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 2ywv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MPTKQQLLYE GKAKKIYATD EPDVLWVEYK DSATAFNGEK KATIAGKGRL DATA SEQUENCE NNEISSLLFL KLREAGIANH FIEKLSPTEQ LVRRVTIIPL EVVVRNVVAG DATA SEQUENCE SLAKRIGLEE GTPLEAPLVE FYYKNDDLGD PLLLEDHIFI LKLASREEVA DATA SEQUENCE ALKQAALAVN DVLRLHFAER NVRLIDFKLE FGRTADGAIL LADEISPDTC DATA SEQUENCE RLWDAKTNEK LDKDVFRRDL GSLTDAYEVI LQRLGGE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 P HA 0.648 nan 4.420 nan 0.000 0.280 2 P C -0.580 176.837 177.300 0.196 0.000 1.272 2 P CA -0.184 62.978 63.100 0.105 0.000 0.819 2 P CB 1.214 32.954 31.700 0.067 0.000 1.122 3 T N -2.922 111.722 114.554 0.150 0.000 2.885 3 T HA 0.382 4.732 4.350 -0.001 0.000 0.285 3 T C -0.131 174.533 174.700 -0.059 0.000 1.019 3 T CA -1.033 61.121 62.100 0.089 0.000 1.010 3 T CB 1.527 70.392 68.868 -0.004 0.000 1.022 3 T HN 0.387 nan 8.240 nan 0.000 0.466 4 K N 2.073 122.158 120.400 -0.526 0.000 2.412 4 K HA 0.143 4.463 4.320 -0.001 0.000 0.281 4 K C 0.145 176.495 176.600 -0.417 0.000 1.027 4 K CA -0.181 55.597 56.287 -0.848 0.000 0.989 4 K CB 0.397 31.759 32.500 -1.897 0.000 0.935 4 K HN 0.554 nan 8.250 nan 0.000 0.475 5 Q N 1.476 121.153 119.800 -0.205 0.000 3.082 5 Q HA 0.093 4.432 4.340 -0.001 0.000 0.197 5 Q C -0.384 175.629 176.000 0.022 0.000 1.138 5 Q CA -0.389 55.367 55.803 -0.078 0.000 0.544 5 Q CB -0.106 28.625 28.738 -0.012 0.000 4.702 5 Q HN 0.753 nan 8.270 nan 0.000 0.323 6 Q N 1.210 121.047 119.800 0.061 0.000 2.421 6 Q HA 0.173 4.512 4.340 -0.001 0.000 0.255 6 Q C -0.427 175.653 176.000 0.133 0.000 1.013 6 Q CA -0.223 55.636 55.803 0.095 0.000 0.895 6 Q CB 0.412 29.173 28.738 0.039 0.000 1.271 6 Q HN 0.461 nan 8.270 nan 0.000 0.460 7 L N 3.053 124.302 121.223 0.043 0.000 2.410 7 L HA 0.070 4.410 4.340 -0.001 0.000 0.273 7 L C 0.413 177.197 176.870 -0.144 0.000 1.144 7 L CA 0.320 54.986 54.840 -0.290 0.000 0.863 7 L CB 0.220 42.039 42.059 -0.400 0.000 1.140 7 L HN 0.835 nan 8.230 nan 0.000 0.463 8 L N 5.265 126.415 121.223 -0.121 0.000 2.388 8 L HA 0.248 4.588 4.340 -0.001 0.000 0.209 8 L C -0.605 176.307 176.870 0.071 0.000 1.061 8 L CA -0.090 54.748 54.840 -0.004 0.000 0.834 8 L CB 0.099 42.181 42.059 0.037 0.000 1.029 8 L HN 0.622 nan 8.230 nan 0.000 0.473 9 Y N 0.161 120.375 120.300 -0.144 0.000 2.521 9 Y HA 0.352 4.902 4.550 -0.001 0.000 0.328 9 Y C -1.358 174.457 175.900 -0.141 0.000 1.151 9 Y CA -1.287 56.746 58.100 -0.111 0.000 1.054 9 Y CB 1.491 39.912 38.460 -0.065 0.000 1.338 9 Y HN -0.033 nan 8.280 nan 0.000 0.453 10 E N 4.150 123.878 120.200 -0.787 0.000 2.216 10 E HA 0.625 4.975 4.350 -0.001 0.000 0.260 10 E C -0.687 175.399 176.600 -0.856 0.000 0.880 10 E CA -0.667 55.371 56.400 -0.605 0.000 0.765 10 E CB 1.236 30.720 29.700 -0.360 0.000 1.174 10 E HN 0.915 nan 8.360 nan 0.000 0.417 11 G N 2.725 111.210 108.800 -0.525 0.000 2.606 11 G HA2 0.112 4.072 3.960 -0.001 0.000 0.262 11 G HA3 0.112 4.072 3.960 -0.001 0.000 0.262 11 G C 0.440 175.254 174.900 -0.143 0.000 1.394 11 G CA -0.404 44.531 45.100 -0.275 0.000 1.044 11 G HN 0.640 nan 8.290 nan 0.000 0.553 12 K N -1.541 118.826 120.400 -0.054 0.000 2.366 12 K HA 0.325 4.644 4.320 -0.001 0.000 0.198 12 K C 1.471 178.049 176.600 -0.036 0.000 1.044 12 K CA 1.215 57.478 56.287 -0.041 0.000 0.973 12 K CB 0.302 32.795 32.500 -0.010 0.000 0.767 12 K HN 0.295 nan 8.250 nan 0.000 0.475 13 A N 0.820 123.617 122.820 -0.038 0.000 2.141 13 A HA 0.242 4.562 4.320 -0.001 0.000 0.201 13 A C 0.034 177.564 177.584 -0.089 0.000 1.344 13 A CA -0.172 51.842 52.037 -0.039 0.000 0.971 13 A CB 0.524 19.517 19.000 -0.012 0.000 1.035 13 A HN 0.135 nan 8.150 nan 0.000 0.480 14 K N -0.105 120.221 120.400 -0.123 0.000 2.480 14 K HA 0.555 4.875 4.320 -0.001 0.000 0.258 14 K C -1.427 175.125 176.600 -0.080 0.000 0.990 14 K CA -0.715 55.476 56.287 -0.160 0.000 0.857 14 K CB 2.114 34.404 32.500 -0.350 0.000 1.384 14 K HN 0.030 nan 8.250 nan 0.000 0.446 15 K N 1.643 122.032 120.400 -0.018 0.000 2.244 15 K HA 0.444 4.764 4.320 -0.001 0.000 0.260 15 K C -0.749 175.861 176.600 0.016 0.000 0.951 15 K CA -0.786 55.468 56.287 -0.055 0.000 0.826 15 K CB 1.128 33.626 32.500 -0.005 0.000 1.108 15 K HN 0.314 nan 8.250 nan 0.000 0.433 16 I N 4.187 124.720 120.570 -0.061 0.000 2.330 16 I HA 0.259 4.429 4.170 -0.001 0.000 0.289 16 I C -0.545 175.533 176.117 -0.066 0.000 1.001 16 I CA -0.639 60.698 61.300 0.061 0.000 1.193 16 I CB 0.139 38.221 38.000 0.137 0.000 1.345 16 I HN 0.522 nan 8.210 nan 0.000 0.461 17 Y N 3.603 123.989 120.300 0.143 0.000 2.457 17 Y HA 0.682 5.232 4.550 -0.001 0.000 0.333 17 Y C 0.720 176.680 175.900 0.101 0.000 1.119 17 Y CA -0.717 57.428 58.100 0.076 0.000 1.143 17 Y CB 1.753 40.196 38.460 -0.028 0.000 1.230 17 Y HN 0.639 nan 8.280 nan 0.000 0.469 18 A N 0.998 123.944 122.820 0.210 0.000 2.271 18 A HA 0.715 5.034 4.320 -0.001 0.000 0.288 18 A C 0.188 177.856 177.584 0.140 0.000 1.094 18 A CA 0.041 52.165 52.037 0.145 0.000 0.828 18 A CB 0.294 19.346 19.000 0.087 0.000 1.091 18 A HN 0.772 nan 8.150 nan 0.000 0.493 19 T N -2.280 112.346 114.554 0.121 0.000 2.762 19 T HA 0.429 4.778 4.350 -0.001 0.000 0.272 19 T C 0.395 175.132 174.700 0.062 0.000 0.982 19 T CA 0.164 62.330 62.100 0.110 0.000 1.013 19 T CB 0.943 69.913 68.868 0.170 0.000 1.309 19 T HN 0.632 nan 8.240 nan 0.000 0.572 20 D N -0.674 119.757 120.400 0.052 0.000 2.363 20 D HA -0.027 4.613 4.640 -0.001 0.000 0.220 20 D C 0.027 176.346 176.300 0.032 0.000 0.994 20 D CA 0.276 54.294 54.000 0.031 0.000 0.890 20 D CB 0.098 40.912 40.800 0.024 0.000 0.906 20 D HN 0.696 nan 8.370 nan 0.000 0.530 21 E N 1.654 121.878 120.200 0.041 0.000 2.133 21 E HA 0.150 4.499 4.350 -0.001 0.000 0.274 21 E C -1.645 174.975 176.600 0.034 0.000 0.930 21 E CA -2.121 54.297 56.400 0.031 0.000 0.770 21 E CB 2.204 31.920 29.700 0.026 0.000 1.104 21 E HN -0.049 nan 8.360 nan 0.000 0.403 22 P HA -0.189 nan 4.420 nan 0.000 0.217 22 P C 0.098 177.415 177.300 0.028 0.000 1.148 22 P CA 1.283 64.399 63.100 0.027 0.000 0.828 22 P CB 0.383 32.096 31.700 0.021 0.000 0.783 23 D N -0.597 119.816 120.400 0.023 0.000 2.342 23 D HA 0.140 4.779 4.640 -0.001 0.000 0.221 23 D C 0.155 176.465 176.300 0.017 0.000 1.101 23 D CA 0.100 54.112 54.000 0.020 0.000 0.837 23 D CB 0.518 41.327 40.800 0.014 0.000 0.938 23 D HN 0.081 nan 8.370 nan 0.000 0.508 24 V N 1.389 121.317 119.914 0.024 0.000 2.540 24 V HA 0.400 4.520 4.120 -0.001 0.000 0.302 24 V C -0.044 176.085 176.094 0.059 0.000 1.035 24 V CA -0.781 61.530 62.300 0.018 0.000 0.873 24 V CB 2.622 34.450 31.823 0.008 0.000 0.992 24 V HN -0.077 nan 8.190 nan 0.000 0.428 25 L N 3.196 124.451 121.223 0.053 0.000 2.330 25 L HA 0.583 4.923 4.340 -0.001 0.000 0.271 25 L C -1.011 175.959 176.870 0.167 0.000 1.013 25 L CA -0.492 54.422 54.840 0.124 0.000 0.816 25 L CB 2.295 44.417 42.059 0.106 0.000 1.287 25 L HN 0.650 nan 8.230 nan 0.000 0.435 26 W N 3.332 124.673 121.300 0.067 0.000 2.318 26 W HA 0.537 5.197 4.660 -0.000 0.000 0.315 26 W C -1.636 174.977 176.519 0.155 0.000 1.033 26 W CA -0.557 56.835 57.345 0.079 0.000 1.275 26 W CB 1.424 30.928 29.460 0.074 0.000 1.250 26 W HN 0.066 nan 8.180 nan 0.000 0.421 27 V N 5.884 125.924 119.914 0.211 0.000 2.394 27 V HA 0.242 4.362 4.120 -0.001 0.000 0.282 27 V C -0.069 176.206 176.094 0.302 0.000 1.031 27 V CA -0.560 61.888 62.300 0.247 0.000 0.881 27 V CB 1.610 33.522 31.823 0.149 0.000 0.982 27 V HN 0.478 nan 8.190 nan 0.000 0.451 28 E N 3.486 123.897 120.200 0.351 0.000 2.155 28 E HA 0.383 4.733 4.350 -0.001 0.000 0.264 28 E C -1.666 175.065 176.600 0.217 0.000 0.886 28 E CA -0.686 55.926 56.400 0.353 0.000 0.752 28 E CB 1.114 31.076 29.700 0.436 0.000 1.133 28 E HN 0.626 nan 8.360 nan 0.000 0.414 29 Y N 3.172 123.557 120.300 0.141 0.000 2.359 29 Y HA 0.181 4.731 4.550 0.000 0.000 0.334 29 Y C 0.622 176.574 175.900 0.086 0.000 1.058 29 Y CA -0.044 58.120 58.100 0.108 0.000 1.244 29 Y CB 0.837 39.354 38.460 0.095 0.000 1.187 29 Y HN 0.265 nan 8.280 nan 0.000 0.510 30 K N 1.998 122.485 120.400 0.145 0.000 2.090 30 K HA 0.161 4.481 4.320 -0.001 0.000 0.250 30 K C -0.640 176.007 176.600 0.078 0.000 1.004 30 K CA -0.751 55.591 56.287 0.092 0.000 0.919 30 K CB 0.632 33.153 32.500 0.034 0.000 1.045 30 K HN 0.522 nan 8.250 nan 0.000 0.471 31 D N 1.620 122.043 120.400 0.038 0.000 3.134 31 D HA 0.040 4.679 4.640 -0.001 0.000 0.248 31 D C -0.519 175.753 176.300 -0.046 0.000 1.273 31 D CA 0.184 54.183 54.000 -0.000 0.000 0.904 31 D CB -0.047 40.751 40.800 -0.004 0.000 1.089 31 D HN 0.421 nan 8.370 nan 0.000 0.478 32 S N -1.056 114.612 115.700 -0.054 0.000 2.542 32 S HA 0.858 5.328 4.470 -0.001 0.000 0.293 32 S C -0.460 174.043 174.600 -0.161 0.000 1.089 32 S CA -0.948 57.193 58.200 -0.099 0.000 0.961 32 S CB 2.783 65.947 63.200 -0.059 0.000 1.062 32 S HN 0.106 nan 8.310 nan 0.000 0.483 33 A N 1.607 124.256 122.820 -0.286 0.000 2.386 33 A HA 0.948 5.268 4.320 -0.001 0.000 0.311 33 A C -0.054 177.374 177.584 -0.259 0.000 1.068 33 A CA -0.684 51.087 52.037 -0.444 0.000 0.743 33 A CB 1.488 19.824 19.000 -1.107 0.000 1.258 33 A HN 1.535 nan 8.150 nan 0.000 0.429 34 T N -1.551 112.961 114.554 -0.069 0.000 2.896 34 T HA 0.914 5.264 4.350 -0.001 0.000 0.297 34 T C -0.523 174.262 174.700 0.140 0.000 1.108 34 T CA -0.097 62.063 62.100 0.100 0.000 1.004 34 T CB 1.704 70.597 68.868 0.041 0.000 1.159 34 T HN 2.316 nan 8.240 nan 0.000 0.499 35 A N 0.970 123.835 122.820 0.075 0.000 2.610 35 A HA 0.739 5.059 4.320 -0.001 0.000 0.291 35 A C -0.659 176.815 177.584 -0.182 0.000 1.086 35 A CA -1.042 50.860 52.037 -0.225 0.000 0.677 35 A CB 0.211 18.859 19.000 -0.586 0.000 1.278 35 A HN 1.496 nan 8.150 nan 0.000 0.414 36 F N 0.487 120.464 119.950 0.044 0.000 2.797 36 F HA -0.281 4.246 4.527 -0.001 0.000 0.273 36 F C 0.954 176.768 175.800 0.024 0.000 1.020 36 F CA 1.209 59.221 58.000 0.020 0.000 0.961 36 F CB -1.541 37.461 39.000 0.003 0.000 1.020 36 F HN 1.234 nan 8.300 nan 0.000 0.840 37 N N -1.305 117.486 118.700 0.151 0.000 2.714 37 N HA -0.108 4.632 4.740 -0.001 0.000 0.252 37 N C 0.621 176.183 175.510 0.087 0.000 1.014 37 N CA 1.580 54.687 53.050 0.095 0.000 0.735 37 N CB -1.495 37.044 38.487 0.088 0.000 0.924 37 N HN 1.711 nan 8.380 nan 0.000 0.540 38 G N -1.263 107.586 108.800 0.082 0.000 2.168 38 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.263 38 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.263 38 G C 0.536 175.493 174.900 0.095 0.000 0.977 38 G CA 0.818 45.963 45.100 0.075 0.000 0.659 38 G HN 0.796 nan 8.290 nan 0.000 0.533 39 E N -0.050 120.231 120.200 0.135 0.000 2.216 39 E HA 0.036 4.386 4.350 -0.001 0.000 0.192 39 E C 1.226 177.917 176.600 0.153 0.000 0.988 39 E CA 0.886 57.370 56.400 0.139 0.000 0.834 39 E CB 0.033 29.831 29.700 0.163 0.000 0.772 39 E HN 0.459 nan 8.360 nan 0.000 0.479 40 K N 0.735 121.243 120.400 0.180 0.000 2.358 40 K HA 0.275 4.595 4.320 -0.001 0.000 0.260 40 K C -1.379 175.358 176.600 0.228 0.000 0.956 40 K CA -0.537 55.846 56.287 0.161 0.000 0.834 40 K CB 1.165 33.722 32.500 0.095 0.000 1.102 40 K HN -0.174 nan 8.250 nan 0.000 0.431 41 K N 1.806 122.353 120.400 0.245 0.000 2.509 41 K HA 0.830 5.149 4.320 -0.001 0.000 0.266 41 K C -1.643 175.104 176.600 0.246 0.000 0.987 41 K CA -1.180 55.248 56.287 0.235 0.000 0.868 41 K CB 2.221 34.784 32.500 0.106 0.000 1.421 41 K HN 0.649 nan 8.250 nan 0.000 0.444 42 A N 0.420 123.294 122.820 0.089 0.000 2.567 42 A HA 0.500 4.820 4.320 -0.001 0.000 0.291 42 A C -1.433 176.098 177.584 -0.089 0.000 1.048 42 A CA -0.733 51.325 52.037 0.034 0.000 0.661 42 A CB 1.513 20.600 19.000 0.145 0.000 1.288 42 A HN 0.450 nan 8.150 nan 0.000 0.424 43 T N 2.134 116.655 114.554 -0.055 0.000 2.767 43 T HA 0.559 4.909 4.350 -0.001 0.000 0.288 43 T C -0.308 174.334 174.700 -0.096 0.000 0.963 43 T CA -0.044 62.014 62.100 -0.071 0.000 1.019 43 T CB 0.226 69.075 68.868 -0.032 0.000 0.923 43 T HN 0.402 nan 8.240 nan 0.000 0.468 44 I N 3.136 123.628 120.570 -0.130 0.000 2.437 44 I HA 0.371 4.541 4.170 -0.001 0.000 0.279 44 I C 0.660 176.722 176.117 -0.093 0.000 1.028 44 I CA -1.205 60.010 61.300 -0.140 0.000 1.142 44 I CB 0.468 38.323 38.000 -0.242 0.000 1.266 44 I HN 0.663 nan 8.210 nan 0.000 0.461 45 A N 4.155 126.939 122.820 -0.060 0.000 2.548 45 A HA 0.465 4.785 4.320 -0.001 0.000 0.247 45 A C 1.382 178.943 177.584 -0.038 0.000 1.067 45 A CA 0.971 52.986 52.037 -0.036 0.000 0.757 45 A CB -0.158 18.829 19.000 -0.023 0.000 0.996 45 A HN 1.397 nan 8.150 nan 0.000 0.504 46 G N 1.838 110.626 108.800 -0.019 0.000 2.225 46 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.254 46 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.254 46 G C 1.174 176.067 174.900 -0.011 0.000 0.988 46 G CA 0.977 46.071 45.100 -0.011 0.000 0.625 46 G HN 0.989 nan 8.290 nan 0.000 0.527 47 K N 0.719 121.097 120.400 -0.037 0.000 2.057 47 K HA 0.051 4.371 4.320 -0.001 0.000 0.207 47 K C 2.705 179.341 176.600 0.059 0.000 1.049 47 K CA 2.028 58.296 56.287 -0.033 0.000 0.931 47 K CB -0.816 31.619 32.500 -0.108 0.000 0.714 47 K HN 0.448 nan 8.250 nan 0.000 0.440 48 G N 1.307 110.153 108.800 0.076 0.000 2.446 48 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 48 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 48 G C 1.562 176.509 174.900 0.078 0.000 1.168 48 G CA 0.962 46.154 45.100 0.152 0.000 0.771 48 G HN 0.351 nan 8.290 nan 0.000 0.551 49 R N -0.034 120.491 120.500 0.042 0.000 2.070 49 R HA 0.039 4.379 4.340 -0.001 0.000 0.233 49 R C 2.629 178.912 176.300 -0.030 0.000 1.137 49 R CA 1.221 57.322 56.100 0.003 0.000 0.945 49 R CB -0.432 29.876 30.300 0.013 0.000 0.845 49 R HN 0.390 nan 8.270 nan 0.000 0.430 50 L N 1.042 122.273 121.223 0.014 0.000 2.012 50 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 50 L C 2.172 179.035 176.870 -0.011 0.000 1.073 50 L CA 1.447 56.311 54.840 0.040 0.000 0.748 50 L CB -0.587 41.557 42.059 0.142 0.000 0.891 50 L HN 0.294 nan 8.230 nan 0.000 0.431 51 N N -0.143 118.548 118.700 -0.015 0.000 2.188 51 N HA -0.179 4.561 4.740 -0.001 0.000 0.184 51 N C 1.655 176.852 175.510 -0.522 0.000 1.018 51 N CA 1.276 54.244 53.050 -0.136 0.000 0.858 51 N CB -0.522 38.007 38.487 0.070 0.000 0.989 51 N HN 0.310 nan 8.380 nan 0.000 0.426 52 N N 1.130 119.398 118.700 -0.721 0.000 2.142 52 N HA -0.108 4.632 4.740 -0.001 0.000 0.186 52 N C 1.409 176.727 175.510 -0.320 0.000 1.023 52 N CA 1.212 53.788 53.050 -0.791 0.000 0.852 52 N CB 0.065 38.289 38.487 -0.438 0.000 0.998 52 N HN 0.287 nan 8.380 nan 0.000 0.424 53 E N -0.346 119.735 120.200 -0.198 0.000 2.072 53 E HA -0.081 4.269 4.350 -0.001 0.000 0.191 53 E C 1.972 178.490 176.600 -0.138 0.000 0.985 53 E CA 0.961 57.290 56.400 -0.120 0.000 0.801 53 E CB -0.034 29.624 29.700 -0.071 0.000 0.750 53 E HN 0.457 nan 8.360 nan 0.000 0.452 54 I N 0.384 120.869 120.570 -0.142 0.000 2.202 54 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 54 I C 2.631 178.627 176.117 -0.202 0.000 1.091 54 I CA 0.675 61.891 61.300 -0.141 0.000 1.368 54 I CB -0.251 37.683 38.000 -0.109 0.000 1.058 54 I HN 0.056 nan 8.210 nan 0.000 0.410 55 S N 0.205 115.778 115.700 -0.211 0.000 2.370 55 S HA -0.203 4.266 4.470 -0.001 0.000 0.226 55 S C 2.262 176.713 174.600 -0.247 0.000 1.033 55 S CA 2.075 60.153 58.200 -0.204 0.000 1.011 55 S CB -0.169 63.023 63.200 -0.014 0.000 0.852 55 S HN 0.404 nan 8.310 nan 0.000 0.457 56 S N 1.517 117.053 115.700 -0.273 0.000 2.359 56 S HA -0.039 4.430 4.470 -0.001 0.000 0.224 56 S C 1.807 176.075 174.600 -0.554 0.000 1.035 56 S CA 1.508 59.352 58.200 -0.594 0.000 1.018 56 S CB -0.573 62.508 63.200 -0.199 0.000 0.876 56 S HN 0.459 nan 8.310 nan 0.000 0.448 57 L N 0.998 122.032 121.223 -0.316 0.000 2.042 57 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 57 L C 2.285 178.963 176.870 -0.319 0.000 1.076 57 L CA 1.131 55.818 54.840 -0.256 0.000 0.749 57 L CB -0.599 41.357 42.059 -0.171 0.000 0.893 57 L HN 0.295 nan 8.230 nan 0.000 0.432 58 L N -1.754 119.244 121.223 -0.375 0.000 2.093 58 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 58 L C 2.509 179.108 176.870 -0.451 0.000 1.085 58 L CA 1.073 55.640 54.840 -0.456 0.000 0.755 58 L CB -0.480 41.285 42.059 -0.491 0.000 0.904 58 L HN 0.128 nan 8.230 nan 0.000 0.435 59 F N 0.077 119.794 119.950 -0.388 0.000 2.234 59 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 59 F C 2.269 177.896 175.800 -0.288 0.000 1.087 59 F CA 1.059 58.861 58.000 -0.330 0.000 1.340 59 F CB -0.502 38.247 39.000 -0.418 0.000 1.031 59 F HN -0.067 nan 8.300 nan 0.000 0.500 60 L N -0.453 120.647 121.223 -0.205 0.000 2.093 60 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 60 L C 2.459 179.255 176.870 -0.124 0.000 1.085 60 L CA 1.125 55.899 54.840 -0.110 0.000 0.755 60 L CB -0.496 41.488 42.059 -0.125 0.000 0.904 60 L HN 0.006 nan 8.230 nan 0.000 0.435 61 K N 0.909 121.169 120.400 -0.233 0.000 2.097 61 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 61 K C 1.930 178.395 176.600 -0.226 0.000 1.050 61 K CA 1.479 57.578 56.287 -0.314 0.000 0.938 61 K CB -0.350 31.774 32.500 -0.625 0.000 0.718 61 K HN 0.159 nan 8.250 nan 0.000 0.442 62 L N 0.364 121.481 121.223 -0.177 0.000 2.046 62 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 62 L C 2.810 179.670 176.870 -0.015 0.000 1.077 62 L CA 1.568 56.357 54.840 -0.086 0.000 0.747 62 L CB -0.468 41.577 42.059 -0.024 0.000 0.896 62 L HN 0.275 nan 8.230 nan 0.000 0.432 63 R N 0.548 121.059 120.500 0.019 0.000 2.091 63 R HA -0.244 4.096 4.340 -0.001 0.000 0.238 63 R C 2.197 178.502 176.300 0.008 0.000 1.136 63 R CA 1.996 58.120 56.100 0.041 0.000 0.959 63 R CB -0.215 30.128 30.300 0.072 0.000 0.856 63 R HN 0.396 nan 8.270 nan 0.000 0.437 64 E N -0.258 119.928 120.200 -0.023 0.000 2.153 64 E HA -0.159 4.191 4.350 -0.001 0.000 0.194 64 E C 1.373 177.954 176.600 -0.031 0.000 0.988 64 E CA 1.140 57.521 56.400 -0.031 0.000 0.811 64 E CB -0.056 29.610 29.700 -0.056 0.000 0.746 64 E HN 0.499 nan 8.360 nan 0.000 0.466 65 A N -0.050 122.743 122.820 -0.045 0.000 2.238 65 A HA 0.223 4.543 4.320 -0.001 0.000 0.208 65 A C 1.600 179.180 177.584 -0.007 0.000 1.177 65 A CA 0.915 52.931 52.037 -0.035 0.000 0.804 65 A CB -0.287 18.677 19.000 -0.059 0.000 0.823 65 A HN 0.462 nan 8.150 nan 0.000 0.482 66 G N -0.949 107.854 108.800 0.005 0.000 2.132 66 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.228 66 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.228 66 G C -0.018 174.904 174.900 0.038 0.000 1.000 66 G CA 0.159 45.272 45.100 0.021 0.000 0.693 66 G HN 0.454 nan 8.290 nan 0.000 0.515 67 I N 1.657 122.253 120.570 0.044 0.000 2.307 67 I HA 0.527 4.697 4.170 -0.001 0.000 0.289 67 I C 1.097 177.273 176.117 0.099 0.000 1.021 67 I CA -0.504 60.840 61.300 0.073 0.000 1.224 67 I CB 1.423 39.463 38.000 0.067 0.000 1.376 67 I HN 0.322 nan 8.210 nan 0.000 0.470 68 A N 7.964 130.849 122.820 0.108 0.000 2.546 68 A HA 0.235 4.555 4.320 -0.001 0.000 0.243 68 A C 0.049 177.717 177.584 0.139 0.000 1.063 68 A CA 0.156 52.261 52.037 0.113 0.000 0.757 68 A CB -0.070 18.995 19.000 0.108 0.000 0.991 68 A HN 0.939 nan 8.150 nan 0.000 0.503 69 N N 1.191 119.966 118.700 0.124 0.000 2.927 69 N HA 0.129 4.868 4.740 -0.001 0.000 0.248 69 N C 0.011 175.579 175.510 0.097 0.000 1.443 69 N CA -0.362 52.758 53.050 0.115 0.000 0.870 69 N CB 0.461 39.072 38.487 0.207 0.000 1.444 69 N HN 0.691 nan 8.380 nan 0.000 0.519 70 H N -0.156 118.805 119.070 -0.182 0.000 2.551 70 H HA 0.163 4.718 4.556 -0.001 0.000 0.266 70 H C -0.164 175.030 175.328 -0.223 0.000 0.977 70 H CA -0.538 55.403 56.048 -0.179 0.000 1.163 70 H CB -0.642 29.021 29.762 -0.165 0.000 1.381 70 H HN 0.475 nan 8.280 nan 0.000 0.581 71 F N 1.305 120.964 119.950 -0.485 0.000 2.543 71 F HA 0.177 4.704 4.527 -0.000 0.000 0.375 71 F C 0.844 176.485 175.800 -0.264 0.000 1.075 71 F CA -0.089 57.589 58.000 -0.537 0.000 1.225 71 F CB 0.498 39.226 39.000 -0.453 0.000 1.099 71 F HN -0.041 nan 8.300 nan 0.000 0.561 72 I N 3.107 123.126 120.570 -0.919 0.000 2.900 72 I HA 0.109 4.278 4.170 -0.001 0.000 0.251 72 I C -0.211 175.432 176.117 -0.789 0.000 1.102 72 I CA 0.279 61.208 61.300 -0.619 0.000 1.457 72 I CB 0.098 37.838 38.000 -0.433 0.000 1.285 72 I HN 0.637 nan 8.210 nan 0.000 0.459 73 E N 0.663 120.185 120.200 -1.130 0.000 2.396 73 E HA 0.253 4.602 4.350 -0.001 0.000 0.280 73 E C -1.114 175.150 176.600 -0.560 0.000 1.065 73 E CA -0.903 55.072 56.400 -0.708 0.000 0.831 73 E CB 1.512 31.022 29.700 -0.317 0.000 1.272 73 E HN -0.094 nan 8.360 nan 0.000 0.443 74 K N 1.919 122.268 120.400 -0.086 0.000 2.270 74 K HA 0.251 4.571 4.320 -0.001 0.000 0.276 74 K C 0.103 176.617 176.600 -0.143 0.000 1.023 74 K CA -0.212 56.073 56.287 -0.004 0.000 0.955 74 K CB 0.663 33.234 32.500 0.119 0.000 0.975 74 K HN 0.642 nan 8.250 nan 0.000 0.471 75 L N 1.663 122.756 121.223 -0.215 0.000 2.388 75 L HA 0.088 4.427 4.340 -0.001 0.000 0.209 75 L C 0.686 177.474 176.870 -0.137 0.000 1.061 75 L CA 0.062 54.738 54.840 -0.274 0.000 0.834 75 L CB 0.404 42.100 42.059 -0.605 0.000 1.029 75 L HN 0.771 nan 8.230 nan 0.000 0.473 76 S N -2.412 113.235 115.700 -0.088 0.000 2.727 76 S HA 0.385 4.855 4.470 -0.001 0.000 0.278 76 S C -2.427 172.170 174.600 -0.005 0.000 1.186 76 S CA -0.831 57.358 58.200 -0.019 0.000 0.836 76 S CB 0.998 64.214 63.200 0.027 0.000 1.186 76 S HN -0.238 nan 8.310 nan 0.000 0.499 77 P HA 0.001 nan 4.420 nan 0.000 0.222 77 P C 1.087 178.394 177.300 0.012 0.000 1.147 77 P CA 1.846 64.951 63.100 0.007 0.000 0.790 77 P CB -0.381 31.327 31.700 0.013 0.000 0.780 78 T N -5.141 109.441 114.554 0.047 0.000 3.003 78 T HA 0.253 4.603 4.350 -0.001 0.000 0.261 78 T C 0.387 175.183 174.700 0.162 0.000 1.003 78 T CA -0.297 61.862 62.100 0.099 0.000 0.917 78 T CB 0.115 69.065 68.868 0.137 0.000 1.084 78 T HN 0.086 nan 8.240 nan 0.000 0.522 79 E N 1.390 121.638 120.200 0.079 0.000 2.299 79 E HA 0.616 4.966 4.350 -0.001 0.000 0.265 79 E C -0.892 175.632 176.600 -0.128 0.000 0.911 79 E CA -1.033 55.375 56.400 0.014 0.000 0.789 79 E CB 1.789 31.459 29.700 -0.051 0.000 1.246 79 E HN 0.550 nan 8.360 nan 0.000 0.427 80 Q N 0.918 120.600 119.800 -0.197 0.000 2.435 80 Q HA 0.547 4.887 4.340 -0.001 0.000 0.282 80 Q C -1.737 174.023 176.000 -0.399 0.000 1.020 80 Q CA -1.037 54.621 55.803 -0.242 0.000 0.820 80 Q CB 1.364 30.139 28.738 0.061 0.000 1.436 80 Q HN 0.362 nan 8.270 nan 0.000 0.395 81 L N 2.268 123.189 121.223 -0.503 0.000 2.307 81 L HA 0.752 5.091 4.340 -0.001 0.000 0.282 81 L C -0.838 175.739 176.870 -0.489 0.000 1.051 81 L CA -0.357 54.217 54.840 -0.443 0.000 0.804 81 L CB 1.814 43.623 42.059 -0.416 0.000 1.197 81 L HN 0.678 nan 8.230 nan 0.000 0.431 82 V N 1.875 121.580 119.914 -0.348 0.000 3.130 82 V HA 0.664 4.784 4.120 -0.001 0.000 0.310 82 V C -0.468 175.507 176.094 -0.198 0.000 1.158 82 V CA -1.220 60.828 62.300 -0.420 0.000 1.029 82 V CB 1.980 33.419 31.823 -0.641 0.000 1.057 82 V HN 0.692 nan 8.190 nan 0.000 0.436 83 R N 1.465 121.883 120.500 -0.137 0.000 2.389 83 R HA 0.434 4.773 4.340 -0.001 0.000 0.295 83 R C 0.106 176.431 176.300 0.042 0.000 1.075 83 R CA -0.524 55.561 56.100 -0.025 0.000 1.005 83 R CB 0.883 31.184 30.300 0.002 0.000 0.987 83 R HN 0.772 nan 8.270 nan 0.000 0.452 84 R N 2.604 123.126 120.500 0.036 0.000 2.442 84 R HA 0.184 4.524 4.340 -0.001 0.000 0.291 84 R C -0.287 176.043 176.300 0.050 0.000 1.069 84 R CA -0.242 55.888 56.100 0.051 0.000 1.022 84 R CB 0.537 30.862 30.300 0.040 0.000 0.976 84 R HN 0.536 nan 8.270 nan 0.000 0.443 85 V N 0.095 120.041 119.914 0.053 0.000 3.160 85 V HA 0.540 4.660 4.120 -0.001 0.000 0.310 85 V C -0.648 175.464 176.094 0.031 0.000 1.181 85 V CA -0.920 61.406 62.300 0.044 0.000 1.047 85 V CB 2.251 34.105 31.823 0.051 0.000 1.068 85 V HN 0.682 nan 8.190 nan 0.000 0.441 86 T N 4.457 119.029 114.554 0.030 0.000 2.781 86 T HA 0.521 4.870 4.350 -0.001 0.000 0.305 86 T C 0.103 174.822 174.700 0.031 0.000 1.001 86 T CA -0.163 61.949 62.100 0.020 0.000 0.950 86 T CB 0.120 69.000 68.868 0.020 0.000 0.955 86 T HN 0.557 nan 8.240 nan 0.000 0.471 87 I N 4.020 124.601 120.570 0.017 0.000 2.683 87 I HA 0.061 4.231 4.170 -0.001 0.000 0.286 87 I C 0.793 176.948 176.117 0.063 0.000 1.175 87 I CA 0.035 61.358 61.300 0.038 0.000 1.429 87 I CB 0.033 38.038 38.000 0.007 0.000 1.371 87 I HN 0.560 nan 8.210 nan 0.000 0.569 88 I N 8.829 129.463 120.570 0.106 0.000 2.396 88 I HA 0.111 4.281 4.170 -0.001 0.000 0.289 88 I C -1.504 174.697 176.117 0.140 0.000 1.056 88 I CA -1.505 59.866 61.300 0.117 0.000 1.365 88 I CB 0.825 38.907 38.000 0.137 0.000 1.407 88 I HN 0.358 nan 8.210 nan 0.000 0.509 89 P HA 0.122 nan 4.420 nan 0.000 0.237 89 P C -0.780 176.679 177.300 0.265 0.000 1.701 89 P CA 0.513 63.725 63.100 0.187 0.000 0.955 89 P CB -0.218 31.617 31.700 0.225 0.000 1.937 90 L N 0.769 122.139 121.223 0.245 0.000 2.431 90 L HA 0.411 4.751 4.340 -0.001 0.000 0.266 90 L C 0.237 177.290 176.870 0.305 0.000 0.978 90 L CA -0.825 54.197 54.840 0.304 0.000 0.822 90 L CB 2.739 44.990 42.059 0.321 0.000 1.310 90 L HN -0.144 nan 8.230 nan 0.000 0.409 91 E N 3.057 123.448 120.200 0.318 0.000 2.081 91 E HA 0.277 4.626 4.350 -0.001 0.000 0.276 91 E C -0.862 175.899 176.600 0.267 0.000 0.950 91 E CA -0.419 56.136 56.400 0.258 0.000 0.776 91 E CB 2.101 31.931 29.700 0.216 0.000 1.094 91 E HN 0.167 nan 8.360 nan 0.000 0.402 92 V N 4.137 124.175 119.914 0.207 0.000 2.368 92 V HA 0.175 4.294 4.120 -0.001 0.000 0.266 92 V C 0.305 176.373 176.094 -0.043 0.000 1.045 92 V CA -0.642 61.673 62.300 0.024 0.000 0.899 92 V CB 1.119 33.057 31.823 0.191 0.000 1.006 92 V HN 0.308 nan 8.190 nan 0.000 0.470 93 V N 5.951 125.786 119.914 -0.131 0.000 2.435 93 V HA 0.490 4.609 4.120 -0.001 0.000 0.290 93 V C -0.032 175.851 176.094 -0.351 0.000 1.030 93 V CA -0.538 61.653 62.300 -0.181 0.000 0.881 93 V CB 2.007 33.845 31.823 0.025 0.000 0.983 93 V HN 0.581 nan 8.190 nan 0.000 0.445 94 V N 5.985 125.520 119.914 -0.631 0.000 2.448 94 V HA 0.569 4.689 4.120 -0.001 0.000 0.295 94 V C -0.114 175.665 176.094 -0.525 0.000 1.025 94 V CA -0.735 61.179 62.300 -0.643 0.000 0.859 94 V CB 1.858 33.094 31.823 -0.978 0.000 0.988 94 V HN 0.837 nan 8.190 nan 0.000 0.431 95 R N 3.461 123.789 120.500 -0.287 0.000 2.480 95 R HA 0.478 4.818 4.340 -0.001 0.000 0.306 95 R C 0.043 176.260 176.300 -0.139 0.000 0.958 95 R CA -0.620 55.361 56.100 -0.199 0.000 0.861 95 R CB 1.553 31.773 30.300 -0.134 0.000 1.171 95 R HN 0.604 nan 8.270 nan 0.000 0.445 96 N N 0.613 119.238 118.700 -0.124 0.000 2.388 96 N HA 0.074 4.814 4.740 -0.001 0.000 0.176 96 N C -0.155 175.304 175.510 -0.085 0.000 1.062 96 N CA 0.616 53.618 53.050 -0.081 0.000 0.895 96 N CB 1.000 39.454 38.487 -0.054 0.000 1.018 96 N HN 0.167 nan 8.380 nan 0.000 0.456 97 V N 0.934 120.772 119.914 -0.126 0.000 2.971 97 V HA 0.303 4.422 4.120 -0.001 0.000 0.309 97 V C -0.194 175.842 176.094 -0.098 0.000 1.130 97 V CA -0.929 61.304 62.300 -0.111 0.000 0.964 97 V CB 2.945 34.660 31.823 -0.180 0.000 1.029 97 V HN -0.298 nan 8.190 nan 0.000 0.427 98 V N 3.242 123.137 119.914 -0.031 0.000 2.470 98 V HA 0.738 4.858 4.120 -0.001 0.000 0.276 98 V C 0.517 176.631 176.094 0.034 0.000 1.040 98 V CA 0.826 63.125 62.300 -0.001 0.000 1.008 98 V CB 0.465 32.303 31.823 0.026 0.000 0.990 98 V HN 1.195 nan 8.190 nan 0.000 0.477 99 A N 3.849 126.685 122.820 0.026 0.000 2.536 99 A HA 0.884 5.204 4.320 -0.001 0.000 0.293 99 A C 0.455 178.083 177.584 0.074 0.000 1.119 99 A CA 0.078 52.170 52.037 0.093 0.000 0.654 99 A CB 0.575 19.624 19.000 0.083 0.000 1.291 99 A HN 1.968 nan 8.150 nan 0.000 0.439 100 G N 0.409 109.278 108.800 0.116 0.000 2.634 100 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.309 100 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.309 100 G C 1.531 176.476 174.900 0.076 0.000 1.265 100 G CA 2.220 47.376 45.100 0.094 0.000 0.998 100 G HN 2.367 nan 8.290 nan 0.000 0.551 101 S N -0.261 115.474 115.700 0.057 0.000 2.399 101 S HA -0.046 4.423 4.470 -0.001 0.000 0.231 101 S C 2.394 177.036 174.600 0.070 0.000 1.022 101 S CA 2.175 60.411 58.200 0.060 0.000 0.983 101 S CB -0.230 62.989 63.200 0.032 0.000 0.803 101 S HN 1.402 nan 8.310 nan 0.000 0.480 102 L N 2.283 123.544 121.223 0.064 0.000 2.056 102 L HA 0.217 4.557 4.340 -0.001 0.000 0.207 102 L C 2.628 179.530 176.870 0.054 0.000 1.078 102 L CA 1.667 56.545 54.840 0.063 0.000 0.749 102 L CB -1.337 40.748 42.059 0.044 0.000 0.901 102 L HN 0.299 nan 8.230 nan 0.000 0.433 103 A N -0.498 122.356 122.820 0.056 0.000 1.940 103 A HA -0.289 4.031 4.320 -0.001 0.000 0.219 103 A C 2.430 180.045 177.584 0.051 0.000 1.176 103 A CA 2.098 54.170 52.037 0.058 0.000 0.631 103 A CB -0.619 18.427 19.000 0.076 0.000 0.814 103 A HN 0.511 nan 8.150 nan 0.000 0.446 104 K N -0.440 119.993 120.400 0.055 0.000 2.057 104 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 104 K C 2.304 178.929 176.600 0.043 0.000 1.050 104 K CA 1.360 57.675 56.287 0.046 0.000 0.935 104 K CB -0.187 32.343 32.500 0.049 0.000 0.715 104 K HN 0.439 nan 8.250 nan 0.000 0.439 105 R N 0.970 121.501 120.500 0.051 0.000 2.081 105 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 105 R C 1.907 178.230 176.300 0.038 0.000 1.131 105 R CA 1.895 58.025 56.100 0.050 0.000 0.960 105 R CB -0.249 30.091 30.300 0.066 0.000 0.856 105 R HN 0.476 nan 8.270 nan 0.000 0.436 106 I N -3.491 117.101 120.570 0.036 0.000 3.956 106 I HA 0.402 4.572 4.170 -0.001 0.000 0.333 106 I C 0.631 176.763 176.117 0.025 0.000 1.302 106 I CA 0.337 61.654 61.300 0.028 0.000 1.122 106 I CB 0.636 38.651 38.000 0.026 0.000 1.013 106 I HN 0.234 nan 8.210 nan 0.000 0.405 107 G N 2.463 111.280 108.800 0.028 0.000 2.273 107 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.280 107 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.280 107 G C -0.449 174.466 174.900 0.025 0.000 1.047 107 G CA 0.232 45.347 45.100 0.024 0.000 0.869 107 G HN 0.343 nan 8.290 nan 0.000 0.502 108 L N 0.066 121.307 121.223 0.031 0.000 2.330 108 L HA 0.558 4.897 4.340 -0.001 0.000 0.271 108 L C 0.818 177.713 176.870 0.043 0.000 1.013 108 L CA -1.090 53.770 54.840 0.033 0.000 0.816 108 L CB 1.545 43.624 42.059 0.033 0.000 1.287 108 L HN 0.453 nan 8.230 nan 0.000 0.435 109 E N 1.853 122.079 120.200 0.042 0.000 2.392 109 E HA 0.082 4.431 4.350 -0.001 0.000 0.264 109 E C -0.892 175.757 176.600 0.081 0.000 1.024 109 E CA -0.449 55.981 56.400 0.050 0.000 0.903 109 E CB 0.508 30.231 29.700 0.038 0.000 0.963 109 E HN 0.476 nan 8.360 nan 0.000 0.432 110 E N 1.506 121.770 120.200 0.106 0.000 2.414 110 E HA 0.160 4.509 4.350 -0.001 0.000 0.263 110 E C 0.661 177.408 176.600 0.245 0.000 1.000 110 E CA 0.857 57.376 56.400 0.198 0.000 0.914 110 E CB 0.655 30.505 29.700 0.251 0.000 0.948 110 E HN 0.908 nan 8.360 nan 0.000 0.444 111 G N 2.831 111.824 108.800 0.321 0.000 2.238 111 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 111 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 111 G C 0.447 175.440 174.900 0.155 0.000 0.996 111 G CA -0.061 45.230 45.100 0.317 0.000 0.632 111 G HN 0.518 nan 8.290 nan 0.000 0.503 112 T N 5.050 119.668 114.554 0.106 0.000 2.871 112 T HA 0.424 4.773 4.350 -0.001 0.000 0.296 112 T C -1.478 173.249 174.700 0.045 0.000 0.998 112 T CA 0.462 62.600 62.100 0.063 0.000 1.162 112 T CB 1.524 70.420 68.868 0.048 0.000 0.947 112 T HN 0.406 nan 8.240 nan 0.000 0.536 113 P HA 0.340 nan 4.420 nan 0.000 0.274 113 P C -0.801 176.504 177.300 0.008 0.000 1.246 113 P CA -0.469 62.643 63.100 0.020 0.000 0.795 113 P CB 0.870 32.584 31.700 0.024 0.000 1.006 114 L N 0.756 121.979 121.223 -0.001 0.000 2.381 114 L HA 0.293 4.633 4.340 -0.001 0.000 0.268 114 L C 1.452 178.320 176.870 -0.003 0.000 0.997 114 L CA -0.673 54.164 54.840 -0.006 0.000 0.818 114 L CB 1.790 43.838 42.059 -0.018 0.000 1.310 114 L HN 0.192 nan 8.230 nan 0.000 0.416 115 E N 1.424 121.623 120.200 -0.002 0.000 2.150 115 E HA 0.059 4.409 4.350 -0.001 0.000 0.193 115 E C 0.103 176.703 176.600 -0.000 0.000 0.985 115 E CA 1.021 57.422 56.400 0.001 0.000 0.814 115 E CB 0.223 29.924 29.700 0.001 0.000 0.752 115 E HN 0.611 nan 8.360 nan 0.000 0.466 116 A N -0.379 122.437 122.820 -0.005 0.000 2.606 116 A HA 0.578 4.897 4.320 -0.001 0.000 0.293 116 A C -2.741 174.833 177.584 -0.017 0.000 1.082 116 A CA -1.530 50.504 52.037 -0.006 0.000 0.685 116 A CB 0.613 19.612 19.000 -0.003 0.000 1.284 116 A HN -0.150 nan 8.150 nan 0.000 0.408 117 P HA 0.320 nan 4.420 nan 0.000 0.266 117 P C -0.878 176.390 177.300 -0.053 0.000 1.195 117 P CA 0.091 63.168 63.100 -0.038 0.000 0.768 117 P CB 0.318 32.005 31.700 -0.023 0.000 0.838 118 L N 4.814 125.988 121.223 -0.080 0.000 2.296 118 L HA 0.441 4.781 4.340 -0.001 0.000 0.286 118 L C -1.053 175.736 176.870 -0.135 0.000 1.023 118 L CA -0.445 54.343 54.840 -0.086 0.000 0.812 118 L CB 1.567 43.583 42.059 -0.071 0.000 1.223 118 L HN 0.046 nan 8.230 nan 0.000 0.421 119 V N 4.998 124.828 119.914 -0.141 0.000 2.398 119 V HA 0.531 4.650 4.120 -0.001 0.000 0.286 119 V C -0.239 175.693 176.094 -0.270 0.000 1.026 119 V CA -0.562 61.596 62.300 -0.237 0.000 0.868 119 V CB 1.391 33.074 31.823 -0.234 0.000 0.982 119 V HN 0.822 nan 8.190 nan 0.000 0.443 120 E N 3.536 123.532 120.200 -0.339 0.000 2.288 120 E HA 0.613 4.963 4.350 -0.001 0.000 0.268 120 E C -1.701 174.622 176.600 -0.462 0.000 0.885 120 E CA -0.599 55.617 56.400 -0.308 0.000 0.767 120 E CB 2.660 32.260 29.700 -0.165 0.000 1.220 120 E HN 0.493 nan 8.360 nan 0.000 0.427 121 F N 1.570 121.377 119.950 -0.238 0.000 2.482 121 F HA 0.417 4.944 4.527 -0.000 0.000 0.331 121 F C -0.716 174.904 175.800 -0.301 0.000 1.115 121 F CA -0.555 57.356 58.000 -0.148 0.000 0.955 121 F CB 0.932 39.857 39.000 -0.126 0.000 1.136 121 F HN 0.365 nan 8.300 nan 0.000 0.452 122 Y N 1.865 122.300 120.300 0.225 0.000 2.446 122 Y HA 0.320 4.870 4.550 -0.001 0.000 0.345 122 Y C -0.631 175.421 175.900 0.254 0.000 0.984 122 Y CA -1.207 57.007 58.100 0.190 0.000 1.058 122 Y CB 1.201 39.735 38.460 0.123 0.000 1.220 122 Y HN 0.410 nan 8.280 nan 0.000 0.455 123 Y N 3.988 124.413 120.300 0.209 0.000 2.496 123 Y HA 0.103 4.653 4.550 -0.001 0.000 0.334 123 Y C 0.313 176.295 175.900 0.136 0.000 1.080 123 Y CA -1.212 56.967 58.100 0.132 0.000 1.355 123 Y CB 0.502 39.008 38.460 0.078 0.000 1.193 123 Y HN 0.531 nan 8.280 nan 0.000 0.523 124 K N 6.460 127.002 120.400 0.237 0.000 2.127 124 K HA 0.086 4.406 4.320 -0.001 0.000 0.261 124 K C -0.690 175.777 176.600 -0.221 0.000 1.129 124 K CA 0.091 56.401 56.287 0.037 0.000 0.993 124 K CB -0.448 32.105 32.500 0.088 0.000 1.410 124 K HN 0.656 nan 8.250 nan 0.000 0.380 125 N N 3.872 122.386 118.700 -0.309 0.000 2.701 125 N HA 0.034 4.773 4.740 -0.001 0.000 0.258 125 N C -0.552 174.850 175.510 -0.179 0.000 1.262 125 N CA -0.300 52.515 53.050 -0.392 0.000 0.780 125 N CB 1.150 39.115 38.487 -0.870 0.000 1.380 125 N HN 0.429 nan 8.380 nan 0.000 0.548 126 D N 0.903 121.250 120.400 -0.088 0.000 2.178 126 D HA -0.128 4.511 4.640 -0.001 0.000 0.201 126 D C 0.619 176.903 176.300 -0.026 0.000 0.980 126 D CA 1.092 55.073 54.000 -0.032 0.000 0.842 126 D CB 0.404 41.203 40.800 -0.003 0.000 0.948 126 D HN 0.532 nan 8.370 nan 0.000 0.472 127 D N -0.023 120.352 120.400 -0.041 0.000 2.263 127 D HA -0.047 4.592 4.640 -0.001 0.000 0.208 127 D C 1.760 178.049 176.300 -0.018 0.000 0.971 127 D CA 0.379 54.365 54.000 -0.023 0.000 0.867 127 D CB 0.037 40.822 40.800 -0.025 0.000 0.929 127 D HN 0.279 nan 8.370 nan 0.000 0.492 128 L N -1.218 119.984 121.223 -0.036 0.000 2.640 128 L HA 0.265 4.605 4.340 -0.001 0.000 0.230 128 L C 1.247 178.130 176.870 0.023 0.000 1.123 128 L CA 0.134 54.972 54.840 -0.004 0.000 0.900 128 L CB 0.300 42.356 42.059 -0.004 0.000 1.146 128 L HN 0.041 nan 8.230 nan 0.000 0.484 129 G N 0.320 109.130 108.800 0.016 0.000 2.147 129 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 129 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 129 G C -0.029 174.908 174.900 0.062 0.000 1.005 129 G CA 0.011 45.135 45.100 0.040 0.000 0.713 129 G HN 0.501 nan 8.290 nan 0.000 0.515 130 D N -0.729 119.702 120.400 0.051 0.000 2.803 130 D HA -0.136 4.504 4.640 -0.001 0.000 0.233 130 D C -1.344 175.098 176.300 0.237 0.000 1.182 130 D CA 1.417 55.486 54.000 0.114 0.000 0.726 130 D CB -0.886 39.956 40.800 0.071 0.000 0.987 130 D HN 0.608 nan 8.370 nan 0.000 0.412 131 P HA 0.098 nan 4.420 nan 0.000 0.272 131 P C 0.423 177.902 177.300 0.299 0.000 1.223 131 P CA -0.822 62.430 63.100 0.252 0.000 0.784 131 P CB 0.902 32.703 31.700 0.169 0.000 0.923 132 L N 3.256 124.608 121.223 0.215 0.000 2.456 132 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 132 L C -0.639 176.215 176.870 -0.026 0.000 1.189 132 L CA 0.468 55.231 54.840 -0.127 0.000 0.846 132 L CB -0.464 41.518 42.059 -0.127 0.000 1.111 132 L HN 0.233 nan 8.230 nan 0.000 0.475 133 L N 5.887 127.065 121.223 -0.075 0.000 2.365 133 L HA 0.443 4.783 4.340 -0.001 0.000 0.273 133 L C -0.413 176.447 176.870 -0.016 0.000 1.000 133 L CA -0.776 54.102 54.840 0.062 0.000 0.819 133 L CB 1.756 43.818 42.059 0.004 0.000 1.284 133 L HN 0.593 nan 8.230 nan 0.000 0.418 134 L N 1.950 123.138 121.223 -0.059 0.000 2.453 134 L HA 0.152 4.491 4.340 -0.001 0.000 0.261 134 L C 1.391 178.041 176.870 -0.367 0.000 1.179 134 L CA -0.105 54.550 54.840 -0.308 0.000 0.813 134 L CB 0.837 42.524 42.059 -0.621 0.000 1.110 134 L HN 0.698 nan 8.230 nan 0.000 0.466 135 E N 0.344 120.340 120.200 -0.339 0.000 2.160 135 E HA -0.213 4.137 4.350 -0.001 0.000 0.195 135 E C 1.103 177.207 176.600 -0.826 0.000 0.991 135 E CA 1.186 57.249 56.400 -0.561 0.000 0.810 135 E CB 0.124 29.618 29.700 -0.342 0.000 0.742 135 E HN 0.615 nan 8.360 nan 0.000 0.466 136 D N 0.040 120.159 120.400 -0.468 0.000 2.178 136 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 136 D C 1.752 177.885 176.300 -0.277 0.000 0.980 136 D CA 0.971 54.809 54.000 -0.269 0.000 0.842 136 D CB -0.145 40.564 40.800 -0.152 0.000 0.948 136 D HN 0.320 nan 8.370 nan 0.000 0.472 137 H N 0.568 119.469 119.070 -0.281 0.000 2.387 137 H HA -0.001 4.554 4.556 -0.001 0.000 0.299 137 H C 2.443 177.564 175.328 -0.346 0.000 1.090 137 H CA 0.391 56.291 56.048 -0.248 0.000 1.332 137 H CB -0.317 29.316 29.762 -0.215 0.000 1.386 137 H HN 0.250 nan 8.280 nan 0.000 0.516 138 I N 0.190 120.503 120.570 -0.429 0.000 2.208 138 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 138 I C 1.862 177.768 176.117 -0.351 0.000 1.097 138 I CA 1.189 62.183 61.300 -0.511 0.000 1.363 138 I CB -0.354 37.175 38.000 -0.786 0.000 1.051 138 I HN 0.039 nan 8.210 nan 0.000 0.413 139 F N 0.583 120.459 119.950 -0.123 0.000 2.259 139 F HA -0.057 4.469 4.527 -0.001 0.000 0.298 139 F C 2.306 178.064 175.800 -0.070 0.000 1.088 139 F CA 0.761 58.703 58.000 -0.097 0.000 1.358 139 F CB -1.041 37.904 39.000 -0.092 0.000 1.040 139 F HN -0.030 nan 8.300 nan 0.000 0.505 140 I N -0.355 120.258 120.570 0.072 0.000 2.315 140 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 140 I C 2.158 178.269 176.117 -0.010 0.000 1.117 140 I CA 1.254 62.577 61.300 0.038 0.000 1.404 140 I CB -0.450 37.571 38.000 0.036 0.000 1.071 140 I HN 0.094 nan 8.210 nan 0.000 0.419 141 L N 0.266 121.447 121.223 -0.070 0.000 2.478 141 L HA -0.035 4.304 4.340 -0.001 0.000 0.223 141 L C 0.873 177.711 176.870 -0.053 0.000 1.140 141 L CA 0.518 55.295 54.840 -0.105 0.000 0.842 141 L CB -0.168 41.738 42.059 -0.256 0.000 0.953 141 L HN 0.215 nan 8.230 nan 0.000 0.452 142 K N -0.738 119.654 120.400 -0.014 0.000 3.160 142 K HA -0.217 4.103 4.320 -0.001 0.000 0.280 142 K C 0.986 177.590 176.600 0.006 0.000 1.154 142 K CA 0.210 56.508 56.287 0.019 0.000 0.822 142 K CB -1.755 30.754 32.500 0.016 0.000 1.239 142 K HN 0.340 nan 8.250 nan 0.000 0.489 143 L N -0.651 120.553 121.223 -0.032 0.000 2.156 143 L HA -0.005 4.335 4.340 -0.001 0.000 0.208 143 L C 1.054 177.925 176.870 0.001 0.000 1.095 143 L CA 1.365 56.191 54.840 -0.024 0.000 0.770 143 L CB -0.137 41.876 42.059 -0.077 0.000 0.914 143 L HN 0.393 nan 8.230 nan 0.000 0.439 144 A N -0.985 121.842 122.820 0.011 0.000 2.612 144 A HA 0.524 4.843 4.320 -0.001 0.000 0.293 144 A C -0.287 177.369 177.584 0.119 0.000 1.075 144 A CA -0.383 51.675 52.037 0.034 0.000 0.680 144 A CB 1.128 20.121 19.000 -0.011 0.000 1.279 144 A HN 0.054 nan 8.150 nan 0.000 0.411 145 S N 0.443 116.185 115.700 0.070 0.000 2.624 145 S HA 0.371 4.841 4.470 -0.001 0.000 0.263 145 S C 0.979 175.607 174.600 0.046 0.000 1.287 145 S CA -0.134 58.081 58.200 0.026 0.000 0.990 145 S CB 0.692 63.873 63.200 -0.032 0.000 0.950 145 S HN 0.738 nan 8.310 nan 0.000 0.561 146 R N 0.692 121.062 120.500 -0.216 0.000 2.081 146 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 146 R C 2.304 178.572 176.300 -0.053 0.000 1.131 146 R CA 1.907 57.852 56.100 -0.258 0.000 0.960 146 R CB -0.382 29.607 30.300 -0.519 0.000 0.856 146 R HN 0.770 nan 8.270 nan 0.000 0.436 147 E N 0.431 120.590 120.200 -0.069 0.000 2.106 147 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 147 E C 1.853 178.443 176.600 -0.016 0.000 0.984 147 E CA 0.996 57.374 56.400 -0.037 0.000 0.806 147 E CB 0.060 29.735 29.700 -0.042 0.000 0.750 147 E HN 0.447 nan 8.360 nan 0.000 0.458 148 E N 0.399 120.593 120.200 -0.010 0.000 2.072 148 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 148 E C 2.241 178.826 176.600 -0.026 0.000 0.985 148 E CA 0.918 57.307 56.400 -0.018 0.000 0.801 148 E CB 0.083 29.777 29.700 -0.009 0.000 0.750 148 E HN 0.051 nan 8.360 nan 0.000 0.452 149 V N 1.501 121.413 119.914 -0.004 0.000 2.343 149 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 149 V C 2.345 178.463 176.094 0.041 0.000 1.051 149 V CA 1.872 64.137 62.300 -0.058 0.000 1.036 149 V CB -0.716 31.036 31.823 -0.119 0.000 0.654 149 V HN 0.316 nan 8.190 nan 0.000 0.451 150 A N -0.009 122.837 122.820 0.044 0.000 1.902 150 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 150 A C 2.419 180.018 177.584 0.026 0.000 1.181 150 A CA 2.152 54.218 52.037 0.048 0.000 0.623 150 A CB -0.782 18.233 19.000 0.025 0.000 0.818 150 A HN 0.578 nan 8.150 nan 0.000 0.443 151 A N -0.925 121.890 122.820 -0.009 0.000 1.930 151 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 151 A C 1.997 179.520 177.584 -0.102 0.000 1.175 151 A CA 1.600 53.613 52.037 -0.040 0.000 0.627 151 A CB -0.473 18.498 19.000 -0.048 0.000 0.815 151 A HN 0.389 nan 8.150 nan 0.000 0.443 152 L N 0.017 121.156 121.223 -0.139 0.000 2.093 152 L HA -0.131 4.209 4.340 -0.001 0.000 0.208 152 L C 2.360 179.165 176.870 -0.108 0.000 1.085 152 L CA 1.890 56.542 54.840 -0.312 0.000 0.755 152 L CB -0.568 41.392 42.059 -0.163 0.000 0.904 152 L HN 0.363 nan 8.230 nan 0.000 0.435 153 K N -0.986 119.457 120.400 0.070 0.000 2.026 153 K HA -0.234 4.086 4.320 -0.001 0.000 0.208 153 K C 2.052 178.672 176.600 0.033 0.000 1.048 153 K CA 1.466 57.794 56.287 0.068 0.000 0.929 153 K CB -0.241 32.335 32.500 0.127 0.000 0.713 153 K HN 0.372 nan 8.250 nan 0.000 0.439 154 Q N 0.874 120.691 119.800 0.027 0.000 2.084 154 Q HA -0.177 4.162 4.340 -0.001 0.000 0.202 154 Q C 2.089 178.122 176.000 0.056 0.000 0.978 154 Q CA 1.607 57.430 55.803 0.034 0.000 0.844 154 Q CB -0.126 28.626 28.738 0.023 0.000 0.898 154 Q HN 0.335 nan 8.270 nan 0.000 0.426 155 A N 0.798 123.641 122.820 0.039 0.000 1.877 155 A HA -0.119 4.201 4.320 -0.001 0.000 0.216 155 A C 2.303 180.037 177.584 0.250 0.000 1.186 155 A CA 1.739 53.852 52.037 0.127 0.000 0.620 155 A CB -1.038 18.005 19.000 0.071 0.000 0.822 155 A HN 0.573 nan 8.150 nan 0.000 0.443 156 A N -0.373 122.599 122.820 0.253 0.000 1.933 156 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 156 A C 2.149 179.883 177.584 0.250 0.000 1.175 156 A CA 1.497 53.727 52.037 0.323 0.000 0.628 156 A CB -0.571 18.546 19.000 0.195 0.000 0.814 156 A HN 0.476 nan 8.150 nan 0.000 0.444 157 L N -1.020 120.289 121.223 0.143 0.000 2.141 157 L HA -0.133 4.207 4.340 -0.001 0.000 0.209 157 L C 3.018 179.966 176.870 0.128 0.000 1.094 157 L CA 0.820 55.731 54.840 0.118 0.000 0.763 157 L CB -0.453 41.644 42.059 0.063 0.000 0.908 157 L HN 0.446 nan 8.230 nan 0.000 0.437 158 A N -0.384 122.509 122.820 0.123 0.000 1.930 158 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 158 A C 2.318 179.959 177.584 0.095 0.000 1.175 158 A CA 1.338 53.433 52.037 0.097 0.000 0.627 158 A CB -0.629 18.426 19.000 0.091 0.000 0.815 158 A HN 0.170 nan 8.150 nan 0.000 0.443 159 V N 0.896 120.892 119.914 0.136 0.000 2.343 159 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 159 V C 2.456 178.569 176.094 0.032 0.000 1.051 159 V CA 2.300 64.638 62.300 0.063 0.000 1.036 159 V CB -1.041 30.838 31.823 0.092 0.000 0.654 159 V HN 0.744 nan 8.190 nan 0.000 0.451 160 N N 0.503 119.345 118.700 0.236 0.000 2.084 160 N HA -0.191 4.549 4.740 -0.001 0.000 0.190 160 N C 1.516 177.103 175.510 0.128 0.000 1.030 160 N CA 1.805 55.029 53.050 0.289 0.000 0.849 160 N CB -0.279 38.439 38.487 0.385 0.000 1.012 160 N HN 0.433 nan 8.380 nan 0.000 0.423 161 D N -0.421 120.037 120.400 0.096 0.000 2.106 161 D HA -0.133 4.506 4.640 -0.001 0.000 0.191 161 D C 2.032 178.352 176.300 0.032 0.000 0.997 161 D CA 1.144 55.180 54.000 0.059 0.000 0.834 161 D CB -0.482 40.347 40.800 0.048 0.000 0.956 161 D HN 0.137 nan 8.370 nan 0.000 0.448 162 V N 1.025 120.941 119.914 0.004 0.000 2.270 162 V HA -0.185 3.934 4.120 -0.001 0.000 0.245 162 V C 2.667 178.728 176.094 -0.055 0.000 1.043 162 V CA 1.128 63.406 62.300 -0.037 0.000 1.014 162 V CB -0.478 31.298 31.823 -0.078 0.000 0.645 162 V HN 0.180 nan 8.190 nan 0.000 0.447 163 L N -0.491 120.678 121.223 -0.091 0.000 2.109 163 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 163 L C 2.724 179.654 176.870 0.100 0.000 1.086 163 L CA 1.521 56.307 54.840 -0.091 0.000 0.760 163 L CB -0.638 41.298 42.059 -0.205 0.000 0.910 163 L HN 0.251 nan 8.230 nan 0.000 0.437 164 R N 0.433 120.997 120.500 0.107 0.000 2.091 164 R HA -0.222 4.118 4.340 -0.001 0.000 0.238 164 R C 2.333 178.707 176.300 0.124 0.000 1.136 164 R CA 1.633 57.820 56.100 0.145 0.000 0.959 164 R CB -0.227 30.140 30.300 0.111 0.000 0.856 164 R HN 0.190 nan 8.270 nan 0.000 0.437 165 L N 0.177 121.448 121.223 0.080 0.000 2.027 165 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 165 L C 2.284 179.186 176.870 0.053 0.000 1.074 165 L CA 1.956 56.831 54.840 0.058 0.000 0.745 165 L CB -0.888 41.196 42.059 0.041 0.000 0.898 165 L HN 0.281 nan 8.230 nan 0.000 0.433 166 H N -1.408 117.609 119.070 -0.088 0.000 2.319 166 H HA -0.226 4.331 4.556 0.000 0.000 0.299 166 H C 2.094 177.317 175.328 -0.176 0.000 1.092 166 H CA 2.447 58.384 56.048 -0.186 0.000 1.302 166 H CB -0.018 29.543 29.762 -0.336 0.000 1.373 166 H HN 0.389 nan 8.280 nan 0.000 0.497 167 F N 0.544 120.467 119.950 -0.046 0.000 2.146 167 F HA -0.063 4.463 4.527 -0.002 0.000 0.298 167 F C 2.901 178.651 175.800 -0.084 0.000 1.096 167 F CA 0.991 58.935 58.000 -0.093 0.000 1.275 167 F CB -0.786 38.178 39.000 -0.061 0.000 1.008 167 F HN 0.204 nan 8.300 nan 0.000 0.480 168 A N 0.039 122.941 122.820 0.137 0.000 1.908 168 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 168 A C 2.053 179.649 177.584 0.020 0.000 1.181 168 A CA 1.840 53.919 52.037 0.069 0.000 0.627 168 A CB -0.823 18.210 19.000 0.056 0.000 0.818 168 A HN 0.468 nan 8.150 nan 0.000 0.445 169 E N -0.687 119.500 120.200 -0.023 0.000 2.333 169 E HA -0.133 4.217 4.350 -0.001 0.000 0.198 169 E C 1.233 177.791 176.600 -0.070 0.000 1.007 169 E CA 0.767 57.134 56.400 -0.055 0.000 0.845 169 E CB -0.088 29.557 29.700 -0.093 0.000 0.766 169 E HN 0.538 nan 8.360 nan 0.000 0.507 170 R N 0.265 120.723 120.500 -0.070 0.000 2.586 170 R HA 0.184 4.523 4.340 -0.001 0.000 0.336 170 R C -0.412 175.895 176.300 0.013 0.000 1.060 170 R CA -0.081 55.988 56.100 -0.053 0.000 1.079 170 R CB -0.012 30.224 30.300 -0.108 0.000 1.317 170 R HN 0.140 nan 8.270 nan 0.000 0.568 171 N N -0.302 118.412 118.700 0.024 0.000 2.754 171 N HA -0.156 4.584 4.740 -0.001 0.000 0.248 171 N C -1.331 174.212 175.510 0.056 0.000 1.093 171 N CA 0.254 53.327 53.050 0.037 0.000 0.699 171 N CB -0.600 37.902 38.487 0.025 0.000 1.016 171 N HN -0.049 nan 8.380 nan 0.000 0.552 172 V N 0.757 120.719 119.914 0.080 0.000 2.531 172 V HA 0.360 4.479 4.120 -0.001 0.000 0.301 172 V C 0.240 176.346 176.094 0.019 0.000 1.034 172 V CA -0.662 61.668 62.300 0.050 0.000 0.865 172 V CB 1.949 33.810 31.823 0.064 0.000 0.995 172 V HN 0.124 nan 8.190 nan 0.000 0.424 173 R N 3.584 124.074 120.500 -0.017 0.000 2.202 173 R HA 0.449 4.789 4.340 -0.001 0.000 0.334 173 R C -0.684 175.496 176.300 -0.200 0.000 1.036 173 R CA -0.727 55.343 56.100 -0.050 0.000 0.878 173 R CB 1.161 31.464 30.300 0.005 0.000 1.067 173 R HN 0.516 nan 8.270 nan 0.000 0.457 174 L N 5.685 126.807 121.223 -0.169 0.000 2.363 174 L HA 0.096 4.436 4.340 -0.001 0.000 0.286 174 L C 0.743 177.494 176.870 -0.199 0.000 1.106 174 L CA 0.266 54.973 54.840 -0.221 0.000 0.859 174 L CB 0.295 42.338 42.059 -0.026 0.000 1.223 174 L HN 0.687 nan 8.230 nan 0.000 0.446 175 I N 2.725 123.075 120.570 -0.368 0.000 2.333 175 I HA 0.030 4.200 4.170 -0.001 0.000 0.246 175 I C 0.426 176.378 176.117 -0.274 0.000 1.106 175 I CA 0.859 61.880 61.300 -0.467 0.000 1.411 175 I CB -1.164 36.286 38.000 -0.917 0.000 1.082 175 I HN 0.797 nan 8.210 nan 0.000 0.420 176 D N -0.629 119.662 120.400 -0.182 0.000 2.755 176 D HA 0.460 5.099 4.640 -0.001 0.000 0.277 176 D C -0.728 175.581 176.300 0.014 0.000 1.261 176 D CA -0.700 53.212 54.000 -0.146 0.000 0.759 176 D CB 1.082 41.767 40.800 -0.191 0.000 1.279 176 D HN -0.022 nan 8.370 nan 0.000 0.420 177 F N -2.840 117.050 119.950 -0.100 0.000 2.741 177 F HA 0.673 5.200 4.527 -0.000 0.000 0.311 177 F C -1.821 173.948 175.800 -0.053 0.000 1.149 177 F CA -1.252 56.697 58.000 -0.085 0.000 0.930 177 F CB 1.469 40.421 39.000 -0.080 0.000 1.312 177 F HN 0.513 nan 8.300 nan 0.000 0.450 178 K N 2.536 123.035 120.400 0.166 0.000 2.345 178 K HA 0.841 5.161 4.320 -0.001 0.000 0.255 178 K C -1.897 174.801 176.600 0.163 0.000 0.934 178 K CA -0.737 55.603 56.287 0.088 0.000 0.801 178 K CB 2.616 35.130 32.500 0.024 0.000 1.137 178 K HN 0.830 nan 8.250 nan 0.000 0.424 179 L N 1.482 122.795 121.223 0.150 0.000 2.319 179 L HA 0.532 4.872 4.340 -0.001 0.000 0.267 179 L C -0.417 176.477 176.870 0.040 0.000 1.011 179 L CA -1.045 53.834 54.840 0.066 0.000 0.818 179 L CB 2.133 44.215 42.059 0.039 0.000 1.316 179 L HN 0.718 nan 8.230 nan 0.000 0.432 180 E N 0.713 120.845 120.200 -0.112 0.000 2.272 180 E HA 0.577 4.927 4.350 -0.001 0.000 0.269 180 E C -1.725 174.743 176.600 -0.220 0.000 0.877 180 E CA -0.504 55.886 56.400 -0.017 0.000 0.755 180 E CB 2.711 32.418 29.700 0.012 0.000 1.192 180 E HN 0.226 nan 8.360 nan 0.000 0.422 181 F N 0.232 120.220 119.950 0.064 0.000 2.579 181 F HA 0.731 5.258 4.527 -0.000 0.000 0.324 181 F C 0.737 176.553 175.800 0.027 0.000 1.058 181 F CA -0.571 57.454 58.000 0.043 0.000 0.944 181 F CB 2.318 41.364 39.000 0.077 0.000 1.245 181 F HN 0.477 nan 8.300 nan 0.000 0.477 182 G N 0.716 109.636 108.800 0.201 0.000 2.642 182 G HA2 0.693 4.653 3.960 -0.001 0.000 0.293 182 G HA3 0.693 4.653 3.960 -0.001 0.000 0.293 182 G C -1.695 173.273 174.900 0.112 0.000 1.341 182 G CA -1.063 44.108 45.100 0.119 0.000 0.916 182 G HN 0.509 nan 8.290 nan 0.000 0.474 183 R N -0.130 120.418 120.500 0.079 0.000 2.540 183 R HA 0.597 4.936 4.340 -0.001 0.000 0.287 183 R C 0.439 176.770 176.300 0.051 0.000 0.980 183 R CA -0.585 55.554 56.100 0.065 0.000 0.966 183 R CB 1.676 32.006 30.300 0.051 0.000 1.106 183 R HN 0.702 nan 8.270 nan 0.000 0.480 184 T N -1.635 112.947 114.554 0.047 0.000 2.862 184 T HA 0.321 4.671 4.350 -0.001 0.000 0.276 184 T C 1.397 176.115 174.700 0.030 0.000 0.974 184 T CA -0.322 61.801 62.100 0.039 0.000 0.966 184 T CB 1.418 70.309 68.868 0.038 0.000 1.072 184 T HN 0.574 nan 8.240 nan 0.000 0.538 185 A N 0.290 123.125 122.820 0.025 0.000 1.978 185 A HA -0.052 4.267 4.320 -0.001 0.000 0.220 185 A C 1.753 179.348 177.584 0.019 0.000 1.170 185 A CA 1.517 53.566 52.037 0.021 0.000 0.636 185 A CB -0.894 18.117 19.000 0.018 0.000 0.810 185 A HN 0.857 nan 8.150 nan 0.000 0.448 186 D N -1.409 119.003 120.400 0.020 0.000 2.328 186 D HA 0.281 4.920 4.640 -0.001 0.000 0.226 186 D C 1.337 177.648 176.300 0.018 0.000 1.066 186 D CA 1.018 55.028 54.000 0.017 0.000 0.861 186 D CB 0.083 40.893 40.800 0.017 0.000 0.912 186 D HN 0.602 nan 8.370 nan 0.000 0.521 187 G N 0.444 109.257 108.800 0.022 0.000 2.176 187 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.253 187 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.253 187 G C 0.628 175.545 174.900 0.028 0.000 0.979 187 G CA 0.156 45.269 45.100 0.023 0.000 0.641 187 G HN 0.611 nan 8.290 nan 0.000 0.530 188 A N -0.340 122.499 122.820 0.033 0.000 2.366 188 A HA 0.739 5.059 4.320 -0.001 0.000 0.249 188 A C 0.360 177.978 177.584 0.056 0.000 1.084 188 A CA 0.274 52.335 52.037 0.040 0.000 0.794 188 A CB 0.414 19.438 19.000 0.041 0.000 1.034 188 A HN 0.839 nan 8.150 nan 0.000 0.491 189 I N 0.708 121.320 120.570 0.071 0.000 2.509 189 I HA 0.413 4.582 4.170 -0.001 0.000 0.293 189 I C -0.809 175.404 176.117 0.160 0.000 1.020 189 I CA -0.212 61.154 61.300 0.110 0.000 1.088 189 I CB 1.662 39.712 38.000 0.085 0.000 1.267 189 I HN 0.448 nan 8.210 nan 0.000 0.430 190 L N 5.801 127.140 121.223 0.194 0.000 2.401 190 L HA 0.457 4.796 4.340 -0.001 0.000 0.266 190 L C -0.655 176.325 176.870 0.185 0.000 0.991 190 L CA -1.001 53.949 54.840 0.182 0.000 0.818 190 L CB 2.323 44.442 42.059 0.100 0.000 1.321 190 L HN 0.391 nan 8.230 nan 0.000 0.413 191 L N 2.826 124.119 121.223 0.117 0.000 2.455 191 L HA 0.564 4.903 4.340 -0.001 0.000 0.272 191 L C 0.103 176.765 176.870 -0.347 0.000 1.174 191 L CA 0.786 55.453 54.840 -0.287 0.000 0.869 191 L CB 0.696 42.661 42.059 -0.158 0.000 1.130 191 L HN 0.792 nan 8.230 nan 0.000 0.474 192 A N 3.156 125.658 122.820 -0.530 0.000 3.423 192 A HA 0.722 5.042 4.320 -0.001 0.000 0.226 192 A C 0.190 177.417 177.584 -0.594 0.000 1.055 192 A CA 0.315 51.724 52.037 -1.047 0.000 0.786 192 A CB -0.318 18.308 19.000 -0.624 0.000 1.400 192 A HN 0.846 nan 8.150 nan 0.000 0.673 193 D N -1.254 118.922 120.400 -0.374 0.000 3.685 193 D HA -0.200 4.440 4.640 -0.001 0.000 0.152 193 D C 0.166 176.721 176.300 0.424 0.000 0.966 193 D CA 2.138 56.198 54.000 0.101 0.000 1.085 193 D CB -0.614 40.220 40.800 0.056 0.000 0.521 193 D HN 0.833 nan 8.370 nan 0.000 0.543 194 E N -0.014 120.395 120.200 0.349 0.000 2.343 194 E HA 0.636 4.986 4.350 -0.001 0.000 0.270 194 E C -0.991 175.678 176.600 0.114 0.000 0.895 194 E CA -0.684 55.949 56.400 0.390 0.000 0.767 194 E CB 1.155 31.067 29.700 0.353 0.000 1.248 194 E HN 0.415 nan 8.360 nan 0.000 0.440 195 I N 3.391 123.911 120.570 -0.082 0.000 2.540 195 I HA 0.273 4.443 4.170 -0.001 0.000 0.280 195 I C -0.696 175.316 176.117 -0.175 0.000 1.083 195 I CA -0.341 60.809 61.300 -0.249 0.000 1.080 195 I CB 1.406 39.051 38.000 -0.591 0.000 1.205 195 I HN 0.597 nan 8.210 nan 0.000 0.459 196 S N 4.573 120.218 115.700 -0.092 0.000 2.727 196 S HA 0.570 5.040 4.470 -0.001 0.000 0.278 196 S C -2.694 171.799 174.600 -0.178 0.000 1.186 196 S CA -1.137 56.995 58.200 -0.114 0.000 0.836 196 S CB 1.993 65.163 63.200 -0.048 0.000 1.186 196 S HN 0.156 nan 8.310 nan 0.000 0.499 197 P HA 0.114 nan 4.420 nan 0.000 0.231 197 P C 0.106 177.231 177.300 -0.293 0.000 1.158 197 P CA 0.939 63.703 63.100 -0.559 0.000 0.763 197 P CB -0.099 30.759 31.700 -1.405 0.000 0.805 198 D N -1.783 118.560 120.400 -0.094 0.000 2.213 198 D HA -0.058 4.582 4.640 -0.001 0.000 0.205 198 D C 1.680 178.002 176.300 0.036 0.000 0.961 198 D CA 1.403 55.450 54.000 0.078 0.000 0.853 198 D CB -0.382 40.505 40.800 0.145 0.000 0.967 198 D HN 0.208 nan 8.370 nan 0.000 0.496 199 T N -3.215 111.343 114.554 0.008 0.000 3.044 199 T HA 0.274 4.623 4.350 -0.001 0.000 0.260 199 T C 0.467 175.181 174.700 0.024 0.000 1.019 199 T CA -0.439 61.675 62.100 0.023 0.000 0.921 199 T CB -0.374 68.522 68.868 0.046 0.000 1.053 199 T HN -0.057 nan 8.240 nan 0.000 0.533 200 C N 1.615 120.895 119.300 -0.032 0.000 2.547 200 C HA 0.716 5.176 4.460 -0.001 0.000 0.313 200 C C -0.008 174.914 174.990 -0.114 0.000 1.191 200 C CA -1.390 57.599 59.018 -0.048 0.000 1.474 200 C CB 1.406 29.070 27.740 -0.127 0.000 2.081 200 C HN 0.600 nan 8.230 nan 0.000 0.476 201 R N 2.390 122.812 120.500 -0.130 0.000 2.221 201 R HA 0.743 5.082 4.340 -0.001 0.000 0.327 201 R C -1.561 174.554 176.300 -0.308 0.000 1.033 201 R CA -0.188 55.808 56.100 -0.173 0.000 0.887 201 R CB 0.326 30.503 30.300 -0.206 0.000 1.057 201 R HN 0.773 nan 8.270 nan 0.000 0.455 202 L N 5.052 126.142 121.223 -0.222 0.000 2.406 202 L HA 0.530 4.869 4.340 -0.001 0.000 0.272 202 L C -1.168 175.758 176.870 0.092 0.000 0.980 202 L CA -0.840 53.849 54.840 -0.252 0.000 0.831 202 L CB 1.524 43.366 42.059 -0.362 0.000 1.253 202 L HN 0.517 nan 8.230 nan 0.000 0.406 203 W N 1.184 122.410 121.300 -0.125 0.000 2.632 203 W HA 0.312 4.971 4.660 -0.002 0.000 0.328 203 W C 0.018 176.499 176.519 -0.062 0.000 1.044 203 W CA -1.495 55.807 57.345 -0.071 0.000 1.225 203 W CB 1.384 30.816 29.460 -0.046 0.000 1.396 203 W HN 0.441 nan 8.180 nan 0.000 0.499 204 D N 1.253 121.756 120.400 0.171 0.000 2.458 204 D HA 0.281 4.920 4.640 -0.001 0.000 0.243 204 D C 1.263 177.623 176.300 0.101 0.000 1.146 204 D CA 0.487 54.542 54.000 0.093 0.000 0.877 204 D CB 1.395 42.227 40.800 0.053 0.000 1.176 204 D HN 0.393 nan 8.370 nan 0.000 0.461 205 A N 4.621 127.488 122.820 0.079 0.000 1.972 205 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 205 A C 1.967 179.584 177.584 0.056 0.000 1.169 205 A CA 1.526 53.608 52.037 0.074 0.000 0.635 205 A CB -0.428 18.605 19.000 0.055 0.000 0.810 205 A HN 0.695 nan 8.150 nan 0.000 0.446 206 K N -0.768 119.656 120.400 0.039 0.000 2.029 206 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 206 K C 2.011 178.619 176.600 0.013 0.000 1.042 206 K CA 1.761 58.062 56.287 0.024 0.000 0.949 206 K CB -0.241 32.269 32.500 0.016 0.000 0.740 206 K HN 0.527 nan 8.250 nan 0.000 0.442 207 T N -2.357 112.201 114.554 0.006 0.000 3.065 207 T HA 0.107 4.456 4.350 -0.001 0.000 0.252 207 T C 0.601 175.273 174.700 -0.047 0.000 1.099 207 T CA 0.495 62.585 62.100 -0.017 0.000 1.063 207 T CB -0.289 68.568 68.868 -0.018 0.000 0.948 207 T HN 0.498 nan 8.240 nan 0.000 0.506 208 N N 1.055 119.739 118.700 -0.026 0.000 2.800 208 N HA -0.180 4.560 4.740 -0.001 0.000 0.250 208 N C -0.217 175.169 175.510 -0.207 0.000 1.078 208 N CA 0.610 53.604 53.050 -0.094 0.000 0.804 208 N CB -0.837 37.538 38.487 -0.187 0.000 1.135 208 N HN 0.834 nan 8.380 nan 0.000 0.565 209 E N 1.664 121.808 120.200 -0.093 0.000 2.413 209 E HA 0.007 4.357 4.350 -0.001 0.000 0.263 209 E C -0.515 176.053 176.600 -0.053 0.000 1.015 209 E CA 0.162 56.510 56.400 -0.087 0.000 0.916 209 E CB 0.585 30.270 29.700 -0.024 0.000 0.947 209 E HN 0.093 nan 8.360 nan 0.000 0.440 210 K N 4.688 125.049 120.400 -0.065 0.000 2.312 210 K HA 0.206 4.526 4.320 -0.001 0.000 0.287 210 K C -0.214 176.458 176.600 0.120 0.000 1.062 210 K CA -0.104 56.224 56.287 0.069 0.000 0.934 210 K CB 0.648 33.172 32.500 0.040 0.000 1.027 210 K HN 0.513 nan 8.250 nan 0.000 0.478 211 L N 3.720 125.033 121.223 0.151 0.000 2.999 211 L HA 0.211 4.550 4.340 -0.001 0.000 0.263 211 L C -0.691 176.218 176.870 0.066 0.000 1.320 211 L CA -0.384 54.523 54.840 0.111 0.000 0.913 211 L CB -0.424 41.669 42.059 0.057 0.000 1.296 211 L HN 0.771 nan 8.230 nan 0.000 0.546 212 D N -3.145 117.343 120.400 0.147 0.000 2.921 212 D HA 0.141 4.780 4.640 -0.001 0.000 0.329 212 D C 0.529 177.019 176.300 0.317 0.000 1.293 212 D CA -0.901 53.157 54.000 0.096 0.000 0.964 212 D CB 0.925 41.728 40.800 0.005 0.000 1.435 212 D HN -0.210 nan 8.370 nan 0.000 0.548 213 K N -0.871 119.692 120.400 0.272 0.000 2.442 213 K HA -0.145 4.175 4.320 -0.001 0.000 0.199 213 K C 0.446 177.168 176.600 0.204 0.000 1.044 213 K CA 1.099 57.560 56.287 0.290 0.000 0.941 213 K CB -0.186 32.439 32.500 0.208 0.000 0.759 213 K HN 0.298 nan 8.250 nan 0.000 0.472 214 D N -0.023 120.475 120.400 0.163 0.000 2.263 214 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 214 D C 1.612 177.980 176.300 0.113 0.000 0.971 214 D CA 0.626 54.700 54.000 0.123 0.000 0.867 214 D CB 0.115 41.004 40.800 0.150 0.000 0.929 214 D HN 0.004 nan 8.370 nan 0.000 0.492 215 V N 0.535 120.541 119.914 0.154 0.000 2.407 215 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 215 V C 2.035 178.208 176.094 0.133 0.000 1.055 215 V CA 1.211 63.587 62.300 0.128 0.000 1.049 215 V CB -0.429 31.481 31.823 0.146 0.000 0.662 215 V HN 0.142 nan 8.190 nan 0.000 0.455 216 F N 0.952 120.902 119.950 -0.001 0.000 2.219 216 F HA 0.026 4.552 4.527 -0.001 0.000 0.294 216 F C 2.505 178.277 175.800 -0.047 0.000 1.086 216 F CA 1.220 59.198 58.000 -0.038 0.000 1.330 216 F CB -0.333 38.627 39.000 -0.066 0.000 1.047 216 F HN -0.079 nan 8.300 nan 0.000 0.495 217 R N 0.249 120.638 120.500 -0.185 0.000 2.091 217 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 217 R C 1.679 177.923 176.300 -0.093 0.000 1.136 217 R CA 1.821 57.717 56.100 -0.339 0.000 0.959 217 R CB -0.339 29.823 30.300 -0.229 0.000 0.856 217 R HN 0.296 nan 8.270 nan 0.000 0.437 218 R N 0.521 121.010 120.500 -0.019 0.000 2.468 218 R HA 0.074 4.413 4.340 -0.001 0.000 0.280 218 R C -0.635 175.656 176.300 -0.014 0.000 0.963 218 R CA -0.136 55.977 56.100 0.022 0.000 1.083 218 R CB 0.416 30.744 30.300 0.046 0.000 1.200 218 R HN 0.099 nan 8.270 nan 0.000 0.541 219 D N 1.310 121.679 120.400 -0.052 0.000 2.735 219 D HA -0.184 4.456 4.640 -0.001 0.000 0.235 219 D C 0.359 176.659 176.300 0.001 0.000 1.175 219 D CA 0.743 54.725 54.000 -0.029 0.000 0.683 219 D CB -0.987 39.790 40.800 -0.038 0.000 1.008 219 D HN 0.363 nan 8.370 nan 0.000 0.416 220 L N -0.960 120.273 121.223 0.016 0.000 2.592 220 L HA 0.316 4.655 4.340 -0.001 0.000 0.227 220 L C 1.670 178.551 176.870 0.019 0.000 1.127 220 L CA 0.683 55.532 54.840 0.014 0.000 0.884 220 L CB 0.102 42.172 42.059 0.017 0.000 1.065 220 L HN 0.472 nan 8.230 nan 0.000 0.457 221 G N -0.736 108.081 108.800 0.029 0.000 2.332 221 G HA2 -0.101 3.859 3.960 -0.001 0.000 0.265 221 G HA3 -0.101 3.859 3.960 -0.001 0.000 0.265 221 G C -1.128 173.792 174.900 0.032 0.000 1.329 221 G CA -0.228 44.888 45.100 0.026 0.000 0.949 221 G HN -0.142 nan 8.290 nan 0.000 0.476 222 S N -0.145 115.567 115.700 0.020 0.000 2.488 222 S HA 0.310 4.779 4.470 -0.001 0.000 0.278 222 S C 1.521 176.112 174.600 -0.016 0.000 1.259 222 S CA 0.172 58.374 58.200 0.003 0.000 1.061 222 S CB 0.784 63.983 63.200 -0.003 0.000 0.910 222 S HN 1.267 nan 8.310 nan 0.000 0.491 223 L N 6.152 127.335 121.223 -0.066 0.000 2.027 223 L HA -0.014 4.326 4.340 -0.001 0.000 0.206 223 L C 2.761 179.442 176.870 -0.315 0.000 1.074 223 L CA 2.707 57.424 54.840 -0.204 0.000 0.745 223 L CB -1.221 40.645 42.059 -0.322 0.000 0.898 223 L HN 0.956 nan 8.230 nan 0.000 0.433 224 T N -4.463 109.952 114.554 -0.230 0.000 2.867 224 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 224 T C 1.660 176.350 174.700 -0.017 0.000 1.057 224 T CA 1.169 63.181 62.100 -0.147 0.000 1.136 224 T CB -0.579 68.230 68.868 -0.097 0.000 0.874 224 T HN 0.248 nan 8.240 nan 0.000 0.466 225 D N 1.964 122.361 120.400 -0.006 0.000 2.144 225 D HA 0.063 4.703 4.640 -0.001 0.000 0.199 225 D C 2.437 178.780 176.300 0.072 0.000 0.984 225 D CA 1.419 55.437 54.000 0.029 0.000 0.834 225 D CB -0.606 40.206 40.800 0.021 0.000 0.955 225 D HN 0.568 nan 8.370 nan 0.000 0.465 226 A N 0.007 122.888 122.820 0.102 0.000 1.873 226 A HA -0.182 4.138 4.320 -0.001 0.000 0.215 226 A C 1.958 179.705 177.584 0.272 0.000 1.186 226 A CA 0.969 53.111 52.037 0.176 0.000 0.616 226 A CB -0.933 18.197 19.000 0.216 0.000 0.823 226 A HN 0.186 nan 8.150 nan 0.000 0.442 227 Y N 0.045 120.354 120.300 0.015 0.000 2.293 227 Y HA -0.112 4.437 4.550 -0.002 0.000 0.291 227 Y C 2.379 178.285 175.900 0.009 0.000 1.137 227 Y CA 1.262 59.368 58.100 0.011 0.000 1.202 227 Y CB -0.735 37.726 38.460 0.002 0.000 0.990 227 Y HN 0.553 nan 8.280 nan 0.000 0.537 228 E N 0.240 120.542 120.200 0.171 0.000 2.110 228 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 228 E C 2.093 178.735 176.600 0.070 0.000 0.988 228 E CA 1.357 57.812 56.400 0.092 0.000 0.804 228 E CB -0.462 29.274 29.700 0.061 0.000 0.745 228 E HN 0.181 nan 8.360 nan 0.000 0.458 229 V N 0.991 120.950 119.914 0.076 0.000 2.287 229 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 229 V C 2.345 178.471 176.094 0.053 0.000 1.053 229 V CA 1.642 63.976 62.300 0.056 0.000 1.027 229 V CB -0.501 31.356 31.823 0.057 0.000 0.646 229 V HN 0.359 nan 8.190 nan 0.000 0.447 230 I N -0.433 120.172 120.570 0.057 0.000 2.179 230 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 230 I C 2.435 178.584 176.117 0.054 0.000 1.088 230 I CA 1.586 62.923 61.300 0.061 0.000 1.357 230 I CB -1.202 36.807 38.000 0.015 0.000 1.051 230 I HN 0.341 nan 8.210 nan 0.000 0.409 231 L N 1.065 122.309 121.223 0.036 0.000 2.012 231 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 231 L C 2.523 179.398 176.870 0.008 0.000 1.073 231 L CA 1.943 56.792 54.840 0.015 0.000 0.748 231 L CB -0.777 41.293 42.059 0.018 0.000 0.891 231 L HN 0.227 nan 8.230 nan 0.000 0.431 232 Q N -0.475 119.334 119.800 0.015 0.000 2.123 232 Q HA -0.099 4.241 4.340 -0.001 0.000 0.199 232 Q C 2.324 178.323 176.000 -0.002 0.000 0.966 232 Q CA 0.958 56.764 55.803 0.006 0.000 0.845 232 Q CB -0.429 28.316 28.738 0.011 0.000 0.907 232 Q HN 0.500 nan 8.270 nan 0.000 0.439 233 R N 0.543 121.049 120.500 0.009 0.000 2.120 233 R HA -0.020 4.320 4.340 -0.001 0.000 0.234 233 R C 2.109 178.383 176.300 -0.044 0.000 1.123 233 R CA 0.715 56.814 56.100 -0.002 0.000 0.975 233 R CB -0.452 29.872 30.300 0.039 0.000 0.866 233 R HN 0.301 nan 8.270 nan 0.000 0.446 234 L N -0.500 120.701 121.223 -0.036 0.000 2.599 234 L HA 0.119 4.459 4.340 -0.001 0.000 0.230 234 L C 1.101 177.942 176.870 -0.048 0.000 1.141 234 L CA 0.607 55.405 54.840 -0.070 0.000 0.877 234 L CB 0.047 42.072 42.059 -0.056 0.000 1.009 234 L HN 0.403 nan 8.230 nan 0.000 0.447 235 G N -0.808 107.969 108.800 -0.037 0.000 2.184 235 G HA2 -0.048 3.912 3.960 -0.001 0.000 0.206 235 G HA3 -0.048 3.912 3.960 -0.001 0.000 0.206 235 G C 0.592 175.480 174.900 -0.021 0.000 0.995 235 G CA -0.231 44.852 45.100 -0.028 0.000 0.651 235 G HN 0.771 nan 8.290 nan 0.000 0.511 236 G N -0.303 108.485 108.800 -0.019 0.000 2.814 236 G HA2 0.275 4.234 3.960 -0.001 0.000 0.677 236 G HA3 0.275 4.234 3.960 -0.001 0.000 0.677 236 G C 0.154 175.042 174.900 -0.020 0.000 1.429 236 G CA 0.579 45.670 45.100 -0.014 0.000 0.868 236 G HN 1.634 nan 8.290 nan 0.000 0.553 237 E N 0.000 120.190 120.200 -0.017 0.000 2.725 237 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 237 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 237 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 237 E HN 0.000 nan 8.360 nan 0.000 0.440