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 2a94_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.593 177.584 0.015 0.000 1.274 18 A CA 0.000 52.046 52.037 0.015 0.000 0.836 18 A CB 0.000 19.009 19.000 0.015 0.000 0.831 19 P HA 0.223 nan 4.420 nan 0.000 0.251 19 P C 0.051 177.359 177.300 0.014 0.000 1.223 19 P CA 0.179 63.286 63.100 0.012 0.000 0.796 19 P CB 0.115 31.819 31.700 0.006 0.000 1.068 20 K N 0.909 121.318 120.400 0.016 0.000 2.485 20 K HA 0.305 4.626 4.320 0.003 0.000 0.277 20 K C 0.493 177.109 176.600 0.027 0.000 0.990 20 K CA -0.214 56.084 56.287 0.020 0.000 0.994 20 K CB 0.307 32.820 32.500 0.022 0.000 0.906 20 K HN 0.093 nan 8.250 nan 0.000 0.488 21 A N 3.085 125.924 122.820 0.032 0.000 2.483 21 A HA 0.023 4.345 4.320 0.003 0.000 0.238 21 A C -0.035 177.579 177.584 0.051 0.000 1.070 21 A CA 0.151 52.217 52.037 0.049 0.000 0.770 21 A CB 0.216 19.254 19.000 0.063 0.000 1.008 21 A HN 0.717 nan 8.150 nan 0.000 0.497 22 K N 2.201 122.635 120.400 0.058 0.000 2.265 22 K HA 0.580 4.902 4.320 0.003 0.000 0.267 22 K C -1.445 175.192 176.600 0.061 0.000 0.994 22 K CA -0.252 56.066 56.287 0.051 0.000 0.860 22 K CB 0.496 33.022 32.500 0.043 0.000 1.099 22 K HN 0.620 nan 8.250 nan 0.000 0.448 23 I N 4.979 125.582 120.570 0.056 0.000 2.382 23 I HA 0.214 4.386 4.170 0.003 0.000 0.285 23 I C -0.758 175.387 176.117 0.046 0.000 1.007 23 I CA -1.144 60.192 61.300 0.061 0.000 1.142 23 I CB 1.881 39.920 38.000 0.065 0.000 1.289 23 I HN 0.245 nan 8.210 nan 0.000 0.453 24 V N 7.466 127.404 119.914 0.040 0.000 2.350 24 V HA 0.333 4.454 4.120 0.003 0.000 0.276 24 V C 0.187 176.305 176.094 0.039 0.000 1.028 24 V CA -0.538 61.780 62.300 0.032 0.000 0.860 24 V CB 1.467 33.292 31.823 0.004 0.000 0.990 24 V HN 0.484 nan 8.190 nan 0.000 0.453 25 L N 5.826 127.081 121.223 0.053 0.000 2.282 25 L HA 0.385 4.727 4.340 0.003 0.000 0.287 25 L C -0.179 176.752 176.870 0.102 0.000 1.075 25 L CA -0.452 54.422 54.840 0.057 0.000 0.839 25 L CB 1.061 43.144 42.059 0.041 0.000 1.219 25 L HN 0.363 nan 8.230 nan 0.000 0.434 26 V N 3.502 123.480 119.914 0.107 0.000 2.338 26 V HA 0.589 4.711 4.120 0.003 0.000 0.255 26 V C 0.745 176.930 176.094 0.152 0.000 1.082 26 V CA -0.114 62.308 62.300 0.203 0.000 0.951 26 V CB 0.195 32.097 31.823 0.132 0.000 1.102 26 V HN 1.000 nan 8.190 nan 0.000 0.489 27 G N 3.530 112.400 108.800 0.117 0.000 3.400 27 G HA2 -0.039 3.923 3.960 0.003 0.000 0.679 27 G HA3 -0.039 3.923 3.960 0.003 0.000 0.679 27 G C -0.224 174.664 174.900 -0.020 0.000 1.239 27 G CA -0.384 44.724 45.100 0.014 0.000 1.049 27 G HN 0.523 nan 8.290 nan 0.000 0.539 28 S N 1.218 116.871 115.700 -0.078 0.000 2.661 28 S HA 0.543 5.015 4.470 0.003 0.000 0.245 28 S C 1.357 175.904 174.600 -0.089 0.000 1.117 28 S CA 0.308 58.457 58.200 -0.084 0.000 1.091 28 S CB 0.632 63.755 63.200 -0.129 0.000 0.887 28 S HN 1.310 nan 8.310 nan 0.000 0.491 29 G N 1.552 110.306 108.800 -0.077 0.000 2.783 29 G HA2 0.267 4.229 3.960 0.003 0.000 0.182 29 G HA3 0.267 4.229 3.960 0.003 0.000 0.182 29 G C 1.098 175.924 174.900 -0.124 0.000 1.516 29 G CA -0.211 44.831 45.100 -0.095 0.000 1.079 29 G HN 0.188 nan 8.290 nan 0.000 0.573 30 M N -0.382 119.105 119.600 -0.188 0.000 2.099 30 M HA 0.066 4.548 4.480 0.003 0.000 0.262 30 M C 2.633 178.861 176.300 -0.121 0.000 1.067 30 M CA 1.152 56.229 55.300 -0.371 0.000 1.124 30 M CB -1.315 30.849 32.600 -0.726 0.000 1.353 30 M HN 0.375 nan 8.290 nan 0.000 0.410 31 I N -0.176 120.399 120.570 0.009 0.000 2.252 31 I HA -0.175 3.996 4.170 0.003 0.000 0.245 31 I C 2.585 178.737 176.117 0.059 0.000 1.102 31 I CA 1.283 62.645 61.300 0.103 0.000 1.385 31 I CB -1.011 37.041 38.000 0.088 0.000 1.064 31 I HN 0.338 nan 8.210 nan 0.000 0.414 32 G N 0.726 109.536 108.800 0.016 0.000 2.440 32 G HA2 -0.124 3.837 3.960 0.003 0.000 0.218 32 G HA3 -0.124 3.837 3.960 0.003 0.000 0.218 32 G C 1.083 175.988 174.900 0.010 0.000 1.154 32 G CA 0.715 45.820 45.100 0.009 0.000 0.767 32 G HN 0.491 nan 8.290 nan 0.000 0.552 36 M N 0.922 120.553 119.600 0.053 0.000 2.080 36 M HA -0.131 4.350 4.480 0.003 0.000 0.260 36 M C 2.338 178.658 176.300 0.032 0.000 1.068 36 M CA 2.537 57.861 55.300 0.040 0.000 1.109 36 M CB -0.392 32.231 32.600 0.039 0.000 1.342 36 M HN 0.517 nan 8.290 nan 0.000 0.405 37 A N -0.041 122.795 122.820 0.026 0.000 1.908 37 A HA -0.163 4.159 4.320 0.003 0.000 0.218 37 A C 2.171 179.766 177.584 0.017 0.000 1.181 37 A CA 2.310 54.358 52.037 0.017 0.000 0.627 37 A CB -1.196 17.807 19.000 0.005 0.000 0.818 37 A HN 0.474 nan 8.150 nan 0.000 0.445 38 T N 0.539 115.105 114.554 0.021 0.000 2.684 38 T HA -0.122 4.230 4.350 0.003 0.000 0.267 38 T C 1.798 176.512 174.700 0.023 0.000 1.036 38 T CA 1.600 63.712 62.100 0.021 0.000 1.148 38 T CB -0.393 68.491 68.868 0.028 0.000 0.863 38 T HN 0.379 nan 8.240 nan 0.000 0.436 39 L N 0.008 121.247 121.223 0.026 0.000 2.093 39 L HA 0.031 4.373 4.340 0.003 0.000 0.208 39 L C 2.443 179.330 176.870 0.027 0.000 1.085 39 L CA 0.928 55.783 54.840 0.025 0.000 0.755 39 L CB -0.537 41.535 42.059 0.022 0.000 0.904 39 L HN 0.261 nan 8.230 nan 0.000 0.435 40 I N -0.790 119.797 120.570 0.029 0.000 2.226 40 I HA -0.269 3.903 4.170 0.003 0.000 0.245 40 I C 2.413 178.548 176.117 0.030 0.000 1.100 40 I CA 1.089 62.408 61.300 0.032 0.000 1.374 40 I CB -0.193 37.827 38.000 0.034 0.000 1.057 40 I HN 0.009 nan 8.210 nan 0.000 0.413 41 V N 0.151 120.081 119.914 0.026 0.000 2.358 41 V HA -0.249 3.873 4.120 0.003 0.000 0.246 41 V C 2.477 178.592 176.094 0.034 0.000 1.047 41 V CA 1.505 63.821 62.300 0.026 0.000 1.035 41 V CB -0.676 31.158 31.823 0.017 0.000 0.658 41 V HN 0.433 nan 8.190 nan 0.000 0.452 42 Q N 0.402 120.223 119.800 0.034 0.000 2.152 42 Q HA -0.224 4.118 4.340 0.003 0.000 0.206 42 Q C 2.051 178.079 176.000 0.046 0.000 0.985 42 Q CA 1.580 57.408 55.803 0.043 0.000 0.863 42 Q CB -0.290 28.470 28.738 0.036 0.000 0.904 42 Q HN 0.608 nan 8.270 nan 0.000 0.422 43 K N 0.311 120.733 120.400 0.037 0.000 2.404 43 K HA 0.026 4.347 4.320 0.003 0.000 0.194 43 K C 0.172 176.792 176.600 0.033 0.000 1.023 43 K CA -0.043 56.264 56.287 0.033 0.000 1.094 43 K CB 0.172 32.688 32.500 0.027 0.000 0.841 43 K HN 0.095 nan 8.250 nan 0.000 0.523 44 N N 1.177 119.900 118.700 0.037 0.000 2.727 44 N HA -0.195 4.546 4.740 0.003 0.000 0.249 44 N C 0.115 175.643 175.510 0.030 0.000 1.048 44 N CA 0.263 53.334 53.050 0.036 0.000 0.714 44 N CB -1.190 37.321 38.487 0.040 0.000 0.959 44 N HN 0.240 nan 8.380 nan 0.000 0.544 45 L N -1.916 119.326 121.223 0.031 0.000 2.240 45 L HA 0.269 4.611 4.340 0.003 0.000 0.211 45 L C 1.551 178.441 176.870 0.034 0.000 1.106 45 L CA 0.862 55.721 54.840 0.031 0.000 0.793 45 L CB -0.230 41.852 42.059 0.038 0.000 0.927 45 L HN 0.507 nan 8.230 nan 0.000 0.446 46 G N -1.576 107.244 108.800 0.035 0.000 2.316 46 G HA2 0.083 4.045 3.960 0.003 0.000 0.296 46 G HA3 0.083 4.045 3.960 0.003 0.000 0.296 46 G C -1.745 173.175 174.900 0.034 0.000 1.399 46 G CA -0.834 44.288 45.100 0.036 0.000 0.833 46 G HN -0.208 nan 8.290 nan 0.000 0.565 50 V N 5.317 125.250 119.914 0.032 0.000 2.384 50 V HA 0.506 4.627 4.120 0.003 0.000 0.287 50 V C -0.212 175.905 176.094 0.038 0.000 1.020 50 V CA -0.493 61.828 62.300 0.036 0.000 0.850 50 V CB 1.729 33.578 31.823 0.043 0.000 0.987 50 V HN 0.682 nan 8.190 nan 0.000 0.436 51 L N 5.999 127.229 121.223 0.012 0.000 2.282 51 L HA 0.434 4.775 4.340 0.003 0.000 0.287 51 L C -0.496 176.358 176.870 -0.027 0.000 1.075 51 L CA -0.050 54.782 54.840 -0.013 0.000 0.839 51 L CB 0.347 42.373 42.059 -0.055 0.000 1.219 51 L HN 0.593 nan 8.230 nan 0.000 0.434 52 F N 4.022 123.896 119.950 -0.127 0.000 2.421 52 F HA 0.553 5.081 4.527 0.002 0.000 0.337 52 F C -0.124 175.565 175.800 -0.184 0.000 1.105 52 F CA -0.106 57.788 58.000 -0.176 0.000 1.049 52 F CB 0.943 39.841 39.000 -0.170 0.000 1.139 52 F HN 0.390 nan 8.300 nan 0.000 0.479 53 D N 4.286 123.920 120.400 -1.277 0.000 2.622 53 D HA 0.192 4.833 4.640 0.003 0.000 0.255 53 D C 0.508 176.152 176.300 -1.093 0.000 1.246 53 D CA -0.324 53.104 54.000 -0.954 0.000 0.795 53 D CB 1.831 42.352 40.800 -0.465 0.000 1.369 53 D HN 0.639 nan 8.370 nan 0.000 0.425 54 I N -1.065 119.121 120.570 -0.640 0.000 3.226 54 I HA 0.169 4.341 4.170 0.003 0.000 0.277 54 I C 0.438 176.379 176.117 -0.293 0.000 1.243 54 I CA 0.054 61.100 61.300 -0.424 0.000 1.459 54 I CB 0.164 38.026 38.000 -0.229 0.000 1.093 54 I HN -0.075 nan 8.210 nan 0.000 0.453 55 V N 4.660 124.410 119.914 -0.273 0.000 2.521 55 V HA 0.030 4.152 4.120 0.003 0.000 0.286 55 V C 0.623 176.600 176.094 -0.195 0.000 1.034 55 V CA -0.533 61.652 62.300 -0.192 0.000 1.045 55 V CB 0.375 32.102 31.823 -0.161 0.000 0.974 55 V HN 0.430 nan 8.190 nan 0.000 0.480 56 K N 5.308 125.627 120.400 -0.135 0.000 2.401 56 K HA 0.170 4.492 4.320 0.003 0.000 0.278 56 K C 0.638 177.193 176.600 -0.075 0.000 1.018 56 K CA -0.192 56.034 56.287 -0.101 0.000 0.981 56 K CB 0.265 32.731 32.500 -0.057 0.000 0.933 56 K HN 0.650 nan 8.250 nan 0.000 0.477 57 N N 0.674 119.352 118.700 -0.036 0.000 1.910 57 N HA -0.296 4.446 4.740 0.003 0.000 0.214 57 N C 1.106 176.602 175.510 -0.023 0.000 1.113 57 N CA 2.059 55.136 53.050 0.045 0.000 3.595 57 N CB -1.138 37.366 38.487 0.028 0.000 0.733 57 N HN 0.836 nan 8.380 nan 0.000 0.352 58 M N 1.684 121.237 119.600 -0.079 0.000 2.103 58 M HA -0.117 4.364 4.480 0.003 0.000 0.255 58 M C -1.109 175.122 176.300 -0.116 0.000 1.074 58 M CA 2.697 57.944 55.300 -0.088 0.000 1.090 58 M CB -1.770 30.768 32.600 -0.104 0.000 1.325 58 M HN 0.144 nan 8.290 nan 0.000 0.403 59 P HA -0.133 nan 4.420 nan 0.000 0.218 59 P C 1.276 178.471 177.300 -0.174 0.000 1.149 59 P CA 1.504 64.471 63.100 -0.222 0.000 0.817 59 P CB -0.644 30.856 31.700 -0.334 0.000 0.785 60 H N -0.370 118.658 119.070 -0.069 0.000 2.353 60 H HA -0.015 4.542 4.556 0.003 0.000 0.300 60 H C 2.275 177.573 175.328 -0.051 0.000 1.090 60 H CA 1.832 57.848 56.048 -0.053 0.000 1.327 60 H CB -1.131 28.604 29.762 -0.045 0.000 1.383 60 H HN 0.166 nan 8.280 nan 0.000 0.508 61 G N 1.100 109.939 108.800 0.065 0.000 2.404 61 G HA2 -0.220 3.742 3.960 0.003 0.000 0.215 61 G HA3 -0.220 3.742 3.960 0.003 0.000 0.215 61 G C 1.780 176.674 174.900 -0.010 0.000 1.174 61 G CA 0.463 45.577 45.100 0.023 0.000 0.780 61 G HN 0.325 nan 8.290 nan 0.000 0.537 62 K N 0.626 121.008 120.400 -0.030 0.000 2.057 62 K HA 0.024 4.346 4.320 0.003 0.000 0.207 62 K C 2.937 179.506 176.600 -0.051 0.000 1.049 62 K CA 0.975 57.237 56.287 -0.042 0.000 0.931 62 K CB -0.222 32.246 32.500 -0.053 0.000 0.714 62 K HN 0.270 nan 8.250 nan 0.000 0.440 63 A N 1.559 124.353 122.820 -0.044 0.000 1.902 63 A HA -0.164 4.158 4.320 0.003 0.000 0.217 63 A C 2.108 179.632 177.584 -0.099 0.000 1.181 63 A CA 1.142 53.150 52.037 -0.048 0.000 0.623 63 A CB -0.510 18.486 19.000 -0.007 0.000 0.818 63 A HN 0.212 nan 8.150 nan 0.000 0.443 64 L N 0.415 121.582 121.223 -0.095 0.000 1.994 64 L HA -0.169 4.173 4.340 0.003 0.000 0.208 64 L C 2.047 178.649 176.870 -0.446 0.000 1.071 64 L CA 2.816 57.541 54.840 -0.191 0.000 0.745 64 L CB -0.827 41.199 42.059 -0.054 0.000 0.892 64 L HN 0.484 nan 8.230 nan 0.000 0.431 65 D N -1.351 118.920 120.400 -0.215 0.000 2.106 65 D HA -0.213 4.429 4.640 0.003 0.000 0.191 65 D C 1.896 178.076 176.300 -0.199 0.000 0.997 65 D CA 2.066 55.981 54.000 -0.142 0.000 0.834 65 D CB -0.157 40.629 40.800 -0.024 0.000 0.956 65 D HN 0.419 nan 8.370 nan 0.000 0.448 66 T N -0.748 113.715 114.554 -0.151 0.000 2.821 66 T HA -0.138 4.213 4.350 0.003 0.000 0.267 66 T C 2.039 176.663 174.700 -0.127 0.000 1.046 66 T CA 1.703 63.746 62.100 -0.096 0.000 1.139 66 T CB -0.505 68.329 68.868 -0.057 0.000 0.871 66 T HN 0.325 nan 8.240 nan 0.000 0.454 67 S N 1.666 117.235 115.700 -0.219 0.000 2.400 67 S HA -0.240 4.231 4.470 0.003 0.000 0.232 67 S C 1.667 176.205 174.600 -0.103 0.000 1.025 67 S CA 1.401 59.499 58.200 -0.168 0.000 0.993 67 S CB -0.866 62.226 63.200 -0.180 0.000 0.808 67 S HN 0.737 nan 8.310 nan 0.000 0.478 68 H N 1.627 120.695 119.070 -0.005 0.000 2.491 68 H HA -0.005 4.553 4.556 0.003 0.000 0.290 68 H C 2.588 177.903 175.328 -0.022 0.000 1.050 68 H CA 1.309 57.349 56.048 -0.014 0.000 1.309 68 H CB -0.359 29.395 29.762 -0.013 0.000 1.392 68 H HN 0.739 nan 8.280 nan 0.000 0.554 69 T N -1.337 113.257 114.554 0.066 0.000 3.051 69 T HA -0.117 4.235 4.350 0.003 0.000 0.269 69 T C 1.739 176.441 174.700 0.004 0.000 1.127 69 T CA 0.695 62.812 62.100 0.028 0.000 1.107 69 T CB -0.120 68.758 68.868 0.017 0.000 0.898 69 T HN 0.355 nan 8.240 nan 0.000 0.517 70 N N 1.199 119.905 118.700 0.009 0.000 2.192 70 N HA -0.093 4.649 4.740 0.003 0.000 0.188 70 N C 1.819 177.306 175.510 -0.037 0.000 1.013 70 N CA 1.327 54.377 53.050 0.000 0.000 0.863 70 N CB -0.319 38.175 38.487 0.012 0.000 0.990 70 N HN 0.355 nan 8.380 nan 0.000 0.430 71 V N 1.402 121.289 119.914 -0.045 0.000 2.270 71 V HA -0.164 3.958 4.120 0.003 0.000 0.245 71 V C 1.666 177.620 176.094 -0.233 0.000 1.043 71 V CA 1.237 63.471 62.300 -0.111 0.000 1.014 71 V CB -0.366 31.415 31.823 -0.071 0.000 0.645 71 V HN 0.200 nan 8.190 nan 0.000 0.447 72 M N -0.093 119.407 119.600 -0.168 0.000 2.834 72 M HA -0.002 4.479 4.480 0.003 0.000 0.208 72 M C -0.316 175.831 176.300 -0.254 0.000 1.062 72 M CA 1.237 56.413 55.300 -0.206 0.000 1.049 72 M CB -1.023 31.530 32.600 -0.078 0.000 1.768 72 M HN 0.482 nan 8.290 nan 0.000 0.506 73 Y N -3.381 116.929 120.300 0.016 0.000 3.212 73 Y HA 0.259 4.811 4.550 0.002 0.000 0.236 73 Y C 0.326 176.234 175.900 0.013 0.000 0.985 73 Y CA -0.721 57.387 58.100 0.014 0.000 1.205 73 Y CB -0.288 38.178 38.460 0.011 0.000 1.268 73 Y HN -0.071 nan 8.280 nan 0.000 0.679 74 S N 0.789 116.550 115.700 0.102 0.000 2.739 74 S HA 0.498 4.970 4.470 0.003 0.000 0.306 74 S C -0.394 174.235 174.600 0.049 0.000 1.115 74 S CA -0.742 57.504 58.200 0.075 0.000 0.985 74 S CB 1.471 64.706 63.200 0.059 0.000 1.133 74 S HN 0.339 nan 8.310 nan 0.000 0.541 75 N N 0.651 119.376 118.700 0.041 0.000 2.711 75 N HA 0.307 5.048 4.740 0.003 0.000 0.263 75 N C -1.894 173.632 175.510 0.027 0.000 1.667 75 N CA -0.163 52.906 53.050 0.031 0.000 0.785 75 N CB 0.089 38.595 38.487 0.031 0.000 1.231 75 N HN 0.454 nan 8.380 nan 0.000 0.503 76 C N 1.774 121.089 119.300 0.024 0.000 2.322 76 C HA 0.476 4.937 4.460 0.003 0.000 0.324 76 C C 0.396 175.396 174.990 0.016 0.000 1.284 76 C CA -0.981 58.049 59.018 0.022 0.000 1.606 76 C CB 0.497 28.251 27.740 0.023 0.000 2.251 76 C HN 0.411 nan 8.230 nan 0.000 0.502 77 K N 1.736 122.146 120.400 0.017 0.000 2.326 77 K HA 0.479 4.800 4.320 0.003 0.000 0.275 77 K C -0.764 175.841 176.600 0.009 0.000 1.018 77 K CA -0.042 56.253 56.287 0.013 0.000 0.962 77 K CB 0.661 33.171 32.500 0.017 0.000 0.953 77 K HN 0.469 nan 8.250 nan 0.000 0.475 78 V N 2.393 122.307 119.914 -0.000 0.000 2.447 78 V HA 0.219 4.340 4.120 0.003 0.000 0.292 78 V C -0.564 175.532 176.094 0.003 0.000 1.021 78 V CA -0.771 61.526 62.300 -0.004 0.000 0.850 78 V CB 1.276 33.084 31.823 -0.025 0.000 1.005 78 V HN 0.930 nan 8.190 nan 0.000 0.426 79 S N 2.969 118.682 115.700 0.022 0.000 2.568 79 S HA 0.923 5.394 4.470 0.003 0.000 0.293 79 S C -0.014 174.614 174.600 0.047 0.000 1.089 79 S CA -0.400 57.832 58.200 0.054 0.000 0.945 79 S CB 2.135 65.375 63.200 0.066 0.000 1.077 79 S HN 1.007 nan 8.310 nan 0.000 0.485 80 G N -0.042 108.814 108.800 0.095 0.000 2.462 80 G HA2 0.648 4.609 3.960 0.003 0.000 0.319 80 G HA3 0.648 4.609 3.960 0.003 0.000 0.319 80 G C -0.533 174.262 174.900 -0.175 0.000 1.171 80 G CA -0.507 44.512 45.100 -0.135 0.000 0.920 80 G HN 1.050 nan 8.290 nan 0.000 0.499 84 T N -0.022 114.659 114.554 0.212 0.000 2.847 84 T HA 0.213 4.565 4.350 0.003 0.000 0.291 84 T C 0.277 174.981 174.700 0.007 0.000 0.998 84 T CA -0.362 61.815 62.100 0.128 0.000 0.967 84 T CB 1.033 69.945 68.868 0.073 0.000 0.954 84 T HN 0.054 nan 8.240 nan 0.000 0.441 85 Y N 1.839 122.044 120.300 -0.160 0.000 2.256 85 Y HA -0.145 4.406 4.550 0.002 0.000 0.288 85 Y C 1.944 177.591 175.900 -0.423 0.000 1.155 85 Y CA 1.418 59.137 58.100 -0.636 0.000 1.203 85 Y CB -0.276 37.553 38.460 -1.052 0.000 0.980 85 Y HN 0.631 nan 8.280 nan 0.000 0.530 86 D N -0.518 119.846 120.400 -0.060 0.000 2.351 86 D HA -0.142 4.499 4.640 0.003 0.000 0.216 86 D C 1.272 177.552 176.300 -0.033 0.000 0.968 86 D CA 1.129 55.116 54.000 -0.021 0.000 0.899 86 D CB -0.277 40.533 40.800 0.017 0.000 0.907 86 D HN 0.317 nan 8.370 nan 0.000 0.514 87 D N -0.126 120.241 120.400 -0.056 0.000 2.378 87 D HA -0.047 4.594 4.640 0.003 0.000 0.222 87 D C 1.818 178.084 176.300 -0.056 0.000 0.980 87 D CA 0.174 54.154 54.000 -0.034 0.000 0.907 87 D CB -0.001 40.799 40.800 -0.001 0.000 0.899 87 D HN 0.313 nan 8.370 nan 0.000 0.527 88 L N 0.592 121.756 121.223 -0.098 0.000 2.362 88 L HA -0.031 4.311 4.340 0.003 0.000 0.219 88 L C 1.175 178.032 176.870 -0.021 0.000 1.134 88 L CA -0.060 54.738 54.840 -0.070 0.000 0.807 88 L CB -0.290 41.721 42.059 -0.079 0.000 0.927 88 L HN -0.092 nan 8.230 nan 0.000 0.447 89 A N 0.010 122.824 122.820 -0.010 0.000 2.567 89 A HA 0.328 4.650 4.320 0.003 0.000 0.240 89 A C 1.477 179.069 177.584 0.013 0.000 1.053 89 A CA 0.652 52.693 52.037 0.007 0.000 0.755 89 A CB -0.340 18.666 19.000 0.010 0.000 0.978 89 A HN 0.582 nan 8.150 nan 0.000 0.507 90 G N 0.843 109.655 108.800 0.020 0.000 2.179 90 G HA2 0.118 4.079 3.960 0.003 0.000 0.260 90 G HA3 0.118 4.079 3.960 0.003 0.000 0.260 90 G C 0.651 175.572 174.900 0.035 0.000 0.977 90 G CA 0.545 45.661 45.100 0.028 0.000 0.641 90 G HN 2.300 nan 8.290 nan 0.000 0.533 91 A N 0.171 123.009 122.820 0.031 0.000 2.511 91 A HA 0.489 4.811 4.320 0.003 0.000 0.242 91 A C 1.195 178.818 177.584 0.066 0.000 1.069 91 A CA 1.019 53.081 52.037 0.041 0.000 0.763 91 A CB 0.272 19.287 19.000 0.025 0.000 1.001 91 A HN 0.273 nan 8.150 nan 0.000 0.498 92 D N 0.789 121.242 120.400 0.089 0.000 2.262 92 D HA 0.117 4.758 4.640 0.003 0.000 0.212 92 D C -0.004 176.399 176.300 0.172 0.000 0.964 92 D CA 1.199 55.283 54.000 0.141 0.000 0.875 92 D CB 0.398 41.290 40.800 0.155 0.000 0.996 92 D HN 0.275 nan 8.370 nan 0.000 0.497 93 V N 1.359 121.355 119.914 0.136 0.000 2.709 93 V HA 0.349 4.470 4.120 0.003 0.000 0.308 93 V C -0.354 175.778 176.094 0.064 0.000 1.062 93 V CA -0.795 61.580 62.300 0.124 0.000 0.901 93 V CB 2.913 34.839 31.823 0.172 0.000 1.003 93 V HN -0.252 nan 8.190 nan 0.000 0.425 94 V N 5.675 125.600 119.914 0.019 0.000 2.487 94 V HA 0.564 4.685 4.120 0.003 0.000 0.298 94 V C -0.504 175.579 176.094 -0.019 0.000 1.028 94 V CA -0.394 61.905 62.300 -0.002 0.000 0.860 94 V CB 1.884 33.694 31.823 -0.022 0.000 0.991 94 V HN 0.705 nan 8.190 nan 0.000 0.427 95 I N 4.904 125.477 120.570 0.004 0.000 2.382 95 I HA 0.438 4.609 4.170 0.003 0.000 0.286 95 I C -0.605 175.518 176.117 0.010 0.000 1.002 95 I CA -0.793 60.508 61.300 0.001 0.000 1.135 95 I CB 2.027 40.040 38.000 0.022 0.000 1.288 95 I HN 0.273 nan 8.210 nan 0.000 0.448 96 V N 5.224 125.136 119.914 -0.005 0.000 2.318 96 V HA 0.185 4.307 4.120 0.003 0.000 0.271 96 V C 0.977 177.079 176.094 0.013 0.000 1.030 96 V CA -0.214 62.093 62.300 0.013 0.000 0.844 96 V CB 0.957 32.779 31.823 -0.001 0.000 1.015 96 V HN 0.918 nan 8.190 nan 0.000 0.460 97 T N 0.894 115.465 114.554 0.028 0.000 3.044 97 T HA 0.368 4.720 4.350 0.003 0.000 0.260 97 T C 0.779 175.498 174.700 0.032 0.000 1.019 97 T CA 0.396 62.512 62.100 0.027 0.000 0.921 97 T CB 0.417 69.300 68.868 0.026 0.000 1.053 97 T HN 0.701 nan 8.240 nan 0.000 0.533 98 A N 0.711 123.557 122.820 0.042 0.000 2.546 98 A HA 0.635 4.957 4.320 0.003 0.000 0.243 98 A C 1.036 178.639 177.584 0.032 0.000 1.063 98 A CA 0.519 52.581 52.037 0.041 0.000 0.757 98 A CB -0.767 18.282 19.000 0.081 0.000 0.991 98 A HN 1.402 nan 8.150 nan 0.000 0.503 99 G N 0.594 109.406 108.800 0.019 0.000 2.362 99 G HA2 0.313 4.274 3.960 0.003 0.000 0.288 99 G HA3 0.313 4.274 3.960 0.003 0.000 0.288 99 G C -0.576 174.370 174.900 0.076 0.000 1.305 99 G CA -0.880 44.235 45.100 0.025 0.000 0.910 99 G HN 0.705 nan 8.290 nan 0.000 0.518 100 F N -0.092 119.858 119.950 0.001 0.000 2.450 100 F HA 0.466 4.995 4.527 0.004 0.000 0.339 100 F C 1.859 177.673 175.800 0.023 0.000 1.146 100 F CA 0.703 58.706 58.000 0.006 0.000 1.267 100 F CB 1.969 40.967 39.000 -0.003 0.000 1.178 100 F HN 0.517 nan 8.300 nan 0.000 0.585 101 T N 1.439 116.162 114.554 0.282 0.000 2.971 101 T HA 0.154 4.505 4.350 0.003 0.000 0.252 101 T C -0.181 174.615 174.700 0.160 0.000 1.022 101 T CA 0.120 62.335 62.100 0.192 0.000 0.980 101 T CB -0.042 68.937 68.868 0.185 0.000 1.044 101 T HN 0.718 nan 8.240 nan 0.000 0.501 102 K N -0.761 119.627 120.400 -0.020 0.000 2.315 102 K HA 0.613 4.934 4.320 0.003 0.000 0.264 102 K C 0.001 176.290 176.600 -0.518 0.000 0.928 102 K CA -0.716 55.508 56.287 -0.105 0.000 0.768 102 K CB 0.355 32.918 32.500 0.105 0.000 1.477 102 K HN -0.163 nan 8.250 nan 0.000 0.363 106 E N 1.174 121.428 120.200 0.089 0.000 2.698 106 E HA 0.146 4.497 4.350 0.003 0.000 0.242 106 E C -1.229 175.452 176.600 0.136 0.000 1.243 106 E CA -0.768 55.685 56.400 0.088 0.000 1.483 106 E CB -0.061 29.664 29.700 0.042 0.000 1.495 106 E HN 0.309 nan 8.360 nan 0.000 0.440 107 W N 3.089 124.366 121.300 -0.039 0.000 2.367 107 W HA 0.335 4.996 4.660 0.001 0.000 0.329 107 W C -0.751 175.741 176.519 -0.045 0.000 1.066 107 W CA -0.098 57.219 57.345 -0.047 0.000 1.435 107 W CB 0.302 29.738 29.460 -0.039 0.000 1.296 107 W HN 0.183 nan 8.180 nan 0.000 0.401 108 N N 2.938 121.460 118.700 -0.296 0.000 3.664 108 N HA 0.485 5.226 4.740 0.003 0.000 0.334 108 N C -1.343 173.969 175.510 -0.331 0.000 1.536 108 N CA -0.824 52.032 53.050 -0.323 0.000 0.649 108 N CB 0.900 39.297 38.487 -0.150 0.000 3.017 108 N HN 0.195 nan 8.380 nan 0.000 0.574 109 R N 0.315 120.686 120.500 -0.215 0.000 2.797 109 R HA 0.422 4.763 4.340 0.003 0.000 0.274 109 R C -0.980 175.254 176.300 -0.111 0.000 1.652 109 R CA -0.200 55.795 56.100 -0.176 0.000 1.175 109 R CB 0.856 31.049 30.300 -0.179 0.000 1.283 109 R HN 0.411 nan 8.270 nan 0.000 0.513 110 D N -0.031 120.315 120.400 -0.090 0.000 2.971 110 D HA -0.050 4.592 4.640 0.003 0.000 0.221 110 D C 0.541 176.815 176.300 -0.043 0.000 1.406 110 D CA 0.561 54.525 54.000 -0.059 0.000 1.328 110 D CB 0.312 41.081 40.800 -0.051 0.000 1.369 110 D HN 0.415 nan 8.370 nan 0.000 0.364 111 D N 1.045 121.422 120.400 -0.039 0.000 2.355 111 D HA 0.012 4.654 4.640 0.003 0.000 0.206 111 D C 2.038 178.349 176.300 0.019 0.000 1.010 111 D CA 0.278 54.270 54.000 -0.012 0.000 0.875 111 D CB -0.672 40.122 40.800 -0.011 0.000 0.966 111 D HN 0.184 nan 8.370 nan 0.000 0.512 112 L N -0.016 121.226 121.223 0.033 0.000 2.447 112 L HA -0.048 4.294 4.340 0.003 0.000 0.225 112 L C 2.055 178.973 176.870 0.081 0.000 1.148 112 L CA 0.525 55.445 54.840 0.133 0.000 0.808 112 L CB -0.891 41.333 42.059 0.275 0.000 0.928 112 L HN 0.019 nan 8.230 nan 0.000 0.448 113 L N 0.330 121.568 121.223 0.024 0.000 1.990 113 L HA -0.177 4.165 4.340 0.003 0.000 0.213 113 L C 0.164 177.038 176.870 0.007 0.000 1.072 113 L CA 1.786 56.629 54.840 0.005 0.000 0.755 113 L CB -1.915 40.136 42.059 -0.012 0.000 0.889 113 L HN 0.300 nan 8.230 nan 0.000 0.432 114 P HA -0.131 nan 4.420 nan 0.000 0.219 114 P C 1.887 179.183 177.300 -0.005 0.000 1.150 114 P CA 1.238 64.337 63.100 -0.001 0.000 0.814 114 P CB 0.080 31.781 31.700 0.002 0.000 0.787 115 L N -0.909 120.323 121.223 0.014 0.000 2.056 115 L HA -0.112 4.229 4.340 0.003 0.000 0.207 115 L C 2.089 178.947 176.870 -0.020 0.000 1.078 115 L CA 1.330 56.166 54.840 -0.008 0.000 0.749 115 L CB -0.934 41.128 42.059 0.004 0.000 0.901 115 L HN -0.016 nan 8.230 nan 0.000 0.433 116 N N 0.048 118.755 118.700 0.011 0.000 2.331 116 N HA -0.178 4.564 4.740 0.003 0.000 0.180 116 N C 1.568 177.065 175.510 -0.021 0.000 1.019 116 N CA 0.960 54.012 53.050 0.003 0.000 0.881 116 N CB -0.451 38.054 38.487 0.030 0.000 0.972 116 N HN 0.428 nan 8.380 nan 0.000 0.435 117 N N 1.120 119.804 118.700 -0.027 0.000 2.120 117 N HA -0.138 4.604 4.740 0.003 0.000 0.188 117 N C 1.317 176.775 175.510 -0.087 0.000 1.024 117 N CA 0.865 53.886 53.050 -0.050 0.000 0.852 117 N CB 0.194 38.658 38.487 -0.039 0.000 1.003 117 N HN 0.015 nan 8.380 nan 0.000 0.424 118 K N 1.032 121.386 120.400 -0.076 0.000 2.057 118 K HA -0.087 4.234 4.320 0.003 0.000 0.207 118 K C 2.121 178.670 176.600 -0.086 0.000 1.049 118 K CA 0.717 56.948 56.287 -0.094 0.000 0.931 118 K CB -0.412 32.047 32.500 -0.068 0.000 0.714 118 K HN 0.389 nan 8.250 nan 0.000 0.440 119 I N 0.872 121.411 120.570 -0.051 0.000 2.179 119 I HA -0.291 3.881 4.170 0.003 0.000 0.242 119 I C 2.371 178.474 176.117 -0.024 0.000 1.088 119 I CA 1.020 62.311 61.300 -0.014 0.000 1.357 119 I CB -0.265 37.735 38.000 -0.000 0.000 1.051 119 I HN 0.087 nan 8.210 nan 0.000 0.409 120 M N 0.143 119.714 119.600 -0.048 0.000 2.117 120 M HA -0.179 4.303 4.480 0.003 0.000 0.262 120 M C 2.447 178.680 176.300 -0.112 0.000 1.065 120 M CA 1.893 57.159 55.300 -0.056 0.000 1.114 120 M CB -1.005 31.564 32.600 -0.051 0.000 1.361 120 M HN 0.225 nan 8.290 nan 0.000 0.408 121 I N -0.169 120.268 120.570 -0.220 0.000 2.179 121 I HA -0.308 3.863 4.170 0.003 0.000 0.242 121 I C 2.530 178.490 176.117 -0.262 0.000 1.088 121 I CA 1.442 62.497 61.300 -0.408 0.000 1.357 121 I CB -0.419 37.246 38.000 -0.559 0.000 1.051 121 I HN 0.395 nan 8.210 nan 0.000 0.409 122 E N 1.409 121.493 120.200 -0.194 0.000 2.058 122 E HA -0.233 4.118 4.350 0.003 0.000 0.194 122 E C 2.292 178.770 176.600 -0.205 0.000 0.997 122 E CA 1.483 57.760 56.400 -0.205 0.000 0.801 122 E CB -0.042 29.598 29.700 -0.101 0.000 0.746 122 E HN 0.440 nan 8.360 nan 0.000 0.450 123 I N 0.519 121.048 120.570 -0.070 0.000 2.286 123 I HA -0.168 4.004 4.170 0.003 0.000 0.248 123 I C 2.517 178.608 176.117 -0.044 0.000 1.115 123 I CA 1.033 62.335 61.300 0.003 0.000 1.392 123 I CB -0.537 37.508 38.000 0.076 0.000 1.065 123 I HN 0.261 nan 8.210 nan 0.000 0.418 124 G N 0.687 109.449 108.800 -0.063 0.000 2.446 124 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 124 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 124 G C 1.739 176.591 174.900 -0.081 0.000 1.168 124 G CA 0.894 45.972 45.100 -0.037 0.000 0.771 124 G HN 0.496 nan 8.290 nan 0.000 0.551 125 G N -0.167 108.527 108.800 -0.177 0.000 2.442 125 G HA2 -0.185 3.776 3.960 0.003 0.000 0.219 125 G HA3 -0.185 3.776 3.960 0.003 0.000 0.219 125 G C 1.547 176.279 174.900 -0.281 0.000 1.141 125 G CA 1.201 46.149 45.100 -0.253 0.000 0.763 125 G HN 0.613 nan 8.290 nan 0.000 0.554 126 H N -0.276 118.680 119.070 -0.190 0.000 2.395 126 H HA 0.161 4.719 4.556 0.002 0.000 0.299 126 H C 2.556 177.820 175.328 -0.106 0.000 1.070 126 H CA 0.756 56.693 56.048 -0.184 0.000 1.356 126 H CB 0.097 29.672 29.762 -0.312 0.000 1.401 126 H HN 0.302 nan 8.280 nan 0.000 0.524 127 I N 0.660 121.240 120.570 0.016 0.000 2.179 127 I HA -0.260 3.912 4.170 0.003 0.000 0.242 127 I C 2.466 178.578 176.117 -0.007 0.000 1.088 127 I CA 1.269 62.570 61.300 0.002 0.000 1.357 127 I CB -0.155 37.839 38.000 -0.009 0.000 1.051 127 I HN 0.184 nan 8.210 nan 0.000 0.409 128 K N 1.355 121.740 120.400 -0.026 0.000 2.063 128 K HA -0.260 4.061 4.320 0.003 0.000 0.208 128 K C 2.229 178.817 176.600 -0.020 0.000 1.048 128 K CA 1.652 57.923 56.287 -0.026 0.000 0.928 128 K CB -0.017 32.458 32.500 -0.043 0.000 0.713 128 K HN 0.133 nan 8.250 nan 0.000 0.442 129 K N -0.099 120.287 120.400 -0.024 0.000 2.031 129 K HA -0.072 4.250 4.320 0.003 0.000 0.205 129 K C 1.533 178.137 176.600 0.008 0.000 1.049 129 K CA 1.425 57.706 56.287 -0.011 0.000 0.939 129 K CB 0.097 32.590 32.500 -0.011 0.000 0.717 129 K HN 0.181 nan 8.250 nan 0.000 0.438 130 N N -0.347 118.363 118.700 0.017 0.000 2.415 130 N HA 0.030 4.771 4.740 0.003 0.000 0.174 130 N C 0.099 175.619 175.510 0.016 0.000 1.048 130 N CA 0.745 53.806 53.050 0.019 0.000 0.895 130 N CB 0.639 39.139 38.487 0.022 0.000 1.036 130 N HN 0.327 nan 8.380 nan 0.000 0.449 131 C N -1.084 118.224 119.300 0.014 0.000 2.891 131 C HA 0.399 4.860 4.460 0.003 0.000 0.342 131 C C 0.741 175.744 174.990 0.021 0.000 1.126 131 C CA -1.400 57.630 59.018 0.020 0.000 1.322 131 C CB 0.127 27.878 27.740 0.019 0.000 1.763 131 C HN 0.386 nan 8.230 nan 0.000 0.491 132 N N 0.606 119.335 118.700 0.048 0.000 2.231 132 N HA -0.265 4.476 4.740 0.003 0.000 0.232 132 N C 0.733 176.299 175.510 0.094 0.000 1.357 132 N CA 1.192 54.285 53.050 0.071 0.000 0.795 132 N CB -0.316 38.213 38.487 0.070 0.000 1.266 132 N HN 1.139 nan 8.380 nan 0.000 0.616 133 A N 0.230 123.093 122.820 0.071 0.000 2.366 133 A HA 0.392 4.713 4.320 0.003 0.000 0.249 133 A C -0.070 177.555 177.584 0.067 0.000 1.084 133 A CA -0.278 51.807 52.037 0.080 0.000 0.794 133 A CB 0.236 19.262 19.000 0.043 0.000 1.034 133 A HN 0.243 nan 8.150 nan 0.000 0.491 134 F N 2.404 122.267 119.950 -0.145 0.000 2.411 134 F HA 0.528 5.057 4.527 0.003 0.000 0.350 134 F C -0.407 175.269 175.800 -0.207 0.000 1.114 134 F CA -1.062 56.745 58.000 -0.323 0.000 1.135 134 F CB 0.652 39.075 39.000 -0.961 0.000 1.120 134 F HN 0.295 nan 8.300 nan 0.000 0.495 135 I N 7.934 128.061 120.570 -0.738 0.000 2.404 135 I HA 0.364 4.535 4.170 0.003 0.000 0.293 135 I C -0.346 175.432 176.117 -0.566 0.000 0.992 135 I CA -0.745 60.276 61.300 -0.465 0.000 1.149 135 I CB 1.417 39.256 38.000 -0.267 0.000 1.315 135 I HN 0.507 nan 8.210 nan 0.000 0.446 136 I N 6.042 126.434 120.570 -0.297 0.000 2.389 136 I HA 0.398 4.570 4.170 0.003 0.000 0.288 136 I C -0.325 175.722 176.117 -0.116 0.000 0.999 136 I CA -0.805 60.380 61.300 -0.191 0.000 1.129 136 I CB 2.157 40.114 38.000 -0.071 0.000 1.288 136 I HN 0.159 nan 8.210 nan 0.000 0.444 137 V N 7.138 126.985 119.914 -0.111 0.000 2.472 137 V HA 0.304 4.426 4.120 0.003 0.000 0.290 137 V C 0.537 176.590 176.094 -0.067 0.000 1.037 137 V CA -0.293 61.956 62.300 -0.085 0.000 0.908 137 V CB 1.915 33.672 31.823 -0.111 0.000 0.985 137 V HN 0.630 nan 8.190 nan 0.000 0.454 138 V N 1.503 121.390 119.914 -0.046 0.000 3.371 138 V HA 0.045 4.167 4.120 0.003 0.000 0.246 138 V C 1.003 177.084 176.094 -0.021 0.000 1.303 138 V CA 0.351 62.627 62.300 -0.040 0.000 1.156 138 V CB 0.525 32.336 31.823 -0.019 0.000 0.929 138 V HN 0.916 nan 8.190 nan 0.000 0.459 139 T N 3.109 117.657 114.554 -0.009 0.000 2.891 139 T HA -0.003 4.348 4.350 0.003 0.000 0.296 139 T C 0.184 174.885 174.700 0.001 0.000 1.025 139 T CA 0.620 62.725 62.100 0.008 0.000 1.149 139 T CB -0.109 68.762 68.868 0.005 0.000 1.007 139 T HN 0.225 nan 8.240 nan 0.000 0.528 140 N N 3.825 122.534 118.700 0.016 0.000 2.515 140 N HA 0.307 5.049 4.740 0.003 0.000 0.279 140 N C -2.389 173.107 175.510 -0.023 0.000 1.164 140 N CA -1.825 51.226 53.050 0.001 0.000 0.982 140 N CB 0.881 39.367 38.487 -0.002 0.000 1.170 140 N HN 0.352 nan 8.380 nan 0.000 0.474 141 P HA 0.026 nan 4.420 nan 0.000 0.281 141 P C 1.002 178.289 177.300 -0.022 0.000 1.286 141 P CA -0.164 62.914 63.100 -0.035 0.000 0.772 141 P CB 1.020 32.682 31.700 -0.063 0.000 0.862 142 V N 3.711 123.630 119.914 0.008 0.000 2.392 142 V HA -0.216 3.905 4.120 0.003 0.000 0.249 142 V C 1.555 177.620 176.094 -0.048 0.000 1.059 142 V CA 2.089 64.374 62.300 -0.025 0.000 1.051 142 V CB -0.680 31.124 31.823 -0.032 0.000 0.658 142 V HN 0.457 nan 8.190 nan 0.000 0.455 143 D N -0.557 119.830 120.400 -0.022 0.000 2.219 143 D HA -0.096 4.545 4.640 0.003 0.000 0.205 143 D C 2.095 178.360 176.300 -0.057 0.000 0.970 143 D CA 1.446 55.433 54.000 -0.021 0.000 0.851 143 D CB 0.183 40.980 40.800 -0.005 0.000 0.943 143 D HN 0.482 nan 8.370 nan 0.000 0.488 144 V N 1.340 121.217 119.914 -0.062 0.000 2.331 144 V HA -0.170 3.951 4.120 0.003 0.000 0.242 144 V C 2.509 178.540 176.094 -0.105 0.000 1.034 144 V CA 0.953 63.213 62.300 -0.067 0.000 1.027 144 V CB -0.245 31.550 31.823 -0.047 0.000 0.667 144 V HN 0.135 nan 8.190 nan 0.000 0.457 145 M N -0.328 119.215 119.600 -0.096 0.000 2.159 145 M HA -0.115 4.366 4.480 0.003 0.000 0.263 145 M C 2.375 178.575 176.300 -0.166 0.000 1.063 145 M CA 1.464 56.705 55.300 -0.098 0.000 1.110 145 M CB -1.244 31.316 32.600 -0.065 0.000 1.374 145 M HN 0.340 nan 8.290 nan 0.000 0.411 146 V N 0.357 120.123 119.914 -0.246 0.000 2.343 146 V HA -0.296 3.826 4.120 0.003 0.000 0.247 146 V C 2.368 178.063 176.094 -0.665 0.000 1.051 146 V CA 2.285 64.344 62.300 -0.402 0.000 1.036 146 V CB -0.416 31.160 31.823 -0.412 0.000 0.654 146 V HN 0.589 nan 8.190 nan 0.000 0.451 147 Q N -0.788 118.557 119.800 -0.758 0.000 2.079 147 Q HA -0.147 4.195 4.340 0.003 0.000 0.200 147 Q C 2.208 178.094 176.000 -0.191 0.000 0.974 147 Q CA 1.978 57.392 55.803 -0.647 0.000 0.840 147 Q CB -0.164 28.414 28.738 -0.266 0.000 0.898 147 Q HN 0.700 nan 8.270 nan 0.000 0.430 148 L N 0.187 121.337 121.223 -0.122 0.000 2.046 148 L HA -0.210 4.131 4.340 0.003 0.000 0.208 148 L C 2.425 179.328 176.870 0.055 0.000 1.077 148 L CA 0.651 55.499 54.840 0.014 0.000 0.747 148 L CB -0.488 41.582 42.059 0.019 0.000 0.896 148 L HN 0.330 nan 8.230 nan 0.000 0.432 149 L N -0.726 120.477 121.223 -0.033 0.000 2.093 149 L HA -0.241 4.101 4.340 0.003 0.000 0.208 149 L C 2.610 179.486 176.870 0.010 0.000 1.085 149 L CA 1.725 56.559 54.840 -0.010 0.000 0.755 149 L CB -0.845 41.181 42.059 -0.056 0.000 0.904 149 L HN 0.292 nan 8.230 nan 0.000 0.435 150 H N -0.850 118.138 119.070 -0.137 0.000 2.319 150 H HA -0.209 4.349 4.556 0.002 0.000 0.299 150 H C 1.981 177.281 175.328 -0.047 0.000 1.092 150 H CA 2.122 58.130 56.048 -0.067 0.000 1.302 150 H CB 0.259 30.011 29.762 -0.017 0.000 1.373 150 H HN 0.518 nan 8.280 nan 0.000 0.497 151 Q N -0.670 119.003 119.800 -0.212 0.000 2.079 151 Q HA -0.128 4.213 4.340 0.003 0.000 0.200 151 Q C 2.103 177.862 176.000 -0.402 0.000 0.974 151 Q CA 1.101 56.679 55.803 -0.374 0.000 0.840 151 Q CB 0.058 28.600 28.738 -0.327 0.000 0.898 151 Q HN 0.676 nan 8.270 nan 0.000 0.430 152 H N -0.826 118.173 119.070 -0.119 0.000 2.544 152 H HA 0.065 4.622 4.556 0.002 0.000 0.269 152 H C 2.263 177.529 175.328 -0.103 0.000 0.970 152 H CA 1.361 57.345 56.048 -0.106 0.000 1.219 152 H CB 0.436 30.140 29.762 -0.097 0.000 1.421 152 H HN 0.273 nan 8.280 nan 0.000 0.555 153 S N -0.797 114.898 115.700 -0.008 0.000 2.458 153 S HA 0.102 4.574 4.470 0.003 0.000 0.223 153 S C 1.905 176.479 174.600 -0.043 0.000 1.019 153 S CA 0.677 58.864 58.200 -0.021 0.000 0.937 153 S CB 0.214 63.409 63.200 -0.008 0.000 0.788 153 S HN 0.489 nan 8.310 nan 0.000 0.511 154 G N 1.252 109.998 108.800 -0.090 0.000 2.162 154 G HA2 -0.274 3.687 3.960 0.003 0.000 0.260 154 G HA3 -0.274 3.687 3.960 0.003 0.000 0.260 154 G C 0.261 175.142 174.900 -0.031 0.000 0.976 154 G CA 0.358 45.400 45.100 -0.096 0.000 0.655 154 G HN 1.595 nan 8.290 nan 0.000 0.533 155 V N -1.960 117.970 119.914 0.028 0.000 3.051 155 V HA 0.691 4.813 4.120 0.003 0.000 0.306 155 V C -1.138 175.058 176.094 0.169 0.000 1.083 155 V CA -1.868 60.483 62.300 0.085 0.000 1.104 155 V CB 0.678 32.546 31.823 0.075 0.000 1.027 155 V HN 0.096 nan 8.190 nan 0.000 0.483 156 P HA 0.179 nan 4.420 nan 0.000 0.269 156 P C 0.568 177.963 177.300 0.159 0.000 1.215 156 P CA -0.371 62.823 63.100 0.157 0.000 0.780 156 P CB 0.350 32.112 31.700 0.105 0.000 0.898 157 K N 2.257 122.729 120.400 0.121 0.000 2.209 157 K HA -0.170 4.152 4.320 0.003 0.000 0.204 157 K C 0.908 177.481 176.600 -0.045 0.000 1.048 157 K CA 1.576 57.819 56.287 -0.074 0.000 0.940 157 K CB -0.604 31.831 32.500 -0.108 0.000 0.729 157 K HN 0.393 nan 8.250 nan 0.000 0.451 158 N N 0.871 119.593 118.700 0.037 0.000 2.461 158 N HA -0.057 4.685 4.740 0.003 0.000 0.188 158 N C 0.448 176.064 175.510 0.178 0.000 1.134 158 N CA 0.331 53.434 53.050 0.088 0.000 0.878 158 N CB 0.315 38.859 38.487 0.095 0.000 0.972 158 N HN 0.123 nan 8.380 nan 0.000 0.456 159 K N 0.506 120.975 120.400 0.114 0.000 2.414 159 K HA 0.335 4.656 4.320 0.003 0.000 0.204 159 K C -0.260 176.179 176.600 -0.269 0.000 1.026 159 K CA -0.196 56.148 56.287 0.095 0.000 1.108 159 K CB 1.143 33.711 32.500 0.114 0.000 0.855 159 K HN 0.278 nan 8.250 nan 0.000 0.517 160 I N 1.085 121.520 120.570 -0.225 0.000 2.644 160 I HA 0.407 4.578 4.170 0.003 0.000 0.291 160 I C -1.495 174.545 176.117 -0.128 0.000 1.180 160 I CA -1.092 60.033 61.300 -0.291 0.000 1.040 160 I CB 1.466 39.406 38.000 -0.100 0.000 1.255 160 I HN -0.013 nan 8.210 nan 0.000 0.422 161 I N 3.645 124.095 120.570 -0.199 0.000 3.074 161 I HA 0.902 5.073 4.170 0.003 0.000 0.310 161 I C -0.577 175.517 176.117 -0.039 0.000 1.153 161 I CA -0.906 60.386 61.300 -0.013 0.000 0.993 161 I CB 2.140 40.153 38.000 0.023 0.000 1.237 161 I HN 0.563 nan 8.210 nan 0.000 0.443 162 G N 2.599 111.413 108.800 0.024 0.000 2.416 162 G HA2 0.572 4.534 3.960 0.003 0.000 0.329 162 G HA3 0.572 4.534 3.960 0.003 0.000 0.329 162 G C -1.170 173.716 174.900 -0.024 0.000 1.173 162 G CA -0.773 44.314 45.100 -0.022 0.000 0.929 162 G HN 0.662 nan 8.290 nan 0.000 0.475 163 L N 2.231 123.416 121.223 -0.063 0.000 2.456 163 L HA 0.591 4.932 4.340 0.003 0.000 0.272 163 L C 0.961 177.737 176.870 -0.158 0.000 1.189 163 L CA 1.848 56.631 54.840 -0.094 0.000 0.846 163 L CB 1.046 43.034 42.059 -0.119 0.000 1.111 163 L HN 0.801 nan 8.230 nan 0.000 0.475 164 G N 2.330 111.047 108.800 -0.138 0.000 4.103 164 G HA2 0.054 4.016 3.960 0.003 0.000 0.123 164 G HA3 0.054 4.016 3.960 0.003 0.000 0.123 164 G C 0.826 175.702 174.900 -0.040 0.000 1.189 164 G CA 0.230 45.239 45.100 -0.152 0.000 1.111 164 G HN 0.925 nan 8.290 nan 0.000 0.399 165 G N 0.952 109.746 108.800 -0.011 0.000 2.442 165 G HA2 -0.023 3.939 3.960 0.003 0.000 0.219 165 G HA3 -0.023 3.939 3.960 0.003 0.000 0.219 165 G C 1.757 176.635 174.900 -0.037 0.000 1.141 165 G CA 2.111 47.202 45.100 -0.014 0.000 0.763 165 G HN 0.624 nan 8.290 nan 0.000 0.554 166 V N 0.616 120.507 119.914 -0.038 0.000 2.343 166 V HA -0.150 3.972 4.120 0.003 0.000 0.247 166 V C 2.652 178.719 176.094 -0.045 0.000 1.051 166 V CA 1.709 63.983 62.300 -0.043 0.000 1.036 166 V CB -0.466 31.340 31.823 -0.028 0.000 0.654 166 V HN 0.376 nan 8.190 nan 0.000 0.451 167 L N 0.319 121.515 121.223 -0.044 0.000 2.005 167 L HA -0.115 4.226 4.340 0.003 0.000 0.207 167 L C 2.159 179.022 176.870 -0.011 0.000 1.072 167 L CA 2.065 56.883 54.840 -0.036 0.000 0.744 167 L CB -0.944 41.086 42.059 -0.049 0.000 0.895 167 L HN 0.284 nan 8.230 nan 0.000 0.433 168 D N -0.776 119.640 120.400 0.026 0.000 2.117 168 D HA -0.176 4.466 4.640 0.003 0.000 0.197 168 D C 2.122 178.410 176.300 -0.022 0.000 0.987 168 D CA 2.055 56.079 54.000 0.040 0.000 0.829 168 D CB -0.347 40.499 40.800 0.077 0.000 0.961 168 D HN 0.579 nan 8.370 nan 0.000 0.460 169 T N -0.795 113.733 114.554 -0.043 0.000 2.915 169 T HA -0.127 4.224 4.350 0.003 0.000 0.269 169 T C 2.089 176.749 174.700 -0.067 0.000 1.071 169 T CA 1.590 63.652 62.100 -0.065 0.000 1.132 169 T CB -0.338 68.475 68.868 -0.092 0.000 0.878 169 T HN 0.114 nan 8.240 nan 0.000 0.479 170 S N 1.988 117.647 115.700 -0.068 0.000 2.383 170 S HA -0.165 4.307 4.470 0.003 0.000 0.229 170 S C 2.209 176.734 174.600 -0.125 0.000 1.030 170 S CA 0.802 58.955 58.200 -0.078 0.000 1.002 170 S CB -0.495 62.656 63.200 -0.083 0.000 0.829 170 S HN 0.603 nan 8.310 nan 0.000 0.467 171 R N 0.365 120.760 120.500 -0.174 0.000 2.062 171 R HA 0.135 4.477 4.340 0.003 0.000 0.231 171 R C 2.448 178.490 176.300 -0.429 0.000 1.136 171 R CA 1.296 57.162 56.100 -0.390 0.000 0.948 171 R CB -0.761 29.410 30.300 -0.214 0.000 0.845 171 R HN 0.391 nan 8.270 nan 0.000 0.430 172 L N 1.722 122.873 121.223 -0.121 0.000 2.012 172 L HA -0.184 4.158 4.340 0.003 0.000 0.210 172 L C 1.644 178.523 176.870 0.015 0.000 1.073 172 L CA 1.898 56.751 54.840 0.022 0.000 0.748 172 L CB -0.364 41.699 42.059 0.007 0.000 0.891 172 L HN -0.004 nan 8.230 nan 0.000 0.431 173 K N -1.705 118.683 120.400 -0.022 0.000 2.032 173 K HA -0.262 4.059 4.320 0.003 0.000 0.209 173 K C 2.159 178.749 176.600 -0.016 0.000 1.048 173 K CA 2.112 58.393 56.287 -0.010 0.000 0.927 173 K CB -0.606 31.888 32.500 -0.011 0.000 0.712 173 K HN 0.356 nan 8.250 nan 0.000 0.441 174 Y N 0.383 120.583 120.300 -0.167 0.000 2.145 174 Y HA -0.281 4.270 4.550 0.002 0.000 0.286 174 Y C 1.964 177.837 175.900 -0.045 0.000 1.145 174 Y CA 1.482 59.488 58.100 -0.156 0.000 1.148 174 Y CB -0.277 38.027 38.460 -0.260 0.000 0.981 174 Y HN 0.036 nan 8.280 nan 0.000 0.507 175 Y N -0.190 120.117 120.300 0.011 0.000 2.181 175 Y HA -0.243 4.309 4.550 0.003 0.000 0.288 175 Y C 2.516 178.358 175.900 -0.097 0.000 1.146 175 Y CA 1.288 59.363 58.100 -0.043 0.000 1.164 175 Y CB -1.112 37.384 38.460 0.060 0.000 0.982 175 Y HN 0.152 nan 8.280 nan 0.000 0.515 176 I N -0.390 120.228 120.570 0.081 0.000 2.252 176 I HA -0.292 3.880 4.170 0.003 0.000 0.245 176 I C 2.529 178.595 176.117 -0.085 0.000 1.102 176 I CA 1.607 62.911 61.300 0.007 0.000 1.385 176 I CB -0.555 37.452 38.000 0.012 0.000 1.064 176 I HN 0.246 nan 8.210 nan 0.000 0.414 177 S N 0.467 116.082 115.700 -0.142 0.000 2.399 177 S HA -0.255 4.217 4.470 0.003 0.000 0.231 177 S C 1.902 176.381 174.600 -0.202 0.000 1.022 177 S CA 1.132 59.225 58.200 -0.178 0.000 0.983 177 S CB -0.450 62.638 63.200 -0.188 0.000 0.803 177 S HN 0.508 nan 8.310 nan 0.000 0.480 178 Q N 0.768 120.403 119.800 -0.276 0.000 2.079 178 Q HA -0.048 4.293 4.340 0.003 0.000 0.200 178 Q C 2.237 178.178 176.000 -0.098 0.000 0.974 178 Q CA 1.536 57.208 55.803 -0.220 0.000 0.840 178 Q CB -0.213 28.384 28.738 -0.234 0.000 0.898 178 Q HN 0.573 nan 8.270 nan 0.000 0.430 179 K N 1.249 121.608 120.400 -0.069 0.000 2.057 179 K HA -0.098 4.224 4.320 0.003 0.000 0.206 179 K C 1.564 178.149 176.600 -0.025 0.000 1.050 179 K CA 1.291 57.558 56.287 -0.032 0.000 0.935 179 K CB -0.156 32.334 32.500 -0.016 0.000 0.715 179 K HN 0.142 nan 8.250 nan 0.000 0.439 180 L N 0.105 121.301 121.223 -0.046 0.000 2.558 180 L HA 0.102 4.443 4.340 0.003 0.000 0.225 180 L C 0.181 177.044 176.870 -0.013 0.000 1.128 180 L CA 0.086 54.910 54.840 -0.027 0.000 0.868 180 L CB -0.440 41.556 42.059 -0.105 0.000 1.006 180 L HN 0.351 nan 8.230 nan 0.000 0.454 181 N N 0.507 119.186 118.700 -0.035 0.000 2.756 181 N HA -0.153 4.589 4.740 0.003 0.000 0.248 181 N C -0.667 174.834 175.510 -0.015 0.000 1.062 181 N CA 0.838 53.874 53.050 -0.022 0.000 0.696 181 N CB -0.921 37.567 38.487 0.001 0.000 0.946 181 N HN 0.262 nan 8.380 nan 0.000 0.548 182 V N -3.834 116.057 119.914 -0.039 0.000 3.126 182 V HA 0.632 4.753 4.120 0.003 0.000 0.314 182 V C 0.994 177.069 176.094 -0.032 0.000 1.138 182 V CA -1.194 61.090 62.300 -0.026 0.000 1.034 182 V CB 1.774 33.575 31.823 -0.037 0.000 1.075 182 V HN 0.275 nan 8.190 nan 0.000 0.442 183 C N 3.841 123.135 119.300 -0.010 0.000 2.590 183 C HA 0.308 4.769 4.460 0.003 0.000 0.411 183 C C -0.402 174.587 174.990 -0.002 0.000 1.420 183 C CA -0.117 58.903 59.018 0.003 0.000 1.643 183 C CB 0.274 28.022 27.740 0.013 0.000 2.528 183 C HN 0.911 nan 8.230 nan 0.000 0.606 184 P HA -0.158 nan 4.420 nan 0.000 0.216 184 P C 1.652 178.967 177.300 0.026 0.000 1.154 184 P CA 1.453 64.577 63.100 0.039 0.000 0.865 184 P CB -0.029 31.776 31.700 0.174 0.000 0.789 185 R N -0.237 120.279 120.500 0.027 0.000 2.193 185 R HA -0.103 4.239 4.340 0.003 0.000 0.229 185 R C 1.399 177.704 176.300 0.008 0.000 1.110 185 R CA 1.321 57.431 56.100 0.015 0.000 0.988 185 R CB -1.080 29.230 30.300 0.016 0.000 0.871 185 R HN 0.079 nan 8.270 nan 0.000 0.458 186 D N -0.693 119.708 120.400 0.002 0.000 2.347 186 D HA -0.016 4.625 4.640 0.003 0.000 0.215 186 D C -0.285 176.004 176.300 -0.018 0.000 0.976 186 D CA 0.481 54.479 54.000 -0.002 0.000 0.884 186 D CB 0.261 41.060 40.800 -0.002 0.000 0.915 186 D HN -0.008 nan 8.370 nan 0.000 0.526 187 V N 1.310 121.207 119.914 -0.027 0.000 2.432 187 V HA 0.190 4.311 4.120 0.003 0.000 0.275 187 V C 0.252 176.343 176.094 -0.004 0.000 1.043 187 V CA -0.621 61.658 62.300 -0.034 0.000 0.925 187 V CB 1.311 33.104 31.823 -0.049 0.000 0.985 187 V HN -0.043 nan 8.190 nan 0.000 0.466 188 N N 2.238 120.949 118.700 0.019 0.000 2.319 188 N HA 0.834 5.576 4.740 0.003 0.000 0.305 188 N C -0.828 174.726 175.510 0.074 0.000 1.103 188 N CA -0.276 52.795 53.050 0.036 0.000 0.815 188 N CB 1.879 40.407 38.487 0.069 0.000 1.288 188 N HN 0.896 nan 8.380 nan 0.000 0.493 189 A N 1.594 124.434 122.820 0.034 0.000 2.608 189 A HA 0.485 4.807 4.320 0.003 0.000 0.292 189 A C -2.031 175.513 177.584 -0.066 0.000 1.066 189 A CA -0.555 51.537 52.037 0.091 0.000 0.676 189 A CB 1.083 20.115 19.000 0.053 0.000 1.277 189 A HN 0.814 nan 8.150 nan 0.000 0.413 190 H N -0.335 118.756 119.070 0.034 0.000 2.609 190 H HA 0.709 5.266 4.556 0.002 0.000 0.344 190 H C -0.994 174.305 175.328 -0.049 0.000 1.040 190 H CA -0.140 55.897 56.048 -0.019 0.000 1.216 190 H CB 1.487 31.201 29.762 -0.081 0.000 1.529 190 H HN 0.533 nan 8.280 nan 0.000 0.519 191 I N 4.317 124.888 120.570 0.002 0.000 2.447 191 I HA 0.429 4.600 4.170 0.003 0.000 0.287 191 I C -0.461 175.647 176.117 -0.016 0.000 1.023 191 I CA -0.958 60.323 61.300 -0.033 0.000 1.083 191 I CB 1.441 39.403 38.000 -0.063 0.000 1.245 191 I HN 0.370 nan 8.210 nan 0.000 0.434 192 V N 2.065 121.961 119.914 -0.031 0.000 3.156 192 V HA 1.001 5.123 4.120 0.003 0.000 0.311 192 V C 0.546 176.515 176.094 -0.209 0.000 1.208 192 V CA 0.288 62.564 62.300 -0.040 0.000 1.063 192 V CB 1.058 32.915 31.823 0.055 0.000 1.098 192 V HN 0.958 nan 8.190 nan 0.000 0.452 193 G N 0.084 108.621 108.800 -0.438 0.000 5.045 193 G HA2 0.208 4.170 3.960 0.003 0.000 0.229 193 G HA3 0.208 4.170 3.960 0.003 0.000 0.229 193 G C 0.415 174.993 174.900 -0.537 0.000 1.440 193 G CA 0.621 45.106 45.100 -1.024 0.000 0.936 193 G HN 2.633 nan 8.290 nan 0.000 0.690 194 A N -1.076 121.556 122.820 -0.313 0.000 2.606 194 A HA 0.687 5.009 4.320 0.003 0.000 0.293 194 A C -0.947 176.595 177.584 -0.071 0.000 1.082 194 A CA 0.572 52.508 52.037 -0.168 0.000 0.685 194 A CB 1.189 20.079 19.000 -0.184 0.000 1.284 194 A HN 1.801 nan 8.150 nan 0.000 0.408 195 H N -0.077 118.933 119.070 -0.101 0.000 2.562 195 H HA 0.624 5.182 4.556 0.004 0.000 0.314 195 H C 0.485 175.769 175.328 -0.074 0.000 1.079 195 H CA 1.235 57.241 56.048 -0.071 0.000 1.349 195 H CB 0.881 30.616 29.762 -0.046 0.000 1.432 195 H HN 1.836 nan 8.280 nan 0.000 0.479 196 G N 3.623 112.088 108.800 -0.559 0.000 2.346 196 G HA2 -0.206 3.755 3.960 0.003 0.000 0.294 196 G HA3 -0.206 3.755 3.960 0.003 0.000 0.294 196 G C 0.003 174.758 174.900 -0.241 0.000 1.294 196 G CA -0.403 44.458 45.100 -0.399 0.000 0.962 196 G HN 0.539 nan 8.290 nan 0.000 0.508 197 N N -0.046 118.554 118.700 -0.167 0.000 2.443 197 N HA -0.039 4.702 4.740 0.003 0.000 0.184 197 N C 1.568 177.024 175.510 -0.089 0.000 1.037 197 N CA 0.893 53.883 53.050 -0.101 0.000 0.896 197 N CB 0.029 38.473 38.487 -0.072 0.000 0.959 197 N HN 0.356 nan 8.380 nan 0.000 0.442 198 K N 0.810 121.143 120.400 -0.111 0.000 2.410 198 K HA 0.141 4.462 4.320 0.003 0.000 0.200 198 K C 0.630 177.156 176.600 -0.124 0.000 1.023 198 K CA -0.191 56.034 56.287 -0.104 0.000 1.149 198 K CB -0.392 32.039 32.500 -0.114 0.000 0.859 198 K HN 0.435 nan 8.250 nan 0.000 0.514 199 M N -0.339 119.184 119.600 -0.128 0.000 2.248 199 M HA 0.040 4.521 4.480 0.003 0.000 0.343 199 M C -0.117 176.118 176.300 -0.108 0.000 1.243 199 M CA 0.382 55.606 55.300 -0.126 0.000 1.025 199 M CB 0.182 32.717 32.600 -0.110 0.000 1.759 199 M HN -0.338 nan 8.290 nan 0.000 0.452 200 V N 5.424 125.272 119.914 -0.110 0.000 2.318 200 V HA 0.276 4.397 4.120 0.003 0.000 0.271 200 V C -0.181 175.869 176.094 -0.073 0.000 1.030 200 V CA -0.629 61.630 62.300 -0.067 0.000 0.844 200 V CB 0.614 32.416 31.823 -0.035 0.000 1.015 200 V HN 0.686 nan 8.190 nan 0.000 0.460 201 L N 6.493 127.640 121.223 -0.127 0.000 2.278 201 L HA 0.383 4.725 4.340 0.003 0.000 0.287 201 L C 0.077 176.890 176.870 -0.094 0.000 1.072 201 L CA 0.319 54.995 54.840 -0.272 0.000 0.819 201 L CB 0.913 42.513 42.059 -0.765 0.000 1.176 201 L HN 0.484 nan 8.230 nan 0.000 0.435 202 L N 4.764 126.002 121.223 0.025 0.000 2.352 202 L HA 0.243 4.584 4.340 0.003 0.000 0.272 202 L C 1.600 178.657 176.870 0.312 0.000 1.109 202 L CA -0.290 54.677 54.840 0.212 0.000 0.952 202 L CB 0.320 42.533 42.059 0.256 0.000 1.314 202 L HN 0.693 nan 8.230 nan 0.000 0.427 203 K N 2.339 122.974 120.400 0.390 0.000 2.074 203 K HA -0.235 4.087 4.320 0.003 0.000 0.209 203 K C 2.052 178.801 176.600 0.250 0.000 1.048 203 K CA 1.646 58.190 56.287 0.429 0.000 0.926 203 K CB 0.094 32.806 32.500 0.354 0.000 0.713 203 K HN 0.458 nan 8.250 nan 0.000 0.444 204 R N -0.628 119.985 120.500 0.189 0.000 2.152 204 R HA -0.142 4.200 4.340 0.003 0.000 0.232 204 R C 0.776 177.023 176.300 -0.087 0.000 1.117 204 R CA 1.463 57.576 56.100 0.021 0.000 0.981 204 R CB -0.065 30.199 30.300 -0.059 0.000 0.870 204 R HN 0.293 nan 8.270 nan 0.000 0.451 205 Y N -0.074 120.283 120.300 0.096 0.000 2.583 205 Y HA 0.289 4.840 4.550 0.002 0.000 0.294 205 Y C -0.175 175.817 175.900 0.153 0.000 1.170 205 Y CA -0.391 57.760 58.100 0.085 0.000 1.265 205 Y CB 0.360 38.832 38.460 0.020 0.000 1.119 205 Y HN -0.060 nan 8.280 nan 0.000 0.522 206 I N 0.986 121.695 120.570 0.231 0.000 2.385 206 I HA 0.323 4.495 4.170 0.003 0.000 0.294 206 I C 0.181 176.373 176.117 0.124 0.000 0.988 206 I CA -0.465 60.947 61.300 0.186 0.000 1.265 206 I CB 1.450 39.558 38.000 0.181 0.000 1.388 206 I HN 0.056 nan 8.210 nan 0.000 0.480 207 T N 1.754 116.367 114.554 0.098 0.000 2.906 207 T HA 0.617 4.969 4.350 0.003 0.000 0.295 207 T C 0.012 174.709 174.700 -0.007 0.000 1.075 207 T CA -0.618 61.521 62.100 0.066 0.000 1.005 207 T CB 2.361 71.283 68.868 0.090 0.000 1.136 207 T HN 0.223 nan 8.240 nan 0.000 0.498 208 V N -0.174 119.715 119.914 -0.042 0.000 3.368 208 V HA 0.246 4.367 4.120 0.003 0.000 0.255 208 V C -1.576 174.520 176.094 0.003 0.000 1.466 208 V CA -0.381 61.827 62.300 -0.153 0.000 1.095 208 V CB -0.671 30.776 31.823 -0.627 0.000 0.899 208 V HN 0.675 nan 8.190 nan 0.000 0.440 209 P HA -0.031 nan 4.420 nan 0.000 0.314 209 P C 0.839 178.262 177.300 0.204 0.000 1.376 209 P CA 0.471 63.645 63.100 0.124 0.000 0.821 209 P CB 0.058 31.802 31.700 0.073 0.000 1.691 210 Q N -0.984 118.899 119.800 0.138 0.000 1.953 210 Q HA -0.376 3.965 4.340 0.003 0.000 0.150 210 Q C 1.520 177.579 176.000 0.097 0.000 1.568 210 Q CA 2.707 58.567 55.803 0.095 0.000 1.370 210 Q CB -1.878 26.890 28.738 0.051 0.000 1.438 210 Q HN 0.594 nan 8.270 nan 0.000 0.795 211 E N -1.456 118.813 120.200 0.115 0.000 2.110 211 E HA -0.149 4.202 4.350 0.003 0.000 0.193 211 E C 1.528 178.094 176.600 -0.057 0.000 0.988 211 E CA 1.348 57.750 56.400 0.004 0.000 0.804 211 E CB -0.256 29.410 29.700 -0.057 0.000 0.745 211 E HN 0.524 nan 8.360 nan 0.000 0.458 212 F N 0.589 120.543 119.950 0.006 0.000 2.259 212 F HA -0.050 4.478 4.527 0.002 0.000 0.298 212 F C 2.128 177.928 175.800 -0.000 0.000 1.088 212 F CA 0.663 58.666 58.000 0.005 0.000 1.358 212 F CB -0.165 38.841 39.000 0.010 0.000 1.040 212 F HN -0.030 nan 8.300 nan 0.000 0.505 213 I N -0.178 120.493 120.570 0.167 0.000 2.202 213 I HA -0.276 3.895 4.170 0.003 0.000 0.242 213 I C 1.994 178.133 176.117 0.038 0.000 1.091 213 I CA 0.950 62.299 61.300 0.081 0.000 1.368 213 I CB -0.529 37.504 38.000 0.056 0.000 1.058 213 I HN 0.071 nan 8.210 nan 0.000 0.410 214 N N 1.241 119.954 118.700 0.022 0.000 2.149 214 N HA -0.169 4.572 4.740 0.003 0.000 0.188 214 N C 1.337 176.836 175.510 -0.018 0.000 1.019 214 N CA 1.216 54.263 53.050 -0.005 0.000 0.857 214 N CB -0.560 37.917 38.487 -0.018 0.000 0.997 214 N HN 0.340 nan 8.380 nan 0.000 0.426 215 N N 1.227 119.907 118.700 -0.033 0.000 2.461 215 N HA 0.024 4.766 4.740 0.003 0.000 0.188 215 N C -0.217 175.286 175.510 -0.012 0.000 1.134 215 N CA 0.213 53.235 53.050 -0.046 0.000 0.878 215 N CB 0.292 38.716 38.487 -0.106 0.000 0.972 215 N HN 0.282 nan 8.380 nan 0.000 0.456 219 I N 0.750 121.373 120.570 0.089 0.000 2.722 219 I HA 0.430 4.602 4.170 0.003 0.000 0.292 219 I C -0.496 175.641 176.117 0.033 0.000 1.267 219 I CA -0.187 61.144 61.300 0.052 0.000 1.036 219 I CB 2.175 40.203 38.000 0.048 0.000 1.281 219 I HN 0.101 nan 8.210 nan 0.000 0.423 220 S N 4.098 119.802 115.700 0.006 0.000 2.687 220 S HA 0.375 4.847 4.470 0.003 0.000 0.283 220 S C 0.521 175.100 174.600 -0.035 0.000 1.170 220 S CA -0.596 57.599 58.200 -0.009 0.000 1.008 220 S CB 1.646 64.839 63.200 -0.013 0.000 1.026 220 S HN 0.684 nan 8.310 nan 0.000 0.541 221 D N 1.240 121.615 120.400 -0.043 0.000 2.149 221 D HA -0.093 4.548 4.640 0.003 0.000 0.198 221 D C 2.138 178.378 176.300 -0.100 0.000 0.990 221 D CA 1.703 55.655 54.000 -0.080 0.000 0.839 221 D CB -0.541 40.221 40.800 -0.062 0.000 0.948 221 D HN 0.716 nan 8.370 nan 0.000 0.460 222 A N 1.177 123.959 122.820 -0.065 0.000 1.930 222 A HA -0.134 4.187 4.320 0.003 0.000 0.217 222 A C 1.361 178.906 177.584 -0.064 0.000 1.175 222 A CA 0.831 52.832 52.037 -0.060 0.000 0.627 222 A CB -0.262 18.715 19.000 -0.037 0.000 0.815 222 A HN 0.186 nan 8.150 nan 0.000 0.443 226 E N 0.529 120.552 120.200 -0.295 0.000 2.085 226 E HA -0.190 4.161 4.350 0.003 0.000 0.194 226 E C 1.820 178.403 176.600 -0.028 0.000 0.994 226 E CA 1.565 57.843 56.400 -0.203 0.000 0.801 226 E CB -0.024 29.608 29.700 -0.112 0.000 0.743 226 E HN 0.602 nan 8.360 nan 0.000 0.453 227 A N 1.087 123.892 122.820 -0.027 0.000 1.930 227 A HA -0.150 4.172 4.320 0.003 0.000 0.217 227 A C 2.151 179.758 177.584 0.039 0.000 1.175 227 A CA 0.959 52.999 52.037 0.004 0.000 0.627 227 A CB -0.503 18.484 19.000 -0.023 0.000 0.815 227 A HN 0.142 nan 8.150 nan 0.000 0.443 228 I N -1.541 119.070 120.570 0.069 0.000 2.315 228 I HA -0.211 3.961 4.170 0.003 0.000 0.248 228 I C 2.155 178.474 176.117 0.338 0.000 1.117 228 I CA 0.926 62.320 61.300 0.156 0.000 1.404 228 I CB -0.267 37.852 38.000 0.198 0.000 1.071 228 I HN 0.253 nan 8.210 nan 0.000 0.419 229 F N 1.090 121.077 119.950 0.062 0.000 2.102 229 F HA -0.262 4.266 4.527 0.001 0.000 0.298 229 F C 2.354 178.189 175.800 0.059 0.000 1.105 229 F CA 1.776 59.818 58.000 0.070 0.000 1.239 229 F CB -1.113 37.920 39.000 0.054 0.000 0.991 229 F HN 0.173 nan 8.300 nan 0.000 0.474 230 D N -0.425 120.115 120.400 0.235 0.000 2.144 230 D HA -0.177 4.465 4.640 0.003 0.000 0.199 230 D C 2.423 178.779 176.300 0.094 0.000 0.984 230 D CA 1.005 55.081 54.000 0.128 0.000 0.834 230 D CB -0.065 40.785 40.800 0.083 0.000 0.955 230 D HN 0.066 nan 8.370 nan 0.000 0.465 231 R N -0.607 119.939 120.500 0.078 0.000 2.096 231 R HA -0.105 4.236 4.340 0.003 0.000 0.235 231 R C 1.858 178.250 176.300 0.153 0.000 1.127 231 R CA 1.686 57.801 56.100 0.027 0.000 0.968 231 R CB -0.295 29.903 30.300 -0.169 0.000 0.861 231 R HN 0.171 nan 8.270 nan 0.000 0.440 232 T N 0.344 115.039 114.554 0.235 0.000 2.674 232 T HA -0.105 4.246 4.350 0.003 0.000 0.265 232 T C 1.822 176.599 174.700 0.128 0.000 1.039 232 T CA 1.533 63.782 62.100 0.249 0.000 1.150 232 T CB -0.165 68.806 68.868 0.170 0.000 0.864 232 T HN 0.036 nan 8.240 nan 0.000 0.427 233 V N 2.525 122.487 119.914 0.079 0.000 2.332 233 V HA -0.131 3.990 4.120 0.003 0.000 0.248 233 V C 1.913 178.043 176.094 0.059 0.000 1.055 233 V CA 1.428 63.751 62.300 0.038 0.000 1.038 233 V CB -0.469 31.369 31.823 0.023 0.000 0.651 233 V HN 0.495 nan 8.190 nan 0.000 0.450 234 N N -0.666 118.080 118.700 0.077 0.000 2.314 234 N HA 0.013 4.754 4.740 0.003 0.000 0.200 234 N C 1.561 177.121 175.510 0.082 0.000 1.135 234 N CA 0.439 53.537 53.050 0.079 0.000 0.835 234 N CB 0.526 39.048 38.487 0.058 0.000 0.989 234 N HN 0.405 nan 8.380 nan 0.000 0.478 235 T N 0.823 115.443 114.554 0.110 0.000 2.746 235 T HA -0.118 4.234 4.350 0.003 0.000 0.267 235 T C 2.028 176.757 174.700 0.047 0.000 1.039 235 T CA 1.427 63.596 62.100 0.114 0.000 1.142 235 T CB -0.018 68.958 68.868 0.180 0.000 0.866 235 T HN 0.349 nan 8.240 nan 0.000 0.444 236 A N 1.209 124.065 122.820 0.061 0.000 1.883 236 A HA -0.060 4.261 4.320 0.003 0.000 0.217 236 A C 2.229 179.645 177.584 -0.281 0.000 1.186 236 A CA 1.441 53.446 52.037 -0.055 0.000 0.624 236 A CB -0.848 18.259 19.000 0.178 0.000 0.822 236 A HN 0.419 nan 8.150 nan 0.000 0.444 237 L N 0.051 121.196 121.223 -0.130 0.000 2.046 237 L HA -0.130 4.211 4.340 0.003 0.000 0.208 237 L C 2.278 179.073 176.870 -0.124 0.000 1.077 237 L CA 2.611 57.361 54.840 -0.151 0.000 0.747 237 L CB -0.662 41.425 42.059 0.046 0.000 0.896 237 L HN 0.621 nan 8.230 nan 0.000 0.432 238 E N -0.370 119.795 120.200 -0.058 0.000 2.085 238 E HA -0.257 4.095 4.350 0.003 0.000 0.194 238 E C 2.231 178.792 176.600 -0.064 0.000 0.994 238 E CA 1.914 58.290 56.400 -0.041 0.000 0.801 238 E CB -0.220 29.477 29.700 -0.005 0.000 0.743 238 E HN 0.633 nan 8.360 nan 0.000 0.453 239 I N 0.256 120.774 120.570 -0.087 0.000 2.252 239 I HA -0.239 3.932 4.170 0.003 0.000 0.245 239 I C 2.384 178.416 176.117 -0.142 0.000 1.102 239 I CA 0.592 61.836 61.300 -0.094 0.000 1.385 239 I CB -0.117 37.828 38.000 -0.093 0.000 1.064 239 I HN 0.063 nan 8.210 nan 0.000 0.414 240 V N 1.206 120.970 119.914 -0.250 0.000 2.343 240 V HA -0.271 3.850 4.120 0.003 0.000 0.247 240 V C 1.997 177.985 176.094 -0.177 0.000 1.051 240 V CA 1.866 63.987 62.300 -0.298 0.000 1.036 240 V CB -0.810 30.690 31.823 -0.538 0.000 0.654 240 V HN 0.459 nan 8.190 nan 0.000 0.451 241 N N -0.044 118.578 118.700 -0.130 0.000 2.453 241 N HA -0.008 4.733 4.740 0.003 0.000 0.183 241 N C 1.306 176.804 175.510 -0.020 0.000 1.041 241 N CA 0.850 53.862 53.050 -0.062 0.000 0.900 241 N CB -0.210 38.249 38.487 -0.045 0.000 0.961 241 N HN 0.421 nan 8.380 nan 0.000 0.443 242 L N -0.172 121.039 121.223 -0.020 0.000 2.629 242 L HA 0.118 4.459 4.340 0.003 0.000 0.230 242 L C 0.340 177.264 176.870 0.091 0.000 1.151 242 L CA 0.037 54.890 54.840 0.022 0.000 0.924 242 L CB -0.488 41.575 42.059 0.007 0.000 1.137 242 L HN 0.348 nan 8.230 nan 0.000 0.457 243 H N -0.350 118.691 119.070 -0.049 0.000 2.886 243 H HA -0.166 4.391 4.556 0.002 0.000 0.294 243 H C -0.406 174.905 175.328 -0.028 0.000 1.246 243 H CA 0.497 56.522 56.048 -0.038 0.000 1.142 243 H CB -0.937 28.811 29.762 -0.024 0.000 1.358 243 H HN 0.480 nan 8.280 nan 0.000 0.406 244 A N -0.107 122.662 122.820 -0.084 0.000 2.486 244 A HA 0.849 5.171 4.320 0.003 0.000 0.277 244 A C -0.543 176.984 177.584 -0.095 0.000 1.282 244 A CA 0.134 52.139 52.037 -0.053 0.000 0.784 244 A CB 1.797 20.796 19.000 -0.002 0.000 1.350 244 A HN 0.478 nan 8.150 nan 0.000 0.454 245 S N 0.749 116.446 115.700 -0.005 0.000 2.546 245 S HA 0.660 5.131 4.470 0.003 0.000 0.272 245 S C -3.163 171.488 174.600 0.085 0.000 1.140 245 S CA -1.077 57.126 58.200 0.006 0.000 0.920 245 S CB 1.641 64.875 63.200 0.057 0.000 1.083 245 S HN 0.542 nan 8.310 nan 0.000 0.476 246 P HA 0.298 nan 4.420 nan 0.000 0.280 246 P C -0.608 176.770 177.300 0.130 0.000 1.300 246 P CA -0.227 62.882 63.100 0.015 0.000 0.785 246 P CB -0.282 31.428 31.700 0.015 0.000 0.874 247 Y N 0.737 121.028 120.300 -0.015 0.000 2.449 247 Y HA 0.186 4.737 4.550 0.002 0.000 0.278 247 Y C 1.190 177.081 175.900 -0.015 0.000 1.066 247 Y CA -0.220 57.876 58.100 -0.007 0.000 1.166 247 Y CB -0.618 37.838 38.460 -0.006 0.000 1.346 247 Y HN -0.058 nan 8.280 nan 0.000 0.562 248 V N 1.662 121.289 119.914 -0.479 0.000 2.283 248 V HA -0.136 3.986 4.120 0.003 0.000 0.243 248 V C 2.767 178.773 176.094 -0.146 0.000 1.039 248 V CA 2.336 64.454 62.300 -0.304 0.000 1.016 248 V CB -1.086 30.512 31.823 -0.376 0.000 0.650 248 V HN 0.555 nan 8.190 nan 0.000 0.449 249 A N 0.454 123.185 122.820 -0.149 0.000 1.898 249 A HA -0.058 4.263 4.320 0.003 0.000 0.216 249 A C 0.527 178.076 177.584 -0.058 0.000 1.181 249 A CA 1.721 53.696 52.037 -0.103 0.000 0.620 249 A CB -1.823 17.107 19.000 -0.116 0.000 0.819 249 A HN 0.522 nan 8.150 nan 0.000 0.442 250 P HA -0.187 nan 4.420 nan 0.000 0.215 250 P C 1.801 179.100 177.300 -0.001 0.000 1.157 250 P CA 2.134 65.228 63.100 -0.010 0.000 0.874 250 P CB -0.130 31.587 31.700 0.027 0.000 0.790 251 A N -0.082 122.749 122.820 0.017 0.000 1.883 251 A HA -0.164 4.158 4.320 0.003 0.000 0.217 251 A C 2.350 179.938 177.584 0.008 0.000 1.186 251 A CA 2.358 54.411 52.037 0.027 0.000 0.624 251 A CB -1.662 17.370 19.000 0.053 0.000 0.822 251 A HN 0.202 nan 8.150 nan 0.000 0.444 252 A N -0.288 122.524 122.820 -0.013 0.000 1.933 252 A HA 0.170 4.491 4.320 0.003 0.000 0.218 252 A C 2.498 180.075 177.584 -0.012 0.000 1.175 252 A CA 2.087 54.114 52.037 -0.016 0.000 0.628 252 A CB -0.981 17.997 19.000 -0.038 0.000 0.814 252 A HN 1.064 nan 8.150 nan 0.000 0.444 253 A N 0.025 122.833 122.820 -0.020 0.000 1.877 253 A HA -0.087 4.234 4.320 0.003 0.000 0.216 253 A C 2.098 179.682 177.584 0.000 0.000 1.186 253 A CA 1.561 53.587 52.037 -0.018 0.000 0.620 253 A CB -0.625 18.355 19.000 -0.033 0.000 0.822 253 A HN 0.492 nan 8.150 nan 0.000 0.443 254 I N -0.009 120.564 120.570 0.004 0.000 2.226 254 I HA -0.226 3.945 4.170 0.003 0.000 0.245 254 I C 2.039 178.181 176.117 0.041 0.000 1.100 254 I CA 0.838 62.151 61.300 0.022 0.000 1.374 254 I CB -0.245 37.766 38.000 0.019 0.000 1.057 254 I HN 0.232 nan 8.210 nan 0.000 0.413 255 I N 0.595 121.185 120.570 0.034 0.000 2.394 255 I HA -0.247 3.925 4.170 0.003 0.000 0.251 255 I C 2.506 178.648 176.117 0.041 0.000 1.136 255 I CA 1.430 62.754 61.300 0.041 0.000 1.425 255 I CB -1.247 36.772 38.000 0.032 0.000 1.079 255 I HN 0.390 nan 8.210 nan 0.000 0.425 256 E N 0.807 121.024 120.200 0.029 0.000 2.077 256 E HA -0.232 4.120 4.350 0.003 0.000 0.193 256 E C 2.331 178.957 176.600 0.044 0.000 0.989 256 E CA 1.320 57.736 56.400 0.026 0.000 0.800 256 E CB 0.032 29.740 29.700 0.012 0.000 0.746 256 E HN 0.383 nan 8.360 nan 0.000 0.452 257 M N 0.177 119.812 119.600 0.059 0.000 2.099 257 M HA -0.105 4.377 4.480 0.003 0.000 0.262 257 M C 2.462 178.838 176.300 0.128 0.000 1.067 257 M CA 1.635 56.991 55.300 0.094 0.000 1.124 257 M CB -0.165 32.501 32.600 0.110 0.000 1.353 257 M HN 0.196 nan 8.290 nan 0.000 0.410 258 A N -0.014 122.886 122.820 0.134 0.000 1.902 258 A HA -0.230 4.092 4.320 0.003 0.000 0.217 258 A C 2.037 179.701 177.584 0.132 0.000 1.181 258 A CA 2.044 54.180 52.037 0.165 0.000 0.623 258 A CB -0.870 18.215 19.000 0.142 0.000 0.818 258 A HN 0.589 nan 8.150 nan 0.000 0.443 259 E N -0.461 119.788 120.200 0.081 0.000 2.110 259 E HA -0.174 4.178 4.350 0.003 0.000 0.193 259 E C 2.169 178.782 176.600 0.022 0.000 0.988 259 E CA 1.236 57.664 56.400 0.046 0.000 0.804 259 E CB -0.176 29.542 29.700 0.031 0.000 0.745 259 E HN 0.539 nan 8.360 nan 0.000 0.458 260 S N -0.784 114.934 115.700 0.030 0.000 2.368 260 S HA -0.211 4.260 4.470 0.003 0.000 0.225 260 S C 1.774 176.356 174.600 -0.030 0.000 1.030 260 S CA 1.342 59.545 58.200 0.004 0.000 0.999 260 S CB -0.478 62.735 63.200 0.021 0.000 0.844 260 S HN 0.539 nan 8.310 nan 0.000 0.459 261 Y N 1.833 122.035 120.300 -0.163 0.000 2.089 261 Y HA -0.043 4.509 4.550 0.003 0.000 0.282 261 Y C 1.962 177.750 175.900 -0.186 0.000 1.139 261 Y CA 1.792 59.714 58.100 -0.296 0.000 1.123 261 Y CB -0.627 37.480 38.460 -0.588 0.000 0.980 261 Y HN 0.228 nan 8.280 nan 0.000 0.493 262 L N 0.117 121.245 121.223 -0.158 0.000 2.083 262 L HA -0.222 4.120 4.340 0.003 0.000 0.209 262 L C 2.000 178.754 176.870 -0.192 0.000 1.083 262 L CA 1.739 56.467 54.840 -0.187 0.000 0.752 262 L CB -0.391 41.668 42.059 -0.000 0.000 0.899 262 L HN 0.186 nan 8.230 nan 0.000 0.433 263 K N -0.941 119.379 120.400 -0.134 0.000 2.358 263 K HA 0.005 4.327 4.320 0.003 0.000 0.197 263 K C -0.078 176.454 176.600 -0.114 0.000 1.025 263 K CA 0.023 56.250 56.287 -0.100 0.000 1.104 263 K CB 0.322 32.789 32.500 -0.054 0.000 0.855 263 K HN 0.011 nan 8.250 nan 0.000 0.531 264 D N 1.094 121.395 120.400 -0.165 0.000 2.699 264 D HA -0.180 4.461 4.640 0.003 0.000 0.239 264 D C 0.346 176.597 176.300 -0.082 0.000 1.136 264 D CA 0.314 54.228 54.000 -0.143 0.000 0.668 264 D CB -1.192 39.528 40.800 -0.132 0.000 1.060 264 D HN 0.220 nan 8.370 nan 0.000 0.429 265 L N 0.384 121.569 121.223 -0.063 0.000 2.240 265 L HA 0.003 4.345 4.340 0.003 0.000 0.211 265 L C 1.600 178.456 176.870 -0.023 0.000 1.106 265 L CA 1.005 55.824 54.840 -0.034 0.000 0.793 265 L CB -0.295 41.751 42.059 -0.021 0.000 0.927 265 L HN 0.234 nan 8.230 nan 0.000 0.446 266 K N 0.229 120.614 120.400 -0.024 0.000 3.071 266 K HA -0.183 4.138 4.320 0.003 0.000 0.265 266 K C -0.185 176.419 176.600 0.007 0.000 1.060 266 K CA 0.573 56.855 56.287 -0.008 0.000 0.767 266 K CB -1.595 30.899 32.500 -0.009 0.000 1.241 266 K HN 0.344 nan 8.250 nan 0.000 0.486 267 K N 0.864 121.270 120.400 0.009 0.000 2.355 267 K HA 0.173 4.494 4.320 0.003 0.000 0.270 267 K C 0.403 177.020 176.600 0.028 0.000 1.003 267 K CA -0.256 56.041 56.287 0.017 0.000 0.957 267 K CB 0.923 33.432 32.500 0.016 0.000 0.939 267 K HN -0.068 nan 8.250 nan 0.000 0.482 268 V N 5.416 125.350 119.914 0.033 0.000 2.408 268 V HA 0.227 4.348 4.120 0.003 0.000 0.267 268 V C -0.056 176.056 176.094 0.029 0.000 1.047 268 V CA -0.254 62.073 62.300 0.045 0.000 0.937 268 V CB -0.125 31.737 31.823 0.064 0.000 0.999 268 V HN 0.517 nan 8.190 nan 0.000 0.472 269 L N 5.850 127.093 121.223 0.033 0.000 2.431 269 L HA 0.592 4.933 4.340 0.003 0.000 0.266 269 L C -0.571 176.312 176.870 0.023 0.000 0.978 269 L CA -0.589 54.259 54.840 0.014 0.000 0.822 269 L CB 2.652 44.728 42.059 0.029 0.000 1.310 269 L HN 0.434 nan 8.230 nan 0.000 0.409 270 I N 2.154 122.719 120.570 -0.007 0.000 2.337 270 I HA 0.312 4.483 4.170 0.003 0.000 0.291 270 I C -0.433 175.698 176.117 0.023 0.000 1.046 270 I CA -0.002 61.306 61.300 0.014 0.000 1.324 270 I CB 0.610 38.598 38.000 -0.020 0.000 1.409 270 I HN 0.552 nan 8.210 nan 0.000 0.494 271 C N 3.266 122.595 119.300 0.047 0.000 3.236 271 C HA 0.411 4.872 4.460 0.003 0.000 0.312 271 C C 0.325 175.355 174.990 0.066 0.000 1.374 271 C CA -0.819 58.229 59.018 0.049 0.000 1.455 271 C CB 1.945 29.725 27.740 0.067 0.000 1.834 271 C HN 0.697 nan 8.230 nan 0.000 0.460 272 S N 0.838 116.585 115.700 0.078 0.000 2.474 272 S HA 0.589 5.060 4.470 0.003 0.000 0.276 272 S C -0.293 174.435 174.600 0.214 0.000 1.227 272 S CA 0.266 58.548 58.200 0.137 0.000 1.050 272 S CB 0.173 63.457 63.200 0.139 0.000 0.939 272 S HN 0.850 nan 8.310 nan 0.000 0.490 273 T N 4.115 118.724 114.554 0.091 0.000 2.883 273 T HA 0.445 4.797 4.350 0.003 0.000 0.301 273 T C -1.095 173.144 174.700 -0.768 0.000 1.158 273 T CA -0.728 61.251 62.100 -0.202 0.000 1.007 273 T CB 0.905 69.717 68.868 -0.092 0.000 1.186 273 T HN 0.563 nan 8.240 nan 0.000 0.499 274 L N 4.185 124.575 121.223 -1.387 0.000 2.534 274 L HA 0.428 4.770 4.340 0.003 0.000 0.271 274 L C -0.736 175.881 176.870 -0.422 0.000 1.178 274 L CA 0.391 54.526 54.840 -1.176 0.000 0.907 274 L CB -0.284 41.221 42.059 -0.924 0.000 1.164 274 L HN 0.532 nan 8.230 nan 0.000 0.482 275 L N 6.042 127.138 121.223 -0.211 0.000 2.312 275 L HA 0.346 4.688 4.340 0.003 0.000 0.281 275 L C 0.477 177.340 176.870 -0.012 0.000 1.070 275 L CA -0.158 54.669 54.840 -0.022 0.000 0.805 275 L CB 0.739 42.881 42.059 0.138 0.000 1.174 275 L HN 0.661 nan 8.230 nan 0.000 0.434 276 E N 2.070 122.263 120.200 -0.011 0.000 3.385 276 E HA 0.282 4.633 4.350 0.003 0.000 0.206 276 E C 0.726 177.321 176.600 -0.010 0.000 0.997 276 E CA 0.146 56.539 56.400 -0.011 0.000 1.278 276 E CB 0.984 30.666 29.700 -0.030 0.000 1.165 276 E HN 1.011 nan 8.360 nan 0.000 0.452 277 G N 0.855 109.661 108.800 0.010 0.000 2.336 277 G HA2 -0.227 3.734 3.960 0.003 0.000 0.194 277 G HA3 -0.227 3.734 3.960 0.003 0.000 0.194 277 G C 0.218 175.087 174.900 -0.051 0.000 0.999 277 G CA -0.751 44.339 45.100 -0.018 0.000 0.669 277 G HN 0.218 nan 8.290 nan 0.000 0.482 278 Q N -0.370 119.389 119.800 -0.070 0.000 2.330 278 Q HA 0.499 4.841 4.340 0.003 0.000 0.279 278 Q C 0.631 176.549 176.000 -0.136 0.000 1.024 278 Q CA 0.427 56.081 55.803 -0.248 0.000 0.900 278 Q CB -0.064 28.490 28.738 -0.306 0.000 1.221 278 Q HN 0.646 nan 8.270 nan 0.000 0.396 279 Y N 0.038 120.230 120.300 -0.179 0.000 4.753 279 Y HA -0.293 4.259 4.550 0.003 0.000 0.232 279 Y C 1.220 177.052 175.900 -0.113 0.000 1.029 279 Y CA 1.085 59.027 58.100 -0.263 0.000 1.996 279 Y CB -1.979 36.039 38.460 -0.737 0.000 1.602 279 Y HN 0.978 nan 8.280 nan 0.000 0.621 280 G N -1.329 107.450 108.800 -0.034 0.000 2.159 280 G HA2 -0.295 3.666 3.960 0.003 0.000 0.256 280 G HA3 -0.295 3.666 3.960 0.003 0.000 0.256 280 G C -0.178 174.568 174.900 -0.258 0.000 0.977 280 G CA 0.226 45.243 45.100 -0.137 0.000 0.652 280 G HN 0.677 nan 8.290 nan 0.000 0.531 281 H N 0.175 119.302 119.070 0.095 0.000 2.469 281 H HA 0.710 5.267 4.556 0.002 0.000 0.342 281 H C -0.360 175.019 175.328 0.085 0.000 1.115 281 H CA 0.205 56.328 56.048 0.125 0.000 1.204 281 H CB 2.046 31.949 29.762 0.235 0.000 1.492 281 H HN 0.202 nan 8.280 nan 0.000 0.499 282 S N 1.939 117.744 115.700 0.175 0.000 2.632 282 S HA 0.279 4.750 4.470 0.003 0.000 0.289 282 S C -0.852 173.821 174.600 0.123 0.000 1.115 282 S CA -0.874 57.392 58.200 0.111 0.000 0.889 282 S CB 2.075 65.309 63.200 0.057 0.000 1.116 282 S HN 0.754 nan 8.310 nan 0.000 0.486 286 F N 3.652 123.610 119.950 0.015 0.000 2.399 286 F HA 0.855 5.383 4.527 0.002 0.000 0.334 286 F C 0.870 176.655 175.800 -0.024 0.000 1.097 286 F CA -0.086 57.913 58.000 -0.001 0.000 1.076 286 F CB 1.844 40.830 39.000 -0.023 0.000 1.162 286 F HN 0.477 nan 8.300 nan 0.000 0.495 287 G N 0.463 109.335 108.800 0.121 0.000 2.692 287 G HA2 0.509 4.470 3.960 0.003 0.000 0.291 287 G HA3 0.509 4.470 3.960 0.003 0.000 0.291 287 G C -1.060 173.869 174.900 0.047 0.000 1.423 287 G CA -0.779 44.330 45.100 0.016 0.000 0.843 287 G HN 0.852 nan 8.290 nan 0.000 0.486 288 G N -0.635 108.149 108.800 -0.027 0.000 2.364 288 G HA2 0.535 4.497 3.960 0.003 0.000 0.267 288 G HA3 0.535 4.497 3.960 0.003 0.000 0.267 288 G C -0.211 174.744 174.900 0.092 0.000 1.233 288 G CA 0.496 45.609 45.100 0.022 0.000 0.885 288 G HN 0.834 nan 8.290 nan 0.000 0.490 289 T N 3.046 117.677 114.554 0.128 0.000 2.885 289 T HA 0.582 4.934 4.350 0.003 0.000 0.322 289 T C -2.945 171.843 174.700 0.147 0.000 1.387 289 T CA -1.078 61.135 62.100 0.189 0.000 1.041 289 T CB 2.266 71.327 68.868 0.321 0.000 1.287 289 T HN 0.283 nan 8.240 nan 0.000 0.491 290 P HA 0.312 nan 4.420 nan 0.000 0.265 290 P C -0.585 176.776 177.300 0.103 0.000 1.193 290 P CA -0.067 63.114 63.100 0.135 0.000 0.765 290 P CB 0.497 32.315 31.700 0.196 0.000 0.823 291 V N 1.123 121.086 119.914 0.082 0.000 3.102 291 V HA 0.600 4.722 4.120 0.003 0.000 0.312 291 V C -0.609 175.524 176.094 0.065 0.000 1.135 291 V CA -1.121 61.221 62.300 0.070 0.000 1.022 291 V CB 2.187 34.055 31.823 0.074 0.000 1.056 291 V HN 0.180 nan 8.190 nan 0.000 0.436 292 V N 3.271 123.219 119.914 0.056 0.000 2.370 292 V HA 0.475 4.597 4.120 0.003 0.000 0.283 292 V C -0.160 175.965 176.094 0.051 0.000 1.023 292 V CA -0.346 61.982 62.300 0.047 0.000 0.857 292 V CB 1.119 32.963 31.823 0.034 0.000 0.985 292 V HN 0.734 nan 8.190 nan 0.000 0.443 293 L N 5.245 126.496 121.223 0.047 0.000 2.280 293 L HA 0.843 5.184 4.340 0.003 0.000 0.287 293 L C 0.690 177.559 176.870 -0.001 0.000 1.023 293 L CA 0.059 54.924 54.840 0.041 0.000 0.819 293 L CB 1.347 43.442 42.059 0.060 0.000 1.212 293 L HN 0.803 nan 8.230 nan 0.000 0.420 294 G N 0.880 109.667 108.800 -0.021 0.000 3.058 294 G HA2 0.506 4.467 3.960 0.003 0.000 0.282 294 G HA3 0.506 4.467 3.960 0.003 0.000 0.282 294 G C 0.480 175.271 174.900 -0.181 0.000 1.248 294 G CA 0.215 45.263 45.100 -0.087 0.000 0.822 294 G HN 0.513 nan 8.290 nan 0.000 0.579 295 A N -0.383 122.292 122.820 -0.240 0.000 2.019 295 A HA -0.010 4.312 4.320 0.003 0.000 0.219 295 A C 1.638 179.119 177.584 -0.172 0.000 1.164 295 A CA 1.575 53.395 52.037 -0.362 0.000 0.644 295 A CB -0.335 18.525 19.000 -0.233 0.000 0.805 295 A HN 0.411 nan 8.150 nan 0.000 0.449 296 N N -0.348 118.334 118.700 -0.030 0.000 2.313 296 N HA 0.266 5.008 4.740 0.003 0.000 0.207 296 N C 1.083 176.686 175.510 0.154 0.000 1.141 296 N CA 0.949 54.041 53.050 0.069 0.000 0.830 296 N CB 0.388 38.899 38.487 0.040 0.000 1.008 296 N HN 0.608 nan 8.380 nan 0.000 0.481 297 G N 0.378 109.301 108.800 0.204 0.000 2.509 297 G HA2 -0.306 3.655 3.960 0.003 0.000 0.256 297 G HA3 -0.306 3.655 3.960 0.003 0.000 0.256 297 G C -0.363 174.632 174.900 0.159 0.000 1.152 297 G CA -0.197 45.007 45.100 0.173 0.000 0.951 297 G HN 0.077 nan 8.290 nan 0.000 0.559 298 V N 3.003 123.056 119.914 0.231 0.000 2.381 298 V HA 0.307 4.429 4.120 0.003 0.000 0.257 298 V C 0.951 177.099 176.094 0.089 0.000 1.057 298 V CA 0.621 63.009 62.300 0.147 0.000 1.013 298 V CB 0.212 32.110 31.823 0.124 0.000 1.069 298 V HN 0.559 nan 8.190 nan 0.000 0.484 302 V N 3.162 123.081 119.914 0.009 0.000 2.357 302 V HA 0.491 4.612 4.120 0.003 0.000 0.284 302 V C -0.297 175.798 176.094 0.001 0.000 1.018 302 V CA -0.424 61.883 62.300 0.011 0.000 0.841 302 V CB 1.182 33.000 31.823 -0.008 0.000 0.991 302 V HN 0.581 nan 8.190 nan 0.000 0.437 303 I N 4.218 124.802 120.570 0.023 0.000 2.331 303 I HA 0.363 4.534 4.170 0.003 0.000 0.292 303 I C 0.379 176.487 176.117 -0.016 0.000 0.998 303 I CA -0.153 61.151 61.300 0.006 0.000 1.267 303 I CB 1.312 39.334 38.000 0.037 0.000 1.386 303 I HN 0.656 nan 8.210 nan 0.000 0.476 304 E N 7.596 127.724 120.200 -0.120 0.000 2.081 304 E HA 0.358 4.709 4.350 0.003 0.000 0.276 304 E C -0.920 175.559 176.600 -0.202 0.000 0.950 304 E CA -0.682 55.529 56.400 -0.315 0.000 0.776 304 E CB 0.912 30.317 29.700 -0.493 0.000 1.094 304 E HN 0.525 nan 8.360 nan 0.000 0.402 305 L N 4.128 125.311 121.223 -0.066 0.000 2.456 305 L HA 0.041 4.383 4.340 0.003 0.000 0.272 305 L C 0.661 177.530 176.870 -0.001 0.000 1.189 305 L CA 0.228 55.040 54.840 -0.047 0.000 0.846 305 L CB 0.527 42.473 42.059 -0.188 0.000 1.111 305 L HN 0.576 nan 8.230 nan 0.000 0.475 306 Q N 3.951 123.793 119.800 0.070 0.000 3.027 306 Q HA 0.282 4.624 4.340 0.003 0.000 0.260 306 Q C -0.598 175.488 176.000 0.144 0.000 1.379 306 Q CA -0.196 55.646 55.803 0.065 0.000 1.038 306 Q CB 0.134 28.902 28.738 0.051 0.000 1.578 306 Q HN 0.484 nan 8.270 nan 0.000 0.571 307 L N 1.987 123.294 121.223 0.141 0.000 2.483 307 L HA 0.004 4.345 4.340 0.003 0.000 0.276 307 L C 0.819 177.760 176.870 0.118 0.000 1.213 307 L CA -0.275 54.666 54.840 0.169 0.000 0.843 307 L CB -0.019 42.129 42.059 0.148 0.000 1.107 307 L HN 0.548 nan 8.230 nan 0.000 0.487 308 N N -0.102 118.671 118.700 0.121 0.000 2.364 308 N HA 0.057 4.798 4.740 0.003 0.000 0.264 308 N C 0.786 176.344 175.510 0.079 0.000 1.263 308 N CA -0.131 52.969 53.050 0.083 0.000 0.959 308 N CB 0.413 38.943 38.487 0.072 0.000 1.204 308 N HN 0.566 nan 8.380 nan 0.000 0.550 309 S N -1.095 114.643 115.700 0.062 0.000 2.399 309 S HA -0.166 4.306 4.470 0.003 0.000 0.231 309 S C 1.165 175.809 174.600 0.073 0.000 1.022 309 S CA 0.987 59.224 58.200 0.061 0.000 0.983 309 S CB -0.578 62.650 63.200 0.046 0.000 0.803 309 S HN 0.617 nan 8.310 nan 0.000 0.480 310 E N 1.726 121.971 120.200 0.074 0.000 2.072 310 E HA -0.031 4.320 4.350 0.003 0.000 0.191 310 E C 2.143 178.802 176.600 0.098 0.000 0.985 310 E CA 1.471 57.919 56.400 0.079 0.000 0.801 310 E CB -0.321 29.422 29.700 0.072 0.000 0.750 310 E HN 0.741 nan 8.360 nan 0.000 0.452 311 E N 0.581 120.848 120.200 0.113 0.000 2.072 311 E HA -0.179 4.173 4.350 0.003 0.000 0.191 311 E C 1.955 178.642 176.600 0.145 0.000 0.985 311 E CA 1.045 57.525 56.400 0.134 0.000 0.801 311 E CB -0.063 29.731 29.700 0.156 0.000 0.750 311 E HN 0.086 nan 8.360 nan 0.000 0.452 312 K N 0.973 121.452 120.400 0.131 0.000 2.097 312 K HA -0.140 4.182 4.320 0.003 0.000 0.206 312 K C 2.097 178.806 176.600 0.181 0.000 1.049 312 K CA 1.162 57.538 56.287 0.148 0.000 0.933 312 K CB -0.099 32.466 32.500 0.109 0.000 0.717 312 K HN 0.099 nan 8.250 nan 0.000 0.442 313 A N 1.537 124.438 122.820 0.134 0.000 1.908 313 A HA -0.167 4.154 4.320 0.003 0.000 0.218 313 A C 1.880 179.535 177.584 0.119 0.000 1.181 313 A CA 1.530 53.638 52.037 0.119 0.000 0.627 313 A CB -0.344 18.707 19.000 0.086 0.000 0.818 313 A HN 0.195 nan 8.150 nan 0.000 0.445 314 K N -1.237 119.232 120.400 0.114 0.000 2.057 314 K HA -0.052 4.269 4.320 0.003 0.000 0.206 314 K C 1.700 178.342 176.600 0.069 0.000 1.050 314 K CA 1.060 57.394 56.287 0.078 0.000 0.935 314 K CB -0.724 31.819 32.500 0.072 0.000 0.715 314 K HN 0.528 nan 8.250 nan 0.000 0.439 315 F N 3.077 123.006 119.950 -0.034 0.000 2.095 315 F HA -0.238 4.290 4.527 0.003 0.000 0.298 315 F C 1.647 177.402 175.800 -0.074 0.000 1.104 315 F CA 1.707 59.648 58.000 -0.097 0.000 1.232 315 F CB -0.073 38.843 39.000 -0.139 0.000 0.987 315 F HN 0.055 nan 8.300 nan 0.000 0.475 316 D N 0.222 120.791 120.400 0.281 0.000 2.123 316 D HA -0.186 4.455 4.640 0.003 0.000 0.196 316 D C 2.154 178.488 176.300 0.057 0.000 0.992 316 D CA 1.549 55.692 54.000 0.238 0.000 0.833 316 D CB -0.469 40.491 40.800 0.266 0.000 0.954 316 D HN 0.489 nan 8.370 nan 0.000 0.455 317 E N 0.527 120.741 120.200 0.024 0.000 2.077 317 E HA -0.139 4.213 4.350 0.003 0.000 0.193 317 E C 2.102 178.649 176.600 -0.089 0.000 0.989 317 E CA 0.970 57.358 56.400 -0.019 0.000 0.800 317 E CB -0.037 29.658 29.700 -0.010 0.000 0.746 317 E HN 0.209 nan 8.360 nan 0.000 0.452 318 A N 1.537 124.255 122.820 -0.170 0.000 1.877 318 A HA -0.175 4.147 4.320 0.003 0.000 0.216 318 A C 2.143 179.569 177.584 -0.264 0.000 1.186 318 A CA 1.057 52.944 52.037 -0.250 0.000 0.620 318 A CB -0.417 18.346 19.000 -0.395 0.000 0.822 318 A HN 0.108 nan 8.150 nan 0.000 0.443 319 I N 0.166 120.530 120.570 -0.343 0.000 2.226 319 I HA -0.251 3.920 4.170 0.003 0.000 0.245 319 I C 2.922 178.961 176.117 -0.130 0.000 1.100 319 I CA 1.447 62.567 61.300 -0.301 0.000 1.374 319 I CB -1.644 36.041 38.000 -0.526 0.000 1.057 319 I HN 0.371 nan 8.210 nan 0.000 0.413 320 A N 0.405 123.181 122.820 -0.073 0.000 1.933 320 A HA -0.248 4.073 4.320 0.003 0.000 0.218 320 A C 2.294 179.857 177.584 -0.035 0.000 1.175 320 A CA 1.995 54.022 52.037 -0.017 0.000 0.628 320 A CB -0.535 18.469 19.000 0.007 0.000 0.814 320 A HN 0.415 nan 8.150 nan 0.000 0.444 321 E N -0.279 119.884 120.200 -0.062 0.000 2.072 321 E HA -0.098 4.254 4.350 0.003 0.000 0.191 321 E C 1.984 178.546 176.600 -0.063 0.000 0.985 321 E CA 1.923 58.285 56.400 -0.063 0.000 0.801 321 E CB -0.644 29.008 29.700 -0.080 0.000 0.750 321 E HN 0.482 nan 8.360 nan 0.000 0.452 322 T N 0.743 115.251 114.554 -0.076 0.000 2.720 322 T HA -0.144 4.208 4.350 0.003 0.000 0.268 322 T C 1.683 176.364 174.700 -0.030 0.000 1.037 322 T CA 1.685 63.750 62.100 -0.058 0.000 1.144 322 T CB -0.180 68.648 68.868 -0.067 0.000 0.864 322 T HN 0.187 nan 8.240 nan 0.000 0.444 323 K N 0.537 120.925 120.400 -0.020 0.000 2.097 323 K HA -0.032 4.290 4.320 0.003 0.000 0.206 323 K C 2.563 179.162 176.600 -0.002 0.000 1.049 323 K CA 0.831 57.120 56.287 0.004 0.000 0.933 323 K CB -0.133 32.379 32.500 0.021 0.000 0.717 323 K HN 0.184 nan 8.250 nan 0.000 0.442 324 R N 1.005 121.498 120.500 -0.011 0.000 2.083 324 R HA -0.105 4.237 4.340 0.003 0.000 0.237 324 R C 2.177 178.466 176.300 -0.018 0.000 1.137 324 R CA 1.634 57.726 56.100 -0.013 0.000 0.951 324 R CB -0.093 30.195 30.300 -0.019 0.000 0.851 324 R HN 0.167 nan 8.270 nan 0.000 0.434 325 M N 0.228 119.812 119.600 -0.027 0.000 2.254 325 M HA -0.109 4.373 4.480 0.003 0.000 0.265 325 M C 2.359 178.646 176.300 -0.021 0.000 1.066 325 M CA 1.292 56.574 55.300 -0.030 0.000 1.123 325 M CB -0.164 32.409 32.600 -0.045 0.000 1.388 325 M HN 0.113 nan 8.290 nan 0.000 0.425 326 K N 0.931 121.323 120.400 -0.014 0.000 2.097 326 K HA -0.138 4.183 4.320 0.003 0.000 0.206 326 K C 1.925 178.526 176.600 0.001 0.000 1.049 326 K CA 1.460 57.744 56.287 -0.005 0.000 0.933 326 K CB -0.029 32.474 32.500 0.005 0.000 0.717 326 K HN 0.274 nan 8.250 nan 0.000 0.442 327 A N 1.216 124.037 122.820 0.001 0.000 1.933 327 A HA -0.099 4.222 4.320 0.003 0.000 0.218 327 A C 1.988 179.572 177.584 -0.000 0.000 1.175 327 A CA 1.156 53.195 52.037 0.004 0.000 0.628 327 A CB -0.460 18.543 19.000 0.004 0.000 0.814 327 A HN 0.325 nan 8.150 nan 0.000 0.444 328 L N -0.883 120.337 121.223 -0.006 0.000 2.552 328 L HA 0.115 4.457 4.340 0.003 0.000 0.227 328 L C 1.546 178.412 176.870 -0.007 0.000 1.146 328 L CA 0.105 54.941 54.840 -0.007 0.000 0.858 328 L CB -0.624 41.427 42.059 -0.013 0.000 0.969 328 L HN 0.430 nan 8.230 nan 0.000 0.451 329 A N 0.000 122.816 122.820 -0.006 0.000 2.254 329 A HA 0.000 4.322 4.320 0.003 0.000 0.244 329 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 329 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486