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 1ou5_1_B DATA FIRST_RESID -1 DATA SEQUENCE DKMKLQSPEF QSLFTEGLKS LTELFVKENH ELRIAGGAVR DLLNGVKPQD DATA SEQUENCE IDFATTATPT QMKEMFQSAG IRMINNRGEK HGTITARLHE ENFEITTLRI DATA SEQUENCE XXXXXXXXXX XXFTTDWQKD AERRDLTINS MFLGFDGTLF DYFNGYEDLK DATA SEQUENCE NKKVRFVGHA KQRIQEDYLR ILRYFRFYGR IVDKPGDHDP ETLEAIAENA DATA SEQUENCE KGLAGISGER IWVELKKILV GNHVNHLIHL IYDLDVAPYI GLPANASLEE DATA SEQUENCE FDKVSKNVDG FSPKPVTLLA SLFKVQDDVT KLDLRLKIAK EEKNLGLFIV DATA SEQUENCE KNRKDLIKAT DSSDPLKPYQ DFIIDSREPD ATTRVCELLK YQGEHCLLKE DATA SEQUENCE MQQWSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 D HA 0.000 nan 4.640 nan 0.000 0.175 -1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 -1 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 -1 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 0 K N 0.226 120.613 120.400 -0.021 0.000 2.334 0 K HA 0.259 4.578 4.320 -0.001 0.000 0.195 0 K C 0.914 177.498 176.600 -0.027 0.000 1.045 0 K CA 0.187 56.463 56.287 -0.018 0.000 1.004 0 K CB 0.682 33.173 32.500 -0.016 0.000 0.837 0 K HN 0.219 nan 8.250 nan 0.000 0.510 1 M N 2.397 121.968 119.600 -0.048 0.000 2.111 1 M HA 0.228 4.708 4.480 -0.001 0.000 0.351 1 M C -0.444 175.802 176.300 -0.091 0.000 1.214 1 M CA -0.539 54.721 55.300 -0.066 0.000 1.120 1 M CB 0.519 33.069 32.600 -0.085 0.000 1.443 1 M HN -0.298 nan 8.290 nan 0.000 0.429 2 K N 2.119 122.478 120.400 -0.068 0.000 2.098 2 K HA 0.541 4.860 4.320 -0.001 0.000 0.261 2 K C -0.502 176.034 176.600 -0.107 0.000 0.987 2 K CA -0.459 55.781 56.287 -0.080 0.000 0.916 2 K CB 1.260 33.743 32.500 -0.028 0.000 1.039 2 K HN 0.641 nan 8.250 nan 0.000 0.455 3 L N 3.086 124.206 121.223 -0.171 0.000 2.281 3 L HA 0.225 4.565 4.340 -0.001 0.000 0.285 3 L C -0.753 176.040 176.870 -0.128 0.000 1.074 3 L CA 0.076 54.788 54.840 -0.213 0.000 0.817 3 L CB 0.218 42.045 42.059 -0.386 0.000 1.168 3 L HN 0.641 nan 8.230 nan 0.000 0.434 4 Q N 4.904 124.684 119.800 -0.034 0.000 2.294 4 Q HA 0.558 4.897 4.340 -0.001 0.000 0.264 4 Q C -1.783 174.272 176.000 0.092 0.000 0.992 4 Q CA -0.636 55.214 55.803 0.078 0.000 0.747 4 Q CB 1.921 30.706 28.738 0.078 0.000 1.262 4 Q HN 0.681 nan 8.270 nan 0.000 0.452 5 S N 2.075 117.879 115.700 0.173 0.000 2.579 5 S HA 0.626 5.096 4.470 -0.001 0.000 0.272 5 S C -2.299 172.397 174.600 0.160 0.000 1.141 5 S CA -1.076 57.207 58.200 0.139 0.000 0.843 5 S CB 2.024 65.291 63.200 0.112 0.000 1.122 5 S HN 0.503 nan 8.310 nan 0.000 0.468 6 P HA -0.158 nan 4.420 nan 0.000 0.215 6 P C 1.259 178.606 177.300 0.078 0.000 1.157 6 P CA 1.541 64.686 63.100 0.074 0.000 0.863 6 P CB -0.135 31.592 31.700 0.046 0.000 0.787 7 E N 0.310 120.561 120.200 0.084 0.000 2.013 7 E HA -0.238 4.112 4.350 -0.001 0.000 0.202 7 E C 2.149 178.812 176.600 0.105 0.000 1.018 7 E CA 1.117 57.562 56.400 0.075 0.000 0.834 7 E CB -1.711 28.032 29.700 0.072 0.000 0.770 7 E HN 0.199 nan 8.360 nan 0.000 0.459 8 F N 2.516 122.477 119.950 0.018 0.000 2.115 8 F HA -0.267 4.259 4.527 -0.001 0.000 0.300 8 F C 2.660 178.520 175.800 0.100 0.000 1.092 8 F CA 2.241 60.258 58.000 0.028 0.000 1.245 8 F CB -0.488 38.546 39.000 0.057 0.000 0.995 8 F HN 0.022 nan 8.300 nan 0.000 0.481 9 Q N 0.657 120.482 119.800 0.043 0.000 2.135 9 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 9 Q C 2.246 178.257 176.000 0.018 0.000 0.981 9 Q CA 2.410 58.221 55.803 0.014 0.000 0.856 9 Q CB -0.516 28.260 28.738 0.062 0.000 0.902 9 Q HN 0.536 nan 8.270 nan 0.000 0.425 10 S N -0.895 114.789 115.700 -0.027 0.000 2.489 10 S HA -0.011 4.459 4.470 -0.001 0.000 0.228 10 S C 1.822 176.360 174.600 -0.104 0.000 0.995 10 S CA 0.475 58.654 58.200 -0.035 0.000 0.934 10 S CB -0.368 62.819 63.200 -0.023 0.000 0.771 10 S HN 0.433 nan 8.310 nan 0.000 0.522 11 L N -0.182 120.894 121.223 -0.245 0.000 2.127 11 L HA 0.000 4.339 4.340 -0.001 0.000 0.211 11 L C 0.576 177.196 176.870 -0.415 0.000 1.089 11 L CA 0.924 55.550 54.840 -0.357 0.000 0.757 11 L CB -0.729 41.005 42.059 -0.543 0.000 0.899 11 L HN 0.289 nan 8.230 nan 0.000 0.434 12 F N 1.286 121.068 119.950 -0.280 0.000 2.626 12 F HA -0.011 4.516 4.527 -0.001 0.000 0.368 12 F C 1.617 177.326 175.800 -0.152 0.000 1.227 12 F CA -0.332 57.508 58.000 -0.265 0.000 1.302 12 F CB -1.212 37.595 39.000 -0.322 0.000 1.733 12 F HN 0.040 nan 8.300 nan 0.000 0.672 13 T N -2.665 111.881 114.554 -0.012 0.000 2.701 13 T HA 0.020 4.369 4.350 -0.001 0.000 0.303 13 T C 1.334 176.031 174.700 -0.004 0.000 1.030 13 T CA -0.707 61.398 62.100 0.008 0.000 1.010 13 T CB 0.690 69.575 68.868 0.029 0.000 1.007 13 T HN 0.538 nan 8.240 nan 0.000 0.532 14 E N 0.109 120.299 120.200 -0.016 0.000 2.455 14 E HA -0.026 4.323 4.350 -0.001 0.000 0.202 14 E C 1.603 178.041 176.600 -0.270 0.000 1.045 14 E CA 0.957 57.316 56.400 -0.069 0.000 0.872 14 E CB -0.451 29.254 29.700 0.008 0.000 0.792 14 E HN 0.900 nan 8.360 nan 0.000 0.542 15 G N 0.612 109.318 108.800 -0.157 0.000 2.695 15 G HA2 0.039 3.998 3.960 -0.001 0.000 0.205 15 G HA3 0.039 3.998 3.960 -0.001 0.000 0.205 15 G C 1.299 176.132 174.900 -0.111 0.000 1.068 15 G CA -0.399 44.573 45.100 -0.213 0.000 0.842 15 G HN 0.119 nan 8.290 nan 0.000 0.628 16 L N 0.382 121.609 121.223 0.006 0.000 2.083 16 L HA 0.007 4.347 4.340 -0.001 0.000 0.209 16 L C 2.756 179.491 176.870 -0.224 0.000 1.083 16 L CA 1.199 55.919 54.840 -0.199 0.000 0.752 16 L CB -0.056 41.952 42.059 -0.086 0.000 0.899 16 L HN 0.036 nan 8.230 nan 0.000 0.433 17 K N -0.269 120.068 120.400 -0.105 0.000 2.057 17 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 17 K C 2.131 178.685 176.600 -0.075 0.000 1.049 17 K CA 1.644 57.898 56.287 -0.053 0.000 0.931 17 K CB -0.263 32.209 32.500 -0.047 0.000 0.714 17 K HN 0.344 nan 8.250 nan 0.000 0.440 18 S N 1.921 117.540 115.700 -0.135 0.000 2.370 18 S HA -0.139 4.330 4.470 -0.001 0.000 0.226 18 S C 2.015 176.580 174.600 -0.059 0.000 1.033 18 S CA 0.963 59.117 58.200 -0.076 0.000 1.011 18 S CB -0.275 62.880 63.200 -0.075 0.000 0.852 18 S HN 0.234 nan 8.310 nan 0.000 0.457 19 L N 1.110 122.211 121.223 -0.203 0.000 1.970 19 L HA -0.190 4.150 4.340 -0.001 0.000 0.212 19 L C 2.652 179.500 176.870 -0.036 0.000 1.071 19 L CA 1.719 56.422 54.840 -0.227 0.000 0.751 19 L CB -1.216 40.413 42.059 -0.715 0.000 0.889 19 L HN 0.361 nan 8.230 nan 0.000 0.432 20 T N -0.964 113.582 114.554 -0.013 0.000 2.624 20 T HA -0.318 4.032 4.350 -0.001 0.000 0.268 20 T C 1.631 176.416 174.700 0.141 0.000 1.041 20 T CA 1.808 64.004 62.100 0.159 0.000 1.159 20 T CB -0.348 68.672 68.868 0.252 0.000 0.863 20 T HN 0.382 nan 8.240 nan 0.000 0.434 21 E N 0.274 120.524 120.200 0.085 0.000 2.055 21 E HA -0.232 4.118 4.350 -0.001 0.000 0.209 21 E C 2.199 178.847 176.600 0.080 0.000 1.036 21 E CA 1.613 58.053 56.400 0.068 0.000 0.849 21 E CB -0.277 29.448 29.700 0.041 0.000 0.767 21 E HN 0.254 nan 8.360 nan 0.000 0.461 22 L N 0.168 121.447 121.223 0.094 0.000 1.971 22 L HA -0.196 4.143 4.340 -0.001 0.000 0.215 22 L C 2.304 179.219 176.870 0.076 0.000 1.072 22 L CA 1.861 56.745 54.840 0.074 0.000 0.758 22 L CB -0.830 41.282 42.059 0.089 0.000 0.889 22 L HN 0.191 nan 8.230 nan 0.000 0.433 23 F N -1.227 118.693 119.950 -0.050 0.000 2.269 23 F HA -0.176 4.351 4.527 -0.001 0.000 0.301 23 F C 2.277 178.070 175.800 -0.011 0.000 1.082 23 F CA 1.364 59.352 58.000 -0.021 0.000 1.360 23 F CB -0.671 38.321 39.000 -0.013 0.000 1.041 23 F HN -0.051 nan 8.300 nan 0.000 0.512 24 V N -0.566 119.440 119.914 0.154 0.000 2.407 24 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 24 V C 2.078 178.172 176.094 -0.001 0.000 1.041 24 V CA 1.476 63.818 62.300 0.070 0.000 1.040 24 V CB -0.516 31.353 31.823 0.076 0.000 0.671 24 V HN 0.194 nan 8.190 nan 0.000 0.455 25 K N 0.067 120.465 120.400 -0.003 0.000 2.362 25 K HA -0.143 4.176 4.320 -0.001 0.000 0.200 25 K C 1.687 178.235 176.600 -0.087 0.000 1.046 25 K CA 1.003 57.268 56.287 -0.036 0.000 0.952 25 K CB 0.011 32.498 32.500 -0.022 0.000 0.753 25 K HN 0.279 nan 8.250 nan 0.000 0.466 26 E N 0.780 120.906 120.200 -0.123 0.000 2.476 26 E HA 0.027 4.376 4.350 -0.001 0.000 0.196 26 E C -0.768 175.575 176.600 -0.428 0.000 1.029 26 E CA -0.176 56.098 56.400 -0.209 0.000 0.896 26 E CB -0.107 29.482 29.700 -0.184 0.000 1.012 26 E HN 0.086 nan 8.360 nan 0.000 0.475 27 N N 2.184 120.704 118.700 -0.299 0.000 2.560 27 N HA -0.233 4.506 4.740 -0.001 0.000 0.296 27 N C -1.761 173.389 175.510 -0.599 0.000 1.257 27 N CA 0.793 53.645 53.050 -0.331 0.000 0.717 27 N CB -0.888 37.429 38.487 -0.283 0.000 0.951 27 N HN 0.278 nan 8.380 nan 0.000 0.542 28 H N 1.192 120.252 119.070 -0.017 0.000 3.006 28 H HA 0.068 4.624 4.556 -0.001 0.000 0.304 28 H C -0.532 174.860 175.328 0.106 0.000 1.403 28 H CA -0.550 55.504 56.048 0.011 0.000 1.615 28 H CB 0.541 30.256 29.762 -0.080 0.000 1.935 28 H HN 0.308 nan 8.280 nan 0.000 0.626 29 E N 2.504 122.799 120.200 0.159 0.000 2.900 29 E HA -0.069 4.280 4.350 -0.001 0.000 0.259 29 E C -0.296 176.372 176.600 0.113 0.000 0.918 29 E CA 0.466 56.926 56.400 0.100 0.000 0.960 29 E CB 0.557 30.291 29.700 0.058 0.000 0.908 29 E HN 0.495 nan 8.360 nan 0.000 0.511 30 L N 4.808 126.037 121.223 0.010 0.000 2.385 30 L HA 0.524 4.864 4.340 -0.001 0.000 0.273 30 L C -0.478 176.216 176.870 -0.293 0.000 0.990 30 L CA -0.642 54.146 54.840 -0.087 0.000 0.821 30 L CB 1.132 43.062 42.059 -0.215 0.000 1.279 30 L HN 0.471 nan 8.230 nan 0.000 0.412 31 R N 4.066 124.505 120.500 -0.103 0.000 2.885 31 R HA 0.612 4.952 4.340 -0.001 0.000 0.260 31 R C -1.153 175.286 176.300 0.231 0.000 1.107 31 R CA -0.853 55.216 56.100 -0.051 0.000 0.978 31 R CB 2.218 32.565 30.300 0.077 0.000 1.227 31 R HN 0.684 nan 8.270 nan 0.000 0.473 32 I N -0.390 120.355 120.570 0.291 0.000 2.493 32 I HA 0.826 4.996 4.170 -0.001 0.000 0.298 32 I C -1.033 175.170 176.117 0.144 0.000 0.998 32 I CA -0.335 61.080 61.300 0.193 0.000 1.137 32 I CB 1.739 39.814 38.000 0.124 0.000 1.310 32 I HN 0.779 nan 8.210 nan 0.000 0.445 33 A N 4.337 127.186 122.820 0.048 0.000 2.524 33 A HA 0.950 5.270 4.320 -0.001 0.000 0.289 33 A C 0.115 177.635 177.584 -0.107 0.000 1.248 33 A CA -0.241 51.771 52.037 -0.041 0.000 0.712 33 A CB 0.494 19.474 19.000 -0.033 0.000 1.312 33 A HN 1.933 nan 8.150 nan 0.000 0.441 34 G N -1.085 107.610 108.800 -0.175 0.000 2.598 34 G HA2 0.210 4.169 3.960 -0.001 0.000 0.244 34 G HA3 0.210 4.169 3.960 -0.001 0.000 0.244 34 G C 1.279 176.119 174.900 -0.100 0.000 1.302 34 G CA 0.838 45.862 45.100 -0.127 0.000 0.903 34 G HN 2.210 nan 8.290 nan 0.000 0.575 35 G N -0.174 108.593 108.800 -0.056 0.000 2.505 35 G HA2 0.140 4.100 3.960 -0.001 0.000 0.220 35 G HA3 0.140 4.100 3.960 -0.001 0.000 0.220 35 G C 2.274 177.154 174.900 -0.034 0.000 1.145 35 G CA 3.282 48.369 45.100 -0.021 0.000 0.761 35 G HN 2.149 nan 8.290 nan 0.000 0.571 36 A N -0.300 122.487 122.820 -0.054 0.000 2.054 36 A HA -0.027 4.292 4.320 -0.001 0.000 0.223 36 A C 2.555 180.108 177.584 -0.051 0.000 1.169 36 A CA 2.149 54.144 52.037 -0.070 0.000 0.655 36 A CB -0.433 18.485 19.000 -0.135 0.000 0.812 36 A HN 0.345 nan 8.150 nan 0.000 0.462 37 V N 0.162 120.040 119.914 -0.060 0.000 2.426 37 V HA -0.184 3.936 4.120 -0.001 0.000 0.242 37 V C 2.627 178.697 176.094 -0.041 0.000 1.036 37 V CA 1.986 64.252 62.300 -0.057 0.000 1.044 37 V CB -0.682 31.092 31.823 -0.082 0.000 0.688 37 V HN 0.835 nan 8.190 nan 0.000 0.462 38 R N 0.836 121.312 120.500 -0.040 0.000 2.081 38 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 38 R C 1.741 178.036 176.300 -0.008 0.000 1.131 38 R CA 2.052 58.139 56.100 -0.022 0.000 0.960 38 R CB -1.045 29.228 30.300 -0.045 0.000 0.856 38 R HN 0.377 nan 8.270 nan 0.000 0.436 39 D N 1.253 121.649 120.400 -0.007 0.000 2.137 39 D HA -0.198 4.441 4.640 -0.001 0.000 0.189 39 D C 2.078 178.382 176.300 0.005 0.000 0.998 39 D CA 1.896 55.896 54.000 0.000 0.000 0.839 39 D CB -0.366 40.433 40.800 -0.003 0.000 0.962 39 D HN 0.216 nan 8.370 nan 0.000 0.446 40 L N 0.527 121.755 121.223 0.008 0.000 2.064 40 L HA -0.237 4.102 4.340 -0.001 0.000 0.216 40 L C 2.725 179.604 176.870 0.015 0.000 1.077 40 L CA 0.887 55.740 54.840 0.023 0.000 0.766 40 L CB -0.430 41.641 42.059 0.021 0.000 0.890 40 L HN 0.090 nan 8.230 nan 0.000 0.435 41 L N -0.657 120.576 121.223 0.016 0.000 2.083 41 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 41 L C 2.022 178.915 176.870 0.039 0.000 1.083 41 L CA 1.021 55.897 54.840 0.061 0.000 0.752 41 L CB -0.510 41.629 42.059 0.133 0.000 0.899 41 L HN 0.357 nan 8.230 nan 0.000 0.433 42 N N -0.535 118.172 118.700 0.011 0.000 2.467 42 N HA -0.001 4.738 4.740 -0.001 0.000 0.184 42 N C 1.420 176.930 175.510 -0.000 0.000 1.106 42 N CA 1.058 54.105 53.050 -0.006 0.000 0.892 42 N CB 0.961 39.437 38.487 -0.017 0.000 0.969 42 N HN 0.469 nan 8.380 nan 0.000 0.454 43 G N -0.160 108.647 108.800 0.011 0.000 2.424 43 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.207 43 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.207 43 G C 0.142 175.050 174.900 0.012 0.000 1.061 43 G CA 0.042 45.150 45.100 0.014 0.000 0.657 43 G HN 0.333 nan 8.290 nan 0.000 0.508 44 V N 0.676 120.592 119.914 0.003 0.000 2.557 44 V HA 0.480 4.600 4.120 -0.001 0.000 0.301 44 V C 0.784 176.879 176.094 0.003 0.000 1.026 44 V CA 0.394 62.692 62.300 -0.002 0.000 1.137 44 V CB 0.953 32.770 31.823 -0.009 0.000 0.917 44 V HN 0.664 nan 8.190 nan 0.000 0.484 45 K N 7.618 128.018 120.400 -0.000 0.000 2.416 45 K HA 0.216 4.536 4.320 -0.001 0.000 0.283 45 K C -0.991 175.599 176.600 -0.017 0.000 1.037 45 K CA -0.982 55.305 56.287 -0.001 0.000 0.995 45 K CB 0.904 33.399 32.500 -0.009 0.000 0.938 45 K HN 0.670 nan 8.250 nan 0.000 0.475 46 P HA -0.262 nan 4.420 nan 0.000 0.212 46 P C -0.728 176.541 177.300 -0.052 0.000 1.174 46 P CA 1.224 64.298 63.100 -0.042 0.000 0.934 46 P CB -0.041 31.619 31.700 -0.068 0.000 0.791 47 Q N -1.503 118.259 119.800 -0.063 0.000 3.097 47 Q HA -0.142 4.197 4.340 -0.001 0.000 0.068 47 Q C -0.496 175.465 176.000 -0.066 0.000 1.636 47 Q CA 0.957 56.723 55.803 -0.061 0.000 0.314 47 Q CB -1.832 26.878 28.738 -0.047 0.000 0.590 47 Q HN 0.319 nan 8.270 nan 0.000 0.321 48 D N 1.447 121.805 120.400 -0.070 0.000 2.723 48 D HA -0.204 4.435 4.640 -0.001 0.000 0.236 48 D C -0.286 175.965 176.300 -0.083 0.000 1.138 48 D CA 1.310 55.274 54.000 -0.060 0.000 0.676 48 D CB -0.847 39.928 40.800 -0.042 0.000 1.069 48 D HN 0.550 nan 8.370 nan 0.000 0.430 49 I N 0.101 120.585 120.570 -0.144 0.000 2.872 49 I HA -0.073 4.097 4.170 -0.001 0.000 0.291 49 I C 1.051 176.994 176.117 -0.290 0.000 1.216 49 I CA 0.588 61.715 61.300 -0.288 0.000 1.424 49 I CB 0.340 38.005 38.000 -0.558 0.000 1.351 49 I HN 0.026 nan 8.210 nan 0.000 0.592 50 D N 6.274 126.511 120.400 -0.270 0.000 2.473 50 D HA 0.311 4.950 4.640 -0.001 0.000 0.226 50 D C -0.647 175.582 176.300 -0.118 0.000 1.089 50 D CA -0.352 53.577 54.000 -0.117 0.000 0.883 50 D CB 0.212 40.990 40.800 -0.035 0.000 1.029 50 D HN 0.106 nan 8.370 nan 0.000 0.517 51 F N 1.789 121.808 119.950 0.116 0.000 2.406 51 F HA 0.552 5.079 4.527 -0.001 0.000 0.327 51 F C 1.092 176.970 175.800 0.129 0.000 1.153 51 F CA -0.399 57.678 58.000 0.128 0.000 1.218 51 F CB 1.147 40.214 39.000 0.112 0.000 1.215 51 F HN 0.343 nan 8.300 nan 0.000 0.570 52 A N 1.218 124.240 122.820 0.336 0.000 2.422 52 A HA 0.659 4.979 4.320 -0.001 0.000 0.302 52 A C -0.763 176.940 177.584 0.198 0.000 1.041 52 A CA -0.540 51.657 52.037 0.268 0.000 0.708 52 A CB 1.726 20.940 19.000 0.357 0.000 1.257 52 A HN 0.643 nan 8.150 nan 0.000 0.414 53 T N -0.203 114.463 114.554 0.187 0.000 2.900 53 T HA 0.456 4.806 4.350 -0.001 0.000 0.295 53 T C 0.793 175.573 174.700 0.134 0.000 1.044 53 T CA 0.513 62.730 62.100 0.195 0.000 0.995 53 T CB 1.792 70.876 68.868 0.361 0.000 1.072 53 T HN 0.703 nan 8.240 nan 0.000 0.473 54 T N 2.369 116.995 114.554 0.119 0.000 3.085 54 T HA 0.368 4.718 4.350 -0.001 0.000 0.263 54 T C 0.792 175.513 174.700 0.035 0.000 1.127 54 T CA 0.710 62.862 62.100 0.086 0.000 1.103 54 T CB -0.626 68.304 68.868 0.103 0.000 0.921 54 T HN 0.793 nan 8.240 nan 0.000 0.510 55 A N 1.726 124.501 122.820 -0.074 0.000 2.388 55 A HA 0.539 4.858 4.320 -0.001 0.000 0.257 55 A C 0.814 178.294 177.584 -0.173 0.000 1.095 55 A CA -0.362 51.446 52.037 -0.382 0.000 0.791 55 A CB 0.203 18.620 19.000 -0.971 0.000 1.029 55 A HN 0.547 nan 8.150 nan 0.000 0.489 56 T N 0.414 114.876 114.554 -0.153 0.000 2.860 56 T HA 0.352 4.701 4.350 -0.001 0.000 0.299 56 T C -1.470 173.186 174.700 -0.074 0.000 1.045 56 T CA -0.946 61.115 62.100 -0.064 0.000 1.071 56 T CB 0.809 69.663 68.868 -0.023 0.000 0.985 56 T HN 0.468 nan 8.240 nan 0.000 0.537 57 P HA -0.081 nan 4.420 nan 0.000 0.220 57 P C 1.434 178.729 177.300 -0.007 0.000 1.148 57 P CA 0.987 64.036 63.100 -0.084 0.000 0.803 57 P CB -0.304 31.196 31.700 -0.333 0.000 0.782 58 T N 1.792 116.357 114.554 0.019 0.000 2.595 58 T HA -0.212 4.138 4.350 -0.001 0.000 0.264 58 T C 2.005 176.714 174.700 0.014 0.000 1.058 58 T CA 2.084 64.216 62.100 0.053 0.000 1.166 58 T CB -1.002 67.897 68.868 0.052 0.000 0.863 58 T HN 0.426 nan 8.240 nan 0.000 0.415 59 Q N 0.579 120.355 119.800 -0.039 0.000 2.437 59 Q HA 0.049 4.388 4.340 -0.001 0.000 0.210 59 Q C 2.164 178.079 176.000 -0.142 0.000 0.972 59 Q CA 0.909 56.663 55.803 -0.082 0.000 0.903 59 Q CB -0.572 28.101 28.738 -0.109 0.000 0.967 59 Q HN 0.484 nan 8.270 nan 0.000 0.486 60 M N 1.016 120.545 119.600 -0.117 0.000 2.132 60 M HA -0.126 4.354 4.480 -0.001 0.000 0.263 60 M C 2.332 178.645 176.300 0.022 0.000 1.065 60 M CA 1.598 56.821 55.300 -0.129 0.000 1.122 60 M CB -0.193 32.490 32.600 0.139 0.000 1.365 60 M HN 0.198 nan 8.290 nan 0.000 0.411 61 K N 0.859 121.346 120.400 0.144 0.000 2.026 61 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 61 K C 1.536 178.192 176.600 0.093 0.000 1.048 61 K CA 1.521 57.924 56.287 0.193 0.000 0.929 61 K CB -0.131 32.456 32.500 0.146 0.000 0.713 61 K HN 0.227 nan 8.250 nan 0.000 0.439 62 E N 0.011 120.228 120.200 0.027 0.000 2.527 62 E HA -0.139 4.210 4.350 -0.001 0.000 0.204 62 E C 1.390 177.961 176.600 -0.049 0.000 1.132 62 E CA 0.251 56.651 56.400 0.000 0.000 0.905 62 E CB 0.085 29.783 29.700 -0.005 0.000 0.875 62 E HN 0.391 nan 8.360 nan 0.000 0.548 63 M N -1.403 118.134 119.600 -0.105 0.000 2.724 63 M HA 0.096 4.576 4.480 -0.001 0.000 0.231 63 M C 0.571 176.747 176.300 -0.208 0.000 1.568 63 M CA 0.184 55.342 55.300 -0.238 0.000 1.153 63 M CB 0.311 32.621 32.600 -0.483 0.000 1.345 63 M HN 0.085 nan 8.290 nan 0.000 0.555 64 F N 1.354 121.303 119.950 -0.002 0.000 2.163 64 F HA -0.050 4.476 4.527 -0.001 0.000 0.297 64 F C 2.642 178.459 175.800 0.030 0.000 1.094 64 F CA 1.134 59.153 58.000 0.031 0.000 1.290 64 F CB -0.751 38.282 39.000 0.055 0.000 1.017 64 F HN 0.172 nan 8.300 nan 0.000 0.483 65 Q N -0.090 119.832 119.800 0.204 0.000 2.084 65 Q HA -0.180 4.160 4.340 -0.001 0.000 0.202 65 Q C 2.560 178.608 176.000 0.080 0.000 0.978 65 Q CA 1.637 57.514 55.803 0.123 0.000 0.844 65 Q CB -0.983 27.811 28.738 0.092 0.000 0.898 65 Q HN 0.367 nan 8.270 nan 0.000 0.426 66 S N 0.249 115.979 115.700 0.050 0.000 2.353 66 S HA -0.129 4.341 4.470 -0.001 0.000 0.222 66 S C 1.592 176.213 174.600 0.035 0.000 1.035 66 S CA 1.358 59.573 58.200 0.024 0.000 1.025 66 S CB -0.111 63.083 63.200 -0.010 0.000 0.902 66 S HN 0.408 nan 8.310 nan 0.000 0.440 67 A N -0.134 122.716 122.820 0.049 0.000 2.327 67 A HA 0.520 4.840 4.320 -0.001 0.000 0.228 67 A C 1.318 178.960 177.584 0.097 0.000 1.275 67 A CA 0.569 52.646 52.037 0.066 0.000 0.875 67 A CB -1.333 17.708 19.000 0.068 0.000 0.925 67 A HN 1.319 nan 8.150 nan 0.000 0.493 68 G N 0.175 109.032 108.800 0.094 0.000 2.393 68 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.299 68 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.299 68 G C -0.080 174.886 174.900 0.110 0.000 0.990 68 G CA 0.653 45.806 45.100 0.089 0.000 1.118 68 G HN 0.580 nan 8.290 nan 0.000 0.513 69 I N 0.030 120.699 120.570 0.166 0.000 2.330 69 I HA 0.298 4.467 4.170 -0.001 0.000 0.289 69 I C 0.951 177.122 176.117 0.090 0.000 1.001 69 I CA -0.963 60.438 61.300 0.168 0.000 1.193 69 I CB 1.320 39.515 38.000 0.325 0.000 1.345 69 I HN 0.246 nan 8.210 nan 0.000 0.461 70 R N 6.983 127.509 120.500 0.043 0.000 2.537 70 R HA 0.355 4.694 4.340 -0.001 0.000 0.280 70 R C -0.738 175.530 176.300 -0.053 0.000 1.058 70 R CA 0.082 56.187 56.100 0.009 0.000 1.057 70 R CB 0.629 30.938 30.300 0.015 0.000 0.973 70 R HN 0.590 nan 8.270 nan 0.000 0.438 71 M N 5.668 125.235 119.600 -0.055 0.000 2.598 71 M HA 0.492 4.971 4.480 -0.001 0.000 0.317 71 M C 0.027 176.306 176.300 -0.035 0.000 1.201 71 M CA -0.779 54.466 55.300 -0.092 0.000 0.971 71 M CB 1.792 34.346 32.600 -0.078 0.000 1.657 71 M HN 0.626 nan 8.290 nan 0.000 0.470 72 I N -2.598 117.954 120.570 -0.029 0.000 3.524 72 I HA 0.462 4.631 4.170 -0.001 0.000 0.312 72 I C -0.783 175.338 176.117 0.007 0.000 1.203 72 I CA -1.055 60.241 61.300 -0.006 0.000 0.974 72 I CB 1.741 39.737 38.000 -0.007 0.000 1.352 72 I HN 0.843 nan 8.210 nan 0.000 0.475 73 N N 1.662 120.368 118.700 0.011 0.000 2.689 73 N HA -0.219 4.520 4.740 -0.001 0.000 0.263 73 N C -0.086 175.442 175.510 0.030 0.000 0.987 73 N CA 0.504 53.566 53.050 0.019 0.000 0.782 73 N CB -1.158 37.340 38.487 0.018 0.000 0.903 73 N HN 0.548 nan 8.380 nan 0.000 0.547 74 N N 0.936 119.655 118.700 0.032 0.000 2.075 74 N HA 0.149 4.889 4.740 -0.001 0.000 0.192 74 N C -0.143 175.395 175.510 0.047 0.000 1.081 74 N CA 0.283 53.359 53.050 0.044 0.000 0.985 74 N CB 0.100 38.612 38.487 0.041 0.000 1.154 74 N HN 0.209 nan 8.380 nan 0.000 0.484 75 R N 0.145 120.668 120.500 0.038 0.000 3.022 75 R HA -0.232 4.107 4.340 -0.001 0.000 0.248 75 R C 0.899 177.223 176.300 0.040 0.000 0.874 75 R CA 0.195 56.315 56.100 0.032 0.000 0.626 75 R CB -2.078 28.239 30.300 0.029 0.000 1.255 75 R HN 0.847 nan 8.270 nan 0.000 0.496 76 G N 0.590 109.416 108.800 0.044 0.000 3.246 76 G HA2 -0.512 3.448 3.960 -0.001 0.000 0.227 76 G HA3 -0.512 3.448 3.960 -0.001 0.000 0.227 76 G C 0.367 175.334 174.900 0.112 0.000 1.291 76 G CA 1.154 46.288 45.100 0.058 0.000 0.900 76 G HN 0.769 nan 8.290 nan 0.000 0.538 77 E N -0.010 120.238 120.200 0.081 0.000 2.539 77 E HA -0.328 4.021 4.350 -0.001 0.000 0.253 77 E C 0.658 177.308 176.600 0.083 0.000 1.145 77 E CA 1.700 58.147 56.400 0.078 0.000 0.738 77 E CB -1.264 28.486 29.700 0.083 0.000 1.308 77 E HN 1.227 nan 8.360 nan 0.000 0.409 78 K N 0.068 120.517 120.400 0.081 0.000 3.071 78 K HA -0.288 4.032 4.320 -0.001 0.000 0.265 78 K C -0.291 176.366 176.600 0.096 0.000 1.060 78 K CA 0.988 57.318 56.287 0.072 0.000 0.767 78 K CB -1.660 30.872 32.500 0.055 0.000 1.241 78 K HN 0.606 nan 8.250 nan 0.000 0.486 79 H N -0.990 118.081 119.070 0.000 0.000 3.072 79 H HA -0.127 4.429 4.556 -0.001 0.000 0.286 79 H C 1.421 176.746 175.328 -0.005 0.000 0.900 79 H CA 2.763 58.811 56.048 -0.000 0.000 1.334 79 H CB -0.036 29.716 29.762 -0.017 0.000 1.150 79 H HN 0.675 nan 8.280 nan 0.000 0.597 80 G N 2.325 110.928 108.800 -0.328 0.000 2.352 80 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.204 80 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.204 80 G C 0.146 174.998 174.900 -0.080 0.000 1.004 80 G CA 0.071 45.063 45.100 -0.180 0.000 0.648 80 G HN 0.862 nan 8.290 nan 0.000 0.491 81 T N 1.714 116.244 114.554 -0.040 0.000 2.797 81 T HA 0.755 5.105 4.350 -0.001 0.000 0.279 81 T C 0.002 174.722 174.700 0.033 0.000 0.991 81 T CA -0.092 62.027 62.100 0.033 0.000 0.979 81 T CB 2.003 70.905 68.868 0.057 0.000 0.943 81 T HN 0.380 nan 8.240 nan 0.000 0.444 82 I N 1.385 121.998 120.570 0.071 0.000 3.108 82 I HA 0.582 4.752 4.170 -0.001 0.000 0.312 82 I C -0.320 175.830 176.117 0.055 0.000 1.095 82 I CA -0.993 60.346 61.300 0.065 0.000 1.000 82 I CB 2.763 40.820 38.000 0.096 0.000 1.229 82 I HN 0.482 nan 8.210 nan 0.000 0.454 83 T N 2.215 116.763 114.554 -0.010 0.000 3.011 83 T HA 0.636 4.985 4.350 -0.001 0.000 0.303 83 T C -0.492 174.119 174.700 -0.148 0.000 0.997 83 T CA -0.475 61.609 62.100 -0.028 0.000 1.007 83 T CB 1.693 70.566 68.868 0.009 0.000 1.017 83 T HN 0.684 nan 8.240 nan 0.000 0.443 84 A N 2.386 125.079 122.820 -0.210 0.000 2.326 84 A HA 0.821 5.140 4.320 -0.001 0.000 0.303 84 A C 1.119 178.699 177.584 -0.007 0.000 1.164 84 A CA -0.523 51.332 52.037 -0.305 0.000 0.929 84 A CB 0.995 19.595 19.000 -0.668 0.000 1.363 84 A HN 0.683 nan 8.150 nan 0.000 0.498 85 R N -1.336 119.190 120.500 0.045 0.000 2.194 85 R HA 0.283 4.623 4.340 -0.001 0.000 0.194 85 R C -0.284 176.167 176.300 0.252 0.000 0.985 85 R CA 0.037 56.204 56.100 0.112 0.000 1.104 85 R CB -0.483 29.849 30.300 0.053 0.000 1.092 85 R HN 0.751 nan 8.270 nan 0.000 0.555 86 L N 3.583 124.968 121.223 0.271 0.000 3.913 86 L HA -0.243 4.096 4.340 -0.001 0.000 0.544 86 L C -0.631 176.512 176.870 0.456 0.000 1.002 86 L CA 0.510 55.579 54.840 0.382 0.000 1.008 86 L CB -0.698 41.561 42.059 0.334 0.000 0.760 86 L HN 0.623 nan 8.230 nan 0.000 0.846 87 H N 2.246 121.388 119.070 0.120 0.000 2.626 87 H HA -0.152 4.404 4.556 -0.001 0.000 0.317 87 H C 0.500 175.867 175.328 0.066 0.000 1.140 87 H CA 0.958 57.058 56.048 0.087 0.000 1.134 87 H CB -1.476 28.341 29.762 0.092 0.000 1.486 87 H HN 0.622 nan 8.280 nan 0.000 0.417 88 E N -0.865 119.412 120.200 0.129 0.000 2.452 88 E HA -0.300 4.049 4.350 -0.001 0.000 0.155 88 E C 0.951 177.570 176.600 0.031 0.000 1.746 88 E CA 1.282 57.718 56.400 0.060 0.000 0.636 88 E CB -0.615 29.104 29.700 0.032 0.000 1.069 88 E HN 0.926 nan 8.360 nan 0.000 0.335 89 E N 1.343 121.535 120.200 -0.013 0.000 2.652 89 E HA 0.034 4.384 4.350 -0.001 0.000 0.197 89 E C -0.706 175.653 176.600 -0.402 0.000 0.936 89 E CA 0.316 56.597 56.400 -0.199 0.000 1.638 89 E CB 0.520 30.075 29.700 -0.242 0.000 1.884 89 E HN 0.508 nan 8.360 nan 0.000 1.005 90 N N -0.255 118.267 118.700 -0.298 0.000 4.065 90 N HA -0.185 4.554 4.740 -0.001 0.000 0.309 90 N C -1.724 173.492 175.510 -0.490 0.000 2.189 90 N CA 0.765 53.670 53.050 -0.241 0.000 2.863 90 N CB -0.362 38.033 38.487 -0.154 0.000 0.362 90 N HN 0.056 nan 8.380 nan 0.000 0.685 91 F N 1.426 121.385 119.950 0.014 0.000 2.646 91 F HA 0.230 4.757 4.527 -0.001 0.000 0.364 91 F C 0.490 176.358 175.800 0.114 0.000 1.137 91 F CA -0.662 57.378 58.000 0.067 0.000 1.085 91 F CB 1.266 40.169 39.000 -0.162 0.000 1.331 91 F HN 0.251 nan 8.300 nan 0.000 0.472 92 E N 4.383 124.776 120.200 0.321 0.000 1.939 92 E HA 0.102 4.452 4.350 -0.001 0.000 0.259 92 E C -0.119 176.673 176.600 0.320 0.000 1.259 92 E CA -0.093 56.452 56.400 0.242 0.000 0.971 92 E CB 0.328 30.124 29.700 0.161 0.000 1.055 92 E HN 0.305 nan 8.360 nan 0.000 0.420 93 I N 2.539 123.262 120.570 0.255 0.000 2.472 93 I HA 0.233 4.402 4.170 -0.001 0.000 0.290 93 I C 0.581 176.824 176.117 0.210 0.000 1.016 93 I CA -0.190 61.264 61.300 0.258 0.000 1.348 93 I CB 1.306 39.472 38.000 0.277 0.000 1.417 93 I HN 0.207 nan 8.210 nan 0.000 0.521 94 T N 3.903 118.580 114.554 0.205 0.000 2.952 94 T HA 0.351 4.701 4.350 -0.001 0.000 0.305 94 T C 0.092 174.881 174.700 0.148 0.000 1.064 94 T CA -0.464 61.726 62.100 0.150 0.000 1.008 94 T CB 1.908 70.860 68.868 0.140 0.000 1.078 94 T HN 0.559 nan 8.240 nan 0.000 0.459 95 T N 3.002 117.617 114.554 0.103 0.000 2.816 95 T HA 0.509 4.859 4.350 -0.001 0.000 0.282 95 T C 0.606 175.377 174.700 0.118 0.000 0.993 95 T CA -0.598 61.560 62.100 0.098 0.000 0.994 95 T CB 0.295 69.195 68.868 0.053 0.000 1.025 95 T HN 0.221 nan 8.240 nan 0.000 0.529 96 L N 1.215 122.514 121.223 0.125 0.000 2.479 96 L HA 0.620 4.959 4.340 -0.001 0.000 0.248 96 L C 0.713 177.680 176.870 0.162 0.000 1.205 96 L CA -0.040 54.890 54.840 0.151 0.000 0.817 96 L CB 0.060 42.200 42.059 0.135 0.000 1.162 96 L HN 0.519 nan 8.230 nan 0.000 0.486 97 R N -0.035 120.578 120.500 0.189 0.000 2.687 97 R HA 0.699 5.039 4.340 -0.001 0.000 0.265 97 R C -1.898 174.554 176.300 0.254 0.000 1.048 97 R CA -0.486 55.751 56.100 0.229 0.000 0.884 97 R CB 1.392 31.820 30.300 0.213 0.000 1.258 97 R HN 0.629 nan 8.270 nan 0.000 0.469 112 T N 2.293 117.035 114.554 0.313 0.000 2.548 112 T HA 0.128 4.477 4.350 -0.001 0.000 0.216 112 T C 0.459 175.255 174.700 0.160 0.000 1.165 112 T CA 0.899 63.110 62.100 0.184 0.000 3.488 112 T CB -1.301 67.645 68.868 0.130 0.000 0.812 112 T HN 0.525 nan 8.240 nan 0.000 0.300 113 T N 1.285 115.951 114.554 0.187 0.000 2.914 113 T HA 0.255 4.604 4.350 -0.001 0.000 0.313 113 T C 0.802 175.614 174.700 0.187 0.000 1.137 113 T CA -0.704 61.511 62.100 0.192 0.000 0.946 113 T CB 0.624 69.670 68.868 0.296 0.000 1.558 113 T HN 0.395 nan 8.240 nan 0.000 0.565 114 D N -0.560 119.984 120.400 0.241 0.000 2.755 114 D HA 0.070 4.710 4.640 -0.001 0.000 0.293 114 D C 0.028 176.476 176.300 0.246 0.000 1.642 114 D CA -0.126 53.987 54.000 0.187 0.000 0.825 114 D CB 0.268 41.137 40.800 0.115 0.000 1.303 114 D HN 0.701 nan 8.370 nan 0.000 0.434 115 W N 1.737 123.019 121.300 -0.029 0.000 3.015 115 W HA 0.296 4.955 4.660 -0.001 0.000 0.429 115 W C 0.206 176.662 176.519 -0.104 0.000 0.976 115 W CA -0.359 56.953 57.345 -0.056 0.000 2.086 115 W CB -0.549 28.885 29.460 -0.043 0.000 1.125 115 W HN -0.156 nan 8.180 nan 0.000 0.721 116 Q N 0.699 120.406 119.800 -0.156 0.000 2.401 116 Q HA -0.250 4.090 4.340 -0.001 0.000 0.244 116 Q C 0.445 176.097 176.000 -0.580 0.000 0.941 116 Q CA 1.266 56.861 55.803 -0.347 0.000 1.179 116 Q CB -1.560 27.017 28.738 -0.270 0.000 1.665 116 Q HN 0.399 nan 8.270 nan 0.000 0.547 117 K N 0.790 120.672 120.400 -0.863 0.000 2.981 117 K HA 0.074 4.394 4.320 -0.001 0.000 0.213 117 K C 0.602 176.837 176.600 -0.608 0.000 1.154 117 K CA -0.038 55.606 56.287 -1.071 0.000 1.111 117 K CB 0.464 31.784 32.500 -1.967 0.000 0.975 117 K HN 0.096 nan 8.250 nan 0.000 0.462 118 D N 0.391 120.663 120.400 -0.213 0.000 2.347 118 D HA -0.023 4.616 4.640 -0.001 0.000 0.213 118 D C 0.481 176.829 176.300 0.080 0.000 0.985 118 D CA 0.226 54.249 54.000 0.038 0.000 0.879 118 D CB 0.408 41.325 40.800 0.196 0.000 0.919 118 D HN 0.141 nan 8.370 nan 0.000 0.526 119 A N 0.428 123.297 122.820 0.082 0.000 3.135 119 A HA 0.266 4.586 4.320 -0.001 0.000 0.253 119 A C 1.079 178.772 177.584 0.182 0.000 1.638 119 A CA -0.185 51.940 52.037 0.146 0.000 1.295 119 A CB -0.389 18.780 19.000 0.282 0.000 1.106 119 A HN 0.269 nan 8.150 nan 0.000 0.648 120 E N -0.241 119.967 120.200 0.014 0.000 3.001 120 E HA -0.033 4.316 4.350 -0.001 0.000 0.211 120 E C 1.907 178.475 176.600 -0.053 0.000 1.026 120 E CA 0.374 56.752 56.400 -0.036 0.000 1.614 120 E CB 0.157 29.860 29.700 0.006 0.000 1.672 120 E HN 0.698 nan 8.360 nan 0.000 0.869 121 R N 0.942 121.446 120.500 0.007 0.000 2.237 121 R HA 0.070 4.409 4.340 -0.001 0.000 0.219 121 R C 0.657 176.961 176.300 0.006 0.000 1.080 121 R CA 0.317 56.437 56.100 0.033 0.000 0.995 121 R CB -0.041 30.308 30.300 0.083 0.000 0.875 121 R HN -0.166 nan 8.270 nan 0.000 0.462 122 R N 2.169 122.651 120.500 -0.030 0.000 2.641 122 R HA -0.015 4.324 4.340 -0.001 0.000 0.269 122 R C 0.558 176.813 176.300 -0.075 0.000 1.074 122 R CA 0.370 56.437 56.100 -0.055 0.000 1.133 122 R CB 0.541 30.787 30.300 -0.089 0.000 1.029 122 R HN 0.416 nan 8.270 nan 0.000 0.488 123 D N 2.446 122.818 120.400 -0.045 0.000 2.121 123 D HA -0.089 4.551 4.640 -0.001 0.000 0.209 123 D C 0.646 176.905 176.300 -0.068 0.000 0.981 123 D CA 0.904 54.914 54.000 0.016 0.000 0.875 123 D CB -0.111 40.732 40.800 0.072 0.000 1.016 123 D HN 0.247 nan 8.370 nan 0.000 0.452 124 L N 1.233 122.328 121.223 -0.214 0.000 2.334 124 L HA 0.219 4.559 4.340 -0.001 0.000 0.275 124 L C 1.956 178.680 176.870 -0.244 0.000 1.036 124 L CA -0.486 54.171 54.840 -0.305 0.000 0.807 124 L CB 1.777 43.561 42.059 -0.457 0.000 1.231 124 L HN 0.135 nan 8.230 nan 0.000 0.438 125 T N -0.868 113.572 114.554 -0.191 0.000 2.592 125 T HA -0.295 4.055 4.350 -0.001 0.000 0.267 125 T C 1.600 176.240 174.700 -0.100 0.000 1.060 125 T CA 1.760 63.801 62.100 -0.098 0.000 1.167 125 T CB -0.612 68.234 68.868 -0.037 0.000 0.863 125 T HN 0.520 nan 8.240 nan 0.000 0.431 126 I N 2.499 122.972 120.570 -0.160 0.000 2.229 126 I HA -0.240 3.930 4.170 -0.001 0.000 0.250 126 I C 1.913 177.916 176.117 -0.191 0.000 1.096 126 I CA 1.676 62.870 61.300 -0.177 0.000 1.358 126 I CB -0.652 37.187 38.000 -0.268 0.000 1.047 126 I HN 0.370 nan 8.210 nan 0.000 0.422 127 N N 0.088 118.643 118.700 -0.242 0.000 2.280 127 N HA 0.016 4.756 4.740 -0.001 0.000 0.192 127 N C 1.110 176.505 175.510 -0.192 0.000 1.109 127 N CA 0.653 53.571 53.050 -0.220 0.000 0.855 127 N CB 0.323 38.656 38.487 -0.256 0.000 0.974 127 N HN 0.345 nan 8.380 nan 0.000 0.482 128 S N -0.561 115.056 115.700 -0.139 0.000 2.618 128 S HA 0.326 4.795 4.470 -0.001 0.000 0.242 128 S C 0.587 175.132 174.600 -0.093 0.000 0.972 128 S CA -0.474 57.669 58.200 -0.094 0.000 1.004 128 S CB -0.070 63.165 63.200 0.058 0.000 0.778 128 S HN 0.050 nan 8.310 nan 0.000 0.459 129 M N 0.899 120.376 119.600 -0.204 0.000 2.613 129 M HA 0.615 5.095 4.480 -0.001 0.000 0.301 129 M C -1.114 174.945 176.300 -0.403 0.000 1.205 129 M CA -0.575 54.635 55.300 -0.150 0.000 0.950 129 M CB 1.270 33.834 32.600 -0.062 0.000 1.585 129 M HN 0.219 nan 8.290 nan 0.000 0.490 130 F N 0.524 120.502 119.950 0.046 0.000 2.629 130 F HA 0.687 5.214 4.527 -0.001 0.000 0.316 130 F C -0.888 174.756 175.800 -0.261 0.000 1.081 130 F CA -0.738 57.253 58.000 -0.016 0.000 0.954 130 F CB 1.602 40.704 39.000 0.170 0.000 1.337 130 F HN 0.293 nan 8.300 nan 0.000 0.474 131 L N 1.388 122.600 121.223 -0.020 0.000 2.482 131 L HA 0.532 4.872 4.340 -0.001 0.000 0.269 131 L C -0.173 176.654 176.870 -0.072 0.000 0.967 131 L CA -0.601 54.130 54.840 -0.181 0.000 0.851 131 L CB 1.673 43.678 42.059 -0.090 0.000 1.242 131 L HN 0.783 nan 8.230 nan 0.000 0.404 132 G N 1.783 110.439 108.800 -0.239 0.000 2.483 132 G HA2 0.141 4.100 3.960 -0.001 0.000 0.248 132 G HA3 0.141 4.100 3.960 -0.001 0.000 0.248 132 G C 0.548 175.681 174.900 0.388 0.000 1.248 132 G CA -0.269 44.834 45.100 0.005 0.000 0.838 132 G HN 0.698 nan 8.290 nan 0.000 0.566 133 F N 0.164 120.301 119.950 0.311 0.000 2.664 133 F HA -0.091 4.435 4.527 -0.001 0.000 0.297 133 F C 1.810 177.845 175.800 0.393 0.000 1.164 133 F CA 0.113 58.433 58.000 0.534 0.000 1.472 133 F CB 0.241 39.517 39.000 0.459 0.000 1.108 133 F HN 0.433 nan 8.300 nan 0.000 0.596 134 D N -0.165 120.476 120.400 0.402 0.000 2.103 134 D HA -0.009 4.630 4.640 -0.001 0.000 0.199 134 D C 1.973 178.408 176.300 0.225 0.000 0.978 134 D CA 1.841 55.979 54.000 0.230 0.000 0.829 134 D CB -0.163 40.720 40.800 0.138 0.000 0.981 134 D HN 0.287 nan 8.370 nan 0.000 0.464 135 G N -1.091 107.801 108.800 0.154 0.000 2.164 135 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.154 135 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.154 135 G C 0.321 175.117 174.900 -0.172 0.000 1.014 135 G CA 0.075 45.119 45.100 -0.094 0.000 0.683 135 G HN 0.262 nan 8.290 nan 0.000 0.500 136 T N 0.703 115.181 114.554 -0.127 0.000 2.868 136 T HA 0.566 4.915 4.350 -0.001 0.000 0.292 136 T C 1.440 175.879 174.700 -0.436 0.000 1.028 136 T CA 0.326 62.320 62.100 -0.178 0.000 1.059 136 T CB 2.002 70.861 68.868 -0.016 0.000 0.991 136 T HN 0.110 nan 8.240 nan 0.000 0.531 137 L N 0.643 121.632 121.223 -0.390 0.000 2.488 137 L HA 0.497 4.837 4.340 -0.001 0.000 0.186 137 L C -0.211 176.410 176.870 -0.414 0.000 1.124 137 L CA 0.379 54.967 54.840 -0.420 0.000 0.838 137 L CB -0.059 41.859 42.059 -0.235 0.000 1.107 137 L HN 0.844 nan 8.230 nan 0.000 0.494 138 F N 0.228 120.082 119.950 -0.161 0.000 2.130 138 F HA -0.267 4.260 4.527 -0.001 0.000 0.464 138 F C 0.649 176.266 175.800 -0.305 0.000 1.225 138 F CA -0.094 57.715 58.000 -0.317 0.000 1.505 138 F CB -0.851 38.022 39.000 -0.212 0.000 2.379 138 F HN 0.207 nan 8.300 nan 0.000 0.732 139 D N 1.244 121.517 120.400 -0.212 0.000 2.278 139 D HA 0.014 4.653 4.640 -0.001 0.000 0.228 139 D C 1.303 177.567 176.300 -0.060 0.000 1.020 139 D CA 2.193 56.137 54.000 -0.094 0.000 0.922 139 D CB 0.020 40.785 40.800 -0.058 0.000 1.051 139 D HN 0.707 nan 8.370 nan 0.000 0.452 140 Y N -3.014 117.202 120.300 -0.140 0.000 3.727 140 Y HA -0.291 4.259 4.550 -0.001 0.000 0.381 140 Y C 0.434 175.793 175.900 -0.903 0.000 1.312 140 Y CA 0.609 58.395 58.100 -0.523 0.000 1.876 140 Y CB -0.980 37.113 38.460 -0.611 0.000 0.856 140 Y HN 0.016 nan 8.280 nan 0.000 0.423 141 F N 0.482 120.514 119.950 0.137 0.000 2.538 141 F HA 0.338 4.864 4.527 -0.001 0.000 0.390 141 F C 0.516 176.339 175.800 0.039 0.000 1.448 141 F CA -0.645 57.396 58.000 0.069 0.000 1.115 141 F CB 0.043 39.069 39.000 0.044 0.000 1.268 141 F HN 0.010 nan 8.300 nan 0.000 0.515 142 N N 0.538 119.319 118.700 0.135 0.000 2.710 142 N HA -0.228 4.511 4.740 -0.001 0.000 0.249 142 N C 1.576 177.149 175.510 0.106 0.000 1.059 142 N CA 0.257 53.368 53.050 0.102 0.000 0.720 142 N CB -0.345 38.191 38.487 0.082 0.000 0.983 142 N HN 0.709 nan 8.380 nan 0.000 0.544 143 G N -0.241 108.637 108.800 0.129 0.000 2.394 143 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.214 143 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.214 143 G C 0.865 175.810 174.900 0.075 0.000 1.176 143 G CA 0.789 45.943 45.100 0.089 0.000 0.786 143 G HN 0.553 nan 8.290 nan 0.000 0.533 144 Y N 1.479 121.768 120.300 -0.018 0.000 2.365 144 Y HA -0.156 4.393 4.550 -0.001 0.000 0.287 144 Y C 2.535 178.419 175.900 -0.028 0.000 1.162 144 Y CA 1.965 60.044 58.100 -0.034 0.000 1.260 144 Y CB 0.056 38.492 38.460 -0.040 0.000 0.976 144 Y HN 0.348 nan 8.280 nan 0.000 0.548 145 E N -0.355 119.840 120.200 -0.008 0.000 2.190 145 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 145 E C 1.671 178.221 176.600 -0.084 0.000 0.978 145 E CA 1.178 57.537 56.400 -0.068 0.000 0.839 145 E CB -0.147 29.560 29.700 0.012 0.000 0.787 145 E HN 0.396 nan 8.360 nan 0.000 0.473 146 D N 0.110 120.479 120.400 -0.051 0.000 2.084 146 D HA -0.095 4.544 4.640 -0.001 0.000 0.196 146 D C 0.803 177.047 176.300 -0.093 0.000 0.985 146 D CA 0.443 54.411 54.000 -0.053 0.000 0.826 146 D CB -0.390 40.388 40.800 -0.036 0.000 0.978 146 D HN 0.169 nan 8.370 nan 0.000 0.456 147 L N 0.433 121.585 121.223 -0.119 0.000 2.461 147 L HA 0.025 4.364 4.340 -0.001 0.000 0.259 147 L C 1.281 178.027 176.870 -0.206 0.000 1.248 147 L CA 0.489 55.240 54.840 -0.150 0.000 0.823 147 L CB 0.289 42.259 42.059 -0.150 0.000 1.111 147 L HN 0.097 nan 8.230 nan 0.000 0.516 148 K N 0.642 120.919 120.400 -0.206 0.000 3.507 148 K HA -0.298 4.021 4.320 -0.001 0.000 0.287 148 K C 0.911 177.422 176.600 -0.149 0.000 0.922 148 K CA 2.055 58.211 56.287 -0.217 0.000 1.216 148 K CB -1.704 30.581 32.500 -0.359 0.000 1.428 148 K HN 0.822 nan 8.250 nan 0.000 0.453 149 N N 0.554 119.177 118.700 -0.129 0.000 2.220 149 N HA 0.217 4.956 4.740 -0.001 0.000 0.195 149 N C -0.994 174.470 175.510 -0.077 0.000 1.123 149 N CA 0.546 53.544 53.050 -0.086 0.000 0.874 149 N CB 0.477 38.924 38.487 -0.068 0.000 0.995 149 N HN 0.324 nan 8.380 nan 0.000 0.498 150 K N -0.072 120.272 120.400 -0.093 0.000 4.387 150 K HA -0.260 4.060 4.320 -0.001 0.000 0.290 150 K C 0.410 176.971 176.600 -0.066 0.000 0.936 150 K CA 0.349 56.581 56.287 -0.092 0.000 0.890 150 K CB -0.480 31.957 32.500 -0.104 0.000 1.617 150 K HN 0.096 nan 8.250 nan 0.000 0.437 151 K N 0.448 120.816 120.400 -0.053 0.000 2.290 151 K HA 0.206 4.526 4.320 -0.001 0.000 0.225 151 K C -0.310 176.297 176.600 0.012 0.000 1.060 151 K CA 1.044 57.323 56.287 -0.013 0.000 0.903 151 K CB 0.810 33.301 32.500 -0.016 0.000 1.158 151 K HN 0.274 nan 8.250 nan 0.000 0.460 152 V N 1.377 121.269 119.914 -0.036 0.000 4.959 152 V HA -0.200 3.919 4.120 -0.001 0.000 0.370 152 V C -0.699 175.400 176.094 0.009 0.000 0.656 152 V CA 1.169 63.439 62.300 -0.051 0.000 1.480 152 V CB -1.308 30.514 31.823 -0.001 0.000 1.789 152 V HN 0.514 nan 8.190 nan 0.000 0.474 153 R N 2.870 123.323 120.500 -0.079 0.000 2.673 153 R HA 0.728 5.067 4.340 -0.001 0.000 0.281 153 R C -0.302 175.911 176.300 -0.146 0.000 0.991 153 R CA -0.852 55.218 56.100 -0.048 0.000 0.896 153 R CB 1.351 31.663 30.300 0.021 0.000 1.201 153 R HN 0.262 nan 8.270 nan 0.000 0.457 154 F N 1.705 121.623 119.950 -0.054 0.000 2.440 154 F HA 0.113 4.640 4.527 -0.001 0.000 0.323 154 F C 0.838 176.527 175.800 -0.185 0.000 1.192 154 F CA -0.365 57.564 58.000 -0.118 0.000 1.252 154 F CB 0.771 39.698 39.000 -0.120 0.000 1.214 154 F HN 0.216 nan 8.300 nan 0.000 0.578 155 V N 0.576 120.455 119.914 -0.058 0.000 2.313 155 V HA 0.638 4.757 4.120 -0.001 0.000 0.252 155 V C 0.334 176.281 176.094 -0.245 0.000 1.112 155 V CA -0.451 61.676 62.300 -0.289 0.000 0.984 155 V CB -0.243 31.218 31.823 -0.605 0.000 1.157 155 V HN 1.175 nan 8.190 nan 0.000 0.493 156 G N 4.234 112.862 108.800 -0.287 0.000 2.851 156 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.272 156 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.272 156 G C -0.122 174.454 174.900 -0.539 0.000 1.100 156 G CA -0.040 44.739 45.100 -0.534 0.000 1.197 156 G HN 2.397 nan 8.290 nan 0.000 0.561 157 H N -2.720 116.330 119.070 -0.033 0.000 3.937 157 H HA 0.005 4.561 4.556 -0.001 0.000 0.250 157 H C 1.348 176.562 175.328 -0.191 0.000 0.600 157 H CA 0.858 56.860 56.048 -0.078 0.000 0.716 157 H CB -0.959 28.758 29.762 -0.076 0.000 1.183 157 H HN 1.768 nan 8.280 nan 0.000 0.290 158 A N 1.724 124.441 122.820 -0.171 0.000 2.207 158 A HA -0.040 4.279 4.320 -0.001 0.000 0.205 158 A C 1.838 179.220 177.584 -0.335 0.000 1.310 158 A CA 1.054 52.791 52.037 -0.500 0.000 0.926 158 A CB -0.401 18.280 19.000 -0.532 0.000 0.778 158 A HN 0.537 nan 8.150 nan 0.000 0.497 159 K N -0.219 120.089 120.400 -0.152 0.000 2.522 159 K HA 0.037 4.357 4.320 -0.001 0.000 0.194 159 K C 1.489 177.997 176.600 -0.153 0.000 1.026 159 K CA 0.886 57.097 56.287 -0.127 0.000 1.119 159 K CB -0.246 32.219 32.500 -0.058 0.000 0.856 159 K HN 0.623 nan 8.250 nan 0.000 0.513 160 Q N -0.947 118.706 119.800 -0.245 0.000 2.423 160 Q HA 0.100 4.439 4.340 -0.001 0.000 0.231 160 Q C 1.857 177.648 176.000 -0.349 0.000 0.894 160 Q CA -0.102 55.561 55.803 -0.233 0.000 0.938 160 Q CB 0.036 28.666 28.738 -0.180 0.000 1.079 160 Q HN 0.059 nan 8.270 nan 0.000 0.552 161 R N 1.269 121.428 120.500 -0.567 0.000 2.094 161 R HA -0.179 4.160 4.340 -0.001 0.000 0.239 161 R C 2.029 177.955 176.300 -0.625 0.000 1.137 161 R CA 1.900 57.649 56.100 -0.585 0.000 0.943 161 R CB -0.958 28.942 30.300 -0.666 0.000 0.850 161 R HN 0.554 nan 8.270 nan 0.000 0.433 162 I N 1.386 121.579 120.570 -0.628 0.000 2.361 162 I HA -0.213 3.956 4.170 -0.001 0.000 0.251 162 I C 1.185 177.031 176.117 -0.451 0.000 1.133 162 I CA 0.913 61.767 61.300 -0.743 0.000 1.413 162 I CB -0.239 37.563 38.000 -0.330 0.000 1.073 162 I HN 0.322 nan 8.210 nan 0.000 0.424 163 Q N 3.089 122.724 119.800 -0.275 0.000 2.628 163 Q HA -0.096 4.244 4.340 -0.001 0.000 0.234 163 Q C 0.471 176.425 176.000 -0.076 0.000 1.348 163 Q CA 0.555 56.285 55.803 -0.123 0.000 0.865 163 Q CB -0.200 28.483 28.738 -0.091 0.000 1.671 163 Q HN 0.575 nan 8.270 nan 0.000 0.552 164 E N 1.830 122.028 120.200 -0.004 0.000 3.454 164 E HA -0.339 4.010 4.350 -0.001 0.000 0.262 164 E C -0.698 175.942 176.600 0.067 0.000 1.466 164 E CA 0.943 57.402 56.400 0.098 0.000 2.118 164 E CB -0.750 29.004 29.700 0.089 0.000 2.041 164 E HN 0.822 nan 8.360 nan 0.000 0.490 165 D N 0.020 120.485 120.400 0.109 0.000 3.218 165 D HA -0.215 4.425 4.640 -0.001 0.000 0.196 165 D C 0.341 176.690 176.300 0.082 0.000 1.258 165 D CA 1.262 55.328 54.000 0.110 0.000 0.628 165 D CB -0.991 39.860 40.800 0.083 0.000 0.955 165 D HN 0.367 nan 8.370 nan 0.000 0.404 166 Y N -0.129 120.196 120.300 0.041 0.000 2.446 166 Y HA -0.200 4.349 4.550 -0.001 0.000 0.287 166 Y C 2.107 178.040 175.900 0.056 0.000 1.159 166 Y CA 0.657 58.775 58.100 0.030 0.000 1.297 166 Y CB -0.113 38.370 38.460 0.039 0.000 0.974 166 Y HN 0.354 nan 8.280 nan 0.000 0.557 167 L N 0.207 121.550 121.223 0.199 0.000 2.261 167 L HA -0.217 4.122 4.340 -0.001 0.000 0.216 167 L C 2.094 179.062 176.870 0.164 0.000 1.114 167 L CA 1.433 56.379 54.840 0.177 0.000 0.777 167 L CB -0.377 41.779 42.059 0.162 0.000 0.910 167 L HN -0.069 nan 8.230 nan 0.000 0.440 168 R N -0.212 120.372 120.500 0.140 0.000 2.154 168 R HA -0.181 4.159 4.340 -0.001 0.000 0.248 168 R C 2.067 178.503 176.300 0.227 0.000 1.155 168 R CA 1.804 58.035 56.100 0.218 0.000 0.979 168 R CB -0.765 29.662 30.300 0.210 0.000 0.869 168 R HN 0.457 nan 8.270 nan 0.000 0.452 169 I N 0.093 120.720 120.570 0.096 0.000 2.052 169 I HA -0.390 3.780 4.170 -0.001 0.000 0.235 169 I C 2.081 178.200 176.117 0.003 0.000 1.046 169 I CA 1.704 62.992 61.300 -0.019 0.000 1.308 169 I CB -0.479 37.530 38.000 0.015 0.000 1.031 169 I HN 0.133 nan 8.210 nan 0.000 0.395 170 L N -0.025 121.312 121.223 0.190 0.000 2.051 170 L HA -0.282 4.057 4.340 -0.001 0.000 0.214 170 L C 2.760 179.789 176.870 0.264 0.000 1.076 170 L CA 1.523 56.553 54.840 0.316 0.000 0.758 170 L CB -0.645 41.573 42.059 0.264 0.000 0.890 170 L HN 0.251 nan 8.230 nan 0.000 0.433 171 R N -1.038 119.599 120.500 0.230 0.000 2.096 171 R HA -0.232 4.108 4.340 -0.001 0.000 0.235 171 R C 2.321 178.822 176.300 0.336 0.000 1.127 171 R CA 1.568 57.829 56.100 0.269 0.000 0.968 171 R CB -0.410 30.070 30.300 0.301 0.000 0.861 171 R HN 0.325 nan 8.270 nan 0.000 0.440 172 Y N 0.053 120.415 120.300 0.103 0.000 2.089 172 Y HA -0.255 4.294 4.550 -0.001 0.000 0.282 172 Y C 1.590 177.594 175.900 0.174 0.000 1.139 172 Y CA 1.721 59.827 58.100 0.010 0.000 1.123 172 Y CB -0.600 37.773 38.460 -0.145 0.000 0.980 172 Y HN -0.052 nan 8.280 nan 0.000 0.493 173 F N 1.003 121.068 119.950 0.190 0.000 2.063 173 F HA -0.288 4.239 4.527 -0.001 0.000 0.298 173 F C 2.827 178.656 175.800 0.048 0.000 1.109 173 F CA 2.072 60.125 58.000 0.087 0.000 1.212 173 F CB -1.353 37.738 39.000 0.152 0.000 0.973 173 F HN 0.097 nan 8.300 nan 0.000 0.480 174 R N -0.290 120.330 120.500 0.200 0.000 2.096 174 R HA -0.223 4.116 4.340 -0.001 0.000 0.240 174 R C 2.265 178.448 176.300 -0.196 0.000 1.139 174 R CA 2.118 58.186 56.100 -0.054 0.000 0.952 174 R CB -0.715 29.442 30.300 -0.238 0.000 0.854 174 R HN 0.272 nan 8.270 nan 0.000 0.436 175 F N -0.843 119.106 119.950 -0.003 0.000 2.234 175 F HA -0.075 4.452 4.527 -0.000 0.000 0.296 175 F C 2.151 177.902 175.800 -0.082 0.000 1.089 175 F CA 0.886 58.850 58.000 -0.060 0.000 1.343 175 F CB -0.654 38.286 39.000 -0.099 0.000 1.040 175 F HN 0.050 nan 8.300 nan 0.000 0.498 176 Y N 1.074 121.335 120.300 -0.065 0.000 2.446 176 Y HA -0.197 4.353 4.550 -0.001 0.000 0.287 176 Y C 2.177 178.078 175.900 0.003 0.000 1.159 176 Y CA 1.231 59.264 58.100 -0.112 0.000 1.297 176 Y CB -0.656 37.698 38.460 -0.177 0.000 0.974 176 Y HN 0.021 nan 8.280 nan 0.000 0.557 177 G N -0.338 108.504 108.800 0.071 0.000 2.459 177 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.213 177 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.213 177 G C 1.707 176.575 174.900 -0.054 0.000 1.155 177 G CA 0.065 45.186 45.100 0.034 0.000 0.811 177 G HN 0.142 nan 8.290 nan 0.000 0.534 178 R N 0.788 121.258 120.500 -0.051 0.000 2.109 178 R HA -0.010 4.329 4.340 -0.001 0.000 0.227 178 R C 1.482 177.743 176.300 -0.065 0.000 1.132 178 R CA 0.958 57.034 56.100 -0.041 0.000 0.907 178 R CB -1.129 29.190 30.300 0.032 0.000 0.825 178 R HN 0.516 nan 8.270 nan 0.000 0.432 179 I N -1.011 119.516 120.570 -0.071 0.000 2.392 179 I HA 0.306 4.475 4.170 -0.001 0.000 0.295 179 I C 0.846 176.813 176.117 -0.250 0.000 0.985 179 I CA -0.481 60.745 61.300 -0.123 0.000 1.221 179 I CB 1.814 39.762 38.000 -0.086 0.000 1.366 179 I HN 0.107 nan 8.210 nan 0.000 0.467 180 V N -0.453 119.303 119.914 -0.263 0.000 4.168 180 V HA -0.003 4.117 4.120 -0.001 0.000 0.197 180 V C 0.450 176.393 176.094 -0.252 0.000 1.558 180 V CA 0.583 62.654 62.300 -0.383 0.000 0.810 180 V CB -0.824 30.524 31.823 -0.790 0.000 0.886 180 V HN 0.871 nan 8.190 nan 0.000 0.547 181 D N 0.576 120.861 120.400 -0.192 0.000 3.955 181 D HA -0.129 4.511 4.640 -0.001 0.000 0.201 181 D C 0.328 176.570 176.300 -0.097 0.000 1.010 181 D CA 2.220 56.149 54.000 -0.119 0.000 2.311 181 D CB -0.819 39.920 40.800 -0.102 0.000 1.173 181 D HN 0.583 nan 8.370 nan 0.000 0.455 182 K N 1.124 121.455 120.400 -0.113 0.000 2.208 182 K HA 0.585 4.905 4.320 -0.001 0.000 0.247 182 K C -2.331 174.197 176.600 -0.120 0.000 0.953 182 K CA -1.393 54.842 56.287 -0.086 0.000 0.837 182 K CB 1.787 34.246 32.500 -0.069 0.000 1.131 182 K HN 0.239 nan 8.250 nan 0.000 0.431 183 P HA 0.317 nan 4.420 nan 0.000 0.294 183 P C 0.273 177.351 177.300 -0.369 0.000 1.294 183 P CA -0.056 62.791 63.100 -0.421 0.000 0.827 183 P CB 1.475 32.642 31.700 -0.889 0.000 0.992 184 G N 2.596 111.235 108.800 -0.269 0.000 2.617 184 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.197 184 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.197 184 G C 0.196 175.100 174.900 0.007 0.000 1.017 184 G CA -0.356 44.717 45.100 -0.046 0.000 0.713 184 G HN 0.533 nan 8.290 nan 0.000 0.481 185 D N 2.289 122.677 120.400 -0.021 0.000 2.598 185 D HA 0.249 4.889 4.640 -0.001 0.000 0.231 185 D C -0.335 175.961 176.300 -0.007 0.000 1.127 185 D CA 0.315 54.327 54.000 0.020 0.000 1.126 185 D CB -0.546 40.278 40.800 0.040 0.000 1.124 185 D HN 0.411 nan 8.370 nan 0.000 0.485 186 H N 1.279 120.439 119.070 0.149 0.000 2.539 186 H HA 0.116 4.672 4.556 -0.001 0.000 0.332 186 H C -0.396 174.998 175.328 0.109 0.000 1.031 186 H CA -0.785 55.347 56.048 0.140 0.000 1.206 186 H CB 1.382 31.197 29.762 0.089 0.000 1.446 186 H HN 0.208 nan 8.280 nan 0.000 0.496 187 D N 5.262 125.818 120.400 0.259 0.000 2.472 187 D HA -0.023 4.616 4.640 -0.001 0.000 0.248 187 D C -1.279 175.084 176.300 0.105 0.000 1.174 187 D CA -1.424 52.666 54.000 0.150 0.000 0.883 187 D CB 1.202 42.081 40.800 0.131 0.000 1.149 187 D HN 0.267 nan 8.370 nan 0.000 0.488 188 P HA -0.175 nan 4.420 nan 0.000 0.220 188 P C 1.066 178.369 177.300 0.006 0.000 1.148 188 P CA 0.769 63.894 63.100 0.041 0.000 0.803 188 P CB 0.513 32.237 31.700 0.040 0.000 0.782 189 E N 1.170 121.378 120.200 0.014 0.000 2.013 189 E HA -0.197 4.153 4.350 -0.001 0.000 0.202 189 E C 2.110 178.683 176.600 -0.045 0.000 1.018 189 E CA 2.991 59.389 56.400 -0.004 0.000 0.834 189 E CB -1.330 28.383 29.700 0.021 0.000 0.770 189 E HN 0.275 nan 8.360 nan 0.000 0.459 190 T N -0.938 113.583 114.554 -0.054 0.000 2.833 190 T HA -0.157 4.193 4.350 -0.001 0.000 0.269 190 T C 1.935 176.498 174.700 -0.229 0.000 1.054 190 T CA 1.208 63.221 62.100 -0.146 0.000 1.135 190 T CB -0.442 68.341 68.868 -0.142 0.000 0.869 190 T HN 0.106 nan 8.240 nan 0.000 0.466 191 L N 1.521 122.637 121.223 -0.178 0.000 2.083 191 L HA 0.026 4.366 4.340 -0.001 0.000 0.209 191 L C 2.757 179.552 176.870 -0.125 0.000 1.083 191 L CA 1.759 56.492 54.840 -0.178 0.000 0.752 191 L CB -0.721 41.270 42.059 -0.113 0.000 0.899 191 L HN 0.438 nan 8.230 nan 0.000 0.433 192 E N -0.692 119.453 120.200 -0.093 0.000 2.028 192 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 192 E C 2.189 178.731 176.600 -0.097 0.000 0.988 192 E CA 1.023 57.380 56.400 -0.073 0.000 0.799 192 E CB -0.137 29.533 29.700 -0.051 0.000 0.755 192 E HN 0.446 nan 8.360 nan 0.000 0.447 193 A N 1.442 124.187 122.820 -0.124 0.000 1.971 193 A HA -0.237 4.082 4.320 -0.001 0.000 0.222 193 A C 2.158 179.642 177.584 -0.168 0.000 1.182 193 A CA 1.737 53.681 52.037 -0.156 0.000 0.649 193 A CB -0.790 18.081 19.000 -0.214 0.000 0.818 193 A HN 0.395 nan 8.150 nan 0.000 0.458 194 I N -0.764 119.697 120.570 -0.182 0.000 2.133 194 I HA -0.266 3.903 4.170 -0.001 0.000 0.238 194 I C 3.058 179.118 176.117 -0.094 0.000 1.074 194 I CA 1.037 62.242 61.300 -0.159 0.000 1.342 194 I CB -0.682 37.210 38.000 -0.180 0.000 1.053 194 I HN 0.384 nan 8.210 nan 0.000 0.404 195 A N 0.766 123.538 122.820 -0.080 0.000 1.869 195 A HA -0.315 4.005 4.320 -0.001 0.000 0.218 195 A C 2.179 179.729 177.584 -0.056 0.000 1.203 195 A CA 2.334 54.333 52.037 -0.065 0.000 0.638 195 A CB -0.976 17.993 19.000 -0.050 0.000 0.831 195 A HN 0.487 nan 8.150 nan 0.000 0.450 196 E N -0.061 120.110 120.200 -0.048 0.000 2.065 196 E HA -0.220 4.129 4.350 -0.001 0.000 0.201 196 E C 1.106 177.707 176.600 0.003 0.000 1.016 196 E CA 1.559 57.943 56.400 -0.026 0.000 0.818 196 E CB -0.239 29.439 29.700 -0.036 0.000 0.749 196 E HN 0.733 nan 8.360 nan 0.000 0.453 197 N N -1.691 117.014 118.700 0.008 0.000 2.477 197 N HA 0.307 5.046 4.740 -0.001 0.000 0.284 197 N C 0.652 176.210 175.510 0.081 0.000 1.353 197 N CA 0.724 53.842 53.050 0.114 0.000 0.907 197 N CB 0.076 38.645 38.487 0.137 0.000 1.096 197 N HN 0.171 nan 8.380 nan 0.000 0.479 198 A N -0.898 122.028 122.820 0.177 0.000 3.244 198 A HA -0.276 4.043 4.320 -0.001 0.000 0.233 198 A C 1.578 179.162 177.584 0.000 0.000 0.701 198 A CA 1.685 53.741 52.037 0.032 0.000 1.381 198 A CB -2.311 16.601 19.000 -0.148 0.000 1.208 198 A HN 0.629 nan 8.150 nan 0.000 0.685 199 K N 1.382 121.842 120.400 0.100 0.000 2.281 199 K HA -0.013 4.306 4.320 -0.001 0.000 0.203 199 K C 1.797 178.588 176.600 0.319 0.000 1.046 199 K CA 2.213 58.894 56.287 0.656 0.000 0.938 199 K CB -1.437 31.345 32.500 0.471 0.000 0.737 199 K HN 1.156 nan 8.250 nan 0.000 0.458 200 G N 2.056 110.868 108.800 0.021 0.000 2.408 200 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.217 200 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.217 200 G C 1.718 176.441 174.900 -0.295 0.000 1.150 200 G CA 0.629 45.373 45.100 -0.594 0.000 0.776 200 G HN 0.245 nan 8.290 nan 0.000 0.542 201 L N 0.842 122.117 121.223 0.086 0.000 2.089 201 L HA -0.222 4.118 4.340 -0.001 0.000 0.213 201 L C 3.335 180.267 176.870 0.104 0.000 1.079 201 L CA 1.012 55.946 54.840 0.156 0.000 0.758 201 L CB -0.441 41.740 42.059 0.205 0.000 0.891 201 L HN 0.333 nan 8.230 nan 0.000 0.433 202 A N -0.141 122.754 122.820 0.124 0.000 2.214 202 A HA -0.197 4.123 4.320 -0.001 0.000 0.221 202 A C 2.207 179.766 177.584 -0.040 0.000 1.167 202 A CA 1.909 53.946 52.037 0.000 0.000 0.670 202 A CB -0.844 18.055 19.000 -0.169 0.000 0.797 202 A HN 0.544 nan 8.150 nan 0.000 0.477 203 G N -0.319 108.450 108.800 -0.052 0.000 2.641 203 G HA2 0.327 4.287 3.960 -0.001 0.000 0.207 203 G HA3 0.327 4.287 3.960 -0.001 0.000 0.207 203 G C 0.546 175.447 174.900 0.002 0.000 1.137 203 G CA 0.252 45.321 45.100 -0.051 0.000 0.824 203 G HN 0.580 nan 8.290 nan 0.000 0.547 204 I N 1.223 121.815 120.570 0.037 0.000 2.741 204 I HA 0.362 4.531 4.170 -0.001 0.000 0.288 204 I C 1.281 177.445 176.117 0.079 0.000 1.192 204 I CA -0.677 60.671 61.300 0.081 0.000 1.426 204 I CB -0.047 38.033 38.000 0.134 0.000 1.367 204 I HN 0.109 nan 8.210 nan 0.000 0.563 205 S N 4.540 120.284 115.700 0.073 0.000 4.080 205 S HA -0.295 4.174 4.470 -0.001 0.000 0.538 205 S C 1.398 176.040 174.600 0.070 0.000 0.923 205 S CA 3.256 61.499 58.200 0.071 0.000 3.397 205 S CB -1.191 62.061 63.200 0.086 0.000 2.351 205 S HN 1.838 nan 8.310 nan 0.000 0.498 206 G N -0.499 108.357 108.800 0.093 0.000 3.758 206 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.206 206 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.206 206 G C 0.471 175.450 174.900 0.133 0.000 0.946 206 G CA 0.846 46.000 45.100 0.091 0.000 0.885 206 G HN 0.751 nan 8.290 nan 0.000 0.392 207 E N 0.704 120.987 120.200 0.138 0.000 2.479 207 E HA 0.215 4.564 4.350 -0.001 0.000 0.193 207 E C 1.941 178.662 176.600 0.202 0.000 1.049 207 E CA -0.054 56.466 56.400 0.200 0.000 0.870 207 E CB 0.621 30.412 29.700 0.153 0.000 0.944 207 E HN 0.443 nan 8.360 nan 0.000 0.492 208 R N 1.317 121.914 120.500 0.162 0.000 2.223 208 R HA 0.120 4.459 4.340 -0.001 0.000 0.198 208 R C 2.496 178.893 176.300 0.163 0.000 0.984 208 R CA 0.517 56.701 56.100 0.141 0.000 1.018 208 R CB -0.011 30.360 30.300 0.118 0.000 0.945 208 R HN 0.349 nan 8.270 nan 0.000 0.479 209 I N -2.829 117.860 120.570 0.199 0.000 2.585 209 I HA -0.023 4.146 4.170 -0.001 0.000 0.254 209 I C 2.052 178.354 176.117 0.307 0.000 1.129 209 I CA 0.387 61.821 61.300 0.224 0.000 1.455 209 I CB -0.550 37.579 38.000 0.215 0.000 1.111 209 I HN 0.210 nan 8.210 nan 0.000 0.433 210 W N 1.976 123.323 121.300 0.079 0.000 2.350 210 W HA -0.163 4.497 4.660 -0.000 0.000 0.289 210 W C 1.902 178.463 176.519 0.070 0.000 1.215 210 W CA 1.173 58.565 57.345 0.078 0.000 1.236 210 W CB 0.238 29.739 29.460 0.070 0.000 1.130 210 W HN 0.033 nan 8.180 nan 0.000 0.541 211 V N 0.333 120.297 119.914 0.084 0.000 2.809 211 V HA -0.215 3.904 4.120 -0.001 0.000 0.256 211 V C 1.663 177.713 176.094 -0.073 0.000 1.080 211 V CA 2.044 64.294 62.300 -0.084 0.000 1.102 211 V CB -0.469 31.352 31.823 -0.003 0.000 0.705 211 V HN 0.074 nan 8.190 nan 0.000 0.475 212 E N -0.217 119.996 120.200 0.021 0.000 2.201 212 E HA -0.007 4.343 4.350 -0.001 0.000 0.193 212 E C 1.830 178.456 176.600 0.042 0.000 0.957 212 E CA 0.211 56.629 56.400 0.030 0.000 0.858 212 E CB -0.067 29.689 29.700 0.093 0.000 0.816 212 E HN 0.353 nan 8.360 nan 0.000 0.475 213 L N 1.245 122.537 121.223 0.114 0.000 2.083 213 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 213 L C 1.631 178.516 176.870 0.025 0.000 1.083 213 L CA 1.867 56.804 54.840 0.163 0.000 0.752 213 L CB -0.202 42.077 42.059 0.367 0.000 0.899 213 L HN -0.030 nan 8.230 nan 0.000 0.433 214 K N -0.588 119.691 120.400 -0.201 0.000 2.097 214 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 214 K C 2.101 178.602 176.600 -0.166 0.000 1.050 214 K CA 1.454 57.538 56.287 -0.337 0.000 0.938 214 K CB -0.063 32.044 32.500 -0.655 0.000 0.718 214 K HN 0.350 nan 8.250 nan 0.000 0.442 215 K N 0.787 121.107 120.400 -0.133 0.000 2.026 215 K HA -0.095 4.224 4.320 -0.001 0.000 0.208 215 K C 2.075 178.639 176.600 -0.060 0.000 1.048 215 K CA 1.310 57.533 56.287 -0.105 0.000 0.929 215 K CB -0.169 32.257 32.500 -0.123 0.000 0.713 215 K HN 0.105 nan 8.250 nan 0.000 0.439 216 I N 1.295 121.857 120.570 -0.014 0.000 2.264 216 I HA -0.297 3.872 4.170 -0.001 0.000 0.248 216 I C 2.183 178.332 176.117 0.053 0.000 1.111 216 I CA 1.239 62.563 61.300 0.039 0.000 1.382 216 I CB -0.335 37.722 38.000 0.094 0.000 1.060 216 I HN 0.149 nan 8.210 nan 0.000 0.418 217 L N 0.105 121.356 121.223 0.047 0.000 2.141 217 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 217 L C 1.449 178.341 176.870 0.036 0.000 1.094 217 L CA 0.825 55.708 54.840 0.072 0.000 0.763 217 L CB -0.154 41.950 42.059 0.076 0.000 0.908 217 L HN 0.118 nan 8.230 nan 0.000 0.437 218 V N -0.787 119.123 119.914 -0.007 0.000 2.982 218 V HA 0.352 4.471 4.120 -0.001 0.000 0.368 218 V C 0.726 176.802 176.094 -0.030 0.000 1.350 218 V CA 0.000 62.288 62.300 -0.021 0.000 1.251 218 V CB -0.213 31.585 31.823 -0.041 0.000 1.284 218 V HN 0.296 nan 8.190 nan 0.000 0.533 219 G N -0.057 108.734 108.800 -0.016 0.000 3.107 219 G HA2 0.472 4.431 3.960 -0.001 0.000 0.232 219 G HA3 0.472 4.431 3.960 -0.001 0.000 0.232 219 G C -0.481 174.414 174.900 -0.009 0.000 1.339 219 G CA -0.678 44.406 45.100 -0.026 0.000 1.033 219 G HN 0.310 nan 8.290 nan 0.000 0.567 220 N N -0.787 117.909 118.700 -0.006 0.000 2.328 220 N HA 0.172 4.911 4.740 -0.001 0.000 0.277 220 N C 0.342 175.903 175.510 0.084 0.000 1.286 220 N CA -0.481 52.568 53.050 -0.002 0.000 0.949 220 N CB -0.067 38.406 38.487 -0.023 0.000 1.136 220 N HN 0.411 nan 8.380 nan 0.000 0.550 221 H N 0.285 119.394 119.070 0.066 0.000 1.478 221 H HA -0.128 4.427 4.556 -0.001 0.000 0.331 221 H C 0.926 176.371 175.328 0.196 0.000 0.763 221 H CA -0.036 56.093 56.048 0.135 0.000 1.113 221 H CB -0.699 29.150 29.762 0.145 0.000 1.461 221 H HN 0.213 nan 8.280 nan 0.000 0.248 222 V N 2.226 122.303 119.914 0.271 0.000 2.221 222 V HA -0.301 3.818 4.120 -0.001 0.000 0.242 222 V C 2.656 178.988 176.094 0.396 0.000 1.041 222 V CA 1.933 64.397 62.300 0.273 0.000 0.995 222 V CB -0.367 31.581 31.823 0.209 0.000 0.635 222 V HN 0.672 nan 8.190 nan 0.000 0.448 223 N N -0.341 118.654 118.700 0.491 0.000 2.089 223 N HA -0.321 4.418 4.740 -0.001 0.000 0.198 223 N C 1.846 177.619 175.510 0.437 0.000 1.017 223 N CA 2.742 56.169 53.050 0.629 0.000 0.880 223 N CB -0.340 38.449 38.487 0.504 0.000 1.042 223 N HN 0.735 nan 8.380 nan 0.000 0.446 224 H N 0.835 120.078 119.070 0.289 0.000 2.312 224 H HA 0.031 4.587 4.556 -0.001 0.000 0.299 224 H C 2.460 177.835 175.328 0.080 0.000 1.051 224 H CA 2.092 58.160 56.048 0.033 0.000 1.227 224 H CB -0.851 28.848 29.762 -0.104 0.000 1.389 224 H HN 0.129 nan 8.280 nan 0.000 0.524 225 L N -0.354 120.902 121.223 0.054 0.000 2.095 225 L HA -0.327 4.013 4.340 -0.001 0.000 0.229 225 L C 2.711 179.379 176.870 -0.337 0.000 1.097 225 L CA 2.198 56.934 54.840 -0.173 0.000 0.813 225 L CB -0.926 41.155 42.059 0.036 0.000 0.907 225 L HN 0.562 nan 8.230 nan 0.000 0.445 226 I N -3.690 116.791 120.570 -0.149 0.000 2.394 226 I HA -0.200 3.969 4.170 -0.001 0.000 0.251 226 I C 2.232 178.190 176.117 -0.266 0.000 1.136 226 I CA 1.515 62.679 61.300 -0.227 0.000 1.425 226 I CB -0.886 36.929 38.000 -0.308 0.000 1.079 226 I HN 0.092 nan 8.210 nan 0.000 0.425 227 H N 0.793 119.663 119.070 -0.334 0.000 2.352 227 H HA -0.031 4.524 4.556 -0.001 0.000 0.299 227 H C 2.166 177.366 175.328 -0.213 0.000 1.097 227 H CA 2.163 58.053 56.048 -0.264 0.000 1.311 227 H CB -0.283 29.374 29.762 -0.175 0.000 1.377 227 H HN 0.311 nan 8.280 nan 0.000 0.504 228 L N -0.050 121.033 121.223 -0.233 0.000 2.012 228 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 228 L C 1.930 178.653 176.870 -0.246 0.000 1.073 228 L CA 1.164 55.829 54.840 -0.292 0.000 0.748 228 L CB -0.287 41.461 42.059 -0.519 0.000 0.891 228 L HN 0.335 nan 8.230 nan 0.000 0.431 229 I N -1.618 118.726 120.570 -0.377 0.000 2.800 229 I HA -0.324 3.846 4.170 -0.001 0.000 0.266 229 I C 1.623 177.723 176.117 -0.028 0.000 1.249 229 I CA 1.217 62.386 61.300 -0.219 0.000 1.458 229 I CB -0.184 37.710 38.000 -0.175 0.000 1.093 229 I HN 0.318 nan 8.210 nan 0.000 0.466 230 Y N 0.129 120.306 120.300 -0.205 0.000 2.576 230 Y HA -0.017 4.532 4.550 -0.001 0.000 0.282 230 Y C 2.121 177.951 175.900 -0.117 0.000 1.139 230 Y CA 0.160 58.164 58.100 -0.159 0.000 1.265 230 Y CB -0.367 37.964 38.460 -0.215 0.000 1.376 230 Y HN 0.042 nan 8.280 nan 0.000 0.511 231 D N 0.546 120.978 120.400 0.053 0.000 2.149 231 D HA -0.183 4.456 4.640 -0.001 0.000 0.194 231 D C 1.633 177.927 176.300 -0.011 0.000 1.001 231 D CA 1.601 55.613 54.000 0.019 0.000 0.849 231 D CB -0.411 40.399 40.800 0.017 0.000 0.939 231 D HN 0.280 nan 8.370 nan 0.000 0.449 232 L N 0.110 121.320 121.223 -0.021 0.000 2.612 232 L HA 0.033 4.372 4.340 -0.001 0.000 0.230 232 L C -0.138 176.681 176.870 -0.085 0.000 1.140 232 L CA -0.215 54.608 54.840 -0.027 0.000 0.896 232 L CB -0.329 41.749 42.059 0.033 0.000 1.065 232 L HN -0.045 nan 8.230 nan 0.000 0.447 233 D N 0.013 120.342 120.400 -0.119 0.000 3.400 233 D HA -0.165 4.474 4.640 -0.001 0.000 0.226 233 D C 0.334 176.443 176.300 -0.318 0.000 1.152 233 D CA 0.354 54.229 54.000 -0.209 0.000 1.008 233 D CB -0.331 40.371 40.800 -0.164 0.000 0.866 233 D HN 0.014 nan 8.370 nan 0.000 0.402 234 V N 2.184 121.924 119.914 -0.289 0.000 3.431 234 V HA 0.227 4.346 4.120 -0.001 0.000 0.255 234 V C 2.400 178.376 176.094 -0.197 0.000 1.403 234 V CA 0.731 62.876 62.300 -0.259 0.000 1.101 234 V CB -0.038 31.771 31.823 -0.024 0.000 0.891 234 V HN 0.544 nan 8.190 nan 0.000 0.446 235 A N 2.148 124.781 122.820 -0.313 0.000 1.915 235 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 235 A C 0.621 178.126 177.584 -0.131 0.000 1.198 235 A CA 2.758 54.579 52.037 -0.361 0.000 0.647 235 A CB -1.939 16.350 19.000 -1.186 0.000 0.825 235 A HN 0.559 nan 8.150 nan 0.000 0.456 236 P HA -0.166 nan 4.420 nan 0.000 0.215 236 P C 0.704 178.177 177.300 0.289 0.000 1.157 236 P CA 1.290 64.480 63.100 0.149 0.000 0.863 236 P CB -0.395 31.479 31.700 0.289 0.000 0.787 237 Y N -1.333 118.930 120.300 -0.062 0.000 2.471 237 Y HA 0.203 4.753 4.550 -0.001 0.000 0.321 237 Y C 1.632 177.532 175.900 -0.000 0.000 1.195 237 Y CA -0.732 57.349 58.100 -0.031 0.000 1.272 237 Y CB -0.243 38.205 38.460 -0.020 0.000 1.097 237 Y HN -0.103 nan 8.280 nan 0.000 0.507 238 I N -0.918 119.745 120.570 0.155 0.000 4.442 238 I HA 0.289 4.458 4.170 -0.001 0.000 0.331 238 I C 1.390 177.556 176.117 0.082 0.000 1.364 238 I CA 0.473 61.848 61.300 0.124 0.000 1.207 238 I CB 0.734 38.813 38.000 0.132 0.000 1.298 238 I HN 0.217 nan 8.210 nan 0.000 0.463 239 G N 0.690 109.510 108.800 0.035 0.000 2.194 239 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.236 239 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.236 239 G C 0.363 175.245 174.900 -0.030 0.000 0.987 239 G CA 0.064 45.148 45.100 -0.026 0.000 0.635 239 G HN 0.232 nan 8.290 nan 0.000 0.520 240 L N 2.980 124.228 121.223 0.041 0.000 2.380 240 L HA 0.365 4.704 4.340 -0.001 0.000 0.273 240 L C -1.278 175.615 176.870 0.038 0.000 1.138 240 L CA -1.904 53.001 54.840 0.108 0.000 0.832 240 L CB 0.629 42.817 42.059 0.214 0.000 1.124 240 L HN 0.009 nan 8.230 nan 0.000 0.454 241 P HA -0.014 nan 4.420 nan 0.000 0.267 241 P C -0.555 176.787 177.300 0.070 0.000 1.200 241 P CA -0.399 62.715 63.100 0.023 0.000 0.772 241 P CB 0.623 32.356 31.700 0.055 0.000 0.855 242 A N 3.244 126.076 122.820 0.021 0.000 2.558 242 A HA -0.133 4.187 4.320 -0.001 0.000 0.262 242 A C 0.908 178.539 177.584 0.077 0.000 1.049 242 A CA 0.310 52.357 52.037 0.016 0.000 0.804 242 A CB -1.611 17.394 19.000 0.008 0.000 0.957 242 A HN 0.701 nan 8.150 nan 0.000 0.520 243 N N 1.378 120.118 118.700 0.066 0.000 2.931 243 N HA -0.075 4.664 4.740 -0.001 0.000 0.311 243 N C 0.611 176.244 175.510 0.206 0.000 1.118 243 N CA 0.842 54.028 53.050 0.226 0.000 0.785 243 N CB -0.234 38.317 38.487 0.107 0.000 1.002 243 N HN 0.925 nan 8.380 nan 0.000 0.603 244 A N 2.665 125.635 122.820 0.249 0.000 3.155 244 A HA 0.422 4.741 4.320 -0.001 0.000 0.170 244 A C 1.416 179.021 177.584 0.035 0.000 2.084 244 A CA 0.645 52.748 52.037 0.110 0.000 1.019 244 A CB -0.382 18.681 19.000 0.105 0.000 1.912 244 A HN 0.626 nan 8.150 nan 0.000 0.816 245 S N -2.769 112.924 115.700 -0.011 0.000 2.575 245 S HA 0.299 4.769 4.470 -0.001 0.000 0.230 245 S C 0.603 175.146 174.600 -0.095 0.000 1.062 245 S CA 0.561 58.742 58.200 -0.032 0.000 0.913 245 S CB -0.520 62.682 63.200 0.004 0.000 0.837 245 S HN 0.790 nan 8.310 nan 0.000 0.487 246 L N 0.650 121.799 121.223 -0.123 0.000 4.884 246 L HA -0.289 4.050 4.340 -0.001 0.000 0.430 246 L C 1.147 178.044 176.870 0.044 0.000 1.087 246 L CA 1.124 55.886 54.840 -0.130 0.000 1.033 246 L CB -1.823 39.972 42.059 -0.440 0.000 2.030 246 L HN 0.391 nan 8.230 nan 0.000 0.762 247 E N 0.612 120.832 120.200 0.035 0.000 2.015 247 E HA -0.235 4.114 4.350 -0.001 0.000 0.191 247 E C 1.725 178.353 176.600 0.048 0.000 0.991 247 E CA 1.481 57.911 56.400 0.049 0.000 0.802 247 E CB 0.039 29.757 29.700 0.029 0.000 0.759 247 E HN 0.467 nan 8.360 nan 0.000 0.447 248 E N 0.869 121.090 120.200 0.034 0.000 2.058 248 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 248 E C 1.648 178.228 176.600 -0.034 0.000 0.997 248 E CA 1.062 57.458 56.400 -0.007 0.000 0.801 248 E CB -0.377 29.335 29.700 0.020 0.000 0.746 248 E HN 0.206 nan 8.360 nan 0.000 0.450 249 F N 1.568 121.457 119.950 -0.101 0.000 2.008 249 F HA -0.319 4.207 4.527 -0.002 0.000 0.297 249 F C 1.982 177.738 175.800 -0.074 0.000 1.156 249 F CA 2.504 60.440 58.000 -0.106 0.000 1.191 249 F CB -0.700 38.231 39.000 -0.115 0.000 0.955 249 F HN 0.045 nan 8.300 nan 0.000 0.497 250 D N 0.454 121.014 120.400 0.266 0.000 2.242 250 D HA -0.259 4.380 4.640 -0.001 0.000 0.190 250 D C 2.141 178.409 176.300 -0.052 0.000 1.012 250 D CA 2.013 56.107 54.000 0.156 0.000 0.875 250 D CB -0.415 40.500 40.800 0.191 0.000 0.922 250 D HN 0.422 nan 8.370 nan 0.000 0.448 251 K N 0.137 120.486 120.400 -0.085 0.000 1.963 251 K HA -0.099 4.220 4.320 -0.001 0.000 0.216 251 K C 2.294 178.744 176.600 -0.249 0.000 1.045 251 K CA 1.116 57.319 56.287 -0.140 0.000 0.954 251 K CB -0.530 31.891 32.500 -0.132 0.000 0.732 251 K HN -0.019 nan 8.250 nan 0.000 0.442 252 V N 1.472 121.145 119.914 -0.401 0.000 2.370 252 V HA -0.296 3.824 4.120 -0.001 0.000 0.252 252 V C 2.514 178.342 176.094 -0.444 0.000 1.068 252 V CA 2.164 64.122 62.300 -0.571 0.000 1.061 252 V CB -0.696 30.589 31.823 -0.896 0.000 0.656 252 V HN 0.458 nan 8.190 nan 0.000 0.455 253 S N -0.349 115.047 115.700 -0.506 0.000 2.370 253 S HA -0.291 4.179 4.470 -0.001 0.000 0.226 253 S C 2.062 176.546 174.600 -0.193 0.000 1.033 253 S CA 2.131 60.065 58.200 -0.444 0.000 1.011 253 S CB -0.290 62.595 63.200 -0.526 0.000 0.852 253 S HN 0.674 nan 8.310 nan 0.000 0.457 254 K N 0.130 120.449 120.400 -0.136 0.000 2.426 254 K HA 0.143 4.462 4.320 -0.001 0.000 0.193 254 K C 1.553 178.153 176.600 0.000 0.000 1.028 254 K CA 0.602 56.862 56.287 -0.044 0.000 1.047 254 K CB -0.126 32.358 32.500 -0.026 0.000 0.821 254 K HN 0.545 nan 8.250 nan 0.000 0.513 255 N N -0.090 118.571 118.700 -0.065 0.000 2.278 255 N HA -0.103 4.636 4.740 -0.001 0.000 0.181 255 N C 1.743 177.281 175.510 0.046 0.000 1.023 255 N CA 1.045 54.081 53.050 -0.023 0.000 0.862 255 N CB 0.248 38.641 38.487 -0.157 0.000 1.003 255 N HN 0.031 nan 8.380 nan 0.000 0.431 256 V N -0.598 119.302 119.914 -0.024 0.000 2.591 256 V HA -0.065 4.055 4.120 -0.001 0.000 0.249 256 V C 0.817 177.036 176.094 0.207 0.000 1.053 256 V CA 0.781 63.105 62.300 0.040 0.000 1.068 256 V CB -0.593 31.219 31.823 -0.019 0.000 0.689 256 V HN 0.167 nan 8.190 nan 0.000 0.462 257 D N 1.129 121.597 120.400 0.114 0.000 2.581 257 D HA 0.252 4.891 4.640 -0.001 0.000 0.238 257 D C 1.177 177.544 176.300 0.111 0.000 1.145 257 D CA 1.821 55.865 54.000 0.073 0.000 0.866 257 D CB 0.641 41.443 40.800 0.002 0.000 1.151 257 D HN 0.663 nan 8.370 nan 0.000 0.500 258 G N 3.377 112.159 108.800 -0.030 0.000 2.493 258 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.206 258 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.206 258 G C 0.291 174.946 174.900 -0.409 0.000 1.109 258 G CA 0.024 44.953 45.100 -0.286 0.000 0.689 258 G HN 0.499 nan 8.290 nan 0.000 0.516 259 F N 1.482 121.358 119.950 -0.124 0.000 2.299 259 F HA 0.654 5.182 4.527 0.000 0.000 0.293 259 F C 1.520 177.279 175.800 -0.069 0.000 1.252 259 F CA 0.168 58.106 58.000 -0.103 0.000 1.160 259 F CB 0.756 39.689 39.000 -0.112 0.000 1.405 259 F HN 0.132 nan 8.300 nan 0.000 0.517 260 S N 3.100 118.874 115.700 0.123 0.000 2.912 260 S HA 0.320 4.789 4.470 -0.001 0.000 0.184 260 S C -2.471 172.163 174.600 0.056 0.000 1.390 260 S CA -1.701 56.529 58.200 0.051 0.000 1.088 260 S CB -1.000 62.212 63.200 0.020 0.000 1.284 260 S HN 0.260 nan 8.310 nan 0.000 0.502 261 P HA 0.095 nan 4.420 nan 0.000 0.268 261 P C -0.623 176.701 177.300 0.040 0.000 1.208 261 P CA -0.074 63.058 63.100 0.054 0.000 0.777 261 P CB 0.534 32.260 31.700 0.043 0.000 0.875 262 K N 3.183 123.612 120.400 0.049 0.000 2.143 262 K HA 0.223 4.543 4.320 -0.001 0.000 0.272 262 K C -1.808 174.832 176.600 0.067 0.000 1.001 262 K CA -1.811 54.504 56.287 0.046 0.000 0.915 262 K CB 0.307 32.841 32.500 0.055 0.000 1.047 262 K HN 0.188 nan 8.250 nan 0.000 0.458 263 P HA -0.230 nan 4.420 nan 0.000 0.217 263 P C 1.425 178.841 177.300 0.194 0.000 1.162 263 P CA 1.046 64.198 63.100 0.088 0.000 0.901 263 P CB 0.189 31.874 31.700 -0.025 0.000 0.793 264 V N -0.750 119.312 119.914 0.247 0.000 2.332 264 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 264 V C 2.271 178.443 176.094 0.129 0.000 1.055 264 V CA 2.589 65.033 62.300 0.240 0.000 1.038 264 V CB -1.944 30.025 31.823 0.242 0.000 0.651 264 V HN 0.205 nan 8.190 nan 0.000 0.450 265 T N 0.197 114.822 114.554 0.118 0.000 2.760 265 T HA -0.226 4.124 4.350 -0.001 0.000 0.269 265 T C 1.805 176.596 174.700 0.152 0.000 1.047 265 T CA 1.708 63.881 62.100 0.122 0.000 1.139 265 T CB -0.261 68.673 68.868 0.111 0.000 0.855 265 T HN 0.303 nan 8.240 nan 0.000 0.471 266 L N -0.145 121.136 121.223 0.097 0.000 2.034 266 L HA 0.078 4.418 4.340 -0.001 0.000 0.203 266 L C 2.462 179.375 176.870 0.072 0.000 1.074 266 L CA 0.929 55.793 54.840 0.041 0.000 0.748 266 L CB -0.347 41.745 42.059 0.055 0.000 0.905 266 L HN 0.225 nan 8.230 nan 0.000 0.439 267 L N -0.330 120.959 121.223 0.111 0.000 2.043 267 L HA -0.289 4.051 4.340 -0.001 0.000 0.212 267 L C 2.818 179.473 176.870 -0.357 0.000 1.075 267 L CA 1.289 56.154 54.840 0.041 0.000 0.752 267 L CB -0.798 41.357 42.059 0.161 0.000 0.891 267 L HN 0.333 nan 8.230 nan 0.000 0.432 268 A N 0.290 122.897 122.820 -0.355 0.000 1.958 268 A HA -0.323 3.996 4.320 -0.001 0.000 0.221 268 A C 2.511 179.951 177.584 -0.240 0.000 1.178 268 A CA 2.440 54.167 52.037 -0.516 0.000 0.642 268 A CB -0.851 18.039 19.000 -0.182 0.000 0.816 268 A HN 0.613 nan 8.150 nan 0.000 0.453 269 S N 0.903 116.650 115.700 0.077 0.000 2.359 269 S HA -0.220 4.250 4.470 -0.001 0.000 0.222 269 S C 1.723 176.379 174.600 0.093 0.000 1.038 269 S CA 1.613 59.894 58.200 0.135 0.000 1.051 269 S CB -1.253 61.895 63.200 -0.087 0.000 0.944 269 S HN 1.150 nan 8.310 nan 0.000 0.433 270 L N 0.082 121.385 121.223 0.133 0.000 2.762 270 L HA 0.439 4.779 4.340 -0.001 0.000 0.250 270 L C -0.360 176.652 176.870 0.237 0.000 1.160 270 L CA -0.498 54.431 54.840 0.148 0.000 0.951 270 L CB -1.074 41.031 42.059 0.077 0.000 1.148 270 L HN 0.459 nan 8.230 nan 0.000 0.424 271 F N -2.205 117.826 119.950 0.135 0.000 3.051 271 F HA 0.556 5.082 4.527 -0.003 0.000 0.363 271 F C -0.091 175.758 175.800 0.081 0.000 1.257 271 F CA -1.116 56.943 58.000 0.098 0.000 1.126 271 F CB 0.605 39.659 39.000 0.089 0.000 1.476 271 F HN -0.297 nan 8.300 nan 0.000 0.576 272 K N 2.917 123.468 120.400 0.251 0.000 2.498 272 K HA 0.429 4.748 4.320 -0.001 0.000 0.207 272 K C -0.839 175.832 176.600 0.119 0.000 1.033 272 K CA 0.018 56.398 56.287 0.155 0.000 1.138 272 K CB 0.889 33.452 32.500 0.104 0.000 0.860 272 K HN 0.519 nan 8.250 nan 0.000 0.490 273 V N 0.926 120.923 119.914 0.139 0.000 2.623 273 V HA 0.241 4.360 4.120 -0.001 0.000 0.304 273 V C 0.189 176.338 176.094 0.093 0.000 1.054 273 V CA -1.177 61.174 62.300 0.085 0.000 0.882 273 V CB 2.133 33.985 31.823 0.048 0.000 1.002 273 V HN 0.206 nan 8.190 nan 0.000 0.424 274 Q N 2.224 122.067 119.800 0.073 0.000 2.379 274 Q HA -0.046 4.294 4.340 -0.001 0.000 0.320 274 Q C 0.865 176.882 176.000 0.029 0.000 1.153 274 Q CA 2.099 57.940 55.803 0.063 0.000 0.993 274 Q CB 0.267 29.026 28.738 0.036 0.000 1.265 274 Q HN 1.018 nan 8.270 nan 0.000 0.423 275 D N 0.013 120.418 120.400 0.008 0.000 2.476 275 D HA -0.221 4.419 4.640 -0.001 0.000 0.227 275 D C 0.087 176.337 176.300 -0.083 0.000 1.160 275 D CA 1.318 55.300 54.000 -0.028 0.000 1.763 275 D CB -1.507 39.281 40.800 -0.020 0.000 1.373 275 D HN 0.833 nan 8.370 nan 0.000 0.624 276 D N 0.767 121.108 120.400 -0.098 0.000 2.324 276 D HA 0.065 4.705 4.640 -0.001 0.000 0.235 276 D C 1.637 177.623 176.300 -0.525 0.000 1.095 276 D CA 0.876 54.738 54.000 -0.230 0.000 0.871 276 D CB 0.510 41.217 40.800 -0.156 0.000 0.906 276 D HN 0.380 nan 8.370 nan 0.000 0.522 277 V N 0.223 119.969 119.914 -0.280 0.000 2.795 277 V HA -0.050 4.070 4.120 -0.001 0.000 0.243 277 V C 2.166 178.165 176.094 -0.158 0.000 1.069 277 V CA 1.915 64.093 62.300 -0.203 0.000 1.089 277 V CB -0.166 31.796 31.823 0.230 0.000 0.756 277 V HN 0.446 nan 8.190 nan 0.000 0.471 278 T N -2.616 111.871 114.554 -0.111 0.000 2.985 278 T HA -0.145 4.205 4.350 -0.001 0.000 0.266 278 T C 1.879 176.499 174.700 -0.133 0.000 1.076 278 T CA 1.601 63.647 62.100 -0.090 0.000 1.135 278 T CB -0.413 68.423 68.868 -0.053 0.000 0.890 278 T HN 0.480 nan 8.240 nan 0.000 0.480 279 K N 0.163 120.456 120.400 -0.179 0.000 2.152 279 K HA -0.026 4.293 4.320 -0.001 0.000 0.206 279 K C 2.080 178.554 176.600 -0.210 0.000 1.048 279 K CA 1.149 57.327 56.287 -0.183 0.000 0.933 279 K CB -0.271 32.105 32.500 -0.208 0.000 0.721 279 K HN 0.355 nan 8.250 nan 0.000 0.447 280 L N 0.972 122.027 121.223 -0.281 0.000 2.095 280 L HA -0.054 4.285 4.340 -0.001 0.000 0.204 280 L C 1.727 178.453 176.870 -0.240 0.000 1.080 280 L CA 1.949 56.626 54.840 -0.271 0.000 0.759 280 L CB -0.610 41.265 42.059 -0.307 0.000 0.914 280 L HN 0.146 nan 8.230 nan 0.000 0.439 281 D N -0.552 119.732 120.400 -0.193 0.000 2.144 281 D HA -0.214 4.425 4.640 -0.001 0.000 0.199 281 D C 2.117 178.337 176.300 -0.134 0.000 0.984 281 D CA 1.625 55.527 54.000 -0.163 0.000 0.834 281 D CB -0.126 40.618 40.800 -0.093 0.000 0.955 281 D HN 0.456 nan 8.370 nan 0.000 0.465 282 L N -0.556 120.598 121.223 -0.115 0.000 2.056 282 L HA -0.088 4.252 4.340 -0.001 0.000 0.207 282 L C 2.625 179.442 176.870 -0.087 0.000 1.078 282 L CA 0.963 55.750 54.840 -0.087 0.000 0.749 282 L CB -0.373 41.639 42.059 -0.080 0.000 0.901 282 L HN 0.043 nan 8.230 nan 0.000 0.433 283 R N 0.433 120.868 120.500 -0.107 0.000 2.075 283 R HA -0.063 4.276 4.340 -0.001 0.000 0.226 283 R C 1.753 178.004 176.300 -0.082 0.000 1.114 283 R CA 1.550 57.599 56.100 -0.085 0.000 0.972 283 R CB -0.382 29.867 30.300 -0.083 0.000 0.869 283 R HN 0.125 nan 8.270 nan 0.000 0.437 284 L N 0.937 122.068 121.223 -0.153 0.000 2.529 284 L HA 0.297 4.636 4.340 -0.001 0.000 0.223 284 L C 0.118 176.899 176.870 -0.148 0.000 1.113 284 L CA 0.702 55.438 54.840 -0.172 0.000 0.861 284 L CB -0.208 41.596 42.059 -0.424 0.000 1.012 284 L HN 0.195 nan 8.230 nan 0.000 0.461 285 K N 0.726 121.045 120.400 -0.134 0.000 3.096 285 K HA -0.206 4.113 4.320 -0.001 0.000 0.266 285 K C 0.394 176.956 176.600 -0.063 0.000 1.043 285 K CA 0.647 56.894 56.287 -0.067 0.000 0.758 285 K CB -1.920 30.578 32.500 -0.004 0.000 1.260 285 K HN 0.535 nan 8.250 nan 0.000 0.481 286 I N -2.182 118.266 120.570 -0.204 0.000 3.112 286 I HA 0.306 4.476 4.170 -0.001 0.000 0.284 286 I C 0.828 176.970 176.117 0.042 0.000 1.227 286 I CA -0.220 60.998 61.300 -0.137 0.000 1.369 286 I CB 0.671 38.440 38.000 -0.384 0.000 1.376 286 I HN 0.134 nan 8.210 nan 0.000 0.608 287 A N 4.330 127.245 122.820 0.158 0.000 2.272 287 A HA 0.323 4.642 4.320 -0.001 0.000 0.275 287 A C 0.389 178.031 177.584 0.096 0.000 1.096 287 A CA -0.613 51.495 52.037 0.118 0.000 0.822 287 A CB 0.369 19.451 19.000 0.137 0.000 1.088 287 A HN 0.904 nan 8.150 nan 0.000 0.495 288 K N -0.721 119.723 120.400 0.073 0.000 2.159 288 K HA 0.051 4.370 4.320 -0.001 0.000 0.242 288 K C 0.985 177.632 176.600 0.078 0.000 1.043 288 K CA 0.977 57.303 56.287 0.064 0.000 0.856 288 K CB 0.099 32.629 32.500 0.050 0.000 1.072 288 K HN 0.952 nan 8.250 nan 0.000 0.514 289 E N -0.608 119.634 120.200 0.069 0.000 4.234 289 E HA -0.421 3.929 4.350 -0.001 0.000 0.187 289 E C 1.217 177.874 176.600 0.096 0.000 1.237 289 E CA 2.082 58.522 56.400 0.067 0.000 2.362 289 E CB -1.302 28.434 29.700 0.059 0.000 1.813 289 E HN 0.769 nan 8.360 nan 0.000 0.402 290 E N 0.954 121.234 120.200 0.134 0.000 2.049 290 E HA -0.242 4.108 4.350 -0.001 0.000 0.198 290 E C 2.155 178.849 176.600 0.156 0.000 1.007 290 E CA 1.822 58.338 56.400 0.193 0.000 0.809 290 E CB -0.195 29.687 29.700 0.304 0.000 0.749 290 E HN 0.337 nan 8.360 nan 0.000 0.450 291 K N 0.829 121.298 120.400 0.114 0.000 2.002 291 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 291 K C 1.726 178.392 176.600 0.110 0.000 1.048 291 K CA 1.783 58.125 56.287 0.092 0.000 0.930 291 K CB -0.137 32.396 32.500 0.055 0.000 0.714 291 K HN 0.092 nan 8.250 nan 0.000 0.438 292 N N 0.673 119.433 118.700 0.100 0.000 2.205 292 N HA -0.178 4.562 4.740 -0.001 0.000 0.186 292 N C 1.727 177.324 175.510 0.145 0.000 1.015 292 N CA 0.787 53.904 53.050 0.112 0.000 0.862 292 N CB -0.077 38.459 38.487 0.082 0.000 0.986 292 N HN 0.119 nan 8.380 nan 0.000 0.429 293 L N 1.106 122.400 121.223 0.118 0.000 2.072 293 L HA 0.081 4.421 4.340 -0.001 0.000 0.205 293 L C 1.982 178.959 176.870 0.180 0.000 1.079 293 L CA 1.459 56.372 54.840 0.122 0.000 0.752 293 L CB -1.193 40.918 42.059 0.087 0.000 0.906 293 L HN 0.048 nan 8.230 nan 0.000 0.436 294 G N 0.663 109.558 108.800 0.159 0.000 2.877 294 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.211 294 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.211 294 G C 1.461 176.447 174.900 0.145 0.000 1.367 294 G CA 1.722 46.918 45.100 0.159 0.000 0.807 294 G HN 0.567 nan 8.290 nan 0.000 0.666 295 L N -0.794 120.520 121.223 0.152 0.000 2.103 295 L HA -0.096 4.243 4.340 -0.001 0.000 0.215 295 L C 2.589 179.505 176.870 0.077 0.000 1.080 295 L CA 2.318 57.222 54.840 0.107 0.000 0.764 295 L CB -1.198 40.918 42.059 0.095 0.000 0.890 295 L HN 0.225 nan 8.230 nan 0.000 0.435 296 F N 0.735 120.689 119.950 0.006 0.000 2.046 296 F HA -0.224 4.303 4.527 0.001 0.000 0.297 296 F C 2.279 178.023 175.800 -0.093 0.000 1.123 296 F CA 1.764 59.753 58.000 -0.018 0.000 1.199 296 F CB -0.238 38.770 39.000 0.014 0.000 0.972 296 F HN -0.059 nan 8.300 nan 0.000 0.474 297 I N 0.330 120.945 120.570 0.074 0.000 2.060 297 I HA -0.240 3.929 4.170 -0.001 0.000 0.233 297 I C 0.757 176.697 176.117 -0.295 0.000 1.054 297 I CA 0.827 62.005 61.300 -0.204 0.000 1.318 297 I CB -0.760 37.097 38.000 -0.238 0.000 1.054 297 I HN -0.264 nan 8.210 nan 0.000 0.395 298 V N 4.431 124.243 119.914 -0.171 0.000 2.906 298 V HA -0.259 3.861 4.120 -0.001 0.000 0.265 298 V C 1.452 177.478 176.094 -0.113 0.000 0.954 298 V CA 0.948 63.190 62.300 -0.096 0.000 1.161 298 V CB -1.218 30.629 31.823 0.040 0.000 0.849 298 V HN 0.545 nan 8.190 nan 0.000 0.460 299 K N 3.974 124.286 120.400 -0.146 0.000 4.606 299 K HA -0.393 3.926 4.320 -0.001 0.000 0.363 299 K C 1.416 177.900 176.600 -0.194 0.000 0.635 299 K CA 2.553 58.759 56.287 -0.135 0.000 1.549 299 K CB -1.168 31.293 32.500 -0.065 0.000 1.342 299 K HN 0.709 nan 8.250 nan 0.000 0.548 300 N N 0.282 118.861 118.700 -0.202 0.000 2.165 300 N HA -0.213 4.526 4.740 -0.001 0.000 0.198 300 N C 1.482 176.767 175.510 -0.376 0.000 0.999 300 N CA 2.714 55.616 53.050 -0.246 0.000 0.893 300 N CB -0.098 38.240 38.487 -0.248 0.000 1.025 300 N HN 0.491 nan 8.380 nan 0.000 0.456 301 R N -1.744 118.458 120.500 -0.497 0.000 2.676 301 R HA 0.158 4.497 4.340 -0.001 0.000 0.241 301 R C 1.368 177.440 176.300 -0.379 0.000 0.964 301 R CA -0.129 55.649 56.100 -0.537 0.000 1.054 301 R CB -0.415 29.338 30.300 -0.912 0.000 1.603 301 R HN 0.110 nan 8.270 nan 0.000 0.577 302 K N 1.729 121.917 120.400 -0.354 0.000 2.097 302 K HA -0.277 4.043 4.320 -0.001 0.000 0.223 302 K C 0.314 176.829 176.600 -0.141 0.000 1.049 302 K CA 2.733 58.864 56.287 -0.260 0.000 0.956 302 K CB -0.020 32.346 32.500 -0.223 0.000 0.746 302 K HN 0.064 nan 8.250 nan 0.000 0.461 303 D N -0.385 119.939 120.400 -0.127 0.000 2.369 303 D HA 0.069 4.708 4.640 -0.001 0.000 0.231 303 D C 2.106 178.338 176.300 -0.114 0.000 0.967 303 D CA 0.525 54.473 54.000 -0.086 0.000 0.905 303 D CB -0.249 40.515 40.800 -0.059 0.000 1.044 303 D HN 0.181 nan 8.370 nan 0.000 0.487 304 L N 0.877 122.015 121.223 -0.141 0.000 2.042 304 L HA -0.050 4.289 4.340 -0.001 0.000 0.210 304 L C 1.519 178.274 176.870 -0.191 0.000 1.076 304 L CA 0.668 55.419 54.840 -0.148 0.000 0.749 304 L CB -0.185 41.785 42.059 -0.148 0.000 0.893 304 L HN 0.047 nan 8.230 nan 0.000 0.432 305 I N 1.297 121.709 120.570 -0.264 0.000 2.382 305 I HA -0.026 4.144 4.170 -0.001 0.000 0.297 305 I C 0.752 176.659 176.117 -0.350 0.000 1.172 305 I CA -0.035 61.046 61.300 -0.364 0.000 1.825 305 I CB -0.411 37.295 38.000 -0.489 0.000 1.509 305 I HN 0.153 nan 8.210 nan 0.000 0.842 306 K N 4.474 124.724 120.400 -0.250 0.000 2.614 306 K HA 0.488 4.808 4.320 -0.001 0.000 0.275 306 K C 0.264 176.738 176.600 -0.210 0.000 1.055 306 K CA -0.340 55.850 56.287 -0.160 0.000 0.961 306 K CB 0.348 32.788 32.500 -0.099 0.000 1.220 306 K HN 0.491 nan 8.250 nan 0.000 0.491 307 A N 0.986 123.777 122.820 -0.049 0.000 3.204 307 A HA 0.338 4.657 4.320 -0.001 0.000 0.327 307 A C 0.040 177.636 177.584 0.019 0.000 0.998 307 A CA -0.345 51.725 52.037 0.056 0.000 0.891 307 A CB -0.218 18.926 19.000 0.239 0.000 1.061 307 A HN 0.731 nan 8.150 nan 0.000 0.478 308 T N 0.740 115.274 114.554 -0.032 0.000 13.788 308 T HA -0.357 3.992 4.350 -0.001 0.000 0.419 308 T C 0.678 175.367 174.700 -0.019 0.000 1.441 308 T CA 3.051 65.138 62.100 -0.022 0.000 2.344 308 T CB -1.432 67.435 68.868 -0.002 0.000 2.779 308 T HN 2.255 nan 8.240 nan 0.000 0.444 309 D N 0.676 121.071 120.400 -0.009 0.000 3.110 309 D HA -0.059 4.580 4.640 -0.001 0.000 0.214 309 D C 0.076 176.370 176.300 -0.010 0.000 1.112 309 D CA 2.317 56.311 54.000 -0.010 0.000 0.927 309 D CB -1.855 38.935 40.800 -0.015 0.000 1.095 309 D HN 1.382 nan 8.370 nan 0.000 0.429 310 S N -2.678 113.018 115.700 -0.008 0.000 3.497 310 S HA 0.678 5.148 4.470 -0.001 0.000 0.319 310 S C -0.499 174.098 174.600 -0.005 0.000 1.195 310 S CA -0.356 57.840 58.200 -0.007 0.000 1.118 310 S CB 0.409 63.603 63.200 -0.009 0.000 1.495 310 S HN 0.448 nan 8.310 nan 0.000 0.655 311 S N 2.088 117.785 115.700 -0.004 0.000 2.546 311 S HA 0.279 4.749 4.470 -0.001 0.000 0.290 311 S C -1.058 173.541 174.600 -0.003 0.000 1.290 311 S CA 0.357 58.556 58.200 -0.002 0.000 1.069 311 S CB -1.003 62.197 63.200 -0.000 0.000 0.846 311 S HN 0.663 nan 8.310 nan 0.000 0.495 312 D N 1.921 122.320 120.400 -0.002 0.000 3.284 312 D HA -0.109 4.531 4.640 -0.001 0.000 0.205 312 D C -2.412 173.881 176.300 -0.012 0.000 1.175 312 D CA 0.361 54.358 54.000 -0.005 0.000 0.970 312 D CB -0.909 39.889 40.800 -0.003 0.000 0.803 312 D HN 0.278 nan 8.370 nan 0.000 0.386 313 P HA 0.239 nan 4.420 nan 0.000 0.275 313 P C 1.039 178.337 177.300 -0.003 0.000 1.270 313 P CA -0.680 62.423 63.100 0.005 0.000 0.791 313 P CB 0.481 32.190 31.700 0.014 0.000 1.089 314 L N -2.216 119.047 121.223 0.068 0.000 4.342 314 L HA -0.279 4.060 4.340 -0.001 0.000 0.395 314 L C 1.658 178.525 176.870 -0.004 0.000 0.764 314 L CA 2.379 57.264 54.840 0.076 0.000 2.417 314 L CB -1.647 40.344 42.059 -0.112 0.000 1.210 314 L HN 0.444 nan 8.230 nan 0.000 0.626 315 K N 0.395 120.767 120.400 -0.046 0.000 2.032 315 K HA -0.086 4.234 4.320 -0.001 0.000 0.209 315 K C -0.792 175.781 176.600 -0.045 0.000 1.048 315 K CA 1.679 57.923 56.287 -0.073 0.000 0.927 315 K CB -0.642 31.834 32.500 -0.040 0.000 0.712 315 K HN 0.513 nan 8.250 nan 0.000 0.441 316 P HA -0.174 nan 4.420 nan 0.000 0.219 316 P C 0.816 178.036 177.300 -0.134 0.000 1.146 316 P CA 1.435 64.465 63.100 -0.117 0.000 0.808 316 P CB -0.075 31.497 31.700 -0.213 0.000 0.779 317 Y N 0.542 120.811 120.300 -0.051 0.000 2.153 317 Y HA -0.100 4.451 4.550 0.002 0.000 0.289 317 Y C 3.131 179.028 175.900 -0.007 0.000 1.119 317 Y CA 1.252 59.342 58.100 -0.016 0.000 1.116 317 Y CB -1.193 37.224 38.460 -0.071 0.000 1.004 317 Y HN -0.109 nan 8.280 nan 0.000 0.501 318 Q N 0.350 120.112 119.800 -0.062 0.000 2.029 318 Q HA -0.279 4.060 4.340 -0.001 0.000 0.209 318 Q C 1.760 177.800 176.000 0.067 0.000 0.999 318 Q CA 2.048 57.668 55.803 -0.305 0.000 0.857 318 Q CB -0.363 27.907 28.738 -0.780 0.000 0.926 318 Q HN 0.426 nan 8.270 nan 0.000 0.415 319 D N -0.067 120.372 120.400 0.065 0.000 2.133 319 D HA -0.198 4.441 4.640 -0.001 0.000 0.192 319 D C 1.460 177.849 176.300 0.147 0.000 1.001 319 D CA 1.003 55.068 54.000 0.108 0.000 0.844 319 D CB -0.420 40.421 40.800 0.069 0.000 0.944 319 D HN 0.165 nan 8.370 nan 0.000 0.447 320 F N 1.253 121.232 119.950 0.048 0.000 2.065 320 F HA -0.213 4.311 4.527 -0.005 0.000 0.298 320 F C 2.180 178.052 175.800 0.120 0.000 1.112 320 F CA 1.390 59.434 58.000 0.075 0.000 1.212 320 F CB -0.479 38.572 39.000 0.086 0.000 0.975 320 F HN -0.075 nan 8.300 nan 0.000 0.476 321 I N 0.345 120.998 120.570 0.137 0.000 2.163 321 I HA -0.350 3.820 4.170 -0.001 0.000 0.243 321 I C 2.442 178.577 176.117 0.029 0.000 1.085 321 I CA 1.705 63.046 61.300 0.069 0.000 1.347 321 I CB -0.703 37.482 38.000 0.308 0.000 1.044 321 I HN 0.164 nan 8.210 nan 0.000 0.408 322 I N 1.354 122.010 120.570 0.143 0.000 2.300 322 I HA -0.298 3.871 4.170 -0.001 0.000 0.252 322 I C 0.619 176.742 176.117 0.010 0.000 1.119 322 I CA 1.898 63.267 61.300 0.115 0.000 1.384 322 I CB -0.652 37.449 38.000 0.169 0.000 1.062 322 I HN 0.520 nan 8.210 nan 0.000 0.426 323 D N -2.083 118.281 120.400 -0.059 0.000 2.760 323 D HA 0.022 4.662 4.640 -0.001 0.000 0.314 323 D C 1.098 177.290 176.300 -0.180 0.000 1.464 323 D CA -0.100 53.849 54.000 -0.085 0.000 0.797 323 D CB 0.069 40.846 40.800 -0.039 0.000 1.149 323 D HN -0.142 nan 8.370 nan 0.000 0.455 324 S N 0.976 116.488 115.700 -0.313 0.000 2.547 324 S HA -0.145 4.324 4.470 -0.001 0.000 0.235 324 S C 0.924 175.399 174.600 -0.207 0.000 0.980 324 S CA 0.035 57.952 58.200 -0.471 0.000 0.941 324 S CB -0.467 62.294 63.200 -0.731 0.000 0.763 324 S HN 0.238 nan 8.310 nan 0.000 0.532 325 R N 0.441 120.866 120.500 -0.124 0.000 3.460 325 R HA -0.160 4.179 4.340 -0.001 0.000 0.254 325 R C -0.521 175.753 176.300 -0.043 0.000 1.028 325 R CA 1.077 57.139 56.100 -0.063 0.000 0.688 325 R CB -2.255 28.020 30.300 -0.041 0.000 1.062 325 R HN 0.571 nan 8.270 nan 0.000 0.463 326 E N -1.113 119.055 120.200 -0.053 0.000 2.388 326 E HA 0.398 4.748 4.350 -0.001 0.000 0.289 326 E C -2.681 173.905 176.600 -0.024 0.000 0.944 326 E CA -1.900 54.490 56.400 -0.017 0.000 0.792 326 E CB 1.459 31.172 29.700 0.022 0.000 1.239 326 E HN -0.217 nan 8.360 nan 0.000 0.412 327 P HA 0.077 nan 4.420 nan 0.000 0.270 327 P C -0.409 176.876 177.300 -0.026 0.000 1.216 327 P CA 0.341 63.431 63.100 -0.016 0.000 0.788 327 P CB 0.376 32.072 31.700 -0.006 0.000 0.883 328 D N -0.743 119.642 120.400 -0.024 0.000 3.068 328 D HA -0.301 4.338 4.640 -0.001 0.000 0.219 328 D C 1.404 177.678 176.300 -0.042 0.000 1.175 328 D CA 1.420 55.401 54.000 -0.032 0.000 0.942 328 D CB -1.398 39.376 40.800 -0.042 0.000 1.127 328 D HN 0.421 nan 8.370 nan 0.000 0.404 329 A N -0.447 122.356 122.820 -0.029 0.000 1.942 329 A HA -0.417 3.903 4.320 -0.001 0.000 0.227 329 A C 2.380 180.002 177.584 0.063 0.000 1.445 329 A CA 3.313 55.361 52.037 0.018 0.000 0.704 329 A CB -1.198 17.800 19.000 -0.002 0.000 0.841 329 A HN 0.433 nan 8.150 nan 0.000 0.495 330 T N -0.548 114.053 114.554 0.079 0.000 2.555 330 T HA -0.182 4.168 4.350 -0.001 0.000 0.264 330 T C 2.028 176.754 174.700 0.043 0.000 1.083 330 T CA 2.466 64.632 62.100 0.109 0.000 1.179 330 T CB -0.895 68.037 68.868 0.107 0.000 0.863 330 T HN 0.690 nan 8.240 nan 0.000 0.412 331 T N 2.248 116.803 114.554 0.001 0.000 2.564 331 T HA -0.235 4.115 4.350 -0.001 0.000 0.264 331 T C 2.061 176.714 174.700 -0.079 0.000 1.100 331 T CA 1.747 63.831 62.100 -0.027 0.000 1.171 331 T CB -0.439 68.407 68.868 -0.036 0.000 0.863 331 T HN 0.380 nan 8.240 nan 0.000 0.430 332 R N 0.178 120.557 120.500 -0.202 0.000 2.133 332 R HA -0.134 4.205 4.340 -0.001 0.000 0.245 332 R C 2.555 178.688 176.300 -0.279 0.000 1.137 332 R CA 1.700 57.514 56.100 -0.477 0.000 0.947 332 R CB -1.127 28.502 30.300 -1.118 0.000 0.865 332 R HN 0.265 nan 8.270 nan 0.000 0.437 333 V N 0.605 120.470 119.914 -0.083 0.000 2.233 333 V HA -0.369 3.751 4.120 -0.001 0.000 0.247 333 V C 2.599 178.742 176.094 0.082 0.000 1.050 333 V CA 1.956 64.359 62.300 0.172 0.000 1.010 333 V CB -0.554 31.427 31.823 0.263 0.000 0.637 333 V HN 0.524 nan 8.190 nan 0.000 0.444 334 C N -0.279 119.037 119.300 0.027 0.000 2.391 334 C HA -0.179 4.281 4.460 -0.001 0.000 0.276 334 C C 2.758 177.748 174.990 0.001 0.000 1.217 334 C CA 1.056 60.071 59.018 -0.005 0.000 1.766 334 C CB -1.105 26.641 27.740 0.010 0.000 2.046 334 C HN 0.588 nan 8.230 nan 0.000 0.475 335 E N 0.129 120.341 120.200 0.020 0.000 2.150 335 E HA -0.097 4.253 4.350 -0.001 0.000 0.193 335 E C 2.130 178.772 176.600 0.070 0.000 0.985 335 E CA 0.532 56.956 56.400 0.041 0.000 0.814 335 E CB -0.537 29.189 29.700 0.043 0.000 0.752 335 E HN 0.656 nan 8.360 nan 0.000 0.466 336 L N 0.472 121.752 121.223 0.096 0.000 1.976 336 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 336 L C 2.497 179.416 176.870 0.082 0.000 1.071 336 L CA 1.114 56.019 54.840 0.108 0.000 0.746 336 L CB -0.379 41.814 42.059 0.223 0.000 0.890 336 L HN 0.166 nan 8.230 nan 0.000 0.432 337 L N -0.241 120.980 121.223 -0.003 0.000 2.021 337 L HA -0.340 3.999 4.340 -0.001 0.000 0.215 337 L C 2.670 179.491 176.870 -0.083 0.000 1.074 337 L CA 1.679 56.451 54.840 -0.113 0.000 0.760 337 L CB -0.562 41.347 42.059 -0.250 0.000 0.889 337 L HN 0.296 nan 8.230 nan 0.000 0.433 338 K N -0.853 119.505 120.400 -0.069 0.000 1.977 338 K HA -0.284 4.035 4.320 -0.001 0.000 0.218 338 K C 2.131 178.712 176.600 -0.033 0.000 1.051 338 K CA 2.208 58.424 56.287 -0.118 0.000 0.953 338 K CB -0.653 31.819 32.500 -0.047 0.000 0.727 338 K HN 0.131 nan 8.250 nan 0.000 0.445 339 Y N 2.319 122.563 120.300 -0.092 0.000 2.193 339 Y HA -0.283 4.267 4.550 0.001 0.000 0.285 339 Y C 2.082 177.927 175.900 -0.091 0.000 1.166 339 Y CA 1.716 59.765 58.100 -0.085 0.000 1.181 339 Y CB -0.272 38.156 38.460 -0.054 0.000 0.976 339 Y HN 0.185 nan 8.280 nan 0.000 0.520 340 Q N -0.830 119.118 119.800 0.246 0.000 2.224 340 Q HA 0.025 4.364 4.340 -0.001 0.000 0.203 340 Q C 1.717 177.694 176.000 -0.039 0.000 0.970 340 Q CA 1.030 56.915 55.803 0.136 0.000 0.865 340 Q CB -0.195 28.613 28.738 0.117 0.000 0.922 340 Q HN 0.745 nan 8.270 nan 0.000 0.445 341 G N 0.916 109.644 108.800 -0.120 0.000 2.157 341 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.239 341 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.239 341 G C -0.132 174.529 174.900 -0.399 0.000 0.982 341 G CA -0.018 44.905 45.100 -0.295 0.000 0.650 341 G HN 0.261 nan 8.290 nan 0.000 0.527 342 E N 1.471 121.545 120.200 -0.210 0.000 2.467 342 E HA 0.150 4.499 4.350 -0.001 0.000 0.321 342 E C 1.364 177.904 176.600 -0.101 0.000 1.388 342 E CA -0.322 55.980 56.400 -0.164 0.000 1.508 342 E CB -0.276 29.345 29.700 -0.131 0.000 1.250 342 E HN 0.539 nan 8.360 nan 0.000 0.500 343 H N 0.041 118.999 119.070 -0.186 0.000 2.362 343 H HA -0.205 4.351 4.556 -0.001 0.000 0.294 343 H C 2.121 177.428 175.328 -0.034 0.000 1.113 343 H CA 1.386 57.348 56.048 -0.143 0.000 1.253 343 H CB -0.630 29.133 29.762 0.002 0.000 1.363 343 H HN 0.492 nan 8.280 nan 0.000 0.494 344 C N 0.492 119.849 119.300 0.096 0.000 2.467 344 C HA 0.042 4.501 4.460 -0.001 0.000 0.279 344 C C 2.758 177.746 174.990 -0.002 0.000 1.347 344 C CA 0.087 59.135 59.018 0.050 0.000 1.748 344 C CB -1.394 26.366 27.740 0.032 0.000 1.977 344 C HN 0.447 nan 8.230 nan 0.000 0.501 345 L N 0.543 121.736 121.223 -0.050 0.000 2.217 345 L HA -0.040 4.299 4.340 -0.001 0.000 0.211 345 L C 2.657 179.445 176.870 -0.136 0.000 1.107 345 L CA 0.522 55.294 54.840 -0.114 0.000 0.783 345 L CB -0.720 41.225 42.059 -0.190 0.000 0.919 345 L HN 0.423 nan 8.230 nan 0.000 0.442 346 L N 0.351 121.514 121.223 -0.100 0.000 2.005 346 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 346 L C 2.517 179.381 176.870 -0.011 0.000 1.072 346 L CA 1.910 56.705 54.840 -0.076 0.000 0.744 346 L CB -0.362 41.660 42.059 -0.061 0.000 0.895 346 L HN 0.174 nan 8.230 nan 0.000 0.433 347 K N 0.468 120.885 120.400 0.028 0.000 2.020 347 K HA -0.240 4.080 4.320 -0.001 0.000 0.212 347 K C 1.966 178.585 176.600 0.032 0.000 1.050 347 K CA 1.848 58.161 56.287 0.043 0.000 0.929 347 K CB -0.481 32.050 32.500 0.053 0.000 0.714 347 K HN 0.400 nan 8.250 nan 0.000 0.443 348 E N -0.279 119.929 120.200 0.012 0.000 2.049 348 E HA -0.235 4.114 4.350 -0.001 0.000 0.198 348 E C 1.904 178.524 176.600 0.033 0.000 1.007 348 E CA 1.335 57.744 56.400 0.014 0.000 0.809 348 E CB -0.039 29.648 29.700 -0.022 0.000 0.749 348 E HN 0.105 nan 8.360 nan 0.000 0.450 349 M N 0.511 120.102 119.600 -0.014 0.000 2.267 349 M HA -0.154 4.325 4.480 -0.001 0.000 0.263 349 M C 1.334 177.706 176.300 0.120 0.000 1.063 349 M CA 1.605 56.917 55.300 0.020 0.000 1.090 349 M CB -0.340 32.218 32.600 -0.071 0.000 1.392 349 M HN 0.161 nan 8.290 nan 0.000 0.422 350 Q N -0.721 119.128 119.800 0.082 0.000 2.282 350 Q HA 0.003 4.342 4.340 -0.001 0.000 0.205 350 Q C 0.830 176.886 176.000 0.092 0.000 0.915 350 Q CA 0.179 56.033 55.803 0.085 0.000 0.949 350 Q CB 0.412 29.184 28.738 0.057 0.000 1.035 350 Q HN 0.471 nan 8.270 nan 0.000 0.484 351 Q N -1.719 118.160 119.800 0.131 0.000 2.126 351 Q HA 0.053 4.393 4.340 -0.001 0.000 0.233 351 Q C -0.318 175.788 176.000 0.177 0.000 0.788 351 Q CA 0.020 55.895 55.803 0.119 0.000 0.968 351 Q CB 0.686 29.482 28.738 0.097 0.000 1.163 351 Q HN 0.270 nan 8.270 nan 0.000 0.471 352 W N 1.592 122.897 121.300 0.009 0.000 2.253 352 W HA 0.422 5.081 4.660 -0.002 0.000 0.348 352 W C 0.199 176.725 176.519 0.012 0.000 1.229 352 W CA 0.382 57.735 57.345 0.013 0.000 1.335 352 W CB 0.993 30.465 29.460 0.020 0.000 1.165 352 W HN -0.171 nan 8.180 nan 0.000 0.631 353 S N 1.209 116.443 115.700 -0.776 0.000 3.888 353 S HA 0.528 4.997 4.470 -0.001 0.000 0.307 353 S C -0.958 172.860 174.600 -1.303 0.000 1.122 353 S CA -0.771 56.990 58.200 -0.732 0.000 1.197 353 S CB 0.390 63.373 63.200 -0.361 0.000 1.533 353 S HN 0.253 nan 8.310 nan 0.000 0.696 354 I N 0.000 120.138 120.570 -0.719 0.000 2.984 354 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 354 I CA 0.000 60.951 61.300 -0.581 0.000 1.566 354 I CB 0.000 37.792 38.000 -0.347 0.000 1.214 354 I HN 0.000 nan 8.210 nan 0.000 0.494