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 1gvx_1_A DATA FIRST_RESID 1 DATA SEQUENCE STGSATTTPI DSLDDAYITP VQIGTPAQTL NLDFDTGSSD LWVFSSETTA DATA SEQUENCE SEVXXQTIYT PSKSTTAKLL SGATWSISYG DGSSSSGDVY TDTVSVGGLT DATA SEQUENCE VTGQAVESAK KVSSSFTEDS TIDGLLGLAF STLNTVSPTQ QKTFFDNAKA DATA SEQUENCE SLDSPVFTAD LGYHAPGTYN FGFIDTTAYT GSITYTAVST KQGFWEWTST DATA SEQUENCE GYAVGSGTFK STSIDGIADT GTTLLYLPAT VVSAYWAQVS GAKSSSSVGG DATA SEQUENCE YVFPcSATLP SFTFGVGSAR IVIPGDYIDF GPISTGSSSc FGGIQSSAGI DATA SEQUENCE GINIFGDVAL KAAFVVFNGA TTPTLGFASK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.683 174.600 0.138 0.000 1.055 1 S CA 0.000 58.248 58.200 0.080 0.000 1.107 1 S CB 0.000 63.240 63.200 0.067 0.000 0.593 2 T N -1.641 113.005 114.554 0.154 0.000 2.864 2 T HA 0.923 5.258 4.350 -0.025 0.000 0.299 2 T C -0.016 174.855 174.700 0.285 0.000 1.166 2 T CA -0.388 61.875 62.100 0.271 0.000 1.007 2 T CB 1.313 70.311 68.868 0.217 0.000 1.219 2 T HN 1.866 nan 8.240 nan 0.000 0.506 3 G N -0.538 108.530 108.800 0.446 0.000 2.619 3 G HA2 0.629 4.574 3.960 -0.025 0.000 0.296 3 G HA3 0.629 4.574 3.960 -0.025 0.000 0.296 3 G C -1.443 173.775 174.900 0.530 0.000 1.334 3 G CA -0.804 44.541 45.100 0.410 0.000 0.934 3 G HN 0.946 nan 8.290 nan 0.000 0.476 4 S N -0.829 115.107 115.700 0.394 0.000 2.668 4 S HA 0.761 5.216 4.470 -0.025 0.000 0.277 4 S C -0.486 174.263 174.600 0.249 0.000 1.170 4 S CA 0.002 58.419 58.200 0.363 0.000 0.994 4 S CB 0.928 64.354 63.200 0.377 0.000 1.051 4 S HN 1.720 nan 8.310 nan 0.000 0.484 5 A N 3.392 126.352 122.820 0.232 0.000 2.435 5 A HA 0.803 5.108 4.320 -0.025 0.000 0.304 5 A C -0.171 177.467 177.584 0.090 0.000 1.064 5 A CA -0.670 51.451 52.037 0.140 0.000 0.727 5 A CB 1.525 20.597 19.000 0.120 0.000 1.284 5 A HN 0.637 nan 8.150 nan 0.000 0.415 6 T N 1.691 116.270 114.554 0.042 0.000 2.832 6 T HA 0.479 4.814 4.350 -0.025 0.000 0.296 6 T C 0.168 174.860 174.700 -0.013 0.000 0.968 6 T CA 0.376 62.487 62.100 0.019 0.000 1.107 6 T CB 0.825 69.705 68.868 0.019 0.000 0.916 6 T HN 0.685 nan 8.240 nan 0.000 0.517 7 T N 2.818 117.369 114.554 -0.004 0.000 2.797 7 T HA 0.555 4.890 4.350 -0.025 0.000 0.279 7 T C -0.584 174.169 174.700 0.088 0.000 0.991 7 T CA -0.469 61.642 62.100 0.018 0.000 0.979 7 T CB 0.766 69.662 68.868 0.047 0.000 0.943 7 T HN 0.556 nan 8.240 nan 0.000 0.444 8 T N 7.168 121.779 114.554 0.095 0.000 2.841 8 T HA 0.566 4.901 4.350 -0.025 0.000 0.283 8 T C -2.714 171.980 174.700 -0.010 0.000 1.000 8 T CA -1.240 60.895 62.100 0.058 0.000 0.977 8 T CB 1.746 70.613 68.868 -0.002 0.000 0.979 8 T HN 0.410 nan 8.240 nan 0.000 0.446 9 P HA 0.163 nan 4.420 nan 0.000 0.268 9 P C 1.120 178.279 177.300 -0.234 0.000 1.205 9 P CA -0.294 62.539 63.100 -0.445 0.000 0.771 9 P CB 0.308 31.750 31.700 -0.431 0.000 0.858 10 I N -0.339 120.098 120.570 -0.221 0.000 2.676 10 I HA -0.003 4.152 4.170 -0.025 0.000 0.259 10 I C 0.155 176.213 176.117 -0.098 0.000 1.194 10 I CA 0.901 62.129 61.300 -0.120 0.000 1.473 10 I CB -0.426 37.524 38.000 -0.082 0.000 1.096 10 I HN 0.222 nan 8.210 nan 0.000 0.443 11 D N -0.335 119.997 120.400 -0.115 0.000 2.692 11 D HA 0.106 4.731 4.640 -0.025 0.000 0.303 11 D C 0.552 176.803 176.300 -0.082 0.000 1.278 11 D CA -0.016 53.934 54.000 -0.084 0.000 0.852 11 D CB 0.744 41.505 40.800 -0.065 0.000 1.375 11 D HN -0.058 nan 8.370 nan 0.000 0.453 12 S N -0.959 114.699 115.700 -0.071 0.000 2.515 12 S HA -0.014 4.441 4.470 -0.025 0.000 0.231 12 S C 1.367 175.959 174.600 -0.014 0.000 0.987 12 S CA 0.337 58.501 58.200 -0.061 0.000 0.936 12 S CB -0.557 62.580 63.200 -0.106 0.000 0.766 12 S HN 0.496 nan 8.310 nan 0.000 0.528 13 L N 0.575 121.758 121.223 -0.066 0.000 2.640 13 L HA 0.252 4.577 4.340 -0.025 0.000 0.230 13 L C -0.300 176.541 176.870 -0.048 0.000 1.123 13 L CA -0.063 54.691 54.840 -0.144 0.000 0.900 13 L CB -0.392 41.417 42.059 -0.417 0.000 1.146 13 L HN 0.105 nan 8.230 nan 0.000 0.484 14 D N 0.513 120.848 120.400 -0.109 0.000 2.723 14 D HA -0.215 4.410 4.640 -0.025 0.000 0.236 14 D C 0.836 177.122 176.300 -0.023 0.000 1.138 14 D CA 0.736 54.605 54.000 -0.218 0.000 0.676 14 D CB -0.770 39.897 40.800 -0.222 0.000 1.069 14 D HN 0.306 nan 8.370 nan 0.000 0.430 15 D N -0.748 119.670 120.400 0.030 0.000 2.178 15 D HA 0.043 4.668 4.640 -0.025 0.000 0.201 15 D C 1.038 177.382 176.300 0.074 0.000 0.980 15 D CA 1.778 55.867 54.000 0.149 0.000 0.842 15 D CB 0.325 41.203 40.800 0.130 0.000 0.948 15 D HN 0.545 nan 8.370 nan 0.000 0.472 16 A N -1.035 121.745 122.820 -0.066 0.000 2.586 16 A HA 0.546 4.851 4.320 -0.025 0.000 0.290 16 A C -1.931 175.537 177.584 -0.193 0.000 1.086 16 A CA -0.696 51.346 52.037 0.008 0.000 0.665 16 A CB 0.787 19.820 19.000 0.056 0.000 1.279 16 A HN -0.014 nan 8.150 nan 0.000 0.423 17 Y N -0.148 120.176 120.300 0.039 0.000 2.446 17 Y HA 0.668 5.202 4.550 -0.026 0.000 0.345 17 Y C 0.294 176.186 175.900 -0.013 0.000 0.984 17 Y CA -0.646 57.463 58.100 0.015 0.000 1.058 17 Y CB 1.862 40.344 38.460 0.037 0.000 1.220 17 Y HN 0.738 nan 8.280 nan 0.000 0.455 18 I N -0.629 119.976 120.570 0.059 0.000 2.603 18 I HA 0.894 5.049 4.170 -0.025 0.000 0.300 18 I C -0.861 175.188 176.117 -0.113 0.000 1.017 18 I CA -0.707 60.572 61.300 -0.034 0.000 1.098 18 I CB 2.406 40.379 38.000 -0.045 0.000 1.279 18 I HN 0.451 nan 8.210 nan 0.000 0.437 19 T N 4.134 118.537 114.554 -0.252 0.000 2.921 19 T HA 0.477 4.812 4.350 -0.025 0.000 0.297 19 T C -2.780 171.782 174.700 -0.230 0.000 1.013 19 T CA -1.179 60.689 62.100 -0.386 0.000 0.990 19 T CB 1.917 70.130 68.868 -1.093 0.000 1.023 19 T HN 0.447 nan 8.240 nan 0.000 0.447 20 P HA 0.418 nan 4.420 nan 0.000 0.271 20 P C -1.087 176.175 177.300 -0.062 0.000 1.216 20 P CA -0.421 62.632 63.100 -0.078 0.000 0.776 20 P CB 0.590 32.259 31.700 -0.052 0.000 0.881 21 V N 3.553 123.427 119.914 -0.065 0.000 2.623 21 V HA 0.262 4.367 4.120 -0.025 0.000 0.304 21 V C -0.339 175.696 176.094 -0.099 0.000 1.054 21 V CA -0.645 61.593 62.300 -0.102 0.000 0.882 21 V CB 1.884 33.623 31.823 -0.142 0.000 1.002 21 V HN 0.349 nan 8.190 nan 0.000 0.424 22 Q N 4.044 123.787 119.800 -0.095 0.000 2.296 22 Q HA 0.670 4.995 4.340 -0.025 0.000 0.257 22 Q C -0.834 175.115 176.000 -0.085 0.000 0.942 22 Q CA 0.208 55.973 55.803 -0.064 0.000 0.939 22 Q CB 1.580 30.299 28.738 -0.033 0.000 1.198 22 Q HN 0.663 nan 8.270 nan 0.000 0.429 23 I N 1.978 122.499 120.570 -0.081 0.000 2.436 23 I HA 0.765 4.920 4.170 -0.025 0.000 0.289 23 I C 0.501 176.618 176.117 -0.000 0.000 1.010 23 I CA -0.661 60.565 61.300 -0.124 0.000 1.098 23 I CB 1.672 39.473 38.000 -0.332 0.000 1.266 23 I HN 0.701 nan 8.210 nan 0.000 0.434 24 G N 4.212 113.027 108.800 0.024 0.000 2.757 24 G HA2 -0.121 3.824 3.960 -0.025 0.000 0.638 24 G HA3 -0.121 3.824 3.960 -0.025 0.000 0.638 24 G C -0.645 174.290 174.900 0.059 0.000 1.344 24 G CA -0.863 44.294 45.100 0.095 0.000 0.855 24 G HN 0.594 nan 8.290 nan 0.000 0.537 25 T N 3.184 117.772 114.554 0.057 0.000 2.890 25 T HA 0.653 4.988 4.350 -0.025 0.000 0.295 25 T C -2.373 172.344 174.700 0.029 0.000 0.993 25 T CA -0.550 61.572 62.100 0.036 0.000 0.979 25 T CB 2.362 71.249 68.868 0.031 0.000 0.967 25 T HN 0.654 nan 8.240 nan 0.000 0.441 26 P HA 0.296 nan 4.420 nan 0.000 0.270 26 P C -0.302 177.016 177.300 0.029 0.000 1.223 26 P CA -0.511 62.602 63.100 0.022 0.000 0.785 26 P CB 0.385 32.094 31.700 0.015 0.000 0.923 27 A N 2.436 125.270 122.820 0.024 0.000 2.540 27 A HA 0.045 4.350 4.320 -0.025 0.000 0.239 27 A C 0.216 177.817 177.584 0.029 0.000 1.061 27 A CA 0.169 52.220 52.037 0.023 0.000 0.758 27 A CB -0.573 18.434 19.000 0.011 0.000 0.991 27 A HN 0.531 nan 8.150 nan 0.000 0.502 28 Q N 1.424 121.250 119.800 0.043 0.000 2.347 28 Q HA 0.360 4.685 4.340 -0.025 0.000 0.262 28 Q C -0.796 175.215 176.000 0.019 0.000 0.980 28 Q CA -0.251 55.583 55.803 0.052 0.000 0.867 28 Q CB 1.642 30.454 28.738 0.124 0.000 1.242 28 Q HN 0.696 nan 8.270 nan 0.000 0.453 29 T N 3.739 118.296 114.554 0.005 0.000 2.743 29 T HA 0.415 4.750 4.350 -0.025 0.000 0.293 29 T C -0.563 174.125 174.700 -0.020 0.000 0.945 29 T CA -0.345 61.745 62.100 -0.016 0.000 1.030 29 T CB 0.219 69.078 68.868 -0.016 0.000 0.912 29 T HN 0.201 nan 8.240 nan 0.000 0.483 30 L N 3.905 125.104 121.223 -0.039 0.000 2.342 30 L HA 0.439 4.764 4.340 -0.025 0.000 0.271 30 L C 0.278 177.110 176.870 -0.063 0.000 1.008 30 L CA -0.503 54.309 54.840 -0.047 0.000 0.818 30 L CB 1.625 43.654 42.059 -0.051 0.000 1.296 30 L HN 0.555 nan 8.230 nan 0.000 0.427 31 N N 2.647 121.307 118.700 -0.066 0.000 2.462 31 N HA 0.540 5.265 4.740 -0.025 0.000 0.242 31 N C -1.214 174.250 175.510 -0.077 0.000 1.010 31 N CA -0.381 52.626 53.050 -0.072 0.000 0.939 31 N CB 0.722 39.169 38.487 -0.067 0.000 1.127 31 N HN 0.339 nan 8.380 nan 0.000 0.509 32 L N 0.807 121.993 121.223 -0.062 0.000 2.334 32 L HA 0.399 4.724 4.340 -0.025 0.000 0.272 32 L C 0.002 176.881 176.870 0.015 0.000 1.020 32 L CA -0.970 53.840 54.840 -0.051 0.000 0.812 32 L CB 1.316 43.345 42.059 -0.050 0.000 1.264 32 L HN 0.415 nan 8.230 nan 0.000 0.439 33 D N 1.817 122.219 120.400 0.003 0.000 2.365 33 D HA 0.172 4.797 4.640 -0.025 0.000 0.237 33 D C -0.723 175.663 176.300 0.143 0.000 1.190 33 D CA -0.289 53.752 54.000 0.068 0.000 0.867 33 D CB 0.451 41.279 40.800 0.048 0.000 1.050 33 D HN 0.007 nan 8.370 nan 0.000 0.491 34 F N 2.614 122.461 119.950 -0.172 0.000 2.502 34 F HA 0.167 4.679 4.527 -0.025 0.000 0.371 34 F C 0.904 176.605 175.800 -0.164 0.000 1.083 34 F CA -0.742 57.070 58.000 -0.312 0.000 1.174 34 F CB 0.450 39.008 39.000 -0.738 0.000 1.096 34 F HN 0.242 nan 8.300 nan 0.000 0.545 35 D N 2.060 122.457 120.400 -0.006 0.000 2.454 35 D HA 0.122 4.747 4.640 -0.025 0.000 0.247 35 D C 0.917 177.266 176.300 0.081 0.000 1.129 35 D CA -0.329 53.716 54.000 0.076 0.000 0.877 35 D CB 0.895 41.761 40.800 0.109 0.000 1.082 35 D HN 0.519 nan 8.370 nan 0.000 0.537 36 T N -0.067 114.543 114.554 0.093 0.000 3.163 36 T HA 0.081 4.416 4.350 -0.025 0.000 0.260 36 T C 1.514 176.460 174.700 0.409 0.000 1.156 36 T CA 0.431 62.631 62.100 0.167 0.000 1.072 36 T CB 0.053 68.899 68.868 -0.037 0.000 0.937 36 T HN 0.304 nan 8.240 nan 0.000 0.528 37 G N 0.692 109.720 108.800 0.379 0.000 3.189 37 G HA2 0.440 4.385 3.960 -0.025 0.000 0.225 37 G HA3 0.440 4.385 3.960 -0.025 0.000 0.225 37 G C 0.307 175.533 174.900 0.543 0.000 1.159 37 G CA 0.116 45.518 45.100 0.504 0.000 0.763 37 G HN 0.797 nan 8.290 nan 0.000 0.549 38 S N -2.001 113.937 115.700 0.396 0.000 2.688 38 S HA 0.650 5.105 4.470 -0.025 0.000 0.275 38 S C -0.223 174.503 174.600 0.210 0.000 1.175 38 S CA -0.314 58.089 58.200 0.338 0.000 0.818 38 S CB 1.745 65.226 63.200 0.469 0.000 1.157 38 S HN -0.034 nan 8.310 nan 0.000 0.482 39 S N 0.096 115.888 115.700 0.154 0.000 3.031 39 S HA 0.395 4.850 4.470 -0.025 0.000 0.253 39 S C -1.527 173.100 174.600 0.045 0.000 0.996 39 S CA -0.432 57.816 58.200 0.079 0.000 1.098 39 S CB -0.071 63.165 63.200 0.060 0.000 1.042 39 S HN 0.685 nan 8.310 nan 0.000 0.593 40 D N 1.605 122.048 120.400 0.071 0.000 2.256 40 D HA 0.382 5.007 4.640 -0.025 0.000 0.246 40 D C -0.865 175.413 176.300 -0.037 0.000 1.042 40 D CA -0.328 53.679 54.000 0.011 0.000 0.841 40 D CB 1.474 42.307 40.800 0.055 0.000 1.223 40 D HN 0.109 nan 8.370 nan 0.000 0.470 41 L N 4.757 125.898 121.223 -0.137 0.000 2.272 41 L HA 0.446 4.771 4.340 -0.025 0.000 0.284 41 L C -1.108 175.625 176.870 -0.228 0.000 1.045 41 L CA -0.572 54.141 54.840 -0.212 0.000 0.842 41 L CB 0.041 41.972 42.059 -0.214 0.000 1.224 41 L HN 0.477 nan 8.230 nan 0.000 0.430 42 W N 6.065 127.155 121.300 -0.351 0.000 2.844 42 W HA 0.716 5.361 4.660 -0.025 0.000 0.340 42 W C -1.812 174.597 176.519 -0.184 0.000 1.093 42 W CA -1.030 56.057 57.345 -0.430 0.000 1.212 42 W CB 1.132 30.122 29.460 -0.783 0.000 1.422 42 W HN 0.247 nan 8.180 nan 0.000 0.515 43 V N -0.095 119.943 119.914 0.207 0.000 2.925 43 V HA 0.556 4.661 4.120 -0.025 0.000 0.311 43 V C -0.685 175.664 176.094 0.425 0.000 1.104 43 V CA -1.293 61.089 62.300 0.136 0.000 0.954 43 V CB 1.655 33.514 31.823 0.059 0.000 1.022 43 V HN 0.497 nan 8.190 nan 0.000 0.427 44 F N 2.946 123.040 119.950 0.239 0.000 2.602 44 F HA 0.510 5.022 4.527 -0.025 0.000 0.367 44 F C 1.218 177.148 175.800 0.216 0.000 1.126 44 F CA 1.664 59.817 58.000 0.255 0.000 1.321 44 F CB 0.860 39.962 39.000 0.171 0.000 1.094 44 F HN 1.016 nan 8.300 nan 0.000 0.594 45 S N -0.496 115.411 115.700 0.345 0.000 2.638 45 S HA 0.357 4.812 4.470 -0.025 0.000 0.274 45 S C 0.490 175.178 174.600 0.146 0.000 1.157 45 S CA -0.225 58.116 58.200 0.235 0.000 0.826 45 S CB 1.161 64.500 63.200 0.232 0.000 1.139 45 S HN 0.594 nan 8.310 nan 0.000 0.474 46 S N -0.015 115.716 115.700 0.052 0.000 2.465 46 S HA -0.096 4.359 4.470 -0.025 0.000 0.241 46 S C 0.981 175.607 174.600 0.044 0.000 1.000 46 S CA 1.193 59.408 58.200 0.025 0.000 0.964 46 S CB -0.760 62.413 63.200 -0.044 0.000 0.763 46 S HN 0.761 nan 8.310 nan 0.000 0.512 47 E N 1.047 121.288 120.200 0.069 0.000 2.385 47 E HA 0.045 4.380 4.350 -0.025 0.000 0.194 47 E C -0.096 176.545 176.600 0.068 0.000 1.013 47 E CA 0.288 56.733 56.400 0.075 0.000 0.866 47 E CB -0.002 29.766 29.700 0.113 0.000 0.832 47 E HN 0.468 nan 8.360 nan 0.000 0.500 48 T N 2.135 116.742 114.554 0.088 0.000 2.888 48 T HA 0.035 4.370 4.350 -0.025 0.000 0.301 48 T C 0.219 174.956 174.700 0.062 0.000 1.001 48 T CA -0.006 62.134 62.100 0.066 0.000 1.147 48 T CB 1.017 69.944 68.868 0.098 0.000 0.931 48 T HN -0.056 nan 8.240 nan 0.000 0.541 49 T N 3.473 118.046 114.554 0.031 0.000 2.849 49 T HA 0.083 4.418 4.350 -0.025 0.000 0.289 49 T C 1.641 176.379 174.700 0.064 0.000 1.010 49 T CA 0.116 62.236 62.100 0.034 0.000 1.161 49 T CB 0.284 69.161 68.868 0.014 0.000 0.989 49 T HN 0.738 nan 8.240 nan 0.000 0.523 50 A N 3.836 126.691 122.820 0.059 0.000 1.933 50 A HA -0.103 4.202 4.320 -0.025 0.000 0.218 50 A C 2.470 180.100 177.584 0.077 0.000 1.175 50 A CA 1.707 53.786 52.037 0.071 0.000 0.628 50 A CB -0.793 18.238 19.000 0.051 0.000 0.814 50 A HN 0.896 nan 8.150 nan 0.000 0.444 51 S N -0.172 115.565 115.700 0.063 0.000 2.474 51 S HA -0.117 4.338 4.470 -0.025 0.000 0.235 51 S C 1.231 175.884 174.600 0.088 0.000 0.997 51 S CA 1.305 59.543 58.200 0.064 0.000 0.949 51 S CB -0.342 62.886 63.200 0.046 0.000 0.766 51 S HN 0.701 nan 8.310 nan 0.000 0.517 52 E N 0.503 120.768 120.200 0.109 0.000 2.474 52 E HA 0.219 4.554 4.350 -0.025 0.000 0.195 52 E C -0.052 176.711 176.600 0.271 0.000 1.039 52 E CA -0.145 56.348 56.400 0.155 0.000 0.881 52 E CB 0.538 30.301 29.700 0.105 0.000 0.970 52 E HN 0.368 nan 8.360 nan 0.000 0.486 57 T N 2.030 116.509 114.554 -0.124 0.000 2.832 57 T HA 0.653 4.988 4.350 -0.025 0.000 0.296 57 T C 0.090 174.801 174.700 0.018 0.000 0.968 57 T CA -0.417 61.659 62.100 -0.040 0.000 1.107 57 T CB -0.124 68.725 68.868 -0.031 0.000 0.916 57 T HN 0.466 nan 8.240 nan 0.000 0.517 58 I N 0.738 121.351 120.570 0.071 0.000 2.607 58 I HA 0.636 4.791 4.170 -0.025 0.000 0.305 58 I C -0.743 175.470 176.117 0.161 0.000 0.995 58 I CA -1.400 59.990 61.300 0.151 0.000 1.148 58 I CB 1.229 39.319 38.000 0.151 0.000 1.323 58 I HN 0.446 nan 8.210 nan 0.000 0.461 59 Y N 3.846 124.177 120.300 0.053 0.000 2.336 59 Y HA 0.438 4.974 4.550 -0.025 0.000 0.335 59 Y C -0.473 175.420 175.900 -0.013 0.000 1.046 59 Y CA -0.388 57.716 58.100 0.006 0.000 1.198 59 Y CB 1.168 39.628 38.460 -0.000 0.000 1.182 59 Y HN 0.646 nan 8.280 nan 0.000 0.502 60 T N 10.100 124.394 114.554 -0.433 0.000 2.947 60 T HA 0.208 4.543 4.350 -0.025 0.000 0.337 60 T C -1.959 172.265 174.700 -0.792 0.000 1.139 60 T CA -1.258 60.553 62.100 -0.481 0.000 0.992 60 T CB 1.102 69.842 68.868 -0.213 0.000 1.043 60 T HN 0.516 nan 8.240 nan 0.000 0.498 61 P HA -0.110 nan 4.420 nan 0.000 0.218 61 P C 1.647 178.689 177.300 -0.429 0.000 1.149 61 P CA 0.849 63.376 63.100 -0.955 0.000 0.817 61 P CB 0.026 30.930 31.700 -1.325 0.000 0.785 62 S N -0.649 114.871 115.700 -0.300 0.000 2.507 62 S HA -0.029 4.426 4.470 -0.025 0.000 0.235 62 S C 1.567 176.103 174.600 -0.108 0.000 0.988 62 S CA 0.684 58.800 58.200 -0.140 0.000 0.944 62 S CB -0.799 62.347 63.200 -0.090 0.000 0.762 62 S HN 0.218 nan 8.310 nan 0.000 0.526 63 K N 1.067 121.385 120.400 -0.136 0.000 2.374 63 K HA 0.241 4.546 4.320 -0.025 0.000 0.196 63 K C 0.308 176.878 176.600 -0.050 0.000 1.023 63 K CA 0.003 56.242 56.287 -0.080 0.000 1.103 63 K CB 0.424 32.880 32.500 -0.073 0.000 0.848 63 K HN 0.275 nan 8.250 nan 0.000 0.528 64 S N 0.995 116.662 115.700 -0.056 0.000 2.433 64 S HA 0.069 4.524 4.470 -0.025 0.000 0.310 64 S C 1.128 175.736 174.600 0.014 0.000 1.097 64 S CA -0.691 57.512 58.200 0.005 0.000 1.103 64 S CB 1.124 64.360 63.200 0.059 0.000 0.992 64 S HN 0.334 nan 8.310 nan 0.000 0.469 65 T N 1.193 115.760 114.554 0.022 0.000 3.007 65 T HA -0.093 4.242 4.350 -0.025 0.000 0.270 65 T C 1.441 176.164 174.700 0.038 0.000 1.107 65 T CA 1.455 63.570 62.100 0.025 0.000 1.118 65 T CB -0.717 68.163 68.868 0.020 0.000 0.889 65 T HN 0.688 nan 8.240 nan 0.000 0.506 66 T N -0.750 113.833 114.554 0.049 0.000 3.086 66 T HA 0.610 4.945 4.350 -0.025 0.000 0.250 66 T C 0.838 175.590 174.700 0.086 0.000 1.074 66 T CA -0.031 62.104 62.100 0.058 0.000 0.988 66 T CB -0.144 68.754 68.868 0.051 0.000 0.988 66 T HN 0.573 nan 8.240 nan 0.000 0.530 67 A N 1.802 124.683 122.820 0.103 0.000 2.440 67 A HA 0.555 4.860 4.320 -0.025 0.000 0.251 67 A C 0.070 177.772 177.584 0.196 0.000 1.089 67 A CA -0.417 51.719 52.037 0.165 0.000 0.779 67 A CB 0.281 19.350 19.000 0.115 0.000 1.022 67 A HN 0.460 nan 8.150 nan 0.000 0.492 68 K N 1.889 122.439 120.400 0.251 0.000 2.471 68 K HA 0.378 4.683 4.320 -0.025 0.000 0.252 68 K C -1.322 175.387 176.600 0.182 0.000 0.938 68 K CA -0.830 55.569 56.287 0.186 0.000 0.796 68 K CB 2.183 34.743 32.500 0.099 0.000 1.161 68 K HN 0.565 nan 8.250 nan 0.000 0.425 69 L N 3.755 125.005 121.223 0.045 0.000 2.462 69 L HA 0.115 4.440 4.340 -0.025 0.000 0.272 69 L C -0.657 176.119 176.870 -0.156 0.000 1.166 69 L CA -0.196 54.473 54.840 -0.286 0.000 0.880 69 L CB 0.266 42.170 42.059 -0.257 0.000 1.142 69 L HN 0.510 nan 8.230 nan 0.000 0.473 70 L N 5.290 126.408 121.223 -0.176 0.000 2.334 70 L HA 0.274 4.599 4.340 -0.025 0.000 0.286 70 L C 0.377 177.198 176.870 -0.081 0.000 1.108 70 L CA 0.628 55.419 54.840 -0.082 0.000 0.875 70 L CB 0.278 42.309 42.059 -0.046 0.000 1.246 70 L HN 0.778 nan 8.230 nan 0.000 0.439 71 S N 3.735 119.399 115.700 -0.059 0.000 2.537 71 S HA 0.419 4.874 4.470 -0.025 0.000 0.286 71 S C 1.364 175.943 174.600 -0.035 0.000 1.299 71 S CA 0.527 58.697 58.200 -0.050 0.000 1.067 71 S CB 0.112 63.291 63.200 -0.034 0.000 0.864 71 S HN 1.304 nan 8.310 nan 0.000 0.494 72 G N 2.821 111.600 108.800 -0.034 0.000 2.205 72 G HA2 -0.171 3.775 3.960 -0.025 0.000 0.261 72 G HA3 -0.171 3.775 3.960 -0.025 0.000 0.261 72 G C 0.228 175.120 174.900 -0.014 0.000 0.980 72 G CA 0.189 45.275 45.100 -0.023 0.000 0.632 72 G HN 1.424 nan 8.290 nan 0.000 0.533 73 A N 0.329 123.142 122.820 -0.011 0.000 2.331 73 A HA 0.858 5.163 4.320 -0.025 0.000 0.283 73 A C 0.579 178.191 177.584 0.048 0.000 1.142 73 A CA 1.043 53.091 52.037 0.019 0.000 0.812 73 A CB 0.783 19.797 19.000 0.023 0.000 1.074 73 A HN 1.754 nan 8.150 nan 0.000 0.497 74 T N -0.453 114.142 114.554 0.068 0.000 2.865 74 T HA 0.837 5.172 4.350 -0.025 0.000 0.294 74 T C -0.690 174.111 174.700 0.168 0.000 1.119 74 T CA -0.696 61.446 62.100 0.071 0.000 1.007 74 T CB 1.614 70.458 68.868 -0.039 0.000 1.225 74 T HN 1.412 nan 8.240 nan 0.000 0.515 75 W N -0.264 121.004 121.300 -0.054 0.000 3.118 75 W HA 0.778 5.423 4.660 -0.025 0.000 0.328 75 W C -1.780 174.677 176.519 -0.102 0.000 1.239 75 W CA -1.188 56.117 57.345 -0.066 0.000 1.176 75 W CB 1.009 30.441 29.460 -0.047 0.000 1.433 75 W HN 1.035 nan 8.180 nan 0.000 0.562 76 S N 2.387 118.090 115.700 0.007 0.000 2.584 76 S HA 0.611 5.066 4.470 -0.025 0.000 0.280 76 S C -1.968 172.610 174.600 -0.037 0.000 1.162 76 S CA -0.497 57.591 58.200 -0.187 0.000 0.951 76 S CB 1.021 64.100 63.200 -0.202 0.000 1.108 76 S HN 0.605 nan 8.310 nan 0.000 0.464 77 I N 3.833 124.357 120.570 -0.077 0.000 2.769 77 I HA 0.781 4.936 4.170 -0.025 0.000 0.298 77 I C -0.798 175.182 176.117 -0.228 0.000 1.128 77 I CA -0.270 60.949 61.300 -0.135 0.000 1.031 77 I CB 2.266 40.196 38.000 -0.117 0.000 1.235 77 I HN 0.817 nan 8.210 nan 0.000 0.423 78 S N 4.174 119.700 115.700 -0.290 0.000 2.569 78 S HA 0.692 5.147 4.470 -0.025 0.000 0.280 78 S C -1.339 173.075 174.600 -0.309 0.000 1.111 78 S CA -0.650 57.424 58.200 -0.209 0.000 0.887 78 S CB 1.653 64.824 63.200 -0.050 0.000 1.095 78 S HN 0.501 nan 8.310 nan 0.000 0.476 79 Y N -0.096 120.305 120.300 0.168 0.000 2.650 79 Y HA 0.665 5.200 4.550 -0.025 0.000 0.331 79 Y C 1.733 177.699 175.900 0.111 0.000 1.082 79 Y CA -0.540 57.664 58.100 0.174 0.000 1.171 79 Y CB 0.875 39.475 38.460 0.233 0.000 1.326 79 Y HN 0.828 nan 8.280 nan 0.000 0.513 80 G N -0.303 108.657 108.800 0.267 0.000 2.470 80 G HA2 -0.230 3.715 3.960 -0.025 0.000 0.220 80 G HA3 -0.230 3.715 3.960 -0.025 0.000 0.220 80 G C 0.661 175.605 174.900 0.074 0.000 1.121 80 G CA 1.141 46.313 45.100 0.119 0.000 0.766 80 G HN 0.753 nan 8.290 nan 0.000 0.553 81 D N -1.235 119.228 120.400 0.105 0.000 2.340 81 D HA 0.251 4.876 4.640 -0.025 0.000 0.220 81 D C 1.719 178.055 176.300 0.060 0.000 1.039 81 D CA 0.554 54.589 54.000 0.058 0.000 0.866 81 D CB -0.409 40.414 40.800 0.039 0.000 0.913 81 D HN 0.399 nan 8.370 nan 0.000 0.523 82 G N 0.144 109.001 108.800 0.095 0.000 2.176 82 G HA2 -0.303 3.642 3.960 -0.025 0.000 0.253 82 G HA3 -0.303 3.642 3.960 -0.025 0.000 0.253 82 G C 0.480 175.445 174.900 0.108 0.000 0.979 82 G CA 0.427 45.575 45.100 0.079 0.000 0.641 82 G HN 0.842 nan 8.290 nan 0.000 0.530 83 S N -0.119 115.678 115.700 0.160 0.000 2.593 83 S HA 0.771 5.226 4.470 -0.025 0.000 0.269 83 S C 0.281 175.121 174.600 0.400 0.000 1.334 83 S CA 0.894 59.223 58.200 0.216 0.000 1.015 83 S CB 1.958 65.158 63.200 -0.001 0.000 0.912 83 S HN 2.121 nan 8.310 nan 0.000 0.541 84 S N -0.199 115.762 115.700 0.436 0.000 2.615 84 S HA 0.841 5.296 4.470 -0.025 0.000 0.269 84 S C -0.909 173.733 174.600 0.070 0.000 1.161 84 S CA -0.303 58.034 58.200 0.229 0.000 0.817 84 S CB 1.080 64.310 63.200 0.049 0.000 1.131 84 S HN 2.009 nan 8.310 nan 0.000 0.467 85 S N -0.233 115.328 115.700 -0.232 0.000 2.595 85 S HA 0.907 5.362 4.470 -0.025 0.000 0.270 85 S C -0.910 173.206 174.600 -0.806 0.000 1.145 85 S CA -0.206 57.654 58.200 -0.568 0.000 0.825 85 S CB 0.912 63.461 63.200 -1.086 0.000 1.107 85 S HN 2.327 nan 8.310 nan 0.000 0.461 86 S N -0.554 114.442 115.700 -1.173 0.000 2.611 86 S HA 1.008 5.463 4.470 -0.025 0.000 0.268 86 S C -0.050 173.589 174.600 -1.603 0.000 1.156 86 S CA -0.248 56.961 58.200 -1.650 0.000 0.817 86 S CB 0.880 63.586 63.200 -0.823 0.000 1.122 86 S HN 2.476 nan 8.310 nan 0.000 0.466 87 G N 0.668 108.453 108.800 -1.691 0.000 2.399 87 G HA2 0.480 4.425 3.960 -0.025 0.000 0.256 87 G HA3 0.480 4.425 3.960 -0.025 0.000 0.256 87 G C -2.177 172.551 174.900 -0.287 0.000 1.236 87 G CA 0.116 44.826 45.100 -0.649 0.000 0.914 87 G HN 1.111 nan 8.290 nan 0.000 0.482 88 D N -1.405 119.123 120.400 0.212 0.000 2.621 88 D HA 0.707 5.332 4.640 -0.025 0.000 0.255 88 D C -0.502 176.024 176.300 0.376 0.000 1.122 88 D CA -0.959 53.183 54.000 0.236 0.000 1.096 88 D CB 1.567 42.412 40.800 0.074 0.000 1.282 88 D HN 0.726 nan 8.370 nan 0.000 0.619 89 V N -0.079 119.912 119.914 0.127 0.000 2.686 89 V HA 0.382 4.487 4.120 -0.025 0.000 0.306 89 V C -1.300 174.727 176.094 -0.111 0.000 1.065 89 V CA -0.794 61.563 62.300 0.095 0.000 0.894 89 V CB 1.066 32.934 31.823 0.075 0.000 1.004 89 V HN 0.501 nan 8.190 nan 0.000 0.424 90 Y N 1.426 121.792 120.300 0.110 0.000 2.528 90 Y HA 0.694 5.229 4.550 -0.025 0.000 0.335 90 Y C 0.880 176.816 175.900 0.060 0.000 1.093 90 Y CA -0.714 57.450 58.100 0.106 0.000 1.134 90 Y CB 2.139 40.712 38.460 0.187 0.000 1.253 90 Y HN 0.717 nan 8.280 nan 0.000 0.478 91 T N -1.130 113.538 114.554 0.190 0.000 2.859 91 T HA 0.662 4.997 4.350 -0.025 0.000 0.281 91 T C -1.043 173.740 174.700 0.139 0.000 1.005 91 T CA -0.536 61.633 62.100 0.117 0.000 1.025 91 T CB 2.003 70.908 68.868 0.063 0.000 0.977 91 T HN 0.559 nan 8.240 nan 0.000 0.458 92 D N 0.027 120.476 120.400 0.080 0.000 2.665 92 D HA 0.337 4.962 4.640 -0.025 0.000 0.287 92 D C -0.953 175.364 176.300 0.028 0.000 1.266 92 D CA -0.404 53.638 54.000 0.070 0.000 0.830 92 D CB 2.138 42.992 40.800 0.090 0.000 1.356 92 D HN 0.587 nan 8.370 nan 0.000 0.437 93 T N 0.605 115.175 114.554 0.027 0.000 2.814 93 T HA 0.466 4.801 4.350 -0.025 0.000 0.297 93 T C -0.135 174.566 174.700 0.001 0.000 0.956 93 T CA -0.214 61.898 62.100 0.019 0.000 1.123 93 T CB 0.560 69.443 68.868 0.024 0.000 0.902 93 T HN 0.119 nan 8.240 nan 0.000 0.528 94 V N 3.479 123.407 119.914 0.023 0.000 2.531 94 V HA 0.505 4.610 4.120 -0.025 0.000 0.301 94 V C -0.181 175.957 176.094 0.074 0.000 1.034 94 V CA -0.787 61.515 62.300 0.002 0.000 0.865 94 V CB 2.164 33.980 31.823 -0.011 0.000 0.995 94 V HN 0.928 nan 8.190 nan 0.000 0.424 95 S N 3.269 118.960 115.700 -0.015 0.000 2.500 95 S HA 0.768 5.223 4.470 -0.025 0.000 0.301 95 S C -0.649 173.882 174.600 -0.115 0.000 1.092 95 S CA -0.634 57.572 58.200 0.011 0.000 1.030 95 S CB 2.040 65.253 63.200 0.021 0.000 1.031 95 S HN 0.455 nan 8.310 nan 0.000 0.483 96 V N 2.012 121.862 119.914 -0.107 0.000 2.409 96 V HA 0.622 4.727 4.120 -0.025 0.000 0.290 96 V C 0.808 176.927 176.094 0.042 0.000 1.017 96 V CA -0.229 61.981 62.300 -0.150 0.000 0.841 96 V CB 0.763 32.301 31.823 -0.475 0.000 1.003 96 V HN 1.249 nan 8.190 nan 0.000 0.426 97 G N 3.567 112.410 108.800 0.072 0.000 2.225 97 G HA2 0.039 3.984 3.960 -0.025 0.000 0.267 97 G HA3 0.039 3.984 3.960 -0.025 0.000 0.267 97 G C 1.180 176.159 174.900 0.132 0.000 1.024 97 G CA 0.892 46.070 45.100 0.131 0.000 0.784 97 G HN 2.307 nan 8.290 nan 0.000 0.507 98 G N -2.215 106.640 108.800 0.092 0.000 2.195 98 G HA2 -0.013 3.932 3.960 -0.025 0.000 0.246 98 G HA3 -0.013 3.932 3.960 -0.025 0.000 0.246 98 G C 0.422 175.380 174.900 0.096 0.000 0.984 98 G CA 0.487 45.639 45.100 0.085 0.000 0.633 98 G HN 1.867 nan 8.290 nan 0.000 0.525 99 L N 2.838 124.137 121.223 0.127 0.000 2.260 99 L HA 0.753 5.078 4.340 -0.025 0.000 0.289 99 L C 0.117 177.066 176.870 0.132 0.000 1.057 99 L CA -0.091 54.828 54.840 0.131 0.000 0.811 99 L CB 1.222 43.382 42.059 0.168 0.000 1.184 99 L HN 0.080 nan 8.230 nan 0.000 0.429 100 T N 4.713 119.313 114.554 0.076 0.000 2.794 100 T HA 0.602 4.937 4.350 -0.025 0.000 0.280 100 T C -0.575 174.134 174.700 0.015 0.000 0.987 100 T CA -0.390 61.750 62.100 0.066 0.000 0.993 100 T CB 1.451 70.344 68.868 0.041 0.000 0.939 100 T HN 0.357 nan 8.240 nan 0.000 0.449 101 V N 3.952 123.883 119.914 0.028 0.000 2.495 101 V HA 0.557 4.662 4.120 -0.025 0.000 0.298 101 V C 0.578 176.668 176.094 -0.007 0.000 1.031 101 V CA -0.922 61.346 62.300 -0.054 0.000 0.871 101 V CB 1.933 33.650 31.823 -0.177 0.000 0.988 101 V HN 1.100 nan 8.190 nan 0.000 0.432 102 T N 0.508 115.049 114.554 -0.021 0.000 2.928 102 T HA 0.611 4.946 4.350 -0.025 0.000 0.284 102 T C 0.973 175.667 174.700 -0.010 0.000 1.008 102 T CA 0.212 62.309 62.100 -0.005 0.000 1.057 102 T CB 1.491 70.358 68.868 -0.002 0.000 1.018 102 T HN 1.860 nan 8.240 nan 0.000 0.493 103 G N 0.966 109.769 108.800 0.005 0.000 2.160 103 G HA2 -0.250 3.695 3.960 -0.025 0.000 0.251 103 G HA3 -0.250 3.695 3.960 -0.025 0.000 0.251 103 G C -0.061 174.839 174.900 -0.001 0.000 1.008 103 G CA 0.344 45.447 45.100 0.005 0.000 0.724 103 G HN 1.076 nan 8.290 nan 0.000 0.514 104 Q N 0.528 120.329 119.800 0.001 0.000 2.332 104 Q HA 0.662 4.987 4.340 -0.025 0.000 0.263 104 Q C 0.570 176.568 176.000 -0.004 0.000 0.979 104 Q CA 0.487 56.288 55.803 -0.003 0.000 0.885 104 Q CB 0.860 29.612 28.738 0.024 0.000 1.218 104 Q HN 1.223 nan 8.270 nan 0.000 0.405 105 A N 4.123 126.933 122.820 -0.016 0.000 2.491 105 A HA 0.435 4.740 4.320 -0.025 0.000 0.261 105 A C -0.760 176.791 177.584 -0.056 0.000 1.101 105 A CA -0.425 51.601 52.037 -0.020 0.000 0.772 105 A CB 0.217 19.197 19.000 -0.033 0.000 1.043 105 A HN 0.558 nan 8.150 nan 0.000 0.501 106 V N 4.402 124.299 119.914 -0.028 0.000 2.350 106 V HA 0.205 4.310 4.120 -0.025 0.000 0.285 106 V C -0.046 176.046 176.094 -0.003 0.000 1.014 106 V CA -0.450 61.802 62.300 -0.080 0.000 0.831 106 V CB 1.111 32.829 31.823 -0.174 0.000 1.000 106 V HN 0.965 nan 8.190 nan 0.000 0.433 107 E N 2.617 122.718 120.200 -0.165 0.000 2.105 107 E HA 0.274 4.609 4.350 -0.025 0.000 0.285 107 E C -0.050 176.588 176.600 0.064 0.000 1.055 107 E CA -0.079 56.122 56.400 -0.332 0.000 0.843 107 E CB 1.275 30.203 29.700 -1.285 0.000 1.067 107 E HN 0.583 nan 8.360 nan 0.000 0.398 108 S N 2.759 118.731 115.700 0.454 0.000 2.465 108 S HA 0.398 4.853 4.470 -0.025 0.000 0.279 108 S C -0.087 174.886 174.600 0.622 0.000 1.201 108 S CA -0.737 57.779 58.200 0.526 0.000 1.053 108 S CB 0.446 63.961 63.200 0.524 0.000 0.953 108 S HN 0.554 nan 8.310 nan 0.000 0.488 109 A N 5.222 128.365 122.820 0.538 0.000 2.454 109 A HA 0.327 4.633 4.320 -0.025 0.000 0.260 109 A C 1.056 178.687 177.584 0.078 0.000 1.106 109 A CA -0.265 51.947 52.037 0.292 0.000 0.780 109 A CB 0.196 19.252 19.000 0.093 0.000 1.044 109 A HN 1.011 nan 8.150 nan 0.000 0.498 110 K N 1.002 121.362 120.400 -0.066 0.000 2.186 110 K HA 0.023 4.328 4.320 -0.025 0.000 0.202 110 K C 0.001 176.534 176.600 -0.113 0.000 1.052 110 K CA 1.077 57.317 56.287 -0.078 0.000 0.965 110 K CB 0.067 32.498 32.500 -0.115 0.000 0.746 110 K HN 0.695 nan 8.250 nan 0.000 0.457 111 K N 0.355 120.634 120.400 -0.202 0.000 2.527 111 K HA 0.321 4.626 4.320 -0.025 0.000 0.260 111 K C -1.362 175.077 176.600 -0.268 0.000 0.937 111 K CA -0.762 55.413 56.287 -0.186 0.000 0.826 111 K CB 2.919 35.316 32.500 -0.171 0.000 1.359 111 K HN -0.137 nan 8.250 nan 0.000 0.434 112 V N -1.624 118.181 119.914 -0.181 0.000 2.962 112 V HA 0.671 4.776 4.120 -0.025 0.000 0.313 112 V C -0.040 176.091 176.094 0.061 0.000 1.099 112 V CA -0.863 61.349 62.300 -0.147 0.000 0.971 112 V CB 1.681 33.371 31.823 -0.223 0.000 1.028 112 V HN 0.908 nan 8.190 nan 0.000 0.430 113 S N 1.999 117.827 115.700 0.212 0.000 2.624 113 S HA 0.289 4.745 4.470 -0.025 0.000 0.263 113 S C 1.145 175.871 174.600 0.211 0.000 1.287 113 S CA 0.323 58.639 58.200 0.193 0.000 0.990 113 S CB 1.052 64.368 63.200 0.192 0.000 0.950 113 S HN 1.061 nan 8.310 nan 0.000 0.561 114 S N 1.398 117.171 115.700 0.121 0.000 2.382 114 S HA -0.135 4.320 4.470 -0.025 0.000 0.228 114 S C 2.289 176.946 174.600 0.096 0.000 1.027 114 S CA 1.477 59.739 58.200 0.104 0.000 0.991 114 S CB -0.879 62.356 63.200 0.059 0.000 0.823 114 S HN 0.944 nan 8.310 nan 0.000 0.469 115 S N 1.284 116.996 115.700 0.020 0.000 2.399 115 S HA -0.067 4.388 4.470 -0.025 0.000 0.231 115 S C 1.567 176.142 174.600 -0.041 0.000 1.022 115 S CA 0.914 59.074 58.200 -0.067 0.000 0.983 115 S CB -0.747 62.336 63.200 -0.196 0.000 0.803 115 S HN 0.387 nan 8.310 nan 0.000 0.480 116 F N 2.726 122.816 119.950 0.233 0.000 2.113 116 F HA 0.004 4.516 4.527 -0.025 0.000 0.297 116 F C 3.004 179.057 175.800 0.422 0.000 1.103 116 F CA 1.341 59.566 58.000 0.375 0.000 1.248 116 F CB -1.548 37.742 39.000 0.483 0.000 0.999 116 F HN 0.159 nan 8.300 nan 0.000 0.475 117 T N -0.443 114.422 114.554 0.519 0.000 2.699 117 T HA -0.240 4.095 4.350 -0.025 0.000 0.268 117 T C 1.684 176.515 174.700 0.218 0.000 1.036 117 T CA 1.837 64.168 62.100 0.385 0.000 1.147 117 T CB -0.424 68.603 68.868 0.264 0.000 0.862 117 T HN 0.322 nan 8.240 nan 0.000 0.446 118 E N 0.555 120.850 120.200 0.159 0.000 2.347 118 E HA -0.036 4.299 4.350 -0.025 0.000 0.196 118 E C -0.093 176.546 176.600 0.066 0.000 1.008 118 E CA 0.419 56.870 56.400 0.085 0.000 0.852 118 E CB 0.149 29.883 29.700 0.055 0.000 0.783 118 E HN 0.337 nan 8.360 nan 0.000 0.505 119 D N -0.200 120.254 120.400 0.090 0.000 2.473 119 D HA 0.026 4.651 4.640 -0.025 0.000 0.226 119 D C 0.685 176.997 176.300 0.021 0.000 1.089 119 D CA -0.032 54.002 54.000 0.057 0.000 0.883 119 D CB 1.330 42.175 40.800 0.076 0.000 1.029 119 D HN -0.030 nan 8.370 nan 0.000 0.517 120 S N 0.532 116.221 115.700 -0.017 0.000 2.442 120 S HA -0.188 4.267 4.470 -0.025 0.000 0.236 120 S C 1.749 176.297 174.600 -0.087 0.000 1.007 120 S CA 1.404 59.565 58.200 -0.065 0.000 0.965 120 S CB -0.301 62.870 63.200 -0.049 0.000 0.773 120 S HN 0.451 nan 8.310 nan 0.000 0.504 121 T N -0.832 113.690 114.554 -0.053 0.000 3.067 121 T HA 0.359 4.694 4.350 -0.025 0.000 0.257 121 T C 0.564 175.231 174.700 -0.055 0.000 1.105 121 T CA -0.101 61.966 62.100 -0.054 0.000 1.104 121 T CB -0.530 68.314 68.868 -0.041 0.000 0.925 121 T HN 0.441 nan 8.240 nan 0.000 0.498 122 I N 2.429 122.978 120.570 -0.035 0.000 2.330 122 I HA 0.316 4.471 4.170 -0.025 0.000 0.289 122 I C -0.100 175.982 176.117 -0.058 0.000 1.001 122 I CA -0.741 60.557 61.300 -0.004 0.000 1.193 122 I CB 1.736 39.797 38.000 0.103 0.000 1.345 122 I HN -0.018 nan 8.210 nan 0.000 0.461 123 D N 5.094 125.435 120.400 -0.098 0.000 2.339 123 D HA 0.261 4.886 4.640 -0.025 0.000 0.217 123 D C 0.812 177.114 176.300 0.004 0.000 1.050 123 D CA 0.449 54.392 54.000 -0.095 0.000 0.856 123 D CB 0.990 41.737 40.800 -0.088 0.000 0.922 123 D HN 0.780 nan 8.370 nan 0.000 0.518 124 G N -0.290 108.357 108.800 -0.255 0.000 2.356 124 G HA2 0.280 4.225 3.960 -0.025 0.000 0.288 124 G HA3 0.280 4.225 3.960 -0.025 0.000 0.288 124 G C -2.136 172.318 174.900 -0.743 0.000 1.302 124 G CA -0.947 43.620 45.100 -0.889 0.000 0.887 124 G HN 0.005 nan 8.290 nan 0.000 0.521 125 L N -0.343 120.266 121.223 -1.024 0.000 2.354 125 L HA 0.828 5.153 4.340 -0.025 0.000 0.269 125 L C -0.311 176.320 176.870 -0.399 0.000 1.005 125 L CA -0.741 53.791 54.840 -0.514 0.000 0.819 125 L CB 1.931 43.791 42.059 -0.331 0.000 1.311 125 L HN 0.681 nan 8.230 nan 0.000 0.423 126 L N 1.748 122.802 121.223 -0.281 0.000 2.353 126 L HA 0.731 5.056 4.340 -0.025 0.000 0.270 126 L C 0.155 176.824 176.870 -0.334 0.000 1.003 126 L CA -0.291 54.309 54.840 -0.400 0.000 0.862 126 L CB 1.056 42.695 42.059 -0.699 0.000 1.221 126 L HN 0.690 nan 8.230 nan 0.000 0.430 127 G N 4.278 112.967 108.800 -0.185 0.000 2.432 127 G HA2 0.436 4.382 3.960 -0.025 0.000 0.257 127 G HA3 0.436 4.382 3.960 -0.025 0.000 0.257 127 G C 0.064 174.892 174.900 -0.120 0.000 1.238 127 G CA -0.385 44.674 45.100 -0.068 0.000 0.838 127 G HN 0.717 nan 8.290 nan 0.000 0.547 128 L N 1.442 122.622 121.223 -0.072 0.000 3.298 128 L HA 0.312 4.637 4.340 -0.025 0.000 0.296 128 L C 1.525 178.534 176.870 0.232 0.000 1.237 128 L CA -0.292 54.508 54.840 -0.068 0.000 1.038 128 L CB 0.203 41.995 42.059 -0.445 0.000 1.423 128 L HN 0.626 nan 8.230 nan 0.000 0.605 129 A N -0.035 122.919 122.820 0.222 0.000 2.260 129 A HA 0.516 4.821 4.320 -0.025 0.000 0.278 129 A C -0.317 177.184 177.584 -0.138 0.000 1.269 129 A CA -0.097 52.046 52.037 0.176 0.000 0.824 129 A CB 0.042 19.221 19.000 0.299 0.000 1.238 129 A HN 0.060 nan 8.150 nan 0.000 0.507 130 F N -0.533 119.417 119.950 -0.001 0.000 2.382 130 F HA 0.249 4.761 4.527 -0.026 0.000 0.331 130 F C 1.772 177.559 175.800 -0.022 0.000 1.121 130 F CA 0.520 58.490 58.000 -0.050 0.000 1.183 130 F CB 1.029 39.931 39.000 -0.164 0.000 1.207 130 F HN 0.431 nan 8.300 nan 0.000 0.555 131 S N -0.142 115.630 115.700 0.119 0.000 2.474 131 S HA -0.172 4.283 4.470 -0.025 0.000 0.235 131 S C 2.152 176.778 174.600 0.042 0.000 0.997 131 S CA 1.267 59.501 58.200 0.057 0.000 0.949 131 S CB -0.340 62.881 63.200 0.035 0.000 0.766 131 S HN 0.858 nan 8.310 nan 0.000 0.517 132 T N 1.743 116.326 114.554 0.049 0.000 2.946 132 T HA 0.031 4.366 4.350 -0.025 0.000 0.271 132 T C 1.215 175.906 174.700 -0.014 0.000 1.104 132 T CA 0.794 62.899 62.100 0.008 0.000 1.114 132 T CB -0.368 68.493 68.868 -0.011 0.000 0.867 132 T HN 0.346 nan 8.240 nan 0.000 0.513 133 L N 0.703 121.917 121.223 -0.015 0.000 2.558 133 L HA 0.247 4.572 4.340 -0.025 0.000 0.225 133 L C 1.009 177.880 176.870 0.002 0.000 1.128 133 L CA -0.349 54.468 54.840 -0.039 0.000 0.868 133 L CB -0.402 41.607 42.059 -0.083 0.000 1.006 133 L HN 0.202 nan 8.230 nan 0.000 0.454 134 N N 0.353 119.062 118.700 0.015 0.000 2.454 134 N HA -0.091 4.634 4.740 -0.025 0.000 0.254 134 N C 1.219 176.748 175.510 0.031 0.000 1.228 134 N CA 0.570 53.634 53.050 0.024 0.000 0.900 134 N CB 0.875 39.371 38.487 0.014 0.000 1.089 134 N HN 0.055 nan 8.380 nan 0.000 0.449 135 T N -0.308 114.280 114.554 0.057 0.000 3.086 135 T HA 0.143 4.478 4.350 -0.025 0.000 0.250 135 T C 0.324 175.093 174.700 0.115 0.000 1.074 135 T CA -0.398 61.752 62.100 0.083 0.000 0.988 135 T CB -0.330 68.605 68.868 0.112 0.000 0.988 135 T HN 0.139 nan 8.240 nan 0.000 0.530 136 V N 3.608 123.583 119.914 0.101 0.000 2.655 136 V HA 0.448 4.553 4.120 -0.025 0.000 0.300 136 V C 0.613 176.746 176.094 0.065 0.000 1.044 136 V CA -0.210 62.156 62.300 0.111 0.000 1.095 136 V CB 0.658 32.523 31.823 0.071 0.000 0.952 136 V HN 0.761 nan 8.190 nan 0.000 0.485 137 S N 5.266 121.004 115.700 0.062 0.000 2.542 137 S HA 0.600 5.055 4.470 -0.025 0.000 0.293 137 S C -1.789 172.826 174.600 0.023 0.000 1.089 137 S CA -1.314 56.904 58.200 0.031 0.000 0.961 137 S CB 2.476 65.686 63.200 0.018 0.000 1.062 137 S HN 0.517 nan 8.310 nan 0.000 0.483 138 P HA 0.131 nan 4.420 nan 0.000 0.226 138 P C 0.097 177.401 177.300 0.006 0.000 1.161 138 P CA 0.572 63.675 63.100 0.005 0.000 0.804 138 P CB -0.077 31.622 31.700 -0.001 0.000 0.829 139 T N 1.816 116.375 114.554 0.008 0.000 2.770 139 T HA 0.249 4.584 4.350 -0.025 0.000 0.283 139 T C 0.043 174.748 174.700 0.009 0.000 0.988 139 T CA -0.336 61.767 62.100 0.005 0.000 0.957 139 T CB 1.135 70.003 68.868 0.001 0.000 0.930 139 T HN 0.016 nan 8.240 nan 0.000 0.443 140 Q N 2.297 122.102 119.800 0.008 0.000 2.432 140 Q HA 0.173 4.498 4.340 -0.025 0.000 0.264 140 Q C 0.088 176.090 176.000 0.003 0.000 1.035 140 Q CA -0.258 55.551 55.803 0.009 0.000 0.908 140 Q CB 0.545 29.288 28.738 0.008 0.000 1.280 140 Q HN 0.419 nan 8.270 nan 0.000 0.455 141 Q N 1.300 121.100 119.800 -0.000 0.000 2.266 141 Q HA 0.343 4.668 4.340 -0.025 0.000 0.261 141 Q C -0.849 175.143 176.000 -0.012 0.000 0.985 141 Q CA -0.535 55.261 55.803 -0.010 0.000 0.873 141 Q CB 1.574 30.302 28.738 -0.018 0.000 1.306 141 Q HN 0.387 nan 8.270 nan 0.000 0.447 142 K N 1.023 121.412 120.400 -0.019 0.000 2.237 142 K HA 0.184 4.489 4.320 -0.025 0.000 0.270 142 K C 0.497 177.084 176.600 -0.023 0.000 1.015 142 K CA -0.139 56.135 56.287 -0.022 0.000 0.949 142 K CB 0.479 32.956 32.500 -0.039 0.000 0.976 142 K HN 0.688 nan 8.250 nan 0.000 0.472 143 T N -0.756 113.792 114.554 -0.009 0.000 2.802 143 T HA -0.023 4.312 4.350 -0.025 0.000 0.305 143 T C 1.105 175.810 174.700 0.009 0.000 1.053 143 T CA -0.421 61.683 62.100 0.008 0.000 1.058 143 T CB 0.284 69.177 68.868 0.042 0.000 0.988 143 T HN 0.519 nan 8.240 nan 0.000 0.539 144 F N 1.300 121.168 119.950 -0.137 0.000 2.091 144 F HA -0.069 4.443 4.527 -0.025 0.000 0.299 144 F C 1.795 177.553 175.800 -0.069 0.000 1.103 144 F CA 1.585 59.483 58.000 -0.171 0.000 1.228 144 F CB -0.570 38.237 39.000 -0.321 0.000 0.984 144 F HN 0.657 nan 8.300 nan 0.000 0.477 145 F N 1.535 121.403 119.950 -0.136 0.000 2.102 145 F HA -0.171 4.342 4.527 -0.024 0.000 0.298 145 F C 2.192 177.947 175.800 -0.075 0.000 1.105 145 F CA 2.071 60.028 58.000 -0.073 0.000 1.239 145 F CB -1.128 37.943 39.000 0.119 0.000 0.991 145 F HN -0.044 nan 8.300 nan 0.000 0.474 146 D N 0.101 120.415 120.400 -0.144 0.000 2.123 146 D HA -0.202 4.423 4.640 -0.025 0.000 0.196 146 D C 1.938 178.106 176.300 -0.221 0.000 0.992 146 D CA 1.644 55.502 54.000 -0.237 0.000 0.833 146 D CB -0.596 40.138 40.800 -0.111 0.000 0.954 146 D HN 0.452 nan 8.370 nan 0.000 0.455 147 N N -0.244 118.331 118.700 -0.207 0.000 2.309 147 N HA -0.059 4.667 4.740 -0.025 0.000 0.182 147 N C 1.566 176.922 175.510 -0.258 0.000 1.018 147 N CA 0.847 53.772 53.050 -0.208 0.000 0.876 147 N CB 0.081 38.452 38.487 -0.194 0.000 0.972 147 N HN 0.082 nan 8.380 nan 0.000 0.434 148 A N 1.112 123.715 122.820 -0.362 0.000 2.067 148 A HA -0.036 4.269 4.320 -0.025 0.000 0.217 148 A C 1.886 179.379 177.584 -0.152 0.000 1.156 148 A CA 0.839 52.689 52.037 -0.311 0.000 0.683 148 A CB -0.080 18.660 19.000 -0.433 0.000 0.808 148 A HN 0.145 nan 8.150 nan 0.000 0.455 149 K N 0.049 120.340 120.400 -0.181 0.000 2.103 149 K HA -0.130 4.175 4.320 -0.025 0.000 0.207 149 K C 2.215 178.777 176.600 -0.062 0.000 1.048 149 K CA 1.165 57.373 56.287 -0.131 0.000 0.930 149 K CB -0.324 32.040 32.500 -0.227 0.000 0.716 149 K HN 0.448 nan 8.250 nan 0.000 0.444 150 A N 0.777 123.553 122.820 -0.072 0.000 1.940 150 A HA -0.152 4.153 4.320 -0.025 0.000 0.219 150 A C 2.071 179.644 177.584 -0.019 0.000 1.176 150 A CA 1.919 53.931 52.037 -0.041 0.000 0.631 150 A CB -0.284 18.688 19.000 -0.047 0.000 0.814 150 A HN 0.180 nan 8.150 nan 0.000 0.446 151 S N -0.925 114.762 115.700 -0.021 0.000 2.503 151 S HA 0.274 4.729 4.470 -0.025 0.000 0.217 151 S C 0.615 175.238 174.600 0.038 0.000 0.999 151 S CA -0.357 57.844 58.200 0.002 0.000 0.914 151 S CB -0.224 62.969 63.200 -0.011 0.000 0.782 151 S HN 0.442 nan 8.310 nan 0.000 0.520 152 L N 2.338 123.598 121.223 0.061 0.000 2.483 152 L HA 0.061 4.386 4.340 -0.025 0.000 0.276 152 L C 1.099 178.043 176.870 0.124 0.000 1.213 152 L CA -0.381 54.536 54.840 0.128 0.000 0.843 152 L CB 0.314 42.492 42.059 0.198 0.000 1.107 152 L HN 0.051 nan 8.230 nan 0.000 0.487 153 D N -0.019 120.472 120.400 0.152 0.000 2.218 153 D HA -0.074 4.551 4.640 -0.025 0.000 0.204 153 D C 0.589 176.973 176.300 0.140 0.000 0.976 153 D CA 0.973 55.052 54.000 0.133 0.000 0.853 153 D CB 0.259 41.144 40.800 0.142 0.000 0.939 153 D HN 0.382 nan 8.370 nan 0.000 0.481 154 S N -1.037 114.768 115.700 0.176 0.000 2.533 154 S HA 0.343 4.798 4.470 -0.025 0.000 0.271 154 S C -2.811 171.918 174.600 0.214 0.000 1.143 154 S CA -1.266 57.034 58.200 0.167 0.000 0.891 154 S CB 2.115 65.416 63.200 0.168 0.000 1.105 154 S HN -0.242 nan 8.310 nan 0.000 0.468 155 P HA 0.258 nan 4.420 nan 0.000 0.230 155 P C -0.448 177.130 177.300 0.462 0.000 1.791 155 P CA -0.086 63.166 63.100 0.253 0.000 1.020 155 P CB -0.546 31.222 31.700 0.113 0.000 1.977 156 V N 0.375 120.598 119.914 0.515 0.000 3.049 156 V HA 0.862 4.967 4.120 -0.025 0.000 0.309 156 V C -1.005 175.177 176.094 0.148 0.000 1.148 156 V CA -1.427 61.059 62.300 0.310 0.000 0.990 156 V CB 2.229 34.117 31.823 0.110 0.000 1.039 156 V HN 0.177 nan 8.190 nan 0.000 0.430 157 F N 0.407 120.135 119.950 -0.369 0.000 2.613 157 F HA 0.993 5.505 4.527 -0.025 0.000 0.314 157 F C -0.286 175.221 175.800 -0.488 0.000 1.075 157 F CA -0.248 57.373 58.000 -0.633 0.000 0.945 157 F CB 1.810 40.095 39.000 -1.192 0.000 1.310 157 F HN 0.881 nan 8.300 nan 0.000 0.467 158 T N 0.001 114.322 114.554 -0.387 0.000 2.893 158 T HA 0.859 5.194 4.350 -0.025 0.000 0.291 158 T C -0.988 173.477 174.700 -0.391 0.000 1.028 158 T CA -0.597 61.189 62.100 -0.524 0.000 0.995 158 T CB 1.482 69.909 68.868 -0.735 0.000 1.051 158 T HN 1.301 nan 8.240 nan 0.000 0.470 159 A N 1.931 124.472 122.820 -0.465 0.000 2.287 159 A HA 0.654 4.959 4.320 -0.025 0.000 0.317 159 A C -0.595 176.654 177.584 -0.559 0.000 1.220 159 A CA -0.642 51.073 52.037 -0.537 0.000 0.835 159 A CB 0.870 19.719 19.000 -0.251 0.000 1.180 159 A HN 0.839 nan 8.150 nan 0.000 0.500 160 D N 3.377 123.468 120.400 -0.515 0.000 2.441 160 D HA 0.351 4.976 4.640 -0.025 0.000 0.287 160 D C -0.688 175.449 176.300 -0.272 0.000 1.198 160 D CA -0.079 53.767 54.000 -0.257 0.000 0.894 160 D CB 0.044 40.819 40.800 -0.042 0.000 1.070 160 D HN 0.448 nan 8.370 nan 0.000 0.499 161 L N 1.477 122.510 121.223 -0.316 0.000 2.349 161 L HA 0.541 4.866 4.340 -0.025 0.000 0.275 161 L C 1.398 178.184 176.870 -0.141 0.000 1.115 161 L CA -0.735 53.868 54.840 -0.396 0.000 0.820 161 L CB 1.353 43.027 42.059 -0.642 0.000 1.135 161 L HN 0.254 nan 8.230 nan 0.000 0.445 162 G N 1.129 109.914 108.800 -0.024 0.000 2.448 162 G HA2 0.203 4.148 3.960 -0.025 0.000 0.285 162 G HA3 0.203 4.148 3.960 -0.025 0.000 0.285 162 G C -1.224 173.754 174.900 0.130 0.000 1.176 162 G CA -0.312 44.844 45.100 0.093 0.000 0.852 162 G HN 0.503 nan 8.290 nan 0.000 0.530 163 Y N 2.633 122.871 120.300 -0.103 0.000 2.585 163 Y HA 0.188 4.727 4.550 -0.019 0.000 0.354 163 Y C 0.949 176.769 175.900 -0.134 0.000 1.024 163 Y CA -0.410 57.504 58.100 -0.309 0.000 1.321 163 Y CB -0.805 37.311 38.460 -0.573 0.000 1.151 163 Y HN 0.791 nan 8.280 nan 0.000 0.525 164 H N 2.459 121.336 119.070 -0.322 0.000 2.741 164 H HA -0.185 4.355 4.556 -0.027 0.000 0.305 164 H C -0.400 174.841 175.328 -0.146 0.000 1.169 164 H CA 0.894 56.753 56.048 -0.316 0.000 1.144 164 H CB -1.461 28.007 29.762 -0.490 0.000 1.397 164 H HN 0.667 nan 8.280 nan 0.000 0.409 165 A N -0.413 122.414 122.820 0.012 0.000 2.612 165 A HA 0.645 4.950 4.320 -0.025 0.000 0.293 165 A C -2.628 174.998 177.584 0.070 0.000 1.075 165 A CA -1.384 50.679 52.037 0.044 0.000 0.680 165 A CB 1.667 20.706 19.000 0.065 0.000 1.279 165 A HN -0.043 nan 8.150 nan 0.000 0.411 166 P HA 0.483 nan 4.420 nan 0.000 0.270 166 P C 0.413 177.742 177.300 0.049 0.000 1.223 166 P CA 0.432 63.566 63.100 0.056 0.000 0.785 166 P CB 0.999 32.719 31.700 0.034 0.000 0.923 167 G N -0.371 108.444 108.800 0.024 0.000 2.911 167 G HA2 0.677 4.622 3.960 -0.025 0.000 0.299 167 G HA3 0.677 4.622 3.960 -0.025 0.000 0.299 167 G C -1.630 173.234 174.900 -0.060 0.000 1.283 167 G CA -0.499 44.582 45.100 -0.032 0.000 0.805 167 G HN 0.428 nan 8.290 nan 0.000 0.548 168 T N -0.231 114.240 114.554 -0.137 0.000 2.952 168 T HA 0.514 4.849 4.350 -0.025 0.000 0.305 168 T C -1.855 172.688 174.700 -0.261 0.000 1.064 168 T CA -0.185 61.856 62.100 -0.098 0.000 1.008 168 T CB 1.547 70.413 68.868 -0.004 0.000 1.078 168 T HN 0.331 nan 8.240 nan 0.000 0.459 169 Y N 2.011 122.270 120.300 -0.069 0.000 2.331 169 Y HA 0.451 4.987 4.550 -0.023 0.000 0.338 169 Y C 0.715 176.583 175.900 -0.052 0.000 0.976 169 Y CA -0.621 57.420 58.100 -0.098 0.000 1.137 169 Y CB 1.194 39.648 38.460 -0.010 0.000 1.172 169 Y HN 0.570 nan 8.280 nan 0.000 0.478 170 N N 3.019 121.664 118.700 -0.091 0.000 2.361 170 N HA 0.549 5.274 4.740 -0.025 0.000 0.302 170 N C -1.754 173.590 175.510 -0.277 0.000 1.074 170 N CA -0.699 52.281 53.050 -0.118 0.000 0.850 170 N CB 1.434 39.614 38.487 -0.510 0.000 1.228 170 N HN 0.292 nan 8.380 nan 0.000 0.491 171 F N 0.411 120.475 119.950 0.190 0.000 2.467 171 F HA 0.485 4.998 4.527 -0.024 0.000 0.336 171 F C 1.162 177.163 175.800 0.334 0.000 1.123 171 F CA -0.323 57.832 58.000 0.258 0.000 0.964 171 F CB 1.972 41.154 39.000 0.303 0.000 1.136 171 F HN 0.708 nan 8.300 nan 0.000 0.447 172 G N 2.503 111.555 108.800 0.421 0.000 2.176 172 G HA2 -0.232 3.713 3.960 -0.025 0.000 0.232 172 G HA3 -0.232 3.713 3.960 -0.025 0.000 0.232 172 G C -0.402 174.764 174.900 0.443 0.000 0.986 172 G CA 0.134 45.484 45.100 0.416 0.000 0.643 172 G HN 0.995 nan 8.290 nan 0.000 0.522 173 F N -1.434 118.621 119.950 0.174 0.000 2.693 173 F HA 0.787 5.299 4.527 -0.025 0.000 0.309 173 F C -1.005 174.894 175.800 0.166 0.000 1.129 173 F CA -2.573 55.518 58.000 0.151 0.000 0.948 173 F CB 0.836 39.918 39.000 0.137 0.000 1.315 173 F HN 0.024 nan 8.300 nan 0.000 0.447 174 I N 2.340 123.024 120.570 0.190 0.000 2.330 174 I HA 0.216 4.371 4.170 -0.025 0.000 0.289 174 I C -0.812 175.464 176.117 0.265 0.000 1.001 174 I CA -0.481 60.929 61.300 0.183 0.000 1.193 174 I CB 1.207 39.347 38.000 0.235 0.000 1.345 174 I HN 0.552 nan 8.210 nan 0.000 0.461 175 D N 5.098 125.623 120.400 0.208 0.000 2.374 175 D HA 0.022 4.647 4.640 -0.025 0.000 0.240 175 D C 1.421 177.708 176.300 -0.022 0.000 1.229 175 D CA -0.167 53.949 54.000 0.193 0.000 0.895 175 D CB 1.073 41.991 40.800 0.197 0.000 1.046 175 D HN 0.656 nan 8.370 nan 0.000 0.498 176 T N -0.419 114.101 114.554 -0.056 0.000 3.051 176 T HA -0.163 4.172 4.350 -0.025 0.000 0.269 176 T C 1.569 175.941 174.700 -0.547 0.000 1.127 176 T CA 1.319 63.213 62.100 -0.343 0.000 1.107 176 T CB -0.392 68.372 68.868 -0.173 0.000 0.898 176 T HN 0.385 nan 8.240 nan 0.000 0.517 177 T N -1.758 112.612 114.554 -0.306 0.000 3.129 177 T HA 0.514 4.849 4.350 -0.025 0.000 0.251 177 T C 1.787 176.321 174.700 -0.277 0.000 1.117 177 T CA 0.236 62.180 62.100 -0.261 0.000 1.034 177 T CB -0.206 68.590 68.868 -0.119 0.000 0.968 177 T HN 0.438 nan 8.240 nan 0.000 0.526 178 A N 0.401 123.009 122.820 -0.353 0.000 2.275 178 A HA 0.536 4.841 4.320 -0.025 0.000 0.212 178 A C 0.324 177.748 177.584 -0.266 0.000 1.201 178 A CA -0.424 51.466 52.037 -0.245 0.000 0.843 178 A CB -0.385 18.526 19.000 -0.148 0.000 0.873 178 A HN 0.833 nan 8.150 nan 0.000 0.492 179 Y N -4.191 115.857 120.300 -0.419 0.000 2.655 179 Y HA 0.751 5.285 4.550 -0.027 0.000 0.336 179 Y C -0.356 175.426 175.900 -0.196 0.000 1.154 179 Y CA -0.845 57.065 58.100 -0.318 0.000 1.055 179 Y CB 0.516 38.688 38.460 -0.478 0.000 1.295 179 Y HN -0.127 nan 8.280 nan 0.000 0.465 180 T N 0.486 115.066 114.554 0.044 0.000 2.950 180 T HA 0.636 4.971 4.350 -0.025 0.000 0.288 180 T C 0.467 175.219 174.700 0.087 0.000 1.035 180 T CA 0.505 62.599 62.100 -0.010 0.000 1.028 180 T CB 0.581 69.436 68.868 -0.021 0.000 1.109 180 T HN 1.939 nan 8.240 nan 0.000 0.514 181 G N 2.409 111.227 108.800 0.030 0.000 2.564 181 G HA2 -0.158 3.787 3.960 -0.025 0.000 0.273 181 G HA3 -0.158 3.787 3.960 -0.025 0.000 0.273 181 G C 0.022 174.995 174.900 0.122 0.000 1.242 181 G CA 0.169 45.294 45.100 0.043 0.000 0.951 181 G HN 1.825 nan 8.290 nan 0.000 0.564 182 S N -1.062 114.683 115.700 0.075 0.000 2.607 182 S HA 0.766 5.221 4.470 -0.025 0.000 0.303 182 S C -0.031 174.530 174.600 -0.064 0.000 1.086 182 S CA -0.648 57.597 58.200 0.074 0.000 0.995 182 S CB 1.969 65.195 63.200 0.044 0.000 1.084 182 S HN 0.949 nan 8.310 nan 0.000 0.507 183 I N 1.916 122.384 120.570 -0.171 0.000 2.496 183 I HA 0.218 4.373 4.170 -0.025 0.000 0.285 183 I C 0.173 176.114 176.117 -0.293 0.000 1.080 183 I CA 0.104 61.182 61.300 -0.371 0.000 1.404 183 I CB 0.983 38.647 38.000 -0.560 0.000 1.403 183 I HN 0.605 nan 8.210 nan 0.000 0.539 184 T N 5.805 120.181 114.554 -0.298 0.000 2.771 184 T HA 0.427 4.762 4.350 -0.025 0.000 0.281 184 T C -0.611 173.926 174.700 -0.272 0.000 0.982 184 T CA -0.304 61.691 62.100 -0.175 0.000 0.978 184 T CB 0.348 69.163 68.868 -0.088 0.000 0.930 184 T HN 0.147 nan 8.240 nan 0.000 0.447 185 Y N 1.341 121.618 120.300 -0.038 0.000 2.352 185 Y HA 0.591 5.127 4.550 -0.023 0.000 0.326 185 Y C 1.027 176.930 175.900 0.006 0.000 1.166 185 Y CA -0.455 57.619 58.100 -0.043 0.000 1.182 185 Y CB 1.756 40.191 38.460 -0.041 0.000 1.216 185 Y HN 0.479 nan 8.280 nan 0.000 0.474 186 T N 1.315 115.967 114.554 0.163 0.000 2.903 186 T HA 0.728 5.063 4.350 -0.025 0.000 0.299 186 T C -0.899 173.916 174.700 0.191 0.000 1.093 186 T CA -0.689 61.514 62.100 0.172 0.000 1.002 186 T CB 0.675 69.663 68.868 0.200 0.000 1.127 186 T HN 0.830 nan 8.240 nan 0.000 0.488 187 A N 2.470 125.407 122.820 0.195 0.000 2.483 187 A HA 0.575 4.880 4.320 -0.025 0.000 0.238 187 A C -0.169 177.555 177.584 0.234 0.000 1.070 187 A CA -0.171 51.973 52.037 0.179 0.000 0.770 187 A CB 0.084 19.168 19.000 0.138 0.000 1.008 187 A HN 0.709 nan 8.150 nan 0.000 0.497 188 V N 1.958 121.992 119.914 0.200 0.000 2.555 188 V HA 0.488 4.593 4.120 -0.025 0.000 0.302 188 V C 0.468 176.619 176.094 0.096 0.000 1.038 188 V CA -0.393 62.039 62.300 0.220 0.000 0.887 188 V CB 1.811 33.794 31.823 0.267 0.000 0.991 188 V HN 0.956 nan 8.190 nan 0.000 0.434 189 S N 2.361 118.124 115.700 0.105 0.000 2.457 189 S HA 0.326 4.781 4.470 -0.025 0.000 0.289 189 S C 0.892 175.450 174.600 -0.070 0.000 1.163 189 S CA 0.067 58.279 58.200 0.020 0.000 1.078 189 S CB 1.075 64.313 63.200 0.064 0.000 0.987 189 S HN 1.004 nan 8.310 nan 0.000 0.482 190 T N 1.965 116.382 114.554 -0.228 0.000 3.145 190 T HA 0.245 4.580 4.350 -0.025 0.000 0.255 190 T C 1.292 175.873 174.700 -0.197 0.000 1.039 190 T CA -0.225 61.645 62.100 -0.384 0.000 0.928 190 T CB -0.063 68.330 68.868 -0.792 0.000 1.029 190 T HN 0.647 nan 8.240 nan 0.000 0.554 191 K N 1.019 121.367 120.400 -0.087 0.000 2.147 191 K HA -0.065 4.240 4.320 -0.025 0.000 0.205 191 K C 1.768 178.352 176.600 -0.027 0.000 1.049 191 K CA 1.101 57.360 56.287 -0.046 0.000 0.936 191 K CB 0.076 32.571 32.500 -0.008 0.000 0.722 191 K HN 0.325 nan 8.250 nan 0.000 0.446 192 Q N -1.199 118.607 119.800 0.011 0.000 2.219 192 Q HA 0.108 4.433 4.340 -0.025 0.000 0.209 192 Q C 0.704 176.579 176.000 -0.208 0.000 0.854 192 Q CA 0.666 56.473 55.803 0.007 0.000 0.960 192 Q CB 1.620 30.483 28.738 0.208 0.000 1.116 192 Q HN 0.596 nan 8.270 nan 0.000 0.500 193 G N 0.913 109.611 108.800 -0.171 0.000 2.176 193 G HA2 -0.260 3.685 3.960 -0.025 0.000 0.253 193 G HA3 -0.260 3.685 3.960 -0.025 0.000 0.253 193 G C -0.082 174.792 174.900 -0.044 0.000 0.979 193 G CA -0.033 44.956 45.100 -0.186 0.000 0.641 193 G HN 0.245 nan 8.290 nan 0.000 0.530 194 F N -1.095 118.995 119.950 0.234 0.000 2.457 194 F HA 0.702 5.215 4.527 -0.024 0.000 0.330 194 F C 0.510 176.553 175.800 0.404 0.000 1.069 194 F CA -1.613 56.594 58.000 0.346 0.000 1.009 194 F CB 0.497 39.685 39.000 0.313 0.000 1.276 194 F HN 0.014 nan 8.300 nan 0.000 0.492 195 W N 1.821 123.576 121.300 0.759 0.000 1.564 195 W HA 0.244 4.890 4.660 -0.024 0.000 0.480 195 W C 0.163 177.027 176.519 0.574 0.000 0.699 195 W CA -0.178 57.560 57.345 0.655 0.000 1.985 195 W CB -0.427 29.392 29.460 0.597 0.000 1.738 195 W HN 0.325 nan 8.180 nan 0.000 0.218 196 E N 3.793 124.360 120.200 0.612 0.000 2.197 196 E HA 0.286 4.621 4.350 -0.025 0.000 0.281 196 E C -0.256 176.650 176.600 0.511 0.000 0.995 196 E CA -0.650 56.049 56.400 0.498 0.000 0.808 196 E CB 1.170 31.075 29.700 0.342 0.000 1.093 196 E HN 0.339 nan 8.360 nan 0.000 0.394 197 W N 2.046 123.465 121.300 0.198 0.000 3.018 197 W HA 0.478 5.122 4.660 -0.028 0.000 0.352 197 W C -1.748 174.841 176.519 0.116 0.000 1.230 197 W CA -1.043 56.389 57.345 0.146 0.000 1.162 197 W CB 0.539 30.086 29.460 0.144 0.000 1.483 197 W HN 0.254 nan 8.180 nan 0.000 0.584 198 T N 2.058 116.659 114.554 0.079 0.000 2.833 198 T HA 0.271 4.607 4.350 -0.025 0.000 0.297 198 T C -0.176 174.450 174.700 -0.124 0.000 1.015 198 T CA -0.199 61.829 62.100 -0.120 0.000 0.963 198 T CB 1.177 70.059 68.868 0.022 0.000 0.955 198 T HN 0.527 nan 8.240 nan 0.000 0.449 199 S N 2.059 117.466 115.700 -0.490 0.000 2.572 199 S HA 0.138 4.593 4.470 -0.025 0.000 0.279 199 S C 1.659 176.306 174.600 0.078 0.000 1.341 199 S CA -0.171 57.927 58.200 -0.170 0.000 1.043 199 S CB 0.458 63.522 63.200 -0.226 0.000 0.887 199 S HN 0.818 nan 8.310 nan 0.000 0.516 200 T N 1.604 116.288 114.554 0.218 0.000 3.113 200 T HA 0.499 4.834 4.350 -0.025 0.000 0.256 200 T C 1.006 175.870 174.700 0.274 0.000 1.131 200 T CA 0.315 62.561 62.100 0.244 0.000 1.074 200 T CB -0.449 68.578 68.868 0.264 0.000 0.944 200 T HN 1.239 nan 8.240 nan 0.000 0.516 201 G N 0.566 109.489 108.800 0.205 0.000 2.339 201 G HA2 0.408 4.353 3.960 -0.025 0.000 0.275 201 G HA3 0.408 4.353 3.960 -0.025 0.000 0.275 201 G C -1.898 172.828 174.900 -0.290 0.000 1.323 201 G CA -0.506 44.466 45.100 -0.213 0.000 0.927 201 G HN 0.803 nan 8.290 nan 0.000 0.486 202 Y N -2.146 117.593 120.300 -0.934 0.000 2.638 202 Y HA 0.917 5.452 4.550 -0.026 0.000 0.335 202 Y C -0.400 175.122 175.900 -0.630 0.000 1.155 202 Y CA -1.125 56.623 58.100 -0.587 0.000 1.046 202 Y CB 1.176 39.423 38.460 -0.355 0.000 1.303 202 Y HN 1.901 nan 8.280 nan 0.000 0.460 203 A N 1.218 123.731 122.820 -0.513 0.000 2.475 203 A HA 0.786 5.091 4.320 -0.025 0.000 0.301 203 A C -1.948 175.458 177.584 -0.296 0.000 1.059 203 A CA -0.891 50.910 52.037 -0.393 0.000 0.710 203 A CB 1.674 20.582 19.000 -0.153 0.000 1.288 203 A HN 0.839 nan 8.150 nan 0.000 0.408 204 V N 2.481 122.325 119.914 -0.118 0.000 2.370 204 V HA 0.605 4.710 4.120 -0.025 0.000 0.279 204 V C 1.261 177.329 176.094 -0.044 0.000 1.029 204 V CA 0.863 63.169 62.300 0.008 0.000 0.870 204 V CB 0.146 32.013 31.823 0.073 0.000 0.984 204 V HN 2.151 nan 8.190 nan 0.000 0.451 205 G N 5.292 114.080 108.800 -0.020 0.000 2.611 205 G HA2 -0.328 3.617 3.960 -0.025 0.000 0.301 205 G HA3 -0.328 3.617 3.960 -0.025 0.000 0.301 205 G C 0.937 175.802 174.900 -0.057 0.000 1.233 205 G CA 0.647 45.720 45.100 -0.044 0.000 0.993 205 G HN 1.526 nan 8.290 nan 0.000 0.553 206 S N 0.957 116.623 115.700 -0.057 0.000 2.634 206 S HA 0.540 4.995 4.470 -0.025 0.000 0.221 206 S C 1.205 175.772 174.600 -0.056 0.000 0.952 206 S CA 0.797 58.965 58.200 -0.054 0.000 0.930 206 S CB 0.146 63.318 63.200 -0.046 0.000 0.780 206 S HN 1.727 nan 8.310 nan 0.000 0.498 207 G N 1.679 110.440 108.800 -0.065 0.000 2.535 207 G HA2 0.461 4.406 3.960 -0.025 0.000 0.282 207 G HA3 0.461 4.406 3.960 -0.025 0.000 0.282 207 G C 0.012 174.866 174.900 -0.076 0.000 1.350 207 G CA -0.242 44.816 45.100 -0.070 0.000 1.039 207 G HN 0.467 nan 8.290 nan 0.000 0.509 208 T N -2.265 112.237 114.554 -0.087 0.000 2.907 208 T HA 0.378 4.713 4.350 -0.025 0.000 0.298 208 T C -0.236 174.386 174.700 -0.130 0.000 1.017 208 T CA -0.503 61.550 62.100 -0.077 0.000 1.118 208 T CB 1.001 69.825 68.868 -0.073 0.000 0.948 208 T HN 0.272 nan 8.240 nan 0.000 0.531 209 F N 3.104 122.923 119.950 -0.217 0.000 2.472 209 F HA 0.345 4.855 4.527 -0.029 0.000 0.364 209 F C 0.369 176.008 175.800 -0.269 0.000 1.090 209 F CA -0.649 57.189 58.000 -0.270 0.000 1.188 209 F CB 0.507 39.393 39.000 -0.189 0.000 1.105 209 F HN 0.361 nan 8.300 nan 0.000 0.536 210 K N 4.955 124.855 120.400 -0.834 0.000 2.234 210 K HA 0.181 4.486 4.320 -0.025 0.000 0.277 210 K C -0.349 175.888 176.600 -0.604 0.000 1.038 210 K CA -0.394 55.536 56.287 -0.596 0.000 0.888 210 K CB 1.144 33.265 32.500 -0.632 0.000 1.091 210 K HN 0.620 nan 8.250 nan 0.000 0.467 211 S N 1.339 116.921 115.700 -0.197 0.000 2.405 211 S HA 0.247 4.702 4.470 -0.025 0.000 0.291 211 S C 0.100 174.678 174.600 -0.035 0.000 1.137 211 S CA -0.470 57.713 58.200 -0.028 0.000 1.061 211 S CB 0.347 63.623 63.200 0.126 0.000 1.001 211 S HN 0.504 nan 8.310 nan 0.000 0.507 212 T N 1.847 116.384 114.554 -0.027 0.000 3.172 212 T HA 0.390 4.725 4.350 -0.025 0.000 0.320 212 T C -0.499 174.224 174.700 0.039 0.000 1.085 212 T CA -0.528 61.584 62.100 0.020 0.000 1.052 212 T CB 1.454 70.350 68.868 0.046 0.000 1.107 212 T HN 0.784 nan 8.240 nan 0.000 0.458 213 S N 4.766 120.488 115.700 0.036 0.000 2.516 213 S HA 0.466 4.921 4.470 -0.025 0.000 0.282 213 S C -0.047 174.558 174.600 0.008 0.000 1.286 213 S CA -0.306 57.911 58.200 0.029 0.000 1.066 213 S CB -0.467 62.750 63.200 0.028 0.000 0.884 213 S HN 0.589 nan 8.310 nan 0.000 0.491 214 I N 4.521 125.082 120.570 -0.016 0.000 2.437 214 I HA 0.238 4.393 4.170 -0.025 0.000 0.279 214 I C -0.240 175.810 176.117 -0.112 0.000 1.028 214 I CA -0.685 60.588 61.300 -0.045 0.000 1.142 214 I CB 1.460 39.452 38.000 -0.014 0.000 1.266 214 I HN 0.571 nan 8.210 nan 0.000 0.461 215 D N 5.413 125.763 120.400 -0.083 0.000 2.343 215 D HA 0.490 5.115 4.640 -0.025 0.000 0.255 215 D C 0.011 176.259 176.300 -0.086 0.000 1.187 215 D CA 0.525 54.471 54.000 -0.090 0.000 0.875 215 D CB 1.432 42.216 40.800 -0.027 0.000 1.136 215 D HN 0.740 nan 8.370 nan 0.000 0.469 216 G N 2.314 111.038 108.800 -0.127 0.000 2.663 216 G HA2 0.542 4.487 3.960 -0.025 0.000 0.299 216 G HA3 0.542 4.487 3.960 -0.025 0.000 0.299 216 G C -0.937 174.037 174.900 0.123 0.000 1.372 216 G CA -0.753 44.354 45.100 0.012 0.000 0.781 216 G HN 0.570 nan 8.290 nan 0.000 0.491 217 I N -2.258 118.477 120.570 0.274 0.000 2.603 217 I HA 0.850 5.005 4.170 -0.025 0.000 0.300 217 I C 0.145 176.627 176.117 0.608 0.000 1.017 217 I CA -1.334 60.215 61.300 0.414 0.000 1.098 217 I CB 2.426 40.496 38.000 0.117 0.000 1.279 217 I HN 0.671 nan 8.210 nan 0.000 0.437 218 A N 3.571 126.812 122.820 0.701 0.000 2.343 218 A HA 0.394 4.699 4.320 -0.025 0.000 0.305 218 A C -0.690 177.193 177.584 0.497 0.000 1.308 218 A CA -0.101 52.289 52.037 0.589 0.000 0.949 218 A CB -0.133 19.110 19.000 0.405 0.000 1.148 218 A HN 0.732 nan 8.150 nan 0.000 0.545 219 D N 2.828 123.462 120.400 0.390 0.000 2.408 219 D HA 0.201 4.826 4.640 -0.025 0.000 0.261 219 D C 1.392 177.847 176.300 0.259 0.000 1.190 219 D CA 0.280 54.466 54.000 0.309 0.000 0.910 219 D CB 0.913 41.857 40.800 0.240 0.000 1.097 219 D HN 0.466 nan 8.370 nan 0.000 0.522 220 T N -0.308 114.386 114.554 0.234 0.000 2.977 220 T HA -0.034 4.301 4.350 -0.025 0.000 0.271 220 T C 1.708 176.530 174.700 0.203 0.000 1.105 220 T CA 0.865 63.084 62.100 0.199 0.000 1.116 220 T CB -0.032 68.952 68.868 0.194 0.000 0.878 220 T HN 0.303 nan 8.240 nan 0.000 0.509 221 G N 0.395 109.312 108.800 0.195 0.000 2.985 221 G HA2 0.255 4.200 3.960 -0.025 0.000 0.209 221 G HA3 0.255 4.200 3.960 -0.025 0.000 0.209 221 G C 0.260 175.259 174.900 0.164 0.000 1.165 221 G CA -0.133 45.069 45.100 0.170 0.000 0.776 221 G HN 0.503 nan 8.290 nan 0.000 0.541 222 T N 0.185 114.850 114.554 0.185 0.000 2.797 222 T HA 0.362 4.697 4.350 -0.025 0.000 0.279 222 T C 1.389 176.200 174.700 0.186 0.000 0.991 222 T CA -0.368 61.843 62.100 0.184 0.000 0.979 222 T CB 1.908 70.898 68.868 0.203 0.000 0.943 222 T HN -0.009 nan 8.240 nan 0.000 0.444 223 T N 3.159 117.806 114.554 0.154 0.000 2.701 223 T HA 0.093 4.428 4.350 -0.025 0.000 0.263 223 T C 0.981 175.710 174.700 0.049 0.000 1.040 223 T CA 0.994 63.162 62.100 0.113 0.000 1.147 223 T CB -0.095 68.787 68.868 0.024 0.000 0.865 223 T HN 0.332 nan 8.240 nan 0.000 0.426 224 L N 0.434 121.638 121.223 -0.031 0.000 2.376 224 L HA 0.586 4.911 4.340 -0.025 0.000 0.267 224 L C -0.518 176.196 176.870 -0.260 0.000 1.035 224 L CA -1.257 53.436 54.840 -0.245 0.000 0.800 224 L CB 0.687 42.420 42.059 -0.542 0.000 1.290 224 L HN 0.104 nan 8.230 nan 0.000 0.462 225 L N 0.904 121.881 121.223 -0.410 0.000 2.262 225 L HA 0.369 4.694 4.340 -0.025 0.000 0.288 225 L C -1.312 175.210 176.870 -0.580 0.000 1.035 225 L CA 0.093 54.685 54.840 -0.413 0.000 0.820 225 L CB 0.261 42.080 42.059 -0.399 0.000 1.204 225 L HN 0.182 nan 8.230 nan 0.000 0.424 226 Y N 6.018 126.138 120.300 -0.300 0.000 2.342 226 Y HA 0.646 5.182 4.550 -0.023 0.000 0.338 226 Y C -0.206 175.483 175.900 -0.351 0.000 0.965 226 Y CA -0.374 57.575 58.100 -0.252 0.000 1.159 226 Y CB 1.216 39.580 38.460 -0.160 0.000 1.157 226 Y HN 0.483 nan 8.280 nan 0.000 0.486 227 L N 4.723 125.821 121.223 -0.209 0.000 2.303 227 L HA 0.633 4.958 4.340 -0.025 0.000 0.256 227 L C -2.535 174.235 176.870 -0.166 0.000 1.034 227 L CA -2.731 51.939 54.840 -0.283 0.000 0.832 227 L CB 2.612 44.416 42.059 -0.425 0.000 1.403 227 L HN 0.319 nan 8.230 nan 0.000 0.419 228 P HA 0.005 nan 4.420 nan 0.000 0.267 228 P C -0.061 177.197 177.300 -0.069 0.000 1.200 228 P CA 0.113 63.157 63.100 -0.094 0.000 0.772 228 P CB 0.721 32.365 31.700 -0.093 0.000 0.855 229 A N 2.493 125.305 122.820 -0.013 0.000 1.917 229 A HA -0.226 4.079 4.320 -0.025 0.000 0.219 229 A C 2.285 179.883 177.584 0.024 0.000 1.182 229 A CA 2.617 54.674 52.037 0.033 0.000 0.633 229 A CB -1.879 17.152 19.000 0.052 0.000 0.819 229 A HN 0.547 nan 8.150 nan 0.000 0.448 230 T N -1.204 113.350 114.554 0.000 0.000 2.867 230 T HA -0.069 4.266 4.350 -0.025 0.000 0.268 230 T C 1.747 176.428 174.700 -0.031 0.000 1.057 230 T CA 1.582 63.687 62.100 0.009 0.000 1.136 230 T CB -0.369 68.511 68.868 0.020 0.000 0.874 230 T HN 0.129 nan 8.240 nan 0.000 0.466 231 V N 0.964 120.792 119.914 -0.143 0.000 2.307 231 V HA -0.087 4.018 4.120 -0.025 0.000 0.245 231 V C 2.703 178.665 176.094 -0.220 0.000 1.045 231 V CA 1.435 63.519 62.300 -0.360 0.000 1.024 231 V CB -0.580 30.896 31.823 -0.578 0.000 0.651 231 V HN 0.346 nan 8.190 nan 0.000 0.449 232 V N -0.223 119.590 119.914 -0.168 0.000 2.343 232 V HA -0.244 3.861 4.120 -0.025 0.000 0.247 232 V C 2.588 178.640 176.094 -0.071 0.000 1.051 232 V CA 2.322 64.539 62.300 -0.138 0.000 1.036 232 V CB -0.728 31.058 31.823 -0.062 0.000 0.654 232 V HN 0.530 nan 8.190 nan 0.000 0.451 233 S N 0.068 115.775 115.700 0.011 0.000 2.368 233 S HA -0.182 4.273 4.470 -0.025 0.000 0.225 233 S C 2.229 176.855 174.600 0.044 0.000 1.030 233 S CA 1.443 59.685 58.200 0.069 0.000 0.999 233 S CB -0.487 62.783 63.200 0.116 0.000 0.844 233 S HN 0.660 nan 8.310 nan 0.000 0.459 234 A N 0.285 123.129 122.820 0.040 0.000 1.933 234 A HA -0.138 4.167 4.320 -0.025 0.000 0.218 234 A C 1.935 179.530 177.584 0.017 0.000 1.175 234 A CA 1.639 53.715 52.037 0.064 0.000 0.628 234 A CB -0.897 18.197 19.000 0.156 0.000 0.814 234 A HN 0.609 nan 8.150 nan 0.000 0.444 235 Y N -1.122 119.096 120.300 -0.137 0.000 2.114 235 Y HA -0.225 4.307 4.550 -0.029 0.000 0.284 235 Y C 2.045 177.705 175.900 -0.400 0.000 1.143 235 Y CA 1.934 59.854 58.100 -0.301 0.000 1.135 235 Y CB -0.531 37.613 38.460 -0.527 0.000 0.980 235 Y HN 0.430 nan 8.280 nan 0.000 0.499 236 W N -0.148 121.017 121.300 -0.225 0.000 2.595 236 W HA 0.050 4.700 4.660 -0.018 0.000 0.257 236 W C 2.460 178.868 176.519 -0.184 0.000 1.267 236 W CA 0.777 57.951 57.345 -0.286 0.000 1.300 236 W CB -0.397 28.826 29.460 -0.395 0.000 1.120 236 W HN 0.156 nan 8.180 nan 0.000 0.618 237 A N -0.093 122.738 122.820 0.019 0.000 2.076 237 A HA -0.194 4.111 4.320 -0.025 0.000 0.220 237 A C 1.817 179.375 177.584 -0.044 0.000 1.160 237 A CA 1.141 53.188 52.037 0.018 0.000 0.653 237 A CB -0.297 18.712 19.000 0.015 0.000 0.801 237 A HN 0.198 nan 8.150 nan 0.000 0.455 238 Q N -0.492 119.210 119.800 -0.162 0.000 2.280 238 Q HA 0.200 4.526 4.340 -0.025 0.000 0.202 238 Q C -0.647 175.242 176.000 -0.184 0.000 0.903 238 Q CA 0.271 55.960 55.803 -0.191 0.000 0.948 238 Q CB 0.347 28.920 28.738 -0.274 0.000 1.058 238 Q HN 0.351 nan 8.270 nan 0.000 0.493 239 V N 1.694 121.550 119.914 -0.097 0.000 2.349 239 V HA 0.100 4.205 4.120 -0.025 0.000 0.284 239 V C 1.180 177.331 176.094 0.095 0.000 1.014 239 V CA -0.122 62.182 62.300 0.007 0.000 0.826 239 V CB 1.531 33.414 31.823 0.101 0.000 1.009 239 V HN 0.211 nan 8.190 nan 0.000 0.431 240 S N 3.028 118.773 115.700 0.075 0.000 2.423 240 S HA -0.063 4.392 4.470 -0.025 0.000 0.231 240 S C 1.721 176.382 174.600 0.102 0.000 1.014 240 S CA 1.112 59.357 58.200 0.076 0.000 0.965 240 S CB -0.048 63.185 63.200 0.055 0.000 0.785 240 S HN 0.893 nan 8.310 nan 0.000 0.495 241 G N 0.612 109.496 108.800 0.141 0.000 3.042 241 G HA2 0.540 4.485 3.960 -0.025 0.000 0.212 241 G HA3 0.540 4.485 3.960 -0.025 0.000 0.212 241 G C 0.327 175.327 174.900 0.167 0.000 1.166 241 G CA 0.092 45.277 45.100 0.143 0.000 0.767 241 G HN 0.757 nan 8.290 nan 0.000 0.546 242 A N 0.856 123.804 122.820 0.212 0.000 2.401 242 A HA 0.647 4.952 4.320 -0.025 0.000 0.259 242 A C 0.276 177.951 177.584 0.151 0.000 1.103 242 A CA -0.249 51.912 52.037 0.207 0.000 0.789 242 A CB 0.313 19.501 19.000 0.313 0.000 1.035 242 A HN 0.483 nan 8.150 nan 0.000 0.491 243 K N 0.745 121.192 120.400 0.079 0.000 2.508 243 K HA 0.614 4.919 4.320 -0.025 0.000 0.260 243 K C -0.635 175.880 176.600 -0.141 0.000 0.949 243 K CA -0.517 55.787 56.287 0.027 0.000 0.834 243 K CB 1.587 34.088 32.500 0.001 0.000 1.365 243 K HN 0.392 nan 8.250 nan 0.000 0.437 244 S N 0.825 116.327 115.700 -0.329 0.000 2.528 244 S HA 0.137 4.592 4.470 -0.025 0.000 0.277 244 S C -0.560 173.874 174.600 -0.277 0.000 1.297 244 S CA -0.441 57.407 58.200 -0.588 0.000 1.052 244 S CB 0.372 63.139 63.200 -0.721 0.000 0.917 244 S HN 0.560 nan 8.310 nan 0.000 0.492 245 S N 3.869 119.439 115.700 -0.216 0.000 2.498 245 S HA 0.319 4.774 4.470 -0.025 0.000 0.324 245 S C 1.109 175.664 174.600 -0.075 0.000 1.071 245 S CA -0.642 57.498 58.200 -0.100 0.000 1.113 245 S CB 1.120 64.296 63.200 -0.040 0.000 0.976 245 S HN 0.797 nan 8.310 nan 0.000 0.462 246 S N 3.691 119.352 115.700 -0.064 0.000 2.368 246 S HA -0.123 4.332 4.470 -0.025 0.000 0.225 246 S C 2.134 176.723 174.600 -0.020 0.000 1.030 246 S CA 2.206 60.380 58.200 -0.043 0.000 0.999 246 S CB -0.470 62.707 63.200 -0.037 0.000 0.844 246 S HN 0.938 nan 8.310 nan 0.000 0.459 247 S N 0.315 116.006 115.700 -0.015 0.000 2.395 247 S HA 0.022 4.477 4.470 -0.025 0.000 0.225 247 S C 1.794 176.393 174.600 -0.001 0.000 1.027 247 S CA 1.062 59.257 58.200 -0.009 0.000 0.965 247 S CB -0.585 62.609 63.200 -0.011 0.000 0.812 247 S HN 0.340 nan 8.310 nan 0.000 0.482 248 V N 1.511 121.434 119.914 0.016 0.000 2.719 248 V HA 0.267 4.372 4.120 -0.025 0.000 0.252 248 V C 1.839 177.974 176.094 0.068 0.000 1.065 248 V CA 0.957 63.279 62.300 0.037 0.000 1.086 248 V CB -1.256 30.621 31.823 0.090 0.000 0.700 248 V HN 0.848 nan 8.190 nan 0.000 0.467 249 G N -0.649 108.207 108.800 0.093 0.000 2.164 249 G HA2 0.224 4.169 3.960 -0.025 0.000 0.212 249 G HA3 0.224 4.169 3.960 -0.025 0.000 0.212 249 G C 0.259 175.298 174.900 0.231 0.000 1.031 249 G CA -0.140 45.029 45.100 0.115 0.000 0.730 249 G HN 1.363 nan 8.290 nan 0.000 0.501 250 G N -1.836 107.063 108.800 0.165 0.000 2.317 250 G HA2 0.530 4.475 3.960 -0.025 0.000 0.293 250 G HA3 0.530 4.475 3.960 -0.025 0.000 0.293 250 G C -0.746 174.002 174.900 -0.252 0.000 1.287 250 G CA -0.557 44.537 45.100 -0.010 0.000 0.850 250 G HN 0.722 nan 8.290 nan 0.000 0.515 251 Y N 0.181 120.215 120.300 -0.443 0.000 2.526 251 Y HA 0.396 4.933 4.550 -0.022 0.000 0.330 251 Y C 1.250 176.759 175.900 -0.650 0.000 1.156 251 Y CA 0.486 58.192 58.100 -0.656 0.000 1.419 251 Y CB 1.110 38.819 38.460 -1.251 0.000 1.250 251 Y HN 0.573 nan 8.280 nan 0.000 0.540 252 V N 2.300 122.062 119.914 -0.253 0.000 3.001 252 V HA 0.894 4.999 4.120 -0.025 0.000 0.314 252 V C -0.927 175.159 176.094 -0.014 0.000 1.099 252 V CA -1.288 60.942 62.300 -0.116 0.000 0.989 252 V CB 2.073 33.874 31.823 -0.036 0.000 1.040 252 V HN 0.653 nan 8.190 nan 0.000 0.434 253 F N -0.216 119.687 119.950 -0.078 0.000 2.713 253 F HA 0.963 5.478 4.527 -0.021 0.000 0.311 253 F C -3.329 172.507 175.800 0.059 0.000 1.141 253 F CA -2.680 55.324 58.000 0.006 0.000 0.939 253 F CB 0.895 39.941 39.000 0.076 0.000 1.325 253 F HN 0.375 nan 8.300 nan 0.000 0.453 254 P HA 0.175 nan 4.420 nan 0.000 0.271 254 P C 0.280 177.566 177.300 -0.024 0.000 1.220 254 P CA -0.184 62.919 63.100 0.005 0.000 0.768 254 P CB 0.826 32.594 31.700 0.113 0.000 0.848 255 c N 1.542 120.069 118.600 -0.122 0.000 2.410 255 c HA -0.126 4.429 4.570 -0.025 0.000 0.281 255 c C 2.458 176.627 174.090 0.131 0.000 1.318 255 c CA 1.798 58.104 56.329 -0.039 0.000 1.776 255 c CB -1.740 40.739 42.510 -0.052 0.000 1.942 255 c HN 0.655 nan 8.230 nan 0.000 0.508 256 S N 0.955 116.725 115.700 0.117 0.000 2.561 256 S HA 0.256 4.711 4.470 -0.025 0.000 0.225 256 S C 0.816 175.517 174.600 0.169 0.000 0.977 256 S CA 0.527 58.802 58.200 0.125 0.000 0.926 256 S CB -0.336 62.914 63.200 0.083 0.000 0.769 256 S HN 0.587 nan 8.310 nan 0.000 0.533 257 A N 1.707 124.683 122.820 0.259 0.000 2.483 257 A HA 0.462 4.767 4.320 -0.025 0.000 0.238 257 A C 0.381 178.081 177.584 0.192 0.000 1.070 257 A CA -0.075 52.107 52.037 0.241 0.000 0.770 257 A CB -0.067 19.145 19.000 0.353 0.000 1.008 257 A HN 0.324 nan 8.150 nan 0.000 0.497 258 T N 3.945 118.569 114.554 0.116 0.000 2.811 258 T HA 0.410 4.746 4.350 -0.025 0.000 0.309 258 T C 0.166 174.890 174.700 0.041 0.000 1.005 258 T CA 0.016 62.167 62.100 0.085 0.000 0.955 258 T CB -0.345 68.559 68.868 0.061 0.000 0.970 258 T HN 0.427 nan 8.240 nan 0.000 0.496 259 L N 5.901 127.142 121.223 0.030 0.000 2.439 259 L HA 0.330 4.655 4.340 -0.025 0.000 0.269 259 L C -1.407 175.442 176.870 -0.034 0.000 1.179 259 L CA -1.933 52.882 54.840 -0.042 0.000 0.828 259 L CB 0.133 42.169 42.059 -0.039 0.000 1.106 259 L HN 0.345 nan 8.230 nan 0.000 0.467 260 P HA 0.089 nan 4.420 nan 0.000 0.272 260 P C -0.519 176.830 177.300 0.081 0.000 1.230 260 P CA -0.504 62.564 63.100 -0.053 0.000 0.788 260 P CB 0.855 32.451 31.700 -0.173 0.000 0.949 261 S N 1.200 116.932 115.700 0.053 0.000 2.596 261 S HA 0.385 4.840 4.470 -0.025 0.000 0.260 261 S C -0.475 174.246 174.600 0.201 0.000 1.336 261 S CA -0.362 57.880 58.200 0.071 0.000 0.993 261 S CB 0.091 63.282 63.200 -0.015 0.000 0.923 261 S HN 0.469 nan 8.310 nan 0.000 0.567 262 F N 0.254 120.206 119.950 0.004 0.000 2.539 262 F HA 0.493 5.006 4.527 -0.023 0.000 0.318 262 F C -0.565 175.270 175.800 0.059 0.000 1.135 262 F CA -0.281 57.734 58.000 0.024 0.000 0.915 262 F CB 1.915 40.822 39.000 -0.154 0.000 1.176 262 F HN 0.666 nan 8.300 nan 0.000 0.440 263 T N 7.139 121.454 114.554 -0.399 0.000 2.797 263 T HA 0.541 4.877 4.350 -0.025 0.000 0.279 263 T C -0.974 173.658 174.700 -0.113 0.000 0.991 263 T CA -0.264 61.722 62.100 -0.190 0.000 0.979 263 T CB 0.717 69.505 68.868 -0.133 0.000 0.943 263 T HN 0.412 nan 8.240 nan 0.000 0.444 264 F N -0.036 119.952 119.950 0.063 0.000 2.522 264 F HA 0.857 5.372 4.527 -0.020 0.000 0.324 264 F C 0.325 176.241 175.800 0.192 0.000 1.077 264 F CA -1.517 56.604 58.000 0.202 0.000 0.944 264 F CB 0.868 40.100 39.000 0.387 0.000 1.175 264 F HN 0.610 nan 8.300 nan 0.000 0.468 265 G N 1.078 110.179 108.800 0.503 0.000 2.372 265 G HA2 0.520 4.465 3.960 -0.025 0.000 0.283 265 G HA3 0.520 4.465 3.960 -0.025 0.000 0.283 265 G C -1.511 173.567 174.900 0.296 0.000 1.177 265 G CA -0.739 44.568 45.100 0.345 0.000 0.842 265 G HN 0.697 nan 8.290 nan 0.000 0.503 266 V N 3.177 123.150 119.914 0.099 0.000 2.340 266 V HA 0.620 4.726 4.120 -0.025 0.000 0.277 266 V C 1.097 177.228 176.094 0.063 0.000 1.017 266 V CA 0.426 62.782 62.300 0.094 0.000 0.820 266 V CB 0.048 31.791 31.823 -0.133 0.000 1.028 266 V HN 1.571 nan 8.190 nan 0.000 0.436 267 G N 4.904 113.778 108.800 0.123 0.000 2.611 267 G HA2 -0.319 3.626 3.960 -0.025 0.000 0.301 267 G HA3 -0.319 3.626 3.960 -0.025 0.000 0.301 267 G C 1.129 176.034 174.900 0.007 0.000 1.233 267 G CA 0.599 45.741 45.100 0.071 0.000 0.993 267 G HN 0.692 nan 8.290 nan 0.000 0.553 268 S N 1.253 116.932 115.700 -0.034 0.000 2.522 268 S HA 0.437 4.892 4.470 -0.025 0.000 0.227 268 S C 1.338 175.848 174.600 -0.149 0.000 0.986 268 S CA 1.242 59.384 58.200 -0.098 0.000 0.929 268 S CB -0.255 62.901 63.200 -0.074 0.000 0.769 268 S HN 1.361 nan 8.310 nan 0.000 0.529 269 A N 1.998 124.746 122.820 -0.120 0.000 2.272 269 A HA 0.692 4.997 4.320 -0.025 0.000 0.275 269 A C 0.233 177.699 177.584 -0.198 0.000 1.096 269 A CA -0.456 51.492 52.037 -0.149 0.000 0.822 269 A CB 0.525 19.451 19.000 -0.124 0.000 1.088 269 A HN 0.198 nan 8.150 nan 0.000 0.495 270 R N 0.485 120.849 120.500 -0.226 0.000 2.574 270 R HA 0.448 4.773 4.340 -0.025 0.000 0.288 270 R C -1.571 174.525 176.300 -0.340 0.000 1.004 270 R CA -0.570 55.368 56.100 -0.269 0.000 0.895 270 R CB 1.398 31.554 30.300 -0.241 0.000 1.191 270 R HN 0.564 nan 8.270 nan 0.000 0.444 271 I N 3.302 123.530 120.570 -0.569 0.000 2.339 271 I HA 0.308 4.464 4.170 -0.025 0.000 0.290 271 I C 0.131 175.946 176.117 -0.503 0.000 0.994 271 I CA -0.915 59.991 61.300 -0.656 0.000 1.191 271 I CB 1.833 39.165 38.000 -1.114 0.000 1.343 271 I HN 0.170 nan 8.210 nan 0.000 0.458 272 V N 7.505 127.255 119.914 -0.274 0.000 2.350 272 V HA 0.387 4.492 4.120 -0.025 0.000 0.276 272 V C 0.408 176.417 176.094 -0.141 0.000 1.028 272 V CA -0.558 61.640 62.300 -0.169 0.000 0.860 272 V CB 1.553 33.287 31.823 -0.147 0.000 0.990 272 V HN 0.418 nan 8.190 nan 0.000 0.453 273 I N 7.760 128.304 120.570 -0.045 0.000 2.337 273 I HA 0.280 4.435 4.170 -0.025 0.000 0.291 273 I C -2.161 173.822 176.117 -0.223 0.000 1.046 273 I CA -1.799 59.438 61.300 -0.105 0.000 1.324 273 I CB 1.245 39.314 38.000 0.114 0.000 1.409 273 I HN 0.388 nan 8.210 nan 0.000 0.494 274 P HA -0.005 nan 4.420 nan 0.000 0.267 274 P C 1.073 178.264 177.300 -0.181 0.000 1.200 274 P CA 0.085 62.958 63.100 -0.377 0.000 0.772 274 P CB 0.764 32.111 31.700 -0.588 0.000 0.855 275 G N 2.100 110.867 108.800 -0.055 0.000 2.469 275 G HA2 -0.276 3.669 3.960 -0.025 0.000 0.220 275 G HA3 -0.276 3.669 3.960 -0.025 0.000 0.220 275 G C 0.991 175.947 174.900 0.093 0.000 1.136 275 G CA 0.673 45.792 45.100 0.030 0.000 0.759 275 G HN 0.414 nan 8.290 nan 0.000 0.562 276 D N -0.262 120.205 120.400 0.113 0.000 2.221 276 D HA -0.090 4.535 4.640 -0.025 0.000 0.204 276 D C 1.956 178.464 176.300 0.346 0.000 0.982 276 D CA 0.632 54.776 54.000 0.240 0.000 0.857 276 D CB -0.238 40.716 40.800 0.256 0.000 0.934 276 D HN 0.385 nan 8.370 nan 0.000 0.475 277 Y N 0.337 120.596 120.300 -0.067 0.000 2.421 277 Y HA 0.036 4.576 4.550 -0.016 0.000 0.292 277 Y C 2.190 178.183 175.900 0.156 0.000 1.136 277 Y CA -0.033 58.066 58.100 -0.000 0.000 1.255 277 Y CB -0.528 37.864 38.460 -0.112 0.000 0.991 277 Y HN 0.048 nan 8.280 nan 0.000 0.552 278 I N -0.678 120.045 120.570 0.254 0.000 3.578 278 I HA -0.047 4.108 4.170 -0.025 0.000 0.295 278 I C 0.301 176.612 176.117 0.324 0.000 1.280 278 I CA 0.287 61.684 61.300 0.161 0.000 1.347 278 I CB -0.002 37.944 38.000 -0.091 0.000 1.051 278 I HN -0.094 nan 8.210 nan 0.000 0.460 279 D N 0.904 121.553 120.400 0.415 0.000 2.402 279 D HA -0.048 4.577 4.640 -0.025 0.000 0.235 279 D C 0.841 177.471 176.300 0.550 0.000 1.226 279 D CA -0.139 54.217 54.000 0.593 0.000 0.918 279 D CB 0.442 41.574 40.800 0.553 0.000 1.043 279 D HN 0.092 nan 8.370 nan 0.000 0.506 280 F N 3.765 123.962 119.950 0.411 0.000 2.113 280 F HA 0.195 4.706 4.527 -0.027 0.000 0.297 280 F C 1.182 177.146 175.800 0.275 0.000 1.103 280 F CA 1.626 59.822 58.000 0.328 0.000 1.248 280 F CB -0.066 39.145 39.000 0.351 0.000 0.999 280 F HN 0.465 nan 8.300 nan 0.000 0.475 281 G N -1.112 107.746 108.800 0.097 0.000 2.359 281 G HA2 0.209 4.154 3.960 -0.025 0.000 0.293 281 G HA3 0.209 4.154 3.960 -0.025 0.000 0.293 281 G C -3.108 171.790 174.900 -0.004 0.000 1.300 281 G CA -0.733 44.343 45.100 -0.041 0.000 0.888 281 G HN -0.029 nan 8.290 nan 0.000 0.541 282 P HA 0.250 nan 4.420 nan 0.000 0.269 282 P C 1.491 178.779 177.300 -0.021 0.000 1.209 282 P CA -0.216 62.856 63.100 -0.046 0.000 0.776 282 P CB 0.556 32.223 31.700 -0.055 0.000 0.876 283 I N -0.628 119.936 120.570 -0.009 0.000 2.394 283 I HA -0.091 4.064 4.170 -0.025 0.000 0.251 283 I C 0.254 176.355 176.117 -0.026 0.000 1.136 283 I CA 1.026 62.327 61.300 0.001 0.000 1.425 283 I CB -0.400 37.606 38.000 0.010 0.000 1.079 283 I HN 0.122 nan 8.210 nan 0.000 0.425 284 S N -0.403 115.278 115.700 -0.032 0.000 2.579 284 S HA 0.381 4.836 4.470 -0.025 0.000 0.272 284 S C -0.256 174.321 174.600 -0.039 0.000 1.141 284 S CA -0.743 57.436 58.200 -0.036 0.000 0.843 284 S CB 1.550 64.732 63.200 -0.030 0.000 1.122 284 S HN 0.124 nan 8.310 nan 0.000 0.468 285 T N 2.104 116.634 114.554 -0.040 0.000 2.871 285 T HA 0.421 4.756 4.350 -0.025 0.000 0.296 285 T C 1.458 176.137 174.700 -0.034 0.000 0.998 285 T CA 1.444 63.519 62.100 -0.041 0.000 1.162 285 T CB -0.132 68.713 68.868 -0.040 0.000 0.947 285 T HN 1.484 nan 8.240 nan 0.000 0.536 286 G N 2.904 111.684 108.800 -0.034 0.000 2.199 286 G HA2 -0.288 3.657 3.960 -0.025 0.000 0.254 286 G HA3 -0.288 3.657 3.960 -0.025 0.000 0.254 286 G C 0.512 175.395 174.900 -0.027 0.000 0.982 286 G CA 0.288 45.371 45.100 -0.028 0.000 0.632 286 G HN 0.952 nan 8.290 nan 0.000 0.529 287 S N 0.351 116.032 115.700 -0.032 0.000 2.573 287 S HA 0.454 4.909 4.470 -0.025 0.000 0.277 287 S C 1.900 176.477 174.600 -0.039 0.000 1.346 287 S CA 0.901 59.081 58.200 -0.034 0.000 1.034 287 S CB 0.790 63.968 63.200 -0.038 0.000 0.879 287 S HN 1.308 nan 8.310 nan 0.000 0.528 288 S N 2.354 118.032 115.700 -0.037 0.000 2.527 288 S HA 0.139 4.595 4.470 -0.025 0.000 0.222 288 S C 0.507 175.064 174.600 -0.073 0.000 0.985 288 S CA -0.242 57.934 58.200 -0.040 0.000 0.921 288 S CB -0.037 63.149 63.200 -0.023 0.000 0.772 288 S HN 0.451 nan 8.310 nan 0.000 0.529 289 S N 0.506 116.152 115.700 -0.090 0.000 2.509 289 S HA 0.648 5.103 4.470 -0.025 0.000 0.297 289 S C -0.470 174.012 174.600 -0.196 0.000 1.118 289 S CA -0.675 57.436 58.200 -0.149 0.000 1.074 289 S CB 1.320 64.466 63.200 -0.089 0.000 1.038 289 S HN 0.434 nan 8.310 nan 0.000 0.498 290 c N 2.311 120.668 118.600 -0.406 0.000 2.614 290 c HA 0.615 5.170 4.570 -0.025 0.000 0.320 290 c C -0.317 173.634 174.090 -0.232 0.000 1.200 290 c CA -0.858 55.237 56.329 -0.390 0.000 1.700 290 c CB 0.677 42.798 42.510 -0.648 0.000 2.275 290 c HN 0.885 nan 8.230 nan 0.000 0.492 291 F N 1.772 121.715 119.950 -0.011 0.000 2.396 291 F HA 0.544 5.057 4.527 -0.024 0.000 0.343 291 F C 0.858 176.914 175.800 0.426 0.000 1.104 291 F CA 0.164 58.267 58.000 0.171 0.000 1.161 291 F CB 0.742 39.891 39.000 0.247 0.000 1.146 291 F HN 0.707 nan 8.300 nan 0.000 0.522 292 G N 2.768 111.469 108.800 -0.166 0.000 2.483 292 G HA2 0.372 4.317 3.960 -0.025 0.000 0.248 292 G HA3 0.372 4.317 3.960 -0.025 0.000 0.248 292 G C 0.789 175.746 174.900 0.096 0.000 1.248 292 G CA -0.207 45.002 45.100 0.183 0.000 0.838 292 G HN 1.032 nan 8.290 nan 0.000 0.566 293 G N 0.411 109.369 108.800 0.264 0.000 2.880 293 G HA2 0.193 4.138 3.960 -0.025 0.000 0.209 293 G HA3 0.193 4.138 3.960 -0.025 0.000 0.209 293 G C 0.521 175.323 174.900 -0.163 0.000 1.157 293 G CA -0.091 45.047 45.100 0.063 0.000 0.779 293 G HN 0.523 nan 8.290 nan 0.000 0.539 294 I N 0.987 121.471 120.570 -0.142 0.000 2.389 294 I HA 0.382 4.537 4.170 -0.025 0.000 0.288 294 I C -0.844 175.216 176.117 -0.096 0.000 0.999 294 I CA -0.625 60.473 61.300 -0.337 0.000 1.129 294 I CB 1.844 39.412 38.000 -0.720 0.000 1.288 294 I HN -0.051 nan 8.210 nan 0.000 0.444 295 Q N 3.343 122.997 119.800 -0.243 0.000 2.456 295 Q HA 0.368 4.693 4.340 -0.025 0.000 0.283 295 Q C -0.693 175.328 176.000 0.035 0.000 1.084 295 Q CA -0.772 55.002 55.803 -0.048 0.000 0.801 295 Q CB 2.406 31.084 28.738 -0.099 0.000 1.434 295 Q HN 0.597 nan 8.270 nan 0.000 0.419 296 S N 0.246 116.049 115.700 0.171 0.000 2.549 296 S HA 0.050 4.505 4.470 -0.025 0.000 0.283 296 S C 0.970 175.681 174.600 0.185 0.000 1.320 296 S CA 0.365 58.650 58.200 0.141 0.000 1.058 296 S CB 0.328 63.620 63.200 0.154 0.000 0.882 296 S HN 0.621 nan 8.310 nan 0.000 0.498 297 S N 4.039 119.796 115.700 0.095 0.000 2.593 297 S HA 0.155 4.610 4.470 -0.025 0.000 0.217 297 S C 1.766 176.366 174.600 -0.000 0.000 0.966 297 S CA 0.238 58.464 58.200 0.044 0.000 0.914 297 S CB -0.273 62.917 63.200 -0.015 0.000 0.776 297 S HN 0.855 nan 8.310 nan 0.000 0.523 298 A N 2.045 124.877 122.820 0.020 0.000 1.940 298 A HA 0.137 4.442 4.320 -0.025 0.000 0.219 298 A C 2.265 179.847 177.584 -0.004 0.000 1.176 298 A CA 1.508 53.550 52.037 0.008 0.000 0.631 298 A CB -1.592 17.421 19.000 0.022 0.000 0.814 298 A HN 0.669 nan 8.150 nan 0.000 0.446 299 G N -0.810 107.987 108.800 -0.005 0.000 2.598 299 G HA2 0.029 3.974 3.960 -0.025 0.000 0.215 299 G HA3 0.029 3.974 3.960 -0.025 0.000 0.215 299 G C 1.358 176.229 174.900 -0.049 0.000 1.131 299 G CA 0.942 46.030 45.100 -0.020 0.000 0.785 299 G HN 0.510 nan 8.290 nan 0.000 0.539 300 I N -0.518 120.004 120.570 -0.080 0.000 2.628 300 I HA 0.206 4.361 4.170 -0.025 0.000 0.255 300 I C 2.242 178.324 176.117 -0.057 0.000 1.119 300 I CA 0.909 62.149 61.300 -0.100 0.000 1.448 300 I CB 0.194 38.082 38.000 -0.186 0.000 1.133 300 I HN 0.288 nan 8.210 nan 0.000 0.438 301 G N 1.744 110.517 108.800 -0.045 0.000 2.176 301 G HA2 -0.254 3.691 3.960 -0.025 0.000 0.232 301 G HA3 -0.254 3.691 3.960 -0.025 0.000 0.232 301 G C -0.033 174.851 174.900 -0.026 0.000 0.986 301 G CA 0.178 45.264 45.100 -0.024 0.000 0.643 301 G HN 0.323 nan 8.290 nan 0.000 0.522 302 I N 0.300 120.839 120.570 -0.051 0.000 2.827 302 I HA 0.537 4.692 4.170 -0.025 0.000 0.298 302 I C -0.732 175.335 176.117 -0.084 0.000 1.235 302 I CA -1.120 60.146 61.300 -0.056 0.000 1.021 302 I CB 1.587 39.554 38.000 -0.056 0.000 1.259 302 I HN 0.129 nan 8.210 nan 0.000 0.427 303 N N 6.860 125.505 118.700 -0.092 0.000 2.530 303 N HA 0.484 5.209 4.740 -0.025 0.000 0.273 303 N C -1.203 174.224 175.510 -0.138 0.000 1.173 303 N CA -0.242 52.717 53.050 -0.151 0.000 0.967 303 N CB 0.780 39.134 38.487 -0.222 0.000 1.109 303 N HN 0.280 nan 8.380 nan 0.000 0.453 304 I N 2.618 123.094 120.570 -0.156 0.000 2.439 304 I HA 0.204 4.359 4.170 -0.025 0.000 0.283 304 I C -0.834 175.207 176.117 -0.126 0.000 1.023 304 I CA -0.426 60.857 61.300 -0.030 0.000 1.100 304 I CB 0.493 38.540 38.000 0.077 0.000 1.238 304 I HN 0.466 nan 8.210 nan 0.000 0.445 305 F N 4.918 124.918 119.950 0.084 0.000 2.567 305 F HA 0.412 4.923 4.527 -0.027 0.000 0.352 305 F C 1.390 177.277 175.800 0.144 0.000 1.229 305 F CA -0.108 57.940 58.000 0.079 0.000 1.228 305 F CB 0.472 39.581 39.000 0.182 0.000 1.568 305 F HN 0.541 nan 8.300 nan 0.000 0.634 306 G N 1.002 109.911 108.800 0.183 0.000 2.509 306 G HA2 0.032 3.978 3.960 -0.025 0.000 0.269 306 G HA3 0.032 3.978 3.960 -0.025 0.000 0.269 306 G C 0.655 175.666 174.900 0.185 0.000 1.416 306 G CA -0.399 44.817 45.100 0.193 0.000 1.052 306 G HN 0.340 nan 8.290 nan 0.000 0.542 307 D N -1.004 119.504 120.400 0.180 0.000 2.144 307 D HA -0.125 4.500 4.640 -0.025 0.000 0.199 307 D C 2.716 179.132 176.300 0.193 0.000 0.984 307 D CA 0.630 54.743 54.000 0.188 0.000 0.834 307 D CB -0.360 40.606 40.800 0.278 0.000 0.955 307 D HN 0.052 nan 8.370 nan 0.000 0.465 308 V N 1.443 121.456 119.914 0.165 0.000 2.324 308 V HA -0.305 3.800 4.120 -0.025 0.000 0.250 308 V C 2.480 178.716 176.094 0.236 0.000 1.060 308 V CA 2.088 64.497 62.300 0.181 0.000 1.042 308 V CB -0.732 31.137 31.823 0.077 0.000 0.650 308 V HN 0.229 nan 8.190 nan 0.000 0.450 309 A N -0.556 122.389 122.820 0.208 0.000 1.855 309 A HA -0.029 4.276 4.320 -0.025 0.000 0.213 309 A C 2.144 179.965 177.584 0.395 0.000 1.195 309 A CA 1.376 53.609 52.037 0.325 0.000 0.610 309 A CB -0.456 18.695 19.000 0.251 0.000 0.837 309 A HN 0.482 nan 8.150 nan 0.000 0.444 310 L N 0.251 121.661 121.223 0.311 0.000 2.141 310 L HA -0.188 4.137 4.340 -0.025 0.000 0.209 310 L C 2.497 179.474 176.870 0.178 0.000 1.094 310 L CA 1.770 56.766 54.840 0.260 0.000 0.763 310 L CB -0.538 41.626 42.059 0.175 0.000 0.908 310 L HN 0.598 nan 8.230 nan 0.000 0.437 311 K N 0.846 121.350 120.400 0.173 0.000 2.442 311 K HA -0.034 4.271 4.320 -0.025 0.000 0.198 311 K C 1.736 178.516 176.600 0.300 0.000 1.042 311 K CA 1.085 57.459 56.287 0.146 0.000 0.958 311 K CB -0.130 32.431 32.500 0.101 0.000 0.766 311 K HN 0.184 nan 8.250 nan 0.000 0.474 312 A N 0.889 123.926 122.820 0.361 0.000 2.238 312 A HA 0.368 4.673 4.320 -0.025 0.000 0.208 312 A C 0.833 178.524 177.584 0.178 0.000 1.177 312 A CA 0.418 52.620 52.037 0.276 0.000 0.804 312 A CB -0.126 18.968 19.000 0.156 0.000 0.823 312 A HN 0.497 nan 8.150 nan 0.000 0.482 313 A N -1.425 121.510 122.820 0.191 0.000 2.527 313 A HA 0.664 4.969 4.320 -0.025 0.000 0.293 313 A C -1.059 176.591 177.584 0.110 0.000 1.117 313 A CA -0.598 51.535 52.037 0.159 0.000 0.723 313 A CB 0.625 19.789 19.000 0.273 0.000 1.313 313 A HN 0.498 nan 8.150 nan 0.000 0.411 314 F N 1.789 121.691 119.950 -0.080 0.000 2.404 314 F HA 0.574 5.085 4.527 -0.026 0.000 0.358 314 F C -0.610 174.979 175.800 -0.351 0.000 1.120 314 F CA -0.247 57.645 58.000 -0.179 0.000 1.144 314 F CB 1.080 40.000 39.000 -0.133 0.000 1.133 314 F HN 0.272 nan 8.300 nan 0.000 0.495 315 V N 7.084 126.504 119.914 -0.823 0.000 2.448 315 V HA 0.404 4.509 4.120 -0.025 0.000 0.295 315 V C -0.626 174.819 176.094 -1.081 0.000 1.025 315 V CA -0.917 60.791 62.300 -0.986 0.000 0.859 315 V CB 1.426 32.716 31.823 -0.888 0.000 0.988 315 V HN 0.531 nan 8.190 nan 0.000 0.431 316 V N 5.298 124.564 119.914 -1.080 0.000 2.347 316 V HA 0.454 4.559 4.120 -0.025 0.000 0.280 316 V C -0.617 174.885 176.094 -0.987 0.000 1.021 316 V CA -0.342 61.468 62.300 -0.817 0.000 0.847 316 V CB 1.097 32.646 31.823 -0.457 0.000 0.990 316 V HN 0.685 nan 8.190 nan 0.000 0.444 317 F N 3.650 122.952 119.950 -1.079 0.000 2.303 317 F HA 0.377 4.889 4.527 -0.024 0.000 0.368 317 F C 0.629 176.035 175.800 -0.657 0.000 1.105 317 F CA -0.581 56.587 58.000 -1.387 0.000 1.153 317 F CB 0.626 38.065 39.000 -2.602 0.000 1.362 317 F HN 0.487 nan 8.300 nan 0.000 0.511 318 N N 2.170 120.868 118.700 -0.005 0.000 2.437 318 N HA 0.235 4.960 4.740 -0.025 0.000 0.243 318 N C 0.618 176.451 175.510 0.539 0.000 1.041 318 N CA -0.193 52.999 53.050 0.236 0.000 0.940 318 N CB 1.177 39.747 38.487 0.138 0.000 1.133 318 N HN 0.644 nan 8.380 nan 0.000 0.506 319 G N 2.110 111.301 108.800 0.651 0.000 3.591 319 G HA2 0.408 4.353 3.960 -0.025 0.000 0.282 319 G HA3 0.408 4.353 3.960 -0.025 0.000 0.282 319 G C 0.494 175.568 174.900 0.289 0.000 1.238 319 G CA -0.061 45.415 45.100 0.627 0.000 0.993 319 G HN 0.784 nan 8.290 nan 0.000 0.542 320 A N -0.274 122.679 122.820 0.223 0.000 2.387 320 A HA 0.410 4.715 4.320 -0.025 0.000 0.251 320 A C 1.879 179.523 177.584 0.101 0.000 1.113 320 A CA 0.716 52.825 52.037 0.119 0.000 0.794 320 A CB 0.087 19.133 19.000 0.078 0.000 1.069 320 A HN 0.222 nan 8.150 nan 0.000 0.506 321 T N 0.338 114.923 114.554 0.053 0.000 2.759 321 T HA -0.066 4.269 4.350 -0.025 0.000 0.269 321 T C 0.836 175.550 174.700 0.024 0.000 1.042 321 T CA 2.026 64.146 62.100 0.032 0.000 1.140 321 T CB -0.336 68.540 68.868 0.013 0.000 0.864 321 T HN 0.662 nan 8.240 nan 0.000 0.455 322 T N 4.388 118.959 114.554 0.028 0.000 2.762 322 T HA 0.342 4.677 4.350 -0.025 0.000 0.303 322 T C -2.360 172.380 174.700 0.067 0.000 0.977 322 T CA -1.309 60.804 62.100 0.022 0.000 0.961 322 T CB 1.371 70.248 68.868 0.014 0.000 0.944 322 T HN 0.176 nan 8.240 nan 0.000 0.481 323 P HA 0.372 nan 4.420 nan 0.000 0.276 323 P C -0.424 177.010 177.300 0.224 0.000 1.244 323 P CA -0.340 62.892 63.100 0.219 0.000 0.801 323 P CB 0.909 32.750 31.700 0.235 0.000 1.006 324 T N -1.122 113.617 114.554 0.308 0.000 2.841 324 T HA 0.617 4.952 4.350 -0.025 0.000 0.296 324 T C -1.147 173.712 174.700 0.266 0.000 1.166 324 T CA -0.827 61.426 62.100 0.255 0.000 1.007 324 T CB 1.237 70.200 68.868 0.158 0.000 1.253 324 T HN 0.263 nan 8.240 nan 0.000 0.511 325 L N 1.028 122.313 121.223 0.103 0.000 2.362 325 L HA 0.833 5.158 4.340 -0.025 0.000 0.275 325 L C 0.055 176.705 176.870 -0.367 0.000 0.998 325 L CA -0.102 54.567 54.840 -0.286 0.000 0.820 325 L CB 1.504 43.297 42.059 -0.443 0.000 1.270 325 L HN 1.161 nan 8.230 nan 0.000 0.415 326 G N 3.309 111.694 108.800 -0.691 0.000 2.416 326 G HA2 0.645 4.590 3.960 -0.025 0.000 0.329 326 G HA3 0.645 4.590 3.960 -0.025 0.000 0.329 326 G C -1.638 172.679 174.900 -0.971 0.000 1.173 326 G CA -0.292 44.249 45.100 -0.932 0.000 0.929 326 G HN 0.344 nan 8.290 nan 0.000 0.475 327 F N 0.542 120.127 119.950 -0.609 0.000 2.540 327 F HA 0.720 5.233 4.527 -0.024 0.000 0.317 327 F C 0.421 176.000 175.800 -0.370 0.000 1.104 327 F CA -0.651 57.082 58.000 -0.446 0.000 0.913 327 F CB 2.762 41.547 39.000 -0.358 0.000 1.170 327 F HN 0.685 nan 8.300 nan 0.000 0.450 328 A N 1.542 124.294 122.820 -0.113 0.000 2.401 328 A HA 0.767 5.072 4.320 -0.025 0.000 0.310 328 A C -0.570 177.017 177.584 0.006 0.000 1.075 328 A CA -0.713 51.260 52.037 -0.107 0.000 0.746 328 A CB 1.120 19.947 19.000 -0.287 0.000 1.277 328 A HN 0.629 nan 8.150 nan 0.000 0.425 329 S N 0.575 116.273 115.700 -0.005 0.000 2.589 329 S HA 0.433 4.888 4.470 -0.025 0.000 0.265 329 S C 0.269 174.910 174.600 0.068 0.000 1.342 329 S CA 0.060 58.266 58.200 0.009 0.000 1.005 329 S CB 0.367 63.549 63.200 -0.031 0.000 0.909 329 S HN 0.791 nan 8.310 nan 0.000 0.555 330 K N 0.000 120.437 120.400 0.062 0.000 2.780 330 K HA 0.000 4.305 4.320 -0.025 0.000 0.191 330 K CA 0.000 56.332 56.287 0.075 0.000 0.838 330 K CB 0.000 32.576 32.500 0.127 0.000 1.064 330 K HN 0.000 nan 8.250 nan 0.000 0.543