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 1jhn_1_A DATA FIRST_RESID 61 DATA SEQUENCE YKAPVPSGEV YFADSFDRGT LSGWILSKAK XXXXXXXXXX XDGKWEVDEM DATA SEQUENCE KETKLPGDKG LVLMSRAKHH AISAKLNKPF LFDTKPLIVQ YEVNFQNGIE DATA SEQUENCE CGGAYVKLLS KTPELNLDQF HDKTPYTIMF GPDKCGEDYK LHFIFRHKNP DATA SEQUENCE KTGVYEEKHA KRPDADLKTY FTDKKTHLYT LILNPDNSFE ILVDQSIVNS DATA SEQUENCE GNXXXXXXXP VNPSREIEDP EDQKPEDWDE RPKIPDPDAV KPDDWNEDAP DATA SEQUENCE AKIPDEEATK PDGWLDDEPE YVPDPDAEKP EDWDEDMDGE WEAPQIANPK DATA SEQUENCE cESAPGcGVW QRPMIDNPNY KGKWKPPMID NPNYQGIWKP RKIPNPDFFE DATA SEQUENCE DLEPFKMTPF SAIGLELWSM TSDIFFDNFI VCGDRRVVDD WANDGWGL 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 61 Y HA 0.000 nan 4.550 nan 0.000 0.201 61 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 61 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 61 Y CB 0.000 38.447 38.460 -0.023 0.000 1.050 62 K N -0.846 119.665 120.400 0.184 0.000 3.245 62 K HA 0.611 4.967 4.320 0.060 0.000 0.350 62 K C -0.800 175.834 176.600 0.057 0.000 1.129 62 K CA 0.254 56.593 56.287 0.087 0.000 0.883 62 K CB 1.269 33.810 32.500 0.069 0.000 1.411 62 K HN 1.053 nan 8.250 nan 0.000 0.412 63 A N 0.319 123.153 122.820 0.024 0.000 3.402 63 A HA 0.305 4.661 4.320 0.060 0.000 0.115 63 A C -2.440 175.144 177.584 -0.001 0.000 1.337 63 A CA 0.037 52.083 52.037 0.016 0.000 1.496 63 A CB -1.078 17.929 19.000 0.010 0.000 1.304 63 A HN 0.539 nan 8.150 nan 0.000 0.582 64 P HA 0.163 nan 4.420 nan 0.000 0.207 64 P C -0.636 176.688 177.300 0.039 0.000 0.991 64 P CA 1.954 64.995 63.100 -0.099 0.000 0.836 64 P CB -0.838 30.677 31.700 -0.308 0.000 0.817 65 V N 4.304 124.292 119.914 0.123 0.000 2.789 65 V HA 0.711 4.867 4.120 0.060 0.000 0.311 65 V C -1.795 174.454 176.094 0.258 0.000 1.073 65 V CA -2.038 60.380 62.300 0.196 0.000 0.921 65 V CB 1.687 33.578 31.823 0.113 0.000 1.009 65 V HN 0.308 nan 8.190 nan 0.000 0.426 66 P HA 0.039 nan 4.420 nan 0.000 0.266 66 P C 0.423 177.806 177.300 0.137 0.000 1.186 66 P CA 1.064 64.280 63.100 0.194 0.000 0.767 66 P CB 1.444 33.188 31.700 0.073 0.000 0.820 67 S N 1.328 117.106 115.700 0.130 0.000 2.559 67 S HA 0.320 4.826 4.470 0.060 0.000 0.212 67 S C 0.760 175.394 174.600 0.056 0.000 0.994 67 S CA 0.613 58.870 58.200 0.095 0.000 0.903 67 S CB -0.459 62.808 63.200 0.112 0.000 0.861 67 S HN 0.752 nan 8.310 nan 0.000 0.601 68 G N 0.570 109.400 108.800 0.050 0.000 2.590 68 G HA2 0.579 4.575 3.960 0.060 0.000 0.310 68 G HA3 0.579 4.575 3.960 0.060 0.000 0.310 68 G C -0.626 174.271 174.900 -0.004 0.000 1.347 68 G CA -0.036 45.076 45.100 0.021 0.000 0.963 68 G HN 0.488 nan 8.290 nan 0.000 0.494 69 E N 0.266 120.444 120.200 -0.036 0.000 3.911 69 E HA -0.280 4.106 4.350 0.060 0.000 0.227 69 E C 0.616 177.173 176.600 -0.071 0.000 1.503 69 E CA 1.975 58.327 56.400 -0.079 0.000 2.398 69 E CB -0.838 28.795 29.700 -0.113 0.000 2.117 69 E HN 0.774 nan 8.360 nan 0.000 0.454 70 V N -3.065 116.795 119.914 -0.091 0.000 4.655 70 V HA 0.079 4.235 4.120 0.060 0.000 0.145 70 V C 0.500 176.639 176.094 0.075 0.000 1.292 70 V CA 0.553 62.819 62.300 -0.057 0.000 1.119 70 V CB -0.718 31.044 31.823 -0.102 0.000 1.286 70 V HN 0.794 nan 8.190 nan 0.000 0.626 71 Y N -0.608 119.672 120.300 -0.034 0.000 2.884 71 Y HA -0.300 4.284 4.550 0.057 0.000 0.483 71 Y C 0.060 176.020 175.900 0.100 0.000 1.209 71 Y CA 1.915 60.028 58.100 0.022 0.000 2.681 71 Y CB -0.679 37.831 38.460 0.085 0.000 0.894 71 Y HN 0.540 nan 8.280 nan 0.000 0.529 72 F N -1.254 118.733 119.950 0.062 0.000 2.643 72 F HA 0.528 5.089 4.527 0.057 0.000 0.310 72 F C -1.408 174.304 175.800 -0.148 0.000 1.017 72 F CA -0.696 57.267 58.000 -0.061 0.000 1.019 72 F CB 0.110 39.073 39.000 -0.062 0.000 1.269 72 F HN 0.496 nan 8.300 nan 0.000 0.513 73 A N 4.334 126.898 122.820 -0.426 0.000 2.589 73 A HA 0.686 5.042 4.320 0.060 0.000 0.296 73 A C -2.188 175.048 177.584 -0.580 0.000 1.062 73 A CA -0.300 51.464 52.037 -0.455 0.000 0.686 73 A CB 1.919 20.460 19.000 -0.765 0.000 1.282 73 A HN 0.793 nan 8.150 nan 0.000 0.404 74 D N 0.514 120.763 120.400 -0.253 0.000 2.931 74 D HA 0.413 5.089 4.640 0.060 0.000 0.215 74 D C 0.249 176.570 176.300 0.035 0.000 1.297 74 D CA 0.433 54.303 54.000 -0.218 0.000 0.892 74 D CB 1.970 42.620 40.800 -0.250 0.000 1.642 74 D HN 0.577 nan 8.370 nan 0.000 0.560 75 S N 2.067 117.806 115.700 0.066 0.000 2.540 75 S HA 0.156 4.662 4.470 0.060 0.000 0.222 75 S C 0.821 175.523 174.600 0.171 0.000 1.008 75 S CA -0.245 58.124 58.200 0.282 0.000 0.939 75 S CB -0.099 63.354 63.200 0.420 0.000 0.865 75 S HN 0.453 nan 8.310 nan 0.000 0.499 76 F N 1.669 121.777 119.950 0.263 0.000 3.069 76 F HA -0.225 4.338 4.527 0.059 0.000 0.285 76 F C 1.039 176.932 175.800 0.155 0.000 0.827 76 F CA 0.638 58.752 58.000 0.190 0.000 1.108 76 F CB -2.462 36.630 39.000 0.153 0.000 1.252 76 F HN 0.391 nan 8.300 nan 0.000 0.483 77 D N 0.860 121.389 120.400 0.216 0.000 2.183 77 D HA -0.151 4.525 4.640 0.060 0.000 0.203 77 D C 2.298 178.687 176.300 0.149 0.000 0.969 77 D CA 1.643 55.745 54.000 0.170 0.000 0.842 77 D CB 0.092 40.972 40.800 0.132 0.000 0.957 77 D HN 0.337 nan 8.370 nan 0.000 0.484 78 R N 0.155 120.741 120.500 0.144 0.000 2.096 78 R HA -0.052 4.324 4.340 0.060 0.000 0.240 78 R C 1.799 178.184 176.300 0.142 0.000 1.139 78 R CA 1.931 58.105 56.100 0.124 0.000 0.952 78 R CB -1.376 28.995 30.300 0.119 0.000 0.854 78 R HN 0.303 nan 8.270 nan 0.000 0.436 79 G N -0.976 107.941 108.800 0.194 0.000 2.229 79 G HA2 -0.131 3.865 3.960 0.060 0.000 0.189 79 G HA3 -0.131 3.865 3.960 0.060 0.000 0.189 79 G C 0.321 175.327 174.900 0.176 0.000 1.000 79 G CA 0.391 45.596 45.100 0.175 0.000 0.663 79 G HN 0.915 nan 8.290 nan 0.000 0.493 80 T N 0.070 114.750 114.554 0.209 0.000 2.924 80 T HA 0.747 5.133 4.350 0.060 0.000 0.291 80 T C 1.027 175.891 174.700 0.273 0.000 1.045 80 T CA -0.243 61.969 62.100 0.187 0.000 1.015 80 T CB 0.821 69.777 68.868 0.148 0.000 1.103 80 T HN 1.197 nan 8.240 nan 0.000 0.496 81 L N 0.494 121.820 121.223 0.173 0.000 2.801 81 L HA 0.369 4.745 4.340 0.060 0.000 0.250 81 L C 0.281 177.374 176.870 0.372 0.000 1.222 81 L CA -0.678 54.268 54.840 0.177 0.000 1.054 81 L CB -1.137 40.884 42.059 -0.064 0.000 1.330 81 L HN 0.327 nan 8.230 nan 0.000 0.426 82 S N 1.736 117.631 115.700 0.325 0.000 2.555 82 S HA 0.376 4.882 4.470 0.060 0.000 0.293 82 S C 1.233 176.013 174.600 0.301 0.000 1.248 82 S CA 0.308 58.657 58.200 0.248 0.000 1.096 82 S CB 0.338 63.641 63.200 0.172 0.000 0.881 82 S HN 0.858 nan 8.310 nan 0.000 0.498 83 G N 2.113 111.046 108.800 0.222 0.000 2.309 83 G HA2 -0.154 3.842 3.960 0.060 0.000 0.183 83 G HA3 -0.154 3.842 3.960 0.060 0.000 0.183 83 G C -0.699 174.168 174.900 -0.054 0.000 1.063 83 G CA -0.820 44.323 45.100 0.071 0.000 0.768 83 G HN 0.593 nan 8.290 nan 0.000 0.490 84 W N -0.830 120.471 121.300 0.001 0.000 3.107 84 W HA 0.743 5.437 4.660 0.057 0.000 0.331 84 W C -0.311 176.165 176.519 -0.072 0.000 1.204 84 W CA -1.125 56.185 57.345 -0.058 0.000 1.184 84 W CB 1.264 30.663 29.460 -0.102 0.000 1.421 84 W HN 0.034 nan 8.180 nan 0.000 0.544 85 I N 4.486 125.124 120.570 0.113 0.000 2.437 85 I HA 0.161 4.367 4.170 0.060 0.000 0.279 85 I C -0.212 175.950 176.117 0.076 0.000 1.028 85 I CA -1.099 60.240 61.300 0.065 0.000 1.142 85 I CB 0.198 38.208 38.000 0.016 0.000 1.266 85 I HN 0.305 nan 8.210 nan 0.000 0.461 86 L N 5.086 126.355 121.223 0.076 0.000 2.525 86 L HA 0.136 4.512 4.340 0.060 0.000 0.278 86 L C 0.921 177.855 176.870 0.107 0.000 1.218 86 L CA 0.946 55.849 54.840 0.104 0.000 0.878 86 L CB 0.687 42.828 42.059 0.137 0.000 1.127 86 L HN 0.694 nan 8.230 nan 0.000 0.492 87 S N 3.116 118.887 115.700 0.118 0.000 2.617 87 S HA 0.308 4.814 4.470 0.060 0.000 0.255 87 S C 0.672 175.289 174.600 0.028 0.000 1.318 87 S CA 0.003 58.254 58.200 0.085 0.000 0.978 87 S CB 0.392 63.592 63.200 -0.001 0.000 0.961 87 S HN 0.818 nan 8.310 nan 0.000 0.582 88 K N 0.130 120.533 120.400 0.005 0.000 2.608 88 K HA 0.286 4.642 4.320 0.060 0.000 0.209 88 K C 1.278 177.861 176.600 -0.029 0.000 1.369 88 K CA 0.490 56.772 56.287 -0.007 0.000 1.029 88 K CB -0.564 31.947 32.500 0.017 0.000 1.139 88 K HN 0.487 nan 8.250 nan 0.000 0.623 89 A N 2.561 125.355 122.820 -0.043 0.000 2.106 89 A HA -0.198 4.158 4.320 0.060 0.000 0.207 89 A C 0.373 177.931 177.584 -0.043 0.000 1.226 89 A CA 1.480 53.501 52.037 -0.027 0.000 0.783 89 A CB -0.520 18.484 19.000 0.007 0.000 0.826 89 A HN 0.279 nan 8.150 nan 0.000 0.507 103 G N 0.752 109.528 108.800 -0.040 0.000 2.664 103 G HA2 0.475 4.471 3.960 0.060 0.000 0.242 103 G HA3 0.475 4.471 3.960 0.060 0.000 0.242 103 G C 0.057 174.823 174.900 -0.224 0.000 1.225 103 G CA 1.011 46.023 45.100 -0.147 0.000 0.849 103 G HN 0.532 nan 8.290 nan 0.000 0.581 104 K N -0.875 119.354 120.400 -0.286 0.000 2.307 104 K HA 0.830 5.186 4.320 0.060 0.000 0.239 104 K C -1.203 175.099 176.600 -0.497 0.000 1.083 104 K CA -0.701 55.456 56.287 -0.217 0.000 0.913 104 K CB 1.073 33.569 32.500 -0.005 0.000 1.322 104 K HN 0.773 nan 8.250 nan 0.000 0.514 105 W N -2.109 119.175 121.300 -0.027 0.000 3.031 105 W HA 0.655 5.351 4.660 0.059 0.000 0.337 105 W C 0.303 176.785 176.519 -0.061 0.000 1.187 105 W CA 0.045 57.354 57.345 -0.060 0.000 1.166 105 W CB 1.022 30.403 29.460 -0.131 0.000 1.437 105 W HN 1.085 nan 8.180 nan 0.000 0.551 106 E N -0.847 119.443 120.200 0.150 0.000 2.456 106 E HA 0.765 5.151 4.350 0.060 0.000 0.276 106 E C -1.692 174.915 176.600 0.011 0.000 0.981 106 E CA -0.866 55.576 56.400 0.070 0.000 0.814 106 E CB 2.022 31.761 29.700 0.065 0.000 1.382 106 E HN 0.498 nan 8.360 nan 0.000 0.459 107 V N 2.282 122.199 119.914 0.005 0.000 2.572 107 V HA 0.256 4.412 4.120 0.060 0.000 0.274 107 V C -0.643 175.501 176.094 0.085 0.000 1.075 107 V CA 0.083 62.369 62.300 -0.023 0.000 1.237 107 V CB -0.502 31.278 31.823 -0.073 0.000 1.517 107 V HN 0.810 nan 8.190 nan 0.000 0.616 108 D N -0.756 119.720 120.400 0.128 0.000 2.478 108 D HA 0.407 5.083 4.640 0.060 0.000 0.263 108 D C 0.220 176.634 176.300 0.189 0.000 1.153 108 D CA -0.741 53.337 54.000 0.130 0.000 1.038 108 D CB 0.888 41.737 40.800 0.082 0.000 1.120 108 D HN 0.110 nan 8.370 nan 0.000 0.564 109 E N -0.264 120.000 120.200 0.106 0.000 2.435 109 E HA 0.039 4.425 4.350 0.060 0.000 0.256 109 E C 0.173 176.711 176.600 -0.104 0.000 1.245 109 E CA 0.092 56.525 56.400 0.054 0.000 0.989 109 E CB 0.223 29.928 29.700 0.009 0.000 0.983 109 E HN 0.502 nan 8.360 nan 0.000 0.480 110 M N 0.847 120.264 119.600 -0.305 0.000 2.243 110 M HA 0.060 4.576 4.480 0.060 0.000 0.341 110 M C 0.617 176.740 176.300 -0.295 0.000 1.130 110 M CA 0.330 55.272 55.300 -0.597 0.000 1.162 110 M CB 0.243 32.479 32.600 -0.605 0.000 1.497 110 M HN 0.054 nan 8.290 nan 0.000 0.456 111 K N 1.548 121.787 120.400 -0.267 0.000 2.485 111 K HA 0.123 4.479 4.320 0.060 0.000 0.277 111 K C 0.589 177.111 176.600 -0.130 0.000 0.990 111 K CA 0.552 56.752 56.287 -0.145 0.000 0.994 111 K CB 0.030 32.463 32.500 -0.112 0.000 0.906 111 K HN 0.771 nan 8.250 nan 0.000 0.488 112 E N 0.695 120.843 120.200 -0.087 0.000 2.131 112 E HA -0.255 4.131 4.350 0.060 0.000 0.166 112 E C 0.478 177.024 176.600 -0.089 0.000 1.514 112 E CA 1.254 57.610 56.400 -0.072 0.000 0.646 112 E CB -2.546 27.118 29.700 -0.060 0.000 1.051 112 E HN 0.807 nan 8.360 nan 0.000 0.315 113 T N -0.954 113.545 114.554 -0.092 0.000 3.290 113 T HA 0.665 5.051 4.350 0.060 0.000 0.434 113 T C 1.693 176.352 174.700 -0.068 0.000 1.097 113 T CA 2.984 65.026 62.100 -0.095 0.000 1.136 113 T CB 0.015 68.840 68.868 -0.072 0.000 1.322 113 T HN 2.004 nan 8.240 nan 0.000 0.506 114 K N -2.178 118.191 120.400 -0.051 0.000 2.541 114 K HA 0.598 4.954 4.320 0.060 0.000 0.151 114 K C -0.089 176.505 176.600 -0.010 0.000 1.459 114 K CA 0.796 57.064 56.287 -0.032 0.000 1.096 114 K CB -1.260 31.217 32.500 -0.039 0.000 1.331 114 K HN 2.252 nan 8.250 nan 0.000 0.480 115 L N 1.230 122.447 121.223 -0.009 0.000 2.617 115 L HA 0.721 5.097 4.340 0.060 0.000 0.259 115 L C -2.901 173.976 176.870 0.013 0.000 0.995 115 L CA -1.370 53.481 54.840 0.018 0.000 0.899 115 L CB 1.182 43.261 42.059 0.033 0.000 1.181 115 L HN 0.049 nan 8.230 nan 0.000 0.437 116 P HA 0.407 nan 4.420 nan 0.000 0.256 116 P C 0.798 178.110 177.300 0.019 0.000 1.688 116 P CA 1.280 64.378 63.100 -0.003 0.000 1.162 116 P CB 0.483 32.164 31.700 -0.031 0.000 1.870 117 G N 2.060 110.887 108.800 0.045 0.000 3.609 117 G HA2 -0.134 3.862 3.960 0.060 0.000 0.219 117 G HA3 -0.134 3.862 3.960 0.060 0.000 0.219 117 G C -0.277 174.686 174.900 0.105 0.000 0.951 117 G CA -0.396 44.744 45.100 0.067 0.000 0.867 117 G HN 0.467 nan 8.290 nan 0.000 0.478 118 D N 2.339 122.809 120.400 0.116 0.000 2.441 118 D HA 0.569 5.245 4.640 0.060 0.000 0.221 118 D C 0.442 176.904 176.300 0.269 0.000 1.156 118 D CA 0.511 54.620 54.000 0.180 0.000 0.896 118 D CB 0.671 41.573 40.800 0.170 0.000 1.028 118 D HN 0.654 nan 8.370 nan 0.000 0.509 119 K N 0.923 121.497 120.400 0.290 0.000 2.156 119 K HA 0.827 5.183 4.320 0.060 0.000 0.250 119 K C 0.251 177.059 176.600 0.346 0.000 0.955 119 K CA -0.448 56.050 56.287 0.352 0.000 0.855 119 K CB 1.692 34.325 32.500 0.223 0.000 1.101 119 K HN 0.454 nan 8.250 nan 0.000 0.434 120 G N -0.206 108.732 108.800 0.230 0.000 2.694 120 G HA2 0.538 4.534 3.960 0.060 0.000 0.290 120 G HA3 0.538 4.534 3.960 0.060 0.000 0.290 120 G C -1.151 173.468 174.900 -0.469 0.000 1.386 120 G CA -0.779 44.136 45.100 -0.308 0.000 0.872 120 G HN 0.827 nan 8.290 nan 0.000 0.475 121 L N 0.346 121.078 121.223 -0.819 0.000 2.462 121 L HA 0.605 4.981 4.340 0.060 0.000 0.272 121 L C -0.093 176.697 176.870 -0.132 0.000 1.166 121 L CA -0.333 54.114 54.840 -0.656 0.000 0.880 121 L CB 0.292 41.756 42.059 -0.991 0.000 1.142 121 L HN 0.596 nan 8.230 nan 0.000 0.473 122 V N 5.361 125.329 119.914 0.090 0.000 2.638 122 V HA 0.392 4.548 4.120 0.060 0.000 0.306 122 V C -0.488 175.769 176.094 0.272 0.000 1.052 122 V CA -0.877 61.589 62.300 0.276 0.000 0.885 122 V CB 1.886 33.880 31.823 0.285 0.000 0.999 122 V HN 0.688 nan 8.190 nan 0.000 0.424 123 L N 4.543 125.929 121.223 0.273 0.000 2.476 123 L HA 0.860 5.236 4.340 0.060 0.000 0.255 123 L C 0.281 177.084 176.870 -0.111 0.000 1.218 123 L CA 0.015 54.768 54.840 -0.145 0.000 0.819 123 L CB 1.133 43.130 42.059 -0.103 0.000 1.119 123 L HN 0.869 nan 8.230 nan 0.000 0.485 124 M N 1.935 121.394 119.600 -0.235 0.000 2.659 124 M HA 0.472 4.988 4.480 0.060 0.000 0.164 124 M C -1.141 175.070 176.300 -0.148 0.000 0.989 124 M CA -0.273 54.950 55.300 -0.129 0.000 0.803 124 M CB 0.311 32.866 32.600 -0.074 0.000 3.145 124 M HN 0.474 nan 8.290 nan 0.000 0.350 125 S N 0.530 116.152 115.700 -0.130 0.000 4.107 125 S HA 0.598 5.104 4.470 0.060 0.000 0.275 125 S C -0.013 174.532 174.600 -0.092 0.000 1.010 125 S CA -0.618 57.517 58.200 -0.108 0.000 1.267 125 S CB 1.283 64.402 63.200 -0.135 0.000 1.820 125 S HN 0.677 nan 8.310 nan 0.000 0.449 126 R N -0.362 120.086 120.500 -0.085 0.000 2.246 126 R HA 0.268 4.644 4.340 0.060 0.000 0.080 126 R C 0.917 177.189 176.300 -0.047 0.000 0.556 126 R CA 1.005 57.038 56.100 -0.111 0.000 1.118 126 R CB -1.039 29.209 30.300 -0.088 0.000 1.062 126 R HN 0.529 nan 8.270 nan 0.000 0.514 127 A N 1.338 124.172 122.820 0.024 0.000 1.832 127 A HA 0.132 4.488 4.320 0.060 0.000 0.214 127 A C 0.631 178.415 177.584 0.334 0.000 1.204 127 A CA 1.749 53.865 52.037 0.133 0.000 0.606 127 A CB 0.070 19.108 19.000 0.063 0.000 0.849 127 A HN 0.123 nan 8.150 nan 0.000 0.445 128 K N -2.838 117.709 120.400 0.245 0.000 1.999 128 K HA 0.114 4.470 4.320 0.060 0.000 0.389 128 K C -0.143 176.554 176.600 0.162 0.000 1.811 128 K CA 0.698 57.193 56.287 0.346 0.000 1.124 128 K CB -1.193 31.479 32.500 0.287 0.000 1.383 128 K HN 0.657 nan 8.250 nan 0.000 0.445 129 H N 2.387 121.491 119.070 0.057 0.000 2.606 129 H HA -0.024 4.568 4.556 0.060 0.000 0.283 129 H C 0.339 175.850 175.328 0.305 0.000 1.084 129 H CA 0.989 57.013 56.048 -0.039 0.000 1.191 129 H CB -0.840 28.587 29.762 -0.558 0.000 1.289 129 H HN 0.592 nan 8.280 nan 0.000 0.628 130 H N 0.315 119.439 119.070 0.090 0.000 4.637 130 H HA 0.303 4.895 4.556 0.060 0.000 0.182 130 H C 0.477 175.808 175.328 0.006 0.000 0.980 130 H CA 0.155 56.193 56.048 -0.017 0.000 1.427 130 H CB -0.949 28.774 29.762 -0.065 0.000 1.639 130 H HN 0.860 nan 8.280 nan 0.000 0.839 131 A N 3.538 126.524 122.820 0.277 0.000 4.047 131 A HA 0.360 4.716 4.320 0.060 0.000 0.273 131 A C -0.410 177.243 177.584 0.115 0.000 1.016 131 A CA -0.334 51.831 52.037 0.213 0.000 0.565 131 A CB -0.068 19.114 19.000 0.304 0.000 1.701 131 A HN 0.604 nan 8.150 nan 0.000 0.814 132 I N -0.685 119.880 120.570 -0.008 0.000 7.657 132 I HA 0.076 4.282 4.170 0.060 0.000 0.126 132 I C 0.250 176.413 176.117 0.078 0.000 1.596 132 I CA 2.059 63.237 61.300 -0.203 0.000 2.339 132 I CB -0.214 37.128 38.000 -1.097 0.000 3.233 132 I HN 2.444 nan 8.210 nan 0.000 0.252 133 S N 3.127 118.922 115.700 0.159 0.000 2.655 133 S HA 0.989 5.495 4.470 0.060 0.000 0.263 133 S C -0.983 173.397 174.600 -0.367 0.000 1.091 133 S CA -0.399 57.768 58.200 -0.055 0.000 0.865 133 S CB 1.047 64.161 63.200 -0.144 0.000 1.146 133 S HN 2.352 nan 8.310 nan 0.000 0.482 134 A N 0.758 123.224 122.820 -0.590 0.000 2.582 134 A HA 0.688 5.044 4.320 0.060 0.000 0.297 134 A C -1.167 176.186 177.584 -0.384 0.000 1.059 134 A CA -0.829 50.825 52.037 -0.640 0.000 0.705 134 A CB 1.017 19.277 19.000 -1.234 0.000 1.279 134 A HN 1.223 nan 8.150 nan 0.000 0.404 135 K N 2.846 123.100 120.400 -0.244 0.000 2.270 135 K HA 0.615 4.971 4.320 0.060 0.000 0.276 135 K C -0.114 176.462 176.600 -0.040 0.000 1.023 135 K CA -0.547 55.653 56.287 -0.146 0.000 0.955 135 K CB 0.609 33.038 32.500 -0.118 0.000 0.975 135 K HN 0.548 nan 8.250 nan 0.000 0.471 136 L N 1.703 122.925 121.223 -0.002 0.000 2.367 136 L HA -0.105 4.271 4.340 0.060 0.000 0.215 136 L C 1.571 178.479 176.870 0.062 0.000 1.197 136 L CA -0.018 54.902 54.840 0.134 0.000 0.836 136 L CB -0.165 41.915 42.059 0.035 0.000 1.242 136 L HN 0.941 nan 8.230 nan 0.000 0.553 137 N N -1.009 117.736 118.700 0.074 0.000 2.415 137 N HA 0.072 4.848 4.740 0.060 0.000 0.174 137 N C -0.159 175.345 175.510 -0.010 0.000 1.048 137 N CA 0.722 53.763 53.050 -0.014 0.000 0.895 137 N CB 0.223 38.676 38.487 -0.057 0.000 1.036 137 N HN 0.481 nan 8.380 nan 0.000 0.449 138 K N 0.357 120.787 120.400 0.051 0.000 2.575 138 K HA 0.477 4.833 4.320 0.060 0.000 0.255 138 K C -3.234 173.417 176.600 0.085 0.000 0.953 138 K CA -1.501 54.801 56.287 0.026 0.000 0.840 138 K CB 0.293 32.762 32.500 -0.053 0.000 1.303 138 K HN -0.038 nan 8.250 nan 0.000 0.438 139 P HA -0.047 nan 4.420 nan 0.000 0.257 139 P C -0.600 176.643 177.300 -0.096 0.000 1.153 139 P CA 0.103 63.142 63.100 -0.103 0.000 0.762 139 P CB -0.111 31.545 31.700 -0.075 0.000 0.743 140 F N 5.195 124.750 119.950 -0.658 0.000 2.413 140 F HA 0.478 5.039 4.527 0.056 0.000 0.359 140 F C -0.117 175.299 175.800 -0.639 0.000 1.122 140 F CA -0.572 56.914 58.000 -0.857 0.000 1.160 140 F CB -0.167 37.787 39.000 -1.744 0.000 1.146 140 F HN 0.111 nan 8.300 nan 0.000 0.514 141 L N 5.531 126.434 121.223 -0.534 0.000 2.343 141 L HA 0.556 4.932 4.340 0.060 0.000 0.275 141 L C -0.831 175.741 176.870 -0.497 0.000 1.056 141 L CA -0.748 53.915 54.840 -0.295 0.000 0.804 141 L CB 0.471 42.441 42.059 -0.148 0.000 1.203 141 L HN 0.648 nan 8.230 nan 0.000 0.440 142 F N 3.476 123.375 119.950 -0.085 0.000 2.573 142 F HA 0.336 4.898 4.527 0.058 0.000 0.349 142 F C 0.809 176.625 175.800 0.027 0.000 1.213 142 F CA -0.350 57.544 58.000 -0.176 0.000 1.300 142 F CB 0.018 38.749 39.000 -0.450 0.000 1.661 142 F HN 0.845 nan 8.300 nan 0.000 0.616 143 D N -0.566 119.974 120.400 0.234 0.000 3.041 143 D HA 0.196 4.872 4.640 0.060 0.000 0.201 143 D C 1.239 177.701 176.300 0.271 0.000 1.432 143 D CA 0.308 54.470 54.000 0.270 0.000 1.469 143 D CB -0.624 40.243 40.800 0.112 0.000 1.051 143 D HN 0.113 nan 8.370 nan 0.000 0.203 144 T N -1.135 113.492 114.554 0.122 0.000 3.256 144 T HA 0.625 5.011 4.350 0.060 0.000 0.237 144 T C 0.245 174.981 174.700 0.060 0.000 0.908 144 T CA 0.227 62.374 62.100 0.078 0.000 0.966 144 T CB -1.074 67.815 68.868 0.036 0.000 1.134 144 T HN 0.643 nan 8.240 nan 0.000 0.573 145 K N 1.882 122.353 120.400 0.119 0.000 2.592 145 K HA 0.702 5.058 4.320 0.060 0.000 0.259 145 K C -3.578 173.191 176.600 0.282 0.000 0.937 145 K CA -1.213 55.142 56.287 0.114 0.000 0.874 145 K CB 0.748 33.265 32.500 0.028 0.000 1.339 145 K HN 0.145 nan 8.250 nan 0.000 0.425 146 P HA 0.632 nan 4.420 nan 0.000 0.277 146 P C -0.762 176.860 177.300 0.537 0.000 1.271 146 P CA -0.613 62.721 63.100 0.390 0.000 0.795 146 P CB 0.974 32.781 31.700 0.178 0.000 1.101 147 L N 0.973 122.528 121.223 0.553 0.000 2.309 147 L HA 0.562 4.938 4.340 0.060 0.000 0.282 147 L C -1.021 175.911 176.870 0.103 0.000 1.036 147 L CA -0.413 54.597 54.840 0.282 0.000 0.806 147 L CB 0.394 42.448 42.059 -0.009 0.000 1.220 147 L HN 0.131 nan 8.230 nan 0.000 0.429 148 I N 5.880 126.467 120.570 0.030 0.000 2.534 148 I HA 0.552 4.758 4.170 0.060 0.000 0.286 148 I C -0.841 175.244 176.117 -0.053 0.000 1.094 148 I CA -0.390 60.910 61.300 0.000 0.000 1.055 148 I CB 1.965 40.016 38.000 0.085 0.000 1.225 148 I HN 0.440 nan 8.210 nan 0.000 0.435 149 V N 6.423 126.259 119.914 -0.129 0.000 2.789 149 V HA 0.843 4.999 4.120 0.060 0.000 0.311 149 V C -1.487 174.635 176.094 0.046 0.000 1.073 149 V CA -0.032 62.224 62.300 -0.073 0.000 0.921 149 V CB 2.045 33.747 31.823 -0.201 0.000 1.009 149 V HN 0.904 nan 8.190 nan 0.000 0.426 150 Q N 4.782 124.723 119.800 0.234 0.000 2.378 150 Q HA 0.473 4.849 4.340 0.060 0.000 0.262 150 Q C -2.389 173.894 176.000 0.471 0.000 0.978 150 Q CA -0.617 55.397 55.803 0.352 0.000 0.918 150 Q CB 2.374 31.245 28.738 0.222 0.000 1.415 150 Q HN 1.144 nan 8.270 nan 0.000 0.409 151 Y N 0.234 120.678 120.300 0.240 0.000 2.818 151 Y HA 0.743 5.330 4.550 0.061 0.000 0.322 151 Y C -1.558 174.392 175.900 0.083 0.000 1.323 151 Y CA -1.167 56.991 58.100 0.097 0.000 1.090 151 Y CB 0.990 39.418 38.460 -0.053 0.000 1.328 151 Y HN 0.628 nan 8.280 nan 0.000 0.482 152 E N 0.956 121.099 120.200 -0.095 0.000 2.317 152 E HA 0.697 5.083 4.350 0.060 0.000 0.270 152 E C -1.828 174.666 176.600 -0.177 0.000 0.885 152 E CA -1.197 55.106 56.400 -0.161 0.000 0.760 152 E CB 3.105 32.752 29.700 -0.089 0.000 1.227 152 E HN 0.663 nan 8.360 nan 0.000 0.434 153 V N 1.169 120.961 119.914 -0.202 0.000 3.167 153 V HA 0.654 4.810 4.120 0.060 0.000 0.310 153 V C -1.681 174.180 176.094 -0.388 0.000 1.207 153 V CA -0.740 61.270 62.300 -0.482 0.000 1.059 153 V CB 2.258 33.651 31.823 -0.716 0.000 1.079 153 V HN 0.984 nan 8.190 nan 0.000 0.446 154 N N 2.142 120.494 118.700 -0.580 0.000 3.304 154 N HA 0.222 4.998 4.740 0.060 0.000 0.187 154 N C -1.451 173.892 175.510 -0.279 0.000 1.482 154 N CA -0.559 52.290 53.050 -0.335 0.000 0.785 154 N CB 0.120 38.546 38.487 -0.101 0.000 1.619 154 N HN 0.475 nan 8.380 nan 0.000 0.624 155 F N 1.934 121.877 119.950 -0.012 0.000 2.411 155 F HA 0.012 4.574 4.527 0.059 0.000 0.305 155 F C 2.257 178.071 175.800 0.023 0.000 1.244 155 F CA 0.784 58.796 58.000 0.019 0.000 0.927 155 F CB -0.841 38.209 39.000 0.083 0.000 1.229 155 F HN 0.571 nan 8.300 nan 0.000 0.612 156 Q N 2.065 121.918 119.800 0.088 0.000 2.217 156 Q HA -0.279 4.097 4.340 0.060 0.000 0.209 156 Q C 1.348 177.388 176.000 0.067 0.000 0.988 156 Q CA 2.315 58.142 55.803 0.040 0.000 0.878 156 Q CB -0.986 27.741 28.738 -0.018 0.000 0.909 156 Q HN 0.749 nan 8.270 nan 0.000 0.424 157 N N -1.032 117.725 118.700 0.096 0.000 2.238 157 N HA 0.452 5.228 4.740 0.060 0.000 0.222 157 N C 0.322 175.894 175.510 0.103 0.000 1.133 157 N CA 0.544 53.638 53.050 0.075 0.000 0.854 157 N CB 1.132 39.648 38.487 0.048 0.000 1.041 157 N HN 0.770 nan 8.380 nan 0.000 0.510 158 G N 1.361 110.265 108.800 0.173 0.000 3.293 158 G HA2 -0.241 3.755 3.960 0.060 0.000 0.683 158 G HA3 -0.241 3.755 3.960 0.060 0.000 0.683 158 G C -0.261 174.693 174.900 0.090 0.000 1.352 158 G CA -0.384 44.814 45.100 0.164 0.000 1.179 158 G HN 0.270 nan 8.290 nan 0.000 0.590 159 I N -0.345 120.210 120.570 -0.025 0.000 2.325 159 I HA 0.495 4.701 4.170 0.060 0.000 0.291 159 I C 0.944 176.994 176.117 -0.112 0.000 1.019 159 I CA -0.767 60.477 61.300 -0.094 0.000 1.302 159 I CB 1.083 38.927 38.000 -0.260 0.000 1.401 159 I HN 0.700 nan 8.210 nan 0.000 0.485 160 E N 3.613 123.756 120.200 -0.095 0.000 2.008 160 E HA -0.031 4.355 4.350 0.060 0.000 0.191 160 E C 0.159 176.664 176.600 -0.157 0.000 0.986 160 E CA 1.324 57.658 56.400 -0.109 0.000 0.807 160 E CB 0.114 29.754 29.700 -0.099 0.000 0.766 160 E HN 0.753 nan 8.360 nan 0.000 0.450 161 C N 0.304 119.509 119.300 -0.159 0.000 2.887 161 C HA 0.758 5.254 4.460 0.060 0.000 0.379 161 C C -0.069 174.826 174.990 -0.158 0.000 1.064 161 C CA -0.019 58.905 59.018 -0.157 0.000 1.282 161 C CB 0.353 28.014 27.740 -0.133 0.000 1.749 161 C HN 0.459 nan 8.230 nan 0.000 0.489 162 G N 2.626 111.388 108.800 -0.063 0.000 2.554 162 G HA2 0.839 4.835 3.960 0.060 0.000 0.306 162 G HA3 0.839 4.835 3.960 0.060 0.000 0.306 162 G C -0.720 174.307 174.900 0.211 0.000 1.320 162 G CA 0.048 45.166 45.100 0.030 0.000 0.800 162 G HN 1.701 nan 8.290 nan 0.000 0.481 163 G N -1.948 107.061 108.800 0.347 0.000 2.667 163 G HA2 0.740 4.736 3.960 0.060 0.000 0.298 163 G HA3 0.740 4.736 3.960 0.060 0.000 0.298 163 G C -0.506 174.693 174.900 0.499 0.000 1.377 163 G CA 0.361 45.786 45.100 0.542 0.000 0.964 163 G HN 1.770 nan 8.290 nan 0.000 0.493 164 A N 0.834 123.995 122.820 0.569 0.000 3.292 164 A HA 0.584 4.940 4.320 0.060 0.000 0.231 164 A C -0.505 177.349 177.584 0.448 0.000 0.952 164 A CA -0.585 51.748 52.037 0.493 0.000 1.044 164 A CB -0.482 18.769 19.000 0.419 0.000 1.236 164 A HN 1.101 nan 8.150 nan 0.000 0.525 165 Y N -2.385 118.044 120.300 0.215 0.000 2.432 165 Y HA 0.808 5.393 4.550 0.058 0.000 0.322 165 Y C 0.017 175.918 175.900 0.001 0.000 1.246 165 Y CA -1.878 56.281 58.100 0.099 0.000 1.268 165 Y CB 0.301 38.762 38.460 0.002 0.000 1.276 165 Y HN -0.057 nan 8.280 nan 0.000 0.499 166 V N 1.522 121.419 119.914 -0.029 0.000 2.973 166 V HA 0.441 4.597 4.120 0.060 0.000 0.314 166 V C -0.594 175.407 176.094 -0.155 0.000 1.066 166 V CA -1.053 61.106 62.300 -0.234 0.000 1.021 166 V CB 1.697 33.294 31.823 -0.376 0.000 1.076 166 V HN 0.797 nan 8.190 nan 0.000 0.462 167 K N 2.629 122.889 120.400 -0.233 0.000 2.507 167 K HA 0.521 4.877 4.320 0.060 0.000 0.252 167 K C -1.339 175.077 176.600 -0.306 0.000 0.943 167 K CA -0.439 55.685 56.287 -0.271 0.000 0.808 167 K CB 1.228 33.627 32.500 -0.168 0.000 1.142 167 K HN 0.568 nan 8.250 nan 0.000 0.426 168 L N 6.172 127.162 121.223 -0.388 0.000 2.358 168 L HA 0.245 4.621 4.340 0.060 0.000 0.274 168 L C -0.504 176.216 176.870 -0.250 0.000 1.136 168 L CA -1.094 53.435 54.840 -0.519 0.000 0.970 168 L CB 0.055 41.474 42.059 -1.068 0.000 1.314 168 L HN 0.486 nan 8.230 nan 0.000 0.427 169 L N 1.993 123.112 121.223 -0.174 0.000 2.667 169 L HA -0.061 4.315 4.340 0.060 0.000 0.278 169 L C 1.133 178.015 176.870 0.020 0.000 1.217 169 L CA 0.801 55.574 54.840 -0.111 0.000 0.935 169 L CB -0.504 41.383 42.059 -0.286 0.000 1.193 169 L HN 0.492 nan 8.230 nan 0.000 0.493 170 S N 3.048 118.767 115.700 0.032 0.000 2.598 170 S HA 0.122 4.628 4.470 0.060 0.000 0.256 170 S C 0.527 175.158 174.600 0.051 0.000 1.350 170 S CA -0.444 57.798 58.200 0.071 0.000 0.984 170 S CB 0.589 63.776 63.200 -0.022 0.000 0.930 170 S HN 0.536 nan 8.310 nan 0.000 0.577 171 K N 0.248 120.686 120.400 0.063 0.000 2.098 171 K HA 0.473 4.829 4.320 0.060 0.000 0.257 171 K C -0.410 176.200 176.600 0.016 0.000 0.999 171 K CA -0.086 56.217 56.287 0.026 0.000 0.924 171 K CB 1.065 33.581 32.500 0.027 0.000 1.028 171 K HN 0.612 nan 8.250 nan 0.000 0.466 172 T N 1.572 116.127 114.554 0.002 0.000 2.770 172 T HA 0.204 4.590 4.350 0.060 0.000 0.323 172 T C -2.155 172.542 174.700 -0.006 0.000 1.683 172 T CA -1.031 61.072 62.100 0.004 0.000 1.024 172 T CB 0.995 69.866 68.868 0.005 0.000 1.557 172 T HN 0.613 nan 8.240 nan 0.000 0.494 173 P HA 0.016 nan 4.420 nan 0.000 0.203 173 P C 0.272 177.563 177.300 -0.014 0.000 1.087 173 P CA 1.708 64.803 63.100 -0.008 0.000 0.952 173 P CB -0.337 31.360 31.700 -0.005 0.000 0.758 174 E N 1.195 121.388 120.200 -0.012 0.000 2.134 174 E HA 0.504 4.890 4.350 0.060 0.000 0.278 174 E C 0.142 176.732 176.600 -0.018 0.000 0.959 174 E CA -0.756 55.635 56.400 -0.016 0.000 0.783 174 E CB -0.128 29.566 29.700 -0.011 0.000 1.095 174 E HN 0.466 nan 8.360 nan 0.000 0.399 175 L N -0.071 121.134 121.223 -0.030 0.000 2.475 175 L HA 0.456 4.832 4.340 0.060 0.000 0.253 175 L C -0.500 176.344 176.870 -0.043 0.000 1.137 175 L CA -1.141 53.674 54.840 -0.042 0.000 1.058 175 L CB -0.275 41.744 42.059 -0.066 0.000 1.382 175 L HN 0.281 nan 8.230 nan 0.000 0.416 176 N N 2.428 121.117 118.700 -0.019 0.000 2.383 176 N HA 0.048 4.824 4.740 0.060 0.000 0.295 176 N C 1.087 176.592 175.510 -0.009 0.000 1.281 176 N CA 0.039 53.085 53.050 -0.007 0.000 1.048 176 N CB 0.365 38.859 38.487 0.013 0.000 1.455 176 N HN 0.639 nan 8.380 nan 0.000 0.488 177 L N 1.209 122.408 121.223 -0.039 0.000 1.943 177 L HA -0.276 4.100 4.340 0.060 0.000 0.215 177 L C 1.906 178.797 176.870 0.036 0.000 1.074 177 L CA 1.832 56.635 54.840 -0.061 0.000 0.759 177 L CB -0.618 41.386 42.059 -0.091 0.000 0.888 177 L HN 0.535 nan 8.230 nan 0.000 0.433 178 D N -1.092 119.331 120.400 0.038 0.000 2.382 178 D HA -0.316 4.360 4.640 0.060 0.000 0.194 178 D C 1.812 178.170 176.300 0.097 0.000 1.026 178 D CA 1.417 55.456 54.000 0.066 0.000 0.913 178 D CB -0.468 40.355 40.800 0.039 0.000 0.894 178 D HN 0.249 nan 8.370 nan 0.000 0.453 179 Q N -1.040 118.821 119.800 0.101 0.000 2.228 179 Q HA 0.076 4.452 4.340 0.060 0.000 0.211 179 Q C -0.192 175.960 176.000 0.253 0.000 0.890 179 Q CA -0.479 55.401 55.803 0.128 0.000 0.953 179 Q CB -0.517 28.274 28.738 0.089 0.000 1.053 179 Q HN 0.327 nan 8.270 nan 0.000 0.471 180 F N 2.708 122.702 119.950 0.074 0.000 2.411 180 F HA -0.130 4.432 4.527 0.059 0.000 0.305 180 F C 0.723 176.664 175.800 0.235 0.000 1.244 180 F CA -0.025 58.045 58.000 0.116 0.000 0.927 180 F CB -1.071 37.981 39.000 0.086 0.000 1.229 180 F HN 0.228 nan 8.300 nan 0.000 0.612 181 H N 2.535 121.871 119.070 0.444 0.000 2.326 181 H HA 0.083 4.676 4.556 0.061 0.000 0.358 181 H C 1.224 176.716 175.328 0.273 0.000 1.834 181 H CA 0.828 57.055 56.048 0.298 0.000 1.427 181 H CB 0.470 30.346 29.762 0.189 0.000 1.638 181 H HN 0.507 nan 8.280 nan 0.000 0.567 182 D N -1.008 118.987 120.400 -0.675 0.000 2.277 182 D HA -0.026 4.650 4.640 0.060 0.000 0.209 182 D C 0.682 176.579 176.300 -0.672 0.000 0.970 182 D CA 0.332 53.972 54.000 -0.599 0.000 0.874 182 D CB 0.170 40.769 40.800 -0.334 0.000 0.982 182 D HN 0.315 nan 8.370 nan 0.000 0.504 183 K N 0.273 119.816 120.400 -1.429 0.000 2.675 183 K HA 0.250 4.606 4.320 0.060 0.000 0.213 183 K C -0.672 175.871 176.600 -0.096 0.000 1.074 183 K CA -0.136 55.921 56.287 -0.383 0.000 1.172 183 K CB 0.685 33.269 32.500 0.141 0.000 0.927 183 K HN 0.016 nan 8.250 nan 0.000 0.471 184 T N 3.922 118.429 114.554 -0.077 0.000 2.888 184 T HA 0.089 4.475 4.350 0.060 0.000 0.301 184 T C -2.340 172.399 174.700 0.064 0.000 1.001 184 T CA -1.061 61.128 62.100 0.150 0.000 1.147 184 T CB 0.574 69.615 68.868 0.288 0.000 0.931 184 T HN 0.157 nan 8.240 nan 0.000 0.541 185 P HA 0.196 nan 4.420 nan 0.000 0.276 185 P C -1.217 175.995 177.300 -0.145 0.000 1.243 185 P CA -0.289 62.697 63.100 -0.190 0.000 0.768 185 P CB 0.293 31.903 31.700 -0.150 0.000 0.856 186 Y N -0.195 120.017 120.300 -0.148 0.000 2.686 186 Y HA 0.641 5.227 4.550 0.060 0.000 0.330 186 Y C 1.038 176.814 175.900 -0.207 0.000 1.082 186 Y CA -0.953 57.053 58.100 -0.156 0.000 1.158 186 Y CB -0.010 38.373 38.460 -0.129 0.000 1.333 186 Y HN 0.165 nan 8.280 nan 0.000 0.519 187 T N 0.397 115.026 114.554 0.124 0.000 3.056 187 T HA 0.400 4.786 4.350 0.060 0.000 0.241 187 T C 0.081 174.823 174.700 0.070 0.000 1.006 187 T CA 0.596 62.692 62.100 -0.007 0.000 1.115 187 T CB 0.116 68.999 68.868 0.025 0.000 0.939 187 T HN 0.498 nan 8.240 nan 0.000 0.462 188 I N 0.778 121.374 120.570 0.043 0.000 2.802 188 I HA 0.485 4.691 4.170 0.060 0.000 0.298 188 I C -1.153 174.836 176.117 -0.213 0.000 1.176 188 I CA -0.880 60.393 61.300 -0.046 0.000 1.025 188 I CB 2.863 40.744 38.000 -0.199 0.000 1.243 188 I HN 0.099 nan 8.210 nan 0.000 0.424 189 M N 6.098 125.585 119.600 -0.188 0.000 2.535 189 M HA 0.668 5.184 4.480 0.060 0.000 0.314 189 M C -2.138 174.174 176.300 0.019 0.000 1.153 189 M CA -0.594 54.557 55.300 -0.249 0.000 0.924 189 M CB 2.561 34.927 32.600 -0.391 0.000 1.710 189 M HN 0.571 nan 8.290 nan 0.000 0.451 190 F N 3.127 123.021 119.950 -0.092 0.000 2.660 190 F HA 0.635 5.196 4.527 0.058 0.000 0.320 190 F C -0.919 174.968 175.800 0.145 0.000 1.099 190 F CA 0.676 58.659 58.000 -0.028 0.000 1.061 190 F CB 0.964 39.844 39.000 -0.200 0.000 1.300 190 F HN 0.879 nan 8.300 nan 0.000 0.479 191 G N 4.366 112.691 108.800 -0.791 0.000 2.361 191 G HA2 0.281 4.277 3.960 0.060 0.000 0.331 191 G HA3 0.281 4.277 3.960 0.060 0.000 0.331 191 G C -3.555 171.160 174.900 -0.308 0.000 1.324 191 G CA -0.619 44.014 45.100 -0.779 0.000 0.984 191 G HN 0.480 nan 8.290 nan 0.000 0.586 192 P HA 0.448 nan 4.420 nan 0.000 0.271 192 P C -1.073 176.417 177.300 0.316 0.000 1.218 192 P CA 0.536 63.608 63.100 -0.047 0.000 0.780 192 P CB 1.705 33.212 31.700 -0.321 0.000 0.901 193 D N 0.581 121.226 120.400 0.409 0.000 2.769 193 D HA 0.558 5.234 4.640 0.060 0.000 0.219 193 D C -1.420 174.985 176.300 0.175 0.000 1.245 193 D CA -0.099 54.105 54.000 0.341 0.000 0.801 193 D CB 1.251 42.197 40.800 0.242 0.000 1.598 193 D HN 0.412 nan 8.370 nan 0.000 0.485 194 K N 0.941 121.347 120.400 0.010 0.000 2.606 194 K HA 0.611 4.967 4.320 0.060 0.000 0.259 194 K C -1.512 174.895 176.600 -0.320 0.000 1.001 194 K CA -0.542 55.533 56.287 -0.353 0.000 0.881 194 K CB 0.558 32.527 32.500 -0.885 0.000 1.288 194 K HN 0.633 nan 8.250 nan 0.000 0.452 195 C N 1.702 120.835 119.300 -0.277 0.000 2.345 195 C HA 0.875 5.371 4.460 0.060 0.000 0.323 195 C C 1.911 176.752 174.990 -0.249 0.000 1.276 195 C CA 1.598 60.496 59.018 -0.199 0.000 1.543 195 C CB -0.046 27.652 27.740 -0.070 0.000 2.211 195 C HN 2.255 nan 8.230 nan 0.000 0.493 196 G N 4.518 113.182 108.800 -0.227 0.000 4.300 196 G HA2 -0.301 3.695 3.960 0.060 0.000 0.222 196 G HA3 -0.301 3.695 3.960 0.060 0.000 0.222 196 G C 0.315 175.059 174.900 -0.259 0.000 1.344 196 G CA 1.351 46.336 45.100 -0.191 0.000 1.014 196 G HN 1.188 nan 8.290 nan 0.000 0.641 197 E N -0.636 119.349 120.200 -0.359 0.000 3.565 197 E HA 0.217 4.603 4.350 0.060 0.000 0.178 197 E C 0.209 176.583 176.600 -0.377 0.000 1.028 197 E CA 0.735 56.910 56.400 -0.374 0.000 1.519 197 E CB -0.360 29.296 29.700 -0.074 0.000 1.134 197 E HN 0.249 nan 8.360 nan 0.000 0.368 198 D N -0.561 119.483 120.400 -0.594 0.000 2.431 198 D HA 0.003 4.679 4.640 0.060 0.000 0.227 198 D C -0.402 175.716 176.300 -0.305 0.000 1.030 198 D CA 0.329 54.134 54.000 -0.326 0.000 0.897 198 D CB 0.265 40.928 40.800 -0.229 0.000 1.058 198 D HN 0.237 nan 8.370 nan 0.000 0.500 199 Y N -0.295 119.773 120.300 -0.387 0.000 2.845 199 Y HA -0.194 4.392 4.550 0.060 0.000 0.144 199 Y C 0.489 176.249 175.900 -0.233 0.000 1.742 199 Y CA 0.706 58.446 58.100 -0.600 0.000 1.074 199 Y CB -2.009 36.116 38.460 -0.559 0.000 1.682 199 Y HN -0.004 nan 8.280 nan 0.000 0.320 200 K N 2.490 122.854 120.400 -0.061 0.000 2.259 200 K HA 0.895 5.251 4.320 0.060 0.000 0.249 200 K C -0.955 175.655 176.600 0.016 0.000 0.942 200 K CA -0.687 55.553 56.287 -0.078 0.000 0.816 200 K CB 2.210 34.516 32.500 -0.324 0.000 1.155 200 K HN 0.710 nan 8.250 nan 0.000 0.428 201 L N 2.787 123.978 121.223 -0.053 0.000 2.401 201 L HA 0.384 4.760 4.340 0.060 0.000 0.263 201 L C -0.320 176.518 176.870 -0.053 0.000 1.004 201 L CA -0.412 54.410 54.840 -0.030 0.000 0.881 201 L CB 0.510 42.605 42.059 0.059 0.000 1.219 201 L HN 0.842 nan 8.230 nan 0.000 0.441 202 H N 3.380 122.439 119.070 -0.019 0.000 2.639 202 H HA 0.410 5.001 4.556 0.059 0.000 0.373 202 H C -1.104 174.346 175.328 0.202 0.000 1.372 202 H CA 0.192 56.250 56.048 0.016 0.000 1.448 202 H CB 1.216 30.895 29.762 -0.138 0.000 1.544 202 H HN 0.584 nan 8.280 nan 0.000 0.615 203 F N 1.267 121.296 119.950 0.131 0.000 3.362 203 F HA 0.252 4.813 4.527 0.056 0.000 0.360 203 F C -2.204 173.525 175.800 -0.119 0.000 1.163 203 F CA -0.916 57.115 58.000 0.052 0.000 1.359 203 F CB -0.757 38.210 39.000 -0.055 0.000 1.735 203 F HN 0.250 nan 8.300 nan 0.000 0.763 204 I N 6.063 126.872 120.570 0.397 0.000 2.689 204 I HA 0.798 5.004 4.170 0.060 0.000 0.299 204 I C -0.495 175.732 176.117 0.183 0.000 1.059 204 I CA -0.803 60.536 61.300 0.065 0.000 1.055 204 I CB 1.963 39.833 38.000 -0.217 0.000 1.243 204 I HN 0.480 nan 8.210 nan 0.000 0.425 205 F N 3.148 123.152 119.950 0.089 0.000 2.828 205 F HA 0.626 5.189 4.527 0.060 0.000 0.355 205 F C 0.047 175.873 175.800 0.044 0.000 1.200 205 F CA -1.161 56.889 58.000 0.084 0.000 1.062 205 F CB 0.491 39.538 39.000 0.078 0.000 1.351 205 F HN 0.492 nan 8.300 nan 0.000 0.504 206 R N 2.337 122.849 120.500 0.020 0.000 2.502 206 R HA 0.197 4.573 4.340 0.060 0.000 0.292 206 R C -0.706 175.616 176.300 0.038 0.000 0.998 206 R CA 0.129 56.215 56.100 -0.024 0.000 1.056 206 R CB 0.326 30.472 30.300 -0.256 0.000 0.939 206 R HN 0.876 nan 8.270 nan 0.000 0.411 207 H N 1.142 120.235 119.070 0.039 0.000 2.463 207 H HA 0.311 4.903 4.556 0.060 0.000 0.332 207 H C -0.398 175.052 175.328 0.203 0.000 1.127 207 H CA -0.278 55.817 56.048 0.078 0.000 1.238 207 H CB 1.014 30.801 29.762 0.043 0.000 1.478 207 H HN 0.586 nan 8.280 nan 0.000 0.499 208 K N 3.647 123.917 120.400 -0.217 0.000 2.285 208 K HA 0.124 4.480 4.320 0.060 0.000 0.286 208 K C 0.191 176.605 176.600 -0.311 0.000 1.072 208 K CA -0.562 55.611 56.287 -0.191 0.000 0.913 208 K CB -0.132 32.249 32.500 -0.199 0.000 1.067 208 K HN 0.870 nan 8.250 nan 0.000 0.479 209 N N 5.479 124.095 118.700 -0.140 0.000 2.411 209 N HA -0.027 4.749 4.740 0.060 0.000 0.282 209 N C -1.611 173.831 175.510 -0.113 0.000 1.322 209 N CA -1.710 51.307 53.050 -0.055 0.000 0.943 209 N CB 1.075 39.536 38.487 -0.043 0.000 1.266 209 N HN 0.423 nan 8.380 nan 0.000 0.486 210 P HA 0.025 nan 4.420 nan 0.000 0.279 210 P C 0.190 177.461 177.300 -0.049 0.000 1.451 210 P CA 0.727 63.779 63.100 -0.079 0.000 0.783 210 P CB 0.010 31.687 31.700 -0.039 0.000 1.490 211 K N -1.440 118.930 120.400 -0.050 0.000 2.774 211 K HA 0.385 4.741 4.320 0.060 0.000 0.242 211 K C 2.282 178.851 176.600 -0.051 0.000 1.832 211 K CA 0.955 57.219 56.287 -0.038 0.000 1.017 211 K CB -1.590 30.899 32.500 -0.018 0.000 2.161 211 K HN -0.002 nan 8.250 nan 0.000 0.378 212 T N -0.317 114.210 114.554 -0.045 0.000 2.737 212 T HA 0.271 4.657 4.350 0.060 0.000 0.269 212 T C 2.455 177.104 174.700 -0.084 0.000 1.040 212 T CA 3.264 65.334 62.100 -0.051 0.000 1.142 212 T CB -0.794 68.051 68.868 -0.038 0.000 0.861 212 T HN 2.092 nan 8.240 nan 0.000 0.456 213 G N -1.220 107.511 108.800 -0.116 0.000 2.141 213 G HA2 0.268 4.264 3.960 0.060 0.000 0.231 213 G HA3 0.268 4.264 3.960 0.060 0.000 0.231 213 G C 0.396 175.137 174.900 -0.265 0.000 0.984 213 G CA 0.343 45.326 45.100 -0.195 0.000 0.660 213 G HN 1.615 nan 8.290 nan 0.000 0.525 214 V N 0.108 119.923 119.914 -0.166 0.000 2.614 214 V HA 0.588 4.744 4.120 0.060 0.000 0.291 214 V C 0.518 176.551 176.094 -0.102 0.000 1.049 214 V CA -0.710 61.517 62.300 -0.122 0.000 1.038 214 V CB 0.310 32.111 31.823 -0.037 0.000 0.980 214 V HN 0.295 nan 8.190 nan 0.000 0.481 215 Y N 3.662 123.936 120.300 -0.043 0.000 2.613 215 Y HA 0.468 5.055 4.550 0.061 0.000 0.354 215 Y C 0.978 176.863 175.900 -0.025 0.000 1.063 215 Y CA -0.206 57.861 58.100 -0.056 0.000 1.384 215 Y CB 0.097 38.501 38.460 -0.092 0.000 1.199 215 Y HN 0.840 nan 8.280 nan 0.000 0.517 216 E N 3.526 123.847 120.200 0.201 0.000 2.044 216 E HA 0.242 4.628 4.350 0.060 0.000 0.282 216 E C -0.022 176.663 176.600 0.143 0.000 1.031 216 E CA -0.960 55.527 56.400 0.145 0.000 0.824 216 E CB -0.211 nan 29.700 nan 0.000 1.076 216 E HN 0.679 nan 8.360 nan 0.000 0.395 217 E N 0.806 121.075 120.200 0.115 0.000 2.081 217 E HA 0.405 4.791 4.350 0.060 0.000 0.270 217 E C 0.215 176.928 176.600 0.187 0.000 1.180 217 E CA -0.189 56.290 56.400 0.132 0.000 0.926 217 E CB 0.054 29.845 29.700 0.151 0.000 1.035 217 E HN 0.362 nan 8.360 nan 0.000 0.418 218 K N 5.264 125.743 120.400 0.131 0.000 2.262 218 K HA 0.163 4.519 4.320 0.060 0.000 0.282 218 K C -0.475 176.193 176.600 0.113 0.000 1.066 218 K CA -0.406 55.946 56.287 0.109 0.000 0.901 218 K CB 0.081 32.588 32.500 0.012 0.000 1.089 218 K HN 0.622 nan 8.250 nan 0.000 0.476 219 H N 0.189 119.246 119.070 -0.022 0.000 2.211 219 H HA 0.614 5.206 4.556 0.061 0.000 0.327 219 H C 0.028 175.298 175.328 -0.097 0.000 1.722 219 H CA 0.009 56.043 56.048 -0.023 0.000 1.437 219 H CB 1.478 31.258 29.762 0.030 0.000 1.716 219 H HN 0.801 nan 8.280 nan 0.000 0.618 220 A N 0.008 122.862 122.820 0.056 0.000 2.429 220 A HA 0.499 4.855 4.320 0.060 0.000 0.289 220 A C -0.131 177.528 177.584 0.125 0.000 1.043 220 A CA -0.585 51.449 52.037 -0.005 0.000 0.722 220 A CB 0.827 19.637 19.000 -0.318 0.000 1.243 220 A HN 0.768 nan 8.150 nan 0.000 0.415 221 K N 2.106 122.592 120.400 0.143 0.000 2.580 221 K HA 0.165 4.521 4.320 0.060 0.000 0.278 221 K C 0.514 177.195 176.600 0.136 0.000 0.960 221 K CA 0.901 57.263 56.287 0.124 0.000 0.988 221 K CB -0.027 32.534 32.500 0.102 0.000 0.887 221 K HN 0.908 nan 8.250 nan 0.000 0.509 222 R N 1.008 121.568 120.500 0.100 0.000 2.944 222 R HA 0.135 4.511 4.340 0.060 0.000 0.279 222 R C -2.024 174.341 176.300 0.108 0.000 1.048 222 R CA -0.836 55.319 56.100 0.091 0.000 1.196 222 R CB -0.072 30.266 30.300 0.063 0.000 1.134 222 R HN 0.595 nan 8.270 nan 0.000 0.525 223 P HA 0.201 nan 4.420 nan 0.000 0.285 223 P C -1.473 175.877 177.300 0.083 0.000 1.285 223 P CA -0.573 62.592 63.100 0.108 0.000 0.854 223 P CB 0.783 32.556 31.700 0.122 0.000 1.180 224 D N 0.600 121.044 120.400 0.074 0.000 2.456 224 D HA 0.539 5.215 4.640 0.060 0.000 0.219 224 D C -0.374 175.967 176.300 0.068 0.000 1.126 224 D CA 0.374 54.410 54.000 0.059 0.000 0.890 224 D CB 0.094 40.921 40.800 0.045 0.000 1.025 224 D HN 0.508 nan 8.370 nan 0.000 0.511 225 A N 2.423 125.287 122.820 0.074 0.000 1.772 225 A HA 0.132 4.488 4.320 0.060 0.000 0.252 225 A C -1.164 176.482 177.584 0.103 0.000 0.832 225 A CA -0.978 51.112 52.037 0.088 0.000 0.593 225 A CB 0.034 19.104 19.000 0.117 0.000 0.879 225 A HN 0.337 nan 8.150 nan 0.000 0.329 226 D N 0.685 121.131 120.400 0.076 0.000 2.341 226 D HA 0.603 5.279 4.640 0.060 0.000 0.245 226 D C 1.209 177.593 176.300 0.140 0.000 1.106 226 D CA -0.057 53.978 54.000 0.059 0.000 0.905 226 D CB 0.638 41.427 40.800 -0.019 0.000 1.202 226 D HN 0.417 nan 8.370 nan 0.000 0.426 227 L N 2.325 123.651 121.223 0.171 0.000 2.467 227 L HA 0.131 4.507 4.340 0.060 0.000 0.213 227 L C 2.741 179.795 176.870 0.308 0.000 1.053 227 L CA 0.264 55.385 54.840 0.469 0.000 0.847 227 L CB -1.037 41.370 42.059 0.581 0.000 1.075 227 L HN 0.522 nan 8.230 nan 0.000 0.479 228 K N 1.380 121.578 120.400 -0.337 0.000 2.113 228 K HA -0.423 3.933 4.320 0.060 0.000 0.224 228 K C 2.019 178.526 176.600 -0.154 0.000 0.975 228 K CA 3.480 59.221 56.287 -0.911 0.000 0.973 228 K CB -2.660 29.167 32.500 -1.122 0.000 0.867 228 K HN 0.615 nan 8.250 nan 0.000 0.470 229 T N -1.855 112.584 114.554 -0.192 0.000 2.684 229 T HA -0.310 4.076 4.350 0.060 0.000 0.267 229 T C 1.957 176.643 174.700 -0.024 0.000 1.032 229 T CA 2.277 64.276 62.100 -0.168 0.000 1.155 229 T CB -0.859 67.800 68.868 -0.347 0.000 0.857 229 T HN 0.685 nan 8.240 nan 0.000 0.457 230 Y N 0.639 120.999 120.300 0.101 0.000 2.483 230 Y HA 0.192 4.777 4.550 0.058 0.000 0.291 230 Y C 1.709 177.815 175.900 0.344 0.000 1.143 230 Y CA 0.317 58.402 58.100 -0.026 0.000 1.289 230 Y CB -0.575 37.742 38.460 -0.239 0.000 0.983 230 Y HN 0.303 nan 8.280 nan 0.000 0.556 231 F N -2.010 118.143 119.950 0.338 0.000 2.720 231 F HA 0.101 4.665 4.527 0.061 0.000 0.301 231 F C 1.991 177.899 175.800 0.179 0.000 1.103 231 F CA 0.666 58.811 58.000 0.243 0.000 1.291 231 F CB -0.394 38.605 39.000 -0.003 0.000 1.086 231 F HN -0.001 nan 8.300 nan 0.000 0.592 232 T N -3.886 110.869 114.554 0.335 0.000 2.978 232 T HA 0.021 4.407 4.350 0.060 0.000 0.248 232 T C 0.930 175.729 174.700 0.164 0.000 1.018 232 T CA 0.388 62.607 62.100 0.199 0.000 1.026 232 T CB -0.656 68.278 68.868 0.111 0.000 1.032 232 T HN 0.177 nan 8.240 nan 0.000 0.485 233 D N 2.042 122.556 120.400 0.189 0.000 2.490 233 D HA 0.219 4.895 4.640 0.060 0.000 0.255 233 D C 1.123 177.487 176.300 0.106 0.000 1.248 233 D CA 0.455 54.537 54.000 0.136 0.000 0.887 233 D CB -1.055 39.838 40.800 0.155 0.000 0.978 233 D HN 0.508 nan 8.370 nan 0.000 0.491 234 K N -1.164 119.308 120.400 0.119 0.000 3.082 234 K HA -0.174 4.182 4.320 0.060 0.000 0.246 234 K C 0.537 177.136 176.600 -0.001 0.000 0.842 234 K CA 1.834 58.166 56.287 0.075 0.000 0.612 234 K CB -2.571 29.956 32.500 0.045 0.000 1.403 234 K HN 0.955 nan 8.250 nan 0.000 0.484 235 K N 0.416 120.787 120.400 -0.047 0.000 2.376 235 K HA 0.665 5.021 4.320 0.060 0.000 0.257 235 K C 0.156 176.531 176.600 -0.375 0.000 0.939 235 K CA 0.138 56.327 56.287 -0.164 0.000 0.809 235 K CB 1.074 33.492 32.500 -0.136 0.000 1.121 235 K HN 1.013 nan 8.250 nan 0.000 0.425 236 T N 3.252 117.678 114.554 -0.213 0.000 2.738 236 T HA 0.045 4.431 4.350 0.060 0.000 0.277 236 T C -0.074 174.529 174.700 -0.161 0.000 0.981 236 T CA 0.298 62.316 62.100 -0.137 0.000 1.211 236 T CB -0.780 68.121 68.868 0.056 0.000 0.932 236 T HN 0.563 nan 8.240 nan 0.000 0.522 237 H N 3.570 122.650 119.070 0.018 0.000 2.544 237 H HA 0.573 5.164 4.556 0.058 0.000 0.342 237 H C 0.119 175.079 175.328 -0.614 0.000 1.185 237 H CA -0.835 55.100 56.048 -0.188 0.000 1.264 237 H CB 1.634 31.279 29.762 -0.195 0.000 1.607 237 H HN 0.661 nan 8.280 nan 0.000 0.550 238 L N 1.242 121.887 121.223 -0.963 0.000 2.342 238 L HA 0.450 4.826 4.340 0.060 0.000 0.271 238 L C -1.618 174.538 176.870 -1.191 0.000 1.008 238 L CA -0.709 53.477 54.840 -1.089 0.000 0.818 238 L CB 1.168 42.317 42.059 -1.517 0.000 1.296 238 L HN 0.375 nan 8.230 nan 0.000 0.427 239 Y N 1.766 121.808 120.300 -0.430 0.000 2.350 239 Y HA 0.611 5.200 4.550 0.064 0.000 0.338 239 Y C -0.136 175.772 175.900 0.013 0.000 0.961 239 Y CA -0.720 57.231 58.100 -0.247 0.000 1.100 239 Y CB 2.339 40.554 38.460 -0.408 0.000 1.179 239 Y HN 0.518 nan 8.280 nan 0.000 0.454 240 T N 4.938 119.604 114.554 0.186 0.000 2.856 240 T HA 0.539 4.925 4.350 0.060 0.000 0.283 240 T C -1.400 173.345 174.700 0.075 0.000 1.008 240 T CA -0.736 61.444 62.100 0.133 0.000 0.997 240 T CB 1.547 70.442 68.868 0.046 0.000 0.992 240 T HN 0.415 nan 8.240 nan 0.000 0.454 241 L N 4.112 125.212 121.223 -0.205 0.000 2.406 241 L HA 0.639 5.015 4.340 0.060 0.000 0.272 241 L C -1.954 174.745 176.870 -0.286 0.000 0.980 241 L CA -0.945 53.562 54.840 -0.555 0.000 0.831 241 L CB 1.016 42.105 42.059 -1.617 0.000 1.253 241 L HN 0.628 nan 8.230 nan 0.000 0.406 242 I N 5.832 126.347 120.570 -0.091 0.000 2.478 242 I HA 0.439 4.645 4.170 0.060 0.000 0.287 242 I C -0.719 175.511 176.117 0.188 0.000 1.042 242 I CA -0.657 60.669 61.300 0.044 0.000 1.067 242 I CB 1.770 39.825 38.000 0.092 0.000 1.233 242 I HN 0.403 nan 8.210 nan 0.000 0.431 243 L N 5.185 126.543 121.223 0.225 0.000 2.345 243 L HA 0.731 5.107 4.340 0.060 0.000 0.274 243 L C 0.055 177.139 176.870 0.357 0.000 0.999 243 L CA 0.037 55.112 54.840 0.390 0.000 0.849 243 L CB 0.749 43.096 42.059 0.480 0.000 1.220 243 L HN 0.791 nan 8.230 nan 0.000 0.422 244 N N 4.869 123.693 118.700 0.207 0.000 2.530 244 N HA 0.383 5.159 4.740 0.060 0.000 0.277 244 N C -1.874 173.470 175.510 -0.275 0.000 1.168 244 N CA -0.997 52.053 53.050 -0.000 0.000 0.979 244 N CB 0.011 38.505 38.487 0.011 0.000 1.141 244 N HN 0.640 nan 8.380 nan 0.000 0.459 245 P HA -0.144 nan 4.420 nan 0.000 0.224 245 P C 1.032 178.130 177.300 -0.337 0.000 1.142 245 P CA 1.737 64.136 63.100 -1.169 0.000 0.778 245 P CB -0.685 30.478 31.700 -0.895 0.000 0.764 246 D N 0.480 120.779 120.400 -0.168 0.000 2.133 246 D HA -0.216 4.460 4.640 0.060 0.000 0.195 246 D C 1.211 177.525 176.300 0.024 0.000 0.997 246 D CA 1.646 55.621 54.000 -0.042 0.000 0.840 246 D CB -0.700 40.092 40.800 -0.013 0.000 0.947 246 D HN 0.128 nan 8.370 nan 0.000 0.452 247 N N -2.231 116.519 118.700 0.083 0.000 3.102 247 N HA -0.043 4.733 4.740 0.060 0.000 0.228 247 N C -0.045 175.585 175.510 0.200 0.000 0.990 247 N CA 1.008 54.161 53.050 0.171 0.000 0.969 247 N CB -1.633 36.931 38.487 0.127 0.000 1.081 247 N HN 1.014 nan 8.380 nan 0.000 0.541 248 S N -0.220 115.589 115.700 0.181 0.000 2.600 248 S HA 0.901 5.407 4.470 0.060 0.000 0.300 248 S C -0.078 174.680 174.600 0.263 0.000 1.087 248 S CA -0.460 57.815 58.200 0.126 0.000 0.965 248 S CB 1.521 64.714 63.200 -0.012 0.000 1.089 248 S HN 0.312 nan 8.310 nan 0.000 0.496 249 F N -1.135 118.873 119.950 0.098 0.000 3.215 249 F HA 0.913 5.473 4.527 0.055 0.000 0.326 249 F C -1.153 174.723 175.800 0.126 0.000 1.189 249 F CA -0.937 57.153 58.000 0.151 0.000 0.905 249 F CB 1.003 40.175 39.000 0.286 0.000 1.485 249 F HN 0.610 nan 8.300 nan 0.000 0.508 250 E N 0.471 120.926 120.200 0.426 0.000 2.389 250 E HA 0.339 4.725 4.350 0.060 0.000 0.281 250 E C -1.836 174.982 176.600 0.364 0.000 1.072 250 E CA -0.492 56.078 56.400 0.285 0.000 0.845 250 E CB 1.449 31.217 29.700 0.114 0.000 1.239 250 E HN 0.794 nan 8.360 nan 0.000 0.434 251 I N 1.748 122.502 120.570 0.306 0.000 2.934 251 I HA 0.289 4.495 4.170 0.060 0.000 0.312 251 I C 0.865 177.081 176.117 0.164 0.000 1.342 251 I CA -0.658 60.806 61.300 0.274 0.000 0.946 251 I CB 0.847 39.069 38.000 0.371 0.000 2.034 251 I HN 0.581 nan 8.210 nan 0.000 0.604 252 L N 3.541 124.829 121.223 0.108 0.000 2.700 252 L HA 0.178 4.554 4.340 0.060 0.000 0.276 252 L C 0.039 176.887 176.870 -0.038 0.000 1.200 252 L CA 0.811 55.675 54.840 0.039 0.000 0.951 252 L CB -0.520 41.562 42.059 0.038 0.000 1.226 252 L HN 0.324 nan 8.230 nan 0.000 0.489 253 V N 3.746 123.583 119.914 -0.127 0.000 2.326 253 V HA 0.514 4.670 4.120 0.060 0.000 0.281 253 V C 0.227 176.101 176.094 -0.367 0.000 1.015 253 V CA -0.236 61.849 62.300 -0.359 0.000 0.823 253 V CB 0.842 32.379 31.823 -0.477 0.000 1.009 253 V HN 1.086 nan 8.190 nan 0.000 0.436 254 D N 4.196 124.266 120.400 -0.550 0.000 2.760 254 D HA -0.172 4.504 4.640 0.060 0.000 0.244 254 D C 1.074 177.344 176.300 -0.051 0.000 1.123 254 D CA 1.035 54.753 54.000 -0.469 0.000 0.719 254 D CB -0.594 40.190 40.800 -0.027 0.000 1.045 254 D HN 0.804 nan 8.370 nan 0.000 0.426 255 Q N -2.404 117.350 119.800 -0.077 0.000 2.223 255 Q HA -0.299 4.077 4.340 0.060 0.000 0.152 255 Q C 0.692 176.726 176.000 0.057 0.000 1.694 255 Q CA 2.377 58.224 55.803 0.073 0.000 1.200 255 Q CB -1.546 27.317 28.738 0.208 0.000 1.182 255 Q HN 0.823 nan 8.270 nan 0.000 0.882 256 S N 0.332 116.061 115.700 0.049 0.000 2.400 256 S HA 0.501 5.007 4.470 0.060 0.000 0.295 256 S C 0.248 174.872 174.600 0.040 0.000 1.113 256 S CA 0.027 58.262 58.200 0.058 0.000 1.064 256 S CB 0.058 63.309 63.200 0.085 0.000 0.990 256 S HN 0.304 nan 8.310 nan 0.000 0.502 257 I N 4.987 125.587 120.570 0.050 0.000 2.886 257 I HA -0.048 4.158 4.170 0.060 0.000 0.293 257 I C 1.765 177.922 176.117 0.066 0.000 1.157 257 I CA 0.103 61.440 61.300 0.061 0.000 1.472 257 I CB -1.171 36.865 38.000 0.060 0.000 1.492 257 I HN 0.757 nan 8.210 nan 0.000 0.652 258 V N 1.531 121.486 119.914 0.069 0.000 3.380 258 V HA 0.187 4.343 4.120 0.060 0.000 0.268 258 V C 0.902 177.057 176.094 0.102 0.000 1.168 258 V CA 0.782 63.129 62.300 0.078 0.000 1.156 258 V CB -0.809 31.049 31.823 0.057 0.000 0.785 258 V HN 0.770 nan 8.190 nan 0.000 0.487 259 N N -0.210 118.566 118.700 0.128 0.000 2.710 259 N HA 0.560 5.336 4.740 0.060 0.000 0.257 259 N C -1.307 174.282 175.510 0.133 0.000 1.327 259 N CA 0.582 53.724 53.050 0.153 0.000 0.861 259 N CB 2.564 41.197 38.487 0.244 0.000 1.532 259 N HN 0.533 nan 8.380 nan 0.000 0.499 260 S N -0.661 115.045 115.700 0.010 0.000 2.595 260 S HA 0.906 5.412 4.470 0.060 0.000 0.270 260 S C -0.346 173.844 174.600 -0.682 0.000 1.145 260 S CA -0.206 57.815 58.200 -0.298 0.000 0.825 260 S CB 1.459 64.558 63.200 -0.169 0.000 1.107 260 S HN 0.950 nan 8.310 nan 0.000 0.461 261 G N -0.409 107.655 108.800 -1.227 0.000 2.341 261 G HA2 0.797 4.793 3.960 0.060 0.000 0.299 261 G HA3 0.797 4.793 3.960 0.060 0.000 0.299 261 G C -1.041 173.458 174.900 -0.668 0.000 1.274 261 G CA 0.256 44.797 45.100 -0.931 0.000 0.853 261 G HN 1.729 nan 8.290 nan 0.000 0.493 271 V N 1.736 121.639 119.914 -0.020 0.000 2.733 271 V HA 0.248 4.404 4.120 0.060 0.000 0.306 271 V C 1.219 177.265 176.094 -0.079 0.000 1.084 271 V CA -0.406 61.867 62.300 -0.044 0.000 0.905 271 V CB 1.719 33.523 31.823 -0.032 0.000 1.010 271 V HN 0.886 nan 8.190 nan 0.000 0.424 272 N N 5.396 123.996 118.700 -0.167 0.000 2.009 272 N HA -0.178 4.598 4.740 0.060 0.000 0.166 272 N C -1.216 174.216 175.510 -0.130 0.000 0.837 272 N CA 1.801 54.676 53.050 -0.292 0.000 0.866 272 N CB -2.392 35.687 38.487 -0.679 0.000 0.972 272 N HN 0.546 nan 8.380 nan 0.000 0.987 273 P HA 0.080 nan 4.420 nan 0.000 0.270 273 P C -0.097 177.191 177.300 -0.022 0.000 1.227 273 P CA 0.289 63.371 63.100 -0.030 0.000 0.788 273 P CB 0.683 32.371 31.700 -0.020 0.000 0.926 274 S N 0.582 116.277 115.700 -0.008 0.000 3.206 274 S HA 0.662 5.168 4.470 0.060 0.000 0.261 274 S C 0.606 175.200 174.600 -0.009 0.000 1.020 274 S CA -0.482 57.714 58.200 -0.008 0.000 1.078 274 S CB 1.557 64.755 63.200 -0.003 0.000 1.301 274 S HN 0.422 nan 8.310 nan 0.000 0.677 275 R N -0.340 120.154 120.500 -0.010 0.000 4.933 275 R HA 0.496 4.872 4.340 0.060 0.000 0.075 275 R C 0.402 176.693 176.300 -0.014 0.000 0.685 275 R CA 0.695 56.787 56.100 -0.012 0.000 1.394 275 R CB -0.425 29.866 30.300 -0.015 0.000 1.458 275 R HN 0.774 nan 8.270 nan 0.000 0.400 276 E N -1.453 118.736 120.200 -0.018 0.000 3.877 276 E HA 0.763 5.149 4.350 0.060 0.000 0.125 276 E C -1.113 175.473 176.600 -0.023 0.000 1.063 276 E CA -0.047 56.340 56.400 -0.022 0.000 0.802 276 E CB 1.408 31.092 29.700 -0.028 0.000 1.933 276 E HN 0.066 nan 8.360 nan 0.000 0.413 277 I N -1.164 119.389 120.570 -0.029 0.000 2.161 277 I HA 0.560 4.766 4.170 0.060 0.000 0.317 277 I C -1.189 174.905 176.117 -0.039 0.000 2.543 277 I CA -0.195 61.088 61.300 -0.030 0.000 0.934 277 I CB 0.535 38.522 38.000 -0.022 0.000 1.871 277 I HN 0.623 nan 8.210 nan 0.000 0.688 278 E N 0.895 121.071 120.200 -0.041 0.000 2.244 278 E HA 0.679 5.065 4.350 0.060 0.000 0.266 278 E C -0.572 176.006 176.600 -0.037 0.000 0.914 278 E CA -0.083 56.285 56.400 -0.053 0.000 0.794 278 E CB 1.531 31.189 29.700 -0.070 0.000 1.210 278 E HN 1.820 nan 8.360 nan 0.000 0.414 279 D N 2.638 123.016 120.400 -0.037 0.000 2.357 279 D HA 0.071 4.747 4.640 0.060 0.000 0.265 279 D C -1.156 175.142 176.300 -0.004 0.000 1.334 279 D CA -1.750 52.239 54.000 -0.018 0.000 0.984 279 D CB 1.067 41.858 40.800 -0.014 0.000 1.077 279 D HN 0.203 nan 8.370 nan 0.000 0.514 280 P HA -0.117 nan 4.420 nan 0.000 0.236 280 P C -0.019 177.290 177.300 0.015 0.000 1.172 280 P CA 0.618 63.722 63.100 0.007 0.000 0.759 280 P CB 0.383 32.084 31.700 0.002 0.000 0.843 281 E N -0.489 119.720 120.200 0.015 0.000 2.476 281 E HA 0.090 4.476 4.350 0.060 0.000 0.196 281 E C 0.332 176.953 176.600 0.035 0.000 1.029 281 E CA 0.003 56.414 56.400 0.019 0.000 0.896 281 E CB -0.108 29.599 29.700 0.012 0.000 1.012 281 E HN 0.300 nan 8.360 nan 0.000 0.475 282 D N 1.033 121.465 120.400 0.053 0.000 2.253 282 D HA 0.181 4.857 4.640 0.060 0.000 0.249 282 D C -0.424 175.957 176.300 0.136 0.000 1.049 282 D CA -0.140 53.924 54.000 0.107 0.000 0.929 282 D CB 0.938 41.804 40.800 0.110 0.000 1.176 282 D HN -0.276 nan 8.370 nan 0.000 0.437 283 Q N 0.854 120.743 119.800 0.149 0.000 2.347 283 Q HA 0.352 4.728 4.340 0.060 0.000 0.271 283 Q C -0.518 175.334 176.000 -0.247 0.000 1.064 283 Q CA -0.797 55.018 55.803 0.020 0.000 0.800 283 Q CB 1.737 30.445 28.738 -0.050 0.000 1.304 283 Q HN 0.554 nan 8.270 nan 0.000 0.438 284 K N 3.503 123.638 120.400 -0.442 0.000 2.382 284 K HA 0.262 4.618 4.320 0.060 0.000 0.286 284 K C -2.208 173.894 176.600 -0.829 0.000 1.062 284 K CA -0.919 54.558 56.287 -1.351 0.000 1.000 284 K CB -1.086 nan 32.500 nan 0.000 0.954 284 K HN 0.333 nan 8.250 nan 0.000 0.470 285 P HA 0.167 nan 4.420 nan 0.000 0.271 285 P C 0.805 177.977 177.300 -0.213 0.000 1.233 285 P CA 0.517 63.387 63.100 -0.383 0.000 0.789 285 P CB 0.770 32.305 31.700 -0.275 0.000 0.951 286 E N 1.234 121.366 120.200 -0.113 0.000 2.208 286 E HA -0.183 4.203 4.350 0.060 0.000 0.193 286 E C 1.349 177.940 176.600 -0.016 0.000 0.988 286 E CA 1.532 57.899 56.400 -0.055 0.000 0.828 286 E CB -1.088 28.586 29.700 -0.043 0.000 0.763 286 E HN 0.719 nan 8.360 nan 0.000 0.478 287 D N -1.309 119.084 120.400 -0.011 0.000 2.371 287 D HA -0.130 4.546 4.640 0.060 0.000 0.221 287 D C 0.528 176.834 176.300 0.009 0.000 0.986 287 D CA -0.187 53.810 54.000 -0.004 0.000 0.899 287 D CB -0.477 40.319 40.800 -0.007 0.000 0.902 287 D HN 0.551 nan 8.370 nan 0.000 0.530 288 W N 2.789 124.000 121.300 -0.148 0.000 2.481 288 W HA 0.251 4.947 4.660 0.060 0.000 0.320 288 W C -0.662 175.815 176.519 -0.069 0.000 1.209 288 W CA -0.657 56.611 57.345 -0.129 0.000 1.400 288 W CB 0.311 29.616 29.460 -0.258 0.000 1.361 288 W HN -0.139 nan 8.180 nan 0.000 0.456 289 D N 4.558 124.828 120.400 -0.217 0.000 2.365 289 D HA 0.043 4.719 4.640 0.060 0.000 0.237 289 D C -0.106 176.197 176.300 0.004 0.000 1.190 289 D CA 0.159 54.121 54.000 -0.064 0.000 0.867 289 D CB 0.639 41.386 40.800 -0.087 0.000 1.050 289 D HN 0.478 nan 8.370 nan 0.000 0.491 290 E N 3.706 124.049 120.200 0.238 0.000 2.411 290 E HA 0.186 4.572 4.350 0.060 0.000 0.228 290 E C -0.113 176.763 176.600 0.460 0.000 1.169 290 E CA -0.323 56.324 56.400 0.412 0.000 1.421 290 E CB 0.394 30.354 29.700 0.433 0.000 1.333 290 E HN 0.231 nan 8.360 nan 0.000 0.434 291 R N 1.877 122.602 120.500 0.374 0.000 2.287 291 R HA 0.182 4.558 4.340 0.060 0.000 0.316 291 R C -1.923 174.359 176.300 -0.031 0.000 1.050 291 R CA -1.797 54.386 56.100 0.138 0.000 0.983 291 R CB 0.892 31.234 30.300 0.070 0.000 1.140 291 R HN 0.062 nan 8.270 nan 0.000 0.528 292 P HA -0.280 nan 4.420 nan 0.000 0.207 292 P C 0.100 177.257 177.300 -0.239 0.000 0.954 292 P CA 1.251 64.000 63.100 -0.586 0.000 0.990 292 P CB 0.184 31.590 31.700 -0.489 0.000 0.721 293 K N -0.062 120.239 120.400 -0.166 0.000 2.109 293 K HA 0.610 4.966 4.320 0.060 0.000 0.243 293 K C 0.617 177.173 176.600 -0.074 0.000 1.006 293 K CA -0.533 55.692 56.287 -0.103 0.000 0.917 293 K CB 0.352 32.794 32.500 -0.097 0.000 1.081 293 K HN 0.472 nan 8.250 nan 0.000 0.468 294 I N -2.714 117.818 120.570 -0.064 0.000 3.066 294 I HA 0.529 4.735 4.170 0.060 0.000 0.307 294 I C -2.906 173.170 176.117 -0.068 0.000 1.366 294 I CA -3.048 58.218 61.300 -0.056 0.000 0.972 294 I CB 2.758 40.736 38.000 -0.036 0.000 1.307 294 I HN 0.441 nan 8.210 nan 0.000 0.470 295 P HA -0.013 nan 4.420 nan 0.000 0.271 295 P C -0.779 176.483 177.300 -0.064 0.000 1.220 295 P CA 0.299 63.341 63.100 -0.097 0.000 0.768 295 P CB 0.611 32.250 31.700 -0.102 0.000 0.848 296 D N 5.847 126.207 120.400 -0.067 0.000 2.368 296 D HA -0.018 4.658 4.640 0.060 0.000 0.268 296 D C -0.974 175.322 176.300 -0.006 0.000 1.298 296 D CA -1.602 52.379 54.000 -0.032 0.000 0.938 296 D CB 0.465 41.249 40.800 -0.027 0.000 1.101 296 D HN 0.270 nan 8.370 nan 0.000 0.509 297 P HA -0.095 nan 4.420 nan 0.000 0.236 297 P C 0.041 177.357 177.300 0.026 0.000 1.172 297 P CA 0.512 63.620 63.100 0.014 0.000 0.759 297 P CB 0.573 32.275 31.700 0.004 0.000 0.843 298 D N 0.716 121.133 120.400 0.028 0.000 2.320 298 D HA 0.080 4.756 4.640 0.060 0.000 0.228 298 D C 1.158 177.494 176.300 0.059 0.000 0.978 298 D CA 0.354 54.373 54.000 0.032 0.000 0.905 298 D CB -1.166 39.647 40.800 0.021 0.000 1.051 298 D HN 0.061 nan 8.370 nan 0.000 0.471 299 A N 1.018 123.890 122.820 0.086 0.000 2.561 299 A HA 0.336 4.692 4.320 0.060 0.000 0.234 299 A C 0.067 177.795 177.584 0.241 0.000 1.055 299 A CA 0.126 52.262 52.037 0.165 0.000 0.756 299 A CB 0.297 19.415 19.000 0.196 0.000 0.986 299 A HN 0.118 nan 8.150 nan 0.000 0.505 300 V N 2.992 123.001 119.914 0.158 0.000 2.925 300 V HA 0.506 4.662 4.120 0.060 0.000 0.311 300 V C 0.109 175.797 176.094 -0.676 0.000 1.104 300 V CA -1.037 61.229 62.300 -0.056 0.000 0.954 300 V CB 1.840 33.603 31.823 -0.100 0.000 1.022 300 V HN 1.058 nan 8.190 nan 0.000 0.427 301 K N 7.476 127.052 120.400 -1.373 0.000 2.430 301 K HA 0.190 4.546 4.320 0.060 0.000 0.280 301 K C -2.158 173.882 176.600 -0.934 0.000 1.063 301 K CA -0.722 54.364 56.287 -2.002 0.000 1.071 301 K CB 0.458 32.181 32.500 -1.294 0.000 0.899 301 K HN 0.607 nan 8.250 nan 0.000 0.473 302 P HA -0.022 nan 4.420 nan 0.000 0.271 302 P C -0.108 177.113 177.300 -0.133 0.000 1.218 302 P CA -0.239 62.681 63.100 -0.301 0.000 0.780 302 P CB 0.810 32.417 31.700 -0.154 0.000 0.901 303 D N 2.699 123.046 120.400 -0.089 0.000 2.149 303 D HA -0.257 4.419 4.640 0.060 0.000 0.194 303 D C 0.613 176.910 176.300 -0.005 0.000 1.001 303 D CA 1.857 55.830 54.000 -0.045 0.000 0.849 303 D CB -1.075 39.700 40.800 -0.041 0.000 0.939 303 D HN 0.391 nan 8.370 nan 0.000 0.449 304 D N -0.670 119.735 120.400 0.008 0.000 2.264 304 D HA -0.160 4.516 4.640 0.060 0.000 0.208 304 D C 0.885 177.192 176.300 0.011 0.000 0.966 304 D CA 0.164 54.166 54.000 0.003 0.000 0.864 304 D CB -0.993 39.806 40.800 -0.002 0.000 0.933 304 D HN 0.372 nan 8.370 nan 0.000 0.499 305 W N 3.107 124.335 121.300 -0.119 0.000 1.371 305 W HA 0.150 4.846 4.660 0.060 0.000 0.482 305 W C 0.164 176.621 176.519 -0.104 0.000 0.640 305 W CA -0.549 56.727 57.345 -0.116 0.000 2.164 305 W CB -0.835 28.525 29.460 -0.166 0.000 1.613 305 W HN -0.126 nan 8.180 nan 0.000 0.212 306 N N 2.478 121.169 118.700 -0.014 0.000 2.438 306 N HA -0.050 4.726 4.740 0.060 0.000 0.267 306 N C 0.923 176.441 175.510 0.013 0.000 1.222 306 N CA 1.199 54.255 53.050 0.010 0.000 0.930 306 N CB 1.169 39.638 38.487 -0.030 0.000 1.083 306 N HN 0.487 nan 8.380 nan 0.000 0.476 307 E N 2.524 122.802 120.200 0.129 0.000 2.474 307 E HA -0.021 4.365 4.350 0.060 0.000 0.194 307 E C 0.640 177.294 176.600 0.091 0.000 1.041 307 E CA 0.365 56.861 56.400 0.161 0.000 0.874 307 E CB -0.097 29.751 29.700 0.247 0.000 0.914 307 E HN 0.655 nan 8.360 nan 0.000 0.498 308 D N -0.113 120.325 120.400 0.064 0.000 2.339 308 D HA 0.215 4.891 4.640 0.060 0.000 0.217 308 D C 0.559 176.898 176.300 0.065 0.000 1.050 308 D CA 0.558 54.596 54.000 0.063 0.000 0.856 308 D CB 0.564 41.392 40.800 0.045 0.000 0.922 308 D HN 0.447 nan 8.370 nan 0.000 0.518 309 A N 2.342 125.194 122.820 0.052 0.000 2.451 309 A HA 0.360 4.716 4.320 0.060 0.000 0.266 309 A C -2.196 175.510 177.584 0.202 0.000 1.119 309 A CA -0.910 51.173 52.037 0.075 0.000 0.786 309 A CB 0.167 19.178 19.000 0.018 0.000 1.061 309 A HN -0.078 nan 8.150 nan 0.000 0.503 310 P HA 0.214 nan 4.420 nan 0.000 0.271 310 P C 0.736 178.093 177.300 0.094 0.000 1.233 310 P CA 0.349 63.522 63.100 0.122 0.000 0.789 310 P CB 0.739 32.458 31.700 0.031 0.000 0.951 311 A N 0.644 123.330 122.820 -0.223 0.000 2.132 311 A HA 0.043 4.399 4.320 0.060 0.000 0.213 311 A C 0.552 177.984 177.584 -0.252 0.000 1.154 311 A CA 1.225 52.901 52.037 -0.602 0.000 0.753 311 A CB -0.272 18.204 19.000 -0.873 0.000 0.826 311 A HN 0.322 nan 8.150 nan 0.000 0.469 312 K N 0.411 120.727 120.400 -0.141 0.000 2.468 312 K HA 0.602 4.958 4.320 0.060 0.000 0.252 312 K C -1.224 175.342 176.600 -0.057 0.000 0.932 312 K CA -0.275 55.956 56.287 -0.094 0.000 0.794 312 K CB 2.109 34.550 32.500 -0.099 0.000 1.241 312 K HN 0.408 nan 8.250 nan 0.000 0.428 313 I N -0.866 119.676 120.570 -0.047 0.000 2.686 313 I HA 0.521 4.727 4.170 0.060 0.000 0.295 313 I C -2.587 173.504 176.117 -0.045 0.000 1.114 313 I CA -2.657 58.621 61.300 -0.036 0.000 1.038 313 I CB 2.392 40.380 38.000 -0.020 0.000 1.238 313 I HN 0.233 nan 8.210 nan 0.000 0.420 314 P HA -0.054 nan 4.420 nan 0.000 0.270 314 P C -0.980 176.299 177.300 -0.035 0.000 1.221 314 P CA 0.171 63.234 63.100 -0.061 0.000 0.788 314 P CB 0.662 32.322 31.700 -0.066 0.000 0.904 315 D N 0.829 121.212 120.400 -0.030 0.000 2.443 315 D HA 0.048 4.724 4.640 0.060 0.000 0.221 315 D C 0.902 177.219 176.300 0.028 0.000 1.097 315 D CA -0.218 53.782 54.000 0.001 0.000 0.865 315 D CB 0.261 41.067 40.800 0.009 0.000 1.034 315 D HN 0.110 nan 8.370 nan 0.000 0.511 316 E N 2.423 122.636 120.200 0.023 0.000 2.516 316 E HA -0.101 4.285 4.350 0.060 0.000 0.199 316 E C 0.769 177.390 176.600 0.036 0.000 1.069 316 E CA 0.272 56.693 56.400 0.035 0.000 0.876 316 E CB 0.414 30.126 29.700 0.020 0.000 0.843 316 E HN 0.487 nan 8.360 nan 0.000 0.530 317 E N 0.879 121.100 120.200 0.034 0.000 2.250 317 E HA 0.110 4.495 4.350 0.060 0.000 0.192 317 E C 0.524 177.150 176.600 0.043 0.000 0.986 317 E CA 0.272 56.689 56.400 0.029 0.000 0.849 317 E CB 0.157 29.870 29.700 0.021 0.000 0.797 317 E HN 0.223 nan 8.360 nan 0.000 0.482 318 A N -0.099 122.766 122.820 0.076 0.000 2.327 318 A HA 0.524 4.880 4.320 0.060 0.000 0.255 318 A C 0.122 177.778 177.584 0.119 0.000 1.099 318 A CA 0.231 52.340 52.037 0.120 0.000 0.801 318 A CB 0.322 19.434 19.000 0.186 0.000 1.062 318 A HN 0.197 nan 8.150 nan 0.000 0.496 319 T N -0.774 113.820 114.554 0.067 0.000 2.894 319 T HA 0.483 4.869 4.350 0.060 0.000 0.309 319 T C -0.683 173.747 174.700 -0.450 0.000 1.208 319 T CA -0.901 61.102 62.100 -0.161 0.000 1.016 319 T CB 1.324 70.110 68.868 -0.136 0.000 1.192 319 T HN 0.651 nan 8.240 nan 0.000 0.491 320 K N 2.154 121.959 120.400 -0.990 0.000 2.349 320 K HA 0.368 4.724 4.320 0.060 0.000 0.288 320 K C -2.230 174.007 176.600 -0.605 0.000 1.058 320 K CA -1.539 53.904 56.287 -1.406 0.000 0.953 320 K CB -0.045 31.351 32.500 -1.840 0.000 0.997 320 K HN 0.300 nan 8.250 nan 0.000 0.477 321 P HA -0.123 nan 4.420 nan 0.000 0.272 321 P C -0.122 177.156 177.300 -0.036 0.000 1.225 321 P CA 0.067 63.143 63.100 -0.039 0.000 0.800 321 P CB 0.535 32.345 31.700 0.184 0.000 0.894 322 D N 0.118 120.524 120.400 0.009 0.000 2.197 322 D HA -0.028 4.648 4.640 0.060 0.000 0.212 322 D C 1.698 178.031 176.300 0.054 0.000 0.963 322 D CA 1.037 55.041 54.000 0.006 0.000 0.864 322 D CB -0.352 40.442 40.800 -0.011 0.000 1.009 322 D HN 0.498 nan 8.370 nan 0.000 0.479 323 G N 0.439 109.277 108.800 0.063 0.000 3.234 323 G HA2 -0.115 3.881 3.960 0.060 0.000 0.221 323 G HA3 -0.115 3.881 3.960 0.060 0.000 0.221 323 G C 0.119 175.064 174.900 0.075 0.000 1.229 323 G CA -0.485 44.644 45.100 0.047 0.000 0.909 323 G HN 0.145 nan 8.290 nan 0.000 0.510 324 W N 0.971 122.235 121.300 -0.060 0.000 2.253 324 W HA 0.382 5.078 4.660 0.060 0.000 0.322 324 W C -0.783 175.715 176.519 -0.035 0.000 1.342 324 W CA -0.567 56.749 57.345 -0.049 0.000 1.218 324 W CB 0.508 29.913 29.460 -0.093 0.000 1.205 324 W HN -0.149 nan 8.180 nan 0.000 0.551 325 L N 7.218 128.364 121.223 -0.128 0.000 2.270 325 L HA 0.091 4.467 4.340 0.060 0.000 0.286 325 L C 1.160 178.104 176.870 0.123 0.000 1.059 325 L CA -0.446 54.382 54.840 -0.020 0.000 0.839 325 L CB 0.710 42.692 42.059 -0.127 0.000 1.221 325 L HN 0.352 nan 8.230 nan 0.000 0.431 326 D N 0.844 121.395 120.400 0.251 0.000 2.234 326 D HA -0.113 4.563 4.640 0.060 0.000 0.205 326 D C 0.929 177.319 176.300 0.150 0.000 0.962 326 D CA 1.097 55.259 54.000 0.271 0.000 0.855 326 D CB 0.441 41.357 40.800 0.195 0.000 0.951 326 D HN 0.538 nan 8.370 nan 0.000 0.500 327 D N 0.463 120.916 120.400 0.087 0.000 2.327 327 D HA -0.025 4.651 4.640 0.060 0.000 0.205 327 D C 0.478 176.794 176.300 0.027 0.000 0.989 327 D CA 0.396 54.428 54.000 0.052 0.000 0.873 327 D CB 0.189 41.010 40.800 0.035 0.000 0.955 327 D HN 0.010 nan 8.370 nan 0.000 0.515 328 E N 2.573 122.774 120.200 0.002 0.000 2.104 328 E HA 0.090 4.476 4.350 0.060 0.000 0.278 328 E C -2.226 174.350 176.600 -0.040 0.000 1.127 328 E CA -2.015 54.363 56.400 -0.036 0.000 0.897 328 E CB 0.677 30.328 29.700 -0.081 0.000 1.043 328 E HN 0.181 nan 8.360 nan 0.000 0.410 329 P HA -0.082 nan 4.420 nan 0.000 0.258 329 P C 0.724 177.999 177.300 -0.042 0.000 1.214 329 P CA 0.158 63.256 63.100 -0.003 0.000 0.872 329 P CB 0.792 32.499 31.700 0.013 0.000 0.890 330 E N 4.706 124.878 120.200 -0.047 0.000 2.504 330 E HA -0.265 4.121 4.350 0.060 0.000 0.252 330 E C -0.271 176.128 176.600 -0.334 0.000 1.018 330 E CA 2.010 58.319 56.400 -0.151 0.000 1.151 330 E CB -0.958 28.765 29.700 0.039 0.000 1.081 330 E HN 0.504 nan 8.360 nan 0.000 0.509 331 Y N -1.827 118.462 120.300 -0.018 0.000 2.568 331 Y HA 0.491 5.077 4.550 0.060 0.000 0.327 331 Y C -0.060 175.829 175.900 -0.019 0.000 1.163 331 Y CA -0.519 57.569 58.100 -0.022 0.000 1.219 331 Y CB 1.832 40.279 38.460 -0.022 0.000 1.308 331 Y HN 0.090 nan 8.280 nan 0.000 0.503 332 V N -0.939 119.068 119.914 0.155 0.000 2.962 332 V HA 0.672 4.828 4.120 0.060 0.000 0.313 332 V C -2.967 173.173 176.094 0.077 0.000 1.099 332 V CA -3.041 59.306 62.300 0.079 0.000 0.971 332 V CB 1.943 33.787 31.823 0.034 0.000 1.028 332 V HN 0.549 nan 8.190 nan 0.000 0.430 333 P HA 0.128 nan 4.420 nan 0.000 0.276 333 P C -0.552 176.771 177.300 0.039 0.000 1.235 333 P CA 0.270 63.387 63.100 0.030 0.000 0.772 333 P CB 0.825 32.540 31.700 0.025 0.000 0.871 334 D N 4.381 124.804 120.400 0.040 0.000 2.423 334 D HA 0.045 4.721 4.640 0.060 0.000 0.238 334 D C -1.846 174.487 176.300 0.056 0.000 1.142 334 D CA -1.295 52.734 54.000 0.049 0.000 0.884 334 D CB 0.436 41.267 40.800 0.050 0.000 1.199 334 D HN 0.172 nan 8.370 nan 0.000 0.438 335 P HA 0.268 nan 4.420 nan 0.000 0.218 335 P C -0.702 176.623 177.300 0.042 0.000 1.793 335 P CA 0.342 63.465 63.100 0.038 0.000 0.941 335 P CB 0.048 31.764 31.700 0.026 0.000 1.919 336 D N -1.114 119.323 120.400 0.062 0.000 2.601 336 D HA 0.260 4.936 4.640 0.060 0.000 0.350 336 D C 0.599 176.962 176.300 0.105 0.000 1.386 336 D CA -0.055 53.984 54.000 0.065 0.000 0.929 336 D CB -0.326 40.516 40.800 0.070 0.000 1.456 336 D HN 0.259 nan 8.370 nan 0.000 0.430 337 A N 0.610 123.510 122.820 0.133 0.000 2.594 337 A HA 0.514 4.870 4.320 0.060 0.000 0.291 337 A C 0.672 178.295 177.584 0.066 0.000 1.374 337 A CA 1.401 53.582 52.037 0.240 0.000 1.025 337 A CB -1.350 17.772 19.000 0.204 0.000 1.072 337 A HN 1.311 nan 8.150 nan 0.000 0.555 338 E N 3.327 123.471 120.200 -0.093 0.000 2.502 338 E HA 0.396 4.782 4.350 0.060 0.000 0.261 338 E C -0.341 175.681 176.600 -0.965 0.000 0.974 338 E CA -0.701 55.451 56.400 -0.414 0.000 0.795 338 E CB 0.139 29.718 29.700 -0.202 0.000 1.385 338 E HN 0.833 nan 8.360 nan 0.000 0.400 339 K N 2.134 121.535 120.400 -1.666 0.000 2.315 339 K HA 0.297 4.653 4.320 0.060 0.000 0.281 339 K C -2.195 173.987 176.600 -0.696 0.000 1.086 339 K CA -1.180 53.958 56.287 -1.914 0.000 1.042 339 K CB -0.269 31.108 32.500 -1.871 0.000 0.949 339 K HN 0.142 nan 8.250 nan 0.000 0.450 340 P HA -0.173 nan 4.420 nan 0.000 0.263 340 P C -0.224 177.067 177.300 -0.015 0.000 1.145 340 P CA 0.588 63.640 63.100 -0.080 0.000 0.755 340 P CB 0.363 32.110 31.700 0.078 0.000 0.746 341 E N 1.834 122.016 120.200 -0.029 0.000 2.520 341 E HA -0.154 4.232 4.350 0.060 0.000 0.201 341 E C 0.853 177.477 176.600 0.039 0.000 1.122 341 E CA 0.414 56.811 56.400 -0.004 0.000 0.896 341 E CB -0.161 29.527 29.700 -0.021 0.000 0.891 341 E HN 0.598 nan 8.360 nan 0.000 0.533 342 D N -0.149 120.294 120.400 0.071 0.000 2.398 342 D HA -0.065 4.611 4.640 0.060 0.000 0.210 342 D C -0.077 176.284 176.300 0.103 0.000 1.094 342 D CA -0.351 53.690 54.000 0.068 0.000 0.839 342 D CB 0.234 41.067 40.800 0.054 0.000 0.963 342 D HN 0.110 nan 8.370 nan 0.000 0.506 343 W N 2.156 123.440 121.300 -0.026 0.000 2.272 343 W HA 0.321 5.017 4.660 0.060 0.000 0.318 343 W C -0.953 175.570 176.519 0.006 0.000 1.255 343 W CA -0.093 57.254 57.345 0.003 0.000 1.200 343 W CB 1.204 30.659 29.460 -0.009 0.000 1.170 343 W HN -0.109 nan 8.180 nan 0.000 0.549 344 D N 3.930 124.171 120.400 -0.265 0.000 2.456 344 D HA 0.208 4.884 4.640 0.060 0.000 0.287 344 D C 1.458 177.749 176.300 -0.015 0.000 1.186 344 D CA 0.450 54.414 54.000 -0.060 0.000 0.916 344 D CB 0.438 41.172 40.800 -0.109 0.000 1.029 344 D HN 0.599 nan 8.370 nan 0.000 0.498 345 E N 1.770 122.216 120.200 0.409 0.000 2.233 345 E HA -0.341 4.045 4.350 0.060 0.000 0.210 345 E C 1.537 178.259 176.600 0.203 0.000 1.046 345 E CA 1.890 58.588 56.400 0.496 0.000 0.844 345 E CB -0.882 29.048 29.700 0.384 0.000 0.741 345 E HN 0.550 nan 8.360 nan 0.000 0.465 346 D N -1.170 119.298 120.400 0.112 0.000 2.292 346 D HA -0.185 4.491 4.640 0.060 0.000 0.205 346 D C 1.283 177.599 176.300 0.027 0.000 0.994 346 D CA 2.217 56.250 54.000 0.056 0.000 0.897 346 D CB 0.026 40.843 40.800 0.029 0.000 0.907 346 D HN 0.710 nan 8.370 nan 0.000 0.467 347 M N -4.730 114.867 119.600 -0.006 0.000 5.322 347 M HA 0.126 4.642 4.480 0.060 0.000 0.658 347 M C 0.247 176.462 176.300 -0.141 0.000 2.258 347 M CA -0.150 55.126 55.300 -0.040 0.000 0.487 347 M CB -0.696 31.884 32.600 -0.033 0.000 1.957 347 M HN -0.275 nan 8.290 nan 0.000 0.741 348 D N 1.574 121.793 120.400 -0.303 0.000 2.358 348 D HA 0.493 5.169 4.640 0.060 0.000 0.241 348 D C 1.404 177.347 176.300 -0.594 0.000 1.094 348 D CA 1.960 55.626 54.000 -0.557 0.000 0.907 348 D CB 0.137 40.365 40.800 -0.953 0.000 0.893 348 D HN 0.838 nan 8.370 nan 0.000 0.528 349 G N 0.048 108.736 108.800 -0.187 0.000 2.390 349 G HA2 -0.142 3.854 3.960 0.060 0.000 0.202 349 G HA3 -0.142 3.854 3.960 0.060 0.000 0.202 349 G C -0.928 174.193 174.900 0.369 0.000 1.210 349 G CA -0.615 44.542 45.100 0.096 0.000 1.271 349 G HN 0.103 nan 8.290 nan 0.000 0.543 350 E N 0.014 120.614 120.200 0.667 0.000 2.712 350 E HA 0.141 4.527 4.350 0.060 0.000 0.372 350 E C -0.430 176.371 176.600 0.334 0.000 1.058 350 E CA -0.605 56.094 56.400 0.498 0.000 0.747 350 E CB 0.124 29.965 29.700 0.236 0.000 1.596 350 E HN 0.669 nan 8.360 nan 0.000 0.380 351 W N 3.173 124.341 121.300 -0.220 0.000 2.582 351 W HA -0.083 4.613 4.660 0.060 0.000 0.336 351 W C -0.299 176.015 176.519 -0.341 0.000 1.152 351 W CA 1.417 58.261 57.345 -0.834 0.000 1.347 351 W CB 0.503 29.176 29.460 -1.310 0.000 1.173 351 W HN 0.516 nan 8.180 nan 0.000 0.575 352 E N 3.813 123.212 120.200 -1.335 0.000 2.343 352 E HA 0.414 4.800 4.350 0.060 0.000 0.288 352 E C -1.210 174.543 176.600 -1.411 0.000 0.907 352 E CA -0.594 55.247 56.400 -0.931 0.000 0.792 352 E CB 1.390 30.807 29.700 -0.472 0.000 1.275 352 E HN 0.492 nan 8.360 nan 0.000 0.402 353 A N 5.838 128.179 122.820 -0.799 0.000 2.491 353 A HA 0.318 4.674 4.320 0.060 0.000 0.261 353 A C -1.987 175.403 177.584 -0.323 0.000 1.101 353 A CA -0.943 50.847 52.037 -0.412 0.000 0.772 353 A CB -0.267 18.785 19.000 0.087 0.000 1.043 353 A HN 0.386 nan 8.150 nan 0.000 0.501 354 P HA -0.048 nan 4.420 nan 0.000 0.264 354 P C -0.542 176.696 177.300 -0.104 0.000 1.179 354 P CA 0.237 63.218 63.100 -0.197 0.000 0.763 354 P CB 0.510 32.131 31.700 -0.131 0.000 0.806 355 Q N 1.355 121.092 119.800 -0.106 0.000 2.340 355 Q HA 0.307 4.683 4.340 0.060 0.000 0.249 355 Q C 1.107 177.116 176.000 0.014 0.000 0.957 355 Q CA -0.061 55.717 55.803 -0.042 0.000 0.882 355 Q CB 1.146 29.821 28.738 -0.105 0.000 1.235 355 Q HN 0.490 nan 8.270 nan 0.000 0.439 356 I N -0.015 120.620 120.570 0.109 0.000 4.518 356 I HA 0.666 4.872 4.170 0.060 0.000 0.231 356 I C 0.380 176.659 176.117 0.270 0.000 1.003 356 I CA 0.925 62.303 61.300 0.129 0.000 1.610 356 I CB -0.640 37.408 38.000 0.079 0.000 1.481 356 I HN 0.686 nan 8.210 nan 0.000 0.462 357 A N 1.240 124.175 122.820 0.192 0.000 1.475 357 A HA 0.387 4.743 4.320 0.060 0.000 0.233 357 A C -0.310 177.220 177.584 -0.091 0.000 1.498 357 A CA 0.008 52.062 52.037 0.028 0.000 1.499 357 A CB -1.396 17.634 19.000 0.050 0.000 0.718 357 A HN 1.627 nan 8.150 nan 0.000 0.704 358 N N 3.602 122.229 118.700 -0.122 0.000 2.068 358 N HA -0.063 4.713 4.740 0.060 0.000 0.290 358 N C -0.336 175.104 175.510 -0.117 0.000 1.372 358 N CA 0.144 53.131 53.050 -0.105 0.000 0.863 358 N CB 0.682 39.096 38.487 -0.122 0.000 1.174 358 N HN 0.448 nan 8.380 nan 0.000 0.494 359 P HA -0.180 nan 4.420 nan 0.000 0.218 359 P C 0.640 177.895 177.300 -0.075 0.000 1.149 359 P CA 1.338 64.397 63.100 -0.067 0.000 0.817 359 P CB 0.222 31.898 31.700 -0.041 0.000 0.785 360 K N -0.357 119.999 120.400 -0.073 0.000 2.173 360 K HA -0.156 4.200 4.320 0.060 0.000 0.207 360 K C 2.209 178.750 176.600 -0.099 0.000 1.046 360 K CA 1.850 58.093 56.287 -0.073 0.000 0.929 360 K CB -0.870 31.589 32.500 -0.067 0.000 0.720 360 K HN 0.249 nan 8.250 nan 0.000 0.453 361 c N 0.804 119.325 118.600 -0.132 0.000 2.450 361 c HA -0.038 4.568 4.570 0.060 0.000 0.279 361 c C 3.045 177.046 174.090 -0.149 0.000 1.335 361 c CA 1.000 57.224 56.329 -0.174 0.000 1.749 361 c CB -1.009 41.362 42.510 -0.233 0.000 1.963 361 c HN 0.648 nan 8.230 nan 0.000 0.501 362 E N 1.610 121.740 120.200 -0.117 0.000 2.136 362 E HA -0.319 4.067 4.350 0.060 0.000 0.208 362 E C 1.694 178.247 176.600 -0.078 0.000 1.035 362 E CA 2.175 58.521 56.400 -0.089 0.000 0.838 362 E CB -1.110 28.552 29.700 -0.065 0.000 0.748 362 E HN 0.885 nan 8.360 nan 0.000 0.459 363 S N -0.752 114.905 115.700 -0.073 0.000 2.677 363 S HA 0.680 5.186 4.470 0.060 0.000 0.246 363 S C 0.376 174.933 174.600 -0.070 0.000 1.005 363 S CA 0.103 58.267 58.200 -0.060 0.000 1.062 363 S CB 0.050 63.222 63.200 -0.046 0.000 0.778 363 S HN 1.078 nan 8.310 nan 0.000 0.461 364 A N 1.440 124.200 122.820 -0.101 0.000 2.469 364 A HA 0.818 5.174 4.320 0.060 0.000 0.299 364 A C -2.142 175.352 177.584 -0.150 0.000 1.098 364 A CA -1.790 50.173 52.037 -0.124 0.000 0.737 364 A CB 0.526 19.426 19.000 -0.167 0.000 1.312 364 A HN 0.185 nan 8.150 nan 0.000 0.414 365 P HA 0.099 nan 4.420 nan 0.000 0.214 365 P C 0.746 177.874 177.300 -0.287 0.000 1.163 365 P CA 1.941 64.998 63.100 -0.071 0.000 0.883 365 P CB 0.185 31.930 31.700 0.075 0.000 0.788 366 G N -3.284 105.048 108.800 -0.781 0.000 2.608 366 G HA2 0.503 4.499 3.960 0.060 0.000 0.291 366 G HA3 0.503 4.499 3.960 0.060 0.000 0.291 366 G C -1.997 171.943 174.900 -1.600 0.000 1.425 366 G CA -0.282 43.791 45.100 -1.711 0.000 0.787 366 G HN 0.102 nan 8.290 nan 0.000 0.484 367 c N -0.491 117.419 118.600 -1.149 0.000 2.797 367 c HA 0.988 5.594 4.570 0.060 0.000 0.306 367 c C 0.932 174.961 174.090 -0.102 0.000 1.207 367 c CA 0.963 56.970 56.329 -0.537 0.000 1.507 367 c CB 0.804 43.108 42.510 -0.344 0.000 2.028 367 c HN 2.347 nan 8.230 nan 0.000 0.475 368 G N 2.057 110.893 108.800 0.059 0.000 2.645 368 G HA2 -0.103 3.893 3.960 0.060 0.000 0.239 368 G HA3 -0.103 3.893 3.960 0.060 0.000 0.239 368 G C -0.485 174.664 174.900 0.415 0.000 1.331 368 G CA -0.313 44.904 45.100 0.196 0.000 0.890 368 G HN 1.324 nan 8.290 nan 0.000 0.572 369 V N 0.489 120.578 119.914 0.292 0.000 2.644 369 V HA 0.274 4.430 4.120 0.060 0.000 0.305 369 V C 0.852 177.165 176.094 0.364 0.000 1.053 369 V CA 1.009 63.474 62.300 0.274 0.000 1.186 369 V CB 0.512 32.429 31.823 0.156 0.000 0.895 369 V HN 0.772 nan 8.190 nan 0.000 0.490 370 W N 4.076 125.395 121.300 0.032 0.000 2.215 370 W HA 0.405 5.101 4.660 0.060 0.000 0.342 370 W C 0.077 176.526 176.519 -0.117 0.000 1.237 370 W CA -0.413 56.806 57.345 -0.210 0.000 1.283 370 W CB 0.769 29.860 29.460 -0.616 0.000 1.131 370 W HN 0.441 nan 8.180 nan 0.000 0.606 371 Q N 4.501 123.700 119.800 -1.001 0.000 2.337 371 Q HA 0.146 4.522 4.340 0.060 0.000 0.264 371 Q C -0.684 174.426 176.000 -1.483 0.000 1.007 371 Q CA -0.938 54.357 55.803 -0.845 0.000 0.727 371 Q CB 1.709 30.195 28.738 -0.420 0.000 1.256 371 Q HN 0.629 nan 8.270 nan 0.000 0.467 372 R N 4.403 124.068 120.500 -1.392 0.000 2.446 372 R HA 0.100 4.476 4.340 0.060 0.000 0.314 372 R C -1.922 174.009 176.300 -0.616 0.000 1.003 372 R CA -0.594 54.742 56.100 -1.274 0.000 1.018 372 R CB 0.298 30.295 30.300 -0.505 0.000 0.945 372 R HN 0.206 nan 8.270 nan 0.000 0.419 373 P HA -0.087 nan 4.420 nan 0.000 0.266 373 P C -0.613 176.595 177.300 -0.153 0.000 1.193 373 P CA 0.452 63.416 63.100 -0.227 0.000 0.770 373 P CB 0.591 32.224 31.700 -0.111 0.000 0.836 374 M N 3.003 122.532 119.600 -0.119 0.000 2.367 374 M HA 0.457 4.973 4.480 0.060 0.000 0.339 374 M C 0.659 176.921 176.300 -0.063 0.000 1.177 374 M CA -0.823 54.423 55.300 -0.089 0.000 1.068 374 M CB 0.794 33.341 32.600 -0.088 0.000 1.602 374 M HN 0.348 nan 8.290 nan 0.000 0.457 375 I N -1.861 118.680 120.570 -0.050 0.000 3.100 375 I HA 0.586 4.792 4.170 0.060 0.000 0.312 375 I C -0.133 175.958 176.117 -0.044 0.000 1.063 375 I CA -0.970 60.307 61.300 -0.037 0.000 1.031 375 I CB 1.334 39.319 38.000 -0.024 0.000 1.243 375 I HN 0.369 nan 8.210 nan 0.000 0.483 376 D N 1.975 122.352 120.400 -0.039 0.000 2.363 376 D HA 0.095 4.771 4.640 0.060 0.000 0.240 376 D C -0.568 175.712 176.300 -0.033 0.000 1.236 376 D CA 0.322 54.293 54.000 -0.048 0.000 0.927 376 D CB 0.481 41.259 40.800 -0.037 0.000 1.150 376 D HN 0.554 nan 8.370 nan 0.000 0.458 377 N N 0.491 119.175 118.700 -0.026 0.000 2.417 377 N HA 0.225 5.001 4.740 0.060 0.000 0.274 377 N C -2.154 173.376 175.510 0.033 0.000 0.987 377 N CA -1.830 51.224 53.050 0.007 0.000 0.912 377 N CB 1.777 40.279 38.487 0.025 0.000 1.177 377 N HN -0.111 nan 8.380 nan 0.000 0.490 378 P HA -0.058 nan 4.420 nan 0.000 0.216 378 P C 0.240 177.534 177.300 -0.010 0.000 1.153 378 P CA 1.223 64.324 63.100 0.002 0.000 0.858 378 P CB 0.331 32.026 31.700 -0.008 0.000 0.789 379 N N -2.315 116.379 118.700 -0.011 0.000 2.322 379 N HA -0.018 4.758 4.740 0.060 0.000 0.194 379 N C 0.280 175.742 175.510 -0.081 0.000 1.126 379 N CA -0.111 52.904 53.050 -0.057 0.000 0.845 379 N CB -0.322 38.134 38.487 -0.052 0.000 0.976 379 N HN 0.246 nan 8.380 nan 0.000 0.475 380 Y N 2.034 122.262 120.300 -0.120 0.000 2.578 380 Y HA -0.058 4.528 4.550 0.060 0.000 0.339 380 Y C 1.182 176.949 175.900 -0.222 0.000 1.231 380 Y CA 0.736 58.761 58.100 -0.126 0.000 1.461 380 Y CB 0.761 39.171 38.460 -0.082 0.000 1.323 380 Y HN -0.251 nan 8.280 nan 0.000 0.590 381 K N 2.721 122.351 120.400 -1.283 0.000 2.606 381 K HA 0.375 4.731 4.320 0.060 0.000 0.199 381 K C 0.866 176.852 176.600 -1.024 0.000 1.403 381 K CA 0.773 56.332 56.287 -1.212 0.000 1.011 381 K CB 0.765 32.376 32.500 -1.481 0.000 1.623 381 K HN 0.967 nan 8.250 nan 0.000 0.512 382 G N 0.300 108.586 108.800 -0.858 0.000 1.676 382 G HA2 0.159 4.155 3.960 0.060 0.000 0.199 382 G HA3 0.159 4.155 3.960 0.060 0.000 0.199 382 G C -0.817 174.219 174.900 0.227 0.000 1.990 382 G CA 0.489 45.496 45.100 -0.155 0.000 1.393 382 G HN 0.520 nan 8.290 nan 0.000 0.449 383 K N -1.023 119.677 120.400 0.499 0.000 2.653 383 K HA 0.476 4.832 4.320 0.060 0.000 0.274 383 K C -0.782 175.952 176.600 0.223 0.000 0.974 383 K CA 0.321 56.821 56.287 0.356 0.000 0.868 383 K CB 0.088 32.702 32.500 0.190 0.000 1.408 383 K HN 1.478 nan 8.250 nan 0.000 0.397 384 W N 5.196 126.325 121.300 -0.285 0.000 2.520 384 W HA 0.060 4.756 4.660 0.060 0.000 0.337 384 W C 0.558 176.845 176.519 -0.386 0.000 1.406 384 W CA 0.540 57.534 57.345 -0.585 0.000 1.318 384 W CB 0.540 29.753 29.460 -0.410 0.000 1.338 384 W HN 0.706 nan 8.180 nan 0.000 0.570 385 K N 7.919 127.676 120.400 -1.071 0.000 2.403 385 K HA 0.266 4.622 4.320 0.060 0.000 0.235 385 K C -2.305 173.382 176.600 -1.522 0.000 1.142 385 K CA -1.404 54.304 56.287 -0.965 0.000 1.114 385 K CB 0.199 32.393 32.500 -0.510 0.000 1.777 385 K HN 0.123 nan 8.250 nan 0.000 0.424 386 P HA 0.077 nan 4.420 nan 0.000 0.268 386 P C -2.238 174.716 177.300 -0.576 0.000 1.205 386 P CA -0.890 61.541 63.100 -1.115 0.000 0.771 386 P CB 0.332 31.632 31.700 -0.666 0.000 0.858 387 P HA 0.148 nan 4.420 nan 0.000 0.272 387 P C -0.222 176.975 177.300 -0.172 0.000 1.240 387 P CA 0.002 62.967 63.100 -0.227 0.000 0.791 387 P CB 0.431 32.048 31.700 -0.138 0.000 0.978 388 M N 1.610 121.130 119.600 -0.133 0.000 2.367 388 M HA 0.504 5.020 4.480 0.060 0.000 0.339 388 M C 0.400 176.652 176.300 -0.080 0.000 1.177 388 M CA -0.789 54.447 55.300 -0.106 0.000 1.068 388 M CB 0.516 33.056 32.600 -0.099 0.000 1.602 388 M HN 0.382 nan 8.290 nan 0.000 0.457 389 I N -1.614 118.915 120.570 -0.068 0.000 2.913 389 I HA 0.520 4.726 4.170 0.060 0.000 0.302 389 I C -0.982 175.104 176.117 -0.052 0.000 1.246 389 I CA -1.104 60.164 61.300 -0.053 0.000 1.010 389 I CB 2.165 40.140 38.000 -0.042 0.000 1.259 389 I HN 0.331 nan 8.210 nan 0.000 0.434 390 D N 2.614 122.986 120.400 -0.046 0.000 2.449 390 D HA 0.140 4.816 4.640 0.060 0.000 0.236 390 D C 0.497 176.780 176.300 -0.028 0.000 1.149 390 D CA 0.562 54.534 54.000 -0.046 0.000 0.878 390 D CB 0.506 41.286 40.800 -0.032 0.000 1.198 390 D HN 0.797 nan 8.370 nan 0.000 0.446 391 N N 1.859 120.549 118.700 -0.016 0.000 2.918 391 N HA 0.242 5.018 4.740 0.060 0.000 0.247 391 N C -1.779 173.753 175.510 0.037 0.000 1.117 391 N CA -1.401 51.657 53.050 0.012 0.000 1.005 391 N CB 0.239 38.742 38.487 0.027 0.000 1.297 391 N HN 0.191 nan 8.380 nan 0.000 0.513 392 P HA -0.260 nan 4.420 nan 0.000 0.222 392 P C 0.094 177.388 177.300 -0.009 0.000 1.149 392 P CA 1.580 64.682 63.100 0.004 0.000 0.819 392 P CB 0.125 31.820 31.700 -0.008 0.000 0.754 393 N N -3.675 115.018 118.700 -0.012 0.000 2.194 393 N HA 0.013 4.789 4.740 0.060 0.000 0.231 393 N C -0.058 175.392 175.510 -0.100 0.000 1.247 393 N CA -0.350 52.657 53.050 -0.072 0.000 0.884 393 N CB 0.213 38.647 38.487 -0.088 0.000 1.146 393 N HN 0.167 nan 8.380 nan 0.000 0.516 394 Y N 4.765 124.991 120.300 -0.122 0.000 2.641 394 Y HA -0.051 4.535 4.550 0.060 0.000 0.338 394 Y C 0.621 176.427 175.900 -0.157 0.000 1.203 394 Y CA -0.453 57.577 58.100 -0.117 0.000 1.954 394 Y CB -0.744 37.686 38.460 -0.049 0.000 1.960 394 Y HN 0.080 nan 8.280 nan 0.000 0.417 395 Q N 3.994 123.389 119.800 -0.675 0.000 2.320 395 Q HA 0.162 4.538 4.340 0.060 0.000 0.262 395 Q C 0.844 176.397 176.000 -0.745 0.000 1.225 395 Q CA 0.227 55.529 55.803 -0.835 0.000 0.916 395 Q CB -0.198 27.653 28.738 -1.478 0.000 1.417 395 Q HN 0.840 nan 8.270 nan 0.000 0.462 396 G N 3.427 111.718 108.800 -0.850 0.000 2.882 396 G HA2 -0.199 3.797 3.960 0.060 0.000 0.229 396 G HA3 -0.199 3.797 3.960 0.060 0.000 0.229 396 G C 0.133 175.054 174.900 0.035 0.000 0.894 396 G CA -0.336 44.364 45.100 -0.667 0.000 0.963 396 G HN 0.855 nan 8.290 nan 0.000 0.415 397 I N 3.545 124.225 120.570 0.184 0.000 3.045 397 I HA -0.042 4.164 4.170 0.060 0.000 0.306 397 I C 0.949 177.230 176.117 0.273 0.000 1.232 397 I CA -0.926 60.572 61.300 0.331 0.000 1.415 397 I CB -0.054 38.104 38.000 0.263 0.000 1.364 397 I HN 0.588 nan 8.210 nan 0.000 0.538 398 W N 9.336 130.657 121.300 0.034 0.000 2.123 398 W HA 0.251 4.948 4.660 0.060 0.000 0.351 398 W C -0.909 175.437 176.519 -0.289 0.000 1.292 398 W CA -0.254 56.812 57.345 -0.465 0.000 1.263 398 W CB 0.535 29.295 29.460 -1.166 0.000 1.165 398 W HN 0.491 nan 8.180 nan 0.000 0.590 399 K N 3.922 123.543 120.400 -1.299 0.000 2.551 399 K HA 0.271 4.627 4.320 0.060 0.000 0.269 399 K C -2.488 173.484 176.600 -1.047 0.000 0.949 399 K CA -1.611 54.170 56.287 -0.844 0.000 0.849 399 K CB 1.660 33.888 32.500 -0.454 0.000 1.411 399 K HN 0.274 nan 8.250 nan 0.000 0.432 400 P HA 0.047 nan 4.420 nan 0.000 0.268 400 P C -0.289 176.811 177.300 -0.332 0.000 1.205 400 P CA -0.107 62.810 63.100 -0.305 0.000 0.771 400 P CB 0.264 31.887 31.700 -0.129 0.000 0.858 401 R N 1.956 122.292 120.500 -0.274 0.000 2.441 401 R HA 0.359 4.735 4.340 0.060 0.000 0.300 401 R C 1.074 177.294 176.300 -0.133 0.000 1.284 401 R CA 0.131 56.100 56.100 -0.219 0.000 1.069 401 R CB -1.835 28.366 30.300 -0.166 0.000 1.087 401 R HN 0.745 nan 8.270 nan 0.000 0.519 402 K N 0.619 120.941 120.400 -0.131 0.000 2.359 402 K HA 0.324 4.680 4.320 0.060 0.000 0.256 402 K C 0.347 176.908 176.600 -0.064 0.000 1.194 402 K CA 1.326 57.560 56.287 -0.088 0.000 1.234 402 K CB -1.413 31.037 32.500 -0.082 0.000 0.776 402 K HN 1.936 nan 8.250 nan 0.000 0.504 403 I N 2.839 123.379 120.570 -0.050 0.000 2.411 403 I HA 0.665 4.871 4.170 0.060 0.000 0.284 403 I C -1.750 174.351 176.117 -0.027 0.000 1.012 403 I CA -2.657 58.621 61.300 -0.035 0.000 1.119 403 I CB 0.931 38.913 38.000 -0.029 0.000 1.261 403 I HN 0.807 nan 8.210 nan 0.000 0.448 404 P HA -0.268 nan 4.420 nan 0.000 0.298 404 P C -0.627 176.663 177.300 -0.016 0.000 1.940 404 P CA 0.819 63.908 63.100 -0.018 0.000 1.718 404 P CB 0.290 31.982 31.700 -0.015 0.000 0.304 405 N N 0.289 118.981 118.700 -0.013 0.000 2.569 405 N HA 0.357 5.133 4.740 0.060 0.000 0.254 405 N C -1.965 173.541 175.510 -0.008 0.000 1.004 405 N CA -2.063 50.981 53.050 -0.010 0.000 0.904 405 N CB 0.508 38.989 38.487 -0.009 0.000 1.165 405 N HN 0.055 nan 8.380 nan 0.000 0.513 406 P HA 0.004 nan 4.420 nan 0.000 0.213 406 P C -0.106 177.191 177.300 -0.005 0.000 1.170 406 P CA 0.960 64.056 63.100 -0.006 0.000 0.889 406 P CB 0.292 31.988 31.700 -0.007 0.000 0.782 407 D N -0.833 119.564 120.400 -0.004 0.000 2.355 407 D HA -0.031 4.645 4.640 0.060 0.000 0.253 407 D C 0.477 176.779 176.300 0.003 0.000 1.187 407 D CA 0.190 54.189 54.000 -0.002 0.000 0.900 407 D CB -1.099 39.700 40.800 -0.002 0.000 0.915 407 D HN 0.158 nan 8.370 nan 0.000 0.516 408 F N 0.507 120.458 119.950 0.001 0.000 2.546 408 F HA 0.355 4.918 4.527 0.060 0.000 0.388 408 F C 0.877 176.683 175.800 0.010 0.000 1.051 408 F CA -0.657 57.345 58.000 0.004 0.000 1.130 408 F CB -1.295 37.705 39.000 0.001 0.000 1.044 408 F HN 0.072 nan 8.300 nan 0.000 0.553 409 F N 1.282 121.243 119.950 0.018 0.000 2.906 409 F HA 0.914 5.477 4.527 0.060 0.000 0.191 409 F C 0.277 176.097 175.800 0.034 0.000 1.351 409 F CA 0.149 58.168 58.000 0.031 0.000 0.928 409 F CB 0.164 39.196 39.000 0.053 0.000 2.092 409 F HN 0.773 nan 8.300 nan 0.000 0.523 410 E N -0.443 119.790 120.200 0.054 0.000 2.388 410 E HA 0.418 4.804 4.350 0.060 0.000 0.280 410 E C -1.342 175.294 176.600 0.061 0.000 1.019 410 E CA 0.178 56.606 56.400 0.048 0.000 0.806 410 E CB 1.156 30.882 29.700 0.044 0.000 1.246 410 E HN 1.017 nan 8.360 nan 0.000 0.443 411 D N 3.835 124.255 120.400 0.033 0.000 2.500 411 D HA 0.459 5.135 4.640 0.060 0.000 0.219 411 D C 0.803 177.135 176.300 0.054 0.000 1.137 411 D CA -0.134 53.879 54.000 0.021 0.000 0.946 411 D CB -0.413 40.385 40.800 -0.003 0.000 1.022 411 D HN 0.400 nan 8.370 nan 0.000 0.518 412 L N -0.534 120.746 121.223 0.095 0.000 2.483 412 L HA 0.600 4.976 4.340 0.060 0.000 0.159 412 L C 1.715 178.646 176.870 0.103 0.000 1.273 412 L CA 0.715 55.615 54.840 0.100 0.000 2.526 412 L CB -0.576 41.557 42.059 0.124 0.000 2.598 412 L HN 0.320 nan 8.230 nan 0.000 0.766 413 E N -1.242 119.037 120.200 0.131 0.000 2.947 413 E HA 0.357 4.743 4.350 0.060 0.000 0.229 413 E C -1.660 175.069 176.600 0.215 0.000 1.158 413 E CA -1.391 55.102 56.400 0.155 0.000 1.441 413 E CB -1.018 28.777 29.700 0.159 0.000 1.414 413 E HN 0.621 nan 8.360 nan 0.000 0.432 414 P HA -0.337 nan 4.420 nan 0.000 0.237 414 P C 1.271 178.690 177.300 0.198 0.000 1.091 414 P CA 2.098 65.314 63.100 0.192 0.000 1.015 414 P CB -0.221 31.547 31.700 0.113 0.000 0.745 415 F N -0.251 119.756 119.950 0.095 0.000 2.304 415 F HA -0.230 4.333 4.527 0.060 0.000 0.301 415 F C 1.404 177.263 175.800 0.097 0.000 1.052 415 F CA 1.814 59.890 58.000 0.127 0.000 1.389 415 F CB -0.911 38.209 39.000 0.200 0.000 1.081 415 F HN -0.145 nan 8.300 nan 0.000 0.538 416 K N 3.042 123.504 120.400 0.102 0.000 2.502 416 K HA 0.399 4.755 4.320 0.060 0.000 0.244 416 K C -0.022 176.492 176.600 -0.144 0.000 1.249 416 K CA 0.209 56.503 56.287 0.013 0.000 1.193 416 K CB -1.401 31.179 32.500 0.133 0.000 1.674 416 K HN 0.562 nan 8.250 nan 0.000 0.302 417 M N -0.496 118.798 119.600 -0.510 0.000 2.444 417 M HA 0.465 4.981 4.480 0.060 0.000 0.319 417 M C 0.544 176.602 176.300 -0.404 0.000 1.183 417 M CA -0.593 54.409 55.300 -0.497 0.000 1.032 417 M CB 1.091 33.284 32.600 -0.679 0.000 1.569 417 M HN 0.270 nan 8.290 nan 0.000 0.468 418 T N 0.430 114.891 114.554 -0.155 0.000 2.923 418 T HA 0.195 4.581 4.350 0.060 0.000 0.304 418 T C -2.233 172.576 174.700 0.181 0.000 1.044 418 T CA -0.904 61.208 62.100 0.020 0.000 1.141 418 T CB -0.519 68.360 68.868 0.018 0.000 1.023 418 T HN 0.624 nan 8.240 nan 0.000 0.533 419 P HA 0.326 nan 4.420 nan 0.000 0.274 419 P C -0.618 176.880 177.300 0.330 0.000 1.246 419 P CA -0.594 62.762 63.100 0.427 0.000 0.795 419 P CB 0.488 32.302 31.700 0.190 0.000 1.006 420 F N -1.581 118.441 119.950 0.121 0.000 2.594 420 F HA 0.690 5.252 4.527 0.057 0.000 0.335 420 F C 0.443 176.217 175.800 -0.042 0.000 1.058 420 F CA -0.996 57.002 58.000 -0.003 0.000 0.981 420 F CB 0.831 39.796 39.000 -0.059 0.000 1.289 420 F HN 0.144 nan 8.300 nan 0.000 0.490 421 S N -0.119 115.622 115.700 0.069 0.000 2.787 421 S HA 0.686 5.192 4.470 0.060 0.000 0.255 421 S C -0.073 174.503 174.600 -0.040 0.000 1.051 421 S CA 0.227 58.386 58.200 -0.068 0.000 1.124 421 S CB 0.627 63.789 63.200 -0.063 0.000 1.104 421 S HN 1.005 nan 8.310 nan 0.000 0.623 422 A N 1.281 124.111 122.820 0.017 0.000 2.594 422 A HA 0.828 5.184 4.320 0.060 0.000 0.291 422 A C -1.720 175.741 177.584 -0.205 0.000 1.105 422 A CA -0.621 51.329 52.037 -0.145 0.000 0.694 422 A CB 1.174 20.030 19.000 -0.241 0.000 1.291 422 A HN 0.329 nan 8.150 nan 0.000 0.410 423 I N 1.227 121.547 120.570 -0.416 0.000 2.436 423 I HA 0.726 4.932 4.170 0.060 0.000 0.289 423 I C 0.029 175.873 176.117 -0.455 0.000 1.010 423 I CA -0.164 60.837 61.300 -0.498 0.000 1.098 423 I CB 1.464 39.011 38.000 -0.756 0.000 1.266 423 I HN 0.895 nan 8.210 nan 0.000 0.434 424 G N 6.643 115.263 108.800 -0.299 0.000 3.022 424 G HA2 0.740 4.736 3.960 0.060 0.000 0.284 424 G HA3 0.740 4.736 3.960 0.060 0.000 0.284 424 G C -1.907 172.973 174.900 -0.033 0.000 1.375 424 G CA -0.645 44.411 45.100 -0.074 0.000 0.902 424 G HN 0.450 nan 8.290 nan 0.000 0.538 425 L N 0.496 121.754 121.223 0.058 0.000 2.573 425 L HA 0.372 4.747 4.340 0.060 0.000 0.260 425 L C -0.350 176.414 176.870 -0.178 0.000 0.997 425 L CA -0.233 54.509 54.840 -0.164 0.000 0.890 425 L CB 2.134 44.010 42.059 -0.306 0.000 1.179 425 L HN 0.665 nan 8.230 nan 0.000 0.439 426 E N 4.897 124.894 120.200 -0.337 0.000 2.042 426 E HA 0.435 4.821 4.350 0.060 0.000 0.260 426 E C -1.322 175.104 176.600 -0.291 0.000 0.975 426 E CA -0.358 55.789 56.400 -0.421 0.000 0.799 426 E CB 0.551 29.829 29.700 -0.703 0.000 1.131 426 E HN 0.529 nan 8.360 nan 0.000 0.423 427 L N 4.183 125.342 121.223 -0.105 0.000 2.329 427 L HA 0.343 4.719 4.340 0.060 0.000 0.279 427 L C 1.056 178.059 176.870 0.221 0.000 1.014 427 L CA -0.965 53.873 54.840 -0.003 0.000 0.814 427 L CB 1.405 43.476 42.059 0.021 0.000 1.257 427 L HN 0.673 nan 8.230 nan 0.000 0.424 428 W N 3.676 124.987 121.300 0.019 0.000 2.327 428 W HA 0.075 4.770 4.660 0.059 0.000 0.320 428 W C 1.149 177.693 176.519 0.043 0.000 1.161 428 W CA 1.046 58.409 57.345 0.030 0.000 1.232 428 W CB 0.117 29.609 29.460 0.053 0.000 1.203 428 W HN 0.855 nan 8.180 nan 0.000 0.453 429 S N -0.546 115.194 115.700 0.067 0.000 3.983 429 S HA -0.239 4.267 4.470 0.060 0.000 0.638 429 S C -0.037 174.223 174.600 -0.567 0.000 1.663 429 S CA 1.220 59.321 58.200 -0.164 0.000 1.838 429 S CB -1.297 61.883 63.200 -0.033 0.000 0.328 429 S HN 0.755 nan 8.310 nan 0.000 1.784 430 M N -2.260 117.132 119.600 -0.347 0.000 1.538 430 M HA 0.345 4.861 4.480 0.060 0.000 0.174 430 M C 0.560 176.744 176.300 -0.193 0.000 1.189 430 M CA 1.831 56.914 55.300 -0.362 0.000 0.763 430 M CB 0.230 32.657 32.600 -0.288 0.000 1.633 430 M HN 1.501 nan 8.290 nan 0.000 0.618 431 T N 0.686 115.183 114.554 -0.096 0.000 2.943 431 T HA 0.696 5.082 4.350 0.060 0.000 0.284 431 T C 0.364 175.057 174.700 -0.012 0.000 1.015 431 T CA 0.167 62.243 62.100 -0.040 0.000 1.042 431 T CB 0.941 69.812 68.868 0.005 0.000 1.055 431 T HN 0.527 nan 8.240 nan 0.000 0.500 432 S N 2.016 117.709 115.700 -0.012 0.000 2.397 432 S HA 0.421 4.927 4.470 0.060 0.000 0.261 432 S C 1.295 175.913 174.600 0.029 0.000 1.187 432 S CA 0.957 59.151 58.200 -0.010 0.000 1.023 432 S CB -0.771 62.413 63.200 -0.026 0.000 1.103 432 S HN 1.444 nan 8.310 nan 0.000 0.474 433 D N -1.036 119.380 120.400 0.026 0.000 2.913 433 D HA -0.151 4.525 4.640 0.060 0.000 0.228 433 D C 0.242 176.581 176.300 0.066 0.000 1.180 433 D CA 1.258 55.287 54.000 0.048 0.000 0.761 433 D CB -2.303 38.511 40.800 0.024 0.000 1.085 433 D HN 0.633 nan 8.370 nan 0.000 0.420 434 I N -0.789 119.821 120.570 0.066 0.000 2.618 434 I HA 0.390 4.596 4.170 0.060 0.000 0.284 434 I C 0.519 176.591 176.117 -0.074 0.000 1.146 434 I CA -0.231 61.033 61.300 -0.059 0.000 1.425 434 I CB 0.666 38.633 38.000 -0.054 0.000 1.383 434 I HN 0.307 nan 8.210 nan 0.000 0.562 435 F N 7.723 127.404 119.950 -0.449 0.000 2.385 435 F HA 0.467 5.029 4.527 0.058 0.000 0.360 435 F C -0.579 174.915 175.800 -0.511 0.000 1.122 435 F CA -0.616 57.186 58.000 -0.330 0.000 1.090 435 F CB 0.490 39.372 39.000 -0.197 0.000 1.150 435 F HN 0.124 nan 8.300 nan 0.000 0.472 436 F N 3.587 123.255 119.950 -0.470 0.000 2.507 436 F HA 0.571 5.134 4.527 0.059 0.000 0.327 436 F C -0.039 175.390 175.800 -0.619 0.000 1.068 436 F CA -0.618 57.149 58.000 -0.387 0.000 0.965 436 F CB 1.764 40.710 39.000 -0.091 0.000 1.192 436 F HN 0.424 nan 8.300 nan 0.000 0.476 437 D N -1.212 118.999 120.400 -0.316 0.000 2.769 437 D HA 0.198 4.874 4.640 0.060 0.000 0.309 437 D C -1.096 175.192 176.300 -0.021 0.000 1.315 437 D CA -0.685 53.262 54.000 -0.088 0.000 0.780 437 D CB 0.841 41.574 40.800 -0.111 0.000 1.312 437 D HN 0.606 nan 8.370 nan 0.000 0.437 438 N N -0.146 118.741 118.700 0.310 0.000 2.677 438 N HA -0.244 4.532 4.740 0.060 0.000 0.249 438 N C -0.764 175.130 175.510 0.641 0.000 1.073 438 N CA 0.087 53.519 53.050 0.637 0.000 0.737 438 N CB -1.020 37.756 38.487 0.481 0.000 0.999 438 N HN 0.173 nan 8.380 nan 0.000 0.543 439 F N 0.648 120.928 119.950 0.551 0.000 2.571 439 F HA 0.223 4.786 4.527 0.061 0.000 0.390 439 F C 1.193 177.161 175.800 0.279 0.000 1.043 439 F CA 0.501 58.770 58.000 0.448 0.000 1.164 439 F CB -0.055 39.249 39.000 0.507 0.000 1.049 439 F HN -0.015 nan 8.300 nan 0.000 0.552 440 I N 2.592 123.344 120.570 0.304 0.000 2.686 440 I HA 0.780 4.986 4.170 0.060 0.000 0.295 440 I C -1.187 174.986 176.117 0.093 0.000 1.114 440 I CA -1.015 60.260 61.300 -0.042 0.000 1.038 440 I CB 2.111 39.761 38.000 -0.583 0.000 1.238 440 I HN 0.277 nan 8.210 nan 0.000 0.420 441 V N 4.704 124.679 119.914 0.102 0.000 2.445 441 V HA 0.578 4.734 4.120 0.060 0.000 0.283 441 V C -0.288 175.915 176.094 0.180 0.000 1.014 441 V CA -0.753 61.610 62.300 0.104 0.000 0.852 441 V CB 0.680 32.556 31.823 0.089 0.000 1.021 441 V HN 1.292 nan 8.190 nan 0.000 0.435 442 C N 2.786 122.192 119.300 0.176 0.000 2.973 442 C HA 0.854 5.350 4.460 0.060 0.000 0.329 442 C C 1.632 176.811 174.990 0.316 0.000 1.327 442 C CA 0.468 59.652 59.018 0.277 0.000 1.632 442 C CB 1.807 29.643 27.740 0.161 0.000 2.098 442 C HN 0.937 nan 8.230 nan 0.000 0.469 443 G N 0.316 109.325 108.800 0.348 0.000 2.719 443 G HA2 0.148 4.144 3.960 0.060 0.000 0.211 443 G HA3 0.148 4.144 3.960 0.060 0.000 0.211 443 G C 0.298 175.310 174.900 0.188 0.000 1.140 443 G CA 0.344 45.630 45.100 0.309 0.000 0.790 443 G HN 0.837 nan 8.290 nan 0.000 0.529 444 D N -0.083 120.403 120.400 0.144 0.000 2.264 444 D HA 0.425 5.101 4.640 0.060 0.000 0.249 444 D C 1.621 177.987 176.300 0.109 0.000 1.070 444 D CA -0.116 53.947 54.000 0.105 0.000 0.912 444 D CB 1.492 42.340 40.800 0.080 0.000 1.193 444 D HN 0.106 nan 8.370 nan 0.000 0.427 445 R N 2.692 123.249 120.500 0.095 0.000 2.100 445 R HA -0.018 4.358 4.340 0.060 0.000 0.220 445 R C 2.454 178.813 176.300 0.099 0.000 1.091 445 R CA 1.977 58.135 56.100 0.096 0.000 0.986 445 R CB -1.467 28.883 30.300 0.083 0.000 0.888 445 R HN 0.653 nan 8.270 nan 0.000 0.444 446 R N 0.294 120.847 120.500 0.088 0.000 2.055 446 R HA 0.100 4.476 4.340 0.060 0.000 0.228 446 R C 2.609 178.974 176.300 0.109 0.000 1.143 446 R CA 1.490 57.644 56.100 0.089 0.000 0.945 446 R CB -1.533 28.809 30.300 0.071 0.000 0.841 446 R HN 0.324 nan 8.270 nan 0.000 0.429 447 V N 1.016 120.991 119.914 0.102 0.000 2.511 447 V HA -0.266 3.890 4.120 0.060 0.000 0.257 447 V C 2.379 178.567 176.094 0.158 0.000 1.088 447 V CA 2.147 64.516 62.300 0.114 0.000 1.098 447 V CB -0.424 31.453 31.823 0.090 0.000 0.674 447 V HN 0.450 nan 8.190 nan 0.000 0.470 448 V N -0.811 119.198 119.914 0.158 0.000 2.685 448 V HA -0.074 4.082 4.120 0.060 0.000 0.244 448 V C 1.982 178.214 176.094 0.230 0.000 1.054 448 V CA 1.504 63.924 62.300 0.200 0.000 1.076 448 V CB -0.332 31.586 31.823 0.159 0.000 0.725 448 V HN 0.472 nan 8.190 nan 0.000 0.467 449 D N 0.701 121.204 120.400 0.173 0.000 2.263 449 D HA -0.162 4.514 4.640 0.060 0.000 0.208 449 D C 1.638 178.037 176.300 0.164 0.000 0.971 449 D CA 1.430 55.525 54.000 0.158 0.000 0.867 449 D CB 0.012 40.884 40.800 0.119 0.000 0.929 449 D HN 0.776 nan 8.370 nan 0.000 0.492 450 D N -0.619 119.886 120.400 0.175 0.000 2.154 450 D HA -0.170 4.506 4.640 0.060 0.000 0.211 450 D C 1.896 178.312 176.300 0.194 0.000 0.977 450 D CA 0.146 54.240 54.000 0.157 0.000 0.869 450 D CB -1.369 39.516 40.800 0.141 0.000 1.022 450 D HN 0.270 nan 8.370 nan 0.000 0.461 451 W N 2.301 123.654 121.300 0.088 0.000 2.337 451 W HA -0.238 4.452 4.660 0.049 0.000 0.272 451 W C 1.593 178.187 176.519 0.125 0.000 1.203 451 W CA 2.035 59.439 57.345 0.099 0.000 1.165 451 W CB -0.191 29.331 29.460 0.104 0.000 1.133 451 W HN 0.136 nan 8.180 nan 0.000 0.571 452 A N 1.226 124.159 122.820 0.190 0.000 1.835 452 A HA -0.186 4.170 4.320 0.060 0.000 0.213 452 A C 1.704 179.356 177.584 0.114 0.000 1.210 452 A CA 1.634 53.770 52.037 0.164 0.000 0.605 452 A CB -1.195 17.951 19.000 0.243 0.000 0.860 452 A HN 0.319 nan 8.150 nan 0.000 0.447 453 N N 0.757 119.520 118.700 0.106 0.000 2.443 453 N HA -0.095 4.681 4.740 0.060 0.000 0.184 453 N C 0.975 176.464 175.510 -0.035 0.000 1.037 453 N CA 1.335 54.412 53.050 0.045 0.000 0.896 453 N CB -0.123 38.388 38.487 0.040 0.000 0.959 453 N HN 0.496 nan 8.380 nan 0.000 0.442 454 D N -0.337 120.022 120.400 -0.068 0.000 2.107 454 D HA -0.017 4.659 4.640 0.060 0.000 0.204 454 D C 1.892 178.062 176.300 -0.217 0.000 0.978 454 D CA 1.256 55.173 54.000 -0.137 0.000 0.852 454 D CB -0.795 39.914 40.800 -0.153 0.000 1.008 454 D HN 0.247 nan 8.370 nan 0.000 0.458 455 G N 0.285 108.854 108.800 -0.385 0.000 2.707 455 G HA2 -0.247 3.749 3.960 0.060 0.000 0.204 455 G HA3 -0.247 3.749 3.960 0.060 0.000 0.204 455 G C 1.270 176.124 174.900 -0.076 0.000 1.435 455 G CA 0.647 45.534 45.100 -0.353 0.000 0.890 455 G HN 0.304 nan 8.290 nan 0.000 0.552 456 W N 1.918 123.113 121.300 -0.174 0.000 2.290 456 W HA -0.155 4.529 4.660 0.040 0.000 0.318 456 W C 2.513 178.987 176.519 -0.074 0.000 1.248 456 W CA 2.747 60.040 57.345 -0.086 0.000 1.263 456 W CB -0.711 28.716 29.460 -0.055 0.000 1.147 456 W HN 0.248 nan 8.180 nan 0.000 0.494 457 G N 0.706 109.449 108.800 -0.094 0.000 2.549 457 G HA2 -0.193 3.803 3.960 0.060 0.000 0.222 457 G HA3 -0.193 3.803 3.960 0.060 0.000 0.222 457 G C 0.760 175.480 174.900 -0.301 0.000 1.100 457 G CA 0.755 45.677 45.100 -0.296 0.000 0.739 457 G HN 0.295 nan 8.290 nan 0.000 0.577 458 L N 0.000 121.090 121.223 -0.222 0.000 2.949 458 L HA 0.000 4.376 4.340 0.060 0.000 0.249 458 L CA 0.000 54.737 54.840 -0.172 0.000 0.813 458 L CB 0.000 41.993 42.059 -0.109 0.000 0.961 458 L HN 0.000 nan 8.230 nan 0.000 0.502