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 3fst_1_E DATA FIRST_RESID 4 DATA SEQUENCE FHASQRDALN QSLAEVQGQI NVSFEFFPPR TSEMEQTLWN SIDRLSSLKP DATA SEQUENCE KFVSVTYXXX XXXXXXTHSI IKGIKDRTGL EAAPHLTCID ATPDELRTIA DATA SEQUENCE RDYWNNGIRH IVALRGDXXX XXXXXEMYAS DLVTLLKEVA DFDISVAAYP DATA SEQUENCE EVHPEAKSAQ ADLLNLKRKV DAGANRAITQ FFFDVESYLR FRDRCVSAGI DATA SEQUENCE DVEIIPGILP VSNFKQAKKL ADMTNVRIPA WMAQMFDGLD DDAETRKLVG DATA SEQUENCE ANIAMDMVKI LSREGVKDFH FYTLNRAEMS YAICHTLGVR P 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.798 175.800 -0.003 0.000 0.967 4 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 4 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 5 H N -0.224 118.843 119.070 -0.005 0.000 2.321 5 H HA 0.252 4.808 4.556 -0.001 0.000 0.300 5 H C 2.741 178.064 175.328 -0.007 0.000 1.087 5 H CA 3.413 59.457 56.048 -0.008 0.000 1.319 5 H CB -1.182 28.573 29.762 -0.011 0.000 1.379 5 H HN 1.501 nan 8.280 nan 0.000 0.501 6 A N -0.036 122.781 122.820 -0.006 0.000 1.858 6 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 6 A C 2.801 180.383 177.584 -0.003 0.000 1.190 6 A CA 2.439 54.473 52.037 -0.005 0.000 0.617 6 A CB -1.246 17.752 19.000 -0.004 0.000 0.827 6 A HN 0.671 nan 8.150 nan 0.000 0.443 7 S N -1.274 114.425 115.700 -0.001 0.000 2.383 7 S HA -0.199 4.270 4.470 -0.001 0.000 0.229 7 S C 2.392 176.993 174.600 0.001 0.000 1.030 7 S CA 2.200 60.401 58.200 0.000 0.000 1.002 7 S CB -0.546 62.655 63.200 0.001 0.000 0.829 7 S HN 0.832 nan 8.310 nan 0.000 0.467 8 Q N 1.376 121.177 119.800 0.001 0.000 2.084 8 Q HA -0.031 4.309 4.340 -0.001 0.000 0.202 8 Q C 2.149 178.151 176.000 0.003 0.000 0.978 8 Q CA 1.830 57.634 55.803 0.002 0.000 0.844 8 Q CB -0.950 27.789 28.738 0.001 0.000 0.898 8 Q HN 0.797 nan 8.270 nan 0.000 0.426 9 R N 0.036 120.536 120.500 -0.000 0.000 2.081 9 R HA -0.149 4.191 4.340 -0.001 0.000 0.235 9 R C 1.577 177.878 176.300 0.002 0.000 1.131 9 R CA 1.706 57.806 56.100 -0.000 0.000 0.960 9 R CB -0.305 29.992 30.300 -0.005 0.000 0.856 9 R HN 0.537 nan 8.270 nan 0.000 0.436 10 D N 0.537 120.939 120.400 0.002 0.000 2.097 10 D HA -0.145 4.494 4.640 -0.001 0.000 0.195 10 D C 1.786 178.089 176.300 0.005 0.000 0.989 10 D CA 1.620 55.621 54.000 0.003 0.000 0.827 10 D CB -0.298 40.504 40.800 0.002 0.000 0.966 10 D HN 0.405 nan 8.370 nan 0.000 0.456 11 A N 0.793 123.616 122.820 0.005 0.000 1.877 11 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 11 A C 2.205 179.795 177.584 0.010 0.000 1.186 11 A CA 1.040 53.082 52.037 0.007 0.000 0.620 11 A CB -0.785 18.220 19.000 0.008 0.000 0.822 11 A HN 0.209 nan 8.150 nan 0.000 0.443 12 L N 0.352 121.582 121.223 0.011 0.000 2.046 12 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 12 L C 1.927 178.804 176.870 0.012 0.000 1.077 12 L CA 2.117 56.966 54.840 0.015 0.000 0.747 12 L CB -0.743 41.324 42.059 0.015 0.000 0.896 12 L HN 0.342 nan 8.230 nan 0.000 0.432 13 N N -0.812 117.893 118.700 0.008 0.000 2.166 13 N HA -0.213 4.527 4.740 -0.001 0.000 0.186 13 N C 1.826 177.338 175.510 0.003 0.000 1.019 13 N CA 1.197 54.250 53.050 0.005 0.000 0.856 13 N CB -0.251 38.238 38.487 0.004 0.000 0.993 13 N HN 0.414 nan 8.380 nan 0.000 0.426 14 Q N 0.547 120.350 119.800 0.004 0.000 2.123 14 Q HA 0.036 4.376 4.340 -0.001 0.000 0.199 14 Q C 2.030 178.032 176.000 0.004 0.000 0.966 14 Q CA 1.258 57.063 55.803 0.003 0.000 0.845 14 Q CB -0.553 28.188 28.738 0.004 0.000 0.907 14 Q HN 0.228 nan 8.270 nan 0.000 0.439 15 S N -0.686 115.019 115.700 0.009 0.000 2.370 15 S HA -0.148 4.322 4.470 -0.001 0.000 0.226 15 S C 1.749 176.356 174.600 0.012 0.000 1.033 15 S CA 1.300 59.508 58.200 0.013 0.000 1.011 15 S CB -0.427 62.785 63.200 0.020 0.000 0.852 15 S HN 0.485 nan 8.310 nan 0.000 0.457 16 L N 1.779 123.007 121.223 0.009 0.000 2.056 16 L HA 0.169 4.508 4.340 -0.001 0.000 0.207 16 L C 2.503 179.364 176.870 -0.014 0.000 1.078 16 L CA 1.995 56.836 54.840 0.001 0.000 0.749 16 L CB -1.168 40.889 42.059 -0.004 0.000 0.901 16 L HN 0.331 nan 8.230 nan 0.000 0.433 17 A N -0.750 122.061 122.820 -0.015 0.000 1.978 17 A HA -0.210 4.109 4.320 -0.001 0.000 0.220 17 A C 2.078 179.650 177.584 -0.020 0.000 1.170 17 A CA 1.865 53.888 52.037 -0.024 0.000 0.636 17 A CB -0.564 18.427 19.000 -0.015 0.000 0.810 17 A HN 0.659 nan 8.150 nan 0.000 0.448 18 E N -0.089 120.106 120.200 -0.008 0.000 2.478 18 E HA -0.001 4.349 4.350 -0.001 0.000 0.194 18 E C 1.580 178.180 176.600 0.001 0.000 1.045 18 E CA 0.729 57.127 56.400 -0.003 0.000 0.868 18 E CB -0.033 29.668 29.700 0.003 0.000 0.885 18 E HN 0.627 nan 8.360 nan 0.000 0.505 19 V N -0.932 118.984 119.914 0.002 0.000 3.461 19 V HA -0.053 4.067 4.120 -0.001 0.000 0.267 19 V C 1.083 177.178 176.094 0.002 0.000 1.186 19 V CA 0.093 62.401 62.300 0.012 0.000 1.154 19 V CB -0.722 31.119 31.823 0.031 0.000 0.802 19 V HN 0.087 nan 8.190 nan 0.000 0.474 20 Q N 1.698 121.487 119.800 -0.017 0.000 2.339 20 Q HA 0.312 4.651 4.340 -0.001 0.000 0.308 20 Q C 1.139 177.130 176.000 -0.015 0.000 1.097 20 Q CA 1.224 57.008 55.803 -0.032 0.000 1.007 20 Q CB -0.302 28.406 28.738 -0.050 0.000 1.051 20 Q HN 1.052 nan 8.270 nan 0.000 0.381 21 G N 1.710 110.503 108.800 -0.011 0.000 2.134 21 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.209 21 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.209 21 G C 0.200 175.108 174.900 0.014 0.000 0.993 21 G CA 0.382 45.483 45.100 0.001 0.000 0.669 21 G HN 0.858 nan 8.290 nan 0.000 0.519 22 Q N -0.860 118.953 119.800 0.022 0.000 2.081 22 Q HA 0.673 5.012 4.340 -0.001 0.000 0.220 22 Q C 0.604 176.634 176.000 0.051 0.000 0.775 22 Q CA 0.589 56.411 55.803 0.032 0.000 0.983 22 Q CB 0.578 29.333 28.738 0.030 0.000 1.188 22 Q HN 0.754 nan 8.270 nan 0.000 0.458 23 I N 2.745 123.353 120.570 0.063 0.000 2.365 23 I HA 0.386 4.556 4.170 -0.001 0.000 0.291 23 I C -0.821 175.350 176.117 0.090 0.000 1.004 23 I CA -1.051 60.315 61.300 0.110 0.000 1.311 23 I CB 1.170 39.259 38.000 0.148 0.000 1.401 23 I HN 0.191 nan 8.210 nan 0.000 0.491 24 N N 5.631 124.385 118.700 0.091 0.000 2.479 24 N HA 0.507 5.246 4.740 -0.001 0.000 0.285 24 N C -0.376 175.165 175.510 0.052 0.000 1.075 24 N CA -0.299 52.785 53.050 0.056 0.000 0.967 24 N CB 2.305 40.821 38.487 0.048 0.000 1.137 24 N HN 0.467 nan 8.380 nan 0.000 0.472 25 V N -1.221 118.668 119.914 -0.042 0.000 3.001 25 V HA 0.922 5.042 4.120 -0.001 0.000 0.314 25 V C -0.137 175.680 176.094 -0.462 0.000 1.099 25 V CA -0.895 61.307 62.300 -0.164 0.000 0.989 25 V CB 1.739 33.467 31.823 -0.159 0.000 1.040 25 V HN 0.710 nan 8.190 nan 0.000 0.434 26 S N 1.471 116.779 115.700 -0.654 0.000 2.595 26 S HA 0.883 5.353 4.470 -0.001 0.000 0.281 26 S C -1.244 172.764 174.600 -0.985 0.000 1.117 26 S CA -0.647 57.001 58.200 -0.919 0.000 0.873 26 S CB 1.767 64.161 63.200 -1.344 0.000 1.108 26 S HN 0.765 nan 8.310 nan 0.000 0.477 27 F N 0.444 120.163 119.950 -0.386 0.000 2.529 27 F HA 0.538 5.064 4.527 -0.001 0.000 0.320 27 F C 0.245 175.626 175.800 -0.698 0.000 1.118 27 F CA -0.623 57.060 58.000 -0.529 0.000 0.915 27 F CB 1.967 40.680 39.000 -0.478 0.000 1.161 27 F HN 0.747 nan 8.300 nan 0.000 0.445 28 E N 3.565 123.409 120.200 -0.593 0.000 2.156 28 E HA 0.536 4.886 4.350 -0.001 0.000 0.279 28 E C -1.609 174.671 176.600 -0.534 0.000 0.965 28 E CA -0.376 55.810 56.400 -0.357 0.000 0.789 28 E CB 1.015 30.692 29.700 -0.038 0.000 1.098 28 E HN 0.475 nan 8.360 nan 0.000 0.397 29 F N 3.344 123.319 119.950 0.041 0.000 2.598 29 F HA 0.514 5.041 4.527 -0.001 0.000 0.327 29 F C -0.278 175.517 175.800 -0.009 0.000 1.057 29 F CA -1.129 56.835 58.000 -0.060 0.000 0.957 29 F CB 1.113 39.992 39.000 -0.202 0.000 1.278 29 F HN 0.384 nan 8.300 nan 0.000 0.484 30 F N -0.677 119.342 119.950 0.115 0.000 2.561 30 F HA 0.819 5.345 4.527 -0.001 0.000 0.321 30 F C -3.150 172.648 175.800 -0.003 0.000 1.065 30 F CA -3.660 54.355 58.000 0.025 0.000 0.934 30 F CB 0.542 39.549 39.000 0.012 0.000 1.215 30 F HN 0.048 nan 8.300 nan 0.000 0.471 31 P HA 0.220 nan 4.420 nan 0.000 0.266 31 P C -2.548 174.816 177.300 0.107 0.000 1.215 31 P CA -0.551 62.588 63.100 0.065 0.000 0.763 31 P CB 0.231 31.998 31.700 0.112 0.000 0.806 32 P HA 0.122 nan 4.420 nan 0.000 0.269 32 P C 0.661 178.024 177.300 0.104 0.000 1.215 32 P CA 0.067 63.166 63.100 -0.001 0.000 0.780 32 P CB 0.627 32.285 31.700 -0.068 0.000 0.898 33 R N -0.133 120.448 120.500 0.135 0.000 2.437 33 R HA 0.196 4.536 4.340 -0.001 0.000 0.257 33 R C 0.544 176.887 176.300 0.073 0.000 0.927 33 R CA 0.402 56.564 56.100 0.104 0.000 1.078 33 R CB -0.142 30.224 30.300 0.109 0.000 1.161 33 R HN 0.620 nan 8.270 nan 0.000 0.529 34 T N -5.419 109.175 114.554 0.066 0.000 2.864 34 T HA 0.504 4.854 4.350 -0.001 0.000 0.299 34 T C 1.182 175.909 174.700 0.044 0.000 1.166 34 T CA -0.048 62.082 62.100 0.049 0.000 1.007 34 T CB 1.631 70.526 68.868 0.045 0.000 1.219 34 T HN -0.038 nan 8.240 nan 0.000 0.506 35 S N 0.076 115.799 115.700 0.038 0.000 2.368 35 S HA -0.113 4.356 4.470 -0.001 0.000 0.225 35 S C 1.750 176.371 174.600 0.035 0.000 1.030 35 S CA 1.944 60.167 58.200 0.038 0.000 0.999 35 S CB -0.875 62.343 63.200 0.029 0.000 0.844 35 S HN 0.925 nan 8.310 nan 0.000 0.459 36 E N -0.410 119.806 120.200 0.027 0.000 2.077 36 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 36 E C 1.973 178.582 176.600 0.014 0.000 0.989 36 E CA 1.552 57.964 56.400 0.021 0.000 0.800 36 E CB -0.148 29.564 29.700 0.019 0.000 0.746 36 E HN 0.599 nan 8.360 nan 0.000 0.452 37 M N 1.001 120.610 119.600 0.015 0.000 2.254 37 M HA -0.066 4.414 4.480 -0.001 0.000 0.265 37 M C 1.785 178.049 176.300 -0.060 0.000 1.066 37 M CA 1.570 56.860 55.300 -0.016 0.000 1.123 37 M CB -0.063 32.549 32.600 0.019 0.000 1.388 37 M HN 0.051 nan 8.290 nan 0.000 0.425 38 E N 0.220 120.419 120.200 -0.002 0.000 2.038 38 E HA -0.219 4.131 4.350 -0.001 0.000 0.195 38 E C 2.160 178.830 176.600 0.116 0.000 1.000 38 E CA 2.794 59.226 56.400 0.054 0.000 0.803 38 E CB -0.507 29.271 29.700 0.130 0.000 0.750 38 E HN 0.669 nan 8.360 nan 0.000 0.448 39 Q N -0.294 119.561 119.800 0.091 0.000 2.061 39 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 39 Q C 2.479 178.500 176.000 0.036 0.000 0.984 39 Q CA 2.418 58.274 55.803 0.089 0.000 0.846 39 Q CB -1.670 27.094 28.738 0.044 0.000 0.902 39 Q HN 0.457 nan 8.270 nan 0.000 0.421 40 T N 0.929 115.470 114.554 -0.022 0.000 2.720 40 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 40 T C 1.967 176.585 174.700 -0.138 0.000 1.037 40 T CA 1.490 63.552 62.100 -0.063 0.000 1.144 40 T CB -0.420 68.411 68.868 -0.062 0.000 0.864 40 T HN 0.483 nan 8.240 nan 0.000 0.444 41 L N -0.110 120.966 121.223 -0.245 0.000 1.989 41 L HA -0.026 4.314 4.340 -0.001 0.000 0.211 41 L C 2.022 178.574 176.870 -0.530 0.000 1.071 41 L CA 1.742 56.288 54.840 -0.489 0.000 0.749 41 L CB -0.882 40.740 42.059 -0.729 0.000 0.890 41 L HN 0.397 nan 8.230 nan 0.000 0.431 42 W N -0.277 120.898 121.300 -0.207 0.000 2.425 42 W HA -0.095 4.565 4.660 -0.001 0.000 0.277 42 W C 2.362 178.786 176.519 -0.158 0.000 1.231 42 W CA 0.608 57.838 57.345 -0.191 0.000 1.248 42 W CB -0.550 28.828 29.460 -0.137 0.000 1.117 42 W HN 0.240 nan 8.180 nan 0.000 0.568 43 N N -0.004 118.720 118.700 0.040 0.000 2.142 43 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 43 N C 1.730 177.199 175.510 -0.067 0.000 1.023 43 N CA 1.826 54.869 53.050 -0.012 0.000 0.852 43 N CB -0.890 37.581 38.487 -0.026 0.000 0.998 43 N HN -0.048 nan 8.380 nan 0.000 0.424 44 S N 0.827 116.456 115.700 -0.120 0.000 2.383 44 S HA 0.033 4.503 4.470 -0.001 0.000 0.227 44 S C 2.073 176.580 174.600 -0.156 0.000 1.026 44 S CA 0.524 58.648 58.200 -0.126 0.000 0.981 44 S CB -0.148 62.995 63.200 -0.094 0.000 0.818 44 S HN 0.264 nan 8.310 nan 0.000 0.472 45 I N 1.753 122.157 120.570 -0.277 0.000 2.226 45 I HA -0.205 3.964 4.170 -0.001 0.000 0.245 45 I C 1.969 178.049 176.117 -0.061 0.000 1.100 45 I CA 1.154 62.290 61.300 -0.273 0.000 1.374 45 I CB -0.327 37.446 38.000 -0.379 0.000 1.057 45 I HN 0.167 nan 8.210 nan 0.000 0.413 46 D N 0.260 120.651 120.400 -0.015 0.000 2.117 46 D HA -0.184 4.456 4.640 -0.001 0.000 0.198 46 D C 2.181 178.484 176.300 0.006 0.000 0.982 46 D CA 1.030 55.041 54.000 0.018 0.000 0.828 46 D CB -0.230 40.583 40.800 0.023 0.000 0.967 46 D HN 0.290 nan 8.370 nan 0.000 0.464 47 R N 0.508 120.991 120.500 -0.028 0.000 2.075 47 R HA -0.006 4.333 4.340 -0.001 0.000 0.232 47 R C 2.254 178.587 176.300 0.055 0.000 1.126 47 R CA 0.817 56.903 56.100 -0.025 0.000 0.963 47 R CB -0.259 29.972 30.300 -0.116 0.000 0.858 47 R HN 0.137 nan 8.270 nan 0.000 0.435 48 L N 1.056 122.254 121.223 -0.041 0.000 2.240 48 L HA -0.030 4.310 4.340 -0.001 0.000 0.211 48 L C 2.514 179.378 176.870 -0.010 0.000 1.106 48 L CA 1.042 55.782 54.840 -0.168 0.000 0.793 48 L CB -0.285 41.407 42.059 -0.612 0.000 0.927 48 L HN 0.354 nan 8.230 nan 0.000 0.446 49 S N -0.553 115.179 115.700 0.053 0.000 2.419 49 S HA -0.178 4.291 4.470 -0.001 0.000 0.233 49 S C 2.097 176.765 174.600 0.113 0.000 1.016 49 S CA 1.132 59.401 58.200 0.114 0.000 0.974 49 S CB -0.627 62.633 63.200 0.099 0.000 0.786 49 S HN 0.539 nan 8.310 nan 0.000 0.492 50 S N 1.800 117.561 115.700 0.102 0.000 2.507 50 S HA 0.137 4.606 4.470 -0.001 0.000 0.235 50 S C 1.559 176.215 174.600 0.094 0.000 0.988 50 S CA 0.554 58.816 58.200 0.102 0.000 0.944 50 S CB -0.785 62.488 63.200 0.122 0.000 0.762 50 S HN 0.576 nan 8.310 nan 0.000 0.526 51 L N 0.240 121.522 121.223 0.099 0.000 2.558 51 L HA 0.259 4.598 4.340 -0.001 0.000 0.225 51 L C 0.369 177.305 176.870 0.109 0.000 1.128 51 L CA -0.018 54.868 54.840 0.077 0.000 0.868 51 L CB -0.523 41.587 42.059 0.085 0.000 1.006 51 L HN 0.232 nan 8.230 nan 0.000 0.454 52 K N 0.120 120.598 120.400 0.130 0.000 3.419 52 K HA -0.134 4.185 4.320 -0.001 0.000 0.272 52 K C -2.189 174.486 176.600 0.124 0.000 0.973 52 K CA -0.244 56.115 56.287 0.121 0.000 0.749 52 K CB -1.419 31.131 32.500 0.085 0.000 1.403 52 K HN 0.253 nan 8.250 nan 0.000 0.456 53 P HA -0.060 nan 4.420 nan 0.000 0.269 53 P C 0.530 177.874 177.300 0.074 0.000 1.215 53 P CA -0.003 63.140 63.100 0.072 0.000 0.780 53 P CB 0.883 32.655 31.700 0.120 0.000 0.898 54 K N 0.884 121.302 120.400 0.030 0.000 2.097 54 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 54 K C 0.570 177.365 176.600 0.326 0.000 1.049 54 K CA 1.328 57.712 56.287 0.162 0.000 0.933 54 K CB -0.099 32.521 32.500 0.199 0.000 0.717 54 K HN 0.627 nan 8.250 nan 0.000 0.442 55 F N -2.422 117.605 119.950 0.128 0.000 2.713 55 F HA 0.423 4.950 4.527 -0.000 0.000 0.311 55 F C -1.111 174.799 175.800 0.182 0.000 1.141 55 F CA -1.657 56.447 58.000 0.173 0.000 0.939 55 F CB 1.006 40.143 39.000 0.229 0.000 1.325 55 F HN -0.258 nan 8.300 nan 0.000 0.453 56 V N -0.074 120.055 119.914 0.357 0.000 3.001 56 V HA 0.971 5.091 4.120 -0.001 0.000 0.314 56 V C -0.658 175.692 176.094 0.427 0.000 1.099 56 V CA -0.260 62.229 62.300 0.314 0.000 0.989 56 V CB 1.162 33.271 31.823 0.476 0.000 1.040 56 V HN 1.514 nan 8.190 nan 0.000 0.434 57 S N 1.243 117.166 115.700 0.372 0.000 2.595 57 S HA 0.897 5.367 4.470 -0.001 0.000 0.281 57 S C -1.103 173.646 174.600 0.249 0.000 1.117 57 S CA -0.708 57.717 58.200 0.375 0.000 0.873 57 S CB 1.832 65.382 63.200 0.583 0.000 1.108 57 S HN 1.350 nan 8.310 nan 0.000 0.477 58 V N 2.581 122.576 119.914 0.136 0.000 2.483 58 V HA 0.551 4.671 4.120 -0.001 0.000 0.297 58 V C 0.672 176.618 176.094 -0.246 0.000 1.027 58 V CA -0.469 61.837 62.300 0.009 0.000 0.855 58 V CB 1.529 33.400 31.823 0.079 0.000 0.995 58 V HN 1.182 nan 8.190 nan 0.000 0.424 59 T N 1.222 115.573 114.554 -0.338 0.000 2.802 59 T HA 0.632 4.982 4.350 -0.001 0.000 0.305 59 T C -0.228 174.453 174.700 -0.031 0.000 1.053 59 T CA 0.666 62.558 62.100 -0.346 0.000 1.058 59 T CB 0.741 69.542 68.868 -0.111 0.000 0.988 59 T HN 1.200 nan 8.240 nan 0.000 0.539 71 H N 0.956 120.152 119.070 0.210 0.000 2.387 71 H HA 0.076 4.632 4.556 -0.001 0.000 0.299 71 H C 2.580 178.023 175.328 0.192 0.000 1.099 71 H CA 2.919 59.121 56.048 0.257 0.000 1.315 71 H CB -0.795 29.058 29.762 0.151 0.000 1.380 71 H HN 0.396 nan 8.280 nan 0.000 0.513 72 S N -0.385 115.404 115.700 0.149 0.000 2.345 72 S HA -0.086 4.384 4.470 -0.001 0.000 0.220 72 S C 2.296 177.012 174.600 0.193 0.000 1.031 72 S CA 1.231 59.516 58.200 0.143 0.000 0.996 72 S CB -0.455 62.817 63.200 0.121 0.000 0.882 72 S HN 0.557 nan 8.310 nan 0.000 0.445 73 I N 2.426 123.116 120.570 0.201 0.000 2.151 73 I HA -0.172 3.998 4.170 -0.001 0.000 0.243 73 I C 2.320 178.570 176.117 0.222 0.000 1.080 73 I CA 1.237 62.673 61.300 0.227 0.000 1.339 73 I CB -1.366 36.673 38.000 0.066 0.000 1.039 73 I HN 0.357 nan 8.210 nan 0.000 0.409 74 I N 1.397 122.078 120.570 0.185 0.000 2.163 74 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 74 I C 2.988 179.224 176.117 0.199 0.000 1.085 74 I CA 2.192 63.604 61.300 0.186 0.000 1.347 74 I CB -1.469 36.648 38.000 0.194 0.000 1.044 74 I HN 0.276 nan 8.210 nan 0.000 0.408 75 K N 0.983 121.499 120.400 0.194 0.000 2.025 75 K HA -0.068 4.252 4.320 -0.001 0.000 0.207 75 K C 2.323 179.013 176.600 0.150 0.000 1.049 75 K CA 1.423 57.805 56.287 0.159 0.000 0.933 75 K CB -1.758 30.818 32.500 0.128 0.000 0.714 75 K HN 0.496 nan 8.250 nan 0.000 0.438 76 G N 0.997 109.909 108.800 0.187 0.000 2.440 76 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 76 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 76 G C 1.808 176.852 174.900 0.241 0.000 1.154 76 G CA 1.150 46.342 45.100 0.153 0.000 0.767 76 G HN 0.517 nan 8.290 nan 0.000 0.552 77 I N 1.345 122.142 120.570 0.379 0.000 2.226 77 I HA -0.097 4.073 4.170 -0.001 0.000 0.245 77 I C 3.408 179.643 176.117 0.197 0.000 1.100 77 I CA 1.669 63.155 61.300 0.311 0.000 1.374 77 I CB -0.253 37.869 38.000 0.203 0.000 1.057 77 I HN 0.313 nan 8.210 nan 0.000 0.413 78 K N 0.267 120.769 120.400 0.170 0.000 2.057 78 K HA -0.204 4.115 4.320 -0.001 0.000 0.207 78 K C 1.648 178.311 176.600 0.105 0.000 1.049 78 K CA 2.069 58.438 56.287 0.138 0.000 0.931 78 K CB -0.944 31.637 32.500 0.135 0.000 0.714 78 K HN 0.330 nan 8.250 nan 0.000 0.440 79 D N -0.592 119.860 120.400 0.086 0.000 2.194 79 D HA -0.050 4.590 4.640 -0.001 0.000 0.204 79 D C 1.966 178.286 176.300 0.035 0.000 0.964 79 D CA 0.837 54.866 54.000 0.049 0.000 0.846 79 D CB -0.077 40.737 40.800 0.024 0.000 0.962 79 D HN 0.483 nan 8.370 nan 0.000 0.490 80 R N 0.191 120.716 120.500 0.041 0.000 2.153 80 R HA -0.055 4.284 4.340 -0.001 0.000 0.218 80 R C 1.392 177.725 176.300 0.055 0.000 1.072 80 R CA 1.635 57.749 56.100 0.022 0.000 0.990 80 R CB 0.238 30.546 30.300 0.012 0.000 0.889 80 R HN 0.309 nan 8.270 nan 0.000 0.452 81 T N -6.199 108.406 114.554 0.086 0.000 2.992 81 T HA 0.205 4.554 4.350 -0.001 0.000 0.255 81 T C 1.062 175.818 174.700 0.093 0.000 0.938 81 T CA 0.467 62.622 62.100 0.092 0.000 0.895 81 T CB 0.863 69.801 68.868 0.116 0.000 1.221 81 T HN 0.235 nan 8.240 nan 0.000 0.512 82 G N 1.955 110.813 108.800 0.096 0.000 2.160 82 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.251 82 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.251 82 G C -0.110 174.859 174.900 0.115 0.000 1.008 82 G CA 0.427 45.584 45.100 0.095 0.000 0.724 82 G HN 0.699 nan 8.290 nan 0.000 0.514 83 L N 0.092 121.398 121.223 0.138 0.000 2.375 83 L HA 0.414 4.754 4.340 -0.001 0.000 0.271 83 L C 1.088 178.069 176.870 0.185 0.000 1.107 83 L CA -0.721 54.219 54.840 0.167 0.000 0.806 83 L CB 1.106 43.281 42.059 0.193 0.000 1.146 83 L HN 0.342 nan 8.230 nan 0.000 0.447 84 E N 2.197 122.522 120.200 0.208 0.000 2.406 84 E HA 0.226 4.576 4.350 -0.001 0.000 0.258 84 E C -0.808 175.956 176.600 0.273 0.000 1.043 84 E CA -0.373 56.167 56.400 0.232 0.000 0.929 84 E CB 0.678 30.537 29.700 0.264 0.000 0.969 84 E HN 0.599 nan 8.360 nan 0.000 0.462 85 A N 4.165 127.116 122.820 0.218 0.000 2.285 85 A HA 0.610 4.930 4.320 -0.001 0.000 0.310 85 A C -0.499 177.155 177.584 0.117 0.000 1.266 85 A CA -0.342 51.821 52.037 0.209 0.000 0.832 85 A CB 1.336 20.452 19.000 0.194 0.000 1.163 85 A HN 0.662 nan 8.150 nan 0.000 0.499 86 A N 4.923 127.776 122.820 0.055 0.000 2.252 86 A HA 0.733 5.052 4.320 -0.001 0.000 0.309 86 A C -2.749 174.801 177.584 -0.057 0.000 1.285 86 A CA -1.625 50.301 52.037 -0.185 0.000 0.900 86 A CB 0.012 18.521 19.000 -0.819 0.000 1.157 86 A HN 0.519 nan 8.150 nan 0.000 0.536 87 P HA 0.168 nan 4.420 nan 0.000 0.275 87 P C -0.459 176.844 177.300 0.004 0.000 1.227 87 P CA 0.057 63.107 63.100 -0.083 0.000 0.781 87 P CB 0.354 31.816 31.700 -0.398 0.000 0.906 88 H N 1.316 120.345 119.070 -0.068 0.000 2.582 88 H HA 0.347 4.903 4.556 -0.001 0.000 0.345 88 H C -0.441 174.863 175.328 -0.041 0.000 1.104 88 H CA -0.470 55.555 56.048 -0.038 0.000 1.390 88 H CB 0.919 30.704 29.762 0.040 0.000 1.461 88 H HN 0.263 nan 8.280 nan 0.000 0.551 89 L N 2.991 124.238 121.223 0.040 0.000 2.438 89 L HA 0.242 4.582 4.340 -0.001 0.000 0.270 89 L C -0.175 176.712 176.870 0.028 0.000 0.972 89 L CA -0.426 54.430 54.840 0.028 0.000 0.831 89 L CB 1.859 43.897 42.059 -0.036 0.000 1.273 89 L HN 0.770 nan 8.230 nan 0.000 0.405 90 T N 0.145 114.728 114.554 0.049 0.000 2.950 90 T HA 0.494 4.843 4.350 -0.001 0.000 0.288 90 T C 0.706 175.419 174.700 0.021 0.000 1.035 90 T CA -0.119 62.003 62.100 0.037 0.000 1.028 90 T CB 1.334 70.232 68.868 0.051 0.000 1.109 90 T HN 0.850 nan 8.240 nan 0.000 0.514 91 C N -0.534 118.770 119.300 0.005 0.000 3.125 91 C HA 0.665 5.124 4.460 -0.001 0.000 0.284 91 C C 2.193 177.170 174.990 -0.022 0.000 1.386 91 C CA -0.107 58.907 59.018 -0.007 0.000 1.763 91 C CB -1.780 25.951 27.740 -0.015 0.000 2.377 91 C HN 0.913 nan 8.230 nan 0.000 0.620 92 I N 0.329 120.890 120.570 -0.016 0.000 3.646 92 I HA 0.404 4.573 4.170 -0.001 0.000 0.301 92 I C 1.464 177.576 176.117 -0.009 0.000 1.276 92 I CA 1.713 62.999 61.300 -0.024 0.000 1.254 92 I CB -1.583 36.407 38.000 -0.016 0.000 1.020 92 I HN 0.660 nan 8.210 nan 0.000 0.473 93 D N -0.410 119.990 120.400 0.001 0.000 3.084 93 D HA 0.702 5.341 4.640 -0.001 0.000 0.294 93 D C 1.343 177.648 176.300 0.007 0.000 1.165 93 D CA 0.851 54.856 54.000 0.009 0.000 1.008 93 D CB -0.065 40.749 40.800 0.023 0.000 1.266 93 D HN 1.023 nan 8.370 nan 0.000 0.449 94 A N -0.897 121.929 122.820 0.009 0.000 2.284 94 A HA 0.816 5.136 4.320 -0.001 0.000 0.317 94 A C 0.770 178.355 177.584 0.003 0.000 1.120 94 A CA 0.601 52.643 52.037 0.009 0.000 0.900 94 A CB 0.567 19.578 19.000 0.017 0.000 1.319 94 A HN 0.909 nan 8.150 nan 0.000 0.494 95 T N -0.665 113.892 114.554 0.005 0.000 2.918 95 T HA 0.565 4.915 4.350 -0.001 0.000 0.283 95 T C -1.596 173.108 174.700 0.006 0.000 1.001 95 T CA -1.821 60.280 62.100 0.002 0.000 1.041 95 T CB 0.048 68.917 68.868 0.003 0.000 1.028 95 T HN 0.235 nan 8.240 nan 0.000 0.511 96 P HA -0.016 nan 4.420 nan 0.000 0.218 96 P C 1.319 178.629 177.300 0.015 0.000 1.146 96 P CA 1.726 64.832 63.100 0.010 0.000 0.820 96 P CB -0.035 31.671 31.700 0.009 0.000 0.778 97 D N -0.863 119.546 120.400 0.014 0.000 2.162 97 D HA -0.072 4.567 4.640 -0.001 0.000 0.205 97 D C 2.113 178.424 176.300 0.018 0.000 0.964 97 D CA 1.432 55.441 54.000 0.016 0.000 0.847 97 D CB -1.316 39.492 40.800 0.013 0.000 0.988 97 D HN 0.276 nan 8.370 nan 0.000 0.480 98 E N 0.262 120.471 120.200 0.015 0.000 2.110 98 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 98 E C 2.184 178.797 176.600 0.023 0.000 0.988 98 E CA 1.081 57.490 56.400 0.016 0.000 0.804 98 E CB -0.827 28.881 29.700 0.014 0.000 0.745 98 E HN 0.636 nan 8.360 nan 0.000 0.458 99 L N -0.491 120.746 121.223 0.025 0.000 2.017 99 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 99 L C 3.388 180.283 176.870 0.041 0.000 1.073 99 L CA 2.116 56.975 54.840 0.032 0.000 0.745 99 L CB -0.706 41.366 42.059 0.022 0.000 0.894 99 L HN 0.503 nan 8.230 nan 0.000 0.432 100 R N -0.001 120.523 120.500 0.040 0.000 2.105 100 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 100 R C 2.178 178.512 176.300 0.057 0.000 1.135 100 R CA 2.259 58.391 56.100 0.054 0.000 0.967 100 R CB -2.272 28.056 30.300 0.046 0.000 0.861 100 R HN 0.584 nan 8.270 nan 0.000 0.442 101 T N -0.206 114.371 114.554 0.038 0.000 2.857 101 T HA 0.291 4.641 4.350 -0.001 0.000 0.266 101 T C 2.444 177.153 174.700 0.015 0.000 1.048 101 T CA 2.659 64.775 62.100 0.026 0.000 1.139 101 T CB -0.461 68.415 68.868 0.013 0.000 0.874 101 T HN 0.719 nan 8.240 nan 0.000 0.455 102 I N 1.046 121.627 120.570 0.019 0.000 2.406 102 I HA 0.571 4.740 4.170 -0.001 0.000 0.249 102 I C 3.019 179.169 176.117 0.055 0.000 1.122 102 I CA 1.758 63.055 61.300 -0.005 0.000 1.431 102 I CB -1.550 36.473 38.000 0.039 0.000 1.087 102 I HN 0.584 nan 8.210 nan 0.000 0.424 103 A N 0.623 123.518 122.820 0.125 0.000 1.872 103 A HA 0.007 4.327 4.320 -0.001 0.000 0.214 103 A C 2.669 180.422 177.584 0.280 0.000 1.187 103 A CA 2.354 54.508 52.037 0.195 0.000 0.614 103 A CB -1.001 18.040 19.000 0.069 0.000 0.826 103 A HN 0.920 nan 8.150 nan 0.000 0.442 104 R N -0.707 119.909 120.500 0.193 0.000 2.159 104 R HA -0.069 4.271 4.340 -0.001 0.000 0.237 104 R C 1.929 178.308 176.300 0.132 0.000 1.131 104 R CA 2.444 58.650 56.100 0.176 0.000 0.982 104 R CB -2.267 28.096 30.300 0.105 0.000 0.868 104 R HN 0.821 nan 8.270 nan 0.000 0.453 105 D N -0.979 119.457 120.400 0.061 0.000 2.123 105 D HA -0.113 4.526 4.640 -0.001 0.000 0.200 105 D C 1.948 178.252 176.300 0.006 0.000 0.976 105 D CA 1.201 55.184 54.000 -0.029 0.000 0.831 105 D CB -0.400 40.303 40.800 -0.162 0.000 0.974 105 D HN 0.657 nan 8.370 nan 0.000 0.469 106 Y N -0.948 119.431 120.300 0.131 0.000 2.114 106 Y HA 0.028 4.578 4.550 -0.001 0.000 0.284 106 Y C 3.193 179.215 175.900 0.203 0.000 1.143 106 Y CA 1.972 60.167 58.100 0.159 0.000 1.135 106 Y CB -1.210 37.344 38.460 0.156 0.000 0.980 106 Y HN 0.536 nan 8.280 nan 0.000 0.499 107 W N 0.032 121.605 121.300 0.456 0.000 2.387 107 W HA -0.124 4.536 4.660 -0.001 0.000 0.272 107 W C 2.166 178.761 176.519 0.127 0.000 1.224 107 W CA 1.402 58.901 57.345 0.257 0.000 1.210 107 W CB -1.933 27.600 29.460 0.121 0.000 1.125 107 W HN 0.306 nan 8.180 nan 0.000 0.572 108 N N 0.561 119.339 118.700 0.129 0.000 2.336 108 N HA 0.089 4.828 4.740 -0.001 0.000 0.189 108 N C 1.139 176.693 175.510 0.073 0.000 1.113 108 N CA 1.201 54.295 53.050 0.074 0.000 0.858 108 N CB -0.587 37.932 38.487 0.054 0.000 0.970 108 N HN 0.527 nan 8.380 nan 0.000 0.471 109 N N -1.366 117.399 118.700 0.108 0.000 2.193 109 N HA 0.263 5.003 4.740 -0.001 0.000 0.210 109 N C 1.207 176.785 175.510 0.113 0.000 1.215 109 N CA 0.950 54.062 53.050 0.103 0.000 0.901 109 N CB 1.330 39.886 38.487 0.116 0.000 1.060 109 N HN 0.493 nan 8.380 nan 0.000 0.508 110 G N -0.028 108.848 108.800 0.127 0.000 2.227 110 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.168 110 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.168 110 G C -0.534 174.454 174.900 0.148 0.000 1.006 110 G CA -0.526 44.642 45.100 0.114 0.000 0.684 110 G HN 0.072 nan 8.290 nan 0.000 0.489 111 I N 1.827 122.525 120.570 0.212 0.000 2.347 111 I HA 0.495 4.665 4.170 -0.001 0.000 0.294 111 I C 1.510 177.804 176.117 0.296 0.000 1.090 111 I CA 0.756 62.202 61.300 0.244 0.000 1.314 111 I CB 0.144 38.323 38.000 0.297 0.000 1.423 111 I HN 0.363 nan 8.210 nan 0.000 0.503 112 R N 4.728 125.369 120.500 0.235 0.000 2.365 112 R HA 0.122 4.461 4.340 -0.001 0.000 0.223 112 R C 0.518 177.029 176.300 0.352 0.000 0.899 112 R CA 0.224 56.459 56.100 0.224 0.000 1.059 112 R CB -0.361 29.986 30.300 0.078 0.000 1.086 112 R HN 0.787 nan 8.270 nan 0.000 0.522 113 H N -0.734 118.420 119.070 0.141 0.000 2.609 113 H HA 0.714 5.270 4.556 -0.001 0.000 0.344 113 H C -1.441 173.839 175.328 -0.080 0.000 1.040 113 H CA -0.814 55.238 56.048 0.006 0.000 1.216 113 H CB 1.327 31.020 29.762 -0.116 0.000 1.529 113 H HN 0.166 nan 8.280 nan 0.000 0.519 114 I N 5.373 126.008 120.570 0.107 0.000 2.582 114 I HA 0.143 4.313 4.170 -0.001 0.000 0.292 114 I C -0.586 175.430 176.117 -0.169 0.000 1.066 114 I CA -1.111 60.073 61.300 -0.193 0.000 1.053 114 I CB 2.405 40.192 38.000 -0.355 0.000 1.241 114 I HN 0.343 nan 8.210 nan 0.000 0.421 115 V N 5.381 125.126 119.914 -0.283 0.000 2.372 115 V HA 0.381 4.501 4.120 -0.001 0.000 0.261 115 V C 0.625 176.583 176.094 -0.228 0.000 1.055 115 V CA -0.444 61.667 62.300 -0.316 0.000 0.930 115 V CB 0.804 32.222 31.823 -0.675 0.000 1.031 115 V HN 0.785 nan 8.190 nan 0.000 0.479 116 A N 7.465 130.196 122.820 -0.149 0.000 2.269 116 A HA 0.803 5.123 4.320 -0.001 0.000 0.302 116 A C -0.515 177.037 177.584 -0.055 0.000 1.266 116 A CA -0.235 51.745 52.037 -0.094 0.000 0.894 116 A CB 0.085 19.039 19.000 -0.076 0.000 1.147 116 A HN 0.792 nan 8.150 nan 0.000 0.537 117 L N 1.816 123.025 121.223 -0.024 0.000 2.333 117 L HA 0.557 4.896 4.340 -0.001 0.000 0.263 117 L C 1.553 178.441 176.870 0.029 0.000 1.014 117 L CA -0.985 53.867 54.840 0.020 0.000 0.820 117 L CB 1.456 43.544 42.059 0.048 0.000 1.352 117 L HN 0.788 nan 8.230 nan 0.000 0.421 118 R N 1.392 121.917 120.500 0.042 0.000 2.090 118 R HA 0.148 4.487 4.340 -0.001 0.000 0.228 118 R C 0.204 176.514 176.300 0.017 0.000 1.110 118 R CA 1.102 57.211 56.100 0.015 0.000 0.973 118 R CB 0.129 30.432 30.300 0.005 0.000 0.869 118 R HN 0.958 nan 8.270 nan 0.000 0.440 119 G N -0.671 108.160 108.800 0.051 0.000 2.906 119 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.686 119 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.686 119 G C -0.398 174.538 174.900 0.060 0.000 1.170 119 G CA -0.106 45.029 45.100 0.058 0.000 0.775 119 G HN 0.544 nan 8.290 nan 0.000 0.630 130 M N 0.288 119.797 119.600 -0.152 0.000 2.342 130 M HA 0.850 5.330 4.480 -0.001 0.000 0.332 130 M C -0.272 175.903 176.300 -0.207 0.000 1.166 130 M CA -0.748 54.495 55.300 -0.095 0.000 1.086 130 M CB 1.126 33.713 32.600 -0.021 0.000 1.541 130 M HN 0.383 nan 8.290 nan 0.000 0.462 131 Y N 0.028 120.317 120.300 -0.017 0.000 2.545 131 Y HA 0.571 5.120 4.550 -0.001 0.000 0.324 131 Y C 1.475 177.362 175.900 -0.022 0.000 1.220 131 Y CA -0.123 57.961 58.100 -0.026 0.000 1.290 131 Y CB 1.246 39.685 38.460 -0.035 0.000 1.355 131 Y HN 0.902 nan 8.280 nan 0.000 0.516 132 A N 0.077 122.990 122.820 0.156 0.000 1.940 132 A HA -0.230 4.089 4.320 -0.001 0.000 0.219 132 A C 2.249 179.870 177.584 0.062 0.000 1.176 132 A CA 2.347 54.429 52.037 0.076 0.000 0.631 132 A CB -1.414 17.623 19.000 0.062 0.000 0.814 132 A HN 0.802 nan 8.150 nan 0.000 0.446 133 S N 0.315 116.060 115.700 0.076 0.000 2.387 133 S HA -0.235 4.234 4.470 -0.001 0.000 0.230 133 S C 1.402 176.030 174.600 0.045 0.000 1.035 133 S CA 1.590 59.816 58.200 0.043 0.000 1.014 133 S CB -0.609 62.603 63.200 0.021 0.000 0.836 133 S HN 0.588 nan 8.310 nan 0.000 0.466 134 D N 1.169 121.612 120.400 0.071 0.000 2.178 134 D HA 0.001 4.641 4.640 -0.001 0.000 0.202 134 D C 1.873 178.193 176.300 0.033 0.000 0.974 134 D CA 0.871 54.904 54.000 0.055 0.000 0.841 134 D CB -0.314 40.528 40.800 0.070 0.000 0.953 134 D HN 0.399 nan 8.370 nan 0.000 0.478 135 L N 0.766 122.005 121.223 0.027 0.000 2.109 135 L HA -0.091 4.249 4.340 -0.001 0.000 0.207 135 L C 2.224 179.091 176.870 -0.004 0.000 1.086 135 L CA 1.030 55.873 54.840 0.005 0.000 0.760 135 L CB -0.301 41.755 42.059 -0.005 0.000 0.910 135 L HN -0.189 nan 8.230 nan 0.000 0.437 136 V N -0.609 119.306 119.914 0.001 0.000 2.255 136 V HA -0.334 3.786 4.120 -0.001 0.000 0.247 136 V C 2.472 178.577 176.094 0.018 0.000 1.051 136 V CA 2.383 64.683 62.300 0.001 0.000 1.018 136 V CB -1.286 30.538 31.823 0.003 0.000 0.641 136 V HN 0.519 nan 8.190 nan 0.000 0.445 137 T N 0.282 114.849 114.554 0.022 0.000 2.759 137 T HA -0.199 4.151 4.350 -0.001 0.000 0.269 137 T C 1.877 176.599 174.700 0.037 0.000 1.042 137 T CA 1.970 64.087 62.100 0.028 0.000 1.140 137 T CB -0.317 68.566 68.868 0.025 0.000 0.864 137 T HN 0.419 nan 8.240 nan 0.000 0.455 138 L N 1.039 122.282 121.223 0.033 0.000 2.027 138 L HA -0.042 4.298 4.340 -0.001 0.000 0.206 138 L C 2.926 179.831 176.870 0.059 0.000 1.074 138 L CA 1.558 56.422 54.840 0.039 0.000 0.745 138 L CB -0.690 41.385 42.059 0.026 0.000 0.898 138 L HN 0.287 nan 8.230 nan 0.000 0.433 139 L N -0.271 120.978 121.223 0.042 0.000 2.046 139 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 139 L C 2.952 179.955 176.870 0.222 0.000 1.077 139 L CA 2.928 57.809 54.840 0.069 0.000 0.747 139 L CB -2.443 39.562 42.059 -0.089 0.000 0.896 139 L HN 0.511 nan 8.230 nan 0.000 0.432 140 K N 0.154 120.641 120.400 0.146 0.000 2.148 140 K HA -0.003 4.317 4.320 -0.001 0.000 0.204 140 K C 2.247 178.911 176.600 0.107 0.000 1.050 140 K CA 2.145 58.514 56.287 0.136 0.000 0.942 140 K CB -1.518 31.028 32.500 0.076 0.000 0.724 140 K HN 0.993 nan 8.250 nan 0.000 0.446 141 E N 0.328 120.582 120.200 0.090 0.000 2.347 141 E HA 0.088 4.438 4.350 -0.001 0.000 0.196 141 E C 2.135 178.786 176.600 0.084 0.000 1.008 141 E CA 1.250 57.692 56.400 0.069 0.000 0.852 141 E CB -0.577 29.155 29.700 0.054 0.000 0.783 141 E HN 0.398 nan 8.360 nan 0.000 0.505 142 V N -0.660 119.336 119.914 0.137 0.000 2.426 142 V HA 0.547 4.667 4.120 -0.001 0.000 0.242 142 V C 1.197 177.367 176.094 0.127 0.000 1.036 142 V CA 1.234 63.631 62.300 0.161 0.000 1.044 142 V CB 0.429 32.404 31.823 0.254 0.000 0.688 142 V HN 0.784 nan 8.190 nan 0.000 0.462 143 A N -0.619 122.285 122.820 0.140 0.000 2.557 143 A HA 0.560 4.880 4.320 -0.001 0.000 0.292 143 A C -1.397 176.126 177.584 -0.101 0.000 1.139 143 A CA -0.179 51.790 52.037 -0.113 0.000 0.665 143 A CB 0.904 19.605 19.000 -0.497 0.000 1.285 143 A HN 0.087 nan 8.150 nan 0.000 0.433 144 D N 0.459 120.733 120.400 -0.212 0.000 3.057 144 D HA 0.438 5.077 4.640 -0.001 0.000 0.246 144 D C -0.592 175.636 176.300 -0.119 0.000 1.238 144 D CA 0.002 53.938 54.000 -0.107 0.000 0.949 144 D CB -0.993 39.753 40.800 -0.089 0.000 1.086 144 D HN 0.277 nan 8.370 nan 0.000 0.487 145 F N 0.567 120.514 119.950 -0.006 0.000 2.539 145 F HA 0.082 4.609 4.527 -0.001 0.000 0.340 145 F C 1.493 177.263 175.800 -0.050 0.000 1.185 145 F CA -0.018 57.975 58.000 -0.011 0.000 1.333 145 F CB 0.491 39.494 39.000 0.004 0.000 1.152 145 F HN 0.019 nan 8.300 nan 0.000 0.602 146 D N 2.273 122.750 120.400 0.127 0.000 2.348 146 D HA 0.311 4.950 4.640 -0.001 0.000 0.253 146 D C -0.489 175.798 176.300 -0.022 0.000 1.161 146 D CA 0.248 54.201 54.000 -0.079 0.000 0.876 146 D CB 0.991 41.585 40.800 -0.343 0.000 1.160 146 D HN 0.130 nan 8.370 nan 0.000 0.459 147 I N 1.601 122.133 120.570 -0.064 0.000 2.418 147 I HA 0.119 4.289 4.170 -0.001 0.000 0.287 147 I C 0.025 176.104 176.117 -0.064 0.000 1.008 147 I CA -0.273 61.012 61.300 -0.025 0.000 1.104 147 I CB 1.789 39.782 38.000 -0.012 0.000 1.264 147 I HN 0.023 nan 8.210 nan 0.000 0.438 148 S N 5.172 120.858 115.700 -0.023 0.000 2.489 148 S HA 0.794 5.263 4.470 -0.001 0.000 0.291 148 S C -0.200 174.351 174.600 -0.081 0.000 1.151 148 S CA -0.683 57.487 58.200 -0.051 0.000 1.082 148 S CB 1.579 64.777 63.200 -0.004 0.000 1.019 148 S HN 0.457 nan 8.310 nan 0.000 0.492 149 V N 0.086 119.957 119.914 -0.071 0.000 3.113 149 V HA 1.013 5.132 4.120 -0.001 0.000 0.316 149 V C -0.116 175.936 176.094 -0.072 0.000 1.125 149 V CA -1.437 60.826 62.300 -0.060 0.000 1.026 149 V CB 1.271 33.078 31.823 -0.026 0.000 1.080 149 V HN 0.886 nan 8.190 nan 0.000 0.444 150 A N 1.034 123.816 122.820 -0.064 0.000 2.331 150 A HA 0.936 5.255 4.320 -0.001 0.000 0.283 150 A C 0.206 177.645 177.584 -0.242 0.000 1.142 150 A CA 0.064 51.999 52.037 -0.170 0.000 0.812 150 A CB 0.538 19.457 19.000 -0.134 0.000 1.074 150 A HN 2.211 nan 8.150 nan 0.000 0.497 151 A N 1.286 123.874 122.820 -0.387 0.000 2.380 151 A HA 0.773 5.093 4.320 -0.001 0.000 0.315 151 A C -1.510 175.663 177.584 -0.684 0.000 1.101 151 A CA -0.460 51.411 52.037 -0.276 0.000 0.771 151 A CB 0.894 19.941 19.000 0.078 0.000 1.287 151 A HN 0.832 nan 8.150 nan 0.000 0.436 152 Y N 1.241 121.396 120.300 -0.242 0.000 2.594 152 Y HA 0.352 4.902 4.550 -0.001 0.000 0.338 152 Y C -2.081 173.331 175.900 -0.814 0.000 1.019 152 Y CA -1.818 56.068 58.100 -0.357 0.000 1.306 152 Y CB 1.599 39.969 38.460 -0.150 0.000 1.094 152 Y HN 0.517 nan 8.280 nan 0.000 0.534 153 P HA -0.159 nan 4.420 nan 0.000 0.218 153 P C 0.292 177.307 177.300 -0.474 0.000 1.148 153 P CA 1.609 64.065 63.100 -1.074 0.000 0.822 153 P CB 0.403 31.781 31.700 -0.536 0.000 0.784 154 E N -1.153 118.895 120.200 -0.252 0.000 2.499 154 E HA 0.260 4.610 4.350 -0.001 0.000 0.199 154 E C -0.754 175.796 176.600 -0.084 0.000 1.016 154 E CA -0.302 56.029 56.400 -0.115 0.000 0.933 154 E CB 0.439 30.101 29.700 -0.064 0.000 1.050 154 E HN -0.200 nan 8.360 nan 0.000 0.462 155 V N 1.947 121.810 119.914 -0.086 0.000 3.401 155 V HA -0.235 3.885 4.120 -0.001 0.000 0.488 155 V C 0.075 176.114 176.094 -0.091 0.000 0.682 155 V CA 0.150 62.426 62.300 -0.040 0.000 2.033 155 V CB -0.942 30.863 31.823 -0.031 0.000 2.477 155 V HN 0.620 nan 8.190 nan 0.000 0.503 156 H N 8.489 127.380 119.070 -0.299 0.000 3.001 156 H HA 0.063 4.619 4.556 -0.001 0.000 0.334 156 H C -1.165 173.985 175.328 -0.296 0.000 1.034 156 H CA -0.244 55.454 56.048 -0.583 0.000 1.420 156 H CB 1.702 30.955 29.762 -0.849 0.000 1.405 156 H HN 0.482 nan 8.280 nan 0.000 0.593 157 P HA -0.165 nan 4.420 nan 0.000 0.217 157 P C 0.740 177.932 177.300 -0.180 0.000 1.148 157 P CA 1.417 64.291 63.100 -0.376 0.000 0.828 157 P CB 0.271 31.719 31.700 -0.420 0.000 0.783 158 E N -0.364 119.807 120.200 -0.049 0.000 2.299 158 E HA 0.128 4.478 4.350 -0.001 0.000 0.193 158 E C 0.955 177.610 176.600 0.091 0.000 0.998 158 E CA -0.184 56.278 56.400 0.103 0.000 0.851 158 E CB -0.174 29.663 29.700 0.228 0.000 0.795 158 E HN 0.169 nan 8.360 nan 0.000 0.492 159 A N 1.332 124.218 122.820 0.109 0.000 2.540 159 A HA 0.209 4.529 4.320 -0.001 0.000 0.239 159 A C 1.457 179.045 177.584 0.007 0.000 1.061 159 A CA 0.806 52.862 52.037 0.032 0.000 0.758 159 A CB 0.280 19.290 19.000 0.016 0.000 0.991 159 A HN 0.252 nan 8.150 nan 0.000 0.502 160 K N 1.122 121.520 120.400 -0.004 0.000 2.211 160 K HA 0.187 4.507 4.320 -0.001 0.000 0.203 160 K C 0.933 177.530 176.600 -0.006 0.000 1.050 160 K CA 1.908 58.191 56.287 -0.006 0.000 0.945 160 K CB -0.705 31.788 32.500 -0.011 0.000 0.732 160 K HN 2.064 nan 8.250 nan 0.000 0.451 161 S N -4.491 111.207 115.700 -0.005 0.000 2.611 161 S HA 0.625 5.095 4.470 -0.001 0.000 0.268 161 S C 1.079 175.685 174.600 0.010 0.000 1.156 161 S CA -0.082 58.118 58.200 0.000 0.000 0.817 161 S CB 1.207 64.406 63.200 -0.001 0.000 1.122 161 S HN 0.698 nan 8.310 nan 0.000 0.466 162 A N 0.743 123.574 122.820 0.018 0.000 1.902 162 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 162 A C 2.119 179.734 177.584 0.052 0.000 1.181 162 A CA 2.340 54.401 52.037 0.041 0.000 0.623 162 A CB -1.268 17.760 19.000 0.046 0.000 0.818 162 A HN 0.885 nan 8.150 nan 0.000 0.443 163 Q N -0.255 119.562 119.800 0.029 0.000 2.119 163 Q HA 0.013 4.352 4.340 -0.001 0.000 0.201 163 Q C 2.040 178.047 176.000 0.011 0.000 0.972 163 Q CA 2.016 57.831 55.803 0.019 0.000 0.847 163 Q CB -0.584 28.156 28.738 0.004 0.000 0.903 163 Q HN 0.555 nan 8.270 nan 0.000 0.433 164 A N 0.159 122.980 122.820 0.001 0.000 1.902 164 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 164 A C 1.947 179.524 177.584 -0.012 0.000 1.181 164 A CA 1.841 53.868 52.037 -0.016 0.000 0.623 164 A CB -0.901 18.082 19.000 -0.028 0.000 0.818 164 A HN 0.515 nan 8.150 nan 0.000 0.443 165 D N -0.726 119.682 120.400 0.014 0.000 2.144 165 D HA -0.120 4.520 4.640 -0.001 0.000 0.200 165 D C 1.768 178.121 176.300 0.088 0.000 0.978 165 D CA 1.081 55.104 54.000 0.038 0.000 0.833 165 D CB -0.179 40.656 40.800 0.058 0.000 0.961 165 D HN 0.255 nan 8.370 nan 0.000 0.470 166 L N 0.202 121.488 121.223 0.105 0.000 2.017 166 L HA -0.068 4.272 4.340 -0.001 0.000 0.208 166 L C 2.149 179.040 176.870 0.036 0.000 1.073 166 L CA 1.484 56.391 54.840 0.111 0.000 0.745 166 L CB -0.508 41.597 42.059 0.077 0.000 0.894 166 L HN 0.131 nan 8.230 nan 0.000 0.432 167 L N -0.377 120.850 121.223 0.007 0.000 2.131 167 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 167 L C 2.320 179.176 176.870 -0.023 0.000 1.092 167 L CA 1.491 56.320 54.840 -0.018 0.000 0.759 167 L CB -0.818 41.224 42.059 -0.028 0.000 0.903 167 L HN 0.467 nan 8.230 nan 0.000 0.435 168 N N 0.657 119.344 118.700 -0.022 0.000 2.084 168 N HA -0.230 4.509 4.740 -0.001 0.000 0.190 168 N C 1.798 177.308 175.510 -0.001 0.000 1.030 168 N CA 1.114 54.143 53.050 -0.036 0.000 0.849 168 N CB -0.148 38.303 38.487 -0.060 0.000 1.012 168 N HN 0.132 nan 8.380 nan 0.000 0.423 169 L N 1.111 122.359 121.223 0.041 0.000 2.012 169 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 169 L C 2.440 179.316 176.870 0.010 0.000 1.073 169 L CA 2.677 57.549 54.840 0.053 0.000 0.748 169 L CB -1.365 40.758 42.059 0.108 0.000 0.891 169 L HN 0.320 nan 8.230 nan 0.000 0.431 170 K N -0.152 120.244 120.400 -0.008 0.000 2.063 170 K HA -0.193 4.127 4.320 -0.001 0.000 0.208 170 K C 2.224 178.810 176.600 -0.024 0.000 1.048 170 K CA 1.949 58.220 56.287 -0.027 0.000 0.928 170 K CB -0.984 31.495 32.500 -0.036 0.000 0.713 170 K HN 0.575 nan 8.250 nan 0.000 0.442 171 R N 0.200 120.686 120.500 -0.023 0.000 2.091 171 R HA -0.103 4.237 4.340 -0.001 0.000 0.238 171 R C 2.634 178.925 176.300 -0.015 0.000 1.136 171 R CA 1.784 57.870 56.100 -0.024 0.000 0.959 171 R CB -0.194 30.085 30.300 -0.036 0.000 0.856 171 R HN 0.497 nan 8.270 nan 0.000 0.437 172 K N 0.188 120.583 120.400 -0.009 0.000 2.097 172 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 172 K C 2.132 178.727 176.600 -0.009 0.000 1.050 172 K CA 1.144 57.429 56.287 -0.002 0.000 0.938 172 K CB -0.048 32.457 32.500 0.008 0.000 0.718 172 K HN 0.011 nan 8.250 nan 0.000 0.442 173 V N 2.153 122.059 119.914 -0.014 0.000 2.307 173 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 173 V C 1.584 177.665 176.094 -0.021 0.000 1.045 173 V CA 1.844 64.131 62.300 -0.022 0.000 1.024 173 V CB -0.413 31.392 31.823 -0.030 0.000 0.651 173 V HN 0.242 nan 8.190 nan 0.000 0.449 174 D N 0.605 120.993 120.400 -0.020 0.000 2.218 174 D HA -0.107 4.533 4.640 -0.001 0.000 0.204 174 D C 2.072 178.365 176.300 -0.012 0.000 0.976 174 D CA 1.521 55.510 54.000 -0.018 0.000 0.853 174 D CB -0.194 40.594 40.800 -0.020 0.000 0.939 174 D HN 0.467 nan 8.370 nan 0.000 0.481 175 A N -0.578 122.238 122.820 -0.008 0.000 2.167 175 A HA 0.353 4.673 4.320 -0.001 0.000 0.214 175 A C 1.780 179.365 177.584 0.003 0.000 1.151 175 A CA 1.447 53.484 52.037 -0.000 0.000 0.735 175 A CB 0.140 19.142 19.000 0.004 0.000 0.802 175 A HN 0.299 nan 8.150 nan 0.000 0.467 176 G N -2.815 105.983 108.800 -0.003 0.000 2.559 176 G HA2 0.277 4.237 3.960 -0.001 0.000 0.202 176 G HA3 0.277 4.237 3.960 -0.001 0.000 0.202 176 G C 0.262 175.155 174.900 -0.011 0.000 0.992 176 G CA -0.027 45.072 45.100 -0.002 0.000 0.764 176 G HN 1.259 nan 8.290 nan 0.000 0.525 177 A N 0.911 123.720 122.820 -0.018 0.000 2.492 177 A HA 0.542 4.861 4.320 -0.001 0.000 0.254 177 A C 1.166 178.723 177.584 -0.044 0.000 1.091 177 A CA 0.808 52.826 52.037 -0.032 0.000 0.768 177 A CB 0.179 19.161 19.000 -0.029 0.000 1.028 177 A HN 0.780 nan 8.150 nan 0.000 0.498 178 N N 1.667 120.328 118.700 -0.065 0.000 2.220 178 N HA 0.104 4.843 4.740 -0.001 0.000 0.195 178 N C 0.086 175.548 175.510 -0.080 0.000 1.123 178 N CA 0.116 53.122 53.050 -0.073 0.000 0.874 178 N CB 0.375 38.812 38.487 -0.085 0.000 0.995 178 N HN 0.605 nan 8.380 nan 0.000 0.498 179 R N -0.141 120.308 120.500 -0.085 0.000 2.686 179 R HA 0.766 5.106 4.340 -0.001 0.000 0.283 179 R C -1.339 174.931 176.300 -0.051 0.000 0.978 179 R CA -0.690 55.369 56.100 -0.068 0.000 0.897 179 R CB 2.272 32.521 30.300 -0.085 0.000 1.192 179 R HN 0.141 nan 8.270 nan 0.000 0.457 180 A N 3.575 126.376 122.820 -0.032 0.000 2.337 180 A HA 0.704 5.023 4.320 -0.001 0.000 0.329 180 A C -0.630 176.941 177.584 -0.021 0.000 1.146 180 A CA -0.651 51.373 52.037 -0.022 0.000 0.800 180 A CB 0.707 19.713 19.000 0.010 0.000 1.220 180 A HN 0.655 nan 8.150 nan 0.000 0.472 181 I N 1.937 122.473 120.570 -0.055 0.000 2.436 181 I HA 0.329 4.498 4.170 -0.001 0.000 0.289 181 I C 0.650 176.744 176.117 -0.038 0.000 1.010 181 I CA -0.507 60.752 61.300 -0.068 0.000 1.098 181 I CB 2.427 40.304 38.000 -0.205 0.000 1.266 181 I HN 0.787 nan 8.210 nan 0.000 0.434 182 T N 1.956 116.543 114.554 0.054 0.000 2.910 182 T HA 0.258 4.607 4.350 -0.001 0.000 0.293 182 T C -0.048 174.708 174.700 0.093 0.000 1.015 182 T CA -0.614 61.516 62.100 0.049 0.000 1.094 182 T CB 1.467 70.476 68.868 0.235 0.000 0.968 182 T HN 0.505 nan 8.240 nan 0.000 0.521 183 Q N 1.558 121.295 119.800 -0.105 0.000 2.414 183 Q HA 0.244 4.583 4.340 -0.001 0.000 0.288 183 Q C -0.176 175.860 176.000 0.060 0.000 1.086 183 Q CA -0.213 55.539 55.803 -0.085 0.000 0.943 183 Q CB -0.172 28.443 28.738 -0.206 0.000 1.282 183 Q HN 0.660 nan 8.270 nan 0.000 0.438 184 F N 1.990 121.977 119.950 0.062 0.000 2.539 184 F HA 0.494 5.021 4.527 -0.000 0.000 0.340 184 F C -0.281 175.417 175.800 -0.170 0.000 1.185 184 F CA -0.942 56.992 58.000 -0.110 0.000 1.333 184 F CB 0.112 38.967 39.000 -0.241 0.000 1.152 184 F HN 0.374 nan 8.300 nan 0.000 0.602 185 F N -1.348 118.480 119.950 -0.203 0.000 2.668 185 F HA 0.659 5.185 4.527 -0.001 0.000 0.309 185 F C -1.148 174.375 175.800 -0.461 0.000 1.117 185 F CA -1.718 56.118 58.000 -0.274 0.000 0.951 185 F CB 0.895 39.856 39.000 -0.064 0.000 1.323 185 F HN 0.425 nan 8.300 nan 0.000 0.451 186 F N -1.114 119.082 119.950 0.410 0.000 2.752 186 F HA 0.217 4.744 4.527 -0.001 0.000 0.310 186 F C 0.505 176.601 175.800 0.492 0.000 1.097 186 F CA -0.191 58.015 58.000 0.343 0.000 1.238 186 F CB 0.519 39.635 39.000 0.194 0.000 1.061 186 F HN 0.436 nan 8.300 nan 0.000 0.591 187 D N 1.147 121.912 120.400 0.607 0.000 2.411 187 D HA 0.160 4.799 4.640 -0.001 0.000 0.225 187 D C 1.167 177.747 176.300 0.466 0.000 1.156 187 D CA 0.267 54.573 54.000 0.509 0.000 0.874 187 D CB 1.508 42.519 40.800 0.352 0.000 1.034 187 D HN -0.064 nan 8.370 nan 0.000 0.502 188 V N 3.448 123.638 119.914 0.461 0.000 2.490 188 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 188 V C 2.352 178.590 176.094 0.240 0.000 1.061 188 V CA 1.608 64.148 62.300 0.399 0.000 1.064 188 V CB -0.436 31.591 31.823 0.341 0.000 0.670 188 V HN 0.480 nan 8.190 nan 0.000 0.461 189 E N -0.369 119.950 120.200 0.199 0.000 2.153 189 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 189 E C 2.430 179.078 176.600 0.079 0.000 0.988 189 E CA 1.223 57.700 56.400 0.128 0.000 0.811 189 E CB -0.502 29.270 29.700 0.119 0.000 0.746 189 E HN 0.796 nan 8.360 nan 0.000 0.466 190 S N -0.207 115.540 115.700 0.079 0.000 2.368 190 S HA -0.158 4.312 4.470 -0.001 0.000 0.225 190 S C 1.724 176.278 174.600 -0.077 0.000 1.030 190 S CA 1.524 59.732 58.200 0.013 0.000 0.999 190 S CB -0.468 62.748 63.200 0.027 0.000 0.844 190 S HN 0.628 nan 8.310 nan 0.000 0.459 191 Y N 2.271 122.359 120.300 -0.353 0.000 2.145 191 Y HA -0.077 4.473 4.550 -0.000 0.000 0.286 191 Y C 1.885 177.701 175.900 -0.140 0.000 1.145 191 Y CA 1.321 59.129 58.100 -0.486 0.000 1.148 191 Y CB -0.470 37.311 38.460 -1.131 0.000 0.981 191 Y HN 0.120 nan 8.280 nan 0.000 0.507 192 L N 0.137 121.314 121.223 -0.077 0.000 2.046 192 L HA -0.254 4.086 4.340 -0.001 0.000 0.208 192 L C 3.031 179.813 176.870 -0.148 0.000 1.077 192 L CA 1.780 56.560 54.840 -0.100 0.000 0.747 192 L CB -1.047 41.053 42.059 0.068 0.000 0.896 192 L HN 0.286 nan 8.230 nan 0.000 0.432 193 R N -0.047 120.409 120.500 -0.073 0.000 2.092 193 R HA -0.224 4.116 4.340 -0.001 0.000 0.231 193 R C 1.954 178.211 176.300 -0.073 0.000 1.119 193 R CA 1.808 57.877 56.100 -0.052 0.000 0.970 193 R CB -1.828 28.471 30.300 -0.002 0.000 0.864 193 R HN 0.408 nan 8.270 nan 0.000 0.440 194 F N 1.297 121.101 119.950 -0.243 0.000 2.146 194 F HA -0.025 4.501 4.527 -0.001 0.000 0.298 194 F C 2.503 178.124 175.800 -0.299 0.000 1.096 194 F CA 1.688 59.539 58.000 -0.248 0.000 1.275 194 F CB -0.201 38.641 39.000 -0.264 0.000 1.008 194 F HN 0.210 nan 8.300 nan 0.000 0.480 195 R N 0.285 120.474 120.500 -0.518 0.000 2.096 195 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 195 R C 1.803 177.872 176.300 -0.385 0.000 1.127 195 R CA 2.070 57.840 56.100 -0.550 0.000 0.968 195 R CB -0.535 29.430 30.300 -0.559 0.000 0.861 195 R HN 0.243 nan 8.270 nan 0.000 0.440 196 D N 0.116 120.347 120.400 -0.281 0.000 2.097 196 D HA -0.122 4.517 4.640 -0.001 0.000 0.197 196 D C 2.011 178.185 176.300 -0.210 0.000 0.984 196 D CA 1.103 54.987 54.000 -0.194 0.000 0.826 196 D CB -0.165 40.559 40.800 -0.127 0.000 0.973 196 D HN 0.264 nan 8.370 nan 0.000 0.460 197 R N 0.048 120.402 120.500 -0.243 0.000 2.120 197 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 197 R C 2.469 178.592 176.300 -0.295 0.000 1.123 197 R CA 0.796 56.761 56.100 -0.225 0.000 0.975 197 R CB -0.469 29.723 30.300 -0.179 0.000 0.866 197 R HN 0.234 nan 8.270 nan 0.000 0.446 198 C N -0.389 118.633 119.300 -0.464 0.000 2.436 198 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 198 C C 2.682 177.522 174.990 -0.250 0.000 1.241 198 C CA 0.587 59.351 59.018 -0.424 0.000 1.721 198 C CB -0.809 26.594 27.740 -0.561 0.000 2.043 198 C HN 0.371 nan 8.230 nan 0.000 0.472 199 V N 1.046 120.828 119.914 -0.220 0.000 2.407 199 V HA -0.178 3.942 4.120 -0.001 0.000 0.248 199 V C 2.362 178.385 176.094 -0.119 0.000 1.055 199 V CA 2.604 64.816 62.300 -0.148 0.000 1.049 199 V CB -0.479 31.268 31.823 -0.126 0.000 0.662 199 V HN 0.634 nan 8.190 nan 0.000 0.455 200 S N 0.399 116.025 115.700 -0.124 0.000 2.447 200 S HA 0.006 4.476 4.470 -0.001 0.000 0.233 200 S C 1.819 176.367 174.600 -0.087 0.000 1.006 200 S CA 1.129 59.273 58.200 -0.094 0.000 0.957 200 S CB -0.297 62.850 63.200 -0.088 0.000 0.773 200 S HN 0.800 nan 8.310 nan 0.000 0.507 201 A N 0.308 123.065 122.820 -0.106 0.000 2.275 201 A HA 0.538 4.858 4.320 -0.001 0.000 0.212 201 A C 1.560 179.096 177.584 -0.080 0.000 1.201 201 A CA 0.561 52.544 52.037 -0.089 0.000 0.843 201 A CB -0.616 18.324 19.000 -0.101 0.000 0.873 201 A HN 0.806 nan 8.150 nan 0.000 0.492 202 G N -0.569 108.181 108.800 -0.083 0.000 2.136 202 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.242 202 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.242 202 G C 0.072 174.929 174.900 -0.072 0.000 0.989 202 G CA 0.163 45.222 45.100 -0.069 0.000 0.682 202 G HN 0.468 nan 8.290 nan 0.000 0.522 203 I N 2.036 122.551 120.570 -0.091 0.000 2.363 203 I HA 0.192 4.362 4.170 -0.001 0.000 0.292 203 I C 0.918 176.983 176.117 -0.086 0.000 1.075 203 I CA 0.110 61.356 61.300 -0.090 0.000 1.333 203 I CB 0.825 38.755 38.000 -0.116 0.000 1.415 203 I HN 0.264 nan 8.210 nan 0.000 0.502 204 D N 6.175 126.535 120.400 -0.067 0.000 2.358 204 D HA 0.041 4.681 4.640 -0.001 0.000 0.224 204 D C 0.184 176.451 176.300 -0.056 0.000 1.123 204 D CA -0.111 53.854 54.000 -0.059 0.000 0.833 204 D CB -0.092 40.679 40.800 -0.048 0.000 0.946 204 D HN 0.225 nan 8.370 nan 0.000 0.505 205 V N -2.763 117.115 119.914 -0.060 0.000 2.850 205 V HA 0.608 4.728 4.120 -0.001 0.000 0.315 205 V C 0.079 176.139 176.094 -0.056 0.000 1.064 205 V CA -1.294 60.974 62.300 -0.053 0.000 0.979 205 V CB 1.619 33.412 31.823 -0.050 0.000 1.039 205 V HN -0.064 nan 8.190 nan 0.000 0.452 206 E N 2.007 122.181 120.200 -0.044 0.000 2.383 206 E HA 0.263 4.612 4.350 -0.001 0.000 0.264 206 E C -0.532 176.057 176.600 -0.019 0.000 1.050 206 E CA -0.376 56.003 56.400 -0.036 0.000 0.896 206 E CB 0.736 30.417 29.700 -0.031 0.000 0.982 206 E HN 0.611 nan 8.360 nan 0.000 0.424 207 I N 6.084 126.657 120.570 0.005 0.000 2.316 207 I HA 0.197 4.366 4.170 -0.001 0.000 0.286 207 I C -0.078 176.141 176.117 0.170 0.000 1.107 207 I CA -0.396 60.950 61.300 0.077 0.000 1.219 207 I CB -0.619 37.401 38.000 0.034 0.000 1.455 207 I HN 0.539 nan 8.210 nan 0.000 0.498 208 I N 7.948 128.562 120.570 0.074 0.000 2.517 208 I HA 0.108 4.277 4.170 -0.001 0.000 0.285 208 I C -1.890 174.239 176.117 0.020 0.000 1.106 208 I CA -1.459 59.837 61.300 -0.007 0.000 1.402 208 I CB 0.513 38.489 38.000 -0.041 0.000 1.399 208 I HN 0.169 nan 8.210 nan 0.000 0.535 209 P HA 0.085 nan 4.420 nan 0.000 0.276 209 P C 0.034 177.288 177.300 -0.077 0.000 1.243 209 P CA -0.159 62.918 63.100 -0.038 0.000 0.768 209 P CB 0.647 32.193 31.700 -0.257 0.000 0.856 210 G N 4.765 113.584 108.800 0.031 0.000 2.349 210 G HA2 0.406 4.366 3.960 -0.001 0.000 0.281 210 G HA3 0.406 4.366 3.960 -0.001 0.000 0.281 210 G C -0.359 174.460 174.900 -0.134 0.000 1.182 210 G CA -0.309 44.736 45.100 -0.092 0.000 0.899 210 G HN 0.379 nan 8.290 nan 0.000 0.455 211 I N 3.082 123.439 120.570 -0.356 0.000 2.354 211 I HA 0.239 4.409 4.170 -0.001 0.000 0.292 211 I C -0.453 175.686 176.117 0.038 0.000 0.989 211 I CA -0.982 60.163 61.300 -0.259 0.000 1.188 211 I CB 1.556 39.296 38.000 -0.434 0.000 1.342 211 I HN 0.258 nan 8.210 nan 0.000 0.457 212 L N 9.887 131.157 121.223 0.077 0.000 2.283 212 L HA 0.563 4.902 4.340 -0.001 0.000 0.281 212 L C -2.458 174.492 176.870 0.133 0.000 1.033 212 L CA -1.491 53.403 54.840 0.090 0.000 0.848 212 L CB 0.984 42.880 42.059 -0.270 0.000 1.226 212 L HN 0.263 nan 8.230 nan 0.000 0.429 213 P HA 0.151 nan 4.420 nan 0.000 0.271 213 P C -1.046 176.336 177.300 0.136 0.000 1.220 213 P CA -0.106 63.103 63.100 0.182 0.000 0.768 213 P CB 1.037 32.840 31.700 0.172 0.000 0.848 214 V N 3.291 123.302 119.914 0.162 0.000 2.350 214 V HA 0.167 4.286 4.120 -0.001 0.000 0.276 214 V C 1.151 177.313 176.094 0.114 0.000 1.028 214 V CA 0.284 62.628 62.300 0.072 0.000 0.860 214 V CB 0.966 32.776 31.823 -0.021 0.000 0.990 214 V HN 0.697 nan 8.190 nan 0.000 0.453 215 S N 2.549 118.279 115.700 0.050 0.000 2.520 215 S HA 0.183 4.653 4.470 -0.001 0.000 0.219 215 S C 0.601 175.221 174.600 0.033 0.000 1.028 215 S CA -0.204 58.046 58.200 0.083 0.000 0.921 215 S CB 0.136 63.375 63.200 0.066 0.000 0.844 215 S HN 0.608 nan 8.310 nan 0.000 0.495 216 N N 0.528 119.195 118.700 -0.056 0.000 2.573 216 N HA 0.332 5.072 4.740 -0.001 0.000 0.262 216 N C -0.344 175.046 175.510 -0.201 0.000 1.029 216 N CA -0.901 52.099 53.050 -0.084 0.000 0.882 216 N CB 0.878 39.325 38.487 -0.067 0.000 1.204 216 N HN 0.110 nan 8.380 nan 0.000 0.519 217 F N 4.300 123.985 119.950 -0.441 0.000 2.206 217 F HA 0.122 4.649 4.527 -0.000 0.000 0.298 217 F C 1.688 177.284 175.800 -0.341 0.000 1.090 217 F CA 1.407 59.028 58.000 -0.632 0.000 1.323 217 F CB 0.276 38.750 39.000 -0.876 0.000 1.028 217 F HN 0.442 nan 8.300 nan 0.000 0.492 218 K N -0.023 120.233 120.400 -0.241 0.000 2.020 218 K HA -0.309 4.010 4.320 -0.001 0.000 0.212 218 K C 2.206 178.625 176.600 -0.301 0.000 1.050 218 K CA 2.119 58.252 56.287 -0.256 0.000 0.929 218 K CB -0.532 31.908 32.500 -0.101 0.000 0.714 218 K HN 0.433 nan 8.250 nan 0.000 0.443 219 Q N 0.472 120.130 119.800 -0.236 0.000 2.084 219 Q HA -0.150 4.189 4.340 -0.001 0.000 0.202 219 Q C 2.064 177.913 176.000 -0.251 0.000 0.978 219 Q CA 1.489 57.170 55.803 -0.203 0.000 0.844 219 Q CB -0.097 28.551 28.738 -0.150 0.000 0.898 219 Q HN 0.353 nan 8.270 nan 0.000 0.426 220 A N 1.125 123.743 122.820 -0.337 0.000 1.930 220 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 220 A C 2.017 179.399 177.584 -0.336 0.000 1.175 220 A CA 1.622 53.453 52.037 -0.345 0.000 0.627 220 A CB -0.499 18.268 19.000 -0.388 0.000 0.815 220 A HN 0.394 nan 8.150 nan 0.000 0.443 221 K N -0.124 119.936 120.400 -0.568 0.000 2.057 221 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 221 K C 2.378 178.837 176.600 -0.235 0.000 1.050 221 K CA 1.800 57.788 56.287 -0.499 0.000 0.935 221 K CB -0.308 31.734 32.500 -0.763 0.000 0.715 221 K HN 0.370 nan 8.250 nan 0.000 0.439 222 K N 1.268 121.541 120.400 -0.211 0.000 2.032 222 K HA -0.114 4.205 4.320 -0.001 0.000 0.209 222 K C 2.085 178.648 176.600 -0.063 0.000 1.048 222 K CA 1.768 57.981 56.287 -0.123 0.000 0.927 222 K CB -1.157 31.271 32.500 -0.120 0.000 0.712 222 K HN 0.218 nan 8.250 nan 0.000 0.441 223 L N -0.023 121.173 121.223 -0.044 0.000 2.012 223 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 223 L C 3.150 180.136 176.870 0.193 0.000 1.073 223 L CA 1.304 56.183 54.840 0.064 0.000 0.748 223 L CB -0.520 41.569 42.059 0.050 0.000 0.891 223 L HN 0.496 nan 8.230 nan 0.000 0.431 224 A N -0.257 122.709 122.820 0.243 0.000 1.933 224 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 224 A C 1.845 179.464 177.584 0.058 0.000 1.175 224 A CA 1.968 54.156 52.037 0.252 0.000 0.628 224 A CB -0.483 18.699 19.000 0.303 0.000 0.814 224 A HN 0.363 nan 8.150 nan 0.000 0.444 225 D N -0.637 119.768 120.400 0.009 0.000 2.269 225 D HA -0.049 4.590 4.640 -0.001 0.000 0.208 225 D C 1.826 178.102 176.300 -0.040 0.000 0.963 225 D CA 0.972 54.956 54.000 -0.026 0.000 0.864 225 D CB -0.259 40.515 40.800 -0.044 0.000 0.936 225 D HN 0.502 nan 8.370 nan 0.000 0.505 226 M N -0.399 119.181 119.600 -0.033 0.000 2.447 226 M HA -0.020 4.460 4.480 -0.001 0.000 0.264 226 M C 1.378 177.628 176.300 -0.084 0.000 1.095 226 M CA 1.036 56.306 55.300 -0.051 0.000 1.125 226 M CB 0.238 32.817 32.600 -0.035 0.000 1.389 226 M HN -0.009 nan 8.290 nan 0.000 0.459 227 T N -3.940 110.561 114.554 -0.088 0.000 3.084 227 T HA 0.188 4.538 4.350 -0.001 0.000 0.270 227 T C 0.562 175.155 174.700 -0.179 0.000 1.008 227 T CA -0.323 61.685 62.100 -0.152 0.000 0.900 227 T CB -0.264 68.497 68.868 -0.178 0.000 1.084 227 T HN 0.518 nan 8.240 nan 0.000 0.538 228 N N 0.381 119.002 118.700 -0.132 0.000 2.741 228 N HA -0.155 4.585 4.740 -0.001 0.000 0.250 228 N C -0.832 174.624 175.510 -0.090 0.000 1.115 228 N CA 0.107 53.090 53.050 -0.110 0.000 0.724 228 N CB -1.184 37.216 38.487 -0.145 0.000 1.090 228 N HN 0.367 nan 8.380 nan 0.000 0.558 229 V N 1.539 121.397 119.914 -0.093 0.000 2.465 229 V HA 0.249 4.369 4.120 -0.001 0.000 0.279 229 V C 0.999 177.139 176.094 0.078 0.000 1.045 229 V CA -0.329 61.937 62.300 -0.057 0.000 0.938 229 V CB 1.383 33.078 31.823 -0.213 0.000 0.986 229 V HN 0.196 nan 8.190 nan 0.000 0.467 230 R N 4.772 125.338 120.500 0.110 0.000 2.390 230 R HA 0.367 4.706 4.340 -0.001 0.000 0.291 230 R C -0.776 175.650 176.300 0.211 0.000 1.070 230 R CA -0.560 55.616 56.100 0.127 0.000 1.014 230 R CB 0.540 30.903 30.300 0.106 0.000 1.007 230 R HN 0.553 nan 8.270 nan 0.000 0.466 231 I N 7.214 127.860 120.570 0.127 0.000 2.306 231 I HA 0.266 4.435 4.170 -0.001 0.000 0.288 231 I C -1.945 174.137 176.117 -0.059 0.000 1.036 231 I CA -2.600 58.732 61.300 0.054 0.000 1.221 231 I CB 0.794 38.806 38.000 0.020 0.000 1.385 231 I HN 0.478 nan 8.210 nan 0.000 0.472 232 P HA 0.051 nan 4.420 nan 0.000 0.267 232 P C 0.861 177.961 177.300 -0.332 0.000 1.201 232 P CA 0.028 62.955 63.100 -0.289 0.000 0.775 232 P CB 0.921 32.226 31.700 -0.659 0.000 0.854 233 A N 3.644 126.393 122.820 -0.119 0.000 1.908 233 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 233 A C 1.958 179.522 177.584 -0.034 0.000 1.181 233 A CA 1.714 53.730 52.037 -0.035 0.000 0.627 233 A CB -1.609 17.426 19.000 0.057 0.000 0.818 233 A HN 0.870 nan 8.150 nan 0.000 0.445 234 W N -0.851 120.477 121.300 0.048 0.000 2.374 234 W HA -0.157 4.503 4.660 -0.001 0.000 0.288 234 W C 1.914 178.433 176.519 0.001 0.000 1.218 234 W CA 1.326 58.684 57.345 0.022 0.000 1.245 234 W CB -0.869 28.610 29.460 0.032 0.000 1.126 234 W HN 0.397 nan 8.180 nan 0.000 0.545 235 M N 1.926 121.060 119.600 -0.777 0.000 2.193 235 M HA 0.028 4.508 4.480 -0.001 0.000 0.265 235 M C 2.581 178.700 176.300 -0.302 0.000 1.071 235 M CA 2.227 57.115 55.300 -0.687 0.000 1.140 235 M CB -0.434 31.501 32.600 -1.109 0.000 1.369 235 M HN -0.034 nan 8.290 nan 0.000 0.423 236 A N 0.204 122.875 122.820 -0.248 0.000 1.908 236 A HA -0.253 4.066 4.320 -0.001 0.000 0.218 236 A C 2.126 179.570 177.584 -0.232 0.000 1.181 236 A CA 1.979 53.890 52.037 -0.210 0.000 0.627 236 A CB -1.047 17.953 19.000 0.000 0.000 0.818 236 A HN 0.716 nan 8.150 nan 0.000 0.445 237 Q N -1.481 118.248 119.800 -0.118 0.000 2.119 237 Q HA -0.165 4.175 4.340 -0.001 0.000 0.201 237 Q C 1.963 177.893 176.000 -0.117 0.000 0.972 237 Q CA 1.758 57.516 55.803 -0.074 0.000 0.847 237 Q CB -0.161 28.578 28.738 0.001 0.000 0.903 237 Q HN 0.553 nan 8.270 nan 0.000 0.433 238 M N -0.597 118.921 119.600 -0.138 0.000 2.279 238 M HA -0.068 4.411 4.480 -0.001 0.000 0.264 238 M C 0.773 176.789 176.300 -0.474 0.000 1.062 238 M CA 1.420 56.573 55.300 -0.246 0.000 1.099 238 M CB -0.115 32.365 32.600 -0.201 0.000 1.394 238 M HN 0.169 nan 8.290 nan 0.000 0.426 239 F N -1.142 118.557 119.950 -0.419 0.000 2.721 239 F HA 0.181 4.707 4.527 -0.000 0.000 0.301 239 F C 0.465 176.042 175.800 -0.371 0.000 1.096 239 F CA -0.654 57.041 58.000 -0.509 0.000 1.308 239 F CB -0.052 38.297 39.000 -1.086 0.000 1.086 239 F HN -0.022 nan 8.300 nan 0.000 0.587 240 D N 0.086 120.392 120.400 -0.156 0.000 2.487 240 D HA 0.295 4.935 4.640 -0.001 0.000 0.243 240 D C 1.170 177.447 176.300 -0.038 0.000 1.154 240 D CA 1.674 55.629 54.000 -0.076 0.000 0.876 240 D CB 0.640 41.404 40.800 -0.060 0.000 1.161 240 D HN 0.411 nan 8.370 nan 0.000 0.478 241 G N 2.887 111.685 108.800 -0.004 0.000 2.176 241 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.253 241 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.253 241 G C 0.801 175.711 174.900 0.017 0.000 0.979 241 G CA 0.322 45.425 45.100 0.004 0.000 0.641 241 G HN 0.526 nan 8.290 nan 0.000 0.530 242 L N 0.516 121.762 121.223 0.039 0.000 2.818 242 L HA 0.259 4.598 4.340 -0.001 0.000 0.243 242 L C 1.533 178.453 176.870 0.083 0.000 1.185 242 L CA -0.132 54.746 54.840 0.063 0.000 0.988 242 L CB 0.225 42.341 42.059 0.096 0.000 1.292 242 L HN -0.050 nan 8.230 nan 0.000 0.519 243 D N 0.940 121.383 120.400 0.072 0.000 2.190 243 D HA -0.182 4.458 4.640 -0.001 0.000 0.200 243 D C 0.924 177.253 176.300 0.048 0.000 0.992 243 D CA 1.413 55.453 54.000 0.066 0.000 0.854 243 D CB 0.148 40.980 40.800 0.053 0.000 0.936 243 D HN 0.312 nan 8.370 nan 0.000 0.462 244 D N -0.249 120.175 120.400 0.039 0.000 2.462 244 D HA 0.022 4.661 4.640 -0.001 0.000 0.221 244 D C -0.314 176.003 176.300 0.028 0.000 1.173 244 D CA -0.027 53.990 54.000 0.029 0.000 0.831 244 D CB 0.637 41.449 40.800 0.020 0.000 1.001 244 D HN 0.040 nan 8.370 nan 0.000 0.499 245 D N 0.596 121.019 120.400 0.038 0.000 2.441 245 D HA 0.301 4.941 4.640 -0.001 0.000 0.287 245 D C 1.127 177.455 176.300 0.047 0.000 1.198 245 D CA -0.565 53.455 54.000 0.034 0.000 0.894 245 D CB 0.767 41.584 40.800 0.027 0.000 1.070 245 D HN -0.070 nan 8.370 nan 0.000 0.499 246 A N 2.295 125.140 122.820 0.041 0.000 1.940 246 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 246 A C 2.030 179.642 177.584 0.047 0.000 1.176 246 A CA 2.296 54.361 52.037 0.047 0.000 0.631 246 A CB -0.586 18.434 19.000 0.033 0.000 0.814 246 A HN 0.510 nan 8.150 nan 0.000 0.446 247 E N -0.872 119.346 120.200 0.031 0.000 2.031 247 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 247 E C 2.046 178.661 176.600 0.024 0.000 0.994 247 E CA 1.997 58.410 56.400 0.022 0.000 0.800 247 E CB -1.652 28.055 29.700 0.011 0.000 0.752 247 E HN 0.612 nan 8.360 nan 0.000 0.447 248 T N 0.006 114.572 114.554 0.021 0.000 2.821 248 T HA -0.074 4.276 4.350 -0.001 0.000 0.267 248 T C 2.150 176.862 174.700 0.020 0.000 1.046 248 T CA 1.010 63.113 62.100 0.005 0.000 1.139 248 T CB -0.179 68.683 68.868 -0.009 0.000 0.871 248 T HN 0.372 nan 8.240 nan 0.000 0.454 249 R N 0.952 121.502 120.500 0.083 0.000 2.091 249 R HA -0.056 4.284 4.340 -0.001 0.000 0.238 249 R C 2.580 178.996 176.300 0.193 0.000 1.136 249 R CA 1.196 57.421 56.100 0.209 0.000 0.959 249 R CB -0.196 30.267 30.300 0.271 0.000 0.856 249 R HN 0.317 nan 8.270 nan 0.000 0.437 250 K N 1.090 121.560 120.400 0.116 0.000 2.057 250 K HA -0.113 4.206 4.320 -0.001 0.000 0.207 250 K C 2.101 178.743 176.600 0.071 0.000 1.049 250 K CA 1.141 57.485 56.287 0.095 0.000 0.931 250 K CB -0.015 32.519 32.500 0.058 0.000 0.714 250 K HN 0.134 nan 8.250 nan 0.000 0.440 251 L N 0.532 121.777 121.223 0.036 0.000 2.093 251 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 251 L C 2.416 179.285 176.870 -0.002 0.000 1.085 251 L CA 0.691 55.539 54.840 0.014 0.000 0.755 251 L CB -0.346 41.710 42.059 -0.005 0.000 0.904 251 L HN 0.020 nan 8.230 nan 0.000 0.435 252 V N 0.248 120.137 119.914 -0.041 0.000 2.358 252 V HA -0.169 3.951 4.120 -0.001 0.000 0.246 252 V C 2.611 178.676 176.094 -0.048 0.000 1.047 252 V CA 1.999 64.216 62.300 -0.138 0.000 1.035 252 V CB -1.036 30.552 31.823 -0.391 0.000 0.658 252 V HN 0.549 nan 8.190 nan 0.000 0.452 253 G N -0.571 108.294 108.800 0.110 0.000 2.408 253 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 253 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 253 G C 1.755 176.762 174.900 0.179 0.000 1.150 253 G CA 0.962 46.226 45.100 0.274 0.000 0.776 253 G HN 0.590 nan 8.290 nan 0.000 0.542 254 A N 1.007 123.898 122.820 0.119 0.000 1.902 254 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 254 A C 2.154 179.788 177.584 0.084 0.000 1.181 254 A CA 1.806 53.900 52.037 0.094 0.000 0.623 254 A CB -0.662 18.376 19.000 0.064 0.000 0.818 254 A HN 0.484 nan 8.150 nan 0.000 0.443 255 N N 0.013 118.750 118.700 0.061 0.000 2.069 255 N HA -0.165 4.575 4.740 -0.001 0.000 0.191 255 N C 1.820 177.377 175.510 0.078 0.000 1.031 255 N CA 1.784 54.861 53.050 0.047 0.000 0.852 255 N CB -0.221 38.273 38.487 0.012 0.000 1.018 255 N HN 0.509 nan 8.380 nan 0.000 0.423 256 I N 1.241 121.885 120.570 0.123 0.000 2.163 256 I HA -0.259 3.910 4.170 -0.001 0.000 0.243 256 I C 2.540 178.784 176.117 0.210 0.000 1.085 256 I CA 1.368 62.794 61.300 0.209 0.000 1.347 256 I CB -0.285 37.910 38.000 0.324 0.000 1.044 256 I HN 0.221 nan 8.210 nan 0.000 0.408 257 A N 0.097 123.033 122.820 0.193 0.000 1.929 257 A HA -0.157 4.162 4.320 -0.001 0.000 0.216 257 A C 2.318 179.968 177.584 0.110 0.000 1.176 257 A CA 1.298 53.438 52.037 0.170 0.000 0.628 257 A CB -0.490 18.619 19.000 0.182 0.000 0.816 257 A HN 0.324 nan 8.150 nan 0.000 0.444 258 M N -0.476 119.175 119.600 0.086 0.000 2.175 258 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 258 M C 1.416 177.739 176.300 0.039 0.000 1.063 258 M CA 1.505 56.833 55.300 0.046 0.000 1.119 258 M CB -0.408 32.216 32.600 0.040 0.000 1.377 258 M HN 0.274 nan 8.290 nan 0.000 0.415 259 D N 0.233 120.666 120.400 0.055 0.000 2.117 259 D HA -0.118 4.522 4.640 -0.001 0.000 0.198 259 D C 1.978 178.320 176.300 0.070 0.000 0.982 259 D CA 1.318 55.345 54.000 0.045 0.000 0.828 259 D CB -0.185 40.631 40.800 0.027 0.000 0.967 259 D HN 0.348 nan 8.370 nan 0.000 0.464 260 M N 0.337 120.002 119.600 0.107 0.000 2.065 260 M HA -0.158 4.322 4.480 -0.001 0.000 0.259 260 M C 2.435 178.807 176.300 0.119 0.000 1.069 260 M CA 1.308 56.692 55.300 0.140 0.000 1.110 260 M CB -0.375 32.317 32.600 0.154 0.000 1.328 260 M HN 0.032 nan 8.290 nan 0.000 0.405 261 V N -1.494 118.448 119.914 0.047 0.000 2.515 261 V HA -0.210 3.909 4.120 -0.001 0.000 0.250 261 V C 2.101 178.207 176.094 0.020 0.000 1.058 261 V CA 1.974 64.252 62.300 -0.037 0.000 1.064 261 V CB -1.065 30.513 31.823 -0.407 0.000 0.675 261 V HN 0.456 nan 8.190 nan 0.000 0.461 262 K N 0.559 120.971 120.400 0.021 0.000 2.026 262 K HA -0.091 4.229 4.320 -0.001 0.000 0.208 262 K C 2.075 178.722 176.600 0.078 0.000 1.048 262 K CA 2.304 58.613 56.287 0.037 0.000 0.929 262 K CB -0.362 32.152 32.500 0.023 0.000 0.713 262 K HN 0.575 nan 8.250 nan 0.000 0.439 263 I N 0.989 121.615 120.570 0.092 0.000 2.226 263 I HA -0.287 3.883 4.170 -0.001 0.000 0.245 263 I C 2.190 178.394 176.117 0.145 0.000 1.100 263 I CA 1.048 62.412 61.300 0.107 0.000 1.374 263 I CB -0.205 37.861 38.000 0.111 0.000 1.057 263 I HN 0.188 nan 8.210 nan 0.000 0.413 264 L N 0.432 121.772 121.223 0.196 0.000 2.046 264 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 264 L C 2.857 179.868 176.870 0.234 0.000 1.077 264 L CA 1.769 56.747 54.840 0.230 0.000 0.747 264 L CB -0.671 41.572 42.059 0.306 0.000 0.896 264 L HN 0.378 nan 8.230 nan 0.000 0.432 265 S N -0.329 115.546 115.700 0.291 0.000 2.382 265 S HA -0.241 4.229 4.470 -0.001 0.000 0.228 265 S C 2.087 176.768 174.600 0.136 0.000 1.027 265 S CA 0.981 59.327 58.200 0.244 0.000 0.991 265 S CB -0.372 62.952 63.200 0.207 0.000 0.823 265 S HN 0.229 nan 8.310 nan 0.000 0.469 266 R N 1.718 122.284 120.500 0.110 0.000 2.148 266 R HA 0.107 4.447 4.340 -0.001 0.000 0.227 266 R C 1.595 177.938 176.300 0.073 0.000 1.103 266 R CA 1.197 57.343 56.100 0.077 0.000 0.983 266 R CB -0.611 29.727 30.300 0.063 0.000 0.874 266 R HN 0.390 nan 8.270 nan 0.000 0.451 267 E N -0.650 119.605 120.200 0.092 0.000 2.512 267 E HA 0.107 4.456 4.350 -0.001 0.000 0.195 267 E C 0.684 177.327 176.600 0.071 0.000 1.083 267 E CA 0.723 57.174 56.400 0.084 0.000 0.873 267 E CB 0.097 29.866 29.700 0.114 0.000 0.897 267 E HN 0.518 nan 8.360 nan 0.000 0.514 268 G N 0.488 109.329 108.800 0.068 0.000 2.157 268 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.239 268 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.239 268 G C 0.415 175.332 174.900 0.029 0.000 0.982 268 G CA 0.243 45.370 45.100 0.046 0.000 0.650 268 G HN 0.189 nan 8.290 nan 0.000 0.527 269 V N 0.639 120.570 119.914 0.028 0.000 2.508 269 V HA 0.364 4.484 4.120 -0.001 0.000 0.281 269 V C 1.130 177.162 176.094 -0.104 0.000 1.041 269 V CA 0.938 63.180 62.300 -0.097 0.000 1.016 269 V CB 1.368 33.053 31.823 -0.231 0.000 0.984 269 V HN 0.377 nan 8.190 nan 0.000 0.478 270 K N 2.409 122.727 120.400 -0.137 0.000 2.469 270 K HA 0.321 4.640 4.320 -0.001 0.000 0.204 270 K C -0.822 175.739 176.600 -0.065 0.000 1.047 270 K CA -0.182 56.093 56.287 -0.020 0.000 1.072 270 K CB 0.655 33.166 32.500 0.018 0.000 0.863 270 K HN 0.729 nan 8.250 nan 0.000 0.530 271 D N -0.112 120.092 120.400 -0.326 0.000 2.896 271 D HA 0.411 5.050 4.640 -0.001 0.000 0.241 271 D C -1.174 174.758 176.300 -0.613 0.000 1.188 271 D CA -0.399 53.447 54.000 -0.257 0.000 0.879 271 D CB 1.324 42.036 40.800 -0.145 0.000 1.553 271 D HN -0.148 nan 8.370 nan 0.000 0.515 272 F N 0.724 120.582 119.950 -0.154 0.000 2.569 272 F HA 0.376 4.903 4.527 -0.000 0.000 0.312 272 F C -0.507 175.027 175.800 -0.442 0.000 1.109 272 F CA -0.960 56.835 58.000 -0.342 0.000 0.919 272 F CB 1.935 40.671 39.000 -0.439 0.000 1.211 272 F HN 0.321 nan 8.300 nan 0.000 0.446 273 H N 2.526 121.296 119.070 -0.500 0.000 2.539 273 H HA 0.573 5.129 4.556 -0.001 0.000 0.332 273 H C -1.652 173.222 175.328 -0.757 0.000 1.031 273 H CA -0.953 54.769 56.048 -0.543 0.000 1.206 273 H CB 0.772 30.293 29.762 -0.401 0.000 1.446 273 H HN 0.397 nan 8.280 nan 0.000 0.496 274 F N 4.824 124.329 119.950 -0.742 0.000 2.415 274 F HA 0.211 4.738 4.527 -0.000 0.000 0.348 274 F C -0.594 174.874 175.800 -0.553 0.000 1.119 274 F CA -0.687 57.022 58.000 -0.485 0.000 1.069 274 F CB 0.691 39.614 39.000 -0.129 0.000 1.124 274 F HN 0.566 nan 8.300 nan 0.000 0.472 275 Y N 1.855 122.134 120.300 -0.034 0.000 2.594 275 Y HA 0.108 4.658 4.550 -0.001 0.000 0.344 275 Y C 1.779 177.691 175.900 0.019 0.000 1.185 275 Y CA -0.761 57.322 58.100 -0.028 0.000 1.565 275 Y CB -0.218 38.246 38.460 0.008 0.000 1.415 275 Y HN 0.682 nan 8.280 nan 0.000 0.488 276 T N -1.998 112.610 114.554 0.090 0.000 2.995 276 T HA -0.095 4.254 4.350 -0.001 0.000 0.269 276 T C 1.108 175.883 174.700 0.125 0.000 1.091 276 T CA 0.325 62.464 62.100 0.066 0.000 1.128 276 T CB -0.348 68.482 68.868 -0.064 0.000 0.891 276 T HN 0.662 nan 8.240 nan 0.000 0.492 277 L N 0.999 122.348 121.223 0.210 0.000 3.781 277 L HA -0.285 4.055 4.340 -0.001 0.000 0.426 277 L C 0.233 177.281 176.870 0.297 0.000 1.197 277 L CA 0.420 55.493 54.840 0.388 0.000 0.907 277 L CB -2.448 39.762 42.059 0.252 0.000 1.812 277 L HN 0.438 nan 8.230 nan 0.000 0.956 278 N N -1.426 117.351 118.700 0.128 0.000 2.878 278 N HA -0.171 4.569 4.740 -0.001 0.000 0.247 278 N C 0.250 175.768 175.510 0.014 0.000 1.021 278 N CA 1.649 54.704 53.050 0.007 0.000 0.873 278 N CB -0.550 37.702 38.487 -0.392 0.000 1.128 278 N HN 0.634 nan 8.380 nan 0.000 0.571 279 R N -0.248 120.281 120.500 0.048 0.000 2.514 279 R HA 0.722 5.061 4.340 -0.001 0.000 0.301 279 R C 0.964 177.260 176.300 -0.008 0.000 0.962 279 R CA 0.141 56.248 56.100 0.012 0.000 0.882 279 R CB 1.229 31.544 30.300 0.025 0.000 1.143 279 R HN 0.090 nan 8.270 nan 0.000 0.452 280 A N 2.235 125.028 122.820 -0.044 0.000 2.014 280 A HA 0.015 4.335 4.320 -0.001 0.000 0.210 280 A C 2.139 179.690 177.584 -0.055 0.000 1.188 280 A CA 0.978 52.968 52.037 -0.079 0.000 0.731 280 A CB -0.361 18.575 19.000 -0.106 0.000 0.858 280 A HN 0.847 nan 8.150 nan 0.000 0.464 281 E N 0.360 120.528 120.200 -0.053 0.000 2.049 281 E HA -0.258 4.091 4.350 -0.001 0.000 0.198 281 E C 1.959 178.564 176.600 0.008 0.000 1.007 281 E CA 1.996 58.369 56.400 -0.045 0.000 0.809 281 E CB -0.886 28.785 29.700 -0.049 0.000 0.749 281 E HN 0.693 nan 8.360 nan 0.000 0.450 282 M N 0.419 120.025 119.600 0.010 0.000 2.099 282 M HA -0.093 4.387 4.480 -0.001 0.000 0.262 282 M C 2.761 179.052 176.300 -0.014 0.000 1.067 282 M CA 1.857 57.172 55.300 0.024 0.000 1.124 282 M CB -0.140 32.491 32.600 0.052 0.000 1.353 282 M HN 0.299 nan 8.290 nan 0.000 0.410 283 S N -0.373 115.286 115.700 -0.069 0.000 2.382 283 S HA -0.181 4.289 4.470 -0.001 0.000 0.228 283 S C 1.734 176.166 174.600 -0.281 0.000 1.027 283 S CA 1.182 59.208 58.200 -0.290 0.000 0.991 283 S CB -0.515 62.516 63.200 -0.282 0.000 0.823 283 S HN 0.437 nan 8.310 nan 0.000 0.469 284 Y N 2.098 122.255 120.300 -0.238 0.000 2.181 284 Y HA -0.168 4.381 4.550 -0.001 0.000 0.288 284 Y C 2.420 178.261 175.900 -0.097 0.000 1.146 284 Y CA 1.218 59.215 58.100 -0.171 0.000 1.164 284 Y CB -0.518 37.853 38.460 -0.149 0.000 0.982 284 Y HN 0.245 nan 8.280 nan 0.000 0.515 285 A N 0.194 123.098 122.820 0.140 0.000 1.898 285 A HA -0.147 4.173 4.320 -0.001 0.000 0.216 285 A C 2.175 179.779 177.584 0.032 0.000 1.181 285 A CA 1.838 53.936 52.037 0.101 0.000 0.620 285 A CB -1.064 17.978 19.000 0.069 0.000 0.819 285 A HN 0.562 nan 8.150 nan 0.000 0.442 286 I N -0.564 119.983 120.570 -0.039 0.000 2.179 286 I HA -0.332 3.837 4.170 -0.001 0.000 0.242 286 I C 2.508 178.557 176.117 -0.114 0.000 1.088 286 I CA 1.152 62.420 61.300 -0.054 0.000 1.357 286 I CB -0.564 37.426 38.000 -0.017 0.000 1.051 286 I HN 0.364 nan 8.210 nan 0.000 0.409 287 C N -0.085 119.077 119.300 -0.231 0.000 2.413 287 C HA -0.244 4.216 4.460 -0.001 0.000 0.276 287 C C 2.840 177.739 174.990 -0.151 0.000 1.248 287 C CA 1.494 60.386 59.018 -0.209 0.000 1.742 287 C CB -1.399 26.192 27.740 -0.249 0.000 2.017 287 C HN 0.566 nan 8.230 nan 0.000 0.481 288 H N 1.311 120.250 119.070 -0.220 0.000 2.352 288 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 288 H C 2.334 177.608 175.328 -0.090 0.000 1.097 288 H CA 2.545 58.499 56.048 -0.156 0.000 1.311 288 H CB -0.229 29.473 29.762 -0.101 0.000 1.377 288 H HN 0.569 nan 8.280 nan 0.000 0.504 289 T N -1.665 112.875 114.554 -0.025 0.000 2.962 289 T HA -0.102 4.248 4.350 -0.001 0.000 0.270 289 T C 1.836 176.468 174.700 -0.114 0.000 1.088 289 T CA 1.282 63.348 62.100 -0.056 0.000 1.127 289 T CB -0.396 68.473 68.868 0.001 0.000 0.883 289 T HN 0.349 nan 8.240 nan 0.000 0.493 290 L N 0.666 121.810 121.223 -0.132 0.000 2.612 290 L HA 0.373 4.713 4.340 -0.001 0.000 0.230 290 L C 2.013 178.817 176.870 -0.110 0.000 1.140 290 L CA 0.391 55.159 54.840 -0.120 0.000 0.896 290 L CB -0.427 41.541 42.059 -0.152 0.000 1.065 290 L HN 0.608 nan 8.230 nan 0.000 0.447 291 G N -0.104 108.591 108.800 -0.175 0.000 2.159 291 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.256 291 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.256 291 G C 0.245 175.065 174.900 -0.134 0.000 0.977 291 G CA 0.081 45.078 45.100 -0.171 0.000 0.652 291 G HN 0.118 nan 8.290 nan 0.000 0.531 292 V N 1.792 121.627 119.914 -0.131 0.000 2.338 292 V HA 0.572 4.692 4.120 -0.001 0.000 0.255 292 V C 0.780 176.790 176.094 -0.140 0.000 1.082 292 V CA 0.076 62.317 62.300 -0.098 0.000 0.951 292 V CB 0.226 32.007 31.823 -0.070 0.000 1.102 292 V HN 0.480 nan 8.190 nan 0.000 0.489 293 R N 3.909 124.351 120.500 -0.098 0.000 2.836 293 R HA 0.660 4.999 4.340 -0.001 0.000 0.269 293 R C -2.650 173.641 176.300 -0.016 0.000 1.010 293 R CA -1.782 54.275 56.100 -0.072 0.000 0.930 293 R CB 1.076 31.362 30.300 -0.023 0.000 1.218 293 R HN 0.357 nan 8.270 nan 0.000 0.473 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.135 63.100 0.059 0.000 0.800 294 P CB 0.000 31.765 31.700 0.108 0.000 0.726