119.701 120.500 0.024 0.000 2.293 237 R HA -0.111 4.224 4.340 -0.009 0.000 0.219 237 R C 1.975 178.316 176.300 0.068 0.000 1.091 237 R CA 0.815 56.939 56.100 0.040 0.000 1.004 237 R CB 0.108 30.425 30.300 0.029 0.000 0.865 237 R HN 0.350 nan 8.270 nan 0.000 0.469 238 L N -0.376 120.916 121.223 0.115 0.000 2.435 238 L HA 0.013 4.348 4.340 -0.009 0.000 0.195 238 L C 1.897 178.923 176.870 0.261 0.000 1.072 238 L CA 0.559 55.491 54.840 0.153 0.000 0.833 238 L CB 0.184 42.396 42.059 0.255 0.000 1.081 238 L HN 0.116 nan 8.230 nan 0.000 0.485 239 V N -1.881 118.211 119.914 0.295 0.000 3.406 239 V HA 0.420 4.535 4.120 -0.009 0.000 0.263 239 V C 0.887 177.106 176.094 0.208 0.000 1.172 239 V CA 0.419 62.921 62.300 0.337 0.000 1.140 239 V CB -0.944 31.111 31.823 0.386 0.000 0.784 239 V HN 0.545 nan 8.190 nan 0.000 0.467 240 G N 0.158 109.047 108.800 0.148 0.000 2.781 240 G HA2 -0.140 3.815 3.960 -0.009 0.000 0.683 240 G HA3 -0.140 3.815 3.960 -0.009 0.000 0.683 240 G C -0.359 174.591 174.900 0.084 0.000 1.390 240 G CA -0.339 44.821 45.100 0.101 0.000 0.850 240 G HN 0.643 nan 8.290 nan 0.000 0.557 241 T N 3.018 117.607 114.554 0.057 0.000 2.907 241 T HA 0.500 4.845 4.350 -0.009 0.000 0.298 241 T C -1.520 173.209 174.700 0.048 0.000 1.017 241 T CA -0.026 62.100 62.100 0.045 0.000 1.118 241 T CB 0.864 69.745 68.868 0.021 0.000 0.948 241 T HN 0.617 nan 8.240 nan 0.000 0.531 242 P HA 0.235 nan 4.420 nan 0.000 0.264 242 P C 0.223 177.538 177.300 0.025 0.000 1.179 242 P CA 0.003 63.129 63.100 0.043 0.000 0.763 242 P CB 0.332 32.051 31.700 0.031 0.000 0.806 243 G N 0.700 109.516 108.800 0.027 0.000 2.521 243 G HA2 0.446 4.401 3.960 -0.009 0.000 0.323 243 G HA3 0.446 4.401 3.960 -0.009 0.000 0.323 243 G C 0.999 175.903 174.900 0.006 0.000 1.211 243 G CA -0.143 44.968 45.100 0.017 0.000 0.979 243 G HN 0.498 nan 8.290 nan 0.000 0.490 244 A N -0.241 122.580 122.820 0.002 0.000 1.894 244 A HA -0.246 4.069 4.320 -0.009 0.000 0.220 244 A C 2.092 179.673 177.584 -0.006 0.000 1.237 244 A CA 2.619 54.653 52.037 -0.005 0.000 0.660 244 A CB -0.938 18.061 19.000 -0.003 0.000 0.835 244 A HN 0.848 nan 8.150 nan 0.000 0.461 245 E N -0.851 119.352 120.200 0.005 0.000 2.058 245 E HA -0.196 4.149 4.350 -0.009 0.000 0.194 245 E C 1.917 178.523 176.600 0.009 0.000 0.997 245 E CA 1.421 57.826 56.400 0.009 0.000 0.801 245 E CB -0.211 29.500 29.700 0.019 0.000 0.746 245 E HN 0.493 nan 8.360 nan 0.000 0.450 246 L N 0.730 121.963 121.223 0.016 0.000 2.240 246 L HA -0.025 4.310 4.340 -0.009 0.000 0.211 246 L C 2.124 178.979 176.870 -0.026 0.000 1.106 246 L CA 0.930 55.782 54.840 0.020 0.000 0.793 246 L CB -0.476 41.613 42.059 0.051 0.000 0.927 246 L HN 0.331 nan 8.230 nan 0.000 0.446 247 L N 0.916 122.119 121.223 -0.034 0.000 2.217 247 L HA -0.123 4.212 4.340 -0.009 0.000 0.211 247 L C 2.388 179.207 176.870 -0.085 0.000 1.107 247 L CA 1.508 56.308 54.840 -0.066 0.000 0.783 247 L CB -0.445 41.588 42.059 -0.044 0.000 0.919 247 L HN 0.363 nan 8.230 nan 0.000 0.442 248 K N -1.731 118.633 120.400 -0.060 0.000 2.437 248 K HA 0.069 4.384 4.320 -0.009 0.000 0.198 248 K C 1.035 177.593 176.600 -0.069 0.000 1.024 248 K CA 0.321 56.572 56.287 -0.061 0.000 1.148 248 K CB 0.014 32.491 32.500 -0.038 0.000 0.860 248 K HN 0.167 nan 8.250 nan 0.000 0.515 249 K N 0.866 121.216 120.400 -0.084 0.000 2.374 249 K HA 0.266 4.581 4.320 -0.009 0.000 0.202 249 K C -0.133 176.371 176.600 -0.160 0.000 1.040 249 K CA -0.151 56.090 56.287 -0.077 0.000 1.085 249 K CB 0.635 33.126 32.500 -0.015 0.000 0.873 249 K HN 0.152 nan 8.250 nan 0.000 0.539 250 I N 2.463 122.876 120.570 -0.263 0.000 2.301 250 I HA -0.043 4.122 4.170 -0.009 0.000 0.292 250 I C 1.543 177.469 176.117 -0.319 0.000 1.046 250 I CA -0.190 60.833 61.300 -0.462 0.000 1.282 250 I CB 1.479 39.117 38.000 -0.603 0.000 1.409 250 I HN 0.124 nan 8.210 nan 0.000 0.484 251 S N 3.850 119.380 115.700 -0.283 0.000 2.335 251 S HA -0.104 4.361 4.470 -0.009 0.000 0.216 251 S C 1.096 175.593 174.600 -0.171 0.000 1.032 251 S CA 0.446 58.534 58.200 -0.187 0.000 1.000 251 S CB -0.519 62.589 63.200 -0.153 0.000 0.928 251 S HN 0.704 nan 8.310 nan 0.000 0.434 252 S N 2.165 117.755 115.700 -0.183 0.000 2.555 252 S HA 0.166 4.631 4.470 -0.009 0.000 0.293 252 S C 0.691 175.215 174.600 -0.127 0.000 1.248 252 S CA -0.448 57.679 58.200 -0.121 0.000 1.096 252 S CB 0.423 63.584 63.200 -0.065 0.000 0.881 252 S HN 0.321 nan 8.310 nan 0.000 0.498 253 E N 3.248 123.401 120.200 -0.079 0.000 2.150 253 E HA -0.111 4.234 4.350 -0.009 0.000 0.193 253 E C 2.314 178.893 176.600 -0.036 0.000 0.985 253 E CA 1.434 57.797 56.400 -0.062 0.000 0.814 253 E CB -0.719 28.956 29.700 -0.042 0.000 0.752 253 E HN 0.946 nan 8.360 nan 0.000 0.466 254 S N 1.135 116.823 115.700 -0.019 0.000 2.365 254 S HA -0.212 4.253 4.470 -0.009 0.000 0.225 254 S C 2.214 176.834 174.600 0.033 0.000 1.039 254 S CA 1.518 59.725 58.200 0.012 0.000 1.033 254 S CB -0.452 62.757 63.200 0.015 0.000 0.887 254 S HN 0.309 nan 8.310 nan 0.000 0.447 255 A N 1.795 124.614 122.820 -0.001 0.000 1.930 255 A HA 0.126 4.441 4.320 -0.009 0.000 0.215 255 A C 2.269 179.858 177.584 0.008 0.000 1.176 255 A CA 1.198 53.246 52.037 0.019 0.000 0.632 255 A CB -0.639 18.338 19.000 -0.038 0.000 0.819 255 A HN 0.476 nan 8.150 nan 0.000 0.445 256 R N 0.259 120.712 120.500 -0.078 0.000 2.103 256 R HA -0.168 4.167 4.340 -0.009 0.000 0.242 256 R C 1.832 178.120 176.300 -0.019 0.000 1.142 256 R CA 2.026 58.076 56.100 -0.083 0.000 0.960 256 R CB -0.240 29.996 30.300 -0.107 0.000 0.858 256 R HN 0.588 nan 8.270 nan 0.000 0.439 257 N N -0.584 118.122 118.700 0.011 0.000 2.135 257 N HA -0.207 4.528 4.740 -0.009 0.000 0.186 257 N C 1.577 177.120 175.510 0.055 0.000 1.027 257 N CA 1.309 54.374 53.050 0.024 0.000 0.849 257 N CB -0.638 37.866 38.487 0.029 0.000 1.002 257 N HN 0.284 nan 8.380 nan 0.000 0.425 258 Y N 2.263 122.551 120.300 -0.019 0.000 2.097 258 Y HA -0.168 4.375 4.550 -0.011 0.000 0.282 258 Y C 2.312 178.208 175.900 -0.007 0.000 1.152 258 Y CA 1.431 59.528 58.100 -0.004 0.000 1.136 258 Y CB -0.295 38.172 38.460 0.012 0.000 0.975 258 Y HN -0.088 nan 8.280 nan 0.000 0.498 259 I N 0.662 121.324 120.570 0.153 0.000 2.151 259 I HA -0.358 3.807 4.170 -0.009 0.000 0.243 259 I C 2.099 178.188 176.117 -0.047 0.000 1.080 259 I CA 1.845 63.178 61.300 0.055 0.000 1.339 259 I CB -1.433 36.599 38.000 0.054 0.000 1.039 259 I HN 0.471 nan 8.210 nan 0.000 0.409 260 Q N 0.209 119.985 119.800 -0.040 0.000 2.488 260 Q HA -0.093 4.242 4.340 -0.009 0.000 0.211 260 Q C 2.118 178.073 176.000 -0.075 0.000 0.967 260 Q CA 1.332 57.105 55.803 -0.050 0.000 0.926 260 Q CB 0.058 28.773 28.738 -0.038 0.000 0.992 260 Q HN 0.644 nan 8.270 nan 0.000 0.506 261 S N 0.330 115.957 115.700 -0.121 0.000 2.432 261 S HA 0.048 4.513 4.470 -0.009 0.000 0.203 261 S C 1.385 175.874 174.600 -0.184 0.000 0.987 261 S CA -0.172 57.942 58.200 -0.144 0.000 0.908 261 S CB -0.522 62.577 63.200 -0.169 0.000 0.883 261 S HN 0.266 nan 8.310 nan 0.000 0.577 262 L N 2.595 123.626 121.223 -0.320 0.000 3.163 262 L HA 0.201 4.536 4.340 -0.009 0.000 0.261 262 L C 1.348 178.124 176.870 -0.156 0.000 1.313 262 L CA 0.094 54.765 54.840 -0.282 0.000 1.111 262 L CB -1.027 40.749 42.059 -0.472 0.000 1.511 262 L HN 0.508 nan 8.230 nan 0.000 0.419 263 A N 0.689 123.446 122.820 -0.106 0.000 2.324 263 A HA 0.051 4.366 4.320 -0.009 0.000 0.240 263 A C 0.727 178.287 177.584 -0.040 0.000 1.347 263 A CA -0.002 52.001 52.037 -0.057 0.000 1.036 263 A CB -0.300 18.674 19.000 -0.044 0.000 0.917 263 A HN 0.542 nan 8.150 nan 0.000 0.519 264 Q N 0.354 120.126 119.800 -0.047 0.000 2.454 264 Q HA 0.617 4.952 4.340 -0.009 0.000 0.255 264 Q C -1.093 174.894 176.000 -0.021 0.000 1.034 264 Q CA -0.053 55.732 55.803 -0.031 0.000 0.736 264 Q CB 0.976 29.692 28.738 -0.037 0.000 1.210 264 Q HN 0.385 nan 8.270 nan 0.000 0.500 265 M N 2.703 122.299 119.600 -0.007 0.000 2.380 265 M HA 0.223 4.698 4.480 -0.009 0.000 0.202 265 M C -2.753 173.554 176.300 0.010 0.000 0.975 265 M CA -1.072 54.229 55.300 0.002 0.000 0.971 265 M CB 2.399 35.003 32.600 0.006 0.000 2.685 265 M HN 0.075 nan 8.290 nan 0.000 0.431 266 P HA -0.059 nan 4.420 nan 0.000 0.237 266 P C -0.432 176.879 177.300 0.018 0.000 1.149 266 P CA 0.697 63.803 63.100 0.010 0.000 1.254 266 P CB -0.142 31.560 31.700 0.003 0.000 1.382 267 K N 2.532 122.952 120.400 0.032 0.000 2.168 267 K HA 0.290 4.604 4.320 -0.009 0.000 0.244 267 K C 0.627 177.257 176.600 0.049 0.000 1.065 267 K CA 0.071 56.391 56.287 0.054 0.000 0.808 267 K CB 0.242 32.787 32.500 0.074 0.000 1.080 267 K HN 0.216 nan 8.250 nan 0.000 0.526 268 M N -0.108 119.539 119.600 0.079 0.000 2.948 268 M HA 0.261 4.736 4.480 -0.009 0.000 0.278 268 M C -1.354 175.036 176.300 0.149 0.000 1.293 268 M CA -1.081 54.257 55.300 0.063 0.000 0.777 268 M CB 2.058 34.645 32.600 -0.020 0.000 1.713 268 M HN 0.743 nan 8.290 nan 0.000 0.444 269 N N 0.786 119.568 118.700 0.137 0.000 2.617 269 N HA 0.252 4.987 4.740 -0.009 0.000 0.263 269 N C -0.240 175.432 175.510 0.271 0.000 1.074 269 N CA -0.345 52.838 53.050 0.221 0.000 0.841 269 N CB 0.722 39.280 38.487 0.118 0.000 1.221 269 N HN 0.492 nan 8.380 nan 0.000 0.529 270 F N 1.947 121.930 119.950 0.055 0.000 2.071 270 F HA -0.389 4.133 4.527 -0.009 0.000 0.291 270 F C 2.575 178.463 175.800 0.146 0.000 1.070 270 F CA 2.282 60.364 58.000 0.137 0.000 1.262 270 F CB -1.062 38.066 39.000 0.213 0.000 0.983 270 F HN 0.634 nan 8.300 nan 0.000 0.493 271 A N -0.551 122.438 122.820 0.282 0.000 2.032 271 A HA -0.277 4.038 4.320 -0.009 0.000 0.221 271 A C 2.251 179.894 177.584 0.098 0.000 1.165 271 A CA 2.069 54.207 52.037 0.169 0.000 0.645 271 A CB -0.848 18.218 19.000 0.110 0.000 0.807 271 A HN 0.578 nan 8.150 nan 0.000 0.453 272 N N 0.132 118.862 118.700 0.050 0.000 2.245 272 N HA -0.098 4.636 4.740 -0.009 0.000 0.185 272 N C 1.633 177.065 175.510 -0.129 0.000 1.036 272 N CA 1.780 54.815 53.050 -0.024 0.000 0.857 272 N CB -0.365 38.105 38.487 -0.028 0.000 1.015 272 N HN 0.181 nan 8.380 nan 0.000 0.436 273 V N 0.631 120.383 119.914 -0.269 0.000 2.439 273 V HA -0.186 3.928 4.120 -0.009 0.000 0.253 273 V C 0.619 176.260 176.094 -0.754 0.000 1.074 273 V CA 1.417 63.352 62.300 -0.609 0.000 1.076 273 V CB -0.788 30.433 31.823 -1.003 0.000 0.664 273 V HN 0.228 nan 8.190 nan 0.000 0.461 274 F N 0.444 120.330 119.950 -0.106 0.000 2.664 274 F HA 0.489 5.011 4.527 -0.009 0.000 0.322 274 F C 0.148 175.919 175.800 -0.049 0.000 1.324 274 F CA -1.344 56.602 58.000 -0.090 0.000 1.154 274 F CB -0.122 38.821 39.000 -0.094 0.000 1.236 274 F HN -0.040 nan 8.300 nan 0.000 0.532 275 I N -0.441 120.159 120.570 0.050 0.000 2.683 275 I HA 0.511 4.676 4.170 -0.009 0.000 0.286 275 I C 1.212 177.358 176.117 0.047 0.000 1.175 275 I CA -0.465 60.859 61.300 0.039 0.000 1.429 275 I CB -0.235 37.765 38.000 0.000 0.000 1.371 275 I HN 0.564 nan 8.210 nan 0.000 0.569 276 G N 2.801 111.629 108.800 0.045 0.000 2.176 276 G HA2 -0.052 3.903 3.960 -0.009 0.000 0.253 276 G HA3 -0.052 3.903 3.960 -0.009 0.000 0.253 276 G C 0.357 175.284 174.900 0.044 0.000 0.979 276 G CA 0.097 45.220 45.100 0.038 0.000 0.641 276 G HN 1.307 nan 8.290 nan 0.000 0.530 277 A N -0.214 122.638 122.820 0.055 0.000 2.271 277 A HA 0.646 4.961 4.320 -0.009 0.000 0.288 277 A C 0.675 178.274 177.584 0.025 0.000 1.094 277 A CA 0.163 52.222 52.037 0.036 0.000 0.828 277 A CB 0.328 19.338 19.000 0.017 0.000 1.091 277 A HN 0.660 nan 8.150 nan 0.000 0.493 278 N N 1.514 120.231 118.700 0.029 0.000 2.365 278 N HA -0.004 4.730 4.740 -0.009 0.000 0.265 278 N C -1.388 174.117 175.510 -0.008 0.000 1.288 278 N CA -1.267 51.813 53.050 0.051 0.000 0.869 278 N CB 0.824 39.410 38.487 0.166 0.000 1.071 278 N HN 0.307 nan 8.380 nan 0.000 0.480 279 P HA -0.158 nan 4.420 nan 0.000 0.221 279 P C 1.483 178.778 177.300 -0.008 0.000 1.145 279 P CA 1.052 64.157 63.100 0.008 0.000 0.795 279 P CB 0.379 32.094 31.700 0.024 0.000 0.775 280 L N -0.800 120.429 121.223 0.010 0.000 2.109 280 L HA -0.064 4.270 4.340 -0.009 0.000 0.207 280 L C 2.798 179.575 176.870 -0.155 0.000 1.086 280 L CA 1.275 56.142 54.840 0.046 0.000 0.760 280 L CB -1.024 41.133 42.059 0.163 0.000 0.910 280 L HN -0.050 nan 8.230 nan 0.000 0.437 281 A N 0.286 122.831 122.820 -0.459 0.000 1.873 281 A HA -0.166 4.149 4.320 -0.009 0.000 0.215 281 A C 2.282 179.561 177.584 -0.508 0.000 1.186 281 A CA 1.821 53.305 52.037 -0.922 0.000 0.616 281 A CB -0.910 17.615 19.000 -0.792 0.000 0.823 281 A HN 0.304 nan 8.150 nan 0.000 0.442 282 V N -1.452 118.298 119.914 -0.274 0.000 2.913 282 V HA -0.161 3.954 4.120 -0.009 0.000 0.260 282 V C 1.713 177.752 176.094 -0.091 0.000 1.098 282 V CA 2.680 64.892 62.300 -0.146 0.000 1.121 282 V CB -0.798 31.049 31.823 0.041 0.000 0.714 282 V HN 0.538 nan 8.190 nan 0.000 0.487 283 D N 0.036 120.373 120.400 -0.105 0.000 2.091 283 D HA -0.148 4.487 4.640 -0.009 0.000 0.199 283 D C 1.923 178.099 176.300 -0.207 0.000 0.980 283 D CA 1.418 55.377 54.000 -0.068 0.000 0.831 283 D CB -0.137 40.711 40.800 0.080 0.000 0.987 283 D HN 0.355 nan 8.370 nan 0.000 0.460 284 L N 0.717 121.696 121.223 -0.407 0.000 1.978 284 L HA -0.190 4.145 4.340 -0.009 0.000 0.218 284 L C 2.211 178.879 176.870 -0.337 0.000 1.075 284 L CA 1.728 56.194 54.840 -0.624 0.000 0.767 284 L CB -0.948 40.695 42.059 -0.693 0.000 0.890 284 L HN 0.253 nan 8.230 nan 0.000 0.434 285 L N -0.811 120.240 121.223 -0.287 0.000 1.997 285 L HA -0.320 4.015 4.340 -0.009 0.000 0.216 285 L C 2.580 179.393 176.870 -0.096 0.000 1.074 285 L CA 1.893 56.635 54.840 -0.163 0.000 0.763 285 L CB -0.718 41.241 42.059 -0.167 0.000 0.890 285 L HN 0.383 nan 8.230 nan 0.000 0.434 286 E N 0.439 120.513 120.200 -0.209 0.000 2.147 286 E HA -0.246 4.099 4.350 -0.009 0.000 0.199 286 E C 1.948 178.375 176.600 -0.288 0.000 1.005 286 E CA 1.548 57.648 56.400 -0.499 0.000 0.810 286 E CB 0.074 29.528 29.700 -0.411 0.000 0.736 286 E HN 0.367 nan 8.360 nan 0.000 0.460 287 K N -0.983 119.306 120.400 -0.185 0.000 2.459 287 K HA 0.074 4.389 4.320 -0.009 0.000 0.193 287 K C 1.683 178.249 176.600 -0.057 0.000 1.030 287 K CA 0.571 56.795 56.287 -0.104 0.000 1.026 287 K CB 0.212 32.653 32.500 -0.099 0.000 0.809 287 K HN 0.244 nan 8.250 nan 0.000 0.504 288 M N 0.018 119.569 119.600 -0.081 0.000 2.657 288 M HA 0.098 4.573 4.480 -0.009 0.000 0.262 288 M C 0.718 176.978 176.300 -0.067 0.000 1.213 288 M CA 0.567 55.836 55.300 -0.051 0.000 1.182 288 M CB 0.487 33.025 32.600 -0.104 0.000 1.303 288 M HN -0.036 nan 8.290 nan 0.000 0.501 289 L N 1.878 123.032 121.223 -0.116 0.000 2.796 289 L HA 0.262 4.597 4.340 -0.009 0.000 0.235 289 L C -0.792 176.203 176.870 0.208 0.000 1.344 289 L CA -0.535 54.176 54.840 -0.216 0.000 1.245 289 L CB -0.385 41.631 42.059 -0.072 0.000 1.556 289 L HN -0.045 nan 8.230 nan 0.000 0.423 290 V N 0.777 120.905 119.914 0.356 0.000 2.483 290 V HA 0.133 4.248 4.120 -0.009 0.000 0.295 290 V C 0.976 177.362 176.094 0.486 0.000 1.035 290 V CA -0.533 61.975 62.300 0.346 0.000 0.896 290 V CB 2.597 34.533 31.823 0.189 0.000 0.986 290 V HN 0.342 nan 8.190 nan 0.000 0.447 291 L N 2.035 123.462 121.223 0.340 0.000 2.217 291 L HA 0.091 4.426 4.340 -0.009 0.000 0.211 291 L C 1.209 178.185 176.870 0.176 0.000 1.107 291 L CA 1.389 56.350 54.840 0.202 0.000 0.783 291 L CB -0.316 41.842 42.059 0.166 0.000 0.919 291 L HN 0.677 nan 8.230 nan 0.000 0.442 292 D N -1.312 119.196 120.400 0.180 0.000 2.422 292 D HA 0.020 4.655 4.640 -0.009 0.000 0.227 292 D C 1.409 177.804 176.300 0.158 0.000 1.190 292 D CA 0.401 54.498 54.000 0.161 0.000 0.905 292 D CB 0.984 41.859 40.800 0.125 0.000 1.034 292 D HN 0.222 nan 8.370 nan 0.000 0.507 293 S N 2.482 118.277 115.700 0.159 0.000 2.462 293 S HA -0.198 4.267 4.470 -0.009 0.000 0.243 293 S C 1.187 175.860 174.600 0.122 0.000 1.003 293 S CA 0.777 59.061 58.200 0.141 0.000 0.970 293 S CB 0.120 63.395 63.200 0.124 0.000 0.762 293 S HN 0.353 nan 8.310 nan 0.000 0.510 294 D N 1.173 121.643 120.400 0.117 0.000 2.312 294 D HA 0.078 4.713 4.640 -0.009 0.000 0.211 294 D C 1.590 177.940 176.300 0.083 0.000 0.964 294 D CA 0.755 54.810 54.000 0.093 0.000 0.877 294 D CB 0.055 40.907 40.800 0.086 0.000 0.924 294 D HN 0.383 nan 8.370 nan 0.000 0.515 295 K N 0.042 120.498 120.400 0.093 0.000 2.373 295 K HA 0.130 4.445 4.320 -0.009 0.000 0.200 295 K C 0.728 177.380 176.600 0.086 0.000 1.054 295 K CA -0.300 56.035 56.287 0.081 0.000 1.065 295 K CB 1.150 33.695 32.500 0.075 0.000 0.886 295 K HN 0.010 nan 8.250 nan 0.000 0.546 296 R N 1.618 122.185 120.500 0.111 0.000 2.537 296 R HA 0.140 4.474 4.340 -0.009 0.000 0.280 296 R C 0.319 176.675 176.300 0.093 0.000 1.058 296 R CA -0.063 56.109 56.100 0.120 0.000 1.057 296 R CB 0.301 30.703 30.300 0.171 0.000 0.973 296 R HN 0.067 nan 8.270 nan 0.000 0.438 297 I N 2.649 123.263 120.570 0.073 0.000 2.993 297 I HA -0.042 4.123 4.170 -0.009 0.000 0.286 297 I C 0.533 176.701 176.117 0.085 0.000 1.215 297 I CA 0.464 61.804 61.300 0.066 0.000 1.393 297 I CB 0.844 38.868 38.000 0.039 0.000 1.371 297 I HN 0.797 nan 8.210 nan 0.000 0.602 298 T N 3.082 117.688 114.554 0.088 0.000 2.923 298 T HA 0.534 4.878 4.350 -0.009 0.000 0.281 298 T C 0.886 175.647 174.700 0.101 0.000 0.995 298 T CA -0.200 61.964 62.100 0.105 0.000 0.985 298 T CB 1.545 70.473 68.868 0.100 0.000 1.114 298 T HN 0.675 nan 8.240 nan 0.000 0.548 299 A N 0.483 123.372 122.820 0.115 0.000 1.902 299 A HA 0.220 4.535 4.320 -0.009 0.000 0.217 299 A C 2.569 180.177 177.584 0.040 0.000 1.181 299 A CA 1.771 53.837 52.037 0.048 0.000 0.623 299 A CB -1.542 17.454 19.000 -0.006 0.000 0.818 299 A HN 1.215 nan 8.150 nan 0.000 0.443 300 A N -0.863 121.997 122.820 0.067 0.000 1.969 300 A HA -0.141 4.174 4.320 -0.009 0.000 0.218 300 A C 2.088 179.719 177.584 0.078 0.000 1.169 300 A CA 1.499 53.580 52.037 0.073 0.000 0.635 300 A CB -0.432 18.619 19.000 0.085 0.000 0.810 300 A HN 0.659 nan 8.150 nan 0.000 0.445 301 Q N -0.773 119.076 119.800 0.083 0.000 2.187 301 Q HA 0.055 4.390 4.340 -0.009 0.000 0.199 301 Q C 2.310 178.379 176.000 0.114 0.000 0.957 301 Q CA 1.030 56.887 55.803 0.089 0.000 0.857 301 Q CB -0.268 28.522 28.738 0.087 0.000 0.929 301 Q HN 0.661 nan 8.270 nan 0.000 0.453 302 A N 0.785 123.681 122.820 0.127 0.000 1.968 302 A HA -0.077 4.238 4.320 -0.009 0.000 0.217 302 A C 1.991 179.767 177.584 0.320 0.000 1.169 302 A CA 0.692 52.857 52.037 0.212 0.000 0.638 302 A CB -0.466 18.643 19.000 0.181 0.000 0.812 302 A HN 0.268 nan 8.150 nan 0.000 0.446 303 L N -0.937 120.373 121.223 0.144 0.000 2.191 303 L HA -0.172 4.163 4.340 -0.009 0.000 0.212 303 L C 2.645 179.429 176.870 -0.142 0.000 1.103 303 L CA 0.974 55.873 54.840 0.097 0.000 0.769 303 L CB -0.251 41.843 42.059 0.059 0.000 0.908 303 L HN 0.442 nan 8.230 nan 0.000 0.438 304 A N -2.158 120.546 122.820 -0.194 0.000 2.275 304 A HA -0.031 4.284 4.320 -0.009 0.000 0.212 304 A C 0.604 178.181 177.584 -0.012 0.000 1.201 304 A CA -0.178 51.635 52.037 -0.373 0.000 0.843 304 A CB -0.623 18.297 19.000 -0.133 0.000 0.873 304 A HN 0.364 nan 8.150 nan 0.000 0.492 305 H N -0.387 118.730 119.070 0.078 0.000 2.897 305 H HA 0.357 4.908 4.556 -0.008 0.000 0.347 305 H C 1.390 176.765 175.328 0.078 0.000 1.068 305 H CA 0.347 56.447 56.048 0.087 0.000 1.426 305 H CB 1.025 30.848 29.762 0.102 0.000 1.410 305 H HN 0.147 nan 8.280 nan 0.000 0.597 306 A N 4.624 127.190 122.820 -0.424 0.000 2.076 306 A HA -0.242 4.073 4.320 -0.009 0.000 0.220 306 A C 1.913 179.436 177.584 -0.101 0.000 1.160 306 A CA 1.515 53.420 52.037 -0.220 0.000 0.653 306 A CB -1.064 17.785 19.000 -0.252 0.000 0.801 306 A HN 0.896 nan 8.150 nan 0.000 0.455 307 Y N -0.501 119.650 120.300 -0.248 0.000 2.256 307 Y HA -0.168 4.377 4.550 -0.008 0.000 0.288 307 Y C 1.254 176.999 175.900 -0.259 0.000 1.155 307 Y CA 1.412 59.368 58.100 -0.239 0.000 1.203 307 Y CB -0.369 37.900 38.460 -0.319 0.000 0.980 307 Y HN 0.340 nan 8.280 nan 0.000 0.530 308 F N -1.115 118.912 119.950 0.128 0.000 2.664 308 F HA 0.309 4.831 4.527 -0.009 0.000 0.303 308 F C 2.141 177.971 175.800 0.050 0.000 1.092 308 F CA 0.101 58.140 58.000 0.064 0.000 1.305 308 F CB -0.304 38.831 39.000 0.225 0.000 1.054 308 F HN 0.050 nan 8.300 nan 0.000 0.565 309 A N 0.393 123.295 122.820 0.137 0.000 2.054 309 A HA -0.336 3.979 4.320 -0.009 0.000 0.223 309 A C 2.195 179.784 177.584 0.008 0.000 1.169 309 A CA 2.167 54.259 52.037 0.092 0.000 0.655 309 A CB -0.697 18.317 19.000 0.023 0.000 0.812 309 A HN 0.523 nan 8.150 nan 0.000 0.462 310 Q N -2.451 117.307 119.800 -0.069 0.000 2.230 310 Q HA -0.144 4.191 4.340 -0.009 0.000 0.202 310 Q C 1.071 176.764 176.000 -0.512 0.000 0.963 310 Q CA 1.647 57.269 55.803 -0.302 0.000 0.866 310 Q CB -0.064 28.430 28.738 -0.405 0.000 0.931 310 Q HN 0.837 nan 8.270 nan 0.000 0.452 311 Y N -2.419 117.760 120.300 -0.201 0.000 2.467 311 Y HA 0.159 4.704 4.550 -0.009 0.000 0.259 311 Y C 0.277 175.946 175.900 -0.386 0.000 1.084 311 Y CA -0.488 57.371 58.100 -0.402 0.000 1.275 311 Y CB 0.135 38.117 38.460 -0.796 0.000 1.208 311 Y HN 0.116 nan 8.280 nan 0.000 0.511 312 H N 2.056 121.047 119.070 -0.133 0.000 3.094 312 H HA 0.167 4.718 4.556 -0.008 0.000 0.320 312 H C -0.867 174.511 175.328 0.084 0.000 1.000 312 H CA 0.339 56.435 56.048 0.079 0.000 1.413 312 H CB 0.306 30.175 29.762 0.178 0.000 1.405 312 H HN 0.095 nan 8.280 nan 0.000 0.586 313 D N 5.719 126.003 120.400 -0.193 0.000 2.319 313 D HA 0.180 4.815 4.640 -0.009 0.000 0.237 313 D C -2.311 173.880 176.300 -0.182 0.000 1.353 313 D CA -1.847 52.008 54.000 -0.241 0.000 0.992 313 D CB 1.400 42.178 40.800 -0.037 0.000 1.368 313 D HN 0.323 nan 8.370 nan 0.000 0.564 314 P HA -0.029 nan 4.420 nan 0.000 0.226 314 P C -0.069 177.250 177.300 0.032 0.000 1.146 314 P CA 1.016 64.102 63.100 -0.023 0.000 0.773 314 P CB 0.357 32.056 31.700 -0.002 0.000 0.772 315 D N -2.383 118.019 120.400 0.002 0.000 2.379 315 D HA -0.012 4.623 4.640 -0.009 0.000 0.208 315 D C 0.606 176.929 176.300 0.038 0.000 1.065 315 D CA 0.375 54.389 54.000 0.023 0.000 0.848 315 D CB -0.104 40.698 40.800 0.004 0.000 0.949 315 D HN 0.067 nan 8.370 nan 0.000 0.509 316 D N 0.483 120.916 120.400 0.054 0.000 2.720 316 D HA 0.091 4.726 4.640 -0.009 0.000 0.285 316 D C -0.663 175.701 176.300 0.107 0.000 1.359 316 D CA -0.104 53.934 54.000 0.063 0.000 0.818 316 D CB 0.135 40.970 40.800 0.057 0.000 1.108 316 D HN -0.022 nan 8.370 nan 0.000 0.474 317 E N 1.601 121.880 120.200 0.132 0.000 3.651 317 E HA 0.206 4.551 4.350 -0.009 0.000 0.220 317 E C -2.415 174.296 176.600 0.185 0.000 1.222 317 E CA -1.546 54.960 56.400 0.176 0.000 1.114 317 E CB 1.319 31.139 29.700 0.200 0.000 1.278 317 E HN 0.265 nan 8.360 nan 0.000 0.412 318 P HA 0.008 nan 4.420 nan 0.000 0.271 318 P C 0.226 177.719 177.300 0.322 0.000 1.218 318 P CA -0.179 63.066 63.100 0.242 0.000 0.780 318 P CB 1.263 33.101 31.700 0.230 0.000 0.901 319 V N -0.577 119.469 119.914 0.220 0.000 3.336 319 V HA 0.873 4.988 4.120 -0.009 0.000 0.314 319 V C 0.090 176.214 176.094 0.050 0.000 1.088 319 V CA -1.053 61.311 62.300 0.107 0.000 1.033 319 V CB 0.629 32.478 31.823 0.044 0.000 1.181 319 V HN 0.757 nan 8.190 nan 0.000 0.449 320 A N 0.146 122.788 122.820 -0.297 0.000 2.281 320 A HA 0.657 4.972 4.320 -0.009 0.000 0.329 320 A C -0.295 177.270 177.584 -0.033 0.000 1.122 320 A CA -0.688 51.136 52.037 -0.356 0.000 0.850 320 A CB 0.388 18.829 19.000 -0.932 0.000 1.207 320 A HN 0.937 nan 8.150 nan 0.000 0.495 321 D N 1.392 121.841 120.400 0.083 0.000 2.368 321 D HA 0.314 4.949 4.640 -0.009 0.000 0.240 321 D C -2.119 174.315 176.300 0.223 0.000 1.169 321 D CA -0.617 53.473 54.000 0.150 0.000 0.906 321 D CB 0.208 41.107 40.800 0.165 0.000 1.187 321 D HN 0.303 nan 8.370 nan 0.000 0.435 322 P HA 0.003 nan 4.420 nan 0.000 0.268 322 P C -0.979 176.384 177.300 0.104 0.000 1.204 322 P CA -0.106 63.054 63.100 0.101 0.000 0.768 322 P CB 0.224 31.961 31.700 0.061 0.000 0.842 323 Y N 2.174 122.373 120.300 -0.169 0.000 2.341 323 Y HA 0.292 4.836 4.550 -0.009 0.000 0.337 323 Y C -0.135 175.682 175.900 -0.139 0.000 1.014 323 Y CA -0.994 56.898 58.100 -0.347 0.000 1.111 323 Y CB 1.037 39.154 38.460 -0.571 0.000 1.194 323 Y HN 0.234 nan 8.280 nan 0.000 0.462 324 D N 5.178 125.205 120.400 -0.621 0.000 2.402 324 D HA 0.094 4.729 4.640 -0.009 0.000 0.235 324 D C -0.298 175.653 176.300 -0.581 0.000 1.226 324 D CA 0.284 54.015 54.000 -0.448 0.000 0.918 324 D CB 0.671 41.355 40.800 -0.193 0.000 1.043 324 D HN 0.771 nan 8.370 nan 0.000 0.506 325 Q N 1.559 121.099 119.800 -0.434 0.000 2.212 325 Q HA 0.107 4.442 4.340 -0.009 0.000 0.213 325 Q C 1.476 177.272 176.000 -0.339 0.000 0.874 325 Q CA -0.237 55.316 55.803 -0.417 0.000 0.965 325 Q CB 0.479 29.059 28.738 -0.264 0.000 1.074 325 Q HN 0.278 nan 8.270 nan 0.000 0.473 326 S N 1.347 116.966 115.700 -0.134 0.000 2.359 326 S HA -0.202 4.262 4.470 -0.009 0.000 0.224 326 S C 1.599 176.205 174.600 0.010 0.000 1.035 326 S CA 1.696 59.874 58.200 -0.037 0.000 1.018 326 S CB -0.395 62.832 63.200 0.044 0.000 0.876 326 S HN 0.719 nan 8.310 nan 0.000 0.448 327 F N 2.375 122.406 119.950 0.136 0.000 2.236 327 F HA -0.071 4.452 4.527 -0.008 0.000 0.302 327 F C 1.883 177.879 175.800 0.327 0.000 1.073 327 F CA 1.066 59.248 58.000 0.302 0.000 1.336 327 F CB -0.711 38.616 39.000 0.546 0.000 1.040 327 F HN -0.001 nan 8.300 nan 0.000 0.507 328 E N 1.146 120.950 120.200 -0.661 0.000 2.171 328 E HA -0.198 4.147 4.350 -0.009 0.000 0.197 328 E C 2.326 178.896 176.600 -0.050 0.000 0.997 328 E CA 1.609 57.756 56.400 -0.422 0.000 0.810 328 E CB -0.557 28.866 29.700 -0.463 0.000 0.738 328 E HN 0.675 nan 8.360 nan 0.000 0.467 329 S N -0.239 115.460 115.700 -0.003 0.000 2.575 329 S HA 0.117 4.581 4.470 -0.009 0.000 0.215 329 S C 0.870 175.539 174.600 0.115 0.000 0.966 329 S CA -0.304 57.924 58.200 0.046 0.000 0.911 329 S CB 0.212 63.417 63.200 0.008 0.000 0.780 329 S HN 0.024 nan 8.310 nan 0.000 0.514 330 R N 1.744 122.371 120.500 0.212 0.000 2.490 330 R HA 0.399 4.733 4.340 -0.009 0.000 0.278 330 R C -1.128 175.333 176.300 0.269 0.000 1.069 330 R CA -0.302 55.913 56.100 0.192 0.000 1.080 330 R CB 0.278 30.659 30.300 0.136 0.000 1.030 330 R HN 0.276 nan 8.270 nan 0.000 0.491 331 D N 3.559 124.041 120.400 0.136 0.000 2.454 331 D HA 0.299 4.934 4.640 -0.009 0.000 0.247 331 D C -0.249 176.072 176.300 0.036 0.000 1.129 331 D CA -0.202 53.893 54.000 0.158 0.000 0.877 331 D CB 1.289 42.150 40.800 0.102 0.000 1.082 331 D HN 0.229 nan 8.370 nan 0.000 0.537 332 L N 0.664 121.888 121.223 0.000 0.000 2.279 332 L HA 0.490 4.825 4.340 -0.009 0.000 0.262 332 L C 0.323 177.140 176.870 -0.088 0.000 1.019 332 L CA -1.187 53.495 54.840 -0.264 0.000 0.823 332 L CB 1.502 43.032 42.059 -0.882 0.000 1.358 332 L HN -0.005 nan 8.230 nan 0.000 0.432 333 L N 0.947 122.097 121.223 -0.121 0.000 2.476 333 L HA 0.159 4.494 4.340 -0.009 0.000 0.255 333 L C 1.491 178.400 176.870 0.066 0.000 1.218 333 L CA 0.316 55.148 54.840 -0.013 0.000 0.819 333 L CB 0.605 42.636 42.059 -0.047 0.000 1.119 333 L HN 0.663 nan 8.230 nan 0.000 0.485 334 I N 0.458 121.096 120.570 0.113 0.000 2.226 334 I HA -0.256 3.909 4.170 -0.009 0.000 0.245 334 I C 1.529 177.701 176.117 0.093 0.000 1.100 334 I CA 1.190 62.594 61.300 0.173 0.000 1.374 334 I CB -0.063 38.007 38.000 0.116 0.000 1.057 334 I HN 0.649 nan 8.210 nan 0.000 0.413 335 D N 0.529 120.928 120.400 -0.002 0.000 2.264 335 D HA -0.128 4.507 4.640 -0.009 0.000 0.208 335 D C 2.045 178.293 176.300 -0.086 0.000 0.966 335 D CA 0.856 54.817 54.000 -0.065 0.000 0.864 335 D CB 0.007 40.765 40.800 -0.071 0.000 0.933 335 D HN 0.435 nan 8.370 nan 0.000 0.499 336 E N -0.860 119.270 120.200 -0.116 0.000 2.060 336 E HA -0.085 4.260 4.350 -0.009 0.000 0.189 336 E C 1.923 178.392 176.600 -0.218 0.000 0.974 336 E CA 0.383 56.650 56.400 -0.222 0.000 0.808 336 E CB -0.168 29.321 29.700 -0.352 0.000 0.768 336 E HN 0.392 nan 8.360 nan 0.000 0.453 337 W N 2.042 123.279 121.300 -0.104 0.000 2.374 337 W HA -0.096 4.559 4.660 -0.009 0.000 0.288 337 W C 2.452 178.935 176.519 -0.060 0.000 1.218 337 W CA 0.480 57.747 57.345 -0.131 0.000 1.245 337 W CB 0.149 29.608 29.460 -0.003 0.000 1.126 337 W HN 0.004 nan 8.180 nan 0.000 0.545 338 K N 0.170 120.642 120.400 0.121 0.000 2.025 338 K HA -0.199 4.116 4.320 -0.009 0.000 0.207 338 K C 2.323 178.963 176.600 0.066 0.000 1.049 338 K CA 1.665 57.849 56.287 -0.171 0.000 0.933 338 K CB -0.520 31.682 32.500 -0.497 0.000 0.714 338 K HN -0.018 nan 8.250 nan 0.000 0.438 339 S N 0.842 116.546 115.700 0.006 0.000 2.356 339 S HA -0.096 4.369 4.470 -0.009 0.000 0.223 339 S C 1.984 176.631 174.600 0.078 0.000 1.032 339 S CA 1.099 59.316 58.200 0.030 0.000 1.005 339 S CB -0.241 62.935 63.200 -0.041 0.000 0.867 339 S HN 0.336 nan 8.310 nan 0.000 0.449 340 L N 0.709 121.934 121.223 0.003 0.000 2.131 340 L HA -0.081 4.254 4.340 -0.009 0.000 0.210 340 L C 2.701 179.720 176.870 0.248 0.000 1.092 340 L CA 1.457 56.291 54.840 -0.011 0.000 0.759 340 L CB -0.926 40.885 42.059 -0.415 0.000 0.903 340 L HN 0.341 nan 8.230 nan 0.000 0.435 341 T N -1.619 113.152 114.554 0.362 0.000 2.777 341 T HA -0.209 4.136 4.350 -0.009 0.000 0.266 341 T C 1.716 176.648 174.700 0.386 0.000 1.040 341 T CA 1.084 63.526 62.100 0.570 0.000 1.141 341 T CB -0.309 69.023 68.868 0.773 0.000 0.868 341 T HN 0.232 nan 8.240 nan 0.000 0.444 342 Y N 2.350 122.669 120.300 0.032 0.000 2.181 342 Y HA -0.142 4.403 4.550 -0.009 0.000 0.288 342 Y C 2.054 177.848 175.900 -0.177 0.000 1.146 342 Y CA 1.021 58.833 58.100 -0.480 0.000 1.164 342 Y CB -0.536 37.537 38.460 -0.645 0.000 0.982 342 Y HN 0.126 nan 8.280 nan 0.000 0.515 343 D N 0.063 120.470 120.400 0.012 0.000 2.106 343 D HA -0.193 4.441 4.640 -0.009 0.000 0.191 343 D C 2.039 178.334 176.300 -0.008 0.000 0.997 343 D CA 1.742 55.733 54.000 -0.016 0.000 0.834 343 D CB -0.219 40.617 40.800 0.061 0.000 0.956 343 D HN 0.391 nan 8.370 nan 0.000 0.448 344 E N 0.329 120.587 120.200 0.096 0.000 2.118 344 E HA -0.109 4.236 4.350 -0.009 0.000 0.195 344 E C 2.424 179.069 176.600 0.076 0.000 0.992 344 E CA 0.312 56.779 56.400 0.112 0.000 0.804 344 E CB -0.284 29.510 29.700 0.157 0.000 0.741 344 E HN 0.204 nan 8.360 nan 0.000 0.458 345 V N 2.195 122.105 119.914 -0.006 0.000 2.358 345 V HA -0.230 3.885 4.120 -0.009 0.000 0.246 345 V C 2.498 178.552 176.094 -0.067 0.000 1.047 345 V CA 1.776 64.049 62.300 -0.044 0.000 1.035 345 V CB -0.724 31.019 31.823 -0.133 0.000 0.658 345 V HN 0.321 nan 8.190 nan 0.000 0.452 346 I N 0.213 120.654 120.570 -0.215 0.000 2.353 346 I HA -0.075 4.090 4.170 -0.009 0.000 0.248 346 I C 2.275 178.377 176.117 -0.026 0.000 1.119 346 I CA 1.690 62.887 61.300 -0.171 0.000 1.417 346 I CB -0.740 37.084 38.000 -0.293 0.000 1.078 346 I HN 0.347 nan 8.210 nan 0.000 0.421 347 S N 0.433 116.134 115.700 0.002 0.000 2.660 347 S HA 0.050 4.515 4.470 -0.009 0.000 0.223 347 S C 0.570 175.213 174.600 0.071 0.000 0.963 347 S CA -0.487 57.732 58.200 0.031 0.000 0.932 347 S CB -1.119 62.099 63.200 0.030 0.000 0.775 347 S HN 0.426 nan 8.310 nan 0.000 0.531 348 F N 2.591 122.535 119.950 -0.009 0.000 2.543 348 F HA 0.403 4.925 4.527 -0.009 0.000 0.375 348 F C 0.021 175.831 175.800 0.016 0.000 1.075 348 F CA -0.652 57.355 58.000 0.012 0.000 1.225 348 F CB 1.006 40.020 39.000 0.023 0.000 1.099 348 F HN 0.009 nan 8.300 nan 0.000 0.561 349 V N 9.831 129.270 119.914 -0.791 0.000 2.293 349 V HA 0.432 4.547 4.120 -0.009 0.000 0.275 349 V C -2.038 173.524 176.094 -0.888 0.000 1.021 349 V CA -2.290 59.670 62.300 -0.566 0.000 0.815 349 V CB 0.633 32.274 31.823 -0.303 0.000 1.025 349 V HN 0.749 nan 8.190 nan 0.000 0.448 350 P HA 0.184 nan 4.420 nan 0.000 0.266 350 P C -2.559 174.659 177.300 -0.136 0.000 1.193 350 P CA -0.651 62.337 63.100 -0.188 0.000 0.770 350 P CB -0.035 31.752 31.700 0.145 0.000 0.836 351 P HA 0.244 nan 4.420 nan 0.000 0.272 351 P C -2.447 174.861 177.300 0.012 0.000 1.223 351 P CA -1.149 61.946 63.100 -0.009 0.000 0.784 351 P CB -0.746 30.986 31.700 0.053 0.000 0.923 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.105 63.100 0.009 0.000 0.800 352 P CB 0.000 31.699 31.700 -0.002 0.000 0.726