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 1br8_1_L DATA FIRST_RESID 8 DATA SEQUENCE cTAKPRDIPM NPMcIYRSXX XXXXXXXXXX XXXXXATNRR VWELSKANSR DATA SEQUENCE FATTFYQHLA DSKNDNDNIF LSPLSISTAF AMTKLGAcND TLQQLMEVFK DATA SEQUENCE FDTISEKTSD QIHFFFAKLN cRLYRKANKS SKLVSANRLF GDKSLTFNET DATA SEQUENCE YQDISELVYG AKLQPLDFKE NAEQSRAAIN KWVSNKTEGR ITDVIPSEAI DATA SEQUENCE NELTVLVLVN TIYFKGLWKS KFSPENTRKE LFYKADGESc SASMMYQEGK DATA SEQUENCE FRYRRVAEGT QVLELPFKGD DITMVLILPK PEKSLAKVEK ELTPEVLQEW DATA SEQUENCE LDELEEMMLV VHMPRFRIED GFSLKEQLQD MGLVDLFSPE KSKLPGIVAE DATA SEQUENCE GRDDLYVSDA FHKAFLEVNE EGSEAAASTA VVIAGRSLXX XXXXXXXNRP DATA SEQUENCE FLVFIREVPL NTIIFMGRVA NPcV 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.081 174.090 -0.014 0.000 1.270 8 c CA 0.000 56.298 56.329 -0.052 0.000 1.963 8 c CB 0.000 42.492 42.510 -0.031 0.000 2.134 9 T N -0.309 114.241 114.554 -0.007 0.000 10.222 9 T HA -0.302 4.049 4.350 0.002 0.000 0.382 9 T C 0.488 175.193 174.700 0.009 0.000 1.698 9 T CA 2.909 65.009 62.100 0.001 0.000 2.662 9 T CB -1.579 67.291 68.868 0.003 0.000 2.712 9 T HN 2.138 nan 8.240 nan 0.000 1.066 10 A N -0.514 122.313 122.820 0.012 0.000 3.445 10 A HA 0.553 4.874 4.320 0.002 0.000 0.184 10 A C 0.099 177.697 177.584 0.023 0.000 1.331 10 A CA 0.804 52.852 52.037 0.018 0.000 1.364 10 A CB 0.577 19.589 19.000 0.021 0.000 1.117 10 A HN 0.322 nan 8.150 nan 0.000 0.502 11 K N 0.538 120.959 120.400 0.036 0.000 2.490 11 K HA 0.143 4.464 4.320 0.002 0.000 0.202 11 K C -3.117 173.540 176.600 0.096 0.000 1.696 11 K CA -0.394 55.924 56.287 0.053 0.000 0.685 11 K CB 0.673 33.201 32.500 0.047 0.000 1.365 11 K HN 0.388 nan 8.250 nan 0.000 0.383 12 P HA 0.053 nan 4.420 nan 0.000 0.264 12 P C -0.227 177.240 177.300 0.279 0.000 1.193 12 P CA -0.087 63.138 63.100 0.209 0.000 0.763 12 P CB 0.559 32.446 31.700 0.311 0.000 0.810 13 R N 2.429 123.013 120.500 0.141 0.000 2.849 13 R HA -0.016 4.325 4.340 0.002 0.000 0.238 13 R C 0.202 176.483 176.300 -0.032 0.000 1.403 13 R CA 0.112 56.264 56.100 0.086 0.000 1.303 13 R CB -0.676 29.645 30.300 0.036 0.000 1.191 13 R HN 0.600 nan 8.270 nan 0.000 0.533 14 D N -0.873 119.467 120.400 -0.100 0.000 2.860 14 D HA -0.231 4.410 4.640 0.002 0.000 0.229 14 D C 0.651 176.690 176.300 -0.434 0.000 1.169 14 D CA 0.642 54.129 54.000 -0.855 0.000 0.737 14 D CB -1.017 38.836 40.800 -1.580 0.000 1.080 14 D HN 0.296 nan 8.370 nan 0.000 0.424 15 I N -0.216 120.244 120.570 -0.183 0.000 2.876 15 I HA 0.025 4.196 4.170 0.002 0.000 0.264 15 I C -0.771 175.288 176.117 -0.097 0.000 1.204 15 I CA -0.003 61.228 61.300 -0.115 0.000 1.485 15 I CB -2.161 35.808 38.000 -0.051 0.000 1.103 15 I HN 0.157 nan 8.210 nan 0.000 0.446 16 P HA 0.068 nan 4.420 nan 0.000 0.271 16 P C 0.228 177.485 177.300 -0.072 0.000 1.244 16 P CA -0.036 63.035 63.100 -0.048 0.000 0.793 16 P CB 0.458 32.154 31.700 -0.007 0.000 0.984 17 M N 0.283 119.851 119.600 -0.052 0.000 2.198 17 M HA 0.147 4.628 4.480 0.002 0.000 0.315 17 M C 0.384 176.649 176.300 -0.058 0.000 1.134 17 M CA 0.709 55.977 55.300 -0.053 0.000 1.171 17 M CB -0.085 32.492 32.600 -0.039 0.000 1.413 17 M HN 0.357 nan 8.290 nan 0.000 0.467 18 N N -0.244 118.423 118.700 -0.056 0.000 2.971 18 N HA 0.182 4.923 4.740 0.002 0.000 0.193 18 N C -2.681 172.802 175.510 -0.045 0.000 1.259 18 N CA -0.469 52.545 53.050 -0.060 0.000 1.656 18 N CB 0.465 38.910 38.487 -0.070 0.000 1.566 18 N HN 0.325 nan 8.380 nan 0.000 0.631 19 P HA 0.289 nan 4.420 nan 0.000 0.288 19 P C -0.220 177.073 177.300 -0.012 0.000 1.291 19 P CA -0.220 62.869 63.100 -0.018 0.000 0.766 19 P CB 0.388 32.080 31.700 -0.013 0.000 1.242 20 M N -1.861 117.737 119.600 -0.002 0.000 4.044 20 M HA -0.138 4.343 4.480 0.002 0.000 0.157 20 M C -1.093 175.215 176.300 0.013 0.000 1.532 20 M CA -0.471 54.830 55.300 0.000 0.000 1.096 20 M CB -2.137 30.458 32.600 -0.008 0.000 1.346 20 M HN 0.646 nan 8.290 nan 0.000 0.193 21 c N 4.311 122.924 118.600 0.021 0.000 1.819 21 c HA -0.179 4.392 4.570 0.002 0.000 0.206 21 c C 0.731 174.865 174.090 0.074 0.000 0.968 21 c CA 0.424 56.778 56.329 0.042 0.000 3.166 21 c CB -2.200 40.332 42.510 0.036 0.000 1.819 21 c HN 0.670 nan 8.230 nan 0.000 0.243 22 I N 4.186 124.801 120.570 0.076 0.000 2.339 22 I HA 0.454 4.625 4.170 0.002 0.000 0.290 22 I C 0.127 176.319 176.117 0.124 0.000 0.994 22 I CA -0.405 60.953 61.300 0.096 0.000 1.191 22 I CB 0.888 38.917 38.000 0.050 0.000 1.343 22 I HN 0.676 nan 8.210 nan 0.000 0.458 23 Y N 7.891 128.222 120.300 0.052 0.000 2.453 23 Y HA 0.718 5.269 4.550 0.001 0.000 0.326 23 Y C -0.554 175.382 175.900 0.061 0.000 1.186 23 Y CA -0.749 57.385 58.100 0.056 0.000 1.200 23 Y CB 1.278 39.779 38.460 0.069 0.000 1.247 23 Y HN 0.522 nan 8.280 nan 0.000 0.482 24 R N 2.794 122.363 120.500 -1.552 0.000 2.594 24 R HA 0.338 4.679 4.340 0.002 0.000 0.265 24 R C -1.039 174.457 176.300 -1.339 0.000 1.070 24 R CA -0.280 55.086 56.100 -1.224 0.000 0.909 24 R CB 1.622 31.659 30.300 -0.437 0.000 1.243 24 R HN 1.022 nan 8.270 nan 0.000 0.455 44 T N 0.163 114.746 114.554 0.048 0.000 3.219 44 T HA 0.013 4.364 4.350 0.002 0.000 0.249 44 T C 1.263 175.978 174.700 0.026 0.000 1.099 44 T CA 0.581 62.706 62.100 0.042 0.000 0.988 44 T CB -0.750 68.162 68.868 0.074 0.000 0.999 44 T HN 0.548 nan 8.240 nan 0.000 0.550 45 N N 2.352 121.075 118.700 0.038 0.000 2.513 45 N HA -0.202 4.539 4.740 0.002 0.000 0.187 45 N C 1.581 177.102 175.510 0.020 0.000 1.056 45 N CA 0.650 53.720 53.050 0.033 0.000 0.907 45 N CB -0.622 37.891 38.487 0.042 0.000 0.954 45 N HN 0.529 nan 8.380 nan 0.000 0.445 46 R N 0.929 121.441 120.500 0.020 0.000 2.211 46 R HA -0.015 4.326 4.340 0.002 0.000 0.240 46 R C 1.816 178.148 176.300 0.054 0.000 1.144 46 R CA 0.947 57.096 56.100 0.081 0.000 0.992 46 R CB -0.025 30.301 30.300 0.044 0.000 0.869 46 R HN 0.277 nan 8.270 nan 0.000 0.462 47 R N -0.485 119.921 120.500 -0.156 0.000 2.092 47 R HA -0.053 4.288 4.340 0.002 0.000 0.231 47 R C 2.225 178.265 176.300 -0.435 0.000 1.119 47 R CA 1.407 57.203 56.100 -0.506 0.000 0.970 47 R CB -0.068 29.546 30.300 -1.143 0.000 0.864 47 R HN 0.099 nan 8.270 nan 0.000 0.440 48 V N -0.305 119.488 119.914 -0.201 0.000 2.379 48 V HA -0.215 3.906 4.120 0.002 0.000 0.245 48 V C 1.865 177.958 176.094 -0.001 0.000 1.044 48 V CA 1.500 63.769 62.300 -0.052 0.000 1.036 48 V CB -0.551 31.288 31.823 0.027 0.000 0.664 48 V HN 0.485 nan 8.190 nan 0.000 0.453 49 W N 1.596 122.836 121.300 -0.101 0.000 2.363 49 W HA -0.173 4.488 4.660 0.001 0.000 0.296 49 W C 2.233 178.713 176.519 -0.066 0.000 1.212 49 W CA 1.913 59.215 57.345 -0.072 0.000 1.260 49 W CB -0.168 29.257 29.460 -0.059 0.000 1.131 49 W HN 0.311 nan 8.180 nan 0.000 0.530 50 E N -0.007 120.056 120.200 -0.228 0.000 2.153 50 E HA -0.245 4.106 4.350 0.002 0.000 0.194 50 E C 2.026 178.457 176.600 -0.282 0.000 0.988 50 E CA 1.373 57.538 56.400 -0.392 0.000 0.811 50 E CB -0.555 29.043 29.700 -0.170 0.000 0.746 50 E HN 0.280 nan 8.360 nan 0.000 0.466 51 L N 1.161 122.277 121.223 -0.178 0.000 2.005 51 L HA -0.189 4.152 4.340 0.002 0.000 0.207 51 L C 2.355 179.128 176.870 -0.161 0.000 1.072 51 L CA 2.263 57.046 54.840 -0.095 0.000 0.744 51 L CB -0.764 41.249 42.059 -0.077 0.000 0.895 51 L HN 0.080 nan 8.230 nan 0.000 0.433 52 S N -0.956 114.618 115.700 -0.209 0.000 2.370 52 S HA -0.302 4.169 4.470 0.002 0.000 0.226 52 S C 2.106 176.581 174.600 -0.209 0.000 1.033 52 S CA 1.531 59.618 58.200 -0.189 0.000 1.011 52 S CB -0.734 62.386 63.200 -0.133 0.000 0.852 52 S HN 0.507 nan 8.310 nan 0.000 0.457 53 K N 1.729 121.905 120.400 -0.374 0.000 1.991 53 K HA -0.071 4.250 4.320 0.002 0.000 0.212 53 K C 2.435 178.917 176.600 -0.197 0.000 1.049 53 K CA 1.394 57.454 56.287 -0.379 0.000 0.932 53 K CB -0.681 31.425 32.500 -0.656 0.000 0.717 53 K HN 0.454 nan 8.250 nan 0.000 0.441 54 A N 1.207 123.929 122.820 -0.163 0.000 2.019 54 A HA -0.176 4.145 4.320 0.002 0.000 0.219 54 A C 1.714 179.280 177.584 -0.029 0.000 1.164 54 A CA 1.750 53.743 52.037 -0.072 0.000 0.644 54 A CB -0.530 18.461 19.000 -0.016 0.000 0.805 54 A HN 0.356 nan 8.150 nan 0.000 0.449 55 N N 0.028 118.712 118.700 -0.028 0.000 2.216 55 N HA -0.055 4.686 4.740 0.002 0.000 0.183 55 N C 1.896 177.469 175.510 0.106 0.000 1.017 55 N CA 1.519 54.591 53.050 0.038 0.000 0.861 55 N CB -0.271 38.199 38.487 -0.028 0.000 0.986 55 N HN 0.438 nan 8.380 nan 0.000 0.428 56 S N 0.352 116.075 115.700 0.038 0.000 2.371 56 S HA -0.039 4.432 4.470 0.002 0.000 0.224 56 S C 1.877 176.514 174.600 0.062 0.000 1.029 56 S CA 0.512 58.746 58.200 0.056 0.000 0.978 56 S CB 0.026 63.228 63.200 0.004 0.000 0.833 56 S HN 0.318 nan 8.310 nan 0.000 0.466 57 R N 0.380 120.895 120.500 0.025 0.000 2.127 57 R HA -0.121 4.220 4.340 0.002 0.000 0.238 57 R C 2.001 178.327 176.300 0.044 0.000 1.134 57 R CA 1.395 57.504 56.100 0.014 0.000 0.975 57 R CB -0.372 29.920 30.300 -0.013 0.000 0.865 57 R HN 0.450 nan 8.270 nan 0.000 0.447 58 F N 0.531 120.442 119.950 -0.066 0.000 2.163 58 F HA 0.054 4.582 4.527 0.002 0.000 0.297 58 F C 2.014 177.818 175.800 0.008 0.000 1.094 58 F CA 1.074 59.017 58.000 -0.096 0.000 1.290 58 F CB -0.491 38.406 39.000 -0.171 0.000 1.017 58 F HN 0.084 nan 8.300 nan 0.000 0.483 59 A N 0.476 123.357 122.820 0.101 0.000 1.859 59 A HA -0.282 4.039 4.320 0.002 0.000 0.217 59 A C 2.339 179.954 177.584 0.051 0.000 1.198 59 A CA 3.218 55.304 52.037 0.082 0.000 0.629 59 A CB -1.766 17.335 19.000 0.169 0.000 0.830 59 A HN 0.557 nan 8.150 nan 0.000 0.446 60 T N -2.936 111.658 114.554 0.067 0.000 2.684 60 T HA -0.180 4.171 4.350 0.002 0.000 0.267 60 T C 1.811 176.543 174.700 0.053 0.000 1.036 60 T CA 2.365 64.515 62.100 0.084 0.000 1.148 60 T CB -1.353 67.549 68.868 0.056 0.000 0.863 60 T HN 0.358 nan 8.240 nan 0.000 0.436 61 T N 1.184 115.722 114.554 -0.026 0.000 2.720 61 T HA -0.015 4.335 4.350 0.002 0.000 0.268 61 T C 1.362 176.044 174.700 -0.029 0.000 1.037 61 T CA 1.472 63.555 62.100 -0.028 0.000 1.144 61 T CB -0.646 68.176 68.868 -0.077 0.000 0.864 61 T HN 0.418 nan 8.240 nan 0.000 0.444 62 F N 0.574 120.277 119.950 -0.412 0.000 2.113 62 F HA -0.042 4.485 4.527 0.001 0.000 0.297 62 F C 2.180 177.871 175.800 -0.182 0.000 1.103 62 F CA 0.798 58.522 58.000 -0.460 0.000 1.248 62 F CB -0.592 37.909 39.000 -0.832 0.000 0.999 62 F HN 0.144 nan 8.300 nan 0.000 0.475 63 Y N 1.322 121.566 120.300 -0.094 0.000 2.114 63 Y HA -0.356 4.195 4.550 0.002 0.000 0.282 63 Y C 2.535 178.317 175.900 -0.196 0.000 1.165 63 Y CA 2.381 60.408 58.100 -0.121 0.000 1.148 63 Y CB -0.734 37.709 38.460 -0.028 0.000 0.972 63 Y HN 0.223 nan 8.280 nan 0.000 0.504 64 Q N -0.927 118.877 119.800 0.006 0.000 2.029 64 Q HA -0.302 4.039 4.340 0.002 0.000 0.209 64 Q C 2.203 178.015 176.000 -0.313 0.000 0.999 64 Q CA 2.009 57.746 55.803 -0.110 0.000 0.857 64 Q CB -0.525 28.150 28.738 -0.105 0.000 0.926 64 Q HN 0.655 nan 8.270 nan 0.000 0.415 65 H N -0.012 118.834 119.070 -0.373 0.000 2.290 65 H HA -0.151 4.406 4.556 0.002 0.000 0.298 65 H C 2.289 177.285 175.328 -0.554 0.000 1.087 65 H CA 1.588 57.373 56.048 -0.439 0.000 1.291 65 H CB -0.306 29.153 29.762 -0.505 0.000 1.369 65 H HN 0.171 nan 8.280 nan 0.000 0.492 66 L N 1.233 122.051 121.223 -0.675 0.000 2.043 66 L HA -0.178 4.163 4.340 0.002 0.000 0.212 66 L C 2.581 179.086 176.870 -0.609 0.000 1.075 66 L CA 1.945 56.321 54.840 -0.773 0.000 0.752 66 L CB -0.920 40.569 42.059 -0.949 0.000 0.891 66 L HN 0.212 nan 8.230 nan 0.000 0.432 67 A N -0.853 121.585 122.820 -0.636 0.000 1.877 67 A HA -0.247 4.074 4.320 0.002 0.000 0.216 67 A C 2.016 179.403 177.584 -0.329 0.000 1.186 67 A CA 1.877 53.600 52.037 -0.523 0.000 0.620 67 A CB -0.994 17.706 19.000 -0.500 0.000 0.822 67 A HN 0.524 nan 8.150 nan 0.000 0.443 68 D N -0.072 120.147 120.400 -0.302 0.000 2.158 68 D HA -0.140 4.501 4.640 0.002 0.000 0.197 68 D C 2.172 178.355 176.300 -0.195 0.000 0.995 68 D CA 1.839 55.703 54.000 -0.226 0.000 0.846 68 D CB -0.252 40.403 40.800 -0.241 0.000 0.941 68 D HN 0.575 nan 8.370 nan 0.000 0.456 69 S N -1.246 114.317 115.700 -0.229 0.000 2.631 69 S HA 0.085 4.556 4.470 0.002 0.000 0.217 69 S C 0.670 175.166 174.600 -0.174 0.000 0.958 69 S CA -0.185 57.904 58.200 -0.187 0.000 0.920 69 S CB 0.338 63.416 63.200 -0.203 0.000 0.776 69 S HN -0.018 nan 8.310 nan 0.000 0.517 70 K N 1.176 121.458 120.400 -0.195 0.000 2.350 70 K HA 0.335 4.656 4.320 0.002 0.000 0.241 70 K C -0.979 175.549 176.600 -0.121 0.000 0.994 70 K CA -0.895 55.296 56.287 -0.161 0.000 0.839 70 K CB 0.939 33.312 32.500 -0.211 0.000 1.244 70 K HN 0.091 nan 8.250 nan 0.000 0.443 71 N N 1.780 120.429 118.700 -0.087 0.000 2.470 71 N HA -0.032 4.709 4.740 0.002 0.000 0.268 71 N C 0.041 175.515 175.510 -0.060 0.000 1.136 71 N CA 0.268 53.281 53.050 -0.062 0.000 0.961 71 N CB 0.951 39.413 38.487 -0.043 0.000 1.067 71 N HN 0.473 nan 8.380 nan 0.000 0.468 72 D N 2.259 122.630 120.400 -0.048 0.000 2.203 72 D HA -0.174 4.467 4.640 0.002 0.000 0.199 72 D C 0.579 176.869 176.300 -0.016 0.000 0.997 72 D CA 1.336 55.317 54.000 -0.031 0.000 0.863 72 D CB 0.254 41.045 40.800 -0.015 0.000 0.928 72 D HN 0.556 nan 8.370 nan 0.000 0.458 73 N N 0.653 119.344 118.700 -0.015 0.000 2.353 73 N HA -0.043 4.698 4.740 0.002 0.000 0.185 73 N C 0.159 175.654 175.510 -0.024 0.000 1.098 73 N CA 0.119 53.166 53.050 -0.005 0.000 0.872 73 N CB 0.418 38.909 38.487 0.006 0.000 0.970 73 N HN 0.178 nan 8.380 nan 0.000 0.467 74 D N 0.833 121.211 120.400 -0.037 0.000 2.339 74 D HA 0.122 4.763 4.640 0.002 0.000 0.245 74 D C -0.099 176.172 176.300 -0.048 0.000 1.115 74 D CA -0.093 53.882 54.000 -0.043 0.000 0.917 74 D CB 0.878 41.652 40.800 -0.044 0.000 1.192 74 D HN 0.013 nan 8.370 nan 0.000 0.428 75 N N 0.571 119.245 118.700 -0.043 0.000 2.371 75 N HA 0.376 5.117 4.740 0.002 0.000 0.243 75 N C -0.500 175.023 175.510 0.021 0.000 1.287 75 N CA 0.233 53.263 53.050 -0.034 0.000 0.911 75 N CB 0.843 39.315 38.487 -0.025 0.000 1.142 75 N HN 0.316 nan 8.380 nan 0.000 0.451 76 I N 0.821 121.441 120.570 0.084 0.000 2.743 76 I HA 0.361 4.532 4.170 0.002 0.000 0.292 76 I C -1.678 174.663 176.117 0.372 0.000 1.343 76 I CA -0.539 60.860 61.300 0.166 0.000 1.038 76 I CB 1.587 39.636 38.000 0.080 0.000 1.311 76 I HN 0.383 nan 8.210 nan 0.000 0.426 77 F N 7.736 127.828 119.950 0.237 0.000 2.635 77 F HA 0.740 5.268 4.527 0.001 0.000 0.314 77 F C -1.824 174.241 175.800 0.442 0.000 1.119 77 F CA -0.629 57.546 58.000 0.292 0.000 1.000 77 F CB 1.720 40.856 39.000 0.227 0.000 1.278 77 F HN 0.243 nan 8.300 nan 0.000 0.446 78 L N 1.575 122.666 121.223 -0.220 0.000 2.963 78 L HA 0.686 5.027 4.340 0.002 0.000 0.273 78 L C -1.601 175.194 176.870 -0.125 0.000 1.078 78 L CA -0.760 54.079 54.840 -0.001 0.000 0.970 78 L CB 0.809 42.938 42.059 0.118 0.000 1.564 78 L HN 0.559 nan 8.230 nan 0.000 0.381 79 S N 0.317 116.032 115.700 0.025 0.000 2.652 79 S HA 0.646 5.117 4.470 0.002 0.000 0.252 79 S C -2.218 172.383 174.600 0.002 0.000 1.219 79 S CA -0.890 57.267 58.200 -0.072 0.000 1.151 79 S CB 1.041 64.162 63.200 -0.132 0.000 1.080 79 S HN 0.565 nan 8.310 nan 0.000 0.481 80 P HA -0.107 nan 4.420 nan 0.000 0.215 80 P C 1.647 179.062 177.300 0.191 0.000 1.153 80 P CA 0.450 63.632 63.100 0.137 0.000 0.853 80 P CB 0.102 31.907 31.700 0.176 0.000 0.788 81 L N 0.345 121.642 121.223 0.122 0.000 1.990 81 L HA -0.224 4.117 4.340 0.002 0.000 0.213 81 L C 2.465 179.476 176.870 0.235 0.000 1.072 81 L CA 2.681 57.625 54.840 0.173 0.000 0.755 81 L CB -1.736 40.378 42.059 0.093 0.000 0.889 81 L HN 0.049 nan 8.230 nan 0.000 0.432 82 S N -0.628 115.173 115.700 0.170 0.000 2.359 82 S HA -0.234 4.237 4.470 0.002 0.000 0.224 82 S C 2.151 176.871 174.600 0.200 0.000 1.035 82 S CA 1.696 60.004 58.200 0.181 0.000 1.018 82 S CB -1.026 62.281 63.200 0.179 0.000 0.876 82 S HN 0.499 nan 8.310 nan 0.000 0.448 83 I N 1.683 122.405 120.570 0.253 0.000 2.248 83 I HA -0.185 3.986 4.170 0.002 0.000 0.248 83 I C 2.602 178.876 176.117 0.262 0.000 1.107 83 I CA 1.583 63.060 61.300 0.294 0.000 1.373 83 I CB -0.519 37.593 38.000 0.188 0.000 1.055 83 I HN 0.364 nan 8.210 nan 0.000 0.418 84 S N -0.430 115.379 115.700 0.181 0.000 2.461 84 S HA -0.081 4.390 4.470 0.002 0.000 0.228 84 S C 1.864 176.517 174.600 0.089 0.000 1.005 84 S CA 1.305 59.571 58.200 0.110 0.000 0.942 84 S CB -0.065 63.313 63.200 0.297 0.000 0.776 84 S HN 0.477 nan 8.310 nan 0.000 0.514 85 T N 1.321 115.893 114.554 0.029 0.000 3.054 85 T HA 0.255 4.606 4.350 0.002 0.000 0.259 85 T C 1.935 176.361 174.700 -0.457 0.000 1.092 85 T CA 0.758 62.647 62.100 -0.352 0.000 1.121 85 T CB -0.010 68.809 68.868 -0.081 0.000 0.912 85 T HN 0.392 nan 8.240 nan 0.000 0.489 86 A N 0.458 123.131 122.820 -0.245 0.000 1.943 86 A HA 0.305 4.626 4.320 0.002 0.000 0.213 86 A C 1.680 178.978 177.584 -0.477 0.000 1.181 86 A CA 0.434 52.279 52.037 -0.320 0.000 0.653 86 A CB -0.642 18.248 19.000 -0.184 0.000 0.833 86 A HN 0.415 nan 8.150 nan 0.000 0.451 87 F N 0.274 119.960 119.950 -0.440 0.000 2.325 87 F HA 0.054 4.582 4.527 0.002 0.000 0.299 87 F C 2.617 178.107 175.800 -0.516 0.000 1.090 87 F CA 0.814 58.465 58.000 -0.581 0.000 1.392 87 F CB -0.095 38.222 39.000 -1.138 0.000 1.053 87 F HN 0.262 nan 8.300 nan 0.000 0.521 88 A N -0.218 122.370 122.820 -0.387 0.000 1.929 88 A HA -0.142 4.179 4.320 0.002 0.000 0.216 88 A C 2.217 179.574 177.584 -0.379 0.000 1.176 88 A CA 1.239 53.068 52.037 -0.346 0.000 0.628 88 A CB -0.594 18.115 19.000 -0.486 0.000 0.816 88 A HN 0.294 nan 8.150 nan 0.000 0.444 89 M N -0.882 118.274 119.600 -0.741 0.000 2.086 89 M HA -0.135 4.346 4.480 0.002 0.000 0.261 89 M C 2.243 178.407 176.300 -0.227 0.000 1.067 89 M CA 2.014 56.960 55.300 -0.590 0.000 1.116 89 M CB -0.803 31.427 32.600 -0.616 0.000 1.348 89 M HN 0.382 nan 8.290 nan 0.000 0.407 90 T N 0.297 114.677 114.554 -0.291 0.000 2.788 90 T HA -0.138 4.213 4.350 0.002 0.000 0.268 90 T C 1.810 176.431 174.700 -0.132 0.000 1.044 90 T CA 1.058 63.017 62.100 -0.234 0.000 1.139 90 T CB -0.189 68.455 68.868 -0.373 0.000 0.867 90 T HN 0.293 nan 8.240 nan 0.000 0.454 91 K N 0.734 121.093 120.400 -0.069 0.000 2.281 91 K HA -0.021 4.300 4.320 0.002 0.000 0.203 91 K C 2.129 178.771 176.600 0.069 0.000 1.046 91 K CA 0.684 56.991 56.287 0.033 0.000 0.938 91 K CB -0.354 32.203 32.500 0.095 0.000 0.737 91 K HN 0.378 nan 8.250 nan 0.000 0.458 92 L N -0.521 120.738 121.223 0.061 0.000 2.013 92 L HA -0.183 4.158 4.340 0.002 0.000 0.212 92 L C 2.118 178.938 176.870 -0.084 0.000 1.073 92 L CA 1.664 56.494 54.840 -0.016 0.000 0.753 92 L CB -0.499 41.617 42.059 0.094 0.000 0.890 92 L HN 0.281 nan 8.230 nan 0.000 0.432 93 G N -1.098 107.564 108.800 -0.231 0.000 3.233 93 G HA2 0.387 4.348 3.960 0.002 0.000 0.227 93 G HA3 0.387 4.348 3.960 0.002 0.000 0.227 93 G C 0.436 175.225 174.900 -0.186 0.000 1.175 93 G CA 0.328 45.219 45.100 -0.349 0.000 0.781 93 G HN 0.341 nan 8.290 nan 0.000 0.542 94 A N -0.874 121.887 122.820 -0.099 0.000 2.287 94 A HA 0.694 5.015 4.320 0.002 0.000 0.273 94 A C -0.411 177.163 177.584 -0.017 0.000 1.091 94 A CA -0.396 51.610 52.037 -0.051 0.000 0.817 94 A CB 1.015 20.003 19.000 -0.020 0.000 1.069 94 A HN 0.469 nan 8.150 nan 0.000 0.492 95 c N 0.860 119.457 118.600 -0.005 0.000 3.239 95 c HA 0.587 5.158 4.570 0.002 0.000 0.329 95 c C -0.026 174.078 174.090 0.024 0.000 1.252 95 c CA -0.337 56.002 56.329 0.016 0.000 1.323 95 c CB 0.457 42.969 42.510 0.003 0.000 1.663 95 c HN 1.205 nan 8.230 nan 0.000 0.487 96 N N 2.254 120.982 118.700 0.045 0.000 1.279 96 N HA -0.190 4.551 4.740 0.002 0.000 0.104 96 N C 0.448 175.973 175.510 0.025 0.000 0.824 96 N CA 1.417 54.496 53.050 0.048 0.000 0.843 96 N CB -0.736 37.772 38.487 0.035 0.000 0.916 96 N HN 0.867 nan 8.380 nan 0.000 0.671 97 D N 0.536 120.947 120.400 0.020 0.000 2.154 97 D HA -0.131 4.510 4.640 0.002 0.000 0.190 97 D C 1.700 177.992 176.300 -0.013 0.000 1.003 97 D CA 2.652 56.652 54.000 0.001 0.000 0.849 97 D CB -0.850 39.959 40.800 0.015 0.000 0.942 97 D HN 0.614 nan 8.370 nan 0.000 0.446 98 T N 0.627 115.182 114.554 0.002 0.000 2.760 98 T HA -0.196 4.155 4.350 0.002 0.000 0.269 98 T C 1.792 176.491 174.700 -0.002 0.000 1.047 98 T CA 0.922 63.024 62.100 0.003 0.000 1.139 98 T CB -0.283 68.584 68.868 -0.002 0.000 0.855 98 T HN 0.066 nan 8.240 nan 0.000 0.471 99 L N 0.553 121.769 121.223 -0.012 0.000 2.131 99 L HA 0.105 4.446 4.340 0.002 0.000 0.206 99 L C 2.405 179.208 176.870 -0.113 0.000 1.087 99 L CA 1.530 56.363 54.840 -0.013 0.000 0.767 99 L CB -0.796 41.279 42.059 0.027 0.000 0.917 99 L HN 0.177 nan 8.230 nan 0.000 0.441 100 Q N -0.478 119.194 119.800 -0.213 0.000 1.985 100 Q HA -0.292 4.049 4.340 0.002 0.000 0.207 100 Q C 2.127 177.987 176.000 -0.233 0.000 0.996 100 Q CA 2.659 58.200 55.803 -0.437 0.000 0.851 100 Q CB -0.261 28.313 28.738 -0.273 0.000 0.921 100 Q HN 0.668 nan 8.270 nan 0.000 0.418 101 Q N 0.173 119.921 119.800 -0.088 0.000 2.197 101 Q HA -0.178 4.163 4.340 0.002 0.000 0.207 101 Q C 2.187 178.221 176.000 0.056 0.000 0.984 101 Q CA 1.079 56.877 55.803 -0.008 0.000 0.869 101 Q CB -0.214 28.542 28.738 0.030 0.000 0.906 101 Q HN 0.387 nan 8.270 nan 0.000 0.426 102 L N -0.192 121.084 121.223 0.088 0.000 2.056 102 L HA -0.150 4.191 4.340 0.002 0.000 0.207 102 L C 2.511 179.555 176.870 0.289 0.000 1.078 102 L CA 0.837 55.811 54.840 0.223 0.000 0.749 102 L CB -0.226 41.934 42.059 0.169 0.000 0.901 102 L HN 0.374 nan 8.230 nan 0.000 0.433 103 M N -0.815 118.901 119.600 0.192 0.000 2.200 103 M HA -0.161 4.320 4.480 0.002 0.000 0.265 103 M C 2.047 178.449 176.300 0.169 0.000 1.066 103 M CA 1.655 57.139 55.300 0.307 0.000 1.127 103 M CB -0.512 32.174 32.600 0.143 0.000 1.379 103 M HN 0.288 nan 8.290 nan 0.000 0.420 104 E N -0.426 119.802 120.200 0.046 0.000 2.033 104 E HA -0.106 4.245 4.350 0.002 0.000 0.189 104 E C 2.068 178.661 176.600 -0.013 0.000 0.979 104 E CA 0.940 57.355 56.400 0.024 0.000 0.802 104 E CB -0.112 29.586 29.700 -0.003 0.000 0.763 104 E HN 0.180 nan 8.360 nan 0.000 0.449 105 V N 1.001 120.905 119.914 -0.015 0.000 2.282 105 V HA -0.255 3.866 4.120 0.002 0.000 0.249 105 V C 1.795 177.753 176.094 -0.228 0.000 1.057 105 V CA 1.749 63.991 62.300 -0.096 0.000 1.032 105 V CB -0.491 31.272 31.823 -0.100 0.000 0.645 105 V HN 0.208 nan 8.190 nan 0.000 0.447 106 F N 0.081 119.836 119.950 -0.324 0.000 2.816 106 F HA 0.170 4.698 4.527 0.002 0.000 0.302 106 F C 1.363 176.704 175.800 -0.764 0.000 1.178 106 F CA 0.155 57.707 58.000 -0.748 0.000 1.421 106 F CB -0.122 38.148 39.000 -1.216 0.000 1.114 106 F HN 0.039 nan 8.300 nan 0.000 0.573 107 K N -1.742 118.496 120.400 -0.270 0.000 3.341 107 K HA -0.237 4.084 4.320 0.002 0.000 0.305 107 K C 0.679 177.256 176.600 -0.038 0.000 1.270 107 K CA 0.571 56.782 56.287 -0.126 0.000 0.897 107 K CB -2.665 29.788 32.500 -0.079 0.000 1.264 107 K HN 0.292 nan 8.250 nan 0.000 0.468 108 F N 1.659 121.683 119.950 0.123 0.000 2.451 108 F HA -0.080 4.448 4.527 0.002 0.000 0.299 108 F C 1.951 177.832 175.800 0.135 0.000 1.101 108 F CA 1.346 59.419 58.000 0.121 0.000 1.436 108 F CB -0.328 38.748 39.000 0.126 0.000 1.074 108 F HN 0.143 nan 8.300 nan 0.000 0.553 109 D N -0.644 119.929 120.400 0.288 0.000 2.338 109 D HA -0.080 4.561 4.640 0.002 0.000 0.239 109 D C 1.362 177.763 176.300 0.169 0.000 1.095 109 D CA 1.001 55.159 54.000 0.263 0.000 0.888 109 D CB -1.173 39.785 40.800 0.263 0.000 0.899 109 D HN 0.362 nan 8.370 nan 0.000 0.525 110 T N -2.443 112.192 114.554 0.134 0.000 3.129 110 T HA 0.307 4.658 4.350 0.002 0.000 0.267 110 T C 0.963 175.695 174.700 0.054 0.000 1.018 110 T CA -0.530 61.612 62.100 0.070 0.000 0.903 110 T CB -0.245 68.637 68.868 0.022 0.000 1.067 110 T HN 0.079 nan 8.240 nan 0.000 0.549 111 I N 0.195 120.824 120.570 0.098 0.000 4.019 111 I HA 0.369 4.540 4.170 0.002 0.000 0.257 111 I C 1.896 178.050 176.117 0.063 0.000 1.421 111 I CA -1.040 60.301 61.300 0.069 0.000 0.967 111 I CB 0.135 38.211 38.000 0.128 0.000 1.591 111 I HN -0.049 nan 8.210 nan 0.000 0.671 112 S N -0.380 115.344 115.700 0.040 0.000 2.377 112 S HA -0.179 4.292 4.470 0.002 0.000 0.224 112 S C 0.271 174.918 174.600 0.078 0.000 1.042 112 S CA 1.750 59.978 58.200 0.047 0.000 1.086 112 S CB -0.171 63.043 63.200 0.024 0.000 0.995 112 S HN 0.641 nan 8.310 nan 0.000 0.428 113 E N -1.607 118.662 120.200 0.115 0.000 2.365 113 E HA 0.145 4.496 4.350 0.002 0.000 0.280 113 E C -1.789 174.852 176.600 0.069 0.000 1.188 113 E CA -0.468 55.978 56.400 0.076 0.000 0.931 113 E CB 0.520 30.251 29.700 0.052 0.000 1.201 113 E HN 0.258 nan 8.360 nan 0.000 0.423 114 K N 1.352 121.757 120.400 0.009 0.000 3.908 114 K HA -0.207 4.114 4.320 0.002 0.000 0.279 114 K C -1.159 175.447 176.600 0.010 0.000 0.889 114 K CA 1.679 57.945 56.287 -0.034 0.000 0.974 114 K CB -1.723 30.749 32.500 -0.047 0.000 1.646 114 K HN 0.578 nan 8.250 nan 0.000 0.435 115 T N -1.200 113.377 114.554 0.037 0.000 3.856 115 T HA 0.009 4.360 4.350 0.002 0.000 0.163 115 T C 0.582 175.336 174.700 0.089 0.000 0.503 115 T CA -0.227 61.906 62.100 0.054 0.000 0.915 115 T CB -0.560 68.330 68.868 0.037 0.000 1.363 115 T HN 0.556 nan 8.240 nan 0.000 0.523 116 S N 0.892 116.673 115.700 0.135 0.000 2.493 116 S HA -0.189 4.282 4.470 0.002 0.000 0.243 116 S C 1.563 176.264 174.600 0.168 0.000 0.991 116 S CA 1.345 59.645 58.200 0.166 0.000 0.957 116 S CB -0.425 62.919 63.200 0.241 0.000 0.756 116 S HN 0.853 nan 8.310 nan 0.000 0.521 117 D N 0.391 120.886 120.400 0.157 0.000 2.327 117 D HA -0.075 4.566 4.640 0.002 0.000 0.205 117 D C 1.897 178.275 176.300 0.128 0.000 0.989 117 D CA 0.335 54.461 54.000 0.210 0.000 0.873 117 D CB -0.409 40.428 40.800 0.061 0.000 0.955 117 D HN 0.528 nan 8.370 nan 0.000 0.515 118 Q N 0.547 120.329 119.800 -0.030 0.000 2.212 118 Q HA 0.026 4.367 4.340 0.002 0.000 0.199 118 Q C 2.505 178.200 176.000 -0.509 0.000 0.950 118 Q CA 0.183 55.825 55.803 -0.268 0.000 0.863 118 Q CB 0.088 28.684 28.738 -0.237 0.000 0.944 118 Q HN 0.376 nan 8.270 nan 0.000 0.465 119 I N 0.274 120.702 120.570 -0.236 0.000 2.151 119 I HA -0.372 3.799 4.170 0.002 0.000 0.243 119 I C 1.616 177.612 176.117 -0.202 0.000 1.080 119 I CA 1.634 62.837 61.300 -0.161 0.000 1.339 119 I CB -0.313 37.497 38.000 -0.316 0.000 1.039 119 I HN 0.359 nan 8.210 nan 0.000 0.409 120 H N -0.028 118.978 119.070 -0.106 0.000 2.426 120 H HA -0.242 4.315 4.556 0.002 0.000 0.298 120 H C 2.080 177.305 175.328 -0.173 0.000 1.107 120 H CA 2.089 58.068 56.048 -0.115 0.000 1.298 120 H CB -0.678 29.002 29.762 -0.138 0.000 1.377 120 H HN 0.497 nan 8.280 nan 0.000 0.519 121 F N 1.443 121.232 119.950 -0.268 0.000 2.084 121 F HA -0.195 4.333 4.527 0.002 0.000 0.296 121 F C 2.031 177.730 175.800 -0.167 0.000 1.111 121 F CA 1.075 58.888 58.000 -0.312 0.000 1.224 121 F CB -0.542 38.155 39.000 -0.505 0.000 0.991 121 F HN -0.109 nan 8.300 nan 0.000 0.471 122 F N -0.733 119.281 119.950 0.107 0.000 2.102 122 F HA -0.159 4.369 4.527 0.002 0.000 0.298 122 F C 2.457 178.258 175.800 0.001 0.000 1.105 122 F CA 1.066 59.072 58.000 0.010 0.000 1.239 122 F CB -1.856 37.185 39.000 0.068 0.000 0.991 122 F HN -0.022 nan 8.300 nan 0.000 0.474 123 F N 0.194 120.195 119.950 0.086 0.000 2.408 123 F HA -0.056 4.472 4.527 0.002 0.000 0.300 123 F C 2.144 177.935 175.800 -0.016 0.000 1.090 123 F CA 0.501 58.543 58.000 0.070 0.000 1.427 123 F CB 0.056 39.125 39.000 0.115 0.000 1.070 123 F HN -0.022 nan 8.300 nan 0.000 0.549 124 A N -0.991 121.864 122.820 0.058 0.000 2.195 124 A HA 0.049 4.370 4.320 0.002 0.000 0.210 124 A C 2.001 179.516 177.584 -0.114 0.000 1.165 124 A CA 0.186 52.161 52.037 -0.102 0.000 0.806 124 A CB -0.086 18.745 19.000 -0.281 0.000 0.847 124 A HN 0.118 nan 8.150 nan 0.000 0.482 125 K N -0.688 119.641 120.400 -0.118 0.000 2.141 125 K HA 0.110 4.431 4.320 0.002 0.000 0.202 125 K C 1.801 178.395 176.600 -0.010 0.000 1.045 125 K CA 0.596 56.816 56.287 -0.111 0.000 0.971 125 K CB -0.638 31.793 32.500 -0.115 0.000 0.795 125 K HN 0.388 nan 8.250 nan 0.000 0.459 126 L N 2.842 124.083 121.223 0.030 0.000 1.970 126 L HA -0.192 4.149 4.340 0.002 0.000 0.212 126 L C 1.422 178.304 176.870 0.019 0.000 1.071 126 L CA 1.952 56.795 54.840 0.006 0.000 0.751 126 L CB -0.925 41.093 42.059 -0.067 0.000 0.889 126 L HN 0.113 nan 8.230 nan 0.000 0.432 127 N N -1.016 117.781 118.700 0.161 0.000 2.289 127 N HA -0.182 4.559 4.740 0.002 0.000 0.184 127 N C 1.916 177.515 175.510 0.148 0.000 1.016 127 N CA 1.491 54.672 53.050 0.218 0.000 0.872 127 N CB -1.093 37.696 38.487 0.503 0.000 0.973 127 N HN 0.449 nan 8.380 nan 0.000 0.433 128 c N 0.978 119.634 118.600 0.093 0.000 2.446 128 c HA 0.011 4.582 4.570 0.002 0.000 0.277 128 c C 2.557 176.666 174.090 0.031 0.000 1.275 128 c CA 0.442 56.809 56.329 0.062 0.000 1.727 128 c CB -0.613 41.901 42.510 0.006 0.000 2.010 128 c HN 0.501 nan 8.230 nan 0.000 0.486 129 R N 0.162 120.657 120.500 -0.008 0.000 2.093 129 R HA 0.029 4.369 4.340 0.002 0.000 0.224 129 R C 2.114 178.381 176.300 -0.056 0.000 1.101 129 R CA 0.900 56.989 56.100 -0.017 0.000 0.979 129 R CB -0.444 29.846 30.300 -0.017 0.000 0.877 129 R HN 0.474 nan 8.270 nan 0.000 0.441 130 L N -0.138 120.990 121.223 -0.159 0.000 1.955 130 L HA -0.216 4.125 4.340 0.002 0.000 0.213 130 L C 1.967 178.661 176.870 -0.293 0.000 1.072 130 L CA 1.753 56.385 54.840 -0.346 0.000 0.755 130 L CB -0.411 41.191 42.059 -0.761 0.000 0.888 130 L HN 0.207 nan 8.230 nan 0.000 0.432 131 Y N -1.423 118.927 120.300 0.083 0.000 2.482 131 Y HA 0.133 4.684 4.550 0.002 0.000 0.270 131 Y C 0.851 176.792 175.900 0.069 0.000 1.152 131 Y CA -0.244 57.907 58.100 0.086 0.000 1.292 131 Y CB 0.201 38.717 38.460 0.093 0.000 1.070 131 Y HN -0.015 nan 8.280 nan 0.000 0.528 132 R N 1.802 122.393 120.500 0.152 0.000 2.423 132 R HA 0.236 4.577 4.340 0.002 0.000 0.293 132 R C -0.793 175.550 176.300 0.072 0.000 1.196 132 R CA -0.312 55.851 56.100 0.106 0.000 1.262 132 R CB 0.400 30.751 30.300 0.085 0.000 1.116 132 R HN 0.091 nan 8.270 nan 0.000 0.566 133 K N 1.422 121.868 120.400 0.078 0.000 2.263 133 K HA 0.234 4.555 4.320 0.002 0.000 0.282 133 K C 0.435 177.068 176.600 0.054 0.000 1.089 133 K CA -0.203 56.122 56.287 0.063 0.000 0.907 133 K CB 1.594 34.139 32.500 0.075 0.000 1.148 133 K HN 0.424 nan 8.250 nan 0.000 0.470 134 A N 3.845 126.691 122.820 0.044 0.000 2.543 134 A HA 0.062 4.383 4.320 0.002 0.000 0.258 134 A C 0.269 177.877 177.584 0.039 0.000 1.391 134 A CA 0.159 52.219 52.037 0.038 0.000 1.066 134 A CB -0.695 18.324 19.000 0.032 0.000 0.972 134 A HN 0.913 nan 8.150 nan 0.000 0.560 135 N N -0.793 117.935 118.700 0.046 0.000 2.113 135 N HA 0.078 4.819 4.740 0.002 0.000 0.236 135 N C 0.280 175.823 175.510 0.054 0.000 1.263 135 N CA 0.118 53.197 53.050 0.048 0.000 0.831 135 N CB 0.278 38.795 38.487 0.050 0.000 1.259 135 N HN 0.318 nan 8.380 nan 0.000 0.469 136 K N -0.637 119.799 120.400 0.060 0.000 3.547 136 K HA -0.226 4.095 4.320 0.002 0.000 0.309 136 K C 0.618 177.260 176.600 0.071 0.000 1.324 136 K CA 0.918 57.242 56.287 0.062 0.000 0.988 136 K CB -1.763 30.767 32.500 0.050 0.000 1.261 136 K HN 0.091 nan 8.250 nan 0.000 0.444 137 S N 0.848 116.596 115.700 0.081 0.000 2.557 137 S HA -0.136 4.335 4.470 0.002 0.000 0.225 137 S C 1.024 175.685 174.600 0.102 0.000 1.092 137 S CA 1.303 59.560 58.200 0.094 0.000 1.310 137 S CB -0.103 63.162 63.200 0.109 0.000 1.147 137 S HN 0.384 nan 8.310 nan 0.000 0.402 138 S N 0.926 116.702 115.700 0.126 0.000 2.687 138 S HA 0.407 4.878 4.470 0.002 0.000 0.283 138 S C -0.175 174.509 174.600 0.141 0.000 1.170 138 S CA -0.742 57.535 58.200 0.128 0.000 1.008 138 S CB 1.211 64.528 63.200 0.195 0.000 1.026 138 S HN 0.376 nan 8.310 nan 0.000 0.541 139 K N 1.398 121.864 120.400 0.110 0.000 2.276 139 K HA 0.425 4.746 4.320 0.002 0.000 0.285 139 K C -1.555 175.222 176.600 0.295 0.000 1.062 139 K CA -0.383 56.003 56.287 0.165 0.000 0.918 139 K CB 0.194 32.778 32.500 0.141 0.000 1.055 139 K HN 0.372 nan 8.250 nan 0.000 0.477 140 L N 6.325 127.741 121.223 0.322 0.000 2.518 140 L HA 0.303 4.644 4.340 0.002 0.000 0.262 140 L C -1.644 175.497 176.870 0.451 0.000 0.982 140 L CA -0.605 54.488 54.840 0.422 0.000 0.873 140 L CB 1.701 43.982 42.059 0.370 0.000 1.198 140 L HN 0.381 nan 8.230 nan 0.000 0.427 141 V N 1.182 121.300 119.914 0.340 0.000 2.577 141 V HA 0.885 5.006 4.120 0.002 0.000 0.303 141 V C -0.311 175.694 176.094 -0.149 0.000 1.042 141 V CA -0.321 62.047 62.300 0.113 0.000 0.872 141 V CB 1.501 33.376 31.823 0.086 0.000 0.998 141 V HN 0.680 nan 8.190 nan 0.000 0.423 142 S N 3.088 118.417 115.700 -0.618 0.000 2.718 142 S HA 0.973 5.444 4.470 0.002 0.000 0.300 142 S C -0.210 174.226 174.600 -0.272 0.000 1.117 142 S CA 0.073 57.908 58.200 -0.608 0.000 1.002 142 S CB 1.717 64.161 63.200 -1.259 0.000 1.092 142 S HN 2.436 nan 8.310 nan 0.000 0.542 143 A N 3.063 125.816 122.820 -0.110 0.000 2.508 143 A HA 0.436 4.757 4.320 0.002 0.000 0.297 143 A C -0.799 176.936 177.584 0.251 0.000 1.036 143 A CA -0.879 51.194 52.037 0.059 0.000 0.957 143 A CB 0.331 19.349 19.000 0.030 0.000 1.428 143 A HN 0.774 nan 8.150 nan 0.000 0.393 144 N N 1.223 120.022 118.700 0.165 0.000 2.448 144 N HA 0.784 5.525 4.740 0.002 0.000 0.274 144 N C 0.004 175.498 175.510 -0.027 0.000 1.239 144 N CA -0.414 52.695 53.050 0.098 0.000 0.982 144 N CB 1.443 39.924 38.487 -0.011 0.000 1.199 144 N HN 0.816 nan 8.380 nan 0.000 0.576 145 R N -0.130 120.219 120.500 -0.252 0.000 3.329 145 R HA 0.232 4.573 4.340 0.002 0.000 0.251 145 R C -1.945 173.978 176.300 -0.629 0.000 1.023 145 R CA -0.465 55.267 56.100 -0.613 0.000 1.009 145 R CB 0.487 30.037 30.300 -1.250 0.000 1.250 145 R HN 0.455 nan 8.270 nan 0.000 0.518 146 L N 3.207 123.986 121.223 -0.740 0.000 2.344 146 L HA 0.646 4.987 4.340 0.002 0.000 0.272 146 L C -0.743 175.604 176.870 -0.872 0.000 1.035 146 L CA -0.852 53.644 54.840 -0.574 0.000 0.807 146 L CB 1.319 43.103 42.059 -0.459 0.000 1.237 146 L HN 0.560 nan 8.230 nan 0.000 0.442 147 F N 0.269 120.094 119.950 -0.208 0.000 2.931 147 F HA 0.402 4.929 4.527 0.001 0.000 0.375 147 F C 0.689 176.518 175.800 0.049 0.000 1.243 147 F CA -0.576 57.350 58.000 -0.122 0.000 1.206 147 F CB 1.274 40.253 39.000 -0.035 0.000 1.643 147 F HN 0.444 nan 8.300 nan 0.000 0.593 148 G N 0.180 108.956 108.800 -0.040 0.000 2.562 148 G HA2 0.281 4.242 3.960 0.002 0.000 0.275 148 G HA3 0.281 4.242 3.960 0.002 0.000 0.275 148 G C -1.037 174.078 174.900 0.359 0.000 1.196 148 G CA -0.385 44.748 45.100 0.055 0.000 0.908 148 G HN 0.369 nan 8.290 nan 0.000 0.524 149 D N -0.727 120.094 120.400 0.701 0.000 2.390 149 D HA 0.120 4.761 4.640 0.002 0.000 0.249 149 D C 1.469 177.919 176.300 0.251 0.000 1.144 149 D CA -0.057 54.181 54.000 0.397 0.000 0.880 149 D CB 1.001 42.068 40.800 0.444 0.000 1.182 149 D HN 0.296 nan 8.370 nan 0.000 0.451 150 K N 1.099 121.539 120.400 0.068 0.000 2.281 150 K HA -0.126 4.195 4.320 0.002 0.000 0.203 150 K C 1.670 178.293 176.600 0.039 0.000 1.046 150 K CA 1.190 57.504 56.287 0.045 0.000 0.938 150 K CB 0.032 32.522 32.500 -0.017 0.000 0.737 150 K HN 0.462 nan 8.250 nan 0.000 0.458 151 S N 0.137 115.855 115.700 0.029 0.000 2.478 151 S HA 0.074 4.545 4.470 0.002 0.000 0.222 151 S C 0.927 175.484 174.600 -0.072 0.000 1.008 151 S CA -0.217 57.976 58.200 -0.011 0.000 0.928 151 S CB -0.123 63.076 63.200 -0.002 0.000 0.781 151 S HN 0.046 nan 8.310 nan 0.000 0.518 152 L N 1.730 122.866 121.223 -0.145 0.000 2.439 152 L HA 0.361 4.701 4.340 0.002 0.000 0.261 152 L C -0.094 176.497 176.870 -0.464 0.000 1.153 152 L CA -0.329 54.276 54.840 -0.392 0.000 0.808 152 L CB 0.631 42.264 42.059 -0.710 0.000 1.126 152 L HN 0.045 nan 8.230 nan 0.000 0.460 153 T N 2.178 116.476 114.554 -0.427 0.000 2.929 153 T HA 0.409 4.760 4.350 0.002 0.000 0.331 153 T C -0.235 174.288 174.700 -0.297 0.000 1.120 153 T CA -0.293 61.653 62.100 -0.255 0.000 0.973 153 T CB -0.345 68.447 68.868 -0.127 0.000 1.036 153 T HN 0.105 nan 8.240 nan 0.000 0.502 154 F N 2.240 122.206 119.950 0.027 0.000 2.410 154 F HA 0.235 4.763 4.527 0.002 0.000 0.334 154 F C 1.355 177.190 175.800 0.058 0.000 1.134 154 F CA -0.869 57.165 58.000 0.057 0.000 1.227 154 F CB 0.457 39.504 39.000 0.079 0.000 1.194 154 F HN 0.403 nan 8.300 nan 0.000 0.571 155 N N 1.551 120.418 118.700 0.279 0.000 2.454 155 N HA -0.057 4.684 4.740 0.002 0.000 0.260 155 N C 0.892 176.503 175.510 0.169 0.000 1.218 155 N CA -0.022 53.136 53.050 0.181 0.000 0.904 155 N CB 0.568 39.160 38.487 0.174 0.000 1.065 155 N HN 0.658 nan 8.380 nan 0.000 0.462 156 E N 0.923 121.177 120.200 0.089 0.000 2.072 156 E HA -0.182 4.169 4.350 0.002 0.000 0.191 156 E C 1.728 178.340 176.600 0.019 0.000 0.985 156 E CA 1.728 58.153 56.400 0.042 0.000 0.801 156 E CB 0.048 29.760 29.700 0.021 0.000 0.750 156 E HN 0.850 nan 8.360 nan 0.000 0.452 157 T N -0.593 113.983 114.554 0.038 0.000 2.708 157 T HA -0.245 4.106 4.350 0.002 0.000 0.266 157 T C 1.989 176.708 174.700 0.033 0.000 1.037 157 T CA 1.319 63.432 62.100 0.021 0.000 1.146 157 T CB -0.803 68.081 68.868 0.026 0.000 0.865 157 T HN 0.223 nan 8.240 nan 0.000 0.435 158 Y N 2.129 122.407 120.300 -0.038 0.000 2.097 158 Y HA -0.185 4.366 4.550 0.001 0.000 0.282 158 Y C 2.819 178.679 175.900 -0.067 0.000 1.152 158 Y CA 1.925 59.993 58.100 -0.054 0.000 1.136 158 Y CB -0.906 37.534 38.460 -0.033 0.000 0.975 158 Y HN 0.323 nan 8.280 nan 0.000 0.498 159 Q N -0.194 119.408 119.800 -0.330 0.000 2.135 159 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 159 Q C 1.515 177.326 176.000 -0.316 0.000 0.981 159 Q CA 2.051 57.588 55.803 -0.445 0.000 0.856 159 Q CB -0.162 28.448 28.738 -0.213 0.000 0.902 159 Q HN 0.580 nan 8.270 nan 0.000 0.425 160 D N 0.067 120.354 120.400 -0.189 0.000 2.162 160 D HA -0.070 4.571 4.640 0.002 0.000 0.203 160 D C 1.939 178.153 176.300 -0.144 0.000 0.967 160 D CA 0.771 54.687 54.000 -0.139 0.000 0.840 160 D CB -0.086 40.664 40.800 -0.083 0.000 0.972 160 D HN 0.344 nan 8.370 nan 0.000 0.482 161 I N 1.071 121.554 120.570 -0.144 0.000 2.179 161 I HA -0.247 3.924 4.170 0.002 0.000 0.242 161 I C 2.290 178.313 176.117 -0.157 0.000 1.088 161 I CA 0.818 62.039 61.300 -0.132 0.000 1.357 161 I CB -0.187 37.749 38.000 -0.108 0.000 1.051 161 I HN -0.100 nan 8.210 nan 0.000 0.409 162 S N 0.120 115.689 115.700 -0.219 0.000 2.387 162 S HA -0.281 4.190 4.470 0.002 0.000 0.230 162 S C 1.904 176.420 174.600 -0.139 0.000 1.035 162 S CA 1.696 59.791 58.200 -0.176 0.000 1.014 162 S CB -0.357 62.607 63.200 -0.393 0.000 0.836 162 S HN 0.485 nan 8.310 nan 0.000 0.466 163 E N 0.267 120.360 120.200 -0.179 0.000 2.152 163 E HA -0.083 4.268 4.350 0.002 0.000 0.192 163 E C 1.959 178.497 176.600 -0.104 0.000 0.983 163 E CA 0.508 56.824 56.400 -0.140 0.000 0.818 163 E CB -0.048 29.564 29.700 -0.147 0.000 0.758 163 E HN 0.336 nan 8.360 nan 0.000 0.467 164 L N -0.054 121.103 121.223 -0.109 0.000 2.022 164 L HA -0.095 4.246 4.340 0.002 0.000 0.204 164 L C 2.175 178.972 176.870 -0.122 0.000 1.076 164 L CA 1.272 56.056 54.840 -0.094 0.000 0.749 164 L CB -0.486 41.524 42.059 -0.081 0.000 0.903 164 L HN 0.010 nan 8.230 nan 0.000 0.439 165 V N -0.937 118.865 119.914 -0.187 0.000 2.221 165 V HA -0.295 3.826 4.120 0.002 0.000 0.242 165 V C 2.091 177.943 176.094 -0.404 0.000 1.041 165 V CA 2.011 64.098 62.300 -0.354 0.000 0.995 165 V CB -1.072 30.414 31.823 -0.562 0.000 0.635 165 V HN 0.429 nan 8.190 nan 0.000 0.448 166 Y N 0.981 121.230 120.300 -0.086 0.000 2.490 166 Y HA 0.439 4.990 4.550 0.001 0.000 0.281 166 Y C 1.905 177.753 175.900 -0.086 0.000 1.174 166 Y CA 0.239 58.282 58.100 -0.096 0.000 1.295 166 Y CB -0.646 37.727 38.460 -0.146 0.000 1.062 166 Y HN 0.414 nan 8.280 nan 0.000 0.522 167 G N 0.787 109.585 108.800 -0.003 0.000 2.283 167 G HA2 -0.207 3.754 3.960 0.002 0.000 0.280 167 G HA3 -0.207 3.754 3.960 0.002 0.000 0.280 167 G C 0.135 175.007 174.900 -0.047 0.000 1.029 167 G CA 0.218 45.302 45.100 -0.026 0.000 0.840 167 G HN 0.649 nan 8.290 nan 0.000 0.505 168 A N 0.219 122.988 122.820 -0.085 0.000 2.366 168 A HA 0.651 4.972 4.320 0.002 0.000 0.322 168 A C 0.637 178.062 177.584 -0.264 0.000 1.397 168 A CA -0.374 51.557 52.037 -0.176 0.000 0.984 168 A CB 0.433 19.318 19.000 -0.192 0.000 1.149 168 A HN 0.406 nan 8.150 nan 0.000 0.540 169 K N 1.760 121.992 120.400 -0.280 0.000 2.350 169 K HA 0.199 4.520 4.320 0.002 0.000 0.279 169 K C -0.411 175.925 176.600 -0.439 0.000 1.027 169 K CA -0.113 55.990 56.287 -0.306 0.000 0.969 169 K CB 1.133 33.487 32.500 -0.245 0.000 0.954 169 K HN 0.705 nan 8.250 nan 0.000 0.474 170 L N 4.106 125.090 121.223 -0.398 0.000 2.363 170 L HA 0.056 4.397 4.340 0.002 0.000 0.286 170 L C -0.092 176.531 176.870 -0.412 0.000 1.106 170 L CA -0.092 54.474 54.840 -0.457 0.000 0.859 170 L CB 0.318 42.121 42.059 -0.426 0.000 1.223 170 L HN 0.594 nan 8.230 nan 0.000 0.446 171 Q N 7.203 126.673 119.800 -0.549 0.000 2.294 171 Q HA 0.363 4.704 4.340 0.002 0.000 0.257 171 Q C -2.328 173.537 176.000 -0.226 0.000 0.955 171 Q CA -1.866 53.698 55.803 -0.399 0.000 0.936 171 Q CB 1.295 29.705 28.738 -0.547 0.000 1.188 171 Q HN 0.363 nan 8.270 nan 0.000 0.420 172 P HA 0.130 nan 4.420 nan 0.000 0.271 172 P C -1.220 176.008 177.300 -0.120 0.000 1.216 172 P CA -0.014 63.033 63.100 -0.088 0.000 0.771 172 P CB 0.685 32.353 31.700 -0.053 0.000 0.864 173 L N 2.659 123.738 121.223 -0.239 0.000 2.422 173 L HA 0.379 4.720 4.340 0.002 0.000 0.264 173 L C -0.175 176.347 176.870 -0.581 0.000 0.984 173 L CA -0.478 54.078 54.840 -0.473 0.000 0.819 173 L CB 2.210 43.786 42.059 -0.805 0.000 1.330 173 L HN 0.180 nan 8.230 nan 0.000 0.410 174 D N 1.801 121.959 120.400 -0.404 0.000 2.494 174 D HA 0.166 4.807 4.640 0.002 0.000 0.217 174 D C 0.493 176.677 176.300 -0.194 0.000 1.153 174 D CA 0.093 53.953 54.000 -0.234 0.000 0.954 174 D CB 0.231 40.965 40.800 -0.110 0.000 1.034 174 D HN 0.255 nan 8.370 nan 0.000 0.518 175 F N 1.538 121.507 119.950 0.032 0.000 2.335 175 F HA 0.135 4.663 4.527 0.002 0.000 0.296 175 F C 2.332 178.144 175.800 0.020 0.000 1.091 175 F CA 0.418 58.432 58.000 0.023 0.000 1.399 175 F CB -0.170 38.850 39.000 0.032 0.000 1.067 175 F HN 0.238 nan 8.300 nan 0.000 0.520 176 K N 0.065 120.578 120.400 0.189 0.000 2.280 176 K HA -0.130 4.191 4.320 0.002 0.000 0.202 176 K C 0.767 177.410 176.600 0.071 0.000 1.047 176 K CA 1.437 57.791 56.287 0.112 0.000 0.942 176 K CB -0.069 32.479 32.500 0.079 0.000 0.739 176 K HN 0.350 nan 8.250 nan 0.000 0.457 177 E N -1.357 118.876 120.200 0.055 0.000 2.753 177 E HA 0.123 4.474 4.350 0.002 0.000 0.218 177 E C -0.485 176.130 176.600 0.026 0.000 0.956 177 E CA -0.068 56.352 56.400 0.033 0.000 1.244 177 E CB 0.888 30.598 29.700 0.017 0.000 1.114 177 E HN 0.033 nan 8.360 nan 0.000 0.530 178 N N 0.030 118.750 118.700 0.033 0.000 2.581 178 N HA 0.145 4.886 4.740 0.002 0.000 0.274 178 N C 0.330 175.866 175.510 0.043 0.000 1.629 178 N CA 0.319 53.381 53.050 0.019 0.000 0.884 178 N CB 1.098 39.577 38.487 -0.014 0.000 1.423 178 N HN 0.075 nan 8.380 nan 0.000 0.507 179 A N 0.622 123.503 122.820 0.101 0.000 1.948 179 A HA -0.218 4.103 4.320 0.002 0.000 0.220 179 A C 1.991 179.635 177.584 0.100 0.000 1.177 179 A CA 1.759 53.898 52.037 0.170 0.000 0.636 179 A CB -0.228 18.863 19.000 0.152 0.000 0.815 179 A HN 0.544 nan 8.150 nan 0.000 0.449 180 E N -0.264 119.967 120.200 0.052 0.000 2.012 180 E HA -0.291 4.060 4.350 0.002 0.000 0.197 180 E C 2.148 178.753 176.600 0.008 0.000 1.007 180 E CA 1.683 58.097 56.400 0.024 0.000 0.816 180 E CB -0.282 29.426 29.700 0.014 0.000 0.762 180 E HN 0.771 nan 8.360 nan 0.000 0.451 181 Q N 0.003 119.802 119.800 -0.001 0.000 2.226 181 Q HA -0.099 4.242 4.340 0.002 0.000 0.204 181 Q C 2.376 178.356 176.000 -0.033 0.000 0.975 181 Q CA 1.322 57.114 55.803 -0.018 0.000 0.866 181 Q CB 0.060 28.784 28.738 -0.022 0.000 0.915 181 Q HN 0.195 nan 8.270 nan 0.000 0.440 182 S N 0.697 116.383 115.700 -0.023 0.000 2.368 182 S HA -0.184 4.287 4.470 0.002 0.000 0.225 182 S C 1.804 176.395 174.600 -0.015 0.000 1.030 182 S CA 1.226 59.401 58.200 -0.042 0.000 0.999 182 S CB -0.182 63.030 63.200 0.021 0.000 0.844 182 S HN 0.348 nan 8.310 nan 0.000 0.459 183 R N 1.333 121.845 120.500 0.019 0.000 2.062 183 R HA -0.034 4.307 4.340 0.002 0.000 0.231 183 R C 2.371 178.632 176.300 -0.066 0.000 1.136 183 R CA 1.339 57.425 56.100 -0.023 0.000 0.948 183 R CB -0.561 29.729 30.300 -0.017 0.000 0.845 183 R HN 0.356 nan 8.270 nan 0.000 0.430 184 A N 0.575 123.367 122.820 -0.046 0.000 2.024 184 A HA -0.118 4.203 4.320 0.002 0.000 0.220 184 A C 2.263 179.817 177.584 -0.051 0.000 1.164 184 A CA 1.707 53.717 52.037 -0.044 0.000 0.643 184 A CB -0.618 18.364 19.000 -0.029 0.000 0.806 184 A HN 0.585 nan 8.150 nan 0.000 0.451 185 A N -0.148 122.628 122.820 -0.074 0.000 1.929 185 A HA 0.055 4.376 4.320 0.002 0.000 0.216 185 A C 2.070 179.575 177.584 -0.132 0.000 1.176 185 A CA 1.298 53.290 52.037 -0.075 0.000 0.628 185 A CB -0.443 18.504 19.000 -0.088 0.000 0.816 185 A HN 0.499 nan 8.150 nan 0.000 0.444 186 I N -0.124 120.270 120.570 -0.293 0.000 2.193 186 I HA -0.197 3.974 4.170 0.002 0.000 0.240 186 I C 2.081 178.131 176.117 -0.112 0.000 1.084 186 I CA 1.030 62.047 61.300 -0.472 0.000 1.365 186 I CB -0.609 37.033 38.000 -0.597 0.000 1.064 186 I HN 0.223 nan 8.210 nan 0.000 0.410 187 N N 1.402 120.051 118.700 -0.085 0.000 2.061 187 N HA -0.248 4.493 4.740 0.002 0.000 0.193 187 N C 1.772 177.284 175.510 0.005 0.000 1.030 187 N CA 1.443 54.473 53.050 -0.032 0.000 0.856 187 N CB -0.424 38.032 38.487 -0.053 0.000 1.023 187 N HN 0.368 nan 8.380 nan 0.000 0.424 188 K N -0.253 120.152 120.400 0.008 0.000 2.026 188 K HA -0.186 4.135 4.320 0.002 0.000 0.208 188 K C 2.121 178.762 176.600 0.068 0.000 1.048 188 K CA 1.228 57.528 56.287 0.021 0.000 0.929 188 K CB -0.307 32.204 32.500 0.019 0.000 0.713 188 K HN 0.225 nan 8.250 nan 0.000 0.439 189 W N 1.248 122.521 121.300 -0.043 0.000 2.335 189 W HA -0.267 4.394 4.660 0.002 0.000 0.311 189 W C 1.608 178.128 176.519 0.002 0.000 1.213 189 W CA 1.888 59.241 57.345 0.013 0.000 1.274 189 W CB -0.417 29.116 29.460 0.122 0.000 1.148 189 W HN -0.121 nan 8.180 nan 0.000 0.498 190 V N 0.472 120.499 119.914 0.188 0.000 2.287 190 V HA -0.374 3.747 4.120 0.002 0.000 0.248 190 V C 2.542 178.539 176.094 -0.162 0.000 1.053 190 V CA 2.251 64.543 62.300 -0.013 0.000 1.027 190 V CB -1.782 30.113 31.823 0.121 0.000 0.646 190 V HN 0.412 nan 8.190 nan 0.000 0.447 191 S N 0.601 116.239 115.700 -0.103 0.000 2.365 191 S HA -0.346 4.125 4.470 0.002 0.000 0.225 191 S C 2.121 176.604 174.600 -0.196 0.000 1.039 191 S CA 2.232 60.357 58.200 -0.124 0.000 1.033 191 S CB -0.789 62.357 63.200 -0.090 0.000 0.887 191 S HN 0.698 nan 8.310 nan 0.000 0.447 192 N N 0.772 119.332 118.700 -0.234 0.000 2.094 192 N HA -0.128 4.613 4.740 0.002 0.000 0.191 192 N C 1.004 176.284 175.510 -0.384 0.000 1.023 192 N CA 1.264 54.142 53.050 -0.287 0.000 0.857 192 N CB -0.210 38.102 38.487 -0.291 0.000 1.013 192 N HN 0.325 nan 8.380 nan 0.000 0.426 193 K N 0.176 120.265 120.400 -0.518 0.000 2.487 193 K HA 0.042 4.363 4.320 0.002 0.000 0.192 193 K C 0.868 177.281 176.600 -0.312 0.000 1.027 193 K CA 0.477 56.457 56.287 -0.512 0.000 1.054 193 K CB 0.006 32.028 32.500 -0.798 0.000 0.824 193 K HN 0.409 nan 8.250 nan 0.000 0.510 194 T N -1.863 112.546 114.554 -0.242 0.000 3.339 194 T HA 0.174 4.525 4.350 0.002 0.000 0.292 194 T C -0.016 174.598 174.700 -0.144 0.000 1.012 194 T CA -0.446 61.612 62.100 -0.069 0.000 0.937 194 T CB 0.187 69.056 68.868 0.002 0.000 1.164 194 T HN -0.022 nan 8.240 nan 0.000 0.509 195 E N 0.870 120.854 120.200 -0.360 0.000 2.494 195 E HA -0.296 4.055 4.350 0.002 0.000 0.249 195 E C 1.324 177.802 176.600 -0.204 0.000 1.184 195 E CA 1.240 57.437 56.400 -0.337 0.000 0.727 195 E CB -1.791 27.637 29.700 -0.454 0.000 1.281 195 E HN 1.192 nan 8.360 nan 0.000 0.405 196 G N -0.585 108.103 108.800 -0.186 0.000 2.234 196 G HA2 -0.451 3.510 3.960 0.002 0.000 0.260 196 G HA3 -0.451 3.510 3.960 0.002 0.000 0.260 196 G C 1.068 175.851 174.900 -0.196 0.000 0.987 196 G CA 0.816 45.818 45.100 -0.163 0.000 0.625 196 G HN 0.328 nan 8.290 nan 0.000 0.532 197 R N 0.207 120.554 120.500 -0.255 0.000 2.083 197 R HA 0.116 4.457 4.340 0.002 0.000 0.237 197 R C 1.490 177.643 176.300 -0.244 0.000 1.137 197 R CA 1.341 57.166 56.100 -0.458 0.000 0.951 197 R CB -0.289 29.628 30.300 -0.639 0.000 0.851 197 R HN 0.483 nan 8.270 nan 0.000 0.434 198 I N 0.847 121.353 120.570 -0.106 0.000 2.365 198 I HA 0.247 4.418 4.170 0.002 0.000 0.291 198 I C -0.385 175.703 176.117 -0.047 0.000 1.004 198 I CA 0.157 61.436 61.300 -0.034 0.000 1.311 198 I CB 1.332 39.335 38.000 0.006 0.000 1.401 198 I HN 0.006 nan 8.210 nan 0.000 0.491 199 T N 4.154 118.691 114.554 -0.029 0.000 3.295 199 T HA 0.280 4.631 4.350 0.002 0.000 0.331 199 T C -0.961 173.722 174.700 -0.028 0.000 1.142 199 T CA -0.563 61.516 62.100 -0.034 0.000 1.078 199 T CB 1.533 70.377 68.868 -0.040 0.000 1.150 199 T HN 0.754 nan 8.240 nan 0.000 0.465 200 D N 2.311 122.685 120.400 -0.044 0.000 3.639 200 D HA -0.132 4.509 4.640 0.002 0.000 0.253 200 D C 0.248 176.500 176.300 -0.079 0.000 1.049 200 D CA 0.698 54.657 54.000 -0.067 0.000 1.059 200 D CB -1.069 39.698 40.800 -0.055 0.000 0.953 200 D HN 0.263 nan 8.370 nan 0.000 0.420 201 V N 2.213 122.075 119.914 -0.087 0.000 2.672 201 V HA 0.222 4.343 4.120 0.002 0.000 0.242 201 V C 1.666 177.644 176.094 -0.193 0.000 1.059 201 V CA 0.758 63.016 62.300 -0.070 0.000 1.081 201 V CB -0.029 31.787 31.823 -0.012 0.000 0.752 201 V HN 0.551 nan 8.190 nan 0.000 0.472 202 I N 3.198 123.627 120.570 -0.234 0.000 2.312 202 I HA 0.289 4.460 4.170 0.002 0.000 0.291 202 I C -2.214 173.620 176.117 -0.471 0.000 1.031 202 I CA -1.929 59.119 61.300 -0.421 0.000 1.293 202 I CB 1.062 38.965 38.000 -0.162 0.000 1.403 202 I HN 0.128 nan 8.210 nan 0.000 0.484 203 P HA -0.006 nan 4.420 nan 0.000 0.271 203 P C 0.824 177.988 177.300 -0.227 0.000 1.238 203 P CA -0.157 62.684 63.100 -0.431 0.000 0.794 203 P CB 0.434 31.860 31.700 -0.456 0.000 0.959 204 S N 0.247 115.872 115.700 -0.125 0.000 2.359 204 S HA -0.241 4.230 4.470 0.002 0.000 0.222 204 S C 1.109 175.685 174.600 -0.039 0.000 1.038 204 S CA 1.604 59.764 58.200 -0.066 0.000 1.051 204 S CB -1.260 61.919 63.200 -0.036 0.000 0.944 204 S HN 0.561 nan 8.310 nan 0.000 0.433 205 E N 1.255 121.445 120.200 -0.017 0.000 2.394 205 E HA 0.521 4.872 4.350 0.002 0.000 0.191 205 E C 1.612 178.236 176.600 0.040 0.000 1.044 205 E CA 0.226 56.636 56.400 0.016 0.000 0.939 205 E CB 0.128 29.846 29.700 0.030 0.000 1.089 205 E HN 0.636 nan 8.360 nan 0.000 0.456 206 A N 0.966 123.803 122.820 0.029 0.000 1.845 206 A HA -0.063 4.258 4.320 0.002 0.000 0.215 206 A C 1.106 178.731 177.584 0.068 0.000 1.195 206 A CA 0.718 52.820 52.037 0.108 0.000 0.616 206 A CB -0.125 18.944 19.000 0.115 0.000 0.832 206 A HN 0.202 nan 8.150 nan 0.000 0.443 207 I N 1.216 121.798 120.570 0.020 0.000 2.428 207 I HA 0.233 4.404 4.170 0.002 0.000 0.289 207 I C -0.257 175.865 176.117 0.008 0.000 1.019 207 I CA -0.481 60.802 61.300 -0.028 0.000 1.351 207 I CB 0.846 38.831 38.000 -0.025 0.000 1.412 207 I HN 0.634 nan 8.210 nan 0.000 0.513 208 N N 3.276 121.968 118.700 -0.013 0.000 3.157 208 N HA 0.191 4.932 4.740 0.002 0.000 0.291 208 N C -0.061 175.479 175.510 0.050 0.000 1.515 208 N CA -0.906 52.164 53.050 0.033 0.000 0.807 208 N CB 0.460 38.966 38.487 0.033 0.000 1.672 208 N HN 0.415 nan 8.380 nan 0.000 0.592 209 E N -0.522 119.719 120.200 0.068 0.000 2.331 209 E HA -0.045 4.306 4.350 0.002 0.000 0.199 209 E C 0.779 177.420 176.600 0.069 0.000 1.008 209 E CA 0.907 57.358 56.400 0.084 0.000 0.843 209 E CB -0.311 29.428 29.700 0.065 0.000 0.761 209 E HN 0.427 nan 8.360 nan 0.000 0.507 210 L N 0.432 121.677 121.223 0.036 0.000 2.585 210 L HA 0.064 4.405 4.340 0.002 0.000 0.226 210 L C 0.597 177.441 176.870 -0.044 0.000 1.113 210 L CA -0.030 54.824 54.840 0.022 0.000 0.876 210 L CB 0.063 42.150 42.059 0.046 0.000 1.072 210 L HN -0.089 nan 8.230 nan 0.000 0.468 211 T N 0.467 114.943 114.554 -0.129 0.000 2.817 211 T HA 0.073 4.424 4.350 0.002 0.000 0.295 211 T C 1.325 175.835 174.700 -0.316 0.000 0.958 211 T CA -0.144 61.742 62.100 -0.356 0.000 1.157 211 T CB 2.071 70.523 68.868 -0.693 0.000 0.898 211 T HN -0.127 nan 8.240 nan 0.000 0.536 212 V N 3.375 123.168 119.914 -0.202 0.000 2.341 212 V HA 0.223 4.344 4.120 0.002 0.000 0.240 212 V C 0.527 176.713 176.094 0.153 0.000 1.035 212 V CA 0.764 63.086 62.300 0.038 0.000 1.033 212 V CB -0.226 31.623 31.823 0.044 0.000 0.678 212 V HN 0.640 nan 8.190 nan 0.000 0.464 213 L N -1.279 119.927 121.223 -0.027 0.000 2.403 213 L HA 0.738 5.079 4.340 0.002 0.000 0.253 213 L C -1.371 175.440 176.870 -0.099 0.000 1.045 213 L CA -0.548 54.306 54.840 0.023 0.000 0.845 213 L CB 2.437 44.514 42.059 0.031 0.000 1.447 213 L HN -0.138 nan 8.230 nan 0.000 0.411 214 V N 3.502 123.420 119.914 0.007 0.000 2.595 214 V HA 0.331 4.452 4.120 0.002 0.000 0.269 214 V C -0.905 175.215 176.094 0.045 0.000 0.982 214 V CA -0.403 61.899 62.300 0.003 0.000 0.873 214 V CB 1.293 33.148 31.823 0.052 0.000 1.051 214 V HN 0.581 nan 8.190 nan 0.000 0.466 215 L N 4.938 126.120 121.223 -0.068 0.000 2.416 215 L HA 0.592 4.933 4.340 0.002 0.000 0.272 215 L C 0.063 176.889 176.870 -0.073 0.000 1.161 215 L CA 0.375 55.150 54.840 -0.109 0.000 0.845 215 L CB 0.853 42.792 42.059 -0.201 0.000 1.119 215 L HN 0.315 nan 8.230 nan 0.000 0.464 216 V N 2.289 122.179 119.914 -0.040 0.000 2.925 216 V HA 0.543 4.664 4.120 0.002 0.000 0.311 216 V C -0.711 175.407 176.094 0.040 0.000 1.104 216 V CA -0.791 61.532 62.300 0.039 0.000 0.954 216 V CB 2.384 34.319 31.823 0.188 0.000 1.022 216 V HN 0.883 nan 8.190 nan 0.000 0.427 217 N N 0.969 119.712 118.700 0.072 0.000 2.229 217 N HA 0.821 5.562 4.740 0.002 0.000 0.298 217 N C -1.029 174.551 175.510 0.118 0.000 1.114 217 N CA -0.238 52.861 53.050 0.081 0.000 0.776 217 N CB 2.470 40.963 38.487 0.010 0.000 1.501 217 N HN 0.883 nan 8.380 nan 0.000 0.474 218 T N 0.285 114.906 114.554 0.112 0.000 2.909 218 T HA 0.651 5.002 4.350 0.002 0.000 0.299 218 T C -0.623 174.102 174.700 0.042 0.000 1.073 218 T CA -0.707 61.438 62.100 0.074 0.000 0.999 218 T CB 0.769 69.653 68.868 0.027 0.000 1.098 218 T HN 0.360 nan 8.240 nan 0.000 0.477 219 I N 1.896 122.529 120.570 0.105 0.000 2.722 219 I HA 0.518 4.689 4.170 0.002 0.000 0.295 219 I C -1.726 174.599 176.117 0.346 0.000 1.161 219 I CA -1.158 60.237 61.300 0.158 0.000 1.032 219 I CB 2.646 40.722 38.000 0.127 0.000 1.244 219 I HN 0.821 nan 8.210 nan 0.000 0.421 220 Y N 6.545 126.985 120.300 0.233 0.000 2.421 220 Y HA 0.642 5.193 4.550 0.002 0.000 0.339 220 Y C -1.855 174.258 175.900 0.354 0.000 0.996 220 Y CA -0.940 57.312 58.100 0.253 0.000 1.046 220 Y CB 1.882 40.383 38.460 0.069 0.000 1.226 220 Y HN 0.459 nan 8.280 nan 0.000 0.445 221 F N 6.194 125.867 119.950 -0.462 0.000 2.576 221 F HA 0.737 5.265 4.527 0.001 0.000 0.313 221 F C -1.875 173.565 175.800 -0.599 0.000 1.078 221 F CA -0.874 56.943 58.000 -0.305 0.000 0.921 221 F CB 1.837 40.830 39.000 -0.011 0.000 1.232 221 F HN 0.478 nan 8.300 nan 0.000 0.459 222 K N 3.643 123.262 120.400 -1.302 0.000 2.588 222 K HA 0.628 4.949 4.320 0.002 0.000 0.250 222 K C -1.473 174.457 176.600 -1.116 0.000 0.972 222 K CA -0.696 54.862 56.287 -1.214 0.000 0.821 222 K CB 1.706 33.948 32.500 -0.429 0.000 1.249 222 K HN 1.045 nan 8.250 nan 0.000 0.442 223 G N 3.548 111.597 108.800 -1.251 0.000 2.682 223 G HA2 0.510 4.471 3.960 0.002 0.000 0.300 223 G HA3 0.510 4.471 3.960 0.002 0.000 0.300 223 G C -1.360 173.438 174.900 -0.170 0.000 1.391 223 G CA -0.738 44.025 45.100 -0.561 0.000 0.990 223 G HN 0.428 nan 8.290 nan 0.000 0.501 224 L N 1.023 122.294 121.223 0.080 0.000 2.312 224 L HA 0.356 4.697 4.340 0.002 0.000 0.281 224 L C -0.111 176.945 176.870 0.310 0.000 1.070 224 L CA -0.762 54.155 54.840 0.127 0.000 0.805 224 L CB 1.243 43.373 42.059 0.119 0.000 1.174 224 L HN 0.584 nan 8.230 nan 0.000 0.434 225 W N 3.553 125.026 121.300 0.288 0.000 2.347 225 W HA -0.019 4.644 4.660 0.005 0.000 0.333 225 W C 1.530 178.114 176.519 0.110 0.000 1.383 225 W CA -0.250 57.179 57.345 0.141 0.000 1.283 225 W CB 0.449 29.992 29.460 0.138 0.000 1.253 225 W HN 0.598 nan 8.180 nan 0.000 0.563 226 K N 1.496 122.110 120.400 0.357 0.000 2.286 226 K HA -0.152 4.169 4.320 0.002 0.000 0.203 226 K C -0.078 176.601 176.600 0.132 0.000 1.045 226 K CA 1.193 57.605 56.287 0.209 0.000 0.935 226 K CB 0.044 32.641 32.500 0.160 0.000 0.737 226 K HN 0.336 nan 8.250 nan 0.000 0.460 227 S N 0.982 116.770 115.700 0.147 0.000 2.571 227 S HA 0.260 4.731 4.470 0.002 0.000 0.238 227 S C -1.428 173.172 174.600 -0.000 0.000 1.153 227 S CA -1.067 57.142 58.200 0.015 0.000 1.141 227 S CB 1.504 64.633 63.200 -0.119 0.000 1.133 227 S HN 0.141 nan 8.310 nan 0.000 0.464 228 K N 1.485 121.944 120.400 0.098 0.000 2.219 228 K HA 0.467 4.788 4.320 0.002 0.000 0.258 228 K C -0.527 176.079 176.600 0.009 0.000 1.008 228 K CA -0.267 56.136 56.287 0.193 0.000 0.928 228 K CB 0.429 33.094 32.500 0.274 0.000 0.983 228 K HN 0.348 nan 8.250 nan 0.000 0.484 229 F N 0.182 120.154 119.950 0.036 0.000 2.375 229 F HA 0.165 4.692 4.527 -0.000 0.000 0.313 229 F C 0.729 176.559 175.800 0.050 0.000 1.176 229 F CA -0.418 57.578 58.000 -0.007 0.000 1.142 229 F CB 0.989 39.966 39.000 -0.038 0.000 1.275 229 F HN 0.302 nan 8.300 nan 0.000 0.544 230 S N 2.242 118.087 115.700 0.243 0.000 2.474 230 S HA 0.263 4.734 4.470 0.002 0.000 0.321 230 S C -1.957 172.740 174.600 0.162 0.000 1.080 230 S CA -1.084 57.216 58.200 0.167 0.000 1.106 230 S CB 1.650 64.924 63.200 0.124 0.000 0.984 230 S HN 0.292 nan 8.310 nan 0.000 0.464 231 P HA -0.222 nan 4.420 nan 0.000 0.216 231 P C 1.406 178.760 177.300 0.089 0.000 1.150 231 P CA 1.133 64.296 63.100 0.104 0.000 0.843 231 P CB 0.090 31.841 31.700 0.085 0.000 0.787 232 E N -0.278 119.972 120.200 0.083 0.000 2.038 232 E HA -0.232 4.119 4.350 0.002 0.000 0.195 232 E C 1.498 178.139 176.600 0.069 0.000 1.000 232 E CA 1.273 57.712 56.400 0.065 0.000 0.803 232 E CB -1.247 28.487 29.700 0.056 0.000 0.750 232 E HN 0.225 nan 8.360 nan 0.000 0.448 233 N N 0.929 119.689 118.700 0.099 0.000 2.289 233 N HA -0.051 4.690 4.740 0.002 0.000 0.184 233 N C 0.382 175.966 175.510 0.124 0.000 1.016 233 N CA 1.057 54.175 53.050 0.112 0.000 0.872 233 N CB -0.646 37.973 38.487 0.219 0.000 0.973 233 N HN 0.155 nan 8.380 nan 0.000 0.433 234 T N 1.508 116.140 114.554 0.131 0.000 2.937 234 T HA 0.210 4.561 4.350 0.002 0.000 0.316 234 T C 0.470 175.220 174.700 0.083 0.000 1.079 234 T CA 0.345 62.514 62.100 0.115 0.000 1.131 234 T CB 0.614 69.535 68.868 0.089 0.000 1.000 234 T HN 0.073 nan 8.240 nan 0.000 0.549 235 R N 0.915 121.464 120.500 0.082 0.000 2.566 235 R HA 0.309 4.650 4.340 0.002 0.000 0.271 235 R C -1.024 175.314 176.300 0.064 0.000 1.071 235 R CA -0.693 55.444 56.100 0.061 0.000 0.915 235 R CB 1.373 31.702 30.300 0.048 0.000 1.228 235 R HN 0.505 nan 8.270 nan 0.000 0.449 236 K N 2.001 122.433 120.400 0.052 0.000 2.368 236 K HA 0.170 4.491 4.320 0.002 0.000 0.282 236 K C -0.048 176.586 176.600 0.057 0.000 1.035 236 K CA -0.089 56.232 56.287 0.056 0.000 0.973 236 K CB 0.959 33.488 32.500 0.048 0.000 0.957 236 K HN 0.466 nan 8.250 nan 0.000 0.474 237 E N 1.246 121.490 120.200 0.073 0.000 2.672 237 E HA 0.425 4.776 4.350 0.002 0.000 0.235 237 E C -1.134 175.516 176.600 0.084 0.000 0.906 237 E CA -1.103 55.339 56.400 0.071 0.000 0.973 237 E CB 0.960 30.708 29.700 0.081 0.000 1.478 237 E HN 0.124 nan 8.360 nan 0.000 0.430 238 L N 1.448 122.723 121.223 0.086 0.000 2.457 238 L HA 0.352 4.693 4.340 0.002 0.000 0.266 238 L C -1.600 175.348 176.870 0.129 0.000 0.979 238 L CA -0.223 54.677 54.840 0.101 0.000 0.857 238 L CB 0.957 43.052 42.059 0.060 0.000 1.213 238 L HN 0.336 nan 8.230 nan 0.000 0.418 239 F N 4.752 124.733 119.950 0.051 0.000 2.404 239 F HA 0.333 4.862 4.527 0.004 0.000 0.358 239 F C -0.717 175.135 175.800 0.086 0.000 1.120 239 F CA -0.323 57.714 58.000 0.061 0.000 1.144 239 F CB 0.634 39.652 39.000 0.031 0.000 1.133 239 F HN 0.517 nan 8.300 nan 0.000 0.495 240 Y N 7.155 127.300 120.300 -0.257 0.000 2.365 240 Y HA 0.340 4.892 4.550 0.003 0.000 0.340 240 Y C -0.406 175.508 175.900 0.023 0.000 1.016 240 Y CA -0.606 57.441 58.100 -0.089 0.000 1.196 240 Y CB 0.397 38.769 38.460 -0.146 0.000 1.167 240 Y HN 0.514 nan 8.280 nan 0.000 0.509 241 K N 4.324 124.446 120.400 -0.464 0.000 2.098 241 K HA 0.476 4.797 4.320 0.002 0.000 0.257 241 K C 0.930 177.205 176.600 -0.541 0.000 0.999 241 K CA 0.039 56.152 56.287 -0.290 0.000 0.924 241 K CB 1.176 33.590 32.500 -0.144 0.000 1.028 241 K HN 0.834 nan 8.250 nan 0.000 0.466 242 A N 1.554 124.268 122.820 -0.178 0.000 2.148 242 A HA -0.163 4.158 4.320 0.002 0.000 0.222 242 A C 0.118 177.633 177.584 -0.115 0.000 1.161 242 A CA 1.549 53.532 52.037 -0.090 0.000 0.662 242 A CB -0.219 18.770 19.000 -0.018 0.000 0.799 242 A HN 0.723 nan 8.150 nan 0.000 0.466 243 D N -3.112 117.171 120.400 -0.194 0.000 2.931 243 D HA 0.443 5.084 4.640 0.002 0.000 0.215 243 D C 0.417 176.627 176.300 -0.150 0.000 1.297 243 D CA 0.755 54.682 54.000 -0.122 0.000 0.892 243 D CB 1.564 42.332 40.800 -0.054 0.000 1.642 243 D HN 0.493 nan 8.370 nan 0.000 0.560 244 G N 3.155 111.898 108.800 -0.095 0.000 2.527 244 G HA2 -0.212 3.749 3.960 0.002 0.000 0.262 244 G HA3 -0.212 3.749 3.960 0.002 0.000 0.262 244 G C -0.062 174.795 174.900 -0.071 0.000 1.153 244 G CA 0.164 45.232 45.100 -0.053 0.000 0.954 244 G HN 0.609 nan 8.290 nan 0.000 0.552 245 E N 0.605 120.773 120.200 -0.053 0.000 2.284 245 E HA 0.707 5.058 4.350 0.002 0.000 0.255 245 E C 0.436 177.021 176.600 -0.025 0.000 1.052 245 E CA -0.215 56.179 56.400 -0.009 0.000 0.904 245 E CB 1.232 30.949 29.700 0.029 0.000 1.217 245 E HN 0.514 nan 8.360 nan 0.000 0.438 246 S N -0.262 115.472 115.700 0.056 0.000 2.562 246 S HA 0.338 4.809 4.470 0.002 0.000 0.256 246 S C 0.216 174.870 174.600 0.090 0.000 1.248 246 S CA -0.163 58.099 58.200 0.104 0.000 0.988 246 S CB 0.078 63.356 63.200 0.130 0.000 1.035 246 S HN 0.834 nan 8.310 nan 0.000 0.548 247 c N -0.668 118.009 118.600 0.128 0.000 3.198 247 c HA 0.601 5.172 4.570 0.002 0.000 0.438 247 c C -0.242 173.917 174.090 0.115 0.000 0.952 247 c CA -1.302 55.078 56.329 0.086 0.000 1.216 247 c CB -0.056 42.477 42.510 0.039 0.000 1.594 247 c HN 0.755 nan 8.230 nan 0.000 0.598 248 S N 2.080 117.829 115.700 0.081 0.000 2.549 248 S HA 0.588 5.059 4.470 0.002 0.000 0.286 248 S C 0.305 174.952 174.600 0.078 0.000 1.314 248 S CA 0.677 58.927 58.200 0.083 0.000 1.062 248 S CB 0.283 63.519 63.200 0.059 0.000 0.865 248 S HN 2.435 nan 8.310 nan 0.000 0.498 249 A N 4.101 126.981 122.820 0.100 0.000 2.381 249 A HA 0.610 4.931 4.320 0.002 0.000 0.299 249 A C -0.165 177.473 177.584 0.089 0.000 1.049 249 A CA -0.670 51.422 52.037 0.092 0.000 0.715 249 A CB 1.538 20.618 19.000 0.133 0.000 1.222 249 A HN 0.722 nan 8.150 nan 0.000 0.428 250 S N 3.513 119.258 115.700 0.075 0.000 2.423 250 S HA 0.231 4.702 4.470 0.002 0.000 0.302 250 S C 0.250 174.896 174.600 0.077 0.000 1.143 250 S CA -0.081 58.161 58.200 0.070 0.000 1.080 250 S CB -0.394 62.840 63.200 0.057 0.000 1.081 250 S HN 0.635 nan 8.310 nan 0.000 0.522 251 M N 3.997 123.650 119.600 0.087 0.000 2.180 251 M HA 0.345 4.826 4.480 0.002 0.000 0.358 251 M C 0.083 176.441 176.300 0.097 0.000 1.233 251 M CA 0.289 55.648 55.300 0.098 0.000 1.114 251 M CB 0.811 33.486 32.600 0.124 0.000 1.594 251 M HN 0.504 nan 8.290 nan 0.000 0.467 252 M N 2.347 121.973 119.600 0.044 0.000 2.369 252 M HA 0.395 4.876 4.480 0.002 0.000 0.291 252 M C -1.100 175.311 176.300 0.185 0.000 1.178 252 M CA -0.446 54.867 55.300 0.021 0.000 0.996 252 M CB 1.445 33.832 32.600 -0.356 0.000 1.472 252 M HN 0.558 nan 8.290 nan 0.000 0.496 253 Y N 0.912 121.301 120.300 0.148 0.000 2.480 253 Y HA 0.417 4.966 4.550 -0.001 0.000 0.329 253 Y C -1.394 174.547 175.900 0.070 0.000 1.127 253 Y CA -0.573 57.541 58.100 0.024 0.000 1.037 253 Y CB 1.422 39.858 38.460 -0.040 0.000 1.320 253 Y HN 0.740 nan 8.280 nan 0.000 0.446 254 Q N 3.510 122.712 119.800 -0.998 0.000 2.738 254 Q HA 0.540 4.881 4.340 0.002 0.000 0.301 254 Q C -2.168 173.294 176.000 -0.896 0.000 0.901 254 Q CA -1.126 54.226 55.803 -0.751 0.000 0.756 254 Q CB 2.604 30.936 28.738 -0.678 0.000 1.463 254 Q HN 0.725 nan 8.270 nan 0.000 0.432 255 E N -0.384 119.552 120.200 -0.440 0.000 2.331 255 E HA 0.743 5.094 4.350 0.002 0.000 0.275 255 E C -1.212 175.324 176.600 -0.107 0.000 0.895 255 E CA -0.450 55.792 56.400 -0.263 0.000 0.753 255 E CB 2.128 31.741 29.700 -0.146 0.000 1.216 255 E HN 0.974 nan 8.360 nan 0.000 0.434 256 G N 2.445 111.234 108.800 -0.019 0.000 2.315 256 G HA2 0.107 4.068 3.960 0.002 0.000 0.294 256 G HA3 0.107 4.068 3.960 0.002 0.000 0.294 256 G C -1.655 173.172 174.900 -0.122 0.000 1.300 256 G CA -0.962 44.068 45.100 -0.117 0.000 0.843 256 G HN 0.441 nan 8.290 nan 0.000 0.527 257 K N -0.021 120.175 120.400 -0.341 0.000 2.276 257 K HA 0.658 4.979 4.320 0.002 0.000 0.285 257 K C -1.287 174.996 176.600 -0.529 0.000 1.062 257 K CA -0.270 55.853 56.287 -0.273 0.000 0.918 257 K CB 0.292 32.665 32.500 -0.212 0.000 1.055 257 K HN 0.273 nan 8.250 nan 0.000 0.477 258 F N 1.576 121.479 119.950 -0.079 0.000 2.626 258 F HA 0.409 4.937 4.527 0.001 0.000 0.311 258 F C 0.071 175.880 175.800 0.014 0.000 1.088 258 F CA -1.076 56.892 58.000 -0.053 0.000 0.949 258 F CB 1.606 40.550 39.000 -0.093 0.000 1.322 258 F HN 0.271 nan 8.300 nan 0.000 0.461 259 R N 1.650 122.291 120.500 0.236 0.000 2.296 259 R HA 0.330 4.671 4.340 0.002 0.000 0.323 259 R C -1.436 175.003 176.300 0.232 0.000 1.067 259 R CA -0.134 56.073 56.100 0.177 0.000 0.946 259 R CB 0.553 30.928 30.300 0.125 0.000 0.991 259 R HN 0.684 nan 8.270 nan 0.000 0.448 260 Y N 1.669 121.999 120.300 0.051 0.000 2.689 260 Y HA 0.585 5.130 4.550 -0.008 0.000 0.333 260 Y C -1.435 174.471 175.900 0.009 0.000 1.190 260 Y CA -1.279 56.831 58.100 0.017 0.000 1.063 260 Y CB 1.948 40.412 38.460 0.006 0.000 1.294 260 Y HN 0.484 nan 8.280 nan 0.000 0.466 261 R N 2.556 122.416 120.500 -1.066 0.000 4.167 261 R HA 0.227 4.568 4.340 0.002 0.000 0.253 261 R C -2.185 173.570 176.300 -0.909 0.000 1.057 261 R CA -0.542 55.112 56.100 -0.742 0.000 1.305 261 R CB 0.729 30.865 30.300 -0.273 0.000 1.245 261 R HN 0.827 nan 8.270 nan 0.000 0.550 262 R N 4.926 125.044 120.500 -0.637 0.000 2.248 262 R HA 0.335 4.676 4.340 0.002 0.000 0.337 262 R C 0.231 176.412 176.300 -0.198 0.000 1.106 262 R CA -0.292 55.600 56.100 -0.346 0.000 0.959 262 R CB 0.254 30.494 30.300 -0.099 0.000 1.075 262 R HN 0.493 nan 8.270 nan 0.000 0.480 263 V N 1.953 121.742 119.914 -0.208 0.000 3.641 263 V HA 0.491 4.612 4.120 0.002 0.000 0.286 263 V C 0.662 176.742 176.094 -0.024 0.000 1.027 263 V CA -0.497 61.755 62.300 -0.080 0.000 1.032 263 V CB 0.351 32.136 31.823 -0.064 0.000 1.238 263 V HN 0.816 nan 8.190 nan 0.000 0.439 264 A N 0.161 123.012 122.820 0.051 0.000 2.540 264 A HA 0.339 4.660 4.320 0.002 0.000 0.239 264 A C 0.831 178.438 177.584 0.038 0.000 1.061 264 A CA 0.778 52.845 52.037 0.050 0.000 0.758 264 A CB -0.878 18.166 19.000 0.074 0.000 0.991 264 A HN 1.344 nan 8.150 nan 0.000 0.502 265 E N 0.499 120.712 120.200 0.023 0.000 3.687 265 E HA -0.231 4.120 4.350 0.002 0.000 0.319 265 E C 0.891 177.491 176.600 0.000 0.000 0.821 265 E CA 1.002 57.411 56.400 0.016 0.000 1.195 265 E CB -1.970 27.747 29.700 0.029 0.000 1.605 265 E HN 2.392 nan 8.360 nan 0.000 0.419 266 G N 0.012 108.806 108.800 -0.011 0.000 2.159 266 G HA2 -0.333 3.627 3.960 0.002 0.000 0.256 266 G HA3 -0.333 3.627 3.960 0.002 0.000 0.256 266 G C 0.310 175.182 174.900 -0.047 0.000 0.977 266 G CA 0.579 45.666 45.100 -0.020 0.000 0.652 266 G HN 0.244 nan 8.290 nan 0.000 0.531 267 T N 1.614 116.122 114.554 -0.076 0.000 2.853 267 T HA 0.401 4.752 4.350 0.002 0.000 0.298 267 T C 0.525 175.093 174.700 -0.221 0.000 0.978 267 T CA 0.409 62.422 62.100 -0.146 0.000 1.152 267 T CB 1.100 69.849 68.868 -0.198 0.000 0.914 267 T HN 0.462 nan 8.240 nan 0.000 0.539 268 Q N 1.725 121.412 119.800 -0.189 0.000 2.230 268 Q HA 0.607 4.948 4.340 0.002 0.000 0.248 268 Q C -0.837 174.988 176.000 -0.291 0.000 0.915 268 Q CA -0.696 54.984 55.803 -0.205 0.000 0.900 268 Q CB 1.595 30.351 28.738 0.029 0.000 1.229 268 Q HN 0.399 nan 8.270 nan 0.000 0.439 269 V N 3.350 123.038 119.914 -0.376 0.000 2.686 269 V HA 0.498 4.619 4.120 0.002 0.000 0.306 269 V C -1.275 174.746 176.094 -0.122 0.000 1.065 269 V CA -0.759 61.372 62.300 -0.281 0.000 0.894 269 V CB 1.884 33.489 31.823 -0.363 0.000 1.004 269 V HN 0.575 nan 8.190 nan 0.000 0.424 270 L N 3.444 124.675 121.223 0.013 0.000 2.409 270 L HA 0.767 5.108 4.340 0.002 0.000 0.262 270 L C -0.791 176.122 176.870 0.072 0.000 0.992 270 L CA -0.094 54.807 54.840 0.101 0.000 0.817 270 L CB 2.293 44.389 42.059 0.061 0.000 1.350 270 L HN 0.793 nan 8.230 nan 0.000 0.411 271 E N 4.019 124.279 120.200 0.100 0.000 2.216 271 E HA 0.457 4.808 4.350 0.002 0.000 0.260 271 E C -1.808 174.878 176.600 0.144 0.000 0.880 271 E CA -0.560 55.917 56.400 0.128 0.000 0.765 271 E CB 1.237 31.023 29.700 0.144 0.000 1.174 271 E HN 0.739 nan 8.360 nan 0.000 0.417 272 L N 7.134 128.423 121.223 0.109 0.000 2.264 272 L HA 0.454 4.795 4.340 0.002 0.000 0.287 272 L C -2.188 174.783 176.870 0.168 0.000 1.039 272 L CA -1.961 52.927 54.840 0.080 0.000 0.829 272 L CB 1.063 42.992 42.059 -0.217 0.000 1.211 272 L HN 0.354 nan 8.230 nan 0.000 0.427 273 P HA 0.268 nan 4.420 nan 0.000 0.292 273 P C -0.731 176.683 177.300 0.189 0.000 1.287 273 P CA -0.358 62.858 63.100 0.192 0.000 0.800 273 P CB 0.949 32.757 31.700 0.179 0.000 0.945 274 F N 1.389 121.540 119.950 0.336 0.000 2.375 274 F HA 0.254 4.783 4.527 0.003 0.000 0.313 274 F C 1.657 177.583 175.800 0.209 0.000 1.176 274 F CA -0.293 57.876 58.000 0.282 0.000 1.142 274 F CB 0.364 39.502 39.000 0.229 0.000 1.275 274 F HN 0.073 nan 8.300 nan 0.000 0.544 275 K N 0.877 121.498 120.400 0.369 0.000 2.511 275 K HA 0.261 4.582 4.320 0.002 0.000 0.280 275 K C 0.873 177.601 176.600 0.213 0.000 1.008 275 K CA 0.985 57.412 56.287 0.233 0.000 1.050 275 K CB -0.203 32.408 32.500 0.185 0.000 0.889 275 K HN 0.919 nan 8.250 nan 0.000 0.484 276 G N 2.374 111.269 108.800 0.160 0.000 2.254 276 G HA2 -0.281 3.680 3.960 0.002 0.000 0.225 276 G HA3 -0.281 3.680 3.960 0.002 0.000 0.225 276 G C 0.257 175.238 174.900 0.135 0.000 1.003 276 G CA 0.097 45.279 45.100 0.135 0.000 0.622 276 G HN 0.871 nan 8.290 nan 0.000 0.507 277 D N 0.745 121.246 120.400 0.170 0.000 3.006 277 D HA -0.237 4.404 4.640 0.002 0.000 0.208 277 D C 1.249 177.638 176.300 0.149 0.000 1.116 277 D CA 1.851 55.944 54.000 0.156 0.000 0.998 277 D CB -1.080 39.783 40.800 0.107 0.000 1.124 277 D HN 0.743 nan 8.370 nan 0.000 0.413 278 D N 0.710 121.199 120.400 0.148 0.000 2.234 278 D HA -0.050 4.591 4.640 0.002 0.000 0.205 278 D C 1.174 177.553 176.300 0.132 0.000 0.962 278 D CA 0.690 54.762 54.000 0.119 0.000 0.855 278 D CB 0.140 40.999 40.800 0.099 0.000 0.951 278 D HN 0.390 nan 8.370 nan 0.000 0.500 279 I N 0.370 121.055 120.570 0.191 0.000 2.533 279 I HA 0.361 4.532 4.170 0.002 0.000 0.290 279 I C -0.692 175.678 176.117 0.421 0.000 1.056 279 I CA -0.790 60.630 61.300 0.200 0.000 1.057 279 I CB 2.436 40.463 38.000 0.045 0.000 1.240 279 I HN -0.128 nan 8.210 nan 0.000 0.423 280 T N 2.451 117.236 114.554 0.384 0.000 2.909 280 T HA 0.586 4.937 4.350 0.002 0.000 0.299 280 T C -0.631 174.339 174.700 0.451 0.000 1.073 280 T CA -0.832 61.530 62.100 0.437 0.000 0.999 280 T CB 2.108 71.139 68.868 0.271 0.000 1.098 280 T HN 0.566 nan 8.240 nan 0.000 0.477 281 M N 2.366 122.256 119.600 0.483 0.000 2.255 281 M HA 0.627 5.108 4.480 0.002 0.000 0.336 281 M C -1.447 175.073 176.300 0.367 0.000 1.135 281 M CA -0.468 55.134 55.300 0.504 0.000 1.145 281 M CB 0.857 33.821 32.600 0.607 0.000 1.473 281 M HN 0.596 nan 8.290 nan 0.000 0.462 282 V N 6.219 126.370 119.914 0.396 0.000 2.462 282 V HA 0.348 4.469 4.120 0.002 0.000 0.288 282 V C -0.464 175.853 176.094 0.371 0.000 1.020 282 V CA -0.683 61.803 62.300 0.310 0.000 0.857 282 V CB 1.311 33.269 31.823 0.226 0.000 1.013 282 V HN 0.776 nan 8.190 nan 0.000 0.431 283 L N 5.486 126.858 121.223 0.249 0.000 2.399 283 L HA 0.637 4.978 4.340 0.002 0.000 0.266 283 L C -0.450 176.505 176.870 0.142 0.000 1.114 283 L CA -0.391 54.594 54.840 0.242 0.000 0.804 283 L CB 1.239 43.349 42.059 0.085 0.000 1.146 283 L HN 0.428 nan 8.230 nan 0.000 0.451 284 I N 3.890 124.562 120.570 0.170 0.000 2.548 284 I HA 0.358 4.529 4.170 0.002 0.000 0.287 284 I C -0.984 175.158 176.117 0.043 0.000 1.103 284 I CA -0.456 60.839 61.300 -0.009 0.000 1.049 284 I CB 2.034 39.982 38.000 -0.086 0.000 1.232 284 I HN 0.437 nan 8.210 nan 0.000 0.429 285 L N 5.924 127.120 121.223 -0.045 0.000 2.441 285 L HA 0.672 5.013 4.340 0.002 0.000 0.270 285 L C -2.782 174.067 176.870 -0.035 0.000 0.973 285 L CA -1.871 52.973 54.840 0.008 0.000 0.842 285 L CB 1.751 43.800 42.059 -0.017 0.000 1.239 285 L HN 0.214 nan 8.230 nan 0.000 0.406 286 P HA 0.057 nan 4.420 nan 0.000 0.272 286 P C -0.603 176.693 177.300 -0.006 0.000 1.223 286 P CA -0.364 62.729 63.100 -0.012 0.000 0.784 286 P CB 1.072 32.785 31.700 0.021 0.000 0.923 287 K N 2.871 123.264 120.400 -0.011 0.000 2.561 287 K HA 0.010 4.331 4.320 0.002 0.000 0.280 287 K C -1.984 174.615 176.600 -0.002 0.000 0.975 287 K CA -0.870 55.413 56.287 -0.008 0.000 1.024 287 K CB -0.750 31.747 32.500 -0.005 0.000 0.883 287 K HN 0.312 nan 8.250 nan 0.000 0.496 288 P HA -0.093 nan 4.420 nan 0.000 0.258 288 P C -0.907 176.388 177.300 -0.008 0.000 1.172 288 P CA 0.823 63.916 63.100 -0.011 0.000 0.762 288 P CB 0.334 32.021 31.700 -0.022 0.000 0.764 289 E N -0.971 119.227 120.200 -0.004 0.000 4.028 289 E HA -0.248 4.103 4.350 0.002 0.000 0.343 289 E C 0.385 176.990 176.600 0.007 0.000 0.700 289 E CA 0.957 57.356 56.400 -0.001 0.000 1.288 289 E CB -1.050 28.644 29.700 -0.011 0.000 1.677 289 E HN 0.487 nan 8.360 nan 0.000 0.424 290 K N 1.427 121.833 120.400 0.010 0.000 2.154 290 K HA 0.397 4.718 4.320 0.002 0.000 0.264 290 K C -0.487 176.128 176.600 0.025 0.000 1.008 290 K CA -0.171 56.125 56.287 0.015 0.000 0.937 290 K CB 0.923 33.432 32.500 0.014 0.000 1.002 290 K HN -0.064 nan 8.250 nan 0.000 0.469 291 S N 3.577 119.294 115.700 0.027 0.000 2.528 291 S HA 0.033 4.504 4.470 0.002 0.000 0.277 291 S C 0.858 175.485 174.600 0.045 0.000 1.297 291 S CA -0.673 57.547 58.200 0.033 0.000 1.052 291 S CB 1.119 64.335 63.200 0.027 0.000 0.917 291 S HN 0.598 nan 8.310 nan 0.000 0.492 292 L N 4.147 125.402 121.223 0.054 0.000 2.240 292 L HA 0.107 4.448 4.340 0.002 0.000 0.211 292 L C 2.235 179.154 176.870 0.081 0.000 1.106 292 L CA 1.582 56.466 54.840 0.073 0.000 0.793 292 L CB -1.285 40.823 42.059 0.081 0.000 0.927 292 L HN 0.804 nan 8.230 nan 0.000 0.446 293 A N -0.214 122.642 122.820 0.060 0.000 1.908 293 A HA -0.255 4.066 4.320 0.002 0.000 0.218 293 A C 2.256 179.875 177.584 0.057 0.000 1.181 293 A CA 1.982 54.050 52.037 0.052 0.000 0.627 293 A CB -0.501 18.512 19.000 0.022 0.000 0.818 293 A HN 0.517 nan 8.150 nan 0.000 0.445 294 K N -0.346 120.085 120.400 0.053 0.000 2.211 294 K HA -0.090 4.231 4.320 0.002 0.000 0.204 294 K C 1.683 178.335 176.600 0.087 0.000 1.047 294 K CA 1.487 57.807 56.287 0.055 0.000 0.935 294 K CB -0.329 32.200 32.500 0.049 0.000 0.728 294 K HN 0.431 nan 8.250 nan 0.000 0.452 295 V N 1.069 121.050 119.914 0.112 0.000 2.649 295 V HA -0.114 4.007 4.120 0.002 0.000 0.248 295 V C 1.760 177.975 176.094 0.201 0.000 1.054 295 V CA 1.354 63.758 62.300 0.174 0.000 1.073 295 V CB -0.360 31.556 31.823 0.155 0.000 0.699 295 V HN 0.257 nan 8.190 nan 0.000 0.463 296 E N 0.468 120.769 120.200 0.167 0.000 2.216 296 E HA -0.104 4.247 4.350 0.002 0.000 0.192 296 E C 2.134 178.814 176.600 0.133 0.000 0.988 296 E CA 0.627 57.143 56.400 0.194 0.000 0.834 296 E CB -0.062 29.780 29.700 0.235 0.000 0.772 296 E HN 0.571 nan 8.360 nan 0.000 0.479 297 K N 0.811 121.260 120.400 0.083 0.000 2.155 297 K HA -0.091 4.230 4.320 0.002 0.000 0.203 297 K C 1.184 177.802 176.600 0.030 0.000 1.052 297 K CA 0.915 57.221 56.287 0.033 0.000 0.948 297 K CB 0.110 32.617 32.500 0.012 0.000 0.728 297 K HN 0.035 nan 8.250 nan 0.000 0.448 298 E N 0.713 120.947 120.200 0.056 0.000 2.499 298 E HA 0.056 4.407 4.350 0.002 0.000 0.199 298 E C -0.775 175.837 176.600 0.021 0.000 1.016 298 E CA -0.326 56.093 56.400 0.032 0.000 0.933 298 E CB 0.428 30.153 29.700 0.041 0.000 1.050 298 E HN 0.002 nan 8.360 nan 0.000 0.462 299 L N 0.895 122.157 121.223 0.065 0.000 2.380 299 L HA 0.292 4.633 4.340 0.002 0.000 0.273 299 L C -0.394 176.466 176.870 -0.018 0.000 1.138 299 L CA 0.969 55.843 54.840 0.057 0.000 0.832 299 L CB 0.994 43.147 42.059 0.157 0.000 1.124 299 L HN -0.127 nan 8.230 nan 0.000 0.454 300 T N 5.069 119.563 114.554 -0.100 0.000 2.893 300 T HA 0.262 4.613 4.350 0.002 0.000 0.337 300 T C -2.391 172.224 174.700 -0.141 0.000 1.587 300 T CA -0.365 61.678 62.100 -0.095 0.000 1.066 300 T CB 1.745 70.548 68.868 -0.108 0.000 1.414 300 T HN 0.302 nan 8.240 nan 0.000 0.488 301 P HA -0.161 nan 4.420 nan 0.000 0.216 301 P C 1.376 178.594 177.300 -0.136 0.000 1.154 301 P CA 1.331 64.375 63.100 -0.094 0.000 0.865 301 P CB 0.257 31.917 31.700 -0.067 0.000 0.789 302 E N -0.402 119.715 120.200 -0.139 0.000 2.017 302 E HA -0.106 4.245 4.350 0.002 0.000 0.193 302 E C 2.242 178.689 176.600 -0.256 0.000 0.997 302 E CA 0.980 57.290 56.400 -0.149 0.000 0.804 302 E CB -1.570 28.058 29.700 -0.120 0.000 0.757 302 E HN 0.080 nan 8.360 nan 0.000 0.448 303 V N 1.959 121.658 119.914 -0.358 0.000 2.324 303 V HA -0.255 3.866 4.120 0.002 0.000 0.250 303 V C 2.543 178.076 176.094 -0.936 0.000 1.060 303 V CA 1.801 63.705 62.300 -0.659 0.000 1.042 303 V CB -0.635 30.744 31.823 -0.741 0.000 0.650 303 V HN 0.139 nan 8.190 nan 0.000 0.450 304 L N -0.013 120.814 121.223 -0.660 0.000 2.046 304 L HA -0.185 4.156 4.340 0.002 0.000 0.208 304 L C 2.370 179.100 176.870 -0.232 0.000 1.077 304 L CA 2.187 56.760 54.840 -0.445 0.000 0.747 304 L CB -0.847 41.043 42.059 -0.281 0.000 0.896 304 L HN 0.356 nan 8.230 nan 0.000 0.432 305 Q N -0.263 119.422 119.800 -0.192 0.000 2.224 305 Q HA -0.206 4.135 4.340 0.002 0.000 0.203 305 Q C 2.125 178.073 176.000 -0.087 0.000 0.970 305 Q CA 1.761 57.511 55.803 -0.088 0.000 0.865 305 Q CB -0.087 28.623 28.738 -0.046 0.000 0.922 305 Q HN 0.680 nan 8.270 nan 0.000 0.445 306 E N -1.097 118.991 120.200 -0.187 0.000 2.007 306 E HA -0.189 4.162 4.350 0.002 0.000 0.194 306 E C 1.375 177.957 176.600 -0.029 0.000 0.999 306 E CA 1.561 57.867 56.400 -0.156 0.000 0.811 306 E CB -0.217 29.317 29.700 -0.277 0.000 0.762 306 E HN 0.443 nan 8.360 nan 0.000 0.450 307 W N 0.806 122.072 121.300 -0.057 0.000 2.317 307 W HA -0.202 4.460 4.660 0.004 0.000 0.318 307 W C 2.249 178.729 176.519 -0.064 0.000 1.227 307 W CA 0.772 58.075 57.345 -0.070 0.000 1.269 307 W CB -1.288 28.119 29.460 -0.088 0.000 1.155 307 W HN 0.236 nan 8.180 nan 0.000 0.484 308 L N -0.031 121.305 121.223 0.189 0.000 2.189 308 L HA -0.238 4.103 4.340 0.002 0.000 0.214 308 L C 1.984 178.895 176.870 0.067 0.000 1.097 308 L CA 1.391 56.291 54.840 0.099 0.000 0.764 308 L CB -0.818 41.276 42.059 0.059 0.000 0.900 308 L HN -0.102 nan 8.230 nan 0.000 0.436 309 D N -0.080 120.352 120.400 0.053 0.000 2.162 309 D HA -0.112 4.529 4.640 0.002 0.000 0.203 309 D C 1.927 178.249 176.300 0.038 0.000 0.967 309 D CA 0.907 54.928 54.000 0.035 0.000 0.840 309 D CB 0.029 40.839 40.800 0.016 0.000 0.972 309 D HN 0.416 nan 8.370 nan 0.000 0.482 310 E N 0.247 120.478 120.200 0.051 0.000 2.482 310 E HA 0.040 4.391 4.350 0.002 0.000 0.196 310 E C 0.573 177.188 176.600 0.026 0.000 1.047 310 E CA -0.119 56.306 56.400 0.041 0.000 0.869 310 E CB 0.321 30.055 29.700 0.057 0.000 0.836 310 E HN 0.248 nan 8.360 nan 0.000 0.520 311 L N 1.417 122.660 121.223 0.034 0.000 2.482 311 L HA 0.104 4.445 4.340 0.002 0.000 0.273 311 L C 0.404 177.297 176.870 0.039 0.000 1.228 311 L CA 0.762 55.619 54.840 0.028 0.000 0.827 311 L CB 0.285 42.374 42.059 0.050 0.000 1.099 311 L HN 0.147 nan 8.230 nan 0.000 0.494 312 E N 0.658 120.892 120.200 0.058 0.000 2.363 312 E HA 0.198 4.549 4.350 0.002 0.000 0.281 312 E C -1.346 175.306 176.600 0.087 0.000 0.953 312 E CA -0.705 55.732 56.400 0.063 0.000 0.778 312 E CB 1.629 31.361 29.700 0.052 0.000 1.220 312 E HN 0.560 nan 8.360 nan 0.000 0.431 313 E N 2.971 123.206 120.200 0.060 0.000 2.442 313 E HA 0.217 4.568 4.350 0.002 0.000 0.262 313 E C -0.003 176.628 176.600 0.053 0.000 1.004 313 E CA 0.603 57.031 56.400 0.047 0.000 0.928 313 E CB 0.884 30.592 29.700 0.013 0.000 0.937 313 E HN 0.395 nan 8.360 nan 0.000 0.446 314 M N 1.573 121.201 119.600 0.046 0.000 3.012 314 M HA 0.286 4.767 4.480 0.002 0.000 0.272 314 M C -1.926 174.375 176.300 0.002 0.000 1.187 314 M CA -0.703 54.618 55.300 0.035 0.000 0.813 314 M CB 1.843 34.490 32.600 0.079 0.000 1.626 314 M HN 0.370 nan 8.290 nan 0.000 0.507 315 M N 3.344 122.934 119.600 -0.016 0.000 2.423 315 M HA 0.744 5.225 4.480 0.002 0.000 0.335 315 M C -0.989 175.280 176.300 -0.050 0.000 1.177 315 M CA -0.483 54.797 55.300 -0.033 0.000 1.038 315 M CB 1.206 33.783 32.600 -0.037 0.000 1.641 315 M HN 0.750 nan 8.290 nan 0.000 0.455 316 L N 0.315 121.507 121.223 -0.051 0.000 2.910 316 L HA 0.851 5.192 4.340 0.002 0.000 0.271 316 L C -1.438 175.352 176.870 -0.134 0.000 1.056 316 L CA -1.114 53.652 54.840 -0.124 0.000 1.006 316 L CB 1.864 43.783 42.059 -0.233 0.000 1.589 316 L HN 0.247 nan 8.230 nan 0.000 0.365 317 V N 1.423 121.218 119.914 -0.198 0.000 2.488 317 V HA 0.447 4.568 4.120 0.002 0.000 0.293 317 V C -0.436 175.424 176.094 -0.389 0.000 1.027 317 V CA -0.438 61.685 62.300 -0.294 0.000 0.862 317 V CB 1.798 33.575 31.823 -0.078 0.000 1.008 317 V HN 0.492 nan 8.190 nan 0.000 0.428 318 V N 4.615 124.180 119.914 -0.583 0.000 2.432 318 V HA 0.472 4.593 4.120 0.002 0.000 0.275 318 V C -0.475 175.325 176.094 -0.489 0.000 1.043 318 V CA -0.522 61.482 62.300 -0.494 0.000 0.925 318 V CB 1.129 32.587 31.823 -0.608 0.000 0.985 318 V HN 0.902 nan 8.190 nan 0.000 0.466 319 H N 5.357 124.339 119.070 -0.146 0.000 2.727 319 H HA 0.725 5.282 4.556 0.001 0.000 0.330 319 H C -0.156 175.105 175.328 -0.112 0.000 0.986 319 H CA -0.422 55.598 56.048 -0.047 0.000 1.251 319 H CB 1.520 31.287 29.762 0.007 0.000 1.493 319 H HN 0.770 nan 8.280 nan 0.000 0.515 320 M N 2.661 122.241 119.600 -0.034 0.000 2.322 320 M HA 0.575 5.056 4.480 0.002 0.000 0.286 320 M C -3.249 173.008 176.300 -0.071 0.000 1.111 320 M CA -2.094 53.133 55.300 -0.120 0.000 0.941 320 M CB 3.209 35.699 32.600 -0.184 0.000 1.671 320 M HN 0.174 nan 8.290 nan 0.000 0.470 321 P HA 0.087 nan 4.420 nan 0.000 0.269 321 P C -1.394 176.043 177.300 0.229 0.000 1.215 321 P CA -0.014 63.151 63.100 0.107 0.000 0.780 321 P CB 0.551 32.310 31.700 0.098 0.000 0.898 322 R N 3.497 124.094 120.500 0.161 0.000 2.202 322 R HA 0.534 4.875 4.340 0.002 0.000 0.334 322 R C -0.604 175.831 176.300 0.225 0.000 1.036 322 R CA -0.363 55.813 56.100 0.127 0.000 0.878 322 R CB -0.212 30.107 30.300 0.031 0.000 1.067 322 R HN 0.571 nan 8.270 nan 0.000 0.457 323 F N 1.141 121.062 119.950 -0.050 0.000 3.090 323 F HA 0.628 5.156 4.527 0.003 0.000 0.324 323 F C -1.811 173.903 175.800 -0.143 0.000 1.189 323 F CA -1.524 56.426 58.000 -0.083 0.000 0.907 323 F CB 1.036 39.985 39.000 -0.086 0.000 1.445 323 F HN 0.533 nan 8.300 nan 0.000 0.500 324 R N 1.290 121.669 120.500 -0.201 0.000 2.604 324 R HA 0.785 5.126 4.340 0.002 0.000 0.261 324 R C -2.129 174.072 176.300 -0.166 0.000 1.080 324 R CA -0.811 55.015 56.100 -0.456 0.000 0.917 324 R CB 2.024 32.069 30.300 -0.426 0.000 1.252 324 R HN 1.096 nan 8.270 nan 0.000 0.456 325 I N -1.699 118.683 120.570 -0.313 0.000 2.934 325 I HA 0.644 4.815 4.170 0.002 0.000 0.306 325 I C -1.228 174.816 176.117 -0.121 0.000 1.110 325 I CA -1.092 60.129 61.300 -0.131 0.000 1.019 325 I CB 2.898 40.867 38.000 -0.052 0.000 1.227 325 I HN 0.734 nan 8.210 nan 0.000 0.434 326 E N 2.537 122.781 120.200 0.073 0.000 2.302 326 E HA 0.320 4.671 4.350 0.002 0.000 0.263 326 E C -1.735 175.013 176.600 0.247 0.000 0.897 326 E CA -0.643 55.883 56.400 0.211 0.000 0.809 326 E CB 2.142 31.978 29.700 0.227 0.000 1.270 326 E HN 0.558 nan 8.360 nan 0.000 0.410 327 D N 1.516 122.128 120.400 0.353 0.000 2.326 327 D HA 0.701 5.342 4.640 0.002 0.000 0.251 327 D C -0.465 176.041 176.300 0.344 0.000 1.023 327 D CA -0.450 53.784 54.000 0.391 0.000 0.966 327 D CB 1.863 42.991 40.800 0.546 0.000 1.156 327 D HN 0.520 nan 8.370 nan 0.000 0.494 328 G N 0.386 109.419 108.800 0.389 0.000 2.755 328 G HA2 0.624 4.585 3.960 0.002 0.000 0.297 328 G HA3 0.624 4.585 3.960 0.002 0.000 0.297 328 G C -1.586 173.547 174.900 0.388 0.000 1.441 328 G CA -0.819 44.401 45.100 0.200 0.000 0.964 328 G HN 0.483 nan 8.290 nan 0.000 0.540 329 F N -1.137 118.983 119.950 0.283 0.000 2.890 329 F HA 0.735 5.263 4.527 0.002 0.000 0.326 329 F C -0.585 175.426 175.800 0.352 0.000 1.143 329 F CA -1.218 56.944 58.000 0.270 0.000 0.906 329 F CB 0.998 40.115 39.000 0.195 0.000 1.303 329 F HN 0.680 nan 8.300 nan 0.000 0.447 330 S N 1.044 117.047 115.700 0.506 0.000 2.537 330 S HA 0.550 5.021 4.470 0.002 0.000 0.275 330 S C 0.322 175.139 174.600 0.361 0.000 1.272 330 S CA -0.741 57.632 58.200 0.288 0.000 1.050 330 S CB 0.733 64.021 63.200 0.147 0.000 0.961 330 S HN 0.745 nan 8.310 nan 0.000 0.496 331 L N 4.642 126.057 121.223 0.319 0.000 2.591 331 L HA 0.173 4.514 4.340 0.002 0.000 0.228 331 L C 2.380 179.393 176.870 0.237 0.000 1.133 331 L CA 0.129 55.237 54.840 0.448 0.000 0.880 331 L CB -0.327 42.017 42.059 0.476 0.000 1.033 331 L HN 0.736 nan 8.230 nan 0.000 0.450 332 K N 1.360 121.782 120.400 0.038 0.000 1.985 332 K HA -0.209 4.112 4.320 0.002 0.000 0.210 332 K C 1.739 178.107 176.600 -0.386 0.000 1.047 332 K CA 1.763 57.828 56.287 -0.369 0.000 0.932 332 K CB 0.064 32.339 32.500 -0.374 0.000 0.716 332 K HN 0.324 nan 8.250 nan 0.000 0.439 333 E N 0.159 120.246 120.200 -0.188 0.000 2.070 333 E HA -0.239 4.112 4.350 0.002 0.000 0.197 333 E C 2.252 178.760 176.600 -0.154 0.000 1.004 333 E CA 1.480 57.786 56.400 -0.158 0.000 0.805 333 E CB -0.038 29.610 29.700 -0.088 0.000 0.744 333 E HN 0.409 nan 8.360 nan 0.000 0.451 334 Q N 0.632 120.355 119.800 -0.128 0.000 2.049 334 Q HA -0.085 4.256 4.340 0.002 0.000 0.198 334 Q C 2.471 178.348 176.000 -0.205 0.000 0.971 334 Q CA 1.037 56.715 55.803 -0.207 0.000 0.833 334 Q CB -0.542 27.961 28.738 -0.392 0.000 0.896 334 Q HN 0.351 nan 8.270 nan 0.000 0.434 335 L N 0.830 122.030 121.223 -0.039 0.000 2.131 335 L HA -0.200 4.141 4.340 0.002 0.000 0.210 335 L C 2.663 179.514 176.870 -0.031 0.000 1.092 335 L CA 1.122 55.967 54.840 0.008 0.000 0.759 335 L CB -0.397 41.782 42.059 0.199 0.000 0.903 335 L HN 0.276 nan 8.230 nan 0.000 0.435 336 Q N -0.212 119.504 119.800 -0.140 0.000 2.046 336 Q HA -0.206 4.135 4.340 0.002 0.000 0.200 336 Q C 1.716 177.667 176.000 -0.081 0.000 0.975 336 Q CA 1.492 57.230 55.803 -0.108 0.000 0.836 336 Q CB -0.067 28.545 28.738 -0.209 0.000 0.896 336 Q HN 0.487 nan 8.270 nan 0.000 0.428 337 D N 0.057 120.382 120.400 -0.124 0.000 2.263 337 D HA -0.120 4.521 4.640 0.002 0.000 0.208 337 D C 1.590 177.804 176.300 -0.144 0.000 0.971 337 D CA 1.120 55.062 54.000 -0.098 0.000 0.867 337 D CB 0.015 40.787 40.800 -0.046 0.000 0.929 337 D HN 0.330 nan 8.370 nan 0.000 0.492 338 M N -1.415 118.027 119.600 -0.264 0.000 2.514 338 M HA 0.160 4.641 4.480 0.002 0.000 0.258 338 M C 1.444 177.682 176.300 -0.103 0.000 1.119 338 M CA 0.902 56.044 55.300 -0.263 0.000 1.111 338 M CB 0.911 33.289 32.600 -0.370 0.000 1.390 338 M HN 0.154 nan 8.290 nan 0.000 0.475 339 G N 0.221 108.992 108.800 -0.048 0.000 2.813 339 G HA2 -0.121 3.840 3.960 0.002 0.000 0.194 339 G HA3 -0.121 3.840 3.960 0.002 0.000 0.194 339 G C 0.046 174.982 174.900 0.060 0.000 1.010 339 G CA -0.684 44.418 45.100 0.003 0.000 0.771 339 G HN 0.258 nan 8.290 nan 0.000 0.485 340 L N 3.481 124.766 121.223 0.102 0.000 2.382 340 L HA 0.321 4.662 4.340 0.002 0.000 0.259 340 L C 1.963 179.067 176.870 0.390 0.000 1.291 340 L CA -0.126 54.853 54.840 0.231 0.000 1.176 340 L CB 0.409 42.641 42.059 0.288 0.000 1.373 340 L HN 0.287 nan 8.230 nan 0.000 0.426 341 V N -1.079 118.985 119.914 0.249 0.000 2.484 341 V HA -0.000 4.121 4.120 0.002 0.000 0.236 341 V C 1.726 177.967 176.094 0.244 0.000 1.062 341 V CA 0.439 62.887 62.300 0.246 0.000 1.081 341 V CB -0.433 31.461 31.823 0.119 0.000 0.751 341 V HN 0.419 nan 8.190 nan 0.000 0.484 342 D N 0.899 121.381 120.400 0.136 0.000 2.133 342 D HA -0.183 4.458 4.640 0.002 0.000 0.195 342 D C 2.024 178.369 176.300 0.075 0.000 0.997 342 D CA 1.801 55.855 54.000 0.090 0.000 0.840 342 D CB -0.417 40.413 40.800 0.051 0.000 0.947 342 D HN 0.384 nan 8.370 nan 0.000 0.452 343 L N -0.000 121.231 121.223 0.013 0.000 2.043 343 L HA -0.182 4.159 4.340 0.002 0.000 0.212 343 L C 1.668 178.444 176.870 -0.157 0.000 1.075 343 L CA 1.650 56.396 54.840 -0.157 0.000 0.752 343 L CB -0.703 41.138 42.059 -0.362 0.000 0.891 343 L HN -0.028 nan 8.230 nan 0.000 0.432 344 F N -1.645 118.389 119.950 0.139 0.000 2.797 344 F HA 0.231 4.759 4.527 0.002 0.000 0.302 344 F C 1.485 177.361 175.800 0.127 0.000 1.130 344 F CA 0.253 58.353 58.000 0.167 0.000 1.387 344 F CB -0.591 38.486 39.000 0.128 0.000 1.107 344 F HN 0.008 nan 8.300 nan 0.000 0.577 345 S N 2.165 117.993 115.700 0.213 0.000 2.400 345 S HA 0.202 4.673 4.470 0.002 0.000 0.295 345 S C -1.504 173.083 174.600 -0.023 0.000 1.113 345 S CA -1.644 56.599 58.200 0.071 0.000 1.064 345 S CB 0.702 63.939 63.200 0.062 0.000 0.990 345 S HN -0.128 nan 8.310 nan 0.000 0.502 346 P HA -0.128 nan 4.420 nan 0.000 0.217 346 P C 0.782 178.005 177.300 -0.130 0.000 1.151 346 P CA 1.270 64.125 63.100 -0.407 0.000 0.849 346 P CB 0.210 31.535 31.700 -0.625 0.000 0.787 347 E N -0.407 119.740 120.200 -0.089 0.000 2.033 347 E HA -0.066 4.285 4.350 0.002 0.000 0.189 347 E C 1.832 178.427 176.600 -0.007 0.000 0.979 347 E CA 1.120 57.496 56.400 -0.039 0.000 0.802 347 E CB -0.400 29.280 29.700 -0.033 0.000 0.763 347 E HN 0.245 nan 8.360 nan 0.000 0.449 348 K N 0.394 120.797 120.400 0.005 0.000 2.361 348 K HA 0.159 4.480 4.320 0.002 0.000 0.196 348 K C 0.695 177.312 176.600 0.029 0.000 1.039 348 K CA -0.016 56.283 56.287 0.020 0.000 1.001 348 K CB 0.385 32.902 32.500 0.027 0.000 0.795 348 K HN -0.079 nan 8.250 nan 0.000 0.495 349 S N 1.812 117.537 115.700 0.042 0.000 2.546 349 S HA 0.001 4.472 4.470 0.002 0.000 0.290 349 S C -0.306 174.311 174.600 0.028 0.000 1.290 349 S CA 0.121 58.350 58.200 0.048 0.000 1.069 349 S CB 0.262 63.526 63.200 0.106 0.000 0.846 349 S HN 0.002 nan 8.310 nan 0.000 0.495 350 K N 5.680 126.084 120.400 0.006 0.000 2.621 350 K HA 0.345 4.666 4.320 0.002 0.000 0.233 350 K C -0.907 175.673 176.600 -0.034 0.000 0.972 350 K CA -0.138 56.145 56.287 -0.007 0.000 0.988 350 K CB 0.979 33.478 32.500 -0.001 0.000 1.187 350 K HN 0.621 nan 8.250 nan 0.000 0.471 351 L N 3.756 124.948 121.223 -0.050 0.000 3.059 351 L HA 0.213 4.554 4.340 0.002 0.000 0.298 351 L C -1.298 175.507 176.870 -0.109 0.000 1.304 351 L CA -1.159 53.621 54.840 -0.100 0.000 0.855 351 L CB 1.022 43.008 42.059 -0.121 0.000 1.266 351 L HN 0.153 nan 8.230 nan 0.000 0.572 352 P HA -0.112 nan 4.420 nan 0.000 0.225 352 P C 1.367 178.614 177.300 -0.088 0.000 1.148 352 P CA 1.035 64.096 63.100 -0.065 0.000 0.779 352 P CB 0.307 31.984 31.700 -0.040 0.000 0.780 353 G N -0.614 108.100 108.800 -0.143 0.000 2.813 353 G HA2 -0.005 3.956 3.960 0.002 0.000 0.209 353 G HA3 -0.005 3.956 3.960 0.002 0.000 0.209 353 G C 1.435 176.173 174.900 -0.269 0.000 1.150 353 G CA -0.044 44.955 45.100 -0.168 0.000 0.785 353 G HN 0.240 nan 8.290 nan 0.000 0.535 354 I N 0.077 120.448 120.570 -0.332 0.000 2.260 354 I HA 0.023 4.194 4.170 0.002 0.000 0.237 354 I C 0.575 176.787 176.117 0.159 0.000 1.075 354 I CA 0.550 61.674 61.300 -0.294 0.000 1.376 354 I CB -0.056 37.774 38.000 -0.284 0.000 1.107 354 I HN -0.187 nan 8.210 nan 0.000 0.420 355 V N 1.744 121.705 119.914 0.079 0.000 2.364 355 V HA 0.300 4.421 4.120 0.002 0.000 0.272 355 V C 0.971 177.045 176.094 -0.033 0.000 1.036 355 V CA -0.068 62.233 62.300 0.000 0.000 0.880 355 V CB 1.114 32.847 31.823 -0.150 0.000 0.991 355 V HN 0.325 nan 8.190 nan 0.000 0.460 356 A N 4.912 127.719 122.820 -0.021 0.000 1.873 356 A HA 0.025 4.346 4.320 0.002 0.000 0.215 356 A C 0.709 178.263 177.584 -0.050 0.000 1.186 356 A CA 0.966 52.991 52.037 -0.020 0.000 0.616 356 A CB 0.031 19.032 19.000 0.001 0.000 0.823 356 A HN 0.834 nan 8.150 nan 0.000 0.442 357 E N -2.790 117.358 120.200 -0.088 0.000 2.304 357 E HA 0.524 4.875 4.350 0.002 0.000 0.277 357 E C -0.159 176.363 176.600 -0.131 0.000 0.898 357 E CA -0.339 56.010 56.400 -0.086 0.000 0.764 357 E CB 1.651 31.314 29.700 -0.062 0.000 1.216 357 E HN 0.620 nan 8.360 nan 0.000 0.419 358 G N 2.120 110.856 108.800 -0.108 0.000 2.286 358 G HA2 -0.053 3.908 3.960 0.002 0.000 0.118 358 G HA3 -0.053 3.908 3.960 0.002 0.000 0.118 358 G C -1.219 173.630 174.900 -0.085 0.000 1.267 358 G CA -1.092 43.938 45.100 -0.117 0.000 1.171 358 G HN 0.346 nan 8.290 nan 0.000 0.465 359 R N 1.283 121.731 120.500 -0.086 0.000 2.316 359 R HA 0.457 4.798 4.340 0.002 0.000 0.314 359 R C -0.819 175.457 176.300 -0.039 0.000 1.069 359 R CA -0.274 55.800 56.100 -0.044 0.000 0.959 359 R CB 0.795 31.082 30.300 -0.021 0.000 0.987 359 R HN 0.455 nan 8.270 nan 0.000 0.446 360 D N 1.000 121.388 120.400 -0.019 0.000 2.595 360 D HA 0.143 4.784 4.640 0.002 0.000 0.268 360 D C -0.302 176.009 176.300 0.018 0.000 1.181 360 D CA -0.260 53.734 54.000 -0.010 0.000 1.085 360 D CB 0.683 41.475 40.800 -0.014 0.000 1.186 360 D HN 0.362 nan 8.370 nan 0.000 0.621 361 D N -0.325 120.090 120.400 0.025 0.000 2.775 361 D HA -0.149 4.492 4.640 0.002 0.000 0.235 361 D C -0.572 175.797 176.300 0.115 0.000 1.120 361 D CA 0.291 54.325 54.000 0.056 0.000 0.708 361 D CB -1.746 39.086 40.800 0.053 0.000 1.084 361 D HN 0.056 nan 8.370 nan 0.000 0.434 362 L N 0.213 121.478 121.223 0.071 0.000 2.453 362 L HA 0.517 4.858 4.340 0.002 0.000 0.261 362 L C 0.452 177.399 176.870 0.129 0.000 1.179 362 L CA -0.029 54.842 54.840 0.051 0.000 0.813 362 L CB 0.139 42.175 42.059 -0.038 0.000 1.110 362 L HN 0.243 nan 8.230 nan 0.000 0.466 363 Y N -1.554 118.719 120.300 -0.044 0.000 2.565 363 Y HA 0.605 5.156 4.550 0.001 0.000 0.330 363 Y C -1.190 174.676 175.900 -0.057 0.000 1.150 363 Y CA -1.707 56.364 58.100 -0.048 0.000 1.055 363 Y CB 0.541 38.996 38.460 -0.008 0.000 1.337 363 Y HN 0.162 nan 8.280 nan 0.000 0.457 364 V N 3.570 123.415 119.914 -0.115 0.000 2.446 364 V HA 0.091 4.212 4.120 0.002 0.000 0.276 364 V C 1.190 177.322 176.094 0.063 0.000 1.030 364 V CA 0.727 62.921 62.300 -0.177 0.000 1.033 364 V CB 0.494 32.154 31.823 -0.271 0.000 0.993 364 V HN 1.030 nan 8.190 nan 0.000 0.477 365 S N 2.408 118.033 115.700 -0.124 0.000 2.406 365 S HA -0.029 4.442 4.470 0.002 0.000 0.228 365 S C 0.555 175.269 174.600 0.189 0.000 1.020 365 S CA 0.930 59.210 58.200 0.134 0.000 0.965 365 S CB 0.084 63.281 63.200 -0.006 0.000 0.798 365 S HN 0.846 nan 8.310 nan 0.000 0.488 366 D N -1.246 119.209 120.400 0.090 0.000 2.926 366 D HA 0.535 5.176 4.640 0.002 0.000 0.272 366 D C -2.007 174.174 176.300 -0.198 0.000 1.172 366 D CA 0.123 54.110 54.000 -0.022 0.000 0.731 366 D CB 1.183 41.853 40.800 -0.217 0.000 1.282 366 D HN 0.412 nan 8.370 nan 0.000 0.430 367 A N 1.154 123.801 122.820 -0.288 0.000 2.414 367 A HA 0.820 5.141 4.320 0.002 0.000 0.306 367 A C -1.488 175.840 177.584 -0.427 0.000 1.054 367 A CA -0.516 51.404 52.037 -0.195 0.000 0.724 367 A CB 0.872 20.037 19.000 0.275 0.000 1.267 367 A HN 0.278 nan 8.150 nan 0.000 0.418 368 F N -0.170 119.875 119.950 0.158 0.000 2.593 368 F HA 0.714 5.242 4.527 0.001 0.000 0.320 368 F C 0.130 175.973 175.800 0.072 0.000 1.060 368 F CA -0.299 57.762 58.000 0.101 0.000 0.940 368 F CB 2.362 41.389 39.000 0.046 0.000 1.268 368 F HN 0.826 nan 8.300 nan 0.000 0.475 369 H N 0.696 119.776 119.070 0.018 0.000 3.016 369 H HA 0.611 5.168 4.556 0.002 0.000 0.362 369 H C -1.681 173.500 175.328 -0.245 0.000 1.233 369 H CA -0.925 55.027 56.048 -0.159 0.000 1.124 369 H CB 2.111 31.662 29.762 -0.352 0.000 1.850 369 H HN 0.613 nan 8.280 nan 0.000 0.549 370 K N 2.703 122.872 120.400 -0.384 0.000 2.571 370 K HA 0.703 5.024 4.320 0.002 0.000 0.252 370 K C -2.086 174.515 176.600 0.002 0.000 0.956 370 K CA -0.465 55.780 56.287 -0.070 0.000 0.822 370 K CB 1.627 34.112 32.500 -0.025 0.000 1.286 370 K HN 0.652 nan 8.250 nan 0.000 0.439 371 A N 2.915 125.906 122.820 0.285 0.000 2.469 371 A HA 0.857 5.178 4.320 0.002 0.000 0.299 371 A C -1.920 176.035 177.584 0.618 0.000 1.098 371 A CA -0.645 51.665 52.037 0.454 0.000 0.737 371 A CB 1.043 20.316 19.000 0.456 0.000 1.312 371 A HN 0.609 nan 8.150 nan 0.000 0.414 372 F N 1.033 121.261 119.950 0.463 0.000 2.569 372 F HA 0.751 5.280 4.527 0.003 0.000 0.312 372 F C -1.792 174.068 175.800 0.101 0.000 1.109 372 F CA -1.016 57.129 58.000 0.242 0.000 0.919 372 F CB 1.790 40.856 39.000 0.109 0.000 1.211 372 F HN 0.609 nan 8.300 nan 0.000 0.446 373 L N 4.685 125.341 121.223 -0.945 0.000 2.422 373 L HA 0.653 4.994 4.340 0.002 0.000 0.264 373 L C -1.619 174.499 176.870 -1.253 0.000 0.984 373 L CA -0.215 53.987 54.840 -1.063 0.000 0.819 373 L CB 2.151 43.354 42.059 -1.426 0.000 1.330 373 L HN 0.794 nan 8.230 nan 0.000 0.410 374 E N 2.879 122.533 120.200 -0.910 0.000 2.321 374 E HA 0.705 5.056 4.350 0.002 0.000 0.278 374 E C -2.113 174.139 176.600 -0.580 0.000 0.902 374 E CA -0.650 55.296 56.400 -0.756 0.000 0.758 374 E CB 2.234 31.676 29.700 -0.430 0.000 1.213 374 E HN 0.458 nan 8.360 nan 0.000 0.426 375 V N 4.237 123.758 119.914 -0.656 0.000 2.686 375 V HA 0.551 4.672 4.120 0.002 0.000 0.306 375 V C -0.616 175.395 176.094 -0.139 0.000 1.065 375 V CA -0.731 61.374 62.300 -0.325 0.000 0.894 375 V CB 1.734 33.370 31.823 -0.312 0.000 1.004 375 V HN 0.857 nan 8.190 nan 0.000 0.424 376 N N 2.296 121.031 118.700 0.058 0.000 3.344 376 N HA 0.351 5.092 4.740 0.002 0.000 0.296 376 N C 0.242 175.900 175.510 0.248 0.000 1.571 376 N CA -0.796 52.300 53.050 0.076 0.000 0.844 376 N CB 0.910 39.413 38.487 0.028 0.000 1.718 376 N HN 0.243 nan 8.380 nan 0.000 0.589 377 E N -0.459 119.855 120.200 0.189 0.000 2.204 377 E HA -0.079 4.272 4.350 0.002 0.000 0.195 377 E C 0.504 177.399 176.600 0.492 0.000 0.990 377 E CA 1.421 58.023 56.400 0.337 0.000 0.821 377 E CB -0.076 29.766 29.700 0.237 0.000 0.750 377 E HN 0.609 nan 8.360 nan 0.000 0.477 378 E N -0.741 119.657 120.200 0.330 0.000 2.250 378 E HA 0.265 4.616 4.350 0.002 0.000 0.192 378 E C 0.848 177.557 176.600 0.182 0.000 0.986 378 E CA 0.738 57.289 56.400 0.251 0.000 0.849 378 E CB 0.587 30.357 29.700 0.118 0.000 0.797 378 E HN 0.220 nan 8.360 nan 0.000 0.482 379 G N -0.910 107.868 108.800 -0.036 0.000 2.404 379 G HA2 0.302 4.263 3.960 0.002 0.000 0.253 379 G HA3 0.302 4.263 3.960 0.002 0.000 0.253 379 G C -1.279 173.217 174.900 -0.674 0.000 1.253 379 G CA -0.183 44.474 45.100 -0.738 0.000 0.917 379 G HN 0.031 nan 8.290 nan 0.000 0.480 380 S N -0.771 114.634 115.700 -0.492 0.000 2.548 380 S HA 0.710 5.181 4.470 0.002 0.000 0.286 380 S C -1.302 172.960 174.600 -0.563 0.000 1.098 380 S CA -0.231 57.769 58.200 -0.334 0.000 0.930 380 S CB 1.923 65.119 63.200 -0.006 0.000 1.070 380 S HN 0.803 nan 8.310 nan 0.000 0.480 381 E N 1.818 121.760 120.200 -0.431 0.000 2.256 381 E HA 0.708 5.059 4.350 0.002 0.000 0.268 381 E C -1.478 174.947 176.600 -0.291 0.000 0.877 381 E CA -0.818 55.292 56.400 -0.484 0.000 0.757 381 E CB 1.799 31.346 29.700 -0.255 0.000 1.183 381 E HN 0.801 nan 8.360 nan 0.000 0.418 382 A N 2.378 125.004 122.820 -0.323 0.000 2.574 382 A HA 0.872 5.193 4.320 0.002 0.000 0.297 382 A C -1.639 175.814 177.584 -0.218 0.000 1.062 382 A CA -0.067 51.820 52.037 -0.250 0.000 0.686 382 A CB 1.818 20.454 19.000 -0.608 0.000 1.285 382 A HN 0.665 nan 8.150 nan 0.000 0.403 383 A N 0.145 123.079 122.820 0.189 0.000 2.572 383 A HA 1.062 5.383 4.320 0.002 0.000 0.295 383 A C -0.412 177.481 177.584 0.514 0.000 1.072 383 A CA 0.055 52.315 52.037 0.371 0.000 0.691 383 A CB 1.353 20.506 19.000 0.256 0.000 1.291 383 A HN 2.719 nan 8.150 nan 0.000 0.404 384 A N -0.059 123.025 122.820 0.440 0.000 2.588 384 A HA 0.984 5.305 4.320 0.002 0.000 0.290 384 A C -0.503 177.092 177.584 0.019 0.000 1.136 384 A CA 0.084 52.249 52.037 0.214 0.000 0.681 384 A CB 1.149 20.337 19.000 0.314 0.000 1.282 384 A HN 2.346 nan 8.150 nan 0.000 0.421 385 S N -1.195 114.354 115.700 -0.251 0.000 2.552 385 S HA 0.772 5.243 4.470 0.002 0.000 0.272 385 S C -1.362 173.073 174.600 -0.275 0.000 1.150 385 S CA -0.002 58.106 58.200 -0.154 0.000 0.849 385 S CB 1.738 64.918 63.200 -0.034 0.000 1.113 385 S HN 1.256 nan 8.310 nan 0.000 0.458 386 T N 2.442 116.975 114.554 -0.035 0.000 2.881 386 T HA 0.781 5.132 4.350 0.002 0.000 0.290 386 T C -0.959 173.781 174.700 0.067 0.000 1.000 386 T CA -0.439 61.705 62.100 0.074 0.000 0.978 386 T CB 1.552 70.547 68.868 0.213 0.000 0.997 386 T HN 1.024 nan 8.240 nan 0.000 0.443 387 A N 2.828 125.709 122.820 0.101 0.000 2.409 387 A HA 0.669 4.990 4.320 0.002 0.000 0.300 387 A C -0.415 177.190 177.584 0.035 0.000 1.273 387 A CA -0.584 51.501 52.037 0.079 0.000 0.774 387 A CB 0.550 19.632 19.000 0.138 0.000 1.144 387 A HN 0.683 nan 8.150 nan 0.000 0.472 388 V N 3.043 122.886 119.914 -0.118 0.000 2.432 388 V HA 0.351 4.472 4.120 0.002 0.000 0.271 388 V C 0.306 176.311 176.094 -0.149 0.000 1.046 388 V CA -0.317 61.850 62.300 -0.220 0.000 0.945 388 V CB 1.255 32.778 31.823 -0.500 0.000 0.992 388 V HN 0.747 nan 8.190 nan 0.000 0.471 389 V N 7.246 127.092 119.914 -0.113 0.000 2.370 389 V HA 0.506 4.627 4.120 0.002 0.000 0.283 389 V C -0.152 175.811 176.094 -0.217 0.000 1.023 389 V CA -0.600 61.622 62.300 -0.131 0.000 0.857 389 V CB 1.374 33.167 31.823 -0.049 0.000 0.985 389 V HN 0.664 nan 8.190 nan 0.000 0.443 390 I N 7.050 127.461 120.570 -0.265 0.000 2.396 390 I HA 0.386 4.557 4.170 0.002 0.000 0.289 390 I C 1.235 177.080 176.117 -0.452 0.000 1.056 390 I CA 0.691 61.786 61.300 -0.341 0.000 1.365 390 I CB 0.207 38.066 38.000 -0.236 0.000 1.407 390 I HN 1.131 nan 8.210 nan 0.000 0.509 391 A N 4.519 126.846 122.820 -0.821 0.000 2.847 391 A HA -0.132 4.189 4.320 0.002 0.000 0.263 391 A C 1.010 178.382 177.584 -0.353 0.000 1.391 391 A CA 1.006 52.476 52.037 -0.945 0.000 0.866 391 A CB -2.031 16.713 19.000 -0.426 0.000 1.057 391 A HN 0.931 nan 8.150 nan 0.000 0.673 392 G N -1.130 107.518 108.800 -0.253 0.000 2.773 392 G HA2 0.515 4.476 3.960 0.002 0.000 0.186 392 G HA3 0.515 4.476 3.960 0.002 0.000 0.186 392 G C 0.094 175.037 174.900 0.071 0.000 1.411 392 G CA -0.623 44.438 45.100 -0.066 0.000 1.054 392 G HN 0.447 nan 8.290 nan 0.000 0.579 393 R N 0.384 120.933 120.500 0.081 0.000 2.298 393 R HA 0.321 4.662 4.340 0.002 0.000 0.310 393 R C -0.411 175.982 176.300 0.155 0.000 1.068 393 R CA 0.012 56.182 56.100 0.117 0.000 0.957 393 R CB 1.101 31.459 30.300 0.097 0.000 1.003 393 R HN 0.324 nan 8.270 nan 0.000 0.454 394 S N 3.921 119.715 115.700 0.156 0.000 2.499 394 S HA 0.438 4.909 4.470 0.002 0.000 0.279 394 S C 0.011 174.696 174.600 0.141 0.000 1.219 394 S CA -0.427 57.864 58.200 0.153 0.000 1.062 394 S CB 0.098 63.385 63.200 0.145 0.000 0.978 394 S HN 0.632 nan 8.310 nan 0.000 0.489 406 R N 1.526 122.267 120.500 0.401 0.000 2.235 406 R HA 0.461 4.802 4.340 0.002 0.000 0.338 406 R C -2.785 173.679 176.300 0.273 0.000 1.087 406 R CA -1.224 55.033 56.100 0.262 0.000 0.948 406 R CB 0.138 30.527 30.300 0.148 0.000 1.099 406 R HN 0.226 nan 8.270 nan 0.000 0.483 407 P HA 0.354 nan 4.420 nan 0.000 0.277 407 P C -1.072 176.325 177.300 0.162 0.000 1.271 407 P CA -0.395 62.728 63.100 0.039 0.000 0.795 407 P CB 0.348 32.048 31.700 -0.001 0.000 1.101 408 F N -2.922 117.040 119.950 0.021 0.000 2.708 408 F HA 0.473 5.002 4.527 0.003 0.000 0.309 408 F C -1.965 173.854 175.800 0.030 0.000 1.120 408 F CA -1.319 56.692 58.000 0.019 0.000 0.978 408 F CB 0.278 39.279 39.000 0.003 0.000 1.283 408 F HN 0.010 nan 8.300 nan 0.000 0.439 409 L N 3.007 124.384 121.223 0.256 0.000 2.418 409 L HA 0.792 5.133 4.340 0.002 0.000 0.265 409 L C -0.439 176.609 176.870 0.296 0.000 1.143 409 L CA -1.214 53.718 54.840 0.153 0.000 0.809 409 L CB 1.515 43.692 42.059 0.196 0.000 1.124 409 L HN 0.648 nan 8.230 nan 0.000 0.456 410 V N 1.712 121.694 119.914 0.115 0.000 3.007 410 V HA 0.574 4.695 4.120 0.002 0.000 0.311 410 V C -1.062 175.062 176.094 0.051 0.000 1.120 410 V CA -0.565 61.890 62.300 0.257 0.000 0.980 410 V CB 2.464 34.453 31.823 0.277 0.000 1.033 410 V HN 0.452 nan 8.190 nan 0.000 0.429 411 F N 2.804 122.936 119.950 0.305 0.000 2.628 411 F HA 0.644 5.172 4.527 0.001 0.000 0.309 411 F C -0.473 175.516 175.800 0.315 0.000 1.108 411 F CA -0.470 57.698 58.000 0.281 0.000 0.971 411 F CB 1.981 41.108 39.000 0.211 0.000 1.279 411 F HN 0.179 nan 8.300 nan 0.000 0.441 412 I N 4.186 125.048 120.570 0.487 0.000 2.466 412 I HA 0.426 4.597 4.170 0.002 0.000 0.279 412 I C -0.767 175.508 176.117 0.264 0.000 1.033 412 I CA -0.630 60.886 61.300 0.360 0.000 1.123 412 I CB 1.377 39.572 38.000 0.325 0.000 1.237 412 I HN 0.574 nan 8.210 nan 0.000 0.460 413 R N 3.917 124.554 120.500 0.227 0.000 2.732 413 R HA 0.562 4.903 4.340 0.002 0.000 0.278 413 R C -0.522 175.836 176.300 0.098 0.000 0.976 413 R CA -0.813 55.382 56.100 0.159 0.000 0.963 413 R CB 2.166 32.562 30.300 0.161 0.000 1.150 413 R HN 0.297 nan 8.270 nan 0.000 0.478 414 E N 2.962 123.199 120.200 0.062 0.000 2.042 414 E HA 0.095 4.446 4.350 0.002 0.000 0.260 414 E C 0.813 177.448 176.600 0.059 0.000 0.975 414 E CA -0.393 56.030 56.400 0.039 0.000 0.799 414 E CB 1.398 31.093 29.700 -0.007 0.000 1.131 414 E HN 0.610 nan 8.360 nan 0.000 0.423 415 V N 6.120 126.082 119.914 0.080 0.000 2.231 415 V HA -0.246 3.875 4.120 0.002 0.000 0.250 415 V C -0.740 175.396 176.094 0.069 0.000 1.058 415 V CA 2.198 64.546 62.300 0.081 0.000 1.022 415 V CB -1.472 30.404 31.823 0.089 0.000 0.640 415 V HN 0.533 nan 8.190 nan 0.000 0.445 416 P HA -0.138 nan 4.420 nan 0.000 0.216 416 P C 1.646 178.980 177.300 0.056 0.000 1.150 416 P CA 1.542 64.671 63.100 0.048 0.000 0.843 416 P CB -0.103 31.620 31.700 0.039 0.000 0.787 417 L N -2.442 118.811 121.223 0.050 0.000 2.567 417 L HA 0.158 4.499 4.340 0.002 0.000 0.225 417 L C 0.678 177.596 176.870 0.079 0.000 1.119 417 L CA 0.268 55.140 54.840 0.053 0.000 0.871 417 L CB -0.976 41.084 42.059 0.003 0.000 1.036 417 L HN 0.032 nan 8.230 nan 0.000 0.459 418 N N 0.431 119.185 118.700 0.090 0.000 2.741 418 N HA -0.160 4.581 4.740 0.002 0.000 0.251 418 N C -0.004 175.534 175.510 0.046 0.000 1.112 418 N CA 1.074 54.182 53.050 0.096 0.000 0.750 418 N CB -1.061 37.532 38.487 0.176 0.000 1.119 418 N HN 0.457 nan 8.380 nan 0.000 0.561 419 T N -1.276 113.298 114.554 0.032 0.000 2.829 419 T HA 0.595 4.946 4.350 0.002 0.000 0.282 419 T C 0.606 175.340 174.700 0.057 0.000 0.990 419 T CA -0.819 61.293 62.100 0.020 0.000 1.028 419 T CB 1.398 70.254 68.868 -0.020 0.000 0.951 419 T HN 0.226 nan 8.240 nan 0.000 0.460 420 I N 4.006 124.627 120.570 0.086 0.000 2.294 420 I HA 0.202 4.373 4.170 0.002 0.000 0.295 420 I C 1.189 177.353 176.117 0.078 0.000 1.098 420 I CA -0.548 60.841 61.300 0.149 0.000 1.277 420 I CB 0.349 38.482 38.000 0.222 0.000 1.434 420 I HN 0.700 nan 8.210 nan 0.000 0.498 421 I N 5.198 125.791 120.570 0.039 0.000 2.235 421 I HA -0.046 4.125 4.170 0.002 0.000 0.241 421 I C 0.348 176.239 176.117 -0.376 0.000 1.085 421 I CA 1.349 62.553 61.300 -0.160 0.000 1.378 421 I CB -0.012 37.906 38.000 -0.136 0.000 1.076 421 I HN 0.303 nan 8.210 nan 0.000 0.415 422 F N 0.005 120.001 119.950 0.077 0.000 2.631 422 F HA 0.665 5.193 4.527 0.001 0.000 0.328 422 F C -0.027 175.784 175.800 0.017 0.000 1.067 422 F CA -0.911 57.083 58.000 -0.009 0.000 0.969 422 F CB 1.751 40.801 39.000 0.084 0.000 1.332 422 F HN -0.164 nan 8.300 nan 0.000 0.490 423 M N 0.275 119.931 119.600 0.092 0.000 3.012 423 M HA 0.903 5.384 4.480 0.002 0.000 0.272 423 M C -0.903 175.456 176.300 0.100 0.000 1.187 423 M CA -0.642 54.610 55.300 -0.080 0.000 0.813 423 M CB 2.282 34.717 32.600 -0.275 0.000 1.626 423 M HN 0.918 nan 8.290 nan 0.000 0.507 424 G N 0.556 109.356 108.800 -0.001 0.000 2.343 424 G HA2 0.402 4.363 3.960 0.002 0.000 0.289 424 G HA3 0.402 4.363 3.960 0.002 0.000 0.289 424 G C -2.480 172.484 174.900 0.106 0.000 1.295 424 G CA -0.829 44.448 45.100 0.295 0.000 0.869 424 G HN 0.999 nan 8.290 nan 0.000 0.522 425 R N -0.113 120.464 120.500 0.128 0.000 2.514 425 R HA 0.587 4.928 4.340 0.002 0.000 0.296 425 R C -1.367 174.784 176.300 -0.249 0.000 1.012 425 R CA -0.562 55.505 56.100 -0.055 0.000 0.897 425 R CB 1.937 32.286 30.300 0.082 0.000 1.184 425 R HN 0.520 nan 8.270 nan 0.000 0.440 426 V N 4.460 123.970 119.914 -0.674 0.000 2.368 426 V HA 0.336 4.457 4.120 0.002 0.000 0.266 426 V C 0.884 176.572 176.094 -0.676 0.000 1.045 426 V CA 0.161 61.942 62.300 -0.865 0.000 0.899 426 V CB 0.880 31.822 31.823 -1.469 0.000 1.006 426 V HN 0.947 nan 8.190 nan 0.000 0.470 427 A N 4.556 127.152 122.820 -0.375 0.000 2.382 427 A HA 0.329 4.650 4.320 0.002 0.000 0.228 427 A C 0.724 178.145 177.584 -0.273 0.000 1.217 427 A CA 0.046 51.957 52.037 -0.210 0.000 0.923 427 A CB -0.026 18.907 19.000 -0.112 0.000 0.979 427 A HN 0.752 nan 8.150 nan 0.000 0.515 428 N N -0.274 118.183 118.700 -0.405 0.000 2.664 428 N HA 0.300 5.041 4.740 0.002 0.000 0.268 428 N C -2.566 172.649 175.510 -0.492 0.000 1.222 428 N CA -1.138 51.571 53.050 -0.569 0.000 0.805 428 N CB 1.671 39.949 38.487 -0.349 0.000 1.399 428 N HN -0.177 nan 8.380 nan 0.000 0.547 429 P HA -0.044 nan 4.420 nan 0.000 0.221 429 P C 0.920 178.128 177.300 -0.153 0.000 1.150 429 P CA 0.550 63.468 63.100 -0.304 0.000 0.800 429 P CB 0.186 31.761 31.700 -0.207 0.000 0.787 430 c N -0.310 118.142 118.600 -0.248 0.000 2.396 430 c HA -0.080 4.491 4.570 0.002 0.000 0.281 430 c C 1.666 175.720 174.090 -0.059 0.000 1.208 430 c CA 1.033 57.291 56.329 -0.117 0.000 1.754 430 c CB -1.779 40.652 42.510 -0.133 0.000 2.044 430 c HN 0.312 nan 8.230 nan 0.000 0.449 431 V N 0.000 119.867 119.914 -0.078 0.000 2.409 431 V HA 0.000 4.121 4.120 0.002 0.000 0.244 431 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 431 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 431 V HN 0.000 nan 8.190 nan 0.000 0.556