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 4ccp_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPLVHVASVE KGRSYEDFQK VYNAIALKLR EDDEYDNYIG YGPVLVRLAF DATA SEQUENCE HISGTWDKHD NTGGSYGGTY RFKKEFNDPS NAGLQNGFKF LEPIHKEFPW DATA SEQUENCE ISSGDLFSLG GVTAVQEMQG PKIPWRCGRV DTPEDTTPDN GRLPDADKDA DATA SEQUENCE GYVRTFFQRL NMNDREVVAL MGAHALGKTH LKNSGYEGPW GAANNVFTNE DATA SEQUENCE FYLNLLNEDW KLEKNDANNE QWDSKSGYMM LPTDYSLIQD PKYLSIVKEY DATA SEQUENCE ANDQDKFFKD FSKAFEKLLE NGITFPKDAP SPFIFKTLEE QGL 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 0.000 174.673 174.700 -0.044 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 nan 68.868 nan 0.000 0.612 3 P HA 0.575 nan 4.420 nan 0.000 0.275 3 P C -0.034 177.201 177.300 -0.108 0.000 1.227 3 P CA -0.549 62.511 63.100 -0.065 0.000 0.781 3 P CB 0.333 32.000 31.700 -0.055 0.000 0.906 4 L N 1.423 122.562 121.223 -0.140 0.000 2.489 4 L HA 0.129 4.470 4.340 0.002 0.000 0.285 4 L C 0.356 176.996 176.870 -0.384 0.000 1.259 4 L CA -0.057 54.627 54.840 -0.259 0.000 0.828 4 L CB -0.489 41.355 42.059 -0.357 0.000 1.094 4 L HN 0.148 nan 8.230 nan 0.000 0.524 5 V N 0.598 120.252 119.914 -0.433 0.000 2.487 5 V HA 0.341 4.462 4.120 0.002 0.000 0.298 5 V C -0.325 175.418 176.094 -0.586 0.000 1.028 5 V CA -0.629 61.431 62.300 -0.401 0.000 0.860 5 V CB 1.639 33.335 31.823 -0.211 0.000 0.991 5 V HN 0.605 nan 8.190 nan 0.000 0.427 6 H N 3.496 122.332 119.070 -0.389 0.000 2.718 6 H HA 0.457 5.014 4.556 0.002 0.000 0.295 6 H C -0.648 174.265 175.328 -0.692 0.000 1.051 6 H CA -0.384 55.156 56.048 -0.846 0.000 1.260 6 H CB 1.790 30.683 29.762 -1.447 0.000 1.403 6 H HN 0.383 nan 8.280 nan 0.000 0.488 7 V N 2.399 122.148 119.914 -0.275 0.000 2.465 7 V HA 0.366 4.487 4.120 0.002 0.000 0.279 7 V C 0.854 176.978 176.094 0.049 0.000 1.045 7 V CA -0.880 61.341 62.300 -0.132 0.000 0.938 7 V CB 1.247 33.034 31.823 -0.059 0.000 0.986 7 V HN 0.842 nan 8.190 nan 0.000 0.467 8 A N 3.867 126.652 122.820 -0.058 0.000 2.440 8 A HA 0.559 4.880 4.320 0.002 0.000 0.251 8 A C 0.384 178.045 177.584 0.128 0.000 1.089 8 A CA 0.037 52.126 52.037 0.086 0.000 0.779 8 A CB 0.534 19.519 19.000 -0.024 0.000 1.022 8 A HN 0.853 nan 8.150 nan 0.000 0.492 9 S N 2.453 118.240 115.700 0.146 0.000 2.756 9 S HA 0.441 4.912 4.470 0.002 0.000 0.303 9 S C -0.450 174.234 174.600 0.139 0.000 1.135 9 S CA -0.600 57.675 58.200 0.126 0.000 1.066 9 S CB 0.417 63.689 63.200 0.121 0.000 1.008 9 S HN 0.770 nan 8.310 nan 0.000 0.482 10 V N 4.756 124.759 119.914 0.149 0.000 2.720 10 V HA 0.017 4.138 4.120 0.002 0.000 0.307 10 V C 0.599 176.826 176.094 0.221 0.000 1.071 10 V CA 0.166 62.591 62.300 0.210 0.000 1.199 10 V CB -0.156 31.790 31.823 0.205 0.000 0.900 10 V HN 0.835 nan 8.190 nan 0.000 0.494 11 E N 3.507 123.899 120.200 0.320 0.000 2.585 11 E HA 0.004 4.355 4.350 0.002 0.000 0.252 11 E C 0.320 177.009 176.600 0.149 0.000 0.981 11 E CA 0.251 56.818 56.400 0.279 0.000 0.943 11 E CB 0.131 30.104 29.700 0.454 0.000 0.923 11 E HN 0.469 nan 8.360 nan 0.000 0.486 12 K N 2.201 122.660 120.400 0.099 0.000 2.466 12 K HA -0.007 4.314 4.320 0.002 0.000 0.278 12 K C 0.820 177.403 176.600 -0.028 0.000 1.048 12 K CA 0.997 57.310 56.287 0.044 0.000 1.088 12 K CB -0.148 32.377 32.500 0.042 0.000 0.884 12 K HN 0.785 nan 8.250 nan 0.000 0.478 13 G N 3.541 112.328 108.800 -0.022 0.000 2.148 13 G HA2 -0.242 3.719 3.960 0.002 0.000 0.254 13 G HA3 -0.242 3.719 3.960 0.002 0.000 0.254 13 G C -0.196 174.622 174.900 -0.138 0.000 0.981 13 G CA -0.032 45.029 45.100 -0.066 0.000 0.670 13 G HN 0.556 nan 8.290 nan 0.000 0.528 14 R N 0.396 120.813 120.500 -0.139 0.000 2.486 14 R HA 0.758 5.099 4.340 0.002 0.000 0.286 14 R C 0.585 176.894 176.300 0.015 0.000 0.999 14 R CA 0.291 56.226 56.100 -0.276 0.000 0.993 14 R CB 1.599 31.552 30.300 -0.578 0.000 1.084 14 R HN 0.655 nan 8.270 nan 0.000 0.487 15 S N 0.335 116.032 115.700 -0.005 0.000 2.841 15 S HA 0.195 4.666 4.470 0.002 0.000 0.318 15 S C 1.065 175.771 174.600 0.177 0.000 1.127 15 S CA -0.762 57.557 58.200 0.199 0.000 0.883 15 S CB 0.468 63.750 63.200 0.136 0.000 1.271 15 S HN 0.706 nan 8.310 nan 0.000 0.567 16 Y N 1.668 121.917 120.300 -0.085 0.000 2.040 16 Y HA -0.273 4.278 4.550 0.002 0.000 0.275 16 Y C 2.180 178.012 175.900 -0.115 0.000 1.171 16 Y CA 2.711 60.536 58.100 -0.458 0.000 1.123 16 Y CB -0.687 37.527 38.460 -0.410 0.000 0.963 16 Y HN 0.804 nan 8.280 nan 0.000 0.493 17 E N 0.647 120.670 120.200 -0.295 0.000 2.147 17 E HA -0.248 4.103 4.350 0.002 0.000 0.199 17 E C 1.813 178.273 176.600 -0.233 0.000 1.005 17 E CA 1.782 58.005 56.400 -0.294 0.000 0.810 17 E CB -0.365 29.273 29.700 -0.104 0.000 0.736 17 E HN 0.621 nan 8.360 nan 0.000 0.460 18 D N -0.312 119.962 120.400 -0.209 0.000 2.097 18 D HA -0.140 4.501 4.640 0.002 0.000 0.195 18 D C 1.880 178.081 176.300 -0.165 0.000 0.989 18 D CA 1.014 54.873 54.000 -0.235 0.000 0.827 18 D CB -0.309 40.144 40.800 -0.578 0.000 0.966 18 D HN 0.222 nan 8.370 nan 0.000 0.456 19 F N 0.908 120.861 119.950 0.005 0.000 2.186 19 F HA -0.153 4.375 4.527 0.001 0.000 0.299 19 F C 2.716 178.276 175.800 -0.401 0.000 1.090 19 F CA 0.601 58.575 58.000 -0.043 0.000 1.307 19 F CB -0.223 38.931 39.000 0.256 0.000 1.019 19 F HN -0.124 nan 8.300 nan 0.000 0.489 20 Q N 1.219 120.878 119.800 -0.235 0.000 2.181 20 Q HA -0.198 4.143 4.340 0.002 0.000 0.205 20 Q C 1.769 177.614 176.000 -0.258 0.000 0.980 20 Q CA 1.727 57.317 55.803 -0.355 0.000 0.862 20 Q CB -0.219 28.268 28.738 -0.418 0.000 0.905 20 Q HN 0.293 nan 8.270 nan 0.000 0.429 21 K N -1.073 119.193 120.400 -0.222 0.000 2.097 21 K HA -0.060 4.261 4.320 0.002 0.000 0.205 21 K C 1.959 178.294 176.600 -0.442 0.000 1.050 21 K CA 1.293 57.478 56.287 -0.169 0.000 0.938 21 K CB -0.014 32.498 32.500 0.020 0.000 0.718 21 K HN 0.055 nan 8.250 nan 0.000 0.442 22 V N 0.738 120.227 119.914 -0.708 0.000 2.343 22 V HA -0.281 3.840 4.120 0.002 0.000 0.247 22 V C 2.018 177.776 176.094 -0.560 0.000 1.051 22 V CA 1.702 63.409 62.300 -0.988 0.000 1.036 22 V CB -0.595 30.695 31.823 -0.887 0.000 0.654 22 V HN 0.289 nan 8.190 nan 0.000 0.451 23 Y N 1.675 121.598 120.300 -0.629 0.000 2.081 23 Y HA -0.326 4.225 4.550 0.001 0.000 0.280 23 Y C 2.455 178.157 175.900 -0.329 0.000 1.163 23 Y CA 2.440 60.202 58.100 -0.563 0.000 1.135 23 Y CB -0.500 37.473 38.460 -0.811 0.000 0.970 23 Y HN 0.326 nan 8.280 nan 0.000 0.498 24 N N -0.068 118.668 118.700 0.059 0.000 2.149 24 N HA -0.228 4.513 4.740 0.002 0.000 0.188 24 N C 1.957 177.433 175.510 -0.056 0.000 1.019 24 N CA 0.764 53.850 53.050 0.059 0.000 0.857 24 N CB -0.335 38.185 38.487 0.055 0.000 0.997 24 N HN 0.507 nan 8.380 nan 0.000 0.426 25 A N 1.332 124.091 122.820 -0.101 0.000 1.902 25 A HA -0.104 4.217 4.320 0.002 0.000 0.217 25 A C 2.133 179.641 177.584 -0.126 0.000 1.181 25 A CA 1.019 53.021 52.037 -0.058 0.000 0.623 25 A CB -0.575 18.465 19.000 0.067 0.000 0.818 25 A HN 0.173 nan 8.150 nan 0.000 0.443 26 I N -0.233 120.214 120.570 -0.205 0.000 2.179 26 I HA -0.276 3.895 4.170 0.002 0.000 0.242 26 I C 2.948 179.009 176.117 -0.093 0.000 1.088 26 I CA 1.118 62.328 61.300 -0.150 0.000 1.357 26 I CB -0.277 37.585 38.000 -0.230 0.000 1.051 26 I HN 0.347 nan 8.210 nan 0.000 0.409 27 A N 0.547 123.233 122.820 -0.223 0.000 1.933 27 A HA -0.131 4.190 4.320 0.002 0.000 0.218 27 A C 2.294 179.858 177.584 -0.033 0.000 1.175 27 A CA 1.331 53.270 52.037 -0.164 0.000 0.628 27 A CB -0.738 18.131 19.000 -0.218 0.000 0.814 27 A HN 0.387 nan 8.150 nan 0.000 0.444 28 L N -0.892 120.312 121.223 -0.032 0.000 2.109 28 L HA -0.120 4.221 4.340 0.002 0.000 0.207 28 L C 2.594 179.469 176.870 0.008 0.000 1.086 28 L CA 1.658 56.497 54.840 -0.001 0.000 0.760 28 L CB -0.286 41.771 42.059 -0.005 0.000 0.910 28 L HN 0.436 nan 8.230 nan 0.000 0.437 29 K N 0.472 120.859 120.400 -0.021 0.000 2.217 29 K HA -0.123 4.198 4.320 0.002 0.000 0.202 29 K C 2.112 178.831 176.600 0.197 0.000 1.051 29 K CA 0.775 57.037 56.287 -0.041 0.000 0.952 29 K CB 0.109 32.399 32.500 -0.349 0.000 0.736 29 K HN 0.253 nan 8.250 nan 0.000 0.453 30 L N 0.512 121.894 121.223 0.265 0.000 2.046 30 L HA -0.161 4.180 4.340 0.002 0.000 0.208 30 L C 2.793 179.765 176.870 0.170 0.000 1.077 30 L CA 1.251 56.235 54.840 0.239 0.000 0.747 30 L CB -0.362 41.751 42.059 0.091 0.000 0.896 30 L HN 0.234 nan 8.230 nan 0.000 0.432 31 R N 0.132 120.699 120.500 0.112 0.000 2.105 31 R HA -0.238 4.103 4.340 0.002 0.000 0.239 31 R C 2.210 178.575 176.300 0.108 0.000 1.135 31 R CA 1.968 58.125 56.100 0.096 0.000 0.967 31 R CB -0.073 30.267 30.300 0.068 0.000 0.861 31 R HN 0.437 nan 8.270 nan 0.000 0.442 32 E N -0.039 120.222 120.200 0.101 0.000 2.076 32 E HA -0.115 4.236 4.350 0.002 0.000 0.190 32 E C -0.170 176.508 176.600 0.130 0.000 0.979 32 E CA 0.917 57.373 56.400 0.092 0.000 0.807 32 E CB 0.180 29.908 29.700 0.046 0.000 0.761 32 E HN 0.187 nan 8.360 nan 0.000 0.454 33 D N 1.978 122.492 120.400 0.189 0.000 2.896 33 D HA -0.016 4.625 4.640 0.002 0.000 0.240 33 D C -0.139 176.331 176.300 0.284 0.000 1.193 33 D CA 0.095 54.249 54.000 0.257 0.000 0.983 33 D CB 0.464 41.478 40.800 0.358 0.000 1.074 33 D HN 0.304 nan 8.370 nan 0.000 0.496 34 D N -1.147 119.368 120.400 0.191 0.000 2.363 34 D HA -0.107 4.534 4.640 0.002 0.000 0.226 34 D C 0.981 177.287 176.300 0.010 0.000 1.020 34 D CA 0.313 54.412 54.000 0.165 0.000 0.892 34 D CB 0.175 41.094 40.800 0.198 0.000 0.900 34 D HN 0.027 nan 8.370 nan 0.000 0.531 35 E N -0.843 119.267 120.200 -0.150 0.000 2.400 35 E HA 0.018 4.369 4.350 0.002 0.000 0.195 35 E C 0.171 176.432 176.600 -0.566 0.000 1.012 35 E CA -0.424 55.498 56.400 -0.797 0.000 0.875 35 E CB -0.765 28.632 29.700 -0.504 0.000 0.859 35 E HN 0.633 nan 8.360 nan 0.000 0.498 36 Y N 2.119 122.223 120.300 -0.326 0.000 2.904 36 Y HA -0.038 4.513 4.550 0.001 0.000 0.336 36 Y C 0.509 176.209 175.900 -0.333 0.000 1.263 36 Y CA 0.696 58.572 58.100 -0.373 0.000 1.547 36 Y CB 0.162 38.175 38.460 -0.745 0.000 1.272 36 Y HN 0.073 nan 8.280 nan 0.000 0.596 37 D N 5.000 124.730 120.400 -1.117 0.000 2.737 37 D HA -0.308 4.333 4.640 0.002 0.000 0.238 37 D C -0.451 175.655 176.300 -0.323 0.000 1.157 37 D CA 1.473 55.033 54.000 -0.734 0.000 0.694 37 D CB -1.312 39.039 40.800 -0.748 0.000 1.021 37 D HN 0.812 nan 8.370 nan 0.000 0.420 38 N N 0.189 118.735 118.700 -0.257 0.000 2.740 38 N HA -0.297 4.444 4.740 0.002 0.000 0.248 38 N C -0.123 175.444 175.510 0.095 0.000 1.062 38 N CA 1.346 54.376 53.050 -0.034 0.000 0.704 38 N CB -1.348 37.154 38.487 0.024 0.000 0.968 38 N HN 0.661 nan 8.380 nan 0.000 0.547 39 Y N -3.621 116.659 120.300 -0.034 0.000 4.569 39 Y HA -0.284 4.267 4.550 0.002 0.000 0.237 39 Y C 1.564 177.473 175.900 0.016 0.000 1.090 39 Y CA 0.869 58.975 58.100 0.009 0.000 2.052 39 Y CB -2.123 36.348 38.460 0.018 0.000 1.621 39 Y HN 0.382 nan 8.280 nan 0.000 0.682 40 I N -0.360 120.226 120.570 0.026 0.000 2.480 40 I HA 0.160 4.331 4.170 0.002 0.000 0.251 40 I C 1.705 177.867 176.117 0.075 0.000 1.124 40 I CA 1.243 62.574 61.300 0.053 0.000 1.444 40 I CB -0.226 37.787 38.000 0.022 0.000 1.098 40 I HN 0.520 nan 8.210 nan 0.000 0.428 41 G N -0.295 108.543 108.800 0.064 0.000 2.712 41 G HA2 -0.278 3.683 3.960 0.002 0.000 0.683 41 G HA3 -0.278 3.683 3.960 0.002 0.000 0.683 41 G C -0.315 174.657 174.900 0.120 0.000 1.320 41 G CA -0.405 44.771 45.100 0.127 0.000 0.847 41 G HN 0.104 nan 8.290 nan 0.000 0.553 42 Y N 1.636 121.903 120.300 -0.054 0.000 2.490 42 Y HA 0.242 4.793 4.550 0.001 0.000 0.281 42 Y C 2.764 178.486 175.900 -0.296 0.000 1.174 42 Y CA 1.473 59.372 58.100 -0.335 0.000 1.295 42 Y CB 0.053 37.926 38.460 -0.978 0.000 1.062 42 Y HN 0.830 nan 8.280 nan 0.000 0.522 43 G N 1.760 110.537 108.800 -0.040 0.000 2.553 43 G HA2 -0.281 3.680 3.960 0.002 0.000 0.218 43 G HA3 -0.281 3.680 3.960 0.002 0.000 0.218 43 G C -0.549 174.347 174.900 -0.006 0.000 1.195 43 G CA 1.097 46.171 45.100 -0.043 0.000 0.779 43 G HN 0.274 nan 8.290 nan 0.000 0.577 44 P HA -0.058 nan 4.420 nan 0.000 0.215 44 P C 2.113 179.462 177.300 0.081 0.000 1.153 44 P CA 0.832 63.978 63.100 0.076 0.000 0.853 44 P CB -0.169 31.599 31.700 0.114 0.000 0.788 45 V N -0.597 119.359 119.914 0.070 0.000 2.515 45 V HA -0.190 3.931 4.120 0.002 0.000 0.250 45 V C 2.107 178.203 176.094 0.004 0.000 1.058 45 V CA 1.553 63.883 62.300 0.049 0.000 1.064 45 V CB -1.044 30.811 31.823 0.052 0.000 0.675 45 V HN -0.001 nan 8.190 nan 0.000 0.461 46 L N -0.965 120.238 121.223 -0.033 0.000 2.093 46 L HA -0.108 4.233 4.340 0.002 0.000 0.208 46 L C 2.491 179.401 176.870 0.068 0.000 1.085 46 L CA 1.226 56.050 54.840 -0.026 0.000 0.755 46 L CB -0.673 41.329 42.059 -0.095 0.000 0.904 46 L HN 0.219 nan 8.230 nan 0.000 0.435 47 V N 0.062 120.027 119.914 0.085 0.000 2.295 47 V HA -0.298 3.823 4.120 0.002 0.000 0.246 47 V C 2.703 178.946 176.094 0.247 0.000 1.049 47 V CA 1.930 64.336 62.300 0.177 0.000 1.024 47 V CB -0.656 31.226 31.823 0.098 0.000 0.648 47 V HN 0.467 nan 8.190 nan 0.000 0.447 48 R N -0.169 120.439 120.500 0.180 0.000 2.091 48 R HA -0.207 4.134 4.340 0.002 0.000 0.238 48 R C 2.295 178.702 176.300 0.178 0.000 1.136 48 R CA 1.988 58.225 56.100 0.228 0.000 0.959 48 R CB -0.414 29.957 30.300 0.118 0.000 0.856 48 R HN 0.450 nan 8.270 nan 0.000 0.437 49 L N 0.807 122.045 121.223 0.024 0.000 2.042 49 L HA -0.082 4.259 4.340 0.002 0.000 0.210 49 L C 2.263 179.132 176.870 -0.001 0.000 1.076 49 L CA 2.231 57.001 54.840 -0.117 0.000 0.749 49 L CB -0.785 41.157 42.059 -0.194 0.000 0.893 49 L HN 0.251 nan 8.230 nan 0.000 0.432 50 A N -1.068 121.840 122.820 0.146 0.000 1.972 50 A HA -0.255 4.066 4.320 0.002 0.000 0.219 50 A C 2.303 180.037 177.584 0.250 0.000 1.169 50 A CA 1.846 54.005 52.037 0.202 0.000 0.635 50 A CB -1.149 18.033 19.000 0.304 0.000 0.810 50 A HN 0.640 nan 8.150 nan 0.000 0.446 51 F N -0.468 119.629 119.950 0.245 0.000 2.128 51 F HA -0.131 4.396 4.527 0.002 0.000 0.295 51 F C 2.421 178.353 175.800 0.221 0.000 1.100 51 F CA 1.861 60.022 58.000 0.269 0.000 1.260 51 F CB -0.270 38.926 39.000 0.327 0.000 1.009 51 F HN 0.353 nan 8.300 nan 0.000 0.476 52 H N 0.318 119.260 119.070 -0.212 0.000 2.421 52 H HA -0.110 4.448 4.556 0.002 0.000 0.298 52 H C 2.086 177.263 175.328 -0.252 0.000 1.087 52 H CA 1.811 57.655 56.048 -0.340 0.000 1.330 52 H CB -0.119 29.532 29.762 -0.183 0.000 1.388 52 H HN 0.469 nan 8.280 nan 0.000 0.526 53 I N -1.772 118.755 120.570 -0.071 0.000 2.928 53 I HA -0.002 4.169 4.170 0.002 0.000 0.266 53 I C 1.916 178.045 176.117 0.019 0.000 1.234 53 I CA 0.877 62.167 61.300 -0.017 0.000 1.483 53 I CB 0.126 38.108 38.000 -0.029 0.000 1.097 53 I HN -0.120 nan 8.210 nan 0.000 0.455 54 S N 1.021 116.702 115.700 -0.033 0.000 2.483 54 S HA 0.236 4.707 4.470 0.002 0.000 0.221 54 S C 1.927 176.521 174.600 -0.011 0.000 1.030 54 S CA 0.576 58.772 58.200 -0.007 0.000 0.925 54 S CB -0.133 63.071 63.200 0.007 0.000 0.795 54 S HN 0.658 nan 8.310 nan 0.000 0.511 55 G N 1.854 110.530 108.800 -0.206 0.000 2.848 55 G HA2 -0.072 3.889 3.960 0.002 0.000 0.208 55 G HA3 -0.072 3.889 3.960 0.002 0.000 0.208 55 G C 1.251 176.113 174.900 -0.063 0.000 1.152 55 G CA 1.175 46.133 45.100 -0.236 0.000 0.789 55 G HN 0.591 nan 8.290 nan 0.000 0.531 56 T N -3.690 110.861 114.554 -0.005 0.000 3.129 56 T HA 0.022 4.373 4.350 0.002 0.000 0.251 56 T C 0.783 175.551 174.700 0.113 0.000 1.117 56 T CA -0.742 61.388 62.100 0.050 0.000 1.034 56 T CB -0.085 68.827 68.868 0.074 0.000 0.968 56 T HN 0.212 nan 8.240 nan 0.000 0.526 57 W N 2.832 124.098 121.300 -0.057 0.000 2.170 57 W HA 0.396 5.057 4.660 0.002 0.000 0.342 57 W C -0.513 175.959 176.519 -0.080 0.000 1.294 57 W CA -0.233 57.084 57.345 -0.046 0.000 1.246 57 W CB 0.430 29.866 29.460 -0.040 0.000 1.156 57 W HN 0.024 nan 8.180 nan 0.000 0.572 58 D N 4.866 124.795 120.400 -0.784 0.000 2.469 58 D HA 0.064 4.705 4.640 0.002 0.000 0.251 58 D C 0.822 176.319 176.300 -1.338 0.000 1.173 58 D CA -0.416 53.107 54.000 -0.795 0.000 0.882 58 D CB 1.151 41.744 40.800 -0.345 0.000 1.129 58 D HN 0.590 nan 8.370 nan 0.000 0.549 59 K N 2.886 122.330 120.400 -1.594 0.000 2.519 59 K HA -0.121 4.200 4.320 0.002 0.000 0.196 59 K C 0.738 176.882 176.600 -0.759 0.000 1.041 59 K CA 0.985 56.404 56.287 -1.447 0.000 0.954 59 K CB -0.028 31.918 32.500 -0.924 0.000 0.774 59 K HN 0.413 nan 8.250 nan 0.000 0.480 60 H N 1.696 120.503 119.070 -0.438 0.000 2.384 60 H HA -0.034 4.523 4.556 0.002 0.000 0.300 60 H C 0.696 175.903 175.328 -0.201 0.000 1.057 60 H CA 1.624 57.524 56.048 -0.247 0.000 1.370 60 H CB 0.120 29.771 29.762 -0.185 0.000 1.417 60 H HN 0.606 nan 8.280 nan 0.000 0.527 61 D N -1.421 118.912 120.400 -0.112 0.000 2.513 61 D HA 0.000 4.641 4.640 0.002 0.000 0.222 61 D C 0.332 176.582 176.300 -0.083 0.000 1.210 61 D CA -0.342 53.613 54.000 -0.075 0.000 0.825 61 D CB -0.299 40.475 40.800 -0.043 0.000 1.037 61 D HN -0.020 nan 8.370 nan 0.000 0.506 62 N N 0.362 118.966 118.700 -0.159 0.000 2.741 62 N HA -0.177 4.564 4.740 0.002 0.000 0.251 62 N C -0.667 174.946 175.510 0.171 0.000 1.112 62 N CA 1.305 54.373 53.050 0.030 0.000 0.750 62 N CB -1.717 36.818 38.487 0.081 0.000 1.119 62 N HN 0.612 nan 8.380 nan 0.000 0.561 63 T N -3.093 111.474 114.554 0.023 0.000 2.874 63 T HA 0.673 5.024 4.350 0.002 0.000 0.281 63 T C 1.219 176.030 174.700 0.186 0.000 0.994 63 T CA 0.322 62.507 62.100 0.141 0.000 1.015 63 T CB 1.650 70.554 68.868 0.060 0.000 1.028 63 T HN 1.062 nan 8.240 nan 0.000 0.523 64 G N 0.104 109.039 108.800 0.224 0.000 2.598 64 G HA2 0.342 4.303 3.960 0.002 0.000 0.244 64 G HA3 0.342 4.303 3.960 0.002 0.000 0.244 64 G C 0.409 175.512 174.900 0.338 0.000 1.302 64 G CA 0.089 45.331 45.100 0.237 0.000 0.903 64 G HN 2.754 nan 8.290 nan 0.000 0.575 65 G N -2.682 106.292 108.800 0.290 0.000 2.796 65 G HA2 0.272 4.233 3.960 0.002 0.000 0.571 65 G HA3 0.272 4.233 3.960 0.002 0.000 0.571 65 G C 1.268 176.230 174.900 0.103 0.000 1.370 65 G CA 1.349 46.550 45.100 0.168 0.000 0.856 65 G HN 2.500 nan 8.290 nan 0.000 0.538 66 S N -1.362 114.365 115.700 0.045 0.000 2.461 66 S HA -0.053 4.418 4.470 0.002 0.000 0.228 66 S C 1.891 176.552 174.600 0.102 0.000 1.005 66 S CA 1.685 59.940 58.200 0.092 0.000 0.942 66 S CB -0.297 62.944 63.200 0.069 0.000 0.776 66 S HN 1.295 nan 8.310 nan 0.000 0.514 67 Y N 3.014 123.253 120.300 -0.101 0.000 2.062 67 Y HA -0.165 4.386 4.550 0.002 0.000 0.276 67 Y C 2.373 178.234 175.900 -0.065 0.000 1.189 67 Y CA 1.815 59.828 58.100 -0.145 0.000 1.130 67 Y CB -0.967 37.283 38.460 -0.350 0.000 0.959 67 Y HN 0.372 nan 8.280 nan 0.000 0.499 68 G N -1.659 107.166 108.800 0.042 0.000 2.920 68 G HA2 0.202 4.163 3.960 0.002 0.000 0.208 68 G HA3 0.202 4.163 3.960 0.002 0.000 0.208 68 G C 1.235 176.190 174.900 0.091 0.000 1.159 68 G CA 0.318 45.447 45.100 0.048 0.000 0.784 68 G HN 0.950 nan 8.290 nan 0.000 0.535 69 G N 0.539 109.423 108.800 0.140 0.000 2.283 69 G HA2 -0.336 3.625 3.960 0.002 0.000 0.280 69 G HA3 -0.336 3.625 3.960 0.002 0.000 0.280 69 G C 1.286 176.344 174.900 0.263 0.000 1.029 69 G CA 1.550 46.799 45.100 0.247 0.000 0.840 69 G HN 1.114 nan 8.290 nan 0.000 0.505 70 T N -3.374 111.349 114.554 0.282 0.000 2.962 70 T HA -0.166 4.184 4.350 0.002 0.000 0.270 70 T C 1.852 176.714 174.700 0.269 0.000 1.088 70 T CA 1.567 63.857 62.100 0.317 0.000 1.127 70 T CB -0.245 68.859 68.868 0.393 0.000 0.883 70 T HN 0.824 nan 8.240 nan 0.000 0.493 71 Y N 3.403 123.810 120.300 0.178 0.000 2.365 71 Y HA -0.235 4.316 4.550 0.002 0.000 0.287 71 Y C 2.512 178.464 175.900 0.088 0.000 1.162 71 Y CA 1.560 59.718 58.100 0.097 0.000 1.260 71 Y CB -0.308 38.084 38.460 -0.113 0.000 0.976 71 Y HN 0.324 nan 8.280 nan 0.000 0.548 72 R N -0.458 120.013 120.500 -0.048 0.000 2.193 72 R HA -0.085 4.256 4.340 0.002 0.000 0.229 72 R C -0.233 175.755 176.300 -0.520 0.000 1.110 72 R CA 0.605 56.510 56.100 -0.326 0.000 0.988 72 R CB -0.912 29.244 30.300 -0.240 0.000 0.871 72 R HN 0.260 nan 8.270 nan 0.000 0.458 73 F N 1.523 121.430 119.950 -0.072 0.000 2.375 73 F HA 0.297 4.825 4.527 0.002 0.000 0.333 73 F C 1.595 177.343 175.800 -0.087 0.000 1.104 73 F CA -1.003 56.951 58.000 -0.077 0.000 1.149 73 F CB 1.215 40.214 39.000 -0.002 0.000 1.190 73 F HN -0.275 nan 8.300 nan 0.000 0.533 74 K N 1.403 121.877 120.400 0.123 0.000 2.034 74 K HA -0.291 4.030 4.320 0.002 0.000 0.214 74 K C 2.064 178.737 176.600 0.122 0.000 1.051 74 K CA 2.112 58.445 56.287 0.076 0.000 0.931 74 K CB -0.153 32.376 32.500 0.049 0.000 0.715 74 K HN 0.579 nan 8.250 nan 0.000 0.446 75 K N 1.112 121.583 120.400 0.118 0.000 2.034 75 K HA -0.268 4.053 4.320 0.002 0.000 0.214 75 K C 2.072 178.742 176.600 0.117 0.000 1.051 75 K CA 2.200 58.548 56.287 0.102 0.000 0.931 75 K CB -0.079 32.473 32.500 0.086 0.000 0.715 75 K HN 0.177 nan 8.250 nan 0.000 0.446 76 E N -0.819 119.472 120.200 0.151 0.000 2.107 76 E HA -0.155 4.196 4.350 0.002 0.000 0.191 76 E C 1.843 178.522 176.600 0.133 0.000 0.982 76 E CA 0.723 57.222 56.400 0.164 0.000 0.809 76 E CB -0.148 29.685 29.700 0.222 0.000 0.756 76 E HN 0.384 nan 8.360 nan 0.000 0.459 77 F N 1.592 121.448 119.950 -0.156 0.000 2.134 77 F HA -0.121 4.407 4.527 0.001 0.000 0.299 77 F C 1.529 177.260 175.800 -0.115 0.000 1.097 77 F CA 1.282 59.058 58.000 -0.373 0.000 1.264 77 F CB 0.153 38.796 39.000 -0.595 0.000 1.001 77 F HN 0.030 nan 8.300 nan 0.000 0.479 78 N N 0.485 119.213 118.700 0.046 0.000 2.314 78 N HA -0.043 4.697 4.740 0.002 0.000 0.200 78 N C -0.459 175.066 175.510 0.026 0.000 1.135 78 N CA 0.189 53.253 53.050 0.024 0.000 0.835 78 N CB -0.607 37.927 38.487 0.079 0.000 0.989 78 N HN 0.255 nan 8.380 nan 0.000 0.478 79 D N 1.781 122.206 120.400 0.042 0.000 2.434 79 D HA 0.027 4.668 4.640 0.002 0.000 0.252 79 D C -1.391 174.941 176.300 0.054 0.000 1.185 79 D CA -1.679 52.360 54.000 0.065 0.000 0.886 79 D CB 1.416 42.276 40.800 0.099 0.000 1.148 79 D HN 0.025 nan 8.370 nan 0.000 0.483 80 P HA -0.145 nan 4.420 nan 0.000 0.217 80 P C 1.199 178.549 177.300 0.084 0.000 1.151 80 P CA 1.089 64.222 63.100 0.055 0.000 0.849 80 P CB 0.177 31.909 31.700 0.053 0.000 0.787 81 S N -0.986 114.780 115.700 0.110 0.000 2.469 81 S HA -0.090 4.381 4.470 0.002 0.000 0.238 81 S C 1.406 176.160 174.600 0.258 0.000 0.998 81 S CA 0.972 59.275 58.200 0.171 0.000 0.957 81 S CB -0.802 62.478 63.200 0.134 0.000 0.764 81 S HN 0.233 nan 8.310 nan 0.000 0.514 82 N N 1.307 120.107 118.700 0.168 0.000 2.280 82 N HA 0.278 5.019 4.740 0.002 0.000 0.192 82 N C 0.208 175.700 175.510 -0.031 0.000 1.109 82 N CA 0.029 53.136 53.050 0.096 0.000 0.855 82 N CB -0.038 38.524 38.487 0.125 0.000 0.974 82 N HN 0.326 nan 8.380 nan 0.000 0.482 83 A N -0.059 122.764 122.820 0.005 0.000 2.565 83 A HA 0.404 4.725 4.320 0.002 0.000 0.237 83 A C 1.509 179.065 177.584 -0.046 0.000 1.053 83 A CA 0.949 52.969 52.037 -0.029 0.000 0.755 83 A CB -0.311 18.697 19.000 0.012 0.000 0.980 83 A HN 0.460 nan 8.150 nan 0.000 0.506 84 G N 0.899 109.659 108.800 -0.066 0.000 2.258 84 G HA2 -0.253 3.708 3.960 0.002 0.000 0.233 84 G HA3 -0.253 3.708 3.960 0.002 0.000 0.233 84 G C 0.860 175.724 174.900 -0.060 0.000 1.006 84 G CA 0.391 45.451 45.100 -0.066 0.000 0.620 84 G HN 0.785 nan 8.290 nan 0.000 0.511 85 L N 1.922 123.081 121.223 -0.105 0.000 2.275 85 L HA -0.069 4.272 4.340 0.002 0.000 0.215 85 L C 3.161 180.061 176.870 0.050 0.000 1.119 85 L CA 1.631 56.410 54.840 -0.102 0.000 0.790 85 L CB -0.430 41.475 42.059 -0.256 0.000 0.919 85 L HN 0.546 nan 8.230 nan 0.000 0.443 86 Q N -0.194 119.610 119.800 0.006 0.000 2.297 86 Q HA -0.214 4.127 4.340 0.002 0.000 0.208 86 Q C 1.278 177.456 176.000 0.297 0.000 0.981 86 Q CA 1.354 57.262 55.803 0.175 0.000 0.876 86 Q CB -0.777 28.020 28.738 0.097 0.000 0.921 86 Q HN 0.540 nan 8.270 nan 0.000 0.446 87 N N 1.245 120.057 118.700 0.186 0.000 2.188 87 N HA -0.070 4.671 4.740 0.002 0.000 0.184 87 N C 1.940 177.581 175.510 0.218 0.000 1.018 87 N CA 1.517 54.691 53.050 0.207 0.000 0.858 87 N CB -0.542 38.040 38.487 0.158 0.000 0.989 87 N HN 0.530 nan 8.380 nan 0.000 0.426 88 G N -0.123 108.776 108.800 0.165 0.000 2.421 88 G HA2 -0.188 3.773 3.960 0.002 0.000 0.217 88 G HA3 -0.188 3.773 3.960 0.002 0.000 0.217 88 G C 1.395 176.437 174.900 0.236 0.000 1.143 88 G CA -0.029 45.147 45.100 0.126 0.000 0.784 88 G HN 0.263 nan 8.290 nan 0.000 0.541 89 F N 1.866 121.938 119.950 0.204 0.000 2.051 89 F HA -0.078 4.450 4.527 0.002 0.000 0.296 89 F C 2.952 178.897 175.800 0.242 0.000 1.122 89 F CA 2.122 60.316 58.000 0.323 0.000 1.201 89 F CB -0.093 39.235 39.000 0.547 0.000 0.978 89 F HN 0.035 nan 8.300 nan 0.000 0.472 90 K N 0.022 120.596 120.400 0.290 0.000 2.152 90 K HA -0.232 4.089 4.320 0.002 0.000 0.206 90 K C 1.826 178.403 176.600 -0.039 0.000 1.048 90 K CA 1.526 57.876 56.287 0.106 0.000 0.933 90 K CB -1.418 31.191 32.500 0.183 0.000 0.721 90 K HN 0.560 nan 8.250 nan 0.000 0.447 91 F N 0.757 120.581 119.950 -0.211 0.000 2.186 91 F HA 0.007 4.535 4.527 0.001 0.000 0.299 91 F C 1.713 177.332 175.800 -0.301 0.000 1.090 91 F CA 1.415 59.167 58.000 -0.413 0.000 1.307 91 F CB -0.060 38.533 39.000 -0.679 0.000 1.019 91 F HN -0.026 nan 8.300 nan 0.000 0.489 92 L N -0.302 120.895 121.223 -0.043 0.000 2.341 92 L HA -0.049 4.292 4.340 0.002 0.000 0.214 92 L C 2.210 178.935 176.870 -0.242 0.000 1.115 92 L CA 0.580 55.344 54.840 -0.127 0.000 0.820 92 L CB -0.663 41.405 42.059 0.015 0.000 0.944 92 L HN 0.109 nan 8.230 nan 0.000 0.452 93 E N 0.734 120.743 120.200 -0.317 0.000 2.048 93 E HA -0.246 4.104 4.350 0.002 0.000 0.202 93 E C -0.626 175.868 176.600 -0.178 0.000 1.021 93 E CA 1.982 58.214 56.400 -0.279 0.000 0.825 93 E CB -0.967 28.571 29.700 -0.269 0.000 0.756 93 E HN 0.408 nan 8.360 nan 0.000 0.454 94 P HA -0.167 nan 4.420 nan 0.000 0.218 94 P C 1.329 178.538 177.300 -0.152 0.000 1.148 94 P CA 1.354 64.344 63.100 -0.183 0.000 0.822 94 P CB -0.083 31.479 31.700 -0.230 0.000 0.784 95 I N -1.172 119.299 120.570 -0.167 0.000 2.286 95 I HA -0.207 3.964 4.170 0.002 0.000 0.245 95 I C 2.803 178.948 176.117 0.046 0.000 1.104 95 I CA 1.238 62.499 61.300 -0.064 0.000 1.397 95 I CB -0.818 37.093 38.000 -0.148 0.000 1.072 95 I HN 0.014 nan 8.210 nan 0.000 0.417 96 H N 0.639 119.616 119.070 -0.155 0.000 2.353 96 H HA -0.189 4.368 4.556 0.002 0.000 0.300 96 H C 2.477 177.707 175.328 -0.164 0.000 1.090 96 H CA 1.345 57.285 56.048 -0.179 0.000 1.327 96 H CB 0.303 29.939 29.762 -0.210 0.000 1.383 96 H HN -0.019 nan 8.280 nan 0.000 0.508 97 K N 0.327 120.700 120.400 -0.045 0.000 2.103 97 K HA -0.175 4.146 4.320 0.002 0.000 0.207 97 K C 1.982 178.488 176.600 -0.157 0.000 1.048 97 K CA 1.606 57.816 56.287 -0.129 0.000 0.930 97 K CB -0.255 32.170 32.500 -0.125 0.000 0.716 97 K HN 0.560 nan 8.250 nan 0.000 0.444 98 E N -1.661 118.435 120.200 -0.173 0.000 2.158 98 E HA -0.032 4.319 4.350 0.002 0.000 0.191 98 E C -0.429 175.829 176.600 -0.570 0.000 0.982 98 E CA 0.752 56.916 56.400 -0.394 0.000 0.823 98 E CB 0.212 29.610 29.700 -0.503 0.000 0.766 98 E HN 0.457 nan 8.360 nan 0.000 0.468 99 F N -0.013 119.806 119.950 -0.219 0.000 2.622 99 F HA 0.304 4.832 4.527 0.001 0.000 0.338 99 F C -2.044 173.434 175.800 -0.536 0.000 1.334 99 F CA -2.048 55.673 58.000 -0.465 0.000 1.179 99 F CB 1.666 40.273 39.000 -0.656 0.000 1.471 99 F HN -0.043 nan 8.300 nan 0.000 0.576 100 P HA -0.132 nan 4.420 nan 0.000 0.230 100 P C 1.445 178.703 177.300 -0.071 0.000 1.158 100 P CA 1.065 64.056 63.100 -0.182 0.000 0.769 100 P CB -0.113 31.505 31.700 -0.137 0.000 0.807 101 W N -0.810 120.538 121.300 0.081 0.000 2.800 101 W HA 0.224 4.885 4.660 0.001 0.000 0.249 101 W C 0.545 177.135 176.519 0.120 0.000 1.294 101 W CA -0.490 56.897 57.345 0.070 0.000 1.402 101 W CB -1.124 28.358 29.460 0.037 0.000 1.126 101 W HN -0.108 nan 8.180 nan 0.000 0.652 102 I N 3.734 124.149 120.570 -0.260 0.000 2.519 102 I HA 0.066 4.237 4.170 0.002 0.000 0.287 102 I C 1.121 177.293 176.117 0.092 0.000 1.047 102 I CA -0.158 61.075 61.300 -0.111 0.000 1.381 102 I CB 1.194 38.853 38.000 -0.569 0.000 1.417 102 I HN -0.110 nan 8.210 nan 0.000 0.540 103 S N 4.291 120.062 115.700 0.119 0.000 2.600 103 S HA 0.154 4.625 4.470 0.002 0.000 0.265 103 S C 1.005 175.520 174.600 -0.141 0.000 1.325 103 S CA -0.287 57.933 58.200 0.035 0.000 1.002 103 S CB 1.560 64.769 63.200 0.015 0.000 0.921 103 S HN 0.742 nan 8.310 nan 0.000 0.554 104 S N 1.968 117.547 115.700 -0.202 0.000 2.348 104 S HA -0.020 4.451 4.470 0.002 0.000 0.221 104 S C 2.179 176.353 174.600 -0.711 0.000 1.033 104 S CA 1.362 59.209 58.200 -0.589 0.000 1.010 104 S CB -1.350 61.616 63.200 -0.389 0.000 0.891 104 S HN 0.969 nan 8.310 nan 0.000 0.442 105 G N 1.774 110.420 108.800 -0.256 0.000 2.440 105 G HA2 -0.261 3.700 3.960 0.002 0.000 0.218 105 G HA3 -0.261 3.700 3.960 0.002 0.000 0.218 105 G C 1.045 175.958 174.900 0.022 0.000 1.154 105 G CA 1.230 46.310 45.100 -0.034 0.000 0.767 105 G HN 0.377 nan 8.290 nan 0.000 0.552 106 D N -0.116 120.300 120.400 0.027 0.000 2.117 106 D HA -0.081 4.560 4.640 0.002 0.000 0.197 106 D C 2.387 178.777 176.300 0.148 0.000 0.987 106 D CA 0.544 54.721 54.000 0.294 0.000 0.829 106 D CB -0.330 40.723 40.800 0.421 0.000 0.961 106 D HN 0.244 nan 8.370 nan 0.000 0.460 107 L N -0.073 121.036 121.223 -0.190 0.000 1.994 107 L HA -0.096 4.245 4.340 0.002 0.000 0.208 107 L C 2.169 178.967 176.870 -0.120 0.000 1.071 107 L CA 1.534 56.179 54.840 -0.326 0.000 0.745 107 L CB -0.840 40.809 42.059 -0.682 0.000 0.892 107 L HN 0.013 nan 8.230 nan 0.000 0.431 108 F N -0.283 119.659 119.950 -0.014 0.000 2.126 108 F HA -0.292 4.236 4.527 0.001 0.000 0.299 108 F C 2.707 178.527 175.800 0.034 0.000 1.096 108 F CA 1.123 59.137 58.000 0.023 0.000 1.255 108 F CB -0.752 38.288 39.000 0.067 0.000 0.997 108 F HN 0.347 nan 8.300 nan 0.000 0.479 109 S N 0.303 116.169 115.700 0.278 0.000 2.395 109 S HA -0.145 4.326 4.470 0.002 0.000 0.225 109 S C 1.802 176.471 174.600 0.116 0.000 1.027 109 S CA 0.673 59.022 58.200 0.248 0.000 0.965 109 S CB -0.829 62.592 63.200 0.368 0.000 0.812 109 S HN 0.276 nan 8.310 nan 0.000 0.482 110 L N 2.945 124.129 121.223 -0.065 0.000 2.131 110 L HA 0.173 4.514 4.340 0.002 0.000 0.210 110 L C 2.359 179.074 176.870 -0.258 0.000 1.092 110 L CA 1.727 56.277 54.840 -0.485 0.000 0.759 110 L CB -1.421 40.210 42.059 -0.712 0.000 0.903 110 L HN 0.399 nan 8.230 nan 0.000 0.435 111 G N -1.053 107.677 108.800 -0.117 0.000 2.440 111 G HA2 -0.230 3.731 3.960 0.002 0.000 0.218 111 G HA3 -0.230 3.731 3.960 0.002 0.000 0.218 111 G C 1.529 176.416 174.900 -0.022 0.000 1.154 111 G CA 0.616 45.672 45.100 -0.074 0.000 0.767 111 G HN 0.578 nan 8.290 nan 0.000 0.552 112 G N 0.455 109.310 108.800 0.091 0.000 2.446 112 G HA2 -0.169 3.792 3.960 0.002 0.000 0.217 112 G HA3 -0.169 3.792 3.960 0.002 0.000 0.217 112 G C 1.806 176.862 174.900 0.259 0.000 1.168 112 G CA 1.309 46.556 45.100 0.246 0.000 0.771 112 G HN 0.319 nan 8.290 nan 0.000 0.551 113 V N 1.083 121.131 119.914 0.223 0.000 2.287 113 V HA -0.215 3.906 4.120 0.002 0.000 0.248 113 V C 3.192 179.341 176.094 0.091 0.000 1.053 113 V CA 2.460 64.892 62.300 0.220 0.000 1.027 113 V CB -1.088 30.837 31.823 0.170 0.000 0.646 113 V HN 0.417 nan 8.190 nan 0.000 0.447 114 T N 0.402 114.905 114.554 -0.085 0.000 2.684 114 T HA -0.202 4.149 4.350 0.002 0.000 0.267 114 T C 2.060 176.641 174.700 -0.198 0.000 1.036 114 T CA 1.714 63.610 62.100 -0.340 0.000 1.148 114 T CB -0.509 67.946 68.868 -0.689 0.000 0.863 114 T HN 0.586 nan 8.240 nan 0.000 0.436 115 A N 1.107 123.851 122.820 -0.127 0.000 1.865 115 A HA -0.077 4.244 4.320 0.002 0.000 0.217 115 A C 2.626 180.159 177.584 -0.086 0.000 1.191 115 A CA 1.648 53.629 52.037 -0.093 0.000 0.623 115 A CB -1.191 17.773 19.000 -0.061 0.000 0.826 115 A HN 0.333 nan 8.150 nan 0.000 0.444 116 V N 0.161 120.010 119.914 -0.109 0.000 2.252 116 V HA -0.366 3.755 4.120 0.002 0.000 0.249 116 V C 2.715 178.653 176.094 -0.259 0.000 1.056 116 V CA 2.452 64.581 62.300 -0.286 0.000 1.022 116 V CB -1.016 30.550 31.823 -0.428 0.000 0.641 116 V HN 0.660 nan 8.190 nan 0.000 0.445 117 Q N -0.750 118.981 119.800 -0.115 0.000 2.124 117 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 117 Q C 2.224 178.232 176.000 0.013 0.000 0.977 117 Q CA 1.256 57.042 55.803 -0.029 0.000 0.850 117 Q CB -0.182 28.645 28.738 0.148 0.000 0.901 117 Q HN 0.611 nan 8.270 nan 0.000 0.429 118 E N 0.150 120.354 120.200 0.008 0.000 2.347 118 E HA -0.036 4.315 4.350 0.002 0.000 0.196 118 E C 1.132 177.744 176.600 0.021 0.000 1.008 118 E CA 0.655 57.068 56.400 0.022 0.000 0.852 118 E CB 0.104 29.796 29.700 -0.014 0.000 0.783 118 E HN 0.436 nan 8.360 nan 0.000 0.505 119 M N 0.218 119.817 119.600 -0.000 0.000 2.626 119 M HA 0.061 4.542 4.480 0.002 0.000 0.262 119 M C -0.285 176.057 176.300 0.070 0.000 1.256 119 M CA 0.217 55.542 55.300 0.043 0.000 0.981 119 M CB 0.113 32.749 32.600 0.060 0.000 1.492 119 M HN -0.067 nan 8.290 nan 0.000 0.474 120 Q N -1.321 118.506 119.800 0.046 0.000 2.489 120 Q HA -0.144 4.197 4.340 0.002 0.000 0.259 120 Q C 0.531 176.549 176.000 0.029 0.000 0.934 120 Q CA 0.337 56.187 55.803 0.078 0.000 1.131 120 Q CB -2.173 26.647 28.738 0.137 0.000 1.472 120 Q HN 0.764 nan 8.270 nan 0.000 0.560 121 G N 1.131 109.798 108.800 -0.222 0.000 2.516 121 G HA2 0.468 4.429 3.960 0.002 0.000 0.276 121 G HA3 0.468 4.429 3.960 0.002 0.000 0.276 121 G C -2.103 172.400 174.900 -0.661 0.000 1.390 121 G CA -0.614 44.012 45.100 -0.789 0.000 1.050 121 G HN 0.056 nan 8.290 nan 0.000 0.519 122 P HA 0.249 nan 4.420 nan 0.000 0.276 122 P C -0.709 176.451 177.300 -0.233 0.000 1.261 122 P CA -0.613 62.238 63.100 -0.414 0.000 0.800 122 P CB 0.745 32.202 31.700 -0.405 0.000 1.066 123 K N 1.247 121.599 120.400 -0.081 0.000 2.322 123 K HA 0.297 4.618 4.320 0.002 0.000 0.283 123 K C 0.043 176.646 176.600 0.004 0.000 1.042 123 K CA -0.209 56.071 56.287 -0.012 0.000 0.958 123 K CB 0.070 32.574 32.500 0.006 0.000 0.984 123 K HN 0.391 nan 8.250 nan 0.000 0.473 124 I N 5.394 126.004 120.570 0.067 0.000 2.354 124 I HA 0.257 4.428 4.170 0.002 0.000 0.286 124 I C -2.278 173.918 176.117 0.131 0.000 1.007 124 I CA -3.015 58.356 61.300 0.119 0.000 1.167 124 I CB 0.940 39.085 38.000 0.242 0.000 1.320 124 I HN 0.130 nan 8.210 nan 0.000 0.458 125 P HA 0.069 nan 4.420 nan 0.000 0.268 125 P C -1.016 176.346 177.300 0.104 0.000 1.205 125 P CA 0.159 63.266 63.100 0.011 0.000 0.771 125 P CB 0.590 32.247 31.700 -0.072 0.000 0.858 126 W N 3.930 125.152 121.300 -0.130 0.000 2.936 126 W HA 0.510 5.171 4.660 0.002 0.000 0.338 126 W C -0.967 175.399 176.519 -0.255 0.000 1.121 126 W CA -0.645 56.647 57.345 -0.087 0.000 1.209 126 W CB 1.768 31.330 29.460 0.171 0.000 1.420 126 W HN 0.207 nan 8.180 nan 0.000 0.516 127 R N 3.833 123.648 120.500 -1.143 0.000 2.670 127 R HA 0.598 4.939 4.340 0.002 0.000 0.289 127 R C -0.149 175.077 176.300 -1.790 0.000 0.965 127 R CA -0.716 54.607 56.100 -1.296 0.000 0.899 127 R CB 1.227 30.844 30.300 -1.140 0.000 1.173 127 R HN 0.659 nan 8.270 nan 0.000 0.456 128 C N -0.748 117.757 119.300 -1.325 0.000 2.365 128 C HA 0.911 5.372 4.460 0.002 0.000 0.374 128 C C 1.419 176.253 174.990 -0.259 0.000 1.318 128 C CA 0.470 58.973 59.018 -0.858 0.000 2.239 128 C CB 0.477 27.888 27.740 -0.549 0.000 2.144 128 C HN 1.034 nan 8.230 nan 0.000 0.581 129 G N -0.153 108.638 108.800 -0.014 0.000 2.229 129 G HA2 -0.119 3.842 3.960 0.002 0.000 0.189 129 G HA3 -0.119 3.842 3.960 0.002 0.000 0.189 129 G C 0.094 175.004 174.900 0.018 0.000 1.000 129 G CA -0.246 44.901 45.100 0.078 0.000 0.663 129 G HN 0.931 nan 8.290 nan 0.000 0.493 130 R N 0.090 120.548 120.500 -0.070 0.000 2.640 130 R HA 0.443 4.784 4.340 0.002 0.000 0.270 130 R C -0.182 175.846 176.300 -0.455 0.000 1.024 130 R CA 0.420 56.319 56.100 -0.335 0.000 1.085 130 R CB 1.003 31.188 30.300 -0.192 0.000 0.963 130 R HN 0.109 nan 8.270 nan 0.000 0.426 131 V N 2.633 121.945 119.914 -1.004 0.000 2.656 131 V HA 0.105 4.226 4.120 0.002 0.000 0.307 131 V C -0.652 175.230 176.094 -0.353 0.000 1.051 131 V CA -1.002 61.018 62.300 -0.465 0.000 0.893 131 V CB 2.125 33.793 31.823 -0.257 0.000 0.999 131 V HN 0.680 nan 8.190 nan 0.000 0.426 132 D N 2.934 123.261 120.400 -0.121 0.000 2.458 132 D HA 0.395 5.036 4.640 0.002 0.000 0.243 132 D C 0.493 176.834 176.300 0.067 0.000 1.146 132 D CA 0.513 54.501 54.000 -0.019 0.000 0.877 132 D CB 1.028 41.838 40.800 0.015 0.000 1.176 132 D HN 0.809 nan 8.370 nan 0.000 0.461 133 T N -0.788 113.857 114.554 0.151 0.000 2.942 133 T HA 0.719 5.070 4.350 0.002 0.000 0.289 133 T C -2.722 172.168 174.700 0.317 0.000 1.044 133 T CA -2.155 60.076 62.100 0.218 0.000 1.023 133 T CB 1.808 70.821 68.868 0.240 0.000 1.123 133 T HN -0.015 nan 8.240 nan 0.000 0.512 134 P HA 0.232 nan 4.420 nan 0.000 0.272 134 P C 0.641 177.857 177.300 -0.140 0.000 1.223 134 P CA -0.334 62.826 63.100 0.100 0.000 0.784 134 P CB 0.561 32.283 31.700 0.038 0.000 0.923 135 E N 1.076 120.852 120.200 -0.707 0.000 2.333 135 E HA -0.251 4.100 4.350 0.002 0.000 0.200 135 E C 0.841 177.108 176.600 -0.556 0.000 1.010 135 E CA 1.292 56.807 56.400 -1.474 0.000 0.841 135 E CB -0.042 28.848 29.700 -1.350 0.000 0.757 135 E HN 0.466 nan 8.360 nan 0.000 0.508 136 D N -0.792 119.449 120.400 -0.264 0.000 2.340 136 D HA -0.085 4.556 4.640 0.002 0.000 0.220 136 D C 1.421 177.703 176.300 -0.029 0.000 1.039 136 D CA 1.008 54.938 54.000 -0.117 0.000 0.866 136 D CB -0.144 40.608 40.800 -0.080 0.000 0.913 136 D HN 0.153 nan 8.370 nan 0.000 0.523 137 T N -3.106 111.454 114.554 0.010 0.000 3.107 137 T HA 0.074 4.425 4.350 0.002 0.000 0.249 137 T C 0.664 175.440 174.700 0.128 0.000 1.096 137 T CA -0.309 61.850 62.100 0.098 0.000 1.012 137 T CB -0.707 68.256 68.868 0.160 0.000 0.977 137 T HN -0.101 nan 8.240 nan 0.000 0.527 138 T N 5.759 120.373 114.554 0.099 0.000 2.817 138 T HA 0.280 4.631 4.350 0.002 0.000 0.295 138 T C -2.399 172.368 174.700 0.111 0.000 0.958 138 T CA -0.890 61.301 62.100 0.152 0.000 1.157 138 T CB 0.658 69.616 68.868 0.149 0.000 0.898 138 T HN 0.303 nan 8.240 nan 0.000 0.536 139 P HA 0.188 nan 4.420 nan 0.000 0.271 139 P C -0.172 177.179 177.300 0.086 0.000 1.218 139 P CA -0.460 62.699 63.100 0.099 0.000 0.780 139 P CB 0.670 32.434 31.700 0.107 0.000 0.901 140 D N 1.710 122.149 120.400 0.064 0.000 2.382 140 D HA 0.069 4.710 4.640 0.002 0.000 0.240 140 D C 0.476 176.816 176.300 0.066 0.000 1.146 140 D CA 0.312 54.346 54.000 0.058 0.000 0.897 140 D CB 0.434 41.260 40.800 0.043 0.000 1.197 140 D HN 0.288 nan 8.370 nan 0.000 0.432 141 N N -0.249 118.490 118.700 0.066 0.000 2.381 141 N HA 0.285 5.026 4.740 0.002 0.000 0.241 141 N C 1.218 176.767 175.510 0.066 0.000 1.279 141 N CA 0.571 53.663 53.050 0.069 0.000 0.896 141 N CB 0.729 39.256 38.487 0.066 0.000 1.118 141 N HN 0.636 nan 8.380 nan 0.000 0.438 142 G N 0.029 108.872 108.800 0.072 0.000 2.163 142 G HA2 -0.261 3.700 3.960 0.002 0.000 0.213 142 G HA3 -0.261 3.700 3.960 0.002 0.000 0.213 142 G C 0.778 175.737 174.900 0.097 0.000 0.991 142 G CA -0.052 45.096 45.100 0.080 0.000 0.653 142 G HN 0.570 nan 8.290 nan 0.000 0.518 143 R N -0.546 120.008 120.500 0.090 0.000 2.300 143 R HA 0.377 4.718 4.340 0.002 0.000 0.199 143 R C 1.063 177.475 176.300 0.187 0.000 0.920 143 R CA 0.035 56.204 56.100 0.115 0.000 1.046 143 R CB 0.235 30.575 30.300 0.067 0.000 0.984 143 R HN 0.397 nan 8.270 nan 0.000 0.493 144 L N 2.829 124.108 121.223 0.095 0.000 2.399 144 L HA 0.316 4.657 4.340 0.002 0.000 0.266 144 L C -1.887 174.961 176.870 -0.037 0.000 1.114 144 L CA -2.236 52.599 54.840 -0.009 0.000 0.804 144 L CB 0.501 42.454 42.059 -0.177 0.000 1.146 144 L HN -0.134 nan 8.230 nan 0.000 0.451 145 P HA 0.129 nan 4.420 nan 0.000 0.275 145 P C -1.307 175.969 177.300 -0.040 0.000 1.228 145 P CA -0.484 62.390 63.100 -0.377 0.000 0.786 145 P CB 0.938 32.009 31.700 -1.048 0.000 0.927 146 D N 0.866 121.293 120.400 0.045 0.000 2.329 146 D HA 0.266 4.907 4.640 0.002 0.000 0.246 146 D C 1.064 177.344 176.300 -0.034 0.000 1.111 146 D CA -0.356 53.627 54.000 -0.029 0.000 0.941 146 D CB 1.142 41.847 40.800 -0.157 0.000 1.169 146 D HN 0.346 nan 8.370 nan 0.000 0.441 147 A N 0.945 123.773 122.820 0.014 0.000 2.147 147 A HA -0.050 4.271 4.320 0.002 0.000 0.211 147 A C 0.779 178.366 177.584 0.006 0.000 1.160 147 A CA 0.216 52.245 52.037 -0.013 0.000 0.781 147 A CB 0.015 18.911 19.000 -0.174 0.000 0.842 147 A HN 0.504 nan 8.150 nan 0.000 0.475 148 D N 0.116 120.533 120.400 0.028 0.000 2.881 148 D HA 0.165 4.806 4.640 0.002 0.000 0.240 148 D C 0.123 176.412 176.300 -0.018 0.000 1.249 148 D CA 0.010 54.047 54.000 0.061 0.000 0.839 148 D CB 0.063 40.918 40.800 0.091 0.000 1.042 148 D HN 0.126 nan 8.370 nan 0.000 0.475 149 K N 0.207 120.584 120.400 -0.039 0.000 2.197 149 K HA 0.351 4.672 4.320 0.002 0.000 0.247 149 K C -0.060 176.615 176.600 0.124 0.000 1.077 149 K CA -0.627 55.629 56.287 -0.052 0.000 0.882 149 K CB 1.044 33.322 32.500 -0.370 0.000 1.396 149 K HN 0.168 nan 8.250 nan 0.000 0.482 150 D N -1.354 119.158 120.400 0.187 0.000 2.592 150 D HA 0.342 4.983 4.640 0.002 0.000 0.259 150 D C 0.749 177.233 176.300 0.306 0.000 1.144 150 D CA -0.554 53.586 54.000 0.233 0.000 1.080 150 D CB 0.737 41.654 40.800 0.195 0.000 1.225 150 D HN 0.349 nan 8.370 nan 0.000 0.619 151 A N -0.054 122.937 122.820 0.284 0.000 1.940 151 A HA -0.022 4.299 4.320 0.002 0.000 0.219 151 A C 2.043 179.829 177.584 0.337 0.000 1.176 151 A CA 2.385 54.645 52.037 0.371 0.000 0.631 151 A CB -1.520 17.668 19.000 0.314 0.000 0.814 151 A HN 0.696 nan 8.150 nan 0.000 0.446 152 G N -1.591 107.358 108.800 0.248 0.000 2.421 152 G HA2 -0.285 3.676 3.960 0.002 0.000 0.216 152 G HA3 -0.285 3.676 3.960 0.002 0.000 0.216 152 G C 1.541 176.588 174.900 0.246 0.000 1.171 152 G CA 1.262 46.483 45.100 0.200 0.000 0.775 152 G HN 0.604 nan 8.290 nan 0.000 0.543 153 Y N 1.251 121.662 120.300 0.185 0.000 2.097 153 Y HA -0.190 4.361 4.550 0.002 0.000 0.282 153 Y C 2.876 178.943 175.900 0.279 0.000 1.152 153 Y CA 1.934 60.152 58.100 0.197 0.000 1.136 153 Y CB -0.476 38.079 38.460 0.159 0.000 0.975 153 Y HN 0.037 nan 8.280 nan 0.000 0.498 154 V N 1.020 121.155 119.914 0.368 0.000 2.287 154 V HA -0.358 3.763 4.120 0.002 0.000 0.248 154 V C 2.569 178.956 176.094 0.489 0.000 1.053 154 V CA 2.419 64.972 62.300 0.422 0.000 1.027 154 V CB -0.794 31.299 31.823 0.450 0.000 0.646 154 V HN 0.411 nan 8.190 nan 0.000 0.447 155 R N -0.502 120.250 120.500 0.419 0.000 2.073 155 R HA -0.176 4.165 4.340 0.002 0.000 0.234 155 R C 2.419 178.862 176.300 0.239 0.000 1.134 155 R CA 2.232 58.547 56.100 0.359 0.000 0.952 155 R CB -0.573 29.856 30.300 0.214 0.000 0.850 155 R HN 0.512 nan 8.270 nan 0.000 0.433 156 T N 0.675 115.315 114.554 0.143 0.000 2.643 156 T HA -0.187 4.164 4.350 0.002 0.000 0.264 156 T C 1.342 176.032 174.700 -0.016 0.000 1.045 156 T CA 1.656 63.784 62.100 0.047 0.000 1.155 156 T CB -0.462 68.418 68.868 0.020 0.000 0.863 156 T HN 0.320 nan 8.240 nan 0.000 0.420 157 F N 1.060 120.875 119.950 -0.226 0.000 2.063 157 F HA -0.190 4.338 4.527 0.002 0.000 0.298 157 F C 1.824 177.512 175.800 -0.187 0.000 1.109 157 F CA 1.537 59.348 58.000 -0.315 0.000 1.212 157 F CB -0.672 37.992 39.000 -0.559 0.000 0.973 157 F HN 0.167 nan 8.300 nan 0.000 0.480 158 F N 0.121 120.094 119.950 0.038 0.000 2.269 158 F HA -0.190 4.338 4.527 0.002 0.000 0.301 158 F C 2.512 178.276 175.800 -0.060 0.000 1.082 158 F CA 1.055 59.070 58.000 0.026 0.000 1.360 158 F CB -0.484 38.652 39.000 0.226 0.000 1.041 158 F HN 0.046 nan 8.300 nan 0.000 0.512 159 Q N 0.240 120.095 119.800 0.091 0.000 2.170 159 Q HA -0.188 4.153 4.340 0.002 0.000 0.203 159 Q C 2.271 178.223 176.000 -0.081 0.000 0.976 159 Q CA 1.098 56.921 55.803 0.035 0.000 0.858 159 Q CB -0.438 28.323 28.738 0.038 0.000 0.907 159 Q HN 0.374 nan 8.270 nan 0.000 0.433 160 R N 0.046 120.415 120.500 -0.218 0.000 2.193 160 R HA -0.040 4.301 4.340 0.002 0.000 0.229 160 R C 1.443 177.571 176.300 -0.286 0.000 1.110 160 R CA 0.641 56.547 56.100 -0.323 0.000 0.988 160 R CB 0.066 30.113 30.300 -0.421 0.000 0.871 160 R HN 0.215 nan 8.270 nan 0.000 0.458 161 L N 0.007 121.164 121.223 -0.111 0.000 2.667 161 L HA 0.153 4.494 4.340 0.002 0.000 0.232 161 L C 0.075 177.133 176.870 0.315 0.000 1.138 161 L CA -0.188 54.782 54.840 0.215 0.000 0.921 161 L CB 0.001 42.204 42.059 0.240 0.000 1.180 161 L HN 0.201 nan 8.230 nan 0.000 0.487 162 N N 0.178 118.972 118.700 0.158 0.000 2.776 162 N HA -0.156 4.585 4.740 0.002 0.000 0.250 162 N C -0.293 175.310 175.510 0.155 0.000 1.112 162 N CA 0.756 53.900 53.050 0.157 0.000 0.733 162 N CB -0.379 38.263 38.487 0.259 0.000 1.097 162 N HN 0.112 nan 8.380 nan 0.000 0.558 163 M N 0.477 120.194 119.600 0.194 0.000 2.363 163 M HA 0.329 4.810 4.480 0.002 0.000 0.343 163 M C 0.822 177.207 176.300 0.142 0.000 1.165 163 M CA -0.602 54.801 55.300 0.172 0.000 1.046 163 M CB 1.301 34.045 32.600 0.239 0.000 1.648 163 M HN 0.277 nan 8.290 nan 0.000 0.452 164 N N 1.158 119.919 118.700 0.102 0.000 2.476 164 N HA 0.210 4.951 4.740 0.002 0.000 0.287 164 N C 0.119 175.701 175.510 0.120 0.000 1.262 164 N CA -0.321 52.789 53.050 0.100 0.000 0.980 164 N CB 0.340 38.870 38.487 0.073 0.000 1.163 164 N HN 0.361 nan 8.380 nan 0.000 0.592 165 D N -0.484 119.999 120.400 0.139 0.000 2.104 165 D HA -0.167 4.474 4.640 0.002 0.000 0.194 165 D C 1.772 178.188 176.300 0.193 0.000 0.994 165 D CA 1.374 55.518 54.000 0.240 0.000 0.830 165 D CB -0.197 40.697 40.800 0.155 0.000 0.959 165 D HN 0.655 nan 8.370 nan 0.000 0.452 166 R N 0.940 121.516 120.500 0.126 0.000 2.083 166 R HA -0.151 4.190 4.340 0.002 0.000 0.237 166 R C 1.960 178.346 176.300 0.143 0.000 1.137 166 R CA 1.528 57.706 56.100 0.130 0.000 0.951 166 R CB -0.008 30.354 30.300 0.104 0.000 0.851 166 R HN 0.208 nan 8.270 nan 0.000 0.434 167 E N -0.289 119.959 120.200 0.080 0.000 2.077 167 E HA -0.163 4.188 4.350 0.002 0.000 0.193 167 E C 2.039 178.584 176.600 -0.092 0.000 0.989 167 E CA 1.514 57.927 56.400 0.022 0.000 0.800 167 E CB 0.001 29.710 29.700 0.016 0.000 0.746 167 E HN 0.167 nan 8.360 nan 0.000 0.452 168 V N 1.049 120.864 119.914 -0.165 0.000 2.261 168 V HA -0.246 3.875 4.120 0.002 0.000 0.246 168 V C 2.355 178.259 176.094 -0.316 0.000 1.047 168 V CA 1.488 63.499 62.300 -0.481 0.000 1.015 168 V CB -0.408 31.175 31.823 -0.401 0.000 0.642 168 V HN 0.140 nan 8.190 nan 0.000 0.446 169 V N 0.295 120.151 119.914 -0.096 0.000 2.343 169 V HA -0.243 3.878 4.120 0.002 0.000 0.247 169 V C 2.699 178.975 176.094 0.303 0.000 1.051 169 V CA 1.916 64.263 62.300 0.079 0.000 1.036 169 V CB -1.234 30.680 31.823 0.151 0.000 0.654 169 V HN 0.553 nan 8.190 nan 0.000 0.451 170 A N -0.106 122.921 122.820 0.344 0.000 1.883 170 A HA -0.179 4.142 4.320 0.002 0.000 0.217 170 A C 2.238 180.077 177.584 0.426 0.000 1.186 170 A CA 1.903 54.186 52.037 0.411 0.000 0.624 170 A CB -0.611 18.553 19.000 0.273 0.000 0.822 170 A HN 0.488 nan 8.150 nan 0.000 0.444 171 L N -1.910 119.372 121.223 0.099 0.000 2.131 171 L HA -0.175 4.166 4.340 0.002 0.000 0.210 171 L C 2.708 179.503 176.870 -0.125 0.000 1.092 171 L CA 1.545 56.380 54.840 -0.007 0.000 0.759 171 L CB -0.326 41.614 42.059 -0.198 0.000 0.903 171 L HN 0.430 nan 8.230 nan 0.000 0.435 172 M N -0.173 119.256 119.600 -0.286 0.000 2.374 172 M HA -0.039 4.442 4.480 0.002 0.000 0.264 172 M C 1.867 177.530 176.300 -1.062 0.000 1.067 172 M CA 1.121 56.019 55.300 -0.669 0.000 1.103 172 M CB -0.450 31.859 32.600 -0.485 0.000 1.402 172 M HN 0.126 nan 8.290 nan 0.000 0.444 173 G N -0.951 107.496 108.800 -0.590 0.000 2.653 173 G HA2 -0.007 3.954 3.960 0.002 0.000 0.212 173 G HA3 -0.007 3.954 3.960 0.002 0.000 0.212 173 G C 1.405 175.819 174.900 -0.809 0.000 1.138 173 G CA 0.679 45.218 45.100 -0.935 0.000 0.782 173 G HN 0.594 nan 8.290 nan 0.000 0.535 174 A N -0.073 122.384 122.820 -0.606 0.000 2.168 174 A HA 0.034 4.355 4.320 0.002 0.000 0.215 174 A C 1.721 178.921 177.584 -0.640 0.000 1.152 174 A CA 0.805 52.550 52.037 -0.485 0.000 0.716 174 A CB -0.585 18.315 19.000 -0.167 0.000 0.794 174 A HN 0.595 nan 8.150 nan 0.000 0.465 175 H N -0.986 117.392 119.070 -1.154 0.000 2.563 175 H HA 0.139 4.696 4.556 0.002 0.000 0.272 175 H C 2.123 176.788 175.328 -1.104 0.000 1.005 175 H CA 0.117 55.197 56.048 -1.613 0.000 1.171 175 H CB 0.193 28.620 29.762 -2.224 0.000 1.351 175 H HN 0.590 nan 8.280 nan 0.000 0.602 176 A N 0.733 123.185 122.820 -0.614 0.000 2.066 176 A HA 0.009 4.330 4.320 0.002 0.000 0.218 176 A C 0.850 178.337 177.584 -0.162 0.000 1.157 176 A CA 0.420 52.277 52.037 -0.301 0.000 0.670 176 A CB -0.108 18.658 19.000 -0.390 0.000 0.804 176 A HN 0.200 nan 8.150 nan 0.000 0.453 177 L N -1.093 120.012 121.223 -0.196 0.000 2.325 177 L HA 0.600 4.941 4.340 0.002 0.000 0.279 177 L C 1.224 178.173 176.870 0.131 0.000 1.054 177 L CA 0.048 54.871 54.840 -0.027 0.000 0.804 177 L CB 0.868 42.906 42.059 -0.035 0.000 1.200 177 L HN 0.527 nan 8.230 nan 0.000 0.436 178 G N 2.452 111.354 108.800 0.170 0.000 2.539 178 G HA2 -0.218 3.743 3.960 0.002 0.000 0.256 178 G HA3 -0.218 3.743 3.960 0.002 0.000 0.256 178 G C -0.638 174.440 174.900 0.296 0.000 1.233 178 G CA 0.338 45.576 45.100 0.230 0.000 0.936 178 G HN 1.037 nan 8.290 nan 0.000 0.571 179 K N -2.292 118.253 120.400 0.241 0.000 2.735 179 K HA 0.638 4.959 4.320 0.002 0.000 0.295 179 K C -0.388 175.976 176.600 -0.392 0.000 1.052 179 K CA -0.234 55.932 56.287 -0.201 0.000 0.853 179 K CB 0.647 32.960 32.500 -0.312 0.000 1.535 179 K HN 1.454 nan 8.250 nan 0.000 0.383 180 T N -1.039 113.119 114.554 -0.660 0.000 2.922 180 T HA 0.473 4.824 4.350 0.002 0.000 0.285 180 T C -0.703 173.720 174.700 -0.463 0.000 1.005 180 T CA -0.444 61.435 62.100 -0.368 0.000 1.061 180 T CB 0.512 69.198 68.868 -0.303 0.000 1.007 180 T HN 0.591 nan 8.240 nan 0.000 0.502 181 H N 1.105 120.159 119.070 -0.027 0.000 2.744 181 H HA 0.416 4.973 4.556 0.001 0.000 0.339 181 H C 0.593 175.918 175.328 -0.005 0.000 1.004 181 H CA -0.857 55.176 56.048 -0.024 0.000 1.257 181 H CB 1.545 31.297 29.762 -0.016 0.000 1.552 181 H HN 0.470 nan 8.280 nan 0.000 0.522 182 L N 2.194 123.453 121.223 0.060 0.000 2.021 182 L HA -0.233 4.108 4.340 0.002 0.000 0.215 182 L C 1.795 178.683 176.870 0.030 0.000 1.074 182 L CA 1.847 56.697 54.840 0.017 0.000 0.760 182 L CB -0.116 41.931 42.059 -0.020 0.000 0.889 182 L HN 0.542 nan 8.230 nan 0.000 0.433 183 K N -0.693 119.736 120.400 0.048 0.000 2.211 183 K HA -0.079 4.242 4.320 0.002 0.000 0.203 183 K C 1.792 178.416 176.600 0.041 0.000 1.050 183 K CA 0.996 57.302 56.287 0.031 0.000 0.945 183 K CB -0.498 32.016 32.500 0.024 0.000 0.732 183 K HN 0.439 nan 8.250 nan 0.000 0.451 184 N N 0.719 119.465 118.700 0.077 0.000 2.182 184 N HA -0.077 4.664 4.740 0.002 0.000 0.186 184 N C 1.710 177.278 175.510 0.097 0.000 1.036 184 N CA 1.790 54.885 53.050 0.074 0.000 0.850 184 N CB -0.103 38.437 38.487 0.088 0.000 1.010 184 N HN 0.223 nan 8.380 nan 0.000 0.432 185 S N -2.066 113.717 115.700 0.139 0.000 2.603 185 S HA 0.389 4.860 4.470 0.002 0.000 0.232 185 S C 1.139 175.810 174.600 0.119 0.000 1.016 185 S CA 0.333 58.646 58.200 0.188 0.000 0.976 185 S CB 0.920 64.302 63.200 0.303 0.000 0.921 185 S HN 0.431 nan 8.310 nan 0.000 0.516 186 G N 0.422 109.219 108.800 -0.006 0.000 2.137 186 G HA2 -0.229 3.732 3.960 0.002 0.000 0.237 186 G HA3 -0.229 3.732 3.960 0.002 0.000 0.237 186 G C -0.324 174.277 174.900 -0.498 0.000 1.002 186 G CA 0.263 45.226 45.100 -0.228 0.000 0.702 186 G HN 0.567 nan 8.290 nan 0.000 0.515 187 Y N -1.047 119.233 120.300 -0.032 0.000 2.553 187 Y HA 0.721 5.271 4.550 0.001 0.000 0.347 187 Y C -0.015 175.813 175.900 -0.119 0.000 1.019 187 Y CA -1.204 56.849 58.100 -0.078 0.000 1.032 187 Y CB 2.271 40.678 38.460 -0.089 0.000 1.284 187 Y HN 0.112 nan 8.280 nan 0.000 0.466 188 E N 0.758 120.964 120.200 0.009 0.000 2.275 188 E HA 0.714 5.065 4.350 0.002 0.000 0.270 188 E C -0.684 175.822 176.600 -0.157 0.000 0.882 188 E CA -0.296 56.046 56.400 -0.097 0.000 0.758 188 E CB 1.972 31.627 29.700 -0.074 0.000 1.195 188 E HN 0.920 nan 8.360 nan 0.000 0.419 189 G N 3.791 112.445 108.800 -0.244 0.000 2.465 189 G HA2 0.076 4.037 3.960 0.002 0.000 0.681 189 G HA3 0.076 4.037 3.960 0.002 0.000 0.681 189 G C -3.056 171.609 174.900 -0.391 0.000 1.340 189 G CA -0.532 44.431 45.100 -0.228 0.000 0.884 189 G HN 0.470 nan 8.290 nan 0.000 0.650 190 P HA 0.335 nan 4.420 nan 0.000 0.281 190 P C 0.449 177.660 177.300 -0.149 0.000 1.264 190 P CA -0.629 62.356 63.100 -0.192 0.000 0.824 190 P CB 1.025 32.734 31.700 0.015 0.000 1.092 191 W N 0.248 121.542 121.300 -0.010 0.000 2.863 191 W HA 0.199 4.860 4.660 0.001 0.000 0.258 191 W C 0.975 177.341 176.519 -0.256 0.000 1.298 191 W CA 0.800 58.148 57.345 0.005 0.000 1.451 191 W CB 0.292 29.789 29.460 0.062 0.000 1.107 191 W HN 0.504 nan 8.180 nan 0.000 0.641 192 G N -1.568 107.073 108.800 -0.265 0.000 2.570 192 G HA2 0.411 4.372 3.960 0.002 0.000 0.310 192 G HA3 0.411 4.372 3.960 0.002 0.000 0.310 192 G C -0.015 174.605 174.900 -0.466 0.000 1.266 192 G CA 0.085 44.638 45.100 -0.912 0.000 0.825 192 G HN -0.123 nan 8.290 nan 0.000 0.483 193 A N -1.018 121.640 122.820 -0.271 0.000 1.942 193 A HA 0.649 4.970 4.320 0.002 0.000 0.209 193 A C 1.686 179.285 177.584 0.025 0.000 1.214 193 A CA 1.754 53.806 52.037 0.025 0.000 0.686 193 A CB -0.306 18.767 19.000 0.122 0.000 0.871 193 A HN 1.859 nan 8.150 nan 0.000 0.460 194 A N 1.438 124.257 122.820 -0.002 0.000 3.094 194 A HA 0.368 4.689 4.320 0.002 0.000 0.288 194 A C 0.339 177.932 177.584 0.016 0.000 1.519 194 A CA -0.072 51.978 52.037 0.021 0.000 1.227 194 A CB -1.522 17.490 19.000 0.020 0.000 1.175 194 A HN 0.706 nan 8.150 nan 0.000 0.568 195 N N 0.263 118.983 118.700 0.033 0.000 2.362 195 N HA -0.045 4.696 4.740 0.002 0.000 0.204 195 N C 0.322 175.864 175.510 0.053 0.000 1.166 195 N CA 0.329 53.406 53.050 0.044 0.000 0.831 195 N CB 0.068 38.600 38.487 0.076 0.000 1.008 195 N HN 0.463 nan 8.380 nan 0.000 0.472 196 N N -0.529 118.203 118.700 0.054 0.000 2.307 196 N HA 0.080 4.821 4.740 0.002 0.000 0.248 196 N C -1.331 174.222 175.510 0.071 0.000 1.322 196 N CA -0.375 52.714 53.050 0.065 0.000 0.861 196 N CB 0.433 38.965 38.487 0.074 0.000 1.303 196 N HN -0.009 nan 8.380 nan 0.000 0.498 197 V N 0.865 120.819 119.914 0.067 0.000 2.656 197 V HA 0.462 4.583 4.120 0.002 0.000 0.307 197 V C -1.018 175.132 176.094 0.094 0.000 1.051 197 V CA -0.992 61.365 62.300 0.096 0.000 0.893 197 V CB 1.844 33.721 31.823 0.089 0.000 0.999 197 V HN 0.148 nan 8.190 nan 0.000 0.426 198 F N 4.808 124.753 119.950 -0.008 0.000 2.413 198 F HA 0.594 5.122 4.527 0.001 0.000 0.359 198 F C 0.649 176.552 175.800 0.171 0.000 1.122 198 F CA 0.451 58.423 58.000 -0.046 0.000 1.160 198 F CB 0.640 39.490 39.000 -0.250 0.000 1.146 198 F HN 0.763 nan 8.300 nan 0.000 0.514 199 T N 0.907 115.431 114.554 -0.050 0.000 2.778 199 T HA 0.245 4.596 4.350 0.002 0.000 0.293 199 T C 0.231 174.983 174.700 0.086 0.000 1.144 199 T CA -0.670 61.544 62.100 0.191 0.000 1.010 199 T CB 1.158 70.082 68.868 0.093 0.000 1.325 199 T HN 0.608 nan 8.240 nan 0.000 0.515 200 N N -0.569 118.211 118.700 0.134 0.000 2.362 200 N HA 0.056 4.797 4.740 0.002 0.000 0.204 200 N C 1.195 176.678 175.510 -0.044 0.000 1.166 200 N CA -0.253 52.797 53.050 0.001 0.000 0.831 200 N CB 0.109 38.665 38.487 0.115 0.000 1.008 200 N HN 0.718 nan 8.380 nan 0.000 0.472 201 E N 0.835 120.986 120.200 -0.082 0.000 2.130 201 E HA -0.281 4.070 4.350 0.002 0.000 0.196 201 E C 1.256 177.794 176.600 -0.103 0.000 0.998 201 E CA 1.210 57.565 56.400 -0.075 0.000 0.806 201 E CB -0.159 29.487 29.700 -0.089 0.000 0.738 201 E HN 0.583 nan 8.360 nan 0.000 0.459 202 F N 0.252 119.945 119.950 -0.429 0.000 2.091 202 F HA -0.308 4.220 4.527 0.001 0.000 0.299 202 F C 1.676 177.216 175.800 -0.434 0.000 1.103 202 F CA 1.937 59.624 58.000 -0.522 0.000 1.228 202 F CB -0.453 38.064 39.000 -0.805 0.000 0.984 202 F HN 0.102 nan 8.300 nan 0.000 0.477 203 Y N 0.062 120.307 120.300 -0.091 0.000 2.200 203 Y HA -0.171 4.380 4.550 0.002 0.000 0.290 203 Y C 2.339 178.167 175.900 -0.119 0.000 1.137 203 Y CA 1.279 59.288 58.100 -0.152 0.000 1.163 203 Y CB -0.799 37.613 38.460 -0.079 0.000 0.988 203 Y HN 0.064 nan 8.280 nan 0.000 0.518 204 L N -0.131 121.124 121.223 0.053 0.000 2.046 204 L HA -0.241 4.100 4.340 0.002 0.000 0.208 204 L C 2.028 178.933 176.870 0.057 0.000 1.077 204 L CA 1.213 56.082 54.840 0.048 0.000 0.747 204 L CB -0.556 41.527 42.059 0.041 0.000 0.896 204 L HN 0.238 nan 8.230 nan 0.000 0.432 205 N N 0.074 118.802 118.700 0.046 0.000 2.120 205 N HA -0.166 4.575 4.740 0.002 0.000 0.188 205 N C 1.928 177.660 175.510 0.370 0.000 1.024 205 N CA 1.126 54.294 53.050 0.196 0.000 0.852 205 N CB -0.405 38.203 38.487 0.201 0.000 1.003 205 N HN 0.232 nan 8.380 nan 0.000 0.424 206 L N 0.501 121.769 121.223 0.075 0.000 2.012 206 L HA -0.162 4.179 4.340 0.002 0.000 0.210 206 L C 2.032 179.012 176.870 0.182 0.000 1.073 206 L CA 1.179 56.021 54.840 0.003 0.000 0.748 206 L CB -0.292 41.530 42.059 -0.395 0.000 0.891 206 L HN 0.187 nan 8.230 nan 0.000 0.431 207 L N -1.102 120.174 121.223 0.088 0.000 2.095 207 L HA -0.165 4.176 4.340 0.002 0.000 0.204 207 L C 1.863 178.794 176.870 0.103 0.000 1.080 207 L CA 1.496 56.380 54.840 0.073 0.000 0.759 207 L CB -0.500 41.578 42.059 0.031 0.000 0.914 207 L HN 0.366 nan 8.230 nan 0.000 0.439 208 N N -1.300 117.458 118.700 0.097 0.000 2.415 208 N HA -0.019 4.722 4.740 0.002 0.000 0.176 208 N C 0.313 175.805 175.510 -0.029 0.000 1.042 208 N CA 0.021 53.095 53.050 0.040 0.000 0.902 208 N CB 0.392 38.897 38.487 0.030 0.000 0.986 208 N HN 0.237 nan 8.380 nan 0.000 0.447 209 E N 1.062 121.208 120.200 -0.090 0.000 2.314 209 E HA 0.051 4.402 4.350 0.002 0.000 0.262 209 E C -0.851 175.444 176.600 -0.508 0.000 1.093 209 E CA -0.098 56.012 56.400 -0.484 0.000 0.908 209 E CB 0.917 29.958 29.700 -1.100 0.000 1.091 209 E HN 0.031 nan 8.360 nan 0.000 0.425 210 D N 1.480 121.588 120.400 -0.487 0.000 2.485 210 D HA 0.145 4.786 4.640 0.002 0.000 0.221 210 D C -1.176 174.976 176.300 -0.246 0.000 1.112 210 D CA -0.467 53.397 54.000 -0.228 0.000 0.911 210 D CB -0.120 40.599 40.800 -0.134 0.000 1.019 210 D HN 0.180 nan 8.370 nan 0.000 0.516 211 W N 4.061 125.441 121.300 0.133 0.000 2.316 211 W HA 0.371 5.032 4.660 0.002 0.000 0.311 211 W C 0.558 177.257 176.519 0.299 0.000 1.217 211 W CA -0.825 56.646 57.345 0.210 0.000 1.199 211 W CB 0.982 30.560 29.460 0.196 0.000 1.202 211 W HN -0.090 nan 8.180 nan 0.000 0.528 212 K N 3.991 124.679 120.400 0.480 0.000 2.376 212 K HA 0.372 4.693 4.320 0.002 0.000 0.257 212 K C -1.070 175.529 176.600 -0.001 0.000 0.939 212 K CA -1.373 55.061 56.287 0.245 0.000 0.809 212 K CB 2.313 34.866 32.500 0.089 0.000 1.121 212 K HN 0.378 nan 8.250 nan 0.000 0.425 213 L N 3.037 124.003 121.223 -0.429 0.000 2.410 213 L HA 0.148 4.489 4.340 0.002 0.000 0.273 213 L C -0.270 176.349 176.870 -0.417 0.000 1.152 213 L CA 0.980 55.277 54.840 -0.905 0.000 0.855 213 L CB 0.127 41.444 42.059 -1.236 0.000 1.129 213 L HN 0.595 nan 8.230 nan 0.000 0.463 214 E N 3.666 123.654 120.200 -0.354 0.000 2.433 214 E HA 0.408 4.759 4.350 0.002 0.000 0.278 214 E C -1.351 175.139 176.600 -0.183 0.000 0.976 214 E CA -1.146 55.132 56.400 -0.205 0.000 0.793 214 E CB 1.641 31.267 29.700 -0.124 0.000 1.311 214 E HN 0.386 nan 8.360 nan 0.000 0.460 215 K N 1.390 121.707 120.400 -0.137 0.000 2.130 215 K HA 0.249 4.570 4.320 0.002 0.000 0.268 215 K C -0.200 176.338 176.600 -0.103 0.000 0.983 215 K CA -0.551 55.664 56.287 -0.120 0.000 0.893 215 K CB 0.704 33.140 32.500 -0.105 0.000 1.066 215 K HN 0.451 nan 8.250 nan 0.000 0.450 216 N N 0.308 118.940 118.700 -0.113 0.000 2.538 216 N HA 0.110 4.851 4.740 0.002 0.000 0.292 216 N C -0.022 175.425 175.510 -0.104 0.000 1.262 216 N CA -0.483 52.505 53.050 -0.104 0.000 0.976 216 N CB 0.407 38.828 38.487 -0.111 0.000 1.161 216 N HN 0.340 nan 8.380 nan 0.000 0.598 217 D N -1.000 119.346 120.400 -0.091 0.000 2.351 217 D HA -0.059 4.582 4.640 0.002 0.000 0.216 217 D C 0.830 177.075 176.300 -0.092 0.000 0.968 217 D CA 1.060 55.013 54.000 -0.079 0.000 0.899 217 D CB -0.268 40.494 40.800 -0.062 0.000 0.907 217 D HN 0.682 nan 8.370 nan 0.000 0.514 218 A N 0.350 123.093 122.820 -0.128 0.000 2.308 218 A HA 0.091 4.412 4.320 0.002 0.000 0.217 218 A C 0.839 178.337 177.584 -0.144 0.000 1.216 218 A CA 0.114 52.069 52.037 -0.138 0.000 0.864 218 A CB -0.282 18.611 19.000 -0.177 0.000 0.902 218 A HN 0.159 nan 8.150 nan 0.000 0.499 219 N N -0.396 118.223 118.700 -0.135 0.000 2.815 219 N HA -0.130 4.611 4.740 0.002 0.000 0.249 219 N C -1.153 174.273 175.510 -0.140 0.000 1.114 219 N CA 0.857 53.837 53.050 -0.118 0.000 0.717 219 N CB -1.562 36.872 38.487 -0.089 0.000 1.074 219 N HN 0.538 nan 8.380 nan 0.000 0.555 220 N N 0.663 119.243 118.700 -0.199 0.000 2.384 220 N HA 0.275 5.016 4.740 0.002 0.000 0.301 220 N C -0.726 174.695 175.510 -0.149 0.000 1.133 220 N CA -0.395 52.522 53.050 -0.222 0.000 0.853 220 N CB 0.979 39.163 38.487 -0.505 0.000 1.241 220 N HN 0.226 nan 8.380 nan 0.000 0.502 221 E N 1.004 121.160 120.200 -0.073 0.000 2.283 221 E HA 0.183 4.534 4.350 0.002 0.000 0.278 221 E C -0.283 176.327 176.600 0.016 0.000 1.027 221 E CA -0.360 55.986 56.400 -0.089 0.000 0.843 221 E CB 1.125 30.742 29.700 -0.137 0.000 1.062 221 E HN 0.474 nan 8.360 nan 0.000 0.401 222 Q N 1.572 121.316 119.800 -0.094 0.000 2.416 222 Q HA 0.378 4.719 4.340 0.002 0.000 0.281 222 Q C -1.449 174.415 176.000 -0.227 0.000 1.067 222 Q CA -1.030 54.756 55.803 -0.028 0.000 0.809 222 Q CB 1.024 29.851 28.738 0.148 0.000 1.418 222 Q HN 0.415 nan 8.270 nan 0.000 0.411 223 W N 1.724 122.982 121.300 -0.069 0.000 2.335 223 W HA 0.371 5.032 4.660 0.001 0.000 0.306 223 W C -0.655 175.978 176.519 0.191 0.000 1.216 223 W CA 0.183 57.492 57.345 -0.060 0.000 1.237 223 W CB 1.052 30.298 29.460 -0.357 0.000 1.243 223 W HN 0.460 nan 8.180 nan 0.000 0.493 224 D N 1.717 122.369 120.400 0.420 0.000 2.256 224 D HA 0.327 4.968 4.640 0.002 0.000 0.246 224 D C -0.391 176.086 176.300 0.294 0.000 1.042 224 D CA -0.425 53.772 54.000 0.328 0.000 0.841 224 D CB 2.035 42.900 40.800 0.109 0.000 1.223 224 D HN 0.193 nan 8.370 nan 0.000 0.470 225 S N -0.171 115.575 115.700 0.076 0.000 2.607 225 S HA 0.334 4.805 4.470 0.002 0.000 0.303 225 S C 1.010 175.451 174.600 -0.265 0.000 1.086 225 S CA -0.608 57.396 58.200 -0.327 0.000 0.995 225 S CB 1.768 64.426 63.200 -0.902 0.000 1.084 225 S HN 0.227 nan 8.310 nan 0.000 0.507 226 K N 1.151 121.379 120.400 -0.288 0.000 2.288 226 K HA 0.087 4.408 4.320 0.002 0.000 0.201 226 K C 1.685 178.111 176.600 -0.291 0.000 1.048 226 K CA 1.318 57.470 56.287 -0.226 0.000 0.956 226 K CB -1.593 30.802 32.500 -0.175 0.000 0.746 226 K HN 0.584 nan 8.250 nan 0.000 0.461 227 S N 0.239 115.668 115.700 -0.451 0.000 2.555 227 S HA 0.239 4.710 4.470 0.002 0.000 0.230 227 S C 1.512 175.704 174.600 -0.680 0.000 0.978 227 S CA 0.669 58.501 58.200 -0.614 0.000 0.934 227 S CB -0.306 62.346 63.200 -0.914 0.000 0.766 227 S HN 1.013 nan 8.310 nan 0.000 0.533 228 G N 0.269 108.781 108.800 -0.480 0.000 2.131 228 G HA2 -0.238 3.723 3.960 0.002 0.000 0.223 228 G HA3 -0.238 3.723 3.960 0.002 0.000 0.223 228 G C -0.077 174.738 174.900 -0.142 0.000 0.990 228 G CA -0.257 44.682 45.100 -0.267 0.000 0.671 228 G HN 0.557 nan 8.290 nan 0.000 0.521 229 Y N -0.686 119.618 120.300 0.006 0.000 2.480 229 Y HA 0.753 5.304 4.550 0.001 0.000 0.323 229 Y C 0.674 176.717 175.900 0.239 0.000 1.267 229 Y CA -0.947 57.219 58.100 0.109 0.000 1.336 229 Y CB 1.089 39.677 38.460 0.212 0.000 1.361 229 Y HN 0.334 nan 8.280 nan 0.000 0.518 230 M N 0.618 120.467 119.600 0.414 0.000 2.593 230 M HA 0.681 5.162 4.480 0.002 0.000 0.290 230 M C -1.702 174.643 176.300 0.075 0.000 1.244 230 M CA -1.001 54.457 55.300 0.262 0.000 0.857 230 M CB 2.226 34.831 32.600 0.009 0.000 1.738 230 M HN 0.356 nan 8.290 nan 0.000 0.461 231 M N 2.583 122.172 119.600 -0.018 0.000 2.326 231 M HA 0.547 5.028 4.480 0.002 0.000 0.292 231 M C -1.353 174.993 176.300 0.077 0.000 1.081 231 M CA -0.398 54.865 55.300 -0.062 0.000 0.919 231 M CB 2.108 34.419 32.600 -0.480 0.000 1.634 231 M HN 0.905 nan 8.290 nan 0.000 0.451 232 L N 3.407 124.702 121.223 0.121 0.000 2.466 232 L HA 0.215 4.556 4.340 0.002 0.000 0.257 232 L C -1.282 175.709 176.870 0.202 0.000 1.189 232 L CA -1.446 53.408 54.840 0.022 0.000 0.813 232 L CB 0.083 42.096 42.059 -0.076 0.000 1.118 232 L HN 0.432 nan 8.230 nan 0.000 0.471 233 P HA -0.196 nan 4.420 nan 0.000 0.215 233 P C 1.515 178.964 177.300 0.249 0.000 1.157 233 P CA 1.806 65.098 63.100 0.320 0.000 0.874 233 P CB -0.051 31.783 31.700 0.223 0.000 0.790 234 T N -3.726 110.933 114.554 0.175 0.000 2.833 234 T HA -0.153 4.198 4.350 0.002 0.000 0.269 234 T C 1.439 176.240 174.700 0.169 0.000 1.054 234 T CA 1.404 63.612 62.100 0.181 0.000 1.135 234 T CB -1.018 67.956 68.868 0.176 0.000 0.869 234 T HN 0.058 nan 8.240 nan 0.000 0.466 235 D N 0.265 120.785 120.400 0.201 0.000 2.097 235 D HA -0.052 4.589 4.640 0.002 0.000 0.197 235 D C 1.771 178.072 176.300 0.002 0.000 0.984 235 D CA 1.072 55.201 54.000 0.216 0.000 0.826 235 D CB -0.584 40.422 40.800 0.343 0.000 0.973 235 D HN 0.482 nan 8.370 nan 0.000 0.460 236 Y N 1.891 122.076 120.300 -0.192 0.000 2.256 236 Y HA -0.275 4.276 4.550 0.001 0.000 0.288 236 Y C 2.561 178.319 175.900 -0.237 0.000 1.155 236 Y CA 1.823 59.666 58.100 -0.429 0.000 1.203 236 Y CB -0.025 37.996 38.460 -0.731 0.000 0.980 236 Y HN -0.038 nan 8.280 nan 0.000 0.530 237 S N -0.174 115.525 115.700 -0.001 0.000 2.469 237 S HA -0.186 4.284 4.470 0.002 0.000 0.238 237 S C 1.773 176.382 174.600 0.015 0.000 0.998 237 S CA 1.271 59.496 58.200 0.042 0.000 0.957 237 S CB -0.870 62.436 63.200 0.175 0.000 0.764 237 S HN 0.570 nan 8.310 nan 0.000 0.514 238 L N 1.118 122.300 121.223 -0.069 0.000 2.275 238 L HA 0.044 4.385 4.340 0.002 0.000 0.215 238 L C 2.341 179.178 176.870 -0.055 0.000 1.119 238 L CA 1.359 56.175 54.840 -0.041 0.000 0.790 238 L CB -0.701 41.311 42.059 -0.079 0.000 0.919 238 L HN 0.561 nan 8.230 nan 0.000 0.443 239 I N -4.412 116.001 120.570 -0.261 0.000 3.860 239 I HA -0.012 4.159 4.170 0.002 0.000 0.319 239 I C 1.797 177.767 176.117 -0.244 0.000 1.279 239 I CA 0.258 61.389 61.300 -0.282 0.000 1.220 239 I CB -0.109 37.644 38.000 -0.412 0.000 1.027 239 I HN 0.202 nan 8.210 nan 0.000 0.428 240 Q N 1.254 120.933 119.800 -0.201 0.000 2.269 240 Q HA 0.071 4.412 4.340 0.002 0.000 0.201 240 Q C 0.470 176.459 176.000 -0.019 0.000 0.946 240 Q CA 0.540 56.285 55.803 -0.097 0.000 0.877 240 Q CB 0.259 28.972 28.738 -0.041 0.000 0.963 240 Q HN 0.507 nan 8.270 nan 0.000 0.472 241 D N 0.668 121.083 120.400 0.026 0.000 2.232 241 D HA 0.067 4.708 4.640 0.002 0.000 0.242 241 D C -1.875 174.413 176.300 -0.020 0.000 1.093 241 D CA -2.214 51.786 54.000 0.002 0.000 0.845 241 D CB 1.811 42.606 40.800 -0.009 0.000 1.124 241 D HN -0.129 nan 8.370 nan 0.000 0.467 242 P HA -0.100 nan 4.420 nan 0.000 0.217 242 P C 0.951 178.217 177.300 -0.057 0.000 1.150 242 P CA 1.147 64.218 63.100 -0.049 0.000 0.832 242 P CB 0.578 32.249 31.700 -0.048 0.000 0.787 243 K N -0.846 119.490 120.400 -0.108 0.000 2.025 243 K HA -0.118 4.203 4.320 0.002 0.000 0.207 243 K C 2.418 179.002 176.600 -0.027 0.000 1.049 243 K CA 1.355 57.575 56.287 -0.111 0.000 0.933 243 K CB -0.811 31.570 32.500 -0.199 0.000 0.714 243 K HN 0.203 nan 8.250 nan 0.000 0.438 244 Y N 0.334 120.616 120.300 -0.031 0.000 2.181 244 Y HA -0.234 4.317 4.550 0.002 0.000 0.288 244 Y C 2.216 178.079 175.900 -0.062 0.000 1.146 244 Y CA 0.378 58.459 58.100 -0.032 0.000 1.164 244 Y CB -0.124 38.332 38.460 -0.006 0.000 0.982 244 Y HN 0.044 nan 8.280 nan 0.000 0.515 245 L N 0.431 121.706 121.223 0.086 0.000 2.083 245 L HA -0.216 4.125 4.340 0.002 0.000 0.209 245 L C 2.391 179.236 176.870 -0.042 0.000 1.083 245 L CA 2.168 57.007 54.840 -0.002 0.000 0.752 245 L CB -0.881 41.158 42.059 -0.032 0.000 0.899 245 L HN 0.184 nan 8.230 nan 0.000 0.433 246 S N -0.755 114.916 115.700 -0.047 0.000 2.402 246 S HA -0.119 4.352 4.470 0.002 0.000 0.229 246 S C 1.981 176.492 174.600 -0.148 0.000 1.021 246 S CA 1.418 59.568 58.200 -0.083 0.000 0.974 246 S CB -0.950 62.207 63.200 -0.071 0.000 0.800 246 S HN 0.561 nan 8.310 nan 0.000 0.484 247 I N 1.490 121.967 120.570 -0.156 0.000 2.286 247 I HA -0.080 4.091 4.170 0.002 0.000 0.245 247 I C 2.388 178.219 176.117 -0.477 0.000 1.104 247 I CA 0.577 61.663 61.300 -0.357 0.000 1.397 247 I CB -0.660 37.188 38.000 -0.255 0.000 1.072 247 I HN 0.141 nan 8.210 nan 0.000 0.417 248 V N 1.473 121.262 119.914 -0.207 0.000 2.278 248 V HA -0.353 3.768 4.120 0.002 0.000 0.251 248 V C 2.500 178.479 176.094 -0.191 0.000 1.062 248 V CA 2.086 64.309 62.300 -0.127 0.000 1.038 248 V CB -0.816 31.027 31.823 0.034 0.000 0.646 248 V HN 0.423 nan 8.190 nan 0.000 0.447 249 K N -0.372 119.938 120.400 -0.151 0.000 2.103 249 K HA -0.251 4.070 4.320 0.002 0.000 0.207 249 K C 2.231 178.744 176.600 -0.145 0.000 1.048 249 K CA 1.785 58.005 56.287 -0.113 0.000 0.930 249 K CB -0.226 32.222 32.500 -0.087 0.000 0.716 249 K HN 0.562 nan 8.250 nan 0.000 0.444 250 E N 0.229 120.278 120.200 -0.251 0.000 2.110 250 E HA -0.181 4.170 4.350 0.002 0.000 0.193 250 E C 1.678 178.195 176.600 -0.138 0.000 0.988 250 E CA 1.180 57.441 56.400 -0.232 0.000 0.804 250 E CB -0.004 29.480 29.700 -0.360 0.000 0.745 250 E HN 0.449 nan 8.360 nan 0.000 0.458 251 Y N -0.458 119.673 120.300 -0.281 0.000 2.263 251 Y HA -0.088 4.463 4.550 0.002 0.000 0.292 251 Y C 2.401 178.155 175.900 -0.243 0.000 1.130 251 Y CA 0.151 58.000 58.100 -0.418 0.000 1.179 251 Y CB 0.028 37.743 38.460 -1.242 0.000 0.998 251 Y HN 0.162 nan 8.280 nan 0.000 0.532 252 A N 0.371 123.175 122.820 -0.027 0.000 1.972 252 A HA -0.191 4.130 4.320 0.002 0.000 0.219 252 A C 1.916 179.520 177.584 0.034 0.000 1.169 252 A CA 1.660 53.731 52.037 0.057 0.000 0.635 252 A CB -0.502 18.529 19.000 0.052 0.000 0.810 252 A HN 0.428 nan 8.150 nan 0.000 0.446 253 N N -0.695 118.011 118.700 0.010 0.000 2.376 253 N HA -0.052 4.689 4.740 0.002 0.000 0.177 253 N C -0.608 174.918 175.510 0.026 0.000 1.024 253 N CA 0.875 53.932 53.050 0.011 0.000 0.893 253 N CB 0.222 38.702 38.487 -0.011 0.000 0.980 253 N HN 0.423 nan 8.380 nan 0.000 0.439 254 D N -0.041 120.394 120.400 0.058 0.000 2.323 254 D HA 0.055 4.696 4.640 0.002 0.000 0.242 254 D C 0.576 176.939 176.300 0.106 0.000 1.347 254 D CA -0.286 53.754 54.000 0.066 0.000 0.988 254 D CB 0.984 41.826 40.800 0.070 0.000 1.314 254 D HN -0.070 nan 8.370 nan 0.000 0.564 255 Q N 2.481 122.297 119.800 0.025 0.000 2.170 255 Q HA -0.199 4.142 4.340 0.002 0.000 0.203 255 Q C 0.864 176.773 176.000 -0.152 0.000 0.976 255 Q CA 1.897 57.680 55.803 -0.033 0.000 0.858 255 Q CB 0.240 28.854 28.738 -0.207 0.000 0.907 255 Q HN 0.484 nan 8.270 nan 0.000 0.433 256 D N 0.117 120.446 120.400 -0.119 0.000 2.097 256 D HA -0.208 4.433 4.640 0.002 0.000 0.195 256 D C 1.792 178.136 176.300 0.074 0.000 0.989 256 D CA 1.505 55.464 54.000 -0.069 0.000 0.827 256 D CB -0.059 40.714 40.800 -0.044 0.000 0.966 256 D HN 0.075 nan 8.370 nan 0.000 0.456 257 K N -0.230 120.245 120.400 0.125 0.000 2.032 257 K HA -0.164 4.157 4.320 0.002 0.000 0.209 257 K C 2.037 178.777 176.600 0.234 0.000 1.048 257 K CA 1.364 57.771 56.287 0.201 0.000 0.927 257 K CB -1.190 31.456 32.500 0.245 0.000 0.712 257 K HN 0.270 nan 8.250 nan 0.000 0.441 258 F N 0.249 120.215 119.950 0.027 0.000 2.095 258 F HA -0.135 4.393 4.527 0.001 0.000 0.298 258 F C 1.778 177.630 175.800 0.085 0.000 1.104 258 F CA 1.577 59.364 58.000 -0.354 0.000 1.232 258 F CB -0.777 37.993 39.000 -0.383 0.000 0.987 258 F HN 0.097 nan 8.300 nan 0.000 0.475 259 F N 0.601 120.327 119.950 -0.374 0.000 2.134 259 F HA -0.226 4.302 4.527 0.001 0.000 0.299 259 F C 2.458 178.144 175.800 -0.190 0.000 1.097 259 F CA 1.319 59.098 58.000 -0.370 0.000 1.264 259 F CB -0.345 38.569 39.000 -0.143 0.000 1.001 259 F HN -0.063 nan 8.300 nan 0.000 0.479 260 K N 0.115 120.578 120.400 0.105 0.000 2.026 260 K HA -0.184 4.137 4.320 0.002 0.000 0.208 260 K C 1.511 178.138 176.600 0.045 0.000 1.048 260 K CA 1.787 58.116 56.287 0.070 0.000 0.929 260 K CB -0.225 32.326 32.500 0.084 0.000 0.713 260 K HN 0.102 nan 8.250 nan 0.000 0.439 261 D N 0.141 120.576 120.400 0.057 0.000 2.117 261 D HA -0.149 4.492 4.640 0.002 0.000 0.198 261 D C 1.591 177.908 176.300 0.028 0.000 0.982 261 D CA 0.809 54.857 54.000 0.080 0.000 0.828 261 D CB -0.219 40.705 40.800 0.207 0.000 0.967 261 D HN 0.064 nan 8.370 nan 0.000 0.464 262 F N 1.155 120.975 119.950 -0.216 0.000 2.095 262 F HA -0.236 4.292 4.527 0.002 0.000 0.298 262 F C 2.555 178.287 175.800 -0.112 0.000 1.104 262 F CA 1.603 59.468 58.000 -0.225 0.000 1.232 262 F CB -0.371 38.314 39.000 -0.525 0.000 0.987 262 F HN -0.127 nan 8.300 nan 0.000 0.475 263 S N 0.038 115.745 115.700 0.012 0.000 2.359 263 S HA -0.283 4.188 4.470 0.002 0.000 0.223 263 S C 2.128 176.703 174.600 -0.041 0.000 1.039 263 S CA 2.028 60.228 58.200 0.000 0.000 1.042 263 S CB -0.400 62.801 63.200 0.001 0.000 0.915 263 S HN 0.484 nan 8.310 nan 0.000 0.439 264 K N 0.728 121.104 120.400 -0.039 0.000 2.026 264 K HA 0.011 4.332 4.320 0.002 0.000 0.208 264 K C 2.442 179.004 176.600 -0.063 0.000 1.048 264 K CA 1.253 57.517 56.287 -0.039 0.000 0.929 264 K CB -0.432 32.059 32.500 -0.015 0.000 0.713 264 K HN 0.448 nan 8.250 nan 0.000 0.439 265 A N 0.674 123.440 122.820 -0.090 0.000 1.933 265 A HA -0.155 4.166 4.320 0.002 0.000 0.218 265 A C 2.006 179.525 177.584 -0.109 0.000 1.175 265 A CA 1.101 53.080 52.037 -0.097 0.000 0.628 265 A CB -0.678 18.256 19.000 -0.109 0.000 0.814 265 A HN 0.350 nan 8.150 nan 0.000 0.444 266 F N 0.268 119.948 119.950 -0.450 0.000 2.113 266 F HA -0.143 4.385 4.527 0.002 0.000 0.297 266 F C 2.377 178.078 175.800 -0.165 0.000 1.103 266 F CA 1.879 59.624 58.000 -0.424 0.000 1.248 266 F CB -0.016 38.553 39.000 -0.718 0.000 0.999 266 F HN 0.406 nan 8.300 nan 0.000 0.475 267 E N 0.662 120.790 120.200 -0.121 0.000 2.058 267 E HA -0.322 4.028 4.350 0.002 0.000 0.194 267 E C 2.267 178.772 176.600 -0.158 0.000 0.997 267 E CA 1.616 57.927 56.400 -0.149 0.000 0.801 267 E CB -0.234 29.415 29.700 -0.086 0.000 0.746 267 E HN 0.384 nan 8.360 nan 0.000 0.450 268 K N 0.398 120.728 120.400 -0.117 0.000 2.032 268 K HA -0.218 4.103 4.320 0.002 0.000 0.209 268 K C 2.348 178.870 176.600 -0.130 0.000 1.048 268 K CA 1.497 57.721 56.287 -0.104 0.000 0.927 268 K CB -0.305 32.159 32.500 -0.061 0.000 0.712 268 K HN 0.204 nan 8.250 nan 0.000 0.441 269 L N 1.292 122.453 121.223 -0.104 0.000 2.042 269 L HA -0.161 4.180 4.340 0.002 0.000 0.210 269 L C 1.905 178.687 176.870 -0.146 0.000 1.076 269 L CA 1.644 56.447 54.840 -0.062 0.000 0.749 269 L CB -0.216 41.868 42.059 0.042 0.000 0.893 269 L HN 0.252 nan 8.230 nan 0.000 0.432 270 L N -1.089 120.000 121.223 -0.223 0.000 2.313 270 L HA -0.055 4.285 4.340 0.002 0.000 0.214 270 L C 1.912 178.696 176.870 -0.143 0.000 1.119 270 L CA 0.791 55.515 54.840 -0.193 0.000 0.809 270 L CB -0.321 41.588 42.059 -0.249 0.000 0.933 270 L HN 0.364 nan 8.230 nan 0.000 0.449 271 E N -0.960 119.146 120.200 -0.157 0.000 2.481 271 E HA 0.056 4.407 4.350 0.002 0.000 0.198 271 E C -0.020 176.421 176.600 -0.266 0.000 1.027 271 E CA -0.387 55.956 56.400 -0.096 0.000 0.900 271 E CB 0.401 30.119 29.700 0.031 0.000 0.993 271 E HN 0.314 nan 8.360 nan 0.000 0.482 272 N N 0.773 119.206 118.700 -0.446 0.000 2.412 272 N HA -0.018 4.723 4.740 0.002 0.000 0.254 272 N C 0.935 175.749 175.510 -1.160 0.000 1.232 272 N CA 1.421 53.901 53.050 -0.951 0.000 0.880 272 N CB 1.039 38.717 38.487 -1.347 0.000 1.076 272 N HN 0.335 nan 8.380 nan 0.000 0.458 273 G N 1.139 109.293 108.800 -1.076 0.000 2.176 273 G HA2 -0.247 3.714 3.960 0.002 0.000 0.253 273 G HA3 -0.247 3.714 3.960 0.002 0.000 0.253 273 G C 0.012 174.786 174.900 -0.210 0.000 0.979 273 G CA -0.032 44.823 45.100 -0.408 0.000 0.641 273 G HN 0.543 nan 8.290 nan 0.000 0.530 274 I N 1.225 121.580 120.570 -0.359 0.000 2.474 274 I HA 0.478 4.649 4.170 0.002 0.000 0.294 274 I C 0.030 175.791 176.117 -0.593 0.000 1.005 274 I CA -0.836 60.168 61.300 -0.493 0.000 1.113 274 I CB 2.182 39.815 38.000 -0.612 0.000 1.289 274 I HN -0.033 nan 8.210 nan 0.000 0.436 275 T N 5.522 119.741 114.554 -0.559 0.000 2.767 275 T HA 0.483 4.834 4.350 0.002 0.000 0.284 275 T C -0.594 173.795 174.700 -0.517 0.000 0.973 275 T CA -0.203 61.651 62.100 -0.411 0.000 0.996 275 T CB 0.286 69.018 68.868 -0.227 0.000 0.927 275 T HN 0.119 nan 8.240 nan 0.000 0.456 276 F N 4.925 124.827 119.950 -0.081 0.000 2.332 276 F HA 0.367 4.895 4.527 0.002 0.000 0.368 276 F C -1.588 174.171 175.800 -0.068 0.000 1.110 276 F CA -2.615 55.334 58.000 -0.085 0.000 1.087 276 F CB 0.486 39.411 39.000 -0.125 0.000 1.235 276 F HN 0.346 nan 8.300 nan 0.000 0.470 277 P HA 0.007 nan 4.420 nan 0.000 0.269 277 P C 0.854 178.183 177.300 0.048 0.000 1.217 277 P CA -0.222 62.907 63.100 0.049 0.000 0.783 277 P CB 0.623 32.345 31.700 0.038 0.000 0.898 278 K N 0.498 120.911 120.400 0.021 0.000 2.280 278 K HA -0.135 4.186 4.320 0.002 0.000 0.202 278 K C 0.961 177.559 176.600 -0.002 0.000 1.047 278 K CA 1.872 58.162 56.287 0.005 0.000 0.942 278 K CB -1.323 31.176 32.500 -0.002 0.000 0.739 278 K HN 0.717 nan 8.250 nan 0.000 0.457 279 D N -0.079 120.325 120.400 0.008 0.000 2.350 279 D HA 0.151 4.792 4.640 0.002 0.000 0.213 279 D C 0.671 176.973 176.300 0.003 0.000 1.031 279 D CA 0.398 54.401 54.000 0.005 0.000 0.861 279 D CB -0.129 40.679 40.800 0.013 0.000 0.926 279 D HN 0.524 nan 8.370 nan 0.000 0.520 280 A N 2.453 125.277 122.820 0.006 0.000 2.531 280 A HA 0.297 4.618 4.320 0.002 0.000 0.236 280 A C -1.844 175.688 177.584 -0.088 0.000 1.062 280 A CA -0.792 51.237 52.037 -0.012 0.000 0.760 280 A CB -0.342 18.679 19.000 0.034 0.000 0.995 280 A HN 0.168 nan 8.150 nan 0.000 0.501 281 P HA 0.135 nan 4.420 nan 0.000 0.269 281 P C -0.010 177.090 177.300 -0.333 0.000 1.209 281 P CA -0.126 62.875 63.100 -0.165 0.000 0.776 281 P CB 0.393 32.011 31.700 -0.135 0.000 0.876 282 S N 2.624 118.152 115.700 -0.286 0.000 2.589 282 S HA 0.280 4.751 4.470 0.002 0.000 0.265 282 S C -2.254 172.024 174.600 -0.537 0.000 1.342 282 S CA -1.115 56.879 58.200 -0.343 0.000 1.005 282 S CB -1.191 61.873 63.200 -0.227 0.000 0.909 282 S HN 0.375 nan 8.310 nan 0.000 0.555 283 P HA 0.179 nan 4.420 nan 0.000 0.265 283 P C -0.820 176.247 177.300 -0.390 0.000 1.193 283 P CA 0.063 62.839 63.100 -0.541 0.000 0.765 283 P CB 0.030 31.499 31.700 -0.384 0.000 0.823 284 F N 2.122 121.924 119.950 -0.247 0.000 2.389 284 F HA 0.385 4.913 4.527 0.002 0.000 0.337 284 F C 0.992 176.506 175.800 -0.477 0.000 1.112 284 F CA -0.666 57.107 58.000 -0.379 0.000 1.192 284 F CB 0.570 39.335 39.000 -0.391 0.000 1.185 284 F HN 0.086 nan 8.300 nan 0.000 0.552 285 I N 3.275 123.677 120.570 -0.281 0.000 2.390 285 I HA 0.228 4.399 4.170 0.002 0.000 0.283 285 I C -0.804 175.158 176.117 -0.259 0.000 1.016 285 I CA -0.294 60.859 61.300 -0.244 0.000 1.151 285 I CB 0.463 38.387 38.000 -0.126 0.000 1.293 285 I HN 0.314 nan 8.210 nan 0.000 0.458 286 F N 5.654 125.632 119.950 0.047 0.000 2.418 286 F HA 0.342 4.870 4.527 0.002 0.000 0.341 286 F C 0.961 176.579 175.800 -0.304 0.000 1.120 286 F CA -0.489 57.384 58.000 -0.211 0.000 1.232 286 F CB 0.460 39.034 39.000 -0.711 0.000 1.175 286 F HN 0.245 nan 8.300 nan 0.000 0.569 287 K N 1.030 121.376 120.400 -0.089 0.000 2.154 287 K HA 0.337 4.658 4.320 0.002 0.000 0.264 287 K C 0.218 176.716 176.600 -0.171 0.000 1.008 287 K CA -0.560 55.678 56.287 -0.081 0.000 0.937 287 K CB 0.799 33.295 32.500 -0.007 0.000 1.002 287 K HN 0.742 nan 8.250 nan 0.000 0.469 288 T N -1.492 113.071 114.554 0.014 0.000 2.788 288 T HA 0.176 4.527 4.350 0.002 0.000 0.280 288 T C 1.733 176.522 174.700 0.148 0.000 0.984 288 T CA -0.781 61.419 62.100 0.166 0.000 0.972 288 T CB 0.467 69.424 68.868 0.147 0.000 1.039 288 T HN 0.444 nan 8.240 nan 0.000 0.530 289 L N -0.014 121.325 121.223 0.193 0.000 1.990 289 L HA -0.141 4.200 4.340 0.002 0.000 0.213 289 L C 3.052 179.972 176.870 0.083 0.000 1.072 289 L CA 2.255 57.170 54.840 0.125 0.000 0.755 289 L CB -0.723 41.399 42.059 0.106 0.000 0.889 289 L HN 0.922 nan 8.230 nan 0.000 0.432 290 E N 0.425 120.674 120.200 0.082 0.000 2.097 290 E HA -0.269 4.082 4.350 0.002 0.000 0.196 290 E C 1.927 178.560 176.600 0.055 0.000 1.000 290 E CA 1.649 58.087 56.400 0.064 0.000 0.804 290 E CB 0.052 29.791 29.700 0.065 0.000 0.740 290 E HN 0.496 nan 8.360 nan 0.000 0.454 291 E N -0.242 119.991 120.200 0.056 0.000 2.204 291 E HA -0.170 4.181 4.350 0.002 0.000 0.194 291 E C 1.890 178.513 176.600 0.039 0.000 0.989 291 E CA 0.841 57.267 56.400 0.044 0.000 0.824 291 E CB 0.066 29.789 29.700 0.038 0.000 0.756 291 E HN 0.403 nan 8.360 nan 0.000 0.477 292 Q N -0.644 119.181 119.800 0.043 0.000 2.360 292 Q HA 0.113 4.454 4.340 0.002 0.000 0.202 292 Q C 0.779 176.800 176.000 0.035 0.000 0.915 292 Q CA 0.354 56.179 55.803 0.037 0.000 0.943 292 Q CB 0.990 29.749 28.738 0.036 0.000 1.064 292 Q HN 0.326 nan 8.270 nan 0.000 0.511 293 G N 0.872 109.695 108.800 0.038 0.000 2.198 293 G HA2 -0.233 3.728 3.960 0.002 0.000 0.257 293 G HA3 -0.233 3.728 3.960 0.002 0.000 0.257 293 G C -0.393 174.528 174.900 0.035 0.000 1.042 293 G CA -0.035 45.086 45.100 0.035 0.000 0.791 293 G HN 0.097 nan 8.290 nan 0.000 0.502 294 L N 0.000 121.248 121.223 0.041 0.000 2.949 294 L HA 0.000 4.341 4.340 0.002 0.000 0.249 294 L CA 0.000 54.864 54.840 0.040 0.000 0.813 294 L CB 0.000 42.086 42.059 0.045 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502