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 1foe_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 Q N 2.262 122.059 119.800 -0.005 0.000 2.311 2 Q HA 0.593 4.933 4.340 -0.000 0.000 0.272 2 Q C -1.066 174.928 176.000 -0.010 0.000 1.012 2 Q CA 0.261 56.059 55.803 -0.007 0.000 0.891 2 Q CB 1.098 29.834 28.738 -0.005 0.000 1.201 2 Q HN 0.629 nan 8.270 nan 0.000 0.391 3 A N 4.988 127.798 122.820 -0.017 0.000 2.325 3 A HA 0.680 5.000 4.320 -0.000 0.000 0.333 3 A C -1.005 176.556 177.584 -0.037 0.000 1.155 3 A CA -0.687 51.335 52.037 -0.024 0.000 0.814 3 A CB 0.985 19.969 19.000 -0.027 0.000 1.206 3 A HN 0.707 nan 8.150 nan 0.000 0.482 4 I N 1.479 122.024 120.570 -0.042 0.000 2.498 4 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 4 I C -0.391 175.666 176.117 -0.099 0.000 1.032 4 I CA -0.649 60.614 61.300 -0.061 0.000 1.073 4 I CB 1.932 39.916 38.000 -0.027 0.000 1.251 4 I HN 0.778 nan 8.210 nan 0.000 0.426 5 K N 5.561 125.850 120.400 -0.185 0.000 2.307 5 K HA 0.466 4.786 4.320 -0.000 0.000 0.263 5 K C -1.347 175.059 176.600 -0.323 0.000 0.973 5 K CA -0.255 55.844 56.287 -0.314 0.000 0.846 5 K CB 1.370 33.642 32.500 -0.379 0.000 1.100 5 K HN 0.630 nan 8.250 nan 0.000 0.438 6 C N 5.228 124.386 119.300 -0.237 0.000 2.322 6 C HA 0.738 5.198 4.460 -0.000 0.000 0.324 6 C C -0.954 173.955 174.990 -0.135 0.000 1.284 6 C CA -0.507 58.407 59.018 -0.172 0.000 1.606 6 C CB 0.170 27.923 27.740 0.021 0.000 2.251 6 C HN 0.630 nan 8.230 nan 0.000 0.502 7 V N 7.449 127.238 119.914 -0.208 0.000 2.357 7 V HA 0.357 4.477 4.120 -0.000 0.000 0.284 7 V C -0.029 176.142 176.094 0.128 0.000 1.018 7 V CA -0.409 61.902 62.300 0.018 0.000 0.841 7 V CB 1.466 33.310 31.823 0.034 0.000 0.991 7 V HN 0.738 nan 8.190 nan 0.000 0.437 8 V N 6.625 126.637 119.914 0.163 0.000 2.432 8 V HA 0.492 4.612 4.120 -0.000 0.000 0.271 8 V C 0.269 176.396 176.094 0.055 0.000 1.046 8 V CA -0.183 62.170 62.300 0.089 0.000 0.945 8 V CB 1.196 33.055 31.823 0.060 0.000 0.992 8 V HN 0.751 nan 8.190 nan 0.000 0.471 9 V N 2.150 122.030 119.914 -0.056 0.000 3.158 9 V HA 1.162 5.282 4.120 -0.000 0.000 0.315 9 V C 0.092 175.775 176.094 -0.685 0.000 1.148 9 V CA -0.134 61.978 62.300 -0.313 0.000 1.042 9 V CB 1.598 33.251 31.823 -0.284 0.000 1.101 9 V HN 1.680 nan 8.190 nan 0.000 0.448 10 G N 0.360 108.246 108.800 -1.523 0.000 2.428 10 G HA2 0.175 4.135 3.960 -0.000 0.000 0.681 10 G HA3 0.175 4.135 3.960 -0.000 0.000 0.681 10 G C -1.165 173.446 174.900 -0.482 0.000 1.340 10 G CA -0.396 43.784 45.100 -1.534 0.000 0.915 10 G HN 1.173 nan 8.290 nan 0.000 0.645 11 D N -0.228 120.327 120.400 0.259 0.000 2.631 11 D HA 0.369 5.009 4.640 -0.000 0.000 0.225 11 D C 1.363 177.769 176.300 0.178 0.000 1.189 11 D CA 1.747 55.984 54.000 0.395 0.000 0.871 11 D CB 0.392 41.401 40.800 0.348 0.000 1.224 11 D HN 0.907 nan 8.370 nan 0.000 0.510 12 G N -0.310 108.595 108.800 0.175 0.000 2.539 12 G HA2 0.449 4.409 3.960 -0.000 0.000 0.258 12 G HA3 0.449 4.409 3.960 -0.000 0.000 0.258 12 G C 0.281 175.236 174.900 0.091 0.000 1.202 12 G CA 0.002 45.167 45.100 0.109 0.000 0.851 12 G HN 1.057 nan 8.290 nan 0.000 0.556 13 A N -0.111 122.748 122.820 0.064 0.000 2.930 13 A HA -0.129 4.191 4.320 -0.000 0.000 0.273 13 A C 1.169 178.789 177.584 0.061 0.000 1.435 13 A CA 0.930 53.001 52.037 0.057 0.000 0.780 13 A CB -1.708 17.330 19.000 0.063 0.000 1.034 13 A HN 1.317 nan 8.150 nan 0.000 0.562 14 V N -1.925 118.019 119.914 0.050 0.000 3.635 14 V HA 0.502 4.622 4.120 -0.000 0.000 0.266 14 V C 2.047 178.146 176.094 0.008 0.000 1.316 14 V CA 1.457 63.784 62.300 0.045 0.000 1.060 14 V CB 0.600 32.455 31.823 0.052 0.000 0.820 14 V HN 2.273 nan 8.190 nan 0.000 0.447 15 G N 0.291 109.093 108.800 0.002 0.000 2.192 15 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.193 15 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.193 15 G C 0.877 175.756 174.900 -0.036 0.000 0.999 15 G CA 0.393 45.488 45.100 -0.009 0.000 0.659 15 G HN 0.361 nan 8.290 nan 0.000 0.503 16 K N 0.096 120.469 120.400 -0.045 0.000 2.015 16 K HA -0.196 4.124 4.320 -0.000 0.000 0.220 16 K C 2.500 179.038 176.600 -0.103 0.000 1.055 16 K CA 2.315 58.562 56.287 -0.065 0.000 0.951 16 K CB -0.625 31.843 32.500 -0.052 0.000 0.725 16 K HN 0.370 nan 8.250 nan 0.000 0.449 17 T N 0.963 115.466 114.554 -0.084 0.000 2.684 17 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 17 T C 2.130 176.729 174.700 -0.168 0.000 1.036 17 T CA 1.411 63.437 62.100 -0.124 0.000 1.148 17 T CB -0.608 68.239 68.868 -0.034 0.000 0.863 17 T HN 0.405 nan 8.240 nan 0.000 0.436 18 C N 1.188 120.422 119.300 -0.110 0.000 2.413 18 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 18 C C 2.621 177.561 174.990 -0.084 0.000 1.228 18 C CA 0.748 59.702 59.018 -0.106 0.000 1.731 18 C CB -1.514 26.201 27.740 -0.042 0.000 2.042 18 C HN 0.642 nan 8.230 nan 0.000 0.468 19 L N 0.409 121.602 121.223 -0.050 0.000 1.997 19 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 19 L C 2.472 179.315 176.870 -0.045 0.000 1.074 19 L CA 2.248 57.080 54.840 -0.012 0.000 0.763 19 L CB -0.549 41.496 42.059 -0.023 0.000 0.890 19 L HN 0.441 nan 8.230 nan 0.000 0.434 20 L N -0.418 120.675 121.223 -0.217 0.000 2.131 20 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 20 L C 2.462 179.032 176.870 -0.501 0.000 1.092 20 L CA 1.320 55.870 54.840 -0.483 0.000 0.759 20 L CB -0.348 41.044 42.059 -1.112 0.000 0.903 20 L HN 0.357 nan 8.230 nan 0.000 0.435 21 I N -1.479 118.877 120.570 -0.357 0.000 2.193 21 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 21 I C 2.802 178.858 176.117 -0.101 0.000 1.084 21 I CA 1.170 62.384 61.300 -0.144 0.000 1.365 21 I CB -0.372 37.578 38.000 -0.083 0.000 1.064 21 I HN 0.183 nan 8.210 nan 0.000 0.410 22 S N 0.312 115.975 115.700 -0.061 0.000 2.368 22 S HA -0.305 4.165 4.470 -0.000 0.000 0.226 22 S C 2.107 176.721 174.600 0.024 0.000 1.044 22 S CA 1.988 60.201 58.200 0.021 0.000 1.062 22 S CB -0.515 62.757 63.200 0.120 0.000 0.931 22 S HN 0.450 nan 8.310 nan 0.000 0.440 23 Y N 2.453 122.689 120.300 -0.107 0.000 2.034 23 Y HA -0.178 4.372 4.550 -0.000 0.000 0.269 23 Y C 2.909 178.671 175.900 -0.230 0.000 1.125 23 Y CA 2.800 60.810 58.100 -0.151 0.000 1.097 23 Y CB -1.500 36.812 38.460 -0.247 0.000 0.978 23 Y HN 0.450 nan 8.280 nan 0.000 0.480 24 T N -3.561 110.619 114.554 -0.623 0.000 2.918 24 T HA -0.197 4.153 4.350 -0.000 0.000 0.271 24 T C 1.719 176.192 174.700 -0.379 0.000 1.104 24 T CA 1.844 63.470 62.100 -0.790 0.000 1.114 24 T CB -0.925 67.342 68.868 -1.001 0.000 0.855 24 T HN 0.458 nan 8.240 nan 0.000 0.518 25 T N 0.754 115.172 114.554 -0.227 0.000 3.023 25 T HA 0.170 4.520 4.350 -0.000 0.000 0.253 25 T C 0.458 175.105 174.700 -0.088 0.000 1.038 25 T CA -0.078 61.955 62.100 -0.111 0.000 0.962 25 T CB -0.557 68.277 68.868 -0.057 0.000 1.018 25 T HN 0.474 nan 8.240 nan 0.000 0.521 26 N N 1.359 119.991 118.700 -0.113 0.000 2.708 26 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 26 N C -0.413 175.097 175.510 -0.001 0.000 1.097 26 N CA 0.944 53.961 53.050 -0.056 0.000 0.710 26 N CB -1.462 36.988 38.487 -0.061 0.000 1.032 26 N HN 0.649 nan 8.380 nan 0.000 0.551 27 A N -0.075 122.756 122.820 0.018 0.000 2.530 27 A HA 0.459 4.779 4.320 -0.000 0.000 0.297 27 A C -0.472 177.168 177.584 0.094 0.000 1.059 27 A CA -0.767 51.306 52.037 0.060 0.000 0.782 27 A CB 0.557 19.577 19.000 0.033 0.000 1.301 27 A HN 0.145 nan 8.150 nan 0.000 0.394 28 F N 5.722 125.668 119.950 -0.007 0.000 2.607 28 F HA 0.322 4.849 4.527 -0.000 0.000 0.374 28 F C -0.524 175.273 175.800 -0.005 0.000 1.104 28 F CA -0.656 57.339 58.000 -0.008 0.000 1.296 28 F CB 0.731 39.728 39.000 -0.005 0.000 1.085 28 F HN 0.535 nan 8.300 nan 0.000 0.584 29 P HA 0.023 nan 4.420 nan 0.000 0.215 29 P C 0.719 177.760 177.300 -0.432 0.000 1.153 29 P CA 1.897 64.673 63.100 -0.539 0.000 0.853 29 P CB -0.116 31.228 31.700 -0.593 0.000 0.788 30 G N 0.003 108.368 108.800 -0.725 0.000 2.460 30 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.207 30 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.207 30 G C 0.665 175.594 174.900 0.048 0.000 1.170 30 G CA 0.188 45.274 45.100 -0.025 0.000 1.151 30 G HN 0.208 nan 8.290 nan 0.000 0.575 31 E N -0.752 119.509 120.200 0.100 0.000 2.107 31 E HA 0.024 4.374 4.350 -0.000 0.000 0.191 31 E C 0.515 177.180 176.600 0.109 0.000 0.982 31 E CA 0.989 57.459 56.400 0.117 0.000 0.809 31 E CB 0.190 29.958 29.700 0.114 0.000 0.756 31 E HN 0.343 nan 8.360 nan 0.000 0.459 32 Y N 1.284 121.560 120.300 -0.040 0.000 2.434 32 Y HA 0.293 4.843 4.550 -0.000 0.000 0.341 32 Y C -0.661 175.179 175.900 -0.100 0.000 0.965 32 Y CA -0.827 57.243 58.100 -0.049 0.000 1.205 32 Y CB 0.241 38.682 38.460 -0.033 0.000 1.121 32 Y HN -0.169 nan 8.280 nan 0.000 0.507 33 I N 9.661 129.855 120.570 -0.627 0.000 2.297 33 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 33 I C -2.001 173.666 176.117 -0.751 0.000 1.033 33 I CA -1.961 58.997 61.300 -0.571 0.000 1.253 33 I CB 0.742 38.535 38.000 -0.345 0.000 1.396 33 I HN 0.519 nan 8.210 nan 0.000 0.476 34 P HA 0.000 nan 4.420 nan 0.000 0.267 34 P C 0.553 177.728 177.300 -0.209 0.000 1.201 34 P CA 0.253 63.124 63.100 -0.382 0.000 0.775 34 P CB 0.645 32.274 31.700 -0.118 0.000 0.854 35 T N -0.184 114.315 114.554 -0.092 0.000 3.044 35 T HA 0.086 4.436 4.350 -0.000 0.000 0.255 35 T C 0.640 175.361 174.700 0.035 0.000 1.073 35 T CA 0.440 62.527 62.100 -0.021 0.000 1.125 35 T CB 0.224 69.103 68.868 0.018 0.000 0.908 35 T HN 0.100 nan 8.240 nan 0.000 0.480 36 V N 2.211 122.156 119.914 0.051 0.000 2.472 36 V HA 0.538 4.658 4.120 -0.000 0.000 0.290 36 V C -1.076 175.101 176.094 0.138 0.000 1.037 36 V CA -0.987 61.360 62.300 0.079 0.000 0.908 36 V CB 1.459 33.308 31.823 0.043 0.000 0.985 36 V HN 0.341 nan 8.190 nan 0.000 0.454 37 F N 4.143 124.091 119.950 -0.003 0.000 2.610 37 F HA 0.482 5.009 4.527 -0.000 0.000 0.355 37 F C 0.174 175.985 175.800 0.020 0.000 1.140 37 F CA -0.939 57.064 58.000 0.006 0.000 1.037 37 F CB 0.688 39.696 39.000 0.012 0.000 1.287 37 F HN 0.542 nan 8.300 nan 0.000 0.457 38 D N 3.613 123.729 120.400 -0.474 0.000 2.378 38 D HA -0.025 4.615 4.640 -0.000 0.000 0.238 38 D C -0.086 175.876 176.300 -0.562 0.000 1.180 38 D CA 0.263 54.025 54.000 -0.397 0.000 0.895 38 D CB 0.663 41.305 40.800 -0.263 0.000 1.192 38 D HN 0.431 nan 8.370 nan 0.000 0.438 39 N N 0.924 119.449 118.700 -0.293 0.000 2.411 39 N HA -0.074 4.666 4.740 -0.000 0.000 0.265 39 N C -0.448 175.039 175.510 -0.038 0.000 1.266 39 N CA 0.398 53.382 53.050 -0.111 0.000 0.889 39 N CB 0.050 38.459 38.487 -0.130 0.000 1.069 39 N HN 0.384 nan 8.380 nan 0.000 0.476 40 Y N 1.125 121.396 120.300 -0.048 0.000 2.387 40 Y HA 0.411 4.961 4.550 -0.000 0.000 0.330 40 Y C -0.080 175.879 175.900 0.099 0.000 1.133 40 Y CA -0.518 57.579 58.100 -0.005 0.000 1.152 40 Y CB 1.291 39.838 38.460 0.145 0.000 1.215 40 Y HN 0.397 nan 8.280 nan 0.000 0.466 41 S N 3.757 119.055 115.700 -0.670 0.000 2.603 41 S HA 0.865 5.335 4.470 -0.000 0.000 0.274 41 S C -1.782 172.413 174.600 -0.674 0.000 1.168 41 S CA -0.036 57.889 58.200 -0.458 0.000 0.963 41 S CB 0.388 63.479 63.200 -0.182 0.000 1.078 41 S HN 1.178 nan 8.310 nan 0.000 0.477 42 A N 3.999 126.564 122.820 -0.425 0.000 2.574 42 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 42 A C -1.220 176.318 177.584 -0.077 0.000 1.062 42 A CA -0.915 50.966 52.037 -0.259 0.000 0.686 42 A CB 1.111 19.982 19.000 -0.214 0.000 1.285 42 A HN 0.698 nan 8.150 nan 0.000 0.403 43 N N 0.256 118.926 118.700 -0.050 0.000 2.497 43 N HA 0.463 5.203 4.740 -0.000 0.000 0.268 43 N C -0.843 174.680 175.510 0.021 0.000 1.171 43 N CA 0.208 53.251 53.050 -0.011 0.000 0.948 43 N CB 1.489 39.968 38.487 -0.014 0.000 1.069 43 N HN 0.401 nan 8.380 nan 0.000 0.460 44 V N 2.644 122.581 119.914 0.039 0.000 2.808 44 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 44 V C -0.376 175.749 176.094 0.051 0.000 1.099 44 V CA -0.767 61.571 62.300 0.063 0.000 0.920 44 V CB 2.485 34.374 31.823 0.110 0.000 1.014 44 V HN 0.598 nan 8.190 nan 0.000 0.425 45 M N 5.054 124.684 119.600 0.049 0.000 2.268 45 M HA 0.795 5.275 4.480 -0.000 0.000 0.344 45 M C -1.944 174.383 176.300 0.045 0.000 1.106 45 M CA -0.394 54.929 55.300 0.039 0.000 1.010 45 M CB 1.561 34.178 32.600 0.029 0.000 1.649 45 M HN 0.467 nan 8.290 nan 0.000 0.443 46 V N 4.733 124.670 119.914 0.038 0.000 2.612 46 V HA 0.301 4.421 4.120 -0.000 0.000 0.301 46 V C -0.800 175.310 176.094 0.026 0.000 1.059 46 V CA -0.558 61.765 62.300 0.038 0.000 0.886 46 V CB 1.859 33.708 31.823 0.043 0.000 1.007 46 V HN 1.010 nan 8.190 nan 0.000 0.426 47 D N 4.047 124.461 120.400 0.023 0.000 2.723 47 D HA -0.191 4.448 4.640 -0.000 0.000 0.236 47 D C 1.369 177.678 176.300 0.015 0.000 1.138 47 D CA 1.854 55.864 54.000 0.017 0.000 0.676 47 D CB -1.079 39.730 40.800 0.015 0.000 1.069 47 D HN 1.510 nan 8.370 nan 0.000 0.430 48 G N -0.684 108.126 108.800 0.017 0.000 2.257 48 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.267 48 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.267 48 G C 0.289 175.198 174.900 0.014 0.000 0.984 48 G CA 0.921 46.030 45.100 0.014 0.000 0.626 48 G HN 0.507 nan 8.290 nan 0.000 0.540 49 K N 2.027 122.436 120.400 0.015 0.000 2.211 49 K HA 0.470 4.790 4.320 -0.000 0.000 0.275 49 K C -2.494 174.116 176.600 0.017 0.000 1.024 49 K CA -1.704 54.591 56.287 0.014 0.000 0.887 49 K CB 2.232 34.739 32.500 0.012 0.000 1.084 49 K HN 0.155 nan 8.250 nan 0.000 0.463 50 P HA 0.128 nan 4.420 nan 0.000 0.292 50 P C -0.758 176.549 177.300 0.013 0.000 1.287 50 P CA -0.462 62.647 63.100 0.014 0.000 0.800 50 P CB 1.313 33.019 31.700 0.009 0.000 0.945 51 V N 0.291 120.216 119.914 0.017 0.000 3.147 51 V HA 0.546 4.666 4.120 -0.000 0.000 0.306 51 V C -0.963 175.139 176.094 0.013 0.000 1.209 51 V CA -1.140 61.168 62.300 0.014 0.000 1.023 51 V CB 2.199 34.033 31.823 0.020 0.000 1.059 51 V HN 0.586 nan 8.190 nan 0.000 0.435 52 N N 1.801 120.503 118.700 0.003 0.000 2.485 52 N HA 0.467 5.207 4.740 -0.000 0.000 0.243 52 N C -1.156 174.357 175.510 0.004 0.000 0.987 52 N CA -0.622 52.423 53.050 -0.008 0.000 0.940 52 N CB 1.315 39.789 38.487 -0.021 0.000 1.122 52 N HN 0.783 nan 8.380 nan 0.000 0.509 53 L N 3.842 125.085 121.223 0.032 0.000 2.290 53 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 53 L C 0.209 177.125 176.870 0.076 0.000 1.078 53 L CA -0.003 54.883 54.840 0.077 0.000 0.815 53 L CB 0.825 42.980 42.059 0.161 0.000 1.162 53 L HN 0.495 nan 8.230 nan 0.000 0.435 54 G N 6.406 115.242 108.800 0.060 0.000 2.416 54 G HA2 0.596 4.556 3.960 -0.000 0.000 0.324 54 G HA3 0.596 4.556 3.960 -0.000 0.000 0.324 54 G C -1.309 173.682 174.900 0.152 0.000 1.194 54 G CA -0.583 44.566 45.100 0.081 0.000 0.922 54 G HN 0.585 nan 8.290 nan 0.000 0.467 55 L N 1.784 123.230 121.223 0.371 0.000 2.356 55 L HA 0.509 4.849 4.340 -0.000 0.000 0.277 55 L C -1.198 176.112 176.870 0.733 0.000 0.996 55 L CA -0.882 54.241 54.840 0.471 0.000 0.822 55 L CB 2.239 44.615 42.059 0.528 0.000 1.256 55 L HN 0.413 nan 8.230 nan 0.000 0.413 56 W N 2.139 123.607 121.300 0.280 0.000 2.471 56 W HA 0.335 4.995 4.660 -0.000 0.000 0.318 56 W C 0.144 176.825 176.519 0.270 0.000 1.034 56 W CA -0.992 56.506 57.345 0.256 0.000 1.224 56 W CB 1.352 30.910 29.460 0.165 0.000 1.335 56 W HN 0.352 nan 8.180 nan 0.000 0.452 57 D N 0.770 121.493 120.400 0.539 0.000 2.377 57 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 57 D C 0.840 177.303 176.300 0.272 0.000 1.196 57 D CA 0.215 54.427 54.000 0.353 0.000 0.962 57 D CB 1.353 42.394 40.800 0.401 0.000 1.127 57 D HN 0.333 nan 8.370 nan 0.000 0.471 58 T N -1.743 112.926 114.554 0.192 0.000 3.399 58 T HA 0.538 4.888 4.350 -0.000 0.000 0.305 58 T C 0.281 175.065 174.700 0.140 0.000 0.983 58 T CA -0.266 61.942 62.100 0.179 0.000 0.967 58 T CB -0.195 68.794 68.868 0.202 0.000 1.186 58 T HN 0.442 nan 8.240 nan 0.000 0.504 59 A N 0.475 123.367 122.820 0.121 0.000 2.511 59 A HA 0.593 4.913 4.320 -0.000 0.000 0.242 59 A C 1.708 179.364 177.584 0.120 0.000 1.069 59 A CA 0.591 52.691 52.037 0.105 0.000 0.763 59 A CB -0.885 18.166 19.000 0.086 0.000 1.001 59 A HN 1.715 nan 8.150 nan 0.000 0.498 60 G N 0.966 109.847 108.800 0.134 0.000 2.195 60 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 60 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 60 G C 0.523 175.575 174.900 0.253 0.000 0.984 60 G CA 0.691 45.892 45.100 0.168 0.000 0.633 60 G HN 1.392 nan 8.290 nan 0.000 0.525 61 Q N 0.163 120.103 119.800 0.235 0.000 2.171 61 Q HA 0.287 4.627 4.340 -0.000 0.000 0.218 61 Q C 1.575 177.724 176.000 0.247 0.000 0.822 61 Q CA 0.399 56.385 55.803 0.305 0.000 0.987 61 Q CB 0.142 29.018 28.738 0.229 0.000 1.144 61 Q HN 0.487 nan 8.270 nan 0.000 0.494 62 E N 1.472 121.805 120.200 0.221 0.000 2.333 62 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 62 E C 0.293 176.937 176.600 0.073 0.000 1.007 62 E CA 0.831 57.420 56.400 0.315 0.000 0.845 62 E CB -0.027 29.915 29.700 0.402 0.000 0.766 62 E HN 0.405 nan 8.360 nan 0.000 0.507 63 D N -0.212 120.066 120.400 -0.203 0.000 2.369 63 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 63 D C -0.406 175.476 176.300 -0.697 0.000 1.077 63 D CA 0.086 53.796 54.000 -0.484 0.000 0.842 63 D CB 0.095 40.521 40.800 -0.624 0.000 0.947 63 D HN 0.277 nan 8.370 nan 0.000 0.509 64 Y N 2.000 122.324 120.300 0.040 0.000 2.944 64 Y HA 0.084 4.634 4.550 -0.000 0.000 0.335 64 Y C 1.293 177.191 175.900 -0.002 0.000 1.075 64 Y CA -1.067 57.041 58.100 0.014 0.000 1.240 64 Y CB 0.555 39.023 38.460 0.014 0.000 1.167 64 Y HN -0.172 nan 8.280 nan 0.000 0.555 65 D N 0.224 120.650 120.400 0.043 0.000 2.362 65 D HA -0.223 4.417 4.640 -0.000 0.000 0.215 65 D C 1.370 177.678 176.300 0.013 0.000 0.978 65 D CA 1.193 55.197 54.000 0.006 0.000 0.921 65 D CB 0.286 41.068 40.800 -0.031 0.000 0.895 65 D HN 0.317 nan 8.370 nan 0.000 0.494 66 R N -0.924 119.600 120.500 0.040 0.000 2.344 66 R HA 0.407 4.747 4.340 -0.000 0.000 0.209 66 R C 2.103 178.397 176.300 -0.009 0.000 0.886 66 R CA 0.054 56.162 56.100 0.012 0.000 1.040 66 R CB 0.087 30.402 30.300 0.026 0.000 1.114 66 R HN 0.232 nan 8.270 nan 0.000 0.547 67 L N -0.701 120.538 121.223 0.026 0.000 2.316 67 L HA 0.225 4.565 4.340 -0.000 0.000 0.207 67 L C 2.375 179.223 176.870 -0.037 0.000 1.070 67 L CA 0.307 55.150 54.840 0.005 0.000 0.820 67 L CB -0.310 41.772 42.059 0.039 0.000 0.992 67 L HN 0.065 nan 8.230 nan 0.000 0.466 68 R N 1.478 121.971 120.500 -0.013 0.000 2.113 68 R HA -0.178 4.162 4.340 -0.000 0.000 0.244 68 R C -0.697 175.331 176.300 -0.453 0.000 1.142 68 R CA 2.140 58.200 56.100 -0.066 0.000 0.953 68 R CB -1.210 29.121 30.300 0.052 0.000 0.860 68 R HN 0.238 nan 8.270 nan 0.000 0.438 69 P HA -0.044 nan 4.420 nan 0.000 0.249 69 P C 0.955 177.899 177.300 -0.593 0.000 1.241 69 P CA 0.707 63.083 63.100 -1.208 0.000 0.781 69 P CB -0.027 31.089 31.700 -0.972 0.000 1.088 70 L N -0.639 120.411 121.223 -0.288 0.000 2.376 70 L HA -0.043 4.297 4.340 -0.000 0.000 0.219 70 L C 2.181 179.088 176.870 0.061 0.000 1.133 70 L CA 1.057 55.852 54.840 -0.075 0.000 0.816 70 L CB -0.531 41.508 42.059 -0.033 0.000 0.933 70 L HN -0.007 nan 8.230 nan 0.000 0.449 71 S N -1.846 113.915 115.700 0.102 0.000 2.503 71 S HA 0.034 4.504 4.470 -0.000 0.000 0.217 71 S C 1.722 176.636 174.600 0.523 0.000 0.999 71 S CA -0.051 58.405 58.200 0.427 0.000 0.914 71 S CB -0.015 63.505 63.200 0.535 0.000 0.782 71 S HN 0.397 nan 8.310 nan 0.000 0.520 72 Y N 1.793 122.256 120.300 0.271 0.000 2.181 72 Y HA -0.046 4.504 4.550 -0.000 0.000 0.288 72 Y C -1.410 174.638 175.900 0.247 0.000 1.146 72 Y CA -0.344 57.967 58.100 0.352 0.000 1.164 72 Y CB -1.825 36.803 38.460 0.280 0.000 0.982 72 Y HN 0.189 nan 8.280 nan 0.000 0.515 73 P HA -0.064 nan 4.420 nan 0.000 0.267 73 P C -0.514 176.854 177.300 0.112 0.000 1.200 73 P CA 1.068 64.293 63.100 0.208 0.000 0.772 73 P CB 0.279 32.081 31.700 0.169 0.000 0.855 74 Q N -1.926 117.912 119.800 0.064 0.000 2.494 74 Q HA -0.170 4.170 4.340 -0.000 0.000 0.272 74 Q C -0.529 175.403 176.000 -0.114 0.000 1.145 74 Q CA 0.771 56.568 55.803 -0.011 0.000 0.943 74 Q CB -2.558 26.178 28.738 -0.003 0.000 1.338 74 Q HN 0.463 nan 8.270 nan 0.000 0.492 75 T N -0.509 113.965 114.554 -0.134 0.000 2.829 75 T HA 0.237 4.587 4.350 -0.000 0.000 0.282 75 T C 0.527 175.054 174.700 -0.288 0.000 0.990 75 T CA -0.422 61.475 62.100 -0.339 0.000 1.028 75 T CB 1.248 69.754 68.868 -0.605 0.000 0.951 75 T HN 0.118 nan 8.240 nan 0.000 0.460 76 D N 0.813 121.037 120.400 -0.294 0.000 2.277 76 D HA 0.141 4.781 4.640 -0.000 0.000 0.209 76 D C 0.318 176.510 176.300 -0.181 0.000 0.970 76 D CA 0.497 54.388 54.000 -0.183 0.000 0.874 76 D CB 0.465 41.187 40.800 -0.130 0.000 0.982 76 D HN 0.403 nan 8.370 nan 0.000 0.504 77 V N -1.315 118.428 119.914 -0.285 0.000 2.851 77 V HA 0.492 4.612 4.120 -0.000 0.000 0.307 77 V C -1.215 174.671 176.094 -0.347 0.000 1.129 77 V CA -1.179 60.997 62.300 -0.206 0.000 0.932 77 V CB 1.503 33.262 31.823 -0.107 0.000 1.024 77 V HN -0.168 nan 8.190 nan 0.000 0.426 78 F N 2.930 122.846 119.950 -0.055 0.000 2.443 78 F HA 0.707 5.234 4.527 -0.000 0.000 0.335 78 F C 0.108 175.865 175.800 -0.071 0.000 1.104 78 F CA -0.734 57.224 58.000 -0.069 0.000 1.013 78 F CB 2.030 40.977 39.000 -0.087 0.000 1.136 78 F HN 0.335 nan 8.300 nan 0.000 0.470 79 L N 5.439 126.725 121.223 0.104 0.000 2.297 79 L HA 0.418 4.758 4.340 -0.000 0.000 0.277 79 L C -0.532 176.339 176.870 0.002 0.000 1.040 79 L CA -0.307 54.528 54.840 -0.007 0.000 0.867 79 L CB 0.587 42.580 42.059 -0.110 0.000 1.244 79 L HN 0.547 nan 8.230 nan 0.000 0.433 80 I N 2.500 123.086 120.570 0.027 0.000 2.329 80 I HA 0.100 4.270 4.170 -0.000 0.000 0.295 80 I C 0.347 176.477 176.117 0.021 0.000 1.109 80 I CA -0.076 61.219 61.300 -0.007 0.000 1.297 80 I CB 0.417 38.464 38.000 0.078 0.000 1.433 80 I HN 0.620 nan 8.210 nan 0.000 0.509 81 C N 6.336 125.599 119.300 -0.062 0.000 2.396 81 C HA 0.744 5.204 4.460 -0.000 0.000 0.359 81 C C -0.129 174.944 174.990 0.139 0.000 1.307 81 C CA -0.423 58.574 59.018 -0.035 0.000 2.392 81 C CB 0.682 28.357 27.740 -0.108 0.000 2.245 81 C HN 0.726 nan 8.230 nan 0.000 0.615 82 F N -1.189 118.787 119.950 0.044 0.000 2.704 82 F HA 0.473 5.000 4.527 -0.000 0.000 0.312 82 F C -0.778 175.083 175.800 0.102 0.000 1.108 82 F CA -0.735 57.331 58.000 0.110 0.000 1.005 82 F CB 0.338 39.468 39.000 0.216 0.000 1.277 82 F HN 0.463 nan 8.300 nan 0.000 0.445 83 S N 3.318 119.167 115.700 0.249 0.000 2.528 83 S HA 0.384 4.854 4.470 -0.000 0.000 0.277 83 S C 0.963 175.700 174.600 0.229 0.000 1.297 83 S CA -0.607 57.662 58.200 0.114 0.000 1.052 83 S CB 0.551 63.822 63.200 0.118 0.000 0.917 83 S HN 0.797 nan 8.310 nan 0.000 0.492 84 L N 4.606 125.858 121.223 0.048 0.000 2.191 84 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 84 L C 1.671 178.596 176.870 0.091 0.000 1.103 84 L CA 0.846 55.752 54.840 0.110 0.000 0.769 84 L CB -0.400 41.664 42.059 0.009 0.000 0.908 84 L HN 0.773 nan 8.230 nan 0.000 0.438 85 V N -4.926 115.031 119.914 0.072 0.000 3.170 85 V HA 0.209 4.329 4.120 -0.000 0.000 0.354 85 V C 0.536 176.675 176.094 0.074 0.000 1.350 85 V CA -0.152 62.180 62.300 0.053 0.000 1.244 85 V CB 0.141 31.984 31.823 0.033 0.000 1.222 85 V HN 0.218 nan 8.190 nan 0.000 0.478 86 S N 0.784 116.556 115.700 0.121 0.000 2.279 86 S HA 0.518 4.988 4.470 -0.000 0.000 0.176 86 S C -1.758 172.939 174.600 0.163 0.000 1.554 86 S CA -0.774 57.506 58.200 0.133 0.000 1.242 86 S CB 1.572 64.864 63.200 0.153 0.000 1.163 86 S HN 0.266 nan 8.310 nan 0.000 0.449 87 P HA -0.149 nan 4.420 nan 0.000 0.217 87 P C 1.491 178.891 177.300 0.167 0.000 1.151 87 P CA 1.650 64.824 63.100 0.123 0.000 0.849 87 P CB 0.183 31.925 31.700 0.069 0.000 0.787 88 A N -0.034 122.861 122.820 0.126 0.000 1.858 88 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 88 A C 2.414 180.079 177.584 0.135 0.000 1.190 88 A CA 2.429 54.529 52.037 0.104 0.000 0.617 88 A CB -1.684 17.365 19.000 0.082 0.000 0.827 88 A HN 0.337 nan 8.150 nan 0.000 0.443 89 S N -1.177 114.638 115.700 0.191 0.000 2.400 89 S HA -0.192 4.278 4.470 -0.000 0.000 0.232 89 S C 1.791 176.544 174.600 0.255 0.000 1.025 89 S CA 1.524 59.877 58.200 0.256 0.000 0.993 89 S CB -0.690 62.691 63.200 0.301 0.000 0.808 89 S HN 0.498 nan 8.310 nan 0.000 0.478 90 F N 3.022 122.966 119.950 -0.009 0.000 2.084 90 F HA 0.044 4.571 4.527 -0.000 0.000 0.296 90 F C 2.481 178.143 175.800 -0.229 0.000 1.111 90 F CA 1.805 59.592 58.000 -0.355 0.000 1.224 90 F CB -0.839 37.904 39.000 -0.428 0.000 0.991 90 F HN 0.241 nan 8.300 nan 0.000 0.471 91 E N 0.665 120.785 120.200 -0.134 0.000 2.160 91 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 91 E C 1.856 178.357 176.600 -0.165 0.000 0.991 91 E CA 1.592 57.871 56.400 -0.203 0.000 0.810 91 E CB -0.641 29.023 29.700 -0.060 0.000 0.742 91 E HN 0.338 nan 8.360 nan 0.000 0.466 92 N N -0.270 118.400 118.700 -0.050 0.000 2.364 92 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 92 N C 1.622 177.161 175.510 0.048 0.000 1.022 92 N CA 0.965 54.004 53.050 -0.018 0.000 0.883 92 N CB -0.001 38.534 38.487 0.080 0.000 0.965 92 N HN 0.112 nan 8.380 nan 0.000 0.438 93 V N 1.820 121.751 119.914 0.030 0.000 2.343 93 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 93 V C 2.448 178.554 176.094 0.020 0.000 1.051 93 V CA 2.078 64.423 62.300 0.076 0.000 1.036 93 V CB -0.356 31.371 31.823 -0.160 0.000 0.654 93 V HN 0.463 nan 8.190 nan 0.000 0.451 94 R N 0.714 121.138 120.500 -0.127 0.000 2.173 94 R HA 0.231 4.571 4.340 -0.000 0.000 0.208 94 R C 2.011 178.286 176.300 -0.041 0.000 1.035 94 R CA 1.211 57.271 56.100 -0.066 0.000 1.004 94 R CB -0.417 29.788 30.300 -0.159 0.000 0.917 94 R HN 0.324 nan 8.270 nan 0.000 0.462 95 A N 0.683 123.447 122.820 -0.092 0.000 2.030 95 A HA 0.068 4.388 4.320 -0.000 0.000 0.215 95 A C 1.871 179.362 177.584 -0.154 0.000 1.164 95 A CA 0.994 52.966 52.037 -0.109 0.000 0.697 95 A CB -0.039 18.892 19.000 -0.115 0.000 0.827 95 A HN 0.377 nan 8.150 nan 0.000 0.457 96 K N -2.080 118.192 120.400 -0.212 0.000 2.506 96 K HA 0.084 4.404 4.320 -0.000 0.000 0.237 96 K C 1.663 178.077 176.600 -0.310 0.000 1.276 96 K CA 0.091 56.144 56.287 -0.390 0.000 0.753 96 K CB -0.387 31.675 32.500 -0.731 0.000 1.627 96 K HN 0.366 nan 8.250 nan 0.000 0.397 97 W N 0.674 121.974 121.300 0.000 0.000 2.317 97 W HA -0.277 4.383 4.660 -0.000 0.000 0.318 97 W C 2.282 178.779 176.519 -0.037 0.000 1.227 97 W CA 1.354 58.699 57.345 -0.001 0.000 1.269 97 W CB -0.728 28.748 29.460 0.027 0.000 1.155 97 W HN 0.337 nan 8.180 nan 0.000 0.484 98 Y N 1.514 121.895 120.300 0.135 0.000 2.097 98 Y HA -0.159 4.391 4.550 -0.000 0.000 0.282 98 Y C -0.656 175.239 175.900 -0.008 0.000 1.152 98 Y CA 1.330 59.444 58.100 0.023 0.000 1.136 98 Y CB -2.023 36.429 38.460 -0.013 0.000 0.975 98 Y HN -0.195 nan 8.280 nan 0.000 0.498 99 P HA -0.189 nan 4.420 nan 0.000 0.216 99 P C 1.389 178.544 177.300 -0.241 0.000 1.150 99 P CA 2.421 65.301 63.100 -0.366 0.000 0.837 99 P CB -0.082 31.514 31.700 -0.174 0.000 0.786 100 E N -0.406 119.720 120.200 -0.122 0.000 2.028 100 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 100 E C 1.842 178.494 176.600 0.087 0.000 0.984 100 E CA 1.083 57.507 56.400 0.040 0.000 0.800 100 E CB -0.429 29.350 29.700 0.131 0.000 0.758 100 E HN -0.098 nan 8.360 nan 0.000 0.448 101 V N 1.110 120.946 119.914 -0.131 0.000 2.392 101 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 101 V C 2.568 178.489 176.094 -0.289 0.000 1.059 101 V CA 2.119 64.147 62.300 -0.453 0.000 1.051 101 V CB -0.584 30.785 31.823 -0.755 0.000 0.658 101 V HN 0.211 nan 8.190 nan 0.000 0.455 102 R N -0.588 119.726 120.500 -0.311 0.000 2.092 102 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 102 R C 2.462 178.673 176.300 -0.148 0.000 1.119 102 R CA 1.505 57.449 56.100 -0.260 0.000 0.970 102 R CB -0.669 29.323 30.300 -0.514 0.000 0.864 102 R HN 0.695 nan 8.270 nan 0.000 0.440 103 H N -0.651 118.282 119.070 -0.229 0.000 2.353 103 H HA -0.128 4.428 4.556 -0.000 0.000 0.300 103 H C 1.145 176.330 175.328 -0.240 0.000 1.090 103 H CA 1.927 57.828 56.048 -0.244 0.000 1.327 103 H CB 0.067 29.640 29.762 -0.316 0.000 1.383 103 H HN 0.401 nan 8.280 nan 0.000 0.508 104 H N -1.213 117.933 119.070 0.126 0.000 2.512 104 H HA 0.110 4.666 4.556 -0.000 0.000 0.279 104 H C 0.431 175.812 175.328 0.088 0.000 0.999 104 H CA 0.649 56.790 56.048 0.156 0.000 1.283 104 H CB 0.305 30.275 29.762 0.346 0.000 1.421 104 H HN 0.202 nan 8.280 nan 0.000 0.554 105 C N 1.592 120.965 119.300 0.121 0.000 3.418 105 C HA 0.201 4.661 4.460 -0.000 0.000 0.238 105 C C -1.418 173.604 174.990 0.052 0.000 1.205 105 C CA -1.106 57.988 59.018 0.127 0.000 1.376 105 C CB 1.362 29.265 27.740 0.271 0.000 1.826 105 C HN 0.191 nan 8.230 nan 0.000 0.513 106 P HA -0.110 nan 4.420 nan 0.000 0.216 106 P C 0.919 178.238 177.300 0.031 0.000 1.150 106 P CA 1.565 64.661 63.100 -0.006 0.000 0.837 106 P CB 0.162 31.843 31.700 -0.030 0.000 0.786 107 N N -2.076 116.653 118.700 0.047 0.000 2.238 107 N HA 0.072 4.812 4.740 -0.000 0.000 0.222 107 N C -0.278 175.275 175.510 0.072 0.000 1.133 107 N CA 0.366 53.447 53.050 0.052 0.000 0.854 107 N CB 0.209 38.718 38.487 0.036 0.000 1.041 107 N HN 0.088 nan 8.380 nan 0.000 0.510 108 T N 3.558 118.180 114.554 0.113 0.000 2.767 108 T HA 0.261 4.611 4.350 -0.000 0.000 0.288 108 T C -2.303 172.491 174.700 0.156 0.000 0.963 108 T CA -1.166 61.019 62.100 0.142 0.000 1.019 108 T CB 2.003 71.016 68.868 0.242 0.000 0.923 108 T HN 0.086 nan 8.240 nan 0.000 0.468 109 P HA 0.204 nan 4.420 nan 0.000 0.266 109 P C -0.856 176.519 177.300 0.126 0.000 1.195 109 P CA -0.048 63.105 63.100 0.087 0.000 0.768 109 P CB 0.710 32.434 31.700 0.040 0.000 0.838 110 I N 3.281 123.919 120.570 0.113 0.000 2.447 110 I HA 0.267 4.436 4.170 -0.000 0.000 0.287 110 I C 0.001 176.159 176.117 0.068 0.000 1.023 110 I CA -1.013 60.363 61.300 0.127 0.000 1.083 110 I CB 1.596 39.686 38.000 0.151 0.000 1.245 110 I HN 0.127 nan 8.210 nan 0.000 0.434 111 I N 6.918 127.514 120.570 0.043 0.000 2.315 111 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 111 I C -0.296 175.841 176.117 0.035 0.000 1.006 111 I CA -0.416 60.888 61.300 0.006 0.000 1.265 111 I CB 1.360 39.315 38.000 -0.075 0.000 1.387 111 I HN 0.345 nan 8.210 nan 0.000 0.475 112 L N 9.107 130.388 121.223 0.097 0.000 2.312 112 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 112 L C -0.506 176.482 176.870 0.197 0.000 1.091 112 L CA 0.033 54.992 54.840 0.198 0.000 0.846 112 L CB 0.335 42.565 42.059 0.284 0.000 1.219 112 L HN 0.303 nan 8.230 nan 0.000 0.439 113 V N 4.657 124.591 119.914 0.034 0.000 2.432 113 V HA 0.599 4.719 4.120 -0.000 0.000 0.275 113 V C 0.927 176.827 176.094 -0.323 0.000 1.043 113 V CA -0.291 61.919 62.300 -0.149 0.000 0.925 113 V CB 1.069 32.762 31.823 -0.216 0.000 0.985 113 V HN 0.859 nan 8.190 nan 0.000 0.466 114 G N 3.101 111.634 108.800 -0.445 0.000 2.335 114 G HA2 0.613 4.573 3.960 -0.000 0.000 0.316 114 G HA3 0.613 4.573 3.960 -0.000 0.000 0.316 114 G C -0.009 174.596 174.900 -0.492 0.000 1.129 114 G CA -0.140 44.461 45.100 -0.833 0.000 0.899 114 G HN 0.791 nan 8.290 nan 0.000 0.448 115 T N -1.089 113.189 114.554 -0.460 0.000 2.919 115 T HA 0.581 4.931 4.350 -0.000 0.000 0.282 115 T C 0.411 175.024 174.700 -0.145 0.000 1.020 115 T CA -0.759 61.203 62.100 -0.230 0.000 0.994 115 T CB 1.373 70.144 68.868 -0.162 0.000 1.180 115 T HN 0.419 nan 8.240 nan 0.000 0.566 116 K N -0.596 119.754 120.400 -0.084 0.000 3.069 116 K HA -0.133 4.187 4.320 -0.000 0.000 0.267 116 K C 0.682 177.250 176.600 -0.052 0.000 1.082 116 K CA 0.602 56.860 56.287 -0.049 0.000 0.782 116 K CB -1.998 30.490 32.500 -0.021 0.000 1.230 116 K HN 0.627 nan 8.250 nan 0.000 0.488 117 L N 1.547 122.729 121.223 -0.068 0.000 2.021 117 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 117 L C 1.969 178.813 176.870 -0.043 0.000 1.074 117 L CA 2.736 57.543 54.840 -0.054 0.000 0.760 117 L CB -0.409 41.613 42.059 -0.061 0.000 0.889 117 L HN 0.546 nan 8.230 nan 0.000 0.433 118 D N -1.065 119.301 120.400 -0.056 0.000 2.311 118 D HA -0.221 4.419 4.640 -0.000 0.000 0.212 118 D C 1.657 177.930 176.300 -0.046 0.000 0.972 118 D CA 0.899 54.864 54.000 -0.059 0.000 0.887 118 D CB -0.264 40.483 40.800 -0.089 0.000 0.915 118 D HN 0.351 nan 8.370 nan 0.000 0.497 119 L N 0.155 121.357 121.223 -0.035 0.000 2.607 119 L HA 0.196 4.536 4.340 -0.000 0.000 0.228 119 L C 2.334 179.197 176.870 -0.011 0.000 1.123 119 L CA 0.122 54.949 54.840 -0.022 0.000 0.890 119 L CB -0.774 41.277 42.059 -0.012 0.000 1.103 119 L HN 0.058 nan 8.230 nan 0.000 0.468 120 R N 1.254 121.747 120.500 -0.012 0.000 2.092 120 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 120 R C 0.460 176.758 176.300 -0.003 0.000 1.119 120 R CA 1.547 57.645 56.100 -0.003 0.000 0.970 120 R CB 0.267 30.567 30.300 0.001 0.000 0.864 120 R HN 0.404 nan 8.270 nan 0.000 0.440 121 D N -0.544 119.851 120.400 -0.008 0.000 2.892 121 D HA 0.026 4.666 4.640 -0.000 0.000 0.291 121 D C -1.092 175.202 176.300 -0.011 0.000 1.341 121 D CA -0.374 53.621 54.000 -0.008 0.000 0.844 121 D CB 0.106 40.901 40.800 -0.009 0.000 1.093 121 D HN 0.033 nan 8.370 nan 0.000 0.480 122 D N 0.783 121.177 120.400 -0.010 0.000 2.280 122 D HA 0.094 4.734 4.640 -0.000 0.000 0.236 122 D C 1.360 177.657 176.300 -0.005 0.000 1.082 122 D CA -0.529 53.465 54.000 -0.010 0.000 0.834 122 D CB 1.450 42.243 40.800 -0.012 0.000 1.100 122 D HN -0.342 nan 8.370 nan 0.000 0.486 123 K N 2.751 123.148 120.400 -0.005 0.000 2.015 123 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 123 K C 1.063 177.664 176.600 0.001 0.000 1.052 123 K CA 1.454 57.739 56.287 -0.002 0.000 0.937 123 K CB -0.275 32.223 32.500 -0.002 0.000 0.719 123 K HN 0.625 nan 8.250 nan 0.000 0.446 124 D N 0.254 120.655 120.400 0.001 0.000 2.104 124 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 124 D C 1.903 178.207 176.300 0.006 0.000 0.994 124 D CA 1.528 55.531 54.000 0.004 0.000 0.830 124 D CB -0.332 40.471 40.800 0.005 0.000 0.959 124 D HN 0.247 nan 8.370 nan 0.000 0.452 125 T N 1.706 116.263 114.554 0.005 0.000 2.652 125 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 125 T C 2.276 176.981 174.700 0.008 0.000 1.039 125 T CA 0.704 62.808 62.100 0.008 0.000 1.153 125 T CB -0.286 68.585 68.868 0.006 0.000 0.863 125 T HN 0.175 nan 8.240 nan 0.000 0.428 126 I N 0.945 121.518 120.570 0.005 0.000 2.361 126 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 126 I C 2.551 178.672 176.117 0.005 0.000 1.133 126 I CA 1.392 62.695 61.300 0.004 0.000 1.413 126 I CB -0.477 37.525 38.000 0.002 0.000 1.073 126 I HN 0.374 nan 8.210 nan 0.000 0.424 127 E N 0.811 121.014 120.200 0.006 0.000 2.046 127 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 127 E C 2.179 178.784 176.600 0.008 0.000 0.982 127 E CA 0.604 57.007 56.400 0.006 0.000 0.800 127 E CB -0.118 29.585 29.700 0.006 0.000 0.756 127 E HN 0.246 nan 8.360 nan 0.000 0.449 128 K N 1.731 122.137 120.400 0.010 0.000 2.044 128 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 128 K C 2.019 178.627 176.600 0.014 0.000 1.049 128 K CA 1.316 57.611 56.287 0.013 0.000 0.927 128 K CB -0.374 32.135 32.500 0.015 0.000 0.713 128 K HN 0.178 nan 8.250 nan 0.000 0.443 129 L N 0.753 121.984 121.223 0.014 0.000 2.141 129 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 129 L C 2.828 179.704 176.870 0.011 0.000 1.094 129 L CA 1.174 56.023 54.840 0.014 0.000 0.763 129 L CB -0.368 41.699 42.059 0.014 0.000 0.908 129 L HN 0.240 nan 8.230 nan 0.000 0.437 130 K N 0.664 121.069 120.400 0.009 0.000 2.097 130 K HA -0.190 4.130 4.320 -0.000 0.000 0.206 130 K C 1.774 178.378 176.600 0.008 0.000 1.049 130 K CA 1.324 57.615 56.287 0.007 0.000 0.933 130 K CB 0.076 32.580 32.500 0.005 0.000 0.717 130 K HN 0.365 nan 8.250 nan 0.000 0.442 131 E N 0.151 120.357 120.200 0.009 0.000 2.333 131 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 131 E C 0.662 177.268 176.600 0.010 0.000 1.007 131 E CA 0.878 57.283 56.400 0.009 0.000 0.845 131 E CB 0.174 29.880 29.700 0.010 0.000 0.766 131 E HN 0.247 nan 8.360 nan 0.000 0.507 132 K N 0.626 121.033 120.400 0.011 0.000 2.514 132 K HA 0.120 4.440 4.320 -0.000 0.000 0.207 132 K C -0.535 176.072 176.600 0.011 0.000 1.035 132 K CA -0.190 56.105 56.287 0.012 0.000 1.113 132 K CB 0.625 33.135 32.500 0.016 0.000 0.846 132 K HN -0.162 nan 8.250 nan 0.000 0.491 133 K N 0.997 121.403 120.400 0.009 0.000 3.148 133 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 133 K C -0.820 175.785 176.600 0.008 0.000 0.996 133 K CA 0.713 57.004 56.287 0.008 0.000 0.737 133 K CB -1.645 30.859 32.500 0.007 0.000 1.308 133 K HN 0.268 nan 8.250 nan 0.000 0.470 134 L N -1.147 120.082 121.223 0.009 0.000 2.303 134 L HA 0.667 5.007 4.340 -0.000 0.000 0.256 134 L C 0.106 176.979 176.870 0.005 0.000 1.034 134 L CA -1.048 53.797 54.840 0.009 0.000 0.832 134 L CB 2.642 44.711 42.059 0.016 0.000 1.403 134 L HN 0.045 nan 8.230 nan 0.000 0.419 135 T N 0.235 114.789 114.554 -0.001 0.000 2.956 135 T HA 0.414 4.764 4.350 -0.000 0.000 0.312 135 T C -2.653 172.036 174.700 -0.019 0.000 1.151 135 T CA -0.962 61.133 62.100 -0.008 0.000 1.024 135 T CB 2.446 71.307 68.868 -0.013 0.000 1.140 135 T HN 0.238 nan 8.240 nan 0.000 0.473 136 P HA 0.266 nan 4.420 nan 0.000 0.270 136 P C -0.645 176.614 177.300 -0.068 0.000 1.227 136 P CA -0.529 62.557 63.100 -0.022 0.000 0.788 136 P CB 0.350 32.047 31.700 -0.006 0.000 0.926 137 I N 0.739 121.244 120.570 -0.108 0.000 2.441 137 I HA 0.165 4.335 4.170 -0.000 0.000 0.287 137 I C 1.067 177.118 176.117 -0.110 0.000 1.049 137 I CA 0.319 61.468 61.300 -0.252 0.000 1.381 137 I CB 0.293 37.950 38.000 -0.572 0.000 1.409 137 I HN 0.317 nan 8.210 nan 0.000 0.523 138 T N 2.826 117.319 114.554 -0.102 0.000 2.922 138 T HA 0.200 4.550 4.350 -0.000 0.000 0.285 138 T C 1.141 175.877 174.700 0.059 0.000 1.005 138 T CA -0.275 61.832 62.100 0.012 0.000 1.061 138 T CB 0.528 69.409 68.868 0.021 0.000 1.007 138 T HN 0.559 nan 8.240 nan 0.000 0.502 139 Y N 3.470 123.817 120.300 0.079 0.000 2.102 139 Y HA -0.058 4.492 4.550 -0.000 0.000 0.280 139 Y C -1.033 174.940 175.900 0.122 0.000 1.178 139 Y CA 1.974 60.190 58.100 0.192 0.000 1.146 139 Y CB -1.576 36.973 38.460 0.148 0.000 0.968 139 Y HN 0.561 nan 8.280 nan 0.000 0.504 140 P HA -0.200 nan 4.420 nan 0.000 0.218 140 P C 1.135 178.388 177.300 -0.079 0.000 1.148 140 P CA 2.406 65.563 63.100 0.095 0.000 0.822 140 P CB -0.114 31.656 31.700 0.117 0.000 0.784 141 Q N -1.085 118.652 119.800 -0.105 0.000 2.020 141 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 141 Q C 2.495 178.379 176.000 -0.194 0.000 0.974 141 Q CA 1.580 57.309 55.803 -0.123 0.000 0.829 141 Q CB -1.261 27.363 28.738 -0.189 0.000 0.894 141 Q HN 0.241 nan 8.270 nan 0.000 0.433 142 G N 1.811 110.376 108.800 -0.390 0.000 2.476 142 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 142 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 142 G C 1.430 175.536 174.900 -1.323 0.000 1.164 142 G CA 0.639 45.246 45.100 -0.820 0.000 0.768 142 G HN 0.227 nan 8.290 nan 0.000 0.560 143 L N 0.411 120.985 121.223 -1.082 0.000 2.046 143 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 143 L C 3.304 179.989 176.870 -0.307 0.000 1.077 143 L CA 1.409 55.900 54.840 -0.581 0.000 0.747 143 L CB -0.306 41.582 42.059 -0.285 0.000 0.896 143 L HN 0.328 nan 8.230 nan 0.000 0.432 144 A N -0.585 122.096 122.820 -0.231 0.000 1.877 144 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 144 A C 2.185 179.670 177.584 -0.164 0.000 1.186 144 A CA 2.058 54.013 52.037 -0.138 0.000 0.620 144 A CB -0.587 18.362 19.000 -0.084 0.000 0.822 144 A HN 0.475 nan 8.150 nan 0.000 0.443 145 M N 0.392 119.879 119.600 -0.189 0.000 2.073 145 M HA -0.130 4.350 4.480 -0.000 0.000 0.258 145 M C 2.192 178.344 176.300 -0.247 0.000 1.070 145 M CA 1.999 57.151 55.300 -0.247 0.000 1.103 145 M CB -0.722 31.688 32.600 -0.317 0.000 1.321 145 M HN 0.397 nan 8.290 nan 0.000 0.405 146 A N -0.321 122.357 122.820 -0.237 0.000 1.917 146 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 146 A C 2.289 179.786 177.584 -0.145 0.000 1.182 146 A CA 2.343 54.291 52.037 -0.148 0.000 0.633 146 A CB -0.958 18.006 19.000 -0.059 0.000 0.819 146 A HN 0.651 nan 8.150 nan 0.000 0.448 147 K N -0.408 119.912 120.400 -0.134 0.000 2.097 147 K HA -0.177 4.143 4.320 -0.000 0.000 0.205 147 K C 2.083 178.601 176.600 -0.136 0.000 1.050 147 K CA 1.514 57.738 56.287 -0.105 0.000 0.938 147 K CB -0.173 32.282 32.500 -0.075 0.000 0.718 147 K HN 0.643 nan 8.250 nan 0.000 0.442 148 E N 0.958 121.057 120.200 -0.168 0.000 2.051 148 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 148 E C 1.851 178.289 176.600 -0.270 0.000 0.991 148 E CA 1.625 57.917 56.400 -0.180 0.000 0.799 148 E CB -0.170 29.421 29.700 -0.181 0.000 0.748 148 E HN 0.584 nan 8.360 nan 0.000 0.449 149 I N -3.078 117.229 120.570 -0.439 0.000 3.684 149 I HA 0.302 4.472 4.170 -0.000 0.000 0.304 149 I C 1.062 176.772 176.117 -0.679 0.000 1.278 149 I CA 0.576 61.307 61.300 -0.947 0.000 1.272 149 I CB -0.074 37.144 38.000 -1.303 0.000 1.029 149 I HN 0.182 nan 8.210 nan 0.000 0.458 150 G N 1.938 110.553 108.800 -0.308 0.000 2.246 150 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.273 150 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.273 150 G C 0.373 175.213 174.900 -0.100 0.000 1.055 150 G CA 0.138 45.150 45.100 -0.147 0.000 0.851 150 G HN 0.963 nan 8.290 nan 0.000 0.500 151 A N -1.023 121.729 122.820 -0.113 0.000 2.425 151 A HA 0.654 4.974 4.320 -0.000 0.000 0.242 151 A C 1.605 179.189 177.584 0.000 0.000 1.077 151 A CA 0.487 52.503 52.037 -0.035 0.000 0.781 151 A CB 0.817 19.809 19.000 -0.013 0.000 1.020 151 A HN 1.019 nan 8.150 nan 0.000 0.494 152 V N 0.962 120.887 119.914 0.019 0.000 2.667 152 V HA 0.012 4.131 4.120 -0.000 0.000 0.252 152 V C 0.768 176.876 176.094 0.024 0.000 1.065 152 V CA 1.632 63.943 62.300 0.019 0.000 1.083 152 V CB -0.694 31.140 31.823 0.017 0.000 0.692 152 V HN 0.754 nan 8.190 nan 0.000 0.468 153 K N -1.268 119.152 120.400 0.033 0.000 2.575 153 K HA 0.358 4.678 4.320 -0.000 0.000 0.279 153 K C -1.873 174.785 176.600 0.096 0.000 0.969 153 K CA -0.602 55.712 56.287 0.045 0.000 0.868 153 K CB 2.392 34.892 32.500 -0.000 0.000 1.457 153 K HN -0.033 nan 8.250 nan 0.000 0.426 154 Y N 2.487 122.775 120.300 -0.020 0.000 2.363 154 Y HA 0.466 5.016 4.550 -0.000 0.000 0.325 154 Y C -1.650 174.237 175.900 -0.022 0.000 0.984 154 Y CA -0.983 57.096 58.100 -0.034 0.000 1.248 154 Y CB 0.509 38.922 38.460 -0.080 0.000 1.116 154 Y HN 0.432 nan 8.280 nan 0.000 0.470 155 L N 4.577 125.453 121.223 -0.577 0.000 2.303 155 L HA 0.629 4.969 4.340 -0.000 0.000 0.266 155 L C -0.564 175.920 176.870 -0.643 0.000 1.011 155 L CA -1.041 53.477 54.840 -0.537 0.000 0.818 155 L CB 2.020 43.904 42.059 -0.292 0.000 1.326 155 L HN 0.568 nan 8.230 nan 0.000 0.435 156 E N -0.029 119.925 120.200 -0.410 0.000 2.317 156 E HA 0.719 5.069 4.350 -0.000 0.000 0.270 156 E C -1.349 175.135 176.600 -0.195 0.000 0.885 156 E CA -0.715 55.505 56.400 -0.299 0.000 0.760 156 E CB 2.474 32.061 29.700 -0.188 0.000 1.227 156 E HN 0.747 nan 8.360 nan 0.000 0.434 157 C N -0.622 118.576 119.300 -0.169 0.000 3.336 157 C HA 0.874 5.334 4.460 -0.000 0.000 0.339 157 C C -0.827 174.108 174.990 -0.091 0.000 1.468 157 C CA -0.895 58.054 59.018 -0.116 0.000 1.287 157 C CB 1.381 29.051 27.740 -0.117 0.000 1.682 157 C HN 0.621 nan 8.230 nan 0.000 0.451 158 S N -0.556 115.109 115.700 -0.058 0.000 2.750 158 S HA 0.619 5.089 4.470 -0.000 0.000 0.276 158 S C 0.464 175.057 174.600 -0.011 0.000 1.165 158 S CA 0.364 58.535 58.200 -0.050 0.000 1.047 158 S CB 1.200 64.358 63.200 -0.070 0.000 1.056 158 S HN 2.069 nan 8.310 nan 0.000 0.481 159 A N 5.193 128.035 122.820 0.036 0.000 2.067 159 A HA 0.062 4.382 4.320 -0.000 0.000 0.219 159 A C 1.892 179.576 177.584 0.167 0.000 1.158 159 A CA 0.895 53.017 52.037 0.142 0.000 0.661 159 A CB -0.388 18.735 19.000 0.205 0.000 0.801 159 A HN 0.814 nan 8.150 nan 0.000 0.452 160 L N -0.599 120.555 121.223 -0.115 0.000 2.049 160 L HA -0.046 4.294 4.340 -0.000 0.000 0.203 160 L C 1.960 178.649 176.870 -0.303 0.000 1.074 160 L CA 2.617 57.103 54.840 -0.590 0.000 0.749 160 L CB -1.345 40.325 42.059 -0.647 0.000 0.907 160 L HN 0.339 nan 8.230 nan 0.000 0.439 161 T N -0.219 114.237 114.554 -0.165 0.000 3.067 161 T HA -0.096 4.254 4.350 -0.000 0.000 0.261 161 T C 1.205 175.883 174.700 -0.036 0.000 1.110 161 T CA 0.791 62.834 62.100 -0.095 0.000 1.113 161 T CB -0.020 68.802 68.868 -0.076 0.000 0.917 161 T HN 0.489 nan 8.240 nan 0.000 0.499 162 Q N 0.819 120.615 119.800 -0.007 0.000 2.348 162 Q HA -0.257 4.083 4.340 -0.000 0.000 0.221 162 Q C 0.174 176.194 176.000 0.033 0.000 0.735 162 Q CA 0.730 56.559 55.803 0.044 0.000 1.351 162 Q CB -1.009 27.766 28.738 0.062 0.000 1.640 162 Q HN 0.720 nan 8.270 nan 0.000 0.667 163 R N -0.858 119.642 120.500 0.000 0.000 2.340 163 R HA 0.479 4.819 4.340 -0.000 0.000 0.300 163 R C 1.123 177.412 176.300 -0.018 0.000 1.069 163 R CA 0.442 56.537 56.100 -0.007 0.000 0.984 163 R CB 0.923 31.208 30.300 -0.025 0.000 1.003 163 R HN 0.390 nan 8.270 nan 0.000 0.459 164 G N 1.776 110.567 108.800 -0.015 0.000 2.217 164 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 164 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 164 G C 0.450 175.324 174.900 -0.043 0.000 0.990 164 G CA 0.249 45.323 45.100 -0.044 0.000 0.627 164 G HN 0.474 nan 8.290 nan 0.000 0.522 165 L N 1.076 122.310 121.223 0.018 0.000 1.955 165 L HA 0.058 4.398 4.340 -0.000 0.000 0.213 165 L C 2.903 179.830 176.870 0.094 0.000 1.072 165 L CA 2.646 57.530 54.840 0.072 0.000 0.755 165 L CB -0.679 41.505 42.059 0.209 0.000 0.888 165 L HN 0.175 nan 8.230 nan 0.000 0.432 166 K N -0.641 119.872 120.400 0.188 0.000 2.089 166 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 166 K C 2.027 178.678 176.600 0.084 0.000 1.048 166 K CA 1.970 58.390 56.287 0.222 0.000 0.926 166 K CB -1.145 31.473 32.500 0.198 0.000 0.714 166 K HN 0.419 nan 8.250 nan 0.000 0.448 167 T N 1.724 116.287 114.554 0.014 0.000 2.652 167 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 167 T C 2.154 176.784 174.700 -0.116 0.000 1.039 167 T CA 1.667 63.743 62.100 -0.039 0.000 1.153 167 T CB -0.456 68.379 68.868 -0.056 0.000 0.863 167 T HN -0.067 nan 8.240 nan 0.000 0.428 168 V N 0.892 120.675 119.914 -0.218 0.000 2.250 168 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 168 V C 2.163 177.922 176.094 -0.559 0.000 1.060 168 V CA 1.977 64.019 62.300 -0.430 0.000 1.030 168 V CB -0.803 30.650 31.823 -0.617 0.000 0.643 168 V HN 0.458 nan 8.190 nan 0.000 0.445 169 F N 0.045 119.828 119.950 -0.279 0.000 2.325 169 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 169 F C 2.088 177.822 175.800 -0.109 0.000 1.090 169 F CA 1.357 59.204 58.000 -0.256 0.000 1.392 169 F CB -0.525 38.181 39.000 -0.491 0.000 1.053 169 F HN 0.211 nan 8.300 nan 0.000 0.521 170 D N -0.027 120.399 120.400 0.043 0.000 2.103 170 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 170 D C 2.152 178.452 176.300 0.000 0.000 0.978 170 D CA 1.038 55.067 54.000 0.048 0.000 0.829 170 D CB -0.208 40.622 40.800 0.050 0.000 0.981 170 D HN 0.079 nan 8.370 nan 0.000 0.464 171 E N 0.546 120.719 120.200 -0.045 0.000 2.153 171 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 171 E C 2.062 178.629 176.600 -0.055 0.000 0.988 171 E CA 0.791 57.160 56.400 -0.051 0.000 0.811 171 E CB -0.279 29.375 29.700 -0.076 0.000 0.746 171 E HN 0.254 nan 8.360 nan 0.000 0.466 172 A N 1.473 124.241 122.820 -0.087 0.000 1.865 172 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 172 A C 2.344 179.913 177.584 -0.025 0.000 1.191 172 A CA 1.326 53.317 52.037 -0.077 0.000 0.623 172 A CB -0.731 18.202 19.000 -0.112 0.000 0.826 172 A HN 0.181 nan 8.150 nan 0.000 0.444 173 I N -0.872 119.703 120.570 0.007 0.000 2.226 173 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 173 I C 2.783 178.905 176.117 0.008 0.000 1.100 173 I CA 1.459 62.772 61.300 0.021 0.000 1.374 173 I CB -0.416 37.614 38.000 0.050 0.000 1.057 173 I HN 0.322 nan 8.210 nan 0.000 0.413 174 R N 0.920 121.423 120.500 0.005 0.000 2.081 174 R HA -0.121 4.218 4.340 -0.000 0.000 0.235 174 R C 2.456 178.756 176.300 -0.001 0.000 1.131 174 R CA 1.413 57.515 56.100 0.004 0.000 0.960 174 R CB -0.541 29.760 30.300 0.002 0.000 0.856 174 R HN 0.347 nan 8.270 nan 0.000 0.436 175 A N 0.701 123.517 122.820 -0.007 0.000 2.032 175 A HA -0.130 4.190 4.320 -0.000 0.000 0.221 175 A C 2.224 179.806 177.584 -0.003 0.000 1.165 175 A CA 1.518 53.553 52.037 -0.005 0.000 0.645 175 A CB -0.264 18.730 19.000 -0.009 0.000 0.807 175 A HN 0.140 nan 8.150 nan 0.000 0.453 176 V N -0.382 119.527 119.914 -0.008 0.000 2.492 176 V HA 0.062 4.182 4.120 -0.000 0.000 0.241 176 V C 1.539 177.631 176.094 -0.004 0.000 1.041 176 V CA 0.332 62.626 62.300 -0.010 0.000 1.057 176 V CB -0.782 31.029 31.823 -0.020 0.000 0.711 176 V HN 0.459 nan 8.190 nan 0.000 0.468 177 L N 0.000 121.223 121.223 -0.001 0.000 2.949 177 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 177 L CA 0.000 54.841 54.840 0.002 0.000 0.813 177 L CB 0.000 42.063 42.059 0.006 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502