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 2uzd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYX HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 E N -1.426 118.727 120.200 -0.078 0.000 2.474 2 E HA 0.259 4.609 4.350 -0.000 0.000 0.195 2 E C 0.565 177.072 176.600 -0.156 0.000 1.039 2 E CA 0.287 56.633 56.400 -0.089 0.000 0.881 2 E CB -0.181 29.477 29.700 -0.069 0.000 0.970 2 E HN 0.380 nan 8.360 nan 0.000 0.486 3 N N 0.352 118.875 118.700 -0.293 0.000 2.515 3 N HA 0.034 4.774 4.740 -0.000 0.000 0.185 3 N C -0.884 174.302 175.510 -0.541 0.000 1.109 3 N CA 0.455 53.236 53.050 -0.448 0.000 0.903 3 N CB 0.087 38.222 38.487 -0.587 0.000 0.969 3 N HN 0.150 nan 8.380 nan 0.000 0.450 4 F N 0.796 120.676 119.950 -0.117 0.000 2.427 4 F HA 0.301 4.828 4.527 -0.000 0.000 0.346 4 F C 0.621 176.347 175.800 -0.124 0.000 1.120 4 F CA -1.136 56.789 58.000 -0.126 0.000 1.033 4 F CB 1.330 40.230 39.000 -0.168 0.000 1.126 4 F HN -0.255 nan 8.300 nan 0.000 0.462 5 Q N 4.225 124.078 119.800 0.088 0.000 2.360 5 Q HA 0.270 4.610 4.340 -0.000 0.000 0.254 5 Q C -0.711 175.291 176.000 0.003 0.000 0.975 5 Q CA -0.436 55.377 55.803 0.017 0.000 0.912 5 Q CB 0.636 29.369 28.738 -0.008 0.000 1.212 5 Q HN 0.461 nan 8.270 nan 0.000 0.452 6 K N 2.397 122.764 120.400 -0.056 0.000 2.436 6 K HA 0.049 4.369 4.320 -0.000 0.000 0.275 6 K C 0.167 176.742 176.600 -0.042 0.000 0.999 6 K CA -0.117 56.109 56.287 -0.100 0.000 0.980 6 K CB 0.933 33.281 32.500 -0.252 0.000 0.919 6 K HN 0.471 nan 8.250 nan 0.000 0.484 7 V N 1.253 121.162 119.914 -0.008 0.000 2.690 7 V HA -0.015 4.105 4.120 -0.000 0.000 0.240 7 V C 0.373 176.499 176.094 0.053 0.000 1.078 7 V CA 0.890 63.194 62.300 0.006 0.000 1.102 7 V CB -0.201 31.607 31.823 -0.025 0.000 0.800 7 V HN 1.002 nan 8.190 nan 0.000 0.479 8 E N -0.267 120.005 120.200 0.119 0.000 2.403 8 E HA 0.210 4.560 4.350 -0.000 0.000 0.280 8 E C -1.306 175.463 176.600 0.281 0.000 1.101 8 E CA -0.824 55.677 56.400 0.169 0.000 0.856 8 E CB 1.489 31.254 29.700 0.107 0.000 1.303 8 E HN 0.050 nan 8.360 nan 0.000 0.441 9 K N 1.885 122.420 120.400 0.225 0.000 2.416 9 K HA 0.159 4.479 4.320 -0.000 0.000 0.283 9 K C 0.963 177.583 176.600 0.034 0.000 1.037 9 K CA 0.254 56.572 56.287 0.051 0.000 0.995 9 K CB 0.239 32.734 32.500 -0.007 0.000 0.938 9 K HN 0.556 nan 8.250 nan 0.000 0.475 10 I N 0.283 120.850 120.570 -0.004 0.000 3.883 10 I HA 0.356 4.526 4.170 -0.000 0.000 0.305 10 I C 0.754 176.853 176.117 -0.030 0.000 1.247 10 I CA -0.347 60.970 61.300 0.029 0.000 1.350 10 I CB 0.800 38.870 38.000 0.117 0.000 1.194 10 I HN 0.547 nan 8.210 nan 0.000 0.441 11 G N 0.481 109.231 108.800 -0.083 0.000 2.645 11 G HA2 0.427 4.387 3.960 -0.000 0.000 0.292 11 G HA3 0.427 4.387 3.960 -0.000 0.000 0.292 11 G C -0.664 174.164 174.900 -0.120 0.000 1.415 11 G CA -0.142 44.904 45.100 -0.091 0.000 0.785 11 G HN 0.015 nan 8.290 nan 0.000 0.483 12 E N -1.275 118.867 120.200 -0.097 0.000 2.421 12 E HA 0.390 4.740 4.350 -0.000 0.000 0.209 12 E C 1.229 177.783 176.600 -0.075 0.000 0.871 12 E CA 1.093 57.436 56.400 -0.095 0.000 1.064 12 E CB 0.526 30.177 29.700 -0.083 0.000 1.075 12 E HN 1.449 nan 8.360 nan 0.000 0.513 13 G N 0.147 108.908 108.800 -0.065 0.000 2.992 13 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.340 13 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.340 13 G C 0.842 175.725 174.900 -0.028 0.000 1.539 13 G CA 0.341 45.418 45.100 -0.038 0.000 0.997 13 G HN 0.326 nan 8.290 nan 0.000 0.561 14 T N -3.219 111.337 114.554 0.003 0.000 2.995 14 T HA -0.002 4.348 4.350 -0.000 0.000 0.269 14 T C 1.659 176.386 174.700 0.044 0.000 1.091 14 T CA 2.245 64.356 62.100 0.017 0.000 1.128 14 T CB 0.090 68.986 68.868 0.046 0.000 0.891 14 T HN 0.740 nan 8.240 nan 0.000 0.492 15 Y N 0.908 121.192 120.300 -0.028 0.000 2.563 15 Y HA 0.522 5.072 4.550 -0.000 0.000 0.250 15 Y C 0.868 176.756 175.900 -0.020 0.000 1.126 15 Y CA -0.395 57.694 58.100 -0.018 0.000 1.231 15 Y CB 1.399 39.855 38.460 -0.005 0.000 1.288 15 Y HN 0.498 nan 8.280 nan 0.000 0.537 16 G N -0.460 108.385 108.800 0.075 0.000 2.547 16 G HA2 0.395 4.355 3.960 -0.000 0.000 0.291 16 G HA3 0.395 4.355 3.960 -0.000 0.000 0.291 16 G C -1.787 173.094 174.900 -0.032 0.000 1.471 16 G CA -0.778 44.336 45.100 0.023 0.000 0.798 16 G HN -0.157 nan 8.290 nan 0.000 0.504 17 V N 0.101 119.968 119.914 -0.079 0.000 2.673 17 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 17 V C 0.473 176.422 176.094 -0.241 0.000 1.046 17 V CA -0.009 62.169 62.300 -0.203 0.000 1.126 17 V CB 1.085 32.743 31.823 -0.276 0.000 0.934 17 V HN 0.563 nan 8.190 nan 0.000 0.487 18 V N 5.598 125.330 119.914 -0.304 0.000 2.495 18 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 18 V C -0.824 175.091 176.094 -0.298 0.000 1.031 18 V CA -0.817 61.381 62.300 -0.169 0.000 0.871 18 V CB 1.371 33.158 31.823 -0.060 0.000 0.988 18 V HN 0.710 nan 8.190 nan 0.000 0.432 19 Y N 1.636 121.998 120.300 0.103 0.000 2.524 19 Y HA 0.541 5.091 4.550 -0.000 0.000 0.344 19 Y C 0.261 176.222 175.900 0.102 0.000 1.012 19 Y CA -0.986 57.166 58.100 0.086 0.000 1.068 19 Y CB 1.743 40.239 38.460 0.060 0.000 1.249 19 Y HN 0.512 nan 8.280 nan 0.000 0.468 20 K N 1.619 122.179 120.400 0.267 0.000 2.298 20 K HA 0.748 5.068 4.320 -0.000 0.000 0.280 20 K C -0.951 175.665 176.600 0.027 0.000 1.032 20 K CA -0.099 56.253 56.287 0.109 0.000 0.958 20 K CB 0.443 32.940 32.500 -0.005 0.000 0.978 20 K HN 0.838 nan 8.250 nan 0.000 0.472 21 A N 3.619 126.402 122.820 -0.060 0.000 2.593 21 A HA 0.644 4.964 4.320 -0.000 0.000 0.290 21 A C -1.586 175.989 177.584 -0.015 0.000 1.126 21 A CA -1.125 50.885 52.037 -0.045 0.000 0.695 21 A CB 1.261 20.208 19.000 -0.089 0.000 1.290 21 A HN 0.895 nan 8.150 nan 0.000 0.414 22 R N 0.945 121.486 120.500 0.068 0.000 2.686 22 R HA 0.538 4.878 4.340 -0.000 0.000 0.286 22 R C -0.866 175.545 176.300 0.185 0.000 0.969 22 R CA -0.869 55.292 56.100 0.101 0.000 0.898 22 R CB 1.278 31.579 30.300 0.003 0.000 1.183 22 R HN 0.548 nan 8.270 nan 0.000 0.456 23 N N 2.384 121.169 118.700 0.142 0.000 2.427 23 N HA -0.026 4.714 4.740 -0.000 0.000 0.269 23 N C 0.071 175.523 175.510 -0.097 0.000 1.235 23 N CA 0.273 53.267 53.050 -0.092 0.000 0.934 23 N CB 0.931 39.369 38.487 -0.081 0.000 1.121 23 N HN 0.651 nan 8.380 nan 0.000 0.480 24 K N 2.833 123.150 120.400 -0.138 0.000 2.127 24 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 24 K C 1.560 178.103 176.600 -0.095 0.000 1.047 24 K CA 1.440 57.665 56.287 -0.102 0.000 0.927 24 K CB 0.169 32.602 32.500 -0.112 0.000 0.716 24 K HN 0.532 nan 8.250 nan 0.000 0.450 25 L N -0.446 120.703 121.223 -0.123 0.000 2.130 25 L HA -0.076 4.264 4.340 -0.000 0.000 0.200 25 L C 2.579 179.405 176.870 -0.073 0.000 1.075 25 L CA 1.365 56.147 54.840 -0.097 0.000 0.768 25 L CB -0.609 41.381 42.059 -0.115 0.000 0.933 25 L HN 0.288 nan 8.230 nan 0.000 0.451 26 T N -3.527 110.983 114.554 -0.074 0.000 3.067 26 T HA 0.152 4.502 4.350 -0.000 0.000 0.261 26 T C 1.565 176.249 174.700 -0.028 0.000 1.110 26 T CA 0.623 62.697 62.100 -0.043 0.000 1.113 26 T CB 0.363 69.212 68.868 -0.033 0.000 0.917 26 T HN 0.498 nan 8.240 nan 0.000 0.499 27 G N 1.427 110.209 108.800 -0.030 0.000 2.205 27 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 27 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 27 G C -0.089 174.810 174.900 -0.001 0.000 0.980 27 G CA 0.323 45.412 45.100 -0.018 0.000 0.632 27 G HN 0.916 nan 8.290 nan 0.000 0.533 28 E N 0.688 120.897 120.200 0.016 0.000 2.415 28 E HA 0.348 4.698 4.350 -0.000 0.000 0.263 28 E C 0.383 177.019 176.600 0.060 0.000 0.995 28 E CA -0.312 56.115 56.400 0.045 0.000 0.915 28 E CB 0.548 30.286 29.700 0.065 0.000 0.951 28 E HN 0.189 nan 8.360 nan 0.000 0.449 29 V N 5.765 125.699 119.914 0.035 0.000 2.546 29 V HA 0.331 4.451 4.120 -0.000 0.000 0.284 29 V C 0.288 176.426 176.094 0.074 0.000 1.050 29 V CA -0.249 62.034 62.300 -0.027 0.000 0.981 29 V CB 0.943 32.666 31.823 -0.167 0.000 0.990 29 V HN 0.597 nan 8.190 nan 0.000 0.474 30 V N 1.674 121.619 119.914 0.052 0.000 3.181 30 V HA 1.042 5.162 4.120 -0.000 0.000 0.308 30 V C -0.426 175.785 176.094 0.194 0.000 1.214 30 V CA -0.946 61.446 62.300 0.153 0.000 1.053 30 V CB 1.935 33.801 31.823 0.071 0.000 1.069 30 V HN 1.099 nan 8.190 nan 0.000 0.441 31 A N 2.112 125.096 122.820 0.273 0.000 2.342 31 A HA 0.913 5.233 4.320 -0.000 0.000 0.323 31 A C -0.914 176.820 177.584 0.250 0.000 1.125 31 A CA -0.704 51.514 52.037 0.303 0.000 0.785 31 A CB 1.212 20.413 19.000 0.335 0.000 1.221 31 A HN 1.021 nan 8.150 nan 0.000 0.463 32 L N 2.609 123.971 121.223 0.232 0.000 2.316 32 L HA 0.412 4.752 4.340 -0.000 0.000 0.280 32 L C 0.191 177.279 176.870 0.365 0.000 1.006 32 L CA -0.454 54.536 54.840 0.252 0.000 0.836 32 L CB 1.680 43.828 42.059 0.149 0.000 1.221 32 L HN 0.699 nan 8.230 nan 0.000 0.418 33 K N 4.048 124.668 120.400 0.366 0.000 2.297 33 K HA 0.198 4.518 4.320 -0.000 0.000 0.286 33 K C -0.362 176.369 176.600 0.218 0.000 1.053 33 K CA -0.391 56.061 56.287 0.275 0.000 0.940 33 K CB 1.005 33.699 32.500 0.325 0.000 1.019 33 K HN 0.408 nan 8.250 nan 0.000 0.475 34 K N 5.766 126.238 120.400 0.118 0.000 2.234 34 K HA 0.250 4.570 4.320 -0.000 0.000 0.277 34 K C -0.783 175.769 176.600 -0.081 0.000 1.038 34 K CA -0.430 55.769 56.287 -0.148 0.000 0.888 34 K CB 0.567 33.042 32.500 -0.042 0.000 1.091 34 K HN 0.540 nan 8.250 nan 0.000 0.467 35 I N 5.032 125.531 120.570 -0.117 0.000 2.330 35 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 35 I C 0.264 176.363 176.117 -0.029 0.000 1.001 35 I CA -0.743 60.557 61.300 0.000 0.000 1.193 35 I CB 1.448 39.471 38.000 0.039 0.000 1.345 35 I HN 0.414 nan 8.210 nan 0.000 0.461 36 R N 5.938 126.452 120.500 0.023 0.000 2.267 36 R HA 0.312 4.652 4.340 -0.000 0.000 0.319 36 R C 0.619 176.943 176.300 0.040 0.000 1.067 36 R CA -0.164 55.941 56.100 0.009 0.000 0.936 36 R CB 1.049 31.355 30.300 0.010 0.000 1.006 36 R HN 0.699 nan 8.270 nan 0.000 0.452 37 L N 1.834 123.068 121.223 0.019 0.000 2.221 37 L HA -0.058 4.282 4.340 -0.000 0.000 0.202 37 L C 0.714 177.603 176.870 0.031 0.000 1.074 37 L CA 0.778 55.636 54.840 0.030 0.000 0.795 37 L CB -0.250 41.822 42.059 0.021 0.000 0.960 37 L HN 0.760 nan 8.230 nan 0.000 0.458 38 D N -1.506 118.908 120.400 0.023 0.000 3.044 38 D HA -0.324 4.316 4.640 -0.000 0.000 0.223 38 D C 0.580 176.894 176.300 0.022 0.000 1.191 38 D CA 1.164 55.177 54.000 0.022 0.000 0.881 38 D CB -1.478 39.334 40.800 0.020 0.000 1.115 38 D HN 0.481 nan 8.370 nan 0.000 0.408 39 T N -1.957 112.612 114.554 0.024 0.000 13.925 39 T HA -0.393 3.957 4.350 -0.000 0.000 0.419 39 T C 0.342 175.054 174.700 0.021 0.000 1.441 39 T CA 1.148 63.261 62.100 0.022 0.000 2.340 39 T CB -1.323 67.557 68.868 0.021 0.000 2.771 39 T HN 0.554 nan 8.240 nan 0.000 0.385 40 E N 3.259 123.471 120.200 0.019 0.000 1.979 40 E HA 0.367 4.717 4.350 -0.000 0.000 0.285 40 E C 0.160 176.771 176.600 0.018 0.000 1.188 40 E CA 0.501 56.911 56.400 0.018 0.000 1.214 40 E CB -0.191 29.518 29.700 0.015 0.000 1.210 40 E HN 0.674 nan 8.360 nan 0.000 0.477 41 T N 0.995 115.562 114.554 0.021 0.000 3.560 41 T HA 0.077 4.427 4.350 -0.000 0.000 0.217 41 T C 0.889 175.603 174.700 0.023 0.000 0.934 41 T CA -0.370 61.743 62.100 0.022 0.000 1.074 41 T CB 0.168 69.052 68.868 0.026 0.000 1.156 41 T HN 0.081 nan 8.240 nan 0.000 0.342 42 E N 0.670 120.886 120.200 0.027 0.000 2.572 42 E HA 0.433 4.783 4.350 -0.000 0.000 0.220 42 E C 1.139 177.751 176.600 0.020 0.000 0.945 42 E CA 0.709 57.124 56.400 0.025 0.000 1.070 42 E CB 1.206 30.925 29.700 0.032 0.000 1.090 42 E HN 0.649 nan 8.360 nan 0.000 0.506 43 G N 1.131 109.944 108.800 0.022 0.000 2.514 43 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.265 43 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.265 43 G C -0.020 174.889 174.900 0.015 0.000 1.150 43 G CA -0.052 45.059 45.100 0.018 0.000 0.959 43 G HN 0.084 nan 8.290 nan 0.000 0.556 44 V N 3.308 123.224 119.914 0.004 0.000 2.461 44 V HA 0.475 4.595 4.120 -0.000 0.000 0.275 44 V C -1.429 174.644 176.094 -0.035 0.000 1.047 44 V CA -0.707 61.588 62.300 -0.009 0.000 0.955 44 V CB 0.966 32.783 31.823 -0.009 0.000 0.988 44 V HN 0.636 nan 8.190 nan 0.000 0.471 45 P HA 0.149 nan 4.420 nan 0.000 0.269 45 P C 0.947 178.150 177.300 -0.162 0.000 1.209 45 P CA -0.169 62.844 63.100 -0.145 0.000 0.776 45 P CB 0.637 32.133 31.700 -0.340 0.000 0.876 46 S N 0.144 115.762 115.700 -0.136 0.000 2.382 46 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 46 S C 1.862 176.383 174.600 -0.132 0.000 1.027 46 S CA 1.778 59.920 58.200 -0.098 0.000 0.991 46 S CB -1.655 61.512 63.200 -0.056 0.000 0.823 46 S HN 0.469 nan 8.310 nan 0.000 0.469 47 T N 2.626 117.042 114.554 -0.231 0.000 2.624 47 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 47 T C 2.012 176.599 174.700 -0.188 0.000 1.050 47 T CA 2.181 64.114 62.100 -0.278 0.000 1.163 47 T CB -0.860 67.609 68.868 -0.665 0.000 0.861 47 T HN 0.700 nan 8.240 nan 0.000 0.443 48 A N -0.078 122.624 122.820 -0.197 0.000 1.935 48 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 48 A C 2.137 179.695 177.584 -0.044 0.000 1.178 48 A CA 0.743 52.727 52.037 -0.089 0.000 0.640 48 A CB -0.498 18.457 19.000 -0.076 0.000 0.825 48 A HN 0.405 nan 8.150 nan 0.000 0.447 49 I N 0.309 120.846 120.570 -0.056 0.000 2.113 49 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 49 I C 2.583 178.687 176.117 -0.023 0.000 1.064 49 I CA 1.737 63.016 61.300 -0.035 0.000 1.320 49 I CB -0.537 37.440 38.000 -0.037 0.000 1.028 49 I HN 0.266 nan 8.210 nan 0.000 0.406 50 R N -0.278 120.208 120.500 -0.024 0.000 2.066 50 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 50 R C 2.280 178.594 176.300 0.023 0.000 1.131 50 R CA 1.652 57.751 56.100 -0.003 0.000 0.955 50 R CB -0.426 29.871 30.300 -0.004 0.000 0.851 50 R HN 0.486 nan 8.270 nan 0.000 0.432 51 E N 0.954 121.176 120.200 0.037 0.000 2.031 51 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 51 E C 1.835 178.470 176.600 0.057 0.000 0.994 51 E CA 1.487 57.943 56.400 0.092 0.000 0.800 51 E CB -0.083 29.688 29.700 0.118 0.000 0.752 51 E HN 0.271 nan 8.360 nan 0.000 0.447 52 I N 1.119 121.708 120.570 0.030 0.000 2.163 52 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 52 I C 2.762 178.869 176.117 -0.017 0.000 1.081 52 I CA 1.399 62.700 61.300 0.001 0.000 1.353 52 I CB -0.440 37.556 38.000 -0.006 0.000 1.054 52 I HN 0.233 nan 8.210 nan 0.000 0.407 53 S N 1.105 116.796 115.700 -0.014 0.000 2.423 53 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 53 S C 1.954 176.541 174.600 -0.023 0.000 1.014 53 S CA 0.828 59.016 58.200 -0.019 0.000 0.965 53 S CB -0.694 62.496 63.200 -0.017 0.000 0.785 53 S HN 0.402 nan 8.310 nan 0.000 0.495 54 L N -0.146 121.062 121.223 -0.025 0.000 2.095 54 L HA 0.098 4.438 4.340 -0.000 0.000 0.204 54 L C 2.474 179.273 176.870 -0.118 0.000 1.080 54 L CA 0.448 55.261 54.840 -0.044 0.000 0.759 54 L CB -0.512 41.544 42.059 -0.006 0.000 0.914 54 L HN 0.290 nan 8.230 nan 0.000 0.439 55 L N 0.311 121.440 121.223 -0.156 0.000 2.131 55 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 55 L C 2.438 179.247 176.870 -0.102 0.000 1.092 55 L CA 1.650 56.361 54.840 -0.214 0.000 0.759 55 L CB -0.780 41.205 42.059 -0.124 0.000 0.903 55 L HN 0.172 nan 8.230 nan 0.000 0.435 56 K N -0.650 119.715 120.400 -0.058 0.000 2.147 56 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 56 K C 1.752 178.352 176.600 0.001 0.000 1.049 56 K CA 1.098 57.369 56.287 -0.027 0.000 0.936 56 K CB 0.054 32.541 32.500 -0.022 0.000 0.722 56 K HN 0.453 nan 8.250 nan 0.000 0.446 57 E N 0.610 120.815 120.200 0.008 0.000 2.158 57 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 57 E C 0.857 177.525 176.600 0.113 0.000 0.982 57 E CA 0.591 57.029 56.400 0.063 0.000 0.823 57 E CB 0.105 29.844 29.700 0.064 0.000 0.766 57 E HN 0.273 nan 8.360 nan 0.000 0.468 58 L N 2.953 124.205 121.223 0.048 0.000 2.648 58 L HA 0.141 4.481 4.340 -0.000 0.000 0.238 58 L C 0.458 177.369 176.870 0.068 0.000 1.316 58 L CA -0.276 54.631 54.840 0.111 0.000 1.241 58 L CB -0.583 41.429 42.059 -0.079 0.000 1.499 58 L HN -0.009 nan 8.230 nan 0.000 0.411 59 N N 1.761 120.519 118.700 0.097 0.000 2.414 59 N HA 0.136 4.876 4.740 -0.000 0.000 0.256 59 N C -1.061 174.321 175.510 -0.213 0.000 1.029 59 N CA -0.181 52.855 53.050 -0.025 0.000 0.948 59 N CB 0.654 39.144 38.487 0.006 0.000 1.102 59 N HN 0.452 nan 8.380 nan 0.000 0.496 60 H N 3.174 121.988 119.070 -0.427 0.000 3.112 60 H HA 0.259 4.815 4.556 -0.000 0.000 0.347 60 H C -2.232 172.888 175.328 -0.345 0.000 1.188 60 H CA -0.998 54.660 56.048 -0.649 0.000 1.240 60 H CB 1.865 30.842 29.762 -1.307 0.000 1.920 60 H HN 0.310 nan 8.280 nan 0.000 0.535 61 P HA -0.048 nan 4.420 nan 0.000 0.231 61 P C -0.264 176.955 177.300 -0.136 0.000 1.158 61 P CA 1.001 63.913 63.100 -0.313 0.000 0.763 61 P CB 0.155 31.645 31.700 -0.350 0.000 0.805 62 N N -0.653 118.101 118.700 0.090 0.000 2.238 62 N HA 0.242 4.982 4.740 -0.000 0.000 0.222 62 N C -0.018 175.547 175.510 0.092 0.000 1.133 62 N CA -0.135 52.983 53.050 0.114 0.000 0.854 62 N CB 0.335 38.902 38.487 0.132 0.000 1.041 62 N HN 0.139 nan 8.380 nan 0.000 0.510 63 I N 0.621 121.246 120.570 0.092 0.000 2.582 63 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 63 I C -0.080 176.078 176.117 0.068 0.000 1.066 63 I CA -1.237 60.121 61.300 0.097 0.000 1.053 63 I CB 2.292 40.333 38.000 0.069 0.000 1.241 63 I HN -0.267 nan 8.210 nan 0.000 0.421 64 V N 4.962 124.941 119.914 0.108 0.000 2.694 64 V HA -0.040 4.080 4.120 -0.000 0.000 0.306 64 V C 0.574 176.761 176.094 0.156 0.000 1.054 64 V CA 0.073 62.438 62.300 0.109 0.000 1.161 64 V CB 0.377 32.246 31.823 0.077 0.000 0.916 64 V HN 0.653 nan 8.190 nan 0.000 0.490 65 K N 3.645 124.137 120.400 0.152 0.000 2.258 65 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 65 K C -0.721 175.989 176.600 0.183 0.000 1.051 65 K CA -0.751 55.608 56.287 0.121 0.000 0.923 65 K CB 0.843 33.382 32.500 0.065 0.000 1.046 65 K HN 0.489 nan 8.250 nan 0.000 0.474 66 L N 6.428 127.686 121.223 0.059 0.000 2.278 66 L HA 0.165 4.505 4.340 -0.000 0.000 0.287 66 L C 0.298 177.096 176.870 -0.120 0.000 1.072 66 L CA 0.382 55.112 54.840 -0.185 0.000 0.819 66 L CB 0.741 42.646 42.059 -0.258 0.000 1.176 66 L HN 0.807 nan 8.230 nan 0.000 0.435 67 L N 2.860 124.007 121.223 -0.126 0.000 2.202 67 L HA 0.303 4.643 4.340 -0.000 0.000 0.205 67 L C 0.053 176.897 176.870 -0.043 0.000 1.083 67 L CA 0.375 55.189 54.840 -0.043 0.000 0.790 67 L CB 0.006 42.072 42.059 0.012 0.000 0.942 67 L HN 0.636 nan 8.230 nan 0.000 0.452 68 D N -1.884 118.463 120.400 -0.089 0.000 2.683 68 D HA 0.352 4.992 4.640 -0.000 0.000 0.246 68 D C -1.535 174.736 176.300 -0.048 0.000 1.238 68 D CA -0.193 53.789 54.000 -0.030 0.000 0.759 68 D CB 2.554 43.375 40.800 0.036 0.000 1.349 68 D HN -0.303 nan 8.370 nan 0.000 0.426 69 V N 1.867 121.801 119.914 0.033 0.000 2.443 69 V HA 0.531 4.651 4.120 -0.000 0.000 0.293 69 V C 0.118 176.286 176.094 0.124 0.000 1.021 69 V CA -0.691 61.656 62.300 0.078 0.000 0.848 69 V CB 1.315 33.204 31.823 0.111 0.000 0.998 69 V HN 0.435 nan 8.190 nan 0.000 0.424 70 I N 5.479 126.085 120.570 0.060 0.000 2.307 70 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 70 I C 0.602 176.700 176.117 -0.032 0.000 1.021 70 I CA -0.259 60.984 61.300 -0.094 0.000 1.224 70 I CB 0.637 38.640 38.000 0.006 0.000 1.376 70 I HN 0.753 nan 8.210 nan 0.000 0.470 71 H N 3.742 122.867 119.070 0.091 0.000 2.499 71 H HA 0.205 4.761 4.556 -0.000 0.000 0.262 71 H C 0.643 176.008 175.328 0.062 0.000 1.363 71 H CA -0.515 55.571 56.048 0.063 0.000 1.072 71 H CB -0.685 29.099 29.762 0.037 0.000 1.602 71 H HN 0.562 nan 8.280 nan 0.000 0.526 72 T N -0.916 113.686 114.554 0.079 0.000 2.625 72 T HA -0.084 4.266 4.350 -0.000 0.000 0.357 72 T C 1.209 175.959 174.700 0.083 0.000 1.053 72 T CA 0.336 62.481 62.100 0.075 0.000 1.037 72 T CB 0.917 69.837 68.868 0.086 0.000 1.123 72 T HN 0.373 nan 8.240 nan 0.000 0.520 73 E N 0.398 120.638 120.200 0.066 0.000 2.107 73 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 73 E C 1.968 178.596 176.600 0.046 0.000 0.982 73 E CA 1.806 58.239 56.400 0.054 0.000 0.809 73 E CB -0.391 29.336 29.700 0.045 0.000 0.756 73 E HN 0.911 nan 8.360 nan 0.000 0.459 74 N N -0.869 117.859 118.700 0.046 0.000 2.463 74 N HA 0.120 4.860 4.740 -0.000 0.000 0.183 74 N C 0.241 175.762 175.510 0.019 0.000 1.064 74 N CA -0.037 53.034 53.050 0.035 0.000 0.879 74 N CB 0.489 38.998 38.487 0.037 0.000 1.148 74 N HN -0.154 nan 8.380 nan 0.000 0.451 75 K N -0.160 120.250 120.400 0.017 0.000 2.444 75 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 75 K C -1.971 174.606 176.600 -0.039 0.000 0.993 75 K CA -0.863 55.391 56.287 -0.056 0.000 0.847 75 K CB 2.628 35.031 32.500 -0.161 0.000 1.340 75 K HN -0.106 nan 8.250 nan 0.000 0.446 76 L N 2.099 123.259 121.223 -0.106 0.000 2.333 76 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 76 L C -1.714 175.072 176.870 -0.141 0.000 1.004 76 L CA -0.296 54.524 54.840 -0.034 0.000 0.820 76 L CB 0.865 42.925 42.059 0.003 0.000 1.247 76 L HN 0.488 nan 8.230 nan 0.000 0.416 77 Y N 4.881 125.199 120.300 0.031 0.000 2.335 77 Y HA 0.546 5.096 4.550 -0.000 0.000 0.338 77 Y C -0.446 175.445 175.900 -0.015 0.000 0.977 77 Y CA -0.654 57.458 58.100 0.020 0.000 1.114 77 Y CB 1.564 40.017 38.460 -0.011 0.000 1.182 77 Y HN 0.314 nan 8.280 nan 0.000 0.463 78 L N 4.833 126.137 121.223 0.135 0.000 2.264 78 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 78 L C -0.720 176.059 176.870 -0.151 0.000 1.044 78 L CA -1.083 53.712 54.840 -0.074 0.000 0.807 78 L CB 0.912 42.901 42.059 -0.117 0.000 1.192 78 L HN 0.301 nan 8.230 nan 0.000 0.425 79 V N 3.934 123.693 119.914 -0.257 0.000 2.348 79 V HA 0.351 4.471 4.120 -0.000 0.000 0.270 79 V C -0.109 175.822 176.094 -0.272 0.000 1.037 79 V CA -0.172 62.013 62.300 -0.192 0.000 0.872 79 V CB 0.480 32.230 31.823 -0.122 0.000 1.002 79 V HN 0.392 nan 8.190 nan 0.000 0.464 80 F N 2.205 122.180 119.950 0.042 0.000 2.483 80 F HA 0.469 4.996 4.527 0.000 0.000 0.329 80 F C 0.896 176.743 175.800 0.079 0.000 1.064 80 F CA -1.127 56.908 58.000 0.057 0.000 0.986 80 F CB 1.143 40.180 39.000 0.060 0.000 1.218 80 F HN 0.615 nan 8.300 nan 0.000 0.484 81 E N 0.944 121.312 120.200 0.280 0.000 2.442 81 E HA -0.017 4.333 4.350 -0.000 0.000 0.262 81 E C -1.071 175.673 176.600 0.241 0.000 1.004 81 E CA -0.227 56.300 56.400 0.211 0.000 0.928 81 E CB 0.434 30.218 29.700 0.140 0.000 0.937 81 E HN 0.463 nan 8.360 nan 0.000 0.446 82 F N 3.521 123.523 119.950 0.088 0.000 2.438 82 F HA 0.345 4.872 4.527 -0.000 0.000 0.356 82 F C -1.108 174.724 175.800 0.054 0.000 1.099 82 F CA -0.629 57.414 58.000 0.072 0.000 1.185 82 F CB 0.493 39.535 39.000 0.069 0.000 1.115 82 F HN 0.396 nan 8.300 nan 0.000 0.526 83 L N 6.043 126.874 121.223 -0.653 0.000 2.346 83 L HA 0.271 4.611 4.340 -0.000 0.000 0.274 83 L C 0.998 177.373 176.870 -0.826 0.000 1.007 83 L CA -0.578 53.939 54.840 -0.538 0.000 0.818 83 L CB 1.400 43.283 42.059 -0.292 0.000 1.284 83 L HN 0.693 nan 8.230 nan 0.000 0.424 84 H N 1.781 120.541 119.070 -0.517 0.000 2.319 84 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 84 H C 0.073 175.250 175.328 -0.251 0.000 1.097 84 H CA 2.194 58.056 56.048 -0.309 0.000 1.285 84 H CB 0.418 30.124 29.762 -0.094 0.000 1.368 84 H HN 0.660 nan 8.280 nan 0.000 0.495 85 Q N -0.707 118.886 119.800 -0.345 0.000 2.804 85 Q HA 0.237 4.577 4.340 -0.000 0.000 0.302 85 Q C -1.699 174.165 176.000 -0.226 0.000 0.885 85 Q CA -0.697 54.919 55.803 -0.311 0.000 0.759 85 Q CB 1.363 29.874 28.738 -0.378 0.000 1.465 85 Q HN 0.256 nan 8.270 nan 0.000 0.432 86 D N 0.265 120.572 120.400 -0.156 0.000 2.294 86 D HA 0.201 4.841 4.640 -0.000 0.000 0.250 86 D C 0.684 176.953 176.300 -0.051 0.000 1.058 86 D CA -0.802 53.124 54.000 -0.124 0.000 0.950 86 D CB 1.141 41.876 40.800 -0.108 0.000 1.158 86 D HN 0.555 nan 8.370 nan 0.000 0.453 87 L N 0.716 121.906 121.223 -0.055 0.000 2.081 87 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 87 L C 2.077 179.029 176.870 0.137 0.000 1.080 87 L CA 2.004 56.882 54.840 0.063 0.000 0.754 87 L CB -0.788 41.270 42.059 -0.001 0.000 0.893 87 L HN 0.606 nan 8.230 nan 0.000 0.433 88 K N 0.356 120.787 120.400 0.052 0.000 1.987 88 K HA -0.281 4.039 4.320 -0.000 0.000 0.216 88 K C 2.268 178.906 176.600 0.062 0.000 1.051 88 K CA 2.291 58.610 56.287 0.053 0.000 0.942 88 K CB -0.532 31.978 32.500 0.016 0.000 0.722 88 K HN 0.304 nan 8.250 nan 0.000 0.444 89 K N -1.068 119.361 120.400 0.048 0.000 2.147 89 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 89 K C 2.111 178.768 176.600 0.096 0.000 1.049 89 K CA 1.319 57.633 56.287 0.044 0.000 0.936 89 K CB -0.298 32.207 32.500 0.009 0.000 0.722 89 K HN 0.226 nan 8.250 nan 0.000 0.446 90 F N 1.404 121.341 119.950 -0.021 0.000 2.171 90 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 90 F C 1.925 177.750 175.800 0.042 0.000 1.090 90 F CA 1.459 59.468 58.000 0.016 0.000 1.293 90 F CB -0.096 38.929 39.000 0.043 0.000 1.013 90 F HN -0.018 nan 8.300 nan 0.000 0.486 91 M N -0.306 119.279 119.600 -0.026 0.000 2.123 91 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 91 M C 1.898 178.132 176.300 -0.110 0.000 1.069 91 M CA 1.623 56.855 55.300 -0.114 0.000 1.133 91 M CB -0.600 32.010 32.600 0.017 0.000 1.356 91 M HN -0.016 nan 8.290 nan 0.000 0.415 92 D N 0.849 121.224 120.400 -0.041 0.000 2.133 92 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 92 D C 1.737 178.003 176.300 -0.057 0.000 0.997 92 D CA 1.754 55.736 54.000 -0.030 0.000 0.840 92 D CB -0.174 40.626 40.800 -0.000 0.000 0.947 92 D HN 0.358 nan 8.370 nan 0.000 0.452 93 A N -0.167 122.609 122.820 -0.073 0.000 2.239 93 A HA 0.039 4.359 4.320 -0.000 0.000 0.209 93 A C 1.683 179.188 177.584 -0.132 0.000 1.171 93 A CA 0.584 52.579 52.037 -0.071 0.000 0.768 93 A CB 0.192 19.178 19.000 -0.023 0.000 0.790 93 A HN 0.057 nan 8.150 nan 0.000 0.478 94 S N -1.116 114.458 115.700 -0.211 0.000 2.754 94 S HA 0.422 4.892 4.470 -0.000 0.000 0.247 94 S C 1.538 176.050 174.600 -0.146 0.000 1.031 94 S CA 0.203 58.265 58.200 -0.230 0.000 1.014 94 S CB 0.559 63.487 63.200 -0.452 0.000 0.918 94 S HN 0.665 nan 8.310 nan 0.000 0.519 95 A N 1.719 124.478 122.820 -0.102 0.000 1.902 95 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 95 A C 1.817 179.363 177.584 -0.063 0.000 1.181 95 A CA 1.349 53.342 52.037 -0.073 0.000 0.623 95 A CB -0.526 18.442 19.000 -0.052 0.000 0.818 95 A HN 0.508 nan 8.150 nan 0.000 0.443 96 L N -0.676 120.515 121.223 -0.054 0.000 2.095 96 L HA -0.082 4.258 4.340 -0.000 0.000 0.204 96 L C 2.794 179.635 176.870 -0.047 0.000 1.080 96 L CA 1.668 56.481 54.840 -0.044 0.000 0.759 96 L CB -0.888 41.151 42.059 -0.033 0.000 0.914 96 L HN 0.497 nan 8.230 nan 0.000 0.439 97 T N -2.003 112.519 114.554 -0.053 0.000 2.894 97 T HA 0.346 4.696 4.350 -0.000 0.000 0.258 97 T C 1.069 175.734 174.700 -0.059 0.000 1.043 97 T CA 0.382 62.450 62.100 -0.054 0.000 1.141 97 T CB -0.274 68.561 68.868 -0.055 0.000 0.873 97 T HN 0.467 nan 8.240 nan 0.000 0.449 98 G N 1.398 110.152 108.800 -0.076 0.000 2.705 98 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.686 98 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.686 98 G C -0.581 174.273 174.900 -0.076 0.000 1.285 98 G CA -0.807 44.248 45.100 -0.075 0.000 0.800 98 G HN 0.618 nan 8.290 nan 0.000 0.611 99 I N 2.447 122.975 120.570 -0.069 0.000 2.618 99 I HA 0.177 4.347 4.170 -0.000 0.000 0.284 99 I C -1.418 174.703 176.117 0.005 0.000 1.146 99 I CA -1.367 59.919 61.300 -0.024 0.000 1.425 99 I CB 0.563 38.594 38.000 0.053 0.000 1.383 99 I HN 0.257 nan 8.210 nan 0.000 0.562 100 P HA -0.092 nan 4.420 nan 0.000 0.264 100 P C 0.537 177.844 177.300 0.010 0.000 1.183 100 P CA -0.184 62.914 63.100 -0.004 0.000 0.763 100 P CB 0.555 32.247 31.700 -0.014 0.000 0.807 101 L N 7.443 128.679 121.223 0.022 0.000 2.013 101 L HA -0.109 4.231 4.340 -0.000 0.000 0.212 101 L C -0.929 175.959 176.870 0.029 0.000 1.073 101 L CA 2.530 57.404 54.840 0.057 0.000 0.753 101 L CB -2.103 39.994 42.059 0.064 0.000 0.890 101 L HN 0.395 nan 8.230 nan 0.000 0.432 102 P HA -0.152 nan 4.420 nan 0.000 0.219 102 P C 1.826 179.085 177.300 -0.069 0.000 1.146 102 P CA 0.974 64.044 63.100 -0.051 0.000 0.808 102 P CB -0.058 31.609 31.700 -0.055 0.000 0.779 103 L N -1.138 120.031 121.223 -0.090 0.000 2.179 103 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 103 L C 2.056 178.781 176.870 -0.243 0.000 1.096 103 L CA 1.437 56.137 54.840 -0.233 0.000 0.779 103 L CB -0.981 40.928 42.059 -0.250 0.000 0.922 103 L HN -0.125 nan 8.230 nan 0.000 0.443 104 I N -0.569 119.986 120.570 -0.025 0.000 2.163 104 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 104 I C 2.495 178.730 176.117 0.197 0.000 1.081 104 I CA 1.328 62.710 61.300 0.137 0.000 1.353 104 I CB -0.351 37.790 38.000 0.235 0.000 1.054 104 I HN 0.231 nan 8.210 nan 0.000 0.407 105 K N 0.244 120.744 120.400 0.166 0.000 2.113 105 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 105 K C 2.345 179.074 176.600 0.215 0.000 1.047 105 K CA 1.872 58.262 56.287 0.173 0.000 0.928 105 K CB -0.077 32.354 32.500 -0.115 0.000 0.716 105 K HN 0.167 nan 8.250 nan 0.000 0.446 106 S N -0.691 115.069 115.700 0.099 0.000 2.348 106 S HA -0.090 4.380 4.470 -0.000 0.000 0.219 106 S C 1.775 176.540 174.600 0.274 0.000 1.033 106 S CA 0.557 58.830 58.200 0.122 0.000 0.974 106 S CB -0.309 62.904 63.200 0.022 0.000 0.868 106 S HN 0.321 nan 8.310 nan 0.000 0.459 107 Y N 1.364 121.715 120.300 0.085 0.000 2.151 107 Y HA -0.103 4.447 4.550 0.000 0.000 0.284 107 Y C 2.292 178.222 175.900 0.050 0.000 1.166 107 Y CA 0.676 58.810 58.100 0.056 0.000 1.163 107 Y CB -1.174 37.327 38.460 0.069 0.000 0.974 107 Y HN 0.285 nan 8.280 nan 0.000 0.511 108 L N -1.238 120.140 121.223 0.257 0.000 2.044 108 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 108 L C 2.268 179.184 176.870 0.078 0.000 1.075 108 L CA 1.314 56.243 54.840 0.148 0.000 0.747 108 L CB -1.132 40.990 42.059 0.105 0.000 0.903 108 L HN 0.086 nan 8.230 nan 0.000 0.435 109 F N 0.303 120.150 119.950 -0.171 0.000 2.065 109 F HA -0.318 4.209 4.527 -0.000 0.000 0.298 109 F C 2.566 178.209 175.800 -0.262 0.000 1.112 109 F CA 2.171 59.838 58.000 -0.555 0.000 1.212 109 F CB -0.387 38.289 39.000 -0.540 0.000 0.975 109 F HN 0.220 nan 8.300 nan 0.000 0.476 110 Q N -0.125 119.668 119.800 -0.011 0.000 2.046 110 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 110 Q C 2.424 178.356 176.000 -0.112 0.000 0.975 110 Q CA 1.857 57.625 55.803 -0.058 0.000 0.836 110 Q CB -0.387 28.379 28.738 0.047 0.000 0.896 110 Q HN 0.456 nan 8.270 nan 0.000 0.428 111 L N 0.418 121.589 121.223 -0.087 0.000 2.012 111 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 111 L C 2.359 179.137 176.870 -0.152 0.000 1.073 111 L CA 1.066 55.837 54.840 -0.114 0.000 0.748 111 L CB -0.443 41.563 42.059 -0.089 0.000 0.891 111 L HN 0.282 nan 8.230 nan 0.000 0.431 112 L N -0.860 120.258 121.223 -0.175 0.000 2.127 112 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 112 L C 2.667 179.392 176.870 -0.241 0.000 1.089 112 L CA 1.248 55.973 54.840 -0.192 0.000 0.757 112 L CB -0.352 41.596 42.059 -0.185 0.000 0.899 112 L HN 0.363 nan 8.230 nan 0.000 0.434 113 Q N -0.788 118.827 119.800 -0.307 0.000 2.123 113 Q HA -0.114 4.226 4.340 -0.000 0.000 0.199 113 Q C 2.304 178.149 176.000 -0.259 0.000 0.966 113 Q CA 1.268 56.919 55.803 -0.254 0.000 0.845 113 Q CB -0.292 28.310 28.738 -0.226 0.000 0.907 113 Q HN 0.593 nan 8.270 nan 0.000 0.439 114 G N 0.898 109.557 108.800 -0.236 0.000 2.421 114 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 114 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 114 G C 1.323 176.089 174.900 -0.223 0.000 1.171 114 G CA 0.495 45.418 45.100 -0.296 0.000 0.775 114 G HN 0.214 nan 8.290 nan 0.000 0.543 115 L N 1.346 122.438 121.223 -0.217 0.000 2.093 115 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 115 L C 3.107 179.762 176.870 -0.357 0.000 1.085 115 L CA 1.823 56.476 54.840 -0.311 0.000 0.755 115 L CB -0.763 41.111 42.059 -0.309 0.000 0.904 115 L HN 0.256 nan 8.230 nan 0.000 0.435 116 A N -1.087 121.614 122.820 -0.198 0.000 1.883 116 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 116 A C 2.292 179.877 177.584 0.002 0.000 1.186 116 A CA 1.928 53.921 52.037 -0.072 0.000 0.624 116 A CB -1.196 17.780 19.000 -0.039 0.000 0.822 116 A HN 0.461 nan 8.150 nan 0.000 0.444 117 F N 0.409 120.221 119.950 -0.230 0.000 2.095 117 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 117 F C 2.606 178.323 175.800 -0.139 0.000 1.104 117 F CA 1.695 59.543 58.000 -0.252 0.000 1.232 117 F CB -0.612 38.033 39.000 -0.592 0.000 0.987 117 F HN 0.330 nan 8.300 nan 0.000 0.475 118 C N -0.086 119.245 119.300 0.051 0.000 2.388 118 C HA -0.254 4.206 4.460 -0.000 0.000 0.277 118 C C 2.750 177.911 174.990 0.285 0.000 1.210 118 C CA 1.478 60.589 59.018 0.155 0.000 1.743 118 C CB -1.550 26.314 27.740 0.207 0.000 2.047 118 C HN 0.516 nan 8.230 nan 0.000 0.458 119 H N 1.152 120.337 119.070 0.192 0.000 2.387 119 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 119 H C 2.521 177.985 175.328 0.228 0.000 1.090 119 H CA 1.947 58.165 56.048 0.282 0.000 1.332 119 H CB -0.889 28.999 29.762 0.210 0.000 1.386 119 H HN 0.634 nan 8.280 nan 0.000 0.516 120 S N 0.094 115.939 115.700 0.241 0.000 2.481 120 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 120 S C 0.940 175.560 174.600 0.033 0.000 0.996 120 S CA 0.636 58.910 58.200 0.124 0.000 0.942 120 S CB -0.257 62.995 63.200 0.086 0.000 0.768 120 S HN 0.416 nan 8.310 nan 0.000 0.520 121 H N 2.114 121.077 119.070 -0.179 0.000 2.550 121 H HA 0.400 4.956 4.556 -0.000 0.000 0.304 121 H C 0.485 175.710 175.328 -0.173 0.000 1.086 121 H CA -0.052 55.864 56.048 -0.219 0.000 1.089 121 H CB -0.218 29.355 29.762 -0.314 0.000 1.528 121 H HN 0.513 nan 8.280 nan 0.000 0.539 122 R N -1.873 118.527 120.500 -0.166 0.000 3.502 122 R HA -0.155 4.185 4.340 -0.000 0.000 0.266 122 R C -1.484 174.632 176.300 -0.307 0.000 1.077 122 R CA 0.636 56.341 56.100 -0.659 0.000 0.718 122 R CB -3.230 26.597 30.300 -0.789 0.000 1.120 122 R HN 0.109 nan 8.270 nan 0.000 0.457 123 V N 1.061 121.131 119.914 0.260 0.000 2.487 123 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 123 V C 0.485 176.933 176.094 0.591 0.000 1.028 123 V CA -0.901 61.634 62.300 0.392 0.000 0.860 123 V CB 1.819 33.823 31.823 0.303 0.000 0.991 123 V HN 0.285 nan 8.190 nan 0.000 0.427 124 L N 3.935 125.437 121.223 0.465 0.000 2.307 124 L HA 0.486 4.826 4.340 -0.000 0.000 0.282 124 L C 1.343 178.391 176.870 0.297 0.000 1.051 124 L CA -0.570 54.475 54.840 0.341 0.000 0.804 124 L CB 1.040 43.212 42.059 0.188 0.000 1.197 124 L HN 0.734 nan 8.230 nan 0.000 0.431 125 H N 4.117 123.292 119.070 0.175 0.000 2.355 125 H HA 0.050 4.606 4.556 -0.000 0.000 0.303 125 H C 0.811 176.122 175.328 -0.027 0.000 1.061 125 H CA 1.103 57.136 56.048 -0.026 0.000 1.368 125 H CB 0.555 30.209 29.762 -0.180 0.000 1.412 125 H HN 0.627 nan 8.280 nan 0.000 0.523 126 R N -0.272 120.351 120.500 0.205 0.000 4.016 126 R HA -0.193 4.147 4.340 -0.000 0.000 0.385 126 R C -0.498 175.870 176.300 0.114 0.000 1.158 126 R CA 1.195 57.373 56.100 0.130 0.000 1.117 126 R CB -1.486 28.870 30.300 0.094 0.000 1.635 126 R HN 0.303 nan 8.270 nan 0.000 0.560 127 D N 0.179 120.727 120.400 0.246 0.000 2.865 127 D HA 0.221 4.861 4.640 -0.000 0.000 0.347 127 D C -0.529 175.832 176.300 0.101 0.000 1.498 127 D CA -0.211 53.874 54.000 0.141 0.000 0.787 127 D CB 0.388 41.207 40.800 0.032 0.000 1.190 127 D HN 0.099 nan 8.370 nan 0.000 0.445 128 L N 2.152 123.370 121.223 -0.008 0.000 2.530 128 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 128 L C 0.570 177.248 176.870 -0.321 0.000 1.141 128 L CA 0.521 55.199 54.840 -0.270 0.000 0.905 128 L CB -0.046 41.864 42.059 -0.249 0.000 1.202 128 L HN 0.074 nan 8.230 nan 0.000 0.473 129 K N 2.933 123.091 120.400 -0.403 0.000 2.556 129 K HA 0.483 4.803 4.320 -0.000 0.000 0.274 129 K C -2.770 173.585 176.600 -0.409 0.000 0.966 129 K CA -1.700 54.179 56.287 -0.679 0.000 0.865 129 K CB 1.955 34.110 32.500 -0.576 0.000 1.444 129 K HN -0.141 nan 8.250 nan 0.000 0.433 130 P HA -0.241 nan 4.420 nan 0.000 0.216 130 P C 0.842 178.072 177.300 -0.116 0.000 1.150 130 P CA 1.271 64.279 63.100 -0.152 0.000 0.837 130 P CB 0.117 31.799 31.700 -0.030 0.000 0.786 131 Q N -1.397 118.337 119.800 -0.110 0.000 2.515 131 Q HA -0.022 4.318 4.340 -0.000 0.000 0.212 131 Q C 0.547 176.474 176.000 -0.122 0.000 0.970 131 Q CA 1.109 56.853 55.803 -0.097 0.000 0.941 131 Q CB -0.879 27.815 28.738 -0.074 0.000 0.998 131 Q HN 0.259 nan 8.270 nan 0.000 0.518 132 N N 0.382 118.993 118.700 -0.149 0.000 2.236 132 N HA 0.252 4.992 4.740 -0.000 0.000 0.196 132 N C -0.447 174.957 175.510 -0.177 0.000 1.114 132 N CA 0.099 53.061 53.050 -0.147 0.000 0.859 132 N CB 0.650 39.065 38.487 -0.119 0.000 0.982 132 N HN 0.221 nan 8.380 nan 0.000 0.493 133 L N 1.157 122.269 121.223 -0.185 0.000 2.296 133 L HA 0.489 4.829 4.340 -0.000 0.000 0.286 133 L C -0.383 176.367 176.870 -0.200 0.000 1.023 133 L CA -0.543 54.177 54.840 -0.199 0.000 0.812 133 L CB 1.670 43.605 42.059 -0.206 0.000 1.223 133 L HN -0.242 nan 8.230 nan 0.000 0.421 134 L N 5.110 126.207 121.223 -0.210 0.000 2.329 134 L HA 0.621 4.961 4.340 -0.000 0.000 0.279 134 L C -0.382 176.329 176.870 -0.264 0.000 1.014 134 L CA -0.521 54.185 54.840 -0.223 0.000 0.814 134 L CB 2.333 44.270 42.059 -0.202 0.000 1.257 134 L HN 0.569 nan 8.230 nan 0.000 0.424 135 I N 2.532 122.933 120.570 -0.281 0.000 2.509 135 I HA 0.485 4.655 4.170 -0.000 0.000 0.293 135 I C -0.925 175.075 176.117 -0.194 0.000 1.020 135 I CA -0.433 60.679 61.300 -0.313 0.000 1.088 135 I CB 1.845 39.578 38.000 -0.445 0.000 1.267 135 I HN 0.733 nan 8.210 nan 0.000 0.430 136 N N 3.310 121.932 118.700 -0.131 0.000 2.776 136 N HA 0.321 5.061 4.740 -0.000 0.000 0.319 136 N C 0.554 176.065 175.510 0.001 0.000 1.316 136 N CA 0.226 53.251 53.050 -0.042 0.000 0.890 136 N CB 0.307 38.769 38.487 -0.042 0.000 1.165 136 N HN 0.657 nan 8.380 nan 0.000 0.596 137 T N -3.840 110.721 114.554 0.011 0.000 3.065 137 T HA 0.111 4.461 4.350 -0.000 0.000 0.252 137 T C 0.349 175.054 174.700 0.009 0.000 1.099 137 T CA 0.280 62.387 62.100 0.012 0.000 1.063 137 T CB -0.285 68.564 68.868 -0.033 0.000 0.948 137 T HN 0.554 nan 8.240 nan 0.000 0.506 138 E N 1.377 121.581 120.200 0.006 0.000 2.437 138 E HA 0.308 4.658 4.350 -0.000 0.000 0.189 138 E C 1.383 177.998 176.600 0.025 0.000 1.054 138 E CA 0.284 56.690 56.400 0.010 0.000 0.874 138 E CB -0.019 29.683 29.700 0.002 0.000 1.011 138 E HN 0.682 nan 8.360 nan 0.000 0.474 139 G N 1.288 110.115 108.800 0.045 0.000 2.141 139 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 139 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 139 G C 0.370 175.363 174.900 0.155 0.000 0.982 139 G CA 0.070 45.234 45.100 0.107 0.000 0.662 139 G HN 0.547 nan 8.290 nan 0.000 0.527 140 A N -0.397 122.452 122.820 0.049 0.000 2.304 140 A HA 0.856 5.176 4.320 -0.000 0.000 0.301 140 A C -0.044 177.458 177.584 -0.137 0.000 1.132 140 A CA -0.176 51.856 52.037 -0.009 0.000 0.819 140 A CB 1.120 20.098 19.000 -0.036 0.000 1.094 140 A HN 1.312 nan 8.150 nan 0.000 0.492 141 I N 0.749 121.206 120.570 -0.189 0.000 2.608 141 I HA 0.547 4.716 4.170 -0.000 0.000 0.295 141 I C -0.869 175.138 176.117 -0.184 0.000 1.049 141 I CA -0.615 60.491 61.300 -0.323 0.000 1.063 141 I CB 1.760 39.398 38.000 -0.604 0.000 1.248 141 I HN 0.693 nan 8.210 nan 0.000 0.424 142 K N 7.547 127.844 120.400 -0.172 0.000 2.427 142 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 142 K C -1.318 175.226 176.600 -0.093 0.000 0.931 142 K CA -0.773 55.457 56.287 -0.095 0.000 0.793 142 K CB 2.268 34.732 32.500 -0.060 0.000 1.211 142 K HN 0.495 nan 8.250 nan 0.000 0.426 143 L N 2.202 123.398 121.223 -0.045 0.000 2.453 143 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 143 L C 0.318 177.250 176.870 0.103 0.000 1.182 143 L CA -0.059 54.749 54.840 -0.052 0.000 0.858 143 L CB 0.237 42.273 42.059 -0.038 0.000 1.120 143 L HN 0.767 nan 8.230 nan 0.000 0.474 144 A N 2.032 124.863 122.820 0.019 0.000 2.483 144 A HA 0.563 4.883 4.320 -0.000 0.000 0.286 144 A C -0.515 177.108 177.584 0.065 0.000 1.207 144 A CA -0.425 51.653 52.037 0.068 0.000 0.764 144 A CB 1.227 20.164 19.000 -0.105 0.000 1.341 144 A HN 0.752 nan 8.150 nan 0.000 0.428 145 D N -1.494 118.923 120.400 0.028 0.000 3.763 145 D HA -0.147 4.493 4.640 -0.000 0.000 0.232 145 D C -0.776 175.410 176.300 -0.191 0.000 1.108 145 D CA 0.720 54.704 54.000 -0.027 0.000 1.117 145 D CB -1.014 39.746 40.800 -0.068 0.000 0.846 145 D HN 0.423 nan 8.370 nan 0.000 0.405 146 F N 0.328 120.212 119.950 -0.110 0.000 2.668 146 F HA 0.336 4.863 4.527 -0.000 0.000 0.297 146 F C 2.241 177.962 175.800 -0.132 0.000 1.124 146 F CA 0.200 58.079 58.000 -0.202 0.000 1.353 146 F CB 0.579 39.543 39.000 -0.061 0.000 0.992 146 F HN 0.367 nan 8.300 nan 0.000 0.524 147 G N -0.161 108.650 108.800 0.018 0.000 2.470 147 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 147 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 147 G C 1.463 176.347 174.900 -0.025 0.000 1.121 147 G CA 0.520 45.628 45.100 0.014 0.000 0.766 147 G HN 0.431 nan 8.290 nan 0.000 0.553 148 L N 0.194 121.371 121.223 -0.077 0.000 2.693 148 L HA 0.486 4.826 4.340 -0.000 0.000 0.235 148 L C 1.626 178.460 176.870 -0.060 0.000 1.127 148 L CA -0.372 54.434 54.840 -0.057 0.000 0.914 148 L CB 0.136 42.163 42.059 -0.054 0.000 1.193 148 L HN 0.241 nan 8.230 nan 0.000 0.502 149 A N 1.204 123.977 122.820 -0.079 0.000 2.366 149 A HA 0.458 4.778 4.320 -0.000 0.000 0.250 149 A C 0.240 177.853 177.584 0.049 0.000 1.099 149 A CA -0.013 52.029 52.037 0.009 0.000 0.794 149 A CB 0.370 19.465 19.000 0.158 0.000 1.056 149 A HN 0.517 nan 8.150 nan 0.000 0.499 150 R N -0.924 119.620 120.500 0.073 0.000 2.692 150 R HA 0.628 4.968 4.340 -0.000 0.000 0.269 150 R C -0.989 175.336 176.300 0.041 0.000 1.030 150 R CA -0.262 55.846 56.100 0.013 0.000 0.882 150 R CB 1.117 31.362 30.300 -0.092 0.000 1.250 150 R HN 1.138 nan 8.270 nan 0.000 0.465 151 A N 2.577 125.383 122.820 -0.024 0.000 2.347 151 A HA 0.480 4.800 4.320 -0.000 0.000 0.287 151 A C -0.377 177.150 177.584 -0.095 0.000 1.199 151 A CA -0.617 51.384 52.037 -0.060 0.000 0.851 151 A CB -0.405 18.547 19.000 -0.080 0.000 1.118 151 A HN 0.517 nan 8.150 nan 0.000 0.525 152 F N 1.816 121.702 119.950 -0.107 0.000 2.440 152 F HA 0.809 5.336 4.527 0.000 0.000 0.328 152 F C 0.578 176.403 175.800 0.042 0.000 1.070 152 F CA -0.904 57.048 58.000 -0.079 0.000 1.011 152 F CB 0.708 39.706 39.000 -0.004 0.000 1.226 152 F HN 0.579 nan 8.300 nan 0.000 0.491 153 G N 0.215 109.185 108.800 0.283 0.000 2.511 153 G HA2 0.555 4.515 3.960 -0.000 0.000 0.316 153 G HA3 0.555 4.515 3.960 -0.000 0.000 0.316 153 G C -1.685 173.327 174.900 0.187 0.000 1.210 153 G CA -0.971 44.209 45.100 0.133 0.000 0.969 153 G HN 0.699 nan 8.290 nan 0.000 0.492 154 V N 2.833 122.794 119.914 0.078 0.000 2.357 154 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 154 V C -1.427 174.686 176.094 0.032 0.000 1.015 154 V CA -0.976 61.369 62.300 0.074 0.000 0.827 154 V CB 0.731 32.574 31.823 0.033 0.000 1.018 154 V HN 0.816 nan 8.190 nan 0.000 0.432 155 P HA 0.495 nan 4.420 nan 0.000 0.277 155 P C -0.090 177.238 177.300 0.048 0.000 1.271 155 P CA -0.292 62.813 63.100 0.010 0.000 0.795 155 P CB 1.309 32.967 31.700 -0.071 0.000 1.101 156 V N -1.037 118.899 119.914 0.036 0.000 3.319 156 V HA 0.444 4.564 4.120 -0.000 0.000 0.303 156 V C 0.503 176.518 176.094 -0.132 0.000 1.094 156 V CA -0.406 61.920 62.300 0.043 0.000 1.106 156 V CB -0.071 31.756 31.823 0.007 0.000 1.099 156 V HN 0.869 nan 8.190 nan 0.000 0.476 157 R N 0.473 120.812 120.500 -0.268 0.000 2.987 157 R HA 0.604 4.944 4.340 -0.000 0.000 0.248 157 R C -0.469 175.501 176.300 -0.549 0.000 1.264 157 R CA -0.756 55.253 56.100 -0.152 0.000 1.026 157 R CB 0.361 30.636 30.300 -0.042 0.000 1.286 157 R HN 0.580 nan 8.270 nan 0.000 0.483 158 T N 1.681 116.059 114.554 -0.293 0.000 2.871 158 T HA 0.072 4.422 4.350 -0.000 0.000 0.296 158 T C -0.698 173.751 174.700 -0.419 0.000 0.998 158 T CA 0.616 62.476 62.100 -0.400 0.000 1.162 158 T CB -0.242 68.476 68.868 -0.250 0.000 0.947 158 T HN 0.199 nan 8.240 nan 0.000 0.536 162 E N 2.471 122.658 120.200 -0.022 0.000 1.842 162 E HA 0.329 4.679 4.350 -0.000 0.000 0.278 162 E C -0.865 175.695 176.600 -0.067 0.000 1.171 162 E CA 0.096 56.437 56.400 -0.099 0.000 1.127 162 E CB 1.163 30.858 29.700 -0.008 0.000 1.100 162 E HN 0.115 nan 8.360 nan 0.000 0.456 163 V N 1.951 121.785 119.914 -0.133 0.000 2.760 163 V HA 0.425 4.545 4.120 -0.000 0.000 0.309 163 V C -1.027 175.010 176.094 -0.095 0.000 1.077 163 V CA -0.921 61.331 62.300 -0.080 0.000 0.910 163 V CB 1.902 33.694 31.823 -0.052 0.000 1.008 163 V HN 0.338 nan 8.190 nan 0.000 0.424 164 V N 3.487 123.383 119.914 -0.032 0.000 3.553 164 V HA -0.167 3.953 4.120 -0.000 0.000 0.508 164 V C 0.234 176.346 176.094 0.030 0.000 0.682 164 V CA 0.675 62.984 62.300 0.015 0.000 2.060 164 V CB -1.353 30.483 31.823 0.022 0.000 2.485 164 V HN 1.078 nan 8.190 nan 0.000 0.510 165 T N 5.917 120.519 114.554 0.081 0.000 2.928 165 T HA 0.199 4.549 4.350 -0.000 0.000 0.305 165 T C 1.393 176.173 174.700 0.133 0.000 1.035 165 T CA 0.297 62.449 62.100 0.085 0.000 1.145 165 T CB 0.828 69.774 68.868 0.129 0.000 0.963 165 T HN 0.699 nan 8.240 nan 0.000 0.545 166 L N 2.167 123.418 121.223 0.047 0.000 2.011 166 L HA -0.206 4.134 4.340 -0.000 0.000 0.225 166 L C 2.078 179.073 176.870 0.207 0.000 1.084 166 L CA 2.151 57.042 54.840 0.085 0.000 0.791 166 L CB -0.353 41.744 42.059 0.063 0.000 0.898 166 L HN 0.802 nan 8.230 nan 0.000 0.440 167 W N -0.788 120.453 121.300 -0.099 0.000 2.387 167 W HA -0.191 4.469 4.660 0.000 0.000 0.272 167 W C 1.923 178.155 176.519 -0.479 0.000 1.224 167 W CA 0.652 57.782 57.345 -0.359 0.000 1.210 167 W CB -0.881 28.196 29.460 -0.639 0.000 1.125 167 W HN 0.315 nan 8.180 nan 0.000 0.572 168 Y N -1.213 119.304 120.300 0.362 0.000 2.557 168 Y HA 0.263 4.813 4.550 -0.000 0.000 0.247 168 Y C 1.174 177.285 175.900 0.353 0.000 1.164 168 Y CA -0.723 57.587 58.100 0.349 0.000 1.218 168 Y CB -0.295 38.305 38.460 0.232 0.000 1.210 168 Y HN -0.338 nan 8.280 nan 0.000 0.529 169 R N 1.873 122.546 120.500 0.287 0.000 2.298 169 R HA 0.599 4.939 4.340 -0.000 0.000 0.310 169 R C 0.074 176.247 176.300 -0.210 0.000 1.068 169 R CA -0.272 55.867 56.100 0.065 0.000 0.957 169 R CB 0.544 30.834 30.300 -0.016 0.000 1.003 169 R HN 0.202 nan 8.270 nan 0.000 0.454 170 A N 6.273 128.816 122.820 -0.461 0.000 2.445 170 A HA 0.219 4.539 4.320 -0.000 0.000 0.242 170 A C -1.550 175.597 177.584 -0.728 0.000 1.075 170 A CA -1.310 50.042 52.037 -1.141 0.000 0.777 170 A CB 0.171 18.769 19.000 -0.670 0.000 1.013 170 A HN 0.750 nan 8.150 nan 0.000 0.493 171 P HA -0.217 nan 4.420 nan 0.000 0.218 171 P C 1.019 178.403 177.300 0.139 0.000 1.148 171 P CA 1.602 64.578 63.100 -0.207 0.000 0.822 171 P CB 0.051 31.774 31.700 0.038 0.000 0.784 172 E N 0.495 120.785 120.200 0.151 0.000 2.204 172 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 172 E C 2.013 178.717 176.600 0.173 0.000 0.989 172 E CA 0.923 57.519 56.400 0.327 0.000 0.824 172 E CB -1.011 28.883 29.700 0.322 0.000 0.756 172 E HN 0.316 nan 8.360 nan 0.000 0.477 173 I N 0.834 121.419 120.570 0.024 0.000 2.400 173 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 173 I C 2.616 178.795 176.117 0.102 0.000 1.109 173 I CA 0.455 61.766 61.300 0.019 0.000 1.425 173 I CB -0.202 37.679 38.000 -0.199 0.000 1.094 173 I HN -0.027 nan 8.210 nan 0.000 0.425 174 L N 0.316 121.549 121.223 0.016 0.000 2.079 174 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 174 L C 2.150 179.097 176.870 0.129 0.000 1.081 174 L CA 1.418 56.280 54.840 0.036 0.000 0.752 174 L CB -0.303 41.724 42.059 -0.054 0.000 0.896 174 L HN 0.283 nan 8.230 nan 0.000 0.433 175 L N -0.788 120.533 121.223 0.164 0.000 2.592 175 L HA 0.187 4.527 4.340 -0.000 0.000 0.227 175 L C 1.166 178.113 176.870 0.128 0.000 1.127 175 L CA 0.390 55.340 54.840 0.183 0.000 0.884 175 L CB -0.041 42.135 42.059 0.195 0.000 1.065 175 L HN 0.427 nan 8.230 nan 0.000 0.457 176 G N -0.580 108.300 108.800 0.133 0.000 2.171 176 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.238 176 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.238 176 G C 0.242 175.133 174.900 -0.016 0.000 1.039 176 G CA -0.172 44.931 45.100 0.004 0.000 0.759 176 G HN 0.272 nan 8.290 nan 0.000 0.501 177 C N -0.197 119.148 119.300 0.077 0.000 2.703 177 C HA 0.292 4.752 4.460 -0.000 0.000 0.411 177 C C 2.263 177.259 174.990 0.010 0.000 1.290 177 C CA 0.664 59.725 59.018 0.072 0.000 2.054 177 C CB 1.087 28.935 27.740 0.179 0.000 2.732 177 C HN 0.654 nan 8.230 nan 0.000 0.650 178 K N 0.307 120.637 120.400 -0.118 0.000 2.148 178 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 178 K C -0.570 175.747 176.600 -0.471 0.000 1.050 178 K CA 1.423 57.472 56.287 -0.397 0.000 0.942 178 K CB 0.089 32.168 32.500 -0.700 0.000 0.724 178 K HN 0.700 nan 8.250 nan 0.000 0.446 179 Y N -0.343 119.969 120.300 0.021 0.000 2.442 179 Y HA 0.280 4.830 4.550 -0.000 0.000 0.344 179 Y C -0.818 175.133 175.900 0.086 0.000 0.976 179 Y CA -1.419 56.642 58.100 -0.065 0.000 1.040 179 Y CB 1.549 39.965 38.460 -0.074 0.000 1.228 179 Y HN -0.021 nan 8.280 nan 0.000 0.451 180 Y N -0.794 119.604 120.300 0.163 0.000 2.562 180 Y HA 0.860 5.410 4.550 -0.000 0.000 0.345 180 Y C -0.576 175.372 175.900 0.079 0.000 1.045 180 Y CA -1.092 57.078 58.100 0.117 0.000 1.028 180 Y CB 1.792 40.320 38.460 0.113 0.000 1.297 180 Y HN 0.525 nan 8.280 nan 0.000 0.463 181 S N -0.396 115.404 115.700 0.166 0.000 3.516 181 S HA 0.276 4.746 4.470 -0.000 0.000 0.288 181 S C 1.139 175.659 174.600 -0.134 0.000 1.051 181 S CA 0.054 58.201 58.200 -0.088 0.000 1.109 181 S CB 0.380 63.442 63.200 -0.229 0.000 1.338 181 S HN 1.091 nan 8.310 nan 0.000 0.743 182 T N 0.896 115.188 114.554 -0.438 0.000 2.822 182 T HA -0.089 4.261 4.350 -0.000 0.000 0.270 182 T C 1.754 176.375 174.700 -0.132 0.000 1.064 182 T CA 1.729 63.500 62.100 -0.549 0.000 1.131 182 T CB -1.032 67.373 68.868 -0.773 0.000 0.858 182 T HN 0.725 nan 8.240 nan 0.000 0.483 183 A N 1.684 124.492 122.820 -0.021 0.000 2.070 183 A HA 0.076 4.396 4.320 -0.000 0.000 0.220 183 A C 2.701 180.372 177.584 0.145 0.000 1.159 183 A CA 1.623 53.711 52.037 0.084 0.000 0.656 183 A CB -1.059 17.983 19.000 0.069 0.000 0.800 183 A HN 0.897 nan 8.150 nan 0.000 0.453 184 V N -2.261 117.723 119.914 0.118 0.000 2.626 184 V HA -0.171 3.949 4.120 -0.000 0.000 0.252 184 V C 1.571 177.780 176.094 0.193 0.000 1.067 184 V CA 2.402 64.769 62.300 0.112 0.000 1.081 184 V CB -0.675 31.147 31.823 -0.001 0.000 0.686 184 V HN 0.376 nan 8.190 nan 0.000 0.468 185 D N 0.413 120.938 120.400 0.208 0.000 2.194 185 D HA 0.033 4.673 4.640 -0.000 0.000 0.204 185 D C 2.161 178.595 176.300 0.222 0.000 0.964 185 D CA 1.084 55.224 54.000 0.232 0.000 0.846 185 D CB 0.015 41.019 40.800 0.339 0.000 0.962 185 D HN 0.416 nan 8.370 nan 0.000 0.490 186 I N 0.435 121.153 120.570 0.245 0.000 2.286 186 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 186 I C 2.344 178.595 176.117 0.223 0.000 1.104 186 I CA 0.626 62.048 61.300 0.204 0.000 1.397 186 I CB -0.937 37.178 38.000 0.191 0.000 1.072 186 I HN 0.263 nan 8.210 nan 0.000 0.417 187 W N 2.308 123.665 121.300 0.095 0.000 2.333 187 W HA -0.241 4.419 4.660 -0.000 0.000 0.316 187 W C 2.527 179.132 176.519 0.145 0.000 1.215 187 W CA 1.936 59.342 57.345 0.103 0.000 1.278 187 W CB -0.497 29.007 29.460 0.074 0.000 1.154 187 W HN 0.085 nan 8.180 nan 0.000 0.486 188 S N 1.530 117.486 115.700 0.428 0.000 2.365 188 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 188 S C 2.016 176.714 174.600 0.164 0.000 1.039 188 S CA 1.701 60.104 58.200 0.339 0.000 1.033 188 S CB -0.883 62.471 63.200 0.256 0.000 0.887 188 S HN 0.294 nan 8.310 nan 0.000 0.447 189 L N 0.932 122.215 121.223 0.100 0.000 2.046 189 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 189 L C 2.712 179.632 176.870 0.083 0.000 1.077 189 L CA 1.262 56.136 54.840 0.058 0.000 0.747 189 L CB -1.198 40.882 42.059 0.035 0.000 0.896 189 L HN 0.463 nan 8.230 nan 0.000 0.432 190 G N -0.474 108.352 108.800 0.044 0.000 2.529 190 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 190 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 190 G C 1.590 176.449 174.900 -0.067 0.000 1.177 190 G CA 1.184 46.281 45.100 -0.005 0.000 0.773 190 G HN 0.493 nan 8.290 nan 0.000 0.573 191 C N 0.322 119.544 119.300 -0.130 0.000 2.413 191 C HA 0.001 4.461 4.460 -0.000 0.000 0.277 191 C C 2.842 177.870 174.990 0.062 0.000 1.265 191 C CA 0.588 59.552 59.018 -0.089 0.000 1.752 191 C CB -1.139 26.647 27.740 0.077 0.000 1.998 191 C HN 0.474 nan 8.230 nan 0.000 0.489 192 I N -0.032 120.632 120.570 0.157 0.000 2.252 192 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 192 I C 2.524 178.750 176.117 0.182 0.000 1.102 192 I CA 1.291 62.684 61.300 0.155 0.000 1.385 192 I CB -0.575 37.461 38.000 0.061 0.000 1.064 192 I HN 0.217 nan 8.210 nan 0.000 0.414 193 F N 2.347 122.291 119.950 -0.010 0.000 2.063 193 F HA -0.335 4.192 4.527 -0.000 0.000 0.298 193 F C 2.482 178.243 175.800 -0.065 0.000 1.109 193 F CA 1.611 59.601 58.000 -0.017 0.000 1.212 193 F CB -0.966 38.003 39.000 -0.052 0.000 0.973 193 F HN 0.066 nan 8.300 nan 0.000 0.480 194 A N -0.320 122.416 122.820 -0.141 0.000 1.902 194 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 194 A C 2.254 179.713 177.584 -0.209 0.000 1.181 194 A CA 1.679 53.504 52.037 -0.355 0.000 0.623 194 A CB -1.027 17.699 19.000 -0.456 0.000 0.818 194 A HN 0.557 nan 8.150 nan 0.000 0.443 195 E N -0.626 119.518 120.200 -0.094 0.000 2.077 195 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 195 E C 2.001 178.603 176.600 0.004 0.000 0.989 195 E CA 1.416 57.792 56.400 -0.040 0.000 0.800 195 E CB -0.203 29.534 29.700 0.061 0.000 0.746 195 E HN 0.647 nan 8.360 nan 0.000 0.452 196 M N -0.239 119.406 119.600 0.075 0.000 2.296 196 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 196 M C 1.976 178.310 176.300 0.057 0.000 1.064 196 M CA 0.750 56.118 55.300 0.113 0.000 1.109 196 M CB 0.285 33.020 32.600 0.226 0.000 1.396 196 M HN 0.101 nan 8.290 nan 0.000 0.430 197 V N -0.615 119.296 119.914 -0.005 0.000 2.500 197 V HA -0.130 3.990 4.120 -0.000 0.000 0.243 197 V C 2.333 178.371 176.094 -0.094 0.000 1.039 197 V CA 2.064 64.329 62.300 -0.058 0.000 1.053 197 V CB -0.646 31.080 31.823 -0.162 0.000 0.695 197 V HN 0.567 nan 8.190 nan 0.000 0.463 198 T N -1.341 113.136 114.554 -0.127 0.000 3.044 198 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 198 T C 1.371 176.006 174.700 -0.107 0.000 1.081 198 T CA 0.588 62.605 62.100 -0.138 0.000 1.040 198 T CB 0.105 68.856 68.868 -0.194 0.000 0.962 198 T HN 0.477 nan 8.240 nan 0.000 0.506 199 R N 0.848 121.299 120.500 -0.081 0.000 3.977 199 R HA -0.232 4.108 4.340 -0.000 0.000 0.428 199 R C -0.516 175.742 176.300 -0.069 0.000 1.079 199 R CA 1.543 57.604 56.100 -0.064 0.000 1.269 199 R CB -2.797 27.463 30.300 -0.066 0.000 1.856 199 R HN 0.596 nan 8.270 nan 0.000 0.551 200 R N 0.551 120.986 120.500 -0.108 0.000 2.534 200 R HA 0.777 5.117 4.340 -0.000 0.000 0.301 200 R C -0.172 176.018 176.300 -0.183 0.000 0.961 200 R CA -0.747 55.270 56.100 -0.138 0.000 0.871 200 R CB 1.812 32.008 30.300 -0.175 0.000 1.170 200 R HN 0.310 nan 8.270 nan 0.000 0.446 201 A N 2.513 125.223 122.820 -0.183 0.000 2.616 201 A HA -0.117 4.203 4.320 -0.000 0.000 0.234 201 A C 0.999 178.324 177.584 -0.433 0.000 1.024 201 A CA -0.087 51.784 52.037 -0.276 0.000 0.758 201 A CB 0.109 18.826 19.000 -0.471 0.000 0.939 201 A HN 0.805 nan 8.150 nan 0.000 0.510 202 L N 1.815 122.730 121.223 -0.514 0.000 2.095 202 L HA 0.199 4.539 4.340 -0.000 0.000 0.204 202 L C 0.319 176.652 176.870 -0.895 0.000 1.080 202 L CA 1.805 56.162 54.840 -0.805 0.000 0.759 202 L CB -0.184 41.215 42.059 -1.100 0.000 0.914 202 L HN 0.627 nan 8.230 nan 0.000 0.439 203 F N 0.897 120.610 119.950 -0.396 0.000 2.523 203 F HA 0.399 4.926 4.527 -0.000 0.000 0.322 203 F C -2.129 173.312 175.800 -0.599 0.000 1.361 203 F CA -2.730 55.046 58.000 -0.374 0.000 1.151 203 F CB 0.169 39.055 39.000 -0.190 0.000 1.391 203 F HN 0.015 nan 8.300 nan 0.000 0.566 204 P HA 0.179 nan 4.420 nan 0.000 0.219 204 P C 0.654 177.546 177.300 -0.680 0.000 1.832 204 P CA 0.274 62.446 63.100 -1.546 0.000 1.014 204 P CB 0.440 31.214 31.700 -1.544 0.000 1.939 205 G N 1.895 110.541 108.800 -0.258 0.000 2.634 205 G HA2 0.180 4.140 3.960 -0.000 0.000 0.255 205 G HA3 0.180 4.140 3.960 -0.000 0.000 0.255 205 G C 0.226 175.251 174.900 0.208 0.000 1.205 205 G CA -0.437 44.662 45.100 -0.001 0.000 0.884 205 G HN 0.305 nan 8.290 nan 0.000 0.549 206 D N -2.688 117.777 120.400 0.108 0.000 2.469 206 D HA 0.261 4.901 4.640 -0.000 0.000 0.215 206 D C 0.585 176.911 176.300 0.043 0.000 1.154 206 D CA 0.285 54.353 54.000 0.113 0.000 0.832 206 D CB 0.551 41.404 40.800 0.089 0.000 1.008 206 D HN 0.538 nan 8.370 nan 0.000 0.506 207 S N -1.569 114.136 115.700 0.008 0.000 2.615 207 S HA 0.248 4.718 4.470 -0.000 0.000 0.268 207 S C 0.275 174.834 174.600 -0.069 0.000 1.146 207 S CA -0.864 57.318 58.200 -0.029 0.000 0.818 207 S CB 1.205 64.379 63.200 -0.043 0.000 1.111 207 S HN -0.135 nan 8.310 nan 0.000 0.465 208 E N -0.067 120.089 120.200 -0.075 0.000 2.085 208 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 208 E C 1.517 177.997 176.600 -0.199 0.000 0.994 208 E CA 1.616 57.956 56.400 -0.101 0.000 0.801 208 E CB -0.234 29.433 29.700 -0.055 0.000 0.743 208 E HN 0.572 nan 8.360 nan 0.000 0.453 209 I N 0.945 121.366 120.570 -0.248 0.000 2.500 209 I HA -0.178 3.992 4.170 -0.000 0.000 0.252 209 I C 1.797 177.488 176.117 -0.710 0.000 1.142 209 I CA 1.212 62.217 61.300 -0.491 0.000 1.451 209 I CB 0.060 37.806 38.000 -0.422 0.000 1.093 209 I HN -0.026 nan 8.210 nan 0.000 0.430 210 D N -0.519 119.646 120.400 -0.392 0.000 2.117 210 D HA -0.268 4.372 4.640 -0.000 0.000 0.197 210 D C 2.147 178.313 176.300 -0.224 0.000 0.987 210 D CA 1.138 54.987 54.000 -0.251 0.000 0.829 210 D CB 0.006 40.743 40.800 -0.105 0.000 0.961 210 D HN 0.244 nan 8.370 nan 0.000 0.460 211 Q N 0.114 119.791 119.800 -0.206 0.000 2.061 211 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 211 Q C 2.208 178.002 176.000 -0.344 0.000 0.984 211 Q CA 1.374 57.061 55.803 -0.193 0.000 0.846 211 Q CB -0.532 28.134 28.738 -0.119 0.000 0.902 211 Q HN 0.406 nan 8.270 nan 0.000 0.421 212 L N -0.711 120.224 121.223 -0.479 0.000 2.013 212 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 212 L C 2.157 178.455 176.870 -0.954 0.000 1.073 212 L CA 1.215 55.570 54.840 -0.809 0.000 0.753 212 L CB -0.488 41.058 42.059 -0.856 0.000 0.890 212 L HN 0.292 nan 8.230 nan 0.000 0.432 213 F N 0.070 119.623 119.950 -0.660 0.000 2.186 213 F HA -0.119 4.408 4.527 0.000 0.000 0.299 213 F C 2.702 178.202 175.800 -0.500 0.000 1.090 213 F CA 0.921 58.655 58.000 -0.444 0.000 1.307 213 F CB -0.961 37.949 39.000 -0.151 0.000 1.019 213 F HN 0.036 nan 8.300 nan 0.000 0.489 214 R N 0.113 120.493 120.500 -0.199 0.000 2.096 214 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 214 R C 2.234 178.442 176.300 -0.154 0.000 1.127 214 R CA 1.391 57.394 56.100 -0.163 0.000 0.968 214 R CB -0.545 29.710 30.300 -0.075 0.000 0.861 214 R HN 0.291 nan 8.270 nan 0.000 0.440 215 I N 0.068 120.384 120.570 -0.423 0.000 2.163 215 I HA -0.260 3.910 4.170 -0.000 0.000 0.240 215 I C 1.899 178.038 176.117 0.038 0.000 1.081 215 I CA 1.130 62.077 61.300 -0.589 0.000 1.353 215 I CB -0.344 37.292 38.000 -0.607 0.000 1.054 215 I HN -0.021 nan 8.210 nan 0.000 0.407 216 F N 1.146 121.133 119.950 0.062 0.000 2.063 216 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 216 F C 2.665 178.499 175.800 0.057 0.000 1.109 216 F CA 1.370 59.488 58.000 0.198 0.000 1.212 216 F CB -1.343 37.833 39.000 0.294 0.000 0.973 216 F HN 0.005 nan 8.300 nan 0.000 0.480 217 R N -0.622 119.796 120.500 -0.136 0.000 2.200 217 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 217 R C 1.804 178.042 176.300 -0.104 0.000 1.127 217 R CA 1.715 57.532 56.100 -0.472 0.000 0.989 217 R CB -0.224 29.590 30.300 -0.809 0.000 0.869 217 R HN 0.288 nan 8.270 nan 0.000 0.459 218 T N -0.415 114.170 114.554 0.051 0.000 3.046 218 T HA 0.137 4.487 4.350 -0.000 0.000 0.242 218 T C 1.383 176.195 174.700 0.187 0.000 1.018 218 T CA 0.361 62.527 62.100 0.111 0.000 1.131 218 T CB 0.312 69.310 68.868 0.217 0.000 0.904 218 T HN 0.104 nan 8.240 nan 0.000 0.459 219 L N 0.706 122.091 121.223 0.270 0.000 2.640 219 L HA 0.404 4.744 4.340 -0.000 0.000 0.230 219 L C 1.019 178.135 176.870 0.411 0.000 1.123 219 L CA -0.278 54.754 54.840 0.320 0.000 0.900 219 L CB -0.183 42.002 42.059 0.211 0.000 1.146 219 L HN 0.429 nan 8.230 nan 0.000 0.484 220 G N 0.549 109.576 108.800 0.377 0.000 2.777 220 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 220 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 220 G C -0.218 174.879 174.900 0.330 0.000 1.177 220 G CA -0.792 44.507 45.100 0.331 0.000 0.775 220 G HN -0.031 nan 8.290 nan 0.000 0.613 221 T N 5.048 119.698 114.554 0.159 0.000 2.888 221 T HA 0.463 4.813 4.350 -0.000 0.000 0.301 221 T C -1.288 173.239 174.700 -0.289 0.000 1.001 221 T CA 0.237 62.194 62.100 -0.240 0.000 1.147 221 T CB 1.085 69.811 68.868 -0.238 0.000 0.931 221 T HN 0.644 nan 8.240 nan 0.000 0.541 222 P HA 0.343 nan 4.420 nan 0.000 0.275 222 P C -0.997 176.159 177.300 -0.241 0.000 1.228 222 P CA -0.453 62.379 63.100 -0.448 0.000 0.786 222 P CB 0.770 32.103 31.700 -0.612 0.000 0.927 223 D N -0.858 119.457 120.400 -0.142 0.000 2.610 223 D HA 0.192 4.832 4.640 -0.000 0.000 0.271 223 D C 0.804 177.053 176.300 -0.086 0.000 1.174 223 D CA -0.695 53.231 54.000 -0.124 0.000 0.949 223 D CB 0.320 41.084 40.800 -0.060 0.000 1.430 223 D HN 0.068 nan 8.370 nan 0.000 0.467 224 E N -0.208 119.934 120.200 -0.097 0.000 2.171 224 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 224 E C 2.035 178.647 176.600 0.020 0.000 0.997 224 E CA 0.820 57.187 56.400 -0.055 0.000 0.810 224 E CB -0.226 29.434 29.700 -0.066 0.000 0.738 224 E HN 0.399 nan 8.360 nan 0.000 0.467 225 V N 0.607 120.537 119.914 0.026 0.000 2.270 225 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 225 V C 2.497 178.650 176.094 0.100 0.000 1.043 225 V CA 1.355 63.686 62.300 0.053 0.000 1.014 225 V CB -0.476 31.372 31.823 0.041 0.000 0.645 225 V HN 0.077 nan 8.190 nan 0.000 0.447 226 V N -2.162 117.825 119.914 0.122 0.000 2.488 226 V HA -0.052 4.068 4.120 -0.000 0.000 0.246 226 V C 0.633 176.910 176.094 0.305 0.000 1.046 226 V CA 1.065 63.482 62.300 0.195 0.000 1.053 226 V CB 0.138 32.073 31.823 0.186 0.000 0.679 226 V HN 0.740 nan 8.190 nan 0.000 0.458 227 W N 2.084 123.399 121.300 0.024 0.000 2.451 227 W HA 0.446 5.106 4.660 -0.000 0.000 0.285 227 W C -3.209 173.300 176.519 -0.017 0.000 1.024 227 W CA -3.502 53.864 57.345 0.035 0.000 1.421 227 W CB 0.726 30.197 29.460 0.018 0.000 1.319 227 W HN 0.069 nan 8.180 nan 0.000 0.366 228 P HA 0.256 nan 4.420 nan 0.000 0.262 228 P C 0.865 178.188 177.300 0.038 0.000 1.199 228 P CA 2.054 65.223 63.100 0.115 0.000 0.763 228 P CB 0.775 32.547 31.700 0.120 0.000 0.790 229 G N 1.739 110.467 108.800 -0.121 0.000 2.213 229 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.226 229 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.226 229 G C 0.901 175.526 174.900 -0.459 0.000 0.992 229 G CA 0.188 45.163 45.100 -0.207 0.000 0.632 229 G HN 0.359 nan 8.290 nan 0.000 0.511 230 V N 0.971 120.436 119.914 -0.748 0.000 2.282 230 V HA -0.176 3.944 4.120 -0.000 0.000 0.249 230 V C 3.123 178.670 176.094 -0.911 0.000 1.057 230 V CA 3.316 64.987 62.300 -1.048 0.000 1.032 230 V CB -1.915 29.278 31.823 -1.049 0.000 0.645 230 V HN 1.042 nan 8.190 nan 0.000 0.447 231 T N -0.358 113.700 114.554 -0.826 0.000 3.007 231 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 231 T C 1.430 175.910 174.700 -0.368 0.000 1.107 231 T CA 1.339 62.907 62.100 -0.886 0.000 1.118 231 T CB -0.528 68.059 68.868 -0.467 0.000 0.889 231 T HN 0.735 nan 8.240 nan 0.000 0.506 232 S N 0.243 115.773 115.700 -0.283 0.000 2.574 232 S HA 0.459 4.929 4.470 -0.000 0.000 0.242 232 S C 0.397 174.932 174.600 -0.109 0.000 0.982 232 S CA -0.900 57.219 58.200 -0.135 0.000 0.977 232 S CB -0.500 62.637 63.200 -0.105 0.000 0.814 232 S HN 0.401 nan 8.310 nan 0.000 0.464 233 M N 1.733 121.254 119.600 -0.131 0.000 2.250 233 M HA 0.303 4.783 4.480 -0.000 0.000 0.344 233 M C -1.733 174.568 176.300 0.002 0.000 1.150 233 M CA -2.050 53.206 55.300 -0.074 0.000 1.147 233 M CB 0.416 32.945 32.600 -0.118 0.000 1.498 233 M HN -0.065 nan 8.290 nan 0.000 0.461 234 P HA -0.164 nan 4.420 nan 0.000 0.216 234 P C 0.231 177.538 177.300 0.011 0.000 1.153 234 P CA 1.476 64.567 63.100 -0.014 0.000 0.858 234 P CB 0.169 31.844 31.700 -0.042 0.000 0.789 235 D N -3.098 117.334 120.400 0.053 0.000 2.368 235 D HA 0.042 4.682 4.640 -0.000 0.000 0.218 235 D C 0.109 176.497 176.300 0.147 0.000 1.112 235 D CA -0.240 53.810 54.000 0.084 0.000 0.834 235 D CB -0.468 40.396 40.800 0.106 0.000 0.953 235 D HN 0.229 nan 8.370 nan 0.000 0.505 236 Y N 1.697 121.996 120.300 -0.002 0.000 2.346 236 Y HA 0.150 4.700 4.550 -0.000 0.000 0.330 236 Y C 0.086 175.776 175.900 -0.350 0.000 1.178 236 Y CA 0.141 58.198 58.100 -0.071 0.000 1.331 236 Y CB 0.559 38.969 38.460 -0.083 0.000 1.253 236 Y HN -0.371 nan 8.280 nan 0.000 0.529 237 K N 7.812 127.245 120.400 -1.613 0.000 2.507 237 K HA 0.244 4.564 4.320 -0.000 0.000 0.252 237 K C -2.046 173.771 176.600 -1.305 0.000 0.943 237 K CA -1.947 53.601 56.287 -1.232 0.000 0.808 237 K CB 1.944 33.770 32.500 -1.125 0.000 1.142 237 K HN 0.381 nan 8.250 nan 0.000 0.426 238 P HA -0.221 nan 4.420 nan 0.000 0.220 238 P C 0.838 177.976 177.300 -0.271 0.000 1.144 238 P CA 1.283 64.211 63.100 -0.288 0.000 0.800 238 P CB 0.208 31.837 31.700 -0.119 0.000 0.772 239 S N -2.130 113.380 115.700 -0.316 0.000 2.603 239 S HA 0.011 4.481 4.470 -0.000 0.000 0.220 239 S C 0.592 175.160 174.600 -0.053 0.000 0.967 239 S CA -0.524 57.575 58.200 -0.168 0.000 0.920 239 S CB -1.107 62.019 63.200 -0.123 0.000 0.773 239 S HN -0.205 nan 8.310 nan 0.000 0.529 240 F N 3.607 123.465 119.950 -0.152 0.000 2.602 240 F HA 0.344 4.871 4.527 -0.000 0.000 0.385 240 F C -2.031 173.619 175.800 -0.251 0.000 1.063 240 F CA -2.618 55.337 58.000 -0.074 0.000 1.233 240 F CB -0.661 38.323 39.000 -0.026 0.000 1.067 240 F HN 0.096 nan 8.300 nan 0.000 0.564 241 P HA 0.005 nan 4.420 nan 0.000 0.266 241 P C -0.784 176.129 177.300 -0.646 0.000 1.195 241 P CA -0.022 62.660 63.100 -0.698 0.000 0.768 241 P CB 0.361 31.203 31.700 -1.430 0.000 0.838 242 K N 3.136 123.220 120.400 -0.527 0.000 2.296 242 K HA 0.227 4.547 4.320 -0.000 0.000 0.257 242 K C -0.492 175.973 176.600 -0.226 0.000 1.088 242 K CA -0.284 55.838 56.287 -0.274 0.000 0.980 242 K CB 0.657 33.061 32.500 -0.160 0.000 1.430 242 K HN 0.491 nan 8.250 nan 0.000 0.441 243 W N 1.134 122.414 121.300 -0.033 0.000 2.381 243 W HA 0.351 5.011 4.660 -0.000 0.000 0.329 243 W C 0.481 177.018 176.519 0.029 0.000 1.157 243 W CA -0.931 56.417 57.345 0.006 0.000 1.240 243 W CB 1.198 30.681 29.460 0.038 0.000 1.199 243 W HN 0.441 nan 8.180 nan 0.000 0.579 244 A N 2.956 125.940 122.820 0.272 0.000 2.371 244 A HA 0.316 4.636 4.320 -0.000 0.000 0.257 244 A C 0.329 178.030 177.584 0.195 0.000 1.089 244 A CA -0.535 51.611 52.037 0.181 0.000 0.794 244 A CB 0.256 19.332 19.000 0.126 0.000 1.029 244 A HN 0.679 nan 8.150 nan 0.000 0.488 245 R N 1.927 122.530 120.500 0.171 0.000 2.449 245 R HA 0.083 4.423 4.340 -0.000 0.000 0.296 245 R C -0.257 176.130 176.300 0.145 0.000 1.047 245 R CA 0.156 56.364 56.100 0.179 0.000 1.018 245 R CB 0.208 30.611 30.300 0.171 0.000 0.962 245 R HN 0.819 nan 8.270 nan 0.000 0.428 246 Q N 2.370 122.256 119.800 0.143 0.000 2.340 246 Q HA 0.007 4.347 4.340 -0.000 0.000 0.249 246 Q C -0.556 175.534 176.000 0.150 0.000 0.957 246 Q CA -0.169 55.698 55.803 0.107 0.000 0.882 246 Q CB 1.061 29.832 28.738 0.054 0.000 1.235 246 Q HN 0.603 nan 8.270 nan 0.000 0.439 247 D N 1.340 121.807 120.400 0.112 0.000 2.383 247 D HA -0.012 4.628 4.640 -0.000 0.000 0.252 247 D C 0.360 176.768 176.300 0.179 0.000 1.166 247 D CA 0.232 54.315 54.000 0.138 0.000 0.879 247 D CB 0.550 41.393 40.800 0.072 0.000 1.164 247 D HN 0.523 nan 8.370 nan 0.000 0.462 248 F N 1.457 121.371 119.950 -0.060 0.000 2.192 248 F HA -0.264 4.263 4.527 -0.000 0.000 0.301 248 F C 2.700 178.439 175.800 -0.102 0.000 1.079 248 F CA 1.091 59.035 58.000 -0.095 0.000 1.303 248 F CB 0.174 39.109 39.000 -0.108 0.000 1.024 248 F HN 0.405 nan 8.300 nan 0.000 0.494 249 S N -0.583 115.163 115.700 0.077 0.000 2.555 249 S HA -0.086 4.384 4.470 -0.000 0.000 0.230 249 S C 1.514 176.087 174.600 -0.045 0.000 0.978 249 S CA 0.515 58.714 58.200 -0.001 0.000 0.934 249 S CB -0.267 62.940 63.200 0.012 0.000 0.766 249 S HN 0.406 nan 8.310 nan 0.000 0.533 250 K N 0.437 120.806 120.400 -0.052 0.000 2.244 250 K HA 0.209 4.529 4.320 -0.000 0.000 0.200 250 K C 1.918 178.431 176.600 -0.146 0.000 1.052 250 K CA 0.750 56.990 56.287 -0.078 0.000 0.980 250 K CB -0.167 32.304 32.500 -0.048 0.000 0.838 250 K HN 0.240 nan 8.250 nan 0.000 0.481 251 V N 0.946 120.732 119.914 -0.215 0.000 2.307 251 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 251 V C 1.294 177.165 176.094 -0.372 0.000 1.045 251 V CA 1.231 63.321 62.300 -0.349 0.000 1.024 251 V CB 0.190 31.653 31.823 -0.599 0.000 0.651 251 V HN 0.078 nan 8.190 nan 0.000 0.449 252 V N 1.135 120.833 119.914 -0.361 0.000 2.554 252 V HA 0.332 4.452 4.120 -0.000 0.000 0.258 252 V C -1.873 174.087 176.094 -0.222 0.000 0.919 252 V CA -1.096 60.999 62.300 -0.343 0.000 0.910 252 V CB 1.313 32.839 31.823 -0.495 0.000 1.100 252 V HN 0.299 nan 8.190 nan 0.000 0.491 253 P HA -0.049 nan 4.420 nan 0.000 0.215 253 P C -1.380 175.872 177.300 -0.080 0.000 1.157 253 P CA 1.645 64.683 63.100 -0.103 0.000 0.874 253 P CB -0.689 30.957 31.700 -0.090 0.000 0.790 254 P HA -0.058 nan 4.420 nan 0.000 0.226 254 P C 0.143 177.427 177.300 -0.028 0.000 1.146 254 P CA 0.623 63.695 63.100 -0.048 0.000 0.773 254 P CB -0.225 31.448 31.700 -0.045 0.000 0.772 255 L N 1.310 122.498 121.223 -0.058 0.000 2.426 255 L HA 0.098 4.438 4.340 -0.000 0.000 0.271 255 L C 0.969 177.845 176.870 0.010 0.000 1.169 255 L CA -0.174 54.647 54.840 -0.032 0.000 0.836 255 L CB -0.158 41.822 42.059 -0.131 0.000 1.112 255 L HN 0.020 nan 8.230 nan 0.000 0.465 256 D N 2.044 122.482 120.400 0.064 0.000 2.398 256 D HA -0.022 4.618 4.640 -0.000 0.000 0.264 256 D C 0.848 177.183 176.300 0.058 0.000 1.263 256 D CA -0.151 53.891 54.000 0.069 0.000 1.037 256 D CB 0.138 41.002 40.800 0.107 0.000 1.101 256 D HN 0.682 nan 8.370 nan 0.000 0.551 257 E N -0.410 119.827 120.200 0.061 0.000 2.153 257 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 257 E C 0.673 177.318 176.600 0.075 0.000 0.988 257 E CA 1.135 57.566 56.400 0.052 0.000 0.811 257 E CB -0.107 29.619 29.700 0.042 0.000 0.746 257 E HN 0.316 nan 8.360 nan 0.000 0.466 258 D N 0.559 121.038 120.400 0.132 0.000 2.123 258 D HA -0.040 4.600 4.640 -0.000 0.000 0.200 258 D C 1.965 178.312 176.300 0.078 0.000 0.976 258 D CA 1.433 55.568 54.000 0.224 0.000 0.831 258 D CB -0.536 40.470 40.800 0.343 0.000 0.974 258 D HN 0.382 nan 8.370 nan 0.000 0.469 259 G N 0.752 109.495 108.800 -0.094 0.000 2.402 259 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 259 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 259 G C 1.720 176.465 174.900 -0.259 0.000 1.162 259 G CA 0.307 45.091 45.100 -0.527 0.000 0.777 259 G HN 0.195 nan 8.290 nan 0.000 0.539 260 R N 0.346 120.790 120.500 -0.093 0.000 2.073 260 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 260 R C 2.937 179.222 176.300 -0.025 0.000 1.134 260 R CA 1.447 57.562 56.100 0.027 0.000 0.952 260 R CB -0.710 29.633 30.300 0.073 0.000 0.850 260 R HN 0.421 nan 8.270 nan 0.000 0.433 261 S N 1.161 116.847 115.700 -0.023 0.000 2.359 261 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 261 S C 1.957 176.523 174.600 -0.056 0.000 1.039 261 S CA 1.476 59.682 58.200 0.010 0.000 1.042 261 S CB -0.256 63.048 63.200 0.173 0.000 0.915 261 S HN 0.243 nan 8.310 nan 0.000 0.439 262 L N 1.119 122.189 121.223 -0.255 0.000 2.046 262 L HA 0.099 4.439 4.340 -0.000 0.000 0.208 262 L C 2.225 179.027 176.870 -0.114 0.000 1.077 262 L CA 1.747 56.295 54.840 -0.486 0.000 0.747 262 L CB -1.011 40.560 42.059 -0.813 0.000 0.896 262 L HN 0.486 nan 8.230 nan 0.000 0.432 263 L N -0.639 120.581 121.223 -0.005 0.000 2.046 263 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 263 L C 2.732 179.675 176.870 0.121 0.000 1.077 263 L CA 2.124 57.011 54.840 0.079 0.000 0.747 263 L CB -0.877 41.131 42.059 -0.084 0.000 0.896 263 L HN 0.585 nan 8.230 nan 0.000 0.432 264 S N -1.805 113.919 115.700 0.039 0.000 2.428 264 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 264 S C 1.906 176.468 174.600 -0.064 0.000 1.014 264 S CA 1.055 59.147 58.200 -0.182 0.000 0.957 264 S CB -0.491 62.330 63.200 -0.631 0.000 0.784 264 S HN 0.651 nan 8.310 nan 0.000 0.499 265 Q N 0.240 120.058 119.800 0.031 0.000 2.172 265 Q HA 0.187 4.527 4.340 -0.000 0.000 0.200 265 Q C 2.179 178.269 176.000 0.150 0.000 0.964 265 Q CA 1.376 57.274 55.803 0.158 0.000 0.855 265 Q CB -0.265 28.539 28.738 0.110 0.000 0.918 265 Q HN 0.621 nan 8.270 nan 0.000 0.444 266 M N -0.399 119.252 119.600 0.085 0.000 2.419 266 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 266 M C 0.923 177.248 176.300 0.042 0.000 1.082 266 M CA 0.987 56.333 55.300 0.078 0.000 1.119 266 M CB 0.396 33.035 32.600 0.065 0.000 1.398 266 M HN 0.137 nan 8.290 nan 0.000 0.453 267 L N -1.304 119.913 121.223 -0.010 0.000 2.965 267 L HA 0.194 4.534 4.340 -0.000 0.000 0.254 267 L C -0.088 176.786 176.870 0.007 0.000 1.220 267 L CA -0.384 54.352 54.840 -0.173 0.000 1.023 267 L CB -0.457 41.448 42.059 -0.257 0.000 1.355 267 L HN 0.147 nan 8.230 nan 0.000 0.545 268 H N -1.242 117.855 119.070 0.044 0.000 2.886 268 H HA -0.019 4.537 4.556 -0.000 0.000 0.329 268 H C 0.736 176.081 175.328 0.028 0.000 1.044 268 H CA 0.623 56.691 56.048 0.033 0.000 1.456 268 H CB 0.651 30.424 29.762 0.019 0.000 1.464 268 H HN 0.067 nan 8.280 nan 0.000 0.573 269 Y N 1.013 121.386 120.300 0.123 0.000 2.151 269 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 269 Y C 1.402 176.724 175.900 -0.963 0.000 1.166 269 Y CA 1.213 59.168 58.100 -0.243 0.000 1.163 269 Y CB 0.213 38.668 38.460 -0.008 0.000 0.974 269 Y HN 0.631 nan 8.280 nan 0.000 0.511 270 D N 0.763 120.891 120.400 -0.452 0.000 2.336 270 D HA 0.031 4.671 4.640 -0.000 0.000 0.249 270 D C -1.756 174.348 176.300 -0.327 0.000 1.213 270 D CA -2.240 51.357 54.000 -0.671 0.000 0.870 270 D CB 1.125 41.777 40.800 -0.247 0.000 1.076 270 D HN 0.056 nan 8.370 nan 0.000 0.483 271 P HA -0.153 nan 4.420 nan 0.000 0.219 271 P C 0.580 177.853 177.300 -0.044 0.000 1.146 271 P CA 1.104 64.153 63.100 -0.085 0.000 0.808 271 P CB 0.313 32.014 31.700 0.000 0.000 0.779 272 N N -0.370 118.305 118.700 -0.042 0.000 2.331 272 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 272 N C 1.665 177.133 175.510 -0.069 0.000 1.019 272 N CA 0.629 53.664 53.050 -0.025 0.000 0.881 272 N CB -0.110 38.382 38.487 0.009 0.000 0.972 272 N HN 0.136 nan 8.380 nan 0.000 0.435 273 K N 0.686 120.998 120.400 -0.146 0.000 2.356 273 K HA 0.083 4.403 4.320 -0.000 0.000 0.195 273 K C 0.461 176.889 176.600 -0.286 0.000 1.037 273 K CA -0.017 56.101 56.287 -0.281 0.000 1.014 273 K CB 0.300 32.488 32.500 -0.520 0.000 0.815 273 K HN 0.142 nan 8.250 nan 0.000 0.507 274 R N 1.692 122.112 120.500 -0.134 0.000 2.537 274 R HA 0.116 4.456 4.340 -0.000 0.000 0.280 274 R C 0.208 176.524 176.300 0.027 0.000 1.058 274 R CA -0.084 56.017 56.100 0.001 0.000 1.057 274 R CB 0.307 30.655 30.300 0.080 0.000 0.973 274 R HN 0.059 nan 8.270 nan 0.000 0.438 275 I N 2.783 123.393 120.570 0.067 0.000 2.813 275 I HA -0.075 4.095 4.170 -0.000 0.000 0.287 275 I C 0.342 176.519 176.117 0.100 0.000 1.196 275 I CA 0.494 61.844 61.300 0.083 0.000 1.421 275 I CB 0.792 38.855 38.000 0.105 0.000 1.365 275 I HN 0.764 nan 8.210 nan 0.000 0.591 276 S N 5.691 121.453 115.700 0.104 0.000 2.632 276 S HA 0.442 4.912 4.470 -0.000 0.000 0.271 276 S C 1.030 175.708 174.600 0.130 0.000 1.260 276 S CA -0.206 58.069 58.200 0.125 0.000 1.010 276 S CB 1.687 64.957 63.200 0.116 0.000 0.965 276 S HN 0.830 nan 8.310 nan 0.000 0.534 277 A N 2.097 125.001 122.820 0.140 0.000 1.873 277 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 277 A C 2.219 179.839 177.584 0.060 0.000 1.193 277 A CA 1.797 53.879 52.037 0.076 0.000 0.629 277 A CB -1.001 18.009 19.000 0.017 0.000 0.826 277 A HN 0.910 nan 8.150 nan 0.000 0.447 278 K N -0.793 119.652 120.400 0.076 0.000 2.057 278 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 278 K C 2.312 178.969 176.600 0.096 0.000 1.049 278 K CA 1.175 57.503 56.287 0.069 0.000 0.931 278 K CB -0.306 32.242 32.500 0.080 0.000 0.714 278 K HN 0.466 nan 8.250 nan 0.000 0.440 279 A N 1.125 124.014 122.820 0.115 0.000 1.930 279 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 279 A C 2.285 179.986 177.584 0.196 0.000 1.175 279 A CA 1.677 53.797 52.037 0.138 0.000 0.627 279 A CB -0.500 18.574 19.000 0.123 0.000 0.815 279 A HN 0.355 nan 8.150 nan 0.000 0.443 280 A N -0.046 122.893 122.820 0.199 0.000 1.933 280 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 280 A C 2.087 179.934 177.584 0.437 0.000 1.175 280 A CA 1.499 53.709 52.037 0.289 0.000 0.628 280 A CB -0.627 18.507 19.000 0.224 0.000 0.814 280 A HN 0.482 nan 8.150 nan 0.000 0.444 281 L N -0.824 120.553 121.223 0.257 0.000 2.191 281 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 281 L C 2.750 179.874 176.870 0.423 0.000 1.103 281 L CA 0.929 55.906 54.840 0.228 0.000 0.769 281 L CB -0.384 41.640 42.059 -0.058 0.000 0.908 281 L HN 0.410 nan 8.230 nan 0.000 0.438 282 A N -2.071 120.943 122.820 0.323 0.000 2.235 282 A HA -0.101 4.219 4.320 -0.000 0.000 0.208 282 A C 0.973 178.742 177.584 0.309 0.000 1.172 282 A CA 0.085 52.288 52.037 0.276 0.000 0.786 282 A CB -0.795 18.312 19.000 0.178 0.000 0.804 282 A HN 0.331 nan 8.150 nan 0.000 0.479 283 H N 1.053 120.329 119.070 0.342 0.000 2.764 283 H HA 0.100 4.656 4.556 -0.000 0.000 0.341 283 H C -1.523 173.916 175.328 0.184 0.000 1.072 283 H CA -1.193 54.993 56.048 0.229 0.000 1.444 283 H CB 1.284 31.156 29.762 0.184 0.000 1.458 283 H HN 0.105 nan 8.280 nan 0.000 0.572 284 P HA -0.197 nan 4.420 nan 0.000 0.222 284 P C 1.344 178.689 177.300 0.074 0.000 1.142 284 P CA 0.782 63.854 63.100 -0.047 0.000 0.788 284 P CB -0.262 31.343 31.700 -0.157 0.000 0.767 285 F N -0.067 119.903 119.950 0.034 0.000 2.494 285 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 285 F C 0.991 176.614 175.800 -0.296 0.000 1.106 285 F CA 0.930 58.839 58.000 -0.153 0.000 1.452 285 F CB -0.375 38.459 39.000 -0.276 0.000 1.085 285 F HN -0.254 nan 8.300 nan 0.000 0.569 286 F N 0.113 120.072 119.950 0.014 0.000 2.654 286 F HA 0.151 4.678 4.527 0.000 0.000 0.303 286 F C 2.152 177.830 175.800 -0.204 0.000 1.099 286 F CA -0.240 57.652 58.000 -0.180 0.000 1.270 286 F CB -0.851 38.146 39.000 -0.005 0.000 1.024 286 F HN 0.084 nan 8.300 nan 0.000 0.548 287 Q N 1.670 121.473 119.800 0.006 0.000 2.291 287 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 287 Q C -0.188 175.770 176.000 -0.069 0.000 0.976 287 Q CA 2.279 58.072 55.803 -0.016 0.000 0.875 287 Q CB -0.569 28.165 28.738 -0.006 0.000 0.927 287 Q HN 0.598 nan 8.270 nan 0.000 0.450 288 D N -0.469 119.863 120.400 -0.112 0.000 2.696 288 D HA 0.210 4.850 4.640 -0.000 0.000 0.269 288 D C -0.403 175.799 176.300 -0.164 0.000 1.319 288 D CA -0.504 53.423 54.000 -0.122 0.000 0.826 288 D CB 0.668 41.406 40.800 -0.103 0.000 1.086 288 D HN 0.002 nan 8.370 nan 0.000 0.481 289 V N 1.381 121.160 119.914 -0.224 0.000 2.614 289 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 289 V C 0.437 176.397 176.094 -0.223 0.000 1.049 289 V CA 0.502 62.636 62.300 -0.277 0.000 1.038 289 V CB 1.020 32.538 31.823 -0.510 0.000 0.980 289 V HN 0.609 nan 8.190 nan 0.000 0.481 290 T N 3.302 117.762 114.554 -0.156 0.000 2.762 290 T HA 0.481 4.831 4.350 -0.000 0.000 0.272 290 T C -0.370 174.288 174.700 -0.070 0.000 0.982 290 T CA -0.847 61.192 62.100 -0.102 0.000 1.013 290 T CB 1.468 70.292 68.868 -0.074 0.000 1.309 290 T HN 0.615 nan 8.240 nan 0.000 0.572 291 K N 1.815 122.192 120.400 -0.040 0.000 2.606 291 K HA 0.390 4.710 4.320 -0.000 0.000 0.196 291 K C -2.602 173.988 176.600 -0.016 0.000 1.048 291 K CA -1.650 54.629 56.287 -0.013 0.000 1.017 291 K CB 0.040 32.544 32.500 0.007 0.000 1.413 291 K HN 0.347 nan 8.250 nan 0.000 0.568 292 P HA 0.001 nan 4.420 nan 0.000 0.269 292 P C -0.786 176.503 177.300 -0.018 0.000 1.215 292 P CA -0.504 62.576 63.100 -0.033 0.000 0.780 292 P CB 0.851 32.514 31.700 -0.062 0.000 0.898 293 V N 4.436 124.357 119.914 0.011 0.000 2.439 293 V HA 0.289 4.409 4.120 -0.000 0.000 0.282 293 V C -1.789 174.341 176.094 0.060 0.000 1.039 293 V CA -1.531 60.789 62.300 0.033 0.000 0.913 293 V CB 0.804 32.651 31.823 0.039 0.000 0.983 293 V HN 0.638 nan 8.190 nan 0.000 0.460 294 P HA 0.107 nan 4.420 nan 0.000 0.271 294 P C -0.618 176.823 177.300 0.235 0.000 1.216 294 P CA -0.207 62.965 63.100 0.121 0.000 0.771 294 P CB 0.377 32.008 31.700 -0.114 0.000 0.864 295 H N 2.459 121.676 119.070 0.245 0.000 3.216 295 H HA 0.247 4.803 4.556 -0.000 0.000 0.263 295 H C 0.308 175.784 175.328 0.247 0.000 1.601 295 H CA 0.075 56.236 56.048 0.189 0.000 1.509 295 H CB -1.177 28.663 29.762 0.130 0.000 1.759 295 H HN 0.230 nan 8.280 nan 0.000 0.533 296 L N 0.000 121.283 121.223 0.101 0.000 2.949 296 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 296 L CA 0.000 54.935 54.840 0.158 0.000 0.813 296 L CB 0.000 42.165 42.059 0.177 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502