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 1rsg_1_A DATA FIRST_RESID 6 DATA SEQUENCE PAKKKVIIIG AGIAGLKAAS TLHQNGIQDC LVLEARDRVG GRLQTVTGYQ DATA SEQUENCE GRKYDIGASW HHDTLTNPLF LEEAQLSLND GRTRFVFDDD NFIYIDEERG DATA SEQUENCE RVDHDKELLL EIVDNEXSKF AELEFXXXXX XXDCSFFQLV XKYLLQRRQF DATA SEQUENCE LTNDQIRYLP QLCRYLELWH GLDWKLLSAK DTYFGHQGRN AFALNYDSVV DATA SEQUENCE QRIAQSFPQN WLKLScEVKS ITREPSKNVT VNcEDGTVYN ADYVIITVPQ DATA SEQUENCE SVLNLSVQPE KNLRGRIEFQ PPLKPVIQDA FDKIHFGALG KVIFEFEECC DATA SEQUENCE WSNESSKIVT LANSTNEFVE IVRNAENLDE LDSXLXXXXX XXXXSVTCWS DATA SEQUENCE QPLFFVNLSK STGVASFXXL XQAPLTNHIE SIREDKERLF SFFQPVLNKI DATA SEQUENCE XKCLDSEDVI DGXRXXXXXX XANKPVLRNI IVSNWTRDPY SRGAYSAcFP DATA SEQUENCE XXXXVDXVVA XSNGQDSRIR FAGEHTIXDG AGcAYGAWES GRREATRISD DATA SEQUENCE LLKLEHHH 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.254 177.300 -0.077 0.000 1.155 6 P CA 0.000 63.029 63.100 -0.118 0.000 0.800 6 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 7 A N 2.893 125.655 122.820 -0.096 0.000 2.488 7 A HA 0.426 4.726 4.320 -0.034 0.000 0.249 7 A C 0.348 177.978 177.584 0.078 0.000 1.083 7 A CA -0.108 51.940 52.037 0.019 0.000 0.768 7 A CB 0.165 19.221 19.000 0.094 0.000 1.017 7 A HN 0.349 nan 8.150 nan 0.000 0.496 8 K N 2.652 123.079 120.400 0.045 0.000 2.234 8 K HA 0.400 4.700 4.320 -0.034 0.000 0.282 8 K C -0.372 176.238 176.600 0.016 0.000 1.039 8 K CA -0.254 56.049 56.287 0.027 0.000 0.928 8 K CB 1.175 33.679 32.500 0.007 0.000 1.039 8 K HN 0.597 nan 8.250 nan 0.000 0.470 9 K N 2.055 122.447 120.400 -0.013 0.000 2.482 9 K HA 0.236 4.535 4.320 -0.034 0.000 0.257 9 K C 0.555 177.106 176.600 -0.081 0.000 0.969 9 K CA -0.848 55.394 56.287 -0.074 0.000 0.842 9 K CB 1.946 34.366 32.500 -0.133 0.000 1.359 9 K HN 0.172 nan 8.250 nan 0.000 0.441 10 K N 0.176 120.509 120.400 -0.111 0.000 2.044 10 K HA 0.080 4.379 4.320 -0.034 0.000 0.204 10 K C 0.236 176.805 176.600 -0.052 0.000 1.049 10 K CA 1.110 57.359 56.287 -0.063 0.000 0.945 10 K CB 0.333 32.792 32.500 -0.068 0.000 0.724 10 K HN 0.351 nan 8.250 nan 0.000 0.440 11 V N 1.043 120.860 119.914 -0.161 0.000 2.760 11 V HA 0.412 4.511 4.120 -0.034 0.000 0.309 11 V C -0.805 175.144 176.094 -0.242 0.000 1.077 11 V CA -0.865 61.346 62.300 -0.148 0.000 0.910 11 V CB 2.112 33.829 31.823 -0.176 0.000 1.008 11 V HN -0.001 nan 8.190 nan 0.000 0.424 12 I N 4.749 125.210 120.570 -0.183 0.000 2.406 12 I HA 0.519 4.669 4.170 -0.034 0.000 0.290 12 I C -0.813 175.198 176.117 -0.177 0.000 0.999 12 I CA -0.416 60.751 61.300 -0.221 0.000 1.124 12 I CB 1.922 39.803 38.000 -0.198 0.000 1.289 12 I HN 0.446 nan 8.210 nan 0.000 0.441 13 I N 6.918 127.373 120.570 -0.192 0.000 2.377 13 I HA 0.336 4.486 4.170 -0.034 0.000 0.293 13 I C -0.613 175.440 176.117 -0.107 0.000 0.987 13 I CA -0.635 60.582 61.300 -0.138 0.000 1.185 13 I CB 1.640 39.550 38.000 -0.149 0.000 1.341 13 I HN 0.335 nan 8.210 nan 0.000 0.455 14 I N 5.674 126.207 120.570 -0.062 0.000 2.312 14 I HA 0.643 4.793 4.170 -0.034 0.000 0.290 14 I C 0.454 176.569 176.117 -0.003 0.000 1.008 14 I CA -0.133 61.144 61.300 -0.038 0.000 1.226 14 I CB 1.066 39.058 38.000 -0.013 0.000 1.371 14 I HN 0.736 nan 8.210 nan 0.000 0.468 15 G N 4.526 113.317 108.800 -0.016 0.000 3.225 15 G HA2 0.260 4.200 3.960 -0.034 0.000 0.686 15 G HA3 0.260 4.200 3.960 -0.034 0.000 0.686 15 G C -0.340 174.571 174.900 0.019 0.000 1.105 15 G CA -0.465 44.638 45.100 0.006 0.000 0.831 15 G HN 0.980 nan 8.290 nan 0.000 0.578 16 A N 1.768 124.606 122.820 0.030 0.000 3.003 16 A HA 0.781 5.081 4.320 -0.034 0.000 0.301 16 A C 1.372 179.006 177.584 0.083 0.000 1.280 16 A CA 1.097 53.174 52.037 0.067 0.000 0.973 16 A CB -0.230 18.820 19.000 0.084 0.000 1.110 16 A HN 2.122 nan 8.150 nan 0.000 0.590 17 G N -0.744 108.100 108.800 0.073 0.000 2.508 17 G HA2 0.353 4.293 3.960 -0.034 0.000 0.278 17 G HA3 0.353 4.293 3.960 -0.034 0.000 0.278 17 G C 0.994 175.954 174.900 0.098 0.000 1.389 17 G CA -0.196 44.948 45.100 0.073 0.000 1.050 17 G HN 0.351 nan 8.290 nan 0.000 0.522 18 I N -0.199 120.432 120.570 0.102 0.000 2.394 18 I HA -0.089 4.061 4.170 -0.034 0.000 0.251 18 I C 2.799 179.016 176.117 0.167 0.000 1.136 18 I CA 1.484 62.886 61.300 0.168 0.000 1.425 18 I CB -0.011 38.106 38.000 0.195 0.000 1.079 18 I HN 0.450 nan 8.210 nan 0.000 0.425 19 A N 0.528 123.418 122.820 0.117 0.000 1.858 19 A HA -0.119 4.181 4.320 -0.034 0.000 0.216 19 A C 2.358 179.963 177.584 0.034 0.000 1.190 19 A CA 1.687 53.769 52.037 0.074 0.000 0.617 19 A CB -1.561 17.480 19.000 0.069 0.000 0.827 19 A HN 0.479 nan 8.150 nan 0.000 0.443 20 G N -0.321 108.506 108.800 0.044 0.000 2.422 20 G HA2 -0.136 3.804 3.960 -0.034 0.000 0.218 20 G HA3 -0.136 3.804 3.960 -0.034 0.000 0.218 20 G C 1.562 176.465 174.900 0.005 0.000 1.146 20 G CA 1.017 46.123 45.100 0.010 0.000 0.769 20 G HN 0.419 nan 8.290 nan 0.000 0.547 21 L N -0.123 121.155 121.223 0.091 0.000 2.056 21 L HA -0.011 4.308 4.340 -0.034 0.000 0.207 21 L C 2.751 179.712 176.870 0.152 0.000 1.078 21 L CA 1.407 56.363 54.840 0.194 0.000 0.749 21 L CB -0.260 41.967 42.059 0.279 0.000 0.901 21 L HN 0.169 nan 8.230 nan 0.000 0.433 22 K N 0.698 121.145 120.400 0.079 0.000 2.148 22 K HA -0.071 4.229 4.320 -0.034 0.000 0.204 22 K C 1.983 178.516 176.600 -0.112 0.000 1.050 22 K CA 1.376 57.630 56.287 -0.056 0.000 0.942 22 K CB -0.263 32.045 32.500 -0.319 0.000 0.724 22 K HN 0.205 nan 8.250 nan 0.000 0.446 23 A N 0.641 123.400 122.820 -0.102 0.000 1.877 23 A HA -0.065 4.235 4.320 -0.034 0.000 0.216 23 A C 2.399 179.917 177.584 -0.111 0.000 1.186 23 A CA 2.090 54.056 52.037 -0.117 0.000 0.620 23 A CB -1.137 17.798 19.000 -0.109 0.000 0.822 23 A HN 0.409 nan 8.150 nan 0.000 0.443 24 A N -0.903 121.810 122.820 -0.178 0.000 1.902 24 A HA -0.103 4.197 4.320 -0.034 0.000 0.217 24 A C 2.492 180.036 177.584 -0.067 0.000 1.181 24 A CA 2.193 54.054 52.037 -0.294 0.000 0.623 24 A CB -1.028 17.336 19.000 -1.059 0.000 0.818 24 A HN 0.588 nan 8.150 nan 0.000 0.443 25 S N -0.963 114.778 115.700 0.070 0.000 2.370 25 S HA -0.158 4.292 4.470 -0.034 0.000 0.226 25 S C 2.054 176.751 174.600 0.162 0.000 1.033 25 S CA 2.320 60.686 58.200 0.277 0.000 1.011 25 S CB -0.574 62.785 63.200 0.265 0.000 0.852 25 S HN 0.623 nan 8.310 nan 0.000 0.457 26 T N 2.566 117.147 114.554 0.045 0.000 2.777 26 T HA 0.092 4.422 4.350 -0.034 0.000 0.266 26 T C 1.760 176.483 174.700 0.038 0.000 1.040 26 T CA 1.234 63.333 62.100 -0.000 0.000 1.141 26 T CB -0.355 68.459 68.868 -0.090 0.000 0.868 26 T HN 0.300 nan 8.240 nan 0.000 0.444 27 L N 0.288 121.550 121.223 0.066 0.000 2.042 27 L HA -0.174 4.146 4.340 -0.034 0.000 0.210 27 L C 2.668 179.674 176.870 0.228 0.000 1.076 27 L CA 1.612 56.515 54.840 0.106 0.000 0.749 27 L CB -0.642 41.469 42.059 0.086 0.000 0.893 27 L HN 0.461 nan 8.230 nan 0.000 0.432 28 H N -0.052 119.149 119.070 0.218 0.000 2.357 28 H HA -0.216 4.320 4.556 -0.034 0.000 0.301 28 H C 2.265 177.639 175.328 0.077 0.000 1.082 28 H CA 1.848 57.988 56.048 0.154 0.000 1.342 28 H CB 0.233 29.997 29.762 0.003 0.000 1.389 28 H HN 0.398 nan 8.280 nan 0.000 0.511 29 Q N 0.358 120.157 119.800 -0.002 0.000 2.181 29 Q HA -0.134 4.185 4.340 -0.034 0.000 0.205 29 Q C 0.864 176.815 176.000 -0.081 0.000 0.980 29 Q CA 1.544 57.303 55.803 -0.073 0.000 0.862 29 Q CB 0.125 28.868 28.738 0.008 0.000 0.905 29 Q HN 0.412 nan 8.270 nan 0.000 0.429 30 N N -0.637 118.042 118.700 -0.035 0.000 2.314 30 N HA 0.103 4.822 4.740 -0.034 0.000 0.200 30 N C 0.325 175.825 175.510 -0.018 0.000 1.135 30 N CA 0.888 53.922 53.050 -0.025 0.000 0.835 30 N CB 0.825 39.303 38.487 -0.016 0.000 0.989 30 N HN 0.419 nan 8.380 nan 0.000 0.478 31 G N 0.473 109.245 108.800 -0.047 0.000 2.153 31 G HA2 -0.244 3.696 3.960 -0.034 0.000 0.252 31 G HA3 -0.244 3.696 3.960 -0.034 0.000 0.252 31 G C -0.127 174.820 174.900 0.078 0.000 0.994 31 G CA -0.294 44.797 45.100 -0.015 0.000 0.698 31 G HN 0.217 nan 8.290 nan 0.000 0.521 32 I N 0.782 121.427 120.570 0.126 0.000 2.371 32 I HA 0.327 4.477 4.170 -0.034 0.000 0.290 32 I C 0.779 177.070 176.117 0.291 0.000 1.028 32 I CA -0.083 61.306 61.300 0.148 0.000 1.345 32 I CB 0.832 38.879 38.000 0.078 0.000 1.407 32 I HN 0.291 nan 8.210 nan 0.000 0.501 33 Q N 3.818 123.754 119.800 0.227 0.000 2.252 33 Q HA 0.309 4.628 4.340 -0.034 0.000 0.256 33 Q C -0.657 175.422 176.000 0.131 0.000 1.020 33 Q CA -0.804 55.193 55.803 0.322 0.000 0.913 33 Q CB 1.289 30.171 28.738 0.240 0.000 1.286 33 Q HN 0.498 nan 8.270 nan 0.000 0.480 34 D N -0.155 120.347 120.400 0.170 0.000 2.737 34 D HA -0.163 4.457 4.640 -0.034 0.000 0.238 34 D C -0.947 175.104 176.300 -0.415 0.000 1.157 34 D CA 0.482 54.448 54.000 -0.056 0.000 0.694 34 D CB -1.567 39.229 40.800 -0.006 0.000 1.021 34 D HN 0.364 nan 8.370 nan 0.000 0.420 35 C N 0.053 118.683 119.300 -1.116 0.000 2.564 35 C HA 0.878 5.318 4.460 -0.034 0.000 0.381 35 C C 0.293 174.550 174.990 -1.221 0.000 1.297 35 C CA -0.749 57.502 59.018 -1.279 0.000 1.846 35 C CB 1.680 28.404 27.740 -1.692 0.000 2.198 35 C HN 0.545 nan 8.230 nan 0.000 0.507 36 L N 0.432 121.203 121.223 -0.754 0.000 2.506 36 L HA 0.756 5.076 4.340 -0.034 0.000 0.257 36 L C -1.401 175.281 176.870 -0.313 0.000 0.964 36 L CA -0.118 54.452 54.840 -0.450 0.000 0.836 36 L CB 1.968 43.762 42.059 -0.442 0.000 1.384 36 L HN 0.468 nan 8.230 nan 0.000 0.410 37 V N 5.313 125.132 119.914 -0.159 0.000 2.407 37 V HA 0.497 4.597 4.120 -0.034 0.000 0.291 37 V C -0.438 175.603 176.094 -0.088 0.000 1.018 37 V CA -0.449 61.787 62.300 -0.107 0.000 0.842 37 V CB 1.486 33.300 31.823 -0.014 0.000 0.996 37 V HN 0.569 nan 8.190 nan 0.000 0.426 38 L N 4.348 125.501 121.223 -0.117 0.000 2.287 38 L HA 0.712 5.031 4.340 -0.034 0.000 0.287 38 L C -0.291 176.539 176.870 -0.067 0.000 1.022 38 L CA -0.379 54.400 54.840 -0.102 0.000 0.814 38 L CB 1.666 43.642 42.059 -0.138 0.000 1.217 38 L HN 0.620 nan 8.230 nan 0.000 0.420 39 E N 2.104 122.271 120.200 -0.055 0.000 2.234 39 E HA 0.525 4.855 4.350 -0.034 0.000 0.266 39 E C 0.087 176.613 176.600 -0.123 0.000 0.877 39 E CA -0.350 56.005 56.400 -0.075 0.000 0.758 39 E CB 2.112 31.793 29.700 -0.032 0.000 1.170 39 E HN 0.548 nan 8.360 nan 0.000 0.415 40 A N 4.997 127.669 122.820 -0.247 0.000 1.930 40 A HA 0.019 4.319 4.320 -0.034 0.000 0.217 40 A C 0.961 178.358 177.584 -0.312 0.000 1.175 40 A CA 0.842 52.657 52.037 -0.371 0.000 0.627 40 A CB -0.239 18.257 19.000 -0.841 0.000 0.815 40 A HN 0.605 nan 8.150 nan 0.000 0.443 41 R N 0.311 120.641 120.500 -0.283 0.000 2.649 41 R HA 0.237 4.557 4.340 -0.034 0.000 0.270 41 R C -0.095 176.192 176.300 -0.022 0.000 1.105 41 R CA 0.253 56.302 56.100 -0.085 0.000 1.193 41 R CB 0.151 30.442 30.300 -0.015 0.000 1.120 41 R HN 0.447 nan 8.270 nan 0.000 0.561 42 D N 0.362 120.773 120.400 0.020 0.000 2.395 42 D HA 0.016 4.635 4.640 -0.034 0.000 0.226 42 D C -0.178 176.138 176.300 0.027 0.000 1.146 42 D CA -0.221 53.792 54.000 0.022 0.000 0.830 42 D CB -0.038 40.779 40.800 0.028 0.000 0.958 42 D HN 0.477 nan 8.370 nan 0.000 0.501 43 R N -1.341 119.177 120.500 0.030 0.000 2.734 43 R HA 0.595 4.915 4.340 -0.034 0.000 0.271 43 R C -0.856 175.472 176.300 0.048 0.000 1.021 43 R CA -1.089 55.035 56.100 0.041 0.000 0.893 43 R CB 1.117 31.446 30.300 0.049 0.000 1.244 43 R HN -0.102 nan 8.270 nan 0.000 0.464 44 V N -1.568 118.380 119.914 0.058 0.000 3.234 44 V HA 0.878 4.977 4.120 -0.034 0.000 0.317 44 V C 0.922 177.064 176.094 0.081 0.000 1.081 44 V CA 0.377 62.721 62.300 0.073 0.000 1.037 44 V CB 0.830 32.706 31.823 0.087 0.000 1.148 44 V HN 1.199 nan 8.190 nan 0.000 0.453 45 G N -0.747 108.105 108.800 0.087 0.000 2.339 45 G HA2 0.161 4.101 3.960 -0.034 0.000 0.209 45 G HA3 0.161 4.101 3.960 -0.034 0.000 0.209 45 G C 1.587 176.528 174.900 0.069 0.000 1.015 45 G CA 0.698 45.846 45.100 0.081 0.000 0.635 45 G HN 2.657 nan 8.290 nan 0.000 0.499 46 G N 0.593 109.449 108.800 0.094 0.000 2.622 46 G HA2 -0.376 3.564 3.960 -0.034 0.000 0.307 46 G HA3 -0.376 3.564 3.960 -0.034 0.000 0.307 46 G C 0.798 175.752 174.900 0.090 0.000 1.226 46 G CA 1.301 46.459 45.100 0.097 0.000 0.997 46 G HN 1.207 nan 8.290 nan 0.000 0.551 47 R N 0.133 120.564 120.500 -0.114 0.000 2.343 47 R HA 0.259 4.578 4.340 -0.034 0.000 0.202 47 R C 0.376 176.493 176.300 -0.305 0.000 1.023 47 R CA 0.128 55.942 56.100 -0.477 0.000 1.084 47 R CB -0.313 29.630 30.300 -0.594 0.000 0.956 47 R HN 0.315 nan 8.270 nan 0.000 0.478 48 L N 1.515 122.674 121.223 -0.106 0.000 2.301 48 L HA 0.319 4.639 4.340 -0.034 0.000 0.278 48 L C -0.559 176.351 176.870 0.067 0.000 1.022 48 L CA -0.331 54.446 54.840 -0.107 0.000 0.854 48 L CB 1.307 43.270 42.059 -0.161 0.000 1.226 48 L HN 0.065 nan 8.230 nan 0.000 0.429 49 Q N 2.403 122.297 119.800 0.157 0.000 2.285 49 Q HA 0.417 4.737 4.340 -0.034 0.000 0.269 49 Q C -1.397 174.687 176.000 0.140 0.000 1.030 49 Q CA -0.511 55.402 55.803 0.182 0.000 0.788 49 Q CB 2.507 31.411 28.738 0.276 0.000 1.266 49 Q HN 0.444 nan 8.270 nan 0.000 0.438 50 T N 3.596 118.207 114.554 0.095 0.000 2.749 50 T HA 0.471 4.801 4.350 -0.034 0.000 0.287 50 T C -0.046 174.693 174.700 0.065 0.000 0.970 50 T CA -0.484 61.660 62.100 0.073 0.000 0.980 50 T CB 0.860 69.752 68.868 0.040 0.000 0.924 50 T HN 0.491 nan 8.240 nan 0.000 0.456 51 V N 1.500 121.466 119.914 0.085 0.000 3.093 51 V HA 0.831 4.931 4.120 -0.034 0.000 0.320 51 V C 0.014 176.165 176.094 0.095 0.000 1.093 51 V CA -0.744 61.601 62.300 0.075 0.000 1.016 51 V CB 1.720 33.581 31.823 0.063 0.000 1.096 51 V HN 0.727 nan 8.190 nan 0.000 0.452 52 T N 1.769 116.367 114.554 0.074 0.000 2.823 52 T HA 0.795 5.125 4.350 -0.034 0.000 0.279 52 T C 0.322 175.092 174.700 0.117 0.000 0.998 52 T CA 0.365 62.508 62.100 0.071 0.000 0.994 52 T CB 1.371 70.253 68.868 0.024 0.000 0.960 52 T HN 1.308 nan 8.240 nan 0.000 0.448 53 G N 0.531 109.439 108.800 0.179 0.000 3.264 53 G HA2 0.440 4.380 3.960 -0.034 0.000 0.168 53 G HA3 0.440 4.380 3.960 -0.034 0.000 0.168 53 G C -1.003 174.013 174.900 0.194 0.000 1.145 53 G CA -0.678 44.546 45.100 0.208 0.000 0.855 53 G HN 0.600 nan 8.290 nan 0.000 0.629 54 Y N 1.731 122.086 120.300 0.092 0.000 2.805 54 Y HA 0.084 4.627 4.550 -0.012 0.000 0.331 54 Y C 1.355 177.289 175.900 0.057 0.000 1.241 54 Y CA 1.457 59.592 58.100 0.058 0.000 1.546 54 Y CB -0.078 38.413 38.460 0.052 0.000 1.248 54 Y HN 0.678 nan 8.280 nan 0.000 0.559 55 Q N 3.733 123.265 119.800 -0.446 0.000 2.481 55 Q HA -0.267 4.053 4.340 -0.034 0.000 0.272 55 Q C 1.004 176.909 176.000 -0.159 0.000 1.157 55 Q CA 0.865 56.436 55.803 -0.386 0.000 0.935 55 Q CB -1.917 26.499 28.738 -0.536 0.000 1.338 55 Q HN 1.366 nan 8.270 nan 0.000 0.494 56 G N -0.077 108.672 108.800 -0.085 0.000 2.153 56 G HA2 -0.366 3.574 3.960 -0.034 0.000 0.252 56 G HA3 -0.366 3.574 3.960 -0.034 0.000 0.252 56 G C 0.082 174.947 174.900 -0.059 0.000 0.994 56 G CA 0.446 45.513 45.100 -0.056 0.000 0.698 56 G HN 0.368 nan 8.290 nan 0.000 0.521 57 R N 0.202 120.681 120.500 -0.035 0.000 2.543 57 R HA 0.457 4.776 4.340 -0.034 0.000 0.277 57 R C 0.333 176.463 176.300 -0.283 0.000 1.074 57 R CA 0.245 56.264 56.100 -0.135 0.000 1.076 57 R CB 0.573 30.868 30.300 -0.008 0.000 0.993 57 R HN 0.292 nan 8.270 nan 0.000 0.459 58 K N 2.467 122.573 120.400 -0.490 0.000 2.207 58 K HA 0.410 4.709 4.320 -0.034 0.000 0.255 58 K C -1.260 174.907 176.600 -0.721 0.000 0.941 58 K CA -0.608 55.431 56.287 -0.413 0.000 0.825 58 K CB 1.598 33.981 32.500 -0.195 0.000 1.119 58 K HN 0.395 nan 8.250 nan 0.000 0.430 59 Y N -0.146 120.171 120.300 0.028 0.000 2.504 59 Y HA 0.171 4.703 4.550 -0.030 0.000 0.344 59 Y C -0.605 175.299 175.900 0.006 0.000 1.023 59 Y CA -1.215 56.903 58.100 0.029 0.000 1.020 59 Y CB 1.624 40.106 38.460 0.037 0.000 1.282 59 Y HN 0.459 nan 8.280 nan 0.000 0.454 60 D N 2.513 122.982 120.400 0.115 0.000 2.336 60 D HA 0.115 4.735 4.640 -0.034 0.000 0.249 60 D C 0.412 176.781 176.300 0.116 0.000 1.213 60 D CA 0.293 54.331 54.000 0.064 0.000 0.870 60 D CB 1.720 42.489 40.800 -0.050 0.000 1.076 60 D HN 0.562 nan 8.370 nan 0.000 0.483 61 I N 2.486 123.157 120.570 0.170 0.000 3.728 61 I HA 0.125 4.275 4.170 -0.034 0.000 0.307 61 I C 1.225 177.606 176.117 0.440 0.000 1.276 61 I CA 0.337 61.763 61.300 0.210 0.000 1.285 61 I CB 0.287 38.348 38.000 0.103 0.000 1.038 61 I HN 0.379 nan 8.210 nan 0.000 0.445 62 G N -0.398 108.626 108.800 0.372 0.000 3.392 62 G HA2 0.570 4.509 3.960 -0.034 0.000 0.188 62 G HA3 0.570 4.509 3.960 -0.034 0.000 0.188 62 G C -0.189 174.714 174.900 0.004 0.000 1.485 62 G CA 0.029 45.245 45.100 0.193 0.000 0.943 62 G HN 0.345 nan 8.290 nan 0.000 0.627 63 A N -0.674 122.050 122.820 -0.162 0.000 2.531 63 A HA 0.502 4.802 4.320 -0.034 0.000 0.236 63 A C 1.018 178.562 177.584 -0.067 0.000 1.062 63 A CA 0.904 52.835 52.037 -0.177 0.000 0.760 63 A CB 0.562 19.244 19.000 -0.531 0.000 0.995 63 A HN 0.508 nan 8.150 nan 0.000 0.501 64 S N 0.637 116.332 115.700 -0.007 0.000 2.670 64 S HA 0.178 4.627 4.470 -0.034 0.000 0.241 64 S C 0.069 174.297 174.600 -0.621 0.000 1.077 64 S CA -0.242 57.717 58.200 -0.401 0.000 0.899 64 S CB 0.139 62.859 63.200 -0.800 0.000 0.835 64 S HN 0.754 nan 8.310 nan 0.000 0.481 65 W N 2.078 123.264 121.300 -0.189 0.000 2.639 65 W HA 0.467 5.109 4.660 -0.029 0.000 0.347 65 W C -0.400 175.788 176.519 -0.551 0.000 1.067 65 W CA -0.549 56.535 57.345 -0.434 0.000 1.218 65 W CB 0.418 29.553 29.460 -0.542 0.000 1.393 65 W HN 0.122 nan 8.180 nan 0.000 0.557 66 H N 2.264 121.185 119.070 -0.249 0.000 2.640 66 H HA 0.209 4.744 4.556 -0.035 0.000 0.297 66 H C 0.303 175.380 175.328 -0.418 0.000 1.073 66 H CA 0.078 55.961 56.048 -0.275 0.000 1.305 66 H CB 0.575 30.116 29.762 -0.368 0.000 1.404 66 H HN 0.201 nan 8.280 nan 0.000 0.459 67 H N 1.767 120.845 119.070 0.014 0.000 2.499 67 H HA 0.030 4.566 4.556 -0.033 0.000 0.352 67 H C 0.367 175.596 175.328 -0.166 0.000 1.237 67 H CA -0.377 55.568 56.048 -0.171 0.000 1.343 67 H CB 0.912 30.559 29.762 -0.191 0.000 1.578 67 H HN 0.641 nan 8.280 nan 0.000 0.577 68 D N 0.628 121.022 120.400 -0.010 0.000 2.697 68 D HA -0.156 4.464 4.640 -0.034 0.000 0.235 68 D C 1.161 177.359 176.300 -0.170 0.000 1.167 68 D CA 1.099 55.098 54.000 -0.002 0.000 0.656 68 D CB -1.503 39.371 40.800 0.122 0.000 1.025 68 D HN 0.773 nan 8.370 nan 0.000 0.419 69 T N -3.060 111.326 114.554 -0.279 0.000 2.996 69 T HA -0.111 4.219 4.350 -0.034 0.000 0.271 69 T C 2.073 176.704 174.700 -0.115 0.000 1.126 69 T CA 0.439 62.269 62.100 -0.450 0.000 1.103 69 T CB 0.006 68.360 68.868 -0.856 0.000 0.870 69 T HN 0.424 nan 8.240 nan 0.000 0.528 70 L N 1.369 122.569 121.223 -0.039 0.000 2.217 70 L HA 0.037 4.357 4.340 -0.034 0.000 0.211 70 L C 2.836 179.721 176.870 0.026 0.000 1.107 70 L CA 1.572 56.428 54.840 0.026 0.000 0.783 70 L CB -0.382 41.700 42.059 0.038 0.000 0.919 70 L HN 0.582 nan 8.230 nan 0.000 0.442 71 T N -6.281 108.263 114.554 -0.017 0.000 2.986 71 T HA 0.061 4.391 4.350 -0.034 0.000 0.264 71 T C 0.838 175.471 174.700 -0.113 0.000 0.964 71 T CA -0.417 61.669 62.100 -0.023 0.000 0.895 71 T CB -0.237 68.639 68.868 0.013 0.000 1.163 71 T HN -0.018 nan 8.240 nan 0.000 0.517 72 N N 4.496 123.038 118.700 -0.263 0.000 2.394 72 N HA 0.047 4.766 4.740 -0.034 0.000 0.277 72 N C -1.132 174.230 175.510 -0.247 0.000 1.346 72 N CA -1.403 51.333 53.050 -0.523 0.000 0.910 72 N CB 1.254 39.408 38.487 -0.555 0.000 1.201 72 N HN 0.195 nan 8.380 nan 0.000 0.488 73 P HA -0.182 nan 4.420 nan 0.000 0.218 73 P C 1.563 178.620 177.300 -0.406 0.000 1.149 73 P CA 0.578 63.611 63.100 -0.112 0.000 0.817 73 P CB 0.395 32.198 31.700 0.172 0.000 0.785 74 L N -0.643 120.162 121.223 -0.698 0.000 2.027 74 L HA -0.065 4.255 4.340 -0.034 0.000 0.206 74 L C 2.526 179.098 176.870 -0.497 0.000 1.074 74 L CA 1.638 55.911 54.840 -0.945 0.000 0.745 74 L CB -1.813 39.718 42.059 -0.881 0.000 0.898 74 L HN -0.185 nan 8.230 nan 0.000 0.433 75 F N -0.051 119.584 119.950 -0.526 0.000 2.095 75 F HA -0.222 4.284 4.527 -0.035 0.000 0.298 75 F C 2.048 177.569 175.800 -0.466 0.000 1.104 75 F CA 1.869 59.442 58.000 -0.711 0.000 1.232 75 F CB -0.482 38.103 39.000 -0.692 0.000 0.987 75 F HN 0.074 nan 8.300 nan 0.000 0.475 76 L N 0.102 121.039 121.223 -0.476 0.000 2.127 76 L HA -0.216 4.103 4.340 -0.034 0.000 0.211 76 L C 2.502 179.162 176.870 -0.350 0.000 1.089 76 L CA 1.829 56.424 54.840 -0.409 0.000 0.757 76 L CB -0.783 41.195 42.059 -0.135 0.000 0.899 76 L HN 0.299 nan 8.230 nan 0.000 0.434 77 E N -0.086 119.936 120.200 -0.298 0.000 2.072 77 E HA -0.196 4.134 4.350 -0.034 0.000 0.190 77 E C 2.062 178.548 176.600 -0.190 0.000 0.982 77 E CA 0.756 57.054 56.400 -0.170 0.000 0.803 77 E CB 0.240 29.880 29.700 -0.100 0.000 0.755 77 E HN 0.362 nan 8.360 nan 0.000 0.453 78 E N 0.237 120.257 120.200 -0.298 0.000 2.072 78 E HA -0.160 4.170 4.350 -0.034 0.000 0.191 78 E C 1.962 178.490 176.600 -0.120 0.000 0.985 78 E CA 0.969 57.254 56.400 -0.191 0.000 0.801 78 E CB -0.200 29.364 29.700 -0.227 0.000 0.750 78 E HN 0.335 nan 8.360 nan 0.000 0.452 79 A N 1.195 123.797 122.820 -0.364 0.000 1.902 79 A HA -0.237 4.063 4.320 -0.034 0.000 0.217 79 A C 2.188 179.721 177.584 -0.086 0.000 1.181 79 A CA 1.821 53.753 52.037 -0.174 0.000 0.623 79 A CB -0.450 18.235 19.000 -0.524 0.000 0.818 79 A HN 0.142 nan 8.150 nan 0.000 0.443 80 Q N 0.050 119.775 119.800 -0.125 0.000 2.084 80 Q HA -0.082 4.238 4.340 -0.034 0.000 0.202 80 Q C 1.831 177.804 176.000 -0.045 0.000 0.978 80 Q CA 1.676 57.439 55.803 -0.066 0.000 0.844 80 Q CB -0.539 28.164 28.738 -0.058 0.000 0.898 80 Q HN 0.664 nan 8.270 nan 0.000 0.426 81 L N -0.536 120.657 121.223 -0.050 0.000 2.012 81 L HA -0.195 4.124 4.340 -0.034 0.000 0.210 81 L C 2.425 179.266 176.870 -0.048 0.000 1.073 81 L CA 1.530 56.346 54.840 -0.039 0.000 0.748 81 L CB -0.578 41.461 42.059 -0.034 0.000 0.891 81 L HN 0.166 nan 8.230 nan 0.000 0.431 82 S N -0.132 115.531 115.700 -0.061 0.000 2.399 82 S HA -0.157 4.293 4.470 -0.034 0.000 0.231 82 S C 1.805 176.368 174.600 -0.062 0.000 1.022 82 S CA 1.046 59.189 58.200 -0.095 0.000 0.983 82 S CB -0.285 62.802 63.200 -0.188 0.000 0.803 82 S HN 0.241 nan 8.310 nan 0.000 0.480 83 L N 2.229 123.431 121.223 -0.034 0.000 2.201 83 L HA 0.022 4.342 4.340 -0.034 0.000 0.212 83 L C 1.421 178.277 176.870 -0.023 0.000 1.105 83 L CA 1.568 56.396 54.840 -0.020 0.000 0.775 83 L CB -0.503 41.551 42.059 -0.010 0.000 0.913 83 L HN 0.156 nan 8.230 nan 0.000 0.440 84 N N -0.419 118.265 118.700 -0.027 0.000 2.409 84 N HA -0.042 4.678 4.740 -0.034 0.000 0.174 84 N C 0.749 176.243 175.510 -0.027 0.000 1.037 84 N CA 1.142 54.178 53.050 -0.023 0.000 0.898 84 N CB 0.044 38.519 38.487 -0.019 0.000 1.010 84 N HN 0.596 nan 8.380 nan 0.000 0.445 85 D N -1.642 118.737 120.400 -0.035 0.000 2.469 85 D HA 0.178 4.798 4.640 -0.034 0.000 0.213 85 D C 1.139 177.413 176.300 -0.045 0.000 1.135 85 D CA 0.233 54.211 54.000 -0.037 0.000 0.834 85 D CB -0.196 40.581 40.800 -0.038 0.000 1.009 85 D HN 0.092 nan 8.370 nan 0.000 0.507 86 G N 0.955 109.725 108.800 -0.051 0.000 2.186 86 G HA2 -0.378 3.562 3.960 -0.034 0.000 0.266 86 G HA3 -0.378 3.562 3.960 -0.034 0.000 0.266 86 G C 0.203 175.057 174.900 -0.076 0.000 0.982 86 G CA 0.248 45.313 45.100 -0.058 0.000 0.670 86 G HN 0.457 nan 8.290 nan 0.000 0.533 87 R N 0.376 120.824 120.500 -0.087 0.000 2.441 87 R HA 0.449 4.769 4.340 -0.034 0.000 0.284 87 R C 0.061 176.266 176.300 -0.159 0.000 1.070 87 R CA -0.051 55.989 56.100 -0.100 0.000 1.047 87 R CB 0.614 30.863 30.300 -0.084 0.000 1.016 87 R HN 0.140 nan 8.270 nan 0.000 0.477 88 T N 3.286 117.745 114.554 -0.158 0.000 2.761 88 T HA 0.169 4.499 4.350 -0.034 0.000 0.296 88 T C 1.031 175.584 174.700 -0.244 0.000 0.934 88 T CA -0.112 61.852 62.100 -0.227 0.000 1.091 88 T CB 0.763 69.544 68.868 -0.145 0.000 0.896 88 T HN 0.474 nan 8.240 nan 0.000 0.515 89 R N 1.438 121.685 120.500 -0.423 0.000 2.469 89 R HA 0.294 4.614 4.340 -0.034 0.000 0.250 89 R C -0.467 175.768 176.300 -0.109 0.000 0.909 89 R CA 0.090 56.039 56.100 -0.251 0.000 1.050 89 R CB 0.647 30.851 30.300 -0.160 0.000 1.256 89 R HN 0.681 nan 8.270 nan 0.000 0.550 90 F N -3.340 116.628 119.950 0.030 0.000 2.807 90 F HA 0.572 5.080 4.527 -0.031 0.000 0.316 90 F C -1.535 174.332 175.800 0.113 0.000 1.162 90 F CA -1.622 56.410 58.000 0.053 0.000 0.910 90 F CB 1.064 40.120 39.000 0.093 0.000 1.314 90 F HN -0.335 nan 8.300 nan 0.000 0.454 91 V N 1.650 121.822 119.914 0.429 0.000 2.668 91 V HA 0.570 4.669 4.120 -0.034 0.000 0.304 91 V C -1.604 174.684 176.094 0.323 0.000 1.071 91 V CA -0.792 61.732 62.300 0.373 0.000 0.894 91 V CB 1.708 33.669 31.823 0.229 0.000 1.008 91 V HN 0.689 nan 8.190 nan 0.000 0.425 92 F N 6.350 126.462 119.950 0.270 0.000 2.490 92 F HA 0.295 4.801 4.527 -0.035 0.000 0.357 92 F C 1.348 177.240 175.800 0.154 0.000 1.166 92 F CA -0.146 57.966 58.000 0.186 0.000 1.116 92 F CB 0.592 39.670 39.000 0.130 0.000 1.171 92 F HN 0.734 nan 8.300 nan 0.000 0.576 93 D N 0.437 120.989 120.400 0.253 0.000 2.388 93 D HA -0.009 4.611 4.640 -0.034 0.000 0.221 93 D C -0.084 176.314 176.300 0.164 0.000 1.133 93 D CA -0.176 53.936 54.000 0.186 0.000 0.831 93 D CB -0.323 40.555 40.800 0.131 0.000 0.962 93 D HN 0.213 nan 8.370 nan 0.000 0.502 94 D N 0.917 121.422 120.400 0.174 0.000 2.423 94 D HA 0.212 4.832 4.640 -0.034 0.000 0.238 94 D C -0.132 176.230 176.300 0.105 0.000 1.142 94 D CA 0.711 54.791 54.000 0.135 0.000 0.884 94 D CB 1.226 42.110 40.800 0.139 0.000 1.199 94 D HN 0.163 nan 8.370 nan 0.000 0.438 95 D N -0.031 120.421 120.400 0.086 0.000 2.665 95 D HA 0.126 4.745 4.640 -0.034 0.000 0.287 95 D C -1.052 175.305 176.300 0.096 0.000 1.266 95 D CA -0.575 53.451 54.000 0.044 0.000 0.830 95 D CB 1.320 42.096 40.800 -0.041 0.000 1.356 95 D HN 0.091 nan 8.370 nan 0.000 0.437 96 N N 0.984 119.720 118.700 0.060 0.000 2.442 96 N HA 0.149 4.869 4.740 -0.034 0.000 0.265 96 N C -0.254 175.308 175.510 0.087 0.000 1.138 96 N CA 0.087 53.199 53.050 0.103 0.000 0.956 96 N CB 0.117 38.616 38.487 0.020 0.000 1.067 96 N HN 0.192 nan 8.380 nan 0.000 0.474 97 F N 1.760 121.650 119.950 -0.100 0.000 2.529 97 F HA 0.197 4.705 4.527 -0.032 0.000 0.365 97 F C 1.234 176.854 175.800 -0.300 0.000 1.102 97 F CA -0.084 57.755 58.000 -0.268 0.000 1.271 97 F CB 0.438 39.115 39.000 -0.538 0.000 1.120 97 F HN 0.235 nan 8.300 nan 0.000 0.579 98 I N 4.583 125.029 120.570 -0.207 0.000 2.321 98 I HA 0.185 4.335 4.170 -0.034 0.000 0.291 98 I C -0.964 175.052 176.117 -0.168 0.000 0.998 98 I CA -0.615 60.618 61.300 -0.112 0.000 1.227 98 I CB 0.753 38.695 38.000 -0.096 0.000 1.368 98 I HN 0.436 nan 8.210 nan 0.000 0.466 99 Y N 6.738 127.126 120.300 0.146 0.000 2.341 99 Y HA 0.567 5.098 4.550 -0.032 0.000 0.337 99 Y C 0.076 176.041 175.900 0.108 0.000 1.014 99 Y CA -0.599 57.596 58.100 0.158 0.000 1.111 99 Y CB 1.541 40.096 38.460 0.158 0.000 1.194 99 Y HN 0.327 nan 8.280 nan 0.000 0.462 100 I N 2.881 123.619 120.570 0.280 0.000 2.498 100 I HA 0.251 4.400 4.170 -0.034 0.000 0.290 100 I C -1.095 175.181 176.117 0.265 0.000 1.032 100 I CA -0.700 60.725 61.300 0.209 0.000 1.073 100 I CB 1.997 40.093 38.000 0.158 0.000 1.251 100 I HN 0.566 nan 8.210 nan 0.000 0.426 101 D N 3.810 124.303 120.400 0.155 0.000 2.185 101 D HA 0.136 4.755 4.640 -0.034 0.000 0.247 101 D C 0.912 177.168 176.300 -0.073 0.000 1.027 101 D CA -0.382 53.682 54.000 0.107 0.000 0.861 101 D CB 1.791 42.640 40.800 0.082 0.000 1.202 101 D HN 0.621 nan 8.370 nan 0.000 0.453 102 E N 1.750 121.669 120.200 -0.468 0.000 2.085 102 E HA -0.228 4.102 4.350 -0.034 0.000 0.194 102 E C 0.809 177.186 176.600 -0.373 0.000 0.994 102 E CA 1.289 57.193 56.400 -0.826 0.000 0.801 102 E CB 0.294 28.932 29.700 -1.770 0.000 0.743 102 E HN 0.495 nan 8.360 nan 0.000 0.453 103 E N 0.047 120.096 120.200 -0.252 0.000 2.057 103 E HA -0.087 4.243 4.350 -0.034 0.000 0.190 103 E C 2.159 178.721 176.600 -0.064 0.000 0.969 103 E CA 0.599 56.919 56.400 -0.132 0.000 0.812 103 E CB -0.314 29.333 29.700 -0.088 0.000 0.777 103 E HN 0.176 nan 8.360 nan 0.000 0.455 104 R N 0.567 121.046 120.500 -0.035 0.000 2.236 104 R HA 0.017 4.336 4.340 -0.034 0.000 0.208 104 R C 0.929 177.200 176.300 -0.050 0.000 1.036 104 R CA 0.961 57.035 56.100 -0.043 0.000 1.001 104 R CB 0.052 30.297 30.300 -0.091 0.000 0.896 104 R HN 0.231 nan 8.270 nan 0.000 0.464 105 G N 0.696 109.474 108.800 -0.036 0.000 2.498 105 G HA2 -0.327 3.613 3.960 -0.034 0.000 0.245 105 G HA3 -0.327 3.613 3.960 -0.034 0.000 0.245 105 G C -1.014 173.890 174.900 0.007 0.000 1.204 105 G CA -0.105 44.992 45.100 -0.006 0.000 0.933 105 G HN 0.370 nan 8.290 nan 0.000 0.574 106 R N 0.136 120.647 120.500 0.018 0.000 2.537 106 R HA 0.359 4.679 4.340 -0.034 0.000 0.280 106 R C 1.176 177.485 176.300 0.014 0.000 1.058 106 R CA 0.647 56.774 56.100 0.044 0.000 1.057 106 R CB 0.762 31.092 30.300 0.050 0.000 0.973 106 R HN 1.229 nan 8.270 nan 0.000 0.438 107 V N -1.871 118.071 119.914 0.047 0.000 3.276 107 V HA 0.094 4.194 4.120 -0.034 0.000 0.319 107 V C 0.008 176.152 176.094 0.084 0.000 1.476 107 V CA -0.538 61.751 62.300 -0.019 0.000 1.097 107 V CB 0.043 31.762 31.823 -0.172 0.000 0.988 107 V HN 0.720 nan 8.190 nan 0.000 0.473 108 D N -0.007 120.512 120.400 0.198 0.000 2.304 108 D HA 0.089 4.709 4.640 -0.034 0.000 0.247 108 D C 0.563 177.017 176.300 0.257 0.000 1.089 108 D CA -0.188 53.995 54.000 0.304 0.000 0.910 108 D CB 0.498 41.520 40.800 0.371 0.000 1.199 108 D HN 0.392 nan 8.370 nan 0.000 0.426 109 H N 0.066 119.215 119.070 0.132 0.000 2.557 109 H HA -0.209 4.327 4.556 -0.033 0.000 0.319 109 H C -0.889 174.475 175.328 0.059 0.000 1.102 109 H CA 0.677 56.778 56.048 0.089 0.000 1.126 109 H CB -0.644 29.170 29.762 0.087 0.000 1.498 109 H HN 0.526 nan 8.280 nan 0.000 0.411 110 D N 1.426 121.827 120.400 0.001 0.000 2.313 110 D HA 0.039 4.658 4.640 -0.034 0.000 0.239 110 D C 1.402 177.652 176.300 -0.083 0.000 1.142 110 D CA -0.033 53.946 54.000 -0.034 0.000 0.847 110 D CB 0.721 41.511 40.800 -0.017 0.000 1.082 110 D HN 0.669 nan 8.370 nan 0.000 0.480 111 K N 2.830 123.173 120.400 -0.095 0.000 2.362 111 K HA -0.196 4.104 4.320 -0.034 0.000 0.202 111 K C 1.269 177.843 176.600 -0.044 0.000 1.045 111 K CA 1.263 57.498 56.287 -0.087 0.000 0.936 111 K CB 0.309 32.771 32.500 -0.062 0.000 0.747 111 K HN 0.427 nan 8.250 nan 0.000 0.467 112 E N 0.741 120.924 120.200 -0.028 0.000 2.256 112 E HA 0.060 4.390 4.350 -0.034 0.000 0.198 112 E C 1.956 178.558 176.600 0.003 0.000 0.908 112 E CA -0.107 56.288 56.400 -0.008 0.000 0.915 112 E CB 0.167 29.866 29.700 -0.002 0.000 0.890 112 E HN 0.293 nan 8.360 nan 0.000 0.484 113 L N 0.860 122.081 121.223 -0.004 0.000 2.131 113 L HA 0.057 4.376 4.340 -0.034 0.000 0.206 113 L C 1.059 177.941 176.870 0.020 0.000 1.087 113 L CA 0.445 55.293 54.840 0.013 0.000 0.767 113 L CB -0.243 41.806 42.059 -0.016 0.000 0.917 113 L HN 0.225 nan 8.230 nan 0.000 0.441 114 L N 0.174 121.398 121.223 0.002 0.000 3.829 114 L HA -0.289 4.030 4.340 -0.034 0.000 0.440 114 L C 1.439 178.327 176.870 0.030 0.000 1.192 114 L CA -0.196 54.649 54.840 0.009 0.000 0.848 114 L CB -1.581 40.484 42.059 0.011 0.000 1.744 114 L HN 0.340 nan 8.230 nan 0.000 0.920 115 L N -0.808 120.429 121.223 0.024 0.000 2.079 115 L HA -0.219 4.101 4.340 -0.034 0.000 0.210 115 L C 2.321 179.198 176.870 0.013 0.000 1.081 115 L CA 1.769 56.618 54.840 0.015 0.000 0.752 115 L CB -0.200 41.841 42.059 -0.031 0.000 0.896 115 L HN 0.401 nan 8.230 nan 0.000 0.433 116 E N 0.423 120.643 120.200 0.033 0.000 2.110 116 E HA -0.184 4.146 4.350 -0.034 0.000 0.193 116 E C 2.152 178.786 176.600 0.056 0.000 0.988 116 E CA 1.144 57.578 56.400 0.058 0.000 0.804 116 E CB -0.187 29.582 29.700 0.115 0.000 0.745 116 E HN 0.456 nan 8.360 nan 0.000 0.458 117 I N 0.217 120.819 120.570 0.053 0.000 2.286 117 I HA -0.201 3.948 4.170 -0.034 0.000 0.245 117 I C 2.180 178.325 176.117 0.047 0.000 1.104 117 I CA 0.937 62.266 61.300 0.049 0.000 1.397 117 I CB -0.317 37.709 38.000 0.044 0.000 1.072 117 I HN 0.090 nan 8.210 nan 0.000 0.417 118 V N -1.706 118.241 119.914 0.055 0.000 2.667 118 V HA -0.197 3.902 4.120 -0.034 0.000 0.252 118 V C 1.972 178.065 176.094 -0.002 0.000 1.065 118 V CA 1.970 64.313 62.300 0.072 0.000 1.083 118 V CB -0.828 31.070 31.823 0.125 0.000 0.692 118 V HN 0.356 nan 8.190 nan 0.000 0.468 119 D N 1.614 122.016 120.400 0.002 0.000 2.144 119 D HA -0.223 4.396 4.640 -0.034 0.000 0.200 119 D C 1.976 178.266 176.300 -0.017 0.000 0.978 119 D CA 1.741 55.734 54.000 -0.011 0.000 0.833 119 D CB -0.332 40.499 40.800 0.051 0.000 0.961 119 D HN 0.556 nan 8.370 nan 0.000 0.470 120 N N 0.002 118.707 118.700 0.008 0.000 2.188 120 N HA -0.128 4.592 4.740 -0.034 0.000 0.184 120 N C 0.663 176.157 175.510 -0.027 0.000 1.018 120 N CA 0.656 53.711 53.050 0.009 0.000 0.858 120 N CB 0.007 38.512 38.487 0.030 0.000 0.989 120 N HN 0.308 nan 8.380 nan 0.000 0.426 124 K N 2.167 122.495 120.400 -0.119 0.000 2.097 124 K HA 0.156 4.456 4.320 -0.034 0.000 0.205 124 K C 1.575 178.164 176.600 -0.019 0.000 1.050 124 K CA 1.533 57.795 56.287 -0.041 0.000 0.938 124 K CB -0.615 31.890 32.500 0.009 0.000 0.718 124 K HN 0.331 nan 8.250 nan 0.000 0.442 125 F N 0.755 120.622 119.950 -0.138 0.000 2.095 125 F HA -0.152 4.355 4.527 -0.034 0.000 0.298 125 F C 1.867 177.597 175.800 -0.117 0.000 1.104 125 F CA 1.829 59.784 58.000 -0.074 0.000 1.232 125 F CB -0.770 38.228 39.000 -0.003 0.000 0.987 125 F HN 0.084 nan 8.300 nan 0.000 0.475 126 A N -0.040 122.667 122.820 -0.188 0.000 1.877 126 A HA -0.252 4.048 4.320 -0.034 0.000 0.216 126 A C 2.275 179.809 177.584 -0.083 0.000 1.186 126 A CA 1.835 53.759 52.037 -0.189 0.000 0.620 126 A CB -1.154 17.605 19.000 -0.402 0.000 0.822 126 A HN 0.595 nan 8.150 nan 0.000 0.443 127 E N -0.068 120.078 120.200 -0.090 0.000 2.023 127 E HA -0.202 4.127 4.350 -0.034 0.000 0.196 127 E C 1.951 178.517 176.600 -0.055 0.000 1.003 127 E CA 1.487 57.881 56.400 -0.010 0.000 0.809 127 E CB -0.265 29.428 29.700 -0.012 0.000 0.755 127 E HN 0.622 nan 8.360 nan 0.000 0.449 128 L N 0.544 121.688 121.223 -0.131 0.000 2.131 128 L HA -0.170 4.150 4.340 -0.034 0.000 0.210 128 L C 2.609 179.315 176.870 -0.273 0.000 1.092 128 L CA 1.116 55.860 54.840 -0.161 0.000 0.759 128 L CB -0.382 41.588 42.059 -0.147 0.000 0.903 128 L HN 0.189 nan 8.230 nan 0.000 0.435 129 E N 0.158 120.080 120.200 -0.463 0.000 2.077 129 E HA -0.083 4.246 4.350 -0.034 0.000 0.193 129 E C 0.440 176.618 176.600 -0.703 0.000 0.989 129 E CA 1.127 57.099 56.400 -0.715 0.000 0.800 129 E CB 0.083 29.156 29.700 -1.045 0.000 0.746 129 E HN 0.279 nan 8.360 nan 0.000 0.452 139 C N 0.015 119.433 119.300 0.196 0.000 3.277 139 C HA 0.923 5.363 4.460 -0.034 0.000 0.367 139 C C 0.352 175.434 174.990 0.154 0.000 1.949 139 C CA -0.602 58.508 59.018 0.153 0.000 1.428 139 C CB 0.978 28.815 27.740 0.162 0.000 2.409 139 C HN 0.615 nan 8.230 nan 0.000 0.460 140 S N -0.403 115.393 115.700 0.160 0.000 2.654 140 S HA 0.415 4.865 4.470 -0.034 0.000 0.283 140 S C 0.432 175.205 174.600 0.289 0.000 1.180 140 S CA -0.384 57.934 58.200 0.196 0.000 1.021 140 S CB 0.553 63.859 63.200 0.176 0.000 1.018 140 S HN 1.002 nan 8.310 nan 0.000 0.532 141 F N 1.495 121.535 119.950 0.151 0.000 2.091 141 F HA -0.176 4.331 4.527 -0.034 0.000 0.299 141 F C 1.873 177.785 175.800 0.186 0.000 1.103 141 F CA 1.774 59.896 58.000 0.203 0.000 1.228 141 F CB -0.253 38.880 39.000 0.223 0.000 0.984 141 F HN 0.756 nan 8.300 nan 0.000 0.477 142 F N 1.770 121.617 119.950 -0.172 0.000 2.091 142 F HA -0.292 4.215 4.527 -0.034 0.000 0.299 142 F C 2.396 177.966 175.800 -0.384 0.000 1.103 142 F CA 2.294 59.848 58.000 -0.743 0.000 1.228 142 F CB -0.980 37.339 39.000 -1.136 0.000 0.984 142 F HN 0.064 nan 8.300 nan 0.000 0.477 143 Q N -0.204 119.399 119.800 -0.330 0.000 2.124 143 Q HA -0.191 4.129 4.340 -0.034 0.000 0.202 143 Q C 2.179 178.098 176.000 -0.134 0.000 0.977 143 Q CA 1.686 57.307 55.803 -0.303 0.000 0.850 143 Q CB -0.449 28.275 28.738 -0.023 0.000 0.901 143 Q HN 0.509 nan 8.270 nan 0.000 0.429 144 L N 0.101 121.371 121.223 0.078 0.000 2.046 144 L HA -0.078 4.241 4.340 -0.034 0.000 0.208 144 L C 0.922 177.925 176.870 0.222 0.000 1.077 144 L CA 1.175 56.171 54.840 0.261 0.000 0.747 144 L CB -0.270 42.067 42.059 0.464 0.000 0.896 144 L HN -0.091 nan 8.230 nan 0.000 0.432 148 Y N 2.811 122.874 120.300 -0.395 0.000 2.128 148 Y HA -0.111 4.419 4.550 -0.033 0.000 0.284 148 Y C 1.716 177.357 175.900 -0.432 0.000 1.154 148 Y CA 2.094 59.664 58.100 -0.883 0.000 1.149 148 Y CB -0.204 37.745 38.460 -0.852 0.000 0.976 148 Y HN 0.124 nan 8.280 nan 0.000 0.505 149 L N -0.400 120.649 121.223 -0.290 0.000 2.012 149 L HA -0.280 4.039 4.340 -0.034 0.000 0.210 149 L C 2.575 179.252 176.870 -0.322 0.000 1.073 149 L CA 1.561 56.229 54.840 -0.286 0.000 0.748 149 L CB -0.764 41.254 42.059 -0.070 0.000 0.891 149 L HN 0.319 nan 8.230 nan 0.000 0.431 150 L N -0.703 120.369 121.223 -0.251 0.000 2.083 150 L HA -0.243 4.077 4.340 -0.034 0.000 0.209 150 L C 2.715 179.449 176.870 -0.228 0.000 1.083 150 L CA 1.276 55.987 54.840 -0.214 0.000 0.752 150 L CB -0.360 41.609 42.059 -0.151 0.000 0.899 150 L HN 0.400 nan 8.230 nan 0.000 0.433 151 Q N -0.302 119.344 119.800 -0.257 0.000 2.172 151 Q HA -0.117 4.203 4.340 -0.034 0.000 0.200 151 Q C 1.541 177.399 176.000 -0.236 0.000 0.964 151 Q CA 0.903 56.587 55.803 -0.199 0.000 0.855 151 Q CB 0.363 29.025 28.738 -0.126 0.000 0.918 151 Q HN 0.285 nan 8.270 nan 0.000 0.444 152 R N 0.284 120.535 120.500 -0.414 0.000 2.432 152 R HA 0.093 4.412 4.340 -0.034 0.000 0.260 152 R C 1.730 177.818 176.300 -0.353 0.000 0.935 152 R CA 0.110 56.020 56.100 -0.316 0.000 1.080 152 R CB -0.004 29.967 30.300 -0.549 0.000 1.155 152 R HN 0.387 nan 8.270 nan 0.000 0.531 153 R N 0.689 120.969 120.500 -0.368 0.000 2.133 153 R HA -0.219 4.101 4.340 -0.034 0.000 0.247 153 R C 1.650 177.731 176.300 -0.365 0.000 1.151 153 R CA 1.621 57.534 56.100 -0.311 0.000 0.971 153 R CB -0.542 29.596 30.300 -0.269 0.000 0.866 153 R HN 0.211 nan 8.270 nan 0.000 0.447 154 Q N 0.458 119.898 119.800 -0.600 0.000 2.226 154 Q HA -0.103 4.217 4.340 -0.034 0.000 0.204 154 Q C 0.482 176.049 176.000 -0.721 0.000 0.975 154 Q CA 1.384 56.728 55.803 -0.766 0.000 0.866 154 Q CB 0.064 28.119 28.738 -1.139 0.000 0.915 154 Q HN 0.574 nan 8.270 nan 0.000 0.440 155 F N -0.054 119.841 119.950 -0.092 0.000 2.708 155 F HA 0.346 4.853 4.527 -0.034 0.000 0.300 155 F C -0.340 175.429 175.800 -0.052 0.000 1.118 155 F CA -0.426 57.536 58.000 -0.064 0.000 1.307 155 F CB 0.597 39.560 39.000 -0.060 0.000 0.986 155 F HN -0.142 nan 8.300 nan 0.000 0.522 156 L N 0.641 121.870 121.223 0.010 0.000 2.386 156 L HA 0.469 4.789 4.340 -0.034 0.000 0.271 156 L C 0.378 177.250 176.870 0.004 0.000 0.993 156 L CA -0.956 53.898 54.840 0.023 0.000 0.819 156 L CB 2.351 44.405 42.059 -0.009 0.000 1.294 156 L HN 0.090 nan 8.230 nan 0.000 0.414 157 T N -2.015 112.560 114.554 0.035 0.000 2.788 157 T HA 0.151 4.480 4.350 -0.034 0.000 0.287 157 T C 0.916 175.634 174.700 0.029 0.000 1.007 157 T CA -0.476 61.640 62.100 0.028 0.000 1.005 157 T CB 0.884 69.778 68.868 0.045 0.000 1.012 157 T HN 0.499 nan 8.240 nan 0.000 0.530 158 N N 0.936 119.649 118.700 0.022 0.000 2.043 158 N HA -0.104 4.616 4.740 -0.034 0.000 0.193 158 N C 1.436 176.982 175.510 0.060 0.000 1.037 158 N CA 1.548 54.611 53.050 0.021 0.000 0.851 158 N CB -0.534 37.961 38.487 0.013 0.000 1.027 158 N HN 0.649 nan 8.380 nan 0.000 0.422 159 D N 0.340 120.805 120.400 0.107 0.000 2.219 159 D HA -0.086 4.534 4.640 -0.034 0.000 0.205 159 D C 1.777 178.235 176.300 0.263 0.000 0.970 159 D CA 0.635 54.766 54.000 0.218 0.000 0.851 159 D CB -0.121 40.837 40.800 0.263 0.000 0.943 159 D HN 0.451 nan 8.370 nan 0.000 0.488 160 Q N -0.052 119.848 119.800 0.166 0.000 2.083 160 Q HA -0.008 4.311 4.340 -0.034 0.000 0.198 160 Q C 2.390 178.485 176.000 0.158 0.000 0.969 160 Q CA 0.604 56.504 55.803 0.162 0.000 0.838 160 Q CB 0.148 28.957 28.738 0.118 0.000 0.900 160 Q HN 0.335 nan 8.270 nan 0.000 0.436 161 I N 0.399 121.041 120.570 0.119 0.000 2.315 161 I HA -0.274 3.876 4.170 -0.034 0.000 0.248 161 I C 2.628 178.871 176.117 0.209 0.000 1.117 161 I CA 0.996 62.377 61.300 0.136 0.000 1.404 161 I CB -0.232 37.793 38.000 0.042 0.000 1.071 161 I HN 0.168 nan 8.210 nan 0.000 0.419 162 R N 0.608 121.168 120.500 0.100 0.000 2.057 162 R HA -0.174 4.146 4.340 -0.034 0.000 0.229 162 R C 2.262 178.436 176.300 -0.210 0.000 1.136 162 R CA 1.809 57.873 56.100 -0.061 0.000 0.952 162 R CB -0.286 29.805 30.300 -0.350 0.000 0.848 162 R HN 0.257 nan 8.270 nan 0.000 0.430 163 Y N 0.031 120.372 120.300 0.069 0.000 2.397 163 Y HA -0.041 4.489 4.550 -0.034 0.000 0.292 163 Y C 1.962 177.863 175.900 0.002 0.000 1.115 163 Y CA 0.144 58.258 58.100 0.023 0.000 1.208 163 Y CB -0.161 38.309 38.460 0.017 0.000 1.046 163 Y HN 0.102 nan 8.280 nan 0.000 0.552 164 L N 2.321 123.645 121.223 0.169 0.000 1.990 164 L HA -0.153 4.167 4.340 -0.034 0.000 0.213 164 L C -0.588 176.312 176.870 0.050 0.000 1.072 164 L CA 2.105 57.005 54.840 0.101 0.000 0.755 164 L CB -1.715 40.427 42.059 0.137 0.000 0.889 164 L HN 0.007 nan 8.230 nan 0.000 0.432 165 P HA -0.203 nan 4.420 nan 0.000 0.216 165 P C 1.162 178.361 177.300 -0.168 0.000 1.150 165 P CA 1.441 64.567 63.100 0.042 0.000 0.837 165 P CB -0.161 31.625 31.700 0.144 0.000 0.786 166 Q N -0.502 119.209 119.800 -0.148 0.000 2.172 166 Q HA -0.012 4.308 4.340 -0.034 0.000 0.200 166 Q C 2.379 178.315 176.000 -0.106 0.000 0.964 166 Q CA 0.691 56.380 55.803 -0.190 0.000 0.855 166 Q CB -1.045 27.658 28.738 -0.058 0.000 0.918 166 Q HN 0.341 nan 8.270 nan 0.000 0.444 167 L N -0.321 120.865 121.223 -0.062 0.000 2.072 167 L HA -0.121 4.198 4.340 -0.034 0.000 0.205 167 L C 2.093 178.915 176.870 -0.080 0.000 1.079 167 L CA 0.898 55.691 54.840 -0.079 0.000 0.752 167 L CB -0.197 41.730 42.059 -0.222 0.000 0.906 167 L HN 0.143 nan 8.230 nan 0.000 0.436 168 C N 0.261 119.466 119.300 -0.159 0.000 2.410 168 C HA -0.148 4.291 4.460 -0.034 0.000 0.281 168 C C 2.587 177.354 174.990 -0.373 0.000 1.318 168 C CA 0.740 59.599 59.018 -0.265 0.000 1.776 168 C CB -1.351 26.383 27.740 -0.010 0.000 1.942 168 C HN 0.471 nan 8.230 nan 0.000 0.508 169 R N 0.426 120.759 120.500 -0.279 0.000 2.357 169 R HA -0.104 4.216 4.340 -0.034 0.000 0.202 169 R C 1.704 177.950 176.300 -0.089 0.000 1.047 169 R CA 0.959 56.939 56.100 -0.201 0.000 1.034 169 R CB -0.454 29.569 30.300 -0.463 0.000 0.875 169 R HN 0.883 nan 8.270 nan 0.000 0.473 170 Y N -0.922 119.388 120.300 0.016 0.000 2.384 170 Y HA -0.111 4.419 4.550 -0.033 0.000 0.289 170 Y C 1.548 177.402 175.900 -0.077 0.000 1.152 170 Y CA 0.514 58.635 58.100 0.035 0.000 1.258 170 Y CB -0.744 37.749 38.460 0.054 0.000 0.979 170 Y HN -0.038 nan 8.280 nan 0.000 0.549 171 L N 0.590 121.552 121.223 -0.435 0.000 2.353 171 L HA -0.136 4.184 4.340 -0.034 0.000 0.220 171 L C 2.197 179.080 176.870 0.022 0.000 1.133 171 L CA 1.224 55.747 54.840 -0.527 0.000 0.798 171 L CB -0.510 41.009 42.059 -0.900 0.000 0.922 171 L HN 0.359 nan 8.230 nan 0.000 0.445 172 E N 0.004 120.295 120.200 0.151 0.000 2.153 172 E HA -0.180 4.150 4.350 -0.034 0.000 0.194 172 E C 1.770 178.541 176.600 0.285 0.000 0.988 172 E CA 0.753 57.307 56.400 0.257 0.000 0.811 172 E CB 0.064 29.880 29.700 0.195 0.000 0.746 172 E HN 0.357 nan 8.360 nan 0.000 0.466 173 L N -0.774 120.623 121.223 0.290 0.000 2.554 173 L HA -0.043 4.277 4.340 -0.034 0.000 0.226 173 L C 1.359 178.434 176.870 0.342 0.000 1.137 173 L CA 0.824 55.842 54.840 0.297 0.000 0.863 173 L CB -0.985 41.254 42.059 0.300 0.000 0.985 173 L HN 0.279 nan 8.230 nan 0.000 0.451 174 W N -0.639 120.669 121.300 0.012 0.000 2.539 174 W HA 0.061 4.701 4.660 -0.033 0.000 0.281 174 W C 2.569 179.028 176.519 -0.101 0.000 1.220 174 W CA 0.385 57.654 57.345 -0.126 0.000 1.332 174 W CB -0.314 28.955 29.460 -0.319 0.000 1.095 174 W HN 0.227 nan 8.180 nan 0.000 0.571 175 H N -1.317 118.013 119.070 0.433 0.000 2.648 175 H HA 0.250 4.786 4.556 -0.033 0.000 0.265 175 H C 1.710 177.366 175.328 0.546 0.000 0.961 175 H CA 0.972 57.277 56.048 0.429 0.000 1.185 175 H CB 0.153 30.099 29.762 0.307 0.000 1.449 175 H HN 0.109 nan 8.280 nan 0.000 0.523 176 G N 1.569 110.647 108.800 0.462 0.000 2.249 176 G HA2 -0.245 3.694 3.960 -0.034 0.000 0.273 176 G HA3 -0.245 3.694 3.960 -0.034 0.000 0.273 176 G C -0.300 174.765 174.900 0.275 0.000 1.036 176 G CA 0.608 45.855 45.100 0.245 0.000 0.824 176 G HN 0.324 nan 8.290 nan 0.000 0.504 177 L N -0.618 120.792 121.223 0.311 0.000 2.472 177 L HA 0.718 5.038 4.340 -0.034 0.000 0.260 177 L C -0.192 176.848 176.870 0.282 0.000 0.963 177 L CA -0.983 54.020 54.840 0.270 0.000 0.829 177 L CB 1.867 44.116 42.059 0.316 0.000 1.348 177 L HN 0.199 nan 8.230 nan 0.000 0.408 178 D N 2.681 123.232 120.400 0.252 0.000 2.449 178 D HA -0.013 4.606 4.640 -0.034 0.000 0.236 178 D C 0.834 177.407 176.300 0.455 0.000 1.149 178 D CA 0.614 54.798 54.000 0.307 0.000 0.878 178 D CB 0.624 41.579 40.800 0.260 0.000 1.198 178 D HN 0.565 nan 8.370 nan 0.000 0.446 179 W N 3.695 125.106 121.300 0.186 0.000 2.468 179 W HA -0.041 4.599 4.660 -0.033 0.000 0.262 179 W C 0.690 177.347 176.519 0.231 0.000 1.241 179 W CA 0.500 57.992 57.345 0.246 0.000 1.232 179 W CB -0.865 28.605 29.460 0.015 0.000 1.124 179 W HN 0.398 nan 8.180 nan 0.000 0.597 180 K N 0.403 120.939 120.400 0.227 0.000 2.400 180 K HA 0.142 4.441 4.320 -0.034 0.000 0.194 180 K C 1.842 178.530 176.600 0.146 0.000 1.033 180 K CA 0.538 56.829 56.287 0.007 0.000 1.021 180 K CB 0.073 32.447 32.500 -0.210 0.000 0.808 180 K HN 0.217 nan 8.250 nan 0.000 0.505 181 L N 0.417 121.792 121.223 0.253 0.000 2.609 181 L HA 0.170 4.489 4.340 -0.034 0.000 0.230 181 L C 0.318 177.366 176.870 0.295 0.000 1.087 181 L CA -0.342 54.686 54.840 0.313 0.000 0.874 181 L CB 0.224 42.574 42.059 0.485 0.000 1.114 181 L HN 0.078 nan 8.230 nan 0.000 0.488 182 L N 0.583 121.981 121.223 0.293 0.000 2.331 182 L HA 0.208 4.528 4.340 -0.034 0.000 0.278 182 L C 0.675 177.634 176.870 0.148 0.000 1.106 182 L CA 0.274 55.247 54.840 0.221 0.000 0.824 182 L CB 1.291 43.493 42.059 0.239 0.000 1.142 182 L HN -0.113 nan 8.230 nan 0.000 0.443 183 S N 3.916 119.641 115.700 0.041 0.000 2.498 183 S HA 0.303 4.753 4.470 -0.034 0.000 0.281 183 S C 1.409 175.977 174.600 -0.054 0.000 1.265 183 S CA -0.004 58.186 58.200 -0.015 0.000 1.071 183 S CB 0.609 63.760 63.200 -0.082 0.000 0.894 183 S HN 0.928 nan 8.310 nan 0.000 0.491 184 A N 5.586 128.421 122.820 0.024 0.000 1.933 184 A HA -0.092 4.208 4.320 -0.034 0.000 0.218 184 A C 2.092 179.508 177.584 -0.281 0.000 1.175 184 A CA 1.717 53.796 52.037 0.069 0.000 0.628 184 A CB -0.549 18.649 19.000 0.330 0.000 0.814 184 A HN 0.908 nan 8.150 nan 0.000 0.444 185 K N -0.559 119.453 120.400 -0.648 0.000 2.209 185 K HA -0.153 4.147 4.320 -0.034 0.000 0.204 185 K C 0.329 176.645 176.600 -0.474 0.000 1.048 185 K CA 1.603 57.254 56.287 -1.061 0.000 0.940 185 K CB -0.048 31.955 32.500 -0.829 0.000 0.729 185 K HN 0.450 nan 8.250 nan 0.000 0.451 186 D N -0.684 119.545 120.400 -0.285 0.000 2.398 186 D HA 0.015 4.635 4.640 -0.034 0.000 0.210 186 D C 1.015 177.330 176.300 0.025 0.000 1.094 186 D CA 0.231 54.147 54.000 -0.141 0.000 0.839 186 D CB 0.767 41.456 40.800 -0.185 0.000 0.963 186 D HN 0.153 nan 8.370 nan 0.000 0.506 187 T N 0.235 114.702 114.554 -0.146 0.000 2.668 187 T HA -0.103 4.226 4.350 -0.034 0.000 0.262 187 T C 0.565 175.175 174.700 -0.151 0.000 1.045 187 T CA 0.952 62.853 62.100 -0.331 0.000 1.152 187 T CB -0.175 68.264 68.868 -0.714 0.000 0.864 187 T HN 0.091 nan 8.240 nan 0.000 0.419 188 Y N 2.025 122.288 120.300 -0.062 0.000 2.304 188 Y HA 0.484 5.014 4.550 -0.033 0.000 0.328 188 Y C -0.264 175.731 175.900 0.159 0.000 1.123 188 Y CA -1.468 56.582 58.100 -0.082 0.000 1.218 188 Y CB 0.360 38.765 38.460 -0.091 0.000 1.207 188 Y HN 0.271 nan 8.280 nan 0.000 0.495 189 F N -0.688 119.333 119.950 0.119 0.000 2.746 189 F HA 0.734 5.241 4.527 -0.034 0.000 0.311 189 F C -0.794 175.052 175.800 0.077 0.000 1.135 189 F CA -1.652 56.418 58.000 0.116 0.000 0.954 189 F CB 0.687 39.790 39.000 0.172 0.000 1.276 189 F HN 0.582 nan 8.300 nan 0.000 0.440 190 G N 0.841 109.775 108.800 0.224 0.000 2.388 190 G HA2 0.521 4.461 3.960 -0.034 0.000 0.330 190 G HA3 0.521 4.461 3.960 -0.034 0.000 0.330 190 G C -1.574 173.437 174.900 0.186 0.000 1.142 190 G CA -0.665 44.511 45.100 0.126 0.000 0.908 190 G HN 0.832 nan 8.290 nan 0.000 0.473 191 H N 0.619 119.826 119.070 0.228 0.000 2.511 191 H HA 0.176 4.712 4.556 -0.033 0.000 0.346 191 H C 0.204 175.614 175.328 0.136 0.000 1.128 191 H CA 0.232 56.394 56.048 0.190 0.000 1.342 191 H CB 1.692 31.497 29.762 0.071 0.000 1.470 191 H HN 0.448 nan 8.280 nan 0.000 0.546 192 Q N 1.933 121.898 119.800 0.274 0.000 3.026 192 Q HA 0.336 4.656 4.340 -0.034 0.000 0.258 192 Q C 0.498 176.560 176.000 0.104 0.000 1.388 192 Q CA -0.182 55.718 55.803 0.161 0.000 1.000 192 Q CB 0.269 29.089 28.738 0.136 0.000 1.634 192 Q HN 0.921 nan 8.270 nan 0.000 0.571 193 G N 0.880 109.744 108.800 0.107 0.000 2.498 193 G HA2 -0.186 3.754 3.960 -0.034 0.000 0.651 193 G HA3 -0.186 3.754 3.960 -0.034 0.000 0.651 193 G C -0.842 174.092 174.900 0.057 0.000 1.284 193 G CA -1.176 43.966 45.100 0.070 0.000 0.950 193 G HN 0.470 nan 8.290 nan 0.000 0.511 194 R N 0.151 120.697 120.500 0.077 0.000 2.707 194 R HA 0.307 4.626 4.340 -0.034 0.000 0.270 194 R C 0.406 176.669 176.300 -0.062 0.000 1.083 194 R CA -0.369 55.785 56.100 0.091 0.000 1.182 194 R CB 0.234 30.702 30.300 0.280 0.000 1.084 194 R HN 0.581 nan 8.270 nan 0.000 0.528 195 N N -0.136 118.494 118.700 -0.115 0.000 2.487 195 N HA 0.346 5.066 4.740 -0.034 0.000 0.292 195 N C -1.131 174.152 175.510 -0.379 0.000 1.108 195 N CA -0.330 52.571 53.050 -0.248 0.000 0.956 195 N CB 1.979 40.314 38.487 -0.253 0.000 1.176 195 N HN 0.540 nan 8.380 nan 0.000 0.484 196 A N 1.671 124.204 122.820 -0.479 0.000 2.311 196 A HA 0.362 4.662 4.320 -0.034 0.000 0.306 196 A C -0.873 176.689 177.584 -0.036 0.000 1.189 196 A CA -0.669 51.022 52.037 -0.576 0.000 0.791 196 A CB 0.142 18.441 19.000 -1.167 0.000 1.172 196 A HN 0.602 nan 8.150 nan 0.000 0.481 197 F N 3.474 123.391 119.950 -0.055 0.000 2.502 197 F HA 0.433 4.937 4.527 -0.037 0.000 0.371 197 F C 0.870 176.549 175.800 -0.202 0.000 1.083 197 F CA -0.029 57.796 58.000 -0.292 0.000 1.174 197 F CB 0.554 39.410 39.000 -0.241 0.000 1.096 197 F HN 0.732 nan 8.300 nan 0.000 0.545 198 A N 7.409 129.787 122.820 -0.737 0.000 2.450 198 A HA 0.320 4.620 4.320 -0.034 0.000 0.255 198 A C -0.191 177.115 177.584 -0.464 0.000 1.096 198 A CA -0.451 51.233 52.037 -0.589 0.000 0.778 198 A CB -0.068 18.232 19.000 -1.166 0.000 1.031 198 A HN 0.880 nan 8.150 nan 0.000 0.494 199 L N 2.533 123.657 121.223 -0.165 0.000 2.598 199 L HA 0.399 4.718 4.340 -0.034 0.000 0.241 199 L C 0.907 177.711 176.870 -0.111 0.000 1.244 199 L CA 0.703 55.489 54.840 -0.090 0.000 1.198 199 L CB -1.019 41.034 42.059 -0.009 0.000 1.448 199 L HN 1.075 nan 8.230 nan 0.000 0.406 200 N N -0.408 118.194 118.700 -0.164 0.000 3.992 200 N HA -0.181 4.538 4.740 -0.034 0.000 0.274 200 N C -0.031 175.438 175.510 -0.070 0.000 0.944 200 N CA 0.004 52.999 53.050 -0.093 0.000 0.725 200 N CB -2.100 nan 38.487 nan 0.000 1.396 200 N HN 0.386 nan 8.380 nan 0.000 0.592 201 Y N 0.142 120.356 120.300 -0.144 0.000 2.497 201 Y HA -0.157 4.373 4.550 -0.034 0.000 0.292 201 Y C 2.411 178.285 175.900 -0.044 0.000 1.137 201 Y CA 1.754 59.782 58.100 -0.120 0.000 1.285 201 Y CB 0.453 38.813 38.460 -0.166 0.000 0.991 201 Y HN 0.891 nan 8.280 nan 0.000 0.556 202 D N -0.967 119.505 120.400 0.120 0.000 2.219 202 D HA -0.184 4.436 4.640 -0.034 0.000 0.205 202 D C 1.904 178.244 176.300 0.066 0.000 0.970 202 D CA 1.430 55.481 54.000 0.084 0.000 0.851 202 D CB -0.735 40.094 40.800 0.049 0.000 0.943 202 D HN 0.386 nan 8.370 nan 0.000 0.488 203 S N 0.229 115.956 115.700 0.045 0.000 2.428 203 S HA -0.071 4.379 4.470 -0.034 0.000 0.230 203 S C 2.188 176.824 174.600 0.059 0.000 1.014 203 S CA 0.766 58.984 58.200 0.030 0.000 0.957 203 S CB -0.602 62.599 63.200 0.002 0.000 0.784 203 S HN 0.173 nan 8.310 nan 0.000 0.499 204 V N 1.634 121.609 119.914 0.101 0.000 2.323 204 V HA -0.086 4.014 4.120 -0.034 0.000 0.244 204 V C 2.672 178.862 176.094 0.159 0.000 1.041 204 V CA 1.431 63.819 62.300 0.147 0.000 1.025 204 V CB -0.828 31.138 31.823 0.239 0.000 0.656 204 V HN 0.434 nan 8.190 nan 0.000 0.451 205 V N -0.134 119.876 119.914 0.159 0.000 2.287 205 V HA -0.277 3.823 4.120 -0.034 0.000 0.248 205 V C 2.684 178.835 176.094 0.095 0.000 1.053 205 V CA 1.892 64.274 62.300 0.137 0.000 1.027 205 V CB -0.690 31.201 31.823 0.112 0.000 0.646 205 V HN 0.524 nan 8.190 nan 0.000 0.447 206 Q N -0.234 119.602 119.800 0.061 0.000 2.084 206 Q HA -0.214 4.106 4.340 -0.034 0.000 0.202 206 Q C 2.301 178.302 176.000 0.001 0.000 0.978 206 Q CA 1.867 57.680 55.803 0.017 0.000 0.844 206 Q CB -0.608 28.133 28.738 0.005 0.000 0.898 206 Q HN 0.649 nan 8.270 nan 0.000 0.426 207 R N 0.503 121.021 120.500 0.030 0.000 2.080 207 R HA -0.115 4.205 4.340 -0.034 0.000 0.236 207 R C 2.307 178.631 176.300 0.040 0.000 1.137 207 R CA 1.408 57.525 56.100 0.028 0.000 0.943 207 R CB -0.300 30.033 30.300 0.055 0.000 0.846 207 R HN 0.227 nan 8.270 nan 0.000 0.431 208 I N 0.742 121.376 120.570 0.107 0.000 2.226 208 I HA -0.206 3.944 4.170 -0.034 0.000 0.245 208 I C 2.574 178.742 176.117 0.085 0.000 1.100 208 I CA 1.223 62.623 61.300 0.167 0.000 1.374 208 I CB -0.406 37.758 38.000 0.274 0.000 1.057 208 I HN 0.332 nan 8.210 nan 0.000 0.413 209 A N 0.158 122.979 122.820 0.003 0.000 2.019 209 A HA -0.205 4.095 4.320 -0.034 0.000 0.219 209 A C 2.139 179.341 177.584 -0.636 0.000 1.164 209 A CA 1.328 53.231 52.037 -0.222 0.000 0.644 209 A CB -0.458 18.498 19.000 -0.073 0.000 0.805 209 A HN 0.523 nan 8.150 nan 0.000 0.449 210 Q N 0.020 119.604 119.800 -0.360 0.000 2.403 210 Q HA 0.013 4.333 4.340 -0.034 0.000 0.203 210 Q C 1.494 177.283 176.000 -0.352 0.000 0.932 210 Q CA 0.713 56.300 55.803 -0.359 0.000 0.945 210 Q CB 0.037 28.663 28.738 -0.187 0.000 1.045 210 Q HN 0.764 nan 8.270 nan 0.000 0.511 211 S N -0.053 115.462 115.700 -0.309 0.000 2.631 211 S HA 0.121 4.571 4.470 -0.034 0.000 0.217 211 S C 0.142 174.683 174.600 -0.098 0.000 0.958 211 S CA -0.539 57.594 58.200 -0.111 0.000 0.920 211 S CB -0.325 62.917 63.200 0.070 0.000 0.776 211 S HN 0.325 nan 8.310 nan 0.000 0.517 212 F N -2.177 117.580 119.950 -0.321 0.000 2.643 212 F HA 0.807 5.315 4.527 -0.033 0.000 0.314 212 F C -3.431 171.857 175.800 -0.853 0.000 1.096 212 F CA -3.301 54.243 58.000 -0.760 0.000 0.953 212 F CB -0.212 38.470 39.000 -0.531 0.000 1.345 212 F HN -0.313 nan 8.300 nan 0.000 0.468 213 P HA 0.008 nan 4.420 nan 0.000 0.258 213 P C 0.204 177.251 177.300 -0.420 0.000 1.172 213 P CA 0.405 63.022 63.100 -0.805 0.000 0.762 213 P CB 0.514 31.493 31.700 -1.201 0.000 0.764 214 Q N 2.821 122.450 119.800 -0.285 0.000 2.364 214 Q HA -0.137 4.183 4.340 -0.034 0.000 0.209 214 Q C 1.414 177.419 176.000 0.008 0.000 0.977 214 Q CA 1.212 56.925 55.803 -0.150 0.000 0.885 214 Q CB -0.499 28.152 28.738 -0.145 0.000 0.941 214 Q HN 0.619 nan 8.270 nan 0.000 0.464 215 N N -1.204 117.519 118.700 0.037 0.000 2.515 215 N HA -0.137 4.583 4.740 -0.034 0.000 0.185 215 N C 0.985 176.682 175.510 0.312 0.000 1.109 215 N CA 0.374 53.512 53.050 0.146 0.000 0.903 215 N CB -0.325 38.245 38.487 0.139 0.000 0.969 215 N HN 0.206 nan 8.380 nan 0.000 0.450 216 W N 1.034 122.390 121.300 0.093 0.000 2.467 216 W HA 0.255 4.895 4.660 -0.033 0.000 0.275 216 W C 0.650 177.208 176.519 0.066 0.000 1.239 216 W CA -0.440 56.951 57.345 0.077 0.000 1.266 216 W CB -0.789 28.737 29.460 0.111 0.000 1.112 216 W HN 0.022 nan 8.180 nan 0.000 0.576 217 L N 1.889 123.325 121.223 0.356 0.000 2.319 217 L HA 0.190 4.510 4.340 -0.034 0.000 0.280 217 L C 0.147 177.088 176.870 0.119 0.000 1.099 217 L CA 0.116 55.092 54.840 0.226 0.000 0.828 217 L CB 0.474 42.669 42.059 0.226 0.000 1.150 217 L HN -0.193 nan 8.230 nan 0.000 0.442 218 K N 6.150 126.588 120.400 0.064 0.000 2.616 218 K HA 0.427 4.727 4.320 -0.034 0.000 0.241 218 K C -1.206 175.408 176.600 0.024 0.000 0.961 218 K CA -0.526 55.784 56.287 0.039 0.000 0.942 218 K CB 0.611 33.118 32.500 0.012 0.000 1.153 218 K HN 0.670 nan 8.250 nan 0.000 0.452 219 L N 1.719 122.960 121.223 0.030 0.000 2.468 219 L HA 0.232 4.552 4.340 -0.034 0.000 0.254 219 L C 0.829 177.705 176.870 0.009 0.000 1.171 219 L CA -0.350 54.498 54.840 0.015 0.000 0.809 219 L CB 0.975 43.047 42.059 0.022 0.000 1.155 219 L HN 0.841 nan 8.230 nan 0.000 0.473 220 S N -1.168 114.528 115.700 -0.007 0.000 3.476 220 S HA -0.204 4.246 4.470 -0.034 0.000 0.309 220 S C -0.056 174.547 174.600 0.004 0.000 1.222 220 S CA 0.891 59.091 58.200 0.000 0.000 0.922 220 S CB -1.518 61.694 63.200 0.020 0.000 1.023 220 S HN 0.756 nan 8.310 nan 0.000 0.591 221 c N 2.532 121.125 118.600 -0.011 0.000 2.258 221 c HA 0.607 5.156 4.570 -0.034 0.000 0.321 221 c C 0.248 174.323 174.090 -0.025 0.000 1.168 221 c CA -0.733 55.600 56.329 0.006 0.000 1.531 221 c CB -0.138 42.389 42.510 0.028 0.000 2.095 221 c HN 0.539 nan 8.230 nan 0.000 0.449 222 E N 4.490 124.685 120.200 -0.008 0.000 2.180 222 E HA 0.351 4.681 4.350 -0.034 0.000 0.283 222 E C -0.481 176.124 176.600 0.008 0.000 1.061 222 E CA -0.251 56.144 56.400 -0.009 0.000 0.861 222 E CB 0.977 30.721 29.700 0.073 0.000 1.056 222 E HN 0.706 nan 8.360 nan 0.000 0.407 223 V N 6.203 126.110 119.914 -0.011 0.000 2.508 223 V HA -0.008 4.092 4.120 -0.034 0.000 0.281 223 V C 1.080 177.161 176.094 -0.021 0.000 1.041 223 V CA 0.443 62.732 62.300 -0.017 0.000 1.016 223 V CB 0.983 32.781 31.823 -0.042 0.000 0.984 223 V HN 0.784 nan 8.190 nan 0.000 0.478 224 K N 2.511 122.893 120.400 -0.030 0.000 2.391 224 K HA 0.290 4.590 4.320 -0.034 0.000 0.197 224 K C 0.379 176.925 176.600 -0.089 0.000 1.087 224 K CA 0.216 56.480 56.287 -0.038 0.000 1.012 224 K CB 0.731 33.224 32.500 -0.012 0.000 0.925 224 K HN 0.640 nan 8.250 nan 0.000 0.547 225 S N 0.388 116.019 115.700 -0.116 0.000 2.537 225 S HA 0.579 5.029 4.470 -0.034 0.000 0.271 225 S C -0.991 173.496 174.600 -0.189 0.000 1.148 225 S CA -0.971 57.129 58.200 -0.166 0.000 0.868 225 S CB 1.280 64.425 63.200 -0.091 0.000 1.115 225 S HN 0.176 nan 8.310 nan 0.000 0.461 226 I N 1.883 122.288 120.570 -0.274 0.000 2.478 226 I HA 0.462 4.612 4.170 -0.034 0.000 0.287 226 I C -0.912 175.165 176.117 -0.066 0.000 1.042 226 I CA -0.381 60.804 61.300 -0.191 0.000 1.067 226 I CB 2.508 40.330 38.000 -0.297 0.000 1.233 226 I HN 0.725 nan 8.210 nan 0.000 0.431 227 T N 4.590 119.134 114.554 -0.017 0.000 2.841 227 T HA 0.362 4.691 4.350 -0.034 0.000 0.285 227 T C -0.357 174.354 174.700 0.018 0.000 0.991 227 T CA -0.649 61.462 62.100 0.018 0.000 0.966 227 T CB 1.628 70.497 68.868 0.002 0.000 0.962 227 T HN 0.359 nan 8.240 nan 0.000 0.438 228 R N 3.230 123.751 120.500 0.035 0.000 2.248 228 R HA 0.254 4.574 4.340 -0.034 0.000 0.328 228 R C 0.081 176.378 176.300 -0.004 0.000 1.067 228 R CA -0.143 55.962 56.100 0.009 0.000 0.924 228 R CB 0.044 30.355 30.300 0.018 0.000 1.013 228 R HN 0.444 nan 8.270 nan 0.000 0.454 229 E N 6.004 126.192 120.200 -0.021 0.000 2.374 229 E HA 0.115 4.445 4.350 -0.034 0.000 0.260 229 E C -1.663 174.922 176.600 -0.026 0.000 1.101 229 E CA -1.988 54.399 56.400 -0.022 0.000 0.907 229 E CB 0.567 30.249 29.700 -0.029 0.000 1.014 229 E HN 0.498 nan 8.360 nan 0.000 0.427 230 P HA -0.128 nan 4.420 nan 0.000 0.219 230 P C 0.938 178.221 177.300 -0.028 0.000 1.150 230 P CA 1.130 64.217 63.100 -0.020 0.000 0.814 230 P CB 0.197 31.889 31.700 -0.015 0.000 0.787 231 S N -0.552 115.129 115.700 -0.032 0.000 2.653 231 S HA 0.002 4.452 4.470 -0.034 0.000 0.233 231 S C 1.030 175.598 174.600 -0.054 0.000 0.970 231 S CA 0.444 58.622 58.200 -0.038 0.000 0.947 231 S CB -1.004 62.175 63.200 -0.035 0.000 0.771 231 S HN 0.187 nan 8.310 nan 0.000 0.538 232 K N -1.180 119.185 120.400 -0.059 0.000 3.583 232 K HA -0.135 4.165 4.320 -0.034 0.000 0.287 232 K C -0.301 176.229 176.600 -0.117 0.000 1.269 232 K CA 1.043 57.279 56.287 -0.085 0.000 0.998 232 K CB -1.737 30.707 32.500 -0.094 0.000 1.284 232 K HN 0.468 nan 8.250 nan 0.000 0.472 233 N N 0.793 119.436 118.700 -0.096 0.000 2.379 233 N HA 0.336 5.056 4.740 -0.034 0.000 0.260 233 N C -0.366 175.094 175.510 -0.083 0.000 1.254 233 N CA 0.008 52.995 53.050 -0.104 0.000 0.958 233 N CB 1.047 39.489 38.487 -0.075 0.000 1.208 233 N HN -0.108 nan 8.380 nan 0.000 0.532 234 V N 0.611 120.479 119.914 -0.077 0.000 2.487 234 V HA 0.298 4.398 4.120 -0.034 0.000 0.298 234 V C -0.114 175.962 176.094 -0.030 0.000 1.028 234 V CA -0.686 61.584 62.300 -0.050 0.000 0.860 234 V CB 1.696 33.485 31.823 -0.057 0.000 0.991 234 V HN 0.560 nan 8.190 nan 0.000 0.427 235 T N 4.433 118.976 114.554 -0.019 0.000 2.767 235 T HA 0.603 4.933 4.350 -0.034 0.000 0.284 235 T C -0.320 174.377 174.700 -0.005 0.000 0.973 235 T CA -0.316 61.780 62.100 -0.007 0.000 0.996 235 T CB 1.405 70.266 68.868 -0.013 0.000 0.927 235 T HN 0.392 nan 8.240 nan 0.000 0.456 236 V N 4.883 124.814 119.914 0.029 0.000 2.487 236 V HA 0.462 4.562 4.120 -0.034 0.000 0.298 236 V C -0.131 176.009 176.094 0.078 0.000 1.028 236 V CA -1.033 61.284 62.300 0.029 0.000 0.860 236 V CB 1.683 33.521 31.823 0.026 0.000 0.991 236 V HN 0.797 nan 8.190 nan 0.000 0.427 237 N N 2.134 120.850 118.700 0.027 0.000 2.362 237 N HA 0.480 5.200 4.740 -0.034 0.000 0.298 237 N C -0.954 174.579 175.510 0.039 0.000 1.048 237 N CA -0.361 52.706 53.050 0.029 0.000 0.858 237 N CB 2.143 40.624 38.487 -0.010 0.000 1.218 237 N HN 0.576 nan 8.380 nan 0.000 0.488 238 c N 0.634 119.273 118.600 0.066 0.000 2.398 238 c HA 0.109 4.659 4.570 -0.034 0.000 0.364 238 c C 2.079 176.187 174.090 0.029 0.000 1.219 238 c CA -0.535 55.830 56.329 0.060 0.000 2.312 238 c CB 0.425 42.996 42.510 0.102 0.000 2.428 238 c HN 0.804 nan 8.230 nan 0.000 0.564 239 E N 1.002 121.218 120.200 0.028 0.000 2.333 239 E HA -0.215 4.115 4.350 -0.034 0.000 0.198 239 E C 0.917 177.527 176.600 0.018 0.000 1.007 239 E CA 1.592 58.005 56.400 0.022 0.000 0.845 239 E CB -0.246 29.474 29.700 0.032 0.000 0.766 239 E HN 0.807 nan 8.360 nan 0.000 0.507 240 D N 0.167 120.580 120.400 0.022 0.000 2.363 240 D HA 0.010 4.630 4.640 -0.034 0.000 0.226 240 D C 1.396 177.696 176.300 0.000 0.000 1.020 240 D CA 0.784 54.793 54.000 0.015 0.000 0.892 240 D CB 0.334 41.147 40.800 0.022 0.000 0.900 240 D HN 0.383 nan 8.370 nan 0.000 0.531 241 G N 0.166 108.962 108.800 -0.006 0.000 2.213 241 G HA2 -0.262 3.678 3.960 -0.034 0.000 0.226 241 G HA3 -0.262 3.678 3.960 -0.034 0.000 0.226 241 G C 0.507 175.374 174.900 -0.056 0.000 0.992 241 G CA 0.285 45.369 45.100 -0.026 0.000 0.632 241 G HN 0.754 nan 8.290 nan 0.000 0.511 242 T N -0.444 114.074 114.554 -0.061 0.000 2.916 242 T HA 0.570 4.900 4.350 -0.034 0.000 0.303 242 T C 0.120 174.688 174.700 -0.221 0.000 1.025 242 T CA 0.120 62.123 62.100 -0.162 0.000 1.142 242 T CB 2.382 71.171 68.868 -0.132 0.000 0.947 242 T HN 0.959 nan 8.240 nan 0.000 0.544 243 V N 3.535 123.220 119.914 -0.381 0.000 2.680 243 V HA 0.604 4.704 4.120 -0.034 0.000 0.309 243 V C -1.118 174.664 176.094 -0.519 0.000 1.052 243 V CA -1.031 61.093 62.300 -0.293 0.000 0.908 243 V CB 1.367 33.095 31.823 -0.159 0.000 1.001 243 V HN 0.955 nan 8.190 nan 0.000 0.431 244 Y N 1.751 122.027 120.300 -0.041 0.000 2.553 244 Y HA 0.581 5.111 4.550 -0.034 0.000 0.347 244 Y C -0.076 175.792 175.900 -0.053 0.000 1.019 244 Y CA -0.863 57.209 58.100 -0.047 0.000 1.032 244 Y CB 2.151 40.578 38.460 -0.056 0.000 1.284 244 Y HN 0.672 nan 8.280 nan 0.000 0.466 245 N N 0.901 119.667 118.700 0.110 0.000 2.296 245 N HA 0.814 5.533 4.740 -0.034 0.000 0.294 245 N C -1.715 173.801 175.510 0.011 0.000 1.033 245 N CA -0.321 52.748 53.050 0.032 0.000 0.839 245 N CB 1.588 40.075 38.487 0.000 0.000 1.395 245 N HN 0.857 nan 8.380 nan 0.000 0.479 246 A N 1.884 124.689 122.820 -0.025 0.000 2.556 246 A HA 0.404 4.703 4.320 -0.034 0.000 0.294 246 A C -0.137 177.394 177.584 -0.088 0.000 1.091 246 A CA -0.604 51.403 52.037 -0.051 0.000 0.704 246 A CB 1.049 20.013 19.000 -0.061 0.000 1.300 246 A HN 0.710 nan 8.150 nan 0.000 0.406 247 D N -0.543 119.801 120.400 -0.093 0.000 2.149 247 D HA 0.038 4.658 4.640 -0.034 0.000 0.201 247 D C -0.467 175.570 176.300 -0.439 0.000 0.972 247 D CA 2.178 56.042 54.000 -0.227 0.000 0.835 247 D CB 0.028 40.758 40.800 -0.117 0.000 0.966 247 D HN 0.518 nan 8.370 nan 0.000 0.476 248 Y N -1.105 119.140 120.300 -0.092 0.000 2.553 248 Y HA 0.381 4.910 4.550 -0.034 0.000 0.347 248 Y C -0.213 175.616 175.900 -0.117 0.000 1.019 248 Y CA -1.316 56.725 58.100 -0.099 0.000 1.032 248 Y CB 2.257 40.654 38.460 -0.105 0.000 1.284 248 Y HN -0.320 nan 8.280 nan 0.000 0.466 249 V N 0.364 120.305 119.914 0.044 0.000 2.789 249 V HA 0.709 4.808 4.120 -0.034 0.000 0.311 249 V C -1.085 174.961 176.094 -0.080 0.000 1.073 249 V CA -0.986 61.288 62.300 -0.042 0.000 0.921 249 V CB 1.989 33.776 31.823 -0.059 0.000 1.009 249 V HN 0.689 nan 8.190 nan 0.000 0.426 250 I N 4.960 125.471 120.570 -0.098 0.000 2.382 250 I HA 0.491 4.641 4.170 -0.034 0.000 0.285 250 I C -0.671 175.397 176.117 -0.082 0.000 1.007 250 I CA -0.412 60.821 61.300 -0.112 0.000 1.142 250 I CB 1.780 39.724 38.000 -0.095 0.000 1.289 250 I HN 0.549 nan 8.210 nan 0.000 0.453 251 I N 5.693 126.202 120.570 -0.101 0.000 2.304 251 I HA 0.164 4.314 4.170 -0.034 0.000 0.291 251 I C 1.083 177.321 176.117 0.201 0.000 1.018 251 I CA 0.051 61.386 61.300 0.058 0.000 1.260 251 I CB 1.349 39.415 38.000 0.109 0.000 1.390 251 I HN 0.626 nan 8.210 nan 0.000 0.475 252 T N 2.510 117.169 114.554 0.175 0.000 3.132 252 T HA 0.197 4.526 4.350 -0.034 0.000 0.274 252 T C 0.336 175.177 174.700 0.234 0.000 1.011 252 T CA -0.392 61.831 62.100 0.205 0.000 0.899 252 T CB -0.392 68.546 68.868 0.117 0.000 1.089 252 T HN 0.333 nan 8.240 nan 0.000 0.543 253 V N -0.109 119.948 119.914 0.238 0.000 2.999 253 V HA 0.430 4.530 4.120 -0.034 0.000 0.307 253 V C -2.523 173.679 176.094 0.179 0.000 1.084 253 V CA -1.895 60.519 62.300 0.191 0.000 1.155 253 V CB -0.334 31.603 31.823 0.190 0.000 0.975 253 V HN 0.076 nan 8.190 nan 0.000 0.490 254 P HA 0.041 nan 4.420 nan 0.000 0.269 254 P C 0.681 177.864 177.300 -0.194 0.000 1.217 254 P CA 0.124 63.190 63.100 -0.058 0.000 0.783 254 P CB 0.344 32.035 31.700 -0.015 0.000 0.898 255 Q N 1.658 121.152 119.800 -0.509 0.000 2.135 255 Q HA -0.215 4.104 4.340 -0.034 0.000 0.204 255 Q C 1.746 177.791 176.000 0.075 0.000 0.981 255 Q CA 2.430 58.069 55.803 -0.274 0.000 0.856 255 Q CB -0.326 28.350 28.738 -0.104 0.000 0.902 255 Q HN 0.593 nan 8.270 nan 0.000 0.425 256 S N -0.944 114.753 115.700 -0.005 0.000 2.382 256 S HA -0.106 4.344 4.470 -0.034 0.000 0.228 256 S C 1.917 176.523 174.600 0.010 0.000 1.027 256 S CA 1.293 59.504 58.200 0.018 0.000 0.991 256 S CB -0.505 62.685 63.200 -0.017 0.000 0.823 256 S HN 0.249 nan 8.310 nan 0.000 0.469 257 V N 1.494 121.428 119.914 0.033 0.000 2.379 257 V HA 0.001 4.100 4.120 -0.034 0.000 0.245 257 V C 2.423 178.556 176.094 0.065 0.000 1.044 257 V CA 1.368 63.706 62.300 0.063 0.000 1.036 257 V CB -0.810 31.086 31.823 0.122 0.000 0.664 257 V HN 0.419 nan 8.190 nan 0.000 0.453 258 L N 1.034 122.318 121.223 0.102 0.000 2.083 258 L HA -0.142 4.178 4.340 -0.034 0.000 0.209 258 L C 2.241 179.039 176.870 -0.121 0.000 1.083 258 L CA 1.821 56.758 54.840 0.161 0.000 0.752 258 L CB -1.051 41.195 42.059 0.312 0.000 0.899 258 L HN 0.326 nan 8.230 nan 0.000 0.433 259 N N -0.018 118.455 118.700 -0.379 0.000 2.205 259 N HA -0.210 4.509 4.740 -0.034 0.000 0.186 259 N C 1.807 177.037 175.510 -0.467 0.000 1.015 259 N CA 1.521 53.998 53.050 -0.955 0.000 0.862 259 N CB -0.197 37.962 38.487 -0.548 0.000 0.986 259 N HN 0.475 nan 8.380 nan 0.000 0.429 260 L N 0.019 121.124 121.223 -0.196 0.000 2.127 260 L HA -0.122 4.198 4.340 -0.034 0.000 0.211 260 L C 2.234 179.071 176.870 -0.055 0.000 1.089 260 L CA 0.720 55.505 54.840 -0.092 0.000 0.757 260 L CB -0.460 41.585 42.059 -0.023 0.000 0.899 260 L HN 0.069 nan 8.230 nan 0.000 0.434 261 S N -0.123 115.567 115.700 -0.016 0.000 2.419 261 S HA -0.138 4.312 4.470 -0.034 0.000 0.235 261 S C 1.859 176.484 174.600 0.042 0.000 1.019 261 S CA 1.515 59.774 58.200 0.099 0.000 0.982 261 S CB -0.218 63.171 63.200 0.316 0.000 0.789 261 S HN 0.494 nan 8.310 nan 0.000 0.490 262 V N -0.950 118.920 119.914 -0.073 0.000 3.406 262 V HA 0.196 4.296 4.120 -0.034 0.000 0.263 262 V C 0.378 176.449 176.094 -0.039 0.000 1.172 262 V CA 0.146 62.413 62.300 -0.054 0.000 1.140 262 V CB -0.506 31.254 31.823 -0.105 0.000 0.784 262 V HN 0.306 nan 8.190 nan 0.000 0.467 263 Q N 2.310 122.080 119.800 -0.050 0.000 2.222 263 Q HA 0.474 4.794 4.340 -0.034 0.000 0.252 263 Q C -2.530 173.466 176.000 -0.007 0.000 0.926 263 Q CA -2.104 53.681 55.803 -0.030 0.000 0.899 263 Q CB 1.410 30.124 28.738 -0.041 0.000 1.250 263 Q HN 0.314 nan 8.270 nan 0.000 0.441 264 P HA 0.147 nan 4.420 nan 0.000 0.285 264 P C -0.986 176.315 177.300 0.002 0.000 1.259 264 P CA -0.093 63.010 63.100 0.005 0.000 0.794 264 P CB 1.100 32.803 31.700 0.006 0.000 0.940 265 E N 1.936 122.139 120.200 0.005 0.000 7.502 265 E HA -0.037 4.293 4.350 -0.034 0.000 0.195 265 E C -0.721 175.881 176.600 0.004 0.000 0.892 265 E CA 0.002 56.404 56.400 0.003 0.000 1.693 265 E CB -1.172 28.528 29.700 -0.001 0.000 0.892 265 E HN 0.392 nan 8.360 nan 0.000 0.264 266 K N 2.305 122.709 120.400 0.006 0.000 2.400 266 K HA 0.134 4.434 4.320 -0.034 0.000 0.194 266 K C 1.253 177.857 176.600 0.006 0.000 1.033 266 K CA 0.310 56.601 56.287 0.007 0.000 1.021 266 K CB 0.122 32.626 32.500 0.007 0.000 0.808 266 K HN 0.309 nan 8.250 nan 0.000 0.505 267 N N 1.400 120.102 118.700 0.003 0.000 2.515 267 N HA -0.018 4.702 4.740 -0.034 0.000 0.185 267 N C -0.060 175.450 175.510 0.000 0.000 1.109 267 N CA 0.212 53.263 53.050 0.002 0.000 0.903 267 N CB 0.034 38.521 38.487 -0.001 0.000 0.969 267 N HN 0.111 nan 8.380 nan 0.000 0.450 268 L N 1.869 123.092 121.223 -0.001 0.000 2.540 268 L HA 0.015 4.335 4.340 -0.034 0.000 0.276 268 L C 0.911 177.780 176.870 -0.001 0.000 1.212 268 L CA -0.298 54.538 54.840 -0.007 0.000 0.893 268 L CB 0.232 42.286 42.059 -0.007 0.000 1.138 268 L HN 0.018 nan 8.230 nan 0.000 0.491 269 R N 2.233 122.718 120.500 -0.025 0.000 2.484 269 R HA 0.205 4.525 4.340 -0.034 0.000 0.293 269 R C 1.050 177.365 176.300 0.024 0.000 1.023 269 R CA 1.193 57.274 56.100 -0.032 0.000 1.037 269 R CB 0.103 30.309 30.300 -0.155 0.000 0.951 269 R HN 0.809 nan 8.270 nan 0.000 0.418 270 G N 3.305 112.207 108.800 0.171 0.000 2.267 270 G HA2 -0.378 3.562 3.960 -0.034 0.000 0.257 270 G HA3 -0.378 3.562 3.960 -0.034 0.000 0.257 270 G C 0.248 175.234 174.900 0.142 0.000 0.998 270 G CA 0.415 45.679 45.100 0.272 0.000 0.620 270 G HN 0.697 nan 8.290 nan 0.000 0.529 271 R N 0.728 121.277 120.500 0.082 0.000 2.522 271 R HA 0.437 4.757 4.340 -0.034 0.000 0.284 271 R C -0.015 176.301 176.300 0.026 0.000 1.032 271 R CA 0.004 56.137 56.100 0.055 0.000 1.049 271 R CB -0.022 30.297 30.300 0.032 0.000 0.956 271 R HN 0.328 nan 8.270 nan 0.000 0.422 272 I N 3.482 124.059 120.570 0.011 0.000 2.354 272 I HA 0.132 4.281 4.170 -0.034 0.000 0.292 272 I C -0.231 175.790 176.117 -0.160 0.000 0.989 272 I CA -0.742 60.475 61.300 -0.139 0.000 1.188 272 I CB 1.803 39.621 38.000 -0.304 0.000 1.342 272 I HN 0.597 nan 8.210 nan 0.000 0.457 273 E N 6.412 126.513 120.200 -0.165 0.000 2.152 273 E HA 0.315 4.645 4.350 -0.034 0.000 0.285 273 E C -1.528 174.982 176.600 -0.149 0.000 1.043 273 E CA -0.025 56.335 56.400 -0.067 0.000 0.839 273 E CB 0.421 30.101 29.700 -0.034 0.000 1.069 273 E HN 0.225 nan 8.360 nan 0.000 0.399 274 F N 3.445 123.425 119.950 0.050 0.000 2.421 274 F HA 0.404 4.911 4.527 -0.034 0.000 0.337 274 F C 0.304 176.129 175.800 0.042 0.000 1.105 274 F CA -0.460 57.574 58.000 0.056 0.000 1.049 274 F CB 1.483 40.535 39.000 0.088 0.000 1.139 274 F HN 0.256 nan 8.300 nan 0.000 0.479 275 Q N 4.868 124.797 119.800 0.215 0.000 2.295 275 Q HA 0.306 4.625 4.340 -0.034 0.000 0.259 275 Q C -2.639 173.430 176.000 0.116 0.000 0.966 275 Q CA -2.068 53.813 55.803 0.130 0.000 0.763 275 Q CB 2.366 31.146 28.738 0.070 0.000 1.283 275 Q HN 0.285 nan 8.270 nan 0.000 0.445 276 P HA 0.206 nan 4.420 nan 0.000 0.272 276 P C -2.413 174.970 177.300 0.138 0.000 1.240 276 P CA -1.098 62.059 63.100 0.095 0.000 0.791 276 P CB 0.014 31.751 31.700 0.061 0.000 0.978 277 P HA 0.061 nan 4.420 nan 0.000 0.271 277 P C 0.112 177.443 177.300 0.052 0.000 1.233 277 P CA 0.042 63.218 63.100 0.126 0.000 0.789 277 P CB 0.490 32.243 31.700 0.089 0.000 0.951 278 L N 0.823 122.035 121.223 -0.019 0.000 2.490 278 L HA 0.036 4.356 4.340 -0.034 0.000 0.274 278 L C 1.401 178.257 176.870 -0.024 0.000 1.201 278 L CA 0.108 54.883 54.840 -0.109 0.000 0.869 278 L CB -0.434 41.532 42.059 -0.155 0.000 1.123 278 L HN 0.321 nan 8.230 nan 0.000 0.484 279 K N 4.624 125.010 120.400 -0.023 0.000 2.518 279 K HA -0.016 4.283 4.320 -0.034 0.000 0.276 279 K C -1.345 175.253 176.600 -0.005 0.000 0.974 279 K CA -1.021 55.262 56.287 -0.007 0.000 0.986 279 K CB 0.195 32.691 32.500 -0.007 0.000 0.901 279 K HN 0.422 nan 8.250 nan 0.000 0.497 280 P HA -0.194 nan 4.420 nan 0.000 0.217 280 P C 1.364 178.658 177.300 -0.010 0.000 1.148 280 P CA 1.427 64.530 63.100 0.004 0.000 0.828 280 P CB -0.159 31.543 31.700 0.003 0.000 0.783 281 V N -2.979 116.919 119.914 -0.027 0.000 2.515 281 V HA -0.187 3.913 4.120 -0.034 0.000 0.250 281 V C 2.510 178.551 176.094 -0.089 0.000 1.058 281 V CA 1.368 63.637 62.300 -0.052 0.000 1.064 281 V CB -1.634 30.158 31.823 -0.053 0.000 0.675 281 V HN -0.038 nan 8.190 nan 0.000 0.461 282 I N -0.049 120.467 120.570 -0.090 0.000 2.235 282 I HA -0.175 3.975 4.170 -0.034 0.000 0.241 282 I C 3.016 179.095 176.117 -0.063 0.000 1.085 282 I CA 1.640 62.844 61.300 -0.160 0.000 1.378 282 I CB -0.465 37.441 38.000 -0.157 0.000 1.076 282 I HN 0.279 nan 8.210 nan 0.000 0.415 283 Q N 0.707 120.554 119.800 0.078 0.000 2.096 283 Q HA -0.276 4.044 4.340 -0.034 0.000 0.208 283 Q C 1.721 177.845 176.000 0.207 0.000 0.993 283 Q CA 1.960 57.894 55.803 0.218 0.000 0.862 283 Q CB -0.239 28.563 28.738 0.107 0.000 0.915 283 Q HN 0.500 nan 8.270 nan 0.000 0.416 284 D N -0.025 120.413 120.400 0.063 0.000 2.219 284 D HA -0.071 4.548 4.640 -0.034 0.000 0.205 284 D C 1.634 177.924 176.300 -0.016 0.000 0.970 284 D CA 1.042 55.060 54.000 0.030 0.000 0.851 284 D CB -0.164 40.634 40.800 -0.003 0.000 0.943 284 D HN 0.266 nan 8.370 nan 0.000 0.488 285 A N 0.235 122.983 122.820 -0.121 0.000 2.070 285 A HA -0.124 4.175 4.320 -0.034 0.000 0.220 285 A C 1.610 179.056 177.584 -0.230 0.000 1.159 285 A CA 0.524 52.427 52.037 -0.223 0.000 0.656 285 A CB -1.015 17.774 19.000 -0.351 0.000 0.800 285 A HN 0.179 nan 8.150 nan 0.000 0.453 286 F N 0.361 120.282 119.950 -0.048 0.000 2.773 286 F HA -0.063 4.443 4.527 -0.034 0.000 0.299 286 F C 1.405 177.195 175.800 -0.017 0.000 1.204 286 F CA 0.596 58.581 58.000 -0.026 0.000 1.454 286 F CB 0.101 39.094 39.000 -0.012 0.000 1.117 286 F HN 0.262 nan 8.300 nan 0.000 0.590 287 D N -0.239 120.214 120.400 0.089 0.000 2.301 287 D HA 0.017 4.637 4.640 -0.034 0.000 0.206 287 D C 0.724 177.025 176.300 0.002 0.000 0.979 287 D CA 0.713 54.742 54.000 0.050 0.000 0.874 287 D CB 0.141 40.955 40.800 0.024 0.000 0.968 287 D HN 0.245 nan 8.370 nan 0.000 0.510 288 K N 1.209 121.587 120.400 -0.037 0.000 2.682 288 K HA 0.409 4.708 4.320 -0.034 0.000 0.189 288 K C -0.524 176.015 176.600 -0.101 0.000 1.062 288 K CA -0.075 56.171 56.287 -0.069 0.000 0.997 288 K CB 1.013 33.464 32.500 -0.082 0.000 1.405 288 K HN 0.107 nan 8.250 nan 0.000 0.588 289 I N -3.237 117.285 120.570 -0.079 0.000 2.793 289 I HA 0.334 4.484 4.170 -0.034 0.000 0.295 289 I C -1.065 175.035 176.117 -0.029 0.000 1.610 289 I CA -1.107 60.094 61.300 -0.164 0.000 0.986 289 I CB 1.294 39.092 38.000 -0.337 0.000 1.402 289 I HN 0.298 nan 8.210 nan 0.000 0.500 290 H N 2.098 121.231 119.070 0.105 0.000 4.462 290 H HA -0.159 4.377 4.556 -0.033 0.000 0.253 290 H C -0.790 174.729 175.328 0.318 0.000 0.554 290 H CA 1.181 57.335 56.048 0.176 0.000 0.688 290 H CB -0.470 29.381 29.762 0.148 0.000 1.017 290 H HN 1.025 nan 8.280 nan 0.000 0.299 291 F N -1.828 118.274 119.950 0.253 0.000 2.517 291 F HA 0.129 4.636 4.527 -0.033 0.000 0.456 291 F C 1.152 177.066 175.800 0.191 0.000 0.881 291 F CA 1.077 59.186 58.000 0.182 0.000 0.672 291 F CB -0.382 38.705 39.000 0.146 0.000 1.401 291 F HN 0.756 nan 8.300 nan 0.000 0.513 292 G N 1.079 110.040 108.800 0.269 0.000 2.543 292 G HA2 0.612 4.552 3.960 -0.034 0.000 0.290 292 G HA3 0.612 4.552 3.960 -0.034 0.000 0.290 292 G C -0.936 174.095 174.900 0.219 0.000 1.310 292 G CA -0.012 45.219 45.100 0.218 0.000 1.025 292 G HN 1.048 nan 8.290 nan 0.000 0.502 293 A N -0.644 122.298 122.820 0.204 0.000 2.538 293 A HA 0.464 4.764 4.320 -0.034 0.000 0.293 293 A C -1.116 176.429 177.584 -0.065 0.000 1.065 293 A CA -0.513 51.598 52.037 0.122 0.000 0.936 293 A CB 0.870 19.912 19.000 0.071 0.000 1.481 293 A HN 0.921 nan 8.150 nan 0.000 0.394 294 L N 2.614 123.553 121.223 -0.473 0.000 2.360 294 L HA 0.678 4.997 4.340 -0.034 0.000 0.276 294 L C 0.668 177.422 176.870 -0.193 0.000 1.121 294 L CA 0.865 55.350 54.840 -0.592 0.000 0.845 294 L CB 1.014 42.212 42.059 -1.434 0.000 1.143 294 L HN 0.804 nan 8.230 nan 0.000 0.452 295 G N 4.201 112.965 108.800 -0.060 0.000 2.473 295 G HA2 0.597 4.537 3.960 -0.034 0.000 0.321 295 G HA3 0.597 4.537 3.960 -0.034 0.000 0.321 295 G C -1.267 173.643 174.900 0.017 0.000 1.200 295 G CA -0.674 44.443 45.100 0.027 0.000 0.963 295 G HN 0.538 nan 8.290 nan 0.000 0.483 296 K N -0.267 120.139 120.400 0.010 0.000 2.422 296 K HA 0.638 4.937 4.320 -0.034 0.000 0.251 296 K C -1.488 175.017 176.600 -0.159 0.000 0.933 296 K CA -0.721 55.539 56.287 -0.044 0.000 0.798 296 K CB 3.046 35.559 32.500 0.021 0.000 1.238 296 K HN 0.264 nan 8.250 nan 0.000 0.428 297 V N 4.019 123.769 119.914 -0.273 0.000 2.623 297 V HA 0.389 4.489 4.120 -0.034 0.000 0.304 297 V C -0.809 174.929 176.094 -0.593 0.000 1.054 297 V CA -0.942 61.057 62.300 -0.501 0.000 0.882 297 V CB 1.755 33.147 31.823 -0.719 0.000 1.002 297 V HN 0.617 nan 8.190 nan 0.000 0.424 298 I N 4.673 124.867 120.570 -0.627 0.000 2.336 298 I HA 0.475 4.625 4.170 -0.034 0.000 0.292 298 I C -0.648 175.066 176.117 -0.672 0.000 0.991 298 I CA -0.411 60.547 61.300 -0.571 0.000 1.227 298 I CB 1.122 38.700 38.000 -0.703 0.000 1.366 298 I HN 0.430 nan 8.210 nan 0.000 0.466 299 F N 4.457 124.284 119.950 -0.205 0.000 2.361 299 F HA 0.357 4.862 4.527 -0.036 0.000 0.364 299 F C 0.741 176.325 175.800 -0.360 0.000 1.117 299 F CA -0.609 57.213 58.000 -0.297 0.000 1.071 299 F CB 0.961 39.837 39.000 -0.206 0.000 1.188 299 F HN 0.381 nan 8.300 nan 0.000 0.464 300 E N 4.001 124.027 120.200 -0.291 0.000 2.146 300 E HA 0.389 4.719 4.350 -0.034 0.000 0.282 300 E C -1.079 175.300 176.600 -0.369 0.000 0.989 300 E CA -0.500 55.805 56.400 -0.158 0.000 0.799 300 E CB 1.336 31.013 29.700 -0.038 0.000 1.088 300 E HN 0.339 nan 8.360 nan 0.000 0.397 301 F N 1.038 121.011 119.950 0.040 0.000 2.483 301 F HA 0.146 4.650 4.527 -0.038 0.000 0.329 301 F C 1.678 177.513 175.800 0.058 0.000 1.064 301 F CA -0.788 57.228 58.000 0.028 0.000 0.986 301 F CB 1.164 40.253 39.000 0.149 0.000 1.218 301 F HN 0.412 nan 8.300 nan 0.000 0.484 302 E N 1.139 121.466 120.200 0.210 0.000 2.038 302 E HA -0.176 4.154 4.350 -0.034 0.000 0.195 302 E C -0.165 176.558 176.600 0.204 0.000 1.000 302 E CA 1.822 58.338 56.400 0.195 0.000 0.803 302 E CB 0.048 29.828 29.700 0.134 0.000 0.750 302 E HN 0.694 nan 8.360 nan 0.000 0.448 303 E N -2.372 117.920 120.200 0.154 0.000 2.423 303 E HA 0.232 4.561 4.350 -0.034 0.000 0.280 303 E C -1.341 175.149 176.600 -0.184 0.000 1.030 303 E CA -0.795 55.617 56.400 0.019 0.000 0.812 303 E CB 0.553 30.245 29.700 -0.013 0.000 1.313 303 E HN 0.094 nan 8.360 nan 0.000 0.456 304 C N 1.817 120.845 119.300 -0.454 0.000 2.576 304 C HA 0.523 4.963 4.460 -0.034 0.000 0.401 304 C C 1.004 175.533 174.990 -0.768 0.000 1.314 304 C CA 0.133 58.460 59.018 -1.151 0.000 1.855 304 C CB -1.340 25.768 27.740 -1.052 0.000 2.537 304 C HN 0.718 nan 8.230 nan 0.000 0.578 305 C N 4.452 123.300 119.300 -0.753 0.000 3.304 305 C HA 0.585 5.025 4.460 -0.034 0.000 0.264 305 C C -0.538 174.409 174.990 -0.072 0.000 2.233 305 C CA -0.824 58.036 59.018 -0.263 0.000 1.661 305 C CB -2.216 25.479 27.740 -0.075 0.000 3.383 305 C HN 0.986 nan 8.230 nan 0.000 0.427 306 W N -0.463 120.792 121.300 -0.075 0.000 3.017 306 W HA 0.772 5.413 4.660 -0.032 0.000 0.341 306 W C -0.215 176.286 176.519 -0.030 0.000 1.180 306 W CA -1.165 56.145 57.345 -0.058 0.000 1.097 306 W CB 0.216 29.634 29.460 -0.070 0.000 1.468 306 W HN 0.051 nan 8.180 nan 0.000 0.584 307 S N 1.300 117.159 115.700 0.265 0.000 2.531 307 S HA 0.107 4.557 4.470 -0.034 0.000 0.279 307 S C 0.116 174.839 174.600 0.205 0.000 1.305 307 S CA -0.211 58.078 58.200 0.148 0.000 1.058 307 S CB -0.101 63.161 63.200 0.104 0.000 0.899 307 S HN 0.487 nan 8.310 nan 0.000 0.493 308 N N 3.863 122.615 118.700 0.087 0.000 2.451 308 N HA 0.080 4.800 4.740 -0.034 0.000 0.264 308 N C 1.095 176.631 175.510 0.044 0.000 1.167 308 N CA -0.074 53.028 53.050 0.087 0.000 0.898 308 N CB 0.445 38.944 38.487 0.021 0.000 1.176 308 N HN 0.829 nan 8.380 nan 0.000 0.507 309 E N -0.019 120.205 120.200 0.040 0.000 2.085 309 E HA -0.097 4.233 4.350 -0.034 0.000 0.194 309 E C 0.009 176.605 176.600 -0.007 0.000 0.994 309 E CA 0.718 57.125 56.400 0.012 0.000 0.801 309 E CB 0.303 30.009 29.700 0.010 0.000 0.743 309 E HN 0.120 nan 8.360 nan 0.000 0.453 310 S N -1.861 113.826 115.700 -0.020 0.000 2.588 310 S HA 0.241 4.691 4.470 -0.034 0.000 0.275 310 S C 0.100 174.649 174.600 -0.086 0.000 1.130 310 S CA -0.197 57.966 58.200 -0.061 0.000 0.855 310 S CB 1.755 64.896 63.200 -0.099 0.000 1.116 310 S HN 0.166 nan 8.310 nan 0.000 0.472 311 S N 1.635 117.268 115.700 -0.112 0.000 2.540 311 S HA 0.383 4.832 4.470 -0.034 0.000 0.218 311 S C -0.109 174.347 174.600 -0.239 0.000 0.977 311 S CA -0.272 57.847 58.200 -0.135 0.000 0.918 311 S CB -0.118 63.027 63.200 -0.091 0.000 0.806 311 S HN 0.470 nan 8.310 nan 0.000 0.496 312 K N 1.598 121.800 120.400 -0.331 0.000 2.450 312 K HA 0.589 4.889 4.320 -0.034 0.000 0.257 312 K C -1.266 175.034 176.600 -0.500 0.000 0.953 312 K CA -0.247 55.716 56.287 -0.540 0.000 0.844 312 K CB 1.768 33.592 32.500 -1.127 0.000 1.103 312 K HN 0.293 nan 8.250 nan 0.000 0.429 313 I N 2.115 122.486 120.570 -0.333 0.000 2.569 313 I HA 0.346 4.496 4.170 -0.034 0.000 0.290 313 I C -0.726 175.453 176.117 0.103 0.000 1.088 313 I CA -1.188 59.998 61.300 -0.190 0.000 1.047 313 I CB 2.361 40.184 38.000 -0.295 0.000 1.237 313 I HN 0.041 nan 8.210 nan 0.000 0.421 314 V N 3.757 123.764 119.914 0.155 0.000 2.588 314 V HA 0.457 4.557 4.120 -0.034 0.000 0.304 314 V C -0.009 176.299 176.094 0.357 0.000 1.042 314 V CA -0.585 61.952 62.300 0.396 0.000 0.877 314 V CB 2.266 34.400 31.823 0.519 0.000 0.996 314 V HN 0.833 nan 8.190 nan 0.000 0.425 315 T N 3.790 118.568 114.554 0.374 0.000 2.767 315 T HA 0.716 5.046 4.350 -0.034 0.000 0.288 315 T C -0.410 174.513 174.700 0.371 0.000 0.963 315 T CA -0.548 61.745 62.100 0.323 0.000 1.019 315 T CB 0.672 69.620 68.868 0.133 0.000 0.923 315 T HN 0.351 nan 8.240 nan 0.000 0.468 316 L N 2.748 124.217 121.223 0.411 0.000 2.395 316 L HA 0.596 4.916 4.340 -0.034 0.000 0.269 316 L C 1.153 178.237 176.870 0.357 0.000 1.133 316 L CA -1.126 53.908 54.840 0.324 0.000 0.812 316 L CB 0.584 42.811 42.059 0.280 0.000 1.125 316 L HN 0.887 nan 8.230 nan 0.000 0.452 317 A N 2.619 125.564 122.820 0.208 0.000 2.366 317 A HA 0.202 4.502 4.320 -0.034 0.000 0.249 317 A C 0.060 177.737 177.584 0.155 0.000 1.084 317 A CA -0.534 51.624 52.037 0.201 0.000 0.794 317 A CB 0.010 19.038 19.000 0.048 0.000 1.034 317 A HN 0.778 nan 8.150 nan 0.000 0.491 318 N N 0.518 119.298 118.700 0.134 0.000 2.441 318 N HA 0.272 4.992 4.740 -0.034 0.000 0.251 318 N C 0.197 175.689 175.510 -0.030 0.000 1.242 318 N CA 0.754 53.816 53.050 0.019 0.000 0.898 318 N CB 0.689 39.166 38.487 -0.018 0.000 1.100 318 N HN 0.768 nan 8.380 nan 0.000 0.443 319 S N -1.012 114.642 115.700 -0.077 0.000 2.704 319 S HA 0.821 5.271 4.470 -0.034 0.000 0.296 319 S C -0.224 174.307 174.600 -0.116 0.000 1.138 319 S CA -0.847 57.267 58.200 -0.142 0.000 0.875 319 S CB 1.832 64.874 63.200 -0.263 0.000 1.151 319 S HN 0.598 nan 8.310 nan 0.000 0.500 320 T N -2.658 111.850 114.554 -0.078 0.000 2.883 320 T HA 0.463 4.793 4.350 -0.034 0.000 0.296 320 T C 0.238 174.943 174.700 0.008 0.000 1.117 320 T CA -0.774 61.311 62.100 -0.025 0.000 1.006 320 T CB 1.071 69.953 68.868 0.024 0.000 1.191 320 T HN 0.395 nan 8.240 nan 0.000 0.508 321 N N 0.106 118.805 118.700 -0.001 0.000 2.457 321 N HA 0.011 4.731 4.740 -0.034 0.000 0.180 321 N C 1.417 176.940 175.510 0.022 0.000 1.050 321 N CA 0.807 53.859 53.050 0.004 0.000 0.906 321 N CB -0.467 38.017 38.487 -0.005 0.000 0.968 321 N HN 0.759 nan 8.380 nan 0.000 0.445 322 E N 0.013 120.239 120.200 0.043 0.000 2.152 322 E HA 0.032 4.362 4.350 -0.034 0.000 0.192 322 E C 1.493 178.131 176.600 0.062 0.000 0.983 322 E CA 0.454 56.877 56.400 0.040 0.000 0.818 322 E CB -0.353 29.375 29.700 0.046 0.000 0.758 322 E HN 0.541 nan 8.360 nan 0.000 0.467 323 F N 0.612 120.548 119.950 -0.025 0.000 2.102 323 F HA -0.217 4.290 4.527 -0.033 0.000 0.298 323 F C 1.882 177.667 175.800 -0.026 0.000 1.105 323 F CA 1.052 59.045 58.000 -0.012 0.000 1.239 323 F CB -0.377 38.622 39.000 -0.002 0.000 0.991 323 F HN -0.144 nan 8.300 nan 0.000 0.474 324 V N 0.747 120.610 119.914 -0.086 0.000 2.332 324 V HA -0.323 3.777 4.120 -0.034 0.000 0.248 324 V C 2.283 178.255 176.094 -0.204 0.000 1.055 324 V CA 2.344 64.537 62.300 -0.178 0.000 1.038 324 V CB -0.864 30.930 31.823 -0.049 0.000 0.651 324 V HN 0.373 nan 8.190 nan 0.000 0.450 325 E N 0.034 120.157 120.200 -0.128 0.000 2.058 325 E HA -0.227 4.103 4.350 -0.034 0.000 0.194 325 E C 2.166 178.677 176.600 -0.149 0.000 0.997 325 E CA 1.759 58.093 56.400 -0.110 0.000 0.801 325 E CB -0.278 29.384 29.700 -0.063 0.000 0.746 325 E HN 0.570 nan 8.360 nan 0.000 0.450 326 I N 0.749 121.210 120.570 -0.183 0.000 2.226 326 I HA -0.263 3.887 4.170 -0.034 0.000 0.245 326 I C 2.355 178.313 176.117 -0.265 0.000 1.100 326 I CA 0.804 61.987 61.300 -0.194 0.000 1.374 326 I CB -0.288 37.607 38.000 -0.175 0.000 1.057 326 I HN 0.003 nan 8.210 nan 0.000 0.413 327 V N 0.805 120.469 119.914 -0.417 0.000 2.295 327 V HA -0.241 3.858 4.120 -0.034 0.000 0.246 327 V C 2.630 178.574 176.094 -0.249 0.000 1.049 327 V CA 1.680 63.745 62.300 -0.391 0.000 1.024 327 V CB -0.800 30.725 31.823 -0.496 0.000 0.648 327 V HN 0.368 nan 8.190 nan 0.000 0.447 328 R N 0.784 121.156 120.500 -0.213 0.000 2.081 328 R HA -0.076 4.244 4.340 -0.034 0.000 0.235 328 R C 2.001 178.220 176.300 -0.135 0.000 1.131 328 R CA 1.326 57.330 56.100 -0.161 0.000 0.960 328 R CB -0.991 29.230 30.300 -0.132 0.000 0.856 328 R HN 0.578 nan 8.270 nan 0.000 0.436 329 N N 0.952 119.576 118.700 -0.126 0.000 2.300 329 N HA -0.008 4.712 4.740 -0.034 0.000 0.179 329 N C 0.535 175.988 175.510 -0.096 0.000 1.016 329 N CA 0.543 53.534 53.050 -0.099 0.000 0.876 329 N CB -0.235 38.203 38.487 -0.083 0.000 0.979 329 N HN 0.095 nan 8.380 nan 0.000 0.432 330 A N 1.418 124.170 122.820 -0.112 0.000 2.587 330 A HA -0.092 4.207 4.320 -0.034 0.000 0.235 330 A C 1.297 178.828 177.584 -0.089 0.000 1.044 330 A CA 0.166 52.144 52.037 -0.098 0.000 0.754 330 A CB 0.127 19.057 19.000 -0.117 0.000 0.968 330 A HN 0.368 nan 8.150 nan 0.000 0.509 331 E N 1.679 121.837 120.200 -0.070 0.000 2.340 331 E HA -0.045 4.284 4.350 -0.034 0.000 0.194 331 E C 0.509 177.072 176.600 -0.060 0.000 0.996 331 E CA 0.846 57.209 56.400 -0.062 0.000 0.869 331 E CB 0.027 29.698 29.700 -0.049 0.000 0.835 331 E HN 0.928 nan 8.360 nan 0.000 0.493 332 N N -1.615 117.049 118.700 -0.059 0.000 3.387 332 N HA -0.030 4.689 4.740 -0.034 0.000 0.294 332 N C 0.530 176.009 175.510 -0.052 0.000 1.519 332 N CA -0.495 52.523 53.050 -0.053 0.000 0.875 332 N CB 0.172 38.635 38.487 -0.039 0.000 1.657 332 N HN -0.034 nan 8.380 nan 0.000 0.527 333 L N 0.241 121.438 121.223 -0.043 0.000 2.046 333 L HA -0.122 4.198 4.340 -0.034 0.000 0.208 333 L C 1.643 178.498 176.870 -0.024 0.000 1.077 333 L CA 1.613 56.431 54.840 -0.038 0.000 0.747 333 L CB -0.564 41.478 42.059 -0.028 0.000 0.896 333 L HN 0.535 nan 8.230 nan 0.000 0.432 334 D N -0.103 120.286 120.400 -0.018 0.000 2.097 334 D HA -0.254 4.365 4.640 -0.034 0.000 0.195 334 D C 1.967 178.261 176.300 -0.010 0.000 0.989 334 D CA 1.474 55.468 54.000 -0.009 0.000 0.827 334 D CB -0.064 40.731 40.800 -0.009 0.000 0.966 334 D HN 0.414 nan 8.370 nan 0.000 0.456 335 E N 0.100 120.288 120.200 -0.021 0.000 2.268 335 E HA -0.148 4.182 4.350 -0.034 0.000 0.195 335 E C 2.084 178.668 176.600 -0.026 0.000 0.995 335 E CA 0.192 56.578 56.400 -0.023 0.000 0.836 335 E CB 0.071 29.752 29.700 -0.033 0.000 0.763 335 E HN 0.054 nan 8.360 nan 0.000 0.491 336 L N 1.171 122.375 121.223 -0.031 0.000 2.068 336 L HA -0.101 4.219 4.340 -0.034 0.000 0.204 336 L C 1.601 178.477 176.870 0.010 0.000 1.076 336 L CA 1.827 56.647 54.840 -0.034 0.000 0.753 336 L CB -0.296 41.727 42.059 -0.060 0.000 0.910 336 L HN 0.036 nan 8.230 nan 0.000 0.439 337 D N -0.223 120.191 120.400 0.024 0.000 2.178 337 D HA -0.093 4.527 4.640 -0.034 0.000 0.201 337 D C 1.332 177.663 176.300 0.051 0.000 0.980 337 D CA 1.060 55.098 54.000 0.063 0.000 0.842 337 D CB -0.133 40.702 40.800 0.058 0.000 0.948 337 D HN 0.545 nan 8.370 nan 0.000 0.472 351 V N 3.680 123.606 119.914 0.021 0.000 2.465 351 V HA 0.834 4.934 4.120 -0.034 0.000 0.279 351 V C 0.852 176.991 176.094 0.075 0.000 1.045 351 V CA 0.381 62.704 62.300 0.038 0.000 0.938 351 V CB 0.911 32.735 31.823 0.001 0.000 0.986 351 V HN 1.195 nan 8.190 nan 0.000 0.467 352 T N -0.003 114.550 114.554 -0.002 0.000 2.831 352 T HA 0.213 4.543 4.350 -0.034 0.000 0.287 352 T C 1.168 175.590 174.700 -0.463 0.000 1.070 352 T CA -0.027 61.897 62.100 -0.293 0.000 1.010 352 T CB 1.244 70.002 68.868 -0.182 0.000 1.264 352 T HN 0.792 nan 8.240 nan 0.000 0.532 353 C N -1.898 116.802 119.300 -1.000 0.000 2.466 353 C HA 0.192 4.632 4.460 -0.034 0.000 0.283 353 C C 1.494 176.202 174.990 -0.469 0.000 1.472 353 C CA -0.484 58.082 59.018 -0.753 0.000 1.765 353 C CB -2.219 24.979 27.740 -0.903 0.000 1.724 353 C HN 0.786 nan 8.230 nan 0.000 0.560 354 W N 0.823 122.047 121.300 -0.126 0.000 3.132 354 W HA 0.280 4.920 4.660 -0.033 0.000 0.364 354 W C 2.079 178.586 176.519 -0.020 0.000 1.129 354 W CA -0.174 57.146 57.345 -0.041 0.000 1.815 354 W CB -0.067 29.359 29.460 -0.056 0.000 1.099 354 W HN 0.089 nan 8.180 nan 0.000 0.605 355 S N 0.628 116.412 115.700 0.140 0.000 2.562 355 S HA -0.002 4.447 4.470 -0.034 0.000 0.221 355 S C 0.581 175.230 174.600 0.081 0.000 0.975 355 S CA 0.403 58.665 58.200 0.103 0.000 0.918 355 S CB -0.187 63.059 63.200 0.076 0.000 0.772 355 S HN 0.232 nan 8.310 nan 0.000 0.531 356 Q N 0.127 119.981 119.800 0.090 0.000 2.522 356 Q HA 0.386 4.705 4.340 -0.034 0.000 0.285 356 Q C -3.596 172.458 176.000 0.091 0.000 0.982 356 Q CA -2.267 53.569 55.803 0.056 0.000 0.805 356 Q CB 0.739 29.521 28.738 0.073 0.000 1.457 356 Q HN -0.089 nan 8.270 nan 0.000 0.394 357 P HA 0.349 nan 4.420 nan 0.000 0.271 357 P C -0.665 176.753 177.300 0.197 0.000 1.218 357 P CA -0.194 62.997 63.100 0.150 0.000 0.780 357 P CB 0.870 32.643 31.700 0.122 0.000 0.901 358 L N 2.433 123.816 121.223 0.266 0.000 2.408 358 L HA 0.490 4.810 4.340 -0.034 0.000 0.268 358 L C -0.402 176.663 176.870 0.326 0.000 0.986 358 L CA -0.974 54.003 54.840 0.229 0.000 0.820 358 L CB 1.988 44.183 42.059 0.227 0.000 1.303 358 L HN 0.285 nan 8.230 nan 0.000 0.411 359 F N 3.321 123.255 119.950 -0.026 0.000 2.411 359 F HA 0.644 5.152 4.527 -0.032 0.000 0.352 359 F C -1.264 174.421 175.800 -0.192 0.000 1.123 359 F CA -1.041 56.993 58.000 0.057 0.000 1.044 359 F CB 0.799 39.888 39.000 0.150 0.000 1.135 359 F HN 0.074 nan 8.300 nan 0.000 0.461 360 F N 5.297 124.926 119.950 -0.535 0.000 2.495 360 F HA 0.585 5.091 4.527 -0.035 0.000 0.327 360 F C -0.515 174.745 175.800 -0.902 0.000 1.103 360 F CA -1.261 56.352 58.000 -0.644 0.000 0.949 360 F CB 1.760 40.434 39.000 -0.543 0.000 1.142 360 F HN 0.101 nan 8.300 nan 0.000 0.457 361 V N 2.968 122.557 119.914 -0.542 0.000 2.350 361 V HA 0.203 4.302 4.120 -0.034 0.000 0.276 361 V C 0.026 175.958 176.094 -0.270 0.000 1.028 361 V CA -0.955 61.103 62.300 -0.404 0.000 0.860 361 V CB 1.287 32.987 31.823 -0.204 0.000 0.990 361 V HN 0.803 nan 8.190 nan 0.000 0.453 362 N N 5.043 123.566 118.700 -0.295 0.000 2.555 362 N HA 0.190 4.910 4.740 -0.034 0.000 0.244 362 N C 0.931 176.481 175.510 0.066 0.000 1.114 362 N CA -0.450 52.525 53.050 -0.124 0.000 0.963 362 N CB 0.567 38.970 38.487 -0.140 0.000 1.276 362 N HN 0.691 nan 8.380 nan 0.000 0.510 363 L N 1.979 123.301 121.223 0.166 0.000 2.362 363 L HA -0.126 4.194 4.340 -0.034 0.000 0.219 363 L C 2.528 179.480 176.870 0.136 0.000 1.134 363 L CA 0.412 55.306 54.840 0.089 0.000 0.807 363 L CB -0.390 41.766 42.059 0.162 0.000 0.927 363 L HN 0.530 nan 8.230 nan 0.000 0.447 364 S N 0.274 116.133 115.700 0.266 0.000 2.370 364 S HA -0.254 4.196 4.470 -0.034 0.000 0.226 364 S C 2.109 176.754 174.600 0.075 0.000 1.033 364 S CA 1.709 60.012 58.200 0.171 0.000 1.011 364 S CB -0.008 63.298 63.200 0.176 0.000 0.852 364 S HN 0.402 nan 8.310 nan 0.000 0.457 365 K N 0.360 120.810 120.400 0.083 0.000 2.031 365 K HA -0.060 4.240 4.320 -0.034 0.000 0.205 365 K C 2.364 178.969 176.600 0.007 0.000 1.049 365 K CA 1.647 57.953 56.287 0.031 0.000 0.939 365 K CB -0.370 32.148 32.500 0.029 0.000 0.717 365 K HN 0.552 nan 8.250 nan 0.000 0.438 366 S N -0.622 115.066 115.700 -0.020 0.000 2.395 366 S HA -0.091 4.359 4.470 -0.034 0.000 0.225 366 S C 1.895 176.475 174.600 -0.033 0.000 1.027 366 S CA 1.387 59.559 58.200 -0.047 0.000 0.965 366 S CB -0.168 62.940 63.200 -0.153 0.000 0.812 366 S HN 0.517 nan 8.310 nan 0.000 0.482 367 T N -4.103 110.434 114.554 -0.029 0.000 2.975 367 T HA 0.544 4.874 4.350 -0.034 0.000 0.261 367 T C 1.485 176.196 174.700 0.019 0.000 0.984 367 T CA 0.697 62.800 62.100 0.005 0.000 0.911 367 T CB 0.230 69.107 68.868 0.016 0.000 1.127 367 T HN 1.231 nan 8.240 nan 0.000 0.514 368 G N 1.044 109.859 108.800 0.025 0.000 2.157 368 G HA2 -0.198 3.742 3.960 -0.034 0.000 0.248 368 G HA3 -0.198 3.742 3.960 -0.034 0.000 0.248 368 G C -0.046 174.878 174.900 0.040 0.000 0.979 368 G CA -0.008 45.103 45.100 0.018 0.000 0.650 368 G HN 0.777 nan 8.290 nan 0.000 0.529 369 V N 0.871 120.837 119.914 0.087 0.000 2.427 369 V HA 0.697 4.797 4.120 -0.034 0.000 0.286 369 V C 1.042 177.279 176.094 0.239 0.000 1.034 369 V CA -0.065 62.319 62.300 0.140 0.000 0.893 369 V CB 1.633 33.543 31.823 0.145 0.000 0.982 369 V HN 1.059 nan 8.190 nan 0.000 0.452 370 A N 4.209 127.176 122.820 0.244 0.000 3.046 370 A HA 0.533 4.833 4.320 -0.034 0.000 0.259 370 A C 0.545 178.476 177.584 0.578 0.000 1.843 370 A CA 0.137 52.391 52.037 0.362 0.000 1.451 370 A CB -0.646 18.484 19.000 0.218 0.000 1.025 370 A HN 0.730 nan 8.150 nan 0.000 0.625 371 S N -0.567 115.484 115.700 0.586 0.000 2.607 371 S HA 0.771 5.220 4.470 -0.034 0.000 0.273 371 S C -0.658 174.336 174.600 0.657 0.000 1.148 371 S CA -0.524 58.002 58.200 0.543 0.000 0.833 371 S CB 1.379 64.856 63.200 0.461 0.000 1.130 371 S HN 0.455 nan 8.310 nan 0.000 0.470 378 A N 1.591 124.453 122.820 0.071 0.000 2.371 378 A HA 0.548 4.848 4.320 -0.034 0.000 0.257 378 A C -1.580 176.032 177.584 0.047 0.000 1.089 378 A CA -0.645 51.410 52.037 0.030 0.000 0.794 378 A CB -0.019 18.964 19.000 -0.028 0.000 1.029 378 A HN 0.647 nan 8.150 nan 0.000 0.488 379 P HA -0.055 nan 4.420 nan 0.000 0.236 379 P C 1.327 178.649 177.300 0.036 0.000 1.177 379 P CA 0.242 63.350 63.100 0.014 0.000 0.773 379 P CB 0.145 31.854 31.700 0.015 0.000 0.878 380 L N 0.927 122.176 121.223 0.045 0.000 2.042 380 L HA -0.134 4.186 4.340 -0.034 0.000 0.210 380 L C 2.196 179.098 176.870 0.053 0.000 1.076 380 L CA 2.253 57.115 54.840 0.037 0.000 0.749 380 L CB -1.707 40.395 42.059 0.071 0.000 0.893 380 L HN -0.074 nan 8.230 nan 0.000 0.432 381 T N 0.029 114.615 114.554 0.054 0.000 2.665 381 T HA -0.206 4.124 4.350 -0.034 0.000 0.268 381 T C 1.615 176.335 174.700 0.035 0.000 1.035 381 T CA 1.995 64.121 62.100 0.045 0.000 1.151 381 T CB -0.515 68.374 68.868 0.035 0.000 0.862 381 T HN 0.458 nan 8.240 nan 0.000 0.438 382 N N 0.408 119.127 118.700 0.032 0.000 2.166 382 N HA -0.126 4.594 4.740 -0.034 0.000 0.186 382 N C 1.738 177.256 175.510 0.014 0.000 1.019 382 N CA 1.021 54.081 53.050 0.017 0.000 0.856 382 N CB -0.376 38.116 38.487 0.009 0.000 0.993 382 N HN 0.466 nan 8.380 nan 0.000 0.426 383 H N 0.816 119.849 119.070 -0.061 0.000 2.333 383 H HA 0.047 4.583 4.556 -0.034 0.000 0.302 383 H C 1.686 176.940 175.328 -0.124 0.000 1.075 383 H CA 1.043 57.037 56.048 -0.091 0.000 1.348 383 H CB 0.003 29.701 29.762 -0.107 0.000 1.393 383 H HN 0.067 nan 8.280 nan 0.000 0.509 384 I N 1.474 122.093 120.570 0.082 0.000 2.252 384 I HA -0.186 3.963 4.170 -0.034 0.000 0.245 384 I C 2.287 178.376 176.117 -0.046 0.000 1.102 384 I CA 1.008 62.313 61.300 0.007 0.000 1.385 384 I CB -1.003 37.023 38.000 0.044 0.000 1.064 384 I HN 0.341 nan 8.210 nan 0.000 0.414 385 E N 0.822 120.994 120.200 -0.046 0.000 2.153 385 E HA -0.170 4.159 4.350 -0.034 0.000 0.194 385 E C 2.197 178.738 176.600 -0.097 0.000 0.988 385 E CA 1.567 57.923 56.400 -0.073 0.000 0.811 385 E CB -0.055 29.608 29.700 -0.061 0.000 0.746 385 E HN 0.529 nan 8.360 nan 0.000 0.466 386 S N 1.262 116.890 115.700 -0.121 0.000 2.447 386 S HA -0.097 4.353 4.470 -0.034 0.000 0.233 386 S C 1.829 176.336 174.600 -0.154 0.000 1.006 386 S CA 0.718 58.831 58.200 -0.144 0.000 0.957 386 S CB -0.485 62.607 63.200 -0.181 0.000 0.773 386 S HN 0.435 nan 8.310 nan 0.000 0.507 387 I N -0.790 119.683 120.570 -0.161 0.000 3.856 387 I HA 0.409 4.559 4.170 -0.034 0.000 0.330 387 I C 1.580 177.653 176.117 -0.074 0.000 1.546 387 I CA -0.762 60.464 61.300 -0.125 0.000 1.132 387 I CB 0.135 38.048 38.000 -0.146 0.000 1.157 387 I HN 0.112 nan 8.210 nan 0.000 0.440 388 R N 0.132 120.585 120.500 -0.078 0.000 2.241 388 R HA -0.044 4.276 4.340 -0.034 0.000 0.224 388 R C 1.078 177.342 176.300 -0.060 0.000 1.101 388 R CA 1.097 57.156 56.100 -0.068 0.000 0.995 388 R CB -0.315 29.928 30.300 -0.096 0.000 0.870 388 R HN 0.286 nan 8.270 nan 0.000 0.463 389 E N 1.053 121.219 120.200 -0.056 0.000 2.435 389 E HA -0.018 4.312 4.350 -0.034 0.000 0.195 389 E C -0.367 176.216 176.600 -0.028 0.000 1.029 389 E CA 0.428 56.800 56.400 -0.046 0.000 0.865 389 E CB 0.068 29.740 29.700 -0.048 0.000 0.833 389 E HN 0.227 nan 8.360 nan 0.000 0.510 390 D N 0.382 120.771 120.400 -0.017 0.000 2.524 390 D HA 0.029 4.648 4.640 -0.034 0.000 0.222 390 D C 0.602 176.922 176.300 0.034 0.000 1.142 390 D CA -0.096 53.908 54.000 0.006 0.000 0.973 390 D CB 0.275 41.079 40.800 0.007 0.000 1.025 390 D HN -0.189 nan 8.370 nan 0.000 0.519 391 K N 1.800 122.216 120.400 0.026 0.000 2.032 391 K HA -0.167 4.133 4.320 -0.034 0.000 0.209 391 K C 1.524 178.194 176.600 0.116 0.000 1.048 391 K CA 1.106 57.423 56.287 0.050 0.000 0.927 391 K CB 0.056 32.559 32.500 0.005 0.000 0.712 391 K HN 0.532 nan 8.250 nan 0.000 0.441 392 E N 0.317 120.574 120.200 0.094 0.000 2.085 392 E HA -0.186 4.144 4.350 -0.034 0.000 0.194 392 E C 2.232 178.956 176.600 0.207 0.000 0.994 392 E CA 0.953 57.439 56.400 0.144 0.000 0.801 392 E CB -0.110 29.642 29.700 0.087 0.000 0.743 392 E HN 0.235 nan 8.360 nan 0.000 0.453 393 R N 0.836 121.424 120.500 0.148 0.000 2.092 393 R HA -0.109 4.210 4.340 -0.034 0.000 0.231 393 R C 2.246 178.664 176.300 0.198 0.000 1.119 393 R CA 0.816 57.003 56.100 0.146 0.000 0.970 393 R CB -0.078 30.276 30.300 0.090 0.000 0.864 393 R HN 0.158 nan 8.270 nan 0.000 0.440 394 L N -0.258 121.099 121.223 0.224 0.000 2.056 394 L HA -0.159 4.161 4.340 -0.034 0.000 0.207 394 L C 2.316 179.481 176.870 0.491 0.000 1.078 394 L CA 1.132 56.175 54.840 0.338 0.000 0.749 394 L CB -0.553 41.680 42.059 0.290 0.000 0.901 394 L HN 0.198 nan 8.230 nan 0.000 0.433 395 F N 0.747 120.860 119.950 0.272 0.000 2.126 395 F HA -0.242 4.265 4.527 -0.033 0.000 0.299 395 F C 2.603 178.528 175.800 0.209 0.000 1.096 395 F CA 1.810 59.962 58.000 0.254 0.000 1.255 395 F CB -0.268 38.814 39.000 0.137 0.000 0.997 395 F HN -0.068 nan 8.300 nan 0.000 0.479 396 S N 0.021 115.790 115.700 0.114 0.000 2.402 396 S HA -0.182 4.267 4.470 -0.034 0.000 0.229 396 S C 1.824 176.377 174.600 -0.078 0.000 1.021 396 S CA 1.208 59.388 58.200 -0.032 0.000 0.974 396 S CB -0.813 62.443 63.200 0.093 0.000 0.800 396 S HN 0.530 nan 8.310 nan 0.000 0.484 397 F N 0.997 120.856 119.950 -0.151 0.000 2.186 397 F HA 0.045 4.551 4.527 -0.035 0.000 0.299 397 F C 1.301 176.817 175.800 -0.474 0.000 1.090 397 F CA 1.254 59.054 58.000 -0.334 0.000 1.307 397 F CB -0.100 38.616 39.000 -0.472 0.000 1.019 397 F HN 0.151 nan 8.300 nan 0.000 0.489 398 F N -0.349 119.621 119.950 0.033 0.000 2.749 398 F HA 0.109 4.616 4.527 -0.032 0.000 0.300 398 F C 2.295 177.908 175.800 -0.312 0.000 1.103 398 F CA 0.244 58.186 58.000 -0.096 0.000 1.342 398 F CB -0.623 38.484 39.000 0.179 0.000 1.098 398 F HN -0.023 nan 8.300 nan 0.000 0.586 399 Q N 1.936 121.549 119.800 -0.312 0.000 2.133 399 Q HA -0.203 4.116 4.340 -0.034 0.000 0.208 399 Q C -0.709 175.142 176.000 -0.249 0.000 0.991 399 Q CA 2.212 57.731 55.803 -0.472 0.000 0.867 399 Q CB -1.040 27.280 28.738 -0.698 0.000 0.911 399 Q HN 0.186 nan 8.270 nan 0.000 0.417 400 P HA -0.136 nan 4.420 nan 0.000 0.217 400 P C 1.515 178.799 177.300 -0.027 0.000 1.150 400 P CA 1.948 65.029 63.100 -0.031 0.000 0.832 400 P CB -0.296 31.453 31.700 0.082 0.000 0.787 401 V N -2.884 116.842 119.914 -0.313 0.000 2.591 401 V HA -0.131 3.968 4.120 -0.034 0.000 0.249 401 V C 2.647 178.543 176.094 -0.329 0.000 1.053 401 V CA 1.124 63.148 62.300 -0.461 0.000 1.068 401 V CB -1.910 29.541 31.823 -0.620 0.000 0.689 401 V HN -0.075 nan 8.190 nan 0.000 0.462 402 L N 0.639 121.690 121.223 -0.287 0.000 2.046 402 L HA -0.110 4.210 4.340 -0.034 0.000 0.208 402 L C 2.755 179.514 176.870 -0.185 0.000 1.077 402 L CA 1.921 56.590 54.840 -0.285 0.000 0.747 402 L CB -0.883 41.025 42.059 -0.252 0.000 0.896 402 L HN 0.358 nan 8.230 nan 0.000 0.432 403 N N 0.200 118.833 118.700 -0.112 0.000 2.142 403 N HA -0.182 4.538 4.740 -0.034 0.000 0.186 403 N C 1.813 177.308 175.510 -0.025 0.000 1.023 403 N CA 1.061 54.082 53.050 -0.049 0.000 0.852 403 N CB -0.180 38.299 38.487 -0.012 0.000 0.998 403 N HN 0.114 nan 8.380 nan 0.000 0.424 404 K N 1.016 121.431 120.400 0.026 0.000 2.097 404 K HA 0.070 4.369 4.320 -0.034 0.000 0.206 404 K C 0.857 177.452 176.600 -0.009 0.000 1.049 404 K CA 0.479 56.813 56.287 0.078 0.000 0.933 404 K CB -0.276 32.400 32.500 0.294 0.000 0.717 404 K HN 0.114 nan 8.250 nan 0.000 0.442 408 C N 2.225 121.522 119.300 -0.006 0.000 2.449 408 C HA 0.173 4.613 4.460 -0.034 0.000 0.283 408 C C 1.556 176.548 174.990 0.005 0.000 1.453 408 C CA 0.374 59.391 59.018 -0.000 0.000 1.779 408 C CB -0.772 26.965 27.740 -0.005 0.000 1.779 408 C HN 0.354 nan 8.230 nan 0.000 0.546 409 L N 0.641 121.870 121.223 0.009 0.000 2.848 409 L HA 0.169 4.488 4.340 -0.034 0.000 0.240 409 L C -0.263 176.656 176.870 0.082 0.000 1.232 409 L CA 0.147 55.019 54.840 0.053 0.000 1.031 409 L CB -0.507 41.597 42.059 0.075 0.000 1.338 409 L HN 0.275 nan 8.230 nan 0.000 0.509 410 D N 0.232 120.662 120.400 0.050 0.000 2.699 410 D HA -0.175 4.444 4.640 -0.034 0.000 0.239 410 D C 0.343 176.677 176.300 0.057 0.000 1.136 410 D CA 1.016 55.044 54.000 0.046 0.000 0.668 410 D CB -0.813 40.012 40.800 0.042 0.000 1.060 410 D HN 0.426 nan 8.370 nan 0.000 0.429 411 S N -1.228 114.505 115.700 0.056 0.000 2.971 411 S HA 0.659 5.109 4.470 -0.034 0.000 0.320 411 S C -0.570 174.051 174.600 0.035 0.000 1.111 411 S CA -0.534 57.702 58.200 0.061 0.000 0.870 411 S CB 2.018 65.278 63.200 0.101 0.000 1.331 411 S HN 0.141 nan 8.310 nan 0.000 0.635 412 E N 0.275 120.494 120.200 0.033 0.000 2.404 412 E HA 0.386 4.716 4.350 -0.034 0.000 0.264 412 E C -1.485 175.129 176.600 0.024 0.000 0.946 412 E CA -0.965 55.452 56.400 0.027 0.000 0.806 412 E CB 0.509 30.229 29.700 0.034 0.000 1.334 412 E HN 0.515 nan 8.360 nan 0.000 0.429 413 D N 0.698 121.118 120.400 0.033 0.000 2.419 413 D HA 0.052 4.671 4.640 -0.034 0.000 0.236 413 D C -0.382 175.966 176.300 0.080 0.000 1.165 413 D CA 0.175 54.203 54.000 0.046 0.000 0.882 413 D CB 0.679 41.512 40.800 0.055 0.000 1.201 413 D HN -0.028 nan 8.370 nan 0.000 0.443 414 V N 2.425 122.413 119.914 0.123 0.000 2.583 414 V HA 0.172 4.272 4.120 -0.034 0.000 0.287 414 V C 0.725 176.971 176.094 0.254 0.000 1.051 414 V CA -0.429 62.004 62.300 0.221 0.000 1.010 414 V CB 0.833 32.859 31.823 0.339 0.000 0.988 414 V HN 0.299 nan 8.190 nan 0.000 0.478 415 I N 3.707 124.384 120.570 0.178 0.000 2.331 415 I HA 0.228 4.377 4.170 -0.034 0.000 0.292 415 I C 0.260 176.354 176.117 -0.039 0.000 0.998 415 I CA -0.347 61.005 61.300 0.086 0.000 1.267 415 I CB 1.228 39.261 38.000 0.054 0.000 1.386 415 I HN 0.569 nan 8.210 nan 0.000 0.476 416 D N 6.432 126.702 120.400 -0.217 0.000 2.348 416 D HA 0.230 4.850 4.640 -0.034 0.000 0.259 416 D C 0.049 176.177 176.300 -0.285 0.000 1.296 416 D CA 0.294 53.979 54.000 -0.526 0.000 0.931 416 D CB 0.785 41.085 40.800 -0.833 0.000 1.067 416 D HN 0.710 nan 8.370 nan 0.000 0.503 428 N N 1.243 119.951 118.700 0.013 0.000 2.313 428 N HA 0.176 4.896 4.740 -0.034 0.000 0.207 428 N C -0.549 174.978 175.510 0.028 0.000 1.141 428 N CA 0.354 53.411 53.050 0.012 0.000 0.830 428 N CB 0.414 38.907 38.487 0.010 0.000 1.008 428 N HN 0.541 nan 8.380 nan 0.000 0.481 429 K N 1.436 121.859 120.400 0.038 0.000 2.207 429 K HA 0.383 4.683 4.320 -0.034 0.000 0.255 429 K C -2.550 174.100 176.600 0.083 0.000 0.941 429 K CA -1.708 54.613 56.287 0.057 0.000 0.825 429 K CB 1.911 34.443 32.500 0.054 0.000 1.119 429 K HN -0.084 nan 8.250 nan 0.000 0.430 430 P HA 0.076 nan 4.420 nan 0.000 0.276 430 P C -0.678 176.771 177.300 0.249 0.000 1.253 430 P CA -0.324 62.871 63.100 0.158 0.000 0.766 430 P CB 0.798 32.499 31.700 0.002 0.000 0.845 431 V N 5.621 125.708 119.914 0.289 0.000 2.334 431 V HA 0.131 4.230 4.120 -0.034 0.000 0.281 431 V C 0.509 176.700 176.094 0.162 0.000 1.016 431 V CA -0.887 61.523 62.300 0.184 0.000 0.832 431 V CB 1.265 33.135 31.823 0.079 0.000 0.999 431 V HN 0.441 nan 8.190 nan 0.000 0.439 432 L N 6.898 128.121 121.223 0.001 0.000 2.361 432 L HA 0.410 4.730 4.340 -0.034 0.000 0.278 432 L C 1.206 177.868 176.870 -0.348 0.000 1.113 432 L CA 0.729 55.354 54.840 -0.359 0.000 0.849 432 L CB 0.499 42.371 42.059 -0.311 0.000 1.155 432 L HN 0.474 nan 8.230 nan 0.000 0.452 433 R N 3.184 123.404 120.500 -0.466 0.000 2.225 433 R HA 0.296 4.616 4.340 -0.034 0.000 0.194 433 R C 0.025 176.061 176.300 -0.440 0.000 0.957 433 R CA 0.204 55.965 56.100 -0.566 0.000 1.042 433 R CB -0.230 29.339 30.300 -1.218 0.000 1.004 433 R HN 0.830 nan 8.270 nan 0.000 0.509 434 N N -0.310 118.170 118.700 -0.367 0.000 2.935 434 N HA 0.265 4.985 4.740 -0.034 0.000 0.248 434 N C -1.642 173.730 175.510 -0.230 0.000 1.276 434 N CA -0.428 52.485 53.050 -0.227 0.000 0.906 434 N CB 1.744 40.153 38.487 -0.131 0.000 1.564 434 N HN -0.186 nan 8.380 nan 0.000 0.500 435 I N 2.831 123.282 120.570 -0.199 0.000 2.498 435 I HA 0.478 4.628 4.170 -0.034 0.000 0.290 435 I C -0.653 175.305 176.117 -0.265 0.000 1.032 435 I CA -0.675 60.453 61.300 -0.286 0.000 1.073 435 I CB 2.025 39.899 38.000 -0.210 0.000 1.251 435 I HN 0.385 nan 8.210 nan 0.000 0.426 436 I N 6.293 126.653 120.570 -0.350 0.000 2.509 436 I HA 0.541 4.691 4.170 -0.034 0.000 0.293 436 I C -0.735 175.201 176.117 -0.301 0.000 1.020 436 I CA -0.925 60.213 61.300 -0.271 0.000 1.088 436 I CB 2.224 40.074 38.000 -0.249 0.000 1.267 436 I HN 0.151 nan 8.210 nan 0.000 0.430 437 V N 3.770 123.547 119.914 -0.228 0.000 2.680 437 V HA 0.399 4.499 4.120 -0.034 0.000 0.309 437 V C 0.240 176.208 176.094 -0.210 0.000 1.052 437 V CA -0.727 61.444 62.300 -0.215 0.000 0.908 437 V CB 2.045 33.766 31.823 -0.170 0.000 1.001 437 V HN 0.920 nan 8.190 nan 0.000 0.431 438 S N 1.926 117.507 115.700 -0.199 0.000 2.596 438 S HA 0.190 4.640 4.470 -0.034 0.000 0.260 438 S C 0.416 174.798 174.600 -0.363 0.000 1.336 438 S CA -0.102 57.918 58.200 -0.300 0.000 0.993 438 S CB 0.597 63.719 63.200 -0.131 0.000 0.923 438 S HN 0.896 nan 8.310 nan 0.000 0.567 439 N N -1.094 117.229 118.700 -0.628 0.000 2.167 439 N HA 0.103 4.823 4.740 -0.034 0.000 0.234 439 N C 0.120 175.436 175.510 -0.323 0.000 1.312 439 N CA -0.248 52.552 53.050 -0.416 0.000 0.861 439 N CB 0.181 38.440 38.487 -0.381 0.000 1.217 439 N HN 0.803 nan 8.380 nan 0.000 0.504 440 W N 1.194 122.483 121.300 -0.017 0.000 2.331 440 W HA -0.168 4.471 4.660 -0.035 0.000 0.291 440 W C 2.525 179.039 176.519 -0.010 0.000 1.214 440 W CA 1.595 58.938 57.345 -0.004 0.000 1.228 440 W CB -0.464 29.000 29.460 0.007 0.000 1.135 440 W HN 0.159 nan 8.180 nan 0.000 0.537 441 T N -1.750 112.896 114.554 0.154 0.000 3.023 441 T HA 0.000 4.330 4.350 -0.034 0.000 0.266 441 T C 1.586 176.304 174.700 0.029 0.000 1.093 441 T CA 0.794 62.945 62.100 0.084 0.000 1.129 441 T CB -0.178 68.717 68.868 0.046 0.000 0.899 441 T HN 0.199 nan 8.240 nan 0.000 0.491 442 R N 0.763 121.259 120.500 -0.007 0.000 2.282 442 R HA 0.209 4.529 4.340 -0.034 0.000 0.195 442 R C 0.291 176.560 176.300 -0.051 0.000 0.909 442 R CA 0.022 56.098 56.100 -0.041 0.000 1.039 442 R CB 0.082 30.341 30.300 -0.069 0.000 1.015 442 R HN 0.308 nan 8.270 nan 0.000 0.513 443 D N 2.661 123.045 120.400 -0.026 0.000 2.382 443 D HA 0.002 4.622 4.640 -0.034 0.000 0.259 443 D C -1.383 174.895 176.300 -0.037 0.000 1.224 443 D CA -2.027 51.961 54.000 -0.020 0.000 0.894 443 D CB 1.368 42.211 40.800 0.073 0.000 1.127 443 D HN -0.001 nan 8.370 nan 0.000 0.487 444 P HA -0.154 nan 4.420 nan 0.000 0.225 444 P C 0.680 177.837 177.300 -0.239 0.000 1.148 444 P CA 1.015 63.949 63.100 -0.276 0.000 0.779 444 P CB -0.058 31.366 31.700 -0.460 0.000 0.780 445 Y N -0.145 120.201 120.300 0.076 0.000 2.466 445 Y HA 0.066 4.595 4.550 -0.034 0.000 0.272 445 Y C 2.412 178.378 175.900 0.110 0.000 1.169 445 Y CA 0.372 58.524 58.100 0.087 0.000 1.285 445 Y CB 0.238 38.752 38.460 0.091 0.000 1.078 445 Y HN 0.148 nan 8.280 nan 0.000 0.523 446 S N -0.625 115.216 115.700 0.236 0.000 3.056 446 S HA 0.135 4.585 4.470 -0.034 0.000 0.255 446 S C 0.685 175.360 174.600 0.124 0.000 1.079 446 S CA -0.373 57.951 58.200 0.207 0.000 0.810 446 S CB 0.129 63.558 63.200 0.382 0.000 0.810 446 S HN 0.246 nan 8.310 nan 0.000 0.477 447 R N 1.953 122.524 120.500 0.119 0.000 3.264 447 R HA -0.098 4.221 4.340 -0.034 0.000 0.251 447 R C 0.602 176.942 176.300 0.067 0.000 0.971 447 R CA 0.243 56.384 56.100 0.069 0.000 0.658 447 R CB -2.476 27.845 30.300 0.033 0.000 1.095 447 R HN 0.798 nan 8.270 nan 0.000 0.443 448 G N 0.463 109.337 108.800 0.123 0.000 2.173 448 G HA2 -0.100 3.839 3.960 -0.034 0.000 0.268 448 G HA3 -0.100 3.839 3.960 -0.034 0.000 0.268 448 G C 1.156 176.099 174.900 0.071 0.000 0.522 448 G CA 0.640 45.814 45.100 0.123 0.000 1.020 448 G HN 0.698 nan 8.290 nan 0.000 0.416 449 A N 2.867 125.678 122.820 -0.015 0.000 1.984 449 A HA 0.382 4.682 4.320 -0.034 0.000 0.214 449 A C 1.025 178.608 177.584 -0.003 0.000 1.173 449 A CA 0.614 52.596 52.037 -0.091 0.000 0.673 449 A CB -0.116 18.633 19.000 -0.419 0.000 0.830 449 A HN 1.639 nan 8.150 nan 0.000 0.453 450 Y N 0.486 120.707 120.300 -0.131 0.000 2.527 450 Y HA -0.219 4.311 4.550 -0.034 0.000 0.220 450 Y C -0.064 175.930 175.900 0.156 0.000 1.708 450 Y CA 0.530 58.624 58.100 -0.009 0.000 1.407 450 Y CB -0.439 38.040 38.460 0.031 0.000 2.043 450 Y HN 0.264 nan 8.280 nan 0.000 0.260 451 S N 3.513 118.789 115.700 -0.708 0.000 2.599 451 S HA 0.900 5.350 4.470 -0.034 0.000 0.287 451 S C -0.452 173.700 174.600 -0.746 0.000 1.105 451 S CA -0.517 57.500 58.200 -0.306 0.000 0.899 451 S CB 1.793 65.061 63.200 0.113 0.000 1.100 451 S HN 1.003 nan 8.310 nan 0.000 0.482 452 A N 0.480 123.144 122.820 -0.260 0.000 2.332 452 A HA 0.459 4.759 4.320 -0.034 0.000 0.258 452 A C 0.402 177.531 177.584 -0.758 0.000 1.087 452 A CA -0.387 51.317 52.037 -0.556 0.000 0.802 452 A CB -0.069 18.425 19.000 -0.844 0.000 1.042 452 A HN 0.988 nan 8.150 nan 0.000 0.489 453 c N 2.816 121.061 118.600 -0.592 0.000 2.464 453 c HA 0.680 5.230 4.570 -0.034 0.000 0.370 453 c C -0.775 172.971 174.090 -0.573 0.000 1.267 453 c CA -0.733 55.364 56.329 -0.387 0.000 1.781 453 c CB -2.596 39.822 42.510 -0.153 0.000 2.431 453 c HN 0.457 nan 8.230 nan 0.000 0.556 454 F N 7.719 127.508 119.950 -0.268 0.000 2.495 454 F HA 0.580 5.087 4.527 -0.033 0.000 0.327 454 F C -1.478 174.232 175.800 -0.150 0.000 1.103 454 F CA -2.409 55.332 58.000 -0.432 0.000 0.949 454 F CB 1.178 39.850 39.000 -0.546 0.000 1.142 454 F HN 0.469 nan 8.300 nan 0.000 0.457 464 V N 1.615 121.462 119.914 -0.113 0.000 2.287 464 V HA -0.076 4.024 4.120 -0.034 0.000 0.248 464 V C 1.749 177.788 176.094 -0.091 0.000 1.053 464 V CA 2.044 64.291 62.300 -0.088 0.000 1.027 464 V CB -0.833 30.942 31.823 -0.081 0.000 0.646 464 V HN 0.625 nan 8.190 nan 0.000 0.447 468 N N 2.591 121.301 118.700 0.017 0.000 2.446 468 N HA 0.389 5.109 4.740 -0.034 0.000 0.179 468 N C 1.106 176.654 175.510 0.064 0.000 1.054 468 N CA 1.499 54.563 53.050 0.023 0.000 0.905 468 N CB 0.181 38.669 38.487 0.001 0.000 0.973 468 N HN 0.997 nan 8.380 nan 0.000 0.448 469 G N 0.933 109.816 108.800 0.138 0.000 2.814 469 G HA2 -0.283 3.657 3.960 -0.034 0.000 0.677 469 G HA3 -0.283 3.657 3.960 -0.034 0.000 0.677 469 G C 0.368 175.399 174.900 0.219 0.000 1.429 469 G CA 0.239 45.481 45.100 0.235 0.000 0.868 469 G HN 0.260 nan 8.290 nan 0.000 0.553 470 Q N 0.165 120.126 119.800 0.269 0.000 2.083 470 Q HA 0.220 4.539 4.340 -0.034 0.000 0.198 470 Q C 1.073 177.115 176.000 0.069 0.000 0.969 470 Q CA 2.880 58.784 55.803 0.169 0.000 0.838 470 Q CB 0.066 28.879 28.738 0.125 0.000 0.900 470 Q HN 1.175 nan 8.270 nan 0.000 0.436 471 D N -3.534 116.893 120.400 0.043 0.000 2.792 471 D HA 0.065 4.684 4.640 -0.034 0.000 0.335 471 D C 0.258 176.573 176.300 0.026 0.000 1.353 471 D CA 0.186 54.202 54.000 0.026 0.000 0.839 471 D CB -0.307 40.500 40.800 0.012 0.000 1.396 471 D HN -0.041 nan 8.370 nan 0.000 0.479 472 S N -0.986 114.728 115.700 0.024 0.000 2.419 472 S HA -0.167 4.283 4.470 -0.034 0.000 0.235 472 S C 1.281 175.942 174.600 0.101 0.000 1.019 472 S CA 0.722 58.957 58.200 0.058 0.000 0.982 472 S CB -0.363 62.863 63.200 0.043 0.000 0.789 472 S HN 0.465 nan 8.310 nan 0.000 0.490 473 R N 0.434 120.931 120.500 -0.005 0.000 2.225 473 R HA 0.433 4.753 4.340 -0.034 0.000 0.194 473 R C 0.333 176.632 176.300 -0.002 0.000 0.957 473 R CA 0.234 56.291 56.100 -0.072 0.000 1.042 473 R CB -0.165 29.999 30.300 -0.226 0.000 1.004 473 R HN 0.461 nan 8.270 nan 0.000 0.509 474 I N 3.470 124.018 120.570 -0.037 0.000 2.306 474 I HA 0.228 4.378 4.170 -0.034 0.000 0.288 474 I C -0.024 175.940 176.117 -0.255 0.000 1.036 474 I CA -0.489 60.740 61.300 -0.119 0.000 1.221 474 I CB 0.665 38.626 38.000 -0.064 0.000 1.385 474 I HN -0.261 nan 8.210 nan 0.000 0.472 475 R N 5.344 125.652 120.500 -0.321 0.000 2.856 475 R HA 0.701 5.021 4.340 -0.034 0.000 0.258 475 R C -1.125 174.796 176.300 -0.632 0.000 1.066 475 R CA -0.974 54.923 56.100 -0.338 0.000 1.045 475 R CB 1.480 31.709 30.300 -0.120 0.000 1.178 475 R HN 0.257 nan 8.270 nan 0.000 0.499 476 F N -0.659 119.294 119.950 0.006 0.000 2.565 476 F HA 0.722 5.228 4.527 -0.034 0.000 0.313 476 F C 0.065 175.834 175.800 -0.051 0.000 1.091 476 F CA -0.814 57.188 58.000 0.002 0.000 0.915 476 F CB 2.309 41.307 39.000 -0.002 0.000 1.208 476 F HN 0.602 nan 8.300 nan 0.000 0.453 477 A N 1.258 124.161 122.820 0.139 0.000 2.532 477 A HA 1.010 5.310 4.320 -0.034 0.000 0.290 477 A C -0.368 177.225 177.584 0.015 0.000 1.143 477 A CA -0.400 51.653 52.037 0.027 0.000 0.728 477 A CB 1.771 20.777 19.000 0.010 0.000 1.317 477 A HN 1.672 nan 8.150 nan 0.000 0.414 478 G N -0.592 108.191 108.800 -0.028 0.000 2.334 478 G HA2 0.365 4.305 3.960 -0.034 0.000 0.566 478 G HA3 0.365 4.305 3.960 -0.034 0.000 0.566 478 G C 0.041 174.930 174.900 -0.019 0.000 1.413 478 G CA 0.338 45.463 45.100 0.043 0.000 0.993 478 G HN 1.536 nan 8.290 nan 0.000 0.642 479 E N -0.649 119.624 120.200 0.122 0.000 2.273 479 E HA -0.261 4.069 4.350 -0.034 0.000 0.198 479 E C 1.497 178.148 176.600 0.084 0.000 1.002 479 E CA 1.958 58.404 56.400 0.077 0.000 0.828 479 E CB -0.287 29.455 29.700 0.071 0.000 0.747 479 E HN 0.808 nan 8.360 nan 0.000 0.491 480 H N 0.299 119.387 119.070 0.030 0.000 2.539 480 H HA 0.151 4.686 4.556 -0.034 0.000 0.269 480 H C 0.951 176.257 175.328 -0.037 0.000 0.980 480 H CA 1.048 57.105 56.048 0.014 0.000 1.152 480 H CB -0.059 29.748 29.762 0.076 0.000 1.407 480 H HN 0.287 nan 8.280 nan 0.000 0.564 481 T N -1.973 112.337 114.554 -0.407 0.000 3.174 481 T HA 0.420 4.749 4.350 -0.034 0.000 0.269 481 T C 0.358 174.966 174.700 -0.152 0.000 1.017 481 T CA -0.368 61.545 62.100 -0.311 0.000 0.899 481 T CB -0.179 68.491 68.868 -0.330 0.000 1.077 481 T HN 0.304 nan 8.240 nan 0.000 0.552 485 G N 1.078 109.859 108.800 -0.032 0.000 2.136 485 G HA2 -0.057 3.883 3.960 -0.034 0.000 0.242 485 G HA3 -0.057 3.883 3.960 -0.034 0.000 0.242 485 G C 0.556 175.285 174.900 -0.285 0.000 0.989 485 G CA 0.236 45.063 45.100 -0.455 0.000 0.682 485 G HN 0.982 nan 8.290 nan 0.000 0.522 486 A N -0.293 122.474 122.820 -0.088 0.000 2.567 486 A HA 0.591 4.891 4.320 -0.034 0.000 0.240 486 A C 2.137 179.724 177.584 0.005 0.000 1.053 486 A CA 1.998 54.019 52.037 -0.028 0.000 0.755 486 A CB -0.170 18.828 19.000 -0.003 0.000 0.978 486 A HN 2.419 nan 8.150 nan 0.000 0.507 487 G N 0.760 109.552 108.800 -0.013 0.000 2.184 487 G HA2 -0.273 3.667 3.960 -0.034 0.000 0.264 487 G HA3 -0.273 3.667 3.960 -0.034 0.000 0.264 487 G C 0.321 175.160 174.900 -0.100 0.000 0.975 487 G CA 0.436 45.506 45.100 -0.051 0.000 0.642 487 G HN 1.315 nan 8.290 nan 0.000 0.536 488 c N -0.293 118.224 118.600 -0.138 0.000 2.397 488 c HA 0.831 5.381 4.570 -0.034 0.000 0.343 488 c C 2.131 176.160 174.090 -0.103 0.000 1.188 488 c CA 0.034 56.283 56.329 -0.132 0.000 1.992 488 c CB 1.198 43.496 42.510 -0.354 0.000 2.358 488 c HN 0.858 nan 8.230 nan 0.000 0.518 489 A N 0.983 123.802 122.820 -0.002 0.000 1.933 489 A HA -0.170 4.130 4.320 -0.034 0.000 0.218 489 A C 1.748 179.429 177.584 0.161 0.000 1.175 489 A CA 2.060 54.110 52.037 0.021 0.000 0.628 489 A CB -0.801 18.153 19.000 -0.077 0.000 0.814 489 A HN 1.099 nan 8.150 nan 0.000 0.444 490 Y N -1.245 119.143 120.300 0.148 0.000 2.457 490 Y HA 0.267 4.796 4.550 -0.034 0.000 0.292 490 Y C 2.047 178.112 175.900 0.276 0.000 1.125 490 Y CA 0.427 58.634 58.100 0.177 0.000 1.254 490 Y CB -1.018 37.496 38.460 0.090 0.000 1.012 490 Y HN 0.061 nan 8.280 nan 0.000 0.555 491 G N 0.758 109.382 108.800 -0.294 0.000 2.394 491 G HA2 -0.132 3.808 3.960 -0.034 0.000 0.215 491 G HA3 -0.132 3.808 3.960 -0.034 0.000 0.215 491 G C 1.807 176.731 174.900 0.039 0.000 1.165 491 G CA 0.890 45.885 45.100 -0.175 0.000 0.784 491 G HN 0.605 nan 8.290 nan 0.000 0.535 492 A N 0.128 122.985 122.820 0.061 0.000 1.902 492 A HA -0.051 4.249 4.320 -0.034 0.000 0.217 492 A C 2.129 179.824 177.584 0.184 0.000 1.181 492 A CA 1.594 53.690 52.037 0.098 0.000 0.623 492 A CB -0.821 18.233 19.000 0.089 0.000 0.818 492 A HN 0.550 nan 8.150 nan 0.000 0.443 493 W N 0.899 122.235 121.300 0.060 0.000 2.317 493 W HA -0.258 4.382 4.660 -0.033 0.000 0.318 493 W C 2.076 178.649 176.519 0.089 0.000 1.227 493 W CA 2.411 59.815 57.345 0.098 0.000 1.269 493 W CB -0.185 29.371 29.460 0.160 0.000 1.155 493 W HN 0.409 nan 8.180 nan 0.000 0.484 494 E N 0.372 120.816 120.200 0.408 0.000 2.110 494 E HA -0.223 4.107 4.350 -0.034 0.000 0.193 494 E C 2.350 178.951 176.600 0.002 0.000 0.988 494 E CA 2.370 58.874 56.400 0.173 0.000 0.804 494 E CB -0.615 29.284 29.700 0.331 0.000 0.745 494 E HN 0.293 nan 8.360 nan 0.000 0.458 495 S N -0.966 114.750 115.700 0.028 0.000 2.399 495 S HA -0.075 4.375 4.470 -0.034 0.000 0.231 495 S C 2.222 176.789 174.600 -0.056 0.000 1.022 495 S CA 1.039 59.228 58.200 -0.019 0.000 0.983 495 S CB -0.876 62.310 63.200 -0.024 0.000 0.803 495 S HN 0.350 nan 8.310 nan 0.000 0.480 496 G N 1.837 110.592 108.800 -0.074 0.000 2.402 496 G HA2 -0.161 3.779 3.960 -0.034 0.000 0.216 496 G HA3 -0.161 3.779 3.960 -0.034 0.000 0.216 496 G C 1.548 176.348 174.900 -0.166 0.000 1.162 496 G CA 0.605 45.641 45.100 -0.107 0.000 0.777 496 G HN 0.570 nan 8.290 nan 0.000 0.539 497 R N 0.383 120.727 120.500 -0.261 0.000 2.096 497 R HA -0.033 4.287 4.340 -0.034 0.000 0.235 497 R C 2.542 178.743 176.300 -0.165 0.000 1.127 497 R CA 1.495 57.426 56.100 -0.281 0.000 0.968 497 R CB -0.314 29.717 30.300 -0.448 0.000 0.861 497 R HN 0.350 nan 8.270 nan 0.000 0.440 498 R N 0.277 120.704 120.500 -0.122 0.000 2.070 498 R HA -0.142 4.178 4.340 -0.034 0.000 0.233 498 R C 1.647 177.896 176.300 -0.085 0.000 1.137 498 R CA 1.793 57.846 56.100 -0.080 0.000 0.945 498 R CB -0.100 30.170 30.300 -0.049 0.000 0.845 498 R HN 0.227 nan 8.270 nan 0.000 0.430 499 E N 0.356 120.504 120.200 -0.088 0.000 2.106 499 E HA -0.122 4.207 4.350 -0.034 0.000 0.192 499 E C 1.845 178.366 176.600 -0.131 0.000 0.984 499 E CA 1.220 57.562 56.400 -0.097 0.000 0.806 499 E CB -0.239 29.412 29.700 -0.082 0.000 0.750 499 E HN 0.484 nan 8.360 nan 0.000 0.458 500 A N 0.739 123.481 122.820 -0.130 0.000 1.898 500 A HA -0.125 4.174 4.320 -0.034 0.000 0.216 500 A C 2.428 179.932 177.584 -0.133 0.000 1.181 500 A CA 1.915 53.870 52.037 -0.136 0.000 0.620 500 A CB -0.772 18.158 19.000 -0.117 0.000 0.819 500 A HN 0.230 nan 8.150 nan 0.000 0.442 501 T N -0.661 113.824 114.554 -0.116 0.000 2.777 501 T HA -0.131 4.199 4.350 -0.034 0.000 0.266 501 T C 2.058 176.693 174.700 -0.109 0.000 1.040 501 T CA 1.422 63.463 62.100 -0.097 0.000 1.141 501 T CB -0.243 68.578 68.868 -0.078 0.000 0.868 501 T HN 0.601 nan 8.240 nan 0.000 0.444 502 R N 0.806 121.236 120.500 -0.117 0.000 2.083 502 R HA -0.050 4.270 4.340 -0.034 0.000 0.237 502 R C 2.358 178.539 176.300 -0.199 0.000 1.137 502 R CA 1.484 57.509 56.100 -0.125 0.000 0.951 502 R CB -0.481 29.754 30.300 -0.108 0.000 0.851 502 R HN 0.374 nan 8.270 nan 0.000 0.434 503 I N 0.609 121.009 120.570 -0.284 0.000 2.226 503 I HA -0.242 3.908 4.170 -0.034 0.000 0.245 503 I C 2.242 178.161 176.117 -0.331 0.000 1.100 503 I CA 1.297 62.307 61.300 -0.482 0.000 1.374 503 I CB -0.182 37.483 38.000 -0.558 0.000 1.057 503 I HN 0.220 nan 8.210 nan 0.000 0.413 504 S N 0.470 116.047 115.700 -0.204 0.000 2.368 504 S HA -0.191 4.258 4.470 -0.034 0.000 0.225 504 S C 1.565 176.099 174.600 -0.110 0.000 1.030 504 S CA 1.402 59.525 58.200 -0.129 0.000 0.999 504 S CB -0.334 62.816 63.200 -0.083 0.000 0.844 504 S HN 0.436 nan 8.310 nan 0.000 0.459 505 D N 1.551 121.887 120.400 -0.107 0.000 2.117 505 D HA -0.044 4.575 4.640 -0.034 0.000 0.197 505 D C 1.861 178.106 176.300 -0.093 0.000 0.987 505 D CA 0.816 54.770 54.000 -0.077 0.000 0.829 505 D CB -0.361 40.403 40.800 -0.061 0.000 0.961 505 D HN 0.321 nan 8.370 nan 0.000 0.460 506 L N 0.084 121.232 121.223 -0.125 0.000 2.109 506 L HA -0.062 4.258 4.340 -0.034 0.000 0.207 506 L C 2.446 179.249 176.870 -0.112 0.000 1.086 506 L CA 0.521 55.299 54.840 -0.103 0.000 0.760 506 L CB -0.246 41.755 42.059 -0.097 0.000 0.910 506 L HN 0.013 nan 8.230 nan 0.000 0.437 507 L N -0.383 120.757 121.223 -0.137 0.000 2.291 507 L HA -0.163 4.157 4.340 -0.034 0.000 0.214 507 L C 2.515 179.272 176.870 -0.187 0.000 1.120 507 L CA 0.536 55.297 54.840 -0.132 0.000 0.799 507 L CB -0.369 41.625 42.059 -0.108 0.000 0.925 507 L HN 0.173 nan 8.230 nan 0.000 0.446 508 K N 1.099 121.409 120.400 -0.150 0.000 2.063 508 K HA -0.157 4.142 4.320 -0.034 0.000 0.208 508 K C 1.919 178.295 176.600 -0.373 0.000 1.048 508 K CA 1.431 57.636 56.287 -0.137 0.000 0.928 508 K CB -0.318 32.139 32.500 -0.072 0.000 0.713 508 K HN 0.218 nan 8.250 nan 0.000 0.442 509 L N 0.393 121.341 121.223 -0.459 0.000 2.261 509 L HA -0.163 4.157 4.340 -0.034 0.000 0.216 509 L C 1.892 178.464 176.870 -0.496 0.000 1.114 509 L CA 1.194 55.612 54.840 -0.703 0.000 0.777 509 L CB -0.495 41.370 42.059 -0.325 0.000 0.910 509 L HN 0.286 nan 8.230 nan 0.000 0.440 510 E N -0.665 119.293 120.200 -0.403 0.000 2.338 510 E HA -0.162 4.168 4.350 -0.034 0.000 0.197 510 E C 1.572 177.950 176.600 -0.369 0.000 1.007 510 E CA 0.613 56.791 56.400 -0.370 0.000 0.849 510 E CB 0.064 29.509 29.700 -0.425 0.000 0.774 510 E HN 0.597 nan 8.360 nan 0.000 0.506 511 H N -0.940 118.050 119.070 -0.134 0.000 2.575 511 H HA 0.089 4.625 4.556 -0.034 0.000 0.267 511 H C 0.237 175.543 175.328 -0.038 0.000 0.966 511 H CA 0.138 56.144 56.048 -0.071 0.000 1.165 511 H CB 0.130 29.861 29.762 -0.052 0.000 1.433 511 H HN 0.103 nan 8.280 nan 0.000 0.544 512 H N 0.905 119.946 119.070 -0.049 0.000 2.771 512 H HA 0.044 4.579 4.556 -0.034 0.000 0.364 512 H C 0.959 176.224 175.328 -0.106 0.000 1.133 512 H CA 0.262 56.248 56.048 -0.102 0.000 1.423 512 H CB 0.480 30.222 29.762 -0.033 0.000 1.425 512 H HN 0.239 nan 8.280 nan 0.000 0.606 513 H N 0.000 119.154 119.070 0.140 0.000 2.539 513 H HA 0.000 4.536 4.556 -0.034 0.000 0.296 513 H CA 0.000 56.096 56.048 0.080 0.000 1.023 513 H CB 0.000 29.787 29.762 0.041 0.000 1.292 513 H HN 0.000 nan 8.280 nan 0.000 0.496