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 2j5t_1_G DATA FIRST_RESID 3 DATA SEQUENCE DSQTLVVKLG TSVLTGGSRR LNRAHIVELV RQCAQLHAAG HRIVIVTSGA DATA SEQUENCE IAAGREHLGY PELPATIASK QLLAAVGQSR LIQLWEQLFS IYGIHVGQML DATA SEQUENCE LTRADMEDRE RFLNARDTLR ALLDNNVVPV INENDAVATA EIKVGDNDNL DATA SEQUENCE SALAAILAGA DKLLLLTDQK GLYTADPRSN PQAELIKDVY GIDDALRAIA DATA SEQUENCE XXXXXXXXXG GMSTKLQAAD VACRAGIDTI IAAGSKPGVI GDVMEGISVG DATA SEQUENCE TLFHAQATPL ENRKRWIFGA PPAGEITVDE GATAAILERG SSLLPKGIKS DATA SEQUENCE VTGNFSRGEV IRICNLEGRD IAHGVSRYNS DALRRIAGHH SQEIDAILGY DATA SEQUENCE EYGPVAVHRD DMITR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.391 176.300 0.151 0.000 2.045 3 D CA 0.000 54.046 54.000 0.077 0.000 0.868 3 D CB 0.000 40.824 40.800 0.040 0.000 0.688 4 S N 1.029 116.793 115.700 0.107 0.000 2.544 4 S HA 0.235 4.705 4.470 -0.000 0.000 0.290 4 S C -0.099 174.623 174.600 0.203 0.000 1.276 4 S CA 0.348 58.658 58.200 0.183 0.000 1.075 4 S CB 0.175 63.404 63.200 0.049 0.000 0.849 4 S HN 0.193 nan 8.310 nan 0.000 0.494 5 Q N 2.419 122.396 119.800 0.296 0.000 2.416 5 Q HA 0.438 4.778 4.340 -0.000 0.000 0.279 5 Q C -0.924 175.090 176.000 0.023 0.000 1.101 5 Q CA -0.845 54.983 55.803 0.043 0.000 0.830 5 Q CB 2.227 30.883 28.738 -0.136 0.000 1.402 5 Q HN 0.616 nan 8.270 nan 0.000 0.445 6 T N 1.948 116.496 114.554 -0.010 0.000 2.770 6 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 6 T C -1.116 173.564 174.700 -0.034 0.000 0.988 6 T CA -0.485 61.610 62.100 -0.009 0.000 0.957 6 T CB 0.548 69.415 68.868 -0.002 0.000 0.930 6 T HN 0.303 nan 8.240 nan 0.000 0.443 7 L N 4.874 126.076 121.223 -0.034 0.000 2.376 7 L HA 0.697 5.037 4.340 -0.000 0.000 0.275 7 L C -1.108 175.741 176.870 -0.036 0.000 0.987 7 L CA -0.638 54.176 54.840 -0.044 0.000 0.828 7 L CB 1.575 43.598 42.059 -0.060 0.000 1.249 7 L HN 0.414 nan 8.230 nan 0.000 0.409 8 V N 5.863 125.752 119.914 -0.041 0.000 2.407 8 V HA 0.467 4.587 4.120 -0.000 0.000 0.278 8 V C -0.247 175.822 176.094 -0.042 0.000 1.037 8 V CA -0.537 61.735 62.300 -0.046 0.000 0.900 8 V CB 1.532 33.326 31.823 -0.049 0.000 0.983 8 V HN 0.544 nan 8.190 nan 0.000 0.459 9 V N 5.549 125.438 119.914 -0.041 0.000 2.357 9 V HA 0.418 4.538 4.120 -0.000 0.000 0.284 9 V C 0.172 176.250 176.094 -0.028 0.000 1.018 9 V CA -0.839 61.447 62.300 -0.022 0.000 0.841 9 V CB 1.589 33.414 31.823 0.004 0.000 0.991 9 V HN 0.740 nan 8.190 nan 0.000 0.437 10 K N 5.606 125.996 120.400 -0.017 0.000 2.234 10 K HA 0.537 4.857 4.320 -0.000 0.000 0.277 10 K C -1.337 175.278 176.600 0.025 0.000 1.038 10 K CA -0.496 55.785 56.287 -0.011 0.000 0.888 10 K CB 1.176 33.662 32.500 -0.023 0.000 1.091 10 K HN 0.588 nan 8.250 nan 0.000 0.467 11 L N 3.664 124.918 121.223 0.053 0.000 2.276 11 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 11 L C 0.929 177.856 176.870 0.096 0.000 1.024 11 L CA -0.694 54.209 54.840 0.105 0.000 0.826 11 L CB 1.688 43.872 42.059 0.208 0.000 1.211 11 L HN 0.669 nan 8.230 nan 0.000 0.422 12 G N 1.100 109.945 108.800 0.075 0.000 2.616 12 G HA2 0.282 4.242 3.960 -0.000 0.000 0.268 12 G HA3 0.282 4.242 3.960 -0.000 0.000 0.268 12 G C 0.713 175.661 174.900 0.080 0.000 1.213 12 G CA -0.281 44.858 45.100 0.066 0.000 0.926 12 G HN 0.588 nan 8.290 nan 0.000 0.523 13 T N 0.323 114.917 114.554 0.068 0.000 2.821 13 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 13 T C 2.855 177.592 174.700 0.062 0.000 1.046 13 T CA 1.924 64.064 62.100 0.068 0.000 1.139 13 T CB -0.266 68.637 68.868 0.057 0.000 0.871 13 T HN 0.645 nan 8.240 nan 0.000 0.454 14 S N 1.256 116.990 115.700 0.058 0.000 2.399 14 S HA -0.070 4.399 4.470 -0.000 0.000 0.231 14 S C 2.143 176.789 174.600 0.076 0.000 1.022 14 S CA 0.786 59.020 58.200 0.057 0.000 0.983 14 S CB -0.846 62.384 63.200 0.050 0.000 0.803 14 S HN 0.312 nan 8.310 nan 0.000 0.480 15 V N 2.141 122.105 119.914 0.082 0.000 2.379 15 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 15 V C 2.538 178.701 176.094 0.115 0.000 1.044 15 V CA 1.557 63.918 62.300 0.101 0.000 1.036 15 V CB -0.824 31.053 31.823 0.091 0.000 0.664 15 V HN 0.450 nan 8.190 nan 0.000 0.453 16 L N 0.623 121.902 121.223 0.093 0.000 2.093 16 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 16 L C 2.598 179.476 176.870 0.013 0.000 1.085 16 L CA 2.087 56.962 54.840 0.058 0.000 0.755 16 L CB -0.908 41.194 42.059 0.071 0.000 0.904 16 L HN 0.580 nan 8.230 nan 0.000 0.435 17 T N -3.924 110.643 114.554 0.022 0.000 3.065 17 T HA 0.180 4.530 4.350 -0.000 0.000 0.252 17 T C 1.382 176.059 174.700 -0.039 0.000 1.099 17 T CA 0.379 62.470 62.100 -0.015 0.000 1.063 17 T CB 0.266 69.142 68.868 0.013 0.000 0.948 17 T HN 0.419 nan 8.240 nan 0.000 0.506 18 G N 0.925 109.752 108.800 0.046 0.000 2.295 18 G HA2 0.146 4.106 3.960 -0.000 0.000 0.287 18 G HA3 0.146 4.106 3.960 -0.000 0.000 0.287 18 G C 1.117 176.054 174.900 0.063 0.000 1.055 18 G CA 0.462 45.636 45.100 0.123 0.000 0.922 18 G HN 1.705 nan 8.290 nan 0.000 0.503 19 G N -1.833 106.996 108.800 0.049 0.000 2.253 19 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.251 19 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.251 19 G C 1.296 176.205 174.900 0.015 0.000 0.998 19 G CA 1.592 46.712 45.100 0.032 0.000 0.621 19 G HN 2.464 nan 8.290 nan 0.000 0.524 20 S N 0.084 115.786 115.700 0.003 0.000 2.607 20 S HA 0.614 5.084 4.470 -0.000 0.000 0.272 20 S C 1.260 175.868 174.600 0.013 0.000 1.166 20 S CA 0.408 58.605 58.200 -0.005 0.000 1.021 20 S CB 0.861 64.048 63.200 -0.021 0.000 1.113 20 S HN 1.013 nan 8.310 nan 0.000 0.531 21 R N -0.157 120.355 120.500 0.020 0.000 2.552 21 R HA 0.404 4.744 4.340 -0.000 0.000 0.314 21 R C -0.520 175.879 176.300 0.165 0.000 1.041 21 R CA -0.493 55.655 56.100 0.080 0.000 1.076 21 R CB -0.207 30.097 30.300 0.006 0.000 1.290 21 R HN 0.446 nan 8.270 nan 0.000 0.563 22 R N 0.806 121.357 120.500 0.086 0.000 2.621 22 R HA 0.395 4.735 4.340 -0.000 0.000 0.284 22 R C -0.692 175.610 176.300 0.003 0.000 0.998 22 R CA -0.799 55.344 56.100 0.071 0.000 0.895 22 R CB 2.268 32.603 30.300 0.058 0.000 1.195 22 R HN -0.017 nan 8.270 nan 0.000 0.450 23 L N 2.200 123.418 121.223 -0.010 0.000 2.490 23 L HA 0.055 4.394 4.340 -0.000 0.000 0.274 23 L C 0.320 177.134 176.870 -0.093 0.000 1.201 23 L CA 0.185 54.994 54.840 -0.052 0.000 0.869 23 L CB 0.177 42.197 42.059 -0.065 0.000 1.123 23 L HN 0.533 nan 8.230 nan 0.000 0.484 24 N N 3.172 121.791 118.700 -0.135 0.000 2.546 24 N HA 0.188 4.928 4.740 -0.000 0.000 0.238 24 N C 0.702 176.116 175.510 -0.160 0.000 0.984 24 N CA -0.296 52.632 53.050 -0.204 0.000 0.935 24 N CB 0.952 39.184 38.487 -0.425 0.000 1.122 24 N HN 0.474 nan 8.380 nan 0.000 0.510 25 R N 1.823 122.242 120.500 -0.135 0.000 2.148 25 R HA 0.008 4.348 4.340 -0.000 0.000 0.223 25 R C 1.612 177.861 176.300 -0.086 0.000 1.088 25 R CA 1.105 57.125 56.100 -0.133 0.000 0.985 25 R CB 0.087 30.316 30.300 -0.117 0.000 0.880 25 R HN 0.533 nan 8.270 nan 0.000 0.451 26 A N 0.966 123.762 122.820 -0.040 0.000 1.858 26 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 26 A C 1.636 179.295 177.584 0.125 0.000 1.190 26 A CA 1.422 53.485 52.037 0.043 0.000 0.617 26 A CB -0.625 18.427 19.000 0.087 0.000 0.827 26 A HN 0.238 nan 8.150 nan 0.000 0.443 27 H N 0.034 119.068 119.070 -0.061 0.000 2.319 27 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 27 H C 1.966 177.247 175.328 -0.078 0.000 1.092 27 H CA 1.659 57.676 56.048 -0.052 0.000 1.302 27 H CB -0.553 29.187 29.762 -0.037 0.000 1.373 27 H HN 0.492 nan 8.280 nan 0.000 0.497 28 I N -0.768 119.802 120.570 -0.000 0.000 2.179 28 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 28 I C 2.551 178.561 176.117 -0.178 0.000 1.088 28 I CA 0.921 62.130 61.300 -0.152 0.000 1.357 28 I CB -0.333 37.445 38.000 -0.370 0.000 1.051 28 I HN 0.086 nan 8.210 nan 0.000 0.409 29 V N 0.757 120.580 119.914 -0.152 0.000 2.343 29 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 29 V C 2.499 178.537 176.094 -0.094 0.000 1.051 29 V CA 2.168 64.389 62.300 -0.132 0.000 1.036 29 V CB -0.312 31.473 31.823 -0.063 0.000 0.654 29 V HN 0.404 nan 8.190 nan 0.000 0.451 30 E N -0.137 120.033 120.200 -0.049 0.000 2.171 30 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 30 E C 1.907 178.471 176.600 -0.059 0.000 0.997 30 E CA 1.689 58.064 56.400 -0.041 0.000 0.810 30 E CB -0.313 29.366 29.700 -0.035 0.000 0.738 30 E HN 0.665 nan 8.360 nan 0.000 0.467 31 L N -1.406 119.784 121.223 -0.055 0.000 2.127 31 L HA -0.059 4.281 4.340 -0.000 0.000 0.203 31 L C 2.297 179.127 176.870 -0.066 0.000 1.080 31 L CA 0.334 55.160 54.840 -0.023 0.000 0.768 31 L CB -0.293 41.796 42.059 0.050 0.000 0.924 31 L HN 0.008 nan 8.230 nan 0.000 0.444 32 V N 0.339 120.149 119.914 -0.174 0.000 2.252 32 V HA -0.374 3.746 4.120 -0.000 0.000 0.249 32 V C 2.704 178.500 176.094 -0.498 0.000 1.056 32 V CA 2.257 64.287 62.300 -0.451 0.000 1.022 32 V CB -0.682 30.724 31.823 -0.694 0.000 0.641 32 V HN 0.473 nan 8.190 nan 0.000 0.445 33 R N -0.258 119.960 120.500 -0.470 0.000 2.119 33 R HA -0.266 4.074 4.340 -0.000 0.000 0.246 33 R C 2.365 178.489 176.300 -0.293 0.000 1.146 33 R CA 2.262 58.043 56.100 -0.533 0.000 0.962 33 R CB -0.275 29.922 30.300 -0.173 0.000 0.863 33 R HN 0.646 nan 8.270 nan 0.000 0.442 34 Q N -0.676 119.038 119.800 -0.143 0.000 2.119 34 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 34 Q C 2.417 178.415 176.000 -0.005 0.000 0.972 34 Q CA 1.590 57.364 55.803 -0.048 0.000 0.847 34 Q CB -0.037 28.691 28.738 -0.017 0.000 0.903 34 Q HN 0.486 nan 8.270 nan 0.000 0.433 35 C N 0.415 119.725 119.300 0.017 0.000 2.440 35 C HA -0.060 4.400 4.460 -0.000 0.000 0.278 35 C C 2.885 177.966 174.990 0.151 0.000 1.295 35 C CA 0.636 59.733 59.018 0.132 0.000 1.738 35 C CB -1.144 26.775 27.740 0.298 0.000 1.987 35 C HN 0.605 nan 8.230 nan 0.000 0.492 36 A N 0.146 122.983 122.820 0.028 0.000 1.902 36 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 36 A C 2.068 179.713 177.584 0.101 0.000 1.181 36 A CA 1.799 53.854 52.037 0.031 0.000 0.623 36 A CB -0.667 18.124 19.000 -0.348 0.000 0.818 36 A HN 0.719 nan 8.150 nan 0.000 0.443 37 Q N -0.492 119.335 119.800 0.045 0.000 2.061 37 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 37 Q C 2.073 178.137 176.000 0.107 0.000 0.984 37 Q CA 1.835 57.684 55.803 0.077 0.000 0.846 37 Q CB -0.339 28.431 28.738 0.053 0.000 0.902 37 Q HN 0.714 nan 8.270 nan 0.000 0.421 38 L N -0.662 120.645 121.223 0.140 0.000 2.109 38 L HA -0.180 4.159 4.340 -0.000 0.000 0.207 38 L C 2.592 179.572 176.870 0.182 0.000 1.086 38 L CA 0.979 55.947 54.840 0.214 0.000 0.760 38 L CB -0.656 41.540 42.059 0.228 0.000 0.910 38 L HN 0.419 nan 8.230 nan 0.000 0.437 39 H N 0.565 119.683 119.070 0.081 0.000 2.389 39 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 39 H C 2.112 177.447 175.328 0.011 0.000 1.081 39 H CA 1.480 57.556 56.048 0.046 0.000 1.345 39 H CB 0.446 30.236 29.762 0.046 0.000 1.393 39 H HN 0.322 nan 8.280 nan 0.000 0.520 40 A N 1.037 123.915 122.820 0.097 0.000 1.930 40 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 40 A C 2.583 180.129 177.584 -0.063 0.000 1.175 40 A CA 1.353 53.407 52.037 0.027 0.000 0.627 40 A CB -0.867 18.185 19.000 0.086 0.000 0.815 40 A HN 0.515 nan 8.150 nan 0.000 0.443 41 A N -1.826 120.946 122.820 -0.079 0.000 2.172 41 A HA 0.348 4.668 4.320 -0.000 0.000 0.216 41 A C 1.789 179.176 177.584 -0.328 0.000 1.154 41 A CA 1.524 53.456 52.037 -0.175 0.000 0.701 41 A CB -0.862 18.041 19.000 -0.162 0.000 0.789 41 A HN 1.914 nan 8.150 nan 0.000 0.465 42 G N -2.164 106.450 108.800 -0.310 0.000 2.154 42 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.186 42 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.186 42 G C -0.061 174.676 174.900 -0.271 0.000 1.000 42 G CA 0.066 44.987 45.100 -0.298 0.000 0.664 42 G HN 0.613 nan 8.290 nan 0.000 0.513 43 H N 0.232 119.257 119.070 -0.075 0.000 2.488 43 H HA 0.575 5.131 4.556 -0.000 0.000 0.347 43 H C 0.730 176.038 175.328 -0.033 0.000 1.174 43 H CA -0.207 55.818 56.048 -0.038 0.000 1.307 43 H CB 0.782 30.542 29.762 -0.003 0.000 1.517 43 H HN 0.294 nan 8.280 nan 0.000 0.554 44 R N 1.701 122.285 120.500 0.139 0.000 2.255 44 R HA 0.404 4.744 4.340 -0.000 0.000 0.326 44 R C -0.404 175.936 176.300 0.067 0.000 0.986 44 R CA -0.565 55.583 56.100 0.079 0.000 0.847 44 R CB 1.132 31.454 30.300 0.037 0.000 1.111 44 R HN 0.343 nan 8.270 nan 0.000 0.452 45 I N 3.758 124.369 120.570 0.068 0.000 2.406 45 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 45 I C -0.252 175.834 176.117 -0.052 0.000 0.999 45 I CA -0.917 60.393 61.300 0.017 0.000 1.124 45 I CB 1.870 39.896 38.000 0.043 0.000 1.289 45 I HN 0.311 nan 8.210 nan 0.000 0.441 46 V N 6.574 126.450 119.914 -0.064 0.000 2.384 46 V HA 0.448 4.568 4.120 -0.000 0.000 0.287 46 V C 0.211 176.231 176.094 -0.124 0.000 1.020 46 V CA -0.617 61.622 62.300 -0.102 0.000 0.850 46 V CB 2.264 34.039 31.823 -0.080 0.000 0.987 46 V HN 0.381 nan 8.190 nan 0.000 0.436 47 I N 5.326 125.778 120.570 -0.196 0.000 2.385 47 I HA 0.462 4.632 4.170 -0.000 0.000 0.294 47 I C -0.119 175.849 176.117 -0.249 0.000 0.988 47 I CA -0.387 60.758 61.300 -0.258 0.000 1.265 47 I CB 1.806 39.523 38.000 -0.473 0.000 1.388 47 I HN 0.245 nan 8.210 nan 0.000 0.480 48 V N 4.862 124.662 119.914 -0.191 0.000 2.487 48 V HA 0.441 4.561 4.120 -0.000 0.000 0.298 48 V C 0.045 176.069 176.094 -0.117 0.000 1.028 48 V CA -0.459 61.756 62.300 -0.143 0.000 0.860 48 V CB 2.025 33.798 31.823 -0.082 0.000 0.991 48 V HN 0.859 nan 8.190 nan 0.000 0.427 49 T N 3.422 117.915 114.554 -0.101 0.000 2.861 49 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 49 T C 0.075 174.816 174.700 0.067 0.000 1.003 49 T CA -0.200 61.914 62.100 0.024 0.000 0.977 49 T CB 1.589 70.503 68.868 0.075 0.000 0.996 49 T HN 0.686 nan 8.240 nan 0.000 0.448 50 S N 1.989 117.751 115.700 0.105 0.000 2.521 50 S HA 0.733 5.202 4.470 -0.000 0.000 0.278 50 S C 1.456 176.128 174.600 0.119 0.000 1.140 50 S CA 0.007 58.260 58.200 0.088 0.000 1.028 50 S CB 0.302 63.544 63.200 0.070 0.000 1.203 50 S HN 1.660 nan 8.310 nan 0.000 0.491 51 G N -0.155 108.699 108.800 0.090 0.000 2.176 51 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 51 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 51 G C 0.884 175.827 174.900 0.072 0.000 0.979 51 G CA 0.636 45.787 45.100 0.084 0.000 0.641 51 G HN 0.927 nan 8.290 nan 0.000 0.530 52 A N 0.301 123.163 122.820 0.070 0.000 1.851 52 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 52 A C 2.340 179.946 177.584 0.038 0.000 1.195 52 A CA 2.012 54.081 52.037 0.053 0.000 0.622 52 A CB -0.430 18.598 19.000 0.047 0.000 0.831 52 A HN 0.855 nan 8.150 nan 0.000 0.444 53 I N -0.303 120.291 120.570 0.039 0.000 2.315 53 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 53 I C 2.929 179.069 176.117 0.039 0.000 1.117 53 I CA 0.889 62.210 61.300 0.035 0.000 1.404 53 I CB -0.276 37.747 38.000 0.037 0.000 1.071 53 I HN 0.376 nan 8.210 nan 0.000 0.419 54 A N 0.782 123.631 122.820 0.048 0.000 1.877 54 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 54 A C 2.528 180.135 177.584 0.037 0.000 1.186 54 A CA 1.912 53.984 52.037 0.058 0.000 0.620 54 A CB -0.917 18.121 19.000 0.063 0.000 0.822 54 A HN 0.415 nan 8.150 nan 0.000 0.443 55 A N -0.600 122.234 122.820 0.023 0.000 2.015 55 A HA 0.171 4.491 4.320 -0.000 0.000 0.219 55 A C 2.319 179.900 177.584 -0.007 0.000 1.163 55 A CA 1.764 53.800 52.037 -0.001 0.000 0.646 55 A CB -1.238 17.757 19.000 -0.008 0.000 0.806 55 A HN 0.708 nan 8.150 nan 0.000 0.448 56 G N 0.016 108.817 108.800 0.002 0.000 2.433 56 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 56 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 56 G C 1.771 176.653 174.900 -0.030 0.000 1.186 56 G CA 0.899 46.004 45.100 0.008 0.000 0.779 56 G HN 0.601 nan 8.290 nan 0.000 0.543 57 R N 0.224 120.683 120.500 -0.068 0.000 2.075 57 R HA 0.024 4.364 4.340 -0.000 0.000 0.232 57 R C 2.440 178.393 176.300 -0.578 0.000 1.126 57 R CA 1.158 57.146 56.100 -0.187 0.000 0.963 57 R CB -0.438 29.850 30.300 -0.020 0.000 0.858 57 R HN 0.490 nan 8.270 nan 0.000 0.435 58 E N 0.394 120.291 120.200 -0.505 0.000 2.118 58 E HA -0.268 4.082 4.350 -0.000 0.000 0.195 58 E C 1.752 178.145 176.600 -0.344 0.000 0.992 58 E CA 1.440 57.479 56.400 -0.602 0.000 0.804 58 E CB 0.004 29.619 29.700 -0.142 0.000 0.741 58 E HN 0.377 nan 8.360 nan 0.000 0.458 59 H N -0.339 118.578 119.070 -0.256 0.000 2.470 59 H HA 0.111 4.666 4.556 -0.000 0.000 0.289 59 H C 1.538 176.776 175.328 -0.149 0.000 1.033 59 H CA 0.895 56.849 56.048 -0.157 0.000 1.331 59 H CB 0.188 29.892 29.762 -0.096 0.000 1.414 59 H HN 0.117 nan 8.280 nan 0.000 0.545 60 L N -0.590 120.522 121.223 -0.185 0.000 2.611 60 L HA 0.235 4.575 4.340 -0.000 0.000 0.229 60 L C 0.950 177.708 176.870 -0.185 0.000 1.137 60 L CA 0.351 55.084 54.840 -0.178 0.000 0.901 60 L CB 0.110 42.116 42.059 -0.089 0.000 1.098 60 L HN 0.531 nan 8.230 nan 0.000 0.456 61 G N -0.372 108.266 108.800 -0.270 0.000 2.272 61 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.280 61 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.280 61 G C 0.063 174.939 174.900 -0.040 0.000 1.067 61 G CA -0.146 44.856 45.100 -0.163 0.000 0.902 61 G HN 0.457 nan 8.290 nan 0.000 0.500 62 Y N -2.818 117.479 120.300 -0.004 0.000 2.981 62 Y HA -0.204 4.346 4.550 -0.000 0.000 0.204 62 Y C -0.517 175.382 175.900 -0.001 0.000 1.265 62 Y CA 0.346 58.446 58.100 0.001 0.000 0.941 62 Y CB -1.734 36.726 38.460 -0.000 0.000 1.254 62 Y HN 0.564 nan 8.280 nan 0.000 0.469 63 P HA 0.136 nan 4.420 nan 0.000 0.274 63 P C -0.168 177.162 177.300 0.050 0.000 1.237 63 P CA -0.357 62.769 63.100 0.042 0.000 0.793 63 P CB 1.214 32.918 31.700 0.007 0.000 0.977 64 E N 1.695 121.918 120.200 0.038 0.000 2.129 64 E HA 0.353 4.703 4.350 -0.000 0.000 0.283 64 E C -1.143 175.472 176.600 0.024 0.000 1.080 64 E CA -0.027 56.392 56.400 0.032 0.000 0.867 64 E CB -0.502 29.213 29.700 0.025 0.000 1.056 64 E HN 0.314 nan 8.360 nan 0.000 0.404 65 L N 5.570 126.809 121.223 0.025 0.000 2.388 65 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 65 L C -1.963 174.918 176.870 0.019 0.000 0.998 65 L CA -2.529 52.324 54.840 0.020 0.000 0.817 65 L CB 1.843 43.914 42.059 0.021 0.000 1.338 65 L HN 0.547 nan 8.230 nan 0.000 0.414 66 P HA -0.057 nan 4.420 nan 0.000 0.266 66 P C -0.270 177.040 177.300 0.017 0.000 1.180 66 P CA -0.115 62.994 63.100 0.015 0.000 0.765 66 P CB 0.536 32.244 31.700 0.013 0.000 0.806 67 A N 1.925 124.755 122.820 0.016 0.000 3.033 67 A HA 0.328 4.648 4.320 -0.000 0.000 0.250 67 A C 0.954 178.548 177.584 0.015 0.000 1.633 67 A CA 0.067 52.114 52.037 0.016 0.000 1.290 67 A CB -1.196 17.812 19.000 0.015 0.000 1.048 67 A HN 0.639 nan 8.150 nan 0.000 0.648 68 T N -3.654 110.909 114.554 0.016 0.000 2.870 68 T HA 0.601 4.950 4.350 -0.000 0.000 0.277 68 T C 0.893 175.603 174.700 0.016 0.000 1.000 68 T CA -0.447 61.663 62.100 0.015 0.000 0.982 68 T CB 0.529 69.405 68.868 0.014 0.000 1.249 68 T HN -0.022 nan 8.240 nan 0.000 0.589 69 I N 0.691 121.271 120.570 0.016 0.000 2.585 69 I HA 0.197 4.367 4.170 -0.000 0.000 0.254 69 I C 2.920 179.047 176.117 0.017 0.000 1.129 69 I CA 0.985 62.295 61.300 0.017 0.000 1.455 69 I CB -0.929 37.081 38.000 0.016 0.000 1.111 69 I HN 0.831 nan 8.210 nan 0.000 0.433 70 A N 0.035 122.865 122.820 0.016 0.000 2.024 70 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 70 A C 2.468 180.062 177.584 0.016 0.000 1.164 70 A CA 2.198 54.244 52.037 0.015 0.000 0.643 70 A CB -0.833 18.175 19.000 0.014 0.000 0.806 70 A HN 0.390 nan 8.150 nan 0.000 0.451 71 S N -0.308 115.402 115.700 0.017 0.000 2.344 71 S HA -0.161 4.309 4.470 -0.000 0.000 0.217 71 S C 1.992 176.604 174.600 0.020 0.000 1.033 71 S CA 1.616 59.827 58.200 0.018 0.000 1.017 71 S CB -0.270 62.942 63.200 0.020 0.000 0.941 71 S HN 0.653 nan 8.310 nan 0.000 0.430 72 K N 0.941 121.354 120.400 0.021 0.000 2.113 72 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 72 K C 2.383 178.996 176.600 0.022 0.000 1.047 72 K CA 1.305 57.606 56.287 0.023 0.000 0.928 72 K CB -0.234 32.280 32.500 0.023 0.000 0.716 72 K HN 0.467 nan 8.250 nan 0.000 0.446 73 Q N 0.503 120.315 119.800 0.020 0.000 2.079 73 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 73 Q C 2.309 178.320 176.000 0.018 0.000 0.974 73 Q CA 1.248 57.062 55.803 0.019 0.000 0.840 73 Q CB -0.231 28.518 28.738 0.017 0.000 0.898 73 Q HN 0.312 nan 8.270 nan 0.000 0.430 74 L N -1.159 120.075 121.223 0.018 0.000 2.056 74 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 74 L C 1.948 178.830 176.870 0.019 0.000 1.078 74 L CA 1.556 56.407 54.840 0.018 0.000 0.749 74 L CB -0.733 41.336 42.059 0.016 0.000 0.901 74 L HN 0.067 nan 8.230 nan 0.000 0.433 75 L N 0.431 121.666 121.223 0.020 0.000 2.042 75 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 75 L C 2.946 179.829 176.870 0.021 0.000 1.076 75 L CA 1.394 56.246 54.840 0.020 0.000 0.749 75 L CB -1.022 41.050 42.059 0.021 0.000 0.893 75 L HN 0.497 nan 8.230 nan 0.000 0.432 76 A N -0.103 122.730 122.820 0.021 0.000 1.902 76 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 76 A C 2.540 180.135 177.584 0.018 0.000 1.181 76 A CA 1.775 53.825 52.037 0.022 0.000 0.623 76 A CB -0.723 18.290 19.000 0.022 0.000 0.818 76 A HN 0.419 nan 8.150 nan 0.000 0.443 77 A N -0.511 122.319 122.820 0.017 0.000 1.865 77 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 77 A C 2.249 179.840 177.584 0.012 0.000 1.191 77 A CA 1.985 54.031 52.037 0.015 0.000 0.623 77 A CB -1.112 17.897 19.000 0.016 0.000 0.826 77 A HN 0.437 nan 8.150 nan 0.000 0.444 78 V N -0.226 119.699 119.914 0.018 0.000 2.343 78 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 78 V C 2.739 178.823 176.094 -0.016 0.000 1.051 78 V CA 2.090 64.404 62.300 0.023 0.000 1.036 78 V CB -1.306 30.556 31.823 0.065 0.000 0.654 78 V HN 0.642 nan 8.190 nan 0.000 0.451 79 G N -1.199 107.598 108.800 -0.004 0.000 2.430 79 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 79 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 79 G C 1.503 176.399 174.900 -0.007 0.000 1.146 79 G CA 0.774 45.864 45.100 -0.016 0.000 0.793 79 G HN 0.497 nan 8.290 nan 0.000 0.537 80 Q N 1.275 121.081 119.800 0.009 0.000 2.123 80 Q HA -0.044 4.296 4.340 -0.000 0.000 0.199 80 Q C 2.587 178.596 176.000 0.016 0.000 0.966 80 Q CA 1.840 57.659 55.803 0.026 0.000 0.845 80 Q CB -0.567 28.186 28.738 0.025 0.000 0.907 80 Q HN 0.363 nan 8.270 nan 0.000 0.439 81 S N -0.181 115.513 115.700 -0.009 0.000 2.365 81 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 81 S C 1.986 176.557 174.600 -0.048 0.000 1.039 81 S CA 1.289 59.474 58.200 -0.025 0.000 1.033 81 S CB -0.231 62.946 63.200 -0.040 0.000 0.887 81 S HN 0.436 nan 8.310 nan 0.000 0.447 82 R N 0.516 120.954 120.500 -0.103 0.000 2.070 82 R HA 0.041 4.381 4.340 -0.000 0.000 0.232 82 R C 2.521 178.799 176.300 -0.036 0.000 1.138 82 R CA 1.433 57.452 56.100 -0.134 0.000 0.936 82 R CB -1.276 28.895 30.300 -0.215 0.000 0.839 82 R HN 0.458 nan 8.270 nan 0.000 0.429 83 L N 0.496 121.732 121.223 0.021 0.000 2.021 83 L HA -0.263 4.077 4.340 -0.000 0.000 0.215 83 L C 2.546 179.570 176.870 0.256 0.000 1.074 83 L CA 1.326 56.244 54.840 0.131 0.000 0.760 83 L CB -0.391 41.788 42.059 0.200 0.000 0.889 83 L HN 0.161 nan 8.230 nan 0.000 0.433 84 I N -0.739 119.946 120.570 0.193 0.000 2.439 84 I HA -0.261 3.909 4.170 -0.000 0.000 0.251 84 I C 2.508 178.731 176.117 0.176 0.000 1.139 84 I CA 1.322 62.749 61.300 0.211 0.000 1.438 84 I CB -0.339 37.727 38.000 0.110 0.000 1.085 84 I HN 0.267 nan 8.210 nan 0.000 0.427 85 Q N -0.020 119.835 119.800 0.091 0.000 2.014 85 Q HA -0.258 4.082 4.340 -0.000 0.000 0.207 85 Q C 2.392 178.429 176.000 0.061 0.000 0.993 85 Q CA 2.253 58.090 55.803 0.056 0.000 0.850 85 Q CB -0.501 28.237 28.738 -0.000 0.000 0.916 85 Q HN 0.530 nan 8.270 nan 0.000 0.417 86 L N -0.585 120.643 121.223 0.009 0.000 1.990 86 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 86 L C 2.143 178.977 176.870 -0.060 0.000 1.072 86 L CA 1.778 56.561 54.840 -0.095 0.000 0.755 86 L CB -0.415 41.502 42.059 -0.238 0.000 0.889 86 L HN 0.423 nan 8.230 nan 0.000 0.432 87 W N 0.001 121.335 121.300 0.057 0.000 2.335 87 W HA -0.245 4.415 4.660 -0.000 0.000 0.311 87 W C 2.717 179.355 176.519 0.197 0.000 1.213 87 W CA 1.082 58.505 57.345 0.129 0.000 1.274 87 W CB -0.277 29.273 29.460 0.150 0.000 1.148 87 W HN 0.222 nan 8.180 nan 0.000 0.498 88 E N 0.636 121.059 120.200 0.372 0.000 2.118 88 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 88 E C 1.832 178.567 176.600 0.224 0.000 0.992 88 E CA 1.698 58.260 56.400 0.270 0.000 0.804 88 E CB -0.223 29.582 29.700 0.176 0.000 0.741 88 E HN 0.490 nan 8.360 nan 0.000 0.458 89 Q N -0.207 119.684 119.800 0.151 0.000 2.062 89 Q HA -0.013 4.326 4.340 -0.000 0.000 0.196 89 Q C 2.557 178.609 176.000 0.087 0.000 0.967 89 Q CA 0.938 56.797 55.803 0.093 0.000 0.832 89 Q CB 0.018 28.779 28.738 0.038 0.000 0.899 89 Q HN 0.293 nan 8.270 nan 0.000 0.442 90 L N -0.592 120.661 121.223 0.050 0.000 2.131 90 L HA -0.144 4.196 4.340 -0.000 0.000 0.210 90 L C 2.000 178.904 176.870 0.055 0.000 1.092 90 L CA 1.098 55.931 54.840 -0.010 0.000 0.759 90 L CB -0.301 41.654 42.059 -0.173 0.000 0.903 90 L HN 0.216 nan 8.230 nan 0.000 0.435 91 F N -0.047 120.001 119.950 0.163 0.000 2.367 91 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 91 F C 2.881 178.753 175.800 0.120 0.000 1.094 91 F CA 1.026 59.116 58.000 0.149 0.000 1.409 91 F CB -0.057 39.004 39.000 0.101 0.000 1.064 91 F HN 0.116 nan 8.300 nan 0.000 0.528 92 S N 0.332 116.191 115.700 0.266 0.000 2.447 92 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 92 S C 1.871 176.527 174.600 0.094 0.000 1.006 92 S CA 0.871 59.158 58.200 0.145 0.000 0.957 92 S CB -0.932 62.344 63.200 0.126 0.000 0.773 92 S HN 0.436 nan 8.310 nan 0.000 0.507 93 I N -0.192 120.434 120.570 0.094 0.000 2.335 93 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 93 I C 1.251 177.254 176.117 -0.190 0.000 1.129 93 I CA 1.305 62.569 61.300 -0.061 0.000 1.402 93 I CB -0.288 37.644 38.000 -0.113 0.000 1.069 93 I HN 0.320 nan 8.210 nan 0.000 0.424 94 Y N 0.695 121.012 120.300 0.028 0.000 2.532 94 Y HA 0.333 4.883 4.550 -0.000 0.000 0.283 94 Y C 1.505 177.423 175.900 0.030 0.000 1.181 94 Y CA -0.094 58.030 58.100 0.041 0.000 1.256 94 Y CB -0.156 38.346 38.460 0.071 0.000 1.112 94 Y HN 0.186 nan 8.280 nan 0.000 0.521 95 G N 1.546 110.397 108.800 0.087 0.000 2.338 95 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.296 95 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.296 95 G C -0.296 174.549 174.900 -0.091 0.000 1.040 95 G CA 0.213 45.305 45.100 -0.013 0.000 1.004 95 G HN 0.421 nan 8.290 nan 0.000 0.509 96 I N 0.711 121.229 120.570 -0.086 0.000 2.499 96 I HA 0.339 4.509 4.170 -0.000 0.000 0.288 96 I C 0.054 176.043 176.117 -0.213 0.000 1.048 96 I CA -1.121 60.059 61.300 -0.199 0.000 1.062 96 I CB 1.521 39.440 38.000 -0.136 0.000 1.238 96 I HN 0.098 nan 8.210 nan 0.000 0.426 97 H N 4.762 123.795 119.070 -0.063 0.000 2.505 97 H HA 0.580 5.136 4.556 -0.000 0.000 0.351 97 H C -0.237 175.003 175.328 -0.146 0.000 1.151 97 H CA -0.446 55.571 56.048 -0.052 0.000 1.339 97 H CB 2.046 31.794 29.762 -0.024 0.000 1.483 97 H HN 0.372 nan 8.280 nan 0.000 0.558 98 V N -0.927 119.017 119.914 0.052 0.000 3.113 98 V HA 0.941 5.061 4.120 -0.000 0.000 0.316 98 V C 0.283 176.359 176.094 -0.029 0.000 1.125 98 V CA -0.947 61.319 62.300 -0.058 0.000 1.026 98 V CB 1.906 33.714 31.823 -0.024 0.000 1.080 98 V HN 0.869 nan 8.190 nan 0.000 0.444 99 G N 0.765 109.526 108.800 -0.065 0.000 2.723 99 G HA2 0.494 4.453 3.960 -0.000 0.000 0.295 99 G HA3 0.494 4.453 3.960 -0.000 0.000 0.295 99 G C -1.114 173.750 174.900 -0.060 0.000 1.464 99 G CA -0.621 44.448 45.100 -0.051 0.000 1.012 99 G HN 0.924 nan 8.290 nan 0.000 0.522 100 Q N 2.070 121.847 119.800 -0.038 0.000 2.296 100 Q HA 0.443 4.783 4.340 -0.000 0.000 0.262 100 Q C -0.436 175.538 176.000 -0.044 0.000 0.981 100 Q CA 0.226 56.006 55.803 -0.038 0.000 0.905 100 Q CB 0.594 29.324 28.738 -0.014 0.000 1.186 100 Q HN 0.487 nan 8.270 nan 0.000 0.399 101 M N 5.790 125.358 119.600 -0.054 0.000 2.067 101 M HA 0.366 4.846 4.480 -0.000 0.000 0.286 101 M C -1.331 174.945 176.300 -0.039 0.000 0.922 101 M CA -0.412 54.860 55.300 -0.047 0.000 0.937 101 M CB 1.362 33.926 32.600 -0.060 0.000 1.550 101 M HN 0.455 nan 8.290 nan 0.000 0.433 102 L N 5.873 127.081 121.223 -0.024 0.000 2.282 102 L HA 0.732 5.071 4.340 -0.000 0.000 0.288 102 L C -0.956 175.909 176.870 -0.008 0.000 1.033 102 L CA -0.950 53.881 54.840 -0.014 0.000 0.807 102 L CB 1.081 43.137 42.059 -0.005 0.000 1.209 102 L HN 0.565 nan 8.230 nan 0.000 0.423 103 L N 1.207 122.429 121.223 -0.003 0.000 2.479 103 L HA 0.915 5.255 4.340 -0.000 0.000 0.255 103 L C -0.148 176.734 176.870 0.020 0.000 1.026 103 L CA -0.514 54.331 54.840 0.008 0.000 0.842 103 L CB 1.731 43.793 42.059 0.006 0.000 1.444 103 L HN 0.538 nan 8.230 nan 0.000 0.409 104 T N -3.702 110.872 114.554 0.033 0.000 2.742 104 T HA 0.558 4.908 4.350 -0.000 0.000 0.282 104 T C 0.703 175.441 174.700 0.063 0.000 1.025 104 T CA -0.780 61.346 62.100 0.042 0.000 1.020 104 T CB 1.624 70.514 68.868 0.038 0.000 1.317 104 T HN 0.644 nan 8.240 nan 0.000 0.538 105 R N -0.121 120.421 120.500 0.070 0.000 2.120 105 R HA 0.019 4.359 4.340 -0.000 0.000 0.234 105 R C 2.670 179.032 176.300 0.102 0.000 1.123 105 R CA 1.203 57.360 56.100 0.094 0.000 0.975 105 R CB -0.925 29.425 30.300 0.085 0.000 0.866 105 R HN 0.773 nan 8.270 nan 0.000 0.446 106 A N 1.720 124.587 122.820 0.077 0.000 1.958 106 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 106 A C 1.503 179.136 177.584 0.081 0.000 1.178 106 A CA 1.848 53.928 52.037 0.072 0.000 0.642 106 A CB -0.383 18.648 19.000 0.051 0.000 0.816 106 A HN 0.236 nan 8.150 nan 0.000 0.453 107 D N -1.075 119.372 120.400 0.078 0.000 2.371 107 D HA 0.013 4.652 4.640 -0.000 0.000 0.221 107 D C 0.814 177.192 176.300 0.129 0.000 0.986 107 D CA 0.836 54.882 54.000 0.076 0.000 0.899 107 D CB -0.006 40.823 40.800 0.048 0.000 0.902 107 D HN 0.521 nan 8.370 nan 0.000 0.530 108 M N 0.304 120.017 119.600 0.189 0.000 2.876 108 M HA 0.102 4.582 4.480 -0.000 0.000 0.367 108 M C 1.289 177.794 176.300 0.342 0.000 1.242 108 M CA -0.175 55.319 55.300 0.323 0.000 0.889 108 M CB 0.866 33.712 32.600 0.410 0.000 1.353 108 M HN -0.098 nan 8.290 nan 0.000 0.511 109 E N -0.289 120.054 120.200 0.237 0.000 2.122 109 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 109 E C -0.072 176.693 176.600 0.274 0.000 0.977 109 E CA 0.524 57.071 56.400 0.245 0.000 0.820 109 E CB 0.285 30.069 29.700 0.140 0.000 0.770 109 E HN 0.325 nan 8.360 nan 0.000 0.462 110 D N 0.569 121.019 120.400 0.082 0.000 2.388 110 D HA 0.092 4.732 4.640 -0.000 0.000 0.254 110 D C 0.697 176.675 176.300 -0.537 0.000 1.111 110 D CA -0.355 53.553 54.000 -0.152 0.000 0.993 110 D CB 1.526 42.255 40.800 -0.118 0.000 1.118 110 D HN -0.023 nan 8.370 nan 0.000 0.502 111 R N 0.655 120.539 120.500 -1.026 0.000 2.090 111 R HA -0.126 4.213 4.340 -0.000 0.000 0.228 111 R C 1.538 177.607 176.300 -0.385 0.000 1.110 111 R CA 1.544 56.975 56.100 -1.115 0.000 0.973 111 R CB 0.014 29.679 30.300 -1.058 0.000 0.869 111 R HN 0.342 nan 8.270 nan 0.000 0.440 112 E N 0.026 120.065 120.200 -0.268 0.000 2.049 112 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 112 E C 2.070 178.629 176.600 -0.068 0.000 1.007 112 E CA 1.934 58.255 56.400 -0.131 0.000 0.809 112 E CB -0.072 29.566 29.700 -0.104 0.000 0.749 112 E HN 0.313 nan 8.360 nan 0.000 0.450 113 R N -0.674 119.800 120.500 -0.043 0.000 2.090 113 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 113 R C 2.280 178.601 176.300 0.035 0.000 1.110 113 R CA 1.021 57.121 56.100 0.000 0.000 0.973 113 R CB -0.398 29.917 30.300 0.024 0.000 0.869 113 R HN 0.188 nan 8.270 nan 0.000 0.440 114 F N 1.748 121.658 119.950 -0.067 0.000 2.095 114 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 114 F C 1.806 177.588 175.800 -0.030 0.000 1.104 114 F CA 1.494 59.487 58.000 -0.011 0.000 1.232 114 F CB -0.153 38.863 39.000 0.026 0.000 0.987 114 F HN -0.106 nan 8.300 nan 0.000 0.475 115 L N 0.285 121.503 121.223 -0.008 0.000 2.093 115 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 115 L C 2.499 179.282 176.870 -0.145 0.000 1.085 115 L CA 1.552 56.332 54.840 -0.099 0.000 0.755 115 L CB -0.967 41.087 42.059 -0.009 0.000 0.904 115 L HN 0.366 nan 8.230 nan 0.000 0.435 116 N N 0.607 119.244 118.700 -0.104 0.000 2.120 116 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 116 N C 1.866 177.307 175.510 -0.114 0.000 1.024 116 N CA 1.409 54.406 53.050 -0.089 0.000 0.852 116 N CB 0.156 38.607 38.487 -0.059 0.000 1.003 116 N HN 0.311 nan 8.380 nan 0.000 0.424 117 A N 1.589 124.319 122.820 -0.150 0.000 1.933 117 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 117 A C 2.299 179.758 177.584 -0.208 0.000 1.175 117 A CA 0.918 52.857 52.037 -0.163 0.000 0.628 117 A CB -0.582 18.320 19.000 -0.165 0.000 0.814 117 A HN 0.347 nan 8.150 nan 0.000 0.444 118 R N -0.317 119.998 120.500 -0.308 0.000 2.066 118 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 118 R C 1.347 177.554 176.300 -0.154 0.000 1.131 118 R CA 1.734 57.667 56.100 -0.278 0.000 0.955 118 R CB -0.352 29.724 30.300 -0.374 0.000 0.851 118 R HN 0.425 nan 8.270 nan 0.000 0.432 119 D N -0.393 119.932 120.400 -0.126 0.000 2.182 119 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 119 D C 1.701 177.959 176.300 -0.071 0.000 0.986 119 D CA 1.479 55.431 54.000 -0.080 0.000 0.847 119 D CB -0.350 40.411 40.800 -0.065 0.000 0.942 119 D HN 0.245 nan 8.370 nan 0.000 0.467 120 T N 1.125 115.631 114.554 -0.080 0.000 2.701 120 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 120 T C 1.797 176.457 174.700 -0.067 0.000 1.040 120 T CA 0.307 62.367 62.100 -0.067 0.000 1.147 120 T CB -0.305 68.522 68.868 -0.068 0.000 0.865 120 T HN 0.009 nan 8.240 nan 0.000 0.426 121 L N 1.857 123.031 121.223 -0.082 0.000 2.013 121 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 121 L C 2.383 179.216 176.870 -0.062 0.000 1.073 121 L CA 1.803 56.597 54.840 -0.077 0.000 0.753 121 L CB -0.801 41.201 42.059 -0.094 0.000 0.890 121 L HN 0.067 nan 8.230 nan 0.000 0.432 122 R N -0.074 120.390 120.500 -0.061 0.000 2.073 122 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 122 R C 2.194 178.474 176.300 -0.034 0.000 1.134 122 R CA 1.457 57.531 56.100 -0.043 0.000 0.952 122 R CB -1.499 28.777 30.300 -0.041 0.000 0.850 122 R HN 0.516 nan 8.270 nan 0.000 0.433 123 A N 1.610 124.408 122.820 -0.037 0.000 1.873 123 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 123 A C 2.482 180.051 177.584 -0.024 0.000 1.193 123 A CA 1.544 53.563 52.037 -0.029 0.000 0.629 123 A CB -0.833 18.147 19.000 -0.033 0.000 0.826 123 A HN 0.214 nan 8.150 nan 0.000 0.447 124 L N -0.755 120.449 121.223 -0.032 0.000 1.997 124 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 124 L C 2.678 179.540 176.870 -0.014 0.000 1.074 124 L CA 1.772 56.595 54.840 -0.028 0.000 0.763 124 L CB -0.612 41.420 42.059 -0.045 0.000 0.890 124 L HN 0.418 nan 8.230 nan 0.000 0.434 125 L N -0.956 120.256 121.223 -0.019 0.000 2.056 125 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 125 L C 2.265 179.135 176.870 0.000 0.000 1.078 125 L CA 0.995 55.833 54.840 -0.005 0.000 0.749 125 L CB -0.720 41.331 42.059 -0.012 0.000 0.901 125 L HN 0.310 nan 8.230 nan 0.000 0.433 126 D N 0.295 120.690 120.400 -0.008 0.000 2.182 126 D HA -0.152 4.488 4.640 -0.000 0.000 0.201 126 D C 1.290 177.588 176.300 -0.002 0.000 0.986 126 D CA 1.106 55.100 54.000 -0.008 0.000 0.847 126 D CB -0.202 40.591 40.800 -0.011 0.000 0.942 126 D HN 0.394 nan 8.370 nan 0.000 0.467 127 N N 0.712 119.417 118.700 0.007 0.000 2.295 127 N HA 0.015 4.755 4.740 -0.000 0.000 0.221 127 N C -0.397 175.145 175.510 0.054 0.000 1.129 127 N CA -0.028 53.035 53.050 0.023 0.000 0.836 127 N CB 0.106 38.605 38.487 0.019 0.000 1.040 127 N HN 0.266 nan 8.380 nan 0.000 0.494 128 N N -0.767 117.968 118.700 0.058 0.000 2.708 128 N HA -0.159 4.580 4.740 -0.000 0.000 0.251 128 N C -0.802 174.841 175.510 0.222 0.000 1.123 128 N CA 0.077 53.218 53.050 0.152 0.000 0.739 128 N CB -1.181 37.372 38.487 0.109 0.000 1.113 128 N HN -0.009 nan 8.380 nan 0.000 0.561 129 V N 0.886 120.856 119.914 0.093 0.000 2.607 129 V HA 0.289 4.409 4.120 -0.000 0.000 0.289 129 V C 0.848 176.901 176.094 -0.070 0.000 1.053 129 V CA -0.655 61.655 62.300 0.018 0.000 0.996 129 V CB 1.871 33.699 31.823 0.009 0.000 0.995 129 V HN -0.023 nan 8.190 nan 0.000 0.476 130 V N 7.218 126.998 119.914 -0.223 0.000 2.353 130 V HA 0.240 4.360 4.120 -0.000 0.000 0.264 130 V C -2.190 173.748 176.094 -0.260 0.000 1.049 130 V CA -1.694 60.411 62.300 -0.325 0.000 0.896 130 V CB 1.016 32.408 31.823 -0.717 0.000 1.025 130 V HN 0.784 nan 8.190 nan 0.000 0.475 131 P HA 0.127 nan 4.420 nan 0.000 0.271 131 P C -0.512 176.656 177.300 -0.219 0.000 1.226 131 P CA 0.056 63.058 63.100 -0.163 0.000 0.765 131 P CB 0.683 32.309 31.700 -0.123 0.000 0.835 132 V N 6.162 125.945 119.914 -0.219 0.000 2.333 132 V HA 0.299 4.419 4.120 -0.000 0.000 0.274 132 V C 0.548 176.521 176.094 -0.201 0.000 1.028 132 V CA -0.319 61.802 62.300 -0.299 0.000 0.851 132 V CB 0.424 32.043 31.823 -0.339 0.000 1.000 132 V HN 0.420 nan 8.190 nan 0.000 0.456 133 I N 4.941 125.397 120.570 -0.190 0.000 2.437 133 I HA 0.545 4.715 4.170 -0.000 0.000 0.298 133 I C 0.016 176.076 176.117 -0.095 0.000 0.984 133 I CA -0.191 61.038 61.300 -0.118 0.000 1.214 133 I CB 1.777 39.718 38.000 -0.098 0.000 1.365 133 I HN 0.554 nan 8.210 nan 0.000 0.469 134 N N 2.987 121.655 118.700 -0.054 0.000 2.591 134 N HA 0.162 4.902 4.740 -0.000 0.000 0.263 134 N C -1.209 174.294 175.510 -0.012 0.000 1.308 134 N CA -0.722 52.312 53.050 -0.027 0.000 0.837 134 N CB 1.943 40.425 38.487 -0.009 0.000 1.548 134 N HN 0.528 nan 8.380 nan 0.000 0.493 135 E N 0.449 120.649 120.200 -0.000 0.000 2.465 135 E HA -0.001 4.349 4.350 -0.000 0.000 0.260 135 E C -0.194 176.412 176.600 0.010 0.000 0.980 135 E CA 0.047 56.452 56.400 0.008 0.000 0.927 135 E CB 0.216 29.924 29.700 0.013 0.000 0.934 135 E HN 0.299 nan 8.360 nan 0.000 0.459 136 N N 4.614 123.321 118.700 0.011 0.000 2.892 136 N HA -0.049 4.691 4.740 -0.000 0.000 0.300 136 N C -0.486 175.033 175.510 0.016 0.000 1.211 136 N CA 0.125 53.183 53.050 0.012 0.000 1.158 136 N CB 0.036 38.530 38.487 0.011 0.000 1.455 136 N HN 0.500 nan 8.380 nan 0.000 0.524 137 D N 0.811 121.222 120.400 0.017 0.000 2.219 137 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 137 D C 1.365 177.676 176.300 0.018 0.000 0.970 137 D CA 0.680 54.692 54.000 0.019 0.000 0.851 137 D CB 0.230 41.043 40.800 0.022 0.000 0.943 137 D HN 0.580 nan 8.370 nan 0.000 0.488 138 A N 0.297 123.127 122.820 0.017 0.000 2.014 138 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 138 A C 1.241 178.834 177.584 0.015 0.000 1.163 138 A CA 0.577 52.624 52.037 0.016 0.000 0.652 138 A CB 0.420 19.428 19.000 0.015 0.000 0.808 138 A HN 0.094 nan 8.150 nan 0.000 0.449 139 V N -0.107 119.816 119.914 0.015 0.000 2.383 139 V HA 0.659 4.779 4.120 -0.000 0.000 0.261 139 V C -0.316 175.788 176.094 0.017 0.000 0.987 139 V CA 0.244 62.553 62.300 0.015 0.000 0.853 139 V CB -0.091 31.740 31.823 0.013 0.000 1.095 139 V HN 0.696 nan 8.190 nan 0.000 0.461 140 A N 1.507 124.337 122.820 0.018 0.000 2.582 140 A HA 0.790 5.110 4.320 -0.000 0.000 0.297 140 A C -0.137 177.459 177.584 0.020 0.000 1.059 140 A CA -0.158 51.891 52.037 0.020 0.000 0.705 140 A CB 1.521 20.534 19.000 0.022 0.000 1.279 140 A HN 0.615 nan 8.150 nan 0.000 0.404 141 T N -0.284 114.283 114.554 0.022 0.000 2.899 141 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 141 T C 1.454 176.167 174.700 0.023 0.000 1.004 141 T CA 0.225 62.338 62.100 0.021 0.000 1.043 141 T CB 1.439 70.320 68.868 0.022 0.000 1.013 141 T HN 1.873 nan 8.240 nan 0.000 0.518 142 A N 1.011 123.844 122.820 0.021 0.000 1.940 142 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 142 A C 2.150 179.748 177.584 0.024 0.000 1.176 142 A CA 1.894 53.944 52.037 0.022 0.000 0.631 142 A CB -1.096 17.916 19.000 0.020 0.000 0.814 142 A HN 0.949 nan 8.150 nan 0.000 0.446 143 E N -0.016 120.198 120.200 0.024 0.000 2.085 143 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 143 E C 1.810 178.427 176.600 0.029 0.000 0.994 143 E CA 1.705 58.120 56.400 0.024 0.000 0.801 143 E CB -0.430 29.285 29.700 0.024 0.000 0.743 143 E HN 0.919 nan 8.360 nan 0.000 0.453 144 I N -2.282 118.307 120.570 0.031 0.000 3.728 144 I HA 0.128 4.298 4.170 -0.000 0.000 0.307 144 I C 0.434 176.575 176.117 0.039 0.000 1.276 144 I CA -0.152 61.171 61.300 0.037 0.000 1.285 144 I CB 0.177 38.199 38.000 0.037 0.000 1.038 144 I HN -0.227 nan 8.210 nan 0.000 0.445 145 K N 1.163 121.583 120.400 0.034 0.000 2.319 145 K HA 0.168 4.488 4.320 -0.000 0.000 0.265 145 K C 1.083 177.704 176.600 0.036 0.000 1.000 145 K CA -0.184 56.122 56.287 0.032 0.000 0.943 145 K CB 1.912 34.428 32.500 0.027 0.000 0.950 145 K HN -0.028 nan 8.250 nan 0.000 0.485 146 V N 1.128 121.062 119.914 0.034 0.000 2.453 146 V HA -0.106 4.014 4.120 -0.000 0.000 0.247 146 V C 1.513 177.622 176.094 0.024 0.000 1.048 146 V CA 2.150 64.470 62.300 0.033 0.000 1.049 146 V CB -0.609 31.230 31.823 0.028 0.000 0.672 146 V HN 1.220 nan 8.190 nan 0.000 0.457 147 G N 0.477 109.289 108.800 0.020 0.000 2.659 147 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.202 147 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.202 147 G C -0.008 174.899 174.900 0.012 0.000 1.186 147 G CA 0.127 45.237 45.100 0.017 0.000 0.783 147 G HN 0.654 nan 8.290 nan 0.000 0.521 148 D N -0.035 120.369 120.400 0.007 0.000 2.596 148 D HA 0.438 5.078 4.640 -0.000 0.000 0.234 148 D C -0.053 176.246 176.300 -0.002 0.000 1.181 148 D CA -0.852 53.149 54.000 0.003 0.000 0.856 148 D CB 1.009 41.807 40.800 -0.003 0.000 1.498 148 D HN -0.067 nan 8.370 nan 0.000 0.446 149 N N 0.157 118.856 118.700 -0.002 0.000 2.494 149 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 149 N C 0.732 176.229 175.510 -0.022 0.000 1.076 149 N CA 0.430 53.475 53.050 -0.007 0.000 0.908 149 N CB 0.068 38.556 38.487 0.001 0.000 0.967 149 N HN 0.361 nan 8.380 nan 0.000 0.449 150 D N 0.514 120.897 120.400 -0.028 0.000 2.077 150 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 150 D C 1.462 177.723 176.300 -0.066 0.000 0.986 150 D CA 0.840 54.810 54.000 -0.050 0.000 0.829 150 D CB -0.345 40.420 40.800 -0.058 0.000 0.983 150 D HN 0.235 nan 8.370 nan 0.000 0.453 151 N N 0.782 119.446 118.700 -0.060 0.000 2.094 151 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 151 N C 1.999 177.481 175.510 -0.046 0.000 1.023 151 N CA 0.566 53.578 53.050 -0.064 0.000 0.857 151 N CB -0.320 38.140 38.487 -0.044 0.000 1.013 151 N HN 0.111 nan 8.380 nan 0.000 0.426 152 L N 1.569 122.776 121.223 -0.026 0.000 2.083 152 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 152 L C 2.479 179.335 176.870 -0.025 0.000 1.083 152 L CA 1.642 56.474 54.840 -0.013 0.000 0.752 152 L CB -0.866 41.189 42.059 -0.008 0.000 0.899 152 L HN 0.184 nan 8.230 nan 0.000 0.433 153 S N -0.841 114.835 115.700 -0.041 0.000 2.406 153 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 153 S C 2.123 176.689 174.600 -0.056 0.000 1.020 153 S CA 0.682 58.852 58.200 -0.049 0.000 0.965 153 S CB -0.814 62.353 63.200 -0.054 0.000 0.798 153 S HN 0.485 nan 8.310 nan 0.000 0.488 154 A N 2.039 124.814 122.820 -0.075 0.000 1.933 154 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 154 A C 2.303 179.850 177.584 -0.061 0.000 1.175 154 A CA 1.335 53.311 52.037 -0.101 0.000 0.628 154 A CB -0.798 18.103 19.000 -0.165 0.000 0.814 154 A HN 0.563 nan 8.150 nan 0.000 0.444 155 L N -0.970 120.241 121.223 -0.020 0.000 2.093 155 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 155 L C 3.022 179.928 176.870 0.061 0.000 1.085 155 L CA 0.930 55.806 54.840 0.060 0.000 0.755 155 L CB -0.522 41.591 42.059 0.091 0.000 0.904 155 L HN 0.419 nan 8.230 nan 0.000 0.435 156 A N 0.089 122.914 122.820 0.009 0.000 1.969 156 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 156 A C 2.531 180.106 177.584 -0.016 0.000 1.169 156 A CA 1.491 53.518 52.037 -0.016 0.000 0.635 156 A CB -0.498 18.478 19.000 -0.040 0.000 0.810 156 A HN 0.379 nan 8.150 nan 0.000 0.445 157 A N 0.161 122.972 122.820 -0.014 0.000 1.873 157 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 157 A C 2.086 179.683 177.584 0.022 0.000 1.186 157 A CA 1.445 53.474 52.037 -0.012 0.000 0.616 157 A CB -0.600 18.381 19.000 -0.032 0.000 0.823 157 A HN 0.465 nan 8.150 nan 0.000 0.442 158 I N -0.257 120.347 120.570 0.057 0.000 2.163 158 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 158 I C 2.442 178.651 176.117 0.153 0.000 1.085 158 I CA 1.219 62.603 61.300 0.139 0.000 1.347 158 I CB -0.337 37.799 38.000 0.226 0.000 1.044 158 I HN 0.304 nan 8.210 nan 0.000 0.408 159 L N 0.345 121.620 121.223 0.087 0.000 2.017 159 L HA -0.203 4.136 4.340 -0.000 0.000 0.208 159 L C 2.628 179.465 176.870 -0.056 0.000 1.073 159 L CA 1.523 56.324 54.840 -0.064 0.000 0.745 159 L CB -0.622 41.354 42.059 -0.139 0.000 0.894 159 L HN 0.248 nan 8.230 nan 0.000 0.432 160 A N -0.634 122.167 122.820 -0.031 0.000 2.167 160 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 160 A C 1.616 179.194 177.584 -0.009 0.000 1.151 160 A CA 0.753 52.771 52.037 -0.032 0.000 0.735 160 A CB -0.524 18.454 19.000 -0.036 0.000 0.802 160 A HN 0.559 nan 8.150 nan 0.000 0.467 161 G N -1.241 107.568 108.800 0.014 0.000 2.225 161 G HA2 0.104 4.064 3.960 -0.000 0.000 0.264 161 G HA3 0.104 4.064 3.960 -0.000 0.000 0.264 161 G C 0.356 175.265 174.900 0.015 0.000 1.060 161 G CA 0.383 45.499 45.100 0.027 0.000 0.833 161 G HN 1.545 nan 8.290 nan 0.000 0.498 162 A N -0.460 122.364 122.820 0.006 0.000 2.445 162 A HA 0.530 4.850 4.320 -0.000 0.000 0.242 162 A C 1.255 178.836 177.584 -0.006 0.000 1.075 162 A CA 0.712 52.744 52.037 -0.008 0.000 0.777 162 A CB 0.381 19.370 19.000 -0.019 0.000 1.013 162 A HN 0.290 nan 8.150 nan 0.000 0.493 163 D N 0.603 120.994 120.400 -0.016 0.000 2.271 163 D HA 0.067 4.707 4.640 -0.000 0.000 0.206 163 D C 0.122 176.404 176.300 -0.030 0.000 0.967 163 D CA 1.266 55.256 54.000 -0.017 0.000 0.867 163 D CB 0.278 41.063 40.800 -0.024 0.000 0.960 163 D HN 0.585 nan 8.370 nan 0.000 0.509 164 K N 0.112 120.488 120.400 -0.041 0.000 2.532 164 K HA 0.484 4.804 4.320 -0.000 0.000 0.265 164 K C -1.461 175.111 176.600 -0.047 0.000 0.948 164 K CA -0.891 55.367 56.287 -0.048 0.000 0.842 164 K CB 2.936 35.399 32.500 -0.061 0.000 1.392 164 K HN -0.164 nan 8.250 nan 0.000 0.436 165 L N 2.527 123.721 121.223 -0.049 0.000 2.376 165 L HA 0.504 4.843 4.340 -0.000 0.000 0.275 165 L C -1.855 174.987 176.870 -0.046 0.000 0.987 165 L CA -0.781 54.028 54.840 -0.052 0.000 0.828 165 L CB 1.497 43.517 42.059 -0.066 0.000 1.249 165 L HN 0.564 nan 8.230 nan 0.000 0.409 166 L N 6.254 127.454 121.223 -0.037 0.000 2.298 166 L HA 0.553 4.893 4.340 -0.000 0.000 0.284 166 L C -1.407 175.451 176.870 -0.020 0.000 1.013 166 L CA -0.281 54.545 54.840 -0.024 0.000 0.824 166 L CB 1.355 43.404 42.059 -0.018 0.000 1.221 166 L HN 0.627 nan 8.230 nan 0.000 0.418 167 L N 6.925 128.138 121.223 -0.017 0.000 2.314 167 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 167 L C -0.483 176.393 176.870 0.009 0.000 1.068 167 L CA -0.404 54.428 54.840 -0.014 0.000 0.894 167 L CB 0.593 42.630 42.059 -0.037 0.000 1.275 167 L HN 0.520 nan 8.230 nan 0.000 0.432 168 L N 2.721 123.956 121.223 0.020 0.000 2.361 168 L HA 0.316 4.656 4.340 -0.000 0.000 0.278 168 L C 0.576 177.470 176.870 0.040 0.000 1.113 168 L CA 0.413 55.273 54.840 0.033 0.000 0.849 168 L CB 1.119 43.204 42.059 0.043 0.000 1.155 168 L HN 0.514 nan 8.230 nan 0.000 0.452 169 T N -0.379 114.200 114.554 0.042 0.000 2.693 169 T HA 0.228 4.578 4.350 -0.000 0.000 0.278 169 T C -0.131 174.600 174.700 0.051 0.000 0.994 169 T CA -0.526 61.603 62.100 0.047 0.000 1.033 169 T CB 1.426 70.322 68.868 0.047 0.000 1.342 169 T HN 0.719 nan 8.240 nan 0.000 0.538 170 D N 0.784 121.216 120.400 0.053 0.000 2.370 170 D HA 0.166 4.806 4.640 -0.000 0.000 0.230 170 D C 0.398 176.732 176.300 0.056 0.000 1.143 170 D CA -0.189 53.841 54.000 0.051 0.000 0.834 170 D CB -0.095 40.733 40.800 0.047 0.000 0.944 170 D HN 0.644 nan 8.370 nan 0.000 0.504 171 Q N -1.134 118.712 119.800 0.076 0.000 2.626 171 Q HA 0.302 4.642 4.340 -0.000 0.000 0.300 171 Q C -0.194 175.888 176.000 0.136 0.000 0.988 171 Q CA -0.910 54.963 55.803 0.117 0.000 0.761 171 Q CB 1.132 29.955 28.738 0.142 0.000 1.494 171 Q HN -0.204 nan 8.270 nan 0.000 0.439 172 K N -0.400 120.121 120.400 0.201 0.000 2.148 172 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 172 K C 0.655 177.269 176.600 0.024 0.000 1.050 172 K CA 1.550 57.896 56.287 0.098 0.000 0.942 172 K CB 0.071 32.621 32.500 0.084 0.000 0.724 172 K HN 0.705 nan 8.250 nan 0.000 0.446 173 G N -0.281 108.555 108.800 0.060 0.000 2.455 173 G HA2 0.035 3.994 3.960 -0.000 0.000 0.223 173 G HA3 0.035 3.994 3.960 -0.000 0.000 0.223 173 G C -1.965 172.974 174.900 0.065 0.000 1.226 173 G CA -0.892 44.220 45.100 0.020 0.000 0.948 173 G HN -0.003 nan 8.290 nan 0.000 0.478 174 L N 1.042 122.277 121.223 0.019 0.000 2.290 174 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 174 L C -0.876 175.977 176.870 -0.030 0.000 1.078 174 L CA -0.502 54.388 54.840 0.084 0.000 0.815 174 L CB 0.525 42.662 42.059 0.130 0.000 1.162 174 L HN 0.591 nan 8.230 nan 0.000 0.435 175 Y N 1.200 121.512 120.300 0.020 0.000 2.528 175 Y HA 0.162 4.711 4.550 -0.000 0.000 0.335 175 Y C 1.654 177.557 175.900 0.006 0.000 1.093 175 Y CA -0.278 57.825 58.100 0.006 0.000 1.134 175 Y CB 1.924 40.389 38.460 0.009 0.000 1.253 175 Y HN 0.692 nan 8.280 nan 0.000 0.478 176 T N -1.276 113.382 114.554 0.174 0.000 2.962 176 T HA 0.364 4.713 4.350 -0.000 0.000 0.270 176 T C 0.528 175.285 174.700 0.095 0.000 1.088 176 T CA 0.948 63.107 62.100 0.098 0.000 1.127 176 T CB -0.121 68.788 68.868 0.069 0.000 0.883 176 T HN 0.669 nan 8.240 nan 0.000 0.493 177 A N 0.213 123.104 122.820 0.119 0.000 2.515 177 A HA 0.529 4.849 4.320 -0.000 0.000 0.299 177 A C -1.615 175.984 177.584 0.026 0.000 1.179 177 A CA -0.714 51.359 52.037 0.061 0.000 0.656 177 A CB 0.472 19.495 19.000 0.039 0.000 1.306 177 A HN 0.175 nan 8.150 nan 0.000 0.459 178 D N 1.152 121.541 120.400 -0.019 0.000 2.339 178 D HA 0.289 4.929 4.640 -0.000 0.000 0.256 178 D C -1.981 174.238 176.300 -0.135 0.000 1.214 178 D CA -1.030 52.923 54.000 -0.079 0.000 0.877 178 D CB 1.031 41.800 40.800 -0.052 0.000 1.111 178 D HN 0.173 nan 8.370 nan 0.000 0.478 179 P HA 0.161 nan 4.420 nan 0.000 0.226 179 P C 0.270 177.454 177.300 -0.194 0.000 1.758 179 P CA 0.124 63.039 63.100 -0.307 0.000 0.896 179 P CB 0.239 31.507 31.700 -0.720 0.000 1.784 180 R N -0.861 119.566 120.500 -0.121 0.000 3.001 180 R HA 0.020 4.360 4.340 -0.000 0.000 0.160 180 R C 2.055 178.324 176.300 -0.051 0.000 0.830 180 R CA 0.618 56.672 56.100 -0.077 0.000 1.363 180 R CB -0.470 29.789 30.300 -0.070 0.000 1.669 180 R HN 0.022 nan 8.270 nan 0.000 0.553 181 S N 0.775 116.446 115.700 -0.048 0.000 2.368 181 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 181 S C 0.647 175.231 174.600 -0.026 0.000 1.044 181 S CA 1.653 59.834 58.200 -0.032 0.000 1.062 181 S CB -0.319 62.864 63.200 -0.028 0.000 0.931 181 S HN 0.466 nan 8.310 nan 0.000 0.440 182 N N 0.278 118.959 118.700 -0.032 0.000 2.491 182 N HA 0.351 5.091 4.740 -0.000 0.000 0.274 182 N C -2.634 172.866 175.510 -0.017 0.000 1.023 182 N CA -1.847 51.193 53.050 -0.018 0.000 0.902 182 N CB 1.912 40.394 38.487 -0.009 0.000 1.267 182 N HN 0.163 nan 8.380 nan 0.000 0.503 183 P HA 0.011 nan 4.420 nan 0.000 0.253 183 P C 0.275 177.583 177.300 0.012 0.000 1.281 183 P CA 0.607 63.705 63.100 -0.003 0.000 0.792 183 P CB 0.481 32.180 31.700 -0.002 0.000 1.193 184 Q N -0.440 119.370 119.800 0.017 0.000 2.217 184 Q HA 0.360 4.700 4.340 -0.000 0.000 0.217 184 Q C 0.394 176.423 176.000 0.048 0.000 0.844 184 Q CA -0.237 55.583 55.803 0.028 0.000 0.957 184 Q CB 0.070 28.820 28.738 0.020 0.000 1.127 184 Q HN 0.090 nan 8.270 nan 0.000 0.503 185 A N 0.873 123.728 122.820 0.059 0.000 2.440 185 A HA 0.345 4.665 4.320 -0.000 0.000 0.251 185 A C -0.183 177.522 177.584 0.202 0.000 1.089 185 A CA -0.075 52.030 52.037 0.113 0.000 0.779 185 A CB 0.297 19.343 19.000 0.077 0.000 1.022 185 A HN 0.125 nan 8.150 nan 0.000 0.492 186 E N 1.031 121.348 120.200 0.195 0.000 2.221 186 E HA 0.370 4.720 4.350 -0.000 0.000 0.268 186 E C -0.893 175.705 176.600 -0.003 0.000 0.933 186 E CA -0.968 55.504 56.400 0.119 0.000 0.809 186 E CB 1.996 31.715 29.700 0.031 0.000 1.190 186 E HN 0.557 nan 8.360 nan 0.000 0.406 187 L N 2.258 123.308 121.223 -0.287 0.000 2.416 187 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 187 L C -0.335 176.352 176.870 -0.306 0.000 1.161 187 L CA 0.250 54.712 54.840 -0.630 0.000 0.845 187 L CB 0.192 41.905 42.059 -0.576 0.000 1.119 187 L HN 0.433 nan 8.230 nan 0.000 0.464 188 I N 5.779 126.177 120.570 -0.286 0.000 2.325 188 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 188 I C 1.120 177.098 176.117 -0.231 0.000 1.019 188 I CA -0.165 61.010 61.300 -0.207 0.000 1.302 188 I CB 1.049 38.934 38.000 -0.191 0.000 1.401 188 I HN 0.769 nan 8.210 nan 0.000 0.485 189 K N 4.033 124.324 120.400 -0.182 0.000 2.076 189 K HA 0.014 4.334 4.320 -0.000 0.000 0.204 189 K C -0.073 176.394 176.600 -0.222 0.000 1.051 189 K CA 1.027 57.214 56.287 -0.168 0.000 0.949 189 K CB 0.408 32.846 32.500 -0.102 0.000 0.726 189 K HN 0.591 nan 8.250 nan 0.000 0.443 190 D N -0.332 119.919 120.400 -0.248 0.000 2.732 190 D HA 0.289 4.929 4.640 -0.000 0.000 0.229 190 D C -1.447 174.552 176.300 -0.502 0.000 1.152 190 D CA -0.503 53.267 54.000 -0.384 0.000 0.854 190 D CB 2.690 43.339 40.800 -0.252 0.000 1.590 190 D HN -0.203 nan 8.370 nan 0.000 0.468 191 V N 1.852 121.314 119.914 -0.753 0.000 2.668 191 V HA 0.256 4.375 4.120 -0.000 0.000 0.304 191 V C -1.427 174.316 176.094 -0.585 0.000 1.071 191 V CA -0.719 61.228 62.300 -0.589 0.000 0.894 191 V CB 1.671 33.024 31.823 -0.783 0.000 1.008 191 V HN 0.456 nan 8.190 nan 0.000 0.425 192 Y N 2.636 122.926 120.300 -0.017 0.000 2.854 192 Y HA 0.647 5.197 4.550 -0.000 0.000 0.330 192 Y C 0.886 176.813 175.900 0.046 0.000 1.037 192 Y CA -0.121 57.997 58.100 0.030 0.000 1.263 192 Y CB 1.561 40.018 38.460 -0.005 0.000 1.120 192 Y HN 0.942 nan 8.280 nan 0.000 0.532 193 G N 1.871 110.767 108.800 0.160 0.000 3.295 193 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 193 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 193 G C 0.258 175.238 174.900 0.133 0.000 0.958 193 G CA -0.827 44.355 45.100 0.137 0.000 0.787 193 G HN 0.528 nan 8.290 nan 0.000 0.523 194 I N 1.609 122.263 120.570 0.141 0.000 2.479 194 I HA -0.198 3.972 4.170 -0.000 0.000 0.258 194 I C 2.688 178.867 176.117 0.102 0.000 1.165 194 I CA 2.246 63.636 61.300 0.150 0.000 1.422 194 I CB -0.206 37.850 38.000 0.093 0.000 1.087 194 I HN 0.801 nan 8.210 nan 0.000 0.441 195 D N -0.123 120.324 120.400 0.078 0.000 2.182 195 D HA -0.289 4.351 4.640 -0.000 0.000 0.201 195 D C 1.655 177.991 176.300 0.061 0.000 0.986 195 D CA 1.563 55.599 54.000 0.060 0.000 0.847 195 D CB -0.541 40.289 40.800 0.050 0.000 0.942 195 D HN 0.402 nan 8.370 nan 0.000 0.467 196 D N 1.009 121.453 120.400 0.072 0.000 2.178 196 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 196 D C 2.077 178.402 176.300 0.043 0.000 0.980 196 D CA 1.713 55.752 54.000 0.065 0.000 0.842 196 D CB -0.142 40.715 40.800 0.095 0.000 0.948 196 D HN 0.285 nan 8.370 nan 0.000 0.472 197 A N -0.267 122.586 122.820 0.055 0.000 2.167 197 A HA 0.065 4.385 4.320 -0.000 0.000 0.214 197 A C 1.786 179.404 177.584 0.056 0.000 1.151 197 A CA 0.274 52.342 52.037 0.053 0.000 0.735 197 A CB -0.426 18.655 19.000 0.136 0.000 0.802 197 A HN 0.343 nan 8.150 nan 0.000 0.467 198 L N -0.863 120.392 121.223 0.053 0.000 2.660 198 L HA 0.142 4.482 4.340 -0.000 0.000 0.238 198 L C 1.436 178.327 176.870 0.035 0.000 1.161 198 L CA 0.053 54.920 54.840 0.045 0.000 0.937 198 L CB -0.261 41.822 42.059 0.041 0.000 1.122 198 L HN 0.176 nan 8.230 nan 0.000 0.435 199 R N 1.266 121.785 120.500 0.032 0.000 2.935 199 R HA 0.413 4.753 4.340 -0.000 0.000 0.354 199 R C -0.033 176.284 176.300 0.028 0.000 1.206 199 R CA 0.076 56.192 56.100 0.027 0.000 1.082 199 R CB 0.835 31.148 30.300 0.022 0.000 1.431 199 R HN 0.168 nan 8.270 nan 0.000 0.582 200 A N 0.937 123.778 122.820 0.036 0.000 3.367 200 A HA 0.323 4.643 4.320 -0.000 0.000 0.208 200 A C -0.332 177.285 177.584 0.055 0.000 1.043 200 A CA -0.520 51.543 52.037 0.043 0.000 1.079 200 A CB -0.051 18.970 19.000 0.035 0.000 1.314 200 A HN 0.287 nan 8.150 nan 0.000 0.668 201 I N -4.721 115.877 120.570 0.047 0.000 3.339 201 I HA 0.816 4.986 4.170 -0.000 0.000 0.318 201 I C 0.650 176.788 176.117 0.035 0.000 1.300 201 I CA -0.955 60.374 61.300 0.047 0.000 0.906 201 I CB 0.881 38.911 38.000 0.050 0.000 1.317 201 I HN 0.910 nan 8.210 nan 0.000 0.492 213 G N 0.814 109.624 108.800 0.017 0.000 2.189 213 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 213 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 213 G C 1.235 176.144 174.900 0.015 0.000 0.975 213 G CA 1.497 46.607 45.100 0.016 0.000 0.644 213 G HN 0.924 nan 8.290 nan 0.000 0.537 214 M N 0.341 119.954 119.600 0.021 0.000 2.435 214 M HA 0.362 4.842 4.480 -0.000 0.000 0.265 214 M C 2.426 178.727 176.300 0.002 0.000 1.104 214 M CA 1.887 57.201 55.300 0.023 0.000 1.140 214 M CB -0.191 32.439 32.600 0.050 0.000 1.372 214 M HN 0.197 nan 8.290 nan 0.000 0.456 215 S N -0.351 115.350 115.700 0.002 0.000 2.365 215 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 215 S C 1.893 176.474 174.600 -0.031 0.000 1.039 215 S CA 2.255 60.450 58.200 -0.008 0.000 1.033 215 S CB -0.462 62.737 63.200 -0.001 0.000 0.887 215 S HN 0.727 nan 8.310 nan 0.000 0.447 216 T N -0.455 114.081 114.554 -0.031 0.000 2.915 216 T HA 0.033 4.383 4.350 -0.000 0.000 0.269 216 T C 1.592 176.246 174.700 -0.078 0.000 1.071 216 T CA 0.983 63.056 62.100 -0.046 0.000 1.132 216 T CB -0.286 68.564 68.868 -0.030 0.000 0.878 216 T HN 0.404 nan 8.240 nan 0.000 0.479 217 K N 0.921 121.273 120.400 -0.080 0.000 2.057 217 K HA 0.172 4.492 4.320 -0.000 0.000 0.206 217 K C 2.288 178.753 176.600 -0.225 0.000 1.050 217 K CA 0.969 57.176 56.287 -0.132 0.000 0.935 217 K CB -0.385 32.059 32.500 -0.093 0.000 0.715 217 K HN 0.292 nan 8.250 nan 0.000 0.439 218 L N 1.120 122.239 121.223 -0.174 0.000 2.046 218 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 218 L C 2.482 179.235 176.870 -0.196 0.000 1.077 218 L CA 1.459 56.176 54.840 -0.204 0.000 0.747 218 L CB -0.510 41.510 42.059 -0.066 0.000 0.896 218 L HN 0.289 nan 8.230 nan 0.000 0.432 219 Q N -0.238 119.478 119.800 -0.139 0.000 2.084 219 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 219 Q C 2.443 178.332 176.000 -0.185 0.000 0.978 219 Q CA 1.776 57.499 55.803 -0.132 0.000 0.844 219 Q CB -0.293 28.389 28.738 -0.093 0.000 0.898 219 Q HN 0.555 nan 8.270 nan 0.000 0.426 220 A N 0.997 123.701 122.820 -0.194 0.000 1.902 220 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 220 A C 2.282 179.705 177.584 -0.268 0.000 1.181 220 A CA 1.668 53.577 52.037 -0.212 0.000 0.623 220 A CB -0.864 18.029 19.000 -0.177 0.000 0.818 220 A HN 0.409 nan 8.150 nan 0.000 0.443 221 A N -0.496 122.113 122.820 -0.352 0.000 1.969 221 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 221 A C 1.823 179.233 177.584 -0.290 0.000 1.169 221 A CA 2.023 53.791 52.037 -0.448 0.000 0.635 221 A CB -0.534 17.871 19.000 -0.992 0.000 0.810 221 A HN 0.527 nan 8.150 nan 0.000 0.445 222 D N -0.458 119.798 120.400 -0.239 0.000 2.084 222 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 222 D C 1.925 178.094 176.300 -0.218 0.000 0.985 222 D CA 1.506 55.412 54.000 -0.157 0.000 0.826 222 D CB -0.160 40.572 40.800 -0.113 0.000 0.978 222 D HN 0.105 nan 8.370 nan 0.000 0.456 223 V N 0.991 120.694 119.914 -0.352 0.000 2.231 223 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 223 V C 2.592 178.369 176.094 -0.527 0.000 1.054 223 V CA 2.175 64.057 62.300 -0.698 0.000 1.015 223 V CB -1.067 30.278 31.823 -0.798 0.000 0.638 223 V HN 0.341 nan 8.190 nan 0.000 0.444 224 A N -1.289 121.331 122.820 -0.334 0.000 1.908 224 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 224 A C 2.327 179.840 177.584 -0.120 0.000 1.181 224 A CA 2.327 54.243 52.037 -0.202 0.000 0.627 224 A CB -1.162 17.745 19.000 -0.156 0.000 0.818 224 A HN 0.622 nan 8.150 nan 0.000 0.445 225 C N -1.092 118.146 119.300 -0.103 0.000 2.440 225 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 225 C C 2.833 177.828 174.990 0.008 0.000 1.295 225 C CA 1.017 60.024 59.018 -0.019 0.000 1.738 225 C CB -1.315 26.434 27.740 0.015 0.000 1.987 225 C HN 0.596 nan 8.230 nan 0.000 0.492 226 R N 0.965 121.455 120.500 -0.016 0.000 2.115 226 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 226 R C 1.916 178.273 176.300 0.095 0.000 1.111 226 R CA 1.428 57.564 56.100 0.059 0.000 0.976 226 R CB -0.302 30.071 30.300 0.122 0.000 0.870 226 R HN 0.500 nan 8.270 nan 0.000 0.445 227 A N 0.117 122.965 122.820 0.047 0.000 2.302 227 A HA 0.282 4.602 4.320 -0.000 0.000 0.219 227 A C 1.148 178.769 177.584 0.061 0.000 1.243 227 A CA 0.555 52.645 52.037 0.088 0.000 0.856 227 A CB -0.069 18.966 19.000 0.059 0.000 0.893 227 A HN 0.424 nan 8.150 nan 0.000 0.491 228 G N -0.726 108.104 108.800 0.051 0.000 2.136 228 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 228 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 228 G C -0.046 174.878 174.900 0.040 0.000 0.989 228 G CA 0.287 45.420 45.100 0.054 0.000 0.682 228 G HN 0.550 nan 8.290 nan 0.000 0.522 229 I N 1.261 121.842 120.570 0.018 0.000 2.390 229 I HA 0.263 4.432 4.170 -0.000 0.000 0.283 229 I C -0.398 175.713 176.117 -0.010 0.000 1.016 229 I CA -1.038 60.261 61.300 -0.001 0.000 1.151 229 I CB 1.198 39.186 38.000 -0.021 0.000 1.293 229 I HN -0.131 nan 8.210 nan 0.000 0.458 230 D N 3.903 124.296 120.400 -0.012 0.000 2.525 230 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 230 D C 0.235 176.513 176.300 -0.036 0.000 1.137 230 D CA 0.958 54.934 54.000 -0.039 0.000 0.868 230 D CB 0.853 41.587 40.800 -0.109 0.000 1.180 230 D HN 0.495 nan 8.370 nan 0.000 0.465 231 T N 1.243 115.794 114.554 -0.005 0.000 2.912 231 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 231 T C -1.112 173.638 174.700 0.084 0.000 1.052 231 T CA -0.726 61.366 62.100 -0.013 0.000 0.996 231 T CB 0.576 69.386 68.868 -0.097 0.000 1.070 231 T HN 0.153 nan 8.240 nan 0.000 0.465 232 I N 4.139 124.737 120.570 0.046 0.000 2.545 232 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 232 I C -0.587 175.575 176.117 0.075 0.000 1.040 232 I CA -0.633 60.717 61.300 0.084 0.000 1.068 232 I CB 2.128 40.136 38.000 0.013 0.000 1.251 232 I HN 0.627 nan 8.210 nan 0.000 0.424 233 I N 5.342 125.993 120.570 0.136 0.000 2.362 233 I HA 0.843 5.013 4.170 -0.000 0.000 0.289 233 I C -0.088 176.063 176.117 0.057 0.000 0.994 233 I CA -0.354 61.003 61.300 0.095 0.000 1.158 233 I CB 1.466 39.559 38.000 0.155 0.000 1.315 233 I HN 0.694 nan 8.210 nan 0.000 0.451 234 A N 4.436 127.279 122.820 0.037 0.000 2.609 234 A HA 0.864 5.184 4.320 -0.000 0.000 0.291 234 A C -0.980 176.621 177.584 0.028 0.000 1.096 234 A CA -0.720 51.330 52.037 0.022 0.000 0.684 234 A CB 1.335 20.339 19.000 0.007 0.000 1.282 234 A HN 0.755 nan 8.150 nan 0.000 0.412 235 A N 0.125 122.960 122.820 0.024 0.000 2.454 235 A HA 0.494 4.814 4.320 -0.000 0.000 0.260 235 A C 1.395 178.987 177.584 0.014 0.000 1.106 235 A CA 0.352 52.405 52.037 0.026 0.000 0.780 235 A CB -0.233 18.782 19.000 0.024 0.000 1.044 235 A HN 2.075 nan 8.150 nan 0.000 0.498 236 G N 1.351 110.162 108.800 0.019 0.000 2.448 236 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.219 236 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.219 236 G C 1.612 176.501 174.900 -0.018 0.000 1.127 236 G CA 1.380 46.489 45.100 0.015 0.000 0.766 236 G HN 1.209 nan 8.290 nan 0.000 0.552 237 S N -0.712 114.965 115.700 -0.040 0.000 2.558 237 S HA 0.152 4.622 4.470 -0.000 0.000 0.217 237 S C 1.045 175.608 174.600 -0.062 0.000 0.975 237 S CA 0.031 58.177 58.200 -0.091 0.000 0.912 237 S CB -0.004 63.125 63.200 -0.118 0.000 0.776 237 S HN 0.303 nan 8.310 nan 0.000 0.526 238 K N 3.066 123.447 120.400 -0.031 0.000 2.436 238 K HA 0.186 4.506 4.320 -0.000 0.000 0.282 238 K C -2.733 173.852 176.600 -0.025 0.000 1.044 238 K CA -1.849 54.425 56.287 -0.023 0.000 1.028 238 K CB 0.212 32.705 32.500 -0.012 0.000 0.919 238 K HN 0.120 nan 8.250 nan 0.000 0.474 239 P HA 0.006 nan 4.420 nan 0.000 0.263 239 P C 0.150 177.443 177.300 -0.013 0.000 1.195 239 P CA 0.612 63.699 63.100 -0.021 0.000 0.762 239 P CB 0.751 32.441 31.700 -0.018 0.000 0.799 240 G N 2.039 110.833 108.800 -0.010 0.000 2.143 240 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 240 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 240 G C 0.933 175.829 174.900 -0.005 0.000 0.991 240 G CA 0.128 45.225 45.100 -0.004 0.000 0.689 240 G HN 0.504 nan 8.290 nan 0.000 0.522 241 V N 0.640 120.550 119.914 -0.008 0.000 2.287 241 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 241 V C 2.669 178.759 176.094 -0.007 0.000 1.053 241 V CA 2.696 64.991 62.300 -0.008 0.000 1.027 241 V CB -0.307 31.512 31.823 -0.006 0.000 0.646 241 V HN 0.581 nan 8.190 nan 0.000 0.447 242 I N 0.334 120.903 120.570 -0.002 0.000 2.252 242 I HA -0.107 4.063 4.170 -0.000 0.000 0.245 242 I C 2.571 178.683 176.117 -0.008 0.000 1.102 242 I CA 1.514 62.814 61.300 -0.001 0.000 1.385 242 I CB -1.098 36.910 38.000 0.014 0.000 1.064 242 I HN 0.440 nan 8.210 nan 0.000 0.414 243 G N 0.415 109.215 108.800 0.000 0.000 2.402 243 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 243 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 243 G C 1.324 176.218 174.900 -0.009 0.000 1.162 243 G CA 0.614 45.716 45.100 0.004 0.000 0.777 243 G HN 0.267 nan 8.290 nan 0.000 0.539 244 D N 0.320 120.714 120.400 -0.010 0.000 2.123 244 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 244 D C 2.768 179.051 176.300 -0.029 0.000 0.992 244 D CA 0.880 54.871 54.000 -0.016 0.000 0.833 244 D CB -0.169 40.622 40.800 -0.015 0.000 0.954 244 D HN 0.185 nan 8.370 nan 0.000 0.455 245 V N 1.241 121.135 119.914 -0.034 0.000 2.295 245 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 245 V C 2.456 178.512 176.094 -0.063 0.000 1.049 245 V CA 1.504 63.776 62.300 -0.046 0.000 1.024 245 V CB -0.435 31.363 31.823 -0.040 0.000 0.648 245 V HN 0.140 nan 8.190 nan 0.000 0.447 246 M N 0.469 120.024 119.600 -0.076 0.000 2.089 246 M HA -0.219 4.261 4.480 -0.000 0.000 0.257 246 M C 1.848 178.090 176.300 -0.096 0.000 1.071 246 M CA 1.918 57.143 55.300 -0.125 0.000 1.096 246 M CB -0.595 31.904 32.600 -0.168 0.000 1.330 246 M HN 0.243 nan 8.290 nan 0.000 0.403 247 E N -0.544 119.624 120.200 -0.054 0.000 2.482 247 E HA 0.135 4.485 4.350 -0.000 0.000 0.196 247 E C 1.402 177.986 176.600 -0.026 0.000 1.047 247 E CA 0.862 57.245 56.400 -0.028 0.000 0.869 247 E CB -0.424 29.272 29.700 -0.007 0.000 0.836 247 E HN 0.765 nan 8.360 nan 0.000 0.520 248 G N 1.612 110.388 108.800 -0.040 0.000 2.143 248 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.249 248 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.249 248 G C 0.358 175.238 174.900 -0.033 0.000 0.981 248 G CA 0.192 45.267 45.100 -0.042 0.000 0.665 248 G HN 0.279 nan 8.290 nan 0.000 0.528 249 I N 1.591 122.145 120.570 -0.028 0.000 2.529 249 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 249 I C 1.288 177.387 176.117 -0.031 0.000 1.082 249 I CA 0.080 61.367 61.300 -0.022 0.000 1.406 249 I CB 1.407 39.397 38.000 -0.015 0.000 1.405 249 I HN 0.174 nan 8.210 nan 0.000 0.548 250 S N 4.812 120.493 115.700 -0.031 0.000 2.498 250 S HA 0.123 4.593 4.470 -0.000 0.000 0.281 250 S C 0.516 175.092 174.600 -0.040 0.000 1.265 250 S CA -0.267 57.908 58.200 -0.042 0.000 1.071 250 S CB 0.590 63.766 63.200 -0.040 0.000 0.894 250 S HN 0.517 nan 8.310 nan 0.000 0.491 251 V N 4.179 124.066 119.914 -0.045 0.000 3.350 251 V HA 0.422 4.542 4.120 -0.000 0.000 0.246 251 V C 1.198 177.267 176.094 -0.042 0.000 1.363 251 V CA 1.178 63.456 62.300 -0.036 0.000 1.162 251 V CB 0.467 32.273 31.823 -0.028 0.000 0.947 251 V HN 0.912 nan 8.190 nan 0.000 0.454 252 G N -0.765 108.003 108.800 -0.054 0.000 3.481 252 G HA2 0.327 4.287 3.960 -0.000 0.000 0.180 252 G HA3 0.327 4.287 3.960 -0.000 0.000 0.180 252 G C -0.553 174.286 174.900 -0.103 0.000 1.345 252 G CA 0.504 45.565 45.100 -0.065 0.000 1.104 252 G HN 0.122 nan 8.290 nan 0.000 0.749 253 T N 1.216 115.721 114.554 -0.082 0.000 2.809 253 T HA 0.545 4.895 4.350 -0.000 0.000 0.284 253 T C -1.392 173.230 174.700 -0.131 0.000 0.992 253 T CA -0.150 61.854 62.100 -0.161 0.000 0.957 253 T CB 1.758 70.526 68.868 -0.166 0.000 0.942 253 T HN 0.408 nan 8.240 nan 0.000 0.439 254 L N 4.581 125.656 121.223 -0.246 0.000 2.280 254 L HA 0.609 4.949 4.340 -0.000 0.000 0.287 254 L C -1.364 175.303 176.870 -0.339 0.000 1.023 254 L CA -0.622 54.104 54.840 -0.189 0.000 0.819 254 L CB 0.005 41.945 42.059 -0.198 0.000 1.212 254 L HN 0.540 nan 8.230 nan 0.000 0.420 255 F N 4.855 124.698 119.950 -0.178 0.000 2.375 255 F HA 0.302 4.829 4.527 -0.000 0.000 0.362 255 F C 0.784 176.498 175.800 -0.144 0.000 1.129 255 F CA -0.257 57.645 58.000 -0.163 0.000 1.154 255 F CB 0.191 39.125 39.000 -0.109 0.000 1.205 255 F HN 0.462 nan 8.300 nan 0.000 0.513 256 H N 2.337 121.321 119.070 -0.143 0.000 2.652 256 H HA 0.496 5.051 4.556 -0.000 0.000 0.349 256 H C -0.216 175.135 175.328 0.038 0.000 1.099 256 H CA -0.302 55.709 56.048 -0.062 0.000 1.417 256 H CB 1.393 31.110 29.762 -0.074 0.000 1.457 256 H HN 0.724 nan 8.280 nan 0.000 0.568 257 A N 3.710 126.707 122.820 0.295 0.000 2.286 257 A HA 0.180 4.500 4.320 -0.000 0.000 0.286 257 A C 0.277 177.963 177.584 0.171 0.000 1.097 257 A CA -0.591 51.553 52.037 0.178 0.000 0.821 257 A CB 0.386 19.458 19.000 0.120 0.000 1.076 257 A HN 0.844 nan 8.150 nan 0.000 0.490 258 Q N 0.595 120.462 119.800 0.113 0.000 2.286 258 Q HA 0.274 4.614 4.340 -0.000 0.000 0.290 258 Q C 1.173 177.219 176.000 0.077 0.000 1.049 258 Q CA 0.316 56.173 55.803 0.089 0.000 0.923 258 Q CB 0.704 29.485 28.738 0.073 0.000 1.183 258 Q HN 0.845 nan 8.270 nan 0.000 0.383 259 A N 3.544 126.399 122.820 0.058 0.000 1.851 259 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 259 A C 1.268 178.876 177.584 0.041 0.000 1.195 259 A CA 1.979 54.040 52.037 0.040 0.000 0.622 259 A CB -0.402 18.608 19.000 0.017 0.000 0.831 259 A HN 0.724 nan 8.150 nan 0.000 0.444 260 T N 1.240 115.817 114.554 0.037 0.000 3.042 260 T HA 0.507 4.857 4.350 -0.000 0.000 0.356 260 T C -2.622 172.105 174.700 0.044 0.000 1.233 260 T CA -2.273 59.849 62.100 0.036 0.000 1.038 260 T CB 0.872 69.756 68.868 0.027 0.000 1.089 260 T HN 0.196 nan 8.240 nan 0.000 0.531 261 P HA 0.189 nan 4.420 nan 0.000 0.272 261 P C 0.310 177.646 177.300 0.059 0.000 1.240 261 P CA -0.752 62.385 63.100 0.062 0.000 0.791 261 P CB 0.752 32.492 31.700 0.068 0.000 0.978 262 L N 0.716 121.983 121.223 0.074 0.000 2.490 262 L HA 0.027 4.367 4.340 -0.000 0.000 0.274 262 L C 0.712 177.612 176.870 0.050 0.000 1.201 262 L CA -0.030 54.843 54.840 0.056 0.000 0.869 262 L CB -0.160 41.946 42.059 0.077 0.000 1.123 262 L HN 0.351 nan 8.230 nan 0.000 0.484 263 E N 3.076 123.292 120.200 0.026 0.000 2.568 263 E HA -0.201 4.149 4.350 -0.000 0.000 0.262 263 E C 0.726 177.354 176.600 0.047 0.000 0.961 263 E CA 0.574 56.995 56.400 0.034 0.000 0.945 263 E CB 0.522 30.236 29.700 0.024 0.000 0.924 263 E HN 0.705 nan 8.360 nan 0.000 0.467 264 N N 2.978 121.718 118.700 0.067 0.000 2.104 264 N HA -0.239 4.500 4.740 -0.000 0.000 0.190 264 N C 1.762 177.333 175.510 0.101 0.000 1.024 264 N CA 1.352 54.458 53.050 0.093 0.000 0.853 264 N CB 0.119 38.663 38.487 0.094 0.000 1.008 264 N HN 0.392 nan 8.380 nan 0.000 0.424 265 R N 0.839 121.388 120.500 0.082 0.000 2.178 265 R HA -0.203 4.137 4.340 -0.000 0.000 0.257 265 R C 0.419 176.802 176.300 0.139 0.000 1.163 265 R CA 2.019 58.175 56.100 0.094 0.000 0.981 265 R CB -0.204 30.133 30.300 0.063 0.000 0.878 265 R HN 0.554 nan 8.270 nan 0.000 0.454 266 K N -1.710 118.722 120.400 0.053 0.000 2.619 266 K HA 0.191 4.510 4.320 -0.000 0.000 0.201 266 K C 1.009 177.430 176.600 -0.298 0.000 1.090 266 K CA -0.377 55.861 56.287 -0.082 0.000 1.063 266 K CB 0.466 32.880 32.500 -0.143 0.000 0.810 266 K HN -0.045 nan 8.250 nan 0.000 0.506 267 R N 0.962 121.387 120.500 -0.125 0.000 2.115 267 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 267 R C 1.753 177.922 176.300 -0.219 0.000 1.111 267 R CA 1.816 57.866 56.100 -0.082 0.000 0.976 267 R CB -0.222 30.168 30.300 0.149 0.000 0.870 267 R HN 0.544 nan 8.270 nan 0.000 0.445 268 W N 0.978 121.911 121.300 -0.613 0.000 2.359 268 W HA -0.167 4.493 4.660 -0.000 0.000 0.275 268 W C 0.989 177.274 176.519 -0.390 0.000 1.217 268 W CA 0.775 57.523 57.345 -0.994 0.000 1.196 268 W CB -0.671 27.861 29.460 -1.546 0.000 1.129 268 W HN 0.051 nan 8.180 nan 0.000 0.566 269 I N 0.199 120.036 120.570 -1.222 0.000 2.614 269 I HA -0.235 3.935 4.170 -0.000 0.000 0.258 269 I C 2.365 178.161 176.117 -0.535 0.000 1.189 269 I CA 1.199 61.809 61.300 -1.151 0.000 1.462 269 I CB -0.718 36.589 38.000 -1.155 0.000 1.092 269 I HN -0.216 nan 8.210 nan 0.000 0.442 270 F N 0.754 120.508 119.950 -0.327 0.000 2.216 270 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 270 F C 2.479 178.225 175.800 -0.090 0.000 1.085 270 F CA 1.127 59.014 58.000 -0.188 0.000 1.326 270 F CB -0.450 38.474 39.000 -0.127 0.000 1.027 270 F HN 0.093 nan 8.300 nan 0.000 0.497 271 G N -0.540 108.347 108.800 0.146 0.000 2.453 271 G HA2 0.174 4.133 3.960 -0.000 0.000 0.215 271 G HA3 0.174 4.133 3.960 -0.000 0.000 0.215 271 G C 0.709 175.702 174.900 0.155 0.000 1.147 271 G CA 0.371 45.584 45.100 0.188 0.000 0.802 271 G HN 0.359 nan 8.290 nan 0.000 0.535 272 A N 1.234 124.120 122.820 0.110 0.000 2.445 272 A HA 0.540 4.859 4.320 -0.000 0.000 0.242 272 A C -2.230 175.410 177.584 0.092 0.000 1.075 272 A CA -0.788 51.323 52.037 0.123 0.000 0.777 272 A CB 0.302 19.349 19.000 0.078 0.000 1.013 272 A HN 0.201 nan 8.150 nan 0.000 0.493 273 P HA 0.394 nan 4.420 nan 0.000 0.297 273 P C -2.794 174.496 177.300 -0.016 0.000 1.319 273 P CA -1.863 61.265 63.100 0.047 0.000 0.810 273 P CB 0.606 32.336 31.700 0.049 0.000 0.947 274 P HA 0.018 nan 4.420 nan 0.000 0.264 274 P C 0.684 177.902 177.300 -0.136 0.000 1.183 274 P CA 0.288 63.263 63.100 -0.208 0.000 0.763 274 P CB 0.329 31.820 31.700 -0.348 0.000 0.807 275 A N 2.580 125.303 122.820 -0.163 0.000 2.178 275 A HA 0.480 4.800 4.320 -0.000 0.000 0.211 275 A C 1.023 178.570 177.584 -0.061 0.000 1.157 275 A CA 1.341 53.330 52.037 -0.079 0.000 0.780 275 A CB -0.413 18.567 19.000 -0.034 0.000 0.828 275 A HN 0.671 nan 8.150 nan 0.000 0.476 276 G N -0.847 107.826 108.800 -0.212 0.000 2.348 276 G HA2 0.490 4.450 3.960 -0.000 0.000 0.296 276 G HA3 0.490 4.450 3.960 -0.000 0.000 0.296 276 G C -1.739 173.039 174.900 -0.205 0.000 1.258 276 G CA -0.112 44.932 45.100 -0.092 0.000 0.868 276 G HN 0.390 nan 8.290 nan 0.000 0.488 277 E N -0.934 119.234 120.200 -0.052 0.000 2.413 277 E HA 0.635 4.985 4.350 -0.000 0.000 0.277 277 E C -1.579 175.038 176.600 0.028 0.000 0.958 277 E CA -0.994 55.362 56.400 -0.074 0.000 0.779 277 E CB 2.583 32.251 29.700 -0.054 0.000 1.278 277 E HN 0.380 nan 8.360 nan 0.000 0.456 278 I N 1.684 122.249 120.570 -0.008 0.000 2.447 278 I HA 0.254 4.423 4.170 -0.000 0.000 0.287 278 I C -0.214 175.909 176.117 0.010 0.000 1.023 278 I CA -0.562 60.758 61.300 0.033 0.000 1.083 278 I CB 1.533 39.551 38.000 0.030 0.000 1.245 278 I HN 0.517 nan 8.210 nan 0.000 0.434 279 T N 5.250 119.814 114.554 0.017 0.000 2.909 279 T HA 0.604 4.954 4.350 -0.000 0.000 0.289 279 T C -0.022 174.680 174.700 0.003 0.000 1.005 279 T CA -0.311 61.793 62.100 0.006 0.000 1.084 279 T CB 2.167 71.039 68.868 0.007 0.000 0.975 279 T HN 0.314 nan 8.240 nan 0.000 0.509 280 V N 2.196 122.109 119.914 -0.002 0.000 2.925 280 V HA 0.271 4.391 4.120 -0.000 0.000 0.311 280 V C -0.384 175.704 176.094 -0.009 0.000 1.104 280 V CA -1.023 61.273 62.300 -0.006 0.000 0.954 280 V CB 2.463 34.284 31.823 -0.004 0.000 1.022 280 V HN 0.872 nan 8.190 nan 0.000 0.427 281 D N 1.794 122.186 120.400 -0.013 0.000 2.438 281 D HA -0.060 4.580 4.640 -0.000 0.000 0.230 281 D C 1.164 177.458 176.300 -0.010 0.000 1.248 281 D CA 0.531 54.522 54.000 -0.014 0.000 0.883 281 D CB 0.590 41.380 40.800 -0.017 0.000 1.233 281 D HN 0.671 nan 8.370 nan 0.000 0.500 282 E N 0.875 121.069 120.200 -0.009 0.000 2.047 282 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 282 E C 1.997 178.594 176.600 -0.006 0.000 0.987 282 E CA 1.324 57.720 56.400 -0.007 0.000 0.799 282 E CB -0.452 29.244 29.700 -0.006 0.000 0.752 282 E HN 0.603 nan 8.360 nan 0.000 0.449 283 G N 0.795 109.591 108.800 -0.007 0.000 2.440 283 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 283 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 283 G C 1.684 176.580 174.900 -0.006 0.000 1.154 283 G CA 1.365 46.462 45.100 -0.005 0.000 0.767 283 G HN 0.421 nan 8.290 nan 0.000 0.552 284 A N -0.090 122.726 122.820 -0.007 0.000 2.016 284 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 284 A C 2.481 180.060 177.584 -0.009 0.000 1.162 284 A CA 2.107 54.139 52.037 -0.008 0.000 0.662 284 A CB -0.529 18.466 19.000 -0.008 0.000 0.812 284 A HN 0.275 nan 8.150 nan 0.000 0.450 285 T N 0.358 114.907 114.554 -0.007 0.000 2.777 285 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 285 T C 2.281 176.977 174.700 -0.007 0.000 1.040 285 T CA 1.429 63.525 62.100 -0.007 0.000 1.141 285 T CB -0.415 68.450 68.868 -0.005 0.000 0.868 285 T HN 0.569 nan 8.240 nan 0.000 0.444 286 A N 1.788 124.604 122.820 -0.006 0.000 1.865 286 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 286 A C 2.686 180.265 177.584 -0.008 0.000 1.191 286 A CA 2.114 54.147 52.037 -0.006 0.000 0.623 286 A CB -1.341 17.656 19.000 -0.005 0.000 0.826 286 A HN 0.508 nan 8.150 nan 0.000 0.444 287 A N -0.199 122.615 122.820 -0.010 0.000 1.892 287 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 287 A C 2.169 179.742 177.584 -0.019 0.000 1.188 287 A CA 1.787 53.816 52.037 -0.014 0.000 0.631 287 A CB -0.708 18.284 19.000 -0.014 0.000 0.822 287 A HN 0.532 nan 8.150 nan 0.000 0.447 288 I N -0.588 119.971 120.570 -0.019 0.000 2.142 288 I HA -0.256 3.913 4.170 -0.000 0.000 0.240 288 I C 2.449 178.554 176.117 -0.020 0.000 1.078 288 I CA 1.314 62.600 61.300 -0.023 0.000 1.343 288 I CB -0.296 37.691 38.000 -0.021 0.000 1.046 288 I HN 0.302 nan 8.210 nan 0.000 0.405 289 L N -0.213 121.002 121.223 -0.014 0.000 2.068 289 L HA -0.110 4.230 4.340 -0.000 0.000 0.204 289 L C 2.443 179.308 176.870 -0.008 0.000 1.076 289 L CA 1.298 56.133 54.840 -0.010 0.000 0.753 289 L CB -0.561 41.495 42.059 -0.006 0.000 0.910 289 L HN 0.191 nan 8.230 nan 0.000 0.439 290 E N 0.098 120.293 120.200 -0.007 0.000 2.072 290 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 290 E C 1.961 178.557 176.600 -0.007 0.000 0.982 290 E CA 0.911 57.307 56.400 -0.006 0.000 0.803 290 E CB 0.217 29.915 29.700 -0.005 0.000 0.755 290 E HN 0.359 nan 8.360 nan 0.000 0.453 291 R N -1.254 119.240 120.500 -0.011 0.000 2.437 291 R HA 0.194 4.534 4.340 -0.000 0.000 0.257 291 R C 0.808 177.098 176.300 -0.018 0.000 0.927 291 R CA 0.500 56.593 56.100 -0.012 0.000 1.078 291 R CB 1.333 31.625 30.300 -0.012 0.000 1.161 291 R HN 0.214 nan 8.270 nan 0.000 0.529 292 G N 1.646 110.433 108.800 -0.022 0.000 2.153 292 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 292 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 292 G C 0.148 175.021 174.900 -0.044 0.000 0.994 292 G CA 0.486 45.569 45.100 -0.029 0.000 0.698 292 G HN 0.312 nan 8.290 nan 0.000 0.521 293 S N -0.215 115.457 115.700 -0.046 0.000 2.606 293 S HA 0.567 5.037 4.470 -0.000 0.000 0.257 293 S C 0.999 175.544 174.600 -0.091 0.000 1.327 293 S CA 0.173 58.334 58.200 -0.066 0.000 0.984 293 S CB 1.057 64.229 63.200 -0.047 0.000 0.941 293 S HN 0.568 nan 8.310 nan 0.000 0.576 294 S N 0.637 116.256 115.700 -0.135 0.000 2.617 294 S HA 0.358 4.828 4.470 -0.000 0.000 0.269 294 S C -0.333 174.228 174.600 -0.065 0.000 1.292 294 S CA -0.671 57.440 58.200 -0.149 0.000 1.010 294 S CB 0.478 63.513 63.200 -0.276 0.000 0.944 294 S HN 0.489 nan 8.310 nan 0.000 0.536 295 L N 3.296 124.501 121.223 -0.031 0.000 2.260 295 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 295 L C -0.996 175.887 176.870 0.021 0.000 1.057 295 L CA 0.079 54.918 54.840 -0.002 0.000 0.811 295 L CB -0.199 41.864 42.059 0.008 0.000 1.184 295 L HN 0.525 nan 8.230 nan 0.000 0.429 296 L N 7.399 128.632 121.223 0.017 0.000 2.379 296 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 296 L C -1.167 175.711 176.870 0.013 0.000 1.084 296 L CA -1.563 53.294 54.840 0.029 0.000 0.802 296 L CB 0.858 42.937 42.059 0.033 0.000 1.175 296 L HN 0.513 nan 8.230 nan 0.000 0.448 297 P HA -0.111 nan 4.420 nan 0.000 0.226 297 P C 1.182 178.454 177.300 -0.046 0.000 1.153 297 P CA 0.870 63.952 63.100 -0.030 0.000 0.777 297 P CB 0.252 31.908 31.700 -0.073 0.000 0.794 298 K N 0.246 120.622 120.400 -0.039 0.000 2.071 298 K HA -0.171 4.149 4.320 -0.000 0.000 0.217 298 K C 1.911 178.466 176.600 -0.076 0.000 1.054 298 K CA 2.080 58.323 56.287 -0.074 0.000 0.937 298 K CB -0.870 31.619 32.500 -0.019 0.000 0.719 298 K HN 0.204 nan 8.250 nan 0.000 0.454 299 G N 0.047 108.822 108.800 -0.041 0.000 3.371 299 G HA2 0.189 4.149 3.960 -0.000 0.000 0.248 299 G HA3 0.189 4.149 3.960 -0.000 0.000 0.248 299 G C 0.181 175.063 174.900 -0.029 0.000 1.161 299 G CA -0.422 44.657 45.100 -0.035 0.000 0.796 299 G HN 0.094 nan 8.290 nan 0.000 0.539 300 I N 0.671 121.221 120.570 -0.032 0.000 2.441 300 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 300 I C 0.922 177.021 176.117 -0.029 0.000 1.049 300 I CA -0.349 60.940 61.300 -0.019 0.000 1.381 300 I CB 1.686 39.682 38.000 -0.006 0.000 1.409 300 I HN -0.101 nan 8.210 nan 0.000 0.523 301 K N 3.408 123.798 120.400 -0.017 0.000 2.399 301 K HA 0.215 4.535 4.320 -0.000 0.000 0.196 301 K C 0.013 176.607 176.600 -0.010 0.000 1.103 301 K CA 0.366 56.641 56.287 -0.021 0.000 0.986 301 K CB 0.645 33.135 32.500 -0.017 0.000 0.952 301 K HN 0.778 nan 8.250 nan 0.000 0.541 302 S N -0.999 114.704 115.700 0.006 0.000 2.578 302 S HA 0.523 4.993 4.470 -0.000 0.000 0.272 302 S C -1.003 173.623 174.600 0.044 0.000 1.145 302 S CA -0.937 57.273 58.200 0.017 0.000 0.835 302 S CB 1.856 65.065 63.200 0.014 0.000 1.104 302 S HN -0.209 nan 8.310 nan 0.000 0.458 303 V N 1.209 121.158 119.914 0.058 0.000 2.656 303 V HA 0.784 4.904 4.120 -0.000 0.000 0.307 303 V C -0.529 175.631 176.094 0.110 0.000 1.051 303 V CA -0.425 61.945 62.300 0.116 0.000 0.893 303 V CB 2.075 33.959 31.823 0.102 0.000 0.999 303 V HN 1.062 nan 8.190 nan 0.000 0.426 304 T N 2.803 117.462 114.554 0.175 0.000 2.841 304 T HA 0.787 5.137 4.350 -0.000 0.000 0.285 304 T C 0.096 174.920 174.700 0.206 0.000 0.991 304 T CA 0.278 62.459 62.100 0.134 0.000 0.966 304 T CB 1.349 70.268 68.868 0.084 0.000 0.962 304 T HN 1.638 nan 8.240 nan 0.000 0.438 305 G N 3.296 112.173 108.800 0.127 0.000 2.712 305 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.683 305 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.683 305 G C -1.231 173.711 174.900 0.071 0.000 1.320 305 G CA -1.148 44.033 45.100 0.136 0.000 0.847 305 G HN 0.674 nan 8.290 nan 0.000 0.553 306 N N 0.520 119.254 118.700 0.057 0.000 2.457 306 N HA 0.725 5.465 4.740 -0.000 0.000 0.250 306 N C -0.290 175.256 175.510 0.061 0.000 0.982 306 N CA 0.069 53.094 53.050 -0.042 0.000 0.941 306 N CB 0.712 39.190 38.487 -0.014 0.000 1.120 306 N HN 0.692 nan 8.380 nan 0.000 0.505 307 F N -1.463 118.503 119.950 0.026 0.000 2.643 307 F HA 0.720 5.247 4.527 -0.000 0.000 0.314 307 F C -0.176 175.643 175.800 0.032 0.000 1.096 307 F CA -1.097 56.918 58.000 0.024 0.000 0.953 307 F CB 0.862 39.872 39.000 0.018 0.000 1.345 307 F HN 0.009 nan 8.300 nan 0.000 0.468 308 S N 0.039 115.912 115.700 0.290 0.000 2.718 308 S HA 0.595 5.065 4.470 -0.000 0.000 0.300 308 S C -0.551 174.159 174.600 0.185 0.000 1.117 308 S CA -1.155 57.138 58.200 0.154 0.000 1.002 308 S CB 1.424 64.672 63.200 0.080 0.000 1.092 308 S HN 0.897 nan 8.310 nan 0.000 0.542 309 R N -0.260 120.277 120.500 0.063 0.000 2.734 309 R HA 0.443 4.783 4.340 -0.000 0.000 0.266 309 R C 1.011 177.293 176.300 -0.030 0.000 1.044 309 R CA 0.653 56.737 56.100 -0.026 0.000 1.128 309 R CB -0.509 29.634 30.300 -0.262 0.000 1.010 309 R HN 0.933 nan 8.270 nan 0.000 0.461 310 G N 0.536 109.316 108.800 -0.034 0.000 2.234 310 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 310 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 310 G C -0.149 174.788 174.900 0.061 0.000 0.987 310 G CA 0.496 45.593 45.100 -0.004 0.000 0.625 310 G HN 0.706 nan 8.290 nan 0.000 0.532 311 E N -0.053 120.188 120.200 0.069 0.000 2.318 311 E HA 0.507 4.857 4.350 -0.000 0.000 0.265 311 E C 0.241 176.846 176.600 0.008 0.000 1.069 311 E CA -0.620 55.821 56.400 0.068 0.000 0.893 311 E CB 1.955 31.700 29.700 0.075 0.000 1.076 311 E HN 0.117 nan 8.360 nan 0.000 0.414 312 V N 3.006 122.913 119.914 -0.012 0.000 2.607 312 V HA 0.316 4.436 4.120 -0.000 0.000 0.289 312 V C 0.323 176.267 176.094 -0.250 0.000 1.053 312 V CA -0.090 62.140 62.300 -0.116 0.000 0.996 312 V CB 0.426 32.179 31.823 -0.115 0.000 0.995 312 V HN 0.474 nan 8.190 nan 0.000 0.476 313 I N 1.111 121.489 120.570 -0.320 0.000 2.969 313 I HA 0.667 4.837 4.170 -0.000 0.000 0.307 313 I C -0.397 175.467 176.117 -0.422 0.000 1.149 313 I CA -1.149 59.883 61.300 -0.446 0.000 1.008 313 I CB 2.026 39.672 38.000 -0.590 0.000 1.232 313 I HN 0.428 nan 8.210 nan 0.000 0.435 314 R N 2.718 122.954 120.500 -0.439 0.000 2.410 314 R HA 0.689 5.029 4.340 -0.000 0.000 0.288 314 R C -1.334 174.847 176.300 -0.199 0.000 1.051 314 R CA -0.536 55.314 56.100 -0.416 0.000 1.021 314 R CB 1.028 31.115 30.300 -0.354 0.000 1.032 314 R HN 0.685 nan 8.270 nan 0.000 0.481 315 I N 3.563 124.073 120.570 -0.100 0.000 2.378 315 I HA 0.294 4.464 4.170 -0.000 0.000 0.291 315 I C -0.503 175.603 176.117 -0.017 0.000 0.992 315 I CA -0.636 60.636 61.300 -0.047 0.000 1.154 315 I CB 1.852 39.834 38.000 -0.029 0.000 1.315 315 I HN 0.565 nan 8.210 nan 0.000 0.448 316 C N 4.550 123.842 119.300 -0.014 0.000 2.529 316 C HA 0.510 4.970 4.460 -0.000 0.000 0.329 316 C C 0.181 175.171 174.990 -0.001 0.000 1.194 316 C CA -0.717 58.299 59.018 -0.003 0.000 1.779 316 C CB 1.366 29.104 27.740 -0.004 0.000 2.322 316 C HN 0.861 nan 8.230 nan 0.000 0.500 317 N N 0.851 119.551 118.700 0.001 0.000 2.405 317 N HA 0.277 5.017 4.740 -0.000 0.000 0.269 317 N C 0.221 175.731 175.510 -0.000 0.000 1.249 317 N CA -0.661 52.389 53.050 -0.000 0.000 0.974 317 N CB 0.206 38.693 38.487 0.001 0.000 1.204 317 N HN 0.611 nan 8.380 nan 0.000 0.565 318 L N -1.495 119.727 121.223 -0.001 0.000 2.633 318 L HA 0.034 4.374 4.340 -0.000 0.000 0.235 318 L C 1.522 178.392 176.870 0.000 0.000 1.163 318 L CA 0.869 55.708 54.840 -0.002 0.000 0.859 318 L CB -0.461 41.596 42.059 -0.004 0.000 0.973 318 L HN 0.680 nan 8.230 nan 0.000 0.451 319 E N -0.140 120.061 120.200 0.002 0.000 2.479 319 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 319 E C 1.496 178.099 176.600 0.005 0.000 1.049 319 E CA 0.575 56.977 56.400 0.003 0.000 0.870 319 E CB 0.297 29.999 29.700 0.003 0.000 0.944 319 E HN 0.323 nan 8.360 nan 0.000 0.492 320 G N 1.123 109.926 108.800 0.005 0.000 2.179 320 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.260 320 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.260 320 G C 0.322 175.227 174.900 0.009 0.000 0.977 320 G CA 0.248 45.352 45.100 0.006 0.000 0.641 320 G HN 0.229 nan 8.290 nan 0.000 0.533 321 R N 0.754 121.259 120.500 0.009 0.000 2.491 321 R HA 0.308 4.648 4.340 -0.000 0.000 0.283 321 R C -0.384 175.926 176.300 0.017 0.000 1.072 321 R CA -0.234 55.873 56.100 0.013 0.000 1.048 321 R CB 0.407 30.713 30.300 0.011 0.000 0.983 321 R HN 0.199 nan 8.270 nan 0.000 0.450 322 D N 4.302 124.719 120.400 0.028 0.000 2.336 322 D HA 0.027 4.667 4.640 -0.000 0.000 0.249 322 D C 0.899 177.226 176.300 0.045 0.000 1.213 322 D CA -0.169 53.859 54.000 0.047 0.000 0.870 322 D CB 0.653 41.504 40.800 0.085 0.000 1.076 322 D HN 0.574 nan 8.370 nan 0.000 0.483 323 I N 1.233 121.825 120.570 0.037 0.000 3.708 323 I HA 0.524 4.694 4.170 -0.000 0.000 0.302 323 I C 0.480 176.610 176.117 0.021 0.000 1.255 323 I CA -0.331 60.982 61.300 0.021 0.000 1.362 323 I CB 0.400 38.404 38.000 0.008 0.000 1.100 323 I HN 0.284 nan 8.210 nan 0.000 0.434 324 A N 0.134 122.987 122.820 0.055 0.000 2.608 324 A HA 0.622 4.942 4.320 -0.000 0.000 0.292 324 A C -1.573 176.115 177.584 0.174 0.000 1.066 324 A CA -0.468 51.600 52.037 0.053 0.000 0.676 324 A CB 0.751 19.745 19.000 -0.009 0.000 1.277 324 A HN 0.370 nan 8.150 nan 0.000 0.413 325 H N -0.334 118.648 119.070 -0.147 0.000 2.529 325 H HA 0.631 5.187 4.556 -0.000 0.000 0.348 325 H C 0.205 175.402 175.328 -0.219 0.000 1.079 325 H CA -0.324 55.616 56.048 -0.181 0.000 1.198 325 H CB 2.193 31.830 29.762 -0.207 0.000 1.521 325 H HN 1.071 nan 8.280 nan 0.000 0.514 326 G N 1.171 109.910 108.800 -0.101 0.000 2.682 326 G HA2 0.376 4.336 3.960 -0.000 0.000 0.290 326 G HA3 0.376 4.336 3.960 -0.000 0.000 0.290 326 G C -1.262 173.569 174.900 -0.115 0.000 1.425 326 G CA -0.547 44.479 45.100 -0.124 0.000 0.807 326 G HN 0.422 nan 8.290 nan 0.000 0.482 327 V N 0.952 120.827 119.914 -0.065 0.000 2.461 327 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 327 V C 0.872 176.976 176.094 0.018 0.000 1.047 327 V CA -0.314 61.983 62.300 -0.004 0.000 0.955 327 V CB 1.277 33.143 31.823 0.071 0.000 0.988 327 V HN 0.719 nan 8.190 nan 0.000 0.471 328 S N 5.236 120.947 115.700 0.018 0.000 2.499 328 S HA 0.262 4.732 4.470 -0.000 0.000 0.275 328 S C 1.169 175.816 174.600 0.079 0.000 1.257 328 S CA -0.525 57.726 58.200 0.086 0.000 1.050 328 S CB 0.310 63.592 63.200 0.137 0.000 0.937 328 S HN 0.702 nan 8.310 nan 0.000 0.490 329 R N 2.947 123.505 120.500 0.098 0.000 2.276 329 R HA 0.102 4.441 4.340 -0.000 0.000 0.196 329 R C -0.501 175.621 176.300 -0.297 0.000 0.961 329 R CA 0.609 56.653 56.100 -0.094 0.000 1.024 329 R CB 0.147 30.423 30.300 -0.039 0.000 0.940 329 R HN 0.621 nan 8.270 nan 0.000 0.480 330 Y N 0.619 120.997 120.300 0.129 0.000 2.524 330 Y HA 0.154 4.704 4.550 -0.000 0.000 0.344 330 Y C 0.293 176.297 175.900 0.173 0.000 1.012 330 Y CA -1.800 56.413 58.100 0.188 0.000 1.068 330 Y CB 0.954 39.543 38.460 0.215 0.000 1.249 330 Y HN 0.038 nan 8.280 nan 0.000 0.468 331 N N -1.150 117.716 118.700 0.278 0.000 2.354 331 N HA 0.110 4.850 4.740 -0.000 0.000 0.246 331 N C 0.815 176.272 175.510 -0.088 0.000 1.285 331 N CA 0.230 53.335 53.050 0.091 0.000 0.925 331 N CB 0.697 39.219 38.487 0.059 0.000 1.174 331 N HN 0.609 nan 8.380 nan 0.000 0.478 332 S N -0.660 114.703 115.700 -0.562 0.000 2.368 332 S HA -0.194 4.276 4.470 -0.000 0.000 0.224 332 S C 1.002 175.438 174.600 -0.273 0.000 1.029 332 S CA 1.124 58.863 58.200 -0.768 0.000 0.988 332 S CB -0.553 61.887 63.200 -1.267 0.000 0.838 332 S HN 0.616 nan 8.310 nan 0.000 0.462 333 D N 2.616 122.915 120.400 -0.169 0.000 2.149 333 D HA 0.013 4.653 4.640 -0.000 0.000 0.198 333 D C 2.196 178.492 176.300 -0.007 0.000 0.990 333 D CA 1.495 55.459 54.000 -0.061 0.000 0.839 333 D CB -0.640 40.148 40.800 -0.021 0.000 0.948 333 D HN 0.583 nan 8.370 nan 0.000 0.460 334 A N 0.401 123.250 122.820 0.049 0.000 1.929 334 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 334 A C 2.365 179.946 177.584 -0.005 0.000 1.176 334 A CA 0.524 52.603 52.037 0.070 0.000 0.628 334 A CB -0.633 18.514 19.000 0.245 0.000 0.816 334 A HN 0.172 nan 8.150 nan 0.000 0.444 335 L N -0.760 120.472 121.223 0.016 0.000 2.046 335 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 335 L C 2.829 179.690 176.870 -0.014 0.000 1.077 335 L CA 1.345 56.185 54.840 -0.000 0.000 0.747 335 L CB -0.438 41.671 42.059 0.083 0.000 0.896 335 L HN 0.364 nan 8.230 nan 0.000 0.432 336 R N -0.305 120.185 120.500 -0.015 0.000 2.120 336 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 336 R C 2.320 178.618 176.300 -0.003 0.000 1.123 336 R CA 1.059 57.151 56.100 -0.012 0.000 0.975 336 R CB -0.241 30.048 30.300 -0.019 0.000 0.866 336 R HN 0.398 nan 8.270 nan 0.000 0.446 337 R N 0.672 121.168 120.500 -0.008 0.000 2.153 337 R HA 0.015 4.355 4.340 -0.000 0.000 0.218 337 R C 2.101 178.427 176.300 0.043 0.000 1.072 337 R CA 0.972 57.075 56.100 0.004 0.000 0.990 337 R CB -0.010 30.272 30.300 -0.031 0.000 0.889 337 R HN 0.350 nan 8.270 nan 0.000 0.452 338 I N -2.939 117.632 120.570 0.001 0.000 3.956 338 I HA 0.345 4.515 4.170 -0.000 0.000 0.333 338 I C 0.399 176.546 176.117 0.050 0.000 1.302 338 I CA -0.497 60.826 61.300 0.038 0.000 1.122 338 I CB 0.408 38.310 38.000 -0.164 0.000 1.013 338 I HN -0.224 nan 8.210 nan 0.000 0.405 339 A N 1.772 124.590 122.820 -0.003 0.000 2.524 339 A HA 0.467 4.786 4.320 -0.000 0.000 0.250 339 A C 1.497 178.974 177.584 -0.179 0.000 1.078 339 A CA 0.729 52.727 52.037 -0.065 0.000 0.761 339 A CB -0.532 18.438 19.000 -0.051 0.000 1.012 339 A HN 1.059 nan 8.150 nan 0.000 0.500 340 G N 1.699 110.376 108.800 -0.204 0.000 2.241 340 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 340 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 340 G C 0.311 174.948 174.900 -0.438 0.000 0.998 340 G CA 0.397 45.303 45.100 -0.323 0.000 0.621 340 G HN 0.999 nan 8.290 nan 0.000 0.519 341 H N 0.563 119.527 119.070 -0.177 0.000 2.495 341 H HA 0.481 5.037 4.556 -0.000 0.000 0.350 341 H C 0.451 175.650 175.328 -0.214 0.000 1.202 341 H CA -0.375 55.544 56.048 -0.214 0.000 1.322 341 H CB 0.653 30.338 29.762 -0.129 0.000 1.544 341 H HN 0.313 nan 8.280 nan 0.000 0.565 342 H N -0.047 119.086 119.070 0.105 0.000 2.603 342 H HA 0.055 4.611 4.556 -0.000 0.000 0.370 342 H C 1.035 176.378 175.328 0.025 0.000 1.225 342 H CA -0.130 55.944 56.048 0.042 0.000 1.410 342 H CB 0.983 30.763 29.762 0.031 0.000 1.495 342 H HN 0.564 nan 8.280 nan 0.000 0.602 343 S N 1.082 116.879 115.700 0.160 0.000 2.423 343 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 343 S C 1.809 176.444 174.600 0.059 0.000 1.014 343 S CA 1.039 59.289 58.200 0.082 0.000 0.965 343 S CB 0.015 63.264 63.200 0.081 0.000 0.785 343 S HN 0.524 nan 8.310 nan 0.000 0.495 344 Q N 1.305 121.144 119.800 0.065 0.000 2.297 344 Q HA -0.002 4.338 4.340 -0.000 0.000 0.204 344 Q C 1.701 177.708 176.000 0.011 0.000 0.962 344 Q CA 0.892 56.714 55.803 0.032 0.000 0.879 344 Q CB -0.239 28.512 28.738 0.020 0.000 0.947 344 Q HN 0.617 nan 8.270 nan 0.000 0.462 345 E N 0.166 120.376 120.200 0.017 0.000 2.358 345 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 345 E C 1.564 178.101 176.600 -0.105 0.000 1.010 345 E CA 0.227 56.599 56.400 -0.048 0.000 0.856 345 E CB -0.024 29.638 29.700 -0.063 0.000 0.795 345 E HN 0.378 nan 8.360 nan 0.000 0.504 346 I N 1.584 122.104 120.570 -0.083 0.000 2.091 346 I HA -0.326 3.844 4.170 -0.000 0.000 0.239 346 I C 2.305 178.332 176.117 -0.149 0.000 1.061 346 I CA 1.630 62.851 61.300 -0.133 0.000 1.317 346 I CB -0.250 37.694 38.000 -0.093 0.000 1.031 346 I HN 0.078 nan 8.210 nan 0.000 0.401 347 D N 0.594 120.938 120.400 -0.093 0.000 2.116 347 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 347 D C 2.132 178.369 176.300 -0.104 0.000 0.998 347 D CA 1.713 55.657 54.000 -0.094 0.000 0.836 347 D CB -0.011 40.763 40.800 -0.044 0.000 0.951 347 D HN 0.352 nan 8.370 nan 0.000 0.449 348 A N 0.107 122.872 122.820 -0.092 0.000 1.873 348 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 348 A C 2.443 179.953 177.584 -0.122 0.000 1.193 348 A CA 1.655 53.636 52.037 -0.092 0.000 0.629 348 A CB -0.922 18.026 19.000 -0.086 0.000 0.826 348 A HN 0.388 nan 8.150 nan 0.000 0.447 349 I N -0.732 119.735 120.570 -0.171 0.000 2.163 349 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 349 I C 2.365 178.375 176.117 -0.179 0.000 1.081 349 I CA 1.314 62.498 61.300 -0.194 0.000 1.353 349 I CB -0.281 37.561 38.000 -0.265 0.000 1.054 349 I HN 0.277 nan 8.210 nan 0.000 0.407 350 L N -0.170 120.900 121.223 -0.256 0.000 2.209 350 L HA 0.135 4.475 4.340 -0.000 0.000 0.207 350 L C 1.696 178.421 176.870 -0.242 0.000 1.094 350 L CA 0.837 55.454 54.840 -0.370 0.000 0.790 350 L CB -0.517 41.040 42.059 -0.836 0.000 0.932 350 L HN 0.535 nan 8.230 nan 0.000 0.447 351 G N -0.349 108.353 108.800 -0.163 0.000 2.143 351 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.249 351 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.249 351 G C -0.007 174.948 174.900 0.093 0.000 0.981 351 G CA 0.397 45.490 45.100 -0.012 0.000 0.665 351 G HN 0.491 nan 8.290 nan 0.000 0.528 352 Y N -3.062 117.212 120.300 -0.044 0.000 2.764 352 Y HA 0.857 5.407 4.550 -0.000 0.000 0.331 352 Y C -0.758 175.081 175.900 -0.102 0.000 1.280 352 Y CA -1.150 56.884 58.100 -0.110 0.000 1.065 352 Y CB 0.962 39.322 38.460 -0.166 0.000 1.319 352 Y HN 0.250 nan 8.280 nan 0.000 0.453 353 E N 0.384 120.564 120.200 -0.033 0.000 2.352 353 E HA 0.315 4.665 4.350 -0.000 0.000 0.280 353 E C -2.390 174.075 176.600 -0.224 0.000 0.930 353 E CA -0.695 55.690 56.400 -0.025 0.000 0.765 353 E CB 2.158 31.865 29.700 0.011 0.000 1.219 353 E HN 0.872 nan 8.360 nan 0.000 0.434 354 Y N 1.860 122.244 120.300 0.139 0.000 2.555 354 Y HA 0.387 4.937 4.550 -0.000 0.000 0.317 354 Y C 0.559 176.484 175.900 0.043 0.000 0.928 354 Y CA 0.148 58.208 58.100 -0.068 0.000 1.116 354 Y CB 1.415 39.604 38.460 -0.452 0.000 1.169 354 Y HN 0.858 nan 8.280 nan 0.000 0.627 355 G N 1.856 110.794 108.800 0.231 0.000 2.828 355 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.463 355 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.463 355 G C -1.951 173.113 174.900 0.274 0.000 1.394 355 G CA -0.516 44.713 45.100 0.214 0.000 0.862 355 G HN 0.240 nan 8.290 nan 0.000 0.540 356 P HA 0.176 nan 4.420 nan 0.000 0.231 356 P C 0.628 178.037 177.300 0.181 0.000 1.168 356 P CA 0.774 63.974 63.100 0.167 0.000 0.779 356 P CB 0.380 32.151 31.700 0.118 0.000 0.844 357 V N 0.452 120.509 119.914 0.238 0.000 2.513 357 V HA 0.451 4.571 4.120 -0.000 0.000 0.299 357 V C 1.474 177.741 176.094 0.289 0.000 1.035 357 V CA -0.077 62.344 62.300 0.202 0.000 0.889 357 V CB 1.396 33.322 31.823 0.173 0.000 0.988 357 V HN -0.035 nan 8.190 nan 0.000 0.440 358 A N 4.675 127.623 122.820 0.213 0.000 1.898 358 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 358 A C 0.649 178.363 177.584 0.217 0.000 1.183 358 A CA 0.882 53.077 52.037 0.264 0.000 0.622 358 A CB 0.181 19.269 19.000 0.147 0.000 0.824 358 A HN 0.635 nan 8.150 nan 0.000 0.444 359 V N 0.854 120.849 119.914 0.135 0.000 2.524 359 V HA 0.267 4.387 4.120 -0.000 0.000 0.297 359 V C -0.778 175.370 176.094 0.090 0.000 1.035 359 V CA -0.804 61.555 62.300 0.099 0.000 0.867 359 V CB 1.393 33.240 31.823 0.041 0.000 1.004 359 V HN 0.545 nan 8.190 nan 0.000 0.426 360 H N 5.156 124.247 119.070 0.035 0.000 2.525 360 H HA 0.267 4.823 4.556 -0.000 0.000 0.339 360 H C 1.331 176.660 175.328 0.002 0.000 1.109 360 H CA -0.236 55.829 56.048 0.027 0.000 1.352 360 H CB 1.519 31.301 29.762 0.033 0.000 1.461 360 H HN 0.773 nan 8.280 nan 0.000 0.533 361 R N 2.417 122.814 120.500 -0.171 0.000 2.241 361 R HA -0.082 4.257 4.340 -0.000 0.000 0.224 361 R C 0.067 176.412 176.300 0.076 0.000 1.101 361 R CA 1.384 57.451 56.100 -0.056 0.000 0.995 361 R CB 0.149 30.370 30.300 -0.131 0.000 0.870 361 R HN 0.423 nan 8.270 nan 0.000 0.463 362 D N 1.085 121.667 120.400 0.302 0.000 2.347 362 D HA -0.047 4.593 4.640 -0.000 0.000 0.215 362 D C 0.051 176.401 176.300 0.083 0.000 0.976 362 D CA 0.804 54.910 54.000 0.176 0.000 0.884 362 D CB 0.114 41.014 40.800 0.168 0.000 0.915 362 D HN 0.308 nan 8.370 nan 0.000 0.526 363 D N 0.006 120.458 120.400 0.086 0.000 2.593 363 D HA 0.149 4.789 4.640 -0.000 0.000 0.241 363 D C 0.110 176.362 176.300 -0.078 0.000 1.257 363 D CA -0.058 53.951 54.000 0.013 0.000 0.828 363 D CB 0.824 41.660 40.800 0.060 0.000 1.049 363 D HN 0.158 nan 8.370 nan 0.000 0.490 364 M N 0.860 120.400 119.600 -0.099 0.000 2.518 364 M HA 0.449 4.928 4.480 -0.000 0.000 0.300 364 M C -1.764 174.415 176.300 -0.201 0.000 1.175 364 M CA -0.613 54.605 55.300 -0.137 0.000 0.890 364 M CB 2.689 35.242 32.600 -0.077 0.000 1.710 364 M HN -0.257 nan 8.290 nan 0.000 0.453 365 I N 2.342 122.761 120.570 -0.252 0.000 2.418 365 I HA 0.270 4.439 4.170 -0.000 0.000 0.287 365 I C 0.129 176.131 176.117 -0.192 0.000 1.008 365 I CA -0.564 60.556 61.300 -0.301 0.000 1.104 365 I CB 2.250 39.902 38.000 -0.580 0.000 1.264 365 I HN 0.628 nan 8.210 nan 0.000 0.438 366 T N 5.678 120.156 114.554 -0.126 0.000 2.802 366 T HA 0.422 4.772 4.350 -0.000 0.000 0.305 366 T C 0.169 174.836 174.700 -0.055 0.000 1.053 366 T CA 0.259 62.318 62.100 -0.069 0.000 1.058 366 T CB 0.435 69.277 68.868 -0.043 0.000 0.988 366 T HN 0.640 nan 8.240 nan 0.000 0.539 367 R N 0.000 120.482 120.500 -0.029 0.000 2.786 367 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 367 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 367 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535