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_B DATA FIRST_RESID 24 DATA SEQUENCE VEVLEVKTGV DSITEVECFL TPEMGDPDEH LRGFSKSISI SDTFESDSPN DATA SEQUENCE RDMLPCYSVA RIPLPNLNXX 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 KRRVK 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 0.000 176.074 176.094 -0.034 0.000 1.182 24 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 24 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 25 E N 3.023 123.203 120.200 -0.033 0.000 2.227 25 E HA 0.699 5.049 4.350 -0.000 0.000 0.282 25 E C -0.964 175.616 176.600 -0.033 0.000 1.015 25 E CA -0.581 55.796 56.400 -0.038 0.000 0.823 25 E CB 1.789 31.468 29.700 -0.035 0.000 1.081 25 E HN 0.710 nan 8.360 nan 0.000 0.396 26 V N 6.440 126.333 119.914 -0.034 0.000 2.383 26 V HA 0.153 4.273 4.120 -0.000 0.000 0.275 26 V C 0.363 176.446 176.094 -0.019 0.000 1.036 26 V CA -0.487 61.800 62.300 -0.023 0.000 0.889 26 V CB 0.672 32.486 31.823 -0.015 0.000 0.985 26 V HN 0.675 nan 8.190 nan 0.000 0.459 27 L N 3.144 124.356 121.223 -0.019 0.000 2.836 27 L HA 0.568 4.908 4.340 -0.000 0.000 0.216 27 L C 0.824 177.687 176.870 -0.012 0.000 1.861 27 L CA -0.349 54.481 54.840 -0.017 0.000 2.145 27 L CB 0.184 42.230 42.059 -0.022 0.000 2.671 27 L HN 0.769 nan 8.230 nan 0.000 0.594 28 E N 0.713 120.904 120.200 -0.015 0.000 2.373 28 E HA 0.164 4.514 4.350 -0.000 0.000 0.263 28 E C -0.782 175.808 176.600 -0.017 0.000 1.073 28 E CA -0.371 56.022 56.400 -0.011 0.000 0.894 28 E CB 1.051 30.744 29.700 -0.012 0.000 1.008 28 E HN 0.115 nan 8.360 nan 0.000 0.420 29 V N 3.224 123.133 119.914 -0.008 0.000 2.614 29 V HA 0.059 4.179 4.120 -0.000 0.000 0.291 29 V C 0.746 176.828 176.094 -0.020 0.000 1.049 29 V CA -0.473 61.821 62.300 -0.010 0.000 1.038 29 V CB 0.834 32.663 31.823 0.009 0.000 0.980 29 V HN 0.533 nan 8.190 nan 0.000 0.481 30 K N 3.487 123.863 120.400 -0.039 0.000 2.270 30 K HA 0.353 4.673 4.320 -0.000 0.000 0.276 30 K C 0.359 176.949 176.600 -0.017 0.000 1.023 30 K CA -0.085 56.177 56.287 -0.042 0.000 0.955 30 K CB 1.054 33.505 32.500 -0.081 0.000 0.975 30 K HN 0.921 nan 8.250 nan 0.000 0.471 31 T N -2.103 112.445 114.554 -0.010 0.000 2.919 31 T HA 0.796 5.146 4.350 -0.000 0.000 0.282 31 T C 0.429 175.133 174.700 0.005 0.000 1.020 31 T CA -0.237 61.865 62.100 0.004 0.000 0.994 31 T CB 1.850 70.721 68.868 0.005 0.000 1.180 31 T HN 0.783 nan 8.240 nan 0.000 0.566 32 G N -0.897 107.912 108.800 0.014 0.000 2.555 32 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.686 32 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.686 32 G C 0.318 175.235 174.900 0.028 0.000 1.275 32 G CA -0.352 44.758 45.100 0.016 0.000 0.871 32 G HN 1.184 nan 8.290 nan 0.000 0.603 33 V N 0.629 120.560 119.914 0.028 0.000 2.427 33 V HA -0.058 4.062 4.120 -0.000 0.000 0.248 33 V C 2.394 178.521 176.094 0.055 0.000 1.051 33 V CA 2.728 65.050 62.300 0.036 0.000 1.048 33 V CB -0.489 31.351 31.823 0.027 0.000 0.666 33 V HN 0.910 nan 8.190 nan 0.000 0.456 34 D N 0.125 120.559 120.400 0.056 0.000 2.340 34 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 34 D C 1.802 178.174 176.300 0.120 0.000 1.039 34 D CA 0.986 55.036 54.000 0.084 0.000 0.866 34 D CB -0.085 40.750 40.800 0.060 0.000 0.913 34 D HN 0.592 nan 8.370 nan 0.000 0.523 35 S N 0.159 115.916 115.700 0.095 0.000 2.575 35 S HA 0.144 4.613 4.470 -0.000 0.000 0.215 35 S C 0.984 175.716 174.600 0.220 0.000 0.966 35 S CA -0.675 57.570 58.200 0.076 0.000 0.911 35 S CB -0.726 62.486 63.200 0.020 0.000 0.780 35 S HN 0.476 nan 8.310 nan 0.000 0.514 36 I N -2.203 118.529 120.570 0.270 0.000 2.740 36 I HA 0.843 5.013 4.170 -0.000 0.000 0.303 36 I C -0.485 175.755 176.117 0.206 0.000 1.044 36 I CA -0.709 60.762 61.300 0.286 0.000 1.064 36 I CB 2.269 40.349 38.000 0.134 0.000 1.249 36 I HN -0.064 nan 8.210 nan 0.000 0.433 37 T N 2.023 116.577 114.554 -0.001 0.000 2.816 37 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 37 T C -1.734 172.833 174.700 -0.221 0.000 1.230 37 T CA -0.464 61.491 62.100 -0.242 0.000 1.007 37 T CB 2.039 70.507 68.868 -0.667 0.000 1.289 37 T HN 0.882 nan 8.240 nan 0.000 0.508 38 E N 1.436 121.510 120.200 -0.210 0.000 2.272 38 E HA 0.645 4.995 4.350 -0.000 0.000 0.269 38 E C -1.688 174.798 176.600 -0.190 0.000 0.877 38 E CA -0.701 55.603 56.400 -0.160 0.000 0.755 38 E CB 1.908 31.548 29.700 -0.099 0.000 1.192 38 E HN 0.392 nan 8.360 nan 0.000 0.422 39 V N 3.773 123.576 119.914 -0.185 0.000 2.495 39 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 39 V C -0.516 175.461 176.094 -0.194 0.000 1.031 39 V CA -0.539 61.645 62.300 -0.193 0.000 0.871 39 V CB 1.693 33.392 31.823 -0.207 0.000 0.988 39 V HN 0.714 nan 8.190 nan 0.000 0.432 40 E N 3.549 123.627 120.200 -0.203 0.000 2.275 40 E HA 0.723 5.073 4.350 -0.000 0.000 0.270 40 E C -1.316 175.114 176.600 -0.284 0.000 0.882 40 E CA -0.382 55.858 56.400 -0.266 0.000 0.758 40 E CB 2.052 31.652 29.700 -0.166 0.000 1.195 40 E HN 1.003 nan 8.360 nan 0.000 0.419 41 C N 1.077 120.137 119.300 -0.400 0.000 3.253 41 C HA 0.631 5.090 4.460 -0.000 0.000 0.342 41 C C -1.692 173.093 174.990 -0.342 0.000 1.306 41 C CA -1.182 57.632 59.018 -0.340 0.000 1.207 41 C CB 0.080 27.713 27.740 -0.179 0.000 1.479 41 C HN 0.583 nan 8.230 nan 0.000 0.469 42 F N 1.147 121.157 119.950 0.101 0.000 2.450 42 F HA 0.752 5.279 4.527 0.000 0.000 0.332 42 F C 0.005 175.878 175.800 0.122 0.000 1.093 42 F CA -0.960 57.132 58.000 0.153 0.000 1.003 42 F CB 1.501 40.580 39.000 0.132 0.000 1.151 42 F HN 0.527 nan 8.300 nan 0.000 0.474 43 L N 3.165 124.608 121.223 0.367 0.000 2.298 43 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 43 L C 0.139 177.144 176.870 0.225 0.000 1.013 43 L CA -0.472 54.515 54.840 0.246 0.000 0.824 43 L CB 1.043 43.261 42.059 0.264 0.000 1.221 43 L HN 0.755 nan 8.230 nan 0.000 0.418 44 T N 3.612 118.261 114.554 0.159 0.000 2.910 44 T HA 0.549 4.899 4.350 -0.000 0.000 0.293 44 T C -2.469 172.296 174.700 0.108 0.000 1.015 44 T CA -1.500 60.670 62.100 0.116 0.000 1.094 44 T CB 0.867 69.784 68.868 0.083 0.000 0.968 44 T HN 0.434 nan 8.240 nan 0.000 0.521 45 P HA 0.298 nan 4.420 nan 0.000 0.274 45 P C -0.663 176.676 177.300 0.065 0.000 1.231 45 P CA -0.361 62.781 63.100 0.070 0.000 0.790 45 P CB 0.620 32.341 31.700 0.035 0.000 0.951 46 E N 2.558 122.796 120.200 0.064 0.000 2.683 46 E HA 0.210 4.559 4.350 -0.000 0.000 0.224 46 E C 0.508 177.140 176.600 0.054 0.000 1.046 46 E CA -0.518 55.924 56.400 0.069 0.000 0.811 46 E CB 0.827 30.581 29.700 0.090 0.000 1.296 46 E HN 0.355 nan 8.360 nan 0.000 0.421 47 M N -0.596 119.041 119.600 0.061 0.000 2.514 47 M HA 0.163 4.643 4.480 -0.000 0.000 0.258 47 M C 1.210 177.583 176.300 0.122 0.000 1.119 47 M CA 0.707 56.051 55.300 0.073 0.000 1.111 47 M CB 0.170 32.827 32.600 0.095 0.000 1.390 47 M HN 0.580 nan 8.290 nan 0.000 0.475 48 G N -0.338 108.532 108.800 0.117 0.000 3.134 48 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.195 48 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.195 48 G C -0.361 174.609 174.900 0.116 0.000 1.054 48 G CA -0.234 44.940 45.100 0.123 0.000 0.828 48 G HN 0.332 nan 8.290 nan 0.000 0.462 49 D N 0.826 121.308 120.400 0.136 0.000 2.904 49 D HA -0.125 4.515 4.640 -0.000 0.000 0.231 49 D C -0.933 175.424 176.300 0.094 0.000 1.185 49 D CA 1.142 55.216 54.000 0.123 0.000 0.783 49 D CB -0.505 40.352 40.800 0.094 0.000 0.961 49 D HN 0.479 nan 8.370 nan 0.000 0.409 50 P HA -0.105 nan 4.420 nan 0.000 0.223 50 P C 0.332 177.657 177.300 0.043 0.000 1.151 50 P CA 1.400 64.543 63.100 0.072 0.000 0.787 50 P CB 0.447 32.195 31.700 0.080 0.000 0.788 51 D N -1.907 118.513 120.400 0.032 0.000 2.759 51 D HA -0.005 4.634 4.640 -0.000 0.000 0.321 51 D C 0.796 177.064 176.300 -0.054 0.000 1.267 51 D CA -0.732 53.263 54.000 -0.009 0.000 0.933 51 D CB 0.022 40.824 40.800 0.003 0.000 1.431 51 D HN -0.049 nan 8.370 nan 0.000 0.504 52 E N -0.939 119.157 120.200 -0.174 0.000 2.472 52 E HA -0.179 4.171 4.350 -0.000 0.000 0.200 52 E C 0.199 176.608 176.600 -0.318 0.000 1.046 52 E CA 0.839 57.079 56.400 -0.266 0.000 0.871 52 E CB -0.365 29.117 29.700 -0.363 0.000 0.806 52 E HN 0.449 nan 8.360 nan 0.000 0.533 53 H N -0.076 118.995 119.070 0.001 0.000 2.652 53 H HA 0.289 4.846 4.556 0.000 0.000 0.274 53 H C 0.928 176.245 175.328 -0.019 0.000 1.021 53 H CA 0.076 56.115 56.048 -0.015 0.000 1.187 53 H CB 0.761 30.498 29.762 -0.042 0.000 1.505 53 H HN 0.155 nan 8.280 nan 0.000 0.530 54 L N 1.319 122.596 121.223 0.090 0.000 3.110 54 L HA 0.222 4.562 4.340 -0.000 0.000 0.266 54 L C 0.615 177.646 176.870 0.269 0.000 1.257 54 L CA -0.433 54.468 54.840 0.102 0.000 1.038 54 L CB 0.510 42.574 42.059 0.008 0.000 1.395 54 L HN -0.128 nan 8.230 nan 0.000 0.566 55 R N 0.929 121.549 120.500 0.201 0.000 2.537 55 R HA 0.225 4.564 4.340 -0.000 0.000 0.281 55 R C 1.275 177.710 176.300 0.225 0.000 0.988 55 R CA 1.535 57.740 56.100 0.175 0.000 1.077 55 R CB 0.198 30.562 30.300 0.107 0.000 0.932 55 R HN 0.374 nan 8.270 nan 0.000 0.409 56 G N 2.555 111.435 108.800 0.133 0.000 2.213 56 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.236 56 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.236 56 G C -0.157 174.661 174.900 -0.135 0.000 0.991 56 G CA 0.032 45.118 45.100 -0.022 0.000 0.629 56 G HN 0.486 nan 8.290 nan 0.000 0.517 57 F N 1.694 121.689 119.950 0.075 0.000 2.507 57 F HA 0.699 5.225 4.527 -0.000 0.000 0.327 57 F C 0.981 176.863 175.800 0.137 0.000 1.068 57 F CA -0.254 57.812 58.000 0.110 0.000 0.965 57 F CB 1.958 41.010 39.000 0.086 0.000 1.192 57 F HN 0.240 nan 8.300 nan 0.000 0.476 58 S N 1.116 117.046 115.700 0.384 0.000 2.693 58 S HA 0.379 4.849 4.470 -0.000 0.000 0.276 58 S C -0.307 174.444 174.600 0.252 0.000 1.192 58 S CA -1.009 57.381 58.200 0.317 0.000 0.994 58 S CB 1.249 64.713 63.200 0.439 0.000 1.012 58 S HN 0.664 nan 8.310 nan 0.000 0.550 59 K N 0.628 121.138 120.400 0.183 0.000 2.380 59 K HA 0.114 4.434 4.320 -0.000 0.000 0.267 59 K C -0.090 176.566 176.600 0.094 0.000 0.990 59 K CA -0.093 56.265 56.287 0.119 0.000 0.946 59 K CB 0.137 32.692 32.500 0.092 0.000 0.937 59 K HN 0.691 nan 8.250 nan 0.000 0.491 60 S N 2.620 118.349 115.700 0.050 0.000 2.558 60 S HA 0.027 4.497 4.470 -0.000 0.000 0.288 60 S C 0.270 174.858 174.600 -0.021 0.000 1.318 60 S CA -0.488 57.713 58.200 0.002 0.000 1.056 60 S CB 0.211 63.404 63.200 -0.011 0.000 0.853 60 S HN 0.327 nan 8.310 nan 0.000 0.505 61 I N 2.992 123.514 120.570 -0.079 0.000 2.471 61 I HA 0.199 4.368 4.170 -0.000 0.000 0.286 61 I C 0.710 176.790 176.117 -0.061 0.000 1.079 61 I CA 0.249 61.497 61.300 -0.085 0.000 1.398 61 I CB 0.242 38.131 38.000 -0.185 0.000 1.403 61 I HN 0.428 nan 8.210 nan 0.000 0.530 62 S N 6.777 122.455 115.700 -0.036 0.000 2.578 62 S HA 0.725 5.195 4.470 -0.000 0.000 0.301 62 S C -0.153 174.429 174.600 -0.030 0.000 1.091 62 S CA -0.590 57.592 58.200 -0.032 0.000 1.032 62 S CB 2.192 65.379 63.200 -0.021 0.000 1.064 62 S HN 0.361 nan 8.310 nan 0.000 0.508 63 I N 2.084 122.639 120.570 -0.025 0.000 2.406 63 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 63 I C 0.476 176.590 176.117 -0.004 0.000 0.999 63 I CA -0.548 60.744 61.300 -0.014 0.000 1.124 63 I CB 1.914 39.908 38.000 -0.009 0.000 1.289 63 I HN 0.656 nan 8.210 nan 0.000 0.441 64 S N 2.956 118.657 115.700 0.002 0.000 2.585 64 S HA 0.146 4.616 4.470 -0.000 0.000 0.273 64 S C 0.427 175.046 174.600 0.030 0.000 1.339 64 S CA -0.518 57.686 58.200 0.007 0.000 1.028 64 S CB 1.125 64.324 63.200 -0.002 0.000 0.906 64 S HN 0.576 nan 8.310 nan 0.000 0.528 65 D N 0.795 121.207 120.400 0.020 0.000 2.323 65 D HA 0.113 4.752 4.640 -0.000 0.000 0.209 65 D C 0.842 177.162 176.300 0.033 0.000 0.973 65 D CA 1.098 55.110 54.000 0.020 0.000 0.874 65 D CB 0.123 40.926 40.800 0.004 0.000 0.930 65 D HN 0.836 nan 8.370 nan 0.000 0.521 66 T N -3.738 110.849 114.554 0.055 0.000 2.864 66 T HA 0.265 4.615 4.350 -0.000 0.000 0.299 66 T C 0.650 175.471 174.700 0.201 0.000 1.166 66 T CA -0.738 61.412 62.100 0.082 0.000 1.007 66 T CB 0.902 69.790 68.868 0.033 0.000 1.219 66 T HN -0.334 nan 8.240 nan 0.000 0.506 67 F N 0.898 120.822 119.950 -0.043 0.000 2.126 67 F HA 0.019 4.545 4.527 -0.001 0.000 0.299 67 F C 2.607 178.336 175.800 -0.118 0.000 1.096 67 F CA 1.595 59.556 58.000 -0.065 0.000 1.255 67 F CB -0.537 38.421 39.000 -0.070 0.000 0.997 67 F HN 0.806 nan 8.300 nan 0.000 0.479 68 E N 0.201 120.450 120.200 0.082 0.000 2.153 68 E HA -0.170 4.179 4.350 -0.000 0.000 0.194 68 E C 1.896 178.455 176.600 -0.070 0.000 0.988 68 E CA 1.480 57.855 56.400 -0.042 0.000 0.811 68 E CB -0.094 29.587 29.700 -0.032 0.000 0.746 68 E HN 0.410 nan 8.360 nan 0.000 0.466 69 S N 0.131 115.809 115.700 -0.037 0.000 2.605 69 S HA -0.005 4.465 4.470 -0.000 0.000 0.217 69 S C 0.334 174.886 174.600 -0.079 0.000 0.958 69 S CA -0.337 57.831 58.200 -0.054 0.000 0.919 69 S CB 0.040 63.223 63.200 -0.029 0.000 0.780 69 S HN 0.009 nan 8.310 nan 0.000 0.507 70 D N 2.584 122.921 120.400 -0.105 0.000 2.389 70 D HA 0.227 4.867 4.640 -0.000 0.000 0.263 70 D C -0.543 175.622 176.300 -0.224 0.000 1.255 70 D CA 0.580 54.486 54.000 -0.156 0.000 0.914 70 D CB 0.377 41.054 40.800 -0.204 0.000 1.116 70 D HN 0.211 nan 8.370 nan 0.000 0.502 71 S N 4.903 120.492 115.700 -0.184 0.000 2.317 71 S HA 0.307 4.777 4.470 -0.000 0.000 0.144 71 S C -2.731 171.780 174.600 -0.148 0.000 1.660 71 S CA -1.151 56.932 58.200 -0.195 0.000 1.273 71 S CB 0.423 63.542 63.200 -0.135 0.000 1.330 71 S HN 0.320 nan 8.310 nan 0.000 0.395 72 P HA 0.180 nan 4.420 nan 0.000 0.271 72 P C -0.372 176.909 177.300 -0.032 0.000 1.216 72 P CA -0.166 62.889 63.100 -0.076 0.000 0.771 72 P CB 0.334 32.002 31.700 -0.054 0.000 0.864 73 N N 1.498 120.199 118.700 0.002 0.000 2.453 73 N HA 0.026 4.766 4.740 -0.000 0.000 0.253 73 N C 1.539 177.083 175.510 0.056 0.000 1.252 73 N CA -0.463 52.602 53.050 0.024 0.000 0.917 73 N CB 0.778 39.282 38.487 0.028 0.000 1.117 73 N HN 0.428 nan 8.380 nan 0.000 0.442 74 R N 1.272 121.809 120.500 0.062 0.000 2.103 74 R HA -0.188 4.152 4.340 -0.000 0.000 0.242 74 R C 0.784 177.139 176.300 0.092 0.000 1.142 74 R CA 2.014 58.164 56.100 0.083 0.000 0.960 74 R CB -0.161 30.185 30.300 0.077 0.000 0.858 74 R HN 0.721 nan 8.270 nan 0.000 0.439 75 D N -0.583 119.867 120.400 0.084 0.000 2.363 75 D HA -0.159 4.481 4.640 -0.000 0.000 0.226 75 D C 1.528 177.904 176.300 0.128 0.000 1.020 75 D CA 0.606 54.664 54.000 0.098 0.000 0.892 75 D CB -0.145 40.705 40.800 0.082 0.000 0.900 75 D HN 0.307 nan 8.370 nan 0.000 0.531 76 M N -0.187 119.490 119.600 0.130 0.000 2.428 76 M HA 0.215 4.695 4.480 -0.000 0.000 0.239 76 M C -0.402 176.037 176.300 0.231 0.000 1.121 76 M CA 0.054 55.458 55.300 0.174 0.000 1.019 76 M CB 0.421 33.095 32.600 0.123 0.000 1.485 76 M HN -0.109 nan 8.290 nan 0.000 0.484 77 L N 2.105 123.427 121.223 0.164 0.000 2.295 77 L HA 0.459 4.799 4.340 -0.000 0.000 0.281 77 L C -2.361 174.538 176.870 0.050 0.000 1.018 77 L CA -2.062 52.849 54.840 0.119 0.000 0.841 77 L CB 0.926 43.062 42.059 0.128 0.000 1.218 77 L HN -0.102 nan 8.230 nan 0.000 0.424 78 P HA 0.077 nan 4.420 nan 0.000 0.269 78 P C -0.760 176.503 177.300 -0.062 0.000 1.209 78 P CA -0.237 62.790 63.100 -0.122 0.000 0.776 78 P CB 0.708 32.189 31.700 -0.366 0.000 0.876 79 C N 1.961 121.264 119.300 0.005 0.000 2.667 79 C HA 0.413 4.872 4.460 -0.000 0.000 0.323 79 C C -0.216 174.835 174.990 0.101 0.000 1.214 79 C CA -0.479 58.601 59.018 0.104 0.000 1.721 79 C CB 0.569 28.404 27.740 0.158 0.000 2.275 79 C HN 0.501 nan 8.230 nan 0.000 0.491 80 Y N 1.414 121.789 120.300 0.126 0.000 2.610 80 Y HA 0.180 4.730 4.550 0.000 0.000 0.332 80 Y C 1.160 177.143 175.900 0.138 0.000 1.201 80 Y CA 1.026 59.205 58.100 0.131 0.000 1.465 80 Y CB 0.514 39.026 38.460 0.086 0.000 1.283 80 Y HN 0.618 nan 8.280 nan 0.000 0.563 81 S N 2.234 118.108 115.700 0.290 0.000 2.585 81 S HA 0.624 5.094 4.470 -0.000 0.000 0.277 81 S C -0.879 173.855 174.600 0.224 0.000 1.241 81 S CA -0.763 57.571 58.200 0.224 0.000 1.041 81 S CB 1.604 64.921 63.200 0.193 0.000 0.987 81 S HN 0.477 nan 8.310 nan 0.000 0.512 82 V N 1.288 121.288 119.914 0.143 0.000 2.969 82 V HA 0.830 4.950 4.120 -0.000 0.000 0.304 82 V C -1.519 174.585 176.094 0.016 0.000 1.192 82 V CA -0.503 61.852 62.300 0.092 0.000 0.962 82 V CB 1.789 33.679 31.823 0.111 0.000 1.045 82 V HN 1.049 nan 8.190 nan 0.000 0.428 83 A N 6.073 128.851 122.820 -0.070 0.000 2.359 83 A HA 0.845 5.165 4.320 -0.000 0.000 0.303 83 A C -0.621 176.803 177.584 -0.266 0.000 1.066 83 A CA -0.800 51.152 52.037 -0.142 0.000 0.730 83 A CB 1.435 20.335 19.000 -0.167 0.000 1.211 83 A HN 0.965 nan 8.150 nan 0.000 0.439 84 R N 3.013 123.309 120.500 -0.339 0.000 2.207 84 R HA 0.600 4.940 4.340 -0.000 0.000 0.334 84 R C -1.491 174.579 176.300 -0.383 0.000 1.013 84 R CA -0.315 55.416 56.100 -0.615 0.000 0.858 84 R CB 0.309 30.209 30.300 -0.666 0.000 1.094 84 R HN 0.665 nan 8.270 nan 0.000 0.457 85 I N 7.454 127.804 120.570 -0.365 0.000 2.355 85 I HA 0.325 4.494 4.170 -0.000 0.000 0.288 85 I C -2.101 173.893 176.117 -0.204 0.000 0.999 85 I CA -2.718 58.436 61.300 -0.244 0.000 1.163 85 I CB 2.040 39.903 38.000 -0.228 0.000 1.316 85 I HN 0.449 nan 8.210 nan 0.000 0.454 86 P HA 0.225 nan 4.420 nan 0.000 0.271 86 P C -0.763 176.466 177.300 -0.119 0.000 1.220 86 P CA 0.022 63.058 63.100 -0.108 0.000 0.768 86 P CB 0.547 32.200 31.700 -0.078 0.000 0.848 87 L N 5.265 126.430 121.223 -0.097 0.000 2.358 87 L HA 0.532 4.872 4.340 -0.000 0.000 0.268 87 L C -2.006 174.856 176.870 -0.015 0.000 1.032 87 L CA -2.682 52.050 54.840 -0.179 0.000 0.805 87 L CB 0.581 42.446 42.059 -0.324 0.000 1.253 87 L HN 0.162 nan 8.230 nan 0.000 0.452 88 P HA -0.034 nan 4.420 nan 0.000 0.262 88 P C -0.848 176.656 177.300 0.340 0.000 1.182 88 P CA -0.006 63.208 63.100 0.188 0.000 0.761 88 P CB 0.170 32.028 31.700 0.262 0.000 0.795 89 N N 2.901 121.709 118.700 0.181 0.000 2.454 89 N HA -0.004 4.736 4.740 -0.000 0.000 0.260 89 N C 0.384 175.958 175.510 0.105 0.000 1.218 89 N CA 0.503 53.632 53.050 0.132 0.000 0.904 89 N CB 0.094 38.623 38.487 0.070 0.000 1.065 89 N HN 0.323 nan 8.380 nan 0.000 0.462 90 L N 1.055 122.312 121.223 0.056 0.000 2.701 90 L HA 0.231 4.571 4.340 -0.000 0.000 0.238 90 L C 1.462 178.309 176.870 -0.039 0.000 1.106 90 L CA -0.096 54.719 54.840 -0.041 0.000 0.898 90 L CB -1.050 40.909 42.059 -0.166 0.000 1.188 90 L HN 0.610 nan 8.230 nan 0.000 0.508 100 L N 5.936 127.094 121.223 -0.108 0.000 2.325 100 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 100 L C -0.453 176.309 176.870 -0.179 0.000 1.023 100 L CA -0.588 54.153 54.840 -0.165 0.000 0.811 100 L CB 1.756 43.674 42.059 -0.235 0.000 1.249 100 L HN 0.499 nan 8.230 nan 0.000 0.431 101 M N 1.088 120.579 119.600 -0.181 0.000 2.457 101 M HA 0.324 4.804 4.480 -0.000 0.000 0.300 101 M C -1.445 174.773 176.300 -0.136 0.000 1.141 101 M CA -0.391 54.837 55.300 -0.120 0.000 0.901 101 M CB 2.478 35.065 32.600 -0.021 0.000 1.687 101 M HN 0.397 nan 8.290 nan 0.000 0.449 102 W N 1.993 123.298 121.300 0.007 0.000 2.253 102 W HA 0.208 4.868 4.660 -0.000 0.000 0.322 102 W C 0.429 176.958 176.519 0.016 0.000 1.342 102 W CA 0.134 57.484 57.345 0.008 0.000 1.218 102 W CB 0.342 29.804 29.460 0.004 0.000 1.205 102 W HN 0.493 nan 8.180 nan 0.000 0.551 103 E N 2.871 123.246 120.200 0.292 0.000 2.145 103 E HA 0.531 4.881 4.350 -0.000 0.000 0.270 103 E C -0.747 175.956 176.600 0.172 0.000 0.906 103 E CA -0.796 55.712 56.400 0.180 0.000 0.761 103 E CB 1.040 30.810 29.700 0.118 0.000 1.116 103 E HN 0.485 nan 8.360 nan 0.000 0.408 104 A N 4.013 126.913 122.820 0.134 0.000 2.404 104 A HA 0.276 4.596 4.320 -0.000 0.000 0.273 104 A C 0.492 178.133 177.584 0.095 0.000 1.144 104 A CA -0.347 51.751 52.037 0.103 0.000 0.806 104 A CB 0.765 19.822 19.000 0.095 0.000 1.080 104 A HN 0.562 nan 8.150 nan 0.000 0.509 105 V N 2.147 122.109 119.914 0.080 0.000 3.013 105 V HA 0.128 4.248 4.120 -0.000 0.000 0.238 105 V C 1.195 177.324 176.094 0.058 0.000 1.161 105 V CA 1.705 64.047 62.300 0.071 0.000 1.170 105 V CB -0.068 31.795 31.823 0.066 0.000 0.917 105 V HN 1.018 nan 8.190 nan 0.000 0.478 106 T N -0.973 113.607 114.554 0.043 0.000 2.896 106 T HA 0.743 5.093 4.350 -0.000 0.000 0.297 106 T C -1.473 173.235 174.700 0.013 0.000 1.108 106 T CA -0.564 61.551 62.100 0.026 0.000 1.004 106 T CB 2.516 71.389 68.868 0.008 0.000 1.159 106 T HN 0.097 nan 8.240 nan 0.000 0.499 107 L N 0.765 121.982 121.223 -0.010 0.000 2.436 107 L HA 0.699 5.038 4.340 -0.000 0.000 0.268 107 L C -1.111 175.692 176.870 -0.111 0.000 0.974 107 L CA -0.529 54.282 54.840 -0.048 0.000 0.826 107 L CB 1.897 43.946 42.059 -0.018 0.000 1.291 107 L HN 0.773 nan 8.230 nan 0.000 0.406 108 K N 3.029 123.354 120.400 -0.126 0.000 2.221 108 K HA 0.706 5.026 4.320 -0.000 0.000 0.258 108 K C -1.022 175.441 176.600 -0.228 0.000 0.944 108 K CA -0.658 55.555 56.287 -0.124 0.000 0.823 108 K CB 2.020 34.525 32.500 0.008 0.000 1.113 108 K HN 0.684 nan 8.250 nan 0.000 0.431 109 T N 1.733 116.102 114.554 -0.308 0.000 2.923 109 T HA 0.349 4.699 4.350 -0.000 0.000 0.311 109 T C -2.056 172.453 174.700 -0.319 0.000 1.183 109 T CA -0.666 61.143 62.100 -0.485 0.000 1.020 109 T CB 1.242 69.456 68.868 -1.090 0.000 1.165 109 T HN 0.833 nan 8.240 nan 0.000 0.482 110 E N 1.483 121.560 120.200 -0.205 0.000 2.416 110 E HA 0.532 4.882 4.350 -0.000 0.000 0.280 110 E C -1.703 174.852 176.600 -0.074 0.000 1.055 110 E CA -1.031 55.281 56.400 -0.147 0.000 0.825 110 E CB 0.966 30.612 29.700 -0.089 0.000 1.312 110 E HN 0.391 nan 8.360 nan 0.000 0.452 111 V N 1.982 121.860 119.914 -0.061 0.000 2.555 111 V HA 0.237 4.357 4.120 -0.000 0.000 0.286 111 V C 0.157 176.254 176.094 0.006 0.000 1.044 111 V CA -0.128 62.168 62.300 -0.006 0.000 1.026 111 V CB 0.345 32.160 31.823 -0.013 0.000 0.981 111 V HN 0.454 nan 8.190 nan 0.000 0.480 112 I N 3.662 124.253 120.570 0.036 0.000 2.336 112 I HA 0.666 4.835 4.170 -0.000 0.000 0.292 112 I C 0.972 177.070 176.117 -0.032 0.000 0.991 112 I CA 0.116 61.420 61.300 0.006 0.000 1.227 112 I CB 1.296 39.306 38.000 0.017 0.000 1.366 112 I HN 0.835 nan 8.210 nan 0.000 0.466 113 G N 3.905 112.678 108.800 -0.045 0.000 2.141 113 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.195 113 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.195 113 G C 0.628 175.505 174.900 -0.038 0.000 1.012 113 G CA 0.070 45.141 45.100 -0.048 0.000 0.696 113 G HN 0.772 nan 8.290 nan 0.000 0.508 114 V N -1.656 118.237 119.914 -0.035 0.000 2.469 114 V HA -0.118 4.002 4.120 -0.000 0.000 0.251 114 V C 2.821 178.897 176.094 -0.030 0.000 1.064 114 V CA 3.109 65.389 62.300 -0.034 0.000 1.066 114 V CB -1.330 30.466 31.823 -0.046 0.000 0.667 114 V HN 1.149 nan 8.190 nan 0.000 0.461 115 T N -0.188 114.349 114.554 -0.028 0.000 3.035 115 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 115 T C 1.963 176.653 174.700 -0.017 0.000 1.109 115 T CA 1.488 63.577 62.100 -0.019 0.000 1.119 115 T CB -0.758 68.101 68.868 -0.016 0.000 0.900 115 T HN 0.882 nan 8.240 nan 0.000 0.503 116 S N 2.228 117.912 115.700 -0.027 0.000 2.419 116 S HA -0.008 4.462 4.470 -0.000 0.000 0.235 116 S C 1.902 176.478 174.600 -0.040 0.000 1.019 116 S CA 0.743 58.922 58.200 -0.034 0.000 0.982 116 S CB -1.060 62.112 63.200 -0.046 0.000 0.789 116 S HN 0.608 nan 8.310 nan 0.000 0.490 117 L N -0.100 121.105 121.223 -0.030 0.000 2.549 117 L HA 0.158 4.498 4.340 -0.000 0.000 0.229 117 L C 2.303 179.170 176.870 -0.005 0.000 1.158 117 L CA 0.646 55.477 54.840 -0.016 0.000 0.842 117 L CB -0.668 41.390 42.059 -0.001 0.000 0.952 117 L HN 0.374 nan 8.230 nan 0.000 0.452 118 M N -0.645 118.950 119.600 -0.007 0.000 2.618 118 M HA -0.005 4.475 4.480 -0.000 0.000 0.240 118 M C 0.637 176.934 176.300 -0.006 0.000 1.123 118 M CA 0.119 55.424 55.300 0.008 0.000 1.060 118 M CB -0.137 32.476 32.600 0.021 0.000 1.535 118 M HN 0.131 nan 8.290 nan 0.000 0.507 119 N N 1.372 120.027 118.700 -0.074 0.000 2.421 119 N HA 0.024 4.764 4.740 -0.000 0.000 0.260 119 N C -0.405 174.939 175.510 -0.276 0.000 1.173 119 N CA 0.253 53.139 53.050 -0.274 0.000 0.960 119 N CB 0.862 39.158 38.487 -0.318 0.000 1.273 119 N HN -0.046 nan 8.380 nan 0.000 0.497 120 V N 4.205 123.992 119.914 -0.212 0.000 3.085 120 V HA 0.127 4.246 4.120 -0.000 0.000 0.345 120 V C 0.050 176.152 176.094 0.014 0.000 1.397 120 V CA -0.076 62.205 62.300 -0.030 0.000 1.165 120 V CB -0.807 31.039 31.823 0.039 0.000 1.153 120 V HN 0.820 nan 8.190 nan 0.000 0.495 121 H N -2.534 116.571 119.070 0.059 0.000 2.916 121 H HA 0.469 5.025 4.556 -0.001 0.000 0.262 121 H C 0.569 175.926 175.328 0.049 0.000 1.178 121 H CA 0.209 56.283 56.048 0.043 0.000 1.090 121 H CB 0.378 30.153 29.762 0.022 0.000 1.657 121 H HN 0.197 nan 8.280 nan 0.000 0.601 122 S N 1.466 117.154 115.700 -0.020 0.000 2.406 122 S HA 0.188 4.657 4.470 -0.000 0.000 0.224 122 S C 0.100 174.780 174.600 0.133 0.000 1.426 122 S CA -0.505 57.708 58.200 0.021 0.000 1.179 122 S CB -0.681 62.448 63.200 -0.118 0.000 1.042 122 S HN 0.722 nan 8.310 nan 0.000 0.479 123 N N 2.240 121.018 118.700 0.129 0.000 2.725 123 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 123 N C 0.295 175.928 175.510 0.205 0.000 1.103 123 N CA 0.529 53.665 53.050 0.143 0.000 0.707 123 N CB -1.053 37.506 38.487 0.120 0.000 1.043 123 N HN 0.708 nan 8.380 nan 0.000 0.553 124 G N 0.344 109.249 108.800 0.175 0.000 2.451 124 G HA2 0.340 4.300 3.960 -0.000 0.000 0.303 124 G HA3 0.340 4.300 3.960 -0.000 0.000 0.303 124 G C -0.426 174.428 174.900 -0.076 0.000 1.166 124 G CA -0.408 44.703 45.100 0.017 0.000 0.884 124 G HN 0.409 nan 8.290 nan 0.000 0.514 125 Q N 0.274 119.971 119.800 -0.172 0.000 2.296 125 Q HA 0.483 4.823 4.340 -0.000 0.000 0.262 125 Q C 0.485 176.429 176.000 -0.095 0.000 0.981 125 Q CA -0.567 55.161 55.803 -0.125 0.000 0.905 125 Q CB 0.737 29.384 28.738 -0.151 0.000 1.186 125 Q HN 0.668 nan 8.270 nan 0.000 0.399 126 A N 3.087 125.862 122.820 -0.076 0.000 2.462 126 A HA 0.088 4.407 4.320 -0.000 0.000 0.243 126 A C 1.234 178.744 177.584 -0.123 0.000 1.076 126 A CA 0.245 52.225 52.037 -0.096 0.000 0.773 126 A CB 0.298 19.249 19.000 -0.082 0.000 1.010 126 A HN 1.010 nan 8.150 nan 0.000 0.493 127 T N -0.061 114.373 114.554 -0.200 0.000 2.759 127 T HA 0.013 4.362 4.350 -0.000 0.000 0.269 127 T C 0.646 175.269 174.700 -0.127 0.000 1.042 127 T CA 1.873 63.855 62.100 -0.196 0.000 1.140 127 T CB -0.681 68.025 68.868 -0.269 0.000 0.864 127 T HN 1.230 nan 8.240 nan 0.000 0.455 128 H N -2.304 116.763 119.070 -0.004 0.000 2.887 128 H HA 0.589 5.144 4.556 -0.001 0.000 0.290 128 H C -1.855 173.472 175.328 -0.002 0.000 1.429 128 H CA -1.385 54.661 56.048 -0.004 0.000 1.137 128 H CB -0.288 29.473 29.762 -0.002 0.000 1.824 128 H HN -0.173 nan 8.280 nan 0.000 0.520 129 D N 1.248 121.784 120.400 0.227 0.000 2.520 129 D HA 0.067 4.707 4.640 -0.000 0.000 0.243 129 D C 0.284 176.696 176.300 0.187 0.000 1.160 129 D CA 1.038 55.122 54.000 0.140 0.000 0.877 129 D CB -0.046 40.806 40.800 0.087 0.000 1.150 129 D HN 0.646 nan 8.370 nan 0.000 0.494 130 N N 0.371 119.123 118.700 0.087 0.000 2.965 130 N HA -0.132 4.608 4.740 -0.000 0.000 0.232 130 N C 0.695 176.229 175.510 0.040 0.000 0.913 130 N CA 1.277 54.367 53.050 0.068 0.000 0.981 130 N CB -1.264 37.272 38.487 0.083 0.000 1.077 130 N HN 0.539 nan 8.380 nan 0.000 0.589 131 G N -0.313 108.450 108.800 -0.062 0.000 2.580 131 G HA2 0.648 4.608 3.960 -0.000 0.000 0.278 131 G HA3 0.648 4.608 3.960 -0.000 0.000 0.278 131 G C 0.379 175.185 174.900 -0.156 0.000 1.212 131 G CA 0.309 45.245 45.100 -0.274 0.000 0.939 131 G HN 0.397 nan 8.290 nan 0.000 0.513 132 A N -0.926 121.812 122.820 -0.137 0.000 2.327 132 A HA 0.652 4.972 4.320 -0.000 0.000 0.255 132 A C 1.082 178.629 177.584 -0.062 0.000 1.099 132 A CA 0.316 52.320 52.037 -0.054 0.000 0.801 132 A CB -0.141 18.851 19.000 -0.015 0.000 1.062 132 A HN 1.437 nan 8.150 nan 0.000 0.496 133 G N 0.006 108.803 108.800 -0.005 0.000 2.491 133 G HA2 0.401 4.360 3.960 -0.000 0.000 0.242 133 G HA3 0.401 4.360 3.960 -0.000 0.000 0.242 133 G C -0.106 174.791 174.900 -0.005 0.000 1.266 133 G CA -0.455 44.646 45.100 0.001 0.000 0.844 133 G HN 0.748 nan 8.290 nan 0.000 0.571 134 K N 2.472 122.853 120.400 -0.031 0.000 2.382 134 K HA 0.174 4.494 4.320 -0.000 0.000 0.275 134 K C -1.822 174.803 176.600 0.041 0.000 1.009 134 K CA -0.806 55.467 56.287 -0.023 0.000 0.970 134 K CB 0.819 33.279 32.500 -0.066 0.000 0.934 134 K HN 0.368 nan 8.250 nan 0.000 0.479 135 P HA 0.091 nan 4.420 nan 0.000 0.278 135 P C -0.482 176.890 177.300 0.119 0.000 1.266 135 P CA -0.608 62.551 63.100 0.098 0.000 0.807 135 P CB 0.593 32.328 31.700 0.059 0.000 1.094 136 V N 1.985 121.994 119.914 0.159 0.000 2.617 136 V HA 0.018 4.138 4.120 -0.000 0.000 0.304 136 V C 0.856 177.007 176.094 0.095 0.000 1.040 136 V CA 1.077 63.467 62.300 0.149 0.000 1.149 136 V CB -0.936 30.965 31.823 0.131 0.000 0.914 136 V HN 0.749 nan 8.190 nan 0.000 0.487 137 Q N 3.956 123.804 119.800 0.081 0.000 2.738 137 Q HA 0.696 5.035 4.340 -0.000 0.000 0.301 137 Q C -0.167 175.870 176.000 0.061 0.000 0.901 137 Q CA -0.470 55.373 55.803 0.067 0.000 0.756 137 Q CB 1.981 30.744 28.738 0.043 0.000 1.463 137 Q HN 1.294 nan 8.270 nan 0.000 0.432 138 G N 0.498 109.338 108.800 0.066 0.000 2.582 138 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.222 138 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.222 138 G C -0.255 174.723 174.900 0.131 0.000 1.311 138 G CA -0.262 44.878 45.100 0.067 0.000 0.915 138 G HN 1.492 nan 8.290 nan 0.000 0.528 139 T N -0.980 113.673 114.554 0.166 0.000 2.908 139 T HA 0.536 4.886 4.350 -0.000 0.000 0.301 139 T C 0.674 175.542 174.700 0.280 0.000 1.019 139 T CA 1.256 63.490 62.100 0.224 0.000 1.152 139 T CB 0.305 69.315 68.868 0.235 0.000 0.966 139 T HN 2.309 nan 8.240 nan 0.000 0.540 140 S N 3.544 119.360 115.700 0.193 0.000 2.568 140 S HA 0.760 5.230 4.470 -0.000 0.000 0.293 140 S C -1.252 173.423 174.600 0.125 0.000 1.089 140 S CA -1.044 57.227 58.200 0.118 0.000 0.945 140 S CB 1.647 64.939 63.200 0.152 0.000 1.077 140 S HN 0.778 nan 8.310 nan 0.000 0.485 141 F N 2.493 122.290 119.950 -0.255 0.000 2.579 141 F HA 0.480 5.007 4.527 -0.001 0.000 0.325 141 F C -1.009 174.602 175.800 -0.315 0.000 1.162 141 F CA -0.578 57.305 58.000 -0.195 0.000 0.946 141 F CB 1.411 40.289 39.000 -0.204 0.000 1.211 141 F HN 0.772 nan 8.300 nan 0.000 0.447 142 H N 7.118 125.967 119.070 -0.368 0.000 2.539 142 H HA 0.425 4.981 4.556 -0.001 0.000 0.332 142 H C -1.528 173.563 175.328 -0.395 0.000 1.031 142 H CA -0.445 55.446 56.048 -0.262 0.000 1.206 142 H CB 2.070 31.803 29.762 -0.048 0.000 1.446 142 H HN 0.678 nan 8.280 nan 0.000 0.496 143 F N 5.186 124.932 119.950 -0.340 0.000 2.608 143 F HA 0.497 5.023 4.527 -0.001 0.000 0.309 143 F C -1.987 173.898 175.800 0.142 0.000 1.103 143 F CA -1.005 56.820 58.000 -0.291 0.000 0.954 143 F CB 1.469 40.163 39.000 -0.510 0.000 1.267 143 F HN 0.378 nan 8.300 nan 0.000 0.444 144 F N 2.147 121.617 119.950 -0.801 0.000 2.641 144 F HA 0.827 5.354 4.527 -0.001 0.000 0.308 144 F C -1.370 174.112 175.800 -0.530 0.000 1.105 144 F CA -0.885 56.837 58.000 -0.464 0.000 0.964 144 F CB 1.482 40.410 39.000 -0.120 0.000 1.294 144 F HN 0.548 nan 8.300 nan 0.000 0.442 145 S N 0.954 116.692 115.700 0.062 0.000 2.556 145 S HA 0.884 5.353 4.470 -0.000 0.000 0.271 145 S C -1.935 172.853 174.600 0.314 0.000 1.135 145 S CA -0.788 57.512 58.200 0.168 0.000 0.858 145 S CB 1.743 65.032 63.200 0.147 0.000 1.114 145 S HN 0.905 nan 8.310 nan 0.000 0.468 146 V N 1.337 121.423 119.914 0.287 0.000 2.531 146 V HA 0.889 5.009 4.120 -0.000 0.000 0.301 146 V C 0.523 176.718 176.094 0.169 0.000 1.034 146 V CA 0.123 62.554 62.300 0.219 0.000 0.865 146 V CB 1.356 33.325 31.823 0.242 0.000 0.995 146 V HN 1.338 nan 8.190 nan 0.000 0.424 147 G N 2.118 111.008 108.800 0.150 0.000 2.694 147 G HA2 0.563 4.523 3.960 -0.000 0.000 0.290 147 G HA3 0.563 4.523 3.960 -0.000 0.000 0.290 147 G C 0.331 175.319 174.900 0.147 0.000 1.386 147 G CA -0.015 45.160 45.100 0.125 0.000 0.872 147 G HN 0.905 nan 8.290 nan 0.000 0.475 148 G N -0.975 107.890 108.800 0.108 0.000 3.314 148 G HA2 0.492 4.452 3.960 -0.000 0.000 0.238 148 G HA3 0.492 4.452 3.960 -0.000 0.000 0.238 148 G C 0.287 175.240 174.900 0.089 0.000 1.184 148 G CA 0.531 45.708 45.100 0.129 0.000 0.806 148 G HN 0.895 nan 8.290 nan 0.000 0.536 149 E N -2.034 118.130 120.200 -0.060 0.000 2.432 149 E HA 0.565 4.914 4.350 -0.000 0.000 0.279 149 E C -0.783 175.271 176.600 -0.909 0.000 1.099 149 E CA -1.173 54.945 56.400 -0.471 0.000 0.859 149 E CB 0.320 29.861 29.700 -0.264 0.000 1.402 149 E HN 0.083 nan 8.360 nan 0.000 0.451 150 A N 1.010 123.103 122.820 -1.213 0.000 2.498 150 A HA 0.298 4.618 4.320 -0.000 0.000 0.239 150 A C 0.068 177.474 177.584 -0.298 0.000 1.068 150 A CA -0.374 51.173 52.037 -0.817 0.000 0.766 150 A CB -0.014 18.671 19.000 -0.525 0.000 1.003 150 A HN 0.508 nan 8.150 nan 0.000 0.497 151 L N 1.765 122.880 121.223 -0.179 0.000 2.540 151 L HA 0.135 4.475 4.340 -0.000 0.000 0.276 151 L C 0.316 177.069 176.870 -0.194 0.000 1.212 151 L CA 0.932 55.698 54.840 -0.123 0.000 0.893 151 L CB 0.039 42.050 42.059 -0.081 0.000 1.138 151 L HN 0.737 nan 8.230 nan 0.000 0.491 152 E N 5.558 125.654 120.200 -0.172 0.000 2.197 152 E HA 0.484 4.834 4.350 -0.000 0.000 0.281 152 E C -1.046 175.363 176.600 -0.318 0.000 0.995 152 E CA -0.430 55.816 56.400 -0.258 0.000 0.808 152 E CB 1.272 30.867 29.700 -0.175 0.000 1.093 152 E HN 0.539 nan 8.360 nan 0.000 0.394 153 L N 2.387 123.369 121.223 -0.401 0.000 2.342 153 L HA 0.428 4.768 4.340 -0.000 0.000 0.271 153 L C -0.449 176.379 176.870 -0.071 0.000 1.008 153 L CA -1.040 53.614 54.840 -0.310 0.000 0.818 153 L CB 1.714 43.448 42.059 -0.542 0.000 1.296 153 L HN 0.400 nan 8.230 nan 0.000 0.427 154 Q N 0.989 120.842 119.800 0.088 0.000 2.333 154 Q HA 0.581 4.921 4.340 -0.000 0.000 0.267 154 Q C -0.489 175.680 176.000 0.281 0.000 1.012 154 Q CA -0.383 55.530 55.803 0.184 0.000 0.824 154 Q CB 2.162 30.936 28.738 0.059 0.000 1.290 154 Q HN 0.686 nan 8.270 nan 0.000 0.449 155 G N 2.028 110.962 108.800 0.224 0.000 2.353 155 G HA2 0.563 4.523 3.960 -0.000 0.000 0.284 155 G HA3 0.563 4.523 3.960 -0.000 0.000 0.284 155 G C -1.123 173.680 174.900 -0.161 0.000 1.172 155 G CA -0.317 44.597 45.100 -0.309 0.000 0.854 155 G HN 0.501 nan 8.290 nan 0.000 0.485 156 V N 3.388 123.169 119.914 -0.222 0.000 2.686 156 V HA 0.430 4.549 4.120 -0.000 0.000 0.306 156 V C -0.237 175.771 176.094 -0.143 0.000 1.065 156 V CA -0.637 61.595 62.300 -0.114 0.000 0.894 156 V CB 1.767 33.563 31.823 -0.046 0.000 1.004 156 V HN 0.650 nan 8.190 nan 0.000 0.424 157 L N 3.638 124.812 121.223 -0.082 0.000 2.322 157 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 157 L C 0.782 177.673 176.870 0.035 0.000 1.014 157 L CA -0.480 54.343 54.840 -0.028 0.000 0.815 157 L CB 1.762 43.812 42.059 -0.015 0.000 1.247 157 L HN 0.695 nan 8.230 nan 0.000 0.421 158 F N 2.295 122.198 119.950 -0.078 0.000 2.134 158 F HA -0.097 4.430 4.527 -0.000 0.000 0.299 158 F C 1.026 176.738 175.800 -0.147 0.000 1.097 158 F CA 1.167 59.112 58.000 -0.093 0.000 1.264 158 F CB 0.201 39.134 39.000 -0.112 0.000 1.001 158 F HN 0.624 nan 8.300 nan 0.000 0.479 159 N N -0.661 117.929 118.700 -0.183 0.000 2.519 159 N HA 0.048 4.787 4.740 -0.000 0.000 0.286 159 N C 0.038 175.454 175.510 -0.156 0.000 1.079 159 N CA -0.628 52.201 53.050 -0.370 0.000 0.878 159 N CB 0.448 38.437 38.487 -0.830 0.000 1.375 159 N HN 0.224 nan 8.380 nan 0.000 0.514 160 Y N 2.919 123.139 120.300 -0.132 0.000 2.574 160 Y HA 0.235 4.785 4.550 -0.000 0.000 0.294 160 Y C 0.923 176.784 175.900 -0.065 0.000 1.142 160 Y CA 0.804 58.864 58.100 -0.067 0.000 1.314 160 Y CB 0.082 38.528 38.460 -0.023 0.000 0.991 160 Y HN 0.453 nan 8.280 nan 0.000 0.555 161 R N 0.374 120.457 120.500 -0.695 0.000 2.317 161 R HA 0.127 4.467 4.340 -0.000 0.000 0.208 161 R C 0.126 176.196 176.300 -0.383 0.000 0.914 161 R CA 0.255 55.994 56.100 -0.602 0.000 1.060 161 R CB -0.083 29.852 30.300 -0.608 0.000 1.015 161 R HN 0.171 nan 8.270 nan 0.000 0.498 162 T N 2.200 116.519 114.554 -0.392 0.000 2.908 162 T HA 0.008 4.358 4.350 -0.000 0.000 0.301 162 T C 0.155 174.500 174.700 -0.590 0.000 1.019 162 T CA 0.630 62.413 62.100 -0.528 0.000 1.152 162 T CB 0.572 69.005 68.868 -0.726 0.000 0.966 162 T HN 0.022 nan 8.240 nan 0.000 0.540 163 K N 3.454 123.531 120.400 -0.539 0.000 2.266 163 K HA 0.269 4.589 4.320 -0.000 0.000 0.274 163 K C -0.757 175.489 176.600 -0.589 0.000 1.090 163 K CA -0.358 55.658 56.287 -0.451 0.000 0.925 163 K CB 0.460 32.801 32.500 -0.266 0.000 1.225 163 K HN 0.503 nan 8.250 nan 0.000 0.458 164 Y N 3.697 123.620 120.300 -0.629 0.000 2.304 164 Y HA 0.160 4.710 4.550 -0.000 0.000 0.327 164 Y C -1.615 173.967 175.900 -0.530 0.000 1.209 164 Y CA -1.968 55.707 58.100 -0.707 0.000 1.299 164 Y CB 0.296 38.090 38.460 -1.110 0.000 1.249 164 Y HN 0.498 nan 8.280 nan 0.000 0.519 165 P HA 0.105 nan 4.420 nan 0.000 0.279 165 P C -1.007 176.381 177.300 0.147 0.000 1.252 165 P CA -0.569 62.547 63.100 0.028 0.000 0.811 165 P CB 1.035 32.759 31.700 0.041 0.000 1.035 166 D N 0.020 120.496 120.400 0.127 0.000 2.472 166 D HA 0.275 4.915 4.640 -0.000 0.000 0.237 166 D C 1.616 177.987 176.300 0.119 0.000 1.141 166 D CA 1.927 56.011 54.000 0.140 0.000 0.875 166 D CB -0.249 40.605 40.800 0.089 0.000 1.192 166 D HN 0.724 nan 8.370 nan 0.000 0.450 167 G N 1.134 109.999 108.800 0.107 0.000 2.195 167 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 167 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 167 G C 0.525 175.467 174.900 0.070 0.000 0.984 167 G CA 0.543 45.685 45.100 0.070 0.000 0.633 167 G HN 0.839 nan 8.290 nan 0.000 0.525 168 T N -0.899 113.741 114.554 0.142 0.000 2.945 168 T HA 0.762 5.112 4.350 -0.000 0.000 0.286 168 T C 0.011 174.770 174.700 0.099 0.000 1.025 168 T CA -0.847 61.339 62.100 0.142 0.000 1.039 168 T CB 2.359 71.370 68.868 0.237 0.000 1.068 168 T HN 0.540 nan 8.240 nan 0.000 0.497 169 I N 3.226 123.723 120.570 -0.122 0.000 2.362 169 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 169 I C -0.772 175.395 176.117 0.083 0.000 0.994 169 I CA -0.955 60.153 61.300 -0.321 0.000 1.158 169 I CB 0.732 38.250 38.000 -0.802 0.000 1.315 169 I HN 0.729 nan 8.210 nan 0.000 0.451 170 F N 5.097 125.143 119.950 0.160 0.000 2.650 170 F HA 0.762 5.289 4.527 -0.000 0.000 0.320 170 F C -2.966 172.855 175.800 0.036 0.000 1.091 170 F CA -3.467 54.565 58.000 0.052 0.000 0.962 170 F CB 0.077 38.905 39.000 -0.287 0.000 1.363 170 F HN 0.093 nan 8.300 nan 0.000 0.482 171 P HA 0.097 nan 4.420 nan 0.000 0.262 171 P C -0.800 176.508 177.300 0.012 0.000 1.199 171 P CA 0.016 62.906 63.100 -0.349 0.000 0.763 171 P CB 0.479 31.526 31.700 -1.089 0.000 0.790 172 K N 2.849 123.335 120.400 0.143 0.000 2.087 172 K HA 0.227 4.547 4.320 -0.000 0.000 0.255 172 K C 0.494 177.255 176.600 0.268 0.000 0.988 172 K CA -0.604 55.795 56.287 0.186 0.000 0.915 172 K CB 0.456 33.008 32.500 0.086 0.000 1.043 172 K HN 0.412 nan 8.250 nan 0.000 0.457 173 N N -0.543 118.288 118.700 0.217 0.000 2.735 173 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 173 N C -0.691 174.971 175.510 0.255 0.000 1.083 173 N CA 0.480 53.646 53.050 0.194 0.000 0.703 173 N CB -0.909 37.657 38.487 0.132 0.000 1.005 173 N HN 0.698 nan 8.380 nan 0.000 0.550 174 A N 0.502 123.492 122.820 0.282 0.000 2.498 174 A HA 0.464 4.784 4.320 -0.000 0.000 0.239 174 A C 1.043 178.795 177.584 0.280 0.000 1.068 174 A CA 0.956 53.178 52.037 0.308 0.000 0.766 174 A CB 0.308 19.449 19.000 0.234 0.000 1.003 174 A HN 0.407 nan 8.150 nan 0.000 0.497 175 T N -1.447 113.197 114.554 0.149 0.000 2.888 175 T HA 0.414 4.764 4.350 -0.000 0.000 0.288 175 T C 0.834 175.163 174.700 -0.618 0.000 1.063 175 T CA 0.068 62.081 62.100 -0.146 0.000 1.010 175 T CB 0.965 69.764 68.868 -0.115 0.000 1.214 175 T HN 0.955 nan 8.240 nan 0.000 0.533 176 V N 1.002 120.251 119.914 -1.108 0.000 2.568 176 V HA -0.146 3.973 4.120 -0.000 0.000 0.253 176 V C 2.335 178.208 176.094 -0.368 0.000 1.072 176 V CA 1.883 63.574 62.300 -1.015 0.000 1.084 176 V CB -0.863 30.554 31.823 -0.676 0.000 0.676 176 V HN 0.812 nan 8.190 nan 0.000 0.469 177 Q N -0.302 119.351 119.800 -0.244 0.000 2.291 177 Q HA -0.077 4.263 4.340 -0.000 0.000 0.205 177 Q C 2.368 178.335 176.000 -0.055 0.000 0.970 177 Q CA 1.529 57.261 55.803 -0.119 0.000 0.876 177 Q CB -0.511 28.170 28.738 -0.095 0.000 0.935 177 Q HN 0.689 nan 8.270 nan 0.000 0.455 178 S N 1.355 117.045 115.700 -0.016 0.000 2.442 178 S HA -0.150 4.320 4.470 -0.000 0.000 0.236 178 S C 1.676 176.299 174.600 0.039 0.000 1.007 178 S CA 0.783 59.042 58.200 0.100 0.000 0.965 178 S CB -0.065 63.265 63.200 0.217 0.000 0.773 178 S HN 0.459 nan 8.310 nan 0.000 0.504 179 Q N 0.232 120.032 119.800 0.000 0.000 2.436 179 Q HA -0.027 4.313 4.340 -0.000 0.000 0.209 179 Q C 2.029 178.018 176.000 -0.019 0.000 0.965 179 Q CA 1.239 57.033 55.803 -0.014 0.000 0.910 179 Q CB -0.036 28.687 28.738 -0.026 0.000 0.980 179 Q HN 0.702 nan 8.270 nan 0.000 0.491 180 V N -5.419 114.486 119.914 -0.014 0.000 3.103 180 V HA 0.334 4.454 4.120 -0.000 0.000 0.229 180 V C 0.311 176.406 176.094 0.002 0.000 1.304 180 V CA -0.232 62.063 62.300 -0.007 0.000 1.298 180 V CB 1.014 32.828 31.823 -0.014 0.000 1.093 180 V HN 0.083 nan 8.190 nan 0.000 0.489 181 M N 1.860 121.460 119.600 -0.000 0.000 2.362 181 M HA 0.385 4.865 4.480 -0.000 0.000 0.242 181 M C -1.884 174.409 176.300 -0.012 0.000 0.995 181 M CA -0.044 55.259 55.300 0.005 0.000 0.904 181 M CB 1.233 33.832 32.600 -0.001 0.000 2.202 181 M HN 0.631 nan 8.290 nan 0.000 0.464 182 N N 0.958 119.654 118.700 -0.007 0.000 2.540 182 N HA 0.343 5.083 4.740 -0.000 0.000 0.275 182 N C 0.866 176.277 175.510 -0.165 0.000 1.053 182 N CA 0.004 52.986 53.050 -0.113 0.000 0.876 182 N CB 1.504 39.883 38.487 -0.180 0.000 1.284 182 N HN 0.669 nan 8.380 nan 0.000 0.518 183 T N -0.362 114.117 114.554 -0.124 0.000 3.098 183 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 183 T C 1.217 175.845 174.700 -0.120 0.000 1.145 183 T CA 0.772 62.818 62.100 -0.090 0.000 1.092 183 T CB -0.052 68.780 68.868 -0.060 0.000 0.908 183 T HN 0.618 nan 8.240 nan 0.000 0.526 184 E N 0.869 120.929 120.200 -0.234 0.000 2.150 184 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 184 E C 0.184 176.715 176.600 -0.115 0.000 0.985 184 E CA 0.574 56.848 56.400 -0.211 0.000 0.814 184 E CB -0.060 29.476 29.700 -0.274 0.000 0.752 184 E HN 0.648 nan 8.360 nan 0.000 0.466 185 H N 1.627 120.724 119.070 0.046 0.000 3.195 185 H HA 0.153 4.709 4.556 -0.000 0.000 0.241 185 H C -0.455 174.998 175.328 0.208 0.000 1.823 185 H CA 0.284 56.403 56.048 0.119 0.000 1.466 185 H CB -0.357 29.411 29.762 0.010 0.000 1.819 185 H HN -0.089 nan 8.280 nan 0.000 0.575 186 K N 1.403 121.927 120.400 0.206 0.000 2.221 186 K HA 0.791 5.111 4.320 -0.000 0.000 0.258 186 K C -0.067 176.467 176.600 -0.109 0.000 0.944 186 K CA -0.747 55.555 56.287 0.025 0.000 0.823 186 K CB 3.040 35.483 32.500 -0.096 0.000 1.113 186 K HN 0.472 nan 8.250 nan 0.000 0.431 187 A N 2.260 124.853 122.820 -0.378 0.000 2.602 187 A HA 0.714 5.034 4.320 -0.000 0.000 0.290 187 A C -1.857 175.253 177.584 -0.790 0.000 1.114 187 A CA -0.758 50.927 52.037 -0.587 0.000 0.683 187 A CB 0.937 19.440 19.000 -0.828 0.000 1.281 187 A HN 0.525 nan 8.150 nan 0.000 0.416 188 Y N -0.226 119.811 120.300 -0.438 0.000 2.360 188 Y HA 0.510 5.060 4.550 -0.000 0.000 0.337 188 Y C 0.214 175.647 175.900 -0.779 0.000 1.039 188 Y CA -0.745 57.068 58.100 -0.479 0.000 1.109 188 Y CB 1.718 39.997 38.460 -0.302 0.000 1.201 188 Y HN 0.499 nan 8.280 nan 0.000 0.458 189 L N 5.021 125.864 121.223 -0.634 0.000 2.415 189 L HA 0.182 4.521 4.340 -0.000 0.000 0.269 189 L C 0.056 176.743 176.870 -0.305 0.000 1.244 189 L CA 0.062 54.439 54.840 -0.772 0.000 1.113 189 L CB -1.014 40.708 42.059 -0.562 0.000 1.352 189 L HN 0.726 nan 8.230 nan 0.000 0.433 190 D N 1.680 121.966 120.400 -0.191 0.000 2.513 190 D HA 0.167 4.807 4.640 -0.000 0.000 0.222 190 D C 0.069 176.450 176.300 0.135 0.000 1.210 190 D CA -0.159 53.864 54.000 0.038 0.000 0.825 190 D CB 0.145 40.963 40.800 0.030 0.000 1.037 190 D HN 0.351 nan 8.370 nan 0.000 0.506 191 K N 0.134 120.659 120.400 0.209 0.000 2.557 191 K HA 0.255 4.575 4.320 -0.000 0.000 0.257 191 K C -1.163 175.565 176.600 0.215 0.000 0.933 191 K CA -0.656 55.754 56.287 0.205 0.000 0.820 191 K CB 1.485 34.105 32.500 0.201 0.000 1.330 191 K HN -0.200 nan 8.250 nan 0.000 0.432 192 N N 2.492 121.276 118.700 0.140 0.000 2.503 192 N HA 0.079 4.819 4.740 -0.000 0.000 0.267 192 N C -0.611 174.975 175.510 0.127 0.000 1.214 192 N CA 0.401 53.532 53.050 0.134 0.000 0.959 192 N CB 0.802 39.344 38.487 0.093 0.000 1.142 192 N HN 0.611 nan 8.380 nan 0.000 0.455 193 K N -0.726 119.753 120.400 0.132 0.000 3.016 193 K HA -0.257 4.063 4.320 -0.000 0.000 0.262 193 K C 0.030 176.687 176.600 0.096 0.000 1.043 193 K CA 0.685 57.037 56.287 0.109 0.000 0.761 193 K CB -1.501 31.048 32.500 0.082 0.000 1.230 193 K HN 0.636 nan 8.250 nan 0.000 0.485 194 A N -0.628 122.262 122.820 0.116 0.000 1.878 194 A HA 0.185 4.505 4.320 -0.000 0.000 0.201 194 A C -0.161 177.383 177.584 -0.066 0.000 1.684 194 A CA -0.080 51.949 52.037 -0.013 0.000 1.113 194 A CB 0.355 19.280 19.000 -0.125 0.000 1.131 194 A HN 0.230 nan 8.150 nan 0.000 0.472 195 Y N 1.684 122.050 120.300 0.110 0.000 2.477 195 Y HA 0.422 4.972 4.550 -0.000 0.000 0.349 195 Y C -2.578 173.519 175.900 0.329 0.000 0.977 195 Y CA -2.727 55.469 58.100 0.160 0.000 1.214 195 Y CB 0.311 38.693 38.460 -0.130 0.000 1.124 195 Y HN 0.173 nan 8.280 nan 0.000 0.521 196 P HA -0.021 nan 4.420 nan 0.000 0.268 196 P C 0.822 178.290 177.300 0.281 0.000 1.204 196 P CA 0.105 63.343 63.100 0.230 0.000 0.768 196 P CB 1.155 32.886 31.700 0.052 0.000 0.842 197 V N 3.841 123.796 119.914 0.069 0.000 2.332 197 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 197 V C 2.102 178.137 176.094 -0.099 0.000 1.055 197 V CA 2.409 64.642 62.300 -0.112 0.000 1.038 197 V CB -1.410 30.182 31.823 -0.384 0.000 0.651 197 V HN 0.696 nan 8.190 nan 0.000 0.450 198 E N -0.783 119.337 120.200 -0.133 0.000 2.409 198 E HA -0.180 4.169 4.350 -0.000 0.000 0.198 198 E C 1.913 178.421 176.600 -0.155 0.000 1.024 198 E CA 1.557 57.870 56.400 -0.143 0.000 0.861 198 E CB -0.456 29.200 29.700 -0.072 0.000 0.788 198 E HN 0.623 nan 8.360 nan 0.000 0.521 199 C N -0.346 118.809 119.300 -0.241 0.000 2.611 199 C HA 0.233 4.693 4.460 -0.000 0.000 0.282 199 C C 0.143 174.757 174.990 -0.628 0.000 1.321 199 C CA -0.514 58.154 59.018 -0.583 0.000 1.747 199 C CB -0.850 26.261 27.740 -1.050 0.000 2.124 199 C HN 0.459 nan 8.230 nan 0.000 0.531 200 W N 0.134 121.405 121.300 -0.048 0.000 2.915 200 W HA 0.606 5.266 4.660 -0.000 0.000 0.337 200 W C -0.541 175.923 176.519 -0.092 0.000 1.102 200 W CA -0.693 56.602 57.345 -0.084 0.000 1.224 200 W CB 1.108 30.489 29.460 -0.131 0.000 1.416 200 W HN -0.130 nan 8.180 nan 0.000 0.503 201 V N -0.149 119.818 119.914 0.089 0.000 3.074 201 V HA 0.713 4.833 4.120 -0.000 0.000 0.314 201 V C -2.782 173.196 176.094 -0.194 0.000 1.117 201 V CA -3.596 58.669 62.300 -0.058 0.000 1.014 201 V CB 1.587 33.376 31.823 -0.057 0.000 1.057 201 V HN 0.256 nan 8.190 nan 0.000 0.438 202 P HA 0.110 nan 4.420 nan 0.000 0.264 202 P C -0.844 176.278 177.300 -0.298 0.000 1.193 202 P CA 0.446 63.239 63.100 -0.512 0.000 0.763 202 P CB 0.156 31.139 31.700 -1.194 0.000 0.810 203 D N 5.333 125.613 120.400 -0.200 0.000 2.338 203 D HA 0.055 4.695 4.640 -0.000 0.000 0.255 203 D C -1.326 174.976 176.300 0.003 0.000 1.237 203 D CA -2.178 51.775 54.000 -0.077 0.000 0.883 203 D CB 0.564 41.313 40.800 -0.085 0.000 1.087 203 D HN 0.206 nan 8.370 nan 0.000 0.485 204 P HA -0.089 nan 4.420 nan 0.000 0.226 204 P C 1.023 178.373 177.300 0.084 0.000 1.153 204 P CA 0.807 63.990 63.100 0.137 0.000 0.777 204 P CB -0.026 31.751 31.700 0.128 0.000 0.794 205 T N -4.186 110.395 114.554 0.044 0.000 3.088 205 T HA 0.147 4.497 4.350 -0.000 0.000 0.259 205 T C 1.274 175.988 174.700 0.023 0.000 1.122 205 T CA 0.183 62.299 62.100 0.027 0.000 1.095 205 T CB 0.071 68.945 68.868 0.010 0.000 0.930 205 T HN 0.097 nan 8.240 nan 0.000 0.508 206 R N 0.148 120.663 120.500 0.025 0.000 3.322 206 R HA 0.483 4.823 4.340 -0.000 0.000 0.189 206 R C -0.128 176.204 176.300 0.054 0.000 1.510 206 R CA -0.867 55.245 56.100 0.019 0.000 0.827 206 R CB 0.115 30.404 30.300 -0.019 0.000 1.856 206 R HN -0.014 nan 8.270 nan 0.000 0.497 207 N N 1.317 120.046 118.700 0.047 0.000 2.725 207 N HA -0.213 4.527 4.740 -0.000 0.000 0.249 207 N C 0.413 175.970 175.510 0.077 0.000 1.103 207 N CA 1.063 54.163 53.050 0.084 0.000 0.707 207 N CB -0.727 37.868 38.487 0.179 0.000 1.043 207 N HN 0.606 nan 8.380 nan 0.000 0.553 208 E N 0.393 120.623 120.200 0.051 0.000 2.160 208 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 208 E C 0.972 177.598 176.600 0.044 0.000 0.991 208 E CA 1.062 57.488 56.400 0.043 0.000 0.810 208 E CB 0.037 29.757 29.700 0.033 0.000 0.742 208 E HN 0.291 nan 8.360 nan 0.000 0.466 209 N N -0.123 118.601 118.700 0.041 0.000 2.273 209 N HA 0.058 4.798 4.740 -0.000 0.000 0.231 209 N C -1.522 174.021 175.510 0.055 0.000 1.134 209 N CA 0.104 53.179 53.050 0.043 0.000 0.856 209 N CB 0.793 39.296 38.487 0.027 0.000 1.068 209 N HN -0.119 nan 8.380 nan 0.000 0.510 210 T N 0.013 114.606 114.554 0.066 0.000 2.916 210 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 210 T C -1.050 173.688 174.700 0.064 0.000 1.119 210 T CA -0.760 61.395 62.100 0.091 0.000 1.008 210 T CB 1.704 70.644 68.868 0.120 0.000 1.129 210 T HN -0.098 nan 8.240 nan 0.000 0.480 211 R N 2.322 122.854 120.500 0.053 0.000 2.387 211 R HA 0.522 4.862 4.340 -0.000 0.000 0.314 211 R C -1.211 174.969 176.300 -0.199 0.000 0.958 211 R CA -0.748 55.277 56.100 -0.125 0.000 0.846 211 R CB 0.934 31.245 30.300 0.019 0.000 1.147 211 R HN 0.817 nan 8.270 nan 0.000 0.447 212 Y N 0.091 120.041 120.300 -0.584 0.000 2.536 212 Y HA 0.812 5.362 4.550 -0.000 0.000 0.347 212 Y C -1.309 173.982 175.900 -1.015 0.000 1.000 212 Y CA -1.880 55.885 58.100 -0.558 0.000 1.051 212 Y CB 1.506 39.937 38.460 -0.049 0.000 1.259 212 Y HN 0.345 nan 8.280 nan 0.000 0.468 213 F N 1.322 121.078 119.950 -0.323 0.000 2.588 213 F HA 0.774 5.301 4.527 -0.000 0.000 0.318 213 F C 0.092 175.679 175.800 -0.354 0.000 1.155 213 F CA -1.015 56.730 58.000 -0.426 0.000 0.967 213 F CB 2.517 41.003 39.000 -0.857 0.000 1.236 213 F HN 0.958 nan 8.300 nan 0.000 0.455 214 G N 0.606 109.526 108.800 0.200 0.000 2.706 214 G HA2 0.642 4.602 3.960 -0.000 0.000 0.297 214 G HA3 0.642 4.602 3.960 -0.000 0.000 0.297 214 G C -1.754 173.274 174.900 0.214 0.000 1.403 214 G CA -0.872 44.363 45.100 0.225 0.000 0.954 214 G HN 0.466 nan 8.290 nan 0.000 0.500 215 T N 1.112 115.747 114.554 0.136 0.000 2.937 215 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 215 T C -0.800 174.111 174.700 0.352 0.000 0.991 215 T CA -0.341 61.899 62.100 0.233 0.000 0.990 215 T CB 1.558 70.533 68.868 0.179 0.000 0.991 215 T HN 0.530 nan 8.240 nan 0.000 0.440 216 L N 3.763 125.245 121.223 0.433 0.000 2.275 216 L HA 0.620 4.960 4.340 -0.000 0.000 0.288 216 L C -0.318 176.692 176.870 0.232 0.000 1.046 216 L CA 0.134 55.209 54.840 0.393 0.000 0.805 216 L CB 1.010 43.214 42.059 0.242 0.000 1.193 216 L HN 0.587 nan 8.230 nan 0.000 0.426 217 T N 4.835 119.514 114.554 0.210 0.000 2.893 217 T HA 0.538 4.888 4.350 -0.000 0.000 0.324 217 T C 0.406 175.188 174.700 0.138 0.000 1.082 217 T CA -0.353 61.842 62.100 0.159 0.000 0.983 217 T CB 1.023 69.986 68.868 0.159 0.000 1.005 217 T HN 0.804 nan 8.240 nan 0.000 0.475 218 G N 1.046 109.913 108.800 0.111 0.000 2.563 218 G HA2 0.670 4.630 3.960 -0.000 0.000 0.283 218 G HA3 0.670 4.630 3.960 -0.000 0.000 0.283 218 G C 0.315 175.264 174.900 0.083 0.000 1.309 218 G CA -0.130 45.027 45.100 0.094 0.000 1.022 218 G HN 1.157 nan 8.290 nan 0.000 0.501 219 G N -1.246 107.594 108.800 0.067 0.000 3.225 219 G HA2 0.010 3.970 3.960 -0.000 0.000 0.686 219 G HA3 0.010 3.970 3.960 -0.000 0.000 0.686 219 G C 0.496 175.423 174.900 0.045 0.000 1.105 219 G CA 0.450 45.581 45.100 0.052 0.000 0.831 219 G HN 1.051 nan 8.290 nan 0.000 0.578 220 E N 0.744 120.958 120.200 0.023 0.000 2.204 220 E HA -0.124 4.226 4.350 -0.000 0.000 0.195 220 E C 1.165 177.769 176.600 0.007 0.000 0.990 220 E CA 1.201 57.603 56.400 0.003 0.000 0.821 220 E CB 0.043 29.735 29.700 -0.014 0.000 0.750 220 E HN 0.345 nan 8.360 nan 0.000 0.477 221 N N 0.757 119.469 118.700 0.020 0.000 2.204 221 N HA 0.121 4.861 4.740 -0.000 0.000 0.219 221 N C -0.647 174.883 175.510 0.035 0.000 1.151 221 N CA -0.113 52.949 53.050 0.021 0.000 0.867 221 N CB 1.375 39.872 38.487 0.017 0.000 1.043 221 N HN -0.035 nan 8.380 nan 0.000 0.516 222 V N 4.323 124.266 119.914 0.048 0.000 2.540 222 V HA 0.059 4.179 4.120 -0.000 0.000 0.297 222 V C -1.909 174.222 176.094 0.061 0.000 1.024 222 V CA -0.679 61.657 62.300 0.060 0.000 1.105 222 V CB 0.845 32.715 31.823 0.078 0.000 0.938 222 V HN 0.103 nan 8.190 nan 0.000 0.482 223 P HA 0.330 nan 4.420 nan 0.000 0.286 223 P C -2.724 174.606 177.300 0.050 0.000 1.269 223 P CA -2.022 61.105 63.100 0.045 0.000 0.787 223 P CB 0.483 32.202 31.700 0.032 0.000 0.920 224 P HA 0.097 nan 4.420 nan 0.000 0.267 224 P C -0.643 176.644 177.300 -0.021 0.000 1.205 224 P CA 0.288 63.416 63.100 0.047 0.000 0.765 224 P CB 0.336 32.070 31.700 0.055 0.000 0.828 225 V N 5.526 125.399 119.914 -0.068 0.000 2.349 225 V HA 0.312 4.432 4.120 -0.000 0.000 0.284 225 V C -0.160 175.736 176.094 -0.329 0.000 1.014 225 V CA -0.324 61.866 62.300 -0.183 0.000 0.826 225 V CB 0.891 32.633 31.823 -0.135 0.000 1.009 225 V HN 0.367 nan 8.190 nan 0.000 0.431 226 L N 5.268 126.275 121.223 -0.361 0.000 2.343 226 L HA 0.604 4.944 4.340 -0.000 0.000 0.278 226 L C -0.469 176.195 176.870 -0.343 0.000 0.996 226 L CA -0.591 54.051 54.840 -0.330 0.000 0.831 226 L CB 1.433 43.378 42.059 -0.189 0.000 1.232 226 L HN 0.555 nan 8.230 nan 0.000 0.413 227 H N 4.898 123.917 119.070 -0.086 0.000 2.473 227 H HA 0.584 5.140 4.556 -0.000 0.000 0.327 227 H C -0.336 174.944 175.328 -0.080 0.000 1.105 227 H CA -0.408 55.597 56.048 -0.071 0.000 1.280 227 H CB 2.385 32.109 29.762 -0.065 0.000 1.450 227 H HN 0.544 nan 8.280 nan 0.000 0.492 228 I N -0.400 120.200 120.570 0.050 0.000 2.545 228 I HA 0.663 4.833 4.170 -0.000 0.000 0.292 228 I C -0.410 175.696 176.117 -0.018 0.000 1.040 228 I CA -0.651 60.642 61.300 -0.010 0.000 1.068 228 I CB 2.666 40.644 38.000 -0.036 0.000 1.251 228 I HN 0.419 nan 8.210 nan 0.000 0.424 229 T N 2.490 117.017 114.554 -0.046 0.000 2.977 229 T HA 0.259 4.609 4.350 -0.000 0.000 0.345 229 T C -0.569 174.090 174.700 -0.068 0.000 1.562 229 T CA -0.632 61.437 62.100 -0.052 0.000 1.090 229 T CB 1.306 70.145 68.868 -0.048 0.000 1.383 229 T HN 0.906 nan 8.240 nan 0.000 0.484 230 N N 1.308 119.968 118.700 -0.066 0.000 2.276 230 N HA 0.078 4.818 4.740 -0.000 0.000 0.212 230 N C 1.059 176.541 175.510 -0.047 0.000 1.127 230 N CA 0.508 53.519 53.050 -0.065 0.000 0.834 230 N CB 0.110 38.552 38.487 -0.075 0.000 1.014 230 N HN 0.645 nan 8.380 nan 0.000 0.491 231 T N -4.541 109.984 114.554 -0.048 0.000 3.054 231 T HA 0.550 4.900 4.350 -0.000 0.000 0.255 231 T C 0.478 175.150 174.700 -0.047 0.000 1.035 231 T CA -0.325 61.750 62.100 -0.042 0.000 0.941 231 T CB 0.073 68.917 68.868 -0.040 0.000 1.026 231 T HN 0.263 nan 8.240 nan 0.000 0.533 232 A N 1.052 123.837 122.820 -0.058 0.000 2.330 232 A HA 0.723 5.043 4.320 -0.000 0.000 0.327 232 A C -0.207 177.331 177.584 -0.075 0.000 1.155 232 A CA -0.583 51.413 52.037 -0.069 0.000 0.803 232 A CB 1.188 20.136 19.000 -0.086 0.000 1.208 232 A HN 0.303 nan 8.150 nan 0.000 0.477 233 T N 1.683 116.194 114.554 -0.071 0.000 2.886 233 T HA 0.559 4.909 4.350 -0.000 0.000 0.292 233 T C -0.451 174.203 174.700 -0.077 0.000 1.012 233 T CA -0.247 61.812 62.100 -0.069 0.000 0.982 233 T CB 1.604 70.447 68.868 -0.042 0.000 1.018 233 T HN 0.559 nan 8.240 nan 0.000 0.451 234 T N 2.529 117.028 114.554 -0.091 0.000 2.758 234 T HA 0.454 4.804 4.350 -0.000 0.000 0.285 234 T C 0.203 174.894 174.700 -0.015 0.000 0.981 234 T CA -0.480 61.569 62.100 -0.085 0.000 0.965 234 T CB 0.941 69.702 68.868 -0.179 0.000 0.927 234 T HN 0.344 nan 8.240 nan 0.000 0.448 235 V N 5.331 125.252 119.914 0.013 0.000 2.530 235 V HA 0.187 4.307 4.120 -0.000 0.000 0.282 235 V C 1.074 177.223 176.094 0.093 0.000 1.048 235 V CA -0.085 62.241 62.300 0.043 0.000 0.997 235 V CB 0.918 32.760 31.823 0.033 0.000 0.987 235 V HN 0.843 nan 8.190 nan 0.000 0.477 236 L N 5.050 126.335 121.223 0.103 0.000 2.607 236 L HA 0.280 4.620 4.340 -0.000 0.000 0.228 236 L C 0.459 177.393 176.870 0.106 0.000 1.123 236 L CA 0.100 55.023 54.840 0.139 0.000 0.890 236 L CB -0.081 42.063 42.059 0.142 0.000 1.103 236 L HN 0.459 nan 8.230 nan 0.000 0.468 237 L N 1.313 122.585 121.223 0.082 0.000 2.416 237 L HA 0.064 4.404 4.340 -0.000 0.000 0.272 237 L C 0.449 177.355 176.870 0.059 0.000 1.161 237 L CA -0.468 54.414 54.840 0.071 0.000 0.845 237 L CB 0.178 42.272 42.059 0.058 0.000 1.119 237 L HN 0.177 nan 8.230 nan 0.000 0.464 238 D N 2.307 122.747 120.400 0.067 0.000 2.398 238 D HA -0.064 4.576 4.640 -0.000 0.000 0.264 238 D C 0.988 177.270 176.300 -0.029 0.000 1.263 238 D CA -0.404 53.620 54.000 0.040 0.000 1.037 238 D CB 0.316 41.179 40.800 0.104 0.000 1.101 238 D HN 0.621 nan 8.370 nan 0.000 0.551 239 E N -0.380 119.719 120.200 -0.168 0.000 2.338 239 E HA -0.167 4.183 4.350 -0.000 0.000 0.197 239 E C 1.194 177.523 176.600 -0.452 0.000 1.007 239 E CA 0.827 57.011 56.400 -0.361 0.000 0.849 239 E CB -0.605 28.777 29.700 -0.530 0.000 0.774 239 E HN 0.502 nan 8.360 nan 0.000 0.506 240 F N 0.693 120.649 119.950 0.010 0.000 2.693 240 F HA 0.405 4.932 4.527 -0.000 0.000 0.303 240 F C 1.553 177.361 175.800 0.012 0.000 1.097 240 F CA 0.236 58.242 58.000 0.010 0.000 1.330 240 F CB 0.535 39.540 39.000 0.008 0.000 1.067 240 F HN 0.142 nan 8.300 nan 0.000 0.565 241 G N 0.884 109.756 108.800 0.118 0.000 2.160 241 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 241 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 241 G C -0.321 174.637 174.900 0.098 0.000 1.022 241 G CA 0.092 45.244 45.100 0.086 0.000 0.741 241 G HN 0.189 nan 8.290 nan 0.000 0.508 242 V N 0.163 120.150 119.914 0.122 0.000 2.448 242 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 242 V C 1.047 177.198 176.094 0.095 0.000 1.025 242 V CA -0.112 62.250 62.300 0.103 0.000 0.859 242 V CB 1.561 33.447 31.823 0.105 0.000 0.988 242 V HN 0.686 nan 8.190 nan 0.000 0.431 243 G N 4.488 113.339 108.800 0.086 0.000 2.535 243 G HA2 0.595 4.555 3.960 -0.000 0.000 0.303 243 G HA3 0.595 4.555 3.960 -0.000 0.000 0.303 243 G C -2.869 172.084 174.900 0.088 0.000 1.237 243 G CA -1.765 43.388 45.100 0.090 0.000 0.986 243 G HN 0.544 nan 8.290 nan 0.000 0.494 244 P HA 0.109 nan 4.420 nan 0.000 0.262 244 P C -0.530 176.828 177.300 0.096 0.000 1.182 244 P CA 0.400 63.554 63.100 0.091 0.000 0.761 244 P CB 0.456 32.217 31.700 0.102 0.000 0.795 245 L N 3.951 125.224 121.223 0.084 0.000 2.296 245 L HA 0.332 4.672 4.340 -0.000 0.000 0.286 245 L C -0.159 176.770 176.870 0.097 0.000 1.023 245 L CA -0.736 54.157 54.840 0.087 0.000 0.812 245 L CB 1.156 43.249 42.059 0.057 0.000 1.223 245 L HN 0.347 nan 8.230 nan 0.000 0.421 246 C N 3.487 122.869 119.300 0.136 0.000 2.383 246 C HA 0.162 4.622 4.460 -0.000 0.000 0.350 246 C C 0.780 175.846 174.990 0.127 0.000 1.173 246 C CA -1.013 58.096 59.018 0.152 0.000 1.645 246 C CB -1.249 26.609 27.740 0.196 0.000 2.221 246 C HN 0.648 nan 8.230 nan 0.000 0.528 247 K N 1.842 122.301 120.400 0.100 0.000 2.416 247 K HA 0.351 4.671 4.320 -0.000 0.000 0.283 247 K C 1.247 177.897 176.600 0.083 0.000 1.037 247 K CA 0.873 57.201 56.287 0.068 0.000 0.995 247 K CB 0.368 32.888 32.500 0.033 0.000 0.938 247 K HN 0.995 nan 8.250 nan 0.000 0.475 248 G N 3.473 112.310 108.800 0.062 0.000 2.225 248 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.267 248 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.267 248 G C -0.317 174.631 174.900 0.079 0.000 1.024 248 G CA 0.267 45.402 45.100 0.058 0.000 0.784 248 G HN 0.943 nan 8.290 nan 0.000 0.507 249 D N -0.954 119.519 120.400 0.121 0.000 2.723 249 D HA -0.150 4.490 4.640 -0.000 0.000 0.236 249 D C 0.046 176.404 176.300 0.096 0.000 1.138 249 D CA 1.534 55.644 54.000 0.183 0.000 0.676 249 D CB -1.344 39.579 40.800 0.204 0.000 1.069 249 D HN 0.671 nan 8.370 nan 0.000 0.430 250 N N 0.474 119.222 118.700 0.080 0.000 2.314 250 N HA 0.476 5.216 4.740 -0.000 0.000 0.294 250 N C -0.516 175.008 175.510 0.024 0.000 1.029 250 N CA -0.617 52.429 53.050 -0.007 0.000 0.845 250 N CB 2.151 40.630 38.487 -0.013 0.000 1.321 250 N HN 0.078 nan 8.380 nan 0.000 0.481 251 L N 2.826 123.992 121.223 -0.094 0.000 2.295 251 L HA 0.463 4.802 4.340 -0.000 0.000 0.285 251 L C -1.396 175.375 176.870 -0.166 0.000 1.035 251 L CA -0.430 54.381 54.840 -0.049 0.000 0.806 251 L CB 0.413 42.413 42.059 -0.098 0.000 1.214 251 L HN 0.377 nan 8.230 nan 0.000 0.426 252 Y N 5.652 125.913 120.300 -0.065 0.000 2.342 252 Y HA 0.569 5.119 4.550 -0.000 0.000 0.338 252 Y C -0.528 175.305 175.900 -0.110 0.000 0.965 252 Y CA -0.423 57.630 58.100 -0.079 0.000 1.159 252 Y CB 1.315 39.748 38.460 -0.044 0.000 1.157 252 Y HN 0.407 nan 8.280 nan 0.000 0.486 253 L N 3.479 124.630 121.223 -0.120 0.000 2.322 253 L HA 0.682 5.022 4.340 -0.000 0.000 0.281 253 L C -0.403 176.362 176.870 -0.176 0.000 1.014 253 L CA -0.506 54.134 54.840 -0.333 0.000 0.815 253 L CB 1.729 43.242 42.059 -0.909 0.000 1.247 253 L HN 0.514 nan 8.230 nan 0.000 0.421 254 S N 1.655 117.372 115.700 0.028 0.000 2.548 254 S HA 0.928 5.398 4.470 -0.000 0.000 0.286 254 S C -0.762 174.116 174.600 0.463 0.000 1.098 254 S CA -0.697 57.663 58.200 0.266 0.000 0.930 254 S CB 2.390 65.821 63.200 0.386 0.000 1.070 254 S HN 0.754 nan 8.310 nan 0.000 0.480 255 A N 1.384 124.523 122.820 0.532 0.000 2.589 255 A HA 0.803 5.123 4.320 -0.000 0.000 0.296 255 A C -1.743 176.103 177.584 0.438 0.000 1.062 255 A CA -0.647 51.718 52.037 0.546 0.000 0.686 255 A CB 1.261 20.579 19.000 0.530 0.000 1.282 255 A HN 0.674 nan 8.150 nan 0.000 0.404 256 V N 1.545 121.665 119.914 0.343 0.000 2.686 256 V HA 0.554 4.674 4.120 -0.000 0.000 0.306 256 V C -1.330 174.778 176.094 0.023 0.000 1.065 256 V CA -0.605 61.750 62.300 0.091 0.000 0.894 256 V CB 2.177 33.972 31.823 -0.046 0.000 1.004 256 V HN 0.870 nan 8.190 nan 0.000 0.424 257 D N 3.196 123.591 120.400 -0.008 0.000 2.552 257 D HA 0.207 4.847 4.640 -0.000 0.000 0.285 257 D C -0.577 175.635 176.300 -0.146 0.000 1.206 257 D CA -0.026 53.941 54.000 -0.055 0.000 0.826 257 D CB 2.119 43.018 40.800 0.165 0.000 1.179 257 D HN 0.267 nan 8.370 nan 0.000 0.508 258 V N 1.431 121.189 119.914 -0.261 0.000 2.405 258 V HA -0.013 4.107 4.120 -0.000 0.000 0.264 258 V C 1.495 177.482 176.094 -0.178 0.000 1.048 258 V CA -0.215 61.978 62.300 -0.178 0.000 0.966 258 V CB 0.916 32.585 31.823 -0.257 0.000 1.015 258 V HN 0.588 nan 8.190 nan 0.000 0.477 259 C N 3.861 123.162 119.300 0.002 0.000 2.563 259 C HA 0.531 4.991 4.460 -0.000 0.000 0.268 259 C C 1.452 176.540 174.990 0.162 0.000 1.365 259 C CA 0.540 59.628 59.018 0.117 0.000 1.754 259 C CB -1.381 26.435 27.740 0.128 0.000 1.932 259 C HN 1.170 nan 8.230 nan 0.000 0.536 260 G N -0.430 108.498 108.800 0.212 0.000 2.302 260 G HA2 0.187 4.147 3.960 -0.000 0.000 0.264 260 G HA3 0.187 4.147 3.960 -0.000 0.000 0.264 260 G C -1.421 173.633 174.900 0.257 0.000 1.335 260 G CA -0.756 44.491 45.100 0.246 0.000 0.982 260 G HN 0.055 nan 8.290 nan 0.000 0.473 261 M N 0.374 120.040 119.600 0.111 0.000 2.383 261 M HA 0.567 5.047 4.480 -0.000 0.000 0.325 261 M C -0.914 175.455 176.300 0.115 0.000 1.092 261 M CA -0.580 54.735 55.300 0.026 0.000 0.961 261 M CB 2.570 35.048 32.600 -0.202 0.000 1.672 261 M HN 0.498 nan 8.290 nan 0.000 0.438 262 F N 1.654 121.625 119.950 0.036 0.000 2.404 262 F HA 0.438 4.965 4.527 -0.000 0.000 0.345 262 F C -0.393 175.420 175.800 0.022 0.000 1.110 262 F CA -0.132 57.909 58.000 0.070 0.000 1.130 262 F CB 0.994 40.123 39.000 0.214 0.000 1.129 262 F HN 0.407 nan 8.300 nan 0.000 0.500 263 T N 6.168 120.243 114.554 -0.799 0.000 2.756 263 T HA 0.223 4.573 4.350 -0.000 0.000 0.290 263 T C -0.365 173.715 174.700 -1.033 0.000 0.985 263 T CA -0.834 60.857 62.100 -0.681 0.000 0.955 263 T CB 0.492 69.140 68.868 -0.367 0.000 0.930 263 T HN 0.697 nan 8.240 nan 0.000 0.451 264 N N 2.472 120.754 118.700 -0.697 0.000 2.364 264 N HA 0.234 4.974 4.740 -0.000 0.000 0.264 264 N C 1.148 176.518 175.510 -0.232 0.000 1.263 264 N CA -0.799 51.994 53.050 -0.428 0.000 0.959 264 N CB 0.659 39.076 38.487 -0.117 0.000 1.204 264 N HN 0.325 nan 8.380 nan 0.000 0.550 265 R N -0.990 119.440 120.500 -0.117 0.000 2.133 265 R HA -0.160 4.180 4.340 -0.000 0.000 0.247 265 R C 1.735 177.988 176.300 -0.077 0.000 1.151 265 R CA 1.999 58.052 56.100 -0.078 0.000 0.971 265 R CB -0.525 29.754 30.300 -0.036 0.000 0.866 265 R HN 0.838 nan 8.270 nan 0.000 0.447 266 S N -1.508 114.146 115.700 -0.075 0.000 2.522 266 S HA 0.072 4.542 4.470 -0.000 0.000 0.227 266 S C 1.485 176.040 174.600 -0.076 0.000 0.986 266 S CA 0.662 58.824 58.200 -0.063 0.000 0.929 266 S CB 0.648 63.818 63.200 -0.050 0.000 0.769 266 S HN 0.549 nan 8.310 nan 0.000 0.529 267 G N 0.410 109.146 108.800 -0.108 0.000 2.213 267 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 267 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 267 G C 0.173 174.997 174.900 -0.126 0.000 0.992 267 G CA -0.024 45.007 45.100 -0.114 0.000 0.632 267 G HN 0.656 nan 8.290 nan 0.000 0.511 268 S N 0.952 116.583 115.700 -0.116 0.000 2.560 268 S HA 0.482 4.952 4.470 -0.000 0.000 0.284 268 S C 0.223 174.737 174.600 -0.142 0.000 1.327 268 S CA 0.282 58.417 58.200 -0.107 0.000 1.055 268 S CB 1.200 64.356 63.200 -0.073 0.000 0.868 268 S HN 0.549 nan 8.310 nan 0.000 0.506 269 Q N 1.421 121.138 119.800 -0.139 0.000 2.353 269 Q HA 0.451 4.791 4.340 -0.000 0.000 0.268 269 Q C -1.027 174.888 176.000 -0.142 0.000 1.045 269 Q CA -0.588 55.116 55.803 -0.166 0.000 0.811 269 Q CB 2.071 30.676 28.738 -0.221 0.000 1.305 269 Q HN 0.599 nan 8.270 nan 0.000 0.447 270 Q N 1.043 120.817 119.800 -0.043 0.000 2.375 270 Q HA 0.353 4.693 4.340 -0.000 0.000 0.271 270 Q C -1.337 174.702 176.000 0.064 0.000 1.074 270 Q CA -0.712 55.122 55.803 0.051 0.000 0.808 270 Q CB 2.055 30.978 28.738 0.309 0.000 1.327 270 Q HN 0.485 nan 8.270 nan 0.000 0.441 271 W N 1.388 122.765 121.300 0.129 0.000 2.158 271 W HA 0.264 4.925 4.660 0.001 0.000 0.339 271 W C 0.540 177.080 176.519 0.036 0.000 1.294 271 W CA 0.002 57.391 57.345 0.072 0.000 1.231 271 W CB 0.430 29.913 29.460 0.038 0.000 1.143 271 W HN 0.296 nan 8.180 nan 0.000 0.571 272 R N 1.806 122.432 120.500 0.211 0.000 2.513 272 R HA 0.659 4.998 4.340 -0.000 0.000 0.301 272 R C -0.431 175.833 176.300 -0.059 0.000 0.968 272 R CA -0.640 55.389 56.100 -0.118 0.000 0.872 272 R CB 1.139 31.303 30.300 -0.227 0.000 1.177 272 R HN 0.574 nan 8.270 nan 0.000 0.444 273 G N 3.007 111.731 108.800 -0.126 0.000 2.537 273 G HA2 0.705 4.665 3.960 -0.000 0.000 0.308 273 G HA3 0.705 4.665 3.960 -0.000 0.000 0.308 273 G C -1.422 173.437 174.900 -0.069 0.000 1.237 273 G CA -0.633 44.430 45.100 -0.061 0.000 0.968 273 G HN 0.436 nan 8.290 nan 0.000 0.481 274 L N 0.024 121.243 121.223 -0.006 0.000 2.350 274 L HA 0.477 4.817 4.340 -0.000 0.000 0.260 274 L C 0.394 177.294 176.870 0.049 0.000 1.015 274 L CA -0.929 53.913 54.840 0.005 0.000 0.821 274 L CB 2.368 44.437 42.059 0.016 0.000 1.370 274 L HN 0.479 nan 8.230 nan 0.000 0.416 275 S N 0.593 116.322 115.700 0.049 0.000 2.584 275 S HA 0.345 4.815 4.470 -0.000 0.000 0.270 275 S C -0.237 174.453 174.600 0.150 0.000 1.346 275 S CA -0.331 57.934 58.200 0.108 0.000 1.018 275 S CB 0.822 64.071 63.200 0.080 0.000 0.899 275 S HN 0.460 nan 8.310 nan 0.000 0.542 276 R N 0.925 121.562 120.500 0.227 0.000 2.534 276 R HA 0.345 4.685 4.340 -0.000 0.000 0.301 276 R C -1.566 174.904 176.300 0.283 0.000 0.961 276 R CA -0.658 55.546 56.100 0.173 0.000 0.871 276 R CB 0.816 31.171 30.300 0.092 0.000 1.170 276 R HN 0.739 nan 8.270 nan 0.000 0.446 277 Y N 4.602 124.928 120.300 0.043 0.000 2.304 277 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 277 Y C -1.561 174.194 175.900 -0.241 0.000 1.123 277 Y CA -0.084 58.023 58.100 0.011 0.000 1.218 277 Y CB 0.675 39.140 38.460 0.009 0.000 1.207 277 Y HN 0.490 nan 8.280 nan 0.000 0.495 278 F N 5.348 124.805 119.950 -0.822 0.000 2.529 278 F HA 0.457 4.983 4.527 -0.000 0.000 0.320 278 F C -0.547 174.640 175.800 -1.022 0.000 1.118 278 F CA -1.021 56.545 58.000 -0.722 0.000 0.915 278 F CB 2.011 40.782 39.000 -0.381 0.000 1.161 278 F HN 0.358 nan 8.300 nan 0.000 0.445 279 K N 3.557 123.614 120.400 -0.571 0.000 2.545 279 K HA 0.700 5.019 4.320 -0.000 0.000 0.252 279 K C -2.048 174.460 176.600 -0.153 0.000 0.948 279 K CA -0.426 55.649 56.287 -0.353 0.000 0.827 279 K CB 1.702 34.072 32.500 -0.217 0.000 1.128 279 K HN 0.523 nan 8.250 nan 0.000 0.429 280 V N 4.311 124.156 119.914 -0.116 0.000 2.448 280 V HA 0.301 4.421 4.120 -0.000 0.000 0.295 280 V C -0.515 175.537 176.094 -0.069 0.000 1.025 280 V CA -0.944 61.319 62.300 -0.062 0.000 0.859 280 V CB 1.692 33.491 31.823 -0.040 0.000 0.988 280 V HN 0.700 nan 8.190 nan 0.000 0.431 281 Q N 4.459 124.239 119.800 -0.034 0.000 2.278 281 Q HA 0.671 5.011 4.340 -0.000 0.000 0.257 281 Q C -1.120 174.885 176.000 0.007 0.000 0.928 281 Q CA -0.361 55.429 55.803 -0.023 0.000 0.932 281 Q CB 2.235 30.973 28.738 -0.000 0.000 1.221 281 Q HN 0.545 nan 8.270 nan 0.000 0.434 282 L N 2.308 123.533 121.223 0.004 0.000 2.354 282 L HA 0.630 4.970 4.340 -0.000 0.000 0.264 282 L C -0.013 177.019 176.870 0.270 0.000 1.008 282 L CA -0.752 54.153 54.840 0.109 0.000 0.819 282 L CB 1.853 43.933 42.059 0.034 0.000 1.339 282 L HN 0.539 nan 8.230 nan 0.000 0.420 283 R N 0.128 120.844 120.500 0.359 0.000 2.795 283 R HA 0.647 4.987 4.340 -0.000 0.000 0.275 283 R C -1.295 175.138 176.300 0.221 0.000 0.981 283 R CA -1.058 55.237 56.100 0.325 0.000 0.917 283 R CB 1.650 32.042 30.300 0.153 0.000 1.202 283 R HN 0.360 nan 8.270 nan 0.000 0.469 284 K N 1.818 122.181 120.400 -0.061 0.000 2.322 284 K HA 0.186 4.505 4.320 -0.000 0.000 0.283 284 K C -0.377 176.130 176.600 -0.155 0.000 1.042 284 K CA -0.264 55.816 56.287 -0.347 0.000 0.958 284 K CB 1.093 33.292 32.500 -0.500 0.000 0.984 284 K HN 0.439 nan 8.250 nan 0.000 0.473 285 R N 2.211 122.624 120.500 -0.145 0.000 2.575 285 R HA 0.199 4.539 4.340 -0.000 0.000 0.293 285 R C -0.992 175.254 176.300 -0.089 0.000 0.983 285 R CA -0.759 55.295 56.100 -0.076 0.000 0.887 285 R CB 1.353 31.640 30.300 -0.023 0.000 1.184 285 R HN 0.506 nan 8.270 nan 0.000 0.445 286 R N 3.265 123.722 120.500 -0.070 0.000 2.340 286 R HA 0.352 4.692 4.340 -0.000 0.000 0.300 286 R C -0.501 175.772 176.300 -0.045 0.000 1.069 286 R CA -0.384 55.677 56.100 -0.064 0.000 0.984 286 R CB 0.809 31.076 30.300 -0.056 0.000 1.003 286 R HN 0.485 nan 8.270 nan 0.000 0.459 287 V N 0.094 119.982 119.914 -0.045 0.000 3.074 287 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 287 V C -0.714 175.361 176.094 -0.032 0.000 1.117 287 V CA -0.919 61.361 62.300 -0.034 0.000 1.014 287 V CB 2.055 33.861 31.823 -0.029 0.000 1.057 287 V HN 0.835 nan 8.190 nan 0.000 0.438 288 K N 0.000 120.383 120.400 -0.028 0.000 2.780 288 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 288 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 288 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543