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 2z06_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVLFIGDVM AEPGLRAVGL HLPDIRDRYD LVIANGENAA RGKGLDRRSY DATA SEQUENCE RLLREAGVDL VSLGNHAWDH KEVYALLESE PVVRPLNYPP GTPGKGFWRL DATA SEQUENCE EVGGESLLFV QVMGRIFMDP LDDPFRALDR LLEEEKADYV LVEVHAEATS DATA SEQUENCE EKMALAHYLD GRASAVLGTH THVPTLDATR LPKGTLYQTD VGMTGTYHSI DATA SEQUENCE IGGEVETFLA RFLTGRPQPF RAAQGKARFH ATELVFEGGR PVAISPYVWE DATA SEQUENCE EP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.694 32.600 0.157 0.000 1.302 2 R N 3.704 124.183 120.500 -0.035 0.000 2.246 2 R HA 0.704 5.044 4.340 0.001 0.000 0.332 2 R C -1.227 175.096 176.300 0.038 0.000 0.974 2 R CA -0.755 55.325 56.100 -0.033 0.000 0.837 2 R CB 1.903 32.199 30.300 -0.006 0.000 1.145 2 R HN 0.517 nan 8.270 nan 0.000 0.467 3 V N 4.664 124.541 119.914 -0.061 0.000 2.555 3 V HA 0.359 4.479 4.120 0.001 0.000 0.302 3 V C -0.577 175.444 176.094 -0.122 0.000 1.038 3 V CA -0.986 61.275 62.300 -0.065 0.000 0.887 3 V CB 1.928 33.664 31.823 -0.144 0.000 0.991 3 V HN 0.513 nan 8.190 nan 0.000 0.434 4 L N 4.977 126.026 121.223 -0.290 0.000 2.287 4 L HA 0.608 4.948 4.340 0.001 0.000 0.287 4 L C -0.987 175.758 176.870 -0.208 0.000 1.022 4 L CA -0.091 54.432 54.840 -0.529 0.000 0.814 4 L CB 1.064 42.293 42.059 -1.383 0.000 1.217 4 L HN 0.594 nan 8.230 nan 0.000 0.420 5 F N 6.332 126.165 119.950 -0.194 0.000 2.385 5 F HA 0.591 5.119 4.527 0.001 0.000 0.360 5 F C -0.474 175.264 175.800 -0.104 0.000 1.122 5 F CA -0.576 57.361 58.000 -0.105 0.000 1.090 5 F CB 0.744 39.735 39.000 -0.016 0.000 1.150 5 F HN 0.323 nan 8.300 nan 0.000 0.472 6 I N 6.198 126.306 120.570 -0.769 0.000 2.321 6 I HA 0.315 4.485 4.170 0.001 0.000 0.291 6 I C 0.918 176.710 176.117 -0.542 0.000 0.998 6 I CA -0.745 60.214 61.300 -0.568 0.000 1.227 6 I CB 1.012 38.684 38.000 -0.546 0.000 1.368 6 I HN 0.728 nan 8.210 nan 0.000 0.466 7 G N 3.941 112.630 108.800 -0.185 0.000 2.484 7 G HA2 -0.010 3.950 3.960 0.001 0.000 0.235 7 G HA3 -0.010 3.950 3.960 0.001 0.000 0.235 7 G C -0.272 174.611 174.900 -0.029 0.000 1.282 7 G CA -0.396 44.718 45.100 0.024 0.000 0.857 7 G HN 0.668 nan 8.290 nan 0.000 0.571 8 D N -0.269 120.179 120.400 0.079 0.000 2.982 8 D HA 0.011 4.652 4.640 0.001 0.000 0.222 8 D C 0.639 176.942 176.300 0.005 0.000 1.124 8 D CA 0.545 54.592 54.000 0.077 0.000 0.810 8 D CB 0.519 41.454 40.800 0.226 0.000 1.152 8 D HN 0.104 nan 8.370 nan 0.000 0.538 9 V N 4.531 124.413 119.914 -0.052 0.000 2.381 9 V HA 0.001 4.121 4.120 0.001 0.000 0.257 9 V C 0.430 176.496 176.094 -0.048 0.000 1.057 9 V CA -0.185 62.078 62.300 -0.062 0.000 1.013 9 V CB 0.385 32.154 31.823 -0.090 0.000 1.069 9 V HN 0.471 nan 8.190 nan 0.000 0.484 10 M N 7.066 126.642 119.600 -0.041 0.000 2.069 10 M HA 0.656 5.137 4.480 0.001 0.000 0.349 10 M C 0.425 176.716 176.300 -0.016 0.000 1.194 10 M CA 0.628 55.893 55.300 -0.059 0.000 1.081 10 M CB -0.356 32.181 32.600 -0.105 0.000 1.500 10 M HN 1.035 nan 8.290 nan 0.000 0.438 11 A N 3.603 126.418 122.820 -0.007 0.000 5.938 11 A HA -0.241 4.079 4.320 0.001 0.000 0.284 11 A C 1.137 178.736 177.584 0.025 0.000 1.994 11 A CA 1.053 53.109 52.037 0.032 0.000 0.717 11 A CB -1.190 17.868 19.000 0.096 0.000 1.191 11 A HN 0.737 nan 8.150 nan 0.000 0.377 12 E N 0.110 120.332 120.200 0.036 0.000 2.072 12 E HA -0.014 4.336 4.350 0.001 0.000 0.191 12 E C -0.261 176.359 176.600 0.033 0.000 0.985 12 E CA 1.928 58.345 56.400 0.028 0.000 0.801 12 E CB -1.431 28.286 29.700 0.029 0.000 0.750 12 E HN 0.545 nan 8.360 nan 0.000 0.452 13 P HA -0.081 nan 4.420 nan 0.000 0.218 13 P C 1.314 178.655 177.300 0.069 0.000 1.148 13 P CA 1.749 64.877 63.100 0.045 0.000 0.822 13 P CB -0.120 31.596 31.700 0.026 0.000 0.784 14 G N -0.336 108.494 108.800 0.051 0.000 2.394 14 G HA2 -0.197 3.764 3.960 0.001 0.000 0.214 14 G HA3 -0.197 3.764 3.960 0.001 0.000 0.214 14 G C 1.383 176.316 174.900 0.055 0.000 1.176 14 G CA 0.332 45.465 45.100 0.056 0.000 0.786 14 G HN 0.139 nan 8.290 nan 0.000 0.533 15 L N 0.702 121.941 121.223 0.028 0.000 2.046 15 L HA 0.038 4.379 4.340 0.001 0.000 0.208 15 L C 2.775 179.668 176.870 0.039 0.000 1.077 15 L CA 1.534 56.382 54.840 0.013 0.000 0.747 15 L CB -0.652 41.404 42.059 -0.005 0.000 0.896 15 L HN 0.223 nan 8.230 nan 0.000 0.432 16 R N -0.488 120.047 120.500 0.057 0.000 2.070 16 R HA -0.175 4.165 4.340 0.001 0.000 0.233 16 R C 2.149 178.524 176.300 0.126 0.000 1.137 16 R CA 1.586 57.730 56.100 0.075 0.000 0.945 16 R CB -0.377 29.968 30.300 0.076 0.000 0.845 16 R HN 0.335 nan 8.270 nan 0.000 0.430 17 A N 0.522 123.459 122.820 0.194 0.000 1.958 17 A HA -0.154 4.166 4.320 0.001 0.000 0.221 17 A C 2.323 180.096 177.584 0.314 0.000 1.178 17 A CA 2.001 54.243 52.037 0.343 0.000 0.642 17 A CB -0.594 18.655 19.000 0.415 0.000 0.816 17 A HN 0.279 nan 8.150 nan 0.000 0.453 18 V N -0.464 119.602 119.914 0.254 0.000 2.346 18 V HA -0.090 4.030 4.120 0.001 0.000 0.244 18 V C 2.831 178.952 176.094 0.045 0.000 1.037 18 V CA 1.727 64.165 62.300 0.229 0.000 1.029 18 V CB -1.501 30.400 31.823 0.130 0.000 0.663 18 V HN 0.598 nan 8.190 nan 0.000 0.454 19 G N -0.389 108.423 108.800 0.020 0.000 2.499 19 G HA2 -0.210 3.751 3.960 0.001 0.000 0.221 19 G HA3 -0.210 3.751 3.960 0.001 0.000 0.221 19 G C 1.452 176.323 174.900 -0.049 0.000 1.109 19 G CA 0.983 46.067 45.100 -0.026 0.000 0.749 19 G HN 0.361 nan 8.290 nan 0.000 0.568 20 L N -1.118 120.084 121.223 -0.035 0.000 2.185 20 L HA 0.210 4.550 4.340 0.001 0.000 0.198 20 L C 2.393 179.119 176.870 -0.239 0.000 1.079 20 L CA 1.364 56.162 54.840 -0.069 0.000 0.780 20 L CB -0.882 41.208 42.059 0.051 0.000 0.955 20 L HN 0.332 nan 8.230 nan 0.000 0.462 21 H N -1.226 117.492 119.070 -0.588 0.000 2.415 21 H HA -0.042 4.515 4.556 0.001 0.000 0.297 21 H C 2.106 176.991 175.328 -0.739 0.000 1.048 21 H CA 0.963 56.404 56.048 -1.011 0.000 1.365 21 H CB 0.523 29.073 29.762 -2.019 0.000 1.421 21 H HN 0.147 nan 8.280 nan 0.000 0.533 22 L N 1.955 122.832 121.223 -0.577 0.000 2.042 22 L HA -0.053 4.287 4.340 0.001 0.000 0.210 22 L C -1.002 175.643 176.870 -0.376 0.000 1.076 22 L CA 1.533 56.106 54.840 -0.445 0.000 0.749 22 L CB -1.154 40.812 42.059 -0.155 0.000 0.893 22 L HN 0.157 nan 8.230 nan 0.000 0.432 23 P HA -0.098 nan 4.420 nan 0.000 0.220 23 P C 0.801 177.941 177.300 -0.266 0.000 1.148 23 P CA 1.364 64.326 63.100 -0.231 0.000 0.803 23 P CB -0.032 31.562 31.700 -0.177 0.000 0.782 24 D N -1.013 119.158 120.400 -0.382 0.000 2.269 24 D HA -0.043 4.598 4.640 0.001 0.000 0.208 24 D C 1.617 177.693 176.300 -0.373 0.000 0.963 24 D CA 0.879 54.661 54.000 -0.363 0.000 0.864 24 D CB -0.177 40.377 40.800 -0.410 0.000 0.936 24 D HN 0.349 nan 8.370 nan 0.000 0.505 25 I N -2.900 117.398 120.570 -0.454 0.000 4.240 25 I HA 0.326 4.497 4.170 0.001 0.000 0.331 25 I C 1.721 177.727 176.117 -0.184 0.000 1.381 25 I CA -0.355 60.746 61.300 -0.333 0.000 1.136 25 I CB 0.480 38.250 38.000 -0.384 0.000 1.137 25 I HN -0.289 nan 8.210 nan 0.000 0.411 26 R N 2.316 122.726 120.500 -0.151 0.000 2.170 26 R HA -0.193 4.148 4.340 0.001 0.000 0.242 26 R C 1.367 177.622 176.300 -0.075 0.000 1.145 26 R CA 2.105 58.184 56.100 -0.036 0.000 0.984 26 R CB -0.654 29.597 30.300 -0.081 0.000 0.869 26 R HN 0.417 nan 8.270 nan 0.000 0.455 27 D N 0.003 120.310 120.400 -0.155 0.000 2.123 27 D HA -0.164 4.476 4.640 0.001 0.000 0.196 27 D C 1.624 177.767 176.300 -0.261 0.000 0.992 27 D CA 1.369 55.268 54.000 -0.169 0.000 0.833 27 D CB -0.191 40.514 40.800 -0.159 0.000 0.954 27 D HN 0.352 nan 8.370 nan 0.000 0.455 28 R N -0.726 119.494 120.500 -0.467 0.000 2.341 28 R HA -0.049 4.291 4.340 0.001 0.000 0.213 28 R C 0.076 175.771 176.300 -1.008 0.000 1.082 28 R CA 0.565 56.191 56.100 -0.790 0.000 1.017 28 R CB -0.141 29.505 30.300 -1.090 0.000 0.860 28 R HN 0.319 nan 8.270 nan 0.000 0.473 29 Y N -1.251 118.988 120.300 -0.102 0.000 2.545 29 Y HA 0.234 4.784 4.550 0.001 0.000 0.348 29 Y C 0.673 176.535 175.900 -0.063 0.000 1.002 29 Y CA -1.275 56.773 58.100 -0.087 0.000 1.039 29 Y CB 1.384 39.784 38.460 -0.100 0.000 1.271 29 Y HN -0.246 nan 8.280 nan 0.000 0.467 30 D N 0.701 121.165 120.400 0.107 0.000 2.240 30 D HA 0.115 4.756 4.640 0.001 0.000 0.206 30 D C -0.402 175.942 176.300 0.073 0.000 0.963 30 D CA 1.321 55.361 54.000 0.067 0.000 0.863 30 D CB 0.659 41.499 40.800 0.066 0.000 0.973 30 D HN 0.169 nan 8.370 nan 0.000 0.501 31 L N 0.186 121.459 121.223 0.083 0.000 2.472 31 L HA 0.340 4.680 4.340 0.001 0.000 0.260 31 L C -0.940 175.927 176.870 -0.005 0.000 0.963 31 L CA -0.896 53.972 54.840 0.047 0.000 0.829 31 L CB 2.736 44.841 42.059 0.076 0.000 1.348 31 L HN -0.350 nan 8.230 nan 0.000 0.408 32 V N 3.990 123.867 119.914 -0.061 0.000 2.577 32 V HA 0.624 4.744 4.120 0.001 0.000 0.303 32 V C -0.701 175.283 176.094 -0.184 0.000 1.042 32 V CA -0.544 61.670 62.300 -0.144 0.000 0.872 32 V CB 2.081 33.808 31.823 -0.161 0.000 0.998 32 V HN 0.417 nan 8.190 nan 0.000 0.423 33 I N 3.447 123.880 120.570 -0.228 0.000 2.569 33 I HA 0.893 5.064 4.170 0.001 0.000 0.296 33 I C 0.185 175.998 176.117 -0.507 0.000 1.028 33 I CA -0.647 60.453 61.300 -0.332 0.000 1.082 33 I CB 1.851 39.687 38.000 -0.273 0.000 1.264 33 I HN 0.750 nan 8.210 nan 0.000 0.429 34 A N 4.370 126.894 122.820 -0.493 0.000 2.475 34 A HA 0.585 4.905 4.320 0.001 0.000 0.301 34 A C -0.723 176.632 177.584 -0.382 0.000 1.059 34 A CA -0.743 50.978 52.037 -0.527 0.000 0.710 34 A CB 1.363 20.141 19.000 -0.370 0.000 1.288 34 A HN 0.764 nan 8.150 nan 0.000 0.408 35 N N 1.015 119.518 118.700 -0.329 0.000 2.414 35 N HA 0.449 5.189 4.740 0.001 0.000 0.256 35 N C 0.743 176.187 175.510 -0.110 0.000 1.029 35 N CA 0.344 53.330 53.050 -0.107 0.000 0.948 35 N CB 0.874 39.398 38.487 0.061 0.000 1.102 35 N HN 0.689 nan 8.380 nan 0.000 0.496 36 G N 2.514 111.250 108.800 -0.106 0.000 3.690 36 G HA2 -0.038 3.922 3.960 0.001 0.000 0.283 36 G HA3 -0.038 3.922 3.960 0.001 0.000 0.283 36 G C 0.775 175.626 174.900 -0.080 0.000 1.057 36 G CA -0.308 44.734 45.100 -0.096 0.000 0.821 36 G HN 0.726 nan 8.290 nan 0.000 0.526 37 E N 1.051 121.211 120.200 -0.066 0.000 2.147 37 E HA -0.167 4.183 4.350 0.001 0.000 0.199 37 E C 1.078 177.624 176.600 -0.091 0.000 1.005 37 E CA 0.965 57.329 56.400 -0.060 0.000 0.810 37 E CB 0.124 29.827 29.700 0.005 0.000 0.736 37 E HN 0.391 nan 8.360 nan 0.000 0.460 38 N N -0.836 117.803 118.700 -0.103 0.000 2.204 38 N HA 0.117 4.857 4.740 0.001 0.000 0.219 38 N C 0.974 176.428 175.510 -0.093 0.000 1.151 38 N CA 0.512 53.464 53.050 -0.164 0.000 0.867 38 N CB 0.933 39.301 38.487 -0.198 0.000 1.043 38 N HN 0.091 nan 8.380 nan 0.000 0.516 39 A N 1.623 124.402 122.820 -0.068 0.000 1.859 39 A HA -0.059 4.261 4.320 0.001 0.000 0.217 39 A C 1.443 179.003 177.584 -0.040 0.000 1.198 39 A CA 1.557 53.562 52.037 -0.054 0.000 0.629 39 A CB -0.629 18.335 19.000 -0.060 0.000 0.830 39 A HN 0.293 nan 8.150 nan 0.000 0.446 40 A N -0.458 122.342 122.820 -0.034 0.000 2.655 40 A HA 0.465 4.785 4.320 0.001 0.000 0.297 40 A C 0.755 178.363 177.584 0.041 0.000 1.461 40 A CA -0.027 51.981 52.037 -0.049 0.000 1.146 40 A CB -0.824 18.041 19.000 -0.225 0.000 1.108 40 A HN 0.490 nan 8.150 nan 0.000 0.550 41 R N 1.153 121.672 120.500 0.033 0.000 3.405 41 R HA -0.278 4.062 4.340 0.001 0.000 0.258 41 R C 1.261 177.622 176.300 0.101 0.000 1.030 41 R CA 0.843 56.995 56.100 0.086 0.000 0.691 41 R CB -2.006 28.362 30.300 0.113 0.000 1.093 41 R HN 2.145 nan 8.270 nan 0.000 0.448 42 G N -0.925 107.883 108.800 0.013 0.000 2.267 42 G HA2 -0.335 3.626 3.960 0.001 0.000 0.257 42 G HA3 -0.335 3.626 3.960 0.001 0.000 0.257 42 G C -0.064 174.627 174.900 -0.348 0.000 0.998 42 G CA 0.738 45.758 45.100 -0.134 0.000 0.620 42 G HN 0.198 nan 8.290 nan 0.000 0.529 43 K N 1.034 121.329 120.400 -0.176 0.000 2.575 43 K HA 0.605 4.926 4.320 0.001 0.000 0.236 43 K C 0.782 177.395 176.600 0.021 0.000 0.976 43 K CA 0.367 56.557 56.287 -0.161 0.000 0.985 43 K CB 0.734 33.157 32.500 -0.127 0.000 1.198 43 K HN 1.619 nan 8.250 nan 0.000 0.464 44 G N 1.827 110.620 108.800 -0.012 0.000 2.632 44 G HA2 -0.207 3.753 3.960 0.001 0.000 0.224 44 G HA3 -0.207 3.753 3.960 0.001 0.000 0.224 44 G C -1.498 173.447 174.900 0.075 0.000 1.341 44 G CA -0.688 44.452 45.100 0.066 0.000 0.880 44 G HN 0.426 nan 8.290 nan 0.000 0.566 45 L N 1.428 122.695 121.223 0.073 0.000 2.422 45 L HA 0.771 5.112 4.340 0.001 0.000 0.264 45 L C -1.188 175.645 176.870 -0.062 0.000 0.984 45 L CA -0.007 54.818 54.840 -0.025 0.000 0.819 45 L CB 1.612 43.629 42.059 -0.070 0.000 1.330 45 L HN 1.217 nan 8.230 nan 0.000 0.410 46 D N 2.287 122.611 120.400 -0.128 0.000 2.592 46 D HA 0.413 5.053 4.640 0.001 0.000 0.263 46 D C 0.674 176.935 176.300 -0.065 0.000 1.132 46 D CA -0.646 53.264 54.000 -0.150 0.000 0.996 46 D CB 1.168 41.777 40.800 -0.319 0.000 1.442 46 D HN 0.390 nan 8.370 nan 0.000 0.486 47 R N -0.492 119.973 120.500 -0.058 0.000 2.112 47 R HA -0.186 4.154 4.340 0.001 0.000 0.242 47 R C 2.296 178.626 176.300 0.049 0.000 1.137 47 R CA 2.369 58.468 56.100 -0.003 0.000 0.944 47 R CB -0.249 30.041 30.300 -0.018 0.000 0.857 47 R HN 0.523 nan 8.270 nan 0.000 0.435 48 R N 0.402 120.898 120.500 -0.007 0.000 2.070 48 R HA -0.154 4.186 4.340 0.001 0.000 0.232 48 R C 2.294 178.586 176.300 -0.013 0.000 1.138 48 R CA 2.310 58.404 56.100 -0.011 0.000 0.936 48 R CB -0.326 29.953 30.300 -0.034 0.000 0.839 48 R HN 0.347 nan 8.270 nan 0.000 0.429 49 S N -0.237 115.444 115.700 -0.032 0.000 2.370 49 S HA -0.261 4.209 4.470 0.001 0.000 0.226 49 S C 1.986 176.566 174.600 -0.035 0.000 1.033 49 S CA 1.311 59.486 58.200 -0.042 0.000 1.011 49 S CB -0.962 62.205 63.200 -0.056 0.000 0.852 49 S HN 0.619 nan 8.310 nan 0.000 0.457 50 Y N 2.871 123.105 120.300 -0.110 0.000 2.097 50 Y HA -0.122 4.429 4.550 0.001 0.000 0.282 50 Y C 2.573 178.410 175.900 -0.104 0.000 1.152 50 Y CA 1.761 59.790 58.100 -0.119 0.000 1.136 50 Y CB -0.416 37.970 38.460 -0.123 0.000 0.975 50 Y HN 0.088 nan 8.280 nan 0.000 0.498 51 R N 0.202 120.659 120.500 -0.072 0.000 2.083 51 R HA -0.192 4.148 4.340 0.001 0.000 0.237 51 R C 2.354 178.526 176.300 -0.214 0.000 1.137 51 R CA 2.055 58.060 56.100 -0.157 0.000 0.951 51 R CB -0.664 29.646 30.300 0.016 0.000 0.851 51 R HN 0.416 nan 8.270 nan 0.000 0.434 52 L N 0.589 121.727 121.223 -0.143 0.000 2.079 52 L HA -0.226 4.114 4.340 0.001 0.000 0.210 52 L C 2.343 179.112 176.870 -0.168 0.000 1.081 52 L CA 1.226 55.991 54.840 -0.124 0.000 0.752 52 L CB -0.424 41.587 42.059 -0.080 0.000 0.896 52 L HN 0.239 nan 8.230 nan 0.000 0.433 53 L N -1.019 120.064 121.223 -0.233 0.000 2.056 53 L HA -0.158 4.183 4.340 0.001 0.000 0.207 53 L C 2.932 179.621 176.870 -0.301 0.000 1.078 53 L CA 0.900 55.588 54.840 -0.254 0.000 0.749 53 L CB -0.532 41.357 42.059 -0.284 0.000 0.901 53 L HN 0.231 nan 8.230 nan 0.000 0.433 54 R N 0.572 120.812 120.500 -0.433 0.000 2.073 54 R HA -0.153 4.187 4.340 0.001 0.000 0.234 54 R C 2.040 178.205 176.300 -0.226 0.000 1.134 54 R CA 1.369 57.246 56.100 -0.371 0.000 0.952 54 R CB -0.724 29.293 30.300 -0.470 0.000 0.850 54 R HN 0.494 nan 8.270 nan 0.000 0.433 55 E N 0.848 120.931 120.200 -0.196 0.000 2.160 55 E HA -0.124 4.226 4.350 0.001 0.000 0.195 55 E C 1.898 178.426 176.600 -0.120 0.000 0.991 55 E CA 1.238 57.560 56.400 -0.131 0.000 0.810 55 E CB -0.137 29.500 29.700 -0.106 0.000 0.742 55 E HN 0.354 nan 8.360 nan 0.000 0.466 56 A N 0.227 122.969 122.820 -0.131 0.000 2.067 56 A HA 0.098 4.419 4.320 0.001 0.000 0.219 56 A C 1.787 179.298 177.584 -0.122 0.000 1.158 56 A CA 1.213 53.180 52.037 -0.116 0.000 0.661 56 A CB -0.213 18.727 19.000 -0.102 0.000 0.801 56 A HN 0.372 nan 8.150 nan 0.000 0.452 57 G N -2.220 106.501 108.800 -0.133 0.000 2.147 57 G HA2 -0.046 3.914 3.960 0.001 0.000 0.128 57 G HA3 -0.046 3.914 3.960 0.001 0.000 0.128 57 G C -0.138 174.681 174.900 -0.133 0.000 1.026 57 G CA -0.147 44.880 45.100 -0.120 0.000 0.693 57 G HN 0.683 nan 8.290 nan 0.000 0.499 58 V N 1.390 121.200 119.914 -0.173 0.000 2.432 58 V HA 0.336 4.457 4.120 0.001 0.000 0.275 58 V C 0.873 176.843 176.094 -0.208 0.000 1.043 58 V CA -0.046 62.133 62.300 -0.201 0.000 0.925 58 V CB 1.554 33.232 31.823 -0.242 0.000 0.985 58 V HN 0.277 nan 8.190 nan 0.000 0.466 59 D N 3.073 123.364 120.400 -0.182 0.000 2.305 59 D HA 0.141 4.782 4.640 0.001 0.000 0.206 59 D C 0.117 176.275 176.300 -0.237 0.000 0.974 59 D CA 0.736 54.641 54.000 -0.159 0.000 0.871 59 D CB 1.043 41.792 40.800 -0.085 0.000 0.947 59 D HN 0.325 nan 8.370 nan 0.000 0.516 60 L N 0.323 121.363 121.223 -0.305 0.000 2.505 60 L HA 0.342 4.683 4.340 0.001 0.000 0.259 60 L C -1.802 174.826 176.870 -0.403 0.000 0.952 60 L CA -0.707 53.878 54.840 -0.425 0.000 0.840 60 L CB 2.535 44.299 42.059 -0.492 0.000 1.358 60 L HN -0.348 nan 8.230 nan 0.000 0.409 61 V N 2.919 122.617 119.914 -0.359 0.000 2.540 61 V HA 0.788 4.908 4.120 0.001 0.000 0.302 61 V C -0.149 175.806 176.094 -0.233 0.000 1.035 61 V CA -0.185 61.953 62.300 -0.270 0.000 0.873 61 V CB 1.797 33.530 31.823 -0.150 0.000 0.992 61 V HN 0.909 nan 8.190 nan 0.000 0.428 62 S N 5.380 120.975 115.700 -0.176 0.000 2.621 62 S HA 0.819 5.289 4.470 0.001 0.000 0.302 62 S C -0.421 174.138 174.600 -0.067 0.000 1.093 62 S CA -0.725 57.451 58.200 -0.040 0.000 1.017 62 S CB 2.108 65.414 63.200 0.177 0.000 1.077 62 S HN 0.327 nan 8.310 nan 0.000 0.517 63 L N 0.771 121.939 121.223 -0.092 0.000 2.679 63 L HA 0.908 5.248 4.340 0.001 0.000 0.217 63 L C 1.410 178.121 176.870 -0.264 0.000 1.659 63 L CA 0.541 55.274 54.840 -0.177 0.000 2.908 63 L CB -0.806 41.085 42.059 -0.281 0.000 2.698 63 L HN 1.097 nan 8.230 nan 0.000 0.828 64 G N -0.302 108.335 108.800 -0.271 0.000 2.439 64 G HA2 -0.115 3.845 3.960 0.001 0.000 0.186 64 G HA3 -0.115 3.845 3.960 0.001 0.000 0.186 64 G C 0.160 175.034 174.900 -0.043 0.000 1.260 64 G CA 0.213 45.125 45.100 -0.314 0.000 1.020 64 G HN 0.392 nan 8.290 nan 0.000 0.470 65 N N 0.277 119.036 118.700 0.097 0.000 2.223 65 N HA -0.109 4.631 4.740 0.001 0.000 0.185 65 N C 1.337 176.843 175.510 -0.007 0.000 1.016 65 N CA 2.056 55.185 53.050 0.131 0.000 0.863 65 N CB -0.433 38.108 38.487 0.089 0.000 0.983 65 N HN 0.615 nan 8.380 nan 0.000 0.429 66 H N 0.324 119.399 119.070 0.009 0.000 2.543 66 H HA 0.399 4.955 4.556 0.001 0.000 0.269 66 H C 1.964 177.149 175.328 -0.238 0.000 1.005 66 H CA 0.411 56.423 56.048 -0.059 0.000 1.146 66 H CB 0.096 29.832 29.762 -0.043 0.000 1.353 66 H HN 0.421 nan 8.280 nan 0.000 0.595 67 A N 0.590 123.171 122.820 -0.399 0.000 1.917 67 A HA -0.211 4.109 4.320 0.001 0.000 0.219 67 A C 1.068 178.126 177.584 -0.876 0.000 1.182 67 A CA 1.545 53.087 52.037 -0.824 0.000 0.633 67 A CB -0.807 17.359 19.000 -1.389 0.000 0.819 67 A HN 0.643 nan 8.150 nan 0.000 0.448 68 W N -0.138 121.093 121.300 -0.115 0.000 3.405 68 W HA 0.288 4.949 4.660 0.001 0.000 0.300 68 W C 0.691 177.163 176.519 -0.078 0.000 1.286 68 W CA -0.118 57.151 57.345 -0.125 0.000 1.762 68 W CB -0.264 29.170 29.460 -0.043 0.000 1.087 68 W HN 0.217 nan 8.180 nan 0.000 0.703 69 D N -0.626 119.758 120.400 -0.027 0.000 2.218 69 D HA -0.110 4.531 4.640 0.001 0.000 0.204 69 D C 0.444 176.532 176.300 -0.353 0.000 0.976 69 D CA 1.340 55.251 54.000 -0.148 0.000 0.853 69 D CB -0.054 40.639 40.800 -0.179 0.000 0.939 69 D HN 0.150 nan 8.370 nan 0.000 0.481 70 H N -0.608 118.466 119.070 0.006 0.000 2.744 70 H HA 0.152 4.709 4.556 0.001 0.000 0.339 70 H C 0.710 176.055 175.328 0.028 0.000 1.004 70 H CA -0.363 55.695 56.048 0.017 0.000 1.257 70 H CB 1.738 31.488 29.762 -0.020 0.000 1.552 70 H HN 0.034 nan 8.280 nan 0.000 0.522 71 K N 1.557 122.096 120.400 0.232 0.000 2.442 71 K HA -0.062 4.258 4.320 0.001 0.000 0.198 71 K C 0.731 177.484 176.600 0.255 0.000 1.042 71 K CA 1.091 57.587 56.287 0.347 0.000 0.958 71 K CB 0.323 33.027 32.500 0.339 0.000 0.766 71 K HN 0.475 nan 8.250 nan 0.000 0.474 72 E N 1.296 121.575 120.200 0.132 0.000 2.338 72 E HA -0.128 4.222 4.350 0.001 0.000 0.197 72 E C 1.980 178.561 176.600 -0.032 0.000 1.007 72 E CA 1.093 57.523 56.400 0.050 0.000 0.849 72 E CB -0.075 29.627 29.700 0.003 0.000 0.774 72 E HN 0.426 nan 8.360 nan 0.000 0.506 73 V N -1.584 118.264 119.914 -0.109 0.000 2.427 73 V HA -0.273 3.848 4.120 0.001 0.000 0.248 73 V C 1.818 177.746 176.094 -0.278 0.000 1.051 73 V CA 1.332 63.473 62.300 -0.265 0.000 1.048 73 V CB -1.062 30.511 31.823 -0.418 0.000 0.666 73 V HN 0.170 nan 8.190 nan 0.000 0.456 74 Y N 1.892 122.197 120.300 0.010 0.000 2.081 74 Y HA -0.135 4.415 4.550 0.001 0.000 0.280 74 Y C 2.980 178.870 175.900 -0.016 0.000 1.163 74 Y CA 2.398 60.514 58.100 0.028 0.000 1.135 74 Y CB -1.114 37.379 38.460 0.055 0.000 0.970 74 Y HN 0.320 nan 8.280 nan 0.000 0.498 75 A N 0.371 123.255 122.820 0.106 0.000 1.892 75 A HA -0.205 4.116 4.320 0.001 0.000 0.218 75 A C 2.236 179.779 177.584 -0.068 0.000 1.188 75 A CA 1.954 54.004 52.037 0.021 0.000 0.631 75 A CB -1.230 17.770 19.000 -0.001 0.000 0.822 75 A HN 0.510 nan 8.150 nan 0.000 0.447 76 L N -0.845 120.283 121.223 -0.159 0.000 2.127 76 L HA -0.178 4.163 4.340 0.001 0.000 0.211 76 L C 2.481 179.217 176.870 -0.223 0.000 1.089 76 L CA 0.945 55.600 54.840 -0.310 0.000 0.757 76 L CB -0.536 41.262 42.059 -0.435 0.000 0.899 76 L HN 0.373 nan 8.230 nan 0.000 0.434 77 L N -0.011 121.131 121.223 -0.134 0.000 2.217 77 L HA -0.146 4.195 4.340 0.001 0.000 0.211 77 L C 2.130 179.016 176.870 0.026 0.000 1.107 77 L CA 0.994 55.796 54.840 -0.063 0.000 0.783 77 L CB -0.258 41.781 42.059 -0.033 0.000 0.919 77 L HN 0.445 nan 8.230 nan 0.000 0.442 78 E N -1.154 119.067 120.200 0.034 0.000 2.451 78 E HA 0.037 4.387 4.350 0.001 0.000 0.194 78 E C 0.911 177.547 176.600 0.060 0.000 1.027 78 E CA 0.697 57.135 56.400 0.063 0.000 0.914 78 E CB 0.436 30.175 29.700 0.064 0.000 1.054 78 E HN 0.354 nan 8.360 nan 0.000 0.461 79 S N -1.011 114.717 115.700 0.047 0.000 2.506 79 S HA 0.110 4.580 4.470 0.001 0.000 0.255 79 S C -0.012 174.622 174.600 0.057 0.000 0.976 79 S CA -0.545 57.690 58.200 0.057 0.000 1.493 79 S CB 0.264 63.472 63.200 0.013 0.000 1.241 79 S HN 0.063 nan 8.310 nan 0.000 0.655 80 E N 2.311 122.492 120.200 -0.031 0.000 2.320 80 E HA 0.459 4.809 4.350 0.001 0.000 0.264 80 E C -3.027 173.371 176.600 -0.337 0.000 0.923 80 E CA -2.349 53.977 56.400 -0.123 0.000 0.796 80 E CB 1.176 30.655 29.700 -0.369 0.000 1.262 80 E HN 0.041 nan 8.360 nan 0.000 0.428 81 P HA 0.125 nan 4.420 nan 0.000 0.241 81 P C -0.552 176.273 177.300 -0.792 0.000 1.760 81 P CA 0.055 62.363 63.100 -1.319 0.000 1.081 81 P CB -0.121 31.051 31.700 -0.881 0.000 1.975 82 V N 3.502 123.041 119.914 -0.625 0.000 2.623 82 V HA 0.356 4.477 4.120 0.001 0.000 0.304 82 V C 0.314 176.289 176.094 -0.198 0.000 1.054 82 V CA -0.884 61.223 62.300 -0.321 0.000 0.882 82 V CB 2.534 34.210 31.823 -0.244 0.000 1.002 82 V HN 0.273 nan 8.190 nan 0.000 0.424 83 V N 3.103 122.954 119.914 -0.104 0.000 2.823 83 V HA 0.972 5.093 4.120 0.001 0.000 0.312 83 V C -0.584 175.522 176.094 0.019 0.000 1.072 83 V CA -0.968 61.360 62.300 0.045 0.000 0.937 83 V CB 2.128 34.087 31.823 0.227 0.000 1.013 83 V HN 0.981 nan 8.190 nan 0.000 0.430 84 R N 2.639 123.157 120.500 0.030 0.000 2.856 84 R HA 0.831 5.171 4.340 0.001 0.000 0.258 84 R C -3.074 173.323 176.300 0.161 0.000 1.066 84 R CA -2.586 53.508 56.100 -0.010 0.000 1.045 84 R CB -0.706 29.496 30.300 -0.163 0.000 1.178 84 R HN 0.475 nan 8.270 nan 0.000 0.499 85 P HA -0.094 nan 4.420 nan 0.000 0.260 85 P C 0.385 177.885 177.300 0.335 0.000 1.172 85 P CA 0.049 63.325 63.100 0.293 0.000 0.760 85 P CB 0.337 32.253 31.700 0.359 0.000 0.773 86 L N 5.020 126.379 121.223 0.227 0.000 2.042 86 L HA -0.179 4.162 4.340 0.001 0.000 0.210 86 L C 1.451 178.439 176.870 0.197 0.000 1.076 86 L CA 1.880 56.852 54.840 0.219 0.000 0.749 86 L CB -0.861 41.299 42.059 0.168 0.000 0.893 86 L HN 0.360 nan 8.230 nan 0.000 0.432 87 N N -1.520 117.256 118.700 0.127 0.000 2.416 87 N HA -0.115 4.625 4.740 0.001 0.000 0.215 87 N C -0.181 175.345 175.510 0.026 0.000 1.208 87 N CA -0.104 52.982 53.050 0.060 0.000 0.834 87 N CB -0.773 37.706 38.487 -0.013 0.000 1.072 87 N HN 0.394 nan 8.380 nan 0.000 0.472 88 Y N 1.590 121.956 120.300 0.109 0.000 2.281 88 Y HA 0.270 4.820 4.550 0.001 0.000 0.337 88 Y C -1.503 174.438 175.900 0.069 0.000 1.304 88 Y CA -1.499 56.664 58.100 0.104 0.000 1.465 88 Y CB 0.370 38.928 38.460 0.164 0.000 1.350 88 Y HN 0.072 nan 8.280 nan 0.000 0.575 89 P HA 0.122 nan 4.420 nan 0.000 0.274 89 P C -2.707 174.661 177.300 0.114 0.000 1.246 89 P CA -1.493 61.679 63.100 0.119 0.000 0.795 89 P CB 0.136 31.883 31.700 0.078 0.000 1.006 90 P HA 0.082 nan 4.420 nan 0.000 0.265 90 P C 0.959 178.290 177.300 0.051 0.000 1.193 90 P CA 1.423 64.563 63.100 0.067 0.000 0.765 90 P CB -0.280 31.449 31.700 0.049 0.000 0.823 91 G N 1.374 110.205 108.800 0.052 0.000 2.175 91 G HA2 -0.206 3.755 3.960 0.001 0.000 0.244 91 G HA3 -0.206 3.755 3.960 0.001 0.000 0.244 91 G C 0.273 175.187 174.900 0.024 0.000 0.982 91 G CA -0.125 44.993 45.100 0.031 0.000 0.641 91 G HN 0.583 nan 8.290 nan 0.000 0.527 92 T N 3.151 117.734 114.554 0.048 0.000 2.814 92 T HA 0.466 4.817 4.350 0.001 0.000 0.297 92 T C -1.643 173.116 174.700 0.098 0.000 0.956 92 T CA -0.325 61.790 62.100 0.025 0.000 1.123 92 T CB 1.333 70.245 68.868 0.074 0.000 0.902 92 T HN 0.146 nan 8.240 nan 0.000 0.528 93 P HA 0.321 nan 4.420 nan 0.000 0.266 93 P C 0.634 178.077 177.300 0.238 0.000 1.193 93 P CA 0.747 63.986 63.100 0.233 0.000 0.770 93 P CB 0.159 32.117 31.700 0.431 0.000 0.836 94 G N 0.941 109.840 108.800 0.164 0.000 2.829 94 G HA2 -0.122 3.839 3.960 0.001 0.000 0.628 94 G HA3 -0.122 3.839 3.960 0.001 0.000 0.628 94 G C -1.064 173.893 174.900 0.096 0.000 1.412 94 G CA -0.847 44.323 45.100 0.117 0.000 0.864 94 G HN 0.523 nan 8.290 nan 0.000 0.544 95 K N 0.006 120.448 120.400 0.070 0.000 2.095 95 K HA 0.601 4.922 4.320 0.001 0.000 0.252 95 K C 1.355 177.986 176.600 0.052 0.000 0.977 95 K CA -0.063 56.213 56.287 -0.019 0.000 0.900 95 K CB 1.416 33.821 32.500 -0.158 0.000 1.060 95 K HN 1.005 nan 8.250 nan 0.000 0.449 96 G N 0.632 109.475 108.800 0.071 0.000 3.088 96 G HA2 0.193 4.153 3.960 0.001 0.000 0.217 96 G HA3 0.193 4.153 3.960 0.001 0.000 0.217 96 G C 0.005 175.113 174.900 0.346 0.000 1.159 96 G CA 0.070 45.314 45.100 0.240 0.000 0.760 96 G HN 0.512 nan 8.290 nan 0.000 0.550 97 F N -3.889 116.208 119.950 0.245 0.000 2.779 97 F HA 0.794 5.321 4.527 0.001 0.000 0.316 97 F C -2.141 173.917 175.800 0.430 0.000 1.164 97 F CA -2.645 55.535 58.000 0.299 0.000 0.924 97 F CB 1.262 40.364 39.000 0.171 0.000 1.348 97 F HN -0.059 nan 8.300 nan 0.000 0.467 98 W N 2.090 123.628 121.300 0.396 0.000 3.573 98 W HA 0.509 5.169 4.660 0.001 0.000 0.306 98 W C -1.767 174.954 176.519 0.338 0.000 1.227 98 W CA -0.893 56.592 57.345 0.233 0.000 1.212 98 W CB 2.562 32.104 29.460 0.136 0.000 1.331 98 W HN 0.709 nan 8.180 nan 0.000 0.524 99 R N 4.558 125.134 120.500 0.127 0.000 2.265 99 R HA 0.548 4.888 4.340 0.001 0.000 0.319 99 R C -0.470 176.000 176.300 0.282 0.000 1.006 99 R CA -0.677 55.543 56.100 0.200 0.000 0.880 99 R CB 1.408 31.747 30.300 0.065 0.000 1.077 99 R HN 0.289 nan 8.270 nan 0.000 0.454 100 L N 2.489 123.906 121.223 0.323 0.000 2.307 100 L HA 0.371 4.711 4.340 0.001 0.000 0.284 100 L C -0.189 176.806 176.870 0.208 0.000 1.023 100 L CA -0.737 54.279 54.840 0.293 0.000 0.810 100 L CB 1.778 44.007 42.059 0.284 0.000 1.231 100 L HN 0.454 nan 8.230 nan 0.000 0.423 101 E N 2.510 122.811 120.200 0.169 0.000 2.145 101 E HA 0.452 4.802 4.350 0.001 0.000 0.270 101 E C -1.347 175.325 176.600 0.121 0.000 0.906 101 E CA -0.316 56.162 56.400 0.130 0.000 0.761 101 E CB 2.009 31.768 29.700 0.098 0.000 1.116 101 E HN 0.212 nan 8.360 nan 0.000 0.408 102 V N 4.836 124.825 119.914 0.124 0.000 2.439 102 V HA 0.593 4.714 4.120 0.001 0.000 0.277 102 V C 0.129 176.282 176.094 0.099 0.000 1.008 102 V CA 0.361 62.727 62.300 0.109 0.000 0.846 102 V CB 0.753 32.650 31.823 0.123 0.000 1.031 102 V HN 0.861 nan 8.190 nan 0.000 0.441 103 G N 4.716 113.560 108.800 0.075 0.000 2.351 103 G HA2 0.108 4.068 3.960 0.001 0.000 0.297 103 G HA3 0.108 4.068 3.960 0.001 0.000 0.297 103 G C 1.405 176.343 174.900 0.064 0.000 1.054 103 G CA 1.005 46.143 45.100 0.063 0.000 1.123 103 G HN 2.483 nan 8.290 nan 0.000 0.512 104 G N -0.860 107.974 108.800 0.058 0.000 2.550 104 G HA2 -0.308 3.652 3.960 0.001 0.000 0.233 104 G HA3 -0.308 3.652 3.960 0.001 0.000 0.233 104 G C 0.447 175.378 174.900 0.051 0.000 1.170 104 G CA 0.936 46.064 45.100 0.046 0.000 0.693 104 G HN 1.154 nan 8.290 nan 0.000 0.512 105 E N 1.702 121.950 120.200 0.080 0.000 2.360 105 E HA 0.459 4.810 4.350 0.001 0.000 0.269 105 E C 0.344 177.015 176.600 0.119 0.000 1.022 105 E CA 0.510 56.967 56.400 0.096 0.000 0.887 105 E CB 0.951 30.772 29.700 0.203 0.000 0.990 105 E HN 0.588 nan 8.360 nan 0.000 0.426 106 S N 2.635 118.384 115.700 0.081 0.000 2.501 106 S HA 0.591 5.061 4.470 0.001 0.000 0.301 106 S C -0.799 173.910 174.600 0.181 0.000 1.096 106 S CA -1.028 57.240 58.200 0.114 0.000 1.063 106 S CB 1.410 64.644 63.200 0.056 0.000 1.042 106 S HN 0.315 nan 8.310 nan 0.000 0.494 107 L N 2.914 124.281 121.223 0.240 0.000 2.372 107 L HA 0.614 4.954 4.340 0.001 0.000 0.273 107 L C -1.332 175.711 176.870 0.289 0.000 0.989 107 L CA -0.948 54.077 54.840 0.309 0.000 0.841 107 L CB 1.467 43.754 42.059 0.380 0.000 1.225 107 L HN 0.814 nan 8.230 nan 0.000 0.414 108 L N 5.648 127.010 121.223 0.232 0.000 2.278 108 L HA 0.468 4.808 4.340 0.001 0.000 0.287 108 L C -1.138 175.912 176.870 0.300 0.000 1.072 108 L CA 0.217 55.200 54.840 0.239 0.000 0.819 108 L CB 0.482 42.602 42.059 0.102 0.000 1.176 108 L HN 0.601 nan 8.230 nan 0.000 0.435 109 F N 6.072 126.186 119.950 0.273 0.000 2.421 109 F HA 0.723 5.250 4.527 0.001 0.000 0.337 109 F C -0.842 175.126 175.800 0.279 0.000 1.105 109 F CA -0.460 57.697 58.000 0.262 0.000 1.049 109 F CB 1.314 40.480 39.000 0.276 0.000 1.139 109 F HN 0.236 nan 8.300 nan 0.000 0.479 110 V N 5.889 125.391 119.914 -0.686 0.000 2.686 110 V HA 0.353 4.474 4.120 0.001 0.000 0.306 110 V C -0.928 174.800 176.094 -0.610 0.000 1.065 110 V CA -0.842 61.232 62.300 -0.377 0.000 0.894 110 V CB 1.620 33.359 31.823 -0.140 0.000 1.004 110 V HN 0.794 nan 8.190 nan 0.000 0.424 111 Q N 2.640 122.316 119.800 -0.207 0.000 2.316 111 Q HA 0.797 5.138 4.340 0.001 0.000 0.264 111 Q C -1.880 174.131 176.000 0.018 0.000 0.987 111 Q CA -0.351 55.413 55.803 -0.065 0.000 0.852 111 Q CB 2.354 31.197 28.738 0.174 0.000 1.287 111 Q HN 0.606 nan 8.270 nan 0.000 0.448 112 V N 4.537 124.449 119.914 -0.002 0.000 2.823 112 V HA 0.581 4.702 4.120 0.001 0.000 0.312 112 V C -1.078 175.029 176.094 0.021 0.000 1.072 112 V CA -0.850 61.448 62.300 -0.003 0.000 0.937 112 V CB 2.283 34.061 31.823 -0.074 0.000 1.013 112 V HN 0.987 nan 8.190 nan 0.000 0.430 113 M N 3.690 123.293 119.600 0.005 0.000 2.294 113 M HA 0.747 5.227 4.480 0.001 0.000 0.335 113 M C 0.273 176.536 176.300 -0.062 0.000 1.079 113 M CA 0.064 55.370 55.300 0.010 0.000 0.982 113 M CB 1.618 34.227 32.600 0.014 0.000 1.651 113 M HN 0.762 nan 8.290 nan 0.000 0.437 114 G N 3.031 111.788 108.800 -0.072 0.000 2.634 114 G HA2 0.326 4.287 3.960 0.001 0.000 0.255 114 G HA3 0.326 4.287 3.960 0.001 0.000 0.255 114 G C 0.068 174.917 174.900 -0.085 0.000 1.205 114 G CA -0.500 44.547 45.100 -0.089 0.000 0.884 114 G HN 0.901 nan 8.290 nan 0.000 0.549 115 R N -0.663 119.792 120.500 -0.076 0.000 2.344 115 R HA 0.149 4.490 4.340 0.001 0.000 0.209 115 R C 0.261 176.502 176.300 -0.098 0.000 0.886 115 R CA -0.441 55.614 56.100 -0.074 0.000 1.040 115 R CB 0.312 30.578 30.300 -0.056 0.000 1.114 115 R HN 0.303 nan 8.270 nan 0.000 0.547 116 I N 2.398 122.870 120.570 -0.163 0.000 2.598 116 I HA -0.037 4.134 4.170 0.001 0.000 0.284 116 I C 0.212 176.172 176.117 -0.260 0.000 1.140 116 I CA 0.249 61.328 61.300 -0.369 0.000 1.420 116 I CB -0.732 36.924 38.000 -0.574 0.000 1.387 116 I HN 0.211 nan 8.210 nan 0.000 0.553 117 F N 2.988 122.948 119.950 0.015 0.000 3.034 117 F HA -0.287 4.240 4.527 0.001 0.000 0.286 117 F C 0.449 176.261 175.800 0.020 0.000 0.804 117 F CA 0.463 58.479 58.000 0.028 0.000 1.161 117 F CB -2.051 36.976 39.000 0.045 0.000 1.317 117 F HN 0.491 nan 8.300 nan 0.000 0.453 118 M N -1.447 118.224 119.600 0.118 0.000 3.022 118 M HA 0.377 4.857 4.480 0.001 0.000 0.289 118 M C -0.076 176.240 176.300 0.026 0.000 1.256 118 M CA -0.912 54.420 55.300 0.054 0.000 0.750 118 M CB 1.324 33.912 32.600 -0.020 0.000 1.788 118 M HN -0.185 nan 8.290 nan 0.000 0.428 119 D N 1.181 121.582 120.400 0.002 0.000 2.329 119 D HA 0.282 4.922 4.640 0.001 0.000 0.246 119 D C -2.359 173.916 176.300 -0.041 0.000 1.111 119 D CA -1.061 52.934 54.000 -0.009 0.000 0.941 119 D CB 0.292 41.092 40.800 -0.001 0.000 1.169 119 D HN 0.141 nan 8.370 nan 0.000 0.441 120 P HA 0.170 nan 4.420 nan 0.000 0.268 120 P C -0.446 176.811 177.300 -0.071 0.000 1.485 120 P CA 0.278 63.352 63.100 -0.043 0.000 1.102 120 P CB 0.253 31.938 31.700 -0.024 0.000 1.501 121 L N 1.127 122.288 121.223 -0.103 0.000 2.421 121 L HA 0.460 4.800 4.340 0.001 0.000 0.267 121 L C 0.752 177.571 176.870 -0.084 0.000 1.036 121 L CA -1.233 53.519 54.840 -0.147 0.000 0.829 121 L CB 0.643 42.543 42.059 -0.266 0.000 1.437 121 L HN 0.102 nan 8.230 nan 0.000 0.488 122 D N 0.164 120.522 120.400 -0.070 0.000 2.378 122 D HA -0.019 4.621 4.640 0.001 0.000 0.238 122 D C -0.460 175.832 176.300 -0.014 0.000 1.180 122 D CA -0.002 53.985 54.000 -0.023 0.000 0.895 122 D CB 0.440 41.243 40.800 0.004 0.000 1.192 122 D HN 0.353 nan 8.370 nan 0.000 0.438 123 D N 1.237 121.645 120.400 0.013 0.000 2.402 123 D HA -0.026 4.614 4.640 0.001 0.000 0.268 123 D C -1.449 174.877 176.300 0.043 0.000 1.294 123 D CA -1.325 52.704 54.000 0.048 0.000 0.945 123 D CB 0.900 41.733 40.800 0.054 0.000 1.112 123 D HN 0.052 nan 8.370 nan 0.000 0.517 124 P HA -0.155 nan 4.420 nan 0.000 0.219 124 P C 1.433 178.644 177.300 -0.149 0.000 1.150 124 P CA 0.848 63.882 63.100 -0.111 0.000 0.814 124 P CB 0.033 31.594 31.700 -0.231 0.000 0.787 125 F N 1.044 120.932 119.950 -0.102 0.000 2.084 125 F HA -0.048 4.479 4.527 0.001 0.000 0.296 125 F C 2.804 178.592 175.800 -0.021 0.000 1.111 125 F CA 1.466 59.359 58.000 -0.179 0.000 1.224 125 F CB -0.965 37.727 39.000 -0.513 0.000 0.991 125 F HN -0.237 nan 8.300 nan 0.000 0.471 126 R N 0.009 120.610 120.500 0.168 0.000 2.193 126 R HA 0.038 4.378 4.340 0.001 0.000 0.213 126 R C 2.303 178.665 176.300 0.102 0.000 1.055 126 R CA 0.744 56.928 56.100 0.140 0.000 0.995 126 R CB -0.579 29.774 30.300 0.088 0.000 0.893 126 R HN 0.276 nan 8.270 nan 0.000 0.459 127 A N 1.411 124.275 122.820 0.074 0.000 1.877 127 A HA -0.130 4.190 4.320 0.001 0.000 0.216 127 A C 1.983 179.597 177.584 0.049 0.000 1.186 127 A CA 1.035 53.104 52.037 0.054 0.000 0.620 127 A CB -0.300 18.722 19.000 0.037 0.000 0.822 127 A HN 0.071 nan 8.150 nan 0.000 0.443 128 L N 0.293 121.546 121.223 0.050 0.000 2.083 128 L HA -0.155 4.185 4.340 0.001 0.000 0.209 128 L C 1.969 178.869 176.870 0.051 0.000 1.083 128 L CA 1.818 56.680 54.840 0.037 0.000 0.752 128 L CB -1.616 40.470 42.059 0.044 0.000 0.899 128 L HN 0.379 nan 8.230 nan 0.000 0.433 129 D N -0.237 120.232 120.400 0.116 0.000 2.106 129 D HA -0.203 4.437 4.640 0.001 0.000 0.191 129 D C 2.302 178.623 176.300 0.035 0.000 0.997 129 D CA 1.171 55.229 54.000 0.096 0.000 0.834 129 D CB -0.013 40.880 40.800 0.155 0.000 0.956 129 D HN 0.315 nan 8.370 nan 0.000 0.448 130 R N 0.156 120.677 120.500 0.036 0.000 2.081 130 R HA -0.077 4.264 4.340 0.001 0.000 0.235 130 R C 2.304 178.589 176.300 -0.026 0.000 1.131 130 R CA 0.419 56.526 56.100 0.012 0.000 0.960 130 R CB -0.374 29.942 30.300 0.026 0.000 0.856 130 R HN 0.210 nan 8.270 nan 0.000 0.436 131 L N 0.898 122.095 121.223 -0.044 0.000 1.973 131 L HA -0.129 4.211 4.340 0.001 0.000 0.208 131 L C 1.858 178.637 176.870 -0.151 0.000 1.073 131 L CA 1.726 56.488 54.840 -0.129 0.000 0.746 131 L CB -0.700 41.274 42.059 -0.142 0.000 0.891 131 L HN 0.160 nan 8.230 nan 0.000 0.433 132 L N 0.401 121.559 121.223 -0.107 0.000 2.551 132 L HA -0.175 4.165 4.340 0.001 0.000 0.230 132 L C 2.425 179.244 176.870 -0.084 0.000 1.163 132 L CA 1.248 56.028 54.840 -0.100 0.000 0.826 132 L CB -0.779 41.236 42.059 -0.073 0.000 0.943 132 L HN 0.396 nan 8.230 nan 0.000 0.452 133 E N -0.421 119.736 120.200 -0.071 0.000 2.166 133 E HA -0.074 4.276 4.350 0.001 0.000 0.192 133 E C 1.358 177.920 176.600 -0.063 0.000 0.967 133 E CA 0.476 56.844 56.400 -0.055 0.000 0.840 133 E CB 0.280 29.960 29.700 -0.032 0.000 0.795 133 E HN 0.602 nan 8.360 nan 0.000 0.470 134 E N 0.323 120.474 120.200 -0.080 0.000 2.496 134 E HA 0.110 4.460 4.350 0.001 0.000 0.202 134 E C -0.656 175.871 176.600 -0.123 0.000 1.021 134 E CA 0.048 56.400 56.400 -0.080 0.000 1.015 134 E CB 0.568 30.233 29.700 -0.059 0.000 1.102 134 E HN -0.055 nan 8.360 nan 0.000 0.452 135 E N 1.615 121.727 120.200 -0.147 0.000 2.367 135 E HA 0.268 4.619 4.350 0.001 0.000 0.292 135 E C -1.022 175.500 176.600 -0.129 0.000 0.900 135 E CA -0.522 55.770 56.400 -0.180 0.000 0.807 135 E CB 1.609 31.088 29.700 -0.369 0.000 1.337 135 E HN 0.033 nan 8.360 nan 0.000 0.394 136 K N 0.706 121.053 120.400 -0.088 0.000 2.238 136 K HA 0.957 5.277 4.320 0.001 0.000 0.239 136 K C -0.369 176.196 176.600 -0.057 0.000 0.987 136 K CA -1.062 55.181 56.287 -0.073 0.000 0.857 136 K CB 2.393 34.855 32.500 -0.064 0.000 1.154 136 K HN 0.566 nan 8.250 nan 0.000 0.439 137 A N 0.491 123.271 122.820 -0.066 0.000 2.569 137 A HA 0.247 4.568 4.320 0.001 0.000 0.292 137 A C -0.199 177.303 177.584 -0.136 0.000 1.032 137 A CA -0.591 51.410 52.037 -0.061 0.000 0.669 137 A CB 0.546 19.545 19.000 -0.001 0.000 1.290 137 A HN 0.634 nan 8.150 nan 0.000 0.422 138 D N -0.436 119.837 120.400 -0.212 0.000 2.149 138 D HA -0.067 4.573 4.640 0.001 0.000 0.198 138 D C -0.252 175.610 176.300 -0.731 0.000 0.990 138 D CA 2.378 56.077 54.000 -0.502 0.000 0.839 138 D CB -0.066 40.357 40.800 -0.629 0.000 0.948 138 D HN 0.476 nan 8.370 nan 0.000 0.460 139 Y N -1.217 119.052 120.300 -0.051 0.000 2.553 139 Y HA 0.456 5.006 4.550 0.001 0.000 0.347 139 Y C -0.207 175.620 175.900 -0.122 0.000 1.019 139 Y CA -1.105 56.892 58.100 -0.171 0.000 1.032 139 Y CB 2.147 40.497 38.460 -0.184 0.000 1.284 139 Y HN -0.430 nan 8.280 nan 0.000 0.466 140 V N 3.717 123.610 119.914 -0.036 0.000 2.525 140 V HA 0.424 4.545 4.120 0.001 0.000 0.299 140 V C -1.322 174.760 176.094 -0.021 0.000 1.034 140 V CA -0.641 61.651 62.300 -0.014 0.000 0.863 140 V CB 1.866 33.658 31.823 -0.052 0.000 0.999 140 V HN 0.548 nan 8.190 nan 0.000 0.423 141 L N 7.049 128.320 121.223 0.081 0.000 2.319 141 L HA 0.772 5.112 4.340 0.001 0.000 0.281 141 L C -0.716 176.094 176.870 -0.100 0.000 1.005 141 L CA -0.012 54.893 54.840 0.107 0.000 0.828 141 L CB 1.719 43.986 42.059 0.347 0.000 1.227 141 L HN 0.427 nan 8.230 nan 0.000 0.415 142 V N 4.840 124.676 119.914 -0.130 0.000 2.417 142 V HA 0.473 4.593 4.120 0.001 0.000 0.291 142 V C -0.191 175.765 176.094 -0.229 0.000 1.024 142 V CA -0.672 61.488 62.300 -0.233 0.000 0.861 142 V CB 1.590 33.333 31.823 -0.133 0.000 0.985 142 V HN 0.798 nan 8.190 nan 0.000 0.436 143 E N 3.731 123.749 120.200 -0.304 0.000 2.175 143 E HA 0.553 4.904 4.350 0.001 0.000 0.278 143 E C -1.581 174.978 176.600 -0.067 0.000 0.969 143 E CA -0.520 55.786 56.400 -0.156 0.000 0.796 143 E CB 1.963 31.683 29.700 0.035 0.000 1.104 143 E HN 0.476 nan 8.360 nan 0.000 0.395 144 V N 5.574 125.466 119.914 -0.036 0.000 2.313 144 V HA 0.104 4.224 4.120 0.001 0.000 0.278 144 V C -0.081 176.049 176.094 0.061 0.000 1.017 144 V CA -0.654 61.644 62.300 -0.004 0.000 0.823 144 V CB 0.907 32.715 31.823 -0.025 0.000 1.010 144 V HN 0.671 nan 8.190 nan 0.000 0.443 145 H N 4.981 124.048 119.070 -0.006 0.000 2.872 145 H HA 0.695 5.251 4.556 0.001 0.000 0.273 145 H C -0.184 175.103 175.328 -0.068 0.000 1.205 145 H CA 0.299 56.356 56.048 0.014 0.000 1.342 145 H CB 0.905 30.695 29.762 0.047 0.000 1.469 145 H HN 0.798 nan 8.280 nan 0.000 0.487 146 A N 3.776 126.473 122.820 -0.206 0.000 2.602 146 A HA 0.233 4.553 4.320 0.001 0.000 0.290 146 A C 0.438 177.975 177.584 -0.078 0.000 1.114 146 A CA -0.700 51.222 52.037 -0.191 0.000 0.683 146 A CB 1.651 20.604 19.000 -0.078 0.000 1.281 146 A HN 0.619 nan 8.150 nan 0.000 0.416 147 E N 0.564 120.772 120.200 0.014 0.000 2.099 147 E HA 0.327 4.677 4.350 0.001 0.000 0.191 147 E C 0.892 177.614 176.600 0.205 0.000 0.962 147 E CA 1.150 57.679 56.400 0.214 0.000 0.826 147 E CB 0.029 29.919 29.700 0.316 0.000 0.788 147 E HN 1.017 nan 8.360 nan 0.000 0.461 148 A N 0.734 123.656 122.820 0.169 0.000 2.404 148 A HA 0.233 4.554 4.320 0.001 0.000 0.273 148 A C 1.185 178.831 177.584 0.104 0.000 1.144 148 A CA 0.408 52.535 52.037 0.150 0.000 0.806 148 A CB 0.049 19.044 19.000 -0.008 0.000 1.080 148 A HN 0.416 nan 8.150 nan 0.000 0.509 149 T N 0.247 114.874 114.554 0.120 0.000 2.915 149 T HA -0.186 4.165 4.350 0.001 0.000 0.269 149 T C 1.879 176.646 174.700 0.112 0.000 1.071 149 T CA 1.717 63.887 62.100 0.116 0.000 1.132 149 T CB -0.580 68.356 68.868 0.115 0.000 0.878 149 T HN 1.023 nan 8.240 nan 0.000 0.479 150 S N 1.602 117.356 115.700 0.090 0.000 2.368 150 S HA -0.130 4.341 4.470 0.001 0.000 0.224 150 S C 2.088 176.740 174.600 0.087 0.000 1.029 150 S CA 1.135 59.381 58.200 0.076 0.000 0.988 150 S CB -0.600 62.629 63.200 0.048 0.000 0.838 150 S HN 0.683 nan 8.310 nan 0.000 0.462 151 E N 1.425 121.667 120.200 0.070 0.000 2.106 151 E HA -0.137 4.213 4.350 0.001 0.000 0.192 151 E C 2.036 178.687 176.600 0.084 0.000 0.984 151 E CA 1.010 57.464 56.400 0.089 0.000 0.806 151 E CB -0.057 29.659 29.700 0.027 0.000 0.750 151 E HN 0.599 nan 8.360 nan 0.000 0.458 152 K N -0.092 120.359 120.400 0.086 0.000 2.025 152 K HA -0.107 4.213 4.320 0.001 0.000 0.207 152 K C 2.229 178.914 176.600 0.143 0.000 1.049 152 K CA 1.583 57.943 56.287 0.121 0.000 0.933 152 K CB -0.129 32.477 32.500 0.176 0.000 0.714 152 K HN 0.218 nan 8.250 nan 0.000 0.438 153 M N 0.350 120.018 119.600 0.114 0.000 2.213 153 M HA -0.142 4.338 4.480 0.001 0.000 0.263 153 M C 2.354 178.721 176.300 0.112 0.000 1.062 153 M CA 1.384 56.673 55.300 -0.019 0.000 1.105 153 M CB -0.253 32.373 32.600 0.044 0.000 1.385 153 M HN 0.228 nan 8.290 nan 0.000 0.417 154 A N 0.325 123.258 122.820 0.189 0.000 1.897 154 A HA -0.081 4.240 4.320 0.001 0.000 0.215 154 A C 2.059 179.882 177.584 0.398 0.000 1.181 154 A CA 1.141 53.357 52.037 0.300 0.000 0.620 154 A CB -0.781 18.408 19.000 0.316 0.000 0.821 154 A HN 0.419 nan 8.150 nan 0.000 0.443 155 L N -0.648 120.698 121.223 0.205 0.000 2.046 155 L HA -0.212 4.129 4.340 0.001 0.000 0.208 155 L C 3.104 180.025 176.870 0.085 0.000 1.077 155 L CA 1.061 55.884 54.840 -0.028 0.000 0.747 155 L CB -0.463 41.430 42.059 -0.277 0.000 0.896 155 L HN 0.456 nan 8.230 nan 0.000 0.432 156 A N -0.920 121.915 122.820 0.024 0.000 1.858 156 A HA -0.248 4.073 4.320 0.001 0.000 0.216 156 A C 2.161 179.682 177.584 -0.106 0.000 1.190 156 A CA 1.519 53.508 52.037 -0.081 0.000 0.617 156 A CB -0.838 17.949 19.000 -0.355 0.000 0.827 156 A HN 0.415 nan 8.150 nan 0.000 0.443 157 H N -2.671 116.399 119.070 -0.001 0.000 2.387 157 H HA -0.160 4.396 4.556 0.001 0.000 0.299 157 H C 1.959 177.352 175.328 0.108 0.000 1.090 157 H CA 2.018 58.082 56.048 0.026 0.000 1.332 157 H CB -0.430 29.346 29.762 0.023 0.000 1.386 157 H HN 0.671 nan 8.280 nan 0.000 0.516 158 Y N 0.809 121.217 120.300 0.180 0.000 2.333 158 Y HA -0.141 4.409 4.550 0.001 0.000 0.290 158 Y C 1.703 177.656 175.900 0.088 0.000 1.144 158 Y CA 0.781 58.980 58.100 0.166 0.000 1.228 158 Y CB -0.016 38.637 38.460 0.322 0.000 0.985 158 Y HN 0.008 nan 8.280 nan 0.000 0.542 159 L N -0.231 121.043 121.223 0.085 0.000 2.585 159 L HA 0.089 4.429 4.340 0.001 0.000 0.226 159 L C 0.141 176.983 176.870 -0.046 0.000 1.113 159 L CA 0.258 55.085 54.840 -0.021 0.000 0.876 159 L CB -0.688 41.378 42.059 0.012 0.000 1.072 159 L HN -0.030 nan 8.230 nan 0.000 0.468 160 D N 0.561 120.943 120.400 -0.030 0.000 2.531 160 D HA 0.280 4.921 4.640 0.001 0.000 0.239 160 D C 1.458 177.735 176.300 -0.038 0.000 1.144 160 D CA 1.427 55.407 54.000 -0.032 0.000 0.869 160 D CB 0.564 41.359 40.800 -0.008 0.000 1.160 160 D HN 0.334 nan 8.370 nan 0.000 0.484 161 G N 3.995 112.775 108.800 -0.033 0.000 2.176 161 G HA2 -0.317 3.643 3.960 0.001 0.000 0.253 161 G HA3 -0.317 3.643 3.960 0.001 0.000 0.253 161 G C 1.255 176.123 174.900 -0.053 0.000 0.979 161 G CA 0.581 45.659 45.100 -0.036 0.000 0.641 161 G HN 0.580 nan 8.290 nan 0.000 0.530 162 R N -0.170 120.292 120.500 -0.064 0.000 2.215 162 R HA 0.561 4.902 4.340 0.001 0.000 0.190 162 R C 1.397 177.654 176.300 -0.072 0.000 0.968 162 R CA 0.669 56.725 56.100 -0.074 0.000 1.122 162 R CB 0.284 30.528 30.300 -0.092 0.000 1.151 162 R HN 0.539 nan 8.270 nan 0.000 0.582 163 A N 0.405 123.186 122.820 -0.064 0.000 2.293 163 A HA 0.350 4.670 4.320 0.001 0.000 0.302 163 A C 0.729 178.259 177.584 -0.091 0.000 1.119 163 A CA -0.386 51.608 52.037 -0.071 0.000 0.823 163 A CB 1.190 20.162 19.000 -0.047 0.000 1.097 163 A HN 0.161 nan 8.150 nan 0.000 0.491 164 S N 0.132 115.723 115.700 -0.183 0.000 2.414 164 S HA 0.354 4.825 4.470 0.001 0.000 0.227 164 S C 0.763 175.314 174.600 -0.081 0.000 1.022 164 S CA 1.066 59.074 58.200 -0.321 0.000 0.958 164 S CB -0.137 62.400 63.200 -1.106 0.000 0.797 164 S HN 1.489 nan 8.310 nan 0.000 0.493 165 A N 0.183 123.013 122.820 0.016 0.000 2.605 165 A HA 0.656 4.976 4.320 0.001 0.000 0.294 165 A C -1.662 175.968 177.584 0.076 0.000 1.062 165 A CA -0.561 51.560 52.037 0.141 0.000 0.682 165 A CB 1.154 20.350 19.000 0.326 0.000 1.278 165 A HN 0.047 nan 8.150 nan 0.000 0.410 166 V N 1.642 121.597 119.914 0.067 0.000 2.577 166 V HA 0.563 4.684 4.120 0.001 0.000 0.303 166 V C -0.752 175.301 176.094 -0.068 0.000 1.042 166 V CA -0.261 62.051 62.300 0.021 0.000 0.872 166 V CB 1.447 33.329 31.823 0.098 0.000 0.998 166 V HN 0.745 nan 8.190 nan 0.000 0.423 167 L N 3.804 124.912 121.223 -0.193 0.000 2.365 167 L HA 0.834 5.174 4.340 0.001 0.000 0.273 167 L C 0.602 177.313 176.870 -0.266 0.000 1.000 167 L CA -0.511 54.132 54.840 -0.329 0.000 0.819 167 L CB 2.147 43.871 42.059 -0.558 0.000 1.284 167 L HN 0.748 nan 8.230 nan 0.000 0.418 168 G N 0.672 109.331 108.800 -0.235 0.000 2.389 168 G HA2 0.695 4.655 3.960 0.001 0.000 0.328 168 G HA3 0.695 4.655 3.960 0.001 0.000 0.328 168 G C -0.369 174.507 174.900 -0.041 0.000 1.133 168 G CA -0.140 44.894 45.100 -0.109 0.000 0.891 168 G HN 0.587 nan 8.290 nan 0.000 0.485 169 T N -2.339 112.238 114.554 0.038 0.000 2.716 169 T HA 0.569 4.919 4.350 0.001 0.000 0.286 169 T C 0.220 174.893 174.700 -0.045 0.000 1.052 169 T CA -0.109 62.051 62.100 0.100 0.000 1.024 169 T CB 1.910 70.984 68.868 0.343 0.000 1.349 169 T HN 1.304 nan 8.240 nan 0.000 0.525 170 H N -2.016 116.875 119.070 -0.298 0.000 4.457 170 H HA -0.184 4.372 4.556 0.001 0.000 0.106 170 H C 1.218 176.157 175.328 -0.648 0.000 0.617 170 H CA 2.093 57.777 56.048 -0.608 0.000 1.147 170 H CB -1.772 27.492 29.762 -0.830 0.000 0.489 170 H HN 0.668 nan 8.280 nan 0.000 0.708 171 T N -0.535 113.782 114.554 -0.395 0.000 2.904 171 T HA -0.041 4.310 4.350 0.001 0.000 0.267 171 T C 0.672 175.218 174.700 -0.257 0.000 1.059 171 T CA 1.363 63.289 62.100 -0.290 0.000 1.137 171 T CB -0.292 68.515 68.868 -0.102 0.000 0.879 171 T HN 0.788 nan 8.240 nan 0.000 0.467 172 H N -1.771 117.245 119.070 -0.091 0.000 3.395 172 H HA -0.114 4.443 4.556 0.001 0.000 0.222 172 H C -0.602 174.670 175.328 -0.093 0.000 1.099 172 H CA 0.168 56.150 56.048 -0.109 0.000 1.182 172 H CB -1.631 28.029 29.762 -0.170 0.000 1.188 172 H HN 0.197 nan 8.280 nan 0.000 0.317 173 V N 1.849 121.778 119.914 0.024 0.000 2.525 173 V HA 0.306 4.426 4.120 0.001 0.000 0.299 173 V C -2.034 174.043 176.094 -0.029 0.000 1.034 173 V CA -1.588 60.726 62.300 0.023 0.000 0.863 173 V CB 2.151 33.986 31.823 0.021 0.000 0.999 173 V HN -0.040 nan 8.190 nan 0.000 0.423 174 P HA 0.148 nan 4.420 nan 0.000 0.267 174 P C -0.201 177.079 177.300 -0.035 0.000 1.205 174 P CA 0.260 63.303 63.100 -0.095 0.000 0.765 174 P CB 0.766 32.346 31.700 -0.201 0.000 0.828 175 T N 0.624 115.165 114.554 -0.022 0.000 2.929 175 T HA 0.386 4.736 4.350 0.001 0.000 0.284 175 T C 0.094 174.796 174.700 0.004 0.000 1.014 175 T CA -0.900 61.195 62.100 -0.008 0.000 1.051 175 T CB 1.054 69.913 68.868 -0.015 0.000 1.028 175 T HN 0.184 nan 8.240 nan 0.000 0.485 176 L N 3.284 124.517 121.223 0.017 0.000 2.657 176 L HA 0.417 4.757 4.340 0.001 0.000 0.239 176 L C -0.140 176.752 176.870 0.036 0.000 1.215 176 L CA -0.110 54.746 54.840 0.026 0.000 1.161 176 L CB -0.516 41.559 42.059 0.026 0.000 1.436 176 L HN 0.889 nan 8.230 nan 0.000 0.414 177 D N 0.562 120.983 120.400 0.035 0.000 2.712 177 D HA 0.194 4.834 4.640 0.001 0.000 0.300 177 D C 0.208 176.551 176.300 0.072 0.000 1.521 177 D CA -0.163 53.877 54.000 0.067 0.000 0.790 177 D CB 0.133 40.996 40.800 0.104 0.000 1.155 177 D HN 0.291 nan 8.370 nan 0.000 0.456 178 A N 0.801 123.644 122.820 0.038 0.000 2.520 178 A HA 0.553 4.873 4.320 0.001 0.000 0.245 178 A C 0.683 178.314 177.584 0.079 0.000 1.072 178 A CA 0.729 52.788 52.037 0.036 0.000 0.761 178 A CB 0.024 19.041 19.000 0.029 0.000 1.004 178 A HN 0.534 nan 8.150 nan 0.000 0.499 179 T N 0.284 114.904 114.554 0.110 0.000 2.658 179 T HA 0.598 4.948 4.350 0.001 0.000 0.305 179 T C -0.783 173.985 174.700 0.112 0.000 1.551 179 T CA -1.072 61.093 62.100 0.108 0.000 0.985 179 T CB 0.829 69.765 68.868 0.113 0.000 1.731 179 T HN 0.691 nan 8.240 nan 0.000 0.486 180 R N 0.432 120.984 120.500 0.086 0.000 2.387 180 R HA 0.648 4.988 4.340 0.001 0.000 0.314 180 R C -0.251 176.078 176.300 0.048 0.000 0.958 180 R CA -0.838 55.305 56.100 0.073 0.000 0.846 180 R CB 1.456 31.794 30.300 0.064 0.000 1.147 180 R HN 0.471 nan 8.270 nan 0.000 0.447 181 L N 3.791 125.027 121.223 0.021 0.000 2.476 181 L HA 0.163 4.503 4.340 0.001 0.000 0.255 181 L C -1.203 175.680 176.870 0.022 0.000 1.218 181 L CA -1.776 53.052 54.840 -0.020 0.000 0.819 181 L CB 0.358 42.352 42.059 -0.109 0.000 1.119 181 L HN 0.285 nan 8.230 nan 0.000 0.485 182 P HA -0.207 nan 4.420 nan 0.000 0.217 182 P C 0.375 177.695 177.300 0.033 0.000 1.158 182 P CA 1.686 64.814 63.100 0.048 0.000 0.887 182 P CB 0.123 31.864 31.700 0.068 0.000 0.792 183 K N -1.636 118.779 120.400 0.026 0.000 2.520 183 K HA 0.322 4.642 4.320 0.001 0.000 0.205 183 K C 1.175 177.783 176.600 0.013 0.000 1.035 183 K CA 0.552 56.847 56.287 0.015 0.000 1.188 183 K CB -0.254 32.249 32.500 0.005 0.000 0.894 183 K HN 0.186 nan 8.250 nan 0.000 0.497 184 G N 0.608 109.422 108.800 0.022 0.000 2.317 184 G HA2 -0.269 3.691 3.960 0.001 0.000 0.227 184 G HA3 -0.269 3.691 3.960 0.001 0.000 0.227 184 G C 0.425 175.348 174.900 0.038 0.000 1.042 184 G CA -0.065 45.055 45.100 0.032 0.000 0.623 184 G HN 0.327 nan 8.290 nan 0.000 0.509 185 T N 3.114 117.680 114.554 0.020 0.000 2.866 185 T HA 0.394 4.744 4.350 0.001 0.000 0.293 185 T C 0.924 175.664 174.700 0.067 0.000 1.005 185 T CA 0.309 62.425 62.100 0.027 0.000 1.162 185 T CB 0.608 69.475 68.868 -0.003 0.000 0.968 185 T HN 0.410 nan 8.240 nan 0.000 0.530 186 L N 3.582 124.873 121.223 0.113 0.000 2.417 186 L HA 0.534 4.875 4.340 0.001 0.000 0.268 186 L C -0.281 176.698 176.870 0.181 0.000 1.158 186 L CA -0.612 54.314 54.840 0.144 0.000 0.819 186 L CB 0.418 42.581 42.059 0.173 0.000 1.112 186 L HN 0.687 nan 8.230 nan 0.000 0.458 187 Y N 2.058 122.359 120.300 0.003 0.000 2.558 187 Y HA 0.394 4.944 4.550 0.001 0.000 0.333 187 Y C -1.262 174.630 175.900 -0.012 0.000 1.125 187 Y CA -0.766 57.320 58.100 -0.023 0.000 1.039 187 Y CB 1.604 40.028 38.460 -0.060 0.000 1.331 187 Y HN 0.581 nan 8.280 nan 0.000 0.456 188 Q N 3.397 122.625 119.800 -0.952 0.000 2.295 188 Q HA 0.290 4.631 4.340 0.001 0.000 0.268 188 Q C -0.679 174.732 176.000 -0.982 0.000 1.010 188 Q CA -0.266 55.113 55.803 -0.707 0.000 0.856 188 Q CB 2.480 31.043 28.738 -0.291 0.000 1.349 188 Q HN 0.962 nan 8.270 nan 0.000 0.412 189 T N 2.239 116.414 114.554 -0.631 0.000 2.684 189 T HA -0.126 4.224 4.350 0.001 0.000 0.267 189 T C -0.170 174.417 174.700 -0.187 0.000 1.036 189 T CA 1.807 63.729 62.100 -0.296 0.000 1.148 189 T CB -0.091 68.776 68.868 -0.001 0.000 0.863 189 T HN 0.621 nan 8.240 nan 0.000 0.436 190 D N -1.045 119.270 120.400 -0.142 0.000 2.891 190 D HA 0.358 4.998 4.640 0.001 0.000 0.224 190 D C 0.651 176.925 176.300 -0.043 0.000 1.321 190 D CA -0.353 53.600 54.000 -0.078 0.000 0.929 190 D CB 1.565 42.337 40.800 -0.046 0.000 1.551 190 D HN -0.206 nan 8.370 nan 0.000 0.574 191 V N 2.705 122.623 119.914 0.006 0.000 2.407 191 V HA 0.199 4.319 4.120 0.001 0.000 0.248 191 V C 1.374 177.518 176.094 0.084 0.000 1.055 191 V CA 1.632 63.989 62.300 0.095 0.000 1.049 191 V CB -1.399 30.591 31.823 0.279 0.000 0.662 191 V HN 0.945 nan 8.190 nan 0.000 0.455 192 G N -0.691 108.139 108.800 0.051 0.000 2.555 192 G HA2 -0.118 3.842 3.960 0.001 0.000 0.686 192 G HA3 -0.118 3.842 3.960 0.001 0.000 0.686 192 G C -0.750 174.203 174.900 0.088 0.000 1.275 192 G CA -0.123 44.965 45.100 -0.020 0.000 0.871 192 G HN 0.319 nan 8.290 nan 0.000 0.603 193 M N 0.429 120.103 119.600 0.123 0.000 2.314 193 M HA 0.671 5.152 4.480 0.001 0.000 0.342 193 M C -0.080 176.382 176.300 0.270 0.000 1.171 193 M CA -0.370 55.020 55.300 0.149 0.000 1.098 193 M CB 1.279 33.864 32.600 -0.025 0.000 1.559 193 M HN 0.549 nan 8.290 nan 0.000 0.459 194 T N 4.108 118.741 114.554 0.131 0.000 2.853 194 T HA 0.712 5.062 4.350 0.001 0.000 0.317 194 T C -0.142 174.620 174.700 0.103 0.000 1.059 194 T CA -0.205 61.964 62.100 0.116 0.000 0.954 194 T CB 0.655 69.454 68.868 -0.114 0.000 0.994 194 T HN 0.955 nan 8.240 nan 0.000 0.479 195 G N 1.503 110.415 108.800 0.186 0.000 2.325 195 G HA2 0.390 4.350 3.960 0.001 0.000 0.295 195 G HA3 0.390 4.350 3.960 0.001 0.000 0.295 195 G C -0.743 174.240 174.900 0.137 0.000 1.274 195 G CA -0.675 44.485 45.100 0.100 0.000 0.857 195 G HN 0.485 nan 8.290 nan 0.000 0.499 196 T N -0.400 114.172 114.554 0.029 0.000 2.851 196 T HA 0.412 4.762 4.350 0.001 0.000 0.298 196 T C 0.298 174.995 174.700 -0.004 0.000 0.977 196 T CA 0.130 62.223 62.100 -0.012 0.000 1.126 196 T CB 0.238 69.057 68.868 -0.080 0.000 0.916 196 T HN 0.366 nan 8.240 nan 0.000 0.529 197 Y N 2.646 122.888 120.300 -0.096 0.000 2.457 197 Y HA 0.219 4.769 4.550 0.001 0.000 0.263 197 Y C 1.352 177.326 175.900 0.123 0.000 1.164 197 Y CA -0.062 58.048 58.100 0.016 0.000 1.274 197 Y CB -0.029 38.464 38.460 0.054 0.000 1.097 197 Y HN 0.792 nan 8.280 nan 0.000 0.523 198 H N 0.361 119.484 119.070 0.089 0.000 2.970 198 H HA 0.347 4.904 4.556 0.001 0.000 0.226 198 H C 0.213 175.539 175.328 -0.004 0.000 1.909 198 H CA 0.024 56.094 56.048 0.037 0.000 1.388 198 H CB -0.140 29.639 29.762 0.028 0.000 1.773 198 H HN 0.183 nan 8.280 nan 0.000 0.559 199 S N 1.066 116.811 115.700 0.075 0.000 2.654 199 S HA 0.216 4.686 4.470 0.001 0.000 0.267 199 S C -1.161 173.386 174.600 -0.088 0.000 1.151 199 S CA -1.166 57.026 58.200 -0.012 0.000 0.873 199 S CB 1.221 64.392 63.200 -0.047 0.000 1.181 199 S HN 0.311 nan 8.310 nan 0.000 0.489 200 I N 1.117 121.590 120.570 -0.162 0.000 2.420 200 I HA 0.519 4.690 4.170 0.001 0.000 0.282 200 I C -0.324 175.502 176.117 -0.485 0.000 1.019 200 I CA -0.912 60.199 61.300 -0.315 0.000 1.130 200 I CB 0.359 38.144 38.000 -0.359 0.000 1.262 200 I HN 0.778 nan 8.210 nan 0.000 0.454 201 I N 6.418 126.757 120.570 -0.385 0.000 5.805 201 I HA -0.260 3.911 4.170 0.001 0.000 0.126 201 I C 1.217 177.136 176.117 -0.330 0.000 1.817 201 I CA 1.347 62.417 61.300 -0.383 0.000 2.039 201 I CB -2.360 35.427 38.000 -0.355 0.000 3.393 201 I HN 1.113 nan 8.210 nan 0.000 0.170 202 G N -0.587 108.058 108.800 -0.259 0.000 2.199 202 G HA2 -0.103 3.858 3.960 0.001 0.000 0.254 202 G HA3 -0.103 3.858 3.960 0.001 0.000 0.254 202 G C 0.585 175.517 174.900 0.054 0.000 0.982 202 G CA 0.309 45.341 45.100 -0.114 0.000 0.632 202 G HN 1.445 nan 8.290 nan 0.000 0.529 203 G N -0.327 108.516 108.800 0.071 0.000 2.434 203 G HA2 0.599 4.559 3.960 0.001 0.000 0.330 203 G HA3 0.599 4.559 3.960 0.001 0.000 0.330 203 G C -0.114 174.788 174.900 0.004 0.000 1.155 203 G CA -0.365 44.727 45.100 -0.012 0.000 0.917 203 G HN 0.405 nan 8.290 nan 0.000 0.493 204 E N -0.112 120.029 120.200 -0.098 0.000 2.502 204 E HA -0.024 4.326 4.350 0.001 0.000 0.261 204 E C 1.290 177.937 176.600 0.079 0.000 0.974 204 E CA -0.351 56.033 56.400 -0.026 0.000 0.936 204 E CB 1.389 31.046 29.700 -0.071 0.000 0.926 204 E HN 0.170 nan 8.360 nan 0.000 0.459 205 V N 3.669 123.618 119.914 0.058 0.000 2.295 205 V HA -0.260 3.860 4.120 0.001 0.000 0.246 205 V C 2.010 178.169 176.094 0.108 0.000 1.049 205 V CA 1.683 64.031 62.300 0.081 0.000 1.024 205 V CB -0.405 31.441 31.823 0.038 0.000 0.648 205 V HN 0.623 nan 8.190 nan 0.000 0.447 206 E N 0.218 120.454 120.200 0.060 0.000 2.058 206 E HA -0.189 4.162 4.350 0.001 0.000 0.194 206 E C 2.349 178.978 176.600 0.048 0.000 0.997 206 E CA 1.971 58.399 56.400 0.047 0.000 0.801 206 E CB -0.787 28.922 29.700 0.016 0.000 0.746 206 E HN 0.609 nan 8.360 nan 0.000 0.450 207 T N 0.915 115.479 114.554 0.018 0.000 2.652 207 T HA -0.146 4.205 4.350 0.001 0.000 0.267 207 T C 1.758 176.437 174.700 -0.036 0.000 1.039 207 T CA 1.272 63.342 62.100 -0.051 0.000 1.153 207 T CB -0.476 68.301 68.868 -0.151 0.000 0.863 207 T HN 0.070 nan 8.240 nan 0.000 0.428 208 F N 0.748 120.711 119.950 0.022 0.000 2.171 208 F HA -0.021 4.507 4.527 0.001 0.000 0.300 208 F C 2.227 178.153 175.800 0.209 0.000 1.090 208 F CA 0.616 58.686 58.000 0.118 0.000 1.293 208 F CB -0.391 38.698 39.000 0.148 0.000 1.013 208 F HN 0.060 nan 8.300 nan 0.000 0.486 209 L N -0.158 121.253 121.223 0.314 0.000 2.012 209 L HA -0.206 4.134 4.340 0.001 0.000 0.210 209 L C 2.595 179.578 176.870 0.189 0.000 1.073 209 L CA 2.085 57.069 54.840 0.239 0.000 0.748 209 L CB -1.677 40.461 42.059 0.131 0.000 0.891 209 L HN 0.169 nan 8.230 nan 0.000 0.431 210 A N -0.377 122.505 122.820 0.103 0.000 1.940 210 A HA -0.248 4.073 4.320 0.001 0.000 0.219 210 A C 2.346 179.946 177.584 0.026 0.000 1.176 210 A CA 1.636 53.702 52.037 0.048 0.000 0.631 210 A CB -0.461 18.542 19.000 0.005 0.000 0.814 210 A HN 0.429 nan 8.150 nan 0.000 0.446 211 R N -1.748 118.746 120.500 -0.009 0.000 2.073 211 R HA -0.106 4.235 4.340 0.001 0.000 0.234 211 R C 1.878 178.103 176.300 -0.125 0.000 1.134 211 R CA 1.773 57.797 56.100 -0.127 0.000 0.952 211 R CB -0.513 29.616 30.300 -0.285 0.000 0.850 211 R HN 0.575 nan 8.270 nan 0.000 0.433 212 F N 0.632 120.610 119.950 0.047 0.000 2.259 212 F HA -0.067 4.460 4.527 0.001 0.000 0.298 212 F C 2.131 177.948 175.800 0.030 0.000 1.088 212 F CA 0.900 58.929 58.000 0.049 0.000 1.358 212 F CB -0.056 38.985 39.000 0.068 0.000 1.040 212 F HN -0.058 nan 8.300 nan 0.000 0.505 213 L N -0.755 120.583 121.223 0.193 0.000 2.162 213 L HA -0.097 4.243 4.340 0.001 0.000 0.205 213 L C 2.505 179.412 176.870 0.062 0.000 1.086 213 L CA 1.684 56.592 54.840 0.113 0.000 0.778 213 L CB -0.784 41.329 42.059 0.089 0.000 0.928 213 L HN 0.231 nan 8.230 nan 0.000 0.446 214 T N -4.561 110.015 114.554 0.037 0.000 3.040 214 T HA 0.164 4.515 4.350 0.001 0.000 0.252 214 T C 1.549 176.247 174.700 -0.003 0.000 1.064 214 T CA 0.586 62.693 62.100 0.012 0.000 1.110 214 T CB 0.512 69.380 68.868 -0.000 0.000 0.921 214 T HN 0.385 nan 8.240 nan 0.000 0.480 215 G N 1.719 110.507 108.800 -0.021 0.000 2.155 215 G HA2 -0.269 3.691 3.960 0.001 0.000 0.257 215 G HA3 -0.269 3.691 3.960 0.001 0.000 0.257 215 G C 0.102 174.971 174.900 -0.051 0.000 0.983 215 G CA 0.257 45.332 45.100 -0.043 0.000 0.676 215 G HN 0.732 nan 8.290 nan 0.000 0.528 216 R N 0.133 120.603 120.500 -0.049 0.000 2.732 216 R HA 0.546 4.886 4.340 0.001 0.000 0.278 216 R C -2.549 173.712 176.300 -0.064 0.000 0.976 216 R CA -2.178 53.894 56.100 -0.046 0.000 0.963 216 R CB 1.069 31.351 30.300 -0.030 0.000 1.150 216 R HN 0.007 nan 8.270 nan 0.000 0.478 217 P HA -0.087 nan 4.420 nan 0.000 0.261 217 P C -1.180 176.079 177.300 -0.068 0.000 1.173 217 P CA 0.477 63.540 63.100 -0.062 0.000 0.760 217 P CB 0.563 32.239 31.700 -0.040 0.000 0.783 218 Q N 3.441 123.186 119.800 -0.092 0.000 2.350 218 Q HA 0.276 4.617 4.340 0.001 0.000 0.255 218 Q C -2.434 173.509 176.000 -0.095 0.000 0.951 218 Q CA -1.851 53.893 55.803 -0.099 0.000 0.751 218 Q CB 1.567 30.222 28.738 -0.138 0.000 1.296 218 Q HN 0.393 nan 8.270 nan 0.000 0.453 219 P HA -0.001 nan 4.420 nan 0.000 0.265 219 P C -0.262 177.036 177.300 -0.002 0.000 1.187 219 P CA -0.183 62.915 63.100 -0.002 0.000 0.766 219 P CB 0.559 32.265 31.700 0.010 0.000 0.820 220 F N 3.841 123.744 119.950 -0.078 0.000 2.529 220 F HA 0.184 4.711 4.527 0.000 0.000 0.365 220 F C 0.683 176.470 175.800 -0.022 0.000 1.102 220 F CA 0.153 58.112 58.000 -0.069 0.000 1.271 220 F CB 0.532 39.518 39.000 -0.024 0.000 1.120 220 F HN 0.229 nan 8.300 nan 0.000 0.579 221 R N 4.910 124.940 120.500 -0.783 0.000 2.483 221 R HA 0.540 4.881 4.340 0.001 0.000 0.303 221 R C -0.861 174.993 176.300 -0.742 0.000 0.987 221 R CA -0.988 54.827 56.100 -0.476 0.000 0.881 221 R CB 1.571 31.718 30.300 -0.255 0.000 1.177 221 R HN 0.768 nan 8.270 nan 0.000 0.451 222 A N 2.532 125.165 122.820 -0.311 0.000 2.524 222 A HA 0.461 4.781 4.320 0.001 0.000 0.250 222 A C 0.514 178.045 177.584 -0.088 0.000 1.078 222 A CA -0.109 51.883 52.037 -0.075 0.000 0.761 222 A CB 0.230 19.353 19.000 0.206 0.000 1.012 222 A HN 0.811 nan 8.150 nan 0.000 0.500 223 A N 3.048 125.822 122.820 -0.077 0.000 2.406 223 A HA 0.533 4.854 4.320 0.001 0.000 0.243 223 A C 0.263 177.844 177.584 -0.006 0.000 1.082 223 A CA -0.110 51.904 52.037 -0.039 0.000 0.786 223 A CB 0.211 19.197 19.000 -0.025 0.000 1.029 223 A HN 0.831 nan 8.150 nan 0.000 0.495 224 Q N -0.559 119.245 119.800 0.005 0.000 2.377 224 Q HA 0.730 5.071 4.340 0.001 0.000 0.271 224 Q C 0.026 176.038 176.000 0.020 0.000 1.077 224 Q CA 0.205 56.016 55.803 0.012 0.000 0.820 224 Q CB 2.056 30.803 28.738 0.015 0.000 1.347 224 Q HN 1.585 nan 8.270 nan 0.000 0.444 225 G N 0.880 109.681 108.800 0.002 0.000 2.359 225 G HA2 0.036 3.996 3.960 0.001 0.000 0.293 225 G HA3 0.036 3.996 3.960 0.001 0.000 0.293 225 G C -1.386 173.462 174.900 -0.088 0.000 1.300 225 G CA -1.004 44.087 45.100 -0.016 0.000 0.888 225 G HN 0.233 nan 8.290 nan 0.000 0.541 226 K N 0.382 120.683 120.400 -0.164 0.000 2.451 226 K HA 0.523 4.844 4.320 0.001 0.000 0.280 226 K C 0.729 177.211 176.600 -0.197 0.000 1.020 226 K CA 0.563 56.749 56.287 -0.169 0.000 1.008 226 K CB 1.021 33.422 32.500 -0.166 0.000 0.917 226 K HN 1.005 nan 8.250 nan 0.000 0.478 227 A N 3.596 126.373 122.820 -0.073 0.000 2.264 227 A HA 0.535 4.855 4.320 0.001 0.000 0.304 227 A C -0.162 177.423 177.584 0.000 0.000 1.100 227 A CA -0.507 51.542 52.037 0.019 0.000 0.839 227 A CB 0.682 19.752 19.000 0.117 0.000 1.121 227 A HN 0.693 nan 8.150 nan 0.000 0.496 228 R N 1.055 121.618 120.500 0.106 0.000 2.467 228 R HA 0.303 4.644 4.340 0.001 0.000 0.299 228 R C -1.551 174.831 176.300 0.136 0.000 1.120 228 R CA -0.434 55.666 56.100 -0.000 0.000 0.940 228 R CB 0.572 30.776 30.300 -0.161 0.000 1.161 228 R HN 0.679 nan 8.270 nan 0.000 0.506 229 F N 4.612 124.614 119.950 0.087 0.000 2.571 229 F HA 0.100 4.628 4.527 0.001 0.000 0.384 229 F C -0.413 175.381 175.800 -0.010 0.000 1.058 229 F CA 0.730 58.836 58.000 0.177 0.000 1.200 229 F CB 0.240 39.476 39.000 0.394 0.000 1.077 229 F HN 0.442 nan 8.300 nan 0.000 0.558 230 H N 5.251 124.259 119.070 -0.103 0.000 2.547 230 H HA 0.766 5.322 4.556 0.001 0.000 0.342 230 H C -0.626 174.618 175.328 -0.141 0.000 1.048 230 H CA -0.411 55.640 56.048 0.006 0.000 1.204 230 H CB 1.510 31.313 29.762 0.069 0.000 1.493 230 H HN 0.801 nan 8.280 nan 0.000 0.511 231 A N 2.186 125.128 122.820 0.203 0.000 2.557 231 A HA 0.689 5.009 4.320 0.001 0.000 0.292 231 A C -1.021 176.717 177.584 0.256 0.000 1.139 231 A CA -0.642 51.480 52.037 0.142 0.000 0.665 231 A CB 1.815 20.839 19.000 0.040 0.000 1.285 231 A HN 0.504 nan 8.150 nan 0.000 0.433 232 T N 1.552 116.234 114.554 0.214 0.000 2.991 232 T HA 0.458 4.808 4.350 0.001 0.000 0.303 232 T C -1.162 173.595 174.700 0.095 0.000 1.015 232 T CA -0.377 61.828 62.100 0.176 0.000 1.007 232 T CB 1.253 70.207 68.868 0.143 0.000 1.034 232 T HN 0.591 nan 8.240 nan 0.000 0.446 233 E N 2.754 123.004 120.200 0.083 0.000 2.259 233 E HA 0.467 4.818 4.350 0.001 0.000 0.281 233 E C -0.687 175.892 176.600 -0.036 0.000 1.027 233 E CA -0.503 55.916 56.400 0.033 0.000 0.838 233 E CB 1.252 31.042 29.700 0.150 0.000 1.066 233 E HN 0.396 nan 8.360 nan 0.000 0.401 234 L N 3.151 124.280 121.223 -0.156 0.000 2.325 234 L HA 0.392 4.732 4.340 0.001 0.000 0.281 234 L C -0.821 175.710 176.870 -0.564 0.000 1.004 234 L CA -1.071 53.525 54.840 -0.406 0.000 0.823 234 L CB 1.751 43.435 42.059 -0.625 0.000 1.236 234 L HN 0.316 nan 8.230 nan 0.000 0.415 235 V N 3.925 123.568 119.914 -0.451 0.000 2.293 235 V HA 0.380 4.501 4.120 0.001 0.000 0.275 235 V C -0.572 175.368 176.094 -0.256 0.000 1.021 235 V CA -0.343 61.768 62.300 -0.314 0.000 0.815 235 V CB 0.774 32.535 31.823 -0.104 0.000 1.025 235 V HN 0.337 nan 8.190 nan 0.000 0.448 236 F N 2.847 122.635 119.950 -0.270 0.000 2.427 236 F HA 0.723 5.251 4.527 0.001 0.000 0.346 236 F C 0.514 176.098 175.800 -0.359 0.000 1.120 236 F CA -1.404 56.272 58.000 -0.540 0.000 1.033 236 F CB 1.394 39.533 39.000 -1.436 0.000 1.126 236 F HN 0.449 nan 8.300 nan 0.000 0.462 237 E N -0.135 120.159 120.200 0.156 0.000 2.372 237 E HA 0.491 4.841 4.350 0.001 0.000 0.279 237 E C 0.102 176.883 176.600 0.301 0.000 0.946 237 E CA -0.719 55.833 56.400 0.254 0.000 0.769 237 E CB 2.191 31.971 29.700 0.133 0.000 1.230 237 E HN 0.725 nan 8.360 nan 0.000 0.442 238 G N 1.020 109.976 108.800 0.260 0.000 2.258 238 G HA2 -0.259 3.701 3.960 0.001 0.000 0.274 238 G HA3 -0.259 3.701 3.960 0.001 0.000 0.274 238 G C 0.936 175.927 174.900 0.152 0.000 1.021 238 G CA 0.922 46.119 45.100 0.163 0.000 0.798 238 G HN 1.356 nan 8.290 nan 0.000 0.507 239 G N -2.035 106.900 108.800 0.225 0.000 2.184 239 G HA2 -0.266 3.694 3.960 0.001 0.000 0.264 239 G HA3 -0.266 3.694 3.960 0.001 0.000 0.264 239 G C 0.402 175.440 174.900 0.230 0.000 0.975 239 G CA 1.028 46.152 45.100 0.040 0.000 0.642 239 G HN 1.016 nan 8.290 nan 0.000 0.536 240 R N 0.043 120.732 120.500 0.316 0.000 2.599 240 R HA 0.473 4.813 4.340 0.001 0.000 0.295 240 R C -2.946 173.487 176.300 0.222 0.000 0.963 240 R CA -2.296 53.928 56.100 0.206 0.000 0.883 240 R CB 1.569 31.944 30.300 0.125 0.000 1.171 240 R HN 0.003 nan 8.270 nan 0.000 0.450 241 P HA 0.036 nan 4.420 nan 0.000 0.265 241 P C 0.483 177.903 177.300 0.199 0.000 1.222 241 P CA 0.074 63.335 63.100 0.267 0.000 0.767 241 P CB 0.768 32.578 31.700 0.184 0.000 0.801 242 V N 2.889 122.915 119.914 0.186 0.000 2.690 242 V HA 0.341 4.461 4.120 0.001 0.000 0.240 242 V C 0.883 177.024 176.094 0.079 0.000 1.078 242 V CA 1.410 63.774 62.300 0.107 0.000 1.102 242 V CB -0.389 31.481 31.823 0.079 0.000 0.800 242 V HN 0.579 nan 8.190 nan 0.000 0.479 243 A N -0.470 122.383 122.820 0.055 0.000 2.594 243 A HA 0.845 5.165 4.320 0.001 0.000 0.291 243 A C -1.574 176.018 177.584 0.014 0.000 1.105 243 A CA -0.398 51.661 52.037 0.037 0.000 0.694 243 A CB 2.233 21.248 19.000 0.025 0.000 1.291 243 A HN 0.204 nan 8.150 nan 0.000 0.410 244 I N 0.487 121.076 120.570 0.031 0.000 2.610 244 I HA 0.580 4.750 4.170 0.001 0.000 0.289 244 I C -1.436 174.710 176.117 0.049 0.000 1.163 244 I CA 0.008 61.325 61.300 0.027 0.000 1.044 244 I CB 1.941 39.966 38.000 0.042 0.000 1.251 244 I HN 0.490 nan 8.210 nan 0.000 0.424 245 S N 7.785 123.525 115.700 0.066 0.000 2.736 245 S HA 0.493 4.963 4.470 0.001 0.000 0.285 245 S C -2.681 172.004 174.600 0.142 0.000 1.163 245 S CA -0.946 57.313 58.200 0.099 0.000 1.025 245 S CB 1.878 65.148 63.200 0.116 0.000 1.030 245 S HN 0.404 nan 8.310 nan 0.000 0.486 246 P HA 0.217 nan 4.420 nan 0.000 0.269 246 P C -1.254 176.190 177.300 0.240 0.000 1.215 246 P CA -0.075 63.126 63.100 0.169 0.000 0.780 246 P CB 0.272 32.045 31.700 0.123 0.000 0.898 247 Y N 2.173 122.566 120.300 0.154 0.000 2.477 247 Y HA 0.584 5.134 4.550 0.001 0.000 0.347 247 Y C -1.465 174.537 175.900 0.170 0.000 0.981 247 Y CA -0.736 57.467 58.100 0.172 0.000 1.033 247 Y CB 1.538 40.130 38.460 0.219 0.000 1.245 247 Y HN 0.088 nan 8.280 nan 0.000 0.455 248 V N 4.981 124.598 119.914 -0.496 0.000 2.709 248 V HA 0.388 4.509 4.120 0.001 0.000 0.308 248 V C -1.724 174.117 176.094 -0.423 0.000 1.062 248 V CA -0.984 61.097 62.300 -0.365 0.000 0.901 248 V CB 2.025 33.657 31.823 -0.318 0.000 1.003 248 V HN 0.808 nan 8.190 nan 0.000 0.425 249 W N 3.626 124.722 121.300 -0.340 0.000 3.036 249 W HA 0.579 5.239 4.660 0.001 0.000 0.337 249 W C -0.551 175.811 176.519 -0.261 0.000 1.055 249 W CA -0.226 56.899 57.345 -0.367 0.000 1.248 249 W CB 1.436 30.534 29.460 -0.603 0.000 1.335 249 W HN 0.631 nan 8.180 nan 0.000 0.446 250 E N 3.451 123.104 120.200 -0.912 0.000 2.249 250 E HA 0.091 4.441 4.350 0.001 0.000 0.280 250 E C -0.520 175.263 176.600 -1.363 0.000 1.016 250 E CA -0.735 55.171 56.400 -0.825 0.000 0.830 250 E CB 1.740 31.129 29.700 -0.517 0.000 1.081 250 E HN 0.417 nan 8.360 nan 0.000 0.395 251 E N 4.602 124.227 120.200 -0.959 0.000 2.324 251 E HA 0.068 4.418 4.350 0.001 0.000 0.271 251 E C -1.789 174.533 176.600 -0.465 0.000 1.028 251 E CA -1.683 54.227 56.400 -0.816 0.000 0.890 251 E CB 0.547 30.102 29.700 -0.242 0.000 1.004 251 E HN 0.276 nan 8.360 nan 0.000 0.431 252 P HA 0.000 nan 4.420 nan 0.000 0.216 252 P CA 0.000 62.998 63.100 -0.171 0.000 0.800 252 P CB 0.000 31.656 31.700 -0.073 0.000 0.726