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 3nxg_1_D DATA FIRST_RESID 24 DATA SEQUENCE VEVLEVKTGV DSITEVECFL TPEMGDPDEH LRGFSKSISI SDTFESDSPN DATA SEQUENCE RDMLPCYSVA RIPLPNLXXX XXXXXILMWE AVTLKTEVIG VTSLMNVHSN DATA SEQUENCE GQATHDNGAG KPVQGTSFHF FSVGGEALEL QGVLFNYRTK YPDGTIFPKN DATA SEQUENCE ATVQSQVMNT EHKAYLDKNK AYPVECWVPD PTRNENTRYF GTLTGGENVP DATA SEQUENCE PVLHITNTAT TVLLDEFGVG PLCKGDNLYL SAVDVCGMFT NRSGSQQWRG DATA SEQUENCE LSRYFKVQLR KRRVKN 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.070 176.094 -0.040 0.000 1.182 24 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 24 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 25 E N 2.696 122.873 120.200 -0.039 0.000 2.313 25 E HA 0.648 4.996 4.350 -0.004 0.000 0.276 25 E C -0.415 176.163 176.600 -0.037 0.000 1.031 25 E CA -0.058 56.316 56.400 -0.043 0.000 0.857 25 E CB 1.694 31.371 29.700 -0.038 0.000 1.040 25 E HN 1.924 nan 8.360 nan 0.000 0.408 26 V N 4.276 124.166 119.914 -0.040 0.000 2.383 26 V HA 0.320 4.437 4.120 -0.004 0.000 0.275 26 V C 0.294 176.376 176.094 -0.020 0.000 1.036 26 V CA -0.606 61.678 62.300 -0.027 0.000 0.889 26 V CB 0.688 32.499 31.823 -0.020 0.000 0.985 26 V HN 0.756 nan 8.190 nan 0.000 0.459 27 L N 3.124 124.336 121.223 -0.019 0.000 2.783 27 L HA 0.579 4.916 4.340 -0.004 0.000 0.205 27 L C 0.777 177.641 176.870 -0.010 0.000 1.985 27 L CA -0.322 54.509 54.840 -0.016 0.000 2.546 27 L CB 0.164 42.210 42.059 -0.021 0.000 2.829 27 L HN 0.747 nan 8.230 nan 0.000 0.614 28 E N 0.733 120.925 120.200 -0.013 0.000 2.349 28 E HA 0.187 4.534 4.350 -0.004 0.000 0.265 28 E C -0.789 175.802 176.600 -0.015 0.000 1.064 28 E CA -0.409 55.985 56.400 -0.009 0.000 0.886 28 E CB 1.183 30.877 29.700 -0.010 0.000 1.036 28 E HN 0.108 nan 8.360 nan 0.000 0.413 29 V N 3.150 123.061 119.914 -0.006 0.000 2.555 29 V HA 0.054 4.171 4.120 -0.004 0.000 0.286 29 V C 0.926 177.010 176.094 -0.018 0.000 1.044 29 V CA -0.337 61.958 62.300 -0.008 0.000 1.026 29 V CB 0.722 32.552 31.823 0.012 0.000 0.981 29 V HN 0.525 nan 8.190 nan 0.000 0.480 30 K N 3.396 123.773 120.400 -0.039 0.000 2.326 30 K HA 0.302 4.619 4.320 -0.004 0.000 0.275 30 K C 0.420 177.010 176.600 -0.018 0.000 1.018 30 K CA 0.000 56.262 56.287 -0.043 0.000 0.962 30 K CB 1.216 33.666 32.500 -0.084 0.000 0.953 30 K HN 0.951 nan 8.250 nan 0.000 0.475 31 T N -1.809 112.739 114.554 -0.010 0.000 2.919 31 T HA 0.785 5.132 4.350 -0.004 0.000 0.282 31 T C 0.375 175.080 174.700 0.007 0.000 1.020 31 T CA -0.244 61.859 62.100 0.005 0.000 0.994 31 T CB 1.843 70.716 68.868 0.007 0.000 1.180 31 T HN 0.764 nan 8.240 nan 0.000 0.566 32 G N -0.858 107.952 108.800 0.016 0.000 2.570 32 G HA2 0.002 3.959 3.960 -0.004 0.000 0.686 32 G HA3 0.002 3.959 3.960 -0.004 0.000 0.686 32 G C 0.339 175.258 174.900 0.032 0.000 1.257 32 G CA -0.361 44.750 45.100 0.019 0.000 0.846 32 G HN 1.199 nan 8.290 nan 0.000 0.627 33 V N 0.561 120.494 119.914 0.032 0.000 2.332 33 V HA -0.139 3.979 4.120 -0.004 0.000 0.248 33 V C 2.470 178.600 176.094 0.060 0.000 1.055 33 V CA 2.909 65.234 62.300 0.041 0.000 1.038 33 V CB -0.551 31.291 31.823 0.032 0.000 0.651 33 V HN 0.961 nan 8.190 nan 0.000 0.450 34 D N 0.068 120.505 120.400 0.061 0.000 2.328 34 D HA -0.046 4.591 4.640 -0.004 0.000 0.226 34 D C 1.731 178.107 176.300 0.127 0.000 1.066 34 D CA 0.925 54.979 54.000 0.091 0.000 0.861 34 D CB -0.287 40.554 40.800 0.068 0.000 0.912 34 D HN 0.588 nan 8.370 nan 0.000 0.521 35 S N -0.816 114.944 115.700 0.099 0.000 2.631 35 S HA 0.216 4.683 4.470 -0.004 0.000 0.217 35 S C 0.395 175.128 174.600 0.223 0.000 0.958 35 S CA -0.600 57.648 58.200 0.079 0.000 0.920 35 S CB -0.303 62.911 63.200 0.023 0.000 0.776 35 S HN 0.165 nan 8.310 nan 0.000 0.517 36 I N 0.306 121.051 120.570 0.292 0.000 2.730 36 I HA 0.621 4.789 4.170 -0.004 0.000 0.298 36 I C -0.371 175.873 176.117 0.211 0.000 1.089 36 I CA 0.108 61.584 61.300 0.293 0.000 1.041 36 I CB 2.514 40.600 38.000 0.143 0.000 1.235 36 I HN 0.124 nan 8.210 nan 0.000 0.423 37 T N 4.459 119.022 114.554 0.015 0.000 2.816 37 T HA 0.492 4.839 4.350 -0.004 0.000 0.299 37 T C -1.855 172.720 174.700 -0.208 0.000 1.230 37 T CA -0.530 61.434 62.100 -0.228 0.000 1.007 37 T CB 1.436 69.901 68.868 -0.672 0.000 1.289 37 T HN 0.664 nan 8.240 nan 0.000 0.508 38 E N 1.583 121.668 120.200 -0.192 0.000 2.272 38 E HA 0.652 4.999 4.350 -0.004 0.000 0.269 38 E C -1.756 174.750 176.600 -0.157 0.000 0.877 38 E CA -0.696 55.623 56.400 -0.135 0.000 0.755 38 E CB 1.949 31.608 29.700 -0.068 0.000 1.192 38 E HN 0.379 nan 8.360 nan 0.000 0.422 39 V N 3.720 123.546 119.914 -0.147 0.000 2.495 39 V HA 0.421 4.538 4.120 -0.004 0.000 0.298 39 V C -0.609 175.415 176.094 -0.117 0.000 1.031 39 V CA -0.530 61.683 62.300 -0.146 0.000 0.871 39 V CB 1.704 33.423 31.823 -0.174 0.000 0.988 39 V HN 0.732 nan 8.190 nan 0.000 0.432 40 E N 3.742 123.884 120.200 -0.096 0.000 2.263 40 E HA 0.727 5.075 4.350 -0.004 0.000 0.268 40 E C -1.131 175.440 176.600 -0.050 0.000 0.884 40 E CA -0.377 55.975 56.400 -0.081 0.000 0.766 40 E CB 1.965 31.681 29.700 0.027 0.000 1.196 40 E HN 0.990 nan 8.360 nan 0.000 0.416 41 C N 1.438 120.701 119.300 -0.061 0.000 3.249 41 C HA 0.794 5.252 4.460 -0.004 0.000 0.350 41 C C -1.719 173.365 174.990 0.156 0.000 1.431 41 C CA -1.227 57.789 59.018 -0.003 0.000 1.209 41 C CB 0.076 27.719 27.740 -0.162 0.000 1.546 41 C HN 0.718 nan 8.230 nan 0.000 0.450 42 F N -0.108 119.909 119.950 0.112 0.000 2.551 42 F HA 0.893 5.418 4.527 -0.005 0.000 0.316 42 F C -1.369 174.514 175.800 0.137 0.000 1.089 42 F CA -1.349 56.753 58.000 0.170 0.000 0.915 42 F CB 0.885 39.980 39.000 0.158 0.000 1.186 42 F HN 0.471 nan 8.300 nan 0.000 0.456 43 L N 3.317 124.733 121.223 0.321 0.000 2.287 43 L HA 0.478 4.816 4.340 -0.004 0.000 0.287 43 L C 0.306 177.358 176.870 0.304 0.000 1.022 43 L CA -0.359 54.607 54.840 0.211 0.000 0.814 43 L CB 1.694 43.892 42.059 0.232 0.000 1.217 43 L HN 0.925 nan 8.230 nan 0.000 0.420 44 T N 1.899 116.616 114.554 0.271 0.000 2.899 44 T HA 0.507 4.854 4.350 -0.004 0.000 0.295 44 T C -2.406 172.397 174.700 0.172 0.000 1.033 44 T CA -1.499 60.751 62.100 0.250 0.000 1.084 44 T CB 0.848 69.859 68.868 0.237 0.000 0.979 44 T HN 0.335 nan 8.240 nan 0.000 0.532 45 P HA 0.317 nan 4.420 nan 0.000 0.277 45 P C -0.712 176.644 177.300 0.094 0.000 1.240 45 P CA -0.405 62.757 63.100 0.103 0.000 0.798 45 P CB 0.644 32.383 31.700 0.066 0.000 0.979 46 E N 2.687 122.937 120.200 0.083 0.000 2.683 46 E HA 0.217 4.564 4.350 -0.004 0.000 0.224 46 E C 0.447 177.086 176.600 0.066 0.000 1.046 46 E CA -0.526 55.924 56.400 0.084 0.000 0.811 46 E CB 0.890 30.648 29.700 0.097 0.000 1.296 46 E HN 0.355 nan 8.360 nan 0.000 0.421 47 M N -0.501 119.145 119.600 0.077 0.000 2.509 47 M HA 0.175 4.652 4.480 -0.004 0.000 0.250 47 M C 1.195 177.573 176.300 0.130 0.000 1.132 47 M CA 0.644 55.995 55.300 0.085 0.000 1.080 47 M CB 0.199 32.865 32.600 0.110 0.000 1.408 47 M HN 0.598 nan 8.290 nan 0.000 0.484 48 G N -0.282 108.594 108.800 0.125 0.000 2.905 48 G HA2 -0.160 3.797 3.960 -0.004 0.000 0.196 48 G HA3 -0.160 3.797 3.960 -0.004 0.000 0.196 48 G C -0.355 174.619 174.900 0.123 0.000 1.044 48 G CA -0.228 44.949 45.100 0.129 0.000 0.778 48 G HN 0.320 nan 8.290 nan 0.000 0.474 49 D N 0.775 121.262 120.400 0.144 0.000 2.904 49 D HA -0.124 4.514 4.640 -0.004 0.000 0.231 49 D C -0.840 175.519 176.300 0.098 0.000 1.185 49 D CA 1.149 55.227 54.000 0.130 0.000 0.783 49 D CB -0.525 40.336 40.800 0.103 0.000 0.961 49 D HN 0.482 nan 8.370 nan 0.000 0.409 50 P HA -0.109 nan 4.420 nan 0.000 0.223 50 P C 0.329 177.655 177.300 0.044 0.000 1.151 50 P CA 1.422 64.567 63.100 0.074 0.000 0.787 50 P CB 0.445 32.193 31.700 0.080 0.000 0.788 51 D N -1.847 118.573 120.400 0.033 0.000 2.752 51 D HA 0.003 4.640 4.640 -0.004 0.000 0.313 51 D C 0.792 177.060 176.300 -0.053 0.000 1.225 51 D CA -0.727 53.269 54.000 -0.008 0.000 0.976 51 D CB -0.014 40.786 40.800 0.001 0.000 1.443 51 D HN -0.038 nan 8.370 nan 0.000 0.515 52 E N -1.103 118.993 120.200 -0.173 0.000 2.472 52 E HA -0.175 4.173 4.350 -0.004 0.000 0.200 52 E C 0.288 176.695 176.600 -0.322 0.000 1.046 52 E CA 0.854 57.094 56.400 -0.267 0.000 0.871 52 E CB -0.370 29.113 29.700 -0.362 0.000 0.806 52 E HN 0.432 nan 8.360 nan 0.000 0.533 53 H N -0.097 118.974 119.070 0.000 0.000 2.755 53 H HA 0.289 4.842 4.556 -0.005 0.000 0.273 53 H C 0.776 176.088 175.328 -0.026 0.000 1.055 53 H CA 0.088 56.126 56.048 -0.017 0.000 1.191 53 H CB 0.775 30.510 29.762 -0.045 0.000 1.536 53 H HN 0.156 nan 8.280 nan 0.000 0.529 54 L N 1.498 122.772 121.223 0.084 0.000 3.218 54 L HA 0.232 4.570 4.340 -0.004 0.000 0.279 54 L C 0.544 177.566 176.870 0.254 0.000 1.287 54 L CA -0.449 54.442 54.840 0.086 0.000 1.024 54 L CB 0.537 42.587 42.059 -0.015 0.000 1.409 54 L HN -0.130 nan 8.230 nan 0.000 0.580 55 R N 0.879 121.503 120.500 0.207 0.000 2.522 55 R HA 0.310 4.647 4.340 -0.004 0.000 0.284 55 R C 1.225 177.673 176.300 0.248 0.000 1.032 55 R CA 1.451 57.664 56.100 0.190 0.000 1.049 55 R CB 0.318 30.695 30.300 0.128 0.000 0.956 55 R HN 0.373 nan 8.270 nan 0.000 0.422 56 G N 2.579 111.482 108.800 0.171 0.000 2.213 56 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.236 56 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.236 56 G C -0.215 174.636 174.900 -0.082 0.000 0.991 56 G CA -0.042 45.075 45.100 0.028 0.000 0.629 56 G HN 0.484 nan 8.290 nan 0.000 0.517 57 F N 1.618 121.618 119.950 0.083 0.000 2.538 57 F HA 0.701 5.225 4.527 -0.005 0.000 0.325 57 F C 0.951 176.837 175.800 0.142 0.000 1.066 57 F CA -0.270 57.799 58.000 0.114 0.000 0.946 57 F CB 2.014 41.064 39.000 0.084 0.000 1.199 57 F HN 0.235 nan 8.300 nan 0.000 0.473 58 S N 0.971 116.904 115.700 0.389 0.000 2.693 58 S HA 0.459 4.926 4.470 -0.004 0.000 0.276 58 S C -0.399 174.353 174.600 0.252 0.000 1.192 58 S CA -0.918 57.474 58.200 0.320 0.000 0.994 58 S CB 1.362 64.826 63.200 0.440 0.000 1.012 58 S HN 0.555 nan 8.310 nan 0.000 0.550 59 K N 1.085 121.595 120.400 0.184 0.000 2.414 59 K HA 0.209 4.526 4.320 -0.004 0.000 0.272 59 K C -0.114 176.545 176.600 0.099 0.000 0.993 59 K CA 0.287 56.647 56.287 0.122 0.000 0.964 59 K CB 0.014 32.570 32.500 0.093 0.000 0.925 59 K HN 0.633 nan 8.250 nan 0.000 0.487 60 S N 3.276 119.011 115.700 0.058 0.000 2.558 60 S HA 0.019 4.487 4.470 -0.004 0.000 0.291 60 S C 0.178 174.771 174.600 -0.012 0.000 1.306 60 S CA -0.352 57.854 58.200 0.011 0.000 1.056 60 S CB 0.020 63.219 63.200 -0.002 0.000 0.836 60 S HN 0.368 nan 8.310 nan 0.000 0.504 61 I N 3.162 123.690 120.570 -0.070 0.000 2.471 61 I HA 0.158 4.326 4.170 -0.004 0.000 0.286 61 I C 0.743 176.826 176.117 -0.056 0.000 1.079 61 I CA 0.288 61.544 61.300 -0.075 0.000 1.398 61 I CB 0.145 38.044 38.000 -0.168 0.000 1.403 61 I HN 0.424 nan 8.210 nan 0.000 0.530 62 S N 6.939 122.619 115.700 -0.033 0.000 2.549 62 S HA 0.683 5.151 4.470 -0.004 0.000 0.297 62 S C -0.071 174.510 174.600 -0.032 0.000 1.115 62 S CA -0.573 57.608 58.200 -0.031 0.000 1.059 62 S CB 1.934 65.121 63.200 -0.021 0.000 1.046 62 S HN 0.349 nan 8.310 nan 0.000 0.506 63 I N 2.367 122.920 120.570 -0.029 0.000 2.378 63 I HA 0.294 4.462 4.170 -0.004 0.000 0.291 63 I C 0.589 176.699 176.117 -0.012 0.000 0.992 63 I CA -0.520 60.768 61.300 -0.021 0.000 1.154 63 I CB 1.739 39.731 38.000 -0.014 0.000 1.315 63 I HN 0.638 nan 8.210 nan 0.000 0.448 64 S N 2.621 118.315 115.700 -0.011 0.000 2.585 64 S HA 0.120 4.587 4.470 -0.004 0.000 0.273 64 S C 0.490 175.104 174.600 0.024 0.000 1.339 64 S CA -0.473 57.724 58.200 -0.005 0.000 1.028 64 S CB 1.291 64.478 63.200 -0.022 0.000 0.906 64 S HN 0.580 nan 8.310 nan 0.000 0.528 65 D N 0.976 121.387 120.400 0.018 0.000 2.144 65 D HA 0.092 4.729 4.640 -0.004 0.000 0.200 65 D C 1.084 177.413 176.300 0.048 0.000 0.978 65 D CA 1.762 55.776 54.000 0.024 0.000 0.833 65 D CB -0.092 40.713 40.800 0.008 0.000 0.961 65 D HN 0.869 nan 8.370 nan 0.000 0.470 66 T N -4.071 110.523 114.554 0.067 0.000 2.841 66 T HA 0.281 4.629 4.350 -0.004 0.000 0.296 66 T C 0.578 175.407 174.700 0.215 0.000 1.166 66 T CA -0.776 61.389 62.100 0.109 0.000 1.007 66 T CB 0.607 69.505 68.868 0.050 0.000 1.253 66 T HN -0.276 nan 8.240 nan 0.000 0.511 67 F N 1.894 121.819 119.950 -0.042 0.000 2.134 67 F HA -0.005 4.520 4.527 -0.004 0.000 0.299 67 F C 2.751 178.481 175.800 -0.116 0.000 1.097 67 F CA 1.785 59.747 58.000 -0.063 0.000 1.264 67 F CB -0.475 38.486 39.000 -0.065 0.000 1.001 67 F HN 0.821 nan 8.300 nan 0.000 0.479 68 E N -0.282 119.966 120.200 0.081 0.000 2.268 68 E HA -0.159 4.188 4.350 -0.004 0.000 0.195 68 E C 1.687 178.248 176.600 -0.065 0.000 0.995 68 E CA 1.490 57.867 56.400 -0.038 0.000 0.836 68 E CB -0.950 28.732 29.700 -0.030 0.000 0.763 68 E HN 0.444 nan 8.360 nan 0.000 0.491 69 S N 0.357 116.035 115.700 -0.036 0.000 2.556 69 S HA 0.005 4.472 4.470 -0.004 0.000 0.216 69 S C 0.325 174.874 174.600 -0.085 0.000 0.970 69 S CA -0.215 57.952 58.200 -0.054 0.000 0.912 69 S CB -0.136 63.047 63.200 -0.028 0.000 0.790 69 S HN 0.042 nan 8.310 nan 0.000 0.504 70 D N 2.481 122.811 120.400 -0.118 0.000 2.412 70 D HA 0.255 4.893 4.640 -0.004 0.000 0.257 70 D C -0.532 175.629 176.300 -0.232 0.000 1.217 70 D CA 0.606 54.501 54.000 -0.174 0.000 0.897 70 D CB 0.544 41.200 40.800 -0.239 0.000 1.132 70 D HN 0.201 nan 8.370 nan 0.000 0.493 71 S N 4.767 120.349 115.700 -0.196 0.000 2.486 71 S HA 0.285 4.753 4.470 -0.004 0.000 0.144 71 S C -2.755 171.751 174.600 -0.157 0.000 1.542 71 S CA -1.093 56.986 58.200 -0.202 0.000 1.262 71 S CB 0.383 63.500 63.200 -0.138 0.000 1.462 71 S HN 0.336 nan 8.310 nan 0.000 0.381 72 P HA 0.252 nan 4.420 nan 0.000 0.271 72 P C -0.402 176.874 177.300 -0.040 0.000 1.216 72 P CA -0.314 62.735 63.100 -0.086 0.000 0.771 72 P CB 0.383 32.043 31.700 -0.067 0.000 0.864 73 N N 1.971 120.669 118.700 -0.003 0.000 2.482 73 N HA 0.042 4.779 4.740 -0.004 0.000 0.260 73 N C 1.463 177.005 175.510 0.053 0.000 1.236 73 N CA -0.220 52.842 53.050 0.021 0.000 0.938 73 N CB 0.406 38.908 38.487 0.025 0.000 1.128 73 N HN 0.436 nan 8.380 nan 0.000 0.448 74 R N 0.816 121.353 120.500 0.061 0.000 2.091 74 R HA -0.176 4.161 4.340 -0.004 0.000 0.238 74 R C 0.412 176.766 176.300 0.091 0.000 1.136 74 R CA 1.851 58.001 56.100 0.082 0.000 0.959 74 R CB -0.111 30.235 30.300 0.077 0.000 0.856 74 R HN 0.672 nan 8.270 nan 0.000 0.437 75 D N -0.536 119.914 120.400 0.084 0.000 2.378 75 D HA -0.158 4.479 4.640 -0.004 0.000 0.227 75 D C 1.514 177.890 176.300 0.127 0.000 1.012 75 D CA 0.619 54.678 54.000 0.098 0.000 0.905 75 D CB -0.133 40.717 40.800 0.084 0.000 0.895 75 D HN 0.317 nan 8.370 nan 0.000 0.532 76 M N -0.227 119.450 119.600 0.128 0.000 2.428 76 M HA 0.214 4.691 4.480 -0.004 0.000 0.239 76 M C -0.370 176.065 176.300 0.226 0.000 1.121 76 M CA 0.061 55.465 55.300 0.173 0.000 1.019 76 M CB 0.449 33.123 32.600 0.123 0.000 1.485 76 M HN -0.095 nan 8.290 nan 0.000 0.484 77 L N 1.996 123.314 121.223 0.158 0.000 2.295 77 L HA 0.455 4.792 4.340 -0.004 0.000 0.281 77 L C -2.372 174.525 176.870 0.046 0.000 1.018 77 L CA -2.046 52.860 54.840 0.111 0.000 0.841 77 L CB 0.902 43.035 42.059 0.123 0.000 1.218 77 L HN -0.120 nan 8.230 nan 0.000 0.424 78 P HA 0.075 nan 4.420 nan 0.000 0.269 78 P C -0.745 176.521 177.300 -0.058 0.000 1.209 78 P CA -0.210 62.822 63.100 -0.113 0.000 0.776 78 P CB 0.707 32.202 31.700 -0.342 0.000 0.876 79 C N 2.003 121.309 119.300 0.011 0.000 2.667 79 C HA 0.419 4.877 4.460 -0.004 0.000 0.323 79 C C -0.168 174.886 174.990 0.106 0.000 1.214 79 C CA -0.483 58.599 59.018 0.107 0.000 1.721 79 C CB 0.543 28.378 27.740 0.158 0.000 2.275 79 C HN 0.501 nan 8.230 nan 0.000 0.491 80 Y N 1.301 121.673 120.300 0.120 0.000 2.597 80 Y HA 0.199 4.746 4.550 -0.005 0.000 0.336 80 Y C 1.127 177.106 175.900 0.132 0.000 1.216 80 Y CA 1.007 59.181 58.100 0.123 0.000 1.463 80 Y CB 0.511 39.015 38.460 0.073 0.000 1.303 80 Y HN 0.612 nan 8.280 nan 0.000 0.576 81 S N 2.113 117.988 115.700 0.293 0.000 2.541 81 S HA 0.638 5.106 4.470 -0.004 0.000 0.283 81 S C -0.940 173.788 174.600 0.213 0.000 1.196 81 S CA -0.788 57.544 58.200 0.220 0.000 1.062 81 S CB 1.695 65.012 63.200 0.195 0.000 1.009 81 S HN 0.467 nan 8.310 nan 0.000 0.502 82 V N 1.411 121.402 119.914 0.127 0.000 2.932 82 V HA 0.867 4.984 4.120 -0.004 0.000 0.307 82 V C -1.463 174.620 176.094 -0.019 0.000 1.147 82 V CA -0.497 61.846 62.300 0.072 0.000 0.951 82 V CB 1.817 33.696 31.823 0.094 0.000 1.031 82 V HN 1.070 nan 8.190 nan 0.000 0.426 83 A N 5.998 128.753 122.820 -0.108 0.000 2.398 83 A HA 0.856 5.174 4.320 -0.004 0.000 0.301 83 A C -0.753 176.651 177.584 -0.302 0.000 1.041 83 A CA -0.805 51.117 52.037 -0.191 0.000 0.711 83 A CB 1.565 20.427 19.000 -0.230 0.000 1.240 83 A HN 0.961 nan 8.150 nan 0.000 0.420 84 R N 2.721 122.995 120.500 -0.378 0.000 2.255 84 R HA 0.648 4.985 4.340 -0.004 0.000 0.326 84 R C -1.589 174.475 176.300 -0.394 0.000 0.986 84 R CA -0.382 55.349 56.100 -0.615 0.000 0.847 84 R CB 0.445 30.281 30.300 -0.772 0.000 1.111 84 R HN 0.647 nan 8.270 nan 0.000 0.452 85 I N 7.223 127.579 120.570 -0.356 0.000 2.362 85 I HA 0.345 4.512 4.170 -0.004 0.000 0.289 85 I C -2.100 173.892 176.117 -0.208 0.000 0.994 85 I CA -2.698 58.451 61.300 -0.251 0.000 1.158 85 I CB 2.086 39.946 38.000 -0.234 0.000 1.315 85 I HN 0.479 nan 8.210 nan 0.000 0.451 86 P HA 0.248 nan 4.420 nan 0.000 0.271 86 P C -0.791 176.434 177.300 -0.126 0.000 1.216 86 P CA -0.046 62.984 63.100 -0.116 0.000 0.771 86 P CB 0.587 32.234 31.700 -0.087 0.000 0.864 87 L N 4.697 125.858 121.223 -0.102 0.000 2.331 87 L HA 0.547 4.885 4.340 -0.004 0.000 0.268 87 L C -2.044 174.809 176.870 -0.028 0.000 1.015 87 L CA -2.634 52.092 54.840 -0.190 0.000 0.807 87 L CB 0.681 42.543 42.059 -0.329 0.000 1.293 87 L HN 0.171 nan 8.230 nan 0.000 0.451 88 P HA -0.009 nan 4.420 nan 0.000 0.264 88 P C -0.911 176.594 177.300 0.340 0.000 1.193 88 P CA -0.074 63.142 63.100 0.192 0.000 0.763 88 P CB 0.187 32.052 31.700 0.275 0.000 0.810 89 N N 3.200 122.008 118.700 0.180 0.000 2.411 89 N HA 0.041 4.778 4.740 -0.004 0.000 0.261 89 N C -0.621 174.957 175.510 0.113 0.000 1.248 89 N CA 0.520 53.649 53.050 0.132 0.000 0.885 89 N CB 0.032 38.560 38.487 0.069 0.000 1.062 89 N HN 0.259 nan 8.380 nan 0.000 0.471 100 L N 5.973 127.132 121.223 -0.107 0.000 2.322 100 L HA 0.707 5.044 4.340 -0.004 0.000 0.279 100 L C -0.478 176.287 176.870 -0.176 0.000 1.036 100 L CA -0.550 54.193 54.840 -0.163 0.000 0.807 100 L CB 1.727 43.647 42.059 -0.232 0.000 1.226 100 L HN 0.501 nan 8.230 nan 0.000 0.433 101 M N 1.194 120.690 119.600 -0.174 0.000 2.457 101 M HA 0.324 4.802 4.480 -0.004 0.000 0.300 101 M C -1.419 174.803 176.300 -0.131 0.000 1.141 101 M CA -0.423 54.808 55.300 -0.115 0.000 0.901 101 M CB 2.428 35.017 32.600 -0.018 0.000 1.687 101 M HN 0.386 nan 8.290 nan 0.000 0.449 102 W N 1.897 123.201 121.300 0.008 0.000 2.253 102 W HA 0.209 4.867 4.660 -0.004 0.000 0.322 102 W C 0.421 176.951 176.519 0.017 0.000 1.342 102 W CA 0.141 57.492 57.345 0.010 0.000 1.218 102 W CB 0.331 29.794 29.460 0.006 0.000 1.205 102 W HN 0.495 nan 8.180 nan 0.000 0.551 103 E N 2.739 123.117 120.200 0.297 0.000 2.145 103 E HA 0.541 4.889 4.350 -0.004 0.000 0.270 103 E C -0.783 175.923 176.600 0.177 0.000 0.906 103 E CA -0.797 55.713 56.400 0.183 0.000 0.761 103 E CB 1.068 30.841 29.700 0.122 0.000 1.116 103 E HN 0.483 nan 8.360 nan 0.000 0.408 104 A N 3.992 126.894 122.820 0.137 0.000 2.354 104 A HA 0.302 4.619 4.320 -0.004 0.000 0.281 104 A C 0.461 178.105 177.584 0.101 0.000 1.174 104 A CA -0.387 51.714 52.037 0.107 0.000 0.828 104 A CB 0.842 19.901 19.000 0.097 0.000 1.099 104 A HN 0.557 nan 8.150 nan 0.000 0.516 105 V N 2.106 122.072 119.914 0.088 0.000 2.806 105 V HA 0.125 4.242 4.120 -0.004 0.000 0.239 105 V C 1.214 177.349 176.094 0.069 0.000 1.113 105 V CA 1.725 64.073 62.300 0.079 0.000 1.137 105 V CB -0.068 31.800 31.823 0.074 0.000 0.865 105 V HN 1.009 nan 8.190 nan 0.000 0.482 106 T N -0.949 113.638 114.554 0.055 0.000 2.906 106 T HA 0.748 5.096 4.350 -0.004 0.000 0.295 106 T C -1.455 173.262 174.700 0.029 0.000 1.075 106 T CA -0.577 61.547 62.100 0.039 0.000 1.005 106 T CB 2.514 71.395 68.868 0.022 0.000 1.136 106 T HN 0.097 nan 8.240 nan 0.000 0.498 107 L N 0.728 121.954 121.223 0.005 0.000 2.436 107 L HA 0.696 5.033 4.340 -0.004 0.000 0.268 107 L C -1.178 175.635 176.870 -0.096 0.000 0.974 107 L CA -0.543 54.279 54.840 -0.030 0.000 0.826 107 L CB 1.909 43.967 42.059 -0.002 0.000 1.291 107 L HN 0.792 nan 8.230 nan 0.000 0.406 108 K N 3.016 123.352 120.400 -0.108 0.000 2.244 108 K HA 0.718 5.035 4.320 -0.004 0.000 0.260 108 K C -1.034 175.439 176.600 -0.212 0.000 0.951 108 K CA -0.653 55.568 56.287 -0.111 0.000 0.826 108 K CB 2.031 34.541 32.500 0.018 0.000 1.108 108 K HN 0.672 nan 8.250 nan 0.000 0.433 109 T N 1.852 116.223 114.554 -0.305 0.000 2.923 109 T HA 0.351 4.698 4.350 -0.004 0.000 0.311 109 T C -2.022 172.485 174.700 -0.322 0.000 1.183 109 T CA -0.669 61.144 62.100 -0.478 0.000 1.020 109 T CB 1.190 69.411 68.868 -1.079 0.000 1.165 109 T HN 0.818 nan 8.240 nan 0.000 0.482 110 E N 1.573 121.650 120.200 -0.205 0.000 2.423 110 E HA 0.567 4.914 4.350 -0.004 0.000 0.280 110 E C -1.633 174.899 176.600 -0.113 0.000 1.030 110 E CA -1.060 55.241 56.400 -0.166 0.000 0.812 110 E CB 1.115 30.750 29.700 -0.109 0.000 1.313 110 E HN 0.377 nan 8.360 nan 0.000 0.456 111 V N 2.133 121.988 119.914 -0.098 0.000 2.555 111 V HA 0.217 4.334 4.120 -0.004 0.000 0.286 111 V C 0.215 176.284 176.094 -0.042 0.000 1.044 111 V CA -0.115 62.157 62.300 -0.045 0.000 1.026 111 V CB 0.330 32.127 31.823 -0.043 0.000 0.981 111 V HN 0.478 nan 8.190 nan 0.000 0.480 112 I N 4.110 124.670 120.570 -0.017 0.000 2.315 112 I HA 0.605 4.772 4.170 -0.004 0.000 0.291 112 I C 1.050 177.139 176.117 -0.047 0.000 1.006 112 I CA 0.107 61.381 61.300 -0.043 0.000 1.265 112 I CB 1.152 39.127 38.000 -0.041 0.000 1.387 112 I HN 0.867 nan 8.210 nan 0.000 0.475 113 G N 4.132 112.897 108.800 -0.059 0.000 2.141 113 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.195 113 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.195 113 G C 0.622 175.496 174.900 -0.044 0.000 1.012 113 G CA 0.073 45.141 45.100 -0.053 0.000 0.696 113 G HN 0.712 nan 8.290 nan 0.000 0.508 114 V N -1.621 118.265 119.914 -0.046 0.000 2.469 114 V HA -0.135 3.983 4.120 -0.004 0.000 0.251 114 V C 2.806 178.879 176.094 -0.036 0.000 1.064 114 V CA 3.128 65.402 62.300 -0.043 0.000 1.066 114 V CB -1.356 30.433 31.823 -0.058 0.000 0.667 114 V HN 1.156 nan 8.190 nan 0.000 0.461 115 T N -0.286 114.247 114.554 -0.034 0.000 3.035 115 T HA -0.123 4.225 4.350 -0.004 0.000 0.268 115 T C 1.958 176.646 174.700 -0.020 0.000 1.109 115 T CA 1.434 63.520 62.100 -0.024 0.000 1.119 115 T CB -0.703 68.152 68.868 -0.021 0.000 0.900 115 T HN 0.876 nan 8.240 nan 0.000 0.503 116 S N 2.280 117.963 115.700 -0.028 0.000 2.419 116 S HA 0.003 4.470 4.470 -0.004 0.000 0.235 116 S C 1.916 176.492 174.600 -0.039 0.000 1.019 116 S CA 0.682 58.863 58.200 -0.033 0.000 0.982 116 S CB -1.058 62.117 63.200 -0.042 0.000 0.789 116 S HN 0.598 nan 8.310 nan 0.000 0.490 117 L N -0.098 121.107 121.223 -0.030 0.000 2.633 117 L HA 0.141 4.479 4.340 -0.004 0.000 0.235 117 L C 2.282 179.149 176.870 -0.005 0.000 1.163 117 L CA 0.679 55.510 54.840 -0.016 0.000 0.859 117 L CB -0.695 41.363 42.059 -0.001 0.000 0.973 117 L HN 0.385 nan 8.230 nan 0.000 0.451 118 M N -0.676 118.919 119.600 -0.008 0.000 2.618 118 M HA -0.011 4.466 4.480 -0.004 0.000 0.240 118 M C 0.664 176.957 176.300 -0.011 0.000 1.123 118 M CA 0.142 55.446 55.300 0.007 0.000 1.060 118 M CB -0.108 32.504 32.600 0.021 0.000 1.535 118 M HN 0.125 nan 8.290 nan 0.000 0.507 119 N N 1.478 120.130 118.700 -0.081 0.000 2.406 119 N HA 0.005 4.742 4.740 -0.004 0.000 0.269 119 N C -0.225 175.135 175.510 -0.251 0.000 1.210 119 N CA 0.212 53.087 53.050 -0.293 0.000 0.966 119 N CB 0.898 39.188 38.487 -0.327 0.000 1.293 119 N HN -0.007 nan 8.380 nan 0.000 0.491 120 V N 4.595 124.397 119.914 -0.186 0.000 3.214 120 V HA 0.152 4.269 4.120 -0.004 0.000 0.330 120 V C 0.263 176.369 176.094 0.020 0.000 1.403 120 V CA 0.094 62.382 62.300 -0.021 0.000 1.143 120 V CB -0.814 31.032 31.823 0.038 0.000 1.098 120 V HN 0.787 nan 8.190 nan 0.000 0.463 121 H N -2.136 116.971 119.070 0.062 0.000 2.923 121 H HA 0.481 5.034 4.556 -0.004 0.000 0.268 121 H C 0.675 176.033 175.328 0.051 0.000 1.148 121 H CA 0.368 56.442 56.048 0.044 0.000 1.146 121 H CB 0.237 30.012 29.762 0.023 0.000 1.607 121 H HN 0.267 nan 8.280 nan 0.000 0.566 122 S N 1.435 117.131 115.700 -0.005 0.000 2.516 122 S HA 0.184 4.651 4.470 -0.004 0.000 0.268 122 S C 0.068 174.752 174.600 0.140 0.000 1.251 122 S CA -0.589 57.635 58.200 0.040 0.000 1.153 122 S CB -0.604 62.548 63.200 -0.080 0.000 1.009 122 S HN 0.705 nan 8.310 nan 0.000 0.479 123 N N 2.489 121.267 118.700 0.130 0.000 2.721 123 N HA -0.146 4.591 4.740 -0.004 0.000 0.249 123 N C 0.276 175.909 175.510 0.205 0.000 1.072 123 N CA 0.548 53.685 53.050 0.144 0.000 0.710 123 N CB -1.020 37.541 38.487 0.123 0.000 0.993 123 N HN 0.725 nan 8.380 nan 0.000 0.547 124 G N 0.176 109.066 108.800 0.151 0.000 2.462 124 G HA2 0.374 4.332 3.960 -0.004 0.000 0.319 124 G HA3 0.374 4.332 3.960 -0.004 0.000 0.319 124 G C -0.546 174.303 174.900 -0.085 0.000 1.171 124 G CA -0.422 44.675 45.100 -0.004 0.000 0.920 124 G HN 0.387 nan 8.290 nan 0.000 0.499 125 Q N 0.053 119.750 119.800 -0.171 0.000 2.288 125 Q HA 0.519 4.856 4.340 -0.004 0.000 0.258 125 Q C 0.384 176.326 176.000 -0.096 0.000 0.957 125 Q CA -0.643 55.086 55.803 -0.124 0.000 0.919 125 Q CB 0.944 29.594 28.738 -0.147 0.000 1.185 125 Q HN 0.676 nan 8.270 nan 0.000 0.408 126 A N 2.987 125.761 122.820 -0.077 0.000 2.511 126 A HA 0.068 4.385 4.320 -0.004 0.000 0.242 126 A C 1.230 178.745 177.584 -0.116 0.000 1.069 126 A CA 0.323 52.302 52.037 -0.097 0.000 0.763 126 A CB 0.238 19.188 19.000 -0.084 0.000 1.001 126 A HN 1.011 nan 8.150 nan 0.000 0.498 127 T N 0.314 114.763 114.554 -0.176 0.000 2.788 127 T HA -0.005 4.342 4.350 -0.004 0.000 0.268 127 T C 0.673 175.324 174.700 -0.082 0.000 1.044 127 T CA 1.843 63.853 62.100 -0.149 0.000 1.139 127 T CB -0.664 68.094 68.868 -0.182 0.000 0.867 127 T HN 1.183 nan 8.240 nan 0.000 0.454 128 H N -2.122 116.945 119.070 -0.005 0.000 2.918 128 H HA 0.615 5.168 4.556 -0.005 0.000 0.303 128 H C -1.765 173.561 175.328 -0.003 0.000 1.380 128 H CA -1.379 54.666 56.048 -0.005 0.000 1.134 128 H CB -0.203 29.558 29.762 -0.002 0.000 1.842 128 H HN -0.182 nan 8.280 nan 0.000 0.533 129 D N 1.260 121.800 120.400 0.233 0.000 2.520 129 D HA 0.058 4.695 4.640 -0.004 0.000 0.243 129 D C 0.151 176.566 176.300 0.191 0.000 1.160 129 D CA 1.063 55.150 54.000 0.145 0.000 0.877 129 D CB -0.106 40.751 40.800 0.095 0.000 1.150 129 D HN 0.641 nan 8.370 nan 0.000 0.494 130 N N 0.316 119.063 118.700 0.078 0.000 2.965 130 N HA -0.131 4.607 4.740 -0.004 0.000 0.232 130 N C 0.693 176.212 175.510 0.015 0.000 0.913 130 N CA 1.316 54.400 53.050 0.057 0.000 0.981 130 N CB -1.421 37.114 38.487 0.081 0.000 1.077 130 N HN 0.531 nan 8.380 nan 0.000 0.589 131 G N -0.488 108.237 108.800 -0.124 0.000 2.588 131 G HA2 0.663 4.621 3.960 -0.004 0.000 0.281 131 G HA3 0.663 4.621 3.960 -0.004 0.000 0.281 131 G C 0.370 175.165 174.900 -0.175 0.000 1.236 131 G CA 0.217 45.123 45.100 -0.324 0.000 0.969 131 G HN 0.426 nan 8.290 nan 0.000 0.504 132 A N -0.992 121.742 122.820 -0.143 0.000 2.327 132 A HA 0.636 4.953 4.320 -0.004 0.000 0.255 132 A C 1.095 178.638 177.584 -0.067 0.000 1.099 132 A CA 0.343 52.346 52.037 -0.057 0.000 0.801 132 A CB -0.179 18.812 19.000 -0.016 0.000 1.062 132 A HN 1.430 nan 8.150 nan 0.000 0.496 133 G N -0.025 108.767 108.800 -0.013 0.000 2.544 133 G HA2 0.399 4.356 3.960 -0.004 0.000 0.242 133 G HA3 0.399 4.356 3.960 -0.004 0.000 0.242 133 G C -0.113 174.778 174.900 -0.015 0.000 1.247 133 G CA -0.493 44.601 45.100 -0.010 0.000 0.840 133 G HN 0.755 nan 8.290 nan 0.000 0.578 134 K N 2.341 122.715 120.400 -0.044 0.000 2.401 134 K HA 0.157 4.475 4.320 -0.004 0.000 0.278 134 K C -1.799 174.816 176.600 0.024 0.000 1.018 134 K CA -0.803 55.464 56.287 -0.035 0.000 0.981 134 K CB 0.774 33.228 32.500 -0.077 0.000 0.933 134 K HN 0.362 nan 8.250 nan 0.000 0.477 135 P HA 0.067 nan 4.420 nan 0.000 0.278 135 P C -0.427 176.938 177.300 0.109 0.000 1.266 135 P CA -0.581 62.572 63.100 0.088 0.000 0.807 135 P CB 0.551 32.284 31.700 0.055 0.000 1.094 136 V N 2.020 122.026 119.914 0.154 0.000 2.557 136 V HA 0.001 4.119 4.120 -0.004 0.000 0.301 136 V C 0.861 177.009 176.094 0.090 0.000 1.026 136 V CA 1.101 63.487 62.300 0.144 0.000 1.137 136 V CB -1.023 30.877 31.823 0.129 0.000 0.917 136 V HN 0.746 nan 8.190 nan 0.000 0.484 137 Q N 4.011 123.856 119.800 0.075 0.000 2.738 137 Q HA 0.706 5.044 4.340 -0.004 0.000 0.301 137 Q C -0.155 175.878 176.000 0.056 0.000 0.901 137 Q CA -0.479 55.361 55.803 0.062 0.000 0.756 137 Q CB 1.982 30.743 28.738 0.039 0.000 1.463 137 Q HN 1.267 nan 8.270 nan 0.000 0.432 138 G N 0.510 109.348 108.800 0.063 0.000 2.582 138 G HA2 -0.106 3.851 3.960 -0.004 0.000 0.222 138 G HA3 -0.106 3.851 3.960 -0.004 0.000 0.222 138 G C -0.234 174.744 174.900 0.129 0.000 1.311 138 G CA -0.265 44.873 45.100 0.064 0.000 0.915 138 G HN 1.505 nan 8.290 nan 0.000 0.528 139 T N -0.939 113.715 114.554 0.166 0.000 2.908 139 T HA 0.536 4.884 4.350 -0.004 0.000 0.301 139 T C 0.674 175.542 174.700 0.281 0.000 1.019 139 T CA 1.273 63.509 62.100 0.227 0.000 1.152 139 T CB 0.278 69.287 68.868 0.234 0.000 0.966 139 T HN 2.312 nan 8.240 nan 0.000 0.540 140 S N 3.404 119.219 115.700 0.191 0.000 2.568 140 S HA 0.767 5.235 4.470 -0.004 0.000 0.293 140 S C -1.259 173.412 174.600 0.119 0.000 1.089 140 S CA -1.053 57.214 58.200 0.113 0.000 0.945 140 S CB 1.689 64.972 63.200 0.138 0.000 1.077 140 S HN 0.796 nan 8.310 nan 0.000 0.485 141 F N 2.305 122.102 119.950 -0.255 0.000 2.579 141 F HA 0.469 4.993 4.527 -0.004 0.000 0.325 141 F C -1.055 174.559 175.800 -0.310 0.000 1.162 141 F CA -0.546 57.340 58.000 -0.189 0.000 0.946 141 F CB 1.376 40.258 39.000 -0.197 0.000 1.211 141 F HN 0.770 nan 8.300 nan 0.000 0.447 142 H N 7.115 125.991 119.070 -0.323 0.000 2.539 142 H HA 0.421 4.974 4.556 -0.004 0.000 0.332 142 H C -1.505 173.600 175.328 -0.371 0.000 1.031 142 H CA -0.423 55.481 56.048 -0.239 0.000 1.206 142 H CB 1.997 31.734 29.762 -0.042 0.000 1.446 142 H HN 0.671 nan 8.280 nan 0.000 0.496 143 F N 5.280 125.029 119.950 -0.335 0.000 2.591 143 F HA 0.493 5.017 4.527 -0.004 0.000 0.309 143 F C -1.977 173.904 175.800 0.135 0.000 1.098 143 F CA -1.040 56.777 58.000 -0.304 0.000 0.937 143 F CB 1.413 40.082 39.000 -0.551 0.000 1.250 143 F HN 0.368 nan 8.300 nan 0.000 0.447 144 F N 2.158 121.643 119.950 -0.775 0.000 2.619 144 F HA 0.840 5.365 4.527 -0.005 0.000 0.308 144 F C -1.332 174.170 175.800 -0.498 0.000 1.097 144 F CA -0.894 56.845 58.000 -0.435 0.000 0.953 144 F CB 1.487 40.428 39.000 -0.097 0.000 1.287 144 F HN 0.544 nan 8.300 nan 0.000 0.446 145 S N 0.865 116.623 115.700 0.096 0.000 2.564 145 S HA 0.898 5.365 4.470 -0.004 0.000 0.274 145 S C -1.866 172.928 174.600 0.323 0.000 1.124 145 S CA -0.816 57.503 58.200 0.198 0.000 0.869 145 S CB 1.787 65.093 63.200 0.177 0.000 1.105 145 S HN 0.890 nan 8.310 nan 0.000 0.472 146 V N 1.072 121.161 119.914 0.292 0.000 2.577 146 V HA 0.886 5.003 4.120 -0.004 0.000 0.303 146 V C 0.466 176.661 176.094 0.167 0.000 1.042 146 V CA 0.083 62.511 62.300 0.213 0.000 0.872 146 V CB 1.359 33.328 31.823 0.244 0.000 0.998 146 V HN 1.348 nan 8.190 nan 0.000 0.423 147 G N 2.049 110.936 108.800 0.143 0.000 2.690 147 G HA2 0.562 4.519 3.960 -0.004 0.000 0.291 147 G HA3 0.562 4.519 3.960 -0.004 0.000 0.291 147 G C 0.357 175.340 174.900 0.138 0.000 1.403 147 G CA 0.007 45.179 45.100 0.120 0.000 0.864 147 G HN 0.909 nan 8.290 nan 0.000 0.480 148 G N -1.033 107.827 108.800 0.100 0.000 3.233 148 G HA2 0.483 4.440 3.960 -0.004 0.000 0.227 148 G HA3 0.483 4.440 3.960 -0.004 0.000 0.227 148 G C 0.310 175.259 174.900 0.082 0.000 1.175 148 G CA 0.591 45.762 45.100 0.118 0.000 0.781 148 G HN 0.908 nan 8.290 nan 0.000 0.542 149 E N -2.053 118.106 120.200 -0.068 0.000 2.432 149 E HA 0.568 4.915 4.350 -0.004 0.000 0.279 149 E C -0.741 175.325 176.600 -0.891 0.000 1.099 149 E CA -1.173 54.943 56.400 -0.474 0.000 0.859 149 E CB 0.347 29.884 29.700 -0.272 0.000 1.402 149 E HN 0.081 nan 8.360 nan 0.000 0.451 150 A N 1.102 123.166 122.820 -1.261 0.000 2.540 150 A HA 0.252 4.569 4.320 -0.004 0.000 0.239 150 A C 0.084 177.489 177.584 -0.298 0.000 1.061 150 A CA -0.315 51.223 52.037 -0.832 0.000 0.758 150 A CB -0.083 18.592 19.000 -0.542 0.000 0.991 150 A HN 0.518 nan 8.150 nan 0.000 0.502 151 L N 2.003 123.120 121.223 -0.175 0.000 2.540 151 L HA 0.125 4.462 4.340 -0.004 0.000 0.276 151 L C 0.346 177.101 176.870 -0.191 0.000 1.212 151 L CA 0.915 55.684 54.840 -0.117 0.000 0.893 151 L CB 0.103 42.120 42.059 -0.070 0.000 1.138 151 L HN 0.741 nan 8.230 nan 0.000 0.491 152 E N 5.467 125.565 120.200 -0.170 0.000 2.227 152 E HA 0.471 4.818 4.350 -0.004 0.000 0.282 152 E C -1.010 175.396 176.600 -0.323 0.000 1.015 152 E CA -0.373 55.870 56.400 -0.262 0.000 0.823 152 E CB 1.205 30.795 29.700 -0.184 0.000 1.081 152 E HN 0.533 nan 8.360 nan 0.000 0.396 153 L N 2.456 123.431 121.223 -0.413 0.000 2.334 153 L HA 0.437 4.774 4.340 -0.004 0.000 0.273 153 L C -0.395 176.432 176.870 -0.071 0.000 1.013 153 L CA -1.042 53.603 54.840 -0.325 0.000 0.816 153 L CB 1.645 43.353 42.059 -0.586 0.000 1.278 153 L HN 0.411 nan 8.230 nan 0.000 0.431 154 Q N 0.958 120.815 119.800 0.095 0.000 2.337 154 Q HA 0.590 4.927 4.340 -0.004 0.000 0.266 154 Q C -0.533 175.635 176.000 0.281 0.000 1.023 154 Q CA -0.403 55.512 55.803 0.186 0.000 0.829 154 Q CB 2.197 30.970 28.738 0.058 0.000 1.306 154 Q HN 0.677 nan 8.270 nan 0.000 0.449 155 G N 1.935 110.847 108.800 0.187 0.000 2.353 155 G HA2 0.577 4.535 3.960 -0.004 0.000 0.284 155 G HA3 0.577 4.535 3.960 -0.004 0.000 0.284 155 G C -1.178 173.634 174.900 -0.146 0.000 1.172 155 G CA -0.343 44.564 45.100 -0.320 0.000 0.854 155 G HN 0.491 nan 8.290 nan 0.000 0.485 156 V N 3.463 123.250 119.914 -0.212 0.000 2.686 156 V HA 0.434 4.552 4.120 -0.004 0.000 0.306 156 V C -0.230 175.786 176.094 -0.129 0.000 1.065 156 V CA -0.625 61.615 62.300 -0.100 0.000 0.894 156 V CB 1.739 33.539 31.823 -0.038 0.000 1.004 156 V HN 0.650 nan 8.190 nan 0.000 0.424 157 L N 3.575 124.761 121.223 -0.062 0.000 2.329 157 L HA 0.484 4.821 4.340 -0.004 0.000 0.279 157 L C 0.792 177.699 176.870 0.061 0.000 1.014 157 L CA -0.488 54.348 54.840 -0.006 0.000 0.814 157 L CB 1.743 43.813 42.059 0.018 0.000 1.257 157 L HN 0.674 nan 8.230 nan 0.000 0.424 158 F N 2.051 121.972 119.950 -0.050 0.000 2.134 158 F HA -0.095 4.429 4.527 -0.006 0.000 0.299 158 F C 1.024 176.770 175.800 -0.090 0.000 1.097 158 F CA 1.197 59.161 58.000 -0.061 0.000 1.264 158 F CB 0.205 39.150 39.000 -0.091 0.000 1.001 158 F HN 0.622 nan 8.300 nan 0.000 0.479 159 N N -0.723 117.914 118.700 -0.104 0.000 2.533 159 N HA 0.042 4.779 4.740 -0.004 0.000 0.289 159 N C 0.062 175.513 175.510 -0.099 0.000 1.103 159 N CA -0.613 52.282 53.050 -0.258 0.000 0.877 159 N CB 0.415 38.486 38.487 -0.693 0.000 1.419 159 N HN 0.221 nan 8.380 nan 0.000 0.517 160 Y N 3.025 123.276 120.300 -0.081 0.000 2.497 160 Y HA 0.210 4.758 4.550 -0.004 0.000 0.292 160 Y C 1.032 176.907 175.900 -0.042 0.000 1.137 160 Y CA 0.891 58.971 58.100 -0.033 0.000 1.285 160 Y CB 0.076 38.538 38.460 0.003 0.000 0.991 160 Y HN 0.456 nan 8.280 nan 0.000 0.556 161 R N 0.336 120.417 120.500 -0.699 0.000 2.310 161 R HA 0.106 4.444 4.340 -0.004 0.000 0.202 161 R C 0.210 176.283 176.300 -0.379 0.000 0.933 161 R CA 0.355 56.087 56.100 -0.613 0.000 1.054 161 R CB -0.125 29.817 30.300 -0.597 0.000 0.985 161 R HN 0.166 nan 8.270 nan 0.000 0.489 162 T N 2.357 116.678 114.554 -0.388 0.000 2.866 162 T HA -0.023 4.325 4.350 -0.004 0.000 0.293 162 T C 0.166 174.525 174.700 -0.568 0.000 1.005 162 T CA 0.699 62.488 62.100 -0.519 0.000 1.162 162 T CB 0.472 68.901 68.868 -0.732 0.000 0.968 162 T HN 0.047 nan 8.240 nan 0.000 0.530 163 K N 3.631 123.730 120.400 -0.502 0.000 2.263 163 K HA 0.212 4.530 4.320 -0.004 0.000 0.282 163 K C -0.644 175.609 176.600 -0.578 0.000 1.089 163 K CA -0.318 55.711 56.287 -0.430 0.000 0.907 163 K CB 0.407 32.755 32.500 -0.252 0.000 1.148 163 K HN 0.514 nan 8.250 nan 0.000 0.470 164 Y N 3.900 123.834 120.300 -0.609 0.000 2.309 164 Y HA 0.126 4.674 4.550 -0.003 0.000 0.327 164 Y C -1.595 173.999 175.900 -0.509 0.000 1.172 164 Y CA -1.996 55.683 58.100 -0.700 0.000 1.280 164 Y CB 0.233 37.985 38.460 -1.180 0.000 1.234 164 Y HN 0.507 nan 8.280 nan 0.000 0.512 165 P HA 0.061 nan 4.420 nan 0.000 0.281 165 P C -0.889 176.504 177.300 0.155 0.000 1.249 165 P CA -0.513 62.606 63.100 0.032 0.000 0.810 165 P CB 1.021 32.748 31.700 0.046 0.000 1.008 166 D N 0.186 120.668 120.400 0.137 0.000 2.472 166 D HA 0.247 4.884 4.640 -0.004 0.000 0.237 166 D C 1.463 177.837 176.300 0.124 0.000 1.141 166 D CA 1.994 56.085 54.000 0.152 0.000 0.875 166 D CB -0.221 40.637 40.800 0.096 0.000 1.192 166 D HN 0.706 nan 8.370 nan 0.000 0.450 167 G N 2.025 110.892 108.800 0.111 0.000 2.232 167 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.226 167 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.226 167 G C 0.446 175.386 174.900 0.066 0.000 0.996 167 G CA 0.421 45.563 45.100 0.070 0.000 0.626 167 G HN 1.011 nan 8.290 nan 0.000 0.509 168 T N -0.692 113.946 114.554 0.140 0.000 2.929 168 T HA 0.753 5.100 4.350 -0.004 0.000 0.284 168 T C 0.029 174.787 174.700 0.097 0.000 1.014 168 T CA -0.791 61.392 62.100 0.139 0.000 1.051 168 T CB 2.255 71.263 68.868 0.233 0.000 1.028 168 T HN 0.519 nan 8.240 nan 0.000 0.485 169 I N 3.678 124.171 120.570 -0.130 0.000 2.330 169 I HA 0.504 4.671 4.170 -0.004 0.000 0.289 169 I C -0.662 175.501 176.117 0.077 0.000 1.001 169 I CA -0.905 60.205 61.300 -0.317 0.000 1.193 169 I CB 0.482 38.019 38.000 -0.771 0.000 1.345 169 I HN 0.710 nan 8.210 nan 0.000 0.461 170 F N 5.241 125.273 119.950 0.137 0.000 2.650 170 F HA 0.767 5.292 4.527 -0.003 0.000 0.320 170 F C -2.910 172.884 175.800 -0.009 0.000 1.091 170 F CA -3.552 54.456 58.000 0.012 0.000 0.962 170 F CB -0.045 38.763 39.000 -0.321 0.000 1.363 170 F HN 0.097 nan 8.300 nan 0.000 0.482 171 P HA 0.082 nan 4.420 nan 0.000 0.261 171 P C -0.734 176.545 177.300 -0.035 0.000 1.203 171 P CA 0.050 62.899 63.100 -0.419 0.000 0.767 171 P CB 0.456 31.453 31.700 -1.172 0.000 0.785 172 K N 2.881 123.338 120.400 0.095 0.000 2.087 172 K HA 0.209 4.526 4.320 -0.004 0.000 0.255 172 K C 0.513 177.261 176.600 0.248 0.000 0.988 172 K CA -0.560 55.825 56.287 0.163 0.000 0.915 172 K CB 0.428 32.971 32.500 0.070 0.000 1.043 172 K HN 0.427 nan 8.250 nan 0.000 0.457 173 N N -0.443 118.383 118.700 0.210 0.000 2.727 173 N HA -0.234 4.504 4.740 -0.004 0.000 0.249 173 N C -0.699 174.963 175.510 0.254 0.000 1.048 173 N CA 0.360 53.525 53.050 0.192 0.000 0.714 173 N CB -0.892 37.676 38.487 0.135 0.000 0.959 173 N HN 0.666 nan 8.380 nan 0.000 0.544 174 A N 0.622 123.608 122.820 0.277 0.000 2.511 174 A HA 0.434 4.751 4.320 -0.004 0.000 0.242 174 A C 1.050 178.800 177.584 0.276 0.000 1.069 174 A CA 0.910 53.131 52.037 0.307 0.000 0.763 174 A CB 0.293 19.446 19.000 0.254 0.000 1.001 174 A HN 0.406 nan 8.150 nan 0.000 0.498 175 T N -1.243 113.389 114.554 0.130 0.000 2.883 175 T HA 0.414 4.761 4.350 -0.004 0.000 0.284 175 T C 0.898 175.216 174.700 -0.637 0.000 1.041 175 T CA 0.068 62.059 62.100 -0.182 0.000 1.007 175 T CB 0.930 69.714 68.868 -0.139 0.000 1.220 175 T HN 0.890 nan 8.240 nan 0.000 0.552 176 V N 1.018 120.282 119.914 -1.083 0.000 2.568 176 V HA -0.152 3.966 4.120 -0.004 0.000 0.253 176 V C 2.372 178.265 176.094 -0.335 0.000 1.072 176 V CA 1.892 63.641 62.300 -0.919 0.000 1.084 176 V CB -0.884 30.575 31.823 -0.606 0.000 0.676 176 V HN 0.803 nan 8.190 nan 0.000 0.469 177 Q N -0.334 119.328 119.800 -0.231 0.000 2.291 177 Q HA -0.082 4.255 4.340 -0.004 0.000 0.205 177 Q C 2.357 178.325 176.000 -0.054 0.000 0.970 177 Q CA 1.528 57.262 55.803 -0.116 0.000 0.876 177 Q CB -0.488 28.190 28.738 -0.100 0.000 0.935 177 Q HN 0.691 nan 8.270 nan 0.000 0.455 178 S N 1.247 116.940 115.700 -0.011 0.000 2.442 178 S HA -0.134 4.333 4.470 -0.004 0.000 0.236 178 S C 1.708 176.342 174.600 0.056 0.000 1.007 178 S CA 0.703 58.971 58.200 0.113 0.000 0.965 178 S CB -0.043 63.309 63.200 0.253 0.000 0.773 178 S HN 0.448 nan 8.310 nan 0.000 0.504 179 Q N 0.267 120.078 119.800 0.019 0.000 2.364 179 Q HA -0.047 4.291 4.340 -0.004 0.000 0.207 179 Q C 2.031 178.025 176.000 -0.010 0.000 0.970 179 Q CA 1.335 57.140 55.803 0.003 0.000 0.888 179 Q CB -0.036 28.700 28.738 -0.003 0.000 0.951 179 Q HN 0.700 nan 8.270 nan 0.000 0.469 180 V N -5.513 114.395 119.914 -0.009 0.000 3.102 180 V HA 0.329 4.446 4.120 -0.004 0.000 0.225 180 V C 0.284 176.378 176.094 0.000 0.000 1.301 180 V CA -0.277 62.020 62.300 -0.006 0.000 1.308 180 V CB 1.014 32.829 31.823 -0.014 0.000 1.129 180 V HN 0.080 nan 8.190 nan 0.000 0.502 181 M N 2.080 121.676 119.600 -0.006 0.000 2.396 181 M HA 0.399 4.877 4.480 -0.004 0.000 0.222 181 M C -1.764 174.517 176.300 -0.032 0.000 0.972 181 M CA -0.116 55.180 55.300 -0.006 0.000 0.887 181 M CB 1.078 33.672 32.600 -0.009 0.000 2.378 181 M HN 0.631 nan 8.290 nan 0.000 0.446 182 N N 1.069 119.745 118.700 -0.040 0.000 2.524 182 N HA 0.328 5.065 4.740 -0.004 0.000 0.261 182 N C 0.937 176.317 175.510 -0.217 0.000 0.998 182 N CA 0.027 52.976 53.050 -0.168 0.000 0.915 182 N CB 1.398 39.714 38.487 -0.285 0.000 1.187 182 N HN 0.654 nan 8.380 nan 0.000 0.507 183 T N -0.351 114.115 114.554 -0.147 0.000 3.051 183 T HA -0.136 4.211 4.350 -0.004 0.000 0.269 183 T C 1.235 175.862 174.700 -0.122 0.000 1.127 183 T CA 0.790 62.830 62.100 -0.100 0.000 1.107 183 T CB -0.062 68.767 68.868 -0.065 0.000 0.898 183 T HN 0.611 nan 8.240 nan 0.000 0.517 184 E N 0.849 120.911 120.200 -0.229 0.000 2.204 184 E HA -0.163 4.184 4.350 -0.004 0.000 0.194 184 E C 0.147 176.697 176.600 -0.083 0.000 0.989 184 E CA 0.560 56.847 56.400 -0.187 0.000 0.824 184 E CB -0.073 29.486 29.700 -0.234 0.000 0.756 184 E HN 0.642 nan 8.360 nan 0.000 0.477 185 H N 1.626 120.718 119.070 0.038 0.000 3.195 185 H HA 0.155 4.708 4.556 -0.004 0.000 0.241 185 H C -0.471 174.981 175.328 0.206 0.000 1.823 185 H CA 0.275 56.385 56.048 0.102 0.000 1.466 185 H CB -0.366 29.382 29.762 -0.024 0.000 1.819 185 H HN -0.094 nan 8.280 nan 0.000 0.575 186 K N 1.439 121.975 120.400 0.226 0.000 2.221 186 K HA 0.785 5.103 4.320 -0.004 0.000 0.258 186 K C -0.083 176.463 176.600 -0.089 0.000 0.944 186 K CA -0.726 55.587 56.287 0.043 0.000 0.823 186 K CB 3.033 35.482 32.500 -0.086 0.000 1.113 186 K HN 0.471 nan 8.250 nan 0.000 0.431 187 A N 2.374 124.974 122.820 -0.367 0.000 2.593 187 A HA 0.736 5.053 4.320 -0.004 0.000 0.290 187 A C -1.836 175.270 177.584 -0.797 0.000 1.126 187 A CA -0.735 50.946 52.037 -0.593 0.000 0.695 187 A CB 0.973 19.441 19.000 -0.887 0.000 1.290 187 A HN 0.525 nan 8.150 nan 0.000 0.414 188 Y N -0.261 119.763 120.300 -0.460 0.000 2.377 188 Y HA 0.506 5.054 4.550 -0.004 0.000 0.339 188 Y C 0.156 175.596 175.900 -0.767 0.000 1.011 188 Y CA -0.745 57.065 58.100 -0.484 0.000 1.093 188 Y CB 1.794 40.073 38.460 -0.302 0.000 1.201 188 Y HN 0.503 nan 8.280 nan 0.000 0.455 189 L N 5.134 125.989 121.223 -0.614 0.000 2.448 189 L HA 0.197 4.535 4.340 -0.004 0.000 0.278 189 L C 0.066 176.775 176.870 -0.269 0.000 1.201 189 L CA 0.083 54.489 54.840 -0.723 0.000 1.036 189 L CB -0.970 40.759 42.059 -0.550 0.000 1.325 189 L HN 0.727 nan 8.230 nan 0.000 0.441 190 D N 1.849 122.155 120.400 -0.157 0.000 2.513 190 D HA 0.166 4.803 4.640 -0.004 0.000 0.222 190 D C 0.027 176.402 176.300 0.126 0.000 1.210 190 D CA -0.172 53.856 54.000 0.046 0.000 0.825 190 D CB 0.143 40.962 40.800 0.031 0.000 1.037 190 D HN 0.360 nan 8.370 nan 0.000 0.506 191 K N 0.165 120.685 120.400 0.199 0.000 2.550 191 K HA 0.269 4.586 4.320 -0.004 0.000 0.252 191 K C -1.194 175.529 176.600 0.204 0.000 0.943 191 K CA -0.637 55.765 56.287 0.192 0.000 0.806 191 K CB 1.490 34.101 32.500 0.184 0.000 1.289 191 K HN -0.214 nan 8.250 nan 0.000 0.435 192 N N 2.405 121.181 118.700 0.127 0.000 2.467 192 N HA 0.110 4.848 4.740 -0.004 0.000 0.262 192 N C -0.587 174.992 175.510 0.115 0.000 1.234 192 N CA 0.300 53.424 53.050 0.123 0.000 0.952 192 N CB 0.867 39.402 38.487 0.080 0.000 1.158 192 N HN 0.618 nan 8.380 nan 0.000 0.463 193 K N -0.774 119.700 120.400 0.124 0.000 3.016 193 K HA -0.258 4.059 4.320 -0.004 0.000 0.262 193 K C 0.055 176.707 176.600 0.086 0.000 1.043 193 K CA 0.734 57.083 56.287 0.103 0.000 0.761 193 K CB -1.486 31.061 32.500 0.078 0.000 1.230 193 K HN 0.619 nan 8.250 nan 0.000 0.485 194 A N -0.622 122.258 122.820 0.099 0.000 1.933 194 A HA 0.188 4.505 4.320 -0.004 0.000 0.198 194 A C -0.121 177.395 177.584 -0.113 0.000 1.617 194 A CA -0.041 51.971 52.037 -0.042 0.000 1.039 194 A CB 0.363 19.271 19.000 -0.153 0.000 1.066 194 A HN 0.229 nan 8.150 nan 0.000 0.484 195 Y N 1.571 121.929 120.300 0.096 0.000 2.454 195 Y HA 0.427 4.975 4.550 -0.004 0.000 0.345 195 Y C -2.587 173.508 175.900 0.325 0.000 0.970 195 Y CA -2.806 55.380 58.100 0.144 0.000 1.204 195 Y CB 0.384 38.740 38.460 -0.173 0.000 1.122 195 Y HN 0.162 nan 8.280 nan 0.000 0.514 196 P HA -0.020 nan 4.420 nan 0.000 0.268 196 P C 0.851 178.321 177.300 0.283 0.000 1.204 196 P CA 0.114 63.355 63.100 0.235 0.000 0.768 196 P CB 1.153 32.892 31.700 0.067 0.000 0.842 197 V N 3.997 123.950 119.914 0.065 0.000 2.332 197 V HA -0.280 3.837 4.120 -0.004 0.000 0.248 197 V C 2.124 178.153 176.094 -0.109 0.000 1.055 197 V CA 2.459 64.683 62.300 -0.126 0.000 1.038 197 V CB -1.394 30.197 31.823 -0.386 0.000 0.651 197 V HN 0.698 nan 8.190 nan 0.000 0.450 198 E N -0.871 119.247 120.200 -0.137 0.000 2.409 198 E HA -0.185 4.162 4.350 -0.004 0.000 0.198 198 E C 1.918 178.428 176.600 -0.150 0.000 1.024 198 E CA 1.568 57.882 56.400 -0.144 0.000 0.861 198 E CB -0.464 29.189 29.700 -0.077 0.000 0.788 198 E HN 0.617 nan 8.360 nan 0.000 0.521 199 C N -0.313 118.853 119.300 -0.223 0.000 2.674 199 C HA 0.236 4.693 4.460 -0.004 0.000 0.276 199 C C 0.061 174.677 174.990 -0.623 0.000 1.300 199 C CA -0.486 58.195 59.018 -0.563 0.000 1.732 199 C CB -0.881 26.282 27.740 -0.961 0.000 2.076 199 C HN 0.466 nan 8.230 nan 0.000 0.548 200 W N -0.148 121.125 121.300 -0.045 0.000 3.022 200 W HA 0.601 5.259 4.660 -0.004 0.000 0.335 200 W C -0.659 175.810 176.519 -0.083 0.000 1.133 200 W CA -0.691 56.607 57.345 -0.079 0.000 1.219 200 W CB 1.136 30.520 29.460 -0.128 0.000 1.409 200 W HN -0.147 nan 8.180 nan 0.000 0.507 201 V N -0.278 119.695 119.914 0.099 0.000 3.078 201 V HA 0.713 4.831 4.120 -0.004 0.000 0.311 201 V C -2.830 173.155 176.094 -0.182 0.000 1.138 201 V CA -3.518 58.755 62.300 -0.045 0.000 1.007 201 V CB 1.660 33.457 31.823 -0.044 0.000 1.045 201 V HN 0.267 nan 8.190 nan 0.000 0.432 202 P HA 0.119 nan 4.420 nan 0.000 0.264 202 P C -0.896 176.217 177.300 -0.311 0.000 1.183 202 P CA 0.440 63.233 63.100 -0.513 0.000 0.763 202 P CB 0.197 31.181 31.700 -1.193 0.000 0.807 203 D N 4.778 125.050 120.400 -0.214 0.000 2.352 203 D HA 0.075 4.712 4.640 -0.004 0.000 0.245 203 D C -1.365 174.934 176.300 -0.001 0.000 1.224 203 D CA -2.268 51.681 54.000 -0.085 0.000 0.879 203 D CB 0.529 41.276 40.800 -0.089 0.000 1.057 203 D HN 0.200 nan 8.370 nan 0.000 0.491 204 P HA -0.085 nan 4.420 nan 0.000 0.233 204 P C 0.979 178.332 177.300 0.087 0.000 1.167 204 P CA 0.781 63.971 63.100 0.149 0.000 0.770 204 P CB -0.013 31.774 31.700 0.145 0.000 0.837 205 T N -4.209 110.372 114.554 0.045 0.000 3.113 205 T HA 0.170 4.517 4.350 -0.004 0.000 0.256 205 T C 1.203 175.916 174.700 0.021 0.000 1.131 205 T CA 0.083 62.200 62.100 0.027 0.000 1.074 205 T CB 0.077 68.951 68.868 0.010 0.000 0.944 205 T HN 0.091 nan 8.240 nan 0.000 0.516 206 R N 0.109 120.623 120.500 0.023 0.000 3.460 206 R HA 0.488 4.825 4.340 -0.004 0.000 0.219 206 R C -0.197 176.133 176.300 0.051 0.000 1.633 206 R CA -0.922 55.188 56.100 0.018 0.000 0.940 206 R CB 0.148 30.435 30.300 -0.020 0.000 1.845 206 R HN -0.017 nan 8.270 nan 0.000 0.528 207 N N 1.269 119.996 118.700 0.044 0.000 2.747 207 N HA -0.206 4.532 4.740 -0.004 0.000 0.249 207 N C 0.353 175.908 175.510 0.076 0.000 1.107 207 N CA 1.084 54.182 53.050 0.080 0.000 0.707 207 N CB -0.756 37.833 38.487 0.169 0.000 1.054 207 N HN 0.611 nan 8.380 nan 0.000 0.555 208 E N 0.381 120.610 120.200 0.048 0.000 2.160 208 E HA -0.135 4.213 4.350 -0.004 0.000 0.195 208 E C 1.071 177.695 176.600 0.040 0.000 0.991 208 E CA 1.106 57.530 56.400 0.040 0.000 0.810 208 E CB 0.037 29.754 29.700 0.028 0.000 0.742 208 E HN 0.291 nan 8.360 nan 0.000 0.466 209 N N -0.228 118.494 118.700 0.037 0.000 2.273 209 N HA 0.057 4.794 4.740 -0.004 0.000 0.231 209 N C -1.504 174.037 175.510 0.052 0.000 1.134 209 N CA 0.111 53.184 53.050 0.038 0.000 0.856 209 N CB 0.797 39.297 38.487 0.021 0.000 1.068 209 N HN -0.111 nan 8.380 nan 0.000 0.510 210 T N 0.042 114.635 114.554 0.065 0.000 2.909 210 T HA 0.483 4.830 4.350 -0.004 0.000 0.299 210 T C -0.979 173.761 174.700 0.067 0.000 1.073 210 T CA -0.764 61.391 62.100 0.091 0.000 0.999 210 T CB 1.728 70.666 68.868 0.116 0.000 1.098 210 T HN -0.098 nan 8.240 nan 0.000 0.477 211 R N 2.358 122.894 120.500 0.059 0.000 2.343 211 R HA 0.463 4.800 4.340 -0.004 0.000 0.320 211 R C -1.191 174.998 176.300 -0.185 0.000 0.956 211 R CA -0.719 55.313 56.100 -0.114 0.000 0.836 211 R CB 0.802 31.118 30.300 0.026 0.000 1.151 211 R HN 0.812 nan 8.270 nan 0.000 0.450 212 Y N 0.314 120.298 120.300 -0.526 0.000 2.524 212 Y HA 0.823 5.370 4.550 -0.004 0.000 0.344 212 Y C -1.184 174.130 175.900 -0.978 0.000 1.012 212 Y CA -1.774 56.016 58.100 -0.515 0.000 1.068 212 Y CB 1.423 39.862 38.460 -0.035 0.000 1.249 212 Y HN 0.320 nan 8.280 nan 0.000 0.468 213 F N 1.232 120.964 119.950 -0.365 0.000 2.588 213 F HA 0.782 5.307 4.527 -0.005 0.000 0.314 213 F C 0.088 175.640 175.800 -0.413 0.000 1.134 213 F CA -1.081 56.649 58.000 -0.451 0.000 0.961 213 F CB 2.493 40.988 39.000 -0.841 0.000 1.239 213 F HN 0.950 nan 8.300 nan 0.000 0.448 214 G N 0.513 109.410 108.800 0.162 0.000 2.733 214 G HA2 0.629 4.586 3.960 -0.004 0.000 0.297 214 G HA3 0.629 4.586 3.960 -0.004 0.000 0.297 214 G C -1.788 173.232 174.900 0.200 0.000 1.422 214 G CA -0.866 44.355 45.100 0.201 0.000 0.942 214 G HN 0.485 nan 8.290 nan 0.000 0.510 215 T N 1.147 115.774 114.554 0.121 0.000 2.937 215 T HA 0.426 4.773 4.350 -0.004 0.000 0.297 215 T C -0.813 174.091 174.700 0.341 0.000 0.991 215 T CA -0.342 61.892 62.100 0.224 0.000 0.990 215 T CB 1.537 70.510 68.868 0.173 0.000 0.991 215 T HN 0.526 nan 8.240 nan 0.000 0.440 216 L N 3.942 125.416 121.223 0.419 0.000 2.264 216 L HA 0.598 4.935 4.340 -0.004 0.000 0.289 216 L C -0.286 176.720 176.870 0.227 0.000 1.044 216 L CA 0.176 55.244 54.840 0.379 0.000 0.807 216 L CB 0.932 43.138 42.059 0.243 0.000 1.192 216 L HN 0.590 nan 8.230 nan 0.000 0.425 217 T N 4.895 119.572 114.554 0.205 0.000 2.893 217 T HA 0.525 4.872 4.350 -0.004 0.000 0.324 217 T C 0.495 175.277 174.700 0.137 0.000 1.082 217 T CA -0.322 61.871 62.100 0.157 0.000 0.983 217 T CB 0.984 69.945 68.868 0.155 0.000 1.005 217 T HN 0.802 nan 8.240 nan 0.000 0.475 218 G N 1.165 110.033 108.800 0.113 0.000 2.516 218 G HA2 0.640 4.597 3.960 -0.004 0.000 0.276 218 G HA3 0.640 4.597 3.960 -0.004 0.000 0.276 218 G C 0.403 175.354 174.900 0.085 0.000 1.390 218 G CA -0.032 45.126 45.100 0.097 0.000 1.050 218 G HN 1.199 nan 8.290 nan 0.000 0.519 219 G N -1.469 107.372 108.800 0.068 0.000 3.055 219 G HA2 -0.009 3.948 3.960 -0.004 0.000 0.686 219 G HA3 -0.009 3.948 3.960 -0.004 0.000 0.686 219 G C 0.481 175.408 174.900 0.045 0.000 1.087 219 G CA 0.462 45.594 45.100 0.053 0.000 0.779 219 G HN 1.032 nan 8.290 nan 0.000 0.599 220 E N 0.622 120.836 120.200 0.024 0.000 2.268 220 E HA -0.082 4.266 4.350 -0.004 0.000 0.195 220 E C 1.189 177.792 176.600 0.005 0.000 0.995 220 E CA 1.108 57.509 56.400 0.003 0.000 0.836 220 E CB 0.081 29.773 29.700 -0.013 0.000 0.763 220 E HN 0.345 nan 8.360 nan 0.000 0.491 221 N N 0.736 119.447 118.700 0.018 0.000 2.177 221 N HA 0.118 4.855 4.740 -0.004 0.000 0.218 221 N C -0.598 174.932 175.510 0.033 0.000 1.182 221 N CA -0.126 52.935 53.050 0.019 0.000 0.882 221 N CB 1.382 39.878 38.487 0.015 0.000 1.052 221 N HN -0.045 nan 8.380 nan 0.000 0.519 222 V N 4.547 124.488 119.914 0.047 0.000 2.557 222 V HA 0.024 4.141 4.120 -0.004 0.000 0.301 222 V C -1.857 174.273 176.094 0.059 0.000 1.026 222 V CA -0.543 61.792 62.300 0.058 0.000 1.137 222 V CB 0.621 32.490 31.823 0.076 0.000 0.917 222 V HN 0.107 nan 8.190 nan 0.000 0.484 223 P HA 0.280 nan 4.420 nan 0.000 0.281 223 P C -2.687 174.642 177.300 0.047 0.000 1.252 223 P CA -1.743 61.383 63.100 0.043 0.000 0.778 223 P CB 0.381 32.099 31.700 0.030 0.000 0.895 224 P HA 0.098 nan 4.420 nan 0.000 0.267 224 P C -0.633 176.652 177.300 -0.024 0.000 1.205 224 P CA 0.255 63.381 63.100 0.044 0.000 0.765 224 P CB 0.360 32.092 31.700 0.053 0.000 0.828 225 V N 5.333 125.202 119.914 -0.075 0.000 2.349 225 V HA 0.330 4.447 4.120 -0.004 0.000 0.284 225 V C -0.154 175.730 176.094 -0.349 0.000 1.014 225 V CA -0.343 61.842 62.300 -0.191 0.000 0.826 225 V CB 0.929 32.660 31.823 -0.153 0.000 1.009 225 V HN 0.364 nan 8.190 nan 0.000 0.431 226 L N 5.191 126.189 121.223 -0.374 0.000 2.342 226 L HA 0.603 4.941 4.340 -0.004 0.000 0.276 226 L C -0.547 176.115 176.870 -0.347 0.000 0.997 226 L CA -0.614 54.017 54.840 -0.348 0.000 0.838 226 L CB 1.507 43.443 42.059 -0.205 0.000 1.224 226 L HN 0.569 nan 8.230 nan 0.000 0.416 227 H N 4.882 123.896 119.070 -0.093 0.000 2.473 227 H HA 0.572 5.126 4.556 -0.004 0.000 0.327 227 H C -0.286 174.988 175.328 -0.090 0.000 1.105 227 H CA -0.394 55.608 56.048 -0.077 0.000 1.280 227 H CB 2.388 32.109 29.762 -0.069 0.000 1.450 227 H HN 0.552 nan 8.280 nan 0.000 0.492 228 I N -0.384 120.209 120.570 0.038 0.000 2.569 228 I HA 0.694 4.861 4.170 -0.004 0.000 0.296 228 I C -0.385 175.715 176.117 -0.030 0.000 1.028 228 I CA -0.663 60.622 61.300 -0.024 0.000 1.082 228 I CB 2.670 40.637 38.000 -0.055 0.000 1.264 228 I HN 0.436 nan 8.210 nan 0.000 0.429 229 T N 2.468 116.988 114.554 -0.056 0.000 3.003 229 T HA 0.224 4.571 4.350 -0.004 0.000 0.354 229 T C -0.683 173.974 174.700 -0.071 0.000 1.651 229 T CA -0.632 61.432 62.100 -0.060 0.000 1.103 229 T CB 1.208 70.044 68.868 -0.052 0.000 1.450 229 T HN 0.926 nan 8.240 nan 0.000 0.484 230 N N 1.332 119.991 118.700 -0.068 0.000 2.276 230 N HA 0.088 4.826 4.740 -0.004 0.000 0.212 230 N C 1.058 176.543 175.510 -0.041 0.000 1.127 230 N CA 0.510 53.524 53.050 -0.061 0.000 0.834 230 N CB 0.152 38.596 38.487 -0.073 0.000 1.014 230 N HN 0.651 nan 8.380 nan 0.000 0.491 231 T N -4.603 109.925 114.554 -0.044 0.000 3.054 231 T HA 0.528 4.875 4.350 -0.004 0.000 0.255 231 T C 0.507 175.182 174.700 -0.043 0.000 1.035 231 T CA -0.303 61.774 62.100 -0.038 0.000 0.941 231 T CB 0.083 68.928 68.868 -0.038 0.000 1.026 231 T HN 0.260 nan 8.240 nan 0.000 0.533 232 A N 1.292 124.080 122.820 -0.053 0.000 2.288 232 A HA 0.694 5.011 4.320 -0.004 0.000 0.320 232 A C -0.127 177.416 177.584 -0.069 0.000 1.217 232 A CA -0.558 51.441 52.037 -0.065 0.000 0.840 232 A CB 0.900 19.851 19.000 -0.082 0.000 1.179 232 A HN 0.320 nan 8.150 nan 0.000 0.504 233 T N 1.842 116.359 114.554 -0.062 0.000 2.841 233 T HA 0.547 4.895 4.350 -0.004 0.000 0.283 233 T C -0.294 174.366 174.700 -0.066 0.000 1.000 233 T CA -0.247 61.818 62.100 -0.058 0.000 0.977 233 T CB 1.541 70.390 68.868 -0.031 0.000 0.979 233 T HN 0.537 nan 8.240 nan 0.000 0.446 234 T N 2.692 117.197 114.554 -0.081 0.000 2.758 234 T HA 0.435 4.783 4.350 -0.004 0.000 0.285 234 T C 0.254 174.953 174.700 -0.002 0.000 0.981 234 T CA -0.489 61.567 62.100 -0.073 0.000 0.965 234 T CB 0.768 69.534 68.868 -0.170 0.000 0.927 234 T HN 0.356 nan 8.240 nan 0.000 0.448 235 V N 5.491 125.421 119.914 0.026 0.000 2.530 235 V HA 0.190 4.308 4.120 -0.004 0.000 0.282 235 V C 1.085 177.242 176.094 0.105 0.000 1.048 235 V CA -0.134 62.199 62.300 0.055 0.000 0.997 235 V CB 0.898 32.747 31.823 0.044 0.000 0.987 235 V HN 0.850 nan 8.190 nan 0.000 0.477 236 L N 4.878 126.169 121.223 0.113 0.000 2.607 236 L HA 0.285 4.622 4.340 -0.004 0.000 0.228 236 L C 0.451 177.390 176.870 0.115 0.000 1.123 236 L CA 0.106 55.035 54.840 0.149 0.000 0.890 236 L CB -0.059 42.091 42.059 0.151 0.000 1.103 236 L HN 0.473 nan 8.230 nan 0.000 0.468 237 L N 1.065 122.343 121.223 0.092 0.000 2.426 237 L HA 0.071 4.409 4.340 -0.004 0.000 0.271 237 L C 0.410 177.323 176.870 0.072 0.000 1.169 237 L CA -0.471 54.418 54.840 0.081 0.000 0.836 237 L CB 0.200 42.300 42.059 0.068 0.000 1.112 237 L HN 0.166 nan 8.230 nan 0.000 0.465 238 D N 1.752 122.201 120.400 0.082 0.000 2.440 238 D HA -0.043 4.595 4.640 -0.004 0.000 0.269 238 D C 0.946 177.257 176.300 0.017 0.000 1.249 238 D CA -0.466 53.574 54.000 0.067 0.000 1.055 238 D CB 0.308 41.183 40.800 0.124 0.000 1.104 238 D HN 0.618 nan 8.370 nan 0.000 0.561 239 E N -0.396 119.752 120.200 -0.086 0.000 2.338 239 E HA -0.166 4.182 4.350 -0.004 0.000 0.197 239 E C 1.191 177.571 176.600 -0.366 0.000 1.007 239 E CA 0.797 57.038 56.400 -0.264 0.000 0.849 239 E CB -0.584 28.874 29.700 -0.402 0.000 0.774 239 E HN 0.498 nan 8.360 nan 0.000 0.506 240 F N 0.733 120.690 119.950 0.011 0.000 2.765 240 F HA 0.367 4.891 4.527 -0.005 0.000 0.302 240 F C 1.611 177.420 175.800 0.014 0.000 1.111 240 F CA 0.414 58.420 58.000 0.011 0.000 1.359 240 F CB 0.552 39.557 39.000 0.009 0.000 1.097 240 F HN 0.172 nan 8.300 nan 0.000 0.577 241 G N 0.861 109.741 108.800 0.134 0.000 2.149 241 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.235 241 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.235 241 G C -0.358 174.604 174.900 0.103 0.000 1.018 241 G CA 0.065 45.222 45.100 0.096 0.000 0.728 241 G HN 0.167 nan 8.290 nan 0.000 0.508 242 V N 0.240 120.229 119.914 0.126 0.000 2.448 242 V HA 0.816 4.933 4.120 -0.004 0.000 0.295 242 V C 1.025 177.177 176.094 0.096 0.000 1.025 242 V CA -0.121 62.240 62.300 0.103 0.000 0.859 242 V CB 1.500 33.381 31.823 0.097 0.000 0.988 242 V HN 0.699 nan 8.190 nan 0.000 0.431 243 G N 4.678 113.531 108.800 0.088 0.000 2.535 243 G HA2 0.612 4.569 3.960 -0.004 0.000 0.303 243 G HA3 0.612 4.569 3.960 -0.004 0.000 0.303 243 G C -2.876 172.077 174.900 0.089 0.000 1.237 243 G CA -1.754 43.402 45.100 0.092 0.000 0.986 243 G HN 0.543 nan 8.290 nan 0.000 0.494 244 P HA 0.144 nan 4.420 nan 0.000 0.265 244 P C -0.566 176.791 177.300 0.095 0.000 1.193 244 P CA 0.304 63.457 63.100 0.089 0.000 0.765 244 P CB 0.509 32.269 31.700 0.099 0.000 0.823 245 L N 3.726 124.998 121.223 0.081 0.000 2.296 245 L HA 0.347 4.684 4.340 -0.004 0.000 0.286 245 L C -0.196 176.731 176.870 0.094 0.000 1.023 245 L CA -0.714 54.177 54.840 0.085 0.000 0.812 245 L CB 1.188 43.279 42.059 0.054 0.000 1.223 245 L HN 0.344 nan 8.230 nan 0.000 0.421 246 C N 3.445 122.824 119.300 0.132 0.000 2.252 246 C HA 0.177 4.635 4.460 -0.004 0.000 0.342 246 C C 0.777 175.840 174.990 0.122 0.000 1.110 246 C CA -1.085 58.020 59.018 0.145 0.000 1.581 246 C CB -1.328 26.523 27.740 0.186 0.000 2.087 246 C HN 0.659 nan 8.230 nan 0.000 0.500 247 K N 1.691 122.146 120.400 0.092 0.000 2.451 247 K HA 0.327 4.644 4.320 -0.004 0.000 0.280 247 K C 1.295 177.941 176.600 0.078 0.000 1.020 247 K CA 0.957 57.282 56.287 0.062 0.000 1.008 247 K CB 0.304 32.821 32.500 0.028 0.000 0.917 247 K HN 0.985 nan 8.250 nan 0.000 0.478 248 G N 3.207 112.041 108.800 0.057 0.000 2.203 248 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.263 248 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.263 248 G C -0.287 174.657 174.900 0.073 0.000 1.012 248 G CA 0.375 45.507 45.100 0.053 0.000 0.749 248 G HN 0.939 nan 8.290 nan 0.000 0.512 249 D N -0.865 119.603 120.400 0.114 0.000 2.723 249 D HA -0.150 4.487 4.640 -0.004 0.000 0.236 249 D C 0.095 176.449 176.300 0.089 0.000 1.138 249 D CA 1.577 55.681 54.000 0.173 0.000 0.676 249 D CB -1.298 39.621 40.800 0.199 0.000 1.069 249 D HN 0.678 nan 8.370 nan 0.000 0.430 250 N N 0.380 119.124 118.700 0.072 0.000 2.284 250 N HA 0.513 5.251 4.740 -0.004 0.000 0.300 250 N C -0.569 174.952 175.510 0.017 0.000 1.047 250 N CA -0.628 52.414 53.050 -0.013 0.000 0.821 250 N CB 2.179 40.641 38.487 -0.042 0.000 1.337 250 N HN 0.064 nan 8.380 nan 0.000 0.482 251 L N 2.576 123.743 121.223 -0.093 0.000 2.307 251 L HA 0.468 4.805 4.340 -0.004 0.000 0.284 251 L C -1.412 175.373 176.870 -0.142 0.000 1.023 251 L CA -0.472 54.341 54.840 -0.045 0.000 0.810 251 L CB 0.454 42.458 42.059 -0.093 0.000 1.231 251 L HN 0.382 nan 8.230 nan 0.000 0.423 252 Y N 5.658 125.912 120.300 -0.076 0.000 2.335 252 Y HA 0.581 5.128 4.550 -0.005 0.000 0.339 252 Y C -0.481 175.343 175.900 -0.127 0.000 0.987 252 Y CA -0.334 57.710 58.100 -0.093 0.000 1.140 252 Y CB 1.266 39.693 38.460 -0.055 0.000 1.173 252 Y HN 0.416 nan 8.280 nan 0.000 0.486 253 L N 3.465 124.607 121.223 -0.135 0.000 2.341 253 L HA 0.697 5.035 4.340 -0.004 0.000 0.278 253 L C -0.461 176.298 176.870 -0.185 0.000 1.005 253 L CA -0.512 54.117 54.840 -0.352 0.000 0.818 253 L CB 1.809 43.319 42.059 -0.917 0.000 1.259 253 L HN 0.512 nan 8.230 nan 0.000 0.418 254 S N 1.535 117.245 115.700 0.016 0.000 2.548 254 S HA 0.934 5.401 4.470 -0.004 0.000 0.286 254 S C -0.814 174.080 174.600 0.490 0.000 1.098 254 S CA -0.723 57.639 58.200 0.269 0.000 0.930 254 S CB 2.391 65.822 63.200 0.385 0.000 1.070 254 S HN 0.762 nan 8.310 nan 0.000 0.480 255 A N 1.274 124.424 122.820 0.549 0.000 2.604 255 A HA 0.826 5.143 4.320 -0.004 0.000 0.295 255 A C -1.762 176.088 177.584 0.444 0.000 1.067 255 A CA -0.679 51.701 52.037 0.571 0.000 0.683 255 A CB 1.307 20.626 19.000 0.531 0.000 1.281 255 A HN 0.704 nan 8.150 nan 0.000 0.407 256 V N 1.520 121.641 119.914 0.346 0.000 2.668 256 V HA 0.526 4.643 4.120 -0.004 0.000 0.304 256 V C -1.360 174.753 176.094 0.031 0.000 1.071 256 V CA -0.594 61.761 62.300 0.092 0.000 0.894 256 V CB 2.152 33.944 31.823 -0.051 0.000 1.008 256 V HN 0.874 nan 8.190 nan 0.000 0.425 257 D N 3.305 123.709 120.400 0.007 0.000 2.656 257 D HA 0.200 4.837 4.640 -0.004 0.000 0.303 257 D C -0.477 175.743 176.300 -0.133 0.000 1.199 257 D CA -0.036 53.939 54.000 -0.042 0.000 0.797 257 D CB 2.104 43.015 40.800 0.186 0.000 1.170 257 D HN 0.272 nan 8.370 nan 0.000 0.509 258 V N 1.349 121.120 119.914 -0.238 0.000 2.415 258 V HA -0.031 4.086 4.120 -0.004 0.000 0.267 258 V C 1.507 177.494 176.094 -0.179 0.000 1.042 258 V CA -0.161 62.041 62.300 -0.162 0.000 1.000 258 V CB 0.884 32.562 31.823 -0.242 0.000 1.015 258 V HN 0.579 nan 8.190 nan 0.000 0.478 259 C N 3.892 123.196 119.300 0.006 0.000 2.563 259 C HA 0.541 4.998 4.460 -0.004 0.000 0.268 259 C C 1.434 176.523 174.990 0.165 0.000 1.365 259 C CA 0.529 59.621 59.018 0.123 0.000 1.754 259 C CB -1.408 26.417 27.740 0.142 0.000 1.932 259 C HN 1.182 nan 8.230 nan 0.000 0.536 260 G N -0.371 108.558 108.800 0.216 0.000 2.302 260 G HA2 0.166 4.123 3.960 -0.004 0.000 0.264 260 G HA3 0.166 4.123 3.960 -0.004 0.000 0.264 260 G C -1.364 173.686 174.900 0.250 0.000 1.335 260 G CA -0.773 44.476 45.100 0.249 0.000 0.982 260 G HN 0.043 nan 8.290 nan 0.000 0.473 261 M N 0.388 120.045 119.600 0.095 0.000 2.383 261 M HA 0.561 5.038 4.480 -0.004 0.000 0.325 261 M C -0.878 175.479 176.300 0.095 0.000 1.092 261 M CA -0.576 54.723 55.300 -0.001 0.000 0.961 261 M CB 2.413 34.872 32.600 -0.236 0.000 1.672 261 M HN 0.496 nan 8.290 nan 0.000 0.438 262 F N 1.723 121.684 119.950 0.019 0.000 2.404 262 F HA 0.426 4.951 4.527 -0.003 0.000 0.345 262 F C -0.391 175.422 175.800 0.020 0.000 1.110 262 F CA -0.166 57.871 58.000 0.063 0.000 1.130 262 F CB 1.019 40.145 39.000 0.211 0.000 1.129 262 F HN 0.405 nan 8.300 nan 0.000 0.500 263 T N 6.197 120.262 114.554 -0.813 0.000 2.756 263 T HA 0.226 4.574 4.350 -0.004 0.000 0.290 263 T C -0.350 173.740 174.700 -1.016 0.000 0.985 263 T CA -0.828 60.864 62.100 -0.681 0.000 0.955 263 T CB 0.476 69.120 68.868 -0.374 0.000 0.930 263 T HN 0.693 nan 8.240 nan 0.000 0.451 264 N N 2.445 120.753 118.700 -0.654 0.000 2.405 264 N HA 0.228 4.965 4.740 -0.004 0.000 0.269 264 N C 1.162 176.542 175.510 -0.217 0.000 1.249 264 N CA -0.860 51.956 53.050 -0.390 0.000 0.974 264 N CB 0.668 39.104 38.487 -0.086 0.000 1.204 264 N HN 0.333 nan 8.380 nan 0.000 0.565 265 R N -0.822 119.613 120.500 -0.109 0.000 2.117 265 R HA -0.147 4.190 4.340 -0.004 0.000 0.243 265 R C 1.665 177.923 176.300 -0.071 0.000 1.143 265 R CA 1.881 57.936 56.100 -0.074 0.000 0.968 265 R CB -0.655 29.626 30.300 -0.033 0.000 0.863 265 R HN 0.836 nan 8.270 nan 0.000 0.444 266 S N -1.153 114.506 115.700 -0.068 0.000 2.522 266 S HA 0.072 4.540 4.470 -0.004 0.000 0.227 266 S C 1.514 176.071 174.600 -0.072 0.000 0.986 266 S CA 0.677 58.842 58.200 -0.058 0.000 0.929 266 S CB 0.581 63.754 63.200 -0.045 0.000 0.769 266 S HN 0.553 nan 8.310 nan 0.000 0.529 267 G N 0.381 109.119 108.800 -0.103 0.000 2.213 267 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.226 267 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.226 267 G C 0.171 174.997 174.900 -0.122 0.000 0.992 267 G CA -0.023 45.010 45.100 -0.112 0.000 0.632 267 G HN 0.635 nan 8.290 nan 0.000 0.511 268 S N 1.062 116.697 115.700 -0.108 0.000 2.560 268 S HA 0.462 4.930 4.470 -0.004 0.000 0.284 268 S C 0.280 174.800 174.600 -0.133 0.000 1.327 268 S CA 0.331 58.472 58.200 -0.099 0.000 1.055 268 S CB 1.097 64.259 63.200 -0.063 0.000 0.868 268 S HN 0.556 nan 8.310 nan 0.000 0.506 269 Q N 1.567 121.287 119.800 -0.134 0.000 2.365 269 Q HA 0.478 4.815 4.340 -0.004 0.000 0.269 269 Q C -1.020 174.899 176.000 -0.135 0.000 1.061 269 Q CA -0.667 55.039 55.803 -0.162 0.000 0.816 269 Q CB 1.990 30.594 28.738 -0.223 0.000 1.325 269 Q HN 0.595 nan 8.270 nan 0.000 0.446 270 Q N 0.950 120.727 119.800 -0.037 0.000 2.372 270 Q HA 0.353 4.691 4.340 -0.004 0.000 0.273 270 Q C -1.367 174.671 176.000 0.063 0.000 1.078 270 Q CA -0.726 55.106 55.803 0.048 0.000 0.806 270 Q CB 1.959 30.877 28.738 0.301 0.000 1.332 270 Q HN 0.483 nan 8.270 nan 0.000 0.435 271 W N 1.457 122.834 121.300 0.129 0.000 2.193 271 W HA 0.234 4.892 4.660 -0.003 0.000 0.338 271 W C 0.562 177.099 176.519 0.031 0.000 1.310 271 W CA 0.046 57.434 57.345 0.071 0.000 1.243 271 W CB 0.398 29.882 29.460 0.040 0.000 1.165 271 W HN 0.336 nan 8.180 nan 0.000 0.566 272 R N 2.046 122.669 120.500 0.204 0.000 2.480 272 R HA 0.668 5.005 4.340 -0.004 0.000 0.306 272 R C -0.367 175.903 176.300 -0.050 0.000 0.958 272 R CA -0.579 55.447 56.100 -0.124 0.000 0.861 272 R CB 1.108 31.248 30.300 -0.266 0.000 1.171 272 R HN 0.564 nan 8.270 nan 0.000 0.445 273 G N 2.933 111.670 108.800 -0.106 0.000 2.537 273 G HA2 0.713 4.670 3.960 -0.004 0.000 0.308 273 G HA3 0.713 4.670 3.960 -0.004 0.000 0.308 273 G C -1.427 173.446 174.900 -0.046 0.000 1.237 273 G CA -0.649 44.427 45.100 -0.041 0.000 0.968 273 G HN 0.442 nan 8.290 nan 0.000 0.481 274 L N -0.087 121.145 121.223 0.015 0.000 2.350 274 L HA 0.463 4.800 4.340 -0.004 0.000 0.260 274 L C 0.329 177.241 176.870 0.071 0.000 1.015 274 L CA -0.923 53.932 54.840 0.025 0.000 0.821 274 L CB 2.405 44.479 42.059 0.024 0.000 1.370 274 L HN 0.492 nan 8.230 nan 0.000 0.416 275 S N 0.634 116.380 115.700 0.076 0.000 2.593 275 S HA 0.367 4.834 4.470 -0.004 0.000 0.269 275 S C -0.261 174.424 174.600 0.142 0.000 1.334 275 S CA -0.340 57.946 58.200 0.143 0.000 1.015 275 S CB 0.866 64.155 63.200 0.149 0.000 0.912 275 S HN 0.466 nan 8.310 nan 0.000 0.541 276 R N 0.887 121.513 120.500 0.209 0.000 2.561 276 R HA 0.340 4.677 4.340 -0.004 0.000 0.297 276 R C -1.645 174.775 176.300 0.201 0.000 0.969 276 R CA -0.650 55.524 56.100 0.124 0.000 0.879 276 R CB 0.846 31.183 30.300 0.061 0.000 1.178 276 R HN 0.745 nan 8.270 nan 0.000 0.445 277 Y N 4.666 124.931 120.300 -0.057 0.000 2.304 277 Y HA 0.404 4.951 4.550 -0.005 0.000 0.328 277 Y C -1.540 174.231 175.900 -0.215 0.000 1.123 277 Y CA -0.083 58.016 58.100 -0.002 0.000 1.218 277 Y CB 0.663 39.097 38.460 -0.043 0.000 1.207 277 Y HN 0.485 nan 8.280 nan 0.000 0.495 278 F N 5.440 124.978 119.950 -0.687 0.000 2.529 278 F HA 0.460 4.984 4.527 -0.005 0.000 0.320 278 F C -0.484 174.773 175.800 -0.904 0.000 1.118 278 F CA -1.016 56.601 58.000 -0.639 0.000 0.915 278 F CB 1.954 40.765 39.000 -0.316 0.000 1.161 278 F HN 0.343 nan 8.300 nan 0.000 0.445 279 K N 3.449 123.555 120.400 -0.491 0.000 2.502 279 K HA 0.707 5.024 4.320 -0.004 0.000 0.254 279 K C -1.991 174.549 176.600 -0.099 0.000 0.947 279 K CA -0.449 55.678 56.287 -0.266 0.000 0.834 279 K CB 1.706 34.129 32.500 -0.129 0.000 1.112 279 K HN 0.527 nan 8.250 nan 0.000 0.427 280 V N 4.412 124.285 119.914 -0.069 0.000 2.448 280 V HA 0.290 4.408 4.120 -0.004 0.000 0.295 280 V C -0.515 175.554 176.094 -0.042 0.000 1.025 280 V CA -0.962 61.319 62.300 -0.031 0.000 0.859 280 V CB 1.656 33.468 31.823 -0.018 0.000 0.988 280 V HN 0.703 nan 8.190 nan 0.000 0.431 281 Q N 4.360 124.152 119.800 -0.013 0.000 2.257 281 Q HA 0.680 5.017 4.340 -0.004 0.000 0.255 281 Q C -1.111 174.901 176.000 0.020 0.000 0.920 281 Q CA -0.372 55.427 55.803 -0.005 0.000 0.927 281 Q CB 2.282 31.030 28.738 0.016 0.000 1.229 281 Q HN 0.550 nan 8.270 nan 0.000 0.433 282 L N 2.248 123.481 121.223 0.016 0.000 2.354 282 L HA 0.623 4.960 4.340 -0.004 0.000 0.264 282 L C -0.068 176.969 176.870 0.278 0.000 1.008 282 L CA -0.738 54.172 54.840 0.116 0.000 0.819 282 L CB 1.895 43.977 42.059 0.038 0.000 1.339 282 L HN 0.544 nan 8.230 nan 0.000 0.420 283 R N 0.108 120.824 120.500 0.360 0.000 2.795 283 R HA 0.649 4.987 4.340 -0.004 0.000 0.275 283 R C -1.284 175.153 176.300 0.228 0.000 0.981 283 R CA -1.054 55.242 56.100 0.328 0.000 0.917 283 R CB 1.638 32.033 30.300 0.159 0.000 1.202 283 R HN 0.349 nan 8.270 nan 0.000 0.469 284 K N 1.923 122.294 120.400 -0.047 0.000 2.339 284 K HA 0.173 4.490 4.320 -0.004 0.000 0.286 284 K C -0.367 176.146 176.600 -0.145 0.000 1.050 284 K CA -0.244 55.848 56.287 -0.326 0.000 0.956 284 K CB 1.095 33.297 32.500 -0.496 0.000 0.990 284 K HN 0.427 nan 8.250 nan 0.000 0.475 285 R N 2.253 122.674 120.500 -0.131 0.000 2.534 285 R HA 0.212 4.550 4.340 -0.004 0.000 0.301 285 R C -0.892 175.356 176.300 -0.086 0.000 0.961 285 R CA -0.771 55.287 56.100 -0.069 0.000 0.871 285 R CB 1.351 31.640 30.300 -0.018 0.000 1.170 285 R HN 0.504 nan 8.270 nan 0.000 0.446 286 R N 2.881 123.341 120.500 -0.067 0.000 2.390 286 R HA 0.435 4.772 4.340 -0.004 0.000 0.291 286 R C -1.204 175.068 176.300 -0.045 0.000 1.070 286 R CA -0.327 55.736 56.100 -0.063 0.000 1.014 286 R CB 1.041 31.308 30.300 -0.054 0.000 1.007 286 R HN 0.361 nan 8.270 nan 0.000 0.466 287 V N 4.086 123.973 119.914 -0.045 0.000 2.789 287 V HA 0.314 4.431 4.120 -0.004 0.000 0.311 287 V C -0.681 175.393 176.094 -0.034 0.000 1.073 287 V CA -0.911 61.368 62.300 -0.035 0.000 0.921 287 V CB 2.105 33.909 31.823 -0.031 0.000 1.009 287 V HN 0.717 nan 8.190 nan 0.000 0.426 288 K N 3.238 123.620 120.400 -0.030 0.000 2.183 288 K HA 0.645 4.962 4.320 -0.004 0.000 0.274 288 K C 0.499 177.084 176.600 -0.026 0.000 1.009 288 K CA 0.986 57.257 56.287 -0.028 0.000 0.888 288 K CB 0.805 33.289 32.500 -0.026 0.000 1.078 288 K HN 1.215 nan 8.250 nan 0.000 0.459 289 N N 0.000 118.685 118.700 -0.024 0.000 1.763 289 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 289 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 289 N CB 0.000 38.475 38.487 -0.021 0.000 1.341 289 N HN 0.000 nan 8.380 nan 0.000 0.667