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 3gwz_1_B DATA FIRST_RESID 11 DATA SEQUENCE GTAARAAAEE TVNDILQGAW KARAIHVAVE LGVPELLQEG PRTATALAEA DATA SEQUENCE TGAHEQTLRR LLRLLATVGV FDDLGHDDLF AQNALSAVLL PDPASPVATD DATA SEQUENCE ARFQAAPWHW RAWEQLTHSV RTGEASFDVA NGTSFWQLTH EDPKARELFN DATA SEQUENCE RAXGSVSLTE AGQVAAAYDF SGAATAVDIG GGRGSLXAAV LDAFPGLRGT DATA SEQUENCE LLERPPVAEE ARELLTGRGL ADRCEILPGD FFETIPDGAD VYLIKHVLHD DATA SEQUENCE WDDDDVVRIL RRIATAXKPD SRLLVIDNLI DERPAASTLF VDLLLLVLVG DATA SEQUENCE GAERSESEFA ALLEKSGLRV ERSLPCGAGP VRIVEIRRA 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 11 G C 0.000 174.900 174.900 0.001 0.000 0.946 11 G CA 0.000 45.100 45.100 0.001 0.000 0.502 12 T N 0.297 114.852 114.554 0.001 0.000 3.072 12 T HA 0.364 4.715 4.350 0.000 0.000 0.266 12 T C 2.246 176.947 174.700 0.001 0.000 1.127 12 T CA 1.947 64.048 62.100 0.001 0.000 1.107 12 T CB 0.071 68.940 68.868 0.002 0.000 0.910 12 T HN 0.997 nan 8.240 nan 0.000 0.513 13 A N 1.246 124.067 122.820 0.001 0.000 1.970 13 A HA 0.563 4.883 4.320 0.000 0.000 0.216 13 A C 2.691 180.275 177.584 0.000 0.000 1.170 13 A CA 1.107 53.145 52.037 0.001 0.000 0.645 13 A CB -1.034 17.967 19.000 0.001 0.000 0.816 13 A HN 0.661 nan 8.150 nan 0.000 0.447 14 A N -0.183 122.637 122.820 0.000 0.000 1.929 14 A HA -0.068 4.252 4.320 0.000 0.000 0.216 14 A C 2.213 179.797 177.584 -0.001 0.000 1.176 14 A CA 1.437 53.474 52.037 -0.001 0.000 0.628 14 A CB -0.427 18.572 19.000 -0.001 0.000 0.816 14 A HN 0.503 nan 8.150 nan 0.000 0.444 15 R N -0.316 120.184 120.500 -0.001 0.000 2.092 15 R HA -0.069 4.271 4.340 0.000 0.000 0.231 15 R C 2.259 178.558 176.300 -0.001 0.000 1.119 15 R CA 1.302 57.402 56.100 -0.001 0.000 0.970 15 R CB -0.352 29.948 30.300 -0.000 0.000 0.864 15 R HN 0.435 nan 8.270 nan 0.000 0.440 16 A N 0.744 123.564 122.820 -0.001 0.000 1.902 16 A HA -0.120 4.200 4.320 0.000 0.000 0.217 16 A C 2.339 179.921 177.584 -0.002 0.000 1.181 16 A CA 1.714 53.751 52.037 -0.001 0.000 0.623 16 A CB -0.776 18.224 19.000 0.001 0.000 0.818 16 A HN 0.521 nan 8.150 nan 0.000 0.443 17 A N -0.245 122.574 122.820 -0.003 0.000 1.933 17 A HA 0.188 4.508 4.320 0.000 0.000 0.218 17 A C 2.492 180.072 177.584 -0.006 0.000 1.175 17 A CA 2.004 54.038 52.037 -0.004 0.000 0.628 17 A CB -0.965 18.033 19.000 -0.003 0.000 0.814 17 A HN 1.048 nan 8.150 nan 0.000 0.444 18 A N -0.126 122.691 122.820 -0.005 0.000 1.902 18 A HA -0.174 4.146 4.320 0.000 0.000 0.217 18 A C 1.913 179.491 177.584 -0.010 0.000 1.181 18 A CA 1.706 53.738 52.037 -0.007 0.000 0.623 18 A CB -0.510 18.486 19.000 -0.005 0.000 0.818 18 A HN 0.633 nan 8.150 nan 0.000 0.443 19 E N -0.718 119.477 120.200 -0.008 0.000 2.072 19 E HA -0.202 4.148 4.350 0.000 0.000 0.191 19 E C 2.076 178.667 176.600 -0.015 0.000 0.985 19 E CA 1.199 57.593 56.400 -0.010 0.000 0.801 19 E CB -0.136 29.561 29.700 -0.005 0.000 0.750 19 E HN 0.801 nan 8.360 nan 0.000 0.452 20 E N 0.250 120.443 120.200 -0.013 0.000 2.077 20 E HA -0.172 4.178 4.350 0.000 0.000 0.193 20 E C 1.828 178.412 176.600 -0.025 0.000 0.989 20 E CA 1.495 57.885 56.400 -0.017 0.000 0.800 20 E CB 0.123 29.817 29.700 -0.011 0.000 0.746 20 E HN 0.124 nan 8.360 nan 0.000 0.452 21 T N 0.319 114.860 114.554 -0.021 0.000 2.720 21 T HA -0.135 4.215 4.350 0.000 0.000 0.268 21 T C 1.883 176.562 174.700 -0.035 0.000 1.037 21 T CA 1.394 63.479 62.100 -0.025 0.000 1.144 21 T CB -0.140 68.718 68.868 -0.016 0.000 0.864 21 T HN 0.036 nan 8.240 nan 0.000 0.444 22 V N 1.895 121.790 119.914 -0.033 0.000 2.453 22 V HA -0.112 4.008 4.120 0.000 0.000 0.247 22 V C 2.432 178.486 176.094 -0.066 0.000 1.048 22 V CA 1.506 63.781 62.300 -0.041 0.000 1.049 22 V CB -0.701 31.104 31.823 -0.030 0.000 0.672 22 V HN 0.418 nan 8.190 nan 0.000 0.457 23 N N 0.607 119.270 118.700 -0.062 0.000 2.120 23 N HA -0.185 4.555 4.740 0.000 0.000 0.188 23 N C 1.484 176.915 175.510 -0.131 0.000 1.024 23 N CA 1.550 54.547 53.050 -0.088 0.000 0.852 23 N CB -0.232 38.221 38.487 -0.056 0.000 1.003 23 N HN 0.414 nan 8.380 nan 0.000 0.424 24 D N -0.045 120.297 120.400 -0.098 0.000 2.144 24 D HA -0.100 4.540 4.640 0.000 0.000 0.199 24 D C 1.937 178.152 176.300 -0.141 0.000 0.984 24 D CA 0.670 54.605 54.000 -0.108 0.000 0.834 24 D CB -0.180 40.579 40.800 -0.067 0.000 0.955 24 D HN 0.409 nan 8.370 nan 0.000 0.465 25 I N 0.467 120.964 120.570 -0.121 0.000 2.179 25 I HA -0.240 3.930 4.170 0.000 0.000 0.242 25 I C 2.386 178.383 176.117 -0.199 0.000 1.088 25 I CA 0.685 61.910 61.300 -0.124 0.000 1.357 25 I CB -0.159 37.796 38.000 -0.075 0.000 1.051 25 I HN -0.006 nan 8.210 nan 0.000 0.409 26 L N 0.000 121.083 121.223 -0.234 0.000 2.012 26 L HA -0.256 4.084 4.340 0.000 0.000 0.210 26 L C 2.552 179.020 176.870 -0.671 0.000 1.073 26 L CA 1.576 56.207 54.840 -0.349 0.000 0.748 26 L CB -0.757 41.129 42.059 -0.289 0.000 0.891 26 L HN 0.325 nan 8.230 nan 0.000 0.431 27 Q N -0.180 119.206 119.800 -0.689 0.000 2.364 27 Q HA -0.103 4.237 4.340 0.000 0.000 0.207 27 Q C 2.235 177.926 176.000 -0.515 0.000 0.970 27 Q CA 0.948 56.216 55.803 -0.892 0.000 0.888 27 Q CB -0.284 28.182 28.738 -0.454 0.000 0.951 27 Q HN 0.625 nan 8.270 nan 0.000 0.469 28 G N 0.964 109.560 108.800 -0.342 0.000 2.448 28 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 28 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 28 G C 1.457 176.258 174.900 -0.164 0.000 1.127 28 G CA 0.777 45.755 45.100 -0.204 0.000 0.766 28 G HN 0.412 nan 8.290 nan 0.000 0.552 29 A N 0.512 123.203 122.820 -0.216 0.000 1.902 29 A HA -0.027 4.293 4.320 0.000 0.000 0.217 29 A C 2.156 179.905 177.584 0.275 0.000 1.181 29 A CA 1.550 53.609 52.037 0.037 0.000 0.623 29 A CB -0.556 18.490 19.000 0.076 0.000 0.818 29 A HN 0.472 nan 8.150 nan 0.000 0.443 30 W N 0.248 121.579 121.300 0.052 0.000 2.436 30 W HA 0.023 4.683 4.660 0.000 0.000 0.284 30 W C 2.119 178.594 176.519 -0.075 0.000 1.225 30 W CA 0.736 58.075 57.345 -0.011 0.000 1.271 30 W CB -0.846 28.609 29.460 -0.008 0.000 1.114 30 W HN 0.415 nan 8.180 nan 0.000 0.559 31 K N 0.794 121.259 120.400 0.109 0.000 2.057 31 K HA -0.113 4.207 4.320 0.000 0.000 0.207 31 K C 2.203 178.748 176.600 -0.092 0.000 1.049 31 K CA 1.795 58.084 56.287 0.004 0.000 0.931 31 K CB -0.272 32.207 32.500 -0.034 0.000 0.714 31 K HN -0.054 nan 8.250 nan 0.000 0.440 32 A N 1.390 124.133 122.820 -0.127 0.000 1.883 32 A HA -0.194 4.126 4.320 0.000 0.000 0.217 32 A C 2.137 179.350 177.584 -0.618 0.000 1.186 32 A CA 1.746 53.595 52.037 -0.315 0.000 0.624 32 A CB -0.543 18.348 19.000 -0.182 0.000 0.822 32 A HN 0.290 nan 8.150 nan 0.000 0.444 33 R N -0.116 120.169 120.500 -0.359 0.000 2.115 33 R HA 0.019 4.359 4.340 0.000 0.000 0.230 33 R C 2.140 178.273 176.300 -0.279 0.000 1.111 33 R CA 1.575 57.419 56.100 -0.426 0.000 0.976 33 R CB -0.721 29.295 30.300 -0.473 0.000 0.870 33 R HN 0.440 nan 8.270 nan 0.000 0.445 34 A N 0.191 122.906 122.820 -0.175 0.000 1.933 34 A HA -0.096 4.224 4.320 0.000 0.000 0.218 34 A C 2.180 179.711 177.584 -0.089 0.000 1.175 34 A CA 1.396 53.371 52.037 -0.102 0.000 0.628 34 A CB -0.504 18.470 19.000 -0.042 0.000 0.814 34 A HN 0.340 nan 8.150 nan 0.000 0.444 35 I N -1.145 119.335 120.570 -0.150 0.000 2.202 35 I HA -0.279 3.891 4.170 0.000 0.000 0.242 35 I C 2.380 178.472 176.117 -0.042 0.000 1.091 35 I CA 1.601 62.837 61.300 -0.106 0.000 1.368 35 I CB -0.661 37.244 38.000 -0.159 0.000 1.058 35 I HN 0.494 nan 8.210 nan 0.000 0.410 36 H N -0.289 118.727 119.070 -0.090 0.000 2.319 36 H HA -0.180 4.376 4.556 0.000 0.000 0.297 36 H C 2.376 177.638 175.328 -0.109 0.000 1.097 36 H CA 1.493 57.469 56.048 -0.119 0.000 1.285 36 H CB -0.096 29.550 29.762 -0.194 0.000 1.368 36 H HN 0.118 nan 8.280 nan 0.000 0.495 37 V N 0.896 120.810 119.914 0.000 0.000 2.358 37 V HA -0.262 3.858 4.120 0.000 0.000 0.246 37 V C 2.677 178.763 176.094 -0.012 0.000 1.047 37 V CA 1.521 63.798 62.300 -0.038 0.000 1.035 37 V CB -0.885 30.892 31.823 -0.078 0.000 0.658 37 V HN 0.556 nan 8.190 nan 0.000 0.452 38 A N 0.635 123.465 122.820 0.016 0.000 1.908 38 A HA -0.173 4.147 4.320 0.000 0.000 0.218 38 A C 2.406 180.033 177.584 0.073 0.000 1.181 38 A CA 2.377 54.453 52.037 0.064 0.000 0.627 38 A CB -0.755 18.363 19.000 0.197 0.000 0.818 38 A HN 0.648 nan 8.150 nan 0.000 0.445 39 V N -2.114 117.838 119.914 0.063 0.000 2.453 39 V HA -0.164 3.956 4.120 0.000 0.000 0.247 39 V C 2.106 178.219 176.094 0.032 0.000 1.048 39 V CA 2.260 64.593 62.300 0.055 0.000 1.049 39 V CB -0.889 30.967 31.823 0.056 0.000 0.672 39 V HN 0.645 nan 8.190 nan 0.000 0.457 40 E N 0.554 120.762 120.200 0.012 0.000 2.077 40 E HA -0.167 4.183 4.350 0.000 0.000 0.193 40 E C 2.125 178.722 176.600 -0.004 0.000 0.989 40 E CA 1.776 58.172 56.400 -0.006 0.000 0.800 40 E CB -0.198 29.481 29.700 -0.034 0.000 0.746 40 E HN 0.713 nan 8.360 nan 0.000 0.452 41 L N -0.708 120.510 121.223 -0.008 0.000 2.240 41 L HA 0.071 4.411 4.340 0.000 0.000 0.211 41 L C 1.442 178.309 176.870 -0.005 0.000 1.106 41 L CA 0.608 55.438 54.840 -0.016 0.000 0.793 41 L CB -0.064 41.975 42.059 -0.035 0.000 0.927 41 L HN 0.437 nan 8.230 nan 0.000 0.446 42 G N -0.530 108.278 108.800 0.013 0.000 2.203 42 G HA2 -0.218 3.742 3.960 0.000 0.000 0.231 42 G HA3 -0.218 3.742 3.960 0.000 0.000 0.231 42 G C 0.584 175.499 174.900 0.026 0.000 1.058 42 G CA 0.178 45.293 45.100 0.025 0.000 0.781 42 G HN 0.065 nan 8.290 nan 0.000 0.496 43 V N 0.398 120.331 119.914 0.032 0.000 2.307 43 V HA -0.118 4.002 4.120 0.000 0.000 0.245 43 V C 0.885 177.034 176.094 0.092 0.000 1.045 43 V CA 2.583 64.884 62.300 0.001 0.000 1.024 43 V CB -0.892 30.869 31.823 -0.103 0.000 0.651 43 V HN 0.407 nan 8.190 nan 0.000 0.449 44 P HA -0.208 nan 4.420 nan 0.000 0.216 44 P C 1.588 178.967 177.300 0.131 0.000 1.153 44 P CA 1.696 64.947 63.100 0.251 0.000 0.858 44 P CB -0.154 31.645 31.700 0.165 0.000 0.789 45 E N -0.146 120.103 120.200 0.083 0.000 2.409 45 E HA -0.096 4.254 4.350 0.000 0.000 0.198 45 E C 1.453 178.078 176.600 0.042 0.000 1.024 45 E CA 0.675 57.108 56.400 0.054 0.000 0.861 45 E CB -0.880 28.844 29.700 0.041 0.000 0.788 45 E HN 0.277 nan 8.360 nan 0.000 0.521 46 L N 0.456 121.701 121.223 0.037 0.000 2.567 46 L HA 0.142 4.482 4.340 0.000 0.000 0.225 46 L C 1.630 178.514 176.870 0.025 0.000 1.119 46 L CA 0.093 54.944 54.840 0.018 0.000 0.871 46 L CB 0.190 42.244 42.059 -0.008 0.000 1.036 46 L HN 0.156 nan 8.230 nan 0.000 0.459 47 L N -0.739 120.515 121.223 0.052 0.000 2.818 47 L HA 0.126 4.466 4.340 0.000 0.000 0.243 47 L C 1.590 178.498 176.870 0.064 0.000 1.185 47 L CA 0.027 54.906 54.840 0.065 0.000 0.988 47 L CB 0.182 42.311 42.059 0.116 0.000 1.292 47 L HN 0.258 nan 8.230 nan 0.000 0.519 48 Q N 0.292 120.122 119.800 0.049 0.000 2.432 48 Q HA -0.019 4.321 4.340 0.000 0.000 0.205 48 Q C 0.269 176.288 176.000 0.033 0.000 0.945 48 Q CA 0.703 56.531 55.803 0.042 0.000 0.924 48 Q CB 0.355 29.114 28.738 0.036 0.000 1.016 48 Q HN 0.491 nan 8.270 nan 0.000 0.503 49 E N 0.372 120.590 120.200 0.029 0.000 3.105 49 E HA 0.343 4.693 4.350 0.000 0.000 0.219 49 E C -0.256 176.358 176.600 0.023 0.000 1.064 49 E CA -0.315 56.098 56.400 0.023 0.000 1.342 49 E CB 0.965 30.675 29.700 0.018 0.000 1.295 49 E HN 0.305 nan 8.360 nan 0.000 0.438 50 G N 2.001 110.818 108.800 0.028 0.000 2.712 50 G HA2 -0.177 3.783 3.960 0.000 0.000 0.683 50 G HA3 -0.177 3.783 3.960 0.000 0.000 0.683 50 G C -2.831 172.086 174.900 0.028 0.000 1.320 50 G CA -1.366 43.750 45.100 0.027 0.000 0.847 50 G HN 0.074 nan 8.290 nan 0.000 0.553 51 P HA 0.443 nan 4.420 nan 0.000 0.270 51 P C -0.133 177.173 177.300 0.010 0.000 1.223 51 P CA -0.046 63.064 63.100 0.017 0.000 0.785 51 P CB 0.511 32.202 31.700 -0.016 0.000 0.923 52 R N -0.077 120.436 120.500 0.021 0.000 2.771 52 R HA 0.463 4.803 4.340 0.000 0.000 0.274 52 R C -0.239 176.086 176.300 0.041 0.000 0.987 52 R CA -0.614 55.494 56.100 0.014 0.000 0.908 52 R CB 1.370 31.671 30.300 0.001 0.000 1.213 52 R HN 0.495 nan 8.270 nan 0.000 0.468 53 T N -1.789 112.780 114.554 0.024 0.000 2.868 53 T HA 0.279 4.629 4.350 0.000 0.000 0.292 53 T C 1.450 176.186 174.700 0.061 0.000 1.028 53 T CA -0.026 62.105 62.100 0.053 0.000 1.059 53 T CB 1.305 70.180 68.868 0.012 0.000 0.991 53 T HN 0.582 nan 8.240 nan 0.000 0.531 54 A N 1.901 124.791 122.820 0.117 0.000 1.978 54 A HA -0.038 4.282 4.320 0.000 0.000 0.220 54 A C 2.430 179.980 177.584 -0.057 0.000 1.170 54 A CA 2.028 54.053 52.037 -0.021 0.000 0.636 54 A CB -1.665 17.334 19.000 -0.001 0.000 0.810 54 A HN 0.940 nan 8.150 nan 0.000 0.448 55 T N 0.279 114.815 114.554 -0.029 0.000 2.708 55 T HA -0.027 4.323 4.350 0.000 0.000 0.266 55 T C 2.244 176.915 174.700 -0.048 0.000 1.037 55 T CA 1.650 63.721 62.100 -0.047 0.000 1.146 55 T CB -0.449 68.398 68.868 -0.034 0.000 0.865 55 T HN 0.604 nan 8.240 nan 0.000 0.435 56 A N 1.097 123.896 122.820 -0.035 0.000 1.898 56 A HA 0.076 4.396 4.320 0.000 0.000 0.216 56 A C 2.312 179.868 177.584 -0.047 0.000 1.181 56 A CA 1.063 53.080 52.037 -0.034 0.000 0.620 56 A CB -0.809 18.178 19.000 -0.022 0.000 0.819 56 A HN 0.462 nan 8.150 nan 0.000 0.442 57 L N -0.728 120.456 121.223 -0.065 0.000 2.046 57 L HA -0.181 4.159 4.340 0.000 0.000 0.208 57 L C 3.073 179.889 176.870 -0.091 0.000 1.077 57 L CA 1.072 55.857 54.840 -0.092 0.000 0.747 57 L CB -0.543 41.425 42.059 -0.152 0.000 0.896 57 L HN 0.422 nan 8.230 nan 0.000 0.432 58 A N -0.338 122.425 122.820 -0.095 0.000 1.902 58 A HA -0.248 4.072 4.320 0.000 0.000 0.217 58 A C 2.294 179.842 177.584 -0.061 0.000 1.181 58 A CA 1.798 53.783 52.037 -0.086 0.000 0.623 58 A CB -0.482 18.457 19.000 -0.100 0.000 0.818 58 A HN 0.465 nan 8.150 nan 0.000 0.443 59 E N -0.165 120.003 120.200 -0.054 0.000 2.072 59 E HA -0.115 4.235 4.350 0.000 0.000 0.191 59 E C 2.129 178.710 176.600 -0.032 0.000 0.985 59 E CA 0.954 57.331 56.400 -0.039 0.000 0.801 59 E CB -0.237 29.442 29.700 -0.034 0.000 0.750 59 E HN 0.530 nan 8.360 nan 0.000 0.452 60 A N 0.307 123.107 122.820 -0.034 0.000 1.972 60 A HA -0.154 4.166 4.320 0.000 0.000 0.219 60 A C 2.269 179.837 177.584 -0.026 0.000 1.169 60 A CA 2.114 54.135 52.037 -0.027 0.000 0.635 60 A CB -0.618 18.366 19.000 -0.027 0.000 0.810 60 A HN 0.479 nan 8.150 nan 0.000 0.446 61 T N -5.372 109.161 114.554 -0.035 0.000 3.023 61 T HA 0.426 4.776 4.350 0.000 0.000 0.253 61 T C 1.228 175.912 174.700 -0.027 0.000 1.038 61 T CA 1.034 63.115 62.100 -0.032 0.000 0.962 61 T CB 0.245 69.086 68.868 -0.046 0.000 1.018 61 T HN 1.713 nan 8.240 nan 0.000 0.521 62 G N 1.270 110.055 108.800 -0.026 0.000 2.182 62 G HA2 0.091 4.051 3.960 0.000 0.000 0.248 62 G HA3 0.091 4.051 3.960 0.000 0.000 0.248 62 G C 0.134 175.025 174.900 -0.015 0.000 1.042 62 G CA -0.150 44.940 45.100 -0.018 0.000 0.775 62 G HN 1.135 nan 8.290 nan 0.000 0.501 63 A N -0.223 122.583 122.820 -0.025 0.000 2.294 63 A HA 0.730 5.050 4.320 0.000 0.000 0.330 63 A C 0.345 177.936 177.584 0.012 0.000 1.133 63 A CA -0.403 51.626 52.037 -0.013 0.000 0.836 63 A CB 0.613 19.586 19.000 -0.045 0.000 1.190 63 A HN 0.801 nan 8.150 nan 0.000 0.492 64 H N 0.970 120.005 119.070 -0.057 0.000 2.899 64 H HA 0.034 4.590 4.556 0.000 0.000 0.303 64 H C 1.050 176.344 175.328 -0.056 0.000 1.042 64 H CA 0.832 56.849 56.048 -0.051 0.000 1.479 64 H CB 0.772 30.504 29.762 -0.049 0.000 1.493 64 H HN 1.000 nan 8.280 nan 0.000 0.534 65 E N 3.365 123.319 120.200 -0.410 0.000 2.048 65 E HA -0.333 4.017 4.350 0.000 0.000 0.202 65 E C 1.634 178.089 176.600 -0.242 0.000 1.021 65 E CA 1.711 57.941 56.400 -0.283 0.000 0.825 65 E CB 0.144 29.693 29.700 -0.253 0.000 0.756 65 E HN 0.673 nan 8.360 nan 0.000 0.454 66 Q N 0.075 119.668 119.800 -0.345 0.000 2.167 66 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 66 Q C 1.901 177.908 176.000 0.011 0.000 0.970 66 Q CA 2.274 58.013 55.803 -0.106 0.000 0.855 66 Q CB -0.392 28.328 28.738 -0.031 0.000 0.911 66 Q HN 0.311 nan 8.270 nan 0.000 0.438 67 T N 0.521 115.154 114.554 0.133 0.000 2.896 67 T HA -0.054 4.296 4.350 0.000 0.000 0.263 67 T C 1.510 176.203 174.700 -0.012 0.000 1.050 67 T CA 0.897 63.060 62.100 0.105 0.000 1.140 67 T CB -0.234 68.730 68.868 0.159 0.000 0.877 67 T HN 0.225 nan 8.240 nan 0.000 0.457 68 L N 1.615 122.807 121.223 -0.052 0.000 2.093 68 L HA 0.095 4.435 4.340 0.000 0.000 0.208 68 L C 2.490 179.244 176.870 -0.193 0.000 1.085 68 L CA 1.612 56.373 54.840 -0.132 0.000 0.755 68 L CB -0.541 41.427 42.059 -0.152 0.000 0.904 68 L HN 0.065 nan 8.230 nan 0.000 0.435 69 R N -0.646 119.768 120.500 -0.143 0.000 2.073 69 R HA -0.184 4.156 4.340 0.000 0.000 0.234 69 R C 2.413 178.670 176.300 -0.072 0.000 1.134 69 R CA 1.672 57.702 56.100 -0.117 0.000 0.952 69 R CB -0.170 30.121 30.300 -0.014 0.000 0.850 69 R HN 0.314 nan 8.270 nan 0.000 0.433 70 R N 0.185 120.661 120.500 -0.040 0.000 2.083 70 R HA -0.166 4.174 4.340 0.000 0.000 0.237 70 R C 2.398 178.674 176.300 -0.041 0.000 1.137 70 R CA 1.657 57.746 56.100 -0.017 0.000 0.951 70 R CB -0.596 29.698 30.300 -0.010 0.000 0.851 70 R HN 0.191 nan 8.270 nan 0.000 0.434 71 L N 0.957 122.132 121.223 -0.080 0.000 2.012 71 L HA -0.179 4.161 4.340 0.000 0.000 0.210 71 L C 2.000 178.805 176.870 -0.108 0.000 1.073 71 L CA 1.710 56.498 54.840 -0.086 0.000 0.748 71 L CB -0.277 41.718 42.059 -0.106 0.000 0.891 71 L HN 0.169 nan 8.230 nan 0.000 0.431 72 L N -1.332 119.736 121.223 -0.258 0.000 2.093 72 L HA -0.165 4.175 4.340 0.000 0.000 0.208 72 L C 2.703 179.519 176.870 -0.091 0.000 1.085 72 L CA 1.054 55.643 54.840 -0.418 0.000 0.755 72 L CB -0.475 40.841 42.059 -1.238 0.000 0.904 72 L HN 0.200 nan 8.230 nan 0.000 0.435 73 R N -0.272 120.252 120.500 0.040 0.000 2.092 73 R HA -0.162 4.178 4.340 0.000 0.000 0.231 73 R C 2.204 178.582 176.300 0.131 0.000 1.119 73 R CA 1.123 57.352 56.100 0.215 0.000 0.970 73 R CB -0.363 30.050 30.300 0.188 0.000 0.864 73 R HN 0.183 nan 8.270 nan 0.000 0.440 74 L N 0.973 122.240 121.223 0.074 0.000 2.005 74 L HA -0.127 4.213 4.340 0.000 0.000 0.207 74 L C 1.869 178.788 176.870 0.081 0.000 1.072 74 L CA 1.689 56.569 54.840 0.068 0.000 0.744 74 L CB -0.454 41.633 42.059 0.047 0.000 0.895 74 L HN 0.118 nan 8.230 nan 0.000 0.433 75 L N -0.296 120.982 121.223 0.091 0.000 2.042 75 L HA -0.210 4.130 4.340 0.000 0.000 0.210 75 L C 2.707 179.662 176.870 0.143 0.000 1.076 75 L CA 1.336 56.247 54.840 0.119 0.000 0.749 75 L CB -0.913 41.268 42.059 0.204 0.000 0.893 75 L HN 0.438 nan 8.230 nan 0.000 0.432 76 A N -0.056 122.886 122.820 0.203 0.000 1.933 76 A HA -0.232 4.088 4.320 0.000 0.000 0.218 76 A C 2.399 180.055 177.584 0.120 0.000 1.175 76 A CA 2.189 54.349 52.037 0.204 0.000 0.628 76 A CB -1.003 18.170 19.000 0.288 0.000 0.814 76 A HN 0.547 nan 8.150 nan 0.000 0.444 77 T N -1.843 112.772 114.554 0.102 0.000 2.962 77 T HA -0.042 4.308 4.350 0.000 0.000 0.270 77 T C 1.143 175.871 174.700 0.047 0.000 1.088 77 T CA 1.494 63.634 62.100 0.067 0.000 1.127 77 T CB -0.730 68.174 68.868 0.061 0.000 0.883 77 T HN 0.868 nan 8.240 nan 0.000 0.493 78 V N -2.543 117.398 119.914 0.045 0.000 3.177 78 V HA 0.782 4.902 4.120 0.000 0.000 0.342 78 V C 1.498 177.597 176.094 0.009 0.000 1.379 78 V CA -0.161 62.152 62.300 0.020 0.000 1.191 78 V CB -0.795 31.034 31.823 0.010 0.000 1.167 78 V HN 0.671 nan 8.190 nan 0.000 0.471 79 G N 0.059 108.873 108.800 0.023 0.000 2.175 79 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 79 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 79 G C 0.014 174.905 174.900 -0.015 0.000 0.982 79 G CA -0.031 45.074 45.100 0.008 0.000 0.641 79 G HN 0.941 nan 8.290 nan 0.000 0.527 80 V N 1.397 121.301 119.914 -0.018 0.000 2.347 80 V HA 0.743 4.863 4.120 0.000 0.000 0.280 80 V C 0.574 176.644 176.094 -0.040 0.000 1.021 80 V CA -0.232 61.984 62.300 -0.140 0.000 0.847 80 V CB -0.199 31.508 31.823 -0.193 0.000 0.990 80 V HN 0.735 nan 8.190 nan 0.000 0.444 81 F N 1.794 121.765 119.950 0.036 0.000 2.182 81 F HA -0.170 4.357 4.527 0.000 0.000 0.323 81 F C 0.092 175.950 175.800 0.097 0.000 1.276 81 F CA 0.070 58.114 58.000 0.072 0.000 0.933 81 F CB -0.150 38.905 39.000 0.092 0.000 4.109 81 F HN 0.471 nan 8.300 nan 0.000 0.171 82 D N 1.486 122.077 120.400 0.318 0.000 2.256 82 D HA 0.234 4.874 4.640 0.000 0.000 0.240 82 D C -0.784 175.596 176.300 0.133 0.000 1.062 82 D CA -0.248 53.857 54.000 0.175 0.000 0.832 82 D CB 1.417 42.275 40.800 0.096 0.000 1.135 82 D HN 0.365 nan 8.370 nan 0.000 0.484 83 D N 2.911 123.336 120.400 0.041 0.000 2.347 83 D HA 0.062 4.702 4.640 0.000 0.000 0.235 83 D C 0.865 177.005 176.300 -0.267 0.000 1.149 83 D CA -0.450 53.389 54.000 -0.269 0.000 0.850 83 D CB 1.014 41.746 40.800 -0.114 0.000 1.061 83 D HN 0.090 nan 8.370 nan 0.000 0.487 84 L N 3.549 124.543 121.223 -0.381 0.000 2.275 84 L HA 0.130 4.470 4.340 0.000 0.000 0.215 84 L C 2.192 178.964 176.870 -0.164 0.000 1.119 84 L CA 1.344 56.036 54.840 -0.247 0.000 0.790 84 L CB -0.572 41.272 42.059 -0.358 0.000 0.919 84 L HN 0.838 nan 8.230 nan 0.000 0.443 85 G N -1.175 107.477 108.800 -0.248 0.000 2.157 85 G HA2 -0.293 3.667 3.960 0.000 0.000 0.248 85 G HA3 -0.293 3.667 3.960 0.000 0.000 0.248 85 G C 0.208 175.103 174.900 -0.010 0.000 0.979 85 G CA 0.418 45.455 45.100 -0.105 0.000 0.650 85 G HN 0.708 nan 8.290 nan 0.000 0.529 86 H N -3.429 115.560 119.070 -0.135 0.000 3.046 86 H HA 0.616 5.172 4.556 0.000 0.000 0.361 86 H C 0.199 175.467 175.328 -0.099 0.000 1.235 86 H CA -0.323 55.668 56.048 -0.095 0.000 1.146 86 H CB 0.955 30.677 29.762 -0.067 0.000 1.859 86 H HN -0.055 nan 8.280 nan 0.000 0.548 87 D N 0.927 121.319 120.400 -0.013 0.000 2.983 87 D HA -0.215 4.425 4.640 0.000 0.000 0.225 87 D C -0.129 176.106 176.300 -0.107 0.000 1.174 87 D CA 1.884 55.862 54.000 -0.038 0.000 0.831 87 D CB -0.745 40.072 40.800 0.028 0.000 1.104 87 D HN 0.939 nan 8.370 nan 0.000 0.421 88 D N -1.189 119.131 120.400 -0.134 0.000 3.041 88 D HA -0.212 4.429 4.640 0.000 0.000 0.220 88 D C -0.183 176.035 176.300 -0.136 0.000 1.157 88 D CA 0.626 54.573 54.000 -0.088 0.000 0.876 88 D CB -1.011 39.789 40.800 0.001 0.000 1.107 88 D HN 0.491 nan 8.370 nan 0.000 0.422 89 L N 0.195 121.213 121.223 -0.341 0.000 2.326 89 L HA 0.476 4.816 4.340 0.000 0.000 0.278 89 L C 0.429 176.978 176.870 -0.534 0.000 1.092 89 L CA -0.389 54.267 54.840 -0.307 0.000 0.810 89 L CB 0.629 42.481 42.059 -0.344 0.000 1.153 89 L HN -0.109 nan 8.230 nan 0.000 0.439 90 F N 1.403 121.277 119.950 -0.126 0.000 2.561 90 F HA 0.766 5.293 4.527 0.000 0.000 0.321 90 F C 0.274 176.037 175.800 -0.061 0.000 1.065 90 F CA -0.631 57.308 58.000 -0.103 0.000 0.934 90 F CB 1.963 40.860 39.000 -0.171 0.000 1.215 90 F HN 0.432 nan 8.300 nan 0.000 0.471 91 A N 1.502 124.424 122.820 0.170 0.000 2.469 91 A HA 0.678 4.998 4.320 0.000 0.000 0.299 91 A C -1.137 176.591 177.584 0.240 0.000 1.098 91 A CA -0.837 51.285 52.037 0.142 0.000 0.737 91 A CB 1.538 20.583 19.000 0.076 0.000 1.312 91 A HN 0.658 nan 8.150 nan 0.000 0.414 92 Q N 0.876 120.796 119.800 0.200 0.000 2.364 92 Q HA 0.349 4.689 4.340 0.000 0.000 0.267 92 Q C 0.024 176.098 176.000 0.123 0.000 0.999 92 Q CA 0.526 56.449 55.803 0.201 0.000 0.886 92 Q CB 0.439 29.253 28.738 0.127 0.000 1.243 92 Q HN 0.888 nan 8.270 nan 0.000 0.415 93 N N 1.343 120.086 118.700 0.072 0.000 3.038 93 N HA 0.451 5.191 4.740 0.000 0.000 0.307 93 N C -0.218 175.280 175.510 -0.019 0.000 1.441 93 N CA -0.120 52.946 53.050 0.027 0.000 0.772 93 N CB 0.069 38.577 38.487 0.034 0.000 1.651 93 N HN 0.425 nan 8.380 nan 0.000 0.593 94 A N 0.071 122.880 122.820 -0.018 0.000 1.883 94 A HA -0.050 4.270 4.320 0.000 0.000 0.217 94 A C 2.048 179.599 177.584 -0.055 0.000 1.186 94 A CA 1.453 53.474 52.037 -0.026 0.000 0.624 94 A CB -1.112 17.878 19.000 -0.017 0.000 0.822 94 A HN 0.581 nan 8.150 nan 0.000 0.444 95 L N 0.171 121.346 121.223 -0.080 0.000 2.056 95 L HA -0.152 4.188 4.340 0.000 0.000 0.207 95 L C 3.030 179.784 176.870 -0.193 0.000 1.078 95 L CA 1.707 56.476 54.840 -0.118 0.000 0.749 95 L CB -0.695 41.292 42.059 -0.120 0.000 0.901 95 L HN 0.639 nan 8.230 nan 0.000 0.433 96 S N 0.210 115.736 115.700 -0.290 0.000 2.423 96 S HA -0.094 4.376 4.470 0.000 0.000 0.231 96 S C 2.145 176.626 174.600 -0.199 0.000 1.014 96 S CA 0.723 58.652 58.200 -0.452 0.000 0.965 96 S CB -0.284 62.376 63.200 -0.901 0.000 0.785 96 S HN 0.326 nan 8.310 nan 0.000 0.495 97 A N 1.439 124.198 122.820 -0.101 0.000 1.972 97 A HA 0.074 4.394 4.320 0.000 0.000 0.219 97 A C 2.308 179.870 177.584 -0.036 0.000 1.169 97 A CA 1.460 53.475 52.037 -0.037 0.000 0.635 97 A CB -1.100 17.891 19.000 -0.016 0.000 0.810 97 A HN 0.462 nan 8.150 nan 0.000 0.446 98 V N -0.141 119.740 119.914 -0.055 0.000 2.688 98 V HA -0.191 3.929 4.120 0.000 0.000 0.256 98 V C 2.048 178.121 176.094 -0.034 0.000 1.084 98 V CA 1.700 63.976 62.300 -0.040 0.000 1.103 98 V CB -0.520 31.274 31.823 -0.048 0.000 0.688 98 V HN 0.592 nan 8.190 nan 0.000 0.480 99 L N -0.840 120.351 121.223 -0.053 0.000 2.592 99 L HA 0.216 4.556 4.340 0.000 0.000 0.227 99 L C 0.661 177.534 176.870 0.005 0.000 1.127 99 L CA -0.072 54.750 54.840 -0.030 0.000 0.884 99 L CB -0.076 41.945 42.059 -0.063 0.000 1.065 99 L HN 0.219 nan 8.230 nan 0.000 0.457 100 L N 1.871 123.099 121.223 0.008 0.000 2.525 100 L HA 0.052 4.392 4.340 0.000 0.000 0.278 100 L C -1.817 175.068 176.870 0.026 0.000 1.218 100 L CA -1.585 53.270 54.840 0.025 0.000 0.878 100 L CB -0.039 42.034 42.059 0.024 0.000 1.127 100 L HN -0.147 nan 8.230 nan 0.000 0.492 101 P HA 0.066 nan 4.420 nan 0.000 0.262 101 P C -1.141 176.174 177.300 0.026 0.000 1.199 101 P CA 0.216 63.334 63.100 0.031 0.000 0.763 101 P CB 0.485 32.204 31.700 0.033 0.000 0.790 102 D N 4.259 124.673 120.400 0.024 0.000 2.614 102 D HA 0.098 4.738 4.640 0.000 0.000 0.203 102 D C -2.239 174.072 176.300 0.018 0.000 1.312 102 D CA -1.664 52.348 54.000 0.020 0.000 0.889 102 D CB 1.297 42.108 40.800 0.017 0.000 1.615 102 D HN 0.048 nan 8.370 nan 0.000 0.567 103 P HA 0.010 nan 4.420 nan 0.000 0.225 103 P C 0.822 178.127 177.300 0.008 0.000 1.148 103 P CA 0.501 63.607 63.100 0.011 0.000 0.779 103 P CB 0.254 31.960 31.700 0.010 0.000 0.780 104 A N -0.642 122.185 122.820 0.011 0.000 2.275 104 A HA 0.142 4.462 4.320 0.000 0.000 0.212 104 A C 1.284 178.876 177.584 0.014 0.000 1.201 104 A CA 0.146 52.190 52.037 0.012 0.000 0.843 104 A CB -0.472 18.536 19.000 0.013 0.000 0.873 104 A HN 0.215 nan 8.150 nan 0.000 0.492 105 S N 0.437 116.146 115.700 0.015 0.000 2.420 105 S HA 0.443 4.913 4.470 0.000 0.000 0.313 105 S C -1.775 172.837 174.600 0.020 0.000 1.079 105 S CA -1.584 56.626 58.200 0.017 0.000 1.104 105 S CB 0.927 64.137 63.200 0.016 0.000 0.969 105 S HN 0.092 nan 8.310 nan 0.000 0.471 106 P HA -0.115 nan 4.420 nan 0.000 0.215 106 P C 1.456 178.778 177.300 0.037 0.000 1.157 106 P CA 0.847 63.964 63.100 0.028 0.000 0.868 106 P CB 0.080 31.799 31.700 0.033 0.000 0.788 107 V N -0.113 119.819 119.914 0.031 0.000 2.453 107 V HA -0.195 3.925 4.120 0.000 0.000 0.247 107 V C 2.468 178.584 176.094 0.036 0.000 1.048 107 V CA 2.067 64.385 62.300 0.031 0.000 1.049 107 V CB -1.780 30.050 31.823 0.012 0.000 0.672 107 V HN 0.088 nan 8.190 nan 0.000 0.457 108 A N 1.177 124.015 122.820 0.029 0.000 1.877 108 A HA -0.223 4.097 4.320 0.000 0.000 0.216 108 A C 2.514 180.129 177.584 0.052 0.000 1.186 108 A CA 2.595 54.651 52.037 0.033 0.000 0.620 108 A CB -1.058 17.957 19.000 0.025 0.000 0.822 108 A HN 0.620 nan 8.150 nan 0.000 0.443 109 T N -2.497 112.087 114.554 0.051 0.000 2.821 109 T HA -0.145 4.205 4.350 0.000 0.000 0.267 109 T C 1.593 176.361 174.700 0.112 0.000 1.046 109 T CA 1.553 63.691 62.100 0.063 0.000 1.139 109 T CB -0.403 68.482 68.868 0.028 0.000 0.871 109 T HN 0.332 nan 8.240 nan 0.000 0.454 110 D N 1.821 122.290 120.400 0.115 0.000 2.144 110 D HA 0.092 4.732 4.640 0.000 0.000 0.200 110 D C 2.390 178.783 176.300 0.156 0.000 0.978 110 D CA 1.201 55.316 54.000 0.192 0.000 0.833 110 D CB -0.548 40.349 40.800 0.161 0.000 0.961 110 D HN 0.471 nan 8.370 nan 0.000 0.470 111 A N 0.446 123.329 122.820 0.106 0.000 1.908 111 A HA -0.192 4.128 4.320 0.000 0.000 0.218 111 A C 2.250 179.861 177.584 0.045 0.000 1.181 111 A CA 1.898 54.000 52.037 0.108 0.000 0.627 111 A CB -0.500 18.560 19.000 0.101 0.000 0.818 111 A HN 0.145 nan 8.150 nan 0.000 0.445 112 R N -1.254 119.286 120.500 0.066 0.000 2.115 112 R HA -0.039 4.301 4.340 0.000 0.000 0.226 112 R C 1.680 178.009 176.300 0.048 0.000 1.100 112 R CA 1.448 57.575 56.100 0.045 0.000 0.980 112 R CB -0.869 29.477 30.300 0.077 0.000 0.875 112 R HN 0.485 nan 8.270 nan 0.000 0.445 113 F N 1.219 121.132 119.950 -0.060 0.000 2.113 113 F HA -0.100 4.427 4.527 0.000 0.000 0.297 113 F C 1.744 177.355 175.800 -0.315 0.000 1.103 113 F CA 1.741 59.724 58.000 -0.028 0.000 1.248 113 F CB -0.445 38.634 39.000 0.132 0.000 0.999 113 F HN 0.097 nan 8.300 nan 0.000 0.475 114 Q N -0.050 119.377 119.800 -0.622 0.000 2.291 114 Q HA -0.106 4.234 4.340 0.000 0.000 0.206 114 Q C 2.318 177.682 176.000 -1.060 0.000 0.976 114 Q CA 1.085 56.159 55.803 -1.215 0.000 0.875 114 Q CB -0.423 27.776 28.738 -0.897 0.000 0.927 114 Q HN 0.527 nan 8.270 nan 0.000 0.450 115 A N 1.293 123.664 122.820 -0.748 0.000 2.015 115 A HA 0.087 4.407 4.320 0.000 0.000 0.219 115 A C 1.247 178.561 177.584 -0.450 0.000 1.163 115 A CA 0.697 52.425 52.037 -0.516 0.000 0.646 115 A CB -0.464 18.399 19.000 -0.229 0.000 0.806 115 A HN 0.348 nan 8.150 nan 0.000 0.448 116 A N 0.560 123.035 122.820 -0.576 0.000 2.540 116 A HA 0.385 4.705 4.320 0.000 0.000 0.239 116 A C -0.633 176.535 177.584 -0.694 0.000 1.061 116 A CA -0.487 51.075 52.037 -0.792 0.000 0.758 116 A CB 0.063 18.107 19.000 -1.594 0.000 0.991 116 A HN 0.296 nan 8.150 nan 0.000 0.502 117 P HA -0.154 nan 4.420 nan 0.000 0.217 117 P C 1.389 178.641 177.300 -0.081 0.000 1.150 117 P CA 1.585 64.568 63.100 -0.194 0.000 0.832 117 P CB -0.212 31.431 31.700 -0.095 0.000 0.787 118 W N -0.692 120.638 121.300 0.049 0.000 2.465 118 W HA -0.078 4.583 4.660 0.000 0.000 0.268 118 W C 1.910 178.407 176.519 -0.037 0.000 1.242 118 W CA 0.256 57.561 57.345 -0.067 0.000 1.248 118 W CB -2.056 27.352 29.460 -0.086 0.000 1.118 118 W HN 0.112 nan 8.180 nan 0.000 0.587 119 H N 0.080 119.132 119.070 -0.029 0.000 2.284 119 H HA -0.179 4.377 4.556 0.000 0.000 0.304 119 H C 2.117 177.570 175.328 0.209 0.000 1.069 119 H CA 1.986 58.083 56.048 0.082 0.000 1.327 119 H CB -1.139 28.403 29.762 -0.367 0.000 1.387 119 H HN 0.157 nan 8.280 nan 0.000 0.498 120 W N 2.441 123.850 121.300 0.181 0.000 2.342 120 W HA -0.190 4.470 4.660 0.000 0.000 0.297 120 W C 2.513 179.136 176.519 0.173 0.000 1.213 120 W CA 1.428 58.895 57.345 0.202 0.000 1.251 120 W CB -0.246 29.241 29.460 0.046 0.000 1.136 120 W HN 0.230 nan 8.180 nan 0.000 0.526 121 R N 0.474 121.114 120.500 0.233 0.000 2.115 121 R HA -0.115 4.225 4.340 0.000 0.000 0.230 121 R C 2.438 178.701 176.300 -0.063 0.000 1.111 121 R CA 1.419 57.564 56.100 0.075 0.000 0.976 121 R CB -0.500 29.824 30.300 0.039 0.000 0.870 121 R HN 0.093 nan 8.270 nan 0.000 0.445 122 A N 0.073 122.821 122.820 -0.120 0.000 1.902 122 A HA -0.187 4.133 4.320 0.000 0.000 0.217 122 A C 1.680 179.097 177.584 -0.278 0.000 1.181 122 A CA 1.257 53.147 52.037 -0.246 0.000 0.623 122 A CB -0.918 17.939 19.000 -0.238 0.000 0.818 122 A HN 0.552 nan 8.150 nan 0.000 0.443 123 W N -0.027 121.165 121.300 -0.181 0.000 2.425 123 W HA -0.048 4.612 4.660 0.000 0.000 0.277 123 W C 2.178 178.555 176.519 -0.237 0.000 1.231 123 W CA 1.014 58.220 57.345 -0.233 0.000 1.248 123 W CB -0.031 29.211 29.460 -0.364 0.000 1.117 123 W HN 0.531 nan 8.180 nan 0.000 0.568 124 E N 0.207 120.380 120.200 -0.044 0.000 2.118 124 E HA -0.239 4.111 4.350 0.000 0.000 0.195 124 E C 1.261 177.848 176.600 -0.021 0.000 0.992 124 E CA 1.064 57.441 56.400 -0.039 0.000 0.804 124 E CB 0.003 29.697 29.700 -0.010 0.000 0.741 124 E HN 0.184 nan 8.360 nan 0.000 0.458 125 Q N 0.395 120.165 119.800 -0.050 0.000 2.201 125 Q HA 0.054 4.394 4.340 0.000 0.000 0.236 125 Q C 1.440 177.426 176.000 -0.024 0.000 0.857 125 Q CA -0.172 55.609 55.803 -0.037 0.000 1.025 125 Q CB 0.709 29.398 28.738 -0.082 0.000 1.124 125 Q HN 0.268 nan 8.270 nan 0.000 0.473 126 L N 0.709 121.911 121.223 -0.035 0.000 2.081 126 L HA -0.182 4.158 4.340 0.000 0.000 0.212 126 L C 1.806 178.673 176.870 -0.004 0.000 1.080 126 L CA 2.034 56.846 54.840 -0.047 0.000 0.754 126 L CB -0.705 41.383 42.059 0.048 0.000 0.893 126 L HN 0.116 nan 8.230 nan 0.000 0.433 127 T N -1.645 112.922 114.554 0.023 0.000 2.737 127 T HA -0.301 4.049 4.350 0.000 0.000 0.269 127 T C 1.723 176.435 174.700 0.020 0.000 1.040 127 T CA 1.785 63.898 62.100 0.021 0.000 1.142 127 T CB -0.515 68.370 68.868 0.028 0.000 0.861 127 T HN 0.686 nan 8.240 nan 0.000 0.456 128 H N 0.804 119.847 119.070 -0.045 0.000 2.353 128 H HA -0.013 4.543 4.556 0.000 0.000 0.300 128 H C 2.378 177.673 175.328 -0.056 0.000 1.090 128 H CA 1.811 57.831 56.048 -0.047 0.000 1.327 128 H CB -0.253 29.478 29.762 -0.052 0.000 1.383 128 H HN 0.175 nan 8.280 nan 0.000 0.508 129 S N -0.741 114.940 115.700 -0.032 0.000 2.382 129 S HA -0.119 4.351 4.470 0.000 0.000 0.228 129 S C 2.269 176.794 174.600 -0.125 0.000 1.027 129 S CA 1.094 59.235 58.200 -0.098 0.000 0.991 129 S CB -0.218 62.926 63.200 -0.093 0.000 0.823 129 S HN 0.288 nan 8.310 nan 0.000 0.469 130 V N 1.679 121.539 119.914 -0.089 0.000 2.515 130 V HA -0.084 4.036 4.120 0.000 0.000 0.250 130 V C 2.267 178.307 176.094 -0.089 0.000 1.058 130 V CA 1.452 63.710 62.300 -0.071 0.000 1.064 130 V CB -0.569 31.232 31.823 -0.038 0.000 0.675 130 V HN 0.366 nan 8.190 nan 0.000 0.461 131 R N 0.185 120.611 120.500 -0.123 0.000 2.193 131 R HA -0.049 4.291 4.340 0.000 0.000 0.213 131 R C 2.168 178.367 176.300 -0.169 0.000 1.055 131 R CA 1.648 57.670 56.100 -0.131 0.000 0.995 131 R CB -0.138 30.086 30.300 -0.126 0.000 0.893 131 R HN 0.725 nan 8.270 nan 0.000 0.459 132 T N -5.627 108.783 114.554 -0.241 0.000 2.954 132 T HA 0.216 4.567 4.350 0.000 0.000 0.252 132 T C 1.369 175.984 174.700 -0.142 0.000 0.983 132 T CA 0.487 62.449 62.100 -0.229 0.000 0.941 132 T CB 1.125 69.751 68.868 -0.403 0.000 1.141 132 T HN 0.253 nan 8.240 nan 0.000 0.500 133 G N 1.363 110.087 108.800 -0.128 0.000 2.159 133 G HA2 -0.214 3.746 3.960 0.000 0.000 0.256 133 G HA3 -0.214 3.746 3.960 0.000 0.000 0.256 133 G C -0.231 174.630 174.900 -0.065 0.000 0.977 133 G CA 0.371 45.423 45.100 -0.081 0.000 0.652 133 G HN 0.700 nan 8.290 nan 0.000 0.531 134 E N -0.142 120.013 120.200 -0.075 0.000 2.249 134 E HA 0.685 5.035 4.350 0.000 0.000 0.263 134 E C 0.566 177.168 176.600 0.004 0.000 0.950 134 E CA -0.514 55.876 56.400 -0.018 0.000 0.827 134 E CB 1.466 31.183 29.700 0.029 0.000 1.220 134 E HN 0.648 nan 8.360 nan 0.000 0.411 135 A N 0.970 123.787 122.820 -0.005 0.000 2.540 135 A HA 0.038 4.358 4.320 0.000 0.000 0.239 135 A C 1.071 178.678 177.584 0.037 0.000 1.061 135 A CA 0.332 52.346 52.037 -0.040 0.000 0.758 135 A CB 0.008 18.960 19.000 -0.080 0.000 0.991 135 A HN 0.677 nan 8.150 nan 0.000 0.502 136 S N 2.203 117.890 115.700 -0.020 0.000 2.496 136 S HA -0.102 4.368 4.470 0.000 0.000 0.224 136 S C 1.515 176.061 174.600 -0.089 0.000 0.996 136 S CA 0.917 59.093 58.200 -0.039 0.000 0.927 136 S CB -0.594 62.543 63.200 -0.104 0.000 0.774 136 S HN 0.728 nan 8.310 nan 0.000 0.524 137 F N 3.313 123.143 119.950 -0.200 0.000 2.120 137 F HA -0.195 4.332 4.527 0.000 0.000 0.300 137 F C 1.565 177.292 175.800 -0.122 0.000 1.095 137 F CA 2.174 60.077 58.000 -0.161 0.000 1.249 137 F CB -0.426 38.469 39.000 -0.173 0.000 0.995 137 F HN 0.176 nan 8.300 nan 0.000 0.480 138 D N -0.326 120.146 120.400 0.119 0.000 2.117 138 D HA -0.173 4.467 4.640 0.000 0.000 0.198 138 D C 2.388 178.642 176.300 -0.077 0.000 0.982 138 D CA 1.882 55.914 54.000 0.054 0.000 0.828 138 D CB -0.665 40.161 40.800 0.043 0.000 0.967 138 D HN 0.346 nan 8.370 nan 0.000 0.464 139 V N -1.053 118.755 119.914 -0.177 0.000 2.548 139 V HA 0.020 4.140 4.120 0.000 0.000 0.249 139 V C 2.122 178.095 176.094 -0.202 0.000 1.055 139 V CA 1.450 63.602 62.300 -0.247 0.000 1.065 139 V CB -0.823 30.693 31.823 -0.511 0.000 0.681 139 V HN 0.137 nan 8.190 nan 0.000 0.462 140 A N 0.889 123.580 122.820 -0.216 0.000 1.898 140 A HA -0.067 4.253 4.320 0.000 0.000 0.216 140 A C 2.012 179.479 177.584 -0.195 0.000 1.181 140 A CA 1.919 53.837 52.037 -0.198 0.000 0.620 140 A CB -0.563 18.299 19.000 -0.230 0.000 0.819 140 A HN 0.634 nan 8.150 nan 0.000 0.442 141 N N -2.032 116.513 118.700 -0.257 0.000 2.227 141 N HA 0.171 4.911 4.740 0.000 0.000 0.196 141 N C 1.080 176.521 175.510 -0.115 0.000 1.142 141 N CA 0.965 53.873 53.050 -0.237 0.000 0.887 141 N CB 0.860 39.040 38.487 -0.511 0.000 1.022 141 N HN 0.588 nan 8.380 nan 0.000 0.500 142 G N 0.687 109.437 108.800 -0.084 0.000 2.162 142 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 142 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 142 G C 0.189 175.085 174.900 -0.008 0.000 0.976 142 G CA 1.040 46.116 45.100 -0.040 0.000 0.655 142 G HN 0.547 nan 8.290 nan 0.000 0.533 143 T N -0.901 113.667 114.554 0.023 0.000 2.821 143 T HA 0.655 5.005 4.350 0.000 0.000 0.306 143 T C 0.334 175.128 174.700 0.157 0.000 1.313 143 T CA 0.897 63.034 62.100 0.062 0.000 1.012 143 T CB 1.258 70.149 68.868 0.038 0.000 1.298 143 T HN 1.422 nan 8.240 nan 0.000 0.502 144 S N 1.779 117.534 115.700 0.091 0.000 2.632 144 S HA 0.401 4.871 4.470 0.000 0.000 0.267 144 S C 1.131 175.626 174.600 -0.175 0.000 1.276 144 S CA -0.538 57.684 58.200 0.037 0.000 0.998 144 S CB 0.454 63.660 63.200 0.010 0.000 0.953 144 S HN 0.664 nan 8.310 nan 0.000 0.547 145 F N 0.681 120.120 119.950 -0.853 0.000 2.126 145 F HA -0.003 4.524 4.527 0.000 0.000 0.299 145 F C 1.673 176.973 175.800 -0.832 0.000 1.096 145 F CA 1.305 58.466 58.000 -1.398 0.000 1.255 145 F CB -0.455 37.472 39.000 -1.789 0.000 0.997 145 F HN 0.735 nan 8.300 nan 0.000 0.479 146 W N -0.015 121.101 121.300 -0.307 0.000 2.358 146 W HA -0.198 4.462 4.660 0.000 0.000 0.303 146 W C 2.588 178.974 176.519 -0.222 0.000 1.208 146 W CA 0.764 57.954 57.345 -0.259 0.000 1.274 146 W CB -0.703 28.703 29.460 -0.090 0.000 1.138 146 W HN 0.052 nan 8.180 nan 0.000 0.515 147 Q N 0.785 120.606 119.800 0.034 0.000 2.079 147 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 147 Q C 2.086 178.068 176.000 -0.031 0.000 0.974 147 Q CA 1.526 57.350 55.803 0.036 0.000 0.840 147 Q CB -0.776 27.981 28.738 0.031 0.000 0.898 147 Q HN 0.296 nan 8.270 nan 0.000 0.430 148 L N 0.154 121.265 121.223 -0.187 0.000 2.012 148 L HA -0.143 4.197 4.340 0.000 0.000 0.210 148 L C 2.070 178.742 176.870 -0.329 0.000 1.073 148 L CA 2.639 57.307 54.840 -0.286 0.000 0.748 148 L CB -1.175 40.629 42.059 -0.426 0.000 0.891 148 L HN 0.490 nan 8.230 nan 0.000 0.431 149 T N -4.379 109.910 114.554 -0.443 0.000 3.072 149 T HA -0.174 4.176 4.350 0.000 0.000 0.266 149 T C 1.773 176.441 174.700 -0.054 0.000 1.127 149 T CA 1.196 63.111 62.100 -0.309 0.000 1.107 149 T CB -0.706 67.901 68.868 -0.435 0.000 0.910 149 T HN 0.616 nan 8.240 nan 0.000 0.513 150 H N 1.415 120.429 119.070 -0.093 0.000 2.415 150 H HA 0.180 4.736 4.556 0.000 0.000 0.297 150 H C 2.028 177.336 175.328 -0.033 0.000 1.048 150 H CA 1.438 57.468 56.048 -0.030 0.000 1.365 150 H CB 0.057 29.812 29.762 -0.011 0.000 1.421 150 H HN 0.479 nan 8.280 nan 0.000 0.533 151 E N -0.866 119.249 120.200 -0.141 0.000 2.340 151 E HA -0.001 4.349 4.350 0.000 0.000 0.194 151 E C -0.198 176.329 176.600 -0.122 0.000 0.996 151 E CA 0.375 56.675 56.400 -0.168 0.000 0.869 151 E CB 0.594 30.264 29.700 -0.051 0.000 0.835 151 E HN 0.313 nan 8.360 nan 0.000 0.493 152 D N 0.641 120.978 120.400 -0.105 0.000 2.462 152 D HA 0.092 4.732 4.640 0.000 0.000 0.245 152 D C -1.912 174.374 176.300 -0.023 0.000 1.122 152 D CA -2.593 51.373 54.000 -0.057 0.000 0.864 152 D CB 1.528 42.289 40.800 -0.064 0.000 1.098 152 D HN -0.219 nan 8.370 nan 0.000 0.541 153 P HA -0.136 nan 4.420 nan 0.000 0.222 153 P C 1.104 178.452 177.300 0.079 0.000 1.147 153 P CA 0.678 63.795 63.100 0.029 0.000 0.790 153 P CB 0.628 32.339 31.700 0.018 0.000 0.780 154 K N 1.141 121.603 120.400 0.103 0.000 2.062 154 K HA 0.015 4.335 4.320 0.000 0.000 0.205 154 K C 2.114 178.868 176.600 0.256 0.000 1.051 154 K CA 1.511 57.895 56.287 0.163 0.000 0.941 154 K CB -1.225 31.377 32.500 0.170 0.000 0.719 154 K HN -0.074 nan 8.250 nan 0.000 0.440 155 A N 0.940 123.919 122.820 0.265 0.000 1.902 155 A HA -0.150 4.170 4.320 0.000 0.000 0.217 155 A C 2.239 179.983 177.584 0.266 0.000 1.181 155 A CA 1.781 54.036 52.037 0.364 0.000 0.623 155 A CB -0.626 18.314 19.000 -0.099 0.000 0.818 155 A HN 0.420 nan 8.150 nan 0.000 0.443 156 R N -0.068 120.509 120.500 0.128 0.000 2.083 156 R HA -0.219 4.121 4.340 0.000 0.000 0.237 156 R C 2.201 178.638 176.300 0.228 0.000 1.137 156 R CA 2.056 58.253 56.100 0.162 0.000 0.951 156 R CB -0.341 30.016 30.300 0.095 0.000 0.851 156 R HN 0.707 nan 8.270 nan 0.000 0.434 157 E N 0.257 120.567 120.200 0.184 0.000 2.072 157 E HA -0.186 4.164 4.350 0.000 0.000 0.191 157 E C 2.085 178.789 176.600 0.173 0.000 0.985 157 E CA 1.212 57.702 56.400 0.151 0.000 0.801 157 E CB -0.084 29.689 29.700 0.122 0.000 0.750 157 E HN 0.423 nan 8.360 nan 0.000 0.452 158 L N 0.191 121.582 121.223 0.279 0.000 2.012 158 L HA -0.180 4.160 4.340 0.000 0.000 0.210 158 L C 2.538 179.529 176.870 0.200 0.000 1.073 158 L CA 1.417 56.458 54.840 0.336 0.000 0.748 158 L CB -0.577 41.836 42.059 0.591 0.000 0.891 158 L HN 0.267 nan 8.230 nan 0.000 0.431 159 F N 1.366 121.361 119.950 0.075 0.000 2.084 159 F HA -0.178 4.349 4.527 0.000 0.000 0.296 159 F C 2.415 178.145 175.800 -0.117 0.000 1.111 159 F CA 1.577 59.435 58.000 -0.237 0.000 1.224 159 F CB -0.464 38.582 39.000 0.076 0.000 0.991 159 F HN 0.069 nan 8.300 nan 0.000 0.471 160 N N 0.730 119.302 118.700 -0.214 0.000 2.223 160 N HA -0.149 4.591 4.740 0.000 0.000 0.185 160 N C 1.980 177.350 175.510 -0.233 0.000 1.016 160 N CA 1.264 54.132 53.050 -0.305 0.000 0.863 160 N CB -0.423 38.040 38.487 -0.041 0.000 0.983 160 N HN 0.409 nan 8.380 nan 0.000 0.429 161 R N 0.750 121.174 120.500 -0.128 0.000 2.066 161 R HA 0.113 4.453 4.340 0.000 0.000 0.232 161 R C 1.195 177.423 176.300 -0.120 0.000 1.131 161 R CA 0.748 56.800 56.100 -0.080 0.000 0.955 161 R CB -0.246 30.050 30.300 -0.007 0.000 0.851 161 R HN 0.134 nan 8.270 nan 0.000 0.432 165 S N 0.966 116.647 115.700 -0.033 0.000 2.357 165 S HA -0.014 4.456 4.470 0.000 0.000 0.221 165 S C 2.203 176.809 174.600 0.010 0.000 1.031 165 S CA 1.614 59.810 58.200 -0.006 0.000 0.982 165 S CB -0.582 62.616 63.200 -0.003 0.000 0.853 165 S HN 0.275 nan 8.310 nan 0.000 0.458 166 V N 1.970 121.890 119.914 0.009 0.000 2.332 166 V HA -0.157 3.963 4.120 0.000 0.000 0.248 166 V C 3.001 179.133 176.094 0.062 0.000 1.055 166 V CA 2.090 64.411 62.300 0.036 0.000 1.038 166 V CB -1.114 30.724 31.823 0.024 0.000 0.651 166 V HN 0.670 nan 8.190 nan 0.000 0.450 167 S N -0.751 114.981 115.700 0.055 0.000 2.383 167 S HA -0.106 4.364 4.470 0.000 0.000 0.227 167 S C 1.928 176.555 174.600 0.046 0.000 1.026 167 S CA 1.309 59.551 58.200 0.069 0.000 0.981 167 S CB -0.311 62.920 63.200 0.053 0.000 0.818 167 S HN 0.506 nan 8.310 nan 0.000 0.472 168 L N 0.760 122.001 121.223 0.030 0.000 2.042 168 L HA -0.137 4.203 4.340 0.000 0.000 0.210 168 L C 2.731 179.620 176.870 0.031 0.000 1.076 168 L CA 1.700 56.555 54.840 0.024 0.000 0.749 168 L CB -1.023 41.046 42.059 0.017 0.000 0.893 168 L HN 0.347 nan 8.230 nan 0.000 0.432 169 T N -0.966 113.612 114.554 0.039 0.000 2.737 169 T HA -0.183 4.167 4.350 0.000 0.000 0.265 169 T C 1.712 176.443 174.700 0.052 0.000 1.038 169 T CA 1.347 63.474 62.100 0.044 0.000 1.144 169 T CB -0.163 68.735 68.868 0.049 0.000 0.866 169 T HN 0.394 nan 8.240 nan 0.000 0.434 170 E N 1.068 121.307 120.200 0.064 0.000 2.150 170 E HA -0.011 4.339 4.350 0.000 0.000 0.193 170 E C 2.522 179.153 176.600 0.051 0.000 0.985 170 E CA 0.749 57.189 56.400 0.067 0.000 0.814 170 E CB -0.207 29.547 29.700 0.089 0.000 0.752 170 E HN 0.467 nan 8.360 nan 0.000 0.466 171 A N 1.217 124.062 122.820 0.041 0.000 1.883 171 A HA -0.144 4.176 4.320 0.000 0.000 0.217 171 A C 2.426 180.036 177.584 0.043 0.000 1.186 171 A CA 1.840 53.895 52.037 0.030 0.000 0.624 171 A CB -1.130 17.881 19.000 0.017 0.000 0.822 171 A HN 0.374 nan 8.150 nan 0.000 0.444 172 G N -1.237 107.590 108.800 0.044 0.000 2.403 172 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 172 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 172 G C 1.593 176.537 174.900 0.072 0.000 1.154 172 G CA 0.885 46.016 45.100 0.051 0.000 0.784 172 G HN 0.635 nan 8.290 nan 0.000 0.538 173 Q N -0.133 119.708 119.800 0.069 0.000 2.050 173 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 173 Q C 2.836 178.899 176.000 0.106 0.000 0.980 173 Q CA 1.479 57.328 55.803 0.077 0.000 0.840 173 Q CB -0.283 28.494 28.738 0.065 0.000 0.898 173 Q HN 0.365 nan 8.270 nan 0.000 0.424 174 V N 1.039 121.018 119.914 0.108 0.000 2.295 174 V HA -0.281 3.839 4.120 0.000 0.000 0.246 174 V C 2.263 178.525 176.094 0.279 0.000 1.049 174 V CA 1.840 64.233 62.300 0.155 0.000 1.024 174 V CB -1.030 30.860 31.823 0.111 0.000 0.648 174 V HN 0.424 nan 8.190 nan 0.000 0.447 175 A N -0.374 122.588 122.820 0.238 0.000 2.076 175 A HA -0.051 4.269 4.320 0.000 0.000 0.220 175 A C 2.197 180.011 177.584 0.384 0.000 1.160 175 A CA 2.032 54.268 52.037 0.332 0.000 0.653 175 A CB -0.473 18.636 19.000 0.182 0.000 0.801 175 A HN 0.616 nan 8.150 nan 0.000 0.455 176 A N -1.505 121.459 122.820 0.241 0.000 2.169 176 A HA 0.581 4.901 4.320 0.000 0.000 0.210 176 A C 2.064 179.751 177.584 0.172 0.000 1.168 176 A CA 1.069 53.215 52.037 0.182 0.000 0.813 176 A CB -0.277 18.786 19.000 0.104 0.000 0.861 176 A HN 0.842 nan 8.150 nan 0.000 0.481 177 A N -1.932 121.003 122.820 0.191 0.000 2.095 177 A HA 0.372 4.692 4.320 0.000 0.000 0.212 177 A C 0.432 178.109 177.584 0.154 0.000 1.162 177 A CA 0.382 52.506 52.037 0.144 0.000 0.753 177 A CB -0.142 18.932 19.000 0.123 0.000 0.840 177 A HN 0.464 nan 8.150 nan 0.000 0.468 178 Y N 0.492 120.827 120.300 0.060 0.000 2.341 178 Y HA 0.456 5.007 4.550 0.000 0.000 0.338 178 Y C -0.908 174.916 175.900 -0.126 0.000 0.965 178 Y CA -1.735 56.280 58.100 -0.141 0.000 1.108 178 Y CB 1.176 39.396 38.460 -0.400 0.000 1.180 178 Y HN 0.117 nan 8.280 nan 0.000 0.458 179 D N 5.377 125.405 120.400 -0.619 0.000 2.383 179 D HA 0.022 4.662 4.640 0.000 0.000 0.245 179 D C -0.022 175.931 176.300 -0.579 0.000 1.263 179 D CA 0.458 54.254 54.000 -0.340 0.000 0.936 179 D CB -0.121 40.513 40.800 -0.278 0.000 1.053 179 D HN 0.565 nan 8.370 nan 0.000 0.507 180 F N 1.054 120.611 119.950 -0.655 0.000 2.797 180 F HA 0.003 4.530 4.527 0.000 0.000 0.302 180 F C 1.550 177.015 175.800 -0.558 0.000 1.130 180 F CA -0.250 57.278 58.000 -0.788 0.000 1.387 180 F CB -0.089 38.089 39.000 -1.370 0.000 1.107 180 F HN 0.169 nan 8.300 nan 0.000 0.577 181 S N -0.111 115.553 115.700 -0.060 0.000 2.549 181 S HA 0.414 4.884 4.470 0.000 0.000 0.286 181 S C 1.338 175.965 174.600 0.046 0.000 1.314 181 S CA 0.021 58.323 58.200 0.171 0.000 1.062 181 S CB 0.986 64.350 63.200 0.273 0.000 0.865 181 S HN 0.679 nan 8.310 nan 0.000 0.498 182 G N 1.098 109.933 108.800 0.059 0.000 2.195 182 G HA2 -0.011 3.949 3.960 0.000 0.000 0.246 182 G HA3 -0.011 3.949 3.960 0.000 0.000 0.246 182 G C 0.194 175.102 174.900 0.014 0.000 0.984 182 G CA -0.107 45.008 45.100 0.025 0.000 0.633 182 G HN 1.657 nan 8.290 nan 0.000 0.525 183 A N 0.062 122.891 122.820 0.016 0.000 2.301 183 A HA 0.908 5.228 4.320 0.000 0.000 0.298 183 A C 1.213 178.803 177.584 0.010 0.000 1.185 183 A CA 0.762 52.806 52.037 0.012 0.000 0.830 183 A CB 1.275 20.297 19.000 0.036 0.000 1.112 183 A HN 1.615 nan 8.150 nan 0.000 0.508 184 A N 1.963 124.780 122.820 -0.006 0.000 1.956 184 A HA 0.388 4.708 4.320 0.000 0.000 0.212 184 A C 1.174 178.740 177.584 -0.030 0.000 1.188 184 A CA 1.564 53.596 52.037 -0.009 0.000 0.675 184 A CB -0.202 18.792 19.000 -0.010 0.000 0.845 184 A HN 1.299 nan 8.150 nan 0.000 0.455 185 T N -2.803 111.718 114.554 -0.055 0.000 2.893 185 T HA 0.747 5.097 4.350 0.000 0.000 0.293 185 T C -0.707 173.908 174.700 -0.142 0.000 1.027 185 T CA -0.061 61.983 62.100 -0.093 0.000 0.988 185 T CB 1.705 70.511 68.868 -0.104 0.000 1.043 185 T HN 0.970 nan 8.240 nan 0.000 0.461 186 A N 2.030 124.754 122.820 -0.160 0.000 2.414 186 A HA 0.815 5.135 4.320 0.000 0.000 0.306 186 A C -0.999 176.449 177.584 -0.227 0.000 1.054 186 A CA -0.852 51.066 52.037 -0.198 0.000 0.724 186 A CB 1.882 20.793 19.000 -0.149 0.000 1.267 186 A HN 0.937 nan 8.150 nan 0.000 0.418 187 V N 2.141 121.878 119.914 -0.294 0.000 2.483 187 V HA 0.372 4.492 4.120 0.000 0.000 0.297 187 V C -1.115 174.914 176.094 -0.107 0.000 1.027 187 V CA -0.559 61.620 62.300 -0.201 0.000 0.855 187 V CB 1.817 33.495 31.823 -0.241 0.000 0.995 187 V HN 0.915 nan 8.190 nan 0.000 0.424 188 D N 4.527 124.884 120.400 -0.072 0.000 2.373 188 D HA 0.431 5.071 4.640 0.000 0.000 0.227 188 D C -0.298 175.976 176.300 -0.043 0.000 1.091 188 D CA -0.216 53.751 54.000 -0.055 0.000 0.840 188 D CB 1.090 41.860 40.800 -0.050 0.000 1.060 188 D HN 0.439 nan 8.370 nan 0.000 0.502 189 I N 2.789 123.307 120.570 -0.087 0.000 2.322 189 I HA 0.274 4.444 4.170 0.000 0.000 0.292 189 I C 1.364 177.413 176.117 -0.115 0.000 1.060 189 I CA -0.429 60.761 61.300 -0.184 0.000 1.309 189 I CB 1.127 38.879 38.000 -0.413 0.000 1.415 189 I HN 0.631 nan 8.210 nan 0.000 0.492 190 G N 4.477 113.320 108.800 0.071 0.000 2.333 190 G HA2 -0.218 3.742 3.960 0.000 0.000 0.296 190 G HA3 -0.218 3.742 3.960 0.000 0.000 0.296 190 G C 0.739 175.713 174.900 0.124 0.000 1.059 190 G CA 0.170 45.387 45.100 0.196 0.000 1.050 190 G HN 1.027 nan 8.290 nan 0.000 0.508 191 G N -0.439 108.408 108.800 0.079 0.000 3.279 191 G HA2 0.539 4.499 3.960 0.000 0.000 0.230 191 G HA3 0.539 4.499 3.960 0.000 0.000 0.230 191 G C 1.637 176.573 174.900 0.060 0.000 1.230 191 G CA 1.294 46.423 45.100 0.050 0.000 0.891 191 G HN 1.996 nan 8.290 nan 0.000 0.518 192 G N 1.029 109.885 108.800 0.092 0.000 2.622 192 G HA2 -0.386 3.574 3.960 0.000 0.000 0.307 192 G HA3 -0.386 3.574 3.960 0.000 0.000 0.307 192 G C 1.064 175.992 174.900 0.047 0.000 1.226 192 G CA 0.472 45.617 45.100 0.075 0.000 0.997 192 G HN 0.499 nan 8.290 nan 0.000 0.551 193 R N 1.837 122.349 120.500 0.021 0.000 2.310 193 R HA 0.366 4.706 4.340 0.000 0.000 0.202 193 R C 1.957 178.264 176.300 0.012 0.000 0.933 193 R CA 1.109 57.217 56.100 0.015 0.000 1.054 193 R CB -0.129 30.171 30.300 0.000 0.000 0.985 193 R HN 1.906 nan 8.270 nan 0.000 0.489 194 G N 0.494 109.301 108.800 0.011 0.000 2.157 194 G HA2 -0.333 3.627 3.960 0.000 0.000 0.248 194 G HA3 -0.333 3.627 3.960 0.000 0.000 0.248 194 G C 0.962 175.858 174.900 -0.007 0.000 0.979 194 G CA 0.576 45.677 45.100 0.001 0.000 0.650 194 G HN 0.443 nan 8.290 nan 0.000 0.529 195 S N -0.878 114.821 115.700 -0.002 0.000 2.399 195 S HA 0.209 4.679 4.470 0.000 0.000 0.231 195 S C 1.614 176.208 174.600 -0.010 0.000 1.022 195 S CA 1.319 59.517 58.200 -0.003 0.000 0.983 195 S CB 0.025 63.227 63.200 0.004 0.000 0.803 195 S HN 1.460 nan 8.310 nan 0.000 0.480 199 A N 0.301 123.102 122.820 -0.031 0.000 1.902 199 A HA 0.140 4.460 4.320 0.000 0.000 0.217 199 A C 2.034 179.606 177.584 -0.020 0.000 1.181 199 A CA 2.267 54.293 52.037 -0.017 0.000 0.623 199 A CB -0.833 18.167 19.000 -0.001 0.000 0.818 199 A HN 0.881 nan 8.150 nan 0.000 0.443 200 V N 0.099 119.962 119.914 -0.086 0.000 2.358 200 V HA -0.220 3.900 4.120 0.000 0.000 0.246 200 V C 2.543 178.617 176.094 -0.033 0.000 1.047 200 V CA 1.754 63.959 62.300 -0.158 0.000 1.035 200 V CB -0.779 30.710 31.823 -0.556 0.000 0.658 200 V HN 0.556 nan 8.190 nan 0.000 0.452 201 L N -0.211 120.975 121.223 -0.062 0.000 2.046 201 L HA -0.206 4.134 4.340 0.000 0.000 0.208 201 L C 2.423 179.300 176.870 0.011 0.000 1.077 201 L CA 1.655 56.485 54.840 -0.017 0.000 0.747 201 L CB -0.810 41.228 42.059 -0.035 0.000 0.896 201 L HN 0.324 nan 8.230 nan 0.000 0.432 202 D N 0.357 120.753 120.400 -0.007 0.000 2.116 202 D HA -0.198 4.442 4.640 0.000 0.000 0.193 202 D C 2.137 178.409 176.300 -0.047 0.000 0.998 202 D CA 1.743 55.731 54.000 -0.021 0.000 0.836 202 D CB -0.052 40.734 40.800 -0.023 0.000 0.951 202 D HN 0.332 nan 8.370 nan 0.000 0.449 203 A N -0.916 121.876 122.820 -0.047 0.000 2.119 203 A HA 0.040 4.360 4.320 0.000 0.000 0.216 203 A C 0.325 177.579 177.584 -0.551 0.000 1.152 203 A CA 0.387 52.277 52.037 -0.245 0.000 0.708 203 A CB -0.113 18.773 19.000 -0.190 0.000 0.805 203 A HN 0.155 nan 8.150 nan 0.000 0.460 204 F N -1.309 118.623 119.950 -0.031 0.000 2.824 204 F HA 0.354 4.881 4.527 0.000 0.000 0.375 204 F C -2.145 173.641 175.800 -0.022 0.000 1.190 204 F CA -1.785 56.209 58.000 -0.010 0.000 1.180 204 F CB 1.718 40.723 39.000 0.008 0.000 1.477 204 F HN -0.041 nan 8.300 nan 0.000 0.542 205 P HA -0.101 nan 4.420 nan 0.000 0.221 205 P C 1.762 179.094 177.300 0.054 0.000 1.145 205 P CA 1.098 64.223 63.100 0.041 0.000 0.795 205 P CB 0.328 32.033 31.700 0.009 0.000 0.775 206 G N -0.875 107.976 108.800 0.085 0.000 2.484 206 G HA2 -0.081 3.879 3.960 0.000 0.000 0.218 206 G HA3 -0.081 3.879 3.960 0.000 0.000 0.218 206 G C 0.446 175.376 174.900 0.050 0.000 1.130 206 G CA -0.025 45.114 45.100 0.065 0.000 0.784 206 G HN 0.205 nan 8.290 nan 0.000 0.543 207 L N 1.225 122.488 121.223 0.065 0.000 2.416 207 L HA 0.413 4.753 4.340 0.000 0.000 0.272 207 L C 0.340 177.205 176.870 -0.007 0.000 1.161 207 L CA -0.300 54.553 54.840 0.021 0.000 0.845 207 L CB 0.645 42.707 42.059 0.004 0.000 1.119 207 L HN 0.089 nan 8.230 nan 0.000 0.464 208 R N 2.867 123.352 120.500 -0.025 0.000 2.532 208 R HA 0.756 5.096 4.340 0.000 0.000 0.295 208 R C -0.245 176.020 176.300 -0.059 0.000 0.968 208 R CA -0.553 55.526 56.100 -0.035 0.000 0.916 208 R CB 1.638 31.921 30.300 -0.028 0.000 1.124 208 R HN 0.845 nan 8.270 nan 0.000 0.463 209 G N 0.093 108.858 108.800 -0.059 0.000 2.498 209 G HA2 0.565 4.525 3.960 0.000 0.000 0.312 209 G HA3 0.565 4.525 3.960 0.000 0.000 0.312 209 G C -1.099 173.764 174.900 -0.062 0.000 1.230 209 G CA -0.375 44.679 45.100 -0.076 0.000 0.968 209 G HN 0.380 nan 8.290 nan 0.000 0.481 210 T N 0.657 115.168 114.554 -0.072 0.000 2.928 210 T HA 0.454 4.804 4.350 0.000 0.000 0.296 210 T C -0.885 173.792 174.700 -0.038 0.000 1.000 210 T CA -0.298 61.773 62.100 -0.047 0.000 0.989 210 T CB 1.488 70.329 68.868 -0.046 0.000 1.005 210 T HN 0.486 nan 8.240 nan 0.000 0.442 211 L N 4.870 126.085 121.223 -0.015 0.000 2.313 211 L HA 0.698 5.038 4.340 0.000 0.000 0.283 211 L C -1.377 175.509 176.870 0.028 0.000 1.013 211 L CA -0.903 53.937 54.840 0.001 0.000 0.816 211 L CB 0.644 42.705 42.059 0.003 0.000 1.236 211 L HN 0.572 nan 8.230 nan 0.000 0.419 212 L N 4.968 126.219 121.223 0.047 0.000 2.307 212 L HA 0.712 5.052 4.340 0.000 0.000 0.284 212 L C -0.357 176.588 176.870 0.126 0.000 1.023 212 L CA -0.575 54.319 54.840 0.092 0.000 0.810 212 L CB 1.539 43.673 42.059 0.126 0.000 1.231 212 L HN 0.585 nan 8.230 nan 0.000 0.423 213 E N 1.789 122.058 120.200 0.116 0.000 2.416 213 E HA 0.347 4.697 4.350 0.000 0.000 0.280 213 E C -1.188 175.458 176.600 0.076 0.000 1.055 213 E CA -0.925 55.544 56.400 0.116 0.000 0.825 213 E CB 2.322 32.082 29.700 0.100 0.000 1.312 213 E HN 0.484 nan 8.360 nan 0.000 0.452 214 R N 1.332 121.868 120.500 0.060 0.000 2.698 214 R HA 0.029 4.369 4.340 0.000 0.000 0.266 214 R C -1.548 174.794 176.300 0.069 0.000 1.026 214 R CA -0.877 55.250 56.100 0.045 0.000 1.102 214 R CB -0.133 30.200 30.300 0.054 0.000 0.978 214 R HN 0.162 nan 8.270 nan 0.000 0.436 215 P HA -0.134 nan 4.420 nan 0.000 0.215 215 P C -1.545 175.793 177.300 0.063 0.000 1.157 215 P CA 1.556 64.693 63.100 0.062 0.000 0.874 215 P CB -0.570 31.169 31.700 0.064 0.000 0.790 216 P HA -0.114 nan 4.420 nan 0.000 0.215 216 P C 1.871 179.212 177.300 0.068 0.000 1.157 216 P CA 0.968 64.106 63.100 0.064 0.000 0.863 216 P CB -0.462 31.277 31.700 0.066 0.000 0.787 217 V N -0.536 119.431 119.914 0.088 0.000 2.871 217 V HA -0.085 4.035 4.120 0.000 0.000 0.256 217 V C 2.102 178.235 176.094 0.065 0.000 1.082 217 V CA 1.752 64.103 62.300 0.084 0.000 1.105 217 V CB -1.345 30.547 31.823 0.115 0.000 0.713 217 V HN 0.020 nan 8.190 nan 0.000 0.473 218 A N -0.213 122.645 122.820 0.065 0.000 1.917 218 A HA -0.225 4.095 4.320 0.000 0.000 0.219 218 A C 2.088 179.696 177.584 0.039 0.000 1.182 218 A CA 1.985 54.053 52.037 0.051 0.000 0.633 218 A CB -0.500 18.530 19.000 0.050 0.000 0.819 218 A HN 0.577 nan 8.150 nan 0.000 0.448 219 E N -0.027 120.196 120.200 0.039 0.000 2.204 219 E HA -0.134 4.216 4.350 0.000 0.000 0.194 219 E C 1.879 178.496 176.600 0.028 0.000 0.989 219 E CA 1.075 57.494 56.400 0.030 0.000 0.824 219 E CB -0.332 29.385 29.700 0.029 0.000 0.756 219 E HN 0.786 nan 8.360 nan 0.000 0.477 220 E N 0.668 120.888 120.200 0.033 0.000 2.107 220 E HA -0.080 4.270 4.350 0.000 0.000 0.191 220 E C 2.021 178.635 176.600 0.023 0.000 0.982 220 E CA 0.825 57.242 56.400 0.029 0.000 0.809 220 E CB -0.033 29.687 29.700 0.034 0.000 0.756 220 E HN 0.164 nan 8.360 nan 0.000 0.459 221 A N 1.765 124.600 122.820 0.026 0.000 1.902 221 A HA -0.194 4.126 4.320 0.000 0.000 0.217 221 A C 2.119 179.711 177.584 0.014 0.000 1.181 221 A CA 1.315 53.364 52.037 0.019 0.000 0.623 221 A CB -0.443 18.571 19.000 0.024 0.000 0.818 221 A HN 0.066 nan 8.150 nan 0.000 0.443 222 R N -0.078 120.432 120.500 0.016 0.000 2.091 222 R HA -0.182 4.158 4.340 0.000 0.000 0.238 222 R C 2.029 178.335 176.300 0.010 0.000 1.136 222 R CA 1.833 57.941 56.100 0.012 0.000 0.959 222 R CB -0.278 30.030 30.300 0.014 0.000 0.856 222 R HN 0.707 nan 8.270 nan 0.000 0.437 223 E N 0.496 120.703 120.200 0.012 0.000 2.038 223 E HA -0.246 4.105 4.350 0.000 0.000 0.195 223 E C 2.125 178.729 176.600 0.008 0.000 1.000 223 E CA 1.477 57.884 56.400 0.011 0.000 0.803 223 E CB -0.224 29.484 29.700 0.013 0.000 0.750 223 E HN 0.334 nan 8.360 nan 0.000 0.448 224 L N 0.913 122.141 121.223 0.008 0.000 2.017 224 L HA -0.211 4.129 4.340 0.000 0.000 0.208 224 L C 2.333 179.204 176.870 0.002 0.000 1.073 224 L CA 1.198 56.041 54.840 0.005 0.000 0.745 224 L CB -0.107 41.955 42.059 0.004 0.000 0.894 224 L HN 0.115 nan 8.230 nan 0.000 0.432 225 L N -0.967 120.257 121.223 0.001 0.000 2.027 225 L HA -0.202 4.138 4.340 0.000 0.000 0.206 225 L C 2.501 179.370 176.870 -0.002 0.000 1.074 225 L CA 1.784 56.622 54.840 -0.003 0.000 0.745 225 L CB -0.946 41.110 42.059 -0.005 0.000 0.898 225 L HN 0.255 nan 8.230 nan 0.000 0.433 226 T N -0.284 114.271 114.554 0.001 0.000 2.684 226 T HA -0.173 4.177 4.350 0.000 0.000 0.267 226 T C 1.798 176.498 174.700 0.001 0.000 1.036 226 T CA 1.511 63.612 62.100 0.001 0.000 1.148 226 T CB -0.703 68.167 68.868 0.003 0.000 0.863 226 T HN 0.572 nan 8.240 nan 0.000 0.436 227 G N 0.634 109.435 108.800 0.002 0.000 2.501 227 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 227 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 227 G C 1.501 176.401 174.900 0.000 0.000 1.114 227 G CA 0.254 45.355 45.100 0.002 0.000 0.757 227 G HN 0.415 nan 8.290 nan 0.000 0.559 228 R N -0.668 119.831 120.500 -0.001 0.000 2.468 228 R HA 0.292 4.632 4.340 0.000 0.000 0.280 228 R C 1.409 177.706 176.300 -0.005 0.000 0.963 228 R CA 0.381 56.479 56.100 -0.003 0.000 1.083 228 R CB 0.418 30.715 30.300 -0.005 0.000 1.200 228 R HN 0.264 nan 8.270 nan 0.000 0.541 229 G N 1.212 110.010 108.800 -0.004 0.000 2.198 229 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 229 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 229 G C 0.293 175.190 174.900 -0.006 0.000 1.042 229 G CA 0.015 45.112 45.100 -0.004 0.000 0.791 229 G HN 0.336 nan 8.290 nan 0.000 0.502 230 L N -0.851 120.368 121.223 -0.007 0.000 2.906 230 L HA 0.410 4.750 4.340 0.000 0.000 0.255 230 L C 2.559 179.424 176.870 -0.009 0.000 1.166 230 L CA 0.544 55.378 54.840 -0.009 0.000 0.977 230 L CB 0.095 42.146 42.059 -0.013 0.000 1.313 230 L HN 0.301 nan 8.230 nan 0.000 0.549 231 A N 0.249 123.065 122.820 -0.006 0.000 2.024 231 A HA -0.221 4.099 4.320 0.000 0.000 0.220 231 A C 1.624 179.205 177.584 -0.005 0.000 1.164 231 A CA 2.049 54.084 52.037 -0.004 0.000 0.643 231 A CB -0.264 18.735 19.000 -0.001 0.000 0.806 231 A HN 0.337 nan 8.150 nan 0.000 0.451 232 D N -1.119 119.278 120.400 -0.005 0.000 2.323 232 D HA 0.033 4.673 4.640 0.000 0.000 0.209 232 D C 1.787 178.082 176.300 -0.008 0.000 0.973 232 D CA 0.639 54.636 54.000 -0.005 0.000 0.874 232 D CB -0.068 40.730 40.800 -0.004 0.000 0.930 232 D HN 0.456 nan 8.370 nan 0.000 0.521 233 R N -0.929 119.565 120.500 -0.010 0.000 2.362 233 R HA 0.294 4.634 4.340 0.000 0.000 0.227 233 R C -0.325 175.962 176.300 -0.021 0.000 0.905 233 R CA -0.057 56.035 56.100 -0.014 0.000 1.067 233 R CB 0.653 30.945 30.300 -0.013 0.000 1.078 233 R HN 0.015 nan 8.270 nan 0.000 0.516 234 C N 1.178 120.467 119.300 -0.019 0.000 2.516 234 C HA 0.309 4.769 4.460 0.000 0.000 0.338 234 C C -0.630 174.351 174.990 -0.015 0.000 1.132 234 C CA -0.747 58.257 59.018 -0.023 0.000 1.310 234 C CB 1.098 28.823 27.740 -0.025 0.000 1.898 234 C HN 0.373 nan 8.230 nan 0.000 0.452 235 E N 4.190 124.381 120.200 -0.015 0.000 2.301 235 E HA 0.427 4.777 4.350 0.000 0.000 0.275 235 E C -0.460 176.138 176.600 -0.002 0.000 1.030 235 E CA -0.342 56.054 56.400 -0.007 0.000 0.852 235 E CB 0.971 30.667 29.700 -0.007 0.000 1.060 235 E HN 0.515 nan 8.360 nan 0.000 0.401 236 I N 4.124 124.698 120.570 0.006 0.000 2.355 236 I HA 0.219 4.389 4.170 0.000 0.000 0.288 236 I C -0.343 175.785 176.117 0.020 0.000 0.999 236 I CA -0.373 60.935 61.300 0.014 0.000 1.163 236 I CB 0.668 38.677 38.000 0.016 0.000 1.316 236 I HN 0.380 nan 8.210 nan 0.000 0.454 237 L N 8.555 129.794 121.223 0.027 0.000 2.283 237 L HA 0.374 4.714 4.340 0.000 0.000 0.281 237 L C -2.179 174.716 176.870 0.042 0.000 1.033 237 L CA -1.626 53.234 54.840 0.033 0.000 0.848 237 L CB 1.373 43.454 42.059 0.036 0.000 1.226 237 L HN 0.264 nan 8.230 nan 0.000 0.429 238 P HA 0.440 nan 4.420 nan 0.000 0.275 238 P C 0.124 177.445 177.300 0.035 0.000 1.228 238 P CA 0.249 63.373 63.100 0.040 0.000 0.786 238 P CB 1.871 33.593 31.700 0.036 0.000 0.927 239 G N 1.238 110.055 108.800 0.028 0.000 2.334 239 G HA2 -0.015 3.945 3.960 0.000 0.000 0.315 239 G HA3 -0.015 3.945 3.960 0.000 0.000 0.315 239 G C -1.626 173.256 174.900 -0.029 0.000 1.284 239 G CA -0.729 44.374 45.100 0.005 0.000 0.985 239 G HN 0.574 nan 8.290 nan 0.000 0.504 240 D N 0.393 120.756 120.400 -0.062 0.000 2.371 240 D HA 0.406 5.046 4.640 0.000 0.000 0.256 240 D C 1.785 178.044 176.300 -0.068 0.000 1.193 240 D CA -0.407 53.504 54.000 -0.149 0.000 0.881 240 D CB 0.380 41.113 40.800 -0.112 0.000 1.143 240 D HN 0.455 nan 8.370 nan 0.000 0.473 241 F N 2.847 122.797 119.950 -0.000 0.000 2.451 241 F HA 0.020 4.547 4.527 0.000 0.000 0.299 241 F C 1.492 177.229 175.800 -0.104 0.000 1.101 241 F CA 0.027 57.988 58.000 -0.064 0.000 1.436 241 F CB -1.204 37.727 39.000 -0.116 0.000 1.074 241 F HN 0.220 nan 8.300 nan 0.000 0.553 242 F N 1.112 121.130 119.950 0.113 0.000 2.269 242 F HA -0.085 4.442 4.527 0.000 0.000 0.301 242 F C 2.174 177.993 175.800 0.030 0.000 1.082 242 F CA 1.655 59.699 58.000 0.074 0.000 1.360 242 F CB -0.368 38.601 39.000 -0.051 0.000 1.041 242 F HN 0.004 nan 8.300 nan 0.000 0.512 243 E N -1.136 119.169 120.200 0.176 0.000 2.140 243 E HA -0.063 4.287 4.350 0.000 0.000 0.191 243 E C 2.255 178.901 176.600 0.078 0.000 0.973 243 E CA 1.495 57.955 56.400 0.100 0.000 0.829 243 E CB -0.312 29.423 29.700 0.059 0.000 0.781 243 E HN 0.319 nan 8.360 nan 0.000 0.466 244 T N -1.532 113.074 114.554 0.087 0.000 3.057 244 T HA 0.176 4.526 4.350 0.000 0.000 0.254 244 T C 0.968 175.711 174.700 0.071 0.000 1.094 244 T CA -0.232 61.912 62.100 0.073 0.000 1.088 244 T CB -0.175 68.739 68.868 0.076 0.000 0.934 244 T HN -0.052 nan 8.240 nan 0.000 0.497 245 I N 3.957 124.568 120.570 0.068 0.000 2.907 245 I HA 0.093 4.263 4.170 0.000 0.000 0.285 245 I C -2.167 173.990 176.117 0.066 0.000 1.189 245 I CA -1.486 59.843 61.300 0.047 0.000 1.376 245 I CB 0.050 38.020 38.000 -0.049 0.000 1.420 245 I HN 0.109 nan 8.210 nan 0.000 0.544 246 P HA 0.118 nan 4.420 nan 0.000 0.271 246 P C -0.759 176.632 177.300 0.152 0.000 1.216 246 P CA -0.293 62.867 63.100 0.099 0.000 0.771 246 P CB 0.505 32.247 31.700 0.069 0.000 0.864 247 D N 1.284 121.740 120.400 0.095 0.000 2.362 247 D HA 0.361 5.001 4.640 0.000 0.000 0.242 247 D C 1.496 177.867 176.300 0.118 0.000 1.132 247 D CA 1.012 55.071 54.000 0.099 0.000 0.907 247 D CB 0.159 40.987 40.800 0.047 0.000 1.195 247 D HN 0.621 nan 8.370 nan 0.000 0.429 248 G N 0.166 109.052 108.800 0.143 0.000 2.136 248 G HA2 -0.119 3.841 3.960 0.000 0.000 0.242 248 G HA3 -0.119 3.841 3.960 0.000 0.000 0.242 248 G C 0.445 175.373 174.900 0.047 0.000 0.989 248 G CA 0.256 45.409 45.100 0.089 0.000 0.682 248 G HN 0.773 nan 8.290 nan 0.000 0.522 249 A N -0.331 122.502 122.820 0.023 0.000 2.351 249 A HA 0.601 4.921 4.320 0.000 0.000 0.257 249 A C 1.236 178.722 177.584 -0.163 0.000 1.087 249 A CA 0.644 52.543 52.037 -0.231 0.000 0.798 249 A CB 0.435 18.999 19.000 -0.726 0.000 1.033 249 A HN 0.128 nan 8.150 nan 0.000 0.488 250 D N -0.480 119.827 120.400 -0.156 0.000 2.123 250 D HA 0.029 4.669 4.640 0.000 0.000 0.200 250 D C 0.361 176.616 176.300 -0.075 0.000 0.976 250 D CA 1.659 55.616 54.000 -0.071 0.000 0.831 250 D CB 0.206 40.979 40.800 -0.046 0.000 0.974 250 D HN 0.267 nan 8.370 nan 0.000 0.469 251 V N 0.100 119.903 119.914 -0.184 0.000 2.760 251 V HA 0.355 4.475 4.120 0.000 0.000 0.309 251 V C -1.861 174.046 176.094 -0.311 0.000 1.077 251 V CA -0.796 61.428 62.300 -0.127 0.000 0.910 251 V CB 1.628 33.446 31.823 -0.008 0.000 1.008 251 V HN -0.074 nan 8.190 nan 0.000 0.424 252 Y N 5.923 126.174 120.300 -0.082 0.000 2.377 252 Y HA 0.699 5.249 4.550 0.000 0.000 0.339 252 Y C 0.078 175.900 175.900 -0.130 0.000 1.011 252 Y CA -0.735 57.300 58.100 -0.108 0.000 1.093 252 Y CB 1.948 40.330 38.460 -0.131 0.000 1.201 252 Y HN 0.436 nan 8.280 nan 0.000 0.455 253 L N 5.074 126.294 121.223 -0.004 0.000 2.346 253 L HA 0.630 4.970 4.340 0.000 0.000 0.274 253 L C -0.940 175.877 176.870 -0.088 0.000 1.007 253 L CA -0.938 53.865 54.840 -0.062 0.000 0.818 253 L CB 2.495 44.519 42.059 -0.059 0.000 1.284 253 L HN 0.642 nan 8.230 nan 0.000 0.424 254 I N 3.257 123.753 120.570 -0.123 0.000 2.560 254 I HA 0.261 4.431 4.170 0.000 0.000 0.283 254 I C -1.126 174.907 176.117 -0.139 0.000 1.115 254 I CA -0.350 60.870 61.300 -0.133 0.000 1.066 254 I CB 1.433 39.330 38.000 -0.172 0.000 1.221 254 I HN 0.594 nan 8.210 nan 0.000 0.450 255 K N 6.546 126.879 120.400 -0.112 0.000 2.358 255 K HA 0.407 4.727 4.320 0.000 0.000 0.260 255 K C -0.263 176.283 176.600 -0.091 0.000 0.956 255 K CA -0.332 55.837 56.287 -0.196 0.000 0.834 255 K CB 0.519 32.905 32.500 -0.189 0.000 1.102 255 K HN 0.656 nan 8.250 nan 0.000 0.431 256 H N 1.510 120.507 119.070 -0.122 0.000 2.713 256 H HA -0.152 4.404 4.556 0.000 0.000 0.311 256 H C 0.341 175.719 175.328 0.084 0.000 1.175 256 H CA 0.811 56.725 56.048 -0.223 0.000 1.143 256 H CB -1.702 28.063 29.762 0.005 0.000 1.434 256 H HN 0.386 nan 8.280 nan 0.000 0.418 257 V N -0.582 119.459 119.914 0.211 0.000 2.854 257 V HA -0.014 4.106 4.120 0.000 0.000 0.236 257 V C 2.563 178.994 176.094 0.561 0.000 1.157 257 V CA 0.723 63.266 62.300 0.405 0.000 1.187 257 V CB -0.033 31.955 31.823 0.276 0.000 0.949 257 V HN 0.250 nan 8.190 nan 0.000 0.488 258 L N 1.244 122.712 121.223 0.408 0.000 2.131 258 L HA -0.199 4.141 4.340 0.000 0.000 0.210 258 L C 2.516 179.743 176.870 0.594 0.000 1.092 258 L CA 2.278 57.428 54.840 0.516 0.000 0.759 258 L CB -0.886 41.424 42.059 0.419 0.000 0.903 258 L HN 0.702 nan 8.230 nan 0.000 0.435 259 H N -2.276 117.026 119.070 0.387 0.000 2.559 259 H HA -0.073 4.483 4.556 0.000 0.000 0.273 259 H C 0.963 176.386 175.328 0.158 0.000 1.000 259 H CA 0.425 56.633 56.048 0.267 0.000 1.195 259 H CB -0.110 29.809 29.762 0.262 0.000 1.368 259 H HN 0.277 nan 8.280 nan 0.000 0.592 260 D N 0.240 120.857 120.400 0.361 0.000 2.347 260 D HA -0.019 4.621 4.640 0.000 0.000 0.215 260 D C -0.431 175.663 176.300 -0.344 0.000 0.976 260 D CA 0.541 54.478 54.000 -0.104 0.000 0.884 260 D CB 0.049 40.763 40.800 -0.143 0.000 0.915 260 D HN 0.471 nan 8.370 nan 0.000 0.526 261 W N 1.367 122.803 121.300 0.226 0.000 2.761 261 W HA 0.230 4.890 4.660 0.000 0.000 0.340 261 W C 0.138 176.727 176.519 0.117 0.000 1.072 261 W CA -1.233 56.221 57.345 0.182 0.000 1.215 261 W CB 0.851 30.436 29.460 0.207 0.000 1.420 261 W HN -0.255 nan 8.180 nan 0.000 0.519 262 D N -0.117 120.482 120.400 0.332 0.000 2.384 262 D HA 0.016 4.656 4.640 0.000 0.000 0.244 262 D C 0.753 177.158 176.300 0.175 0.000 1.251 262 D CA -0.006 54.106 54.000 0.187 0.000 0.961 262 D CB 0.613 41.492 40.800 0.133 0.000 1.116 262 D HN 0.291 nan 8.370 nan 0.000 0.484 263 D N -0.471 119.987 120.400 0.097 0.000 2.106 263 D HA -0.161 4.479 4.640 0.000 0.000 0.191 263 D C 1.308 177.660 176.300 0.086 0.000 0.997 263 D CA 1.311 55.353 54.000 0.070 0.000 0.834 263 D CB -0.229 40.590 40.800 0.031 0.000 0.956 263 D HN 0.437 nan 8.370 nan 0.000 0.448 264 D N 0.300 120.749 120.400 0.082 0.000 2.144 264 D HA -0.108 4.532 4.640 0.000 0.000 0.199 264 D C 1.547 177.897 176.300 0.083 0.000 0.984 264 D CA 0.787 54.829 54.000 0.070 0.000 0.834 264 D CB -0.216 40.617 40.800 0.056 0.000 0.955 264 D HN 0.191 nan 8.370 nan 0.000 0.465 265 D N -0.077 120.399 120.400 0.127 0.000 2.149 265 D HA -0.073 4.567 4.640 0.000 0.000 0.201 265 D C 2.283 178.629 176.300 0.076 0.000 0.972 265 D CA 0.268 54.331 54.000 0.105 0.000 0.835 265 D CB -0.056 40.883 40.800 0.230 0.000 0.966 265 D HN 0.041 nan 8.370 nan 0.000 0.476 266 V N 0.771 120.779 119.914 0.157 0.000 2.332 266 V HA -0.214 3.906 4.120 0.000 0.000 0.248 266 V C 2.659 178.804 176.094 0.084 0.000 1.055 266 V CA 1.056 63.442 62.300 0.145 0.000 1.038 266 V CB -0.401 31.544 31.823 0.202 0.000 0.651 266 V HN 0.059 nan 8.190 nan 0.000 0.450 267 V N -0.399 119.561 119.914 0.078 0.000 2.343 267 V HA -0.267 3.853 4.120 0.000 0.000 0.247 267 V C 2.571 178.694 176.094 0.048 0.000 1.051 267 V CA 2.048 64.380 62.300 0.054 0.000 1.036 267 V CB -0.777 31.075 31.823 0.047 0.000 0.654 267 V HN 0.461 nan 8.190 nan 0.000 0.451 268 R N -0.470 120.072 120.500 0.070 0.000 2.091 268 R HA -0.132 4.208 4.340 0.000 0.000 0.238 268 R C 2.220 178.620 176.300 0.167 0.000 1.136 268 R CA 1.767 57.945 56.100 0.130 0.000 0.959 268 R CB -0.381 30.001 30.300 0.136 0.000 0.856 268 R HN 0.462 nan 8.270 nan 0.000 0.437 269 I N 0.538 121.143 120.570 0.059 0.000 2.252 269 I HA -0.269 3.901 4.170 0.000 0.000 0.245 269 I C 2.147 178.150 176.117 -0.190 0.000 1.102 269 I CA 1.116 62.321 61.300 -0.158 0.000 1.385 269 I CB -0.181 37.701 38.000 -0.197 0.000 1.064 269 I HN 0.139 nan 8.210 nan 0.000 0.414 270 L N 0.180 121.346 121.223 -0.094 0.000 2.017 270 L HA -0.194 4.146 4.340 0.000 0.000 0.208 270 L C 2.763 179.572 176.870 -0.102 0.000 1.073 270 L CA 1.454 56.235 54.840 -0.098 0.000 0.745 270 L CB -0.608 41.433 42.059 -0.031 0.000 0.894 270 L HN 0.158 nan 8.230 nan 0.000 0.432 271 R N -0.296 120.173 120.500 -0.052 0.000 2.096 271 R HA -0.198 4.142 4.340 0.000 0.000 0.235 271 R C 2.409 178.669 176.300 -0.067 0.000 1.127 271 R CA 1.322 57.398 56.100 -0.041 0.000 0.968 271 R CB -0.308 29.993 30.300 0.002 0.000 0.861 271 R HN 0.152 nan 8.270 nan 0.000 0.440 272 R N 1.297 121.749 120.500 -0.080 0.000 2.096 272 R HA -0.054 4.287 4.340 0.000 0.000 0.235 272 R C 1.866 178.033 176.300 -0.221 0.000 1.127 272 R CA 1.440 57.465 56.100 -0.124 0.000 0.968 272 R CB -0.390 29.776 30.300 -0.223 0.000 0.861 272 R HN 0.205 nan 8.270 nan 0.000 0.440 273 I N 0.225 120.619 120.570 -0.293 0.000 2.252 273 I HA -0.169 4.001 4.170 0.000 0.000 0.245 273 I C 2.348 178.245 176.117 -0.366 0.000 1.102 273 I CA 1.153 62.208 61.300 -0.408 0.000 1.385 273 I CB -0.491 37.257 38.000 -0.419 0.000 1.064 273 I HN 0.293 nan 8.210 nan 0.000 0.414 274 A N 1.094 123.773 122.820 -0.233 0.000 1.917 274 A HA -0.285 4.035 4.320 0.000 0.000 0.219 274 A C 2.446 179.944 177.584 -0.143 0.000 1.182 274 A CA 2.730 54.666 52.037 -0.169 0.000 0.633 274 A CB -1.385 17.552 19.000 -0.105 0.000 0.819 274 A HN 0.542 nan 8.150 nan 0.000 0.448 275 T N -2.244 112.237 114.554 -0.123 0.000 2.929 275 T HA 0.336 4.686 4.350 0.000 0.000 0.271 275 T C 0.939 175.584 174.700 -0.092 0.000 1.085 275 T CA 1.024 63.074 62.100 -0.084 0.000 1.125 275 T CB -0.581 68.254 68.868 -0.054 0.000 0.874 275 T HN 0.722 nan 8.240 nan 0.000 0.494 279 P HA -0.200 nan 4.420 nan 0.000 0.218 279 P C 0.279 177.583 177.300 0.007 0.000 1.148 279 P CA 1.445 64.547 63.100 0.005 0.000 0.822 279 P CB 0.102 31.804 31.700 0.002 0.000 0.784 280 D N -2.447 117.960 120.400 0.012 0.000 2.363 280 D HA 0.071 4.711 4.640 0.000 0.000 0.214 280 D C 0.230 176.541 176.300 0.019 0.000 1.093 280 D CA 0.039 54.045 54.000 0.010 0.000 0.837 280 D CB -0.247 40.557 40.800 0.006 0.000 0.948 280 D HN -0.009 nan 8.370 nan 0.000 0.507 281 S N 0.462 116.183 115.700 0.035 0.000 2.600 281 S HA 0.361 4.831 4.470 0.000 0.000 0.265 281 S C 0.370 174.998 174.600 0.048 0.000 1.325 281 S CA -0.354 57.883 58.200 0.062 0.000 1.002 281 S CB 1.136 64.419 63.200 0.138 0.000 0.921 281 S HN 0.122 nan 8.310 nan 0.000 0.554 282 R N 0.552 121.086 120.500 0.057 0.000 2.750 282 R HA 0.545 4.885 4.340 0.000 0.000 0.281 282 R C -1.350 174.967 176.300 0.027 0.000 0.972 282 R CA -0.837 55.275 56.100 0.020 0.000 0.912 282 R CB 1.391 31.695 30.300 0.007 0.000 1.187 282 R HN 0.468 nan 8.270 nan 0.000 0.464 283 L N 2.771 123.976 121.223 -0.030 0.000 2.322 283 L HA 0.525 4.865 4.340 0.000 0.000 0.281 283 L C -1.177 175.604 176.870 -0.148 0.000 1.014 283 L CA -0.330 54.478 54.840 -0.054 0.000 0.815 283 L CB 1.283 43.290 42.059 -0.086 0.000 1.247 283 L HN 0.487 nan 8.230 nan 0.000 0.421 284 L N 6.376 127.487 121.223 -0.187 0.000 2.277 284 L HA 0.459 4.799 4.340 0.000 0.000 0.284 284 L C -0.645 176.091 176.870 -0.223 0.000 1.028 284 L CA -0.871 53.812 54.840 -0.262 0.000 0.835 284 L CB 1.534 43.373 42.059 -0.365 0.000 1.215 284 L HN 0.327 nan 8.230 nan 0.000 0.425 285 V N 5.457 125.220 119.914 -0.252 0.000 2.408 285 V HA 0.295 4.415 4.120 0.000 0.000 0.267 285 V C 0.341 176.253 176.094 -0.303 0.000 1.047 285 V CA -0.000 62.119 62.300 -0.301 0.000 0.937 285 V CB 1.282 32.845 31.823 -0.433 0.000 0.999 285 V HN 0.501 nan 8.190 nan 0.000 0.472 286 I N 5.338 125.744 120.570 -0.275 0.000 2.354 286 I HA 0.580 4.750 4.170 0.000 0.000 0.286 286 I C -0.324 175.576 176.117 -0.360 0.000 1.007 286 I CA 0.050 61.184 61.300 -0.276 0.000 1.167 286 I CB 1.197 39.048 38.000 -0.248 0.000 1.320 286 I HN 0.534 nan 8.210 nan 0.000 0.458 287 D N 3.682 123.923 120.400 -0.264 0.000 2.692 287 D HA 0.224 4.864 4.640 0.000 0.000 0.290 287 D C -1.221 175.117 176.300 0.063 0.000 1.281 287 D CA -0.636 53.267 54.000 -0.162 0.000 0.804 287 D CB 1.827 42.579 40.800 -0.081 0.000 1.331 287 D HN 0.248 nan 8.370 nan 0.000 0.432 288 N N 0.838 119.678 118.700 0.232 0.000 2.470 288 N HA 0.256 4.996 4.740 0.000 0.000 0.268 288 N C -0.515 175.144 175.510 0.248 0.000 1.136 288 N CA -0.121 53.082 53.050 0.254 0.000 0.961 288 N CB 0.598 39.270 38.487 0.309 0.000 1.067 288 N HN 0.208 nan 8.380 nan 0.000 0.468 289 L N 3.337 124.674 121.223 0.190 0.000 2.307 289 L HA 0.415 4.755 4.340 0.000 0.000 0.284 289 L C 0.098 177.051 176.870 0.139 0.000 1.023 289 L CA -0.591 54.365 54.840 0.193 0.000 0.810 289 L CB 1.214 43.371 42.059 0.163 0.000 1.231 289 L HN 0.342 nan 8.230 nan 0.000 0.423 290 I N 3.405 124.048 120.570 0.122 0.000 2.471 290 I HA 0.156 4.326 4.170 0.000 0.000 0.286 290 I C 0.231 176.388 176.117 0.068 0.000 1.079 290 I CA -0.243 61.104 61.300 0.079 0.000 1.398 290 I CB 0.505 38.537 38.000 0.053 0.000 1.403 290 I HN 0.638 nan 8.210 nan 0.000 0.530 291 D N 4.852 125.285 120.400 0.056 0.000 2.624 291 D HA 0.209 4.849 4.640 0.000 0.000 0.257 291 D C 0.453 176.772 176.300 0.032 0.000 1.167 291 D CA -0.466 53.561 54.000 0.046 0.000 1.086 291 D CB 0.444 41.272 40.800 0.046 0.000 1.210 291 D HN 0.417 nan 8.370 nan 0.000 0.631 292 E N -1.332 118.884 120.200 0.027 0.000 2.482 292 E HA 0.066 4.416 4.350 0.000 0.000 0.196 292 E C 0.214 176.824 176.600 0.016 0.000 1.047 292 E CA 0.384 56.795 56.400 0.019 0.000 0.869 292 E CB 0.152 29.862 29.700 0.017 0.000 0.836 292 E HN 0.183 nan 8.360 nan 0.000 0.520 293 R N 1.434 121.947 120.500 0.021 0.000 2.782 293 R HA 0.183 4.523 4.340 0.000 0.000 0.293 293 R C -2.532 173.782 176.300 0.023 0.000 1.333 293 R CA -1.236 54.875 56.100 0.019 0.000 1.479 293 R CB 0.823 31.135 30.300 0.020 0.000 1.306 293 R HN 0.018 nan 8.270 nan 0.000 0.654 294 P HA 0.121 nan 4.420 nan 0.000 0.276 294 P C -0.180 177.133 177.300 0.021 0.000 1.230 294 P CA -0.133 62.983 63.100 0.027 0.000 0.776 294 P CB 1.166 32.879 31.700 0.021 0.000 0.888 295 A N 3.172 126.015 122.820 0.037 0.000 2.425 295 A HA 0.395 4.715 4.320 0.000 0.000 0.242 295 A C 1.747 179.351 177.584 0.033 0.000 1.077 295 A CA 0.248 52.310 52.037 0.041 0.000 0.781 295 A CB -0.206 18.831 19.000 0.061 0.000 1.020 295 A HN 0.625 nan 8.150 nan 0.000 0.494 296 A N 1.578 124.417 122.820 0.032 0.000 1.903 296 A HA -0.197 4.123 4.320 0.000 0.000 0.219 296 A C 2.443 180.100 177.584 0.122 0.000 1.191 296 A CA 2.925 54.968 52.037 0.010 0.000 0.638 296 A CB -1.359 17.689 19.000 0.080 0.000 0.823 296 A HN 1.758 nan 8.150 nan 0.000 0.451 297 S N -1.344 114.486 115.700 0.217 0.000 2.399 297 S HA -0.137 4.333 4.470 0.000 0.000 0.231 297 S C 1.783 176.514 174.600 0.218 0.000 1.022 297 S CA 1.815 60.189 58.200 0.290 0.000 0.983 297 S CB -1.108 62.200 63.200 0.180 0.000 0.803 297 S HN 0.526 nan 8.310 nan 0.000 0.480 298 T N 2.980 117.615 114.554 0.136 0.000 2.777 298 T HA 0.149 4.499 4.350 0.000 0.000 0.266 298 T C 1.665 176.421 174.700 0.093 0.000 1.040 298 T CA 1.298 63.467 62.100 0.115 0.000 1.141 298 T CB -0.448 68.474 68.868 0.090 0.000 0.868 298 T HN 0.334 nan 8.240 nan 0.000 0.444 299 L N -0.432 120.806 121.223 0.024 0.000 2.217 299 L HA 0.030 4.370 4.340 0.000 0.000 0.211 299 L C 2.213 179.062 176.870 -0.035 0.000 1.107 299 L CA 0.948 55.758 54.840 -0.050 0.000 0.783 299 L CB -0.548 41.415 42.059 -0.161 0.000 0.919 299 L HN 0.199 nan 8.230 nan 0.000 0.442 300 F N -0.203 119.785 119.950 0.063 0.000 2.134 300 F HA -0.177 4.350 4.527 0.000 0.000 0.299 300 F C 2.410 178.280 175.800 0.117 0.000 1.097 300 F CA 1.166 59.215 58.000 0.082 0.000 1.264 300 F CB -0.784 38.246 39.000 0.049 0.000 1.001 300 F HN -0.233 nan 8.300 nan 0.000 0.479 301 V N -0.040 120.043 119.914 0.282 0.000 2.407 301 V HA -0.310 3.810 4.120 0.000 0.000 0.248 301 V C 2.036 178.201 176.094 0.119 0.000 1.055 301 V CA 2.133 64.549 62.300 0.192 0.000 1.049 301 V CB -0.717 31.198 31.823 0.154 0.000 0.662 301 V HN 0.300 nan 8.190 nan 0.000 0.455 302 D N -0.161 120.299 120.400 0.099 0.000 2.123 302 D HA -0.229 4.411 4.640 0.000 0.000 0.196 302 D C 1.956 178.275 176.300 0.032 0.000 0.992 302 D CA 1.406 55.432 54.000 0.044 0.000 0.833 302 D CB -0.084 40.736 40.800 0.033 0.000 0.954 302 D HN 0.303 nan 8.370 nan 0.000 0.455 303 L N -0.089 121.195 121.223 0.102 0.000 2.109 303 L HA 0.054 4.394 4.340 0.000 0.000 0.207 303 L C 2.051 178.964 176.870 0.072 0.000 1.086 303 L CA 1.101 56.011 54.840 0.116 0.000 0.760 303 L CB -0.763 41.451 42.059 0.258 0.000 0.910 303 L HN 0.243 nan 8.230 nan 0.000 0.437 304 L N -0.867 120.492 121.223 0.227 0.000 2.042 304 L HA -0.213 4.127 4.340 0.000 0.000 0.210 304 L C 2.284 179.079 176.870 -0.124 0.000 1.076 304 L CA 1.825 56.761 54.840 0.160 0.000 0.749 304 L CB -0.559 41.698 42.059 0.330 0.000 0.893 304 L HN 0.272 nan 8.230 nan 0.000 0.432 305 L N -1.272 119.875 121.223 -0.126 0.000 2.042 305 L HA -0.232 4.108 4.340 0.000 0.000 0.210 305 L C 2.510 179.229 176.870 -0.252 0.000 1.076 305 L CA 1.294 55.991 54.840 -0.239 0.000 0.749 305 L CB -0.748 41.166 42.059 -0.242 0.000 0.893 305 L HN 0.399 nan 8.230 nan 0.000 0.432 306 L N -0.560 120.546 121.223 -0.195 0.000 2.017 306 L HA -0.160 4.180 4.340 0.000 0.000 0.208 306 L C 2.385 179.095 176.870 -0.266 0.000 1.073 306 L CA 1.684 56.409 54.840 -0.192 0.000 0.745 306 L CB -0.465 41.507 42.059 -0.144 0.000 0.894 306 L HN -0.094 nan 8.230 nan 0.000 0.432 307 V N -0.130 119.550 119.914 -0.391 0.000 2.255 307 V HA -0.321 3.799 4.120 0.000 0.000 0.247 307 V C 2.569 178.426 176.094 -0.395 0.000 1.051 307 V CA 2.296 64.279 62.300 -0.528 0.000 1.018 307 V CB -0.580 30.579 31.823 -1.106 0.000 0.641 307 V HN 0.469 nan 8.190 nan 0.000 0.445 308 L N 0.069 121.023 121.223 -0.450 0.000 2.044 308 L HA -0.047 4.293 4.340 0.000 0.000 0.205 308 L C 1.928 178.428 176.870 -0.617 0.000 1.075 308 L CA 1.753 56.268 54.840 -0.543 0.000 0.747 308 L CB -0.381 41.193 42.059 -0.809 0.000 0.903 308 L HN 0.476 nan 8.230 nan 0.000 0.435 309 V N -5.394 114.190 119.914 -0.550 0.000 3.382 309 V HA 0.539 4.659 4.120 0.000 0.000 0.296 309 V C 1.009 176.915 176.094 -0.312 0.000 1.529 309 V CA 0.182 62.166 62.300 -0.527 0.000 1.048 309 V CB 0.134 31.553 31.823 -0.673 0.000 0.878 309 V HN 0.454 nan 8.190 nan 0.000 0.442 310 G N 0.014 108.674 108.800 -0.233 0.000 2.143 310 G HA2 -0.117 3.843 3.960 0.000 0.000 0.248 310 G HA3 -0.117 3.843 3.960 0.000 0.000 0.248 310 G C 0.606 175.445 174.900 -0.102 0.000 0.991 310 G CA 0.412 45.433 45.100 -0.132 0.000 0.689 310 G HN 1.384 nan 8.290 nan 0.000 0.522 311 G N -0.921 107.790 108.800 -0.148 0.000 2.543 311 G HA2 0.985 4.945 3.960 0.000 0.000 0.267 311 G HA3 0.985 4.945 3.960 0.000 0.000 0.267 311 G C -0.012 174.847 174.900 -0.068 0.000 1.406 311 G CA 0.400 45.448 45.100 -0.087 0.000 1.048 311 G HN 1.833 nan 8.290 nan 0.000 0.548 312 A N -1.415 121.389 122.820 -0.027 0.000 2.590 312 A HA 0.592 4.912 4.320 0.000 0.000 0.294 312 A C -0.930 176.681 177.584 0.044 0.000 1.046 312 A CA -0.658 51.371 52.037 -0.013 0.000 0.684 312 A CB 1.160 20.148 19.000 -0.020 0.000 1.279 312 A HN 0.459 nan 8.150 nan 0.000 0.415 313 E N 0.901 121.133 120.200 0.054 0.000 2.349 313 E HA 0.543 4.893 4.350 0.000 0.000 0.265 313 E C -0.344 176.262 176.600 0.010 0.000 1.064 313 E CA -0.183 56.283 56.400 0.112 0.000 0.886 313 E CB 1.125 30.907 29.700 0.136 0.000 1.036 313 E HN 0.546 nan 8.360 nan 0.000 0.413 314 R N 0.159 120.642 120.500 -0.028 0.000 2.807 314 R HA 0.355 4.695 4.340 0.000 0.000 0.276 314 R C 0.001 176.294 176.300 -0.012 0.000 0.979 314 R CA -0.667 55.322 56.100 -0.186 0.000 0.928 314 R CB 1.786 31.644 30.300 -0.736 0.000 1.191 314 R HN 0.645 nan 8.270 nan 0.000 0.471 315 S N -0.406 115.288 115.700 -0.010 0.000 2.655 315 S HA 0.050 4.520 4.470 0.000 0.000 0.265 315 S C 1.032 175.728 174.600 0.160 0.000 1.240 315 S CA -0.585 57.661 58.200 0.077 0.000 0.986 315 S CB 1.433 64.658 63.200 0.042 0.000 0.985 315 S HN 0.836 nan 8.310 nan 0.000 0.562 316 E N 0.613 120.913 120.200 0.167 0.000 2.051 316 E HA -0.188 4.162 4.350 0.000 0.000 0.192 316 E C 2.056 178.751 176.600 0.159 0.000 0.991 316 E CA 1.595 58.110 56.400 0.193 0.000 0.799 316 E CB -0.371 29.396 29.700 0.113 0.000 0.748 316 E HN 0.832 nan 8.360 nan 0.000 0.449 317 S N 0.011 115.767 115.700 0.093 0.000 2.402 317 S HA -0.158 4.312 4.470 0.000 0.000 0.229 317 S C 1.760 176.392 174.600 0.054 0.000 1.021 317 S CA 1.149 59.388 58.200 0.065 0.000 0.974 317 S CB -0.231 62.993 63.200 0.040 0.000 0.800 317 S HN 0.311 nan 8.310 nan 0.000 0.484 318 E N 0.377 120.592 120.200 0.026 0.000 2.072 318 E HA -0.027 4.323 4.350 0.000 0.000 0.191 318 E C 1.661 178.241 176.600 -0.034 0.000 0.985 318 E CA 1.290 57.666 56.400 -0.040 0.000 0.801 318 E CB -0.317 29.310 29.700 -0.122 0.000 0.750 318 E HN 0.648 nan 8.360 nan 0.000 0.452 319 F N 0.858 120.826 119.950 0.029 0.000 2.171 319 F HA -0.193 4.334 4.527 0.000 0.000 0.300 319 F C 2.443 178.251 175.800 0.014 0.000 1.090 319 F CA 0.753 58.768 58.000 0.025 0.000 1.293 319 F CB -0.088 38.925 39.000 0.021 0.000 1.013 319 F HN 0.043 nan 8.300 nan 0.000 0.486 320 A N -0.058 122.884 122.820 0.202 0.000 1.933 320 A HA -0.131 4.189 4.320 0.000 0.000 0.218 320 A C 2.330 179.961 177.584 0.078 0.000 1.175 320 A CA 1.648 53.752 52.037 0.113 0.000 0.628 320 A CB -1.171 17.876 19.000 0.079 0.000 0.814 320 A HN 0.333 nan 8.150 nan 0.000 0.444 321 A N -0.176 122.682 122.820 0.064 0.000 1.898 321 A HA -0.007 4.313 4.320 0.000 0.000 0.216 321 A C 2.149 179.760 177.584 0.045 0.000 1.181 321 A CA 1.427 53.489 52.037 0.040 0.000 0.620 321 A CB -0.569 18.444 19.000 0.022 0.000 0.819 321 A HN 0.472 nan 8.150 nan 0.000 0.442 322 L N -0.725 120.536 121.223 0.063 0.000 2.093 322 L HA -0.157 4.183 4.340 0.000 0.000 0.208 322 L C 2.506 179.420 176.870 0.073 0.000 1.085 322 L CA 0.941 55.823 54.840 0.071 0.000 0.755 322 L CB -0.614 41.503 42.059 0.096 0.000 0.904 322 L HN 0.352 nan 8.230 nan 0.000 0.435 323 L N -0.340 120.936 121.223 0.088 0.000 2.083 323 L HA -0.195 4.145 4.340 0.000 0.000 0.209 323 L C 2.217 179.103 176.870 0.027 0.000 1.083 323 L CA 1.251 56.121 54.840 0.051 0.000 0.752 323 L CB -0.420 41.667 42.059 0.045 0.000 0.899 323 L HN 0.260 nan 8.230 nan 0.000 0.433 324 E N -0.151 120.067 120.200 0.031 0.000 2.482 324 E HA -0.114 4.236 4.350 0.000 0.000 0.196 324 E C 1.509 178.118 176.600 0.015 0.000 1.047 324 E CA 0.350 56.761 56.400 0.018 0.000 0.869 324 E CB 0.169 29.880 29.700 0.019 0.000 0.836 324 E HN 0.402 nan 8.360 nan 0.000 0.520 325 K N -0.312 120.099 120.400 0.020 0.000 2.404 325 K HA 0.142 4.462 4.320 0.000 0.000 0.194 325 K C 0.887 177.493 176.600 0.011 0.000 1.023 325 K CA 0.244 56.541 56.287 0.016 0.000 1.094 325 K CB 0.701 33.214 32.500 0.021 0.000 0.841 325 K HN -0.099 nan 8.250 nan 0.000 0.523 326 S N -0.529 115.175 115.700 0.007 0.000 2.733 326 S HA 0.168 4.638 4.470 0.000 0.000 0.247 326 S C 0.781 175.370 174.600 -0.017 0.000 1.043 326 S CA 0.144 58.341 58.200 -0.004 0.000 1.066 326 S CB 1.493 64.690 63.200 -0.004 0.000 1.045 326 S HN 0.471 nan 8.310 nan 0.000 0.586 327 G N 1.794 110.587 108.800 -0.013 0.000 2.137 327 G HA2 -0.207 3.753 3.960 0.000 0.000 0.237 327 G HA3 -0.207 3.753 3.960 0.000 0.000 0.237 327 G C -0.253 174.633 174.900 -0.024 0.000 1.002 327 G CA 0.003 45.092 45.100 -0.018 0.000 0.702 327 G HN 0.433 nan 8.290 nan 0.000 0.515 328 L N -0.718 120.493 121.223 -0.020 0.000 2.333 328 L HA 0.873 5.213 4.340 0.000 0.000 0.263 328 L C 0.093 176.955 176.870 -0.013 0.000 1.014 328 L CA -1.375 53.449 54.840 -0.026 0.000 0.820 328 L CB 1.929 43.966 42.059 -0.037 0.000 1.352 328 L HN -0.014 nan 8.230 nan 0.000 0.421 329 R N 0.951 121.441 120.500 -0.017 0.000 2.621 329 R HA 0.457 4.797 4.340 0.000 0.000 0.284 329 R C -1.269 175.023 176.300 -0.014 0.000 0.998 329 R CA -0.873 55.222 56.100 -0.009 0.000 0.895 329 R CB 2.255 32.550 30.300 -0.007 0.000 1.195 329 R HN 0.261 nan 8.270 nan 0.000 0.450 330 V N 2.942 122.852 119.914 -0.006 0.000 2.521 330 V HA -0.037 4.083 4.120 0.000 0.000 0.286 330 V C 1.491 177.579 176.094 -0.010 0.000 1.034 330 V CA 0.526 62.818 62.300 -0.012 0.000 1.045 330 V CB 1.129 32.953 31.823 0.001 0.000 0.974 330 V HN 0.758 nan 8.190 nan 0.000 0.480 331 E N 4.550 124.742 120.200 -0.014 0.000 2.132 331 E HA 0.194 4.544 4.350 0.000 0.000 0.193 331 E C 0.791 177.389 176.600 -0.004 0.000 0.951 331 E CA 0.851 57.247 56.400 -0.008 0.000 0.843 331 E CB 0.436 30.133 29.700 -0.006 0.000 0.807 331 E HN 0.677 nan 8.360 nan 0.000 0.467 332 R N -1.181 119.317 120.500 -0.004 0.000 2.710 332 R HA 0.432 4.772 4.340 0.000 0.000 0.270 332 R C -1.595 174.703 176.300 -0.004 0.000 1.021 332 R CA -0.543 55.558 56.100 0.001 0.000 0.889 332 R CB 2.082 32.387 30.300 0.009 0.000 1.243 332 R HN -0.023 nan 8.270 nan 0.000 0.464 333 S N 2.119 117.819 115.700 0.001 0.000 2.707 333 S HA 0.525 4.995 4.470 0.000 0.000 0.312 333 S C -1.443 173.162 174.600 0.008 0.000 1.116 333 S CA -0.669 57.529 58.200 -0.003 0.000 1.078 333 S CB 0.478 63.680 63.200 0.004 0.000 0.997 333 S HN 0.306 nan 8.310 nan 0.000 0.477 334 L N 6.660 127.889 121.223 0.010 0.000 2.317 334 L HA 0.620 4.960 4.340 0.000 0.000 0.281 334 L C -2.031 174.853 176.870 0.023 0.000 1.024 334 L CA -2.050 52.805 54.840 0.024 0.000 0.810 334 L CB 0.935 43.023 42.059 0.048 0.000 1.240 334 L HN 0.437 nan 8.230 nan 0.000 0.427 335 P HA 0.001 nan 4.420 nan 0.000 0.269 335 P C -0.750 176.573 177.300 0.039 0.000 1.215 335 P CA -0.300 62.820 63.100 0.033 0.000 0.780 335 P CB 0.990 32.709 31.700 0.033 0.000 0.898 336 C N 2.565 121.890 119.300 0.041 0.000 2.892 336 C HA 0.628 5.088 4.460 0.000 0.000 0.360 336 C C 0.563 175.585 174.990 0.053 0.000 1.054 336 C CA 1.115 60.161 59.018 0.047 0.000 1.326 336 C CB -0.494 27.267 27.740 0.034 0.000 1.806 336 C HN 1.045 nan 8.230 nan 0.000 0.490 337 G N 4.024 112.856 108.800 0.053 0.000 2.593 337 G HA2 0.261 4.221 3.960 0.000 0.000 0.237 337 G HA3 0.261 4.221 3.960 0.000 0.000 0.237 337 G C 0.462 175.393 174.900 0.051 0.000 1.312 337 G CA -0.015 45.117 45.100 0.054 0.000 0.896 337 G HN 2.145 nan 8.290 nan 0.000 0.574 338 A N -0.373 122.478 122.820 0.053 0.000 2.571 338 A HA 0.766 5.086 4.320 0.000 0.000 0.274 338 A C 1.253 178.870 177.584 0.056 0.000 1.196 338 A CA 1.224 53.291 52.037 0.049 0.000 0.957 338 A CB -0.102 18.923 19.000 0.042 0.000 1.150 338 A HN 2.170 nan 8.150 nan 0.000 0.539 339 G N 0.207 109.047 108.800 0.067 0.000 2.782 339 G HA2 0.488 4.448 3.960 0.000 0.000 0.201 339 G HA3 0.488 4.448 3.960 0.000 0.000 0.201 339 G C -1.501 173.449 174.900 0.082 0.000 1.374 339 G CA -0.441 44.706 45.100 0.077 0.000 1.039 339 G HN 0.054 nan 8.290 nan 0.000 0.576 340 P HA 0.187 nan 4.420 nan 0.000 0.257 340 P C 0.048 177.415 177.300 0.112 0.000 1.281 340 P CA -0.182 62.980 63.100 0.103 0.000 0.826 340 P CB 0.215 31.986 31.700 0.119 0.000 1.237 341 V N 2.344 122.324 119.914 0.111 0.000 2.572 341 V HA 0.130 4.250 4.120 0.000 0.000 0.291 341 V C 0.867 176.989 176.094 0.047 0.000 1.039 341 V CA 0.199 62.554 62.300 0.093 0.000 1.055 341 V CB 0.171 32.051 31.823 0.096 0.000 0.969 341 V HN 0.115 nan 8.190 nan 0.000 0.482 342 R N 4.142 124.650 120.500 0.014 0.000 2.795 342 R HA 0.616 4.956 4.340 0.000 0.000 0.275 342 R C -1.082 175.181 176.300 -0.062 0.000 0.981 342 R CA -0.879 55.217 56.100 -0.008 0.000 0.917 342 R CB 2.414 32.717 30.300 0.005 0.000 1.202 342 R HN 0.560 nan 8.270 nan 0.000 0.469 343 I N 1.839 122.375 120.570 -0.056 0.000 2.312 343 I HA 0.220 4.390 4.170 0.000 0.000 0.290 343 I C -0.067 175.985 176.117 -0.108 0.000 1.008 343 I CA -0.801 60.438 61.300 -0.102 0.000 1.226 343 I CB 1.615 39.568 38.000 -0.077 0.000 1.371 343 I HN 0.052 nan 8.210 nan 0.000 0.468 344 V N 6.294 126.108 119.914 -0.167 0.000 2.333 344 V HA 0.193 4.313 4.120 0.000 0.000 0.274 344 V C 0.334 176.334 176.094 -0.157 0.000 1.028 344 V CA -0.619 61.588 62.300 -0.154 0.000 0.851 344 V CB 1.070 32.762 31.823 -0.218 0.000 1.000 344 V HN 0.715 nan 8.190 nan 0.000 0.456 345 E N 5.277 125.417 120.200 -0.098 0.000 2.229 345 E HA 0.539 4.889 4.350 0.000 0.000 0.283 345 E C -1.168 175.392 176.600 -0.066 0.000 1.030 345 E CA -0.382 55.967 56.400 -0.085 0.000 0.836 345 E CB 0.895 30.609 29.700 0.023 0.000 1.068 345 E HN 0.641 nan 8.360 nan 0.000 0.401 346 I N 4.819 125.343 120.570 -0.078 0.000 2.582 346 I HA 0.394 4.564 4.170 0.000 0.000 0.292 346 I C -0.179 175.912 176.117 -0.043 0.000 1.066 346 I CA -0.831 60.432 61.300 -0.062 0.000 1.053 346 I CB 1.930 39.879 38.000 -0.085 0.000 1.241 346 I HN 0.537 nan 8.210 nan 0.000 0.421 347 R N 4.503 124.985 120.500 -0.031 0.000 2.873 347 R HA 0.678 5.018 4.340 0.000 0.000 0.264 347 R C -0.612 175.672 176.300 -0.028 0.000 1.026 347 R CA -1.032 55.055 56.100 -0.022 0.000 1.002 347 R CB 1.483 31.775 30.300 -0.013 0.000 1.174 347 R HN 0.488 nan 8.270 nan 0.000 0.488 348 R N 0.876 121.360 120.500 -0.025 0.000 2.390 348 R HA 0.324 4.664 4.340 0.000 0.000 0.291 348 R C -0.167 176.121 176.300 -0.020 0.000 1.070 348 R CA 0.054 56.136 56.100 -0.030 0.000 1.014 348 R CB 1.150 31.431 30.300 -0.032 0.000 1.007 348 R HN 0.789 nan 8.270 nan 0.000 0.466 349 A N 0.000 122.808 122.820 -0.019 0.000 2.254 349 A HA 0.000 4.320 4.320 0.000 0.000 0.244 349 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 349 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 349 A HN 0.000 nan 8.150 nan 0.000 0.486