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 1t3z_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKPLDGINVL DFTHVQAGPA CTQMMGFLGA NVIKIERRGS GDMTRGWLQD DATA SEQUENCE KPNVDSLYFT MFNCNKRSIE LDMKTPEGKE LLEQMIKKAD VMVENFGPGA DATA SEQUENCE LDRMGFTWEY IQELNPRVIL ASVKGYAEGH ANEHLKVYEN VAQCSGGAAA DATA SEQUENCE TTGFWDGPPT VSGAALGSSN SGMHLMIGIL AALEIRHKTG RGQKVAVAMQ DATA SEQUENCE DAVLNLVRIK LRDQQRLERT GILAEYPQAQ PNFAFDRDGN PLSFDNITSV DATA SEQUENCE PRGGNAGGGG QPGWMLKCKG WETDADSYVY FTIAANMWPQ ICDMIDKPEW DATA SEQUENCE KDDPAYNTFE GRVDKLMDIF SFIETKFADK DKFEVTEWAA QYGIPCGPVM DATA SEQUENCE SMKELAHDPS LQKVGTVVEV VDEIRGNHLT VGAPFKFSGF QPEITRAPLL DATA SEQUENCE GEHTDEVLKE LGLDDAKIKE LHAKQVV 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.643 174.700 -0.095 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 2 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 3 K N 1.262 121.454 120.400 -0.347 0.000 2.212 3 K HA 0.127 4.442 4.320 -0.008 0.000 0.388 3 K C -2.883 173.400 176.600 -0.529 0.000 1.624 3 K CA -0.402 55.519 56.287 -0.610 0.000 1.232 3 K CB 1.533 33.881 32.500 -0.254 0.000 1.420 3 K HN 0.089 nan 8.250 nan 0.000 0.461 4 P HA -0.146 nan 4.420 nan 0.000 0.216 4 P C 0.559 177.705 177.300 -0.257 0.000 1.153 4 P CA 1.179 64.015 63.100 -0.439 0.000 0.858 4 P CB 0.298 31.693 31.700 -0.508 0.000 0.789 5 L N -2.072 119.010 121.223 -0.236 0.000 3.014 5 L HA 0.250 4.585 4.340 -0.008 0.000 0.263 5 L C 0.357 177.167 176.870 -0.099 0.000 1.207 5 L CA -0.558 54.203 54.840 -0.131 0.000 1.017 5 L CB -0.373 41.626 42.059 -0.101 0.000 1.360 5 L HN -0.123 nan 8.230 nan 0.000 0.560 6 D N 1.265 121.594 120.400 -0.118 0.000 2.586 6 D HA 0.169 4.804 4.640 -0.008 0.000 0.234 6 D C 1.428 177.697 176.300 -0.052 0.000 1.132 6 D CA 1.862 55.817 54.000 -0.075 0.000 0.860 6 D CB 0.686 41.436 40.800 -0.083 0.000 1.159 6 D HN 0.368 nan 8.370 nan 0.000 0.490 7 G N 3.414 112.193 108.800 -0.035 0.000 2.179 7 G HA2 -0.222 3.734 3.960 -0.008 0.000 0.260 7 G HA3 -0.222 3.734 3.960 -0.008 0.000 0.260 7 G C 0.344 175.228 174.900 -0.028 0.000 0.977 7 G CA 0.124 45.208 45.100 -0.026 0.000 0.641 7 G HN 0.535 nan 8.290 nan 0.000 0.533 8 I N 1.541 122.090 120.570 -0.034 0.000 2.352 8 I HA 0.266 4.431 4.170 -0.008 0.000 0.290 8 I C 0.131 176.230 176.117 -0.030 0.000 1.036 8 I CA -0.576 60.704 61.300 -0.034 0.000 1.336 8 I CB 0.652 38.628 38.000 -0.041 0.000 1.407 8 I HN 0.119 nan 8.210 nan 0.000 0.497 9 N N 5.141 123.825 118.700 -0.027 0.000 2.425 9 N HA 0.428 5.163 4.740 -0.008 0.000 0.268 9 N C -0.892 174.601 175.510 -0.029 0.000 0.991 9 N CA -0.366 52.668 53.050 -0.027 0.000 0.931 9 N CB 2.049 40.523 38.487 -0.023 0.000 1.130 9 N HN 0.260 nan 8.380 nan 0.000 0.493 10 V N 3.132 123.023 119.914 -0.038 0.000 2.357 10 V HA 0.284 4.399 4.120 -0.008 0.000 0.284 10 V C -0.532 175.518 176.094 -0.073 0.000 1.018 10 V CA -0.759 61.516 62.300 -0.043 0.000 0.841 10 V CB 1.268 33.065 31.823 -0.044 0.000 0.991 10 V HN 0.479 nan 8.190 nan 0.000 0.437 11 L N 4.760 125.936 121.223 -0.077 0.000 2.268 11 L HA 0.547 4.882 4.340 -0.008 0.000 0.289 11 L C -0.303 176.433 176.870 -0.224 0.000 1.064 11 L CA 0.262 54.994 54.840 -0.180 0.000 0.824 11 L CB 0.813 42.784 42.059 -0.147 0.000 1.202 11 L HN 0.687 nan 8.230 nan 0.000 0.433 12 D N 3.941 124.163 120.400 -0.296 0.000 2.460 12 D HA 0.185 4.820 4.640 -0.008 0.000 0.232 12 D C 0.096 176.232 176.300 -0.272 0.000 1.079 12 D CA -0.198 53.691 54.000 -0.186 0.000 0.864 12 D CB 0.321 41.051 40.800 -0.117 0.000 1.048 12 D HN 0.388 nan 8.370 nan 0.000 0.523 13 F N 1.148 121.019 119.950 -0.131 0.000 2.773 13 F HA 0.094 4.616 4.527 -0.008 0.000 0.304 13 F C 1.574 177.187 175.800 -0.313 0.000 1.129 13 F CA -0.222 57.656 58.000 -0.203 0.000 1.378 13 F CB -0.233 38.563 39.000 -0.339 0.000 1.095 13 F HN 0.180 nan 8.300 nan 0.000 0.565 14 T N -1.108 113.424 114.554 -0.037 0.000 2.828 14 T HA 0.352 4.698 4.350 -0.008 0.000 0.290 14 T C -0.252 174.509 174.700 0.101 0.000 1.019 14 T CA -0.430 61.650 62.100 -0.033 0.000 1.031 14 T CB 1.255 70.106 68.868 -0.028 0.000 1.001 14 T HN 0.348 nan 8.240 nan 0.000 0.531 15 H N -0.975 118.046 119.070 -0.081 0.000 2.966 15 H HA 0.656 5.207 4.556 -0.008 0.000 0.330 15 H C 0.473 175.761 175.328 -0.066 0.000 1.292 15 H CA -0.536 55.500 56.048 -0.019 0.000 1.127 15 H CB 0.357 30.164 29.762 0.077 0.000 1.863 15 H HN 0.722 nan 8.280 nan 0.000 0.543 16 V N -0.772 119.002 119.914 -0.235 0.000 0.689 16 V HA -0.422 3.693 4.120 -0.008 0.000 0.092 16 V C 1.680 177.466 176.094 -0.513 0.000 0.796 16 V CA 2.750 64.805 62.300 -0.409 0.000 3.102 16 V CB -1.879 29.767 31.823 -0.295 0.000 0.199 16 V HN 1.030 nan 8.190 nan 0.000 0.110 17 Q N -0.996 118.560 119.800 -0.407 0.000 2.619 17 Q HA 0.412 4.747 4.340 -0.008 0.000 0.230 17 Q C 1.983 177.853 176.000 -0.216 0.000 0.871 17 Q CA 0.996 56.507 55.803 -0.487 0.000 0.934 17 Q CB 0.426 28.910 28.738 -0.424 0.000 1.183 17 Q HN 0.934 nan 8.270 nan 0.000 0.631 18 A N 0.815 123.555 122.820 -0.133 0.000 1.851 18 A HA -0.102 4.213 4.320 -0.008 0.000 0.216 18 A C 2.136 179.699 177.584 -0.035 0.000 1.195 18 A CA 1.947 53.950 52.037 -0.056 0.000 0.622 18 A CB -1.489 17.474 19.000 -0.061 0.000 0.831 18 A HN 0.568 nan 8.150 nan 0.000 0.444 19 G N -0.293 108.472 108.800 -0.058 0.000 2.433 19 G HA2 -0.102 3.853 3.960 -0.008 0.000 0.216 19 G HA3 -0.102 3.853 3.960 -0.008 0.000 0.216 19 G C -0.314 174.569 174.900 -0.029 0.000 1.186 19 G CA 1.249 46.325 45.100 -0.041 0.000 0.779 19 G HN 0.497 nan 8.290 nan 0.000 0.543 20 P HA -0.017 nan 4.420 nan 0.000 0.218 20 P C 2.092 179.417 177.300 0.041 0.000 1.148 20 P CA 1.764 64.855 63.100 -0.014 0.000 0.822 20 P CB -0.072 31.605 31.700 -0.038 0.000 0.784 21 A N -1.103 121.793 122.820 0.127 0.000 1.933 21 A HA -0.242 4.073 4.320 -0.008 0.000 0.218 21 A C 2.454 180.038 177.584 -0.000 0.000 1.175 21 A CA 1.733 53.858 52.037 0.146 0.000 0.628 21 A CB -1.810 17.339 19.000 0.248 0.000 0.814 21 A HN 0.297 nan 8.150 nan 0.000 0.444 22 C N -0.100 119.203 119.300 0.005 0.000 2.436 22 C HA -0.119 4.336 4.460 -0.008 0.000 0.277 22 C C 3.244 178.204 174.990 -0.050 0.000 1.241 22 C CA 2.409 61.419 59.018 -0.012 0.000 1.721 22 C CB -1.377 26.361 27.740 -0.004 0.000 2.043 22 C HN 0.738 nan 8.230 nan 0.000 0.472 23 T N -1.109 113.410 114.554 -0.059 0.000 2.867 23 T HA -0.228 4.117 4.350 -0.008 0.000 0.268 23 T C 1.878 176.499 174.700 -0.132 0.000 1.057 23 T CA 1.813 63.868 62.100 -0.076 0.000 1.136 23 T CB -0.716 68.113 68.868 -0.064 0.000 0.874 23 T HN 0.812 nan 8.240 nan 0.000 0.466 24 Q N 0.029 119.711 119.800 -0.197 0.000 2.084 24 Q HA -0.119 4.216 4.340 -0.008 0.000 0.202 24 Q C 2.322 177.941 176.000 -0.635 0.000 0.978 24 Q CA 1.535 57.102 55.803 -0.394 0.000 0.844 24 Q CB -0.276 28.193 28.738 -0.450 0.000 0.898 24 Q HN 0.475 nan 8.270 nan 0.000 0.426 25 M N -0.077 119.256 119.600 -0.445 0.000 2.229 25 M HA -0.057 4.418 4.480 -0.008 0.000 0.264 25 M C 1.800 178.078 176.300 -0.036 0.000 1.063 25 M CA 1.526 56.658 55.300 -0.280 0.000 1.114 25 M CB -0.026 32.557 32.600 -0.027 0.000 1.387 25 M HN 0.291 nan 8.290 nan 0.000 0.420 26 M N -1.226 118.344 119.600 -0.050 0.000 2.159 26 M HA -0.079 4.396 4.480 -0.008 0.000 0.263 26 M C 2.118 178.426 176.300 0.013 0.000 1.063 26 M CA 1.632 56.925 55.300 -0.013 0.000 1.110 26 M CB -1.082 31.498 32.600 -0.033 0.000 1.374 26 M HN 0.483 nan 8.290 nan 0.000 0.411 27 G N 0.063 108.852 108.800 -0.018 0.000 2.442 27 G HA2 -0.197 3.758 3.960 -0.008 0.000 0.219 27 G HA3 -0.197 3.758 3.960 -0.008 0.000 0.219 27 G C 1.166 176.215 174.900 0.248 0.000 1.141 27 G CA 0.545 45.680 45.100 0.059 0.000 0.763 27 G HN 0.286 nan 8.290 nan 0.000 0.554 28 F N 0.719 120.714 119.950 0.075 0.000 2.269 28 F HA 0.147 4.669 4.527 -0.008 0.000 0.301 28 F C 2.341 178.277 175.800 0.226 0.000 1.082 28 F CA 0.080 58.157 58.000 0.128 0.000 1.360 28 F CB -0.554 38.530 39.000 0.139 0.000 1.041 28 F HN 0.074 nan 8.300 nan 0.000 0.512 29 L N -1.074 120.352 121.223 0.338 0.000 2.611 29 L HA 0.266 4.601 4.340 -0.008 0.000 0.229 29 L C 1.622 178.447 176.870 -0.074 0.000 1.137 29 L CA 0.726 55.642 54.840 0.126 0.000 0.901 29 L CB -0.613 41.437 42.059 -0.014 0.000 1.098 29 L HN 0.358 nan 8.230 nan 0.000 0.456 30 G N -0.315 108.514 108.800 0.047 0.000 2.201 30 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.212 30 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.212 30 G C 0.444 175.338 174.900 -0.010 0.000 0.994 30 G CA -0.157 44.943 45.100 0.000 0.000 0.644 30 G HN 0.433 nan 8.290 nan 0.000 0.508 31 A N 0.183 122.998 122.820 -0.010 0.000 2.466 31 A HA 0.505 4.820 4.320 -0.008 0.000 0.238 31 A C 0.601 178.180 177.584 -0.008 0.000 1.074 31 A CA 0.639 52.665 52.037 -0.019 0.000 0.774 31 A CB 0.141 19.126 19.000 -0.026 0.000 1.015 31 A HN 0.735 nan 8.150 nan 0.000 0.498 32 N N 2.020 120.710 118.700 -0.017 0.000 2.469 32 N HA 0.325 5.061 4.740 -0.008 0.000 0.239 32 N C -1.238 174.253 175.510 -0.033 0.000 1.053 32 N CA -0.331 52.709 53.050 -0.018 0.000 0.937 32 N CB 0.444 38.921 38.487 -0.015 0.000 1.163 32 N HN 0.291 nan 8.380 nan 0.000 0.509 33 V N 5.784 125.674 119.914 -0.040 0.000 2.347 33 V HA 0.366 4.481 4.120 -0.008 0.000 0.280 33 V C 0.306 176.353 176.094 -0.078 0.000 1.021 33 V CA -0.589 61.676 62.300 -0.059 0.000 0.847 33 V CB 1.068 32.856 31.823 -0.059 0.000 0.990 33 V HN 0.544 nan 8.190 nan 0.000 0.444 34 I N 5.100 125.615 120.570 -0.091 0.000 2.330 34 I HA 0.366 4.531 4.170 -0.008 0.000 0.286 34 I C 0.339 176.375 176.117 -0.135 0.000 1.025 34 I CA -0.297 60.941 61.300 -0.105 0.000 1.197 34 I CB 1.037 38.978 38.000 -0.098 0.000 1.358 34 I HN 0.487 nan 8.210 nan 0.000 0.467 35 K N 7.426 127.765 120.400 -0.102 0.000 2.285 35 K HA 0.450 4.765 4.320 -0.008 0.000 0.286 35 K C -0.575 175.975 176.600 -0.085 0.000 1.072 35 K CA -0.458 55.778 56.287 -0.085 0.000 0.913 35 K CB 0.639 33.135 32.500 -0.008 0.000 1.067 35 K HN 0.540 nan 8.250 nan 0.000 0.479 36 I N 4.618 125.092 120.570 -0.160 0.000 2.352 36 I HA 0.112 4.277 4.170 -0.008 0.000 0.290 36 I C 0.127 176.249 176.117 0.009 0.000 1.036 36 I CA -0.002 61.226 61.300 -0.120 0.000 1.336 36 I CB 0.997 38.825 38.000 -0.286 0.000 1.407 36 I HN 0.539 nan 8.210 nan 0.000 0.497 37 E N 5.824 126.051 120.200 0.046 0.000 2.312 37 E HA 0.496 4.841 4.350 -0.008 0.000 0.267 37 E C -0.912 175.733 176.600 0.076 0.000 0.894 37 E CA -1.189 55.260 56.400 0.081 0.000 0.773 37 E CB 1.847 31.591 29.700 0.073 0.000 1.241 37 E HN 0.437 nan 8.360 nan 0.000 0.432 38 R N 1.386 121.934 120.500 0.078 0.000 2.570 38 R HA 0.101 4.436 4.340 -0.008 0.000 0.277 38 R C 0.123 176.448 176.300 0.043 0.000 1.039 38 R CA 0.070 56.203 56.100 0.055 0.000 1.065 38 R CB 0.255 30.582 30.300 0.047 0.000 0.964 38 R HN 0.218 nan 8.270 nan 0.000 0.428 39 R N 1.359 121.883 120.500 0.039 0.000 2.585 39 R HA -0.018 4.317 4.340 -0.008 0.000 0.275 39 R C 1.245 177.561 176.300 0.027 0.000 1.018 39 R CA 1.146 57.268 56.100 0.036 0.000 1.072 39 R CB 0.309 30.632 30.300 0.039 0.000 0.953 39 R HN 0.983 nan 8.270 nan 0.000 0.419 40 G N 0.903 109.715 108.800 0.021 0.000 3.206 40 G HA2 -0.407 3.548 3.960 -0.008 0.000 0.217 40 G HA3 -0.407 3.548 3.960 -0.008 0.000 0.217 40 G C 0.898 175.801 174.900 0.004 0.000 1.350 40 G CA 0.521 45.628 45.100 0.012 0.000 0.836 40 G HN 0.646 nan 8.290 nan 0.000 0.548 41 S N 0.401 116.107 115.700 0.009 0.000 2.527 41 S HA 0.499 4.964 4.470 -0.008 0.000 0.227 41 S C 2.183 176.781 174.600 -0.002 0.000 1.059 41 S CA 1.370 59.573 58.200 0.006 0.000 0.919 41 S CB 0.368 63.580 63.200 0.021 0.000 0.805 41 S HN 2.655 nan 8.310 nan 0.000 0.500 42 G N 2.336 111.146 108.800 0.016 0.000 2.601 42 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.252 42 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.252 42 G C -0.673 174.267 174.900 0.066 0.000 1.294 42 G CA 0.031 45.146 45.100 0.024 0.000 0.912 42 G HN 0.559 nan 8.290 nan 0.000 0.574 43 D N 1.288 121.744 120.400 0.092 0.000 2.533 43 D HA 0.143 4.778 4.640 -0.008 0.000 0.236 43 D C 2.125 178.523 176.300 0.163 0.000 1.137 43 D CA 0.542 54.652 54.000 0.183 0.000 0.867 43 D CB 0.382 41.347 40.800 0.275 0.000 1.170 43 D HN 0.645 nan 8.370 nan 0.000 0.474 44 M N 2.141 121.882 119.600 0.235 0.000 2.435 44 M HA -0.174 4.301 4.480 -0.008 0.000 0.262 44 M C 1.448 177.943 176.300 0.325 0.000 1.065 44 M CA 1.725 57.177 55.300 0.252 0.000 1.076 44 M CB -0.718 32.058 32.600 0.294 0.000 1.403 44 M HN 0.317 nan 8.290 nan 0.000 0.454 45 T N -1.501 113.173 114.554 0.200 0.000 2.915 45 T HA -0.023 4.323 4.350 -0.008 0.000 0.269 45 T C 1.797 176.615 174.700 0.197 0.000 1.071 45 T CA 1.077 63.212 62.100 0.059 0.000 1.132 45 T CB -0.415 68.215 68.868 -0.397 0.000 0.878 45 T HN 0.551 nan 8.240 nan 0.000 0.479 46 R N 1.124 121.684 120.500 0.100 0.000 2.094 46 R HA -0.022 4.314 4.340 -0.008 0.000 0.239 46 R C 2.672 179.009 176.300 0.062 0.000 1.137 46 R CA 1.628 57.686 56.100 -0.070 0.000 0.943 46 R CB -0.747 29.373 30.300 -0.299 0.000 0.850 46 R HN 0.551 nan 8.270 nan 0.000 0.433 47 G N -0.946 107.919 108.800 0.109 0.000 3.233 47 G HA2 -0.106 3.849 3.960 -0.008 0.000 0.227 47 G HA3 -0.106 3.849 3.960 -0.008 0.000 0.227 47 G C -0.611 174.425 174.900 0.226 0.000 1.175 47 G CA -0.543 44.632 45.100 0.125 0.000 0.781 47 G HN 0.188 nan 8.290 nan 0.000 0.542 48 W N 1.284 122.627 121.300 0.071 0.000 2.308 48 W HA 0.528 5.183 4.660 -0.009 0.000 0.311 48 W C 0.066 176.668 176.519 0.138 0.000 1.088 48 W CA -1.710 55.699 57.345 0.107 0.000 1.309 48 W CB -0.378 29.162 29.460 0.132 0.000 1.229 48 W HN 0.027 nan 8.180 nan 0.000 0.427 49 L N 5.099 126.602 121.223 0.467 0.000 3.677 49 L HA -0.323 4.012 4.340 -0.008 0.000 0.464 49 L C 0.864 177.854 176.870 0.200 0.000 1.278 49 L CA 0.507 55.526 54.840 0.299 0.000 0.806 49 L CB -1.348 40.909 42.059 0.330 0.000 1.610 49 L HN 0.485 nan 8.230 nan 0.000 0.867 50 Q N 0.987 120.887 119.800 0.167 0.000 2.361 50 Q HA -0.002 4.334 4.340 -0.008 0.000 0.276 50 Q C 1.358 177.413 176.000 0.092 0.000 1.022 50 Q CA 0.622 56.498 55.803 0.121 0.000 0.898 50 Q CB 0.619 29.416 28.738 0.098 0.000 1.246 50 Q HN 0.455 nan 8.270 nan 0.000 0.410 51 D N 1.419 121.867 120.400 0.079 0.000 2.327 51 D HA -0.012 4.623 4.640 -0.008 0.000 0.205 51 D C -0.230 176.103 176.300 0.056 0.000 0.989 51 D CA 0.631 54.669 54.000 0.063 0.000 0.873 51 D CB 0.554 41.390 40.800 0.059 0.000 0.955 51 D HN 0.247 nan 8.370 nan 0.000 0.515 52 K N 1.038 121.472 120.400 0.057 0.000 2.427 52 K HA 0.440 4.755 4.320 -0.008 0.000 0.252 52 K C -2.855 173.773 176.600 0.047 0.000 0.931 52 K CA -2.098 54.219 56.287 0.049 0.000 0.793 52 K CB 2.514 35.042 32.500 0.048 0.000 1.211 52 K HN -0.198 nan 8.250 nan 0.000 0.426 53 P HA -0.041 nan 4.420 nan 0.000 0.264 53 P C -0.576 176.742 177.300 0.031 0.000 1.183 53 P CA 0.269 63.389 63.100 0.034 0.000 0.763 53 P CB 0.280 31.996 31.700 0.027 0.000 0.807 54 N N -0.974 117.743 118.700 0.028 0.000 2.708 54 N HA -0.134 4.601 4.740 -0.008 0.000 0.251 54 N C -0.754 174.769 175.510 0.022 0.000 1.123 54 N CA 0.710 53.772 53.050 0.020 0.000 0.739 54 N CB -1.449 37.047 38.487 0.016 0.000 1.113 54 N HN 0.181 nan 8.380 nan 0.000 0.561 55 V N 0.754 120.688 119.914 0.033 0.000 2.604 55 V HA 0.225 4.340 4.120 -0.008 0.000 0.305 55 V C 0.227 176.349 176.094 0.045 0.000 1.043 55 V CA -0.962 61.362 62.300 0.041 0.000 0.888 55 V CB 2.301 34.157 31.823 0.054 0.000 0.995 55 V HN -0.004 nan 8.190 nan 0.000 0.429 56 D N 2.777 123.200 120.400 0.038 0.000 2.525 56 D HA 0.053 4.689 4.640 -0.008 0.000 0.235 56 D C 0.670 177.043 176.300 0.122 0.000 1.137 56 D CA 0.424 54.451 54.000 0.044 0.000 0.868 56 D CB 1.019 41.845 40.800 0.043 0.000 1.180 56 D HN 0.724 nan 8.370 nan 0.000 0.465 57 S N 1.846 117.637 115.700 0.152 0.000 2.589 57 S HA 0.075 4.541 4.470 -0.008 0.000 0.265 57 S C 1.493 176.193 174.600 0.168 0.000 1.342 57 S CA -0.647 57.653 58.200 0.167 0.000 1.005 57 S CB 0.754 64.083 63.200 0.214 0.000 0.909 57 S HN 0.457 nan 8.310 nan 0.000 0.555 58 L N 1.042 122.322 121.223 0.097 0.000 2.275 58 L HA -0.038 4.297 4.340 -0.008 0.000 0.215 58 L C 2.216 179.151 176.870 0.109 0.000 1.119 58 L CA 1.191 56.036 54.840 0.009 0.000 0.790 58 L CB -0.553 41.492 42.059 -0.023 0.000 0.919 58 L HN 0.865 nan 8.230 nan 0.000 0.443 59 Y N -0.557 119.751 120.300 0.013 0.000 2.128 59 Y HA -0.392 4.154 4.550 -0.007 0.000 0.284 59 Y C 2.542 178.505 175.900 0.105 0.000 1.154 59 Y CA 1.513 59.611 58.100 -0.003 0.000 1.149 59 Y CB -0.048 38.265 38.460 -0.246 0.000 0.976 59 Y HN 0.161 nan 8.280 nan 0.000 0.505 60 F N 0.952 120.982 119.950 0.134 0.000 2.113 60 F HA -0.225 4.296 4.527 -0.009 0.000 0.297 60 F C 2.669 178.524 175.800 0.092 0.000 1.103 60 F CA 2.085 60.123 58.000 0.063 0.000 1.248 60 F CB -0.623 38.399 39.000 0.036 0.000 0.999 60 F HN 0.056 nan 8.300 nan 0.000 0.475 61 T N -1.656 112.920 114.554 0.037 0.000 2.904 61 T HA -0.169 4.177 4.350 -0.008 0.000 0.267 61 T C 1.849 176.452 174.700 -0.162 0.000 1.059 61 T CA 1.411 63.440 62.100 -0.119 0.000 1.137 61 T CB -0.546 68.207 68.868 -0.193 0.000 0.879 61 T HN 0.366 nan 8.240 nan 0.000 0.467 62 M N -0.465 119.050 119.600 -0.141 0.000 2.619 62 M HA 0.285 4.760 4.480 -0.008 0.000 0.251 62 M C 0.646 176.756 176.300 -0.316 0.000 1.106 62 M CA 0.962 56.172 55.300 -0.150 0.000 1.086 62 M CB -0.080 32.419 32.600 -0.168 0.000 1.465 62 M HN 0.237 nan 8.290 nan 0.000 0.506 63 F N -0.938 118.922 119.950 -0.150 0.000 2.706 63 F HA 0.221 4.743 4.527 -0.009 0.000 0.313 63 F C 0.968 176.588 175.800 -0.301 0.000 1.096 63 F CA -0.037 57.852 58.000 -0.185 0.000 1.219 63 F CB 0.522 39.439 39.000 -0.138 0.000 1.051 63 F HN 0.082 nan 8.300 nan 0.000 0.568 64 N N -0.658 117.867 118.700 -0.293 0.000 2.377 64 N HA 0.145 4.880 4.740 -0.008 0.000 0.259 64 N C -0.646 174.736 175.510 -0.213 0.000 1.332 64 N CA 0.082 52.896 53.050 -0.393 0.000 0.877 64 N CB 0.512 38.428 38.487 -0.952 0.000 1.299 64 N HN 0.012 nan 8.380 nan 0.000 0.501 65 C N 1.267 120.534 119.300 -0.055 0.000 2.700 65 C HA 0.085 4.540 4.460 -0.008 0.000 0.397 65 C C 1.227 176.289 174.990 0.120 0.000 1.301 65 C CA 0.134 59.216 59.018 0.107 0.000 2.219 65 C CB -0.599 27.310 27.740 0.281 0.000 2.699 65 C HN 0.583 nan 8.230 nan 0.000 0.669 66 N N 0.716 119.502 118.700 0.144 0.000 2.738 66 N HA -0.169 4.566 4.740 -0.008 0.000 0.249 66 N C -1.039 174.485 175.510 0.024 0.000 1.047 66 N CA 1.153 54.275 53.050 0.120 0.000 0.707 66 N CB -0.939 37.700 38.487 0.254 0.000 0.937 66 N HN 0.713 nan 8.380 nan 0.000 0.545 67 K N 0.010 120.395 120.400 -0.025 0.000 2.502 67 K HA 0.482 4.797 4.320 -0.008 0.000 0.257 67 K C -0.317 176.179 176.600 -0.175 0.000 0.938 67 K CA -0.775 55.464 56.287 -0.080 0.000 0.819 67 K CB 2.490 34.946 32.500 -0.073 0.000 1.333 67 K HN 0.014 nan 8.250 nan 0.000 0.434 68 R N 0.430 120.781 120.500 -0.248 0.000 2.668 68 R HA 0.406 4.741 4.340 -0.008 0.000 0.279 68 R C -0.523 175.635 176.300 -0.236 0.000 0.976 68 R CA -0.713 55.073 56.100 -0.523 0.000 0.978 68 R CB 1.962 31.977 30.300 -0.473 0.000 1.133 68 R HN 0.462 nan 8.270 nan 0.000 0.484 69 S N 2.130 117.741 115.700 -0.148 0.000 2.473 69 S HA 0.559 5.024 4.470 -0.008 0.000 0.307 69 S C -0.764 173.894 174.600 0.097 0.000 1.094 69 S CA -0.766 57.460 58.200 0.043 0.000 1.070 69 S CB 0.739 64.011 63.200 0.120 0.000 1.019 69 S HN 0.543 nan 8.310 nan 0.000 0.480 70 I N 3.359 123.959 120.570 0.051 0.000 2.582 70 I HA 0.522 4.687 4.170 -0.008 0.000 0.292 70 I C -0.818 175.322 176.117 0.038 0.000 1.066 70 I CA -0.638 60.693 61.300 0.051 0.000 1.053 70 I CB 1.848 39.861 38.000 0.021 0.000 1.241 70 I HN 0.661 nan 8.210 nan 0.000 0.421 71 E N 6.547 126.778 120.200 0.052 0.000 2.283 71 E HA 0.500 4.846 4.350 -0.008 0.000 0.278 71 E C -1.339 175.282 176.600 0.036 0.000 1.027 71 E CA -0.573 55.855 56.400 0.048 0.000 0.843 71 E CB 2.144 31.880 29.700 0.061 0.000 1.062 71 E HN 0.362 nan 8.360 nan 0.000 0.401 72 L N 2.483 123.728 121.223 0.038 0.000 2.493 72 L HA 0.264 4.600 4.340 -0.008 0.000 0.265 72 L C -1.640 175.258 176.870 0.047 0.000 0.954 72 L CA -0.577 54.284 54.840 0.036 0.000 0.844 72 L CB 2.093 44.170 42.059 0.029 0.000 1.302 72 L HN 0.366 nan 8.230 nan 0.000 0.405 73 D N 4.752 125.177 120.400 0.041 0.000 2.380 73 D HA 0.269 4.904 4.640 -0.008 0.000 0.230 73 D C 0.687 177.017 176.300 0.050 0.000 1.154 73 D CA -0.026 53.997 54.000 0.039 0.000 0.859 73 D CB 1.032 41.850 40.800 0.031 0.000 1.045 73 D HN 0.628 nan 8.370 nan 0.000 0.495 74 M N 2.112 121.745 119.600 0.055 0.000 2.558 74 M HA 0.034 4.509 4.480 -0.008 0.000 0.255 74 M C 1.206 177.552 176.300 0.075 0.000 1.113 74 M CA 0.517 55.866 55.300 0.083 0.000 1.097 74 M CB 0.351 33.009 32.600 0.097 0.000 1.426 74 M HN 0.080 nan 8.290 nan 0.000 0.488 75 K N 0.455 120.876 120.400 0.036 0.000 2.745 75 K HA 0.113 4.429 4.320 -0.008 0.000 0.223 75 K C -0.066 176.552 176.600 0.030 0.000 1.057 75 K CA 0.130 56.432 56.287 0.025 0.000 1.217 75 K CB 0.031 32.529 32.500 -0.004 0.000 0.993 75 K HN -0.007 nan 8.250 nan 0.000 0.478 76 T N 0.057 114.640 114.554 0.048 0.000 2.900 76 T HA 0.245 4.590 4.350 -0.008 0.000 0.295 76 T C -2.204 172.530 174.700 0.058 0.000 1.044 76 T CA -2.299 59.826 62.100 0.042 0.000 0.995 76 T CB 1.515 70.405 68.868 0.037 0.000 1.072 76 T HN -0.149 nan 8.240 nan 0.000 0.473 77 P HA 0.009 nan 4.420 nan 0.000 0.217 77 P C 0.755 178.094 177.300 0.064 0.000 1.150 77 P CA 1.004 64.135 63.100 0.050 0.000 0.832 77 P CB 0.291 32.008 31.700 0.029 0.000 0.787 78 E N -0.657 119.573 120.200 0.051 0.000 2.274 78 E HA -0.005 4.340 4.350 -0.008 0.000 0.194 78 E C 2.214 178.850 176.600 0.060 0.000 0.996 78 E CA 1.146 57.575 56.400 0.048 0.000 0.840 78 E CB -1.071 28.646 29.700 0.029 0.000 0.772 78 E HN 0.246 nan 8.360 nan 0.000 0.491 79 G N 1.189 110.031 108.800 0.070 0.000 2.396 79 G HA2 -0.222 3.733 3.960 -0.008 0.000 0.214 79 G HA3 -0.222 3.733 3.960 -0.008 0.000 0.214 79 G C 1.357 176.336 174.900 0.132 0.000 1.166 79 G CA 0.282 45.430 45.100 0.080 0.000 0.793 79 G HN 0.107 nan 8.290 nan 0.000 0.533 80 K N 0.422 120.935 120.400 0.189 0.000 2.147 80 K HA -0.059 4.256 4.320 -0.008 0.000 0.205 80 K C 2.354 179.159 176.600 0.341 0.000 1.049 80 K CA 1.231 57.727 56.287 0.349 0.000 0.936 80 K CB -0.075 32.614 32.500 0.315 0.000 0.722 80 K HN 0.386 nan 8.250 nan 0.000 0.446 81 E N 0.776 121.094 120.200 0.197 0.000 2.072 81 E HA -0.116 4.229 4.350 -0.008 0.000 0.190 81 E C 2.035 178.713 176.600 0.130 0.000 0.982 81 E CA 0.709 57.204 56.400 0.158 0.000 0.803 81 E CB -0.014 29.744 29.700 0.098 0.000 0.755 81 E HN 0.214 nan 8.360 nan 0.000 0.453 82 L N 0.741 122.021 121.223 0.095 0.000 2.083 82 L HA -0.205 4.130 4.340 -0.008 0.000 0.209 82 L C 2.455 179.356 176.870 0.053 0.000 1.083 82 L CA 0.815 55.689 54.840 0.056 0.000 0.752 82 L CB -0.267 41.809 42.059 0.029 0.000 0.899 82 L HN 0.187 nan 8.230 nan 0.000 0.433 83 L N -0.561 120.705 121.223 0.071 0.000 2.093 83 L HA -0.213 4.122 4.340 -0.008 0.000 0.208 83 L C 2.530 179.437 176.870 0.062 0.000 1.085 83 L CA 1.220 56.061 54.840 0.002 0.000 0.755 83 L CB -0.275 41.681 42.059 -0.171 0.000 0.904 83 L HN 0.270 nan 8.230 nan 0.000 0.435 84 E N -0.527 119.795 120.200 0.204 0.000 2.085 84 E HA -0.289 4.056 4.350 -0.008 0.000 0.194 84 E C 2.214 178.870 176.600 0.093 0.000 0.994 84 E CA 1.377 57.905 56.400 0.213 0.000 0.801 84 E CB -0.025 29.818 29.700 0.239 0.000 0.743 84 E HN 0.566 nan 8.360 nan 0.000 0.453 85 Q N -0.184 119.659 119.800 0.071 0.000 2.079 85 Q HA -0.087 4.248 4.340 -0.008 0.000 0.200 85 Q C 2.227 178.238 176.000 0.019 0.000 0.974 85 Q CA 1.128 56.953 55.803 0.037 0.000 0.840 85 Q CB -0.055 28.702 28.738 0.032 0.000 0.898 85 Q HN 0.346 nan 8.270 nan 0.000 0.430 86 M N 0.120 119.726 119.600 0.010 0.000 2.159 86 M HA -0.143 4.332 4.480 -0.008 0.000 0.263 86 M C 2.120 178.418 176.300 -0.003 0.000 1.063 86 M CA 1.306 56.598 55.300 -0.013 0.000 1.110 86 M CB -0.282 32.290 32.600 -0.046 0.000 1.374 86 M HN 0.222 nan 8.290 nan 0.000 0.411 87 I N 0.188 120.769 120.570 0.019 0.000 2.286 87 I HA -0.281 3.884 4.170 -0.008 0.000 0.248 87 I C 2.261 178.390 176.117 0.020 0.000 1.115 87 I CA 1.323 62.645 61.300 0.036 0.000 1.392 87 I CB -0.300 37.740 38.000 0.066 0.000 1.065 87 I HN 0.262 nan 8.210 nan 0.000 0.418 88 K N 0.562 120.969 120.400 0.011 0.000 2.211 88 K HA -0.099 4.216 4.320 -0.008 0.000 0.203 88 K C 1.498 178.097 176.600 -0.001 0.000 1.050 88 K CA 0.860 57.147 56.287 -0.000 0.000 0.945 88 K CB 0.128 32.628 32.500 -0.001 0.000 0.732 88 K HN 0.176 nan 8.250 nan 0.000 0.451 89 K N -0.226 120.174 120.400 -0.001 0.000 2.358 89 K HA 0.186 4.501 4.320 -0.008 0.000 0.197 89 K C 0.056 176.652 176.600 -0.008 0.000 1.025 89 K CA 0.003 56.287 56.287 -0.005 0.000 1.104 89 K CB 1.195 33.691 32.500 -0.007 0.000 0.855 89 K HN 0.003 nan 8.250 nan 0.000 0.531 90 A N 1.084 123.903 122.820 -0.002 0.000 2.312 90 A HA 0.302 4.617 4.320 -0.008 0.000 0.328 90 A C 0.291 177.878 177.584 0.005 0.000 1.158 90 A CA -0.580 51.456 52.037 -0.002 0.000 0.821 90 A CB 0.910 19.914 19.000 0.006 0.000 1.170 90 A HN -0.002 nan 8.150 nan 0.000 0.490 91 D N -0.174 120.225 120.400 -0.002 0.000 2.216 91 D HA 0.083 4.718 4.640 -0.008 0.000 0.208 91 D C 0.356 176.663 176.300 0.013 0.000 0.960 91 D CA 1.639 55.637 54.000 -0.003 0.000 0.861 91 D CB 0.679 41.465 40.800 -0.022 0.000 0.985 91 D HN 0.426 nan 8.370 nan 0.000 0.493 92 V N 0.227 120.149 119.914 0.013 0.000 2.686 92 V HA 0.451 4.567 4.120 -0.008 0.000 0.306 92 V C -1.397 174.724 176.094 0.045 0.000 1.065 92 V CA -0.792 61.524 62.300 0.027 0.000 0.894 92 V CB 2.144 33.970 31.823 0.005 0.000 1.004 92 V HN -0.136 nan 8.190 nan 0.000 0.424 93 M N 5.816 125.470 119.600 0.090 0.000 2.238 93 M HA 0.686 5.161 4.480 -0.008 0.000 0.350 93 M C -0.977 175.398 176.300 0.125 0.000 1.138 93 M CA -0.714 54.680 55.300 0.158 0.000 1.040 93 M CB 1.886 34.648 32.600 0.269 0.000 1.639 93 M HN 0.555 nan 8.290 nan 0.000 0.451 94 V N 2.020 122.020 119.914 0.144 0.000 2.540 94 V HA 0.584 4.699 4.120 -0.008 0.000 0.302 94 V C -0.443 175.718 176.094 0.112 0.000 1.035 94 V CA -0.652 61.693 62.300 0.075 0.000 0.873 94 V CB 1.897 33.731 31.823 0.019 0.000 0.992 94 V HN 0.810 nan 8.190 nan 0.000 0.428 95 E N 4.422 124.609 120.200 -0.022 0.000 2.308 95 E HA 0.374 4.719 4.350 -0.008 0.000 0.275 95 E C -1.507 174.978 176.600 -0.191 0.000 0.890 95 E CA -0.473 55.814 56.400 -0.188 0.000 0.754 95 E CB 2.335 31.886 29.700 -0.248 0.000 1.207 95 E HN 0.798 nan 8.360 nan 0.000 0.426 96 N N 4.620 123.156 118.700 -0.274 0.000 2.628 96 N HA 0.130 4.865 4.740 -0.008 0.000 0.299 96 N C -1.017 174.511 175.510 0.029 0.000 1.834 96 N CA -0.382 52.608 53.050 -0.100 0.000 0.871 96 N CB -0.748 37.705 38.487 -0.056 0.000 1.377 96 N HN 0.167 nan 8.380 nan 0.000 0.493 97 F N 0.468 120.475 119.950 0.095 0.000 2.390 97 F HA 0.547 5.069 4.527 -0.008 0.000 0.307 97 F C 1.958 177.791 175.800 0.056 0.000 1.227 97 F CA -0.600 57.446 58.000 0.077 0.000 1.179 97 F CB 0.569 39.552 39.000 -0.028 0.000 1.280 97 F HN 0.077 nan 8.300 nan 0.000 0.548 98 G N 0.247 109.216 108.800 0.282 0.000 2.634 98 G HA2 0.331 4.286 3.960 -0.008 0.000 0.255 98 G HA3 0.331 4.286 3.960 -0.008 0.000 0.255 98 G C -2.753 172.229 174.900 0.137 0.000 1.205 98 G CA -1.247 43.943 45.100 0.150 0.000 0.884 98 G HN 0.240 nan 8.290 nan 0.000 0.549 99 P HA 0.115 nan 4.420 nan 0.000 0.261 99 P C 1.041 178.419 177.300 0.130 0.000 1.173 99 P CA 1.555 64.737 63.100 0.136 0.000 0.760 99 P CB 0.710 32.523 31.700 0.189 0.000 0.783 100 G N 2.728 111.601 108.800 0.121 0.000 2.189 100 G HA2 -0.378 3.577 3.960 -0.008 0.000 0.267 100 G HA3 -0.378 3.577 3.960 -0.008 0.000 0.267 100 G C 1.216 176.152 174.900 0.060 0.000 0.975 100 G CA 0.638 45.793 45.100 0.092 0.000 0.644 100 G HN 0.685 nan 8.290 nan 0.000 0.537 101 A N -0.012 122.845 122.820 0.061 0.000 1.877 101 A HA 0.239 4.554 4.320 -0.008 0.000 0.216 101 A C 2.401 179.978 177.584 -0.013 0.000 1.186 101 A CA 1.875 53.904 52.037 -0.014 0.000 0.620 101 A CB -0.380 18.581 19.000 -0.065 0.000 0.822 101 A HN 0.811 nan 8.150 nan 0.000 0.443 102 L N -0.583 120.690 121.223 0.082 0.000 2.093 102 L HA -0.184 4.151 4.340 -0.008 0.000 0.208 102 L C 1.953 178.900 176.870 0.128 0.000 1.085 102 L CA 1.885 56.780 54.840 0.092 0.000 0.755 102 L CB -0.630 41.474 42.059 0.074 0.000 0.904 102 L HN 0.367 nan 8.230 nan 0.000 0.435 103 D N -0.157 120.307 120.400 0.107 0.000 2.123 103 D HA -0.214 4.421 4.640 -0.008 0.000 0.196 103 D C 2.242 178.574 176.300 0.053 0.000 0.992 103 D CA 1.192 55.249 54.000 0.095 0.000 0.833 103 D CB -0.105 40.744 40.800 0.081 0.000 0.954 103 D HN 0.201 nan 8.370 nan 0.000 0.455 104 R N -0.378 120.141 120.500 0.032 0.000 2.152 104 R HA 0.059 4.394 4.340 -0.008 0.000 0.232 104 R C 2.192 178.496 176.300 0.007 0.000 1.117 104 R CA 0.686 56.787 56.100 0.002 0.000 0.981 104 R CB -0.074 30.216 30.300 -0.017 0.000 0.870 104 R HN 0.237 nan 8.270 nan 0.000 0.451 105 M N -1.216 118.416 119.600 0.054 0.000 2.630 105 M HA 0.062 4.537 4.480 -0.008 0.000 0.254 105 M C 1.058 177.413 176.300 0.092 0.000 1.092 105 M CA 1.113 56.487 55.300 0.123 0.000 1.087 105 M CB 0.677 33.413 32.600 0.226 0.000 1.453 105 M HN 0.486 nan 8.290 nan 0.000 0.509 106 G N 0.038 108.830 108.800 -0.014 0.000 2.195 106 G HA2 -0.232 3.723 3.960 -0.008 0.000 0.224 106 G HA3 -0.232 3.723 3.960 -0.008 0.000 0.224 106 G C 0.011 174.727 174.900 -0.308 0.000 0.990 106 G CA -0.636 44.317 45.100 -0.245 0.000 0.639 106 G HN 0.410 nan 8.290 nan 0.000 0.514 107 F N 3.588 123.610 119.950 0.120 0.000 2.560 107 F HA 0.411 4.933 4.527 -0.008 0.000 0.338 107 F C 1.561 177.457 175.800 0.160 0.000 1.201 107 F CA 0.138 58.259 58.000 0.202 0.000 1.291 107 F CB 0.035 39.118 39.000 0.139 0.000 1.627 107 F HN 0.188 nan 8.300 nan 0.000 0.588 108 T N -2.993 111.702 114.554 0.236 0.000 2.795 108 T HA -0.163 4.182 4.350 -0.008 0.000 0.314 108 T C 1.342 176.229 174.700 0.312 0.000 1.069 108 T CA -0.638 61.599 62.100 0.229 0.000 1.071 108 T CB 0.829 69.788 68.868 0.152 0.000 0.988 108 T HN 0.683 nan 8.240 nan 0.000 0.543 109 W N 1.629 122.988 121.300 0.097 0.000 2.318 109 W HA -0.234 4.422 4.660 -0.008 0.000 0.313 109 W C 1.996 178.563 176.519 0.081 0.000 1.221 109 W CA 1.709 59.101 57.345 0.079 0.000 1.266 109 W CB -0.127 29.366 29.460 0.055 0.000 1.150 109 W HN 1.015 nan 8.180 nan 0.000 0.496 110 E N -0.323 119.865 120.200 -0.021 0.000 2.049 110 E HA -0.354 3.992 4.350 -0.008 0.000 0.198 110 E C 2.135 178.677 176.600 -0.097 0.000 1.007 110 E CA 1.974 58.276 56.400 -0.162 0.000 0.809 110 E CB -0.945 28.738 29.700 -0.028 0.000 0.749 110 E HN 0.336 nan 8.360 nan 0.000 0.450 111 Y N 0.913 121.149 120.300 -0.107 0.000 2.242 111 Y HA -0.140 4.406 4.550 -0.008 0.000 0.291 111 Y C 1.981 177.846 175.900 -0.057 0.000 1.137 111 Y CA 1.256 59.300 58.100 -0.093 0.000 1.181 111 Y CB -0.232 38.162 38.460 -0.110 0.000 0.989 111 Y HN 0.069 nan 8.280 nan 0.000 0.527 112 I N -0.104 120.426 120.570 -0.066 0.000 2.226 112 I HA -0.377 3.788 4.170 -0.008 0.000 0.245 112 I C 2.410 178.389 176.117 -0.229 0.000 1.100 112 I CA 1.584 62.838 61.300 -0.075 0.000 1.374 112 I CB -0.404 37.708 38.000 0.186 0.000 1.057 112 I HN 0.291 nan 8.210 nan 0.000 0.413 113 Q N 0.115 119.650 119.800 -0.441 0.000 2.084 113 Q HA -0.275 4.060 4.340 -0.008 0.000 0.202 113 Q C 2.190 178.018 176.000 -0.285 0.000 0.978 113 Q CA 1.619 57.126 55.803 -0.494 0.000 0.844 113 Q CB -0.219 28.087 28.738 -0.720 0.000 0.898 113 Q HN 0.497 nan 8.270 nan 0.000 0.426 114 E N 0.658 120.702 120.200 -0.259 0.000 2.110 114 E HA -0.182 4.164 4.350 -0.008 0.000 0.193 114 E C 1.933 178.416 176.600 -0.195 0.000 0.988 114 E CA 0.692 56.982 56.400 -0.184 0.000 0.804 114 E CB 0.050 29.679 29.700 -0.117 0.000 0.745 114 E HN 0.332 nan 8.360 nan 0.000 0.458 115 L N 0.052 121.106 121.223 -0.282 0.000 2.156 115 L HA -0.044 4.291 4.340 -0.008 0.000 0.208 115 L C 0.970 177.769 176.870 -0.118 0.000 1.095 115 L CA 0.486 55.191 54.840 -0.226 0.000 0.770 115 L CB 0.079 41.969 42.059 -0.282 0.000 0.914 115 L HN 0.046 nan 8.230 nan 0.000 0.439 116 N N -1.162 117.473 118.700 -0.108 0.000 2.875 116 N HA 0.114 4.849 4.740 -0.008 0.000 0.253 116 N C -2.390 173.083 175.510 -0.062 0.000 1.296 116 N CA -1.151 51.863 53.050 -0.060 0.000 0.816 116 N CB 1.284 39.757 38.487 -0.023 0.000 1.504 116 N HN -0.284 nan 8.380 nan 0.000 0.582 117 P HA 0.027 nan 4.420 nan 0.000 0.234 117 P C 0.520 177.814 177.300 -0.010 0.000 1.167 117 P CA 0.691 63.753 63.100 -0.064 0.000 0.763 117 P CB 0.360 32.025 31.700 -0.060 0.000 0.835 118 R N -0.908 119.593 120.500 0.001 0.000 2.280 118 R HA 0.171 4.507 4.340 -0.008 0.000 0.195 118 R C 0.789 177.119 176.300 0.050 0.000 0.935 118 R CA -0.111 56.000 56.100 0.018 0.000 1.033 118 R CB -0.093 30.204 30.300 -0.005 0.000 0.964 118 R HN 0.076 nan 8.270 nan 0.000 0.489 119 V N 1.901 121.861 119.914 0.078 0.000 2.686 119 V HA 0.203 4.318 4.120 -0.008 0.000 0.295 119 V C -0.044 176.172 176.094 0.205 0.000 1.055 119 V CA -0.308 62.061 62.300 0.114 0.000 1.050 119 V CB 0.985 32.876 31.823 0.113 0.000 0.984 119 V HN 0.056 nan 8.190 nan 0.000 0.482 120 I N 6.576 127.226 120.570 0.133 0.000 2.336 120 I HA 0.327 4.492 4.170 -0.008 0.000 0.292 120 I C -0.501 175.658 176.117 0.069 0.000 0.991 120 I CA -0.428 60.924 61.300 0.086 0.000 1.227 120 I CB 1.579 39.591 38.000 0.019 0.000 1.366 120 I HN 0.456 nan 8.210 nan 0.000 0.466 121 L N 7.694 128.906 121.223 -0.018 0.000 2.272 121 L HA 0.772 5.107 4.340 -0.008 0.000 0.289 121 L C -0.328 176.459 176.870 -0.138 0.000 1.032 121 L CA -0.011 54.804 54.840 -0.042 0.000 0.810 121 L CB 1.102 43.146 42.059 -0.025 0.000 1.205 121 L HN 0.658 nan 8.230 nan 0.000 0.422 122 A N 3.671 126.450 122.820 -0.068 0.000 2.330 122 A HA 0.792 5.107 4.320 -0.008 0.000 0.313 122 A C -0.804 176.744 177.584 -0.060 0.000 1.124 122 A CA -0.392 51.602 52.037 -0.073 0.000 0.774 122 A CB 1.435 20.410 19.000 -0.042 0.000 1.198 122 A HN 0.713 nan 8.150 nan 0.000 0.465 123 S N 1.689 117.346 115.700 -0.071 0.000 2.547 123 S HA 0.645 5.110 4.470 -0.008 0.000 0.281 123 S C -1.188 173.379 174.600 -0.054 0.000 1.118 123 S CA -0.404 57.758 58.200 -0.062 0.000 0.947 123 S CB 1.379 64.541 63.200 -0.064 0.000 1.053 123 S HN 0.917 nan 8.310 nan 0.000 0.482 124 V N 5.620 125.504 119.914 -0.050 0.000 2.435 124 V HA 0.643 4.758 4.120 -0.008 0.000 0.290 124 V C -0.184 175.882 176.094 -0.046 0.000 1.030 124 V CA -0.585 61.685 62.300 -0.050 0.000 0.881 124 V CB 1.604 33.396 31.823 -0.051 0.000 0.983 124 V HN 0.800 nan 8.190 nan 0.000 0.445 125 K N 2.465 122.834 120.400 -0.053 0.000 2.378 125 K HA 0.542 4.857 4.320 -0.008 0.000 0.244 125 K C 1.144 177.690 176.600 -0.089 0.000 1.039 125 K CA -0.213 56.048 56.287 -0.043 0.000 0.863 125 K CB 1.856 34.345 32.500 -0.017 0.000 1.326 125 K HN 0.600 nan 8.250 nan 0.000 0.460 126 G N -0.139 108.613 108.800 -0.080 0.000 2.394 126 G HA2 -0.098 3.858 3.960 -0.008 0.000 0.214 126 G HA3 -0.098 3.858 3.960 -0.008 0.000 0.214 126 G C -0.127 174.524 174.900 -0.415 0.000 1.176 126 G CA 1.243 46.223 45.100 -0.199 0.000 0.786 126 G HN 0.387 nan 8.290 nan 0.000 0.533 127 Y N -0.867 119.333 120.300 -0.168 0.000 2.545 127 Y HA 0.642 5.188 4.550 -0.008 0.000 0.348 127 Y C 0.439 176.236 175.900 -0.172 0.000 1.002 127 Y CA -1.162 56.775 58.100 -0.271 0.000 1.039 127 Y CB 1.738 39.939 38.460 -0.433 0.000 1.271 127 Y HN 0.222 nan 8.280 nan 0.000 0.467 128 A N 1.166 123.999 122.820 0.022 0.000 2.466 128 A HA 0.120 4.436 4.320 -0.008 0.000 0.238 128 A C 0.152 177.769 177.584 0.054 0.000 1.074 128 A CA -0.406 51.654 52.037 0.038 0.000 0.774 128 A CB 0.027 19.066 19.000 0.064 0.000 1.015 128 A HN 0.796 nan 8.150 nan 0.000 0.498 129 E N 0.303 120.513 120.200 0.017 0.000 2.417 129 E HA 0.324 4.669 4.350 -0.008 0.000 0.261 129 E C 1.196 177.810 176.600 0.022 0.000 1.000 129 E CA 1.046 57.447 56.400 0.002 0.000 0.919 129 E CB -0.017 29.682 29.700 -0.003 0.000 0.955 129 E HN 1.333 nan 8.360 nan 0.000 0.455 130 G N 3.895 112.699 108.800 0.007 0.000 2.232 130 G HA2 -0.252 3.704 3.960 -0.008 0.000 0.226 130 G HA3 -0.252 3.704 3.960 -0.008 0.000 0.226 130 G C 0.172 175.085 174.900 0.022 0.000 0.996 130 G CA 0.136 45.243 45.100 0.012 0.000 0.626 130 G HN 0.754 nan 8.290 nan 0.000 0.509 131 H N 1.246 120.285 119.070 -0.051 0.000 2.732 131 H HA 0.490 5.041 4.556 -0.008 0.000 0.351 131 H C 1.825 177.086 175.328 -0.112 0.000 1.090 131 H CA 0.730 56.747 56.048 -0.053 0.000 1.431 131 H CB 1.376 31.138 29.762 -0.001 0.000 1.447 131 H HN 0.332 nan 8.280 nan 0.000 0.582 132 A N 4.386 127.112 122.820 -0.157 0.000 2.032 132 A HA -0.221 4.094 4.320 -0.008 0.000 0.221 132 A C 1.522 179.083 177.584 -0.039 0.000 1.165 132 A CA 1.629 53.617 52.037 -0.083 0.000 0.645 132 A CB -0.073 18.846 19.000 -0.135 0.000 0.807 132 A HN 0.727 nan 8.150 nan 0.000 0.453 133 N N -0.836 117.875 118.700 0.018 0.000 2.235 133 N HA 0.070 4.805 4.740 -0.008 0.000 0.209 133 N C 1.038 176.330 175.510 -0.363 0.000 1.122 133 N CA 0.361 53.184 53.050 -0.380 0.000 0.845 133 N CB 0.118 37.929 38.487 -1.127 0.000 1.004 133 N HN 0.680 nan 8.380 nan 0.000 0.499 134 E N 0.406 120.490 120.200 -0.192 0.000 2.200 134 E HA -0.260 4.086 4.350 -0.008 0.000 0.211 134 E C 0.391 176.841 176.600 -0.251 0.000 1.048 134 E CA 1.491 57.746 56.400 -0.242 0.000 0.851 134 E CB 0.048 29.463 29.700 -0.476 0.000 0.747 134 E HN 0.483 nan 8.360 nan 0.000 0.462 135 H N -0.956 118.119 119.070 0.009 0.000 2.529 135 H HA 0.180 4.731 4.556 -0.008 0.000 0.277 135 H C 0.177 175.522 175.328 0.029 0.000 1.004 135 H CA 0.090 56.151 56.048 0.022 0.000 1.167 135 H CB 0.004 29.773 29.762 0.011 0.000 1.445 135 H HN 0.130 nan 8.280 nan 0.000 0.554 136 L N 1.343 122.629 121.223 0.104 0.000 2.395 136 L HA 0.206 4.541 4.340 -0.008 0.000 0.269 136 L C 0.553 177.501 176.870 0.130 0.000 1.133 136 L CA -0.275 54.633 54.840 0.114 0.000 0.812 136 L CB 1.051 43.170 42.059 0.100 0.000 1.125 136 L HN -0.135 nan 8.230 nan 0.000 0.452 137 K N 1.585 122.039 120.400 0.090 0.000 2.174 137 K HA 0.570 4.885 4.320 -0.008 0.000 0.275 137 K C -1.049 175.561 176.600 0.017 0.000 1.015 137 K CA -0.406 55.900 56.287 0.031 0.000 0.933 137 K CB 1.706 34.214 32.500 0.013 0.000 1.025 137 K HN 0.250 nan 8.250 nan 0.000 0.463 138 V N 3.786 123.651 119.914 -0.082 0.000 2.668 138 V HA 0.270 4.385 4.120 -0.008 0.000 0.304 138 V C -1.360 174.632 176.094 -0.171 0.000 1.071 138 V CA -0.949 61.314 62.300 -0.061 0.000 0.894 138 V CB 1.091 32.871 31.823 -0.071 0.000 1.008 138 V HN 0.641 nan 8.190 nan 0.000 0.425 139 Y N 1.251 121.566 120.300 0.025 0.000 2.488 139 Y HA 0.382 4.928 4.550 -0.007 0.000 0.325 139 Y C 1.434 177.337 175.900 0.005 0.000 1.204 139 Y CA -0.029 58.087 58.100 0.028 0.000 1.229 139 Y CB 1.269 39.771 38.460 0.069 0.000 1.274 139 Y HN 0.809 nan 8.280 nan 0.000 0.493 140 E N 1.218 121.538 120.200 0.200 0.000 2.504 140 E HA -0.410 3.935 4.350 -0.008 0.000 0.252 140 E C 1.213 177.849 176.600 0.061 0.000 1.018 140 E CA 2.794 59.252 56.400 0.096 0.000 1.151 140 E CB -0.430 29.327 29.700 0.095 0.000 1.081 140 E HN 0.759 nan 8.360 nan 0.000 0.509 141 N N -0.712 118.032 118.700 0.073 0.000 2.331 141 N HA -0.068 4.667 4.740 -0.008 0.000 0.180 141 N C 1.858 177.395 175.510 0.044 0.000 1.019 141 N CA 1.156 54.234 53.050 0.046 0.000 0.881 141 N CB -0.221 38.292 38.487 0.043 0.000 0.972 141 N HN 0.149 nan 8.380 nan 0.000 0.435 142 V N 1.451 121.405 119.914 0.067 0.000 2.332 142 V HA -0.221 3.894 4.120 -0.008 0.000 0.248 142 V C 2.387 178.478 176.094 -0.006 0.000 1.055 142 V CA 1.901 64.234 62.300 0.055 0.000 1.038 142 V CB -0.933 30.943 31.823 0.089 0.000 0.651 142 V HN 0.297 nan 8.190 nan 0.000 0.450 143 A N -1.034 121.758 122.820 -0.047 0.000 1.930 143 A HA -0.222 4.093 4.320 -0.008 0.000 0.217 143 A C 2.182 179.721 177.584 -0.075 0.000 1.175 143 A CA 1.465 53.429 52.037 -0.121 0.000 0.627 143 A CB -0.411 18.507 19.000 -0.137 0.000 0.815 143 A HN 0.611 nan 8.150 nan 0.000 0.443 144 Q N -0.896 118.886 119.800 -0.030 0.000 2.124 144 Q HA -0.195 4.140 4.340 -0.008 0.000 0.202 144 Q C 2.258 178.256 176.000 -0.003 0.000 0.977 144 Q CA 1.665 57.459 55.803 -0.015 0.000 0.850 144 Q CB -0.423 28.315 28.738 0.000 0.000 0.901 144 Q HN 0.774 nan 8.270 nan 0.000 0.429 145 C N 0.198 119.502 119.300 0.007 0.000 2.486 145 C HA -0.059 4.396 4.460 -0.008 0.000 0.279 145 C C 3.095 178.104 174.990 0.032 0.000 1.302 145 C CA 1.009 60.043 59.018 0.027 0.000 1.720 145 C CB -0.864 26.901 27.740 0.042 0.000 2.030 145 C HN 0.633 nan 8.230 nan 0.000 0.490 146 S N 0.765 116.473 115.700 0.014 0.000 2.453 146 S HA 0.009 4.474 4.470 -0.008 0.000 0.231 146 S C 1.662 176.272 174.600 0.016 0.000 1.005 146 S CA 1.461 59.683 58.200 0.036 0.000 0.949 146 S CB -0.493 62.688 63.200 -0.032 0.000 0.774 146 S HN 0.614 nan 8.310 nan 0.000 0.510 147 G N -0.466 108.321 108.800 -0.022 0.000 3.233 147 G HA2 0.485 4.441 3.960 -0.008 0.000 0.234 147 G HA3 0.485 4.441 3.960 -0.008 0.000 0.234 147 G C 0.954 175.857 174.900 0.005 0.000 1.137 147 G CA -0.028 45.058 45.100 -0.022 0.000 0.763 147 G HN 1.252 nan 8.290 nan 0.000 0.549 148 G N -0.717 108.096 108.800 0.021 0.000 2.194 148 G HA2 -0.091 3.865 3.960 -0.008 0.000 0.236 148 G HA3 -0.091 3.865 3.960 -0.008 0.000 0.236 148 G C 1.407 176.327 174.900 0.033 0.000 0.987 148 G CA 0.955 46.075 45.100 0.034 0.000 0.635 148 G HN 1.086 nan 8.290 nan 0.000 0.520 149 A N 0.616 123.447 122.820 0.020 0.000 1.873 149 A HA 0.477 4.792 4.320 -0.008 0.000 0.215 149 A C 2.828 180.426 177.584 0.022 0.000 1.186 149 A CA 2.757 54.805 52.037 0.018 0.000 0.616 149 A CB -0.896 18.107 19.000 0.005 0.000 0.823 149 A HN 1.757 nan 8.150 nan 0.000 0.442 150 A N -0.036 122.798 122.820 0.023 0.000 1.902 150 A HA 0.156 4.471 4.320 -0.008 0.000 0.217 150 A C 2.488 180.094 177.584 0.037 0.000 1.181 150 A CA 2.057 54.109 52.037 0.026 0.000 0.623 150 A CB -1.035 17.981 19.000 0.028 0.000 0.818 150 A HN 1.097 nan 8.150 nan 0.000 0.443 151 A N -0.454 122.394 122.820 0.046 0.000 1.978 151 A HA -0.083 4.232 4.320 -0.008 0.000 0.220 151 A C 2.131 179.758 177.584 0.073 0.000 1.170 151 A CA 2.304 54.376 52.037 0.059 0.000 0.636 151 A CB -0.995 18.042 19.000 0.062 0.000 0.810 151 A HN 0.861 nan 8.150 nan 0.000 0.448 152 T N -4.264 110.331 114.554 0.069 0.000 3.134 152 T HA 0.325 4.670 4.350 -0.008 0.000 0.260 152 T C 0.194 174.925 174.700 0.052 0.000 1.027 152 T CA 0.292 62.445 62.100 0.089 0.000 0.913 152 T CB 0.024 68.953 68.868 0.102 0.000 1.046 152 T HN 0.100 nan 8.240 nan 0.000 0.553 153 T N 1.420 115.988 114.554 0.024 0.000 2.824 153 T HA 0.708 5.053 4.350 -0.008 0.000 0.282 153 T C 0.373 175.060 174.700 -0.021 0.000 0.993 153 T CA 0.162 62.252 62.100 -0.016 0.000 0.967 153 T CB 1.394 70.254 68.868 -0.014 0.000 0.960 153 T HN 0.781 nan 8.240 nan 0.000 0.441 154 G N 2.229 110.984 108.800 -0.075 0.000 2.384 154 G HA2 0.044 4.000 3.960 -0.008 0.000 0.204 154 G HA3 0.044 4.000 3.960 -0.008 0.000 0.204 154 G C -1.430 173.349 174.900 -0.202 0.000 1.237 154 G CA -0.969 44.109 45.100 -0.036 0.000 1.060 154 G HN 0.583 nan 8.290 nan 0.000 0.514 155 F N 0.056 119.881 119.950 -0.208 0.000 2.523 155 F HA 0.549 5.071 4.527 -0.007 0.000 0.329 155 F C 1.455 177.062 175.800 -0.323 0.000 1.061 155 F CA 0.050 57.777 58.000 -0.455 0.000 0.967 155 F CB 1.367 39.917 39.000 -0.751 0.000 1.218 155 F HN 0.740 nan 8.300 nan 0.000 0.480 156 W N -0.313 121.126 121.300 0.232 0.000 2.465 156 W HA -0.025 4.631 4.660 -0.007 0.000 0.268 156 W C 0.931 177.521 176.519 0.118 0.000 1.242 156 W CA 0.864 58.289 57.345 0.133 0.000 1.248 156 W CB -0.766 28.752 29.460 0.097 0.000 1.118 156 W HN 0.382 nan 8.180 nan 0.000 0.587 157 D N -0.281 120.035 120.400 -0.140 0.000 2.424 157 D HA 0.307 4.942 4.640 -0.008 0.000 0.220 157 D C 0.732 177.006 176.300 -0.044 0.000 1.150 157 D CA 0.042 54.047 54.000 0.009 0.000 0.831 157 D CB -0.220 40.608 40.800 0.047 0.000 0.981 157 D HN 0.145 nan 8.370 nan 0.000 0.500 158 G N 0.263 109.038 108.800 -0.041 0.000 3.015 158 G HA2 0.618 4.574 3.960 -0.008 0.000 0.281 158 G HA3 0.618 4.574 3.960 -0.008 0.000 0.281 158 G C -2.893 172.017 174.900 0.018 0.000 1.386 158 G CA -1.449 43.640 45.100 -0.019 0.000 0.959 158 G HN -0.054 nan 8.290 nan 0.000 0.522 159 P HA 0.348 nan 4.420 nan 0.000 0.276 159 P C -2.764 174.556 177.300 0.033 0.000 1.261 159 P CA -1.362 61.754 63.100 0.026 0.000 0.800 159 P CB 0.430 32.141 31.700 0.018 0.000 1.066 160 P HA 0.093 nan 4.420 nan 0.000 0.264 160 P C -0.494 176.822 177.300 0.027 0.000 1.183 160 P CA 0.828 63.950 63.100 0.036 0.000 0.763 160 P CB -0.015 31.708 31.700 0.038 0.000 0.807 161 T N 1.744 116.311 114.554 0.022 0.000 2.881 161 T HA 0.411 4.756 4.350 -0.008 0.000 0.290 161 T C -0.075 174.630 174.700 0.008 0.000 1.000 161 T CA -0.662 61.447 62.100 0.015 0.000 0.978 161 T CB 1.061 69.938 68.868 0.015 0.000 0.997 161 T HN 0.274 nan 8.240 nan 0.000 0.443 162 V N 1.371 121.289 119.914 0.007 0.000 2.834 162 V HA 0.713 4.828 4.120 -0.008 0.000 0.301 162 V C 0.610 176.700 176.094 -0.006 0.000 1.066 162 V CA -0.638 61.664 62.300 0.003 0.000 1.052 162 V CB 1.446 33.273 31.823 0.007 0.000 1.021 162 V HN 0.849 nan 8.190 nan 0.000 0.480 163 S N 2.733 118.427 115.700 -0.009 0.000 2.565 163 S HA 0.497 4.962 4.470 -0.008 0.000 0.274 163 S C 1.387 175.977 174.600 -0.016 0.000 1.309 163 S CA 0.077 58.266 58.200 -0.018 0.000 1.043 163 S CB 0.955 64.143 63.200 -0.019 0.000 0.939 163 S HN 1.432 nan 8.310 nan 0.000 0.504 164 G N 3.021 111.807 108.800 -0.023 0.000 2.432 164 G HA2 0.146 4.101 3.960 -0.008 0.000 0.219 164 G HA3 0.146 4.101 3.960 -0.008 0.000 0.219 164 G C 0.630 175.517 174.900 -0.022 0.000 1.135 164 G CA 0.548 45.634 45.100 -0.024 0.000 0.767 164 G HN 1.092 nan 8.290 nan 0.000 0.550 165 A N 0.178 122.985 122.820 -0.020 0.000 2.445 165 A HA 0.601 4.917 4.320 -0.008 0.000 0.242 165 A C 0.948 178.531 177.584 -0.001 0.000 1.075 165 A CA 0.381 52.411 52.037 -0.012 0.000 0.777 165 A CB 0.435 19.425 19.000 -0.016 0.000 1.013 165 A HN 0.984 nan 8.150 nan 0.000 0.493 166 A N 2.723 125.551 122.820 0.013 0.000 3.063 166 A HA 0.421 4.736 4.320 -0.008 0.000 0.263 166 A C 1.045 178.644 177.584 0.026 0.000 1.736 166 A CA -0.358 51.693 52.037 0.023 0.000 1.408 166 A CB -0.965 18.063 19.000 0.046 0.000 1.108 166 A HN 0.826 nan 8.150 nan 0.000 0.621 167 L N 0.386 121.618 121.223 0.015 0.000 2.127 167 L HA -0.150 4.185 4.340 -0.008 0.000 0.211 167 L C 2.565 179.438 176.870 0.005 0.000 1.089 167 L CA 1.520 56.369 54.840 0.015 0.000 0.757 167 L CB -0.563 41.497 42.059 0.003 0.000 0.899 167 L HN 0.622 nan 8.230 nan 0.000 0.434 168 G N -0.353 108.446 108.800 -0.002 0.000 2.411 168 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.213 168 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.213 168 G C 1.728 176.619 174.900 -0.015 0.000 1.166 168 G CA 0.863 45.951 45.100 -0.021 0.000 0.802 168 G HN 0.491 nan 8.290 nan 0.000 0.533 169 S N -0.154 115.549 115.700 0.005 0.000 2.583 169 S HA 0.105 4.570 4.470 -0.008 0.000 0.203 169 S C 2.299 176.915 174.600 0.026 0.000 0.952 169 S CA 1.220 59.419 58.200 -0.001 0.000 0.887 169 S CB -0.357 62.836 63.200 -0.011 0.000 0.857 169 S HN 0.098 nan 8.310 nan 0.000 0.611 170 S N 2.862 118.599 115.700 0.062 0.000 2.383 170 S HA -0.122 4.344 4.470 -0.008 0.000 0.229 170 S C 1.889 176.544 174.600 0.092 0.000 1.030 170 S CA 1.622 59.888 58.200 0.110 0.000 1.002 170 S CB -0.856 62.445 63.200 0.168 0.000 0.829 170 S HN 0.686 nan 8.310 nan 0.000 0.467 171 N N 1.476 120.229 118.700 0.089 0.000 2.120 171 N HA -0.086 4.649 4.740 -0.008 0.000 0.188 171 N C 1.611 177.259 175.510 0.230 0.000 1.024 171 N CA 1.926 55.060 53.050 0.140 0.000 0.852 171 N CB -0.458 38.102 38.487 0.122 0.000 1.003 171 N HN 0.211 nan 8.380 nan 0.000 0.424 172 S N -0.901 114.869 115.700 0.117 0.000 2.383 172 S HA -0.042 4.423 4.470 -0.008 0.000 0.229 172 S C 1.938 176.595 174.600 0.094 0.000 1.030 172 S CA 1.152 59.398 58.200 0.077 0.000 1.002 172 S CB -0.989 62.203 63.200 -0.013 0.000 0.829 172 S HN 0.648 nan 8.310 nan 0.000 0.467 173 G N 1.728 110.571 108.800 0.070 0.000 2.418 173 G HA2 -0.172 3.783 3.960 -0.008 0.000 0.217 173 G HA3 -0.172 3.783 3.960 -0.008 0.000 0.217 173 G C 1.344 176.282 174.900 0.063 0.000 1.158 173 G CA 0.840 45.972 45.100 0.053 0.000 0.771 173 G HN 0.317 nan 8.290 nan 0.000 0.545 174 M N 0.019 119.664 119.600 0.075 0.000 2.200 174 M HA 0.048 4.524 4.480 -0.008 0.000 0.265 174 M C 2.178 178.478 176.300 -0.001 0.000 1.066 174 M CA 1.094 56.419 55.300 0.042 0.000 1.127 174 M CB -1.252 31.358 32.600 0.018 0.000 1.379 174 M HN 0.315 nan 8.290 nan 0.000 0.420 175 H N -0.093 118.990 119.070 0.022 0.000 2.387 175 H HA -0.106 4.445 4.556 -0.008 0.000 0.299 175 H C 1.880 177.206 175.328 -0.004 0.000 1.090 175 H CA 1.388 57.441 56.048 0.008 0.000 1.332 175 H CB -0.111 29.649 29.762 -0.004 0.000 1.386 175 H HN 0.147 nan 8.280 nan 0.000 0.516 176 L N -0.019 121.269 121.223 0.110 0.000 2.141 176 L HA -0.127 4.208 4.340 -0.008 0.000 0.209 176 L C 2.245 179.127 176.870 0.020 0.000 1.094 176 L CA 1.391 56.257 54.840 0.043 0.000 0.763 176 L CB -0.423 41.646 42.059 0.018 0.000 0.908 176 L HN 0.318 nan 8.230 nan 0.000 0.437 177 M N -1.231 118.382 119.600 0.021 0.000 2.159 177 M HA -0.220 4.256 4.480 -0.008 0.000 0.263 177 M C 2.128 178.421 176.300 -0.011 0.000 1.063 177 M CA 1.807 57.109 55.300 0.003 0.000 1.110 177 M CB -0.127 32.484 32.600 0.018 0.000 1.374 177 M HN 0.304 nan 8.290 nan 0.000 0.411 178 I N -0.315 120.250 120.570 -0.008 0.000 2.163 178 I HA -0.239 3.926 4.170 -0.008 0.000 0.243 178 I C 2.505 178.620 176.117 -0.004 0.000 1.085 178 I CA 1.532 62.824 61.300 -0.014 0.000 1.347 178 I CB -1.198 36.795 38.000 -0.010 0.000 1.044 178 I HN 0.453 nan 8.210 nan 0.000 0.408 179 G N 1.022 109.826 108.800 0.007 0.000 2.440 179 G HA2 -0.214 3.741 3.960 -0.008 0.000 0.218 179 G HA3 -0.214 3.741 3.960 -0.008 0.000 0.218 179 G C 1.710 176.599 174.900 -0.018 0.000 1.154 179 G CA 0.715 45.813 45.100 -0.004 0.000 0.767 179 G HN 0.323 nan 8.290 nan 0.000 0.552 180 I N 0.164 120.723 120.570 -0.019 0.000 2.233 180 I HA -0.064 4.101 4.170 -0.008 0.000 0.243 180 I C 2.630 178.734 176.117 -0.021 0.000 1.093 180 I CA 0.617 61.903 61.300 -0.024 0.000 1.380 180 I CB -0.121 37.865 38.000 -0.023 0.000 1.067 180 I HN 0.115 nan 8.210 nan 0.000 0.413 181 L N 0.326 121.537 121.223 -0.021 0.000 2.201 181 L HA -0.139 4.197 4.340 -0.008 0.000 0.212 181 L C 2.729 179.596 176.870 -0.005 0.000 1.105 181 L CA 0.985 55.814 54.840 -0.019 0.000 0.775 181 L CB -0.638 41.400 42.059 -0.035 0.000 0.913 181 L HN 0.222 nan 8.230 nan 0.000 0.440 182 A N 0.030 122.847 122.820 -0.005 0.000 1.968 182 A HA -0.057 4.259 4.320 -0.008 0.000 0.217 182 A C 2.504 180.092 177.584 0.007 0.000 1.169 182 A CA 1.436 53.475 52.037 0.003 0.000 0.638 182 A CB -0.472 18.528 19.000 0.001 0.000 0.812 182 A HN 0.367 nan 8.150 nan 0.000 0.446 183 A N -0.441 122.376 122.820 -0.004 0.000 2.014 183 A HA 0.111 4.426 4.320 -0.008 0.000 0.218 183 A C 2.053 179.634 177.584 -0.005 0.000 1.163 183 A CA 1.116 53.150 52.037 -0.006 0.000 0.652 183 A CB -0.448 18.539 19.000 -0.022 0.000 0.808 183 A HN 0.450 nan 8.150 nan 0.000 0.449 184 L N -1.086 120.132 121.223 -0.008 0.000 2.217 184 L HA -0.122 4.213 4.340 -0.008 0.000 0.211 184 L C 2.535 179.419 176.870 0.023 0.000 1.107 184 L CA 1.359 56.180 54.840 -0.032 0.000 0.783 184 L CB -0.232 41.812 42.059 -0.024 0.000 0.919 184 L HN 0.374 nan 8.230 nan 0.000 0.442 185 E N 0.707 120.961 120.200 0.089 0.000 2.072 185 E HA -0.148 4.197 4.350 -0.008 0.000 0.190 185 E C 2.148 178.815 176.600 0.111 0.000 0.982 185 E CA 0.997 57.491 56.400 0.156 0.000 0.803 185 E CB -0.078 29.671 29.700 0.083 0.000 0.755 185 E HN 0.318 nan 8.360 nan 0.000 0.453 186 I N 0.361 120.965 120.570 0.056 0.000 2.194 186 I HA -0.334 3.831 4.170 -0.008 0.000 0.246 186 I C 2.636 178.777 176.117 0.040 0.000 1.093 186 I CA 1.386 62.712 61.300 0.044 0.000 1.355 186 I CB -0.208 37.810 38.000 0.029 0.000 1.046 186 I HN 0.107 nan 8.210 nan 0.000 0.413 187 R N -0.114 120.390 120.500 0.006 0.000 2.115 187 R HA -0.181 4.154 4.340 -0.008 0.000 0.230 187 R C 2.245 178.513 176.300 -0.054 0.000 1.111 187 R CA 1.411 57.488 56.100 -0.038 0.000 0.976 187 R CB -0.239 30.006 30.300 -0.093 0.000 0.870 187 R HN 0.435 nan 8.270 nan 0.000 0.445 188 H N -0.236 118.837 119.070 0.005 0.000 2.387 188 H HA -0.109 4.442 4.556 -0.008 0.000 0.299 188 H C 1.828 177.158 175.328 0.004 0.000 1.099 188 H CA 2.175 58.224 56.048 0.001 0.000 1.315 188 H CB 0.265 30.025 29.762 -0.004 0.000 1.380 188 H HN 0.192 nan 8.280 nan 0.000 0.513 189 K N -0.653 119.821 120.400 0.123 0.000 2.029 189 K HA -0.043 4.273 4.320 -0.008 0.000 0.205 189 K C 2.279 178.907 176.600 0.048 0.000 1.042 189 K CA 1.624 57.954 56.287 0.072 0.000 0.949 189 K CB 0.034 32.568 32.500 0.056 0.000 0.740 189 K HN 0.344 nan 8.250 nan 0.000 0.442 190 T N -2.333 112.244 114.554 0.039 0.000 3.081 190 T HA 0.126 4.472 4.350 -0.008 0.000 0.255 190 T C 1.486 176.199 174.700 0.022 0.000 1.113 190 T CA 0.535 62.653 62.100 0.030 0.000 1.082 190 T CB 0.141 69.029 68.868 0.034 0.000 0.939 190 T HN 0.392 nan 8.240 nan 0.000 0.506 191 G N 1.734 110.542 108.800 0.014 0.000 2.166 191 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.260 191 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.260 191 G C 0.069 174.971 174.900 0.002 0.000 0.986 191 G CA 0.095 45.196 45.100 0.001 0.000 0.683 191 G HN 0.658 nan 8.290 nan 0.000 0.527 192 R N -0.391 120.118 120.500 0.016 0.000 2.795 192 R HA 0.658 4.993 4.340 -0.008 0.000 0.275 192 R C 0.514 176.854 176.300 0.065 0.000 0.981 192 R CA -0.111 56.011 56.100 0.038 0.000 0.917 192 R CB 1.395 31.724 30.300 0.048 0.000 1.202 192 R HN 0.381 nan 8.270 nan 0.000 0.469 193 G N 0.549 109.417 108.800 0.114 0.000 2.476 193 G HA2 0.424 4.380 3.960 -0.008 0.000 0.286 193 G HA3 0.424 4.380 3.960 -0.008 0.000 0.286 193 G C -0.589 174.490 174.900 0.298 0.000 1.177 193 G CA -0.224 44.985 45.100 0.181 0.000 0.870 193 G HN 0.327 nan 8.290 nan 0.000 0.528 194 Q N -0.800 119.111 119.800 0.186 0.000 2.496 194 Q HA 0.343 4.679 4.340 -0.008 0.000 0.286 194 Q C -0.733 175.025 176.000 -0.403 0.000 1.103 194 Q CA -0.916 54.923 55.803 0.059 0.000 0.813 194 Q CB 2.817 31.554 28.738 -0.001 0.000 1.444 194 Q HN 0.564 nan 8.270 nan 0.000 0.443 195 K N 0.982 120.862 120.400 -0.868 0.000 2.201 195 K HA 0.452 4.767 4.320 -0.008 0.000 0.278 195 K C -1.142 175.205 176.600 -0.421 0.000 1.027 195 K CA -0.286 55.443 56.287 -0.930 0.000 0.909 195 K CB 0.781 32.468 32.500 -1.355 0.000 1.062 195 K HN 0.351 nan 8.250 nan 0.000 0.465 196 V N 1.466 121.208 119.914 -0.287 0.000 2.735 196 V HA 0.838 4.953 4.120 -0.008 0.000 0.310 196 V C -0.746 175.265 176.094 -0.137 0.000 1.061 196 V CA -1.126 61.076 62.300 -0.165 0.000 0.913 196 V CB 1.360 33.121 31.823 -0.102 0.000 1.005 196 V HN 0.908 nan 8.190 nan 0.000 0.428 197 A N 2.883 125.642 122.820 -0.101 0.000 2.455 197 A HA 0.889 5.204 4.320 -0.008 0.000 0.300 197 A C -1.270 176.280 177.584 -0.056 0.000 1.040 197 A CA -0.614 51.375 52.037 -0.079 0.000 0.697 197 A CB 2.125 21.076 19.000 -0.082 0.000 1.265 197 A HN 0.835 nan 8.150 nan 0.000 0.407 198 V N 1.738 121.622 119.914 -0.051 0.000 2.487 198 V HA 0.667 4.782 4.120 -0.008 0.000 0.298 198 V C 0.546 176.595 176.094 -0.075 0.000 1.028 198 V CA -0.299 61.969 62.300 -0.054 0.000 0.860 198 V CB 1.476 33.282 31.823 -0.029 0.000 0.991 198 V HN 1.313 nan 8.190 nan 0.000 0.427 199 A N 5.041 127.805 122.820 -0.093 0.000 2.331 199 A HA 0.588 4.903 4.320 -0.008 0.000 0.283 199 A C 1.034 178.517 177.584 -0.168 0.000 1.142 199 A CA -0.409 51.553 52.037 -0.126 0.000 0.812 199 A CB 0.571 19.498 19.000 -0.121 0.000 1.074 199 A HN 0.910 nan 8.150 nan 0.000 0.497 200 M N 0.834 120.318 119.600 -0.194 0.000 2.149 200 M HA -0.217 4.258 4.480 -0.008 0.000 0.261 200 M C 2.261 178.422 176.300 -0.231 0.000 1.064 200 M CA 2.012 57.196 55.300 -0.194 0.000 1.102 200 M CB -0.278 32.208 32.600 -0.189 0.000 1.369 200 M HN 0.984 nan 8.290 nan 0.000 0.408 201 Q N 0.721 120.323 119.800 -0.330 0.000 2.061 201 Q HA -0.238 4.097 4.340 -0.008 0.000 0.204 201 Q C 1.215 177.107 176.000 -0.180 0.000 0.984 201 Q CA 1.964 57.591 55.803 -0.294 0.000 0.846 201 Q CB 0.028 28.531 28.738 -0.392 0.000 0.902 201 Q HN 0.467 nan 8.270 nan 0.000 0.421 202 D N -0.155 120.142 120.400 -0.170 0.000 2.149 202 D HA -0.074 4.561 4.640 -0.008 0.000 0.201 202 D C 1.646 177.818 176.300 -0.213 0.000 0.972 202 D CA 1.196 55.112 54.000 -0.140 0.000 0.835 202 D CB -0.258 40.475 40.800 -0.112 0.000 0.966 202 D HN 0.389 nan 8.370 nan 0.000 0.476 203 A N 0.561 123.208 122.820 -0.288 0.000 1.930 203 A HA -0.113 4.202 4.320 -0.008 0.000 0.217 203 A C 2.450 179.873 177.584 -0.268 0.000 1.175 203 A CA 0.995 52.736 52.037 -0.493 0.000 0.627 203 A CB -0.661 18.088 19.000 -0.418 0.000 0.815 203 A HN 0.136 nan 8.150 nan 0.000 0.443 204 V N -0.058 119.763 119.914 -0.155 0.000 2.295 204 V HA -0.240 3.875 4.120 -0.008 0.000 0.246 204 V C 2.487 178.544 176.094 -0.060 0.000 1.049 204 V CA 1.834 64.085 62.300 -0.081 0.000 1.024 204 V CB -0.676 31.103 31.823 -0.072 0.000 0.648 204 V HN 0.605 nan 8.190 nan 0.000 0.447 205 L N 0.333 121.513 121.223 -0.071 0.000 2.079 205 L HA -0.246 4.090 4.340 -0.008 0.000 0.210 205 L C 2.462 179.317 176.870 -0.025 0.000 1.081 205 L CA 2.010 56.829 54.840 -0.035 0.000 0.752 205 L CB -0.561 41.480 42.059 -0.028 0.000 0.896 205 L HN 0.548 nan 8.230 nan 0.000 0.433 206 N N 0.056 118.725 118.700 -0.052 0.000 2.166 206 N HA -0.183 4.552 4.740 -0.008 0.000 0.186 206 N C 1.812 177.342 175.510 0.034 0.000 1.019 206 N CA 0.836 53.880 53.050 -0.011 0.000 0.856 206 N CB 0.100 38.567 38.487 -0.033 0.000 0.993 206 N HN 0.359 nan 8.380 nan 0.000 0.426 207 L N 0.609 121.852 121.223 0.032 0.000 2.492 207 L HA 0.036 4.371 4.340 -0.008 0.000 0.223 207 L C 1.256 178.143 176.870 0.027 0.000 1.132 207 L CA 0.317 55.184 54.840 0.045 0.000 0.850 207 L CB 0.318 42.408 42.059 0.053 0.000 0.966 207 L HN 0.055 nan 8.230 nan 0.000 0.454 208 V N -0.654 119.272 119.914 0.020 0.000 3.342 208 V HA 0.042 4.157 4.120 -0.008 0.000 0.322 208 V C 2.141 178.254 176.094 0.031 0.000 1.370 208 V CA 0.141 62.456 62.300 0.025 0.000 1.170 208 V CB -0.023 31.813 31.823 0.022 0.000 1.101 208 V HN 0.360 nan 8.190 nan 0.000 0.442 209 R N 1.705 122.223 120.500 0.029 0.000 2.113 209 R HA -0.234 4.101 4.340 -0.008 0.000 0.244 209 R C 2.224 178.545 176.300 0.036 0.000 1.142 209 R CA 2.603 58.720 56.100 0.030 0.000 0.953 209 R CB -0.375 29.942 30.300 0.028 0.000 0.860 209 R HN 0.697 nan 8.270 nan 0.000 0.438 210 I N -0.856 119.739 120.570 0.041 0.000 2.530 210 I HA -0.192 3.973 4.170 -0.008 0.000 0.257 210 I C 1.469 177.631 176.117 0.074 0.000 1.179 210 I CA 1.402 62.734 61.300 0.053 0.000 1.440 210 I CB -0.167 37.865 38.000 0.053 0.000 1.087 210 I HN -0.055 nan 8.210 nan 0.000 0.440 211 K N 0.850 121.295 120.400 0.074 0.000 2.243 211 K HA 0.117 4.432 4.320 -0.008 0.000 0.201 211 K C 2.014 178.654 176.600 0.066 0.000 1.051 211 K CA 0.811 57.153 56.287 0.092 0.000 0.970 211 K CB -0.343 32.212 32.500 0.092 0.000 0.755 211 K HN 0.330 nan 8.250 nan 0.000 0.465 212 L N 1.791 123.043 121.223 0.048 0.000 2.156 212 L HA -0.004 4.331 4.340 -0.008 0.000 0.208 212 L C 2.492 179.378 176.870 0.028 0.000 1.095 212 L CA 1.379 56.240 54.840 0.035 0.000 0.770 212 L CB -0.364 41.712 42.059 0.029 0.000 0.914 212 L HN 0.039 nan 8.230 nan 0.000 0.439 213 R N -0.346 120.173 120.500 0.031 0.000 2.096 213 R HA -0.210 4.125 4.340 -0.008 0.000 0.240 213 R C 1.722 178.035 176.300 0.021 0.000 1.139 213 R CA 2.215 58.330 56.100 0.025 0.000 0.952 213 R CB -0.427 29.893 30.300 0.032 0.000 0.854 213 R HN 0.390 nan 8.270 nan 0.000 0.436 214 D N 0.012 120.436 120.400 0.040 0.000 2.144 214 D HA -0.159 4.476 4.640 -0.008 0.000 0.200 214 D C 1.900 178.187 176.300 -0.021 0.000 0.978 214 D CA 0.991 55.002 54.000 0.019 0.000 0.833 214 D CB -0.261 40.586 40.800 0.078 0.000 0.961 214 D HN 0.239 nan 8.370 nan 0.000 0.470 215 Q N 0.830 120.633 119.800 0.004 0.000 2.124 215 Q HA -0.140 4.195 4.340 -0.008 0.000 0.202 215 Q C 1.893 177.885 176.000 -0.013 0.000 0.977 215 Q CA 1.544 57.347 55.803 -0.000 0.000 0.850 215 Q CB -0.124 28.625 28.738 0.018 0.000 0.901 215 Q HN 0.354 nan 8.270 nan 0.000 0.429 216 Q N -0.815 118.979 119.800 -0.010 0.000 2.123 216 Q HA -0.033 4.302 4.340 -0.008 0.000 0.199 216 Q C 2.172 178.154 176.000 -0.031 0.000 0.966 216 Q CA 0.973 56.767 55.803 -0.015 0.000 0.845 216 Q CB -0.025 28.709 28.738 -0.007 0.000 0.907 216 Q HN 0.300 nan 8.270 nan 0.000 0.439 217 R N 0.303 120.779 120.500 -0.040 0.000 2.091 217 R HA -0.164 4.171 4.340 -0.008 0.000 0.238 217 R C 2.243 178.484 176.300 -0.097 0.000 1.136 217 R CA 1.150 57.211 56.100 -0.064 0.000 0.959 217 R CB -0.358 29.902 30.300 -0.067 0.000 0.856 217 R HN 0.164 nan 8.270 nan 0.000 0.437 218 L N 1.379 122.536 121.223 -0.110 0.000 2.056 218 L HA -0.117 4.219 4.340 -0.008 0.000 0.207 218 L C 1.754 178.583 176.870 -0.068 0.000 1.078 218 L CA 1.808 56.573 54.840 -0.126 0.000 0.749 218 L CB -0.284 41.712 42.059 -0.105 0.000 0.901 218 L HN 0.095 nan 8.230 nan 0.000 0.433 219 E N -0.724 119.451 120.200 -0.041 0.000 2.110 219 E HA -0.222 4.123 4.350 -0.008 0.000 0.193 219 E C 2.263 178.845 176.600 -0.029 0.000 0.988 219 E CA 1.286 57.672 56.400 -0.024 0.000 0.804 219 E CB -0.050 29.642 29.700 -0.013 0.000 0.745 219 E HN 0.475 nan 8.360 nan 0.000 0.458 220 R N -0.430 120.048 120.500 -0.037 0.000 2.119 220 R HA -0.038 4.297 4.340 -0.008 0.000 0.222 220 R C 2.203 178.476 176.300 -0.044 0.000 1.088 220 R CA 1.701 57.780 56.100 -0.035 0.000 0.984 220 R CB 0.089 30.369 30.300 -0.033 0.000 0.884 220 R HN 0.230 nan 8.270 nan 0.000 0.447 221 T N -5.423 109.093 114.554 -0.064 0.000 2.975 221 T HA 0.256 4.601 4.350 -0.008 0.000 0.261 221 T C 1.351 175.999 174.700 -0.088 0.000 0.984 221 T CA 0.395 62.450 62.100 -0.075 0.000 0.911 221 T CB 1.259 70.073 68.868 -0.090 0.000 1.127 221 T HN 0.297 nan 8.240 nan 0.000 0.514 222 G N 1.388 110.132 108.800 -0.093 0.000 2.179 222 G HA2 -0.206 3.750 3.960 -0.008 0.000 0.260 222 G HA3 -0.206 3.750 3.960 -0.008 0.000 0.260 222 G C -0.094 174.715 174.900 -0.151 0.000 0.977 222 G CA 0.391 45.446 45.100 -0.074 0.000 0.641 222 G HN 0.861 nan 8.290 nan 0.000 0.533 223 I N -0.364 120.012 120.570 -0.323 0.000 2.913 223 I HA 0.637 4.803 4.170 -0.008 0.000 0.302 223 I C -1.161 174.466 176.117 -0.818 0.000 1.246 223 I CA -1.415 59.488 61.300 -0.662 0.000 1.010 223 I CB 1.782 39.581 38.000 -0.335 0.000 1.259 223 I HN -0.030 nan 8.210 nan 0.000 0.434 224 L N 7.021 127.423 121.223 -1.369 0.000 2.401 224 L HA 0.491 4.827 4.340 -0.008 0.000 0.263 224 L C 0.908 177.613 176.870 -0.275 0.000 1.004 224 L CA -0.375 54.058 54.840 -0.680 0.000 0.881 224 L CB 1.553 43.164 42.059 -0.746 0.000 1.219 224 L HN 0.788 nan 8.230 nan 0.000 0.441 225 A N 2.085 124.836 122.820 -0.115 0.000 2.019 225 A HA -0.142 4.173 4.320 -0.008 0.000 0.219 225 A C 2.009 179.627 177.584 0.057 0.000 1.164 225 A CA 1.556 53.577 52.037 -0.026 0.000 0.644 225 A CB -0.140 18.838 19.000 -0.037 0.000 0.805 225 A HN 0.806 nan 8.150 nan 0.000 0.449 226 E N -1.231 119.068 120.200 0.165 0.000 2.481 226 E HA -0.055 4.290 4.350 -0.008 0.000 0.195 226 E C -0.545 176.210 176.600 0.259 0.000 1.047 226 E CA -0.138 56.375 56.400 0.189 0.000 0.867 226 E CB -0.345 29.540 29.700 0.308 0.000 0.858 226 E HN 0.528 nan 8.360 nan 0.000 0.513 227 Y N 1.383 121.786 120.300 0.173 0.000 2.304 227 Y HA 0.191 4.736 4.550 -0.008 0.000 0.327 227 Y C -1.282 174.717 175.900 0.165 0.000 1.209 227 Y CA -2.269 55.977 58.100 0.242 0.000 1.299 227 Y CB 0.797 39.507 38.460 0.416 0.000 1.249 227 Y HN -0.130 nan 8.280 nan 0.000 0.519 228 P HA -0.233 nan 4.420 nan 0.000 0.217 228 P C 0.865 178.149 177.300 -0.026 0.000 1.151 228 P CA 1.808 64.945 63.100 0.062 0.000 0.849 228 P CB 0.297 31.986 31.700 -0.019 0.000 0.787 229 Q N -1.147 118.604 119.800 -0.081 0.000 2.364 229 Q HA 0.007 4.342 4.340 -0.008 0.000 0.207 229 Q C 1.943 177.896 176.000 -0.079 0.000 0.970 229 Q CA 1.436 57.077 55.803 -0.269 0.000 0.888 229 Q CB -0.786 27.597 28.738 -0.592 0.000 0.951 229 Q HN 0.215 nan 8.270 nan 0.000 0.469 230 A N -0.268 122.671 122.820 0.199 0.000 2.275 230 A HA 0.036 4.351 4.320 -0.008 0.000 0.212 230 A C 0.163 177.769 177.584 0.035 0.000 1.201 230 A CA -0.119 52.042 52.037 0.207 0.000 0.843 230 A CB 0.299 19.461 19.000 0.271 0.000 0.873 230 A HN 0.067 nan 8.150 nan 0.000 0.492 231 Q N 0.944 120.737 119.800 -0.012 0.000 2.279 231 Q HA 0.305 4.640 4.340 -0.008 0.000 0.256 231 Q C -2.670 173.290 176.000 -0.067 0.000 0.937 231 Q CA -2.502 53.258 55.803 -0.071 0.000 0.933 231 Q CB 0.131 28.795 28.738 -0.124 0.000 1.189 231 Q HN 0.132 nan 8.270 nan 0.000 0.417 232 P HA -0.055 nan 4.420 nan 0.000 0.260 232 P C -0.570 176.688 177.300 -0.070 0.000 1.185 232 P CA 0.279 63.331 63.100 -0.079 0.000 0.763 232 P CB 0.053 31.710 31.700 -0.071 0.000 0.776 233 N N 0.871 119.485 118.700 -0.143 0.000 2.716 233 N HA -0.277 4.458 4.740 -0.008 0.000 0.250 233 N C 0.019 175.462 175.510 -0.112 0.000 1.033 233 N CA 0.284 53.215 53.050 -0.198 0.000 0.727 233 N CB -1.497 36.984 38.487 -0.011 0.000 0.950 233 N HN 0.423 nan 8.380 nan 0.000 0.541 234 F N 0.128 119.877 119.950 -0.335 0.000 2.480 234 F HA 0.498 5.020 4.527 -0.009 0.000 0.280 234 F C 1.036 176.699 175.800 -0.228 0.000 1.002 234 F CA 0.669 58.558 58.000 -0.186 0.000 1.325 234 F CB -0.091 38.788 39.000 -0.200 0.000 1.134 234 F HN 0.081 nan 8.300 nan 0.000 0.646 235 A N 0.709 123.072 122.820 -0.763 0.000 2.310 235 A HA 0.553 4.869 4.320 -0.008 0.000 0.299 235 A C -1.515 175.618 177.584 -0.753 0.000 1.147 235 A CA -0.120 51.369 52.037 -0.913 0.000 0.818 235 A CB -0.281 17.960 19.000 -1.266 0.000 1.096 235 A HN 0.272 nan 8.150 nan 0.000 0.495 236 F N 0.543 120.408 119.950 -0.142 0.000 2.576 236 F HA 0.405 4.928 4.527 -0.008 0.000 0.313 236 F C 0.351 176.230 175.800 0.131 0.000 1.078 236 F CA -0.799 57.193 58.000 -0.013 0.000 0.921 236 F CB 1.873 40.874 39.000 0.002 0.000 1.232 236 F HN 0.760 nan 8.300 nan 0.000 0.459 237 D N 0.495 121.051 120.400 0.260 0.000 2.398 237 D HA 0.215 4.850 4.640 -0.008 0.000 0.264 237 D C 1.152 177.565 176.300 0.190 0.000 1.263 237 D CA -0.359 53.775 54.000 0.222 0.000 1.037 237 D CB 0.528 41.408 40.800 0.132 0.000 1.101 237 D HN 0.384 nan 8.370 nan 0.000 0.551 238 R N -0.447 120.131 120.500 0.130 0.000 2.103 238 R HA -0.067 4.268 4.340 -0.008 0.000 0.242 238 R C -0.002 176.339 176.300 0.069 0.000 1.142 238 R CA 1.167 57.318 56.100 0.084 0.000 0.960 238 R CB -0.546 29.790 30.300 0.060 0.000 0.858 238 R HN 0.612 nan 8.270 nan 0.000 0.439 239 D N -0.520 119.924 120.400 0.074 0.000 2.312 239 D HA 0.120 4.756 4.640 -0.008 0.000 0.248 239 D C 0.282 176.623 176.300 0.068 0.000 1.086 239 D CA 0.000 54.034 54.000 0.057 0.000 0.948 239 D CB 1.048 41.879 40.800 0.051 0.000 1.162 239 D HN 0.122 nan 8.370 nan 0.000 0.446 240 G N 1.014 109.839 108.800 0.040 0.000 2.985 240 G HA2 0.198 4.153 3.960 -0.008 0.000 0.282 240 G HA3 0.198 4.153 3.960 -0.008 0.000 0.282 240 G C -0.198 174.776 174.900 0.125 0.000 0.791 240 G CA -0.297 44.817 45.100 0.024 0.000 1.934 240 G HN 0.370 nan 8.290 nan 0.000 0.563 241 N N 1.912 120.787 118.700 0.292 0.000 2.397 241 N HA 0.354 5.089 4.740 -0.008 0.000 0.291 241 N C -2.856 172.794 175.510 0.235 0.000 1.065 241 N CA -1.340 51.857 53.050 0.246 0.000 0.884 241 N CB 3.409 41.969 38.487 0.121 0.000 1.551 241 N HN 0.143 nan 8.380 nan 0.000 0.487 242 P HA 0.093 nan 4.420 nan 0.000 0.271 242 P C -0.850 176.306 177.300 -0.240 0.000 1.216 242 P CA -0.040 62.889 63.100 -0.286 0.000 0.776 242 P CB 1.348 32.921 31.700 -0.211 0.000 0.881 243 L N 2.254 123.257 121.223 -0.368 0.000 2.325 243 L HA 0.537 4.872 4.340 -0.008 0.000 0.278 243 L C 0.695 177.397 176.870 -0.281 0.000 1.023 243 L CA -0.074 54.596 54.840 -0.284 0.000 0.811 243 L CB 1.726 43.583 42.059 -0.337 0.000 1.249 243 L HN 0.627 nan 8.230 nan 0.000 0.431 244 S N 0.869 116.426 115.700 -0.239 0.000 2.643 244 S HA 0.401 4.866 4.470 -0.008 0.000 0.270 244 S C -0.033 174.425 174.600 -0.238 0.000 1.166 244 S CA -0.678 57.405 58.200 -0.194 0.000 0.815 244 S CB 0.684 63.831 63.200 -0.087 0.000 1.139 244 S HN 0.381 nan 8.310 nan 0.000 0.472 245 F N 1.312 121.225 119.950 -0.062 0.000 2.802 245 F HA 0.210 4.732 4.527 -0.008 0.000 0.300 245 F C 0.509 176.283 175.800 -0.043 0.000 1.168 245 F CA 0.066 58.033 58.000 -0.054 0.000 1.433 245 F CB -0.135 38.827 39.000 -0.064 0.000 1.115 245 F HN 0.486 nan 8.300 nan 0.000 0.582 246 D N 0.690 121.135 120.400 0.075 0.000 2.531 246 D HA -0.085 4.550 4.640 -0.008 0.000 0.239 246 D C 0.743 177.051 176.300 0.014 0.000 1.144 246 D CA 0.716 54.736 54.000 0.035 0.000 0.869 246 D CB 0.084 40.887 40.800 0.005 0.000 1.160 246 D HN 0.120 nan 8.370 nan 0.000 0.484 247 N N 0.065 118.780 118.700 0.025 0.000 2.778 247 N HA -0.203 4.532 4.740 -0.008 0.000 0.249 247 N C -0.807 174.711 175.510 0.013 0.000 1.069 247 N CA 0.551 53.610 53.050 0.015 0.000 0.831 247 N CB -0.785 37.703 38.487 0.002 0.000 1.142 247 N HN 0.466 nan 8.380 nan 0.000 0.573 248 I N 0.503 121.092 120.570 0.032 0.000 2.307 248 I HA 0.184 4.350 4.170 -0.008 0.000 0.289 248 I C 1.273 177.455 176.117 0.109 0.000 1.021 248 I CA -0.112 61.215 61.300 0.045 0.000 1.224 248 I CB 1.167 39.139 38.000 -0.046 0.000 1.376 248 I HN 0.156 nan 8.210 nan 0.000 0.470 249 T N -0.275 114.320 114.554 0.068 0.000 3.044 249 T HA 0.151 4.496 4.350 -0.008 0.000 0.260 249 T C 0.513 175.244 174.700 0.050 0.000 1.019 249 T CA -0.291 61.843 62.100 0.057 0.000 0.921 249 T CB 0.383 69.273 68.868 0.037 0.000 1.053 249 T HN 0.387 nan 8.240 nan 0.000 0.533 250 S N 0.802 116.537 115.700 0.058 0.000 2.536 250 S HA 0.576 5.041 4.470 -0.008 0.000 0.287 250 S C -0.328 174.313 174.600 0.069 0.000 1.101 250 S CA -0.585 57.648 58.200 0.055 0.000 0.950 250 S CB 1.599 64.829 63.200 0.051 0.000 1.056 250 S HN 0.232 nan 8.310 nan 0.000 0.481 251 V N 7.019 126.971 119.914 0.063 0.000 2.555 251 V HA 0.116 4.231 4.120 -0.008 0.000 0.299 251 V C -1.516 174.654 176.094 0.128 0.000 1.012 251 V CA -0.304 62.039 62.300 0.072 0.000 1.180 251 V CB -0.563 31.312 31.823 0.087 0.000 0.887 251 V HN 0.709 nan 8.190 nan 0.000 0.476 252 P HA 0.353 nan 4.420 nan 0.000 0.280 252 P C -0.498 176.990 177.300 0.313 0.000 1.272 252 P CA -0.936 62.283 63.100 0.199 0.000 0.819 252 P CB 0.976 32.758 31.700 0.137 0.000 1.122 253 R N -0.543 120.112 120.500 0.258 0.000 2.491 253 R HA 0.402 4.737 4.340 -0.008 0.000 0.283 253 R C 1.160 177.665 176.300 0.342 0.000 1.072 253 R CA 0.178 56.412 56.100 0.224 0.000 1.048 253 R CB 0.075 30.453 30.300 0.131 0.000 0.983 253 R HN 0.664 nan 8.270 nan 0.000 0.450 254 G N 1.431 110.355 108.800 0.208 0.000 3.993 254 G HA2 0.311 4.266 3.960 -0.008 0.000 0.294 254 G HA3 0.311 4.266 3.960 -0.008 0.000 0.294 254 G C 0.798 175.800 174.900 0.169 0.000 1.043 254 G CA 0.157 45.417 45.100 0.266 0.000 0.839 254 G HN 0.919 nan 8.290 nan 0.000 0.516 255 G N 1.694 110.282 108.800 -0.354 0.000 2.685 255 G HA2 -0.399 3.556 3.960 -0.008 0.000 0.329 255 G HA3 -0.399 3.556 3.960 -0.008 0.000 0.329 255 G C 0.806 175.204 174.900 -0.836 0.000 1.271 255 G CA 0.581 44.841 45.100 -1.400 0.000 1.003 255 G HN 0.398 nan 8.290 nan 0.000 0.549 256 N N 2.366 120.451 118.700 -1.026 0.000 2.320 256 N HA 0.499 5.235 4.740 -0.008 0.000 0.237 256 N C 0.875 176.140 175.510 -0.408 0.000 1.129 256 N CA 0.734 53.276 53.050 -0.848 0.000 0.854 256 N CB 0.195 38.022 38.487 -1.100 0.000 1.083 256 N HN 0.885 nan 8.380 nan 0.000 0.504 257 A N -0.446 122.376 122.820 0.004 0.000 2.429 257 A HA 0.427 4.742 4.320 -0.008 0.000 0.242 257 A C 1.674 179.359 177.584 0.168 0.000 1.088 257 A CA 0.323 52.525 52.037 0.273 0.000 0.784 257 A CB -0.045 19.075 19.000 0.198 0.000 1.038 257 A HN 0.282 nan 8.150 nan 0.000 0.501 258 G N -0.345 108.591 108.800 0.227 0.000 2.432 258 G HA2 0.243 4.198 3.960 -0.008 0.000 0.219 258 G HA3 0.243 4.198 3.960 -0.008 0.000 0.219 258 G C 1.421 176.366 174.900 0.075 0.000 1.135 258 G CA 1.155 46.385 45.100 0.217 0.000 0.767 258 G HN 2.369 nan 8.290 nan 0.000 0.550 259 G N -1.584 107.227 108.800 0.019 0.000 2.205 259 G HA2 0.094 4.049 3.960 -0.008 0.000 0.261 259 G HA3 0.094 4.049 3.960 -0.008 0.000 0.261 259 G C 0.707 175.639 174.900 0.055 0.000 0.980 259 G CA 1.018 46.118 45.100 0.000 0.000 0.632 259 G HN 1.554 nan 8.290 nan 0.000 0.533 260 G N -1.771 107.076 108.800 0.078 0.000 3.107 260 G HA2 0.635 4.591 3.960 -0.008 0.000 0.233 260 G HA3 0.635 4.591 3.960 -0.008 0.000 0.233 260 G C 1.018 175.969 174.900 0.086 0.000 1.168 260 G CA 0.746 45.892 45.100 0.076 0.000 0.801 260 G HN 1.177 nan 8.290 nan 0.000 0.605 261 G N -0.959 107.856 108.800 0.025 0.000 2.650 261 G HA2 0.190 4.145 3.960 -0.008 0.000 0.214 261 G HA3 0.190 4.145 3.960 -0.008 0.000 0.214 261 G C 0.519 175.400 174.900 -0.032 0.000 1.136 261 G CA 0.458 45.515 45.100 -0.071 0.000 0.789 261 G HN 0.329 nan 8.290 nan 0.000 0.536 262 Q N 1.045 120.904 119.800 0.099 0.000 2.456 262 Q HA 0.238 4.573 4.340 -0.008 0.000 0.252 262 Q C -2.675 173.492 176.000 0.278 0.000 1.042 262 Q CA -1.820 54.089 55.803 0.177 0.000 0.766 262 Q CB 2.171 30.988 28.738 0.131 0.000 1.196 262 Q HN 0.088 nan 8.270 nan 0.000 0.504 263 P HA 0.062 nan 4.420 nan 0.000 0.266 263 P C -0.134 177.467 177.300 0.502 0.000 1.193 263 P CA 0.302 63.653 63.100 0.417 0.000 0.770 263 P CB 0.708 32.648 31.700 0.400 0.000 0.836 264 G N 0.594 109.671 108.800 0.462 0.000 2.645 264 G HA2 0.576 4.531 3.960 -0.008 0.000 0.292 264 G HA3 0.576 4.531 3.960 -0.008 0.000 0.292 264 G C -2.405 172.246 174.900 -0.415 0.000 1.415 264 G CA -0.472 44.745 45.100 0.194 0.000 0.785 264 G HN 0.513 nan 8.290 nan 0.000 0.483 265 W N -0.117 120.347 121.300 -1.395 0.000 3.025 265 W HA 0.586 5.242 4.660 -0.008 0.000 0.343 265 W C -1.607 174.377 176.519 -0.893 0.000 1.246 265 W CA -0.913 55.754 57.345 -1.130 0.000 1.178 265 W CB 2.342 30.990 29.460 -1.353 0.000 1.463 265 W HN 0.547 nan 8.180 nan 0.000 0.578 266 M N 3.742 122.915 119.600 -0.712 0.000 2.063 266 M HA 0.433 4.909 4.480 -0.008 0.000 0.348 266 M C -1.504 174.840 176.300 0.073 0.000 1.180 266 M CA 0.079 55.235 55.300 -0.241 0.000 1.059 266 M CB 0.205 32.643 32.600 -0.269 0.000 1.544 266 M HN 0.168 nan 8.290 nan 0.000 0.447 267 L N 4.873 126.237 121.223 0.236 0.000 2.322 267 L HA 0.541 4.877 4.340 -0.008 0.000 0.281 267 L C 0.077 177.089 176.870 0.237 0.000 1.014 267 L CA -1.057 53.958 54.840 0.292 0.000 0.815 267 L CB 1.566 43.836 42.059 0.352 0.000 1.247 267 L HN 0.600 nan 8.230 nan 0.000 0.421 268 K N 1.174 121.569 120.400 -0.008 0.000 2.380 268 K HA 0.341 4.656 4.320 -0.008 0.000 0.267 268 K C -0.689 175.835 176.600 -0.126 0.000 0.990 268 K CA -0.220 55.816 56.287 -0.418 0.000 0.946 268 K CB 0.683 32.746 32.500 -0.727 0.000 0.937 268 K HN 0.544 nan 8.250 nan 0.000 0.491 269 C N 0.689 119.894 119.300 -0.158 0.000 3.108 269 C HA 0.320 4.775 4.460 -0.008 0.000 0.321 269 C C -0.382 174.644 174.990 0.061 0.000 1.357 269 C CA -1.150 57.861 59.018 -0.012 0.000 1.562 269 C CB 1.502 29.195 27.740 -0.079 0.000 2.003 269 C HN 0.851 nan 8.230 nan 0.000 0.460 270 K N 0.550 120.971 120.400 0.035 0.000 2.511 270 K HA 0.344 4.659 4.320 -0.008 0.000 0.280 270 K C 1.029 177.628 176.600 -0.001 0.000 1.008 270 K CA 1.715 58.017 56.287 0.025 0.000 1.050 270 K CB -0.387 32.105 32.500 -0.015 0.000 0.889 270 K HN 1.324 nan 8.250 nan 0.000 0.484 271 G N 4.428 113.200 108.800 -0.047 0.000 2.176 271 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.232 271 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.232 271 G C 0.638 175.475 174.900 -0.104 0.000 0.986 271 G CA 0.344 45.390 45.100 -0.090 0.000 0.643 271 G HN 0.914 nan 8.290 nan 0.000 0.522 272 W N 1.065 122.286 121.300 -0.131 0.000 2.392 272 W HA 0.025 4.686 4.660 0.001 0.000 0.279 272 W C 1.178 177.674 176.519 -0.038 0.000 1.225 272 W CA 1.474 58.721 57.345 -0.164 0.000 1.233 272 W CB -0.567 28.672 29.460 -0.368 0.000 1.122 272 W HN 0.395 nan 8.180 nan 0.000 0.561 273 E N 1.058 120.800 120.200 -0.763 0.000 2.150 273 E HA -0.142 4.203 4.350 -0.008 0.000 0.193 273 E C 2.304 178.770 176.600 -0.222 0.000 0.985 273 E CA 2.793 58.824 56.400 -0.616 0.000 0.814 273 E CB -0.616 28.613 29.700 -0.785 0.000 0.752 273 E HN 0.375 nan 8.360 nan 0.000 0.466 274 T N -2.556 111.894 114.554 -0.173 0.000 3.014 274 T HA 0.053 4.399 4.350 -0.008 0.000 0.250 274 T C 0.423 175.116 174.700 -0.012 0.000 1.060 274 T CA -0.108 61.945 62.100 -0.078 0.000 1.040 274 T CB 0.333 69.150 68.868 -0.086 0.000 0.971 274 T HN -0.132 nan 8.240 nan 0.000 0.497 275 D N 0.813 121.224 120.400 0.020 0.000 2.469 275 D HA 0.592 5.228 4.640 -0.008 0.000 0.251 275 D C 1.034 177.430 176.300 0.160 0.000 1.173 275 D CA -0.335 53.707 54.000 0.070 0.000 0.882 275 D CB 1.726 42.556 40.800 0.050 0.000 1.129 275 D HN 0.132 nan 8.370 nan 0.000 0.549 276 A N 3.376 126.293 122.820 0.161 0.000 2.024 276 A HA -0.153 4.162 4.320 -0.008 0.000 0.220 276 A C 1.047 178.805 177.584 0.290 0.000 1.164 276 A CA 1.237 53.404 52.037 0.217 0.000 0.643 276 A CB 0.131 19.202 19.000 0.118 0.000 0.806 276 A HN 0.474 nan 8.150 nan 0.000 0.451 277 D N -0.954 119.588 120.400 0.236 0.000 2.501 277 D HA 0.147 4.783 4.640 -0.008 0.000 0.226 277 D C -0.026 176.436 176.300 0.269 0.000 1.198 277 D CA 0.144 54.286 54.000 0.236 0.000 0.830 277 D CB 0.249 41.117 40.800 0.113 0.000 1.014 277 D HN 0.167 nan 8.370 nan 0.000 0.496 278 S N 0.739 116.597 115.700 0.263 0.000 3.869 278 S HA 0.246 4.711 4.470 -0.008 0.000 0.241 278 S C -1.006 173.510 174.600 -0.141 0.000 1.363 278 S CA -0.227 57.998 58.200 0.041 0.000 0.894 278 S CB -0.587 62.610 63.200 -0.006 0.000 1.519 278 S HN 0.042 nan 8.310 nan 0.000 0.470 279 Y N 0.330 120.628 120.300 -0.004 0.000 2.609 279 Y HA 0.522 5.067 4.550 -0.009 0.000 0.336 279 Y C -0.188 175.703 175.900 -0.015 0.000 1.129 279 Y CA -1.174 56.934 58.100 0.013 0.000 1.040 279 Y CB 1.640 40.115 38.460 0.024 0.000 1.310 279 Y HN 0.235 nan 8.280 nan 0.000 0.460 280 V N -1.390 118.642 119.914 0.195 0.000 2.960 280 V HA 0.612 4.727 4.120 -0.008 0.000 0.315 280 V C -1.743 174.507 176.094 0.259 0.000 1.087 280 V CA -1.217 61.182 62.300 0.164 0.000 0.982 280 V CB 2.209 34.074 31.823 0.070 0.000 1.039 280 V HN 0.721 nan 8.190 nan 0.000 0.437 281 Y N 2.239 122.623 120.300 0.139 0.000 2.342 281 Y HA 0.689 5.234 4.550 -0.009 0.000 0.334 281 Y C -0.969 175.091 175.900 0.266 0.000 1.067 281 Y CA -0.969 57.222 58.100 0.151 0.000 1.128 281 Y CB 1.806 40.295 38.460 0.050 0.000 1.200 281 Y HN 0.744 nan 8.280 nan 0.000 0.464 282 F N 5.107 124.956 119.950 -0.167 0.000 2.430 282 F HA 0.386 4.908 4.527 -0.008 0.000 0.362 282 F C -0.467 175.438 175.800 0.175 0.000 1.103 282 F CA -0.505 57.576 58.000 0.135 0.000 1.045 282 F CB 0.817 39.999 39.000 0.303 0.000 1.276 282 F HN 0.367 nan 8.300 nan 0.000 0.444 283 T N 7.023 121.594 114.554 0.029 0.000 2.817 283 T HA 0.423 4.769 4.350 -0.008 0.000 0.293 283 T C 0.408 175.178 174.700 0.118 0.000 0.964 283 T CA -0.185 62.028 62.100 0.189 0.000 1.085 283 T CB 0.664 69.642 68.868 0.183 0.000 0.921 283 T HN 0.371 nan 8.240 nan 0.000 0.502 284 I N 3.191 123.976 120.570 0.359 0.000 2.317 284 I HA 0.326 4.491 4.170 -0.008 0.000 0.286 284 I C 0.829 177.128 176.117 0.303 0.000 1.119 284 I CA -0.782 60.750 61.300 0.387 0.000 1.228 284 I CB 0.198 38.492 38.000 0.491 0.000 1.476 284 I HN 0.617 nan 8.210 nan 0.000 0.514 285 A N 3.765 126.718 122.820 0.222 0.000 2.492 285 A HA 0.448 4.763 4.320 -0.008 0.000 0.254 285 A C 1.525 179.239 177.584 0.217 0.000 1.091 285 A CA 0.411 52.555 52.037 0.178 0.000 0.768 285 A CB 0.599 19.672 19.000 0.121 0.000 1.028 285 A HN 0.843 nan 8.150 nan 0.000 0.498 286 A N 3.209 126.131 122.820 0.169 0.000 1.892 286 A HA -0.237 4.078 4.320 -0.008 0.000 0.218 286 A C 1.944 179.639 177.584 0.185 0.000 1.188 286 A CA 2.039 54.172 52.037 0.161 0.000 0.631 286 A CB -0.704 18.343 19.000 0.078 0.000 0.822 286 A HN 1.064 nan 8.150 nan 0.000 0.447 287 N N -0.325 118.455 118.700 0.133 0.000 2.453 287 N HA -0.084 4.651 4.740 -0.008 0.000 0.183 287 N C 1.018 176.616 175.510 0.147 0.000 1.041 287 N CA 1.367 54.490 53.050 0.122 0.000 0.900 287 N CB -0.427 38.106 38.487 0.077 0.000 0.961 287 N HN 0.565 nan 8.380 nan 0.000 0.443 288 M N -0.865 118.840 119.600 0.176 0.000 2.655 288 M HA 0.170 4.645 4.480 -0.008 0.000 0.311 288 M C 0.949 177.379 176.300 0.216 0.000 1.229 288 M CA -0.476 54.921 55.300 0.161 0.000 0.972 288 M CB 0.123 32.795 32.600 0.121 0.000 1.366 288 M HN 0.189 nan 8.290 nan 0.000 0.500 289 W N 2.633 123.985 121.300 0.086 0.000 2.388 289 W HA -0.045 4.610 4.660 -0.008 0.000 0.294 289 W C -1.374 175.203 176.519 0.097 0.000 1.212 289 W CA 1.533 58.941 57.345 0.104 0.000 1.271 289 W CB -0.867 28.656 29.460 0.105 0.000 1.126 289 W HN 0.169 nan 8.180 nan 0.000 0.535 290 P HA -0.195 nan 4.420 nan 0.000 0.217 290 P C 1.273 178.497 177.300 -0.127 0.000 1.150 290 P CA 2.113 65.165 63.100 -0.080 0.000 0.832 290 P CB -0.190 31.535 31.700 0.041 0.000 0.787 291 Q N -0.786 118.987 119.800 -0.046 0.000 2.124 291 Q HA -0.098 4.237 4.340 -0.008 0.000 0.202 291 Q C 2.122 178.013 176.000 -0.182 0.000 0.977 291 Q CA 1.241 57.035 55.803 -0.016 0.000 0.850 291 Q CB -0.859 27.927 28.738 0.080 0.000 0.901 291 Q HN 0.272 nan 8.270 nan 0.000 0.429 292 I N -0.774 119.658 120.570 -0.230 0.000 2.252 292 I HA -0.288 3.877 4.170 -0.008 0.000 0.245 292 I C 1.789 177.634 176.117 -0.454 0.000 1.102 292 I CA 0.569 61.698 61.300 -0.285 0.000 1.385 292 I CB -0.165 37.720 38.000 -0.191 0.000 1.064 292 I HN 0.276 nan 8.210 nan 0.000 0.414 293 C N 0.561 119.519 119.300 -0.570 0.000 2.419 293 C HA -0.147 4.308 4.460 -0.008 0.000 0.281 293 C C 2.356 177.107 174.990 -0.398 0.000 1.336 293 C CA 0.548 59.263 59.018 -0.505 0.000 1.770 293 C CB -1.075 26.392 27.740 -0.455 0.000 1.929 293 C HN 0.519 nan 8.230 nan 0.000 0.509 294 D N 0.750 120.926 120.400 -0.373 0.000 2.097 294 D HA -0.136 4.499 4.640 -0.008 0.000 0.197 294 D C 2.143 178.137 176.300 -0.511 0.000 0.984 294 D CA 1.469 55.274 54.000 -0.326 0.000 0.826 294 D CB -0.530 40.191 40.800 -0.131 0.000 0.973 294 D HN 0.605 nan 8.370 nan 0.000 0.460 295 M N -0.036 119.009 119.600 -0.924 0.000 2.254 295 M HA -0.091 4.385 4.480 -0.008 0.000 0.265 295 M C 1.318 177.243 176.300 -0.624 0.000 1.066 295 M CA 1.264 55.960 55.300 -1.008 0.000 1.123 295 M CB 0.085 31.940 32.600 -1.242 0.000 1.388 295 M HN -0.170 nan 8.290 nan 0.000 0.425 296 I N 1.612 121.923 120.570 -0.432 0.000 3.001 296 I HA -0.133 4.033 4.170 -0.008 0.000 0.268 296 I C 0.166 176.155 176.117 -0.212 0.000 1.267 296 I CA 0.942 62.084 61.300 -0.262 0.000 1.472 296 I CB -1.459 36.399 38.000 -0.237 0.000 1.089 296 I HN 0.495 nan 8.210 nan 0.000 0.468 297 D N 0.869 121.108 120.400 -0.269 0.000 3.017 297 D HA -0.194 4.441 4.640 -0.008 0.000 0.220 297 D C 0.443 176.588 176.300 -0.258 0.000 1.141 297 D CA 0.498 54.379 54.000 -0.198 0.000 0.848 297 D CB -1.388 39.360 40.800 -0.086 0.000 1.102 297 D HN 0.402 nan 8.370 nan 0.000 0.427 298 K N 0.261 120.411 120.400 -0.416 0.000 2.530 298 K HA 0.274 4.589 4.320 -0.008 0.000 0.230 298 K C -1.988 174.318 176.600 -0.490 0.000 1.002 298 K CA -1.532 54.392 56.287 -0.605 0.000 1.014 298 K CB 1.953 33.724 32.500 -1.214 0.000 1.286 298 K HN -0.158 nan 8.250 nan 0.000 0.480 299 P HA -0.049 nan 4.420 nan 0.000 0.233 299 P C 0.286 177.511 177.300 -0.125 0.000 1.167 299 P CA 0.693 63.682 63.100 -0.185 0.000 0.770 299 P CB 0.436 32.062 31.700 -0.123 0.000 0.837 300 E N -1.133 118.960 120.200 -0.178 0.000 2.153 300 E HA -0.168 4.178 4.350 -0.008 0.000 0.194 300 E C 1.172 177.863 176.600 0.152 0.000 0.988 300 E CA 1.005 57.379 56.400 -0.043 0.000 0.811 300 E CB -0.595 29.055 29.700 -0.083 0.000 0.746 300 E HN 0.322 nan 8.360 nan 0.000 0.466 301 W N 1.407 122.637 121.300 -0.117 0.000 2.937 301 W HA 0.099 4.754 4.660 -0.008 0.000 0.245 301 W C 1.367 178.010 176.519 0.207 0.000 1.306 301 W CA 0.024 57.367 57.345 -0.003 0.000 1.470 301 W CB -0.273 29.143 29.460 -0.073 0.000 1.132 301 W HN 0.076 nan 8.180 nan 0.000 0.675 302 K N -0.009 120.563 120.400 0.286 0.000 2.025 302 K HA -0.127 4.189 4.320 -0.008 0.000 0.207 302 K C 1.231 177.968 176.600 0.228 0.000 1.049 302 K CA 1.531 57.959 56.287 0.236 0.000 0.933 302 K CB -0.213 32.347 32.500 0.100 0.000 0.714 302 K HN 0.029 nan 8.250 nan 0.000 0.438 303 D N 0.695 121.200 120.400 0.175 0.000 2.305 303 D HA -0.053 4.582 4.640 -0.008 0.000 0.206 303 D C 0.316 176.700 176.300 0.141 0.000 0.974 303 D CA 0.417 54.497 54.000 0.133 0.000 0.871 303 D CB -0.019 40.837 40.800 0.092 0.000 0.947 303 D HN 0.111 nan 8.370 nan 0.000 0.516 304 D N 1.737 122.256 120.400 0.197 0.000 2.434 304 D HA -0.012 4.623 4.640 -0.008 0.000 0.252 304 D C -1.396 174.979 176.300 0.126 0.000 1.185 304 D CA -1.305 52.809 54.000 0.190 0.000 0.886 304 D CB 2.070 43.076 40.800 0.344 0.000 1.148 304 D HN 0.013 nan 8.370 nan 0.000 0.483 305 P HA -0.029 nan 4.420 nan 0.000 0.229 305 P C 0.742 177.975 177.300 -0.113 0.000 1.160 305 P CA 0.389 63.476 63.100 -0.021 0.000 0.777 305 P CB 0.289 31.974 31.700 -0.027 0.000 0.814 306 A N -1.651 121.064 122.820 -0.174 0.000 2.119 306 A HA -0.034 4.282 4.320 -0.008 0.000 0.216 306 A C 1.545 178.767 177.584 -0.605 0.000 1.152 306 A CA 0.782 52.582 52.037 -0.395 0.000 0.708 306 A CB -1.071 17.637 19.000 -0.486 0.000 0.805 306 A HN 0.161 nan 8.150 nan 0.000 0.460 307 Y N -0.700 119.436 120.300 -0.273 0.000 2.444 307 Y HA 0.055 4.600 4.550 -0.008 0.000 0.252 307 Y C 1.940 177.576 175.900 -0.440 0.000 1.091 307 Y CA 0.300 58.166 58.100 -0.389 0.000 1.276 307 Y CB 0.418 38.681 38.460 -0.327 0.000 1.170 307 Y HN 0.507 nan 8.280 nan 0.000 0.517 308 N N 0.441 119.082 118.700 -0.099 0.000 2.280 308 N HA 0.006 4.741 4.740 -0.008 0.000 0.192 308 N C -0.190 175.185 175.510 -0.225 0.000 1.109 308 N CA 0.638 53.635 53.050 -0.089 0.000 0.855 308 N CB -0.059 38.539 38.487 0.185 0.000 0.974 308 N HN 0.163 nan 8.380 nan 0.000 0.482 309 T N -4.046 110.336 114.554 -0.288 0.000 2.906 309 T HA 0.346 4.691 4.350 -0.008 0.000 0.295 309 T C 0.438 175.001 174.700 -0.229 0.000 1.075 309 T CA -0.867 61.120 62.100 -0.187 0.000 1.005 309 T CB 0.891 69.705 68.868 -0.089 0.000 1.136 309 T HN -0.061 nan 8.240 nan 0.000 0.498 310 F N 1.563 121.370 119.950 -0.238 0.000 2.126 310 F HA -0.047 4.475 4.527 -0.008 0.000 0.299 310 F C 2.084 177.770 175.800 -0.190 0.000 1.096 310 F CA 1.730 59.607 58.000 -0.205 0.000 1.255 310 F CB -0.252 38.677 39.000 -0.118 0.000 0.997 310 F HN 0.759 nan 8.300 nan 0.000 0.479 311 E N -0.141 120.028 120.200 -0.051 0.000 2.106 311 E HA -0.076 4.269 4.350 -0.008 0.000 0.192 311 E C 2.455 178.908 176.600 -0.245 0.000 0.984 311 E CA 1.129 57.452 56.400 -0.127 0.000 0.806 311 E CB -0.835 28.846 29.700 -0.032 0.000 0.750 311 E HN 0.508 nan 8.360 nan 0.000 0.458 312 G N 0.375 109.017 108.800 -0.262 0.000 2.484 312 G HA2 -0.233 3.723 3.960 -0.008 0.000 0.218 312 G HA3 -0.233 3.723 3.960 -0.008 0.000 0.218 312 G C 1.563 176.201 174.900 -0.437 0.000 1.130 312 G CA 0.147 45.055 45.100 -0.321 0.000 0.784 312 G HN 0.057 nan 8.290 nan 0.000 0.543 313 R N -0.089 120.114 120.500 -0.494 0.000 2.300 313 R HA 0.120 4.455 4.340 -0.008 0.000 0.199 313 R C 2.414 178.414 176.300 -0.500 0.000 0.920 313 R CA 0.396 56.166 56.100 -0.551 0.000 1.046 313 R CB 0.185 30.123 30.300 -0.604 0.000 0.984 313 R HN 0.343 nan 8.270 nan 0.000 0.493 314 V N -0.948 118.680 119.914 -0.477 0.000 3.383 314 V HA -0.085 4.031 4.120 -0.008 0.000 0.272 314 V C 0.410 176.330 176.094 -0.289 0.000 1.181 314 V CA 1.773 63.829 62.300 -0.406 0.000 1.171 314 V CB -0.275 31.332 31.823 -0.359 0.000 0.800 314 V HN 0.253 nan 8.190 nan 0.000 0.515 315 D N 0.120 120.342 120.400 -0.295 0.000 2.500 315 D HA 0.096 4.731 4.640 -0.008 0.000 0.217 315 D C 1.126 177.275 176.300 -0.252 0.000 1.159 315 D CA 0.249 54.107 54.000 -0.237 0.000 0.828 315 D CB -0.055 40.621 40.800 -0.208 0.000 1.039 315 D HN 0.676 nan 8.370 nan 0.000 0.512 316 K N 0.532 120.744 120.400 -0.313 0.000 2.895 316 K HA 0.275 4.590 4.320 -0.008 0.000 0.200 316 K C 0.603 177.001 176.600 -0.338 0.000 1.133 316 K CA -0.358 55.749 56.287 -0.300 0.000 1.060 316 K CB -0.050 32.266 32.500 -0.306 0.000 0.735 316 K HN 0.008 nan 8.250 nan 0.000 0.451 317 L N 0.616 121.624 121.223 -0.358 0.000 2.046 317 L HA -0.084 4.252 4.340 -0.008 0.000 0.208 317 L C 1.902 178.543 176.870 -0.382 0.000 1.077 317 L CA 1.321 55.934 54.840 -0.378 0.000 0.747 317 L CB -0.183 41.721 42.059 -0.259 0.000 0.896 317 L HN 0.364 nan 8.230 nan 0.000 0.432 318 M N -1.282 118.056 119.600 -0.435 0.000 2.492 318 M HA -0.081 4.394 4.480 -0.008 0.000 0.262 318 M C 1.481 177.619 176.300 -0.271 0.000 1.090 318 M CA 0.952 55.942 55.300 -0.517 0.000 1.110 318 M CB -0.970 30.892 32.600 -1.229 0.000 1.407 318 M HN 0.175 nan 8.290 nan 0.000 0.470 319 D N 0.864 121.139 120.400 -0.209 0.000 2.123 319 D HA -0.013 4.622 4.640 -0.008 0.000 0.200 319 D C 2.174 178.466 176.300 -0.013 0.000 0.976 319 D CA 1.050 55.004 54.000 -0.075 0.000 0.831 319 D CB -0.076 40.684 40.800 -0.067 0.000 0.974 319 D HN 0.336 nan 8.370 nan 0.000 0.469 320 I N 0.194 120.691 120.570 -0.122 0.000 2.208 320 I HA -0.260 3.906 4.170 -0.008 0.000 0.245 320 I C 2.177 178.265 176.117 -0.048 0.000 1.097 320 I CA 1.046 62.304 61.300 -0.070 0.000 1.363 320 I CB -0.233 37.596 38.000 -0.286 0.000 1.051 320 I HN -0.093 nan 8.210 nan 0.000 0.413 321 F N -0.099 119.834 119.950 -0.028 0.000 2.206 321 F HA -0.170 4.352 4.527 -0.008 0.000 0.298 321 F C 2.746 178.498 175.800 -0.080 0.000 1.090 321 F CA 0.841 58.795 58.000 -0.077 0.000 1.323 321 F CB -0.297 38.609 39.000 -0.157 0.000 1.028 321 F HN -0.072 nan 8.300 nan 0.000 0.492 322 S N -0.117 115.650 115.700 0.111 0.000 2.399 322 S HA -0.181 4.284 4.470 -0.008 0.000 0.231 322 S C 1.712 176.353 174.600 0.068 0.000 1.022 322 S CA 0.998 59.246 58.200 0.080 0.000 0.983 322 S CB -0.427 62.823 63.200 0.084 0.000 0.803 322 S HN 0.369 nan 8.310 nan 0.000 0.480 323 F N 1.907 121.841 119.950 -0.028 0.000 2.149 323 F HA 0.129 4.652 4.527 -0.007 0.000 0.294 323 F C 1.775 177.477 175.800 -0.164 0.000 1.095 323 F CA 0.891 58.861 58.000 -0.050 0.000 1.276 323 F CB -0.347 38.674 39.000 0.034 0.000 1.023 323 F HN 0.077 nan 8.300 nan 0.000 0.480 324 I N 0.516 120.970 120.570 -0.194 0.000 2.315 324 I HA -0.321 3.844 4.170 -0.008 0.000 0.251 324 I C 2.383 177.924 176.117 -0.960 0.000 1.125 324 I CA 1.884 62.845 61.300 -0.566 0.000 1.392 324 I CB -0.581 37.092 38.000 -0.546 0.000 1.065 324 I HN 0.310 nan 8.210 nan 0.000 0.424 325 E N 0.667 120.522 120.200 -0.575 0.000 2.150 325 E HA -0.200 4.145 4.350 -0.008 0.000 0.193 325 E C 1.964 178.334 176.600 -0.383 0.000 0.985 325 E CA 1.802 57.930 56.400 -0.453 0.000 0.814 325 E CB 0.098 29.718 29.700 -0.133 0.000 0.752 325 E HN 0.547 nan 8.360 nan 0.000 0.466 326 T N -0.133 114.183 114.554 -0.396 0.000 2.951 326 T HA -0.022 4.323 4.350 -0.008 0.000 0.268 326 T C 1.479 176.000 174.700 -0.298 0.000 1.073 326 T CA 0.623 62.545 62.100 -0.296 0.000 1.134 326 T CB -0.042 68.653 68.868 -0.289 0.000 0.884 326 T HN 0.103 nan 8.240 nan 0.000 0.479 327 K N 0.325 120.469 120.400 -0.426 0.000 2.486 327 K HA 0.122 4.437 4.320 -0.008 0.000 0.194 327 K C 0.633 177.237 176.600 0.007 0.000 1.033 327 K CA 0.433 56.590 56.287 -0.218 0.000 1.004 327 K CB -0.036 32.399 32.500 -0.108 0.000 0.798 327 K HN 0.367 nan 8.250 nan 0.000 0.495 328 F N 0.197 120.054 119.950 -0.155 0.000 2.721 328 F HA 0.263 4.784 4.527 -0.009 0.000 0.301 328 F C 2.034 177.756 175.800 -0.130 0.000 1.096 328 F CA -1.045 56.868 58.000 -0.145 0.000 1.308 328 F CB -0.658 38.302 39.000 -0.067 0.000 1.086 328 F HN -0.095 nan 8.300 nan 0.000 0.587 329 A N -0.596 122.254 122.820 0.050 0.000 2.125 329 A HA -0.169 4.146 4.320 -0.008 0.000 0.219 329 A C 1.120 178.711 177.584 0.013 0.000 1.156 329 A CA 1.884 53.945 52.037 0.041 0.000 0.671 329 A CB -0.531 18.480 19.000 0.019 0.000 0.794 329 A HN 0.204 nan 8.150 nan 0.000 0.459 330 D N -1.006 119.370 120.400 -0.040 0.000 2.650 330 D HA 0.246 4.882 4.640 -0.008 0.000 0.265 330 D C -0.539 175.702 176.300 -0.099 0.000 1.339 330 D CA 0.004 53.968 54.000 -0.061 0.000 0.816 330 D CB 0.171 40.931 40.800 -0.067 0.000 1.091 330 D HN 0.306 nan 8.370 nan 0.000 0.483 331 K N 0.653 120.989 120.400 -0.107 0.000 2.378 331 K HA 0.336 4.652 4.320 -0.008 0.000 0.252 331 K C -0.859 175.682 176.600 -0.099 0.000 0.931 331 K CA -1.047 55.157 56.287 -0.138 0.000 0.794 331 K CB 2.005 34.354 32.500 -0.252 0.000 1.181 331 K HN -0.000 nan 8.250 nan 0.000 0.425 332 D N 1.109 121.465 120.400 -0.073 0.000 2.377 332 D HA 0.054 4.690 4.640 -0.008 0.000 0.245 332 D C 0.712 176.927 176.300 -0.141 0.000 1.196 332 D CA -0.384 53.572 54.000 -0.073 0.000 0.962 332 D CB 0.775 41.572 40.800 -0.006 0.000 1.127 332 D HN 0.330 nan 8.370 nan 0.000 0.471 333 K N -0.525 119.728 120.400 -0.245 0.000 2.066 333 K HA -0.262 4.053 4.320 -0.008 0.000 0.221 333 K C 1.765 178.158 176.600 -0.345 0.000 1.056 333 K CA 2.299 58.341 56.287 -0.408 0.000 0.950 333 K CB -0.463 31.529 32.500 -0.847 0.000 0.726 333 K HN 0.427 nan 8.250 nan 0.000 0.456 334 F N 0.655 120.598 119.950 -0.013 0.000 2.234 334 F HA -0.036 4.485 4.527 -0.011 0.000 0.296 334 F C 2.144 177.942 175.800 -0.002 0.000 1.089 334 F CA 0.934 58.934 58.000 0.000 0.000 1.343 334 F CB -0.357 38.647 39.000 0.007 0.000 1.040 334 F HN 0.104 nan 8.300 nan 0.000 0.498 335 E N 0.247 120.520 120.200 0.121 0.000 2.077 335 E HA -0.153 4.192 4.350 -0.008 0.000 0.193 335 E C 2.367 178.982 176.600 0.025 0.000 0.989 335 E CA 1.463 57.892 56.400 0.050 0.000 0.800 335 E CB -0.332 29.352 29.700 -0.028 0.000 0.746 335 E HN 0.173 nan 8.360 nan 0.000 0.452 336 V N 0.948 120.811 119.914 -0.085 0.000 2.427 336 V HA -0.221 3.895 4.120 -0.008 0.000 0.248 336 V C 2.237 178.333 176.094 0.004 0.000 1.051 336 V CA 2.003 64.204 62.300 -0.166 0.000 1.048 336 V CB -0.581 30.898 31.823 -0.574 0.000 0.666 336 V HN 0.320 nan 8.190 nan 0.000 0.456 337 T N -0.871 113.695 114.554 0.020 0.000 2.881 337 T HA -0.181 4.164 4.350 -0.008 0.000 0.270 337 T C 1.842 176.634 174.700 0.154 0.000 1.068 337 T CA 1.433 63.590 62.100 0.094 0.000 1.131 337 T CB -0.086 68.846 68.868 0.105 0.000 0.871 337 T HN 0.549 nan 8.240 nan 0.000 0.479 338 E N -0.627 119.679 120.200 0.177 0.000 2.060 338 E HA -0.083 4.262 4.350 -0.008 0.000 0.189 338 E C 1.869 178.626 176.600 0.263 0.000 0.974 338 E CA 0.461 56.972 56.400 0.186 0.000 0.808 338 E CB -0.105 29.694 29.700 0.164 0.000 0.768 338 E HN 0.519 nan 8.360 nan 0.000 0.453 339 W N 1.649 123.003 121.300 0.089 0.000 2.359 339 W HA -0.165 4.491 4.660 -0.005 0.000 0.275 339 W C 1.421 178.090 176.519 0.249 0.000 1.217 339 W CA 1.489 58.920 57.345 0.143 0.000 1.196 339 W CB -0.366 29.159 29.460 0.108 0.000 1.129 339 W HN 0.100 nan 8.180 nan 0.000 0.566 340 A N -0.524 122.506 122.820 0.351 0.000 3.975 340 A HA 0.473 4.788 4.320 -0.008 0.000 0.169 340 A C 2.052 179.789 177.584 0.255 0.000 1.707 340 A CA 1.594 53.816 52.037 0.308 0.000 1.474 340 A CB -1.217 17.946 19.000 0.272 0.000 1.327 340 A HN 0.825 nan 8.150 nan 0.000 0.500 341 A N -1.902 121.022 122.820 0.174 0.000 1.481 341 A HA -0.501 3.814 4.320 -0.008 0.000 0.234 341 A C 1.759 179.371 177.584 0.046 0.000 1.366 341 A CA 3.060 55.158 52.037 0.103 0.000 1.095 341 A CB -2.259 16.797 19.000 0.094 0.000 1.465 341 A HN 0.795 nan 8.150 nan 0.000 0.718 342 Q N -2.391 117.407 119.800 -0.003 0.000 2.142 342 Q HA -0.281 4.055 4.340 -0.008 0.000 0.213 342 Q C 1.586 177.421 176.000 -0.275 0.000 1.004 342 Q CA 2.448 58.135 55.803 -0.194 0.000 0.883 342 Q CB -0.329 28.178 28.738 -0.384 0.000 0.939 342 Q HN 0.956 nan 8.270 nan 0.000 0.413 343 Y N -1.225 119.063 120.300 -0.021 0.000 2.461 343 Y HA 0.266 4.811 4.550 -0.008 0.000 0.277 343 Y C 1.412 177.307 175.900 -0.009 0.000 1.182 343 Y CA 0.222 58.307 58.100 -0.026 0.000 1.276 343 Y CB 0.537 38.971 38.460 -0.043 0.000 1.087 343 Y HN 0.222 nan 8.280 nan 0.000 0.519 344 G N 1.140 110.003 108.800 0.104 0.000 2.179 344 G HA2 -0.326 3.630 3.960 -0.008 0.000 0.257 344 G HA3 -0.326 3.630 3.960 -0.008 0.000 0.257 344 G C 0.046 174.986 174.900 0.066 0.000 1.010 344 G CA 0.117 45.259 45.100 0.069 0.000 0.736 344 G HN 0.381 nan 8.290 nan 0.000 0.513 345 I N 2.025 122.641 120.570 0.076 0.000 2.416 345 I HA 0.261 4.426 4.170 -0.008 0.000 0.288 345 I C -1.467 174.636 176.117 -0.023 0.000 1.051 345 I CA -2.128 59.174 61.300 0.003 0.000 1.375 345 I CB 0.993 38.971 38.000 -0.037 0.000 1.407 345 I HN -0.086 nan 8.210 nan 0.000 0.516 346 P HA 0.073 nan 4.420 nan 0.000 0.273 346 P C -0.820 176.448 177.300 -0.053 0.000 1.319 346 P CA -0.127 62.964 63.100 -0.014 0.000 0.885 346 P CB 0.384 32.093 31.700 0.015 0.000 1.015 347 C N 3.448 122.752 119.300 0.008 0.000 2.871 347 C HA 0.825 5.280 4.460 -0.008 0.000 0.378 347 C C -0.335 174.717 174.990 0.104 0.000 1.052 347 C CA 0.105 59.161 59.018 0.064 0.000 1.250 347 C CB 1.147 28.926 27.740 0.064 0.000 1.689 347 C HN 0.698 nan 8.230 nan 0.000 0.506 348 G N 5.162 114.040 108.800 0.130 0.000 2.684 348 G HA2 0.843 4.798 3.960 -0.008 0.000 0.290 348 G HA3 0.843 4.798 3.960 -0.008 0.000 0.290 348 G C -3.463 171.486 174.900 0.081 0.000 1.425 348 G CA -0.840 44.319 45.100 0.097 0.000 0.822 348 G HN 0.605 nan 8.290 nan 0.000 0.482 349 P HA 0.362 nan 4.420 nan 0.000 0.282 349 P C -0.069 177.233 177.300 0.004 0.000 1.249 349 P CA -0.426 62.642 63.100 -0.053 0.000 0.806 349 P CB 1.872 33.434 31.700 -0.230 0.000 0.984 350 V N 4.328 124.253 119.914 0.018 0.000 2.403 350 V HA 0.017 4.132 4.120 -0.008 0.000 0.265 350 V C 1.022 177.125 176.094 0.015 0.000 1.034 350 V CA 0.379 62.697 62.300 0.030 0.000 1.036 350 V CB -0.660 31.200 31.823 0.061 0.000 1.032 350 V HN 0.487 nan 8.190 nan 0.000 0.478 351 M N 4.728 124.348 119.600 0.033 0.000 2.162 351 M HA 0.251 4.727 4.480 -0.008 0.000 0.356 351 M C 0.600 176.932 176.300 0.054 0.000 1.303 351 M CA 0.338 55.679 55.300 0.068 0.000 1.116 351 M CB 1.191 33.839 32.600 0.080 0.000 1.632 351 M HN 0.780 nan 8.290 nan 0.000 0.469 352 S N 3.303 119.047 115.700 0.074 0.000 2.617 352 S HA 0.340 4.806 4.470 -0.008 0.000 0.269 352 S C 1.194 175.821 174.600 0.046 0.000 1.292 352 S CA -0.744 57.491 58.200 0.060 0.000 1.010 352 S CB 1.063 64.309 63.200 0.077 0.000 0.944 352 S HN 0.636 nan 8.310 nan 0.000 0.536 353 M N 1.116 120.732 119.600 0.027 0.000 2.213 353 M HA -0.023 4.452 4.480 -0.008 0.000 0.263 353 M C 2.074 178.378 176.300 0.007 0.000 1.062 353 M CA 1.484 56.786 55.300 0.004 0.000 1.105 353 M CB -1.544 31.052 32.600 -0.005 0.000 1.385 353 M HN 0.872 nan 8.290 nan 0.000 0.417 354 K N 0.859 121.291 120.400 0.054 0.000 2.026 354 K HA -0.188 4.127 4.320 -0.008 0.000 0.208 354 K C 1.708 178.394 176.600 0.144 0.000 1.048 354 K CA 1.595 57.952 56.287 0.117 0.000 0.929 354 K CB 0.030 32.600 32.500 0.118 0.000 0.713 354 K HN 0.411 nan 8.250 nan 0.000 0.439 355 E N 0.453 120.721 120.200 0.113 0.000 2.106 355 E HA -0.129 4.216 4.350 -0.008 0.000 0.192 355 E C 2.125 178.762 176.600 0.061 0.000 0.984 355 E CA 0.958 57.430 56.400 0.119 0.000 0.806 355 E CB 0.009 29.811 29.700 0.170 0.000 0.750 355 E HN 0.262 nan 8.360 nan 0.000 0.458 356 L N 0.418 121.652 121.223 0.019 0.000 2.109 356 L HA -0.075 4.260 4.340 -0.008 0.000 0.207 356 L C 2.539 179.346 176.870 -0.105 0.000 1.086 356 L CA 0.785 55.609 54.840 -0.027 0.000 0.760 356 L CB -0.381 41.661 42.059 -0.028 0.000 0.910 356 L HN 0.131 nan 8.230 nan 0.000 0.437 357 A N -0.373 122.325 122.820 -0.203 0.000 1.972 357 A HA -0.209 4.106 4.320 -0.008 0.000 0.219 357 A C 1.465 178.689 177.584 -0.601 0.000 1.169 357 A CA 1.644 53.413 52.037 -0.446 0.000 0.635 357 A CB -0.697 17.922 19.000 -0.635 0.000 0.810 357 A HN 0.594 nan 8.150 nan 0.000 0.446 358 H N -1.752 117.317 119.070 -0.003 0.000 2.674 358 H HA 0.236 4.788 4.556 -0.007 0.000 0.274 358 H C -0.544 174.773 175.328 -0.018 0.000 1.121 358 H CA -0.385 55.657 56.048 -0.010 0.000 1.132 358 H CB 0.187 29.946 29.762 -0.005 0.000 1.606 358 H HN 0.462 nan 8.280 nan 0.000 0.558 359 D N 1.889 122.306 120.400 0.027 0.000 2.401 359 D HA 0.008 4.643 4.640 -0.008 0.000 0.254 359 D C -1.384 174.911 176.300 -0.008 0.000 1.192 359 D CA -1.728 52.276 54.000 0.006 0.000 0.885 359 D CB 1.369 42.165 40.800 -0.007 0.000 1.147 359 D HN 0.013 nan 8.370 nan 0.000 0.478 360 P HA -0.146 nan 4.420 nan 0.000 0.215 360 P C 1.198 178.481 177.300 -0.029 0.000 1.153 360 P CA 0.910 63.998 63.100 -0.021 0.000 0.853 360 P CB 0.177 31.860 31.700 -0.028 0.000 0.788 361 S N -0.494 115.188 115.700 -0.032 0.000 2.359 361 S HA -0.121 4.344 4.470 -0.008 0.000 0.224 361 S C 1.876 176.455 174.600 -0.036 0.000 1.035 361 S CA 1.139 59.320 58.200 -0.032 0.000 1.018 361 S CB -1.146 62.037 63.200 -0.028 0.000 0.876 361 S HN 0.121 nan 8.310 nan 0.000 0.448 362 L N 0.981 122.182 121.223 -0.037 0.000 2.141 362 L HA -0.123 4.212 4.340 -0.008 0.000 0.209 362 L C 2.661 179.498 176.870 -0.056 0.000 1.094 362 L CA 1.092 55.904 54.840 -0.047 0.000 0.763 362 L CB -0.430 41.600 42.059 -0.049 0.000 0.908 362 L HN 0.362 nan 8.230 nan 0.000 0.437 363 Q N -0.250 119.520 119.800 -0.050 0.000 2.187 363 Q HA -0.156 4.179 4.340 -0.008 0.000 0.199 363 Q C 2.156 178.123 176.000 -0.055 0.000 0.957 363 Q CA 1.010 56.781 55.803 -0.054 0.000 0.857 363 Q CB 0.120 28.832 28.738 -0.042 0.000 0.929 363 Q HN 0.409 nan 8.270 nan 0.000 0.453 364 K N 0.213 120.586 120.400 -0.046 0.000 2.057 364 K HA -0.119 4.196 4.320 -0.008 0.000 0.207 364 K C 1.927 178.496 176.600 -0.051 0.000 1.049 364 K CA 1.616 57.876 56.287 -0.045 0.000 0.931 364 K CB -0.044 32.434 32.500 -0.037 0.000 0.714 364 K HN 0.185 nan 8.250 nan 0.000 0.440 365 V N -2.595 117.287 119.914 -0.053 0.000 3.623 365 V HA 0.298 4.413 4.120 -0.008 0.000 0.271 365 V C 0.920 176.972 176.094 -0.071 0.000 1.248 365 V CA 0.503 62.770 62.300 -0.056 0.000 1.156 365 V CB -0.460 31.333 31.823 -0.050 0.000 0.870 365 V HN 0.426 nan 8.190 nan 0.000 0.453 366 G N 0.255 109.006 108.800 -0.081 0.000 2.160 366 G HA2 -0.300 3.656 3.960 -0.008 0.000 0.251 366 G HA3 -0.300 3.656 3.960 -0.008 0.000 0.251 366 G C 0.535 175.370 174.900 -0.109 0.000 1.008 366 G CA 0.832 45.869 45.100 -0.104 0.000 0.724 366 G HN 0.543 nan 8.290 nan 0.000 0.514 367 T N -0.912 113.586 114.554 -0.093 0.000 2.976 367 T HA 0.258 4.603 4.350 -0.008 0.000 0.257 367 T C 1.151 175.795 174.700 -0.093 0.000 1.051 367 T CA 1.151 63.194 62.100 -0.096 0.000 1.141 367 T CB 0.412 69.228 68.868 -0.087 0.000 0.881 367 T HN 0.275 nan 8.240 nan 0.000 0.461 368 V N 2.684 122.546 119.914 -0.087 0.000 2.398 368 V HA 0.492 4.607 4.120 -0.008 0.000 0.286 368 V C -0.520 175.518 176.094 -0.093 0.000 1.026 368 V CA -0.635 61.612 62.300 -0.087 0.000 0.868 368 V CB 1.633 33.404 31.823 -0.086 0.000 0.982 368 V HN 0.042 nan 8.190 nan 0.000 0.443 369 V N 3.927 123.780 119.914 -0.102 0.000 2.604 369 V HA 0.432 4.547 4.120 -0.008 0.000 0.305 369 V C -0.037 175.985 176.094 -0.119 0.000 1.043 369 V CA -0.827 61.399 62.300 -0.122 0.000 0.888 369 V CB 2.157 33.877 31.823 -0.172 0.000 0.995 369 V HN 0.772 nan 8.190 nan 0.000 0.429 370 E N 2.747 122.878 120.200 -0.116 0.000 2.129 370 E HA 0.280 4.625 4.350 -0.008 0.000 0.283 370 E C -0.938 175.558 176.600 -0.174 0.000 1.080 370 E CA -0.119 56.206 56.400 -0.124 0.000 0.867 370 E CB 1.687 31.337 29.700 -0.083 0.000 1.056 370 E HN 0.454 nan 8.360 nan 0.000 0.404 371 V N 4.553 124.299 119.914 -0.280 0.000 2.461 371 V HA 0.077 4.192 4.120 -0.008 0.000 0.275 371 V C 0.410 176.364 176.094 -0.234 0.000 1.047 371 V CA -0.636 61.475 62.300 -0.315 0.000 0.955 371 V CB 1.486 32.968 31.823 -0.568 0.000 0.988 371 V HN 0.347 nan 8.190 nan 0.000 0.471 372 V N 4.689 124.522 119.914 -0.134 0.000 2.387 372 V HA 0.228 4.344 4.120 -0.008 0.000 0.260 372 V C 0.063 176.131 176.094 -0.044 0.000 1.054 372 V CA 0.053 62.309 62.300 -0.074 0.000 0.967 372 V CB 0.845 32.640 31.823 -0.048 0.000 1.036 372 V HN 0.919 nan 8.190 nan 0.000 0.481 373 D N 4.502 124.890 120.400 -0.020 0.000 2.469 373 D HA 0.191 4.826 4.640 -0.008 0.000 0.251 373 D C 0.950 177.277 176.300 0.046 0.000 1.173 373 D CA -0.478 53.544 54.000 0.036 0.000 0.882 373 D CB 1.790 42.644 40.800 0.090 0.000 1.129 373 D HN 0.615 nan 8.370 nan 0.000 0.549 374 E N 4.223 124.448 120.200 0.043 0.000 2.442 374 E HA -0.070 4.275 4.350 -0.008 0.000 0.195 374 E C 1.250 177.877 176.600 0.045 0.000 1.030 374 E CA 0.136 56.558 56.400 0.037 0.000 0.869 374 E CB 0.284 30.000 29.700 0.028 0.000 0.857 374 E HN 0.412 nan 8.360 nan 0.000 0.505 375 I N 1.319 121.925 120.570 0.060 0.000 2.339 375 I HA -0.036 4.129 4.170 -0.008 0.000 0.245 375 I C 2.251 178.409 176.117 0.068 0.000 1.096 375 I CA 0.917 62.255 61.300 0.062 0.000 1.408 375 I CB -0.659 37.386 38.000 0.075 0.000 1.092 375 I HN 0.107 nan 8.210 nan 0.000 0.423 376 R N 0.457 121.010 120.500 0.088 0.000 2.308 376 R HA 0.375 4.711 4.340 -0.008 0.000 0.202 376 R C 0.529 176.885 176.300 0.093 0.000 0.898 376 R CA 0.520 56.678 56.100 0.097 0.000 1.046 376 R CB 0.484 30.863 30.300 0.132 0.000 1.026 376 R HN 0.400 nan 8.270 nan 0.000 0.512 377 G N 1.620 110.470 108.800 0.083 0.000 2.692 377 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.686 377 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.686 377 G C -1.049 173.905 174.900 0.090 0.000 1.243 377 G CA -0.890 44.254 45.100 0.073 0.000 0.782 377 G HN 0.307 nan 8.290 nan 0.000 0.625 378 N N 0.497 119.226 118.700 0.049 0.000 2.415 378 N HA 0.505 5.240 4.740 -0.008 0.000 0.248 378 N C 0.281 175.831 175.510 0.067 0.000 1.271 378 N CA 0.793 53.844 53.050 0.002 0.000 0.913 378 N CB 0.415 38.885 38.487 -0.029 0.000 1.129 378 N HN 0.939 nan 8.380 nan 0.000 0.444 379 H N -1.533 117.551 119.070 0.023 0.000 3.008 379 H HA 0.453 5.004 4.556 -0.009 0.000 0.354 379 H C -1.358 173.970 175.328 -0.001 0.000 1.252 379 H CA -0.907 55.153 56.048 0.020 0.000 1.117 379 H CB 0.463 30.244 29.762 0.032 0.000 1.857 379 H HN 0.218 nan 8.280 nan 0.000 0.547 380 L N 0.827 122.139 121.223 0.149 0.000 2.421 380 L HA 0.611 4.947 4.340 -0.008 0.000 0.263 380 L C 0.418 177.396 176.870 0.181 0.000 1.122 380 L CA -0.342 54.537 54.840 0.065 0.000 0.804 380 L CB 1.566 43.626 42.059 0.001 0.000 1.150 380 L HN 0.890 nan 8.230 nan 0.000 0.457 381 T N 0.047 114.629 114.554 0.048 0.000 2.762 381 T HA 0.461 4.807 4.350 -0.008 0.000 0.301 381 T C -1.271 173.406 174.700 -0.037 0.000 1.299 381 T CA -0.430 61.690 62.100 0.033 0.000 1.005 381 T CB 1.680 70.617 68.868 0.115 0.000 1.377 381 T HN 0.172 nan 8.240 nan 0.000 0.504 382 V N 2.787 122.668 119.914 -0.056 0.000 2.498 382 V HA 0.610 4.725 4.120 -0.008 0.000 0.279 382 V C 1.359 177.457 176.094 0.006 0.000 1.048 382 V CA 0.215 62.480 62.300 -0.059 0.000 0.967 382 V CB 0.924 32.693 31.823 -0.091 0.000 0.988 382 V HN 1.031 nan 8.190 nan 0.000 0.473 383 G N 2.904 111.675 108.800 -0.048 0.000 2.531 383 G HA2 0.556 4.511 3.960 -0.008 0.000 0.253 383 G HA3 0.556 4.511 3.960 -0.008 0.000 0.253 383 G C 0.050 174.968 174.900 0.030 0.000 1.439 383 G CA -0.142 44.912 45.100 -0.077 0.000 1.056 383 G HN 1.057 nan 8.290 nan 0.000 0.555 384 A N 0.639 123.467 122.820 0.013 0.000 2.404 384 A HA 0.538 4.854 4.320 -0.008 0.000 0.273 384 A C -1.135 176.307 177.584 -0.238 0.000 1.144 384 A CA -1.047 50.995 52.037 0.009 0.000 0.806 384 A CB 0.693 19.854 19.000 0.268 0.000 1.080 384 A HN 0.391 nan 8.150 nan 0.000 0.509 385 P HA 0.084 nan 4.420 nan 0.000 0.249 385 P C -0.503 176.499 177.300 -0.496 0.000 1.229 385 P CA 0.400 63.193 63.100 -0.512 0.000 0.788 385 P CB -0.158 31.235 31.700 -0.511 0.000 1.072 386 F N 0.377 120.336 119.950 0.016 0.000 2.427 386 F HA 0.575 5.097 4.527 -0.007 0.000 0.346 386 F C 0.507 176.218 175.800 -0.149 0.000 1.120 386 F CA -1.584 56.342 58.000 -0.123 0.000 1.033 386 F CB 0.917 39.823 39.000 -0.156 0.000 1.126 386 F HN -0.428 nan 8.300 nan 0.000 0.462 387 K N 3.742 124.075 120.400 -0.111 0.000 2.206 387 K HA 0.538 4.853 4.320 -0.008 0.000 0.264 387 K C -1.387 175.094 176.600 -0.199 0.000 0.967 387 K CA -0.562 55.696 56.287 -0.048 0.000 0.844 387 K CB 1.745 34.223 32.500 -0.036 0.000 1.099 387 K HN 0.503 nan 8.250 nan 0.000 0.441 388 F N 0.106 120.119 119.950 0.105 0.000 2.508 388 F HA 0.148 4.670 4.527 -0.008 0.000 0.325 388 F C 1.770 177.618 175.800 0.079 0.000 1.090 388 F CA -0.814 57.264 58.000 0.131 0.000 0.945 388 F CB 1.685 40.846 39.000 0.268 0.000 1.156 388 F HN 0.550 nan 8.300 nan 0.000 0.463 389 S N 0.563 116.404 115.700 0.235 0.000 2.419 389 S HA -0.033 4.432 4.470 -0.008 0.000 0.233 389 S C 1.387 176.076 174.600 0.148 0.000 1.016 389 S CA 0.973 59.258 58.200 0.143 0.000 0.974 389 S CB -0.466 62.793 63.200 0.099 0.000 0.786 389 S HN 0.880 nan 8.310 nan 0.000 0.492 390 G N 0.143 109.069 108.800 0.209 0.000 4.250 390 G HA2 0.515 4.470 3.960 -0.008 0.000 0.295 390 G HA3 0.515 4.470 3.960 -0.008 0.000 0.295 390 G C -0.678 174.358 174.900 0.227 0.000 1.081 390 G CA -0.462 44.737 45.100 0.164 0.000 0.854 390 G HN 0.444 nan 8.290 nan 0.000 0.524 391 F N 0.390 120.369 119.950 0.049 0.000 2.652 391 F HA 0.537 5.059 4.527 -0.008 0.000 0.320 391 F C -2.067 173.750 175.800 0.027 0.000 1.115 391 F CA -1.045 56.942 58.000 -0.022 0.000 1.053 391 F CB 1.580 40.472 39.000 -0.179 0.000 1.297 391 F HN -0.075 nan 8.300 nan 0.000 0.471 392 Q N 6.223 125.591 119.800 -0.720 0.000 2.321 392 Q HA 0.444 4.779 4.340 -0.008 0.000 0.270 392 Q C -2.717 172.772 176.000 -0.851 0.000 1.032 392 Q CA -1.989 53.376 55.803 -0.731 0.000 0.784 392 Q CB 2.446 31.011 28.738 -0.289 0.000 1.264 392 Q HN 0.396 nan 8.270 nan 0.000 0.448 393 P HA 0.086 nan 4.420 nan 0.000 0.268 393 P C -0.809 176.358 177.300 -0.221 0.000 1.205 393 P CA 0.019 62.921 63.100 -0.331 0.000 0.771 393 P CB 0.657 32.209 31.700 -0.246 0.000 0.858 394 E N 2.164 122.299 120.200 -0.109 0.000 2.149 394 E HA 0.332 4.677 4.350 -0.008 0.000 0.255 394 E C -0.401 176.122 176.600 -0.127 0.000 0.888 394 E CA -0.366 55.969 56.400 -0.108 0.000 0.742 394 E CB 0.663 30.340 29.700 -0.038 0.000 1.164 394 E HN 0.380 nan 8.360 nan 0.000 0.422 395 I N 3.166 123.597 120.570 -0.231 0.000 2.371 395 I HA 0.149 4.314 4.170 -0.008 0.000 0.290 395 I C 0.557 176.608 176.117 -0.109 0.000 1.028 395 I CA -0.054 61.087 61.300 -0.265 0.000 1.345 395 I CB 0.896 38.601 38.000 -0.490 0.000 1.407 395 I HN 0.430 nan 8.210 nan 0.000 0.501 396 T N 2.884 117.429 114.554 -0.015 0.000 2.924 396 T HA 0.585 4.930 4.350 -0.008 0.000 0.291 396 T C -0.145 174.590 174.700 0.057 0.000 1.045 396 T CA -1.201 60.908 62.100 0.015 0.000 1.015 396 T CB 1.533 70.422 68.868 0.035 0.000 1.103 396 T HN 0.658 nan 8.240 nan 0.000 0.496 397 R N 1.151 121.688 120.500 0.062 0.000 2.784 397 R HA 0.603 4.938 4.340 -0.008 0.000 0.266 397 R C 0.299 176.678 176.300 0.133 0.000 1.044 397 R CA -0.464 55.700 56.100 0.107 0.000 1.151 397 R CB -0.202 30.163 30.300 0.107 0.000 1.037 397 R HN 0.826 nan 8.270 nan 0.000 0.478 398 A N 3.232 126.154 122.820 0.170 0.000 2.462 398 A HA 0.295 4.610 4.320 -0.008 0.000 0.243 398 A C -1.915 175.821 177.584 0.254 0.000 1.076 398 A CA -1.369 50.764 52.037 0.160 0.000 0.773 398 A CB -0.337 18.735 19.000 0.119 0.000 1.010 398 A HN 0.763 nan 8.150 nan 0.000 0.493 399 P HA 0.275 nan 4.420 nan 0.000 0.279 399 P C -0.498 176.974 177.300 0.288 0.000 1.239 399 P CA -0.159 63.096 63.100 0.258 0.000 0.789 399 P CB 0.614 32.390 31.700 0.127 0.000 0.933 400 L N 2.330 123.680 121.223 0.211 0.000 2.467 400 L HA 0.061 4.396 4.340 -0.008 0.000 0.270 400 L C 1.197 178.120 176.870 0.087 0.000 1.205 400 L CA -0.840 54.069 54.840 0.114 0.000 0.828 400 L CB -0.099 42.015 42.059 0.092 0.000 1.101 400 L HN 0.309 nan 8.230 nan 0.000 0.479 401 L N 3.290 124.512 121.223 -0.002 0.000 2.660 401 L HA 0.143 4.478 4.340 -0.008 0.000 0.272 401 L C 1.064 177.965 176.870 0.052 0.000 1.194 401 L CA 1.314 56.152 54.840 -0.003 0.000 0.945 401 L CB -0.258 41.772 42.059 -0.047 0.000 1.212 401 L HN 0.801 nan 8.230 nan 0.000 0.490 402 G N 2.870 111.721 108.800 0.085 0.000 2.155 402 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.257 402 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.257 402 G C 0.934 175.911 174.900 0.127 0.000 0.983 402 G CA 0.701 45.863 45.100 0.104 0.000 0.676 402 G HN 0.802 nan 8.290 nan 0.000 0.528 403 E N -0.644 119.662 120.200 0.176 0.000 2.219 403 E HA -0.195 4.150 4.350 -0.008 0.000 0.198 403 E C 1.571 178.168 176.600 -0.005 0.000 0.998 403 E CA 1.556 58.035 56.400 0.131 0.000 0.818 403 E CB -0.047 29.795 29.700 0.237 0.000 0.741 403 E HN 0.785 nan 8.360 nan 0.000 0.477 404 H N -1.761 117.337 119.070 0.048 0.000 2.674 404 H HA 0.209 4.760 4.556 -0.008 0.000 0.274 404 H C 1.329 176.678 175.328 0.035 0.000 1.121 404 H CA 0.328 56.399 56.048 0.039 0.000 1.132 404 H CB 0.592 30.375 29.762 0.034 0.000 1.606 404 H HN 0.002 nan 8.280 nan 0.000 0.558 405 T N 0.657 115.289 114.554 0.131 0.000 2.597 405 T HA -0.193 4.152 4.350 -0.008 0.000 0.267 405 T C 1.372 176.108 174.700 0.060 0.000 1.053 405 T CA 2.114 64.268 62.100 0.091 0.000 1.165 405 T CB -0.105 68.832 68.868 0.115 0.000 0.863 405 T HN 0.436 nan 8.240 nan 0.000 0.427 406 D N 0.429 120.873 120.400 0.073 0.000 2.117 406 D HA -0.060 4.575 4.640 -0.008 0.000 0.198 406 D C 2.122 178.442 176.300 0.034 0.000 0.982 406 D CA 0.842 54.874 54.000 0.054 0.000 0.828 406 D CB -0.506 40.345 40.800 0.085 0.000 0.967 406 D HN 0.531 nan 8.370 nan 0.000 0.464 407 E N 0.579 120.798 120.200 0.032 0.000 2.086 407 E HA -0.184 4.161 4.350 -0.008 0.000 0.200 407 E C 1.995 178.620 176.600 0.042 0.000 1.012 407 E CA 1.121 57.540 56.400 0.032 0.000 0.812 407 E CB 0.145 29.864 29.700 0.032 0.000 0.743 407 E HN 0.026 nan 8.360 nan 0.000 0.453 408 V N 0.927 120.873 119.914 0.054 0.000 2.453 408 V HA -0.196 3.919 4.120 -0.008 0.000 0.247 408 V C 2.344 178.446 176.094 0.014 0.000 1.048 408 V CA 1.155 63.477 62.300 0.036 0.000 1.049 408 V CB -0.285 31.560 31.823 0.036 0.000 0.672 408 V HN 0.338 nan 8.190 nan 0.000 0.457 409 L N -0.525 120.703 121.223 0.008 0.000 2.275 409 L HA -0.152 4.183 4.340 -0.008 0.000 0.215 409 L C 2.413 179.282 176.870 -0.001 0.000 1.119 409 L CA 1.444 56.279 54.840 -0.007 0.000 0.790 409 L CB -0.432 41.610 42.059 -0.028 0.000 0.919 409 L HN 0.313 nan 8.230 nan 0.000 0.443 410 K N -0.318 120.087 120.400 0.007 0.000 2.262 410 K HA -0.056 4.259 4.320 -0.008 0.000 0.200 410 K C 1.808 178.414 176.600 0.009 0.000 1.049 410 K CA 0.492 56.785 56.287 0.009 0.000 0.979 410 K CB 0.168 32.676 32.500 0.012 0.000 0.773 410 K HN 0.279 nan 8.250 nan 0.000 0.474 411 E N 0.916 121.123 120.200 0.011 0.000 2.204 411 E HA -0.109 4.236 4.350 -0.008 0.000 0.194 411 E C 1.609 178.212 176.600 0.005 0.000 0.989 411 E CA 0.633 57.039 56.400 0.010 0.000 0.824 411 E CB 0.070 29.778 29.700 0.012 0.000 0.756 411 E HN 0.233 nan 8.360 nan 0.000 0.477 412 L N -0.661 120.564 121.223 0.004 0.000 2.465 412 L HA 0.017 4.352 4.340 -0.008 0.000 0.224 412 L C 1.478 178.351 176.870 0.004 0.000 1.145 412 L CA 0.663 55.505 54.840 0.002 0.000 0.834 412 L CB -0.017 42.042 42.059 0.001 0.000 0.944 412 L HN 0.346 nan 8.230 nan 0.000 0.451 413 G N -0.287 108.516 108.800 0.004 0.000 2.159 413 G HA2 -0.212 3.743 3.960 -0.008 0.000 0.227 413 G HA3 -0.212 3.743 3.960 -0.008 0.000 0.227 413 G C 0.227 175.130 174.900 0.005 0.000 0.986 413 G CA -0.427 44.676 45.100 0.005 0.000 0.651 413 G HN 0.150 nan 8.290 nan 0.000 0.523 414 L N 1.309 122.534 121.223 0.003 0.000 2.436 414 L HA 0.478 4.813 4.340 -0.008 0.000 0.265 414 L C 0.951 177.823 176.870 0.003 0.000 1.168 414 L CA -0.062 54.778 54.840 0.001 0.000 0.815 414 L CB 0.328 42.384 42.059 -0.005 0.000 1.109 414 L HN 0.508 nan 8.230 nan 0.000 0.462 415 D N -0.991 119.412 120.400 0.004 0.000 2.432 415 D HA 0.083 4.718 4.640 -0.008 0.000 0.258 415 D C 0.282 176.587 176.300 0.008 0.000 1.146 415 D CA -0.676 53.328 54.000 0.007 0.000 1.015 415 D CB 0.964 41.768 40.800 0.007 0.000 1.107 415 D HN 0.420 nan 8.370 nan 0.000 0.529 416 D N -0.165 120.243 120.400 0.013 0.000 2.144 416 D HA -0.152 4.483 4.640 -0.008 0.000 0.200 416 D C 1.905 178.220 176.300 0.024 0.000 0.978 416 D CA 1.385 55.397 54.000 0.020 0.000 0.833 416 D CB -0.130 40.682 40.800 0.020 0.000 0.961 416 D HN 0.536 nan 8.370 nan 0.000 0.470 417 A N 1.013 123.844 122.820 0.018 0.000 2.016 417 A HA -0.108 4.207 4.320 -0.008 0.000 0.217 417 A C 2.097 179.691 177.584 0.016 0.000 1.162 417 A CA 0.797 52.846 52.037 0.020 0.000 0.662 417 A CB -0.171 18.838 19.000 0.016 0.000 0.812 417 A HN 0.003 nan 8.150 nan 0.000 0.450 418 K N -0.282 120.122 120.400 0.008 0.000 2.167 418 K HA 0.069 4.384 4.320 -0.008 0.000 0.203 418 K C 1.668 178.257 176.600 -0.018 0.000 1.052 418 K CA 0.756 57.042 56.287 -0.001 0.000 0.956 418 K CB -0.210 32.288 32.500 -0.003 0.000 0.735 418 K HN 0.496 nan 8.250 nan 0.000 0.451 419 I N 1.339 121.897 120.570 -0.020 0.000 2.264 419 I HA -0.318 3.847 4.170 -0.008 0.000 0.248 419 I C 2.113 178.206 176.117 -0.039 0.000 1.111 419 I CA 1.410 62.673 61.300 -0.060 0.000 1.382 419 I CB -0.062 37.928 38.000 -0.016 0.000 1.060 419 I HN 0.120 nan 8.210 nan 0.000 0.418 420 K N 0.244 120.675 120.400 0.052 0.000 2.097 420 K HA -0.131 4.184 4.320 -0.008 0.000 0.205 420 K C 1.937 178.587 176.600 0.083 0.000 1.050 420 K CA 0.988 57.343 56.287 0.114 0.000 0.938 420 K CB -0.030 32.518 32.500 0.081 0.000 0.718 420 K HN 0.274 nan 8.250 nan 0.000 0.442 421 E N 0.815 121.036 120.200 0.034 0.000 2.285 421 E HA -0.081 4.264 4.350 -0.008 0.000 0.194 421 E C 2.045 178.652 176.600 0.013 0.000 0.997 421 E CA 0.601 57.017 56.400 0.027 0.000 0.845 421 E CB 0.053 29.762 29.700 0.016 0.000 0.782 421 E HN 0.299 nan 8.360 nan 0.000 0.491 422 L N 0.455 121.660 121.223 -0.030 0.000 2.072 422 L HA -0.148 4.187 4.340 -0.008 0.000 0.205 422 L C 2.520 179.366 176.870 -0.040 0.000 1.079 422 L CA 0.953 55.754 54.840 -0.064 0.000 0.752 422 L CB -0.518 41.460 42.059 -0.136 0.000 0.906 422 L HN 0.136 nan 8.230 nan 0.000 0.436 423 H N -0.089 118.990 119.070 0.014 0.000 2.352 423 H HA -0.091 4.460 4.556 -0.008 0.000 0.299 423 H C 2.244 177.578 175.328 0.011 0.000 1.097 423 H CA 1.554 57.609 56.048 0.012 0.000 1.311 423 H CB -0.083 29.686 29.762 0.010 0.000 1.377 423 H HN 0.361 nan 8.280 nan 0.000 0.504 424 A N 1.020 123.919 122.820 0.132 0.000 1.930 424 A HA -0.078 4.238 4.320 -0.008 0.000 0.215 424 A C 2.197 179.812 177.584 0.052 0.000 1.176 424 A CA 0.851 52.934 52.037 0.076 0.000 0.632 424 A CB -0.112 18.922 19.000 0.057 0.000 0.819 424 A HN 0.223 nan 8.150 nan 0.000 0.445 425 K N -1.317 119.109 120.400 0.043 0.000 2.525 425 K HA -0.010 4.305 4.320 -0.008 0.000 0.192 425 K C 0.115 176.734 176.600 0.033 0.000 1.029 425 K CA 0.576 56.882 56.287 0.031 0.000 1.029 425 K CB 0.135 32.647 32.500 0.021 0.000 0.814 425 K HN 0.368 nan 8.250 nan 0.000 0.503 426 Q N -1.086 118.742 119.800 0.046 0.000 2.504 426 Q HA -0.129 4.206 4.340 -0.008 0.000 0.274 426 Q C 0.610 176.633 176.000 0.039 0.000 1.103 426 Q CA 0.773 56.604 55.803 0.047 0.000 0.962 426 Q CB -1.995 26.764 28.738 0.035 0.000 1.322 426 Q HN 0.341 nan 8.270 nan 0.000 0.500 427 V N -5.279 114.653 119.914 0.031 0.000 3.431 427 V HA 0.496 4.611 4.120 -0.008 0.000 0.253 427 V C 0.811 176.914 176.094 0.016 0.000 1.184 427 V CA 0.892 63.206 62.300 0.022 0.000 1.104 427 V CB 0.949 32.781 31.823 0.014 0.000 0.799 427 V HN 0.108 nan 8.190 nan 0.000 0.462 428 V N 0.000 119.918 119.914 0.006 0.000 2.409 428 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 428 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 428 V CB 0.000 31.735 31.823 -0.146 0.000 1.184 428 V HN 0.000 nan 8.190 nan 0.000 0.556