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 2xj5_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTLVHVASVE KGRSYEDFQK VYNAIALKLR EDDEYDNYIG YGPVLVRLAW DATA SEQUENCE HTSGTWDKHD NTGGSYGGTY RFKKEFNDPS NAGLQNGFKF LEPIHKEFPW DATA SEQUENCE ISSGDLFSLG GVTAVQEMQG PKIPWRCGRV DTPEDTTPDN GRLPDADKDA DATA SEQUENCE DYVRTFFQRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.575 176.600 -0.041 0.000 0.988 2 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 2 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 3 T N 1.886 116.411 114.554 -0.049 0.000 2.934 3 T HA 0.283 4.996 4.350 0.605 0.000 0.328 3 T C -0.611 174.032 174.700 -0.095 0.000 1.068 3 T CA -0.642 61.419 62.100 -0.065 0.000 1.018 3 T CB 1.356 70.193 68.868 -0.051 0.000 1.009 3 T HN 0.060 nan 8.240 nan 0.000 0.471 4 L N 4.344 125.492 121.223 -0.125 0.000 2.714 4 L HA 0.057 4.760 4.340 0.605 0.000 0.301 4 L C -0.482 176.206 176.870 -0.303 0.000 1.248 4 L CA 0.747 55.459 54.840 -0.212 0.000 0.885 4 L CB 0.220 42.131 42.059 -0.247 0.000 1.143 4 L HN 0.486 nan 8.230 nan 0.000 0.500 5 V N 5.744 125.471 119.914 -0.311 0.000 2.459 5 V HA 0.348 4.831 4.120 0.605 0.000 0.295 5 V C -0.464 175.382 176.094 -0.413 0.000 1.029 5 V CA -0.514 61.606 62.300 -0.299 0.000 0.874 5 V CB 1.475 33.203 31.823 -0.160 0.000 0.985 5 V HN 0.813 nan 8.190 nan 0.000 0.438 6 H N 2.594 121.429 119.070 -0.392 0.000 2.685 6 H HA 0.526 5.442 4.556 0.600 0.000 0.307 6 H C -0.680 174.259 175.328 -0.649 0.000 1.017 6 H CA -0.714 54.852 56.048 -0.804 0.000 1.237 6 H CB 1.654 30.534 29.762 -1.470 0.000 1.409 6 H HN 0.461 nan 8.280 nan 0.000 0.488 7 V N 2.783 122.574 119.914 -0.204 0.000 2.407 7 V HA 0.325 4.808 4.120 0.605 0.000 0.278 7 V C 0.645 176.768 176.094 0.049 0.000 1.037 7 V CA -0.876 61.357 62.300 -0.111 0.000 0.900 7 V CB 1.062 32.864 31.823 -0.034 0.000 0.983 7 V HN 0.880 nan 8.190 nan 0.000 0.459 8 A N 4.026 126.789 122.820 -0.094 0.000 2.546 8 A HA 0.433 5.115 4.320 0.605 0.000 0.243 8 A C 0.525 178.144 177.584 0.058 0.000 1.063 8 A CA 0.349 52.375 52.037 -0.018 0.000 0.757 8 A CB 0.258 19.121 19.000 -0.228 0.000 0.991 8 A HN 0.916 nan 8.150 nan 0.000 0.503 9 S N 2.549 118.299 115.700 0.085 0.000 2.756 9 S HA 0.444 5.277 4.470 0.605 0.000 0.303 9 S C -0.465 174.203 174.600 0.113 0.000 1.135 9 S CA -0.613 57.642 58.200 0.092 0.000 1.066 9 S CB 0.511 63.768 63.200 0.095 0.000 1.008 9 S HN 0.760 nan 8.310 nan 0.000 0.482 10 V N 4.782 124.777 119.914 0.135 0.000 2.694 10 V HA 0.077 4.560 4.120 0.605 0.000 0.306 10 V C 0.577 176.807 176.094 0.226 0.000 1.054 10 V CA 0.079 62.503 62.300 0.207 0.000 1.161 10 V CB 0.185 32.134 31.823 0.211 0.000 0.916 10 V HN 0.832 nan 8.190 nan 0.000 0.490 11 E N 3.100 123.502 120.200 0.337 0.000 2.414 11 E HA 0.080 4.792 4.350 0.605 0.000 0.263 11 E C 0.192 176.891 176.600 0.165 0.000 1.000 11 E CA 0.012 56.588 56.400 0.293 0.000 0.914 11 E CB 0.256 30.245 29.700 0.482 0.000 0.948 11 E HN 0.526 nan 8.360 nan 0.000 0.444 12 K N 1.716 122.176 120.400 0.100 0.000 2.453 12 K HA 0.070 4.753 4.320 0.605 0.000 0.280 12 K C 0.847 177.435 176.600 -0.019 0.000 1.045 12 K CA 0.968 57.283 56.287 0.047 0.000 1.059 12 K CB -0.124 32.398 32.500 0.036 0.000 0.901 12 K HN 0.688 nan 8.250 nan 0.000 0.475 13 G N 3.363 112.162 108.800 -0.001 0.000 2.189 13 G HA2 -0.261 4.062 3.960 0.605 0.000 0.267 13 G HA3 -0.261 4.062 3.960 0.605 0.000 0.267 13 G C -0.075 174.780 174.900 -0.075 0.000 0.975 13 G CA 0.055 45.134 45.100 -0.036 0.000 0.644 13 G HN 0.570 nan 8.290 nan 0.000 0.537 14 R N 0.557 121.017 120.500 -0.067 0.000 2.500 14 R HA 0.720 5.423 4.340 0.605 0.000 0.275 14 R C 0.598 176.967 176.300 0.116 0.000 1.051 14 R CA 0.517 56.519 56.100 -0.164 0.000 1.088 14 R CB 1.390 31.459 30.300 -0.385 0.000 1.063 14 R HN 0.748 nan 8.270 nan 0.000 0.511 15 S N -0.197 115.548 115.700 0.075 0.000 2.794 15 S HA 0.152 4.985 4.470 0.605 0.000 0.299 15 S C 0.693 175.389 174.600 0.160 0.000 1.179 15 S CA -0.806 57.537 58.200 0.238 0.000 0.838 15 S CB 0.477 63.761 63.200 0.140 0.000 1.206 15 S HN 0.658 nan 8.310 nan 0.000 0.523 16 Y N 0.996 121.160 120.300 -0.225 0.000 2.139 16 Y HA -0.208 4.704 4.550 0.604 0.000 0.282 16 Y C 2.377 178.198 175.900 -0.131 0.000 1.179 16 Y CA 2.607 60.346 58.100 -0.603 0.000 1.161 16 Y CB -0.327 37.862 38.460 -0.451 0.000 0.970 16 Y HN 0.926 nan 8.280 nan 0.000 0.511 17 E N -0.274 119.896 120.200 -0.050 0.000 2.110 17 E HA -0.228 4.484 4.350 0.605 0.000 0.193 17 E C 1.726 178.216 176.600 -0.182 0.000 0.988 17 E CA 1.500 57.817 56.400 -0.137 0.000 0.804 17 E CB -0.181 29.503 29.700 -0.028 0.000 0.745 17 E HN 0.632 nan 8.360 nan 0.000 0.458 18 D N -0.428 119.843 120.400 -0.215 0.000 2.144 18 D HA -0.151 4.852 4.640 0.605 0.000 0.200 18 D C 1.720 177.870 176.300 -0.249 0.000 0.978 18 D CA 1.017 54.838 54.000 -0.299 0.000 0.833 18 D CB -0.207 40.163 40.800 -0.718 0.000 0.961 18 D HN 0.295 nan 8.370 nan 0.000 0.470 19 F N 0.869 120.798 119.950 -0.034 0.000 2.367 19 F HA -0.074 4.817 4.527 0.605 0.000 0.298 19 F C 2.672 178.120 175.800 -0.586 0.000 1.094 19 F CA 0.305 58.223 58.000 -0.135 0.000 1.409 19 F CB -0.108 39.009 39.000 0.194 0.000 1.064 19 F HN -0.163 nan 8.300 nan 0.000 0.528 20 Q N 1.331 120.909 119.800 -0.370 0.000 2.124 20 Q HA -0.176 4.527 4.340 0.605 0.000 0.202 20 Q C 1.834 177.627 176.000 -0.345 0.000 0.977 20 Q CA 1.713 57.222 55.803 -0.490 0.000 0.850 20 Q CB -0.181 28.267 28.738 -0.483 0.000 0.901 20 Q HN 0.270 nan 8.270 nan 0.000 0.429 21 K N -0.861 119.369 120.400 -0.283 0.000 2.057 21 K HA -0.112 4.571 4.320 0.605 0.000 0.207 21 K C 1.977 178.274 176.600 -0.506 0.000 1.049 21 K CA 1.510 57.651 56.287 -0.243 0.000 0.931 21 K CB -0.121 32.335 32.500 -0.072 0.000 0.714 21 K HN 0.076 nan 8.250 nan 0.000 0.440 22 V N 0.615 120.048 119.914 -0.802 0.000 2.307 22 V HA -0.274 4.209 4.120 0.605 0.000 0.245 22 V C 2.036 177.766 176.094 -0.607 0.000 1.045 22 V CA 1.698 63.380 62.300 -1.031 0.000 1.024 22 V CB -0.617 30.651 31.823 -0.925 0.000 0.651 22 V HN 0.281 nan 8.190 nan 0.000 0.449 23 Y N 1.644 121.519 120.300 -0.709 0.000 2.081 23 Y HA -0.334 4.579 4.550 0.604 0.000 0.280 23 Y C 2.445 178.122 175.900 -0.373 0.000 1.163 23 Y CA 2.454 60.181 58.100 -0.622 0.000 1.135 23 Y CB -0.483 37.460 38.460 -0.862 0.000 0.970 23 Y HN 0.333 nan 8.280 nan 0.000 0.498 24 N N -0.148 118.536 118.700 -0.028 0.000 2.120 24 N HA -0.216 4.887 4.740 0.605 0.000 0.188 24 N C 1.972 177.433 175.510 -0.082 0.000 1.024 24 N CA 0.781 53.836 53.050 0.008 0.000 0.852 24 N CB -0.343 38.151 38.487 0.012 0.000 1.003 24 N HN 0.497 nan 8.380 nan 0.000 0.424 25 A N 1.347 124.096 122.820 -0.118 0.000 1.902 25 A HA -0.107 4.575 4.320 0.605 0.000 0.217 25 A C 2.118 179.632 177.584 -0.116 0.000 1.181 25 A CA 1.009 53.015 52.037 -0.052 0.000 0.623 25 A CB -0.582 18.494 19.000 0.126 0.000 0.818 25 A HN 0.189 nan 8.150 nan 0.000 0.443 26 I N -0.317 120.137 120.570 -0.193 0.000 2.226 26 I HA -0.277 4.256 4.170 0.605 0.000 0.245 26 I C 2.957 179.023 176.117 -0.086 0.000 1.100 26 I CA 1.101 62.326 61.300 -0.124 0.000 1.374 26 I CB -0.319 37.541 38.000 -0.233 0.000 1.057 26 I HN 0.357 nan 8.210 nan 0.000 0.413 27 A N 0.687 123.372 122.820 -0.225 0.000 1.930 27 A HA -0.119 4.564 4.320 0.605 0.000 0.217 27 A C 2.280 179.842 177.584 -0.036 0.000 1.175 27 A CA 1.299 53.233 52.037 -0.171 0.000 0.627 27 A CB -0.729 18.150 19.000 -0.202 0.000 0.815 27 A HN 0.379 nan 8.150 nan 0.000 0.443 28 L N -0.946 120.258 121.223 -0.032 0.000 2.156 28 L HA -0.105 4.597 4.340 0.605 0.000 0.208 28 L C 2.575 179.444 176.870 -0.002 0.000 1.095 28 L CA 1.611 56.447 54.840 -0.005 0.000 0.770 28 L CB -0.257 41.794 42.059 -0.013 0.000 0.914 28 L HN 0.429 nan 8.230 nan 0.000 0.439 29 K N 0.482 120.866 120.400 -0.027 0.000 2.167 29 K HA -0.100 4.583 4.320 0.605 0.000 0.203 29 K C 2.150 178.847 176.600 0.162 0.000 1.052 29 K CA 0.730 56.976 56.287 -0.069 0.000 0.956 29 K CB 0.092 32.349 32.500 -0.403 0.000 0.735 29 K HN 0.212 nan 8.250 nan 0.000 0.451 30 L N 0.827 122.210 121.223 0.267 0.000 2.042 30 L HA -0.215 4.488 4.340 0.605 0.000 0.210 30 L C 2.837 179.808 176.870 0.169 0.000 1.076 30 L CA 1.504 56.488 54.840 0.240 0.000 0.749 30 L CB -0.435 41.673 42.059 0.082 0.000 0.893 30 L HN 0.281 nan 8.230 nan 0.000 0.432 31 R N 0.159 120.724 120.500 0.107 0.000 2.081 31 R HA -0.233 4.470 4.340 0.605 0.000 0.235 31 R C 2.196 178.555 176.300 0.100 0.000 1.131 31 R CA 1.866 58.021 56.100 0.092 0.000 0.960 31 R CB -0.038 30.300 30.300 0.064 0.000 0.856 31 R HN 0.249 nan 8.270 nan 0.000 0.436 32 E N 0.949 121.200 120.200 0.085 0.000 2.046 32 E HA -0.119 4.594 4.350 0.605 0.000 0.190 32 E C 0.015 176.674 176.600 0.099 0.000 0.982 32 E CA 1.443 57.884 56.400 0.068 0.000 0.800 32 E CB -0.045 29.668 29.700 0.022 0.000 0.756 32 E HN 0.211 nan 8.360 nan 0.000 0.449 33 D N 1.439 121.929 120.400 0.150 0.000 3.057 33 D HA 0.007 5.010 4.640 0.605 0.000 0.246 33 D C -0.069 176.371 176.300 0.234 0.000 1.238 33 D CA 0.215 54.346 54.000 0.219 0.000 0.949 33 D CB 0.060 41.057 40.800 0.329 0.000 1.086 33 D HN 0.375 nan 8.370 nan 0.000 0.487 34 D N 0.075 120.551 120.400 0.126 0.000 2.347 34 D HA -0.164 4.839 4.640 0.605 0.000 0.215 34 D C 1.360 177.572 176.300 -0.146 0.000 0.976 34 D CA 0.395 54.449 54.000 0.090 0.000 0.884 34 D CB 0.143 41.038 40.800 0.158 0.000 0.915 34 D HN 0.338 nan 8.370 nan 0.000 0.526 35 E N 0.644 120.632 120.200 -0.353 0.000 2.358 35 E HA -0.174 4.539 4.350 0.605 0.000 0.195 35 E C 0.505 176.745 176.600 -0.600 0.000 1.010 35 E CA -0.320 55.467 56.400 -1.023 0.000 0.856 35 E CB -1.141 28.185 29.700 -0.624 0.000 0.795 35 E HN 0.471 nan 8.360 nan 0.000 0.504 36 Y N 3.019 123.085 120.300 -0.390 0.000 2.712 36 Y HA -0.022 4.889 4.550 0.602 0.000 0.333 36 Y C 0.200 175.905 175.900 -0.325 0.000 1.225 36 Y CA 0.959 58.810 58.100 -0.415 0.000 1.499 36 Y CB 0.282 38.219 38.460 -0.871 0.000 1.288 36 Y HN -0.026 nan 8.280 nan 0.000 0.575 37 D N 5.173 124.913 120.400 -1.100 0.000 2.737 37 D HA -0.301 4.701 4.640 0.605 0.000 0.238 37 D C -0.489 175.622 176.300 -0.314 0.000 1.157 37 D CA 1.404 54.945 54.000 -0.765 0.000 0.694 37 D CB -1.335 38.930 40.800 -0.892 0.000 1.021 37 D HN 0.833 nan 8.370 nan 0.000 0.420 38 N N 0.538 119.116 118.700 -0.204 0.000 2.727 38 N HA -0.300 4.803 4.740 0.605 0.000 0.249 38 N C 0.111 175.714 175.510 0.155 0.000 1.048 38 N CA 1.377 54.438 53.050 0.018 0.000 0.714 38 N CB -1.479 37.026 38.487 0.031 0.000 0.959 38 N HN 0.697 nan 8.380 nan 0.000 0.544 39 Y N -3.300 116.969 120.300 -0.051 0.000 4.668 39 Y HA -0.308 4.605 4.550 0.605 0.000 0.234 39 Y C 1.694 177.598 175.900 0.007 0.000 1.056 39 Y CA 0.884 58.982 58.100 -0.004 0.000 2.025 39 Y CB -2.025 36.442 38.460 0.012 0.000 1.613 39 Y HN 0.394 nan 8.280 nan 0.000 0.653 40 I N -0.065 120.532 120.570 0.046 0.000 2.394 40 I HA -0.043 4.489 4.170 0.605 0.000 0.251 40 I C 1.751 177.913 176.117 0.074 0.000 1.136 40 I CA 1.367 62.700 61.300 0.056 0.000 1.425 40 I CB -0.527 37.489 38.000 0.026 0.000 1.079 40 I HN 0.550 nan 8.210 nan 0.000 0.425 41 G N -0.366 108.465 108.800 0.052 0.000 2.795 41 G HA2 -0.297 4.025 3.960 0.605 0.000 0.664 41 G HA3 -0.297 4.025 3.960 0.605 0.000 0.664 41 G C -0.205 174.791 174.900 0.160 0.000 1.381 41 G CA -0.304 44.866 45.100 0.116 0.000 0.853 41 G HN 0.166 nan 8.290 nan 0.000 0.545 42 Y N 1.633 121.974 120.300 0.069 0.000 2.529 42 Y HA 0.216 5.128 4.550 0.602 0.000 0.290 42 Y C 2.764 178.541 175.900 -0.204 0.000 1.177 42 Y CA 1.428 59.417 58.100 -0.184 0.000 1.305 42 Y CB 0.125 38.214 38.460 -0.618 0.000 1.047 42 Y HN 0.804 nan 8.280 nan 0.000 0.522 43 G N 1.490 110.303 108.800 0.022 0.000 2.491 43 G HA2 -0.259 4.064 3.960 0.605 0.000 0.218 43 G HA3 -0.259 4.064 3.960 0.605 0.000 0.218 43 G C -0.625 174.283 174.900 0.014 0.000 1.180 43 G CA 0.946 46.035 45.100 -0.017 0.000 0.774 43 G HN 0.279 nan 8.290 nan 0.000 0.562 44 P HA -0.059 nan 4.420 nan 0.000 0.214 44 P C 2.181 179.545 177.300 0.106 0.000 1.162 44 P CA 0.848 64.004 63.100 0.093 0.000 0.879 44 P CB -0.201 31.579 31.700 0.133 0.000 0.786 45 V N -0.511 119.477 119.914 0.124 0.000 2.490 45 V HA -0.201 4.282 4.120 0.605 0.000 0.250 45 V C 2.105 178.213 176.094 0.024 0.000 1.061 45 V CA 1.578 63.940 62.300 0.104 0.000 1.064 45 V CB -1.130 30.781 31.823 0.146 0.000 0.670 45 V HN -0.000 nan 8.190 nan 0.000 0.461 46 L N -0.908 120.291 121.223 -0.040 0.000 2.131 46 L HA -0.127 4.576 4.340 0.605 0.000 0.210 46 L C 2.444 179.344 176.870 0.051 0.000 1.092 46 L CA 1.248 56.046 54.840 -0.071 0.000 0.759 46 L CB -0.601 41.339 42.059 -0.199 0.000 0.903 46 L HN 0.237 nan 8.230 nan 0.000 0.435 47 V N -0.314 119.654 119.914 0.091 0.000 2.307 47 V HA -0.256 4.227 4.120 0.605 0.000 0.245 47 V C 2.645 178.919 176.094 0.301 0.000 1.045 47 V CA 1.674 64.097 62.300 0.206 0.000 1.024 47 V CB -0.588 31.295 31.823 0.099 0.000 0.651 47 V HN 0.422 nan 8.190 nan 0.000 0.449 48 R N -0.413 120.216 120.500 0.215 0.000 2.096 48 R HA -0.164 4.539 4.340 0.605 0.000 0.235 48 R C 2.283 178.635 176.300 0.086 0.000 1.127 48 R CA 1.592 57.833 56.100 0.236 0.000 0.968 48 R CB -0.333 30.033 30.300 0.110 0.000 0.861 48 R HN 0.433 nan 8.270 nan 0.000 0.440 49 L N 0.664 121.889 121.223 0.002 0.000 2.046 49 L HA -0.092 4.610 4.340 0.605 0.000 0.208 49 L C 2.230 179.090 176.870 -0.017 0.000 1.077 49 L CA 2.151 56.909 54.840 -0.136 0.000 0.747 49 L CB -0.669 41.259 42.059 -0.220 0.000 0.896 49 L HN 0.198 nan 8.230 nan 0.000 0.432 50 A N -0.285 122.623 122.820 0.146 0.000 1.908 50 A HA -0.279 4.404 4.320 0.605 0.000 0.218 50 A C 2.267 180.019 177.584 0.280 0.000 1.181 50 A CA 1.856 54.025 52.037 0.219 0.000 0.627 50 A CB -1.413 17.767 19.000 0.301 0.000 0.818 50 A HN 0.832 nan 8.150 nan 0.000 0.445 51 W N -0.083 121.353 121.300 0.227 0.000 2.379 51 W HA -0.182 4.846 4.660 0.613 0.000 0.307 51 W C 1.805 178.521 176.519 0.328 0.000 1.200 51 W CA 1.660 59.175 57.345 0.283 0.000 1.297 51 W CB -0.720 28.973 29.460 0.389 0.000 1.140 51 W HN 0.573 nan 8.180 nan 0.000 0.507 52 H N 0.440 119.316 119.070 -0.324 0.000 2.428 52 H HA -0.130 4.827 4.556 0.668 0.000 0.296 52 H C 2.495 177.707 175.328 -0.193 0.000 1.062 52 H CA 1.867 57.607 56.048 -0.513 0.000 1.350 52 H CB 0.071 29.619 29.762 -0.358 0.000 1.403 52 H HN 0.181 nan 8.280 nan 0.000 0.533 53 T N -2.199 112.375 114.554 0.034 0.000 2.995 53 T HA -0.030 4.683 4.350 0.605 0.000 0.269 53 T C 1.999 176.787 174.700 0.147 0.000 1.091 53 T CA 1.075 63.230 62.100 0.091 0.000 1.128 53 T CB 0.002 68.916 68.868 0.077 0.000 0.891 53 T HN 0.067 nan 8.240 nan 0.000 0.492 54 S N 0.758 116.541 115.700 0.138 0.000 2.483 54 S HA 0.294 5.127 4.470 0.605 0.000 0.221 54 S C 2.128 176.842 174.600 0.190 0.000 1.030 54 S CA 0.254 58.545 58.200 0.152 0.000 0.925 54 S CB -0.158 63.122 63.200 0.133 0.000 0.795 54 S HN 0.689 nan 8.310 nan 0.000 0.511 55 G N 1.961 110.829 108.800 0.114 0.000 2.920 55 G HA2 -0.027 4.296 3.960 0.605 0.000 0.208 55 G HA3 -0.027 4.296 3.960 0.605 0.000 0.208 55 G C 1.242 176.184 174.900 0.070 0.000 1.159 55 G CA 0.979 46.149 45.100 0.117 0.000 0.784 55 G HN 0.579 nan 8.290 nan 0.000 0.535 56 T N -3.417 111.183 114.554 0.077 0.000 3.118 56 T HA -0.035 4.678 4.350 0.605 0.000 0.260 56 T C 0.905 175.709 174.700 0.173 0.000 1.139 56 T CA -0.585 61.572 62.100 0.093 0.000 1.085 56 T CB -0.088 68.841 68.868 0.102 0.000 0.934 56 T HN 0.219 nan 8.240 nan 0.000 0.518 57 W N 3.003 124.319 121.300 0.028 0.000 2.170 57 W HA 0.400 5.411 4.660 0.586 0.000 0.342 57 W C -0.539 175.970 176.519 -0.017 0.000 1.294 57 W CA -0.522 56.839 57.345 0.027 0.000 1.246 57 W CB 0.370 29.856 29.460 0.043 0.000 1.156 57 W HN 0.017 nan 8.180 nan 0.000 0.572 58 D N 4.624 124.657 120.400 -0.612 0.000 2.549 58 D HA 0.094 5.096 4.640 0.605 0.000 0.251 58 D C 0.941 176.464 176.300 -1.295 0.000 1.153 58 D CA -0.449 53.121 54.000 -0.715 0.000 0.861 58 D CB 1.380 42.005 40.800 -0.292 0.000 1.207 58 D HN 0.574 nan 8.370 nan 0.000 0.543 59 K N 2.648 122.096 120.400 -1.587 0.000 2.209 59 K HA -0.184 4.499 4.320 0.605 0.000 0.204 59 K C 0.775 176.921 176.600 -0.757 0.000 1.048 59 K CA 1.183 56.554 56.287 -1.526 0.000 0.940 59 K CB -0.238 31.628 32.500 -1.056 0.000 0.729 59 K HN 0.433 nan 8.250 nan 0.000 0.451 60 H N 1.514 120.317 119.070 -0.444 0.000 2.389 60 H HA -0.078 4.833 4.556 0.591 0.000 0.299 60 H C 0.893 176.100 175.328 -0.201 0.000 1.081 60 H CA 1.692 57.589 56.048 -0.253 0.000 1.345 60 H CB 0.061 29.701 29.762 -0.202 0.000 1.393 60 H HN 0.668 nan 8.280 nan 0.000 0.520 61 D N -2.159 118.169 120.400 -0.120 0.000 2.539 61 D HA 0.011 5.014 4.640 0.605 0.000 0.232 61 D C 0.006 176.248 176.300 -0.097 0.000 1.256 61 D CA -0.247 53.701 54.000 -0.086 0.000 0.810 61 D CB -0.566 40.201 40.800 -0.056 0.000 1.090 61 D HN 0.083 nan 8.370 nan 0.000 0.519 62 N N 0.790 119.400 118.700 -0.149 0.000 2.721 62 N HA -0.187 4.916 4.740 0.605 0.000 0.249 62 N C -0.641 174.922 175.510 0.088 0.000 1.072 62 N CA 1.286 54.357 53.050 0.035 0.000 0.710 62 N CB -1.640 36.904 38.487 0.094 0.000 0.993 62 N HN 0.601 nan 8.380 nan 0.000 0.547 63 T N -3.245 111.317 114.554 0.015 0.000 2.849 63 T HA 0.643 5.356 4.350 0.605 0.000 0.284 63 T C 1.371 176.189 174.700 0.196 0.000 1.004 63 T CA 0.092 62.251 62.100 0.099 0.000 1.021 63 T CB 1.401 70.289 68.868 0.032 0.000 1.013 63 T HN 1.025 nan 8.240 nan 0.000 0.527 64 G N 0.115 109.048 108.800 0.222 0.000 2.601 64 G HA2 0.314 4.637 3.960 0.605 0.000 0.261 64 G HA3 0.314 4.637 3.960 0.605 0.000 0.261 64 G C 0.397 175.522 174.900 0.374 0.000 1.289 64 G CA 0.081 45.335 45.100 0.256 0.000 0.920 64 G HN 2.759 nan 8.290 nan 0.000 0.571 65 G N -3.102 105.909 108.800 0.351 0.000 2.712 65 G HA2 0.324 4.647 3.960 0.605 0.000 0.683 65 G HA3 0.324 4.647 3.960 0.605 0.000 0.683 65 G C 1.114 176.136 174.900 0.202 0.000 1.320 65 G CA 1.089 46.357 45.100 0.280 0.000 0.847 65 G HN 2.458 nan 8.290 nan 0.000 0.553 66 S N -1.111 114.666 115.700 0.127 0.000 2.453 66 S HA -0.083 4.749 4.470 0.605 0.000 0.231 66 S C 1.907 176.597 174.600 0.150 0.000 1.005 66 S CA 1.804 60.094 58.200 0.149 0.000 0.949 66 S CB -0.295 62.959 63.200 0.090 0.000 0.774 66 S HN 1.354 nan 8.310 nan 0.000 0.510 67 Y N 2.837 123.119 120.300 -0.029 0.000 2.114 67 Y HA -0.031 4.879 4.550 0.600 0.000 0.282 67 Y C 2.369 178.212 175.900 -0.096 0.000 1.165 67 Y CA 1.620 59.649 58.100 -0.118 0.000 1.148 67 Y CB -0.883 37.423 38.460 -0.257 0.000 0.972 67 Y HN 0.361 nan 8.280 nan 0.000 0.504 68 G N -1.519 107.336 108.800 0.091 0.000 2.712 68 G HA2 0.184 4.506 3.960 0.605 0.000 0.212 68 G HA3 0.184 4.506 3.960 0.605 0.000 0.212 68 G C 1.210 176.174 174.900 0.106 0.000 1.142 68 G CA 0.309 45.446 45.100 0.062 0.000 0.789 68 G HN 0.903 nan 8.290 nan 0.000 0.535 69 G N 0.351 109.249 108.800 0.163 0.000 2.221 69 G HA2 -0.295 4.028 3.960 0.605 0.000 0.265 69 G HA3 -0.295 4.028 3.960 0.605 0.000 0.265 69 G C 1.095 176.239 174.900 0.406 0.000 1.041 69 G CA 1.327 46.586 45.100 0.264 0.000 0.807 69 G HN 1.087 nan 8.290 nan 0.000 0.502 70 T N -3.266 111.524 114.554 0.393 0.000 3.118 70 T HA -0.014 4.699 4.350 0.605 0.000 0.260 70 T C 1.755 176.663 174.700 0.347 0.000 1.139 70 T CA 1.286 63.637 62.100 0.417 0.000 1.085 70 T CB -0.109 69.013 68.868 0.424 0.000 0.934 70 T HN 0.719 nan 8.240 nan 0.000 0.518 71 Y N 3.336 123.776 120.300 0.234 0.000 2.483 71 Y HA -0.111 4.796 4.550 0.595 0.000 0.291 71 Y C 2.384 178.339 175.900 0.092 0.000 1.143 71 Y CA 1.033 59.184 58.100 0.086 0.000 1.289 71 Y CB -0.273 38.085 38.460 -0.169 0.000 0.983 71 Y HN 0.285 nan 8.280 nan 0.000 0.556 72 R N -0.869 119.714 120.500 0.139 0.000 2.280 72 R HA -0.014 4.689 4.340 0.605 0.000 0.207 72 R C -0.434 175.761 176.300 -0.176 0.000 1.043 72 R CA 0.322 56.403 56.100 -0.033 0.000 1.006 72 R CB -0.753 29.564 30.300 0.030 0.000 0.885 72 R HN 0.261 nan 8.270 nan 0.000 0.467 73 F N 2.180 122.171 119.950 0.069 0.000 2.397 73 F HA 0.236 5.122 4.527 0.599 0.000 0.331 73 F C 1.534 177.058 175.800 -0.461 0.000 1.090 73 F CA -1.256 56.699 58.000 -0.075 0.000 1.065 73 F CB 1.751 40.722 39.000 -0.048 0.000 1.184 73 F HN -0.136 nan 8.300 nan 0.000 0.499 74 K N 1.352 121.463 120.400 -0.482 0.000 2.209 74 K HA -0.185 4.498 4.320 0.605 0.000 0.204 74 K C 1.654 177.758 176.600 -0.826 0.000 1.048 74 K CA 1.625 57.111 56.287 -1.335 0.000 0.940 74 K CB -0.125 31.916 32.500 -0.765 0.000 0.729 74 K HN 0.616 nan 8.250 nan 0.000 0.451 75 K N 1.459 121.634 120.400 -0.374 0.000 2.057 75 K HA -0.217 4.466 4.320 0.605 0.000 0.207 75 K C 2.160 178.632 176.600 -0.212 0.000 1.049 75 K CA 1.833 57.977 56.287 -0.239 0.000 0.931 75 K CB 0.025 32.450 32.500 -0.126 0.000 0.714 75 K HN 0.402 nan 8.250 nan 0.000 0.440 76 E N -0.212 119.877 120.200 -0.185 0.000 2.122 76 E HA -0.127 4.585 4.350 0.605 0.000 0.190 76 E C 1.805 178.306 176.600 -0.165 0.000 0.977 76 E CA 0.740 57.089 56.400 -0.085 0.000 0.820 76 E CB -0.167 29.555 29.700 0.035 0.000 0.770 76 E HN 0.445 nan 8.360 nan 0.000 0.462 77 F N 0.518 120.223 119.950 -0.408 0.000 2.365 77 F HA 0.115 5.003 4.527 0.602 0.000 0.300 77 F C 1.296 176.948 175.800 -0.247 0.000 1.090 77 F CA 0.518 58.125 58.000 -0.656 0.000 1.408 77 F CB -0.413 37.931 39.000 -1.094 0.000 1.060 77 F HN -0.078 nan 8.300 nan 0.000 0.534 78 N N 0.701 119.297 118.700 -0.174 0.000 2.270 78 N HA -0.041 5.062 4.740 0.605 0.000 0.198 78 N C -0.341 175.170 175.510 0.001 0.000 1.117 78 N CA 0.202 53.238 53.050 -0.023 0.000 0.845 78 N CB -0.584 37.828 38.487 -0.125 0.000 0.980 78 N HN 0.316 nan 8.380 nan 0.000 0.486 79 D N 1.520 121.926 120.400 0.011 0.000 2.487 79 D HA -0.005 4.998 4.640 0.605 0.000 0.243 79 D C -1.444 174.903 176.300 0.079 0.000 1.154 79 D CA -1.438 52.586 54.000 0.040 0.000 0.876 79 D CB 1.358 42.190 40.800 0.053 0.000 1.161 79 D HN 0.040 nan 8.370 nan 0.000 0.478 80 P HA -0.105 nan 4.420 nan 0.000 0.218 80 P C 1.158 178.530 177.300 0.119 0.000 1.148 80 P CA 0.928 64.078 63.100 0.084 0.000 0.822 80 P CB 0.217 31.955 31.700 0.064 0.000 0.784 81 S N -0.818 114.951 115.700 0.114 0.000 2.442 81 S HA -0.079 4.754 4.470 0.605 0.000 0.236 81 S C 1.353 176.112 174.600 0.265 0.000 1.007 81 S CA 0.955 59.247 58.200 0.154 0.000 0.965 81 S CB -0.764 62.461 63.200 0.042 0.000 0.773 81 S HN 0.236 nan 8.310 nan 0.000 0.504 82 N N 1.472 120.319 118.700 0.246 0.000 2.268 82 N HA 0.283 5.386 4.740 0.605 0.000 0.204 82 N C 0.005 175.659 175.510 0.240 0.000 1.124 82 N CA -0.024 53.217 53.050 0.317 0.000 0.838 82 N CB 0.067 38.774 38.487 0.366 0.000 0.994 82 N HN 0.314 nan 8.380 nan 0.000 0.489 83 A N -0.179 122.755 122.820 0.190 0.000 2.524 83 A HA 0.464 5.147 4.320 0.605 0.000 0.250 83 A C 1.468 179.133 177.584 0.135 0.000 1.078 83 A CA 0.803 52.930 52.037 0.150 0.000 0.761 83 A CB -0.225 18.851 19.000 0.127 0.000 1.012 83 A HN 0.429 nan 8.150 nan 0.000 0.500 84 G N 1.153 110.019 108.800 0.109 0.000 2.313 84 G HA2 -0.250 4.072 3.960 0.605 0.000 0.215 84 G HA3 -0.250 4.072 3.960 0.605 0.000 0.215 84 G C 0.913 175.874 174.900 0.102 0.000 1.023 84 G CA 0.281 45.428 45.100 0.078 0.000 0.626 84 G HN 0.761 nan 8.290 nan 0.000 0.503 85 L N 1.059 122.354 121.223 0.120 0.000 2.362 85 L HA -0.015 4.688 4.340 0.605 0.000 0.219 85 L C 2.877 179.835 176.870 0.146 0.000 1.134 85 L CA 1.611 56.498 54.840 0.077 0.000 0.807 85 L CB -0.349 41.711 42.059 0.001 0.000 0.927 85 L HN 0.343 nan 8.230 nan 0.000 0.447 86 Q N -0.083 119.832 119.800 0.191 0.000 2.197 86 Q HA -0.201 4.501 4.340 0.605 0.000 0.207 86 Q C 1.939 178.044 176.000 0.174 0.000 0.984 86 Q CA 1.401 57.302 55.803 0.162 0.000 0.869 86 Q CB -0.263 28.509 28.738 0.056 0.000 0.906 86 Q HN 0.477 nan 8.270 nan 0.000 0.426 87 N N -0.393 118.397 118.700 0.151 0.000 2.188 87 N HA -0.089 5.014 4.740 0.605 0.000 0.184 87 N C 1.784 177.376 175.510 0.136 0.000 1.018 87 N CA 1.403 54.549 53.050 0.160 0.000 0.858 87 N CB -0.385 38.204 38.487 0.170 0.000 0.989 87 N HN 0.407 nan 8.380 nan 0.000 0.426 88 G N 0.209 109.061 108.800 0.086 0.000 2.402 88 G HA2 -0.221 4.102 3.960 0.605 0.000 0.216 88 G HA3 -0.221 4.102 3.960 0.605 0.000 0.216 88 G C 1.392 176.327 174.900 0.058 0.000 1.162 88 G CA 0.088 45.189 45.100 0.002 0.000 0.777 88 G HN 0.263 nan 8.290 nan 0.000 0.539 89 F N 1.193 121.133 119.950 -0.018 0.000 2.146 89 F HA 0.095 4.985 4.527 0.604 0.000 0.298 89 F C 2.663 178.494 175.800 0.051 0.000 1.096 89 F CA 1.600 59.630 58.000 0.051 0.000 1.275 89 F CB 0.077 39.167 39.000 0.149 0.000 1.008 89 F HN 0.018 nan 8.300 nan 0.000 0.480 90 K N -0.678 119.835 120.400 0.187 0.000 2.148 90 K HA -0.171 4.511 4.320 0.605 0.000 0.204 90 K C 1.937 178.495 176.600 -0.070 0.000 1.050 90 K CA 1.477 57.802 56.287 0.064 0.000 0.942 90 K CB -0.507 32.047 32.500 0.090 0.000 0.724 90 K HN 0.332 nan 8.250 nan 0.000 0.446 91 F N 1.214 120.990 119.950 -0.290 0.000 2.171 91 F HA -0.144 4.746 4.527 0.606 0.000 0.300 91 F C 1.369 176.948 175.800 -0.369 0.000 1.090 91 F CA 1.385 59.080 58.000 -0.508 0.000 1.293 91 F CB -0.044 38.410 39.000 -0.909 0.000 1.013 91 F HN -0.093 nan 8.300 nan 0.000 0.486 92 L N -0.138 121.062 121.223 -0.037 0.000 2.395 92 L HA -0.083 4.620 4.340 0.605 0.000 0.218 92 L C 2.206 178.929 176.870 -0.245 0.000 1.130 92 L CA 0.604 55.371 54.840 -0.121 0.000 0.826 92 L CB -0.676 41.339 42.059 -0.074 0.000 0.941 92 L HN 0.180 nan 8.230 nan 0.000 0.451 93 E N 0.795 120.819 120.200 -0.292 0.000 2.048 93 E HA -0.234 4.478 4.350 0.605 0.000 0.202 93 E C -0.608 175.887 176.600 -0.175 0.000 1.021 93 E CA 1.743 58.001 56.400 -0.236 0.000 0.825 93 E CB -0.954 28.634 29.700 -0.187 0.000 0.756 93 E HN 0.438 nan 8.360 nan 0.000 0.454 94 P HA -0.115 nan 4.420 nan 0.000 0.221 94 P C 1.381 178.581 177.300 -0.168 0.000 1.150 94 P CA 1.030 64.013 63.100 -0.194 0.000 0.800 94 P CB -0.068 31.489 31.700 -0.238 0.000 0.787 95 I N -0.286 120.178 120.570 -0.176 0.000 2.202 95 I HA -0.219 4.313 4.170 0.605 0.000 0.242 95 I C 2.576 178.707 176.117 0.022 0.000 1.091 95 I CA 1.657 62.922 61.300 -0.058 0.000 1.368 95 I CB -1.933 35.989 38.000 -0.130 0.000 1.058 95 I HN 0.122 nan 8.210 nan 0.000 0.410 96 H N 0.915 119.888 119.070 -0.162 0.000 2.421 96 H HA -0.179 4.739 4.556 0.604 0.000 0.298 96 H C 2.361 177.582 175.328 -0.178 0.000 1.087 96 H CA 1.295 57.233 56.048 -0.183 0.000 1.330 96 H CB 0.328 29.965 29.762 -0.208 0.000 1.388 96 H HN 0.206 nan 8.280 nan 0.000 0.526 97 K N 0.795 121.158 120.400 -0.061 0.000 2.148 97 K HA -0.164 4.519 4.320 0.605 0.000 0.204 97 K C 2.046 178.528 176.600 -0.197 0.000 1.050 97 K CA 1.517 57.722 56.287 -0.137 0.000 0.942 97 K CB 0.112 32.533 32.500 -0.133 0.000 0.724 97 K HN 0.356 nan 8.250 nan 0.000 0.446 98 E N -0.619 119.417 120.200 -0.273 0.000 2.158 98 E HA -0.073 4.640 4.350 0.605 0.000 0.191 98 E C -0.438 175.683 176.600 -0.798 0.000 0.982 98 E CA 0.514 56.576 56.400 -0.562 0.000 0.823 98 E CB 0.238 29.502 29.700 -0.728 0.000 0.766 98 E HN 0.227 nan 8.360 nan 0.000 0.468 99 F N 0.807 120.619 119.950 -0.229 0.000 2.471 99 F HA 0.311 5.201 4.527 0.605 0.000 0.318 99 F C -1.912 173.556 175.800 -0.552 0.000 1.308 99 F CA -1.993 55.705 58.000 -0.503 0.000 1.162 99 F CB 1.592 40.121 39.000 -0.784 0.000 1.383 99 F HN -0.014 nan 8.300 nan 0.000 0.552 100 P HA -0.115 nan 4.420 nan 0.000 0.233 100 P C 1.264 178.562 177.300 -0.003 0.000 1.167 100 P CA 0.959 64.003 63.100 -0.094 0.000 0.770 100 P CB -0.028 31.628 31.700 -0.073 0.000 0.837 101 W N -0.352 121.009 121.300 0.101 0.000 2.678 101 W HA 0.217 5.241 4.660 0.606 0.000 0.256 101 W C 0.662 177.256 176.519 0.126 0.000 1.280 101 W CA -0.516 56.880 57.345 0.084 0.000 1.345 101 W CB -1.145 28.343 29.460 0.048 0.000 1.118 101 W HN -0.160 nan 8.180 nan 0.000 0.629 102 I N 3.791 124.178 120.570 -0.305 0.000 2.519 102 I HA 0.048 4.581 4.170 0.605 0.000 0.287 102 I C 1.116 177.268 176.117 0.059 0.000 1.047 102 I CA -0.129 61.087 61.300 -0.140 0.000 1.381 102 I CB 1.146 38.805 38.000 -0.569 0.000 1.417 102 I HN -0.118 nan 8.210 nan 0.000 0.540 103 S N 4.223 119.980 115.700 0.094 0.000 2.600 103 S HA 0.154 4.987 4.470 0.605 0.000 0.265 103 S C 0.964 175.455 174.600 -0.181 0.000 1.325 103 S CA -0.437 57.773 58.200 0.016 0.000 1.002 103 S CB 1.558 64.743 63.200 -0.024 0.000 0.921 103 S HN 0.720 nan 8.310 nan 0.000 0.554 104 S N 1.437 117.002 115.700 -0.224 0.000 2.368 104 S HA 0.033 4.865 4.470 0.605 0.000 0.224 104 S C 2.109 176.187 174.600 -0.870 0.000 1.029 104 S CA 1.114 58.941 58.200 -0.621 0.000 0.988 104 S CB -1.090 61.875 63.200 -0.391 0.000 0.838 104 S HN 0.938 nan 8.310 nan 0.000 0.462 105 G N 1.619 110.200 108.800 -0.365 0.000 2.402 105 G HA2 -0.198 4.125 3.960 0.605 0.000 0.216 105 G HA3 -0.198 4.125 3.960 0.605 0.000 0.216 105 G C 1.016 175.889 174.900 -0.044 0.000 1.162 105 G CA 0.906 45.919 45.100 -0.145 0.000 0.777 105 G HN 0.363 nan 8.290 nan 0.000 0.539 106 D N 0.006 120.405 120.400 -0.001 0.000 2.117 106 D HA -0.086 4.917 4.640 0.605 0.000 0.197 106 D C 2.341 178.733 176.300 0.152 0.000 0.987 106 D CA 0.472 54.648 54.000 0.294 0.000 0.829 106 D CB -0.254 40.801 40.800 0.425 0.000 0.961 106 D HN 0.226 nan 8.370 nan 0.000 0.460 107 L N -0.272 120.829 121.223 -0.204 0.000 2.056 107 L HA -0.027 4.676 4.340 0.605 0.000 0.207 107 L C 2.013 178.806 176.870 -0.129 0.000 1.078 107 L CA 1.412 56.062 54.840 -0.316 0.000 0.749 107 L CB -0.683 40.991 42.059 -0.642 0.000 0.901 107 L HN 0.020 nan 8.230 nan 0.000 0.433 108 F N -0.758 119.167 119.950 -0.041 0.000 2.186 108 F HA -0.193 4.698 4.527 0.607 0.000 0.299 108 F C 2.614 178.429 175.800 0.024 0.000 1.090 108 F CA 0.738 58.727 58.000 -0.019 0.000 1.307 108 F CB -0.602 38.408 39.000 0.017 0.000 1.019 108 F HN 0.268 nan 8.300 nan 0.000 0.489 109 S N 0.506 116.367 115.700 0.268 0.000 2.395 109 S HA -0.145 4.687 4.470 0.605 0.000 0.225 109 S C 1.774 176.485 174.600 0.184 0.000 1.027 109 S CA 0.634 58.998 58.200 0.274 0.000 0.965 109 S CB -0.805 62.630 63.200 0.390 0.000 0.812 109 S HN 0.304 nan 8.310 nan 0.000 0.482 110 L N 2.805 124.025 121.223 -0.005 0.000 2.201 110 L HA 0.265 4.967 4.340 0.605 0.000 0.212 110 L C 2.272 178.979 176.870 -0.271 0.000 1.105 110 L CA 1.497 56.037 54.840 -0.500 0.000 0.775 110 L CB -1.269 40.275 42.059 -0.859 0.000 0.913 110 L HN 0.378 nan 8.230 nan 0.000 0.440 111 G N -0.876 107.847 108.800 -0.129 0.000 2.418 111 G HA2 -0.210 4.113 3.960 0.605 0.000 0.217 111 G HA3 -0.210 4.113 3.960 0.605 0.000 0.217 111 G C 1.482 176.350 174.900 -0.053 0.000 1.158 111 G CA 0.564 45.597 45.100 -0.111 0.000 0.771 111 G HN 0.559 nan 8.290 nan 0.000 0.545 112 G N 0.234 109.085 108.800 0.085 0.000 2.394 112 G HA2 -0.078 4.245 3.960 0.605 0.000 0.215 112 G HA3 -0.078 4.245 3.960 0.605 0.000 0.215 112 G C 1.773 176.834 174.900 0.269 0.000 1.165 112 G CA 1.078 46.331 45.100 0.254 0.000 0.784 112 G HN 0.297 nan 8.290 nan 0.000 0.535 113 V N 1.120 121.186 119.914 0.253 0.000 2.295 113 V HA -0.190 4.293 4.120 0.605 0.000 0.246 113 V C 3.185 179.329 176.094 0.084 0.000 1.049 113 V CA 2.407 64.847 62.300 0.233 0.000 1.024 113 V CB -0.927 31.020 31.823 0.206 0.000 0.648 113 V HN 0.383 nan 8.190 nan 0.000 0.447 114 T N 0.317 114.815 114.554 -0.093 0.000 2.746 114 T HA -0.169 4.543 4.350 0.605 0.000 0.267 114 T C 2.044 176.602 174.700 -0.237 0.000 1.039 114 T CA 1.599 63.480 62.100 -0.364 0.000 1.142 114 T CB -0.439 67.998 68.868 -0.719 0.000 0.866 114 T HN 0.575 nan 8.240 nan 0.000 0.444 115 A N 1.013 123.736 122.820 -0.162 0.000 1.877 115 A HA -0.058 4.624 4.320 0.605 0.000 0.216 115 A C 2.600 180.123 177.584 -0.102 0.000 1.186 115 A CA 1.432 53.396 52.037 -0.122 0.000 0.620 115 A CB -1.084 17.860 19.000 -0.093 0.000 0.822 115 A HN 0.346 nan 8.150 nan 0.000 0.443 116 V N 0.130 119.962 119.914 -0.137 0.000 2.332 116 V HA -0.333 4.150 4.120 0.605 0.000 0.248 116 V C 2.685 178.612 176.094 -0.277 0.000 1.055 116 V CA 2.334 64.443 62.300 -0.317 0.000 1.038 116 V CB -0.905 30.621 31.823 -0.496 0.000 0.651 116 V HN 0.642 nan 8.190 nan 0.000 0.450 117 Q N -0.796 118.932 119.800 -0.119 0.000 2.079 117 Q HA -0.176 4.527 4.340 0.605 0.000 0.200 117 Q C 2.319 178.335 176.000 0.027 0.000 0.974 117 Q CA 1.200 56.989 55.803 -0.022 0.000 0.840 117 Q CB -0.182 28.662 28.738 0.176 0.000 0.898 117 Q HN 0.581 nan 8.270 nan 0.000 0.430 118 E N 0.471 120.685 120.200 0.023 0.000 2.204 118 E HA -0.081 4.632 4.350 0.605 0.000 0.194 118 E C 1.405 178.023 176.600 0.030 0.000 0.989 118 E CA 0.852 57.271 56.400 0.031 0.000 0.824 118 E CB -0.006 29.678 29.700 -0.027 0.000 0.756 118 E HN 0.437 nan 8.360 nan 0.000 0.477 119 M N 0.223 119.829 119.600 0.010 0.000 2.654 119 M HA 0.023 4.866 4.480 0.605 0.000 0.217 119 M C -0.249 176.104 176.300 0.089 0.000 1.183 119 M CA 0.318 55.649 55.300 0.052 0.000 0.991 119 M CB -0.048 32.592 32.600 0.067 0.000 1.749 119 M HN -0.041 nan 8.290 nan 0.000 0.475 120 Q N -1.129 118.710 119.800 0.065 0.000 2.503 120 Q HA -0.142 4.561 4.340 0.605 0.000 0.267 120 Q C 0.493 176.567 176.000 0.124 0.000 1.030 120 Q CA 0.277 56.148 55.803 0.112 0.000 1.041 120 Q CB -2.180 26.651 28.738 0.155 0.000 1.406 120 Q HN 0.763 nan 8.270 nan 0.000 0.524 121 G N 1.060 109.769 108.800 -0.152 0.000 2.535 121 G HA2 0.505 4.827 3.960 0.605 0.000 0.282 121 G HA3 0.505 4.827 3.960 0.605 0.000 0.282 121 G C -2.185 172.264 174.900 -0.750 0.000 1.350 121 G CA -0.766 43.879 45.100 -0.759 0.000 1.039 121 G HN 0.044 nan 8.290 nan 0.000 0.509 122 P HA 0.165 nan 4.420 nan 0.000 0.272 122 P C -0.559 176.570 177.300 -0.284 0.000 1.240 122 P CA -0.384 62.386 63.100 -0.549 0.000 0.791 122 P CB 0.700 32.051 31.700 -0.580 0.000 0.978 123 K N 1.529 121.870 120.400 -0.097 0.000 2.382 123 K HA 0.271 4.953 4.320 0.605 0.000 0.275 123 K C 0.201 176.782 176.600 -0.030 0.000 1.009 123 K CA -0.009 56.258 56.287 -0.034 0.000 0.970 123 K CB 0.144 32.643 32.500 -0.001 0.000 0.934 123 K HN 0.432 nan 8.250 nan 0.000 0.479 124 I N 4.945 125.537 120.570 0.036 0.000 2.437 124 I HA 0.211 4.744 4.170 0.605 0.000 0.279 124 I C -2.337 173.854 176.117 0.122 0.000 1.028 124 I CA -2.508 58.844 61.300 0.087 0.000 1.142 124 I CB 1.274 39.391 38.000 0.194 0.000 1.266 124 I HN 0.119 nan 8.210 nan 0.000 0.461 125 P HA 0.015 nan 4.420 nan 0.000 0.267 125 P C -1.045 176.323 177.300 0.114 0.000 1.200 125 P CA 0.284 63.394 63.100 0.017 0.000 0.772 125 P CB 0.574 32.227 31.700 -0.079 0.000 0.855 126 W N 3.528 124.749 121.300 -0.131 0.000 3.129 126 W HA 0.463 5.483 4.660 0.600 0.000 0.333 126 W C -1.208 175.179 176.519 -0.221 0.000 1.141 126 W CA -0.584 56.715 57.345 -0.078 0.000 1.224 126 W CB 1.694 31.259 29.460 0.176 0.000 1.393 126 W HN 0.202 nan 8.180 nan 0.000 0.499 127 R N 4.159 123.979 120.500 -1.134 0.000 2.637 127 R HA 0.638 5.341 4.340 0.605 0.000 0.291 127 R C -0.119 175.194 176.300 -1.645 0.000 0.963 127 R CA -0.702 54.673 56.100 -1.209 0.000 0.901 127 R CB 1.404 31.055 30.300 -1.082 0.000 1.160 127 R HN 0.674 nan 8.270 nan 0.000 0.457 128 C N -0.916 117.648 119.300 -1.227 0.000 2.352 128 C HA 0.913 5.736 4.460 0.605 0.000 0.387 128 C C 1.331 176.156 174.990 -0.275 0.000 1.294 128 C CA 0.428 58.895 59.018 -0.920 0.000 2.137 128 C CB 0.595 27.956 27.740 -0.633 0.000 2.146 128 C HN 1.035 nan 8.230 nan 0.000 0.559 129 G N 0.253 109.010 108.800 -0.073 0.000 2.192 129 G HA2 -0.121 4.202 3.960 0.605 0.000 0.193 129 G HA3 -0.121 4.202 3.960 0.605 0.000 0.193 129 G C 0.015 174.865 174.900 -0.083 0.000 0.999 129 G CA -0.217 44.889 45.100 0.010 0.000 0.659 129 G HN 0.972 nan 8.290 nan 0.000 0.503 130 R N -0.098 120.299 120.500 -0.171 0.000 2.623 130 R HA 0.455 5.158 4.340 0.605 0.000 0.271 130 R C -0.124 175.842 176.300 -0.555 0.000 1.043 130 R CA 0.233 56.049 56.100 -0.473 0.000 1.083 130 R CB 1.100 31.229 30.300 -0.286 0.000 0.974 130 R HN 0.099 nan 8.270 nan 0.000 0.436 131 V N 2.864 122.110 119.914 -1.114 0.000 2.588 131 V HA 0.102 4.585 4.120 0.605 0.000 0.304 131 V C -0.484 175.363 176.094 -0.411 0.000 1.042 131 V CA -0.986 60.987 62.300 -0.545 0.000 0.877 131 V CB 1.982 33.624 31.823 -0.301 0.000 0.996 131 V HN 0.675 nan 8.190 nan 0.000 0.425 132 D N 2.987 123.298 120.400 -0.148 0.000 2.443 132 D HA 0.385 5.388 4.640 0.605 0.000 0.239 132 D C 0.478 176.810 176.300 0.052 0.000 1.136 132 D CA 0.489 54.468 54.000 -0.035 0.000 0.879 132 D CB 1.198 42.016 40.800 0.031 0.000 1.195 132 D HN 0.808 nan 8.370 nan 0.000 0.443 133 T N -1.095 113.543 114.554 0.141 0.000 2.930 133 T HA 0.718 5.431 4.350 0.605 0.000 0.290 133 T C -2.743 172.121 174.700 0.274 0.000 1.052 133 T CA -2.107 60.105 62.100 0.188 0.000 1.017 133 T CB 1.888 70.865 68.868 0.183 0.000 1.137 133 T HN -0.051 nan 8.240 nan 0.000 0.511 134 P HA 0.298 nan 4.420 nan 0.000 0.274 134 P C 0.848 178.003 177.300 -0.242 0.000 1.256 134 P CA -0.477 62.660 63.100 0.063 0.000 0.795 134 P CB 0.491 32.192 31.700 0.002 0.000 1.038 135 E N 0.786 120.489 120.200 -0.829 0.000 2.147 135 E HA -0.294 4.419 4.350 0.605 0.000 0.199 135 E C 1.051 177.329 176.600 -0.536 0.000 1.005 135 E CA 1.815 57.385 56.400 -1.385 0.000 0.810 135 E CB -0.218 28.757 29.700 -1.208 0.000 0.736 135 E HN 0.514 nan 8.360 nan 0.000 0.460 136 D N -0.827 119.402 120.400 -0.285 0.000 2.378 136 D HA -0.112 4.891 4.640 0.605 0.000 0.227 136 D C 1.518 177.777 176.300 -0.068 0.000 1.012 136 D CA 1.321 55.233 54.000 -0.148 0.000 0.905 136 D CB -0.497 40.247 40.800 -0.093 0.000 0.895 136 D HN 0.238 nan 8.370 nan 0.000 0.532 137 T N -3.782 110.750 114.554 -0.036 0.000 3.107 137 T HA 0.058 4.771 4.350 0.605 0.000 0.249 137 T C 0.726 175.480 174.700 0.089 0.000 1.096 137 T CA -0.321 61.816 62.100 0.062 0.000 1.012 137 T CB -0.732 68.217 68.868 0.135 0.000 0.977 137 T HN -0.086 nan 8.240 nan 0.000 0.527 138 T N 5.758 120.339 114.554 0.045 0.000 2.853 138 T HA 0.273 4.986 4.350 0.605 0.000 0.298 138 T C -2.276 172.466 174.700 0.070 0.000 0.978 138 T CA -0.820 61.341 62.100 0.102 0.000 1.152 138 T CB 0.804 69.714 68.868 0.070 0.000 0.914 138 T HN 0.331 nan 8.240 nan 0.000 0.539 139 P HA 0.255 nan 4.420 nan 0.000 0.274 139 P C -0.448 176.874 177.300 0.038 0.000 1.231 139 P CA -0.611 62.528 63.100 0.065 0.000 0.790 139 P CB 0.745 32.496 31.700 0.086 0.000 0.951 140 D N 1.213 121.625 120.400 0.019 0.000 2.368 140 D HA 0.073 5.076 4.640 0.605 0.000 0.240 140 D C 0.536 176.844 176.300 0.013 0.000 1.169 140 D CA 0.390 54.394 54.000 0.007 0.000 0.906 140 D CB 0.091 40.892 40.800 0.002 0.000 1.187 140 D HN 0.256 nan 8.370 nan 0.000 0.435 141 N N -0.143 118.561 118.700 0.006 0.000 2.344 141 N HA 0.309 5.412 4.740 0.605 0.000 0.236 141 N C 1.255 176.779 175.510 0.024 0.000 1.279 141 N CA 0.922 53.980 53.050 0.013 0.000 0.882 141 N CB 0.592 39.084 38.487 0.008 0.000 1.110 141 N HN 0.606 nan 8.380 nan 0.000 0.436 142 G N 0.102 108.921 108.800 0.032 0.000 2.168 142 G HA2 -0.249 4.074 3.960 0.605 0.000 0.197 142 G HA3 -0.249 4.074 3.960 0.605 0.000 0.197 142 G C 0.820 175.771 174.900 0.085 0.000 0.997 142 G CA -0.083 45.051 45.100 0.056 0.000 0.658 142 G HN 0.556 nan 8.290 nan 0.000 0.513 143 R N -0.630 119.911 120.500 0.067 0.000 2.300 143 R HA 0.421 5.124 4.340 0.605 0.000 0.199 143 R C 1.038 177.453 176.300 0.191 0.000 0.920 143 R CA 0.085 56.245 56.100 0.099 0.000 1.046 143 R CB 0.230 30.554 30.300 0.041 0.000 0.984 143 R HN 0.399 nan 8.270 nan 0.000 0.493 144 L N 1.838 123.098 121.223 0.060 0.000 2.387 144 L HA 0.398 5.101 4.340 0.605 0.000 0.266 144 L C -2.012 174.813 176.870 -0.075 0.000 1.059 144 L CA -2.292 52.508 54.840 -0.066 0.000 0.801 144 L CB 0.810 42.599 42.059 -0.450 0.000 1.223 144 L HN -0.126 nan 8.230 nan 0.000 0.456 145 P HA 0.198 nan 4.420 nan 0.000 0.281 145 P C -1.507 175.763 177.300 -0.050 0.000 1.249 145 P CA -0.585 62.209 63.100 -0.510 0.000 0.810 145 P CB 1.023 32.056 31.700 -1.112 0.000 1.008 146 D N 0.415 120.850 120.400 0.059 0.000 2.283 146 D HA 0.310 5.313 4.640 0.605 0.000 0.248 146 D C 0.876 177.175 176.300 -0.001 0.000 1.072 146 D CA -0.340 53.662 54.000 0.004 0.000 0.929 146 D CB 1.279 41.986 40.800 -0.154 0.000 1.182 146 D HN 0.335 nan 8.370 nan 0.000 0.433 147 A N 1.182 124.033 122.820 0.052 0.000 2.267 147 A HA -0.032 4.651 4.320 0.605 0.000 0.213 147 A C 0.994 178.585 177.584 0.012 0.000 1.192 147 A CA 0.093 52.139 52.037 0.014 0.000 0.851 147 A CB 0.082 18.994 19.000 -0.147 0.000 0.881 147 A HN 0.497 nan 8.150 nan 0.000 0.494 148 D N -0.584 119.841 120.400 0.042 0.000 2.340 148 D HA 0.069 5.072 4.640 0.605 0.000 0.217 148 D C 0.377 176.685 176.300 0.015 0.000 1.081 148 D CA 0.171 54.218 54.000 0.079 0.000 0.842 148 D CB 0.207 41.071 40.800 0.107 0.000 0.934 148 D HN 0.074 nan 8.370 nan 0.000 0.511 149 K N 0.690 121.054 120.400 -0.060 0.000 2.416 149 K HA 0.325 5.008 4.320 0.605 0.000 0.244 149 K C 0.222 176.897 176.600 0.126 0.000 1.044 149 K CA -0.506 55.738 56.287 -0.071 0.000 0.972 149 K CB 0.830 33.033 32.500 -0.495 0.000 1.286 149 K HN 0.126 nan 8.250 nan 0.000 0.500 150 D N -1.620 118.902 120.400 0.202 0.000 2.588 150 D HA 0.349 5.351 4.640 0.605 0.000 0.268 150 D C 0.704 177.200 176.300 0.326 0.000 1.176 150 D CA -0.610 53.539 54.000 0.249 0.000 1.080 150 D CB 0.127 41.051 40.800 0.208 0.000 1.186 150 D HN 0.313 nan 8.370 nan 0.000 0.619 151 A N -0.574 122.426 122.820 0.300 0.000 1.969 151 A HA -0.145 4.538 4.320 0.605 0.000 0.218 151 A C 1.734 179.526 177.584 0.346 0.000 1.169 151 A CA 2.027 54.296 52.037 0.386 0.000 0.635 151 A CB -1.045 18.155 19.000 0.333 0.000 0.810 151 A HN 0.687 nan 8.150 nan 0.000 0.445 152 D N -1.862 118.689 120.400 0.251 0.000 2.117 152 D HA -0.210 4.792 4.640 0.605 0.000 0.197 152 D C 1.688 178.146 176.300 0.263 0.000 0.987 152 D CA 1.488 55.612 54.000 0.207 0.000 0.829 152 D CB -0.278 40.618 40.800 0.160 0.000 0.961 152 D HN 0.531 nan 8.370 nan 0.000 0.460 153 Y N 0.375 120.793 120.300 0.197 0.000 2.128 153 Y HA -0.201 4.703 4.550 0.590 0.000 0.284 153 Y C 2.084 178.162 175.900 0.296 0.000 1.154 153 Y CA 1.530 59.759 58.100 0.215 0.000 1.149 153 Y CB -0.478 38.090 38.460 0.180 0.000 0.976 153 Y HN -0.091 nan 8.280 nan 0.000 0.505 154 V N 1.120 121.267 119.914 0.388 0.000 2.287 154 V HA -0.334 4.149 4.120 0.605 0.000 0.248 154 V C 2.568 178.944 176.094 0.470 0.000 1.053 154 V CA 2.393 64.943 62.300 0.416 0.000 1.027 154 V CB -0.789 31.320 31.823 0.477 0.000 0.646 154 V HN 0.398 nan 8.190 nan 0.000 0.447 155 R N -0.308 120.451 120.500 0.431 0.000 2.073 155 R HA -0.171 4.532 4.340 0.605 0.000 0.234 155 R C 2.363 178.810 176.300 0.245 0.000 1.134 155 R CA 2.178 58.503 56.100 0.375 0.000 0.952 155 R CB -0.507 29.922 30.300 0.214 0.000 0.850 155 R HN 0.525 nan 8.270 nan 0.000 0.433 156 T N 0.642 115.282 114.554 0.145 0.000 2.777 156 T HA -0.152 4.561 4.350 0.605 0.000 0.266 156 T C 1.295 175.989 174.700 -0.009 0.000 1.040 156 T CA 1.437 63.572 62.100 0.058 0.000 1.141 156 T CB -0.366 68.523 68.868 0.036 0.000 0.868 156 T HN 0.294 nan 8.240 nan 0.000 0.444 157 F N 1.085 120.906 119.950 -0.216 0.000 2.069 157 F HA -0.084 4.390 4.527 -0.089 0.000 0.298 157 F C 1.649 177.334 175.800 -0.192 0.000 1.113 157 F CA 1.332 59.127 58.000 -0.340 0.000 1.214 157 F CB -0.504 38.118 39.000 -0.629 0.000 0.978 157 F HN 0.129 nan 8.300 nan 0.000 0.474 158 F N 0.555 120.576 119.950 0.120 0.000 2.604 158 F HA -0.079 4.888 4.527 0.734 0.000 0.298 158 F C 2.319 178.116 175.800 -0.005 0.000 1.131 158 F CA 0.754 58.813 58.000 0.099 0.000 1.457 158 F CB -0.463 38.684 39.000 0.245 0.000 1.095 158 F HN 0.068 nan 8.300 nan 0.000 0.574 159 Q N -0.230 119.635 119.800 0.108 0.000 2.226 159 Q HA -0.203 4.500 4.340 0.605 0.000 0.204 159 Q C 2.268 178.233 176.000 -0.058 0.000 0.975 159 Q CA 0.909 56.743 55.803 0.052 0.000 0.866 159 Q CB -0.182 28.579 28.738 0.038 0.000 0.915 159 Q HN 0.358 nan 8.270 nan 0.000 0.440 160 R N 0.525 120.916 120.500 -0.182 0.000 2.148 160 R HA -0.062 4.641 4.340 0.605 0.000 0.227 160 R C 1.290 177.432 176.300 -0.263 0.000 1.103 160 R CA 0.765 56.696 56.100 -0.283 0.000 0.983 160 R CB 0.109 30.179 30.300 -0.384 0.000 0.874 160 R HN 0.254 nan 8.270 nan 0.000 0.451 161 L N 0.716 121.916 121.223 -0.038 0.000 2.653 161 L HA 0.099 4.801 4.340 0.605 0.000 0.231 161 L C 0.173 177.306 176.870 0.438 0.000 1.153 161 L CA -0.189 54.849 54.840 0.330 0.000 0.933 161 L CB -0.161 42.140 42.059 0.405 0.000 1.175 161 L HN 0.241 nan 8.230 nan 0.000 0.473 162 N N 0.928 119.766 118.700 0.231 0.000 2.754 162 N HA -0.186 4.917 4.740 0.605 0.000 0.248 162 N C -0.495 175.132 175.510 0.195 0.000 1.093 162 N CA 0.760 53.933 53.050 0.204 0.000 0.699 162 N CB -0.409 38.249 38.487 0.285 0.000 1.016 162 N HN 0.110 nan 8.380 nan 0.000 0.552 163 M N 0.618 120.352 119.600 0.222 0.000 2.364 163 M HA 0.340 5.183 4.480 0.605 0.000 0.334 163 M C 0.686 177.076 176.300 0.149 0.000 1.107 163 M CA -0.711 54.694 55.300 0.175 0.000 0.988 163 M CB 1.436 34.153 32.600 0.195 0.000 1.673 163 M HN 0.324 nan 8.290 nan 0.000 0.441 164 N N 1.031 119.792 118.700 0.101 0.000 2.476 164 N HA 0.239 5.341 4.740 0.605 0.000 0.287 164 N C 0.098 175.678 175.510 0.116 0.000 1.262 164 N CA -0.347 52.764 53.050 0.101 0.000 0.980 164 N CB 0.428 38.959 38.487 0.074 0.000 1.163 164 N HN 0.358 nan 8.380 nan 0.000 0.592 165 D N -0.736 119.747 120.400 0.139 0.000 2.117 165 D HA -0.137 4.866 4.640 0.605 0.000 0.197 165 D C 1.724 178.139 176.300 0.191 0.000 0.987 165 D CA 1.207 55.354 54.000 0.245 0.000 0.829 165 D CB -0.128 40.780 40.800 0.179 0.000 0.961 165 D HN 0.630 nan 8.370 nan 0.000 0.460 166 R N 0.792 121.367 120.500 0.125 0.000 2.075 166 R HA -0.103 4.600 4.340 0.605 0.000 0.232 166 R C 1.870 178.259 176.300 0.148 0.000 1.126 166 R CA 1.248 57.428 56.100 0.134 0.000 0.963 166 R CB 0.046 30.412 30.300 0.111 0.000 0.858 166 R HN 0.179 nan 8.270 nan 0.000 0.435 167 E N -0.360 119.883 120.200 0.072 0.000 2.106 167 E HA -0.145 4.568 4.350 0.605 0.000 0.192 167 E C 1.971 178.503 176.600 -0.114 0.000 0.984 167 E CA 1.329 57.732 56.400 0.004 0.000 0.806 167 E CB 0.125 29.823 29.700 -0.004 0.000 0.750 167 E HN 0.152 nan 8.360 nan 0.000 0.458 168 V N 0.701 120.501 119.914 -0.190 0.000 2.261 168 V HA -0.238 4.245 4.120 0.605 0.000 0.246 168 V C 2.299 178.201 176.094 -0.320 0.000 1.047 168 V CA 1.401 63.399 62.300 -0.503 0.000 1.015 168 V CB -0.319 31.260 31.823 -0.406 0.000 0.642 168 V HN 0.141 nan 8.190 nan 0.000 0.446 169 V N 0.227 120.088 119.914 -0.088 0.000 2.343 169 V HA -0.246 4.237 4.120 0.605 0.000 0.247 169 V C 2.670 178.945 176.094 0.303 0.000 1.051 169 V CA 1.971 64.316 62.300 0.075 0.000 1.036 169 V CB -1.119 30.805 31.823 0.170 0.000 0.654 169 V HN 0.560 nan 8.190 nan 0.000 0.451 170 A N -0.261 122.772 122.820 0.355 0.000 1.877 170 A HA -0.149 4.534 4.320 0.605 0.000 0.216 170 A C 2.213 180.007 177.584 0.350 0.000 1.186 170 A CA 1.737 53.983 52.037 0.348 0.000 0.620 170 A CB -0.545 18.569 19.000 0.189 0.000 0.822 170 A HN 0.492 nan 8.150 nan 0.000 0.443 171 L N -1.845 119.399 121.223 0.034 0.000 2.083 171 L HA -0.175 4.528 4.340 0.605 0.000 0.209 171 L C 2.681 179.429 176.870 -0.203 0.000 1.083 171 L CA 1.472 56.270 54.840 -0.070 0.000 0.752 171 L CB -0.350 41.519 42.059 -0.316 0.000 0.899 171 L HN 0.383 nan 8.230 nan 0.000 0.433 172 M N -0.065 119.305 119.600 -0.383 0.000 2.358 172 M HA -0.071 4.772 4.480 0.605 0.000 0.264 172 M C 1.911 177.499 176.300 -1.188 0.000 1.064 172 M CA 1.211 56.052 55.300 -0.765 0.000 1.093 172 M CB -0.591 31.672 32.600 -0.562 0.000 1.401 172 M HN 0.161 nan 8.290 nan 0.000 0.440 173 G N -1.088 107.300 108.800 -0.686 0.000 2.559 173 G HA2 -0.026 4.297 3.960 0.605 0.000 0.216 173 G HA3 -0.026 4.297 3.960 0.605 0.000 0.216 173 G C 1.461 175.850 174.900 -0.852 0.000 1.126 173 G CA 0.680 45.186 45.100 -0.989 0.000 0.778 173 G HN 0.596 nan 8.290 nan 0.000 0.543 174 A N 0.080 122.523 122.820 -0.627 0.000 2.178 174 A HA -0.025 4.658 4.320 0.605 0.000 0.218 174 A C 1.753 178.931 177.584 -0.677 0.000 1.157 174 A CA 0.980 52.675 52.037 -0.569 0.000 0.689 174 A CB -0.684 18.171 19.000 -0.243 0.000 0.787 174 A HN 0.620 nan 8.150 nan 0.000 0.465 175 H N -0.942 117.421 119.070 -1.178 0.000 2.567 175 H HA 0.087 5.003 4.556 0.601 0.000 0.276 175 H C 2.250 176.918 175.328 -1.101 0.000 1.016 175 H CA 0.074 55.150 56.048 -1.620 0.000 1.186 175 H CB 0.145 28.587 29.762 -2.200 0.000 1.351 175 H HN 0.611 nan 8.280 nan 0.000 0.605 176 A N 1.052 123.488 122.820 -0.640 0.000 1.978 176 A HA -0.104 4.578 4.320 0.605 0.000 0.220 176 A C 1.094 178.572 177.584 -0.177 0.000 1.170 176 A CA 0.760 52.607 52.037 -0.317 0.000 0.636 176 A CB -0.339 18.414 19.000 -0.411 0.000 0.810 176 A HN 0.228 nan 8.150 nan 0.000 0.448 177 L N -1.267 119.812 121.223 -0.239 0.000 2.350 177 L HA 0.538 5.241 4.340 0.605 0.000 0.275 177 L C 1.349 178.283 176.870 0.107 0.000 1.099 177 L CA 0.191 54.993 54.840 -0.064 0.000 0.808 177 L CB 0.660 42.677 42.059 -0.070 0.000 1.149 177 L HN 0.621 nan 8.230 nan 0.000 0.442 178 G N 2.671 111.564 108.800 0.155 0.000 2.528 178 G HA2 -0.243 4.080 3.960 0.605 0.000 0.262 178 G HA3 -0.243 4.080 3.960 0.605 0.000 0.262 178 G C -0.623 174.429 174.900 0.253 0.000 1.200 178 G CA 0.358 45.583 45.100 0.208 0.000 0.951 178 G HN 0.994 nan 8.290 nan 0.000 0.566 179 K N -1.681 118.835 120.400 0.194 0.000 2.642 179 K HA 0.626 5.309 4.320 0.605 0.000 0.290 179 K C -0.439 175.907 176.600 -0.423 0.000 1.006 179 K CA -0.193 55.972 56.287 -0.203 0.000 0.869 179 K CB 0.950 33.246 32.500 -0.340 0.000 1.499 179 K HN 1.401 nan 8.250 nan 0.000 0.403 180 T N -0.628 113.518 114.554 -0.680 0.000 2.909 180 T HA 0.402 5.115 4.350 0.605 0.000 0.289 180 T C -0.644 173.800 174.700 -0.426 0.000 1.005 180 T CA -0.378 61.482 62.100 -0.401 0.000 1.084 180 T CB 0.324 68.995 68.868 -0.328 0.000 0.975 180 T HN 0.597 nan 8.240 nan 0.000 0.509 181 H N 1.653 120.724 119.070 0.002 0.000 2.589 181 H HA 0.420 5.337 4.556 0.602 0.000 0.335 181 H C 0.700 176.035 175.328 0.011 0.000 1.019 181 H CA -0.928 55.119 56.048 -0.002 0.000 1.213 181 H CB 1.572 31.340 29.762 0.010 0.000 1.472 181 H HN 0.471 nan 8.280 nan 0.000 0.508 182 L N 2.264 123.533 121.223 0.077 0.000 2.043 182 L HA -0.197 4.506 4.340 0.605 0.000 0.212 182 L C 1.860 178.751 176.870 0.034 0.000 1.075 182 L CA 1.840 56.694 54.840 0.022 0.000 0.752 182 L CB -0.173 41.877 42.059 -0.015 0.000 0.891 182 L HN 0.560 nan 8.230 nan 0.000 0.432 183 K N -0.790 119.642 120.400 0.054 0.000 2.211 183 K HA -0.097 4.586 4.320 0.605 0.000 0.203 183 K C 1.709 178.345 176.600 0.060 0.000 1.050 183 K CA 1.047 57.359 56.287 0.042 0.000 0.945 183 K CB -0.223 32.297 32.500 0.034 0.000 0.732 183 K HN 0.445 nan 8.250 nan 0.000 0.451 184 N N 0.224 118.985 118.700 0.101 0.000 2.220 184 N HA -0.078 5.024 4.740 0.605 0.000 0.182 184 N C 1.664 177.253 175.510 0.133 0.000 1.023 184 N CA 1.567 54.688 53.050 0.118 0.000 0.856 184 N CB 0.131 38.712 38.487 0.156 0.000 0.997 184 N HN 0.173 nan 8.380 nan 0.000 0.429 185 S N -2.546 113.245 115.700 0.152 0.000 2.687 185 S HA 0.389 5.222 4.470 0.605 0.000 0.247 185 S C 1.208 175.861 174.600 0.088 0.000 1.050 185 S CA 0.402 58.719 58.200 0.196 0.000 1.063 185 S CB 1.036 64.433 63.200 0.328 0.000 1.039 185 S HN 0.356 nan 8.310 nan 0.000 0.580 186 G N 0.370 109.146 108.800 -0.040 0.000 2.141 186 G HA2 -0.231 4.092 3.960 0.605 0.000 0.242 186 G HA3 -0.231 4.092 3.960 0.605 0.000 0.242 186 G C -0.289 174.251 174.900 -0.600 0.000 0.982 186 G CA 0.357 45.287 45.100 -0.283 0.000 0.662 186 G HN 0.563 nan 8.290 nan 0.000 0.527 187 Y N -0.540 119.749 120.300 -0.018 0.000 2.536 187 Y HA 0.708 5.619 4.550 0.602 0.000 0.347 187 Y C 0.076 175.912 175.900 -0.107 0.000 1.000 187 Y CA -1.178 56.882 58.100 -0.066 0.000 1.051 187 Y CB 2.216 40.627 38.460 -0.081 0.000 1.259 187 Y HN 0.161 nan 8.280 nan 0.000 0.468 188 E N 0.855 121.061 120.200 0.010 0.000 2.275 188 E HA 0.703 5.416 4.350 0.605 0.000 0.270 188 E C -0.631 175.885 176.600 -0.139 0.000 0.882 188 E CA -0.299 56.054 56.400 -0.078 0.000 0.758 188 E CB 1.803 31.470 29.700 -0.056 0.000 1.195 188 E HN 0.921 nan 8.360 nan 0.000 0.419 189 G N 3.599 112.263 108.800 -0.227 0.000 2.362 189 G HA2 0.094 4.417 3.960 0.605 0.000 0.656 189 G HA3 0.094 4.417 3.960 0.605 0.000 0.656 189 G C -3.075 171.610 174.900 -0.359 0.000 1.376 189 G CA -0.537 44.438 45.100 -0.208 0.000 0.971 189 G HN 0.484 nan 8.290 nan 0.000 0.636 190 P HA 0.308 nan 4.420 nan 0.000 0.282 190 P C 0.447 177.712 177.300 -0.059 0.000 1.259 190 P CA -0.596 62.429 63.100 -0.126 0.000 0.826 190 P CB 0.965 32.695 31.700 0.051 0.000 1.064 191 W N 0.608 121.910 121.300 0.004 0.000 3.003 191 W HA 0.228 5.247 4.660 0.599 0.000 0.257 191 W C 0.873 177.273 176.519 -0.198 0.000 1.308 191 W CA 0.502 57.867 57.345 0.033 0.000 1.529 191 W CB 0.485 29.991 29.460 0.076 0.000 1.115 191 W HN 0.508 nan 8.180 nan 0.000 0.659 192 G N -1.567 107.097 108.800 -0.226 0.000 2.489 192 G HA2 0.389 4.711 3.960 0.605 0.000 0.305 192 G HA3 0.389 4.711 3.960 0.605 0.000 0.305 192 G C -0.007 174.586 174.900 -0.512 0.000 1.311 192 G CA -0.031 44.536 45.100 -0.888 0.000 0.813 192 G HN -0.135 nan 8.290 nan 0.000 0.480 193 A N -0.821 121.764 122.820 -0.392 0.000 1.911 193 A HA 0.610 5.293 4.320 0.605 0.000 0.212 193 A C 1.792 179.372 177.584 -0.008 0.000 1.189 193 A CA 1.919 53.938 52.037 -0.029 0.000 0.639 193 A CB -0.457 18.587 19.000 0.073 0.000 0.839 193 A HN 1.952 nan 8.150 nan 0.000 0.449 194 A N 1.636 124.435 122.820 -0.035 0.000 3.015 194 A HA 0.386 5.068 4.320 0.605 0.000 0.293 194 A C 0.440 178.022 177.584 -0.005 0.000 1.572 194 A CA -0.127 51.910 52.037 -0.001 0.000 1.274 194 A CB -0.753 18.249 19.000 0.003 0.000 1.156 194 A HN 0.554 nan 8.150 nan 0.000 0.562 195 N N 0.587 119.300 118.700 0.020 0.000 2.235 195 N HA -0.035 5.068 4.740 0.605 0.000 0.209 195 N C -0.108 175.430 175.510 0.047 0.000 1.122 195 N CA 0.123 53.192 53.050 0.032 0.000 0.845 195 N CB 0.000 38.529 38.487 0.070 0.000 1.004 195 N HN 0.516 nan 8.380 nan 0.000 0.499 196 N N -0.743 117.988 118.700 0.052 0.000 2.365 196 N HA 0.154 5.257 4.740 0.605 0.000 0.257 196 N C -1.293 174.258 175.510 0.069 0.000 1.287 196 N CA -0.526 52.561 53.050 0.063 0.000 0.882 196 N CB 0.442 38.975 38.487 0.076 0.000 1.250 196 N HN -0.089 nan 8.380 nan 0.000 0.507 197 V N 1.127 121.078 119.914 0.062 0.000 2.638 197 V HA 0.425 4.908 4.120 0.605 0.000 0.306 197 V C -1.167 174.987 176.094 0.101 0.000 1.052 197 V CA -1.017 61.339 62.300 0.094 0.000 0.885 197 V CB 1.901 33.776 31.823 0.087 0.000 0.999 197 V HN 0.226 nan 8.190 nan 0.000 0.424 198 F N 5.371 125.316 119.950 -0.009 0.000 2.421 198 F HA 0.615 5.502 4.527 0.601 0.000 0.358 198 F C 0.620 176.507 175.800 0.145 0.000 1.115 198 F CA 0.378 58.341 58.000 -0.061 0.000 1.160 198 F CB 0.761 39.614 39.000 -0.245 0.000 1.123 198 F HN 0.700 nan 8.300 nan 0.000 0.508 199 T N 1.399 115.928 114.554 -0.040 0.000 2.778 199 T HA 0.248 4.961 4.350 0.605 0.000 0.293 199 T C 0.018 174.780 174.700 0.105 0.000 1.144 199 T CA -0.886 61.334 62.100 0.201 0.000 1.010 199 T CB 1.300 70.228 68.868 0.100 0.000 1.325 199 T HN 0.488 nan 8.240 nan 0.000 0.515 200 N N -0.372 118.438 118.700 0.183 0.000 2.322 200 N HA 0.038 5.141 4.740 0.605 0.000 0.216 200 N C 0.859 176.356 175.510 -0.022 0.000 1.144 200 N CA -0.093 52.965 53.050 0.012 0.000 0.830 200 N CB -0.054 38.509 38.487 0.127 0.000 1.034 200 N HN 0.856 nan 8.380 nan 0.000 0.484 201 E N 0.083 120.243 120.200 -0.065 0.000 2.160 201 E HA -0.225 4.488 4.350 0.605 0.000 0.195 201 E C 1.060 177.607 176.600 -0.088 0.000 0.991 201 E CA 0.724 57.089 56.400 -0.059 0.000 0.810 201 E CB -0.194 29.460 29.700 -0.076 0.000 0.742 201 E HN 0.427 nan 8.360 nan 0.000 0.466 202 F N 0.240 119.942 119.950 -0.412 0.000 2.126 202 F HA -0.254 4.637 4.527 0.607 0.000 0.299 202 F C 1.485 177.021 175.800 -0.441 0.000 1.096 202 F CA 1.692 59.397 58.000 -0.491 0.000 1.255 202 F CB -0.360 38.141 39.000 -0.832 0.000 0.997 202 F HN 0.075 nan 8.300 nan 0.000 0.479 203 Y N -0.188 120.037 120.300 -0.125 0.000 2.263 203 Y HA -0.098 4.814 4.550 0.603 0.000 0.292 203 Y C 2.284 178.103 175.900 -0.136 0.000 1.130 203 Y CA 0.976 58.965 58.100 -0.185 0.000 1.179 203 Y CB -0.580 37.823 38.460 -0.095 0.000 0.998 203 Y HN 0.040 nan 8.280 nan 0.000 0.532 204 L N -0.106 121.154 121.223 0.061 0.000 2.046 204 L HA -0.240 4.463 4.340 0.605 0.000 0.208 204 L C 1.919 178.818 176.870 0.049 0.000 1.077 204 L CA 1.185 56.053 54.840 0.047 0.000 0.747 204 L CB -0.444 41.639 42.059 0.041 0.000 0.896 204 L HN 0.246 nan 8.230 nan 0.000 0.432 205 N N -0.206 118.517 118.700 0.039 0.000 2.171 205 N HA -0.097 5.006 4.740 0.605 0.000 0.184 205 N C 1.940 177.671 175.510 0.369 0.000 1.021 205 N CA 0.967 54.130 53.050 0.188 0.000 0.854 205 N CB -0.302 38.322 38.487 0.229 0.000 0.994 205 N HN 0.220 nan 8.380 nan 0.000 0.426 206 L N 0.491 121.754 121.223 0.067 0.000 2.043 206 L HA -0.162 4.541 4.340 0.605 0.000 0.212 206 L C 1.973 178.955 176.870 0.187 0.000 1.075 206 L CA 1.104 55.951 54.840 0.012 0.000 0.752 206 L CB -0.282 41.524 42.059 -0.422 0.000 0.891 206 L HN 0.172 nan 8.230 nan 0.000 0.432 207 L N -1.337 119.936 121.223 0.085 0.000 2.209 207 L HA -0.093 4.610 4.340 0.605 0.000 0.207 207 L C 1.658 178.578 176.870 0.082 0.000 1.094 207 L CA 1.162 56.035 54.840 0.056 0.000 0.790 207 L CB -0.246 41.825 42.059 0.019 0.000 0.932 207 L HN 0.348 nan 8.230 nan 0.000 0.447 208 N N -1.821 116.932 118.700 0.087 0.000 2.348 208 N HA 0.024 5.127 4.740 0.605 0.000 0.183 208 N C 0.201 175.679 175.510 -0.053 0.000 1.094 208 N CA -0.245 52.819 53.050 0.022 0.000 0.885 208 N CB 0.678 39.176 38.487 0.019 0.000 1.065 208 N HN 0.095 nan 8.380 nan 0.000 0.472 209 E N 1.383 121.506 120.200 -0.128 0.000 2.373 209 E HA 0.010 4.723 4.350 0.605 0.000 0.263 209 E C -0.809 175.438 176.600 -0.589 0.000 1.073 209 E CA 0.124 56.227 56.400 -0.494 0.000 0.894 209 E CB 0.715 29.775 29.700 -1.067 0.000 1.008 209 E HN 0.071 nan 8.360 nan 0.000 0.420 210 D N 2.076 122.171 120.400 -0.509 0.000 2.411 210 D HA 0.106 5.109 4.640 0.605 0.000 0.225 210 D C -1.077 175.059 176.300 -0.274 0.000 1.156 210 D CA -0.321 53.517 54.000 -0.271 0.000 0.874 210 D CB -0.044 40.663 40.800 -0.155 0.000 1.034 210 D HN 0.182 nan 8.370 nan 0.000 0.502 211 W N 3.563 124.964 121.300 0.169 0.000 2.417 211 W HA 0.407 5.434 4.660 0.611 0.000 0.317 211 W C 0.631 177.346 176.519 0.327 0.000 1.121 211 W CA -0.909 56.592 57.345 0.259 0.000 1.208 211 W CB 1.221 30.873 29.460 0.320 0.000 1.253 211 W HN -0.018 nan 8.180 nan 0.000 0.533 212 K N 2.819 123.523 120.400 0.508 0.000 2.270 212 K HA 0.434 5.117 4.320 0.605 0.000 0.255 212 K C -1.210 175.406 176.600 0.027 0.000 0.936 212 K CA -1.360 55.087 56.287 0.265 0.000 0.809 212 K CB 2.150 34.713 32.500 0.105 0.000 1.131 212 K HN 0.234 nan 8.250 nan 0.000 0.427 213 L N 3.367 124.335 121.223 -0.426 0.000 2.325 213 L HA 0.176 4.878 4.340 0.605 0.000 0.284 213 L C -0.628 175.959 176.870 -0.471 0.000 1.089 213 L CA 0.819 55.071 54.840 -0.980 0.000 0.836 213 L CB -0.105 41.124 42.059 -1.383 0.000 1.184 213 L HN 0.584 nan 8.230 nan 0.000 0.444 214 E N 3.921 123.908 120.200 -0.355 0.000 2.378 214 E HA 0.455 5.168 4.350 0.605 0.000 0.265 214 E C -1.035 175.460 176.600 -0.175 0.000 0.932 214 E CA -1.175 55.107 56.400 -0.197 0.000 0.795 214 E CB 1.998 31.633 29.700 -0.108 0.000 1.296 214 E HN 0.404 nan 8.360 nan 0.000 0.438 215 K N 1.529 121.855 120.400 -0.124 0.000 2.159 215 K HA 0.215 4.898 4.320 0.605 0.000 0.266 215 K C -0.323 176.225 176.600 -0.087 0.000 0.975 215 K CA -0.508 55.715 56.287 -0.106 0.000 0.865 215 K CB 0.810 33.254 32.500 -0.095 0.000 1.087 215 K HN 0.444 nan 8.250 nan 0.000 0.446 216 N N 0.490 119.135 118.700 -0.090 0.000 2.476 216 N HA 0.088 5.191 4.740 0.605 0.000 0.287 216 N C 0.075 175.534 175.510 -0.085 0.000 1.262 216 N CA -0.393 52.609 53.050 -0.081 0.000 0.980 216 N CB 0.336 38.771 38.487 -0.086 0.000 1.163 216 N HN 0.307 nan 8.380 nan 0.000 0.592 217 D N -1.357 118.997 120.400 -0.076 0.000 2.348 217 D HA 0.036 5.039 4.640 0.605 0.000 0.216 217 D C 0.820 177.074 176.300 -0.077 0.000 0.970 217 D CA 0.734 54.694 54.000 -0.066 0.000 0.889 217 D CB -0.334 40.436 40.800 -0.051 0.000 0.912 217 D HN 0.663 nan 8.370 nan 0.000 0.524 218 A N 0.332 123.088 122.820 -0.106 0.000 2.307 218 A HA 0.092 4.774 4.320 0.605 0.000 0.218 218 A C 0.871 178.382 177.584 -0.121 0.000 1.228 218 A CA 0.034 52.001 52.037 -0.116 0.000 0.857 218 A CB -0.253 18.651 19.000 -0.159 0.000 0.897 218 A HN 0.121 nan 8.150 nan 0.000 0.495 219 N N -0.259 118.375 118.700 -0.111 0.000 2.776 219 N HA -0.132 4.970 4.740 0.605 0.000 0.250 219 N C -1.208 174.233 175.510 -0.116 0.000 1.112 219 N CA 0.863 53.855 53.050 -0.097 0.000 0.733 219 N CB -1.732 36.710 38.487 -0.075 0.000 1.097 219 N HN 0.532 nan 8.380 nan 0.000 0.558 220 N N 0.927 119.528 118.700 -0.164 0.000 2.405 220 N HA 0.230 5.332 4.740 0.605 0.000 0.299 220 N C -0.501 174.944 175.510 -0.109 0.000 1.075 220 N CA -0.335 52.610 53.050 -0.175 0.000 0.884 220 N CB 0.964 39.208 38.487 -0.405 0.000 1.194 220 N HN 0.233 nan 8.380 nan 0.000 0.491 221 E N 0.995 121.163 120.200 -0.054 0.000 2.354 221 E HA 0.109 4.822 4.350 0.605 0.000 0.269 221 E C -0.146 176.455 176.600 0.001 0.000 1.036 221 E CA -0.077 56.267 56.400 -0.093 0.000 0.876 221 E CB 0.788 30.396 29.700 -0.152 0.000 1.009 221 E HN 0.508 nan 8.360 nan 0.000 0.416 222 Q N 1.505 121.240 119.800 -0.108 0.000 2.482 222 Q HA 0.361 5.064 4.340 0.605 0.000 0.286 222 Q C -1.627 174.251 176.000 -0.203 0.000 1.007 222 Q CA -1.001 54.785 55.803 -0.028 0.000 0.801 222 Q CB 0.844 29.683 28.738 0.169 0.000 1.455 222 Q HN 0.400 nan 8.270 nan 0.000 0.398 223 W N 1.537 122.788 121.300 -0.083 0.000 2.338 223 W HA 0.463 5.483 4.660 0.600 0.000 0.307 223 W C -0.652 175.976 176.519 0.181 0.000 1.167 223 W CA 0.280 57.586 57.345 -0.066 0.000 1.208 223 W CB 1.260 30.511 29.460 -0.350 0.000 1.228 223 W HN 0.489 nan 8.180 nan 0.000 0.499 224 D N 1.152 121.842 120.400 0.483 0.000 2.433 224 D HA 0.414 5.417 4.640 0.605 0.000 0.236 224 D C -0.489 176.028 176.300 0.362 0.000 1.026 224 D CA -0.509 53.746 54.000 0.424 0.000 0.884 224 D CB 2.039 42.933 40.800 0.157 0.000 1.384 224 D HN 0.228 nan 8.370 nan 0.000 0.477 225 S N -0.716 115.037 115.700 0.087 0.000 2.607 225 S HA 0.331 5.164 4.470 0.605 0.000 0.303 225 S C 0.836 175.293 174.600 -0.239 0.000 1.086 225 S CA -0.747 57.283 58.200 -0.282 0.000 0.995 225 S CB 2.127 64.869 63.200 -0.764 0.000 1.084 225 S HN 0.470 nan 8.310 nan 0.000 0.507 226 K N 0.572 120.823 120.400 -0.249 0.000 2.439 226 K HA 0.030 4.713 4.320 0.605 0.000 0.197 226 K C 1.249 177.676 176.600 -0.287 0.000 1.041 226 K CA 1.174 57.336 56.287 -0.208 0.000 0.970 226 K CB -0.453 31.954 32.500 -0.155 0.000 0.773 226 K HN 0.416 nan 8.250 nan 0.000 0.479 227 S N 0.743 116.167 115.700 -0.459 0.000 2.507 227 S HA 0.038 4.871 4.470 0.605 0.000 0.235 227 S C 1.276 175.466 174.600 -0.684 0.000 0.988 227 S CA 0.788 58.590 58.200 -0.662 0.000 0.944 227 S CB -0.133 62.382 63.200 -1.143 0.000 0.762 227 S HN 0.744 nan 8.310 nan 0.000 0.526 228 G N 0.231 108.756 108.800 -0.458 0.000 2.130 228 G HA2 -0.225 4.097 3.960 0.605 0.000 0.216 228 G HA3 -0.225 4.097 3.960 0.605 0.000 0.216 228 G C -0.132 174.737 174.900 -0.052 0.000 0.999 228 G CA -0.312 44.654 45.100 -0.223 0.000 0.686 228 G HN 0.559 nan 8.290 nan 0.000 0.515 229 Y N -0.882 119.446 120.300 0.047 0.000 2.568 229 Y HA 0.778 5.691 4.550 0.605 0.000 0.327 229 Y C 0.577 176.652 175.900 0.292 0.000 1.163 229 Y CA -1.225 56.966 58.100 0.152 0.000 1.219 229 Y CB 1.473 40.082 38.460 0.248 0.000 1.308 229 Y HN 0.330 nan 8.280 nan 0.000 0.503 230 M N 0.578 120.425 119.600 0.411 0.000 2.664 230 M HA 0.697 5.540 4.480 0.605 0.000 0.279 230 M C -1.715 174.585 176.300 -0.000 0.000 1.275 230 M CA -0.927 54.530 55.300 0.262 0.000 0.829 230 M CB 2.175 34.766 32.600 -0.015 0.000 1.727 230 M HN 0.352 nan 8.290 nan 0.000 0.459 231 M N 2.044 121.581 119.600 -0.106 0.000 2.386 231 M HA 0.561 5.404 4.480 0.605 0.000 0.293 231 M C -1.340 174.989 176.300 0.048 0.000 1.120 231 M CA -0.435 54.816 55.300 -0.081 0.000 0.909 231 M CB 2.172 34.509 32.600 -0.439 0.000 1.661 231 M HN 0.884 nan 8.290 nan 0.000 0.452 232 L N 3.171 124.455 121.223 0.100 0.000 2.464 232 L HA 0.184 4.886 4.340 0.605 0.000 0.264 232 L C -1.289 175.682 176.870 0.169 0.000 1.199 232 L CA -1.393 53.436 54.840 -0.018 0.000 0.818 232 L CB 0.064 42.072 42.059 -0.084 0.000 1.102 232 L HN 0.442 nan 8.230 nan 0.000 0.473 233 P HA -0.194 nan 4.420 nan 0.000 0.216 233 P C 1.446 178.896 177.300 0.251 0.000 1.154 233 P CA 1.725 65.004 63.100 0.299 0.000 0.865 233 P CB -0.025 31.802 31.700 0.212 0.000 0.789 234 T N -4.051 110.615 114.554 0.188 0.000 2.867 234 T HA -0.111 4.601 4.350 0.605 0.000 0.268 234 T C 1.425 176.249 174.700 0.207 0.000 1.057 234 T CA 1.165 63.394 62.100 0.215 0.000 1.136 234 T CB -0.914 68.090 68.868 0.227 0.000 0.874 234 T HN 0.055 nan 8.240 nan 0.000 0.466 235 D N 0.392 120.936 120.400 0.240 0.000 2.117 235 D HA -0.056 4.946 4.640 0.605 0.000 0.198 235 D C 1.684 178.005 176.300 0.034 0.000 0.982 235 D CA 1.041 55.195 54.000 0.257 0.000 0.828 235 D CB -0.464 40.569 40.800 0.388 0.000 0.967 235 D HN 0.480 nan 8.370 nan 0.000 0.464 236 Y N 1.746 121.948 120.300 -0.164 0.000 2.352 236 Y HA -0.226 4.685 4.550 0.601 0.000 0.292 236 Y C 2.495 178.268 175.900 -0.213 0.000 1.136 236 Y CA 1.493 59.352 58.100 -0.402 0.000 1.227 236 Y CB 0.009 38.013 38.460 -0.760 0.000 0.991 236 Y HN -0.050 nan 8.280 nan 0.000 0.545 237 S N -0.178 115.569 115.700 0.077 0.000 2.440 237 S HA -0.205 4.628 4.470 0.605 0.000 0.238 237 S C 1.757 176.406 174.600 0.082 0.000 1.010 237 S CA 1.394 59.661 58.200 0.112 0.000 0.972 237 S CB -0.927 62.408 63.200 0.224 0.000 0.774 237 S HN 0.567 nan 8.310 nan 0.000 0.501 238 L N 0.952 122.167 121.223 -0.014 0.000 2.362 238 L HA 0.114 4.817 4.340 0.605 0.000 0.219 238 L C 2.211 179.059 176.870 -0.037 0.000 1.134 238 L CA 1.140 55.973 54.840 -0.013 0.000 0.807 238 L CB -0.675 41.331 42.059 -0.090 0.000 0.927 238 L HN 0.563 nan 8.230 nan 0.000 0.447 239 I N -5.251 115.178 120.570 -0.234 0.000 4.018 239 I HA 0.051 4.584 4.170 0.605 0.000 0.337 239 I C 1.852 177.818 176.117 -0.251 0.000 1.327 239 I CA 0.138 61.268 61.300 -0.283 0.000 1.100 239 I CB 0.081 37.803 38.000 -0.463 0.000 1.025 239 I HN 0.099 nan 8.210 nan 0.000 0.396 240 Q N 1.267 120.958 119.800 -0.182 0.000 2.250 240 Q HA 0.075 4.778 4.340 0.605 0.000 0.200 240 Q C 0.519 176.521 176.000 0.005 0.000 0.941 240 Q CA 0.564 56.326 55.803 -0.069 0.000 0.872 240 Q CB 0.358 29.106 28.738 0.017 0.000 0.965 240 Q HN 0.517 nan 8.270 nan 0.000 0.480 241 D N 0.824 121.254 120.400 0.050 0.000 2.225 241 D HA 0.049 5.052 4.640 0.605 0.000 0.248 241 D C -1.835 174.465 176.300 0.000 0.000 1.096 241 D CA -2.046 51.972 54.000 0.030 0.000 0.863 241 D CB 1.807 42.633 40.800 0.044 0.000 1.156 241 D HN -0.072 nan 8.370 nan 0.000 0.450 242 P HA -0.063 nan 4.420 nan 0.000 0.225 242 P C 0.839 178.118 177.300 -0.036 0.000 1.156 242 P CA 0.777 63.860 63.100 -0.028 0.000 0.787 242 P CB 0.665 32.348 31.700 -0.029 0.000 0.802 243 K N -0.594 119.761 120.400 -0.076 0.000 2.031 243 K HA -0.083 4.600 4.320 0.605 0.000 0.205 243 K C 2.459 179.058 176.600 -0.003 0.000 1.049 243 K CA 1.215 57.450 56.287 -0.087 0.000 0.939 243 K CB -0.600 31.798 32.500 -0.169 0.000 0.717 243 K HN 0.197 nan 8.250 nan 0.000 0.438 244 Y N 0.716 121.006 120.300 -0.017 0.000 2.224 244 Y HA -0.223 4.687 4.550 0.601 0.000 0.289 244 Y C 2.319 178.191 175.900 -0.047 0.000 1.146 244 Y CA 0.081 58.171 58.100 -0.017 0.000 1.182 244 Y CB -0.007 38.459 38.460 0.009 0.000 0.983 244 Y HN 0.041 nan 8.280 nan 0.000 0.524 245 L N -0.314 120.968 121.223 0.097 0.000 2.046 245 L HA -0.213 4.490 4.340 0.605 0.000 0.208 245 L C 2.287 179.140 176.870 -0.028 0.000 1.077 245 L CA 1.700 56.544 54.840 0.008 0.000 0.747 245 L CB -0.876 41.168 42.059 -0.026 0.000 0.896 245 L HN -0.040 nan 8.230 nan 0.000 0.432 246 S N -0.198 115.482 115.700 -0.033 0.000 2.374 246 S HA -0.189 4.644 4.470 0.605 0.000 0.227 246 S C 1.923 176.444 174.600 -0.132 0.000 1.037 246 S CA 2.052 60.210 58.200 -0.070 0.000 1.024 246 S CB -0.495 62.669 63.200 -0.061 0.000 0.861 246 S HN 0.536 nan 8.310 nan 0.000 0.456 247 I N 0.625 121.111 120.570 -0.139 0.000 2.406 247 I HA -0.072 4.461 4.170 0.605 0.000 0.249 247 I C 2.098 177.961 176.117 -0.423 0.000 1.122 247 I CA 0.480 61.587 61.300 -0.321 0.000 1.431 247 I CB -0.376 37.494 38.000 -0.217 0.000 1.087 247 I HN 0.118 nan 8.210 nan 0.000 0.424 248 V N 1.316 121.134 119.914 -0.160 0.000 2.287 248 V HA -0.327 4.156 4.120 0.605 0.000 0.248 248 V C 2.460 178.474 176.094 -0.132 0.000 1.053 248 V CA 1.974 64.235 62.300 -0.066 0.000 1.027 248 V CB -0.689 31.172 31.823 0.063 0.000 0.646 248 V HN 0.396 nan 8.190 nan 0.000 0.447 249 K N -0.401 119.928 120.400 -0.118 0.000 2.097 249 K HA -0.200 4.483 4.320 0.605 0.000 0.206 249 K C 2.140 178.660 176.600 -0.133 0.000 1.049 249 K CA 1.631 57.861 56.287 -0.096 0.000 0.933 249 K CB -0.204 32.249 32.500 -0.078 0.000 0.717 249 K HN 0.586 nan 8.250 nan 0.000 0.442 250 E N -0.033 120.032 120.200 -0.225 0.000 2.038 250 E HA -0.210 4.503 4.350 0.605 0.000 0.195 250 E C 1.865 178.353 176.600 -0.187 0.000 1.000 250 E CA 1.563 57.814 56.400 -0.248 0.000 0.803 250 E CB -0.161 29.297 29.700 -0.402 0.000 0.750 250 E HN 0.456 nan 8.360 nan 0.000 0.448 251 Y N -0.083 120.037 120.300 -0.299 0.000 2.395 251 Y HA -0.021 4.890 4.550 0.602 0.000 0.293 251 Y C 2.392 178.110 175.900 -0.303 0.000 1.123 251 Y CA -0.070 57.781 58.100 -0.414 0.000 1.227 251 Y CB 0.110 37.885 38.460 -1.143 0.000 1.012 251 Y HN 0.080 nan 8.280 nan 0.000 0.552 252 A N 0.256 123.033 122.820 -0.071 0.000 2.067 252 A HA -0.152 4.530 4.320 0.605 0.000 0.219 252 A C 1.577 179.179 177.584 0.029 0.000 1.158 252 A CA 1.392 53.454 52.037 0.042 0.000 0.661 252 A CB -0.345 18.685 19.000 0.050 0.000 0.801 252 A HN 0.424 nan 8.150 nan 0.000 0.452 253 N N -0.480 118.225 118.700 0.009 0.000 2.203 253 N HA 0.046 5.148 4.740 0.605 0.000 0.207 253 N C -0.965 174.562 175.510 0.028 0.000 1.130 253 N CA 0.210 53.267 53.050 0.012 0.000 0.861 253 N CB 0.771 39.253 38.487 -0.008 0.000 1.005 253 N HN 0.349 nan 8.380 nan 0.000 0.507 254 D N 0.572 121.011 120.400 0.064 0.000 2.351 254 D HA 0.113 5.116 4.640 0.605 0.000 0.235 254 D C 0.671 177.044 176.300 0.123 0.000 1.331 254 D CA -0.162 53.885 54.000 0.078 0.000 0.959 254 D CB 0.702 41.555 40.800 0.087 0.000 1.432 254 D HN -0.114 nan 8.370 nan 0.000 0.544 255 Q N 0.942 120.773 119.800 0.053 0.000 2.084 255 Q HA -0.160 4.543 4.340 0.605 0.000 0.202 255 Q C 0.896 176.863 176.000 -0.055 0.000 0.978 255 Q CA 1.555 57.368 55.803 0.017 0.000 0.844 255 Q CB 0.233 28.890 28.738 -0.134 0.000 0.898 255 Q HN 0.425 nan 8.270 nan 0.000 0.426 256 D N 0.508 120.867 120.400 -0.067 0.000 2.144 256 D HA -0.170 4.832 4.640 0.605 0.000 0.200 256 D C 1.777 178.130 176.300 0.088 0.000 0.978 256 D CA 1.098 55.071 54.000 -0.045 0.000 0.833 256 D CB 0.112 40.898 40.800 -0.024 0.000 0.961 256 D HN -0.066 nan 8.370 nan 0.000 0.470 257 K N -0.517 119.965 120.400 0.137 0.000 2.026 257 K HA -0.117 4.566 4.320 0.605 0.000 0.208 257 K C 1.930 178.682 176.600 0.254 0.000 1.048 257 K CA 1.057 57.468 56.287 0.206 0.000 0.929 257 K CB -0.855 31.794 32.500 0.249 0.000 0.713 257 K HN 0.202 nan 8.250 nan 0.000 0.439 258 F N 0.299 120.300 119.950 0.085 0.000 2.134 258 F HA -0.095 4.792 4.527 0.601 0.000 0.299 258 F C 1.627 177.505 175.800 0.130 0.000 1.097 258 F CA 1.405 59.280 58.000 -0.208 0.000 1.264 258 F CB -0.699 38.205 39.000 -0.159 0.000 1.001 258 F HN 0.072 nan 8.300 nan 0.000 0.479 259 F N 0.854 120.615 119.950 -0.315 0.000 2.095 259 F HA -0.260 4.631 4.527 0.606 0.000 0.298 259 F C 2.501 178.178 175.800 -0.204 0.000 1.104 259 F CA 1.457 59.249 58.000 -0.347 0.000 1.232 259 F CB -0.371 38.545 39.000 -0.139 0.000 0.987 259 F HN -0.081 nan 8.300 nan 0.000 0.475 260 K N -0.125 120.340 120.400 0.109 0.000 2.057 260 K HA -0.183 4.500 4.320 0.605 0.000 0.207 260 K C 1.459 178.068 176.600 0.015 0.000 1.049 260 K CA 1.661 57.982 56.287 0.055 0.000 0.931 260 K CB -0.240 32.303 32.500 0.072 0.000 0.714 260 K HN 0.181 nan 8.250 nan 0.000 0.440 261 D N 0.227 120.639 120.400 0.021 0.000 2.149 261 D HA -0.112 4.891 4.640 0.605 0.000 0.201 261 D C 1.576 177.852 176.300 -0.040 0.000 0.972 261 D CA 0.644 54.662 54.000 0.029 0.000 0.835 261 D CB -0.228 40.660 40.800 0.148 0.000 0.966 261 D HN 0.049 nan 8.370 nan 0.000 0.476 262 F N 1.290 121.071 119.950 -0.281 0.000 2.126 262 F HA -0.247 4.643 4.527 0.604 0.000 0.299 262 F C 2.533 178.220 175.800 -0.188 0.000 1.096 262 F CA 1.583 59.409 58.000 -0.290 0.000 1.255 262 F CB -0.235 38.406 39.000 -0.598 0.000 0.997 262 F HN -0.127 nan 8.300 nan 0.000 0.479 263 S N -0.120 115.523 115.700 -0.094 0.000 2.368 263 S HA -0.219 4.614 4.470 0.605 0.000 0.225 263 S C 2.111 176.644 174.600 -0.111 0.000 1.030 263 S CA 1.649 59.792 58.200 -0.094 0.000 0.999 263 S CB -0.355 62.809 63.200 -0.060 0.000 0.844 263 S HN 0.472 nan 8.310 nan 0.000 0.459 264 K N 0.689 121.032 120.400 -0.096 0.000 2.057 264 K HA 0.040 4.722 4.320 0.605 0.000 0.206 264 K C 2.449 178.981 176.600 -0.113 0.000 1.050 264 K CA 1.149 57.385 56.287 -0.084 0.000 0.935 264 K CB -0.394 32.076 32.500 -0.049 0.000 0.715 264 K HN 0.439 nan 8.250 nan 0.000 0.439 265 A N 0.795 123.523 122.820 -0.153 0.000 1.930 265 A HA -0.147 4.536 4.320 0.605 0.000 0.217 265 A C 1.966 179.441 177.584 -0.182 0.000 1.175 265 A CA 1.060 53.004 52.037 -0.156 0.000 0.627 265 A CB -0.624 18.274 19.000 -0.170 0.000 0.815 265 A HN 0.332 nan 8.150 nan 0.000 0.443 266 F N 0.261 119.890 119.950 -0.535 0.000 2.206 266 F HA -0.085 4.802 4.527 0.600 0.000 0.298 266 F C 2.299 177.975 175.800 -0.207 0.000 1.090 266 F CA 1.688 59.400 58.000 -0.479 0.000 1.323 266 F CB 0.041 38.556 39.000 -0.808 0.000 1.028 266 F HN 0.407 nan 8.300 nan 0.000 0.492 267 E N 0.675 120.799 120.200 -0.126 0.000 2.051 267 E HA -0.309 4.404 4.350 0.605 0.000 0.192 267 E C 2.281 178.777 176.600 -0.174 0.000 0.991 267 E CA 1.523 57.838 56.400 -0.142 0.000 0.799 267 E CB -0.212 29.430 29.700 -0.095 0.000 0.748 267 E HN 0.389 nan 8.360 nan 0.000 0.449 268 K N 0.389 120.702 120.400 -0.146 0.000 2.057 268 K HA -0.194 4.489 4.320 0.605 0.000 0.207 268 K C 2.362 178.870 176.600 -0.154 0.000 1.049 268 K CA 1.252 57.460 56.287 -0.132 0.000 0.931 268 K CB -0.241 32.207 32.500 -0.087 0.000 0.714 268 K HN 0.177 nan 8.250 nan 0.000 0.440 269 L N 1.224 122.367 121.223 -0.133 0.000 2.013 269 L HA -0.177 4.525 4.340 0.605 0.000 0.212 269 L C 1.886 178.667 176.870 -0.149 0.000 1.073 269 L CA 1.537 56.328 54.840 -0.081 0.000 0.753 269 L CB -0.390 41.661 42.059 -0.013 0.000 0.890 269 L HN 0.185 nan 8.230 nan 0.000 0.432 270 L N -0.654 120.420 121.223 -0.248 0.000 2.376 270 L HA -0.060 4.642 4.340 0.605 0.000 0.219 270 L C 2.153 178.943 176.870 -0.135 0.000 1.133 270 L CA 1.342 56.066 54.840 -0.194 0.000 0.816 270 L CB -0.711 41.205 42.059 -0.239 0.000 0.933 270 L HN 0.401 nan 8.230 nan 0.000 0.449 271 E N -1.745 118.360 120.200 -0.159 0.000 2.489 271 E HA 0.082 4.795 4.350 0.605 0.000 0.204 271 E C 0.122 176.576 176.600 -0.243 0.000 1.006 271 E CA -0.338 56.009 56.400 -0.088 0.000 0.936 271 E CB 0.319 30.019 29.700 0.001 0.000 1.002 271 E HN 0.340 nan 8.360 nan 0.000 0.488 272 N N 0.704 119.120 118.700 -0.474 0.000 2.412 272 N HA -0.015 5.088 4.740 0.605 0.000 0.254 272 N C 0.999 175.848 175.510 -1.102 0.000 1.232 272 N CA 1.473 53.900 53.050 -1.038 0.000 0.880 272 N CB 1.092 38.615 38.487 -1.606 0.000 1.076 272 N HN 0.335 nan 8.380 nan 0.000 0.458 273 G N 1.192 109.438 108.800 -0.924 0.000 2.217 273 G HA2 -0.257 4.066 3.960 0.605 0.000 0.246 273 G HA3 -0.257 4.066 3.960 0.605 0.000 0.246 273 G C 0.111 174.900 174.900 -0.185 0.000 0.990 273 G CA -0.081 44.845 45.100 -0.289 0.000 0.627 273 G HN 0.540 nan 8.290 nan 0.000 0.522 274 I N 1.874 122.276 120.570 -0.280 0.000 2.359 274 I HA 0.407 4.940 4.170 0.605 0.000 0.294 274 I C 0.095 175.923 176.117 -0.482 0.000 0.987 274 I CA -0.592 60.464 61.300 -0.406 0.000 1.225 274 I CB 1.883 39.564 38.000 -0.532 0.000 1.366 274 I HN -0.039 nan 8.210 nan 0.000 0.466 275 T N 6.429 120.704 114.554 -0.466 0.000 2.733 275 T HA 0.413 5.125 4.350 0.605 0.000 0.294 275 T C -0.392 174.026 174.700 -0.469 0.000 0.956 275 T CA -0.194 61.707 62.100 -0.333 0.000 0.987 275 T CB -0.017 68.736 68.868 -0.192 0.000 0.920 275 T HN 0.107 nan 8.240 nan 0.000 0.470 276 F N 4.875 124.779 119.950 -0.076 0.000 2.411 276 F HA 0.363 5.251 4.527 0.602 0.000 0.355 276 F C -1.672 174.090 175.800 -0.063 0.000 1.117 276 F CA -2.568 55.382 58.000 -0.082 0.000 1.139 276 F CB 0.293 39.218 39.000 -0.125 0.000 1.120 276 F HN 0.344 nan 8.300 nan 0.000 0.493 277 P HA -0.030 nan 4.420 nan 0.000 0.268 277 P C 0.733 178.063 177.300 0.050 0.000 1.208 277 P CA -0.354 62.774 63.100 0.047 0.000 0.777 277 P CB 0.663 32.385 31.700 0.037 0.000 0.875 278 K N 2.131 122.546 120.400 0.025 0.000 2.152 278 K HA -0.185 4.498 4.320 0.605 0.000 0.206 278 K C 0.375 176.976 176.600 0.003 0.000 1.048 278 K CA 2.031 58.325 56.287 0.012 0.000 0.933 278 K CB -0.835 31.667 32.500 0.004 0.000 0.721 278 K HN 0.508 nan 8.250 nan 0.000 0.447 279 D N 0.445 120.850 120.400 0.009 0.000 2.388 279 D HA 0.232 5.234 4.640 0.605 0.000 0.221 279 D C 0.213 176.519 176.300 0.010 0.000 1.133 279 D CA -0.364 53.639 54.000 0.006 0.000 0.831 279 D CB 0.008 40.815 40.800 0.011 0.000 0.962 279 D HN 0.284 nan 8.370 nan 0.000 0.502 280 A N 1.421 124.250 122.820 0.015 0.000 2.448 280 A HA 0.428 5.111 4.320 0.605 0.000 0.239 280 A C -1.926 175.627 177.584 -0.052 0.000 1.080 280 A CA -0.780 51.265 52.037 0.012 0.000 0.779 280 A CB -0.363 18.678 19.000 0.069 0.000 1.026 280 A HN 0.100 nan 8.150 nan 0.000 0.499 281 P HA 0.175 nan 4.420 nan 0.000 0.270 281 P C 0.000 177.136 177.300 -0.274 0.000 1.223 281 P CA -0.172 62.858 63.100 -0.117 0.000 0.785 281 P CB 0.311 31.947 31.700 -0.107 0.000 0.923 282 S N 1.988 117.546 115.700 -0.236 0.000 2.589 282 S HA 0.193 5.026 4.470 0.605 0.000 0.265 282 S C -2.072 172.214 174.600 -0.523 0.000 1.342 282 S CA -0.581 57.437 58.200 -0.304 0.000 1.005 282 S CB -0.818 62.267 63.200 -0.191 0.000 0.909 282 S HN 0.393 nan 8.310 nan 0.000 0.555 283 P HA 0.130 nan 4.420 nan 0.000 0.267 283 P C -0.860 176.214 177.300 -0.376 0.000 1.200 283 P CA 0.234 63.002 63.100 -0.553 0.000 0.772 283 P CB 0.187 31.656 31.700 -0.385 0.000 0.855 284 F N 1.820 121.650 119.950 -0.200 0.000 2.385 284 F HA 0.429 5.319 4.527 0.605 0.000 0.336 284 F C 0.869 176.425 175.800 -0.407 0.000 1.100 284 F CA -0.817 57.013 58.000 -0.282 0.000 1.116 284 F CB 0.766 39.579 39.000 -0.313 0.000 1.166 284 F HN 0.006 nan 8.300 nan 0.000 0.511 285 I N 3.767 124.244 120.570 -0.155 0.000 2.382 285 I HA 0.233 4.766 4.170 0.605 0.000 0.285 285 I C -0.852 175.177 176.117 -0.148 0.000 1.007 285 I CA -0.564 60.636 61.300 -0.167 0.000 1.142 285 I CB 0.858 38.809 38.000 -0.082 0.000 1.289 285 I HN 0.360 nan 8.210 nan 0.000 0.453 286 F N 5.435 125.440 119.950 0.092 0.000 2.399 286 F HA 0.325 5.213 4.527 0.603 0.000 0.342 286 F C 0.832 176.461 175.800 -0.285 0.000 1.106 286 F CA -0.646 57.238 58.000 -0.193 0.000 1.196 286 F CB 0.472 39.070 39.000 -0.671 0.000 1.163 286 F HN 0.247 nan 8.300 nan 0.000 0.547 287 K N 1.375 121.739 120.400 -0.059 0.000 2.270 287 K HA 0.207 4.890 4.320 0.605 0.000 0.276 287 K C 0.337 176.816 176.600 -0.201 0.000 1.023 287 K CA -0.320 55.920 56.287 -0.078 0.000 0.955 287 K CB 0.318 32.815 32.500 -0.005 0.000 0.975 287 K HN 0.780 nan 8.250 nan 0.000 0.471 288 T N -1.145 113.393 114.554 -0.027 0.000 2.788 288 T HA 0.196 4.909 4.350 0.605 0.000 0.287 288 T C 1.817 176.591 174.700 0.124 0.000 1.007 288 T CA -0.657 61.518 62.100 0.125 0.000 1.005 288 T CB 0.448 69.399 68.868 0.138 0.000 1.012 288 T HN 0.421 nan 8.240 nan 0.000 0.530 289 L N -0.009 121.325 121.223 0.186 0.000 2.042 289 L HA -0.103 4.600 4.340 0.605 0.000 0.210 289 L C 3.044 179.961 176.870 0.078 0.000 1.076 289 L CA 2.050 56.960 54.840 0.116 0.000 0.749 289 L CB -0.677 41.443 42.059 0.102 0.000 0.893 289 L HN 0.906 nan 8.230 nan 0.000 0.432 290 E N 0.532 120.779 120.200 0.079 0.000 2.077 290 E HA -0.253 4.460 4.350 0.605 0.000 0.193 290 E C 1.980 178.610 176.600 0.051 0.000 0.989 290 E CA 1.338 57.775 56.400 0.061 0.000 0.800 290 E CB 0.069 29.807 29.700 0.064 0.000 0.746 290 E HN 0.473 nan 8.360 nan 0.000 0.452 291 E N -0.032 120.199 120.200 0.052 0.000 2.153 291 E HA -0.201 4.512 4.350 0.605 0.000 0.194 291 E C 1.978 178.600 176.600 0.036 0.000 0.988 291 E CA 1.060 57.484 56.400 0.041 0.000 0.811 291 E CB 0.045 29.767 29.700 0.037 0.000 0.746 291 E HN 0.383 nan 8.360 nan 0.000 0.466 292 Q N -0.896 118.927 119.800 0.038 0.000 2.425 292 Q HA 0.081 4.784 4.340 0.605 0.000 0.204 292 Q C 0.855 176.874 176.000 0.032 0.000 0.933 292 Q CA 0.382 56.205 55.803 0.033 0.000 0.939 292 Q CB 0.891 29.648 28.738 0.032 0.000 1.044 292 Q HN 0.361 nan 8.270 nan 0.000 0.513 293 G N 0.998 109.819 108.800 0.035 0.000 2.176 293 G HA2 -0.268 4.054 3.960 0.605 0.000 0.252 293 G HA3 -0.268 4.054 3.960 0.605 0.000 0.252 293 G C -0.068 174.851 174.900 0.032 0.000 1.024 293 G CA 0.160 45.280 45.100 0.032 0.000 0.755 293 G HN 0.219 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.245 121.223 0.037 0.000 2.949 294 L HA 0.000 4.703 4.340 0.605 0.000 0.249 294 L CA 0.000 54.862 54.840 0.036 0.000 0.813 294 L CB 0.000 42.082 42.059 0.038 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502