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 3k3a_1_C DATA FIRST_RESID 78 DATA SEQUENCE PEWTYPRLSc PGSTFQKALL ISPHRFGETK GNSAPLIIRE PFIAcGPKEc DATA SEQUENCE KHFALTHYAA QPGGYYNGTR GDRNKLRHLI SVKLGKIPTV ENSIFHMAAW DATA SEQUENCE SGSAcHDGKE WTYIGVDGPE NNALLKIKYG EAYTDTYHSY ANNILRTQES DATA SEQUENCE AcNcIGGNcY LMITDGSASG ISECRFLKIR EGRIIKEIFP TGRVKHTEEc DATA SEQUENCE TcGFASNKTI EcAcRDNSYT AKRPFVKLNV ETDTAEIRLM cTETYLDTPR DATA SEQUENCE PDDGSITGPc ESNGDKGSGG IKGGFVHQRM ASKIGRWYSR TMSKTKRMGM DATA SEQUENCE GLYVKYDGDP WTDSDALALS GVMVSMEEPG WYSFGFEIKD KKcDVPcIGI DATA SEQUENCE EMVHDGGKET WHSAATAIYc LMGSGQLLWD TVTGVDMAL 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 78 P HA 0.000 nan 4.420 nan 0.000 0.216 78 P C 0.000 177.195 177.300 -0.176 0.000 1.155 78 P CA 0.000 63.043 63.100 -0.095 0.000 0.800 78 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 79 E N -0.187 119.921 120.200 -0.153 0.000 2.378 79 E HA 0.367 4.689 4.350 -0.047 0.000 0.265 79 E C -0.759 175.757 176.600 -0.140 0.000 0.932 79 E CA -0.391 55.879 56.400 -0.217 0.000 0.795 79 E CB 1.146 30.808 29.700 -0.063 0.000 1.296 79 E HN 0.402 nan 8.360 nan 0.000 0.438 80 W N 0.556 121.876 121.300 0.033 0.000 2.170 80 W HA 0.109 4.741 4.660 -0.047 0.000 0.342 80 W C 1.200 177.675 176.519 -0.072 0.000 1.294 80 W CA 0.118 57.426 57.345 -0.063 0.000 1.246 80 W CB 0.341 29.708 29.460 -0.156 0.000 1.156 80 W HN 0.148 nan 8.180 nan 0.000 0.572 81 T N 1.998 116.617 114.554 0.108 0.000 2.928 81 T HA 0.496 4.818 4.350 -0.047 0.000 0.284 81 T C -1.290 173.226 174.700 -0.307 0.000 1.008 81 T CA -0.279 61.833 62.100 0.020 0.000 1.057 81 T CB 0.395 69.294 68.868 0.051 0.000 1.018 81 T HN 0.263 nan 8.240 nan 0.000 0.493 82 Y N 2.143 122.411 120.300 -0.054 0.000 2.553 82 Y HA 0.478 5.000 4.550 -0.046 0.000 0.347 82 Y C -2.003 173.748 175.900 -0.248 0.000 1.019 82 Y CA -2.342 55.640 58.100 -0.196 0.000 1.032 82 Y CB 1.683 40.058 38.460 -0.142 0.000 1.284 82 Y HN 0.518 nan 8.280 nan 0.000 0.466 83 P HA 0.215 nan 4.420 nan 0.000 0.268 83 P C -0.918 176.345 177.300 -0.062 0.000 1.204 83 P CA -0.034 62.945 63.100 -0.203 0.000 0.768 83 P CB 1.148 32.639 31.700 -0.349 0.000 0.842 84 R N 1.248 121.742 120.500 -0.011 0.000 2.893 84 R HA 0.554 4.866 4.340 -0.047 0.000 0.245 84 R C -0.257 176.052 176.300 0.014 0.000 1.192 84 R CA -1.214 54.887 56.100 0.002 0.000 1.077 84 R CB 0.000 30.308 30.300 0.012 0.000 1.253 84 R HN 0.240 nan 8.270 nan 0.000 0.505 85 L N 1.115 122.348 121.223 0.015 0.000 2.453 85 L HA 0.113 4.425 4.340 -0.047 0.000 0.272 85 L C 0.021 176.915 176.870 0.039 0.000 1.182 85 L CA 0.685 55.543 54.840 0.030 0.000 0.858 85 L CB 0.611 42.685 42.059 0.025 0.000 1.120 85 L HN 0.604 nan 8.230 nan 0.000 0.474 86 S N 1.373 117.109 115.700 0.059 0.000 2.589 86 S HA 0.149 4.592 4.470 -0.047 0.000 0.265 86 S C 0.131 174.758 174.600 0.044 0.000 1.342 86 S CA -0.830 57.404 58.200 0.056 0.000 1.005 86 S CB 0.378 63.632 63.200 0.090 0.000 0.909 86 S HN 0.698 nan 8.310 nan 0.000 0.555 87 c N 2.834 121.448 118.600 0.023 0.000 2.656 87 c HA 0.341 4.883 4.570 -0.047 0.000 0.391 87 c C -1.808 172.300 174.090 0.029 0.000 1.300 87 c CA -1.138 55.199 56.329 0.013 0.000 2.302 87 c CB -0.802 41.701 42.510 -0.012 0.000 2.655 87 c HN 0.612 nan 8.230 nan 0.000 0.656 88 P HA 0.419 nan 4.420 nan 0.000 0.267 88 P C -0.013 177.312 177.300 0.042 0.000 1.200 88 P CA 1.044 64.168 63.100 0.040 0.000 0.772 88 P CB 0.203 31.919 31.700 0.026 0.000 0.855 89 G N -0.018 108.828 108.800 0.076 0.000 2.352 89 G HA2 0.324 4.257 3.960 -0.047 0.000 0.305 89 G HA3 0.324 4.257 3.960 -0.047 0.000 0.305 89 G C -0.303 174.702 174.900 0.175 0.000 1.537 89 G CA -0.133 45.021 45.100 0.090 0.000 0.959 89 G HN 0.431 nan 8.290 nan 0.000 0.668 90 S N -1.507 114.312 115.700 0.197 0.000 2.780 90 S HA 0.596 5.038 4.470 -0.047 0.000 0.248 90 S C 0.380 175.224 174.600 0.408 0.000 1.036 90 S CA 0.625 59.015 58.200 0.316 0.000 1.061 90 S CB 1.091 64.415 63.200 0.206 0.000 1.037 90 S HN 1.398 nan 8.310 nan 0.000 0.584 91 T N 1.181 115.910 114.554 0.291 0.000 2.923 91 T HA 0.648 4.970 4.350 -0.047 0.000 0.311 91 T C -1.655 173.157 174.700 0.186 0.000 1.183 91 T CA -0.474 61.804 62.100 0.296 0.000 1.020 91 T CB 0.670 69.674 68.868 0.227 0.000 1.165 91 T HN 0.063 nan 8.240 nan 0.000 0.482 92 F N 3.269 123.084 119.950 -0.224 0.000 2.418 92 F HA 0.566 5.066 4.527 -0.045 0.000 0.341 92 F C 0.981 176.794 175.800 0.023 0.000 1.120 92 F CA -0.310 57.568 58.000 -0.203 0.000 1.232 92 F CB 1.014 39.839 39.000 -0.291 0.000 1.175 92 F HN 0.392 nan 8.300 nan 0.000 0.569 93 Q N 0.964 120.842 119.800 0.130 0.000 2.495 93 Q HA 0.245 4.557 4.340 -0.047 0.000 0.287 93 Q C -0.937 175.075 176.000 0.021 0.000 1.078 93 Q CA -1.200 54.692 55.803 0.147 0.000 0.793 93 Q CB 2.530 31.288 28.738 0.033 0.000 1.459 93 Q HN 0.532 nan 8.270 nan 0.000 0.422 94 K N 0.327 120.642 120.400 -0.143 0.000 2.379 94 K HA 0.339 4.632 4.320 -0.047 0.000 0.284 94 K C 0.093 176.478 176.600 -0.358 0.000 1.044 94 K CA 0.458 56.321 56.287 -0.706 0.000 0.974 94 K CB 0.535 32.815 32.500 -0.366 0.000 0.962 94 K HN 0.683 nan 8.250 nan 0.000 0.474 95 A N 4.795 127.388 122.820 -0.378 0.000 1.983 95 A HA 0.238 4.530 4.320 -0.047 0.000 0.207 95 A C -0.229 177.288 177.584 -0.112 0.000 1.412 95 A CA 0.202 52.130 52.037 -0.180 0.000 0.750 95 A CB 0.173 19.089 19.000 -0.140 0.000 1.047 95 A HN 0.602 nan 8.150 nan 0.000 0.504 96 L N -1.301 119.857 121.223 -0.108 0.000 2.556 96 L HA 0.697 5.009 4.340 -0.047 0.000 0.257 96 L C -2.002 174.850 176.870 -0.030 0.000 0.955 96 L CA -0.558 54.255 54.840 -0.044 0.000 0.850 96 L CB 2.105 44.155 42.059 -0.014 0.000 1.398 96 L HN 0.270 nan 8.230 nan 0.000 0.412 97 L N 4.929 126.150 121.223 -0.004 0.000 2.333 97 L HA 0.688 5.000 4.340 -0.047 0.000 0.280 97 L C -1.380 175.515 176.870 0.041 0.000 1.004 97 L CA -0.244 54.609 54.840 0.021 0.000 0.820 97 L CB 1.558 43.628 42.059 0.018 0.000 1.247 97 L HN 0.483 nan 8.230 nan 0.000 0.416 98 I N 4.381 124.987 120.570 0.060 0.000 2.388 98 I HA 0.259 4.401 4.170 -0.047 0.000 0.281 98 I C 0.016 176.209 176.117 0.127 0.000 1.046 98 I CA -0.040 61.320 61.300 0.101 0.000 1.187 98 I CB 0.833 38.908 38.000 0.126 0.000 1.351 98 I HN 0.668 nan 8.210 nan 0.000 0.472 99 S N 8.301 124.052 115.700 0.085 0.000 2.426 99 S HA 0.446 4.888 4.470 -0.047 0.000 0.236 99 S C -1.660 172.920 174.600 -0.034 0.000 1.368 99 S CA -1.260 56.982 58.200 0.070 0.000 1.154 99 S CB 0.744 63.963 63.200 0.032 0.000 1.037 99 S HN 0.277 nan 8.310 nan 0.000 0.481 100 P HA -0.009 nan 4.420 nan 0.000 0.225 100 P C 0.820 177.943 177.300 -0.294 0.000 1.156 100 P CA 0.716 63.762 63.100 -0.090 0.000 0.787 100 P CB 0.003 31.565 31.700 -0.230 0.000 0.802 101 H N -0.915 118.075 119.070 -0.133 0.000 2.556 101 H HA 0.164 4.695 4.556 -0.042 0.000 0.268 101 H C 1.610 176.759 175.328 -0.297 0.000 0.996 101 H CA 0.439 56.321 56.048 -0.275 0.000 1.157 101 H CB -0.006 29.489 29.762 -0.445 0.000 1.355 101 H HN 0.022 nan 8.280 nan 0.000 0.597 102 R N 0.325 120.594 120.500 -0.385 0.000 2.355 102 R HA -0.086 4.226 4.340 -0.047 0.000 0.219 102 R C 0.381 176.326 176.300 -0.592 0.000 1.107 102 R CA 0.616 56.358 56.100 -0.597 0.000 1.021 102 R CB -0.231 29.489 30.300 -0.967 0.000 0.852 102 R HN 0.302 nan 8.270 nan 0.000 0.475 103 F N -2.517 117.392 119.950 -0.068 0.000 2.798 103 F HA 0.309 4.815 4.527 -0.035 0.000 0.328 103 F C 1.608 177.354 175.800 -0.091 0.000 1.098 103 F CA -0.494 57.460 58.000 -0.076 0.000 1.172 103 F CB 0.148 39.092 39.000 -0.094 0.000 1.072 103 F HN -0.143 nan 8.300 nan 0.000 0.555 104 G N 0.721 109.529 108.800 0.014 0.000 3.782 104 G HA2 0.255 4.187 3.960 -0.047 0.000 0.288 104 G HA3 0.255 4.187 3.960 -0.047 0.000 0.288 104 G C -0.183 174.687 174.900 -0.049 0.000 1.300 104 G CA -0.206 44.862 45.100 -0.054 0.000 1.261 104 G HN 0.104 nan 8.290 nan 0.000 0.591 105 E N -0.465 119.741 120.200 0.009 0.000 2.354 105 E HA 0.302 4.624 4.350 -0.047 0.000 0.269 105 E C 1.382 178.001 176.600 0.032 0.000 1.036 105 E CA -0.276 56.140 56.400 0.028 0.000 0.876 105 E CB 0.943 30.666 29.700 0.038 0.000 1.009 105 E HN -0.032 nan 8.360 nan 0.000 0.416 106 T N 2.479 117.060 114.554 0.045 0.000 2.624 106 T HA -0.233 4.089 4.350 -0.047 0.000 0.266 106 T C 1.233 175.951 174.700 0.030 0.000 1.050 106 T CA 1.578 63.703 62.100 0.042 0.000 1.163 106 T CB -0.072 68.827 68.868 0.052 0.000 0.861 106 T HN 0.359 nan 8.240 nan 0.000 0.443 107 K N 0.913 121.332 120.400 0.032 0.000 2.486 107 K HA 0.151 4.443 4.320 -0.047 0.000 0.194 107 K C 1.245 177.860 176.600 0.026 0.000 1.033 107 K CA 0.129 56.432 56.287 0.027 0.000 1.004 107 K CB -0.231 32.286 32.500 0.028 0.000 0.798 107 K HN 0.421 nan 8.250 nan 0.000 0.495 108 G N 1.019 109.837 108.800 0.031 0.000 2.532 108 G HA2 0.174 4.106 3.960 -0.047 0.000 0.291 108 G HA3 0.174 4.106 3.960 -0.047 0.000 0.291 108 G C -0.012 174.898 174.900 0.017 0.000 1.349 108 G CA -0.482 44.638 45.100 0.034 0.000 1.038 108 G HN 0.092 nan 8.290 nan 0.000 0.518 109 N N -0.483 118.222 118.700 0.008 0.000 2.547 109 N HA 0.244 4.957 4.740 -0.047 0.000 0.285 109 N C -0.773 174.720 175.510 -0.029 0.000 1.600 109 N CA -0.178 52.865 53.050 -0.011 0.000 0.872 109 N CB 1.286 39.763 38.487 -0.018 0.000 1.412 109 N HN 0.264 nan 8.380 nan 0.000 0.489 110 S N -0.070 115.618 115.700 -0.021 0.000 2.671 110 S HA 0.828 5.270 4.470 -0.047 0.000 0.299 110 S C -0.477 174.106 174.600 -0.029 0.000 1.116 110 S CA -0.677 57.497 58.200 -0.044 0.000 0.912 110 S CB 2.461 65.627 63.200 -0.056 0.000 1.130 110 S HN 0.213 nan 8.310 nan 0.000 0.501 111 A N 2.762 125.555 122.820 -0.045 0.000 3.082 111 A HA 0.565 4.857 4.320 -0.047 0.000 0.328 111 A C -2.984 174.565 177.584 -0.059 0.000 1.089 111 A CA -1.405 50.612 52.037 -0.034 0.000 0.802 111 A CB 0.242 19.232 19.000 -0.017 0.000 1.138 111 A HN 0.442 nan 8.150 nan 0.000 0.474 112 P HA 0.244 nan 4.420 nan 0.000 0.275 112 P C -0.208 177.020 177.300 -0.120 0.000 1.227 112 P CA 0.036 63.027 63.100 -0.183 0.000 0.781 112 P CB 1.130 32.584 31.700 -0.410 0.000 0.906 113 L N 3.454 124.615 121.223 -0.104 0.000 2.371 113 L HA 0.274 4.586 4.340 -0.047 0.000 0.272 113 L C 0.992 177.910 176.870 0.081 0.000 1.124 113 L CA -0.719 54.108 54.840 -0.021 0.000 0.816 113 L CB 0.291 42.290 42.059 -0.100 0.000 1.129 113 L HN 0.272 nan 8.230 nan 0.000 0.448 114 I N 4.792 125.461 120.570 0.165 0.000 2.436 114 I HA 0.130 4.272 4.170 -0.047 0.000 0.289 114 I C 0.064 176.319 176.117 0.230 0.000 1.083 114 I CA 0.138 61.586 61.300 0.246 0.000 1.372 114 I CB 0.435 38.597 38.000 0.269 0.000 1.408 114 I HN 0.450 nan 8.210 nan 0.000 0.516 115 I N 4.914 125.617 120.570 0.222 0.000 3.343 115 I HA 0.753 4.895 4.170 -0.047 0.000 0.315 115 I C -0.448 175.764 176.117 0.159 0.000 1.153 115 I CA -0.811 60.575 61.300 0.142 0.000 0.952 115 I CB 1.951 39.972 38.000 0.035 0.000 1.287 115 I HN 0.422 nan 8.210 nan 0.000 0.472 116 R N -0.291 120.274 120.500 0.108 0.000 2.826 116 R HA 0.351 4.663 4.340 -0.047 0.000 0.269 116 R C -1.225 175.141 176.300 0.111 0.000 1.031 116 R CA -0.931 55.220 56.100 0.084 0.000 0.900 116 R CB 1.431 31.785 30.300 0.092 0.000 1.318 116 R HN 0.785 nan 8.270 nan 0.000 0.447 117 E N 0.346 120.624 120.200 0.129 0.000 2.228 117 E HA -0.161 4.161 4.350 -0.047 0.000 0.213 117 E C -2.449 174.341 176.600 0.315 0.000 1.282 117 E CA 0.508 57.068 56.400 0.266 0.000 0.707 117 E CB -1.074 28.796 29.700 0.282 0.000 1.150 117 E HN 0.243 nan 8.360 nan 0.000 0.362 118 P HA 0.336 nan 4.420 nan 0.000 0.272 118 P C -0.207 177.129 177.300 0.059 0.000 1.240 118 P CA -0.065 63.149 63.100 0.191 0.000 0.791 118 P CB 0.455 32.348 31.700 0.323 0.000 0.978 119 F N -2.114 117.631 119.950 -0.342 0.000 2.740 119 F HA 0.567 5.070 4.527 -0.040 0.000 0.312 119 F C -2.099 173.472 175.800 -0.381 0.000 1.121 119 F CA -1.169 56.195 58.000 -1.060 0.000 0.977 119 F CB 0.153 38.689 39.000 -0.774 0.000 1.265 119 F HN 0.052 nan 8.300 nan 0.000 0.443 120 I N 2.681 123.051 120.570 -0.335 0.000 2.474 120 I HA 0.847 4.989 4.170 -0.047 0.000 0.294 120 I C -0.374 175.805 176.117 0.102 0.000 1.005 120 I CA -1.044 60.102 61.300 -0.255 0.000 1.113 120 I CB 1.927 39.370 38.000 -0.928 0.000 1.289 120 I HN 0.992 nan 8.210 nan 0.000 0.436 121 A N 4.991 128.027 122.820 0.360 0.000 2.414 121 A HA 0.815 5.107 4.320 -0.047 0.000 0.306 121 A C -1.255 176.685 177.584 0.593 0.000 1.054 121 A CA -0.424 51.940 52.037 0.545 0.000 0.724 121 A CB 1.424 20.858 19.000 0.723 0.000 1.267 121 A HN 0.759 nan 8.150 nan 0.000 0.418 122 c N 0.835 119.707 118.600 0.453 0.000 2.561 122 c HA 0.923 5.465 4.570 -0.047 0.000 0.319 122 c C 1.040 175.190 174.090 0.099 0.000 1.198 122 c CA -0.102 56.437 56.329 0.351 0.000 1.665 122 c CB 1.403 44.077 42.510 0.272 0.000 2.258 122 c HN 1.190 nan 8.230 nan 0.000 0.493 123 G N 1.285 110.043 108.800 -0.069 0.000 2.887 123 G HA2 0.604 4.536 3.960 -0.047 0.000 0.277 123 G HA3 0.604 4.536 3.960 -0.047 0.000 0.277 123 G C -2.045 172.698 174.900 -0.262 0.000 1.346 123 G CA -0.696 44.107 45.100 -0.494 0.000 1.058 123 G HN 0.423 nan 8.290 nan 0.000 0.535 124 P HA 0.017 nan 4.420 nan 0.000 0.222 124 P C 1.034 178.290 177.300 -0.075 0.000 1.147 124 P CA 1.300 64.325 63.100 -0.124 0.000 0.790 124 P CB 0.168 31.811 31.700 -0.096 0.000 0.780 125 K N -2.309 118.041 120.400 -0.083 0.000 2.425 125 K HA 0.281 4.573 4.320 -0.047 0.000 0.201 125 K C 0.748 177.362 176.600 0.022 0.000 1.128 125 K CA -0.117 56.160 56.287 -0.017 0.000 1.000 125 K CB 0.931 33.427 32.500 -0.006 0.000 0.961 125 K HN -0.037 nan 8.250 nan 0.000 0.555 126 E N 0.493 120.725 120.200 0.053 0.000 2.356 126 E HA 0.336 4.658 4.350 -0.047 0.000 0.275 126 E C -1.569 175.141 176.600 0.183 0.000 0.904 126 E CA -0.942 55.524 56.400 0.110 0.000 0.757 126 E CB 2.350 32.138 29.700 0.146 0.000 1.232 126 E HN 0.147 nan 8.360 nan 0.000 0.442 127 c N 3.442 122.120 118.600 0.130 0.000 2.298 127 c HA 0.474 5.016 4.570 -0.047 0.000 0.323 127 c C -0.203 173.896 174.090 0.016 0.000 1.284 127 c CA -0.654 55.761 56.329 0.144 0.000 1.577 127 c CB 0.275 42.853 42.510 0.112 0.000 2.249 127 c HN 0.523 nan 8.230 nan 0.000 0.497 128 K N 1.710 122.084 120.400 -0.042 0.000 2.138 128 K HA 0.328 4.620 4.320 -0.047 0.000 0.263 128 K C -0.415 175.893 176.600 -0.486 0.000 0.965 128 K CA -0.355 55.673 56.287 -0.432 0.000 0.868 128 K CB 1.189 33.112 32.500 -0.961 0.000 1.083 128 K HN 0.811 nan 8.250 nan 0.000 0.443 129 H N 3.856 122.541 119.070 -0.643 0.000 2.623 129 H HA 0.236 4.763 4.556 -0.049 0.000 0.299 129 H C -1.098 173.842 175.328 -0.645 0.000 1.052 129 H CA -0.764 54.987 56.048 -0.496 0.000 1.231 129 H CB 0.285 29.869 29.762 -0.295 0.000 1.389 129 H HN 0.340 nan 8.280 nan 0.000 0.469 130 F N 3.025 122.663 119.950 -0.521 0.000 2.403 130 F HA 0.629 5.135 4.527 -0.036 0.000 0.326 130 F C 0.340 175.732 175.800 -0.680 0.000 1.081 130 F CA -0.199 57.328 58.000 -0.787 0.000 1.041 130 F CB 1.792 39.910 39.000 -1.471 0.000 1.234 130 F HN 0.605 nan 8.300 nan 0.000 0.503 131 A N 1.556 124.222 122.820 -0.256 0.000 2.610 131 A HA 0.707 4.999 4.320 -0.047 0.000 0.291 131 A C -1.850 175.714 177.584 -0.034 0.000 1.086 131 A CA -0.796 51.166 52.037 -0.125 0.000 0.677 131 A CB 1.145 20.028 19.000 -0.194 0.000 1.278 131 A HN 0.677 nan 8.150 nan 0.000 0.414 132 L N 1.688 122.933 121.223 0.037 0.000 2.255 132 L HA 0.448 4.760 4.340 -0.047 0.000 0.289 132 L C 0.527 177.371 176.870 -0.043 0.000 1.046 132 L CA -0.270 54.583 54.840 0.022 0.000 0.816 132 L CB 1.359 43.463 42.059 0.074 0.000 1.197 132 L HN 0.782 nan 8.230 nan 0.000 0.427 133 T N 0.966 115.471 114.554 -0.081 0.000 2.909 133 T HA 0.204 4.526 4.350 -0.047 0.000 0.286 133 T C 0.900 175.594 174.700 -0.010 0.000 1.002 133 T CA -0.331 61.730 62.100 -0.065 0.000 1.074 133 T CB 0.552 69.310 68.868 -0.183 0.000 0.984 133 T HN 0.496 nan 8.240 nan 0.000 0.495 134 H N 3.317 122.486 119.070 0.166 0.000 2.533 134 H HA 0.060 4.587 4.556 -0.047 0.000 0.271 134 H C -0.168 175.345 175.328 0.309 0.000 1.000 134 H CA 0.144 56.332 56.048 0.234 0.000 1.149 134 H CB -0.072 29.820 29.762 0.217 0.000 1.375 134 H HN 0.813 nan 8.280 nan 0.000 0.582 135 Y N -0.347 120.081 120.300 0.213 0.000 3.689 135 Y HA -0.238 4.286 4.550 -0.043 0.000 0.221 135 Y C -0.026 175.951 175.900 0.127 0.000 1.247 135 Y CA 0.273 58.479 58.100 0.177 0.000 1.671 135 Y CB -1.417 37.116 38.460 0.121 0.000 1.521 135 Y HN 0.381 nan 8.280 nan 0.000 0.632 136 A N -0.342 122.659 122.820 0.300 0.000 2.527 136 A HA 1.029 5.321 4.320 -0.047 0.000 0.293 136 A C -0.777 176.947 177.584 0.232 0.000 1.117 136 A CA -0.179 52.033 52.037 0.291 0.000 0.723 136 A CB 1.493 20.711 19.000 0.363 0.000 1.313 136 A HN 1.187 nan 8.150 nan 0.000 0.411 137 A N -0.120 122.834 122.820 0.223 0.000 2.479 137 A HA 0.783 5.075 4.320 -0.047 0.000 0.296 137 A C -0.934 176.753 177.584 0.171 0.000 1.121 137 A CA -0.502 51.625 52.037 0.150 0.000 0.743 137 A CB 1.549 20.603 19.000 0.089 0.000 1.323 137 A HN 0.816 nan 8.150 nan 0.000 0.415 138 Q N 1.265 121.099 119.800 0.057 0.000 2.333 138 Q HA 0.480 4.792 4.340 -0.047 0.000 0.265 138 Q C -2.665 173.311 176.000 -0.040 0.000 0.989 138 Q CA -2.108 53.668 55.803 -0.045 0.000 0.842 138 Q CB 2.144 30.593 28.738 -0.482 0.000 1.262 138 Q HN 0.529 nan 8.270 nan 0.000 0.451 139 P HA 0.368 nan 4.420 nan 0.000 0.282 139 P C -0.703 176.635 177.300 0.062 0.000 1.249 139 P CA 0.034 63.188 63.100 0.091 0.000 0.806 139 P CB 1.804 33.538 31.700 0.057 0.000 0.984 140 G N 0.157 108.944 108.800 -0.021 0.000 2.846 140 G HA2 0.568 4.500 3.960 -0.047 0.000 0.299 140 G HA3 0.568 4.500 3.960 -0.047 0.000 0.299 140 G C -0.320 174.259 174.900 -0.536 0.000 1.242 140 G CA -0.270 44.731 45.100 -0.165 0.000 0.800 140 G HN 0.483 nan 8.290 nan 0.000 0.538 141 G N -1.628 106.865 108.800 -0.511 0.000 4.213 141 G HA2 0.340 4.272 3.960 -0.047 0.000 0.274 141 G HA3 0.340 4.272 3.960 -0.047 0.000 0.274 141 G C -0.530 173.947 174.900 -0.705 0.000 1.033 141 G CA 0.048 44.751 45.100 -0.662 0.000 0.822 141 G HN 0.330 nan 8.290 nan 0.000 0.432 142 Y N 0.706 120.910 120.300 -0.160 0.000 2.722 142 Y HA 0.375 4.897 4.550 -0.047 0.000 0.314 142 Y C 1.138 177.143 175.900 0.175 0.000 1.008 142 Y CA -1.193 56.920 58.100 0.020 0.000 1.294 142 Y CB 0.089 38.594 38.460 0.075 0.000 1.231 142 Y HN 0.094 nan 8.280 nan 0.000 0.558 143 Y N -0.558 119.830 120.300 0.147 0.000 2.263 143 Y HA -0.129 4.392 4.550 -0.049 0.000 0.292 143 Y C 1.244 177.195 175.900 0.085 0.000 1.130 143 Y CA -0.050 58.136 58.100 0.143 0.000 1.179 143 Y CB -0.555 37.999 38.460 0.157 0.000 0.998 143 Y HN 0.229 nan 8.280 nan 0.000 0.532 144 N N 0.614 119.449 118.700 0.224 0.000 2.417 144 N HA 0.204 4.916 4.740 -0.047 0.000 0.272 144 N C 0.933 176.497 175.510 0.091 0.000 1.304 144 N CA 1.395 54.519 53.050 0.123 0.000 0.906 144 N CB 0.069 38.609 38.487 0.088 0.000 1.135 144 N HN 0.536 nan 8.380 nan 0.000 0.483 145 G N 1.821 110.635 108.800 0.024 0.000 2.163 145 G HA2 -0.268 3.664 3.960 -0.047 0.000 0.213 145 G HA3 -0.268 3.664 3.960 -0.047 0.000 0.213 145 G C 0.780 175.573 174.900 -0.180 0.000 0.991 145 G CA 0.472 45.560 45.100 -0.019 0.000 0.653 145 G HN 0.725 nan 8.290 nan 0.000 0.518 146 T N -2.354 112.046 114.554 -0.256 0.000 3.100 146 T HA 0.272 4.594 4.350 -0.047 0.000 0.253 146 T C 1.792 176.238 174.700 -0.423 0.000 1.118 146 T CA 0.862 62.561 62.100 -0.668 0.000 1.058 146 T CB 0.077 68.824 68.868 -0.203 0.000 0.953 146 T HN 0.311 nan 8.240 nan 0.000 0.515 147 R N 0.851 121.173 120.500 -0.296 0.000 2.297 147 R HA 0.256 4.568 4.340 -0.047 0.000 0.197 147 R C 1.459 177.641 176.300 -0.197 0.000 0.943 147 R CA 0.189 56.036 56.100 -0.420 0.000 1.038 147 R CB -0.062 29.996 30.300 -0.404 0.000 0.957 147 R HN 0.529 nan 8.270 nan 0.000 0.484 148 G N -0.177 108.570 108.800 -0.089 0.000 2.535 148 G HA2 0.020 3.952 3.960 -0.047 0.000 0.282 148 G HA3 0.020 3.952 3.960 -0.047 0.000 0.282 148 G C -0.112 174.878 174.900 0.149 0.000 1.350 148 G CA -0.318 44.794 45.100 0.021 0.000 1.039 148 G HN -0.001 nan 8.290 nan 0.000 0.509 149 D N -1.026 119.440 120.400 0.111 0.000 3.208 149 D HA 0.084 4.696 4.640 -0.047 0.000 0.281 149 D C 0.642 176.976 176.300 0.056 0.000 1.328 149 D CA 0.257 54.331 54.000 0.123 0.000 1.102 149 D CB 0.521 41.356 40.800 0.057 0.000 1.267 149 D HN 0.243 nan 8.370 nan 0.000 0.405 150 R N 1.801 122.200 120.500 -0.170 0.000 2.230 150 R HA 0.392 4.704 4.340 -0.047 0.000 0.337 150 R C -0.461 175.748 176.300 -0.153 0.000 1.063 150 R CA -0.338 55.497 56.100 -0.442 0.000 0.935 150 R CB 0.466 29.966 30.300 -1.333 0.000 1.121 150 R HN 0.225 nan 8.270 nan 0.000 0.486 151 N N -0.158 118.607 118.700 0.109 0.000 2.577 151 N HA 0.215 4.928 4.740 -0.047 0.000 0.285 151 N C -0.180 175.488 175.510 0.263 0.000 1.309 151 N CA -1.170 51.980 53.050 0.166 0.000 0.798 151 N CB 1.100 39.694 38.487 0.179 0.000 1.463 151 N HN 0.090 nan 8.380 nan 0.000 0.518 152 K N -0.451 120.065 120.400 0.193 0.000 2.555 152 K HA 0.187 4.479 4.320 -0.047 0.000 0.193 152 K C 0.560 177.264 176.600 0.174 0.000 1.032 152 K CA 0.650 57.041 56.287 0.172 0.000 1.004 152 K CB -0.312 32.254 32.500 0.110 0.000 0.804 152 K HN 0.458 nan 8.250 nan 0.000 0.496 153 L N -0.392 120.960 121.223 0.214 0.000 2.609 153 L HA 0.138 4.450 4.340 -0.047 0.000 0.230 153 L C 0.682 177.854 176.870 0.504 0.000 1.087 153 L CA -0.359 54.638 54.840 0.261 0.000 0.874 153 L CB 0.299 42.456 42.059 0.164 0.000 1.114 153 L HN -0.050 nan 8.230 nan 0.000 0.488 154 R N 0.262 120.980 120.500 0.364 0.000 2.522 154 R HA 0.103 4.415 4.340 -0.047 0.000 0.284 154 R C -1.031 175.437 176.300 0.280 0.000 1.032 154 R CA 0.564 56.838 56.100 0.289 0.000 1.049 154 R CB 0.065 30.492 30.300 0.212 0.000 0.956 154 R HN 0.046 nan 8.270 nan 0.000 0.422 155 H N 1.931 121.073 119.070 0.120 0.000 2.806 155 H HA 0.305 4.833 4.556 -0.046 0.000 0.367 155 H C -1.248 174.064 175.328 -0.027 0.000 1.136 155 H CA -0.823 55.276 56.048 0.086 0.000 1.178 155 H CB 1.382 31.237 29.762 0.155 0.000 1.718 155 H HN 0.361 nan 8.280 nan 0.000 0.540 156 L N 4.154 125.429 121.223 0.087 0.000 2.418 156 L HA 0.326 4.638 4.340 -0.047 0.000 0.274 156 L C -0.761 176.133 176.870 0.039 0.000 1.135 156 L CA 0.025 54.914 54.840 0.082 0.000 0.870 156 L CB -0.707 41.425 42.059 0.121 0.000 1.154 156 L HN 0.587 nan 8.230 nan 0.000 0.462 157 I N 2.018 122.541 120.570 -0.079 0.000 3.108 157 I HA 0.953 5.095 4.170 -0.047 0.000 0.312 157 I C -0.388 175.641 176.117 -0.146 0.000 1.095 157 I CA -0.497 60.641 61.300 -0.272 0.000 1.000 157 I CB 2.198 39.791 38.000 -0.677 0.000 1.229 157 I HN 0.589 nan 8.210 nan 0.000 0.454 158 S N 1.917 117.445 115.700 -0.286 0.000 2.550 158 S HA 0.916 5.358 4.470 -0.047 0.000 0.270 158 S C -0.888 173.462 174.600 -0.416 0.000 1.145 158 S CA -0.221 57.708 58.200 -0.452 0.000 0.852 158 S CB 1.488 64.351 63.200 -0.561 0.000 1.119 158 S HN 1.834 nan 8.310 nan 0.000 0.465 159 V N -0.715 118.941 119.914 -0.431 0.000 3.130 159 V HA 0.694 4.786 4.120 -0.047 0.000 0.310 159 V C -0.328 175.596 176.094 -0.284 0.000 1.158 159 V CA -1.288 60.833 62.300 -0.298 0.000 1.029 159 V CB 1.583 33.274 31.823 -0.221 0.000 1.057 159 V HN 1.239 nan 8.190 nan 0.000 0.436 160 K N 1.769 122.051 120.400 -0.196 0.000 2.412 160 K HA 0.268 4.560 4.320 -0.047 0.000 0.281 160 K C -0.333 176.206 176.600 -0.101 0.000 1.027 160 K CA -0.516 55.682 56.287 -0.148 0.000 0.989 160 K CB 0.838 33.282 32.500 -0.094 0.000 0.935 160 K HN 0.778 nan 8.250 nan 0.000 0.475 161 L N 4.814 125.985 121.223 -0.086 0.000 2.559 161 L HA 0.085 4.397 4.340 -0.047 0.000 0.274 161 L C 1.031 177.884 176.870 -0.028 0.000 1.205 161 L CA 2.186 56.994 54.840 -0.052 0.000 0.907 161 L CB 0.235 42.254 42.059 -0.067 0.000 1.153 161 L HN 1.012 nan 8.230 nan 0.000 0.490 162 G N 2.712 111.505 108.800 -0.011 0.000 2.218 162 G HA2 -0.180 3.752 3.960 -0.047 0.000 0.216 162 G HA3 -0.180 3.752 3.960 -0.047 0.000 0.216 162 G C 0.182 175.083 174.900 0.001 0.000 0.994 162 G CA -0.134 44.965 45.100 -0.002 0.000 0.637 162 G HN 0.547 nan 8.290 nan 0.000 0.505 163 K N 1.069 121.462 120.400 -0.011 0.000 2.156 163 K HA 0.553 4.845 4.320 -0.047 0.000 0.271 163 K C 0.457 177.050 176.600 -0.012 0.000 0.995 163 K CA -0.909 55.360 56.287 -0.029 0.000 0.890 163 K CB 1.631 34.092 32.500 -0.065 0.000 1.073 163 K HN 0.133 nan 8.250 nan 0.000 0.454 164 I N 5.083 125.640 120.570 -0.021 0.000 2.517 164 I HA 0.030 4.172 4.170 -0.047 0.000 0.285 164 I C -1.844 174.230 176.117 -0.073 0.000 1.106 164 I CA -2.468 58.827 61.300 -0.008 0.000 1.402 164 I CB 0.044 38.040 38.000 -0.006 0.000 1.399 164 I HN 0.153 nan 8.210 nan 0.000 0.535 165 P HA 0.120 nan 4.420 nan 0.000 0.260 165 P C -0.111 177.096 177.300 -0.155 0.000 1.651 165 P CA -0.120 62.876 63.100 -0.173 0.000 1.139 165 P CB -0.203 31.335 31.700 -0.269 0.000 1.756 166 T N -1.463 113.014 114.554 -0.127 0.000 2.889 166 T HA 0.292 4.614 4.350 -0.047 0.000 0.278 166 T C 1.420 176.078 174.700 -0.070 0.000 0.995 166 T CA -0.699 61.341 62.100 -0.101 0.000 0.966 166 T CB 0.292 69.102 68.868 -0.096 0.000 1.237 166 T HN -0.076 nan 8.240 nan 0.000 0.591 167 V N 1.115 121.009 119.914 -0.034 0.000 2.287 167 V HA -0.142 3.950 4.120 -0.047 0.000 0.248 167 V C 2.732 178.833 176.094 0.012 0.000 1.053 167 V CA 2.065 64.375 62.300 0.017 0.000 1.027 167 V CB -0.960 30.868 31.823 0.009 0.000 0.646 167 V HN 0.896 nan 8.190 nan 0.000 0.447 168 E N -0.274 119.907 120.200 -0.031 0.000 2.158 168 E HA -0.122 4.200 4.350 -0.047 0.000 0.191 168 E C 2.036 178.603 176.600 -0.055 0.000 0.982 168 E CA 0.744 57.118 56.400 -0.044 0.000 0.823 168 E CB -0.186 29.481 29.700 -0.054 0.000 0.766 168 E HN 0.506 nan 8.360 nan 0.000 0.468 169 N N 0.864 119.520 118.700 -0.073 0.000 2.188 169 N HA -0.036 4.676 4.740 -0.047 0.000 0.184 169 N C 0.508 175.951 175.510 -0.112 0.000 1.018 169 N CA 0.452 53.446 53.050 -0.093 0.000 0.858 169 N CB -0.034 38.389 38.487 -0.106 0.000 0.989 169 N HN -0.078 nan 8.380 nan 0.000 0.426 170 S N 0.456 116.087 115.700 -0.114 0.000 2.576 170 S HA 0.178 4.620 4.470 -0.047 0.000 0.272 170 S C 0.384 174.919 174.600 -0.108 0.000 1.352 170 S CA -0.305 57.792 58.200 -0.171 0.000 1.021 170 S CB 1.138 64.191 63.200 -0.246 0.000 0.887 170 S HN 0.202 nan 8.310 nan 0.000 0.542 171 I N 1.411 121.851 120.570 -0.216 0.000 2.474 171 I HA 0.476 4.618 4.170 -0.047 0.000 0.294 171 I C -1.438 174.513 176.117 -0.276 0.000 1.005 171 I CA -1.032 60.151 61.300 -0.195 0.000 1.113 171 I CB 0.859 38.649 38.000 -0.350 0.000 1.289 171 I HN 0.498 nan 8.210 nan 0.000 0.436 172 F N 6.586 126.319 119.950 -0.361 0.000 2.404 172 F HA 0.320 4.812 4.527 -0.058 0.000 0.358 172 F C 1.265 176.916 175.800 -0.248 0.000 1.120 172 F CA -0.436 57.414 58.000 -0.250 0.000 1.144 172 F CB 0.656 39.550 39.000 -0.177 0.000 1.133 172 F HN 0.563 nan 8.300 nan 0.000 0.495 173 H N 3.711 122.808 119.070 0.044 0.000 2.344 173 H HA 0.188 4.718 4.556 -0.043 0.000 0.307 173 H C 0.462 175.840 175.328 0.083 0.000 1.057 173 H CA 1.257 57.250 56.048 -0.092 0.000 1.373 173 H CB 0.499 30.082 29.762 -0.298 0.000 1.421 173 H HN 0.564 nan 8.280 nan 0.000 0.532 174 M N -1.451 118.320 119.600 0.285 0.000 2.732 174 M HA 0.596 5.048 4.480 -0.047 0.000 0.272 174 M C -1.537 174.701 176.300 -0.103 0.000 1.203 174 M CA -1.024 54.410 55.300 0.223 0.000 0.841 174 M CB 2.358 35.113 32.600 0.258 0.000 1.685 174 M HN -0.070 nan 8.290 nan 0.000 0.492 175 A N 1.608 124.196 122.820 -0.387 0.000 2.520 175 A HA 0.708 5.000 4.320 -0.047 0.000 0.245 175 A C -0.017 177.363 177.584 -0.340 0.000 1.072 175 A CA 0.444 52.042 52.037 -0.732 0.000 0.761 175 A CB -0.573 18.169 19.000 -0.429 0.000 1.004 175 A HN 1.703 nan 8.150 nan 0.000 0.499 176 A N 2.898 125.553 122.820 -0.275 0.000 2.555 176 A HA 0.562 4.854 4.320 -0.047 0.000 0.297 176 A C -0.104 177.422 177.584 -0.098 0.000 1.060 176 A CA -0.381 51.508 52.037 -0.247 0.000 0.710 176 A CB 0.518 19.436 19.000 -0.136 0.000 1.282 176 A HN 1.474 nan 8.150 nan 0.000 0.399 177 W N 1.555 122.860 121.300 0.008 0.000 3.132 177 W HA 0.526 5.158 4.660 -0.047 0.000 0.364 177 W C 0.001 176.545 176.519 0.041 0.000 1.129 177 W CA 0.277 57.633 57.345 0.019 0.000 1.815 177 W CB 0.098 29.575 29.460 0.028 0.000 1.099 177 W HN 0.812 nan 8.180 nan 0.000 0.605 178 S N 0.362 116.133 115.700 0.118 0.000 2.543 178 S HA 0.698 5.140 4.470 -0.047 0.000 0.273 178 S C -0.601 174.007 174.600 0.014 0.000 1.152 178 S CA -0.014 58.271 58.200 0.141 0.000 0.910 178 S CB 1.344 64.665 63.200 0.201 0.000 1.105 178 S HN 0.298 nan 8.310 nan 0.000 0.465 179 G N 1.161 109.988 108.800 0.045 0.000 2.708 179 G HA2 0.812 4.744 3.960 -0.047 0.000 0.289 179 G HA3 0.812 4.744 3.960 -0.047 0.000 0.289 179 G C -1.149 173.679 174.900 -0.120 0.000 1.416 179 G CA -0.309 44.804 45.100 0.022 0.000 0.829 179 G HN 1.161 nan 8.290 nan 0.000 0.480 180 S N -1.985 113.653 115.700 -0.103 0.000 2.611 180 S HA 0.855 5.297 4.470 -0.047 0.000 0.270 180 S C -1.250 173.284 174.600 -0.110 0.000 1.131 180 S CA 0.461 58.477 58.200 -0.307 0.000 0.826 180 S CB 1.244 64.276 63.200 -0.280 0.000 1.095 180 S HN 2.395 nan 8.310 nan 0.000 0.461 181 A N 0.701 123.448 122.820 -0.122 0.000 2.612 181 A HA 0.876 5.168 4.320 -0.047 0.000 0.293 181 A C -0.912 176.691 177.584 0.031 0.000 1.075 181 A CA -0.175 51.758 52.037 -0.174 0.000 0.680 181 A CB 0.605 19.177 19.000 -0.714 0.000 1.279 181 A HN 2.243 nan 8.150 nan 0.000 0.411 182 c N -0.609 118.045 118.600 0.090 0.000 3.241 182 c HA 0.782 5.324 4.570 -0.047 0.000 0.348 182 c C -0.726 173.283 174.090 -0.136 0.000 1.180 182 c CA -0.776 55.604 56.329 0.085 0.000 1.273 182 c CB 0.304 42.840 42.510 0.043 0.000 1.620 182 c HN 1.251 nan 8.230 nan 0.000 0.510 183 H N 0.852 119.622 119.070 -0.501 0.000 2.467 183 H HA 0.544 5.072 4.556 -0.048 0.000 0.331 183 H C 0.550 175.706 175.328 -0.287 0.000 1.120 183 H CA 0.510 56.119 56.048 -0.732 0.000 1.270 183 H CB 1.375 30.447 29.762 -1.149 0.000 1.466 183 H HN 0.843 nan 8.280 nan 0.000 0.504 184 D N 2.027 122.226 120.400 -0.334 0.000 2.402 184 D HA 0.174 4.786 4.640 -0.047 0.000 0.216 184 D C 1.446 177.859 176.300 0.188 0.000 1.128 184 D CA 0.475 54.477 54.000 0.004 0.000 0.833 184 D CB 0.454 41.312 40.800 0.096 0.000 0.971 184 D HN 0.830 nan 8.370 nan 0.000 0.503 185 G N 0.892 109.833 108.800 0.234 0.000 2.345 185 G HA2 -0.338 3.594 3.960 -0.047 0.000 0.218 185 G HA3 -0.338 3.594 3.960 -0.047 0.000 0.218 185 G C 1.203 176.179 174.900 0.126 0.000 1.058 185 G CA 0.258 45.490 45.100 0.220 0.000 0.632 185 G HN 0.391 nan 8.290 nan 0.000 0.508 186 K N 0.088 120.445 120.400 -0.072 0.000 2.329 186 K HA 0.435 4.727 4.320 -0.047 0.000 0.198 186 K C 0.607 177.038 176.600 -0.282 0.000 1.085 186 K CA 0.981 57.173 56.287 -0.159 0.000 0.961 186 K CB 0.778 33.112 32.500 -0.276 0.000 0.971 186 K HN 0.347 nan 8.250 nan 0.000 0.502 187 E N -0.774 119.039 120.200 -0.646 0.000 2.401 187 E HA 0.166 4.488 4.350 -0.047 0.000 0.280 187 E C -1.957 174.069 176.600 -0.956 0.000 1.039 187 E CA -0.676 55.283 56.400 -0.735 0.000 0.814 187 E CB 0.561 29.813 29.700 -0.746 0.000 1.275 187 E HN -0.000 nan 8.360 nan 0.000 0.448 188 W N 1.922 122.877 121.300 -0.575 0.000 2.304 188 W HA 0.371 5.008 4.660 -0.038 0.000 0.313 188 W C 0.013 176.152 176.519 -0.633 0.000 1.323 188 W CA -0.006 57.020 57.345 -0.531 0.000 1.223 188 W CB 1.369 30.535 29.460 -0.491 0.000 1.237 188 W HN 0.205 nan 8.180 nan 0.000 0.535 189 T N 4.145 118.561 114.554 -0.230 0.000 2.795 189 T HA 0.351 4.673 4.350 -0.047 0.000 0.282 189 T C -1.115 173.398 174.700 -0.312 0.000 0.980 189 T CA -0.364 61.673 62.100 -0.106 0.000 1.012 189 T CB 0.304 69.202 68.868 0.051 0.000 0.936 189 T HN 0.063 nan 8.240 nan 0.000 0.457 190 Y N 2.217 122.540 120.300 0.038 0.000 2.341 190 Y HA 0.639 5.160 4.550 -0.047 0.000 0.338 190 Y C -0.165 175.703 175.900 -0.053 0.000 0.965 190 Y CA -1.234 56.820 58.100 -0.077 0.000 1.108 190 Y CB 0.914 39.274 38.460 -0.166 0.000 1.180 190 Y HN 0.448 nan 8.280 nan 0.000 0.458 191 I N 2.338 122.942 120.570 0.056 0.000 2.474 191 I HA 0.792 4.934 4.170 -0.047 0.000 0.294 191 I C 0.126 176.243 176.117 -0.001 0.000 1.005 191 I CA -0.307 60.999 61.300 0.010 0.000 1.113 191 I CB 2.206 40.179 38.000 -0.045 0.000 1.289 191 I HN 0.768 nan 8.210 nan 0.000 0.436 192 G N 4.753 113.537 108.800 -0.028 0.000 2.734 192 G HA2 0.564 4.496 3.960 -0.047 0.000 0.293 192 G HA3 0.564 4.496 3.960 -0.047 0.000 0.293 192 G C -1.697 173.090 174.900 -0.189 0.000 1.422 192 G CA -0.434 44.615 45.100 -0.086 0.000 1.177 192 G HN 0.315 nan 8.290 nan 0.000 0.565 193 V N 3.438 123.161 119.914 -0.318 0.000 2.407 193 V HA 0.598 4.690 4.120 -0.047 0.000 0.278 193 V C -0.274 175.168 176.094 -1.087 0.000 1.037 193 V CA -0.414 61.559 62.300 -0.544 0.000 0.900 193 V CB 1.199 32.712 31.823 -0.517 0.000 0.983 193 V HN 0.961 nan 8.190 nan 0.000 0.459 194 D N 2.867 122.724 120.400 -0.904 0.000 2.837 194 D HA 0.816 5.428 4.640 -0.047 0.000 0.294 194 D C 0.032 176.161 176.300 -0.284 0.000 1.158 194 D CA -0.021 53.355 54.000 -1.040 0.000 1.073 194 D CB 1.742 42.215 40.800 -0.544 0.000 1.419 194 D HN 1.087 nan 8.370 nan 0.000 0.584 195 G N -0.922 107.967 108.800 0.148 0.000 2.408 195 G HA2 0.160 4.092 3.960 -0.047 0.000 0.682 195 G HA3 0.160 4.092 3.960 -0.047 0.000 0.682 195 G C -2.976 172.149 174.900 0.375 0.000 1.303 195 G CA -0.522 44.712 45.100 0.223 0.000 0.966 195 G HN 0.651 nan 8.290 nan 0.000 0.560 196 P HA 0.257 nan 4.420 nan 0.000 0.272 196 P C 0.753 178.153 177.300 0.167 0.000 1.230 196 P CA 0.004 63.201 63.100 0.163 0.000 0.788 196 P CB 0.863 32.622 31.700 0.099 0.000 0.949 197 E N 1.010 121.249 120.200 0.065 0.000 2.118 197 E HA -0.214 4.108 4.350 -0.047 0.000 0.195 197 E C 1.257 177.884 176.600 0.044 0.000 0.992 197 E CA 1.741 58.146 56.400 0.008 0.000 0.804 197 E CB -0.278 29.386 29.700 -0.060 0.000 0.741 197 E HN 0.663 nan 8.360 nan 0.000 0.458 198 N N -0.684 118.042 118.700 0.044 0.000 2.270 198 N HA -0.023 4.689 4.740 -0.047 0.000 0.198 198 N C 0.422 175.961 175.510 0.048 0.000 1.117 198 N CA 0.034 53.103 53.050 0.033 0.000 0.845 198 N CB 0.486 38.985 38.487 0.020 0.000 0.980 198 N HN -0.119 nan 8.380 nan 0.000 0.486 199 N N 0.233 118.982 118.700 0.081 0.000 2.704 199 N HA 0.148 4.860 4.740 -0.047 0.000 0.226 199 N C -0.949 174.639 175.510 0.130 0.000 1.368 199 N CA -0.127 52.978 53.050 0.092 0.000 1.385 199 N CB 0.339 38.871 38.487 0.075 0.000 1.500 199 N HN 0.359 nan 8.380 nan 0.000 0.580 200 A N 0.398 123.322 122.820 0.174 0.000 2.364 200 A HA 0.553 4.845 4.320 -0.047 0.000 0.258 200 A C -0.153 177.482 177.584 0.086 0.000 1.131 200 A CA 0.154 52.314 52.037 0.205 0.000 0.800 200 A CB 0.282 19.523 19.000 0.402 0.000 1.086 200 A HN 0.494 nan 8.150 nan 0.000 0.508 201 L N -0.727 120.485 121.223 -0.019 0.000 2.639 201 L HA 0.518 4.830 4.340 -0.047 0.000 0.264 201 L C -1.085 175.704 176.870 -0.136 0.000 0.948 201 L CA -0.243 54.551 54.840 -0.077 0.000 0.912 201 L CB 1.617 43.624 42.059 -0.085 0.000 1.294 201 L HN 0.735 nan 8.230 nan 0.000 0.412 202 L N 5.006 126.182 121.223 -0.079 0.000 2.331 202 L HA 0.520 4.832 4.340 -0.047 0.000 0.278 202 L C -0.719 176.117 176.870 -0.055 0.000 1.106 202 L CA 0.117 54.915 54.840 -0.070 0.000 0.824 202 L CB 0.360 42.424 42.059 0.008 0.000 1.142 202 L HN 0.654 nan 8.230 nan 0.000 0.443 203 K N 6.115 126.486 120.400 -0.048 0.000 2.318 203 K HA 0.621 4.913 4.320 -0.047 0.000 0.249 203 K C -1.353 175.278 176.600 0.051 0.000 0.942 203 K CA -0.665 55.629 56.287 0.011 0.000 0.808 203 K CB 2.491 35.009 32.500 0.030 0.000 1.189 203 K HN 0.478 nan 8.250 nan 0.000 0.428 204 I N 1.753 122.376 120.570 0.087 0.000 2.545 204 I HA 0.342 4.484 4.170 -0.047 0.000 0.292 204 I C -0.741 175.449 176.117 0.122 0.000 1.040 204 I CA -0.714 60.638 61.300 0.086 0.000 1.068 204 I CB 2.045 40.071 38.000 0.043 0.000 1.251 204 I HN 0.407 nan 8.210 nan 0.000 0.424 205 K N 5.263 125.735 120.400 0.120 0.000 2.463 205 K HA 0.383 4.675 4.320 -0.047 0.000 0.255 205 K C -1.920 174.818 176.600 0.230 0.000 0.942 205 K CA -0.646 55.670 56.287 0.049 0.000 0.814 205 K CB 1.544 33.974 32.500 -0.116 0.000 1.122 205 K HN 0.500 nan 8.250 nan 0.000 0.425 206 Y N 4.556 124.880 120.300 0.039 0.000 2.417 206 Y HA 0.335 4.859 4.550 -0.043 0.000 0.336 206 Y C 0.719 176.686 175.900 0.111 0.000 0.961 206 Y CA 0.825 58.959 58.100 0.057 0.000 1.215 206 Y CB 0.955 39.430 38.460 0.024 0.000 1.120 206 Y HN 1.010 nan 8.280 nan 0.000 0.499 207 G N 4.891 113.699 108.800 0.013 0.000 2.620 207 G HA2 -0.359 3.573 3.960 -0.047 0.000 0.315 207 G HA3 -0.359 3.573 3.960 -0.047 0.000 0.315 207 G C 0.982 175.985 174.900 0.171 0.000 1.179 207 G CA 0.824 46.001 45.100 0.128 0.000 0.971 207 G HN 0.515 nan 8.290 nan 0.000 0.544 208 E N 1.511 121.752 120.200 0.068 0.000 2.340 208 E HA 0.426 4.748 4.350 -0.047 0.000 0.194 208 E C 1.529 178.097 176.600 -0.054 0.000 0.996 208 E CA 0.794 57.201 56.400 0.011 0.000 0.869 208 E CB 0.145 29.867 29.700 0.038 0.000 0.835 208 E HN 0.896 nan 8.360 nan 0.000 0.493 209 A N 0.970 123.791 122.820 0.001 0.000 2.331 209 A HA 0.361 4.653 4.320 -0.047 0.000 0.283 209 A C -0.871 176.675 177.584 -0.064 0.000 1.142 209 A CA -0.333 51.725 52.037 0.034 0.000 0.812 209 A CB -0.097 18.975 19.000 0.120 0.000 1.074 209 A HN 0.003 nan 8.150 nan 0.000 0.497 210 Y N 1.803 122.169 120.300 0.111 0.000 2.436 210 Y HA 0.247 4.769 4.550 -0.047 0.000 0.343 210 Y C 1.741 177.688 175.900 0.080 0.000 1.008 210 Y CA 0.663 58.819 58.100 0.094 0.000 1.241 210 Y CB 0.996 39.495 38.460 0.065 0.000 1.153 210 Y HN 0.808 nan 8.280 nan 0.000 0.521 211 T N -2.256 112.401 114.554 0.171 0.000 3.018 211 T HA 0.194 4.516 4.350 -0.047 0.000 0.246 211 T C 0.060 174.802 174.700 0.070 0.000 1.026 211 T CA 0.249 62.410 62.100 0.102 0.000 1.081 211 T CB 0.521 69.424 68.868 0.058 0.000 0.970 211 T HN 0.485 nan 8.240 nan 0.000 0.475 212 D N 0.295 120.740 120.400 0.074 0.000 2.694 212 D HA 0.449 5.061 4.640 -0.047 0.000 0.260 212 D C -1.478 174.846 176.300 0.040 0.000 1.250 212 D CA -0.092 53.936 54.000 0.047 0.000 0.763 212 D CB 2.114 42.927 40.800 0.023 0.000 1.311 212 D HN 0.360 nan 8.370 nan 0.000 0.420 213 T N -1.665 112.898 114.554 0.014 0.000 2.868 213 T HA 0.659 4.981 4.350 -0.047 0.000 0.306 213 T C -1.594 173.096 174.700 -0.016 0.000 1.224 213 T CA -0.654 61.424 62.100 -0.037 0.000 1.012 213 T CB 1.585 70.363 68.868 -0.150 0.000 1.221 213 T HN 0.325 nan 8.240 nan 0.000 0.499 214 Y N 1.014 121.204 120.300 -0.184 0.000 2.442 214 Y HA 0.531 5.053 4.550 -0.047 0.000 0.344 214 Y C -0.183 175.616 175.900 -0.169 0.000 0.976 214 Y CA -0.818 57.212 58.100 -0.116 0.000 1.040 214 Y CB 1.628 40.072 38.460 -0.027 0.000 1.228 214 Y HN 0.814 nan 8.280 nan 0.000 0.451 215 H N 2.175 121.062 119.070 -0.306 0.000 2.482 215 H HA 0.185 4.714 4.556 -0.046 0.000 0.344 215 H C -0.216 175.113 175.328 0.002 0.000 1.151 215 H CA -0.409 55.563 56.048 -0.127 0.000 1.300 215 H CB 1.994 31.663 29.762 -0.154 0.000 1.494 215 H HN 0.584 nan 8.280 nan 0.000 0.542 216 S N 1.420 117.227 115.700 0.178 0.000 2.546 216 S HA -0.055 4.387 4.470 -0.047 0.000 0.290 216 S C 0.669 175.343 174.600 0.124 0.000 1.290 216 S CA -0.036 58.228 58.200 0.108 0.000 1.069 216 S CB -0.180 63.057 63.200 0.062 0.000 0.846 216 S HN 0.632 nan 8.310 nan 0.000 0.495 217 Y N 2.678 123.043 120.300 0.108 0.000 2.467 217 Y HA 0.634 5.155 4.550 -0.047 0.000 0.259 217 Y C 1.290 177.235 175.900 0.074 0.000 1.084 217 Y CA 0.124 58.278 58.100 0.090 0.000 1.275 217 Y CB -0.261 38.288 38.460 0.147 0.000 1.208 217 Y HN 0.589 nan 8.280 nan 0.000 0.511 218 A N 0.532 123.153 122.820 -0.332 0.000 2.500 218 A HA 0.245 4.537 4.320 -0.047 0.000 0.267 218 A C 0.339 177.867 177.584 -0.093 0.000 1.290 218 A CA -0.117 51.839 52.037 -0.136 0.000 0.928 218 A CB -1.163 17.739 19.000 -0.163 0.000 1.066 218 A HN 0.538 nan 8.150 nan 0.000 0.516 219 N N 0.506 119.160 118.700 -0.076 0.000 2.693 219 N HA -0.206 4.506 4.740 -0.047 0.000 0.250 219 N C -0.367 175.125 175.510 -0.029 0.000 1.033 219 N CA 1.097 54.129 53.050 -0.029 0.000 0.747 219 N CB -0.864 37.622 38.487 -0.002 0.000 0.964 219 N HN 0.477 nan 8.380 nan 0.000 0.540 220 N N 0.683 119.350 118.700 -0.055 0.000 2.710 220 N HA 0.296 5.008 4.740 -0.047 0.000 0.244 220 N C -0.904 174.588 175.510 -0.031 0.000 1.321 220 N CA -0.484 52.544 53.050 -0.036 0.000 0.758 220 N CB 0.149 38.617 38.487 -0.032 0.000 1.284 220 N HN 0.265 nan 8.380 nan 0.000 0.530 221 I N 0.902 121.479 120.570 0.011 0.000 7.141 221 I HA -0.317 3.825 4.170 -0.047 0.000 0.126 221 I C -0.182 176.009 176.117 0.123 0.000 1.833 221 I CA -0.048 61.293 61.300 0.068 0.000 2.047 221 I CB -0.675 37.312 38.000 -0.023 0.000 3.597 221 I HN 0.364 nan 8.210 nan 0.000 0.172 222 L N 4.730 126.041 121.223 0.147 0.000 2.628 222 L HA 0.178 4.490 4.340 -0.047 0.000 0.274 222 L C 0.758 177.754 176.870 0.211 0.000 1.209 222 L CA 1.252 56.158 54.840 0.109 0.000 0.930 222 L CB 0.168 42.287 42.059 0.100 0.000 1.183 222 L HN 0.322 nan 8.230 nan 0.000 0.492 223 R N 2.394 122.976 120.500 0.135 0.000 2.888 223 R HA 0.713 5.025 4.340 -0.047 0.000 0.266 223 R C -0.419 175.913 176.300 0.053 0.000 1.020 223 R CA -0.442 55.749 56.100 0.152 0.000 0.963 223 R CB 2.030 32.410 30.300 0.134 0.000 1.197 223 R HN 0.727 nan 8.270 nan 0.000 0.481 224 T N -1.242 113.330 114.554 0.031 0.000 2.676 224 T HA 0.159 4.481 4.350 -0.047 0.000 0.269 224 T C 0.524 175.190 174.700 -0.056 0.000 0.952 224 T CA -0.390 61.683 62.100 -0.044 0.000 1.040 224 T CB 1.393 70.213 68.868 -0.081 0.000 1.352 224 T HN 0.557 nan 8.240 nan 0.000 0.554 225 Q N -0.262 119.466 119.800 -0.120 0.000 2.226 225 Q HA -0.051 4.261 4.340 -0.047 0.000 0.204 225 Q C 0.170 176.092 176.000 -0.131 0.000 0.975 225 Q CA 1.329 57.054 55.803 -0.130 0.000 0.866 225 Q CB -0.047 28.590 28.738 -0.168 0.000 0.915 225 Q HN 0.673 nan 8.270 nan 0.000 0.440 226 E N -0.912 119.185 120.200 -0.172 0.000 3.170 226 E HA -0.189 4.133 4.350 -0.047 0.000 0.284 226 E C -1.020 175.286 176.600 -0.490 0.000 0.967 226 E CA 1.043 57.345 56.400 -0.164 0.000 0.919 226 E CB -1.278 28.502 29.700 0.133 0.000 1.469 226 E HN 0.480 nan 8.360 nan 0.000 0.444 227 S N -2.861 112.388 115.700 -0.753 0.000 2.672 227 S HA 0.809 5.251 4.470 -0.047 0.000 0.271 227 S C -0.105 174.062 174.600 -0.722 0.000 1.171 227 S CA -0.868 56.770 58.200 -0.937 0.000 0.817 227 S CB 1.312 64.410 63.200 -0.169 0.000 1.150 227 S HN 0.647 nan 8.310 nan 0.000 0.478 228 A N 0.611 123.272 122.820 -0.265 0.000 2.567 228 A HA 0.420 4.712 4.320 -0.047 0.000 0.240 228 A C 1.006 178.573 177.584 -0.027 0.000 1.053 228 A CA 0.024 52.065 52.037 0.007 0.000 0.755 228 A CB -1.575 17.567 19.000 0.237 0.000 0.978 228 A HN 1.571 nan 8.150 nan 0.000 0.507 229 c N 1.947 120.533 118.600 -0.024 0.000 2.641 229 c HA 0.607 5.149 4.570 -0.047 0.000 0.318 229 c C 0.287 174.401 174.090 0.041 0.000 1.490 229 c CA -1.306 55.021 56.329 -0.003 0.000 2.260 229 c CB 0.036 42.535 42.510 -0.019 0.000 2.103 229 c HN 0.800 nan 8.230 nan 0.000 0.641 230 N N -0.382 118.341 118.700 0.039 0.000 2.480 230 N HA 0.403 5.115 4.740 -0.047 0.000 0.289 230 N C -1.665 173.986 175.510 0.234 0.000 1.073 230 N CA -0.155 52.934 53.050 0.064 0.000 0.885 230 N CB 1.755 40.030 38.487 -0.354 0.000 1.421 230 N HN 0.754 nan 8.380 nan 0.000 0.503 231 c N 2.455 121.249 118.600 0.323 0.000 2.382 231 c HA 0.672 5.214 4.570 -0.047 0.000 0.327 231 c C 0.502 174.690 174.090 0.162 0.000 1.250 231 c CA -0.850 55.597 56.329 0.197 0.000 1.707 231 c CB -0.002 42.516 42.510 0.013 0.000 2.272 231 c HN 0.702 nan 8.230 nan 0.000 0.506 232 I N 1.817 122.418 120.570 0.051 0.000 2.534 232 I HA 0.594 4.736 4.170 -0.047 0.000 0.288 232 I C 0.819 176.667 176.117 -0.449 0.000 1.077 232 I CA 0.470 61.613 61.300 -0.262 0.000 1.051 232 I CB 1.399 39.342 38.000 -0.095 0.000 1.234 232 I HN 0.973 nan 8.210 nan 0.000 0.425 233 G N 4.916 113.140 108.800 -0.961 0.000 2.422 233 G HA2 -0.134 3.798 3.960 -0.047 0.000 0.301 233 G HA3 -0.134 3.798 3.960 -0.047 0.000 0.301 233 G C 1.045 175.317 174.900 -1.047 0.000 0.981 233 G CA 0.645 45.279 45.100 -0.777 0.000 0.994 233 G HN 2.054 nan 8.290 nan 0.000 0.514 234 G N -1.374 106.751 108.800 -1.125 0.000 2.184 234 G HA2 -0.317 3.615 3.960 -0.047 0.000 0.264 234 G HA3 -0.317 3.615 3.960 -0.047 0.000 0.264 234 G C 0.188 174.571 174.900 -0.862 0.000 0.975 234 G CA 0.424 44.554 45.100 -1.618 0.000 0.642 234 G HN 1.064 nan 8.290 nan 0.000 0.536 235 N N 0.566 118.937 118.700 -0.548 0.000 2.485 235 N HA 0.415 5.127 4.740 -0.047 0.000 0.243 235 N C 0.016 175.341 175.510 -0.309 0.000 0.987 235 N CA 0.029 52.823 53.050 -0.428 0.000 0.940 235 N CB 1.081 39.339 38.487 -0.382 0.000 1.122 235 N HN 0.237 nan 8.380 nan 0.000 0.509 236 c N 2.677 121.089 118.600 -0.313 0.000 2.435 236 c HA 0.380 4.922 4.570 -0.047 0.000 0.375 236 c C 0.143 174.069 174.090 -0.274 0.000 1.281 236 c CA -0.636 55.595 56.329 -0.162 0.000 1.963 236 c CB -1.366 41.079 42.510 -0.108 0.000 2.490 236 c HN 0.534 nan 8.230 nan 0.000 0.557 237 Y N 2.435 122.700 120.300 -0.057 0.000 2.352 237 Y HA 0.660 5.181 4.550 -0.047 0.000 0.339 237 Y C -0.045 175.875 175.900 0.034 0.000 0.992 237 Y CA -0.689 57.395 58.100 -0.027 0.000 1.100 237 Y CB 1.220 39.632 38.460 -0.080 0.000 1.192 237 Y HN 0.550 nan 8.280 nan 0.000 0.458 238 L N 5.131 126.479 121.223 0.208 0.000 2.438 238 L HA 0.493 4.805 4.340 -0.047 0.000 0.270 238 L C -0.987 175.822 176.870 -0.101 0.000 0.972 238 L CA -0.787 54.085 54.840 0.053 0.000 0.831 238 L CB 1.609 43.626 42.059 -0.069 0.000 1.273 238 L HN 0.702 nan 8.230 nan 0.000 0.405 239 M N 6.598 125.999 119.600 -0.332 0.000 2.200 239 M HA 0.409 4.861 4.480 -0.047 0.000 0.355 239 M C -0.922 175.129 176.300 -0.414 0.000 1.283 239 M CA -0.139 54.653 55.300 -0.846 0.000 1.124 239 M CB 0.422 32.548 32.600 -0.790 0.000 1.625 239 M HN 0.713 nan 8.290 nan 0.000 0.463 240 I N 1.490 121.836 120.570 -0.374 0.000 2.689 240 I HA 0.693 4.835 4.170 -0.047 0.000 0.299 240 I C -0.803 175.282 176.117 -0.053 0.000 1.059 240 I CA -0.571 60.638 61.300 -0.152 0.000 1.055 240 I CB 2.430 40.384 38.000 -0.077 0.000 1.243 240 I HN 0.562 nan 8.210 nan 0.000 0.425 241 T N 2.084 116.651 114.554 0.022 0.000 2.906 241 T HA 0.476 4.798 4.350 -0.047 0.000 0.295 241 T C -1.765 172.939 174.700 0.006 0.000 1.075 241 T CA -0.250 61.888 62.100 0.063 0.000 1.005 241 T CB 1.716 70.568 68.868 -0.026 0.000 1.136 241 T HN 0.824 nan 8.240 nan 0.000 0.498 242 D N 0.014 120.353 120.400 -0.101 0.000 2.947 242 D HA 0.663 5.275 4.640 -0.047 0.000 0.224 242 D C -0.310 175.867 176.300 -0.204 0.000 1.230 242 D CA 0.503 54.313 54.000 -0.316 0.000 0.871 242 D CB 1.868 42.051 40.800 -1.028 0.000 1.671 242 D HN 1.046 nan 8.370 nan 0.000 0.507 243 G N 0.669 109.386 108.800 -0.138 0.000 2.369 243 G HA2 0.276 4.208 3.960 -0.047 0.000 0.307 243 G HA3 0.276 4.208 3.960 -0.047 0.000 0.307 243 G C -0.963 173.914 174.900 -0.039 0.000 1.327 243 G CA -0.284 44.769 45.100 -0.079 0.000 0.963 243 G HN 0.422 nan 8.290 nan 0.000 0.590 244 S N -0.675 115.028 115.700 0.004 0.000 2.579 244 S HA 0.516 4.959 4.470 -0.047 0.000 0.275 244 S C 1.745 176.395 174.600 0.083 0.000 1.345 244 S CA 0.948 59.167 58.200 0.031 0.000 1.031 244 S CB 1.006 64.229 63.200 0.039 0.000 0.892 244 S HN 2.046 nan 8.310 nan 0.000 0.529 245 A N 3.024 125.886 122.820 0.071 0.000 2.167 245 A HA 0.154 4.446 4.320 -0.047 0.000 0.214 245 A C 1.445 179.060 177.584 0.052 0.000 1.151 245 A CA 1.015 53.117 52.037 0.108 0.000 0.735 245 A CB -0.185 18.844 19.000 0.049 0.000 0.802 245 A HN 0.751 nan 8.150 nan 0.000 0.467 246 S N -1.532 114.168 115.700 -0.000 0.000 2.937 246 S HA 0.505 4.947 4.470 -0.047 0.000 0.252 246 S C 0.552 175.076 174.600 -0.127 0.000 1.022 246 S CA 0.017 58.150 58.200 -0.112 0.000 1.079 246 S CB 0.652 63.804 63.200 -0.079 0.000 1.035 246 S HN 0.791 nan 8.310 nan 0.000 0.594 247 G N 1.075 109.874 108.800 -0.001 0.000 2.896 247 G HA2 0.541 4.474 3.960 -0.047 0.000 0.247 247 G HA3 0.541 4.474 3.960 -0.047 0.000 0.247 247 G C -1.276 173.812 174.900 0.313 0.000 1.187 247 G CA -0.744 44.423 45.100 0.113 0.000 0.837 247 G HN 0.128 nan 8.290 nan 0.000 0.559 248 I N 1.694 122.426 120.570 0.270 0.000 2.598 248 I HA 0.293 4.435 4.170 -0.047 0.000 0.284 248 I C 0.114 176.279 176.117 0.080 0.000 1.140 248 I CA 0.430 61.869 61.300 0.232 0.000 1.420 248 I CB 0.660 38.748 38.000 0.146 0.000 1.387 248 I HN 0.144 nan 8.210 nan 0.000 0.553 249 S N 5.178 120.840 115.700 -0.065 0.000 2.235 249 S HA 0.117 4.559 4.470 -0.047 0.000 0.152 249 S C 0.167 174.699 174.600 -0.112 0.000 1.649 249 S CA -0.625 57.432 58.200 -0.238 0.000 1.277 249 S CB -0.021 62.748 63.200 -0.719 0.000 1.299 249 S HN 0.601 nan 8.310 nan 0.000 0.388 250 E N 2.294 122.522 120.200 0.047 0.000 2.491 250 E HA 0.043 4.365 4.350 -0.047 0.000 0.250 250 E C 0.699 177.404 176.600 0.174 0.000 1.061 250 E CA -0.177 56.293 56.400 0.117 0.000 0.942 250 E CB 0.119 29.912 29.700 0.155 0.000 0.957 250 E HN 0.720 nan 8.360 nan 0.000 0.480 251 C N 3.656 123.015 119.300 0.098 0.000 2.563 251 C HA 0.643 5.075 4.460 -0.047 0.000 0.358 251 C C 0.269 175.283 174.990 0.040 0.000 1.336 251 C CA -0.736 58.320 59.018 0.064 0.000 2.454 251 C CB 0.498 28.204 27.740 -0.057 0.000 2.448 251 C HN 0.861 nan 8.230 nan 0.000 0.670 252 R N -0.418 120.029 120.500 -0.087 0.000 2.799 252 R HA 0.699 5.011 4.340 -0.047 0.000 0.270 252 R C -1.723 174.370 176.300 -0.344 0.000 1.010 252 R CA -0.475 55.536 56.100 -0.147 0.000 0.916 252 R CB 1.673 31.825 30.300 -0.247 0.000 1.228 252 R HN 0.752 nan 8.270 nan 0.000 0.469 253 F N 1.324 121.159 119.950 -0.191 0.000 2.508 253 F HA 0.498 4.997 4.527 -0.047 0.000 0.325 253 F C -0.317 175.327 175.800 -0.261 0.000 1.090 253 F CA -0.660 57.242 58.000 -0.164 0.000 0.945 253 F CB 1.459 40.415 39.000 -0.073 0.000 1.156 253 F HN 0.024 nan 8.300 nan 0.000 0.463 254 L N 2.990 124.153 121.223 -0.101 0.000 2.325 254 L HA 0.505 4.817 4.340 -0.047 0.000 0.278 254 L C -0.388 176.381 176.870 -0.169 0.000 1.023 254 L CA -0.937 53.774 54.840 -0.216 0.000 0.811 254 L CB 1.857 43.729 42.059 -0.312 0.000 1.249 254 L HN 0.511 nan 8.230 nan 0.000 0.431 255 K N 3.818 124.060 120.400 -0.264 0.000 2.265 255 K HA 0.605 4.897 4.320 -0.047 0.000 0.267 255 K C -1.239 175.138 176.600 -0.370 0.000 0.994 255 K CA -0.427 55.575 56.287 -0.475 0.000 0.860 255 K CB 1.030 33.230 32.500 -0.501 0.000 1.099 255 K HN 0.511 nan 8.250 nan 0.000 0.448 256 I N 4.151 124.491 120.570 -0.384 0.000 2.406 256 I HA 0.402 4.544 4.170 -0.047 0.000 0.290 256 I C -0.360 175.568 176.117 -0.315 0.000 0.999 256 I CA -0.881 60.250 61.300 -0.281 0.000 1.124 256 I CB 1.932 39.808 38.000 -0.207 0.000 1.289 256 I HN 0.503 nan 8.210 nan 0.000 0.441 257 R N 5.038 125.360 120.500 -0.297 0.000 2.513 257 R HA 0.325 4.637 4.340 -0.047 0.000 0.301 257 R C -0.431 175.644 176.300 -0.375 0.000 0.968 257 R CA -0.404 55.495 56.100 -0.336 0.000 0.872 257 R CB 1.058 31.178 30.300 -0.299 0.000 1.177 257 R HN 0.660 nan 8.270 nan 0.000 0.444 258 E N 2.578 122.467 120.200 -0.518 0.000 2.294 258 E HA -0.277 4.045 4.350 -0.047 0.000 0.228 258 E C 0.578 176.535 176.600 -1.073 0.000 1.253 258 E CA 1.068 56.829 56.400 -1.066 0.000 0.716 258 E CB -1.027 28.378 29.700 -0.492 0.000 1.184 258 E HN 1.138 nan 8.360 nan 0.000 0.374 259 G N -0.504 107.857 108.800 -0.731 0.000 2.199 259 G HA2 -0.372 3.560 3.960 -0.047 0.000 0.254 259 G HA3 -0.372 3.560 3.960 -0.047 0.000 0.254 259 G C 0.227 175.026 174.900 -0.169 0.000 0.982 259 G CA 0.467 45.388 45.100 -0.298 0.000 0.632 259 G HN 0.300 nan 8.290 nan 0.000 0.529 260 R N -0.292 120.087 120.500 -0.202 0.000 2.589 260 R HA 0.636 4.948 4.340 -0.047 0.000 0.293 260 R C 0.186 176.412 176.300 -0.124 0.000 0.963 260 R CA -0.950 55.078 56.100 -0.120 0.000 0.905 260 R CB 1.458 31.699 30.300 -0.098 0.000 1.144 260 R HN 0.231 nan 8.270 nan 0.000 0.459 261 I N 4.591 125.116 120.570 -0.076 0.000 2.471 261 I HA 0.029 4.171 4.170 -0.047 0.000 0.286 261 I C 1.517 177.588 176.117 -0.076 0.000 1.079 261 I CA 0.393 61.644 61.300 -0.082 0.000 1.398 261 I CB 0.651 38.642 38.000 -0.014 0.000 1.403 261 I HN 0.705 nan 8.210 nan 0.000 0.530 262 I N 2.341 122.840 120.570 -0.118 0.000 4.288 262 I HA 0.414 4.556 4.170 -0.047 0.000 0.331 262 I C 0.312 176.375 176.117 -0.090 0.000 1.322 262 I CA -0.110 61.130 61.300 -0.099 0.000 1.149 262 I CB 0.364 38.289 38.000 -0.124 0.000 1.112 262 I HN 0.420 nan 8.210 nan 0.000 0.403 263 K N 1.779 122.108 120.400 -0.117 0.000 2.557 263 K HA 0.402 4.694 4.320 -0.047 0.000 0.261 263 K C -1.390 175.110 176.600 -0.167 0.000 0.932 263 K CA -0.435 55.787 56.287 -0.109 0.000 0.829 263 K CB 2.453 34.893 32.500 -0.100 0.000 1.358 263 K HN 0.090 nan 8.250 nan 0.000 0.430 264 E N 3.499 123.577 120.200 -0.204 0.000 2.174 264 E HA 0.331 4.653 4.350 -0.047 0.000 0.282 264 E C -0.684 175.541 176.600 -0.625 0.000 0.992 264 E CA -0.449 55.687 56.400 -0.440 0.000 0.803 264 E CB 1.416 30.839 29.700 -0.461 0.000 1.090 264 E HN 0.334 nan 8.360 nan 0.000 0.396 265 I N 3.911 124.153 120.570 -0.546 0.000 2.355 265 I HA 0.249 4.391 4.170 -0.047 0.000 0.288 265 I C -0.852 175.011 176.117 -0.424 0.000 0.999 265 I CA -0.748 60.332 61.300 -0.366 0.000 1.163 265 I CB 0.602 38.560 38.000 -0.071 0.000 1.316 265 I HN 0.379 nan 8.210 nan 0.000 0.454 266 F N 6.897 126.876 119.950 0.048 0.000 2.350 266 F HA 0.452 4.951 4.527 -0.046 0.000 0.365 266 F C -1.985 173.852 175.800 0.062 0.000 1.122 266 F CA -2.489 55.533 58.000 0.036 0.000 1.139 266 F CB -0.020 38.983 39.000 0.006 0.000 1.220 266 F HN 0.232 nan 8.300 nan 0.000 0.499 267 P HA 0.265 nan 4.420 nan 0.000 0.272 267 P C -0.109 177.276 177.300 0.142 0.000 1.240 267 P CA -0.353 62.854 63.100 0.179 0.000 0.791 267 P CB 0.792 32.621 31.700 0.216 0.000 0.978 268 T N -2.886 111.728 114.554 0.101 0.000 2.907 268 T HA 0.719 5.042 4.350 -0.047 0.000 0.290 268 T C 0.372 175.082 174.700 0.015 0.000 1.066 268 T CA 0.009 62.144 62.100 0.058 0.000 1.012 268 T CB 1.494 70.393 68.868 0.050 0.000 1.184 268 T HN 0.768 nan 8.240 nan 0.000 0.522 269 G N 1.199 109.984 108.800 -0.025 0.000 2.503 269 G HA2 -0.163 3.769 3.960 -0.047 0.000 0.235 269 G HA3 -0.163 3.769 3.960 -0.047 0.000 0.235 269 G C -0.283 174.574 174.900 -0.073 0.000 1.179 269 G CA -0.249 44.799 45.100 -0.086 0.000 0.944 269 G HN 0.896 nan 8.290 nan 0.000 0.580 270 R N 1.518 121.956 120.500 -0.104 0.000 2.441 270 R HA 0.338 4.650 4.340 -0.047 0.000 0.300 270 R C 1.272 177.571 176.300 -0.001 0.000 1.284 270 R CA 0.831 56.890 56.100 -0.067 0.000 1.069 270 R CB -0.238 30.005 30.300 -0.094 0.000 1.087 270 R HN 1.270 nan 8.270 nan 0.000 0.519 271 V N 1.372 121.295 119.914 0.015 0.000 3.276 271 V HA 0.172 4.264 4.120 -0.047 0.000 0.319 271 V C 1.827 177.963 176.094 0.070 0.000 1.427 271 V CA -0.267 62.067 62.300 0.057 0.000 1.102 271 V CB 0.229 32.090 31.823 0.062 0.000 1.020 271 V HN 0.466 nan 8.190 nan 0.000 0.456 272 K N 1.262 121.694 120.400 0.054 0.000 2.020 272 K HA -0.183 4.109 4.320 -0.047 0.000 0.212 272 K C 0.638 177.377 176.600 0.230 0.000 1.050 272 K CA 2.179 58.505 56.287 0.066 0.000 0.929 272 K CB -0.101 32.354 32.500 -0.076 0.000 0.714 272 K HN 0.794 nan 8.250 nan 0.000 0.443 273 H N -1.217 117.940 119.070 0.144 0.000 3.128 273 H HA 0.230 4.758 4.556 -0.047 0.000 0.336 273 H C -1.922 173.475 175.328 0.114 0.000 1.026 273 H CA -0.658 55.489 56.048 0.166 0.000 1.376 273 H CB 1.738 31.655 29.762 0.260 0.000 1.882 273 H HN 0.038 nan 8.280 nan 0.000 0.479 274 T N 4.634 119.254 114.554 0.111 0.000 3.172 274 T HA 0.334 4.656 4.350 -0.047 0.000 0.320 274 T C -1.273 173.443 174.700 0.026 0.000 1.085 274 T CA -0.992 61.188 62.100 0.133 0.000 1.052 274 T CB 1.760 70.685 68.868 0.095 0.000 1.107 274 T HN 0.725 nan 8.240 nan 0.000 0.458 275 E N 1.098 121.342 120.200 0.074 0.000 2.412 275 E HA 0.520 4.842 4.350 -0.047 0.000 0.279 275 E C -1.135 175.479 176.600 0.023 0.000 0.984 275 E CA -1.149 55.269 56.400 0.030 0.000 0.788 275 E CB 1.321 31.056 29.700 0.058 0.000 1.277 275 E HN 0.574 nan 8.360 nan 0.000 0.455 276 E N -0.147 120.050 120.200 -0.005 0.000 2.297 276 E HA -0.197 4.125 4.350 -0.047 0.000 0.228 276 E C -0.746 175.843 176.600 -0.018 0.000 1.213 276 E CA 0.548 56.932 56.400 -0.027 0.000 0.712 276 E CB -2.115 27.547 29.700 -0.063 0.000 1.202 276 E HN 0.492 nan 8.360 nan 0.000 0.376 277 c N 1.234 119.825 118.600 -0.015 0.000 2.633 277 c HA 0.079 4.621 4.570 -0.047 0.000 0.415 277 c C 1.347 175.473 174.090 0.060 0.000 1.393 277 c CA -0.056 56.291 56.329 0.031 0.000 1.700 277 c CB -0.310 42.230 42.510 0.051 0.000 2.541 277 c HN 0.280 nan 8.230 nan 0.000 0.603 278 T N 4.056 118.683 114.554 0.121 0.000 2.794 278 T HA 0.250 4.572 4.350 -0.047 0.000 0.304 278 T C 0.162 175.009 174.700 0.244 0.000 0.973 278 T CA -0.201 62.012 62.100 0.188 0.000 0.972 278 T CB -0.207 68.820 68.868 0.264 0.000 0.952 278 T HN 0.790 nan 8.240 nan 0.000 0.509 279 c N 2.894 121.581 118.600 0.146 0.000 2.365 279 c HA 0.975 5.517 4.570 -0.047 0.000 0.349 279 c C 1.184 175.284 174.090 0.017 0.000 1.191 279 c CA -0.577 55.817 56.329 0.108 0.000 2.114 279 c CB 0.748 43.297 42.510 0.064 0.000 2.367 279 c HN 1.044 nan 8.230 nan 0.000 0.530 280 G N 0.016 108.813 108.800 -0.004 0.000 2.682 280 G HA2 0.661 4.594 3.960 -0.047 0.000 0.290 280 G HA3 0.661 4.594 3.960 -0.047 0.000 0.290 280 G C -1.611 173.221 174.900 -0.114 0.000 1.425 280 G CA -0.481 44.618 45.100 -0.002 0.000 0.807 280 G HN 0.453 nan 8.290 nan 0.000 0.482 281 F N 1.383 121.326 119.950 -0.011 0.000 2.421 281 F HA 0.466 4.964 4.527 -0.048 0.000 0.358 281 F C 1.479 176.962 175.800 -0.528 0.000 1.115 281 F CA 0.089 57.974 58.000 -0.192 0.000 1.160 281 F CB 1.887 40.829 39.000 -0.097 0.000 1.123 281 F HN 0.551 nan 8.300 nan 0.000 0.508 282 A N 2.522 124.984 122.820 -0.596 0.000 2.119 282 A HA 0.233 4.526 4.320 -0.047 0.000 0.216 282 A C 0.850 178.323 177.584 -0.186 0.000 1.152 282 A CA 1.198 52.835 52.037 -0.667 0.000 0.708 282 A CB -0.297 18.449 19.000 -0.423 0.000 0.805 282 A HN 0.740 nan 8.150 nan 0.000 0.460 283 S N -3.249 112.423 115.700 -0.045 0.000 2.654 283 S HA 0.169 4.611 4.470 -0.047 0.000 0.267 283 S C -0.006 174.610 174.600 0.027 0.000 1.151 283 S CA -0.184 58.012 58.200 -0.008 0.000 0.873 283 S CB -0.166 63.021 63.200 -0.022 0.000 1.181 283 S HN 0.010 nan 8.310 nan 0.000 0.489 284 N N 0.887 119.572 118.700 -0.024 0.000 2.381 284 N HA 0.025 4.737 4.740 -0.047 0.000 0.182 284 N C 1.608 177.126 175.510 0.014 0.000 1.025 284 N CA 1.585 54.614 53.050 -0.035 0.000 0.888 284 N CB -0.457 38.009 38.487 -0.034 0.000 0.965 284 N HN 0.802 nan 8.380 nan 0.000 0.438 285 K N -0.280 120.125 120.400 0.009 0.000 2.334 285 K HA 0.165 4.457 4.320 -0.047 0.000 0.195 285 K C 0.654 177.234 176.600 -0.033 0.000 1.045 285 K CA 0.539 56.821 56.287 -0.008 0.000 1.004 285 K CB 0.140 32.629 32.500 -0.018 0.000 0.837 285 K HN 0.094 nan 8.250 nan 0.000 0.510 286 T N 0.652 115.195 114.554 -0.018 0.000 2.937 286 T HA 0.556 4.878 4.350 -0.047 0.000 0.297 286 T C -0.784 173.842 174.700 -0.123 0.000 0.991 286 T CA -0.386 61.660 62.100 -0.090 0.000 0.990 286 T CB 1.259 70.074 68.868 -0.090 0.000 0.991 286 T HN 0.268 nan 8.240 nan 0.000 0.440 287 I N 2.961 123.368 120.570 -0.271 0.000 2.353 287 I HA 0.358 4.500 4.170 -0.047 0.000 0.293 287 I C 0.376 176.347 176.117 -0.243 0.000 0.992 287 I CA -0.481 60.594 61.300 -0.375 0.000 1.268 287 I CB 1.189 38.841 38.000 -0.580 0.000 1.387 287 I HN 0.546 nan 8.210 nan 0.000 0.478 288 E N 5.116 125.266 120.200 -0.083 0.000 2.212 288 E HA 0.553 4.875 4.350 -0.047 0.000 0.268 288 E C -1.518 175.102 176.600 0.034 0.000 0.902 288 E CA -0.724 55.646 56.400 -0.050 0.000 0.779 288 E CB 2.208 32.033 29.700 0.209 0.000 1.172 288 E HN 0.506 nan 8.360 nan 0.000 0.409 289 c N 1.705 120.135 118.600 -0.284 0.000 2.547 289 c HA 0.768 5.310 4.570 -0.047 0.000 0.313 289 c C -0.074 173.770 174.090 -0.409 0.000 1.191 289 c CA -0.896 55.369 56.329 -0.107 0.000 1.474 289 c CB 0.867 43.415 42.510 0.064 0.000 2.081 289 c HN 0.795 nan 8.230 nan 0.000 0.476 290 A N 1.761 124.459 122.820 -0.203 0.000 2.253 290 A HA 0.720 5.012 4.320 -0.047 0.000 0.316 290 A C -0.052 177.549 177.584 0.028 0.000 1.327 290 A CA -0.183 51.774 52.037 -0.134 0.000 0.917 290 A CB -0.131 18.765 19.000 -0.174 0.000 1.162 290 A HN 1.010 nan 8.150 nan 0.000 0.535 291 c N 0.930 119.559 118.600 0.049 0.000 2.711 291 c HA 0.803 5.345 4.570 -0.047 0.000 0.410 291 c C 0.497 174.622 174.090 0.059 0.000 1.553 291 c CA -0.878 55.485 56.329 0.057 0.000 1.759 291 c CB 1.142 43.693 42.510 0.069 0.000 2.077 291 c HN 0.920 nan 8.230 nan 0.000 0.483 292 R N 1.105 121.642 120.500 0.061 0.000 2.387 292 R HA 0.417 4.729 4.340 -0.047 0.000 0.314 292 R C -1.597 174.778 176.300 0.125 0.000 0.958 292 R CA -0.049 56.086 56.100 0.059 0.000 0.846 292 R CB 0.816 31.135 30.300 0.031 0.000 1.147 292 R HN 0.838 nan 8.270 nan 0.000 0.447 293 D N 2.849 123.283 120.400 0.055 0.000 2.303 293 D HA 0.108 4.720 4.640 -0.047 0.000 0.236 293 D C -0.299 175.852 176.300 -0.248 0.000 1.068 293 D CA -0.317 53.657 54.000 -0.044 0.000 0.830 293 D CB 1.638 42.436 40.800 -0.003 0.000 1.109 293 D HN 0.624 nan 8.370 nan 0.000 0.496 294 N N 1.349 119.720 118.700 -0.548 0.000 2.236 294 N HA 0.064 4.776 4.740 -0.047 0.000 0.196 294 N C 0.609 175.840 175.510 -0.466 0.000 1.114 294 N CA 0.229 53.064 53.050 -0.358 0.000 0.859 294 N CB 0.611 39.019 38.487 -0.133 0.000 0.982 294 N HN 0.153 nan 8.380 nan 0.000 0.493 295 S N -1.234 114.017 115.700 -0.749 0.000 2.620 295 S HA 0.162 4.605 4.470 -0.047 0.000 0.234 295 S C 0.676 174.894 174.600 -0.637 0.000 1.064 295 S CA 0.234 57.948 58.200 -0.810 0.000 0.920 295 S CB -0.037 62.310 63.200 -1.423 0.000 0.826 295 S HN 0.285 nan 8.310 nan 0.000 0.557 296 Y N 1.205 121.396 120.300 -0.182 0.000 2.535 296 Y HA 0.454 4.976 4.550 -0.047 0.000 0.264 296 Y C 1.061 176.892 175.900 -0.115 0.000 1.087 296 Y CA 0.065 58.096 58.100 -0.116 0.000 1.285 296 Y CB 0.415 38.827 38.460 -0.081 0.000 1.200 296 Y HN 0.197 nan 8.280 nan 0.000 0.514 297 T N -1.237 113.317 114.554 -0.000 0.000 2.853 297 T HA 0.642 4.965 4.350 -0.047 0.000 0.311 297 T C -0.136 174.503 174.700 -0.102 0.000 1.307 297 T CA -0.096 61.965 62.100 -0.065 0.000 1.019 297 T CB 1.429 70.263 68.868 -0.057 0.000 1.264 297 T HN -0.005 nan 8.240 nan 0.000 0.497 298 A N 2.365 125.090 122.820 -0.158 0.000 2.308 298 A HA 0.387 4.679 4.320 -0.047 0.000 0.217 298 A C 0.664 178.170 177.584 -0.130 0.000 1.216 298 A CA 0.047 52.001 52.037 -0.138 0.000 0.864 298 A CB -0.206 18.709 19.000 -0.142 0.000 0.902 298 A HN 0.658 nan 8.150 nan 0.000 0.499 299 K N 1.193 121.497 120.400 -0.160 0.000 2.298 299 K HA 0.272 4.564 4.320 -0.047 0.000 0.280 299 K C -0.191 176.405 176.600 -0.006 0.000 1.032 299 K CA -0.311 55.936 56.287 -0.067 0.000 0.958 299 K CB 0.765 33.218 32.500 -0.078 0.000 0.978 299 K HN 0.284 nan 8.250 nan 0.000 0.472 300 R N 3.552 124.067 120.500 0.025 0.000 2.401 300 R HA 0.107 4.419 4.340 -0.047 0.000 0.299 300 R C -2.318 174.055 176.300 0.120 0.000 1.064 300 R CA -1.818 54.319 56.100 0.062 0.000 1.000 300 R CB 0.173 30.509 30.300 0.061 0.000 0.973 300 R HN 0.348 nan 8.270 nan 0.000 0.438 301 P HA -0.078 nan 4.420 nan 0.000 0.265 301 P C -0.968 176.486 177.300 0.257 0.000 1.193 301 P CA 0.423 63.627 63.100 0.173 0.000 0.765 301 P CB 0.269 32.056 31.700 0.145 0.000 0.823 302 F N 4.535 124.610 119.950 0.208 0.000 2.445 302 F HA 0.330 4.829 4.527 -0.046 0.000 0.348 302 F C -0.685 175.367 175.800 0.420 0.000 1.125 302 F CA -0.814 57.340 58.000 0.257 0.000 0.983 302 F CB 0.924 40.087 39.000 0.271 0.000 1.198 302 F HN -0.033 nan 8.300 nan 0.000 0.436 303 V N 5.938 125.844 119.914 -0.014 0.000 2.498 303 V HA 0.333 4.425 4.120 -0.047 0.000 0.279 303 V C -0.368 175.684 176.094 -0.070 0.000 1.048 303 V CA -0.683 61.678 62.300 0.101 0.000 0.967 303 V CB 1.261 33.162 31.823 0.130 0.000 0.988 303 V HN 0.581 nan 8.190 nan 0.000 0.473 304 K N 5.090 125.561 120.400 0.119 0.000 2.450 304 K HA 0.590 4.882 4.320 -0.047 0.000 0.257 304 K C -1.180 175.371 176.600 -0.081 0.000 0.953 304 K CA -0.498 55.761 56.287 -0.047 0.000 0.844 304 K CB 2.221 34.646 32.500 -0.125 0.000 1.103 304 K HN 0.530 nan 8.250 nan 0.000 0.429 305 L N 3.167 124.248 121.223 -0.235 0.000 2.313 305 L HA 0.329 4.641 4.340 -0.047 0.000 0.283 305 L C -0.575 176.132 176.870 -0.273 0.000 1.013 305 L CA -0.721 53.917 54.840 -0.335 0.000 0.816 305 L CB 1.127 42.806 42.059 -0.633 0.000 1.236 305 L HN 0.601 nan 8.230 nan 0.000 0.419 306 N N 3.704 122.287 118.700 -0.194 0.000 2.406 306 N HA 0.043 4.755 4.740 -0.047 0.000 0.251 306 N C 0.716 176.101 175.510 -0.208 0.000 1.069 306 N CA -0.180 52.778 53.050 -0.153 0.000 0.947 306 N CB 1.787 40.230 38.487 -0.073 0.000 1.111 306 N HN 0.581 nan 8.380 nan 0.000 0.497 307 V N 1.262 121.027 119.914 -0.248 0.000 3.380 307 V HA 0.075 4.167 4.120 -0.047 0.000 0.268 307 V C 1.330 177.399 176.094 -0.042 0.000 1.168 307 V CA 1.067 63.202 62.300 -0.275 0.000 1.156 307 V CB -0.440 31.177 31.823 -0.343 0.000 0.785 307 V HN 0.538 nan 8.190 nan 0.000 0.487 308 E N 1.545 121.726 120.200 -0.031 0.000 2.140 308 E HA -0.032 4.290 4.350 -0.047 0.000 0.191 308 E C 2.136 178.741 176.600 0.010 0.000 0.973 308 E CA 1.345 57.748 56.400 0.005 0.000 0.829 308 E CB 0.081 29.782 29.700 0.002 0.000 0.781 308 E HN 0.839 nan 8.360 nan 0.000 0.466 309 T N -2.090 112.462 114.554 -0.004 0.000 3.069 309 T HA 0.045 4.367 4.350 -0.047 0.000 0.252 309 T C -0.006 174.700 174.700 0.010 0.000 1.053 309 T CA -0.174 61.930 62.100 0.007 0.000 0.964 309 T CB 0.174 69.046 68.868 0.007 0.000 1.005 309 T HN -0.138 nan 8.240 nan 0.000 0.532 310 D N 2.488 122.889 120.400 0.003 0.000 2.697 310 D HA -0.117 4.495 4.640 -0.047 0.000 0.238 310 D C -0.137 176.158 176.300 -0.009 0.000 1.152 310 D CA 1.524 55.534 54.000 0.017 0.000 0.666 310 D CB -1.700 39.142 40.800 0.070 0.000 1.037 310 D HN 0.811 nan 8.370 nan 0.000 0.423 311 T N -2.769 111.762 114.554 -0.038 0.000 2.841 311 T HA 0.798 5.120 4.350 -0.047 0.000 0.283 311 T C -0.264 174.408 174.700 -0.048 0.000 1.000 311 T CA -0.527 61.565 62.100 -0.014 0.000 0.977 311 T CB 2.712 71.587 68.868 0.012 0.000 0.979 311 T HN 0.330 nan 8.240 nan 0.000 0.446 312 A N 2.081 124.895 122.820 -0.011 0.000 2.386 312 A HA 0.818 5.110 4.320 -0.047 0.000 0.311 312 A C -0.585 177.052 177.584 0.088 0.000 1.068 312 A CA -0.798 51.230 52.037 -0.016 0.000 0.743 312 A CB 1.586 20.546 19.000 -0.067 0.000 1.258 312 A HN 0.940 nan 8.150 nan 0.000 0.429 313 E N 1.446 121.742 120.200 0.160 0.000 2.317 313 E HA 0.709 5.031 4.350 -0.047 0.000 0.270 313 E C -1.664 175.121 176.600 0.308 0.000 0.885 313 E CA -0.521 56.010 56.400 0.219 0.000 0.760 313 E CB 1.691 31.588 29.700 0.329 0.000 1.227 313 E HN 0.617 nan 8.360 nan 0.000 0.434 314 I N 3.645 124.285 120.570 0.115 0.000 2.534 314 I HA 0.516 4.658 4.170 -0.047 0.000 0.288 314 I C -0.466 175.540 176.117 -0.184 0.000 1.077 314 I CA -0.828 60.549 61.300 0.128 0.000 1.051 314 I CB 1.640 39.719 38.000 0.132 0.000 1.234 314 I HN 0.326 nan 8.210 nan 0.000 0.425 315 R N 5.463 125.808 120.500 -0.259 0.000 2.774 315 R HA 0.619 4.931 4.340 -0.047 0.000 0.272 315 R C -1.093 175.174 176.300 -0.055 0.000 1.000 315 R CA -1.114 54.718 56.100 -0.448 0.000 0.906 315 R CB 2.191 31.802 30.300 -1.148 0.000 1.227 315 R HN 0.474 nan 8.270 nan 0.000 0.468 316 L N 1.743 122.940 121.223 -0.043 0.000 2.483 316 L HA 0.225 4.537 4.340 -0.047 0.000 0.275 316 L C 0.794 177.735 176.870 0.119 0.000 1.220 316 L CA 0.179 55.052 54.840 0.054 0.000 0.833 316 L CB 0.191 42.248 42.059 -0.004 0.000 1.102 316 L HN 0.352 nan 8.230 nan 0.000 0.490 317 M N 1.694 121.366 119.600 0.120 0.000 2.188 317 M HA 0.011 4.463 4.480 -0.047 0.000 0.354 317 M C 0.872 177.186 176.300 0.023 0.000 1.342 317 M CA -0.074 55.256 55.300 0.050 0.000 1.117 317 M CB 0.942 33.522 32.600 -0.033 0.000 1.670 317 M HN 0.773 nan 8.290 nan 0.000 0.466 318 c N 2.667 121.272 118.600 0.009 0.000 2.481 318 c HA -0.004 4.538 4.570 -0.047 0.000 0.275 318 c C 1.630 175.726 174.090 0.010 0.000 1.419 318 c CA 0.430 56.770 56.329 0.018 0.000 1.773 318 c CB -0.538 41.982 42.510 0.016 0.000 1.862 318 c HN 0.896 nan 8.230 nan 0.000 0.530 319 T N 1.011 115.528 114.554 -0.061 0.000 2.908 319 T HA -0.045 4.278 4.350 -0.047 0.000 0.325 319 T C 1.187 175.802 174.700 -0.141 0.000 1.092 319 T CA 0.915 62.938 62.100 -0.128 0.000 1.125 319 T CB 0.494 69.220 68.868 -0.236 0.000 1.016 319 T HN 0.783 nan 8.240 nan 0.000 0.550 320 E N 1.469 121.507 120.200 -0.271 0.000 2.358 320 E HA 0.006 4.328 4.350 -0.047 0.000 0.195 320 E C 0.524 176.541 176.600 -0.973 0.000 1.010 320 E CA 0.427 56.495 56.400 -0.555 0.000 0.856 320 E CB -0.073 29.434 29.700 -0.322 0.000 0.795 320 E HN 0.481 nan 8.360 nan 0.000 0.504 321 T N 2.507 116.700 114.554 -0.602 0.000 3.781 321 T HA 0.084 4.406 4.350 -0.047 0.000 0.286 321 T C -0.942 173.461 174.700 -0.494 0.000 1.277 321 T CA -0.421 61.337 62.100 -0.570 0.000 1.136 321 T CB -0.716 67.860 68.868 -0.487 0.000 1.202 321 T HN 0.088 nan 8.240 nan 0.000 0.884 322 Y N 1.423 121.590 120.300 -0.222 0.000 2.620 322 Y HA 0.095 4.616 4.550 -0.047 0.000 0.330 322 Y C 1.233 177.004 175.900 -0.216 0.000 1.186 322 Y CA -1.134 56.851 58.100 -0.190 0.000 1.467 322 Y CB 0.025 38.409 38.460 -0.127 0.000 1.262 322 Y HN 0.443 nan 8.280 nan 0.000 0.550 323 L N 1.144 122.340 121.223 -0.045 0.000 2.554 323 L HA 0.119 4.431 4.340 -0.047 0.000 0.225 323 L C 0.669 177.522 176.870 -0.028 0.000 1.104 323 L CA 0.105 54.885 54.840 -0.100 0.000 0.866 323 L CB 0.068 42.054 42.059 -0.122 0.000 1.047 323 L HN 0.569 nan 8.230 nan 0.000 0.468 324 D N -0.055 120.342 120.400 -0.006 0.000 2.398 324 D HA 0.253 4.865 4.640 -0.047 0.000 0.247 324 D C -0.403 175.890 176.300 -0.012 0.000 1.227 324 D CA 0.401 54.396 54.000 -0.009 0.000 0.980 324 D CB 1.241 42.028 40.800 -0.022 0.000 1.106 324 D HN -0.192 nan 8.370 nan 0.000 0.493 325 T N 1.907 116.448 114.554 -0.022 0.000 3.143 325 T HA 0.400 4.722 4.350 -0.047 0.000 0.312 325 T C -2.583 172.088 174.700 -0.050 0.000 0.986 325 T CA -0.986 61.094 62.100 -0.034 0.000 1.024 325 T CB 2.019 70.864 68.868 -0.038 0.000 1.030 325 T HN 0.164 nan 8.240 nan 0.000 0.448 326 P HA 0.518 nan 4.420 nan 0.000 0.273 326 P C -0.527 176.751 177.300 -0.036 0.000 1.250 326 P CA -0.667 62.406 63.100 -0.045 0.000 0.793 326 P CB 0.625 32.296 31.700 -0.049 0.000 1.011 327 R N -0.738 119.752 120.500 -0.017 0.000 2.710 327 R HA 0.664 4.976 4.340 -0.047 0.000 0.270 327 R C -3.005 173.309 176.300 0.023 0.000 1.021 327 R CA -1.978 54.123 56.100 0.002 0.000 0.889 327 R CB 0.500 30.835 30.300 0.058 0.000 1.243 327 R HN 0.162 nan 8.270 nan 0.000 0.464 328 P HA 0.184 nan 4.420 nan 0.000 0.312 328 P C -0.898 176.473 177.300 0.118 0.000 1.308 328 P CA -0.367 62.768 63.100 0.059 0.000 0.743 328 P CB 0.189 31.909 31.700 0.034 0.000 1.364 329 D N -0.073 120.382 120.400 0.092 0.000 2.399 329 D HA 0.076 4.689 4.640 -0.047 0.000 0.241 329 D C -0.055 176.295 176.300 0.084 0.000 1.133 329 D CA 0.393 54.432 54.000 0.065 0.000 0.890 329 D CB -0.276 40.543 40.800 0.031 0.000 1.201 329 D HN 0.203 nan 8.370 nan 0.000 0.432 330 D N 0.189 120.542 120.400 -0.079 0.000 2.488 330 D HA 0.273 4.885 4.640 -0.047 0.000 0.238 330 D C 1.593 177.758 176.300 -0.225 0.000 1.138 330 D CA 0.732 54.525 54.000 -0.346 0.000 0.873 330 D CB 0.771 41.382 40.800 -0.316 0.000 1.183 330 D HN 0.602 nan 8.370 nan 0.000 0.458 331 G N 1.590 110.187 108.800 -0.339 0.000 2.189 331 G HA2 -0.369 3.563 3.960 -0.047 0.000 0.267 331 G HA3 -0.369 3.563 3.960 -0.047 0.000 0.267 331 G C 1.058 176.016 174.900 0.097 0.000 0.975 331 G CA 0.990 46.051 45.100 -0.065 0.000 0.644 331 G HN 0.607 nan 8.290 nan 0.000 0.537 332 S N -0.736 115.076 115.700 0.186 0.000 2.558 332 S HA 0.401 4.843 4.470 -0.047 0.000 0.217 332 S C 1.017 175.681 174.600 0.105 0.000 0.975 332 S CA 0.117 58.390 58.200 0.122 0.000 0.912 332 S CB 0.087 63.345 63.200 0.098 0.000 0.776 332 S HN 0.512 nan 8.310 nan 0.000 0.526 333 I N 4.258 124.922 120.570 0.157 0.000 2.347 333 I HA 0.142 4.284 4.170 -0.047 0.000 0.294 333 I C 0.708 176.847 176.117 0.036 0.000 1.090 333 I CA -0.366 60.941 61.300 0.012 0.000 1.314 333 I CB 0.545 38.438 38.000 -0.178 0.000 1.423 333 I HN 0.260 nan 8.210 nan 0.000 0.503 334 T N 2.757 117.317 114.554 0.010 0.000 2.899 334 T HA 0.683 5.005 4.350 -0.047 0.000 0.295 334 T C 0.473 175.170 174.700 -0.005 0.000 1.033 334 T CA 0.088 62.193 62.100 0.008 0.000 1.084 334 T CB 1.754 70.623 68.868 0.001 0.000 0.979 334 T HN 1.024 nan 8.240 nan 0.000 0.532 335 G N 2.215 111.013 108.800 -0.003 0.000 2.483 335 G HA2 0.178 4.110 3.960 -0.047 0.000 0.521 335 G HA3 0.178 4.110 3.960 -0.047 0.000 0.521 335 G C -2.759 172.136 174.900 -0.007 0.000 1.278 335 G CA -0.499 44.594 45.100 -0.010 0.000 0.965 335 G HN 0.890 nan 8.290 nan 0.000 0.504 336 P HA 0.411 nan 4.420 nan 0.000 0.307 336 P C 1.323 178.616 177.300 -0.012 0.000 1.306 336 P CA 0.174 63.267 63.100 -0.012 0.000 0.742 336 P CB 0.136 31.825 31.700 -0.018 0.000 1.349 337 c N -0.455 118.138 118.600 -0.011 0.000 2.419 337 c HA -0.069 4.473 4.570 -0.047 0.000 0.283 337 c C 2.172 176.244 174.090 -0.030 0.000 1.373 337 c CA 0.890 57.213 56.329 -0.009 0.000 1.781 337 c CB -1.428 41.082 42.510 -0.001 0.000 1.886 337 c HN 0.618 nan 8.230 nan 0.000 0.520 338 E N 0.706 120.878 120.200 -0.046 0.000 2.478 338 E HA 0.046 4.368 4.350 -0.047 0.000 0.194 338 E C 0.550 177.112 176.600 -0.064 0.000 1.045 338 E CA 0.184 56.545 56.400 -0.065 0.000 0.868 338 E CB -0.330 29.323 29.700 -0.078 0.000 0.885 338 E HN 0.400 nan 8.360 nan 0.000 0.505 339 S N 2.471 118.137 115.700 -0.056 0.000 2.549 339 S HA 0.032 4.474 4.470 -0.047 0.000 0.286 339 S C 0.968 175.518 174.600 -0.084 0.000 1.314 339 S CA -0.427 57.735 58.200 -0.063 0.000 1.062 339 S CB 0.609 63.777 63.200 -0.053 0.000 0.865 339 S HN 0.185 nan 8.310 nan 0.000 0.498 340 N N 2.924 121.577 118.700 -0.078 0.000 2.004 340 N HA -0.074 4.638 4.740 -0.047 0.000 0.196 340 N C 1.746 177.172 175.510 -0.139 0.000 1.064 340 N CA 1.804 54.806 53.050 -0.081 0.000 0.855 340 N CB -0.628 37.839 38.487 -0.034 0.000 1.056 340 N HN 0.693 nan 8.380 nan 0.000 0.423 341 G N -0.659 108.058 108.800 -0.138 0.000 2.732 341 G HA2 0.081 4.013 3.960 -0.047 0.000 0.206 341 G HA3 0.081 4.013 3.960 -0.047 0.000 0.206 341 G C -0.153 174.703 174.900 -0.074 0.000 1.253 341 G CA -0.063 44.989 45.100 -0.081 0.000 0.796 341 G HN 0.142 nan 8.290 nan 0.000 0.616 342 D N 0.131 120.476 120.400 -0.092 0.000 2.229 342 D HA 0.432 5.044 4.640 -0.047 0.000 0.249 342 D C 0.071 176.319 176.300 -0.087 0.000 1.027 342 D CA -0.304 53.653 54.000 -0.073 0.000 0.923 342 D CB 1.650 42.419 40.800 -0.053 0.000 1.174 342 D HN 0.191 nan 8.370 nan 0.000 0.443 343 K N -0.054 120.305 120.400 -0.067 0.000 3.209 343 K HA -0.181 4.111 4.320 -0.047 0.000 0.289 343 K C 1.165 177.715 176.600 -0.084 0.000 1.191 343 K CA 0.612 56.859 56.287 -0.068 0.000 0.851 343 K CB -1.245 31.222 32.500 -0.056 0.000 1.242 343 K HN 0.615 nan 8.250 nan 0.000 0.480 344 G N 0.783 109.528 108.800 -0.092 0.000 2.484 344 G HA2 -0.125 3.807 3.960 -0.047 0.000 0.218 344 G HA3 -0.125 3.807 3.960 -0.047 0.000 0.218 344 G C 0.457 175.275 174.900 -0.137 0.000 1.130 344 G CA 0.600 45.636 45.100 -0.105 0.000 0.784 344 G HN 0.471 nan 8.290 nan 0.000 0.543 345 S N -0.311 115.307 115.700 -0.137 0.000 2.592 345 S HA 0.568 5.010 4.470 -0.047 0.000 0.271 345 S C 0.649 175.175 174.600 -0.123 0.000 1.326 345 S CA 0.323 58.424 58.200 -0.164 0.000 1.024 345 S CB 1.251 64.361 63.200 -0.150 0.000 0.921 345 S HN 1.744 nan 8.310 nan 0.000 0.527 346 G N 0.601 109.329 108.800 -0.120 0.000 2.828 346 G HA2 0.425 4.357 3.960 -0.047 0.000 0.463 346 G HA3 0.425 4.357 3.960 -0.047 0.000 0.463 346 G C 0.007 174.861 174.900 -0.076 0.000 1.394 346 G CA -0.336 44.716 45.100 -0.081 0.000 0.862 346 G HN 2.319 nan 8.290 nan 0.000 0.540 347 G N -1.656 107.119 108.800 -0.041 0.000 2.321 347 G HA2 0.675 4.607 3.960 -0.047 0.000 0.296 347 G HA3 0.675 4.607 3.960 -0.047 0.000 0.296 347 G C -1.428 173.480 174.900 0.014 0.000 1.287 347 G CA 0.196 45.281 45.100 -0.025 0.000 0.846 347 G HN 1.927 nan 8.290 nan 0.000 0.508 348 I N -0.392 120.184 120.570 0.011 0.000 2.800 348 I HA 0.409 4.551 4.170 -0.047 0.000 0.294 348 I C -0.716 175.332 176.117 -0.115 0.000 1.538 348 I CA -0.849 60.466 61.300 0.026 0.000 1.010 348 I CB 2.196 40.231 38.000 0.058 0.000 1.381 348 I HN 0.639 nan 8.210 nan 0.000 0.462 349 K N 3.677 123.814 120.400 -0.438 0.000 2.326 349 K HA 0.564 4.856 4.320 -0.047 0.000 0.275 349 K C -0.362 176.162 176.600 -0.128 0.000 1.018 349 K CA -0.018 55.996 56.287 -0.455 0.000 0.962 349 K CB 1.100 33.002 32.500 -0.996 0.000 0.953 349 K HN 0.751 nan 8.250 nan 0.000 0.475 350 G N 1.606 110.408 108.800 0.004 0.000 2.617 350 G HA2 0.497 4.429 3.960 -0.047 0.000 0.306 350 G HA3 0.497 4.429 3.960 -0.047 0.000 0.306 350 G C -0.499 174.512 174.900 0.186 0.000 1.360 350 G CA -0.880 44.283 45.100 0.105 0.000 0.983 350 G HN 0.741 nan 8.290 nan 0.000 0.496 351 G N -0.600 108.321 108.800 0.201 0.000 2.594 351 G HA2 0.533 4.465 3.960 -0.047 0.000 0.243 351 G HA3 0.533 4.465 3.960 -0.047 0.000 0.243 351 G C -1.075 174.022 174.900 0.327 0.000 1.229 351 G CA -0.086 45.146 45.100 0.220 0.000 0.843 351 G HN 1.115 nan 8.290 nan 0.000 0.578 352 F N 0.996 120.973 119.950 0.046 0.000 2.655 352 F HA 0.477 4.976 4.527 -0.046 0.000 0.324 352 F C -1.475 174.253 175.800 -0.119 0.000 1.081 352 F CA -1.096 56.847 58.000 -0.094 0.000 1.088 352 F CB 0.732 39.699 39.000 -0.055 0.000 1.327 352 F HN 0.666 nan 8.300 nan 0.000 0.522 353 V N 5.448 124.953 119.914 -0.682 0.000 3.120 353 V HA 0.564 4.656 4.120 -0.047 0.000 0.303 353 V C -1.590 174.121 176.094 -0.639 0.000 1.238 353 V CA -0.569 61.347 62.300 -0.640 0.000 1.008 353 V CB 2.602 34.327 31.823 -0.163 0.000 1.064 353 V HN 0.865 nan 8.190 nan 0.000 0.434 354 H N 2.883 121.791 119.070 -0.271 0.000 2.458 354 H HA 0.539 5.067 4.556 -0.047 0.000 0.330 354 H C -0.403 174.972 175.328 0.078 0.000 1.111 354 H CA -0.204 55.791 56.048 -0.088 0.000 1.245 354 H CB 1.564 31.273 29.762 -0.088 0.000 1.456 354 H HN 0.611 nan 8.280 nan 0.000 0.488 355 Q N 3.440 123.426 119.800 0.311 0.000 2.425 355 Q HA 0.282 4.594 4.340 -0.047 0.000 0.254 355 Q C -0.803 175.339 176.000 0.238 0.000 1.032 355 Q CA -0.823 55.160 55.803 0.301 0.000 0.798 355 Q CB 0.428 29.459 28.738 0.489 0.000 1.210 355 Q HN 0.601 nan 8.270 nan 0.000 0.491 356 R N 3.663 124.265 120.500 0.171 0.000 2.202 356 R HA 0.388 4.700 4.340 -0.047 0.000 0.334 356 R C -0.446 175.922 176.300 0.114 0.000 1.036 356 R CA 0.141 56.315 56.100 0.125 0.000 0.878 356 R CB 0.908 31.255 30.300 0.078 0.000 1.067 356 R HN 0.510 nan 8.270 nan 0.000 0.457 357 M N 0.875 120.546 119.600 0.120 0.000 2.705 357 M HA 0.353 4.805 4.480 -0.047 0.000 0.311 357 M C 1.254 177.593 176.300 0.066 0.000 1.214 357 M CA -0.431 54.928 55.300 0.098 0.000 0.920 357 M CB 1.753 34.425 32.600 0.121 0.000 1.687 357 M HN 0.694 nan 8.290 nan 0.000 0.481 358 A N 0.229 123.077 122.820 0.047 0.000 1.870 358 A HA -0.161 4.131 4.320 -0.047 0.000 0.219 358 A C 1.514 179.115 177.584 0.028 0.000 1.224 358 A CA 2.431 54.486 52.037 0.030 0.000 0.650 358 A CB -0.676 18.337 19.000 0.021 0.000 0.836 358 A HN 0.714 nan 8.150 nan 0.000 0.454 359 S N -1.087 114.632 115.700 0.032 0.000 2.751 359 S HA 0.389 4.831 4.470 -0.047 0.000 0.247 359 S C -0.263 174.364 174.600 0.044 0.000 1.103 359 S CA -0.368 57.849 58.200 0.030 0.000 1.090 359 S CB 0.059 63.270 63.200 0.018 0.000 0.928 359 S HN 0.549 nan 8.310 nan 0.000 0.502 360 K N 1.352 121.792 120.400 0.067 0.000 2.569 360 K HA 0.437 4.729 4.320 -0.047 0.000 0.259 360 K C -2.139 174.550 176.600 0.148 0.000 0.932 360 K CA -0.487 55.862 56.287 0.104 0.000 0.833 360 K CB 1.722 34.283 32.500 0.101 0.000 1.340 360 K HN 0.253 nan 8.250 nan 0.000 0.429 361 I N 2.611 123.277 120.570 0.161 0.000 2.389 361 I HA 0.483 4.625 4.170 -0.047 0.000 0.288 361 I C -0.217 175.987 176.117 0.145 0.000 0.999 361 I CA -0.273 61.125 61.300 0.163 0.000 1.129 361 I CB 1.558 39.630 38.000 0.121 0.000 1.288 361 I HN 0.692 nan 8.210 nan 0.000 0.444 362 G N 6.562 115.417 108.800 0.092 0.000 2.367 362 G HA2 0.530 4.462 3.960 -0.047 0.000 0.314 362 G HA3 0.530 4.462 3.960 -0.047 0.000 0.314 362 G C -0.758 174.002 174.900 -0.232 0.000 1.130 362 G CA -0.660 44.203 45.100 -0.394 0.000 0.864 362 G HN 0.618 nan 8.290 nan 0.000 0.486 363 R N 1.162 121.421 120.500 -0.401 0.000 2.337 363 R HA 0.236 4.548 4.340 -0.047 0.000 0.319 363 R C -1.322 174.683 176.300 -0.491 0.000 0.954 363 R CA -0.521 55.437 56.100 -0.237 0.000 0.840 363 R CB 1.558 31.873 30.300 0.026 0.000 1.164 363 R HN 0.555 nan 8.270 nan 0.000 0.472 364 W N 3.179 124.213 121.300 -0.444 0.000 2.417 364 W HA 0.383 5.017 4.660 -0.045 0.000 0.317 364 W C -0.243 176.051 176.519 -0.375 0.000 1.121 364 W CA -0.082 57.030 57.345 -0.388 0.000 1.208 364 W CB 0.731 29.879 29.460 -0.521 0.000 1.253 364 W HN 0.438 nan 8.180 nan 0.000 0.533 365 Y N 0.821 121.255 120.300 0.223 0.000 2.609 365 Y HA 0.609 5.131 4.550 -0.046 0.000 0.342 365 Y C 0.223 176.249 175.900 0.210 0.000 1.058 365 Y CA -1.374 56.858 58.100 0.220 0.000 1.055 365 Y CB 2.107 40.639 38.460 0.121 0.000 1.292 365 Y HN 0.305 nan 8.280 nan 0.000 0.476 366 S N 1.404 117.316 115.700 0.354 0.000 2.570 366 S HA 0.927 5.369 4.470 -0.047 0.000 0.286 366 S C -1.141 173.593 174.600 0.225 0.000 1.099 366 S CA -1.010 57.359 58.200 0.282 0.000 0.913 366 S CB 2.635 65.933 63.200 0.162 0.000 1.085 366 S HN 0.876 nan 8.310 nan 0.000 0.480 367 R N -0.324 120.314 120.500 0.230 0.000 2.680 367 R HA 0.573 4.885 4.340 -0.047 0.000 0.269 367 R C -0.824 175.558 176.300 0.136 0.000 1.026 367 R CA -0.706 55.467 56.100 0.123 0.000 0.889 367 R CB 0.627 30.923 30.300 -0.006 0.000 1.241 367 R HN 0.763 nan 8.270 nan 0.000 0.463 368 T N 0.499 115.102 114.554 0.082 0.000 2.946 368 T HA -0.001 4.321 4.350 -0.047 0.000 0.312 368 T C 1.218 175.963 174.700 0.074 0.000 1.066 368 T CA -0.386 61.754 62.100 0.066 0.000 1.138 368 T CB 0.380 69.262 68.868 0.024 0.000 1.014 368 T HN 0.580 nan 8.240 nan 0.000 0.544 369 M N 1.941 121.581 119.600 0.067 0.000 2.159 369 M HA 0.061 4.513 4.480 -0.047 0.000 0.263 369 M C 1.510 177.836 176.300 0.043 0.000 1.063 369 M CA 1.023 56.361 55.300 0.063 0.000 1.110 369 M CB -0.914 31.714 32.600 0.046 0.000 1.374 369 M HN 0.851 nan 8.290 nan 0.000 0.411 370 S N -0.331 115.384 115.700 0.026 0.000 2.586 370 S HA 0.162 4.604 4.470 -0.047 0.000 0.274 370 S C 1.051 175.652 174.600 0.003 0.000 1.281 370 S CA -0.466 57.741 58.200 0.010 0.000 1.035 370 S CB 0.861 64.060 63.200 -0.001 0.000 0.962 370 S HN 0.317 nan 8.310 nan 0.000 0.512 371 K N 1.929 122.330 120.400 0.001 0.000 2.288 371 K HA 0.009 4.301 4.320 -0.047 0.000 0.201 371 K C 0.926 177.516 176.600 -0.017 0.000 1.048 371 K CA 1.245 57.531 56.287 -0.003 0.000 0.956 371 K CB 0.036 32.539 32.500 0.004 0.000 0.746 371 K HN 0.631 nan 8.250 nan 0.000 0.461 372 T N -0.430 114.108 114.554 -0.027 0.000 2.958 372 T HA 0.154 4.476 4.350 -0.047 0.000 0.256 372 T C 0.065 174.724 174.700 -0.068 0.000 0.983 372 T CA -0.056 62.019 62.100 -0.042 0.000 0.924 372 T CB 0.759 69.606 68.868 -0.034 0.000 1.136 372 T HN -0.046 nan 8.240 nan 0.000 0.506 373 K N 1.344 121.702 120.400 -0.070 0.000 2.328 373 K HA 0.495 4.787 4.320 -0.047 0.000 0.246 373 K C -0.455 176.064 176.600 -0.136 0.000 0.955 373 K CA -0.865 55.359 56.287 -0.105 0.000 0.817 373 K CB 2.106 34.568 32.500 -0.062 0.000 1.208 373 K HN -0.109 nan 8.250 nan 0.000 0.432 374 R N 1.868 122.214 120.500 -0.257 0.000 4.792 374 R HA 0.185 4.497 4.340 -0.047 0.000 0.205 374 R C -0.329 175.905 176.300 -0.111 0.000 1.875 374 R CA 0.073 55.966 56.100 -0.345 0.000 1.588 374 R CB -0.140 29.547 30.300 -1.022 0.000 1.401 374 R HN 0.211 nan 8.270 nan 0.000 0.834 375 M N 0.433 120.018 119.600 -0.024 0.000 2.311 375 M HA 0.374 4.826 4.480 -0.047 0.000 0.325 375 M C 0.592 176.921 176.300 0.048 0.000 1.061 375 M CA -0.490 54.835 55.300 0.041 0.000 0.957 375 M CB 1.536 34.154 32.600 0.031 0.000 1.646 375 M HN 0.496 nan 8.290 nan 0.000 0.434 376 G N 2.736 111.575 108.800 0.066 0.000 2.856 376 G HA2 -0.036 3.896 3.960 -0.047 0.000 0.674 376 G HA3 -0.036 3.896 3.960 -0.047 0.000 0.674 376 G C -1.208 173.731 174.900 0.065 0.000 1.519 376 G CA -0.601 44.533 45.100 0.056 0.000 0.940 376 G HN 0.753 nan 8.290 nan 0.000 0.564 377 M N 0.717 120.345 119.600 0.047 0.000 2.322 377 M HA 0.671 5.123 4.480 -0.047 0.000 0.286 377 M C 0.043 176.348 176.300 0.008 0.000 1.111 377 M CA 0.464 55.794 55.300 0.050 0.000 0.941 377 M CB 1.894 34.523 32.600 0.048 0.000 1.671 377 M HN 1.758 nan 8.290 nan 0.000 0.470 378 G N 3.153 111.992 108.800 0.064 0.000 2.432 378 G HA2 0.667 4.599 3.960 -0.047 0.000 0.331 378 G HA3 0.667 4.599 3.960 -0.047 0.000 0.331 378 G C -2.153 172.723 174.900 -0.040 0.000 1.170 378 G CA -0.663 44.415 45.100 -0.036 0.000 0.943 378 G HN 0.762 nan 8.290 nan 0.000 0.483 379 L N 1.163 122.250 121.223 -0.226 0.000 2.295 379 L HA 0.713 5.025 4.340 -0.047 0.000 0.285 379 L C -1.254 175.437 176.870 -0.298 0.000 1.035 379 L CA -0.891 53.881 54.840 -0.114 0.000 0.806 379 L CB 0.635 42.629 42.059 -0.109 0.000 1.214 379 L HN 0.519 nan 8.230 nan 0.000 0.426 380 Y N 3.434 123.769 120.300 0.058 0.000 2.598 380 Y HA 0.800 5.322 4.550 -0.047 0.000 0.340 380 Y C -0.450 175.401 175.900 -0.083 0.000 1.038 380 Y CA -0.771 57.330 58.100 0.001 0.000 1.100 380 Y CB 2.226 40.685 38.460 -0.002 0.000 1.281 380 Y HN 0.420 nan 8.280 nan 0.000 0.488 381 V N 1.577 121.432 119.914 -0.099 0.000 3.048 381 V HA 0.648 4.740 4.120 -0.047 0.000 0.303 381 V C -1.894 173.991 176.094 -0.348 0.000 1.214 381 V CA -0.762 61.220 62.300 -0.529 0.000 0.984 381 V CB 2.273 33.258 31.823 -1.397 0.000 1.054 381 V HN 0.786 nan 8.190 nan 0.000 0.430 382 K N 3.938 124.099 120.400 -0.397 0.000 2.501 382 K HA 0.620 4.912 4.320 -0.047 0.000 0.252 382 K C -2.208 174.177 176.600 -0.359 0.000 0.934 382 K CA -0.490 55.650 56.287 -0.246 0.000 0.797 382 K CB 1.842 34.291 32.500 -0.086 0.000 1.270 382 K HN 0.649 nan 8.250 nan 0.000 0.431 383 Y N 3.406 123.645 120.300 -0.103 0.000 2.326 383 Y HA 0.242 4.764 4.550 -0.047 0.000 0.337 383 Y C 0.135 176.017 175.900 -0.030 0.000 1.023 383 Y CA 0.161 58.224 58.100 -0.062 0.000 1.143 383 Y CB 0.990 39.414 38.460 -0.059 0.000 1.183 383 Y HN 0.780 nan 8.280 nan 0.000 0.485 384 D N 0.848 121.313 120.400 0.108 0.000 4.959 384 D HA -0.092 4.520 4.640 -0.047 0.000 0.313 384 D C 0.422 176.732 176.300 0.017 0.000 2.491 384 D CA 1.713 55.750 54.000 0.062 0.000 1.123 384 D CB -0.556 40.284 40.800 0.066 0.000 1.160 384 D HN 1.089 nan 8.370 nan 0.000 1.324 385 G N -0.263 108.538 108.800 0.002 0.000 2.710 385 G HA2 0.169 4.101 3.960 -0.047 0.000 0.668 385 G HA3 0.169 4.101 3.960 -0.047 0.000 0.668 385 G C -1.321 173.546 174.900 -0.054 0.000 1.320 385 G CA 0.293 45.380 45.100 -0.022 0.000 0.860 385 G HN 0.851 nan 8.290 nan 0.000 0.538 386 D N 0.297 120.657 120.400 -0.067 0.000 2.414 386 D HA 0.628 5.240 4.640 -0.047 0.000 0.232 386 D C -1.046 175.157 176.300 -0.160 0.000 1.070 386 D CA -2.273 51.658 54.000 -0.115 0.000 0.839 386 D CB 1.739 42.517 40.800 -0.037 0.000 1.079 386 D HN 0.018 nan 8.370 nan 0.000 0.521 387 P HA -0.042 nan 4.420 nan 0.000 0.225 387 P C 0.886 178.080 177.300 -0.178 0.000 1.148 387 P CA 0.554 63.400 63.100 -0.425 0.000 0.779 387 P CB 0.127 31.197 31.700 -1.049 0.000 0.780 388 W N -0.007 121.166 121.300 -0.212 0.000 2.800 388 W HA 0.068 4.700 4.660 -0.047 0.000 0.249 388 W C 1.755 178.229 176.519 -0.074 0.000 1.294 388 W CA 1.690 58.972 57.345 -0.104 0.000 1.402 388 W CB -1.318 28.125 29.460 -0.027 0.000 1.126 388 W HN 0.158 nan 8.180 nan 0.000 0.652 389 T N -5.116 109.517 114.554 0.132 0.000 2.980 389 T HA 0.085 4.407 4.350 -0.047 0.000 0.252 389 T C -0.011 174.698 174.700 0.015 0.000 0.962 389 T CA -0.143 61.998 62.100 0.069 0.000 0.932 389 T CB 0.020 68.931 68.868 0.072 0.000 1.188 389 T HN -0.365 nan 8.240 nan 0.000 0.500 390 D N 3.164 123.554 120.400 -0.016 0.000 2.358 390 D HA 0.326 4.938 4.640 -0.047 0.000 0.258 390 D C 1.142 177.411 176.300 -0.051 0.000 1.223 390 D CA 0.205 54.181 54.000 -0.040 0.000 0.886 390 D CB 1.438 42.199 40.800 -0.066 0.000 1.120 390 D HN 0.464 nan 8.370 nan 0.000 0.482 391 S N 0.968 116.644 115.700 -0.040 0.000 2.575 391 S HA 0.001 4.443 4.470 -0.047 0.000 0.215 391 S C 0.521 175.077 174.600 -0.073 0.000 0.966 391 S CA -0.538 57.634 58.200 -0.046 0.000 0.911 391 S CB 0.180 63.366 63.200 -0.024 0.000 0.780 391 S HN 0.283 nan 8.310 nan 0.000 0.514 392 D N 3.249 123.608 120.400 -0.069 0.000 2.525 392 D HA 0.327 4.939 4.640 -0.047 0.000 0.235 392 D C 0.479 176.716 176.300 -0.105 0.000 1.137 392 D CA 0.542 54.499 54.000 -0.072 0.000 0.868 392 D CB 0.716 41.483 40.800 -0.056 0.000 1.180 392 D HN 0.480 nan 8.370 nan 0.000 0.465 393 A N 2.678 125.436 122.820 -0.104 0.000 2.531 393 A HA 0.109 4.401 4.320 -0.047 0.000 0.236 393 A C 0.011 177.535 177.584 -0.100 0.000 1.062 393 A CA -0.320 51.642 52.037 -0.125 0.000 0.760 393 A CB 0.176 19.119 19.000 -0.096 0.000 0.995 393 A HN 0.430 nan 8.150 nan 0.000 0.501 394 L N 1.842 122.989 121.223 -0.125 0.000 2.367 394 L HA 0.367 4.679 4.340 -0.047 0.000 0.275 394 L C 1.066 177.976 176.870 0.067 0.000 1.129 394 L CA 0.486 55.288 54.840 -0.064 0.000 0.839 394 L CB 0.571 42.546 42.059 -0.140 0.000 1.133 394 L HN 0.774 nan 8.230 nan 0.000 0.453 395 A N 4.593 127.434 122.820 0.035 0.000 2.505 395 A HA 0.218 4.510 4.320 -0.047 0.000 0.271 395 A C -0.094 177.509 177.584 0.033 0.000 1.112 395 A CA -0.377 51.676 52.037 0.027 0.000 0.781 395 A CB -0.525 18.462 19.000 -0.021 0.000 1.059 395 A HN 0.626 nan 8.150 nan 0.000 0.508 396 L N 3.934 125.157 121.223 -0.000 0.000 2.500 396 L HA 0.208 4.521 4.340 -0.047 0.000 0.272 396 L C 1.206 177.940 176.870 -0.227 0.000 1.149 396 L CA 1.238 55.903 54.840 -0.292 0.000 0.897 396 L CB 0.577 42.512 42.059 -0.207 0.000 1.178 396 L HN 0.658 nan 8.230 nan 0.000 0.473 397 S N 3.010 118.546 115.700 -0.274 0.000 2.499 397 S HA 0.547 4.989 4.470 -0.047 0.000 0.225 397 S C 0.531 175.107 174.600 -0.039 0.000 1.050 397 S CA 0.373 58.535 58.200 -0.064 0.000 0.928 397 S CB -0.049 63.206 63.200 0.091 0.000 0.803 397 S HN 1.073 nan 8.310 nan 0.000 0.506 398 G N -0.110 108.611 108.800 -0.133 0.000 2.368 398 G HA2 0.411 4.343 3.960 -0.047 0.000 0.293 398 G HA3 0.411 4.343 3.960 -0.047 0.000 0.293 398 G C -1.849 172.971 174.900 -0.134 0.000 1.467 398 G CA -0.543 44.507 45.100 -0.084 0.000 0.804 398 G HN 0.176 nan 8.290 nan 0.000 0.535 399 V N 2.201 122.072 119.914 -0.072 0.000 2.368 399 V HA 0.243 4.335 4.120 -0.047 0.000 0.266 399 V C 1.279 177.324 176.094 -0.082 0.000 1.045 399 V CA -0.047 62.212 62.300 -0.069 0.000 0.899 399 V CB 0.830 32.642 31.823 -0.018 0.000 1.006 399 V HN 0.783 nan 8.190 nan 0.000 0.470 400 M N 3.903 123.386 119.600 -0.195 0.000 2.216 400 M HA 0.103 4.555 4.480 -0.047 0.000 0.264 400 M C 0.164 176.427 176.300 -0.061 0.000 1.080 400 M CA 1.350 56.425 55.300 -0.375 0.000 1.153 400 M CB 0.284 32.450 32.600 -0.722 0.000 1.356 400 M HN 0.436 nan 8.290 nan 0.000 0.432 401 V N 1.039 120.937 119.914 -0.025 0.000 2.483 401 V HA 0.226 4.318 4.120 -0.047 0.000 0.297 401 V C 0.100 176.206 176.094 0.020 0.000 1.027 401 V CA -1.135 61.183 62.300 0.031 0.000 0.855 401 V CB 1.409 33.267 31.823 0.059 0.000 0.995 401 V HN 0.403 nan 8.190 nan 0.000 0.424 402 S N 4.843 120.552 115.700 0.015 0.000 2.576 402 S HA 0.105 4.547 4.470 -0.047 0.000 0.272 402 S C 1.205 175.820 174.600 0.024 0.000 1.352 402 S CA -0.017 58.192 58.200 0.014 0.000 1.021 402 S CB 0.542 63.745 63.200 0.005 0.000 0.887 402 S HN 0.743 nan 8.310 nan 0.000 0.542 403 M N 1.113 120.727 119.600 0.023 0.000 2.426 403 M HA -0.087 4.365 4.480 -0.047 0.000 0.261 403 M C 1.344 177.660 176.300 0.028 0.000 1.068 403 M CA 1.717 57.033 55.300 0.027 0.000 1.066 403 M CB -0.851 31.763 32.600 0.022 0.000 1.399 403 M HN 0.846 nan 8.290 nan 0.000 0.449 404 E N -0.026 120.188 120.200 0.023 0.000 2.435 404 E HA 0.053 4.375 4.350 -0.047 0.000 0.195 404 E C 0.123 176.742 176.600 0.031 0.000 1.029 404 E CA 0.414 56.827 56.400 0.023 0.000 0.865 404 E CB 0.135 29.843 29.700 0.014 0.000 0.833 404 E HN 0.454 nan 8.360 nan 0.000 0.510 405 E N 0.511 120.734 120.200 0.037 0.000 2.222 405 E HA 0.282 4.604 4.350 -0.047 0.000 0.267 405 E C -2.422 174.226 176.600 0.080 0.000 0.963 405 E CA -2.463 53.965 56.400 0.047 0.000 0.837 405 E CB 1.135 30.856 29.700 0.036 0.000 1.183 405 E HN -0.074 nan 8.360 nan 0.000 0.403 406 P HA 0.186 nan 4.420 nan 0.000 0.275 406 P C -0.459 176.980 177.300 0.232 0.000 1.227 406 P CA -0.334 62.892 63.100 0.210 0.000 0.781 406 P CB 0.706 32.515 31.700 0.181 0.000 0.906 407 G N 2.225 111.201 108.800 0.293 0.000 3.003 407 G HA2 0.392 4.324 3.960 -0.047 0.000 0.293 407 G HA3 0.392 4.324 3.960 -0.047 0.000 0.293 407 G C -0.864 174.230 174.900 0.324 0.000 1.553 407 G CA -0.416 44.847 45.100 0.270 0.000 1.078 407 G HN 0.332 nan 8.290 nan 0.000 0.550 408 W N 0.934 122.304 121.300 0.116 0.000 1.763 408 W HA 0.499 5.133 4.660 -0.044 0.000 0.645 408 W C 0.423 177.135 176.519 0.322 0.000 1.367 408 W CA -0.627 56.828 57.345 0.183 0.000 1.064 408 W CB -0.540 28.980 29.460 0.100 0.000 3.517 408 W HN 0.326 nan 8.180 nan 0.000 0.762 409 Y N 1.596 122.158 120.300 0.436 0.000 2.683 409 Y HA 0.221 4.743 4.550 -0.047 0.000 0.340 409 Y C 0.816 176.913 175.900 0.329 0.000 1.245 409 Y CA -0.530 57.780 58.100 0.349 0.000 1.485 409 Y CB -0.234 38.457 38.460 0.385 0.000 1.328 409 Y HN 0.049 nan 8.280 nan 0.000 0.603 410 S N 3.266 119.189 115.700 0.371 0.000 2.595 410 S HA 0.916 5.358 4.470 -0.047 0.000 0.281 410 S C -1.213 173.547 174.600 0.268 0.000 1.117 410 S CA -0.862 57.474 58.200 0.226 0.000 0.873 410 S CB 2.228 65.499 63.200 0.118 0.000 1.108 410 S HN 0.518 nan 8.310 nan 0.000 0.477 411 F N -1.639 118.483 119.950 0.287 0.000 2.668 411 F HA 0.905 5.404 4.527 -0.047 0.000 0.309 411 F C -0.185 175.815 175.800 0.333 0.000 1.117 411 F CA -0.895 57.275 58.000 0.283 0.000 0.951 411 F CB 0.923 40.108 39.000 0.308 0.000 1.323 411 F HN 0.900 nan 8.300 nan 0.000 0.451 412 G N 0.722 109.796 108.800 0.457 0.000 2.441 412 G HA2 0.777 4.709 3.960 -0.047 0.000 0.334 412 G HA3 0.777 4.709 3.960 -0.047 0.000 0.334 412 G C -1.760 173.486 174.900 0.577 0.000 1.161 412 G CA -0.909 44.391 45.100 0.333 0.000 0.935 412 G HN 1.229 nan 8.290 nan 0.000 0.488 413 F N -1.945 118.139 119.950 0.224 0.000 2.807 413 F HA 0.713 5.214 4.527 -0.044 0.000 0.316 413 F C -1.240 174.645 175.800 0.141 0.000 1.162 413 F CA -1.322 56.813 58.000 0.226 0.000 0.910 413 F CB 1.403 40.601 39.000 0.331 0.000 1.314 413 F HN 0.435 nan 8.300 nan 0.000 0.454 414 E N 2.328 122.686 120.200 0.263 0.000 2.241 414 E HA 0.506 4.828 4.350 -0.047 0.000 0.263 414 E C -1.140 175.575 176.600 0.192 0.000 0.882 414 E CA -0.727 55.728 56.400 0.092 0.000 0.769 414 E CB 2.906 32.669 29.700 0.105 0.000 1.185 414 E HN 0.523 nan 8.360 nan 0.000 0.415 415 I N 2.914 123.546 120.570 0.105 0.000 2.472 415 I HA 0.164 4.307 4.170 -0.047 0.000 0.290 415 I C 0.285 176.440 176.117 0.064 0.000 1.016 415 I CA -0.625 60.752 61.300 0.128 0.000 1.348 415 I CB 0.590 38.649 38.000 0.098 0.000 1.417 415 I HN 0.210 nan 8.210 nan 0.000 0.521 416 K N 4.524 124.961 120.400 0.061 0.000 2.281 416 K HA 0.322 4.614 4.320 -0.047 0.000 0.272 416 K C -0.693 175.919 176.600 0.019 0.000 1.048 416 K CA -0.729 55.578 56.287 0.034 0.000 0.898 416 K CB 1.401 33.918 32.500 0.028 0.000 1.128 416 K HN 0.432 nan 8.250 nan 0.000 0.460 417 D N 2.159 122.565 120.400 0.010 0.000 2.414 417 D HA 0.072 4.684 4.640 -0.047 0.000 0.259 417 D C 1.078 177.381 176.300 0.005 0.000 1.269 417 D CA -0.298 53.705 54.000 0.004 0.000 1.028 417 D CB 0.947 41.745 40.800 -0.004 0.000 1.093 417 D HN 0.275 nan 8.370 nan 0.000 0.545 418 K N -0.204 120.198 120.400 0.002 0.000 2.032 418 K HA -0.120 4.172 4.320 -0.047 0.000 0.209 418 K C 1.154 177.756 176.600 0.004 0.000 1.048 418 K CA 1.370 57.658 56.287 0.002 0.000 0.927 418 K CB 0.087 32.587 32.500 0.000 0.000 0.712 418 K HN 0.254 nan 8.250 nan 0.000 0.441 419 K N -0.818 119.585 120.400 0.004 0.000 2.483 419 K HA 0.108 4.400 4.320 -0.047 0.000 0.206 419 K C -0.355 176.249 176.600 0.007 0.000 1.086 419 K CA -0.193 56.097 56.287 0.005 0.000 1.052 419 K CB 1.015 33.516 32.500 0.002 0.000 0.904 419 K HN 0.260 nan 8.250 nan 0.000 0.557 420 c N -1.302 117.303 118.600 0.008 0.000 3.241 420 c HA 0.552 5.094 4.570 -0.047 0.000 0.312 420 c C -1.467 172.630 174.090 0.012 0.000 1.350 420 c CA -1.352 54.983 56.329 0.011 0.000 1.415 420 c CB 1.513 44.029 42.510 0.011 0.000 1.770 420 c HN 0.024 nan 8.230 nan 0.000 0.466 421 D N 1.076 121.486 120.400 0.017 0.000 2.198 421 D HA 0.522 5.134 4.640 -0.047 0.000 0.245 421 D C -0.585 175.710 176.300 -0.009 0.000 1.079 421 D CA -0.055 53.955 54.000 0.018 0.000 0.854 421 D CB 2.083 42.906 40.800 0.038 0.000 1.148 421 D HN 0.498 nan 8.370 nan 0.000 0.456 422 V N 5.014 124.907 119.914 -0.036 0.000 2.333 422 V HA 0.261 4.353 4.120 -0.047 0.000 0.274 422 V C -2.106 173.880 176.094 -0.181 0.000 1.028 422 V CA -1.555 60.680 62.300 -0.109 0.000 0.851 422 V CB 1.412 33.161 31.823 -0.123 0.000 1.000 422 V HN 0.370 nan 8.190 nan 0.000 0.456 423 P HA 0.338 nan 4.420 nan 0.000 0.276 423 P C -0.758 176.231 177.300 -0.518 0.000 1.235 423 P CA -0.139 62.814 63.100 -0.244 0.000 0.772 423 P CB 1.006 32.656 31.700 -0.085 0.000 0.871 424 c N 3.803 122.046 118.600 -0.595 0.000 2.994 424 c HA 0.622 5.164 4.570 -0.047 0.000 0.304 424 c C -0.298 173.524 174.090 -0.446 0.000 1.273 424 c CA -0.550 55.307 56.329 -0.785 0.000 1.537 424 c CB 1.834 43.502 42.510 -1.404 0.000 2.001 424 c HN 0.452 nan 8.230 nan 0.000 0.471 425 I N 2.026 122.525 120.570 -0.118 0.000 2.447 425 I HA 0.481 4.623 4.170 -0.047 0.000 0.287 425 I C 0.434 176.560 176.117 0.015 0.000 1.023 425 I CA 0.363 61.679 61.300 0.027 0.000 1.083 425 I CB 1.298 39.391 38.000 0.155 0.000 1.245 425 I HN 0.908 nan 8.210 nan 0.000 0.434 426 G N 6.534 115.154 108.800 -0.299 0.000 2.410 426 G HA2 0.777 4.709 3.960 -0.047 0.000 0.330 426 G HA3 0.777 4.709 3.960 -0.047 0.000 0.330 426 G C -0.818 173.717 174.900 -0.608 0.000 1.142 426 G CA -0.418 44.371 45.100 -0.518 0.000 0.902 426 G HN 0.477 nan 8.290 nan 0.000 0.491 427 I N 0.543 121.064 120.570 -0.082 0.000 2.439 427 I HA 0.213 4.355 4.170 -0.047 0.000 0.285 427 I C 0.105 176.371 176.117 0.248 0.000 1.021 427 I CA -0.569 60.787 61.300 0.093 0.000 1.091 427 I CB 2.356 40.435 38.000 0.132 0.000 1.242 427 I HN 0.519 nan 8.210 nan 0.000 0.439 428 E N 7.640 128.060 120.200 0.366 0.000 2.220 428 E HA 0.172 4.494 4.350 -0.047 0.000 0.272 428 E C -0.759 175.971 176.600 0.217 0.000 1.099 428 E CA -0.131 56.473 56.400 0.341 0.000 0.907 428 E CB 0.553 30.506 29.700 0.422 0.000 1.022 428 E HN 0.534 nan 8.360 nan 0.000 0.428 429 M N 5.374 125.022 119.600 0.080 0.000 2.628 429 M HA 0.192 4.644 4.480 -0.047 0.000 0.327 429 M C -0.729 175.353 176.300 -0.364 0.000 1.223 429 M CA -0.660 54.616 55.300 -0.041 0.000 1.221 429 M CB 1.122 33.709 32.600 -0.022 0.000 1.202 429 M HN 0.192 nan 8.290 nan 0.000 0.473 430 V N 2.384 121.964 119.914 -0.556 0.000 2.740 430 V HA -0.019 4.073 4.120 -0.047 0.000 0.303 430 V C 0.577 176.157 176.094 -0.857 0.000 1.054 430 V CA -0.030 61.700 62.300 -0.950 0.000 1.106 430 V CB 0.221 30.967 31.823 -1.795 0.000 0.957 430 V HN 0.565 nan 8.190 nan 0.000 0.486 431 H N 2.913 121.663 119.070 -0.533 0.000 2.685 431 H HA 0.323 4.851 4.556 -0.047 0.000 0.286 431 H C -0.750 174.197 175.328 -0.634 0.000 1.102 431 H CA -0.595 55.176 56.048 -0.462 0.000 1.254 431 H CB 0.956 30.485 29.762 -0.388 0.000 1.397 431 H HN 0.600 nan 8.280 nan 0.000 0.473 432 D N 2.075 122.268 120.400 -0.345 0.000 2.303 432 D HA 0.265 4.877 4.640 -0.047 0.000 0.236 432 D C 0.722 176.943 176.300 -0.131 0.000 1.068 432 D CA -0.594 53.297 54.000 -0.182 0.000 0.830 432 D CB 1.183 42.026 40.800 0.073 0.000 1.109 432 D HN 0.731 nan 8.370 nan 0.000 0.496 433 G N 2.094 110.792 108.800 -0.170 0.000 4.238 433 G HA2 0.541 4.473 3.960 -0.047 0.000 0.292 433 G HA3 0.541 4.473 3.960 -0.047 0.000 0.292 433 G C 0.599 175.438 174.900 -0.101 0.000 1.036 433 G CA 0.075 45.073 45.100 -0.169 0.000 0.812 433 G HN 0.874 nan 8.290 nan 0.000 0.489 434 G N 1.053 109.831 108.800 -0.037 0.000 2.795 434 G HA2 -0.173 3.759 3.960 -0.047 0.000 0.664 434 G HA3 -0.173 3.759 3.960 -0.047 0.000 0.664 434 G C 0.722 175.583 174.900 -0.064 0.000 1.381 434 G CA -0.002 45.077 45.100 -0.034 0.000 0.853 434 G HN 0.863 nan 8.290 nan 0.000 0.545 435 K N -0.489 119.874 120.400 -0.061 0.000 2.504 435 K HA 0.155 4.448 4.320 -0.047 0.000 0.195 435 K C 1.084 177.668 176.600 -0.026 0.000 1.036 435 K CA 1.568 57.816 56.287 -0.064 0.000 0.984 435 K CB 0.266 32.731 32.500 -0.058 0.000 0.788 435 K HN 0.382 nan 8.250 nan 0.000 0.488 436 E N 1.109 121.295 120.200 -0.023 0.000 2.445 436 E HA 0.043 4.365 4.350 -0.047 0.000 0.189 436 E C 0.032 176.644 176.600 0.020 0.000 1.069 436 E CA 0.261 56.664 56.400 0.005 0.000 0.871 436 E CB 0.639 30.340 29.700 0.002 0.000 0.991 436 E HN 0.310 nan 8.360 nan 0.000 0.481 437 T N -0.665 113.873 114.554 -0.026 0.000 2.647 437 T HA 0.329 4.651 4.350 -0.047 0.000 0.295 437 T C -1.187 173.426 174.700 -0.144 0.000 1.126 437 T CA -0.955 61.106 62.100 -0.066 0.000 1.040 437 T CB 0.581 69.316 68.868 -0.222 0.000 1.472 437 T HN 0.212 nan 8.240 nan 0.000 0.500 438 W N 1.607 122.629 121.300 -0.463 0.000 2.126 438 W HA 0.468 5.103 4.660 -0.041 0.000 0.346 438 W C -0.477 175.907 176.519 -0.226 0.000 1.279 438 W CA -0.374 56.654 57.345 -0.528 0.000 1.259 438 W CB -0.248 28.587 29.460 -1.042 0.000 1.133 438 W HN 0.635 nan 8.180 nan 0.000 0.592 439 H N 1.382 120.464 119.070 0.020 0.000 3.108 439 H HA 0.301 4.829 4.556 -0.046 0.000 0.301 439 H C -1.309 174.061 175.328 0.070 0.000 1.139 439 H CA 0.056 56.053 56.048 -0.085 0.000 1.552 439 H CB 1.607 31.287 29.762 -0.137 0.000 1.663 439 H HN 0.494 nan 8.280 nan 0.000 0.517 440 S N 2.580 118.270 115.700 -0.017 0.000 2.851 440 S HA 0.913 5.355 4.470 -0.047 0.000 0.313 440 S C -1.348 173.262 174.600 0.016 0.000 1.163 440 S CA -0.020 58.218 58.200 0.064 0.000 0.850 440 S CB 1.824 65.129 63.200 0.176 0.000 1.245 440 S HN 0.743 nan 8.310 nan 0.000 0.558 441 A N 0.198 123.117 122.820 0.164 0.000 2.498 441 A HA 0.909 5.201 4.320 -0.047 0.000 0.298 441 A C -0.377 177.335 177.584 0.214 0.000 1.075 441 A CA -0.208 51.827 52.037 -0.005 0.000 0.714 441 A CB 1.159 20.125 19.000 -0.057 0.000 1.299 441 A HN 1.232 nan 8.150 nan 0.000 0.407 442 A N 0.117 122.980 122.820 0.072 0.000 2.247 442 A HA 0.882 5.174 4.320 -0.047 0.000 0.313 442 A C 0.017 177.706 177.584 0.176 0.000 1.109 442 A CA -0.395 51.762 52.037 0.201 0.000 0.890 442 A CB 0.689 19.797 19.000 0.181 0.000 1.239 442 A HN 0.948 nan 8.150 nan 0.000 0.506 443 T N 0.776 115.448 114.554 0.197 0.000 2.949 443 T HA 0.586 4.909 4.350 -0.047 0.000 0.300 443 T C -0.428 174.358 174.700 0.143 0.000 0.988 443 T CA 0.145 62.371 62.100 0.210 0.000 0.993 443 T CB 1.136 70.144 68.868 0.233 0.000 0.984 443 T HN 1.092 nan 8.240 nan 0.000 0.442 444 A N 3.756 126.674 122.820 0.163 0.000 2.301 444 A HA 0.812 5.104 4.320 -0.047 0.000 0.298 444 A C -0.440 177.256 177.584 0.188 0.000 1.185 444 A CA -0.489 51.645 52.037 0.161 0.000 0.830 444 A CB 0.014 19.150 19.000 0.226 0.000 1.112 444 A HN 0.786 nan 8.150 nan 0.000 0.508 445 I N 2.333 122.977 120.570 0.122 0.000 2.410 445 I HA 0.311 4.453 4.170 -0.047 0.000 0.286 445 I C -1.127 174.995 176.117 0.008 0.000 1.009 445 I CA 0.056 61.450 61.300 0.156 0.000 1.111 445 I CB 1.230 39.337 38.000 0.178 0.000 1.262 445 I HN 0.608 nan 8.210 nan 0.000 0.443 446 Y N 4.535 124.846 120.300 0.019 0.000 2.341 446 Y HA 0.608 5.130 4.550 -0.046 0.000 0.337 446 Y C 0.056 175.773 175.900 -0.304 0.000 1.014 446 Y CA -0.464 57.611 58.100 -0.042 0.000 1.111 446 Y CB 1.583 40.108 38.460 0.109 0.000 1.194 446 Y HN 0.479 nan 8.280 nan 0.000 0.462 447 c N 3.165 121.527 118.600 -0.397 0.000 2.779 447 c HA 0.405 4.947 4.570 -0.047 0.000 0.314 447 c C -0.259 173.169 174.090 -1.104 0.000 1.231 447 c CA -1.240 54.586 56.329 -0.839 0.000 1.652 447 c CB 1.566 43.775 42.510 -0.501 0.000 2.198 447 c HN 0.741 nan 8.230 nan 0.000 0.483 448 L N 4.023 124.396 121.223 -1.416 0.000 2.597 448 L HA 0.311 4.623 4.340 -0.047 0.000 0.271 448 L C -0.000 176.645 176.870 -0.374 0.000 1.157 448 L CA 1.314 55.670 54.840 -0.807 0.000 0.928 448 L CB -0.342 41.407 42.059 -0.515 0.000 1.216 448 L HN 0.750 nan 8.230 nan 0.000 0.481 449 M N 4.524 123.992 119.600 -0.220 0.000 2.255 449 M HA 0.695 5.147 4.480 -0.047 0.000 0.275 449 M C 0.173 176.448 176.300 -0.041 0.000 1.050 449 M CA -0.155 55.075 55.300 -0.116 0.000 0.978 449 M CB 1.329 33.856 32.600 -0.121 0.000 1.761 449 M HN 0.685 nan 8.290 nan 0.000 0.479 450 G N 2.184 110.974 108.800 -0.016 0.000 2.645 450 G HA2 -0.165 3.767 3.960 -0.047 0.000 0.239 450 G HA3 -0.165 3.767 3.960 -0.047 0.000 0.239 450 G C -0.829 174.097 174.900 0.044 0.000 1.331 450 G CA 0.006 45.113 45.100 0.011 0.000 0.890 450 G HN 1.098 nan 8.290 nan 0.000 0.572 451 S N -1.036 114.691 115.700 0.046 0.000 2.739 451 S HA 0.911 5.353 4.470 -0.047 0.000 0.306 451 S C 0.862 175.502 174.600 0.067 0.000 1.115 451 S CA 1.321 59.559 58.200 0.064 0.000 0.985 451 S CB 1.091 64.319 63.200 0.046 0.000 1.133 451 S HN 2.853 nan 8.310 nan 0.000 0.541 452 G N 0.064 108.911 108.800 0.078 0.000 2.464 452 G HA2 0.263 4.195 3.960 -0.047 0.000 0.216 452 G HA3 0.263 4.195 3.960 -0.047 0.000 0.216 452 G C -0.415 174.542 174.900 0.095 0.000 1.186 452 G CA 0.234 45.376 45.100 0.071 0.000 1.010 452 G HN 1.377 nan 8.290 nan 0.000 0.585 453 Q N -1.038 118.812 119.800 0.084 0.000 2.337 453 Q HA 0.834 5.146 4.340 -0.047 0.000 0.266 453 Q C 0.284 176.353 176.000 0.115 0.000 1.023 453 Q CA -0.194 55.669 55.803 0.099 0.000 0.829 453 Q CB 1.680 30.462 28.738 0.074 0.000 1.306 453 Q HN 1.988 nan 8.270 nan 0.000 0.449 454 L N 2.327 123.637 121.223 0.145 0.000 2.667 454 L HA -0.066 4.247 4.340 -0.047 0.000 0.278 454 L C 0.169 177.138 176.870 0.165 0.000 1.217 454 L CA 0.106 55.050 54.840 0.174 0.000 0.935 454 L CB 0.453 42.617 42.059 0.175 0.000 1.193 454 L HN 0.845 nan 8.230 nan 0.000 0.493 455 L N 5.452 126.789 121.223 0.190 0.000 2.362 455 L HA 0.230 4.542 4.340 -0.047 0.000 0.204 455 L C -0.083 176.978 176.870 0.319 0.000 1.060 455 L CA 0.862 55.802 54.840 0.166 0.000 0.827 455 L CB -0.479 41.612 42.059 0.053 0.000 1.027 455 L HN 0.596 nan 8.230 nan 0.000 0.474 456 W N 1.244 122.623 121.300 0.133 0.000 2.819 456 W HA 0.334 4.965 4.660 -0.048 0.000 0.337 456 W C -0.321 176.328 176.519 0.217 0.000 1.077 456 W CA -1.751 55.670 57.345 0.127 0.000 1.226 456 W CB 1.128 30.633 29.460 0.074 0.000 1.419 456 W HN 0.080 nan 8.180 nan 0.000 0.502 457 D N 0.997 121.492 120.400 0.157 0.000 2.388 457 D HA 0.454 5.066 4.640 -0.047 0.000 0.254 457 D C -0.688 175.609 176.300 -0.006 0.000 1.111 457 D CA -0.209 53.858 54.000 0.112 0.000 0.993 457 D CB 1.483 42.286 40.800 0.006 0.000 1.118 457 D HN 0.082 nan 8.370 nan 0.000 0.502 458 T N -0.241 114.367 114.554 0.091 0.000 2.829 458 T HA 0.505 4.827 4.350 -0.047 0.000 0.280 458 T C -0.153 174.542 174.700 -0.009 0.000 0.999 458 T CA -0.751 61.370 62.100 0.035 0.000 0.983 458 T CB 1.428 70.396 68.868 0.165 0.000 0.968 458 T HN 0.480 nan 8.240 nan 0.000 0.446 459 V N 0.423 120.305 119.914 -0.053 0.000 2.769 459 V HA 0.675 4.768 4.120 -0.047 0.000 0.312 459 V C 1.174 177.268 176.094 -0.000 0.000 1.061 459 V CA -0.571 61.709 62.300 -0.033 0.000 0.931 459 V CB 1.346 33.125 31.823 -0.072 0.000 1.010 459 V HN 0.936 nan 8.190 nan 0.000 0.433 460 T N -0.838 113.737 114.554 0.036 0.000 2.995 460 T HA 0.181 4.503 4.350 -0.047 0.000 0.269 460 T C 1.740 176.476 174.700 0.060 0.000 1.091 460 T CA 1.533 63.686 62.100 0.089 0.000 1.128 460 T CB -0.445 68.550 68.868 0.212 0.000 0.891 460 T HN 2.557 nan 8.240 nan 0.000 0.492 461 G N 0.619 109.433 108.800 0.024 0.000 2.196 461 G HA2 -0.252 3.680 3.960 -0.047 0.000 0.268 461 G HA3 -0.252 3.680 3.960 -0.047 0.000 0.268 461 G C 0.145 175.048 174.900 0.005 0.000 0.975 461 G CA 0.284 45.382 45.100 -0.004 0.000 0.648 461 G HN 0.785 nan 8.290 nan 0.000 0.538 462 V N 1.322 121.269 119.914 0.054 0.000 2.432 462 V HA 0.507 4.599 4.120 -0.047 0.000 0.275 462 V C 0.019 176.142 176.094 0.049 0.000 1.043 462 V CA -0.442 61.883 62.300 0.041 0.000 0.925 462 V CB 1.787 33.618 31.823 0.014 0.000 0.985 462 V HN 0.352 nan 8.190 nan 0.000 0.466 463 D N 4.530 124.951 120.400 0.034 0.000 2.280 463 D HA 0.327 4.939 4.640 -0.047 0.000 0.236 463 D C 0.703 177.038 176.300 0.059 0.000 1.082 463 D CA -0.413 53.607 54.000 0.033 0.000 0.834 463 D CB 1.622 42.438 40.800 0.026 0.000 1.100 463 D HN 0.464 nan 8.370 nan 0.000 0.486 464 M N 2.626 122.232 119.600 0.009 0.000 2.619 464 M HA 0.022 4.474 4.480 -0.047 0.000 0.251 464 M C 1.585 177.909 176.300 0.041 0.000 1.106 464 M CA 0.318 55.603 55.300 -0.025 0.000 1.086 464 M CB 0.210 32.615 32.600 -0.326 0.000 1.465 464 M HN 0.486 nan 8.290 nan 0.000 0.506 465 A N 0.409 123.253 122.820 0.041 0.000 2.123 465 A HA 0.195 4.487 4.320 -0.047 0.000 0.214 465 A C 1.180 178.822 177.584 0.097 0.000 1.152 465 A CA 0.241 52.312 52.037 0.056 0.000 0.728 465 A CB -0.150 18.866 19.000 0.028 0.000 0.814 465 A HN 0.336 nan 8.150 nan 0.000 0.464 466 L N 0.000 121.290 121.223 0.112 0.000 2.949 466 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 466 L CA 0.000 54.899 54.840 0.098 0.000 0.813 466 L CB 0.000 42.100 42.059 0.069 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502