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 2a3a_1_B DATA FIRST_RESID 39 DATA SEQUENCE ASSGYRSVVY FVNWAIYGRN HNPQDLPVER LTHVLYAFAN VRPETGEVYM DATA SEQUENCE TDSWADIEKH YPGDSWSDTG NNVYGCIKQL YLLKKQNRNL KVLLSIGGWT DATA SEQUENCE YSPNFAPAAS TDAGRKNFAK TAVKLLQDLG FDGLDIDWEY PENDQQANDF DATA SEQUENCE VLLLKEVRTA LDSYSAANAG GQHFLLTVAS PAGPDKIKVL HLKDMDQQLD DATA SEQUENCE FWNLMAYDYA GSFSSLSGHQ ANVYNDTSNP LSTPFNTQTA LDLYRAGGVP DATA SEQUENCE ANKIVLGMPL YGRSFANTDG PGKPYNGVGQ GSWENGVWDY KALPQAGATE DATA SEQUENCE HVLPDIMASY SYDATNKFLI SYDNPQVANL KSGYIKSLGL GGAMWWDSSS DATA SEQUENCE DKTGSDSLIT TVVNALGGTG VFEQSQNELD YPVSQYDNLR NGMQ 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.591 177.584 0.012 0.000 1.274 39 A CA 0.000 52.045 52.037 0.013 0.000 0.836 39 A CB 0.000 19.006 19.000 0.010 0.000 0.831 40 S N -0.370 115.340 115.700 0.016 0.000 2.678 40 S HA 0.657 5.127 4.470 0.001 0.000 0.290 40 S C -0.292 174.313 174.600 0.008 0.000 1.047 40 S CA 0.049 58.254 58.200 0.008 0.000 0.851 40 S CB 0.261 63.465 63.200 0.008 0.000 1.058 40 S HN 2.400 nan 8.310 nan 0.000 0.451 41 S N 1.298 116.991 115.700 -0.013 0.000 2.600 41 S HA 0.880 5.351 4.470 0.001 0.000 0.265 41 S C 0.772 175.337 174.600 -0.058 0.000 1.325 41 S CA 0.174 58.353 58.200 -0.034 0.000 1.002 41 S CB 0.499 63.666 63.200 -0.054 0.000 0.921 41 S HN 2.408 nan 8.310 nan 0.000 0.554 42 G N -0.200 108.536 108.800 -0.107 0.000 2.327 42 G HA2 0.366 4.327 3.960 0.001 0.000 0.291 42 G HA3 0.366 4.327 3.960 0.001 0.000 0.291 42 G C -1.936 172.846 174.900 -0.196 0.000 1.290 42 G CA -1.037 43.961 45.100 -0.170 0.000 0.857 42 G HN 0.619 nan 8.290 nan 0.000 0.520 43 Y N 0.942 121.288 120.300 0.077 0.000 2.304 43 Y HA 0.602 5.153 4.550 0.001 0.000 0.327 43 Y C 1.499 177.358 175.900 -0.068 0.000 1.209 43 Y CA -0.026 58.087 58.100 0.022 0.000 1.299 43 Y CB 0.818 39.337 38.460 0.098 0.000 1.249 43 Y HN 0.291 nan 8.280 nan 0.000 0.519 44 R N 0.741 121.226 120.500 -0.025 0.000 2.486 44 R HA 0.545 4.886 4.340 0.001 0.000 0.286 44 R C -0.614 175.556 176.300 -0.216 0.000 0.999 44 R CA -0.809 55.168 56.100 -0.204 0.000 0.993 44 R CB 1.506 31.523 30.300 -0.472 0.000 1.084 44 R HN 0.545 nan 8.270 nan 0.000 0.487 45 S N 1.988 117.531 115.700 -0.262 0.000 2.718 45 S HA 0.344 4.815 4.470 0.001 0.000 0.294 45 S C -0.900 173.749 174.600 0.083 0.000 1.157 45 S CA -0.639 57.509 58.200 -0.087 0.000 1.121 45 S CB 0.659 63.685 63.200 -0.290 0.000 1.015 45 S HN 0.304 nan 8.310 nan 0.000 0.479 46 V N 4.856 124.841 119.914 0.119 0.000 2.513 46 V HA 0.781 4.902 4.120 0.001 0.000 0.299 46 V C -0.210 176.060 176.094 0.293 0.000 1.035 46 V CA -0.666 61.732 62.300 0.164 0.000 0.889 46 V CB 1.657 33.514 31.823 0.057 0.000 0.988 46 V HN 0.598 nan 8.190 nan 0.000 0.440 47 V N 4.706 124.759 119.914 0.231 0.000 2.888 47 V HA 0.544 4.665 4.120 0.001 0.000 0.309 47 V C -1.611 174.537 176.094 0.091 0.000 1.114 47 V CA -0.575 61.886 62.300 0.269 0.000 0.940 47 V CB 2.307 34.302 31.823 0.286 0.000 1.021 47 V HN 0.754 nan 8.190 nan 0.000 0.426 48 Y N 5.234 125.582 120.300 0.079 0.000 2.335 48 Y HA 0.446 4.997 4.550 0.001 0.000 0.331 48 Y C -0.231 175.511 175.900 -0.263 0.000 1.094 48 Y CA 0.261 58.284 58.100 -0.128 0.000 1.253 48 Y CB 1.320 39.565 38.460 -0.358 0.000 1.203 48 Y HN 0.634 nan 8.280 nan 0.000 0.508 49 F N 5.186 125.020 119.950 -0.193 0.000 2.427 49 F HA 0.536 5.063 4.527 0.001 0.000 0.348 49 F C -0.741 174.738 175.800 -0.534 0.000 1.125 49 F CA -1.264 56.582 58.000 -0.258 0.000 0.989 49 F CB 0.573 39.532 39.000 -0.068 0.000 1.165 49 F HN 0.221 nan 8.300 nan 0.000 0.442 50 V N 4.353 123.453 119.914 -1.356 0.000 2.465 50 V HA 0.267 4.388 4.120 0.001 0.000 0.279 50 V C 0.845 176.154 176.094 -1.309 0.000 1.045 50 V CA -0.541 60.785 62.300 -1.622 0.000 0.938 50 V CB 1.181 31.448 31.823 -2.594 0.000 0.986 50 V HN 0.863 nan 8.190 nan 0.000 0.467 51 N N 4.262 122.486 118.700 -0.795 0.000 2.443 51 N HA -0.166 4.574 4.740 0.001 0.000 0.184 51 N C 1.104 176.585 175.510 -0.048 0.000 1.037 51 N CA 1.730 54.629 53.050 -0.252 0.000 0.896 51 N CB -0.606 37.797 38.487 -0.140 0.000 0.959 51 N HN 0.996 nan 8.380 nan 0.000 0.442 52 W N -1.426 119.782 121.300 -0.153 0.000 3.256 52 W HA 0.632 5.293 4.660 0.001 0.000 0.269 52 W C 1.597 178.021 176.519 -0.158 0.000 1.310 52 W CA -0.216 57.136 57.345 0.012 0.000 1.673 52 W CB -0.274 29.238 29.460 0.086 0.000 1.115 52 W HN 0.089 nan 8.180 nan 0.000 0.686 53 A N 2.338 124.801 122.820 -0.595 0.000 2.067 53 A HA -0.133 4.188 4.320 0.001 0.000 0.219 53 A C 1.928 179.329 177.584 -0.305 0.000 1.158 53 A CA 1.576 53.255 52.037 -0.597 0.000 0.661 53 A CB -0.998 17.463 19.000 -0.897 0.000 0.801 53 A HN 0.690 nan 8.150 nan 0.000 0.452 54 I N -4.462 115.950 120.570 -0.264 0.000 3.001 54 I HA -0.045 4.126 4.170 0.001 0.000 0.268 54 I C 1.653 177.630 176.117 -0.234 0.000 1.267 54 I CA 0.597 61.775 61.300 -0.204 0.000 1.472 54 I CB -0.340 37.528 38.000 -0.219 0.000 1.089 54 I HN 0.224 nan 8.210 nan 0.000 0.468 55 Y N 2.048 122.368 120.300 0.033 0.000 3.173 55 Y HA 0.375 4.926 4.550 0.001 0.000 0.210 55 Y C 2.648 178.531 175.900 -0.029 0.000 0.894 55 Y CA 0.971 59.100 58.100 0.048 0.000 0.986 55 Y CB -1.331 37.176 38.460 0.077 0.000 1.094 55 Y HN -0.081 nan 8.280 nan 0.000 0.463 56 G N -0.047 108.827 108.800 0.123 0.000 2.442 56 G HA2 -0.241 3.720 3.960 0.001 0.000 0.219 56 G HA3 -0.241 3.720 3.960 0.001 0.000 0.219 56 G C 1.539 176.253 174.900 -0.310 0.000 1.141 56 G CA 0.957 46.060 45.100 0.005 0.000 0.763 56 G HN 0.327 nan 8.290 nan 0.000 0.554 57 R N -0.375 119.702 120.500 -0.705 0.000 2.237 57 R HA 0.004 4.345 4.340 0.001 0.000 0.219 57 R C 1.095 177.304 176.300 -0.153 0.000 1.080 57 R CA 0.458 56.169 56.100 -0.648 0.000 0.995 57 R CB -0.224 29.615 30.300 -0.768 0.000 0.875 57 R HN 0.357 nan 8.270 nan 0.000 0.462 58 N N 0.928 119.588 118.700 -0.066 0.000 2.705 58 N HA -0.261 4.479 4.740 0.001 0.000 0.255 58 N C -1.505 174.057 175.510 0.086 0.000 1.008 58 N CA 0.766 53.839 53.050 0.038 0.000 0.742 58 N CB -1.153 37.383 38.487 0.082 0.000 0.906 58 N HN 0.474 nan 8.380 nan 0.000 0.541 59 H N 0.141 119.166 119.070 -0.075 0.000 2.658 59 H HA 0.641 5.198 4.556 0.001 0.000 0.337 59 H C -0.631 174.756 175.328 0.099 0.000 1.009 59 H CA -0.705 55.322 56.048 -0.034 0.000 1.231 59 H CB 0.681 30.352 29.762 -0.151 0.000 1.508 59 H HN 0.384 nan 8.280 nan 0.000 0.517 60 N N 4.953 123.535 118.700 -0.197 0.000 2.402 60 N HA 0.255 4.995 4.740 0.001 0.000 0.294 60 N C -2.147 173.117 175.510 -0.410 0.000 1.203 60 N CA -1.879 51.085 53.050 -0.143 0.000 0.838 60 N CB 1.781 40.138 38.487 -0.218 0.000 1.306 60 N HN 0.355 nan 8.380 nan 0.000 0.510 61 P HA -0.199 nan 4.420 nan 0.000 0.216 61 P C 0.611 177.618 177.300 -0.489 0.000 1.150 61 P CA 1.486 64.090 63.100 -0.826 0.000 0.843 61 P CB 0.198 31.397 31.700 -0.835 0.000 0.787 62 Q N -0.725 118.804 119.800 -0.451 0.000 2.297 62 Q HA -0.162 4.178 4.340 0.001 0.000 0.208 62 Q C 1.377 177.241 176.000 -0.226 0.000 0.981 62 Q CA 1.321 56.931 55.803 -0.321 0.000 0.876 62 Q CB -0.844 27.700 28.738 -0.323 0.000 0.921 62 Q HN 0.368 nan 8.270 nan 0.000 0.446 63 D N -0.474 119.780 120.400 -0.243 0.000 2.355 63 D HA 0.025 4.666 4.640 0.001 0.000 0.218 63 D C 0.021 176.294 176.300 -0.045 0.000 1.004 63 D CA 0.171 54.094 54.000 -0.129 0.000 0.880 63 D CB 0.162 40.892 40.800 -0.117 0.000 0.911 63 D HN 0.265 nan 8.370 nan 0.000 0.528 64 L N 2.723 123.893 121.223 -0.087 0.000 2.453 64 L HA 0.096 4.437 4.340 0.001 0.000 0.272 64 L C -1.653 175.211 176.870 -0.010 0.000 1.182 64 L CA -1.163 53.674 54.840 -0.004 0.000 0.858 64 L CB 0.211 42.246 42.059 -0.040 0.000 1.120 64 L HN -0.191 nan 8.230 nan 0.000 0.474 65 P HA 0.012 nan 4.420 nan 0.000 0.237 65 P C 0.996 178.311 177.300 0.024 0.000 1.788 65 P CA -0.212 62.893 63.100 0.009 0.000 1.061 65 P CB 0.216 31.916 31.700 0.001 0.000 1.967 66 V N 0.766 120.682 119.914 0.003 0.000 2.453 66 V HA -0.260 3.861 4.120 0.001 0.000 0.252 66 V C 1.845 177.971 176.094 0.054 0.000 1.068 66 V CA 1.537 63.843 62.300 0.009 0.000 1.070 66 V CB -1.478 30.325 31.823 -0.033 0.000 0.664 66 V HN 0.207 nan 8.190 nan 0.000 0.461 67 E N 0.342 120.575 120.200 0.055 0.000 2.347 67 E HA -0.038 4.313 4.350 0.001 0.000 0.196 67 E C 1.960 178.672 176.600 0.187 0.000 1.008 67 E CA 0.710 57.161 56.400 0.085 0.000 0.852 67 E CB -0.128 29.594 29.700 0.037 0.000 0.783 67 E HN 0.619 nan 8.360 nan 0.000 0.505 68 R N 0.244 120.866 120.500 0.202 0.000 2.466 68 R HA 0.274 4.614 4.340 0.001 0.000 0.279 68 R C -0.173 176.365 176.300 0.397 0.000 0.976 68 R CA -0.019 56.293 56.100 0.354 0.000 1.081 68 R CB 0.406 30.817 30.300 0.186 0.000 1.215 68 R HN 0.025 nan 8.270 nan 0.000 0.546 69 L N -1.240 120.127 121.223 0.241 0.000 2.333 69 L HA 0.398 4.739 4.340 0.001 0.000 0.263 69 L C 1.119 177.943 176.870 -0.077 0.000 1.014 69 L CA -0.521 54.344 54.840 0.041 0.000 0.820 69 L CB 2.298 44.401 42.059 0.072 0.000 1.352 69 L HN -0.017 nan 8.230 nan 0.000 0.421 70 T N -4.308 110.149 114.554 -0.161 0.000 2.964 70 T HA 0.266 4.617 4.350 0.001 0.000 0.249 70 T C 0.180 174.725 174.700 -0.257 0.000 1.000 70 T CA 0.120 62.111 62.100 -0.181 0.000 0.992 70 T CB 0.109 68.881 68.868 -0.160 0.000 1.087 70 T HN 0.536 nan 8.240 nan 0.000 0.489 71 H N -0.282 118.783 119.070 -0.007 0.000 2.806 71 H HA 0.759 5.316 4.556 0.001 0.000 0.367 71 H C -1.484 173.878 175.328 0.057 0.000 1.136 71 H CA -0.737 55.349 56.048 0.062 0.000 1.178 71 H CB 2.259 32.107 29.762 0.143 0.000 1.718 71 H HN 0.052 nan 8.280 nan 0.000 0.540 72 V N 3.799 123.812 119.914 0.165 0.000 2.487 72 V HA 0.295 4.415 4.120 0.001 0.000 0.298 72 V C -0.527 175.622 176.094 0.093 0.000 1.028 72 V CA -0.712 61.654 62.300 0.111 0.000 0.860 72 V CB 1.572 33.439 31.823 0.074 0.000 0.991 72 V HN 0.527 nan 8.190 nan 0.000 0.427 73 L N 5.173 126.390 121.223 -0.011 0.000 2.262 73 L HA 0.448 4.788 4.340 0.001 0.000 0.288 73 L C -0.850 176.046 176.870 0.043 0.000 1.035 73 L CA -0.617 54.170 54.840 -0.088 0.000 0.820 73 L CB 0.780 42.530 42.059 -0.515 0.000 1.204 73 L HN 0.611 nan 8.230 nan 0.000 0.424 74 Y N 3.679 123.969 120.300 -0.017 0.000 2.504 74 Y HA 0.493 5.043 4.550 0.001 0.000 0.351 74 Y C 0.258 176.151 175.900 -0.011 0.000 0.988 74 Y CA -0.709 57.410 58.100 0.032 0.000 1.239 74 Y CB 0.801 39.316 38.460 0.091 0.000 1.128 74 Y HN 0.612 nan 8.280 nan 0.000 0.525 75 A N 6.390 128.923 122.820 -0.479 0.000 2.305 75 A HA 0.759 5.079 4.320 0.001 0.000 0.322 75 A C -1.613 175.687 177.584 -0.473 0.000 1.187 75 A CA -0.317 51.315 52.037 -0.675 0.000 0.825 75 A CB 0.326 18.433 19.000 -1.488 0.000 1.164 75 A HN 0.637 nan 8.150 nan 0.000 0.498 76 F N 0.116 120.143 119.950 0.128 0.000 2.613 76 F HA 0.693 5.221 4.527 0.001 0.000 0.314 76 F C 0.478 176.366 175.800 0.146 0.000 1.075 76 F CA -0.404 57.717 58.000 0.201 0.000 0.945 76 F CB 2.201 41.417 39.000 0.360 0.000 1.310 76 F HN 0.755 nan 8.300 nan 0.000 0.467 77 A N 1.642 124.633 122.820 0.285 0.000 2.306 77 A HA 0.684 5.005 4.320 0.001 0.000 0.330 77 A C -0.759 176.654 177.584 -0.285 0.000 1.146 77 A CA -0.489 51.525 52.037 -0.038 0.000 0.827 77 A CB 1.018 19.975 19.000 -0.072 0.000 1.178 77 A HN 0.691 nan 8.150 nan 0.000 0.490 78 N N -0.636 117.563 118.700 -0.834 0.000 2.483 78 N HA 0.571 5.311 4.740 0.001 0.000 0.285 78 N C -1.466 173.539 175.510 -0.843 0.000 1.210 78 N CA -0.400 51.929 53.050 -1.203 0.000 0.931 78 N CB 1.805 39.197 38.487 -1.825 0.000 1.220 78 N HN 0.627 nan 8.380 nan 0.000 0.542 79 V N 1.363 120.908 119.914 -0.615 0.000 2.577 79 V HA 0.502 4.623 4.120 0.001 0.000 0.303 79 V C -0.598 175.402 176.094 -0.156 0.000 1.042 79 V CA -0.819 61.282 62.300 -0.333 0.000 0.872 79 V CB 1.201 32.806 31.823 -0.363 0.000 0.998 79 V HN 0.661 nan 8.190 nan 0.000 0.423 80 R N 8.027 128.543 120.500 0.027 0.000 2.370 80 R HA 0.281 4.621 4.340 0.001 0.000 0.309 80 R C -1.449 174.819 176.300 -0.053 0.000 1.059 80 R CA -1.139 54.964 56.100 0.005 0.000 0.981 80 R CB 1.233 31.521 30.300 -0.020 0.000 0.972 80 R HN 0.642 nan 8.270 nan 0.000 0.437 81 P HA -0.225 nan 4.420 nan 0.000 0.216 81 P C 0.487 177.761 177.300 -0.043 0.000 1.150 81 P CA 1.441 64.495 63.100 -0.077 0.000 0.837 81 P CB 0.255 31.910 31.700 -0.075 0.000 0.786 82 E N 0.231 120.411 120.200 -0.034 0.000 2.285 82 E HA -0.071 4.280 4.350 0.001 0.000 0.194 82 E C 1.407 177.999 176.600 -0.013 0.000 0.997 82 E CA 1.754 58.141 56.400 -0.022 0.000 0.845 82 E CB -1.297 28.387 29.700 -0.026 0.000 0.782 82 E HN 0.372 nan 8.360 nan 0.000 0.491 83 T N -4.589 109.957 114.554 -0.013 0.000 2.975 83 T HA 0.433 4.783 4.350 0.001 0.000 0.261 83 T C 1.475 176.192 174.700 0.028 0.000 0.984 83 T CA 0.479 62.578 62.100 0.000 0.000 0.911 83 T CB 0.510 69.367 68.868 -0.019 0.000 1.127 83 T HN 0.302 nan 8.240 nan 0.000 0.514 84 G N 1.899 110.722 108.800 0.038 0.000 2.184 84 G HA2 -0.298 3.662 3.960 0.001 0.000 0.264 84 G HA3 -0.298 3.662 3.960 0.001 0.000 0.264 84 G C -0.134 174.812 174.900 0.076 0.000 0.975 84 G CA 0.367 45.537 45.100 0.117 0.000 0.642 84 G HN 0.951 nan 8.290 nan 0.000 0.536 85 E N 0.449 120.654 120.200 0.008 0.000 2.376 85 E HA 0.382 4.733 4.350 0.001 0.000 0.266 85 E C 0.149 176.725 176.600 -0.039 0.000 1.009 85 E CA -0.415 55.968 56.400 -0.028 0.000 0.902 85 E CB 0.656 30.334 29.700 -0.036 0.000 0.972 85 E HN 0.156 nan 8.360 nan 0.000 0.439 86 V N 6.396 126.208 119.914 -0.171 0.000 2.439 86 V HA 0.322 4.443 4.120 0.001 0.000 0.282 86 V C -0.735 175.351 176.094 -0.015 0.000 1.039 86 V CA -0.404 61.739 62.300 -0.261 0.000 0.913 86 V CB 0.270 31.742 31.823 -0.585 0.000 0.983 86 V HN 0.611 nan 8.190 nan 0.000 0.460 87 Y N 3.187 123.372 120.300 -0.192 0.000 2.571 87 Y HA 0.769 5.320 4.550 0.001 0.000 0.341 87 Y C -0.681 175.188 175.900 -0.052 0.000 1.076 87 Y CA -2.003 56.035 58.100 -0.102 0.000 1.029 87 Y CB 1.126 39.529 38.460 -0.096 0.000 1.308 87 Y HN 0.378 nan 8.280 nan 0.000 0.461 88 M N 2.200 121.864 119.600 0.107 0.000 2.245 88 M HA 0.171 4.651 4.480 0.001 0.000 0.330 88 M C 0.907 177.270 176.300 0.105 0.000 1.098 88 M CA 0.705 56.073 55.300 0.114 0.000 1.172 88 M CB 0.610 33.329 32.600 0.199 0.000 1.467 88 M HN 1.001 nan 8.290 nan 0.000 0.454 89 T N -3.502 111.122 114.554 0.117 0.000 3.044 89 T HA 0.169 4.520 4.350 0.001 0.000 0.260 89 T C -0.017 174.814 174.700 0.218 0.000 1.019 89 T CA -0.171 62.009 62.100 0.133 0.000 0.921 89 T CB 0.236 69.181 68.868 0.128 0.000 1.053 89 T HN 0.590 nan 8.240 nan 0.000 0.533 90 D N 1.464 122.015 120.400 0.253 0.000 2.337 90 D HA 0.231 4.872 4.640 0.001 0.000 0.238 90 D C 1.215 177.689 176.300 0.290 0.000 1.331 90 D CA 0.111 54.287 54.000 0.294 0.000 0.967 90 D CB 1.498 42.512 40.800 0.357 0.000 1.382 90 D HN 0.144 nan 8.370 nan 0.000 0.549 91 S N 3.051 118.910 115.700 0.266 0.000 2.387 91 S HA -0.174 4.297 4.470 0.001 0.000 0.230 91 S C 1.935 176.707 174.600 0.286 0.000 1.035 91 S CA 0.485 58.831 58.200 0.244 0.000 1.014 91 S CB -0.615 62.717 63.200 0.221 0.000 0.836 91 S HN 0.729 nan 8.310 nan 0.000 0.466 92 W N 2.457 123.853 121.300 0.160 0.000 2.354 92 W HA -0.078 4.583 4.660 0.001 0.000 0.315 92 W C 2.479 179.079 176.519 0.134 0.000 1.206 92 W CA 1.447 58.881 57.345 0.149 0.000 1.290 92 W CB -0.609 28.956 29.460 0.173 0.000 1.152 92 W HN 0.465 nan 8.180 nan 0.000 0.489 93 A N 0.677 123.576 122.820 0.132 0.000 1.929 93 A HA -0.183 4.137 4.320 0.001 0.000 0.216 93 A C 1.663 179.279 177.584 0.054 0.000 1.176 93 A CA 1.897 53.915 52.037 -0.033 0.000 0.628 93 A CB -0.929 18.145 19.000 0.123 0.000 0.816 93 A HN 0.261 nan 8.150 nan 0.000 0.444 94 D N -0.014 120.483 120.400 0.161 0.000 2.077 94 D HA -0.089 4.552 4.640 0.001 0.000 0.196 94 D C 1.778 178.073 176.300 -0.009 0.000 0.986 94 D CA 2.052 56.149 54.000 0.162 0.000 0.829 94 D CB -0.199 40.734 40.800 0.223 0.000 0.983 94 D HN 0.701 nan 8.370 nan 0.000 0.453 95 I N -3.413 117.152 120.570 -0.009 0.000 4.655 95 I HA 0.285 4.456 4.170 0.001 0.000 0.333 95 I C 1.195 177.329 176.117 0.029 0.000 1.312 95 I CA -0.104 61.153 61.300 -0.072 0.000 1.270 95 I CB 0.444 38.367 38.000 -0.128 0.000 1.318 95 I HN -0.248 nan 8.210 nan 0.000 0.456 96 E N 2.054 122.278 120.200 0.040 0.000 2.201 96 E HA 0.117 4.468 4.350 0.001 0.000 0.193 96 E C 0.601 177.117 176.600 -0.140 0.000 0.957 96 E CA -0.201 56.274 56.400 0.126 0.000 0.858 96 E CB 0.360 30.235 29.700 0.292 0.000 0.816 96 E HN 0.266 nan 8.360 nan 0.000 0.475 97 K N 1.626 121.567 120.400 -0.764 0.000 2.550 97 K HA -0.082 4.239 4.320 0.001 0.000 0.280 97 K C -0.836 175.391 176.600 -0.622 0.000 0.987 97 K CA 0.319 55.809 56.287 -1.329 0.000 1.048 97 K CB 0.281 31.840 32.500 -1.568 0.000 0.879 97 K HN -0.031 nan 8.250 nan 0.000 0.491 98 H N 2.300 120.962 119.070 -0.679 0.000 2.489 98 H HA 0.273 4.830 4.556 0.001 0.000 0.322 98 H C -1.141 173.863 175.328 -0.541 0.000 1.091 98 H CA -0.012 55.716 56.048 -0.534 0.000 1.291 98 H CB 0.443 29.919 29.762 -0.475 0.000 1.436 98 H HN 0.400 nan 8.280 nan 0.000 0.480 99 Y N 2.949 123.073 120.300 -0.293 0.000 2.587 99 Y HA 0.337 4.888 4.550 0.001 0.000 0.337 99 Y C -1.957 173.808 175.900 -0.225 0.000 1.065 99 Y CA -2.726 55.249 58.100 -0.208 0.000 1.126 99 Y CB 1.048 39.388 38.460 -0.200 0.000 1.279 99 Y HN 0.626 nan 8.280 nan 0.000 0.489 100 P HA 0.147 nan 4.420 nan 0.000 0.265 100 P C 0.418 177.673 177.300 -0.075 0.000 1.193 100 P CA 1.763 64.841 63.100 -0.037 0.000 0.765 100 P CB 0.440 32.133 31.700 -0.011 0.000 0.823 101 G N 1.666 110.401 108.800 -0.109 0.000 2.194 101 G HA2 -0.165 3.795 3.960 0.001 0.000 0.236 101 G HA3 -0.165 3.795 3.960 0.001 0.000 0.236 101 G C -0.258 174.542 174.900 -0.167 0.000 0.987 101 G CA -0.398 44.636 45.100 -0.109 0.000 0.635 101 G HN 0.508 nan 8.290 nan 0.000 0.520 102 D N 0.771 120.979 120.400 -0.320 0.000 2.225 102 D HA 0.626 5.267 4.640 0.001 0.000 0.248 102 D C -0.078 175.837 176.300 -0.642 0.000 1.096 102 D CA 0.496 54.139 54.000 -0.595 0.000 0.863 102 D CB 1.683 41.718 40.800 -1.275 0.000 1.156 102 D HN 0.206 nan 8.370 nan 0.000 0.450 103 S N 1.756 117.208 115.700 -0.412 0.000 2.536 103 S HA 0.281 4.751 4.470 0.001 0.000 0.287 103 S C -0.078 174.484 174.600 -0.062 0.000 1.101 103 S CA -0.850 57.207 58.200 -0.239 0.000 0.950 103 S CB 0.574 63.731 63.200 -0.071 0.000 1.056 103 S HN 0.574 nan 8.310 nan 0.000 0.481 104 W N 2.249 123.590 121.300 0.068 0.000 2.937 104 W HA 0.030 4.691 4.660 0.001 0.000 0.245 104 W C 2.404 178.965 176.519 0.070 0.000 1.306 104 W CA 0.258 57.639 57.345 0.060 0.000 1.470 104 W CB 0.092 29.561 29.460 0.015 0.000 1.132 104 W HN 0.880 nan 8.180 nan 0.000 0.675 105 S N -0.649 115.199 115.700 0.247 0.000 2.469 105 S HA -0.131 4.339 4.470 0.001 0.000 0.238 105 S C 0.442 175.139 174.600 0.160 0.000 0.998 105 S CA 0.637 58.936 58.200 0.164 0.000 0.957 105 S CB -0.476 62.785 63.200 0.101 0.000 0.764 105 S HN 0.010 nan 8.310 nan 0.000 0.514 106 D N 3.384 123.907 120.400 0.206 0.000 2.458 106 D HA 0.197 4.838 4.640 0.001 0.000 0.243 106 D C 0.765 177.173 176.300 0.179 0.000 1.146 106 D CA 0.612 54.723 54.000 0.185 0.000 0.877 106 D CB 1.210 42.156 40.800 0.242 0.000 1.176 106 D HN 0.569 nan 8.370 nan 0.000 0.461 107 T N -0.979 113.645 114.554 0.117 0.000 2.862 107 T HA 0.593 4.944 4.350 0.001 0.000 0.276 107 T C 0.912 175.664 174.700 0.086 0.000 0.974 107 T CA -0.031 62.125 62.100 0.093 0.000 0.966 107 T CB 1.517 70.421 68.868 0.061 0.000 1.072 107 T HN 0.609 nan 8.240 nan 0.000 0.538 108 G N 1.411 110.250 108.800 0.065 0.000 2.562 108 G HA2 -0.212 3.749 3.960 0.001 0.000 0.250 108 G HA3 -0.212 3.749 3.960 0.001 0.000 0.250 108 G C -0.365 174.582 174.900 0.079 0.000 1.269 108 G CA 0.019 45.151 45.100 0.052 0.000 0.919 108 G HN 1.159 nan 8.290 nan 0.000 0.574 109 N N 1.713 120.456 118.700 0.071 0.000 2.437 109 N HA 0.447 5.188 4.740 0.001 0.000 0.259 109 N C -0.512 175.127 175.510 0.215 0.000 0.983 109 N CA -0.468 52.653 53.050 0.118 0.000 0.937 109 N CB 0.255 38.758 38.487 0.026 0.000 1.122 109 N HN 0.592 nan 8.380 nan 0.000 0.499 110 N N 1.427 120.272 118.700 0.242 0.000 2.328 110 N HA 0.355 5.096 4.740 0.001 0.000 0.299 110 N C -1.453 173.890 175.510 -0.277 0.000 1.179 110 N CA -0.572 52.500 53.050 0.037 0.000 0.793 110 N CB 2.534 40.989 38.487 -0.053 0.000 1.366 110 N HN 0.224 nan 8.380 nan 0.000 0.493 111 V N 2.187 121.653 119.914 -0.747 0.000 2.417 111 V HA 0.482 4.602 4.120 0.001 0.000 0.291 111 V C -1.199 174.307 176.094 -0.981 0.000 1.024 111 V CA -0.091 61.655 62.300 -0.924 0.000 0.861 111 V CB 0.171 31.287 31.823 -1.178 0.000 0.985 111 V HN 0.622 nan 8.190 nan 0.000 0.436 112 Y N 4.570 124.739 120.300 -0.218 0.000 3.326 112 Y HA 0.843 5.394 4.550 0.001 0.000 0.306 112 Y C 1.389 177.177 175.900 -0.187 0.000 1.652 112 Y CA 0.272 58.258 58.100 -0.190 0.000 0.810 112 Y CB -0.134 38.231 38.460 -0.159 0.000 1.269 112 Y HN 0.937 nan 8.280 nan 0.000 0.744 113 G N 0.051 108.870 108.800 0.032 0.000 2.601 113 G HA2 -0.285 3.675 3.960 0.001 0.000 0.261 113 G HA3 -0.285 3.675 3.960 0.001 0.000 0.261 113 G C 0.754 175.679 174.900 0.043 0.000 1.289 113 G CA -0.105 44.968 45.100 -0.046 0.000 0.920 113 G HN 0.806 nan 8.290 nan 0.000 0.571 114 C N 0.103 119.396 119.300 -0.011 0.000 2.435 114 C HA 0.034 4.495 4.460 0.001 0.000 0.279 114 C C 3.003 177.783 174.990 -0.349 0.000 1.321 114 C CA 1.071 59.999 59.018 -0.151 0.000 1.752 114 C CB -1.387 26.345 27.740 -0.012 0.000 1.959 114 C HN 0.525 nan 8.230 nan 0.000 0.500 115 I N 1.814 122.164 120.570 -0.367 0.000 2.163 115 I HA -0.198 3.973 4.170 0.001 0.000 0.243 115 I C 2.535 178.422 176.117 -0.384 0.000 1.085 115 I CA 1.695 62.718 61.300 -0.463 0.000 1.347 115 I CB -1.318 36.402 38.000 -0.467 0.000 1.044 115 I HN 0.463 nan 8.210 nan 0.000 0.408 116 K N 0.502 120.709 120.400 -0.321 0.000 2.026 116 K HA -0.200 4.121 4.320 0.001 0.000 0.208 116 K C 2.131 178.607 176.600 -0.208 0.000 1.048 116 K CA 1.214 57.339 56.287 -0.270 0.000 0.929 116 K CB 0.054 32.406 32.500 -0.245 0.000 0.713 116 K HN 0.201 nan 8.250 nan 0.000 0.439 117 Q N 0.812 120.459 119.800 -0.255 0.000 2.096 117 Q HA -0.161 4.179 4.340 0.001 0.000 0.204 117 Q C 2.278 178.094 176.000 -0.308 0.000 0.982 117 Q CA 1.382 56.994 55.803 -0.319 0.000 0.850 117 Q CB -0.331 28.115 28.738 -0.487 0.000 0.901 117 Q HN 0.404 nan 8.270 nan 0.000 0.422 118 L N -0.768 120.252 121.223 -0.338 0.000 2.046 118 L HA -0.210 4.130 4.340 0.001 0.000 0.208 118 L C 2.410 179.147 176.870 -0.222 0.000 1.077 118 L CA 1.348 56.001 54.840 -0.311 0.000 0.747 118 L CB -0.600 41.249 42.059 -0.350 0.000 0.896 118 L HN 0.170 nan 8.230 nan 0.000 0.432 119 Y N 0.643 120.755 120.300 -0.312 0.000 2.165 119 Y HA -0.278 4.273 4.550 0.001 0.000 0.286 119 Y C 2.373 178.161 175.900 -0.187 0.000 1.155 119 Y CA 1.549 59.495 58.100 -0.256 0.000 1.164 119 Y CB -0.182 38.104 38.460 -0.290 0.000 0.978 119 Y HN 0.007 nan 8.280 nan 0.000 0.513 120 L N -0.515 120.660 121.223 -0.080 0.000 2.042 120 L HA -0.295 4.046 4.340 0.001 0.000 0.210 120 L C 2.432 179.185 176.870 -0.194 0.000 1.076 120 L CA 1.383 56.151 54.840 -0.121 0.000 0.749 120 L CB -0.703 41.288 42.059 -0.112 0.000 0.893 120 L HN 0.327 nan 8.230 nan 0.000 0.432 121 L N -0.479 120.619 121.223 -0.209 0.000 2.046 121 L HA -0.224 4.117 4.340 0.001 0.000 0.208 121 L C 2.618 179.372 176.870 -0.193 0.000 1.077 121 L CA 1.374 56.102 54.840 -0.188 0.000 0.747 121 L CB -0.509 41.436 42.059 -0.189 0.000 0.896 121 L HN 0.240 nan 8.230 nan 0.000 0.432 122 K N 0.285 120.531 120.400 -0.257 0.000 2.097 122 K HA -0.181 4.140 4.320 0.001 0.000 0.206 122 K C 2.125 178.562 176.600 -0.272 0.000 1.049 122 K CA 1.283 57.413 56.287 -0.262 0.000 0.933 122 K CB -0.044 32.253 32.500 -0.338 0.000 0.717 122 K HN 0.282 nan 8.250 nan 0.000 0.442 123 K N 0.716 120.908 120.400 -0.347 0.000 2.097 123 K HA -0.162 4.159 4.320 0.001 0.000 0.205 123 K C 2.068 178.583 176.600 -0.142 0.000 1.050 123 K CA 1.322 57.461 56.287 -0.246 0.000 0.938 123 K CB 0.028 32.401 32.500 -0.212 0.000 0.718 123 K HN 0.164 nan 8.250 nan 0.000 0.442 124 Q N 0.110 119.830 119.800 -0.133 0.000 2.389 124 Q HA 0.050 4.390 4.340 0.001 0.000 0.204 124 Q C -0.307 175.648 176.000 -0.073 0.000 0.944 124 Q CA 0.542 56.290 55.803 -0.091 0.000 0.908 124 Q CB 0.440 29.123 28.738 -0.091 0.000 1.002 124 Q HN 0.217 nan 8.270 nan 0.000 0.493 125 N N 0.316 118.966 118.700 -0.083 0.000 2.640 125 N HA 0.161 4.902 4.740 0.001 0.000 0.262 125 N C -0.367 175.108 175.510 -0.058 0.000 1.174 125 N CA -0.254 52.764 53.050 -0.054 0.000 0.791 125 N CB 1.120 39.581 38.487 -0.043 0.000 1.279 125 N HN -0.037 nan 8.380 nan 0.000 0.535 126 R N 0.559 121.031 120.500 -0.046 0.000 2.293 126 R HA -0.061 4.280 4.340 0.001 0.000 0.219 126 R C 1.033 177.316 176.300 -0.029 0.000 1.091 126 R CA 0.697 56.772 56.100 -0.042 0.000 1.004 126 R CB -0.474 29.807 30.300 -0.031 0.000 0.865 126 R HN 0.485 nan 8.270 nan 0.000 0.469 127 N N 0.134 118.824 118.700 -0.018 0.000 2.280 127 N HA -0.013 4.728 4.740 0.001 0.000 0.192 127 N C -0.602 174.873 175.510 -0.058 0.000 1.109 127 N CA -0.060 52.982 53.050 -0.013 0.000 0.855 127 N CB 0.270 38.779 38.487 0.037 0.000 0.974 127 N HN -0.028 nan 8.380 nan 0.000 0.482 128 L N 1.200 122.385 121.223 -0.064 0.000 2.261 128 L HA 0.429 4.770 4.340 0.001 0.000 0.289 128 L C -0.768 176.043 176.870 -0.098 0.000 1.059 128 L CA -0.389 54.397 54.840 -0.091 0.000 0.816 128 L CB 0.465 42.486 42.059 -0.063 0.000 1.191 128 L HN -0.156 nan 8.230 nan 0.000 0.431 129 K N 3.176 123.480 120.400 -0.160 0.000 2.110 129 K HA 0.675 4.995 4.320 0.001 0.000 0.263 129 K C -1.166 175.456 176.600 0.036 0.000 0.975 129 K CA -0.389 55.863 56.287 -0.059 0.000 0.895 129 K CB 1.944 34.384 32.500 -0.101 0.000 1.060 129 K HN 0.370 nan 8.250 nan 0.000 0.448 130 V N 4.415 124.402 119.914 0.121 0.000 2.407 130 V HA 0.390 4.511 4.120 0.001 0.000 0.291 130 V C -1.061 175.194 176.094 0.268 0.000 1.018 130 V CA -0.926 61.478 62.300 0.173 0.000 0.842 130 V CB 1.020 32.927 31.823 0.141 0.000 0.996 130 V HN 0.461 nan 8.190 nan 0.000 0.426 131 L N 5.031 126.354 121.223 0.168 0.000 2.331 131 L HA 0.603 4.944 4.340 0.001 0.000 0.275 131 L C -0.379 176.365 176.870 -0.210 0.000 1.022 131 L CA -0.578 54.280 54.840 0.029 0.000 0.812 131 L CB 1.538 43.620 42.059 0.039 0.000 1.257 131 L HN 0.542 nan 8.230 nan 0.000 0.435 132 L N 1.326 122.183 121.223 -0.608 0.000 2.290 132 L HA 0.492 4.833 4.340 0.001 0.000 0.284 132 L C 0.208 176.979 176.870 -0.165 0.000 1.078 132 L CA 0.537 54.953 54.840 -0.707 0.000 0.815 132 L CB 1.143 42.530 42.059 -1.120 0.000 1.162 132 L HN 0.617 nan 8.230 nan 0.000 0.435 133 S N 5.970 121.699 115.700 0.048 0.000 2.438 133 S HA 0.612 5.083 4.470 0.001 0.000 0.293 133 S C -0.334 174.517 174.600 0.417 0.000 1.141 133 S CA -0.627 57.743 58.200 0.283 0.000 1.080 133 S CB 0.022 63.489 63.200 0.446 0.000 0.978 133 S HN 0.545 nan 8.310 nan 0.000 0.479 134 I N 5.207 126.000 120.570 0.372 0.000 2.339 134 I HA 0.641 4.812 4.170 0.001 0.000 0.290 134 I C 0.971 177.340 176.117 0.420 0.000 0.994 134 I CA -0.083 61.415 61.300 0.330 0.000 1.191 134 I CB 1.116 39.285 38.000 0.283 0.000 1.343 134 I HN 0.954 nan 8.210 nan 0.000 0.458 135 G N 4.171 113.084 108.800 0.188 0.000 2.541 135 G HA2 0.360 4.321 3.960 0.001 0.000 0.208 135 G HA3 0.360 4.321 3.960 0.001 0.000 0.208 135 G C -0.058 174.410 174.900 -0.721 0.000 1.191 135 G CA 0.029 45.173 45.100 0.074 0.000 1.217 135 G HN 1.518 nan 8.290 nan 0.000 0.566 136 G N -2.731 105.641 108.800 -0.713 0.000 2.603 136 G HA2 0.176 4.137 3.960 0.001 0.000 0.686 136 G HA3 0.176 4.137 3.960 0.001 0.000 0.686 136 G C 0.612 175.267 174.900 -0.407 0.000 1.286 136 G CA 0.503 44.918 45.100 -1.143 0.000 0.871 136 G HN 1.539 nan 8.290 nan 0.000 0.568 137 W N -0.102 120.969 121.300 -0.382 0.000 2.333 137 W HA -0.075 4.585 4.660 0.001 0.000 0.316 137 W C 2.777 179.127 176.519 -0.281 0.000 1.215 137 W CA 2.266 59.441 57.345 -0.284 0.000 1.278 137 W CB -1.929 27.394 29.460 -0.228 0.000 1.154 137 W HN 0.695 nan 8.180 nan 0.000 0.486 138 T N 0.209 114.672 114.554 -0.153 0.000 2.684 138 T HA -0.242 4.109 4.350 0.001 0.000 0.267 138 T C 1.484 176.060 174.700 -0.207 0.000 1.036 138 T CA 1.993 63.935 62.100 -0.264 0.000 1.148 138 T CB -0.642 67.911 68.868 -0.525 0.000 0.863 138 T HN 0.030 nan 8.240 nan 0.000 0.436 139 Y N 1.028 121.214 120.300 -0.190 0.000 2.511 139 Y HA 0.300 4.850 4.550 0.001 0.000 0.279 139 Y C 2.661 178.393 175.900 -0.280 0.000 1.157 139 Y CA -0.904 57.044 58.100 -0.254 0.000 1.300 139 Y CB -0.849 37.404 38.460 -0.345 0.000 1.052 139 Y HN 0.105 nan 8.280 nan 0.000 0.529 140 S N 0.811 116.502 115.700 -0.015 0.000 2.402 140 S HA -0.140 4.331 4.470 0.001 0.000 0.233 140 S C -0.553 174.023 174.600 -0.039 0.000 1.030 140 S CA 1.366 59.608 58.200 0.071 0.000 1.003 140 S CB -1.013 62.270 63.200 0.138 0.000 0.813 140 S HN 0.357 nan 8.310 nan 0.000 0.477 141 P HA 0.003 nan 4.420 nan 0.000 0.225 141 P C 0.740 177.960 177.300 -0.134 0.000 1.148 141 P CA 0.798 63.869 63.100 -0.048 0.000 0.779 141 P CB -0.069 31.618 31.700 -0.022 0.000 0.780 142 N N -1.929 116.621 118.700 -0.250 0.000 2.422 142 N HA 0.033 4.773 4.740 0.001 0.000 0.181 142 N C 1.244 176.482 175.510 -0.453 0.000 1.080 142 N CA 0.561 53.421 53.050 -0.317 0.000 0.893 142 N CB -0.529 37.753 38.487 -0.342 0.000 0.973 142 N HN 0.172 nan 8.380 nan 0.000 0.456 143 F N 2.011 121.591 119.950 -0.618 0.000 2.060 143 F HA -0.060 4.468 4.527 0.001 0.000 0.295 143 F C 2.491 177.741 175.800 -0.916 0.000 1.120 143 F CA 1.022 58.369 58.000 -1.089 0.000 1.205 143 F CB -0.897 36.645 39.000 -2.431 0.000 0.986 143 F HN -0.007 nan 8.300 nan 0.000 0.470 144 A N 0.848 123.403 122.820 -0.441 0.000 1.869 144 A HA -0.215 4.106 4.320 0.001 0.000 0.218 144 A C 0.025 177.594 177.584 -0.024 0.000 1.203 144 A CA 2.332 54.361 52.037 -0.013 0.000 0.638 144 A CB -2.288 16.811 19.000 0.166 0.000 0.831 144 A HN 0.280 nan 8.150 nan 0.000 0.450 145 P HA -0.147 nan 4.420 nan 0.000 0.215 145 P C 1.650 178.930 177.300 -0.033 0.000 1.157 145 P CA 2.072 65.155 63.100 -0.029 0.000 0.863 145 P CB -0.289 31.388 31.700 -0.038 0.000 0.787 146 A N 0.585 123.359 122.820 -0.076 0.000 1.940 146 A HA -0.058 4.263 4.320 0.001 0.000 0.219 146 A C 2.380 179.963 177.584 -0.002 0.000 1.176 146 A CA 2.214 54.232 52.037 -0.032 0.000 0.631 146 A CB -1.467 17.511 19.000 -0.037 0.000 0.814 146 A HN 0.268 nan 8.150 nan 0.000 0.446 147 A N -0.052 122.748 122.820 -0.034 0.000 2.251 147 A HA 0.214 4.534 4.320 0.001 0.000 0.209 147 A C 2.134 179.760 177.584 0.071 0.000 1.187 147 A CA 1.204 53.254 52.037 0.020 0.000 0.823 147 A CB -0.656 18.379 19.000 0.059 0.000 0.846 147 A HN 0.883 nan 8.150 nan 0.000 0.486 148 S N -0.061 115.675 115.700 0.059 0.000 2.474 148 S HA -0.030 4.441 4.470 0.001 0.000 0.235 148 S C 1.014 175.650 174.600 0.059 0.000 0.997 148 S CA 1.107 59.349 58.200 0.069 0.000 0.949 148 S CB -0.844 62.389 63.200 0.056 0.000 0.766 148 S HN 0.787 nan 8.310 nan 0.000 0.517 149 T N -1.976 112.609 114.554 0.051 0.000 2.916 149 T HA 0.500 4.851 4.350 0.001 0.000 0.292 149 T C 0.188 174.920 174.700 0.053 0.000 1.055 149 T CA -0.319 61.810 62.100 0.048 0.000 1.009 149 T CB 1.769 70.660 68.868 0.040 0.000 1.118 149 T HN -0.009 nan 8.240 nan 0.000 0.497 150 D N 1.135 121.566 120.400 0.051 0.000 2.178 150 D HA -0.018 4.622 4.640 0.001 0.000 0.202 150 D C 2.171 178.506 176.300 0.057 0.000 0.974 150 D CA 1.575 55.608 54.000 0.054 0.000 0.841 150 D CB -0.304 40.525 40.800 0.048 0.000 0.953 150 D HN 0.711 nan 8.370 nan 0.000 0.478 151 A N 0.045 122.895 122.820 0.051 0.000 1.898 151 A HA 0.074 4.394 4.320 0.001 0.000 0.216 151 A C 2.362 179.984 177.584 0.063 0.000 1.181 151 A CA 1.778 53.845 52.037 0.051 0.000 0.620 151 A CB -1.321 17.702 19.000 0.038 0.000 0.819 151 A HN 0.360 nan 8.150 nan 0.000 0.442 152 G N -0.332 108.506 108.800 0.063 0.000 2.433 152 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 152 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 152 G C 1.762 176.737 174.900 0.126 0.000 1.186 152 G CA 0.921 46.069 45.100 0.080 0.000 0.779 152 G HN 0.564 nan 8.290 nan 0.000 0.543 153 R N 0.452 121.011 120.500 0.099 0.000 2.083 153 R HA -0.049 4.292 4.340 0.001 0.000 0.237 153 R C 2.660 179.051 176.300 0.152 0.000 1.137 153 R CA 1.530 57.690 56.100 0.101 0.000 0.951 153 R CB -0.288 30.049 30.300 0.063 0.000 0.851 153 R HN 0.313 nan 8.270 nan 0.000 0.434 154 K N 0.131 120.603 120.400 0.120 0.000 2.097 154 K HA -0.126 4.195 4.320 0.001 0.000 0.205 154 K C 1.860 178.539 176.600 0.131 0.000 1.050 154 K CA 1.358 57.715 56.287 0.117 0.000 0.938 154 K CB -0.180 32.370 32.500 0.084 0.000 0.718 154 K HN 0.059 nan 8.250 nan 0.000 0.442 155 N N 0.702 119.478 118.700 0.126 0.000 2.270 155 N HA -0.146 4.594 4.740 0.001 0.000 0.181 155 N C 1.493 177.086 175.510 0.138 0.000 1.016 155 N CA 0.734 53.846 53.050 0.104 0.000 0.870 155 N CB -0.128 38.402 38.487 0.073 0.000 0.979 155 N HN 0.080 nan 8.380 nan 0.000 0.431 156 F N 1.148 121.117 119.950 0.032 0.000 2.095 156 F HA -0.048 4.480 4.527 0.001 0.000 0.298 156 F C 2.130 177.958 175.800 0.046 0.000 1.104 156 F CA 1.654 59.676 58.000 0.037 0.000 1.232 156 F CB -0.854 38.177 39.000 0.052 0.000 0.987 156 F HN 0.098 nan 8.300 nan 0.000 0.475 157 A N 0.284 123.371 122.820 0.445 0.000 1.877 157 A HA -0.241 4.079 4.320 0.001 0.000 0.216 157 A C 2.354 180.017 177.584 0.131 0.000 1.186 157 A CA 1.964 54.180 52.037 0.299 0.000 0.620 157 A CB -0.937 18.199 19.000 0.226 0.000 0.822 157 A HN 0.499 nan 8.150 nan 0.000 0.443 158 K N -0.423 120.037 120.400 0.101 0.000 2.026 158 K HA -0.171 4.150 4.320 0.001 0.000 0.208 158 K C 2.199 178.804 176.600 0.008 0.000 1.048 158 K CA 2.174 58.493 56.287 0.053 0.000 0.929 158 K CB -0.428 32.104 32.500 0.053 0.000 0.713 158 K HN 0.623 nan 8.250 nan 0.000 0.439 159 T N -1.201 113.344 114.554 -0.016 0.000 2.746 159 T HA -0.040 4.310 4.350 0.001 0.000 0.267 159 T C 2.083 176.730 174.700 -0.088 0.000 1.039 159 T CA 1.062 63.130 62.100 -0.054 0.000 1.142 159 T CB -0.468 68.357 68.868 -0.071 0.000 0.866 159 T HN 0.273 nan 8.240 nan 0.000 0.444 160 A N 1.139 123.873 122.820 -0.143 0.000 1.902 160 A HA 0.069 4.390 4.320 0.001 0.000 0.217 160 A C 2.630 180.164 177.584 -0.084 0.000 1.181 160 A CA 1.560 53.508 52.037 -0.148 0.000 0.623 160 A CB -1.100 17.785 19.000 -0.193 0.000 0.818 160 A HN 0.414 nan 8.150 nan 0.000 0.443 161 V N 0.262 120.132 119.914 -0.074 0.000 2.515 161 V HA -0.207 3.914 4.120 0.001 0.000 0.250 161 V C 2.545 178.519 176.094 -0.200 0.000 1.058 161 V CA 2.292 64.503 62.300 -0.148 0.000 1.064 161 V CB -0.576 31.187 31.823 -0.099 0.000 0.675 161 V HN 0.620 nan 8.190 nan 0.000 0.461 162 K N 0.769 121.105 120.400 -0.107 0.000 2.097 162 K HA -0.118 4.203 4.320 0.001 0.000 0.206 162 K C 1.852 178.412 176.600 -0.066 0.000 1.049 162 K CA 1.683 57.919 56.287 -0.085 0.000 0.933 162 K CB -0.594 31.883 32.500 -0.039 0.000 0.717 162 K HN 0.429 nan 8.250 nan 0.000 0.442 163 L N 0.200 121.409 121.223 -0.023 0.000 2.093 163 L HA -0.106 4.234 4.340 0.001 0.000 0.208 163 L C 2.458 179.381 176.870 0.088 0.000 1.085 163 L CA 1.022 55.900 54.840 0.064 0.000 0.755 163 L CB -0.457 41.671 42.059 0.116 0.000 0.904 163 L HN 0.227 nan 8.230 nan 0.000 0.435 164 L N 0.160 121.407 121.223 0.039 0.000 2.017 164 L HA -0.261 4.080 4.340 0.001 0.000 0.208 164 L C 2.858 179.633 176.870 -0.158 0.000 1.073 164 L CA 1.616 56.469 54.840 0.022 0.000 0.745 164 L CB -0.303 41.665 42.059 -0.151 0.000 0.894 164 L HN 0.388 nan 8.230 nan 0.000 0.432 165 Q N -1.285 118.340 119.800 -0.291 0.000 2.170 165 Q HA -0.223 4.118 4.340 0.001 0.000 0.203 165 Q C 1.286 177.297 176.000 0.019 0.000 0.976 165 Q CA 1.837 57.543 55.803 -0.161 0.000 0.858 165 Q CB -0.311 28.264 28.738 -0.272 0.000 0.907 165 Q HN 0.478 nan 8.270 nan 0.000 0.433 166 D N 0.963 121.328 120.400 -0.058 0.000 2.162 166 D HA 0.042 4.682 4.640 0.001 0.000 0.205 166 D C 1.795 178.037 176.300 -0.097 0.000 0.964 166 D CA 0.843 54.831 54.000 -0.020 0.000 0.847 166 D CB 0.167 40.988 40.800 0.035 0.000 0.988 166 D HN 0.292 nan 8.370 nan 0.000 0.480 167 L N -0.467 120.583 121.223 -0.288 0.000 2.592 167 L HA 0.289 4.630 4.340 0.001 0.000 0.227 167 L C 1.032 177.296 176.870 -1.011 0.000 1.127 167 L CA 0.169 54.644 54.840 -0.608 0.000 0.884 167 L CB 0.044 41.726 42.059 -0.628 0.000 1.065 167 L HN 0.035 nan 8.230 nan 0.000 0.457 168 G N 0.387 108.521 108.800 -1.110 0.000 2.248 168 G HA2 -0.276 3.685 3.960 0.001 0.000 0.263 168 G HA3 -0.276 3.685 3.960 0.001 0.000 0.263 168 G C -0.129 174.230 174.900 -0.902 0.000 1.082 168 G CA -0.373 43.742 45.100 -1.641 0.000 0.863 168 G HN 0.103 nan 8.290 nan 0.000 0.495 169 F N -0.092 119.674 119.950 -0.306 0.000 2.370 169 F HA 0.447 4.975 4.527 0.001 0.000 0.324 169 F C 1.342 177.221 175.800 0.131 0.000 1.116 169 F CA -1.006 56.954 58.000 -0.067 0.000 1.123 169 F CB 0.798 39.751 39.000 -0.078 0.000 1.238 169 F HN 0.031 nan 8.300 nan 0.000 0.536 170 D N 0.431 121.075 120.400 0.407 0.000 2.349 170 D HA 0.296 4.937 4.640 0.001 0.000 0.214 170 D C 0.738 177.296 176.300 0.431 0.000 1.063 170 D CA 0.504 54.790 54.000 0.476 0.000 0.847 170 D CB 0.756 41.761 40.800 0.341 0.000 0.933 170 D HN 0.672 nan 8.370 nan 0.000 0.513 171 G N 0.135 109.085 108.800 0.249 0.000 2.324 171 G HA2 0.351 4.312 3.960 0.001 0.000 0.293 171 G HA3 0.351 4.312 3.960 0.001 0.000 0.293 171 G C -2.007 172.910 174.900 0.028 0.000 1.297 171 G CA -0.894 44.290 45.100 0.141 0.000 0.853 171 G HN 0.029 nan 8.290 nan 0.000 0.535 172 L N 0.154 121.380 121.223 0.005 0.000 2.381 172 L HA 0.675 5.016 4.340 0.001 0.000 0.268 172 L C -1.173 175.696 176.870 -0.001 0.000 0.997 172 L CA -0.851 53.980 54.840 -0.016 0.000 0.818 172 L CB 2.413 44.492 42.059 0.034 0.000 1.310 172 L HN 0.665 nan 8.230 nan 0.000 0.416 173 D N 2.212 122.631 120.400 0.032 0.000 2.505 173 D HA 0.579 5.220 4.640 0.001 0.000 0.249 173 D C -1.104 175.308 176.300 0.187 0.000 1.082 173 D CA -0.247 53.788 54.000 0.059 0.000 0.839 173 D CB 1.544 42.381 40.800 0.062 0.000 1.317 173 D HN 0.322 nan 8.370 nan 0.000 0.497 174 I N 2.832 123.519 120.570 0.194 0.000 2.362 174 I HA 0.292 4.463 4.170 0.001 0.000 0.289 174 I C -0.803 175.454 176.117 0.234 0.000 0.994 174 I CA -0.833 60.632 61.300 0.275 0.000 1.158 174 I CB 1.737 39.916 38.000 0.298 0.000 1.315 174 I HN 0.264 nan 8.210 nan 0.000 0.451 175 D N 6.530 127.076 120.400 0.244 0.000 2.479 175 D HA 0.142 4.783 4.640 0.001 0.000 0.247 175 D C -1.015 175.317 176.300 0.052 0.000 1.119 175 D CA -0.123 53.993 54.000 0.192 0.000 0.922 175 D CB 0.774 41.739 40.800 0.275 0.000 1.014 175 D HN 0.343 nan 8.370 nan 0.000 0.510 176 W N 2.651 123.675 121.300 -0.460 0.000 2.283 176 W HA 0.355 5.016 4.660 0.001 0.000 0.317 176 W C -0.766 175.517 176.519 -0.393 0.000 1.042 176 W CA -1.163 55.735 57.345 -0.747 0.000 1.348 176 W CB 0.370 28.894 29.460 -1.560 0.000 1.216 176 W HN 0.157 nan 8.180 nan 0.000 0.404 177 E N 6.095 126.300 120.200 0.009 0.000 2.256 177 E HA 0.322 4.673 4.350 0.001 0.000 0.243 177 E C -1.465 174.952 176.600 -0.304 0.000 0.925 177 E CA -0.222 55.701 56.400 -0.796 0.000 0.748 177 E CB 0.995 30.116 29.700 -0.963 0.000 1.206 177 E HN 0.235 nan 8.360 nan 0.000 0.428 178 Y N 0.202 120.638 120.300 0.228 0.000 2.609 178 Y HA 0.344 4.895 4.550 0.001 0.000 0.336 178 Y C -2.514 173.261 175.900 -0.207 0.000 1.129 178 Y CA -3.016 55.077 58.100 -0.013 0.000 1.040 178 Y CB 0.945 39.370 38.460 -0.058 0.000 1.310 178 Y HN 0.260 nan 8.280 nan 0.000 0.460 179 P HA 0.101 nan 4.420 nan 0.000 0.264 179 P C -0.185 177.031 177.300 -0.139 0.000 1.193 179 P CA 0.393 63.128 63.100 -0.609 0.000 0.763 179 P CB 0.632 31.853 31.700 -0.799 0.000 0.810 180 E N 1.708 121.907 120.200 -0.001 0.000 2.452 180 E HA 0.025 4.376 4.350 0.001 0.000 0.197 180 E C 0.306 176.907 176.600 0.001 0.000 1.022 180 E CA 0.211 56.628 56.400 0.028 0.000 0.890 180 E CB 0.045 29.797 29.700 0.086 0.000 0.918 180 E HN 0.570 nan 8.360 nan 0.000 0.496 181 N N -1.205 117.484 118.700 -0.018 0.000 3.106 181 N HA 0.004 4.744 4.740 0.001 0.000 0.253 181 N C -0.178 175.309 175.510 -0.039 0.000 1.506 181 N CA -0.597 52.446 53.050 -0.012 0.000 0.876 181 N CB 0.447 38.947 38.487 0.020 0.000 1.452 181 N HN -0.266 nan 8.380 nan 0.000 0.542 182 D N -0.980 119.419 120.400 -0.003 0.000 2.123 182 D HA -0.202 4.439 4.640 0.001 0.000 0.196 182 D C 1.484 177.786 176.300 0.004 0.000 0.992 182 D CA 1.704 55.714 54.000 0.017 0.000 0.833 182 D CB 0.208 41.066 40.800 0.096 0.000 0.954 182 D HN 0.575 nan 8.370 nan 0.000 0.455 183 Q N 0.295 120.114 119.800 0.033 0.000 2.050 183 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 183 Q C 2.123 178.151 176.000 0.047 0.000 0.980 183 Q CA 1.708 57.543 55.803 0.053 0.000 0.840 183 Q CB -0.263 28.514 28.738 0.065 0.000 0.898 183 Q HN 0.429 nan 8.270 nan 0.000 0.424 184 Q N -0.801 119.023 119.800 0.040 0.000 2.084 184 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 184 Q C 2.041 177.969 176.000 -0.120 0.000 0.978 184 Q CA 1.349 57.190 55.803 0.063 0.000 0.844 184 Q CB -0.290 28.502 28.738 0.090 0.000 0.898 184 Q HN 0.515 nan 8.270 nan 0.000 0.426 185 A N 1.469 124.149 122.820 -0.233 0.000 1.902 185 A HA -0.228 4.093 4.320 0.001 0.000 0.217 185 A C 1.793 179.199 177.584 -0.297 0.000 1.181 185 A CA 1.611 53.410 52.037 -0.396 0.000 0.623 185 A CB -0.490 18.077 19.000 -0.721 0.000 0.818 185 A HN 0.297 nan 8.150 nan 0.000 0.443 186 N N 0.488 119.094 118.700 -0.157 0.000 2.142 186 N HA -0.122 4.619 4.740 0.001 0.000 0.186 186 N C 1.128 176.689 175.510 0.085 0.000 1.023 186 N CA 1.530 54.609 53.050 0.049 0.000 0.852 186 N CB -0.465 38.097 38.487 0.125 0.000 0.998 186 N HN 0.435 nan 8.380 nan 0.000 0.424 187 D N 0.320 120.785 120.400 0.109 0.000 2.144 187 D HA -0.126 4.515 4.640 0.001 0.000 0.199 187 D C 1.709 178.162 176.300 0.254 0.000 0.984 187 D CA 0.376 54.479 54.000 0.172 0.000 0.834 187 D CB -0.343 40.584 40.800 0.212 0.000 0.955 187 D HN 0.125 nan 8.370 nan 0.000 0.465 188 F N 1.824 121.789 119.950 0.024 0.000 2.102 188 F HA -0.182 4.346 4.527 0.001 0.000 0.298 188 F C 2.242 178.014 175.800 -0.046 0.000 1.105 188 F CA 0.557 58.555 58.000 -0.004 0.000 1.239 188 F CB -0.772 38.034 39.000 -0.323 0.000 0.991 188 F HN -0.211 nan 8.300 nan 0.000 0.474 189 V N 0.923 120.872 119.914 0.059 0.000 2.255 189 V HA -0.339 3.782 4.120 0.001 0.000 0.247 189 V C 2.715 178.826 176.094 0.027 0.000 1.051 189 V CA 2.046 64.326 62.300 -0.035 0.000 1.018 189 V CB -0.878 30.956 31.823 0.018 0.000 0.641 189 V HN 0.320 nan 8.190 nan 0.000 0.445 190 L N -0.892 120.375 121.223 0.074 0.000 2.012 190 L HA -0.226 4.115 4.340 0.001 0.000 0.210 190 L C 2.499 179.408 176.870 0.065 0.000 1.073 190 L CA 1.499 56.380 54.840 0.069 0.000 0.748 190 L CB -0.719 41.388 42.059 0.079 0.000 0.891 190 L HN 0.359 nan 8.230 nan 0.000 0.431 191 L N -0.003 121.273 121.223 0.088 0.000 1.989 191 L HA -0.240 4.100 4.340 0.001 0.000 0.211 191 L C 2.384 179.270 176.870 0.026 0.000 1.071 191 L CA 1.802 56.660 54.840 0.031 0.000 0.749 191 L CB -0.500 41.566 42.059 0.012 0.000 0.890 191 L HN 0.093 nan 8.230 nan 0.000 0.431 192 L N -0.528 120.720 121.223 0.042 0.000 2.042 192 L HA -0.253 4.088 4.340 0.001 0.000 0.210 192 L C 2.649 179.526 176.870 0.011 0.000 1.076 192 L CA 1.744 56.579 54.840 -0.009 0.000 0.749 192 L CB -0.692 41.282 42.059 -0.142 0.000 0.893 192 L HN 0.317 nan 8.230 nan 0.000 0.432 193 K N 0.590 120.999 120.400 0.015 0.000 2.063 193 K HA -0.249 4.071 4.320 0.001 0.000 0.208 193 K C 1.936 178.571 176.600 0.057 0.000 1.048 193 K CA 1.624 57.931 56.287 0.034 0.000 0.928 193 K CB -0.166 32.355 32.500 0.036 0.000 0.713 193 K HN 0.037 nan 8.250 nan 0.000 0.442 194 E N -0.152 120.086 120.200 0.064 0.000 2.077 194 E HA -0.099 4.252 4.350 0.001 0.000 0.193 194 E C 1.863 178.529 176.600 0.110 0.000 0.989 194 E CA 1.383 57.834 56.400 0.085 0.000 0.800 194 E CB -0.226 29.526 29.700 0.087 0.000 0.746 194 E HN 0.161 nan 8.360 nan 0.000 0.452 195 V N 0.419 120.405 119.914 0.120 0.000 2.358 195 V HA -0.211 3.910 4.120 0.001 0.000 0.246 195 V C 2.409 178.576 176.094 0.122 0.000 1.047 195 V CA 1.857 64.248 62.300 0.152 0.000 1.035 195 V CB -0.507 31.430 31.823 0.189 0.000 0.658 195 V HN 0.156 nan 8.190 nan 0.000 0.452 196 R N 0.829 121.386 120.500 0.095 0.000 2.083 196 R HA -0.155 4.186 4.340 0.001 0.000 0.237 196 R C 2.305 178.674 176.300 0.115 0.000 1.137 196 R CA 2.514 58.672 56.100 0.097 0.000 0.951 196 R CB -1.271 29.074 30.300 0.076 0.000 0.851 196 R HN 0.511 nan 8.270 nan 0.000 0.434 197 T N 0.283 114.899 114.554 0.103 0.000 2.684 197 T HA -0.130 4.221 4.350 0.001 0.000 0.267 197 T C 1.786 176.560 174.700 0.123 0.000 1.036 197 T CA 1.602 63.765 62.100 0.104 0.000 1.148 197 T CB -0.558 68.362 68.868 0.088 0.000 0.863 197 T HN 0.449 nan 8.240 nan 0.000 0.436 198 A N 1.035 123.931 122.820 0.127 0.000 1.933 198 A HA 0.038 4.358 4.320 0.001 0.000 0.218 198 A C 2.310 180.003 177.584 0.181 0.000 1.175 198 A CA 1.126 53.248 52.037 0.141 0.000 0.628 198 A CB -0.815 18.261 19.000 0.127 0.000 0.814 198 A HN 0.471 nan 8.150 nan 0.000 0.444 199 L N -0.444 120.887 121.223 0.180 0.000 2.046 199 L HA -0.194 4.147 4.340 0.001 0.000 0.208 199 L C 2.100 179.173 176.870 0.338 0.000 1.077 199 L CA 1.454 56.444 54.840 0.251 0.000 0.747 199 L CB -0.610 41.579 42.059 0.217 0.000 0.896 199 L HN 0.331 nan 8.230 nan 0.000 0.432 200 D N -0.483 120.059 120.400 0.236 0.000 2.117 200 D HA -0.132 4.509 4.640 0.001 0.000 0.198 200 D C 2.375 178.777 176.300 0.171 0.000 0.982 200 D CA 1.432 55.551 54.000 0.199 0.000 0.828 200 D CB -0.088 40.801 40.800 0.148 0.000 0.967 200 D HN 0.182 nan 8.370 nan 0.000 0.464 201 S N 0.285 116.081 115.700 0.160 0.000 2.353 201 S HA -0.213 4.258 4.470 0.001 0.000 0.222 201 S C 1.916 176.593 174.600 0.129 0.000 1.035 201 S CA 0.965 59.240 58.200 0.125 0.000 1.025 201 S CB -0.640 62.633 63.200 0.122 0.000 0.902 201 S HN 0.364 nan 8.310 nan 0.000 0.440 202 Y N 2.183 122.548 120.300 0.107 0.000 2.165 202 Y HA -0.190 4.361 4.550 0.001 0.000 0.286 202 Y C 2.737 178.733 175.900 0.161 0.000 1.155 202 Y CA 1.581 59.747 58.100 0.109 0.000 1.164 202 Y CB -0.790 37.720 38.460 0.084 0.000 0.978 202 Y HN 0.254 nan 8.280 nan 0.000 0.513 203 S N -0.024 115.748 115.700 0.121 0.000 2.355 203 S HA -0.185 4.286 4.470 0.001 0.000 0.222 203 S C 2.315 176.868 174.600 -0.079 0.000 1.031 203 S CA 1.329 59.577 58.200 0.081 0.000 0.993 203 S CB -0.948 62.380 63.200 0.213 0.000 0.859 203 S HN 0.678 nan 8.310 nan 0.000 0.453 204 A N 1.310 124.115 122.820 -0.025 0.000 1.892 204 A HA 0.055 4.376 4.320 0.001 0.000 0.218 204 A C 2.421 179.959 177.584 -0.077 0.000 1.188 204 A CA 2.139 54.155 52.037 -0.034 0.000 0.631 204 A CB -1.338 17.663 19.000 0.001 0.000 0.822 204 A HN 0.795 nan 8.150 nan 0.000 0.447 205 A N -1.354 121.400 122.820 -0.111 0.000 2.016 205 A HA 0.004 4.324 4.320 0.001 0.000 0.217 205 A C 1.554 179.019 177.584 -0.197 0.000 1.162 205 A CA 1.317 53.279 52.037 -0.126 0.000 0.662 205 A CB -0.133 18.814 19.000 -0.087 0.000 0.812 205 A HN 0.559 nan 8.150 nan 0.000 0.450 206 N N -1.870 116.608 118.700 -0.369 0.000 2.143 206 N HA 0.291 5.032 4.740 0.001 0.000 0.229 206 N C 0.168 175.511 175.510 -0.280 0.000 1.294 206 N CA 0.840 53.668 53.050 -0.371 0.000 0.883 206 N CB 1.334 39.489 38.487 -0.553 0.000 1.148 206 N HN 0.361 nan 8.380 nan 0.000 0.511 207 A N -0.072 122.621 122.820 -0.212 0.000 2.543 207 A HA 0.524 4.844 4.320 0.001 0.000 0.279 207 A C 1.024 178.538 177.584 -0.116 0.000 0.917 207 A CA 0.156 52.125 52.037 -0.114 0.000 1.036 207 A CB -0.267 18.749 19.000 0.025 0.000 1.227 207 A HN 0.079 nan 8.150 nan 0.000 0.503 208 G N -0.305 108.435 108.800 -0.101 0.000 2.390 208 G HA2 0.113 4.073 3.960 0.001 0.000 0.299 208 G HA3 0.113 4.073 3.960 0.001 0.000 0.299 208 G C 1.622 176.476 174.900 -0.076 0.000 1.002 208 G CA 1.228 46.282 45.100 -0.077 0.000 0.979 208 G HN 2.273 nan 8.290 nan 0.000 0.513 209 G N -1.599 107.154 108.800 -0.078 0.000 2.184 209 G HA2 -0.168 3.793 3.960 0.001 0.000 0.264 209 G HA3 -0.168 3.793 3.960 0.001 0.000 0.264 209 G C 0.526 175.362 174.900 -0.108 0.000 0.975 209 G CA 1.218 46.282 45.100 -0.060 0.000 0.642 209 G HN 1.947 nan 8.290 nan 0.000 0.536 210 Q N 0.348 120.023 119.800 -0.209 0.000 2.348 210 Q HA 0.190 4.530 4.340 0.001 0.000 0.331 210 Q C 0.291 176.030 176.000 -0.435 0.000 1.099 210 Q CA 0.481 56.072 55.803 -0.353 0.000 1.021 210 Q CB 0.115 28.508 28.738 -0.574 0.000 1.166 210 Q HN 0.636 nan 8.270 nan 0.000 0.393 211 H N 4.645 123.510 119.070 -0.342 0.000 2.846 211 H HA 0.275 4.832 4.556 0.001 0.000 0.278 211 H C -1.146 174.052 175.328 -0.216 0.000 1.117 211 H CA -0.421 55.501 56.048 -0.210 0.000 1.406 211 H CB -0.258 29.465 29.762 -0.065 0.000 1.445 211 H HN 0.452 nan 8.280 nan 0.000 0.469 212 F N 4.505 124.287 119.950 -0.279 0.000 2.389 212 F HA 0.213 4.740 4.527 0.001 0.000 0.337 212 F C 0.208 175.770 175.800 -0.396 0.000 1.112 212 F CA -0.603 57.285 58.000 -0.186 0.000 1.192 212 F CB 0.585 39.583 39.000 -0.003 0.000 1.185 212 F HN 0.384 nan 8.300 nan 0.000 0.552 213 L N 3.347 124.598 121.223 0.046 0.000 2.399 213 L HA 0.489 4.830 4.340 0.001 0.000 0.266 213 L C -0.813 176.043 176.870 -0.024 0.000 1.114 213 L CA -0.837 53.996 54.840 -0.011 0.000 0.804 213 L CB 1.204 43.327 42.059 0.106 0.000 1.146 213 L HN 0.402 nan 8.230 nan 0.000 0.451 214 L N 2.340 123.512 121.223 -0.085 0.000 2.439 214 L HA 0.639 4.980 4.340 0.001 0.000 0.270 214 L C -0.291 176.425 176.870 -0.257 0.000 0.972 214 L CA 0.174 54.951 54.840 -0.106 0.000 0.836 214 L CB 1.855 43.886 42.059 -0.048 0.000 1.255 214 L HN 0.777 nan 8.230 nan 0.000 0.404 215 T N 1.859 116.227 114.554 -0.310 0.000 2.838 215 T HA 0.913 5.263 4.350 0.001 0.000 0.292 215 T C -0.640 173.899 174.700 -0.268 0.000 1.113 215 T CA -0.197 61.624 62.100 -0.465 0.000 1.008 215 T CB 1.666 70.068 68.868 -0.777 0.000 1.259 215 T HN 1.083 nan 8.240 nan 0.000 0.520 216 V N -2.133 117.626 119.914 -0.259 0.000 3.049 216 V HA 0.965 5.086 4.120 0.001 0.000 0.309 216 V C -0.241 175.906 176.094 0.089 0.000 1.148 216 V CA -1.287 60.974 62.300 -0.065 0.000 0.990 216 V CB 1.207 32.930 31.823 -0.166 0.000 1.039 216 V HN 1.529 nan 8.190 nan 0.000 0.430 217 A N 2.599 125.550 122.820 0.217 0.000 2.328 217 A HA 0.856 5.177 4.320 0.001 0.000 0.284 217 A C 0.408 178.168 177.584 0.295 0.000 1.160 217 A CA 0.194 52.406 52.037 0.293 0.000 0.818 217 A CB 0.287 19.497 19.000 0.351 0.000 1.087 217 A HN 1.886 nan 8.150 nan 0.000 0.504 218 S N 2.914 118.798 115.700 0.306 0.000 2.536 218 S HA 0.807 5.277 4.470 0.001 0.000 0.298 218 S C -2.965 171.834 174.600 0.331 0.000 1.083 218 S CA -1.596 56.834 58.200 0.383 0.000 0.995 218 S CB 1.909 65.422 63.200 0.523 0.000 1.058 218 S HN 0.588 nan 8.310 nan 0.000 0.488 219 P HA 0.302 nan 4.420 nan 0.000 0.274 219 P C 0.022 177.445 177.300 0.205 0.000 1.231 219 P CA -0.406 62.844 63.100 0.250 0.000 0.790 219 P CB 1.147 32.880 31.700 0.055 0.000 0.951 220 A N 2.400 125.269 122.820 0.082 0.000 2.288 220 A HA 0.330 4.651 4.320 0.001 0.000 0.216 220 A C 1.311 178.861 177.584 -0.058 0.000 1.199 220 A CA 0.358 52.444 52.037 0.082 0.000 0.891 220 A CB -0.583 18.512 19.000 0.158 0.000 0.923 220 A HN 0.625 nan 8.150 nan 0.000 0.500 221 G N 0.920 109.615 108.800 -0.175 0.000 2.354 221 G HA2 0.407 4.368 3.960 0.001 0.000 0.266 221 G HA3 0.407 4.368 3.960 0.001 0.000 0.266 221 G C -1.453 173.410 174.900 -0.061 0.000 1.242 221 G CA -0.761 44.242 45.100 -0.162 0.000 0.923 221 G HN 0.059 nan 8.290 nan 0.000 0.476 222 P HA -0.162 nan 4.420 nan 0.000 0.216 222 P C 1.391 178.652 177.300 -0.066 0.000 1.157 222 P CA 1.139 64.221 63.100 -0.031 0.000 0.880 222 P CB 0.331 32.029 31.700 -0.002 0.000 0.791 223 D N -0.623 119.750 120.400 -0.044 0.000 2.123 223 D HA -0.170 4.471 4.640 0.001 0.000 0.196 223 D C 1.790 178.019 176.300 -0.117 0.000 0.992 223 D CA 1.408 55.367 54.000 -0.068 0.000 0.833 223 D CB -0.338 40.434 40.800 -0.048 0.000 0.954 223 D HN 0.130 nan 8.370 nan 0.000 0.455 224 K N 0.496 120.785 120.400 -0.185 0.000 2.057 224 K HA 0.041 4.362 4.320 0.001 0.000 0.206 224 K C 2.224 178.730 176.600 -0.157 0.000 1.050 224 K CA 0.255 56.396 56.287 -0.244 0.000 0.935 224 K CB -0.386 31.813 32.500 -0.502 0.000 0.715 224 K HN 0.178 nan 8.250 nan 0.000 0.439 225 I N 1.105 121.581 120.570 -0.157 0.000 2.208 225 I HA -0.330 3.841 4.170 0.001 0.000 0.245 225 I C 1.691 177.703 176.117 -0.175 0.000 1.097 225 I CA 1.157 62.334 61.300 -0.205 0.000 1.363 225 I CB -0.247 37.550 38.000 -0.339 0.000 1.051 225 I HN 0.069 nan 8.210 nan 0.000 0.413 226 K N 0.554 120.873 120.400 -0.135 0.000 2.160 226 K HA -0.121 4.199 4.320 0.001 0.000 0.206 226 K C 2.041 178.609 176.600 -0.053 0.000 1.047 226 K CA 1.127 57.360 56.287 -0.091 0.000 0.930 226 K CB -0.960 31.498 32.500 -0.070 0.000 0.720 226 K HN 0.272 nan 8.250 nan 0.000 0.450 227 V N 1.658 121.532 119.914 -0.066 0.000 2.453 227 V HA -0.112 4.009 4.120 0.001 0.000 0.247 227 V C 1.508 177.554 176.094 -0.081 0.000 1.048 227 V CA 0.698 62.960 62.300 -0.064 0.000 1.049 227 V CB -0.487 31.280 31.823 -0.094 0.000 0.672 227 V HN 0.145 nan 8.190 nan 0.000 0.457 228 L N 0.275 121.459 121.223 -0.065 0.000 2.467 228 L HA 0.147 4.488 4.340 0.001 0.000 0.270 228 L C 0.261 177.185 176.870 0.090 0.000 1.205 228 L CA 0.217 55.030 54.840 -0.045 0.000 0.828 228 L CB -0.168 41.919 42.059 0.047 0.000 1.101 228 L HN 0.316 nan 8.230 nan 0.000 0.479 229 H N 3.400 122.469 119.070 -0.001 0.000 2.702 229 H HA 0.183 4.740 4.556 0.001 0.000 0.252 229 H C 0.809 176.171 175.328 0.057 0.000 1.493 229 H CA -0.607 55.443 56.048 0.004 0.000 1.273 229 H CB 0.689 30.447 29.762 -0.006 0.000 1.537 229 H HN 0.574 nan 8.280 nan 0.000 0.547 230 L N 1.287 122.619 121.223 0.181 0.000 1.990 230 L HA -0.261 4.080 4.340 0.001 0.000 0.213 230 L C 2.262 179.274 176.870 0.235 0.000 1.072 230 L CA 1.591 56.558 54.840 0.211 0.000 0.755 230 L CB -0.301 41.752 42.059 -0.010 0.000 0.889 230 L HN 0.512 nan 8.230 nan 0.000 0.432 231 K N -0.196 120.278 120.400 0.123 0.000 2.026 231 K HA -0.167 4.153 4.320 0.001 0.000 0.208 231 K C 1.798 178.468 176.600 0.116 0.000 1.048 231 K CA 1.584 57.935 56.287 0.107 0.000 0.929 231 K CB -0.264 32.264 32.500 0.046 0.000 0.713 231 K HN 0.308 nan 8.250 nan 0.000 0.439 232 D N 0.768 121.227 120.400 0.098 0.000 2.117 232 D HA -0.142 4.498 4.640 0.001 0.000 0.197 232 D C 1.930 178.259 176.300 0.048 0.000 0.987 232 D CA 1.289 55.332 54.000 0.071 0.000 0.829 232 D CB -0.092 40.755 40.800 0.079 0.000 0.961 232 D HN 0.201 nan 8.370 nan 0.000 0.460 233 M N 0.258 119.893 119.600 0.058 0.000 2.067 233 M HA -0.162 4.319 4.480 0.001 0.000 0.260 233 M C 1.930 178.211 176.300 -0.031 0.000 1.069 233 M CA 1.309 56.550 55.300 -0.099 0.000 1.117 233 M CB -0.251 32.229 32.600 -0.199 0.000 1.334 233 M HN -0.143 nan 8.290 nan 0.000 0.407 234 D N 0.008 120.589 120.400 0.302 0.000 2.228 234 D HA -0.238 4.403 4.640 0.001 0.000 0.203 234 D C 1.933 178.331 176.300 0.163 0.000 0.988 234 D CA 1.245 55.477 54.000 0.387 0.000 0.864 234 D CB -0.000 41.092 40.800 0.487 0.000 0.928 234 D HN 0.172 nan 8.370 nan 0.000 0.469 235 Q N -0.350 119.510 119.800 0.100 0.000 2.226 235 Q HA -0.100 4.240 4.340 0.001 0.000 0.204 235 Q C 1.376 177.397 176.000 0.036 0.000 0.975 235 Q CA 1.325 57.166 55.803 0.064 0.000 0.866 235 Q CB -0.062 28.706 28.738 0.050 0.000 0.915 235 Q HN 0.325 nan 8.270 nan 0.000 0.440 236 Q N -0.818 118.975 119.800 -0.011 0.000 2.356 236 Q HA 0.253 4.594 4.340 0.001 0.000 0.205 236 Q C -0.147 175.818 176.000 -0.058 0.000 0.901 236 Q CA 0.143 55.928 55.803 -0.030 0.000 0.938 236 Q CB 0.685 29.380 28.738 -0.072 0.000 1.081 236 Q HN 0.315 nan 8.270 nan 0.000 0.517 237 L N 0.408 121.579 121.223 -0.087 0.000 2.334 237 L HA 0.318 4.659 4.340 0.001 0.000 0.272 237 L C 0.983 177.857 176.870 0.006 0.000 1.020 237 L CA -0.531 54.222 54.840 -0.144 0.000 0.812 237 L CB 1.278 43.075 42.059 -0.436 0.000 1.264 237 L HN -0.159 nan 8.230 nan 0.000 0.439 238 D N 1.128 121.523 120.400 -0.007 0.000 2.216 238 D HA 0.095 4.736 4.640 0.001 0.000 0.208 238 D C -0.305 176.197 176.300 0.336 0.000 0.960 238 D CA 1.369 55.473 54.000 0.173 0.000 0.861 238 D CB 0.611 41.524 40.800 0.188 0.000 0.985 238 D HN 0.343 nan 8.370 nan 0.000 0.493 239 F N -2.342 117.629 119.950 0.034 0.000 2.799 239 F HA 0.461 4.988 4.527 0.001 0.000 0.316 239 F C -2.249 173.599 175.800 0.081 0.000 1.155 239 F CA -1.675 56.401 58.000 0.128 0.000 0.916 239 F CB 0.389 39.426 39.000 0.062 0.000 1.294 239 F HN -0.344 nan 8.300 nan 0.000 0.447 240 W N 1.703 123.120 121.300 0.195 0.000 2.532 240 W HA 0.547 5.208 4.660 0.001 0.000 0.321 240 W C -0.814 175.770 176.519 0.109 0.000 1.037 240 W CA -0.818 56.565 57.345 0.063 0.000 1.220 240 W CB 1.419 30.851 29.460 -0.048 0.000 1.361 240 W HN 0.317 nan 8.180 nan 0.000 0.468 241 N N 3.663 122.551 118.700 0.314 0.000 2.462 241 N HA 0.186 4.927 4.740 0.001 0.000 0.242 241 N C -1.029 174.586 175.510 0.175 0.000 1.010 241 N CA -0.555 52.644 53.050 0.248 0.000 0.939 241 N CB 1.351 40.004 38.487 0.277 0.000 1.127 241 N HN 0.368 nan 8.380 nan 0.000 0.509 242 L N 2.940 124.199 121.223 0.060 0.000 2.369 242 L HA 0.254 4.595 4.340 0.001 0.000 0.279 242 L C 0.385 177.202 176.870 -0.089 0.000 1.108 242 L CA 0.212 55.034 54.840 -0.029 0.000 0.852 242 L CB 0.255 42.236 42.059 -0.128 0.000 1.169 242 L HN 0.438 nan 8.230 nan 0.000 0.452 243 M N 6.350 125.868 119.600 -0.137 0.000 3.436 243 M HA 0.217 4.698 4.480 0.001 0.000 0.240 243 M C 0.711 176.631 176.300 -0.633 0.000 1.469 243 M CA -0.039 54.908 55.300 -0.589 0.000 1.622 243 M CB 0.097 32.490 32.600 -0.345 0.000 1.098 243 M HN 0.788 nan 8.290 nan 0.000 0.568 244 A N 3.400 125.924 122.820 -0.494 0.000 3.077 244 A HA 0.378 4.699 4.320 0.001 0.000 0.255 244 A C -0.731 176.574 177.584 -0.465 0.000 1.728 244 A CA -0.158 51.743 52.037 -0.227 0.000 1.383 244 A CB -0.958 18.016 19.000 -0.045 0.000 1.097 244 A HN 0.730 nan 8.150 nan 0.000 0.634 245 Y N -4.514 115.569 120.300 -0.361 0.000 2.764 245 Y HA 0.538 5.089 4.550 0.001 0.000 0.331 245 Y C -0.278 175.536 175.900 -0.143 0.000 1.280 245 Y CA -1.927 55.932 58.100 -0.402 0.000 1.065 245 Y CB 0.233 38.634 38.460 -0.098 0.000 1.319 245 Y HN 0.194 nan 8.280 nan 0.000 0.453 246 D N -0.595 120.013 120.400 0.345 0.000 2.870 246 D HA -0.205 4.436 4.640 0.001 0.000 0.228 246 D C 0.325 176.939 176.300 0.523 0.000 1.147 246 D CA 1.043 55.332 54.000 0.481 0.000 0.757 246 D CB -1.259 39.828 40.800 0.478 0.000 1.091 246 D HN 0.650 nan 8.370 nan 0.000 0.429 247 Y N -0.697 119.800 120.300 0.327 0.000 2.439 247 Y HA 0.282 4.833 4.550 0.001 0.000 0.292 247 Y C 1.672 177.893 175.900 0.536 0.000 1.130 247 Y CA 0.752 59.039 58.100 0.310 0.000 1.254 247 Y CB 0.144 38.804 38.460 0.334 0.000 1.000 247 Y HN 0.256 nan 8.280 nan 0.000 0.554 248 A N -1.382 121.803 122.820 0.608 0.000 2.549 248 A HA 0.813 5.134 4.320 0.001 0.000 0.297 248 A C 0.146 177.730 177.584 -0.001 0.000 1.061 248 A CA 0.064 52.307 52.037 0.343 0.000 0.690 248 A CB 1.314 20.490 19.000 0.294 0.000 1.287 248 A HN 0.265 nan 8.150 nan 0.000 0.402 249 G N -0.727 107.667 108.800 -0.677 0.000 2.435 249 G HA2 0.518 4.479 3.960 0.001 0.000 0.296 249 G HA3 0.518 4.479 3.960 0.001 0.000 0.296 249 G C 0.837 175.279 174.900 -0.763 0.000 1.240 249 G CA 0.758 45.302 45.100 -0.926 0.000 0.872 249 G HN 1.740 nan 8.290 nan 0.000 0.480 250 S N -0.421 114.984 115.700 -0.492 0.000 2.442 250 S HA -0.074 4.397 4.470 0.001 0.000 0.236 250 S C 1.941 176.576 174.600 0.059 0.000 1.007 250 S CA 2.137 60.316 58.200 -0.036 0.000 0.965 250 S CB -0.620 62.614 63.200 0.057 0.000 0.773 250 S HN 1.085 nan 8.310 nan 0.000 0.504 251 F N 1.522 121.580 119.950 0.179 0.000 2.811 251 F HA 0.503 5.031 4.527 0.001 0.000 0.301 251 F C 0.472 176.392 175.800 0.199 0.000 1.151 251 F CA -0.969 57.122 58.000 0.151 0.000 1.412 251 F CB -0.877 38.176 39.000 0.088 0.000 1.113 251 F HN -0.036 nan 8.300 nan 0.000 0.579 252 S N 0.042 115.760 115.700 0.030 0.000 2.617 252 S HA 0.254 4.724 4.470 0.001 0.000 0.283 252 S C 1.068 175.824 174.600 0.259 0.000 1.189 252 S CA -0.455 57.849 58.200 0.174 0.000 1.036 252 S CB 1.781 65.028 63.200 0.078 0.000 1.014 252 S HN 0.212 nan 8.310 nan 0.000 0.522 253 S N 1.053 116.862 115.700 0.181 0.000 2.383 253 S HA 0.108 4.579 4.470 0.001 0.000 0.227 253 S C 0.484 175.192 174.600 0.180 0.000 1.026 253 S CA 0.851 59.130 58.200 0.132 0.000 0.981 253 S CB -0.247 62.991 63.200 0.063 0.000 0.818 253 S HN 0.475 nan 8.310 nan 0.000 0.472 254 L N 0.551 121.872 121.223 0.163 0.000 2.327 254 L HA 0.441 4.782 4.340 0.001 0.000 0.258 254 L C 0.214 176.977 176.870 -0.178 0.000 1.024 254 L CA -0.948 53.952 54.840 0.100 0.000 0.825 254 L CB 1.800 43.835 42.059 -0.039 0.000 1.386 254 L HN 0.060 nan 8.230 nan 0.000 0.417 255 S N -0.254 115.172 115.700 -0.457 0.000 2.576 255 S HA 0.693 5.164 4.470 0.001 0.000 0.272 255 S C -0.011 173.964 174.600 -1.042 0.000 1.352 255 S CA 0.161 57.501 58.200 -1.434 0.000 1.021 255 S CB 1.249 63.774 63.200 -1.126 0.000 0.887 255 S HN 0.955 nan 8.310 nan 0.000 0.542 256 G N 0.220 108.283 108.800 -1.228 0.000 2.506 256 G HA2 0.426 4.387 3.960 0.001 0.000 0.292 256 G HA3 0.426 4.387 3.960 0.001 0.000 0.292 256 G C -1.708 172.941 174.900 -0.418 0.000 1.425 256 G CA -0.973 43.748 45.100 -0.632 0.000 0.788 256 G HN 0.791 nan 8.290 nan 0.000 0.490 257 H N 0.473 119.532 119.070 -0.019 0.000 2.646 257 H HA 0.178 4.735 4.556 0.001 0.000 0.325 257 H C 0.971 176.428 175.328 0.214 0.000 1.075 257 H CA 0.487 56.587 56.048 0.086 0.000 1.421 257 H CB 1.957 31.765 29.762 0.075 0.000 1.461 257 H HN 0.723 nan 8.280 nan 0.000 0.525 258 Q N 1.657 121.632 119.800 0.292 0.000 2.392 258 Q HA 0.300 4.640 4.340 0.001 0.000 0.203 258 Q C 0.530 176.478 176.000 -0.087 0.000 0.917 258 Q CA 0.613 56.561 55.803 0.242 0.000 0.939 258 Q CB 0.858 29.737 28.738 0.235 0.000 1.063 258 Q HN 0.516 nan 8.270 nan 0.000 0.516 259 A N 1.486 124.266 122.820 -0.067 0.000 2.515 259 A HA 0.142 4.462 4.320 0.001 0.000 0.253 259 A C -0.590 176.968 177.584 -0.044 0.000 0.863 259 A CA -0.732 51.098 52.037 -0.344 0.000 1.124 259 A CB -0.268 18.618 19.000 -0.190 0.000 1.214 259 A HN 0.450 nan 8.150 nan 0.000 0.470 260 N N 0.337 119.147 118.700 0.184 0.000 2.441 260 N HA 0.128 4.869 4.740 0.001 0.000 0.251 260 N C 0.836 176.396 175.510 0.082 0.000 1.242 260 N CA 0.188 53.303 53.050 0.108 0.000 0.898 260 N CB 1.427 39.983 38.487 0.115 0.000 1.100 260 N HN -0.060 nan 8.380 nan 0.000 0.443 261 V N 0.921 120.741 119.914 -0.157 0.000 2.446 261 V HA -0.050 4.071 4.120 0.001 0.000 0.244 261 V C -0.025 175.766 176.094 -0.505 0.000 1.039 261 V CA 1.263 63.277 62.300 -0.476 0.000 1.045 261 V CB -0.723 30.507 31.823 -0.989 0.000 0.681 261 V HN 0.600 nan 8.190 nan 0.000 0.459 262 Y N -0.640 119.622 120.300 -0.064 0.000 2.549 262 Y HA 0.372 4.923 4.550 0.001 0.000 0.339 262 Y C 0.432 176.327 175.900 -0.008 0.000 1.053 262 Y CA -1.544 56.539 58.100 -0.028 0.000 1.105 262 Y CB 0.553 38.990 38.460 -0.039 0.000 1.258 262 Y HN -0.037 nan 8.280 nan 0.000 0.478 263 N N 1.537 120.345 118.700 0.179 0.000 2.492 263 N HA -0.092 4.648 4.740 0.001 0.000 0.262 263 N C -1.097 174.455 175.510 0.070 0.000 1.202 263 N CA 0.005 53.109 53.050 0.090 0.000 0.926 263 N CB 0.576 39.096 38.487 0.054 0.000 1.078 263 N HN 0.694 nan 8.380 nan 0.000 0.454 264 D N 2.321 122.751 120.400 0.050 0.000 2.468 264 D HA 0.034 4.675 4.640 0.001 0.000 0.218 264 D C 1.406 177.713 176.300 0.011 0.000 1.155 264 D CA -0.265 53.752 54.000 0.029 0.000 0.924 264 D CB 0.577 41.402 40.800 0.042 0.000 1.029 264 D HN 0.651 nan 8.370 nan 0.000 0.515 265 T N -0.253 114.302 114.554 0.002 0.000 2.803 265 T HA -0.225 4.126 4.350 0.001 0.000 0.269 265 T C 1.798 176.490 174.700 -0.013 0.000 1.052 265 T CA 1.543 63.637 62.100 -0.009 0.000 1.136 265 T CB -0.219 68.640 68.868 -0.015 0.000 0.864 265 T HN 0.273 nan 8.240 nan 0.000 0.467 266 S N 0.919 116.612 115.700 -0.012 0.000 2.489 266 S HA 0.084 4.555 4.470 0.001 0.000 0.228 266 S C 1.009 175.599 174.600 -0.017 0.000 0.995 266 S CA 0.372 58.563 58.200 -0.015 0.000 0.934 266 S CB -0.357 62.834 63.200 -0.013 0.000 0.771 266 S HN 0.536 nan 8.310 nan 0.000 0.522 267 N N 1.056 119.749 118.700 -0.011 0.000 2.700 267 N HA 0.295 5.035 4.740 0.001 0.000 0.242 267 N C -2.398 173.104 175.510 -0.014 0.000 1.541 267 N CA -1.693 51.345 53.050 -0.020 0.000 0.764 267 N CB 1.214 39.689 38.487 -0.019 0.000 1.319 267 N HN 0.009 nan 8.380 nan 0.000 0.518 268 P HA -0.135 nan 4.420 nan 0.000 0.218 268 P C 1.440 178.716 177.300 -0.039 0.000 1.148 268 P CA 0.758 63.844 63.100 -0.023 0.000 0.822 268 P CB 0.572 32.252 31.700 -0.033 0.000 0.784 269 L N 0.330 121.520 121.223 -0.054 0.000 2.265 269 L HA -0.111 4.230 4.340 0.001 0.000 0.215 269 L C 2.620 179.434 176.870 -0.093 0.000 1.117 269 L CA 1.786 56.582 54.840 -0.073 0.000 0.782 269 L CB -0.939 41.075 42.059 -0.075 0.000 0.914 269 L HN 0.151 nan 8.230 nan 0.000 0.441 270 S N -2.001 113.648 115.700 -0.084 0.000 2.528 270 S HA -0.034 4.436 4.470 0.001 0.000 0.219 270 S C 1.107 175.715 174.600 0.014 0.000 0.985 270 S CA 0.376 58.495 58.200 -0.135 0.000 0.914 270 S CB -0.334 62.773 63.200 -0.156 0.000 0.776 270 S HN 0.428 nan 8.310 nan 0.000 0.526 271 T N -0.165 114.427 114.554 0.064 0.000 3.390 271 T HA 0.457 4.808 4.350 0.001 0.000 0.351 271 T C -1.938 172.770 174.700 0.012 0.000 1.759 271 T CA -1.530 60.642 62.100 0.119 0.000 1.561 271 T CB 1.261 70.207 68.868 0.129 0.000 1.011 271 T HN 0.049 nan 8.240 nan 0.000 0.689 272 P HA 0.070 nan 4.420 nan 0.000 0.225 272 P C -0.348 176.605 177.300 -0.578 0.000 1.148 272 P CA 0.482 63.426 63.100 -0.261 0.000 0.779 272 P CB -0.037 31.554 31.700 -0.181 0.000 0.780 273 F N -0.216 119.661 119.950 -0.122 0.000 2.643 273 F HA 0.398 4.925 4.527 0.001 0.000 0.314 273 F C 0.000 175.583 175.800 -0.361 0.000 1.096 273 F CA -0.892 56.892 58.000 -0.361 0.000 0.953 273 F CB 1.600 40.131 39.000 -0.781 0.000 1.345 273 F HN -0.192 nan 8.300 nan 0.000 0.468 274 N N -2.470 116.132 118.700 -0.162 0.000 2.405 274 N HA 0.340 5.081 4.740 0.001 0.000 0.274 274 N C -0.695 174.802 175.510 -0.022 0.000 1.170 274 N CA -0.714 52.316 53.050 -0.034 0.000 0.848 274 N CB 1.700 40.206 38.487 0.033 0.000 1.629 274 N HN 0.375 nan 8.380 nan 0.000 0.481 275 T N -0.193 114.418 114.554 0.094 0.000 2.821 275 T HA -0.194 4.157 4.350 0.001 0.000 0.267 275 T C 1.439 176.172 174.700 0.056 0.000 1.046 275 T CA 1.674 63.836 62.100 0.103 0.000 1.139 275 T CB -0.300 68.608 68.868 0.068 0.000 0.871 275 T HN 0.637 nan 8.240 nan 0.000 0.454 276 Q N 1.193 120.981 119.800 -0.020 0.000 2.061 276 Q HA -0.127 4.214 4.340 0.001 0.000 0.204 276 Q C 2.310 178.367 176.000 0.095 0.000 0.984 276 Q CA 2.061 57.907 55.803 0.072 0.000 0.846 276 Q CB -0.999 27.796 28.738 0.095 0.000 0.902 276 Q HN 0.433 nan 8.270 nan 0.000 0.421 277 T N 0.259 114.854 114.554 0.068 0.000 2.720 277 T HA -0.188 4.163 4.350 0.001 0.000 0.268 277 T C 1.675 176.409 174.700 0.056 0.000 1.037 277 T CA 1.557 63.687 62.100 0.051 0.000 1.144 277 T CB -0.649 68.235 68.868 0.026 0.000 0.864 277 T HN 0.498 nan 8.240 nan 0.000 0.444 278 A N 1.034 123.902 122.820 0.080 0.000 1.902 278 A HA 0.027 4.347 4.320 0.001 0.000 0.217 278 A C 2.315 180.042 177.584 0.239 0.000 1.181 278 A CA 1.180 53.302 52.037 0.141 0.000 0.623 278 A CB -0.818 18.292 19.000 0.183 0.000 0.818 278 A HN 0.478 nan 8.150 nan 0.000 0.443 279 L N -0.590 120.742 121.223 0.181 0.000 2.083 279 L HA -0.192 4.149 4.340 0.001 0.000 0.209 279 L C 2.065 179.001 176.870 0.111 0.000 1.083 279 L CA 1.400 56.331 54.840 0.152 0.000 0.752 279 L CB -0.655 41.457 42.059 0.088 0.000 0.899 279 L HN 0.283 nan 8.230 nan 0.000 0.433 280 D N 0.096 120.543 120.400 0.079 0.000 2.149 280 D HA -0.153 4.487 4.640 0.001 0.000 0.198 280 D C 2.357 178.659 176.300 0.005 0.000 0.990 280 D CA 1.129 55.154 54.000 0.040 0.000 0.839 280 D CB -0.086 40.738 40.800 0.040 0.000 0.948 280 D HN 0.253 nan 8.370 nan 0.000 0.460 281 L N -0.711 120.502 121.223 -0.017 0.000 2.056 281 L HA -0.164 4.177 4.340 0.001 0.000 0.207 281 L C 2.231 178.985 176.870 -0.193 0.000 1.078 281 L CA 0.869 55.635 54.840 -0.122 0.000 0.749 281 L CB -0.398 41.543 42.059 -0.196 0.000 0.901 281 L HN 0.079 nan 8.230 nan 0.000 0.433 282 Y N -0.100 120.120 120.300 -0.133 0.000 2.200 282 Y HA -0.166 4.384 4.550 0.001 0.000 0.290 282 Y C 2.810 178.594 175.900 -0.193 0.000 1.137 282 Y CA 1.177 59.144 58.100 -0.222 0.000 1.163 282 Y CB -0.193 38.085 38.460 -0.303 0.000 0.988 282 Y HN 0.002 nan 8.280 nan 0.000 0.518 283 R N -0.404 120.107 120.500 0.019 0.000 2.075 283 R HA -0.104 4.237 4.340 0.001 0.000 0.232 283 R C 2.491 178.771 176.300 -0.034 0.000 1.126 283 R CA 1.055 57.143 56.100 -0.020 0.000 0.963 283 R CB -0.626 29.666 30.300 -0.013 0.000 0.858 283 R HN 0.309 nan 8.270 nan 0.000 0.435 284 A N 0.757 123.553 122.820 -0.039 0.000 1.972 284 A HA -0.074 4.247 4.320 0.001 0.000 0.219 284 A C 2.229 179.779 177.584 -0.057 0.000 1.169 284 A CA 1.663 53.674 52.037 -0.043 0.000 0.635 284 A CB -0.817 18.156 19.000 -0.045 0.000 0.810 284 A HN 0.460 nan 8.150 nan 0.000 0.446 285 G N -2.159 106.590 108.800 -0.085 0.000 2.776 285 G HA2 0.327 4.288 3.960 0.001 0.000 0.209 285 G HA3 0.327 4.288 3.960 0.001 0.000 0.209 285 G C 1.131 175.992 174.900 -0.064 0.000 1.145 285 G CA 0.726 45.770 45.100 -0.093 0.000 0.791 285 G HN 1.661 nan 8.290 nan 0.000 0.530 286 G N -1.583 107.185 108.800 -0.053 0.000 2.218 286 G HA2 -0.225 3.735 3.960 0.001 0.000 0.216 286 G HA3 -0.225 3.735 3.960 0.001 0.000 0.216 286 G C 0.233 175.114 174.900 -0.031 0.000 0.994 286 G CA -0.017 45.065 45.100 -0.030 0.000 0.637 286 G HN 0.645 nan 8.290 nan 0.000 0.505 287 V N 2.846 122.712 119.914 -0.080 0.000 2.508 287 V HA 0.418 4.539 4.120 0.001 0.000 0.281 287 V C -1.500 174.541 176.094 -0.087 0.000 1.041 287 V CA -1.113 61.113 62.300 -0.124 0.000 1.016 287 V CB 1.155 32.745 31.823 -0.388 0.000 0.984 287 V HN 0.165 nan 8.190 nan 0.000 0.478 288 P HA 0.196 nan 4.420 nan 0.000 0.271 288 P C 0.612 177.883 177.300 -0.047 0.000 1.216 288 P CA -0.084 63.001 63.100 -0.024 0.000 0.771 288 P CB 0.953 32.661 31.700 0.012 0.000 0.864 289 A N 4.331 127.122 122.820 -0.049 0.000 1.892 289 A HA -0.257 4.064 4.320 0.001 0.000 0.218 289 A C 1.643 179.200 177.584 -0.045 0.000 1.188 289 A CA 2.145 54.146 52.037 -0.061 0.000 0.631 289 A CB -1.572 17.394 19.000 -0.056 0.000 0.822 289 A HN 0.796 nan 8.150 nan 0.000 0.447 290 N N -1.264 117.420 118.700 -0.027 0.000 2.575 290 N HA -0.053 4.688 4.740 0.001 0.000 0.192 290 N C 0.907 176.420 175.510 0.005 0.000 1.200 290 N CA 0.643 53.680 53.050 -0.021 0.000 0.897 290 N CB -0.062 38.402 38.487 -0.039 0.000 0.990 290 N HN 0.492 nan 8.380 nan 0.000 0.449 291 K N 0.372 120.795 120.400 0.039 0.000 2.358 291 K HA 0.301 4.622 4.320 0.001 0.000 0.200 291 K C -0.098 176.609 176.600 0.178 0.000 1.030 291 K CA -0.033 56.348 56.287 0.157 0.000 1.097 291 K CB 0.862 33.503 32.500 0.235 0.000 0.862 291 K HN 0.233 nan 8.250 nan 0.000 0.534 292 I N 2.132 122.711 120.570 0.015 0.000 2.330 292 I HA 0.172 4.343 4.170 0.001 0.000 0.289 292 I C -0.359 175.739 176.117 -0.031 0.000 1.001 292 I CA -0.942 60.333 61.300 -0.043 0.000 1.193 292 I CB 1.644 39.520 38.000 -0.206 0.000 1.345 292 I HN -0.301 nan 8.210 nan 0.000 0.461 293 V N 7.004 126.925 119.914 0.012 0.000 2.407 293 V HA 0.182 4.303 4.120 0.001 0.000 0.278 293 V C 0.081 176.140 176.094 -0.059 0.000 1.037 293 V CA -0.670 61.602 62.300 -0.048 0.000 0.900 293 V CB 1.741 33.531 31.823 -0.054 0.000 0.983 293 V HN 0.436 nan 8.190 nan 0.000 0.459 294 L N 5.765 126.929 121.223 -0.099 0.000 2.407 294 L HA 0.518 4.859 4.340 0.001 0.000 0.282 294 L C 0.899 177.683 176.870 -0.142 0.000 1.110 294 L CA 0.545 55.330 54.840 -0.093 0.000 0.863 294 L CB 0.177 42.202 42.059 -0.057 0.000 1.207 294 L HN 0.734 nan 8.230 nan 0.000 0.454 295 G N 5.946 114.702 108.800 -0.073 0.000 2.442 295 G HA2 0.450 4.410 3.960 0.001 0.000 0.249 295 G HA3 0.450 4.410 3.960 0.001 0.000 0.249 295 G C -0.505 174.438 174.900 0.071 0.000 1.263 295 G CA -0.507 44.605 45.100 0.019 0.000 0.846 295 G HN 0.619 nan 8.290 nan 0.000 0.555 296 M N 3.343 123.024 119.600 0.135 0.000 2.446 296 M HA 0.330 4.811 4.480 0.001 0.000 0.294 296 M C -2.549 173.915 176.300 0.275 0.000 1.158 296 M CA -1.856 53.534 55.300 0.150 0.000 0.899 296 M CB 3.645 36.201 32.600 -0.073 0.000 1.687 296 M HN 0.299 nan 8.290 nan 0.000 0.455 297 P HA 0.262 nan 4.420 nan 0.000 0.285 297 P C -0.789 176.457 177.300 -0.090 0.000 1.259 297 P CA -0.295 62.633 63.100 -0.287 0.000 0.794 297 P CB 0.885 32.066 31.700 -0.866 0.000 0.940 298 L N 3.972 125.256 121.223 0.103 0.000 3.034 298 L HA 0.283 4.623 4.340 0.001 0.000 0.245 298 L C -0.176 176.894 176.870 0.333 0.000 1.295 298 L CA -0.367 54.577 54.840 0.173 0.000 1.068 298 L CB -0.752 41.422 42.059 0.191 0.000 1.426 298 L HN 0.485 nan 8.230 nan 0.000 0.531 299 Y N -3.091 117.352 120.300 0.238 0.000 2.725 299 Y HA 0.845 5.396 4.550 0.001 0.000 0.333 299 Y C -0.259 175.817 175.900 0.293 0.000 1.242 299 Y CA -1.398 56.862 58.100 0.267 0.000 1.059 299 Y CB 0.890 39.498 38.460 0.247 0.000 1.306 299 Y HN -0.138 nan 8.280 nan 0.000 0.454 300 G N 0.795 109.883 108.800 0.480 0.000 2.519 300 G HA2 0.682 4.642 3.960 0.001 0.000 0.307 300 G HA3 0.682 4.642 3.960 0.001 0.000 0.307 300 G C -1.670 173.507 174.900 0.462 0.000 1.266 300 G CA -1.515 43.843 45.100 0.430 0.000 0.970 300 G HN 0.582 nan 8.290 nan 0.000 0.481 301 R N 0.590 121.280 120.500 0.317 0.000 2.387 301 R HA 0.524 4.864 4.340 0.001 0.000 0.314 301 R C -0.227 176.005 176.300 -0.113 0.000 0.958 301 R CA -0.471 55.692 56.100 0.106 0.000 0.846 301 R CB 1.852 32.172 30.300 0.033 0.000 1.147 301 R HN 0.678 nan 8.270 nan 0.000 0.447 302 S N 2.052 117.606 115.700 -0.244 0.000 2.593 302 S HA 0.723 5.194 4.470 0.001 0.000 0.297 302 S C -0.556 173.548 174.600 -0.826 0.000 1.112 302 S CA -0.693 57.250 58.200 -0.428 0.000 1.043 302 S CB 1.087 64.154 63.200 -0.221 0.000 1.054 302 S HN 0.386 nan 8.310 nan 0.000 0.516 303 F N 0.203 119.921 119.950 -0.386 0.000 2.557 303 F HA 0.702 5.229 4.527 0.001 0.000 0.316 303 F C 0.339 176.099 175.800 -0.067 0.000 1.141 303 F CA -0.813 57.018 58.000 -0.282 0.000 0.922 303 F CB 1.822 40.531 39.000 -0.485 0.000 1.194 303 F HN 0.929 nan 8.300 nan 0.000 0.443 304 A N 2.303 125.361 122.820 0.397 0.000 2.295 304 A HA 0.589 4.909 4.320 0.001 0.000 0.318 304 A C 0.287 178.115 177.584 0.406 0.000 1.134 304 A CA -0.722 51.619 52.037 0.506 0.000 0.827 304 A CB 0.271 19.578 19.000 0.511 0.000 1.136 304 A HN 0.878 nan 8.150 nan 0.000 0.493 305 N N -0.096 118.805 118.700 0.336 0.000 2.714 305 N HA -0.139 4.602 4.740 0.001 0.000 0.253 305 N C -0.327 175.331 175.510 0.247 0.000 1.024 305 N CA 1.552 54.749 53.050 0.245 0.000 0.726 305 N CB -1.143 37.457 38.487 0.187 0.000 0.908 305 N HN 0.812 nan 8.380 nan 0.000 0.542 306 T N -1.118 113.604 114.554 0.280 0.000 2.900 306 T HA 0.287 4.637 4.350 0.001 0.000 0.295 306 T C 0.610 175.447 174.700 0.229 0.000 1.044 306 T CA -0.654 61.580 62.100 0.223 0.000 0.995 306 T CB 1.278 70.258 68.868 0.188 0.000 1.072 306 T HN -0.041 nan 8.240 nan 0.000 0.473 307 D N 2.114 122.572 120.400 0.098 0.000 2.277 307 D HA 0.251 4.892 4.640 0.001 0.000 0.208 307 D C 1.064 177.236 176.300 -0.214 0.000 0.962 307 D CA 1.018 55.043 54.000 0.041 0.000 0.865 307 D CB 0.342 41.141 40.800 -0.001 0.000 0.939 307 D HN 0.824 nan 8.370 nan 0.000 0.510 308 G N -0.356 108.284 108.800 -0.267 0.000 2.323 308 G HA2 0.212 4.172 3.960 0.001 0.000 0.291 308 G HA3 0.212 4.172 3.960 0.001 0.000 0.291 308 G C -3.037 171.603 174.900 -0.434 0.000 1.278 308 G CA -0.983 43.826 45.100 -0.484 0.000 0.860 308 G HN -0.255 nan 8.290 nan 0.000 0.504 309 P HA 0.376 nan 4.420 nan 0.000 0.268 309 P C 0.800 177.848 177.300 -0.420 0.000 1.204 309 P CA 1.912 64.633 63.100 -0.631 0.000 0.768 309 P CB 0.943 32.188 31.700 -0.758 0.000 0.842 310 G N 1.074 109.621 108.800 -0.421 0.000 2.221 310 G HA2 -0.209 3.751 3.960 0.001 0.000 0.265 310 G HA3 -0.209 3.751 3.960 0.001 0.000 0.265 310 G C -0.047 174.741 174.900 -0.188 0.000 1.041 310 G CA -0.068 44.874 45.100 -0.263 0.000 0.807 310 G HN 0.484 nan 8.290 nan 0.000 0.502 311 K N -0.676 119.607 120.400 -0.195 0.000 2.444 311 K HA 0.552 4.873 4.320 0.001 0.000 0.252 311 K C -2.750 173.840 176.600 -0.016 0.000 0.993 311 K CA -2.174 54.053 56.287 -0.100 0.000 0.847 311 K CB 1.892 34.332 32.500 -0.101 0.000 1.340 311 K HN -0.080 nan 8.250 nan 0.000 0.446 312 P HA 0.049 nan 4.420 nan 0.000 0.269 312 P C -1.109 176.279 177.300 0.148 0.000 1.215 312 P CA 0.280 63.410 63.100 0.051 0.000 0.780 312 P CB 0.164 31.864 31.700 0.000 0.000 0.898 313 Y N -0.395 119.916 120.300 0.018 0.000 2.655 313 Y HA 0.727 5.278 4.550 0.001 0.000 0.336 313 Y C -1.393 174.564 175.900 0.094 0.000 1.154 313 Y CA -1.514 56.632 58.100 0.077 0.000 1.055 313 Y CB 1.273 39.811 38.460 0.131 0.000 1.295 313 Y HN 0.203 nan 8.280 nan 0.000 0.465 314 N N 0.852 119.621 118.700 0.114 0.000 2.558 314 N HA 0.541 5.282 4.740 0.001 0.000 0.285 314 N C -0.520 175.104 175.510 0.190 0.000 1.112 314 N CA 0.675 53.727 53.050 0.004 0.000 0.857 314 N CB 1.608 40.107 38.487 0.021 0.000 1.376 314 N HN 1.518 nan 8.380 nan 0.000 0.526 315 G N 0.655 109.575 108.800 0.200 0.000 2.781 315 G HA2 -0.126 3.834 3.960 0.001 0.000 0.683 315 G HA3 -0.126 3.834 3.960 0.001 0.000 0.683 315 G C 0.189 175.314 174.900 0.375 0.000 1.390 315 G CA -0.232 45.020 45.100 0.254 0.000 0.850 315 G HN 1.359 nan 8.290 nan 0.000 0.557 316 V N -1.688 118.388 119.914 0.269 0.000 3.252 316 V HA 0.690 4.810 4.120 0.001 0.000 0.320 316 V C 1.710 178.034 176.094 0.383 0.000 1.459 316 V CA 1.096 63.522 62.300 0.209 0.000 1.095 316 V CB -0.227 31.607 31.823 0.019 0.000 0.997 316 V HN 3.004 nan 8.190 nan 0.000 0.469 317 G N 1.349 110.392 108.800 0.405 0.000 2.601 317 G HA2 -0.251 3.709 3.960 0.001 0.000 0.252 317 G HA3 -0.251 3.709 3.960 0.001 0.000 0.252 317 G C -0.217 174.844 174.900 0.268 0.000 1.294 317 G CA 0.667 46.014 45.100 0.412 0.000 0.912 317 G HN 0.653 nan 8.290 nan 0.000 0.574 318 Q N -0.721 119.240 119.800 0.269 0.000 2.782 318 Q HA 0.619 4.960 4.340 0.001 0.000 0.186 318 Q C 0.791 176.422 176.000 -0.616 0.000 1.106 318 Q CA -0.056 55.713 55.803 -0.057 0.000 0.757 318 Q CB 0.729 29.442 28.738 -0.042 0.000 3.979 318 Q HN 1.637 nan 8.270 nan 0.000 0.389 319 G N -1.204 106.847 108.800 -1.249 0.000 2.430 319 G HA2 0.206 4.167 3.960 0.001 0.000 0.300 319 G HA3 0.206 4.167 3.960 0.001 0.000 0.300 319 G C -0.370 173.751 174.900 -1.298 0.000 1.330 319 G CA -0.260 43.648 45.100 -1.988 0.000 0.813 319 G HN 0.364 nan 8.290 nan 0.000 0.487 320 S N -1.146 113.973 115.700 -0.968 0.000 2.348 320 S HA 0.036 4.506 4.470 0.001 0.000 0.219 320 S C 1.287 175.101 174.600 -1.309 0.000 1.033 320 S CA 1.682 59.273 58.200 -1.016 0.000 0.974 320 S CB -0.122 62.545 63.200 -0.887 0.000 0.868 320 S HN 0.583 nan 8.310 nan 0.000 0.459 321 W N 1.631 122.854 121.300 -0.128 0.000 2.741 321 W HA 0.360 5.021 4.660 0.001 0.000 0.317 321 W C 0.215 176.689 176.519 -0.075 0.000 1.029 321 W CA -0.553 56.758 57.345 -0.058 0.000 1.511 321 W CB 0.660 30.130 29.460 0.015 0.000 1.025 321 W HN 0.209 nan 8.180 nan 0.000 0.554 322 E N 0.184 120.361 120.200 -0.039 0.000 2.375 322 E HA 0.243 4.594 4.350 0.001 0.000 0.280 322 E C -0.898 175.594 176.600 -0.180 0.000 0.972 322 E CA -1.007 55.360 56.400 -0.055 0.000 0.782 322 E CB 0.558 30.272 29.700 0.023 0.000 1.229 322 E HN -0.296 nan 8.360 nan 0.000 0.439 323 N N 0.657 119.272 118.700 -0.142 0.000 2.458 323 N HA 0.247 4.988 4.740 0.001 0.000 0.258 323 N C 0.999 176.431 175.510 -0.131 0.000 1.219 323 N CA 1.804 54.756 53.050 -0.164 0.000 0.902 323 N CB 1.004 39.452 38.487 -0.064 0.000 1.076 323 N HN 0.942 nan 8.380 nan 0.000 0.455 324 G N -0.068 108.634 108.800 -0.164 0.000 2.195 324 G HA2 -0.241 3.720 3.960 0.001 0.000 0.246 324 G HA3 -0.241 3.720 3.960 0.001 0.000 0.246 324 G C -0.330 174.524 174.900 -0.078 0.000 0.984 324 G CA 0.210 45.269 45.100 -0.070 0.000 0.633 324 G HN 0.509 nan 8.290 nan 0.000 0.525 325 V N 0.073 119.855 119.914 -0.220 0.000 2.487 325 V HA 0.754 4.874 4.120 0.001 0.000 0.298 325 V C -0.627 175.341 176.094 -0.210 0.000 1.028 325 V CA -0.804 61.466 62.300 -0.050 0.000 0.860 325 V CB 1.303 33.127 31.823 0.001 0.000 0.991 325 V HN 0.306 nan 8.190 nan 0.000 0.427 326 W N 1.439 122.823 121.300 0.141 0.000 2.702 326 W HA 0.556 5.217 4.660 0.001 0.000 0.331 326 W C -0.199 176.413 176.519 0.154 0.000 1.049 326 W CA -0.669 56.726 57.345 0.082 0.000 1.230 326 W CB 1.014 30.496 29.460 0.036 0.000 1.408 326 W HN 0.426 nan 8.180 nan 0.000 0.492 327 D N 1.446 122.048 120.400 0.337 0.000 2.455 327 D HA -0.120 4.520 4.640 0.001 0.000 0.241 327 D C 0.856 177.303 176.300 0.245 0.000 1.138 327 D CA 0.156 54.347 54.000 0.319 0.000 0.877 327 D CB 0.542 41.506 40.800 0.273 0.000 1.187 327 D HN 0.475 nan 8.370 nan 0.000 0.451 328 Y N 3.452 123.827 120.300 0.125 0.000 2.207 328 Y HA -0.245 4.306 4.550 0.001 0.000 0.287 328 Y C 1.947 177.834 175.900 -0.021 0.000 1.156 328 Y CA 1.838 59.945 58.100 0.012 0.000 1.182 328 Y CB 0.025 38.529 38.460 0.072 0.000 0.979 328 Y HN 0.424 nan 8.280 nan 0.000 0.521 329 K N -0.046 120.261 120.400 -0.155 0.000 2.515 329 K HA 0.083 4.403 4.320 0.001 0.000 0.196 329 K C 1.547 178.024 176.600 -0.204 0.000 1.038 329 K CA 1.061 57.182 56.287 -0.277 0.000 0.967 329 K CB -0.304 32.146 32.500 -0.084 0.000 0.780 329 K HN 0.287 nan 8.250 nan 0.000 0.483 330 A N 1.168 123.911 122.820 -0.128 0.000 2.308 330 A HA 0.300 4.621 4.320 0.001 0.000 0.217 330 A C 0.400 177.869 177.584 -0.192 0.000 1.216 330 A CA -0.387 51.596 52.037 -0.091 0.000 0.864 330 A CB 0.038 19.064 19.000 0.044 0.000 0.902 330 A HN 0.199 nan 8.150 nan 0.000 0.499 331 L N 0.706 121.737 121.223 -0.320 0.000 2.333 331 L HA 0.465 4.806 4.340 0.001 0.000 0.269 331 L C -2.404 174.291 176.870 -0.291 0.000 1.010 331 L CA -2.473 52.124 54.840 -0.404 0.000 0.818 331 L CB 2.014 43.582 42.059 -0.818 0.000 1.306 331 L HN -0.004 nan 8.230 nan 0.000 0.430 332 P HA 0.178 nan 4.420 nan 0.000 0.276 332 P C -1.449 175.770 177.300 -0.135 0.000 1.244 332 P CA -0.606 62.434 63.100 -0.100 0.000 0.801 332 P CB 0.895 32.636 31.700 0.069 0.000 1.006 333 Q N 0.205 119.912 119.800 -0.156 0.000 2.306 333 Q HA 0.472 4.813 4.340 0.001 0.000 0.241 333 Q C 0.271 176.207 176.000 -0.106 0.000 0.948 333 Q CA -0.709 54.995 55.803 -0.166 0.000 0.886 333 Q CB 0.601 29.192 28.738 -0.246 0.000 1.227 333 Q HN 0.528 nan 8.270 nan 0.000 0.457 334 A N 0.839 123.601 122.820 -0.097 0.000 2.565 334 A HA 0.335 4.656 4.320 0.001 0.000 0.237 334 A C 1.222 178.765 177.584 -0.069 0.000 1.053 334 A CA 0.876 52.870 52.037 -0.072 0.000 0.755 334 A CB -0.726 18.235 19.000 -0.065 0.000 0.980 334 A HN 1.018 nan 8.150 nan 0.000 0.506 335 G N 0.472 109.240 108.800 -0.052 0.000 2.217 335 G HA2 0.159 4.119 3.960 0.001 0.000 0.246 335 G HA3 0.159 4.119 3.960 0.001 0.000 0.246 335 G C 0.532 175.407 174.900 -0.042 0.000 0.990 335 G CA 0.621 45.692 45.100 -0.048 0.000 0.627 335 G HN 2.252 nan 8.290 nan 0.000 0.522 336 A N -0.326 122.472 122.820 -0.036 0.000 2.294 336 A HA 0.867 5.188 4.320 0.001 0.000 0.330 336 A C 0.144 177.714 177.584 -0.023 0.000 1.133 336 A CA 0.612 52.640 52.037 -0.015 0.000 0.836 336 A CB 1.245 20.256 19.000 0.019 0.000 1.190 336 A HN 0.714 nan 8.150 nan 0.000 0.492 337 T N 1.731 116.264 114.554 -0.036 0.000 2.841 337 T HA 0.384 4.734 4.350 0.001 0.000 0.283 337 T C -0.448 174.053 174.700 -0.331 0.000 1.000 337 T CA -0.421 61.583 62.100 -0.158 0.000 0.977 337 T CB 1.133 69.897 68.868 -0.173 0.000 0.979 337 T HN 0.682 nan 8.240 nan 0.000 0.446 338 E N 2.253 122.260 120.200 -0.322 0.000 2.366 338 E HA 0.233 4.583 4.350 0.001 0.000 0.266 338 E C -0.443 175.745 176.600 -0.687 0.000 1.051 338 E CA -0.495 55.687 56.400 -0.364 0.000 0.884 338 E CB 0.590 30.194 29.700 -0.160 0.000 1.006 338 E HN 0.527 nan 8.360 nan 0.000 0.417 339 H N 0.496 119.296 119.070 -0.450 0.000 2.759 339 H HA 0.328 4.885 4.556 0.001 0.000 0.354 339 H C -0.943 174.151 175.328 -0.389 0.000 1.074 339 H CA -0.564 55.193 56.048 -0.486 0.000 1.226 339 H CB 1.508 30.769 29.762 -0.834 0.000 1.648 339 H HN 0.155 nan 8.280 nan 0.000 0.529 340 V N 4.368 124.243 119.914 -0.066 0.000 2.513 340 V HA 0.305 4.425 4.120 0.001 0.000 0.299 340 V C 0.228 176.334 176.094 0.019 0.000 1.035 340 V CA -0.707 61.575 62.300 -0.031 0.000 0.889 340 V CB 2.211 34.016 31.823 -0.031 0.000 0.988 340 V HN 0.535 nan 8.190 nan 0.000 0.440 341 L N 6.846 128.079 121.223 0.017 0.000 2.445 341 L HA 0.336 4.676 4.340 0.001 0.000 0.252 341 L C -1.327 175.535 176.870 -0.013 0.000 1.105 341 L CA -1.345 53.499 54.840 0.007 0.000 0.943 341 L CB 1.841 43.890 42.059 -0.017 0.000 1.277 341 L HN 0.487 nan 8.230 nan 0.000 0.465 342 P HA -0.206 nan 4.420 nan 0.000 0.216 342 P C 0.537 177.850 177.300 0.021 0.000 1.150 342 P CA 1.311 64.416 63.100 0.008 0.000 0.843 342 P CB 0.416 32.122 31.700 0.011 0.000 0.787 343 D N -0.204 120.202 120.400 0.009 0.000 2.371 343 D HA -0.023 4.618 4.640 0.001 0.000 0.221 343 D C 1.675 178.018 176.300 0.071 0.000 0.986 343 D CA 0.692 54.695 54.000 0.006 0.000 0.899 343 D CB -0.134 40.644 40.800 -0.038 0.000 0.902 343 D HN 0.442 nan 8.370 nan 0.000 0.530 344 I N -4.139 116.467 120.570 0.060 0.000 4.147 344 I HA 0.241 4.412 4.170 0.001 0.000 0.329 344 I C 0.052 176.175 176.117 0.010 0.000 1.424 344 I CA -0.299 61.057 61.300 0.093 0.000 1.127 344 I CB 0.021 38.011 38.000 -0.018 0.000 1.128 344 I HN -0.275 nan 8.210 nan 0.000 0.417 345 M N 1.669 121.271 119.600 0.004 0.000 2.253 345 M HA -0.195 4.286 4.480 0.001 0.000 0.195 345 M C -0.112 176.144 176.300 -0.072 0.000 0.512 345 M CA 0.851 56.125 55.300 -0.045 0.000 0.442 345 M CB -1.612 30.924 32.600 -0.106 0.000 1.189 345 M HN 0.683 nan 8.290 nan 0.000 0.923 346 A N 0.434 123.203 122.820 -0.084 0.000 2.498 346 A HA 0.947 5.267 4.320 0.001 0.000 0.298 346 A C -0.024 177.539 177.584 -0.034 0.000 1.075 346 A CA 0.121 52.106 52.037 -0.087 0.000 0.714 346 A CB 1.827 20.681 19.000 -0.243 0.000 1.299 346 A HN 0.649 nan 8.150 nan 0.000 0.407 347 S N -0.189 115.512 115.700 0.001 0.000 2.627 347 S HA 0.943 5.414 4.470 0.001 0.000 0.283 347 S C -0.912 173.706 174.600 0.030 0.000 1.127 347 S CA -0.522 57.657 58.200 -0.035 0.000 0.863 347 S CB 1.475 64.572 63.200 -0.172 0.000 1.121 347 S HN 1.988 nan 8.310 nan 0.000 0.479 348 Y N -1.623 118.587 120.300 -0.151 0.000 2.641 348 Y HA 0.771 5.321 4.550 0.001 0.000 0.333 348 Y C -0.885 175.020 175.900 0.008 0.000 1.174 348 Y CA -0.902 57.131 58.100 -0.112 0.000 1.057 348 Y CB 0.594 39.113 38.460 0.099 0.000 1.322 348 Y HN 0.959 nan 8.280 nan 0.000 0.457 349 S N 1.411 117.267 115.700 0.261 0.000 2.593 349 S HA 0.776 5.247 4.470 0.001 0.000 0.297 349 S C -1.683 173.187 174.600 0.450 0.000 1.112 349 S CA -0.585 57.765 58.200 0.251 0.000 1.043 349 S CB 2.116 65.534 63.200 0.364 0.000 1.054 349 S HN 0.957 nan 8.310 nan 0.000 0.516 350 Y N 0.794 121.227 120.300 0.222 0.000 2.479 350 Y HA 0.480 5.031 4.550 0.001 0.000 0.338 350 Y C -1.814 174.207 175.900 0.202 0.000 1.055 350 Y CA -1.008 57.267 58.100 0.292 0.000 1.023 350 Y CB 1.974 40.703 38.460 0.448 0.000 1.287 350 Y HN 0.859 nan 8.280 nan 0.000 0.447 351 D N 4.505 124.595 120.400 -0.515 0.000 2.461 351 D HA 0.411 5.051 4.640 0.001 0.000 0.240 351 D C 0.366 176.295 176.300 -0.618 0.000 1.094 351 D CA 0.249 54.040 54.000 -0.349 0.000 0.868 351 D CB 1.765 42.483 40.800 -0.136 0.000 1.062 351 D HN 0.803 nan 8.370 nan 0.000 0.530 352 A N 2.819 125.394 122.820 -0.407 0.000 1.972 352 A HA -0.160 4.160 4.320 0.001 0.000 0.219 352 A C 2.063 179.605 177.584 -0.070 0.000 1.169 352 A CA 2.129 54.065 52.037 -0.168 0.000 0.635 352 A CB -0.661 18.417 19.000 0.129 0.000 0.810 352 A HN 0.647 nan 8.150 nan 0.000 0.446 353 T N -0.544 113.970 114.554 -0.066 0.000 2.788 353 T HA -0.164 4.187 4.350 0.001 0.000 0.268 353 T C 1.109 175.792 174.700 -0.028 0.000 1.044 353 T CA 1.562 63.645 62.100 -0.029 0.000 1.139 353 T CB -0.535 68.316 68.868 -0.028 0.000 0.867 353 T HN 0.653 nan 8.240 nan 0.000 0.454 354 N N 0.085 118.752 118.700 -0.055 0.000 2.177 354 N HA 0.189 4.930 4.740 0.001 0.000 0.218 354 N C 0.001 175.531 175.510 0.033 0.000 1.182 354 N CA -0.463 52.577 53.050 -0.017 0.000 0.882 354 N CB -0.006 38.453 38.487 -0.047 0.000 1.052 354 N HN 0.431 nan 8.380 nan 0.000 0.519 355 K N -0.283 120.099 120.400 -0.030 0.000 3.071 355 K HA -0.215 4.106 4.320 0.001 0.000 0.265 355 K C -1.153 175.571 176.600 0.207 0.000 1.060 355 K CA 0.401 56.727 56.287 0.064 0.000 0.767 355 K CB -1.805 30.814 32.500 0.199 0.000 1.241 355 K HN 0.296 nan 8.250 nan 0.000 0.486 356 F N 1.314 121.197 119.950 -0.111 0.000 2.404 356 F HA 0.455 4.983 4.527 0.001 0.000 0.354 356 F C -0.009 175.862 175.800 0.118 0.000 1.122 356 F CA -1.075 56.945 58.000 0.032 0.000 1.080 356 F CB 0.782 39.767 39.000 -0.026 0.000 1.131 356 F HN 0.069 nan 8.300 nan 0.000 0.471 357 L N 7.310 128.539 121.223 0.012 0.000 2.329 357 L HA 0.684 5.025 4.340 0.001 0.000 0.279 357 L C -1.366 175.488 176.870 -0.028 0.000 1.014 357 L CA -0.586 54.374 54.840 0.201 0.000 0.814 357 L CB 1.399 43.635 42.059 0.295 0.000 1.257 357 L HN 0.543 nan 8.230 nan 0.000 0.424 358 I N 3.427 124.093 120.570 0.161 0.000 2.478 358 I HA 0.241 4.412 4.170 0.001 0.000 0.287 358 I C -0.451 175.916 176.117 0.416 0.000 1.042 358 I CA -0.401 61.016 61.300 0.194 0.000 1.067 358 I CB 2.088 40.160 38.000 0.120 0.000 1.233 358 I HN 0.474 nan 8.210 nan 0.000 0.431 359 S N 6.974 122.898 115.700 0.373 0.000 2.410 359 S HA 0.626 5.097 4.470 0.001 0.000 0.304 359 S C -0.968 173.846 174.600 0.355 0.000 1.095 359 S CA -0.244 58.154 58.200 0.330 0.000 1.089 359 S CB -0.064 63.316 63.200 0.300 0.000 0.968 359 S HN 0.486 nan 8.310 nan 0.000 0.480 360 Y N 0.917 121.323 120.300 0.177 0.000 2.638 360 Y HA 0.657 5.207 4.550 0.001 0.000 0.335 360 Y C -1.270 174.683 175.900 0.088 0.000 1.155 360 Y CA -1.553 56.609 58.100 0.104 0.000 1.046 360 Y CB 0.368 38.926 38.460 0.163 0.000 1.303 360 Y HN 0.267 nan 8.280 nan 0.000 0.460 361 D N 2.102 122.550 120.400 0.080 0.000 2.210 361 D HA 0.227 4.868 4.640 0.001 0.000 0.249 361 D C -0.538 175.776 176.300 0.022 0.000 1.078 361 D CA -0.130 53.850 54.000 -0.033 0.000 0.875 361 D CB 1.101 41.879 40.800 -0.037 0.000 1.175 361 D HN 0.701 nan 8.370 nan 0.000 0.440 362 N N 1.230 119.929 118.700 -0.002 0.000 2.530 362 N HA 0.374 5.115 4.740 0.001 0.000 0.283 362 N C -2.344 173.207 175.510 0.068 0.000 1.238 362 N CA -1.649 51.486 53.050 0.141 0.000 0.971 362 N CB -0.190 38.370 38.487 0.122 0.000 1.195 362 N HN -0.101 nan 8.380 nan 0.000 0.583 363 P HA -0.177 nan 4.420 nan 0.000 0.218 363 P C 1.300 178.632 177.300 0.053 0.000 1.148 363 P CA 1.571 64.720 63.100 0.082 0.000 0.822 363 P CB 0.217 31.981 31.700 0.108 0.000 0.784 364 Q N -0.303 119.522 119.800 0.042 0.000 2.084 364 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 364 Q C 1.861 177.873 176.000 0.020 0.000 0.978 364 Q CA 1.440 57.259 55.803 0.027 0.000 0.844 364 Q CB -0.407 28.340 28.738 0.015 0.000 0.898 364 Q HN 0.043 nan 8.270 nan 0.000 0.426 365 V N 0.854 120.772 119.914 0.007 0.000 2.515 365 V HA -0.224 3.897 4.120 0.001 0.000 0.250 365 V C 2.298 178.402 176.094 0.016 0.000 1.058 365 V CA 1.579 63.878 62.300 -0.002 0.000 1.064 365 V CB -0.821 30.986 31.823 -0.026 0.000 0.675 365 V HN 0.486 nan 8.190 nan 0.000 0.461 366 A N 0.266 123.105 122.820 0.032 0.000 1.902 366 A HA -0.214 4.107 4.320 0.001 0.000 0.217 366 A C 2.110 179.736 177.584 0.071 0.000 1.181 366 A CA 1.861 53.939 52.037 0.068 0.000 0.623 366 A CB -0.600 18.449 19.000 0.082 0.000 0.818 366 A HN 0.581 nan 8.150 nan 0.000 0.443 367 N N 0.173 118.907 118.700 0.057 0.000 2.120 367 N HA -0.108 4.633 4.740 0.001 0.000 0.188 367 N C 1.742 177.284 175.510 0.053 0.000 1.024 367 N CA 1.456 54.538 53.050 0.054 0.000 0.852 367 N CB -0.427 38.087 38.487 0.045 0.000 1.003 367 N HN 0.506 nan 8.380 nan 0.000 0.424 368 L N 1.383 122.633 121.223 0.046 0.000 2.017 368 L HA -0.152 4.188 4.340 0.001 0.000 0.208 368 L C 2.267 179.180 176.870 0.072 0.000 1.073 368 L CA 1.267 56.139 54.840 0.053 0.000 0.745 368 L CB -0.303 41.776 42.059 0.033 0.000 0.894 368 L HN 0.110 nan 8.230 nan 0.000 0.432 369 K N -0.525 119.903 120.400 0.048 0.000 2.148 369 K HA -0.094 4.227 4.320 0.001 0.000 0.204 369 K C 2.259 178.922 176.600 0.105 0.000 1.050 369 K CA 1.329 57.656 56.287 0.067 0.000 0.942 369 K CB -0.080 32.432 32.500 0.019 0.000 0.724 369 K HN 0.193 nan 8.250 nan 0.000 0.446 370 S N 0.436 116.175 115.700 0.065 0.000 2.368 370 S HA -0.086 4.385 4.470 0.001 0.000 0.224 370 S C 2.101 176.708 174.600 0.012 0.000 1.029 370 S CA 1.281 59.490 58.200 0.016 0.000 0.988 370 S CB -0.321 62.893 63.200 0.023 0.000 0.838 370 S HN 0.560 nan 8.310 nan 0.000 0.462 371 G N 0.009 108.845 108.800 0.061 0.000 2.422 371 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 371 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 371 G C 1.254 176.222 174.900 0.113 0.000 1.146 371 G CA 0.701 45.844 45.100 0.072 0.000 0.769 371 G HN 0.529 nan 8.290 nan 0.000 0.547 372 Y N 1.179 121.481 120.300 0.002 0.000 2.145 372 Y HA -0.041 4.509 4.550 0.001 0.000 0.286 372 Y C 2.568 178.462 175.900 -0.011 0.000 1.145 372 Y CA 1.204 59.308 58.100 0.007 0.000 1.148 372 Y CB -0.218 38.233 38.460 -0.016 0.000 0.981 372 Y HN 0.176 nan 8.280 nan 0.000 0.507 373 I N 0.260 120.825 120.570 -0.009 0.000 2.163 373 I HA -0.369 3.802 4.170 0.001 0.000 0.243 373 I C 2.393 178.461 176.117 -0.082 0.000 1.085 373 I CA 1.760 62.992 61.300 -0.112 0.000 1.347 373 I CB -0.384 37.531 38.000 -0.142 0.000 1.044 373 I HN 0.182 nan 8.210 nan 0.000 0.408 374 K N 0.477 120.834 120.400 -0.071 0.000 2.057 374 K HA -0.164 4.157 4.320 0.001 0.000 0.207 374 K C 2.308 178.931 176.600 0.038 0.000 1.049 374 K CA 1.883 58.196 56.287 0.044 0.000 0.931 374 K CB -0.367 32.153 32.500 0.033 0.000 0.714 374 K HN 0.426 nan 8.250 nan 0.000 0.440 375 S N 1.023 116.716 115.700 -0.012 0.000 2.399 375 S HA -0.122 4.349 4.470 0.001 0.000 0.231 375 S C 1.786 176.346 174.600 -0.068 0.000 1.022 375 S CA 1.015 59.203 58.200 -0.020 0.000 0.983 375 S CB -0.133 63.070 63.200 0.005 0.000 0.803 375 S HN 0.093 nan 8.310 nan 0.000 0.480 376 L N 1.360 122.487 121.223 -0.159 0.000 2.585 376 L HA 0.437 4.777 4.340 0.001 0.000 0.226 376 L C 1.643 178.464 176.870 -0.082 0.000 1.113 376 L CA 0.729 55.466 54.840 -0.173 0.000 0.876 376 L CB -0.715 41.129 42.059 -0.359 0.000 1.072 376 L HN 0.581 nan 8.230 nan 0.000 0.468 377 G N 0.456 109.251 108.800 -0.009 0.000 2.295 377 G HA2 -0.272 3.689 3.960 0.001 0.000 0.287 377 G HA3 -0.272 3.689 3.960 0.001 0.000 0.287 377 G C 0.378 175.299 174.900 0.035 0.000 1.055 377 G CA 0.220 45.348 45.100 0.048 0.000 0.922 377 G HN 0.259 nan 8.290 nan 0.000 0.503 378 L N -0.906 120.341 121.223 0.040 0.000 2.476 378 L HA 0.438 4.779 4.340 0.001 0.000 0.255 378 L C 2.080 178.999 176.870 0.081 0.000 1.218 378 L CA 0.212 55.055 54.840 0.005 0.000 0.819 378 L CB 0.297 42.324 42.059 -0.054 0.000 1.119 378 L HN 0.222 nan 8.230 nan 0.000 0.485 379 G N -0.623 108.183 108.800 0.011 0.000 2.679 379 G HA2 0.357 4.317 3.960 0.001 0.000 0.212 379 G HA3 0.357 4.317 3.960 0.001 0.000 0.212 379 G C 0.588 175.488 174.900 0.000 0.000 1.137 379 G CA 0.710 45.796 45.100 -0.024 0.000 0.787 379 G HN 1.000 nan 8.290 nan 0.000 0.534 380 G N -1.578 107.254 108.800 0.052 0.000 2.278 380 G HA2 0.525 4.486 3.960 0.001 0.000 0.265 380 G HA3 0.525 4.486 3.960 0.001 0.000 0.265 380 G C -1.046 173.763 174.900 -0.152 0.000 1.329 380 G CA -0.220 44.883 45.100 0.006 0.000 1.017 380 G HN 1.159 nan 8.290 nan 0.000 0.472 381 A N -0.456 122.212 122.820 -0.254 0.000 2.374 381 A HA 0.904 5.225 4.320 0.001 0.000 0.317 381 A C -0.242 176.968 177.584 -0.624 0.000 1.094 381 A CA -0.264 51.456 52.037 -0.527 0.000 0.765 381 A CB 1.882 20.431 19.000 -0.751 0.000 1.268 381 A HN 1.759 nan 8.150 nan 0.000 0.438 382 M N 2.350 121.547 119.600 -0.673 0.000 2.518 382 M HA 0.582 5.063 4.480 0.001 0.000 0.300 382 M C -2.322 173.785 176.300 -0.322 0.000 1.175 382 M CA -0.497 54.621 55.300 -0.303 0.000 0.890 382 M CB 1.648 34.257 32.600 0.015 0.000 1.710 382 M HN 0.800 nan 8.290 nan 0.000 0.453 383 W N 3.105 124.574 121.300 0.282 0.000 3.032 383 W HA 0.441 5.102 4.660 0.001 0.000 0.335 383 W C -1.375 175.399 176.519 0.426 0.000 1.154 383 W CA -0.664 56.865 57.345 0.307 0.000 1.204 383 W CB 1.636 31.195 29.460 0.166 0.000 1.416 383 W HN 0.708 nan 8.180 nan 0.000 0.521 384 W N 4.739 126.291 121.300 0.419 0.000 2.619 384 W HA 0.352 5.012 4.660 0.001 0.000 0.327 384 W C -1.419 175.227 176.519 0.211 0.000 1.027 384 W CA -0.617 56.864 57.345 0.228 0.000 1.233 384 W CB 1.672 31.130 29.460 -0.005 0.000 1.370 384 W HN 0.563 nan 8.180 nan 0.000 0.453 385 D N 0.941 121.252 120.400 -0.148 0.000 2.523 385 D HA 0.320 4.961 4.640 0.001 0.000 0.236 385 D C 0.935 177.056 176.300 -0.298 0.000 1.094 385 D CA -0.419 53.236 54.000 -0.574 0.000 0.942 385 D CB 1.736 41.724 40.800 -1.354 0.000 1.447 385 D HN 0.077 nan 8.370 nan 0.000 0.479 386 S N 0.144 115.686 115.700 -0.264 0.000 2.440 386 S HA -0.264 4.207 4.470 0.001 0.000 0.238 386 S C 1.804 176.111 174.600 -0.489 0.000 1.010 386 S CA 1.313 59.420 58.200 -0.154 0.000 0.972 386 S CB -0.993 62.314 63.200 0.178 0.000 0.774 386 S HN 0.602 nan 8.310 nan 0.000 0.501 387 S N 1.777 116.964 115.700 -0.856 0.000 2.481 387 S HA -0.003 4.468 4.470 0.001 0.000 0.231 387 S C 1.650 175.974 174.600 -0.460 0.000 0.996 387 S CA 0.704 58.203 58.200 -1.168 0.000 0.942 387 S CB -0.667 62.010 63.200 -0.872 0.000 0.768 387 S HN 0.779 nan 8.310 nan 0.000 0.520 388 S N -0.069 115.502 115.700 -0.214 0.000 2.568 388 S HA 0.272 4.743 4.470 0.001 0.000 0.232 388 S C -0.095 174.570 174.600 0.109 0.000 0.975 388 S CA -0.538 57.674 58.200 0.020 0.000 0.949 388 S CB -0.236 63.059 63.200 0.157 0.000 0.829 388 S HN 0.417 nan 8.310 nan 0.000 0.479 389 D N 2.188 122.616 120.400 0.047 0.000 2.354 389 D HA 0.337 4.978 4.640 0.001 0.000 0.247 389 D C -0.030 176.341 176.300 0.119 0.000 1.138 389 D CA -0.196 53.895 54.000 0.152 0.000 0.958 389 D CB 0.863 41.655 40.800 -0.013 0.000 1.144 389 D HN 0.153 nan 8.370 nan 0.000 0.458 390 K N -0.278 120.228 120.400 0.178 0.000 2.098 390 K HA 0.409 4.730 4.320 0.001 0.000 0.244 390 K C 0.104 176.729 176.600 0.043 0.000 1.014 390 K CA -0.628 55.679 56.287 0.033 0.000 0.917 390 K CB 0.952 33.431 32.500 -0.037 0.000 1.072 390 K HN 0.575 nan 8.250 nan 0.000 0.477 391 T N -2.060 112.503 114.554 0.015 0.000 2.923 391 T HA 0.670 5.021 4.350 0.001 0.000 0.281 391 T C 0.644 175.354 174.700 0.016 0.000 0.995 391 T CA -0.178 61.931 62.100 0.014 0.000 0.985 391 T CB 1.411 70.285 68.868 0.009 0.000 1.114 391 T HN 0.839 nan 8.240 nan 0.000 0.548 392 G N 0.966 109.773 108.800 0.013 0.000 2.593 392 G HA2 -0.252 3.708 3.960 0.001 0.000 0.237 392 G HA3 -0.252 3.708 3.960 0.001 0.000 0.237 392 G C 0.953 175.867 174.900 0.023 0.000 1.312 392 G CA 0.787 45.895 45.100 0.014 0.000 0.896 392 G HN 1.866 nan 8.290 nan 0.000 0.574 393 S N -0.836 114.879 115.700 0.026 0.000 2.447 393 S HA -0.009 4.462 4.470 0.001 0.000 0.233 393 S C 1.408 176.042 174.600 0.056 0.000 1.006 393 S CA 1.899 60.119 58.200 0.034 0.000 0.957 393 S CB 0.043 63.260 63.200 0.029 0.000 0.773 393 S HN 0.568 nan 8.310 nan 0.000 0.507 394 D N 2.050 122.492 120.400 0.070 0.000 2.363 394 D HA 0.092 4.732 4.640 0.001 0.000 0.226 394 D C 0.628 177.050 176.300 0.204 0.000 1.020 394 D CA 0.325 54.404 54.000 0.131 0.000 0.892 394 D CB -0.175 40.687 40.800 0.103 0.000 0.900 394 D HN 0.466 nan 8.370 nan 0.000 0.531 395 S N 0.483 116.256 115.700 0.120 0.000 2.525 395 S HA 0.035 4.506 4.470 0.001 0.000 0.285 395 S C 1.552 176.169 174.600 0.029 0.000 1.283 395 S CA -0.479 57.778 58.200 0.094 0.000 1.072 395 S CB 0.385 63.589 63.200 0.007 0.000 0.867 395 S HN 0.120 nan 8.310 nan 0.000 0.492 396 L N 5.364 126.559 121.223 -0.048 0.000 2.141 396 L HA -0.060 4.281 4.340 0.001 0.000 0.209 396 L C 2.192 178.946 176.870 -0.193 0.000 1.094 396 L CA 0.971 55.731 54.840 -0.133 0.000 0.763 396 L CB -0.450 41.456 42.059 -0.255 0.000 0.908 396 L HN 0.727 nan 8.230 nan 0.000 0.437 397 I N -0.308 119.964 120.570 -0.496 0.000 2.179 397 I HA -0.263 3.907 4.170 0.001 0.000 0.242 397 I C 2.512 178.508 176.117 -0.201 0.000 1.088 397 I CA 1.523 62.370 61.300 -0.754 0.000 1.357 397 I CB -0.391 37.067 38.000 -0.904 0.000 1.051 397 I HN 0.234 nan 8.210 nan 0.000 0.409 398 T N -0.079 114.408 114.554 -0.111 0.000 2.746 398 T HA -0.159 4.191 4.350 0.001 0.000 0.267 398 T C 1.887 176.607 174.700 0.033 0.000 1.039 398 T CA 1.954 64.048 62.100 -0.011 0.000 1.142 398 T CB -0.341 68.522 68.868 -0.007 0.000 0.866 398 T HN 0.357 nan 8.240 nan 0.000 0.444 399 T N 1.858 116.432 114.554 0.034 0.000 2.684 399 T HA -0.094 4.256 4.350 0.001 0.000 0.267 399 T C 2.162 176.920 174.700 0.097 0.000 1.036 399 T CA 1.075 63.212 62.100 0.061 0.000 1.148 399 T CB -0.552 68.353 68.868 0.063 0.000 0.863 399 T HN 0.145 nan 8.240 nan 0.000 0.436 400 V N 1.027 121.038 119.914 0.161 0.000 2.307 400 V HA -0.134 3.987 4.120 0.001 0.000 0.245 400 V C 2.669 178.882 176.094 0.198 0.000 1.045 400 V CA 1.253 63.689 62.300 0.227 0.000 1.024 400 V CB -0.667 31.443 31.823 0.478 0.000 0.651 400 V HN 0.301 nan 8.190 nan 0.000 0.449 401 V N 0.781 120.838 119.914 0.238 0.000 2.287 401 V HA -0.273 3.848 4.120 0.001 0.000 0.248 401 V C 2.361 178.517 176.094 0.104 0.000 1.053 401 V CA 2.274 64.718 62.300 0.240 0.000 1.027 401 V CB -0.879 31.106 31.823 0.271 0.000 0.646 401 V HN 0.573 nan 8.190 nan 0.000 0.447 402 N N 0.617 119.358 118.700 0.068 0.000 2.084 402 N HA -0.117 4.624 4.740 0.001 0.000 0.190 402 N C 1.864 177.393 175.510 0.033 0.000 1.030 402 N CA 1.725 54.794 53.050 0.031 0.000 0.849 402 N CB -0.623 37.880 38.487 0.027 0.000 1.012 402 N HN 0.491 nan 8.380 nan 0.000 0.423 403 A N 0.861 123.708 122.820 0.045 0.000 2.019 403 A HA -0.018 4.302 4.320 0.001 0.000 0.219 403 A C 2.178 179.768 177.584 0.010 0.000 1.164 403 A CA 0.799 52.856 52.037 0.033 0.000 0.644 403 A CB -0.569 18.456 19.000 0.042 0.000 0.805 403 A HN 0.241 nan 8.150 nan 0.000 0.449 404 L N -1.798 119.425 121.223 0.000 0.000 2.478 404 L HA 0.135 4.476 4.340 0.001 0.000 0.223 404 L C 1.650 178.537 176.870 0.029 0.000 1.140 404 L CA 0.717 55.515 54.840 -0.070 0.000 0.842 404 L CB -0.087 41.887 42.059 -0.141 0.000 0.953 404 L HN 0.606 nan 8.230 nan 0.000 0.452 405 G N -0.998 107.824 108.800 0.036 0.000 2.183 405 G HA2 0.050 4.011 3.960 0.001 0.000 0.168 405 G HA3 0.050 4.011 3.960 0.001 0.000 0.168 405 G C 0.513 175.411 174.900 -0.004 0.000 1.008 405 G CA -0.300 44.824 45.100 0.039 0.000 0.677 405 G HN 0.715 nan 8.290 nan 0.000 0.498 406 G N -1.354 107.423 108.800 -0.038 0.000 2.756 406 G HA2 0.262 4.223 3.960 0.001 0.000 0.678 406 G HA3 0.262 4.223 3.960 0.001 0.000 0.678 406 G C 1.030 175.720 174.900 -0.349 0.000 1.349 406 G CA 0.879 45.898 45.100 -0.135 0.000 0.847 406 G HN 1.839 nan 8.290 nan 0.000 0.548 407 T N -2.011 112.224 114.554 -0.532 0.000 2.977 407 T HA 0.116 4.467 4.350 0.001 0.000 0.271 407 T C 2.498 176.845 174.700 -0.589 0.000 1.105 407 T CA 1.914 63.389 62.100 -1.042 0.000 1.116 407 T CB -0.333 68.141 68.868 -0.656 0.000 0.878 407 T HN 1.963 nan 8.240 nan 0.000 0.509 408 G N 1.644 110.283 108.800 -0.269 0.000 2.471 408 G HA2 -0.059 3.902 3.960 0.001 0.000 0.219 408 G HA3 -0.059 3.902 3.960 0.001 0.000 0.219 408 G C 1.504 176.388 174.900 -0.027 0.000 1.125 408 G CA 0.899 45.934 45.100 -0.108 0.000 0.775 408 G HN 0.764 nan 8.290 nan 0.000 0.548 409 V N -3.014 116.904 119.914 0.006 0.000 3.649 409 V HA 0.407 4.527 4.120 0.001 0.000 0.275 409 V C 0.586 176.869 176.094 0.314 0.000 1.281 409 V CA -1.033 61.362 62.300 0.159 0.000 1.143 409 V CB -1.000 30.989 31.823 0.277 0.000 0.892 409 V HN -0.030 nan 8.190 nan 0.000 0.441 410 F N 2.329 122.345 119.950 0.110 0.000 2.506 410 F HA 0.324 4.852 4.527 0.001 0.000 0.351 410 F C 1.029 176.858 175.800 0.049 0.000 1.136 410 F CA -1.231 56.831 58.000 0.103 0.000 1.298 410 F CB 0.319 39.372 39.000 0.088 0.000 1.145 410 F HN 0.318 nan 8.300 nan 0.000 0.593 411 E N 2.501 122.821 120.200 0.201 0.000 2.414 411 E HA -0.020 4.331 4.350 0.001 0.000 0.263 411 E C -0.898 175.770 176.600 0.112 0.000 1.000 411 E CA -0.403 56.054 56.400 0.094 0.000 0.914 411 E CB 0.493 30.222 29.700 0.048 0.000 0.948 411 E HN 0.371 nan 8.360 nan 0.000 0.444 412 Q N 2.432 122.280 119.800 0.081 0.000 2.325 412 Q HA 0.302 4.643 4.340 0.001 0.000 0.262 412 Q C -1.095 174.934 176.000 0.048 0.000 0.968 412 Q CA -0.477 55.367 55.803 0.068 0.000 0.877 412 Q CB 1.780 30.551 28.738 0.056 0.000 1.253 412 Q HN 0.533 nan 8.270 nan 0.000 0.448 413 S N 2.339 118.062 115.700 0.039 0.000 2.616 413 S HA 0.204 4.674 4.470 0.001 0.000 0.276 413 S C -0.642 173.969 174.600 0.017 0.000 1.159 413 S CA -0.902 57.320 58.200 0.036 0.000 1.000 413 S CB 1.146 64.386 63.200 0.067 0.000 1.117 413 S HN 0.368 nan 8.310 nan 0.000 0.464 414 Q N 3.303 123.110 119.800 0.011 0.000 2.283 414 Q HA 0.082 4.423 4.340 0.001 0.000 0.301 414 Q C 0.614 176.617 176.000 0.005 0.000 1.063 414 Q CA 0.550 56.354 55.803 0.001 0.000 0.952 414 Q CB 0.211 28.946 28.738 -0.005 0.000 1.166 414 Q HN 0.908 nan 8.270 nan 0.000 0.381 415 N N 0.987 119.689 118.700 0.003 0.000 2.322 415 N HA 0.096 4.836 4.740 0.001 0.000 0.270 415 N C -0.524 175.020 175.510 0.057 0.000 1.286 415 N CA -0.441 52.632 53.050 0.037 0.000 0.948 415 N CB 0.506 39.005 38.487 0.020 0.000 1.164 415 N HN 0.395 nan 8.380 nan 0.000 0.551 416 E N -0.936 119.352 120.200 0.148 0.000 2.133 416 E HA 0.315 4.666 4.350 0.001 0.000 0.274 416 E C -0.432 176.317 176.600 0.249 0.000 0.930 416 E CA -0.328 56.166 56.400 0.157 0.000 0.770 416 E CB 0.615 30.469 29.700 0.257 0.000 1.104 416 E HN 0.651 nan 8.360 nan 0.000 0.403 417 L N 2.544 123.861 121.223 0.156 0.000 2.638 417 L HA 0.327 4.668 4.340 0.001 0.000 0.232 417 L C 0.155 177.255 176.870 0.384 0.000 1.099 417 L CA -0.054 54.943 54.840 0.262 0.000 0.883 417 L CB 0.408 42.520 42.059 0.089 0.000 1.136 417 L HN 0.513 nan 8.230 nan 0.000 0.492 418 D N -0.413 120.041 120.400 0.090 0.000 2.274 418 D HA 0.210 4.851 4.640 0.001 0.000 0.239 418 D C -1.207 174.932 176.300 -0.268 0.000 1.104 418 D CA -0.114 53.900 54.000 0.023 0.000 0.840 418 D CB 0.613 41.403 40.800 -0.017 0.000 1.100 418 D HN -0.082 nan 8.370 nan 0.000 0.477 419 Y N 4.768 125.146 120.300 0.130 0.000 2.662 419 Y HA 0.253 4.804 4.550 0.001 0.000 0.358 419 Y C -1.611 174.335 175.900 0.077 0.000 1.041 419 Y CA -1.573 56.605 58.100 0.129 0.000 1.184 419 Y CB 1.660 40.160 38.460 0.067 0.000 1.114 419 Y HN 0.401 nan 8.280 nan 0.000 0.650 420 P HA -0.143 nan 4.420 nan 0.000 0.220 420 P C 0.850 178.197 177.300 0.078 0.000 1.148 420 P CA 1.383 64.526 63.100 0.073 0.000 0.803 420 P CB 0.424 32.141 31.700 0.028 0.000 0.782 421 V N -3.380 116.608 119.914 0.124 0.000 3.177 421 V HA 0.279 4.400 4.120 0.001 0.000 0.342 421 V C 0.844 176.983 176.094 0.074 0.000 1.379 421 V CA -0.589 61.770 62.300 0.097 0.000 1.191 421 V CB -0.893 31.007 31.823 0.128 0.000 1.167 421 V HN -0.014 nan 8.190 nan 0.000 0.471 422 S N 1.704 117.452 115.700 0.080 0.000 2.531 422 S HA 0.129 4.600 4.470 0.001 0.000 0.279 422 S C 1.383 175.932 174.600 -0.085 0.000 1.305 422 S CA 0.313 58.525 58.200 0.019 0.000 1.058 422 S CB 1.198 64.428 63.200 0.050 0.000 0.899 422 S HN 0.817 nan 8.310 nan 0.000 0.493 423 Q N 3.483 123.147 119.800 -0.228 0.000 2.364 423 Q HA -0.056 4.285 4.340 0.001 0.000 0.207 423 Q C -0.695 175.025 176.000 -0.468 0.000 0.970 423 Q CA 1.111 56.693 55.803 -0.368 0.000 0.888 423 Q CB -0.313 28.122 28.738 -0.504 0.000 0.951 423 Q HN 0.752 nan 8.270 nan 0.000 0.469 424 Y N 2.234 122.479 120.300 -0.092 0.000 2.383 424 Y HA 0.143 4.694 4.550 0.001 0.000 0.344 424 Y C 0.637 176.464 175.900 -0.122 0.000 0.986 424 Y CA -1.045 56.981 58.100 -0.124 0.000 1.175 424 Y CB 0.945 39.288 38.460 -0.195 0.000 1.152 424 Y HN 0.035 nan 8.280 nan 0.000 0.511 425 D N 1.750 122.169 120.400 0.031 0.000 2.123 425 D HA -0.221 4.419 4.640 0.001 0.000 0.196 425 D C 1.597 177.880 176.300 -0.029 0.000 0.992 425 D CA 1.741 55.740 54.000 -0.000 0.000 0.833 425 D CB -0.041 40.767 40.800 0.013 0.000 0.954 425 D HN 0.657 nan 8.370 nan 0.000 0.455 426 N N 1.526 120.194 118.700 -0.054 0.000 2.166 426 N HA -0.159 4.581 4.740 0.001 0.000 0.186 426 N C 2.040 177.429 175.510 -0.202 0.000 1.019 426 N CA 0.665 53.644 53.050 -0.119 0.000 0.856 426 N CB -0.927 37.454 38.487 -0.175 0.000 0.993 426 N HN 0.286 nan 8.380 nan 0.000 0.426 427 L N 0.035 121.104 121.223 -0.257 0.000 2.162 427 L HA 0.128 4.469 4.340 0.001 0.000 0.205 427 L C 2.843 179.547 176.870 -0.276 0.000 1.086 427 L CA 0.571 55.139 54.840 -0.454 0.000 0.778 427 L CB -0.188 41.564 42.059 -0.511 0.000 0.928 427 L HN 0.068 nan 8.230 nan 0.000 0.446 428 R N 0.098 120.535 120.500 -0.105 0.000 2.120 428 R HA -0.155 4.185 4.340 0.001 0.000 0.234 428 R C 1.102 177.400 176.300 -0.004 0.000 1.123 428 R CA 1.855 57.950 56.100 -0.009 0.000 0.975 428 R CB -0.256 30.047 30.300 0.005 0.000 0.866 428 R HN 0.526 nan 8.270 nan 0.000 0.446 429 N N -0.892 117.786 118.700 -0.036 0.000 2.313 429 N HA 0.092 4.833 4.740 0.001 0.000 0.207 429 N C 0.161 175.673 175.510 0.003 0.000 1.141 429 N CA 0.329 53.374 53.050 -0.009 0.000 0.830 429 N CB 1.014 39.494 38.487 -0.011 0.000 1.008 429 N HN 0.385 nan 8.380 nan 0.000 0.481 430 G N 1.360 110.156 108.800 -0.007 0.000 2.143 430 G HA2 -0.344 3.617 3.960 0.001 0.000 0.248 430 G HA3 -0.344 3.617 3.960 0.001 0.000 0.248 430 G C 0.342 175.313 174.900 0.118 0.000 0.991 430 G CA 0.183 45.350 45.100 0.112 0.000 0.689 430 G HN 0.339 nan 8.290 nan 0.000 0.522 431 M N -0.724 118.837 119.600 -0.065 0.000 2.917 431 M HA -0.136 4.344 4.480 0.001 0.000 0.176 431 M C 0.598 176.909 176.300 0.018 0.000 1.181 431 M CA 0.517 55.788 55.300 -0.048 0.000 0.723 431 M CB -0.974 31.634 32.600 0.013 0.000 1.207 431 M HN 0.554 nan 8.290 nan 0.000 0.761 432 Q N 0.000 119.801 119.800 0.002 0.000 2.315 432 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 432 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 432 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 432 Q HN 0.000 nan 8.270 nan 0.000 0.481