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 3n5l_1_A DATA FIRST_RESID 26 DATA SEQUENCE DQPVINFGII STESSQNLKS IWEPFLKDXS QQTGYQVKAF FAPDYAGIIQ DATA SEQUENCE GXRFDKVDIA WYGNKAAXEA VDRAHGEIFA QTVAASGAPG YWSLLIANKD DATA SEQUENCE SKIDSLEDXL ANAKSLTFGN GDPNSTSGYL VPGYYVFAKN NVDPVKAFKR DATA SEQUENCE TLNSSHEVNA LAVANKQVDV ATFNTEGXER LELTQPEKAR QLKVIWKSPL DATA SEQUENCE IPGDPLVWRN NLSDEQKNKL RDFFFKYGAN AEQKKVLADL QWSKFQASDD DATA SEQUENCE DQLLPIRQLE LFKQRTDVAN NANLGAEEKA AKLKALDEEL AKLEKRXAER DATA SEQUENCE EQKTAA 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 26 D HA 0.000 nan 4.640 nan 0.000 0.175 26 D C 0.000 176.312 176.300 0.019 0.000 2.045 26 D CA 0.000 54.008 54.000 0.013 0.000 0.868 26 D CB 0.000 40.806 40.800 0.009 0.000 0.688 27 Q N 0.268 120.083 119.800 0.025 0.000 2.352 27 Q HA 0.562 4.902 4.340 0.001 0.000 0.260 27 Q C -2.361 173.678 176.000 0.066 0.000 0.976 27 Q CA -1.301 54.528 55.803 0.044 0.000 0.881 27 Q CB 0.604 29.364 28.738 0.036 0.000 1.235 27 Q HN 0.186 nan 8.270 nan 0.000 0.419 28 P HA 0.012 nan 4.420 nan 0.000 0.267 28 P C -0.914 176.415 177.300 0.048 0.000 1.200 28 P CA -0.287 62.853 63.100 0.067 0.000 0.772 28 P CB 0.562 32.309 31.700 0.077 0.000 0.855 29 V N 4.218 124.116 119.914 -0.027 0.000 2.439 29 V HA 0.290 4.411 4.120 0.001 0.000 0.282 29 V C 0.333 176.365 176.094 -0.103 0.000 1.039 29 V CA -0.483 61.800 62.300 -0.028 0.000 0.913 29 V CB 1.201 33.019 31.823 -0.008 0.000 0.983 29 V HN 0.388 nan 8.190 nan 0.000 0.460 30 I N 4.527 125.051 120.570 -0.077 0.000 2.362 30 I HA 0.376 4.546 4.170 0.001 0.000 0.289 30 I C -0.168 175.950 176.117 0.001 0.000 0.994 30 I CA -0.448 60.796 61.300 -0.093 0.000 1.158 30 I CB 1.657 39.609 38.000 -0.081 0.000 1.315 30 I HN 0.584 nan 8.210 nan 0.000 0.451 31 N N 6.432 125.121 118.700 -0.018 0.000 2.414 31 N HA 0.214 4.955 4.740 0.001 0.000 0.256 31 N C -0.945 174.567 175.510 0.004 0.000 1.029 31 N CA -0.193 52.873 53.050 0.027 0.000 0.948 31 N CB 1.473 39.962 38.487 0.004 0.000 1.102 31 N HN 0.329 nan 8.380 nan 0.000 0.496 32 F N 1.567 121.484 119.950 -0.055 0.000 2.361 32 F HA 0.419 4.946 4.527 0.000 0.000 0.364 32 F C 0.826 176.532 175.800 -0.156 0.000 1.117 32 F CA -0.942 57.015 58.000 -0.072 0.000 1.071 32 F CB 0.717 39.714 39.000 -0.006 0.000 1.188 32 F HN 0.365 nan 8.300 nan 0.000 0.464 33 G N 6.742 115.435 108.800 -0.178 0.000 2.390 33 G HA2 0.496 4.456 3.960 0.001 0.000 0.270 33 G HA3 0.496 4.456 3.960 0.001 0.000 0.270 33 G C -0.859 173.963 174.900 -0.130 0.000 1.211 33 G CA -0.427 44.573 45.100 -0.167 0.000 0.842 33 G HN 0.651 nan 8.290 nan 0.000 0.519 34 I N 3.384 123.862 120.570 -0.154 0.000 2.468 34 I HA 0.217 4.387 4.170 0.001 0.000 0.284 34 I C 0.440 176.568 176.117 0.018 0.000 1.038 34 I CA -0.773 60.445 61.300 -0.137 0.000 1.083 34 I CB 1.733 39.421 38.000 -0.520 0.000 1.223 34 I HN 0.537 nan 8.210 nan 0.000 0.443 35 I N 2.427 122.931 120.570 -0.109 0.000 2.892 35 I HA 0.128 4.298 4.170 0.001 0.000 0.287 35 I C 1.062 177.214 176.117 0.058 0.000 1.205 35 I CA 0.025 61.169 61.300 -0.261 0.000 1.409 35 I CB 0.667 38.064 38.000 -1.004 0.000 1.367 35 I HN 0.674 nan 8.210 nan 0.000 0.597 36 S N 1.475 117.303 115.700 0.214 0.000 3.811 36 S HA 0.047 4.517 4.470 0.001 0.000 0.205 36 S C 1.236 176.085 174.600 0.415 0.000 1.445 36 S CA -0.127 58.274 58.200 0.336 0.000 1.097 36 S CB -1.031 62.354 63.200 0.309 0.000 1.350 36 S HN 0.910 nan 8.310 nan 0.000 0.471 37 T N -1.222 113.589 114.554 0.429 0.000 2.915 37 T HA 0.073 4.423 4.350 0.001 0.000 0.269 37 T C 0.413 175.357 174.700 0.407 0.000 1.071 37 T CA 0.586 62.991 62.100 0.508 0.000 1.132 37 T CB -0.255 68.944 68.868 0.553 0.000 0.878 37 T HN 0.664 nan 8.240 nan 0.000 0.479 38 E N 0.551 120.942 120.200 0.318 0.000 2.456 38 E HA 0.483 4.834 4.350 0.001 0.000 0.276 38 E C -0.839 175.848 176.600 0.145 0.000 0.981 38 E CA -0.940 55.596 56.400 0.227 0.000 0.814 38 E CB 1.752 31.579 29.700 0.212 0.000 1.382 38 E HN 0.286 nan 8.360 nan 0.000 0.459 39 S N -0.153 115.595 115.700 0.080 0.000 2.573 39 S HA -0.038 4.433 4.470 0.001 0.000 0.277 39 S C 1.205 175.753 174.600 -0.088 0.000 1.346 39 S CA 0.209 58.410 58.200 0.002 0.000 1.034 39 S CB 1.006 64.200 63.200 -0.010 0.000 0.879 39 S HN 0.653 nan 8.310 nan 0.000 0.528 40 S N 1.094 116.648 115.700 -0.243 0.000 2.399 40 S HA -0.242 4.229 4.470 0.001 0.000 0.231 40 S C 1.847 176.182 174.600 -0.442 0.000 1.022 40 S CA 1.098 58.911 58.200 -0.646 0.000 0.983 40 S CB -0.814 61.817 63.200 -0.948 0.000 0.803 40 S HN 0.860 nan 8.310 nan 0.000 0.480 41 Q N 1.543 121.209 119.800 -0.224 0.000 2.061 41 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 41 Q C 1.752 177.723 176.000 -0.048 0.000 0.984 41 Q CA 1.784 57.518 55.803 -0.114 0.000 0.846 41 Q CB -0.265 28.433 28.738 -0.066 0.000 0.902 41 Q HN 0.550 nan 8.270 nan 0.000 0.421 42 N N 0.423 119.111 118.700 -0.021 0.000 2.069 42 N HA -0.151 4.590 4.740 0.001 0.000 0.191 42 N C 1.826 177.384 175.510 0.080 0.000 1.031 42 N CA 1.219 54.288 53.050 0.031 0.000 0.852 42 N CB -0.363 38.157 38.487 0.055 0.000 1.018 42 N HN 0.260 nan 8.380 nan 0.000 0.423 43 L N 0.904 122.190 121.223 0.104 0.000 2.046 43 L HA -0.134 4.206 4.340 0.001 0.000 0.208 43 L C 2.152 179.245 176.870 0.373 0.000 1.077 43 L CA 1.170 56.189 54.840 0.300 0.000 0.747 43 L CB -0.322 41.940 42.059 0.339 0.000 0.896 43 L HN 0.139 nan 8.230 nan 0.000 0.432 44 K N 0.110 120.636 120.400 0.211 0.000 2.074 44 K HA -0.197 4.123 4.320 0.001 0.000 0.209 44 K C 2.348 179.063 176.600 0.192 0.000 1.048 44 K CA 1.857 58.299 56.287 0.258 0.000 0.926 44 K CB -0.294 32.284 32.500 0.130 0.000 0.713 44 K HN 0.411 nan 8.250 nan 0.000 0.444 45 S N 1.316 117.084 115.700 0.113 0.000 2.399 45 S HA -0.154 4.316 4.470 0.001 0.000 0.231 45 S C 2.024 176.652 174.600 0.046 0.000 1.022 45 S CA 1.432 59.672 58.200 0.066 0.000 0.983 45 S CB -0.682 62.538 63.200 0.033 0.000 0.803 45 S HN 0.501 nan 8.310 nan 0.000 0.480 46 I N -4.625 115.971 120.570 0.044 0.000 3.462 46 I HA 0.401 4.571 4.170 0.001 0.000 0.290 46 I C 2.021 178.037 176.117 -0.167 0.000 1.236 46 I CA -0.197 61.041 61.300 -0.103 0.000 1.418 46 I CB -0.383 37.478 38.000 -0.232 0.000 1.102 46 I HN 0.155 nan 8.210 nan 0.000 0.441 47 W N 2.299 123.606 121.300 0.012 0.000 2.539 47 W HA 0.118 4.778 4.660 -0.001 0.000 0.281 47 W C 2.464 179.032 176.519 0.082 0.000 1.220 47 W CA 0.604 57.982 57.345 0.055 0.000 1.332 47 W CB 0.013 29.532 29.460 0.099 0.000 1.095 47 W HN 0.030 nan 8.180 nan 0.000 0.571 48 E N 0.054 120.424 120.200 0.283 0.000 2.085 48 E HA -0.230 4.120 4.350 0.001 0.000 0.194 48 E C -0.540 176.131 176.600 0.118 0.000 0.994 48 E CA 1.532 58.040 56.400 0.180 0.000 0.801 48 E CB -1.396 28.394 29.700 0.150 0.000 0.743 48 E HN 0.159 nan 8.360 nan 0.000 0.453 49 P HA -0.163 nan 4.420 nan 0.000 0.217 49 P C 1.133 178.524 177.300 0.151 0.000 1.150 49 P CA 0.912 64.073 63.100 0.101 0.000 0.832 49 P CB -0.056 31.692 31.700 0.078 0.000 0.787 50 F N 0.321 120.250 119.950 -0.034 0.000 2.113 50 F HA -0.119 4.408 4.527 0.000 0.000 0.297 50 F C 1.932 177.680 175.800 -0.087 0.000 1.103 50 F CA 1.400 59.357 58.000 -0.070 0.000 1.248 50 F CB -1.039 37.828 39.000 -0.222 0.000 0.999 50 F HN -0.260 nan 8.300 nan 0.000 0.475 51 L N 0.099 121.236 121.223 -0.143 0.000 2.141 51 L HA -0.201 4.140 4.340 0.001 0.000 0.209 51 L C 2.579 179.317 176.870 -0.221 0.000 1.094 51 L CA 1.429 56.101 54.840 -0.281 0.000 0.763 51 L CB -0.793 41.208 42.059 -0.097 0.000 0.908 51 L HN 0.133 nan 8.230 nan 0.000 0.437 52 K N 0.252 120.595 120.400 -0.094 0.000 2.026 52 K HA -0.125 4.196 4.320 0.001 0.000 0.208 52 K C 0.514 177.063 176.600 -0.084 0.000 1.048 52 K CA 1.000 57.252 56.287 -0.058 0.000 0.929 52 K CB 0.043 32.546 32.500 0.005 0.000 0.713 52 K HN 0.196 nan 8.250 nan 0.000 0.439 56 Q N 1.382 121.105 119.800 -0.129 0.000 2.061 56 Q HA -0.077 4.263 4.340 0.001 0.000 0.204 56 Q C 1.899 177.853 176.000 -0.078 0.000 0.984 56 Q CA 1.526 57.285 55.803 -0.074 0.000 0.846 56 Q CB -0.101 28.625 28.738 -0.021 0.000 0.902 56 Q HN 0.394 nan 8.270 nan 0.000 0.421 57 Q N -0.584 119.170 119.800 -0.077 0.000 2.083 57 Q HA -0.090 4.250 4.340 0.001 0.000 0.198 57 Q C 2.224 178.164 176.000 -0.100 0.000 0.969 57 Q CA 1.879 57.676 55.803 -0.010 0.000 0.838 57 Q CB -0.274 28.582 28.738 0.197 0.000 0.900 57 Q HN 0.556 nan 8.270 nan 0.000 0.436 58 T N -3.636 110.778 114.554 -0.234 0.000 3.054 58 T HA 0.213 4.563 4.350 0.001 0.000 0.259 58 T C 1.464 175.846 174.700 -0.531 0.000 1.092 58 T CA 0.970 62.861 62.100 -0.348 0.000 1.121 58 T CB 0.199 68.851 68.868 -0.361 0.000 0.912 58 T HN 0.408 nan 8.240 nan 0.000 0.489 59 G N 0.565 109.149 108.800 -0.361 0.000 2.184 59 G HA2 -0.247 3.713 3.960 0.001 0.000 0.264 59 G HA3 -0.247 3.713 3.960 0.001 0.000 0.264 59 G C -0.154 174.571 174.900 -0.291 0.000 0.975 59 G CA 0.332 45.243 45.100 -0.314 0.000 0.642 59 G HN 0.625 nan 8.290 nan 0.000 0.536 60 Y N 0.242 120.488 120.300 -0.090 0.000 2.307 60 Y HA 0.563 5.114 4.550 0.000 0.000 0.324 60 Y C 0.860 176.711 175.900 -0.081 0.000 1.238 60 Y CA -1.090 56.961 58.100 -0.081 0.000 1.280 60 Y CB 0.739 39.146 38.460 -0.089 0.000 1.248 60 Y HN 0.228 nan 8.280 nan 0.000 0.508 61 Q N 1.894 121.767 119.800 0.121 0.000 2.337 61 Q HA 0.453 4.793 4.340 0.001 0.000 0.255 61 Q C -1.589 174.437 176.000 0.043 0.000 0.997 61 Q CA -0.394 55.438 55.803 0.049 0.000 0.925 61 Q CB 0.492 29.253 28.738 0.038 0.000 1.212 61 Q HN 0.575 nan 8.270 nan 0.000 0.436 62 V N 5.290 125.212 119.914 0.014 0.000 2.370 62 V HA 0.365 4.485 4.120 0.001 0.000 0.279 62 V C -0.327 175.783 176.094 0.027 0.000 1.029 62 V CA -0.513 61.797 62.300 0.017 0.000 0.870 62 V CB 1.286 33.085 31.823 -0.041 0.000 0.984 62 V HN 0.719 nan 8.190 nan 0.000 0.451 63 K N 3.270 123.702 120.400 0.055 0.000 2.270 63 K HA 0.765 5.085 4.320 0.001 0.000 0.255 63 K C -0.128 176.507 176.600 0.059 0.000 0.936 63 K CA -0.525 55.795 56.287 0.055 0.000 0.809 63 K CB 2.308 34.844 32.500 0.060 0.000 1.131 63 K HN 0.781 nan 8.250 nan 0.000 0.427 64 A N 2.577 125.393 122.820 -0.007 0.000 2.462 64 A HA 0.226 4.546 4.320 0.001 0.000 0.243 64 A C -0.926 176.528 177.584 -0.217 0.000 1.076 64 A CA 0.169 52.086 52.037 -0.200 0.000 0.773 64 A CB -0.136 18.640 19.000 -0.374 0.000 1.010 64 A HN 0.661 nan 8.150 nan 0.000 0.493 65 F N 3.117 122.798 119.950 -0.448 0.000 2.445 65 F HA 0.663 5.191 4.527 0.001 0.000 0.348 65 F C -1.189 174.339 175.800 -0.454 0.000 1.125 65 F CA -1.091 56.724 58.000 -0.308 0.000 0.983 65 F CB 0.737 39.646 39.000 -0.152 0.000 1.198 65 F HN 0.471 nan 8.300 nan 0.000 0.436 66 F N 3.878 123.761 119.950 -0.112 0.000 2.497 66 F HA 0.869 5.398 4.527 0.003 0.000 0.331 66 F C 0.245 175.986 175.800 -0.099 0.000 1.060 66 F CA -0.660 57.316 58.000 -0.040 0.000 0.989 66 F CB 1.519 40.490 39.000 -0.048 0.000 1.245 66 F HN 0.557 nan 8.300 nan 0.000 0.486 67 A N 0.827 123.793 122.820 0.245 0.000 2.602 67 A HA 0.673 4.993 4.320 0.001 0.000 0.290 67 A C -2.365 175.315 177.584 0.160 0.000 1.114 67 A CA -1.162 50.974 52.037 0.165 0.000 0.683 67 A CB 0.896 20.038 19.000 0.237 0.000 1.281 67 A HN 0.444 nan 8.150 nan 0.000 0.416 68 P HA 0.094 nan 4.420 nan 0.000 0.225 68 P C -0.324 177.045 177.300 0.115 0.000 1.156 68 P CA 1.499 64.656 63.100 0.095 0.000 0.787 68 P CB -0.084 31.651 31.700 0.058 0.000 0.802 69 D N -3.546 116.944 120.400 0.150 0.000 2.626 69 D HA 0.052 4.692 4.640 0.001 0.000 0.278 69 D C 0.434 176.915 176.300 0.302 0.000 1.211 69 D CA -0.946 53.152 54.000 0.163 0.000 0.903 69 D CB -0.102 40.730 40.800 0.053 0.000 1.408 69 D HN -0.273 nan 8.370 nan 0.000 0.454 70 Y N 0.046 120.376 120.300 0.050 0.000 2.293 70 Y HA 0.142 4.692 4.550 0.000 0.000 0.291 70 Y C 2.618 178.565 175.900 0.079 0.000 1.137 70 Y CA 1.023 59.165 58.100 0.070 0.000 1.202 70 Y CB -1.374 37.108 38.460 0.035 0.000 0.990 70 Y HN 0.627 nan 8.280 nan 0.000 0.537 71 A N 0.408 123.346 122.820 0.197 0.000 1.948 71 A HA -0.189 4.132 4.320 0.001 0.000 0.220 71 A C 2.699 180.374 177.584 0.151 0.000 1.177 71 A CA 1.928 54.039 52.037 0.124 0.000 0.636 71 A CB -1.413 17.625 19.000 0.064 0.000 0.815 71 A HN 0.454 nan 8.150 nan 0.000 0.449 72 G N -0.153 108.757 108.800 0.183 0.000 2.432 72 G HA2 -0.151 3.810 3.960 0.001 0.000 0.219 72 G HA3 -0.151 3.810 3.960 0.001 0.000 0.219 72 G C 1.342 176.403 174.900 0.267 0.000 1.135 72 G CA 1.170 46.407 45.100 0.227 0.000 0.767 72 G HN 0.413 nan 8.290 nan 0.000 0.550 73 I N 0.840 121.551 120.570 0.236 0.000 2.277 73 I HA 0.012 4.183 4.170 0.001 0.000 0.243 73 I C 2.806 178.995 176.117 0.120 0.000 1.094 73 I CA 0.568 61.954 61.300 0.143 0.000 1.393 73 I CB -1.145 36.918 38.000 0.104 0.000 1.078 73 I HN 0.161 nan 8.210 nan 0.000 0.417 74 I N 0.646 121.332 120.570 0.194 0.000 2.163 74 I HA -0.306 3.864 4.170 0.001 0.000 0.243 74 I C 2.692 178.828 176.117 0.032 0.000 1.085 74 I CA 1.320 62.676 61.300 0.092 0.000 1.347 74 I CB -0.442 37.557 38.000 -0.002 0.000 1.044 74 I HN 0.271 nan 8.210 nan 0.000 0.408 75 Q N 0.912 120.760 119.800 0.079 0.000 2.119 75 Q HA 0.016 4.357 4.340 0.001 0.000 0.201 75 Q C 1.444 177.539 176.000 0.157 0.000 0.972 75 Q CA 0.947 56.829 55.803 0.132 0.000 0.847 75 Q CB -0.810 28.045 28.738 0.194 0.000 0.903 75 Q HN 0.543 nan 8.270 nan 0.000 0.433 79 F N 3.319 123.308 119.950 0.065 0.000 2.730 79 F HA 0.337 4.864 4.527 0.000 0.000 0.295 79 F C -0.131 175.684 175.800 0.025 0.000 1.143 79 F CA -0.171 57.858 58.000 0.048 0.000 1.367 79 F CB 0.853 39.869 39.000 0.027 0.000 0.970 79 F HN 0.018 nan 8.300 nan 0.000 0.514 80 D N -0.228 120.233 120.400 0.101 0.000 2.945 80 D HA -0.237 4.403 4.640 0.001 0.000 0.225 80 D C 1.152 177.444 176.300 -0.013 0.000 1.158 80 D CA 0.789 54.814 54.000 0.042 0.000 0.805 80 D CB -1.040 39.797 40.800 0.063 0.000 1.098 80 D HN 0.390 nan 8.370 nan 0.000 0.426 81 K N -0.555 119.815 120.400 -0.049 0.000 2.361 81 K HA 0.150 4.470 4.320 0.001 0.000 0.196 81 K C 0.687 177.096 176.600 -0.319 0.000 1.039 81 K CA 0.452 56.678 56.287 -0.101 0.000 1.001 81 K CB 1.141 33.617 32.500 -0.040 0.000 0.795 81 K HN 0.008 nan 8.250 nan 0.000 0.495 82 V N 2.065 121.738 119.914 -0.401 0.000 2.487 82 V HA 0.078 4.199 4.120 0.001 0.000 0.298 82 V C -0.066 175.860 176.094 -0.279 0.000 1.028 82 V CA -0.523 61.499 62.300 -0.463 0.000 0.860 82 V CB 1.800 33.249 31.823 -0.623 0.000 0.991 82 V HN 0.070 nan 8.190 nan 0.000 0.427 83 D N 2.921 123.180 120.400 -0.235 0.000 2.262 83 D HA 0.264 4.904 4.640 0.001 0.000 0.212 83 D C 0.327 176.528 176.300 -0.165 0.000 0.964 83 D CA 1.044 54.936 54.000 -0.180 0.000 0.875 83 D CB 1.444 42.144 40.800 -0.167 0.000 0.996 83 D HN 0.457 nan 8.370 nan 0.000 0.497 84 I N -0.517 119.885 120.570 -0.281 0.000 2.913 84 I HA 0.536 4.707 4.170 0.001 0.000 0.302 84 I C -2.056 173.608 176.117 -0.755 0.000 1.246 84 I CA -0.769 60.316 61.300 -0.359 0.000 1.010 84 I CB 2.202 40.046 38.000 -0.260 0.000 1.259 84 I HN -0.100 nan 8.210 nan 0.000 0.434 85 A N 4.764 127.151 122.820 -0.723 0.000 2.549 85 A HA 0.510 4.830 4.320 0.001 0.000 0.297 85 A C -2.294 174.995 177.584 -0.491 0.000 1.061 85 A CA -0.425 51.108 52.037 -0.839 0.000 0.690 85 A CB 1.061 19.348 19.000 -1.188 0.000 1.287 85 A HN 0.804 nan 8.150 nan 0.000 0.402 86 W N 2.939 124.062 121.300 -0.295 0.000 2.358 86 W HA 0.675 5.335 4.660 -0.001 0.000 0.307 86 W C -1.882 174.528 176.519 -0.182 0.000 1.203 86 W CA -0.088 57.256 57.345 -0.002 0.000 1.279 86 W CB 0.195 29.937 29.460 0.469 0.000 1.264 86 W HN 0.535 nan 8.180 nan 0.000 0.474 87 Y N 4.008 124.023 120.300 -0.475 0.000 2.562 87 Y HA 0.656 5.206 4.550 0.000 0.000 0.343 87 Y C 1.042 176.582 175.900 -0.599 0.000 1.025 87 Y CA -0.909 56.843 58.100 -0.580 0.000 1.082 87 Y CB 1.482 39.757 38.460 -0.309 0.000 1.264 87 Y HN 0.555 nan 8.280 nan 0.000 0.478 88 G N 0.876 109.495 108.800 -0.302 0.000 2.651 88 G HA2 0.025 3.985 3.960 0.001 0.000 0.260 88 G HA3 0.025 3.985 3.960 0.001 0.000 0.260 88 G C 0.635 175.543 174.900 0.013 0.000 1.216 88 G CA -0.475 44.586 45.100 -0.064 0.000 0.913 88 G HN 0.759 nan 8.290 nan 0.000 0.535 89 N N -0.368 118.379 118.700 0.078 0.000 2.120 89 N HA -0.129 4.611 4.740 0.001 0.000 0.188 89 N C 2.064 177.574 175.510 -0.001 0.000 1.024 89 N CA 1.267 54.337 53.050 0.034 0.000 0.852 89 N CB -0.041 38.482 38.487 0.060 0.000 1.003 89 N HN 0.620 nan 8.380 nan 0.000 0.424 90 K N 1.140 121.569 120.400 0.049 0.000 2.026 90 K HA -0.034 4.287 4.320 0.001 0.000 0.208 90 K C 2.018 178.588 176.600 -0.050 0.000 1.048 90 K CA 1.273 57.576 56.287 0.026 0.000 0.929 90 K CB -0.072 32.485 32.500 0.095 0.000 0.713 90 K HN 0.052 nan 8.250 nan 0.000 0.439 91 A N 1.257 124.046 122.820 -0.053 0.000 1.933 91 A HA 0.076 4.397 4.320 0.001 0.000 0.218 91 A C 1.363 178.591 177.584 -0.592 0.000 1.175 91 A CA 1.205 53.103 52.037 -0.232 0.000 0.628 91 A CB -0.776 18.156 19.000 -0.113 0.000 0.814 91 A HN 0.520 nan 8.150 nan 0.000 0.444 95 A N 1.738 124.362 122.820 -0.327 0.000 1.898 95 A HA -0.031 4.289 4.320 0.001 0.000 0.216 95 A C 2.346 179.820 177.584 -0.184 0.000 1.181 95 A CA 1.783 53.636 52.037 -0.307 0.000 0.620 95 A CB -0.581 18.119 19.000 -0.500 0.000 0.819 95 A HN 0.048 nan 8.150 nan 0.000 0.442 96 V N 0.764 120.582 119.914 -0.160 0.000 2.343 96 V HA -0.248 3.872 4.120 0.001 0.000 0.247 96 V C 2.055 178.109 176.094 -0.067 0.000 1.051 96 V CA 2.414 64.660 62.300 -0.090 0.000 1.036 96 V CB -0.769 31.007 31.823 -0.078 0.000 0.654 96 V HN 0.498 nan 8.190 nan 0.000 0.451 97 D N -0.506 119.847 120.400 -0.079 0.000 2.194 97 D HA -0.025 4.616 4.640 0.001 0.000 0.204 97 D C 2.303 178.573 176.300 -0.051 0.000 0.964 97 D CA 1.021 54.987 54.000 -0.057 0.000 0.846 97 D CB -0.040 40.725 40.800 -0.058 0.000 0.962 97 D HN 0.414 nan 8.370 nan 0.000 0.490 98 R N -0.742 119.717 120.500 -0.068 0.000 2.469 98 R HA 0.429 4.769 4.340 0.001 0.000 0.250 98 R C 0.702 176.960 176.300 -0.070 0.000 0.909 98 R CA 0.257 56.321 56.100 -0.061 0.000 1.050 98 R CB 1.168 31.430 30.300 -0.063 0.000 1.256 98 R HN -0.038 nan 8.270 nan 0.000 0.550 99 A N 1.100 123.866 122.820 -0.089 0.000 2.610 99 A HA 0.125 4.445 4.320 0.001 0.000 0.291 99 A C 0.026 177.441 177.584 -0.281 0.000 1.116 99 A CA -0.340 51.611 52.037 -0.143 0.000 0.963 99 A CB -0.354 18.534 19.000 -0.187 0.000 1.220 99 A HN 0.530 nan 8.150 nan 0.000 0.530 100 H N -2.002 117.016 119.070 -0.087 0.000 2.741 100 H HA -0.197 4.360 4.556 0.001 0.000 0.305 100 H C 0.168 175.495 175.328 -0.001 0.000 1.169 100 H CA 0.713 56.731 56.048 -0.050 0.000 1.144 100 H CB -2.159 27.564 29.762 -0.065 0.000 1.397 100 H HN 0.777 nan 8.280 nan 0.000 0.409 101 G N -0.154 108.585 108.800 -0.102 0.000 2.476 101 G HA2 0.452 4.413 3.960 0.001 0.000 0.286 101 G HA3 0.452 4.413 3.960 0.001 0.000 0.286 101 G C -0.686 174.235 174.900 0.034 0.000 1.177 101 G CA -0.099 44.974 45.100 -0.045 0.000 0.870 101 G HN 0.521 nan 8.290 nan 0.000 0.528 102 E N 0.404 120.651 120.200 0.079 0.000 2.304 102 E HA 0.311 4.661 4.350 0.001 0.000 0.277 102 E C -0.713 175.809 176.600 -0.130 0.000 0.898 102 E CA -0.732 55.691 56.400 0.039 0.000 0.764 102 E CB 1.771 31.596 29.700 0.207 0.000 1.216 102 E HN 0.374 nan 8.360 nan 0.000 0.419 103 I N 5.737 126.222 120.570 -0.141 0.000 2.496 103 I HA 0.082 4.253 4.170 0.001 0.000 0.285 103 I C 0.522 176.469 176.117 -0.283 0.000 1.080 103 I CA 0.159 61.315 61.300 -0.240 0.000 1.404 103 I CB 0.288 38.180 38.000 -0.179 0.000 1.403 103 I HN 0.599 nan 8.210 nan 0.000 0.539 104 F N 4.412 124.016 119.950 -0.578 0.000 2.831 104 F HA 0.761 5.288 4.527 0.000 0.000 0.334 104 F C 0.288 175.943 175.800 -0.243 0.000 1.071 104 F CA -0.331 57.338 58.000 -0.552 0.000 1.172 104 F CB 0.105 38.352 39.000 -1.256 0.000 1.054 104 F HN 0.324 nan 8.300 nan 0.000 0.572 105 A N 0.660 122.892 122.820 -0.980 0.000 2.610 105 A HA 0.685 5.006 4.320 0.001 0.000 0.291 105 A C -1.710 175.616 177.584 -0.429 0.000 1.086 105 A CA -0.634 51.051 52.037 -0.586 0.000 0.677 105 A CB 1.453 19.937 19.000 -0.860 0.000 1.278 105 A HN 0.346 nan 8.150 nan 0.000 0.414 106 Q N 0.334 120.028 119.800 -0.176 0.000 2.331 106 Q HA 0.580 4.921 4.340 0.001 0.000 0.272 106 Q C -0.469 175.481 176.000 -0.083 0.000 1.062 106 Q CA -0.406 55.319 55.803 -0.130 0.000 0.806 106 Q CB 1.940 30.622 28.738 -0.093 0.000 1.312 106 Q HN 1.046 nan 8.270 nan 0.000 0.431 107 T N -0.638 113.804 114.554 -0.187 0.000 2.898 107 T HA 0.501 4.851 4.350 0.001 0.000 0.301 107 T C -0.051 174.470 174.700 -0.297 0.000 1.049 107 T CA -0.483 61.336 62.100 -0.468 0.000 1.095 107 T CB 0.900 69.165 68.868 -1.005 0.000 0.976 107 T HN 0.277 nan 8.240 nan 0.000 0.539 108 V N 1.825 121.546 119.914 -0.321 0.000 2.656 108 V HA 0.684 4.804 4.120 0.001 0.000 0.307 108 V C 0.688 176.767 176.094 -0.025 0.000 1.051 108 V CA -1.340 60.885 62.300 -0.125 0.000 0.893 108 V CB 1.349 33.114 31.823 -0.097 0.000 0.999 108 V HN 1.352 nan 8.190 nan 0.000 0.426 109 A N 3.121 125.971 122.820 0.051 0.000 2.498 109 A HA 0.546 4.866 4.320 0.001 0.000 0.239 109 A C 1.612 179.236 177.584 0.067 0.000 1.068 109 A CA 0.522 52.628 52.037 0.115 0.000 0.766 109 A CB 0.310 19.364 19.000 0.090 0.000 1.003 109 A HN 1.531 nan 8.150 nan 0.000 0.497 110 A N 1.924 124.779 122.820 0.059 0.000 1.948 110 A HA -0.126 4.194 4.320 0.001 0.000 0.220 110 A C 2.362 179.951 177.584 0.008 0.000 1.177 110 A CA 2.452 54.493 52.037 0.007 0.000 0.636 110 A CB -1.036 17.943 19.000 -0.035 0.000 0.815 110 A HN 1.803 nan 8.150 nan 0.000 0.449 111 S N -1.813 113.904 115.700 0.028 0.000 2.515 111 S HA 0.286 4.756 4.470 0.001 0.000 0.231 111 S C 1.591 176.212 174.600 0.034 0.000 0.987 111 S CA 1.254 59.475 58.200 0.035 0.000 0.936 111 S CB -0.537 62.702 63.200 0.065 0.000 0.766 111 S HN 2.010 nan 8.310 nan 0.000 0.528 112 G N 0.814 109.631 108.800 0.029 0.000 2.179 112 G HA2 -0.143 3.817 3.960 0.001 0.000 0.260 112 G HA3 -0.143 3.817 3.960 0.001 0.000 0.260 112 G C 0.328 175.248 174.900 0.033 0.000 0.977 112 G CA 0.069 45.182 45.100 0.022 0.000 0.641 112 G HN 1.403 nan 8.290 nan 0.000 0.533 113 A N 0.910 123.764 122.820 0.058 0.000 2.561 113 A HA 0.519 4.839 4.320 0.001 0.000 0.234 113 A C -0.024 177.559 177.584 -0.001 0.000 1.055 113 A CA 0.301 52.376 52.037 0.063 0.000 0.756 113 A CB 0.338 19.406 19.000 0.114 0.000 0.986 113 A HN 0.292 nan 8.150 nan 0.000 0.505 114 P HA 0.237 nan 4.420 nan 0.000 0.255 114 P C 0.497 177.727 177.300 -0.116 0.000 1.301 114 P CA 1.136 64.201 63.100 -0.058 0.000 0.817 114 P CB 0.079 31.753 31.700 -0.044 0.000 1.259 115 G N -0.292 108.397 108.800 -0.185 0.000 2.360 115 G HA2 0.393 4.353 3.960 0.001 0.000 0.276 115 G HA3 0.393 4.353 3.960 0.001 0.000 0.276 115 G C -2.071 172.610 174.900 -0.364 0.000 1.256 115 G CA -0.624 44.344 45.100 -0.220 0.000 0.890 115 G HN 0.149 nan 8.290 nan 0.000 0.486 116 Y N -2.122 117.786 120.300 -0.653 0.000 2.715 116 Y HA 0.912 5.462 4.550 0.000 0.000 0.331 116 Y C -1.532 173.951 175.900 -0.694 0.000 1.197 116 Y CA -2.649 55.089 58.100 -0.604 0.000 1.079 116 Y CB 1.205 39.589 38.460 -0.127 0.000 1.298 116 Y HN 0.675 nan 8.280 nan 0.000 0.477 117 W N 0.692 121.903 121.300 -0.149 0.000 2.936 117 W HA 0.540 5.200 4.660 -0.000 0.000 0.338 117 W C -0.496 175.943 176.519 -0.133 0.000 1.121 117 W CA -0.995 56.206 57.345 -0.240 0.000 1.209 117 W CB 2.447 31.802 29.460 -0.174 0.000 1.420 117 W HN 0.694 nan 8.180 nan 0.000 0.516 118 S N 1.782 117.542 115.700 0.100 0.000 2.601 118 S HA 0.733 5.203 4.470 0.001 0.000 0.271 118 S C -0.594 174.130 174.600 0.206 0.000 1.305 118 S CA -0.101 58.229 58.200 0.217 0.000 1.022 118 S CB 0.395 63.797 63.200 0.335 0.000 0.940 118 S HN 0.370 nan 8.310 nan 0.000 0.525 119 L N 3.503 124.925 121.223 0.332 0.000 2.371 119 L HA 0.585 4.926 4.340 0.001 0.000 0.262 119 L C -0.900 176.292 176.870 0.537 0.000 1.006 119 L CA -0.849 54.210 54.840 0.364 0.000 0.818 119 L CB 1.755 43.988 42.059 0.289 0.000 1.354 119 L HN 0.499 nan 8.230 nan 0.000 0.415 120 L N 3.516 125.077 121.223 0.564 0.000 2.295 120 L HA 0.608 4.948 4.340 0.001 0.000 0.285 120 L C -0.435 176.628 176.870 0.321 0.000 1.035 120 L CA -0.620 54.479 54.840 0.431 0.000 0.806 120 L CB 1.721 44.006 42.059 0.376 0.000 1.214 120 L HN 0.505 nan 8.230 nan 0.000 0.426 121 I N 0.444 121.169 120.570 0.258 0.000 2.603 121 I HA 0.963 5.134 4.170 0.001 0.000 0.300 121 I C -0.413 175.776 176.117 0.119 0.000 1.017 121 I CA -0.544 60.862 61.300 0.177 0.000 1.098 121 I CB 2.066 40.151 38.000 0.142 0.000 1.279 121 I HN 0.581 nan 8.210 nan 0.000 0.437 122 A N 3.760 126.636 122.820 0.093 0.000 2.532 122 A HA 0.508 4.828 4.320 0.001 0.000 0.290 122 A C -0.987 176.623 177.584 0.043 0.000 1.143 122 A CA -0.878 51.199 52.037 0.067 0.000 0.728 122 A CB 1.506 20.554 19.000 0.079 0.000 1.317 122 A HN 0.839 nan 8.150 nan 0.000 0.414 123 N N 0.096 118.814 118.700 0.030 0.000 2.508 123 N HA 0.006 4.746 4.740 0.001 0.000 0.264 123 N C 1.141 176.668 175.510 0.028 0.000 1.216 123 N CA 0.400 53.462 53.050 0.021 0.000 0.943 123 N CB 1.061 39.556 38.487 0.013 0.000 1.113 123 N HN 0.735 nan 8.380 nan 0.000 0.447 124 K N 1.761 122.176 120.400 0.025 0.000 2.211 124 K HA -0.133 4.188 4.320 0.001 0.000 0.204 124 K C 0.064 176.678 176.600 0.024 0.000 1.047 124 K CA 1.469 57.772 56.287 0.026 0.000 0.935 124 K CB 0.128 32.641 32.500 0.022 0.000 0.728 124 K HN 0.404 nan 8.250 nan 0.000 0.452 125 D N 1.094 121.506 120.400 0.021 0.000 2.349 125 D HA -0.010 4.630 4.640 0.001 0.000 0.215 125 D C 0.241 176.556 176.300 0.024 0.000 1.016 125 D CA 0.334 54.346 54.000 0.020 0.000 0.870 125 D CB 0.297 41.106 40.800 0.016 0.000 0.917 125 D HN 0.199 nan 8.370 nan 0.000 0.524 126 S N 0.478 116.195 115.700 0.029 0.000 2.576 126 S HA 0.042 4.513 4.470 0.001 0.000 0.276 126 S C 1.247 175.868 174.600 0.035 0.000 1.339 126 S CA -0.360 57.860 58.200 0.034 0.000 1.039 126 S CB 0.889 64.114 63.200 0.043 0.000 0.902 126 S HN -0.057 nan 8.310 nan 0.000 0.516 127 K N 2.608 123.029 120.400 0.035 0.000 2.459 127 K HA 0.105 4.425 4.320 0.001 0.000 0.193 127 K C 0.033 176.657 176.600 0.039 0.000 1.030 127 K CA 0.214 56.520 56.287 0.033 0.000 1.026 127 K CB -0.075 32.443 32.500 0.029 0.000 0.809 127 K HN 0.536 nan 8.250 nan 0.000 0.504 128 I N 2.726 123.325 120.570 0.049 0.000 2.436 128 I HA -0.025 4.145 4.170 0.001 0.000 0.289 128 I C 0.543 176.695 176.117 0.059 0.000 1.083 128 I CA 0.496 61.831 61.300 0.058 0.000 1.372 128 I CB 0.500 38.545 38.000 0.076 0.000 1.408 128 I HN 0.057 nan 8.210 nan 0.000 0.516 129 D N 3.478 123.910 120.400 0.054 0.000 2.469 129 D HA 0.084 4.724 4.640 0.001 0.000 0.213 129 D C 0.459 176.798 176.300 0.064 0.000 1.135 129 D CA 0.357 54.389 54.000 0.054 0.000 0.834 129 D CB 1.044 41.867 40.800 0.039 0.000 1.009 129 D HN 0.585 nan 8.370 nan 0.000 0.507 130 S N -0.585 115.155 115.700 0.067 0.000 2.611 130 S HA 0.211 4.681 4.470 0.001 0.000 0.268 130 S C 0.387 175.022 174.600 0.059 0.000 1.156 130 S CA -0.730 57.515 58.200 0.075 0.000 0.817 130 S CB 1.761 64.994 63.200 0.055 0.000 1.122 130 S HN -0.106 nan 8.310 nan 0.000 0.466 131 L N 1.524 122.780 121.223 0.055 0.000 2.042 131 L HA 0.054 4.395 4.340 0.001 0.000 0.210 131 L C 2.497 179.332 176.870 -0.059 0.000 1.076 131 L CA 2.597 57.407 54.840 -0.050 0.000 0.749 131 L CB -1.036 40.958 42.059 -0.108 0.000 0.893 131 L HN 1.020 nan 8.230 nan 0.000 0.432 132 E N -0.667 119.518 120.200 -0.025 0.000 2.077 132 E HA -0.168 4.182 4.350 0.001 0.000 0.193 132 E C 0.392 176.982 176.600 -0.017 0.000 0.989 132 E CA 0.747 57.130 56.400 -0.030 0.000 0.800 132 E CB -0.041 29.651 29.700 -0.013 0.000 0.746 132 E HN 0.538 nan 8.360 nan 0.000 0.452 136 A N 0.359 123.149 122.820 -0.050 0.000 1.972 136 A HA -0.064 4.256 4.320 0.001 0.000 0.219 136 A C 1.460 179.027 177.584 -0.028 0.000 1.169 136 A CA 1.796 53.810 52.037 -0.038 0.000 0.635 136 A CB -0.341 18.646 19.000 -0.021 0.000 0.810 136 A HN 0.532 nan 8.150 nan 0.000 0.446 137 N N -0.846 117.850 118.700 -0.007 0.000 2.204 137 N HA 0.271 5.011 4.740 0.001 0.000 0.219 137 N C 1.407 176.936 175.510 0.032 0.000 1.151 137 N CA 0.700 53.760 53.050 0.017 0.000 0.867 137 N CB 0.439 38.951 38.487 0.043 0.000 1.043 137 N HN 0.405 nan 8.380 nan 0.000 0.516 138 A N 2.514 125.313 122.820 -0.035 0.000 1.903 138 A HA -0.260 4.060 4.320 0.001 0.000 0.219 138 A C 2.162 179.743 177.584 -0.005 0.000 1.191 138 A CA 1.760 53.735 52.037 -0.103 0.000 0.638 138 A CB -0.486 18.164 19.000 -0.583 0.000 0.823 138 A HN 0.465 nan 8.150 nan 0.000 0.451 139 K N 0.179 120.549 120.400 -0.049 0.000 2.281 139 K HA -0.120 4.200 4.320 0.001 0.000 0.203 139 K C 1.527 178.163 176.600 0.060 0.000 1.046 139 K CA 1.811 58.096 56.287 -0.003 0.000 0.938 139 K CB -0.399 32.087 32.500 -0.024 0.000 0.737 139 K HN 0.532 nan 8.250 nan 0.000 0.458 140 S N 0.122 115.868 115.700 0.076 0.000 2.556 140 S HA 0.239 4.709 4.470 0.001 0.000 0.216 140 S C 0.490 175.163 174.600 0.121 0.000 0.970 140 S CA -0.787 57.462 58.200 0.082 0.000 0.912 140 S CB -0.144 63.091 63.200 0.058 0.000 0.790 140 S HN 0.176 nan 8.310 nan 0.000 0.504 141 L N 1.271 122.616 121.223 0.204 0.000 2.330 141 L HA 0.549 4.889 4.340 0.001 0.000 0.271 141 L C -0.320 176.689 176.870 0.232 0.000 1.013 141 L CA -0.715 54.262 54.840 0.228 0.000 0.816 141 L CB 1.997 44.236 42.059 0.301 0.000 1.287 141 L HN -0.044 nan 8.230 nan 0.000 0.435 142 T N 1.519 116.136 114.554 0.104 0.000 2.795 142 T HA 0.435 4.786 4.350 0.001 0.000 0.282 142 T C -0.976 173.676 174.700 -0.080 0.000 0.980 142 T CA -0.108 62.009 62.100 0.030 0.000 1.012 142 T CB 0.824 69.701 68.868 0.015 0.000 0.936 142 T HN 0.233 nan 8.240 nan 0.000 0.457 143 F N 2.384 122.074 119.950 -0.433 0.000 2.477 143 F HA 0.618 5.145 4.527 0.001 0.000 0.335 143 F C 0.315 175.935 175.800 -0.300 0.000 1.130 143 F CA -1.219 56.418 58.000 -0.605 0.000 0.948 143 F CB 1.202 39.334 39.000 -1.448 0.000 1.154 143 F HN 0.599 nan 8.300 nan 0.000 0.439 144 G N 5.597 113.908 108.800 -0.815 0.000 2.546 144 G HA2 0.139 4.099 3.960 0.001 0.000 0.320 144 G HA3 0.139 4.099 3.960 0.001 0.000 0.320 144 G C -0.335 173.946 174.900 -1.032 0.000 0.984 144 G CA -0.465 44.228 45.100 -0.680 0.000 1.183 144 G HN 0.616 nan 8.290 nan 0.000 0.443 145 N N 1.388 119.599 118.700 -0.816 0.000 2.347 145 N HA 0.496 5.237 4.740 0.001 0.000 0.253 145 N C 0.948 176.371 175.510 -0.145 0.000 1.274 145 N CA 0.123 52.917 53.050 -0.428 0.000 0.941 145 N CB 1.249 39.752 38.487 0.027 0.000 1.200 145 N HN 0.392 nan 8.380 nan 0.000 0.514 146 G N -0.559 108.271 108.800 0.050 0.000 2.537 146 G HA2 0.093 4.054 3.960 0.001 0.000 0.297 146 G HA3 0.093 4.054 3.960 0.001 0.000 0.297 146 G C -0.588 174.289 174.900 -0.038 0.000 1.310 146 G CA -0.393 44.705 45.100 -0.003 0.000 1.027 146 G HN 0.619 nan 8.290 nan 0.000 0.505 147 D N 0.222 120.482 120.400 -0.233 0.000 2.493 147 D HA 0.027 4.667 4.640 0.001 0.000 0.240 147 D C -1.013 175.080 176.300 -0.346 0.000 1.142 147 D CA -1.287 52.498 54.000 -0.358 0.000 0.872 147 D CB 1.684 42.051 40.800 -0.723 0.000 1.173 147 D HN -0.021 nan 8.370 nan 0.000 0.467 148 P HA -0.083 nan 4.420 nan 0.000 0.225 148 P C 0.379 177.362 177.300 -0.527 0.000 1.148 148 P CA 0.673 63.267 63.100 -0.844 0.000 0.779 148 P CB 0.340 31.645 31.700 -0.658 0.000 0.780 149 N N -0.584 117.938 118.700 -0.297 0.000 2.268 149 N HA 0.031 4.772 4.740 0.001 0.000 0.204 149 N C 0.237 175.774 175.510 0.047 0.000 1.124 149 N CA 0.205 53.199 53.050 -0.092 0.000 0.838 149 N CB 0.272 38.767 38.487 0.014 0.000 0.994 149 N HN 0.057 nan 8.380 nan 0.000 0.489 150 S N -0.154 115.512 115.700 -0.055 0.000 2.525 150 S HA 0.229 4.699 4.470 0.001 0.000 0.278 150 S C 1.330 176.098 174.600 0.281 0.000 1.234 150 S CA -0.467 57.821 58.200 0.146 0.000 1.058 150 S CB 1.030 64.210 63.200 -0.033 0.000 0.983 150 S HN 0.161 nan 8.310 nan 0.000 0.495 151 T N 3.614 118.370 114.554 0.338 0.000 2.668 151 T HA -0.111 4.239 4.350 0.001 0.000 0.262 151 T C 2.117 177.027 174.700 0.350 0.000 1.045 151 T CA 1.700 63.984 62.100 0.307 0.000 1.152 151 T CB -0.705 68.335 68.868 0.288 0.000 0.864 151 T HN 0.811 nan 8.240 nan 0.000 0.419 152 S N 1.212 117.173 115.700 0.435 0.000 2.436 152 S HA 0.129 4.599 4.470 0.001 0.000 0.228 152 S C 2.260 177.165 174.600 0.509 0.000 1.014 152 S CA 0.732 59.196 58.200 0.440 0.000 0.950 152 S CB -0.651 62.836 63.200 0.478 0.000 0.784 152 S HN 0.541 nan 8.310 nan 0.000 0.504 153 G N -1.225 107.887 108.800 0.520 0.000 2.744 153 G HA2 0.245 4.205 3.960 0.001 0.000 0.211 153 G HA3 0.245 4.205 3.960 0.001 0.000 0.211 153 G C 0.865 175.977 174.900 0.353 0.000 1.146 153 G CA 0.430 45.773 45.100 0.406 0.000 0.787 153 G HN 0.554 nan 8.290 nan 0.000 0.534 154 Y N -1.385 119.044 120.300 0.215 0.000 3.260 154 Y HA 0.286 4.836 4.550 -0.000 0.000 0.202 154 Y C 1.974 178.007 175.900 0.221 0.000 0.962 154 Y CA 0.000 58.211 58.100 0.184 0.000 1.582 154 Y CB -0.194 38.315 38.460 0.082 0.000 1.478 154 Y HN -0.039 nan 8.280 nan 0.000 0.384 155 L N 0.420 121.880 121.223 0.394 0.000 1.994 155 L HA -0.064 4.276 4.340 0.001 0.000 0.208 155 L C 1.862 178.891 176.870 0.265 0.000 1.071 155 L CA 2.157 57.173 54.840 0.293 0.000 0.745 155 L CB -1.089 41.128 42.059 0.263 0.000 0.892 155 L HN 0.217 nan 8.230 nan 0.000 0.431 156 V N 1.163 121.277 119.914 0.332 0.000 2.237 156 V HA -0.144 3.976 4.120 0.001 0.000 0.245 156 V C -0.199 176.214 176.094 0.530 0.000 1.046 156 V CA 2.295 64.874 62.300 0.465 0.000 1.007 156 V CB -2.031 30.055 31.823 0.438 0.000 0.638 156 V HN 0.405 nan 8.190 nan 0.000 0.445 157 P HA -0.106 nan 4.420 nan 0.000 0.217 157 P C 1.784 179.179 177.300 0.158 0.000 1.150 157 P CA 1.949 65.164 63.100 0.191 0.000 0.832 157 P CB -0.354 31.487 31.700 0.235 0.000 0.787 158 G N -0.888 108.028 108.800 0.192 0.000 2.469 158 G HA2 -0.311 3.650 3.960 0.001 0.000 0.219 158 G HA3 -0.311 3.650 3.960 0.001 0.000 0.219 158 G C 1.621 176.612 174.900 0.151 0.000 1.150 158 G CA 0.800 45.973 45.100 0.121 0.000 0.763 158 G HN 0.237 nan 8.290 nan 0.000 0.561 159 Y N 0.024 120.329 120.300 0.008 0.000 2.163 159 Y HA 0.114 4.664 4.550 0.000 0.000 0.288 159 Y C 2.618 178.429 175.900 -0.149 0.000 1.112 159 Y CA 0.916 58.948 58.100 -0.112 0.000 1.104 159 Y CB -0.351 37.953 38.460 -0.259 0.000 1.016 159 Y HN 0.202 nan 8.280 nan 0.000 0.497 160 Y N -0.999 119.274 120.300 -0.045 0.000 2.314 160 Y HA -0.110 4.440 4.550 0.000 0.000 0.293 160 Y C 2.417 178.113 175.900 -0.340 0.000 1.129 160 Y CA 1.473 59.481 58.100 -0.153 0.000 1.201 160 Y CB -0.566 38.058 38.460 0.273 0.000 0.999 160 Y HN -0.007 nan 8.280 nan 0.000 0.541 161 V N -1.758 117.916 119.914 -0.400 0.000 2.374 161 V HA -0.140 3.980 4.120 0.001 0.000 0.241 161 V C 1.592 177.234 176.094 -0.753 0.000 1.034 161 V CA 1.426 63.230 62.300 -0.828 0.000 1.037 161 V CB -0.463 30.569 31.823 -1.319 0.000 0.682 161 V HN 0.154 nan 8.190 nan 0.000 0.463 162 F N 0.564 120.369 119.950 -0.242 0.000 2.222 162 F HA 0.291 4.818 4.527 -0.000 0.000 0.285 162 F C 2.434 178.124 175.800 -0.184 0.000 1.068 162 F CA 0.998 58.874 58.000 -0.207 0.000 1.265 162 F CB -1.283 37.610 39.000 -0.179 0.000 1.087 162 F HN 0.023 nan 8.300 nan 0.000 0.511 163 A N 0.177 122.999 122.820 0.003 0.000 1.902 163 A HA -0.163 4.157 4.320 0.001 0.000 0.217 163 A C 2.256 179.745 177.584 -0.158 0.000 1.181 163 A CA 1.527 53.535 52.037 -0.048 0.000 0.623 163 A CB -0.594 18.418 19.000 0.021 0.000 0.818 163 A HN 0.159 nan 8.150 nan 0.000 0.443 164 K N -0.157 120.048 120.400 -0.325 0.000 2.147 164 K HA -0.061 4.260 4.320 0.001 0.000 0.205 164 K C 0.669 177.159 176.600 -0.183 0.000 1.049 164 K CA 1.021 57.117 56.287 -0.317 0.000 0.936 164 K CB -0.206 32.050 32.500 -0.405 0.000 0.722 164 K HN 0.458 nan 8.250 nan 0.000 0.446 165 N N 1.110 119.708 118.700 -0.170 0.000 2.270 165 N HA -0.068 4.672 4.740 0.001 0.000 0.198 165 N C -0.191 175.263 175.510 -0.093 0.000 1.117 165 N CA 0.040 53.011 53.050 -0.133 0.000 0.845 165 N CB 0.062 38.445 38.487 -0.173 0.000 0.980 165 N HN 0.094 nan 8.380 nan 0.000 0.486 166 N N 0.666 119.322 118.700 -0.073 0.000 2.714 166 N HA -0.175 4.566 4.740 0.001 0.000 0.253 166 N C -1.573 173.912 175.510 -0.043 0.000 1.024 166 N CA 0.300 53.321 53.050 -0.048 0.000 0.726 166 N CB -1.235 37.223 38.487 -0.048 0.000 0.908 166 N HN -0.079 nan 8.380 nan 0.000 0.542 167 V N 0.849 120.756 119.914 -0.012 0.000 2.531 167 V HA 0.321 4.442 4.120 0.001 0.000 0.301 167 V C -0.105 176.000 176.094 0.018 0.000 1.034 167 V CA -0.964 61.329 62.300 -0.012 0.000 0.865 167 V CB 1.821 33.638 31.823 -0.011 0.000 0.995 167 V HN 0.256 nan 8.190 nan 0.000 0.424 168 D N 7.171 127.514 120.400 -0.096 0.000 2.317 168 D HA 0.364 5.005 4.640 0.001 0.000 0.234 168 D C -1.408 174.733 176.300 -0.264 0.000 1.112 168 D CA -2.137 51.774 54.000 -0.148 0.000 0.840 168 D CB 2.342 43.087 40.800 -0.092 0.000 1.078 168 D HN 0.222 nan 8.370 nan 0.000 0.486 169 P HA -0.123 nan 4.420 nan 0.000 0.226 169 P C 1.370 178.646 177.300 -0.040 0.000 1.153 169 P CA 0.575 63.434 63.100 -0.402 0.000 0.777 169 P CB 0.068 31.257 31.700 -0.852 0.000 0.794 170 V N -3.156 116.722 119.914 -0.060 0.000 3.217 170 V HA 0.085 4.205 4.120 0.001 0.000 0.264 170 V C 1.767 177.870 176.094 0.015 0.000 1.135 170 V CA 1.192 63.502 62.300 0.016 0.000 1.142 170 V CB -1.028 30.804 31.823 0.016 0.000 0.754 170 V HN -0.001 nan 8.190 nan 0.000 0.484 171 K N 0.049 120.430 120.400 -0.031 0.000 2.436 171 K HA 0.483 4.803 4.320 0.001 0.000 0.198 171 K C 2.108 178.658 176.600 -0.083 0.000 1.174 171 K CA 0.811 57.073 56.287 -0.041 0.000 0.951 171 K CB 0.571 33.038 32.500 -0.055 0.000 1.040 171 K HN 0.446 nan 8.250 nan 0.000 0.536 172 A N 0.955 123.658 122.820 -0.194 0.000 2.016 172 A HA 0.120 4.440 4.320 0.001 0.000 0.217 172 A C 0.588 177.935 177.584 -0.394 0.000 1.162 172 A CA 0.750 52.564 52.037 -0.372 0.000 0.662 172 A CB -0.105 18.523 19.000 -0.620 0.000 0.812 172 A HN 0.049 nan 8.150 nan 0.000 0.450 173 F N -0.967 118.967 119.950 -0.026 0.000 2.408 173 F HA 0.416 4.944 4.527 0.002 0.000 0.325 173 F C 1.387 177.199 175.800 0.020 0.000 1.082 173 F CA -0.628 57.379 58.000 0.011 0.000 1.032 173 F CB 1.129 40.160 39.000 0.052 0.000 1.259 173 F HN -0.010 nan 8.300 nan 0.000 0.503 174 K N 0.373 120.927 120.400 0.257 0.000 2.063 174 K HA -0.096 4.225 4.320 0.001 0.000 0.208 174 K C 0.326 177.005 176.600 0.131 0.000 1.048 174 K CA 1.462 57.836 56.287 0.145 0.000 0.928 174 K CB 0.235 32.808 32.500 0.122 0.000 0.713 174 K HN 0.637 nan 8.250 nan 0.000 0.442 175 R N -0.454 120.143 120.500 0.161 0.000 2.594 175 R HA 0.182 4.522 4.340 0.001 0.000 0.265 175 R C -1.782 174.581 176.300 0.105 0.000 1.070 175 R CA -0.557 55.607 56.100 0.106 0.000 0.909 175 R CB 1.958 32.294 30.300 0.060 0.000 1.243 175 R HN -0.033 nan 8.270 nan 0.000 0.455 176 T N 3.620 118.225 114.554 0.084 0.000 2.907 176 T HA 0.633 4.983 4.350 0.001 0.000 0.292 176 T C -1.085 173.613 174.700 -0.003 0.000 1.043 176 T CA -0.628 61.502 62.100 0.050 0.000 1.003 176 T CB 1.517 70.470 68.868 0.141 0.000 1.084 176 T HN 0.299 nan 8.240 nan 0.000 0.483 177 L N 1.953 123.137 121.223 -0.065 0.000 2.327 177 L HA 0.586 4.927 4.340 0.001 0.000 0.258 177 L C -0.208 176.610 176.870 -0.086 0.000 1.024 177 L CA -0.806 53.993 54.840 -0.068 0.000 0.825 177 L CB 1.585 43.591 42.059 -0.089 0.000 1.386 177 L HN 0.537 nan 8.230 nan 0.000 0.417 178 N N 0.336 118.998 118.700 -0.064 0.000 2.399 178 N HA 0.670 5.410 4.740 0.001 0.000 0.284 178 N C -1.507 173.953 175.510 -0.083 0.000 1.025 178 N CA -0.319 52.691 53.050 -0.066 0.000 0.885 178 N CB 2.183 40.648 38.487 -0.037 0.000 1.339 178 N HN 0.568 nan 8.380 nan 0.000 0.487 179 S N -0.089 115.548 115.700 -0.105 0.000 2.607 179 S HA 0.415 4.885 4.470 0.001 0.000 0.273 179 S C -0.044 174.486 174.600 -0.116 0.000 1.148 179 S CA -0.855 57.289 58.200 -0.093 0.000 0.833 179 S CB 1.573 64.724 63.200 -0.082 0.000 1.130 179 S HN 0.593 nan 8.310 nan 0.000 0.470 180 S N 0.873 116.529 115.700 -0.073 0.000 2.596 180 S HA 0.155 4.626 4.470 0.001 0.000 0.260 180 S C 0.898 175.508 174.600 0.017 0.000 1.336 180 S CA -0.050 58.117 58.200 -0.056 0.000 0.993 180 S CB -0.050 63.194 63.200 0.074 0.000 0.923 180 S HN 0.735 nan 8.310 nan 0.000 0.567 181 H N 0.758 119.966 119.070 0.229 0.000 2.319 181 H HA -0.104 4.451 4.556 -0.000 0.000 0.299 181 H C 2.148 177.659 175.328 0.305 0.000 1.092 181 H CA 2.270 58.547 56.048 0.382 0.000 1.302 181 H CB -0.462 29.598 29.762 0.497 0.000 1.373 181 H HN 0.935 nan 8.280 nan 0.000 0.497 182 E N 0.690 121.121 120.200 0.385 0.000 2.072 182 E HA -0.101 4.249 4.350 0.001 0.000 0.191 182 E C 2.334 178.973 176.600 0.065 0.000 0.985 182 E CA 0.888 57.424 56.400 0.227 0.000 0.801 182 E CB 0.183 30.008 29.700 0.208 0.000 0.750 182 E HN 0.094 nan 8.360 nan 0.000 0.452 183 V N 1.974 121.922 119.914 0.056 0.000 2.343 183 V HA -0.260 3.860 4.120 0.001 0.000 0.247 183 V C 2.130 178.192 176.094 -0.054 0.000 1.051 183 V CA 1.798 64.096 62.300 -0.003 0.000 1.036 183 V CB -0.645 31.176 31.823 -0.003 0.000 0.654 183 V HN 0.338 nan 8.190 nan 0.000 0.451 184 N N 0.542 119.205 118.700 -0.062 0.000 2.084 184 N HA -0.137 4.603 4.740 0.001 0.000 0.190 184 N C 1.937 177.316 175.510 -0.218 0.000 1.030 184 N CA 1.760 54.736 53.050 -0.123 0.000 0.849 184 N CB -0.506 37.932 38.487 -0.080 0.000 1.012 184 N HN 0.486 nan 8.380 nan 0.000 0.423 185 A N 1.312 123.906 122.820 -0.377 0.000 1.908 185 A HA -0.083 4.237 4.320 0.001 0.000 0.218 185 A C 2.417 179.851 177.584 -0.251 0.000 1.181 185 A CA 1.038 52.743 52.037 -0.554 0.000 0.627 185 A CB -0.752 17.706 19.000 -0.902 0.000 0.818 185 A HN 0.235 nan 8.150 nan 0.000 0.445 186 L N -1.037 120.094 121.223 -0.152 0.000 2.093 186 L HA -0.141 4.199 4.340 0.001 0.000 0.208 186 L C 3.083 179.908 176.870 -0.074 0.000 1.085 186 L CA 0.916 55.706 54.840 -0.083 0.000 0.755 186 L CB -0.564 41.468 42.059 -0.044 0.000 0.904 186 L HN 0.442 nan 8.230 nan 0.000 0.435 187 A N -0.201 122.568 122.820 -0.084 0.000 1.902 187 A HA -0.130 4.190 4.320 0.001 0.000 0.217 187 A C 2.309 179.852 177.584 -0.069 0.000 1.181 187 A CA 1.645 53.639 52.037 -0.070 0.000 0.623 187 A CB -0.712 18.240 19.000 -0.079 0.000 0.818 187 A HN 0.195 nan 8.150 nan 0.000 0.443 188 V N -0.201 119.659 119.914 -0.089 0.000 2.358 188 V HA -0.198 3.922 4.120 0.001 0.000 0.246 188 V C 3.022 179.087 176.094 -0.049 0.000 1.047 188 V CA 1.760 64.020 62.300 -0.067 0.000 1.035 188 V CB -1.215 30.562 31.823 -0.078 0.000 0.658 188 V HN 0.599 nan 8.190 nan 0.000 0.452 189 A N 0.505 123.288 122.820 -0.061 0.000 1.902 189 A HA -0.187 4.133 4.320 0.001 0.000 0.217 189 A C 1.858 179.427 177.584 -0.025 0.000 1.181 189 A CA 1.905 53.919 52.037 -0.039 0.000 0.623 189 A CB -0.521 18.453 19.000 -0.043 0.000 0.818 189 A HN 0.583 nan 8.150 nan 0.000 0.443 190 N N -0.255 118.428 118.700 -0.028 0.000 2.383 190 N HA 0.051 4.791 4.740 0.001 0.000 0.192 190 N C -0.434 175.067 175.510 -0.015 0.000 1.141 190 N CA 0.402 53.440 53.050 -0.019 0.000 0.851 190 N CB 0.045 38.520 38.487 -0.021 0.000 0.976 190 N HN 0.487 nan 8.380 nan 0.000 0.465 191 K N -0.218 120.173 120.400 -0.016 0.000 3.129 191 K HA -0.242 4.078 4.320 0.001 0.000 0.273 191 K C 0.441 177.035 176.600 -0.010 0.000 1.123 191 K CA 0.529 56.810 56.287 -0.009 0.000 0.800 191 K CB -1.452 31.047 32.500 -0.002 0.000 1.238 191 K HN 0.396 nan 8.250 nan 0.000 0.492 192 Q N -0.133 119.656 119.800 -0.020 0.000 2.373 192 Q HA 0.073 4.413 4.340 0.001 0.000 0.210 192 Q C 0.778 176.762 176.000 -0.026 0.000 0.913 192 Q CA 0.936 56.726 55.803 -0.021 0.000 0.911 192 Q CB 0.867 29.589 28.738 -0.026 0.000 1.040 192 Q HN 0.396 nan 8.270 nan 0.000 0.521 193 V N -2.823 117.070 119.914 -0.036 0.000 2.789 193 V HA 0.316 4.437 4.120 0.001 0.000 0.311 193 V C -0.201 175.878 176.094 -0.025 0.000 1.073 193 V CA -0.832 61.442 62.300 -0.043 0.000 0.921 193 V CB 2.249 34.018 31.823 -0.090 0.000 1.009 193 V HN -0.068 nan 8.190 nan 0.000 0.426 194 D N 2.011 122.409 120.400 -0.003 0.000 2.103 194 D HA 0.034 4.674 4.640 0.001 0.000 0.199 194 D C 0.778 177.104 176.300 0.043 0.000 0.978 194 D CA 2.329 56.346 54.000 0.029 0.000 0.829 194 D CB 0.610 41.447 40.800 0.061 0.000 0.981 194 D HN 0.771 nan 8.370 nan 0.000 0.464 195 V N -2.360 117.587 119.914 0.055 0.000 2.789 195 V HA 0.874 4.995 4.120 0.001 0.000 0.311 195 V C -0.753 175.365 176.094 0.039 0.000 1.073 195 V CA -1.045 61.326 62.300 0.117 0.000 0.921 195 V CB 1.878 33.839 31.823 0.229 0.000 1.009 195 V HN 0.144 nan 8.190 nan 0.000 0.426 196 A N 2.215 125.052 122.820 0.027 0.000 2.594 196 A HA 0.972 5.292 4.320 0.001 0.000 0.291 196 A C -0.081 177.552 177.584 0.082 0.000 1.105 196 A CA -0.141 51.803 52.037 -0.154 0.000 0.694 196 A CB 1.683 20.577 19.000 -0.176 0.000 1.291 196 A HN 1.784 nan 8.150 nan 0.000 0.410 197 T N -1.455 113.134 114.554 0.058 0.000 2.913 197 T HA 0.740 5.091 4.350 0.001 0.000 0.287 197 T C -0.431 174.556 174.700 0.478 0.000 1.008 197 T CA -0.097 62.193 62.100 0.318 0.000 1.067 197 T CB 0.857 69.925 68.868 0.334 0.000 0.996 197 T HN 1.367 nan 8.240 nan 0.000 0.513 198 F N 0.942 121.096 119.950 0.340 0.000 3.250 198 F HA 0.570 5.099 4.527 0.003 0.000 0.326 198 F C -1.839 174.096 175.800 0.224 0.000 1.154 198 F CA -1.145 57.045 58.000 0.316 0.000 0.870 198 F CB 1.235 40.361 39.000 0.211 0.000 1.476 198 F HN 1.127 nan 8.300 nan 0.000 0.491 199 N N -2.201 116.249 118.700 -0.417 0.000 2.708 199 N HA 0.323 5.063 4.740 0.001 0.000 0.257 199 N C -0.397 174.906 175.510 -0.345 0.000 1.373 199 N CA -0.048 52.877 53.050 -0.209 0.000 0.843 199 N CB 1.480 39.933 38.487 -0.056 0.000 1.503 199 N HN 0.538 nan 8.380 nan 0.000 0.504 200 T N -2.521 112.044 114.554 0.018 0.000 2.867 200 T HA -0.082 4.269 4.350 0.001 0.000 0.268 200 T C 0.904 175.593 174.700 -0.017 0.000 1.057 200 T CA 1.358 63.489 62.100 0.051 0.000 1.136 200 T CB -0.475 68.569 68.868 0.293 0.000 0.874 200 T HN 0.622 nan 8.240 nan 0.000 0.466 201 E N 1.377 121.558 120.200 -0.031 0.000 2.072 201 E HA 0.153 4.503 4.350 0.001 0.000 0.190 201 E C 1.683 178.199 176.600 -0.140 0.000 0.982 201 E CA 0.429 56.785 56.400 -0.074 0.000 0.803 201 E CB -0.467 29.170 29.700 -0.106 0.000 0.755 201 E HN 0.663 nan 8.360 nan 0.000 0.453 205 R N 0.972 121.486 120.500 0.023 0.000 2.081 205 R HA -0.072 4.269 4.340 0.001 0.000 0.235 205 R C 2.362 178.711 176.300 0.082 0.000 1.131 205 R CA 1.262 57.385 56.100 0.039 0.000 0.960 205 R CB -0.525 29.803 30.300 0.047 0.000 0.856 205 R HN 0.259 nan 8.270 nan 0.000 0.436 206 L N 1.730 123.041 121.223 0.148 0.000 2.093 206 L HA -0.092 4.248 4.340 0.001 0.000 0.208 206 L C 2.115 179.047 176.870 0.102 0.000 1.085 206 L CA 1.699 56.633 54.840 0.157 0.000 0.755 206 L CB -0.289 41.921 42.059 0.252 0.000 0.904 206 L HN 0.036 nan 8.230 nan 0.000 0.435 207 E N -0.507 119.750 120.200 0.095 0.000 2.118 207 E HA -0.237 4.114 4.350 0.001 0.000 0.195 207 E C 2.105 178.728 176.600 0.039 0.000 0.992 207 E CA 1.458 57.895 56.400 0.062 0.000 0.804 207 E CB -0.322 29.410 29.700 0.053 0.000 0.741 207 E HN 0.423 nan 8.360 nan 0.000 0.458 208 L N 0.796 122.037 121.223 0.031 0.000 2.049 208 L HA -0.106 4.234 4.340 0.001 0.000 0.203 208 L C 2.501 179.382 176.870 0.019 0.000 1.074 208 L CA 2.351 57.200 54.840 0.015 0.000 0.749 208 L CB -0.896 41.161 42.059 -0.002 0.000 0.907 208 L HN 0.161 nan 8.230 nan 0.000 0.439 209 T N -3.168 111.404 114.554 0.029 0.000 2.937 209 T HA -0.045 4.305 4.350 0.001 0.000 0.260 209 T C 1.024 175.741 174.700 0.030 0.000 1.051 209 T CA 0.693 62.810 62.100 0.028 0.000 1.141 209 T CB -0.179 68.712 68.868 0.038 0.000 0.879 209 T HN 0.460 nan 8.240 nan 0.000 0.459 210 Q N 1.112 120.935 119.800 0.039 0.000 3.230 210 Q HA 0.242 4.583 4.340 0.001 0.000 0.303 210 Q C -2.217 173.803 176.000 0.034 0.000 0.884 210 Q CA -1.806 54.017 55.803 0.033 0.000 0.859 210 Q CB 2.020 30.778 28.738 0.033 0.000 1.432 210 Q HN 0.308 nan 8.270 nan 0.000 0.403 211 P HA -0.224 nan 4.420 nan 0.000 0.217 211 P C 0.655 177.970 177.300 0.024 0.000 1.148 211 P CA 1.334 64.451 63.100 0.029 0.000 0.828 211 P CB 0.446 32.159 31.700 0.021 0.000 0.783 212 E N -0.092 120.119 120.200 0.018 0.000 2.153 212 E HA -0.168 4.182 4.350 0.001 0.000 0.194 212 E C 1.979 178.587 176.600 0.013 0.000 0.988 212 E CA 0.949 57.357 56.400 0.014 0.000 0.811 212 E CB -0.138 29.568 29.700 0.010 0.000 0.746 212 E HN 0.265 nan 8.360 nan 0.000 0.466 213 K N 0.423 120.831 120.400 0.014 0.000 2.076 213 K HA 0.012 4.332 4.320 0.001 0.000 0.204 213 K C 2.104 178.712 176.600 0.013 0.000 1.051 213 K CA 0.944 57.235 56.287 0.007 0.000 0.949 213 K CB -0.414 32.086 32.500 0.001 0.000 0.726 213 K HN 0.057 nan 8.250 nan 0.000 0.443 214 A N 1.795 124.635 122.820 0.035 0.000 1.940 214 A HA -0.177 4.143 4.320 0.001 0.000 0.219 214 A C 2.152 179.762 177.584 0.044 0.000 1.176 214 A CA 1.379 53.450 52.037 0.057 0.000 0.631 214 A CB -0.430 18.617 19.000 0.078 0.000 0.814 214 A HN 0.269 nan 8.150 nan 0.000 0.446 215 R N -0.659 119.860 120.500 0.031 0.000 2.237 215 R HA -0.057 4.283 4.340 0.001 0.000 0.219 215 R C 1.707 178.020 176.300 0.021 0.000 1.080 215 R CA 1.046 57.161 56.100 0.025 0.000 0.995 215 R CB -0.071 30.240 30.300 0.019 0.000 0.875 215 R HN 0.519 nan 8.270 nan 0.000 0.462 216 Q N 0.068 119.877 119.800 0.016 0.000 2.425 216 Q HA 0.116 4.456 4.340 0.001 0.000 0.204 216 Q C 0.216 176.225 176.000 0.014 0.000 0.933 216 Q CA 0.542 56.351 55.803 0.011 0.000 0.939 216 Q CB 0.463 29.201 28.738 0.001 0.000 1.044 216 Q HN 0.330 nan 8.270 nan 0.000 0.513 217 L N 1.792 123.028 121.223 0.023 0.000 2.322 217 L HA 0.378 4.718 4.340 0.001 0.000 0.279 217 L C 0.084 176.985 176.870 0.052 0.000 1.036 217 L CA -0.642 54.218 54.840 0.033 0.000 0.807 217 L CB 1.292 43.373 42.059 0.037 0.000 1.226 217 L HN -0.075 nan 8.230 nan 0.000 0.433 218 K N 1.217 121.652 120.400 0.060 0.000 2.385 218 K HA 0.708 5.028 4.320 0.001 0.000 0.248 218 K C -1.358 175.298 176.600 0.094 0.000 0.955 218 K CA -0.898 55.429 56.287 0.067 0.000 0.816 218 K CB 2.320 34.851 32.500 0.053 0.000 1.250 218 K HN 0.211 nan 8.250 nan 0.000 0.434 219 V N 3.704 123.673 119.914 0.092 0.000 2.407 219 V HA 0.178 4.298 4.120 0.001 0.000 0.278 219 V C 0.923 177.082 176.094 0.108 0.000 1.037 219 V CA -0.506 61.863 62.300 0.116 0.000 0.900 219 V CB 0.808 32.682 31.823 0.086 0.000 0.983 219 V HN 0.895 nan 8.190 nan 0.000 0.459 220 I N 0.923 121.588 120.570 0.158 0.000 4.057 220 I HA 0.463 4.633 4.170 0.001 0.000 0.334 220 I C 0.058 176.327 176.117 0.254 0.000 1.308 220 I CA -0.008 61.390 61.300 0.163 0.000 1.125 220 I CB 0.443 38.534 38.000 0.152 0.000 1.034 220 I HN 0.587 nan 8.210 nan 0.000 0.401 221 W N 2.097 123.422 121.300 0.041 0.000 3.479 221 W HA 0.529 5.189 4.660 -0.000 0.000 0.304 221 W C -1.905 174.633 176.519 0.032 0.000 1.243 221 W CA -0.891 56.468 57.345 0.025 0.000 1.202 221 W CB 1.269 30.746 29.460 0.029 0.000 1.346 221 W HN -0.210 nan 8.180 nan 0.000 0.539 222 K N 3.876 123.774 120.400 -0.836 0.000 2.443 222 K HA 0.555 4.876 4.320 0.001 0.000 0.252 222 K C -0.154 175.583 176.600 -1.438 0.000 0.933 222 K CA -0.444 55.326 56.287 -0.861 0.000 0.792 222 K CB 1.855 34.048 32.500 -0.511 0.000 1.185 222 K HN 0.517 nan 8.250 nan 0.000 0.425 223 S N 3.182 118.186 115.700 -1.159 0.000 2.655 223 S HA 0.524 4.995 4.470 0.001 0.000 0.265 223 S C -2.415 171.989 174.600 -0.327 0.000 1.240 223 S CA -0.989 56.682 58.200 -0.882 0.000 0.986 223 S CB 0.744 63.756 63.200 -0.313 0.000 0.985 223 S HN 0.406 nan 8.310 nan 0.000 0.562 224 P HA 0.241 nan 4.420 nan 0.000 0.272 224 P C -0.401 176.864 177.300 -0.058 0.000 1.240 224 P CA -0.693 62.336 63.100 -0.117 0.000 0.791 224 P CB 0.163 31.735 31.700 -0.213 0.000 0.978 225 L N 1.779 122.948 121.223 -0.091 0.000 2.525 225 L HA 0.106 4.446 4.340 0.001 0.000 0.278 225 L C -0.463 176.175 176.870 -0.387 0.000 1.218 225 L CA 0.810 55.361 54.840 -0.481 0.000 0.878 225 L CB -0.442 41.412 42.059 -0.342 0.000 1.127 225 L HN 0.174 nan 8.230 nan 0.000 0.492 226 I N 6.651 126.872 120.570 -0.581 0.000 2.441 226 I HA 0.421 4.592 4.170 0.001 0.000 0.295 226 I C -2.041 173.891 176.117 -0.309 0.000 0.994 226 I CA -2.095 58.945 61.300 -0.434 0.000 1.144 226 I CB 1.626 39.202 38.000 -0.707 0.000 1.314 226 I HN 0.559 nan 8.210 nan 0.000 0.445 227 P HA 0.082 nan 4.420 nan 0.000 0.272 227 P C 0.072 177.428 177.300 0.094 0.000 1.240 227 P CA -0.152 62.925 63.100 -0.038 0.000 0.791 227 P CB 0.431 32.114 31.700 -0.029 0.000 0.978 228 G N 1.064 109.908 108.800 0.073 0.000 2.554 228 G HA2 0.035 3.996 3.960 0.001 0.000 0.238 228 G HA3 0.035 3.996 3.960 0.001 0.000 0.238 228 G C -0.352 174.609 174.900 0.101 0.000 1.259 228 G CA -0.289 44.876 45.100 0.108 0.000 0.843 228 G HN 0.394 nan 8.290 nan 0.000 0.582 229 D N 1.963 122.447 120.400 0.139 0.000 2.455 229 D HA 0.188 4.828 4.640 0.001 0.000 0.241 229 D C -1.680 174.653 176.300 0.056 0.000 1.138 229 D CA -0.300 53.781 54.000 0.135 0.000 0.877 229 D CB 1.381 42.374 40.800 0.322 0.000 1.187 229 D HN 0.150 nan 8.370 nan 0.000 0.451 230 P HA 0.249 nan 4.420 nan 0.000 0.281 230 P C -0.763 176.464 177.300 -0.122 0.000 1.264 230 P CA -0.759 62.278 63.100 -0.106 0.000 0.824 230 P CB 1.193 32.822 31.700 -0.118 0.000 1.092 231 L N 1.315 122.310 121.223 -0.381 0.000 2.309 231 L HA 0.491 4.832 4.340 0.001 0.000 0.282 231 L C 0.165 176.714 176.870 -0.535 0.000 1.036 231 L CA -0.725 53.813 54.840 -0.502 0.000 0.806 231 L CB 1.327 42.785 42.059 -1.001 0.000 1.220 231 L HN 0.158 nan 8.230 nan 0.000 0.429 232 V N 2.244 122.032 119.914 -0.209 0.000 2.656 232 V HA 0.531 4.652 4.120 0.001 0.000 0.307 232 V C -0.838 175.295 176.094 0.065 0.000 1.051 232 V CA -0.673 61.590 62.300 -0.061 0.000 0.893 232 V CB 2.142 34.052 31.823 0.145 0.000 0.999 232 V HN 0.853 nan 8.190 nan 0.000 0.426 233 W N 3.485 124.850 121.300 0.108 0.000 2.719 233 W HA 0.786 5.446 4.660 0.000 0.000 0.352 233 W C -0.122 176.337 176.519 -0.101 0.000 1.085 233 W CA -2.083 55.227 57.345 -0.058 0.000 1.187 233 W CB 0.488 29.858 29.460 -0.149 0.000 1.417 233 W HN 0.698 nan 8.180 nan 0.000 0.557 234 R N 2.002 122.584 120.500 0.137 0.000 2.442 234 R HA 0.136 4.477 4.340 0.001 0.000 0.291 234 R C 0.777 177.120 176.300 0.072 0.000 1.069 234 R CA 0.002 56.076 56.100 -0.044 0.000 1.022 234 R CB 0.399 30.580 30.300 -0.199 0.000 0.976 234 R HN 0.631 nan 8.270 nan 0.000 0.443 235 N N 2.312 121.105 118.700 0.156 0.000 2.515 235 N HA -0.191 4.549 4.740 0.001 0.000 0.185 235 N C 0.093 175.607 175.510 0.006 0.000 1.109 235 N CA 0.714 53.837 53.050 0.121 0.000 0.903 235 N CB -0.193 38.397 38.487 0.171 0.000 0.969 235 N HN 0.812 nan 8.380 nan 0.000 0.450 236 N N -0.116 118.611 118.700 0.045 0.000 2.270 236 N HA 0.035 4.775 4.740 0.001 0.000 0.198 236 N C 0.028 175.465 175.510 -0.121 0.000 1.117 236 N CA -0.456 52.569 53.050 -0.043 0.000 0.845 236 N CB -0.293 38.174 38.487 -0.033 0.000 0.980 236 N HN 0.105 nan 8.380 nan 0.000 0.486 237 L N 2.195 123.293 121.223 -0.209 0.000 2.506 237 L HA 0.046 4.386 4.340 0.001 0.000 0.281 237 L C 0.736 177.419 176.870 -0.311 0.000 1.228 237 L CA 0.005 54.665 54.840 -0.300 0.000 0.850 237 L CB 0.479 42.255 42.059 -0.471 0.000 1.110 237 L HN 0.355 nan 8.230 nan 0.000 0.496 238 S N 1.631 117.173 115.700 -0.263 0.000 2.579 238 S HA 0.061 4.531 4.470 0.001 0.000 0.275 238 S C 0.825 175.274 174.600 -0.252 0.000 1.345 238 S CA -0.388 57.687 58.200 -0.210 0.000 1.031 238 S CB 0.473 63.581 63.200 -0.153 0.000 0.892 238 S HN 0.645 nan 8.310 nan 0.000 0.529 239 D N 1.099 121.389 120.400 -0.184 0.000 2.116 239 D HA -0.174 4.466 4.640 0.001 0.000 0.193 239 D C 1.731 177.948 176.300 -0.138 0.000 0.998 239 D CA 1.872 55.773 54.000 -0.164 0.000 0.836 239 D CB -0.419 40.326 40.800 -0.093 0.000 0.951 239 D HN 0.889 nan 8.370 nan 0.000 0.449 240 E N 0.376 120.524 120.200 -0.086 0.000 2.058 240 E HA -0.226 4.124 4.350 0.001 0.000 0.194 240 E C 2.006 178.606 176.600 -0.000 0.000 0.997 240 E CA 1.061 57.449 56.400 -0.021 0.000 0.801 240 E CB 0.080 29.794 29.700 0.023 0.000 0.746 240 E HN 0.350 nan 8.360 nan 0.000 0.450 241 Q N 0.181 119.931 119.800 -0.083 0.000 2.046 241 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 241 Q C 2.242 178.116 176.000 -0.209 0.000 0.975 241 Q CA 1.442 57.170 55.803 -0.125 0.000 0.836 241 Q CB -0.017 28.515 28.738 -0.344 0.000 0.896 241 Q HN 0.156 nan 8.270 nan 0.000 0.428 242 K N 0.431 120.557 120.400 -0.455 0.000 2.032 242 K HA -0.136 4.184 4.320 0.001 0.000 0.209 242 K C 1.822 178.293 176.600 -0.215 0.000 1.048 242 K CA 1.341 57.168 56.287 -0.766 0.000 0.927 242 K CB -0.082 31.785 32.500 -1.056 0.000 0.712 242 K HN 0.179 nan 8.250 nan 0.000 0.441 243 N N 0.971 119.615 118.700 -0.093 0.000 2.142 243 N HA -0.114 4.626 4.740 0.001 0.000 0.186 243 N C 1.523 177.088 175.510 0.092 0.000 1.023 243 N CA 1.151 54.226 53.050 0.043 0.000 0.852 243 N CB -0.032 38.476 38.487 0.035 0.000 0.998 243 N HN 0.187 nan 8.380 nan 0.000 0.424 244 K N 0.195 120.647 120.400 0.086 0.000 2.097 244 K HA -0.014 4.307 4.320 0.001 0.000 0.205 244 K C 1.680 178.386 176.600 0.178 0.000 1.050 244 K CA 0.600 56.959 56.287 0.119 0.000 0.938 244 K CB -0.005 32.558 32.500 0.105 0.000 0.718 244 K HN -0.015 nan 8.250 nan 0.000 0.442 245 L N 0.985 122.317 121.223 0.182 0.000 2.056 245 L HA -0.112 4.228 4.340 0.001 0.000 0.207 245 L C 2.189 179.249 176.870 0.317 0.000 1.078 245 L CA 1.558 56.568 54.840 0.284 0.000 0.749 245 L CB -0.618 41.566 42.059 0.207 0.000 0.901 245 L HN 0.074 nan 8.230 nan 0.000 0.433 246 R N -0.365 120.240 120.500 0.175 0.000 2.083 246 R HA -0.174 4.166 4.340 0.001 0.000 0.237 246 R C 1.936 178.278 176.300 0.070 0.000 1.137 246 R CA 1.581 57.714 56.100 0.055 0.000 0.951 246 R CB -0.387 30.088 30.300 0.292 0.000 0.851 246 R HN 0.380 nan 8.270 nan 0.000 0.434 247 D N 0.039 120.558 120.400 0.199 0.000 2.123 247 D HA -0.200 4.440 4.640 0.001 0.000 0.196 247 D C 1.567 177.986 176.300 0.197 0.000 0.992 247 D CA 1.092 55.222 54.000 0.216 0.000 0.833 247 D CB -0.328 40.579 40.800 0.178 0.000 0.954 247 D HN 0.108 nan 8.370 nan 0.000 0.455 248 F N 0.541 120.521 119.950 0.051 0.000 2.075 248 F HA -0.177 4.350 4.527 0.000 0.000 0.297 248 F C 2.102 177.881 175.800 -0.035 0.000 1.113 248 F CA 1.279 59.262 58.000 -0.028 0.000 1.218 248 F CB -0.560 38.329 39.000 -0.184 0.000 0.984 248 F HN -0.166 nan 8.300 nan 0.000 0.472 249 F N -0.501 119.342 119.950 -0.179 0.000 2.134 249 F HA -0.178 4.349 4.527 0.000 0.000 0.299 249 F C 2.116 177.901 175.800 -0.026 0.000 1.097 249 F CA 1.470 59.265 58.000 -0.341 0.000 1.264 249 F CB -0.908 37.809 39.000 -0.471 0.000 1.001 249 F HN -0.063 nan 8.300 nan 0.000 0.479 250 F N 0.228 120.364 119.950 0.309 0.000 2.367 250 F HA -0.026 4.501 4.527 0.001 0.000 0.298 250 F C 1.912 177.812 175.800 0.167 0.000 1.094 250 F CA 0.813 58.958 58.000 0.242 0.000 1.409 250 F CB -1.094 38.029 39.000 0.204 0.000 1.064 250 F HN -0.088 nan 8.300 nan 0.000 0.528 251 K N -1.346 119.212 120.400 0.263 0.000 2.393 251 K HA -0.039 4.281 4.320 0.001 0.000 0.193 251 K C 0.071 176.726 176.600 0.091 0.000 1.026 251 K CA -0.067 56.311 56.287 0.152 0.000 1.064 251 K CB -0.085 32.488 32.500 0.121 0.000 0.833 251 K HN 0.057 nan 8.250 nan 0.000 0.521 252 Y N 1.205 121.455 120.300 -0.083 0.000 2.497 252 Y HA 0.191 4.741 4.550 0.000 0.000 0.334 252 Y C 1.237 177.142 175.900 0.007 0.000 1.199 252 Y CA 1.135 59.160 58.100 -0.125 0.000 1.425 252 Y CB 0.942 39.278 38.460 -0.206 0.000 1.291 252 Y HN 0.353 nan 8.280 nan 0.000 0.562 253 G N 2.625 111.111 108.800 -0.522 0.000 2.141 253 G HA2 -0.174 3.787 3.960 0.001 0.000 0.164 253 G HA3 -0.174 3.787 3.960 0.001 0.000 0.164 253 G C 0.675 175.446 174.900 -0.216 0.000 1.009 253 G CA 0.145 45.045 45.100 -0.334 0.000 0.677 253 G HN 1.167 nan 8.290 nan 0.000 0.508 254 A N -0.428 122.261 122.820 -0.220 0.000 2.119 254 A HA 0.467 4.788 4.320 0.001 0.000 0.216 254 A C 1.192 178.713 177.584 -0.104 0.000 1.152 254 A CA 1.887 53.853 52.037 -0.118 0.000 0.708 254 A CB -0.182 18.768 19.000 -0.083 0.000 0.805 254 A HN 1.475 nan 8.150 nan 0.000 0.460 255 N N -3.596 115.023 118.700 -0.135 0.000 3.204 255 N HA 0.554 5.294 4.740 0.001 0.000 0.285 255 N C 0.557 176.008 175.510 -0.098 0.000 1.536 255 N CA -0.007 52.987 53.050 -0.093 0.000 0.832 255 N CB 0.567 39.011 38.487 -0.071 0.000 1.645 255 N HN -0.037 nan 8.380 nan 0.000 0.586 256 A N -0.292 122.488 122.820 -0.066 0.000 1.883 256 A HA -0.205 4.115 4.320 0.001 0.000 0.217 256 A C 1.723 179.272 177.584 -0.058 0.000 1.186 256 A CA 1.869 53.872 52.037 -0.057 0.000 0.624 256 A CB -1.062 17.915 19.000 -0.038 0.000 0.822 256 A HN 0.802 nan 8.150 nan 0.000 0.444 257 E N 0.133 120.303 120.200 -0.050 0.000 2.070 257 E HA -0.271 4.079 4.350 0.001 0.000 0.197 257 E C 2.106 178.681 176.600 -0.042 0.000 1.004 257 E CA 2.014 58.396 56.400 -0.029 0.000 0.805 257 E CB -0.298 29.396 29.700 -0.010 0.000 0.744 257 E HN 0.791 nan 8.360 nan 0.000 0.451 258 Q N -0.086 119.632 119.800 -0.137 0.000 2.123 258 Q HA -0.083 4.257 4.340 0.001 0.000 0.199 258 Q C 2.320 178.197 176.000 -0.205 0.000 0.966 258 Q CA 1.124 56.743 55.803 -0.307 0.000 0.845 258 Q CB -0.014 28.228 28.738 -0.827 0.000 0.907 258 Q HN 0.184 nan 8.270 nan 0.000 0.439 259 K N 0.961 121.262 120.400 -0.164 0.000 2.097 259 K HA -0.174 4.147 4.320 0.001 0.000 0.206 259 K C 2.053 178.609 176.600 -0.073 0.000 1.049 259 K CA 1.096 57.318 56.287 -0.108 0.000 0.933 259 K CB -0.048 32.397 32.500 -0.092 0.000 0.717 259 K HN 0.042 nan 8.250 nan 0.000 0.442 260 K N 1.077 121.443 120.400 -0.058 0.000 2.025 260 K HA -0.122 4.199 4.320 0.001 0.000 0.207 260 K C 1.970 178.537 176.600 -0.055 0.000 1.049 260 K CA 1.106 57.362 56.287 -0.052 0.000 0.933 260 K CB 0.020 32.498 32.500 -0.036 0.000 0.714 260 K HN -0.088 nan 8.250 nan 0.000 0.438 261 V N 2.007 121.919 119.914 -0.003 0.000 2.282 261 V HA -0.296 3.824 4.120 0.001 0.000 0.249 261 V C 2.407 178.440 176.094 -0.102 0.000 1.057 261 V CA 1.817 64.125 62.300 0.014 0.000 1.032 261 V CB -0.405 31.562 31.823 0.241 0.000 0.645 261 V HN 0.332 nan 8.190 nan 0.000 0.447 262 L N -0.135 121.070 121.223 -0.030 0.000 2.017 262 L HA -0.189 4.151 4.340 0.001 0.000 0.208 262 L C 2.727 179.468 176.870 -0.216 0.000 1.073 262 L CA 1.739 56.512 54.840 -0.113 0.000 0.745 262 L CB -0.797 41.239 42.059 -0.039 0.000 0.894 262 L HN 0.366 nan 8.230 nan 0.000 0.432 263 A N -0.281 122.444 122.820 -0.158 0.000 1.908 263 A HA -0.245 4.075 4.320 0.001 0.000 0.218 263 A C 1.899 179.345 177.584 -0.230 0.000 1.181 263 A CA 2.089 54.028 52.037 -0.163 0.000 0.627 263 A CB -0.561 18.375 19.000 -0.107 0.000 0.818 263 A HN 0.389 nan 8.150 nan 0.000 0.445 264 D N -0.252 120.004 120.400 -0.240 0.000 2.219 264 D HA -0.046 4.595 4.640 0.001 0.000 0.205 264 D C 1.531 177.566 176.300 -0.441 0.000 0.970 264 D CA 0.742 54.581 54.000 -0.269 0.000 0.851 264 D CB -0.209 40.468 40.800 -0.206 0.000 0.943 264 D HN 0.453 nan 8.370 nan 0.000 0.488 265 L N 0.024 120.849 121.223 -0.663 0.000 2.599 265 L HA 0.053 4.394 4.340 0.001 0.000 0.230 265 L C 0.375 176.484 176.870 -1.268 0.000 1.141 265 L CA 0.236 54.372 54.840 -1.173 0.000 0.877 265 L CB -0.125 40.899 42.059 -1.725 0.000 1.009 265 L HN -0.042 nan 8.230 nan 0.000 0.447 266 Q N -2.002 117.376 119.800 -0.704 0.000 2.506 266 Q HA -0.204 4.136 4.340 0.001 0.000 0.268 266 Q C -0.959 174.868 176.000 -0.288 0.000 1.002 266 Q CA 0.630 56.164 55.803 -0.448 0.000 1.052 266 Q CB -1.461 27.061 28.738 -0.360 0.000 1.383 266 Q HN 0.399 nan 8.270 nan 0.000 0.537 267 W N -0.276 120.868 121.300 -0.260 0.000 2.719 267 W HA 0.409 5.070 4.660 0.002 0.000 0.352 267 W C 1.378 177.741 176.519 -0.260 0.000 1.085 267 W CA -0.378 56.791 57.345 -0.292 0.000 1.187 267 W CB 0.743 29.921 29.460 -0.470 0.000 1.417 267 W HN 0.037 nan 8.180 nan 0.000 0.557 268 S N -0.230 115.474 115.700 0.006 0.000 2.499 268 S HA 0.183 4.654 4.470 0.001 0.000 0.225 268 S C 0.220 174.747 174.600 -0.122 0.000 1.050 268 S CA 0.336 58.501 58.200 -0.059 0.000 0.928 268 S CB 0.652 63.827 63.200 -0.041 0.000 0.803 268 S HN 0.521 nan 8.310 nan 0.000 0.506 269 K N -0.845 119.416 120.400 -0.231 0.000 2.735 269 K HA 0.502 4.822 4.320 0.001 0.000 0.295 269 K C -2.068 174.226 176.600 -0.509 0.000 1.052 269 K CA -0.978 55.136 56.287 -0.288 0.000 0.853 269 K CB 0.117 32.568 32.500 -0.081 0.000 1.535 269 K HN 0.055 nan 8.250 nan 0.000 0.383 270 F N 1.262 121.252 119.950 0.067 0.000 2.480 270 F HA 0.415 4.942 4.527 0.000 0.000 0.329 270 F C -0.004 175.892 175.800 0.160 0.000 1.091 270 F CA -0.430 57.609 58.000 0.065 0.000 0.972 270 F CB 2.270 41.385 39.000 0.190 0.000 1.150 270 F HN 0.588 nan 8.300 nan 0.000 0.467 271 Q N 1.548 121.513 119.800 0.275 0.000 2.458 271 Q HA 0.887 5.227 4.340 0.001 0.000 0.282 271 Q C -1.286 174.784 176.000 0.118 0.000 1.106 271 Q CA -1.540 54.345 55.803 0.137 0.000 0.814 271 Q CB 2.172 30.916 28.738 0.010 0.000 1.425 271 Q HN 0.740 nan 8.270 nan 0.000 0.437 272 A N 1.026 123.734 122.820 -0.186 0.000 2.462 272 A HA 0.529 4.849 4.320 0.001 0.000 0.243 272 A C -0.209 177.336 177.584 -0.064 0.000 1.076 272 A CA 0.186 52.111 52.037 -0.186 0.000 0.773 272 A CB 0.781 19.537 19.000 -0.406 0.000 1.010 272 A HN 0.650 nan 8.150 nan 0.000 0.493 273 S N -0.153 115.524 115.700 -0.039 0.000 2.705 273 S HA 0.709 5.179 4.470 0.001 0.000 0.280 273 S C -1.744 172.817 174.600 -0.066 0.000 1.174 273 S CA -0.023 58.134 58.200 -0.073 0.000 0.823 273 S CB 1.371 64.506 63.200 -0.108 0.000 1.162 273 S HN 1.051 nan 8.310 nan 0.000 0.487 274 D N -0.437 119.923 120.400 -0.067 0.000 2.759 274 D HA 0.406 5.046 4.640 0.001 0.000 0.321 274 D C -0.395 175.870 176.300 -0.059 0.000 1.267 274 D CA -0.494 53.476 54.000 -0.050 0.000 0.933 274 D CB -0.265 40.526 40.800 -0.016 0.000 1.431 274 D HN 0.255 nan 8.370 nan 0.000 0.504 275 D N -0.631 119.744 120.400 -0.043 0.000 2.263 275 D HA -0.091 4.550 4.640 0.001 0.000 0.208 275 D C 0.701 176.973 176.300 -0.045 0.000 0.971 275 D CA 0.884 54.856 54.000 -0.046 0.000 0.867 275 D CB -0.116 40.666 40.800 -0.030 0.000 0.929 275 D HN 0.357 nan 8.370 nan 0.000 0.492 276 D N 0.337 120.715 120.400 -0.037 0.000 2.350 276 D HA -0.124 4.516 4.640 0.001 0.000 0.216 276 D C 1.875 178.149 176.300 -0.044 0.000 0.968 276 D CA 0.223 54.201 54.000 -0.038 0.000 0.894 276 D CB -0.161 40.622 40.800 -0.029 0.000 0.909 276 D HN 0.383 nan 8.370 nan 0.000 0.520 277 Q N 0.326 120.096 119.800 -0.050 0.000 2.197 277 Q HA -0.160 4.181 4.340 0.001 0.000 0.207 277 Q C 1.771 177.740 176.000 -0.051 0.000 0.984 277 Q CA 1.001 56.773 55.803 -0.052 0.000 0.869 277 Q CB -0.068 28.634 28.738 -0.061 0.000 0.906 277 Q HN 0.330 nan 8.270 nan 0.000 0.426 278 L N 0.478 121.667 121.223 -0.056 0.000 2.552 278 L HA -0.054 4.286 4.340 0.001 0.000 0.227 278 L C 2.014 178.844 176.870 -0.067 0.000 1.146 278 L CA -0.109 54.695 54.840 -0.060 0.000 0.858 278 L CB -0.210 41.810 42.059 -0.065 0.000 0.969 278 L HN 0.293 nan 8.230 nan 0.000 0.451 279 L N 0.601 121.786 121.223 -0.064 0.000 1.990 279 L HA -0.165 4.175 4.340 0.001 0.000 0.213 279 L C -0.076 176.734 176.870 -0.101 0.000 1.072 279 L CA 1.586 56.382 54.840 -0.075 0.000 0.755 279 L CB -2.001 40.022 42.059 -0.060 0.000 0.889 279 L HN 0.280 nan 8.230 nan 0.000 0.432 280 P HA -0.123 nan 4.420 nan 0.000 0.221 280 P C 1.786 179.007 177.300 -0.131 0.000 1.150 280 P CA 1.176 64.208 63.100 -0.113 0.000 0.800 280 P CB -0.023 31.637 31.700 -0.066 0.000 0.787 281 I N 0.026 120.539 120.570 -0.095 0.000 2.233 281 I HA -0.110 4.060 4.170 0.001 0.000 0.243 281 I C 2.476 178.525 176.117 -0.114 0.000 1.093 281 I CA 1.226 62.479 61.300 -0.078 0.000 1.380 281 I CB -1.253 36.722 38.000 -0.041 0.000 1.067 281 I HN -0.009 nan 8.210 nan 0.000 0.413 282 R N 0.407 120.835 120.500 -0.120 0.000 2.105 282 R HA -0.221 4.119 4.340 0.001 0.000 0.239 282 R C 2.243 178.411 176.300 -0.221 0.000 1.135 282 R CA 1.410 57.430 56.100 -0.134 0.000 0.967 282 R CB -0.385 29.849 30.300 -0.110 0.000 0.861 282 R HN 0.481 nan 8.270 nan 0.000 0.442 283 Q N 0.712 120.330 119.800 -0.304 0.000 2.050 283 Q HA -0.191 4.149 4.340 0.001 0.000 0.202 283 Q C 2.115 177.614 176.000 -0.836 0.000 0.980 283 Q CA 1.368 56.828 55.803 -0.571 0.000 0.840 283 Q CB -0.046 28.338 28.738 -0.590 0.000 0.898 283 Q HN 0.207 nan 8.270 nan 0.000 0.424 284 L N 1.204 122.089 121.223 -0.563 0.000 2.046 284 L HA -0.192 4.148 4.340 0.001 0.000 0.208 284 L C 2.210 178.895 176.870 -0.309 0.000 1.077 284 L CA 2.347 56.913 54.840 -0.457 0.000 0.747 284 L CB -0.625 41.315 42.059 -0.198 0.000 0.896 284 L HN 0.280 nan 8.230 nan 0.000 0.432 285 E N -0.355 119.733 120.200 -0.187 0.000 2.085 285 E HA -0.237 4.113 4.350 0.001 0.000 0.194 285 E C 2.091 178.646 176.600 -0.075 0.000 0.994 285 E CA 1.957 58.307 56.400 -0.082 0.000 0.801 285 E CB -0.459 29.210 29.700 -0.051 0.000 0.743 285 E HN 0.582 nan 8.360 nan 0.000 0.453 286 L N -0.563 120.581 121.223 -0.131 0.000 2.109 286 L HA -0.064 4.276 4.340 0.001 0.000 0.207 286 L C 2.141 179.045 176.870 0.056 0.000 1.086 286 L CA 0.385 55.195 54.840 -0.051 0.000 0.760 286 L CB -0.378 41.635 42.059 -0.077 0.000 0.910 286 L HN 0.155 nan 8.230 nan 0.000 0.437 287 F N 0.817 120.654 119.950 -0.189 0.000 2.126 287 F HA -0.257 4.270 4.527 0.000 0.000 0.299 287 F C 2.600 178.308 175.800 -0.154 0.000 1.096 287 F CA 1.286 59.131 58.000 -0.259 0.000 1.255 287 F CB -0.885 37.728 39.000 -0.646 0.000 0.997 287 F HN 0.061 nan 8.300 nan 0.000 0.479 288 K N 0.286 120.700 120.400 0.022 0.000 2.002 288 K HA -0.216 4.105 4.320 0.001 0.000 0.209 288 K C 2.053 178.738 176.600 0.142 0.000 1.048 288 K CA 1.682 58.074 56.287 0.174 0.000 0.930 288 K CB -0.203 32.382 32.500 0.142 0.000 0.714 288 K HN 0.286 nan 8.250 nan 0.000 0.438 289 Q N 0.008 119.864 119.800 0.094 0.000 2.061 289 Q HA -0.186 4.154 4.340 0.001 0.000 0.204 289 Q C 2.337 178.384 176.000 0.078 0.000 0.984 289 Q CA 1.531 57.382 55.803 0.079 0.000 0.846 289 Q CB -0.163 28.608 28.738 0.055 0.000 0.902 289 Q HN 0.270 nan 8.270 nan 0.000 0.421 290 R N 0.074 120.627 120.500 0.088 0.000 2.073 290 R HA -0.132 4.209 4.340 0.001 0.000 0.234 290 R C 2.036 178.381 176.300 0.075 0.000 1.134 290 R CA 1.869 58.016 56.100 0.079 0.000 0.952 290 R CB -0.205 30.153 30.300 0.097 0.000 0.850 290 R HN 0.242 nan 8.270 nan 0.000 0.433 291 T N 1.074 115.692 114.554 0.107 0.000 2.777 291 T HA -0.100 4.251 4.350 0.001 0.000 0.266 291 T C 1.196 175.935 174.700 0.066 0.000 1.040 291 T CA 1.397 63.553 62.100 0.092 0.000 1.141 291 T CB -0.327 68.633 68.868 0.154 0.000 0.868 291 T HN 0.293 nan 8.240 nan 0.000 0.444 292 D N 0.882 121.330 120.400 0.079 0.000 2.123 292 D HA -0.072 4.568 4.640 0.001 0.000 0.196 292 D C 2.257 178.580 176.300 0.038 0.000 0.992 292 D CA 0.701 54.734 54.000 0.056 0.000 0.833 292 D CB -0.526 40.314 40.800 0.066 0.000 0.954 292 D HN 0.185 nan 8.370 nan 0.000 0.455 293 V N 1.264 121.203 119.914 0.041 0.000 2.307 293 V HA -0.222 3.899 4.120 0.001 0.000 0.245 293 V C 2.511 178.617 176.094 0.021 0.000 1.045 293 V CA 1.790 64.108 62.300 0.030 0.000 1.024 293 V CB -0.746 31.096 31.823 0.031 0.000 0.651 293 V HN 0.189 nan 8.190 nan 0.000 0.449 294 A N 0.335 123.169 122.820 0.023 0.000 1.933 294 A HA -0.222 4.099 4.320 0.001 0.000 0.218 294 A C 1.970 179.557 177.584 0.006 0.000 1.175 294 A CA 1.990 54.034 52.037 0.013 0.000 0.628 294 A CB -0.660 18.348 19.000 0.012 0.000 0.814 294 A HN 0.589 nan 8.150 nan 0.000 0.444 295 N N 0.546 119.250 118.700 0.006 0.000 2.453 295 N HA -0.081 4.659 4.740 0.001 0.000 0.183 295 N C 0.377 175.884 175.510 -0.004 0.000 1.041 295 N CA 0.419 53.468 53.050 -0.003 0.000 0.900 295 N CB -0.492 37.992 38.487 -0.004 0.000 0.961 295 N HN 0.445 nan 8.380 nan 0.000 0.443 296 N N 1.249 119.950 118.700 0.002 0.000 2.415 296 N HA 0.125 4.865 4.740 0.001 0.000 0.250 296 N C 0.359 175.867 175.510 -0.002 0.000 1.127 296 N CA -0.081 52.969 53.050 0.000 0.000 0.945 296 N CB 0.764 39.255 38.487 0.007 0.000 1.196 296 N HN 0.043 nan 8.380 nan 0.000 0.499 297 A N 3.795 126.611 122.820 -0.007 0.000 2.209 297 A HA -0.047 4.273 4.320 0.001 0.000 0.212 297 A C 1.443 179.024 177.584 -0.006 0.000 1.158 297 A CA 0.636 52.668 52.037 -0.008 0.000 0.742 297 A CB -0.302 18.692 19.000 -0.012 0.000 0.790 297 A HN 0.784 nan 8.150 nan 0.000 0.472 298 N N -0.519 118.179 118.700 -0.004 0.000 2.446 298 N HA 0.150 4.891 4.740 0.001 0.000 0.179 298 N C 0.055 175.565 175.510 -0.000 0.000 1.054 298 N CA 0.116 53.164 53.050 -0.002 0.000 0.905 298 N CB -0.076 38.410 38.487 -0.001 0.000 0.973 298 N HN 0.423 nan 8.380 nan 0.000 0.448 299 L N 0.843 122.067 121.223 0.001 0.000 2.397 299 L HA 0.288 4.628 4.340 0.001 0.000 0.271 299 L C 1.211 178.083 176.870 0.002 0.000 1.148 299 L CA -0.819 54.023 54.840 0.003 0.000 0.825 299 L CB 0.568 42.630 42.059 0.005 0.000 1.117 299 L HN 0.101 nan 8.230 nan 0.000 0.456 300 G N 0.890 109.691 108.800 0.002 0.000 2.606 300 G HA2 0.328 4.288 3.960 0.001 0.000 0.252 300 G HA3 0.328 4.288 3.960 0.001 0.000 0.252 300 G C 0.899 175.800 174.900 0.002 0.000 1.206 300 G CA 0.130 45.231 45.100 0.002 0.000 0.861 300 G HN 0.865 nan 8.290 nan 0.000 0.561 301 A N -0.161 122.659 122.820 0.001 0.000 1.883 301 A HA -0.103 4.218 4.320 0.001 0.000 0.217 301 A C 2.088 179.674 177.584 0.003 0.000 1.186 301 A CA 2.185 54.223 52.037 0.002 0.000 0.624 301 A CB -0.512 18.488 19.000 0.001 0.000 0.822 301 A HN 0.777 nan 8.150 nan 0.000 0.444 302 E N -0.609 119.593 120.200 0.003 0.000 2.076 302 E HA -0.176 4.174 4.350 0.001 0.000 0.190 302 E C 2.024 178.627 176.600 0.005 0.000 0.979 302 E CA 0.985 57.387 56.400 0.004 0.000 0.807 302 E CB -0.160 29.542 29.700 0.003 0.000 0.761 302 E HN 0.726 nan 8.360 nan 0.000 0.454 303 E N 0.840 121.043 120.200 0.005 0.000 2.058 303 E HA -0.278 4.073 4.350 0.001 0.000 0.194 303 E C 2.079 178.684 176.600 0.007 0.000 0.997 303 E CA 1.410 57.814 56.400 0.006 0.000 0.801 303 E CB -0.013 29.691 29.700 0.006 0.000 0.746 303 E HN 0.085 nan 8.360 nan 0.000 0.450 304 K N -0.007 120.398 120.400 0.007 0.000 2.026 304 K HA -0.135 4.185 4.320 0.001 0.000 0.208 304 K C 2.073 178.678 176.600 0.009 0.000 1.048 304 K CA 1.190 57.483 56.287 0.008 0.000 0.929 304 K CB -0.208 32.296 32.500 0.007 0.000 0.713 304 K HN 0.152 nan 8.250 nan 0.000 0.439 305 A N 1.060 123.884 122.820 0.007 0.000 1.933 305 A HA -0.116 4.204 4.320 0.001 0.000 0.218 305 A C 2.316 179.905 177.584 0.009 0.000 1.175 305 A CA 1.916 53.958 52.037 0.008 0.000 0.628 305 A CB -0.790 18.213 19.000 0.006 0.000 0.814 305 A HN 0.511 nan 8.150 nan 0.000 0.444 306 A N -0.231 122.594 122.820 0.008 0.000 1.873 306 A HA -0.145 4.175 4.320 0.001 0.000 0.215 306 A C 2.121 179.712 177.584 0.011 0.000 1.186 306 A CA 1.847 53.889 52.037 0.008 0.000 0.616 306 A CB -0.436 18.569 19.000 0.007 0.000 0.823 306 A HN 0.527 nan 8.150 nan 0.000 0.442 307 K N -0.352 120.055 120.400 0.012 0.000 2.026 307 K HA -0.028 4.293 4.320 0.001 0.000 0.208 307 K C 1.860 178.471 176.600 0.018 0.000 1.048 307 K CA 1.453 57.749 56.287 0.015 0.000 0.929 307 K CB -0.386 32.124 32.500 0.016 0.000 0.713 307 K HN 0.453 nan 8.250 nan 0.000 0.439 308 L N 1.130 122.363 121.223 0.018 0.000 2.083 308 L HA -0.183 4.158 4.340 0.001 0.000 0.209 308 L C 2.600 179.481 176.870 0.020 0.000 1.083 308 L CA 1.178 56.031 54.840 0.021 0.000 0.752 308 L CB -0.402 41.669 42.059 0.019 0.000 0.899 308 L HN 0.199 nan 8.230 nan 0.000 0.433 309 K N 0.663 121.072 120.400 0.016 0.000 2.032 309 K HA -0.224 4.096 4.320 0.001 0.000 0.209 309 K C 2.168 178.777 176.600 0.015 0.000 1.048 309 K CA 1.521 57.816 56.287 0.014 0.000 0.927 309 K CB -0.122 32.384 32.500 0.011 0.000 0.712 309 K HN 0.252 nan 8.250 nan 0.000 0.441 310 A N 1.519 124.347 122.820 0.014 0.000 1.865 310 A HA -0.162 4.159 4.320 0.001 0.000 0.217 310 A C 2.196 179.789 177.584 0.015 0.000 1.191 310 A CA 1.611 53.655 52.037 0.012 0.000 0.623 310 A CB -0.750 18.257 19.000 0.011 0.000 0.826 310 A HN 0.352 nan 8.150 nan 0.000 0.444 311 L N -0.529 120.706 121.223 0.020 0.000 2.046 311 L HA -0.198 4.142 4.340 0.001 0.000 0.208 311 L C 2.058 178.947 176.870 0.032 0.000 1.077 311 L CA 1.461 56.317 54.840 0.026 0.000 0.747 311 L CB -0.664 41.417 42.059 0.035 0.000 0.896 311 L HN 0.320 nan 8.230 nan 0.000 0.432 312 D N -0.135 120.285 120.400 0.033 0.000 2.178 312 D HA -0.168 4.473 4.640 0.001 0.000 0.202 312 D C 2.095 178.412 176.300 0.028 0.000 0.974 312 D CA 0.983 55.005 54.000 0.037 0.000 0.841 312 D CB 0.002 40.821 40.800 0.032 0.000 0.953 312 D HN 0.403 nan 8.370 nan 0.000 0.478 313 E N 0.673 120.884 120.200 0.019 0.000 2.077 313 E HA -0.144 4.207 4.350 0.001 0.000 0.193 313 E C 1.989 178.595 176.600 0.009 0.000 0.989 313 E CA 0.712 57.120 56.400 0.013 0.000 0.800 313 E CB 0.046 29.752 29.700 0.009 0.000 0.746 313 E HN 0.371 nan 8.360 nan 0.000 0.452 314 E N 0.573 120.777 120.200 0.007 0.000 2.085 314 E HA -0.194 4.156 4.350 0.001 0.000 0.194 314 E C 2.219 178.816 176.600 -0.005 0.000 0.994 314 E CA 0.719 57.118 56.400 -0.002 0.000 0.801 314 E CB -0.058 29.639 29.700 -0.005 0.000 0.743 314 E HN 0.237 nan 8.360 nan 0.000 0.453 315 L N 0.447 121.675 121.223 0.009 0.000 2.046 315 L HA -0.194 4.147 4.340 0.001 0.000 0.208 315 L C 2.538 179.418 176.870 0.017 0.000 1.077 315 L CA 0.971 55.820 54.840 0.015 0.000 0.747 315 L CB -0.357 41.743 42.059 0.069 0.000 0.896 315 L HN 0.146 nan 8.230 nan 0.000 0.432 316 A N -0.178 122.655 122.820 0.022 0.000 1.865 316 A HA -0.239 4.082 4.320 0.001 0.000 0.217 316 A C 2.480 180.068 177.584 0.007 0.000 1.191 316 A CA 2.125 54.173 52.037 0.019 0.000 0.623 316 A CB -0.558 18.453 19.000 0.018 0.000 0.826 316 A HN 0.242 nan 8.150 nan 0.000 0.444 317 K N -0.986 119.414 120.400 0.001 0.000 2.063 317 K HA -0.118 4.202 4.320 0.001 0.000 0.208 317 K C 2.092 178.685 176.600 -0.012 0.000 1.048 317 K CA 1.396 57.681 56.287 -0.005 0.000 0.928 317 K CB -1.144 31.352 32.500 -0.007 0.000 0.713 317 K HN 0.548 nan 8.250 nan 0.000 0.442 318 L N 1.367 122.577 121.223 -0.021 0.000 2.056 318 L HA -0.073 4.267 4.340 0.001 0.000 0.207 318 L C 2.114 178.965 176.870 -0.031 0.000 1.078 318 L CA 1.925 56.743 54.840 -0.036 0.000 0.749 318 L CB -0.436 41.586 42.059 -0.062 0.000 0.901 318 L HN 0.313 nan 8.230 nan 0.000 0.433 319 E N -1.118 119.071 120.200 -0.018 0.000 2.208 319 E HA -0.199 4.151 4.350 0.001 0.000 0.193 319 E C 2.206 178.806 176.600 -0.001 0.000 0.988 319 E CA 0.948 57.344 56.400 -0.006 0.000 0.828 319 E CB -0.006 29.705 29.700 0.018 0.000 0.763 319 E HN 0.283 nan 8.360 nan 0.000 0.478 320 K N 1.369 121.769 120.400 -0.000 0.000 2.026 320 K HA -0.106 4.214 4.320 0.001 0.000 0.208 320 K C 1.266 177.863 176.600 -0.004 0.000 1.048 320 K CA 0.963 57.250 56.287 0.000 0.000 0.929 320 K CB -0.316 32.184 32.500 0.001 0.000 0.713 320 K HN 0.147 nan 8.250 nan 0.000 0.439 324 E N 0.477 120.676 120.200 -0.002 0.000 2.058 324 E HA -0.177 4.173 4.350 0.001 0.000 0.194 324 E C 2.154 178.753 176.600 -0.003 0.000 0.997 324 E CA 1.479 57.878 56.400 -0.002 0.000 0.801 324 E CB -0.117 29.582 29.700 -0.003 0.000 0.746 324 E HN 0.508 nan 8.360 nan 0.000 0.450 325 R N 0.961 121.458 120.500 -0.006 0.000 2.073 325 R HA -0.185 4.155 4.340 0.001 0.000 0.234 325 R C 2.228 178.524 176.300 -0.006 0.000 1.134 325 R CA 1.597 57.693 56.100 -0.008 0.000 0.952 325 R CB -0.089 30.204 30.300 -0.012 0.000 0.850 325 R HN 0.183 nan 8.270 nan 0.000 0.433 326 E N 0.212 120.409 120.200 -0.005 0.000 2.150 326 E HA -0.215 4.135 4.350 0.001 0.000 0.193 326 E C 1.794 178.394 176.600 -0.000 0.000 0.985 326 E CA 1.159 57.558 56.400 -0.002 0.000 0.814 326 E CB 0.138 29.838 29.700 0.001 0.000 0.752 326 E HN 0.480 nan 8.360 nan 0.000 0.466 327 Q N -0.066 119.734 119.800 0.000 0.000 2.311 327 Q HA -0.058 4.282 4.340 0.001 0.000 0.203 327 Q C 1.978 177.978 176.000 0.000 0.000 0.954 327 Q CA 0.659 56.463 55.803 0.001 0.000 0.885 327 Q CB 0.117 28.856 28.738 0.002 0.000 0.963 327 Q HN 0.062 nan 8.270 nan 0.000 0.471 328 K N 0.094 120.493 120.400 -0.001 0.000 2.155 328 K HA -0.061 4.259 4.320 0.001 0.000 0.203 328 K C 1.649 178.247 176.600 -0.002 0.000 1.052 328 K CA 1.166 57.452 56.287 -0.001 0.000 0.948 328 K CB 0.244 32.743 32.500 -0.002 0.000 0.728 328 K HN 0.084 nan 8.250 nan 0.000 0.448 329 T N 0.714 115.266 114.554 -0.003 0.000 2.867 329 T HA -0.055 4.295 4.350 0.001 0.000 0.268 329 T C 1.723 176.422 174.700 -0.002 0.000 1.057 329 T CA 1.035 63.133 62.100 -0.004 0.000 1.136 329 T CB -0.061 68.804 68.868 -0.005 0.000 0.874 329 T HN 0.323 nan 8.240 nan 0.000 0.466 330 A N 1.579 124.399 122.820 -0.000 0.000 1.841 330 A HA 0.454 4.774 4.320 0.001 0.000 0.214 330 A C 1.543 179.128 177.584 0.001 0.000 1.195 330 A CA 1.240 53.277 52.037 0.001 0.000 0.611 330 A CB -0.786 18.215 19.000 0.002 0.000 0.835 330 A HN 0.553 nan 8.150 nan 0.000 0.443 331 A N 0.000 122.820 122.820 0.001 0.000 2.254 331 A HA 0.000 4.320 4.320 0.001 0.000 0.244 331 A CA 0.000 52.038 52.037 0.001 0.000 0.836 331 A CB 0.000 19.001 19.000 0.001 0.000 0.831 331 A HN 0.000 nan 8.150 nan 0.000 0.486