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_B 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 GIDDALRAIX DATA SEQUENCE XXXXXXXXXX XMSTKLQAAD 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 0.000 176.338 176.300 0.063 0.000 2.045 3 D CA 0.000 54.018 54.000 0.030 0.000 0.868 3 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 4 S N 0.842 116.541 115.700 -0.002 0.000 2.549 4 S HA 0.302 4.772 4.470 -0.000 0.000 0.286 4 S C -0.151 174.536 174.600 0.145 0.000 1.314 4 S CA 0.459 58.661 58.200 0.004 0.000 1.062 4 S CB 0.470 63.634 63.200 -0.060 0.000 0.865 4 S HN 0.215 nan 8.310 nan 0.000 0.498 5 Q N 1.873 121.878 119.800 0.342 0.000 2.423 5 Q HA 0.385 4.725 4.340 -0.000 0.000 0.278 5 Q C -1.165 174.900 176.000 0.108 0.000 1.097 5 Q CA -0.756 55.145 55.803 0.164 0.000 0.809 5 Q CB 2.360 31.134 28.738 0.059 0.000 1.391 5 Q HN 0.615 nan 8.270 nan 0.000 0.428 6 T N 2.195 116.772 114.554 0.038 0.000 2.758 6 T HA 0.473 4.823 4.350 -0.000 0.000 0.285 6 T C -1.067 173.626 174.700 -0.012 0.000 0.981 6 T CA -0.404 61.705 62.100 0.014 0.000 0.965 6 T CB 0.391 69.263 68.868 0.006 0.000 0.927 6 T HN 0.276 nan 8.240 nan 0.000 0.448 7 L N 5.363 126.574 121.223 -0.020 0.000 2.341 7 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 7 L C -0.896 175.957 176.870 -0.028 0.000 1.005 7 L CA -0.595 54.225 54.840 -0.034 0.000 0.818 7 L CB 1.555 43.583 42.059 -0.052 0.000 1.259 7 L HN 0.383 nan 8.230 nan 0.000 0.418 8 V N 5.615 125.509 119.914 -0.033 0.000 2.439 8 V HA 0.492 4.612 4.120 -0.000 0.000 0.282 8 V C -0.383 175.690 176.094 -0.035 0.000 1.039 8 V CA -0.582 61.694 62.300 -0.039 0.000 0.913 8 V CB 1.627 33.423 31.823 -0.044 0.000 0.983 8 V HN 0.545 nan 8.190 nan 0.000 0.460 9 V N 5.229 125.122 119.914 -0.035 0.000 2.378 9 V HA 0.429 4.549 4.120 -0.000 0.000 0.288 9 V C 0.111 176.188 176.094 -0.028 0.000 1.016 9 V CA -0.890 61.398 62.300 -0.020 0.000 0.840 9 V CB 1.628 33.453 31.823 0.004 0.000 0.994 9 V HN 0.752 nan 8.190 nan 0.000 0.431 10 K N 5.068 125.459 120.400 -0.015 0.000 2.211 10 K HA 0.585 4.905 4.320 -0.000 0.000 0.275 10 K C -1.518 175.100 176.600 0.030 0.000 1.024 10 K CA -0.521 55.762 56.287 -0.007 0.000 0.887 10 K CB 1.283 33.774 32.500 -0.015 0.000 1.084 10 K HN 0.557 nan 8.250 nan 0.000 0.463 11 L N 3.548 124.806 121.223 0.058 0.000 2.345 11 L HA 0.376 4.716 4.340 -0.000 0.000 0.274 11 L C 0.686 177.621 176.870 0.110 0.000 0.999 11 L CA -0.605 54.303 54.840 0.113 0.000 0.849 11 L CB 1.725 43.913 42.059 0.215 0.000 1.220 11 L HN 0.695 nan 8.230 nan 0.000 0.422 12 G N 0.793 109.642 108.800 0.083 0.000 2.599 12 G HA2 0.327 4.287 3.960 -0.000 0.000 0.264 12 G HA3 0.327 4.287 3.960 -0.000 0.000 0.264 12 G C 0.733 175.680 174.900 0.079 0.000 1.200 12 G CA -0.234 44.909 45.100 0.071 0.000 0.896 12 G HN 0.583 nan 8.290 nan 0.000 0.536 13 T N 0.525 115.119 114.554 0.066 0.000 2.803 13 T HA -0.215 4.135 4.350 -0.000 0.000 0.269 13 T C 2.837 177.565 174.700 0.047 0.000 1.052 13 T CA 2.103 64.239 62.100 0.060 0.000 1.136 13 T CB -0.258 68.640 68.868 0.050 0.000 0.864 13 T HN 0.667 nan 8.240 nan 0.000 0.467 14 S N 1.182 116.909 115.700 0.046 0.000 2.368 14 S HA -0.069 4.401 4.470 -0.000 0.000 0.224 14 S C 2.170 176.801 174.600 0.050 0.000 1.029 14 S CA 0.836 59.060 58.200 0.039 0.000 0.988 14 S CB -0.901 62.322 63.200 0.040 0.000 0.838 14 S HN 0.312 nan 8.310 nan 0.000 0.462 15 V N 2.422 122.378 119.914 0.069 0.000 2.295 15 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 15 V C 2.588 178.740 176.094 0.097 0.000 1.049 15 V CA 1.928 64.285 62.300 0.096 0.000 1.024 15 V CB -0.883 30.999 31.823 0.099 0.000 0.648 15 V HN 0.460 nan 8.190 nan 0.000 0.447 16 L N 0.459 121.726 121.223 0.074 0.000 2.093 16 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 16 L C 2.616 179.468 176.870 -0.029 0.000 1.085 16 L CA 2.012 56.877 54.840 0.041 0.000 0.755 16 L CB -0.964 41.129 42.059 0.058 0.000 0.904 16 L HN 0.573 nan 8.230 nan 0.000 0.435 17 T N -3.558 110.977 114.554 -0.033 0.000 3.081 17 T HA 0.153 4.503 4.350 -0.000 0.000 0.255 17 T C 1.425 176.022 174.700 -0.171 0.000 1.113 17 T CA 0.383 62.434 62.100 -0.081 0.000 1.082 17 T CB 0.075 68.924 68.868 -0.032 0.000 0.939 17 T HN 0.443 nan 8.240 nan 0.000 0.506 18 G N 1.185 109.898 108.800 -0.144 0.000 2.273 18 G HA2 0.125 4.085 3.960 -0.000 0.000 0.280 18 G HA3 0.125 4.085 3.960 -0.000 0.000 0.280 18 G C 1.036 175.901 174.900 -0.058 0.000 1.047 18 G CA 0.294 45.302 45.100 -0.153 0.000 0.869 18 G HN 1.720 nan 8.290 nan 0.000 0.502 19 G N -1.788 107.000 108.800 -0.019 0.000 2.168 19 G HA2 0.027 3.987 3.960 -0.000 0.000 0.257 19 G HA3 0.027 3.987 3.960 -0.000 0.000 0.257 19 G C 1.141 176.029 174.900 -0.021 0.000 0.997 19 G CA 1.783 46.879 45.100 -0.006 0.000 0.708 19 G HN 2.425 nan 8.290 nan 0.000 0.520 20 S N -0.948 114.726 115.700 -0.042 0.000 2.448 20 S HA 0.736 5.206 4.470 -0.000 0.000 0.271 20 S C 1.432 176.022 174.600 -0.016 0.000 1.145 20 S CA 0.290 58.467 58.200 -0.039 0.000 1.022 20 S CB 0.754 63.916 63.200 -0.063 0.000 1.202 20 S HN 0.492 nan 8.310 nan 0.000 0.479 21 R N -0.473 120.024 120.500 -0.005 0.000 2.342 21 R HA 0.368 4.708 4.340 -0.000 0.000 0.204 21 R C 0.008 176.361 176.300 0.087 0.000 0.882 21 R CA -0.270 55.852 56.100 0.036 0.000 1.041 21 R CB 0.088 30.392 30.300 0.007 0.000 1.188 21 R HN 0.378 nan 8.270 nan 0.000 0.598 22 R N 1.224 121.759 120.500 0.060 0.000 2.598 22 R HA 0.399 4.739 4.340 -0.000 0.000 0.279 22 R C -0.421 175.877 176.300 -0.003 0.000 0.984 22 R CA -0.715 55.423 56.100 0.063 0.000 0.999 22 R CB 1.185 31.526 30.300 0.068 0.000 1.114 22 R HN -0.105 nan 8.270 nan 0.000 0.493 23 L N 1.966 123.180 121.223 -0.014 0.000 2.499 23 L HA 0.038 4.378 4.340 -0.000 0.000 0.273 23 L C 0.336 177.157 176.870 -0.081 0.000 1.195 23 L CA 0.096 54.904 54.840 -0.053 0.000 0.882 23 L CB 0.190 42.210 42.059 -0.066 0.000 1.133 23 L HN 0.559 nan 8.230 nan 0.000 0.483 24 N N 3.424 122.053 118.700 -0.119 0.000 2.589 24 N HA 0.158 4.898 4.740 -0.000 0.000 0.232 24 N C 0.798 176.255 175.510 -0.088 0.000 1.015 24 N CA -0.240 52.723 53.050 -0.144 0.000 0.931 24 N CB 0.832 39.113 38.487 -0.344 0.000 1.150 24 N HN 0.489 nan 8.380 nan 0.000 0.512 25 R N 1.808 122.262 120.500 -0.078 0.000 2.189 25 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 25 R C 1.657 177.932 176.300 -0.042 0.000 1.092 25 R CA 1.142 57.188 56.100 -0.090 0.000 0.989 25 R CB 0.093 30.340 30.300 -0.090 0.000 0.876 25 R HN 0.501 nan 8.270 nan 0.000 0.457 26 A N 0.736 123.568 122.820 0.021 0.000 1.898 26 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 26 A C 1.543 179.189 177.584 0.103 0.000 1.181 26 A CA 1.334 53.411 52.037 0.066 0.000 0.620 26 A CB -0.484 18.581 19.000 0.108 0.000 0.819 26 A HN 0.238 nan 8.150 nan 0.000 0.442 27 H N 0.048 119.085 119.070 -0.055 0.000 2.293 27 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 27 H C 1.951 177.237 175.328 -0.071 0.000 1.082 27 H CA 1.751 57.770 56.048 -0.048 0.000 1.308 27 H CB -0.384 29.357 29.762 -0.035 0.000 1.375 27 H HN 0.463 nan 8.280 nan 0.000 0.495 28 I N -0.699 119.881 120.570 0.016 0.000 2.226 28 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 28 I C 2.466 178.492 176.117 -0.151 0.000 1.100 28 I CA 0.983 62.204 61.300 -0.132 0.000 1.374 28 I CB -0.322 37.469 38.000 -0.349 0.000 1.057 28 I HN 0.112 nan 8.210 nan 0.000 0.413 29 V N 0.997 120.840 119.914 -0.118 0.000 2.490 29 V HA -0.272 3.848 4.120 -0.000 0.000 0.250 29 V C 2.505 178.564 176.094 -0.058 0.000 1.061 29 V CA 2.272 64.521 62.300 -0.085 0.000 1.064 29 V CB -0.289 31.515 31.823 -0.031 0.000 0.670 29 V HN 0.466 nan 8.190 nan 0.000 0.461 30 E N 0.098 120.267 120.200 -0.052 0.000 2.153 30 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 30 E C 1.908 178.463 176.600 -0.076 0.000 0.988 30 E CA 1.707 58.072 56.400 -0.058 0.000 0.811 30 E CB -0.406 29.252 29.700 -0.070 0.000 0.746 30 E HN 0.652 nan 8.360 nan 0.000 0.466 31 L N -0.737 120.451 121.223 -0.059 0.000 2.095 31 L HA -0.078 4.262 4.340 -0.000 0.000 0.204 31 L C 2.412 179.238 176.870 -0.075 0.000 1.080 31 L CA 0.598 55.422 54.840 -0.027 0.000 0.759 31 L CB -0.365 41.726 42.059 0.053 0.000 0.914 31 L HN 0.043 nan 8.230 nan 0.000 0.439 32 V N 0.087 119.903 119.914 -0.163 0.000 2.287 32 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 32 V C 2.718 178.501 176.094 -0.518 0.000 1.053 32 V CA 2.003 64.044 62.300 -0.431 0.000 1.027 32 V CB -0.686 30.797 31.823 -0.567 0.000 0.646 32 V HN 0.458 nan 8.190 nan 0.000 0.447 33 R N -0.250 119.954 120.500 -0.494 0.000 2.080 33 R HA -0.230 4.110 4.340 -0.000 0.000 0.236 33 R C 2.457 178.534 176.300 -0.372 0.000 1.137 33 R CA 2.178 57.874 56.100 -0.672 0.000 0.943 33 R CB -0.310 29.824 30.300 -0.276 0.000 0.846 33 R HN 0.619 nan 8.270 nan 0.000 0.431 34 Q N -0.426 119.261 119.800 -0.188 0.000 2.112 34 Q HA -0.232 4.107 4.340 -0.000 0.000 0.206 34 Q C 2.424 178.391 176.000 -0.055 0.000 0.987 34 Q CA 1.891 57.638 55.803 -0.093 0.000 0.858 34 Q CB -0.215 28.492 28.738 -0.051 0.000 0.905 34 Q HN 0.491 nan 8.270 nan 0.000 0.420 35 C N 0.216 119.494 119.300 -0.037 0.000 2.453 35 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 35 C C 2.925 177.982 174.990 0.111 0.000 1.262 35 C CA 0.634 59.701 59.018 0.081 0.000 1.718 35 C CB -1.230 26.640 27.740 0.217 0.000 2.031 35 C HN 0.637 nan 8.230 nan 0.000 0.480 36 A N -0.141 122.679 122.820 0.000 0.000 1.948 36 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 36 A C 2.080 179.696 177.584 0.054 0.000 1.177 36 A CA 2.141 54.181 52.037 0.006 0.000 0.636 36 A CB -0.756 18.060 19.000 -0.306 0.000 0.815 36 A HN 0.733 nan 8.150 nan 0.000 0.449 37 Q N -0.603 119.191 119.800 -0.009 0.000 2.096 37 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 37 Q C 1.963 178.023 176.000 0.100 0.000 0.982 37 Q CA 1.690 57.515 55.803 0.037 0.000 0.850 37 Q CB -0.248 28.493 28.738 0.004 0.000 0.901 37 Q HN 0.734 nan 8.270 nan 0.000 0.422 38 L N -0.826 120.474 121.223 0.129 0.000 2.044 38 L HA -0.185 4.155 4.340 -0.000 0.000 0.205 38 L C 2.656 179.661 176.870 0.225 0.000 1.075 38 L CA 1.161 56.133 54.840 0.221 0.000 0.747 38 L CB -0.822 41.332 42.059 0.159 0.000 0.903 38 L HN 0.414 nan 8.230 nan 0.000 0.435 39 H N 0.900 120.031 119.070 0.102 0.000 2.319 39 H HA -0.213 4.343 4.556 -0.000 0.000 0.297 39 H C 2.041 177.388 175.328 0.032 0.000 1.097 39 H CA 1.946 58.032 56.048 0.064 0.000 1.285 39 H CB 0.292 30.090 29.762 0.060 0.000 1.368 39 H HN 0.336 nan 8.280 nan 0.000 0.495 40 A N 0.387 123.334 122.820 0.213 0.000 2.119 40 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 40 A C 2.382 179.982 177.584 0.027 0.000 1.153 40 A CA 1.055 53.170 52.037 0.132 0.000 0.692 40 A CB -0.490 18.589 19.000 0.133 0.000 0.799 40 A HN 0.521 nan 8.150 nan 0.000 0.458 41 A N -1.929 120.892 122.820 0.003 0.000 2.275 41 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 41 A C 1.626 179.066 177.584 -0.241 0.000 1.201 41 A CA 1.075 53.066 52.037 -0.078 0.000 0.843 41 A CB -0.633 18.358 19.000 -0.016 0.000 0.873 41 A HN 1.716 nan 8.150 nan 0.000 0.492 42 G N -1.371 107.287 108.800 -0.236 0.000 2.179 42 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.220 42 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.220 42 G C 0.138 174.848 174.900 -0.317 0.000 0.990 42 G CA 0.132 45.060 45.100 -0.288 0.000 0.646 42 G HN 0.616 nan 8.290 nan 0.000 0.517 43 H N 0.271 119.288 119.070 -0.088 0.000 2.544 43 H HA 0.533 5.089 4.556 -0.000 0.000 0.365 43 H C 0.696 175.968 175.328 -0.093 0.000 1.268 43 H CA 0.042 56.051 56.048 -0.065 0.000 1.400 43 H CB 0.555 30.303 29.762 -0.024 0.000 1.538 43 H HN 0.286 nan 8.280 nan 0.000 0.597 44 R N 1.583 122.139 120.500 0.095 0.000 2.320 44 R HA 0.343 4.683 4.340 -0.000 0.000 0.319 44 R C -0.508 175.815 176.300 0.038 0.000 0.969 44 R CA -0.588 55.526 56.100 0.023 0.000 0.857 44 R CB 0.984 31.285 30.300 0.002 0.000 1.160 44 R HN 0.308 nan 8.270 nan 0.000 0.491 45 I N 3.413 124.016 120.570 0.056 0.000 2.392 45 I HA 0.372 4.542 4.170 -0.000 0.000 0.295 45 I C 0.107 176.214 176.117 -0.017 0.000 0.985 45 I CA -0.993 60.331 61.300 0.040 0.000 1.221 45 I CB 1.726 39.782 38.000 0.094 0.000 1.366 45 I HN 0.253 nan 8.210 nan 0.000 0.467 46 V N 6.378 126.268 119.914 -0.039 0.000 2.531 46 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 46 V C -0.053 175.977 176.094 -0.105 0.000 1.034 46 V CA -0.643 61.608 62.300 -0.082 0.000 0.865 46 V CB 2.459 34.239 31.823 -0.070 0.000 0.995 46 V HN 0.368 nan 8.190 nan 0.000 0.424 47 I N 4.931 125.394 120.570 -0.178 0.000 2.385 47 I HA 0.441 4.611 4.170 -0.000 0.000 0.294 47 I C -0.051 175.916 176.117 -0.249 0.000 0.988 47 I CA -0.591 60.553 61.300 -0.261 0.000 1.265 47 I CB 1.771 39.461 38.000 -0.518 0.000 1.388 47 I HN 0.254 nan 8.210 nan 0.000 0.480 48 V N 5.247 125.049 119.914 -0.188 0.000 2.325 48 V HA 0.265 4.385 4.120 -0.000 0.000 0.280 48 V C 0.257 176.291 176.094 -0.100 0.000 1.016 48 V CA -0.451 61.770 62.300 -0.132 0.000 0.818 48 V CB 1.599 33.376 31.823 -0.077 0.000 1.019 48 V HN 0.869 nan 8.190 nan 0.000 0.434 49 T N 3.741 118.229 114.554 -0.110 0.000 2.867 49 T HA 0.615 4.965 4.350 -0.000 0.000 0.282 49 T C 0.307 175.055 174.700 0.080 0.000 1.000 49 T CA -0.072 62.041 62.100 0.021 0.000 1.042 49 T CB 1.437 70.333 68.868 0.048 0.000 0.973 49 T HN 0.624 nan 8.240 nan 0.000 0.465 50 S N 1.772 117.550 115.700 0.130 0.000 2.618 50 S HA 0.745 5.215 4.470 -0.000 0.000 0.284 50 S C 1.292 175.972 174.600 0.134 0.000 1.102 50 S CA -0.019 58.243 58.200 0.104 0.000 0.984 50 S CB 0.634 63.882 63.200 0.079 0.000 1.280 50 S HN 1.541 nan 8.310 nan 0.000 0.525 51 G N 0.045 108.902 108.800 0.095 0.000 2.159 51 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 51 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 51 G C 0.830 175.773 174.900 0.071 0.000 0.977 51 G CA 0.699 45.848 45.100 0.082 0.000 0.652 51 G HN 0.901 nan 8.290 nan 0.000 0.531 52 A N 0.074 122.938 122.820 0.072 0.000 1.858 52 A HA 0.223 4.543 4.320 -0.000 0.000 0.216 52 A C 2.328 179.932 177.584 0.034 0.000 1.190 52 A CA 1.872 53.943 52.037 0.056 0.000 0.617 52 A CB -0.331 18.700 19.000 0.053 0.000 0.827 52 A HN 0.813 nan 8.150 nan 0.000 0.443 53 I N -0.372 120.219 120.570 0.034 0.000 2.546 53 I HA -0.200 3.970 4.170 -0.000 0.000 0.255 53 I C 2.864 178.994 176.117 0.021 0.000 1.163 53 I CA 0.754 62.069 61.300 0.026 0.000 1.457 53 I CB -0.232 37.785 38.000 0.029 0.000 1.092 53 I HN 0.365 nan 8.210 nan 0.000 0.434 54 A N 0.896 123.734 122.820 0.031 0.000 1.855 54 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 54 A C 2.569 180.155 177.584 0.004 0.000 1.191 54 A CA 1.709 53.767 52.037 0.034 0.000 0.613 54 A CB -0.881 18.146 19.000 0.046 0.000 0.829 54 A HN 0.387 nan 8.150 nan 0.000 0.442 55 A N -0.484 122.338 122.820 0.002 0.000 1.978 55 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 55 A C 2.359 179.928 177.584 -0.024 0.000 1.170 55 A CA 1.988 54.016 52.037 -0.016 0.000 0.636 55 A CB -1.330 17.661 19.000 -0.014 0.000 0.810 55 A HN 0.734 nan 8.150 nan 0.000 0.448 56 G N -0.364 108.425 108.800 -0.018 0.000 2.418 56 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 56 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 56 G C 1.763 176.622 174.900 -0.069 0.000 1.158 56 G CA 0.831 45.922 45.100 -0.014 0.000 0.771 56 G HN 0.602 nan 8.290 nan 0.000 0.545 57 R N 0.276 120.697 120.500 -0.132 0.000 2.075 57 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 57 R C 2.389 178.278 176.300 -0.686 0.000 1.126 57 R CA 1.169 57.089 56.100 -0.300 0.000 0.963 57 R CB -0.455 29.723 30.300 -0.204 0.000 0.858 57 R HN 0.511 nan 8.270 nan 0.000 0.435 58 E N 0.638 120.480 120.200 -0.596 0.000 2.021 58 E HA -0.301 4.049 4.350 -0.000 0.000 0.200 58 E C 1.968 178.396 176.600 -0.286 0.000 1.015 58 E CA 1.706 57.778 56.400 -0.547 0.000 0.824 58 E CB -0.139 29.478 29.700 -0.138 0.000 0.762 58 E HN 0.338 nan 8.360 nan 0.000 0.454 59 H N 0.069 119.012 119.070 -0.212 0.000 2.387 59 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 59 H C 1.829 177.082 175.328 -0.126 0.000 1.099 59 H CA 1.705 57.677 56.048 -0.128 0.000 1.315 59 H CB -0.076 29.635 29.762 -0.085 0.000 1.380 59 H HN 0.174 nan 8.280 nan 0.000 0.513 60 L N -1.150 119.970 121.223 -0.173 0.000 2.558 60 L HA 0.165 4.505 4.340 -0.000 0.000 0.225 60 L C 1.183 177.948 176.870 -0.174 0.000 1.128 60 L CA 0.503 55.235 54.840 -0.180 0.000 0.868 60 L CB 0.081 42.082 42.059 -0.098 0.000 1.006 60 L HN 0.603 nan 8.230 nan 0.000 0.454 61 G N -0.650 108.010 108.800 -0.234 0.000 2.204 61 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 61 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 61 G C -0.023 174.892 174.900 0.024 0.000 1.062 61 G CA -0.329 44.711 45.100 -0.100 0.000 0.798 61 G HN 0.351 nan 8.290 nan 0.000 0.496 62 Y N -2.543 117.753 120.300 -0.007 0.000 2.983 62 Y HA -0.178 4.372 4.550 -0.000 0.000 0.185 62 Y C -0.951 174.947 175.900 -0.004 0.000 1.476 62 Y CA 0.445 58.544 58.100 -0.002 0.000 0.866 62 Y CB -1.665 36.794 38.460 -0.003 0.000 1.331 62 Y HN 0.518 nan 8.280 nan 0.000 0.403 63 P HA 0.239 nan 4.420 nan 0.000 0.282 63 P C -0.277 177.049 177.300 0.043 0.000 1.249 63 P CA -0.463 62.659 63.100 0.036 0.000 0.806 63 P CB 1.407 33.108 31.700 0.001 0.000 0.984 64 E N 1.519 121.740 120.200 0.035 0.000 2.166 64 E HA 0.314 4.664 4.350 -0.000 0.000 0.279 64 E C -0.696 175.917 176.600 0.022 0.000 1.095 64 E CA 0.139 56.557 56.400 0.030 0.000 0.888 64 E CB -0.296 29.419 29.700 0.025 0.000 1.041 64 E HN 0.339 nan 8.360 nan 0.000 0.414 65 L N 5.178 126.415 121.223 0.023 0.000 2.354 65 L HA 0.587 4.927 4.340 -0.000 0.000 0.264 65 L C -1.891 174.989 176.870 0.018 0.000 1.008 65 L CA -2.303 52.548 54.840 0.018 0.000 0.819 65 L CB 1.646 43.715 42.059 0.018 0.000 1.339 65 L HN 0.495 nan 8.230 nan 0.000 0.420 66 P HA 0.106 nan 4.420 nan 0.000 0.269 66 P C -0.762 176.547 177.300 0.016 0.000 1.209 66 P CA -0.417 62.692 63.100 0.014 0.000 0.776 66 P CB 0.823 32.530 31.700 0.012 0.000 0.876 67 A N 2.290 125.119 122.820 0.016 0.000 2.805 67 A HA 0.489 4.809 4.320 -0.000 0.000 0.301 67 A C 0.708 178.301 177.584 0.015 0.000 1.557 67 A CA 0.077 52.124 52.037 0.016 0.000 1.254 67 A CB -1.110 17.899 19.000 0.016 0.000 1.114 67 A HN 0.703 nan 8.150 nan 0.000 0.553 68 T N -1.911 112.652 114.554 0.016 0.000 2.816 68 T HA 0.507 4.857 4.350 -0.000 0.000 0.299 68 T C 0.635 175.345 174.700 0.016 0.000 1.230 68 T CA -0.499 61.610 62.100 0.015 0.000 1.007 68 T CB 0.413 69.289 68.868 0.013 0.000 1.289 68 T HN 0.091 nan 8.240 nan 0.000 0.508 69 I N 1.258 121.838 120.570 0.015 0.000 2.394 69 I HA 0.084 4.254 4.170 -0.000 0.000 0.251 69 I C 2.943 179.069 176.117 0.016 0.000 1.136 69 I CA 1.602 62.912 61.300 0.016 0.000 1.425 69 I CB -0.818 37.192 38.000 0.016 0.000 1.079 69 I HN 0.855 nan 8.210 nan 0.000 0.425 70 A N -0.142 122.686 122.820 0.015 0.000 1.969 70 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 70 A C 2.507 180.100 177.584 0.014 0.000 1.169 70 A CA 1.978 54.023 52.037 0.014 0.000 0.635 70 A CB -0.740 18.267 19.000 0.012 0.000 0.810 70 A HN 0.380 nan 8.150 nan 0.000 0.445 71 S N -0.343 115.366 115.700 0.014 0.000 2.368 71 S HA -0.115 4.355 4.470 -0.000 0.000 0.224 71 S C 1.952 176.562 174.600 0.016 0.000 1.029 71 S CA 1.424 59.633 58.200 0.015 0.000 0.988 71 S CB -0.201 63.009 63.200 0.016 0.000 0.838 71 S HN 0.603 nan 8.310 nan 0.000 0.462 72 K N 0.912 121.323 120.400 0.018 0.000 2.147 72 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 72 K C 2.283 178.894 176.600 0.018 0.000 1.049 72 K CA 1.089 57.387 56.287 0.019 0.000 0.936 72 K CB -0.128 32.384 32.500 0.020 0.000 0.722 72 K HN 0.450 nan 8.250 nan 0.000 0.446 73 Q N 0.331 120.142 119.800 0.017 0.000 2.187 73 Q HA -0.091 4.249 4.340 -0.000 0.000 0.199 73 Q C 2.185 178.195 176.000 0.015 0.000 0.957 73 Q CA 0.738 56.550 55.803 0.016 0.000 0.857 73 Q CB -0.063 28.684 28.738 0.016 0.000 0.929 73 Q HN 0.251 nan 8.270 nan 0.000 0.453 74 L N -0.963 120.269 121.223 0.014 0.000 2.056 74 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 74 L C 1.846 178.724 176.870 0.014 0.000 1.078 74 L CA 1.623 56.471 54.840 0.014 0.000 0.749 74 L CB -0.628 41.438 42.059 0.012 0.000 0.901 74 L HN 0.071 nan 8.230 nan 0.000 0.433 75 L N 0.334 121.565 121.223 0.012 0.000 2.046 75 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 75 L C 2.912 179.790 176.870 0.013 0.000 1.077 75 L CA 1.221 56.066 54.840 0.010 0.000 0.747 75 L CB -1.027 41.036 42.059 0.007 0.000 0.896 75 L HN 0.470 nan 8.230 nan 0.000 0.432 76 A N 0.045 122.875 122.820 0.016 0.000 1.902 76 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 76 A C 2.554 180.149 177.584 0.017 0.000 1.181 76 A CA 1.697 53.745 52.037 0.019 0.000 0.623 76 A CB -0.695 18.317 19.000 0.021 0.000 0.818 76 A HN 0.398 nan 8.150 nan 0.000 0.443 77 A N -0.535 122.295 122.820 0.016 0.000 1.883 77 A HA -0.047 4.272 4.320 -0.000 0.000 0.217 77 A C 2.247 179.839 177.584 0.012 0.000 1.186 77 A CA 1.984 54.030 52.037 0.014 0.000 0.624 77 A CB -0.989 18.020 19.000 0.015 0.000 0.822 77 A HN 0.418 nan 8.150 nan 0.000 0.444 78 V N -0.287 119.637 119.914 0.017 0.000 2.358 78 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 78 V C 2.785 178.874 176.094 -0.009 0.000 1.047 78 V CA 1.906 64.218 62.300 0.020 0.000 1.035 78 V CB -1.349 30.508 31.823 0.057 0.000 0.658 78 V HN 0.618 nan 8.190 nan 0.000 0.452 79 G N -0.819 107.981 108.800 0.001 0.000 2.403 79 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.216 79 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.216 79 G C 1.525 176.427 174.900 0.004 0.000 1.154 79 G CA 0.923 46.020 45.100 -0.005 0.000 0.784 79 G HN 0.505 nan 8.290 nan 0.000 0.538 80 Q N 1.089 120.898 119.800 0.017 0.000 2.172 80 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 80 Q C 2.572 178.589 176.000 0.028 0.000 0.964 80 Q CA 1.861 57.685 55.803 0.035 0.000 0.855 80 Q CB -0.480 28.277 28.738 0.032 0.000 0.918 80 Q HN 0.392 nan 8.270 nan 0.000 0.444 81 S N -0.353 115.346 115.700 -0.001 0.000 2.356 81 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 81 S C 1.981 176.553 174.600 -0.046 0.000 1.032 81 S CA 0.850 59.039 58.200 -0.018 0.000 1.005 81 S CB -0.217 62.963 63.200 -0.032 0.000 0.867 81 S HN 0.401 nan 8.310 nan 0.000 0.449 82 R N 0.531 120.971 120.500 -0.099 0.000 2.120 82 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 82 R C 2.316 178.584 176.300 -0.053 0.000 1.123 82 R CA 1.047 57.062 56.100 -0.141 0.000 0.975 82 R CB -0.901 29.274 30.300 -0.208 0.000 0.866 82 R HN 0.469 nan 8.270 nan 0.000 0.446 83 L N 0.284 121.514 121.223 0.013 0.000 2.095 83 L HA -0.099 4.241 4.340 -0.000 0.000 0.204 83 L C 2.177 179.180 176.870 0.222 0.000 1.080 83 L CA 0.944 55.841 54.840 0.094 0.000 0.759 83 L CB -0.243 41.903 42.059 0.145 0.000 0.914 83 L HN 0.069 nan 8.230 nan 0.000 0.439 84 I N 0.137 120.822 120.570 0.192 0.000 2.493 84 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 84 I C 2.452 178.679 176.117 0.183 0.000 1.160 84 I CA 1.345 62.780 61.300 0.225 0.000 1.445 84 I CB -0.271 37.802 38.000 0.123 0.000 1.086 84 I HN 0.347 nan 8.210 nan 0.000 0.433 85 Q N -0.076 119.779 119.800 0.092 0.000 2.119 85 Q HA -0.179 4.161 4.340 -0.000 0.000 0.201 85 Q C 2.338 178.365 176.000 0.044 0.000 0.972 85 Q CA 1.463 57.298 55.803 0.053 0.000 0.847 85 Q CB -0.128 28.608 28.738 -0.004 0.000 0.903 85 Q HN 0.595 nan 8.270 nan 0.000 0.433 86 L N -0.512 120.710 121.223 -0.002 0.000 1.994 86 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 86 L C 1.919 178.751 176.870 -0.063 0.000 1.071 86 L CA 1.585 56.364 54.840 -0.102 0.000 0.745 86 L CB -0.319 41.593 42.059 -0.245 0.000 0.892 86 L HN 0.450 nan 8.230 nan 0.000 0.431 87 W N 0.020 121.364 121.300 0.074 0.000 2.358 87 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 87 W C 2.719 179.375 176.519 0.229 0.000 1.208 87 W CA 1.039 58.476 57.345 0.153 0.000 1.274 87 W CB -0.150 29.412 29.460 0.170 0.000 1.138 87 W HN 0.225 nan 8.180 nan 0.000 0.515 88 E N 0.722 121.147 120.200 0.374 0.000 2.051 88 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 88 E C 1.861 178.596 176.600 0.226 0.000 0.991 88 E CA 1.735 58.300 56.400 0.275 0.000 0.799 88 E CB -0.364 29.442 29.700 0.176 0.000 0.748 88 E HN 0.429 nan 8.360 nan 0.000 0.449 89 Q N 0.092 119.977 119.800 0.141 0.000 2.050 89 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 89 Q C 2.549 178.590 176.000 0.068 0.000 0.980 89 Q CA 1.413 57.263 55.803 0.078 0.000 0.840 89 Q CB -0.095 28.658 28.738 0.025 0.000 0.898 89 Q HN 0.308 nan 8.270 nan 0.000 0.424 90 L N -0.748 120.504 121.223 0.048 0.000 2.131 90 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 90 L C 2.022 178.942 176.870 0.083 0.000 1.092 90 L CA 1.066 55.906 54.840 0.000 0.000 0.759 90 L CB -0.316 41.667 42.059 -0.128 0.000 0.903 90 L HN 0.242 nan 8.230 nan 0.000 0.435 91 F N 0.090 120.143 119.950 0.172 0.000 2.367 91 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 91 F C 2.843 178.707 175.800 0.108 0.000 1.094 91 F CA 1.030 59.141 58.000 0.184 0.000 1.409 91 F CB 0.007 39.093 39.000 0.143 0.000 1.064 91 F HN 0.123 nan 8.300 nan 0.000 0.528 92 S N 0.276 116.113 115.700 0.228 0.000 2.423 92 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 92 S C 1.913 176.521 174.600 0.014 0.000 1.014 92 S CA 0.870 59.128 58.200 0.096 0.000 0.965 92 S CB -0.980 62.270 63.200 0.083 0.000 0.785 92 S HN 0.403 nan 8.310 nan 0.000 0.495 93 I N 0.236 120.779 120.570 -0.045 0.000 2.185 93 I HA -0.237 3.933 4.170 -0.000 0.000 0.246 93 I C 1.316 177.198 176.117 -0.392 0.000 1.088 93 I CA 1.586 62.723 61.300 -0.272 0.000 1.347 93 I CB -0.399 37.320 38.000 -0.468 0.000 1.041 93 I HN 0.335 nan 8.210 nan 0.000 0.415 94 Y N 0.697 121.004 120.300 0.011 0.000 2.583 94 Y HA 0.359 4.909 4.550 0.000 0.000 0.294 94 Y C 1.502 177.395 175.900 -0.011 0.000 1.170 94 Y CA -0.084 58.024 58.100 0.012 0.000 1.265 94 Y CB -0.248 38.232 38.460 0.034 0.000 1.119 94 Y HN 0.190 nan 8.280 nan 0.000 0.522 95 G N 1.611 110.432 108.800 0.036 0.000 2.395 95 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.300 95 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.300 95 G C -0.268 174.531 174.900 -0.169 0.000 0.998 95 G CA 0.301 45.365 45.100 -0.059 0.000 1.046 95 G HN 0.466 nan 8.290 nan 0.000 0.513 96 I N 0.513 120.998 120.570 -0.142 0.000 2.498 96 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 96 I C 0.187 176.138 176.117 -0.275 0.000 1.032 96 I CA -1.181 59.942 61.300 -0.296 0.000 1.073 96 I CB 1.519 39.370 38.000 -0.247 0.000 1.251 96 I HN 0.084 nan 8.210 nan 0.000 0.426 97 H N 4.537 123.542 119.070 -0.109 0.000 2.488 97 H HA 0.591 5.147 4.556 -0.000 0.000 0.347 97 H C -0.372 174.852 175.328 -0.173 0.000 1.174 97 H CA -0.512 55.488 56.048 -0.079 0.000 1.307 97 H CB 2.063 31.799 29.762 -0.043 0.000 1.517 97 H HN 0.370 nan 8.280 nan 0.000 0.554 98 V N -0.891 119.046 119.914 0.039 0.000 2.960 98 V HA 0.908 5.028 4.120 -0.000 0.000 0.315 98 V C 0.246 176.328 176.094 -0.020 0.000 1.087 98 V CA -0.908 61.356 62.300 -0.061 0.000 0.982 98 V CB 1.863 33.674 31.823 -0.019 0.000 1.039 98 V HN 0.859 nan 8.190 nan 0.000 0.437 99 G N 1.620 110.388 108.800 -0.054 0.000 2.566 99 G HA2 0.539 4.499 3.960 -0.000 0.000 0.311 99 G HA3 0.539 4.499 3.960 -0.000 0.000 0.311 99 G C -1.146 173.724 174.900 -0.049 0.000 1.322 99 G CA -0.697 44.377 45.100 -0.042 0.000 0.969 99 G HN 0.966 nan 8.290 nan 0.000 0.490 100 Q N 2.100 121.882 119.800 -0.030 0.000 2.314 100 Q HA 0.462 4.802 4.340 -0.000 0.000 0.257 100 Q C -0.583 175.396 176.000 -0.036 0.000 0.975 100 Q CA -0.099 55.687 55.803 -0.029 0.000 0.933 100 Q CB 0.652 29.387 28.738 -0.005 0.000 1.195 100 Q HN 0.468 nan 8.270 nan 0.000 0.426 101 M N 5.651 125.222 119.600 -0.048 0.000 2.085 101 M HA 0.386 4.866 4.480 -0.000 0.000 0.309 101 M C -1.226 175.052 176.300 -0.037 0.000 0.947 101 M CA -0.466 54.807 55.300 -0.045 0.000 0.918 101 M CB 1.386 33.951 32.600 -0.058 0.000 1.504 101 M HN 0.466 nan 8.290 nan 0.000 0.420 102 L N 6.060 127.269 121.223 -0.023 0.000 2.287 102 L HA 0.707 5.047 4.340 -0.000 0.000 0.287 102 L C -0.995 175.870 176.870 -0.010 0.000 1.022 102 L CA -0.946 53.886 54.840 -0.013 0.000 0.814 102 L CB 1.112 43.169 42.059 -0.004 0.000 1.217 102 L HN 0.579 nan 8.230 nan 0.000 0.420 103 L N 1.309 122.529 121.223 -0.005 0.000 2.479 103 L HA 0.934 5.274 4.340 -0.000 0.000 0.255 103 L C -0.140 176.740 176.870 0.017 0.000 1.026 103 L CA -0.488 54.354 54.840 0.004 0.000 0.842 103 L CB 1.812 43.870 42.059 -0.002 0.000 1.444 103 L HN 0.519 nan 8.230 nan 0.000 0.409 104 T N -3.725 110.846 114.554 0.029 0.000 2.831 104 T HA 0.546 4.896 4.350 -0.000 0.000 0.287 104 T C 0.712 175.448 174.700 0.060 0.000 1.070 104 T CA -0.809 61.315 62.100 0.039 0.000 1.010 104 T CB 1.634 70.524 68.868 0.036 0.000 1.264 104 T HN 0.650 nan 8.240 nan 0.000 0.532 105 R N -0.045 120.496 120.500 0.068 0.000 2.127 105 R HA -0.021 4.319 4.340 -0.000 0.000 0.238 105 R C 2.547 178.907 176.300 0.100 0.000 1.134 105 R CA 1.288 57.444 56.100 0.094 0.000 0.975 105 R CB -0.870 29.481 30.300 0.085 0.000 0.865 105 R HN 0.779 nan 8.270 nan 0.000 0.447 106 A N 1.255 124.119 122.820 0.074 0.000 2.070 106 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 106 A C 1.283 178.912 177.584 0.076 0.000 1.159 106 A CA 1.409 53.488 52.037 0.069 0.000 0.656 106 A CB -0.152 18.877 19.000 0.049 0.000 0.800 106 A HN 0.208 nan 8.150 nan 0.000 0.453 107 D N -1.090 119.357 120.400 0.078 0.000 2.340 107 D HA 0.112 4.752 4.640 -0.000 0.000 0.220 107 D C 0.689 177.066 176.300 0.128 0.000 1.039 107 D CA 0.595 54.639 54.000 0.073 0.000 0.866 107 D CB 0.157 40.981 40.800 0.042 0.000 0.913 107 D HN 0.496 nan 8.370 nan 0.000 0.523 108 M N 0.275 119.991 119.600 0.194 0.000 2.809 108 M HA 0.094 4.574 4.480 -0.000 0.000 0.388 108 M C 1.195 177.700 176.300 0.341 0.000 1.248 108 M CA -0.100 55.407 55.300 0.344 0.000 0.885 108 M CB 0.926 33.801 32.600 0.459 0.000 1.386 108 M HN -0.108 nan 8.290 nan 0.000 0.509 109 E N -0.456 119.881 120.200 0.228 0.000 2.250 109 E HA 0.033 4.383 4.350 -0.000 0.000 0.192 109 E C -0.275 176.455 176.600 0.218 0.000 0.986 109 E CA 0.494 57.031 56.400 0.228 0.000 0.849 109 E CB 0.328 30.106 29.700 0.130 0.000 0.797 109 E HN 0.296 nan 8.360 nan 0.000 0.482 110 D N 0.560 120.985 120.400 0.041 0.000 2.326 110 D HA 0.131 4.771 4.640 -0.000 0.000 0.251 110 D C 0.591 176.573 176.300 -0.530 0.000 1.023 110 D CA -0.559 53.298 54.000 -0.239 0.000 0.966 110 D CB 1.616 42.313 40.800 -0.172 0.000 1.156 110 D HN -0.088 nan 8.370 nan 0.000 0.494 111 R N 0.750 120.600 120.500 -1.084 0.000 2.080 111 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 111 R C 1.466 177.573 176.300 -0.321 0.000 1.137 111 R CA 1.828 57.354 56.100 -0.957 0.000 0.943 111 R CB -0.154 29.580 30.300 -0.943 0.000 0.846 111 R HN 0.378 nan 8.270 nan 0.000 0.431 112 E N -0.156 119.894 120.200 -0.250 0.000 2.065 112 E HA -0.224 4.126 4.350 -0.000 0.000 0.201 112 E C 2.149 178.717 176.600 -0.054 0.000 1.016 112 E CA 2.095 58.423 56.400 -0.121 0.000 0.818 112 E CB -0.129 29.507 29.700 -0.106 0.000 0.749 112 E HN 0.321 nan 8.360 nan 0.000 0.453 113 R N -0.747 119.733 120.500 -0.034 0.000 2.075 113 R HA -0.074 4.266 4.340 -0.000 0.000 0.232 113 R C 2.346 178.682 176.300 0.060 0.000 1.126 113 R CA 1.207 57.315 56.100 0.012 0.000 0.963 113 R CB -0.480 29.835 30.300 0.026 0.000 0.858 113 R HN 0.196 nan 8.270 nan 0.000 0.435 114 F N 1.697 121.626 119.950 -0.035 0.000 2.095 114 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 114 F C 1.879 177.679 175.800 -0.000 0.000 1.104 114 F CA 1.516 59.529 58.000 0.022 0.000 1.232 114 F CB -0.129 38.929 39.000 0.098 0.000 0.987 114 F HN -0.095 nan 8.300 nan 0.000 0.475 115 L N 0.175 121.482 121.223 0.141 0.000 2.201 115 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 115 L C 2.416 179.250 176.870 -0.061 0.000 1.105 115 L CA 1.260 56.118 54.840 0.031 0.000 0.775 115 L CB -0.956 41.136 42.059 0.056 0.000 0.913 115 L HN 0.371 nan 8.230 nan 0.000 0.440 116 N N 0.703 119.370 118.700 -0.055 0.000 2.058 116 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 116 N C 1.938 177.393 175.510 -0.091 0.000 1.037 116 N CA 1.562 54.575 53.050 -0.061 0.000 0.848 116 N CB 0.108 38.569 38.487 -0.044 0.000 1.021 116 N HN 0.294 nan 8.380 nan 0.000 0.422 117 A N 1.996 124.742 122.820 -0.124 0.000 1.892 117 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 117 A C 2.300 179.771 177.584 -0.188 0.000 1.188 117 A CA 1.449 53.394 52.037 -0.153 0.000 0.631 117 A CB -0.869 18.021 19.000 -0.184 0.000 0.822 117 A HN 0.432 nan 8.150 nan 0.000 0.447 118 R N -0.431 119.905 120.500 -0.273 0.000 2.096 118 R HA -0.212 4.128 4.340 -0.000 0.000 0.240 118 R C 1.491 177.717 176.300 -0.122 0.000 1.139 118 R CA 2.141 58.102 56.100 -0.232 0.000 0.952 118 R CB -0.477 29.677 30.300 -0.244 0.000 0.854 118 R HN 0.479 nan 8.270 nan 0.000 0.436 119 D N -0.663 119.680 120.400 -0.094 0.000 2.178 119 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 119 D C 1.748 178.013 176.300 -0.058 0.000 0.980 119 D CA 1.591 55.555 54.000 -0.060 0.000 0.842 119 D CB -0.314 40.458 40.800 -0.046 0.000 0.948 119 D HN 0.296 nan 8.370 nan 0.000 0.472 120 T N 1.123 115.636 114.554 -0.068 0.000 2.770 120 T HA -0.099 4.251 4.350 -0.000 0.000 0.263 120 T C 1.793 176.456 174.700 -0.062 0.000 1.039 120 T CA 0.338 62.403 62.100 -0.060 0.000 1.142 120 T CB -0.269 68.562 68.868 -0.062 0.000 0.868 120 T HN 0.025 nan 8.240 nan 0.000 0.435 121 L N 1.987 123.164 121.223 -0.077 0.000 1.989 121 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 121 L C 2.365 179.200 176.870 -0.059 0.000 1.071 121 L CA 1.772 56.567 54.840 -0.075 0.000 0.749 121 L CB -0.802 41.201 42.059 -0.093 0.000 0.890 121 L HN 0.052 nan 8.230 nan 0.000 0.431 122 R N 0.159 120.626 120.500 -0.055 0.000 2.091 122 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 122 R C 2.202 178.482 176.300 -0.034 0.000 1.136 122 R CA 1.438 57.514 56.100 -0.040 0.000 0.959 122 R CB -1.538 28.742 30.300 -0.034 0.000 0.856 122 R HN 0.514 nan 8.270 nan 0.000 0.437 123 A N 1.796 124.595 122.820 -0.035 0.000 1.892 123 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 123 A C 2.473 180.042 177.584 -0.026 0.000 1.188 123 A CA 1.395 53.414 52.037 -0.029 0.000 0.631 123 A CB -0.704 18.277 19.000 -0.031 0.000 0.822 123 A HN 0.194 nan 8.150 nan 0.000 0.447 124 L N -0.757 120.448 121.223 -0.031 0.000 1.970 124 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 124 L C 2.658 179.518 176.870 -0.017 0.000 1.071 124 L CA 1.608 56.431 54.840 -0.027 0.000 0.751 124 L CB -0.697 41.338 42.059 -0.040 0.000 0.889 124 L HN 0.398 nan 8.230 nan 0.000 0.432 125 L N -0.590 120.618 121.223 -0.025 0.000 2.079 125 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 125 L C 2.287 179.143 176.870 -0.024 0.000 1.081 125 L CA 1.152 55.978 54.840 -0.023 0.000 0.752 125 L CB -0.753 41.289 42.059 -0.028 0.000 0.896 125 L HN 0.357 nan 8.230 nan 0.000 0.433 126 D N 0.130 120.517 120.400 -0.022 0.000 2.144 126 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 126 D C 1.340 177.631 176.300 -0.014 0.000 0.984 126 D CA 1.100 55.088 54.000 -0.021 0.000 0.834 126 D CB -0.167 40.622 40.800 -0.019 0.000 0.955 126 D HN 0.429 nan 8.370 nan 0.000 0.465 127 N N 0.610 119.308 118.700 -0.002 0.000 2.295 127 N HA 0.018 4.758 4.740 -0.000 0.000 0.221 127 N C -0.430 175.109 175.510 0.049 0.000 1.129 127 N CA -0.027 53.033 53.050 0.016 0.000 0.836 127 N CB 0.335 38.831 38.487 0.014 0.000 1.040 127 N HN 0.193 nan 8.380 nan 0.000 0.494 128 N N -0.752 117.972 118.700 0.039 0.000 2.782 128 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 128 N C -0.936 174.713 175.510 0.231 0.000 1.101 128 N CA 0.182 53.297 53.050 0.108 0.000 0.764 128 N CB -1.076 37.477 38.487 0.111 0.000 1.122 128 N HN -0.022 nan 8.380 nan 0.000 0.561 129 V N 1.069 121.044 119.914 0.102 0.000 2.465 129 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 129 V C 0.800 176.875 176.094 -0.031 0.000 1.045 129 V CA -0.681 61.646 62.300 0.045 0.000 0.938 129 V CB 1.774 33.611 31.823 0.022 0.000 0.986 129 V HN -0.016 nan 8.190 nan 0.000 0.467 130 V N 8.130 127.948 119.914 -0.161 0.000 2.405 130 V HA 0.198 4.318 4.120 -0.000 0.000 0.264 130 V C -2.161 173.801 176.094 -0.220 0.000 1.048 130 V CA -1.482 60.663 62.300 -0.259 0.000 0.966 130 V CB 0.894 32.335 31.823 -0.635 0.000 1.015 130 V HN 0.782 nan 8.190 nan 0.000 0.477 131 P HA 0.168 nan 4.420 nan 0.000 0.276 131 P C -0.505 176.681 177.300 -0.190 0.000 1.253 131 P CA -0.056 62.959 63.100 -0.141 0.000 0.766 131 P CB 0.742 32.378 31.700 -0.107 0.000 0.845 132 V N 6.452 126.246 119.914 -0.199 0.000 2.334 132 V HA 0.271 4.391 4.120 -0.000 0.000 0.267 132 V C 0.541 176.524 176.094 -0.185 0.000 1.040 132 V CA -0.213 61.923 62.300 -0.274 0.000 0.866 132 V CB 0.118 31.757 31.823 -0.306 0.000 1.019 132 V HN 0.434 nan 8.190 nan 0.000 0.468 133 I N 5.018 125.483 120.570 -0.175 0.000 2.437 133 I HA 0.552 4.722 4.170 -0.000 0.000 0.298 133 I C -0.011 176.053 176.117 -0.089 0.000 0.984 133 I CA -0.191 61.043 61.300 -0.110 0.000 1.214 133 I CB 1.856 39.800 38.000 -0.094 0.000 1.365 133 I HN 0.562 nan 8.210 nan 0.000 0.469 134 N N 3.186 121.856 118.700 -0.050 0.000 2.591 134 N HA 0.188 4.928 4.740 -0.000 0.000 0.263 134 N C -1.187 174.318 175.510 -0.008 0.000 1.308 134 N CA -0.730 52.306 53.050 -0.022 0.000 0.837 134 N CB 1.823 40.308 38.487 -0.004 0.000 1.548 134 N HN 0.519 nan 8.380 nan 0.000 0.493 135 E N 0.287 120.489 120.200 0.003 0.000 2.414 135 E HA 0.035 4.385 4.350 -0.000 0.000 0.263 135 E C -0.230 176.378 176.600 0.012 0.000 1.000 135 E CA -0.034 56.372 56.400 0.010 0.000 0.914 135 E CB 0.295 30.004 29.700 0.015 0.000 0.948 135 E HN 0.339 nan 8.360 nan 0.000 0.444 136 N N 4.476 123.184 118.700 0.012 0.000 2.819 136 N HA -0.040 4.700 4.740 -0.000 0.000 0.284 136 N C -0.492 175.028 175.510 0.016 0.000 1.196 136 N CA 0.032 53.090 53.050 0.013 0.000 1.114 136 N CB 0.128 38.622 38.487 0.011 0.000 1.437 136 N HN 0.491 nan 8.380 nan 0.000 0.518 137 D N 1.553 121.964 120.400 0.018 0.000 2.117 137 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 137 D C 1.597 177.908 176.300 0.018 0.000 0.987 137 D CA 1.087 55.099 54.000 0.020 0.000 0.829 137 D CB -0.091 40.722 40.800 0.022 0.000 0.961 137 D HN 0.595 nan 8.370 nan 0.000 0.460 138 A N 0.437 123.267 122.820 0.017 0.000 1.940 138 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 138 A C 1.339 178.931 177.584 0.015 0.000 1.176 138 A CA 0.941 52.987 52.037 0.015 0.000 0.631 138 A CB 0.084 19.093 19.000 0.014 0.000 0.814 138 A HN 0.142 nan 8.150 nan 0.000 0.446 139 V N -0.402 119.520 119.914 0.014 0.000 2.315 139 V HA 0.663 4.783 4.120 -0.000 0.000 0.265 139 V C -0.313 175.790 176.094 0.016 0.000 1.019 139 V CA 0.267 62.576 62.300 0.014 0.000 0.824 139 V CB -0.066 31.764 31.823 0.012 0.000 1.072 139 V HN 0.815 nan 8.190 nan 0.000 0.448 140 A N 2.084 124.915 122.820 0.017 0.000 2.560 140 A HA 0.717 5.037 4.320 -0.000 0.000 0.300 140 A C -0.130 177.466 177.584 0.020 0.000 1.062 140 A CA -0.255 51.794 52.037 0.020 0.000 0.767 140 A CB 1.250 20.263 19.000 0.021 0.000 1.288 140 A HN 0.657 nan 8.150 nan 0.000 0.396 141 T N 0.202 114.769 114.554 0.021 0.000 2.868 141 T HA 0.560 4.910 4.350 -0.000 0.000 0.292 141 T C 1.532 176.246 174.700 0.022 0.000 1.028 141 T CA 0.186 62.299 62.100 0.021 0.000 1.059 141 T CB 1.441 70.322 68.868 0.021 0.000 0.991 141 T HN 1.893 nan 8.240 nan 0.000 0.531 142 A N 1.087 123.920 122.820 0.021 0.000 1.948 142 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 142 A C 2.185 179.784 177.584 0.024 0.000 1.177 142 A CA 1.808 53.858 52.037 0.022 0.000 0.636 142 A CB -1.026 17.986 19.000 0.021 0.000 0.815 142 A HN 0.885 nan 8.150 nan 0.000 0.449 143 E N -0.136 120.078 120.200 0.024 0.000 2.153 143 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 143 E C 1.773 178.390 176.600 0.028 0.000 0.988 143 E CA 1.497 57.911 56.400 0.024 0.000 0.811 143 E CB -0.413 29.301 29.700 0.024 0.000 0.746 143 E HN 0.912 nan 8.360 nan 0.000 0.466 144 I N -2.722 117.866 120.570 0.030 0.000 3.860 144 I HA 0.173 4.343 4.170 -0.000 0.000 0.319 144 I C 0.308 176.447 176.117 0.038 0.000 1.279 144 I CA -0.252 61.070 61.300 0.036 0.000 1.220 144 I CB 0.207 38.229 38.000 0.036 0.000 1.027 144 I HN -0.257 nan 8.210 nan 0.000 0.428 145 K N 1.332 121.752 120.400 0.033 0.000 2.382 145 K HA 0.182 4.501 4.320 -0.000 0.000 0.275 145 K C 1.064 177.685 176.600 0.035 0.000 1.009 145 K CA -0.244 56.062 56.287 0.032 0.000 0.970 145 K CB 2.022 34.538 32.500 0.027 0.000 0.934 145 K HN -0.016 nan 8.250 nan 0.000 0.479 146 V N 1.935 121.870 119.914 0.035 0.000 2.515 146 V HA -0.156 3.964 4.120 -0.000 0.000 0.250 146 V C 1.584 177.694 176.094 0.026 0.000 1.058 146 V CA 2.196 64.517 62.300 0.035 0.000 1.064 146 V CB -0.771 31.071 31.823 0.031 0.000 0.675 146 V HN 1.237 nan 8.190 nan 0.000 0.461 147 G N 0.562 109.375 108.800 0.022 0.000 2.308 147 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.221 147 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.221 147 G C 0.034 174.942 174.900 0.014 0.000 1.032 147 G CA 0.227 45.339 45.100 0.018 0.000 0.623 147 G HN 0.731 nan 8.290 nan 0.000 0.506 148 D N -0.664 119.741 120.400 0.009 0.000 2.654 148 D HA 0.354 4.994 4.640 -0.000 0.000 0.231 148 D C 0.012 176.312 176.300 -0.000 0.000 1.239 148 D CA -0.715 53.289 54.000 0.005 0.000 0.790 148 D CB 0.264 41.063 40.800 -0.000 0.000 1.480 148 D HN -0.101 nan 8.370 nan 0.000 0.442 149 N N 0.289 118.989 118.700 0.001 0.000 2.494 149 N HA -0.031 4.709 4.740 -0.000 0.000 0.182 149 N C 0.690 176.189 175.510 -0.019 0.000 1.076 149 N CA 0.416 53.463 53.050 -0.005 0.000 0.908 149 N CB 0.098 38.587 38.487 0.004 0.000 0.967 149 N HN 0.362 nan 8.380 nan 0.000 0.449 150 D N 0.552 120.938 120.400 -0.023 0.000 2.077 150 D HA -0.073 4.567 4.640 -0.000 0.000 0.196 150 D C 1.437 177.699 176.300 -0.062 0.000 0.986 150 D CA 0.853 54.826 54.000 -0.044 0.000 0.829 150 D CB -0.245 40.527 40.800 -0.047 0.000 0.983 150 D HN 0.218 nan 8.370 nan 0.000 0.453 151 N N 0.816 119.483 118.700 -0.055 0.000 2.104 151 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 151 N C 2.041 177.525 175.510 -0.044 0.000 1.024 151 N CA 0.425 53.438 53.050 -0.061 0.000 0.853 151 N CB -0.389 38.074 38.487 -0.041 0.000 1.008 151 N HN 0.118 nan 8.380 nan 0.000 0.424 152 L N 1.576 122.784 121.223 -0.024 0.000 2.079 152 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 152 L C 2.490 179.345 176.870 -0.026 0.000 1.081 152 L CA 1.583 56.415 54.840 -0.013 0.000 0.752 152 L CB -0.721 41.333 42.059 -0.009 0.000 0.896 152 L HN 0.213 nan 8.230 nan 0.000 0.433 153 S N -0.835 114.841 115.700 -0.040 0.000 2.368 153 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 153 S C 2.162 176.729 174.600 -0.055 0.000 1.029 153 S CA 0.751 58.922 58.200 -0.048 0.000 0.988 153 S CB -0.996 62.174 63.200 -0.050 0.000 0.838 153 S HN 0.481 nan 8.310 nan 0.000 0.462 154 A N 2.275 125.051 122.820 -0.075 0.000 1.908 154 A HA 0.053 4.373 4.320 -0.000 0.000 0.218 154 A C 2.350 179.897 177.584 -0.061 0.000 1.181 154 A CA 1.648 53.625 52.037 -0.100 0.000 0.627 154 A CB -0.983 17.918 19.000 -0.165 0.000 0.818 154 A HN 0.554 nan 8.150 nan 0.000 0.445 155 L N -0.931 120.277 121.223 -0.024 0.000 2.093 155 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 155 L C 3.075 179.972 176.870 0.045 0.000 1.085 155 L CA 0.973 55.848 54.840 0.059 0.000 0.755 155 L CB -0.536 41.578 42.059 0.091 0.000 0.904 155 L HN 0.436 nan 8.230 nan 0.000 0.435 156 A N 0.085 122.902 122.820 -0.005 0.000 1.933 156 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 156 A C 2.552 180.120 177.584 -0.027 0.000 1.175 156 A CA 1.666 53.684 52.037 -0.032 0.000 0.628 156 A CB -0.648 18.324 19.000 -0.047 0.000 0.814 156 A HN 0.395 nan 8.150 nan 0.000 0.444 157 A N 0.107 122.915 122.820 -0.020 0.000 1.877 157 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 157 A C 2.112 179.708 177.584 0.020 0.000 1.186 157 A CA 1.634 53.663 52.037 -0.013 0.000 0.620 157 A CB -0.657 18.326 19.000 -0.028 0.000 0.822 157 A HN 0.488 nan 8.150 nan 0.000 0.443 158 I N -0.293 120.313 120.570 0.059 0.000 2.179 158 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 158 I C 2.367 178.565 176.117 0.135 0.000 1.088 158 I CA 1.246 62.633 61.300 0.144 0.000 1.357 158 I CB -0.375 37.782 38.000 0.261 0.000 1.051 158 I HN 0.278 nan 8.210 nan 0.000 0.409 159 L N 0.361 121.613 121.223 0.047 0.000 2.127 159 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 159 L C 2.337 179.158 176.870 -0.081 0.000 1.089 159 L CA 1.331 56.090 54.840 -0.136 0.000 0.757 159 L CB -0.551 41.366 42.059 -0.236 0.000 0.899 159 L HN 0.291 nan 8.230 nan 0.000 0.434 160 A N -0.696 122.102 122.820 -0.037 0.000 2.308 160 A HA 0.366 4.686 4.320 -0.000 0.000 0.217 160 A C 1.474 179.054 177.584 -0.008 0.000 1.216 160 A CA 0.451 52.468 52.037 -0.033 0.000 0.864 160 A CB -0.217 18.760 19.000 -0.038 0.000 0.902 160 A HN 0.413 nan 8.150 nan 0.000 0.499 161 G N -0.170 108.640 108.800 0.016 0.000 2.372 161 G HA2 0.094 4.054 3.960 -0.000 0.000 0.297 161 G HA3 0.094 4.054 3.960 -0.000 0.000 0.297 161 G C 0.328 175.238 174.900 0.016 0.000 1.005 161 G CA 0.418 45.535 45.100 0.028 0.000 1.173 161 G HN 1.503 nan 8.290 nan 0.000 0.511 162 A N -0.209 122.618 122.820 0.011 0.000 2.354 162 A HA 0.644 4.964 4.320 -0.000 0.000 0.269 162 A C 1.161 178.746 177.584 0.002 0.000 1.109 162 A CA 0.258 52.295 52.037 -0.000 0.000 0.800 162 A CB 0.567 19.560 19.000 -0.012 0.000 1.045 162 A HN 0.331 nan 8.150 nan 0.000 0.489 163 D N 0.869 121.267 120.400 -0.003 0.000 2.162 163 D HA 0.031 4.671 4.640 -0.000 0.000 0.205 163 D C 0.058 176.348 176.300 -0.018 0.000 0.964 163 D CA 1.242 55.240 54.000 -0.004 0.000 0.847 163 D CB 0.258 41.056 40.800 -0.004 0.000 0.988 163 D HN 0.571 nan 8.370 nan 0.000 0.480 164 K N 0.373 120.755 120.400 -0.029 0.000 2.375 164 K HA 0.506 4.826 4.320 -0.000 0.000 0.249 164 K C -1.172 175.406 176.600 -0.037 0.000 0.942 164 K CA -0.917 55.347 56.287 -0.038 0.000 0.806 164 K CB 2.961 35.430 32.500 -0.051 0.000 1.227 164 K HN -0.137 nan 8.250 nan 0.000 0.430 165 L N 2.879 124.078 121.223 -0.040 0.000 2.333 165 L HA 0.468 4.808 4.340 -0.000 0.000 0.280 165 L C -1.677 175.171 176.870 -0.035 0.000 1.004 165 L CA -0.814 54.000 54.840 -0.042 0.000 0.820 165 L CB 1.414 43.439 42.059 -0.057 0.000 1.247 165 L HN 0.563 nan 8.230 nan 0.000 0.416 166 L N 6.359 127.564 121.223 -0.030 0.000 2.318 166 L HA 0.517 4.857 4.340 -0.000 0.000 0.277 166 L C -1.351 175.513 176.870 -0.011 0.000 1.008 166 L CA -0.202 54.628 54.840 -0.017 0.000 0.846 166 L CB 1.094 43.144 42.059 -0.016 0.000 1.220 166 L HN 0.591 nan 8.230 nan 0.000 0.423 167 L N 6.649 127.868 121.223 -0.006 0.000 2.302 167 L HA 0.346 4.686 4.340 -0.000 0.000 0.285 167 L C -0.335 176.547 176.870 0.020 0.000 1.090 167 L CA -0.325 54.515 54.840 -0.000 0.000 0.866 167 L CB 0.324 42.374 42.059 -0.015 0.000 1.244 167 L HN 0.507 nan 8.230 nan 0.000 0.435 168 L N 2.820 124.060 121.223 0.027 0.000 2.380 168 L HA 0.427 4.767 4.340 -0.000 0.000 0.273 168 L C 0.517 177.415 176.870 0.047 0.000 1.138 168 L CA 0.338 55.202 54.840 0.039 0.000 0.832 168 L CB 1.324 43.412 42.059 0.049 0.000 1.124 168 L HN 0.529 nan 8.230 nan 0.000 0.454 169 T N -0.919 113.666 114.554 0.050 0.000 2.778 169 T HA 0.207 4.557 4.350 -0.000 0.000 0.293 169 T C -0.147 174.589 174.700 0.060 0.000 1.144 169 T CA -0.429 61.703 62.100 0.054 0.000 1.010 169 T CB 1.517 70.417 68.868 0.054 0.000 1.325 169 T HN 0.742 nan 8.240 nan 0.000 0.515 170 D N 0.390 120.825 120.400 0.059 0.000 2.340 170 D HA 0.142 4.782 4.640 -0.000 0.000 0.220 170 D C 0.588 176.926 176.300 0.063 0.000 1.039 170 D CA 0.132 54.167 54.000 0.059 0.000 0.866 170 D CB 0.122 40.952 40.800 0.050 0.000 0.913 170 D HN 0.548 nan 8.370 nan 0.000 0.523 171 Q N -1.075 118.771 119.800 0.077 0.000 2.544 171 Q HA 0.350 4.690 4.340 -0.000 0.000 0.291 171 Q C 0.050 176.129 176.000 0.132 0.000 1.068 171 Q CA -0.974 54.894 55.803 0.107 0.000 0.785 171 Q CB 1.369 30.180 28.738 0.121 0.000 1.481 171 Q HN -0.192 nan 8.270 nan 0.000 0.430 172 K N -0.118 120.399 120.400 0.195 0.000 2.211 172 K HA 0.063 4.383 4.320 -0.000 0.000 0.204 172 K C 0.594 177.215 176.600 0.035 0.000 1.047 172 K CA 1.936 58.301 56.287 0.129 0.000 0.935 172 K CB -0.212 32.397 32.500 0.183 0.000 0.728 172 K HN 0.804 nan 8.250 nan 0.000 0.452 173 G N -1.571 107.273 108.800 0.073 0.000 2.368 173 G HA2 0.038 3.998 3.960 -0.000 0.000 0.269 173 G HA3 0.038 3.998 3.960 -0.000 0.000 0.269 173 G C -1.983 172.939 174.900 0.037 0.000 1.291 173 G CA -0.688 44.410 45.100 -0.004 0.000 0.903 173 G HN 0.004 nan 8.290 nan 0.000 0.483 174 L N 1.802 123.012 121.223 -0.022 0.000 2.295 174 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 174 L C -0.575 176.265 176.870 -0.049 0.000 1.079 174 L CA -0.386 54.481 54.840 0.045 0.000 0.830 174 L CB -0.350 41.760 42.059 0.084 0.000 1.200 174 L HN 0.549 nan 8.230 nan 0.000 0.438 175 Y N 2.396 122.700 120.300 0.008 0.000 2.340 175 Y HA 0.176 4.726 4.550 -0.000 0.000 0.327 175 Y C 1.979 177.880 175.900 0.001 0.000 1.321 175 Y CA 0.032 58.132 58.100 -0.001 0.000 1.433 175 Y CB 0.792 39.254 38.460 0.004 0.000 1.373 175 Y HN 0.692 nan 8.280 nan 0.000 0.538 176 T N -1.617 113.042 114.554 0.175 0.000 2.634 176 T HA -0.046 4.304 4.350 -0.000 0.000 0.243 176 T C 1.685 176.439 174.700 0.089 0.000 1.121 176 T CA 1.031 63.188 62.100 0.095 0.000 1.315 176 T CB -0.895 68.015 68.868 0.070 0.000 0.944 176 T HN 0.632 nan 8.240 nan 0.000 0.402 177 A N 1.549 124.415 122.820 0.076 0.000 1.865 177 A HA 0.463 4.783 4.320 -0.000 0.000 0.216 177 A C 0.607 178.216 177.584 0.041 0.000 1.315 177 A CA 0.999 53.065 52.037 0.049 0.000 0.605 177 A CB -0.644 18.374 19.000 0.030 0.000 0.984 177 A HN 0.681 nan 8.150 nan 0.000 0.470 178 D N -3.537 116.870 120.400 0.011 0.000 2.787 178 D HA 0.325 4.965 4.640 -0.000 0.000 0.215 178 D C -2.474 173.748 176.300 -0.131 0.000 1.246 178 D CA -0.783 53.180 54.000 -0.062 0.000 0.798 178 D CB 1.659 42.427 40.800 -0.052 0.000 1.649 178 D HN -0.058 nan 8.370 nan 0.000 0.507 179 P HA -0.085 nan 4.420 nan 0.000 0.219 179 P C 1.301 178.498 177.300 -0.172 0.000 1.150 179 P CA 0.606 63.521 63.100 -0.308 0.000 0.814 179 P CB 0.473 31.790 31.700 -0.640 0.000 0.787 180 R N 0.104 120.507 120.500 -0.161 0.000 2.061 180 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 180 R C 2.558 178.821 176.300 -0.062 0.000 1.140 180 R CA 1.390 57.434 56.100 -0.095 0.000 0.940 180 R CB -1.228 29.022 30.300 -0.083 0.000 0.839 180 R HN 0.196 nan 8.270 nan 0.000 0.429 181 S N 1.341 117.008 115.700 -0.055 0.000 2.361 181 S HA -0.058 4.412 4.470 -0.000 0.000 0.214 181 S C 0.840 175.424 174.600 -0.026 0.000 1.034 181 S CA 0.823 59.004 58.200 -0.033 0.000 1.025 181 S CB -0.319 62.866 63.200 -0.024 0.000 0.996 181 S HN 0.336 nan 8.310 nan 0.000 0.422 182 N N 2.434 121.120 118.700 -0.023 0.000 2.430 182 N HA 0.174 4.914 4.740 -0.000 0.000 0.265 182 N C -2.174 173.327 175.510 -0.016 0.000 1.100 182 N CA -1.255 51.788 53.050 -0.012 0.000 0.961 182 N CB 1.230 39.717 38.487 0.001 0.000 1.075 182 N HN 0.243 nan 8.380 nan 0.000 0.478 183 P HA -0.059 nan 4.420 nan 0.000 0.245 183 P C 0.541 177.841 177.300 0.000 0.000 1.212 183 P CA 0.888 63.981 63.100 -0.012 0.000 0.774 183 P CB 0.582 32.277 31.700 -0.008 0.000 0.999 184 Q N -0.865 118.942 119.800 0.011 0.000 2.532 184 Q HA 0.170 4.510 4.340 -0.000 0.000 0.247 184 Q C 1.013 177.044 176.000 0.053 0.000 0.872 184 Q CA 0.217 56.037 55.803 0.027 0.000 0.963 184 Q CB -1.046 27.707 28.738 0.024 0.000 1.159 184 Q HN 0.011 nan 8.270 nan 0.000 0.598 185 A N 2.764 125.615 122.820 0.051 0.000 1.971 185 A HA -0.194 4.126 4.320 -0.000 0.000 0.336 185 A C -0.084 177.618 177.584 0.196 0.000 0.828 185 A CA 0.866 52.958 52.037 0.092 0.000 1.494 185 A CB -0.928 18.112 19.000 0.066 0.000 0.631 185 A HN 0.427 nan 8.150 nan 0.000 0.239 186 E N 0.279 120.573 120.200 0.157 0.000 2.369 186 E HA 0.390 4.740 4.350 -0.000 0.000 0.255 186 E C 0.051 176.696 176.600 0.074 0.000 1.172 186 E CA -0.824 55.662 56.400 0.142 0.000 0.932 186 E CB 0.612 30.339 29.700 0.044 0.000 1.040 186 E HN 0.642 nan 8.360 nan 0.000 0.454 187 L N 2.102 123.221 121.223 -0.174 0.000 2.319 187 L HA 0.207 4.547 4.340 -0.000 0.000 0.280 187 L C -0.699 176.006 176.870 -0.275 0.000 1.099 187 L CA 0.395 54.917 54.840 -0.530 0.000 0.828 187 L CB 0.403 42.130 42.059 -0.553 0.000 1.150 187 L HN 0.385 nan 8.230 nan 0.000 0.442 188 I N 6.341 126.752 120.570 -0.265 0.000 2.329 188 I HA 0.053 4.223 4.170 -0.000 0.000 0.295 188 I C 1.218 177.199 176.117 -0.226 0.000 1.109 188 I CA -0.012 61.171 61.300 -0.194 0.000 1.297 188 I CB 0.273 38.166 38.000 -0.179 0.000 1.433 188 I HN 0.756 nan 8.210 nan 0.000 0.509 189 K N 3.301 123.600 120.400 -0.169 0.000 2.057 189 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 189 K C 0.098 176.590 176.600 -0.181 0.000 1.049 189 K CA 1.124 57.320 56.287 -0.151 0.000 0.931 189 K CB 0.214 32.662 32.500 -0.085 0.000 0.714 189 K HN 0.596 nan 8.250 nan 0.000 0.440 190 D N -0.656 119.635 120.400 -0.182 0.000 2.732 190 D HA 0.301 4.941 4.640 -0.000 0.000 0.229 190 D C -1.264 174.802 176.300 -0.390 0.000 1.152 190 D CA -0.442 53.415 54.000 -0.239 0.000 0.854 190 D CB 2.773 43.535 40.800 -0.063 0.000 1.590 190 D HN -0.272 nan 8.370 nan 0.000 0.468 191 V N 1.600 121.166 119.914 -0.579 0.000 2.789 191 V HA 0.354 4.474 4.120 -0.000 0.000 0.311 191 V C -1.389 174.312 176.094 -0.656 0.000 1.073 191 V CA -0.701 61.293 62.300 -0.510 0.000 0.921 191 V CB 2.070 33.552 31.823 -0.569 0.000 1.009 191 V HN 0.476 nan 8.190 nan 0.000 0.426 192 Y N 2.009 122.314 120.300 0.008 0.000 2.749 192 Y HA 0.640 5.190 4.550 -0.000 0.000 0.343 192 Y C 0.741 176.670 175.900 0.048 0.000 1.015 192 Y CA -0.067 58.042 58.100 0.015 0.000 1.270 192 Y CB 1.693 40.116 38.460 -0.062 0.000 1.097 192 Y HN 0.977 nan 8.280 nan 0.000 0.571 193 G N 2.241 111.140 108.800 0.166 0.000 3.137 193 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 193 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 193 G C -0.991 173.989 174.900 0.134 0.000 0.988 193 G CA -1.155 44.028 45.100 0.137 0.000 0.789 193 G HN 0.435 nan 8.290 nan 0.000 0.544 194 I N 3.610 124.256 120.570 0.126 0.000 2.452 194 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 194 I C 0.693 176.854 176.117 0.073 0.000 1.079 194 I CA -0.165 61.205 61.300 0.116 0.000 1.387 194 I CB 0.932 38.973 38.000 0.068 0.000 1.404 194 I HN 0.622 nan 8.210 nan 0.000 0.522 195 D N 4.361 124.803 120.400 0.071 0.000 2.414 195 D HA 0.225 4.865 4.640 -0.000 0.000 0.241 195 D C 0.104 176.430 176.300 0.043 0.000 1.008 195 D CA -0.570 53.460 54.000 0.050 0.000 1.001 195 D CB 1.157 41.987 40.800 0.049 0.000 1.277 195 D HN 0.311 nan 8.370 nan 0.000 0.538 196 D N 0.322 120.741 120.400 0.032 0.000 2.149 196 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 196 D C 1.892 178.210 176.300 0.030 0.000 0.990 196 D CA 1.715 55.731 54.000 0.027 0.000 0.839 196 D CB -0.239 40.573 40.800 0.021 0.000 0.948 196 D HN 0.588 nan 8.370 nan 0.000 0.460 197 A N 0.405 123.244 122.820 0.031 0.000 2.019 197 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 197 A C 2.209 179.816 177.584 0.039 0.000 1.164 197 A CA 0.872 52.927 52.037 0.031 0.000 0.644 197 A CB -0.470 18.547 19.000 0.029 0.000 0.805 197 A HN 0.163 nan 8.150 nan 0.000 0.449 198 L N -0.915 120.337 121.223 0.049 0.000 2.209 198 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 198 L C 2.412 179.322 176.870 0.066 0.000 1.094 198 L CA 1.077 55.955 54.840 0.064 0.000 0.790 198 L CB -0.208 41.904 42.059 0.088 0.000 0.932 198 L HN 0.270 nan 8.230 nan 0.000 0.447 199 R N -0.824 119.706 120.500 0.051 0.000 2.316 199 R HA 0.022 4.362 4.340 -0.000 0.000 0.202 199 R C 2.076 178.396 176.300 0.033 0.000 1.029 199 R CA 0.675 56.798 56.100 0.038 0.000 1.018 199 R CB -0.340 29.975 30.300 0.024 0.000 0.888 199 R HN 0.322 nan 8.270 nan 0.000 0.471 200 A N 1.119 123.960 122.820 0.034 0.000 2.067 200 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 200 A C 1.155 178.760 177.584 0.034 0.000 1.158 200 A CA 0.855 52.910 52.037 0.030 0.000 0.661 200 A CB -0.114 18.903 19.000 0.028 0.000 0.801 200 A HN 0.108 nan 8.150 nan 0.000 0.452 215 S N -0.250 115.456 115.700 0.009 0.000 2.356 215 S HA -0.142 4.328 4.470 -0.000 0.000 0.223 215 S C 1.736 176.321 174.600 -0.025 0.000 1.032 215 S CA 2.622 60.821 58.200 -0.002 0.000 1.005 215 S CB -0.321 62.881 63.200 0.004 0.000 0.867 215 S HN 0.719 nan 8.310 nan 0.000 0.449 216 T N -0.472 114.066 114.554 -0.026 0.000 2.867 216 T HA 0.048 4.398 4.350 -0.000 0.000 0.268 216 T C 1.651 176.307 174.700 -0.074 0.000 1.057 216 T CA 0.994 63.069 62.100 -0.043 0.000 1.136 216 T CB -0.363 68.488 68.868 -0.027 0.000 0.874 216 T HN 0.386 nan 8.240 nan 0.000 0.466 217 K N 0.814 121.172 120.400 -0.070 0.000 2.148 217 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 217 K C 2.204 178.672 176.600 -0.220 0.000 1.050 217 K CA 0.882 57.101 56.287 -0.113 0.000 0.942 217 K CB -0.357 32.107 32.500 -0.060 0.000 0.724 217 K HN 0.339 nan 8.250 nan 0.000 0.446 218 L N 0.866 121.979 121.223 -0.184 0.000 2.072 218 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 218 L C 2.496 179.221 176.870 -0.242 0.000 1.079 218 L CA 1.241 55.929 54.840 -0.254 0.000 0.752 218 L CB -0.377 41.625 42.059 -0.095 0.000 0.906 218 L HN 0.226 nan 8.230 nan 0.000 0.436 219 Q N -0.165 119.538 119.800 -0.161 0.000 2.077 219 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 219 Q C 2.417 178.293 176.000 -0.208 0.000 0.989 219 Q CA 1.874 57.585 55.803 -0.153 0.000 0.853 219 Q CB -0.310 28.363 28.738 -0.108 0.000 0.907 219 Q HN 0.576 nan 8.270 nan 0.000 0.418 220 A N 0.943 123.638 122.820 -0.208 0.000 1.902 220 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 220 A C 2.292 179.709 177.584 -0.277 0.000 1.181 220 A CA 1.600 53.506 52.037 -0.219 0.000 0.623 220 A CB -0.811 18.087 19.000 -0.171 0.000 0.818 220 A HN 0.417 nan 8.150 nan 0.000 0.443 221 A N -0.071 122.525 122.820 -0.373 0.000 1.877 221 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 221 A C 1.919 179.299 177.584 -0.340 0.000 1.186 221 A CA 2.161 53.908 52.037 -0.483 0.000 0.620 221 A CB -0.737 17.610 19.000 -1.088 0.000 0.822 221 A HN 0.492 nan 8.150 nan 0.000 0.443 222 D N -0.255 119.964 120.400 -0.302 0.000 2.106 222 D HA -0.140 4.500 4.640 -0.000 0.000 0.191 222 D C 1.954 178.116 176.300 -0.230 0.000 0.997 222 D CA 1.746 55.630 54.000 -0.193 0.000 0.834 222 D CB -0.305 40.406 40.800 -0.148 0.000 0.956 222 D HN 0.148 nan 8.370 nan 0.000 0.448 223 V N 0.948 120.650 119.914 -0.353 0.000 2.295 223 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 223 V C 2.644 178.448 176.094 -0.484 0.000 1.049 223 V CA 1.980 63.890 62.300 -0.651 0.000 1.024 223 V CB -1.015 30.344 31.823 -0.773 0.000 0.648 223 V HN 0.320 nan 8.190 nan 0.000 0.447 224 A N -1.023 121.613 122.820 -0.307 0.000 1.883 224 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 224 A C 2.348 179.870 177.584 -0.104 0.000 1.186 224 A CA 2.342 54.271 52.037 -0.180 0.000 0.624 224 A CB -1.210 17.702 19.000 -0.146 0.000 0.822 224 A HN 0.602 nan 8.150 nan 0.000 0.444 225 C N -1.053 118.190 119.300 -0.094 0.000 2.425 225 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 225 C C 2.837 177.836 174.990 0.015 0.000 1.280 225 C CA 1.100 60.108 59.018 -0.017 0.000 1.744 225 C CB -1.344 26.402 27.740 0.011 0.000 1.989 225 C HN 0.586 nan 8.230 nan 0.000 0.491 226 R N 0.804 121.305 120.500 0.001 0.000 2.148 226 R HA 0.014 4.354 4.340 -0.000 0.000 0.223 226 R C 2.039 178.415 176.300 0.127 0.000 1.088 226 R CA 1.237 57.386 56.100 0.082 0.000 0.985 226 R CB -0.272 30.120 30.300 0.152 0.000 0.880 226 R HN 0.490 nan 8.270 nan 0.000 0.451 227 A N 0.546 123.426 122.820 0.101 0.000 2.238 227 A HA 0.233 4.553 4.320 -0.000 0.000 0.208 227 A C 0.976 178.606 177.584 0.077 0.000 1.177 227 A CA 0.574 52.686 52.037 0.126 0.000 0.804 227 A CB -0.044 19.033 19.000 0.128 0.000 0.823 227 A HN 0.379 nan 8.150 nan 0.000 0.482 228 G N -0.196 108.638 108.800 0.056 0.000 2.401 228 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.283 228 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.283 228 G C -0.352 174.569 174.900 0.035 0.000 1.117 228 G CA 0.241 45.371 45.100 0.051 0.000 1.051 228 G HN 0.596 nan 8.290 nan 0.000 0.510 229 I N 0.327 120.908 120.570 0.017 0.000 2.497 229 I HA 0.203 4.373 4.170 -0.000 0.000 0.284 229 I C -0.587 175.525 176.117 -0.009 0.000 1.060 229 I CA -1.098 60.203 61.300 0.001 0.000 1.071 229 I CB 1.641 39.633 38.000 -0.014 0.000 1.216 229 I HN -0.045 nan 8.210 nan 0.000 0.442 230 D N 3.836 124.229 120.400 -0.012 0.000 2.531 230 D HA 0.108 4.748 4.640 -0.000 0.000 0.239 230 D C 0.182 176.462 176.300 -0.032 0.000 1.144 230 D CA 1.063 55.043 54.000 -0.034 0.000 0.869 230 D CB 0.832 41.592 40.800 -0.068 0.000 1.160 230 D HN 0.455 nan 8.370 nan 0.000 0.484 231 T N 1.947 116.497 114.554 -0.006 0.000 2.886 231 T HA 0.661 5.011 4.350 -0.000 0.000 0.292 231 T C -1.003 173.753 174.700 0.092 0.000 1.012 231 T CA -0.757 61.344 62.100 0.003 0.000 0.982 231 T CB 0.438 69.267 68.868 -0.064 0.000 1.018 231 T HN 0.147 nan 8.240 nan 0.000 0.451 232 I N 4.988 125.591 120.570 0.055 0.000 2.498 232 I HA 0.513 4.683 4.170 -0.000 0.000 0.290 232 I C -0.410 175.756 176.117 0.082 0.000 1.032 232 I CA -0.606 60.738 61.300 0.073 0.000 1.073 232 I CB 2.048 40.046 38.000 -0.003 0.000 1.251 232 I HN 0.620 nan 8.210 nan 0.000 0.426 233 I N 5.597 126.249 120.570 0.136 0.000 2.312 233 I HA 0.753 4.923 4.170 -0.000 0.000 0.290 233 I C 0.145 176.290 176.117 0.046 0.000 1.008 233 I CA -0.187 61.172 61.300 0.099 0.000 1.226 233 I CB 1.098 39.197 38.000 0.165 0.000 1.371 233 I HN 0.716 nan 8.210 nan 0.000 0.468 234 A N 4.887 127.726 122.820 0.031 0.000 2.532 234 A HA 0.922 5.242 4.320 -0.000 0.000 0.290 234 A C -0.857 176.745 177.584 0.030 0.000 1.143 234 A CA -0.736 51.311 52.037 0.016 0.000 0.728 234 A CB 1.507 20.508 19.000 0.002 0.000 1.317 234 A HN 0.699 nan 8.150 nan 0.000 0.414 235 A N -0.142 122.695 122.820 0.028 0.000 2.320 235 A HA 0.528 4.848 4.320 -0.000 0.000 0.287 235 A C 1.267 178.869 177.584 0.029 0.000 1.181 235 A CA 0.150 52.210 52.037 0.038 0.000 0.831 235 A CB 0.063 19.089 19.000 0.043 0.000 1.102 235 A HN 1.886 nan 8.150 nan 0.000 0.513 236 G N 1.128 109.952 108.800 0.039 0.000 2.448 236 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 236 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 236 G C 1.450 176.358 174.900 0.013 0.000 1.127 236 G CA 1.400 46.522 45.100 0.037 0.000 0.766 236 G HN 1.220 nan 8.290 nan 0.000 0.552 237 S N -0.942 114.764 115.700 0.009 0.000 2.575 237 S HA 0.226 4.696 4.470 -0.000 0.000 0.215 237 S C 0.847 175.432 174.600 -0.026 0.000 0.966 237 S CA -0.202 57.981 58.200 -0.029 0.000 0.911 237 S CB 0.090 63.280 63.200 -0.017 0.000 0.780 237 S HN 0.269 nan 8.310 nan 0.000 0.514 238 K N 3.004 123.398 120.400 -0.010 0.000 2.383 238 K HA 0.245 4.565 4.320 -0.000 0.000 0.286 238 K C -2.750 173.837 176.600 -0.021 0.000 1.051 238 K CA -2.017 54.264 56.287 -0.011 0.000 0.974 238 K CB 0.301 32.799 32.500 -0.004 0.000 0.968 238 K HN 0.131 nan 8.250 nan 0.000 0.475 239 P HA 0.023 nan 4.420 nan 0.000 0.268 239 P C 0.163 177.450 177.300 -0.022 0.000 1.204 239 P CA 0.409 63.492 63.100 -0.028 0.000 0.768 239 P CB 0.788 32.473 31.700 -0.025 0.000 0.842 240 G N 1.757 110.542 108.800 -0.024 0.000 2.168 240 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 240 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 240 G C 0.970 175.858 174.900 -0.020 0.000 0.997 240 G CA 0.234 45.322 45.100 -0.020 0.000 0.708 240 G HN 0.512 nan 8.290 nan 0.000 0.520 241 V N 0.514 120.416 119.914 -0.019 0.000 2.287 241 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 241 V C 2.670 178.752 176.094 -0.020 0.000 1.053 241 V CA 2.744 65.033 62.300 -0.017 0.000 1.027 241 V CB -0.315 31.501 31.823 -0.011 0.000 0.646 241 V HN 0.590 nan 8.190 nan 0.000 0.447 242 I N 0.327 120.887 120.570 -0.018 0.000 2.179 242 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 242 I C 2.636 178.732 176.117 -0.034 0.000 1.088 242 I CA 1.596 62.883 61.300 -0.021 0.000 1.357 242 I CB -1.205 36.790 38.000 -0.008 0.000 1.051 242 I HN 0.444 nan 8.210 nan 0.000 0.409 243 G N 0.595 109.377 108.800 -0.029 0.000 2.418 243 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 243 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 243 G C 1.285 176.163 174.900 -0.037 0.000 1.158 243 G CA 0.841 45.922 45.100 -0.031 0.000 0.771 243 G HN 0.291 nan 8.290 nan 0.000 0.545 244 D N 0.384 120.766 120.400 -0.031 0.000 2.092 244 D HA -0.113 4.527 4.640 -0.000 0.000 0.193 244 D C 2.786 179.061 176.300 -0.043 0.000 0.994 244 D CA 1.043 55.024 54.000 -0.031 0.000 0.828 244 D CB -0.602 40.182 40.800 -0.027 0.000 0.963 244 D HN 0.156 nan 8.370 nan 0.000 0.450 245 V N 1.142 121.028 119.914 -0.047 0.000 2.380 245 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 245 V C 2.399 178.449 176.094 -0.073 0.000 1.063 245 V CA 1.470 63.736 62.300 -0.056 0.000 1.055 245 V CB -0.382 31.411 31.823 -0.050 0.000 0.657 245 V HN 0.142 nan 8.190 nan 0.000 0.455 246 M N -0.048 119.497 119.600 -0.092 0.000 2.175 246 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 246 M C 1.888 178.124 176.300 -0.107 0.000 1.063 246 M CA 1.697 56.911 55.300 -0.144 0.000 1.119 246 M CB -0.542 31.918 32.600 -0.235 0.000 1.377 246 M HN 0.339 nan 8.290 nan 0.000 0.415 247 E N -0.731 119.429 120.200 -0.066 0.000 2.516 247 E HA 0.096 4.446 4.350 -0.000 0.000 0.199 247 E C 0.959 177.541 176.600 -0.030 0.000 1.069 247 E CA 0.503 56.882 56.400 -0.035 0.000 0.876 247 E CB -0.255 29.434 29.700 -0.019 0.000 0.843 247 E HN 0.749 nan 8.360 nan 0.000 0.530 248 G N 1.829 110.603 108.800 -0.043 0.000 2.153 248 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.252 248 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.252 248 G C 0.254 175.133 174.900 -0.034 0.000 0.994 248 G CA 0.005 45.081 45.100 -0.041 0.000 0.698 248 G HN 0.238 nan 8.290 nan 0.000 0.521 249 I N 1.508 122.059 120.570 -0.032 0.000 2.556 249 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 249 I C 1.339 177.435 176.117 -0.035 0.000 1.114 249 I CA 0.141 61.425 61.300 -0.027 0.000 1.418 249 I CB 1.282 39.268 38.000 -0.022 0.000 1.394 249 I HN 0.182 nan 8.210 nan 0.000 0.552 250 S N 4.981 120.661 115.700 -0.033 0.000 2.555 250 S HA 0.076 4.546 4.470 -0.000 0.000 0.293 250 S C 0.571 175.145 174.600 -0.043 0.000 1.248 250 S CA -0.163 58.012 58.200 -0.043 0.000 1.096 250 S CB 0.403 63.582 63.200 -0.035 0.000 0.881 250 S HN 0.522 nan 8.310 nan 0.000 0.498 251 V N 4.221 124.105 119.914 -0.051 0.000 3.368 251 V HA 0.434 4.554 4.120 -0.000 0.000 0.255 251 V C 1.079 177.142 176.094 -0.052 0.000 1.466 251 V CA 1.048 63.322 62.300 -0.043 0.000 1.095 251 V CB 0.499 32.300 31.823 -0.036 0.000 0.899 251 V HN 0.916 nan 8.190 nan 0.000 0.440 252 G N -0.574 108.184 108.800 -0.070 0.000 3.319 252 G HA2 0.311 4.271 3.960 -0.000 0.000 0.158 252 G HA3 0.311 4.271 3.960 -0.000 0.000 0.158 252 G C -0.684 174.137 174.900 -0.132 0.000 1.205 252 G CA 0.427 45.474 45.100 -0.089 0.000 1.252 252 G HN 0.055 nan 8.290 nan 0.000 0.668 253 T N 1.466 115.942 114.554 -0.131 0.000 2.758 253 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 253 T C -1.078 173.495 174.700 -0.212 0.000 0.981 253 T CA -0.098 61.870 62.100 -0.221 0.000 0.965 253 T CB 1.565 70.287 68.868 -0.244 0.000 0.927 253 T HN 0.424 nan 8.240 nan 0.000 0.448 254 L N 4.835 125.882 121.223 -0.294 0.000 2.280 254 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 254 L C -1.322 175.317 176.870 -0.385 0.000 1.023 254 L CA -0.726 53.953 54.840 -0.268 0.000 0.819 254 L CB -0.107 41.769 42.059 -0.305 0.000 1.212 254 L HN 0.514 nan 8.230 nan 0.000 0.420 255 F N 4.659 124.500 119.950 -0.182 0.000 2.413 255 F HA 0.344 4.871 4.527 -0.000 0.000 0.359 255 F C 0.972 176.675 175.800 -0.162 0.000 1.122 255 F CA -0.312 57.599 58.000 -0.148 0.000 1.160 255 F CB 0.200 39.140 39.000 -0.101 0.000 1.146 255 F HN 0.420 nan 8.300 nan 0.000 0.514 256 H N 2.064 121.073 119.070 -0.102 0.000 2.732 256 H HA 0.337 4.893 4.556 -0.000 0.000 0.351 256 H C 0.166 175.518 175.328 0.040 0.000 1.090 256 H CA -0.373 55.648 56.048 -0.045 0.000 1.431 256 H CB 1.187 30.911 29.762 -0.064 0.000 1.447 256 H HN 0.737 nan 8.280 nan 0.000 0.582 257 A N 3.270 126.174 122.820 0.139 0.000 2.407 257 A HA 0.029 4.349 4.320 -0.000 0.000 0.248 257 A C 0.561 178.223 177.584 0.130 0.000 1.082 257 A CA -0.404 51.696 52.037 0.104 0.000 0.785 257 A CB 0.218 19.259 19.000 0.069 0.000 1.020 257 A HN 0.833 nan 8.150 nan 0.000 0.489 258 Q N 1.444 121.304 119.800 0.101 0.000 2.300 258 Q HA 0.277 4.617 4.340 -0.000 0.000 0.280 258 Q C 1.265 177.317 176.000 0.086 0.000 1.033 258 Q CA 0.282 56.143 55.803 0.096 0.000 0.903 258 Q CB 0.649 29.433 28.738 0.078 0.000 1.195 258 Q HN 0.885 nan 8.270 nan 0.000 0.386 259 A N 3.665 126.534 122.820 0.083 0.000 1.881 259 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 259 A C 1.295 178.911 177.584 0.053 0.000 1.215 259 A CA 2.197 54.273 52.037 0.065 0.000 0.648 259 A CB -0.524 18.505 19.000 0.049 0.000 0.832 259 A HN 0.725 nan 8.150 nan 0.000 0.455 260 T N 1.030 115.613 114.554 0.048 0.000 2.963 260 T HA 0.516 4.866 4.350 -0.000 0.000 0.343 260 T C -2.640 172.088 174.700 0.047 0.000 1.146 260 T CA -2.193 59.932 62.100 0.042 0.000 1.016 260 T CB 1.053 69.941 68.868 0.032 0.000 1.046 260 T HN 0.220 nan 8.240 nan 0.000 0.496 261 P HA 0.233 nan 4.420 nan 0.000 0.274 261 P C 0.082 177.416 177.300 0.056 0.000 1.256 261 P CA -0.789 62.348 63.100 0.061 0.000 0.795 261 P CB 0.808 32.547 31.700 0.064 0.000 1.038 262 L N 0.875 122.140 121.223 0.070 0.000 2.455 262 L HA 0.067 4.407 4.340 -0.000 0.000 0.272 262 L C 0.193 177.082 176.870 0.032 0.000 1.174 262 L CA -0.250 54.617 54.840 0.044 0.000 0.869 262 L CB -0.295 41.796 42.059 0.053 0.000 1.130 262 L HN 0.279 nan 8.230 nan 0.000 0.474 263 E N 3.692 123.898 120.200 0.009 0.000 3.197 263 E HA -0.214 4.136 4.350 -0.000 0.000 0.251 263 E C 0.839 177.452 176.600 0.021 0.000 0.912 263 E CA 0.508 56.915 56.400 0.013 0.000 0.960 263 E CB 0.070 29.769 29.700 -0.001 0.000 0.897 263 E HN 0.615 nan 8.360 nan 0.000 0.550 264 N N 3.461 122.189 118.700 0.047 0.000 2.132 264 N HA -0.282 4.458 4.740 -0.000 0.000 0.191 264 N C 1.598 177.153 175.510 0.075 0.000 1.015 264 N CA 1.421 54.514 53.050 0.073 0.000 0.864 264 N CB 0.055 38.590 38.487 0.080 0.000 1.006 264 N HN 0.415 nan 8.380 nan 0.000 0.430 265 R N 1.018 121.553 120.500 0.060 0.000 2.178 265 R HA -0.197 4.143 4.340 -0.000 0.000 0.257 265 R C 0.642 177.008 176.300 0.109 0.000 1.163 265 R CA 2.067 58.210 56.100 0.070 0.000 0.981 265 R CB -0.216 30.109 30.300 0.042 0.000 0.878 265 R HN 0.595 nan 8.270 nan 0.000 0.454 266 K N -1.640 118.773 120.400 0.021 0.000 2.536 266 K HA 0.197 4.517 4.320 -0.000 0.000 0.203 266 K C 1.097 177.484 176.600 -0.355 0.000 1.063 266 K CA -0.368 55.850 56.287 -0.114 0.000 1.063 266 K CB 0.403 32.794 32.500 -0.181 0.000 0.843 266 K HN -0.060 nan 8.250 nan 0.000 0.521 267 R N 1.003 121.396 120.500 -0.178 0.000 2.148 267 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 267 R C 1.707 177.800 176.300 -0.345 0.000 1.103 267 R CA 1.827 57.824 56.100 -0.172 0.000 0.983 267 R CB -0.210 30.151 30.300 0.101 0.000 0.874 267 R HN 0.555 nan 8.270 nan 0.000 0.451 268 W N 0.790 121.660 121.300 -0.716 0.000 2.350 268 W HA -0.156 4.504 4.660 0.000 0.000 0.289 268 W C 1.100 177.317 176.519 -0.503 0.000 1.215 268 W CA 0.728 57.322 57.345 -1.251 0.000 1.236 268 W CB -0.776 27.896 29.460 -1.312 0.000 1.130 268 W HN 0.027 nan 8.180 nan 0.000 0.541 269 I N 0.407 120.210 120.570 -1.278 0.000 2.454 269 I HA -0.280 3.890 4.170 -0.000 0.000 0.254 269 I C 2.487 178.327 176.117 -0.462 0.000 1.156 269 I CA 1.482 62.105 61.300 -1.129 0.000 1.433 269 I CB -0.800 36.488 38.000 -1.187 0.000 1.082 269 I HN -0.207 nan 8.210 nan 0.000 0.432 270 F N 0.671 120.437 119.950 -0.308 0.000 2.250 270 F HA -0.197 4.330 4.527 -0.000 0.000 0.301 270 F C 2.348 178.120 175.800 -0.046 0.000 1.077 270 F CA 0.998 58.907 58.000 -0.151 0.000 1.348 270 F CB -0.263 38.675 39.000 -0.102 0.000 1.040 270 F HN 0.122 nan 8.300 nan 0.000 0.509 271 G N -0.928 107.986 108.800 0.189 0.000 2.921 271 G HA2 0.346 4.306 3.960 -0.000 0.000 0.213 271 G HA3 0.346 4.306 3.960 -0.000 0.000 0.213 271 G C 0.351 175.361 174.900 0.184 0.000 1.143 271 G CA 0.331 45.561 45.100 0.217 0.000 0.764 271 G HN 0.301 nan 8.290 nan 0.000 0.542 272 A N 1.671 124.574 122.820 0.138 0.000 2.440 272 A HA 0.593 4.913 4.320 -0.000 0.000 0.251 272 A C -2.181 175.454 177.584 0.084 0.000 1.089 272 A CA -1.012 51.106 52.037 0.134 0.000 0.779 272 A CB 0.405 19.470 19.000 0.107 0.000 1.022 272 A HN 0.155 nan 8.150 nan 0.000 0.492 273 P HA 0.323 nan 4.420 nan 0.000 0.285 273 P C -2.798 174.476 177.300 -0.044 0.000 1.259 273 P CA -1.605 61.511 63.100 0.026 0.000 0.794 273 P CB 0.589 32.311 31.700 0.036 0.000 0.940 274 P HA 0.109 nan 4.420 nan 0.000 0.271 274 P C 0.409 177.617 177.300 -0.153 0.000 1.216 274 P CA -0.116 62.846 63.100 -0.229 0.000 0.771 274 P CB 0.658 32.134 31.700 -0.373 0.000 0.864 275 A N 2.582 125.289 122.820 -0.189 0.000 2.123 275 A HA 0.439 4.759 4.320 -0.000 0.000 0.214 275 A C 1.068 178.608 177.584 -0.072 0.000 1.152 275 A CA 1.398 53.376 52.037 -0.100 0.000 0.728 275 A CB -0.543 18.419 19.000 -0.064 0.000 0.814 275 A HN 0.713 nan 8.150 nan 0.000 0.464 276 G N -0.996 107.658 108.800 -0.243 0.000 2.490 276 G HA2 0.512 4.472 3.960 -0.000 0.000 0.308 276 G HA3 0.512 4.472 3.960 -0.000 0.000 0.308 276 G C -1.831 172.965 174.900 -0.175 0.000 1.286 276 G CA -0.212 44.832 45.100 -0.093 0.000 0.825 276 G HN 0.307 nan 8.290 nan 0.000 0.479 277 E N -0.884 119.306 120.200 -0.017 0.000 2.390 277 E HA 0.645 4.995 4.350 -0.000 0.000 0.277 277 E C -1.490 175.141 176.600 0.051 0.000 0.939 277 E CA -0.897 55.484 56.400 -0.031 0.000 0.769 277 E CB 2.790 32.481 29.700 -0.015 0.000 1.251 277 E HN 0.449 nan 8.360 nan 0.000 0.450 278 I N 1.317 121.900 120.570 0.023 0.000 2.498 278 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 278 I C -0.512 175.624 176.117 0.032 0.000 1.032 278 I CA -0.806 60.527 61.300 0.054 0.000 1.073 278 I CB 2.323 40.358 38.000 0.058 0.000 1.251 278 I HN 0.440 nan 8.210 nan 0.000 0.426 279 T N 5.262 119.837 114.554 0.035 0.000 2.837 279 T HA 0.558 4.908 4.350 -0.000 0.000 0.285 279 T C -0.167 174.546 174.700 0.021 0.000 0.984 279 T CA -0.427 61.687 62.100 0.024 0.000 1.049 279 T CB 1.959 70.839 68.868 0.020 0.000 0.947 279 T HN 0.209 nan 8.240 nan 0.000 0.472 280 V N 2.286 122.209 119.914 0.016 0.000 2.962 280 V HA 0.313 4.433 4.120 -0.000 0.000 0.313 280 V C -0.053 176.046 176.094 0.008 0.000 1.099 280 V CA -1.071 61.237 62.300 0.013 0.000 0.971 280 V CB 2.359 34.191 31.823 0.015 0.000 1.028 280 V HN 0.826 nan 8.190 nan 0.000 0.430 281 D N 1.254 121.657 120.400 0.005 0.000 2.383 281 D HA -0.027 4.613 4.640 -0.000 0.000 0.233 281 D C 1.039 177.341 176.300 0.003 0.000 1.233 281 D CA 0.536 54.537 54.000 0.002 0.000 0.881 281 D CB 0.624 41.425 40.800 0.001 0.000 1.212 281 D HN 0.775 nan 8.370 nan 0.000 0.467 282 E N 0.055 120.256 120.200 0.002 0.000 2.152 282 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 282 E C 1.994 178.595 176.600 0.003 0.000 0.983 282 E CA 1.428 57.829 56.400 0.002 0.000 0.818 282 E CB -0.346 29.355 29.700 0.002 0.000 0.758 282 E HN 0.561 nan 8.360 nan 0.000 0.467 283 G N -0.099 108.702 108.800 0.003 0.000 2.422 283 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 283 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 283 G C 1.560 176.462 174.900 0.004 0.000 1.140 283 G CA 0.746 45.847 45.100 0.003 0.000 0.775 283 G HN 0.396 nan 8.290 nan 0.000 0.545 284 A N -0.058 122.764 122.820 0.005 0.000 2.030 284 A HA 0.187 4.507 4.320 -0.000 0.000 0.215 284 A C 2.437 180.023 177.584 0.003 0.000 1.164 284 A CA 1.862 53.902 52.037 0.005 0.000 0.697 284 A CB -0.463 18.542 19.000 0.008 0.000 0.827 284 A HN 0.217 nan 8.150 nan 0.000 0.457 285 T N 0.706 115.263 114.554 0.004 0.000 2.720 285 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 285 T C 2.214 176.915 174.700 0.001 0.000 1.037 285 T CA 1.669 63.771 62.100 0.003 0.000 1.144 285 T CB -0.397 68.474 68.868 0.005 0.000 0.864 285 T HN 0.570 nan 8.240 nan 0.000 0.444 286 A N 1.602 124.423 122.820 0.001 0.000 1.858 286 A HA 0.146 4.466 4.320 -0.000 0.000 0.216 286 A C 2.706 180.289 177.584 -0.002 0.000 1.190 286 A CA 1.924 53.961 52.037 -0.000 0.000 0.617 286 A CB -1.304 17.697 19.000 0.000 0.000 0.827 286 A HN 0.506 nan 8.150 nan 0.000 0.443 287 A N -0.229 122.589 122.820 -0.003 0.000 1.917 287 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 287 A C 2.155 179.732 177.584 -0.011 0.000 1.182 287 A CA 1.751 53.783 52.037 -0.007 0.000 0.633 287 A CB -0.646 18.349 19.000 -0.007 0.000 0.819 287 A HN 0.527 nan 8.150 nan 0.000 0.448 288 I N -0.777 119.787 120.570 -0.010 0.000 2.202 288 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 288 I C 2.419 178.529 176.117 -0.013 0.000 1.091 288 I CA 1.129 62.421 61.300 -0.014 0.000 1.368 288 I CB -0.262 37.732 38.000 -0.010 0.000 1.058 288 I HN 0.294 nan 8.210 nan 0.000 0.410 289 L N -0.075 121.144 121.223 -0.008 0.000 2.049 289 L HA -0.116 4.224 4.340 -0.000 0.000 0.203 289 L C 2.489 179.356 176.870 -0.005 0.000 1.074 289 L CA 1.314 56.150 54.840 -0.006 0.000 0.749 289 L CB -0.581 41.476 42.059 -0.002 0.000 0.907 289 L HN 0.188 nan 8.230 nan 0.000 0.439 290 E N 0.349 120.547 120.200 -0.004 0.000 2.016 290 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 290 E C 2.008 178.606 176.600 -0.004 0.000 0.985 290 E CA 1.011 57.409 56.400 -0.003 0.000 0.802 290 E CB 0.047 29.745 29.700 -0.002 0.000 0.762 290 E HN 0.378 nan 8.360 nan 0.000 0.448 291 R N -0.313 120.183 120.500 -0.006 0.000 2.334 291 R HA 0.153 4.493 4.340 -0.000 0.000 0.216 291 R C 0.696 176.989 176.300 -0.012 0.000 0.905 291 R CA 0.428 56.523 56.100 -0.008 0.000 1.064 291 R CB 0.790 31.085 30.300 -0.009 0.000 1.046 291 R HN 0.229 nan 8.270 nan 0.000 0.508 292 G N 1.690 110.481 108.800 -0.014 0.000 2.305 292 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.287 292 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.287 292 G C -0.129 174.753 174.900 -0.029 0.000 1.036 292 G CA 0.427 45.515 45.100 -0.019 0.000 0.887 292 G HN 0.296 nan 8.290 nan 0.000 0.505 293 S N -0.478 115.202 115.700 -0.033 0.000 2.646 293 S HA 0.659 5.129 4.470 -0.000 0.000 0.276 293 S C 0.855 175.414 174.600 -0.068 0.000 1.222 293 S CA -0.239 57.931 58.200 -0.051 0.000 1.014 293 S CB 1.359 64.537 63.200 -0.038 0.000 0.991 293 S HN 0.526 nan 8.310 nan 0.000 0.533 294 S N 1.641 117.271 115.700 -0.116 0.000 2.562 294 S HA 0.174 4.644 4.470 -0.000 0.000 0.281 294 S C -0.110 174.457 174.600 -0.055 0.000 1.333 294 S CA -0.543 57.578 58.200 -0.131 0.000 1.052 294 S CB 0.160 63.200 63.200 -0.266 0.000 0.884 294 S HN 0.509 nan 8.310 nan 0.000 0.506 295 L N 4.590 125.801 121.223 -0.019 0.000 2.418 295 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 295 L C -0.883 176.008 176.870 0.034 0.000 1.135 295 L CA 0.445 55.292 54.840 0.012 0.000 0.870 295 L CB -0.176 41.898 42.059 0.026 0.000 1.154 295 L HN 0.526 nan 8.230 nan 0.000 0.462 296 L N 7.797 129.040 121.223 0.034 0.000 2.322 296 L HA 0.474 4.814 4.340 -0.000 0.000 0.279 296 L C -1.213 175.687 176.870 0.050 0.000 1.036 296 L CA -1.699 53.172 54.840 0.051 0.000 0.807 296 L CB 1.271 43.359 42.059 0.047 0.000 1.226 296 L HN 0.500 nan 8.230 nan 0.000 0.433 297 P HA -0.220 nan 4.420 nan 0.000 0.216 297 P C 1.270 178.583 177.300 0.021 0.000 1.153 297 P CA 1.262 64.379 63.100 0.027 0.000 0.858 297 P CB 0.210 31.907 31.700 -0.004 0.000 0.789 298 K N -0.624 119.799 120.400 0.038 0.000 2.162 298 K HA -0.237 4.083 4.320 -0.000 0.000 0.219 298 K C 2.063 178.664 176.600 0.002 0.000 1.038 298 K CA 2.294 58.601 56.287 0.033 0.000 0.946 298 K CB -1.072 31.483 32.500 0.092 0.000 0.783 298 K HN 0.284 nan 8.250 nan 0.000 0.470 299 G N -0.396 108.412 108.800 0.013 0.000 3.088 299 G HA2 0.152 4.112 3.960 -0.000 0.000 0.217 299 G HA3 0.152 4.112 3.960 -0.000 0.000 0.217 299 G C 0.485 175.387 174.900 0.004 0.000 1.159 299 G CA -0.395 44.708 45.100 0.006 0.000 0.760 299 G HN 0.117 nan 8.290 nan 0.000 0.550 300 I N 0.937 121.512 120.570 0.008 0.000 2.648 300 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 300 I C 1.118 177.235 176.117 0.000 0.000 1.153 300 I CA -0.165 61.143 61.300 0.014 0.000 1.426 300 I CB 1.441 39.458 38.000 0.028 0.000 1.381 300 I HN -0.085 nan 8.210 nan 0.000 0.571 301 K N 3.289 123.692 120.400 0.006 0.000 2.329 301 K HA 0.190 4.510 4.320 -0.000 0.000 0.198 301 K C 0.158 176.762 176.600 0.006 0.000 1.085 301 K CA 0.506 56.792 56.287 -0.002 0.000 0.961 301 K CB 0.500 32.999 32.500 -0.001 0.000 0.971 301 K HN 0.762 nan 8.250 nan 0.000 0.502 302 S N -0.553 115.159 115.700 0.021 0.000 2.543 302 S HA 0.555 5.025 4.470 -0.000 0.000 0.274 302 S C -0.846 173.785 174.600 0.053 0.000 1.149 302 S CA -0.907 57.310 58.200 0.028 0.000 0.866 302 S CB 1.836 65.049 63.200 0.023 0.000 1.111 302 S HN -0.192 nan 8.310 nan 0.000 0.457 303 V N 1.443 121.394 119.914 0.063 0.000 2.769 303 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 303 V C -0.460 175.696 176.094 0.103 0.000 1.061 303 V CA -0.507 61.860 62.300 0.111 0.000 0.931 303 V CB 2.214 34.100 31.823 0.105 0.000 1.010 303 V HN 1.093 nan 8.190 nan 0.000 0.433 304 T N 1.906 116.562 114.554 0.170 0.000 2.991 304 T HA 0.758 5.108 4.350 -0.000 0.000 0.303 304 T C -0.106 174.726 174.700 0.220 0.000 1.015 304 T CA 0.085 62.268 62.100 0.138 0.000 1.007 304 T CB 1.338 70.265 68.868 0.098 0.000 1.034 304 T HN 1.668 nan 8.240 nan 0.000 0.446 305 G N 3.127 112.010 108.800 0.137 0.000 2.663 305 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.686 305 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.686 305 G C -1.197 173.758 174.900 0.091 0.000 1.246 305 G CA -1.227 43.967 45.100 0.157 0.000 0.795 305 G HN 0.736 nan 8.290 nan 0.000 0.627 306 N N 0.316 119.056 118.700 0.067 0.000 2.422 306 N HA 0.688 5.428 4.740 -0.000 0.000 0.264 306 N C -0.248 175.318 175.510 0.094 0.000 1.063 306 N CA 0.455 53.489 53.050 -0.026 0.000 0.959 306 N CB 0.802 39.289 38.487 -0.001 0.000 1.087 306 N HN 0.751 nan 8.380 nan 0.000 0.483 307 F N -1.909 118.057 119.950 0.026 0.000 2.641 307 F HA 0.561 5.088 4.527 -0.000 0.000 0.308 307 F C -0.269 175.548 175.800 0.028 0.000 1.105 307 F CA -1.141 56.873 58.000 0.023 0.000 0.964 307 F CB 0.684 39.695 39.000 0.018 0.000 1.294 307 F HN 0.066 nan 8.300 nan 0.000 0.442 308 S N 0.767 116.600 115.700 0.221 0.000 2.681 308 S HA 0.510 4.980 4.470 -0.000 0.000 0.270 308 S C -0.242 174.465 174.600 0.178 0.000 1.209 308 S CA -1.077 57.195 58.200 0.120 0.000 0.988 308 S CB 0.805 64.039 63.200 0.058 0.000 1.006 308 S HN 0.886 nan 8.310 nan 0.000 0.558 309 R N -0.359 120.175 120.500 0.056 0.000 2.679 309 R HA 0.433 4.773 4.340 -0.000 0.000 0.268 309 R C 0.956 177.239 176.300 -0.029 0.000 1.044 309 R CA 0.558 56.645 56.100 -0.021 0.000 1.105 309 R CB -0.429 29.710 30.300 -0.268 0.000 0.989 309 R HN 0.906 nan 8.270 nan 0.000 0.447 310 G N 1.339 110.129 108.800 -0.016 0.000 2.279 310 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.223 310 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.223 310 G C -0.271 174.663 174.900 0.056 0.000 1.015 310 G CA 0.146 45.245 45.100 -0.002 0.000 0.621 310 G HN 0.675 nan 8.290 nan 0.000 0.506 311 E N 0.415 120.655 120.200 0.067 0.000 2.343 311 E HA 0.507 4.857 4.350 -0.000 0.000 0.269 311 E C 0.233 176.827 176.600 -0.009 0.000 1.047 311 E CA -0.550 55.884 56.400 0.057 0.000 0.874 311 E CB 2.153 31.895 29.700 0.070 0.000 1.033 311 E HN 0.133 nan 8.360 nan 0.000 0.409 312 V N 3.759 123.662 119.914 -0.019 0.000 2.649 312 V HA 0.260 4.380 4.120 -0.000 0.000 0.292 312 V C 0.373 176.306 176.094 -0.268 0.000 1.055 312 V CA 0.079 62.309 62.300 -0.118 0.000 1.023 312 V CB 0.255 32.015 31.823 -0.105 0.000 0.992 312 V HN 0.494 nan 8.190 nan 0.000 0.480 313 I N 1.447 121.818 120.570 -0.333 0.000 3.174 313 I HA 0.714 4.884 4.170 -0.000 0.000 0.313 313 I C -0.404 175.472 176.117 -0.402 0.000 1.155 313 I CA -1.268 59.762 61.300 -0.451 0.000 0.977 313 I CB 2.094 39.736 38.000 -0.598 0.000 1.248 313 I HN 0.414 nan 8.210 nan 0.000 0.453 314 R N 1.640 121.918 120.500 -0.369 0.000 2.536 314 R HA 0.772 5.112 4.340 -0.000 0.000 0.279 314 R C -1.427 174.800 176.300 -0.121 0.000 1.001 314 R CA -0.669 55.258 56.100 -0.287 0.000 1.027 314 R CB 1.388 31.549 30.300 -0.232 0.000 1.096 314 R HN 0.693 nan 8.270 nan 0.000 0.502 315 I N 2.911 123.462 120.570 -0.032 0.000 2.447 315 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 315 I C -0.797 175.331 176.117 0.019 0.000 1.023 315 I CA -0.704 60.594 61.300 -0.003 0.000 1.083 315 I CB 1.960 39.963 38.000 0.005 0.000 1.245 315 I HN 0.567 nan 8.210 nan 0.000 0.434 316 C N 4.763 124.072 119.300 0.015 0.000 2.411 316 C HA 0.459 4.919 4.460 -0.000 0.000 0.330 316 C C 0.324 175.324 174.990 0.016 0.000 1.224 316 C CA -0.767 58.263 59.018 0.019 0.000 1.770 316 C CB 0.987 28.737 27.740 0.017 0.000 2.297 316 C HN 0.823 nan 8.230 nan 0.000 0.507 317 N N 1.703 120.412 118.700 0.015 0.000 2.381 317 N HA 0.159 4.899 4.740 -0.000 0.000 0.254 317 N C 0.458 175.975 175.510 0.011 0.000 1.264 317 N CA -0.499 52.558 53.050 0.012 0.000 0.942 317 N CB 0.288 38.781 38.487 0.011 0.000 1.190 317 N HN 0.640 nan 8.380 nan 0.000 0.495 318 L N -0.936 120.293 121.223 0.009 0.000 2.353 318 L HA -0.087 4.253 4.340 -0.000 0.000 0.220 318 L C 1.758 178.633 176.870 0.008 0.000 1.133 318 L CA 1.144 55.989 54.840 0.008 0.000 0.798 318 L CB -0.462 41.600 42.059 0.005 0.000 0.922 318 L HN 0.633 nan 8.230 nan 0.000 0.445 319 E N 0.072 120.277 120.200 0.009 0.000 2.347 319 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 319 E C 1.527 178.134 176.600 0.011 0.000 1.008 319 E CA 0.842 57.248 56.400 0.009 0.000 0.852 319 E CB 0.063 29.768 29.700 0.010 0.000 0.783 319 E HN 0.435 nan 8.360 nan 0.000 0.505 320 G N 0.729 109.536 108.800 0.013 0.000 2.144 320 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 320 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 320 G C 0.154 175.065 174.900 0.018 0.000 0.988 320 G CA 0.094 45.203 45.100 0.015 0.000 0.659 320 G HN 0.226 nan 8.290 nan 0.000 0.522 321 R N 0.885 121.396 120.500 0.018 0.000 2.312 321 R HA 0.393 4.733 4.340 -0.000 0.000 0.311 321 R C -0.863 175.453 176.300 0.026 0.000 1.004 321 R CA -0.616 55.496 56.100 0.020 0.000 0.902 321 R CB 0.611 30.920 30.300 0.016 0.000 1.073 321 R HN 0.090 nan 8.270 nan 0.000 0.457 322 D N 5.666 126.088 120.400 0.037 0.000 2.349 322 D HA -0.021 4.619 4.640 -0.000 0.000 0.266 322 D C 1.143 177.467 176.300 0.041 0.000 1.293 322 D CA 0.025 54.061 54.000 0.059 0.000 0.926 322 D CB 0.521 41.377 40.800 0.094 0.000 1.090 322 D HN 0.665 nan 8.370 nan 0.000 0.502 323 I N 1.273 121.867 120.570 0.040 0.000 3.854 323 I HA 0.468 4.638 4.170 -0.000 0.000 0.312 323 I C 0.430 176.557 176.117 0.017 0.000 1.273 323 I CA -0.304 61.008 61.300 0.020 0.000 1.298 323 I CB 0.411 38.419 38.000 0.013 0.000 1.071 323 I HN 0.281 nan 8.210 nan 0.000 0.428 324 A N 0.164 123.018 122.820 0.057 0.000 2.599 324 A HA 0.593 4.913 4.320 -0.000 0.000 0.294 324 A C -1.585 176.117 177.584 0.195 0.000 1.055 324 A CA -0.444 51.626 52.037 0.054 0.000 0.683 324 A CB 0.643 19.647 19.000 0.008 0.000 1.278 324 A HN 0.378 nan 8.150 nan 0.000 0.412 325 H N -0.164 118.835 119.070 -0.118 0.000 2.529 325 H HA 0.646 5.202 4.556 -0.000 0.000 0.348 325 H C 0.220 175.432 175.328 -0.193 0.000 1.079 325 H CA -0.277 55.679 56.048 -0.153 0.000 1.198 325 H CB 2.217 31.877 29.762 -0.172 0.000 1.521 325 H HN 1.108 nan 8.280 nan 0.000 0.514 326 G N 1.164 109.906 108.800 -0.096 0.000 2.677 326 G HA2 0.340 4.300 3.960 -0.000 0.000 0.291 326 G HA3 0.340 4.300 3.960 -0.000 0.000 0.291 326 G C -1.297 173.539 174.900 -0.107 0.000 1.435 326 G CA -0.572 44.459 45.100 -0.116 0.000 0.826 326 G HN 0.432 nan 8.290 nan 0.000 0.491 327 V N 1.270 121.148 119.914 -0.060 0.000 2.427 327 V HA 0.381 4.501 4.120 -0.000 0.000 0.268 327 V C 1.024 177.132 176.094 0.022 0.000 1.046 327 V CA -0.251 62.053 62.300 0.006 0.000 0.970 327 V CB 1.067 32.941 31.823 0.086 0.000 1.001 327 V HN 0.740 nan 8.190 nan 0.000 0.476 328 S N 5.757 121.469 115.700 0.019 0.000 2.488 328 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 328 S C 1.384 176.031 174.600 0.078 0.000 1.259 328 S CA -0.534 57.719 58.200 0.089 0.000 1.061 328 S CB 0.242 63.538 63.200 0.160 0.000 0.910 328 S HN 0.670 nan 8.310 nan 0.000 0.491 329 R N 3.211 123.761 120.500 0.083 0.000 2.148 329 R HA 0.040 4.380 4.340 -0.000 0.000 0.223 329 R C -0.321 175.825 176.300 -0.257 0.000 1.088 329 R CA 1.035 57.080 56.100 -0.092 0.000 0.985 329 R CB -0.159 30.108 30.300 -0.056 0.000 0.880 329 R HN 0.665 nan 8.270 nan 0.000 0.451 330 Y N 0.598 120.975 120.300 0.128 0.000 2.509 330 Y HA 0.145 4.695 4.550 -0.000 0.000 0.341 330 Y C 0.474 176.468 175.900 0.157 0.000 1.038 330 Y CA -1.702 56.504 58.100 0.176 0.000 1.089 330 Y CB 0.896 39.496 38.460 0.234 0.000 1.241 330 Y HN 0.077 nan 8.280 nan 0.000 0.468 331 N N -0.945 117.914 118.700 0.266 0.000 2.326 331 N HA 0.030 4.770 4.740 -0.000 0.000 0.239 331 N C 0.873 176.315 175.510 -0.114 0.000 1.301 331 N CA 0.349 53.442 53.050 0.072 0.000 0.909 331 N CB 0.597 39.109 38.487 0.041 0.000 1.156 331 N HN 0.622 nan 8.380 nan 0.000 0.462 332 S N -0.669 114.684 115.700 -0.579 0.000 2.368 332 S HA -0.208 4.262 4.470 -0.000 0.000 0.225 332 S C 1.002 175.430 174.600 -0.286 0.000 1.030 332 S CA 1.195 58.911 58.200 -0.806 0.000 0.999 332 S CB -0.571 61.916 63.200 -1.189 0.000 0.844 332 S HN 0.638 nan 8.310 nan 0.000 0.459 333 D N 2.633 122.931 120.400 -0.170 0.000 2.117 333 D HA 0.007 4.647 4.640 -0.000 0.000 0.197 333 D C 2.316 178.610 176.300 -0.011 0.000 0.987 333 D CA 1.408 55.370 54.000 -0.063 0.000 0.829 333 D CB -0.737 40.050 40.800 -0.022 0.000 0.961 333 D HN 0.554 nan 8.370 nan 0.000 0.460 334 A N 1.285 124.135 122.820 0.051 0.000 1.851 334 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 334 A C 2.449 180.016 177.584 -0.029 0.000 1.195 334 A CA 1.053 53.131 52.037 0.069 0.000 0.622 334 A CB -0.994 18.171 19.000 0.276 0.000 0.831 334 A HN 0.191 nan 8.150 nan 0.000 0.444 335 L N -0.994 120.230 121.223 0.001 0.000 2.043 335 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 335 L C 2.907 179.768 176.870 -0.015 0.000 1.075 335 L CA 1.771 56.606 54.840 -0.008 0.000 0.752 335 L CB -0.489 41.618 42.059 0.080 0.000 0.891 335 L HN 0.405 nan 8.230 nan 0.000 0.432 336 R N -0.510 119.980 120.500 -0.018 0.000 2.120 336 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 336 R C 2.387 178.683 176.300 -0.006 0.000 1.123 336 R CA 1.126 57.220 56.100 -0.009 0.000 0.975 336 R CB -0.227 30.063 30.300 -0.016 0.000 0.866 336 R HN 0.407 nan 8.270 nan 0.000 0.446 337 R N 0.656 121.140 120.500 -0.027 0.000 2.093 337 R HA -0.009 4.331 4.340 -0.000 0.000 0.224 337 R C 2.211 178.491 176.300 -0.033 0.000 1.101 337 R CA 1.190 57.268 56.100 -0.038 0.000 0.979 337 R CB -0.149 30.107 30.300 -0.074 0.000 0.877 337 R HN 0.339 nan 8.270 nan 0.000 0.441 338 I N -2.128 118.401 120.570 -0.069 0.000 3.793 338 I HA 0.304 4.474 4.170 -0.000 0.000 0.315 338 I C 0.441 176.599 176.117 0.069 0.000 1.275 338 I CA -0.449 60.822 61.300 -0.049 0.000 1.214 338 I CB 0.188 38.055 38.000 -0.222 0.000 1.018 338 I HN -0.193 nan 8.210 nan 0.000 0.439 339 A N 1.892 124.741 122.820 0.049 0.000 2.520 339 A HA 0.445 4.765 4.320 -0.000 0.000 0.245 339 A C 1.438 179.006 177.584 -0.027 0.000 1.072 339 A CA 0.558 52.605 52.037 0.017 0.000 0.761 339 A CB -0.666 18.338 19.000 0.006 0.000 1.004 339 A HN 1.128 nan 8.150 nan 0.000 0.499 340 G N 1.942 110.696 108.800 -0.076 0.000 2.198 340 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.257 340 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.257 340 G C 0.018 174.680 174.900 -0.396 0.000 1.042 340 G CA 0.540 45.522 45.100 -0.197 0.000 0.791 340 G HN 1.092 nan 8.290 nan 0.000 0.502 341 H N -1.118 117.875 119.070 -0.128 0.000 2.855 341 H HA 0.470 5.026 4.556 -0.000 0.000 0.363 341 H C 0.079 175.331 175.328 -0.126 0.000 1.185 341 H CA -0.773 55.163 56.048 -0.187 0.000 1.174 341 H CB 1.412 31.093 29.762 -0.134 0.000 1.857 341 H HN 0.292 nan 8.280 nan 0.000 0.565 342 H N -0.174 118.968 119.070 0.119 0.000 2.603 342 H HA 0.094 4.650 4.556 -0.000 0.000 0.370 342 H C 1.001 176.350 175.328 0.036 0.000 1.225 342 H CA -0.135 55.945 56.048 0.054 0.000 1.410 342 H CB 1.010 30.795 29.762 0.039 0.000 1.495 342 H HN 0.534 nan 8.280 nan 0.000 0.602 343 S N 0.821 116.619 115.700 0.163 0.000 2.382 343 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 343 S C 1.821 176.458 174.600 0.061 0.000 1.027 343 S CA 1.209 59.462 58.200 0.088 0.000 0.991 343 S CB -0.020 63.227 63.200 0.078 0.000 0.823 343 S HN 0.554 nan 8.310 nan 0.000 0.469 344 Q N 0.727 120.566 119.800 0.065 0.000 2.364 344 Q HA -0.032 4.308 4.340 -0.000 0.000 0.207 344 Q C 1.752 177.761 176.000 0.014 0.000 0.970 344 Q CA 0.750 56.574 55.803 0.036 0.000 0.888 344 Q CB -0.083 28.675 28.738 0.033 0.000 0.951 344 Q HN 0.605 nan 8.270 nan 0.000 0.469 345 E N 0.339 120.550 120.200 0.018 0.000 2.274 345 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 345 E C 1.662 178.184 176.600 -0.130 0.000 0.996 345 E CA 0.431 56.797 56.400 -0.057 0.000 0.840 345 E CB -0.032 29.625 29.700 -0.072 0.000 0.772 345 E HN 0.426 nan 8.360 nan 0.000 0.491 346 I N 1.627 122.134 120.570 -0.106 0.000 2.069 346 I HA -0.324 3.846 4.170 -0.000 0.000 0.237 346 I C 2.338 178.343 176.117 -0.186 0.000 1.053 346 I CA 1.655 62.856 61.300 -0.165 0.000 1.311 346 I CB -0.235 37.703 38.000 -0.104 0.000 1.030 346 I HN 0.038 nan 8.210 nan 0.000 0.398 347 D N 0.450 120.778 120.400 -0.120 0.000 2.144 347 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 347 D C 2.097 178.319 176.300 -0.129 0.000 0.984 347 D CA 1.389 55.316 54.000 -0.122 0.000 0.834 347 D CB 0.035 40.799 40.800 -0.061 0.000 0.955 347 D HN 0.345 nan 8.370 nan 0.000 0.465 348 A N -0.131 122.621 122.820 -0.114 0.000 1.933 348 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 348 A C 2.340 179.838 177.584 -0.143 0.000 1.175 348 A CA 1.026 52.998 52.037 -0.108 0.000 0.628 348 A CB -0.618 18.327 19.000 -0.091 0.000 0.814 348 A HN 0.346 nan 8.150 nan 0.000 0.444 349 I N -0.902 119.548 120.570 -0.199 0.000 2.286 349 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 349 I C 2.185 178.164 176.117 -0.230 0.000 1.104 349 I CA 1.021 62.182 61.300 -0.231 0.000 1.397 349 I CB -0.122 37.688 38.000 -0.315 0.000 1.072 349 I HN 0.251 nan 8.210 nan 0.000 0.417 350 L N -0.576 120.458 121.223 -0.316 0.000 2.357 350 L HA 0.278 4.618 4.340 -0.000 0.000 0.211 350 L C 1.713 178.387 176.870 -0.326 0.000 1.075 350 L CA 0.773 55.339 54.840 -0.457 0.000 0.830 350 L CB -0.269 41.203 42.059 -0.977 0.000 0.996 350 L HN 0.435 nan 8.230 nan 0.000 0.467 351 G N -0.219 108.443 108.800 -0.230 0.000 2.157 351 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 351 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 351 G C 0.013 174.930 174.900 0.028 0.000 0.979 351 G CA 0.382 45.443 45.100 -0.065 0.000 0.650 351 G HN 0.452 nan 8.290 nan 0.000 0.529 352 Y N -2.711 117.555 120.300 -0.056 0.000 2.744 352 Y HA 0.878 5.428 4.550 0.000 0.000 0.330 352 Y C -0.668 175.165 175.900 -0.111 0.000 1.263 352 Y CA -1.362 56.668 58.100 -0.117 0.000 1.065 352 Y CB 1.021 39.381 38.460 -0.167 0.000 1.306 352 Y HN 0.178 nan 8.280 nan 0.000 0.459 353 E N 0.346 120.543 120.200 -0.004 0.000 2.354 353 E HA 0.283 4.633 4.350 -0.000 0.000 0.283 353 E C -2.369 174.107 176.600 -0.207 0.000 0.938 353 E CA -0.596 55.808 56.400 0.006 0.000 0.777 353 E CB 1.946 31.654 29.700 0.014 0.000 1.222 353 E HN 0.872 nan 8.360 nan 0.000 0.423 354 Y N 1.838 122.242 120.300 0.174 0.000 2.517 354 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 354 Y C 0.641 176.534 175.900 -0.013 0.000 0.917 354 Y CA 0.126 58.161 58.100 -0.108 0.000 1.131 354 Y CB 1.401 39.536 38.460 -0.542 0.000 1.175 354 Y HN 0.830 nan 8.280 nan 0.000 0.620 355 G N 1.899 110.827 108.800 0.214 0.000 2.829 355 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.628 355 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.628 355 G C -1.988 173.074 174.900 0.269 0.000 1.412 355 G CA -0.572 44.649 45.100 0.202 0.000 0.864 355 G HN 0.230 nan 8.290 nan 0.000 0.544 356 P HA 0.171 nan 4.420 nan 0.000 0.236 356 P C 0.642 178.055 177.300 0.188 0.000 1.177 356 P CA 0.642 63.843 63.100 0.167 0.000 0.773 356 P CB 0.355 32.119 31.700 0.106 0.000 0.878 357 V N 0.477 120.529 119.914 0.230 0.000 2.472 357 V HA 0.433 4.553 4.120 -0.000 0.000 0.290 357 V C 1.533 177.811 176.094 0.307 0.000 1.037 357 V CA 0.006 62.425 62.300 0.197 0.000 0.908 357 V CB 1.348 33.249 31.823 0.129 0.000 0.985 357 V HN -0.028 nan 8.190 nan 0.000 0.454 358 A N 4.661 127.628 122.820 0.244 0.000 1.903 358 A HA 0.271 4.591 4.320 -0.000 0.000 0.213 358 A C 0.592 178.305 177.584 0.214 0.000 1.185 358 A CA 0.785 52.996 52.037 0.290 0.000 0.628 358 A CB 0.229 19.340 19.000 0.186 0.000 0.830 358 A HN 0.648 nan 8.150 nan 0.000 0.446 359 V N 0.767 120.762 119.914 0.135 0.000 2.567 359 V HA 0.256 4.376 4.120 -0.000 0.000 0.298 359 V C -0.881 175.265 176.094 0.086 0.000 1.047 359 V CA -0.823 61.537 62.300 0.100 0.000 0.880 359 V CB 1.408 33.263 31.823 0.053 0.000 1.009 359 V HN 0.536 nan 8.190 nan 0.000 0.429 360 H N 4.948 124.036 119.070 0.031 0.000 2.683 360 H HA 0.222 4.778 4.556 -0.000 0.000 0.339 360 H C 1.419 176.746 175.328 -0.002 0.000 1.081 360 H CA 0.045 56.106 56.048 0.021 0.000 1.432 360 H CB 1.428 31.204 29.762 0.022 0.000 1.462 360 H HN 0.785 nan 8.280 nan 0.000 0.557 361 R N 2.632 123.122 120.500 -0.018 0.000 2.200 361 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 361 R C 0.434 176.813 176.300 0.132 0.000 1.127 361 R CA 1.569 57.689 56.100 0.034 0.000 0.989 361 R CB 0.083 30.359 30.300 -0.041 0.000 0.869 361 R HN 0.451 nan 8.270 nan 0.000 0.459 362 D N 1.214 121.828 120.400 0.356 0.000 2.312 362 D HA -0.071 4.569 4.640 -0.000 0.000 0.211 362 D C 0.027 176.354 176.300 0.046 0.000 0.964 362 D CA 0.968 55.056 54.000 0.147 0.000 0.877 362 D CB 0.034 40.860 40.800 0.044 0.000 0.924 362 D HN 0.357 nan 8.370 nan 0.000 0.515 363 D N 0.032 120.467 120.400 0.058 0.000 2.772 363 D HA 0.150 4.790 4.640 -0.000 0.000 0.272 363 D C 0.086 176.335 176.300 -0.084 0.000 1.314 363 D CA -0.075 53.919 54.000 -0.009 0.000 0.835 363 D CB 0.715 41.544 40.800 0.047 0.000 1.080 363 D HN 0.157 nan 8.370 nan 0.000 0.482 364 M N 0.839 120.379 119.600 -0.100 0.000 2.457 364 M HA 0.466 4.946 4.480 -0.000 0.000 0.300 364 M C -1.718 174.467 176.300 -0.192 0.000 1.141 364 M CA -0.633 54.592 55.300 -0.125 0.000 0.901 364 M CB 2.670 35.235 32.600 -0.059 0.000 1.687 364 M HN -0.215 nan 8.290 nan 0.000 0.449 365 I N 2.217 122.652 120.570 -0.226 0.000 2.436 365 I HA 0.293 4.463 4.170 -0.000 0.000 0.289 365 I C 0.041 176.062 176.117 -0.160 0.000 1.010 365 I CA -0.505 60.633 61.300 -0.269 0.000 1.098 365 I CB 2.321 40.021 38.000 -0.500 0.000 1.266 365 I HN 0.611 nan 8.210 nan 0.000 0.434 366 T N 5.505 119.992 114.554 -0.111 0.000 2.788 366 T HA 0.519 4.869 4.350 -0.000 0.000 0.287 366 T C 0.081 174.751 174.700 -0.050 0.000 1.007 366 T CA 0.079 62.143 62.100 -0.061 0.000 1.005 366 T CB 0.524 69.369 68.868 -0.038 0.000 1.012 366 T HN 0.640 nan 8.240 nan 0.000 0.530 367 R N 0.000 120.481 120.500 -0.032 0.000 2.786 367 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 367 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 367 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535