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 3aeu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLTLWTYEG PPHVGAMRVA TAMKDLQLVL HGPQGATYAD LLFTMIERRN DATA SEQUENCE ARPPVSFSTF EASHMGXXTA 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 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 K N 2.496 122.919 120.400 0.040 0.000 2.545 2 K HA 0.505 4.825 4.320 0.000 0.000 0.252 2 K C -0.994 175.627 176.600 0.035 0.000 0.948 2 K CA -0.696 55.614 56.287 0.038 0.000 0.827 2 K CB 2.274 34.801 32.500 0.045 0.000 1.128 2 K HN 0.675 nan 8.250 nan 0.000 0.429 3 L N 3.103 124.345 121.223 0.032 0.000 2.628 3 L HA 0.019 4.359 4.340 0.000 0.000 0.274 3 L C -0.688 176.211 176.870 0.048 0.000 1.209 3 L CA 1.377 56.237 54.840 0.033 0.000 0.930 3 L CB 0.315 42.392 42.059 0.030 0.000 1.183 3 L HN 0.658 nan 8.230 nan 0.000 0.492 4 T N 5.885 120.467 114.554 0.046 0.000 2.879 4 T HA 0.282 4.632 4.350 0.000 0.000 0.290 4 T C 0.326 175.060 174.700 0.057 0.000 0.993 4 T CA -0.468 61.668 62.100 0.061 0.000 0.975 4 T CB 2.254 71.138 68.868 0.027 0.000 0.981 4 T HN 0.507 nan 8.240 nan 0.000 0.439 5 L N 2.628 123.922 121.223 0.118 0.000 2.546 5 L HA 0.589 4.929 4.340 0.000 0.000 0.182 5 L C 0.219 177.122 176.870 0.054 0.000 1.167 5 L CA 0.322 55.216 54.840 0.090 0.000 0.845 5 L CB -0.024 42.120 42.059 0.143 0.000 1.134 5 L HN 0.675 nan 8.230 nan 0.000 0.500 6 W N 1.337 122.571 121.300 -0.109 0.000 2.381 6 W HA 0.450 5.110 4.660 -0.000 0.000 0.329 6 W C -0.955 175.463 176.519 -0.168 0.000 1.157 6 W CA -0.199 56.997 57.345 -0.248 0.000 1.240 6 W CB 1.127 30.288 29.460 -0.499 0.000 1.199 6 W HN 0.153 nan 8.180 nan 0.000 0.579 7 T N 4.849 118.771 114.554 -1.053 0.000 2.879 7 T HA 0.264 4.614 4.350 0.000 0.000 0.290 7 T C 0.214 174.278 174.700 -1.061 0.000 0.993 7 T CA -0.367 61.309 62.100 -0.706 0.000 0.975 7 T CB 0.682 69.291 68.868 -0.431 0.000 0.981 7 T HN 0.369 nan 8.240 nan 0.000 0.439 8 Y N 2.570 122.600 120.300 -0.450 0.000 2.352 8 Y HA 0.232 4.782 4.550 0.000 0.000 0.292 8 Y C 1.510 177.104 175.900 -0.511 0.000 1.136 8 Y CA 0.556 58.368 58.100 -0.481 0.000 1.227 8 Y CB 0.409 38.411 38.460 -0.763 0.000 0.991 8 Y HN 0.566 nan 8.280 nan 0.000 0.545 9 E N -1.511 118.553 120.200 -0.225 0.000 2.340 9 E HA 0.414 4.764 4.350 0.000 0.000 0.273 9 E C -0.134 176.373 176.600 -0.154 0.000 0.891 9 E CA -0.609 55.706 56.400 -0.141 0.000 0.757 9 E CB 1.910 31.608 29.700 -0.003 0.000 1.231 9 E HN 0.161 nan 8.360 nan 0.000 0.439 10 G N 1.662 110.378 108.800 -0.140 0.000 2.553 10 G HA2 0.305 4.265 3.960 0.000 0.000 0.278 10 G HA3 0.305 4.265 3.960 0.000 0.000 0.278 10 G C -2.286 172.540 174.900 -0.123 0.000 1.349 10 G CA -0.742 44.271 45.100 -0.144 0.000 1.037 10 G HN 0.293 nan 8.290 nan 0.000 0.508 11 P HA 0.178 nan 4.420 nan 0.000 0.272 11 P C -2.179 175.020 177.300 -0.169 0.000 1.230 11 P CA -1.243 61.766 63.100 -0.150 0.000 0.788 11 P CB 1.068 32.676 31.700 -0.153 0.000 0.949 12 P HA -0.207 nan 4.420 nan 0.000 0.216 12 P C 1.639 178.957 177.300 0.030 0.000 1.150 12 P CA 1.638 64.772 63.100 0.056 0.000 0.843 12 P CB -0.706 31.094 31.700 0.166 0.000 0.787 13 H N -1.189 117.933 119.070 0.087 0.000 2.457 13 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 13 H C 1.443 176.813 175.328 0.070 0.000 1.092 13 H CA 1.038 57.131 56.048 0.075 0.000 1.309 13 H CB -1.074 28.742 29.762 0.091 0.000 1.382 13 H HN -0.021 nan 8.280 nan 0.000 0.535 14 V N 1.519 121.220 119.914 -0.354 0.000 2.626 14 V HA -0.133 3.987 4.120 0.000 0.000 0.252 14 V C 2.979 179.087 176.094 0.025 0.000 1.067 14 V CA 1.518 63.754 62.300 -0.107 0.000 1.081 14 V CB -0.798 30.899 31.823 -0.211 0.000 0.686 14 V HN 0.698 nan 8.190 nan 0.000 0.468 15 G N -0.316 108.483 108.800 -0.002 0.000 2.402 15 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 15 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 15 G C 1.779 176.711 174.900 0.053 0.000 1.162 15 G CA 0.945 46.066 45.100 0.036 0.000 0.777 15 G HN 0.575 nan 8.290 nan 0.000 0.539 16 A N 0.872 123.727 122.820 0.059 0.000 1.883 16 A HA -0.022 4.298 4.320 0.000 0.000 0.217 16 A C 2.446 180.041 177.584 0.018 0.000 1.186 16 A CA 1.861 53.924 52.037 0.043 0.000 0.624 16 A CB -0.439 18.593 19.000 0.054 0.000 0.822 16 A HN 0.353 nan 8.150 nan 0.000 0.444 17 M N -1.662 117.961 119.600 0.039 0.000 2.202 17 M HA -0.190 4.290 4.480 0.000 0.000 0.262 17 M C 2.373 178.642 176.300 -0.051 0.000 1.063 17 M CA 1.855 57.129 55.300 -0.043 0.000 1.097 17 M CB -0.297 32.345 32.600 0.069 0.000 1.382 17 M HN 0.435 nan 8.290 nan 0.000 0.413 18 R N -0.244 120.355 120.500 0.165 0.000 2.148 18 R HA -0.078 4.262 4.340 0.000 0.000 0.227 18 R C 1.794 178.126 176.300 0.053 0.000 1.103 18 R CA 0.945 57.176 56.100 0.218 0.000 0.983 18 R CB 0.037 30.432 30.300 0.158 0.000 0.874 18 R HN 0.214 nan 8.270 nan 0.000 0.451 19 V N 0.005 119.923 119.914 0.006 0.000 2.446 19 V HA -0.043 4.077 4.120 0.000 0.000 0.244 19 V C 2.276 178.344 176.094 -0.044 0.000 1.039 19 V CA 1.554 63.840 62.300 -0.024 0.000 1.045 19 V CB -0.456 31.377 31.823 0.016 0.000 0.681 19 V HN 0.439 nan 8.190 nan 0.000 0.459 20 A N 0.706 123.482 122.820 -0.072 0.000 1.851 20 A HA -0.244 4.076 4.320 0.000 0.000 0.216 20 A C 2.379 179.870 177.584 -0.154 0.000 1.195 20 A CA 2.727 54.696 52.037 -0.113 0.000 0.622 20 A CB -1.229 17.680 19.000 -0.152 0.000 0.831 20 A HN 0.497 nan 8.150 nan 0.000 0.444 21 T N 0.401 114.810 114.554 -0.241 0.000 2.929 21 T HA 0.051 4.401 4.350 0.000 0.000 0.271 21 T C 2.004 176.635 174.700 -0.114 0.000 1.085 21 T CA 1.253 63.193 62.100 -0.266 0.000 1.125 21 T CB -0.360 68.184 68.868 -0.540 0.000 0.874 21 T HN 0.600 nan 8.240 nan 0.000 0.494 22 A N 0.917 123.699 122.820 -0.064 0.000 1.969 22 A HA 0.197 4.517 4.320 0.000 0.000 0.218 22 A C 1.340 178.905 177.584 -0.032 0.000 1.169 22 A CA 0.786 52.808 52.037 -0.026 0.000 0.635 22 A CB -0.387 18.593 19.000 -0.033 0.000 0.810 22 A HN 0.441 nan 8.150 nan 0.000 0.445 23 M N -0.373 119.201 119.600 -0.043 0.000 2.369 23 M HA 0.354 4.834 4.480 0.000 0.000 0.291 23 M C -0.114 176.164 176.300 -0.037 0.000 1.178 23 M CA -0.441 54.843 55.300 -0.026 0.000 0.996 23 M CB 1.218 33.811 32.600 -0.012 0.000 1.472 23 M HN 0.290 nan 8.290 nan 0.000 0.496 24 K N -0.666 119.720 120.400 -0.023 0.000 2.340 24 K HA 0.420 4.740 4.320 0.000 0.000 0.244 24 K C -0.942 175.644 176.600 -0.024 0.000 0.973 24 K CA -0.879 55.391 56.287 -0.029 0.000 0.828 24 K CB 1.446 33.936 32.500 -0.016 0.000 1.226 24 K HN 0.733 nan 8.250 nan 0.000 0.437 25 D N 0.442 120.824 120.400 -0.031 0.000 2.772 25 D HA -0.200 4.440 4.640 0.000 0.000 0.233 25 D C -0.787 175.499 176.300 -0.024 0.000 1.143 25 D CA 0.982 54.969 54.000 -0.021 0.000 0.700 25 D CB -0.891 39.906 40.800 -0.006 0.000 1.076 25 D HN 0.532 nan 8.370 nan 0.000 0.430 26 L N -0.166 121.030 121.223 -0.046 0.000 2.436 26 L HA 0.303 4.643 4.340 0.000 0.000 0.268 26 L C -1.111 175.709 176.870 -0.084 0.000 0.974 26 L CA -0.584 54.230 54.840 -0.044 0.000 0.826 26 L CB 1.927 43.968 42.059 -0.029 0.000 1.291 26 L HN -0.237 nan 8.230 nan 0.000 0.406 27 Q N 4.294 124.051 119.800 -0.071 0.000 2.322 27 Q HA 0.419 4.759 4.340 0.000 0.000 0.265 27 Q C -1.226 174.720 176.000 -0.092 0.000 0.985 27 Q CA -0.686 55.055 55.803 -0.104 0.000 0.849 27 Q CB 2.658 31.359 28.738 -0.061 0.000 1.274 27 Q HN 0.586 nan 8.270 nan 0.000 0.449 28 L N 3.125 124.266 121.223 -0.136 0.000 2.295 28 L HA 0.499 4.839 4.340 0.000 0.000 0.285 28 L C -1.134 175.629 176.870 -0.179 0.000 1.035 28 L CA -0.507 54.247 54.840 -0.144 0.000 0.806 28 L CB 1.650 43.606 42.059 -0.171 0.000 1.214 28 L HN 0.321 nan 8.230 nan 0.000 0.426 29 V N 6.594 126.419 119.914 -0.148 0.000 2.444 29 V HA 0.476 4.596 4.120 0.000 0.000 0.294 29 V C -0.275 175.709 176.094 -0.182 0.000 1.022 29 V CA -0.539 61.664 62.300 -0.161 0.000 0.850 29 V CB 1.649 33.438 31.823 -0.058 0.000 0.992 29 V HN 0.613 nan 8.190 nan 0.000 0.426 30 L N 4.300 125.322 121.223 -0.335 0.000 2.322 30 L HA 0.530 4.870 4.340 0.000 0.000 0.281 30 L C 0.001 176.850 176.870 -0.035 0.000 1.014 30 L CA -0.574 54.097 54.840 -0.282 0.000 0.815 30 L CB 1.588 43.260 42.059 -0.645 0.000 1.247 30 L HN 0.633 nan 8.230 nan 0.000 0.421 31 H N 2.585 121.662 119.070 0.012 0.000 2.800 31 H HA 0.514 5.070 4.556 0.000 0.000 0.291 31 H C -0.307 175.150 175.328 0.214 0.000 1.076 31 H CA 0.084 56.233 56.048 0.168 0.000 1.452 31 H CB 1.102 30.981 29.762 0.195 0.000 1.461 31 H HN 0.805 nan 8.280 nan 0.000 0.488 32 G N 5.043 113.790 108.800 -0.088 0.000 2.550 32 G HA2 0.209 4.169 3.960 0.000 0.000 0.293 32 G HA3 0.209 4.169 3.960 0.000 0.000 0.293 32 G C -3.320 170.937 174.900 -1.070 0.000 1.402 32 G CA -1.101 43.794 45.100 -0.341 0.000 0.784 32 G HN 0.337 nan 8.290 nan 0.000 0.482 33 P HA 0.215 nan 4.420 nan 0.000 0.282 33 P C -0.390 176.626 177.300 -0.474 0.000 1.249 33 P CA -0.481 62.099 63.100 -0.866 0.000 0.806 33 P CB 0.924 32.370 31.700 -0.423 0.000 0.984 34 Q N 1.089 120.674 119.800 -0.357 0.000 2.478 34 Q HA 0.040 4.380 4.340 0.000 0.000 0.323 34 Q C 0.973 176.853 176.000 -0.201 0.000 1.087 34 Q CA 1.960 57.633 55.803 -0.217 0.000 1.056 34 Q CB -0.754 27.900 28.738 -0.141 0.000 1.018 34 Q HN 0.924 nan 8.270 nan 0.000 0.387 35 G N 2.542 111.216 108.800 -0.209 0.000 2.352 35 G HA2 -0.276 3.684 3.960 0.000 0.000 0.204 35 G HA3 -0.276 3.684 3.960 0.000 0.000 0.204 35 G C 0.738 175.543 174.900 -0.158 0.000 1.004 35 G CA 0.201 45.207 45.100 -0.158 0.000 0.648 35 G HN 0.795 nan 8.290 nan 0.000 0.491 36 A N 0.970 123.602 122.820 -0.314 0.000 2.178 36 A HA 0.240 4.560 4.320 0.000 0.000 0.218 36 A C 2.372 179.443 177.584 -0.854 0.000 1.157 36 A CA 2.760 54.546 52.037 -0.417 0.000 0.689 36 A CB -0.923 17.790 19.000 -0.477 0.000 0.787 36 A HN 1.515 nan 8.150 nan 0.000 0.465 37 T N -2.774 111.257 114.554 -0.872 0.000 3.163 37 T HA -0.102 4.248 4.350 0.000 0.000 0.260 37 T C 1.435 175.937 174.700 -0.331 0.000 1.156 37 T CA 0.873 62.519 62.100 -0.758 0.000 1.072 37 T CB -0.886 67.705 68.868 -0.462 0.000 0.937 37 T HN 0.755 nan 8.240 nan 0.000 0.528 38 Y N 1.370 121.537 120.300 -0.223 0.000 2.333 38 Y HA 0.252 4.802 4.550 -0.000 0.000 0.290 38 Y C 2.444 178.320 175.900 -0.040 0.000 1.144 38 Y CA 0.101 58.136 58.100 -0.109 0.000 1.228 38 Y CB -1.047 37.352 38.460 -0.102 0.000 0.985 38 Y HN 0.247 nan 8.280 nan 0.000 0.542 39 A N 0.917 123.107 122.820 -1.051 0.000 1.972 39 A HA -0.200 4.120 4.320 0.000 0.000 0.219 39 A C 1.801 179.344 177.584 -0.068 0.000 1.169 39 A CA 1.653 53.334 52.037 -0.592 0.000 0.635 39 A CB -0.929 17.808 19.000 -0.439 0.000 0.810 39 A HN 0.527 nan 8.150 nan 0.000 0.446 40 D N -0.036 120.364 120.400 -0.001 0.000 2.370 40 D HA -0.253 4.387 4.640 0.000 0.000 0.190 40 D C 1.617 177.989 176.300 0.120 0.000 1.019 40 D CA 1.815 55.875 54.000 0.100 0.000 0.869 40 D CB -0.560 40.249 40.800 0.016 0.000 0.944 40 D HN 0.330 nan 8.370 nan 0.000 0.456 41 L N -0.102 121.133 121.223 0.019 0.000 2.089 41 L HA -0.211 4.129 4.340 0.000 0.000 0.213 41 L C 2.336 179.166 176.870 -0.066 0.000 1.079 41 L CA 1.041 55.877 54.840 -0.008 0.000 0.758 41 L CB -0.586 41.470 42.059 -0.005 0.000 0.891 41 L HN 0.128 nan 8.230 nan 0.000 0.433 42 L N -1.827 119.303 121.223 -0.155 0.000 2.046 42 L HA -0.194 4.146 4.340 0.000 0.000 0.208 42 L C 2.343 178.941 176.870 -0.453 0.000 1.077 42 L CA 1.773 56.389 54.840 -0.373 0.000 0.747 42 L CB -1.283 40.424 42.059 -0.586 0.000 0.896 42 L HN 0.150 nan 8.230 nan 0.000 0.432 43 F N -0.328 119.527 119.950 -0.159 0.000 2.149 43 F HA -0.131 4.396 4.527 -0.000 0.000 0.294 43 F C 2.650 178.373 175.800 -0.129 0.000 1.095 43 F CA 1.433 59.341 58.000 -0.154 0.000 1.276 43 F CB -1.360 37.571 39.000 -0.114 0.000 1.023 43 F HN 0.172 nan 8.300 nan 0.000 0.480 44 T N -2.669 111.937 114.554 0.087 0.000 2.951 44 T HA -0.103 4.247 4.350 0.000 0.000 0.268 44 T C 1.714 176.405 174.700 -0.016 0.000 1.073 44 T CA 1.061 63.180 62.100 0.031 0.000 1.134 44 T CB -0.123 68.763 68.868 0.030 0.000 0.884 44 T HN 0.114 nan 8.240 nan 0.000 0.479 45 M N 0.283 119.851 119.600 -0.053 0.000 2.751 45 M HA 0.496 4.976 4.480 0.000 0.000 0.252 45 M C 1.943 178.180 176.300 -0.105 0.000 1.264 45 M CA 0.697 55.961 55.300 -0.060 0.000 1.237 45 M CB -0.125 32.448 32.600 -0.046 0.000 1.242 45 M HN 0.164 nan 8.290 nan 0.000 0.525 46 I N -0.690 119.755 120.570 -0.208 0.000 2.233 46 I HA -0.212 3.958 4.170 0.000 0.000 0.243 46 I C 1.811 177.651 176.117 -0.462 0.000 1.093 46 I CA 1.278 62.380 61.300 -0.329 0.000 1.380 46 I CB -0.354 37.358 38.000 -0.478 0.000 1.067 46 I HN 0.346 nan 8.210 nan 0.000 0.413 47 E N 0.872 120.777 120.200 -0.492 0.000 2.502 47 E HA -0.018 4.332 4.350 0.000 0.000 0.194 47 E C 0.335 176.890 176.600 -0.076 0.000 1.062 47 E CA -0.144 56.063 56.400 -0.322 0.000 0.867 47 E CB 0.200 29.749 29.700 -0.253 0.000 0.888 47 E HN 0.140 nan 8.360 nan 0.000 0.510 48 R N 0.890 121.349 120.500 -0.067 0.000 3.516 48 R HA -0.201 4.139 4.340 0.000 0.000 0.271 48 R C -0.532 175.775 176.300 0.012 0.000 1.098 48 R CA 0.305 56.399 56.100 -0.010 0.000 0.732 48 R CB -1.290 29.020 30.300 0.016 0.000 1.152 48 R HN 0.131 nan 8.270 nan 0.000 0.455 49 R N -0.039 120.470 120.500 0.016 0.000 2.738 49 R HA -0.028 4.312 4.340 0.000 0.000 0.268 49 R C 1.271 177.582 176.300 0.019 0.000 1.062 49 R CA 0.840 56.956 56.100 0.027 0.000 1.158 49 R CB 0.191 30.515 30.300 0.040 0.000 1.046 49 R HN 0.463 nan 8.270 nan 0.000 0.493 50 N N -0.461 118.248 118.700 0.015 0.000 2.214 50 N HA 0.212 4.952 4.740 0.000 0.000 0.214 50 N C -1.003 174.511 175.510 0.007 0.000 1.132 50 N CA -0.345 52.712 53.050 0.012 0.000 0.856 50 N CB 1.233 39.728 38.487 0.014 0.000 1.020 50 N HN 0.419 nan 8.380 nan 0.000 0.509 51 A N 0.469 123.288 122.820 -0.000 0.000 2.488 51 A HA 0.483 4.803 4.320 0.000 0.000 0.298 51 A C -0.526 177.042 177.584 -0.027 0.000 1.044 51 A CA -0.861 51.169 52.037 -0.012 0.000 0.693 51 A CB 1.200 20.186 19.000 -0.024 0.000 1.272 51 A HN 0.226 nan 8.150 nan 0.000 0.402 52 R N 1.412 121.895 120.500 -0.028 0.000 2.566 52 R HA 0.154 4.494 4.340 0.000 0.000 0.273 52 R C -2.211 174.022 176.300 -0.111 0.000 0.981 52 R CA -0.539 55.532 56.100 -0.047 0.000 1.091 52 R CB -0.138 30.142 30.300 -0.033 0.000 0.924 52 R HN 0.448 nan 8.270 nan 0.000 0.411 53 P HA 0.001 nan 4.420 nan 0.000 0.267 53 P C -2.241 174.901 177.300 -0.263 0.000 1.200 53 P CA -0.972 61.959 63.100 -0.280 0.000 0.772 53 P CB 0.232 31.658 31.700 -0.456 0.000 0.855 54 P HA 0.045 nan 4.420 nan 0.000 0.232 54 P C -0.877 176.257 177.300 -0.276 0.000 1.738 54 P CA 0.441 63.354 63.100 -0.311 0.000 0.948 54 P CB -0.099 31.438 31.700 -0.271 0.000 1.943 55 V N 0.763 120.532 119.914 -0.243 0.000 2.638 55 V HA 0.443 4.563 4.120 0.000 0.000 0.306 55 V C 0.055 176.059 176.094 -0.149 0.000 1.052 55 V CA -0.504 61.655 62.300 -0.236 0.000 0.885 55 V CB 2.267 33.944 31.823 -0.243 0.000 0.999 55 V HN 0.345 nan 8.190 nan 0.000 0.424 56 S N 3.611 119.182 115.700 -0.216 0.000 2.536 56 S HA 0.881 5.351 4.470 0.000 0.000 0.287 56 S C -1.224 173.279 174.600 -0.162 0.000 1.101 56 S CA -0.651 57.524 58.200 -0.042 0.000 0.950 56 S CB 1.769 64.979 63.200 0.016 0.000 1.056 56 S HN 0.303 nan 8.310 nan 0.000 0.481 57 F N 1.247 121.183 119.950 -0.023 0.000 2.522 57 F HA 0.479 5.006 4.527 0.000 0.000 0.324 57 F C 1.762 177.561 175.800 -0.001 0.000 1.077 57 F CA -1.052 56.928 58.000 -0.034 0.000 0.944 57 F CB 2.036 40.978 39.000 -0.098 0.000 1.175 57 F HN 0.760 nan 8.300 nan 0.000 0.468 58 S N -1.001 114.822 115.700 0.204 0.000 2.447 58 S HA -0.128 4.342 4.470 0.000 0.000 0.233 58 S C 0.938 175.619 174.600 0.136 0.000 1.006 58 S CA 0.676 58.998 58.200 0.203 0.000 0.957 58 S CB -1.371 62.042 63.200 0.357 0.000 0.773 58 S HN 1.023 nan 8.310 nan 0.000 0.507 59 T N 0.819 115.371 114.554 -0.002 0.000 3.549 59 T HA -0.233 4.117 4.350 0.000 0.000 0.398 59 T C -0.005 174.659 174.700 -0.061 0.000 0.766 59 T CA 0.701 62.722 62.100 -0.131 0.000 2.007 59 T CB -3.067 65.770 68.868 -0.050 0.000 1.727 59 T HN 0.630 nan 8.240 nan 0.000 0.693 60 F N -0.157 119.831 119.950 0.063 0.000 2.435 60 F HA 0.714 5.241 4.527 -0.000 0.000 0.316 60 F C 0.756 176.584 175.800 0.048 0.000 1.220 60 F CA -0.617 57.492 58.000 0.182 0.000 1.241 60 F CB 0.488 39.579 39.000 0.153 0.000 1.234 60 F HN 0.682 nan 8.300 nan 0.000 0.569 61 E N 0.351 120.693 120.200 0.237 0.000 2.421 61 E HA 0.646 4.996 4.350 0.000 0.000 0.265 61 E C 0.483 177.123 176.600 0.066 0.000 0.990 61 E CA -0.700 55.728 56.400 0.046 0.000 0.874 61 E CB 1.127 30.765 29.700 -0.102 0.000 1.646 61 E HN 0.617 nan 8.360 nan 0.000 0.451 62 A N 1.101 123.927 122.820 0.011 0.000 1.869 62 A HA -0.268 4.052 4.320 0.000 0.000 0.218 62 A C 2.259 179.851 177.584 0.014 0.000 1.203 62 A CA 3.259 55.309 52.037 0.022 0.000 0.638 62 A CB -1.593 17.408 19.000 0.001 0.000 0.831 62 A HN 0.732 nan 8.150 nan 0.000 0.450 63 S N -1.260 114.411 115.700 -0.049 0.000 2.462 63 S HA -0.216 4.253 4.470 0.000 0.000 0.243 63 S C 1.478 176.126 174.600 0.080 0.000 1.003 63 S CA 1.536 59.721 58.200 -0.025 0.000 0.970 63 S CB -0.691 62.462 63.200 -0.078 0.000 0.762 63 S HN 0.661 nan 8.310 nan 0.000 0.510 64 H N 0.658 119.762 119.070 0.056 0.000 2.539 64 H HA 0.356 4.912 4.556 0.000 0.000 0.267 64 H C 0.234 175.561 175.328 -0.002 0.000 0.982 64 H CA -0.095 55.979 56.048 0.044 0.000 1.146 64 H CB -0.193 29.625 29.762 0.093 0.000 1.382 64 H HN 0.390 nan 8.280 nan 0.000 0.577 65 M N 1.426 121.094 119.600 0.113 0.000 2.760 65 M HA 0.299 4.779 4.480 0.000 0.000 0.314 65 M C 0.794 177.108 176.300 0.023 0.000 1.582 65 M CA 0.309 55.630 55.300 0.035 0.000 1.484 65 M CB -0.971 31.646 32.600 0.029 0.000 1.621 65 M HN 0.333 nan 8.290 nan 0.000 0.470 70 A N 3.467 126.258 122.820 -0.047 0.000 1.908 70 A HA 0.096 4.416 4.320 0.000 0.000 0.218 70 A C 2.394 179.946 177.584 -0.052 0.000 1.181 70 A CA 1.927 53.913 52.037 -0.085 0.000 0.627 70 A CB -1.015 17.935 19.000 -0.084 0.000 0.818 70 A HN 0.820 nan 8.150 nan 0.000 0.445 71 I N -1.010 119.536 120.570 -0.039 0.000 2.236 71 I HA -0.274 3.896 4.170 0.000 0.000 0.249 71 I C 2.253 178.368 176.117 -0.004 0.000 1.102 71 I CA 1.592 62.875 61.300 -0.029 0.000 1.365 71 I CB -1.768 36.207 38.000 -0.042 0.000 1.051 71 I HN 0.288 nan 8.210 nan 0.000 0.420 72 L N 0.079 121.314 121.223 0.021 0.000 2.027 72 L HA -0.179 4.161 4.340 0.000 0.000 0.206 72 L C 2.740 179.695 176.870 0.140 0.000 1.074 72 L CA 0.980 55.870 54.840 0.083 0.000 0.745 72 L CB -0.596 41.541 42.059 0.129 0.000 0.898 72 L HN 0.226 nan 8.230 nan 0.000 0.433 73 L N 0.286 121.612 121.223 0.171 0.000 2.081 73 L HA -0.272 4.068 4.340 0.000 0.000 0.212 73 L C 2.552 179.447 176.870 0.041 0.000 1.080 73 L CA 1.819 56.728 54.840 0.115 0.000 0.754 73 L CB -0.605 41.383 42.059 -0.117 0.000 0.893 73 L HN 0.165 nan 8.230 nan 0.000 0.433 74 K N -0.749 119.657 120.400 0.009 0.000 2.057 74 K HA -0.180 4.140 4.320 0.000 0.000 0.207 74 K C 1.680 178.290 176.600 0.017 0.000 1.049 74 K CA 1.755 58.041 56.287 -0.001 0.000 0.931 74 K CB -0.175 32.315 32.500 -0.016 0.000 0.714 74 K HN 0.465 nan 8.250 nan 0.000 0.440 75 D N 0.514 120.932 120.400 0.030 0.000 2.117 75 D HA -0.151 4.489 4.640 0.000 0.000 0.198 75 D C 1.869 178.202 176.300 0.054 0.000 0.982 75 D CA 1.232 55.254 54.000 0.038 0.000 0.828 75 D CB -0.175 40.649 40.800 0.040 0.000 0.967 75 D HN 0.323 nan 8.370 nan 0.000 0.464 76 A N 1.470 124.333 122.820 0.072 0.000 1.865 76 A HA -0.170 4.150 4.320 0.000 0.000 0.217 76 A C 2.455 180.079 177.584 0.067 0.000 1.191 76 A CA 1.094 53.180 52.037 0.081 0.000 0.623 76 A CB -0.984 18.080 19.000 0.106 0.000 0.826 76 A HN 0.167 nan 8.150 nan 0.000 0.444 77 L N -0.900 120.352 121.223 0.049 0.000 2.042 77 L HA -0.247 4.093 4.340 0.000 0.000 0.210 77 L C 3.135 180.041 176.870 0.061 0.000 1.076 77 L CA 1.213 56.078 54.840 0.041 0.000 0.749 77 L CB -0.546 41.521 42.059 0.013 0.000 0.893 77 L HN 0.478 nan 8.230 nan 0.000 0.432 78 A N -0.145 122.703 122.820 0.047 0.000 1.858 78 A HA -0.191 4.129 4.320 0.000 0.000 0.216 78 A C 2.526 180.162 177.584 0.087 0.000 1.190 78 A CA 1.773 53.841 52.037 0.051 0.000 0.617 78 A CB -0.915 18.101 19.000 0.027 0.000 0.827 78 A HN 0.403 nan 8.150 nan 0.000 0.443 79 A N -0.231 122.634 122.820 0.074 0.000 1.948 79 A HA 0.078 4.398 4.320 0.000 0.000 0.220 79 A C 2.473 180.115 177.584 0.096 0.000 1.177 79 A CA 2.363 54.442 52.037 0.070 0.000 0.636 79 A CB -0.976 18.064 19.000 0.066 0.000 0.815 79 A HN 1.110 nan 8.150 nan 0.000 0.449 80 A N -1.593 121.312 122.820 0.141 0.000 1.898 80 A HA -0.157 4.163 4.320 0.000 0.000 0.216 80 A C 2.151 179.862 177.584 0.213 0.000 1.181 80 A CA 1.622 53.791 52.037 0.220 0.000 0.620 80 A CB -0.845 18.250 19.000 0.158 0.000 0.819 80 A HN 0.744 nan 8.150 nan 0.000 0.442 81 H N 0.167 119.283 119.070 0.076 0.000 2.276 81 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 81 H C 2.419 177.762 175.328 0.024 0.000 1.073 81 H CA 1.829 57.908 56.048 0.052 0.000 1.311 81 H CB -0.416 29.362 29.762 0.027 0.000 1.379 81 H HN 0.374 nan 8.280 nan 0.000 0.494 82 A N 1.470 124.385 122.820 0.158 0.000 1.896 82 A HA -0.301 4.019 4.320 0.000 0.000 0.220 82 A C 2.628 180.162 177.584 -0.084 0.000 1.206 82 A CA 2.516 54.584 52.037 0.050 0.000 0.647 82 A CB -0.895 18.132 19.000 0.046 0.000 0.828 82 A HN 0.541 nan 8.150 nan 0.000 0.455 83 R N -2.440 117.979 120.500 -0.136 0.000 2.062 83 R HA -0.078 4.262 4.340 0.000 0.000 0.229 83 R C 1.519 177.514 176.300 -0.508 0.000 1.128 83 R CA 1.774 57.654 56.100 -0.366 0.000 0.960 83 R CB -0.235 29.749 30.300 -0.528 0.000 0.855 83 R HN 0.629 nan 8.270 nan 0.000 0.432 84 Y N -0.219 120.037 120.300 -0.074 0.000 2.444 84 Y HA 0.309 4.859 4.550 -0.000 0.000 0.249 84 Y C -0.096 175.727 175.900 -0.129 0.000 1.134 84 Y CA -0.492 57.559 58.100 -0.082 0.000 1.261 84 Y CB 0.578 39.002 38.460 -0.061 0.000 1.143 84 Y HN -0.139 nan 8.280 nan 0.000 0.523 85 K N 1.970 122.290 120.400 -0.133 0.000 3.903 85 K HA -0.196 4.124 4.320 0.000 0.000 0.275 85 K C -2.688 173.830 176.600 -0.137 0.000 0.825 85 K CA -0.110 56.009 56.287 -0.280 0.000 0.684 85 K CB -0.863 31.506 32.500 -0.219 0.000 1.707 85 K HN 0.294 nan 8.250 nan 0.000 0.435 86 P HA 0.016 nan 4.420 nan 0.000 0.276 86 P C 0.129 177.426 177.300 -0.006 0.000 1.252 86 P CA -0.294 62.795 63.100 -0.017 0.000 0.802 86 P CB 0.920 32.623 31.700 0.005 0.000 1.035 87 Q N -0.059 119.745 119.800 0.006 0.000 2.226 87 Q HA 0.091 4.431 4.340 0.000 0.000 0.204 87 Q C 0.522 176.542 176.000 0.032 0.000 0.975 87 Q CA 1.265 57.079 55.803 0.019 0.000 0.866 87 Q CB -0.031 28.715 28.738 0.014 0.000 0.915 87 Q HN 0.639 nan 8.270 nan 0.000 0.440 88 A N -0.558 122.279 122.820 0.029 0.000 2.608 88 A HA 0.682 5.002 4.320 0.000 0.000 0.292 88 A C -1.459 176.140 177.584 0.026 0.000 1.066 88 A CA -0.767 51.289 52.037 0.032 0.000 0.676 88 A CB 1.238 20.249 19.000 0.019 0.000 1.277 88 A HN 0.083 nan 8.150 nan 0.000 0.413 89 M N 0.280 119.895 119.600 0.025 0.000 2.658 89 M HA 0.758 5.238 4.480 0.000 0.000 0.295 89 M C -0.235 176.062 176.300 -0.005 0.000 1.248 89 M CA -0.612 54.695 55.300 0.011 0.000 0.843 89 M CB 2.527 35.146 32.600 0.032 0.000 1.749 89 M HN 1.157 nan 8.290 nan 0.000 0.464 90 A N 1.095 123.902 122.820 -0.020 0.000 2.435 90 A HA 0.897 5.217 4.320 0.000 0.000 0.304 90 A C -1.750 175.814 177.584 -0.034 0.000 1.064 90 A CA -0.760 51.263 52.037 -0.024 0.000 0.727 90 A CB 1.997 20.983 19.000 -0.024 0.000 1.284 90 A HN 0.635 nan 8.150 nan 0.000 0.415 91 V N 0.554 120.453 119.914 -0.025 0.000 2.841 91 V HA 0.932 5.052 4.120 0.000 0.000 0.310 91 V C -0.219 175.869 176.094 -0.009 0.000 1.090 91 V CA 0.518 62.803 62.300 -0.026 0.000 0.930 91 V CB 1.708 33.518 31.823 -0.022 0.000 1.014 91 V HN 2.247 nan 8.190 nan 0.000 0.425 92 A N 5.239 128.059 122.820 0.000 0.000 2.493 92 A HA 0.857 5.177 4.320 0.000 0.000 0.300 92 A C -2.116 175.513 177.584 0.075 0.000 1.152 92 A CA -0.707 51.352 52.037 0.037 0.000 0.643 92 A CB 1.270 20.298 19.000 0.047 0.000 1.316 92 A HN 0.865 nan 8.150 nan 0.000 0.469 93 L N 0.636 121.927 121.223 0.114 0.000 2.334 93 L HA 0.570 4.910 4.340 0.000 0.000 0.276 93 L C 0.405 177.371 176.870 0.159 0.000 1.014 93 L CA -0.664 54.279 54.840 0.171 0.000 0.815 93 L CB 1.935 44.106 42.059 0.186 0.000 1.268 93 L HN 0.744 nan 8.230 nan 0.000 0.428 94 T N 0.191 114.828 114.554 0.138 0.000 2.868 94 T HA 0.005 4.355 4.350 0.000 0.000 0.292 94 T C 1.376 176.189 174.700 0.189 0.000 1.028 94 T CA -0.388 61.769 62.100 0.094 0.000 1.059 94 T CB 0.897 69.745 68.868 -0.033 0.000 0.991 94 T HN 0.947 nan 8.240 nan 0.000 0.531 95 C N 1.383 120.801 119.300 0.196 0.000 2.398 95 C HA -0.133 4.327 4.460 0.000 0.000 0.279 95 C C 2.508 177.675 174.990 0.294 0.000 1.250 95 C CA 1.370 60.507 59.018 0.198 0.000 1.786 95 C CB -1.900 25.843 27.740 0.006 0.000 2.018 95 C HN 0.903 nan 8.230 nan 0.000 0.494 96 T N 1.374 116.066 114.554 0.231 0.000 2.770 96 T HA 0.121 4.471 4.350 0.000 0.000 0.263 96 T C 2.257 177.131 174.700 0.290 0.000 1.039 96 T CA 1.788 64.039 62.100 0.252 0.000 1.142 96 T CB -0.483 68.512 68.868 0.211 0.000 0.868 96 T HN 0.778 nan 8.240 nan 0.000 0.435 97 A N 1.028 124.048 122.820 0.334 0.000 2.167 97 A HA 0.042 4.362 4.320 0.000 0.000 0.214 97 A C 2.081 179.821 177.584 0.260 0.000 1.151 97 A CA 0.808 53.057 52.037 0.354 0.000 0.735 97 A CB -0.388 18.912 19.000 0.499 0.000 0.802 97 A HN 0.465 nan 8.150 nan 0.000 0.467 98 E N -0.134 120.214 120.200 0.246 0.000 2.153 98 E HA -0.127 4.223 4.350 0.000 0.000 0.194 98 E C 1.332 178.019 176.600 0.144 0.000 0.988 98 E CA 0.868 57.393 56.400 0.208 0.000 0.811 98 E CB -0.132 29.738 29.700 0.285 0.000 0.746 98 E HN 0.678 nan 8.360 nan 0.000 0.466 99 L N 0.817 122.126 121.223 0.145 0.000 2.554 99 L HA 0.017 4.357 4.340 0.000 0.000 0.226 99 L C 0.686 177.586 176.870 0.050 0.000 1.137 99 L CA -0.290 54.589 54.840 0.066 0.000 0.863 99 L CB 0.014 42.109 42.059 0.059 0.000 0.985 99 L HN 0.054 nan 8.230 nan 0.000 0.451 100 L N -0.671 120.595 121.223 0.071 0.000 2.488 100 L HA 0.150 4.490 4.340 0.000 0.000 0.249 100 L C 1.457 178.338 176.870 0.019 0.000 1.151 100 L CA 0.457 55.315 54.840 0.028 0.000 0.806 100 L CB 0.272 42.336 42.059 0.009 0.000 1.261 100 L HN -0.037 nan 8.230 nan 0.000 0.484 101 Q N -0.336 119.460 119.800 -0.007 0.000 2.212 101 Q HA 0.030 4.370 4.340 0.000 0.000 0.199 101 Q C -0.563 175.423 176.000 -0.024 0.000 0.950 101 Q CA 0.395 56.189 55.803 -0.015 0.000 0.863 101 Q CB -0.109 28.614 28.738 -0.024 0.000 0.944 101 Q HN 0.572 nan 8.270 nan 0.000 0.465 102 D N 2.325 122.700 120.400 -0.041 0.000 2.487 102 D HA 0.003 4.643 4.640 0.000 0.000 0.243 102 D C -0.243 176.004 176.300 -0.089 0.000 1.154 102 D CA 0.368 54.309 54.000 -0.098 0.000 0.876 102 D CB 0.489 41.162 40.800 -0.212 0.000 1.161 102 D HN -0.033 nan 8.370 nan 0.000 0.478 103 D N 2.534 122.887 120.400 -0.080 0.000 2.359 103 D HA 0.151 4.791 4.640 0.000 0.000 0.230 103 D C -1.584 174.674 176.300 -0.070 0.000 1.118 103 D CA -2.236 51.732 54.000 -0.054 0.000 0.844 103 D CB 1.586 42.364 40.800 -0.036 0.000 1.059 103 D HN -0.019 nan 8.370 nan 0.000 0.493 104 P HA -0.182 nan 4.420 nan 0.000 0.215 104 P C 1.190 178.466 177.300 -0.040 0.000 1.153 104 P CA 0.771 63.837 63.100 -0.057 0.000 0.853 104 P CB 0.325 32.010 31.700 -0.025 0.000 0.788 105 N N 0.418 119.102 118.700 -0.027 0.000 2.025 105 N HA -0.132 4.608 4.740 0.000 0.000 0.194 105 N C 2.163 177.657 175.510 -0.027 0.000 1.044 105 N CA 2.069 55.106 53.050 -0.022 0.000 0.851 105 N CB -0.970 37.509 38.487 -0.013 0.000 1.036 105 N HN 0.092 nan 8.380 nan 0.000 0.422 106 G N 1.770 110.552 108.800 -0.030 0.000 2.442 106 G HA2 -0.155 3.805 3.960 0.000 0.000 0.219 106 G HA3 -0.155 3.805 3.960 0.000 0.000 0.219 106 G C 1.648 176.526 174.900 -0.038 0.000 1.141 106 G CA 0.622 45.703 45.100 -0.032 0.000 0.763 106 G HN 0.305 nan 8.290 nan 0.000 0.554 107 I N 2.241 122.781 120.570 -0.049 0.000 2.252 107 I HA -0.124 4.046 4.170 0.000 0.000 0.245 107 I C 3.028 179.118 176.117 -0.046 0.000 1.102 107 I CA 1.786 63.053 61.300 -0.055 0.000 1.385 107 I CB -1.433 36.519 38.000 -0.080 0.000 1.064 107 I HN 0.349 nan 8.210 nan 0.000 0.414 108 S N 1.034 116.709 115.700 -0.042 0.000 2.414 108 S HA -0.052 4.418 4.470 0.000 0.000 0.227 108 S C 2.106 176.684 174.600 -0.036 0.000 1.022 108 S CA 0.341 58.519 58.200 -0.037 0.000 0.958 108 S CB -0.318 62.863 63.200 -0.032 0.000 0.797 108 S HN 0.382 nan 8.310 nan 0.000 0.493 109 R N 1.396 121.877 120.500 -0.033 0.000 2.090 109 R HA 0.223 4.562 4.340 0.000 0.000 0.228 109 R C 2.770 179.051 176.300 -0.031 0.000 1.110 109 R CA 0.986 57.068 56.100 -0.030 0.000 0.973 109 R CB -0.760 29.526 30.300 -0.025 0.000 0.869 109 R HN 0.517 nan 8.270 nan 0.000 0.440 110 A N 1.697 124.498 122.820 -0.032 0.000 1.869 110 A HA -0.226 4.094 4.320 0.000 0.000 0.218 110 A C 2.131 179.694 177.584 -0.035 0.000 1.203 110 A CA 1.427 53.445 52.037 -0.031 0.000 0.638 110 A CB -0.844 18.137 19.000 -0.032 0.000 0.831 110 A HN 0.321 nan 8.150 nan 0.000 0.450 111 L N -1.161 120.038 121.223 -0.040 0.000 2.127 111 L HA -0.194 4.146 4.340 0.000 0.000 0.211 111 L C 0.696 177.530 176.870 -0.060 0.000 1.089 111 L CA 1.337 56.149 54.840 -0.048 0.000 0.757 111 L CB -0.532 41.497 42.059 -0.050 0.000 0.899 111 L HN 0.693 nan 8.230 nan 0.000 0.434 112 N N 0.649 119.315 118.700 -0.057 0.000 2.586 112 N HA -0.187 4.553 4.740 0.000 0.000 0.282 112 N C -0.785 174.670 175.510 -0.091 0.000 1.171 112 N CA 0.111 53.125 53.050 -0.060 0.000 0.733 112 N CB -0.422 38.038 38.487 -0.045 0.000 0.910 112 N HN 0.091 nan 8.380 nan 0.000 0.548 113 L N 2.103 123.252 121.223 -0.125 0.000 2.439 113 L HA 0.436 4.776 4.340 0.000 0.000 0.259 113 L C -0.791 175.992 176.870 -0.145 0.000 1.129 113 L CA -1.363 53.340 54.840 -0.227 0.000 0.803 113 L CB -0.003 41.843 42.059 -0.355 0.000 1.161 113 L HN 0.315 nan 8.230 nan 0.000 0.462 114 P HA 0.059 nan 4.420 nan 0.000 0.258 114 P C -0.398 176.934 177.300 0.054 0.000 1.403 114 P CA 0.352 63.449 63.100 -0.006 0.000 0.826 114 P CB -0.002 31.725 31.700 0.044 0.000 1.414 115 V N -4.277 115.666 119.914 0.047 0.000 3.114 115 V HA 0.649 4.769 4.120 0.000 0.000 0.308 115 V C -2.980 173.133 176.094 0.032 0.000 1.168 115 V CA -3.004 59.337 62.300 0.068 0.000 1.015 115 V CB 1.540 33.441 31.823 0.130 0.000 1.050 115 V HN -0.268 nan 8.190 nan 0.000 0.433 116 P HA 0.334 nan 4.420 nan 0.000 0.269 116 P C -0.802 176.504 177.300 0.010 0.000 1.209 116 P CA 0.003 63.109 63.100 0.009 0.000 0.776 116 P CB 1.208 32.912 31.700 0.006 0.000 0.876 117 V N 3.724 123.636 119.914 -0.002 0.000 2.349 117 V HA 0.131 4.251 4.120 0.000 0.000 0.284 117 V C 0.131 176.219 176.094 -0.012 0.000 1.014 117 V CA -0.733 61.565 62.300 -0.004 0.000 0.826 117 V CB 1.873 33.690 31.823 -0.010 0.000 1.009 117 V HN 0.253 nan 8.190 nan 0.000 0.431 118 V N 8.256 128.163 119.914 -0.013 0.000 2.408 118 V HA 0.332 4.452 4.120 0.000 0.000 0.267 118 V C -1.831 174.254 176.094 -0.015 0.000 1.047 118 V CA -1.554 60.735 62.300 -0.018 0.000 0.937 118 V CB 1.262 33.071 31.823 -0.023 0.000 0.999 118 V HN 0.671 nan 8.190 nan 0.000 0.472 119 P HA 0.461 nan 4.420 nan 0.000 0.277 119 P C -1.169 176.131 177.300 0.001 0.000 1.240 119 P CA -0.381 62.715 63.100 -0.006 0.000 0.798 119 P CB 1.372 33.068 31.700 -0.006 0.000 0.979 120 L N 1.553 122.785 121.223 0.016 0.000 2.408 120 L HA 0.424 4.764 4.340 0.000 0.000 0.268 120 L C 0.392 177.299 176.870 0.062 0.000 0.986 120 L CA -0.845 54.014 54.840 0.031 0.000 0.820 120 L CB 2.123 44.201 42.059 0.032 0.000 1.303 120 L HN 0.214 nan 8.230 nan 0.000 0.411 121 E N 4.900 125.149 120.200 0.083 0.000 2.130 121 E HA 0.396 4.746 4.350 0.000 0.000 0.284 121 E C -0.957 175.754 176.600 0.185 0.000 1.018 121 E CA -0.221 56.251 56.400 0.119 0.000 0.817 121 E CB 1.754 31.525 29.700 0.119 0.000 1.078 121 E HN 0.461 nan 8.360 nan 0.000 0.396 122 L N 4.896 126.225 121.223 0.177 0.000 2.366 122 L HA 0.295 4.635 4.340 0.000 0.000 0.266 122 L C -2.304 174.670 176.870 0.173 0.000 1.010 122 L CA -2.169 52.800 54.840 0.215 0.000 0.879 122 L CB 1.433 43.611 42.059 0.199 0.000 1.228 122 L HN 0.119 nan 8.230 nan 0.000 0.439 123 P HA 0.091 nan 4.420 nan 0.000 0.256 123 P C 0.739 178.089 177.300 0.084 0.000 1.688 123 P CA 0.136 63.285 63.100 0.081 0.000 1.162 123 P CB 1.008 32.687 31.700 -0.034 0.000 1.870 124 S N 1.063 116.845 115.700 0.138 0.000 2.547 124 S HA -0.067 4.403 4.470 0.000 0.000 0.235 124 S C 0.591 175.073 174.600 -0.197 0.000 0.980 124 S CA 0.748 58.950 58.200 0.003 0.000 0.941 124 S CB -0.537 62.669 63.200 0.011 0.000 0.763 124 S HN 0.378 nan 8.310 nan 0.000 0.532 125 Y N -0.183 120.136 120.300 0.032 0.000 2.481 125 Y HA 0.319 4.869 4.550 -0.000 0.000 0.247 125 Y C 1.848 177.750 175.900 0.005 0.000 1.151 125 Y CA -0.183 57.931 58.100 0.023 0.000 1.238 125 Y CB 0.737 39.213 38.460 0.026 0.000 1.179 125 Y HN 0.192 nan 8.280 nan 0.000 0.524 126 S N -1.310 114.439 115.700 0.082 0.000 2.691 126 S HA 0.291 4.761 4.470 0.000 0.000 0.258 126 S C 0.409 174.982 174.600 -0.046 0.000 1.078 126 S CA -0.377 57.833 58.200 0.017 0.000 1.000 126 S CB 0.801 63.996 63.200 -0.008 0.000 0.942 126 S HN -0.030 nan 8.310 nan 0.000 0.521 127 R N 1.524 121.978 120.500 -0.076 0.000 2.919 127 R HA 0.727 5.067 4.340 0.000 0.000 0.260 127 R C -0.675 175.627 176.300 0.003 0.000 1.067 127 R CA -0.541 55.501 56.100 -0.098 0.000 1.003 127 R CB 0.925 31.020 30.300 -0.343 0.000 1.192 127 R HN 0.096 nan 8.270 nan 0.000 0.488 128 K N 0.101 120.542 120.400 0.068 0.000 2.246 128 K HA 0.264 4.584 4.320 0.000 0.000 0.239 128 K C 0.974 177.636 176.600 0.104 0.000 1.089 128 K CA -0.845 55.482 56.287 0.066 0.000 0.892 128 K CB 1.297 33.838 32.500 0.068 0.000 1.334 128 K HN 0.539 nan 8.250 nan 0.000 0.507 129 E N 0.879 121.108 120.200 0.047 0.000 2.095 129 E HA -0.369 3.981 4.350 0.000 0.000 0.212 129 E C 1.258 177.908 176.600 0.084 0.000 1.044 129 E CA 2.311 58.731 56.400 0.034 0.000 0.857 129 E CB -0.066 29.628 29.700 -0.009 0.000 0.764 129 E HN 0.390 nan 8.360 nan 0.000 0.462 130 N N -0.567 118.202 118.700 0.115 0.000 2.069 130 N HA -0.202 4.538 4.740 0.000 0.000 0.191 130 N C 1.532 177.119 175.510 0.129 0.000 1.031 130 N CA 1.463 54.585 53.050 0.120 0.000 0.852 130 N CB -0.672 37.900 38.487 0.142 0.000 1.018 130 N HN 0.333 nan 8.380 nan 0.000 0.423 131 Y N 1.137 121.476 120.300 0.064 0.000 2.114 131 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 131 Y C 2.372 178.309 175.900 0.061 0.000 1.165 131 Y CA 2.068 60.206 58.100 0.062 0.000 1.148 131 Y CB -0.829 37.665 38.460 0.057 0.000 0.972 131 Y HN 0.061 nan 8.280 nan 0.000 0.504 132 G N -0.131 108.767 108.800 0.163 0.000 2.513 132 G HA2 -0.372 3.588 3.960 0.000 0.000 0.219 132 G HA3 -0.372 3.588 3.960 0.000 0.000 0.219 132 G C 1.762 176.650 174.900 -0.019 0.000 1.160 132 G CA 1.436 46.583 45.100 0.078 0.000 0.767 132 G HN 0.660 nan 8.290 nan 0.000 0.571 133 A N 0.408 123.229 122.820 0.002 0.000 1.898 133 A HA 0.045 4.365 4.320 0.000 0.000 0.214 133 A C 2.086 179.681 177.584 0.019 0.000 1.183 133 A CA 2.007 54.054 52.037 0.016 0.000 0.622 133 A CB -0.484 18.533 19.000 0.027 0.000 0.824 133 A HN 0.345 nan 8.150 nan 0.000 0.444 134 D N -0.339 120.044 120.400 -0.028 0.000 2.104 134 D HA -0.196 4.444 4.640 0.000 0.000 0.194 134 D C 1.923 178.162 176.300 -0.100 0.000 0.994 134 D CA 1.726 55.711 54.000 -0.024 0.000 0.830 134 D CB -0.106 40.649 40.800 -0.075 0.000 0.959 134 D HN 0.383 nan 8.370 nan 0.000 0.452 135 E N -0.449 119.563 120.200 -0.314 0.000 2.031 135 E HA -0.121 4.229 4.350 0.000 0.000 0.193 135 E C 2.050 178.573 176.600 -0.128 0.000 0.994 135 E CA 1.867 58.071 56.400 -0.326 0.000 0.800 135 E CB -0.743 28.618 29.700 -0.565 0.000 0.752 135 E HN 0.239 nan 8.360 nan 0.000 0.447 136 T N 0.623 115.143 114.554 -0.057 0.000 2.652 136 T HA -0.150 4.199 4.350 0.000 0.000 0.267 136 T C 1.505 176.247 174.700 0.070 0.000 1.039 136 T CA 1.380 63.486 62.100 0.009 0.000 1.153 136 T CB -0.631 68.256 68.868 0.032 0.000 0.863 136 T HN 0.197 nan 8.240 nan 0.000 0.428 137 F N 2.469 122.375 119.950 -0.072 0.000 2.069 137 F HA -0.088 4.439 4.527 0.000 0.000 0.298 137 F C 2.541 178.296 175.800 -0.075 0.000 1.113 137 F CA 1.262 59.227 58.000 -0.058 0.000 1.214 137 F CB -0.508 38.469 39.000 -0.039 0.000 0.978 137 F HN -0.056 nan 8.300 nan 0.000 0.474 138 R N 0.366 120.767 120.500 -0.165 0.000 2.082 138 R HA -0.213 4.127 4.340 0.000 0.000 0.234 138 R C 2.374 178.504 176.300 -0.284 0.000 1.136 138 R CA 1.702 57.632 56.100 -0.284 0.000 0.935 138 R CB -0.937 29.251 30.300 -0.186 0.000 0.842 138 R HN 0.364 nan 8.270 nan 0.000 0.430 139 A N 1.392 124.101 122.820 -0.184 0.000 1.884 139 A HA -0.214 4.106 4.320 0.000 0.000 0.219 139 A C 2.123 179.616 177.584 -0.151 0.000 1.197 139 A CA 1.483 53.429 52.037 -0.152 0.000 0.637 139 A CB -0.735 18.213 19.000 -0.086 0.000 0.827 139 A HN 0.314 nan 8.150 nan 0.000 0.450 140 L N -0.531 120.624 121.223 -0.113 0.000 2.043 140 L HA -0.156 4.184 4.340 0.000 0.000 0.212 140 L C 2.680 179.468 176.870 -0.137 0.000 1.075 140 L CA 1.553 56.343 54.840 -0.084 0.000 0.752 140 L CB -1.205 40.852 42.059 -0.004 0.000 0.891 140 L HN 0.232 nan 8.230 nan 0.000 0.432 141 V N -0.434 119.325 119.914 -0.258 0.000 2.270 141 V HA -0.283 3.837 4.120 0.000 0.000 0.245 141 V C 2.761 178.728 176.094 -0.212 0.000 1.043 141 V CA 1.855 63.998 62.300 -0.261 0.000 1.014 141 V CB -0.534 31.034 31.823 -0.425 0.000 0.645 141 V HN 0.482 nan 8.190 nan 0.000 0.447 142 R N 0.454 120.697 120.500 -0.429 0.000 2.139 142 R HA -0.174 4.166 4.340 0.000 0.000 0.243 142 R C 1.929 178.129 176.300 -0.167 0.000 1.145 142 R CA 1.800 57.581 56.100 -0.532 0.000 0.976 142 R CB -0.356 29.570 30.300 -0.623 0.000 0.866 142 R HN 0.494 nan 8.270 nan 0.000 0.449 143 A N -0.241 122.501 122.820 -0.130 0.000 2.208 143 A HA 0.135 4.455 4.320 0.000 0.000 0.209 143 A C 1.480 179.046 177.584 -0.030 0.000 1.161 143 A CA 0.486 52.485 52.037 -0.064 0.000 0.782 143 A CB 0.219 19.184 19.000 -0.058 0.000 0.816 143 A HN 0.394 nan 8.150 nan 0.000 0.477 144 L N -2.681 118.528 121.223 -0.024 0.000 3.154 144 L HA 0.329 4.669 4.340 0.000 0.000 0.280 144 L C 0.959 177.837 176.870 0.013 0.000 1.134 144 L CA 0.115 54.953 54.840 -0.003 0.000 1.037 144 L CB 0.121 42.177 42.059 -0.006 0.000 1.571 144 L HN 0.153 nan 8.230 nan 0.000 0.576 145 A N 2.122 124.960 122.820 0.029 0.000 2.404 145 A HA 0.526 4.846 4.320 0.000 0.000 0.273 145 A C -0.035 177.575 177.584 0.043 0.000 1.144 145 A CA -0.189 51.872 52.037 0.041 0.000 0.806 145 A CB 0.032 19.072 19.000 0.065 0.000 1.080 145 A HN 0.093 nan 8.150 nan 0.000 0.509 146 V N 1.067 120.993 119.914 0.019 0.000 2.581 146 V HA 0.632 4.752 4.120 0.000 0.000 0.303 146 V C -2.767 173.325 176.094 -0.004 0.000 1.041 146 V CA -2.810 59.496 62.300 0.010 0.000 0.907 146 V CB 1.147 32.976 31.823 0.010 0.000 0.994 146 V HN 0.661 nan 8.190 nan 0.000 0.442 147 P HA 0.231 nan 4.420 nan 0.000 0.263 147 P C -0.482 176.812 177.300 -0.010 0.000 1.175 147 P CA 0.681 63.769 63.100 -0.019 0.000 0.761 147 P CB 0.211 31.898 31.700 -0.020 0.000 0.794 148 M N 0.939 120.533 119.600 -0.011 0.000 2.622 148 M HA 0.253 4.733 4.480 0.000 0.000 0.276 148 M C -0.279 176.015 176.300 -0.011 0.000 1.265 148 M CA -0.859 54.438 55.300 -0.006 0.000 0.850 148 M CB 2.604 35.205 32.600 0.002 0.000 1.720 148 M HN 0.175 nan 8.290 nan 0.000 0.465 149 E N 1.733 121.929 120.200 -0.007 0.000 2.290 149 E HA 0.145 4.495 4.350 0.000 0.000 0.277 149 E C -0.638 175.956 176.600 -0.009 0.000 1.035 149 E CA -0.298 56.095 56.400 -0.012 0.000 0.873 149 E CB 0.802 30.499 29.700 -0.005 0.000 1.029 149 E HN 0.280 nan 8.360 nan 0.000 0.419 150 R N 2.845 123.320 120.500 -0.041 0.000 2.522 150 R HA 0.019 4.359 4.340 0.000 0.000 0.284 150 R C 0.129 176.455 176.300 0.044 0.000 1.032 150 R CA 0.108 56.170 56.100 -0.063 0.000 1.049 150 R CB -0.107 30.019 30.300 -0.290 0.000 0.956 150 R HN 0.689 nan 8.270 nan 0.000 0.422 151 T N 0.939 115.587 114.554 0.157 0.000 2.939 151 T HA 0.020 4.370 4.350 0.000 0.000 0.319 151 T C -1.162 173.665 174.700 0.212 0.000 1.082 151 T CA -1.261 60.937 62.100 0.163 0.000 1.133 151 T CB 0.562 69.515 68.868 0.142 0.000 1.019 151 T HN 0.369 nan 8.240 nan 0.000 0.548 152 P HA -0.073 nan 4.420 nan 0.000 0.214 152 P C 0.539 177.903 177.300 0.106 0.000 1.163 152 P CA 1.072 64.231 63.100 0.098 0.000 0.883 152 P CB 0.096 31.829 31.700 0.055 0.000 0.788 153 E N -0.313 119.923 120.200 0.059 0.000 2.392 153 E HA 0.201 4.551 4.350 0.000 0.000 0.259 153 E C -0.267 176.264 176.600 -0.114 0.000 1.108 153 E CA -0.678 55.722 56.400 -0.000 0.000 0.916 153 E CB 0.710 30.401 29.700 -0.015 0.000 0.989 153 E HN -0.161 nan 8.360 nan 0.000 0.432 154 V N 2.252 122.033 119.914 -0.221 0.000 2.479 154 V HA 0.155 4.275 4.120 0.000 0.000 0.281 154 V C 0.341 176.225 176.094 -0.350 0.000 1.031 154 V CA -0.041 61.934 62.300 -0.542 0.000 1.038 154 V CB 0.025 31.700 31.823 -0.248 0.000 0.981 154 V HN 0.768 nan 8.190 nan 0.000 0.478 155 T N 1.514 115.809 114.554 -0.430 0.000 2.896 155 T HA 0.746 5.096 4.350 0.000 0.000 0.297 155 T C -0.461 174.125 174.700 -0.190 0.000 1.108 155 T CA -0.695 61.301 62.100 -0.173 0.000 1.004 155 T CB 1.689 70.508 68.868 -0.081 0.000 1.159 155 T HN 1.070 nan 8.240 nan 0.000 0.499 156 C N 0.595 119.719 119.300 -0.293 0.000 3.080 156 C HA 0.823 5.283 4.460 0.000 0.000 0.307 156 C C -0.575 174.239 174.990 -0.293 0.000 1.311 156 C CA -1.100 57.584 59.018 -0.557 0.000 1.533 156 C CB 0.327 27.290 27.740 -1.295 0.000 1.970 156 C HN 1.051 nan 8.230 nan 0.000 0.467 157 N N 0.176 118.722 118.700 -0.258 0.000 2.456 157 N HA 0.633 5.373 4.740 0.000 0.000 0.296 157 N C -1.092 174.371 175.510 -0.078 0.000 1.102 157 N CA -0.503 52.483 53.050 -0.106 0.000 0.924 157 N CB 1.124 39.593 38.487 -0.031 0.000 1.186 157 N HN 0.580 nan 8.380 nan 0.000 0.492 158 L N 2.680 123.887 121.223 -0.027 0.000 2.264 158 L HA 0.407 4.747 4.340 0.000 0.000 0.289 158 L C -1.083 175.809 176.870 0.037 0.000 1.044 158 L CA -0.673 54.163 54.840 -0.008 0.000 0.807 158 L CB 0.697 42.746 42.059 -0.016 0.000 1.192 158 L HN 0.295 nan 8.230 nan 0.000 0.425 159 L N 2.883 124.138 121.223 0.053 0.000 2.349 159 L HA 0.627 4.967 4.340 0.000 0.000 0.278 159 L C 0.552 177.469 176.870 0.078 0.000 0.996 159 L CA 0.119 55.036 54.840 0.127 0.000 0.825 159 L CB 1.471 43.638 42.059 0.180 0.000 1.243 159 L HN 0.772 nan 8.230 nan 0.000 0.412 160 G N 2.798 111.563 108.800 -0.060 0.000 2.192 160 G HA2 -0.087 3.873 3.960 0.000 0.000 0.193 160 G HA3 -0.087 3.873 3.960 0.000 0.000 0.193 160 G C 0.345 175.240 174.900 -0.009 0.000 0.999 160 G CA -0.154 44.907 45.100 -0.065 0.000 0.659 160 G HN 0.959 nan 8.290 nan 0.000 0.503 161 A N 1.127 123.940 122.820 -0.012 0.000 2.444 161 A HA 0.696 5.016 4.320 0.000 0.000 0.273 161 A C 0.920 178.530 177.584 0.043 0.000 1.136 161 A CA 1.461 53.514 52.037 0.027 0.000 0.799 161 A CB 0.058 19.091 19.000 0.054 0.000 1.081 161 A HN 1.720 nan 8.150 nan 0.000 0.509 162 T N -0.864 113.826 114.554 0.227 0.000 2.718 162 T HA 0.721 5.071 4.350 0.000 0.000 0.267 162 T C 1.226 175.951 174.700 0.040 0.000 0.957 162 T CA 0.048 62.173 62.100 0.042 0.000 1.025 162 T CB 1.039 69.900 68.868 -0.011 0.000 1.355 162 T HN 0.962 nan 8.240 nan 0.000 0.572 163 A N 0.200 123.049 122.820 0.049 0.000 1.826 163 A HA 0.328 4.648 4.320 0.000 0.000 0.214 163 A C 1.750 179.361 177.584 0.045 0.000 1.212 163 A CA 0.722 52.827 52.037 0.113 0.000 0.605 163 A CB -1.237 17.939 19.000 0.293 0.000 0.861 163 A HN 0.689 nan 8.150 nan 0.000 0.447 164 L N 1.306 122.505 121.223 -0.039 0.000 2.955 164 L HA 0.278 4.618 4.340 0.000 0.000 0.238 164 L C 0.791 177.647 176.870 -0.023 0.000 1.359 164 L CA -0.411 54.374 54.840 -0.093 0.000 1.214 164 L CB -0.393 41.471 42.059 -0.325 0.000 1.600 164 L HN 0.367 nan 8.230 nan 0.000 0.442 165 G N -0.604 108.018 108.800 -0.296 0.000 2.353 165 G HA2 0.202 4.162 3.960 0.000 0.000 0.284 165 G HA3 0.202 4.162 3.960 0.000 0.000 0.284 165 G C -0.706 173.822 174.900 -0.619 0.000 1.172 165 G CA -0.461 43.943 45.100 -1.160 0.000 0.854 165 G HN 0.101 nan 8.290 nan 0.000 0.485 166 F N 4.179 123.827 119.950 -0.503 0.000 2.519 166 F HA 0.227 4.754 4.527 -0.000 0.000 0.375 166 F C 1.344 177.062 175.800 -0.136 0.000 1.084 166 F CA -0.553 57.228 58.000 -0.365 0.000 1.147 166 F CB 0.305 39.165 39.000 -0.233 0.000 1.088 166 F HN 0.552 nan 8.300 nan 0.000 0.555 167 R N 3.375 123.440 120.500 -0.724 0.000 3.863 167 R HA -0.291 4.049 4.340 0.000 0.000 0.313 167 R C 0.935 177.213 176.300 -0.037 0.000 1.202 167 R CA 1.222 57.032 56.100 -0.483 0.000 0.852 167 R CB -2.875 27.039 30.300 -0.644 0.000 1.292 167 R HN 0.785 nan 8.270 nan 0.000 0.519 168 H N 0.400 119.368 119.070 -0.171 0.000 2.319 168 H HA -0.032 4.524 4.556 0.000 0.000 0.299 168 H C 2.151 177.472 175.328 -0.011 0.000 1.092 168 H CA 1.918 57.944 56.048 -0.037 0.000 1.302 168 H CB -0.084 29.604 29.762 -0.122 0.000 1.373 168 H HN 0.401 nan 8.280 nan 0.000 0.497 169 R N 0.575 121.127 120.500 0.087 0.000 2.115 169 R HA -0.170 4.170 4.340 0.000 0.000 0.239 169 R C 1.132 177.445 176.300 0.021 0.000 1.133 169 R CA 2.320 58.451 56.100 0.052 0.000 0.935 169 R CB -0.077 30.245 30.300 0.037 0.000 0.853 169 R HN 0.297 nan 8.270 nan 0.000 0.433 170 D N -0.078 120.281 120.400 -0.069 0.000 2.249 170 D HA -0.065 4.575 4.640 0.000 0.000 0.205 170 D C 1.369 177.586 176.300 -0.138 0.000 0.962 170 D CA 0.701 54.609 54.000 -0.154 0.000 0.860 170 D CB -0.241 40.284 40.800 -0.458 0.000 0.955 170 D HN 0.267 nan 8.370 nan 0.000 0.505 171 D N 0.299 120.645 120.400 -0.090 0.000 2.117 171 D HA -0.098 4.542 4.640 0.000 0.000 0.197 171 D C 2.264 178.532 176.300 -0.052 0.000 0.987 171 D CA 0.411 54.367 54.000 -0.074 0.000 0.829 171 D CB -0.178 40.618 40.800 -0.007 0.000 0.961 171 D HN 0.026 nan 8.370 nan 0.000 0.460 172 V N 1.356 121.269 119.914 -0.000 0.000 2.332 172 V HA -0.274 3.846 4.120 0.000 0.000 0.248 172 V C 2.499 178.604 176.094 0.017 0.000 1.055 172 V CA 1.896 64.198 62.300 0.004 0.000 1.038 172 V CB -0.783 31.059 31.823 0.033 0.000 0.651 172 V HN 0.198 nan 8.190 nan 0.000 0.450 173 A N -0.309 122.546 122.820 0.057 0.000 1.883 173 A HA -0.281 4.039 4.320 0.000 0.000 0.217 173 A C 2.194 179.837 177.584 0.098 0.000 1.186 173 A CA 2.230 54.331 52.037 0.107 0.000 0.624 173 A CB -0.518 18.625 19.000 0.238 0.000 0.822 173 A HN 0.567 nan 8.150 nan 0.000 0.444 174 E N -0.405 119.848 120.200 0.090 0.000 2.047 174 E HA -0.086 4.264 4.350 0.000 0.000 0.191 174 E C 1.849 178.430 176.600 -0.032 0.000 0.987 174 E CA 1.365 57.797 56.400 0.054 0.000 0.799 174 E CB -0.339 29.364 29.700 0.005 0.000 0.752 174 E HN 0.203 nan 8.360 nan 0.000 0.449 175 V N 0.289 120.160 119.914 -0.072 0.000 2.427 175 V HA -0.254 3.866 4.120 0.000 0.000 0.248 175 V C 2.224 178.310 176.094 -0.014 0.000 1.051 175 V CA 2.128 64.376 62.300 -0.087 0.000 1.048 175 V CB -0.697 31.035 31.823 -0.152 0.000 0.666 175 V HN 0.381 nan 8.190 nan 0.000 0.456 176 T N -0.226 114.325 114.554 -0.006 0.000 2.684 176 T HA -0.292 4.058 4.350 0.000 0.000 0.267 176 T C 1.920 176.627 174.700 0.011 0.000 1.036 176 T CA 2.131 64.236 62.100 0.008 0.000 1.148 176 T CB -0.227 68.646 68.868 0.009 0.000 0.863 176 T HN 0.545 nan 8.240 nan 0.000 0.436 177 K N 1.059 121.463 120.400 0.007 0.000 2.001 177 K HA -0.172 4.148 4.320 0.000 0.000 0.214 177 K C 2.199 178.799 176.600 -0.001 0.000 1.050 177 K CA 1.771 58.060 56.287 0.004 0.000 0.934 177 K CB -0.361 32.143 32.500 0.007 0.000 0.718 177 K HN 0.326 nan 8.250 nan 0.000 0.443 178 L N 0.144 121.353 121.223 -0.023 0.000 2.201 178 L HA 0.012 4.352 4.340 0.000 0.000 0.212 178 L C 2.014 178.900 176.870 0.028 0.000 1.105 178 L CA 1.332 56.153 54.840 -0.032 0.000 0.775 178 L CB -0.859 41.112 42.059 -0.146 0.000 0.913 178 L HN 0.132 nan 8.230 nan 0.000 0.440 179 L N 0.319 121.580 121.223 0.063 0.000 2.093 179 L HA -0.083 4.257 4.340 0.000 0.000 0.208 179 L C 2.862 179.757 176.870 0.043 0.000 1.085 179 L CA 1.178 56.066 54.840 0.080 0.000 0.755 179 L CB -0.771 41.350 42.059 0.104 0.000 0.904 179 L HN 0.432 nan 8.230 nan 0.000 0.435 180 A N -0.937 121.899 122.820 0.027 0.000 1.929 180 A HA -0.159 4.161 4.320 0.000 0.000 0.216 180 A C 2.235 179.828 177.584 0.016 0.000 1.176 180 A CA 1.906 53.952 52.037 0.016 0.000 0.628 180 A CB -0.792 18.214 19.000 0.010 0.000 0.816 180 A HN 0.320 nan 8.150 nan 0.000 0.444 181 T N -0.662 113.904 114.554 0.019 0.000 3.139 181 T HA 0.004 4.354 4.350 0.000 0.000 0.267 181 T C 1.123 175.836 174.700 0.022 0.000 1.164 181 T CA 1.453 63.568 62.100 0.025 0.000 1.075 181 T CB -0.317 68.574 68.868 0.038 0.000 0.904 181 T HN 0.494 nan 8.240 nan 0.000 0.540 182 M N -0.404 119.207 119.600 0.018 0.000 2.603 182 M HA 0.359 4.839 4.480 0.000 0.000 0.380 182 M C 1.223 177.526 176.300 0.004 0.000 1.158 182 M CA 0.154 55.459 55.300 0.009 0.000 0.921 182 M CB 0.434 33.035 32.600 0.003 0.000 1.417 182 M HN 0.282 nan 8.290 nan 0.000 0.523 183 G N 1.515 110.319 108.800 0.006 0.000 2.267 183 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 183 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 183 G C -0.045 174.855 174.900 0.000 0.000 0.998 183 G CA 0.313 45.413 45.100 0.000 0.000 0.620 183 G HN 0.450 nan 8.290 nan 0.000 0.529 184 I N 1.324 121.904 120.570 0.016 0.000 2.416 184 I HA 0.496 4.666 4.170 0.000 0.000 0.288 184 I C 0.406 176.526 176.117 0.006 0.000 1.051 184 I CA -0.289 61.027 61.300 0.026 0.000 1.375 184 I CB 1.298 39.359 38.000 0.101 0.000 1.407 184 I HN -0.101 nan 8.210 nan 0.000 0.516 185 K N 4.646 125.034 120.400 -0.020 0.000 2.123 185 K HA 0.519 4.839 4.320 0.000 0.000 0.259 185 K C -0.967 175.609 176.600 -0.039 0.000 0.960 185 K CA -0.706 55.568 56.287 -0.022 0.000 0.872 185 K CB 1.603 34.090 32.500 -0.022 0.000 1.079 185 K HN 0.267 nan 8.250 nan 0.000 0.440 186 V N 4.450 124.345 119.914 -0.031 0.000 2.470 186 V HA 0.032 4.152 4.120 0.000 0.000 0.276 186 V C 1.698 177.770 176.094 -0.036 0.000 1.040 186 V CA -0.133 62.141 62.300 -0.043 0.000 1.008 186 V CB 0.661 32.468 31.823 -0.026 0.000 0.990 186 V HN 0.789 nan 8.190 nan 0.000 0.477 187 N N 3.726 122.397 118.700 -0.049 0.000 2.054 187 N HA -0.070 4.670 4.740 0.000 0.000 0.193 187 N C 0.446 175.951 175.510 -0.008 0.000 1.066 187 N CA 1.646 54.681 53.050 -0.024 0.000 0.853 187 N CB 0.436 38.909 38.487 -0.025 0.000 1.048 187 N HN 0.517 nan 8.380 nan 0.000 0.431 188 V N -0.260 119.651 119.914 -0.005 0.000 2.925 188 V HA 0.469 4.589 4.120 0.000 0.000 0.311 188 V C -1.248 174.857 176.094 0.018 0.000 1.104 188 V CA -0.942 61.366 62.300 0.013 0.000 0.954 188 V CB 1.463 33.303 31.823 0.029 0.000 1.022 188 V HN 0.439 nan 8.190 nan 0.000 0.427 189 C N 6.203 125.518 119.300 0.024 0.000 2.298 189 C HA 0.964 5.424 4.460 0.000 0.000 0.323 189 C C 0.252 175.263 174.990 0.036 0.000 1.284 189 C CA 0.491 59.523 59.018 0.025 0.000 1.577 189 C CB -0.331 27.416 27.740 0.012 0.000 2.249 189 C HN 1.651 nan 8.230 nan 0.000 0.497 190 A N 7.198 130.047 122.820 0.049 0.000 2.475 190 A HA 0.866 5.186 4.320 0.000 0.000 0.301 190 A C -2.334 175.063 177.584 -0.312 0.000 1.059 190 A CA -1.023 51.036 52.037 0.036 0.000 0.710 190 A CB 1.614 20.799 19.000 0.308 0.000 1.288 190 A HN 0.588 nan 8.150 nan 0.000 0.408 191 P HA 0.036 nan 4.420 nan 0.000 0.236 191 P C 0.389 177.631 177.300 -0.096 0.000 1.177 191 P CA 0.218 63.172 63.100 -0.243 0.000 0.773 191 P CB -0.037 31.475 31.700 -0.313 0.000 0.878 192 L N 1.000 122.172 121.223 -0.085 0.000 2.565 192 L HA 0.346 4.686 4.340 0.000 0.000 0.275 192 L C 1.348 178.219 176.870 0.002 0.000 1.137 192 L CA 1.303 56.133 54.840 -0.017 0.000 0.915 192 L CB -1.095 40.977 42.059 0.021 0.000 1.232 192 L HN 0.352 nan 8.230 nan 0.000 0.473 193 G N 3.008 111.811 108.800 0.005 0.000 2.234 193 G HA2 -0.192 3.768 3.960 0.000 0.000 0.235 193 G HA3 -0.192 3.768 3.960 0.000 0.000 0.235 193 G C 0.432 175.340 174.900 0.013 0.000 0.997 193 G CA 0.070 45.177 45.100 0.011 0.000 0.623 193 G HN 1.160 nan 8.290 nan 0.000 0.514 194 A N 0.478 123.309 122.820 0.018 0.000 2.371 194 A HA 0.769 5.089 4.320 0.000 0.000 0.257 194 A C 0.806 178.405 177.584 0.026 0.000 1.089 194 A CA 1.018 53.074 52.037 0.032 0.000 0.794 194 A CB 0.612 19.648 19.000 0.061 0.000 1.029 194 A HN 1.936 nan 8.150 nan 0.000 0.488 195 S N 1.743 117.459 115.700 0.025 0.000 2.690 195 S HA 0.583 5.053 4.470 0.000 0.000 0.291 195 S C -2.193 172.425 174.600 0.029 0.000 1.138 195 S CA -1.279 56.932 58.200 0.020 0.000 1.013 195 S CB 1.291 64.499 63.200 0.013 0.000 1.053 195 S HN 0.354 nan 8.310 nan 0.000 0.539 196 P HA -0.106 nan 4.420 nan 0.000 0.216 196 P C 0.572 177.886 177.300 0.024 0.000 1.150 196 P CA 1.307 64.422 63.100 0.025 0.000 0.843 196 P CB -0.058 31.653 31.700 0.018 0.000 0.787 197 D N -0.829 119.584 120.400 0.020 0.000 2.144 197 D HA -0.152 4.488 4.640 0.000 0.000 0.199 197 D C 1.592 177.905 176.300 0.022 0.000 0.984 197 D CA 1.056 55.068 54.000 0.019 0.000 0.834 197 D CB -0.817 39.993 40.800 0.016 0.000 0.955 197 D HN 0.168 nan 8.370 nan 0.000 0.465 198 D N 0.022 120.438 120.400 0.026 0.000 2.123 198 D HA -0.123 4.517 4.640 0.000 0.000 0.196 198 D C 2.152 178.474 176.300 0.037 0.000 0.992 198 D CA 0.389 54.407 54.000 0.030 0.000 0.833 198 D CB -0.160 40.660 40.800 0.034 0.000 0.954 198 D HN 0.120 nan 8.370 nan 0.000 0.455 199 L N 0.988 122.236 121.223 0.043 0.000 2.079 199 L HA -0.129 4.211 4.340 0.000 0.000 0.210 199 L C 2.383 179.267 176.870 0.024 0.000 1.081 199 L CA 1.405 56.270 54.840 0.041 0.000 0.752 199 L CB -0.437 41.647 42.059 0.042 0.000 0.896 199 L HN -0.035 nan 8.230 nan 0.000 0.433 200 R N -0.593 119.919 120.500 0.020 0.000 2.152 200 R HA -0.125 4.215 4.340 0.000 0.000 0.232 200 R C 1.505 177.815 176.300 0.016 0.000 1.117 200 R CA 0.864 56.973 56.100 0.016 0.000 0.981 200 R CB -0.218 30.090 30.300 0.015 0.000 0.870 200 R HN 0.318 nan 8.270 nan 0.000 0.451 201 K N 0.711 121.123 120.400 0.019 0.000 2.437 201 K HA 0.112 4.432 4.320 0.000 0.000 0.198 201 K C 1.405 178.017 176.600 0.020 0.000 1.024 201 K CA -0.070 56.228 56.287 0.019 0.000 1.148 201 K CB 0.279 32.791 32.500 0.019 0.000 0.860 201 K HN 0.136 nan 8.250 nan 0.000 0.515 202 L N -0.317 120.917 121.223 0.020 0.000 2.093 202 L HA -0.096 4.244 4.340 0.000 0.000 0.208 202 L C 2.387 179.267 176.870 0.015 0.000 1.085 202 L CA 1.266 56.117 54.840 0.019 0.000 0.755 202 L CB -0.614 41.455 42.059 0.017 0.000 0.904 202 L HN 0.354 nan 8.230 nan 0.000 0.435 203 G N 0.292 109.099 108.800 0.010 0.000 2.485 203 G HA2 -0.302 3.658 3.960 0.000 0.000 0.221 203 G HA3 -0.302 3.658 3.960 0.000 0.000 0.221 203 G C 1.377 176.285 174.900 0.014 0.000 1.115 203 G CA 0.914 46.017 45.100 0.005 0.000 0.751 203 G HN 0.652 nan 8.290 nan 0.000 0.567 204 Q N -0.163 119.651 119.800 0.025 0.000 2.444 204 Q HA 0.544 4.884 4.340 0.000 0.000 0.206 204 Q C 1.058 177.110 176.000 0.087 0.000 0.948 204 Q CA 0.288 56.114 55.803 0.039 0.000 0.946 204 Q CB 0.096 28.857 28.738 0.038 0.000 1.027 204 Q HN 0.321 nan 8.270 nan 0.000 0.513 205 A N 0.705 123.574 122.820 0.081 0.000 2.340 205 A HA 0.276 4.596 4.320 0.000 0.000 0.268 205 A C -0.319 177.390 177.584 0.208 0.000 1.100 205 A CA -0.529 51.584 52.037 0.127 0.000 0.803 205 A CB 0.404 19.410 19.000 0.011 0.000 1.043 205 A HN 0.317 nan 8.150 nan 0.000 0.488 206 H N 0.624 119.734 119.070 0.066 0.000 2.357 206 H HA 0.155 4.711 4.556 -0.000 0.000 0.301 206 H C 0.251 175.743 175.328 0.273 0.000 1.082 206 H CA 2.204 58.354 56.048 0.171 0.000 1.342 206 H CB -0.228 29.688 29.762 0.256 0.000 1.389 206 H HN 0.681 nan 8.280 nan 0.000 0.511 207 F N -2.317 117.733 119.950 0.167 0.000 2.745 207 F HA 0.540 5.067 4.527 0.000 0.000 0.316 207 F C -1.373 174.500 175.800 0.121 0.000 1.155 207 F CA -1.463 56.609 58.000 0.120 0.000 0.937 207 F CB 1.428 40.483 39.000 0.092 0.000 1.361 207 F HN -0.330 nan 8.300 nan 0.000 0.472 208 N N 1.051 119.836 118.700 0.141 0.000 2.342 208 N HA 0.440 5.180 4.740 0.000 0.000 0.293 208 N C -1.436 174.200 175.510 0.209 0.000 1.026 208 N CA -0.538 52.546 53.050 0.057 0.000 0.857 208 N CB 2.658 41.236 38.487 0.152 0.000 1.256 208 N HN 0.516 nan 8.380 nan 0.000 0.484 209 V N 2.776 122.742 119.914 0.087 0.000 2.389 209 V HA 0.161 4.281 4.120 0.000 0.000 0.264 209 V C 0.704 176.884 176.094 0.143 0.000 1.049 209 V CA -0.532 61.899 62.300 0.218 0.000 0.932 209 V CB 0.865 32.791 31.823 0.172 0.000 1.011 209 V HN 0.468 nan 8.190 nan 0.000 0.475 210 L N 6.646 127.990 121.223 0.200 0.000 2.282 210 L HA 0.312 4.652 4.340 0.000 0.000 0.287 210 L C 0.970 177.832 176.870 -0.014 0.000 1.075 210 L CA -0.025 54.886 54.840 0.118 0.000 0.839 210 L CB 1.080 43.264 42.059 0.207 0.000 1.219 210 L HN 0.768 nan 8.230 nan 0.000 0.434 211 M N 4.463 123.978 119.600 -0.142 0.000 2.160 211 M HA -0.077 4.403 4.480 0.000 0.000 0.264 211 M C -0.388 175.541 176.300 -0.618 0.000 1.073 211 M CA 1.744 56.755 55.300 -0.481 0.000 1.142 211 M CB 0.069 32.290 32.600 -0.631 0.000 1.358 211 M HN 0.428 nan 8.290 nan 0.000 0.422 212 Y N -1.241 119.023 120.300 -0.060 0.000 2.646 212 Y HA 0.294 4.844 4.550 0.000 0.000 0.334 212 Y C -1.961 173.962 175.900 0.039 0.000 1.004 212 Y CA -2.323 55.772 58.100 -0.010 0.000 1.301 212 Y CB 0.141 38.593 38.460 -0.013 0.000 1.093 212 Y HN -0.017 nan 8.280 nan 0.000 0.530 213 P HA -0.293 nan 4.420 nan 0.000 0.217 213 P C 1.319 178.700 177.300 0.134 0.000 1.158 213 P CA 2.061 65.237 63.100 0.128 0.000 0.887 213 P CB 0.387 32.155 31.700 0.113 0.000 0.792 214 E N -1.048 119.245 120.200 0.155 0.000 2.347 214 E HA -0.091 4.259 4.350 0.000 0.000 0.196 214 E C 1.003 177.678 176.600 0.126 0.000 1.008 214 E CA 1.686 58.165 56.400 0.132 0.000 0.852 214 E CB -1.208 28.565 29.700 0.123 0.000 0.783 214 E HN 0.363 nan 8.360 nan 0.000 0.505 215 T N -3.776 110.867 114.554 0.147 0.000 3.091 215 T HA 0.477 4.827 4.350 0.000 0.000 0.277 215 T C 1.182 175.967 174.700 0.142 0.000 0.996 215 T CA 0.068 62.236 62.100 0.114 0.000 0.897 215 T CB 0.784 69.701 68.868 0.082 0.000 1.109 215 T HN 0.199 nan 8.240 nan 0.000 0.534 216 G N 0.298 109.202 108.800 0.174 0.000 3.531 216 G HA2 0.192 4.152 3.960 0.000 0.000 0.212 216 G HA3 0.192 4.152 3.960 0.000 0.000 0.212 216 G C 0.847 175.815 174.900 0.113 0.000 1.146 216 G CA 0.009 45.261 45.100 0.254 0.000 0.916 216 G HN 0.376 nan 8.290 nan 0.000 0.637 217 E N 1.076 121.301 120.200 0.042 0.000 2.023 217 E HA -0.140 4.210 4.350 0.000 0.000 0.196 217 E C 2.490 179.014 176.600 -0.126 0.000 1.003 217 E CA 1.409 57.768 56.400 -0.069 0.000 0.809 217 E CB 0.022 29.730 29.700 0.014 0.000 0.755 217 E HN 0.289 nan 8.360 nan 0.000 0.449 218 S N 0.433 116.104 115.700 -0.048 0.000 2.380 218 S HA -0.301 4.169 4.470 0.000 0.000 0.229 218 S C 2.038 176.573 174.600 -0.108 0.000 1.050 218 S CA 1.601 59.764 58.200 -0.061 0.000 1.100 218 S CB -0.471 62.693 63.200 -0.060 0.000 0.984 218 S HN 0.502 nan 8.310 nan 0.000 0.434 219 A N 0.864 123.598 122.820 -0.144 0.000 2.067 219 A HA 0.220 4.540 4.320 0.000 0.000 0.219 219 A C 2.247 179.715 177.584 -0.194 0.000 1.158 219 A CA 1.576 53.461 52.037 -0.254 0.000 0.661 219 A CB -0.789 17.817 19.000 -0.656 0.000 0.801 219 A HN 0.540 nan 8.150 nan 0.000 0.452 220 A N 0.019 122.687 122.820 -0.254 0.000 1.929 220 A HA -0.075 4.245 4.320 0.000 0.000 0.216 220 A C 2.226 179.551 177.584 -0.432 0.000 1.176 220 A CA 1.237 53.011 52.037 -0.438 0.000 0.628 220 A CB -0.342 18.136 19.000 -0.871 0.000 0.816 220 A HN 0.552 nan 8.150 nan 0.000 0.444 221 R N -1.488 118.810 120.500 -0.336 0.000 2.066 221 R HA -0.124 4.216 4.340 0.000 0.000 0.232 221 R C 2.269 178.574 176.300 0.009 0.000 1.131 221 R CA 1.545 57.602 56.100 -0.071 0.000 0.955 221 R CB -0.663 29.637 30.300 -0.001 0.000 0.851 221 R HN 0.748 nan 8.270 nan 0.000 0.432 222 H N 1.266 120.282 119.070 -0.089 0.000 2.289 222 H HA -0.116 4.440 4.556 0.000 0.000 0.294 222 H C 1.854 177.153 175.328 -0.048 0.000 1.095 222 H CA 1.874 57.880 56.048 -0.069 0.000 1.256 222 H CB -0.290 29.408 29.762 -0.108 0.000 1.359 222 H HN 0.067 nan 8.280 nan 0.000 0.487 223 L N -0.028 121.135 121.223 -0.099 0.000 2.265 223 L HA -0.139 4.201 4.340 0.000 0.000 0.215 223 L C 2.552 179.394 176.870 -0.047 0.000 1.117 223 L CA 1.577 56.353 54.840 -0.107 0.000 0.782 223 L CB -0.421 41.615 42.059 -0.039 0.000 0.914 223 L HN 0.513 nan 8.230 nan 0.000 0.441 224 E N 0.584 120.797 120.200 0.022 0.000 2.046 224 E HA -0.209 4.141 4.350 0.000 0.000 0.190 224 E C 2.369 178.981 176.600 0.020 0.000 0.982 224 E CA 0.918 57.377 56.400 0.098 0.000 0.800 224 E CB 0.155 30.001 29.700 0.244 0.000 0.756 224 E HN 0.464 nan 8.360 nan 0.000 0.449 225 R N 0.191 120.677 120.500 -0.024 0.000 2.062 225 R HA 0.087 4.427 4.340 0.000 0.000 0.226 225 R C 2.228 178.461 176.300 -0.112 0.000 1.125 225 R CA 1.136 57.207 56.100 -0.048 0.000 0.966 225 R CB -0.461 29.826 30.300 -0.022 0.000 0.861 225 R HN 0.069 nan 8.270 nan 0.000 0.433 226 A N 0.457 123.127 122.820 -0.249 0.000 2.015 226 A HA -0.029 4.291 4.320 0.000 0.000 0.219 226 A C 1.761 179.246 177.584 -0.166 0.000 1.163 226 A CA 1.174 53.036 52.037 -0.291 0.000 0.646 226 A CB -0.232 18.367 19.000 -0.668 0.000 0.806 226 A HN 0.558 nan 8.150 nan 0.000 0.448 227 C N -1.107 118.117 119.300 -0.126 0.000 3.525 227 C HA 0.320 4.780 4.460 0.000 0.000 0.289 227 C C 0.348 175.324 174.990 -0.024 0.000 1.496 227 C CA -0.374 58.606 59.018 -0.063 0.000 1.804 227 C CB -0.486 27.224 27.740 -0.051 0.000 2.708 227 C HN 0.603 nan 8.230 nan 0.000 0.642 228 K N 0.486 120.875 120.400 -0.018 0.000 3.088 228 K HA -0.235 4.085 4.320 0.000 0.000 0.273 228 K C -0.296 176.327 176.600 0.038 0.000 1.111 228 K CA 0.850 57.140 56.287 0.005 0.000 0.803 228 K CB -1.663 30.832 32.500 -0.008 0.000 1.226 228 K HN 0.669 nan 8.250 nan 0.000 0.485 229 Q N 1.029 120.868 119.800 0.065 0.000 2.331 229 Q HA 0.237 4.577 4.340 0.000 0.000 0.257 229 Q C -2.163 173.952 176.000 0.191 0.000 0.957 229 Q CA -1.888 53.990 55.803 0.125 0.000 0.923 229 Q CB 1.425 30.231 28.738 0.114 0.000 1.212 229 Q HN 0.034 nan 8.270 nan 0.000 0.443 230 P HA 0.102 nan 4.420 nan 0.000 0.274 230 P C -1.135 176.346 177.300 0.303 0.000 1.231 230 P CA -0.154 63.043 63.100 0.162 0.000 0.790 230 P CB 0.457 32.191 31.700 0.057 0.000 0.951 231 F N -1.702 118.325 119.950 0.129 0.000 2.565 231 F HA 0.564 5.091 4.527 0.000 0.000 0.313 231 F C -0.048 175.841 175.800 0.148 0.000 1.091 231 F CA -1.144 56.955 58.000 0.165 0.000 0.915 231 F CB 0.662 39.736 39.000 0.124 0.000 1.208 231 F HN 0.212 nan 8.300 nan 0.000 0.453 232 T N -0.021 114.721 114.554 0.313 0.000 2.888 232 T HA 0.212 4.562 4.350 0.000 0.000 0.301 232 T C 0.446 175.256 174.700 0.183 0.000 1.001 232 T CA -0.523 61.701 62.100 0.205 0.000 1.147 232 T CB 1.231 70.327 68.868 0.379 0.000 0.931 232 T HN 0.827 nan 8.240 nan 0.000 0.541 233 K N 1.738 122.173 120.400 0.057 0.000 2.284 233 K HA 0.342 4.662 4.320 0.000 0.000 0.198 233 K C 0.482 177.143 176.600 0.101 0.000 1.048 233 K CA 0.305 56.631 56.287 0.065 0.000 0.987 233 K CB 0.167 32.650 32.500 -0.029 0.000 0.800 233 K HN 0.690 nan 8.250 nan 0.000 0.486 234 I N 1.772 122.419 120.570 0.128 0.000 2.371 234 I HA 0.085 4.255 4.170 0.000 0.000 0.290 234 I C -0.477 175.701 176.117 0.102 0.000 1.028 234 I CA -0.818 60.556 61.300 0.124 0.000 1.345 234 I CB 1.305 39.392 38.000 0.145 0.000 1.407 234 I HN -0.277 nan 8.210 nan 0.000 0.501 235 V N 8.423 128.320 119.914 -0.028 0.000 2.432 235 V HA 0.232 4.352 4.120 0.000 0.000 0.275 235 V C -2.067 173.881 176.094 -0.244 0.000 1.043 235 V CA -1.527 60.656 62.300 -0.195 0.000 0.925 235 V CB 0.977 32.679 31.823 -0.202 0.000 0.985 235 V HN 0.612 nan 8.190 nan 0.000 0.466 236 P HA 0.413 nan 4.420 nan 0.000 0.238 236 P C -0.604 176.543 177.300 -0.255 0.000 1.794 236 P CA 0.150 63.038 63.100 -0.352 0.000 1.088 236 P CB -0.195 31.117 31.700 -0.646 0.000 1.923 237 I N 1.580 122.051 120.570 -0.164 0.000 2.410 237 I HA 0.644 4.814 4.170 0.000 0.000 0.286 237 I C 0.473 176.564 176.117 -0.042 0.000 1.009 237 I CA -0.274 60.957 61.300 -0.114 0.000 1.111 237 I CB 1.649 39.571 38.000 -0.130 0.000 1.262 237 I HN 0.356 nan 8.210 nan 0.000 0.443 238 G N 3.623 112.405 108.800 -0.030 0.000 2.788 238 G HA2 -0.103 3.857 3.960 0.000 0.000 0.686 238 G HA3 -0.103 3.857 3.960 0.000 0.000 0.686 238 G C 0.129 175.058 174.900 0.048 0.000 1.147 238 G CA -0.628 44.476 45.100 0.007 0.000 0.755 238 G HN 0.385 nan 8.290 nan 0.000 0.634 239 V N 2.443 122.403 119.914 0.078 0.000 2.287 239 V HA -0.112 4.008 4.120 0.000 0.000 0.248 239 V C 3.217 179.394 176.094 0.138 0.000 1.053 239 V CA 3.537 65.927 62.300 0.150 0.000 1.027 239 V CB -1.202 30.681 31.823 0.099 0.000 0.646 239 V HN 1.541 nan 8.190 nan 0.000 0.447 240 G N -0.489 108.366 108.800 0.091 0.000 2.459 240 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 240 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 240 G C 1.772 176.722 174.900 0.084 0.000 1.183 240 G CA 1.131 46.280 45.100 0.081 0.000 0.776 240 G HN 0.640 nan 8.290 nan 0.000 0.552 241 A N 0.106 122.969 122.820 0.072 0.000 1.972 241 A HA -0.003 4.317 4.320 0.000 0.000 0.219 241 A C 2.525 180.163 177.584 0.090 0.000 1.169 241 A CA 2.457 54.533 52.037 0.066 0.000 0.635 241 A CB -0.841 18.181 19.000 0.036 0.000 0.810 241 A HN 0.332 nan 8.150 nan 0.000 0.446 242 T N -0.283 114.319 114.554 0.080 0.000 2.777 242 T HA -0.121 4.229 4.350 0.000 0.000 0.266 242 T C 2.079 176.885 174.700 0.176 0.000 1.040 242 T CA 1.183 63.341 62.100 0.096 0.000 1.141 242 T CB -0.225 68.649 68.868 0.010 0.000 0.868 242 T HN 0.429 nan 8.240 nan 0.000 0.444 243 R N 1.456 122.055 120.500 0.165 0.000 2.103 243 R HA -0.119 4.221 4.340 0.000 0.000 0.234 243 R C 2.164 178.521 176.300 0.094 0.000 1.132 243 R CA 1.811 57.995 56.100 0.140 0.000 0.925 243 R CB -0.897 29.476 30.300 0.121 0.000 0.842 243 R HN 0.422 nan 8.270 nan 0.000 0.430 244 D N 0.338 120.790 120.400 0.086 0.000 2.158 244 D HA -0.191 4.449 4.640 0.000 0.000 0.197 244 D C 1.663 177.999 176.300 0.061 0.000 0.995 244 D CA 0.960 54.994 54.000 0.056 0.000 0.846 244 D CB -0.493 40.340 40.800 0.054 0.000 0.941 244 D HN 0.150 nan 8.370 nan 0.000 0.456 245 F N 1.477 121.414 119.950 -0.021 0.000 2.069 245 F HA -0.193 4.334 4.527 0.000 0.000 0.298 245 F C 2.126 177.907 175.800 -0.032 0.000 1.113 245 F CA 1.305 59.287 58.000 -0.029 0.000 1.214 245 F CB -0.496 38.480 39.000 -0.041 0.000 0.978 245 F HN -0.106 nan 8.300 nan 0.000 0.474 246 L N 0.129 121.255 121.223 -0.162 0.000 2.042 246 L HA -0.223 4.117 4.340 0.000 0.000 0.210 246 L C 2.861 179.590 176.870 -0.235 0.000 1.076 246 L CA 1.239 55.923 54.840 -0.260 0.000 0.749 246 L CB -1.284 40.746 42.059 -0.048 0.000 0.893 246 L HN 0.317 nan 8.230 nan 0.000 0.432 247 A N -0.154 122.586 122.820 -0.133 0.000 1.883 247 A HA -0.295 4.025 4.320 0.000 0.000 0.217 247 A C 2.269 179.751 177.584 -0.170 0.000 1.186 247 A CA 2.048 54.016 52.037 -0.116 0.000 0.624 247 A CB -0.617 18.346 19.000 -0.062 0.000 0.822 247 A HN 0.497 nan 8.150 nan 0.000 0.444 248 E N -0.303 119.780 120.200 -0.196 0.000 2.118 248 E HA -0.154 4.196 4.350 0.000 0.000 0.195 248 E C 1.828 178.234 176.600 -0.323 0.000 0.992 248 E CA 1.544 57.814 56.400 -0.217 0.000 0.804 248 E CB -0.132 29.469 29.700 -0.165 0.000 0.741 248 E HN 0.351 nan 8.360 nan 0.000 0.458 249 V N 0.251 119.888 119.914 -0.462 0.000 2.358 249 V HA -0.215 3.905 4.120 0.000 0.000 0.246 249 V C 2.425 178.275 176.094 -0.408 0.000 1.047 249 V CA 1.661 63.638 62.300 -0.538 0.000 1.035 249 V CB -0.509 30.961 31.823 -0.588 0.000 0.658 249 V HN 0.277 nan 8.190 nan 0.000 0.452 250 S N -0.116 115.414 115.700 -0.284 0.000 2.359 250 S HA -0.324 4.146 4.470 0.000 0.000 0.223 250 S C 2.127 176.614 174.600 -0.189 0.000 1.039 250 S CA 2.440 60.522 58.200 -0.198 0.000 1.042 250 S CB -0.289 62.827 63.200 -0.139 0.000 0.915 250 S HN 0.556 nan 8.310 nan 0.000 0.439 251 K N 1.107 121.398 120.400 -0.182 0.000 2.074 251 K HA -0.027 4.293 4.320 0.000 0.000 0.209 251 K C 1.848 178.339 176.600 -0.182 0.000 1.048 251 K CA 1.843 58.037 56.287 -0.154 0.000 0.926 251 K CB -0.586 31.833 32.500 -0.136 0.000 0.713 251 K HN 0.521 nan 8.250 nan 0.000 0.444 252 I N 0.167 120.576 120.570 -0.267 0.000 2.252 252 I HA -0.243 3.927 4.170 0.000 0.000 0.245 252 I C 2.117 178.068 176.117 -0.277 0.000 1.102 252 I CA 1.816 62.930 61.300 -0.311 0.000 1.385 252 I CB -0.519 37.169 38.000 -0.520 0.000 1.064 252 I HN 0.443 nan 8.210 nan 0.000 0.414 253 T N -2.990 111.380 114.554 -0.308 0.000 3.040 253 T HA 0.287 4.637 4.350 0.000 0.000 0.252 253 T C 1.668 176.310 174.700 -0.098 0.000 1.064 253 T CA 0.639 62.626 62.100 -0.188 0.000 1.110 253 T CB 0.691 69.435 68.868 -0.207 0.000 0.921 253 T HN 0.486 nan 8.240 nan 0.000 0.480 254 G N 1.439 110.172 108.800 -0.111 0.000 2.225 254 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 254 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 254 G C 0.014 174.875 174.900 -0.065 0.000 0.988 254 G CA 0.127 45.183 45.100 -0.073 0.000 0.625 254 G HN 0.632 nan 8.290 nan 0.000 0.527 255 L N 2.760 123.938 121.223 -0.076 0.000 2.439 255 L HA 0.374 4.714 4.340 0.000 0.000 0.269 255 L C -1.315 175.518 176.870 -0.062 0.000 1.179 255 L CA -1.699 53.105 54.840 -0.059 0.000 0.828 255 L CB 0.485 42.509 42.059 -0.058 0.000 1.106 255 L HN 0.042 nan 8.230 nan 0.000 0.467 256 P HA 0.040 nan 4.420 nan 0.000 0.278 256 P C -0.575 176.703 177.300 -0.037 0.000 1.238 256 P CA -0.308 62.768 63.100 -0.039 0.000 0.794 256 P CB 1.351 33.036 31.700 -0.025 0.000 0.955 257 V N 3.977 123.869 119.914 -0.036 0.000 2.479 257 V HA 0.149 4.269 4.120 0.000 0.000 0.281 257 V C -0.574 175.521 176.094 0.002 0.000 1.031 257 V CA 0.224 62.508 62.300 -0.025 0.000 1.038 257 V CB 0.047 31.854 31.823 -0.026 0.000 0.981 257 V HN 0.223 nan 8.190 nan 0.000 0.478 258 V N 6.332 126.254 119.914 0.015 0.000 2.525 258 V HA 0.591 4.711 4.120 0.000 0.000 0.299 258 V C 0.025 176.160 176.094 0.069 0.000 1.034 258 V CA -0.073 62.247 62.300 0.033 0.000 0.863 258 V CB 2.171 34.006 31.823 0.021 0.000 0.999 258 V HN 1.059 nan 8.190 nan 0.000 0.423 259 T N -0.309 114.307 114.554 0.103 0.000 2.841 259 T HA 0.509 4.859 4.350 0.000 0.000 0.283 259 T C -0.883 173.921 174.700 0.174 0.000 1.000 259 T CA -0.675 61.545 62.100 0.199 0.000 0.977 259 T CB 1.974 71.030 68.868 0.314 0.000 0.979 259 T HN 0.520 nan 8.240 nan 0.000 0.446 260 D N 2.045 122.583 120.400 0.230 0.000 2.456 260 D HA 0.174 4.814 4.640 0.000 0.000 0.219 260 D C 0.518 176.920 176.300 0.170 0.000 1.126 260 D CA -0.449 53.646 54.000 0.159 0.000 0.890 260 D CB 0.702 41.574 40.800 0.120 0.000 1.025 260 D HN 0.700 nan 8.370 nan 0.000 0.511 261 E N 1.174 121.371 120.200 -0.006 0.000 2.419 261 E HA -0.007 4.343 4.350 0.000 0.000 0.190 261 E C 1.352 177.868 176.600 -0.140 0.000 1.040 261 E CA -0.029 56.233 56.400 -0.230 0.000 0.900 261 E CB 0.281 29.779 29.700 -0.336 0.000 1.054 261 E HN 0.379 nan 8.360 nan 0.000 0.462 262 S N -0.183 115.488 115.700 -0.047 0.000 2.547 262 S HA -0.074 4.396 4.470 0.000 0.000 0.235 262 S C 1.702 176.280 174.600 -0.037 0.000 0.980 262 S CA 0.862 59.039 58.200 -0.038 0.000 0.941 262 S CB 0.107 63.299 63.200 -0.014 0.000 0.763 262 S HN 0.103 nan 8.310 nan 0.000 0.532 263 T N 0.451 114.982 114.554 -0.038 0.000 3.058 263 T HA 0.379 4.729 4.350 0.000 0.000 0.278 263 T C 0.088 174.744 174.700 -0.073 0.000 0.974 263 T CA -0.483 61.597 62.100 -0.033 0.000 0.893 263 T CB -0.189 68.681 68.868 0.004 0.000 1.138 263 T HN 0.370 nan 8.240 nan 0.000 0.529 264 L N 2.866 124.004 121.223 -0.142 0.000 2.600 264 L HA 0.299 4.639 4.340 0.000 0.000 0.278 264 L C 0.996 177.769 176.870 -0.162 0.000 1.139 264 L CA 0.291 55.001 54.840 -0.216 0.000 0.933 264 L CB 0.178 41.942 42.059 -0.492 0.000 1.266 264 L HN 0.173 nan 8.230 nan 0.000 0.471 265 R N 1.596 121.973 120.500 -0.204 0.000 2.404 265 R HA -0.001 4.339 4.340 0.000 0.000 0.237 265 R C 1.586 177.733 176.300 -0.255 0.000 0.907 265 R CA -0.178 55.781 56.100 -0.235 0.000 1.063 265 R CB 0.374 30.307 30.300 -0.612 0.000 1.134 265 R HN 0.677 nan 8.270 nan 0.000 0.529 266 Q N 1.774 121.397 119.800 -0.295 0.000 2.046 266 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 266 Q C -0.999 174.857 176.000 -0.241 0.000 0.975 266 Q CA 1.527 57.104 55.803 -0.376 0.000 0.836 266 Q CB -0.590 27.995 28.738 -0.255 0.000 0.896 266 Q HN 0.129 nan 8.270 nan 0.000 0.428 267 P HA -0.193 nan 4.420 nan 0.000 0.215 267 P C 1.139 178.488 177.300 0.082 0.000 1.153 267 P CA 1.302 64.394 63.100 -0.013 0.000 0.853 267 P CB -0.717 30.987 31.700 0.007 0.000 0.788 268 W N -0.772 120.528 121.300 -0.001 0.000 2.378 268 W HA -0.153 4.507 4.660 -0.000 0.000 0.313 268 W C 1.893 178.447 176.519 0.058 0.000 1.197 268 W CA 0.796 58.172 57.345 0.052 0.000 1.304 268 W CB -1.028 28.497 29.460 0.109 0.000 1.148 268 W HN -0.007 nan 8.180 nan 0.000 0.494 269 W N 0.545 121.565 121.300 -0.467 0.000 2.304 269 W HA -0.308 4.352 4.660 -0.000 0.000 0.315 269 W C 2.878 179.039 176.519 -0.596 0.000 1.233 269 W CA 1.821 58.770 57.345 -0.659 0.000 1.261 269 W CB -1.121 27.803 29.460 -0.894 0.000 1.150 269 W HN -0.054 nan 8.180 nan 0.000 0.494 270 S N -0.223 115.269 115.700 -0.347 0.000 2.387 270 S HA -0.050 4.420 4.470 0.000 0.000 0.226 270 S C 1.848 176.380 174.600 -0.113 0.000 1.026 270 S CA 1.304 59.452 58.200 -0.086 0.000 0.972 270 S CB -0.324 62.865 63.200 -0.018 0.000 0.814 270 S HN 0.159 nan 8.310 nan 0.000 0.477 271 A N 0.975 123.681 122.820 -0.190 0.000 1.968 271 A HA 0.159 4.479 4.320 0.000 0.000 0.217 271 A C 1.449 178.805 177.584 -0.380 0.000 1.169 271 A CA 1.014 52.942 52.037 -0.181 0.000 0.638 271 A CB -0.992 17.985 19.000 -0.039 0.000 0.812 271 A HN 0.618 nan 8.150 nan 0.000 0.446 272 S N -0.603 114.635 115.700 -0.769 0.000 2.554 272 S HA 0.079 4.549 4.470 0.000 0.000 0.290 272 S C 1.298 175.659 174.600 -0.398 0.000 1.309 272 S CA 0.141 57.789 58.200 -0.920 0.000 1.047 272 S CB 0.681 63.192 63.200 -1.147 0.000 0.828 272 S HN 0.405 nan 8.310 nan 0.000 0.509 273 V N 3.396 123.140 119.914 -0.284 0.000 2.332 273 V HA -0.151 3.969 4.120 0.000 0.000 0.248 273 V C 2.367 178.434 176.094 -0.044 0.000 1.055 273 V CA 2.399 64.631 62.300 -0.114 0.000 1.038 273 V CB -0.883 30.900 31.823 -0.067 0.000 0.651 273 V HN 0.957 nan 8.190 nan 0.000 0.450 274 D N -0.114 120.251 120.400 -0.059 0.000 2.239 274 D HA -0.144 4.496 4.640 0.000 0.000 0.202 274 D C 2.153 178.571 176.300 0.196 0.000 0.993 274 D CA 1.778 55.806 54.000 0.047 0.000 0.874 274 D CB 0.026 40.831 40.800 0.007 0.000 0.922 274 D HN 0.466 nan 8.370 nan 0.000 0.464 275 S N -0.887 114.877 115.700 0.106 0.000 2.593 275 S HA -0.040 4.430 4.470 0.000 0.000 0.217 275 S C 1.873 176.527 174.600 0.090 0.000 0.966 275 S CA 0.573 58.846 58.200 0.122 0.000 0.914 275 S CB 0.275 63.544 63.200 0.114 0.000 0.776 275 S HN 0.409 nan 8.310 nan 0.000 0.523 276 T N 0.431 115.064 114.554 0.131 0.000 2.833 276 T HA -0.208 4.142 4.350 0.000 0.000 0.269 276 T C 1.673 176.470 174.700 0.162 0.000 1.054 276 T CA 1.150 63.317 62.100 0.112 0.000 1.135 276 T CB -0.857 68.067 68.868 0.094 0.000 0.869 276 T HN 0.752 nan 8.240 nan 0.000 0.466 277 Y N 1.096 121.423 120.300 0.045 0.000 2.529 277 Y HA 0.451 5.001 4.550 -0.000 0.000 0.290 277 Y C 1.708 177.666 175.900 0.097 0.000 1.177 277 Y CA -0.435 57.699 58.100 0.057 0.000 1.305 277 Y CB -0.666 37.820 38.460 0.043 0.000 1.047 277 Y HN 0.085 nan 8.280 nan 0.000 0.522 278 L N 0.646 121.639 121.223 -0.384 0.000 2.376 278 L HA -0.025 4.315 4.340 0.000 0.000 0.219 278 L C 0.616 177.523 176.870 0.060 0.000 1.133 278 L CA 0.387 55.124 54.840 -0.171 0.000 0.816 278 L CB -0.770 41.223 42.059 -0.111 0.000 0.933 278 L HN 0.177 nan 8.230 nan 0.000 0.449 279 T N 0.575 115.146 114.554 0.029 0.000 2.853 279 T HA 0.298 4.648 4.350 0.000 0.000 0.298 279 T C 1.233 175.987 174.700 0.089 0.000 0.978 279 T CA 0.627 62.764 62.100 0.060 0.000 1.152 279 T CB 1.044 69.942 68.868 0.050 0.000 0.914 279 T HN 0.535 nan 8.240 nan 0.000 0.539 280 G N 2.713 111.580 108.800 0.113 0.000 2.205 280 G HA2 -0.252 3.708 3.960 0.000 0.000 0.261 280 G HA3 -0.252 3.708 3.960 0.000 0.000 0.261 280 G C 0.266 175.224 174.900 0.098 0.000 0.980 280 G CA -0.299 44.860 45.100 0.098 0.000 0.632 280 G HN 0.626 nan 8.290 nan 0.000 0.533 281 K N 1.216 121.698 120.400 0.137 0.000 2.472 281 K HA 0.143 4.463 4.320 0.000 0.000 0.280 281 K C 0.864 177.429 176.600 -0.058 0.000 1.028 281 K CA 0.106 56.400 56.287 0.012 0.000 1.045 281 K CB 0.366 32.822 32.500 -0.072 0.000 0.902 281 K HN 0.441 nan 8.250 nan 0.000 0.478 282 R N 1.457 121.899 120.500 -0.096 0.000 2.316 282 R HA 0.171 4.511 4.340 0.000 0.000 0.314 282 R C -0.031 176.165 176.300 -0.173 0.000 1.069 282 R CA -0.308 55.740 56.100 -0.086 0.000 0.959 282 R CB 0.855 31.126 30.300 -0.048 0.000 0.987 282 R HN 0.246 nan 8.270 nan 0.000 0.446 283 V N 5.372 125.189 119.914 -0.162 0.000 2.555 283 V HA 0.450 4.570 4.120 0.000 0.000 0.302 283 V C -1.250 174.790 176.094 -0.089 0.000 1.038 283 V CA -0.844 61.329 62.300 -0.212 0.000 0.887 283 V CB 1.446 33.070 31.823 -0.331 0.000 0.991 283 V HN 0.644 nan 8.190 nan 0.000 0.434 284 F N 7.003 126.841 119.950 -0.187 0.000 2.420 284 F HA 0.702 5.229 4.527 0.000 0.000 0.342 284 F C -0.226 175.500 175.800 -0.123 0.000 1.113 284 F CA -0.549 57.373 58.000 -0.129 0.000 1.059 284 F CB 1.189 40.126 39.000 -0.104 0.000 1.128 284 F HN 0.383 nan 8.300 nan 0.000 0.475 285 I N 7.396 127.691 120.570 -0.457 0.000 2.418 285 I HA 0.360 4.530 4.170 0.000 0.000 0.287 285 I C -1.195 174.866 176.117 -0.094 0.000 1.008 285 I CA -0.624 60.548 61.300 -0.214 0.000 1.104 285 I CB 1.651 39.493 38.000 -0.264 0.000 1.264 285 I HN 0.531 nan 8.210 nan 0.000 0.438 286 F N 4.279 124.210 119.950 -0.032 0.000 2.603 286 F HA 0.890 5.417 4.527 -0.000 0.000 0.317 286 F C 0.393 176.195 175.800 0.004 0.000 1.066 286 F CA 0.177 58.191 58.000 0.022 0.000 0.941 286 F CB 2.280 41.406 39.000 0.210 0.000 1.291 286 F HN 0.591 nan 8.300 nan 0.000 0.472 287 G N 2.248 110.589 108.800 -0.764 0.000 2.366 287 G HA2 0.129 4.089 3.960 0.000 0.000 0.190 287 G HA3 0.129 4.089 3.960 0.000 0.000 0.190 287 G C -2.074 172.341 174.900 -0.809 0.000 1.299 287 G CA -0.277 44.576 45.100 -0.412 0.000 1.056 287 G HN 0.799 nan 8.290 nan 0.000 0.468 288 D N 1.151 121.232 120.400 -0.531 0.000 2.329 288 D HA 0.471 5.111 4.640 0.000 0.000 0.232 288 D C 1.578 177.702 176.300 -0.293 0.000 1.088 288 D CA 0.801 54.428 54.000 -0.621 0.000 0.835 288 D CB 0.814 41.424 40.800 -0.317 0.000 1.078 288 D HN 1.295 nan 8.370 nan 0.000 0.495 289 G N 4.104 112.709 108.800 -0.326 0.000 3.011 289 G HA2 -0.510 3.450 3.960 0.000 0.000 0.312 289 G HA3 -0.510 3.450 3.960 0.000 0.000 0.312 289 G C 1.315 176.190 174.900 -0.040 0.000 1.189 289 G CA 2.124 47.132 45.100 -0.154 0.000 1.054 289 G HN 0.595 nan 8.290 nan 0.000 0.823 290 T N 0.248 114.827 114.554 0.041 0.000 2.635 290 T HA -0.143 4.207 4.350 0.000 0.000 0.267 290 T C 2.052 176.789 174.700 0.061 0.000 1.040 290 T CA 2.072 64.217 62.100 0.076 0.000 1.156 290 T CB -0.399 68.553 68.868 0.138 0.000 0.863 290 T HN 0.596 nan 8.240 nan 0.000 0.430 291 H N -0.101 118.988 119.070 0.030 0.000 2.495 291 H HA 0.117 4.673 4.556 0.000 0.000 0.287 291 H C 2.170 177.513 175.328 0.027 0.000 1.033 291 H CA 0.525 56.613 56.048 0.066 0.000 1.307 291 H CB -0.483 29.337 29.762 0.096 0.000 1.401 291 H HN 0.162 nan 8.280 nan 0.000 0.555 292 V N 0.324 120.268 119.914 0.049 0.000 2.323 292 V HA -0.172 3.948 4.120 0.000 0.000 0.244 292 V C 2.297 178.381 176.094 -0.017 0.000 1.041 292 V CA 1.474 63.754 62.300 -0.034 0.000 1.025 292 V CB -0.433 31.301 31.823 -0.147 0.000 0.656 292 V HN 0.339 nan 8.190 nan 0.000 0.451 293 I N 0.744 121.312 120.570 -0.005 0.000 2.151 293 I HA -0.304 3.866 4.170 0.000 0.000 0.243 293 I C 2.679 178.834 176.117 0.064 0.000 1.080 293 I CA 1.781 63.099 61.300 0.030 0.000 1.339 293 I CB -0.616 37.405 38.000 0.035 0.000 1.039 293 I HN 0.301 nan 8.210 nan 0.000 0.409 294 A N 0.651 123.504 122.820 0.054 0.000 1.877 294 A HA -0.146 4.174 4.320 0.000 0.000 0.216 294 A C 2.567 180.244 177.584 0.154 0.000 1.186 294 A CA 1.798 53.878 52.037 0.072 0.000 0.620 294 A CB -0.975 18.032 19.000 0.012 0.000 0.822 294 A HN 0.432 nan 8.150 nan 0.000 0.443 295 A N -0.163 122.777 122.820 0.201 0.000 1.948 295 A HA 0.067 4.387 4.320 0.000 0.000 0.220 295 A C 2.448 180.175 177.584 0.239 0.000 1.177 295 A CA 2.308 54.553 52.037 0.347 0.000 0.636 295 A CB -0.914 18.212 19.000 0.211 0.000 0.815 295 A HN 1.091 nan 8.150 nan 0.000 0.449 296 A N -0.621 122.243 122.820 0.073 0.000 1.929 296 A HA -0.075 4.245 4.320 0.000 0.000 0.216 296 A C 2.218 179.881 177.584 0.132 0.000 1.176 296 A CA 1.538 53.542 52.037 -0.054 0.000 0.628 296 A CB -0.420 18.385 19.000 -0.324 0.000 0.816 296 A HN 0.570 nan 8.150 nan 0.000 0.444 297 R N -0.288 120.342 120.500 0.217 0.000 2.066 297 R HA -0.053 4.287 4.340 0.000 0.000 0.232 297 R C 1.875 178.292 176.300 0.195 0.000 1.131 297 R CA 1.635 57.876 56.100 0.235 0.000 0.955 297 R CB -0.416 29.988 30.300 0.173 0.000 0.851 297 R HN 0.481 nan 8.270 nan 0.000 0.432 298 I N 0.989 121.683 120.570 0.207 0.000 2.163 298 I HA -0.294 3.876 4.170 0.000 0.000 0.243 298 I C 2.567 178.833 176.117 0.247 0.000 1.085 298 I CA 1.610 63.032 61.300 0.204 0.000 1.347 298 I CB -0.338 37.780 38.000 0.197 0.000 1.044 298 I HN 0.324 nan 8.210 nan 0.000 0.408 299 A N 0.278 123.306 122.820 0.346 0.000 1.902 299 A HA -0.134 4.186 4.320 0.000 0.000 0.217 299 A C 2.450 180.123 177.584 0.148 0.000 1.181 299 A CA 2.022 54.238 52.037 0.298 0.000 0.623 299 A CB -0.863 18.333 19.000 0.326 0.000 0.818 299 A HN 0.442 nan 8.150 nan 0.000 0.443 300 A N -0.704 122.222 122.820 0.177 0.000 1.861 300 A HA 0.033 4.353 4.320 0.000 0.000 0.212 300 A C 1.935 179.590 177.584 0.119 0.000 1.199 300 A CA 1.331 53.475 52.037 0.179 0.000 0.613 300 A CB -0.158 19.033 19.000 0.318 0.000 0.846 300 A HN 0.302 nan 8.150 nan 0.000 0.446 301 K N -0.080 120.393 120.400 0.122 0.000 2.393 301 K HA 0.146 4.466 4.320 0.000 0.000 0.193 301 K C 0.907 177.539 176.600 0.053 0.000 1.026 301 K CA 0.673 57.008 56.287 0.080 0.000 1.064 301 K CB 0.403 32.951 32.500 0.079 0.000 0.833 301 K HN 0.658 nan 8.250 nan 0.000 0.521 302 E N -0.200 120.029 120.200 0.048 0.000 2.399 302 E HA 0.051 4.401 4.350 0.000 0.000 0.206 302 E C 1.504 178.107 176.600 0.005 0.000 0.812 302 E CA 0.154 56.573 56.400 0.031 0.000 1.138 302 E CB 0.742 30.469 29.700 0.045 0.000 1.140 302 E HN -0.113 nan 8.360 nan 0.000 0.536 303 V N -0.412 119.467 119.914 -0.058 0.000 3.085 303 V HA 0.193 4.313 4.120 0.000 0.000 0.245 303 V C 1.349 177.262 176.094 -0.301 0.000 1.114 303 V CA 1.030 63.208 62.300 -0.203 0.000 1.108 303 V CB 0.829 32.381 31.823 -0.452 0.000 0.798 303 V HN 0.489 nan 8.190 nan 0.000 0.471 304 G N 0.225 108.899 108.800 -0.210 0.000 2.141 304 G HA2 -0.222 3.738 3.960 0.000 0.000 0.231 304 G HA3 -0.222 3.738 3.960 0.000 0.000 0.231 304 G C -0.095 174.805 174.900 0.001 0.000 0.984 304 G CA -0.262 44.785 45.100 -0.087 0.000 0.660 304 G HN 0.252 nan 8.290 nan 0.000 0.525 305 F N 1.066 121.046 119.950 0.051 0.000 2.490 305 F HA 0.459 4.986 4.527 -0.000 0.000 0.336 305 F C 1.107 176.920 175.800 0.020 0.000 1.178 305 F CA -1.071 56.938 58.000 0.015 0.000 1.301 305 F CB 0.565 39.563 39.000 -0.003 0.000 1.175 305 F HN 0.135 nan 8.300 nan 0.000 0.593 306 E N 1.044 121.376 120.200 0.220 0.000 2.167 306 E HA 0.314 4.664 4.350 0.000 0.000 0.284 306 E C -1.258 175.381 176.600 0.064 0.000 1.016 306 E CA -0.451 56.021 56.400 0.120 0.000 0.817 306 E CB 1.089 30.836 29.700 0.078 0.000 1.080 306 E HN 0.329 nan 8.360 nan 0.000 0.397 307 V N 5.793 125.723 119.914 0.027 0.000 2.408 307 V HA 0.019 4.139 4.120 0.000 0.000 0.267 307 V C 0.735 176.771 176.094 -0.098 0.000 1.047 307 V CA 0.009 62.247 62.300 -0.104 0.000 0.937 307 V CB 1.258 32.896 31.823 -0.309 0.000 0.999 307 V HN 0.609 nan 8.190 nan 0.000 0.472 308 V N 4.480 124.330 119.914 -0.106 0.000 3.528 308 V HA 0.627 4.747 4.120 0.000 0.000 0.294 308 V C 0.709 176.760 176.094 -0.071 0.000 1.404 308 V CA 0.977 63.251 62.300 -0.044 0.000 1.065 308 V CB 0.333 32.160 31.823 0.006 0.000 0.904 308 V HN 0.980 nan 8.190 nan 0.000 0.435 309 G N 0.456 109.094 108.800 -0.270 0.000 2.443 309 G HA2 0.505 4.465 3.960 0.000 0.000 0.303 309 G HA3 0.505 4.465 3.960 0.000 0.000 0.303 309 G C -1.548 172.861 174.900 -0.818 0.000 1.613 309 G CA -0.454 44.313 45.100 -0.555 0.000 0.879 309 G HN 0.038 nan 8.290 nan 0.000 0.632 310 M N 1.114 120.351 119.600 -0.605 0.000 2.325 310 M HA 0.647 5.127 4.480 0.000 0.000 0.285 310 M C -0.307 175.869 176.300 -0.206 0.000 1.119 310 M CA 0.051 55.108 55.300 -0.405 0.000 0.959 310 M CB 2.313 34.740 32.600 -0.288 0.000 1.737 310 M HN 1.584 nan 8.290 nan 0.000 0.486 311 G N 1.583 110.308 108.800 -0.124 0.000 2.441 311 G HA2 0.702 4.662 3.960 0.000 0.000 0.294 311 G HA3 0.702 4.662 3.960 0.000 0.000 0.294 311 G C -1.972 172.729 174.900 -0.333 0.000 1.393 311 G CA -0.206 44.892 45.100 -0.004 0.000 0.796 311 G HN 1.345 nan 8.290 nan 0.000 0.494 312 C N -1.853 117.189 119.300 -0.430 0.000 3.312 312 C HA 0.711 5.171 4.460 0.000 0.000 0.332 312 C C 0.723 175.372 174.990 -0.568 0.000 1.340 312 C CA -0.550 57.908 59.018 -0.933 0.000 1.265 312 C CB 0.290 27.640 27.740 -0.650 0.000 1.563 312 C HN 1.415 nan 8.230 nan 0.000 0.471 313 Y N 0.876 120.867 120.300 -0.515 0.000 2.503 313 Y HA 0.284 4.834 4.550 0.000 0.000 0.278 313 Y C 0.858 176.711 175.900 -0.078 0.000 1.111 313 Y CA 0.353 58.330 58.100 -0.206 0.000 1.270 313 Y CB -0.437 37.807 38.460 -0.360 0.000 1.063 313 Y HN 0.716 nan 8.280 nan 0.000 0.548 314 N N 2.597 121.134 118.700 -0.271 0.000 2.437 314 N HA 0.074 4.814 4.740 0.000 0.000 0.243 314 N C 0.406 175.900 175.510 -0.026 0.000 1.041 314 N CA -0.452 52.573 53.050 -0.041 0.000 0.940 314 N CB 0.842 39.300 38.487 -0.048 0.000 1.133 314 N HN 0.240 nan 8.380 nan 0.000 0.506 315 R N 2.477 123.002 120.500 0.042 0.000 2.165 315 R HA -0.235 4.105 4.340 0.000 0.000 0.254 315 R C 0.706 177.026 176.300 0.034 0.000 1.153 315 R CA 1.703 57.827 56.100 0.040 0.000 0.971 315 R CB -0.699 29.634 30.300 0.056 0.000 0.878 315 R HN 0.602 nan 8.270 nan 0.000 0.449 316 E N 0.123 120.353 120.200 0.049 0.000 2.209 316 E HA -0.080 4.270 4.350 0.000 0.000 0.196 316 E C 1.511 178.135 176.600 0.040 0.000 0.993 316 E CA 0.961 57.399 56.400 0.062 0.000 0.819 316 E CB -0.013 29.744 29.700 0.095 0.000 0.745 316 E HN 0.185 nan 8.360 nan 0.000 0.477 317 M N -0.752 118.851 119.600 0.004 0.000 2.419 317 M HA 0.316 4.796 4.480 0.000 0.000 0.252 317 M C 1.503 177.794 176.300 -0.016 0.000 1.143 317 M CA 0.057 55.352 55.300 -0.007 0.000 0.985 317 M CB 0.128 32.703 32.600 -0.042 0.000 1.489 317 M HN 0.119 nan 8.290 nan 0.000 0.484 318 A N 1.372 124.188 122.820 -0.007 0.000 1.940 318 A HA -0.182 4.138 4.320 0.000 0.000 0.219 318 A C 2.306 179.896 177.584 0.009 0.000 1.176 318 A CA 1.460 53.495 52.037 -0.003 0.000 0.631 318 A CB -0.315 18.691 19.000 0.010 0.000 0.814 318 A HN 0.523 nan 8.150 nan 0.000 0.446 319 R N -0.416 120.095 120.500 0.019 0.000 2.061 319 R HA -0.071 4.269 4.340 0.000 0.000 0.230 319 R C -0.636 175.678 176.300 0.023 0.000 1.140 319 R CA 1.394 57.508 56.100 0.024 0.000 0.940 319 R CB -1.941 28.378 30.300 0.032 0.000 0.839 319 R HN 0.355 nan 8.270 nan 0.000 0.429 320 P HA -0.150 nan 4.420 nan 0.000 0.218 320 P C 1.318 178.631 177.300 0.022 0.000 1.148 320 P CA 0.909 64.026 63.100 0.028 0.000 0.822 320 P CB 0.042 31.761 31.700 0.031 0.000 0.784 321 L N -0.570 120.657 121.223 0.007 0.000 2.044 321 L HA -0.048 4.292 4.340 0.000 0.000 0.205 321 L C 2.421 179.301 176.870 0.016 0.000 1.075 321 L CA 1.751 56.589 54.840 -0.002 0.000 0.747 321 L CB -0.761 41.273 42.059 -0.042 0.000 0.903 321 L HN -0.228 nan 8.230 nan 0.000 0.435 322 R N -1.215 119.294 120.500 0.016 0.000 2.091 322 R HA -0.152 4.188 4.340 0.000 0.000 0.238 322 R C 2.038 178.358 176.300 0.034 0.000 1.136 322 R CA 1.944 58.059 56.100 0.024 0.000 0.959 322 R CB -0.901 29.412 30.300 0.022 0.000 0.856 322 R HN 0.422 nan 8.270 nan 0.000 0.437 323 T N 0.963 115.535 114.554 0.030 0.000 2.665 323 T HA -0.202 4.148 4.350 0.000 0.000 0.268 323 T C 1.950 176.674 174.700 0.039 0.000 1.035 323 T CA 1.685 63.802 62.100 0.028 0.000 1.151 323 T CB -0.285 68.597 68.868 0.024 0.000 0.862 323 T HN 0.410 nan 8.240 nan 0.000 0.438 324 A N 1.348 124.204 122.820 0.060 0.000 1.873 324 A HA 0.281 4.601 4.320 0.000 0.000 0.215 324 A C 2.661 180.370 177.584 0.209 0.000 1.186 324 A CA 1.663 53.767 52.037 0.112 0.000 0.616 324 A CB -1.123 17.955 19.000 0.130 0.000 0.823 324 A HN 0.506 nan 8.150 nan 0.000 0.442 325 A N -0.101 122.821 122.820 0.171 0.000 1.972 325 A HA 0.171 4.491 4.320 0.000 0.000 0.219 325 A C 2.432 180.141 177.584 0.209 0.000 1.169 325 A CA 1.915 54.078 52.037 0.210 0.000 0.635 325 A CB -0.892 18.146 19.000 0.063 0.000 0.810 325 A HN 1.028 nan 8.150 nan 0.000 0.446 326 A N 0.129 123.013 122.820 0.107 0.000 1.908 326 A HA -0.205 4.115 4.320 0.000 0.000 0.218 326 A C 1.788 179.388 177.584 0.026 0.000 1.181 326 A CA 1.663 53.734 52.037 0.057 0.000 0.627 326 A CB -0.569 18.448 19.000 0.028 0.000 0.818 326 A HN 0.629 nan 8.150 nan 0.000 0.445 327 E N -1.714 118.465 120.200 -0.034 0.000 2.463 327 E HA -0.163 4.187 4.350 0.000 0.000 0.201 327 E C 0.378 176.785 176.600 -0.322 0.000 1.045 327 E CA 0.871 57.151 56.400 -0.200 0.000 0.872 327 E CB -0.204 29.306 29.700 -0.317 0.000 0.797 327 E HN 0.889 nan 8.360 nan 0.000 0.538 328 Y N -1.009 119.290 120.300 -0.000 0.000 2.507 328 Y HA 0.288 4.838 4.550 0.000 0.000 0.254 328 Y C 1.401 177.301 175.900 -0.000 0.000 1.171 328 Y CA 0.032 58.132 58.100 0.001 0.000 1.238 328 Y CB 1.080 39.537 38.460 -0.006 0.000 1.148 328 Y HN 0.013 nan 8.280 nan 0.000 0.525 329 G N 0.841 109.705 108.800 0.107 0.000 2.176 329 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 329 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 329 G C -0.715 174.229 174.900 0.072 0.000 1.024 329 G CA -0.111 45.031 45.100 0.071 0.000 0.755 329 G HN 0.141 nan 8.290 nan 0.000 0.507 330 L N 0.018 121.295 121.223 0.089 0.000 2.381 330 L HA 0.603 4.943 4.340 0.000 0.000 0.268 330 L C 0.083 176.979 176.870 0.044 0.000 0.997 330 L CA -1.236 53.639 54.840 0.058 0.000 0.818 330 L CB 1.924 44.010 42.059 0.045 0.000 1.310 330 L HN 0.239 nan 8.230 nan 0.000 0.416 331 E N 1.962 122.179 120.200 0.028 0.000 2.167 331 E HA 0.533 4.883 4.350 0.000 0.000 0.284 331 E C -0.687 175.924 176.600 0.018 0.000 1.016 331 E CA -0.611 55.805 56.400 0.027 0.000 0.817 331 E CB 1.358 31.076 29.700 0.029 0.000 1.080 331 E HN 0.726 nan 8.360 nan 0.000 0.397 332 A N 4.912 127.743 122.820 0.018 0.000 2.462 332 A HA 0.103 4.423 4.320 0.000 0.000 0.243 332 A C -0.174 177.431 177.584 0.034 0.000 1.076 332 A CA -0.228 51.814 52.037 0.008 0.000 0.773 332 A CB 0.363 19.365 19.000 0.003 0.000 1.010 332 A HN 0.624 nan 8.150 nan 0.000 0.493 333 L N 4.086 125.344 121.223 0.059 0.000 2.264 333 L HA 0.476 4.816 4.340 0.000 0.000 0.287 333 L C -1.425 175.540 176.870 0.159 0.000 1.039 333 L CA -0.419 54.496 54.840 0.124 0.000 0.829 333 L CB 0.368 42.544 42.059 0.195 0.000 1.211 333 L HN 0.581 nan 8.230 nan 0.000 0.427 334 I N 5.042 125.681 120.570 0.115 0.000 2.328 334 I HA 0.480 4.650 4.170 0.000 0.000 0.287 334 I C 0.301 176.503 176.117 0.142 0.000 1.012 334 I CA 0.251 61.617 61.300 0.110 0.000 1.195 334 I CB 1.727 39.760 38.000 0.055 0.000 1.350 334 I HN 0.548 nan 8.210 nan 0.000 0.464 335 T N 3.246 117.928 114.554 0.212 0.000 2.786 335 T HA 0.374 4.724 4.350 0.000 0.000 0.316 335 T C -1.131 173.742 174.700 0.288 0.000 1.503 335 T CA -0.545 61.680 62.100 0.208 0.000 1.019 335 T CB 1.191 70.158 68.868 0.165 0.000 1.415 335 T HN 0.645 nan 8.240 nan 0.000 0.496 336 D N 0.498 121.066 120.400 0.280 0.000 2.563 336 D HA 0.230 4.870 4.640 0.000 0.000 0.237 336 D C -0.366 176.228 176.300 0.489 0.000 1.282 336 D CA -0.229 54.018 54.000 0.412 0.000 0.816 336 D CB 0.339 41.355 40.800 0.360 0.000 1.066 336 D HN 0.309 nan 8.370 nan 0.000 0.501 337 D N 0.802 121.398 120.400 0.326 0.000 2.454 337 D HA 0.046 4.686 4.640 0.000 0.000 0.225 337 D C 1.078 177.480 176.300 0.170 0.000 1.081 337 D CA -0.881 53.255 54.000 0.226 0.000 0.864 337 D CB 0.275 41.119 40.800 0.073 0.000 1.040 337 D HN 0.188 nan 8.370 nan 0.000 0.517 338 Y N 3.014 123.457 120.300 0.238 0.000 2.365 338 Y HA -0.129 4.421 4.550 0.000 0.000 0.287 338 Y C 1.248 177.117 175.900 -0.053 0.000 1.162 338 Y CA 0.972 59.119 58.100 0.077 0.000 1.260 338 Y CB -0.470 37.943 38.460 -0.079 0.000 0.976 338 Y HN 0.368 nan 8.280 nan 0.000 0.548 339 L N 0.037 120.738 121.223 -0.871 0.000 2.141 339 L HA -0.117 4.223 4.340 0.000 0.000 0.209 339 L C 2.534 179.224 176.870 -0.299 0.000 1.094 339 L CA 1.446 55.904 54.840 -0.638 0.000 0.763 339 L CB -0.388 41.316 42.059 -0.591 0.000 0.908 339 L HN 0.186 nan 8.230 nan 0.000 0.437 340 E N -0.254 119.826 120.200 -0.200 0.000 2.072 340 E HA -0.161 4.189 4.350 0.000 0.000 0.191 340 E C 2.136 178.641 176.600 -0.158 0.000 0.985 340 E CA 1.114 57.440 56.400 -0.124 0.000 0.801 340 E CB -0.089 29.583 29.700 -0.047 0.000 0.750 340 E HN 0.190 nan 8.360 nan 0.000 0.452 341 V N 0.689 120.465 119.914 -0.231 0.000 2.261 341 V HA -0.281 3.839 4.120 0.000 0.000 0.246 341 V C 2.399 178.282 176.094 -0.351 0.000 1.047 341 V CA 2.237 64.320 62.300 -0.361 0.000 1.015 341 V CB -0.723 30.777 31.823 -0.539 0.000 0.642 341 V HN 0.385 nan 8.190 nan 0.000 0.446 342 E N 0.561 120.597 120.200 -0.273 0.000 2.097 342 E HA -0.310 4.040 4.350 0.000 0.000 0.196 342 E C 2.259 178.719 176.600 -0.234 0.000 1.000 342 E CA 2.059 58.314 56.400 -0.242 0.000 0.804 342 E CB -0.240 29.354 29.700 -0.178 0.000 0.740 342 E HN 0.546 nan 8.360 nan 0.000 0.454 343 K N -0.337 119.944 120.400 -0.199 0.000 2.026 343 K HA -0.138 4.182 4.320 0.000 0.000 0.208 343 K C 2.149 178.660 176.600 -0.148 0.000 1.048 343 K CA 1.182 57.379 56.287 -0.150 0.000 0.929 343 K CB -0.246 32.185 32.500 -0.116 0.000 0.713 343 K HN 0.243 nan 8.250 nan 0.000 0.439 344 A N 1.297 124.025 122.820 -0.153 0.000 1.877 344 A HA -0.168 4.152 4.320 0.000 0.000 0.216 344 A C 2.083 179.534 177.584 -0.221 0.000 1.186 344 A CA 1.454 53.440 52.037 -0.085 0.000 0.620 344 A CB -0.636 18.406 19.000 0.070 0.000 0.822 344 A HN 0.299 nan 8.150 nan 0.000 0.443 345 I N -0.552 119.650 120.570 -0.613 0.000 2.151 345 I HA -0.318 3.852 4.170 0.000 0.000 0.243 345 I C 2.610 178.532 176.117 -0.325 0.000 1.080 345 I CA 1.921 62.765 61.300 -0.759 0.000 1.339 345 I CB -0.385 37.136 38.000 -0.798 0.000 1.039 345 I HN 0.457 nan 8.210 nan 0.000 0.409 346 E N 0.466 120.522 120.200 -0.241 0.000 2.077 346 E HA -0.238 4.112 4.350 0.000 0.000 0.193 346 E C 2.303 178.845 176.600 -0.096 0.000 0.989 346 E CA 1.269 57.580 56.400 -0.148 0.000 0.800 346 E CB -0.137 29.488 29.700 -0.126 0.000 0.746 346 E HN 0.535 nan 8.360 nan 0.000 0.452 347 A N 1.013 123.785 122.820 -0.080 0.000 1.933 347 A HA -0.088 4.232 4.320 0.000 0.000 0.218 347 A C 2.256 179.834 177.584 -0.009 0.000 1.175 347 A CA 1.639 53.655 52.037 -0.035 0.000 0.628 347 A CB -0.378 18.612 19.000 -0.017 0.000 0.814 347 A HN 0.299 nan 8.150 nan 0.000 0.444 348 A N -0.980 121.844 122.820 0.007 0.000 2.123 348 A HA 0.487 4.807 4.320 0.000 0.000 0.214 348 A C 1.458 179.054 177.584 0.020 0.000 1.152 348 A CA 0.986 53.059 52.037 0.060 0.000 0.728 348 A CB -1.001 18.122 19.000 0.205 0.000 0.814 348 A HN 1.876 nan 8.150 nan 0.000 0.464 349 A N 0.675 123.477 122.820 -0.029 0.000 1.896 349 A HA -0.062 4.258 4.320 0.000 0.000 0.250 349 A C -1.525 176.035 177.584 -0.040 0.000 1.254 349 A CA 0.617 52.624 52.037 -0.051 0.000 0.757 349 A CB -1.418 17.555 19.000 -0.046 0.000 1.154 349 A HN 0.504 nan 8.150 nan 0.000 0.306 350 P HA 0.275 nan 4.420 nan 0.000 0.277 350 P C 0.434 177.682 177.300 -0.087 0.000 1.271 350 P CA -0.171 62.904 63.100 -0.041 0.000 0.795 350 P CB 0.666 32.368 31.700 0.003 0.000 1.101 351 E N -1.008 119.119 120.200 -0.121 0.000 2.413 351 E HA 0.169 4.519 4.350 0.000 0.000 0.203 351 E C 0.143 176.632 176.600 -0.185 0.000 0.957 351 E CA 0.027 56.342 56.400 -0.143 0.000 0.950 351 E CB 0.263 29.877 29.700 -0.144 0.000 0.957 351 E HN 0.182 nan 8.360 nan 0.000 0.497 352 L N 0.595 121.676 121.223 -0.237 0.000 2.388 352 L HA 0.514 4.854 4.340 0.000 0.000 0.264 352 L C -1.696 175.055 176.870 -0.199 0.000 0.998 352 L CA -0.714 53.969 54.840 -0.262 0.000 0.817 352 L CB 1.815 43.616 42.059 -0.429 0.000 1.338 352 L HN -0.147 nan 8.230 nan 0.000 0.414 353 I N 4.840 125.316 120.570 -0.157 0.000 2.433 353 I HA 0.425 4.595 4.170 0.000 0.000 0.292 353 I C -0.971 175.066 176.117 -0.132 0.000 1.001 353 I CA -0.518 60.733 61.300 -0.083 0.000 1.119 353 I CB 1.813 39.777 38.000 -0.060 0.000 1.289 353 I HN 0.432 nan 8.210 nan 0.000 0.438 354 L N 6.001 127.146 121.223 -0.130 0.000 2.319 354 L HA 0.783 5.123 4.340 0.000 0.000 0.281 354 L C 0.337 177.190 176.870 -0.028 0.000 1.005 354 L CA -0.101 54.616 54.840 -0.205 0.000 0.828 354 L CB 1.442 43.242 42.059 -0.432 0.000 1.227 354 L HN 0.883 nan 8.230 nan 0.000 0.415 355 G N 1.570 110.378 108.800 0.014 0.000 2.696 355 G HA2 0.426 4.386 3.960 0.000 0.000 0.151 355 G HA3 0.426 4.386 3.960 0.000 0.000 0.151 355 G C -0.732 174.215 174.900 0.078 0.000 1.197 355 G CA 0.353 45.523 45.100 0.117 0.000 1.053 355 G HN 0.449 nan 8.290 nan 0.000 0.546 356 T N -2.459 112.191 114.554 0.160 0.000 2.919 356 T HA 0.460 4.810 4.350 0.000 0.000 0.282 356 T C 1.168 175.902 174.700 0.056 0.000 1.020 356 T CA 0.278 62.451 62.100 0.121 0.000 0.994 356 T CB 1.825 70.870 68.868 0.296 0.000 1.180 356 T HN 0.364 nan 8.240 nan 0.000 0.566 357 Q N -0.313 119.514 119.800 0.046 0.000 2.197 357 Q HA -0.166 4.174 4.340 0.000 0.000 0.211 357 Q C 1.992 177.874 176.000 -0.197 0.000 0.993 357 Q CA 2.433 58.235 55.803 -0.001 0.000 0.883 357 Q CB -0.794 28.003 28.738 0.098 0.000 0.916 357 Q HN 0.771 nan 8.270 nan 0.000 0.418 358 M N -0.212 119.157 119.600 -0.385 0.000 2.132 358 M HA -0.099 4.381 4.480 0.000 0.000 0.263 358 M C 1.291 177.394 176.300 -0.329 0.000 1.065 358 M CA 1.743 56.620 55.300 -0.704 0.000 1.122 358 M CB -0.116 31.812 32.600 -1.119 0.000 1.365 358 M HN 0.076 nan 8.290 nan 0.000 0.411 359 E N -0.459 119.668 120.200 -0.120 0.000 2.150 359 E HA -0.065 4.285 4.350 0.000 0.000 0.193 359 E C 2.103 178.649 176.600 -0.090 0.000 0.985 359 E CA 0.672 57.029 56.400 -0.071 0.000 0.814 359 E CB -0.284 29.442 29.700 0.045 0.000 0.752 359 E HN 0.318 nan 8.360 nan 0.000 0.466 360 R N 0.592 121.046 120.500 -0.078 0.000 2.091 360 R HA -0.122 4.218 4.340 0.000 0.000 0.238 360 R C 2.012 178.256 176.300 -0.093 0.000 1.136 360 R CA 1.187 57.249 56.100 -0.063 0.000 0.959 360 R CB -0.576 29.704 30.300 -0.033 0.000 0.856 360 R HN 0.330 nan 8.270 nan 0.000 0.437 361 N N 0.530 119.142 118.700 -0.147 0.000 2.135 361 N HA -0.085 4.655 4.740 0.000 0.000 0.186 361 N C 2.048 177.474 175.510 -0.140 0.000 1.027 361 N CA 0.862 53.819 53.050 -0.155 0.000 0.849 361 N CB 0.024 38.377 38.487 -0.224 0.000 1.002 361 N HN 0.095 nan 8.380 nan 0.000 0.425 362 I N 1.754 122.230 120.570 -0.157 0.000 2.145 362 I HA -0.314 3.856 4.170 0.000 0.000 0.244 362 I C 2.604 178.650 176.117 -0.120 0.000 1.075 362 I CA 1.395 62.616 61.300 -0.131 0.000 1.332 362 I CB -0.456 37.457 38.000 -0.146 0.000 1.033 362 I HN 0.159 nan 8.210 nan 0.000 0.410 363 A N 0.818 123.568 122.820 -0.116 0.000 1.892 363 A HA -0.270 4.050 4.320 0.000 0.000 0.218 363 A C 2.353 179.887 177.584 -0.084 0.000 1.188 363 A CA 2.028 54.004 52.037 -0.101 0.000 0.631 363 A CB -0.552 18.396 19.000 -0.086 0.000 0.822 363 A HN 0.379 nan 8.150 nan 0.000 0.447 364 K N -0.397 119.957 120.400 -0.076 0.000 2.026 364 K HA -0.142 4.178 4.320 0.000 0.000 0.208 364 K C 2.122 178.684 176.600 -0.063 0.000 1.048 364 K CA 1.570 57.820 56.287 -0.062 0.000 0.929 364 K CB -0.255 32.211 32.500 -0.057 0.000 0.713 364 K HN 0.421 nan 8.250 nan 0.000 0.439 365 K N 0.846 121.203 120.400 -0.071 0.000 2.089 365 K HA -0.145 4.175 4.320 0.000 0.000 0.210 365 K C 1.599 178.160 176.600 -0.065 0.000 1.048 365 K CA 1.297 57.545 56.287 -0.065 0.000 0.926 365 K CB -0.165 32.294 32.500 -0.068 0.000 0.714 365 K HN 0.139 nan 8.250 nan 0.000 0.448 366 L N 0.298 121.475 121.223 -0.076 0.000 2.728 366 L HA 0.197 4.537 4.340 0.000 0.000 0.235 366 L C 0.558 177.387 176.870 -0.069 0.000 1.197 366 L CA -0.298 54.496 54.840 -0.077 0.000 0.992 366 L CB -0.028 41.973 42.059 -0.097 0.000 1.263 366 L HN 0.257 nan 8.230 nan 0.000 0.484 367 G N 1.532 110.296 108.800 -0.060 0.000 2.412 367 G HA2 -0.275 3.685 3.960 0.000 0.000 0.297 367 G HA3 -0.275 3.685 3.960 0.000 0.000 0.297 367 G C -0.211 174.652 174.900 -0.062 0.000 0.965 367 G CA 0.367 45.435 45.100 -0.053 0.000 1.134 367 G HN 0.326 nan 8.290 nan 0.000 0.511 368 L N -0.051 121.129 121.223 -0.071 0.000 2.370 368 L HA 0.506 4.846 4.340 0.000 0.000 0.266 368 L C -2.028 174.794 176.870 -0.079 0.000 1.002 368 L CA -2.488 52.302 54.840 -0.083 0.000 0.818 368 L CB 2.493 44.492 42.059 -0.100 0.000 1.325 368 L HN -0.033 nan 8.230 nan 0.000 0.418 369 P HA 0.215 nan 4.420 nan 0.000 0.274 369 P C -1.209 176.039 177.300 -0.085 0.000 1.237 369 P CA -0.467 62.586 63.100 -0.078 0.000 0.793 369 P CB 0.940 32.587 31.700 -0.088 0.000 0.977 370 C N 1.702 120.968 119.300 -0.057 0.000 3.113 370 C HA 0.788 5.248 4.460 0.000 0.000 0.376 370 C C -1.248 173.737 174.990 -0.009 0.000 1.077 370 C CA -0.052 58.932 59.018 -0.055 0.000 1.253 370 C CB 0.354 28.065 27.740 -0.049 0.000 1.637 370 C HN 0.755 nan 8.230 nan 0.000 0.535 371 A N 4.071 126.871 122.820 -0.034 0.000 2.423 371 A HA 0.863 5.183 4.320 0.000 0.000 0.304 371 A C -1.157 176.446 177.584 0.031 0.000 1.104 371 A CA -0.451 51.613 52.037 0.046 0.000 0.757 371 A CB 1.504 20.587 19.000 0.139 0.000 1.313 371 A HN 1.160 nan 8.150 nan 0.000 0.423 372 V N 2.218 122.198 119.914 0.109 0.000 2.407 372 V HA 0.285 4.405 4.120 0.000 0.000 0.278 372 V C 0.728 176.884 176.094 0.102 0.000 1.037 372 V CA 0.207 62.547 62.300 0.067 0.000 0.900 372 V CB 0.910 32.782 31.823 0.083 0.000 0.983 372 V HN 0.784 nan 8.190 nan 0.000 0.459 373 I N 2.156 122.713 120.570 -0.023 0.000 4.154 373 I HA 0.466 4.636 4.170 0.000 0.000 0.334 373 I C 0.514 176.431 176.117 -0.333 0.000 1.371 373 I CA -0.000 61.339 61.300 0.065 0.000 1.110 373 I CB 0.674 38.805 38.000 0.219 0.000 1.085 373 I HN 0.593 nan 8.210 nan 0.000 0.398 374 S N 0.850 116.074 115.700 -0.793 0.000 2.595 374 S HA 0.759 5.229 4.470 0.000 0.000 0.270 374 S C -0.368 173.810 174.600 -0.703 0.000 1.145 374 S CA -0.343 57.270 58.200 -0.979 0.000 0.825 374 S CB 1.266 64.171 63.200 -0.492 0.000 1.107 374 S HN 0.398 nan 8.310 nan 0.000 0.461 375 A N 2.035 124.582 122.820 -0.456 0.000 2.507 375 A HA 0.611 4.931 4.320 0.000 0.000 0.235 375 A C -2.298 175.341 177.584 0.091 0.000 1.070 375 A CA -0.679 51.299 52.037 -0.097 0.000 0.768 375 A CB -0.838 18.166 19.000 0.007 0.000 1.011 375 A HN 0.714 nan 8.150 nan 0.000 0.502 376 P HA 0.504 nan 4.420 nan 0.000 0.282 376 P C -0.819 176.521 177.300 0.067 0.000 1.249 376 P CA -0.239 62.884 63.100 0.038 0.000 0.806 376 P CB 1.552 33.235 31.700 -0.029 0.000 0.984 377 V N 1.833 121.794 119.914 0.079 0.000 3.114 377 V HA 0.345 4.465 4.120 0.000 0.000 0.308 377 V C -0.428 175.749 176.094 0.138 0.000 1.168 377 V CA -0.671 61.716 62.300 0.144 0.000 1.015 377 V CB 2.267 34.230 31.823 0.233 0.000 1.050 377 V HN 0.643 nan 8.190 nan 0.000 0.433 378 H N 0.824 119.999 119.070 0.176 0.000 2.497 378 H HA 0.395 4.951 4.556 0.000 0.000 0.348 378 H C 0.901 176.337 175.328 0.180 0.000 1.335 378 H CA 0.587 56.712 56.048 0.129 0.000 1.395 378 H CB 1.737 31.552 29.762 0.089 0.000 1.658 378 H HN 0.386 nan 8.280 nan 0.000 0.613 379 V N 0.824 120.915 119.914 0.296 0.000 2.277 379 V HA -0.380 3.740 4.120 0.000 0.000 0.253 379 V C 1.693 177.925 176.094 0.231 0.000 1.067 379 V CA 2.243 64.662 62.300 0.197 0.000 1.047 379 V CB -0.437 31.452 31.823 0.110 0.000 0.649 379 V HN 0.755 nan 8.190 nan 0.000 0.447 380 Q N -0.013 119.901 119.800 0.191 0.000 2.082 380 Q HA -0.246 4.094 4.340 0.000 0.000 0.211 380 Q C 1.772 177.876 176.000 0.173 0.000 1.002 380 Q CA 2.376 58.269 55.803 0.150 0.000 0.868 380 Q CB -0.481 28.331 28.738 0.123 0.000 0.931 380 Q HN 0.680 nan 8.270 nan 0.000 0.414 381 D N -0.832 119.712 120.400 0.240 0.000 2.323 381 D HA 0.012 4.652 4.640 0.000 0.000 0.239 381 D C -0.684 175.632 176.300 0.026 0.000 1.129 381 D CA 0.246 54.358 54.000 0.187 0.000 0.865 381 D CB 0.119 41.115 40.800 0.327 0.000 0.913 381 D HN 0.163 nan 8.370 nan 0.000 0.517 382 F N 2.220 122.201 119.950 0.052 0.000 2.366 382 F HA 0.257 4.784 4.527 0.000 0.000 0.328 382 F C -1.831 173.970 175.800 0.001 0.000 1.180 382 F CA -1.974 56.028 58.000 0.004 0.000 1.232 382 F CB 0.919 39.919 39.000 -0.000 0.000 1.513 382 F HN -0.150 nan 8.300 nan 0.000 0.540 383 P HA 0.310 nan 4.420 nan 0.000 0.278 383 P C 0.276 177.604 177.300 0.047 0.000 1.258 383 P CA -0.261 62.866 63.100 0.045 0.000 0.811 383 P CB 1.735 33.433 31.700 -0.003 0.000 1.063 384 A N 1.482 124.332 122.820 0.050 0.000 1.970 384 A HA -0.022 4.298 4.320 0.000 0.000 0.216 384 A C 1.314 178.930 177.584 0.053 0.000 1.170 384 A CA 0.729 52.797 52.037 0.052 0.000 0.645 384 A CB -0.599 18.430 19.000 0.048 0.000 0.816 384 A HN 0.700 nan 8.150 nan 0.000 0.447 385 R N -1.841 118.686 120.500 0.046 0.000 2.560 385 R HA 0.326 4.666 4.340 0.000 0.000 0.270 385 R C -0.432 175.918 176.300 0.083 0.000 1.074 385 R CA -0.535 55.604 56.100 0.065 0.000 1.140 385 R CB 0.044 30.373 30.300 0.048 0.000 1.073 385 R HN 0.258 nan 8.270 nan 0.000 0.527 386 Y N 1.233 121.520 120.300 -0.021 0.000 2.569 386 Y HA 0.239 4.789 4.550 -0.000 0.000 0.332 386 Y C -0.378 175.494 175.900 -0.046 0.000 1.120 386 Y CA 0.622 58.703 58.100 -0.031 0.000 1.416 386 Y CB 0.521 38.966 38.460 -0.025 0.000 1.210 386 Y HN 0.788 nan 8.280 nan 0.000 0.528 387 A N 8.808 131.343 122.820 -0.474 0.000 3.453 387 A HA 0.337 4.657 4.320 0.000 0.000 0.262 387 A C -2.894 174.423 177.584 -0.445 0.000 1.026 387 A CA -1.183 50.631 52.037 -0.371 0.000 0.938 387 A CB -0.114 18.753 19.000 -0.222 0.000 1.246 387 A HN 0.528 nan 8.150 nan 0.000 0.546 388 P HA 0.198 nan 4.420 nan 0.000 0.274 388 P C -0.144 177.011 177.300 -0.240 0.000 1.256 388 P CA 0.130 62.996 63.100 -0.390 0.000 0.795 388 P CB 1.020 32.489 31.700 -0.385 0.000 1.038 389 Q N -0.734 118.970 119.800 -0.160 0.000 2.353 389 Q HA 0.234 4.574 4.340 0.000 0.000 0.240 389 Q C 0.959 176.896 176.000 -0.104 0.000 0.868 389 Q CA 0.569 56.325 55.803 -0.078 0.000 0.944 389 Q CB 0.210 28.977 28.738 0.048 0.000 1.104 389 Q HN 0.529 nan 8.270 nan 0.000 0.531 390 M N 0.146 119.659 119.600 -0.144 0.000 2.227 390 M HA 0.398 4.878 4.480 0.000 0.000 0.316 390 M C 0.932 177.130 176.300 -0.171 0.000 1.144 390 M CA 0.406 55.593 55.300 -0.188 0.000 1.121 390 M CB 0.608 33.053 32.600 -0.259 0.000 1.440 390 M HN 0.292 nan 8.290 nan 0.000 0.473 391 G N 0.526 109.199 108.800 -0.211 0.000 2.633 391 G HA2 -0.270 3.690 3.960 0.000 0.000 0.263 391 G HA3 -0.270 3.690 3.960 0.000 0.000 0.263 391 G C -0.059 174.776 174.900 -0.108 0.000 1.310 391 G CA 0.051 44.989 45.100 -0.271 0.000 0.914 391 G HN 0.627 nan 8.290 nan 0.000 0.569 392 F N 0.244 120.179 119.950 -0.025 0.000 2.075 392 F HA 0.060 4.587 4.527 -0.000 0.000 0.297 392 F C 2.663 178.432 175.800 -0.051 0.000 1.113 392 F CA 1.891 59.869 58.000 -0.036 0.000 1.218 392 F CB -1.093 37.894 39.000 -0.022 0.000 0.984 392 F HN 0.575 nan 8.300 nan 0.000 0.472 393 E N 0.511 120.802 120.200 0.151 0.000 2.219 393 E HA -0.118 4.232 4.350 0.000 0.000 0.198 393 E C 2.464 179.061 176.600 -0.006 0.000 0.998 393 E CA 1.296 57.744 56.400 0.079 0.000 0.818 393 E CB -0.866 28.930 29.700 0.160 0.000 0.741 393 E HN 0.317 nan 8.360 nan 0.000 0.477 394 G N 0.315 109.096 108.800 -0.032 0.000 2.459 394 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 394 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 394 G C 1.725 176.577 174.900 -0.080 0.000 1.183 394 G CA 1.399 46.450 45.100 -0.082 0.000 0.776 394 G HN 0.462 nan 8.290 nan 0.000 0.552 395 A N 1.246 124.042 122.820 -0.040 0.000 1.883 395 A HA -0.150 4.170 4.320 0.000 0.000 0.217 395 A C 2.321 179.849 177.584 -0.092 0.000 1.186 395 A CA 2.088 54.087 52.037 -0.064 0.000 0.624 395 A CB -0.622 18.378 19.000 -0.000 0.000 0.822 395 A HN 0.354 nan 8.150 nan 0.000 0.444 396 N N 0.184 118.830 118.700 -0.090 0.000 2.036 396 N HA -0.160 4.580 4.740 0.000 0.000 0.195 396 N C 1.752 177.203 175.510 -0.098 0.000 1.037 396 N CA 1.811 54.772 53.050 -0.148 0.000 0.855 396 N CB -0.820 37.575 38.487 -0.153 0.000 1.033 396 N HN 0.252 nan 8.380 nan 0.000 0.423 397 V N 1.600 121.462 119.914 -0.087 0.000 2.287 397 V HA -0.192 3.928 4.120 0.000 0.000 0.248 397 V C 2.476 178.511 176.094 -0.098 0.000 1.053 397 V CA 1.260 63.514 62.300 -0.076 0.000 1.027 397 V CB -0.570 31.198 31.823 -0.093 0.000 0.646 397 V HN 0.235 nan 8.190 nan 0.000 0.447 398 L N -1.423 119.690 121.223 -0.184 0.000 2.042 398 L HA -0.223 4.117 4.340 0.000 0.000 0.210 398 L C 2.336 178.898 176.870 -0.513 0.000 1.076 398 L CA 1.934 56.511 54.840 -0.439 0.000 0.749 398 L CB -0.559 41.146 42.059 -0.589 0.000 0.893 398 L HN 0.332 nan 8.230 nan 0.000 0.432 399 F N 0.989 120.705 119.950 -0.390 0.000 2.102 399 F HA -0.272 4.255 4.527 -0.000 0.000 0.298 399 F C 2.254 178.024 175.800 -0.051 0.000 1.105 399 F CA 1.872 59.733 58.000 -0.231 0.000 1.239 399 F CB -0.186 38.714 39.000 -0.166 0.000 0.991 399 F HN 0.130 nan 8.300 nan 0.000 0.474 400 D N -0.516 119.946 120.400 0.102 0.000 2.117 400 D HA -0.149 4.491 4.640 0.000 0.000 0.197 400 D C 2.317 178.682 176.300 0.108 0.000 0.987 400 D CA 2.097 56.166 54.000 0.115 0.000 0.829 400 D CB -0.776 40.080 40.800 0.093 0.000 0.961 400 D HN 0.340 nan 8.370 nan 0.000 0.460 401 T N -0.825 113.783 114.554 0.090 0.000 2.746 401 T HA -0.157 4.193 4.350 0.000 0.000 0.267 401 T C 1.734 176.664 174.700 0.383 0.000 1.039 401 T CA 0.809 63.037 62.100 0.213 0.000 1.142 401 T CB -0.398 68.621 68.868 0.250 0.000 0.866 401 T HN 0.162 nan 8.240 nan 0.000 0.444 402 W N 0.896 122.222 121.300 0.044 0.000 2.443 402 W HA 0.266 4.926 4.660 -0.000 0.000 0.296 402 W C 2.459 178.979 176.519 0.002 0.000 1.202 402 W CA -1.011 56.357 57.345 0.038 0.000 1.312 402 W CB -1.385 28.117 29.460 0.070 0.000 1.120 402 W HN 0.069 nan 8.180 nan 0.000 0.536 403 V N -0.105 119.890 119.914 0.135 0.000 2.379 403 V HA -0.288 3.832 4.120 0.000 0.000 0.245 403 V C 2.254 178.412 176.094 0.107 0.000 1.044 403 V CA 2.326 64.637 62.300 0.019 0.000 1.036 403 V CB -1.011 30.648 31.823 -0.274 0.000 0.664 403 V HN 0.167 nan 8.190 nan 0.000 0.453 404 H N 1.852 120.969 119.070 0.078 0.000 2.267 404 H HA -0.159 4.397 4.556 -0.000 0.000 0.291 404 H C -0.350 175.028 175.328 0.084 0.000 1.094 404 H CA 2.918 59.022 56.048 0.094 0.000 1.227 404 H CB -1.301 28.520 29.762 0.099 0.000 1.351 404 H HN 0.349 nan 8.280 nan 0.000 0.483 405 P HA -0.106 nan 4.420 nan 0.000 0.225 405 P C 1.521 178.763 177.300 -0.096 0.000 1.148 405 P CA 1.152 64.181 63.100 -0.119 0.000 0.779 405 P CB 0.008 31.717 31.700 0.015 0.000 0.780 406 L N -0.154 121.044 121.223 -0.040 0.000 2.068 406 L HA -0.086 4.254 4.340 0.000 0.000 0.204 406 L C 2.797 179.695 176.870 0.047 0.000 1.076 406 L CA 1.249 56.087 54.840 -0.005 0.000 0.753 406 L CB -1.158 40.902 42.059 0.002 0.000 0.910 406 L HN -0.102 nan 8.230 nan 0.000 0.439 407 V N -1.767 118.182 119.914 0.058 0.000 2.407 407 V HA -0.277 3.843 4.120 0.000 0.000 0.248 407 V C 2.521 178.607 176.094 -0.013 0.000 1.055 407 V CA 1.450 63.795 62.300 0.075 0.000 1.049 407 V CB -0.398 31.488 31.823 0.106 0.000 0.662 407 V HN 0.313 nan 8.190 nan 0.000 0.455 408 M N 1.334 120.858 119.600 -0.126 0.000 2.108 408 M HA -0.029 4.451 4.480 0.000 0.000 0.261 408 M C 2.422 178.691 176.300 -0.051 0.000 1.066 408 M CA 2.117 57.343 55.300 -0.124 0.000 1.107 408 M CB -2.112 30.349 32.600 -0.232 0.000 1.356 408 M HN 0.570 nan 8.290 nan 0.000 0.406 409 G N 0.265 109.038 108.800 -0.045 0.000 2.421 409 G HA2 -0.188 3.772 3.960 0.000 0.000 0.216 409 G HA3 -0.188 3.772 3.960 0.000 0.000 0.216 409 G C 1.550 176.459 174.900 0.014 0.000 1.171 409 G CA 0.596 45.683 45.100 -0.021 0.000 0.775 409 G HN 0.362 nan 8.290 nan 0.000 0.543 410 L N 0.738 121.977 121.223 0.027 0.000 2.042 410 L HA 0.014 4.354 4.340 0.000 0.000 0.210 410 L C 2.594 179.494 176.870 0.051 0.000 1.076 410 L CA 2.411 57.279 54.840 0.048 0.000 0.749 410 L CB -0.747 41.339 42.059 0.045 0.000 0.893 410 L HN 0.420 nan 8.230 nan 0.000 0.432 411 E N -0.933 119.284 120.200 0.029 0.000 2.031 411 E HA -0.221 4.129 4.350 0.000 0.000 0.193 411 E C 2.029 178.636 176.600 0.012 0.000 0.994 411 E CA 1.388 57.803 56.400 0.025 0.000 0.800 411 E CB 0.037 29.750 29.700 0.022 0.000 0.752 411 E HN 0.441 nan 8.360 nan 0.000 0.447 412 E N -0.217 119.991 120.200 0.013 0.000 2.058 412 E HA -0.236 4.114 4.350 0.000 0.000 0.194 412 E C 1.975 178.569 176.600 -0.011 0.000 0.997 412 E CA 1.432 57.834 56.400 0.002 0.000 0.801 412 E CB -0.652 29.052 29.700 0.007 0.000 0.746 412 E HN 0.437 nan 8.360 nan 0.000 0.450 413 H N 1.106 120.122 119.070 -0.091 0.000 2.254 413 H HA -0.087 4.469 4.556 -0.000 0.000 0.294 413 H C 2.298 177.498 175.328 -0.214 0.000 1.071 413 H CA 2.143 58.118 56.048 -0.122 0.000 1.228 413 H CB -0.565 29.139 29.762 -0.096 0.000 1.358 413 H HN 0.017 nan 8.280 nan 0.000 0.495 414 L N -0.499 120.568 121.223 -0.260 0.000 2.021 414 L HA -0.237 4.103 4.340 0.000 0.000 0.215 414 L C 2.831 179.209 176.870 -0.821 0.000 1.074 414 L CA 1.510 56.007 54.840 -0.573 0.000 0.760 414 L CB -0.611 41.298 42.059 -0.250 0.000 0.889 414 L HN 0.313 nan 8.230 nan 0.000 0.433 415 L N -0.487 120.545 121.223 -0.319 0.000 2.017 415 L HA -0.233 4.107 4.340 0.000 0.000 0.208 415 L C 2.869 179.645 176.870 -0.156 0.000 1.073 415 L CA 2.251 57.023 54.840 -0.114 0.000 0.745 415 L CB -0.442 41.616 42.059 -0.000 0.000 0.894 415 L HN 0.499 nan 8.230 nan 0.000 0.432 416 T N -3.580 110.861 114.554 -0.189 0.000 2.904 416 T HA -0.265 4.085 4.350 0.000 0.000 0.267 416 T C 1.865 176.427 174.700 -0.230 0.000 1.059 416 T CA 1.235 63.242 62.100 -0.154 0.000 1.137 416 T CB -0.438 68.360 68.868 -0.116 0.000 0.879 416 T HN 0.298 nan 8.240 nan 0.000 0.467 417 M N 0.621 119.963 119.600 -0.430 0.000 2.446 417 M HA 0.106 4.586 4.480 0.000 0.000 0.263 417 M C 0.010 176.076 176.300 -0.390 0.000 1.066 417 M CA 1.233 56.242 55.300 -0.484 0.000 1.087 417 M CB -0.361 31.817 32.600 -0.702 0.000 1.406 417 M HN 0.365 nan 8.290 nan 0.000 0.459 418 F N 0.884 120.786 119.950 -0.079 0.000 2.974 418 F HA 0.305 4.832 4.527 -0.000 0.000 0.292 418 F C 0.395 176.171 175.800 -0.040 0.000 1.209 418 F CA -0.897 57.072 58.000 -0.052 0.000 1.366 418 F CB -0.128 38.849 39.000 -0.040 0.000 1.033 418 F HN -0.103 nan 8.300 nan 0.000 0.516 419 R N 0.000 120.541 120.500 0.069 0.000 2.786 419 R HA 0.000 4.340 4.340 0.000 0.000 0.208 419 R CA 0.000 56.124 56.100 0.041 0.000 0.921 419 R CB 0.000 30.305 30.300 0.008 0.000 0.687 419 R HN 0.000 nan 8.270 nan 0.000 0.535