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 2v0z_1_C DATA FIRST_RESID -5 DATA SEQUENCE LTLGNTTSSV ILTNYMDTQY YGEIGIGTPP QTFKVVFDTG SSNVWVPSSK DATA SEQUENCE cSYTAcVYHK LFDASDSSSY KHNGTELTLR YSTGTVSGFL SQDIITVGGI DATA SEQUENCE TVTXQMFGEV TEMPALPFML AEFDGVVGMG FIEQAIGRVT PIFDNIISQG DATA SEQUENCE VLKEDVFSFY YNRDSSLGGQ IVLGGSDPQH YEGNFHYINL IKTGVWQIQM DATA SEQUENCE KGVSVGSSTL LcEDGcLALV DTGASYISGS TSSIEKLMEA LGAKKRLFXD DATA SEQUENCE YVVKcNEGPT LPDISFHLGG KEYTLTSADY VFQESYLcTL AIHAMDIPPP DATA SEQUENCE TGPTWALGAT FIRKFYTEFD RRNNRIGFAL AR 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.876 176.870 0.009 0.000 1.165 -5 L CA 0.000 54.849 54.840 0.015 0.000 0.813 -5 L CB 0.000 42.075 42.059 0.027 0.000 0.961 -4 T N 5.944 120.499 114.554 0.002 0.000 2.791 -4 T HA 0.641 4.991 4.350 0.000 0.000 0.288 -4 T C 0.025 174.724 174.700 -0.000 0.000 0.999 -4 T CA -0.398 61.703 62.100 0.001 0.000 0.952 -4 T CB 0.868 69.734 68.868 -0.003 0.000 0.938 -4 T HN 0.489 nan 8.240 nan 0.000 0.444 -3 L N 2.015 123.242 121.223 0.007 0.000 2.439 -3 L HA 0.793 5.133 4.340 0.000 0.000 0.259 -3 L C 1.135 178.010 176.870 0.008 0.000 1.129 -3 L CA -0.514 54.333 54.840 0.011 0.000 0.803 -3 L CB 0.842 42.913 42.059 0.021 0.000 1.161 -3 L HN 0.793 nan 8.230 nan 0.000 0.462 -2 G N -0.253 108.554 108.800 0.012 0.000 3.291 -2 G HA2 0.170 4.131 3.960 0.000 0.000 0.173 -2 G HA3 0.170 4.131 3.960 0.000 0.000 0.173 -2 G C 0.053 174.963 174.900 0.017 0.000 1.099 -2 G CA -0.022 45.084 45.100 0.010 0.000 0.794 -2 G HN 0.645 nan 8.290 nan 0.000 0.651 -1 N N -1.062 117.648 118.700 0.017 0.000 2.193 -1 N HA 0.134 4.874 4.740 0.000 0.000 0.210 -1 N C 0.181 175.705 175.510 0.025 0.000 1.215 -1 N CA 0.171 53.234 53.050 0.020 0.000 0.901 -1 N CB 0.498 38.995 38.487 0.016 0.000 1.060 -1 N HN 0.277 nan 8.380 nan 0.000 0.508 0 T N 1.495 116.064 114.554 0.024 0.000 2.909 0 T HA 0.528 4.878 4.350 0.000 0.000 0.289 0 T C -0.016 174.710 174.700 0.044 0.000 1.005 0 T CA 0.016 62.133 62.100 0.028 0.000 1.084 0 T CB 1.351 70.230 68.868 0.019 0.000 0.975 0 T HN 0.427 nan 8.240 nan 0.000 0.509 1 T N -0.974 113.609 114.554 0.048 0.000 2.952 1 T HA 0.692 5.042 4.350 0.000 0.000 0.305 1 T C -0.743 173.988 174.700 0.051 0.000 1.064 1 T CA -0.800 61.341 62.100 0.067 0.000 1.008 1 T CB 1.753 70.666 68.868 0.076 0.000 1.078 1 T HN 0.374 nan 8.240 nan 0.000 0.459 2 S N 1.061 116.793 115.700 0.052 0.000 2.542 2 S HA 0.874 5.344 4.470 0.000 0.000 0.293 2 S C -0.594 174.011 174.600 0.007 0.000 1.089 2 S CA -0.766 57.450 58.200 0.027 0.000 0.961 2 S CB 1.678 64.890 63.200 0.020 0.000 1.062 2 S HN 1.182 nan 8.310 nan 0.000 0.483 3 S N 1.199 116.894 115.700 -0.008 0.000 2.536 3 S HA 0.822 5.292 4.470 0.000 0.000 0.298 3 S C -1.085 173.473 174.600 -0.071 0.000 1.083 3 S CA -0.669 57.509 58.200 -0.038 0.000 0.995 3 S CB 1.402 64.607 63.200 0.008 0.000 1.058 3 S HN 0.410 nan 8.310 nan 0.000 0.488 4 V N 2.882 122.705 119.914 -0.151 0.000 2.409 4 V HA 0.435 4.555 4.120 0.000 0.000 0.291 4 V C -0.665 175.364 176.094 -0.109 0.000 1.020 4 V CA -0.730 61.476 62.300 -0.156 0.000 0.848 4 V CB 1.100 32.711 31.823 -0.353 0.000 0.990 4 V HN 0.856 nan 8.190 nan 0.000 0.430 5 I N 5.892 126.447 120.570 -0.026 0.000 2.416 5 I HA 0.281 4.451 4.170 0.000 0.000 0.288 5 I C 0.157 176.281 176.117 0.012 0.000 1.051 5 I CA 0.495 61.800 61.300 0.009 0.000 1.375 5 I CB 0.672 38.691 38.000 0.032 0.000 1.407 5 I HN 0.400 nan 8.210 nan 0.000 0.516 6 L N 5.287 126.518 121.223 0.013 0.000 2.352 6 L HA 0.579 4.919 4.340 0.000 0.000 0.269 6 L C 0.217 177.027 176.870 -0.099 0.000 1.034 6 L CA -0.723 54.110 54.840 -0.011 0.000 0.806 6 L CB 1.397 43.493 42.059 0.062 0.000 1.244 6 L HN 0.442 nan 8.230 nan 0.000 0.447 7 T N 0.892 115.250 114.554 -0.327 0.000 2.829 7 T HA 0.229 4.580 4.350 0.000 0.000 0.282 7 T C -0.316 174.053 174.700 -0.552 0.000 0.990 7 T CA -0.448 61.395 62.100 -0.427 0.000 1.028 7 T CB 1.027 69.542 68.868 -0.588 0.000 0.951 7 T HN 0.406 nan 8.240 nan 0.000 0.460 8 N N 2.292 120.754 118.700 -0.396 0.000 2.501 8 N HA 0.131 4.871 4.740 0.000 0.000 0.245 8 N C -1.548 173.757 175.510 -0.343 0.000 0.974 8 N CA -0.601 52.080 53.050 -0.614 0.000 0.941 8 N CB 0.315 38.496 38.487 -0.511 0.000 1.122 8 N HN 0.693 nan 8.380 nan 0.000 0.507 9 Y N 5.311 125.373 120.300 -0.397 0.000 2.454 9 Y HA 0.245 4.795 4.550 0.000 0.000 0.345 9 Y C 0.961 176.765 175.900 -0.159 0.000 0.970 9 Y CA -0.406 57.608 58.100 -0.142 0.000 1.204 9 Y CB 0.356 38.862 38.460 0.076 0.000 1.122 9 Y HN 0.623 nan 8.280 nan 0.000 0.514 10 M N 5.137 124.396 119.600 -0.568 0.000 2.436 10 M HA -0.399 4.081 4.480 0.000 0.000 0.197 10 M C -0.022 176.156 176.300 -0.203 0.000 0.442 10 M CA 1.441 56.467 55.300 -0.457 0.000 0.473 10 M CB -1.118 31.052 32.600 -0.715 0.000 1.685 10 M HN 0.855 nan 8.290 nan 0.000 0.835 11 D N -1.912 118.366 120.400 -0.205 0.000 3.077 11 D HA -0.177 4.463 4.640 0.000 0.000 0.217 11 D C 1.078 177.414 176.300 0.060 0.000 1.162 11 D CA 1.954 55.934 54.000 -0.034 0.000 0.943 11 D CB -1.052 39.877 40.800 0.214 0.000 1.122 11 D HN 0.835 nan 8.370 nan 0.000 0.413 12 T N -4.628 109.883 114.554 -0.071 0.000 2.954 12 T HA 0.221 4.571 4.350 0.000 0.000 0.252 12 T C 0.620 175.330 174.700 0.017 0.000 0.983 12 T CA -0.181 61.907 62.100 -0.019 0.000 0.941 12 T CB 0.714 69.568 68.868 -0.023 0.000 1.141 12 T HN 0.093 nan 8.240 nan 0.000 0.500 13 Q N 0.481 120.284 119.800 0.004 0.000 2.290 13 Q HA 0.507 4.847 4.340 0.000 0.000 0.269 13 Q C -2.023 173.934 176.000 -0.072 0.000 1.016 13 Q CA -0.694 55.199 55.803 0.149 0.000 0.754 13 Q CB 2.136 31.137 28.738 0.437 0.000 1.247 13 Q HN 0.415 nan 8.270 nan 0.000 0.451 14 Y N 2.433 122.668 120.300 -0.108 0.000 2.328 14 Y HA 0.479 5.030 4.550 0.000 0.000 0.336 14 Y C -0.670 175.197 175.900 -0.054 0.000 0.960 14 Y CA -0.810 57.113 58.100 -0.295 0.000 1.134 14 Y CB 1.084 39.055 38.460 -0.815 0.000 1.166 14 Y HN 0.507 nan 8.280 nan 0.000 0.464 15 Y N 0.065 120.439 120.300 0.124 0.000 2.625 15 Y HA 0.971 5.522 4.550 0.000 0.000 0.338 15 Y C -0.385 175.638 175.900 0.205 0.000 1.123 15 Y CA -1.736 56.443 58.100 0.132 0.000 1.046 15 Y CB 1.183 39.673 38.460 0.050 0.000 1.299 15 Y HN 0.647 nan 8.280 nan 0.000 0.464 16 G N -0.072 109.020 108.800 0.486 0.000 3.251 16 G HA2 0.567 4.527 3.960 0.000 0.000 0.248 16 G HA3 0.567 4.527 3.960 0.000 0.000 0.248 16 G C -1.827 173.296 174.900 0.371 0.000 1.320 16 G CA -1.038 44.315 45.100 0.421 0.000 0.982 16 G HN 0.817 nan 8.290 nan 0.000 0.575 17 E N -1.106 119.268 120.200 0.290 0.000 2.277 17 E HA 0.639 4.989 4.350 0.000 0.000 0.266 17 E C -0.845 175.865 176.600 0.182 0.000 0.901 17 E CA -0.819 55.700 56.400 0.198 0.000 0.782 17 E CB 2.111 31.898 29.700 0.144 0.000 1.228 17 E HN 0.584 nan 8.360 nan 0.000 0.424 18 I N -0.850 119.795 120.570 0.126 0.000 2.894 18 I HA 0.791 4.961 4.170 0.000 0.000 0.302 18 I C -0.394 175.785 176.117 0.103 0.000 1.188 18 I CA -1.090 60.267 61.300 0.096 0.000 1.014 18 I CB 2.290 40.303 38.000 0.022 0.000 1.242 18 I HN 0.523 nan 8.210 nan 0.000 0.430 19 G N 4.596 113.442 108.800 0.076 0.000 2.415 19 G HA2 0.775 4.735 3.960 0.000 0.000 0.327 19 G HA3 0.775 4.735 3.960 0.000 0.000 0.327 19 G C -1.055 173.891 174.900 0.077 0.000 1.182 19 G CA -0.757 44.399 45.100 0.093 0.000 0.924 19 G HN 0.613 nan 8.290 nan 0.000 0.470 20 I N 1.437 122.095 120.570 0.148 0.000 2.533 20 I HA 0.655 4.825 4.170 0.000 0.000 0.290 20 I C 0.622 176.905 176.117 0.278 0.000 1.056 20 I CA -0.331 61.011 61.300 0.069 0.000 1.057 20 I CB 1.883 39.752 38.000 -0.217 0.000 1.240 20 I HN 1.031 nan 8.210 nan 0.000 0.423 21 G N 4.139 113.089 108.800 0.250 0.000 2.728 21 G HA2 -0.129 3.831 3.960 0.000 0.000 0.294 21 G HA3 -0.129 3.831 3.960 0.000 0.000 0.294 21 G C -0.636 174.389 174.900 0.209 0.000 1.342 21 G CA -0.811 44.490 45.100 0.335 0.000 0.866 21 G HN 0.594 nan 8.290 nan 0.000 0.534 22 T N 3.455 118.120 114.554 0.185 0.000 2.906 22 T HA 0.656 5.006 4.350 0.000 0.000 0.302 22 T C -2.174 172.581 174.700 0.091 0.000 1.002 22 T CA -0.414 61.758 62.100 0.120 0.000 0.988 22 T CB 2.483 71.416 68.868 0.108 0.000 0.972 22 T HN 0.681 nan 8.240 nan 0.000 0.447 23 P HA 0.301 nan 4.420 nan 0.000 0.273 23 P C -2.856 174.493 177.300 0.081 0.000 1.250 23 P CA -1.668 61.468 63.100 0.059 0.000 0.793 23 P CB -0.475 31.246 31.700 0.034 0.000 1.011 24 P HA 0.155 nan 4.420 nan 0.000 0.268 24 P C -0.560 176.785 177.300 0.075 0.000 1.204 24 P CA 0.423 63.578 63.100 0.092 0.000 0.768 24 P CB 0.240 31.979 31.700 0.064 0.000 0.842 25 Q N 1.042 120.923 119.800 0.136 0.000 2.348 25 Q HA 0.345 4.685 4.340 0.000 0.000 0.265 25 Q C 0.019 175.998 176.000 -0.035 0.000 0.998 25 Q CA -0.600 55.231 55.803 0.047 0.000 0.831 25 Q CB 1.228 30.112 28.738 0.242 0.000 1.251 25 Q HN 0.462 nan 8.270 nan 0.000 0.456 26 T N -0.498 113.918 114.554 -0.230 0.000 2.889 26 T HA 0.647 4.997 4.350 0.000 0.000 0.291 26 T C -0.407 173.993 174.700 -0.500 0.000 0.995 26 T CA -0.277 61.711 62.100 -0.186 0.000 1.092 26 T CB 0.453 69.261 68.868 -0.101 0.000 0.954 26 T HN 0.279 nan 8.240 nan 0.000 0.506 27 F N 0.117 120.053 119.950 -0.025 0.000 2.601 27 F HA 0.487 5.014 4.527 0.000 0.000 0.309 27 F C 0.250 176.018 175.800 -0.054 0.000 1.089 27 F CA -1.272 56.696 58.000 -0.053 0.000 0.940 27 F CB 2.409 41.341 39.000 -0.113 0.000 1.273 27 F HN 0.453 nan 8.300 nan 0.000 0.450 28 K N 2.639 123.103 120.400 0.106 0.000 2.227 28 K HA 0.663 4.984 4.320 0.000 0.000 0.280 28 K C -1.000 175.590 176.600 -0.018 0.000 1.041 28 K CA -0.634 55.685 56.287 0.054 0.000 0.905 28 K CB 1.487 33.897 32.500 -0.150 0.000 1.068 28 K HN 0.466 nan 8.250 nan 0.000 0.470 29 V N -0.495 119.382 119.914 -0.061 0.000 2.925 29 V HA 0.492 4.612 4.120 0.000 0.000 0.311 29 V C -0.403 175.438 176.094 -0.421 0.000 1.104 29 V CA -1.157 60.941 62.300 -0.337 0.000 0.954 29 V CB 1.811 33.292 31.823 -0.570 0.000 1.022 29 V HN 0.352 nan 8.190 nan 0.000 0.427 30 V N 3.382 122.948 119.914 -0.580 0.000 2.465 30 V HA 0.436 4.556 4.120 0.000 0.000 0.279 30 V C -0.422 175.382 176.094 -0.482 0.000 1.045 30 V CA 0.001 62.024 62.300 -0.461 0.000 0.938 30 V CB 1.030 32.407 31.823 -0.742 0.000 0.986 30 V HN 0.734 nan 8.190 nan 0.000 0.467 31 F N 3.024 122.958 119.950 -0.027 0.000 2.335 31 F HA 0.326 4.854 4.527 0.000 0.000 0.365 31 F C 0.376 176.163 175.800 -0.022 0.000 1.122 31 F CA -0.641 57.361 58.000 0.005 0.000 1.151 31 F CB 0.609 39.672 39.000 0.105 0.000 1.282 31 F HN 0.458 nan 8.300 nan 0.000 0.513 32 D N 1.907 122.277 120.400 -0.049 0.000 2.412 32 D HA 0.108 4.748 4.640 0.000 0.000 0.224 32 D C 1.160 177.390 176.300 -0.117 0.000 1.093 32 D CA -0.306 53.627 54.000 -0.110 0.000 0.850 32 D CB 1.010 41.733 40.800 -0.129 0.000 1.046 32 D HN 0.524 nan 8.370 nan 0.000 0.507 33 T N 0.062 114.460 114.554 -0.260 0.000 3.113 33 T HA 0.035 4.385 4.350 0.000 0.000 0.263 33 T C 1.792 176.538 174.700 0.077 0.000 1.143 33 T CA 0.388 62.352 62.100 -0.227 0.000 1.090 33 T CB 0.026 68.431 68.868 -0.772 0.000 0.922 33 T HN 0.334 nan 8.240 nan 0.000 0.521 34 G N 1.080 109.909 108.800 0.047 0.000 2.650 34 G HA2 0.302 4.262 3.960 0.000 0.000 0.214 34 G HA3 0.302 4.262 3.960 0.000 0.000 0.214 34 G C 0.604 175.617 174.900 0.188 0.000 1.136 34 G CA 0.364 45.544 45.100 0.133 0.000 0.789 34 G HN 0.793 nan 8.290 nan 0.000 0.536 35 S N -2.098 113.713 115.700 0.184 0.000 2.720 35 S HA 0.633 5.103 4.470 0.000 0.000 0.287 35 S C -0.036 174.663 174.600 0.166 0.000 1.168 35 S CA -0.109 58.223 58.200 0.220 0.000 0.832 35 S CB 1.812 65.246 63.200 0.391 0.000 1.166 35 S HN -0.049 nan 8.310 nan 0.000 0.493 36 S N 0.103 115.893 115.700 0.150 0.000 2.900 36 S HA 0.388 4.859 4.470 0.000 0.000 0.253 36 S C -0.523 174.138 174.600 0.101 0.000 1.029 36 S CA -0.473 57.795 58.200 0.114 0.000 1.096 36 S CB -0.410 62.856 63.200 0.110 0.000 1.067 36 S HN 0.666 nan 8.310 nan 0.000 0.610 37 N N 0.807 119.586 118.700 0.132 0.000 2.430 37 N HA 0.598 5.338 4.740 0.000 0.000 0.298 37 N C -1.032 174.555 175.510 0.129 0.000 1.130 37 N CA -0.500 52.630 53.050 0.133 0.000 0.894 37 N CB 1.434 40.017 38.487 0.160 0.000 1.209 37 N HN -0.099 nan 8.380 nan 0.000 0.503 38 V N 2.185 122.158 119.914 0.098 0.000 2.483 38 V HA 0.619 4.739 4.120 0.000 0.000 0.295 38 V C -0.677 175.498 176.094 0.135 0.000 1.035 38 V CA -0.562 61.743 62.300 0.008 0.000 0.896 38 V CB 0.567 32.378 31.823 -0.020 0.000 0.986 38 V HN 0.689 nan 8.190 nan 0.000 0.447 39 W N 4.654 125.894 121.300 -0.100 0.000 3.248 39 W HA 0.815 5.476 4.660 0.000 0.000 0.311 39 W C -1.887 174.490 176.519 -0.237 0.000 1.258 39 W CA -1.128 56.147 57.345 -0.116 0.000 1.191 39 W CB 1.218 30.613 29.460 -0.108 0.000 1.389 39 W HN 0.574 nan 8.180 nan 0.000 0.561 40 V N -1.695 118.264 119.914 0.075 0.000 3.114 40 V HA 0.669 4.789 4.120 0.000 0.000 0.308 40 V C -2.918 173.260 176.094 0.140 0.000 1.168 40 V CA -2.959 59.213 62.300 -0.214 0.000 1.015 40 V CB 1.756 32.993 31.823 -0.977 0.000 1.050 40 V HN 0.315 nan 8.190 nan 0.000 0.433 41 P HA 0.241 nan 4.420 nan 0.000 0.269 41 P C -0.393 177.012 177.300 0.175 0.000 1.209 41 P CA 0.493 63.701 63.100 0.180 0.000 0.776 41 P CB 0.696 32.518 31.700 0.205 0.000 0.876 42 S N 0.736 116.512 115.700 0.126 0.000 2.608 42 S HA 0.260 4.730 4.470 0.000 0.000 0.291 42 S C 1.327 176.032 174.600 0.175 0.000 1.146 42 S CA -0.172 58.133 58.200 0.176 0.000 1.043 42 S CB 0.385 63.647 63.200 0.104 0.000 1.037 42 S HN 0.434 nan 8.310 nan 0.000 0.520 43 S N 2.869 118.672 115.700 0.172 0.000 2.515 43 S HA 0.050 4.520 4.470 0.000 0.000 0.231 43 S C 0.986 175.655 174.600 0.114 0.000 0.987 43 S CA 0.503 58.770 58.200 0.113 0.000 0.936 43 S CB -0.356 62.872 63.200 0.046 0.000 0.766 43 S HN 0.751 nan 8.310 nan 0.000 0.528 44 K N 0.286 120.782 120.400 0.159 0.000 2.404 44 K HA 0.215 4.535 4.320 0.000 0.000 0.194 44 K C 0.405 177.097 176.600 0.153 0.000 1.023 44 K CA -0.180 56.205 56.287 0.165 0.000 1.094 44 K CB -0.002 32.648 32.500 0.251 0.000 0.841 44 K HN 0.445 nan 8.250 nan 0.000 0.523 45 c N 1.379 120.060 118.600 0.135 0.000 2.629 45 c HA 0.127 4.697 4.570 0.000 0.000 0.410 45 c C 2.214 176.411 174.090 0.178 0.000 1.339 45 c CA -0.222 56.181 56.329 0.123 0.000 1.810 45 c CB -0.153 42.401 42.510 0.074 0.000 2.549 45 c HN 0.563 nan 8.230 nan 0.000 0.589 46 S N 3.905 119.753 115.700 0.246 0.000 2.534 46 S HA -0.062 4.409 4.470 0.000 0.000 0.217 46 S C -0.176 174.552 174.600 0.213 0.000 1.097 46 S CA 1.748 60.078 58.200 0.217 0.000 1.288 46 S CB -0.479 62.851 63.200 0.217 0.000 1.109 46 S HN 1.137 nan 8.310 nan 0.000 0.398 47 Y N -0.241 120.095 120.300 0.060 0.000 2.795 47 Y HA -0.144 4.406 4.550 0.000 0.000 0.031 47 Y C 1.182 177.141 175.900 0.099 0.000 2.076 47 Y CA 0.276 58.418 58.100 0.070 0.000 1.211 47 Y CB -1.781 36.718 38.460 0.065 0.000 1.890 47 Y HN 0.413 nan 8.280 nan 0.000 0.286 48 T N 0.320 114.987 114.554 0.188 0.000 2.849 48 T HA -0.235 4.115 4.350 0.000 0.000 0.270 48 T C 1.935 176.802 174.700 0.279 0.000 1.066 48 T CA 1.479 63.701 62.100 0.204 0.000 1.130 48 T CB -0.080 68.858 68.868 0.116 0.000 0.864 48 T HN 0.779 nan 8.240 nan 0.000 0.481 49 A N 0.482 123.466 122.820 0.275 0.000 1.972 49 A HA -0.123 4.197 4.320 0.000 0.000 0.219 49 A C 2.591 180.414 177.584 0.399 0.000 1.169 49 A CA 1.301 53.545 52.037 0.346 0.000 0.635 49 A CB -1.196 18.000 19.000 0.327 0.000 0.810 49 A HN 0.640 nan 8.150 nan 0.000 0.446 50 c N -1.453 117.329 118.600 0.303 0.000 2.448 50 c HA 0.043 4.613 4.570 0.000 0.000 0.280 50 c C 2.616 176.827 174.090 0.202 0.000 1.398 50 c CA 0.754 57.230 56.329 0.245 0.000 1.774 50 c CB -1.039 41.595 42.510 0.206 0.000 1.888 50 c HN 0.465 nan 8.230 nan 0.000 0.519 51 V N -0.995 119.044 119.914 0.209 0.000 2.591 51 V HA -0.138 3.983 4.120 0.000 0.000 0.249 51 V C 1.638 177.712 176.094 -0.035 0.000 1.053 51 V CA 1.699 64.057 62.300 0.097 0.000 1.068 51 V CB -0.613 31.288 31.823 0.131 0.000 0.689 51 V HN 0.534 nan 8.190 nan 0.000 0.462 52 Y N -1.229 119.046 120.300 -0.042 0.000 2.466 52 Y HA 0.263 4.813 4.550 0.000 0.000 0.272 52 Y C 0.955 176.593 175.900 -0.437 0.000 1.169 52 Y CA -0.349 57.618 58.100 -0.222 0.000 1.285 52 Y CB -0.148 38.139 38.460 -0.288 0.000 1.078 52 Y HN 0.397 nan 8.280 nan 0.000 0.523 53 H N -1.660 117.471 119.070 0.100 0.000 2.771 53 H HA 0.395 4.951 4.556 0.000 0.000 0.367 53 H C -0.486 174.877 175.328 0.059 0.000 1.172 53 H CA -1.511 54.573 56.048 0.060 0.000 1.186 53 H CB 1.040 30.849 29.762 0.077 0.000 1.790 53 H HN -0.336 nan 8.280 nan 0.000 0.556 54 K N 1.491 122.008 120.400 0.195 0.000 2.368 54 K HA 0.213 4.534 4.320 0.000 0.000 0.282 54 K C -1.359 175.453 176.600 0.353 0.000 1.035 54 K CA 0.089 56.439 56.287 0.105 0.000 0.973 54 K CB -0.042 32.378 32.500 -0.133 0.000 0.957 54 K HN 0.426 nan 8.250 nan 0.000 0.474 55 L N 5.243 126.640 121.223 0.290 0.000 2.329 55 L HA 0.460 4.800 4.340 0.000 0.000 0.279 55 L C -0.185 176.976 176.870 0.486 0.000 1.014 55 L CA -1.220 53.846 54.840 0.377 0.000 0.814 55 L CB 1.132 43.315 42.059 0.207 0.000 1.257 55 L HN 0.577 nan 8.230 nan 0.000 0.424 56 F N 2.716 122.914 119.950 0.413 0.000 2.438 56 F HA 0.187 4.714 4.527 0.000 0.000 0.356 56 F C 0.196 176.121 175.800 0.208 0.000 1.099 56 F CA -0.051 58.188 58.000 0.399 0.000 1.185 56 F CB 0.661 39.785 39.000 0.206 0.000 1.115 56 F HN 0.414 nan 8.300 nan 0.000 0.526 57 D N 5.496 125.549 120.400 -0.578 0.000 2.472 57 D HA 0.303 4.943 4.640 0.000 0.000 0.234 57 D C 0.753 176.527 176.300 -0.878 0.000 1.088 57 D CA 0.026 53.717 54.000 -0.516 0.000 0.882 57 D CB 1.606 42.256 40.800 -0.249 0.000 1.037 57 D HN 0.734 nan 8.370 nan 0.000 0.520 58 A N 2.504 124.834 122.820 -0.815 0.000 1.986 58 A HA -0.166 4.154 4.320 0.000 0.000 0.220 58 A C 2.016 179.306 177.584 -0.490 0.000 1.171 58 A CA 1.419 53.005 52.037 -0.751 0.000 0.640 58 A CB -0.152 18.299 19.000 -0.914 0.000 0.811 58 A HN 0.503 nan 8.150 nan 0.000 0.451 59 S N -0.090 115.413 115.700 -0.328 0.000 2.547 59 S HA -0.053 4.417 4.470 0.000 0.000 0.235 59 S C 0.572 175.094 174.600 -0.130 0.000 0.980 59 S CA 1.033 59.126 58.200 -0.178 0.000 0.941 59 S CB -0.160 62.966 63.200 -0.123 0.000 0.763 59 S HN 0.596 nan 8.310 nan 0.000 0.532 60 D N 0.412 120.708 120.400 -0.172 0.000 2.433 60 D HA 0.173 4.813 4.640 0.000 0.000 0.211 60 D C 0.032 176.301 176.300 -0.053 0.000 1.114 60 D CA 0.182 54.120 54.000 -0.103 0.000 0.837 60 D CB 0.590 41.319 40.800 -0.119 0.000 0.984 60 D HN 0.172 nan 8.370 nan 0.000 0.505 61 S N 0.140 115.817 115.700 -0.038 0.000 2.456 61 S HA 0.261 4.731 4.470 0.000 0.000 0.316 61 S C 1.172 175.867 174.600 0.158 0.000 1.089 61 S CA -0.537 57.723 58.200 0.100 0.000 1.101 61 S CB 1.092 64.431 63.200 0.232 0.000 0.995 61 S HN 0.040 nan 8.310 nan 0.000 0.468 62 S N 2.949 118.734 115.700 0.142 0.000 2.527 62 S HA -0.019 4.451 4.470 0.000 0.000 0.222 62 S C 1.333 176.033 174.600 0.166 0.000 0.985 62 S CA 0.565 58.847 58.200 0.137 0.000 0.921 62 S CB -0.209 63.046 63.200 0.091 0.000 0.772 62 S HN 0.756 nan 8.310 nan 0.000 0.529 63 S N -0.169 115.652 115.700 0.201 0.000 2.556 63 S HA 0.230 4.700 4.470 0.000 0.000 0.216 63 S C 0.186 174.937 174.600 0.252 0.000 0.970 63 S CA -0.767 57.547 58.200 0.189 0.000 0.912 63 S CB -0.801 62.496 63.200 0.162 0.000 0.790 63 S HN 0.593 nan 8.310 nan 0.000 0.504 64 Y N 3.377 123.796 120.300 0.198 0.000 2.497 64 Y HA 0.410 4.960 4.550 0.000 0.000 0.334 64 Y C -0.232 175.773 175.900 0.174 0.000 1.199 64 Y CA -0.042 58.205 58.100 0.244 0.000 1.425 64 Y CB 0.479 39.123 38.460 0.307 0.000 1.291 64 Y HN -0.111 nan 8.280 nan 0.000 0.562 65 K N 6.093 126.131 120.400 -0.604 0.000 2.507 65 K HA 0.122 4.443 4.320 0.000 0.000 0.252 65 K C -0.978 175.121 176.600 -0.835 0.000 0.943 65 K CA -0.683 55.265 56.287 -0.564 0.000 0.808 65 K CB 1.034 33.407 32.500 -0.212 0.000 1.142 65 K HN 0.888 nan 8.250 nan 0.000 0.426 66 H N 3.169 121.770 119.070 -0.781 0.000 2.732 66 H HA 0.109 4.665 4.556 0.000 0.000 0.351 66 H C -0.278 174.952 175.328 -0.162 0.000 1.090 66 H CA 1.107 56.932 56.048 -0.372 0.000 1.431 66 H CB 1.013 30.726 29.762 -0.083 0.000 1.447 66 H HN 0.749 nan 8.280 nan 0.000 0.582 67 N N 2.116 120.359 118.700 -0.762 0.000 2.995 67 N HA -0.004 4.736 4.740 0.000 0.000 0.254 67 N C 1.082 176.195 175.510 -0.661 0.000 0.967 67 N CA 0.829 53.549 53.050 -0.550 0.000 1.054 67 N CB 0.288 38.617 38.487 -0.263 0.000 1.615 67 N HN 0.830 nan 8.380 nan 0.000 0.766 68 G N 0.914 109.492 108.800 -0.371 0.000 2.179 68 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 68 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 68 G C -0.047 174.851 174.900 -0.004 0.000 0.977 68 G CA 0.860 45.873 45.100 -0.145 0.000 0.641 68 G HN 0.491 nan 8.290 nan 0.000 0.533 69 T N 2.582 117.122 114.554 -0.023 0.000 2.902 69 T HA 0.372 4.722 4.350 0.000 0.000 0.301 69 T C 0.605 175.332 174.700 0.044 0.000 1.012 69 T CA 0.056 62.153 62.100 -0.004 0.000 1.151 69 T CB 0.982 69.830 68.868 -0.033 0.000 0.946 69 T HN 0.351 nan 8.240 nan 0.000 0.542 70 E N 1.518 121.740 120.200 0.037 0.000 2.418 70 E HA 0.269 4.619 4.350 0.000 0.000 0.261 70 E C -0.441 176.155 176.600 -0.006 0.000 1.070 70 E CA -0.248 56.177 56.400 0.042 0.000 0.931 70 E CB 0.829 30.541 29.700 0.020 0.000 0.954 70 E HN 0.323 nan 8.360 nan 0.000 0.439 71 L N 1.191 122.393 121.223 -0.035 0.000 2.526 71 L HA 0.283 4.623 4.340 0.000 0.000 0.263 71 L C -1.217 175.581 176.870 -0.121 0.000 0.943 71 L CA -0.068 54.724 54.840 -0.080 0.000 0.859 71 L CB 2.467 44.465 42.059 -0.101 0.000 1.313 71 L HN 0.351 nan 8.230 nan 0.000 0.406 72 T N 5.788 120.267 114.554 -0.125 0.000 2.812 72 T HA 0.622 4.972 4.350 0.000 0.000 0.282 72 T C -0.750 173.832 174.700 -0.197 0.000 0.990 72 T CA -0.289 61.716 62.100 -0.158 0.000 0.960 72 T CB 0.992 69.793 68.868 -0.111 0.000 0.948 72 T HN 0.420 nan 8.240 nan 0.000 0.438 73 L N 3.954 125.007 121.223 -0.283 0.000 2.294 73 L HA 0.551 4.891 4.340 0.000 0.000 0.283 73 L C 0.372 176.965 176.870 -0.462 0.000 1.015 73 L CA -0.739 53.856 54.840 -0.409 0.000 0.831 73 L CB 1.104 42.871 42.059 -0.486 0.000 1.217 73 L HN 0.359 nan 8.230 nan 0.000 0.420 74 R N 3.174 123.437 120.500 -0.394 0.000 2.233 74 R HA 0.434 4.774 4.340 0.000 0.000 0.334 74 R C -1.156 174.991 176.300 -0.255 0.000 1.037 74 R CA -0.470 55.486 56.100 -0.240 0.000 0.920 74 R CB 0.752 30.985 30.300 -0.112 0.000 1.137 74 R HN 0.362 nan 8.270 nan 0.000 0.492 75 Y N -0.120 120.228 120.300 0.080 0.000 2.432 75 Y HA 0.053 4.603 4.550 0.000 0.000 0.322 75 Y C 1.868 177.817 175.900 0.081 0.000 1.246 75 Y CA -0.512 57.648 58.100 0.099 0.000 1.268 75 Y CB 1.318 39.870 38.460 0.153 0.000 1.276 75 Y HN 0.568 nan 8.280 nan 0.000 0.499 76 S N -1.388 114.462 115.700 0.250 0.000 2.465 76 S HA -0.176 4.294 4.470 0.000 0.000 0.241 76 S C 1.035 175.719 174.600 0.140 0.000 1.000 76 S CA 1.617 59.911 58.200 0.158 0.000 0.964 76 S CB -0.879 62.402 63.200 0.135 0.000 0.763 76 S HN 0.851 nan 8.310 nan 0.000 0.512 77 T N -3.208 111.440 114.554 0.157 0.000 3.145 77 T HA 0.639 4.989 4.350 0.000 0.000 0.281 77 T C 0.418 175.156 174.700 0.063 0.000 1.003 77 T CA -0.003 62.150 62.100 0.087 0.000 0.901 77 T CB 0.639 69.532 68.868 0.041 0.000 1.112 77 T HN 0.805 nan 8.240 nan 0.000 0.535 78 G N 0.027 108.924 108.800 0.163 0.000 2.338 78 G HA2 0.488 4.448 3.960 0.000 0.000 0.295 78 G HA3 0.488 4.448 3.960 0.000 0.000 0.295 78 G C -1.583 173.511 174.900 0.324 0.000 1.461 78 G CA -0.647 44.568 45.100 0.190 0.000 0.817 78 G HN 0.193 nan 8.290 nan 0.000 0.556 79 T N -0.290 114.432 114.554 0.280 0.000 2.900 79 T HA 0.765 5.116 4.350 0.000 0.000 0.295 79 T C -0.207 174.518 174.700 0.041 0.000 1.044 79 T CA -0.327 61.855 62.100 0.136 0.000 0.995 79 T CB 1.713 70.601 68.868 0.033 0.000 1.072 79 T HN 1.650 nan 8.240 nan 0.000 0.473 80 V N -0.676 119.121 119.914 -0.195 0.000 2.962 80 V HA 0.992 5.112 4.120 0.000 0.000 0.313 80 V C -0.452 175.385 176.094 -0.428 0.000 1.099 80 V CA -0.745 61.263 62.300 -0.487 0.000 0.971 80 V CB 1.962 33.128 31.823 -1.095 0.000 1.028 80 V HN 0.850 nan 8.190 nan 0.000 0.430 81 S N 0.959 116.413 115.700 -0.409 0.000 2.546 81 S HA 1.006 5.476 4.470 0.000 0.000 0.274 81 S C -0.083 174.352 174.600 -0.276 0.000 1.121 81 S CA 0.430 58.457 58.200 -0.287 0.000 0.887 81 S CB 1.657 64.750 63.200 -0.180 0.000 1.094 81 S HN 2.086 nan 8.310 nan 0.000 0.474 82 G N 1.837 110.521 108.800 -0.193 0.000 2.485 82 G HA2 0.527 4.487 3.960 0.000 0.000 0.182 82 G HA3 0.527 4.487 3.960 0.000 0.000 0.182 82 G C -1.793 173.085 174.900 -0.036 0.000 1.172 82 G CA -0.052 44.961 45.100 -0.145 0.000 0.996 82 G HN 1.210 nan 8.290 nan 0.000 0.496 83 F N -0.941 118.957 119.950 -0.087 0.000 2.643 83 F HA 0.847 5.374 4.527 0.000 0.000 0.314 83 F C -0.726 174.997 175.800 -0.129 0.000 1.096 83 F CA -1.560 56.386 58.000 -0.091 0.000 0.953 83 F CB 1.133 40.096 39.000 -0.061 0.000 1.345 83 F HN 0.448 nan 8.300 nan 0.000 0.468 84 L N 2.086 123.292 121.223 -0.028 0.000 2.397 84 L HA 0.585 4.925 4.340 0.000 0.000 0.271 84 L C -0.028 176.739 176.870 -0.171 0.000 1.148 84 L CA -0.034 54.700 54.840 -0.178 0.000 0.825 84 L CB 1.396 43.375 42.059 -0.133 0.000 1.117 84 L HN 0.835 nan 8.230 nan 0.000 0.456 85 S N 1.218 116.639 115.700 -0.465 0.000 2.638 85 S HA 0.468 4.938 4.470 0.000 0.000 0.274 85 S C -1.360 172.846 174.600 -0.656 0.000 1.157 85 S CA -0.673 57.258 58.200 -0.449 0.000 0.826 85 S CB 2.474 65.472 63.200 -0.337 0.000 1.139 85 S HN 0.585 nan 8.310 nan 0.000 0.474 86 Q N 0.987 120.572 119.800 -0.358 0.000 2.372 86 Q HA 0.630 4.970 4.340 0.000 0.000 0.273 86 Q C -2.154 173.934 176.000 0.147 0.000 1.078 86 Q CA -0.479 55.257 55.803 -0.112 0.000 0.806 86 Q CB 1.811 30.488 28.738 -0.103 0.000 1.332 86 Q HN 0.671 nan 8.270 nan 0.000 0.435 87 D N 1.655 122.253 120.400 0.331 0.000 2.725 87 D HA 0.270 4.910 4.640 0.000 0.000 0.292 87 D C -1.094 175.315 176.300 0.182 0.000 1.288 87 D CA -0.507 53.680 54.000 0.311 0.000 0.784 87 D CB 1.367 42.442 40.800 0.459 0.000 1.308 87 D HN 0.689 nan 8.370 nan 0.000 0.429 88 I N -0.152 120.500 120.570 0.136 0.000 2.416 88 I HA 0.498 4.668 4.170 0.000 0.000 0.288 88 I C -0.364 175.771 176.117 0.030 0.000 1.051 88 I CA -0.291 61.055 61.300 0.076 0.000 1.375 88 I CB 0.561 38.607 38.000 0.077 0.000 1.407 88 I HN 0.178 nan 8.210 nan 0.000 0.516 89 I N 5.753 126.319 120.570 -0.006 0.000 2.433 89 I HA 0.338 4.508 4.170 0.000 0.000 0.292 89 I C 0.170 176.286 176.117 -0.001 0.000 1.001 89 I CA -0.552 60.721 61.300 -0.045 0.000 1.119 89 I CB 2.356 40.291 38.000 -0.109 0.000 1.289 89 I HN 0.697 nan 8.210 nan 0.000 0.438 90 T N 3.053 117.616 114.554 0.014 0.000 2.771 90 T HA 0.679 5.029 4.350 0.000 0.000 0.281 90 T C -0.555 174.173 174.700 0.045 0.000 0.982 90 T CA -0.678 61.440 62.100 0.031 0.000 0.978 90 T CB 1.363 70.254 68.868 0.037 0.000 0.930 90 T HN 0.248 nan 8.240 nan 0.000 0.447 91 V N 2.122 122.067 119.914 0.051 0.000 2.380 91 V HA 0.694 4.815 4.120 0.000 0.000 0.286 91 V C 1.093 177.211 176.094 0.040 0.000 1.015 91 V CA -0.538 61.808 62.300 0.076 0.000 0.834 91 V CB 0.579 32.461 31.823 0.097 0.000 1.009 91 V HN 1.416 nan 8.190 nan 0.000 0.428 92 G N 3.282 112.102 108.800 0.034 0.000 2.386 92 G HA2 0.110 4.071 3.960 0.000 0.000 0.295 92 G HA3 0.110 4.071 3.960 0.000 0.000 0.295 92 G C 1.276 176.185 174.900 0.016 0.000 0.979 92 G CA 0.936 46.043 45.100 0.012 0.000 1.193 92 G HN 2.358 nan 8.290 nan 0.000 0.508 93 G N -1.162 107.652 108.800 0.023 0.000 2.284 93 G HA2 -0.301 3.659 3.960 0.000 0.000 0.247 93 G HA3 -0.301 3.659 3.960 0.000 0.000 0.247 93 G C 0.582 175.494 174.900 0.019 0.000 1.012 93 G CA 0.456 45.568 45.100 0.020 0.000 0.618 93 G HN 1.302 nan 8.290 nan 0.000 0.521 94 I N 2.045 122.626 120.570 0.019 0.000 2.428 94 I HA 0.415 4.585 4.170 0.000 0.000 0.289 94 I C 0.114 176.241 176.117 0.018 0.000 1.019 94 I CA -0.138 61.170 61.300 0.014 0.000 1.351 94 I CB 1.577 39.583 38.000 0.011 0.000 1.412 94 I HN 0.012 nan 8.210 nan 0.000 0.513 95 T N 6.027 120.590 114.554 0.015 0.000 2.779 95 T HA 0.480 4.831 4.350 0.000 0.000 0.280 95 T C -0.696 174.012 174.700 0.013 0.000 0.987 95 T CA -0.444 61.667 62.100 0.019 0.000 0.966 95 T CB 1.759 70.641 68.868 0.023 0.000 0.933 95 T HN 0.331 nan 8.240 nan 0.000 0.442 96 V N 3.574 123.496 119.914 0.014 0.000 2.760 96 V HA 0.593 4.713 4.120 0.000 0.000 0.309 96 V C 0.062 176.170 176.094 0.023 0.000 1.077 96 V CA -0.374 61.933 62.300 0.012 0.000 0.910 96 V CB 2.452 34.276 31.823 0.002 0.000 1.008 96 V HN 0.945 nan 8.190 nan 0.000 0.424 100 M N 4.691 124.353 119.600 0.102 0.000 2.144 100 M HA 0.578 5.058 4.480 0.000 0.000 0.356 100 M C -0.764 175.586 176.300 0.083 0.000 1.217 100 M CA -0.426 54.884 55.300 0.016 0.000 1.087 100 M CB 0.198 32.773 32.600 -0.041 0.000 1.609 100 M HN 0.636 nan 8.290 nan 0.000 0.467 101 F N 0.047 119.932 119.950 -0.108 0.000 2.650 101 F HA 0.936 5.463 4.527 0.000 0.000 0.320 101 F C -0.067 175.650 175.800 -0.137 0.000 1.091 101 F CA -1.292 56.634 58.000 -0.124 0.000 0.962 101 F CB 0.949 39.830 39.000 -0.199 0.000 1.363 101 F HN 0.492 nan 8.300 nan 0.000 0.482 102 G N 0.296 109.111 108.800 0.026 0.000 2.348 102 G HA2 0.475 4.435 3.960 0.000 0.000 0.312 102 G HA3 0.475 4.435 3.960 0.000 0.000 0.312 102 G C -1.404 173.418 174.900 -0.129 0.000 1.126 102 G CA -0.635 44.377 45.100 -0.147 0.000 0.865 102 G HN 0.693 nan 8.290 nan 0.000 0.474 103 E N 1.518 121.426 120.200 -0.487 0.000 2.046 103 E HA 0.228 4.579 4.350 0.000 0.000 0.279 103 E C -0.411 175.908 176.600 -0.468 0.000 0.989 103 E CA -0.394 55.735 56.400 -0.451 0.000 0.798 103 E CB 1.920 31.142 29.700 -0.796 0.000 1.086 103 E HN 0.169 nan 8.360 nan 0.000 0.399 104 V N 3.613 123.394 119.914 -0.223 0.000 2.470 104 V HA 0.001 4.121 4.120 0.000 0.000 0.276 104 V C 1.329 177.293 176.094 -0.216 0.000 1.040 104 V CA 0.509 62.626 62.300 -0.304 0.000 1.008 104 V CB 1.032 32.564 31.823 -0.484 0.000 0.990 104 V HN 0.813 nan 8.190 nan 0.000 0.477 105 T N 0.827 115.254 114.554 -0.212 0.000 3.010 105 T HA 0.314 4.664 4.350 0.000 0.000 0.257 105 T C 0.294 174.793 174.700 -0.336 0.000 1.020 105 T CA -0.157 61.870 62.100 -0.122 0.000 0.938 105 T CB 0.150 69.050 68.868 0.054 0.000 1.049 105 T HN 0.634 nan 8.240 nan 0.000 0.522 106 E N 1.081 120.955 120.200 -0.544 0.000 2.283 106 E HA 0.510 4.861 4.350 0.000 0.000 0.258 106 E C -1.554 174.558 176.600 -0.813 0.000 0.893 106 E CA -0.254 55.533 56.400 -1.022 0.000 0.798 106 E CB 2.134 31.534 29.700 -0.500 0.000 1.242 106 E HN 0.250 nan 8.360 nan 0.000 0.414 107 M N 4.185 123.241 119.600 -0.906 0.000 2.098 107 M HA 0.362 4.843 4.480 0.000 0.000 0.265 107 M C -2.865 173.472 176.300 0.062 0.000 0.940 107 M CA -1.939 53.132 55.300 -0.382 0.000 1.007 107 M CB 1.565 33.951 32.600 -0.357 0.000 1.823 107 M HN 0.127 nan 8.290 nan 0.000 0.453 108 P HA 0.083 nan 4.420 nan 0.000 0.265 108 P C 0.064 177.544 177.300 0.299 0.000 1.193 108 P CA 0.232 63.521 63.100 0.315 0.000 0.765 108 P CB 0.816 32.666 31.700 0.250 0.000 0.823 109 A N 4.476 127.414 122.820 0.197 0.000 1.908 109 A HA -0.113 4.207 4.320 0.000 0.000 0.218 109 A C 0.899 178.493 177.584 0.017 0.000 1.181 109 A CA 1.329 53.429 52.037 0.106 0.000 0.627 109 A CB -0.849 18.183 19.000 0.053 0.000 0.818 109 A HN 0.522 nan 8.150 nan 0.000 0.445 110 L N 0.370 121.586 121.223 -0.010 0.000 2.265 110 L HA 0.293 4.633 4.340 0.000 0.000 0.289 110 L C -1.633 175.131 176.870 -0.177 0.000 1.033 110 L CA -1.501 53.272 54.840 -0.113 0.000 0.814 110 L CB 1.884 43.888 42.059 -0.091 0.000 1.203 110 L HN 0.178 nan 8.230 nan 0.000 0.423 111 P HA 0.068 nan 4.420 nan 0.000 0.267 111 P C 1.103 178.085 177.300 -0.530 0.000 1.289 111 P CA 0.137 62.948 63.100 -0.482 0.000 0.866 111 P CB 0.309 31.694 31.700 -0.525 0.000 1.309 112 F N -0.455 119.467 119.950 -0.047 0.000 2.408 112 F HA -0.019 4.508 4.527 0.000 0.000 0.300 112 F C 2.339 178.122 175.800 -0.028 0.000 1.090 112 F CA 0.865 58.806 58.000 -0.099 0.000 1.427 112 F CB -0.940 38.013 39.000 -0.079 0.000 1.070 112 F HN -0.138 nan 8.300 nan 0.000 0.549 113 M N -0.552 119.082 119.600 0.057 0.000 2.476 113 M HA 0.001 4.481 4.480 0.000 0.000 0.262 113 M C 1.697 177.943 176.300 -0.091 0.000 1.079 113 M CA 1.175 56.467 55.300 -0.013 0.000 1.104 113 M CB -0.784 31.752 32.600 -0.106 0.000 1.409 113 M HN 0.214 nan 8.290 nan 0.000 0.467 114 L N -0.685 120.470 121.223 -0.114 0.000 2.592 114 L HA 0.218 4.559 4.340 0.000 0.000 0.227 114 L C 0.870 177.647 176.870 -0.155 0.000 1.127 114 L CA -0.513 54.255 54.840 -0.119 0.000 0.884 114 L CB -0.360 41.634 42.059 -0.108 0.000 1.065 114 L HN 0.013 nan 8.230 nan 0.000 0.457 115 A N 0.034 122.714 122.820 -0.233 0.000 2.328 115 A HA 0.216 4.536 4.320 0.000 0.000 0.284 115 A C 0.999 178.365 177.584 -0.363 0.000 1.160 115 A CA -0.328 51.395 52.037 -0.523 0.000 0.818 115 A CB 0.591 18.911 19.000 -1.133 0.000 1.087 115 A HN 0.075 nan 8.150 nan 0.000 0.504 116 E N 1.429 121.377 120.200 -0.420 0.000 2.230 116 E HA 0.040 4.390 4.350 0.000 0.000 0.192 116 E C 0.128 176.441 176.600 -0.478 0.000 0.987 116 E CA 0.446 56.581 56.400 -0.442 0.000 0.841 116 E CB -0.058 29.324 29.700 -0.531 0.000 0.783 116 E HN 0.735 nan 8.360 nan 0.000 0.481 117 F N -0.286 119.396 119.950 -0.448 0.000 2.370 117 F HA 0.338 4.866 4.527 0.000 0.000 0.324 117 F C 1.072 176.719 175.800 -0.256 0.000 1.116 117 F CA -0.777 56.927 58.000 -0.493 0.000 1.123 117 F CB 0.621 39.389 39.000 -0.388 0.000 1.238 117 F HN -0.335 nan 8.300 nan 0.000 0.536 118 D N 0.618 120.986 120.400 -0.053 0.000 2.269 118 D HA 0.202 4.843 4.640 0.000 0.000 0.220 118 D C 0.920 177.044 176.300 -0.293 0.000 0.962 118 D CA 1.074 55.006 54.000 -0.113 0.000 0.884 118 D CB 0.254 41.156 40.800 0.170 0.000 1.023 118 D HN 0.742 nan 8.370 nan 0.000 0.484 119 G N -0.218 108.361 108.800 -0.368 0.000 3.135 119 G HA2 0.546 4.506 3.960 0.000 0.000 0.278 119 G HA3 0.546 4.506 3.960 0.000 0.000 0.278 119 G C -1.382 172.937 174.900 -0.967 0.000 1.302 119 G CA -0.278 44.191 45.100 -1.053 0.000 0.880 119 G HN -0.019 nan 8.290 nan 0.000 0.574 120 V N -0.617 118.523 119.914 -1.290 0.000 2.841 120 V HA 0.582 4.702 4.120 0.000 0.000 0.310 120 V C -0.810 174.907 176.094 -0.628 0.000 1.090 120 V CA -0.634 61.146 62.300 -0.866 0.000 0.930 120 V CB 2.061 33.463 31.823 -0.702 0.000 1.014 120 V HN 0.516 nan 8.190 nan 0.000 0.425 121 V N 2.871 122.469 119.914 -0.527 0.000 2.305 121 V HA 0.525 4.645 4.120 0.000 0.000 0.275 121 V C 0.789 176.769 176.094 -0.191 0.000 1.020 121 V CA -0.411 61.672 62.300 -0.361 0.000 0.811 121 V CB 1.439 32.978 31.823 -0.473 0.000 1.031 121 V HN 1.030 nan 8.190 nan 0.000 0.439 122 G N 5.046 113.799 108.800 -0.077 0.000 2.313 122 G HA2 0.294 4.254 3.960 0.000 0.000 0.250 122 G HA3 0.294 4.254 3.960 0.000 0.000 0.250 122 G C 0.584 175.475 174.900 -0.015 0.000 1.281 122 G CA -0.295 44.806 45.100 0.000 0.000 0.917 122 G HN 0.515 nan 8.290 nan 0.000 0.501 123 M N 2.759 122.331 119.600 -0.047 0.000 2.383 123 M HA 0.185 4.666 4.480 0.000 0.000 0.247 123 M C 1.361 177.732 176.300 0.118 0.000 1.117 123 M CA -0.681 54.532 55.300 -0.145 0.000 0.995 123 M CB 0.128 32.464 32.600 -0.440 0.000 1.480 123 M HN 0.519 nan 8.290 nan 0.000 0.485 124 G N -0.210 108.688 108.800 0.164 0.000 2.563 124 G HA2 0.470 4.430 3.960 0.000 0.000 0.283 124 G HA3 0.470 4.430 3.960 0.000 0.000 0.283 124 G C -0.675 174.226 174.900 0.003 0.000 1.309 124 G CA -0.553 44.669 45.100 0.203 0.000 1.022 124 G HN 0.160 nan 8.290 nan 0.000 0.501 125 F N -0.978 118.961 119.950 -0.019 0.000 2.380 125 F HA 0.273 4.800 4.527 0.000 0.000 0.325 125 F C 1.721 177.522 175.800 0.002 0.000 1.136 125 F CA -0.358 57.617 58.000 -0.041 0.000 1.171 125 F CB 1.364 40.256 39.000 -0.179 0.000 1.230 125 F HN 0.297 nan 8.300 nan 0.000 0.554 126 I N 0.922 121.617 120.570 0.208 0.000 2.530 126 I HA -0.270 3.901 4.170 0.000 0.000 0.257 126 I C 1.662 177.834 176.117 0.092 0.000 1.179 126 I CA 1.387 62.761 61.300 0.123 0.000 1.440 126 I CB -0.078 37.983 38.000 0.101 0.000 1.087 126 I HN 0.679 nan 8.210 nan 0.000 0.440 127 E N 0.357 120.614 120.200 0.096 0.000 2.204 127 E HA -0.220 4.130 4.350 0.000 0.000 0.195 127 E C 1.751 178.373 176.600 0.037 0.000 0.990 127 E CA 0.943 57.364 56.400 0.034 0.000 0.821 127 E CB -0.031 29.656 29.700 -0.022 0.000 0.750 127 E HN 0.498 nan 8.360 nan 0.000 0.477 128 Q N -0.579 119.264 119.800 0.071 0.000 2.319 128 Q HA 0.288 4.628 4.340 0.000 0.000 0.202 128 Q C -0.142 175.890 176.000 0.055 0.000 0.896 128 Q CA 0.131 55.971 55.803 0.062 0.000 0.942 128 Q CB 0.730 29.523 28.738 0.092 0.000 1.083 128 Q HN 0.138 nan 8.270 nan 0.000 0.510 129 A N 1.721 124.575 122.820 0.057 0.000 2.454 129 A HA 0.278 4.598 4.320 0.000 0.000 0.260 129 A C 0.223 177.817 177.584 0.016 0.000 1.106 129 A CA -0.355 51.709 52.037 0.045 0.000 0.780 129 A CB 0.105 19.136 19.000 0.052 0.000 1.044 129 A HN 0.101 nan 8.150 nan 0.000 0.498 130 I N 2.118 122.688 120.570 -0.001 0.000 2.588 130 I HA 0.264 4.434 4.170 0.000 0.000 0.283 130 I C 1.519 177.624 176.117 -0.021 0.000 1.119 130 I CA 1.577 62.861 61.300 -0.027 0.000 1.419 130 I CB -0.147 37.816 38.000 -0.062 0.000 1.394 130 I HN 1.110 nan 8.210 nan 0.000 0.562 131 G N 5.938 114.724 108.800 -0.024 0.000 2.148 131 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 131 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 131 G C 0.917 175.809 174.900 -0.013 0.000 0.981 131 G CA 0.405 45.492 45.100 -0.023 0.000 0.670 131 G HN 0.736 nan 8.290 nan 0.000 0.528 132 R N -2.582 117.916 120.500 -0.004 0.000 3.863 132 R HA -0.192 4.148 4.340 0.000 0.000 0.313 132 R C 0.700 177.005 176.300 0.008 0.000 1.202 132 R CA 0.849 56.952 56.100 0.005 0.000 0.852 132 R CB -2.197 28.104 30.300 0.000 0.000 1.292 132 R HN 0.667 nan 8.270 nan 0.000 0.519 133 V N 1.715 121.634 119.914 0.007 0.000 2.529 133 V HA -0.010 4.111 4.120 0.000 0.000 0.292 133 V C 1.235 177.345 176.094 0.028 0.000 1.028 133 V CA 0.523 62.829 62.300 0.010 0.000 1.074 133 V CB 1.405 33.230 31.823 0.005 0.000 0.958 133 V HN 0.138 nan 8.190 nan 0.000 0.481 134 T N 8.872 123.442 114.554 0.027 0.000 2.831 134 T HA 0.111 4.461 4.350 0.000 0.000 0.291 134 T C -2.111 172.620 174.700 0.051 0.000 0.981 134 T CA -0.324 61.800 62.100 0.040 0.000 1.174 134 T CB 0.359 69.245 68.868 0.030 0.000 0.929 134 T HN 0.519 nan 8.240 nan 0.000 0.532 135 P HA 0.160 nan 4.420 nan 0.000 0.269 135 P C 1.214 178.563 177.300 0.081 0.000 1.215 135 P CA -0.378 62.769 63.100 0.079 0.000 0.780 135 P CB 0.568 32.327 31.700 0.098 0.000 0.898 136 I N 1.450 122.067 120.570 0.078 0.000 2.208 136 I HA -0.268 3.902 4.170 0.000 0.000 0.245 136 I C 1.803 177.983 176.117 0.104 0.000 1.097 136 I CA 1.475 62.819 61.300 0.073 0.000 1.363 136 I CB -0.161 37.872 38.000 0.056 0.000 1.051 136 I HN 0.299 nan 8.210 nan 0.000 0.413 137 F N 1.674 121.615 119.950 -0.016 0.000 2.216 137 F HA -0.271 4.256 4.527 0.000 0.000 0.300 137 F C 1.884 177.710 175.800 0.043 0.000 1.085 137 F CA 1.856 59.858 58.000 0.004 0.000 1.326 137 F CB -0.126 38.874 39.000 -0.000 0.000 1.027 137 F HN 0.162 nan 8.300 nan 0.000 0.497 138 D N -0.114 120.349 120.400 0.104 0.000 2.144 138 D HA -0.183 4.457 4.640 0.000 0.000 0.199 138 D C 1.846 178.119 176.300 -0.044 0.000 0.984 138 D CA 1.098 55.117 54.000 0.033 0.000 0.834 138 D CB -0.434 40.412 40.800 0.077 0.000 0.955 138 D HN 0.226 nan 8.370 nan 0.000 0.465 139 N N 0.120 118.803 118.700 -0.028 0.000 2.244 139 N HA -0.023 4.717 4.740 0.000 0.000 0.183 139 N C 1.874 177.335 175.510 -0.083 0.000 1.016 139 N CA 0.416 53.444 53.050 -0.037 0.000 0.866 139 N CB 0.018 38.502 38.487 -0.006 0.000 0.980 139 N HN 0.283 nan 8.380 nan 0.000 0.430 140 I N 0.619 121.100 120.570 -0.148 0.000 2.286 140 I HA -0.154 4.017 4.170 0.000 0.000 0.245 140 I C 1.814 177.780 176.117 -0.252 0.000 1.104 140 I CA 0.550 61.734 61.300 -0.195 0.000 1.397 140 I CB -0.054 37.799 38.000 -0.245 0.000 1.072 140 I HN 0.011 nan 8.210 nan 0.000 0.417 141 I N 0.602 120.947 120.570 -0.376 0.000 2.361 141 I HA -0.233 3.937 4.170 0.000 0.000 0.251 141 I C 2.552 178.591 176.117 -0.130 0.000 1.133 141 I CA 1.430 62.559 61.300 -0.285 0.000 1.413 141 I CB -1.028 36.800 38.000 -0.286 0.000 1.073 141 I HN 0.154 nan 8.210 nan 0.000 0.424 142 S N 0.341 115.983 115.700 -0.098 0.000 2.442 142 S HA -0.184 4.286 4.470 0.000 0.000 0.236 142 S C 1.733 176.307 174.600 -0.044 0.000 1.007 142 S CA 0.887 59.057 58.200 -0.050 0.000 0.965 142 S CB -0.194 62.986 63.200 -0.033 0.000 0.773 142 S HN 0.567 nan 8.310 nan 0.000 0.504 143 Q N 0.116 119.882 119.800 -0.057 0.000 2.435 143 Q HA 0.134 4.474 4.340 0.000 0.000 0.207 143 Q C 1.333 177.312 176.000 -0.034 0.000 0.956 143 Q CA 0.369 56.148 55.803 -0.040 0.000 0.917 143 Q CB -0.127 28.585 28.738 -0.042 0.000 0.997 143 Q HN 0.583 nan 8.270 nan 0.000 0.497 144 G N 1.317 110.092 108.800 -0.041 0.000 2.273 144 G HA2 -0.280 3.680 3.960 0.000 0.000 0.280 144 G HA3 -0.280 3.680 3.960 0.000 0.000 0.280 144 G C 0.679 175.567 174.900 -0.020 0.000 1.047 144 G CA 0.549 45.633 45.100 -0.027 0.000 0.869 144 G HN 0.420 nan 8.290 nan 0.000 0.502 145 V N -3.304 116.594 119.914 -0.028 0.000 3.212 145 V HA 0.490 4.610 4.120 0.000 0.000 0.244 145 V C 1.543 177.634 176.094 -0.005 0.000 1.151 145 V CA 0.310 62.602 62.300 -0.014 0.000 1.119 145 V CB -0.117 31.698 31.823 -0.014 0.000 0.838 145 V HN 0.326 nan 8.190 nan 0.000 0.470 146 L N 1.856 123.069 121.223 -0.017 0.000 2.455 146 L HA 0.196 4.536 4.340 0.000 0.000 0.272 146 L C 1.717 178.608 176.870 0.034 0.000 1.174 146 L CA 0.048 54.897 54.840 0.014 0.000 0.869 146 L CB 0.653 42.715 42.059 0.005 0.000 1.130 146 L HN 0.211 nan 8.230 nan 0.000 0.474 147 K N 2.234 122.664 120.400 0.050 0.000 2.063 147 K HA -0.091 4.230 4.320 0.000 0.000 0.208 147 K C 0.067 176.701 176.600 0.058 0.000 1.048 147 K CA 1.561 57.878 56.287 0.049 0.000 0.928 147 K CB 0.240 32.773 32.500 0.054 0.000 0.713 147 K HN 0.624 nan 8.250 nan 0.000 0.442 148 E N -0.679 119.572 120.200 0.085 0.000 2.340 148 E HA 0.079 4.429 4.350 0.000 0.000 0.273 148 E C -1.456 175.238 176.600 0.158 0.000 0.891 148 E CA -0.610 55.847 56.400 0.096 0.000 0.757 148 E CB 1.644 31.394 29.700 0.082 0.000 1.231 148 E HN -0.037 nan 8.360 nan 0.000 0.439 149 D N 2.458 122.953 120.400 0.159 0.000 2.934 149 D HA 0.129 4.769 4.640 0.000 0.000 0.237 149 D C -1.032 175.456 176.300 0.314 0.000 1.158 149 D CA 0.011 54.168 54.000 0.262 0.000 0.971 149 D CB -0.287 40.625 40.800 0.187 0.000 1.123 149 D HN 0.253 nan 8.370 nan 0.000 0.467 150 V N -0.915 119.192 119.914 0.322 0.000 3.147 150 V HA 0.841 4.961 4.120 0.000 0.000 0.306 150 V C -1.151 175.014 176.094 0.118 0.000 1.209 150 V CA -1.202 61.147 62.300 0.082 0.000 1.023 150 V CB 1.798 33.603 31.823 -0.029 0.000 1.059 150 V HN 0.061 nan 8.190 nan 0.000 0.435 151 F N 0.085 119.971 119.950 -0.107 0.000 2.601 151 F HA 0.954 5.482 4.527 0.000 0.000 0.309 151 F C -0.467 175.330 175.800 -0.004 0.000 1.089 151 F CA -0.679 57.240 58.000 -0.136 0.000 0.940 151 F CB 1.760 40.510 39.000 -0.417 0.000 1.273 151 F HN 0.558 nan 8.300 nan 0.000 0.450 152 S N 1.703 117.524 115.700 0.201 0.000 2.568 152 S HA 0.725 5.195 4.470 0.000 0.000 0.293 152 S C -1.500 173.095 174.600 -0.009 0.000 1.089 152 S CA -0.647 57.621 58.200 0.113 0.000 0.945 152 S CB 1.602 64.891 63.200 0.148 0.000 1.077 152 S HN 0.564 nan 8.310 nan 0.000 0.485 153 F N 1.881 121.621 119.950 -0.350 0.000 2.520 153 F HA 0.518 5.045 4.527 0.000 0.000 0.322 153 F C -0.758 174.656 175.800 -0.644 0.000 1.103 153 F CA -0.792 56.956 58.000 -0.421 0.000 0.926 153 F CB 1.489 40.233 39.000 -0.427 0.000 1.154 153 F HN 0.602 nan 8.300 nan 0.000 0.453 154 Y N 4.250 124.330 120.300 -0.365 0.000 2.329 154 Y HA 0.509 5.059 4.550 0.000 0.000 0.328 154 Y C -2.095 173.807 175.900 0.003 0.000 0.992 154 Y CA -1.320 56.659 58.100 -0.202 0.000 1.151 154 Y CB 0.660 39.090 38.460 -0.050 0.000 1.150 154 Y HN 0.415 nan 8.280 nan 0.000 0.450 155 Y N 5.011 124.811 120.300 -0.833 0.000 2.328 155 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 155 Y C 0.157 175.555 175.900 -0.836 0.000 0.960 155 Y CA -1.533 56.067 58.100 -0.834 0.000 1.134 155 Y CB 1.231 39.135 38.460 -0.927 0.000 1.166 155 Y HN 0.681 nan 8.280 nan 0.000 0.464 156 N N 1.769 120.212 118.700 -0.429 0.000 2.408 156 N HA 0.224 4.964 4.740 0.000 0.000 0.260 156 N C 0.057 175.590 175.510 0.038 0.000 1.242 156 N CA -0.383 52.542 53.050 -0.208 0.000 0.959 156 N CB 0.769 39.246 38.487 -0.016 0.000 1.201 156 N HN 0.541 nan 8.380 nan 0.000 0.511 157 R N 0.435 120.963 120.500 0.046 0.000 2.978 157 R HA 0.120 4.460 4.340 0.000 0.000 0.298 157 R C -0.622 175.703 176.300 0.041 0.000 1.296 157 R CA -0.429 55.702 56.100 0.053 0.000 1.181 157 R CB -0.630 29.690 30.300 0.033 0.000 1.348 157 R HN 0.528 nan 8.270 nan 0.000 0.585 158 D N 1.090 121.512 120.400 0.036 0.000 2.662 158 D HA -0.098 4.542 4.640 0.000 0.000 0.233 158 D C 0.665 176.959 176.300 -0.009 0.000 1.129 158 D CA 1.049 55.055 54.000 0.010 0.000 0.851 158 D CB 0.530 41.315 40.800 -0.024 0.000 1.152 158 D HN 0.489 nan 8.370 nan 0.000 0.507 159 S N 1.944 117.648 115.700 0.005 0.000 2.993 159 S HA 0.451 4.921 4.470 0.000 0.000 0.257 159 S C 0.217 174.822 174.600 0.008 0.000 0.997 159 S CA 0.557 58.757 58.200 0.001 0.000 1.191 159 S CB -0.275 nan 63.200 nan 0.000 1.143 159 S HN 1.254 nan 8.310 nan 0.000 0.655 160 S N -0.803 114.923 115.700 0.042 0.000 4.055 160 S HA -0.024 4.446 4.470 0.000 0.000 0.663 160 S C -0.727 173.912 174.600 0.066 0.000 1.078 160 S CA -0.326 57.910 58.200 0.060 0.000 1.223 160 S CB -1.417 61.826 63.200 0.072 0.000 0.379 160 S HN 1.677 nan 8.310 nan 0.000 1.117 161 L N 2.510 123.792 121.223 0.099 0.000 2.433 161 L HA 0.650 4.990 4.340 0.000 0.000 0.275 161 L C 1.520 178.457 176.870 0.111 0.000 1.128 161 L CA 1.127 56.035 54.840 0.113 0.000 0.875 161 L CB 0.310 42.469 42.059 0.167 0.000 1.171 161 L HN 1.120 nan 8.230 nan 0.000 0.463 162 G N 3.350 112.182 108.800 0.054 0.000 2.422 162 G HA2 0.357 4.318 3.960 0.000 0.000 0.218 162 G HA3 0.357 4.318 3.960 0.000 0.000 0.218 162 G C 0.560 175.520 174.900 0.100 0.000 1.140 162 G CA 0.634 45.747 45.100 0.022 0.000 0.775 162 G HN 1.092 nan 8.290 nan 0.000 0.545 163 G N -2.062 106.810 108.800 0.119 0.000 2.342 163 G HA2 0.500 4.460 3.960 0.000 0.000 0.297 163 G HA3 0.500 4.460 3.960 0.000 0.000 0.297 163 G C -2.052 172.957 174.900 0.181 0.000 1.313 163 G CA -0.339 44.843 45.100 0.137 0.000 0.830 163 G HN 0.371 nan 8.290 nan 0.000 0.506 164 Q N -0.451 119.459 119.800 0.184 0.000 2.327 164 Q HA 0.532 4.872 4.340 0.000 0.000 0.265 164 Q C -1.740 174.179 176.000 -0.135 0.000 0.993 164 Q CA -0.680 55.160 55.803 0.061 0.000 0.885 164 Q CB 2.215 31.043 28.738 0.149 0.000 1.379 164 Q HN 0.581 nan 8.270 nan 0.000 0.408 165 I N 3.122 123.492 120.570 -0.333 0.000 2.404 165 I HA 0.441 4.611 4.170 0.000 0.000 0.293 165 I C -0.547 175.397 176.117 -0.288 0.000 0.992 165 I CA -1.056 59.888 61.300 -0.594 0.000 1.149 165 I CB 2.008 39.399 38.000 -1.014 0.000 1.315 165 I HN 0.326 nan 8.210 nan 0.000 0.446 166 V N 7.287 127.114 119.914 -0.146 0.000 2.357 166 V HA 0.365 4.485 4.120 0.000 0.000 0.284 166 V C 0.054 176.179 176.094 0.051 0.000 1.018 166 V CA -0.564 61.738 62.300 0.004 0.000 0.841 166 V CB 1.644 33.545 31.823 0.129 0.000 0.991 166 V HN 0.472 nan 8.190 nan 0.000 0.437 167 L N 4.688 125.954 121.223 0.071 0.000 2.281 167 L HA 0.620 4.960 4.340 0.000 0.000 0.285 167 L C 1.240 178.258 176.870 0.248 0.000 1.074 167 L CA 0.294 55.269 54.840 0.226 0.000 0.817 167 L CB 0.949 43.134 42.059 0.210 0.000 1.168 167 L HN 0.945 nan 8.230 nan 0.000 0.434 168 G N 2.093 111.100 108.800 0.346 0.000 2.131 168 G HA2 0.018 3.978 3.960 0.000 0.000 0.223 168 G HA3 0.018 3.978 3.960 0.000 0.000 0.223 168 G C 0.247 175.249 174.900 0.170 0.000 0.990 168 G CA -0.060 45.188 45.100 0.246 0.000 0.671 168 G HN 1.266 nan 8.290 nan 0.000 0.521 169 G N -1.681 107.218 108.800 0.165 0.000 2.367 169 G HA2 0.769 4.729 3.960 0.000 0.000 0.272 169 G HA3 0.769 4.729 3.960 0.000 0.000 0.272 169 G C -0.359 174.645 174.900 0.174 0.000 1.271 169 G CA 0.863 46.045 45.100 0.136 0.000 0.893 169 G HN 2.047 nan 8.290 nan 0.000 0.485 170 S N -1.041 114.798 115.700 0.232 0.000 2.661 170 S HA 0.720 5.190 4.470 0.000 0.000 0.285 170 S C -1.912 172.901 174.600 0.356 0.000 1.138 170 S CA -0.492 57.945 58.200 0.395 0.000 0.855 170 S CB 2.634 66.138 63.200 0.507 0.000 1.136 170 S HN 0.759 nan 8.310 nan 0.000 0.484 171 D N 1.558 122.205 120.400 0.413 0.000 2.454 171 D HA 0.403 5.043 4.640 0.000 0.000 0.225 171 D C -1.504 174.771 176.300 -0.042 0.000 1.081 171 D CA -2.387 51.721 54.000 0.181 0.000 0.864 171 D CB 1.558 42.494 40.800 0.228 0.000 1.040 171 D HN 0.239 nan 8.370 nan 0.000 0.517 172 P HA -0.174 nan 4.420 nan 0.000 0.223 172 P C 1.141 177.969 177.300 -0.787 0.000 1.144 172 P CA 0.728 63.370 63.100 -0.763 0.000 0.783 172 P CB 0.458 31.924 31.700 -0.389 0.000 0.771 173 Q N -1.162 118.317 119.800 -0.534 0.000 2.436 173 Q HA -0.122 4.218 4.340 0.000 0.000 0.209 173 Q C 1.040 176.604 176.000 -0.727 0.000 0.965 173 Q CA 0.782 56.240 55.803 -0.575 0.000 0.910 173 Q CB -0.061 28.348 28.738 -0.547 0.000 0.980 173 Q HN 0.434 nan 8.270 nan 0.000 0.491 174 H N -1.354 117.467 119.070 -0.416 0.000 2.592 174 H HA 0.136 4.692 4.556 0.000 0.000 0.279 174 H C -0.916 174.301 175.328 -0.185 0.000 1.089 174 H CA 0.133 55.967 56.048 -0.356 0.000 1.150 174 H CB 0.258 29.765 29.762 -0.425 0.000 1.575 174 H HN 0.201 nan 8.280 nan 0.000 0.547 175 Y N -0.841 119.269 120.300 -0.317 0.000 2.638 175 Y HA 0.533 5.083 4.550 0.000 0.000 0.335 175 Y C -1.018 174.721 175.900 -0.268 0.000 1.155 175 Y CA -1.358 56.566 58.100 -0.294 0.000 1.046 175 Y CB 1.278 39.404 38.460 -0.557 0.000 1.303 175 Y HN 0.012 nan 8.280 nan 0.000 0.460 176 E N 1.035 121.203 120.200 -0.053 0.000 2.433 176 E HA 0.693 5.043 4.350 0.000 0.000 0.273 176 E C 0.005 176.605 176.600 0.000 0.000 0.950 176 E CA -1.064 55.272 56.400 -0.107 0.000 0.796 176 E CB 2.248 31.892 29.700 -0.093 0.000 1.330 176 E HN 1.618 nan 8.360 nan 0.000 0.455 177 G N 0.907 109.696 108.800 -0.019 0.000 2.645 177 G HA2 -0.257 3.703 3.960 0.000 0.000 0.239 177 G HA3 -0.257 3.703 3.960 0.000 0.000 0.239 177 G C -0.885 174.007 174.900 -0.014 0.000 1.331 177 G CA -0.020 45.087 45.100 0.011 0.000 0.890 177 G HN 0.739 nan 8.290 nan 0.000 0.572 178 N N -1.240 117.437 118.700 -0.038 0.000 2.483 178 N HA 0.674 5.414 4.740 0.000 0.000 0.285 178 N C -0.380 174.941 175.510 -0.316 0.000 1.210 178 N CA -0.668 52.293 53.050 -0.149 0.000 0.931 178 N CB 1.073 39.451 38.487 -0.182 0.000 1.220 178 N HN 0.401 nan 8.380 nan 0.000 0.542 179 F N 0.267 120.032 119.950 -0.308 0.000 2.389 179 F HA 0.257 4.784 4.527 0.000 0.000 0.337 179 F C 0.249 175.618 175.800 -0.718 0.000 1.112 179 F CA 0.088 57.796 58.000 -0.487 0.000 1.192 179 F CB 0.703 39.335 39.000 -0.614 0.000 1.185 179 F HN 0.353 nan 8.300 nan 0.000 0.552 180 H N 1.324 120.319 119.070 -0.125 0.000 2.609 180 H HA 0.369 4.925 4.556 0.000 0.000 0.344 180 H C -1.352 173.849 175.328 -0.211 0.000 1.040 180 H CA -0.644 55.386 56.048 -0.029 0.000 1.216 180 H CB 1.173 31.019 29.762 0.140 0.000 1.529 180 H HN 0.395 nan 8.280 nan 0.000 0.519 181 Y N 2.027 122.425 120.300 0.164 0.000 2.457 181 Y HA 0.544 5.094 4.550 0.000 0.000 0.333 181 Y C -0.429 175.508 175.900 0.060 0.000 1.119 181 Y CA -1.031 57.089 58.100 0.034 0.000 1.143 181 Y CB 1.139 39.578 38.460 -0.035 0.000 1.230 181 Y HN 0.380 nan 8.280 nan 0.000 0.469 182 I N 2.045 122.714 120.570 0.165 0.000 2.499 182 I HA 0.293 4.463 4.170 0.000 0.000 0.288 182 I C -0.751 175.415 176.117 0.083 0.000 1.048 182 I CA -0.854 60.515 61.300 0.115 0.000 1.062 182 I CB 1.324 39.381 38.000 0.096 0.000 1.238 182 I HN 0.520 nan 8.210 nan 0.000 0.426 183 N N 4.986 123.724 118.700 0.065 0.000 2.503 183 N HA 0.393 5.133 4.740 0.000 0.000 0.267 183 N C -0.461 175.071 175.510 0.037 0.000 1.214 183 N CA -0.383 52.692 53.050 0.041 0.000 0.959 183 N CB 0.789 39.285 38.487 0.016 0.000 1.142 183 N HN 0.458 nan 8.380 nan 0.000 0.455 184 L N 1.752 122.993 121.223 0.029 0.000 2.455 184 L HA 0.077 4.417 4.340 0.000 0.000 0.272 184 L C 1.724 178.580 176.870 -0.023 0.000 1.174 184 L CA -0.237 54.610 54.840 0.011 0.000 0.869 184 L CB 0.301 42.330 42.059 -0.050 0.000 1.130 184 L HN 0.518 nan 8.230 nan 0.000 0.474 185 I N 2.377 122.940 120.570 -0.011 0.000 3.291 185 I HA -0.017 4.153 4.170 0.000 0.000 0.279 185 I C 0.736 176.827 176.117 -0.044 0.000 1.294 185 I CA 1.142 62.432 61.300 -0.018 0.000 1.428 185 I CB -0.355 37.647 38.000 0.003 0.000 1.070 185 I HN 0.596 nan 8.210 nan 0.000 0.478 186 K N -1.608 118.743 120.400 -0.081 0.000 2.533 186 K HA 0.391 4.712 4.320 0.000 0.000 0.284 186 K C -0.960 175.510 176.600 -0.216 0.000 1.025 186 K CA -0.701 55.516 56.287 -0.117 0.000 0.900 186 K CB 1.492 33.938 32.500 -0.090 0.000 1.519 186 K HN -0.190 nan 8.250 nan 0.000 0.432 187 T N 0.486 114.900 114.554 -0.234 0.000 2.767 187 T HA 0.415 4.765 4.350 0.000 0.000 0.288 187 T C 0.504 174.930 174.700 -0.457 0.000 0.963 187 T CA 0.487 62.377 62.100 -0.350 0.000 1.019 187 T CB 1.115 69.841 68.868 -0.236 0.000 0.923 187 T HN 0.845 nan 8.240 nan 0.000 0.468 188 G N 2.029 110.294 108.800 -0.892 0.000 2.147 188 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 188 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 188 G C -0.075 174.559 174.900 -0.444 0.000 1.005 188 G CA 0.035 44.604 45.100 -0.885 0.000 0.713 188 G HN 0.857 nan 8.290 nan 0.000 0.515 189 V N -1.657 117.979 119.914 -0.464 0.000 2.851 189 V HA 0.543 4.663 4.120 0.000 0.000 0.307 189 V C -0.199 175.888 176.094 -0.012 0.000 1.129 189 V CA -1.138 61.113 62.300 -0.082 0.000 0.932 189 V CB 1.677 33.487 31.823 -0.022 0.000 1.024 189 V HN 0.321 nan 8.190 nan 0.000 0.426 190 W N 3.207 124.678 121.300 0.285 0.000 1.438 190 W HA 0.510 5.170 4.660 0.000 0.000 0.455 190 W C 0.501 177.111 176.519 0.152 0.000 0.656 190 W CA 0.053 57.557 57.345 0.265 0.000 2.049 190 W CB 0.299 29.919 29.460 0.266 0.000 1.683 190 W HN 0.569 nan 8.180 nan 0.000 0.228 191 Q N 2.861 122.822 119.800 0.268 0.000 2.347 191 Q HA 0.613 4.953 4.340 0.000 0.000 0.271 191 Q C -0.519 175.548 176.000 0.111 0.000 1.064 191 Q CA -0.759 55.142 55.803 0.164 0.000 0.800 191 Q CB 1.889 30.693 28.738 0.110 0.000 1.304 191 Q HN 0.453 nan 8.270 nan 0.000 0.438 192 I N -0.868 119.756 120.570 0.090 0.000 3.108 192 I HA 0.589 4.759 4.170 0.000 0.000 0.312 192 I C -0.862 175.278 176.117 0.038 0.000 1.095 192 I CA -1.318 60.017 61.300 0.059 0.000 1.000 192 I CB 1.968 40.004 38.000 0.061 0.000 1.229 192 I HN 0.500 nan 8.210 nan 0.000 0.454 193 Q N 2.593 122.407 119.800 0.022 0.000 2.314 193 Q HA 0.466 4.806 4.340 0.000 0.000 0.258 193 Q C -1.024 174.967 176.000 -0.014 0.000 0.954 193 Q CA 0.094 55.901 55.803 0.007 0.000 0.890 193 Q CB 1.255 29.990 28.738 -0.005 0.000 1.210 193 Q HN 0.742 nan 8.270 nan 0.000 0.410 194 M N 3.968 123.554 119.600 -0.024 0.000 2.253 194 M HA 0.355 4.835 4.480 0.000 0.000 0.314 194 M C -0.459 175.794 176.300 -0.079 0.000 1.019 194 M CA -0.157 55.106 55.300 -0.062 0.000 0.932 194 M CB 1.219 33.760 32.600 -0.098 0.000 1.606 194 M HN 0.678 nan 8.290 nan 0.000 0.430 195 K N 2.673 122.986 120.400 -0.145 0.000 2.305 195 K HA 0.358 4.678 4.320 0.000 0.000 0.199 195 K C 0.504 177.065 176.600 -0.065 0.000 1.047 195 K CA 0.398 56.577 56.287 -0.179 0.000 0.976 195 K CB 0.425 32.626 32.500 -0.498 0.000 0.765 195 K HN 0.857 nan 8.250 nan 0.000 0.474 196 G N -0.087 108.697 108.800 -0.027 0.000 2.355 196 G HA2 0.336 4.296 3.960 0.000 0.000 0.296 196 G HA3 0.336 4.296 3.960 0.000 0.000 0.296 196 G C -1.910 172.924 174.900 -0.111 0.000 1.507 196 G CA -0.825 44.261 45.100 -0.023 0.000 0.823 196 G HN -0.135 nan 8.290 nan 0.000 0.569 197 V N 1.085 120.885 119.914 -0.190 0.000 2.525 197 V HA 0.718 4.839 4.120 0.000 0.000 0.299 197 V C 0.031 175.965 176.094 -0.267 0.000 1.034 197 V CA -0.685 61.386 62.300 -0.383 0.000 0.863 197 V CB 1.543 33.033 31.823 -0.554 0.000 0.999 197 V HN 1.161 nan 8.190 nan 0.000 0.423 198 S N 3.764 119.285 115.700 -0.298 0.000 2.501 198 S HA 0.844 5.314 4.470 0.000 0.000 0.301 198 S C -0.739 173.739 174.600 -0.202 0.000 1.096 198 S CA -0.853 57.231 58.200 -0.192 0.000 1.063 198 S CB 2.097 65.211 63.200 -0.142 0.000 1.042 198 S HN 0.394 nan 8.310 nan 0.000 0.494 199 V N 2.703 122.541 119.914 -0.125 0.000 2.378 199 V HA 0.739 4.860 4.120 0.000 0.000 0.288 199 V C 1.116 177.180 176.094 -0.050 0.000 1.016 199 V CA 0.466 62.709 62.300 -0.094 0.000 0.840 199 V CB 0.306 32.087 31.823 -0.070 0.000 0.994 199 V HN 1.451 nan 8.190 nan 0.000 0.431 200 G N 5.299 114.081 108.800 -0.030 0.000 2.591 200 G HA2 -0.331 3.629 3.960 0.000 0.000 0.298 200 G HA3 -0.331 3.629 3.960 0.000 0.000 0.298 200 G C 1.214 176.098 174.900 -0.026 0.000 1.195 200 G CA 0.623 45.716 45.100 -0.012 0.000 0.989 200 G HN 0.758 nan 8.290 nan 0.000 0.551 201 S N 0.374 116.062 115.700 -0.020 0.000 2.351 201 S HA 0.134 4.604 4.470 0.000 0.000 0.220 201 S C 1.506 176.086 174.600 -0.033 0.000 1.035 201 S CA 2.270 60.456 58.200 -0.023 0.000 1.031 201 S CB -0.517 62.674 63.200 -0.015 0.000 0.928 201 S HN 1.927 nan 8.310 nan 0.000 0.433 202 S N -0.013 115.668 115.700 -0.033 0.000 2.709 202 S HA 0.483 4.953 4.470 0.000 0.000 0.302 202 S C -0.592 173.981 174.600 -0.044 0.000 1.127 202 S CA -0.906 57.273 58.200 -0.035 0.000 0.905 202 S CB 1.258 64.445 63.200 -0.022 0.000 1.151 202 S HN 0.041 nan 8.310 nan 0.000 0.510 203 T N 2.529 117.059 114.554 -0.039 0.000 2.961 203 T HA 0.173 4.523 4.350 0.000 0.000 0.270 203 T C 0.813 175.499 174.700 -0.024 0.000 0.926 203 T CA -0.076 61.999 62.100 -0.041 0.000 1.112 203 T CB -0.761 68.095 68.868 -0.020 0.000 0.926 203 T HN 0.401 nan 8.240 nan 0.000 0.612 204 L N 3.292 124.497 121.223 -0.030 0.000 2.179 204 L HA 0.173 4.513 4.340 0.000 0.000 0.208 204 L C 0.759 177.639 176.870 0.016 0.000 1.096 204 L CA 1.322 56.158 54.840 -0.007 0.000 0.779 204 L CB -0.227 41.825 42.059 -0.011 0.000 0.922 204 L HN 0.458 nan 8.230 nan 0.000 0.443 205 L N -2.922 118.312 121.223 0.018 0.000 2.256 205 L HA 0.260 4.600 4.340 0.000 0.000 0.261 205 L C 0.962 177.874 176.870 0.070 0.000 1.022 205 L CA -0.660 54.228 54.840 0.079 0.000 0.828 205 L CB 0.708 42.875 42.059 0.180 0.000 1.374 205 L HN 0.034 nan 8.230 nan 0.000 0.436 206 c N 0.626 119.314 118.600 0.146 0.000 4.056 206 c HA -0.159 4.412 4.570 0.000 0.000 0.298 206 c C 1.824 175.949 174.090 0.059 0.000 1.456 206 c CA 0.741 57.149 56.329 0.131 0.000 2.037 206 c CB -1.733 40.834 42.510 0.095 0.000 1.295 206 c HN 0.920 nan 8.230 nan 0.000 0.733 207 E N -0.099 120.132 120.200 0.052 0.000 2.204 207 E HA -0.150 4.200 4.350 0.000 0.000 0.195 207 E C 1.215 177.833 176.600 0.029 0.000 0.990 207 E CA 1.530 57.950 56.400 0.033 0.000 0.821 207 E CB -0.071 29.646 29.700 0.030 0.000 0.750 207 E HN 0.793 nan 8.360 nan 0.000 0.477 208 D N -0.083 120.339 120.400 0.037 0.000 2.368 208 D HA 0.161 4.801 4.640 0.000 0.000 0.218 208 D C 0.612 176.928 176.300 0.026 0.000 1.112 208 D CA 0.446 54.463 54.000 0.029 0.000 0.834 208 D CB 0.875 41.695 40.800 0.032 0.000 0.953 208 D HN 0.146 nan 8.370 nan 0.000 0.505 209 G N 0.781 109.596 108.800 0.026 0.000 2.690 209 G HA2 -0.040 3.920 3.960 0.000 0.000 0.686 209 G HA3 -0.040 3.920 3.960 0.000 0.000 0.686 209 G C -0.093 174.841 174.900 0.057 0.000 1.277 209 G CA -0.767 44.343 45.100 0.017 0.000 0.799 209 G HN 0.509 nan 8.290 nan 0.000 0.613 210 c N -0.549 118.089 118.600 0.063 0.000 3.253 210 c HA 0.842 5.412 4.570 0.000 0.000 0.362 210 c C -0.355 173.806 174.090 0.118 0.000 1.487 210 c CA -1.300 55.108 56.329 0.131 0.000 1.179 210 c CB 0.780 43.446 42.510 0.261 0.000 1.660 210 c HN 1.224 nan 8.230 nan 0.000 0.438 211 L N 1.505 122.835 121.223 0.178 0.000 2.331 211 L HA 0.785 5.125 4.340 0.000 0.000 0.275 211 L C 0.242 177.230 176.870 0.196 0.000 1.022 211 L CA -0.447 54.478 54.840 0.142 0.000 0.812 211 L CB 1.623 43.751 42.059 0.115 0.000 1.257 211 L HN 1.086 nan 8.230 nan 0.000 0.435 212 A N 3.476 126.364 122.820 0.113 0.000 2.353 212 A HA 0.622 4.942 4.320 0.000 0.000 0.299 212 A C -1.179 176.455 177.584 0.083 0.000 1.089 212 A CA -0.389 51.702 52.037 0.089 0.000 0.736 212 A CB 1.311 20.273 19.000 -0.063 0.000 1.195 212 A HN 0.695 nan 8.150 nan 0.000 0.447 213 L N 3.823 125.111 121.223 0.109 0.000 2.264 213 L HA 0.517 4.857 4.340 0.000 0.000 0.289 213 L C -0.765 176.170 176.870 0.108 0.000 1.044 213 L CA -0.707 54.213 54.840 0.134 0.000 0.807 213 L CB 1.391 43.535 42.059 0.141 0.000 1.192 213 L HN 0.464 nan 8.230 nan 0.000 0.425 214 V N 4.033 124.042 119.914 0.159 0.000 2.370 214 V HA 0.131 4.251 4.120 0.000 0.000 0.257 214 V C -0.169 176.000 176.094 0.126 0.000 1.064 214 V CA -0.280 62.102 62.300 0.138 0.000 0.975 214 V CB 0.679 32.623 31.823 0.202 0.000 1.067 214 V HN 0.605 nan 8.190 nan 0.000 0.485 215 D N 3.814 124.242 120.400 0.048 0.000 2.454 215 D HA 0.195 4.835 4.640 0.000 0.000 0.225 215 D C 1.419 177.672 176.300 -0.080 0.000 1.081 215 D CA -0.140 53.854 54.000 -0.010 0.000 0.864 215 D CB 1.784 42.605 40.800 0.035 0.000 1.040 215 D HN 0.616 nan 8.370 nan 0.000 0.517 216 T N -0.074 114.327 114.554 -0.254 0.000 3.007 216 T HA 0.010 4.360 4.350 0.000 0.000 0.270 216 T C 1.566 176.247 174.700 -0.032 0.000 1.107 216 T CA 0.538 62.452 62.100 -0.311 0.000 1.118 216 T CB 0.062 68.326 68.868 -1.007 0.000 0.889 216 T HN 0.312 nan 8.240 nan 0.000 0.506 217 G N 0.496 109.250 108.800 -0.077 0.000 3.448 217 G HA2 0.578 4.538 3.960 0.000 0.000 0.261 217 G HA3 0.578 4.538 3.960 0.000 0.000 0.261 217 G C 0.193 175.060 174.900 -0.056 0.000 1.173 217 G CA -0.056 45.000 45.100 -0.074 0.000 0.835 217 G HN 0.804 nan 8.290 nan 0.000 0.534 218 A N -0.361 122.450 122.820 -0.015 0.000 2.342 218 A HA 0.684 5.004 4.320 0.000 0.000 0.323 218 A C 1.113 178.655 177.584 -0.069 0.000 1.125 218 A CA -0.250 51.770 52.037 -0.028 0.000 0.785 218 A CB 1.433 20.443 19.000 0.016 0.000 1.221 218 A HN 0.095 nan 8.150 nan 0.000 0.463 219 S N 0.443 115.992 115.700 -0.252 0.000 2.395 219 S HA 0.072 4.542 4.470 0.000 0.000 0.225 219 S C 0.148 174.418 174.600 -0.551 0.000 1.027 219 S CA 1.276 59.168 58.200 -0.514 0.000 0.965 219 S CB -0.341 62.236 63.200 -1.037 0.000 0.812 219 S HN 0.703 nan 8.310 nan 0.000 0.482 220 Y N -0.440 119.906 120.300 0.077 0.000 2.753 220 Y HA 0.609 5.159 4.550 0.000 0.000 0.324 220 Y C -0.074 175.900 175.900 0.122 0.000 1.147 220 Y CA -1.630 56.541 58.100 0.118 0.000 1.173 220 Y CB 0.406 38.909 38.460 0.072 0.000 1.361 220 Y HN -0.119 nan 8.280 nan 0.000 0.545 221 I N 1.843 122.632 120.570 0.365 0.000 2.342 221 I HA 0.345 4.515 4.170 0.000 0.000 0.291 221 I C -0.347 175.966 176.117 0.326 0.000 1.010 221 I CA -0.067 61.387 61.300 0.256 0.000 1.308 221 I CB 0.801 38.932 38.000 0.218 0.000 1.400 221 I HN 0.668 nan 8.210 nan 0.000 0.488 222 S N 4.365 120.233 115.700 0.279 0.000 2.568 222 S HA 0.939 5.410 4.470 0.000 0.000 0.293 222 S C -0.424 174.219 174.600 0.072 0.000 1.089 222 S CA -0.711 57.616 58.200 0.211 0.000 0.945 222 S CB 2.246 65.555 63.200 0.181 0.000 1.077 222 S HN 0.758 nan 8.310 nan 0.000 0.485 223 G N 0.489 109.135 108.800 -0.258 0.000 2.725 223 G HA2 0.628 4.588 3.960 0.000 0.000 0.288 223 G HA3 0.628 4.588 3.960 0.000 0.000 0.288 223 G C -0.446 174.125 174.900 -0.549 0.000 1.399 223 G CA -0.478 44.049 45.100 -0.955 0.000 0.859 223 G HN 1.321 nan 8.290 nan 0.000 0.479 224 S N -0.902 114.448 115.700 -0.583 0.000 2.584 224 S HA 0.197 4.668 4.470 0.000 0.000 0.270 224 S C 1.455 175.934 174.600 -0.201 0.000 1.346 224 S CA 0.754 58.787 58.200 -0.278 0.000 1.018 224 S CB 1.032 64.101 63.200 -0.219 0.000 0.899 224 S HN 0.557 nan 8.310 nan 0.000 0.542 225 T N 2.808 117.309 114.554 -0.089 0.000 2.737 225 T HA -0.133 4.217 4.350 0.000 0.000 0.269 225 T C 2.077 176.752 174.700 -0.041 0.000 1.040 225 T CA 1.996 64.076 62.100 -0.033 0.000 1.142 225 T CB -0.702 68.168 68.868 0.004 0.000 0.861 225 T HN 0.689 nan 8.240 nan 0.000 0.456 226 S N 1.449 117.117 115.700 -0.052 0.000 2.351 226 S HA -0.130 4.341 4.470 0.000 0.000 0.220 226 S C 2.540 177.114 174.600 -0.043 0.000 1.035 226 S CA 1.468 59.648 58.200 -0.033 0.000 1.031 226 S CB -0.552 62.633 63.200 -0.024 0.000 0.928 226 S HN 0.501 nan 8.310 nan 0.000 0.433 227 S N 1.639 117.286 115.700 -0.090 0.000 2.359 227 S HA -0.076 4.395 4.470 0.000 0.000 0.223 227 S C 1.840 176.397 174.600 -0.071 0.000 1.039 227 S CA 1.149 59.310 58.200 -0.065 0.000 1.042 227 S CB -0.491 62.583 63.200 -0.210 0.000 0.915 227 S HN 0.306 nan 8.310 nan 0.000 0.439 228 I N 1.919 122.392 120.570 -0.161 0.000 2.286 228 I HA -0.121 4.049 4.170 0.000 0.000 0.248 228 I C 2.349 178.367 176.117 -0.164 0.000 1.115 228 I CA 1.217 62.418 61.300 -0.165 0.000 1.392 228 I CB -1.477 36.420 38.000 -0.172 0.000 1.065 228 I HN 0.387 nan 8.210 nan 0.000 0.418 229 E N 0.616 120.779 120.200 -0.062 0.000 2.110 229 E HA -0.247 4.103 4.350 0.000 0.000 0.193 229 E C 2.194 178.780 176.600 -0.024 0.000 0.988 229 E CA 1.116 57.511 56.400 -0.008 0.000 0.804 229 E CB -0.055 29.668 29.700 0.038 0.000 0.745 229 E HN 0.403 nan 8.360 nan 0.000 0.458 230 K N 0.735 121.124 120.400 -0.018 0.000 2.103 230 K HA -0.137 4.183 4.320 0.000 0.000 0.204 230 K C 2.224 178.816 176.600 -0.013 0.000 1.052 230 K CA 0.524 56.810 56.287 -0.002 0.000 0.945 230 K CB 0.010 32.520 32.500 0.018 0.000 0.722 230 K HN 0.023 nan 8.250 nan 0.000 0.443 231 L N 0.995 122.203 121.223 -0.026 0.000 1.994 231 L HA -0.140 4.200 4.340 0.000 0.000 0.208 231 L C 2.061 178.879 176.870 -0.087 0.000 1.071 231 L CA 1.686 56.505 54.840 -0.036 0.000 0.745 231 L CB -0.363 41.692 42.059 -0.006 0.000 0.892 231 L HN 0.202 nan 8.230 nan 0.000 0.431 232 M N -0.571 118.924 119.600 -0.174 0.000 2.279 232 M HA -0.157 4.324 4.480 0.000 0.000 0.264 232 M C 2.158 178.428 176.300 -0.050 0.000 1.062 232 M CA 1.422 56.602 55.300 -0.201 0.000 1.099 232 M CB -1.132 31.148 32.600 -0.533 0.000 1.394 232 M HN 0.447 nan 8.290 nan 0.000 0.426 233 E N 0.940 121.125 120.200 -0.025 0.000 2.047 233 E HA -0.089 4.261 4.350 0.000 0.000 0.191 233 E C 1.946 178.553 176.600 0.011 0.000 0.987 233 E CA 1.886 58.292 56.400 0.010 0.000 0.799 233 E CB -0.196 29.510 29.700 0.011 0.000 0.752 233 E HN 0.364 nan 8.360 nan 0.000 0.449 234 A N 0.339 123.159 122.820 -0.000 0.000 2.019 234 A HA -0.077 4.243 4.320 0.000 0.000 0.219 234 A C 2.157 179.752 177.584 0.019 0.000 1.164 234 A CA 1.316 53.357 52.037 0.006 0.000 0.644 234 A CB -0.519 18.479 19.000 -0.004 0.000 0.805 234 A HN 0.366 nan 8.150 nan 0.000 0.449 235 L N -1.620 119.614 121.223 0.019 0.000 2.509 235 L HA 0.197 4.537 4.340 0.000 0.000 0.222 235 L C 1.657 178.565 176.870 0.062 0.000 1.123 235 L CA 0.489 55.361 54.840 0.053 0.000 0.856 235 L CB -0.266 41.831 42.059 0.063 0.000 0.985 235 L HN 0.547 nan 8.230 nan 0.000 0.456 236 G N 0.826 109.656 108.800 0.050 0.000 2.176 236 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 236 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 236 G C 0.314 175.260 174.900 0.077 0.000 1.024 236 G CA 0.187 45.321 45.100 0.057 0.000 0.755 236 G HN 0.499 nan 8.290 nan 0.000 0.507 237 A N -0.661 122.216 122.820 0.093 0.000 2.302 237 A HA 0.775 5.095 4.320 0.000 0.000 0.285 237 A C 0.400 178.102 177.584 0.197 0.000 1.105 237 A CA -0.001 52.124 52.037 0.146 0.000 0.816 237 A CB 0.644 19.737 19.000 0.155 0.000 1.067 237 A HN 0.446 nan 8.150 nan 0.000 0.489 238 K N 1.156 121.662 120.400 0.177 0.000 2.182 238 K HA 0.371 4.691 4.320 0.000 0.000 0.262 238 K C -0.352 176.254 176.600 0.011 0.000 0.957 238 K CA -0.473 55.876 56.287 0.103 0.000 0.842 238 K CB 1.809 34.329 32.500 0.033 0.000 1.099 238 K HN 0.627 nan 8.250 nan 0.000 0.438 239 K N 3.452 123.762 120.400 -0.150 0.000 2.312 239 K HA 0.181 4.501 4.320 0.000 0.000 0.287 239 K C -0.404 175.940 176.600 -0.427 0.000 1.062 239 K CA -0.135 55.770 56.287 -0.636 0.000 0.934 239 K CB 0.575 32.752 32.500 -0.538 0.000 1.027 239 K HN 0.492 nan 8.250 nan 0.000 0.478 240 R N 2.384 122.597 120.500 -0.478 0.000 2.893 240 R HA 0.223 4.564 4.340 0.000 0.000 0.223 240 R C 1.136 177.205 176.300 -0.384 0.000 1.433 240 R CA -0.884 55.024 56.100 -0.320 0.000 1.063 240 R CB -0.010 30.155 30.300 -0.226 0.000 1.758 240 R HN 0.461 nan 8.270 nan 0.000 0.524 241 L N -0.018 120.964 121.223 -0.402 0.000 1.994 241 L HA 0.074 4.414 4.340 0.000 0.000 0.208 241 L C -0.070 176.327 176.870 -0.789 0.000 1.071 241 L CA 1.869 56.304 54.840 -0.675 0.000 0.745 241 L CB -0.070 41.445 42.059 -0.906 0.000 0.892 241 L HN 0.336 nan 8.230 nan 0.000 0.431 245 Y N -0.820 119.341 120.300 -0.232 0.000 2.499 245 Y HA 0.599 5.149 4.550 0.000 0.000 0.347 245 Y C 0.332 176.210 175.900 -0.036 0.000 0.987 245 Y CA -0.697 57.342 58.100 -0.102 0.000 1.044 245 Y CB 2.297 40.714 38.460 -0.072 0.000 1.245 245 Y HN 0.526 nan 8.280 nan 0.000 0.461 246 V N 0.095 120.090 119.914 0.133 0.000 3.155 246 V HA 0.929 5.049 4.120 0.000 0.000 0.313 246 V C -1.370 174.795 176.094 0.117 0.000 1.162 246 V CA -1.010 61.355 62.300 0.107 0.000 1.048 246 V CB 1.791 33.645 31.823 0.051 0.000 1.092 246 V HN 0.539 nan 8.190 nan 0.000 0.447 247 V N 0.208 120.182 119.914 0.099 0.000 3.087 247 V HA 0.483 4.603 4.120 0.000 0.000 0.306 247 V C -0.419 175.716 176.094 0.067 0.000 1.187 247 V CA -0.933 61.421 62.300 0.090 0.000 0.999 247 V CB 2.516 34.403 31.823 0.107 0.000 1.049 247 V HN 1.025 nan 8.190 nan 0.000 0.431 248 K N 2.354 122.788 120.400 0.058 0.000 2.451 248 K HA 0.106 4.426 4.320 0.000 0.000 0.280 248 K C 1.034 177.667 176.600 0.054 0.000 1.020 248 K CA -0.039 56.277 56.287 0.049 0.000 1.008 248 K CB 0.422 32.949 32.500 0.045 0.000 0.917 248 K HN 0.830 nan 8.250 nan 0.000 0.478 249 c N 2.545 121.173 118.600 0.047 0.000 2.391 249 c HA -0.182 4.388 4.570 0.000 0.000 0.276 249 c C 2.337 176.476 174.090 0.083 0.000 1.217 249 c CA 1.302 57.657 56.329 0.042 0.000 1.766 249 c CB -1.137 41.379 42.510 0.010 0.000 2.046 249 c HN 0.948 nan 8.230 nan 0.000 0.475 250 N N 1.463 120.222 118.700 0.097 0.000 2.364 250 N HA -0.174 4.566 4.740 0.000 0.000 0.183 250 N C 1.152 176.721 175.510 0.099 0.000 1.022 250 N CA 1.459 54.583 53.050 0.124 0.000 0.883 250 N CB -0.679 37.861 38.487 0.089 0.000 0.965 250 N HN 0.661 nan 8.380 nan 0.000 0.438 251 E N 0.200 120.446 120.200 0.076 0.000 2.299 251 E HA 0.054 4.404 4.350 0.000 0.000 0.193 251 E C 2.047 178.684 176.600 0.061 0.000 0.998 251 E CA 0.459 56.897 56.400 0.063 0.000 0.851 251 E CB -0.210 29.525 29.700 0.059 0.000 0.795 251 E HN 0.523 nan 8.360 nan 0.000 0.492 252 G N 2.733 111.571 108.800 0.064 0.000 2.529 252 G HA2 -0.250 3.711 3.960 0.000 0.000 0.219 252 G HA3 -0.250 3.711 3.960 0.000 0.000 0.219 252 G C -0.783 174.122 174.900 0.008 0.000 1.177 252 G CA 0.761 45.880 45.100 0.032 0.000 0.773 252 G HN 0.255 nan 8.290 nan 0.000 0.573 253 P HA 0.021 nan 4.420 nan 0.000 0.225 253 P C 1.767 179.074 177.300 0.012 0.000 1.148 253 P CA 1.267 64.388 63.100 0.035 0.000 0.779 253 P CB -0.043 31.705 31.700 0.079 0.000 0.780 254 T N -0.797 113.772 114.554 0.025 0.000 2.942 254 T HA 0.023 4.373 4.350 0.000 0.000 0.265 254 T C 0.672 175.394 174.700 0.037 0.000 1.062 254 T CA 0.189 62.305 62.100 0.027 0.000 1.139 254 T CB -0.498 68.390 68.868 0.034 0.000 0.883 254 T HN -0.113 nan 8.240 nan 0.000 0.468 255 L N 3.280 124.530 121.223 0.045 0.000 2.573 255 L HA 0.114 4.454 4.340 0.000 0.000 0.290 255 L C -1.525 175.415 176.870 0.117 0.000 1.247 255 L CA -1.386 53.514 54.840 0.100 0.000 0.876 255 L CB -0.530 41.613 42.059 0.140 0.000 1.123 255 L HN 0.112 nan 8.230 nan 0.000 0.505 256 P HA 0.113 nan 4.420 nan 0.000 0.274 256 P C -0.772 176.639 177.300 0.184 0.000 1.256 256 P CA -0.643 62.526 63.100 0.115 0.000 0.795 256 P CB 0.671 32.413 31.700 0.071 0.000 1.038 257 D N -0.021 120.450 120.400 0.119 0.000 2.344 257 D HA 0.365 5.005 4.640 0.000 0.000 0.244 257 D C 0.155 176.496 176.300 0.068 0.000 1.134 257 D CA 0.323 54.407 54.000 0.140 0.000 0.930 257 D CB 0.366 41.207 40.800 0.069 0.000 1.175 257 D HN 0.235 nan 8.370 nan 0.000 0.437 258 I N 0.829 121.426 120.570 0.045 0.000 2.466 258 I HA 0.194 4.364 4.170 0.000 0.000 0.289 258 I C -0.369 175.610 176.117 -0.230 0.000 1.026 258 I CA -0.475 60.721 61.300 -0.174 0.000 1.078 258 I CB 1.712 39.540 38.000 -0.287 0.000 1.249 258 I HN 0.044 nan 8.210 nan 0.000 0.429 259 S N 5.200 120.661 115.700 -0.399 0.000 2.532 259 S HA 0.707 5.177 4.470 0.000 0.000 0.301 259 S C -0.900 173.312 174.600 -0.646 0.000 1.083 259 S CA -0.506 57.507 58.200 -0.310 0.000 1.025 259 S CB 1.413 64.520 63.200 -0.155 0.000 1.056 259 S HN 0.280 nan 8.310 nan 0.000 0.494 260 F N 1.263 121.236 119.950 0.038 0.000 2.477 260 F HA 0.320 4.847 4.527 0.000 0.000 0.335 260 F C 0.377 176.239 175.800 0.104 0.000 1.130 260 F CA -0.659 57.321 58.000 -0.032 0.000 0.948 260 F CB 1.087 40.024 39.000 -0.105 0.000 1.154 260 F HN 0.650 nan 8.300 nan 0.000 0.439 261 H N 4.792 123.891 119.070 0.049 0.000 2.820 261 H HA 0.440 4.996 4.556 0.000 0.000 0.278 261 H C -1.316 174.062 175.328 0.083 0.000 1.142 261 H CA -0.751 55.332 56.048 0.058 0.000 1.346 261 H CB 0.497 30.251 29.762 -0.012 0.000 1.438 261 H HN 0.342 nan 8.280 nan 0.000 0.473 262 L N 5.285 126.748 121.223 0.399 0.000 2.343 262 L HA 0.292 4.632 4.340 0.000 0.000 0.278 262 L C 1.066 178.111 176.870 0.292 0.000 0.996 262 L CA 0.586 55.562 54.840 0.227 0.000 0.831 262 L CB 0.773 42.890 42.059 0.096 0.000 1.232 262 L HN 1.068 nan 8.230 nan 0.000 0.413 263 G N 3.608 112.487 108.800 0.131 0.000 2.611 263 G HA2 -0.320 3.640 3.960 0.000 0.000 0.301 263 G HA3 -0.320 3.640 3.960 0.000 0.000 0.301 263 G C 0.854 175.859 174.900 0.174 0.000 1.233 263 G CA 0.371 45.553 45.100 0.136 0.000 0.993 263 G HN 0.997 nan 8.290 nan 0.000 0.553 264 G N -0.113 108.797 108.800 0.183 0.000 2.712 264 G HA2 0.342 4.303 3.960 0.000 0.000 0.212 264 G HA3 0.342 4.303 3.960 0.000 0.000 0.212 264 G C 0.779 175.729 174.900 0.084 0.000 1.142 264 G CA 1.551 46.738 45.100 0.145 0.000 0.789 264 G HN 0.572 nan 8.290 nan 0.000 0.535 265 K N 0.486 120.931 120.400 0.076 0.000 2.238 265 K HA 0.486 4.806 4.320 0.000 0.000 0.239 265 K C -0.706 175.793 176.600 -0.168 0.000 0.987 265 K CA -0.633 55.545 56.287 -0.182 0.000 0.857 265 K CB 1.664 33.857 32.500 -0.512 0.000 1.154 265 K HN -0.077 nan 8.250 nan 0.000 0.439 266 E N 1.450 121.419 120.200 -0.384 0.000 2.156 266 E HA 0.232 4.582 4.350 0.000 0.000 0.279 266 E C -0.936 175.391 176.600 -0.454 0.000 0.965 266 E CA -0.507 55.723 56.400 -0.284 0.000 0.789 266 E CB 0.925 30.462 29.700 -0.270 0.000 1.098 266 E HN 0.330 nan 8.360 nan 0.000 0.397 267 Y N 1.121 121.389 120.300 -0.053 0.000 2.417 267 Y HA 0.210 4.760 4.550 0.000 0.000 0.336 267 Y C 0.413 176.433 175.900 0.201 0.000 0.961 267 Y CA -0.431 57.610 58.100 -0.100 0.000 1.215 267 Y CB 1.290 39.608 38.460 -0.237 0.000 1.120 267 Y HN 0.105 nan 8.280 nan 0.000 0.499 268 T N 5.367 120.086 114.554 0.275 0.000 2.795 268 T HA 0.611 4.961 4.350 0.000 0.000 0.282 268 T C -0.303 174.568 174.700 0.286 0.000 0.980 268 T CA -0.643 61.598 62.100 0.235 0.000 1.012 268 T CB 0.613 69.538 68.868 0.095 0.000 0.936 268 T HN 0.356 nan 8.240 nan 0.000 0.457 269 L N 3.210 124.604 121.223 0.283 0.000 2.365 269 L HA 0.576 4.916 4.340 0.000 0.000 0.273 269 L C 0.939 177.968 176.870 0.266 0.000 1.000 269 L CA -1.066 53.941 54.840 0.278 0.000 0.819 269 L CB 2.090 44.396 42.059 0.411 0.000 1.284 269 L HN 0.728 nan 8.230 nan 0.000 0.418 270 T N -2.519 112.135 114.554 0.165 0.000 2.897 270 T HA 0.179 4.529 4.350 0.000 0.000 0.278 270 T C 1.252 175.926 174.700 -0.042 0.000 0.981 270 T CA -0.086 62.072 62.100 0.097 0.000 0.973 270 T CB 1.517 70.395 68.868 0.016 0.000 1.092 270 T HN 0.678 nan 8.240 nan 0.000 0.543 271 S N 0.647 116.210 115.700 -0.229 0.000 2.383 271 S HA -0.142 4.328 4.470 0.000 0.000 0.229 271 S C 2.393 176.651 174.600 -0.570 0.000 1.030 271 S CA 0.850 58.599 58.200 -0.751 0.000 1.002 271 S CB -1.330 61.638 63.200 -0.385 0.000 0.829 271 S HN 1.063 nan 8.310 nan 0.000 0.467 272 A N 2.225 124.890 122.820 -0.258 0.000 1.978 272 A HA -0.138 4.182 4.320 0.000 0.000 0.220 272 A C 1.903 179.384 177.584 -0.172 0.000 1.170 272 A CA 1.675 53.611 52.037 -0.170 0.000 0.636 272 A CB -0.662 18.288 19.000 -0.083 0.000 0.810 272 A HN 0.541 nan 8.150 nan 0.000 0.448 273 D N -1.760 118.558 120.400 -0.136 0.000 2.234 273 D HA -0.045 4.595 4.640 0.000 0.000 0.205 273 D C 1.272 177.573 176.300 0.002 0.000 0.962 273 D CA 1.541 55.513 54.000 -0.047 0.000 0.855 273 D CB -0.113 40.717 40.800 0.051 0.000 0.951 273 D HN 0.852 nan 8.370 nan 0.000 0.500 274 Y N -1.367 118.914 120.300 -0.031 0.000 2.500 274 Y HA 0.426 4.976 4.550 0.000 0.000 0.246 274 Y C 0.091 175.952 175.900 -0.065 0.000 1.146 274 Y CA -0.565 57.525 58.100 -0.016 0.000 1.230 274 Y CB 0.128 38.650 38.460 0.102 0.000 1.214 274 Y HN -0.366 nan 8.280 nan 0.000 0.526 275 V N 2.015 121.753 119.914 -0.294 0.000 2.483 275 V HA 0.225 4.345 4.120 0.000 0.000 0.295 275 V C -0.807 175.174 176.094 -0.188 0.000 1.035 275 V CA -0.670 61.537 62.300 -0.155 0.000 0.896 275 V CB 1.128 32.834 31.823 -0.195 0.000 0.986 275 V HN 0.149 nan 8.190 nan 0.000 0.447 276 F N 2.951 122.922 119.950 0.036 0.000 2.567 276 F HA 0.284 4.811 4.527 0.000 0.000 0.352 276 F C 0.956 176.733 175.800 -0.038 0.000 1.229 276 F CA -0.187 57.825 58.000 0.019 0.000 1.228 276 F CB 0.608 39.639 39.000 0.052 0.000 1.568 276 F HN 0.465 nan 8.300 nan 0.000 0.634 277 Q N 2.153 121.958 119.800 0.009 0.000 2.815 277 Q HA 0.042 4.382 4.340 0.000 0.000 0.235 277 Q C 0.723 176.625 176.000 -0.163 0.000 1.354 277 Q CA 0.382 56.120 55.803 -0.107 0.000 0.953 277 Q CB -0.132 28.515 28.738 -0.151 0.000 1.613 277 Q HN 0.574 nan 8.270 nan 0.000 0.572 278 E N -0.229 119.915 120.200 -0.094 0.000 2.489 278 E HA 0.100 4.451 4.350 0.000 0.000 0.193 278 E C -0.166 176.338 176.600 -0.161 0.000 1.057 278 E CA 0.100 56.444 56.400 -0.093 0.000 0.866 278 E CB 0.576 30.265 29.700 -0.018 0.000 0.916 278 E HN 0.401 nan 8.360 nan 0.000 0.500 279 S N -1.207 114.332 115.700 -0.267 0.000 2.615 279 S HA 0.298 4.768 4.470 0.000 0.000 0.268 279 S C -1.902 172.474 174.600 -0.374 0.000 1.146 279 S CA -0.752 57.302 58.200 -0.244 0.000 0.818 279 S CB 0.306 63.459 63.200 -0.078 0.000 1.111 279 S HN 0.139 nan 8.310 nan 0.000 0.465 280 Y N 1.714 122.025 120.300 0.018 0.000 2.525 280 Y HA 0.442 4.992 4.550 0.000 0.000 0.365 280 Y C -0.087 175.821 175.900 0.014 0.000 0.929 280 Y CA -0.598 57.510 58.100 0.014 0.000 1.196 280 Y CB 0.580 39.045 38.460 0.009 0.000 1.232 280 Y HN 0.370 nan 8.280 nan 0.000 0.613 281 L N 0.987 122.221 121.223 0.018 0.000 2.416 281 L HA 0.168 4.508 4.340 0.000 0.000 0.272 281 L C -0.162 176.728 176.870 0.033 0.000 1.161 281 L CA -0.079 54.777 54.840 0.026 0.000 0.845 281 L CB 0.473 42.544 42.059 0.020 0.000 1.119 281 L HN 0.422 nan 8.230 nan 0.000 0.464 282 c N 2.372 121.003 118.600 0.052 0.000 2.298 282 c HA 0.362 4.933 4.570 0.000 0.000 0.323 282 c C 0.825 174.988 174.090 0.122 0.000 1.284 282 c CA -0.539 55.836 56.329 0.078 0.000 1.577 282 c CB 1.241 43.790 42.510 0.065 0.000 2.249 282 c HN 0.760 nan 8.230 nan 0.000 0.497 283 T N 3.958 118.603 114.554 0.152 0.000 2.899 283 T HA 0.521 4.872 4.350 0.000 0.000 0.295 283 T C -0.343 174.572 174.700 0.358 0.000 1.033 283 T CA -0.173 62.040 62.100 0.189 0.000 1.084 283 T CB 0.201 69.125 68.868 0.093 0.000 0.979 283 T HN 0.512 nan 8.240 nan 0.000 0.532 284 L N 3.303 124.709 121.223 0.306 0.000 2.322 284 L HA 0.584 4.924 4.340 0.000 0.000 0.279 284 L C 1.132 178.245 176.870 0.406 0.000 1.036 284 L CA -1.135 53.921 54.840 0.359 0.000 0.807 284 L CB 1.342 43.583 42.059 0.303 0.000 1.226 284 L HN 0.779 nan 8.230 nan 0.000 0.433 285 A N 4.534 127.621 122.820 0.445 0.000 2.416 285 A HA 0.435 4.756 4.320 0.000 0.000 0.252 285 A C 0.283 178.152 177.584 0.475 0.000 1.353 285 A CA 0.189 52.555 52.037 0.548 0.000 0.996 285 A CB -0.832 18.402 19.000 0.391 0.000 0.961 285 A HN 0.561 nan 8.150 nan 0.000 0.523 286 I N -0.430 120.362 120.570 0.371 0.000 2.533 286 I HA 0.396 4.566 4.170 0.000 0.000 0.290 286 I C -0.365 175.948 176.117 0.327 0.000 1.056 286 I CA -0.472 61.027 61.300 0.332 0.000 1.057 286 I CB 1.789 39.903 38.000 0.190 0.000 1.240 286 I HN 0.305 nan 8.210 nan 0.000 0.423 287 H N 2.943 122.081 119.070 0.113 0.000 2.906 287 H HA 0.735 5.292 4.556 0.000 0.000 0.337 287 H C -0.768 174.617 175.328 0.096 0.000 1.257 287 H CA -1.114 55.005 56.048 0.118 0.000 1.192 287 H CB 2.487 32.320 29.762 0.118 0.000 1.912 287 H HN 0.629 nan 8.280 nan 0.000 0.573 288 A N 1.507 124.479 122.820 0.253 0.000 2.304 288 A HA 0.591 4.911 4.320 0.000 0.000 0.323 288 A C -0.655 177.012 177.584 0.139 0.000 1.195 288 A CA -0.472 51.638 52.037 0.121 0.000 0.826 288 A CB 0.732 19.813 19.000 0.136 0.000 1.184 288 A HN 0.614 nan 8.150 nan 0.000 0.496 289 M N 2.777 122.412 119.600 0.059 0.000 2.255 289 M HA 0.247 4.727 4.480 0.000 0.000 0.275 289 M C -2.122 174.187 176.300 0.016 0.000 1.050 289 M CA -0.395 54.950 55.300 0.074 0.000 0.978 289 M CB 1.758 34.423 32.600 0.108 0.000 1.761 289 M HN 0.662 nan 8.290 nan 0.000 0.479 290 D N 5.775 126.190 120.400 0.025 0.000 2.412 290 D HA 0.379 5.019 4.640 0.000 0.000 0.224 290 D C -0.725 175.590 176.300 0.026 0.000 1.093 290 D CA -0.075 53.929 54.000 0.006 0.000 0.850 290 D CB 1.241 42.045 40.800 0.006 0.000 1.046 290 D HN 0.443 nan 8.370 nan 0.000 0.507 291 I N 5.018 125.601 120.570 0.023 0.000 2.342 291 I HA 0.175 4.345 4.170 0.000 0.000 0.291 291 I C -1.841 174.293 176.117 0.029 0.000 1.010 291 I CA -1.718 59.605 61.300 0.039 0.000 1.308 291 I CB 1.221 39.252 38.000 0.052 0.000 1.400 291 I HN 0.089 nan 8.210 nan 0.000 0.488 292 P HA 0.333 nan 4.420 nan 0.000 0.276 292 P C -2.746 174.567 177.300 0.022 0.000 1.252 292 P CA -1.751 61.362 63.100 0.023 0.000 0.802 292 P CB 0.148 31.861 31.700 0.022 0.000 1.035 293 P HA 0.088 nan 4.420 nan 0.000 0.271 293 P C -1.357 175.950 177.300 0.012 0.000 1.233 293 P CA -0.688 62.420 63.100 0.015 0.000 0.789 293 P CB -0.666 31.041 31.700 0.010 0.000 0.951 294 P HA -0.027 nan 4.420 nan 0.000 0.240 294 P C 0.844 178.153 177.300 0.015 0.000 1.190 294 P CA 1.031 64.136 63.100 0.008 0.000 0.781 294 P CB -0.023 31.677 31.700 0.000 0.000 0.931 295 T N -0.503 114.065 114.554 0.023 0.000 2.770 295 T HA 0.048 4.399 4.350 0.000 0.000 0.263 295 T C 1.311 176.036 174.700 0.042 0.000 1.039 295 T CA 1.474 63.595 62.100 0.036 0.000 1.142 295 T CB -0.658 68.240 68.868 0.050 0.000 0.868 295 T HN 0.204 nan 8.240 nan 0.000 0.435 296 G N 1.578 110.401 108.800 0.038 0.000 2.535 296 G HA2 0.520 4.480 3.960 0.000 0.000 0.303 296 G HA3 0.520 4.480 3.960 0.000 0.000 0.303 296 G C -2.850 172.067 174.900 0.027 0.000 1.237 296 G CA -1.433 43.689 45.100 0.036 0.000 0.986 296 G HN 0.097 nan 8.290 nan 0.000 0.494 297 P HA 0.345 nan 4.420 nan 0.000 0.271 297 P C -0.256 177.064 177.300 0.034 0.000 1.218 297 P CA 0.223 63.330 63.100 0.012 0.000 0.780 297 P CB 1.417 33.117 31.700 -0.000 0.000 0.901 298 T N 1.475 116.042 114.554 0.021 0.000 2.886 298 T HA 0.405 4.755 4.350 0.000 0.000 0.330 298 T C -1.746 172.996 174.700 0.070 0.000 1.488 298 T CA -0.580 61.573 62.100 0.089 0.000 1.054 298 T CB 0.176 69.109 68.868 0.107 0.000 1.348 298 T HN 0.100 nan 8.240 nan 0.000 0.489 299 W N 2.061 123.382 121.300 0.034 0.000 2.215 299 W HA 0.681 5.341 4.660 0.000 0.000 0.342 299 W C 0.321 176.842 176.519 0.002 0.000 1.237 299 W CA -0.171 57.191 57.345 0.028 0.000 1.283 299 W CB 0.865 30.336 29.460 0.019 0.000 1.131 299 W HN 0.839 nan 8.180 nan 0.000 0.606 300 A N 2.927 125.892 122.820 0.242 0.000 2.353 300 A HA 0.689 5.010 4.320 0.000 0.000 0.299 300 A C -1.467 176.155 177.584 0.064 0.000 1.089 300 A CA -0.787 51.327 52.037 0.128 0.000 0.736 300 A CB 0.546 19.615 19.000 0.115 0.000 1.195 300 A HN 0.620 nan 8.150 nan 0.000 0.447 301 L N 3.824 125.012 121.223 -0.057 0.000 2.259 301 L HA 0.522 4.862 4.340 0.000 0.000 0.288 301 L C 1.008 177.865 176.870 -0.023 0.000 1.051 301 L CA -0.281 54.444 54.840 -0.193 0.000 0.824 301 L CB 1.027 42.726 42.059 -0.600 0.000 1.206 301 L HN 0.882 nan 8.230 nan 0.000 0.429 302 G N 1.206 110.040 108.800 0.057 0.000 2.782 302 G HA2 0.447 4.407 3.960 0.000 0.000 0.201 302 G HA3 0.447 4.407 3.960 0.000 0.000 0.201 302 G C 0.982 175.961 174.900 0.133 0.000 1.374 302 G CA 0.233 45.383 45.100 0.083 0.000 1.039 302 G HN 0.582 nan 8.290 nan 0.000 0.576 303 A N -1.113 121.792 122.820 0.143 0.000 1.986 303 A HA -0.050 4.270 4.320 0.000 0.000 0.220 303 A C 2.389 180.071 177.584 0.164 0.000 1.171 303 A CA 2.712 54.861 52.037 0.188 0.000 0.640 303 A CB -1.149 17.949 19.000 0.163 0.000 0.811 303 A HN 0.525 nan 8.150 nan 0.000 0.451 304 T N -1.256 113.410 114.554 0.186 0.000 2.759 304 T HA -0.141 4.209 4.350 0.000 0.000 0.269 304 T C 1.593 176.394 174.700 0.169 0.000 1.042 304 T CA 1.607 63.823 62.100 0.193 0.000 1.140 304 T CB -0.336 68.696 68.868 0.274 0.000 0.864 304 T HN 0.523 nan 8.240 nan 0.000 0.455 305 F N 1.105 121.066 119.950 0.018 0.000 2.118 305 F HA 0.176 4.703 4.527 0.000 0.000 0.293 305 F C 1.994 177.804 175.800 0.017 0.000 1.102 305 F CA 0.731 58.725 58.000 -0.010 0.000 1.247 305 F CB -0.179 38.719 39.000 -0.169 0.000 1.017 305 F HN 0.003 nan 8.300 nan 0.000 0.475 306 I N 0.159 120.824 120.570 0.160 0.000 2.335 306 I HA -0.307 3.863 4.170 0.000 0.000 0.251 306 I C 2.408 178.474 176.117 -0.086 0.000 1.129 306 I CA 1.145 62.456 61.300 0.019 0.000 1.402 306 I CB -0.525 37.396 38.000 -0.132 0.000 1.069 306 I HN 0.127 nan 8.210 nan 0.000 0.424 307 R N 0.701 121.161 120.500 -0.066 0.000 2.096 307 R HA -0.188 4.152 4.340 0.000 0.000 0.235 307 R C 2.298 178.493 176.300 -0.175 0.000 1.127 307 R CA 1.333 57.377 56.100 -0.093 0.000 0.968 307 R CB -0.129 30.151 30.300 -0.035 0.000 0.861 307 R HN 0.317 nan 8.270 nan 0.000 0.440 308 K N -0.553 119.635 120.400 -0.353 0.000 2.211 308 K HA 0.029 4.349 4.320 0.000 0.000 0.201 308 K C -0.434 175.642 176.600 -0.873 0.000 1.052 308 K CA 0.519 56.403 56.287 -0.673 0.000 0.973 308 K CB 0.426 32.328 32.500 -0.997 0.000 0.766 308 K HN -0.066 nan 8.250 nan 0.000 0.466 309 F N 0.817 120.657 119.950 -0.183 0.000 2.434 309 F HA 0.205 4.732 4.527 0.000 0.000 0.355 309 F C -0.437 175.447 175.800 0.140 0.000 1.115 309 F CA -1.368 56.597 58.000 -0.058 0.000 1.010 309 F CB 0.665 39.468 39.000 -0.330 0.000 1.234 309 F HN -0.095 nan 8.300 nan 0.000 0.439 310 Y N 2.882 123.337 120.300 0.258 0.000 2.810 310 Y HA 0.130 4.680 4.550 0.000 0.000 0.332 310 Y C 0.227 176.296 175.900 0.281 0.000 1.243 310 Y CA 0.480 58.736 58.100 0.260 0.000 1.537 310 Y CB 0.405 39.023 38.460 0.263 0.000 1.265 310 Y HN 0.536 nan 8.280 nan 0.000 0.572 311 T N 7.255 121.756 114.554 -0.089 0.000 2.824 311 T HA 0.237 4.588 4.350 0.000 0.000 0.282 311 T C -1.042 173.359 174.700 -0.497 0.000 0.993 311 T CA -0.885 61.068 62.100 -0.245 0.000 0.967 311 T CB 1.160 69.831 68.868 -0.327 0.000 0.960 311 T HN 0.636 nan 8.240 nan 0.000 0.441 312 E N 2.564 122.356 120.200 -0.680 0.000 2.171 312 E HA 0.434 4.784 4.350 0.000 0.000 0.271 312 E C -1.352 174.643 176.600 -1.009 0.000 0.916 312 E CA -0.745 55.248 56.400 -0.678 0.000 0.774 312 E CB 0.822 30.068 29.700 -0.756 0.000 1.128 312 E HN 0.449 nan 8.360 nan 0.000 0.403 313 F N 3.110 122.558 119.950 -0.837 0.000 2.332 313 F HA 0.191 4.718 4.527 0.000 0.000 0.368 313 F C 0.261 175.571 175.800 -0.816 0.000 1.110 313 F CA -0.811 56.444 58.000 -1.240 0.000 1.087 313 F CB 1.023 38.621 39.000 -2.336 0.000 1.235 313 F HN 0.305 nan 8.300 nan 0.000 0.470 314 D N 3.601 123.897 120.400 -0.173 0.000 2.456 314 D HA 0.222 4.862 4.640 0.000 0.000 0.219 314 D C 1.169 177.635 176.300 0.277 0.000 1.126 314 D CA -0.094 53.914 54.000 0.015 0.000 0.890 314 D CB 0.625 41.398 40.800 -0.044 0.000 1.025 314 D HN 0.497 nan 8.370 nan 0.000 0.511 315 R N 2.095 122.780 120.500 0.309 0.000 2.090 315 R HA 0.016 4.357 4.340 0.000 0.000 0.228 315 R C 2.066 178.504 176.300 0.230 0.000 1.110 315 R CA 0.358 56.675 56.100 0.361 0.000 0.973 315 R CB 0.186 30.708 30.300 0.370 0.000 0.869 315 R HN 0.258 nan 8.270 nan 0.000 0.440 316 R N 0.954 121.551 120.500 0.162 0.000 2.096 316 R HA -0.099 4.241 4.340 0.000 0.000 0.240 316 R C 0.620 176.951 176.300 0.051 0.000 1.139 316 R CA 1.504 57.660 56.100 0.094 0.000 0.952 316 R CB -0.183 30.153 30.300 0.060 0.000 0.854 316 R HN 0.287 nan 8.270 nan 0.000 0.436 317 N N 0.829 119.547 118.700 0.029 0.000 2.204 317 N HA 0.010 4.750 4.740 0.000 0.000 0.219 317 N C -0.576 174.938 175.510 0.007 0.000 1.151 317 N CA -0.146 52.895 53.050 -0.014 0.000 0.867 317 N CB 0.179 38.610 38.487 -0.092 0.000 1.043 317 N HN 0.117 nan 8.380 nan 0.000 0.516 318 N N 1.932 120.673 118.700 0.069 0.000 2.686 318 N HA -0.215 4.525 4.740 0.000 0.000 0.261 318 N C -0.386 175.175 175.510 0.084 0.000 1.001 318 N CA 0.948 54.040 53.050 0.070 0.000 0.764 318 N CB -0.697 37.764 38.487 -0.044 0.000 0.898 318 N HN 0.628 nan 8.380 nan 0.000 0.544 319 R N -1.203 119.385 120.500 0.147 0.000 2.781 319 R HA 0.773 5.113 4.340 0.000 0.000 0.269 319 R C -0.961 175.407 176.300 0.113 0.000 1.025 319 R CA -0.924 55.243 56.100 0.112 0.000 0.914 319 R CB 1.383 31.706 30.300 0.038 0.000 1.236 319 R HN 0.023 nan 8.270 nan 0.000 0.465 320 I N 0.379 120.934 120.570 -0.024 0.000 2.509 320 I HA 0.529 4.700 4.170 0.000 0.000 0.293 320 I C -0.257 175.559 176.117 -0.502 0.000 1.020 320 I CA -1.004 60.062 61.300 -0.390 0.000 1.088 320 I CB 2.478 40.150 38.000 -0.545 0.000 1.267 320 I HN 0.878 nan 8.210 nan 0.000 0.430 321 G N 5.137 113.477 108.800 -0.766 0.000 2.461 321 G HA2 0.729 4.689 3.960 0.000 0.000 0.323 321 G HA3 0.729 4.689 3.960 0.000 0.000 0.323 321 G C -1.384 173.080 174.900 -0.727 0.000 1.229 321 G CA -0.316 44.209 45.100 -0.958 0.000 0.941 321 G HN 0.361 nan 8.290 nan 0.000 0.477 322 F N 0.871 120.799 119.950 -0.038 0.000 2.508 322 F HA 0.734 5.261 4.527 0.000 0.000 0.325 322 F C 0.532 176.479 175.800 0.245 0.000 1.090 322 F CA -0.644 57.444 58.000 0.147 0.000 0.945 322 F CB 2.770 41.776 39.000 0.011 0.000 1.156 322 F HN 0.674 nan 8.300 nan 0.000 0.463 323 A N 2.316 125.367 122.820 0.385 0.000 2.515 323 A HA 0.698 5.018 4.320 0.000 0.000 0.296 323 A C -1.766 176.007 177.584 0.316 0.000 1.094 323 A CA -0.826 51.239 52.037 0.047 0.000 0.718 323 A CB 1.484 19.952 19.000 -0.888 0.000 1.307 323 A HN 0.710 nan 8.150 nan 0.000 0.408 324 L N 1.957 123.339 121.223 0.266 0.000 2.500 324 L HA 0.505 4.846 4.340 0.000 0.000 0.272 324 L C 0.777 177.746 176.870 0.165 0.000 1.149 324 L CA 0.554 55.528 54.840 0.222 0.000 0.897 324 L CB 0.117 42.260 42.059 0.139 0.000 1.178 324 L HN 0.921 nan 8.230 nan 0.000 0.473 325 A N 6.930 129.840 122.820 0.151 0.000 2.407 325 A HA 0.609 4.930 4.320 0.000 0.000 0.248 325 A C 0.239 177.921 177.584 0.163 0.000 1.082 325 A CA -0.226 51.964 52.037 0.256 0.000 0.785 325 A CB 0.230 19.418 19.000 0.313 0.000 1.020 325 A HN 0.900 nan 8.150 nan 0.000 0.489 326 R N 0.000 120.612 120.500 0.187 0.000 2.786 326 R HA 0.000 4.340 4.340 0.000 0.000 0.208 326 R CA 0.000 56.162 56.100 0.103 0.000 0.921 326 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535