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 3knm_1_C DATA FIRST_RESID 18 DATA SEQUENCE KVYTIDEAAR XXXXXXTAKF DETVEVHAKL GIDPRRSDQN VRGTVSLPHG DATA SEQUENCE LGKQVRVLAI AKGEKIKEAE EAGADYVGGE EIIQKILDGW MDFXXXXXXX DATA SEQUENCE XVMGAVGSKL GRILGPRGLX XNPKAGTVGF NIGEIIREIK AGRIEFRNDK DATA SEQUENCE TGAIHAPVGK ASFPPEKLAD NIRAFIRALE AHKPEGAKGT FLRSVYVTTT DATA SEQUENCE MGPSVRI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.651 176.600 0.085 0.000 0.988 18 K CA 0.000 56.310 56.287 0.039 0.000 0.838 18 K CB 0.000 32.521 32.500 0.035 0.000 1.064 19 V N -0.875 119.105 119.914 0.110 0.000 0.558 19 V HA -0.427 3.693 4.120 0.000 0.000 0.092 19 V C 0.205 176.473 176.094 0.291 0.000 2.022 19 V CA 2.696 65.104 62.300 0.180 0.000 3.478 19 V CB -2.092 29.877 31.823 0.244 0.000 0.770 19 V HN 1.085 nan 8.190 nan 0.000 0.801 20 Y N -1.679 118.625 120.300 0.007 0.000 2.801 20 Y HA 0.511 5.061 4.550 0.000 0.000 0.307 20 Y C 0.205 176.110 175.900 0.009 0.000 1.627 20 Y CA -0.132 57.973 58.100 0.008 0.000 1.089 20 Y CB 0.299 38.764 38.460 0.009 0.000 3.076 20 Y HN 0.322 nan 8.280 nan 0.000 0.342 21 T N 2.162 116.425 114.554 -0.486 0.000 4.104 21 T HA 0.339 4.689 4.350 0.000 0.000 0.285 21 T C 0.096 174.205 174.700 -0.985 0.000 1.346 21 T CA -0.364 61.423 62.100 -0.522 0.000 1.158 21 T CB -1.461 67.277 68.868 -0.216 0.000 1.290 21 T HN 0.459 nan 8.240 nan 0.000 0.975 22 I N 3.266 123.321 120.570 -0.859 0.000 2.943 22 I HA -0.065 4.105 4.170 0.000 0.000 0.296 22 I C 0.982 176.912 176.117 -0.312 0.000 1.220 22 I CA 0.260 61.209 61.300 -0.586 0.000 1.409 22 I CB -0.154 37.711 38.000 -0.225 0.000 1.374 22 I HN 0.594 nan 8.210 nan 0.000 0.545 23 D N 4.953 125.227 120.400 -0.210 0.000 2.355 23 D HA -0.082 4.558 4.640 0.000 0.000 0.218 23 D C 1.030 177.306 176.300 -0.041 0.000 1.004 23 D CA 0.491 54.440 54.000 -0.085 0.000 0.880 23 D CB 0.298 41.092 40.800 -0.011 0.000 0.911 23 D HN 0.501 nan 8.370 nan 0.000 0.528 24 E N 0.452 120.632 120.200 -0.033 0.000 2.428 24 E HA 0.007 4.357 4.350 0.000 0.000 0.199 24 E C 1.210 177.800 176.600 -0.016 0.000 1.172 24 E CA -0.136 56.259 56.400 -0.008 0.000 0.941 24 E CB -0.137 29.567 29.700 0.007 0.000 1.001 24 E HN 0.227 nan 8.360 nan 0.000 0.501 25 A N 0.006 122.808 122.820 -0.029 0.000 2.055 25 A HA 0.362 4.682 4.320 0.000 0.000 0.205 25 A C 1.623 179.197 177.584 -0.016 0.000 1.235 25 A CA 0.362 52.385 52.037 -0.025 0.000 0.822 25 A CB 0.181 19.159 19.000 -0.037 0.000 0.903 25 A HN 0.223 nan 8.150 nan 0.000 0.473 26 A N 1.522 124.331 122.820 -0.018 0.000 3.125 26 A HA 0.392 4.712 4.320 0.000 0.000 0.272 26 A C 0.717 178.304 177.584 0.005 0.000 1.976 26 A CA 0.199 52.229 52.037 -0.012 0.000 1.502 26 A CB -1.117 17.872 19.000 -0.019 0.000 0.959 26 A HN 0.681 nan 8.150 nan 0.000 0.608 35 A N 1.288 124.124 122.820 0.027 0.000 2.213 35 A HA 0.441 4.761 4.320 0.000 0.000 0.192 35 A C 0.830 178.443 177.584 0.049 0.000 1.296 35 A CA 1.802 53.856 52.037 0.029 0.000 0.703 35 A CB -1.326 17.687 19.000 0.022 0.000 0.941 35 A HN 1.067 nan 8.150 nan 0.000 0.517 36 K N 0.305 120.737 120.400 0.053 0.000 2.619 36 K HA -0.137 4.183 4.320 0.000 0.000 0.278 36 K C -0.259 176.435 176.600 0.156 0.000 0.969 36 K CA 0.374 56.711 56.287 0.084 0.000 1.042 36 K CB -0.587 31.947 32.500 0.057 0.000 0.845 36 K HN 0.364 nan 8.250 nan 0.000 0.497 37 F N 3.971 123.912 119.950 -0.015 0.000 2.612 37 F HA -0.092 4.435 4.527 0.000 0.000 0.389 37 F C 0.126 175.913 175.800 -0.022 0.000 1.055 37 F CA -0.550 57.440 58.000 -0.018 0.000 1.232 37 F CB 0.362 39.351 39.000 -0.018 0.000 1.044 37 F HN 0.626 nan 8.300 nan 0.000 0.560 38 D N 7.163 127.708 120.400 0.242 0.000 2.455 38 D HA -0.052 4.588 4.640 0.000 0.000 0.265 38 D C 0.307 176.379 176.300 -0.379 0.000 1.284 38 D CA 1.056 55.016 54.000 -0.067 0.000 0.944 38 D CB 0.636 41.446 40.800 0.015 0.000 1.121 38 D HN 0.715 nan 8.370 nan 0.000 0.525 39 E N -0.028 120.011 120.200 -0.268 0.000 2.534 39 E HA -0.053 4.297 4.350 0.000 0.000 0.179 39 E C 0.637 177.141 176.600 -0.160 0.000 0.916 39 E CA 0.016 56.248 56.400 -0.280 0.000 1.354 39 E CB 0.524 30.010 29.700 -0.358 0.000 1.321 39 E HN 0.222 nan 8.360 nan 0.000 0.663 40 T N 0.952 115.436 114.554 -0.118 0.000 3.163 40 T HA 0.145 4.495 4.350 0.000 0.000 0.252 40 T C 0.506 175.156 174.700 -0.084 0.000 1.056 40 T CA -0.100 61.949 62.100 -0.084 0.000 0.947 40 T CB -0.180 68.655 68.868 -0.055 0.000 1.016 40 T HN 0.055 nan 8.240 nan 0.000 0.554 41 V N 0.478 120.337 119.914 -0.092 0.000 2.686 41 V HA 0.567 4.687 4.120 0.000 0.000 0.295 41 V C -0.163 175.868 176.094 -0.105 0.000 1.055 41 V CA -0.829 61.420 62.300 -0.086 0.000 1.050 41 V CB 0.981 32.759 31.823 -0.076 0.000 0.984 41 V HN 0.362 nan 8.190 nan 0.000 0.482 42 E N 2.099 122.227 120.200 -0.121 0.000 2.312 42 E HA 0.575 4.925 4.350 0.000 0.000 0.267 42 E C -1.366 175.156 176.600 -0.129 0.000 0.894 42 E CA -1.046 55.245 56.400 -0.182 0.000 0.773 42 E CB 2.652 32.130 29.700 -0.370 0.000 1.241 42 E HN 0.474 nan 8.360 nan 0.000 0.432 43 V N 2.242 122.086 119.914 -0.116 0.000 2.154 43 V HA 0.105 4.225 4.120 0.000 0.000 0.265 43 V C -0.559 175.553 176.094 0.030 0.000 1.293 43 V CA -0.167 62.113 62.300 -0.033 0.000 1.205 43 V CB -0.938 30.873 31.823 -0.019 0.000 1.306 43 V HN 0.577 nan 8.190 nan 0.000 0.479 44 H N 2.276 121.337 119.070 -0.015 0.000 2.761 44 H HA 0.634 5.190 4.556 0.000 0.000 0.284 44 H C 0.462 175.783 175.328 -0.012 0.000 1.105 44 H CA 0.137 56.177 56.048 -0.013 0.000 1.352 44 H CB 1.278 31.032 29.762 -0.013 0.000 1.423 44 H HN 0.713 nan 8.280 nan 0.000 0.464 45 A N 3.674 126.560 122.820 0.110 0.000 3.671 45 A HA 0.742 5.062 4.320 0.000 0.000 0.178 45 A C -0.818 176.769 177.584 0.005 0.000 0.921 45 A CA -0.380 51.681 52.037 0.040 0.000 1.117 45 A CB 1.195 20.215 19.000 0.034 0.000 1.632 45 A HN 0.494 nan 8.150 nan 0.000 0.722 46 K N -1.695 118.707 120.400 0.004 0.000 2.842 46 K HA 0.498 4.818 4.320 0.000 0.000 0.291 46 K C -1.969 174.630 176.600 -0.002 0.000 1.089 46 K CA 0.336 56.618 56.287 -0.007 0.000 0.883 46 K CB 0.154 32.642 32.500 -0.021 0.000 1.423 46 K HN 1.476 nan 8.250 nan 0.000 0.368 47 L N -0.745 120.476 121.223 -0.003 0.000 2.892 47 L HA 0.833 5.173 4.340 0.000 0.000 0.269 47 L C 0.176 177.045 176.870 -0.002 0.000 1.058 47 L CA -1.094 53.745 54.840 -0.001 0.000 0.923 47 L CB 1.145 43.205 42.059 0.003 0.000 1.518 47 L HN 0.676 nan 8.230 nan 0.000 0.402 48 G N 1.412 110.211 108.800 -0.002 0.000 2.134 48 G HA2 0.139 4.099 3.960 0.000 0.000 0.253 48 G HA3 0.139 4.099 3.960 0.000 0.000 0.253 48 G C 0.227 175.126 174.900 -0.002 0.000 0.960 48 G CA -0.034 45.064 45.100 -0.002 0.000 0.922 48 G HN 0.551 nan 8.290 nan 0.000 0.394 49 I N 1.379 121.947 120.570 -0.003 0.000 3.466 49 I HA -0.080 4.090 4.170 0.000 0.000 0.272 49 I C 0.893 177.009 176.117 -0.002 0.000 1.305 49 I CA -0.075 61.223 61.300 -0.003 0.000 1.307 49 I CB 0.307 38.305 38.000 -0.004 0.000 1.365 49 I HN 0.604 nan 8.210 nan 0.000 0.629 50 D N 3.364 123.763 120.400 -0.001 0.000 2.518 50 D HA 0.003 4.643 4.640 0.000 0.000 0.270 50 D C -2.389 173.911 176.300 -0.001 0.000 1.338 50 D CA -0.978 53.022 54.000 -0.000 0.000 0.983 50 D CB -0.489 40.311 40.800 -0.000 0.000 1.126 50 D HN 0.120 nan 8.370 nan 0.000 0.543 51 P HA 0.082 nan 4.420 nan 0.000 0.269 51 P C 0.598 177.898 177.300 -0.000 0.000 1.252 51 P CA -0.299 62.800 63.100 -0.000 0.000 0.780 51 P CB 0.557 32.257 31.700 0.000 0.000 0.829 52 R N 1.593 122.093 120.500 -0.000 0.000 1.215 52 R HA -0.282 4.058 4.340 0.000 0.000 0.022 52 R C -0.064 176.236 176.300 -0.000 0.000 0.960 52 R CA 1.673 57.773 56.100 -0.000 0.000 1.900 52 R CB -1.131 29.169 30.300 -0.000 0.000 0.218 52 R HN 0.473 nan 8.270 nan 0.000 0.703 53 R N 0.243 120.743 120.500 0.000 0.000 2.549 53 R HA 0.398 4.738 4.340 0.000 0.000 0.291 53 R C -0.879 175.421 176.300 0.000 0.000 1.164 53 R CA 0.343 56.443 56.100 0.000 0.000 0.973 53 R CB 2.236 32.536 30.300 0.000 0.000 1.210 53 R HN 0.642 nan 8.270 nan 0.000 0.422 54 S N 1.254 116.955 115.700 0.001 0.000 4.044 54 S HA -0.150 4.320 4.470 0.000 0.000 0.637 54 S C -0.686 173.915 174.600 0.001 0.000 1.583 54 S CA 0.195 58.396 58.200 0.001 0.000 1.820 54 S CB -0.866 62.334 63.200 0.001 0.000 0.329 54 S HN 0.848 nan 8.310 nan 0.000 1.700 55 D N 0.024 120.425 120.400 0.002 0.000 4.461 55 D HA 0.408 5.048 4.640 0.000 0.000 0.353 55 D C -0.699 175.603 176.300 0.003 0.000 1.668 55 D CA 0.263 54.264 54.000 0.002 0.000 0.985 55 D CB -0.638 40.163 40.800 0.002 0.000 1.496 55 D HN 1.060 nan 8.370 nan 0.000 0.647 56 Q N 0.256 120.058 119.800 0.003 0.000 2.207 56 Q HA 0.628 4.968 4.340 0.000 0.000 0.237 56 Q C -0.421 175.582 176.000 0.004 0.000 0.998 56 Q CA -0.706 55.099 55.803 0.004 0.000 0.951 56 Q CB 0.929 29.670 28.738 0.005 0.000 1.213 56 Q HN 0.500 nan 8.270 nan 0.000 0.499 57 N N 0.076 118.779 118.700 0.005 0.000 3.049 57 N HA 0.131 4.871 4.740 0.000 0.000 0.241 57 N C -1.107 174.406 175.510 0.004 0.000 1.323 57 N CA -0.123 52.929 53.050 0.005 0.000 0.824 57 N CB 1.274 39.764 38.487 0.004 0.000 1.557 57 N HN 0.682 nan 8.380 nan 0.000 0.612 58 V N 1.665 121.582 119.914 0.005 0.000 3.287 58 V HA 0.462 4.582 4.120 0.000 0.000 0.306 58 V C 0.583 176.679 176.094 0.003 0.000 1.103 58 V CA -0.274 62.029 62.300 0.004 0.000 1.159 58 V CB 0.214 32.040 31.823 0.005 0.000 1.036 58 V HN 0.436 nan 8.190 nan 0.000 0.487 59 R N 2.136 122.637 120.500 0.002 0.000 2.441 59 R HA 0.423 4.763 4.340 0.000 0.000 0.284 59 R C 0.511 176.812 176.300 0.001 0.000 1.070 59 R CA 0.039 56.140 56.100 0.001 0.000 1.047 59 R CB 0.240 30.541 30.300 0.000 0.000 1.016 59 R HN 1.085 nan 8.270 nan 0.000 0.477 60 G N 1.256 110.056 108.800 0.001 0.000 2.621 60 G HA2 0.302 4.262 3.960 0.000 0.000 0.306 60 G HA3 0.302 4.262 3.960 0.000 0.000 0.306 60 G C -0.044 174.857 174.900 0.001 0.000 0.893 60 G CA 0.239 45.340 45.100 0.001 0.000 1.486 60 G HN 0.845 nan 8.290 nan 0.000 0.477 61 T N -2.117 112.436 114.554 -0.000 0.000 4.515 61 T HA -0.218 4.132 4.350 0.000 0.000 0.335 61 T C 0.150 174.849 174.700 -0.002 0.000 0.771 61 T CA -0.296 61.804 62.100 -0.001 0.000 2.021 61 T CB -2.514 66.354 68.868 -0.000 0.000 1.902 61 T HN 0.858 nan 8.240 nan 0.000 0.999 62 V N 1.705 121.617 119.914 -0.003 0.000 3.178 62 V HA 0.173 4.293 4.120 0.000 0.000 0.306 62 V C 2.084 178.175 176.094 -0.004 0.000 1.107 62 V CA 0.796 63.094 62.300 -0.003 0.000 1.195 62 V CB 0.986 32.807 31.823 -0.003 0.000 0.993 62 V HN 0.828 nan 8.190 nan 0.000 0.493 63 S N 2.237 117.934 115.700 -0.006 0.000 2.338 63 S HA 0.030 4.500 4.470 0.000 0.000 0.218 63 S C 0.676 175.271 174.600 -0.008 0.000 1.032 63 S CA 0.384 58.579 58.200 -0.009 0.000 0.999 63 S CB -0.256 62.936 63.200 -0.013 0.000 0.905 63 S HN 0.581 nan 8.310 nan 0.000 0.439 64 L N 1.720 122.939 121.223 -0.007 0.000 3.092 64 L HA -0.066 4.274 4.340 0.000 0.000 0.617 64 L C -2.404 174.462 176.870 -0.008 0.000 1.006 64 L CA 0.055 54.896 54.840 0.001 0.000 1.302 64 L CB -0.830 41.235 42.059 0.010 0.000 1.573 64 L HN 0.205 nan 8.230 nan 0.000 0.771 65 P HA -0.038 nan 4.420 nan 0.000 0.248 65 P C 0.528 177.637 177.300 -0.318 0.000 1.553 65 P CA 0.827 63.836 63.100 -0.151 0.000 0.901 65 P CB -0.004 31.598 31.700 -0.164 0.000 1.816 66 H N -2.110 116.954 119.070 -0.009 0.000 3.254 66 H HA 0.037 4.593 4.556 -0.000 0.000 0.229 66 H C 1.726 177.044 175.328 -0.016 0.000 1.077 66 H CA 0.620 56.661 56.048 -0.011 0.000 1.059 66 H CB 0.045 29.798 29.762 -0.014 0.000 1.365 66 H HN 0.266 nan 8.280 nan 0.000 0.764 67 G N 2.590 111.438 108.800 0.080 0.000 3.815 67 G HA2 -0.418 3.542 3.960 0.000 0.000 0.371 67 G HA3 -0.418 3.542 3.960 0.000 0.000 0.371 67 G C 0.839 175.754 174.900 0.025 0.000 1.813 67 G CA 1.623 46.746 45.100 0.038 0.000 1.893 67 G HN 0.500 nan 8.290 nan 0.000 0.863 68 L N -0.691 120.549 121.223 0.027 0.000 4.406 68 L HA -0.157 4.183 4.340 0.000 0.000 0.406 68 L C 1.556 178.421 176.870 -0.009 0.000 1.133 68 L CA 0.511 55.350 54.840 -0.000 0.000 0.974 68 L CB -1.790 40.247 42.059 -0.038 0.000 2.152 68 L HN 2.287 nan 8.230 nan 0.000 0.736 69 G N 0.946 109.745 108.800 -0.002 0.000 2.447 69 G HA2 -0.320 3.640 3.960 0.000 0.000 0.293 69 G HA3 -0.320 3.640 3.960 0.000 0.000 0.293 69 G C 0.833 175.724 174.900 -0.016 0.000 0.894 69 G CA 0.894 45.989 45.100 -0.007 0.000 1.066 69 G HN 0.359 nan 8.290 nan 0.000 0.503 70 K N -0.563 119.825 120.400 -0.020 0.000 2.229 70 K HA 0.037 4.357 4.320 0.000 0.000 0.250 70 K C 0.971 177.559 176.600 -0.020 0.000 1.016 70 K CA -0.317 55.954 56.287 -0.026 0.000 0.866 70 K CB 0.191 32.673 32.500 -0.030 0.000 1.028 70 K HN 0.432 nan 8.250 nan 0.000 0.514 71 Q N 1.439 121.228 119.800 -0.019 0.000 2.371 71 Q HA 0.029 4.369 4.340 0.000 0.000 0.254 71 Q C -1.101 174.895 176.000 -0.007 0.000 1.264 71 Q CA 0.326 56.120 55.803 -0.014 0.000 0.904 71 Q CB -0.696 28.037 28.738 -0.008 0.000 1.507 71 Q HN 0.275 nan 8.270 nan 0.000 0.495 72 V N 6.460 126.369 119.914 -0.008 0.000 2.322 72 V HA 0.243 4.363 4.120 0.000 0.000 0.258 72 V C 0.537 176.638 176.094 0.012 0.000 1.074 72 V CA -0.481 61.819 62.300 -0.000 0.000 0.909 72 V CB 0.440 32.261 31.823 -0.003 0.000 1.090 72 V HN 0.538 nan 8.190 nan 0.000 0.486 73 R N 3.220 123.732 120.500 0.021 0.000 4.609 73 R HA 0.180 4.520 4.340 0.000 0.000 0.235 73 R C -0.151 176.170 176.300 0.036 0.000 1.836 73 R CA -0.250 55.874 56.100 0.040 0.000 1.564 73 R CB 0.244 30.568 30.300 0.041 0.000 1.382 73 R HN 0.490 nan 8.270 nan 0.000 0.776 74 V N 2.579 122.512 119.914 0.031 0.000 2.382 74 V HA -0.052 4.068 4.120 0.000 0.000 0.250 74 V C 1.298 177.411 176.094 0.033 0.000 1.069 74 V CA 0.162 62.478 62.300 0.026 0.000 1.130 74 V CB -0.092 31.743 31.823 0.020 0.000 1.165 74 V HN 0.426 nan 8.190 nan 0.000 0.483 75 L N 5.755 126.996 121.223 0.029 0.000 2.400 75 L HA 0.270 4.610 4.340 0.000 0.000 0.262 75 L C 1.306 178.189 176.870 0.021 0.000 1.309 75 L CA -0.441 54.415 54.840 0.027 0.000 1.186 75 L CB -0.053 42.018 42.059 0.019 0.000 1.375 75 L HN 0.711 nan 8.230 nan 0.000 0.433 76 A N 4.338 127.173 122.820 0.024 0.000 2.517 76 A HA -0.093 4.227 4.320 0.000 0.000 0.284 76 A C 1.371 178.963 177.584 0.014 0.000 1.195 76 A CA -0.015 52.033 52.037 0.018 0.000 0.873 76 A CB -0.314 18.699 19.000 0.021 0.000 1.055 76 A HN 0.722 nan 8.150 nan 0.000 0.538 77 I N 2.027 122.603 120.570 0.010 0.000 3.233 77 I HA -0.137 4.032 4.170 0.000 0.000 0.287 77 I C 1.621 177.741 176.117 0.006 0.000 1.329 77 I CA 0.834 62.138 61.300 0.006 0.000 1.385 77 I CB -1.788 36.215 38.000 0.005 0.000 1.053 77 I HN 0.707 nan 8.210 nan 0.000 0.525 78 A N 1.179 124.003 122.820 0.008 0.000 2.603 78 A HA -0.148 4.172 4.320 0.000 0.000 0.235 78 A C 1.000 178.587 177.584 0.004 0.000 1.035 78 A CA 0.165 52.206 52.037 0.007 0.000 0.755 78 A CB -0.229 18.777 19.000 0.009 0.000 0.954 78 A HN 0.448 nan 8.150 nan 0.000 0.511 79 K N 2.289 122.691 120.400 0.003 0.000 2.597 79 K HA 0.159 4.479 4.320 0.000 0.000 0.228 79 K C 1.225 177.825 176.600 0.001 0.000 1.138 79 K CA 0.735 57.023 56.287 0.002 0.000 1.185 79 K CB -0.949 31.552 32.500 0.002 0.000 1.195 79 K HN 1.357 nan 8.250 nan 0.000 0.237 80 G N 1.404 110.205 108.800 0.001 0.000 2.296 80 G HA2 -0.318 3.642 3.960 0.000 0.000 0.282 80 G HA3 -0.318 3.642 3.960 0.000 0.000 0.282 80 G C 0.392 175.292 174.900 0.001 0.000 1.014 80 G CA 0.962 46.061 45.100 -0.001 0.000 0.812 80 G HN 0.670 nan 8.290 nan 0.000 0.508 81 E N -1.320 118.882 120.200 0.004 0.000 2.717 81 E HA 0.082 4.432 4.350 0.000 0.000 0.204 81 E C 1.057 177.662 176.600 0.010 0.000 0.911 81 E CA -0.265 56.138 56.400 0.006 0.000 1.370 81 E CB 0.324 30.027 29.700 0.005 0.000 1.315 81 E HN 0.359 nan 8.360 nan 0.000 0.643 82 K N 1.898 122.305 120.400 0.010 0.000 3.000 82 K HA 0.147 4.467 4.320 0.000 0.000 0.265 82 K C 0.226 176.838 176.600 0.019 0.000 1.260 82 K CA 0.070 56.365 56.287 0.014 0.000 1.209 82 K CB 0.224 32.731 32.500 0.012 0.000 1.484 82 K HN 0.101 nan 8.250 nan 0.000 0.283 83 I N -0.089 120.494 120.570 0.022 0.000 4.082 83 I HA 0.022 4.192 4.170 0.000 0.000 0.337 83 I C 1.091 177.235 176.117 0.046 0.000 1.352 83 I CA 0.461 61.780 61.300 0.031 0.000 1.097 83 I CB -0.026 37.985 38.000 0.019 0.000 1.048 83 I HN 0.186 nan 8.210 nan 0.000 0.393 84 K N 0.768 121.190 120.400 0.037 0.000 2.348 84 K HA 0.086 4.406 4.320 0.000 0.000 0.194 84 K C 1.517 178.139 176.600 0.037 0.000 1.052 84 K CA 0.233 56.545 56.287 0.042 0.000 1.004 84 K CB 0.806 33.325 32.500 0.031 0.000 0.873 84 K HN 0.162 nan 8.250 nan 0.000 0.523 85 E N 0.591 120.808 120.200 0.029 0.000 2.476 85 E HA 0.110 4.460 4.350 0.000 0.000 0.199 85 E C 0.539 177.151 176.600 0.021 0.000 1.021 85 E CA -0.095 56.318 56.400 0.021 0.000 0.907 85 E CB 0.502 30.211 29.700 0.015 0.000 0.974 85 E HN 0.181 nan 8.360 nan 0.000 0.489 86 A N 0.855 123.694 122.820 0.031 0.000 2.412 86 A HA 0.113 4.433 4.320 0.000 0.000 0.253 86 A C 0.858 178.465 177.584 0.038 0.000 1.334 86 A CA -0.086 51.970 52.037 0.031 0.000 0.929 86 A CB -0.097 18.924 19.000 0.036 0.000 0.983 86 A HN 0.252 nan 8.150 nan 0.000 0.508 87 E N -0.658 119.558 120.200 0.027 0.000 2.538 87 E HA 0.044 4.394 4.350 0.000 0.000 0.188 87 E C 0.426 177.006 176.600 -0.033 0.000 1.014 87 E CA 0.044 56.446 56.400 0.003 0.000 1.140 87 E CB 0.157 29.873 29.700 0.026 0.000 1.262 87 E HN 0.584 nan 8.360 nan 0.000 0.488 88 E N 0.311 120.498 120.200 -0.022 0.000 2.423 88 E HA 0.280 4.630 4.350 0.000 0.000 0.198 88 E C -0.275 176.317 176.600 -0.014 0.000 1.038 88 E CA -0.172 56.212 56.400 -0.027 0.000 1.011 88 E CB 1.099 30.784 29.700 -0.024 0.000 1.118 88 E HN 0.121 nan 8.360 nan 0.000 0.451 89 A N 0.222 123.037 122.820 -0.009 0.000 2.568 89 A HA 0.522 4.842 4.320 0.000 0.000 0.287 89 A C 0.880 178.462 177.584 -0.003 0.000 0.967 89 A CA 0.051 52.086 52.037 -0.004 0.000 1.004 89 A CB 0.416 19.417 19.000 0.001 0.000 1.233 89 A HN 0.227 nan 8.150 nan 0.000 0.513 90 G N -2.064 106.733 108.800 -0.006 0.000 2.363 90 G HA2 0.504 4.464 3.960 0.000 0.000 0.213 90 G HA3 0.504 4.464 3.960 0.000 0.000 0.213 90 G C 0.170 175.067 174.900 -0.004 0.000 1.028 90 G CA 0.863 45.960 45.100 -0.004 0.000 0.822 90 G HN 1.897 nan 8.290 nan 0.000 0.536 91 A N -0.216 122.597 122.820 -0.012 0.000 5.534 91 A HA 0.711 5.031 4.320 0.000 0.000 0.112 91 A C 0.297 177.856 177.584 -0.041 0.000 1.126 91 A CA 1.104 53.133 52.037 -0.013 0.000 1.849 91 A CB -0.410 18.594 19.000 0.007 0.000 2.644 91 A HN 0.924 nan 8.150 nan 0.000 1.204 92 D N -2.976 117.396 120.400 -0.046 0.000 1.689 92 D HA 0.145 4.785 4.640 0.000 0.000 0.643 92 D C -0.234 175.975 176.300 -0.151 0.000 0.804 92 D CA 0.407 54.314 54.000 -0.155 0.000 1.125 92 D CB 0.650 41.308 40.800 -0.237 0.000 1.506 92 D HN 0.520 nan 8.370 nan 0.000 0.499 93 Y N 0.848 121.149 120.300 0.002 0.000 2.504 93 Y HA 0.517 5.067 4.550 -0.000 0.000 0.344 93 Y C -0.281 175.619 175.900 0.001 0.000 1.023 93 Y CA -1.191 56.910 58.100 0.002 0.000 1.020 93 Y CB 2.921 41.382 38.460 0.002 0.000 1.282 93 Y HN 0.020 nan 8.280 nan 0.000 0.454 94 V N -0.610 119.410 119.914 0.176 0.000 3.181 94 V HA 1.072 5.192 4.120 0.000 0.000 0.307 94 V C -0.736 175.370 176.094 0.019 0.000 1.310 94 V CA -0.528 61.817 62.300 0.075 0.000 1.067 94 V CB 1.518 33.378 31.823 0.063 0.000 1.081 94 V HN 0.875 nan 8.190 nan 0.000 0.453 95 G N -1.678 107.128 108.800 0.009 0.000 2.788 95 G HA2 0.849 4.809 3.960 0.000 0.000 0.293 95 G HA3 0.849 4.809 3.960 0.000 0.000 0.293 95 G C -0.481 174.418 174.900 -0.002 0.000 1.392 95 G CA -0.200 44.895 45.100 -0.009 0.000 0.810 95 G HN 1.490 nan 8.290 nan 0.000 0.508 96 G N -1.565 107.230 108.800 -0.007 0.000 3.107 96 G HA2 0.509 4.469 3.960 0.000 0.000 0.232 96 G HA3 0.509 4.469 3.960 0.000 0.000 0.232 96 G C 0.079 174.976 174.900 -0.004 0.000 1.339 96 G CA -0.392 44.706 45.100 -0.004 0.000 1.033 96 G HN 0.506 nan 8.290 nan 0.000 0.567 97 E N -0.142 120.056 120.200 -0.003 0.000 2.461 97 E HA -0.001 4.349 4.350 0.000 0.000 0.196 97 E C 1.089 177.687 176.600 -0.005 0.000 1.129 97 E CA 0.357 56.755 56.400 -0.003 0.000 0.902 97 E CB 0.220 29.919 29.700 -0.002 0.000 0.963 97 E HN 0.551 nan 8.360 nan 0.000 0.503 98 E N -0.024 120.172 120.200 -0.007 0.000 2.340 98 E HA 0.058 4.408 4.350 0.000 0.000 0.198 98 E C 1.633 178.227 176.600 -0.011 0.000 0.961 98 E CA 0.061 56.456 56.400 -0.009 0.000 0.905 98 E CB 0.313 30.005 29.700 -0.012 0.000 0.884 98 E HN 0.251 nan 8.360 nan 0.000 0.491 99 I N 1.531 122.094 120.570 -0.011 0.000 3.176 99 I HA -0.150 4.020 4.170 0.000 0.000 0.275 99 I C 1.633 177.745 176.117 -0.008 0.000 1.298 99 I CA 0.393 61.685 61.300 -0.012 0.000 1.445 99 I CB -0.094 37.899 38.000 -0.012 0.000 1.075 99 I HN 0.162 nan 8.210 nan 0.000 0.482 100 I N 0.330 120.897 120.570 -0.006 0.000 2.406 100 I HA -0.154 4.016 4.170 0.000 0.000 0.249 100 I C 2.040 178.155 176.117 -0.005 0.000 1.122 100 I CA 1.569 62.866 61.300 -0.004 0.000 1.431 100 I CB -0.713 37.285 38.000 -0.003 0.000 1.087 100 I HN 0.371 nan 8.210 nan 0.000 0.424 101 Q N -0.033 119.764 119.800 -0.005 0.000 2.288 101 Q HA 0.092 4.432 4.340 0.000 0.000 0.256 101 Q C 2.193 178.189 176.000 -0.007 0.000 0.835 101 Q CA 0.567 56.367 55.803 -0.005 0.000 0.958 101 Q CB 0.382 29.117 28.738 -0.005 0.000 1.125 101 Q HN 0.451 nan 8.270 nan 0.000 0.513 102 K N 0.341 120.736 120.400 -0.008 0.000 2.244 102 K HA 0.248 4.568 4.320 0.000 0.000 0.200 102 K C 1.611 178.203 176.600 -0.012 0.000 1.052 102 K CA 1.011 57.292 56.287 -0.010 0.000 0.980 102 K CB -0.617 31.876 32.500 -0.012 0.000 0.838 102 K HN 0.203 nan 8.250 nan 0.000 0.481 103 I N -0.351 120.211 120.570 -0.013 0.000 3.956 103 I HA 0.675 4.845 4.170 0.000 0.000 0.333 103 I C 1.470 177.581 176.117 -0.011 0.000 1.302 103 I CA 0.772 62.063 61.300 -0.015 0.000 1.122 103 I CB -0.161 37.827 38.000 -0.019 0.000 1.013 103 I HN 0.492 nan 8.210 nan 0.000 0.405 104 L N -0.661 120.557 121.223 -0.008 0.000 2.892 104 L HA 0.794 5.134 4.340 0.000 0.000 0.251 104 L C 0.338 177.205 176.870 -0.005 0.000 1.339 104 L CA 0.736 55.572 54.840 -0.006 0.000 0.900 104 L CB -0.874 41.182 42.059 -0.004 0.000 1.246 104 L HN 0.639 nan 8.230 nan 0.000 0.524 105 D N -1.300 119.097 120.400 -0.005 0.000 2.460 105 D HA 0.541 5.181 4.640 0.000 0.000 0.263 105 D C 0.732 177.029 176.300 -0.004 0.000 1.209 105 D CA 0.903 54.900 54.000 -0.005 0.000 0.818 105 D CB 0.901 41.697 40.800 -0.005 0.000 1.239 105 D HN 1.409 nan 8.370 nan 0.000 0.530 106 G N -2.254 106.543 108.800 -0.005 0.000 2.608 106 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 106 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 106 G C -0.639 174.258 174.900 -0.004 0.000 1.425 106 G CA 0.162 45.259 45.100 -0.004 0.000 0.787 106 G HN 0.970 nan 8.290 nan 0.000 0.484 107 W N -0.975 120.323 121.300 -0.004 0.000 2.160 107 W HA 0.682 5.342 4.660 0.000 0.000 0.464 107 W C 0.396 176.912 176.519 -0.005 0.000 0.914 107 W CA 0.097 57.440 57.345 -0.003 0.000 1.742 107 W CB -0.889 28.570 29.460 -0.002 0.000 1.780 107 W HN 1.812 nan 8.180 nan 0.000 0.307 108 M N 2.228 121.824 119.600 -0.006 0.000 2.482 108 M HA 0.598 5.078 4.480 0.000 0.000 0.196 108 M C -0.190 176.103 176.300 -0.013 0.000 0.921 108 M CA 0.182 55.477 55.300 -0.009 0.000 0.774 108 M CB 0.552 33.145 32.600 -0.011 0.000 2.510 108 M HN 2.679 nan 8.290 nan 0.000 0.414 109 D N -0.634 119.758 120.400 -0.014 0.000 4.520 109 D HA 0.616 5.256 4.640 0.000 0.000 0.245 109 D C -0.086 176.207 176.300 -0.012 0.000 1.068 109 D CA 1.149 55.138 54.000 -0.018 0.000 1.211 109 D CB -2.220 38.562 40.800 -0.030 0.000 0.818 109 D HN 2.805 nan 8.370 nan 0.000 0.392 120 M N 0.383 119.991 119.600 0.014 0.000 2.180 120 M HA 0.986 5.466 4.480 0.000 0.000 0.350 120 M C 0.363 176.670 176.300 0.011 0.000 1.125 120 M CA -0.045 55.262 55.300 0.011 0.000 1.031 120 M CB 0.233 32.839 32.600 0.010 0.000 1.623 120 M HN 2.834 nan 8.290 nan 0.000 0.451 121 G N 0.982 109.787 108.800 0.008 0.000 2.325 121 G HA2 0.905 4.865 3.960 0.000 0.000 0.297 121 G HA3 0.905 4.865 3.960 0.000 0.000 0.297 121 G C -1.087 173.816 174.900 0.006 0.000 1.448 121 G CA 0.168 45.273 45.100 0.008 0.000 0.838 121 G HN 2.662 nan 8.290 nan 0.000 0.579 122 A N -1.721 121.102 122.820 0.005 0.000 2.566 122 A HA 1.045 5.365 4.320 0.000 0.000 0.290 122 A C -0.720 176.866 177.584 0.004 0.000 1.071 122 A CA 0.180 52.219 52.037 0.004 0.000 0.658 122 A CB 0.719 19.721 19.000 0.003 0.000 1.285 122 A HN 2.469 nan 8.150 nan 0.000 0.427 123 V N 0.398 120.314 119.914 0.003 0.000 2.472 123 V HA 0.774 4.894 4.120 0.000 0.000 0.290 123 V C 0.740 176.836 176.094 0.002 0.000 1.037 123 V CA 0.175 62.477 62.300 0.003 0.000 0.908 123 V CB 1.248 33.072 31.823 0.002 0.000 0.985 123 V HN 1.631 nan 8.190 nan 0.000 0.454 124 G N 1.460 110.261 108.800 0.002 0.000 2.641 124 G HA2 0.726 4.686 3.960 0.000 0.000 0.239 124 G HA3 0.726 4.686 3.960 0.000 0.000 0.239 124 G C 0.803 175.704 174.900 0.002 0.000 1.402 124 G CA 0.695 45.796 45.100 0.002 0.000 1.046 124 G HN 2.488 nan 8.290 nan 0.000 0.565 125 S N -3.012 112.689 115.700 0.002 0.000 1.354 125 S HA 0.229 4.699 4.470 0.000 0.000 0.249 125 S C 1.554 176.155 174.600 0.001 0.000 0.660 125 S CA 2.679 60.880 58.200 0.001 0.000 1.119 125 S CB -1.722 61.479 63.200 0.001 0.000 1.225 125 S HN 2.393 nan 8.310 nan 0.000 0.496 126 K N -2.332 118.069 120.400 0.001 0.000 1.774 126 K HA 0.730 5.050 4.320 0.000 0.000 0.095 126 K C 1.222 177.823 176.600 0.001 0.000 1.841 126 K CA 1.147 57.434 56.287 0.001 0.000 0.754 126 K CB -2.344 30.156 32.500 0.001 0.000 2.891 126 K HN 2.291 nan 8.250 nan 0.000 0.567 127 L N 1.308 122.531 121.223 0.001 0.000 2.559 127 L HA 0.661 5.001 4.340 0.000 0.000 0.274 127 L C 1.519 178.390 176.870 0.001 0.000 1.205 127 L CA 0.505 55.346 54.840 0.001 0.000 0.907 127 L CB -0.372 41.688 42.059 0.001 0.000 1.153 127 L HN 1.097 nan 8.230 nan 0.000 0.490 128 G N 2.034 110.835 108.800 0.001 0.000 3.325 128 G HA2 0.344 4.304 3.960 0.000 0.000 0.242 128 G HA3 0.344 4.304 3.960 0.000 0.000 0.242 128 G C 1.176 176.076 174.900 0.001 0.000 1.120 128 G CA 0.565 45.665 45.100 0.001 0.000 1.778 128 G HN 1.579 nan 8.290 nan 0.000 0.610 129 R N -0.511 119.990 120.500 0.001 0.000 2.357 129 R HA 0.210 4.550 4.340 0.000 0.000 0.202 129 R C 2.204 178.505 176.300 0.001 0.000 1.047 129 R CA 1.134 57.235 56.100 0.001 0.000 1.034 129 R CB -1.335 28.965 30.300 0.001 0.000 0.875 129 R HN 0.963 nan 8.270 nan 0.000 0.473 130 I N -0.895 119.675 120.570 0.001 0.000 3.369 130 I HA 0.500 4.670 4.170 0.000 0.000 0.288 130 I C 1.939 178.056 176.117 0.001 0.000 1.321 130 I CA 1.456 62.756 61.300 0.001 0.000 1.358 130 I CB -1.287 36.713 38.000 0.001 0.000 1.038 130 I HN 0.617 nan 8.210 nan 0.000 0.516 131 L N -0.258 120.965 121.223 0.000 0.000 3.073 131 L HA 0.852 5.192 4.340 0.000 0.000 0.242 131 L C 1.275 178.145 176.870 -0.000 0.000 1.317 131 L CA 0.619 55.459 54.840 0.000 0.000 1.081 131 L CB -0.830 41.229 42.059 -0.000 0.000 1.456 131 L HN 0.675 nan 8.230 nan 0.000 0.525 132 G N -2.012 106.788 108.800 0.000 0.000 2.445 132 G HA2 0.424 4.384 3.960 0.000 0.000 0.204 132 G HA3 0.424 4.384 3.960 0.000 0.000 0.204 132 G C -0.515 174.385 174.900 0.001 0.000 1.542 132 G CA 1.212 46.312 45.100 0.000 0.000 0.584 132 G HN 0.621 nan 8.290 nan 0.000 1.127 133 P HA 0.693 nan 4.420 nan 0.000 0.346 133 P C -0.129 177.172 177.300 0.002 0.000 1.623 133 P CA 0.968 64.069 63.100 0.002 0.000 1.506 133 P CB 0.242 31.944 31.700 0.003 0.000 1.701 134 R N 0.122 120.623 120.500 0.002 0.000 2.937 134 R HA 0.744 5.084 4.340 0.000 0.000 0.264 134 R C 0.841 177.142 176.300 0.001 0.000 1.334 134 R CA 0.607 56.708 56.100 0.002 0.000 1.516 134 R CB -0.169 30.132 30.300 0.001 0.000 1.187 134 R HN 0.719 nan 8.270 nan 0.000 0.609 135 G N -0.828 107.973 108.800 0.002 0.000 2.033 135 G HA2 0.443 4.403 3.960 0.000 0.000 0.088 135 G HA3 0.443 4.403 3.960 0.000 0.000 0.088 135 G C 0.717 175.618 174.900 0.002 0.000 0.790 135 G CA 0.268 45.369 45.100 0.002 0.000 1.131 135 G HN 1.411 nan 8.290 nan 0.000 0.361 140 P HA 0.865 nan 4.420 nan 0.000 0.535 140 P C -1.299 176.004 177.300 0.005 0.000 0.579 140 P CA 2.732 65.835 63.100 0.005 0.000 2.509 140 P CB -0.697 31.006 31.700 0.005 0.000 1.141 141 K N -1.472 118.931 120.400 0.005 0.000 2.609 141 K HA 0.864 5.184 4.320 0.000 0.000 0.261 141 K C -0.917 175.686 176.600 0.005 0.000 0.945 141 K CA 0.627 56.917 56.287 0.005 0.000 0.898 141 K CB 0.897 33.400 32.500 0.005 0.000 1.349 141 K HN 1.953 nan 8.250 nan 0.000 0.420 142 A N 0.987 123.810 122.820 0.004 0.000 2.642 142 A HA 0.611 4.931 4.320 0.000 0.000 0.261 142 A C 0.758 178.344 177.584 0.003 0.000 1.335 142 A CA 0.603 52.643 52.037 0.004 0.000 1.073 142 A CB -0.011 18.991 19.000 0.004 0.000 1.369 142 A HN 1.913 nan 8.150 nan 0.000 0.706 143 G N -0.181 108.622 108.800 0.003 0.000 2.645 143 G HA2 0.531 4.491 3.960 0.000 0.000 0.207 143 G HA3 0.531 4.491 3.960 0.000 0.000 0.207 143 G C 0.812 175.714 174.900 0.003 0.000 1.145 143 G CA 1.719 46.821 45.100 0.003 0.000 0.831 143 G HN 1.280 nan 8.290 nan 0.000 0.563 144 T N -1.691 112.865 114.554 0.003 0.000 2.538 144 T HA 0.843 5.193 4.350 0.000 0.000 0.216 144 T C -0.012 174.690 174.700 0.003 0.000 0.763 144 T CA 0.612 62.714 62.100 0.003 0.000 1.313 144 T CB 0.154 69.024 68.868 0.002 0.000 1.592 144 T HN 1.218 nan 8.240 nan 0.000 0.466 145 V N -1.424 118.492 119.914 0.003 0.000 3.076 145 V HA 0.905 5.025 4.120 0.000 0.000 0.311 145 V C 0.078 176.174 176.094 0.004 0.000 1.461 145 V CA -0.455 61.847 62.300 0.004 0.000 1.029 145 V CB 1.402 33.227 31.823 0.003 0.000 1.061 145 V HN 1.508 nan 8.190 nan 0.000 0.474 146 G N -1.888 106.914 108.800 0.004 0.000 2.498 146 G HA2 0.927 4.887 3.960 0.000 0.000 0.312 146 G HA3 0.927 4.887 3.960 0.000 0.000 0.312 146 G C -1.041 173.862 174.900 0.004 0.000 1.230 146 G CA 0.032 45.135 45.100 0.004 0.000 0.968 146 G HN 2.080 nan 8.290 nan 0.000 0.481 147 F N -1.443 118.509 119.950 0.003 0.000 2.482 147 F HA 0.746 5.273 4.527 0.000 0.000 0.331 147 F C 0.692 176.493 175.800 0.003 0.000 1.115 147 F CA -0.157 57.845 58.000 0.003 0.000 0.955 147 F CB 0.911 39.912 39.000 0.002 0.000 1.136 147 F HN 1.846 nan 8.300 nan 0.000 0.452 148 N N -0.136 118.566 118.700 0.003 0.000 4.951 148 N HA 0.314 5.054 4.740 0.000 0.000 0.283 148 N C 0.834 176.346 175.510 0.004 0.000 0.993 148 N CA 0.352 53.404 53.050 0.003 0.000 0.917 148 N CB -2.253 36.236 38.487 0.004 0.000 1.663 148 N HN 2.425 nan 8.380 nan 0.000 0.697 149 I N -0.608 119.965 120.570 0.004 0.000 2.597 149 I HA 0.223 4.393 4.170 0.000 0.000 0.262 149 I C 2.630 178.749 176.117 0.004 0.000 1.194 149 I CA 2.599 63.901 61.300 0.004 0.000 1.437 149 I CB -0.927 37.075 38.000 0.003 0.000 1.096 149 I HN 1.425 nan 8.210 nan 0.000 0.451 150 G N -0.846 107.957 108.800 0.004 0.000 3.155 150 G HA2 0.461 4.421 3.960 0.000 0.000 0.213 150 G HA3 0.461 4.421 3.960 0.000 0.000 0.213 150 G C 0.487 175.390 174.900 0.005 0.000 1.196 150 G CA 1.956 47.058 45.100 0.004 0.000 0.846 150 G HN 1.411 nan 8.290 nan 0.000 0.516 151 E N -2.822 117.381 120.200 0.006 0.000 0.653 151 E HA 0.508 4.858 4.350 0.000 0.000 0.130 151 E C 0.331 176.936 176.600 0.008 0.000 2.497 151 E CA 0.269 56.674 56.400 0.007 0.000 1.479 151 E CB -0.488 29.216 29.700 0.007 0.000 0.571 151 E HN 1.415 nan 8.360 nan 0.000 0.895 152 I N -0.507 120.069 120.570 0.009 0.000 3.337 152 I HA 0.814 4.984 4.170 0.000 0.000 0.321 152 I C 0.928 177.050 176.117 0.010 0.000 1.413 152 I CA 1.026 62.333 61.300 0.011 0.000 0.881 152 I CB -0.682 37.327 38.000 0.015 0.000 1.976 152 I HN 2.320 nan 8.210 nan 0.000 0.715 153 I N -1.443 119.132 120.570 0.007 0.000 3.134 153 I HA 1.014 5.184 4.170 0.000 0.000 0.206 153 I C 0.254 176.373 176.117 0.004 0.000 0.520 153 I CA 0.553 61.856 61.300 0.005 0.000 2.828 153 I CB 0.230 38.233 38.000 0.005 0.000 1.338 153 I HN 1.998 nan 8.210 nan 0.000 0.479 154 R N -0.511 119.991 120.500 0.003 0.000 3.012 154 R HA 0.762 5.102 4.340 0.000 0.000 0.287 154 R C -0.212 176.090 176.300 0.002 0.000 0.990 154 R CA 1.087 57.189 56.100 0.002 0.000 0.839 154 R CB -0.553 29.748 30.300 0.002 0.000 1.317 154 R HN 2.559 nan 8.270 nan 0.000 0.518 155 E N -0.128 120.073 120.200 0.002 0.000 2.351 155 E HA 0.629 4.979 4.350 0.000 0.000 0.236 155 E C 0.823 177.423 176.600 0.001 0.000 1.341 155 E CA 1.049 57.450 56.400 0.001 0.000 1.579 155 E CB -0.799 28.901 29.700 0.001 0.000 1.393 155 E HN 2.439 nan 8.360 nan 0.000 0.438 156 I N -2.881 117.690 120.570 0.001 0.000 2.087 156 I HA 0.487 4.657 4.170 0.000 0.000 0.296 156 I C 0.667 176.784 176.117 -0.000 0.000 1.068 156 I CA 0.014 61.314 61.300 -0.000 0.000 0.528 156 I CB -1.700 36.300 38.000 -0.001 0.000 3.494 156 I HN 0.684 nan 8.210 nan 0.000 0.845 157 K N 1.053 121.453 120.400 0.000 0.000 2.382 157 K HA 0.863 5.184 4.320 0.000 0.000 0.286 157 K C 0.666 177.266 176.600 -0.000 0.000 1.062 157 K CA 0.473 56.760 56.287 0.000 0.000 1.000 157 K CB 0.642 33.143 32.500 0.001 0.000 0.954 157 K HN 2.369 nan 8.250 nan 0.000 0.470 158 A N 1.899 124.719 122.820 -0.001 0.000 2.524 158 A HA 0.570 4.890 4.320 0.000 0.000 0.267 158 A C 0.599 178.182 177.584 -0.002 0.000 0.881 158 A CA 0.330 52.366 52.037 -0.001 0.000 1.077 158 A CB 0.014 19.013 19.000 -0.002 0.000 1.220 158 A HN 1.531 nan 8.150 nan 0.000 0.488 159 G N -1.110 107.688 108.800 -0.002 0.000 3.298 159 G HA2 0.592 4.552 3.960 0.000 0.000 0.303 159 G HA3 0.592 4.552 3.960 0.000 0.000 0.303 159 G C -0.136 174.763 174.900 -0.001 0.000 1.668 159 G CA 0.721 45.820 45.100 -0.003 0.000 0.733 159 G HN 1.191 nan 8.290 nan 0.000 0.453 160 R N -0.787 119.712 120.500 -0.001 0.000 2.361 160 R HA 0.712 5.052 4.340 0.000 0.000 0.233 160 R C 0.108 176.409 176.300 0.000 0.000 0.668 160 R CA 0.979 57.079 56.100 0.001 0.000 0.890 160 R CB -0.803 29.498 30.300 0.002 0.000 1.565 160 R HN 2.123 nan 8.270 nan 0.000 0.480 161 I N -0.830 119.740 120.570 -0.001 0.000 2.608 161 I HA 0.875 5.045 4.170 0.000 0.000 0.280 161 I C 0.001 176.116 176.117 -0.003 0.000 1.186 161 I CA 0.496 61.794 61.300 -0.002 0.000 1.081 161 I CB 0.701 38.699 38.000 -0.004 0.000 1.272 161 I HN 0.784 nan 8.210 nan 0.000 0.460 162 E N 3.064 123.261 120.200 -0.003 0.000 2.527 162 E HA 0.815 5.165 4.350 0.000 0.000 0.211 162 E C 0.398 176.994 176.600 -0.006 0.000 1.031 162 E CA 1.324 57.722 56.400 -0.002 0.000 1.654 162 E CB 0.196 29.896 29.700 0.000 0.000 2.873 162 E HN 2.614 nan 8.360 nan 0.000 1.109 163 F N -1.264 118.682 119.950 -0.007 0.000 2.877 163 F HA 0.856 5.383 4.527 0.000 0.000 0.319 163 F C 0.389 176.184 175.800 -0.009 0.000 1.174 163 F CA 0.243 58.236 58.000 -0.011 0.000 0.903 163 F CB 0.368 39.361 39.000 -0.011 0.000 1.357 163 F HN 0.866 nan 8.300 nan 0.000 0.472 164 R N -0.357 120.137 120.500 -0.011 0.000 2.740 164 R HA 0.912 5.252 4.340 0.000 0.000 0.223 164 R C -0.212 176.084 176.300 -0.006 0.000 1.362 164 R CA -0.127 55.969 56.100 -0.008 0.000 1.069 164 R CB -0.357 29.938 30.300 -0.009 0.000 1.739 164 R HN 2.737 nan 8.270 nan 0.000 0.533 165 N N -1.126 117.572 118.700 -0.003 0.000 2.258 165 N HA 0.558 5.298 4.740 0.000 0.000 0.299 165 N C -1.004 174.507 175.510 0.001 0.000 1.047 165 N CA 0.058 53.107 53.050 -0.001 0.000 0.814 165 N CB 1.938 40.426 38.487 0.001 0.000 1.413 165 N HN 1.237 nan 8.380 nan 0.000 0.478 166 D N -0.036 120.366 120.400 0.003 0.000 2.402 166 D HA 0.662 5.302 4.640 0.000 0.000 0.252 166 D C 0.709 177.016 176.300 0.012 0.000 1.294 166 D CA 0.379 54.384 54.000 0.008 0.000 0.948 166 D CB 0.441 41.246 40.800 0.009 0.000 1.202 166 D HN 0.973 nan 8.370 nan 0.000 0.561 167 K N -0.055 120.351 120.400 0.011 0.000 2.822 167 K HA 0.818 5.138 4.320 0.000 0.000 0.237 167 K C 1.726 178.334 176.600 0.013 0.000 1.128 167 K CA 1.164 57.457 56.287 0.010 0.000 1.317 167 K CB -1.208 31.296 32.500 0.008 0.000 1.759 167 K HN 1.254 nan 8.250 nan 0.000 0.520 168 T N -1.575 112.985 114.554 0.010 0.000 2.689 168 T HA 0.464 4.814 4.350 0.000 0.000 0.308 168 T C 1.115 175.821 174.700 0.011 0.000 1.021 168 T CA 0.508 62.614 62.100 0.009 0.000 0.973 168 T CB 0.118 68.989 68.868 0.006 0.000 1.113 168 T HN 1.218 nan 8.240 nan 0.000 0.522 169 G N -1.630 107.174 108.800 0.008 0.000 4.908 169 G HA2 0.596 4.556 3.960 0.000 0.000 0.267 169 G HA3 0.596 4.556 3.960 0.000 0.000 0.267 169 G C 0.944 175.844 174.900 0.001 0.000 0.958 169 G CA 1.168 46.272 45.100 0.007 0.000 0.743 169 G HN 1.838 nan 8.290 nan 0.000 0.410 170 A N -0.593 122.227 122.820 0.001 0.000 1.470 170 A HA -0.333 3.987 4.320 0.000 0.000 0.223 170 A C 2.234 179.816 177.584 -0.004 0.000 0.339 170 A CA 3.377 55.413 52.037 -0.001 0.000 1.096 170 A CB -1.514 17.486 19.000 -0.001 0.000 1.465 170 A HN 1.690 nan 8.150 nan 0.000 0.719 171 I N -2.192 118.374 120.570 -0.007 0.000 4.139 171 I HA 0.630 4.800 4.170 0.000 0.000 0.335 171 I C 1.107 177.215 176.117 -0.016 0.000 1.327 171 I CA 1.767 63.061 61.300 -0.011 0.000 1.112 171 I CB -0.908 37.084 38.000 -0.013 0.000 1.058 171 I HN 2.424 nan 8.210 nan 0.000 0.396 172 H N -1.420 117.642 119.070 -0.014 0.000 3.143 172 H HA 0.894 5.450 4.556 0.000 0.000 0.303 172 H C 0.061 175.386 175.328 -0.006 0.000 1.109 172 H CA -0.272 55.765 56.048 -0.018 0.000 1.494 172 H CB -0.023 29.716 29.762 -0.038 0.000 2.132 172 H HN 1.371 nan 8.280 nan 0.000 0.433 173 A N 3.602 126.423 122.820 0.002 0.000 3.983 173 A HA 0.986 5.306 4.320 0.000 0.000 0.161 173 A C 0.370 177.974 177.584 0.033 0.000 1.632 173 A CA 1.338 53.384 52.037 0.015 0.000 1.257 173 A CB -1.057 17.951 19.000 0.013 0.000 1.295 173 A HN 2.238 nan 8.150 nan 0.000 0.522 174 P HA 0.283 nan 4.420 nan 0.000 0.299 174 P C 0.359 177.724 177.300 0.108 0.000 1.967 174 P CA 3.064 66.205 63.100 0.068 0.000 1.764 174 P CB -1.797 29.946 31.700 0.071 0.000 0.241 175 V N -3.663 116.384 119.914 0.222 0.000 4.394 175 V HA 0.355 4.475 4.120 0.000 0.000 0.413 175 V C 0.659 176.762 176.094 0.014 0.000 0.674 175 V CA 1.873 64.306 62.300 0.222 0.000 1.706 175 V CB -1.726 30.251 31.823 0.256 0.000 2.080 175 V HN 2.092 nan 8.190 nan 0.000 0.482 176 G N 2.582 111.337 108.800 -0.074 0.000 3.140 176 G HA2 1.232 5.192 3.960 0.000 0.000 0.271 176 G HA3 1.232 5.192 3.960 0.000 0.000 0.271 176 G C -0.314 174.518 174.900 -0.113 0.000 1.370 176 G CA 0.108 45.166 45.100 -0.069 0.000 1.014 176 G HN 2.277 nan 8.290 nan 0.000 0.541 177 K N -0.860 119.494 120.400 -0.077 0.000 2.358 177 K HA 0.866 5.186 4.320 0.000 0.000 0.260 177 K C -0.128 176.433 176.600 -0.066 0.000 0.956 177 K CA -0.187 56.051 56.287 -0.081 0.000 0.834 177 K CB 1.258 33.719 32.500 -0.065 0.000 1.102 177 K HN 1.585 nan 8.250 nan 0.000 0.431 178 A N 1.470 124.244 122.820 -0.076 0.000 2.293 178 A HA 0.809 5.129 4.320 0.000 0.000 0.302 178 A C 1.280 178.820 177.584 -0.073 0.000 1.119 178 A CA 0.324 52.325 52.037 -0.060 0.000 0.823 178 A CB 0.165 19.128 19.000 -0.061 0.000 1.097 178 A HN 1.610 nan 8.150 nan 0.000 0.491 179 S N -0.435 115.230 115.700 -0.058 0.000 3.246 179 S HA 0.438 4.908 4.470 0.000 0.000 0.265 179 S C 0.368 174.867 174.600 -0.167 0.000 1.532 179 S CA 1.397 59.543 58.200 -0.089 0.000 1.167 179 S CB -0.509 62.652 63.200 -0.064 0.000 0.717 179 S HN 2.193 nan 8.310 nan 0.000 0.433 180 F N -0.634 119.184 119.950 -0.221 0.000 2.540 180 F HA 0.812 5.340 4.527 0.000 0.000 0.317 180 F C -1.466 174.200 175.800 -0.223 0.000 1.104 180 F CA -1.848 55.957 58.000 -0.325 0.000 0.913 180 F CB 0.510 39.218 39.000 -0.486 0.000 1.170 180 F HN 0.753 nan 8.300 nan 0.000 0.450 181 P HA 0.686 nan 4.420 nan 0.000 0.272 181 P C -1.851 175.518 177.300 0.116 0.000 1.223 181 P CA 0.630 63.734 63.100 0.007 0.000 0.784 181 P CB 0.833 32.580 31.700 0.078 0.000 0.923 182 P HA 0.487 nan 4.420 nan 0.000 0.535 182 P C -0.713 176.592 177.300 0.008 0.000 0.638 182 P CA 1.021 64.154 63.100 0.055 0.000 2.509 182 P CB -1.132 30.619 31.700 0.085 0.000 1.141 183 E N -1.488 118.708 120.200 -0.007 0.000 2.354 183 E HA 0.752 5.102 4.350 0.000 0.000 0.283 183 E C 0.202 176.816 176.600 0.024 0.000 0.938 183 E CA 0.829 57.231 56.400 0.002 0.000 0.777 183 E CB 1.120 30.800 29.700 -0.034 0.000 1.222 183 E HN 0.615 nan 8.360 nan 0.000 0.423 184 K N 0.186 120.615 120.400 0.049 0.000 2.564 184 K HA 0.782 5.102 4.320 0.000 0.000 0.204 184 K C 2.213 178.882 176.600 0.115 0.000 1.073 184 K CA 1.325 57.654 56.287 0.071 0.000 1.137 184 K CB -1.006 31.534 32.500 0.067 0.000 1.490 184 K HN 1.788 nan 8.250 nan 0.000 0.466 185 L N 0.527 121.826 121.223 0.127 0.000 2.747 185 L HA 0.704 5.044 4.340 0.000 0.000 0.248 185 L C 1.691 178.638 176.870 0.128 0.000 1.191 185 L CA 1.257 56.196 54.840 0.165 0.000 1.003 185 L CB -1.554 40.537 42.059 0.054 0.000 1.235 185 L HN 0.958 nan 8.230 nan 0.000 0.426 186 A N -2.651 120.243 122.820 0.123 0.000 2.674 186 A HA 0.478 4.798 4.320 0.000 0.000 0.274 186 A C 1.413 179.116 177.584 0.200 0.000 1.065 186 A CA 1.089 53.214 52.037 0.147 0.000 0.978 186 A CB -0.211 18.860 19.000 0.119 0.000 1.242 186 A HN 0.707 nan 8.150 nan 0.000 0.583 187 D N -0.148 120.320 120.400 0.114 0.000 2.323 187 D HA 0.169 4.809 4.640 0.000 0.000 0.218 187 D C 1.095 177.447 176.300 0.087 0.000 0.973 187 D CA 0.839 54.845 54.000 0.010 0.000 0.890 187 D CB -0.981 39.801 40.800 -0.030 0.000 1.011 187 D HN 0.768 nan 8.370 nan 0.000 0.499 188 N N -0.037 118.727 118.700 0.107 0.000 2.576 188 N HA 0.378 5.118 4.740 0.000 0.000 0.307 188 N C 1.546 177.136 175.510 0.135 0.000 1.213 188 N CA 0.736 53.841 53.050 0.092 0.000 1.156 188 N CB -1.378 37.160 38.487 0.085 0.000 1.463 188 N HN 0.910 nan 8.380 nan 0.000 0.504 189 I N 0.292 120.978 120.570 0.193 0.000 2.110 189 I HA 0.101 4.271 4.170 0.000 0.000 0.236 189 I C 2.692 178.853 176.117 0.074 0.000 1.068 189 I CA 2.183 63.608 61.300 0.208 0.000 1.333 189 I CB -1.592 36.587 38.000 0.299 0.000 1.054 189 I HN 0.907 nan 8.210 nan 0.000 0.402 190 R N 0.853 121.383 120.500 0.051 0.000 2.526 190 R HA 0.605 4.945 4.340 0.000 0.000 0.223 190 R C 1.766 178.077 176.300 0.019 0.000 1.250 190 R CA 1.200 57.313 56.100 0.021 0.000 1.227 190 R CB -1.942 28.361 30.300 0.005 0.000 1.109 190 R HN 1.272 nan 8.270 nan 0.000 0.499 191 A N -0.527 122.311 122.820 0.030 0.000 1.884 191 A HA 0.409 4.729 4.320 0.000 0.000 0.212 191 A C 2.302 179.901 177.584 0.025 0.000 1.265 191 A CA 1.216 53.271 52.037 0.030 0.000 0.626 191 A CB -0.385 18.645 19.000 0.050 0.000 0.943 191 A HN 1.143 nan 8.150 nan 0.000 0.466 192 F N -0.384 119.580 119.950 0.023 0.000 2.769 192 F HA 0.472 4.999 4.527 0.000 0.000 0.304 192 F C 1.784 177.587 175.800 0.005 0.000 1.158 192 F CA 0.916 58.924 58.000 0.013 0.000 1.398 192 F CB -1.201 37.803 39.000 0.007 0.000 1.094 192 F HN 0.457 nan 8.300 nan 0.000 0.553 193 I N -0.779 119.795 120.570 0.006 0.000 3.632 193 I HA 0.354 4.524 4.170 0.000 0.000 0.246 193 I C 2.210 178.329 176.117 0.004 0.000 1.125 193 I CA 1.269 62.570 61.300 0.002 0.000 1.519 193 I CB -1.513 36.487 38.000 0.000 0.000 1.555 193 I HN 0.363 nan 8.210 nan 0.000 0.452 194 R N 1.261 121.764 120.500 0.006 0.000 2.105 194 R HA 0.093 4.433 4.340 0.000 0.000 0.239 194 R C 2.505 178.810 176.300 0.008 0.000 1.135 194 R CA 2.243 58.346 56.100 0.006 0.000 0.967 194 R CB -1.869 28.433 30.300 0.004 0.000 0.861 194 R HN 1.730 nan 8.270 nan 0.000 0.442 195 A N 0.217 123.043 122.820 0.010 0.000 2.121 195 A HA 0.340 4.660 4.320 0.000 0.000 0.218 195 A C 2.634 180.223 177.584 0.009 0.000 1.154 195 A CA 1.642 53.686 52.037 0.011 0.000 0.679 195 A CB -0.576 18.432 19.000 0.014 0.000 0.795 195 A HN 1.184 nan 8.150 nan 0.000 0.458 196 L N -1.560 119.667 121.223 0.007 0.000 2.509 196 L HA 0.404 4.744 4.340 0.000 0.000 0.222 196 L C 2.315 179.188 176.870 0.004 0.000 1.123 196 L CA 1.873 56.716 54.840 0.005 0.000 0.856 196 L CB -2.264 39.797 42.059 0.002 0.000 0.985 196 L HN 0.702 nan 8.230 nan 0.000 0.456 197 E N 0.347 120.550 120.200 0.005 0.000 2.396 197 E HA 0.241 4.591 4.350 0.000 0.000 0.200 197 E C 1.480 178.084 176.600 0.006 0.000 1.023 197 E CA 0.842 57.245 56.400 0.006 0.000 0.857 197 E CB -0.765 28.939 29.700 0.008 0.000 0.775 197 E HN 1.485 nan 8.360 nan 0.000 0.525 198 A N 0.040 122.864 122.820 0.006 0.000 2.805 198 A HA 0.549 4.869 4.320 0.000 0.000 0.301 198 A C 0.631 178.217 177.584 0.004 0.000 1.557 198 A CA 0.789 52.829 52.037 0.006 0.000 1.254 198 A CB -1.212 17.792 19.000 0.006 0.000 1.114 198 A HN 1.306 nan 8.150 nan 0.000 0.553 199 H N -0.425 118.647 119.070 0.004 0.000 3.503 199 H HA 0.579 5.135 4.556 0.000 0.000 0.258 199 H C 0.537 175.866 175.328 0.003 0.000 1.201 199 H CA 0.831 56.880 56.048 0.003 0.000 1.024 199 H CB -0.802 28.961 29.762 0.002 0.000 2.932 199 H HN 1.155 nan 8.280 nan 0.000 0.702 200 K N -0.588 119.813 120.400 0.003 0.000 2.588 200 K HA 0.644 4.964 4.320 0.000 0.000 0.216 200 K C -0.943 175.658 176.600 0.003 0.000 1.382 200 K CA 0.699 56.988 56.287 0.003 0.000 1.008 200 K CB -0.725 31.777 32.500 0.003 0.000 1.138 200 K HN 1.022 nan 8.250 nan 0.000 0.619 201 P HA 0.431 nan 4.420 nan 0.000 0.252 201 P C 0.425 177.726 177.300 0.002 0.000 1.183 201 P CA 1.116 64.218 63.100 0.002 0.000 0.973 201 P CB -0.941 30.761 31.700 0.003 0.000 0.990 202 E N 2.066 122.267 120.200 0.002 0.000 2.394 202 E HA 0.476 4.826 4.350 0.000 0.000 0.191 202 E C 0.890 177.490 176.600 0.001 0.000 1.044 202 E CA 0.413 56.814 56.400 0.001 0.000 0.939 202 E CB -0.268 29.433 29.700 0.001 0.000 1.089 202 E HN 1.395 nan 8.360 nan 0.000 0.456 203 G N -1.450 107.351 108.800 0.001 0.000 2.594 203 G HA2 0.478 4.438 3.960 0.000 0.000 0.422 203 G HA3 0.478 4.438 3.960 0.000 0.000 0.422 203 G C 0.122 175.023 174.900 0.001 0.000 1.190 203 G CA 0.014 45.114 45.100 0.001 0.000 1.234 203 G HN 1.164 nan 8.290 nan 0.000 0.584 204 A N 0.815 123.635 122.820 0.001 0.000 2.218 204 A HA 1.080 5.400 4.320 0.000 0.000 0.198 204 A C 1.304 178.888 177.584 0.000 0.000 1.857 204 A CA 1.899 53.936 52.037 0.000 0.000 1.620 204 A CB -0.387 18.613 19.000 0.000 0.000 1.424 204 A HN 2.080 nan 8.150 nan 0.000 0.562 205 K N -1.855 118.545 120.400 0.000 0.000 3.061 205 K HA 0.504 4.824 4.320 0.000 0.000 0.274 205 K C 0.550 177.151 176.600 0.000 0.000 2.613 205 K CA 0.964 57.251 56.287 0.000 0.000 1.510 205 K CB -0.383 32.116 32.500 -0.001 0.000 2.856 205 K HN 2.138 nan 8.250 nan 0.000 0.406 206 G N 0.375 109.175 108.800 0.000 0.000 2.733 206 G HA2 0.608 4.568 3.960 0.000 0.000 0.289 206 G HA3 0.608 4.568 3.960 0.000 0.000 0.289 206 G C -0.253 174.648 174.900 0.000 0.000 1.473 206 G CA 0.745 45.846 45.100 0.001 0.000 1.123 206 G HN 1.112 nan 8.290 nan 0.000 0.544 207 T N -0.484 114.071 114.554 0.001 0.000 3.145 207 T HA 0.753 5.103 4.350 0.000 0.000 0.362 207 T C -0.022 174.680 174.700 0.002 0.000 1.340 207 T CA 0.067 62.168 62.100 0.002 0.000 1.069 207 T CB -0.555 68.315 68.868 0.003 0.000 1.129 207 T HN 1.395 nan 8.240 nan 0.000 0.585 208 F N 0.240 120.191 119.950 0.001 0.000 2.876 208 F HA 0.895 5.422 4.527 0.000 0.000 0.358 208 F C 1.075 176.873 175.800 -0.002 0.000 1.209 208 F CA -1.104 56.897 58.000 0.001 0.000 1.051 208 F CB 0.180 39.180 39.000 0.001 0.000 1.474 208 F HN 1.751 nan 8.300 nan 0.000 0.521 209 L N -0.936 120.285 121.223 -0.002 0.000 3.088 209 L HA 0.423 4.763 4.340 0.000 0.000 0.711 209 L C -0.296 176.571 176.870 -0.004 0.000 1.162 209 L CA 1.344 56.180 54.840 -0.006 0.000 1.304 209 L CB -2.947 39.105 42.059 -0.011 0.000 1.913 209 L HN 2.812 nan 8.230 nan 0.000 0.917 210 R N 0.274 120.775 120.500 0.002 0.000 3.006 210 R HA 1.269 5.609 4.340 0.000 0.000 0.235 210 R C 0.839 177.147 176.300 0.013 0.000 1.362 210 R CA 0.613 56.719 56.100 0.011 0.000 1.067 210 R CB 0.710 31.017 30.300 0.013 0.000 1.396 210 R HN 3.040 nan 8.270 nan 0.000 0.504 211 S N -2.498 113.219 115.700 0.028 0.000 2.656 211 S HA 0.840 5.310 4.470 0.000 0.000 0.265 211 S C -0.731 173.889 174.600 0.034 0.000 1.110 211 S CA -0.000 58.216 58.200 0.027 0.000 0.821 211 S CB -0.163 63.059 63.200 0.037 0.000 1.099 211 S HN 2.322 nan 8.310 nan 0.000 0.471 212 V N -1.458 118.463 119.914 0.013 0.000 3.159 212 V HA 1.168 5.288 4.120 0.000 0.000 0.308 212 V C 0.575 176.659 176.094 -0.016 0.000 1.190 212 V CA 0.169 62.464 62.300 -0.008 0.000 1.037 212 V CB 0.358 32.162 31.823 -0.032 0.000 1.060 212 V HN 2.990 nan 8.190 nan 0.000 0.437 213 Y N -0.584 119.692 120.300 -0.040 0.000 2.499 213 Y HA 0.462 5.012 4.550 0.000 0.000 0.265 213 Y C 0.681 176.555 175.900 -0.044 0.000 1.669 213 Y CA 0.148 58.221 58.100 -0.045 0.000 1.415 213 Y CB -1.974 36.467 38.460 -0.031 0.000 2.078 213 Y HN 3.069 nan 8.280 nan 0.000 0.266 214 V N -2.994 116.898 119.914 -0.037 0.000 3.278 214 V HA 0.982 5.102 4.120 0.000 0.000 0.276 214 V C 1.480 177.562 176.094 -0.019 0.000 1.848 214 V CA 1.474 63.759 62.300 -0.025 0.000 0.998 214 V CB 0.221 32.011 31.823 -0.055 0.000 1.233 214 V HN 3.452 nan 8.190 nan 0.000 0.482 215 T N -1.999 112.549 114.554 -0.009 0.000 4.881 215 T HA 0.187 4.537 4.350 0.000 0.000 0.318 215 T C 1.618 176.318 174.700 -0.000 0.000 1.054 215 T CA 4.724 66.821 62.100 -0.005 0.000 2.138 215 T CB -2.175 66.686 68.868 -0.011 0.000 2.039 215 T HN 3.120 nan 8.240 nan 0.000 0.926 216 T N -3.758 110.797 114.554 0.001 0.000 3.517 216 T HA 0.826 5.176 4.350 0.000 0.000 0.190 216 T C 1.503 176.206 174.700 0.005 0.000 0.906 216 T CA 1.799 63.901 62.100 0.003 0.000 1.009 216 T CB -0.148 68.720 68.868 -0.000 0.000 1.158 216 T HN 1.859 nan 8.240 nan 0.000 0.312 217 T N -1.321 113.236 114.554 0.005 0.000 2.618 217 T HA 0.884 5.234 4.350 0.000 0.000 0.255 217 T C -0.654 174.054 174.700 0.013 0.000 0.988 217 T CA 0.819 62.924 62.100 0.008 0.000 1.221 217 T CB -0.092 68.779 68.868 0.004 0.000 1.674 217 T HN 1.959 nan 8.240 nan 0.000 0.448 218 M N 0.413 120.019 119.600 0.010 0.000 2.319 218 M HA 0.731 5.211 4.480 0.000 0.000 0.265 218 M C -0.422 175.880 176.300 0.004 0.000 1.038 218 M CA -0.107 55.202 55.300 0.015 0.000 0.946 218 M CB 0.817 33.438 32.600 0.035 0.000 1.984 218 M HN 2.066 nan 8.290 nan 0.000 0.482 219 G N 1.779 110.576 108.800 -0.006 0.000 2.630 219 G HA2 1.091 5.051 3.960 0.000 0.000 0.296 219 G HA3 1.091 5.051 3.960 0.000 0.000 0.296 219 G C -3.016 171.872 174.900 -0.020 0.000 1.285 219 G CA -0.718 44.373 45.100 -0.016 0.000 0.958 219 G HN 1.295 nan 8.290 nan 0.000 0.479 220 P HA 0.967 nan 4.420 nan 0.000 0.321 220 P C -1.141 176.140 177.300 -0.032 0.000 1.267 220 P CA 0.479 63.564 63.100 -0.024 0.000 1.309 220 P CB 2.442 34.136 31.700 -0.010 0.000 2.115 221 S N -1.233 114.450 115.700 -0.028 0.000 2.606 221 S HA 0.753 5.223 4.470 0.000 0.000 0.290 221 S C 0.189 174.784 174.600 -0.008 0.000 1.103 221 S CA 0.069 58.256 58.200 -0.022 0.000 0.870 221 S CB -0.155 63.017 63.200 -0.047 0.000 1.077 221 S HN 1.889 nan 8.310 nan 0.000 0.448 222 V N 1.098 121.016 119.914 0.007 0.000 3.178 222 V HA 0.306 4.426 4.120 0.000 0.000 0.282 222 V C 0.990 177.093 176.094 0.014 0.000 1.226 222 V CA 2.143 64.451 62.300 0.014 0.000 1.314 222 V CB -1.718 30.120 31.823 0.025 0.000 0.775 222 V HN 2.087 nan 8.190 nan 0.000 0.409 223 R N 3.214 123.720 120.500 0.011 0.000 2.652 223 R HA 1.037 5.377 4.340 0.000 0.000 0.271 223 R C 0.343 176.653 176.300 0.016 0.000 1.129 223 R CA 1.218 57.325 56.100 0.011 0.000 1.200 223 R CB 0.402 30.707 30.300 0.009 0.000 1.146 223 R HN 2.848 nan 8.270 nan 0.000 0.581 224 I N 0.000 120.580 120.570 0.016 0.000 2.984 224 I HA 0.000 4.170 4.170 0.000 0.000 0.288 224 I CA 0.000 nan 61.300 nan 0.000 1.566 224 I CB 0.000 nan 38.000 nan 0.000 1.214 224 I HN 0.000 nan 8.210 nan 0.000 0.494