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 3aeq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLTLWTYEG PPHVGAMRVA TAMKDLQLVL HGPQGDTYAD LLFTMIERRN DATA SEQUENCE ARPPVSFSTF EASHMGTDTA ILLKDALAAA HARYKPQAMA VALTCTAELL DATA SEQUENCE QDDPNGISRA LNLPVPVVPL ELPSYSRKEN YGADETFRAL VRALAVPMER DATA SEQUENCE TPEVTCNLLG ATALGFRHRD DVAEVTKLLA TMGIKVNVCA PLGASPDDLR DATA SEQUENCE KLGQAHFNVL MYPETGESAA RHLERACKQP FTKIVPIGVG ATRDFLAEVS DATA SEQUENCE KITGLPVVTD ESTLRQPWWS ASVDSTYLTG KRVFIFGDGT HVIAAARIAA DATA SEQUENCE KEVGFEVVGM GCYNREMARP LRTAAAEYGL EALITDDYLE VEKAIEAAAP DATA SEQUENCE ELILGTQMER NIAKKLGLPC AVISAPVHVQ DFPARYAPQM GFEGANVLFD DATA SEQUENCE TWVHPLVMGL EEHLLTMFR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 2.844 123.272 120.400 0.047 0.000 2.578 2 K HA 0.539 4.859 4.320 0.000 0.000 0.250 2 K C -1.409 175.220 176.600 0.048 0.000 0.955 2 K CA -0.555 55.760 56.287 0.047 0.000 0.825 2 K CB 2.245 34.778 32.500 0.055 0.000 1.151 2 K HN 0.700 nan 8.250 nan 0.000 0.432 3 L N 2.625 123.874 121.223 0.044 0.000 2.615 3 L HA 0.042 4.382 4.340 0.000 0.000 0.271 3 L C 0.278 177.188 176.870 0.067 0.000 1.183 3 L CA 0.812 55.680 54.840 0.047 0.000 0.933 3 L CB -0.056 42.028 42.059 0.042 0.000 1.199 3 L HN 0.418 nan 8.230 nan 0.000 0.487 4 T N 4.311 118.904 114.554 0.066 0.000 2.812 4 T HA 0.326 4.676 4.350 0.000 0.000 0.282 4 T C 0.317 175.065 174.700 0.080 0.000 0.990 4 T CA -0.459 61.692 62.100 0.084 0.000 0.960 4 T CB 2.303 71.200 68.868 0.049 0.000 0.948 4 T HN 0.364 nan 8.240 nan 0.000 0.438 5 L N 2.682 123.993 121.223 0.146 0.000 2.488 5 L HA 0.564 4.904 4.340 0.000 0.000 0.186 5 L C 0.116 177.027 176.870 0.068 0.000 1.124 5 L CA 0.353 55.255 54.840 0.104 0.000 0.838 5 L CB 0.036 42.186 42.059 0.152 0.000 1.107 5 L HN 0.682 nan 8.230 nan 0.000 0.494 6 W N 1.117 122.348 121.300 -0.116 0.000 2.438 6 W HA 0.477 5.137 4.660 -0.000 0.000 0.324 6 W C -1.155 175.291 176.519 -0.122 0.000 1.119 6 W CA -0.433 56.763 57.345 -0.249 0.000 1.221 6 W CB 1.336 30.458 29.460 -0.563 0.000 1.253 6 W HN 0.051 nan 8.180 nan 0.000 0.555 7 T N 5.553 119.498 114.554 -1.015 0.000 2.890 7 T HA 0.228 4.579 4.350 0.000 0.000 0.295 7 T C 0.369 174.423 174.700 -1.076 0.000 0.993 7 T CA -0.330 61.347 62.100 -0.704 0.000 0.979 7 T CB 0.378 69.004 68.868 -0.402 0.000 0.967 7 T HN 0.375 nan 8.240 nan 0.000 0.441 8 Y N 2.552 122.491 120.300 -0.602 0.000 2.315 8 Y HA 0.073 4.623 4.550 0.000 0.000 0.288 8 Y C 1.498 177.071 175.900 -0.545 0.000 1.154 8 Y CA 0.894 58.660 58.100 -0.558 0.000 1.229 8 Y CB 0.379 38.479 38.460 -0.599 0.000 0.980 8 Y HN 0.527 nan 8.280 nan 0.000 0.540 9 E N -0.982 119.084 120.200 -0.225 0.000 2.272 9 E HA 0.371 4.721 4.350 0.000 0.000 0.269 9 E C -0.053 176.454 176.600 -0.155 0.000 0.877 9 E CA -0.564 55.757 56.400 -0.132 0.000 0.755 9 E CB 1.865 31.580 29.700 0.024 0.000 1.192 9 E HN 0.179 nan 8.360 nan 0.000 0.422 10 G N 2.543 111.254 108.800 -0.149 0.000 2.653 10 G HA2 0.243 4.203 3.960 0.000 0.000 0.265 10 G HA3 0.243 4.203 3.960 0.000 0.000 0.265 10 G C -2.259 172.567 174.900 -0.123 0.000 1.237 10 G CA -0.758 44.255 45.100 -0.145 0.000 0.946 10 G HN 0.254 nan 8.290 nan 0.000 0.522 11 P HA 0.132 nan 4.420 nan 0.000 0.270 11 P C -2.058 175.139 177.300 -0.171 0.000 1.223 11 P CA -1.187 61.812 63.100 -0.168 0.000 0.785 11 P CB 0.661 32.231 31.700 -0.216 0.000 0.923 12 P HA -0.228 nan 4.420 nan 0.000 0.215 12 P C 1.648 178.961 177.300 0.021 0.000 1.157 12 P CA 1.795 64.931 63.100 0.060 0.000 0.874 12 P CB -0.747 31.057 31.700 0.174 0.000 0.790 13 H N -1.134 117.973 119.070 0.062 0.000 2.460 13 H HA -0.063 4.493 4.556 0.000 0.000 0.297 13 H C 1.478 176.832 175.328 0.044 0.000 1.103 13 H CA 1.104 57.179 56.048 0.046 0.000 1.292 13 H CB -1.187 28.604 29.762 0.047 0.000 1.376 13 H HN -0.012 nan 8.280 nan 0.000 0.531 14 V N 1.486 121.183 119.914 -0.362 0.000 2.548 14 V HA -0.123 3.997 4.120 0.000 0.000 0.249 14 V C 2.980 179.074 176.094 0.001 0.000 1.055 14 V CA 1.435 63.648 62.300 -0.145 0.000 1.065 14 V CB -0.797 30.891 31.823 -0.226 0.000 0.681 14 V HN 0.684 nan 8.190 nan 0.000 0.462 15 G N -0.070 108.720 108.800 -0.017 0.000 2.433 15 G HA2 -0.223 3.737 3.960 0.000 0.000 0.216 15 G HA3 -0.223 3.737 3.960 0.000 0.000 0.216 15 G C 1.832 176.755 174.900 0.039 0.000 1.186 15 G CA 1.047 46.161 45.100 0.024 0.000 0.779 15 G HN 0.572 nan 8.290 nan 0.000 0.543 16 A N 0.733 123.576 122.820 0.039 0.000 1.915 16 A HA -0.205 4.115 4.320 0.000 0.000 0.220 16 A C 2.489 180.082 177.584 0.015 0.000 1.198 16 A CA 2.357 54.413 52.037 0.031 0.000 0.647 16 A CB -0.516 18.509 19.000 0.043 0.000 0.825 16 A HN 0.404 nan 8.150 nan 0.000 0.456 17 M N -1.361 118.262 119.600 0.039 0.000 2.149 17 M HA -0.194 4.286 4.480 0.000 0.000 0.261 17 M C 2.383 178.676 176.300 -0.011 0.000 1.064 17 M CA 1.582 56.883 55.300 0.002 0.000 1.102 17 M CB -0.330 32.343 32.600 0.123 0.000 1.369 17 M HN 0.383 nan 8.290 nan 0.000 0.408 18 R N -0.529 120.066 120.500 0.160 0.000 2.096 18 R HA -0.106 4.234 4.340 0.000 0.000 0.235 18 R C 2.068 178.385 176.300 0.028 0.000 1.127 18 R CA 1.378 57.587 56.100 0.183 0.000 0.968 18 R CB -0.677 29.708 30.300 0.141 0.000 0.861 18 R HN 0.301 nan 8.270 nan 0.000 0.440 19 V N 0.814 120.729 119.914 0.003 0.000 2.453 19 V HA -0.140 3.980 4.120 0.000 0.000 0.247 19 V C 2.454 178.528 176.094 -0.034 0.000 1.048 19 V CA 1.719 64.011 62.300 -0.013 0.000 1.049 19 V CB -0.534 31.308 31.823 0.032 0.000 0.672 19 V HN 0.338 nan 8.190 nan 0.000 0.457 20 A N 0.324 123.104 122.820 -0.067 0.000 1.898 20 A HA -0.181 4.139 4.320 0.000 0.000 0.216 20 A C 2.389 179.875 177.584 -0.162 0.000 1.181 20 A CA 2.312 54.287 52.037 -0.103 0.000 0.620 20 A CB -0.957 17.969 19.000 -0.123 0.000 0.819 20 A HN 0.501 nan 8.150 nan 0.000 0.442 21 T N 0.536 114.932 114.554 -0.265 0.000 2.833 21 T HA 0.016 4.366 4.350 0.000 0.000 0.269 21 T C 2.111 176.705 174.700 -0.177 0.000 1.054 21 T CA 1.296 63.191 62.100 -0.342 0.000 1.135 21 T CB -0.409 68.017 68.868 -0.737 0.000 0.869 21 T HN 0.574 nan 8.240 nan 0.000 0.466 22 A N 1.312 124.070 122.820 -0.103 0.000 1.933 22 A HA 0.093 4.413 4.320 0.000 0.000 0.218 22 A C 1.389 178.950 177.584 -0.040 0.000 1.175 22 A CA 0.978 52.989 52.037 -0.043 0.000 0.628 22 A CB -0.505 18.476 19.000 -0.032 0.000 0.814 22 A HN 0.455 nan 8.150 nan 0.000 0.444 23 M N -0.108 119.464 119.600 -0.047 0.000 2.267 23 M HA 0.293 4.773 4.480 0.000 0.000 0.303 23 M C 0.167 176.442 176.300 -0.041 0.000 1.164 23 M CA -0.366 54.919 55.300 -0.025 0.000 1.060 23 M CB 1.121 33.718 32.600 -0.005 0.000 1.455 23 M HN 0.351 nan 8.290 nan 0.000 0.483 24 K N -0.175 120.210 120.400 -0.025 0.000 2.221 24 K HA 0.342 4.662 4.320 0.000 0.000 0.243 24 K C -0.771 175.814 176.600 -0.026 0.000 0.968 24 K CA -0.732 55.534 56.287 -0.034 0.000 0.846 24 K CB 1.317 33.803 32.500 -0.023 0.000 1.141 24 K HN 0.765 nan 8.250 nan 0.000 0.434 25 D N 0.385 120.766 120.400 -0.033 0.000 2.751 25 D HA -0.204 4.436 4.640 0.000 0.000 0.233 25 D C -0.729 175.563 176.300 -0.012 0.000 1.149 25 D CA 0.927 54.918 54.000 -0.016 0.000 0.682 25 D CB -0.847 39.953 40.800 0.000 0.000 1.068 25 D HN 0.501 nan 8.370 nan 0.000 0.429 26 L N 0.135 121.338 121.223 -0.034 0.000 2.410 26 L HA 0.276 4.616 4.340 0.000 0.000 0.270 26 L C -0.942 175.894 176.870 -0.057 0.000 0.983 26 L CA -0.586 54.237 54.840 -0.028 0.000 0.822 26 L CB 1.856 43.901 42.059 -0.024 0.000 1.285 26 L HN -0.221 nan 8.230 nan 0.000 0.409 27 Q N 4.326 124.106 119.800 -0.033 0.000 2.293 27 Q HA 0.427 4.767 4.340 0.000 0.000 0.261 27 Q C -1.242 174.725 176.000 -0.053 0.000 0.960 27 Q CA -0.705 55.067 55.803 -0.050 0.000 0.882 27 Q CB 2.689 31.431 28.738 0.008 0.000 1.275 27 Q HN 0.567 nan 8.270 nan 0.000 0.445 28 L N 2.827 123.994 121.223 -0.093 0.000 2.307 28 L HA 0.486 4.826 4.340 0.000 0.000 0.284 28 L C -1.206 175.582 176.870 -0.136 0.000 1.023 28 L CA -0.562 54.215 54.840 -0.105 0.000 0.810 28 L CB 1.699 43.683 42.059 -0.125 0.000 1.231 28 L HN 0.319 nan 8.230 nan 0.000 0.423 29 V N 6.669 126.510 119.914 -0.121 0.000 2.378 29 V HA 0.423 4.543 4.120 0.000 0.000 0.288 29 V C -0.065 175.918 176.094 -0.186 0.000 1.016 29 V CA -0.545 61.669 62.300 -0.144 0.000 0.840 29 V CB 1.439 33.228 31.823 -0.056 0.000 0.994 29 V HN 0.625 nan 8.190 nan 0.000 0.431 30 L N 4.161 125.155 121.223 -0.382 0.000 2.307 30 L HA 0.509 4.849 4.340 0.000 0.000 0.282 30 L C -0.199 176.601 176.870 -0.116 0.000 1.051 30 L CA -0.786 53.831 54.840 -0.371 0.000 0.804 30 L CB 1.037 42.605 42.059 -0.818 0.000 1.197 30 L HN 0.610 nan 8.230 nan 0.000 0.431 31 H N 2.054 121.098 119.070 -0.042 0.000 2.782 31 H HA 0.620 5.176 4.556 0.000 0.000 0.285 31 H C -0.112 175.352 175.328 0.226 0.000 1.093 31 H CA -0.057 56.074 56.048 0.138 0.000 1.410 31 H CB 0.795 30.648 29.762 0.151 0.000 1.439 31 H HN 0.724 nan 8.280 nan 0.000 0.469 32 G N 4.688 113.475 108.800 -0.021 0.000 2.576 32 G HA2 0.282 4.242 3.960 0.000 0.000 0.290 32 G HA3 0.282 4.242 3.960 0.000 0.000 0.290 32 G C -3.242 171.058 174.900 -1.000 0.000 1.442 32 G CA -1.388 43.572 45.100 -0.235 0.000 0.792 32 G HN 0.403 nan 8.290 nan 0.000 0.491 33 P HA 0.196 nan 4.420 nan 0.000 0.276 33 P C -0.658 176.331 177.300 -0.518 0.000 1.252 33 P CA -0.368 62.188 63.100 -0.907 0.000 0.802 33 P CB 1.077 32.504 31.700 -0.456 0.000 1.035 34 Q N 0.599 120.174 119.800 -0.375 0.000 2.300 34 Q HA 0.345 4.685 4.340 0.000 0.000 0.262 34 Q C 0.513 176.382 176.000 -0.218 0.000 1.109 34 Q CA 0.581 56.233 55.803 -0.252 0.000 0.905 34 Q CB -0.956 27.697 28.738 -0.141 0.000 1.280 34 Q HN 0.837 nan 8.270 nan 0.000 0.426 35 G N 3.964 112.604 108.800 -0.266 0.000 2.738 35 G HA2 -0.158 3.802 3.960 0.000 0.000 0.195 35 G HA3 -0.158 3.802 3.960 0.000 0.000 0.195 35 G C 0.381 175.210 174.900 -0.118 0.000 1.001 35 G CA 0.021 45.026 45.100 -0.158 0.000 0.759 35 G HN 0.638 nan 8.290 nan 0.000 0.494 36 D N 1.597 121.794 120.400 -0.338 0.000 2.363 36 D HA 0.038 4.678 4.640 0.000 0.000 0.220 36 D C 2.601 178.440 176.300 -0.768 0.000 0.994 36 D CA 1.481 55.268 54.000 -0.356 0.000 0.890 36 D CB -0.128 40.454 40.800 -0.363 0.000 0.906 36 D HN 0.553 nan 8.370 nan 0.000 0.530 37 T N -1.316 112.730 114.554 -0.847 0.000 3.098 37 T HA -0.201 4.149 4.350 0.000 0.000 0.266 37 T C 1.994 176.527 174.700 -0.278 0.000 1.145 37 T CA 0.463 62.208 62.100 -0.592 0.000 1.092 37 T CB -0.889 67.752 68.868 -0.379 0.000 0.908 37 T HN 0.401 nan 8.240 nan 0.000 0.526 38 Y N 1.654 121.859 120.300 -0.158 0.000 2.298 38 Y HA 0.122 4.672 4.550 0.000 0.000 0.287 38 Y C 2.394 178.277 175.900 -0.029 0.000 1.164 38 Y CA 0.226 58.278 58.100 -0.081 0.000 1.229 38 Y CB -0.928 37.479 38.460 -0.087 0.000 0.977 38 Y HN 0.254 nan 8.280 nan 0.000 0.538 39 A N 0.565 122.855 122.820 -0.884 0.000 2.168 39 A HA -0.116 4.204 4.320 0.000 0.000 0.215 39 A C 1.651 179.215 177.584 -0.033 0.000 1.152 39 A CA 1.279 53.015 52.037 -0.503 0.000 0.716 39 A CB -0.636 18.083 19.000 -0.469 0.000 0.794 39 A HN 0.533 nan 8.150 nan 0.000 0.465 40 D N 0.100 120.516 120.400 0.027 0.000 2.144 40 D HA -0.127 4.513 4.640 0.000 0.000 0.199 40 D C 1.597 177.989 176.300 0.153 0.000 0.984 40 D CA 0.969 55.069 54.000 0.166 0.000 0.834 40 D CB -0.220 40.629 40.800 0.081 0.000 0.955 40 D HN 0.350 nan 8.370 nan 0.000 0.465 41 L N 0.220 121.474 121.223 0.052 0.000 2.131 41 L HA -0.140 4.200 4.340 0.000 0.000 0.210 41 L C 2.201 179.037 176.870 -0.058 0.000 1.092 41 L CA 0.680 55.531 54.840 0.017 0.000 0.759 41 L CB -0.652 41.423 42.059 0.028 0.000 0.903 41 L HN 0.036 nan 8.230 nan 0.000 0.435 42 L N -1.544 119.588 121.223 -0.152 0.000 2.089 42 L HA -0.244 4.096 4.340 0.000 0.000 0.213 42 L C 2.254 178.818 176.870 -0.511 0.000 1.079 42 L CA 1.957 56.560 54.840 -0.395 0.000 0.758 42 L CB -0.923 40.757 42.059 -0.631 0.000 0.891 42 L HN 0.151 nan 8.230 nan 0.000 0.433 43 F N -1.237 118.639 119.950 -0.124 0.000 2.220 43 F HA -0.069 4.458 4.527 0.000 0.000 0.290 43 F C 2.624 178.354 175.800 -0.116 0.000 1.080 43 F CA 1.235 59.153 58.000 -0.137 0.000 1.318 43 F CB -1.395 37.542 39.000 -0.105 0.000 1.063 43 F HN 0.115 nan 8.300 nan 0.000 0.498 44 T N -2.373 112.243 114.554 0.104 0.000 2.995 44 T HA -0.087 4.263 4.350 0.000 0.000 0.269 44 T C 1.676 176.374 174.700 -0.003 0.000 1.091 44 T CA 1.032 63.158 62.100 0.044 0.000 1.128 44 T CB -0.042 68.850 68.868 0.041 0.000 0.891 44 T HN 0.027 nan 8.240 nan 0.000 0.492 45 M N -0.375 119.203 119.600 -0.038 0.000 2.800 45 M HA 0.462 4.942 4.480 0.000 0.000 0.257 45 M C 2.121 178.370 176.300 -0.084 0.000 1.309 45 M CA 0.320 55.592 55.300 -0.046 0.000 1.202 45 M CB -0.434 32.146 32.600 -0.033 0.000 1.273 45 M HN 0.255 nan 8.290 nan 0.000 0.528 46 I N 0.124 120.591 120.570 -0.172 0.000 2.260 46 I HA -0.187 3.983 4.170 0.000 0.000 0.237 46 I C 2.292 178.179 176.117 -0.384 0.000 1.075 46 I CA 1.101 62.245 61.300 -0.260 0.000 1.376 46 I CB -0.246 37.537 38.000 -0.362 0.000 1.107 46 I HN 0.267 nan 8.210 nan 0.000 0.420 47 E N 1.966 121.863 120.200 -0.505 0.000 2.268 47 E HA -0.188 4.162 4.350 0.000 0.000 0.195 47 E C 0.362 176.902 176.600 -0.098 0.000 0.995 47 E CA 0.190 56.351 56.400 -0.398 0.000 0.836 47 E CB 0.027 29.558 29.700 -0.280 0.000 0.763 47 E HN 0.294 nan 8.360 nan 0.000 0.491 48 R N 0.353 120.810 120.500 -0.071 0.000 3.059 48 R HA -0.241 4.099 4.340 0.000 0.000 0.251 48 R C -1.192 175.117 176.300 0.015 0.000 0.886 48 R CA 0.635 56.729 56.100 -0.011 0.000 0.634 48 R CB -2.327 27.975 30.300 0.004 0.000 1.282 48 R HN 0.115 nan 8.270 nan 0.000 0.487 49 R N 1.428 121.941 120.500 0.021 0.000 2.541 49 R HA 0.196 4.536 4.340 0.000 0.000 0.263 49 R C 0.964 177.274 176.300 0.016 0.000 1.112 49 R CA -0.261 55.853 56.100 0.024 0.000 1.170 49 R CB 0.196 30.513 30.300 0.029 0.000 1.167 49 R HN 0.672 nan 8.270 nan 0.000 0.582 50 N N -0.593 118.113 118.700 0.009 0.000 2.214 50 N HA 0.153 4.893 4.740 0.000 0.000 0.214 50 N C -0.992 174.517 175.510 -0.001 0.000 1.132 50 N CA -0.238 52.816 53.050 0.007 0.000 0.856 50 N CB 1.193 39.685 38.487 0.009 0.000 1.020 50 N HN 0.483 nan 8.380 nan 0.000 0.509 51 A N 0.661 123.474 122.820 -0.011 0.000 2.520 51 A HA 0.547 4.867 4.320 0.000 0.000 0.298 51 A C -0.579 176.979 177.584 -0.043 0.000 1.051 51 A CA -0.960 51.060 52.037 -0.029 0.000 0.690 51 A CB 1.410 20.381 19.000 -0.048 0.000 1.281 51 A HN 0.203 nan 8.150 nan 0.000 0.402 52 R N 2.297 122.771 120.500 -0.045 0.000 2.502 52 R HA 0.250 4.590 4.340 0.000 0.000 0.292 52 R C -2.255 173.970 176.300 -0.124 0.000 0.998 52 R CA -0.925 55.142 56.100 -0.055 0.000 1.056 52 R CB -0.453 29.826 30.300 -0.035 0.000 0.939 52 R HN 0.454 nan 8.270 nan 0.000 0.411 53 P HA -0.024 nan 4.420 nan 0.000 0.265 53 P C -2.072 175.075 177.300 -0.256 0.000 1.187 53 P CA -1.009 61.927 63.100 -0.273 0.000 0.766 53 P CB 0.020 31.475 31.700 -0.409 0.000 0.820 54 P HA 0.045 nan 4.420 nan 0.000 0.249 54 P C -0.561 176.606 177.300 -0.222 0.000 1.686 54 P CA 0.313 63.244 63.100 -0.282 0.000 0.873 54 P CB -0.082 31.468 31.700 -0.251 0.000 1.828 55 V N 0.158 119.958 119.914 -0.191 0.000 2.604 55 V HA 0.521 4.641 4.120 0.000 0.000 0.305 55 V C 0.192 176.231 176.094 -0.092 0.000 1.043 55 V CA -0.480 61.720 62.300 -0.167 0.000 0.888 55 V CB 2.169 33.888 31.823 -0.174 0.000 0.995 55 V HN 0.287 nan 8.190 nan 0.000 0.429 56 S N 3.032 118.651 115.700 -0.135 0.000 2.546 56 S HA 0.848 5.318 4.470 0.000 0.000 0.274 56 S C -1.284 173.238 174.600 -0.131 0.000 1.121 56 S CA -0.674 57.521 58.200 -0.008 0.000 0.887 56 S CB 1.788 65.017 63.200 0.048 0.000 1.094 56 S HN 0.299 nan 8.310 nan 0.000 0.474 57 F N 1.593 121.531 119.950 -0.019 0.000 2.480 57 F HA 0.469 4.996 4.527 0.000 0.000 0.329 57 F C 1.892 177.688 175.800 -0.007 0.000 1.091 57 F CA -0.661 57.317 58.000 -0.036 0.000 0.972 57 F CB 2.190 41.132 39.000 -0.098 0.000 1.150 57 F HN 0.830 nan 8.300 nan 0.000 0.467 58 S N -0.166 115.655 115.700 0.202 0.000 2.400 58 S HA -0.154 4.316 4.470 0.000 0.000 0.232 58 S C 0.704 175.390 174.600 0.143 0.000 1.025 58 S CA 1.122 59.450 58.200 0.215 0.000 0.993 58 S CB -0.919 62.535 63.200 0.424 0.000 0.808 58 S HN 0.835 nan 8.310 nan 0.000 0.478 59 T N 2.189 116.759 114.554 0.026 0.000 4.047 59 T HA -0.150 4.200 4.350 0.000 0.000 0.362 59 T C -0.120 174.549 174.700 -0.053 0.000 0.757 59 T CA 0.781 62.828 62.100 -0.087 0.000 1.975 59 T CB -2.814 66.051 68.868 -0.006 0.000 1.820 59 T HN 0.687 nan 8.240 nan 0.000 0.851 60 F N 0.264 120.222 119.950 0.013 0.000 2.399 60 F HA 0.713 5.240 4.527 0.000 0.000 0.313 60 F C 0.626 176.446 175.800 0.034 0.000 1.202 60 F CA -0.951 57.067 58.000 0.031 0.000 1.192 60 F CB 0.661 39.666 39.000 0.008 0.000 1.256 60 F HN 0.325 nan 8.300 nan 0.000 0.558 61 E N -0.007 120.394 120.200 0.335 0.000 2.402 61 E HA 0.533 4.883 4.350 0.000 0.000 0.270 61 E C 0.298 177.001 176.600 0.171 0.000 1.131 61 E CA -0.498 56.022 56.400 0.201 0.000 0.884 61 E CB 0.286 30.044 29.700 0.095 0.000 1.564 61 E HN 0.699 nan 8.360 nan 0.000 0.456 62 A N 0.915 123.793 122.820 0.097 0.000 1.906 62 A HA -0.329 3.991 4.320 0.000 0.000 0.222 62 A C 2.067 179.650 177.584 -0.001 0.000 1.282 62 A CA 4.030 56.094 52.037 0.046 0.000 0.675 62 A CB -1.732 17.280 19.000 0.021 0.000 0.838 62 A HN 1.024 nan 8.150 nan 0.000 0.469 63 S N -2.084 113.586 115.700 -0.050 0.000 2.522 63 S HA -0.019 4.451 4.470 0.000 0.000 0.227 63 S C 0.612 174.914 174.600 -0.496 0.000 0.986 63 S CA 0.569 58.617 58.200 -0.254 0.000 0.929 63 S CB -0.269 62.747 63.200 -0.307 0.000 0.769 63 S HN 0.658 nan 8.310 nan 0.000 0.529 64 H N 0.785 119.895 119.070 0.067 0.000 2.569 64 H HA 0.489 5.045 4.556 0.000 0.000 0.247 64 H C -0.432 174.940 175.328 0.074 0.000 1.346 64 H CA -0.451 55.639 56.048 0.071 0.000 1.502 64 H CB 0.333 30.147 29.762 0.086 0.000 1.512 64 H HN 0.309 nan 8.280 nan 0.000 0.502 65 M N -0.726 118.929 119.600 0.090 0.000 2.739 65 M HA 0.465 4.945 4.480 0.000 0.000 0.284 65 M C 1.380 177.683 176.300 0.005 0.000 1.103 65 M CA -0.096 55.217 55.300 0.022 0.000 0.809 65 M CB 0.818 33.417 32.600 -0.002 0.000 1.708 65 M HN 0.656 nan 8.290 nan 0.000 0.481 66 G N 0.948 109.730 108.800 -0.031 0.000 2.561 66 G HA2 -0.340 3.620 3.960 0.000 0.000 0.289 66 G HA3 -0.340 3.620 3.960 0.000 0.000 0.289 66 G C 0.720 175.613 174.900 -0.011 0.000 1.169 66 G CA 1.736 46.824 45.100 -0.020 0.000 0.980 66 G HN 0.955 nan 8.290 nan 0.000 0.550 67 T N -1.612 112.944 114.554 0.004 0.000 2.929 67 T HA 0.004 4.354 4.350 0.000 0.000 0.271 67 T C 1.595 176.308 174.700 0.023 0.000 1.085 67 T CA 2.257 64.362 62.100 0.009 0.000 1.125 67 T CB -0.223 68.651 68.868 0.011 0.000 0.874 67 T HN 0.445 nan 8.240 nan 0.000 0.494 68 D N 1.787 122.214 120.400 0.044 0.000 2.277 68 D HA -0.011 4.629 4.640 0.000 0.000 0.208 68 D C 2.507 178.857 176.300 0.083 0.000 0.962 68 D CA 1.456 55.503 54.000 0.077 0.000 0.865 68 D CB -0.549 40.338 40.800 0.144 0.000 0.939 68 D HN 0.709 nan 8.370 nan 0.000 0.510 69 T N -0.950 113.631 114.554 0.046 0.000 2.746 69 T HA -0.106 4.244 4.350 0.000 0.000 0.267 69 T C 2.149 176.937 174.700 0.147 0.000 1.039 69 T CA 1.367 63.502 62.100 0.060 0.000 1.142 69 T CB -0.429 68.359 68.868 -0.134 0.000 0.866 69 T HN 0.082 nan 8.240 nan 0.000 0.444 70 A N 1.431 124.271 122.820 0.034 0.000 1.902 70 A HA 0.093 4.413 4.320 0.000 0.000 0.217 70 A C 2.406 179.985 177.584 -0.007 0.000 1.181 70 A CA 1.387 53.405 52.037 -0.032 0.000 0.623 70 A CB -0.922 18.056 19.000 -0.037 0.000 0.818 70 A HN 0.571 nan 8.150 nan 0.000 0.443 71 I N -0.616 119.970 120.570 0.027 0.000 2.226 71 I HA -0.265 3.905 4.170 0.000 0.000 0.245 71 I C 2.387 178.532 176.117 0.047 0.000 1.100 71 I CA 1.168 62.484 61.300 0.028 0.000 1.374 71 I CB -0.189 37.829 38.000 0.030 0.000 1.057 71 I HN 0.300 nan 8.210 nan 0.000 0.413 72 L N -0.505 120.776 121.223 0.098 0.000 2.093 72 L HA -0.213 4.127 4.340 0.000 0.000 0.208 72 L C 2.420 179.381 176.870 0.151 0.000 1.085 72 L CA 0.718 55.638 54.840 0.134 0.000 0.755 72 L CB -0.389 41.798 42.059 0.212 0.000 0.904 72 L HN 0.264 nan 8.230 nan 0.000 0.435 73 L N 0.153 121.466 121.223 0.149 0.000 2.042 73 L HA -0.255 4.085 4.340 0.000 0.000 0.210 73 L C 2.523 179.404 176.870 0.018 0.000 1.076 73 L CA 1.840 56.718 54.840 0.063 0.000 0.749 73 L CB -0.610 41.312 42.059 -0.227 0.000 0.893 73 L HN 0.140 nan 8.230 nan 0.000 0.432 74 K N -0.654 119.746 120.400 -0.000 0.000 2.009 74 K HA -0.198 4.122 4.320 0.000 0.000 0.210 74 K C 1.718 178.324 176.600 0.011 0.000 1.049 74 K CA 1.925 58.208 56.287 -0.007 0.000 0.929 74 K CB -0.204 32.289 32.500 -0.011 0.000 0.714 74 K HN 0.451 nan 8.250 nan 0.000 0.440 75 D N 0.375 120.789 120.400 0.023 0.000 2.144 75 D HA -0.138 4.502 4.640 0.000 0.000 0.200 75 D C 1.839 178.161 176.300 0.038 0.000 0.978 75 D CA 1.145 55.160 54.000 0.026 0.000 0.833 75 D CB -0.259 40.554 40.800 0.022 0.000 0.961 75 D HN 0.323 nan 8.370 nan 0.000 0.470 76 A N 1.271 124.122 122.820 0.052 0.000 1.892 76 A HA -0.182 4.138 4.320 0.000 0.000 0.218 76 A C 2.418 180.033 177.584 0.051 0.000 1.188 76 A CA 1.200 53.274 52.037 0.061 0.000 0.631 76 A CB -0.909 18.140 19.000 0.083 0.000 0.822 76 A HN 0.199 nan 8.150 nan 0.000 0.447 77 L N -1.108 120.138 121.223 0.038 0.000 2.056 77 L HA -0.137 4.203 4.340 0.000 0.000 0.207 77 L C 3.107 180.013 176.870 0.060 0.000 1.078 77 L CA 0.949 55.811 54.840 0.036 0.000 0.749 77 L CB -0.544 41.518 42.059 0.005 0.000 0.901 77 L HN 0.439 nan 8.230 nan 0.000 0.433 78 A N 0.137 122.984 122.820 0.045 0.000 1.858 78 A HA -0.178 4.142 4.320 0.000 0.000 0.216 78 A C 2.535 180.166 177.584 0.078 0.000 1.190 78 A CA 1.834 53.905 52.037 0.057 0.000 0.617 78 A CB -0.850 18.168 19.000 0.030 0.000 0.827 78 A HN 0.379 nan 8.150 nan 0.000 0.443 79 A N -0.108 122.742 122.820 0.050 0.000 1.858 79 A HA 0.126 4.446 4.320 0.000 0.000 0.216 79 A C 2.566 180.169 177.584 0.032 0.000 1.190 79 A CA 2.470 54.522 52.037 0.026 0.000 0.617 79 A CB -1.295 17.718 19.000 0.021 0.000 0.827 79 A HN 1.192 nan 8.150 nan 0.000 0.443 80 A N -0.799 122.070 122.820 0.082 0.000 1.869 80 A HA -0.328 3.992 4.320 0.000 0.000 0.218 80 A C 2.221 179.889 177.584 0.140 0.000 1.203 80 A CA 2.200 54.322 52.037 0.142 0.000 0.638 80 A CB -1.218 17.858 19.000 0.127 0.000 0.831 80 A HN 0.808 nan 8.150 nan 0.000 0.450 81 H N -0.174 118.922 119.070 0.042 0.000 2.293 81 H HA -0.062 4.494 4.556 0.000 0.000 0.300 81 H C 2.349 177.678 175.328 0.002 0.000 1.082 81 H CA 1.944 58.010 56.048 0.029 0.000 1.308 81 H CB -0.408 29.361 29.762 0.012 0.000 1.375 81 H HN 0.400 nan 8.280 nan 0.000 0.495 82 A N 1.368 124.161 122.820 -0.044 0.000 1.948 82 A HA -0.230 4.090 4.320 0.000 0.000 0.220 82 A C 2.627 180.090 177.584 -0.202 0.000 1.177 82 A CA 1.935 53.901 52.037 -0.118 0.000 0.636 82 A CB -0.700 18.293 19.000 -0.012 0.000 0.815 82 A HN 0.533 nan 8.150 nan 0.000 0.449 83 R N -2.091 118.274 120.500 -0.226 0.000 2.048 83 R HA -0.023 4.317 4.340 0.000 0.000 0.224 83 R C 1.803 177.835 176.300 -0.446 0.000 1.163 83 R CA 1.448 57.312 56.100 -0.393 0.000 0.956 83 R CB -0.340 29.604 30.300 -0.593 0.000 0.849 83 R HN 0.546 nan 8.270 nan 0.000 0.435 84 Y N 1.220 121.465 120.300 -0.090 0.000 2.544 84 Y HA 0.172 4.722 4.550 0.000 0.000 0.286 84 Y C 0.056 175.890 175.900 -0.110 0.000 1.141 84 Y CA 0.016 58.068 58.100 -0.081 0.000 1.299 84 Y CB 0.455 38.881 38.460 -0.057 0.000 1.030 84 Y HN -0.037 nan 8.280 nan 0.000 0.543 85 K N 0.405 120.742 120.400 -0.104 0.000 3.451 85 K HA -0.167 4.153 4.320 0.000 0.000 0.273 85 K C -2.835 173.734 176.600 -0.052 0.000 0.944 85 K CA 0.288 56.463 56.287 -0.185 0.000 0.734 85 K CB -1.625 30.795 32.500 -0.134 0.000 1.437 85 K HN 0.333 nan 8.250 nan 0.000 0.454 86 P HA 0.072 nan 4.420 nan 0.000 0.274 86 P C 0.672 178.005 177.300 0.054 0.000 1.246 86 P CA -0.170 62.957 63.100 0.045 0.000 0.795 86 P CB 0.699 32.440 31.700 0.068 0.000 1.006 87 Q N 0.014 119.838 119.800 0.039 0.000 2.123 87 Q HA 0.122 4.462 4.340 0.000 0.000 0.199 87 Q C 0.555 176.582 176.000 0.046 0.000 0.966 87 Q CA 1.289 57.115 55.803 0.039 0.000 0.845 87 Q CB 0.025 28.778 28.738 0.024 0.000 0.907 87 Q HN 0.667 nan 8.270 nan 0.000 0.439 88 A N -0.722 122.123 122.820 0.041 0.000 2.610 88 A HA 0.721 5.041 4.320 0.000 0.000 0.291 88 A C -1.488 176.113 177.584 0.029 0.000 1.086 88 A CA -0.732 51.325 52.037 0.032 0.000 0.677 88 A CB 1.342 20.349 19.000 0.013 0.000 1.278 88 A HN 0.109 nan 8.150 nan 0.000 0.414 89 M N 0.057 119.667 119.600 0.017 0.000 2.593 89 M HA 0.706 5.186 4.480 0.000 0.000 0.290 89 M C -0.299 175.994 176.300 -0.011 0.000 1.244 89 M CA -0.543 54.762 55.300 0.009 0.000 0.857 89 M CB 2.532 35.146 32.600 0.024 0.000 1.738 89 M HN 1.101 nan 8.290 nan 0.000 0.461 90 A N 1.179 123.986 122.820 -0.021 0.000 2.380 90 A HA 0.910 5.230 4.320 0.000 0.000 0.315 90 A C -1.671 175.892 177.584 -0.035 0.000 1.101 90 A CA -0.761 51.259 52.037 -0.028 0.000 0.771 90 A CB 1.922 20.904 19.000 -0.030 0.000 1.287 90 A HN 0.619 nan 8.150 nan 0.000 0.436 91 V N 0.433 120.329 119.914 -0.030 0.000 2.789 91 V HA 0.886 5.006 4.120 0.000 0.000 0.311 91 V C -0.161 175.923 176.094 -0.016 0.000 1.073 91 V CA 0.489 62.771 62.300 -0.031 0.000 0.921 91 V CB 1.623 33.428 31.823 -0.030 0.000 1.009 91 V HN 2.012 nan 8.190 nan 0.000 0.426 92 A N 5.574 128.388 122.820 -0.009 0.000 2.568 92 A HA 0.883 5.203 4.320 0.000 0.000 0.291 92 A C -2.012 175.605 177.584 0.055 0.000 1.159 92 A CA -0.710 51.340 52.037 0.021 0.000 0.679 92 A CB 1.590 20.601 19.000 0.019 0.000 1.285 92 A HN 0.793 nan 8.150 nan 0.000 0.428 93 L N 1.179 122.453 121.223 0.084 0.000 2.329 93 L HA 0.509 4.849 4.340 0.000 0.000 0.279 93 L C 0.055 176.968 176.870 0.071 0.000 1.014 93 L CA -0.676 54.235 54.840 0.119 0.000 0.814 93 L CB 2.076 44.224 42.059 0.148 0.000 1.257 93 L HN 0.830 nan 8.230 nan 0.000 0.424 94 T N -0.267 114.297 114.554 0.016 0.000 2.828 94 T HA 0.030 4.380 4.350 0.000 0.000 0.290 94 T C 1.486 176.231 174.700 0.074 0.000 1.019 94 T CA -0.653 61.385 62.100 -0.104 0.000 1.031 94 T CB 1.140 69.913 68.868 -0.158 0.000 1.001 94 T HN 0.891 nan 8.240 nan 0.000 0.531 95 C N 0.614 119.962 119.300 0.079 0.000 2.391 95 C HA -0.160 4.300 4.460 0.000 0.000 0.276 95 C C 2.582 177.706 174.990 0.224 0.000 1.217 95 C CA 1.264 60.320 59.018 0.064 0.000 1.766 95 C CB -2.245 25.413 27.740 -0.137 0.000 2.046 95 C HN 0.933 nan 8.230 nan 0.000 0.475 96 T N 1.649 116.317 114.554 0.191 0.000 2.867 96 T HA 0.087 4.437 4.350 0.000 0.000 0.268 96 T C 2.188 177.045 174.700 0.262 0.000 1.057 96 T CA 1.651 63.896 62.100 0.242 0.000 1.136 96 T CB -0.470 68.541 68.868 0.238 0.000 0.874 96 T HN 0.793 nan 8.240 nan 0.000 0.466 97 A N 1.583 124.561 122.820 0.263 0.000 2.067 97 A HA 0.013 4.333 4.320 0.000 0.000 0.217 97 A C 2.092 179.792 177.584 0.194 0.000 1.156 97 A CA 0.649 52.825 52.037 0.232 0.000 0.683 97 A CB -0.325 18.853 19.000 0.297 0.000 0.808 97 A HN 0.413 nan 8.150 nan 0.000 0.455 98 E N -0.399 119.927 120.200 0.210 0.000 2.515 98 E HA -0.058 4.292 4.350 0.000 0.000 0.201 98 E C 0.516 177.211 176.600 0.159 0.000 1.071 98 E CA 0.535 57.058 56.400 0.206 0.000 0.880 98 E CB -0.116 29.760 29.700 0.293 0.000 0.828 98 E HN 0.674 nan 8.360 nan 0.000 0.540 99 L N 0.190 121.492 121.223 0.132 0.000 2.808 99 L HA 0.165 4.505 4.340 0.000 0.000 0.246 99 L C 0.102 176.991 176.870 0.032 0.000 1.153 99 L CA -0.233 54.645 54.840 0.063 0.000 0.956 99 L CB 0.302 42.397 42.059 0.060 0.000 1.270 99 L HN -0.039 nan 8.230 nan 0.000 0.528 100 L N -0.504 120.742 121.223 0.038 0.000 2.376 100 L HA 0.300 4.640 4.340 0.000 0.000 0.267 100 L C 1.252 178.131 176.870 0.015 0.000 1.035 100 L CA 0.275 55.117 54.840 0.004 0.000 0.800 100 L CB 0.863 42.909 42.059 -0.022 0.000 1.290 100 L HN -0.073 nan 8.230 nan 0.000 0.462 101 Q N -0.487 119.312 119.800 -0.002 0.000 2.398 101 Q HA 0.043 4.383 4.340 0.000 0.000 0.204 101 Q C -0.565 175.432 176.000 -0.004 0.000 0.932 101 Q CA 0.258 56.059 55.803 -0.002 0.000 0.916 101 Q CB 0.228 28.959 28.738 -0.011 0.000 1.024 101 Q HN 0.533 nan 8.270 nan 0.000 0.504 102 D N 1.088 121.485 120.400 -0.005 0.000 2.472 102 D HA -0.023 4.617 4.640 0.000 0.000 0.237 102 D C -0.645 175.630 176.300 -0.042 0.000 1.141 102 D CA 0.521 54.498 54.000 -0.038 0.000 0.875 102 D CB 0.639 41.395 40.800 -0.074 0.000 1.192 102 D HN 0.035 nan 8.370 nan 0.000 0.450 103 D N 1.793 122.156 120.400 -0.062 0.000 2.454 103 D HA 0.181 4.822 4.640 0.000 0.000 0.225 103 D C -1.657 174.602 176.300 -0.069 0.000 1.081 103 D CA -2.151 51.821 54.000 -0.047 0.000 0.864 103 D CB 1.432 42.211 40.800 -0.035 0.000 1.040 103 D HN -0.014 nan 8.370 nan 0.000 0.517 104 P HA -0.158 nan 4.420 nan 0.000 0.215 104 P C 1.083 178.355 177.300 -0.047 0.000 1.153 104 P CA 1.018 64.079 63.100 -0.064 0.000 0.853 104 P CB 0.487 32.169 31.700 -0.030 0.000 0.788 105 N N -0.300 118.381 118.700 -0.031 0.000 2.058 105 N HA -0.113 4.627 4.740 0.000 0.000 0.191 105 N C 2.158 177.649 175.510 -0.031 0.000 1.037 105 N CA 1.754 54.788 53.050 -0.027 0.000 0.848 105 N CB -0.696 37.781 38.487 -0.017 0.000 1.021 105 N HN 0.065 nan 8.380 nan 0.000 0.422 106 G N 0.296 109.077 108.800 -0.032 0.000 2.408 106 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 106 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 106 G C 1.478 176.355 174.900 -0.039 0.000 1.150 106 G CA 0.513 45.594 45.100 -0.032 0.000 0.776 106 G HN 0.261 nan 8.290 nan 0.000 0.542 107 I N 1.007 121.547 120.570 -0.050 0.000 2.252 107 I HA -0.159 4.011 4.170 0.000 0.000 0.245 107 I C 3.059 179.145 176.117 -0.052 0.000 1.102 107 I CA 1.295 62.561 61.300 -0.057 0.000 1.385 107 I CB -0.165 37.786 38.000 -0.082 0.000 1.064 107 I HN 0.298 nan 8.210 nan 0.000 0.414 108 S N 0.960 116.629 115.700 -0.052 0.000 2.370 108 S HA -0.208 4.262 4.470 0.000 0.000 0.226 108 S C 2.212 176.783 174.600 -0.048 0.000 1.033 108 S CA 1.453 59.623 58.200 -0.049 0.000 1.011 108 S CB -0.185 62.988 63.200 -0.045 0.000 0.852 108 S HN 0.359 nan 8.310 nan 0.000 0.457 109 R N 0.142 120.618 120.500 -0.042 0.000 2.127 109 R HA 0.260 4.600 4.340 0.000 0.000 0.217 109 R C 2.694 178.973 176.300 -0.036 0.000 1.074 109 R CA 0.876 56.953 56.100 -0.038 0.000 0.991 109 R CB -0.448 29.834 30.300 -0.031 0.000 0.895 109 R HN 0.515 nan 8.270 nan 0.000 0.450 110 A N 1.263 124.062 122.820 -0.034 0.000 1.930 110 A HA -0.106 4.214 4.320 0.000 0.000 0.217 110 A C 2.058 179.621 177.584 -0.035 0.000 1.175 110 A CA 0.863 52.882 52.037 -0.031 0.000 0.627 110 A CB -0.435 18.548 19.000 -0.028 0.000 0.815 110 A HN 0.240 nan 8.150 nan 0.000 0.443 111 L N -1.374 119.824 121.223 -0.041 0.000 2.093 111 L HA -0.151 4.189 4.340 0.000 0.000 0.208 111 L C 0.334 177.167 176.870 -0.061 0.000 1.085 111 L CA 1.221 56.032 54.840 -0.048 0.000 0.755 111 L CB -0.294 41.733 42.059 -0.053 0.000 0.904 111 L HN 0.582 nan 8.230 nan 0.000 0.435 112 N N 0.811 119.473 118.700 -0.064 0.000 2.621 112 N HA -0.186 4.554 4.740 0.000 0.000 0.269 112 N C -0.786 174.667 175.510 -0.095 0.000 1.154 112 N CA 0.398 53.408 53.050 -0.066 0.000 0.696 112 N CB -1.246 37.213 38.487 -0.047 0.000 0.878 112 N HN 0.204 nan 8.380 nan 0.000 0.550 113 L N 1.619 122.761 121.223 -0.134 0.000 2.399 113 L HA 0.334 4.674 4.340 0.000 0.000 0.266 113 L C -0.577 176.191 176.870 -0.169 0.000 1.114 113 L CA -1.632 53.068 54.840 -0.232 0.000 0.804 113 L CB 0.416 42.273 42.059 -0.336 0.000 1.146 113 L HN 0.160 nan 8.230 nan 0.000 0.451 114 P HA -0.075 nan 4.420 nan 0.000 0.231 114 P C -0.114 177.182 177.300 -0.007 0.000 1.158 114 P CA 0.572 63.647 63.100 -0.042 0.000 0.763 114 P CB -0.005 31.722 31.700 0.045 0.000 0.805 115 V N -5.881 114.010 119.914 -0.039 0.000 3.126 115 V HA 0.741 4.861 4.120 0.000 0.000 0.314 115 V C -2.988 173.092 176.094 -0.024 0.000 1.138 115 V CA -3.070 59.234 62.300 0.006 0.000 1.034 115 V CB 1.454 33.324 31.823 0.078 0.000 1.075 115 V HN -0.357 nan 8.190 nan 0.000 0.442 116 P HA 0.424 nan 4.420 nan 0.000 0.271 116 P C -0.973 176.315 177.300 -0.020 0.000 1.216 116 P CA -0.080 63.008 63.100 -0.019 0.000 0.776 116 P CB 0.906 32.598 31.700 -0.014 0.000 0.881 117 V N 3.390 123.286 119.914 -0.030 0.000 2.357 117 V HA 0.172 4.292 4.120 0.000 0.000 0.281 117 V C -0.062 176.014 176.094 -0.030 0.000 1.015 117 V CA -0.732 61.551 62.300 -0.029 0.000 0.827 117 V CB 1.623 33.422 31.823 -0.040 0.000 1.018 117 V HN 0.213 nan 8.190 nan 0.000 0.432 118 V N 7.952 127.850 119.914 -0.027 0.000 2.408 118 V HA 0.310 4.430 4.120 0.000 0.000 0.267 118 V C -1.639 174.439 176.094 -0.028 0.000 1.047 118 V CA -1.369 60.913 62.300 -0.032 0.000 0.937 118 V CB 1.408 33.208 31.823 -0.038 0.000 0.999 118 V HN 0.661 nan 8.190 nan 0.000 0.472 119 P HA 0.389 nan 4.420 nan 0.000 0.274 119 P C -1.134 176.159 177.300 -0.012 0.000 1.237 119 P CA -0.338 62.752 63.100 -0.017 0.000 0.793 119 P CB 1.224 32.915 31.700 -0.014 0.000 0.977 120 L N 0.722 121.947 121.223 0.004 0.000 2.410 120 L HA 0.406 4.746 4.340 0.000 0.000 0.270 120 L C 0.414 177.311 176.870 0.045 0.000 0.983 120 L CA -0.660 54.187 54.840 0.013 0.000 0.822 120 L CB 2.334 44.400 42.059 0.011 0.000 1.285 120 L HN 0.221 nan 8.230 nan 0.000 0.409 121 E N 4.534 124.770 120.200 0.060 0.000 2.001 121 E HA 0.362 4.712 4.350 0.000 0.000 0.279 121 E C -1.136 175.577 176.600 0.187 0.000 1.045 121 E CA -0.230 56.234 56.400 0.107 0.000 0.833 121 E CB 0.935 30.697 29.700 0.103 0.000 1.077 121 E HN 0.441 nan 8.360 nan 0.000 0.397 122 L N 5.772 127.106 121.223 0.187 0.000 2.433 122 L HA 0.327 4.667 4.340 0.000 0.000 0.256 122 L C -2.364 174.622 176.870 0.194 0.000 1.063 122 L CA -2.040 52.953 54.840 0.254 0.000 0.922 122 L CB 1.266 43.450 42.059 0.207 0.000 1.238 122 L HN 0.098 nan 8.230 nan 0.000 0.466 123 P HA 0.074 nan 4.420 nan 0.000 0.265 123 P C 0.582 177.929 177.300 0.077 0.000 1.222 123 P CA 0.283 63.444 63.100 0.102 0.000 0.767 123 P CB 1.423 33.141 31.700 0.030 0.000 0.801 124 S N 1.964 117.716 115.700 0.086 0.000 2.501 124 S HA 0.013 4.483 4.470 0.000 0.000 0.220 124 S C 0.747 175.207 174.600 -0.232 0.000 0.997 124 S CA 0.407 58.561 58.200 -0.078 0.000 0.919 124 S CB -0.422 62.684 63.200 -0.156 0.000 0.778 124 S HN 0.406 nan 8.310 nan 0.000 0.523 125 Y N 0.879 121.205 120.300 0.044 0.000 2.458 125 Y HA 0.221 4.771 4.550 0.000 0.000 0.256 125 Y C 2.288 178.195 175.900 0.011 0.000 1.159 125 Y CA 0.363 58.483 58.100 0.032 0.000 1.261 125 Y CB 0.378 38.858 38.460 0.033 0.000 1.119 125 Y HN 0.353 nan 8.280 nan 0.000 0.524 126 S N -1.545 114.209 115.700 0.090 0.000 2.807 126 S HA 0.299 4.769 4.470 0.000 0.000 0.247 126 S C 0.699 175.280 174.600 -0.032 0.000 1.078 126 S CA -0.403 57.811 58.200 0.023 0.000 0.867 126 S CB 0.407 63.602 63.200 -0.008 0.000 0.797 126 S HN -0.101 nan 8.310 nan 0.000 0.515 127 R N 1.654 122.105 120.500 -0.082 0.000 2.691 127 R HA 0.730 5.070 4.340 0.000 0.000 0.259 127 R C -0.439 175.860 176.300 -0.001 0.000 1.048 127 R CA -0.440 55.592 56.100 -0.113 0.000 1.086 127 R CB 0.520 30.577 30.300 -0.405 0.000 1.166 127 R HN 0.324 nan 8.270 nan 0.000 0.526 128 K N 0.043 120.482 120.400 0.065 0.000 2.208 128 K HA 0.224 4.544 4.320 0.000 0.000 0.241 128 K C 1.005 177.669 176.600 0.106 0.000 1.087 128 K CA -0.828 55.501 56.287 0.070 0.000 0.883 128 K CB 1.138 33.682 32.500 0.073 0.000 1.360 128 K HN 0.523 nan 8.250 nan 0.000 0.496 129 E N 0.841 121.073 120.200 0.054 0.000 2.086 129 E HA -0.336 4.014 4.350 0.000 0.000 0.205 129 E C 1.330 177.980 176.600 0.084 0.000 1.027 129 E CA 1.976 58.399 56.400 0.038 0.000 0.830 129 E CB 0.022 29.721 29.700 -0.000 0.000 0.751 129 E HN 0.355 nan 8.360 nan 0.000 0.456 130 N N -0.491 118.280 118.700 0.119 0.000 2.084 130 N HA -0.190 4.550 4.740 0.000 0.000 0.190 130 N C 1.622 177.210 175.510 0.130 0.000 1.030 130 N CA 1.319 54.441 53.050 0.119 0.000 0.849 130 N CB -0.665 37.902 38.487 0.132 0.000 1.012 130 N HN 0.324 nan 8.380 nan 0.000 0.423 131 Y N 1.426 121.757 120.300 0.053 0.000 2.097 131 Y HA -0.182 4.368 4.550 0.000 0.000 0.282 131 Y C 2.352 178.284 175.900 0.052 0.000 1.152 131 Y CA 2.115 60.246 58.100 0.052 0.000 1.136 131 Y CB -0.831 37.658 38.460 0.048 0.000 0.975 131 Y HN 0.046 nan 8.280 nan 0.000 0.498 132 G N 0.021 108.901 108.800 0.134 0.000 2.529 132 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 132 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 132 G C 1.826 176.701 174.900 -0.041 0.000 1.177 132 G CA 1.696 46.823 45.100 0.044 0.000 0.773 132 G HN 0.678 nan 8.290 nan 0.000 0.573 133 A N 0.955 123.773 122.820 -0.003 0.000 1.851 133 A HA -0.115 4.205 4.320 0.000 0.000 0.216 133 A C 2.095 179.681 177.584 0.004 0.000 1.195 133 A CA 2.370 54.411 52.037 0.006 0.000 0.622 133 A CB -0.922 18.089 19.000 0.018 0.000 0.831 133 A HN 0.409 nan 8.150 nan 0.000 0.444 134 D N -0.731 119.658 120.400 -0.019 0.000 2.133 134 D HA -0.237 4.403 4.640 0.000 0.000 0.192 134 D C 1.905 178.165 176.300 -0.067 0.000 1.001 134 D CA 1.959 55.956 54.000 -0.005 0.000 0.844 134 D CB -0.150 40.633 40.800 -0.028 0.000 0.944 134 D HN 0.500 nan 8.370 nan 0.000 0.447 135 E N -0.719 119.316 120.200 -0.274 0.000 2.047 135 E HA -0.107 4.243 4.350 0.000 0.000 0.191 135 E C 2.028 178.547 176.600 -0.135 0.000 0.987 135 E CA 1.846 58.059 56.400 -0.312 0.000 0.799 135 E CB -0.660 28.666 29.700 -0.623 0.000 0.752 135 E HN 0.230 nan 8.360 nan 0.000 0.449 136 T N 0.435 114.945 114.554 -0.073 0.000 2.720 136 T HA -0.155 4.195 4.350 0.000 0.000 0.268 136 T C 1.398 176.134 174.700 0.060 0.000 1.037 136 T CA 1.356 63.453 62.100 -0.005 0.000 1.144 136 T CB -0.514 68.365 68.868 0.018 0.000 0.864 136 T HN 0.212 nan 8.240 nan 0.000 0.444 137 F N 1.997 121.899 119.950 -0.079 0.000 2.146 137 F HA 0.078 4.605 4.527 0.000 0.000 0.298 137 F C 2.478 178.232 175.800 -0.077 0.000 1.096 137 F CA 0.904 58.867 58.000 -0.062 0.000 1.275 137 F CB -0.367 38.607 39.000 -0.043 0.000 1.008 137 F HN -0.086 nan 8.300 nan 0.000 0.480 138 R N 0.355 120.770 120.500 -0.142 0.000 2.082 138 R HA -0.194 4.146 4.340 0.000 0.000 0.234 138 R C 2.420 178.555 176.300 -0.274 0.000 1.136 138 R CA 1.596 57.541 56.100 -0.258 0.000 0.935 138 R CB -0.932 29.269 30.300 -0.164 0.000 0.842 138 R HN 0.346 nan 8.270 nan 0.000 0.430 139 A N 1.355 124.066 122.820 -0.182 0.000 1.896 139 A HA -0.241 4.079 4.320 0.000 0.000 0.220 139 A C 2.308 179.794 177.584 -0.163 0.000 1.206 139 A CA 1.871 53.816 52.037 -0.153 0.000 0.647 139 A CB -0.886 18.058 19.000 -0.093 0.000 0.828 139 A HN 0.390 nan 8.150 nan 0.000 0.455 140 L N -1.018 120.117 121.223 -0.146 0.000 1.989 140 L HA -0.194 4.146 4.340 0.000 0.000 0.211 140 L C 2.612 179.370 176.870 -0.187 0.000 1.071 140 L CA 1.508 56.272 54.840 -0.126 0.000 0.749 140 L CB -0.641 41.382 42.059 -0.059 0.000 0.890 140 L HN 0.285 nan 8.230 nan 0.000 0.431 141 V N -0.297 119.421 119.914 -0.327 0.000 2.287 141 V HA -0.326 3.794 4.120 0.000 0.000 0.248 141 V C 2.711 178.659 176.094 -0.244 0.000 1.053 141 V CA 1.776 63.874 62.300 -0.336 0.000 1.027 141 V CB -0.671 30.818 31.823 -0.557 0.000 0.646 141 V HN 0.443 nan 8.190 nan 0.000 0.447 142 R N -0.261 120.024 120.500 -0.358 0.000 2.159 142 R HA -0.156 4.184 4.340 0.000 0.000 0.237 142 R C 2.000 178.185 176.300 -0.191 0.000 1.131 142 R CA 1.681 57.515 56.100 -0.443 0.000 0.982 142 R CB -0.258 29.732 30.300 -0.518 0.000 0.868 142 R HN 0.540 nan 8.270 nan 0.000 0.453 143 A N -0.613 122.121 122.820 -0.143 0.000 2.147 143 A HA 0.135 4.455 4.320 0.000 0.000 0.211 143 A C 1.771 179.324 177.584 -0.052 0.000 1.160 143 A CA 0.185 52.173 52.037 -0.081 0.000 0.781 143 A CB 0.296 19.252 19.000 -0.074 0.000 0.842 143 A HN 0.241 nan 8.150 nan 0.000 0.475 144 L N -1.513 119.676 121.223 -0.057 0.000 2.526 144 L HA 0.345 4.685 4.340 0.000 0.000 0.210 144 L C 1.366 178.226 176.870 -0.018 0.000 1.048 144 L CA 0.320 55.141 54.840 -0.033 0.000 0.852 144 L CB -0.251 41.788 42.059 -0.034 0.000 1.128 144 L HN 0.223 nan 8.230 nan 0.000 0.482 145 A N 1.024 123.833 122.820 -0.019 0.000 2.477 145 A HA 0.468 4.788 4.320 0.000 0.000 0.246 145 A C -0.406 177.190 177.584 0.020 0.000 1.078 145 A CA 0.217 52.255 52.037 0.003 0.000 0.770 145 A CB 0.241 19.246 19.000 0.008 0.000 1.011 145 A HN 0.014 nan 8.150 nan 0.000 0.494 146 V N 5.125 125.045 119.914 0.010 0.000 2.760 146 V HA 0.418 4.538 4.120 0.000 0.000 0.309 146 V C -2.245 173.847 176.094 -0.003 0.000 1.077 146 V CA -1.341 60.963 62.300 0.007 0.000 0.910 146 V CB 2.156 33.981 31.823 0.004 0.000 1.008 146 V HN 0.923 nan 8.190 nan 0.000 0.424 147 P HA 0.255 nan 4.420 nan 0.000 0.267 147 P C -0.904 176.386 177.300 -0.017 0.000 1.200 147 P CA 0.146 63.236 63.100 -0.018 0.000 0.772 147 P CB 0.625 32.312 31.700 -0.022 0.000 0.855 148 M N -0.123 119.463 119.600 -0.022 0.000 2.716 148 M HA 0.290 4.770 4.480 0.000 0.000 0.278 148 M C 0.162 176.442 176.300 -0.033 0.000 1.281 148 M CA -0.992 54.295 55.300 -0.022 0.000 0.814 148 M CB 1.836 34.425 32.600 -0.018 0.000 1.719 148 M HN 0.220 nan 8.290 nan 0.000 0.457 149 E N 1.883 122.066 120.200 -0.028 0.000 2.413 149 E HA 0.088 4.438 4.350 0.000 0.000 0.263 149 E C -0.538 176.028 176.600 -0.057 0.000 1.015 149 E CA 0.127 56.505 56.400 -0.036 0.000 0.916 149 E CB 0.616 30.304 29.700 -0.020 0.000 0.947 149 E HN 0.306 nan 8.360 nan 0.000 0.440 150 R N 1.148 121.590 120.500 -0.097 0.000 2.738 150 R HA 0.072 4.412 4.340 0.000 0.000 0.268 150 R C 0.060 176.314 176.300 -0.077 0.000 1.062 150 R CA 0.051 56.039 56.100 -0.186 0.000 1.158 150 R CB 0.026 30.095 30.300 -0.386 0.000 1.046 150 R HN 0.483 nan 8.270 nan 0.000 0.493 151 T N 3.384 117.925 114.554 -0.021 0.000 2.934 151 T HA 0.014 4.364 4.350 0.000 0.000 0.306 151 T C -1.223 173.578 174.700 0.168 0.000 1.042 151 T CA -1.121 61.042 62.100 0.105 0.000 1.145 151 T CB 0.308 69.283 68.868 0.177 0.000 0.982 151 T HN 0.398 nan 8.240 nan 0.000 0.544 152 P HA -0.103 nan 4.420 nan 0.000 0.214 152 P C 0.580 177.950 177.300 0.118 0.000 1.163 152 P CA 1.189 64.346 63.100 0.096 0.000 0.889 152 P CB 0.215 31.948 31.700 0.055 0.000 0.790 153 E N -0.018 120.239 120.200 0.095 0.000 2.349 153 E HA 0.170 4.520 4.350 0.000 0.000 0.265 153 E C -0.274 176.352 176.600 0.043 0.000 1.064 153 E CA -0.672 55.760 56.400 0.053 0.000 0.886 153 E CB 0.950 30.669 29.700 0.032 0.000 1.036 153 E HN -0.161 nan 8.360 nan 0.000 0.413 154 V N 3.346 123.192 119.914 -0.114 0.000 2.409 154 V HA 0.086 4.206 4.120 0.000 0.000 0.270 154 V C 0.693 176.725 176.094 -0.103 0.000 1.019 154 V CA 0.120 62.202 62.300 -0.363 0.000 1.066 154 V CB -0.531 31.120 31.823 -0.286 0.000 1.021 154 V HN 0.693 nan 8.190 nan 0.000 0.476 155 T N 1.912 116.495 114.554 0.048 0.000 2.916 155 T HA 0.805 5.155 4.350 0.000 0.000 0.292 155 T C -0.378 174.338 174.700 0.027 0.000 1.064 155 T CA -0.558 61.589 62.100 0.078 0.000 1.011 155 T CB 2.014 70.931 68.868 0.080 0.000 1.152 155 T HN 1.006 nan 8.240 nan 0.000 0.510 156 C N 0.496 119.685 119.300 -0.185 0.000 3.291 156 C HA 0.803 5.263 4.460 0.000 0.000 0.316 156 C C -0.727 174.102 174.990 -0.269 0.000 1.391 156 C CA -1.075 57.660 59.018 -0.471 0.000 1.394 156 C CB 0.249 27.140 27.740 -1.414 0.000 1.744 156 C HN 1.097 nan 8.230 nan 0.000 0.461 157 N N -0.023 118.536 118.700 -0.234 0.000 2.482 157 N HA 0.725 5.465 4.740 0.000 0.000 0.279 157 N C -1.258 174.200 175.510 -0.086 0.000 1.182 157 N CA -0.655 52.337 53.050 -0.098 0.000 0.969 157 N CB 1.073 39.549 38.487 -0.019 0.000 1.201 157 N HN 0.624 nan 8.380 nan 0.000 0.523 158 L N 2.242 123.448 121.223 -0.028 0.000 2.318 158 L HA 0.431 4.771 4.340 0.000 0.000 0.277 158 L C -1.285 175.593 176.870 0.012 0.000 1.008 158 L CA -0.760 54.069 54.840 -0.018 0.000 0.846 158 L CB 0.689 42.732 42.059 -0.026 0.000 1.220 158 L HN 0.253 nan 8.230 nan 0.000 0.423 159 L N 2.562 123.803 121.223 0.030 0.000 2.322 159 L HA 0.720 5.060 4.340 0.000 0.000 0.279 159 L C 0.917 177.789 176.870 0.003 0.000 1.036 159 L CA 0.252 55.131 54.840 0.065 0.000 0.807 159 L CB 1.426 43.584 42.059 0.164 0.000 1.226 159 L HN 0.772 nan 8.230 nan 0.000 0.433 160 G N 2.221 110.942 108.800 -0.132 0.000 2.201 160 G HA2 -0.129 3.831 3.960 0.000 0.000 0.212 160 G HA3 -0.129 3.831 3.960 0.000 0.000 0.212 160 G C 0.345 175.257 174.900 0.020 0.000 0.994 160 G CA -0.108 44.964 45.100 -0.047 0.000 0.644 160 G HN 0.965 nan 8.290 nan 0.000 0.508 161 A N 1.327 124.143 122.820 -0.007 0.000 2.395 161 A HA 0.694 5.014 4.320 0.000 0.000 0.286 161 A C 0.828 178.459 177.584 0.077 0.000 1.193 161 A CA 1.323 53.380 52.037 0.034 0.000 0.852 161 A CB 0.005 19.041 19.000 0.061 0.000 1.118 161 A HN 1.718 nan 8.150 nan 0.000 0.524 162 T N -0.224 114.510 114.554 0.300 0.000 2.919 162 T HA 0.762 5.112 4.350 0.000 0.000 0.282 162 T C 0.303 175.043 174.700 0.066 0.000 1.020 162 T CA -0.179 61.970 62.100 0.081 0.000 0.994 162 T CB 1.252 70.118 68.868 -0.003 0.000 1.180 162 T HN 1.478 nan 8.240 nan 0.000 0.566 163 A N 1.064 123.919 122.820 0.059 0.000 2.462 163 A HA 0.529 4.849 4.320 0.000 0.000 0.243 163 A C 1.081 178.712 177.584 0.077 0.000 1.076 163 A CA -0.322 51.788 52.037 0.122 0.000 0.773 163 A CB -0.942 18.186 19.000 0.213 0.000 1.010 163 A HN 1.674 nan 8.150 nan 0.000 0.493 164 L N -0.081 121.178 121.223 0.060 0.000 3.717 164 L HA -0.187 4.153 4.340 0.000 0.000 0.411 164 L C 0.747 177.618 176.870 0.001 0.000 1.233 164 L CA 0.179 54.993 54.840 -0.043 0.000 0.917 164 L CB -1.109 40.790 42.059 -0.266 0.000 1.902 164 L HN 1.095 nan 8.230 nan 0.000 0.894 165 G N -0.177 108.469 108.800 -0.257 0.000 2.371 165 G HA2 0.398 4.358 3.960 0.000 0.000 0.326 165 G HA3 0.398 4.358 3.960 0.000 0.000 0.326 165 G C -0.782 173.859 174.900 -0.432 0.000 1.127 165 G CA -0.492 43.998 45.100 -1.017 0.000 0.885 165 G HN 0.171 nan 8.290 nan 0.000 0.477 166 F N 3.938 123.703 119.950 -0.310 0.000 2.506 166 F HA 0.265 4.792 4.527 0.000 0.000 0.369 166 F C 1.248 176.983 175.800 -0.109 0.000 1.114 166 F CA -0.521 57.325 58.000 -0.257 0.000 1.121 166 F CB 0.196 39.093 39.000 -0.171 0.000 1.104 166 F HN 0.529 nan 8.300 nan 0.000 0.564 167 R N 3.399 123.446 120.500 -0.755 0.000 3.776 167 R HA -0.269 4.071 4.340 0.000 0.000 0.312 167 R C 0.819 177.074 176.300 -0.076 0.000 1.181 167 R CA 1.121 56.903 56.100 -0.529 0.000 0.836 167 R CB -2.920 26.988 30.300 -0.654 0.000 1.324 167 R HN 0.785 nan 8.270 nan 0.000 0.501 168 H N 0.515 119.488 119.070 -0.162 0.000 2.321 168 H HA 0.003 4.559 4.556 0.000 0.000 0.300 168 H C 2.151 177.481 175.328 0.004 0.000 1.087 168 H CA 1.939 57.977 56.048 -0.017 0.000 1.319 168 H CB -0.040 29.686 29.762 -0.060 0.000 1.379 168 H HN 0.367 nan 8.280 nan 0.000 0.501 169 R N 0.557 121.122 120.500 0.110 0.000 2.143 169 R HA -0.187 4.153 4.340 0.000 0.000 0.239 169 R C 1.180 177.497 176.300 0.029 0.000 1.126 169 R CA 2.429 58.570 56.100 0.067 0.000 0.927 169 R CB -0.166 30.168 30.300 0.057 0.000 0.860 169 R HN 0.308 nan 8.270 nan 0.000 0.433 170 D N -0.025 120.340 120.400 -0.059 0.000 2.277 170 D HA -0.069 4.571 4.640 0.000 0.000 0.208 170 D C 1.412 177.631 176.300 -0.136 0.000 0.962 170 D CA 0.710 54.628 54.000 -0.136 0.000 0.865 170 D CB -0.285 40.259 40.800 -0.427 0.000 0.939 170 D HN 0.280 nan 8.370 nan 0.000 0.510 171 D N 0.293 120.634 120.400 -0.098 0.000 2.084 171 D HA -0.110 4.530 4.640 0.000 0.000 0.194 171 D C 2.323 178.591 176.300 -0.053 0.000 0.990 171 D CA 0.557 54.507 54.000 -0.084 0.000 0.826 171 D CB -0.361 40.420 40.800 -0.030 0.000 0.971 171 D HN 0.006 nan 8.370 nan 0.000 0.453 172 V N 1.621 121.530 119.914 -0.008 0.000 2.278 172 V HA -0.329 3.791 4.120 0.000 0.000 0.251 172 V C 2.521 178.630 176.094 0.025 0.000 1.062 172 V CA 2.145 64.448 62.300 0.005 0.000 1.038 172 V CB -0.906 30.937 31.823 0.034 0.000 0.646 172 V HN 0.218 nan 8.190 nan 0.000 0.447 173 A N -0.331 122.528 122.820 0.066 0.000 1.865 173 A HA -0.284 4.036 4.320 0.000 0.000 0.217 173 A C 2.208 179.860 177.584 0.113 0.000 1.191 173 A CA 2.193 54.299 52.037 0.115 0.000 0.623 173 A CB -0.606 18.534 19.000 0.234 0.000 0.826 173 A HN 0.565 nan 8.150 nan 0.000 0.444 174 E N -0.257 120.016 120.200 0.122 0.000 2.077 174 E HA -0.115 4.235 4.350 0.000 0.000 0.193 174 E C 1.838 178.442 176.600 0.006 0.000 0.989 174 E CA 1.553 58.009 56.400 0.093 0.000 0.800 174 E CB -0.302 29.416 29.700 0.031 0.000 0.746 174 E HN 0.281 nan 8.360 nan 0.000 0.452 175 V N -0.047 119.843 119.914 -0.040 0.000 2.358 175 V HA -0.231 3.889 4.120 0.000 0.000 0.246 175 V C 2.320 178.423 176.094 0.014 0.000 1.047 175 V CA 2.047 64.317 62.300 -0.051 0.000 1.035 175 V CB -0.974 30.776 31.823 -0.122 0.000 0.658 175 V HN 0.314 nan 8.190 nan 0.000 0.452 176 T N -0.370 114.194 114.554 0.016 0.000 2.653 176 T HA -0.318 4.032 4.350 0.000 0.000 0.268 176 T C 1.985 176.706 174.700 0.035 0.000 1.035 176 T CA 2.155 64.272 62.100 0.028 0.000 1.154 176 T CB -0.265 68.618 68.868 0.024 0.000 0.862 176 T HN 0.426 nan 8.240 nan 0.000 0.441 177 K N 0.418 120.840 120.400 0.037 0.000 2.032 177 K HA -0.145 4.175 4.320 0.000 0.000 0.209 177 K C 2.101 178.726 176.600 0.043 0.000 1.048 177 K CA 1.448 57.759 56.287 0.039 0.000 0.927 177 K CB -0.213 32.318 32.500 0.052 0.000 0.712 177 K HN 0.346 nan 8.250 nan 0.000 0.441 178 L N -1.098 120.147 121.223 0.035 0.000 2.270 178 L HA 0.053 4.393 4.340 0.000 0.000 0.210 178 L C 1.741 178.647 176.870 0.060 0.000 1.104 178 L CA 1.217 56.078 54.840 0.036 0.000 0.804 178 L CB -0.542 41.496 42.059 -0.034 0.000 0.937 178 L HN 0.011 nan 8.230 nan 0.000 0.450 179 L N 0.275 121.545 121.223 0.079 0.000 2.217 179 L HA 0.040 4.380 4.340 0.000 0.000 0.211 179 L C 2.807 179.711 176.870 0.056 0.000 1.107 179 L CA 0.886 55.778 54.840 0.086 0.000 0.783 179 L CB -0.615 41.510 42.059 0.110 0.000 0.919 179 L HN 0.419 nan 8.230 nan 0.000 0.442 180 A N -0.146 122.701 122.820 0.045 0.000 1.898 180 A HA -0.163 4.157 4.320 0.000 0.000 0.216 180 A C 2.315 179.917 177.584 0.030 0.000 1.181 180 A CA 2.053 54.110 52.037 0.032 0.000 0.620 180 A CB -0.844 18.172 19.000 0.027 0.000 0.819 180 A HN 0.410 nan 8.150 nan 0.000 0.442 181 T N -0.931 113.645 114.554 0.037 0.000 2.962 181 T HA -0.029 4.321 4.350 0.000 0.000 0.270 181 T C 1.564 176.282 174.700 0.030 0.000 1.088 181 T CA 1.383 63.505 62.100 0.037 0.000 1.127 181 T CB -0.204 68.698 68.868 0.056 0.000 0.883 181 T HN 0.380 nan 8.240 nan 0.000 0.493 182 M N 0.711 120.327 119.600 0.028 0.000 2.495 182 M HA 0.299 4.779 4.480 0.000 0.000 0.237 182 M C 1.289 177.592 176.300 0.006 0.000 1.131 182 M CA 0.112 55.420 55.300 0.013 0.000 1.032 182 M CB 0.239 32.842 32.600 0.004 0.000 1.513 182 M HN 0.477 nan 8.290 nan 0.000 0.488 183 G N 1.943 110.751 108.800 0.013 0.000 2.160 183 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 183 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 183 G C -0.163 174.743 174.900 0.010 0.000 1.022 183 G CA -0.124 44.980 45.100 0.006 0.000 0.741 183 G HN 0.515 nan 8.290 nan 0.000 0.508 184 I N 0.430 121.018 120.570 0.030 0.000 2.382 184 I HA 0.348 4.518 4.170 0.000 0.000 0.285 184 I C 0.438 176.575 176.117 0.033 0.000 1.007 184 I CA -0.813 60.515 61.300 0.047 0.000 1.142 184 I CB 1.633 39.703 38.000 0.117 0.000 1.289 184 I HN 0.087 nan 8.210 nan 0.000 0.453 185 K N 5.423 125.834 120.400 0.018 0.000 2.185 185 K HA 0.419 4.739 4.320 0.000 0.000 0.271 185 K C -0.657 175.941 176.600 -0.003 0.000 1.013 185 K CA -0.479 55.815 56.287 0.012 0.000 0.943 185 K CB 1.893 34.401 32.500 0.013 0.000 0.998 185 K HN 0.405 nan 8.250 nan 0.000 0.468 186 V N 4.464 124.374 119.914 -0.006 0.000 2.432 186 V HA 0.047 4.167 4.120 0.000 0.000 0.271 186 V C 0.743 176.829 176.094 -0.014 0.000 1.046 186 V CA -0.080 62.206 62.300 -0.024 0.000 0.945 186 V CB 0.729 32.542 31.823 -0.016 0.000 0.992 186 V HN 1.015 nan 8.190 nan 0.000 0.471 187 N N 5.875 124.561 118.700 -0.023 0.000 2.093 187 N HA -0.004 4.736 4.740 0.000 0.000 0.191 187 N C 0.082 175.594 175.510 0.004 0.000 1.062 187 N CA 1.754 54.802 53.050 -0.003 0.000 0.854 187 N CB 0.122 38.607 38.487 -0.003 0.000 1.043 187 N HN 0.500 nan 8.380 nan 0.000 0.438 188 V N 0.126 120.043 119.914 0.005 0.000 2.531 188 V HA 0.317 4.437 4.120 0.000 0.000 0.301 188 V C -0.798 175.311 176.094 0.025 0.000 1.034 188 V CA -1.072 61.241 62.300 0.022 0.000 0.865 188 V CB 1.214 33.059 31.823 0.037 0.000 0.995 188 V HN 0.478 nan 8.190 nan 0.000 0.424 189 C N 5.842 125.157 119.300 0.026 0.000 2.285 189 C HA 0.905 5.365 4.460 0.000 0.000 0.335 189 C C 0.394 175.406 174.990 0.037 0.000 1.267 189 C CA 0.022 59.054 59.018 0.024 0.000 1.762 189 C CB -0.620 27.129 27.740 0.014 0.000 2.365 189 C HN 1.097 nan 8.230 nan 0.000 0.527 190 A N 6.770 129.613 122.820 0.039 0.000 2.539 190 A HA 0.793 5.113 4.320 0.000 0.000 0.296 190 A C -2.411 175.008 177.584 -0.275 0.000 1.073 190 A CA -1.008 51.046 52.037 0.028 0.000 0.700 190 A CB 1.307 20.467 19.000 0.267 0.000 1.296 190 A HN 0.496 nan 8.150 nan 0.000 0.405 191 P HA -0.021 nan 4.420 nan 0.000 0.221 191 P C 0.519 177.789 177.300 -0.050 0.000 1.150 191 P CA 0.269 63.273 63.100 -0.159 0.000 0.800 191 P CB 0.021 31.594 31.700 -0.211 0.000 0.787 192 L N 0.473 121.665 121.223 -0.052 0.000 2.628 192 L HA 0.155 4.495 4.340 0.000 0.000 0.274 192 L C 1.539 178.417 176.870 0.013 0.000 1.209 192 L CA 1.514 56.354 54.840 0.001 0.000 0.930 192 L CB -1.364 40.716 42.059 0.035 0.000 1.183 192 L HN 0.413 nan 8.230 nan 0.000 0.492 193 G N 3.001 111.809 108.800 0.013 0.000 2.234 193 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 193 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 193 G C 0.404 175.313 174.900 0.015 0.000 0.987 193 G CA 0.291 45.400 45.100 0.014 0.000 0.625 193 G HN 1.239 nan 8.290 nan 0.000 0.532 194 A N 0.370 123.203 122.820 0.022 0.000 2.301 194 A HA 0.828 5.148 4.320 0.000 0.000 0.312 194 A C 0.686 178.288 177.584 0.030 0.000 1.182 194 A CA 0.881 52.937 52.037 0.033 0.000 0.826 194 A CB 0.908 19.943 19.000 0.057 0.000 1.134 194 A HN 1.876 nan 8.150 nan 0.000 0.501 195 S N 2.208 117.923 115.700 0.025 0.000 2.645 195 S HA 0.473 4.943 4.470 0.000 0.000 0.266 195 S C -2.028 172.589 174.600 0.029 0.000 1.258 195 S CA -0.963 57.248 58.200 0.020 0.000 0.990 195 S CB 0.652 63.860 63.200 0.014 0.000 0.967 195 S HN 0.397 nan 8.310 nan 0.000 0.556 196 P HA 0.053 nan 4.420 nan 0.000 0.223 196 P C 0.361 177.672 177.300 0.017 0.000 1.151 196 P CA 0.847 63.960 63.100 0.022 0.000 0.787 196 P CB -0.065 31.644 31.700 0.014 0.000 0.788 197 D N -0.726 119.684 120.400 0.017 0.000 2.183 197 D HA -0.123 4.517 4.640 0.000 0.000 0.203 197 D C 1.586 177.897 176.300 0.017 0.000 0.969 197 D CA 0.915 54.924 54.000 0.015 0.000 0.842 197 D CB -0.603 40.205 40.800 0.014 0.000 0.957 197 D HN 0.134 nan 8.370 nan 0.000 0.484 198 D N 0.181 120.594 120.400 0.023 0.000 2.117 198 D HA -0.088 4.552 4.640 0.000 0.000 0.197 198 D C 2.312 178.632 176.300 0.032 0.000 0.987 198 D CA 0.429 54.445 54.000 0.028 0.000 0.829 198 D CB -0.069 40.751 40.800 0.034 0.000 0.961 198 D HN 0.247 nan 8.370 nan 0.000 0.460 199 L N 0.599 121.844 121.223 0.036 0.000 2.079 199 L HA -0.139 4.201 4.340 0.000 0.000 0.210 199 L C 2.551 179.425 176.870 0.007 0.000 1.081 199 L CA 0.977 55.834 54.840 0.028 0.000 0.752 199 L CB -0.353 41.717 42.059 0.018 0.000 0.896 199 L HN -0.036 nan 8.230 nan 0.000 0.433 200 R N 0.947 121.451 120.500 0.007 0.000 2.200 200 R HA -0.160 4.180 4.340 0.000 0.000 0.234 200 R C 1.369 177.672 176.300 0.005 0.000 1.127 200 R CA 1.212 57.314 56.100 0.003 0.000 0.989 200 R CB -0.160 30.143 30.300 0.004 0.000 0.869 200 R HN 0.471 nan 8.270 nan 0.000 0.459 201 K N 0.148 120.554 120.400 0.009 0.000 2.699 201 K HA 0.149 4.469 4.320 0.000 0.000 0.210 201 K C 0.948 177.554 176.600 0.010 0.000 1.076 201 K CA -0.084 56.208 56.287 0.008 0.000 1.109 201 K CB 0.352 32.858 32.500 0.010 0.000 0.862 201 K HN 0.050 nan 8.250 nan 0.000 0.470 202 L N 0.571 121.800 121.223 0.011 0.000 2.156 202 L HA -0.015 4.325 4.340 0.000 0.000 0.208 202 L C 2.343 179.216 176.870 0.005 0.000 1.095 202 L CA 1.406 56.254 54.840 0.013 0.000 0.770 202 L CB -0.311 41.757 42.059 0.015 0.000 0.914 202 L HN 0.621 nan 8.230 nan 0.000 0.439 203 G N -0.169 108.630 108.800 -0.001 0.000 2.498 203 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 203 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 203 G C 1.347 176.234 174.900 -0.022 0.000 1.119 203 G CA 0.574 45.667 45.100 -0.010 0.000 0.766 203 G HN 0.626 nan 8.290 nan 0.000 0.552 204 Q N -0.262 119.527 119.800 -0.018 0.000 2.360 204 Q HA 0.565 4.905 4.340 0.000 0.000 0.202 204 Q C 1.042 177.022 176.000 -0.033 0.000 0.915 204 Q CA 0.158 55.942 55.803 -0.031 0.000 0.943 204 Q CB 0.208 28.938 28.738 -0.013 0.000 1.064 204 Q HN 0.255 nan 8.270 nan 0.000 0.511 205 A N 0.665 123.479 122.820 -0.011 0.000 2.351 205 A HA 0.237 4.557 4.320 0.000 0.000 0.257 205 A C -0.335 177.268 177.584 0.031 0.000 1.087 205 A CA -0.388 51.666 52.037 0.028 0.000 0.798 205 A CB 0.360 19.357 19.000 -0.005 0.000 1.033 205 A HN 0.402 nan 8.150 nan 0.000 0.488 206 H N 0.183 119.299 119.070 0.077 0.000 2.372 206 H HA 0.226 4.782 4.556 0.000 0.000 0.301 206 H C 0.225 175.723 175.328 0.283 0.000 1.065 206 H CA 2.291 58.444 56.048 0.176 0.000 1.364 206 H CB -0.051 29.860 29.762 0.248 0.000 1.406 206 H HN 0.679 nan 8.280 nan 0.000 0.521 207 F N -2.238 117.807 119.950 0.159 0.000 2.754 207 F HA 0.547 5.074 4.527 0.000 0.000 0.320 207 F C -1.430 174.443 175.800 0.123 0.000 1.156 207 F CA -1.486 56.584 58.000 0.116 0.000 0.950 207 F CB 1.478 40.530 39.000 0.085 0.000 1.388 207 F HN -0.314 nan 8.300 nan 0.000 0.485 208 N N 0.660 119.461 118.700 0.167 0.000 2.284 208 N HA 0.461 5.201 4.740 0.000 0.000 0.300 208 N C -1.644 173.987 175.510 0.202 0.000 1.047 208 N CA -0.587 52.501 53.050 0.063 0.000 0.821 208 N CB 2.764 41.352 38.487 0.168 0.000 1.337 208 N HN 0.502 nan 8.380 nan 0.000 0.482 209 V N 2.434 122.396 119.914 0.080 0.000 2.334 209 V HA 0.197 4.317 4.120 0.000 0.000 0.267 209 V C 0.567 176.738 176.094 0.128 0.000 1.040 209 V CA -0.635 61.789 62.300 0.207 0.000 0.866 209 V CB 0.971 32.905 31.823 0.184 0.000 1.019 209 V HN 0.479 nan 8.190 nan 0.000 0.468 210 L N 6.494 127.831 121.223 0.190 0.000 2.385 210 L HA 0.274 4.614 4.340 0.000 0.000 0.285 210 L C 1.094 177.942 176.870 -0.036 0.000 1.125 210 L CA 0.077 54.980 54.840 0.105 0.000 0.890 210 L CB 0.880 43.066 42.059 0.212 0.000 1.251 210 L HN 0.750 nan 8.230 nan 0.000 0.445 211 M N 4.264 123.761 119.600 -0.172 0.000 2.236 211 M HA -0.037 4.443 4.480 0.000 0.000 0.266 211 M C -0.546 175.296 176.300 -0.764 0.000 1.070 211 M CA 1.349 56.330 55.300 -0.533 0.000 1.137 211 M CB 0.157 32.368 32.600 -0.649 0.000 1.378 211 M HN 0.435 nan 8.290 nan 0.000 0.426 212 Y N -1.582 118.671 120.300 -0.078 0.000 2.333 212 Y HA 0.291 4.841 4.550 0.000 0.000 0.324 212 Y C -2.049 173.852 175.900 0.002 0.000 1.033 212 Y CA -2.148 55.931 58.100 -0.035 0.000 1.224 212 Y CB 0.411 38.857 38.460 -0.024 0.000 1.120 212 Y HN -0.062 nan 8.280 nan 0.000 0.457 213 P HA -0.237 nan 4.420 nan 0.000 0.216 213 P C 1.254 178.621 177.300 0.111 0.000 1.154 213 P CA 1.939 65.098 63.100 0.099 0.000 0.865 213 P CB 0.436 32.188 31.700 0.086 0.000 0.789 214 E N -0.663 119.621 120.200 0.140 0.000 2.118 214 E HA -0.160 4.190 4.350 0.000 0.000 0.195 214 E C 1.327 177.991 176.600 0.106 0.000 0.992 214 E CA 2.112 58.583 56.400 0.117 0.000 0.804 214 E CB -1.630 28.140 29.700 0.117 0.000 0.741 214 E HN 0.388 nan 8.360 nan 0.000 0.458 215 T N -3.907 110.720 114.554 0.122 0.000 3.200 215 T HA 0.520 4.870 4.350 0.000 0.000 0.284 215 T C 1.136 175.880 174.700 0.073 0.000 1.009 215 T CA 0.091 62.237 62.100 0.077 0.000 0.907 215 T CB 0.719 69.613 68.868 0.043 0.000 1.120 215 T HN 0.201 nan 8.240 nan 0.000 0.534 216 G N 0.697 109.563 108.800 0.109 0.000 2.626 216 G HA2 0.172 4.132 3.960 0.000 0.000 0.193 216 G HA3 0.172 4.132 3.960 0.000 0.000 0.193 216 G C 0.994 175.936 174.900 0.069 0.000 1.195 216 G CA 0.253 45.440 45.100 0.145 0.000 0.864 216 G HN 0.343 nan 8.290 nan 0.000 0.790 217 E N 1.708 121.917 120.200 0.014 0.000 2.136 217 E HA -0.212 4.138 4.350 0.000 0.000 0.208 217 E C 2.390 178.921 176.600 -0.114 0.000 1.035 217 E CA 2.243 58.602 56.400 -0.068 0.000 0.838 217 E CB -0.329 29.376 29.700 0.009 0.000 0.748 217 E HN 0.312 nan 8.360 nan 0.000 0.459 218 S N -1.097 114.583 115.700 -0.033 0.000 2.414 218 S HA 0.069 4.539 4.470 0.000 0.000 0.227 218 S C 1.769 176.334 174.600 -0.058 0.000 1.022 218 S CA 0.716 58.893 58.200 -0.038 0.000 0.958 218 S CB -0.007 63.175 63.200 -0.030 0.000 0.797 218 S HN 0.492 nan 8.310 nan 0.000 0.493 219 A N 1.007 123.794 122.820 -0.055 0.000 2.030 219 A HA 0.502 4.822 4.320 0.000 0.000 0.215 219 A C 2.192 179.723 177.584 -0.088 0.000 1.164 219 A CA 0.984 52.953 52.037 -0.114 0.000 0.697 219 A CB -0.616 18.200 19.000 -0.306 0.000 0.827 219 A HN 0.441 nan 8.150 nan 0.000 0.457 220 A N 0.190 122.900 122.820 -0.182 0.000 1.898 220 A HA -0.126 4.194 4.320 0.000 0.000 0.216 220 A C 2.231 179.592 177.584 -0.371 0.000 1.181 220 A CA 1.451 53.251 52.037 -0.394 0.000 0.620 220 A CB -0.422 18.012 19.000 -0.943 0.000 0.819 220 A HN 0.477 nan 8.150 nan 0.000 0.442 221 R N -1.943 118.360 120.500 -0.327 0.000 2.092 221 R HA -0.126 4.214 4.340 0.000 0.000 0.231 221 R C 2.199 178.523 176.300 0.040 0.000 1.119 221 R CA 1.529 57.590 56.100 -0.065 0.000 0.970 221 R CB -0.368 29.921 30.300 -0.018 0.000 0.864 221 R HN 0.804 nan 8.270 nan 0.000 0.440 222 H N 0.469 119.502 119.070 -0.061 0.000 2.395 222 H HA 0.026 4.582 4.556 0.000 0.000 0.299 222 H C 1.753 177.068 175.328 -0.022 0.000 1.070 222 H CA 1.273 57.295 56.048 -0.043 0.000 1.356 222 H CB -0.006 29.707 29.762 -0.082 0.000 1.401 222 H HN 0.057 nan 8.280 nan 0.000 0.524 223 L N 0.042 121.246 121.223 -0.032 0.000 2.376 223 L HA -0.054 4.287 4.340 0.000 0.000 0.219 223 L C 2.328 179.199 176.870 0.002 0.000 1.133 223 L CA 1.067 55.882 54.840 -0.040 0.000 0.816 223 L CB -0.218 41.853 42.059 0.021 0.000 0.933 223 L HN 0.469 nan 8.230 nan 0.000 0.449 224 E N 0.327 120.565 120.200 0.063 0.000 2.060 224 E HA -0.135 4.215 4.350 0.000 0.000 0.189 224 E C 2.280 178.890 176.600 0.015 0.000 0.974 224 E CA 0.411 56.878 56.400 0.111 0.000 0.808 224 E CB 0.246 30.101 29.700 0.259 0.000 0.768 224 E HN 0.376 nan 8.360 nan 0.000 0.453 225 R N 0.340 120.817 120.500 -0.038 0.000 2.082 225 R HA -0.145 4.195 4.340 0.000 0.000 0.234 225 R C 2.361 178.574 176.300 -0.145 0.000 1.136 225 R CA 1.542 57.589 56.100 -0.088 0.000 0.935 225 R CB -0.408 29.824 30.300 -0.114 0.000 0.842 225 R HN 0.129 nan 8.270 nan 0.000 0.430 226 A N 0.299 122.950 122.820 -0.282 0.000 1.878 226 A HA -0.052 4.268 4.320 0.000 0.000 0.213 226 A C 1.982 179.490 177.584 -0.127 0.000 1.192 226 A CA 0.857 52.739 52.037 -0.257 0.000 0.619 226 A CB -0.159 18.570 19.000 -0.452 0.000 0.837 226 A HN 0.460 nan 8.150 nan 0.000 0.446 227 C N -0.387 118.854 119.300 -0.099 0.000 2.780 227 C HA 0.364 4.824 4.460 0.000 0.000 0.287 227 C C 0.906 175.885 174.990 -0.020 0.000 1.288 227 C CA -0.384 58.607 59.018 -0.046 0.000 1.713 227 C CB -1.302 26.422 27.740 -0.027 0.000 1.955 227 C HN 0.614 nan 8.230 nan 0.000 0.613 228 K N 0.480 120.869 120.400 -0.017 0.000 3.020 228 K HA -0.243 4.077 4.320 0.000 0.000 0.266 228 K C -0.291 176.333 176.600 0.041 0.000 1.067 228 K CA 0.757 57.048 56.287 0.007 0.000 0.780 228 K CB -1.113 31.385 32.500 -0.003 0.000 1.220 228 K HN 0.710 nan 8.250 nan 0.000 0.483 229 Q N 1.026 120.867 119.800 0.067 0.000 2.314 229 Q HA 0.200 4.540 4.340 0.000 0.000 0.257 229 Q C -2.186 173.923 176.000 0.182 0.000 0.975 229 Q CA -1.894 53.984 55.803 0.125 0.000 0.933 229 Q CB 0.915 29.729 28.738 0.126 0.000 1.195 229 Q HN 0.059 nan 8.270 nan 0.000 0.426 230 P HA 0.008 nan 4.420 nan 0.000 0.271 230 P C -1.080 176.365 177.300 0.242 0.000 1.218 230 P CA -0.037 63.128 63.100 0.107 0.000 0.780 230 P CB 0.374 32.080 31.700 0.010 0.000 0.901 231 F N -1.310 118.717 119.950 0.129 0.000 2.546 231 F HA 0.621 5.148 4.527 0.000 0.000 0.320 231 F C 0.154 176.043 175.800 0.149 0.000 1.076 231 F CA -1.203 56.894 58.000 0.163 0.000 0.928 231 F CB 0.488 39.562 39.000 0.123 0.000 1.189 231 F HN 0.219 nan 8.300 nan 0.000 0.465 232 T N -0.005 114.751 114.554 0.336 0.000 2.901 232 T HA 0.247 4.597 4.350 0.000 0.000 0.301 232 T C 0.333 175.158 174.700 0.208 0.000 1.012 232 T CA -0.836 61.396 62.100 0.220 0.000 1.135 232 T CB 0.892 69.987 68.868 0.378 0.000 0.936 232 T HN 0.729 nan 8.240 nan 0.000 0.539 233 K N 2.026 122.474 120.400 0.080 0.000 2.372 233 K HA 0.308 4.628 4.320 0.000 0.000 0.200 233 K C 0.043 176.703 176.600 0.100 0.000 1.022 233 K CA -0.016 56.327 56.287 0.093 0.000 1.125 233 K CB 0.197 32.696 32.500 -0.001 0.000 0.855 233 K HN 0.663 nan 8.250 nan 0.000 0.524 234 I N 1.373 122.026 120.570 0.138 0.000 2.406 234 I HA 0.169 4.339 4.170 0.000 0.000 0.290 234 I C -0.381 175.765 176.117 0.048 0.000 0.999 234 I CA -1.189 60.178 61.300 0.112 0.000 1.124 234 I CB 2.221 40.304 38.000 0.138 0.000 1.289 234 I HN -0.350 nan 8.210 nan 0.000 0.441 235 V N 7.661 127.535 119.914 -0.067 0.000 2.368 235 V HA 0.229 4.349 4.120 0.000 0.000 0.266 235 V C -1.884 174.043 176.094 -0.278 0.000 1.045 235 V CA -1.493 60.669 62.300 -0.230 0.000 0.899 235 V CB 0.667 32.357 31.823 -0.222 0.000 1.006 235 V HN 0.598 nan 8.190 nan 0.000 0.470 236 P HA 0.228 nan 4.420 nan 0.000 0.231 236 P C -0.314 176.814 177.300 -0.286 0.000 1.756 236 P CA 0.326 63.180 63.100 -0.409 0.000 0.990 236 P CB -0.179 31.078 31.700 -0.738 0.000 1.973 237 I N 1.249 121.704 120.570 -0.192 0.000 2.330 237 I HA 0.541 4.712 4.170 0.000 0.000 0.286 237 I C 0.805 176.887 176.117 -0.058 0.000 1.025 237 I CA 0.130 61.352 61.300 -0.130 0.000 1.197 237 I CB 0.993 38.917 38.000 -0.126 0.000 1.358 237 I HN 0.312 nan 8.210 nan 0.000 0.467 238 G N 3.589 112.359 108.800 -0.050 0.000 2.619 238 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 238 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 238 G C 0.182 175.104 174.900 0.037 0.000 1.256 238 G CA -0.572 44.526 45.100 -0.003 0.000 0.826 238 G HN 0.317 nan 8.290 nan 0.000 0.619 239 V N 1.534 121.502 119.914 0.090 0.000 2.223 239 V HA 0.034 4.154 4.120 0.000 0.000 0.244 239 V C 3.349 179.524 176.094 0.135 0.000 1.045 239 V CA 3.221 65.621 62.300 0.168 0.000 1.000 239 V CB -1.490 30.426 31.823 0.154 0.000 0.635 239 V HN 1.826 nan 8.190 nan 0.000 0.445 240 G N -0.057 108.802 108.800 0.100 0.000 2.529 240 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 240 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 240 G C 1.768 176.714 174.900 0.076 0.000 1.177 240 G CA 1.753 46.903 45.100 0.084 0.000 0.773 240 G HN 0.682 nan 8.290 nan 0.000 0.573 241 A N -0.028 122.828 122.820 0.060 0.000 1.865 241 A HA -0.069 4.251 4.320 0.000 0.000 0.217 241 A C 2.544 180.167 177.584 0.066 0.000 1.191 241 A CA 2.696 54.760 52.037 0.046 0.000 0.623 241 A CB -1.201 17.800 19.000 0.002 0.000 0.826 241 A HN 0.326 nan 8.150 nan 0.000 0.444 242 T N -0.263 114.307 114.554 0.027 0.000 2.699 242 T HA -0.180 4.170 4.350 0.000 0.000 0.268 242 T C 2.045 176.815 174.700 0.117 0.000 1.036 242 T CA 1.650 63.761 62.100 0.019 0.000 1.147 242 T CB -0.285 68.473 68.868 -0.184 0.000 0.862 242 T HN 0.486 nan 8.240 nan 0.000 0.446 243 R N 0.781 121.347 120.500 0.110 0.000 2.081 243 R HA -0.078 4.262 4.340 0.000 0.000 0.235 243 R C 2.147 178.490 176.300 0.070 0.000 1.131 243 R CA 1.466 57.631 56.100 0.108 0.000 0.960 243 R CB -0.332 30.039 30.300 0.118 0.000 0.856 243 R HN 0.416 nan 8.270 nan 0.000 0.436 244 D N 0.401 120.849 120.400 0.080 0.000 2.091 244 D HA -0.151 4.489 4.640 0.000 0.000 0.199 244 D C 1.585 177.918 176.300 0.056 0.000 0.980 244 D CA 0.860 54.892 54.000 0.055 0.000 0.831 244 D CB -0.504 40.332 40.800 0.059 0.000 0.987 244 D HN 0.049 nan 8.370 nan 0.000 0.460 245 F N 1.847 121.775 119.950 -0.037 0.000 2.063 245 F HA -0.255 4.272 4.527 0.000 0.000 0.298 245 F C 2.100 177.872 175.800 -0.046 0.000 1.105 245 F CA 1.507 59.480 58.000 -0.044 0.000 1.215 245 F CB -0.556 38.410 39.000 -0.058 0.000 0.972 245 F HN -0.092 nan 8.300 nan 0.000 0.483 246 L N -0.051 121.021 121.223 -0.252 0.000 2.042 246 L HA -0.234 4.106 4.340 0.000 0.000 0.210 246 L C 2.783 179.484 176.870 -0.282 0.000 1.076 246 L CA 1.322 55.954 54.840 -0.346 0.000 0.749 246 L CB -1.190 40.814 42.059 -0.093 0.000 0.893 246 L HN 0.363 nan 8.230 nan 0.000 0.432 247 A N -0.392 122.328 122.820 -0.166 0.000 2.014 247 A HA -0.214 4.106 4.320 0.000 0.000 0.218 247 A C 2.217 179.696 177.584 -0.175 0.000 1.163 247 A CA 1.445 53.400 52.037 -0.136 0.000 0.652 247 A CB -0.360 18.597 19.000 -0.071 0.000 0.808 247 A HN 0.506 nan 8.150 nan 0.000 0.449 248 E N 0.018 120.097 120.200 -0.201 0.000 2.051 248 E HA -0.145 4.205 4.350 0.000 0.000 0.192 248 E C 1.758 178.169 176.600 -0.315 0.000 0.991 248 E CA 1.646 57.921 56.400 -0.208 0.000 0.799 248 E CB -0.215 29.397 29.700 -0.147 0.000 0.748 248 E HN 0.246 nan 8.360 nan 0.000 0.449 249 V N 0.758 120.393 119.914 -0.464 0.000 2.287 249 V HA -0.273 3.847 4.120 0.000 0.000 0.248 249 V C 2.548 178.361 176.094 -0.468 0.000 1.053 249 V CA 1.893 63.846 62.300 -0.578 0.000 1.027 249 V CB -0.731 30.715 31.823 -0.627 0.000 0.646 249 V HN 0.378 nan 8.190 nan 0.000 0.447 250 S N -0.762 114.742 115.700 -0.327 0.000 2.365 250 S HA -0.305 4.165 4.470 0.000 0.000 0.225 250 S C 2.194 176.664 174.600 -0.216 0.000 1.039 250 S CA 2.160 60.221 58.200 -0.232 0.000 1.033 250 S CB -0.311 62.791 63.200 -0.163 0.000 0.887 250 S HN 0.554 nan 8.310 nan 0.000 0.447 251 K N 0.380 120.657 120.400 -0.206 0.000 2.057 251 K HA 0.009 4.329 4.320 0.000 0.000 0.207 251 K C 2.007 178.494 176.600 -0.189 0.000 1.049 251 K CA 1.463 57.650 56.287 -0.166 0.000 0.931 251 K CB -0.364 32.053 32.500 -0.140 0.000 0.714 251 K HN 0.480 nan 8.250 nan 0.000 0.440 252 I N 0.939 121.348 120.570 -0.268 0.000 2.850 252 I HA -0.223 3.947 4.170 0.000 0.000 0.266 252 I C 1.698 177.645 176.117 -0.285 0.000 1.257 252 I CA 1.576 62.696 61.300 -0.300 0.000 1.465 252 I CB -0.095 37.623 38.000 -0.471 0.000 1.091 252 I HN 0.388 nan 8.210 nan 0.000 0.467 253 T N -5.457 108.932 114.554 -0.276 0.000 3.051 253 T HA 0.329 4.679 4.350 0.000 0.000 0.254 253 T C 1.449 176.065 174.700 -0.140 0.000 0.916 253 T CA 0.482 62.450 62.100 -0.220 0.000 0.894 253 T CB 0.972 69.656 68.868 -0.308 0.000 1.251 253 T HN 0.292 nan 8.240 nan 0.000 0.517 254 G N 1.918 110.636 108.800 -0.136 0.000 2.217 254 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 254 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 254 G C -0.039 174.809 174.900 -0.087 0.000 0.990 254 G CA 0.137 45.180 45.100 -0.095 0.000 0.627 254 G HN 0.696 nan 8.290 nan 0.000 0.522 255 L N 2.602 123.764 121.223 -0.102 0.000 2.417 255 L HA 0.426 4.766 4.340 0.000 0.000 0.268 255 L C -1.361 175.463 176.870 -0.077 0.000 1.158 255 L CA -1.946 52.845 54.840 -0.081 0.000 0.819 255 L CB 0.392 42.402 42.059 -0.082 0.000 1.112 255 L HN 0.001 nan 8.230 nan 0.000 0.458 256 P HA 0.005 nan 4.420 nan 0.000 0.275 256 P C -0.418 176.855 177.300 -0.045 0.000 1.227 256 P CA -0.246 62.826 63.100 -0.047 0.000 0.781 256 P CB 1.385 33.065 31.700 -0.032 0.000 0.906 257 V N 4.585 124.472 119.914 -0.044 0.000 2.450 257 V HA 0.044 4.164 4.120 0.000 0.000 0.281 257 V C -0.394 175.699 176.094 -0.001 0.000 1.019 257 V CA 0.326 62.607 62.300 -0.031 0.000 1.062 257 V CB -0.146 31.659 31.823 -0.030 0.000 0.979 257 V HN 0.214 nan 8.190 nan 0.000 0.477 258 V N 6.842 126.763 119.914 0.011 0.000 2.376 258 V HA 0.449 4.569 4.120 0.000 0.000 0.287 258 V C 0.210 176.344 176.094 0.067 0.000 1.015 258 V CA -0.162 62.155 62.300 0.030 0.000 0.834 258 V CB 1.826 33.660 31.823 0.018 0.000 1.001 258 V HN 1.016 nan 8.190 nan 0.000 0.428 259 T N -0.006 114.606 114.554 0.096 0.000 2.824 259 T HA 0.532 4.882 4.350 0.000 0.000 0.280 259 T C -0.669 174.113 174.700 0.138 0.000 0.995 259 T CA -0.685 61.525 62.100 0.184 0.000 1.009 259 T CB 1.957 70.984 68.868 0.264 0.000 0.955 259 T HN 0.468 nan 8.240 nan 0.000 0.452 260 D N 1.697 122.207 120.400 0.183 0.000 2.428 260 D HA 0.193 4.833 4.640 0.000 0.000 0.221 260 D C 0.611 176.936 176.300 0.042 0.000 1.123 260 D CA -0.565 53.494 54.000 0.099 0.000 0.869 260 D CB 0.799 41.652 40.800 0.089 0.000 1.032 260 D HN 0.625 nan 8.370 nan 0.000 0.506 261 E N 1.525 121.666 120.200 -0.100 0.000 2.465 261 E HA -0.000 4.350 4.350 0.000 0.000 0.195 261 E C 1.302 177.781 176.600 -0.202 0.000 1.028 261 E CA 0.043 56.257 56.400 -0.309 0.000 0.899 261 E CB 0.347 29.863 29.700 -0.306 0.000 1.032 261 E HN 0.439 nan 8.360 nan 0.000 0.468 262 S N 0.632 116.271 115.700 -0.101 0.000 2.423 262 S HA -0.111 4.359 4.470 0.000 0.000 0.231 262 S C 2.006 176.566 174.600 -0.065 0.000 1.014 262 S CA 1.371 59.529 58.200 -0.069 0.000 0.965 262 S CB -0.422 62.756 63.200 -0.037 0.000 0.785 262 S HN 0.253 nan 8.310 nan 0.000 0.495 263 T N -0.637 113.877 114.554 -0.067 0.000 3.044 263 T HA 0.368 4.718 4.350 0.000 0.000 0.260 263 T C 0.487 175.125 174.700 -0.104 0.000 1.019 263 T CA -0.549 61.514 62.100 -0.062 0.000 0.921 263 T CB -0.158 68.694 68.868 -0.027 0.000 1.053 263 T HN 0.299 nan 8.240 nan 0.000 0.533 264 L N 2.767 123.887 121.223 -0.171 0.000 2.597 264 L HA 0.312 4.652 4.340 0.000 0.000 0.271 264 L C 0.641 177.416 176.870 -0.159 0.000 1.157 264 L CA 0.547 55.248 54.840 -0.233 0.000 0.928 264 L CB 0.186 41.922 42.059 -0.539 0.000 1.216 264 L HN 0.268 nan 8.230 nan 0.000 0.481 265 R N 2.043 122.432 120.500 -0.184 0.000 2.369 265 R HA 0.006 4.346 4.340 0.000 0.000 0.210 265 R C 1.674 177.889 176.300 -0.142 0.000 0.881 265 R CA -0.084 55.908 56.100 -0.181 0.000 1.031 265 R CB 0.233 30.161 30.300 -0.620 0.000 1.184 265 R HN 0.713 nan 8.270 nan 0.000 0.581 266 Q N 1.956 121.603 119.800 -0.255 0.000 2.061 266 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 266 Q C -1.088 174.798 176.000 -0.190 0.000 0.984 266 Q CA 1.769 57.373 55.803 -0.330 0.000 0.846 266 Q CB -0.805 27.811 28.738 -0.204 0.000 0.902 266 Q HN 0.120 nan 8.270 nan 0.000 0.421 267 P HA -0.207 nan 4.420 nan 0.000 0.216 267 P C 1.144 178.507 177.300 0.105 0.000 1.153 267 P CA 1.564 64.683 63.100 0.032 0.000 0.858 267 P CB -0.779 30.952 31.700 0.052 0.000 0.789 268 W N -1.203 120.105 121.300 0.013 0.000 2.443 268 W HA -0.099 4.561 4.660 0.000 0.000 0.296 268 W C 1.874 178.415 176.519 0.036 0.000 1.202 268 W CA 0.555 57.928 57.345 0.046 0.000 1.312 268 W CB -0.912 28.603 29.460 0.092 0.000 1.120 268 W HN -0.009 nan 8.180 nan 0.000 0.536 269 W N 0.686 121.705 121.300 -0.468 0.000 2.318 269 W HA -0.279 4.381 4.660 0.000 0.000 0.313 269 W C 2.815 178.968 176.519 -0.610 0.000 1.221 269 W CA 1.806 58.750 57.345 -0.669 0.000 1.266 269 W CB -1.092 27.812 29.460 -0.926 0.000 1.150 269 W HN -0.086 nan 8.180 nan 0.000 0.496 270 S N -0.155 115.337 115.700 -0.347 0.000 2.402 270 S HA -0.068 4.402 4.470 0.000 0.000 0.229 270 S C 1.866 176.405 174.600 -0.102 0.000 1.021 270 S CA 1.342 59.507 58.200 -0.059 0.000 0.974 270 S CB -0.290 62.925 63.200 0.026 0.000 0.800 270 S HN 0.167 nan 8.310 nan 0.000 0.484 271 A N 1.388 124.088 122.820 -0.199 0.000 1.897 271 A HA 0.124 4.444 4.320 0.000 0.000 0.215 271 A C 1.452 178.809 177.584 -0.378 0.000 1.181 271 A CA 1.049 52.967 52.037 -0.199 0.000 0.620 271 A CB -1.208 17.766 19.000 -0.043 0.000 0.821 271 A HN 0.753 nan 8.150 nan 0.000 0.443 272 S N -0.079 115.154 115.700 -0.777 0.000 2.549 272 S HA 0.129 4.599 4.470 0.000 0.000 0.278 272 S C 1.185 175.592 174.600 -0.322 0.000 1.344 272 S CA 0.040 57.779 58.200 -0.770 0.000 1.025 272 S CB 0.564 63.179 63.200 -0.977 0.000 0.851 272 S HN 1.282 nan 8.310 nan 0.000 0.530 273 V N -1.389 118.395 119.914 -0.217 0.000 2.867 273 V HA -0.098 4.022 4.120 0.000 0.000 0.260 273 V C 1.374 177.450 176.094 -0.030 0.000 1.099 273 V CA 1.751 64.001 62.300 -0.083 0.000 1.122 273 V CB -1.407 30.387 31.823 -0.048 0.000 0.708 273 V HN 0.797 nan 8.190 nan 0.000 0.490 274 D N 1.205 121.567 120.400 -0.064 0.000 2.178 274 D HA -0.091 4.549 4.640 0.000 0.000 0.202 274 D C 2.202 178.627 176.300 0.207 0.000 0.974 274 D CA 1.631 55.643 54.000 0.021 0.000 0.841 274 D CB -0.283 40.502 40.800 -0.026 0.000 0.953 274 D HN 0.529 nan 8.370 nan 0.000 0.478 275 S N -0.470 115.318 115.700 0.146 0.000 2.528 275 S HA -0.069 4.401 4.470 0.000 0.000 0.219 275 S C 2.068 176.753 174.600 0.141 0.000 0.985 275 S CA 0.887 59.205 58.200 0.197 0.000 0.914 275 S CB -0.287 62.994 63.200 0.134 0.000 0.776 275 S HN 0.520 nan 8.310 nan 0.000 0.526 276 T N 1.035 115.679 114.554 0.151 0.000 2.699 276 T HA -0.278 4.072 4.350 0.000 0.000 0.268 276 T C 1.790 176.575 174.700 0.141 0.000 1.036 276 T CA 1.582 63.747 62.100 0.109 0.000 1.147 276 T CB -1.124 67.801 68.868 0.094 0.000 0.862 276 T HN 0.692 nan 8.240 nan 0.000 0.446 277 Y N 1.817 122.145 120.300 0.046 0.000 2.556 277 Y HA 0.180 4.730 4.550 0.000 0.000 0.290 277 Y C 1.822 177.785 175.900 0.104 0.000 1.149 277 Y CA 0.195 58.334 58.100 0.064 0.000 1.329 277 Y CB -0.883 37.612 38.460 0.058 0.000 0.975 277 Y HN 0.183 nan 8.280 nan 0.000 0.561 278 L N 0.604 121.525 121.223 -0.503 0.000 2.376 278 L HA -0.021 4.319 4.340 0.000 0.000 0.219 278 L C 0.763 177.629 176.870 -0.008 0.000 1.133 278 L CA 0.376 55.023 54.840 -0.321 0.000 0.816 278 L CB -0.859 41.004 42.059 -0.326 0.000 0.933 278 L HN 0.160 nan 8.230 nan 0.000 0.449 279 T N 0.535 115.084 114.554 -0.008 0.000 2.867 279 T HA 0.296 4.646 4.350 0.000 0.000 0.297 279 T C 1.286 176.038 174.700 0.086 0.000 0.989 279 T CA 0.530 62.658 62.100 0.046 0.000 1.159 279 T CB 1.025 69.916 68.868 0.038 0.000 0.928 279 T HN 0.522 nan 8.240 nan 0.000 0.538 280 G N 2.603 111.474 108.800 0.118 0.000 2.205 280 G HA2 -0.268 3.692 3.960 0.000 0.000 0.261 280 G HA3 -0.268 3.692 3.960 0.000 0.000 0.261 280 G C 0.219 175.180 174.900 0.101 0.000 0.980 280 G CA -0.156 45.005 45.100 0.103 0.000 0.632 280 G HN 0.697 nan 8.290 nan 0.000 0.533 281 K N 1.080 121.569 120.400 0.148 0.000 2.472 281 K HA 0.139 4.459 4.320 0.000 0.000 0.280 281 K C 0.683 177.240 176.600 -0.072 0.000 1.028 281 K CA 0.142 56.440 56.287 0.019 0.000 1.045 281 K CB 0.361 32.831 32.500 -0.050 0.000 0.902 281 K HN 0.373 nan 8.250 nan 0.000 0.478 282 R N 1.878 122.319 120.500 -0.099 0.000 2.242 282 R HA 0.151 4.491 4.340 0.000 0.000 0.334 282 R C -0.181 176.018 176.300 -0.168 0.000 1.071 282 R CA -0.311 55.737 56.100 -0.087 0.000 0.922 282 R CB 0.799 31.073 30.300 -0.045 0.000 1.023 282 R HN 0.241 nan 8.270 nan 0.000 0.458 283 V N 5.197 125.005 119.914 -0.175 0.000 2.628 283 V HA 0.438 4.558 4.120 0.000 0.000 0.306 283 V C -1.245 174.801 176.094 -0.079 0.000 1.045 283 V CA -0.865 61.300 62.300 -0.224 0.000 0.905 283 V CB 1.568 33.138 31.823 -0.422 0.000 0.997 283 V HN 0.617 nan 8.190 nan 0.000 0.436 284 F N 7.067 126.903 119.950 -0.189 0.000 2.411 284 F HA 0.678 5.205 4.527 0.000 0.000 0.352 284 F C -0.230 175.502 175.800 -0.113 0.000 1.123 284 F CA -0.612 57.312 58.000 -0.126 0.000 1.044 284 F CB 1.049 39.987 39.000 -0.103 0.000 1.135 284 F HN 0.346 nan 8.300 nan 0.000 0.461 285 I N 7.266 127.522 120.570 -0.523 0.000 2.406 285 I HA 0.428 4.598 4.170 0.000 0.000 0.290 285 I C -1.231 174.755 176.117 -0.219 0.000 0.999 285 I CA -0.766 60.358 61.300 -0.295 0.000 1.124 285 I CB 1.734 39.565 38.000 -0.282 0.000 1.289 285 I HN 0.539 nan 8.210 nan 0.000 0.441 286 F N 3.969 123.822 119.950 -0.163 0.000 2.654 286 F HA 0.815 5.342 4.527 0.000 0.000 0.308 286 F C 0.074 175.887 175.800 0.021 0.000 1.108 286 F CA 0.152 58.114 58.000 -0.063 0.000 0.957 286 F CB 2.249 41.311 39.000 0.104 0.000 1.309 286 F HN 0.637 nan 8.300 nan 0.000 0.446 287 G N 3.008 111.455 108.800 -0.589 0.000 2.373 287 G HA2 0.227 4.187 3.960 0.000 0.000 0.250 287 G HA3 0.227 4.187 3.960 0.000 0.000 0.250 287 G C -1.999 172.570 174.900 -0.551 0.000 1.304 287 G CA -0.338 44.650 45.100 -0.187 0.000 0.948 287 G HN 0.917 nan 8.290 nan 0.000 0.474 288 D N 0.036 120.186 120.400 -0.417 0.000 2.264 288 D HA 0.491 5.131 4.640 0.000 0.000 0.249 288 D C 1.652 177.780 176.300 -0.288 0.000 1.070 288 D CA 0.808 54.433 54.000 -0.625 0.000 0.912 288 D CB 1.155 41.714 40.800 -0.402 0.000 1.193 288 D HN 1.011 nan 8.370 nan 0.000 0.427 289 G N 1.525 110.147 108.800 -0.297 0.000 2.843 289 G HA2 -0.454 3.506 3.960 0.000 0.000 0.232 289 G HA3 -0.454 3.506 3.960 0.000 0.000 0.232 289 G C 1.438 176.313 174.900 -0.041 0.000 1.186 289 G CA 1.820 46.830 45.100 -0.150 0.000 0.766 289 G HN 0.610 nan 8.290 nan 0.000 0.647 290 T N 0.191 114.769 114.554 0.040 0.000 2.665 290 T HA -0.142 4.208 4.350 0.000 0.000 0.268 290 T C 2.140 176.836 174.700 -0.006 0.000 1.035 290 T CA 2.039 64.161 62.100 0.036 0.000 1.151 290 T CB -0.331 68.579 68.868 0.070 0.000 0.862 290 T HN 0.565 nan 8.240 nan 0.000 0.438 291 H N -0.170 118.922 119.070 0.037 0.000 2.436 291 H HA 0.132 4.688 4.556 0.000 0.000 0.294 291 H C 2.243 177.593 175.328 0.036 0.000 1.048 291 H CA 0.745 56.840 56.048 0.077 0.000 1.353 291 H CB -0.461 29.370 29.762 0.115 0.000 1.414 291 H HN 0.155 nan 8.280 nan 0.000 0.536 292 V N 0.818 120.772 119.914 0.067 0.000 2.261 292 V HA -0.235 3.885 4.120 0.000 0.000 0.246 292 V C 2.344 178.421 176.094 -0.028 0.000 1.047 292 V CA 1.824 64.101 62.300 -0.037 0.000 1.015 292 V CB -0.586 31.142 31.823 -0.158 0.000 0.642 292 V HN 0.365 nan 8.190 nan 0.000 0.446 293 I N 0.694 121.254 120.570 -0.018 0.000 2.151 293 I HA -0.306 3.864 4.170 0.000 0.000 0.243 293 I C 2.724 178.874 176.117 0.054 0.000 1.080 293 I CA 1.791 63.101 61.300 0.016 0.000 1.339 293 I CB -0.688 37.325 38.000 0.022 0.000 1.039 293 I HN 0.325 nan 8.210 nan 0.000 0.409 294 A N 0.749 123.598 122.820 0.047 0.000 1.877 294 A HA -0.144 4.176 4.320 0.000 0.000 0.216 294 A C 2.576 180.251 177.584 0.152 0.000 1.186 294 A CA 1.874 53.951 52.037 0.067 0.000 0.620 294 A CB -0.919 18.082 19.000 0.002 0.000 0.822 294 A HN 0.438 nan 8.150 nan 0.000 0.443 295 A N -0.100 122.840 122.820 0.201 0.000 1.908 295 A HA 0.106 4.426 4.320 0.000 0.000 0.218 295 A C 2.473 180.217 177.584 0.266 0.000 1.181 295 A CA 2.233 54.487 52.037 0.362 0.000 0.627 295 A CB -1.028 18.132 19.000 0.266 0.000 0.818 295 A HN 1.148 nan 8.150 nan 0.000 0.445 296 A N -0.744 122.120 122.820 0.073 0.000 2.070 296 A HA -0.119 4.201 4.320 0.000 0.000 0.220 296 A C 2.206 179.879 177.584 0.149 0.000 1.159 296 A CA 1.594 53.596 52.037 -0.059 0.000 0.656 296 A CB -0.433 18.322 19.000 -0.409 0.000 0.800 296 A HN 0.582 nan 8.150 nan 0.000 0.453 297 R N -0.200 120.444 120.500 0.241 0.000 2.075 297 R HA 0.025 4.365 4.340 0.000 0.000 0.226 297 R C 1.852 178.292 176.300 0.233 0.000 1.114 297 R CA 1.294 57.559 56.100 0.274 0.000 0.972 297 R CB -0.329 30.092 30.300 0.202 0.000 0.869 297 R HN 0.525 nan 8.270 nan 0.000 0.437 298 I N 1.081 121.798 120.570 0.246 0.000 2.163 298 I HA -0.261 3.909 4.170 0.000 0.000 0.243 298 I C 2.643 178.952 176.117 0.320 0.000 1.085 298 I CA 1.418 62.868 61.300 0.250 0.000 1.347 298 I CB -0.538 37.599 38.000 0.228 0.000 1.044 298 I HN 0.264 nan 8.210 nan 0.000 0.408 299 A N 0.834 123.917 122.820 0.438 0.000 1.865 299 A HA -0.191 4.129 4.320 0.000 0.000 0.217 299 A C 2.516 180.257 177.584 0.263 0.000 1.191 299 A CA 2.313 54.600 52.037 0.416 0.000 0.623 299 A CB -0.916 18.279 19.000 0.325 0.000 0.826 299 A HN 0.460 nan 8.150 nan 0.000 0.444 300 A N -0.773 122.198 122.820 0.252 0.000 1.843 300 A HA -0.006 4.314 4.320 0.000 0.000 0.213 300 A C 2.079 179.761 177.584 0.164 0.000 1.202 300 A CA 1.477 53.658 52.037 0.240 0.000 0.607 300 A CB -0.249 18.978 19.000 0.379 0.000 0.847 300 A HN 0.444 nan 8.150 nan 0.000 0.445 301 K N -0.783 119.712 120.400 0.159 0.000 2.356 301 K HA 0.110 4.430 4.320 0.000 0.000 0.195 301 K C 1.227 177.877 176.600 0.083 0.000 1.037 301 K CA 0.761 57.111 56.287 0.106 0.000 1.014 301 K CB 0.383 32.941 32.500 0.096 0.000 0.815 301 K HN 0.559 nan 8.250 nan 0.000 0.507 302 E N -0.023 120.232 120.200 0.091 0.000 2.332 302 E HA 0.008 4.358 4.350 0.000 0.000 0.202 302 E C 1.580 178.209 176.600 0.047 0.000 0.877 302 E CA 0.175 56.619 56.400 0.073 0.000 0.979 302 E CB 0.773 30.525 29.700 0.085 0.000 0.969 302 E HN -0.081 nan 8.360 nan 0.000 0.495 303 V N -0.607 119.304 119.914 -0.004 0.000 2.949 303 V HA 0.208 4.328 4.120 0.000 0.000 0.245 303 V C 1.429 177.360 176.094 -0.271 0.000 1.086 303 V CA 0.944 63.138 62.300 -0.177 0.000 1.097 303 V CB 0.542 32.100 31.823 -0.442 0.000 0.762 303 V HN 0.461 nan 8.190 nan 0.000 0.470 304 G N 0.069 108.785 108.800 -0.139 0.000 2.141 304 G HA2 -0.228 3.732 3.960 0.000 0.000 0.231 304 G HA3 -0.228 3.732 3.960 0.000 0.000 0.231 304 G C -0.069 174.855 174.900 0.040 0.000 0.984 304 G CA -0.195 44.880 45.100 -0.041 0.000 0.660 304 G HN 0.243 nan 8.290 nan 0.000 0.525 305 F N 0.778 120.762 119.950 0.057 0.000 2.480 305 F HA 0.525 5.052 4.527 0.000 0.000 0.319 305 F C 1.089 176.911 175.800 0.037 0.000 1.230 305 F CA -0.735 57.280 58.000 0.025 0.000 1.285 305 F CB 0.544 39.550 39.000 0.011 0.000 1.208 305 F HN 0.133 nan 8.300 nan 0.000 0.579 306 E N 0.780 121.125 120.200 0.241 0.000 2.182 306 E HA 0.384 4.734 4.350 0.000 0.000 0.258 306 E C -1.613 175.030 176.600 0.073 0.000 0.879 306 E CA -0.505 55.978 56.400 0.139 0.000 0.754 306 E CB 1.436 31.195 29.700 0.099 0.000 1.162 306 E HN 0.325 nan 8.360 nan 0.000 0.419 307 V N 5.150 125.099 119.914 0.057 0.000 2.479 307 V HA 0.005 4.125 4.120 0.000 0.000 0.281 307 V C 0.837 176.909 176.094 -0.036 0.000 1.031 307 V CA 0.135 62.399 62.300 -0.059 0.000 1.038 307 V CB 1.141 32.826 31.823 -0.231 0.000 0.981 307 V HN 0.648 nan 8.190 nan 0.000 0.478 308 V N 4.005 123.893 119.914 -0.043 0.000 3.556 308 V HA 0.609 4.729 4.120 0.000 0.000 0.287 308 V C 0.714 176.826 176.094 0.031 0.000 1.422 308 V CA 0.962 63.272 62.300 0.016 0.000 1.038 308 V CB 0.499 32.347 31.823 0.041 0.000 0.850 308 V HN 0.958 nan 8.190 nan 0.000 0.437 309 G N 0.559 109.291 108.800 -0.114 0.000 2.752 309 G HA2 0.579 4.539 3.960 0.000 0.000 0.298 309 G HA3 0.579 4.539 3.960 0.000 0.000 0.298 309 G C -1.476 173.050 174.900 -0.623 0.000 1.434 309 G CA -0.519 44.395 45.100 -0.309 0.000 1.004 309 G HN 0.043 nan 8.290 nan 0.000 0.560 310 M N 1.005 120.343 119.600 -0.436 0.000 2.393 310 M HA 0.734 5.214 4.480 0.000 0.000 0.299 310 M C 0.097 176.272 176.300 -0.209 0.000 1.103 310 M CA -0.345 54.737 55.300 -0.363 0.000 0.910 310 M CB 2.794 35.235 32.600 -0.265 0.000 1.659 310 M HN 0.981 nan 8.290 nan 0.000 0.445 311 G N 1.087 109.793 108.800 -0.155 0.000 2.559 311 G HA2 0.726 4.686 3.960 0.000 0.000 0.291 311 G HA3 0.726 4.686 3.960 0.000 0.000 0.291 311 G C -1.891 172.736 174.900 -0.456 0.000 1.424 311 G CA -0.648 44.418 45.100 -0.056 0.000 0.786 311 G HN 1.102 nan 8.290 nan 0.000 0.485 312 C N -1.844 117.144 119.300 -0.520 0.000 3.318 312 C HA 0.772 5.232 4.460 0.000 0.000 0.322 312 C C 0.427 175.078 174.990 -0.565 0.000 1.398 312 C CA -0.779 57.718 59.018 -0.868 0.000 1.339 312 C CB 0.471 27.861 27.740 -0.583 0.000 1.668 312 C HN 1.315 nan 8.230 nan 0.000 0.462 313 Y N 0.394 120.417 120.300 -0.462 0.000 2.458 313 Y HA 0.394 4.944 4.550 0.000 0.000 0.256 313 Y C 0.484 176.332 175.900 -0.087 0.000 1.159 313 Y CA -0.254 57.714 58.100 -0.221 0.000 1.261 313 Y CB -0.377 37.868 38.460 -0.359 0.000 1.119 313 Y HN 0.683 nan 8.280 nan 0.000 0.524 314 N N 1.950 120.494 118.700 -0.260 0.000 2.626 314 N HA 0.176 4.916 4.740 0.000 0.000 0.242 314 N C 0.245 175.716 175.510 -0.064 0.000 1.005 314 N CA -0.684 52.302 53.050 -0.106 0.000 0.905 314 N CB 0.800 39.188 38.487 -0.167 0.000 1.128 314 N HN 0.334 nan 8.380 nan 0.000 0.512 315 R N 1.466 121.965 120.500 -0.001 0.000 2.198 315 R HA -0.240 4.100 4.340 0.000 0.000 0.258 315 R C 0.894 177.202 176.300 0.012 0.000 1.173 315 R CA 1.789 57.895 56.100 0.011 0.000 0.991 315 R CB -0.479 29.839 30.300 0.029 0.000 0.879 315 R HN 0.662 nan 8.270 nan 0.000 0.460 316 E N 0.532 120.746 120.200 0.024 0.000 2.463 316 E HA -0.129 4.221 4.350 0.000 0.000 0.201 316 E C 1.210 177.824 176.600 0.023 0.000 1.045 316 E CA 0.792 57.217 56.400 0.042 0.000 0.872 316 E CB 0.002 29.749 29.700 0.079 0.000 0.797 316 E HN 0.355 nan 8.360 nan 0.000 0.538 317 M N -0.085 119.507 119.600 -0.012 0.000 2.496 317 M HA 0.311 4.791 4.480 0.000 0.000 0.330 317 M C 1.492 177.777 176.300 -0.025 0.000 1.133 317 M CA -0.090 55.198 55.300 -0.021 0.000 0.964 317 M CB 0.687 33.254 32.600 -0.055 0.000 1.401 317 M HN 0.130 nan 8.290 nan 0.000 0.520 318 A N 0.741 123.553 122.820 -0.015 0.000 1.933 318 A HA -0.130 4.190 4.320 0.000 0.000 0.218 318 A C 2.323 179.909 177.584 0.003 0.000 1.175 318 A CA 1.458 53.489 52.037 -0.010 0.000 0.628 318 A CB -0.423 18.578 19.000 0.002 0.000 0.814 318 A HN 0.463 nan 8.150 nan 0.000 0.444 319 R N -0.312 120.197 120.500 0.014 0.000 2.066 319 R HA -0.081 4.259 4.340 0.000 0.000 0.232 319 R C -0.793 175.521 176.300 0.023 0.000 1.131 319 R CA 1.640 57.753 56.100 0.022 0.000 0.955 319 R CB -1.058 29.259 30.300 0.029 0.000 0.851 319 R HN 0.367 nan 8.270 nan 0.000 0.432 320 P HA -0.148 nan 4.420 nan 0.000 0.215 320 P C 1.248 178.559 177.300 0.020 0.000 1.157 320 P CA 0.833 63.949 63.100 0.026 0.000 0.863 320 P CB -0.053 31.663 31.700 0.027 0.000 0.787 321 L N -0.252 120.971 121.223 0.000 0.000 2.012 321 L HA -0.166 4.174 4.340 0.000 0.000 0.210 321 L C 2.448 179.325 176.870 0.013 0.000 1.073 321 L CA 1.923 56.757 54.840 -0.010 0.000 0.748 321 L CB -0.835 41.194 42.059 -0.051 0.000 0.891 321 L HN -0.189 nan 8.230 nan 0.000 0.431 322 R N -1.426 119.083 120.500 0.015 0.000 2.091 322 R HA -0.157 4.183 4.340 0.000 0.000 0.238 322 R C 2.047 178.371 176.300 0.040 0.000 1.136 322 R CA 1.892 58.008 56.100 0.026 0.000 0.959 322 R CB -0.801 29.512 30.300 0.023 0.000 0.856 322 R HN 0.450 nan 8.270 nan 0.000 0.437 323 T N 0.904 115.481 114.554 0.037 0.000 2.665 323 T HA -0.224 4.126 4.350 0.000 0.000 0.268 323 T C 1.908 176.643 174.700 0.058 0.000 1.035 323 T CA 1.716 63.839 62.100 0.039 0.000 1.151 323 T CB -0.280 68.608 68.868 0.034 0.000 0.862 323 T HN 0.415 nan 8.240 nan 0.000 0.438 324 A N 1.494 124.365 122.820 0.086 0.000 1.840 324 A HA 0.277 4.597 4.320 0.000 0.000 0.214 324 A C 2.733 180.479 177.584 0.271 0.000 1.198 324 A CA 1.772 53.909 52.037 0.167 0.000 0.608 324 A CB -1.358 17.754 19.000 0.187 0.000 0.839 324 A HN 0.499 nan 8.150 nan 0.000 0.443 325 A N 0.081 123.014 122.820 0.188 0.000 1.940 325 A HA -0.047 4.273 4.320 0.000 0.000 0.221 325 A C 2.486 180.203 177.584 0.221 0.000 1.190 325 A CA 2.731 54.882 52.037 0.189 0.000 0.647 325 A CB -1.172 17.863 19.000 0.059 0.000 0.821 325 A HN 1.251 nan 8.150 nan 0.000 0.457 326 A N -0.728 122.167 122.820 0.125 0.000 1.972 326 A HA -0.167 4.153 4.320 0.000 0.000 0.219 326 A C 1.834 179.445 177.584 0.045 0.000 1.169 326 A CA 1.668 53.750 52.037 0.076 0.000 0.635 326 A CB -0.512 18.513 19.000 0.043 0.000 0.810 326 A HN 0.668 nan 8.150 nan 0.000 0.446 327 E N -1.740 118.464 120.200 0.007 0.000 2.333 327 E HA -0.159 4.191 4.350 0.000 0.000 0.198 327 E C 0.398 176.801 176.600 -0.328 0.000 1.007 327 E CA 0.961 57.247 56.400 -0.189 0.000 0.845 327 E CB -0.136 29.372 29.700 -0.320 0.000 0.766 327 E HN 0.890 nan 8.360 nan 0.000 0.507 328 Y N -1.346 118.961 120.300 0.011 0.000 2.531 328 Y HA 0.314 4.864 4.550 0.000 0.000 0.249 328 Y C 1.321 177.229 175.900 0.013 0.000 1.168 328 Y CA 0.077 58.185 58.100 0.014 0.000 1.226 328 Y CB 1.052 39.519 38.460 0.011 0.000 1.177 328 Y HN -0.000 nan 8.280 nan 0.000 0.527 329 G N 0.636 109.512 108.800 0.125 0.000 2.147 329 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 329 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 329 G C -0.616 174.333 174.900 0.083 0.000 1.005 329 G CA -0.074 45.075 45.100 0.082 0.000 0.713 329 G HN 0.138 nan 8.290 nan 0.000 0.515 330 L N -0.353 120.930 121.223 0.100 0.000 2.323 330 L HA 0.744 5.084 4.340 0.000 0.000 0.265 330 L C 0.161 177.064 176.870 0.054 0.000 1.012 330 L CA -1.413 53.468 54.840 0.068 0.000 0.820 330 L CB 1.894 43.983 42.059 0.050 0.000 1.334 330 L HN 0.270 nan 8.230 nan 0.000 0.427 331 E N 0.987 121.211 120.200 0.039 0.000 2.133 331 E HA 0.614 4.964 4.350 0.000 0.000 0.274 331 E C -0.719 175.896 176.600 0.026 0.000 0.930 331 E CA -0.850 55.571 56.400 0.035 0.000 0.770 331 E CB 1.413 31.134 29.700 0.035 0.000 1.104 331 E HN 0.735 nan 8.360 nan 0.000 0.403 332 A N 4.987 127.819 122.820 0.020 0.000 2.565 332 A HA -0.005 4.315 4.320 0.000 0.000 0.237 332 A C -0.043 177.560 177.584 0.033 0.000 1.053 332 A CA 0.113 52.155 52.037 0.007 0.000 0.755 332 A CB 0.175 19.175 19.000 0.001 0.000 0.980 332 A HN 0.739 nan 8.150 nan 0.000 0.506 333 L N 5.178 126.434 121.223 0.053 0.000 2.288 333 L HA 0.289 4.629 4.340 0.000 0.000 0.283 333 L C -0.916 176.042 176.870 0.146 0.000 1.072 333 L CA -0.574 54.337 54.840 0.119 0.000 0.862 333 L CB 0.038 42.213 42.059 0.193 0.000 1.245 333 L HN 0.509 nan 8.230 nan 0.000 0.432 334 I N 4.006 124.634 120.570 0.097 0.000 2.304 334 I HA 0.429 4.599 4.170 0.000 0.000 0.291 334 I C 0.288 176.476 176.117 0.119 0.000 1.018 334 I CA -0.015 61.336 61.300 0.085 0.000 1.260 334 I CB 0.917 38.940 38.000 0.038 0.000 1.390 334 I HN 0.471 nan 8.210 nan 0.000 0.475 335 T N 3.914 118.573 114.554 0.175 0.000 2.827 335 T HA 0.244 4.594 4.350 0.000 0.000 0.328 335 T C -0.423 174.414 174.700 0.228 0.000 1.598 335 T CA -0.454 61.750 62.100 0.173 0.000 1.043 335 T CB 1.619 70.574 68.868 0.146 0.000 1.447 335 T HN 0.738 nan 8.240 nan 0.000 0.491 336 D N 0.630 121.157 120.400 0.212 0.000 2.469 336 D HA 0.190 4.830 4.640 0.000 0.000 0.213 336 D C -0.017 176.522 176.300 0.398 0.000 1.135 336 D CA -0.142 54.028 54.000 0.284 0.000 0.834 336 D CB 0.291 41.251 40.800 0.268 0.000 1.009 336 D HN 0.357 nan 8.370 nan 0.000 0.507 337 D N 0.593 121.154 120.400 0.269 0.000 2.339 337 D HA 0.011 4.651 4.640 0.000 0.000 0.241 337 D C 1.244 177.671 176.300 0.212 0.000 1.183 337 D CA -0.681 53.454 54.000 0.224 0.000 0.859 337 D CB 0.293 41.132 40.800 0.064 0.000 1.067 337 D HN 0.222 nan 8.370 nan 0.000 0.484 338 Y N 3.301 123.789 120.300 0.315 0.000 2.256 338 Y HA -0.145 4.405 4.550 0.000 0.000 0.288 338 Y C 1.472 177.370 175.900 -0.003 0.000 1.155 338 Y CA 0.949 59.151 58.100 0.169 0.000 1.203 338 Y CB -0.530 37.922 38.460 -0.013 0.000 0.980 338 Y HN 0.381 nan 8.280 nan 0.000 0.530 339 L N 0.510 121.225 121.223 -0.847 0.000 2.083 339 L HA -0.183 4.157 4.340 0.000 0.000 0.209 339 L C 2.778 179.481 176.870 -0.278 0.000 1.083 339 L CA 1.970 56.442 54.840 -0.612 0.000 0.752 339 L CB -0.499 41.204 42.059 -0.594 0.000 0.899 339 L HN 0.377 nan 8.230 nan 0.000 0.433 340 E N -0.184 119.905 120.200 -0.186 0.000 2.072 340 E HA -0.181 4.169 4.350 0.000 0.000 0.191 340 E C 2.200 178.724 176.600 -0.126 0.000 0.985 340 E CA 1.151 57.485 56.400 -0.109 0.000 0.801 340 E CB 0.167 29.842 29.700 -0.041 0.000 0.750 340 E HN 0.233 nan 8.360 nan 0.000 0.452 341 V N 1.247 121.060 119.914 -0.169 0.000 2.407 341 V HA -0.254 3.866 4.120 0.000 0.000 0.248 341 V C 2.368 178.284 176.094 -0.296 0.000 1.055 341 V CA 2.239 64.367 62.300 -0.287 0.000 1.049 341 V CB -0.548 30.995 31.823 -0.466 0.000 0.662 341 V HN 0.379 nan 8.190 nan 0.000 0.455 342 E N 0.106 120.168 120.200 -0.230 0.000 2.106 342 E HA -0.226 4.124 4.350 0.000 0.000 0.192 342 E C 2.260 178.726 176.600 -0.223 0.000 0.984 342 E CA 1.136 57.401 56.400 -0.225 0.000 0.806 342 E CB -0.008 29.599 29.700 -0.156 0.000 0.750 342 E HN 0.567 nan 8.360 nan 0.000 0.458 343 K N 0.090 120.381 120.400 -0.181 0.000 2.057 343 K HA -0.100 4.220 4.320 0.000 0.000 0.206 343 K C 2.168 178.674 176.600 -0.156 0.000 1.050 343 K CA 0.994 57.194 56.287 -0.145 0.000 0.935 343 K CB -0.128 32.309 32.500 -0.105 0.000 0.715 343 K HN 0.124 nan 8.250 nan 0.000 0.439 344 A N 1.565 124.287 122.820 -0.165 0.000 1.883 344 A HA -0.186 4.134 4.320 0.000 0.000 0.217 344 A C 2.112 179.502 177.584 -0.324 0.000 1.186 344 A CA 1.428 53.387 52.037 -0.130 0.000 0.624 344 A CB -0.640 18.380 19.000 0.032 0.000 0.822 344 A HN 0.179 nan 8.150 nan 0.000 0.444 345 I N -0.778 119.402 120.570 -0.650 0.000 2.113 345 I HA -0.276 3.894 4.170 0.000 0.000 0.238 345 I C 2.553 178.452 176.117 -0.362 0.000 1.070 345 I CA 1.794 62.638 61.300 -0.761 0.000 1.332 345 I CB -0.628 36.895 38.000 -0.795 0.000 1.044 345 I HN 0.419 nan 8.210 nan 0.000 0.402 346 E N 0.902 120.942 120.200 -0.266 0.000 2.065 346 E HA -0.305 4.045 4.350 0.000 0.000 0.201 346 E C 2.277 178.799 176.600 -0.130 0.000 1.016 346 E CA 1.772 58.071 56.400 -0.169 0.000 0.818 346 E CB -0.265 29.354 29.700 -0.136 0.000 0.749 346 E HN 0.547 nan 8.360 nan 0.000 0.453 347 A N 0.980 123.730 122.820 -0.118 0.000 1.902 347 A HA -0.095 4.225 4.320 0.000 0.000 0.217 347 A C 2.309 179.861 177.584 -0.052 0.000 1.181 347 A CA 1.741 53.736 52.037 -0.070 0.000 0.623 347 A CB -0.584 18.388 19.000 -0.048 0.000 0.818 347 A HN 0.311 nan 8.150 nan 0.000 0.443 348 A N -1.276 121.509 122.820 -0.059 0.000 2.167 348 A HA 0.436 4.756 4.320 0.000 0.000 0.214 348 A C 1.479 179.045 177.584 -0.030 0.000 1.151 348 A CA 1.190 53.224 52.037 -0.004 0.000 0.735 348 A CB -1.031 18.029 19.000 0.100 0.000 0.802 348 A HN 2.059 nan 8.150 nan 0.000 0.467 349 A N -0.391 122.383 122.820 -0.077 0.000 2.312 349 A HA -0.079 4.241 4.320 0.000 0.000 0.286 349 A C -1.709 175.837 177.584 -0.064 0.000 1.425 349 A CA 0.617 52.609 52.037 -0.075 0.000 0.748 349 A CB -1.861 17.105 19.000 -0.056 0.000 1.126 349 A HN 0.504 nan 8.150 nan 0.000 0.368 350 P HA 0.406 nan 4.420 nan 0.000 0.278 350 P C 0.545 177.792 177.300 -0.089 0.000 1.258 350 P CA -0.321 62.743 63.100 -0.060 0.000 0.811 350 P CB 0.819 32.505 31.700 -0.024 0.000 1.063 351 E N -0.709 119.425 120.200 -0.111 0.000 2.276 351 E HA 0.128 4.478 4.350 0.000 0.000 0.193 351 E C 0.172 176.679 176.600 -0.155 0.000 0.983 351 E CA 0.276 56.601 56.400 -0.125 0.000 0.861 351 E CB 0.183 29.808 29.700 -0.126 0.000 0.817 351 E HN 0.190 nan 8.360 nan 0.000 0.485 352 L N 0.289 121.384 121.223 -0.213 0.000 2.393 352 L HA 0.488 4.828 4.340 0.000 0.000 0.260 352 L C -1.712 175.052 176.870 -0.177 0.000 1.002 352 L CA -0.644 54.056 54.840 -0.232 0.000 0.818 352 L CB 1.913 43.734 42.059 -0.397 0.000 1.369 352 L HN -0.164 nan 8.230 nan 0.000 0.412 353 I N 4.569 125.059 120.570 -0.134 0.000 2.389 353 I HA 0.402 4.572 4.170 0.000 0.000 0.288 353 I C -1.017 175.031 176.117 -0.116 0.000 0.999 353 I CA -0.407 60.858 61.300 -0.060 0.000 1.129 353 I CB 1.661 39.647 38.000 -0.023 0.000 1.288 353 I HN 0.397 nan 8.210 nan 0.000 0.444 354 L N 6.488 127.629 121.223 -0.136 0.000 2.280 354 L HA 0.753 5.093 4.340 0.000 0.000 0.287 354 L C 0.440 177.299 176.870 -0.019 0.000 1.023 354 L CA -0.081 54.641 54.840 -0.197 0.000 0.819 354 L CB 1.279 43.081 42.059 -0.428 0.000 1.212 354 L HN 0.827 nan 8.230 nan 0.000 0.420 355 G N 1.684 110.500 108.800 0.027 0.000 2.827 355 G HA2 0.414 4.374 3.960 0.000 0.000 0.202 355 G HA3 0.414 4.374 3.960 0.000 0.000 0.202 355 G C -1.164 173.784 174.900 0.079 0.000 1.185 355 G CA -0.085 45.094 45.100 0.131 0.000 0.920 355 G HN 0.306 nan 8.290 nan 0.000 0.550 356 T N -0.706 113.938 114.554 0.150 0.000 2.940 356 T HA 0.395 4.745 4.350 0.000 0.000 0.288 356 T C 1.050 175.758 174.700 0.014 0.000 1.045 356 T CA -0.236 61.928 62.100 0.107 0.000 1.018 356 T CB 1.830 70.901 68.868 0.339 0.000 1.151 356 T HN 0.365 nan 8.240 nan 0.000 0.529 357 Q N 0.711 120.498 119.800 -0.022 0.000 2.268 357 Q HA -0.143 4.197 4.340 0.000 0.000 0.210 357 Q C 1.934 177.760 176.000 -0.290 0.000 0.988 357 Q CA 1.838 57.582 55.803 -0.098 0.000 0.883 357 Q CB -0.324 28.352 28.738 -0.104 0.000 0.911 357 Q HN 0.584 nan 8.270 nan 0.000 0.430 358 M N -0.122 119.191 119.600 -0.477 0.000 2.132 358 M HA -0.097 4.383 4.480 0.000 0.000 0.263 358 M C 1.248 177.316 176.300 -0.387 0.000 1.065 358 M CA 1.778 56.584 55.300 -0.823 0.000 1.122 358 M CB -0.136 31.727 32.600 -1.229 0.000 1.365 358 M HN 0.070 nan 8.290 nan 0.000 0.411 359 E N -0.432 119.678 120.200 -0.151 0.000 2.150 359 E HA -0.093 4.257 4.350 0.000 0.000 0.193 359 E C 2.053 178.601 176.600 -0.087 0.000 0.985 359 E CA 0.705 57.061 56.400 -0.074 0.000 0.814 359 E CB -0.246 29.488 29.700 0.055 0.000 0.752 359 E HN 0.282 nan 8.360 nan 0.000 0.466 360 R N 0.703 121.154 120.500 -0.081 0.000 2.117 360 R HA -0.065 4.275 4.340 0.000 0.000 0.243 360 R C 1.623 177.875 176.300 -0.080 0.000 1.143 360 R CA 1.053 57.120 56.100 -0.054 0.000 0.968 360 R CB -0.610 29.678 30.300 -0.020 0.000 0.863 360 R HN 0.327 nan 8.270 nan 0.000 0.444 361 N N 0.047 118.663 118.700 -0.140 0.000 2.290 361 N HA 0.011 4.751 4.740 0.000 0.000 0.179 361 N C 2.016 177.443 175.510 -0.139 0.000 1.016 361 N CA 0.602 53.564 53.050 -0.147 0.000 0.871 361 N CB 0.059 38.417 38.487 -0.214 0.000 0.987 361 N HN 0.159 nan 8.380 nan 0.000 0.431 362 I N 1.728 122.203 120.570 -0.159 0.000 2.163 362 I HA -0.265 3.905 4.170 0.000 0.000 0.243 362 I C 2.500 178.550 176.117 -0.112 0.000 1.085 362 I CA 0.977 62.197 61.300 -0.132 0.000 1.347 362 I CB -0.266 37.647 38.000 -0.145 0.000 1.044 362 I HN 0.060 nan 8.210 nan 0.000 0.408 363 A N 0.634 123.392 122.820 -0.103 0.000 1.883 363 A HA -0.234 4.086 4.320 0.000 0.000 0.217 363 A C 2.360 179.905 177.584 -0.065 0.000 1.186 363 A CA 1.673 53.660 52.037 -0.083 0.000 0.624 363 A CB -0.450 18.511 19.000 -0.066 0.000 0.822 363 A HN 0.289 nan 8.150 nan 0.000 0.444 364 K N -0.241 120.122 120.400 -0.061 0.000 2.001 364 K HA -0.138 4.182 4.320 0.000 0.000 0.208 364 K C 2.095 178.664 176.600 -0.051 0.000 1.048 364 K CA 1.597 57.855 56.287 -0.049 0.000 0.932 364 K CB -0.293 32.181 32.500 -0.044 0.000 0.715 364 K HN 0.448 nan 8.250 nan 0.000 0.437 365 K N 0.924 121.287 120.400 -0.062 0.000 2.059 365 K HA -0.147 4.173 4.320 0.000 0.000 0.212 365 K C 2.028 178.596 176.600 -0.053 0.000 1.050 365 K CA 1.357 57.610 56.287 -0.057 0.000 0.927 365 K CB -0.204 32.257 32.500 -0.065 0.000 0.714 365 K HN 0.081 nan 8.250 nan 0.000 0.447 366 L N -0.187 120.998 121.223 -0.063 0.000 2.599 366 L HA 0.044 4.384 4.340 0.000 0.000 0.230 366 L C 0.735 177.580 176.870 -0.042 0.000 1.141 366 L CA 0.252 55.055 54.840 -0.062 0.000 0.877 366 L CB -0.125 41.882 42.059 -0.087 0.000 1.009 366 L HN 0.502 nan 8.230 nan 0.000 0.447 367 G N 1.049 109.831 108.800 -0.030 0.000 2.272 367 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 367 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 367 G C -0.204 174.705 174.900 0.014 0.000 1.067 367 G CA -0.015 45.084 45.100 -0.003 0.000 0.902 367 G HN 0.246 nan 8.290 nan 0.000 0.500 368 L N -0.311 120.903 121.223 -0.016 0.000 2.365 368 L HA 0.481 4.821 4.340 0.000 0.000 0.273 368 L C -2.022 174.834 176.870 -0.023 0.000 1.000 368 L CA -2.550 52.277 54.840 -0.022 0.000 0.819 368 L CB 2.238 44.260 42.059 -0.061 0.000 1.284 368 L HN -0.118 nan 8.230 nan 0.000 0.418 369 P HA 0.024 nan 4.420 nan 0.000 0.266 369 P C -0.957 176.316 177.300 -0.044 0.000 1.195 369 P CA -0.187 62.899 63.100 -0.024 0.000 0.768 369 P CB 0.589 32.275 31.700 -0.024 0.000 0.838 370 C N 3.069 122.356 119.300 -0.021 0.000 2.891 370 C HA 0.810 5.270 4.460 0.000 0.000 0.342 370 C C -1.105 173.900 174.990 0.024 0.000 1.126 370 C CA -0.045 58.961 59.018 -0.021 0.000 1.322 370 C CB 0.608 28.336 27.740 -0.020 0.000 1.763 370 C HN 0.702 nan 8.230 nan 0.000 0.491 371 A N 4.055 126.877 122.820 0.004 0.000 2.435 371 A HA 0.852 5.172 4.320 0.000 0.000 0.304 371 A C -1.022 176.596 177.584 0.057 0.000 1.064 371 A CA -0.415 51.669 52.037 0.078 0.000 0.727 371 A CB 1.343 20.435 19.000 0.152 0.000 1.284 371 A HN 1.210 nan 8.150 nan 0.000 0.415 372 V N 1.724 121.707 119.914 0.115 0.000 2.509 372 V HA 0.397 4.517 4.120 0.000 0.000 0.284 372 V C 0.681 176.818 176.094 0.071 0.000 1.047 372 V CA 0.188 62.513 62.300 0.041 0.000 0.952 372 V CB 0.749 32.586 31.823 0.023 0.000 0.988 372 V HN 0.860 nan 8.190 nan 0.000 0.469 373 I N 0.296 120.822 120.570 -0.074 0.000 4.338 373 I HA 0.527 4.697 4.170 0.000 0.000 0.329 373 I C 0.443 176.398 176.117 -0.271 0.000 1.378 373 I CA 0.134 61.472 61.300 0.063 0.000 1.170 373 I CB 0.877 39.005 38.000 0.214 0.000 1.206 373 I HN 0.526 nan 8.210 nan 0.000 0.432 374 S N 1.096 116.315 115.700 -0.802 0.000 2.543 374 S HA 0.766 5.236 4.470 0.000 0.000 0.274 374 S C -0.403 173.800 174.600 -0.662 0.000 1.149 374 S CA -0.150 57.588 58.200 -0.770 0.000 0.866 374 S CB 1.415 64.443 63.200 -0.286 0.000 1.111 374 S HN 0.459 nan 8.310 nan 0.000 0.457 375 A N 4.401 126.975 122.820 -0.410 0.000 2.536 375 A HA 0.520 4.840 4.320 0.000 0.000 0.234 375 A C -2.323 175.302 177.584 0.068 0.000 1.076 375 A CA -0.447 51.538 52.037 -0.087 0.000 0.769 375 A CB -0.651 18.375 19.000 0.044 0.000 1.020 375 A HN 0.633 nan 8.150 nan 0.000 0.508 376 P HA 0.423 nan 4.420 nan 0.000 0.274 376 P C -0.776 176.541 177.300 0.027 0.000 1.246 376 P CA -0.138 62.967 63.100 0.008 0.000 0.795 376 P CB 1.071 32.727 31.700 -0.073 0.000 1.006 377 V N 1.001 120.945 119.914 0.051 0.000 2.969 377 V HA 0.201 4.321 4.120 0.000 0.000 0.304 377 V C 0.155 176.328 176.094 0.133 0.000 1.192 377 V CA -0.690 61.673 62.300 0.105 0.000 0.962 377 V CB 1.942 33.891 31.823 0.210 0.000 1.045 377 V HN 0.645 nan 8.190 nan 0.000 0.428 378 H N 1.450 120.605 119.070 0.141 0.000 2.326 378 H HA 0.196 4.752 4.556 0.000 0.000 0.358 378 H C 1.098 176.522 175.328 0.161 0.000 1.834 378 H CA 1.178 57.294 56.048 0.112 0.000 1.427 378 H CB 1.325 31.136 29.762 0.081 0.000 1.638 378 H HN 0.421 nan 8.280 nan 0.000 0.567 379 V N 0.939 121.024 119.914 0.285 0.000 2.548 379 V HA -0.224 3.896 4.120 0.000 0.000 0.249 379 V C 1.741 177.972 176.094 0.229 0.000 1.055 379 V CA 1.658 64.077 62.300 0.198 0.000 1.065 379 V CB -0.235 31.642 31.823 0.090 0.000 0.681 379 V HN 0.598 nan 8.190 nan 0.000 0.462 380 Q N 0.334 120.243 119.800 0.180 0.000 2.197 380 Q HA -0.190 4.150 4.340 0.000 0.000 0.207 380 Q C 1.558 177.662 176.000 0.174 0.000 0.984 380 Q CA 2.043 57.932 55.803 0.145 0.000 0.869 380 Q CB -0.466 28.337 28.738 0.108 0.000 0.906 380 Q HN 0.660 nan 8.270 nan 0.000 0.426 381 D N -0.617 119.931 120.400 0.247 0.000 2.325 381 D HA 0.020 4.660 4.640 0.000 0.000 0.234 381 D C -0.727 175.596 176.300 0.039 0.000 1.122 381 D CA 0.251 54.377 54.000 0.210 0.000 0.850 381 D CB 0.091 41.122 40.800 0.385 0.000 0.921 381 D HN 0.185 nan 8.370 nan 0.000 0.513 382 F N 2.253 122.242 119.950 0.066 0.000 2.371 382 F HA 0.269 4.796 4.527 0.000 0.000 0.343 382 F C -1.921 173.886 175.800 0.011 0.000 1.150 382 F CA -1.957 56.053 58.000 0.017 0.000 1.220 382 F CB 1.145 40.155 39.000 0.017 0.000 1.475 382 F HN -0.160 nan 8.300 nan 0.000 0.521 383 P HA 0.391 nan 4.420 nan 0.000 0.280 383 P C 0.313 177.644 177.300 0.052 0.000 1.272 383 P CA -0.347 62.782 63.100 0.049 0.000 0.819 383 P CB 1.671 33.372 31.700 0.002 0.000 1.122 384 A N 1.575 124.427 122.820 0.053 0.000 1.872 384 A HA -0.070 4.250 4.320 0.000 0.000 0.214 384 A C 1.268 178.885 177.584 0.056 0.000 1.187 384 A CA 1.036 53.106 52.037 0.055 0.000 0.614 384 A CB -0.861 18.168 19.000 0.048 0.000 0.826 384 A HN 0.719 nan 8.150 nan 0.000 0.442 385 R N -2.015 118.514 120.500 0.048 0.000 2.707 385 R HA 0.283 4.623 4.340 0.000 0.000 0.270 385 R C -0.328 176.027 176.300 0.091 0.000 1.083 385 R CA -0.490 55.651 56.100 0.069 0.000 1.182 385 R CB -0.038 30.294 30.300 0.054 0.000 1.084 385 R HN 0.304 nan 8.270 nan 0.000 0.528 386 Y N 0.657 120.945 120.300 -0.019 0.000 2.745 386 Y HA 0.141 4.691 4.550 0.000 0.000 0.335 386 Y C -0.177 175.696 175.900 -0.045 0.000 1.212 386 Y CA 0.452 58.534 58.100 -0.030 0.000 1.535 386 Y CB 0.342 38.788 38.460 -0.023 0.000 1.220 386 Y HN 0.777 nan 8.280 nan 0.000 0.531 387 A N 8.703 131.296 122.820 -0.378 0.000 3.176 387 A HA 0.343 4.663 4.320 0.000 0.000 0.265 387 A C -2.818 174.513 177.584 -0.423 0.000 0.936 387 A CA -1.245 50.595 52.037 -0.328 0.000 1.033 387 A CB -0.235 18.639 19.000 -0.209 0.000 1.158 387 A HN 0.522 nan 8.150 nan 0.000 0.485 388 P HA 0.157 nan 4.420 nan 0.000 0.274 388 P C -0.117 177.027 177.300 -0.261 0.000 1.246 388 P CA 0.150 62.997 63.100 -0.422 0.000 0.795 388 P CB 1.023 32.444 31.700 -0.467 0.000 1.006 389 Q N -0.216 119.475 119.800 -0.181 0.000 2.350 389 Q HA 0.238 4.578 4.340 0.000 0.000 0.225 389 Q C 0.851 176.787 176.000 -0.106 0.000 0.878 389 Q CA 0.445 56.195 55.803 -0.089 0.000 0.935 389 Q CB 0.368 29.133 28.738 0.044 0.000 1.099 389 Q HN 0.541 nan 8.270 nan 0.000 0.527 390 M N -0.049 119.464 119.600 -0.146 0.000 2.359 390 M HA 0.403 4.883 4.480 0.000 0.000 0.322 390 M C 0.757 176.952 176.300 -0.176 0.000 1.166 390 M CA 0.390 55.578 55.300 -0.186 0.000 1.067 390 M CB 1.279 33.734 32.600 -0.242 0.000 1.523 390 M HN 0.310 nan 8.290 nan 0.000 0.467 391 G N 0.817 109.484 108.800 -0.222 0.000 2.645 391 G HA2 -0.267 3.693 3.960 0.000 0.000 0.239 391 G HA3 -0.267 3.693 3.960 0.000 0.000 0.239 391 G C -0.114 174.690 174.900 -0.159 0.000 1.331 391 G CA -0.126 44.805 45.100 -0.282 0.000 0.890 391 G HN 0.608 nan 8.290 nan 0.000 0.572 392 F N 0.435 120.374 119.950 -0.019 0.000 2.113 392 F HA 0.095 4.622 4.527 0.000 0.000 0.297 392 F C 2.677 178.451 175.800 -0.043 0.000 1.103 392 F CA 1.954 59.938 58.000 -0.026 0.000 1.248 392 F CB -0.823 38.171 39.000 -0.010 0.000 0.999 392 F HN 0.592 nan 8.300 nan 0.000 0.475 393 E N 0.359 120.659 120.200 0.168 0.000 2.110 393 E HA -0.090 4.260 4.350 0.000 0.000 0.193 393 E C 2.511 179.105 176.600 -0.010 0.000 0.988 393 E CA 1.325 57.777 56.400 0.086 0.000 0.804 393 E CB -0.867 28.940 29.700 0.178 0.000 0.745 393 E HN 0.282 nan 8.360 nan 0.000 0.458 394 G N 0.514 109.285 108.800 -0.048 0.000 2.491 394 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 394 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 394 G C 1.739 176.586 174.900 -0.089 0.000 1.180 394 G CA 1.490 46.530 45.100 -0.099 0.000 0.774 394 G HN 0.466 nan 8.290 nan 0.000 0.562 395 A N 1.022 123.815 122.820 -0.045 0.000 1.978 395 A HA -0.146 4.174 4.320 0.000 0.000 0.220 395 A C 2.300 179.840 177.584 -0.073 0.000 1.170 395 A CA 2.044 54.049 52.037 -0.052 0.000 0.636 395 A CB -0.433 18.587 19.000 0.032 0.000 0.810 395 A HN 0.391 nan 8.150 nan 0.000 0.448 396 N N 0.151 118.805 118.700 -0.077 0.000 2.080 396 N HA -0.114 4.626 4.740 0.000 0.000 0.189 396 N C 1.794 177.253 175.510 -0.085 0.000 1.036 396 N CA 1.716 54.688 53.050 -0.130 0.000 0.846 396 N CB -0.697 37.693 38.487 -0.162 0.000 1.015 396 N HN 0.280 nan 8.380 nan 0.000 0.423 397 V N 2.060 121.921 119.914 -0.088 0.000 2.261 397 V HA -0.192 3.928 4.120 0.000 0.000 0.246 397 V C 2.528 178.558 176.094 -0.107 0.000 1.047 397 V CA 1.247 63.498 62.300 -0.081 0.000 1.015 397 V CB -0.709 31.054 31.823 -0.101 0.000 0.642 397 V HN 0.182 nan 8.190 nan 0.000 0.446 398 L N -1.183 119.918 121.223 -0.202 0.000 1.990 398 L HA -0.249 4.091 4.340 0.000 0.000 0.213 398 L C 2.365 178.893 176.870 -0.570 0.000 1.072 398 L CA 2.286 56.829 54.840 -0.495 0.000 0.755 398 L CB -0.671 41.012 42.059 -0.626 0.000 0.889 398 L HN 0.330 nan 8.230 nan 0.000 0.432 399 F N 1.069 120.764 119.950 -0.424 0.000 2.043 399 F HA -0.339 4.188 4.527 0.000 0.000 0.297 399 F C 2.210 177.981 175.800 -0.048 0.000 1.121 399 F CA 2.209 60.072 58.000 -0.229 0.000 1.199 399 F CB -0.337 38.576 39.000 -0.146 0.000 0.968 399 F HN 0.117 nan 8.300 nan 0.000 0.478 400 D N -0.432 120.067 120.400 0.166 0.000 2.126 400 D HA -0.216 4.424 4.640 0.000 0.000 0.190 400 D C 2.293 178.660 176.300 0.112 0.000 1.001 400 D CA 2.469 56.557 54.000 0.147 0.000 0.841 400 D CB -0.699 40.153 40.800 0.086 0.000 0.949 400 D HN 0.325 nan 8.370 nan 0.000 0.446 401 T N -0.514 114.094 114.554 0.089 0.000 2.684 401 T HA -0.191 4.159 4.350 0.000 0.000 0.267 401 T C 1.589 176.521 174.700 0.386 0.000 1.036 401 T CA 1.281 63.507 62.100 0.209 0.000 1.148 401 T CB -0.408 68.615 68.868 0.259 0.000 0.863 401 T HN 0.246 nan 8.240 nan 0.000 0.436 402 W N 1.255 122.590 121.300 0.058 0.000 2.418 402 W HA 0.107 4.767 4.660 0.000 0.000 0.292 402 W C 2.569 179.122 176.519 0.056 0.000 1.213 402 W CA 0.097 57.483 57.345 0.068 0.000 1.283 402 W CB -1.359 28.150 29.460 0.082 0.000 1.119 402 W HN 0.242 nan 8.180 nan 0.000 0.542 403 V N -1.660 118.372 119.914 0.197 0.000 3.129 403 V HA -0.101 4.019 4.120 0.000 0.000 0.259 403 V C 2.166 178.379 176.094 0.199 0.000 1.116 403 V CA 1.991 64.370 62.300 0.132 0.000 1.127 403 V CB -0.914 30.873 31.823 -0.059 0.000 0.742 403 V HN 0.152 nan 8.190 nan 0.000 0.474 404 H N 3.182 122.333 119.070 0.135 0.000 2.265 404 H HA -0.076 4.480 4.556 0.000 0.000 0.293 404 H C -0.062 175.337 175.328 0.118 0.000 1.089 404 H CA 3.237 59.363 56.048 0.129 0.000 1.244 404 H CB -1.354 28.483 29.762 0.125 0.000 1.355 404 H HN 0.418 nan 8.280 nan 0.000 0.485 405 P HA -0.111 nan 4.420 nan 0.000 0.221 405 P C 1.686 178.972 177.300 -0.024 0.000 1.150 405 P CA 1.205 64.238 63.100 -0.112 0.000 0.800 405 P CB 0.007 31.702 31.700 -0.008 0.000 0.787 406 L N -0.176 121.082 121.223 0.058 0.000 2.201 406 L HA -0.101 4.239 4.340 0.000 0.000 0.212 406 L C 2.714 179.694 176.870 0.183 0.000 1.105 406 L CA 1.346 56.264 54.840 0.130 0.000 0.775 406 L CB -0.764 41.395 42.059 0.165 0.000 0.913 406 L HN -0.041 nan 8.230 nan 0.000 0.440 407 V N -3.757 116.239 119.914 0.136 0.000 2.426 407 V HA -0.118 4.002 4.120 0.000 0.000 0.242 407 V C 2.274 178.383 176.094 0.025 0.000 1.036 407 V CA 0.623 62.986 62.300 0.106 0.000 1.044 407 V CB -0.336 31.562 31.823 0.125 0.000 0.688 407 V HN 0.223 nan 8.190 nan 0.000 0.462 408 M N 1.423 120.982 119.600 -0.069 0.000 2.632 408 M HA 0.123 4.603 4.480 0.000 0.000 0.256 408 M C 1.971 178.229 176.300 -0.069 0.000 1.080 408 M CA 1.410 56.645 55.300 -0.109 0.000 1.084 408 M CB -1.678 30.753 32.600 -0.283 0.000 1.439 408 M HN 0.616 nan 8.290 nan 0.000 0.509 409 G N -0.172 108.616 108.800 -0.019 0.000 2.497 409 G HA2 -0.049 3.911 3.960 0.000 0.000 0.210 409 G HA3 -0.049 3.911 3.960 0.000 0.000 0.210 409 G C 1.426 176.386 174.900 0.101 0.000 1.177 409 G CA -0.066 45.052 45.100 0.029 0.000 0.822 409 G HN 0.378 nan 8.290 nan 0.000 0.550 410 L N 0.665 121.965 121.223 0.130 0.000 2.191 410 L HA 0.124 4.464 4.340 0.000 0.000 0.212 410 L C 2.407 179.326 176.870 0.081 0.000 1.103 410 L CA 1.616 56.531 54.840 0.126 0.000 0.769 410 L CB -0.187 41.930 42.059 0.096 0.000 0.908 410 L HN 0.295 nan 8.230 nan 0.000 0.438 411 E N -0.990 119.239 120.200 0.048 0.000 2.338 411 E HA -0.164 4.186 4.350 0.000 0.000 0.197 411 E C 1.478 178.095 176.600 0.030 0.000 1.007 411 E CA 0.665 57.089 56.400 0.040 0.000 0.849 411 E CB 0.298 30.012 29.700 0.023 0.000 0.774 411 E HN 0.582 nan 8.360 nan 0.000 0.506 412 E N -0.386 119.806 120.200 -0.013 0.000 2.083 412 E HA -0.036 4.314 4.350 0.000 0.000 0.193 412 E C 1.110 177.673 176.600 -0.061 0.000 0.950 412 E CA 0.421 56.778 56.400 -0.072 0.000 0.849 412 E CB -0.654 28.935 29.700 -0.185 0.000 0.827 412 E HN 0.368 nan 8.360 nan 0.000 0.465 413 H N 0.562 119.628 119.070 -0.006 0.000 2.828 413 H HA -0.047 4.509 4.556 0.000 0.000 0.293 413 H C 0.604 175.899 175.328 -0.054 0.000 1.106 413 H CA 0.464 56.495 56.048 -0.028 0.000 1.253 413 H CB -0.508 29.239 29.762 -0.024 0.000 1.323 413 H HN -0.002 nan 8.280 nan 0.000 0.663 414 L N -1.328 119.918 121.223 0.039 0.000 4.269 414 L HA 0.039 4.379 4.340 0.000 0.000 0.423 414 L C 0.845 177.756 176.870 0.069 0.000 1.158 414 L CA 0.080 54.875 54.840 -0.075 0.000 1.472 414 L CB 0.187 42.225 42.059 -0.034 0.000 1.521 414 L HN 0.190 nan 8.230 nan 0.000 0.603 415 L N -0.119 121.181 121.223 0.128 0.000 2.127 415 L HA 0.012 4.352 4.340 0.000 0.000 0.203 415 L C 2.095 179.058 176.870 0.154 0.000 1.080 415 L CA 1.672 56.641 54.840 0.213 0.000 0.768 415 L CB -0.129 41.992 42.059 0.104 0.000 0.924 415 L HN 0.214 nan 8.230 nan 0.000 0.444 416 T N -1.040 113.536 114.554 0.038 0.000 3.100 416 T HA -0.055 4.295 4.350 0.000 0.000 0.253 416 T C 1.599 176.252 174.700 -0.078 0.000 1.118 416 T CA 0.214 62.318 62.100 0.006 0.000 1.058 416 T CB 0.072 68.936 68.868 -0.006 0.000 0.953 416 T HN 0.107 nan 8.240 nan 0.000 0.515 417 M N 0.948 120.426 119.600 -0.204 0.000 2.435 417 M HA 0.057 4.537 4.480 0.000 0.000 0.262 417 M C 0.527 176.430 176.300 -0.663 0.000 1.065 417 M CA 1.397 56.413 55.300 -0.474 0.000 1.076 417 M CB -0.731 31.468 32.600 -0.669 0.000 1.403 417 M HN 0.256 nan 8.290 nan 0.000 0.454 418 F N -1.908 118.045 119.950 0.006 0.000 2.549 418 F HA 0.369 4.896 4.527 0.000 0.000 0.275 418 F C 1.170 176.971 175.800 0.002 0.000 0.990 418 F CA -0.609 57.393 58.000 0.003 0.000 1.274 418 F CB -0.885 38.116 39.000 0.001 0.000 1.064 418 F HN -0.226 nan 8.300 nan 0.000 0.715 419 R N 0.000 120.610 120.500 0.184 0.000 2.786 419 R HA 0.000 4.340 4.340 0.000 0.000 0.208 419 R CA 0.000 56.162 56.100 0.103 0.000 0.921 419 R CB 0.000 30.337 30.300 0.062 0.000 0.687 419 R HN 0.000 nan 8.270 nan 0.000 0.535