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 1a50_1_A DATA FIRST_RESID 2 DATA SEQUENCE ERYENLFAQL NDRREGAFVP FVTLGDPGIE QSLKIIDTLI DAGADALELG DATA SEQUENCE VPFSDPLADG PTIQNANLRA FAAGVTPAQC FEMLALIREK HPTIPIGLLM DATA SEQUENCE YANLVFNNGI DAFYARCEQV GVDSVLVADV PVEESAPFRQ AALRHNIAPI DATA SEQUENCE FICPPNADDD LLRQVASYGR GYTYLLSRSG VTGAENXXXX XXHHLIEKLK DATA SEQUENCE EYHAAPALQG FGISSPEQVS AAVRAGAAGA ISGSAIVKII EKNLASPKQM DATA SEQUENCE LAELRSFVSA MKAASR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.634 176.600 0.056 0.000 1.382 2 E CA 0.000 56.456 56.400 0.092 0.000 0.976 2 E CB 0.000 29.738 29.700 0.063 0.000 0.812 3 R N -0.108 120.393 120.500 0.001 0.000 2.096 3 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 3 R C 2.018 178.203 176.300 -0.191 0.000 1.127 3 R CA 1.643 57.669 56.100 -0.122 0.000 0.968 3 R CB -0.191 29.978 30.300 -0.219 0.000 0.861 3 R HN 0.249 nan 8.270 nan 0.000 0.440 4 Y N 1.023 121.302 120.300 -0.036 0.000 2.184 4 Y HA -0.135 4.414 4.550 -0.002 0.000 0.290 4 Y C 2.342 178.218 175.900 -0.041 0.000 1.129 4 Y CA 1.150 59.178 58.100 -0.120 0.000 1.144 4 Y CB -0.253 38.250 38.460 0.071 0.000 0.995 4 Y HN 0.080 nan 8.280 nan 0.000 0.513 5 E N -0.020 120.334 120.200 0.257 0.000 2.049 5 E HA -0.248 4.101 4.350 -0.001 0.000 0.198 5 E C 1.881 178.574 176.600 0.154 0.000 1.007 5 E CA 1.459 58.004 56.400 0.240 0.000 0.809 5 E CB -0.160 29.645 29.700 0.175 0.000 0.749 5 E HN 0.443 nan 8.360 nan 0.000 0.450 6 N N 0.773 119.514 118.700 0.068 0.000 2.043 6 N HA -0.179 4.560 4.740 -0.001 0.000 0.193 6 N C 1.867 177.376 175.510 -0.001 0.000 1.037 6 N CA 0.754 53.822 53.050 0.029 0.000 0.851 6 N CB -0.622 37.862 38.487 -0.005 0.000 1.027 6 N HN 0.084 nan 8.380 nan 0.000 0.422 7 L N 0.247 121.412 121.223 -0.097 0.000 1.990 7 L HA -0.121 4.218 4.340 -0.001 0.000 0.213 7 L C 1.834 178.661 176.870 -0.070 0.000 1.072 7 L CA 1.683 56.423 54.840 -0.166 0.000 0.755 7 L CB -0.843 40.994 42.059 -0.370 0.000 0.889 7 L HN -0.010 nan 8.230 nan 0.000 0.432 8 F N 0.034 120.028 119.950 0.074 0.000 2.216 8 F HA -0.073 4.453 4.527 -0.001 0.000 0.300 8 F C 2.487 178.319 175.800 0.053 0.000 1.085 8 F CA 0.813 58.856 58.000 0.072 0.000 1.326 8 F CB -1.493 37.567 39.000 0.099 0.000 1.027 8 F HN 0.246 nan 8.300 nan 0.000 0.497 9 A N -0.265 122.688 122.820 0.221 0.000 1.855 9 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 9 A C 2.177 179.822 177.584 0.102 0.000 1.191 9 A CA 1.471 53.592 52.037 0.139 0.000 0.613 9 A CB -0.794 18.268 19.000 0.103 0.000 0.829 9 A HN 0.405 nan 8.150 nan 0.000 0.442 10 Q N -0.239 119.608 119.800 0.078 0.000 2.030 10 Q HA -0.144 4.195 4.340 -0.001 0.000 0.204 10 Q C 2.119 178.157 176.000 0.063 0.000 0.986 10 Q CA 1.624 57.459 55.803 0.053 0.000 0.843 10 Q CB -0.437 28.316 28.738 0.026 0.000 0.904 10 Q HN 0.651 nan 8.270 nan 0.000 0.420 11 L N 0.749 122.025 121.223 0.088 0.000 2.081 11 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 11 L C 2.267 179.192 176.870 0.091 0.000 1.080 11 L CA 1.387 56.286 54.840 0.098 0.000 0.754 11 L CB -0.548 41.606 42.059 0.158 0.000 0.893 11 L HN 0.364 nan 8.230 nan 0.000 0.433 12 N N -0.092 118.670 118.700 0.103 0.000 2.120 12 N HA -0.210 4.529 4.740 -0.001 0.000 0.188 12 N C 1.483 177.023 175.510 0.051 0.000 1.024 12 N CA 1.493 54.587 53.050 0.073 0.000 0.852 12 N CB 0.070 38.603 38.487 0.076 0.000 1.003 12 N HN 0.181 nan 8.380 nan 0.000 0.424 13 D N -0.114 120.316 120.400 0.050 0.000 2.178 13 D HA -0.061 4.579 4.640 -0.001 0.000 0.202 13 D C 1.128 177.446 176.300 0.030 0.000 0.974 13 D CA 0.843 54.865 54.000 0.036 0.000 0.841 13 D CB -0.094 40.727 40.800 0.034 0.000 0.953 13 D HN 0.371 nan 8.370 nan 0.000 0.478 14 R N 0.351 120.871 120.500 0.033 0.000 2.335 14 R HA 0.184 4.524 4.340 -0.001 0.000 0.223 14 R C 0.022 176.337 176.300 0.025 0.000 0.940 14 R CA -0.260 55.855 56.100 0.026 0.000 1.086 14 R CB 0.275 30.591 30.300 0.025 0.000 1.073 14 R HN -0.110 nan 8.270 nan 0.000 0.504 15 R N 1.688 122.205 120.500 0.028 0.000 3.387 15 R HA -0.209 4.130 4.340 -0.001 0.000 0.254 15 R C -0.751 175.564 176.300 0.025 0.000 1.006 15 R CA 1.258 57.372 56.100 0.024 0.000 0.677 15 R CB -1.626 28.684 30.300 0.016 0.000 1.063 15 R HN 0.617 nan 8.270 nan 0.000 0.453 16 E N -1.659 118.563 120.200 0.037 0.000 2.369 16 E HA 0.688 5.037 4.350 -0.001 0.000 0.270 16 E C 0.194 176.830 176.600 0.061 0.000 0.909 16 E CA -0.895 55.528 56.400 0.038 0.000 0.775 16 E CB 1.687 31.406 29.700 0.033 0.000 1.270 16 E HN 0.116 nan 8.360 nan 0.000 0.445 17 G N 0.023 108.857 108.800 0.058 0.000 2.477 17 G HA2 0.530 4.489 3.960 -0.001 0.000 0.304 17 G HA3 0.530 4.489 3.960 -0.001 0.000 0.304 17 G C -0.701 174.270 174.900 0.117 0.000 1.175 17 G CA -0.534 44.617 45.100 0.085 0.000 0.907 17 G HN 0.609 nan 8.290 nan 0.000 0.509 18 A N 0.000 122.916 122.820 0.159 0.000 2.309 18 A HA 0.613 4.932 4.320 -0.001 0.000 0.298 18 A C -1.168 176.516 177.584 0.167 0.000 1.165 18 A CA -0.483 51.642 52.037 0.147 0.000 0.821 18 A CB 0.647 19.751 19.000 0.174 0.000 1.102 18 A HN 0.701 nan 8.150 nan 0.000 0.500 19 F N 3.575 123.523 119.950 -0.004 0.000 2.426 19 F HA 0.560 5.086 4.527 -0.002 0.000 0.348 19 F C -0.746 175.050 175.800 -0.007 0.000 1.124 19 F CA -1.133 56.861 58.000 -0.011 0.000 1.008 19 F CB 1.623 40.605 39.000 -0.030 0.000 1.139 19 F HN 0.236 nan 8.300 nan 0.000 0.452 20 V N 8.729 128.221 119.914 -0.704 0.000 2.304 20 V HA 0.381 4.500 4.120 -0.001 0.000 0.278 20 V C -2.249 173.454 176.094 -0.651 0.000 1.018 20 V CA -1.704 60.263 62.300 -0.556 0.000 0.814 20 V CB 1.073 32.742 31.823 -0.257 0.000 1.021 20 V HN 0.599 nan 8.190 nan 0.000 0.440 21 P HA 0.381 nan 4.420 nan 0.000 0.281 21 P C -1.043 176.234 177.300 -0.038 0.000 1.249 21 P CA -0.385 62.545 63.100 -0.284 0.000 0.810 21 P CB 0.962 32.573 31.700 -0.148 0.000 1.008 22 F N 3.362 123.283 119.950 -0.049 0.000 2.507 22 F HA 0.589 5.115 4.527 -0.001 0.000 0.325 22 F C -1.202 174.599 175.800 0.002 0.000 1.116 22 F CA -0.799 57.196 58.000 -0.008 0.000 0.930 22 F CB 1.402 40.426 39.000 0.040 0.000 1.146 22 F HN 0.275 nan 8.300 nan 0.000 0.447 23 V N 1.228 120.570 119.914 -0.954 0.000 3.159 23 V HA 0.669 4.788 4.120 -0.001 0.000 0.308 23 V C -0.658 174.882 176.094 -0.922 0.000 1.190 23 V CA -0.846 61.066 62.300 -0.646 0.000 1.037 23 V CB 1.368 33.021 31.823 -0.283 0.000 1.060 23 V HN 0.772 nan 8.190 nan 0.000 0.437 24 T N 3.250 117.545 114.554 -0.431 0.000 2.771 24 T HA 0.561 4.910 4.350 -0.001 0.000 0.291 24 T C 0.009 174.580 174.700 -0.215 0.000 0.954 24 T CA -0.202 61.734 62.100 -0.273 0.000 1.045 24 T CB 0.747 69.573 68.868 -0.071 0.000 0.917 24 T HN 0.620 nan 8.240 nan 0.000 0.484 25 L N 3.087 124.189 121.223 -0.200 0.000 2.513 25 L HA 0.328 4.667 4.340 -0.001 0.000 0.272 25 L C 1.517 178.312 176.870 -0.125 0.000 1.187 25 L CA 0.579 55.325 54.840 -0.157 0.000 0.895 25 L CB 0.139 42.107 42.059 -0.152 0.000 1.147 25 L HN 1.079 nan 8.230 nan 0.000 0.483 26 G N 2.005 110.745 108.800 -0.099 0.000 2.175 26 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 26 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 26 G C -0.119 174.738 174.900 -0.073 0.000 0.982 26 G CA 0.036 45.090 45.100 -0.078 0.000 0.641 26 G HN 0.663 nan 8.290 nan 0.000 0.527 27 D N 0.607 120.959 120.400 -0.080 0.000 2.280 27 D HA 0.555 5.194 4.640 -0.001 0.000 0.236 27 D C -0.629 175.643 176.300 -0.047 0.000 1.082 27 D CA -2.104 51.859 54.000 -0.061 0.000 0.834 27 D CB 1.764 42.526 40.800 -0.063 0.000 1.100 27 D HN 0.088 nan 8.370 nan 0.000 0.486 28 P HA 0.228 nan 4.420 nan 0.000 0.245 28 P C 0.196 177.485 177.300 -0.019 0.000 1.206 28 P CA 0.049 63.136 63.100 -0.023 0.000 0.781 28 P CB 0.716 32.408 31.700 -0.014 0.000 0.994 29 G N -0.864 107.922 108.800 -0.023 0.000 2.559 29 G HA2 0.351 4.310 3.960 -0.001 0.000 0.291 29 G HA3 0.351 4.310 3.960 -0.001 0.000 0.291 29 G C 0.200 175.087 174.900 -0.021 0.000 1.424 29 G CA -0.556 44.534 45.100 -0.016 0.000 0.786 29 G HN -0.256 nan 8.290 nan 0.000 0.485 30 I N 0.502 121.063 120.570 -0.015 0.000 2.113 30 I HA -0.077 4.092 4.170 -0.001 0.000 0.238 30 I C 2.641 178.749 176.117 -0.015 0.000 1.070 30 I CA 1.421 62.711 61.300 -0.016 0.000 1.332 30 I CB -0.998 36.998 38.000 -0.007 0.000 1.044 30 I HN 0.553 nan 8.210 nan 0.000 0.402 31 E N 0.413 120.608 120.200 -0.008 0.000 2.058 31 E HA -0.288 4.061 4.350 -0.001 0.000 0.194 31 E C 2.108 178.703 176.600 -0.008 0.000 0.997 31 E CA 1.425 57.821 56.400 -0.006 0.000 0.801 31 E CB -0.411 29.288 29.700 -0.002 0.000 0.746 31 E HN 0.474 nan 8.360 nan 0.000 0.450 32 Q N 0.738 120.532 119.800 -0.010 0.000 2.172 32 Q HA -0.047 4.292 4.340 -0.001 0.000 0.200 32 Q C 2.170 178.159 176.000 -0.020 0.000 0.964 32 Q CA 1.470 57.266 55.803 -0.012 0.000 0.855 32 Q CB -0.283 28.448 28.738 -0.012 0.000 0.918 32 Q HN 0.117 nan 8.270 nan 0.000 0.444 33 S N -0.914 114.769 115.700 -0.028 0.000 2.368 33 S HA -0.051 4.418 4.470 -0.001 0.000 0.224 33 S C 1.748 176.325 174.600 -0.039 0.000 1.029 33 S CA 0.994 59.167 58.200 -0.043 0.000 0.988 33 S CB -0.242 62.924 63.200 -0.057 0.000 0.838 33 S HN 0.500 nan 8.310 nan 0.000 0.462 34 L N 0.754 121.962 121.223 -0.026 0.000 2.083 34 L HA -0.079 4.260 4.340 -0.001 0.000 0.209 34 L C 2.665 179.534 176.870 -0.002 0.000 1.083 34 L CA 1.325 56.157 54.840 -0.013 0.000 0.752 34 L CB -0.337 41.720 42.059 -0.004 0.000 0.899 34 L HN 0.268 nan 8.230 nan 0.000 0.433 35 K N 0.056 120.455 120.400 -0.003 0.000 2.057 35 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 35 K C 2.081 178.680 176.600 -0.002 0.000 1.050 35 K CA 1.184 57.473 56.287 0.004 0.000 0.935 35 K CB -0.103 32.398 32.500 0.002 0.000 0.715 35 K HN 0.191 nan 8.250 nan 0.000 0.439 36 I N 1.031 121.594 120.570 -0.013 0.000 2.163 36 I HA -0.317 3.852 4.170 -0.001 0.000 0.243 36 I C 2.142 178.243 176.117 -0.027 0.000 1.085 36 I CA 1.373 62.663 61.300 -0.017 0.000 1.347 36 I CB -0.196 37.787 38.000 -0.029 0.000 1.044 36 I HN 0.145 nan 8.210 nan 0.000 0.408 37 I N 0.348 120.893 120.570 -0.042 0.000 2.286 37 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 37 I C 1.931 178.002 176.117 -0.077 0.000 1.115 37 I CA 1.289 62.548 61.300 -0.068 0.000 1.392 37 I CB -0.421 37.534 38.000 -0.075 0.000 1.065 37 I HN 0.212 nan 8.210 nan 0.000 0.418 38 D N 0.238 120.624 120.400 -0.024 0.000 2.178 38 D HA -0.127 4.512 4.640 -0.001 0.000 0.202 38 D C 2.203 178.494 176.300 -0.015 0.000 0.974 38 D CA 1.269 55.272 54.000 0.005 0.000 0.841 38 D CB -0.135 40.713 40.800 0.081 0.000 0.953 38 D HN 0.231 nan 8.370 nan 0.000 0.478 39 T N 0.528 115.078 114.554 -0.006 0.000 2.857 39 T HA -0.055 4.294 4.350 -0.001 0.000 0.266 39 T C 1.803 176.505 174.700 0.004 0.000 1.048 39 T CA 0.227 62.330 62.100 0.006 0.000 1.139 39 T CB 0.000 68.878 68.868 0.016 0.000 0.874 39 T HN 0.009 nan 8.240 nan 0.000 0.455 40 L N 0.858 122.074 121.223 -0.011 0.000 2.046 40 L HA 0.081 4.420 4.340 -0.001 0.000 0.208 40 L C 2.209 179.063 176.870 -0.026 0.000 1.077 40 L CA 1.400 56.243 54.840 0.004 0.000 0.747 40 L CB -0.742 41.303 42.059 -0.023 0.000 0.896 40 L HN 0.308 nan 8.230 nan 0.000 0.432 41 I N -0.955 119.555 120.570 -0.100 0.000 2.252 41 I HA -0.269 3.900 4.170 -0.001 0.000 0.245 41 I C 2.152 178.228 176.117 -0.068 0.000 1.102 41 I CA 1.427 62.640 61.300 -0.145 0.000 1.385 41 I CB -0.319 37.465 38.000 -0.360 0.000 1.064 41 I HN 0.254 nan 8.210 nan 0.000 0.414 42 D N 1.193 121.571 120.400 -0.038 0.000 2.144 42 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 42 D C 2.071 178.376 176.300 0.009 0.000 0.984 42 D CA 1.361 55.362 54.000 0.001 0.000 0.834 42 D CB 0.094 40.904 40.800 0.017 0.000 0.955 42 D HN 0.290 nan 8.370 nan 0.000 0.465 43 A N -1.226 121.604 122.820 0.017 0.000 2.209 43 A HA 0.376 4.695 4.320 -0.001 0.000 0.212 43 A C 1.818 179.422 177.584 0.035 0.000 1.158 43 A CA 1.316 53.371 52.037 0.030 0.000 0.742 43 A CB -0.274 18.757 19.000 0.051 0.000 0.790 43 A HN 0.473 nan 8.150 nan 0.000 0.472 44 G N -2.764 106.055 108.800 0.033 0.000 2.273 44 G HA2 0.234 4.193 3.960 -0.001 0.000 0.162 44 G HA3 0.234 4.193 3.960 -0.001 0.000 0.162 44 G C 0.359 175.306 174.900 0.078 0.000 1.006 44 G CA -0.034 45.094 45.100 0.045 0.000 0.704 44 G HN 1.399 nan 8.290 nan 0.000 0.487 45 A N 0.575 123.435 122.820 0.067 0.000 2.540 45 A HA 0.484 4.803 4.320 -0.001 0.000 0.239 45 A C 1.101 178.664 177.584 -0.035 0.000 1.061 45 A CA 1.045 53.097 52.037 0.026 0.000 0.758 45 A CB 0.262 19.226 19.000 -0.059 0.000 0.991 45 A HN 0.201 nan 8.150 nan 0.000 0.502 46 D N 0.559 120.929 120.400 -0.049 0.000 2.327 46 D HA 0.347 4.987 4.640 -0.001 0.000 0.205 46 D C 0.647 176.857 176.300 -0.150 0.000 0.989 46 D CA 1.604 55.556 54.000 -0.080 0.000 0.873 46 D CB 0.407 41.175 40.800 -0.052 0.000 0.955 46 D HN 0.760 nan 8.370 nan 0.000 0.515 47 A N -0.107 122.614 122.820 -0.165 0.000 2.564 47 A HA 0.644 4.963 4.320 -0.001 0.000 0.291 47 A C -1.822 175.667 177.584 -0.159 0.000 1.102 47 A CA -0.626 51.301 52.037 -0.182 0.000 0.660 47 A CB 0.825 19.710 19.000 -0.190 0.000 1.283 47 A HN 0.024 nan 8.150 nan 0.000 0.430 48 L N 0.158 121.308 121.223 -0.122 0.000 2.370 48 L HA 0.746 5.085 4.340 -0.001 0.000 0.266 48 L C -0.744 176.114 176.870 -0.021 0.000 1.002 48 L CA -0.747 54.033 54.840 -0.100 0.000 0.818 48 L CB 2.177 44.165 42.059 -0.119 0.000 1.325 48 L HN 0.777 nan 8.230 nan 0.000 0.418 49 E N 2.750 122.953 120.200 0.004 0.000 2.185 49 E HA 0.585 4.934 4.350 -0.001 0.000 0.261 49 E C -1.638 174.946 176.600 -0.026 0.000 0.879 49 E CA -0.229 56.252 56.400 0.134 0.000 0.756 49 E CB 1.285 31.172 29.700 0.312 0.000 1.152 49 E HN 0.376 nan 8.360 nan 0.000 0.416 50 L N 3.011 124.199 121.223 -0.059 0.000 2.341 50 L HA 0.754 5.093 4.340 -0.001 0.000 0.278 50 L C 0.613 177.406 176.870 -0.127 0.000 1.005 50 L CA -1.260 53.428 54.840 -0.253 0.000 0.818 50 L CB 2.247 44.191 42.059 -0.193 0.000 1.259 50 L HN 0.591 nan 8.230 nan 0.000 0.418 51 G N 1.962 110.613 108.800 -0.249 0.000 2.367 51 G HA2 0.550 4.509 3.960 -0.001 0.000 0.314 51 G HA3 0.550 4.509 3.960 -0.001 0.000 0.314 51 G C -0.793 174.102 174.900 -0.009 0.000 1.130 51 G CA -0.388 44.759 45.100 0.079 0.000 0.864 51 G HN 0.281 nan 8.290 nan 0.000 0.486 52 V N 3.802 123.744 119.914 0.047 0.000 2.370 52 V HA 0.256 4.375 4.120 -0.001 0.000 0.279 52 V C -1.878 174.268 176.094 0.086 0.000 1.029 52 V CA -1.462 60.852 62.300 0.023 0.000 0.870 52 V CB 1.733 33.583 31.823 0.045 0.000 0.984 52 V HN 0.598 nan 8.190 nan 0.000 0.451 53 P HA 0.043 nan 4.420 nan 0.000 0.260 53 P C -0.965 176.420 177.300 0.141 0.000 1.185 53 P CA 0.390 63.374 63.100 -0.192 0.000 0.763 53 P CB -0.024 31.267 31.700 -0.682 0.000 0.776 54 F N 2.587 122.616 119.950 0.131 0.000 2.546 54 F HA 0.333 4.860 4.527 -0.001 0.000 0.320 54 F C 1.493 177.531 175.800 0.397 0.000 1.076 54 F CA -0.896 57.282 58.000 0.296 0.000 0.928 54 F CB 1.638 40.737 39.000 0.165 0.000 1.189 54 F HN 0.272 nan 8.300 nan 0.000 0.465 55 S N 0.901 116.310 115.700 -0.484 0.000 2.402 55 S HA -0.046 4.423 4.470 -0.001 0.000 0.229 55 S C 0.067 174.313 174.600 -0.590 0.000 1.021 55 S CA 1.244 59.132 58.200 -0.521 0.000 0.974 55 S CB -0.281 62.543 63.200 -0.627 0.000 0.800 55 S HN 0.651 nan 8.310 nan 0.000 0.484 56 D N 2.848 122.609 120.400 -1.065 0.000 2.502 56 D HA 0.249 4.888 4.640 -0.001 0.000 0.301 56 D C -2.902 173.186 176.300 -0.354 0.000 1.202 56 D CA -1.215 52.476 54.000 -0.516 0.000 0.878 56 D CB 1.377 41.945 40.800 -0.387 0.000 1.062 56 D HN 0.338 nan 8.370 nan 0.000 0.499 57 P HA 0.049 nan 4.420 nan 0.000 0.249 57 P C 1.100 178.286 177.300 -0.190 0.000 1.737 57 P CA -0.396 62.400 63.100 -0.507 0.000 1.128 57 P CB 0.026 31.706 31.700 -0.034 0.000 1.942 58 L N -0.540 120.575 121.223 -0.180 0.000 2.622 58 L HA 0.253 4.592 4.340 -0.001 0.000 0.233 58 L C 1.586 178.546 176.870 0.149 0.000 1.156 58 L CA 1.139 55.997 54.840 0.030 0.000 0.866 58 L CB -1.200 40.883 42.059 0.040 0.000 0.980 58 L HN 0.133 nan 8.230 nan 0.000 0.448 59 A N -1.865 121.133 122.820 0.296 0.000 2.503 59 A HA 0.287 4.607 4.320 -0.001 0.000 0.263 59 A C 0.181 177.884 177.584 0.198 0.000 1.258 59 A CA -0.331 51.863 52.037 0.262 0.000 0.936 59 A CB -0.163 18.998 19.000 0.269 0.000 1.070 59 A HN 0.336 nan 8.150 nan 0.000 0.522 60 D N -0.055 120.438 120.400 0.155 0.000 2.248 60 D HA 0.476 5.116 4.640 -0.001 0.000 0.246 60 D C 0.291 176.588 176.300 -0.005 0.000 1.027 60 D CA 0.067 54.102 54.000 0.058 0.000 0.853 60 D CB 2.029 42.894 40.800 0.109 0.000 1.243 60 D HN 0.208 nan 8.370 nan 0.000 0.462 61 G N 1.123 109.882 108.800 -0.069 0.000 2.557 61 G HA2 0.278 4.237 3.960 -0.001 0.000 0.292 61 G HA3 0.278 4.237 3.960 -0.001 0.000 0.292 61 G C -1.689 173.191 174.900 -0.033 0.000 1.237 61 G CA -0.920 44.141 45.100 -0.066 0.000 0.978 61 G HN 0.190 nan 8.290 nan 0.000 0.498 62 P HA -0.160 nan 4.420 nan 0.000 0.216 62 P C 2.105 179.402 177.300 -0.005 0.000 1.157 62 P CA 2.222 65.315 63.100 -0.013 0.000 0.880 62 P CB -0.080 31.610 31.700 -0.015 0.000 0.791 63 T N -0.273 114.274 114.554 -0.013 0.000 2.635 63 T HA -0.174 4.175 4.350 -0.001 0.000 0.267 63 T C 1.801 176.516 174.700 0.024 0.000 1.040 63 T CA 1.416 63.516 62.100 -0.001 0.000 1.156 63 T CB -0.971 67.891 68.868 -0.009 0.000 0.863 63 T HN 0.112 nan 8.240 nan 0.000 0.430 64 I N 0.634 121.223 120.570 0.032 0.000 2.617 64 I HA -0.109 4.060 4.170 -0.001 0.000 0.256 64 I C 2.733 178.895 176.117 0.075 0.000 1.167 64 I CA 0.907 62.255 61.300 0.081 0.000 1.469 64 I CB -0.345 37.704 38.000 0.082 0.000 1.098 64 I HN 0.301 nan 8.210 nan 0.000 0.436 65 Q N 0.624 120.452 119.800 0.046 0.000 2.084 65 Q HA -0.193 4.146 4.340 -0.001 0.000 0.202 65 Q C 1.895 177.921 176.000 0.044 0.000 0.978 65 Q CA 1.431 57.261 55.803 0.045 0.000 0.844 65 Q CB -0.061 28.691 28.738 0.023 0.000 0.898 65 Q HN 0.488 nan 8.270 nan 0.000 0.426 66 N N 0.254 118.974 118.700 0.033 0.000 2.244 66 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 66 N C 1.506 177.031 175.510 0.025 0.000 1.016 66 N CA 1.169 54.236 53.050 0.028 0.000 0.866 66 N CB -0.253 38.244 38.487 0.017 0.000 0.980 66 N HN 0.228 nan 8.380 nan 0.000 0.430 67 A N 1.370 124.208 122.820 0.029 0.000 1.902 67 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 67 A C 2.058 179.626 177.584 -0.027 0.000 1.181 67 A CA 1.364 53.409 52.037 0.014 0.000 0.623 67 A CB -0.480 18.550 19.000 0.051 0.000 0.818 67 A HN 0.197 nan 8.150 nan 0.000 0.443 68 N N -0.158 118.530 118.700 -0.020 0.000 2.120 68 N HA -0.102 4.637 4.740 -0.001 0.000 0.188 68 N C 1.403 176.842 175.510 -0.117 0.000 1.024 68 N CA 1.121 54.089 53.050 -0.136 0.000 0.852 68 N CB -0.450 38.024 38.487 -0.022 0.000 1.003 68 N HN 0.301 nan 8.380 nan 0.000 0.424 69 L N 1.239 122.501 121.223 0.066 0.000 2.017 69 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 69 L C 2.200 179.125 176.870 0.092 0.000 1.073 69 L CA 1.473 56.405 54.840 0.153 0.000 0.745 69 L CB -0.689 41.430 42.059 0.100 0.000 0.894 69 L HN 0.139 nan 8.230 nan 0.000 0.432 70 R N -1.008 119.508 120.500 0.028 0.000 2.091 70 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 70 R C 2.209 178.505 176.300 -0.008 0.000 1.136 70 R CA 1.381 57.489 56.100 0.012 0.000 0.959 70 R CB -0.575 29.723 30.300 -0.004 0.000 0.856 70 R HN 0.414 nan 8.270 nan 0.000 0.437 71 A N 0.813 123.584 122.820 -0.080 0.000 1.877 71 A HA -0.167 4.153 4.320 -0.001 0.000 0.216 71 A C 1.895 179.431 177.584 -0.079 0.000 1.186 71 A CA 1.280 53.233 52.037 -0.141 0.000 0.620 71 A CB -0.622 18.207 19.000 -0.285 0.000 0.822 71 A HN 0.178 nan 8.150 nan 0.000 0.443 72 F N 0.250 120.209 119.950 0.016 0.000 2.134 72 F HA -0.091 4.435 4.527 -0.001 0.000 0.299 72 F C 2.822 178.626 175.800 0.006 0.000 1.097 72 F CA 0.607 58.614 58.000 0.011 0.000 1.264 72 F CB -0.960 38.040 39.000 0.000 0.000 1.001 72 F HN 0.254 nan 8.300 nan 0.000 0.479 73 A N -0.304 122.632 122.820 0.193 0.000 2.076 73 A HA -0.012 4.307 4.320 -0.001 0.000 0.220 73 A C 2.228 179.857 177.584 0.074 0.000 1.160 73 A CA 1.583 53.684 52.037 0.106 0.000 0.653 73 A CB -1.101 17.942 19.000 0.071 0.000 0.801 73 A HN 0.278 nan 8.150 nan 0.000 0.455 74 A N -2.004 120.856 122.820 0.066 0.000 2.275 74 A HA 0.434 4.753 4.320 -0.001 0.000 0.212 74 A C 1.726 179.342 177.584 0.054 0.000 1.201 74 A CA 1.079 53.141 52.037 0.042 0.000 0.843 74 A CB -0.797 18.213 19.000 0.016 0.000 0.873 74 A HN 1.840 nan 8.150 nan 0.000 0.492 75 G N -1.109 107.746 108.800 0.090 0.000 2.143 75 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.249 75 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.249 75 G C 0.203 175.164 174.900 0.101 0.000 0.981 75 G CA 0.144 45.303 45.100 0.097 0.000 0.665 75 G HN 0.749 nan 8.290 nan 0.000 0.528 76 V N 1.968 121.937 119.914 0.090 0.000 2.585 76 V HA 0.522 4.642 4.120 -0.001 0.000 0.296 76 V C 1.144 177.309 176.094 0.117 0.000 1.035 76 V CA 0.912 63.247 62.300 0.058 0.000 1.084 76 V CB 0.927 32.736 31.823 -0.024 0.000 0.953 76 V HN 0.849 nan 8.190 nan 0.000 0.483 77 T N 2.893 117.514 114.554 0.110 0.000 2.926 77 T HA 0.505 4.854 4.350 -0.001 0.000 0.289 77 T C -2.093 172.693 174.700 0.144 0.000 1.054 77 T CA -2.125 60.068 62.100 0.155 0.000 1.015 77 T CB 2.155 71.108 68.868 0.141 0.000 1.167 77 T HN 0.321 nan 8.240 nan 0.000 0.526 78 P HA -0.022 nan 4.420 nan 0.000 0.216 78 P C 1.621 179.098 177.300 0.294 0.000 1.150 78 P CA 1.516 64.758 63.100 0.236 0.000 0.837 78 P CB -0.285 31.597 31.700 0.304 0.000 0.786 79 A N -0.227 122.733 122.820 0.233 0.000 1.902 79 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 79 A C 2.247 179.933 177.584 0.172 0.000 1.181 79 A CA 1.550 53.711 52.037 0.207 0.000 0.623 79 A CB -1.284 17.788 19.000 0.121 0.000 0.818 79 A HN 0.200 nan 8.150 nan 0.000 0.443 80 Q N -1.091 118.778 119.800 0.116 0.000 2.167 80 Q HA -0.159 4.181 4.340 -0.001 0.000 0.202 80 Q C 2.293 178.320 176.000 0.045 0.000 0.970 80 Q CA 1.430 57.276 55.803 0.072 0.000 0.855 80 Q CB -0.425 28.344 28.738 0.052 0.000 0.911 80 Q HN 0.771 nan 8.270 nan 0.000 0.438 81 C N -0.120 119.196 119.300 0.026 0.000 2.432 81 C HA -0.124 4.335 4.460 -0.001 0.000 0.277 81 C C 2.274 177.182 174.990 -0.136 0.000 1.249 81 C CA 0.460 59.426 59.018 -0.087 0.000 1.725 81 C CB -1.052 26.593 27.740 -0.158 0.000 2.028 81 C HN 0.439 nan 8.230 nan 0.000 0.477 82 F N 1.145 121.088 119.950 -0.012 0.000 2.269 82 F HA -0.106 4.420 4.527 -0.001 0.000 0.301 82 F C 2.343 178.123 175.800 -0.033 0.000 1.082 82 F CA 1.530 59.506 58.000 -0.039 0.000 1.360 82 F CB -0.531 38.434 39.000 -0.058 0.000 1.041 82 F HN 0.370 nan 8.300 nan 0.000 0.512 83 E N -0.362 119.914 120.200 0.126 0.000 2.072 83 E HA -0.191 4.159 4.350 -0.001 0.000 0.190 83 E C 2.278 178.895 176.600 0.029 0.000 0.982 83 E CA 1.095 57.537 56.400 0.070 0.000 0.803 83 E CB -0.125 29.607 29.700 0.053 0.000 0.755 83 E HN 0.354 nan 8.360 nan 0.000 0.453 84 M N 0.132 119.733 119.600 0.002 0.000 2.117 84 M HA -0.177 4.302 4.480 -0.001 0.000 0.262 84 M C 2.020 178.303 176.300 -0.028 0.000 1.065 84 M CA 0.871 56.159 55.300 -0.020 0.000 1.114 84 M CB -0.122 32.451 32.600 -0.045 0.000 1.361 84 M HN 0.147 nan 8.290 nan 0.000 0.408 85 L N 0.356 121.548 121.223 -0.052 0.000 2.081 85 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 85 L C 2.711 179.578 176.870 -0.005 0.000 1.080 85 L CA 2.163 56.969 54.840 -0.057 0.000 0.754 85 L CB -1.510 40.478 42.059 -0.118 0.000 0.893 85 L HN 0.265 nan 8.230 nan 0.000 0.433 86 A N -1.096 121.736 122.820 0.020 0.000 1.897 86 A HA -0.113 4.206 4.320 -0.001 0.000 0.215 86 A C 2.286 179.874 177.584 0.007 0.000 1.181 86 A CA 1.220 53.270 52.037 0.022 0.000 0.620 86 A CB -0.531 18.488 19.000 0.031 0.000 0.821 86 A HN 0.404 nan 8.150 nan 0.000 0.443 87 L N -0.603 120.622 121.223 0.004 0.000 2.093 87 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 87 L C 2.428 179.297 176.870 -0.001 0.000 1.085 87 L CA 1.111 55.948 54.840 -0.005 0.000 0.755 87 L CB -0.610 41.447 42.059 -0.003 0.000 0.904 87 L HN 0.347 nan 8.230 nan 0.000 0.435 88 I N -0.162 120.420 120.570 0.020 0.000 2.179 88 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 88 I C 2.836 179.004 176.117 0.084 0.000 1.088 88 I CA 1.102 62.449 61.300 0.077 0.000 1.357 88 I CB -0.227 37.803 38.000 0.050 0.000 1.051 88 I HN 0.194 nan 8.210 nan 0.000 0.409 89 R N 1.294 121.813 120.500 0.032 0.000 2.096 89 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 89 R C 2.056 178.348 176.300 -0.013 0.000 1.127 89 R CA 1.517 57.628 56.100 0.018 0.000 0.968 89 R CB -0.278 30.027 30.300 0.007 0.000 0.861 89 R HN 0.329 nan 8.270 nan 0.000 0.440 90 E N -0.236 119.946 120.200 -0.030 0.000 2.153 90 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 90 E C 1.583 178.113 176.600 -0.115 0.000 0.988 90 E CA 1.254 57.621 56.400 -0.055 0.000 0.811 90 E CB 0.141 29.814 29.700 -0.045 0.000 0.746 90 E HN 0.295 nan 8.360 nan 0.000 0.466 91 K N -0.672 119.613 120.400 -0.192 0.000 2.211 91 K HA 0.027 4.346 4.320 -0.001 0.000 0.201 91 K C 0.169 176.367 176.600 -0.671 0.000 1.052 91 K CA 0.588 56.607 56.287 -0.447 0.000 0.973 91 K CB 0.436 32.580 32.500 -0.593 0.000 0.766 91 K HN 0.091 nan 8.250 nan 0.000 0.466 92 H N 0.139 119.189 119.070 -0.032 0.000 2.791 92 H HA 0.138 4.694 4.556 -0.001 0.000 0.272 92 H C -2.195 173.106 175.328 -0.044 0.000 1.188 92 H CA -1.942 54.082 56.048 -0.039 0.000 1.436 92 H CB 1.342 31.077 29.762 -0.046 0.000 1.467 92 H HN 0.025 nan 8.280 nan 0.000 0.500 93 P HA -0.106 nan 4.420 nan 0.000 0.223 93 P C 1.313 178.607 177.300 -0.009 0.000 1.151 93 P CA 1.092 64.190 63.100 -0.002 0.000 0.787 93 P CB 0.293 31.984 31.700 -0.016 0.000 0.788 94 T N -4.209 110.340 114.554 -0.008 0.000 2.990 94 T HA 0.185 4.534 4.350 -0.001 0.000 0.250 94 T C 0.909 175.557 174.700 -0.086 0.000 1.041 94 T CA -0.339 61.736 62.100 -0.042 0.000 1.010 94 T CB -0.643 68.203 68.868 -0.036 0.000 1.003 94 T HN -0.020 nan 8.240 nan 0.000 0.499 95 I N 4.017 124.542 120.570 -0.074 0.000 2.598 95 I HA 0.244 4.413 4.170 -0.001 0.000 0.284 95 I C -2.499 173.497 176.117 -0.202 0.000 1.140 95 I CA -2.517 58.700 61.300 -0.137 0.000 1.420 95 I CB 1.018 38.944 38.000 -0.123 0.000 1.387 95 I HN 0.013 nan 8.210 nan 0.000 0.553 96 P HA 0.224 nan 4.420 nan 0.000 0.271 96 P C -0.974 176.149 177.300 -0.295 0.000 1.216 96 P CA 0.208 62.996 63.100 -0.519 0.000 0.771 96 P CB 0.488 31.501 31.700 -1.145 0.000 0.864 97 I N 2.418 122.887 120.570 -0.168 0.000 2.410 97 I HA 0.479 4.648 4.170 -0.001 0.000 0.286 97 I C 0.583 176.760 176.117 0.101 0.000 1.009 97 I CA -0.275 61.004 61.300 -0.035 0.000 1.111 97 I CB 1.919 39.896 38.000 -0.038 0.000 1.262 97 I HN 0.352 nan 8.210 nan 0.000 0.443 98 G N 6.952 115.854 108.800 0.170 0.000 2.452 98 G HA2 0.731 4.690 3.960 -0.001 0.000 0.324 98 G HA3 0.731 4.690 3.960 -0.001 0.000 0.324 98 G C -1.015 173.974 174.900 0.148 0.000 1.214 98 G CA -0.518 44.736 45.100 0.257 0.000 0.947 98 G HN 0.390 nan 8.290 nan 0.000 0.478 99 L N 2.103 123.401 121.223 0.124 0.000 2.317 99 L HA 0.437 4.776 4.340 -0.001 0.000 0.281 99 L C -0.456 176.460 176.870 0.077 0.000 1.024 99 L CA -1.037 53.849 54.840 0.077 0.000 0.810 99 L CB 2.017 44.116 42.059 0.067 0.000 1.240 99 L HN 0.181 nan 8.230 nan 0.000 0.427 100 L N 4.997 126.275 121.223 0.091 0.000 2.264 100 L HA 0.475 4.814 4.340 -0.001 0.000 0.287 100 L C -0.626 176.208 176.870 -0.059 0.000 1.039 100 L CA -0.056 54.798 54.840 0.024 0.000 0.829 100 L CB 1.162 43.328 42.059 0.178 0.000 1.211 100 L HN 0.619 nan 8.230 nan 0.000 0.427 101 M N 4.408 123.894 119.600 -0.189 0.000 2.724 101 M HA 0.399 4.878 4.480 -0.001 0.000 0.310 101 M C -1.117 174.893 176.300 -0.483 0.000 1.217 101 M CA -0.599 54.555 55.300 -0.244 0.000 0.894 101 M CB 1.861 34.322 32.600 -0.232 0.000 1.719 101 M HN 0.285 nan 8.290 nan 0.000 0.479 102 Y N -0.621 119.487 120.300 -0.320 0.000 2.409 102 Y HA 0.500 5.050 4.550 -0.001 0.000 0.339 102 Y C 1.231 176.849 175.900 -0.469 0.000 1.033 102 Y CA -0.158 57.683 58.100 -0.431 0.000 1.094 102 Y CB 1.718 39.744 38.460 -0.722 0.000 1.210 102 Y HN 0.882 nan 8.280 nan 0.000 0.456 103 A N 2.308 125.004 122.820 -0.208 0.000 1.903 103 A HA -0.337 3.983 4.320 -0.001 0.000 0.219 103 A C 2.003 179.553 177.584 -0.057 0.000 1.191 103 A CA 2.621 54.572 52.037 -0.144 0.000 0.638 103 A CB -0.695 18.233 19.000 -0.120 0.000 0.823 103 A HN 0.914 nan 8.150 nan 0.000 0.451 104 N N -0.795 117.831 118.700 -0.124 0.000 2.166 104 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 104 N C 1.349 176.872 175.510 0.021 0.000 1.019 104 N CA 1.181 54.243 53.050 0.021 0.000 0.856 104 N CB -0.284 38.268 38.487 0.108 0.000 0.993 104 N HN 0.275 nan 8.380 nan 0.000 0.426 105 L N -0.257 120.870 121.223 -0.161 0.000 2.275 105 L HA -0.005 4.334 4.340 -0.001 0.000 0.215 105 L C 1.857 178.585 176.870 -0.236 0.000 1.119 105 L CA 0.843 55.624 54.840 -0.097 0.000 0.790 105 L CB -0.504 41.487 42.059 -0.114 0.000 0.919 105 L HN 0.092 nan 8.230 nan 0.000 0.443 106 V N -2.089 117.598 119.914 -0.378 0.000 2.599 106 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 106 V C 2.068 178.115 176.094 -0.079 0.000 1.046 106 V CA 0.922 62.845 62.300 -0.629 0.000 1.065 106 V CB -0.432 31.089 31.823 -0.503 0.000 0.703 106 V HN 0.323 nan 8.190 nan 0.000 0.464 107 F N 1.584 121.505 119.950 -0.048 0.000 2.234 107 F HA -0.037 4.489 4.527 -0.002 0.000 0.296 107 F C 2.132 177.937 175.800 0.009 0.000 1.089 107 F CA 1.340 59.345 58.000 0.008 0.000 1.343 107 F CB -0.311 38.730 39.000 0.067 0.000 1.040 107 F HN 0.193 nan 8.300 nan 0.000 0.498 108 N N 1.264 120.041 118.700 0.128 0.000 2.139 108 N HA -0.358 4.381 4.740 -0.001 0.000 0.193 108 N C 0.443 175.908 175.510 -0.074 0.000 0.975 108 N CA 2.602 55.690 53.050 0.063 0.000 0.893 108 N CB -0.804 37.743 38.487 0.099 0.000 1.073 108 N HN 0.448 nan 8.380 nan 0.000 0.661 109 N N -0.124 118.544 118.700 -0.054 0.000 2.378 109 N HA 0.372 5.112 4.740 -0.001 0.000 0.243 109 N C -0.614 174.821 175.510 -0.125 0.000 1.137 109 N CA 0.338 53.342 53.050 -0.076 0.000 0.862 109 N CB 0.760 39.231 38.487 -0.026 0.000 1.116 109 N HN 0.504 nan 8.380 nan 0.000 0.499 110 G N 0.330 108.987 108.800 -0.238 0.000 3.225 110 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.686 110 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.686 110 G C 0.438 175.264 174.900 -0.123 0.000 1.105 110 G CA -0.867 44.092 45.100 -0.236 0.000 0.831 110 G HN 0.176 nan 8.290 nan 0.000 0.578 111 I N 1.018 121.505 120.570 -0.138 0.000 2.142 111 I HA -0.154 4.015 4.170 -0.001 0.000 0.240 111 I C 2.451 178.679 176.117 0.184 0.000 1.078 111 I CA 2.114 63.425 61.300 0.020 0.000 1.343 111 I CB -0.178 37.747 38.000 -0.124 0.000 1.046 111 I HN 0.758 nan 8.210 nan 0.000 0.405 112 D N 0.537 120.989 120.400 0.087 0.000 2.144 112 D HA -0.172 4.467 4.640 -0.001 0.000 0.199 112 D C 2.146 178.439 176.300 -0.011 0.000 0.984 112 D CA 1.289 55.358 54.000 0.114 0.000 0.834 112 D CB 0.089 40.958 40.800 0.115 0.000 0.955 112 D HN 0.344 nan 8.370 nan 0.000 0.465 113 A N -0.528 122.278 122.820 -0.022 0.000 1.969 113 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 113 A C 1.974 179.480 177.584 -0.130 0.000 1.169 113 A CA 0.806 52.789 52.037 -0.091 0.000 0.635 113 A CB -0.931 18.026 19.000 -0.073 0.000 0.810 113 A HN 0.447 nan 8.150 nan 0.000 0.445 114 F N -0.755 119.088 119.950 -0.179 0.000 2.146 114 F HA -0.122 4.404 4.527 -0.002 0.000 0.298 114 F C 1.993 177.610 175.800 -0.305 0.000 1.096 114 F CA 1.528 59.378 58.000 -0.251 0.000 1.275 114 F CB -0.297 38.562 39.000 -0.235 0.000 1.008 114 F HN 0.287 nan 8.300 nan 0.000 0.480 115 Y N 0.074 120.302 120.300 -0.120 0.000 2.314 115 Y HA -0.025 4.524 4.550 -0.001 0.000 0.293 115 Y C 2.556 178.174 175.900 -0.470 0.000 1.129 115 Y CA 1.046 59.013 58.100 -0.221 0.000 1.201 115 Y CB -1.101 37.327 38.460 -0.054 0.000 0.999 115 Y HN 0.153 nan 8.280 nan 0.000 0.541 116 A N 0.146 122.597 122.820 -0.615 0.000 1.933 116 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 116 A C 2.183 179.605 177.584 -0.271 0.000 1.175 116 A CA 1.905 53.630 52.037 -0.519 0.000 0.628 116 A CB -0.530 18.243 19.000 -0.379 0.000 0.814 116 A HN 0.333 nan 8.150 nan 0.000 0.444 117 R N -0.443 119.824 120.500 -0.388 0.000 2.092 117 R HA -0.066 4.273 4.340 -0.001 0.000 0.231 117 R C 1.960 178.060 176.300 -0.333 0.000 1.119 117 R CA 1.959 57.779 56.100 -0.467 0.000 0.970 117 R CB -1.343 28.444 30.300 -0.855 0.000 0.864 117 R HN 0.526 nan 8.270 nan 0.000 0.440 118 C N 0.291 119.407 119.300 -0.307 0.000 2.432 118 C HA -0.048 4.411 4.460 -0.001 0.000 0.277 118 C C 2.484 177.476 174.990 0.002 0.000 1.249 118 C CA 1.127 60.104 59.018 -0.069 0.000 1.725 118 C CB -0.763 26.899 27.740 -0.130 0.000 2.028 118 C HN 0.667 nan 8.230 nan 0.000 0.477 119 E N 0.900 121.101 120.200 0.002 0.000 2.051 119 E HA -0.296 4.053 4.350 -0.001 0.000 0.192 119 E C 2.270 178.889 176.600 0.030 0.000 0.991 119 E CA 1.648 58.083 56.400 0.057 0.000 0.799 119 E CB -0.317 29.456 29.700 0.120 0.000 0.748 119 E HN 0.833 nan 8.360 nan 0.000 0.449 120 Q N -0.115 119.682 119.800 -0.005 0.000 2.369 120 Q HA -0.058 4.281 4.340 -0.001 0.000 0.206 120 Q C 1.862 177.864 176.000 0.003 0.000 0.963 120 Q CA 1.066 56.865 55.803 -0.007 0.000 0.894 120 Q CB 0.200 28.918 28.738 -0.034 0.000 0.965 120 Q HN 0.192 nan 8.270 nan 0.000 0.475 121 V N 0.265 120.191 119.914 0.019 0.000 3.354 121 V HA 0.169 4.288 4.120 -0.001 0.000 0.258 121 V C 1.276 177.393 176.094 0.039 0.000 1.159 121 V CA 1.253 63.585 62.300 0.052 0.000 1.125 121 V CB 0.417 32.330 31.823 0.149 0.000 0.774 121 V HN 0.731 nan 8.190 nan 0.000 0.464 122 G N -0.299 108.522 108.800 0.035 0.000 2.148 122 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.203 122 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.203 122 G C 0.162 175.079 174.900 0.028 0.000 0.993 122 G CA 0.075 45.191 45.100 0.027 0.000 0.661 122 G HN 0.321 nan 8.290 nan 0.000 0.518 123 V N 1.018 120.957 119.914 0.042 0.000 2.843 123 V HA 0.233 4.352 4.120 -0.001 0.000 0.305 123 V C 1.225 177.371 176.094 0.087 0.000 1.065 123 V CA 0.839 63.169 62.300 0.050 0.000 1.116 123 V CB 1.339 33.190 31.823 0.048 0.000 0.968 123 V HN 0.349 nan 8.190 nan 0.000 0.487 124 D N 1.266 121.734 120.400 0.114 0.000 2.338 124 D HA 0.088 4.727 4.640 -0.001 0.000 0.224 124 D C 0.712 177.199 176.300 0.313 0.000 0.967 124 D CA 0.896 55.010 54.000 0.190 0.000 0.896 124 D CB 0.801 41.663 40.800 0.103 0.000 1.028 124 D HN 0.667 nan 8.370 nan 0.000 0.493 125 S N -0.280 115.617 115.700 0.328 0.000 2.618 125 S HA 0.632 5.101 4.470 -0.001 0.000 0.277 125 S C -0.918 173.793 174.600 0.184 0.000 1.138 125 S CA -0.728 57.621 58.200 0.248 0.000 0.844 125 S CB 2.734 66.060 63.200 0.210 0.000 1.127 125 S HN -0.143 nan 8.310 nan 0.000 0.474 126 V N 1.800 121.790 119.914 0.127 0.000 2.623 126 V HA 0.516 4.635 4.120 -0.001 0.000 0.304 126 V C -1.020 175.051 176.094 -0.038 0.000 1.054 126 V CA -0.621 61.749 62.300 0.117 0.000 0.882 126 V CB 1.599 33.589 31.823 0.279 0.000 1.002 126 V HN 0.926 nan 8.190 nan 0.000 0.424 127 L N 5.903 127.069 121.223 -0.094 0.000 2.298 127 L HA 0.635 4.974 4.340 -0.001 0.000 0.284 127 L C -0.873 175.848 176.870 -0.249 0.000 1.013 127 L CA -0.551 54.151 54.840 -0.230 0.000 0.824 127 L CB 1.609 43.526 42.059 -0.236 0.000 1.221 127 L HN 0.494 nan 8.230 nan 0.000 0.418 128 V N 5.999 125.739 119.914 -0.290 0.000 2.320 128 V HA 0.209 4.328 4.120 -0.001 0.000 0.265 128 V C 1.273 177.152 176.094 -0.360 0.000 1.048 128 V CA 0.192 62.290 62.300 -0.338 0.000 0.865 128 V CB 0.698 32.285 31.823 -0.393 0.000 1.043 128 V HN 1.001 nan 8.190 nan 0.000 0.474 129 A N 4.259 126.810 122.820 -0.449 0.000 1.948 129 A HA -0.183 4.137 4.320 -0.001 0.000 0.220 129 A C 1.550 179.000 177.584 -0.222 0.000 1.177 129 A CA 2.066 53.861 52.037 -0.404 0.000 0.636 129 A CB -0.238 18.373 19.000 -0.647 0.000 0.815 129 A HN 0.893 nan 8.150 nan 0.000 0.449 130 D N -0.952 119.341 120.400 -0.177 0.000 2.491 130 D HA 0.246 4.885 4.640 -0.001 0.000 0.228 130 D C -0.371 175.852 176.300 -0.128 0.000 1.183 130 D CA -0.130 53.831 54.000 -0.064 0.000 0.827 130 D CB -0.188 40.651 40.800 0.065 0.000 0.989 130 D HN 0.087 nan 8.370 nan 0.000 0.494 131 V N 2.712 122.503 119.914 -0.205 0.000 2.325 131 V HA 0.310 4.429 4.120 -0.001 0.000 0.280 131 V C -2.038 174.003 176.094 -0.089 0.000 1.016 131 V CA -1.352 60.802 62.300 -0.243 0.000 0.818 131 V CB 1.621 33.093 31.823 -0.586 0.000 1.019 131 V HN 0.088 nan 8.190 nan 0.000 0.434 132 P HA 0.168 nan 4.420 nan 0.000 0.274 132 P C 1.293 178.613 177.300 0.034 0.000 1.256 132 P CA -0.162 62.946 63.100 0.013 0.000 0.795 132 P CB 1.461 33.159 31.700 -0.005 0.000 1.038 133 V N -1.373 118.532 119.914 -0.015 0.000 2.469 133 V HA -0.246 3.873 4.120 -0.001 0.000 0.251 133 V C 1.878 177.959 176.094 -0.022 0.000 1.064 133 V CA 1.939 64.166 62.300 -0.122 0.000 1.066 133 V CB -1.703 29.982 31.823 -0.229 0.000 0.667 133 V HN 0.353 nan 8.190 nan 0.000 0.461 134 E N 0.700 120.897 120.200 -0.005 0.000 2.204 134 E HA -0.089 4.260 4.350 -0.001 0.000 0.195 134 E C 1.947 178.564 176.600 0.029 0.000 0.990 134 E CA 1.350 57.757 56.400 0.013 0.000 0.821 134 E CB -0.161 29.542 29.700 0.005 0.000 0.750 134 E HN 0.723 nan 8.360 nan 0.000 0.477 135 E N -0.714 119.510 120.200 0.040 0.000 2.548 135 E HA 0.094 4.443 4.350 -0.001 0.000 0.206 135 E C 0.945 177.648 176.600 0.170 0.000 1.005 135 E CA 0.226 56.676 56.400 0.083 0.000 0.951 135 E CB 0.818 30.554 29.700 0.059 0.000 1.035 135 E HN 0.211 nan 8.360 nan 0.000 0.470 136 S N -0.091 115.694 115.700 0.142 0.000 2.527 136 S HA 0.124 4.593 4.470 -0.001 0.000 0.222 136 S C 2.109 176.859 174.600 0.251 0.000 0.985 136 S CA 0.483 58.840 58.200 0.262 0.000 0.921 136 S CB 0.189 63.573 63.200 0.308 0.000 0.772 136 S HN 0.184 nan 8.310 nan 0.000 0.529 137 A N 3.807 126.677 122.820 0.083 0.000 1.882 137 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 137 A C 0.211 177.808 177.584 0.022 0.000 1.253 137 A CA 2.204 54.234 52.037 -0.010 0.000 0.664 137 A CB -2.124 16.860 19.000 -0.027 0.000 0.838 137 A HN 0.571 nan 8.150 nan 0.000 0.460 138 P HA -0.130 nan 4.420 nan 0.000 0.216 138 P C 1.116 178.319 177.300 -0.162 0.000 1.150 138 P CA 1.272 64.309 63.100 -0.106 0.000 0.837 138 P CB -0.249 31.325 31.700 -0.210 0.000 0.786 139 F N 0.698 120.666 119.950 0.031 0.000 2.128 139 F HA -0.048 4.478 4.527 -0.001 0.000 0.295 139 F C 2.682 178.379 175.800 -0.171 0.000 1.100 139 F CA 1.116 59.125 58.000 0.015 0.000 1.260 139 F CB -1.031 38.042 39.000 0.121 0.000 1.009 139 F HN -0.149 nan 8.300 nan 0.000 0.476 140 R N 0.615 121.190 120.500 0.126 0.000 2.092 140 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 140 R C 1.805 178.050 176.300 -0.092 0.000 1.119 140 R CA 1.471 57.579 56.100 0.013 0.000 0.970 140 R CB -1.045 29.332 30.300 0.128 0.000 0.864 140 R HN 0.314 nan 8.270 nan 0.000 0.440 141 Q N 1.186 120.934 119.800 -0.087 0.000 2.084 141 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 141 Q C 2.407 178.336 176.000 -0.119 0.000 0.978 141 Q CA 1.900 57.648 55.803 -0.092 0.000 0.844 141 Q CB -0.227 28.465 28.738 -0.076 0.000 0.898 141 Q HN 0.528 nan 8.270 nan 0.000 0.426 142 A N 1.060 123.775 122.820 -0.175 0.000 1.902 142 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 142 A C 2.301 179.727 177.584 -0.262 0.000 1.181 142 A CA 1.593 53.536 52.037 -0.156 0.000 0.623 142 A CB -0.884 18.011 19.000 -0.174 0.000 0.818 142 A HN 0.402 nan 8.150 nan 0.000 0.443 143 A N -0.565 121.872 122.820 -0.639 0.000 1.877 143 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 143 A C 2.018 179.554 177.584 -0.080 0.000 1.186 143 A CA 1.757 53.519 52.037 -0.458 0.000 0.620 143 A CB -0.586 18.189 19.000 -0.374 0.000 0.822 143 A HN 0.389 nan 8.150 nan 0.000 0.443 144 L N -0.267 120.908 121.223 -0.079 0.000 2.017 144 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 144 L C 2.570 179.416 176.870 -0.040 0.000 1.073 144 L CA 1.789 56.611 54.840 -0.029 0.000 0.745 144 L CB -0.944 41.096 42.059 -0.030 0.000 0.894 144 L HN 0.348 nan 8.230 nan 0.000 0.432 145 R N -1.307 119.145 120.500 -0.081 0.000 2.159 145 R HA -0.154 4.186 4.340 -0.001 0.000 0.237 145 R C 0.882 176.987 176.300 -0.325 0.000 1.131 145 R CA 1.168 57.152 56.100 -0.193 0.000 0.982 145 R CB -0.279 29.877 30.300 -0.239 0.000 0.868 145 R HN 0.515 nan 8.270 nan 0.000 0.453 146 H N -0.240 118.831 119.070 0.002 0.000 2.486 146 H HA 0.228 4.783 4.556 -0.001 0.000 0.284 146 H C -0.365 174.995 175.328 0.054 0.000 1.103 146 H CA -0.406 55.666 56.048 0.040 0.000 1.089 146 H CB 0.244 30.058 29.762 0.087 0.000 1.603 146 H HN 0.116 nan 8.280 nan 0.000 0.557 147 N N 1.041 119.798 118.700 0.094 0.000 2.727 147 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 147 N C -0.864 174.724 175.510 0.131 0.000 1.048 147 N CA 0.593 53.698 53.050 0.092 0.000 0.714 147 N CB -1.000 37.532 38.487 0.076 0.000 0.959 147 N HN 0.349 nan 8.380 nan 0.000 0.544 148 I N 0.127 120.789 120.570 0.152 0.000 2.493 148 I HA 0.452 4.621 4.170 -0.001 0.000 0.298 148 I C 0.786 176.987 176.117 0.139 0.000 0.998 148 I CA -1.169 60.245 61.300 0.191 0.000 1.137 148 I CB 1.672 39.862 38.000 0.318 0.000 1.310 148 I HN 0.096 nan 8.210 nan 0.000 0.445 149 A N 8.643 131.547 122.820 0.141 0.000 2.354 149 A HA 0.592 4.911 4.320 -0.001 0.000 0.281 149 A C -2.344 175.231 177.584 -0.015 0.000 1.174 149 A CA -1.199 50.875 52.037 0.061 0.000 0.828 149 A CB -0.228 18.801 19.000 0.047 0.000 1.099 149 A HN 0.403 nan 8.150 nan 0.000 0.516 150 P HA 0.253 nan 4.420 nan 0.000 0.287 150 P C -0.654 176.341 177.300 -0.510 0.000 1.307 150 P CA -0.081 62.872 63.100 -0.244 0.000 0.777 150 P CB 0.773 32.369 31.700 -0.173 0.000 0.883 151 I N 4.863 125.079 120.570 -0.591 0.000 2.365 151 I HA 0.338 4.507 4.170 -0.001 0.000 0.291 151 I C 0.476 176.111 176.117 -0.803 0.000 1.004 151 I CA -0.575 60.332 61.300 -0.656 0.000 1.311 151 I CB -0.365 37.253 38.000 -0.637 0.000 1.401 151 I HN 0.204 nan 8.210 nan 0.000 0.491 152 F N 5.332 125.190 119.950 -0.153 0.000 2.522 152 F HA 0.529 5.055 4.527 -0.002 0.000 0.324 152 F C 0.494 176.259 175.800 -0.058 0.000 1.077 152 F CA -0.778 57.168 58.000 -0.090 0.000 0.944 152 F CB 1.461 40.440 39.000 -0.035 0.000 1.175 152 F HN 0.170 nan 8.300 nan 0.000 0.468 153 I N 2.405 123.064 120.570 0.149 0.000 2.342 153 I HA 0.163 4.332 4.170 -0.001 0.000 0.291 153 I C -0.526 175.646 176.117 0.092 0.000 1.010 153 I CA -0.432 60.934 61.300 0.112 0.000 1.308 153 I CB 1.101 39.100 38.000 -0.002 0.000 1.400 153 I HN 0.511 nan 8.210 nan 0.000 0.488 154 C N 10.086 129.435 119.300 0.081 0.000 2.203 154 C HA 0.499 4.958 4.460 -0.001 0.000 0.325 154 C C -1.986 173.006 174.990 0.003 0.000 1.156 154 C CA -1.879 57.154 59.018 0.026 0.000 1.597 154 C CB -0.091 27.656 27.740 0.011 0.000 2.148 154 C HN 0.510 nan 8.230 nan 0.000 0.472 155 P HA 0.316 nan 4.420 nan 0.000 0.276 155 P C -2.158 175.138 177.300 -0.008 0.000 1.252 155 P CA -1.285 61.807 63.100 -0.013 0.000 0.802 155 P CB 0.546 32.242 31.700 -0.007 0.000 1.035 156 P HA -0.136 nan 4.420 nan 0.000 0.218 156 P C 0.704 178.016 177.300 0.019 0.000 1.149 156 P CA 1.549 64.657 63.100 0.013 0.000 0.817 156 P CB -0.358 31.358 31.700 0.027 0.000 0.785 157 N N -0.032 118.679 118.700 0.018 0.000 2.362 157 N HA 0.128 4.867 4.740 -0.001 0.000 0.211 157 N C 0.169 175.685 175.510 0.010 0.000 1.170 157 N CA -0.356 52.705 53.050 0.019 0.000 0.828 157 N CB -0.868 37.632 38.487 0.020 0.000 1.034 157 N HN -0.023 nan 8.380 nan 0.000 0.475 158 A N 1.070 123.890 122.820 0.000 0.000 2.454 158 A HA 0.217 4.536 4.320 -0.001 0.000 0.260 158 A C 0.512 178.090 177.584 -0.011 0.000 1.106 158 A CA -0.521 51.508 52.037 -0.014 0.000 0.780 158 A CB 0.149 19.133 19.000 -0.027 0.000 1.044 158 A HN 0.575 nan 8.150 nan 0.000 0.498 159 D N 1.451 121.843 120.400 -0.014 0.000 2.466 159 D HA 0.083 4.722 4.640 -0.001 0.000 0.262 159 D C 0.328 176.618 176.300 -0.017 0.000 1.177 159 D CA -0.269 53.729 54.000 -0.003 0.000 1.035 159 D CB 0.626 41.424 40.800 -0.003 0.000 1.105 159 D HN 0.435 nan 8.370 nan 0.000 0.551 160 D N -0.652 119.749 120.400 0.001 0.000 2.117 160 D HA -0.182 4.458 4.640 -0.001 0.000 0.197 160 D C 1.372 177.620 176.300 -0.087 0.000 0.987 160 D CA 1.353 55.352 54.000 -0.001 0.000 0.829 160 D CB 0.115 40.940 40.800 0.041 0.000 0.961 160 D HN 0.294 nan 8.370 nan 0.000 0.460 161 D N -0.135 120.211 120.400 -0.089 0.000 2.104 161 D HA -0.166 4.473 4.640 -0.001 0.000 0.194 161 D C 2.157 178.354 176.300 -0.173 0.000 0.994 161 D CA 0.633 54.552 54.000 -0.135 0.000 0.830 161 D CB -0.309 40.435 40.800 -0.094 0.000 0.959 161 D HN 0.232 nan 8.370 nan 0.000 0.452 162 L N 0.996 122.141 121.223 -0.130 0.000 2.017 162 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 162 L C 2.173 178.939 176.870 -0.174 0.000 1.073 162 L CA 1.293 56.048 54.840 -0.142 0.000 0.745 162 L CB -0.775 41.231 42.059 -0.088 0.000 0.894 162 L HN -0.057 nan 8.230 nan 0.000 0.432 163 L N -0.114 121.028 121.223 -0.135 0.000 2.013 163 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 163 L C 2.827 179.556 176.870 -0.235 0.000 1.073 163 L CA 1.889 56.664 54.840 -0.108 0.000 0.753 163 L CB -1.033 41.032 42.059 0.009 0.000 0.890 163 L HN 0.324 nan 8.230 nan 0.000 0.432 164 R N -1.412 118.827 120.500 -0.434 0.000 2.096 164 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 164 R C 2.244 178.259 176.300 -0.475 0.000 1.127 164 R CA 1.291 57.028 56.100 -0.605 0.000 0.968 164 R CB -0.212 29.722 30.300 -0.611 0.000 0.861 164 R HN 0.531 nan 8.270 nan 0.000 0.440 165 Q N -0.213 119.295 119.800 -0.487 0.000 2.046 165 Q HA -0.104 4.236 4.340 -0.001 0.000 0.200 165 Q C 2.193 177.775 176.000 -0.696 0.000 0.975 165 Q CA 1.422 56.764 55.803 -0.768 0.000 0.836 165 Q CB 0.057 28.413 28.738 -0.637 0.000 0.896 165 Q HN 0.161 nan 8.270 nan 0.000 0.428 166 V N 1.075 120.758 119.914 -0.385 0.000 2.392 166 V HA -0.305 3.814 4.120 -0.001 0.000 0.249 166 V C 2.231 178.272 176.094 -0.088 0.000 1.059 166 V CA 1.871 64.054 62.300 -0.194 0.000 1.051 166 V CB -0.947 30.834 31.823 -0.069 0.000 0.658 166 V HN 0.400 nan 8.190 nan 0.000 0.455 167 A N 0.602 123.350 122.820 -0.121 0.000 1.898 167 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 167 A C 2.470 180.042 177.584 -0.020 0.000 1.181 167 A CA 2.193 54.214 52.037 -0.027 0.000 0.620 167 A CB -0.585 18.425 19.000 0.015 0.000 0.819 167 A HN 0.675 nan 8.150 nan 0.000 0.442 168 S N -1.960 113.659 115.700 -0.134 0.000 2.470 168 S HA 0.006 4.476 4.470 -0.001 0.000 0.225 168 S C 1.725 176.411 174.600 0.144 0.000 1.006 168 S CA 0.700 58.872 58.200 -0.047 0.000 0.934 168 S CB -0.467 62.652 63.200 -0.135 0.000 0.778 168 S HN 0.500 nan 8.310 nan 0.000 0.517 169 Y N 2.680 122.966 120.300 -0.023 0.000 2.347 169 Y HA 0.404 4.954 4.550 -0.001 0.000 0.294 169 Y C 1.923 177.985 175.900 0.270 0.000 1.117 169 Y CA -0.795 57.329 58.100 0.041 0.000 1.184 169 Y CB -1.257 37.056 38.460 -0.245 0.000 1.047 169 Y HN 0.341 nan 8.280 nan 0.000 0.546 170 G N 0.451 109.525 108.800 0.457 0.000 2.606 170 G HA2 0.441 4.400 3.960 -0.001 0.000 0.252 170 G HA3 0.441 4.400 3.960 -0.001 0.000 0.252 170 G C -0.622 174.371 174.900 0.155 0.000 1.206 170 G CA -0.130 45.188 45.100 0.363 0.000 0.861 170 G HN 0.110 nan 8.290 nan 0.000 0.561 171 R N -1.950 118.574 120.500 0.039 0.000 2.752 171 R HA 0.602 4.942 4.340 -0.001 0.000 0.271 171 R C 0.829 177.092 176.300 -0.062 0.000 1.026 171 R CA 0.664 56.781 56.100 0.029 0.000 0.901 171 R CB 1.346 31.679 30.300 0.054 0.000 1.243 171 R HN 1.420 nan 8.270 nan 0.000 0.463 172 G N 0.231 109.038 108.800 0.012 0.000 5.229 172 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.250 172 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.250 172 G C -0.666 174.269 174.900 0.057 0.000 1.380 172 G CA 1.188 46.234 45.100 -0.090 0.000 0.933 172 G HN 1.029 nan 8.290 nan 0.000 0.731 173 Y N -1.584 118.607 120.300 -0.181 0.000 2.689 173 Y HA 0.737 5.286 4.550 -0.002 0.000 0.333 173 Y C -0.518 175.369 175.900 -0.020 0.000 1.208 173 Y CA -0.530 57.550 58.100 -0.033 0.000 1.055 173 Y CB 0.797 39.290 38.460 0.055 0.000 1.304 173 Y HN 0.319 nan 8.280 nan 0.000 0.455 174 T N 2.399 117.040 114.554 0.145 0.000 2.771 174 T HA 0.237 4.586 4.350 -0.001 0.000 0.281 174 T C -1.626 173.204 174.700 0.217 0.000 0.982 174 T CA -0.358 61.782 62.100 0.067 0.000 0.978 174 T CB 0.347 69.248 68.868 0.055 0.000 0.930 174 T HN 0.600 nan 8.240 nan 0.000 0.447 175 Y N 4.026 124.343 120.300 0.028 0.000 2.404 175 Y HA 0.493 5.043 4.550 -0.001 0.000 0.344 175 Y C -0.605 175.303 175.900 0.015 0.000 0.995 175 Y CA -0.993 57.175 58.100 0.113 0.000 1.201 175 Y CB 0.373 38.855 38.460 0.037 0.000 1.151 175 Y HN 0.468 nan 8.280 nan 0.000 0.517 176 L N 7.601 128.665 121.223 -0.266 0.000 2.272 176 L HA 0.405 4.744 4.340 -0.001 0.000 0.289 176 L C -1.187 175.501 176.870 -0.303 0.000 1.032 176 L CA -0.300 54.425 54.840 -0.191 0.000 0.810 176 L CB 0.794 42.767 42.059 -0.143 0.000 1.205 176 L HN 0.665 nan 8.230 nan 0.000 0.422 177 L N 4.351 125.480 121.223 -0.156 0.000 2.313 177 L HA 0.191 4.530 4.340 -0.001 0.000 0.282 177 L C 1.306 178.123 176.870 -0.088 0.000 1.092 177 L CA -0.037 54.695 54.840 -0.180 0.000 0.831 177 L CB 1.405 43.371 42.059 -0.156 0.000 1.159 177 L HN 0.937 nan 8.230 nan 0.000 0.442 178 S N 3.871 119.549 115.700 -0.037 0.000 2.481 178 S HA 0.004 4.473 4.470 -0.001 0.000 0.231 178 S C 0.574 175.219 174.600 0.075 0.000 0.996 178 S CA -0.040 58.178 58.200 0.030 0.000 0.942 178 S CB 0.030 63.271 63.200 0.068 0.000 0.768 178 S HN 0.804 nan 8.310 nan 0.000 0.520 179 R N -0.014 120.557 120.500 0.117 0.000 2.741 179 R HA 0.548 4.887 4.340 -0.001 0.000 0.274 179 R C -0.784 175.620 176.300 0.173 0.000 1.029 179 R CA -0.468 55.715 56.100 0.139 0.000 0.880 179 R CB 0.343 30.741 30.300 0.163 0.000 1.264 179 R HN 0.108 nan 8.270 nan 0.000 0.465 180 S N -0.620 115.169 115.700 0.147 0.000 2.671 180 S HA 0.824 5.293 4.470 -0.001 0.000 0.272 180 S C 0.795 175.521 174.600 0.209 0.000 1.174 180 S CA 0.356 58.646 58.200 0.150 0.000 1.004 180 S CB 0.911 64.167 63.200 0.094 0.000 1.077 180 S HN 1.583 nan 8.310 nan 0.000 0.553 181 G N -0.840 108.069 108.800 0.181 0.000 2.508 181 G HA2 0.020 3.979 3.960 -0.001 0.000 0.220 181 G HA3 0.020 3.979 3.960 -0.001 0.000 0.220 181 G C -0.161 174.872 174.900 0.220 0.000 1.287 181 G CA 0.159 45.350 45.100 0.151 0.000 0.916 181 G HN 2.105 nan 8.290 nan 0.000 0.574 182 V N -2.979 116.964 119.914 0.048 0.000 3.182 182 V HA 0.945 5.064 4.120 -0.001 0.000 0.311 182 V C 1.080 176.761 176.094 -0.688 0.000 1.221 182 V CA 0.383 62.629 62.300 -0.090 0.000 1.060 182 V CB 1.100 32.898 31.823 -0.042 0.000 1.164 182 V HN 2.335 nan 8.190 nan 0.000 0.466 183 T N -0.944 113.136 114.554 -0.789 0.000 2.916 183 T HA 0.602 4.951 4.350 -0.001 0.000 0.303 183 T C 0.199 174.624 174.700 -0.459 0.000 1.025 183 T CA 0.436 61.981 62.100 -0.925 0.000 1.142 183 T CB 0.121 68.704 68.868 -0.475 0.000 0.947 183 T HN 2.174 nan 8.240 nan 0.000 0.544 184 G N 0.769 109.342 108.800 -0.378 0.000 2.524 184 G HA2 0.589 4.548 3.960 -0.001 0.000 0.306 184 G HA3 0.589 4.548 3.960 -0.001 0.000 0.306 184 G C 0.349 175.184 174.900 -0.108 0.000 1.420 184 G CA -0.199 44.791 45.100 -0.183 0.000 1.086 184 G HN 0.903 nan 8.290 nan 0.000 0.591 185 A N 1.718 124.505 122.820 -0.055 0.000 1.898 185 A HA 0.088 4.407 4.320 -0.001 0.000 0.216 185 A C 1.523 179.107 177.584 -0.001 0.000 1.181 185 A CA 1.794 53.826 52.037 -0.009 0.000 0.620 185 A CB -0.159 18.838 19.000 -0.005 0.000 0.819 185 A HN 0.769 nan 8.150 nan 0.000 0.442 186 E N 0.813 121.005 120.200 -0.014 0.000 2.261 186 E HA 0.245 4.594 4.350 -0.001 0.000 0.308 186 E C -0.573 176.023 176.600 -0.007 0.000 1.400 186 E CA -0.299 56.099 56.400 -0.004 0.000 1.542 186 E CB -0.688 29.008 29.700 -0.008 0.000 1.369 186 E HN 0.409 nan 8.360 nan 0.000 0.493 195 H N 1.697 120.846 119.070 0.132 0.000 2.353 195 H HA -0.034 4.521 4.556 -0.001 0.000 0.300 195 H C 1.828 177.177 175.328 0.035 0.000 1.090 195 H CA 2.231 58.309 56.048 0.049 0.000 1.327 195 H CB -0.184 29.592 29.762 0.022 0.000 1.383 195 H HN 0.397 nan 8.280 nan 0.000 0.508 196 L N -0.259 120.907 121.223 -0.095 0.000 2.005 196 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 196 L C 2.698 179.511 176.870 -0.095 0.000 1.072 196 L CA 1.331 56.069 54.840 -0.170 0.000 0.744 196 L CB -0.490 41.515 42.059 -0.090 0.000 0.895 196 L HN 0.267 nan 8.230 nan 0.000 0.433 197 I N -0.024 120.522 120.570 -0.040 0.000 2.185 197 I HA -0.361 3.808 4.170 -0.001 0.000 0.246 197 I C 2.640 178.732 176.117 -0.041 0.000 1.088 197 I CA 1.794 63.063 61.300 -0.051 0.000 1.347 197 I CB -0.479 37.469 38.000 -0.086 0.000 1.041 197 I HN 0.455 nan 8.210 nan 0.000 0.415 198 E N 1.269 121.476 120.200 0.011 0.000 2.051 198 E HA -0.277 4.073 4.350 -0.001 0.000 0.192 198 E C 2.151 178.678 176.600 -0.121 0.000 0.991 198 E CA 1.397 57.788 56.400 -0.016 0.000 0.799 198 E CB 0.112 29.845 29.700 0.054 0.000 0.748 198 E HN 0.162 nan 8.360 nan 0.000 0.449 199 K N 0.513 120.819 120.400 -0.157 0.000 2.057 199 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 199 K C 2.085 178.535 176.600 -0.250 0.000 1.049 199 K CA 0.909 57.025 56.287 -0.286 0.000 0.931 199 K CB -0.259 32.095 32.500 -0.242 0.000 0.714 199 K HN 0.153 nan 8.250 nan 0.000 0.440 200 L N 0.427 121.594 121.223 -0.095 0.000 2.046 200 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 200 L C 2.189 179.015 176.870 -0.072 0.000 1.077 200 L CA 1.452 56.283 54.840 -0.015 0.000 0.747 200 L CB -0.332 41.713 42.059 -0.023 0.000 0.896 200 L HN 0.155 nan 8.230 nan 0.000 0.432 201 K N -0.103 120.218 120.400 -0.131 0.000 2.025 201 K HA -0.245 4.074 4.320 -0.001 0.000 0.207 201 K C 1.986 178.409 176.600 -0.296 0.000 1.049 201 K CA 1.610 57.795 56.287 -0.170 0.000 0.933 201 K CB -0.199 32.218 32.500 -0.138 0.000 0.714 201 K HN 0.335 nan 8.250 nan 0.000 0.438 202 E N 0.506 120.501 120.200 -0.341 0.000 2.097 202 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 202 E C 1.036 177.355 176.600 -0.468 0.000 1.000 202 E CA 1.382 57.509 56.400 -0.456 0.000 0.804 202 E CB -0.069 29.288 29.700 -0.572 0.000 0.740 202 E HN 0.328 nan 8.360 nan 0.000 0.454 203 Y N -0.195 120.011 120.300 -0.157 0.000 2.462 203 Y HA 0.143 4.692 4.550 -0.001 0.000 0.293 203 Y C -0.182 175.754 175.900 0.061 0.000 1.195 203 Y CA 0.794 58.873 58.100 -0.035 0.000 1.276 203 Y CB -0.635 37.807 38.460 -0.030 0.000 1.082 203 Y HN 0.193 nan 8.280 nan 0.000 0.514 204 H N -1.935 117.184 119.070 0.081 0.000 2.826 204 H HA -0.093 4.462 4.556 -0.002 0.000 0.306 204 H C 0.656 176.013 175.328 0.049 0.000 1.235 204 H CA -0.073 56.005 56.048 0.050 0.000 1.150 204 H CB -1.447 28.345 29.762 0.050 0.000 1.409 204 H HN 0.394 nan 8.280 nan 0.000 0.420 205 A N 0.366 123.248 122.820 0.103 0.000 2.332 205 A HA 0.734 5.053 4.320 -0.001 0.000 0.258 205 A C 1.016 178.628 177.584 0.048 0.000 1.087 205 A CA -0.048 52.034 52.037 0.076 0.000 0.802 205 A CB 0.419 19.451 19.000 0.053 0.000 1.042 205 A HN 0.811 nan 8.150 nan 0.000 0.489 206 A N 1.897 124.746 122.820 0.049 0.000 2.466 206 A HA 0.525 4.844 4.320 -0.001 0.000 0.238 206 A C -2.236 175.331 177.584 -0.027 0.000 1.074 206 A CA -1.077 50.982 52.037 0.037 0.000 0.774 206 A CB -0.834 18.203 19.000 0.062 0.000 1.015 206 A HN 0.625 nan 8.150 nan 0.000 0.498 207 P HA 0.093 nan 4.420 nan 0.000 0.261 207 P C -0.316 176.884 177.300 -0.168 0.000 1.165 207 P CA 0.970 63.856 63.100 -0.357 0.000 0.759 207 P CB 0.255 31.292 31.700 -1.105 0.000 0.772 208 A N 3.993 126.735 122.820 -0.130 0.000 2.363 208 A HA 0.456 4.775 4.320 -0.001 0.000 0.270 208 A C -0.621 176.941 177.584 -0.038 0.000 1.121 208 A CA -0.096 51.918 52.037 -0.039 0.000 0.800 208 A CB -0.177 18.785 19.000 -0.063 0.000 1.052 208 A HN 0.448 nan 8.150 nan 0.000 0.493 209 L N 1.809 123.042 121.223 0.017 0.000 2.349 209 L HA 0.365 4.704 4.340 -0.001 0.000 0.278 209 L C 0.202 176.955 176.870 -0.194 0.000 0.996 209 L CA 0.054 54.856 54.840 -0.064 0.000 0.825 209 L CB 1.723 43.701 42.059 -0.134 0.000 1.243 209 L HN 0.884 nan 8.230 nan 0.000 0.412 210 Q N 2.032 121.725 119.800 -0.178 0.000 2.261 210 Q HA 0.672 5.011 4.340 -0.001 0.000 0.252 210 Q C -0.438 175.399 176.000 -0.272 0.000 0.915 210 Q CA -0.305 55.356 55.803 -0.236 0.000 0.915 210 Q CB 1.298 29.965 28.738 -0.118 0.000 1.204 210 Q HN 0.805 nan 8.270 nan 0.000 0.421 211 G N 2.109 110.657 108.800 -0.419 0.000 2.660 211 G HA2 0.712 4.671 3.960 -0.001 0.000 0.294 211 G HA3 0.712 4.671 3.960 -0.001 0.000 0.294 211 G C -1.602 173.409 174.900 0.185 0.000 1.369 211 G CA -0.474 44.525 45.100 -0.168 0.000 0.912 211 G HN 0.583 nan 8.290 nan 0.000 0.479 212 F N -0.568 119.420 119.950 0.063 0.000 2.163 212 F HA 0.162 4.689 4.527 -0.001 0.000 0.529 212 F C 1.108 176.940 175.800 0.054 0.000 1.299 212 F CA 0.662 58.706 58.000 0.073 0.000 1.696 212 F CB -0.804 38.247 39.000 0.085 0.000 2.721 212 F HN 2.061 nan 8.300 nan 0.000 0.722 213 G N 2.190 111.063 108.800 0.123 0.000 2.205 213 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.261 213 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.261 213 G C 0.200 175.167 174.900 0.112 0.000 0.980 213 G CA -0.084 45.068 45.100 0.086 0.000 0.632 213 G HN 0.816 nan 8.290 nan 0.000 0.533 214 I N 2.766 123.425 120.570 0.148 0.000 2.574 214 I HA 0.218 4.387 4.170 -0.001 0.000 0.291 214 I C 1.451 177.696 176.117 0.214 0.000 1.131 214 I CA 1.515 62.912 61.300 0.162 0.000 1.352 214 I CB 0.161 38.271 38.000 0.184 0.000 1.431 214 I HN 0.391 nan 8.210 nan 0.000 0.543 215 S N 2.597 118.412 115.700 0.192 0.000 2.649 215 S HA 0.115 4.584 4.470 -0.001 0.000 0.246 215 S C 0.513 175.284 174.600 0.285 0.000 1.057 215 S CA -0.362 58.005 58.200 0.278 0.000 1.051 215 S CB 0.410 63.711 63.200 0.168 0.000 1.018 215 S HN 0.593 nan 8.310 nan 0.000 0.569 216 S N 1.195 116.975 115.700 0.132 0.000 2.503 216 S HA 0.659 5.129 4.470 -0.001 0.000 0.301 216 S C -2.508 172.061 174.600 -0.051 0.000 1.087 216 S CA -1.379 56.853 58.200 0.052 0.000 1.042 216 S CB 1.792 65.019 63.200 0.045 0.000 1.043 216 S HN -0.126 nan 8.310 nan 0.000 0.489 217 P HA -0.219 nan 4.420 nan 0.000 0.217 217 P C 1.379 178.613 177.300 -0.111 0.000 1.151 217 P CA 1.680 64.668 63.100 -0.187 0.000 0.849 217 P CB -0.037 31.551 31.700 -0.188 0.000 0.787 218 E N -0.121 120.042 120.200 -0.062 0.000 2.204 218 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 218 E C 1.856 178.441 176.600 -0.025 0.000 0.989 218 E CA 0.796 57.173 56.400 -0.038 0.000 0.824 218 E CB -0.767 28.921 29.700 -0.021 0.000 0.756 218 E HN 0.325 nan 8.360 nan 0.000 0.477 219 Q N 0.721 120.511 119.800 -0.016 0.000 2.167 219 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 219 Q C 2.362 178.362 176.000 -0.000 0.000 0.970 219 Q CA 1.518 57.324 55.803 0.005 0.000 0.855 219 Q CB 0.171 28.928 28.738 0.032 0.000 0.911 219 Q HN 0.221 nan 8.270 nan 0.000 0.438 220 V N 0.114 120.015 119.914 -0.022 0.000 2.307 220 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 220 V C 2.128 178.210 176.094 -0.021 0.000 1.045 220 V CA 1.856 64.147 62.300 -0.015 0.000 1.024 220 V CB -0.538 31.241 31.823 -0.074 0.000 0.651 220 V HN 0.270 nan 8.190 nan 0.000 0.449 221 S N 0.634 116.312 115.700 -0.037 0.000 2.359 221 S HA -0.200 4.269 4.470 -0.001 0.000 0.224 221 S C 2.230 176.817 174.600 -0.022 0.000 1.035 221 S CA 1.554 59.736 58.200 -0.030 0.000 1.018 221 S CB -0.567 62.613 63.200 -0.033 0.000 0.876 221 S HN 0.654 nan 8.310 nan 0.000 0.448 222 A N 1.465 124.274 122.820 -0.018 0.000 1.930 222 A HA 0.161 4.480 4.320 -0.001 0.000 0.217 222 A C 2.337 179.902 177.584 -0.032 0.000 1.175 222 A CA 1.624 53.651 52.037 -0.017 0.000 0.627 222 A CB -1.005 17.991 19.000 -0.007 0.000 0.815 222 A HN 0.509 nan 8.150 nan 0.000 0.443 223 A N -0.473 122.330 122.820 -0.029 0.000 1.877 223 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 223 A C 2.216 179.764 177.584 -0.061 0.000 1.186 223 A CA 1.805 53.815 52.037 -0.045 0.000 0.620 223 A CB -0.983 18.005 19.000 -0.020 0.000 0.822 223 A HN 0.396 nan 8.150 nan 0.000 0.443 224 V N -0.006 119.886 119.914 -0.036 0.000 2.343 224 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 224 V C 2.632 178.696 176.094 -0.049 0.000 1.051 224 V CA 2.125 64.405 62.300 -0.035 0.000 1.036 224 V CB -0.819 30.997 31.823 -0.011 0.000 0.654 224 V HN 0.489 nan 8.190 nan 0.000 0.451 225 R N -0.115 120.360 120.500 -0.042 0.000 2.096 225 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 225 R C 2.289 178.549 176.300 -0.066 0.000 1.127 225 R CA 1.408 57.489 56.100 -0.032 0.000 0.968 225 R CB -0.449 29.843 30.300 -0.013 0.000 0.861 225 R HN 0.538 nan 8.270 nan 0.000 0.440 226 A N -0.536 122.200 122.820 -0.141 0.000 2.119 226 A HA 0.057 4.376 4.320 -0.001 0.000 0.217 226 A C 1.437 178.728 177.584 -0.488 0.000 1.153 226 A CA 1.428 53.241 52.037 -0.373 0.000 0.692 226 A CB 0.002 18.805 19.000 -0.329 0.000 0.799 226 A HN 0.505 nan 8.150 nan 0.000 0.458 227 G N -2.955 105.709 108.800 -0.226 0.000 2.205 227 G HA2 0.226 4.185 3.960 -0.001 0.000 0.180 227 G HA3 0.226 4.185 3.960 -0.001 0.000 0.180 227 G C 0.316 175.136 174.900 -0.134 0.000 1.004 227 G CA 0.062 45.065 45.100 -0.162 0.000 0.670 227 G HN 1.409 nan 8.290 nan 0.000 0.496 228 A N 0.392 123.133 122.820 -0.131 0.000 2.340 228 A HA 0.842 5.161 4.320 -0.001 0.000 0.268 228 A C 1.546 179.079 177.584 -0.084 0.000 1.100 228 A CA 0.965 52.937 52.037 -0.108 0.000 0.803 228 A CB 0.960 19.903 19.000 -0.095 0.000 1.043 228 A HN 1.624 nan 8.150 nan 0.000 0.488 229 A N 1.262 124.018 122.820 -0.106 0.000 2.167 229 A HA 0.488 4.808 4.320 -0.001 0.000 0.214 229 A C 1.141 178.756 177.584 0.052 0.000 1.151 229 A CA 1.485 53.469 52.037 -0.087 0.000 0.735 229 A CB -0.501 18.292 19.000 -0.345 0.000 0.802 229 A HN 2.236 nan 8.150 nan 0.000 0.467 230 G N -2.989 105.832 108.800 0.035 0.000 2.321 230 G HA2 0.615 4.574 3.960 -0.001 0.000 0.296 230 G HA3 0.615 4.574 3.960 -0.001 0.000 0.296 230 G C -1.333 173.591 174.900 0.040 0.000 1.287 230 G CA 0.024 45.170 45.100 0.077 0.000 0.846 230 G HN 1.153 nan 8.290 nan 0.000 0.508 231 A N -0.806 122.064 122.820 0.084 0.000 2.475 231 A HA 0.859 5.178 4.320 -0.001 0.000 0.301 231 A C -1.041 176.579 177.584 0.059 0.000 1.059 231 A CA -0.579 51.504 52.037 0.077 0.000 0.710 231 A CB 1.340 20.428 19.000 0.146 0.000 1.288 231 A HN 0.863 nan 8.150 nan 0.000 0.408 232 I N 1.157 121.742 120.570 0.025 0.000 2.441 232 I HA 0.544 4.713 4.170 -0.001 0.000 0.295 232 I C 0.231 176.431 176.117 0.138 0.000 0.994 232 I CA -0.356 60.957 61.300 0.021 0.000 1.144 232 I CB 2.134 40.185 38.000 0.085 0.000 1.314 232 I HN 0.548 nan 8.210 nan 0.000 0.445 233 S N 3.468 119.256 115.700 0.146 0.000 2.647 233 S HA 0.694 5.164 4.470 -0.001 0.000 0.300 233 S C 0.104 174.863 174.600 0.265 0.000 1.129 233 S CA -0.252 58.118 58.200 0.283 0.000 1.029 233 S CB 1.440 64.964 63.200 0.540 0.000 1.007 233 S HN 0.842 nan 8.310 nan 0.000 0.484 234 G N 2.254 111.193 108.800 0.230 0.000 2.732 234 G HA2 0.103 4.062 3.960 -0.001 0.000 0.206 234 G HA3 0.103 4.062 3.960 -0.001 0.000 0.206 234 G C 1.251 176.268 174.900 0.195 0.000 1.253 234 G CA 0.453 45.722 45.100 0.283 0.000 0.796 234 G HN 0.663 nan 8.290 nan 0.000 0.616 235 S N 1.637 117.388 115.700 0.085 0.000 2.387 235 S HA -0.125 4.344 4.470 -0.001 0.000 0.230 235 S C 2.664 177.267 174.600 0.005 0.000 1.035 235 S CA 1.534 59.754 58.200 0.033 0.000 1.014 235 S CB -0.386 62.800 63.200 -0.023 0.000 0.836 235 S HN 0.604 nan 8.310 nan 0.000 0.466 236 A N 1.376 124.203 122.820 0.012 0.000 1.972 236 A HA -0.040 4.279 4.320 -0.001 0.000 0.219 236 A C 2.015 179.432 177.584 -0.279 0.000 1.169 236 A CA 1.066 53.035 52.037 -0.114 0.000 0.635 236 A CB -0.467 18.538 19.000 0.008 0.000 0.810 236 A HN 0.434 nan 8.150 nan 0.000 0.446 237 I N -0.420 120.102 120.570 -0.079 0.000 2.277 237 I HA -0.120 4.049 4.170 -0.001 0.000 0.243 237 I C 2.433 178.523 176.117 -0.045 0.000 1.094 237 I CA 1.011 62.276 61.300 -0.059 0.000 1.393 237 I CB -1.134 36.942 38.000 0.128 0.000 1.078 237 I HN 0.129 nan 8.210 nan 0.000 0.417 238 V N 1.178 121.103 119.914 0.019 0.000 2.392 238 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 238 V C 2.536 178.617 176.094 -0.020 0.000 1.059 238 V CA 1.644 63.956 62.300 0.020 0.000 1.051 238 V CB -0.814 31.057 31.823 0.079 0.000 0.658 238 V HN 0.387 nan 8.190 nan 0.000 0.455 239 K N -0.197 120.174 120.400 -0.049 0.000 2.097 239 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 239 K C 2.018 178.573 176.600 -0.075 0.000 1.049 239 K CA 1.446 57.696 56.287 -0.062 0.000 0.933 239 K CB -0.201 32.249 32.500 -0.083 0.000 0.717 239 K HN 0.431 nan 8.250 nan 0.000 0.442 240 I N 0.622 121.126 120.570 -0.110 0.000 2.394 240 I HA -0.267 3.902 4.170 -0.001 0.000 0.251 240 I C 2.005 178.092 176.117 -0.050 0.000 1.136 240 I CA 0.977 62.219 61.300 -0.096 0.000 1.425 240 I CB -0.139 37.785 38.000 -0.127 0.000 1.079 240 I HN 0.178 nan 8.210 nan 0.000 0.425 241 I N 1.026 121.572 120.570 -0.040 0.000 2.163 241 I HA -0.288 3.881 4.170 -0.001 0.000 0.240 241 I C 2.687 178.792 176.117 -0.020 0.000 1.081 241 I CA 1.700 62.986 61.300 -0.024 0.000 1.353 241 I CB -0.433 37.555 38.000 -0.020 0.000 1.054 241 I HN 0.304 nan 8.210 nan 0.000 0.407 242 E N 2.447 122.635 120.200 -0.020 0.000 2.110 242 E HA -0.298 4.051 4.350 -0.001 0.000 0.193 242 E C 2.073 178.663 176.600 -0.016 0.000 0.988 242 E CA 1.467 57.858 56.400 -0.014 0.000 0.804 242 E CB -0.439 29.255 29.700 -0.011 0.000 0.745 242 E HN 0.536 nan 8.360 nan 0.000 0.458 243 K N 0.286 120.673 120.400 -0.022 0.000 2.439 243 K HA -0.044 4.275 4.320 -0.001 0.000 0.197 243 K C 0.791 177.382 176.600 -0.015 0.000 1.041 243 K CA 1.053 57.328 56.287 -0.020 0.000 0.970 243 K CB 0.048 32.531 32.500 -0.028 0.000 0.773 243 K HN 0.058 nan 8.250 nan 0.000 0.479 244 N N 0.775 119.466 118.700 -0.014 0.000 2.291 244 N HA 0.038 4.777 4.740 -0.001 0.000 0.244 244 N C 0.628 176.134 175.510 -0.007 0.000 1.216 244 N CA -0.104 52.940 53.050 -0.009 0.000 0.879 244 N CB 0.627 39.108 38.487 -0.009 0.000 1.167 244 N HN 0.048 nan 8.380 nan 0.000 0.515 245 L N 1.739 122.958 121.223 -0.007 0.000 2.021 245 L HA -0.168 4.171 4.340 -0.001 0.000 0.215 245 L C 2.337 179.205 176.870 -0.003 0.000 1.074 245 L CA 1.688 56.525 54.840 -0.005 0.000 0.760 245 L CB -1.156 40.900 42.059 -0.004 0.000 0.889 245 L HN 0.180 nan 8.230 nan 0.000 0.433 246 A N -1.707 121.112 122.820 -0.002 0.000 2.172 246 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 246 A C 0.936 178.520 177.584 -0.001 0.000 1.154 246 A CA 1.007 53.044 52.037 -0.001 0.000 0.701 246 A CB -0.537 18.462 19.000 -0.001 0.000 0.789 246 A HN 0.483 nan 8.150 nan 0.000 0.465 247 S N -1.578 114.121 115.700 -0.001 0.000 2.496 247 S HA 0.466 4.935 4.470 -0.001 0.000 0.221 247 S C -2.369 172.232 174.600 0.000 0.000 1.260 247 S CA -1.119 57.081 58.200 0.000 0.000 1.181 247 S CB 1.613 64.814 63.200 0.001 0.000 1.136 247 S HN 0.007 nan 8.310 nan 0.000 0.467 248 P HA -0.186 nan 4.420 nan 0.000 0.215 248 P C 1.579 178.881 177.300 0.003 0.000 1.157 248 P CA 1.144 64.244 63.100 0.001 0.000 0.874 248 P CB 0.202 31.902 31.700 0.001 0.000 0.790 249 K N 0.006 120.408 120.400 0.004 0.000 2.020 249 K HA -0.236 4.083 4.320 -0.001 0.000 0.212 249 K C 2.206 178.810 176.600 0.008 0.000 1.050 249 K CA 1.787 58.077 56.287 0.006 0.000 0.929 249 K CB -0.387 32.117 32.500 0.006 0.000 0.714 249 K HN 0.134 nan 8.250 nan 0.000 0.443 250 Q N 0.033 119.837 119.800 0.006 0.000 2.170 250 Q HA -0.169 4.170 4.340 -0.001 0.000 0.203 250 Q C 2.149 178.155 176.000 0.009 0.000 0.976 250 Q CA 1.568 57.375 55.803 0.008 0.000 0.858 250 Q CB -0.076 28.665 28.738 0.005 0.000 0.907 250 Q HN 0.431 nan 8.270 nan 0.000 0.433 251 M N 0.474 120.077 119.600 0.005 0.000 2.065 251 M HA -0.210 4.269 4.480 -0.001 0.000 0.259 251 M C 1.867 178.174 176.300 0.012 0.000 1.069 251 M CA 1.561 56.863 55.300 0.004 0.000 1.110 251 M CB -0.016 32.584 32.600 -0.001 0.000 1.328 251 M HN 0.241 nan 8.290 nan 0.000 0.405 252 L N -0.234 120.997 121.223 0.013 0.000 2.056 252 L HA -0.149 4.190 4.340 -0.001 0.000 0.207 252 L C 2.778 179.665 176.870 0.028 0.000 1.078 252 L CA 1.134 55.986 54.840 0.020 0.000 0.749 252 L CB -1.233 40.835 42.059 0.015 0.000 0.901 252 L HN 0.384 nan 8.230 nan 0.000 0.433 253 A N 0.267 123.101 122.820 0.024 0.000 1.865 253 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 253 A C 2.186 179.794 177.584 0.040 0.000 1.191 253 A CA 1.771 53.825 52.037 0.028 0.000 0.623 253 A CB -0.534 18.478 19.000 0.021 0.000 0.826 253 A HN 0.437 nan 8.150 nan 0.000 0.444 254 E N -0.405 119.818 120.200 0.038 0.000 2.153 254 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 254 E C 1.981 178.634 176.600 0.088 0.000 0.988 254 E CA 0.893 57.325 56.400 0.052 0.000 0.811 254 E CB -0.253 29.464 29.700 0.027 0.000 0.746 254 E HN 0.622 nan 8.360 nan 0.000 0.466 255 L N 0.445 121.714 121.223 0.075 0.000 2.056 255 L HA -0.170 4.169 4.340 -0.001 0.000 0.207 255 L C 2.614 179.569 176.870 0.141 0.000 1.078 255 L CA 1.051 55.959 54.840 0.113 0.000 0.749 255 L CB -0.271 41.831 42.059 0.073 0.000 0.901 255 L HN 0.078 nan 8.230 nan 0.000 0.433 256 R N -0.528 120.026 120.500 0.090 0.000 2.080 256 R HA -0.148 4.192 4.340 -0.001 0.000 0.236 256 R C 2.463 178.807 176.300 0.073 0.000 1.137 256 R CA 1.792 57.934 56.100 0.071 0.000 0.943 256 R CB -0.557 29.769 30.300 0.044 0.000 0.846 256 R HN 0.277 nan 8.270 nan 0.000 0.431 257 S N 0.844 116.590 115.700 0.076 0.000 2.365 257 S HA -0.195 4.274 4.470 -0.001 0.000 0.225 257 S C 1.599 176.247 174.600 0.080 0.000 1.039 257 S CA 1.553 59.791 58.200 0.064 0.000 1.033 257 S CB -0.415 62.826 63.200 0.069 0.000 0.887 257 S HN 0.297 nan 8.310 nan 0.000 0.447 258 F N 2.246 122.194 119.950 -0.004 0.000 2.102 258 F HA -0.108 4.418 4.527 -0.001 0.000 0.298 258 F C 2.210 177.985 175.800 -0.042 0.000 1.105 258 F CA 1.030 59.020 58.000 -0.015 0.000 1.239 258 F CB -0.558 38.452 39.000 0.017 0.000 0.991 258 F HN -0.044 nan 8.300 nan 0.000 0.474 259 V N 0.441 120.399 119.914 0.072 0.000 2.295 259 V HA -0.315 3.804 4.120 -0.001 0.000 0.246 259 V C 2.609 178.614 176.094 -0.147 0.000 1.049 259 V CA 2.138 64.446 62.300 0.013 0.000 1.024 259 V CB -1.076 30.879 31.823 0.219 0.000 0.648 259 V HN 0.576 nan 8.190 nan 0.000 0.447 260 S N 1.019 116.669 115.700 -0.083 0.000 2.382 260 S HA -0.153 4.316 4.470 -0.001 0.000 0.228 260 S C 2.108 176.604 174.600 -0.174 0.000 1.027 260 S CA 1.292 59.436 58.200 -0.093 0.000 0.991 260 S CB -0.610 62.563 63.200 -0.044 0.000 0.823 260 S HN 0.585 nan 8.310 nan 0.000 0.469 261 A N 2.173 124.856 122.820 -0.229 0.000 1.930 261 A HA 0.090 4.409 4.320 -0.001 0.000 0.217 261 A C 2.331 179.675 177.584 -0.401 0.000 1.175 261 A CA 1.558 53.436 52.037 -0.265 0.000 0.627 261 A CB -0.598 18.253 19.000 -0.249 0.000 0.815 261 A HN 0.468 nan 8.150 nan 0.000 0.443 262 M N -0.668 118.536 119.600 -0.660 0.000 2.200 262 M HA -0.046 4.433 4.480 -0.001 0.000 0.265 262 M C 2.076 177.945 176.300 -0.718 0.000 1.066 262 M CA 1.309 56.056 55.300 -0.923 0.000 1.127 262 M CB -0.877 30.679 32.600 -1.740 0.000 1.379 262 M HN 0.348 nan 8.290 nan 0.000 0.420 263 K N 0.360 120.461 120.400 -0.498 0.000 2.103 263 K HA -0.000 4.319 4.320 -0.001 0.000 0.204 263 K C 1.943 178.461 176.600 -0.136 0.000 1.052 263 K CA 1.162 57.335 56.287 -0.191 0.000 0.945 263 K CB -0.008 32.474 32.500 -0.030 0.000 0.722 263 K HN 0.231 nan 8.250 nan 0.000 0.443 264 A N 1.297 124.025 122.820 -0.153 0.000 1.917 264 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 264 A C 2.267 179.789 177.584 -0.103 0.000 1.182 264 A CA 2.140 54.113 52.037 -0.106 0.000 0.633 264 A CB -0.651 18.285 19.000 -0.107 0.000 0.819 264 A HN 0.387 nan 8.150 nan 0.000 0.448 265 A N 0.108 122.839 122.820 -0.149 0.000 2.172 265 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 265 A C 2.244 179.777 177.584 -0.084 0.000 1.154 265 A CA 1.815 53.779 52.037 -0.122 0.000 0.701 265 A CB -0.780 18.122 19.000 -0.162 0.000 0.789 265 A HN 1.037 nan 8.150 nan 0.000 0.465 266 S N -0.576 115.080 115.700 -0.073 0.000 2.562 266 S HA 0.104 4.573 4.470 -0.001 0.000 0.221 266 S C 0.910 175.506 174.600 -0.007 0.000 0.975 266 S CA -0.292 57.896 58.200 -0.020 0.000 0.918 266 S CB -0.088 63.126 63.200 0.023 0.000 0.772 266 S HN 0.630 nan 8.310 nan 0.000 0.531 267 R N 0.000 120.488 120.500 -0.019 0.000 2.786 267 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 267 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 267 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535