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 3chc_1_A 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 NGMQT 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 0.000 177.589 177.584 0.009 0.000 1.274 39 A CA 0.000 52.043 52.037 0.010 0.000 0.836 39 A CB 0.000 19.003 19.000 0.004 0.000 0.831 40 S N 0.366 116.075 115.700 0.015 0.000 2.565 40 S HA 0.790 5.260 4.470 0.000 0.000 0.274 40 S C -0.232 174.374 174.600 0.009 0.000 1.144 40 S CA -0.028 58.176 58.200 0.008 0.000 0.849 40 S CB 0.807 64.011 63.200 0.006 0.000 1.103 40 S HN 2.222 nan 8.310 nan 0.000 0.455 41 S N 0.812 116.506 115.700 -0.010 0.000 2.614 41 S HA 0.912 5.382 4.470 0.000 0.000 0.265 41 S C 0.674 175.243 174.600 -0.053 0.000 1.303 41 S CA 0.067 58.251 58.200 -0.028 0.000 1.000 41 S CB 0.578 63.751 63.200 -0.044 0.000 0.935 41 S HN 2.272 nan 8.310 nan 0.000 0.551 42 G N -0.073 108.672 108.800 -0.092 0.000 2.323 42 G HA2 0.373 4.333 3.960 0.000 0.000 0.291 42 G HA3 0.373 4.333 3.960 0.000 0.000 0.291 42 G C -1.847 172.953 174.900 -0.167 0.000 1.278 42 G CA -1.018 43.985 45.100 -0.162 0.000 0.860 42 G HN 0.595 nan 8.290 nan 0.000 0.504 43 Y N 0.792 121.143 120.300 0.085 0.000 2.326 43 Y HA 0.599 5.149 4.550 0.000 0.000 0.333 43 Y C 1.532 177.388 175.900 -0.073 0.000 1.240 43 Y CA 0.089 58.207 58.100 0.031 0.000 1.365 43 Y CB 0.679 39.210 38.460 0.118 0.000 1.289 43 Y HN 0.315 nan 8.280 nan 0.000 0.548 44 R N 0.412 120.906 120.500 -0.010 0.000 2.668 44 R HA 0.601 4.941 4.340 0.000 0.000 0.279 44 R C -0.809 175.356 176.300 -0.225 0.000 0.976 44 R CA -0.947 55.032 56.100 -0.202 0.000 0.978 44 R CB 1.745 31.788 30.300 -0.429 0.000 1.133 44 R HN 0.552 nan 8.270 nan 0.000 0.484 45 S N 1.640 117.170 115.700 -0.282 0.000 2.745 45 S HA 0.372 4.842 4.470 0.000 0.000 0.283 45 S C -1.044 173.608 174.600 0.087 0.000 1.170 45 S CA -0.618 57.526 58.200 -0.094 0.000 1.119 45 S CB 0.755 63.788 63.200 -0.279 0.000 1.035 45 S HN 0.296 nan 8.310 nan 0.000 0.483 46 V N 4.965 124.971 119.914 0.154 0.000 2.555 46 V HA 0.779 4.899 4.120 0.000 0.000 0.302 46 V C -0.248 176.035 176.094 0.314 0.000 1.038 46 V CA -0.678 61.739 62.300 0.195 0.000 0.887 46 V CB 1.641 33.527 31.823 0.105 0.000 0.991 46 V HN 0.624 nan 8.190 nan 0.000 0.434 47 V N 4.900 124.962 119.914 0.246 0.000 2.888 47 V HA 0.577 4.697 4.120 0.000 0.000 0.309 47 V C -1.658 174.507 176.094 0.119 0.000 1.114 47 V CA -0.562 61.914 62.300 0.293 0.000 0.940 47 V CB 2.362 34.361 31.823 0.292 0.000 1.021 47 V HN 0.751 nan 8.190 nan 0.000 0.426 48 Y N 5.240 125.618 120.300 0.130 0.000 2.316 48 Y HA 0.484 5.034 4.550 0.000 0.000 0.331 48 Y C -0.263 175.514 175.900 -0.205 0.000 1.083 48 Y CA 0.088 58.163 58.100 -0.042 0.000 1.206 48 Y CB 1.449 39.817 38.460 -0.152 0.000 1.195 48 Y HN 0.634 nan 8.280 nan 0.000 0.497 49 F N 5.266 125.126 119.950 -0.150 0.000 2.402 49 F HA 0.558 5.085 4.527 0.000 0.000 0.355 49 F C -0.744 174.771 175.800 -0.475 0.000 1.123 49 F CA -1.282 56.587 58.000 -0.218 0.000 1.021 49 F CB 0.619 39.600 39.000 -0.032 0.000 1.160 49 F HN 0.223 nan 8.300 nan 0.000 0.451 50 V N 4.439 123.601 119.914 -1.253 0.000 2.465 50 V HA 0.289 4.409 4.120 0.000 0.000 0.279 50 V C 0.778 176.083 176.094 -1.315 0.000 1.045 50 V CA -0.535 60.873 62.300 -1.488 0.000 0.938 50 V CB 1.170 31.625 31.823 -2.281 0.000 0.986 50 V HN 0.871 nan 8.190 nan 0.000 0.467 51 N N 4.387 122.596 118.700 -0.819 0.000 2.443 51 N HA -0.169 4.571 4.740 0.000 0.000 0.184 51 N C 1.117 176.570 175.510 -0.095 0.000 1.037 51 N CA 1.792 54.671 53.050 -0.285 0.000 0.896 51 N CB -0.666 37.737 38.487 -0.140 0.000 0.959 51 N HN 0.990 nan 8.380 nan 0.000 0.442 52 W N -1.194 120.056 121.300 -0.084 0.000 3.180 52 W HA 0.609 5.269 4.660 0.000 0.000 0.254 52 W C 1.560 178.032 176.519 -0.079 0.000 1.318 52 W CA -0.195 57.211 57.345 0.101 0.000 1.608 52 W CB -0.376 29.194 29.460 0.183 0.000 1.124 52 W HN 0.109 nan 8.180 nan 0.000 0.694 53 A N 2.284 124.777 122.820 -0.546 0.000 2.121 53 A HA -0.095 4.225 4.320 0.000 0.000 0.218 53 A C 1.947 179.380 177.584 -0.252 0.000 1.154 53 A CA 1.387 53.116 52.037 -0.514 0.000 0.679 53 A CB -1.004 17.525 19.000 -0.785 0.000 0.795 53 A HN 0.700 nan 8.150 nan 0.000 0.458 54 I N -4.387 116.036 120.570 -0.244 0.000 3.001 54 I HA -0.045 4.125 4.170 0.000 0.000 0.268 54 I C 1.637 177.637 176.117 -0.195 0.000 1.267 54 I CA 0.615 61.806 61.300 -0.182 0.000 1.472 54 I CB -0.315 37.562 38.000 -0.205 0.000 1.089 54 I HN 0.229 nan 8.210 nan 0.000 0.468 55 Y N 2.103 122.453 120.300 0.084 0.000 2.976 55 Y HA 0.375 4.925 4.550 0.000 0.000 0.214 55 Y C 2.706 178.608 175.900 0.002 0.000 0.927 55 Y CA 1.092 59.240 58.100 0.080 0.000 1.000 55 Y CB -1.342 37.179 38.460 0.102 0.000 1.069 55 Y HN -0.076 nan 8.280 nan 0.000 0.462 56 G N -0.012 108.878 108.800 0.149 0.000 2.440 56 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 56 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 56 G C 1.547 176.286 174.900 -0.269 0.000 1.154 56 G CA 0.938 46.050 45.100 0.019 0.000 0.767 56 G HN 0.307 nan 8.290 nan 0.000 0.552 57 R N -0.355 119.774 120.500 -0.620 0.000 2.237 57 R HA 0.002 4.342 4.340 0.000 0.000 0.219 57 R C 1.140 177.369 176.300 -0.119 0.000 1.080 57 R CA 0.486 56.211 56.100 -0.625 0.000 0.995 57 R CB -0.200 29.674 30.300 -0.710 0.000 0.875 57 R HN 0.367 nan 8.270 nan 0.000 0.462 58 N N 0.719 119.401 118.700 -0.030 0.000 2.727 58 N HA -0.257 4.483 4.740 0.000 0.000 0.249 58 N C -1.416 174.162 175.510 0.115 0.000 1.048 58 N CA 0.773 53.864 53.050 0.069 0.000 0.714 58 N CB -1.247 37.304 38.487 0.107 0.000 0.959 58 N HN 0.465 nan 8.380 nan 0.000 0.544 59 H N 0.274 119.321 119.070 -0.038 0.000 2.547 59 H HA 0.618 5.174 4.556 0.000 0.000 0.342 59 H C -0.572 174.835 175.328 0.132 0.000 1.048 59 H CA -0.667 55.383 56.048 0.004 0.000 1.204 59 H CB 0.627 30.322 29.762 -0.111 0.000 1.493 59 H HN 0.246 nan 8.280 nan 0.000 0.511 60 N N 4.610 123.191 118.700 -0.198 0.000 2.381 60 N HA 0.160 4.900 4.740 0.000 0.000 0.294 60 N C -2.090 173.238 175.510 -0.303 0.000 1.216 60 N CA -1.861 51.161 53.050 -0.046 0.000 0.803 60 N CB 2.083 40.600 38.487 0.050 0.000 1.372 60 N HN 0.420 nan 8.380 nan 0.000 0.500 61 P HA -0.128 nan 4.420 nan 0.000 0.216 61 P C 0.752 177.804 177.300 -0.413 0.000 1.150 61 P CA 1.607 64.298 63.100 -0.682 0.000 0.843 61 P CB 0.331 31.594 31.700 -0.727 0.000 0.787 62 Q N -0.787 118.787 119.800 -0.376 0.000 2.368 62 Q HA -0.146 4.194 4.340 0.000 0.000 0.210 62 Q C 1.408 177.304 176.000 -0.174 0.000 0.982 62 Q CA 1.166 56.809 55.803 -0.268 0.000 0.884 62 Q CB -0.761 27.818 28.738 -0.265 0.000 0.933 62 Q HN 0.360 nan 8.270 nan 0.000 0.460 63 D N -0.375 119.917 120.400 -0.181 0.000 2.347 63 D HA 0.013 4.653 4.640 0.000 0.000 0.213 63 D C 0.062 176.363 176.300 0.002 0.000 0.985 63 D CA 0.190 54.147 54.000 -0.072 0.000 0.879 63 D CB 0.200 40.968 40.800 -0.054 0.000 0.919 63 D HN 0.269 nan 8.370 nan 0.000 0.526 64 L N 2.754 123.951 121.223 -0.044 0.000 2.485 64 L HA 0.070 4.410 4.340 0.000 0.000 0.275 64 L C -1.623 175.253 176.870 0.009 0.000 1.207 64 L CA -1.032 53.824 54.840 0.025 0.000 0.855 64 L CB 0.118 42.165 42.059 -0.019 0.000 1.114 64 L HN -0.176 nan 8.230 nan 0.000 0.485 65 P HA 0.016 nan 4.420 nan 0.000 0.225 65 P C 0.975 178.293 177.300 0.031 0.000 1.813 65 P CA -0.203 62.909 63.100 0.020 0.000 1.013 65 P CB 0.172 31.878 31.700 0.009 0.000 1.961 66 V N -0.810 119.110 119.914 0.010 0.000 2.568 66 V HA -0.191 3.929 4.120 0.000 0.000 0.253 66 V C 1.811 177.935 176.094 0.049 0.000 1.072 66 V CA 1.538 63.846 62.300 0.014 0.000 1.084 66 V CB -1.122 30.683 31.823 -0.029 0.000 0.676 66 V HN 0.112 nan 8.190 nan 0.000 0.469 67 E N 0.860 121.091 120.200 0.052 0.000 2.427 67 E HA 0.003 4.354 4.350 0.000 0.000 0.196 67 E C 2.033 178.734 176.600 0.169 0.000 1.028 67 E CA 0.644 57.091 56.400 0.078 0.000 0.864 67 E CB -0.143 29.578 29.700 0.036 0.000 0.813 67 E HN 0.694 nan 8.360 nan 0.000 0.514 68 R N -0.084 120.530 120.500 0.190 0.000 2.468 68 R HA 0.314 4.654 4.340 0.000 0.000 0.280 68 R C 0.189 176.722 176.300 0.388 0.000 0.963 68 R CA -0.030 56.270 56.100 0.333 0.000 1.083 68 R CB 0.594 31.003 30.300 0.182 0.000 1.200 68 R HN -0.019 nan 8.270 nan 0.000 0.541 69 L N -0.832 120.529 121.223 0.231 0.000 2.341 69 L HA 0.372 4.712 4.340 0.000 0.000 0.267 69 L C 1.151 177.986 176.870 -0.059 0.000 1.009 69 L CA -0.497 54.376 54.840 0.056 0.000 0.819 69 L CB 2.278 44.383 42.059 0.076 0.000 1.323 69 L HN -0.004 nan 8.230 nan 0.000 0.425 70 T N -3.949 110.496 114.554 -0.182 0.000 2.978 70 T HA 0.238 4.588 4.350 0.000 0.000 0.248 70 T C 0.179 174.659 174.700 -0.367 0.000 1.018 70 T CA 0.190 62.143 62.100 -0.245 0.000 1.026 70 T CB 0.062 68.774 68.868 -0.261 0.000 1.032 70 T HN 0.550 nan 8.240 nan 0.000 0.485 71 H N -0.238 118.833 119.070 0.001 0.000 2.865 71 H HA 0.709 5.265 4.556 0.000 0.000 0.362 71 H C -1.528 173.835 175.328 0.059 0.000 1.114 71 H CA -0.732 55.357 56.048 0.068 0.000 1.208 71 H CB 2.150 32.004 29.762 0.155 0.000 1.727 71 H HN 0.028 nan 8.280 nan 0.000 0.534 72 V N 3.679 123.687 119.914 0.156 0.000 2.448 72 V HA 0.265 4.385 4.120 0.000 0.000 0.295 72 V C -0.858 175.285 176.094 0.081 0.000 1.025 72 V CA -0.737 61.627 62.300 0.106 0.000 0.859 72 V CB 1.490 33.358 31.823 0.075 0.000 0.988 72 V HN 0.434 nan 8.190 nan 0.000 0.431 73 L N 5.364 126.567 121.223 -0.033 0.000 2.276 73 L HA 0.416 4.756 4.340 0.000 0.000 0.286 73 L C -0.579 176.317 176.870 0.044 0.000 1.024 73 L CA -0.485 54.287 54.840 -0.114 0.000 0.826 73 L CB 0.710 42.415 42.059 -0.589 0.000 1.211 73 L HN 0.619 nan 8.230 nan 0.000 0.422 74 Y N 3.587 123.866 120.300 -0.035 0.000 2.452 74 Y HA 0.600 5.150 4.550 0.000 0.000 0.348 74 Y C 0.215 176.097 175.900 -0.031 0.000 0.985 74 Y CA -0.603 57.511 58.100 0.024 0.000 1.214 74 Y CB 0.745 39.248 38.460 0.071 0.000 1.136 74 Y HN 0.680 nan 8.280 nan 0.000 0.523 75 A N 6.198 128.738 122.820 -0.467 0.000 2.324 75 A HA 0.781 5.101 4.320 0.000 0.000 0.330 75 A C -1.746 175.531 177.584 -0.511 0.000 1.165 75 A CA -0.428 51.203 52.037 -0.677 0.000 0.813 75 A CB 0.504 18.659 19.000 -1.408 0.000 1.197 75 A HN 0.628 nan 8.150 nan 0.000 0.484 76 F N 0.273 120.291 119.950 0.114 0.000 2.576 76 F HA 0.664 5.191 4.527 0.000 0.000 0.313 76 F C 0.590 176.463 175.800 0.121 0.000 1.078 76 F CA -0.417 57.670 58.000 0.146 0.000 0.921 76 F CB 2.229 41.332 39.000 0.172 0.000 1.232 76 F HN 0.763 nan 8.300 nan 0.000 0.459 77 A N 2.019 124.982 122.820 0.239 0.000 2.279 77 A HA 0.616 4.936 4.320 0.000 0.000 0.303 77 A C -0.398 177.032 177.584 -0.257 0.000 1.108 77 A CA -0.388 51.617 52.037 -0.054 0.000 0.830 77 A CB 0.676 19.620 19.000 -0.092 0.000 1.106 77 A HN 0.704 nan 8.150 nan 0.000 0.493 78 N N -0.760 117.469 118.700 -0.786 0.000 2.563 78 N HA 0.680 5.420 4.740 0.000 0.000 0.288 78 N C -1.428 173.606 175.510 -0.794 0.000 1.246 78 N CA -0.423 51.964 53.050 -1.104 0.000 0.946 78 N CB 1.692 39.122 38.487 -1.762 0.000 1.213 78 N HN 0.344 nan 8.380 nan 0.000 0.578 79 V N 1.316 120.899 119.914 -0.552 0.000 2.686 79 V HA 0.454 4.574 4.120 0.000 0.000 0.306 79 V C -0.199 175.864 176.094 -0.051 0.000 1.065 79 V CA -0.842 61.307 62.300 -0.252 0.000 0.894 79 V CB 1.725 33.334 31.823 -0.358 0.000 1.004 79 V HN 0.531 nan 8.190 nan 0.000 0.424 80 R N 5.610 126.155 120.500 0.075 0.000 2.316 80 R HA 0.212 4.552 4.340 0.000 0.000 0.314 80 R C -1.507 174.765 176.300 -0.046 0.000 1.069 80 R CA -1.385 54.714 56.100 -0.003 0.000 0.959 80 R CB 1.122 31.374 30.300 -0.080 0.000 0.987 80 R HN 0.515 nan 8.270 nan 0.000 0.446 81 P HA -0.161 nan 4.420 nan 0.000 0.220 81 P C 0.262 177.537 177.300 -0.043 0.000 1.148 81 P CA 1.244 64.301 63.100 -0.072 0.000 0.803 81 P CB 0.443 32.096 31.700 -0.078 0.000 0.782 82 E N -0.489 119.688 120.200 -0.039 0.000 2.230 82 E HA -0.026 4.324 4.350 0.000 0.000 0.192 82 E C 1.863 178.452 176.600 -0.018 0.000 0.987 82 E CA 1.590 57.973 56.400 -0.028 0.000 0.841 82 E CB -0.628 29.052 29.700 -0.033 0.000 0.783 82 E HN 0.438 nan 8.360 nan 0.000 0.481 83 T N -4.325 110.217 114.554 -0.020 0.000 2.959 83 T HA 0.343 4.693 4.350 0.000 0.000 0.254 83 T C 1.536 176.251 174.700 0.025 0.000 1.003 83 T CA 0.692 62.788 62.100 -0.007 0.000 0.950 83 T CB 0.758 69.608 68.868 -0.030 0.000 1.090 83 T HN 0.171 nan 8.240 nan 0.000 0.503 84 G N 1.766 110.590 108.800 0.040 0.000 2.179 84 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 84 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 84 G C -0.131 174.829 174.900 0.099 0.000 0.977 84 G CA 0.307 45.483 45.100 0.126 0.000 0.641 84 G HN 0.925 nan 8.290 nan 0.000 0.533 85 E N 0.614 120.823 120.200 0.016 0.000 2.417 85 E HA 0.363 4.713 4.350 0.000 0.000 0.261 85 E C 0.270 176.855 176.600 -0.024 0.000 1.000 85 E CA -0.378 56.008 56.400 -0.024 0.000 0.919 85 E CB 0.593 30.259 29.700 -0.057 0.000 0.955 85 E HN 0.152 nan 8.360 nan 0.000 0.455 86 V N 6.475 126.293 119.914 -0.159 0.000 2.465 86 V HA 0.277 4.397 4.120 0.000 0.000 0.279 86 V C -0.620 175.473 176.094 -0.003 0.000 1.045 86 V CA -0.227 61.924 62.300 -0.248 0.000 0.938 86 V CB 0.166 31.661 31.823 -0.548 0.000 0.986 86 V HN 0.606 nan 8.190 nan 0.000 0.467 87 Y N 3.226 123.401 120.300 -0.209 0.000 2.571 87 Y HA 0.759 5.309 4.550 0.000 0.000 0.341 87 Y C -0.813 175.035 175.900 -0.087 0.000 1.076 87 Y CA -2.057 55.966 58.100 -0.128 0.000 1.029 87 Y CB 1.206 39.593 38.460 -0.120 0.000 1.308 87 Y HN 0.363 nan 8.280 nan 0.000 0.461 88 M N 2.250 121.881 119.600 0.052 0.000 2.233 88 M HA 0.214 4.694 4.480 0.000 0.000 0.350 88 M C 0.890 177.210 176.300 0.034 0.000 1.176 88 M CA 0.294 55.621 55.300 0.046 0.000 1.150 88 M CB 0.963 33.656 32.600 0.155 0.000 1.530 88 M HN 0.993 nan 8.290 nan 0.000 0.459 89 T N -3.105 111.456 114.554 0.011 0.000 3.044 89 T HA 0.096 4.446 4.350 0.000 0.000 0.250 89 T C 0.187 174.983 174.700 0.161 0.000 1.081 89 T CA 0.106 62.228 62.100 0.037 0.000 1.040 89 T CB 0.170 69.045 68.868 0.012 0.000 0.962 89 T HN 0.591 nan 8.240 nan 0.000 0.506 90 D N 1.365 121.893 120.400 0.214 0.000 2.381 90 D HA 0.240 4.880 4.640 0.000 0.000 0.245 90 D C 1.160 177.625 176.300 0.276 0.000 1.297 90 D CA -0.005 54.159 54.000 0.274 0.000 0.931 90 D CB 1.351 42.364 40.800 0.355 0.000 1.334 90 D HN 0.169 nan 8.370 nan 0.000 0.535 91 S N 1.983 117.830 115.700 0.245 0.000 2.399 91 S HA -0.165 4.305 4.470 0.000 0.000 0.231 91 S C 1.906 176.642 174.600 0.228 0.000 1.022 91 S CA 0.409 58.736 58.200 0.211 0.000 0.983 91 S CB -0.481 62.831 63.200 0.188 0.000 0.803 91 S HN 0.625 nan 8.310 nan 0.000 0.480 92 W N 2.618 124.013 121.300 0.158 0.000 2.354 92 W HA 0.023 4.683 4.660 0.000 0.000 0.315 92 W C 2.734 179.344 176.519 0.152 0.000 1.206 92 W CA 1.716 59.156 57.345 0.159 0.000 1.290 92 W CB -0.824 28.747 29.460 0.185 0.000 1.152 92 W HN 0.360 nan 8.180 nan 0.000 0.489 93 A N 0.038 123.037 122.820 0.299 0.000 1.902 93 A HA -0.218 4.102 4.320 0.000 0.000 0.217 93 A C 1.726 179.336 177.584 0.043 0.000 1.181 93 A CA 2.168 54.257 52.037 0.086 0.000 0.623 93 A CB -0.995 18.167 19.000 0.269 0.000 0.818 93 A HN 0.343 nan 8.150 nan 0.000 0.443 94 D N -0.357 120.128 120.400 0.141 0.000 2.103 94 D HA -0.064 4.576 4.640 0.000 0.000 0.199 94 D C 1.710 177.968 176.300 -0.070 0.000 0.978 94 D CA 1.918 55.995 54.000 0.129 0.000 0.829 94 D CB -0.143 40.775 40.800 0.198 0.000 0.981 94 D HN 0.738 nan 8.370 nan 0.000 0.464 95 I N -3.516 116.993 120.570 -0.101 0.000 4.670 95 I HA 0.285 4.455 4.170 0.000 0.000 0.339 95 I C 0.968 176.988 176.117 -0.163 0.000 1.310 95 I CA -0.144 61.033 61.300 -0.204 0.000 1.288 95 I CB 0.503 38.357 38.000 -0.244 0.000 1.427 95 I HN -0.284 nan 8.210 nan 0.000 0.494 96 E N 1.943 122.038 120.200 -0.175 0.000 2.340 96 E HA 0.148 4.498 4.350 0.000 0.000 0.198 96 E C 0.576 176.978 176.600 -0.330 0.000 0.961 96 E CA -0.241 56.086 56.400 -0.121 0.000 0.905 96 E CB 0.514 30.242 29.700 0.047 0.000 0.884 96 E HN 0.286 nan 8.360 nan 0.000 0.491 97 K N 1.680 121.564 120.400 -0.860 0.000 2.484 97 K HA -0.022 4.298 4.320 0.000 0.000 0.280 97 K C -1.033 175.261 176.600 -0.510 0.000 1.013 97 K CA 0.192 55.852 56.287 -1.045 0.000 1.029 97 K CB 0.318 31.888 32.500 -1.550 0.000 0.902 97 K HN -0.041 nan 8.250 nan 0.000 0.481 98 H N 2.928 121.668 119.070 -0.549 0.000 2.519 98 H HA 0.225 4.781 4.556 0.000 0.000 0.316 98 H C -0.948 174.156 175.328 -0.372 0.000 1.065 98 H CA -0.180 55.528 56.048 -0.568 0.000 1.264 98 H CB 0.396 29.578 29.762 -0.966 0.000 1.413 98 H HN 0.436 nan 8.280 nan 0.000 0.465 99 Y N 2.849 123.051 120.300 -0.162 0.000 2.496 99 Y HA 0.334 4.884 4.550 0.000 0.000 0.325 99 Y C -1.797 174.063 175.900 -0.066 0.000 1.271 99 Y CA -2.500 55.552 58.100 -0.080 0.000 1.368 99 Y CB 0.241 38.636 38.460 -0.109 0.000 1.415 99 Y HN 0.551 nan 8.280 nan 0.000 0.527 100 P HA 0.155 nan 4.420 nan 0.000 0.268 100 P C 0.301 177.624 177.300 0.039 0.000 1.205 100 P CA 1.535 64.687 63.100 0.087 0.000 0.771 100 P CB 0.581 32.330 31.700 0.082 0.000 0.858 101 G N 1.486 110.294 108.800 0.013 0.000 2.194 101 G HA2 -0.166 3.795 3.960 0.000 0.000 0.236 101 G HA3 -0.166 3.795 3.960 0.000 0.000 0.236 101 G C -0.304 174.568 174.900 -0.046 0.000 0.987 101 G CA -0.374 44.720 45.100 -0.010 0.000 0.635 101 G HN 0.517 nan 8.290 nan 0.000 0.520 102 D N 1.653 121.981 120.400 -0.120 0.000 2.373 102 D HA 0.526 5.166 4.640 0.000 0.000 0.227 102 D C 0.782 176.839 176.300 -0.405 0.000 1.091 102 D CA 0.506 54.306 54.000 -0.334 0.000 0.840 102 D CB 1.381 41.778 40.800 -0.671 0.000 1.060 102 D HN 0.492 nan 8.370 nan 0.000 0.502 103 S N 1.278 116.816 115.700 -0.270 0.000 2.564 103 S HA 0.114 4.584 4.470 0.000 0.000 0.278 103 S C 0.644 175.104 174.600 -0.235 0.000 1.333 103 S CA -0.545 57.570 58.200 -0.141 0.000 1.048 103 S CB 1.022 64.228 63.200 0.010 0.000 0.900 103 S HN 0.561 nan 8.310 nan 0.000 0.505 104 W N 1.061 122.373 121.300 0.021 0.000 2.996 104 W HA 0.162 4.822 4.660 0.000 0.000 0.270 104 W C 2.228 178.759 176.519 0.020 0.000 1.280 104 W CA 0.250 57.582 57.345 -0.022 0.000 1.549 104 W CB 0.074 29.473 29.460 -0.102 0.000 1.079 104 W HN 0.913 nan 8.180 nan 0.000 0.629 105 S N -1.865 113.966 115.700 0.218 0.000 2.523 105 S HA 0.083 4.553 4.470 0.000 0.000 0.217 105 S C 0.049 174.721 174.600 0.120 0.000 0.996 105 S CA -0.310 57.983 58.200 0.154 0.000 0.921 105 S CB -0.109 63.164 63.200 0.122 0.000 0.829 105 S HN -0.181 nan 8.310 nan 0.000 0.495 106 D N 3.878 124.351 120.400 0.121 0.000 2.455 106 D HA 0.281 4.921 4.640 0.000 0.000 0.241 106 D C 0.749 177.113 176.300 0.107 0.000 1.138 106 D CA 0.657 54.720 54.000 0.105 0.000 0.877 106 D CB 1.219 42.090 40.800 0.118 0.000 1.187 106 D HN 0.496 nan 8.370 nan 0.000 0.451 107 T N -0.822 113.777 114.554 0.076 0.000 2.862 107 T HA 0.704 5.054 4.350 0.000 0.000 0.276 107 T C 0.670 175.403 174.700 0.055 0.000 0.974 107 T CA -0.139 62.002 62.100 0.068 0.000 0.966 107 T CB 1.393 70.291 68.868 0.050 0.000 1.072 107 T HN 0.640 nan 8.240 nan 0.000 0.538 108 G N 0.720 109.549 108.800 0.048 0.000 2.592 108 G HA2 -0.042 3.918 3.960 0.000 0.000 0.684 108 G HA3 -0.042 3.918 3.960 0.000 0.000 0.684 108 G C -0.803 174.124 174.900 0.044 0.000 1.291 108 G CA -0.523 44.596 45.100 0.031 0.000 0.891 108 G HN 1.050 nan 8.290 nan 0.000 0.544 109 N N 1.277 119.996 118.700 0.032 0.000 2.645 109 N HA 0.367 5.107 4.740 0.000 0.000 0.233 109 N C -0.375 175.197 175.510 0.104 0.000 1.058 109 N CA -0.475 52.615 53.050 0.068 0.000 0.942 109 N CB -0.044 38.451 38.487 0.014 0.000 1.210 109 N HN 0.549 nan 8.380 nan 0.000 0.512 110 N N 1.227 119.936 118.700 0.015 0.000 2.370 110 N HA 0.289 5.029 4.740 0.000 0.000 0.303 110 N C -1.175 173.977 175.510 -0.597 0.000 1.103 110 N CA -0.507 52.380 53.050 -0.271 0.000 0.848 110 N CB 2.378 40.618 38.487 -0.411 0.000 1.235 110 N HN 0.166 nan 8.380 nan 0.000 0.496 111 V N 2.411 121.751 119.914 -0.956 0.000 2.427 111 V HA 0.466 4.586 4.120 0.000 0.000 0.286 111 V C -1.073 174.343 176.094 -1.130 0.000 1.034 111 V CA 0.010 61.627 62.300 -1.139 0.000 0.893 111 V CB 0.327 31.286 31.823 -1.441 0.000 0.982 111 V HN 0.589 nan 8.190 nan 0.000 0.452 112 Y N 4.252 124.261 120.300 -0.486 0.000 3.171 112 Y HA 0.808 5.358 4.550 0.000 0.000 0.271 112 Y C 1.351 177.030 175.900 -0.368 0.000 1.865 112 Y CA 0.293 58.117 58.100 -0.459 0.000 0.855 112 Y CB -0.319 37.747 38.460 -0.657 0.000 1.298 112 Y HN 0.945 nan 8.280 nan 0.000 0.635 113 G N 0.204 108.928 108.800 -0.127 0.000 2.633 113 G HA2 -0.291 3.670 3.960 0.000 0.000 0.263 113 G HA3 -0.291 3.670 3.960 0.000 0.000 0.263 113 G C 0.894 175.779 174.900 -0.025 0.000 1.310 113 G CA -0.048 44.960 45.100 -0.153 0.000 0.914 113 G HN 0.803 nan 8.290 nan 0.000 0.569 114 C N -0.027 119.245 119.300 -0.046 0.000 2.422 114 C HA -0.007 4.453 4.460 0.000 0.000 0.279 114 C C 3.007 177.789 174.990 -0.347 0.000 1.305 114 C CA 1.079 60.015 59.018 -0.136 0.000 1.757 114 C CB -1.399 26.358 27.740 0.028 0.000 1.962 114 C HN 0.515 nan 8.230 nan 0.000 0.499 115 I N 1.658 121.999 120.570 -0.380 0.000 2.179 115 I HA -0.195 3.975 4.170 0.000 0.000 0.242 115 I C 2.553 178.416 176.117 -0.423 0.000 1.088 115 I CA 1.715 62.718 61.300 -0.496 0.000 1.357 115 I CB -1.344 36.348 38.000 -0.513 0.000 1.051 115 I HN 0.454 nan 8.210 nan 0.000 0.409 116 K N 0.593 120.768 120.400 -0.375 0.000 2.057 116 K HA -0.215 4.105 4.320 0.000 0.000 0.207 116 K C 2.107 178.561 176.600 -0.244 0.000 1.049 116 K CA 1.321 57.420 56.287 -0.313 0.000 0.931 116 K CB 0.071 32.391 32.500 -0.300 0.000 0.714 116 K HN 0.235 nan 8.250 nan 0.000 0.440 117 Q N 0.671 120.287 119.800 -0.308 0.000 2.124 117 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 117 Q C 2.263 178.071 176.000 -0.321 0.000 0.977 117 Q CA 1.235 56.822 55.803 -0.360 0.000 0.850 117 Q CB -0.231 28.183 28.738 -0.540 0.000 0.901 117 Q HN 0.398 nan 8.270 nan 0.000 0.429 118 L N -0.723 120.294 121.223 -0.343 0.000 2.056 118 L HA -0.187 4.153 4.340 0.000 0.000 0.207 118 L C 2.380 179.119 176.870 -0.219 0.000 1.078 118 L CA 1.178 55.834 54.840 -0.307 0.000 0.749 118 L CB -0.553 41.293 42.059 -0.354 0.000 0.901 118 L HN 0.151 nan 8.230 nan 0.000 0.433 119 Y N 0.598 120.705 120.300 -0.322 0.000 2.181 119 Y HA -0.239 4.311 4.550 0.000 0.000 0.288 119 Y C 2.320 178.105 175.900 -0.192 0.000 1.146 119 Y CA 1.471 59.413 58.100 -0.263 0.000 1.164 119 Y CB -0.145 38.132 38.460 -0.305 0.000 0.982 119 Y HN -0.004 nan 8.280 nan 0.000 0.515 120 L N -0.475 120.669 121.223 -0.132 0.000 2.079 120 L HA -0.264 4.076 4.340 0.000 0.000 0.210 120 L C 2.361 179.098 176.870 -0.221 0.000 1.081 120 L CA 1.242 55.977 54.840 -0.174 0.000 0.752 120 L CB -0.616 41.364 42.059 -0.131 0.000 0.896 120 L HN 0.308 nan 8.230 nan 0.000 0.433 121 L N -0.504 120.588 121.223 -0.219 0.000 2.141 121 L HA -0.197 4.143 4.340 0.000 0.000 0.209 121 L C 2.490 179.249 176.870 -0.186 0.000 1.094 121 L CA 1.146 55.874 54.840 -0.187 0.000 0.763 121 L CB -0.433 41.516 42.059 -0.184 0.000 0.908 121 L HN 0.210 nan 8.230 nan 0.000 0.437 122 K N 0.269 120.522 120.400 -0.245 0.000 2.209 122 K HA -0.155 4.165 4.320 0.000 0.000 0.204 122 K C 1.949 178.406 176.600 -0.238 0.000 1.048 122 K CA 1.079 57.225 56.287 -0.235 0.000 0.940 122 K CB 0.014 32.340 32.500 -0.290 0.000 0.729 122 K HN 0.312 nan 8.250 nan 0.000 0.451 123 K N 0.192 120.421 120.400 -0.285 0.000 2.305 123 K HA -0.025 4.295 4.320 0.000 0.000 0.199 123 K C 1.989 178.510 176.600 -0.131 0.000 1.047 123 K CA 0.565 56.728 56.287 -0.207 0.000 0.976 123 K CB 0.248 32.622 32.500 -0.209 0.000 0.765 123 K HN 0.062 nan 8.250 nan 0.000 0.474 124 Q N 0.435 120.159 119.800 -0.126 0.000 2.187 124 Q HA -0.021 4.319 4.340 0.000 0.000 0.199 124 Q C 0.330 176.290 176.000 -0.066 0.000 0.957 124 Q CA 0.874 56.625 55.803 -0.087 0.000 0.857 124 Q CB -0.013 28.673 28.738 -0.087 0.000 0.929 124 Q HN 0.112 nan 8.270 nan 0.000 0.453 125 N N 0.452 119.110 118.700 -0.070 0.000 2.576 125 N HA 0.108 4.848 4.740 0.000 0.000 0.269 125 N C 0.101 175.582 175.510 -0.049 0.000 1.058 125 N CA -0.164 52.861 53.050 -0.041 0.000 0.860 125 N CB 0.732 39.207 38.487 -0.021 0.000 1.249 125 N HN -0.220 nan 8.380 nan 0.000 0.525 126 R N 1.709 122.185 120.500 -0.040 0.000 2.293 126 R HA -0.016 4.324 4.340 0.000 0.000 0.219 126 R C 0.604 176.888 176.300 -0.026 0.000 1.091 126 R CA 0.529 56.605 56.100 -0.039 0.000 1.004 126 R CB -0.572 29.710 30.300 -0.031 0.000 0.865 126 R HN 0.543 nan 8.270 nan 0.000 0.469 127 N N 0.293 118.985 118.700 -0.013 0.000 2.336 127 N HA -0.025 4.715 4.740 0.000 0.000 0.189 127 N C -0.575 174.901 175.510 -0.058 0.000 1.113 127 N CA -0.028 53.016 53.050 -0.012 0.000 0.858 127 N CB 0.203 38.714 38.487 0.041 0.000 0.970 127 N HN -0.022 nan 8.380 nan 0.000 0.471 128 L N 1.087 122.275 121.223 -0.058 0.000 2.260 128 L HA 0.417 4.757 4.340 0.000 0.000 0.289 128 L C -0.771 176.052 176.870 -0.079 0.000 1.057 128 L CA -0.375 54.416 54.840 -0.082 0.000 0.811 128 L CB 0.515 42.540 42.059 -0.056 0.000 1.184 128 L HN -0.166 nan 8.230 nan 0.000 0.429 129 K N 3.368 123.691 120.400 -0.128 0.000 2.138 129 K HA 0.666 4.986 4.320 0.000 0.000 0.263 129 K C -1.188 175.457 176.600 0.074 0.000 0.965 129 K CA -0.392 55.888 56.287 -0.012 0.000 0.868 129 K CB 2.002 34.495 32.500 -0.012 0.000 1.083 129 K HN 0.379 nan 8.250 nan 0.000 0.443 130 V N 4.604 124.605 119.914 0.146 0.000 2.407 130 V HA 0.408 4.528 4.120 0.000 0.000 0.291 130 V C -0.916 175.342 176.094 0.274 0.000 1.018 130 V CA -0.911 61.501 62.300 0.186 0.000 0.842 130 V CB 1.026 32.943 31.823 0.156 0.000 0.996 130 V HN 0.478 nan 8.190 nan 0.000 0.426 131 L N 4.844 126.158 121.223 0.151 0.000 2.330 131 L HA 0.612 4.952 4.340 0.000 0.000 0.271 131 L C -0.419 176.273 176.870 -0.297 0.000 1.013 131 L CA -0.556 54.278 54.840 -0.011 0.000 0.816 131 L CB 1.658 43.728 42.059 0.019 0.000 1.287 131 L HN 0.551 nan 8.230 nan 0.000 0.435 132 L N 1.119 121.944 121.223 -0.663 0.000 2.276 132 L HA 0.530 4.870 4.340 0.000 0.000 0.286 132 L C 0.080 176.846 176.870 -0.174 0.000 1.061 132 L CA 0.466 54.883 54.840 -0.704 0.000 0.807 132 L CB 1.264 42.703 42.059 -1.033 0.000 1.177 132 L HN 0.584 nan 8.230 nan 0.000 0.429 133 S N 5.878 121.597 115.700 0.032 0.000 2.438 133 S HA 0.628 5.098 4.470 0.000 0.000 0.293 133 S C -0.346 174.482 174.600 0.380 0.000 1.141 133 S CA -0.616 57.747 58.200 0.272 0.000 1.080 133 S CB 0.064 63.550 63.200 0.477 0.000 0.978 133 S HN 0.547 nan 8.310 nan 0.000 0.479 134 I N 5.093 125.880 120.570 0.361 0.000 2.354 134 I HA 0.637 4.807 4.170 0.000 0.000 0.292 134 I C 0.992 177.361 176.117 0.422 0.000 0.989 134 I CA -0.055 61.433 61.300 0.314 0.000 1.188 134 I CB 1.190 39.347 38.000 0.262 0.000 1.342 134 I HN 0.953 nan 8.210 nan 0.000 0.457 135 G N 4.153 113.063 108.800 0.183 0.000 2.541 135 G HA2 0.341 4.301 3.960 0.000 0.000 0.208 135 G HA3 0.341 4.301 3.960 0.000 0.000 0.208 135 G C 0.007 174.464 174.900 -0.738 0.000 1.191 135 G CA 0.035 45.146 45.100 0.019 0.000 1.217 135 G HN 1.542 nan 8.290 nan 0.000 0.566 136 G N -1.888 106.342 108.800 -0.950 0.000 2.661 136 G HA2 0.231 4.191 3.960 0.000 0.000 0.685 136 G HA3 0.231 4.191 3.960 0.000 0.000 0.685 136 G C 0.489 174.857 174.900 -0.886 0.000 1.298 136 G CA 0.783 44.888 45.100 -1.659 0.000 0.855 136 G HN 2.326 nan 8.290 nan 0.000 0.560 137 W N -1.039 119.957 121.300 -0.507 0.000 2.363 137 W HA 0.098 4.758 4.660 0.000 0.000 0.296 137 W C 2.114 178.443 176.519 -0.318 0.000 1.212 137 W CA 2.536 59.672 57.345 -0.349 0.000 1.260 137 W CB -1.110 28.184 29.460 -0.276 0.000 1.131 137 W HN 0.624 nan 8.180 nan 0.000 0.530 138 T N 0.478 114.470 114.554 -0.938 0.000 2.812 138 T HA -0.206 4.144 4.350 0.000 0.000 0.264 138 T C 1.283 175.738 174.700 -0.408 0.000 1.042 138 T CA 1.621 63.355 62.100 -0.610 0.000 1.140 138 T CB -0.538 67.791 68.868 -0.898 0.000 0.870 138 T HN 0.140 nan 8.240 nan 0.000 0.445 139 Y N 1.109 121.142 120.300 -0.446 0.000 2.511 139 Y HA 0.339 4.889 4.550 0.000 0.000 0.279 139 Y C 2.633 178.281 175.900 -0.420 0.000 1.157 139 Y CA -1.031 56.823 58.100 -0.410 0.000 1.300 139 Y CB -0.823 37.350 38.460 -0.477 0.000 1.052 139 Y HN 0.101 nan 8.280 nan 0.000 0.529 140 S N 0.781 116.372 115.700 -0.182 0.000 2.419 140 S HA -0.116 4.354 4.470 0.000 0.000 0.235 140 S C -0.603 173.933 174.600 -0.106 0.000 1.019 140 S CA 1.161 59.326 58.200 -0.057 0.000 0.982 140 S CB -0.952 62.278 63.200 0.049 0.000 0.789 140 S HN 0.353 nan 8.310 nan 0.000 0.490 141 P HA -0.000 nan 4.420 nan 0.000 0.225 141 P C 0.826 178.037 177.300 -0.148 0.000 1.148 141 P CA 0.789 63.847 63.100 -0.069 0.000 0.779 141 P CB -0.082 31.595 31.700 -0.038 0.000 0.780 142 N N -1.759 116.784 118.700 -0.262 0.000 2.494 142 N HA -0.000 4.740 4.740 0.000 0.000 0.182 142 N C 1.270 176.525 175.510 -0.426 0.000 1.076 142 N CA 0.664 53.524 53.050 -0.316 0.000 0.908 142 N CB -0.523 37.756 38.487 -0.345 0.000 0.967 142 N HN 0.177 nan 8.380 nan 0.000 0.449 143 F N 1.826 121.422 119.950 -0.589 0.000 2.084 143 F HA -0.043 4.484 4.527 0.000 0.000 0.296 143 F C 2.462 177.739 175.800 -0.871 0.000 1.111 143 F CA 0.900 58.287 58.000 -1.020 0.000 1.224 143 F CB -0.832 36.791 39.000 -2.293 0.000 0.991 143 F HN -0.009 nan 8.300 nan 0.000 0.471 144 A N 0.731 123.314 122.820 -0.396 0.000 1.873 144 A HA -0.185 4.135 4.320 0.000 0.000 0.218 144 A C -0.038 177.530 177.584 -0.027 0.000 1.193 144 A CA 2.138 54.155 52.037 -0.033 0.000 0.629 144 A CB -2.210 16.873 19.000 0.140 0.000 0.826 144 A HN 0.277 nan 8.150 nan 0.000 0.447 145 P HA -0.060 nan 4.420 nan 0.000 0.216 145 P C 1.643 178.923 177.300 -0.034 0.000 1.153 145 P CA 1.787 64.870 63.100 -0.029 0.000 0.844 145 P CB -0.203 31.477 31.700 -0.035 0.000 0.787 146 A N 0.994 123.771 122.820 -0.071 0.000 1.908 146 A HA -0.085 4.235 4.320 0.000 0.000 0.218 146 A C 2.416 179.995 177.584 -0.009 0.000 1.181 146 A CA 2.323 54.343 52.037 -0.028 0.000 0.627 146 A CB -1.560 17.431 19.000 -0.016 0.000 0.818 146 A HN 0.248 nan 8.150 nan 0.000 0.445 147 A N 0.011 122.802 122.820 -0.049 0.000 2.208 147 A HA 0.171 4.491 4.320 0.000 0.000 0.209 147 A C 2.172 179.789 177.584 0.055 0.000 1.161 147 A CA 1.354 53.388 52.037 -0.004 0.000 0.782 147 A CB -0.719 18.296 19.000 0.026 0.000 0.816 147 A HN 0.924 nan 8.150 nan 0.000 0.477 148 S N -0.231 115.498 115.700 0.049 0.000 2.474 148 S HA -0.013 4.457 4.470 0.000 0.000 0.235 148 S C 0.976 175.607 174.600 0.051 0.000 0.997 148 S CA 1.040 59.276 58.200 0.061 0.000 0.949 148 S CB -0.816 62.414 63.200 0.050 0.000 0.766 148 S HN 0.804 nan 8.310 nan 0.000 0.517 149 T N -2.102 112.478 114.554 0.043 0.000 2.907 149 T HA 0.491 4.841 4.350 0.000 0.000 0.292 149 T C 0.179 174.906 174.700 0.044 0.000 1.043 149 T CA -0.381 61.743 62.100 0.041 0.000 1.003 149 T CB 1.791 70.679 68.868 0.033 0.000 1.084 149 T HN -0.044 nan 8.240 nan 0.000 0.483 150 D N 1.497 121.923 120.400 0.043 0.000 2.123 150 D HA -0.078 4.562 4.640 0.000 0.000 0.196 150 D C 2.231 178.560 176.300 0.049 0.000 0.992 150 D CA 1.953 55.981 54.000 0.046 0.000 0.833 150 D CB -0.343 40.482 40.800 0.041 0.000 0.954 150 D HN 0.743 nan 8.370 nan 0.000 0.455 151 A N -0.112 122.733 122.820 0.043 0.000 1.933 151 A HA 0.047 4.367 4.320 0.000 0.000 0.218 151 A C 2.355 179.972 177.584 0.056 0.000 1.175 151 A CA 1.894 53.957 52.037 0.044 0.000 0.628 151 A CB -1.244 17.775 19.000 0.032 0.000 0.814 151 A HN 0.369 nan 8.150 nan 0.000 0.444 152 G N -0.513 108.320 108.800 0.055 0.000 2.404 152 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 152 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 152 G C 1.770 176.736 174.900 0.109 0.000 1.174 152 G CA 0.817 45.960 45.100 0.071 0.000 0.780 152 G HN 0.557 nan 8.290 nan 0.000 0.537 153 R N 0.323 120.870 120.500 0.079 0.000 2.092 153 R HA 0.014 4.354 4.340 0.000 0.000 0.231 153 R C 2.598 178.975 176.300 0.129 0.000 1.119 153 R CA 1.256 57.400 56.100 0.072 0.000 0.970 153 R CB -0.206 30.119 30.300 0.041 0.000 0.864 153 R HN 0.290 nan 8.270 nan 0.000 0.440 154 K N 0.138 120.602 120.400 0.105 0.000 2.097 154 K HA -0.100 4.220 4.320 0.000 0.000 0.205 154 K C 1.789 178.462 176.600 0.122 0.000 1.050 154 K CA 1.199 57.549 56.287 0.106 0.000 0.938 154 K CB -0.113 32.432 32.500 0.074 0.000 0.718 154 K HN 0.027 nan 8.250 nan 0.000 0.442 155 N N 0.575 119.346 118.700 0.119 0.000 2.270 155 N HA -0.126 4.614 4.740 0.000 0.000 0.181 155 N C 1.440 177.034 175.510 0.141 0.000 1.016 155 N CA 0.663 53.772 53.050 0.099 0.000 0.870 155 N CB -0.092 38.436 38.487 0.068 0.000 0.979 155 N HN 0.062 nan 8.380 nan 0.000 0.431 156 F N 1.136 121.102 119.950 0.027 0.000 2.069 156 F HA -0.072 4.455 4.527 0.000 0.000 0.298 156 F C 2.141 177.966 175.800 0.041 0.000 1.113 156 F CA 1.695 59.715 58.000 0.035 0.000 1.214 156 F CB -0.766 38.267 39.000 0.054 0.000 0.978 156 F HN 0.095 nan 8.300 nan 0.000 0.474 157 A N 0.120 123.188 122.820 0.415 0.000 1.877 157 A HA -0.242 4.078 4.320 0.000 0.000 0.216 157 A C 2.332 179.984 177.584 0.114 0.000 1.186 157 A CA 1.949 54.146 52.037 0.267 0.000 0.620 157 A CB -0.919 18.206 19.000 0.208 0.000 0.822 157 A HN 0.484 nan 8.150 nan 0.000 0.443 158 K N -0.493 119.961 120.400 0.090 0.000 2.026 158 K HA -0.168 4.152 4.320 0.000 0.000 0.208 158 K C 2.199 178.797 176.600 -0.004 0.000 1.048 158 K CA 2.120 58.432 56.287 0.042 0.000 0.929 158 K CB -0.364 32.162 32.500 0.043 0.000 0.713 158 K HN 0.643 nan 8.250 nan 0.000 0.439 159 T N -1.538 113.003 114.554 -0.021 0.000 2.821 159 T HA 0.014 4.364 4.350 0.000 0.000 0.267 159 T C 2.032 176.675 174.700 -0.094 0.000 1.046 159 T CA 0.914 62.979 62.100 -0.059 0.000 1.139 159 T CB -0.297 68.530 68.868 -0.068 0.000 0.871 159 T HN 0.247 nan 8.240 nan 0.000 0.454 160 A N 1.131 123.868 122.820 -0.138 0.000 1.898 160 A HA 0.115 4.435 4.320 0.000 0.000 0.216 160 A C 2.581 180.106 177.584 -0.098 0.000 1.181 160 A CA 1.399 53.345 52.037 -0.152 0.000 0.620 160 A CB -1.001 17.882 19.000 -0.195 0.000 0.819 160 A HN 0.409 nan 8.150 nan 0.000 0.442 161 V N 0.202 120.063 119.914 -0.088 0.000 2.626 161 V HA -0.190 3.930 4.120 0.000 0.000 0.252 161 V C 2.511 178.468 176.094 -0.228 0.000 1.067 161 V CA 2.263 64.465 62.300 -0.163 0.000 1.081 161 V CB -0.536 31.220 31.823 -0.111 0.000 0.686 161 V HN 0.648 nan 8.190 nan 0.000 0.468 162 K N 0.736 121.054 120.400 -0.136 0.000 2.057 162 K HA -0.092 4.228 4.320 0.000 0.000 0.206 162 K C 1.895 178.431 176.600 -0.107 0.000 1.050 162 K CA 1.590 57.803 56.287 -0.123 0.000 0.935 162 K CB -0.502 31.955 32.500 -0.072 0.000 0.715 162 K HN 0.391 nan 8.250 nan 0.000 0.439 163 L N 0.443 121.632 121.223 -0.056 0.000 2.017 163 L HA -0.162 4.178 4.340 0.000 0.000 0.208 163 L C 2.480 179.375 176.870 0.042 0.000 1.073 163 L CA 1.332 56.189 54.840 0.028 0.000 0.745 163 L CB -0.533 41.579 42.059 0.088 0.000 0.894 163 L HN 0.266 nan 8.230 nan 0.000 0.432 164 L N 0.080 121.311 121.223 0.012 0.000 2.042 164 L HA -0.284 4.056 4.340 0.000 0.000 0.210 164 L C 2.836 179.586 176.870 -0.201 0.000 1.076 164 L CA 1.798 56.633 54.840 -0.009 0.000 0.749 164 L CB -0.316 41.640 42.059 -0.173 0.000 0.893 164 L HN 0.420 nan 8.230 nan 0.000 0.432 165 Q N -1.596 118.008 119.800 -0.325 0.000 2.230 165 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 165 Q C 1.230 177.202 176.000 -0.047 0.000 0.963 165 Q CA 1.600 57.268 55.803 -0.225 0.000 0.866 165 Q CB -0.203 28.299 28.738 -0.393 0.000 0.931 165 Q HN 0.478 nan 8.270 nan 0.000 0.452 166 D N 1.011 121.332 120.400 -0.132 0.000 2.201 166 D HA 0.059 4.699 4.640 0.000 0.000 0.209 166 D C 1.808 178.017 176.300 -0.152 0.000 0.961 166 D CA 0.779 54.709 54.000 -0.118 0.000 0.861 166 D CB 0.185 40.916 40.800 -0.114 0.000 0.997 166 D HN 0.264 nan 8.370 nan 0.000 0.486 167 L N -0.403 120.629 121.223 -0.320 0.000 2.591 167 L HA 0.262 4.602 4.340 0.000 0.000 0.228 167 L C 1.090 177.346 176.870 -1.024 0.000 1.133 167 L CA 0.279 54.744 54.840 -0.625 0.000 0.880 167 L CB 0.044 41.689 42.059 -0.691 0.000 1.033 167 L HN 0.071 nan 8.230 nan 0.000 0.450 168 G N 0.143 108.247 108.800 -1.159 0.000 2.212 168 G HA2 -0.272 3.688 3.960 0.000 0.000 0.255 168 G HA3 -0.272 3.688 3.960 0.000 0.000 0.255 168 G C -0.083 174.294 174.900 -0.872 0.000 1.062 168 G CA -0.423 43.675 45.100 -1.669 0.000 0.815 168 G HN 0.100 nan 8.290 nan 0.000 0.497 169 F N 0.054 119.811 119.950 -0.322 0.000 2.370 169 F HA 0.452 4.979 4.527 0.000 0.000 0.319 169 F C 1.362 177.250 175.800 0.147 0.000 1.129 169 F CA -0.881 57.077 58.000 -0.070 0.000 1.109 169 F CB 0.733 39.682 39.000 -0.085 0.000 1.262 169 F HN 0.018 nan 8.300 nan 0.000 0.534 170 D N 0.269 120.929 120.400 0.434 0.000 2.369 170 D HA 0.296 4.936 4.640 0.000 0.000 0.211 170 D C 0.779 177.352 176.300 0.455 0.000 1.077 170 D CA 0.501 54.813 54.000 0.520 0.000 0.842 170 D CB 0.826 41.850 40.800 0.372 0.000 0.947 170 D HN 0.677 nan 8.370 nan 0.000 0.509 171 G N 0.168 109.121 108.800 0.255 0.000 2.323 171 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 171 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 171 G C -2.054 172.855 174.900 0.014 0.000 1.278 171 G CA -0.840 44.343 45.100 0.138 0.000 0.860 171 G HN 0.033 nan 8.290 nan 0.000 0.504 172 L N 0.087 121.304 121.223 -0.009 0.000 2.422 172 L HA 0.651 4.991 4.340 0.000 0.000 0.264 172 L C -1.490 175.372 176.870 -0.013 0.000 0.984 172 L CA -0.836 53.987 54.840 -0.029 0.000 0.819 172 L CB 2.569 44.641 42.059 0.022 0.000 1.330 172 L HN 0.677 nan 8.230 nan 0.000 0.410 173 D N 2.015 122.432 120.400 0.029 0.000 2.505 173 D HA 0.590 5.230 4.640 0.000 0.000 0.249 173 D C -1.138 175.285 176.300 0.205 0.000 1.082 173 D CA -0.226 53.816 54.000 0.071 0.000 0.839 173 D CB 1.635 42.494 40.800 0.099 0.000 1.317 173 D HN 0.327 nan 8.370 nan 0.000 0.497 174 I N 2.810 123.510 120.570 0.218 0.000 2.362 174 I HA 0.263 4.433 4.170 0.000 0.000 0.289 174 I C -0.629 175.647 176.117 0.265 0.000 0.994 174 I CA -0.706 60.776 61.300 0.304 0.000 1.158 174 I CB 1.738 39.940 38.000 0.337 0.000 1.315 174 I HN 0.350 nan 8.210 nan 0.000 0.451 175 D N 7.204 127.768 120.400 0.273 0.000 2.460 175 D HA 0.104 4.744 4.640 0.000 0.000 0.268 175 D C -1.231 175.108 176.300 0.064 0.000 1.153 175 D CA -0.327 53.792 54.000 0.198 0.000 0.929 175 D CB 0.524 41.487 40.800 0.272 0.000 1.015 175 D HN 0.319 nan 8.370 nan 0.000 0.502 176 W N 3.887 124.925 121.300 -0.435 0.000 2.308 176 W HA 0.386 5.046 4.660 0.000 0.000 0.311 176 W C -0.867 175.389 176.519 -0.438 0.000 1.088 176 W CA -0.981 55.921 57.345 -0.737 0.000 1.309 176 W CB 0.367 28.885 29.460 -1.569 0.000 1.229 176 W HN 0.259 nan 8.180 nan 0.000 0.427 177 E N 6.551 126.725 120.200 -0.043 0.000 2.256 177 E HA 0.270 4.620 4.350 0.000 0.000 0.243 177 E C -1.473 174.933 176.600 -0.322 0.000 0.925 177 E CA -0.380 55.529 56.400 -0.818 0.000 0.748 177 E CB 1.059 30.135 29.700 -1.040 0.000 1.206 177 E HN 0.259 nan 8.360 nan 0.000 0.428 178 Y N 0.317 120.747 120.300 0.216 0.000 2.597 178 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 178 Y C -2.487 173.310 175.900 -0.171 0.000 1.097 178 Y CA -2.921 55.176 58.100 -0.005 0.000 1.037 178 Y CB 1.151 39.588 38.460 -0.038 0.000 1.305 178 Y HN 0.297 nan 8.280 nan 0.000 0.463 179 P HA 0.085 nan 4.420 nan 0.000 0.263 179 P C -0.229 177.004 177.300 -0.112 0.000 1.195 179 P CA 0.446 63.226 63.100 -0.534 0.000 0.762 179 P CB 0.582 31.849 31.700 -0.722 0.000 0.799 180 E N 1.758 121.964 120.200 0.011 0.000 2.476 180 E HA 0.041 4.391 4.350 0.000 0.000 0.199 180 E C 0.279 176.887 176.600 0.014 0.000 1.021 180 E CA 0.114 56.537 56.400 0.039 0.000 0.907 180 E CB 0.042 29.797 29.700 0.092 0.000 0.974 180 E HN 0.555 nan 8.360 nan 0.000 0.489 181 N N -1.202 117.493 118.700 -0.007 0.000 3.020 181 N HA -0.001 4.739 4.740 0.000 0.000 0.248 181 N C -0.235 175.259 175.510 -0.026 0.000 1.480 181 N CA -0.612 52.438 53.050 -0.001 0.000 0.874 181 N CB 0.524 39.028 38.487 0.028 0.000 1.433 181 N HN -0.244 nan 8.380 nan 0.000 0.530 182 D N -0.994 119.411 120.400 0.009 0.000 2.149 182 D HA -0.197 4.443 4.640 0.000 0.000 0.198 182 D C 1.461 177.767 176.300 0.010 0.000 0.990 182 D CA 1.645 55.663 54.000 0.030 0.000 0.839 182 D CB 0.247 41.111 40.800 0.106 0.000 0.948 182 D HN 0.567 nan 8.370 nan 0.000 0.460 183 Q N 0.278 120.098 119.800 0.033 0.000 2.050 183 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 183 Q C 2.097 178.121 176.000 0.040 0.000 0.980 183 Q CA 1.685 57.518 55.803 0.049 0.000 0.840 183 Q CB -0.224 28.551 28.738 0.062 0.000 0.898 183 Q HN 0.435 nan 8.270 nan 0.000 0.424 184 Q N -0.778 119.041 119.800 0.032 0.000 2.084 184 Q HA -0.124 4.217 4.340 0.000 0.000 0.202 184 Q C 2.061 177.982 176.000 -0.131 0.000 0.978 184 Q CA 1.334 57.165 55.803 0.047 0.000 0.844 184 Q CB -0.301 28.481 28.738 0.073 0.000 0.898 184 Q HN 0.506 nan 8.270 nan 0.000 0.426 185 A N 1.340 124.012 122.820 -0.246 0.000 1.908 185 A HA -0.255 4.065 4.320 0.000 0.000 0.218 185 A C 1.677 179.051 177.584 -0.351 0.000 1.181 185 A CA 1.873 53.656 52.037 -0.423 0.000 0.627 185 A CB -0.763 17.785 19.000 -0.754 0.000 0.818 185 A HN 0.413 nan 8.150 nan 0.000 0.445 186 N N -0.343 118.232 118.700 -0.207 0.000 2.084 186 N HA -0.142 4.598 4.740 0.000 0.000 0.190 186 N C 1.105 176.655 175.510 0.067 0.000 1.030 186 N CA 1.252 54.315 53.050 0.022 0.000 0.849 186 N CB -0.167 38.386 38.487 0.111 0.000 1.012 186 N HN 0.385 nan 8.380 nan 0.000 0.423 187 D N 0.243 120.699 120.400 0.093 0.000 2.144 187 D HA -0.140 4.500 4.640 0.000 0.000 0.199 187 D C 1.583 178.028 176.300 0.242 0.000 0.984 187 D CA 0.576 54.671 54.000 0.158 0.000 0.834 187 D CB -0.263 40.657 40.800 0.201 0.000 0.955 187 D HN 0.170 nan 8.370 nan 0.000 0.465 188 F N 1.497 121.446 119.950 -0.002 0.000 2.134 188 F HA -0.156 4.371 4.527 0.000 0.000 0.299 188 F C 2.191 177.958 175.800 -0.056 0.000 1.097 188 F CA 0.525 58.506 58.000 -0.032 0.000 1.264 188 F CB -0.682 38.094 39.000 -0.373 0.000 1.001 188 F HN -0.200 nan 8.300 nan 0.000 0.479 189 V N 0.744 120.675 119.914 0.029 0.000 2.343 189 V HA -0.308 3.812 4.120 0.000 0.000 0.247 189 V C 2.639 178.740 176.094 0.012 0.000 1.051 189 V CA 1.782 64.052 62.300 -0.050 0.000 1.036 189 V CB -0.770 31.057 31.823 0.007 0.000 0.654 189 V HN 0.295 nan 8.190 nan 0.000 0.451 190 L N -0.860 120.401 121.223 0.062 0.000 2.083 190 L HA -0.174 4.166 4.340 0.000 0.000 0.209 190 L C 2.437 179.339 176.870 0.053 0.000 1.083 190 L CA 1.108 55.983 54.840 0.059 0.000 0.752 190 L CB -0.600 41.500 42.059 0.069 0.000 0.899 190 L HN 0.345 nan 8.230 nan 0.000 0.433 191 L N -0.000 121.267 121.223 0.073 0.000 2.017 191 L HA -0.184 4.156 4.340 0.000 0.000 0.208 191 L C 2.350 179.231 176.870 0.018 0.000 1.073 191 L CA 1.686 56.536 54.840 0.017 0.000 0.745 191 L CB -0.407 41.652 42.059 -0.001 0.000 0.894 191 L HN 0.076 nan 8.230 nan 0.000 0.432 192 L N -0.589 120.645 121.223 0.020 0.000 2.042 192 L HA -0.262 4.078 4.340 0.000 0.000 0.210 192 L C 2.614 179.485 176.870 0.001 0.000 1.076 192 L CA 1.605 56.429 54.840 -0.027 0.000 0.749 192 L CB -0.656 41.306 42.059 -0.162 0.000 0.893 192 L HN 0.274 nan 8.230 nan 0.000 0.432 193 K N -0.466 119.939 120.400 0.008 0.000 2.057 193 K HA -0.168 4.152 4.320 0.000 0.000 0.207 193 K C 2.089 178.720 176.600 0.051 0.000 1.049 193 K CA 1.087 57.390 56.287 0.028 0.000 0.931 193 K CB -0.119 32.400 32.500 0.030 0.000 0.714 193 K HN 0.215 nan 8.250 nan 0.000 0.440 194 E N 0.711 120.946 120.200 0.058 0.000 2.077 194 E HA -0.146 4.204 4.350 0.000 0.000 0.193 194 E C 2.207 178.868 176.600 0.103 0.000 0.989 194 E CA 0.956 57.403 56.400 0.079 0.000 0.800 194 E CB -0.335 29.415 29.700 0.084 0.000 0.746 194 E HN 0.065 nan 8.360 nan 0.000 0.452 195 V N 1.296 121.279 119.914 0.115 0.000 2.307 195 V HA -0.241 3.879 4.120 0.000 0.000 0.245 195 V C 2.524 178.683 176.094 0.109 0.000 1.045 195 V CA 1.844 64.230 62.300 0.144 0.000 1.024 195 V CB -0.506 31.424 31.823 0.178 0.000 0.651 195 V HN 0.120 nan 8.190 nan 0.000 0.449 196 R N 0.743 121.293 120.500 0.084 0.000 2.096 196 R HA -0.169 4.171 4.340 0.000 0.000 0.240 196 R C 2.286 178.647 176.300 0.102 0.000 1.139 196 R CA 2.563 58.713 56.100 0.084 0.000 0.952 196 R CB -1.280 29.059 30.300 0.063 0.000 0.854 196 R HN 0.526 nan 8.270 nan 0.000 0.436 197 T N 0.117 114.726 114.554 0.093 0.000 2.746 197 T HA -0.088 4.262 4.350 0.000 0.000 0.267 197 T C 1.760 176.526 174.700 0.110 0.000 1.039 197 T CA 1.505 63.661 62.100 0.094 0.000 1.142 197 T CB -0.486 68.429 68.868 0.078 0.000 0.866 197 T HN 0.448 nan 8.240 nan 0.000 0.444 198 A N 1.016 123.905 122.820 0.115 0.000 1.930 198 A HA 0.072 4.392 4.320 0.000 0.000 0.217 198 A C 2.294 179.976 177.584 0.164 0.000 1.175 198 A CA 1.033 53.146 52.037 0.126 0.000 0.627 198 A CB -0.776 18.291 19.000 0.112 0.000 0.815 198 A HN 0.461 nan 8.150 nan 0.000 0.443 199 L N -0.448 120.872 121.223 0.161 0.000 2.046 199 L HA -0.195 4.145 4.340 0.000 0.000 0.208 199 L C 2.047 179.101 176.870 0.305 0.000 1.077 199 L CA 1.450 56.425 54.840 0.225 0.000 0.747 199 L CB -0.596 41.579 42.059 0.192 0.000 0.896 199 L HN 0.301 nan 8.230 nan 0.000 0.432 200 D N -0.631 119.898 120.400 0.214 0.000 2.144 200 D HA -0.133 4.507 4.640 0.000 0.000 0.200 200 D C 2.409 178.802 176.300 0.156 0.000 0.978 200 D CA 1.224 55.334 54.000 0.184 0.000 0.833 200 D CB -0.030 40.854 40.800 0.139 0.000 0.961 200 D HN 0.133 nan 8.370 nan 0.000 0.470 201 S N -0.129 115.659 115.700 0.147 0.000 2.355 201 S HA -0.176 4.294 4.470 0.000 0.000 0.222 201 S C 1.854 176.524 174.600 0.118 0.000 1.031 201 S CA 0.645 58.914 58.200 0.114 0.000 0.993 201 S CB -0.399 62.866 63.200 0.109 0.000 0.859 201 S HN 0.356 nan 8.310 nan 0.000 0.453 202 Y N 2.084 122.439 120.300 0.091 0.000 2.165 202 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 202 Y C 2.714 178.699 175.900 0.143 0.000 1.155 202 Y CA 1.596 59.748 58.100 0.086 0.000 1.164 202 Y CB -0.796 37.693 38.460 0.048 0.000 0.978 202 Y HN 0.254 nan 8.280 nan 0.000 0.513 203 S N -0.047 115.714 115.700 0.101 0.000 2.368 203 S HA -0.153 4.317 4.470 0.000 0.000 0.224 203 S C 2.264 176.824 174.600 -0.067 0.000 1.029 203 S CA 1.164 59.409 58.200 0.075 0.000 0.988 203 S CB -0.845 62.497 63.200 0.237 0.000 0.838 203 S HN 0.645 nan 8.310 nan 0.000 0.462 204 A N 0.962 123.768 122.820 -0.023 0.000 1.933 204 A HA 0.216 4.536 4.320 0.000 0.000 0.218 204 A C 2.361 179.901 177.584 -0.075 0.000 1.175 204 A CA 1.817 53.834 52.037 -0.033 0.000 0.628 204 A CB -1.092 17.909 19.000 0.001 0.000 0.814 204 A HN 0.734 nan 8.150 nan 0.000 0.444 205 A N -0.460 122.292 122.820 -0.114 0.000 1.935 205 A HA 0.021 4.341 4.320 0.000 0.000 0.214 205 A C 1.442 178.911 177.584 -0.192 0.000 1.178 205 A CA 1.417 53.378 52.037 -0.126 0.000 0.640 205 A CB -0.230 18.714 19.000 -0.093 0.000 0.825 205 A HN 0.602 nan 8.150 nan 0.000 0.447 206 N N -1.788 116.690 118.700 -0.369 0.000 2.194 206 N HA 0.445 5.185 4.740 0.000 0.000 0.231 206 N C 0.110 175.443 175.510 -0.295 0.000 1.247 206 N CA 0.632 53.461 53.050 -0.368 0.000 0.884 206 N CB 1.252 39.425 38.487 -0.525 0.000 1.146 206 N HN 0.347 nan 8.380 nan 0.000 0.516 207 A N 0.026 122.714 122.820 -0.221 0.000 2.569 207 A HA 0.591 4.911 4.320 0.000 0.000 0.284 207 A C 1.174 178.692 177.584 -0.111 0.000 0.948 207 A CA 0.040 52.008 52.037 -0.114 0.000 1.007 207 A CB -0.374 18.648 19.000 0.037 0.000 1.232 207 A HN 0.136 nan 8.150 nan 0.000 0.530 208 G N -0.516 108.224 108.800 -0.099 0.000 2.296 208 G HA2 0.102 4.062 3.960 0.000 0.000 0.282 208 G HA3 0.102 4.062 3.960 0.000 0.000 0.282 208 G C 1.631 176.487 174.900 -0.074 0.000 1.014 208 G CA 1.258 46.312 45.100 -0.076 0.000 0.812 208 G HN 2.262 nan 8.290 nan 0.000 0.508 209 G N -1.714 107.041 108.800 -0.076 0.000 2.176 209 G HA2 -0.116 3.844 3.960 0.000 0.000 0.253 209 G HA3 -0.116 3.844 3.960 0.000 0.000 0.253 209 G C 0.440 175.278 174.900 -0.104 0.000 0.979 209 G CA 1.101 46.165 45.100 -0.059 0.000 0.641 209 G HN 1.924 nan 8.290 nan 0.000 0.530 210 Q N 0.467 120.143 119.800 -0.205 0.000 2.348 210 Q HA 0.225 4.565 4.340 0.000 0.000 0.331 210 Q C 0.289 176.032 176.000 -0.429 0.000 1.099 210 Q CA 0.399 55.989 55.803 -0.354 0.000 1.021 210 Q CB 0.112 28.506 28.738 -0.573 0.000 1.166 210 Q HN 0.635 nan 8.270 nan 0.000 0.393 211 H N 4.655 123.523 119.070 -0.337 0.000 2.911 211 H HA 0.267 4.823 4.556 0.000 0.000 0.273 211 H C -1.145 174.057 175.328 -0.210 0.000 1.157 211 H CA -0.396 55.532 56.048 -0.199 0.000 1.402 211 H CB -0.262 29.461 29.762 -0.064 0.000 1.463 211 H HN 0.460 nan 8.280 nan 0.000 0.475 212 F N 4.472 124.268 119.950 -0.256 0.000 2.389 212 F HA 0.215 4.742 4.527 -0.000 0.000 0.337 212 F C 0.196 175.766 175.800 -0.383 0.000 1.112 212 F CA -0.529 57.369 58.000 -0.170 0.000 1.192 212 F CB 0.582 39.584 39.000 0.002 0.000 1.185 212 F HN 0.386 nan 8.300 nan 0.000 0.552 213 L N 3.128 124.376 121.223 0.042 0.000 2.379 213 L HA 0.548 4.888 4.340 0.000 0.000 0.269 213 L C -0.903 175.938 176.870 -0.048 0.000 1.084 213 L CA -0.951 53.869 54.840 -0.034 0.000 0.802 213 L CB 1.363 43.472 42.059 0.083 0.000 1.175 213 L HN 0.404 nan 8.230 nan 0.000 0.448 214 L N 2.003 123.159 121.223 -0.112 0.000 2.439 214 L HA 0.649 4.989 4.340 0.000 0.000 0.270 214 L C -0.297 176.404 176.870 -0.281 0.000 0.972 214 L CA 0.190 54.953 54.840 -0.128 0.000 0.836 214 L CB 1.865 43.884 42.059 -0.067 0.000 1.255 214 L HN 0.780 nan 8.230 nan 0.000 0.404 215 T N 1.816 116.174 114.554 -0.328 0.000 2.838 215 T HA 0.911 5.261 4.350 0.000 0.000 0.292 215 T C -0.607 173.930 174.700 -0.272 0.000 1.113 215 T CA -0.212 61.597 62.100 -0.485 0.000 1.008 215 T CB 1.664 70.060 68.868 -0.787 0.000 1.259 215 T HN 1.046 nan 8.240 nan 0.000 0.520 216 V N -2.139 117.618 119.914 -0.262 0.000 3.007 216 V HA 0.959 5.079 4.120 0.000 0.000 0.311 216 V C -0.261 175.897 176.094 0.106 0.000 1.120 216 V CA -1.343 60.925 62.300 -0.054 0.000 0.980 216 V CB 1.218 32.949 31.823 -0.154 0.000 1.033 216 V HN 1.501 nan 8.190 nan 0.000 0.429 217 A N 2.735 125.701 122.820 0.244 0.000 2.289 217 A HA 0.837 5.157 4.320 0.000 0.000 0.298 217 A C 0.417 178.175 177.584 0.291 0.000 1.208 217 A CA 0.201 52.428 52.037 0.317 0.000 0.845 217 A CB 0.264 19.494 19.000 0.382 0.000 1.125 217 A HN 1.878 nan 8.150 nan 0.000 0.517 218 S N 3.160 119.042 115.700 0.303 0.000 2.568 218 S HA 0.823 5.293 4.470 0.000 0.000 0.302 218 S C -2.880 171.913 174.600 0.322 0.000 1.082 218 S CA -1.596 56.830 58.200 0.376 0.000 1.009 218 S CB 1.874 65.397 63.200 0.539 0.000 1.069 218 S HN 0.550 nan 8.310 nan 0.000 0.500 219 P HA 0.296 nan 4.420 nan 0.000 0.274 219 P C 0.033 177.449 177.300 0.193 0.000 1.231 219 P CA -0.412 62.824 63.100 0.227 0.000 0.790 219 P CB 1.220 32.958 31.700 0.064 0.000 0.951 220 A N 2.453 125.314 122.820 0.068 0.000 2.252 220 A HA 0.317 4.637 4.320 0.000 0.000 0.213 220 A C 1.331 178.871 177.584 -0.073 0.000 1.188 220 A CA 0.414 52.495 52.037 0.073 0.000 0.863 220 A CB -0.649 18.453 19.000 0.170 0.000 0.893 220 A HN 0.629 nan 8.150 nan 0.000 0.495 221 G N 0.882 109.562 108.800 -0.199 0.000 2.354 221 G HA2 0.401 4.361 3.960 0.000 0.000 0.266 221 G HA3 0.401 4.361 3.960 0.000 0.000 0.266 221 G C -1.432 173.431 174.900 -0.062 0.000 1.242 221 G CA -0.740 44.257 45.100 -0.172 0.000 0.923 221 G HN 0.070 nan 8.290 nan 0.000 0.476 222 P HA -0.152 nan 4.420 nan 0.000 0.216 222 P C 1.325 178.586 177.300 -0.065 0.000 1.157 222 P CA 1.120 64.198 63.100 -0.036 0.000 0.880 222 P CB 0.335 32.029 31.700 -0.010 0.000 0.791 223 D N -0.885 119.492 120.400 -0.039 0.000 2.144 223 D HA -0.145 4.495 4.640 0.000 0.000 0.199 223 D C 1.809 178.052 176.300 -0.094 0.000 0.984 223 D CA 1.097 55.063 54.000 -0.055 0.000 0.834 223 D CB -0.294 40.488 40.800 -0.031 0.000 0.955 223 D HN 0.185 nan 8.370 nan 0.000 0.465 224 K N 0.622 120.933 120.400 -0.149 0.000 2.062 224 K HA -0.002 4.318 4.320 0.000 0.000 0.205 224 K C 2.435 178.957 176.600 -0.129 0.000 1.051 224 K CA 0.270 56.445 56.287 -0.188 0.000 0.941 224 K CB -0.456 31.812 32.500 -0.386 0.000 0.719 224 K HN 0.271 nan 8.250 nan 0.000 0.440 225 I N 1.584 122.064 120.570 -0.151 0.000 2.208 225 I HA -0.291 3.879 4.170 0.000 0.000 0.245 225 I C 2.145 178.156 176.117 -0.177 0.000 1.097 225 I CA 1.414 62.585 61.300 -0.215 0.000 1.363 225 I CB -0.271 37.501 38.000 -0.379 0.000 1.051 225 I HN 0.152 nan 8.210 nan 0.000 0.413 226 K N 0.247 120.566 120.400 -0.135 0.000 2.280 226 K HA -0.111 4.209 4.320 0.000 0.000 0.202 226 K C 1.960 178.533 176.600 -0.045 0.000 1.047 226 K CA 0.961 57.194 56.287 -0.089 0.000 0.942 226 K CB -0.108 32.350 32.500 -0.070 0.000 0.739 226 K HN 0.207 nan 8.250 nan 0.000 0.457 227 V N 1.856 121.738 119.914 -0.053 0.000 2.548 227 V HA -0.104 4.016 4.120 0.000 0.000 0.249 227 V C 1.228 177.292 176.094 -0.050 0.000 1.055 227 V CA 0.865 63.139 62.300 -0.043 0.000 1.065 227 V CB -0.404 31.377 31.823 -0.070 0.000 0.681 227 V HN 0.200 nan 8.190 nan 0.000 0.462 228 L N 0.083 121.281 121.223 -0.042 0.000 2.467 228 L HA 0.167 4.507 4.340 0.000 0.000 0.270 228 L C 0.291 177.232 176.870 0.118 0.000 1.205 228 L CA 0.162 54.991 54.840 -0.020 0.000 0.828 228 L CB -0.142 41.954 42.059 0.061 0.000 1.101 228 L HN 0.285 nan 8.230 nan 0.000 0.479 229 H N 3.231 122.305 119.070 0.007 0.000 2.702 229 H HA 0.184 4.740 4.556 0.000 0.000 0.252 229 H C 0.812 176.174 175.328 0.057 0.000 1.493 229 H CA -0.576 55.478 56.048 0.009 0.000 1.273 229 H CB 0.633 30.395 29.762 -0.001 0.000 1.537 229 H HN 0.579 nan 8.280 nan 0.000 0.547 230 L N 1.164 122.492 121.223 0.176 0.000 1.990 230 L HA -0.262 4.078 4.340 0.000 0.000 0.213 230 L C 2.237 179.246 176.870 0.232 0.000 1.072 230 L CA 1.611 56.569 54.840 0.198 0.000 0.755 230 L CB -0.278 41.782 42.059 0.001 0.000 0.889 230 L HN 0.507 nan 8.230 nan 0.000 0.432 231 K N -0.298 120.179 120.400 0.128 0.000 2.057 231 K HA -0.159 4.161 4.320 0.000 0.000 0.206 231 K C 1.788 178.458 176.600 0.118 0.000 1.050 231 K CA 1.467 57.822 56.287 0.113 0.000 0.935 231 K CB -0.228 32.304 32.500 0.053 0.000 0.715 231 K HN 0.272 nan 8.250 nan 0.000 0.439 232 D N 0.804 121.264 120.400 0.100 0.000 2.117 232 D HA -0.142 4.498 4.640 0.000 0.000 0.197 232 D C 1.900 178.228 176.300 0.047 0.000 0.987 232 D CA 1.313 55.357 54.000 0.073 0.000 0.829 232 D CB -0.057 40.795 40.800 0.088 0.000 0.961 232 D HN 0.181 nan 8.370 nan 0.000 0.460 233 M N 0.082 119.720 119.600 0.062 0.000 2.099 233 M HA -0.151 4.329 4.480 0.000 0.000 0.262 233 M C 1.897 178.179 176.300 -0.029 0.000 1.067 233 M CA 1.253 56.505 55.300 -0.079 0.000 1.124 233 M CB -0.168 32.361 32.600 -0.120 0.000 1.353 233 M HN -0.136 nan 8.290 nan 0.000 0.410 234 D N 0.178 120.744 120.400 0.276 0.000 2.158 234 D HA -0.261 4.379 4.640 0.000 0.000 0.197 234 D C 1.963 178.344 176.300 0.136 0.000 0.995 234 D CA 1.399 55.603 54.000 0.341 0.000 0.846 234 D CB -0.067 41.010 40.800 0.462 0.000 0.941 234 D HN 0.386 nan 8.370 nan 0.000 0.456 235 Q N -0.857 118.998 119.800 0.092 0.000 2.297 235 Q HA -0.184 4.156 4.340 0.000 0.000 0.208 235 Q C 1.177 177.192 176.000 0.026 0.000 0.981 235 Q CA 1.044 56.881 55.803 0.057 0.000 0.876 235 Q CB 0.130 28.896 28.738 0.046 0.000 0.921 235 Q HN 0.292 nan 8.270 nan 0.000 0.446 236 Q N -0.473 119.314 119.800 -0.021 0.000 2.282 236 Q HA 0.262 4.602 4.340 0.000 0.000 0.206 236 Q C -0.102 175.850 176.000 -0.081 0.000 0.878 236 Q CA 0.195 55.972 55.803 -0.043 0.000 0.944 236 Q CB 0.838 29.526 28.738 -0.083 0.000 1.100 236 Q HN 0.330 nan 8.270 nan 0.000 0.509 237 L N 0.418 121.568 121.223 -0.122 0.000 2.334 237 L HA 0.332 4.672 4.340 0.000 0.000 0.272 237 L C 0.927 177.763 176.870 -0.057 0.000 1.020 237 L CA -0.541 54.177 54.840 -0.203 0.000 0.812 237 L CB 1.331 43.083 42.059 -0.513 0.000 1.264 237 L HN -0.139 nan 8.230 nan 0.000 0.439 238 D N 1.233 121.590 120.400 -0.071 0.000 2.216 238 D HA 0.085 4.725 4.640 0.000 0.000 0.208 238 D C -0.291 176.174 176.300 0.274 0.000 0.960 238 D CA 1.401 55.474 54.000 0.121 0.000 0.861 238 D CB 0.595 41.481 40.800 0.144 0.000 0.985 238 D HN 0.339 nan 8.370 nan 0.000 0.493 239 F N -2.352 117.578 119.950 -0.032 0.000 2.770 239 F HA 0.487 5.014 4.527 0.000 0.000 0.313 239 F C -2.178 173.605 175.800 -0.028 0.000 1.154 239 F CA -1.678 56.352 58.000 0.049 0.000 0.923 239 F CB 0.441 39.458 39.000 0.029 0.000 1.301 239 F HN -0.341 nan 8.300 nan 0.000 0.449 240 W N 1.646 123.059 121.300 0.188 0.000 2.475 240 W HA 0.533 5.194 4.660 0.000 0.000 0.317 240 W C -0.671 175.914 176.519 0.110 0.000 1.046 240 W CA -0.637 56.739 57.345 0.051 0.000 1.215 240 W CB 1.469 30.875 29.460 -0.091 0.000 1.335 240 W HN 0.309 nan 8.180 nan 0.000 0.471 241 N N 3.861 122.753 118.700 0.321 0.000 2.558 241 N HA 0.157 4.897 4.740 0.000 0.000 0.233 241 N C -0.991 174.638 175.510 0.199 0.000 1.038 241 N CA -0.503 52.716 53.050 0.282 0.000 0.934 241 N CB 1.097 39.795 38.487 0.352 0.000 1.175 241 N HN 0.358 nan 8.380 nan 0.000 0.512 242 L N 2.646 123.915 121.223 0.077 0.000 2.418 242 L HA 0.224 4.564 4.340 0.000 0.000 0.274 242 L C 0.459 177.266 176.870 -0.105 0.000 1.135 242 L CA 0.282 55.110 54.840 -0.021 0.000 0.870 242 L CB 0.279 42.271 42.059 -0.111 0.000 1.154 242 L HN 0.409 nan 8.230 nan 0.000 0.462 243 M N 6.428 125.932 119.600 -0.160 0.000 3.237 243 M HA 0.211 4.691 4.480 0.000 0.000 0.266 243 M C 0.665 176.556 176.300 -0.681 0.000 1.456 243 M CA -0.028 54.893 55.300 -0.631 0.000 1.593 243 M CB 0.080 32.493 32.600 -0.312 0.000 1.129 243 M HN 0.800 nan 8.290 nan 0.000 0.547 244 A N 3.416 125.877 122.820 -0.599 0.000 3.135 244 A HA 0.395 4.715 4.320 0.000 0.000 0.253 244 A C -0.715 176.549 177.584 -0.534 0.000 1.638 244 A CA -0.198 51.671 52.037 -0.280 0.000 1.295 244 A CB -0.885 18.072 19.000 -0.073 0.000 1.106 244 A HN 0.735 nan 8.150 nan 0.000 0.648 245 Y N -4.697 115.350 120.300 -0.422 0.000 2.853 245 Y HA 0.547 5.098 4.550 0.000 0.000 0.326 245 Y C -0.271 175.457 175.900 -0.286 0.000 1.384 245 Y CA -1.926 55.873 58.100 -0.501 0.000 1.077 245 Y CB 0.014 38.373 38.460 -0.168 0.000 1.395 245 Y HN 0.163 nan 8.280 nan 0.000 0.451 246 D N -0.685 119.861 120.400 0.243 0.000 2.837 246 D HA -0.203 4.437 4.640 0.000 0.000 0.230 246 D C 0.235 176.788 176.300 0.422 0.000 1.152 246 D CA 1.108 55.317 54.000 0.348 0.000 0.736 246 D CB -1.292 39.690 40.800 0.303 0.000 1.084 246 D HN 0.628 nan 8.370 nan 0.000 0.429 247 Y N -0.877 119.592 120.300 0.283 0.000 2.509 247 Y HA 0.348 4.898 4.550 0.000 0.000 0.293 247 Y C 1.581 177.788 175.900 0.511 0.000 1.133 247 Y CA 0.586 58.860 58.100 0.290 0.000 1.283 247 Y CB 0.153 38.815 38.460 0.335 0.000 1.001 247 Y HN 0.243 nan 8.280 nan 0.000 0.555 248 A N -1.487 121.682 122.820 0.582 0.000 2.594 248 A HA 0.823 5.143 4.320 0.000 0.000 0.295 248 A C 0.084 177.685 177.584 0.029 0.000 1.071 248 A CA 0.021 52.267 52.037 0.350 0.000 0.685 248 A CB 1.202 20.363 19.000 0.269 0.000 1.285 248 A HN 0.256 nan 8.150 nan 0.000 0.405 249 G N -0.783 107.689 108.800 -0.546 0.000 2.348 249 G HA2 0.533 4.493 3.960 0.000 0.000 0.296 249 G HA3 0.533 4.493 3.960 0.000 0.000 0.296 249 G C 0.829 175.280 174.900 -0.749 0.000 1.258 249 G CA 0.822 45.408 45.100 -0.855 0.000 0.868 249 G HN 1.840 nan 8.290 nan 0.000 0.488 250 S N -0.467 114.915 115.700 -0.529 0.000 2.469 250 S HA -0.079 4.391 4.470 0.000 0.000 0.238 250 S C 1.984 176.603 174.600 0.033 0.000 0.998 250 S CA 2.200 60.356 58.200 -0.075 0.000 0.957 250 S CB -0.647 62.563 63.200 0.017 0.000 0.764 250 S HN 1.109 nan 8.310 nan 0.000 0.514 251 F N 1.606 121.670 119.950 0.191 0.000 2.811 251 F HA 0.469 4.996 4.527 0.000 0.000 0.301 251 F C 0.552 176.481 175.800 0.215 0.000 1.151 251 F CA -0.898 57.205 58.000 0.172 0.000 1.412 251 F CB -0.983 38.093 39.000 0.127 0.000 1.113 251 F HN -0.035 nan 8.300 nan 0.000 0.579 252 S N 0.232 115.973 115.700 0.069 0.000 2.585 252 S HA 0.209 4.679 4.470 0.000 0.000 0.277 252 S C 1.131 175.891 174.600 0.266 0.000 1.241 252 S CA -0.417 57.902 58.200 0.198 0.000 1.041 252 S CB 1.710 64.965 63.200 0.092 0.000 0.987 252 S HN 0.224 nan 8.310 nan 0.000 0.512 253 S N 1.342 117.151 115.700 0.182 0.000 2.383 253 S HA 0.067 4.537 4.470 0.000 0.000 0.227 253 S C 0.539 175.238 174.600 0.165 0.000 1.026 253 S CA 0.940 59.216 58.200 0.127 0.000 0.981 253 S CB -0.272 62.966 63.200 0.063 0.000 0.818 253 S HN 0.492 nan 8.310 nan 0.000 0.472 254 L N 0.378 121.690 121.223 0.148 0.000 2.327 254 L HA 0.449 4.789 4.340 0.000 0.000 0.258 254 L C 0.203 176.960 176.870 -0.188 0.000 1.024 254 L CA -0.966 53.931 54.840 0.095 0.000 0.825 254 L CB 1.711 43.745 42.059 -0.042 0.000 1.386 254 L HN 0.036 nan 8.230 nan 0.000 0.417 255 S N -0.333 115.091 115.700 -0.459 0.000 2.573 255 S HA 0.690 5.160 4.470 0.000 0.000 0.277 255 S C -0.024 173.969 174.600 -1.012 0.000 1.346 255 S CA 0.160 57.508 58.200 -1.419 0.000 1.034 255 S CB 1.214 63.758 63.200 -1.094 0.000 0.879 255 S HN 0.942 nan 8.310 nan 0.000 0.528 256 G N 0.493 108.590 108.800 -1.171 0.000 2.550 256 G HA2 0.442 4.402 3.960 0.000 0.000 0.293 256 G HA3 0.442 4.402 3.960 0.000 0.000 0.293 256 G C -1.666 172.976 174.900 -0.430 0.000 1.402 256 G CA -0.951 43.777 45.100 -0.620 0.000 0.784 256 G HN 0.788 nan 8.290 nan 0.000 0.482 257 H N 0.304 119.349 119.070 -0.043 0.000 2.610 257 H HA 0.190 4.746 4.556 0.000 0.000 0.336 257 H C 0.910 176.351 175.328 0.188 0.000 1.087 257 H CA 0.478 56.562 56.048 0.061 0.000 1.405 257 H CB 2.026 31.820 29.762 0.054 0.000 1.460 257 H HN 0.714 nan 8.280 nan 0.000 0.538 258 Q N 1.444 121.409 119.800 0.274 0.000 2.392 258 Q HA 0.315 4.655 4.340 0.000 0.000 0.203 258 Q C 0.508 176.441 176.000 -0.112 0.000 0.917 258 Q CA 0.584 56.512 55.803 0.207 0.000 0.939 258 Q CB 0.896 29.745 28.738 0.185 0.000 1.063 258 Q HN 0.511 nan 8.270 nan 0.000 0.516 259 A N 1.489 124.266 122.820 -0.071 0.000 2.515 259 A HA 0.146 4.466 4.320 0.000 0.000 0.253 259 A C -0.640 176.924 177.584 -0.033 0.000 0.863 259 A CA -0.737 51.110 52.037 -0.316 0.000 1.124 259 A CB -0.267 18.616 19.000 -0.195 0.000 1.214 259 A HN 0.439 nan 8.150 nan 0.000 0.470 260 N N 0.427 119.226 118.700 0.166 0.000 2.454 260 N HA 0.108 4.848 4.740 0.000 0.000 0.254 260 N C 0.870 176.406 175.510 0.043 0.000 1.228 260 N CA 0.194 53.290 53.050 0.076 0.000 0.900 260 N CB 1.414 39.952 38.487 0.084 0.000 1.089 260 N HN -0.053 nan 8.380 nan 0.000 0.449 261 V N 0.989 120.779 119.914 -0.206 0.000 2.488 261 V HA -0.060 4.060 4.120 0.000 0.000 0.246 261 V C -0.097 175.679 176.094 -0.531 0.000 1.046 261 V CA 1.294 63.277 62.300 -0.528 0.000 1.053 261 V CB -0.764 30.418 31.823 -1.067 0.000 0.679 261 V HN 0.601 nan 8.190 nan 0.000 0.458 262 Y N -0.756 119.498 120.300 -0.077 0.000 2.562 262 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 262 Y C 0.376 176.264 175.900 -0.020 0.000 1.025 262 Y CA -1.752 56.324 58.100 -0.040 0.000 1.082 262 Y CB 0.578 39.009 38.460 -0.047 0.000 1.264 262 Y HN -0.057 nan 8.280 nan 0.000 0.478 263 N N 1.524 120.330 118.700 0.176 0.000 2.492 263 N HA -0.083 4.657 4.740 0.000 0.000 0.262 263 N C -1.144 174.404 175.510 0.063 0.000 1.202 263 N CA -0.005 53.093 53.050 0.080 0.000 0.926 263 N CB 0.623 39.135 38.487 0.040 0.000 1.078 263 N HN 0.698 nan 8.380 nan 0.000 0.454 264 D N 2.161 122.586 120.400 0.042 0.000 2.441 264 D HA 0.040 4.680 4.640 0.000 0.000 0.221 264 D C 1.324 177.626 176.300 0.004 0.000 1.156 264 D CA -0.280 53.734 54.000 0.024 0.000 0.896 264 D CB 0.721 41.544 40.800 0.037 0.000 1.028 264 D HN 0.646 nan 8.370 nan 0.000 0.509 265 T N -0.297 114.253 114.554 -0.008 0.000 2.929 265 T HA -0.182 4.168 4.350 0.000 0.000 0.271 265 T C 1.719 176.408 174.700 -0.019 0.000 1.085 265 T CA 1.291 63.381 62.100 -0.017 0.000 1.125 265 T CB -0.130 68.724 68.868 -0.025 0.000 0.874 265 T HN 0.260 nan 8.240 nan 0.000 0.494 266 S N 0.752 116.443 115.700 -0.015 0.000 2.527 266 S HA 0.114 4.584 4.470 0.000 0.000 0.222 266 S C 0.938 175.526 174.600 -0.021 0.000 0.985 266 S CA 0.142 58.332 58.200 -0.017 0.000 0.921 266 S CB -0.309 62.884 63.200 -0.013 0.000 0.772 266 S HN 0.511 nan 8.310 nan 0.000 0.529 267 N N 0.995 119.684 118.700 -0.018 0.000 2.732 267 N HA 0.271 5.011 4.740 0.000 0.000 0.230 267 N C -2.476 173.019 175.510 -0.026 0.000 1.487 267 N CA -1.535 51.497 53.050 -0.030 0.000 0.765 267 N CB 1.192 39.659 38.487 -0.033 0.000 1.384 267 N HN 0.006 nan 8.380 nan 0.000 0.530 268 P HA -0.127 nan 4.420 nan 0.000 0.219 268 P C 1.465 178.733 177.300 -0.053 0.000 1.146 268 P CA 0.701 63.780 63.100 -0.035 0.000 0.808 268 P CB 0.619 32.294 31.700 -0.042 0.000 0.779 269 L N 0.388 121.572 121.223 -0.065 0.000 2.191 269 L HA -0.115 4.225 4.340 0.000 0.000 0.212 269 L C 2.643 179.449 176.870 -0.107 0.000 1.103 269 L CA 1.839 56.628 54.840 -0.084 0.000 0.769 269 L CB -0.963 41.045 42.059 -0.086 0.000 0.908 269 L HN 0.133 nan 8.230 nan 0.000 0.438 270 S N -2.019 113.618 115.700 -0.105 0.000 2.527 270 S HA -0.044 4.426 4.470 0.000 0.000 0.222 270 S C 1.115 175.704 174.600 -0.018 0.000 0.985 270 S CA 0.470 58.575 58.200 -0.158 0.000 0.921 270 S CB -0.473 62.609 63.200 -0.196 0.000 0.772 270 S HN 0.450 nan 8.310 nan 0.000 0.529 271 T N -0.345 114.227 114.554 0.030 0.000 3.390 271 T HA 0.451 4.801 4.350 0.000 0.000 0.351 271 T C -1.923 172.759 174.700 -0.030 0.000 1.759 271 T CA -1.575 60.573 62.100 0.080 0.000 1.561 271 T CB 1.251 70.180 68.868 0.100 0.000 1.011 271 T HN 0.034 nan 8.240 nan 0.000 0.689 272 P HA 0.047 nan 4.420 nan 0.000 0.222 272 P C -0.285 176.602 177.300 -0.690 0.000 1.147 272 P CA 0.604 63.513 63.100 -0.319 0.000 0.790 272 P CB -0.001 31.572 31.700 -0.211 0.000 0.780 273 F N -0.215 119.656 119.950 -0.131 0.000 2.629 273 F HA 0.420 4.947 4.527 0.000 0.000 0.316 273 F C 0.121 175.699 175.800 -0.370 0.000 1.081 273 F CA -0.915 56.861 58.000 -0.373 0.000 0.954 273 F CB 1.519 40.021 39.000 -0.830 0.000 1.337 273 F HN -0.182 nan 8.300 nan 0.000 0.474 274 N N -2.560 116.033 118.700 -0.178 0.000 2.405 274 N HA 0.325 5.065 4.740 0.000 0.000 0.274 274 N C -0.712 174.780 175.510 -0.031 0.000 1.170 274 N CA -0.704 52.319 53.050 -0.044 0.000 0.848 274 N CB 1.721 40.225 38.487 0.028 0.000 1.629 274 N HN 0.375 nan 8.380 nan 0.000 0.481 275 T N -0.051 114.551 114.554 0.080 0.000 2.821 275 T HA -0.196 4.154 4.350 0.000 0.000 0.267 275 T C 1.458 176.208 174.700 0.085 0.000 1.046 275 T CA 1.708 63.873 62.100 0.109 0.000 1.139 275 T CB -0.289 68.624 68.868 0.075 0.000 0.871 275 T HN 0.654 nan 8.240 nan 0.000 0.454 276 Q N 1.174 120.995 119.800 0.035 0.000 2.061 276 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 276 Q C 2.297 178.370 176.000 0.122 0.000 0.984 276 Q CA 2.069 57.955 55.803 0.138 0.000 0.846 276 Q CB -0.973 27.887 28.738 0.204 0.000 0.902 276 Q HN 0.402 nan 8.270 nan 0.000 0.421 277 T N 0.319 114.922 114.554 0.083 0.000 2.720 277 T HA -0.195 4.156 4.350 0.000 0.000 0.268 277 T C 1.665 176.391 174.700 0.044 0.000 1.037 277 T CA 1.508 63.639 62.100 0.050 0.000 1.144 277 T CB -0.637 68.243 68.868 0.021 0.000 0.864 277 T HN 0.505 nan 8.240 nan 0.000 0.444 278 A N 1.045 123.906 122.820 0.068 0.000 1.877 278 A HA 0.035 4.355 4.320 0.000 0.000 0.216 278 A C 2.297 179.999 177.584 0.195 0.000 1.186 278 A CA 1.152 53.253 52.037 0.106 0.000 0.620 278 A CB -0.801 18.300 19.000 0.169 0.000 0.822 278 A HN 0.483 nan 8.150 nan 0.000 0.443 279 L N -0.468 120.863 121.223 0.181 0.000 2.131 279 L HA -0.183 4.157 4.340 0.000 0.000 0.210 279 L C 1.980 178.909 176.870 0.099 0.000 1.092 279 L CA 1.228 56.164 54.840 0.159 0.000 0.759 279 L CB -0.638 41.488 42.059 0.111 0.000 0.903 279 L HN 0.327 nan 8.230 nan 0.000 0.435 280 D N 0.223 120.665 120.400 0.069 0.000 2.097 280 D HA -0.156 4.484 4.640 0.000 0.000 0.195 280 D C 2.385 178.678 176.300 -0.012 0.000 0.989 280 D CA 1.181 55.198 54.000 0.030 0.000 0.827 280 D CB -0.192 40.626 40.800 0.029 0.000 0.966 280 D HN 0.245 nan 8.370 nan 0.000 0.456 281 L N -0.329 120.864 121.223 -0.049 0.000 2.017 281 L HA -0.213 4.127 4.340 0.000 0.000 0.208 281 L C 2.509 179.255 176.870 -0.206 0.000 1.073 281 L CA 1.116 55.865 54.840 -0.151 0.000 0.745 281 L CB -0.553 41.362 42.059 -0.240 0.000 0.894 281 L HN 0.051 nan 8.230 nan 0.000 0.432 282 Y N 0.174 120.389 120.300 -0.143 0.000 2.097 282 Y HA -0.246 4.304 4.550 0.000 0.000 0.282 282 Y C 2.846 178.623 175.900 -0.204 0.000 1.152 282 Y CA 1.499 59.456 58.100 -0.239 0.000 1.136 282 Y CB -0.365 37.905 38.460 -0.317 0.000 0.975 282 Y HN 0.015 nan 8.280 nan 0.000 0.498 283 R N -0.462 120.051 120.500 0.021 0.000 2.066 283 R HA -0.118 4.222 4.340 0.000 0.000 0.232 283 R C 2.498 178.781 176.300 -0.030 0.000 1.131 283 R CA 1.146 57.235 56.100 -0.018 0.000 0.955 283 R CB -0.689 29.604 30.300 -0.013 0.000 0.851 283 R HN 0.308 nan 8.270 nan 0.000 0.432 284 A N 0.738 123.538 122.820 -0.034 0.000 2.019 284 A HA -0.067 4.253 4.320 0.000 0.000 0.219 284 A C 2.189 179.745 177.584 -0.047 0.000 1.164 284 A CA 1.595 53.610 52.037 -0.037 0.000 0.644 284 A CB -0.770 18.207 19.000 -0.039 0.000 0.805 284 A HN 0.471 nan 8.150 nan 0.000 0.449 285 G N -2.022 106.736 108.800 -0.069 0.000 2.848 285 G HA2 0.347 4.307 3.960 0.000 0.000 0.208 285 G HA3 0.347 4.307 3.960 0.000 0.000 0.208 285 G C 1.095 175.967 174.900 -0.047 0.000 1.152 285 G CA 0.563 45.619 45.100 -0.073 0.000 0.789 285 G HN 1.644 nan 8.290 nan 0.000 0.531 286 G N -1.518 107.259 108.800 -0.037 0.000 2.163 286 G HA2 -0.212 3.748 3.960 0.000 0.000 0.213 286 G HA3 -0.212 3.748 3.960 0.000 0.000 0.213 286 G C 0.107 174.999 174.900 -0.013 0.000 0.991 286 G CA -0.017 45.074 45.100 -0.016 0.000 0.653 286 G HN 0.657 nan 8.290 nan 0.000 0.518 287 V N 3.282 123.161 119.914 -0.057 0.000 2.406 287 V HA 0.457 4.577 4.120 0.000 0.000 0.272 287 V C -1.193 174.861 176.094 -0.067 0.000 1.043 287 V CA -1.372 60.870 62.300 -0.096 0.000 0.915 287 V CB 1.334 32.944 31.823 -0.356 0.000 0.988 287 V HN 0.255 nan 8.190 nan 0.000 0.466 288 P HA 0.155 nan 4.420 nan 0.000 0.271 288 P C 0.611 177.893 177.300 -0.031 0.000 1.216 288 P CA -0.136 62.957 63.100 -0.011 0.000 0.776 288 P CB 1.304 33.015 31.700 0.018 0.000 0.881 289 A N 4.315 127.112 122.820 -0.037 0.000 1.948 289 A HA -0.265 4.055 4.320 0.000 0.000 0.220 289 A C 1.656 179.224 177.584 -0.028 0.000 1.177 289 A CA 2.307 54.315 52.037 -0.049 0.000 0.636 289 A CB -1.579 17.391 19.000 -0.049 0.000 0.815 289 A HN 0.725 nan 8.150 nan 0.000 0.449 290 N N -0.653 118.041 118.700 -0.010 0.000 2.571 290 N HA -0.059 4.681 4.740 0.000 0.000 0.189 290 N C 0.808 176.335 175.510 0.028 0.000 1.154 290 N CA 1.180 54.230 53.050 -0.001 0.000 0.907 290 N CB -0.254 38.221 38.487 -0.020 0.000 0.977 290 N HN 0.558 nan 8.380 nan 0.000 0.449 291 K N -0.160 120.281 120.400 0.068 0.000 2.358 291 K HA 0.305 4.625 4.320 0.000 0.000 0.200 291 K C -0.267 176.463 176.600 0.217 0.000 1.030 291 K CA -0.088 56.310 56.287 0.185 0.000 1.097 291 K CB 0.736 33.408 32.500 0.286 0.000 0.862 291 K HN 0.228 nan 8.250 nan 0.000 0.534 292 I N 2.123 122.724 120.570 0.052 0.000 2.307 292 I HA 0.149 4.319 4.170 0.000 0.000 0.289 292 I C -0.365 175.750 176.117 -0.003 0.000 1.021 292 I CA -0.908 60.385 61.300 -0.012 0.000 1.224 292 I CB 1.510 39.402 38.000 -0.179 0.000 1.376 292 I HN -0.284 nan 8.210 nan 0.000 0.470 293 V N 7.128 127.066 119.914 0.040 0.000 2.432 293 V HA 0.179 4.299 4.120 0.000 0.000 0.275 293 V C 0.060 176.132 176.094 -0.036 0.000 1.043 293 V CA -0.653 61.636 62.300 -0.017 0.000 0.925 293 V CB 1.689 33.505 31.823 -0.011 0.000 0.985 293 V HN 0.435 nan 8.190 nan 0.000 0.466 294 L N 5.806 126.980 121.223 -0.083 0.000 2.342 294 L HA 0.575 4.915 4.340 0.000 0.000 0.285 294 L C 0.860 177.645 176.870 -0.141 0.000 1.095 294 L CA 0.499 55.288 54.840 -0.085 0.000 0.843 294 L CB 0.246 42.275 42.059 -0.050 0.000 1.201 294 L HN 0.723 nan 8.230 nan 0.000 0.445 295 G N 5.850 114.601 108.800 -0.082 0.000 2.442 295 G HA2 0.460 4.420 3.960 0.000 0.000 0.249 295 G HA3 0.460 4.420 3.960 0.000 0.000 0.249 295 G C -0.520 174.405 174.900 0.041 0.000 1.263 295 G CA -0.497 44.605 45.100 0.002 0.000 0.846 295 G HN 0.625 nan 8.290 nan 0.000 0.555 296 M N 2.949 122.629 119.600 0.133 0.000 2.484 296 M HA 0.354 4.834 4.480 0.000 0.000 0.289 296 M C -2.592 173.892 176.300 0.307 0.000 1.206 296 M CA -1.792 53.603 55.300 0.159 0.000 0.892 296 M CB 3.590 36.159 32.600 -0.051 0.000 1.712 296 M HN 0.297 nan 8.290 nan 0.000 0.462 297 P HA 0.317 nan 4.420 nan 0.000 0.288 297 P C -0.906 176.372 177.300 -0.036 0.000 1.267 297 P CA -0.384 62.594 63.100 -0.204 0.000 0.815 297 P CB 1.064 32.241 31.700 -0.872 0.000 0.989 298 L N 3.824 125.139 121.223 0.153 0.000 3.073 298 L HA 0.308 4.649 4.340 0.000 0.000 0.242 298 L C -0.352 176.739 176.870 0.368 0.000 1.317 298 L CA -0.383 54.582 54.840 0.207 0.000 1.081 298 L CB -0.725 41.462 42.059 0.213 0.000 1.456 298 L HN 0.496 nan 8.230 nan 0.000 0.525 299 Y N -3.231 117.217 120.300 0.246 0.000 2.713 299 Y HA 0.782 5.332 4.550 0.000 0.000 0.335 299 Y C -0.364 175.706 175.900 0.284 0.000 1.222 299 Y CA -1.359 56.899 58.100 0.263 0.000 1.061 299 Y CB 0.738 39.335 38.460 0.228 0.000 1.314 299 Y HN -0.107 nan 8.280 nan 0.000 0.453 300 G N 1.163 110.238 108.800 0.458 0.000 2.453 300 G HA2 0.688 4.648 3.960 0.000 0.000 0.323 300 G HA3 0.688 4.648 3.960 0.000 0.000 0.323 300 G C -1.532 173.630 174.900 0.437 0.000 1.198 300 G CA -1.482 43.869 45.100 0.419 0.000 0.959 300 G HN 0.600 nan 8.290 nan 0.000 0.482 301 R N 0.753 121.424 120.500 0.285 0.000 2.387 301 R HA 0.477 4.817 4.340 0.000 0.000 0.314 301 R C -0.197 176.014 176.300 -0.149 0.000 0.958 301 R CA -0.445 55.696 56.100 0.069 0.000 0.846 301 R CB 1.828 32.134 30.300 0.010 0.000 1.147 301 R HN 0.680 nan 8.270 nan 0.000 0.447 302 S N 2.130 117.665 115.700 -0.275 0.000 2.651 302 S HA 0.711 5.181 4.470 0.000 0.000 0.291 302 S C -0.502 173.531 174.600 -0.946 0.000 1.141 302 S CA -0.666 57.250 58.200 -0.473 0.000 1.027 302 S CB 1.089 64.135 63.200 -0.256 0.000 1.043 302 S HN 0.380 nan 8.310 nan 0.000 0.530 303 F N 0.080 119.786 119.950 -0.407 0.000 2.557 303 F HA 0.700 5.227 4.527 0.000 0.000 0.316 303 F C 0.336 176.085 175.800 -0.085 0.000 1.141 303 F CA -0.795 57.026 58.000 -0.298 0.000 0.922 303 F CB 1.885 40.595 39.000 -0.483 0.000 1.194 303 F HN 0.929 nan 8.300 nan 0.000 0.443 304 A N 2.266 125.314 122.820 0.379 0.000 2.295 304 A HA 0.588 4.908 4.320 0.000 0.000 0.318 304 A C 0.257 178.075 177.584 0.390 0.000 1.134 304 A CA -0.723 51.612 52.037 0.497 0.000 0.827 304 A CB 0.297 19.599 19.000 0.504 0.000 1.136 304 A HN 0.883 nan 8.150 nan 0.000 0.493 305 N N -0.095 118.798 118.700 0.321 0.000 2.714 305 N HA -0.139 4.601 4.740 0.000 0.000 0.253 305 N C -0.321 175.331 175.510 0.236 0.000 1.024 305 N CA 1.536 54.725 53.050 0.231 0.000 0.726 305 N CB -1.122 37.470 38.487 0.175 0.000 0.908 305 N HN 0.806 nan 8.380 nan 0.000 0.542 306 T N -1.076 113.641 114.554 0.272 0.000 2.893 306 T HA 0.290 4.640 4.350 0.000 0.000 0.291 306 T C 0.602 175.439 174.700 0.228 0.000 1.028 306 T CA -0.637 61.595 62.100 0.221 0.000 0.995 306 T CB 1.293 70.278 68.868 0.196 0.000 1.051 306 T HN -0.055 nan 8.240 nan 0.000 0.470 307 D N 2.067 122.526 120.400 0.098 0.000 2.277 307 D HA 0.267 4.907 4.640 0.000 0.000 0.208 307 D C 1.061 177.229 176.300 -0.221 0.000 0.962 307 D CA 1.092 55.117 54.000 0.042 0.000 0.865 307 D CB 0.280 41.076 40.800 -0.006 0.000 0.939 307 D HN 0.852 nan 8.370 nan 0.000 0.510 308 G N -0.435 108.201 108.800 -0.273 0.000 2.343 308 G HA2 0.164 4.124 3.960 0.000 0.000 0.289 308 G HA3 0.164 4.124 3.960 0.000 0.000 0.289 308 G C -3.019 171.616 174.900 -0.443 0.000 1.295 308 G CA -1.060 43.735 45.100 -0.509 0.000 0.869 308 G HN -0.254 nan 8.290 nan 0.000 0.522 309 P HA 0.365 nan 4.420 nan 0.000 0.265 309 P C 0.860 177.902 177.300 -0.430 0.000 1.193 309 P CA 2.060 64.774 63.100 -0.643 0.000 0.765 309 P CB 0.850 32.061 31.700 -0.814 0.000 0.823 310 G N 0.978 109.523 108.800 -0.425 0.000 2.198 310 G HA2 -0.206 3.754 3.960 0.000 0.000 0.257 310 G HA3 -0.206 3.754 3.960 0.000 0.000 0.257 310 G C -0.030 174.753 174.900 -0.193 0.000 1.042 310 G CA -0.095 44.842 45.100 -0.271 0.000 0.791 310 G HN 0.481 nan 8.290 nan 0.000 0.502 311 K N -0.683 119.598 120.400 -0.197 0.000 2.400 311 K HA 0.573 4.893 4.320 0.000 0.000 0.246 311 K C -2.744 173.845 176.600 -0.018 0.000 0.995 311 K CA -2.194 54.032 56.287 -0.102 0.000 0.840 311 K CB 1.711 34.150 32.500 -0.102 0.000 1.293 311 K HN -0.078 nan 8.250 nan 0.000 0.445 312 P HA 0.063 nan 4.420 nan 0.000 0.269 312 P C -1.099 176.290 177.300 0.147 0.000 1.215 312 P CA 0.255 63.383 63.100 0.048 0.000 0.780 312 P CB 0.189 31.888 31.700 -0.002 0.000 0.898 313 Y N -0.377 119.932 120.300 0.015 0.000 2.689 313 Y HA 0.733 5.283 4.550 0.000 0.000 0.333 313 Y C -1.282 174.671 175.900 0.088 0.000 1.190 313 Y CA -1.484 56.660 58.100 0.074 0.000 1.063 313 Y CB 1.210 39.749 38.460 0.133 0.000 1.294 313 Y HN 0.166 nan 8.280 nan 0.000 0.466 314 N N 0.860 119.626 118.700 0.111 0.000 2.581 314 N HA 0.524 5.264 4.740 0.000 0.000 0.279 314 N C -0.552 175.058 175.510 0.167 0.000 1.124 314 N CA 0.647 53.694 53.050 -0.006 0.000 0.833 314 N CB 1.325 39.825 38.487 0.021 0.000 1.338 314 N HN 1.505 nan 8.380 nan 0.000 0.533 315 G N 0.475 109.385 108.800 0.183 0.000 2.781 315 G HA2 -0.142 3.818 3.960 0.000 0.000 0.683 315 G HA3 -0.142 3.818 3.960 0.000 0.000 0.683 315 G C 0.295 175.422 174.900 0.378 0.000 1.390 315 G CA -0.259 44.991 45.100 0.249 0.000 0.850 315 G HN 1.252 nan 8.290 nan 0.000 0.557 316 V N -1.507 118.553 119.914 0.243 0.000 3.477 316 V HA 0.681 4.801 4.120 0.000 0.000 0.297 316 V C 1.750 178.040 176.094 0.326 0.000 1.433 316 V CA 1.169 63.561 62.300 0.153 0.000 1.052 316 V CB -0.273 31.518 31.823 -0.054 0.000 0.895 316 V HN 2.993 nan 8.190 nan 0.000 0.438 317 G N 0.963 109.965 108.800 0.336 0.000 2.698 317 G HA2 -0.162 3.798 3.960 0.000 0.000 0.233 317 G HA3 -0.162 3.798 3.960 0.000 0.000 0.233 317 G C -0.316 174.710 174.900 0.210 0.000 1.352 317 G CA 0.245 45.553 45.100 0.346 0.000 0.879 317 G HN 0.548 nan 8.290 nan 0.000 0.567 318 Q N -0.160 119.759 119.800 0.199 0.000 2.286 318 Q HA 0.672 5.012 4.340 0.000 0.000 0.169 318 Q C 0.827 176.547 176.000 -0.467 0.000 1.082 318 Q CA 0.430 56.202 55.803 -0.051 0.000 1.101 318 Q CB 0.432 29.154 28.738 -0.027 0.000 1.877 318 Q HN 1.898 nan 8.270 nan 0.000 0.561 319 G N -1.388 106.798 108.800 -1.023 0.000 2.550 319 G HA2 0.309 4.269 3.960 0.000 0.000 0.293 319 G HA3 0.309 4.269 3.960 0.000 0.000 0.293 319 G C -0.033 174.065 174.900 -1.336 0.000 1.402 319 G CA -0.135 43.845 45.100 -1.867 0.000 0.784 319 G HN 0.351 nan 8.290 nan 0.000 0.482 320 S N -1.069 113.988 115.700 -1.072 0.000 2.355 320 S HA -0.040 4.430 4.470 0.000 0.000 0.222 320 S C 1.329 175.149 174.600 -1.300 0.000 1.031 320 S CA 1.972 59.582 58.200 -0.983 0.000 0.993 320 S CB -0.170 62.570 63.200 -0.767 0.000 0.859 320 S HN 0.606 nan 8.310 nan 0.000 0.453 321 W N 1.210 122.415 121.300 -0.157 0.000 2.782 321 W HA 0.330 4.990 4.660 0.000 0.000 0.268 321 W C 0.299 176.760 176.519 -0.097 0.000 1.043 321 W CA -0.542 56.760 57.345 -0.072 0.000 1.387 321 W CB 0.613 30.083 29.460 0.017 0.000 0.904 321 W HN 0.180 nan 8.180 nan 0.000 0.625 322 E N 0.541 120.717 120.200 -0.041 0.000 2.356 322 E HA 0.297 4.647 4.350 0.000 0.000 0.275 322 E C -0.659 175.813 176.600 -0.214 0.000 0.904 322 E CA -0.996 55.357 56.400 -0.078 0.000 0.757 322 E CB 0.820 30.505 29.700 -0.025 0.000 1.232 322 E HN -0.279 nan 8.360 nan 0.000 0.442 323 N N 0.768 119.366 118.700 -0.170 0.000 2.412 323 N HA 0.186 4.926 4.740 0.000 0.000 0.254 323 N C 1.011 176.410 175.510 -0.185 0.000 1.232 323 N CA 1.705 54.642 53.050 -0.187 0.000 0.880 323 N CB 0.933 39.369 38.487 -0.085 0.000 1.076 323 N HN 0.961 nan 8.380 nan 0.000 0.458 324 G N -0.257 108.423 108.800 -0.200 0.000 2.179 324 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 324 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 324 G C -0.310 174.489 174.900 -0.169 0.000 0.977 324 G CA 0.321 45.336 45.100 -0.141 0.000 0.641 324 G HN 0.513 nan 8.290 nan 0.000 0.533 325 V N -0.264 119.455 119.914 -0.326 0.000 2.531 325 V HA 0.758 4.878 4.120 0.000 0.000 0.301 325 V C -0.682 175.208 176.094 -0.341 0.000 1.034 325 V CA -0.861 61.342 62.300 -0.161 0.000 0.865 325 V CB 1.481 33.227 31.823 -0.127 0.000 0.995 325 V HN 0.310 nan 8.190 nan 0.000 0.424 326 W N 1.450 122.820 121.300 0.118 0.000 2.702 326 W HA 0.555 5.215 4.660 0.000 0.000 0.331 326 W C -0.234 176.374 176.519 0.148 0.000 1.049 326 W CA -0.619 56.771 57.345 0.075 0.000 1.230 326 W CB 1.105 30.586 29.460 0.036 0.000 1.408 326 W HN 0.427 nan 8.180 nan 0.000 0.492 327 D N 1.466 122.066 120.400 0.334 0.000 2.455 327 D HA -0.117 4.523 4.640 0.000 0.000 0.241 327 D C 0.830 177.276 176.300 0.243 0.000 1.138 327 D CA 0.163 54.353 54.000 0.317 0.000 0.877 327 D CB 0.575 41.541 40.800 0.277 0.000 1.187 327 D HN 0.478 nan 8.370 nan 0.000 0.451 328 Y N 3.363 123.745 120.300 0.136 0.000 2.274 328 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 328 Y C 1.917 177.810 175.900 -0.012 0.000 1.145 328 Y CA 1.725 59.835 58.100 0.018 0.000 1.203 328 Y CB 0.054 38.556 38.460 0.070 0.000 0.984 328 Y HN 0.408 nan 8.280 nan 0.000 0.533 329 K N -0.201 120.118 120.400 -0.134 0.000 2.442 329 K HA 0.061 4.381 4.320 0.000 0.000 0.198 329 K C 1.615 178.090 176.600 -0.209 0.000 1.042 329 K CA 1.108 57.248 56.287 -0.245 0.000 0.958 329 K CB -0.317 32.151 32.500 -0.055 0.000 0.766 329 K HN 0.278 nan 8.250 nan 0.000 0.474 330 A N 1.171 123.909 122.820 -0.138 0.000 2.308 330 A HA 0.299 4.619 4.320 0.000 0.000 0.217 330 A C 0.367 177.828 177.584 -0.205 0.000 1.216 330 A CA -0.377 51.597 52.037 -0.104 0.000 0.864 330 A CB 0.045 19.064 19.000 0.031 0.000 0.902 330 A HN 0.184 nan 8.150 nan 0.000 0.499 331 L N 1.031 122.047 121.223 -0.346 0.000 2.342 331 L HA 0.445 4.785 4.340 0.000 0.000 0.271 331 L C -2.393 174.280 176.870 -0.327 0.000 1.008 331 L CA -2.431 52.146 54.840 -0.439 0.000 0.818 331 L CB 2.105 43.645 42.059 -0.865 0.000 1.296 331 L HN 0.013 nan 8.230 nan 0.000 0.427 332 P HA 0.151 nan 4.420 nan 0.000 0.277 332 P C -1.344 175.876 177.300 -0.133 0.000 1.240 332 P CA -0.545 62.500 63.100 -0.092 0.000 0.798 332 P CB 0.876 32.615 31.700 0.066 0.000 0.979 333 Q N 0.398 120.105 119.800 -0.155 0.000 2.368 333 Q HA 0.452 4.792 4.340 0.000 0.000 0.237 333 Q C 0.327 176.262 176.000 -0.109 0.000 0.987 333 Q CA -0.670 55.030 55.803 -0.172 0.000 0.896 333 Q CB 0.467 29.052 28.738 -0.256 0.000 1.241 333 Q HN 0.535 nan 8.270 nan 0.000 0.485 334 A N 0.623 123.381 122.820 -0.103 0.000 2.540 334 A HA 0.365 4.685 4.320 0.000 0.000 0.239 334 A C 1.188 178.730 177.584 -0.070 0.000 1.061 334 A CA 0.793 52.786 52.037 -0.074 0.000 0.758 334 A CB -0.704 18.254 19.000 -0.069 0.000 0.991 334 A HN 0.993 nan 8.150 nan 0.000 0.502 335 G N 0.464 109.233 108.800 -0.051 0.000 2.217 335 G HA2 0.155 4.115 3.960 0.000 0.000 0.246 335 G HA3 0.155 4.115 3.960 0.000 0.000 0.246 335 G C 0.539 175.418 174.900 -0.034 0.000 0.990 335 G CA 0.564 45.637 45.100 -0.045 0.000 0.627 335 G HN 2.220 nan 8.290 nan 0.000 0.522 336 A N -0.252 122.552 122.820 -0.026 0.000 2.295 336 A HA 0.848 5.168 4.320 0.000 0.000 0.318 336 A C 0.193 177.781 177.584 0.005 0.000 1.134 336 A CA 0.645 52.685 52.037 0.006 0.000 0.827 336 A CB 1.156 20.177 19.000 0.035 0.000 1.136 336 A HN 0.686 nan 8.150 nan 0.000 0.493 337 T N 1.670 116.235 114.554 0.018 0.000 2.829 337 T HA 0.381 4.731 4.350 0.000 0.000 0.280 337 T C -0.362 174.201 174.700 -0.228 0.000 0.999 337 T CA -0.340 61.703 62.100 -0.096 0.000 0.983 337 T CB 1.098 69.903 68.868 -0.106 0.000 0.968 337 T HN 0.687 nan 8.240 nan 0.000 0.446 338 E N 2.069 122.101 120.200 -0.280 0.000 2.343 338 E HA 0.265 4.615 4.350 0.000 0.000 0.269 338 E C -0.416 175.784 176.600 -0.666 0.000 1.047 338 E CA -0.567 55.643 56.400 -0.317 0.000 0.874 338 E CB 0.620 30.239 29.700 -0.136 0.000 1.033 338 E HN 0.547 nan 8.360 nan 0.000 0.409 339 H N 0.372 119.178 119.070 -0.440 0.000 2.806 339 H HA 0.402 4.958 4.556 0.000 0.000 0.367 339 H C -1.055 174.031 175.328 -0.403 0.000 1.136 339 H CA -0.675 55.080 56.048 -0.489 0.000 1.178 339 H CB 1.733 30.971 29.762 -0.873 0.000 1.718 339 H HN 0.161 nan 8.280 nan 0.000 0.540 340 V N 3.815 123.677 119.914 -0.087 0.000 2.588 340 V HA 0.258 4.378 4.120 0.000 0.000 0.304 340 V C -0.030 176.074 176.094 0.017 0.000 1.042 340 V CA -0.683 61.592 62.300 -0.043 0.000 0.877 340 V CB 2.267 34.065 31.823 -0.043 0.000 0.996 340 V HN 0.507 nan 8.190 nan 0.000 0.425 341 L N 7.262 128.500 121.223 0.026 0.000 2.371 341 L HA 0.343 4.683 4.340 0.000 0.000 0.262 341 L C -1.265 175.601 176.870 -0.007 0.000 1.054 341 L CA -1.447 53.405 54.840 0.021 0.000 0.924 341 L CB 1.719 43.782 42.059 0.006 0.000 1.295 341 L HN 0.474 nan 8.230 nan 0.000 0.441 342 P HA -0.194 nan 4.420 nan 0.000 0.217 342 P C 0.678 177.997 177.300 0.031 0.000 1.148 342 P CA 1.159 64.267 63.100 0.013 0.000 0.828 342 P CB 0.487 32.196 31.700 0.016 0.000 0.783 343 D N 0.265 120.678 120.400 0.022 0.000 2.149 343 D HA -0.130 4.511 4.640 0.000 0.000 0.198 343 D C 1.785 178.145 176.300 0.100 0.000 0.990 343 D CA 1.133 55.148 54.000 0.024 0.000 0.839 343 D CB -0.349 40.447 40.800 -0.006 0.000 0.948 343 D HN 0.409 nan 8.370 nan 0.000 0.460 344 I N -3.871 116.739 120.570 0.067 0.000 4.025 344 I HA 0.249 4.419 4.170 0.000 0.000 0.336 344 I C -0.039 176.069 176.117 -0.015 0.000 1.390 344 I CA -0.209 61.146 61.300 0.091 0.000 1.099 344 I CB -0.033 37.959 38.000 -0.012 0.000 1.049 344 I HN -0.236 nan 8.210 nan 0.000 0.394 345 M N 1.549 121.138 119.600 -0.018 0.000 2.253 345 M HA -0.184 4.296 4.480 0.000 0.000 0.195 345 M C -0.158 176.083 176.300 -0.099 0.000 0.512 345 M CA 0.791 56.048 55.300 -0.071 0.000 0.442 345 M CB -1.613 30.900 32.600 -0.146 0.000 1.189 345 M HN 0.683 nan 8.290 nan 0.000 0.923 346 A N 0.460 123.216 122.820 -0.107 0.000 2.498 346 A HA 0.949 5.269 4.320 0.000 0.000 0.298 346 A C -0.020 177.532 177.584 -0.054 0.000 1.075 346 A CA 0.126 52.091 52.037 -0.121 0.000 0.714 346 A CB 1.816 20.621 19.000 -0.324 0.000 1.299 346 A HN 0.653 nan 8.150 nan 0.000 0.407 347 S N -0.164 115.523 115.700 -0.020 0.000 2.627 347 S HA 0.947 5.417 4.470 0.000 0.000 0.283 347 S C -0.880 173.728 174.600 0.014 0.000 1.127 347 S CA -0.531 57.637 58.200 -0.053 0.000 0.863 347 S CB 1.450 64.536 63.200 -0.189 0.000 1.121 347 S HN 1.934 nan 8.310 nan 0.000 0.479 348 Y N -1.684 118.527 120.300 -0.149 0.000 2.677 348 Y HA 0.795 5.345 4.550 0.000 0.000 0.334 348 Y C -0.897 175.023 175.900 0.034 0.000 1.196 348 Y CA -0.918 57.119 58.100 -0.105 0.000 1.059 348 Y CB 0.638 39.156 38.460 0.097 0.000 1.315 348 Y HN 0.959 nan 8.280 nan 0.000 0.455 349 S N 1.080 116.958 115.700 0.298 0.000 2.537 349 S HA 0.776 5.246 4.470 0.000 0.000 0.301 349 S C -1.786 173.106 174.600 0.486 0.000 1.092 349 S CA -0.581 57.803 58.200 0.307 0.000 1.048 349 S CB 2.096 65.526 63.200 0.383 0.000 1.053 349 S HN 0.939 nan 8.310 nan 0.000 0.501 350 Y N 0.986 121.455 120.300 0.282 0.000 2.470 350 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 350 Y C -1.755 174.272 175.900 0.213 0.000 1.021 350 Y CA -0.984 57.292 58.100 0.293 0.000 1.025 350 Y CB 2.024 40.712 38.460 0.379 0.000 1.266 350 Y HN 0.850 nan 8.280 nan 0.000 0.448 351 D N 4.368 124.490 120.400 -0.463 0.000 2.461 351 D HA 0.415 5.055 4.640 0.000 0.000 0.240 351 D C 0.423 176.360 176.300 -0.605 0.000 1.094 351 D CA 0.229 54.036 54.000 -0.321 0.000 0.868 351 D CB 1.688 42.410 40.800 -0.129 0.000 1.062 351 D HN 0.789 nan 8.370 nan 0.000 0.530 352 A N 2.759 125.345 122.820 -0.390 0.000 2.019 352 A HA -0.163 4.157 4.320 0.000 0.000 0.219 352 A C 2.058 179.591 177.584 -0.085 0.000 1.164 352 A CA 2.150 54.080 52.037 -0.178 0.000 0.644 352 A CB -0.654 18.414 19.000 0.113 0.000 0.805 352 A HN 0.637 nan 8.150 nan 0.000 0.449 353 T N -0.601 113.908 114.554 -0.076 0.000 2.821 353 T HA -0.157 4.193 4.350 0.000 0.000 0.267 353 T C 1.213 175.891 174.700 -0.036 0.000 1.046 353 T CA 1.530 63.608 62.100 -0.037 0.000 1.139 353 T CB -0.449 68.399 68.868 -0.033 0.000 0.871 353 T HN 0.638 nan 8.240 nan 0.000 0.454 354 N N 0.521 119.184 118.700 -0.061 0.000 2.177 354 N HA 0.110 4.850 4.740 0.000 0.000 0.218 354 N C -0.107 175.419 175.510 0.025 0.000 1.182 354 N CA -0.299 52.737 53.050 -0.022 0.000 0.882 354 N CB -0.091 38.366 38.487 -0.049 0.000 1.052 354 N HN 0.533 nan 8.380 nan 0.000 0.519 355 K N -0.131 120.237 120.400 -0.053 0.000 3.096 355 K HA -0.211 4.109 4.320 0.000 0.000 0.266 355 K C -1.168 175.539 176.600 0.178 0.000 1.043 355 K CA 0.387 56.688 56.287 0.022 0.000 0.758 355 K CB -2.073 30.532 32.500 0.176 0.000 1.260 355 K HN 0.242 nan 8.250 nan 0.000 0.481 356 F N 1.338 121.206 119.950 -0.136 0.000 2.404 356 F HA 0.477 5.004 4.527 0.000 0.000 0.354 356 F C -0.215 175.645 175.800 0.100 0.000 1.122 356 F CA -1.501 56.507 58.000 0.013 0.000 1.080 356 F CB 0.952 39.927 39.000 -0.042 0.000 1.131 356 F HN 0.088 nan 8.300 nan 0.000 0.471 357 L N 7.402 128.581 121.223 -0.075 0.000 2.322 357 L HA 0.687 5.027 4.340 0.000 0.000 0.281 357 L C -1.386 175.434 176.870 -0.084 0.000 1.014 357 L CA -0.388 54.536 54.840 0.141 0.000 0.815 357 L CB 1.296 43.494 42.059 0.232 0.000 1.247 357 L HN 0.502 nan 8.230 nan 0.000 0.421 358 I N 3.553 124.197 120.570 0.124 0.000 2.478 358 I HA 0.311 4.481 4.170 0.000 0.000 0.287 358 I C -0.436 175.909 176.117 0.381 0.000 1.042 358 I CA -0.556 60.844 61.300 0.167 0.000 1.067 358 I CB 2.028 40.112 38.000 0.140 0.000 1.233 358 I HN 0.592 nan 8.210 nan 0.000 0.431 359 S N 7.064 122.966 115.700 0.338 0.000 2.410 359 S HA 0.608 5.078 4.470 0.000 0.000 0.304 359 S C -0.976 173.820 174.600 0.327 0.000 1.095 359 S CA -0.261 58.122 58.200 0.305 0.000 1.089 359 S CB -0.070 63.296 63.200 0.278 0.000 0.968 359 S HN 0.481 nan 8.310 nan 0.000 0.480 360 Y N 0.978 121.379 120.300 0.170 0.000 2.638 360 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 360 Y C -1.254 174.696 175.900 0.084 0.000 1.155 360 Y CA -1.514 56.645 58.100 0.099 0.000 1.046 360 Y CB 0.429 38.989 38.460 0.168 0.000 1.303 360 Y HN 0.264 nan 8.280 nan 0.000 0.460 361 D N 2.263 122.718 120.400 0.090 0.000 2.210 361 D HA 0.222 4.862 4.640 0.000 0.000 0.249 361 D C -0.509 175.814 176.300 0.038 0.000 1.078 361 D CA -0.089 53.897 54.000 -0.023 0.000 0.875 361 D CB 1.107 41.887 40.800 -0.033 0.000 1.175 361 D HN 0.713 nan 8.370 nan 0.000 0.440 362 N N 1.204 119.911 118.700 0.012 0.000 2.530 362 N HA 0.385 5.125 4.740 0.000 0.000 0.283 362 N C -2.365 173.181 175.510 0.060 0.000 1.238 362 N CA -1.643 51.494 53.050 0.145 0.000 0.971 362 N CB -0.160 38.420 38.487 0.156 0.000 1.195 362 N HN -0.104 nan 8.380 nan 0.000 0.583 363 P HA -0.172 nan 4.420 nan 0.000 0.218 363 P C 1.331 178.660 177.300 0.049 0.000 1.148 363 P CA 1.595 64.739 63.100 0.073 0.000 0.822 363 P CB 0.212 31.973 31.700 0.102 0.000 0.784 364 Q N -0.212 119.612 119.800 0.040 0.000 2.084 364 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 364 Q C 1.836 177.845 176.000 0.016 0.000 0.978 364 Q CA 1.561 57.379 55.803 0.025 0.000 0.844 364 Q CB -0.483 28.262 28.738 0.012 0.000 0.898 364 Q HN 0.030 nan 8.270 nan 0.000 0.426 365 V N 0.972 120.888 119.914 0.003 0.000 2.427 365 V HA -0.233 3.887 4.120 0.000 0.000 0.248 365 V C 2.351 178.450 176.094 0.009 0.000 1.051 365 V CA 1.605 63.900 62.300 -0.009 0.000 1.048 365 V CB -0.931 30.872 31.823 -0.033 0.000 0.666 365 V HN 0.522 nan 8.190 nan 0.000 0.456 366 A N 0.305 123.141 122.820 0.027 0.000 1.902 366 A HA -0.225 4.095 4.320 0.000 0.000 0.217 366 A C 2.109 179.731 177.584 0.064 0.000 1.181 366 A CA 1.952 54.027 52.037 0.063 0.000 0.623 366 A CB -0.603 18.444 19.000 0.079 0.000 0.818 366 A HN 0.583 nan 8.150 nan 0.000 0.443 367 N N 0.141 118.871 118.700 0.051 0.000 2.120 367 N HA -0.086 4.654 4.740 0.000 0.000 0.188 367 N C 1.741 177.279 175.510 0.047 0.000 1.024 367 N CA 1.369 54.449 53.050 0.049 0.000 0.852 367 N CB -0.443 38.070 38.487 0.042 0.000 1.003 367 N HN 0.504 nan 8.380 nan 0.000 0.424 368 L N 1.292 122.538 121.223 0.039 0.000 2.012 368 L HA -0.154 4.186 4.340 0.000 0.000 0.210 368 L C 2.205 179.108 176.870 0.055 0.000 1.073 368 L CA 1.287 56.153 54.840 0.043 0.000 0.748 368 L CB -0.291 41.781 42.059 0.021 0.000 0.891 368 L HN 0.118 nan 8.230 nan 0.000 0.431 369 K N -0.620 119.798 120.400 0.031 0.000 2.211 369 K HA -0.079 4.241 4.320 0.000 0.000 0.203 369 K C 2.250 178.905 176.600 0.091 0.000 1.050 369 K CA 1.148 57.463 56.287 0.047 0.000 0.945 369 K CB -0.023 32.478 32.500 0.002 0.000 0.732 369 K HN 0.174 nan 8.250 nan 0.000 0.451 370 S N 0.385 116.120 115.700 0.058 0.000 2.368 370 S HA -0.091 4.379 4.470 0.000 0.000 0.224 370 S C 2.074 176.689 174.600 0.025 0.000 1.029 370 S CA 1.308 59.520 58.200 0.019 0.000 0.988 370 S CB -0.304 62.909 63.200 0.022 0.000 0.838 370 S HN 0.566 nan 8.310 nan 0.000 0.462 371 G N -0.058 108.782 108.800 0.067 0.000 2.422 371 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 371 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 371 G C 1.248 176.222 174.900 0.122 0.000 1.146 371 G CA 0.670 45.818 45.100 0.081 0.000 0.769 371 G HN 0.520 nan 8.290 nan 0.000 0.547 372 Y N 1.204 121.506 120.300 0.002 0.000 2.145 372 Y HA -0.067 4.483 4.550 0.000 0.000 0.286 372 Y C 2.595 178.490 175.900 -0.008 0.000 1.145 372 Y CA 1.264 59.364 58.100 0.001 0.000 1.148 372 Y CB -0.254 38.184 38.460 -0.038 0.000 0.981 372 Y HN 0.175 nan 8.280 nan 0.000 0.507 373 I N 0.186 120.775 120.570 0.032 0.000 2.163 373 I HA -0.382 3.788 4.170 0.000 0.000 0.243 373 I C 2.323 178.411 176.117 -0.048 0.000 1.085 373 I CA 1.863 63.118 61.300 -0.075 0.000 1.347 373 I CB -0.360 37.572 38.000 -0.113 0.000 1.044 373 I HN 0.196 nan 8.210 nan 0.000 0.408 374 K N -0.170 120.218 120.400 -0.020 0.000 2.057 374 K HA -0.147 4.173 4.320 0.000 0.000 0.206 374 K C 2.351 178.975 176.600 0.041 0.000 1.050 374 K CA 1.550 57.880 56.287 0.071 0.000 0.935 374 K CB -0.281 32.258 32.500 0.063 0.000 0.715 374 K HN 0.161 nan 8.250 nan 0.000 0.439 375 S N 0.939 116.635 115.700 -0.005 0.000 2.356 375 S HA -0.105 4.365 4.470 0.000 0.000 0.223 375 S C 1.699 176.253 174.600 -0.077 0.000 1.032 375 S CA 1.093 59.281 58.200 -0.021 0.000 1.005 375 S CB -0.038 63.165 63.200 0.005 0.000 0.867 375 S HN 0.107 nan 8.310 nan 0.000 0.449 376 L N 1.315 122.421 121.223 -0.195 0.000 2.554 376 L HA 0.333 4.673 4.340 0.000 0.000 0.226 376 L C 1.544 178.352 176.870 -0.105 0.000 1.137 376 L CA 0.913 55.628 54.840 -0.208 0.000 0.863 376 L CB -0.788 41.016 42.059 -0.424 0.000 0.985 376 L HN 0.509 nan 8.230 nan 0.000 0.451 377 G N 0.064 108.844 108.800 -0.034 0.000 2.272 377 G HA2 -0.270 3.690 3.960 0.000 0.000 0.280 377 G HA3 -0.270 3.690 3.960 0.000 0.000 0.280 377 G C 0.346 175.264 174.900 0.030 0.000 1.067 377 G CA 0.138 45.254 45.100 0.027 0.000 0.902 377 G HN 0.262 nan 8.290 nan 0.000 0.500 378 L N -0.895 120.349 121.223 0.034 0.000 2.476 378 L HA 0.458 4.798 4.340 0.000 0.000 0.255 378 L C 2.021 178.957 176.870 0.110 0.000 1.218 378 L CA 0.182 55.033 54.840 0.019 0.000 0.819 378 L CB 0.339 42.374 42.059 -0.039 0.000 1.119 378 L HN 0.207 nan 8.230 nan 0.000 0.485 379 G N -0.609 108.219 108.800 0.046 0.000 2.848 379 G HA2 0.386 4.346 3.960 0.000 0.000 0.208 379 G HA3 0.386 4.346 3.960 0.000 0.000 0.208 379 G C 0.572 175.508 174.900 0.060 0.000 1.152 379 G CA 0.679 45.797 45.100 0.030 0.000 0.789 379 G HN 1.004 nan 8.290 nan 0.000 0.531 380 G N -1.543 107.314 108.800 0.095 0.000 2.278 380 G HA2 0.525 4.485 3.960 0.000 0.000 0.265 380 G HA3 0.525 4.485 3.960 0.000 0.000 0.265 380 G C -1.047 173.770 174.900 -0.139 0.000 1.329 380 G CA -0.228 44.884 45.100 0.020 0.000 1.017 380 G HN 1.163 nan 8.290 nan 0.000 0.472 381 A N -0.451 122.225 122.820 -0.240 0.000 2.401 381 A HA 0.900 5.220 4.320 0.000 0.000 0.310 381 A C -0.238 176.998 177.584 -0.580 0.000 1.075 381 A CA -0.220 51.515 52.037 -0.503 0.000 0.746 381 A CB 1.894 20.447 19.000 -0.745 0.000 1.277 381 A HN 1.761 nan 8.150 nan 0.000 0.425 382 M N 2.326 121.566 119.600 -0.599 0.000 2.518 382 M HA 0.575 5.055 4.480 0.000 0.000 0.300 382 M C -2.258 173.869 176.300 -0.288 0.000 1.175 382 M CA -0.491 54.668 55.300 -0.235 0.000 0.890 382 M CB 1.633 34.290 32.600 0.094 0.000 1.710 382 M HN 0.787 nan 8.290 nan 0.000 0.453 383 W N 3.215 124.709 121.300 0.324 0.000 2.915 383 W HA 0.402 5.062 4.660 0.000 0.000 0.337 383 W C -1.305 175.480 176.519 0.444 0.000 1.102 383 W CA -0.679 56.870 57.345 0.339 0.000 1.224 383 W CB 1.634 31.207 29.460 0.188 0.000 1.416 383 W HN 0.693 nan 8.180 nan 0.000 0.503 384 W N 5.269 126.843 121.300 0.457 0.000 2.411 384 W HA 0.340 5.000 4.660 0.000 0.000 0.317 384 W C -1.262 175.426 176.519 0.282 0.000 1.030 384 W CA -0.482 57.035 57.345 0.287 0.000 1.239 384 W CB 1.480 30.956 29.460 0.026 0.000 1.304 384 W HN 0.566 nan 8.180 nan 0.000 0.437 385 D N 0.871 121.126 120.400 -0.240 0.000 2.566 385 D HA 0.307 4.947 4.640 0.000 0.000 0.254 385 D C 0.937 177.062 176.300 -0.292 0.000 1.090 385 D CA -0.424 53.196 54.000 -0.634 0.000 1.034 385 D CB 1.532 41.457 40.800 -1.459 0.000 1.434 385 D HN 0.059 nan 8.370 nan 0.000 0.509 386 S N -0.227 115.319 115.700 -0.256 0.000 2.440 386 S HA -0.236 4.234 4.470 0.000 0.000 0.238 386 S C 1.783 176.116 174.600 -0.445 0.000 1.010 386 S CA 1.267 59.380 58.200 -0.145 0.000 0.972 386 S CB -0.993 62.302 63.200 0.159 0.000 0.774 386 S HN 0.590 nan 8.310 nan 0.000 0.501 387 S N 1.634 116.873 115.700 -0.768 0.000 2.515 387 S HA 0.023 4.493 4.470 0.000 0.000 0.231 387 S C 1.575 175.930 174.600 -0.408 0.000 0.987 387 S CA 0.614 58.176 58.200 -1.063 0.000 0.936 387 S CB -0.600 62.121 63.200 -0.800 0.000 0.766 387 S HN 0.770 nan 8.310 nan 0.000 0.528 388 S N -0.187 115.404 115.700 -0.182 0.000 2.593 388 S HA 0.286 4.756 4.470 0.000 0.000 0.236 388 S C -0.189 174.485 174.600 0.122 0.000 0.991 388 S CA -0.597 57.628 58.200 0.042 0.000 0.963 388 S CB -0.154 63.144 63.200 0.165 0.000 0.865 388 S HN 0.367 nan 8.310 nan 0.000 0.488 389 D N 2.297 122.733 120.400 0.061 0.000 2.354 389 D HA 0.341 4.981 4.640 0.000 0.000 0.247 389 D C 0.002 176.379 176.300 0.128 0.000 1.138 389 D CA -0.233 53.857 54.000 0.151 0.000 0.958 389 D CB 0.934 41.734 40.800 -0.001 0.000 1.144 389 D HN 0.165 nan 8.370 nan 0.000 0.458 390 K N -0.187 120.326 120.400 0.189 0.000 2.117 390 K HA 0.356 4.676 4.320 0.000 0.000 0.240 390 K C 0.269 176.903 176.600 0.057 0.000 1.031 390 K CA -0.508 55.810 56.287 0.052 0.000 0.909 390 K CB 0.690 33.194 32.500 0.008 0.000 1.097 390 K HN 0.568 nan 8.250 nan 0.000 0.492 391 T N -2.273 112.300 114.554 0.031 0.000 2.937 391 T HA 0.624 4.974 4.350 0.000 0.000 0.283 391 T C 0.740 175.456 174.700 0.026 0.000 1.012 391 T CA -0.209 61.907 62.100 0.027 0.000 0.997 391 T CB 1.389 70.272 68.868 0.025 0.000 1.136 391 T HN 0.824 nan 8.240 nan 0.000 0.551 392 G N 1.181 109.993 108.800 0.020 0.000 2.552 392 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 392 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 392 G C 0.922 175.836 174.900 0.024 0.000 1.234 392 G CA 0.829 45.940 45.100 0.019 0.000 0.944 392 G HN 1.991 nan 8.290 nan 0.000 0.568 393 S N -0.313 115.402 115.700 0.026 0.000 2.607 393 S HA 0.168 4.638 4.470 0.000 0.000 0.224 393 S C 1.091 175.721 174.600 0.050 0.000 0.969 393 S CA 1.491 59.710 58.200 0.032 0.000 0.927 393 S CB 0.313 63.530 63.200 0.027 0.000 0.772 393 S HN 0.502 nan 8.310 nan 0.000 0.533 394 D N 1.797 122.234 120.400 0.063 0.000 2.350 394 D HA 0.139 4.779 4.640 0.000 0.000 0.213 394 D C 0.553 176.955 176.300 0.170 0.000 1.031 394 D CA 0.184 54.250 54.000 0.110 0.000 0.861 394 D CB 0.266 41.117 40.800 0.083 0.000 0.926 394 D HN 0.441 nan 8.370 nan 0.000 0.520 395 S N 0.562 116.321 115.700 0.098 0.000 2.537 395 S HA 0.057 4.528 4.470 0.000 0.000 0.286 395 S C 1.531 176.133 174.600 0.004 0.000 1.299 395 S CA -0.409 57.830 58.200 0.064 0.000 1.067 395 S CB 0.406 63.599 63.200 -0.012 0.000 0.864 395 S HN 0.111 nan 8.310 nan 0.000 0.494 396 L N 5.371 126.550 121.223 -0.074 0.000 2.109 396 L HA -0.052 4.288 4.340 0.000 0.000 0.207 396 L C 2.230 178.965 176.870 -0.225 0.000 1.086 396 L CA 0.982 55.735 54.840 -0.145 0.000 0.760 396 L CB -0.440 41.467 42.059 -0.254 0.000 0.910 396 L HN 0.734 nan 8.230 nan 0.000 0.437 397 I N -0.264 119.967 120.570 -0.565 0.000 2.179 397 I HA -0.282 3.888 4.170 0.000 0.000 0.242 397 I C 2.494 178.462 176.117 -0.248 0.000 1.088 397 I CA 1.604 62.380 61.300 -0.873 0.000 1.357 397 I CB -0.504 36.927 38.000 -0.948 0.000 1.051 397 I HN 0.259 nan 8.210 nan 0.000 0.409 398 T N -0.043 114.430 114.554 -0.136 0.000 2.788 398 T HA -0.149 4.201 4.350 0.000 0.000 0.268 398 T C 1.889 176.604 174.700 0.026 0.000 1.044 398 T CA 1.900 63.987 62.100 -0.021 0.000 1.139 398 T CB -0.318 68.542 68.868 -0.013 0.000 0.867 398 T HN 0.370 nan 8.240 nan 0.000 0.454 399 T N 1.885 116.454 114.554 0.025 0.000 2.708 399 T HA -0.089 4.261 4.350 0.000 0.000 0.266 399 T C 2.185 176.942 174.700 0.095 0.000 1.037 399 T CA 1.112 63.246 62.100 0.057 0.000 1.146 399 T CB -0.555 68.347 68.868 0.057 0.000 0.865 399 T HN 0.152 nan 8.240 nan 0.000 0.435 400 V N 1.132 121.142 119.914 0.160 0.000 2.261 400 V HA -0.146 3.974 4.120 0.000 0.000 0.246 400 V C 2.688 178.906 176.094 0.207 0.000 1.047 400 V CA 1.282 63.720 62.300 0.230 0.000 1.015 400 V CB -0.798 31.314 31.823 0.481 0.000 0.642 400 V HN 0.292 nan 8.190 nan 0.000 0.446 401 V N 0.892 120.963 119.914 0.260 0.000 2.282 401 V HA -0.305 3.815 4.120 0.000 0.000 0.249 401 V C 2.340 178.509 176.094 0.125 0.000 1.057 401 V CA 2.421 64.888 62.300 0.277 0.000 1.032 401 V CB -0.846 31.165 31.823 0.312 0.000 0.645 401 V HN 0.590 nan 8.190 nan 0.000 0.447 402 N N 0.121 118.867 118.700 0.077 0.000 2.270 402 N HA -0.053 4.687 4.740 0.000 0.000 0.181 402 N C 1.842 177.375 175.510 0.038 0.000 1.016 402 N CA 1.472 54.542 53.050 0.034 0.000 0.870 402 N CB -0.413 38.090 38.487 0.026 0.000 0.979 402 N HN 0.502 nan 8.380 nan 0.000 0.431 403 A N 0.959 123.809 122.820 0.051 0.000 1.972 403 A HA -0.012 4.308 4.320 0.000 0.000 0.219 403 A C 2.159 179.754 177.584 0.019 0.000 1.169 403 A CA 0.795 52.855 52.037 0.038 0.000 0.635 403 A CB -0.530 18.497 19.000 0.047 0.000 0.810 403 A HN 0.220 nan 8.150 nan 0.000 0.446 404 L N -1.798 119.429 121.223 0.007 0.000 2.554 404 L HA 0.172 4.512 4.340 0.000 0.000 0.226 404 L C 1.647 178.551 176.870 0.056 0.000 1.137 404 L CA 0.675 55.483 54.840 -0.054 0.000 0.863 404 L CB -0.012 41.928 42.059 -0.197 0.000 0.985 404 L HN 0.594 nan 8.230 nan 0.000 0.451 405 G N -1.142 107.688 108.800 0.050 0.000 2.227 405 G HA2 0.080 4.040 3.960 0.000 0.000 0.168 405 G HA3 0.080 4.040 3.960 0.000 0.000 0.168 405 G C 0.494 175.393 174.900 -0.003 0.000 1.006 405 G CA -0.352 44.778 45.100 0.049 0.000 0.684 405 G HN 0.711 nan 8.290 nan 0.000 0.489 406 G N -1.402 107.374 108.800 -0.040 0.000 2.661 406 G HA2 0.306 4.266 3.960 0.000 0.000 0.685 406 G HA3 0.306 4.266 3.960 0.000 0.000 0.685 406 G C 0.946 175.608 174.900 -0.396 0.000 1.298 406 G CA 0.861 45.873 45.100 -0.147 0.000 0.855 406 G HN 1.809 nan 8.290 nan 0.000 0.560 407 T N -2.059 112.149 114.554 -0.577 0.000 2.977 407 T HA 0.137 4.487 4.350 0.000 0.000 0.271 407 T C 2.475 176.764 174.700 -0.685 0.000 1.105 407 T CA 1.912 63.310 62.100 -1.170 0.000 1.116 407 T CB -0.271 68.191 68.868 -0.677 0.000 0.878 407 T HN 1.960 nan 8.240 nan 0.000 0.509 408 G N 1.566 110.176 108.800 -0.316 0.000 2.471 408 G HA2 -0.028 3.932 3.960 0.000 0.000 0.219 408 G HA3 -0.028 3.932 3.960 0.000 0.000 0.219 408 G C 1.458 176.326 174.900 -0.053 0.000 1.125 408 G CA 0.863 45.881 45.100 -0.136 0.000 0.775 408 G HN 0.776 nan 8.290 nan 0.000 0.548 409 V N -3.130 116.769 119.914 -0.025 0.000 3.596 409 V HA 0.443 4.563 4.120 0.000 0.000 0.289 409 V C 0.407 176.670 176.094 0.283 0.000 1.336 409 V CA -1.081 61.293 62.300 0.124 0.000 1.137 409 V CB -0.953 31.008 31.823 0.231 0.000 0.966 409 V HN -0.043 nan 8.190 nan 0.000 0.428 410 F N 2.309 122.322 119.950 0.106 0.000 2.459 410 F HA 0.379 4.906 4.527 0.000 0.000 0.346 410 F C 1.008 176.833 175.800 0.042 0.000 1.128 410 F CA -1.503 56.558 58.000 0.102 0.000 1.268 410 F CB 0.480 39.531 39.000 0.086 0.000 1.161 410 F HN 0.313 nan 8.300 nan 0.000 0.583 411 E N 2.346 122.670 120.200 0.207 0.000 2.414 411 E HA -0.023 4.327 4.350 0.000 0.000 0.263 411 E C -0.955 175.714 176.600 0.115 0.000 1.000 411 E CA -0.358 56.101 56.400 0.097 0.000 0.914 411 E CB 0.499 30.227 29.700 0.047 0.000 0.948 411 E HN 0.381 nan 8.360 nan 0.000 0.444 412 Q N 2.480 122.328 119.800 0.081 0.000 2.333 412 Q HA 0.303 4.643 4.340 0.000 0.000 0.265 412 Q C -1.178 174.850 176.000 0.047 0.000 0.989 412 Q CA -0.545 55.298 55.803 0.067 0.000 0.842 412 Q CB 1.851 30.622 28.738 0.054 0.000 1.262 412 Q HN 0.550 nan 8.270 nan 0.000 0.451 413 S N 1.297 117.020 115.700 0.038 0.000 2.689 413 S HA 0.248 4.718 4.470 0.000 0.000 0.274 413 S C -0.690 173.921 174.600 0.018 0.000 1.176 413 S CA -0.879 57.343 58.200 0.037 0.000 1.014 413 S CB 1.633 64.877 63.200 0.074 0.000 1.071 413 S HN 0.533 nan 8.310 nan 0.000 0.478 414 Q N 2.627 122.433 119.800 0.010 0.000 2.337 414 Q HA 0.244 4.584 4.340 0.000 0.000 0.270 414 Q C 0.459 176.461 176.000 0.003 0.000 1.002 414 Q CA -0.223 55.580 55.803 -0.001 0.000 0.888 414 Q CB 0.487 29.220 28.738 -0.008 0.000 1.222 414 Q HN 0.820 nan 8.270 nan 0.000 0.400 415 N N 1.698 120.401 118.700 0.005 0.000 2.327 415 N HA 0.085 4.825 4.740 0.000 0.000 0.257 415 N C -1.011 174.531 175.510 0.053 0.000 1.281 415 N CA -0.478 52.595 53.050 0.040 0.000 0.942 415 N CB 0.530 39.036 38.487 0.032 0.000 1.199 415 N HN 0.510 nan 8.380 nan 0.000 0.532 416 E N -0.881 119.405 120.200 0.143 0.000 2.151 416 E HA 0.333 4.683 4.350 0.000 0.000 0.275 416 E C -0.446 176.301 176.600 0.246 0.000 0.936 416 E CA -0.332 56.157 56.400 0.147 0.000 0.777 416 E CB 0.675 30.521 29.700 0.244 0.000 1.108 416 E HN 0.658 nan 8.360 nan 0.000 0.401 417 L N 2.561 123.875 121.223 0.151 0.000 2.701 417 L HA 0.352 4.692 4.340 0.000 0.000 0.238 417 L C 0.096 177.179 176.870 0.355 0.000 1.106 417 L CA -0.106 54.899 54.840 0.275 0.000 0.898 417 L CB 0.483 42.592 42.059 0.082 0.000 1.188 417 L HN 0.492 nan 8.230 nan 0.000 0.508 418 D N -0.333 120.086 120.400 0.032 0.000 2.280 418 D HA 0.215 4.855 4.640 0.000 0.000 0.236 418 D C -1.138 174.951 176.300 -0.352 0.000 1.082 418 D CA -0.162 53.819 54.000 -0.032 0.000 0.834 418 D CB 0.639 41.413 40.800 -0.044 0.000 1.100 418 D HN -0.066 nan 8.370 nan 0.000 0.486 419 Y N 4.812 125.177 120.300 0.109 0.000 2.584 419 Y HA 0.260 4.810 4.550 0.000 0.000 0.358 419 Y C -1.560 174.371 175.900 0.052 0.000 1.028 419 Y CA -1.592 56.570 58.100 0.102 0.000 1.148 419 Y CB 1.599 40.073 38.460 0.024 0.000 1.126 419 Y HN 0.419 nan 8.280 nan 0.000 0.658 420 P HA -0.146 nan 4.420 nan 0.000 0.222 420 P C 0.794 178.127 177.300 0.055 0.000 1.147 420 P CA 1.365 64.495 63.100 0.049 0.000 0.790 420 P CB 0.402 32.108 31.700 0.009 0.000 0.780 421 V N -3.838 116.136 119.914 0.100 0.000 3.214 421 V HA 0.297 4.417 4.120 0.000 0.000 0.330 421 V C 0.821 176.938 176.094 0.038 0.000 1.403 421 V CA -0.600 61.743 62.300 0.072 0.000 1.143 421 V CB -0.701 31.183 31.823 0.101 0.000 1.098 421 V HN -0.008 nan 8.190 nan 0.000 0.463 422 S N 1.740 117.465 115.700 0.042 0.000 2.549 422 S HA 0.102 4.572 4.470 0.000 0.000 0.283 422 S C 1.379 175.892 174.600 -0.145 0.000 1.320 422 S CA 0.453 58.628 58.200 -0.041 0.000 1.058 422 S CB 1.186 64.378 63.200 -0.012 0.000 0.882 422 S HN 0.823 nan 8.310 nan 0.000 0.498 423 Q N 3.230 122.841 119.800 -0.314 0.000 2.436 423 Q HA -0.039 4.301 4.340 0.000 0.000 0.209 423 Q C -0.697 175.027 176.000 -0.460 0.000 0.965 423 Q CA 1.024 56.579 55.803 -0.413 0.000 0.910 423 Q CB -0.267 28.127 28.738 -0.573 0.000 0.980 423 Q HN 0.745 nan 8.270 nan 0.000 0.491 424 Y N 2.303 122.516 120.300 -0.145 0.000 2.425 424 Y HA 0.137 4.687 4.550 0.000 0.000 0.347 424 Y C 0.594 176.385 175.900 -0.181 0.000 0.976 424 Y CA -1.134 56.852 58.100 -0.189 0.000 1.190 424 Y CB 0.908 39.203 38.460 -0.274 0.000 1.136 424 Y HN 0.029 nan 8.280 nan 0.000 0.517 425 D N 1.717 122.108 120.400 -0.016 0.000 2.104 425 D HA -0.225 4.416 4.640 0.000 0.000 0.194 425 D C 1.621 177.875 176.300 -0.077 0.000 0.994 425 D CA 1.839 55.812 54.000 -0.046 0.000 0.830 425 D CB -0.056 40.724 40.800 -0.033 0.000 0.959 425 D HN 0.649 nan 8.370 nan 0.000 0.452 426 N N 1.459 120.085 118.700 -0.123 0.000 2.084 426 N HA -0.160 4.580 4.740 0.000 0.000 0.190 426 N C 2.121 177.502 175.510 -0.216 0.000 1.030 426 N CA 0.713 53.660 53.050 -0.170 0.000 0.849 426 N CB -1.072 37.265 38.487 -0.250 0.000 1.012 426 N HN 0.276 nan 8.380 nan 0.000 0.423 427 L N 0.153 121.200 121.223 -0.294 0.000 2.093 427 L HA 0.036 4.376 4.340 0.000 0.000 0.208 427 L C 2.867 179.555 176.870 -0.304 0.000 1.085 427 L CA 0.937 55.494 54.840 -0.472 0.000 0.755 427 L CB -0.195 41.519 42.059 -0.576 0.000 0.904 427 L HN 0.133 nan 8.230 nan 0.000 0.435 428 R N 0.075 120.489 120.500 -0.144 0.000 2.120 428 R HA -0.157 4.183 4.340 0.000 0.000 0.234 428 R C 0.919 177.201 176.300 -0.029 0.000 1.123 428 R CA 1.830 57.901 56.100 -0.049 0.000 0.975 428 R CB -0.215 30.067 30.300 -0.030 0.000 0.866 428 R HN 0.503 nan 8.270 nan 0.000 0.446 429 N N -0.862 117.807 118.700 -0.051 0.000 2.327 429 N HA 0.130 4.870 4.740 0.000 0.000 0.231 429 N C 0.087 175.597 175.510 -0.001 0.000 1.130 429 N CA 0.410 53.447 53.050 -0.020 0.000 0.845 429 N CB 1.253 39.725 38.487 -0.025 0.000 1.073 429 N HN 0.374 nan 8.380 nan 0.000 0.496 430 G N 1.136 109.943 108.800 0.013 0.000 2.148 430 G HA2 -0.361 3.599 3.960 0.000 0.000 0.254 430 G HA3 -0.361 3.599 3.960 0.000 0.000 0.254 430 G C 0.445 175.437 174.900 0.153 0.000 0.981 430 G CA 0.264 45.442 45.100 0.130 0.000 0.670 430 G HN 0.373 nan 8.290 nan 0.000 0.528 431 M N -0.864 118.732 119.600 -0.007 0.000 2.399 431 M HA -0.195 4.285 4.480 0.000 0.000 0.191 431 M C 1.455 177.767 176.300 0.020 0.000 0.732 431 M CA 1.294 56.584 55.300 -0.017 0.000 0.512 431 M CB -1.191 31.450 32.600 0.068 0.000 1.191 431 M HN 0.450 nan 8.290 nan 0.000 0.894 432 Q N -0.829 118.972 119.800 0.002 0.000 2.124 432 Q HA 0.046 4.386 4.340 0.000 0.000 0.202 432 Q C 1.116 177.114 176.000 -0.003 0.000 0.977 432 Q CA 2.015 57.821 55.803 0.005 0.000 0.850 432 Q CB -0.166 28.573 28.738 0.002 0.000 0.901 432 Q HN 0.900 nan 8.270 nan 0.000 0.429 433 T N 0.000 114.547 114.554 -0.011 0.000 3.816 433 T HA 0.000 4.350 4.350 0.000 0.000 0.228 433 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 433 T CB 0.000 68.870 68.868 0.004 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658