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_D 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 0.000 177.192 177.300 -0.179 0.000 1.155 78 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 78 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 79 E N -0.171 119.938 120.200 -0.153 0.000 2.378 79 E HA 0.360 4.684 4.350 -0.044 0.000 0.265 79 E C -0.708 175.816 176.600 -0.126 0.000 0.932 79 E CA -0.388 55.884 56.400 -0.214 0.000 0.795 79 E CB 1.202 30.864 29.700 -0.063 0.000 1.296 79 E HN 0.398 nan 8.360 nan 0.000 0.438 80 W N 0.526 121.849 121.300 0.038 0.000 2.148 80 W HA 0.117 4.751 4.660 -0.045 0.000 0.347 80 W C 1.170 177.651 176.519 -0.064 0.000 1.288 80 W CA 0.094 57.407 57.345 -0.054 0.000 1.252 80 W CB 0.347 29.719 29.460 -0.146 0.000 1.156 80 W HN 0.150 nan 8.180 nan 0.000 0.580 81 T N 1.777 116.395 114.554 0.108 0.000 2.929 81 T HA 0.524 4.848 4.350 -0.044 0.000 0.284 81 T C -1.359 173.170 174.700 -0.284 0.000 1.014 81 T CA -0.332 61.785 62.100 0.028 0.000 1.051 81 T CB 0.424 69.326 68.868 0.056 0.000 1.028 81 T HN 0.265 nan 8.240 nan 0.000 0.485 82 Y N 2.232 122.499 120.300 -0.054 0.000 2.553 82 Y HA 0.475 4.999 4.550 -0.043 0.000 0.347 82 Y C -2.022 173.731 175.900 -0.244 0.000 1.019 82 Y CA -2.356 55.626 58.100 -0.196 0.000 1.032 82 Y CB 1.724 40.097 38.460 -0.143 0.000 1.284 82 Y HN 0.513 nan 8.280 nan 0.000 0.466 83 P HA 0.190 nan 4.420 nan 0.000 0.268 83 P C -0.917 176.346 177.300 -0.062 0.000 1.204 83 P CA -0.019 62.962 63.100 -0.199 0.000 0.768 83 P CB 1.039 32.528 31.700 -0.352 0.000 0.842 84 R N 1.451 121.944 120.500 -0.011 0.000 2.797 84 R HA 0.534 4.848 4.340 -0.044 0.000 0.251 84 R C -0.177 176.130 176.300 0.012 0.000 1.107 84 R CA -1.231 54.870 56.100 0.001 0.000 1.084 84 R CB -0.034 30.273 30.300 0.011 0.000 1.205 84 R HN 0.242 nan 8.270 nan 0.000 0.515 85 L N 1.158 122.389 121.223 0.013 0.000 2.525 85 L HA 0.057 4.371 4.340 -0.044 0.000 0.278 85 L C -0.005 176.887 176.870 0.037 0.000 1.218 85 L CA 0.758 55.615 54.840 0.028 0.000 0.878 85 L CB 0.393 42.466 42.059 0.023 0.000 1.127 85 L HN 0.608 nan 8.230 nan 0.000 0.492 86 S N 1.559 117.293 115.700 0.057 0.000 2.584 86 S HA 0.151 4.595 4.470 -0.044 0.000 0.270 86 S C 0.174 174.799 174.600 0.042 0.000 1.346 86 S CA -0.883 57.350 58.200 0.055 0.000 1.018 86 S CB 0.373 63.627 63.200 0.089 0.000 0.899 86 S HN 0.706 nan 8.310 nan 0.000 0.542 87 c N 3.131 121.743 118.600 0.019 0.000 2.700 87 c HA 0.261 4.805 4.570 -0.044 0.000 0.397 87 c C -1.748 172.357 174.090 0.026 0.000 1.301 87 c CA -1.057 55.278 56.329 0.009 0.000 2.219 87 c CB -1.069 41.431 42.510 -0.017 0.000 2.699 87 c HN 0.611 nan 8.230 nan 0.000 0.669 88 P HA 0.434 nan 4.420 nan 0.000 0.267 88 P C 0.011 177.333 177.300 0.037 0.000 1.200 88 P CA 0.987 64.109 63.100 0.037 0.000 0.772 88 P CB 0.243 31.957 31.700 0.024 0.000 0.855 89 G N -0.096 108.746 108.800 0.071 0.000 2.358 89 G HA2 0.348 4.282 3.960 -0.044 0.000 0.303 89 G HA3 0.348 4.282 3.960 -0.044 0.000 0.303 89 G C -0.385 174.619 174.900 0.174 0.000 1.537 89 G CA -0.141 45.010 45.100 0.084 0.000 0.928 89 G HN 0.450 nan 8.290 nan 0.000 0.656 90 S N -1.579 114.241 115.700 0.200 0.000 2.960 90 S HA 0.600 5.044 4.470 -0.044 0.000 0.256 90 S C 0.281 175.134 174.600 0.422 0.000 1.017 90 S CA 0.627 59.023 58.200 0.327 0.000 1.144 90 S CB 1.047 64.372 63.200 0.209 0.000 1.109 90 S HN 1.448 nan 8.310 nan 0.000 0.638 91 T N 1.116 115.848 114.554 0.298 0.000 2.923 91 T HA 0.651 4.975 4.350 -0.044 0.000 0.311 91 T C -1.740 173.065 174.700 0.175 0.000 1.183 91 T CA -0.415 61.864 62.100 0.297 0.000 1.020 91 T CB 0.733 69.737 68.868 0.227 0.000 1.165 91 T HN 0.069 nan 8.240 nan 0.000 0.482 92 F N 3.058 122.876 119.950 -0.221 0.000 2.382 92 F HA 0.626 5.127 4.527 -0.043 0.000 0.331 92 F C 0.924 176.736 175.800 0.020 0.000 1.121 92 F CA -0.334 57.541 58.000 -0.209 0.000 1.183 92 F CB 1.136 39.957 39.000 -0.298 0.000 1.207 92 F HN 0.390 nan 8.300 nan 0.000 0.555 93 Q N 0.691 120.578 119.800 0.147 0.000 2.495 93 Q HA 0.237 4.551 4.340 -0.044 0.000 0.287 93 Q C -1.024 174.996 176.000 0.033 0.000 1.078 93 Q CA -1.189 54.712 55.803 0.163 0.000 0.793 93 Q CB 2.423 31.181 28.738 0.033 0.000 1.459 93 Q HN 0.522 nan 8.270 nan 0.000 0.422 94 K N 0.351 120.653 120.400 -0.164 0.000 2.412 94 K HA 0.316 4.610 4.320 -0.044 0.000 0.284 94 K C 0.113 176.486 176.600 -0.378 0.000 1.046 94 K CA 0.511 56.349 56.287 -0.749 0.000 0.999 94 K CB 0.456 32.729 32.500 -0.379 0.000 0.941 94 K HN 0.684 nan 8.250 nan 0.000 0.474 95 A N 4.778 127.358 122.820 -0.399 0.000 1.969 95 A HA 0.238 4.532 4.320 -0.044 0.000 0.205 95 A C -0.272 177.242 177.584 -0.117 0.000 1.364 95 A CA 0.165 52.089 52.037 -0.189 0.000 0.756 95 A CB 0.218 19.130 19.000 -0.148 0.000 0.988 95 A HN 0.593 nan 8.150 nan 0.000 0.490 96 L N -1.235 119.920 121.223 -0.113 0.000 2.556 96 L HA 0.707 5.021 4.340 -0.044 0.000 0.257 96 L C -2.005 174.844 176.870 -0.035 0.000 0.955 96 L CA -0.573 54.237 54.840 -0.049 0.000 0.850 96 L CB 2.124 44.171 42.059 -0.020 0.000 1.398 96 L HN 0.262 nan 8.230 nan 0.000 0.412 97 L N 4.855 126.072 121.223 -0.009 0.000 2.333 97 L HA 0.679 4.993 4.340 -0.044 0.000 0.280 97 L C -1.375 175.513 176.870 0.030 0.000 1.004 97 L CA -0.253 54.596 54.840 0.014 0.000 0.820 97 L CB 1.551 43.618 42.059 0.014 0.000 1.247 97 L HN 0.479 nan 8.230 nan 0.000 0.416 98 I N 4.349 124.944 120.570 0.041 0.000 2.347 98 I HA 0.249 4.393 4.170 -0.044 0.000 0.283 98 I C 0.095 176.277 176.117 0.110 0.000 1.058 98 I CA -0.022 61.326 61.300 0.079 0.000 1.202 98 I CB 0.769 38.819 38.000 0.084 0.000 1.386 98 I HN 0.670 nan 8.210 nan 0.000 0.475 99 S N 8.424 124.169 115.700 0.076 0.000 2.475 99 S HA 0.442 4.885 4.470 -0.044 0.000 0.249 99 S C -1.604 172.979 174.600 -0.029 0.000 1.298 99 S CA -1.271 56.966 58.200 0.063 0.000 1.125 99 S CB 0.698 63.915 63.200 0.029 0.000 1.054 99 S HN 0.293 nan 8.310 nan 0.000 0.484 100 P HA 0.012 nan 4.420 nan 0.000 0.229 100 P C 0.782 177.917 177.300 -0.276 0.000 1.160 100 P CA 0.649 63.705 63.100 -0.073 0.000 0.777 100 P CB -0.001 31.581 31.700 -0.196 0.000 0.814 101 H N -0.836 118.168 119.070 -0.109 0.000 2.555 101 H HA 0.173 4.705 4.556 -0.039 0.000 0.269 101 H C 1.660 176.807 175.328 -0.302 0.000 0.988 101 H CA 0.411 56.302 56.048 -0.262 0.000 1.178 101 H CB -0.013 29.497 29.762 -0.420 0.000 1.373 101 H HN 0.021 nan 8.280 nan 0.000 0.588 102 R N 0.380 120.649 120.500 -0.385 0.000 2.303 102 R HA -0.098 4.216 4.340 -0.044 0.000 0.225 102 R C 0.449 176.385 176.300 -0.606 0.000 1.114 102 R CA 0.692 56.433 56.100 -0.597 0.000 1.007 102 R CB -0.262 29.466 30.300 -0.954 0.000 0.861 102 R HN 0.306 nan 8.270 nan 0.000 0.471 103 F N -2.312 117.599 119.950 -0.065 0.000 2.746 103 F HA 0.317 4.825 4.527 -0.031 0.000 0.320 103 F C 1.543 177.293 175.800 -0.083 0.000 1.097 103 F CA -0.491 57.467 58.000 -0.070 0.000 1.195 103 F CB 0.227 39.176 39.000 -0.085 0.000 1.056 103 F HN -0.153 nan 8.300 nan 0.000 0.562 104 G N 0.837 109.651 108.800 0.024 0.000 3.882 104 G HA2 0.306 4.240 3.960 -0.044 0.000 0.283 104 G HA3 0.306 4.240 3.960 -0.044 0.000 0.283 104 G C -0.219 174.657 174.900 -0.039 0.000 1.283 104 G CA -0.201 44.877 45.100 -0.038 0.000 1.402 104 G HN 0.112 nan 8.290 nan 0.000 0.618 105 E N -0.475 119.733 120.200 0.014 0.000 2.313 105 E HA 0.343 4.667 4.350 -0.044 0.000 0.272 105 E C 1.340 177.961 176.600 0.034 0.000 1.038 105 E CA -0.421 55.995 56.400 0.028 0.000 0.863 105 E CB 1.114 30.836 29.700 0.036 0.000 1.060 105 E HN -0.026 nan 8.360 nan 0.000 0.402 106 T N 2.193 116.775 114.554 0.047 0.000 2.653 106 T HA -0.223 4.100 4.350 -0.044 0.000 0.267 106 T C 1.288 176.008 174.700 0.033 0.000 1.037 106 T CA 1.543 63.670 62.100 0.045 0.000 1.159 106 T CB -0.069 68.831 68.868 0.053 0.000 0.859 106 T HN 0.346 nan 8.240 nan 0.000 0.449 107 K N 0.795 121.215 120.400 0.033 0.000 2.365 107 K HA 0.122 4.415 4.320 -0.044 0.000 0.199 107 K C 1.398 178.015 176.600 0.028 0.000 1.045 107 K CA 0.241 56.545 56.287 0.028 0.000 0.962 107 K CB -0.391 32.126 32.500 0.028 0.000 0.759 107 K HN 0.426 nan 8.250 nan 0.000 0.469 108 G N 1.121 109.941 108.800 0.034 0.000 2.525 108 G HA2 0.129 4.063 3.960 -0.044 0.000 0.287 108 G HA3 0.129 4.063 3.960 -0.044 0.000 0.287 108 G C 0.042 174.956 174.900 0.022 0.000 1.350 108 G CA -0.455 44.668 45.100 0.039 0.000 1.039 108 G HN 0.117 nan 8.290 nan 0.000 0.513 109 N N -0.552 118.156 118.700 0.015 0.000 2.545 109 N HA 0.229 4.943 4.740 -0.044 0.000 0.283 109 N C -0.792 174.706 175.510 -0.022 0.000 1.596 109 N CA -0.180 52.867 53.050 -0.005 0.000 0.862 109 N CB 1.259 39.739 38.487 -0.012 0.000 1.422 109 N HN 0.262 nan 8.380 nan 0.000 0.489 110 S N -0.049 115.644 115.700 -0.012 0.000 2.671 110 S HA 0.821 5.265 4.470 -0.044 0.000 0.299 110 S C -0.374 174.216 174.600 -0.018 0.000 1.116 110 S CA -0.671 57.509 58.200 -0.033 0.000 0.912 110 S CB 2.463 65.637 63.200 -0.042 0.000 1.130 110 S HN 0.219 nan 8.310 nan 0.000 0.501 111 A N 2.757 125.557 122.820 -0.033 0.000 3.082 111 A HA 0.556 4.850 4.320 -0.044 0.000 0.328 111 A C -2.935 174.622 177.584 -0.045 0.000 1.089 111 A CA -1.429 50.594 52.037 -0.022 0.000 0.802 111 A CB 0.160 19.155 19.000 -0.009 0.000 1.138 111 A HN 0.455 nan 8.150 nan 0.000 0.474 112 P HA 0.232 nan 4.420 nan 0.000 0.271 112 P C -0.274 176.970 177.300 -0.093 0.000 1.218 112 P CA 0.076 63.083 63.100 -0.154 0.000 0.780 112 P CB 1.057 32.537 31.700 -0.365 0.000 0.901 113 L N 3.082 124.254 121.223 -0.085 0.000 2.326 113 L HA 0.316 4.630 4.340 -0.044 0.000 0.278 113 L C 0.964 177.888 176.870 0.090 0.000 1.092 113 L CA -0.835 54.003 54.840 -0.003 0.000 0.810 113 L CB 0.376 42.387 42.059 -0.079 0.000 1.153 113 L HN 0.270 nan 8.230 nan 0.000 0.439 114 I N 4.710 125.388 120.570 0.180 0.000 2.452 114 I HA 0.139 4.283 4.170 -0.044 0.000 0.287 114 I C -0.005 176.258 176.117 0.243 0.000 1.079 114 I CA 0.195 61.653 61.300 0.263 0.000 1.387 114 I CB 0.464 38.635 38.000 0.285 0.000 1.404 114 I HN 0.453 nan 8.210 nan 0.000 0.522 115 I N 4.704 125.416 120.570 0.237 0.000 3.279 115 I HA 0.733 4.877 4.170 -0.044 0.000 0.315 115 I C -0.608 175.609 176.117 0.167 0.000 1.187 115 I CA -0.797 60.594 61.300 0.151 0.000 0.953 115 I CB 2.066 40.089 38.000 0.038 0.000 1.279 115 I HN 0.420 nan 8.210 nan 0.000 0.465 116 R N 0.015 120.587 120.500 0.120 0.000 2.762 116 R HA 0.417 4.731 4.340 -0.044 0.000 0.271 116 R C -1.180 175.198 176.300 0.129 0.000 1.038 116 R CA -0.954 55.207 56.100 0.101 0.000 0.906 116 R CB 1.553 31.923 30.300 0.116 0.000 1.259 116 R HN 0.806 nan 8.270 nan 0.000 0.457 117 E N 0.203 120.498 120.200 0.158 0.000 2.252 117 E HA -0.157 4.167 4.350 -0.044 0.000 0.218 117 E C -2.455 174.344 176.600 0.332 0.000 1.253 117 E CA 0.470 57.049 56.400 0.298 0.000 0.705 117 E CB -1.125 28.763 29.700 0.313 0.000 1.172 117 E HN 0.260 nan 8.360 nan 0.000 0.369 118 P HA 0.341 nan 4.420 nan 0.000 0.272 118 P C -0.211 177.138 177.300 0.083 0.000 1.240 118 P CA -0.056 63.163 63.100 0.198 0.000 0.791 118 P CB 0.451 32.349 31.700 0.330 0.000 0.978 119 F N -2.008 117.763 119.950 -0.299 0.000 2.740 119 F HA 0.571 5.076 4.527 -0.037 0.000 0.312 119 F C -2.101 173.489 175.800 -0.350 0.000 1.121 119 F CA -1.157 56.229 58.000 -1.023 0.000 0.977 119 F CB 0.133 38.645 39.000 -0.814 0.000 1.265 119 F HN 0.059 nan 8.300 nan 0.000 0.443 120 I N 2.644 123.023 120.570 -0.319 0.000 2.530 120 I HA 0.880 5.024 4.170 -0.044 0.000 0.297 120 I C -0.398 175.784 176.117 0.107 0.000 1.011 120 I CA -1.069 60.084 61.300 -0.244 0.000 1.107 120 I CB 1.979 39.442 38.000 -0.895 0.000 1.285 120 I HN 1.011 nan 8.210 nan 0.000 0.436 121 A N 4.605 127.635 122.820 0.351 0.000 2.486 121 A HA 0.811 5.104 4.320 -0.044 0.000 0.300 121 A C -1.373 176.571 177.584 0.599 0.000 1.048 121 A CA -0.433 51.930 52.037 0.544 0.000 0.696 121 A CB 1.475 20.911 19.000 0.727 0.000 1.278 121 A HN 0.747 nan 8.150 nan 0.000 0.405 122 c N 0.777 119.657 118.600 0.467 0.000 2.561 122 c HA 0.930 5.474 4.570 -0.044 0.000 0.319 122 c C 1.031 175.177 174.090 0.092 0.000 1.198 122 c CA -0.048 56.497 56.329 0.361 0.000 1.665 122 c CB 1.361 44.040 42.510 0.283 0.000 2.258 122 c HN 1.216 nan 8.230 nan 0.000 0.493 123 G N 1.372 110.124 108.800 -0.080 0.000 2.887 123 G HA2 0.604 4.537 3.960 -0.044 0.000 0.277 123 G HA3 0.604 4.537 3.960 -0.044 0.000 0.277 123 G C -2.114 172.620 174.900 -0.278 0.000 1.346 123 G CA -0.713 44.079 45.100 -0.512 0.000 1.058 123 G HN 0.408 nan 8.290 nan 0.000 0.535 124 P HA 0.013 nan 4.420 nan 0.000 0.220 124 P C 1.112 178.367 177.300 -0.074 0.000 1.148 124 P CA 1.386 64.408 63.100 -0.130 0.000 0.803 124 P CB 0.169 31.807 31.700 -0.103 0.000 0.782 125 K N -2.410 117.942 120.400 -0.081 0.000 2.412 125 K HA 0.280 4.574 4.320 -0.044 0.000 0.202 125 K C 0.677 177.291 176.600 0.024 0.000 1.102 125 K CA -0.111 56.166 56.287 -0.016 0.000 1.027 125 K CB 0.968 33.465 32.500 -0.006 0.000 0.931 125 K HN -0.043 nan 8.250 nan 0.000 0.557 126 E N 0.493 120.726 120.200 0.055 0.000 2.343 126 E HA 0.325 4.649 4.350 -0.044 0.000 0.278 126 E C -1.587 175.126 176.600 0.188 0.000 0.910 126 E CA -0.920 55.549 56.400 0.114 0.000 0.757 126 E CB 2.354 32.145 29.700 0.151 0.000 1.218 126 E HN 0.156 nan 8.360 nan 0.000 0.435 127 c N 3.372 122.054 118.600 0.137 0.000 2.322 127 c HA 0.479 5.023 4.570 -0.044 0.000 0.324 127 c C -0.211 173.889 174.090 0.017 0.000 1.284 127 c CA -0.659 55.762 56.329 0.153 0.000 1.606 127 c CB 0.373 42.958 42.510 0.124 0.000 2.251 127 c HN 0.511 nan 8.230 nan 0.000 0.502 128 K N 1.815 122.180 120.400 -0.058 0.000 2.159 128 K HA 0.312 4.606 4.320 -0.044 0.000 0.266 128 K C -0.391 175.896 176.600 -0.522 0.000 0.975 128 K CA -0.326 55.680 56.287 -0.468 0.000 0.865 128 K CB 1.094 32.974 32.500 -1.033 0.000 1.087 128 K HN 0.810 nan 8.250 nan 0.000 0.446 129 H N 4.105 122.792 119.070 -0.639 0.000 2.641 129 H HA 0.225 4.753 4.556 -0.047 0.000 0.295 129 H C -1.101 173.848 175.328 -0.631 0.000 1.070 129 H CA -0.739 55.014 56.048 -0.492 0.000 1.257 129 H CB 0.292 29.880 29.762 -0.290 0.000 1.393 129 H HN 0.342 nan 8.280 nan 0.000 0.464 130 F N 3.006 122.615 119.950 -0.569 0.000 2.399 130 F HA 0.622 5.129 4.527 -0.034 0.000 0.328 130 F C 0.307 175.671 175.800 -0.726 0.000 1.084 130 F CA -0.236 57.270 58.000 -0.822 0.000 1.053 130 F CB 1.841 39.944 39.000 -1.495 0.000 1.209 130 F HN 0.604 nan 8.300 nan 0.000 0.502 131 A N 1.709 124.359 122.820 -0.282 0.000 2.609 131 A HA 0.758 5.051 4.320 -0.044 0.000 0.291 131 A C -1.853 175.710 177.584 -0.035 0.000 1.096 131 A CA -0.800 51.154 52.037 -0.138 0.000 0.684 131 A CB 1.224 20.106 19.000 -0.197 0.000 1.282 131 A HN 0.679 nan 8.150 nan 0.000 0.412 132 L N 1.595 122.841 121.223 0.039 0.000 2.255 132 L HA 0.454 4.768 4.340 -0.044 0.000 0.289 132 L C 0.532 177.377 176.870 -0.042 0.000 1.046 132 L CA -0.303 54.549 54.840 0.021 0.000 0.816 132 L CB 1.362 43.467 42.059 0.077 0.000 1.197 132 L HN 0.779 nan 8.230 nan 0.000 0.427 133 T N 0.745 115.253 114.554 -0.077 0.000 2.922 133 T HA 0.200 4.524 4.350 -0.044 0.000 0.285 133 T C 0.864 175.558 174.700 -0.011 0.000 1.005 133 T CA -0.308 61.758 62.100 -0.056 0.000 1.061 133 T CB 0.553 69.327 68.868 -0.156 0.000 1.007 133 T HN 0.500 nan 8.240 nan 0.000 0.502 134 H N 3.131 122.309 119.070 0.180 0.000 2.526 134 H HA 0.075 4.605 4.556 -0.044 0.000 0.274 134 H C -0.167 175.347 175.328 0.310 0.000 0.999 134 H CA 0.103 56.296 56.048 0.242 0.000 1.157 134 H CB -0.090 29.807 29.762 0.225 0.000 1.407 134 H HN 0.817 nan 8.280 nan 0.000 0.568 135 Y N -0.312 120.122 120.300 0.222 0.000 3.929 135 Y HA -0.248 4.278 4.550 -0.040 0.000 0.225 135 Y C -0.083 175.892 175.900 0.126 0.000 1.200 135 Y CA 0.285 58.494 58.100 0.182 0.000 1.791 135 Y CB -1.414 37.109 38.460 0.106 0.000 1.561 135 Y HN 0.368 nan 8.280 nan 0.000 0.657 136 A N -0.263 122.738 122.820 0.301 0.000 2.515 136 A HA 1.010 5.304 4.320 -0.044 0.000 0.296 136 A C -0.698 177.028 177.584 0.238 0.000 1.094 136 A CA -0.137 52.076 52.037 0.294 0.000 0.718 136 A CB 1.483 20.703 19.000 0.366 0.000 1.307 136 A HN 1.126 nan 8.150 nan 0.000 0.408 137 A N 0.222 123.176 122.820 0.224 0.000 2.430 137 A HA 0.783 5.077 4.320 -0.044 0.000 0.300 137 A C -0.706 176.985 177.584 0.177 0.000 1.124 137 A CA -0.554 51.577 52.037 0.157 0.000 0.766 137 A CB 1.455 20.513 19.000 0.096 0.000 1.328 137 A HN 0.825 nan 8.150 nan 0.000 0.424 138 Q N 1.325 121.164 119.800 0.065 0.000 2.325 138 Q HA 0.472 4.785 4.340 -0.044 0.000 0.262 138 Q C -2.649 173.335 176.000 -0.028 0.000 0.968 138 Q CA -2.061 53.718 55.803 -0.040 0.000 0.877 138 Q CB 1.991 30.441 28.738 -0.481 0.000 1.253 138 Q HN 0.522 nan 8.270 nan 0.000 0.448 139 P HA 0.444 nan 4.420 nan 0.000 0.286 139 P C -0.747 176.605 177.300 0.087 0.000 1.261 139 P CA -0.035 63.131 63.100 0.111 0.000 0.821 139 P CB 1.911 33.658 31.700 0.077 0.000 1.013 140 G N -0.042 108.770 108.800 0.021 0.000 2.731 140 G HA2 0.541 4.475 3.960 -0.044 0.000 0.309 140 G HA3 0.541 4.475 3.960 -0.044 0.000 0.309 140 G C -0.307 174.254 174.900 -0.564 0.000 1.273 140 G CA -0.254 44.749 45.100 -0.162 0.000 0.798 140 G HN 0.461 nan 8.290 nan 0.000 0.509 141 G N -1.646 106.835 108.800 -0.533 0.000 3.651 141 G HA2 0.353 4.287 3.960 -0.044 0.000 0.267 141 G HA3 0.353 4.287 3.960 -0.044 0.000 0.267 141 G C -0.362 174.099 174.900 -0.731 0.000 1.009 141 G CA 0.105 44.786 45.100 -0.700 0.000 0.866 141 G HN 0.328 nan 8.290 nan 0.000 0.488 142 Y N 0.480 120.660 120.300 -0.199 0.000 2.736 142 Y HA 0.352 4.875 4.550 -0.045 0.000 0.293 142 Y C 1.134 177.112 175.900 0.129 0.000 1.062 142 Y CA -1.328 56.765 58.100 -0.012 0.000 1.247 142 Y CB 0.069 38.563 38.460 0.056 0.000 1.200 142 Y HN 0.095 nan 8.280 nan 0.000 0.552 143 Y N -0.581 119.814 120.300 0.158 0.000 2.274 143 Y HA -0.168 4.355 4.550 -0.046 0.000 0.290 143 Y C 1.208 177.165 175.900 0.096 0.000 1.145 143 Y CA -0.015 58.176 58.100 0.152 0.000 1.203 143 Y CB -0.631 37.929 38.460 0.168 0.000 0.984 143 Y HN 0.213 nan 8.280 nan 0.000 0.533 144 N N 0.465 119.298 118.700 0.221 0.000 2.434 144 N HA 0.261 4.975 4.740 -0.044 0.000 0.268 144 N C 0.926 176.494 175.510 0.097 0.000 1.256 144 N CA 1.310 54.436 53.050 0.128 0.000 0.914 144 N CB 0.171 38.712 38.487 0.089 0.000 1.088 144 N HN 0.499 nan 8.380 nan 0.000 0.478 145 G N 1.783 110.602 108.800 0.032 0.000 2.184 145 G HA2 -0.270 3.663 3.960 -0.044 0.000 0.206 145 G HA3 -0.270 3.663 3.960 -0.044 0.000 0.206 145 G C 0.793 175.590 174.900 -0.173 0.000 0.995 145 G CA 0.430 45.523 45.100 -0.012 0.000 0.651 145 G HN 0.719 nan 8.290 nan 0.000 0.511 146 T N -2.212 112.202 114.554 -0.234 0.000 3.100 146 T HA 0.272 4.596 4.350 -0.044 0.000 0.253 146 T C 1.777 176.244 174.700 -0.389 0.000 1.118 146 T CA 0.916 62.639 62.100 -0.629 0.000 1.058 146 T CB 0.054 68.817 68.868 -0.175 0.000 0.953 146 T HN 0.320 nan 8.240 nan 0.000 0.515 147 R N 0.713 121.056 120.500 -0.261 0.000 2.297 147 R HA 0.266 4.580 4.340 -0.044 0.000 0.197 147 R C 1.473 177.667 176.300 -0.176 0.000 0.943 147 R CA 0.170 56.042 56.100 -0.381 0.000 1.038 147 R CB -0.014 30.058 30.300 -0.379 0.000 0.957 147 R HN 0.530 nan 8.270 nan 0.000 0.484 148 G N -0.166 108.586 108.800 -0.081 0.000 2.508 148 G HA2 0.012 3.946 3.960 -0.044 0.000 0.278 148 G HA3 0.012 3.946 3.960 -0.044 0.000 0.278 148 G C -0.093 174.898 174.900 0.152 0.000 1.389 148 G CA -0.281 44.833 45.100 0.024 0.000 1.050 148 G HN 0.005 nan 8.290 nan 0.000 0.522 149 D N -1.152 119.318 120.400 0.116 0.000 3.050 149 D HA 0.087 4.700 4.640 -0.044 0.000 0.281 149 D C 0.621 176.959 176.300 0.063 0.000 1.246 149 D CA 0.275 54.353 54.000 0.130 0.000 1.073 149 D CB 0.602 41.440 40.800 0.063 0.000 1.382 149 D HN 0.243 nan 8.370 nan 0.000 0.433 150 R N 1.698 122.102 120.500 -0.161 0.000 2.215 150 R HA 0.425 4.739 4.340 -0.044 0.000 0.337 150 R C -0.498 175.713 176.300 -0.148 0.000 1.010 150 R CA -0.386 55.447 56.100 -0.445 0.000 0.871 150 R CB 0.672 30.155 30.300 -1.361 0.000 1.134 150 R HN 0.201 nan 8.270 nan 0.000 0.477 151 N N -0.247 118.524 118.700 0.118 0.000 2.629 151 N HA 0.226 4.940 4.740 -0.044 0.000 0.279 151 N C -0.232 175.440 175.510 0.270 0.000 1.344 151 N CA -1.167 51.984 53.050 0.170 0.000 0.789 151 N CB 1.128 39.722 38.487 0.180 0.000 1.508 151 N HN 0.097 nan 8.380 nan 0.000 0.516 152 K N -0.460 120.058 120.400 0.198 0.000 2.525 152 K HA 0.237 4.531 4.320 -0.044 0.000 0.192 152 K C 0.590 177.299 176.600 0.181 0.000 1.029 152 K CA 0.549 56.943 56.287 0.178 0.000 1.029 152 K CB -0.259 32.309 32.500 0.112 0.000 0.814 152 K HN 0.442 nan 8.250 nan 0.000 0.503 153 L N -0.324 121.029 121.223 0.217 0.000 2.515 153 L HA 0.134 4.448 4.340 -0.044 0.000 0.223 153 L C 0.728 177.898 176.870 0.500 0.000 1.079 153 L CA -0.349 54.645 54.840 0.258 0.000 0.857 153 L CB 0.252 42.404 42.059 0.156 0.000 1.050 153 L HN -0.041 nan 8.230 nan 0.000 0.476 154 R N 0.361 121.087 120.500 0.376 0.000 2.523 154 R HA 0.001 4.315 4.340 -0.044 0.000 0.281 154 R C -1.020 175.485 176.300 0.341 0.000 0.969 154 R CA 0.740 57.023 56.100 0.305 0.000 1.093 154 R CB -0.032 30.401 30.300 0.222 0.000 0.917 154 R HN 0.063 nan 8.270 nan 0.000 0.408 155 H N 1.937 121.085 119.070 0.129 0.000 2.806 155 H HA 0.308 4.838 4.556 -0.043 0.000 0.367 155 H C -1.216 174.093 175.328 -0.032 0.000 1.136 155 H CA -0.837 55.266 56.048 0.090 0.000 1.178 155 H CB 1.366 31.237 29.762 0.181 0.000 1.718 155 H HN 0.374 nan 8.280 nan 0.000 0.540 156 L N 4.179 125.440 121.223 0.063 0.000 2.361 156 L HA 0.336 4.650 4.340 -0.044 0.000 0.278 156 L C -0.772 176.101 176.870 0.005 0.000 1.113 156 L CA -0.014 54.860 54.840 0.058 0.000 0.849 156 L CB -0.671 41.446 42.059 0.098 0.000 1.155 156 L HN 0.589 nan 8.230 nan 0.000 0.452 157 I N 2.118 122.623 120.570 -0.107 0.000 2.892 157 I HA 0.935 5.079 4.170 -0.044 0.000 0.306 157 I C -0.427 175.584 176.117 -0.176 0.000 1.078 157 I CA -0.474 60.634 61.300 -0.319 0.000 1.032 157 I CB 2.230 39.800 38.000 -0.715 0.000 1.229 157 I HN 0.586 nan 8.210 nan 0.000 0.435 158 S N 2.678 118.194 115.700 -0.306 0.000 2.556 158 S HA 0.941 5.384 4.470 -0.044 0.000 0.271 158 S C -0.763 173.587 174.600 -0.417 0.000 1.135 158 S CA -0.234 57.697 58.200 -0.448 0.000 0.858 158 S CB 1.610 64.469 63.200 -0.569 0.000 1.114 158 S HN 1.747 nan 8.310 nan 0.000 0.468 159 V N -0.721 118.941 119.914 -0.420 0.000 3.102 159 V HA 0.688 4.782 4.120 -0.044 0.000 0.312 159 V C -0.280 175.645 176.094 -0.282 0.000 1.135 159 V CA -1.333 60.793 62.300 -0.291 0.000 1.022 159 V CB 1.499 33.198 31.823 -0.207 0.000 1.056 159 V HN 1.216 nan 8.190 nan 0.000 0.436 160 K N 1.550 121.834 120.400 -0.193 0.000 2.412 160 K HA 0.268 4.562 4.320 -0.044 0.000 0.281 160 K C -0.337 176.203 176.600 -0.101 0.000 1.027 160 K CA -0.517 55.684 56.287 -0.145 0.000 0.989 160 K CB 0.772 33.217 32.500 -0.091 0.000 0.935 160 K HN 0.761 nan 8.250 nan 0.000 0.475 161 L N 4.825 125.995 121.223 -0.088 0.000 2.559 161 L HA 0.091 4.405 4.340 -0.044 0.000 0.274 161 L C 1.030 177.880 176.870 -0.035 0.000 1.205 161 L CA 2.170 56.975 54.840 -0.058 0.000 0.907 161 L CB 0.246 42.265 42.059 -0.066 0.000 1.153 161 L HN 1.003 nan 8.230 nan 0.000 0.490 162 G N 2.685 111.471 108.800 -0.023 0.000 2.218 162 G HA2 -0.183 3.751 3.960 -0.044 0.000 0.216 162 G HA3 -0.183 3.751 3.960 -0.044 0.000 0.216 162 G C 0.228 175.124 174.900 -0.007 0.000 0.994 162 G CA -0.119 44.975 45.100 -0.010 0.000 0.637 162 G HN 0.553 nan 8.290 nan 0.000 0.505 163 K N 0.985 121.375 120.400 -0.016 0.000 2.130 163 K HA 0.559 4.852 4.320 -0.044 0.000 0.268 163 K C 0.518 177.113 176.600 -0.009 0.000 0.983 163 K CA -0.870 55.398 56.287 -0.031 0.000 0.893 163 K CB 1.497 33.959 32.500 -0.063 0.000 1.066 163 K HN 0.141 nan 8.250 nan 0.000 0.450 164 I N 4.833 125.391 120.570 -0.021 0.000 2.517 164 I HA 0.047 4.191 4.170 -0.044 0.000 0.285 164 I C -1.869 174.210 176.117 -0.063 0.000 1.106 164 I CA -2.464 58.833 61.300 -0.005 0.000 1.402 164 I CB 0.205 38.197 38.000 -0.013 0.000 1.399 164 I HN 0.144 nan 8.210 nan 0.000 0.535 165 P HA 0.125 nan 4.420 nan 0.000 0.260 165 P C -0.122 177.094 177.300 -0.141 0.000 1.651 165 P CA -0.125 62.883 63.100 -0.153 0.000 1.139 165 P CB -0.206 31.353 31.700 -0.236 0.000 1.756 166 T N -1.596 112.888 114.554 -0.117 0.000 2.889 166 T HA 0.288 4.611 4.350 -0.044 0.000 0.278 166 T C 1.424 176.087 174.700 -0.061 0.000 0.995 166 T CA -0.701 61.344 62.100 -0.091 0.000 0.966 166 T CB 0.314 69.129 68.868 -0.088 0.000 1.237 166 T HN -0.081 nan 8.240 nan 0.000 0.591 167 V N 1.067 120.966 119.914 -0.025 0.000 2.287 167 V HA -0.146 3.947 4.120 -0.044 0.000 0.248 167 V C 2.711 178.816 176.094 0.019 0.000 1.053 167 V CA 2.069 64.384 62.300 0.025 0.000 1.027 167 V CB -0.967 30.864 31.823 0.013 0.000 0.646 167 V HN 0.896 nan 8.190 nan 0.000 0.447 168 E N -0.327 119.858 120.200 -0.025 0.000 2.170 168 E HA -0.111 4.213 4.350 -0.044 0.000 0.191 168 E C 2.027 178.597 176.600 -0.051 0.000 0.981 168 E CA 0.685 57.062 56.400 -0.038 0.000 0.830 168 E CB -0.164 29.507 29.700 -0.049 0.000 0.775 168 E HN 0.515 nan 8.360 nan 0.000 0.470 169 N N 0.847 119.506 118.700 -0.069 0.000 2.216 169 N HA -0.034 4.680 4.740 -0.044 0.000 0.183 169 N C 0.458 175.901 175.510 -0.111 0.000 1.017 169 N CA 0.444 53.440 53.050 -0.090 0.000 0.861 169 N CB -0.039 38.387 38.487 -0.102 0.000 0.986 169 N HN -0.089 nan 8.380 nan 0.000 0.428 170 S N 0.547 116.177 115.700 -0.117 0.000 2.573 170 S HA 0.145 4.589 4.470 -0.044 0.000 0.277 170 S C 0.380 174.908 174.600 -0.120 0.000 1.346 170 S CA -0.302 57.788 58.200 -0.183 0.000 1.034 170 S CB 1.046 64.084 63.200 -0.270 0.000 0.879 170 S HN 0.211 nan 8.310 nan 0.000 0.528 171 I N 1.732 122.155 120.570 -0.245 0.000 2.441 171 I HA 0.476 4.620 4.170 -0.044 0.000 0.295 171 I C -1.355 174.557 176.117 -0.342 0.000 0.994 171 I CA -0.992 60.173 61.300 -0.226 0.000 1.144 171 I CB 0.760 38.542 38.000 -0.363 0.000 1.314 171 I HN 0.492 nan 8.210 nan 0.000 0.445 172 F N 6.709 126.436 119.950 -0.371 0.000 2.404 172 F HA 0.311 4.805 4.527 -0.056 0.000 0.358 172 F C 1.258 176.906 175.800 -0.254 0.000 1.120 172 F CA -0.391 57.454 58.000 -0.259 0.000 1.144 172 F CB 0.628 39.529 39.000 -0.164 0.000 1.133 172 F HN 0.565 nan 8.300 nan 0.000 0.495 173 H N 3.690 122.775 119.070 0.026 0.000 2.344 173 H HA 0.185 4.718 4.556 -0.040 0.000 0.307 173 H C 0.470 175.840 175.328 0.071 0.000 1.057 173 H CA 1.307 57.289 56.048 -0.110 0.000 1.373 173 H CB 0.466 30.025 29.762 -0.339 0.000 1.421 173 H HN 0.579 nan 8.280 nan 0.000 0.532 174 M N -1.559 118.199 119.600 0.263 0.000 2.790 174 M HA 0.580 5.034 4.480 -0.044 0.000 0.272 174 M C -1.647 174.553 176.300 -0.166 0.000 1.168 174 M CA -0.972 54.445 55.300 0.195 0.000 0.829 174 M CB 2.238 34.988 32.600 0.250 0.000 1.675 174 M HN -0.070 nan 8.290 nan 0.000 0.505 175 A N 1.644 124.210 122.820 -0.423 0.000 2.488 175 A HA 0.774 5.068 4.320 -0.044 0.000 0.249 175 A C -0.056 177.315 177.584 -0.356 0.000 1.083 175 A CA 0.398 51.982 52.037 -0.756 0.000 0.768 175 A CB -0.443 18.299 19.000 -0.430 0.000 1.017 175 A HN 1.734 nan 8.150 nan 0.000 0.496 176 A N 2.662 125.310 122.820 -0.285 0.000 2.577 176 A HA 0.599 4.893 4.320 -0.044 0.000 0.297 176 A C -0.177 177.342 177.584 -0.109 0.000 1.060 176 A CA -0.380 51.500 52.037 -0.262 0.000 0.697 176 A CB 0.594 19.500 19.000 -0.156 0.000 1.281 176 A HN 1.465 nan 8.150 nan 0.000 0.402 177 W N 1.198 122.505 121.300 0.011 0.000 3.005 177 W HA 0.536 5.170 4.660 -0.044 0.000 0.374 177 W C 0.000 176.545 176.519 0.043 0.000 1.076 177 W CA 0.279 57.638 57.345 0.022 0.000 1.794 177 W CB 0.141 29.621 29.460 0.033 0.000 1.113 177 W HN 0.792 nan 8.180 nan 0.000 0.584 178 S N 0.432 116.196 115.700 0.106 0.000 2.543 178 S HA 0.739 5.183 4.470 -0.044 0.000 0.271 178 S C -0.619 173.981 174.600 -0.001 0.000 1.148 178 S CA -0.044 58.233 58.200 0.128 0.000 0.914 178 S CB 1.523 64.835 63.200 0.187 0.000 1.096 178 S HN 0.289 nan 8.310 nan 0.000 0.471 179 G N 1.056 109.873 108.800 0.030 0.000 2.695 179 G HA2 0.781 4.714 3.960 -0.044 0.000 0.290 179 G HA3 0.781 4.714 3.960 -0.044 0.000 0.290 179 G C -1.244 173.566 174.900 -0.149 0.000 1.410 179 G CA -0.390 44.718 45.100 0.014 0.000 0.844 179 G HN 1.026 nan 8.290 nan 0.000 0.478 180 S N -1.754 113.873 115.700 -0.122 0.000 2.595 180 S HA 0.883 5.327 4.470 -0.044 0.000 0.270 180 S C -1.185 173.362 174.600 -0.089 0.000 1.145 180 S CA 0.400 58.407 58.200 -0.323 0.000 0.825 180 S CB 1.380 64.410 63.200 -0.284 0.000 1.107 180 S HN 2.353 nan 8.310 nan 0.000 0.461 181 A N 0.683 123.453 122.820 -0.083 0.000 2.608 181 A HA 0.865 5.159 4.320 -0.044 0.000 0.292 181 A C -0.929 176.704 177.584 0.082 0.000 1.066 181 A CA -0.185 51.779 52.037 -0.121 0.000 0.676 181 A CB 0.585 19.213 19.000 -0.620 0.000 1.277 181 A HN 2.225 nan 8.150 nan 0.000 0.413 182 c N -0.565 118.113 118.600 0.130 0.000 3.283 182 c HA 0.788 5.332 4.570 -0.044 0.000 0.359 182 c C -0.772 173.254 174.090 -0.106 0.000 1.160 182 c CA -0.753 55.645 56.329 0.114 0.000 1.232 182 c CB 0.296 42.843 42.510 0.061 0.000 1.571 182 c HN 1.272 nan 8.230 nan 0.000 0.522 183 H N 0.828 119.618 119.070 -0.467 0.000 2.463 183 H HA 0.567 5.096 4.556 -0.045 0.000 0.332 183 H C 0.453 175.616 175.328 -0.275 0.000 1.127 183 H CA 0.326 55.948 56.048 -0.710 0.000 1.238 183 H CB 1.413 30.453 29.762 -1.203 0.000 1.478 183 H HN 0.837 nan 8.280 nan 0.000 0.499 184 D N 2.166 122.418 120.400 -0.245 0.000 2.402 184 D HA 0.178 4.791 4.640 -0.044 0.000 0.216 184 D C 1.443 177.879 176.300 0.226 0.000 1.128 184 D CA 0.467 54.496 54.000 0.048 0.000 0.833 184 D CB 0.501 41.377 40.800 0.126 0.000 0.971 184 D HN 0.842 nan 8.370 nan 0.000 0.503 185 G N 0.929 109.895 108.800 0.277 0.000 2.345 185 G HA2 -0.337 3.597 3.960 -0.044 0.000 0.218 185 G HA3 -0.337 3.597 3.960 -0.044 0.000 0.218 185 G C 1.197 176.181 174.900 0.140 0.000 1.058 185 G CA 0.245 45.483 45.100 0.229 0.000 0.632 185 G HN 0.383 nan 8.290 nan 0.000 0.508 186 K N 0.138 120.512 120.400 -0.043 0.000 2.313 186 K HA 0.426 4.720 4.320 -0.044 0.000 0.197 186 K C 0.628 177.063 176.600 -0.276 0.000 1.061 186 K CA 1.005 57.203 56.287 -0.147 0.000 0.980 186 K CB 0.780 33.122 32.500 -0.264 0.000 0.888 186 K HN 0.364 nan 8.250 nan 0.000 0.502 187 E N -0.834 118.975 120.200 -0.651 0.000 2.401 187 E HA 0.159 4.483 4.350 -0.044 0.000 0.280 187 E C -1.959 174.029 176.600 -1.019 0.000 1.039 187 E CA -0.679 55.254 56.400 -0.779 0.000 0.814 187 E CB 0.539 29.785 29.700 -0.758 0.000 1.275 187 E HN -0.001 nan 8.360 nan 0.000 0.448 188 W N 1.857 122.772 121.300 -0.642 0.000 2.304 188 W HA 0.372 5.011 4.660 -0.035 0.000 0.313 188 W C -0.010 176.095 176.519 -0.691 0.000 1.323 188 W CA -0.043 56.944 57.345 -0.596 0.000 1.223 188 W CB 1.372 30.484 29.460 -0.580 0.000 1.237 188 W HN 0.198 nan 8.180 nan 0.000 0.535 189 T N 4.249 118.656 114.554 -0.245 0.000 2.767 189 T HA 0.319 4.643 4.350 -0.044 0.000 0.288 189 T C -1.027 173.479 174.700 -0.323 0.000 0.963 189 T CA -0.345 61.681 62.100 -0.122 0.000 1.019 189 T CB 0.217 69.112 68.868 0.046 0.000 0.923 189 T HN 0.056 nan 8.240 nan 0.000 0.468 190 Y N 2.332 122.650 120.300 0.031 0.000 2.352 190 Y HA 0.632 5.156 4.550 -0.044 0.000 0.339 190 Y C -0.088 175.777 175.900 -0.057 0.000 0.992 190 Y CA -1.284 56.766 58.100 -0.083 0.000 1.100 190 Y CB 0.830 39.177 38.460 -0.188 0.000 1.192 190 Y HN 0.444 nan 8.280 nan 0.000 0.458 191 I N 2.543 123.148 120.570 0.057 0.000 2.406 191 I HA 0.720 4.864 4.170 -0.044 0.000 0.290 191 I C 0.141 176.252 176.117 -0.010 0.000 0.999 191 I CA -0.219 61.085 61.300 0.007 0.000 1.124 191 I CB 2.012 39.983 38.000 -0.047 0.000 1.289 191 I HN 0.782 nan 8.210 nan 0.000 0.441 192 G N 5.281 114.062 108.800 -0.033 0.000 2.733 192 G HA2 0.586 4.520 3.960 -0.044 0.000 0.289 192 G HA3 0.586 4.520 3.960 -0.044 0.000 0.289 192 G C -1.533 173.245 174.900 -0.202 0.000 1.473 192 G CA -0.439 44.604 45.100 -0.096 0.000 1.123 192 G HN 0.300 nan 8.290 nan 0.000 0.544 193 V N 3.542 123.254 119.914 -0.337 0.000 2.407 193 V HA 0.582 4.676 4.120 -0.044 0.000 0.278 193 V C -0.272 175.155 176.094 -1.111 0.000 1.037 193 V CA -0.417 61.542 62.300 -0.568 0.000 0.900 193 V CB 1.149 32.640 31.823 -0.554 0.000 0.983 193 V HN 0.963 nan 8.190 nan 0.000 0.459 194 D N 2.860 122.711 120.400 -0.914 0.000 2.958 194 D HA 0.787 5.401 4.640 -0.044 0.000 0.306 194 D C 0.076 176.231 176.300 -0.242 0.000 1.226 194 D CA 0.052 53.428 54.000 -1.040 0.000 1.032 194 D CB 1.575 42.048 40.800 -0.545 0.000 1.400 194 D HN 1.119 nan 8.370 nan 0.000 0.587 195 G N -0.827 108.076 108.800 0.173 0.000 2.525 195 G HA2 0.131 4.065 3.960 -0.044 0.000 0.685 195 G HA3 0.131 4.065 3.960 -0.044 0.000 0.685 195 G C -2.927 172.203 174.900 0.385 0.000 1.290 195 G CA -0.476 44.767 45.100 0.239 0.000 0.915 195 G HN 0.662 nan 8.290 nan 0.000 0.548 196 P HA 0.277 nan 4.420 nan 0.000 0.272 196 P C 0.711 178.110 177.300 0.166 0.000 1.230 196 P CA -0.052 63.145 63.100 0.163 0.000 0.788 196 P CB 0.800 32.560 31.700 0.100 0.000 0.949 197 E N 0.682 120.917 120.200 0.058 0.000 2.160 197 E HA -0.199 4.125 4.350 -0.044 0.000 0.195 197 E C 1.226 177.850 176.600 0.041 0.000 0.991 197 E CA 1.589 57.989 56.400 0.001 0.000 0.810 197 E CB -0.271 29.389 29.700 -0.067 0.000 0.742 197 E HN 0.649 nan 8.360 nan 0.000 0.466 198 N N -0.745 117.982 118.700 0.045 0.000 2.270 198 N HA -0.014 4.700 4.740 -0.044 0.000 0.198 198 N C 0.456 175.997 175.510 0.050 0.000 1.117 198 N CA 0.017 53.087 53.050 0.033 0.000 0.845 198 N CB 0.505 39.004 38.487 0.021 0.000 0.980 198 N HN -0.127 nan 8.380 nan 0.000 0.486 199 N N 0.259 119.010 118.700 0.085 0.000 2.628 199 N HA 0.154 4.868 4.740 -0.044 0.000 0.235 199 N C -0.964 174.628 175.510 0.136 0.000 1.390 199 N CA -0.130 52.979 53.050 0.098 0.000 1.380 199 N CB 0.360 38.897 38.487 0.082 0.000 1.444 199 N HN 0.365 nan 8.380 nan 0.000 0.573 200 A N 0.404 123.332 122.820 0.180 0.000 2.433 200 A HA 0.510 4.803 4.320 -0.044 0.000 0.250 200 A C -0.147 177.491 177.584 0.091 0.000 1.113 200 A CA 0.203 52.369 52.037 0.215 0.000 0.794 200 A CB 0.269 19.508 19.000 0.398 0.000 1.067 200 A HN 0.484 nan 8.150 nan 0.000 0.510 201 L N -0.331 120.881 121.223 -0.019 0.000 2.580 201 L HA 0.526 4.840 4.340 -0.044 0.000 0.266 201 L C -1.027 175.756 176.870 -0.144 0.000 0.955 201 L CA -0.251 54.538 54.840 -0.084 0.000 0.886 201 L CB 1.619 43.620 42.059 -0.097 0.000 1.263 201 L HN 0.741 nan 8.230 nan 0.000 0.406 202 L N 5.030 126.202 121.223 -0.086 0.000 2.305 202 L HA 0.534 4.848 4.340 -0.044 0.000 0.281 202 L C -0.761 176.072 176.870 -0.062 0.000 1.085 202 L CA 0.069 54.861 54.840 -0.080 0.000 0.813 202 L CB 0.380 42.437 42.059 -0.005 0.000 1.157 202 L HN 0.659 nan 8.230 nan 0.000 0.436 203 K N 6.212 126.579 120.400 -0.056 0.000 2.318 203 K HA 0.617 4.911 4.320 -0.044 0.000 0.249 203 K C -1.334 175.294 176.600 0.047 0.000 0.942 203 K CA -0.660 55.629 56.287 0.005 0.000 0.808 203 K CB 2.493 35.006 32.500 0.021 0.000 1.189 203 K HN 0.490 nan 8.250 nan 0.000 0.428 204 I N 1.735 122.355 120.570 0.085 0.000 2.509 204 I HA 0.353 4.497 4.170 -0.044 0.000 0.293 204 I C -0.681 175.515 176.117 0.132 0.000 1.020 204 I CA -0.751 60.601 61.300 0.088 0.000 1.088 204 I CB 2.008 40.035 38.000 0.045 0.000 1.267 204 I HN 0.419 nan 8.210 nan 0.000 0.430 205 K N 5.076 125.551 120.400 0.125 0.000 2.426 205 K HA 0.397 4.691 4.320 -0.044 0.000 0.254 205 K C -1.922 174.809 176.600 0.218 0.000 0.936 205 K CA -0.657 55.666 56.287 0.059 0.000 0.801 205 K CB 1.705 34.150 32.500 -0.093 0.000 1.139 205 K HN 0.503 nan 8.250 nan 0.000 0.424 206 Y N 4.399 124.717 120.300 0.029 0.000 2.402 206 Y HA 0.332 4.858 4.550 -0.040 0.000 0.332 206 Y C 0.638 176.592 175.900 0.089 0.000 0.960 206 Y CA 0.733 58.854 58.100 0.034 0.000 1.228 206 Y CB 0.949 39.415 38.460 0.011 0.000 1.120 206 Y HN 1.008 nan 8.280 nan 0.000 0.491 207 G N 4.731 113.510 108.800 -0.034 0.000 2.620 207 G HA2 -0.352 3.582 3.960 -0.044 0.000 0.315 207 G HA3 -0.352 3.582 3.960 -0.044 0.000 0.315 207 G C 0.954 175.956 174.900 0.171 0.000 1.179 207 G CA 0.806 45.961 45.100 0.092 0.000 0.971 207 G HN 0.498 nan 8.290 nan 0.000 0.544 208 E N 1.551 121.790 120.200 0.065 0.000 2.415 208 E HA 0.458 4.782 4.350 -0.044 0.000 0.197 208 E C 1.449 178.017 176.600 -0.053 0.000 1.007 208 E CA 0.797 57.205 56.400 0.014 0.000 0.890 208 E CB 0.322 30.046 29.700 0.040 0.000 0.891 208 E HN 0.899 nan 8.360 nan 0.000 0.496 209 A N 0.872 123.691 122.820 -0.002 0.000 2.331 209 A HA 0.414 4.708 4.320 -0.044 0.000 0.283 209 A C -0.902 176.645 177.584 -0.061 0.000 1.142 209 A CA -0.375 51.681 52.037 0.031 0.000 0.812 209 A CB -0.002 19.069 19.000 0.119 0.000 1.074 209 A HN -0.003 nan 8.150 nan 0.000 0.497 210 Y N 1.610 121.978 120.300 0.112 0.000 2.393 210 Y HA 0.271 4.794 4.550 -0.044 0.000 0.338 210 Y C 1.720 177.669 175.900 0.081 0.000 1.029 210 Y CA 0.661 58.818 58.100 0.095 0.000 1.239 210 Y CB 1.092 39.592 38.460 0.065 0.000 1.170 210 Y HN 0.801 nan 8.280 nan 0.000 0.515 211 T N -2.382 112.278 114.554 0.177 0.000 2.978 211 T HA 0.206 4.530 4.350 -0.044 0.000 0.248 211 T C 0.043 174.787 174.700 0.073 0.000 1.018 211 T CA 0.221 62.385 62.100 0.106 0.000 1.026 211 T CB 0.517 69.422 68.868 0.062 0.000 1.032 211 T HN 0.484 nan 8.240 nan 0.000 0.485 212 D N 0.320 120.766 120.400 0.078 0.000 2.671 212 D HA 0.483 5.096 4.640 -0.044 0.000 0.273 212 D C -1.456 174.870 176.300 0.044 0.000 1.264 212 D CA -0.052 53.979 54.000 0.050 0.000 0.788 212 D CB 2.137 42.953 40.800 0.027 0.000 1.324 212 D HN 0.360 nan 8.370 nan 0.000 0.424 213 T N -1.740 112.827 114.554 0.021 0.000 2.843 213 T HA 0.651 4.975 4.350 -0.044 0.000 0.302 213 T C -1.680 173.019 174.700 -0.002 0.000 1.232 213 T CA -0.660 61.422 62.100 -0.029 0.000 1.009 213 T CB 1.479 70.258 68.868 -0.148 0.000 1.254 213 T HN 0.337 nan 8.240 nan 0.000 0.504 214 Y N 0.935 121.132 120.300 -0.171 0.000 2.442 214 Y HA 0.551 5.075 4.550 -0.044 0.000 0.344 214 Y C -0.254 175.555 175.900 -0.152 0.000 0.976 214 Y CA -0.788 57.257 58.100 -0.092 0.000 1.040 214 Y CB 1.696 40.147 38.460 -0.015 0.000 1.228 214 Y HN 0.831 nan 8.280 nan 0.000 0.451 215 H N 2.089 121.015 119.070 -0.241 0.000 2.496 215 H HA 0.205 4.736 4.556 -0.043 0.000 0.342 215 H C -0.289 175.076 175.328 0.061 0.000 1.170 215 H CA -0.488 55.514 56.048 -0.076 0.000 1.274 215 H CB 2.058 31.746 29.762 -0.123 0.000 1.538 215 H HN 0.589 nan 8.280 nan 0.000 0.542 216 S N 1.221 117.048 115.700 0.213 0.000 2.546 216 S HA -0.053 4.391 4.470 -0.044 0.000 0.290 216 S C 0.598 175.292 174.600 0.156 0.000 1.290 216 S CA -0.024 58.258 58.200 0.136 0.000 1.069 216 S CB -0.172 63.077 63.200 0.082 0.000 0.846 216 S HN 0.634 nan 8.310 nan 0.000 0.495 217 Y N 2.518 122.892 120.300 0.123 0.000 2.467 217 Y HA 0.645 5.169 4.550 -0.044 0.000 0.259 217 Y C 1.209 177.155 175.900 0.076 0.000 1.084 217 Y CA 0.092 58.252 58.100 0.099 0.000 1.275 217 Y CB -0.206 38.347 38.460 0.156 0.000 1.208 217 Y HN 0.587 nan 8.280 nan 0.000 0.511 218 A N 0.504 123.144 122.820 -0.299 0.000 2.535 218 A HA 0.254 4.548 4.320 -0.044 0.000 0.273 218 A C 0.326 177.855 177.584 -0.091 0.000 1.267 218 A CA -0.155 51.805 52.037 -0.130 0.000 0.940 218 A CB -1.110 17.790 19.000 -0.165 0.000 1.101 218 A HN 0.518 nan 8.150 nan 0.000 0.521 219 N N 0.688 119.346 118.700 -0.071 0.000 2.693 219 N HA -0.206 4.507 4.740 -0.044 0.000 0.250 219 N C -0.324 175.169 175.510 -0.028 0.000 1.033 219 N CA 1.091 54.126 53.050 -0.025 0.000 0.747 219 N CB -0.859 37.629 38.487 0.002 0.000 0.964 219 N HN 0.477 nan 8.380 nan 0.000 0.540 220 N N 0.772 119.439 118.700 -0.056 0.000 2.675 220 N HA 0.307 5.021 4.740 -0.044 0.000 0.254 220 N C -0.913 174.577 175.510 -0.034 0.000 1.224 220 N CA -0.503 52.524 53.050 -0.039 0.000 0.777 220 N CB 0.172 38.637 38.487 -0.037 0.000 1.256 220 N HN 0.261 nan 8.380 nan 0.000 0.531 221 I N 1.044 121.620 120.570 0.009 0.000 7.322 221 I HA -0.320 3.824 4.170 -0.044 0.000 0.126 221 I C -0.234 175.958 176.117 0.124 0.000 1.835 221 I CA -0.033 61.308 61.300 0.068 0.000 2.047 221 I CB -0.597 37.387 38.000 -0.027 0.000 3.627 221 I HN 0.366 nan 8.210 nan 0.000 0.172 222 L N 5.884 127.207 121.223 0.167 0.000 2.584 222 L HA 0.256 4.570 4.340 -0.044 0.000 0.272 222 L C 0.719 177.714 176.870 0.209 0.000 1.195 222 L CA 1.017 55.925 54.840 0.113 0.000 0.920 222 L CB 0.245 42.364 42.059 0.101 0.000 1.173 222 L HN 0.326 nan 8.230 nan 0.000 0.489 223 R N 2.610 123.188 120.500 0.130 0.000 2.778 223 R HA 0.679 4.993 4.340 -0.044 0.000 0.277 223 R C -0.262 176.064 176.300 0.044 0.000 0.977 223 R CA -0.430 55.756 56.100 0.144 0.000 0.950 223 R CB 2.014 32.391 30.300 0.127 0.000 1.165 223 R HN 0.747 nan 8.270 nan 0.000 0.474 224 T N -0.888 113.678 114.554 0.020 0.000 2.718 224 T HA 0.150 4.474 4.350 -0.044 0.000 0.267 224 T C 0.671 175.331 174.700 -0.066 0.000 0.957 224 T CA -0.388 61.680 62.100 -0.054 0.000 1.025 224 T CB 1.337 70.150 68.868 -0.093 0.000 1.355 224 T HN 0.576 nan 8.240 nan 0.000 0.572 225 Q N -0.298 119.423 119.800 -0.131 0.000 2.226 225 Q HA -0.035 4.279 4.340 -0.044 0.000 0.204 225 Q C 0.157 176.065 176.000 -0.153 0.000 0.975 225 Q CA 1.191 56.908 55.803 -0.144 0.000 0.866 225 Q CB -0.018 28.614 28.738 -0.176 0.000 0.915 225 Q HN 0.663 nan 8.270 nan 0.000 0.440 226 E N -0.885 119.194 120.200 -0.202 0.000 3.170 226 E HA -0.187 4.137 4.350 -0.044 0.000 0.284 226 E C -1.016 175.256 176.600 -0.546 0.000 0.967 226 E CA 1.035 57.315 56.400 -0.199 0.000 0.919 226 E CB -1.310 28.450 29.700 0.100 0.000 1.469 226 E HN 0.477 nan 8.360 nan 0.000 0.444 227 S N -2.905 112.305 115.700 -0.817 0.000 2.672 227 S HA 0.811 5.255 4.470 -0.044 0.000 0.271 227 S C -0.136 174.039 174.600 -0.708 0.000 1.171 227 S CA -0.857 56.792 58.200 -0.918 0.000 0.817 227 S CB 1.282 64.370 63.200 -0.187 0.000 1.150 227 S HN 0.644 nan 8.310 nan 0.000 0.478 228 A N 0.537 123.221 122.820 -0.227 0.000 2.540 228 A HA 0.462 4.756 4.320 -0.044 0.000 0.239 228 A C 0.956 178.529 177.584 -0.017 0.000 1.061 228 A CA -0.027 52.026 52.037 0.027 0.000 0.758 228 A CB -1.468 17.685 19.000 0.255 0.000 0.991 228 A HN 1.559 nan 8.150 nan 0.000 0.502 229 c N 1.712 120.307 118.600 -0.008 0.000 2.480 229 c HA 0.622 5.166 4.570 -0.044 0.000 0.344 229 c C 0.256 174.371 174.090 0.043 0.000 1.380 229 c CA -1.319 55.011 56.329 0.002 0.000 2.386 229 c CB 0.144 42.645 42.510 -0.015 0.000 2.210 229 c HN 0.795 nan 8.230 nan 0.000 0.640 230 N N -0.261 118.459 118.700 0.033 0.000 2.480 230 N HA 0.394 5.108 4.740 -0.044 0.000 0.289 230 N C -1.626 174.020 175.510 0.226 0.000 1.073 230 N CA -0.148 52.931 53.050 0.049 0.000 0.885 230 N CB 1.713 39.965 38.487 -0.391 0.000 1.421 230 N HN 0.732 nan 8.380 nan 0.000 0.503 231 c N 2.634 121.422 118.600 0.313 0.000 2.329 231 c HA 0.637 5.180 4.570 -0.044 0.000 0.329 231 c C 0.575 174.767 174.090 0.169 0.000 1.275 231 c CA -0.842 55.603 56.329 0.193 0.000 1.726 231 c CB -0.178 42.345 42.510 0.021 0.000 2.291 231 c HN 0.679 nan 8.230 nan 0.000 0.514 232 I N 2.195 122.800 120.570 0.059 0.000 2.478 232 I HA 0.581 4.725 4.170 -0.044 0.000 0.287 232 I C 0.816 176.659 176.117 -0.457 0.000 1.042 232 I CA 0.500 61.640 61.300 -0.267 0.000 1.067 232 I CB 1.240 39.164 38.000 -0.126 0.000 1.233 232 I HN 0.964 nan 8.210 nan 0.000 0.431 233 G N 4.811 113.038 108.800 -0.955 0.000 2.341 233 G HA2 -0.156 3.778 3.960 -0.044 0.000 0.292 233 G HA3 -0.156 3.778 3.960 -0.044 0.000 0.292 233 G C 1.022 175.285 174.900 -1.062 0.000 1.021 233 G CA 0.515 45.143 45.100 -0.786 0.000 0.905 233 G HN 2.012 nan 8.290 nan 0.000 0.508 234 G N -1.478 106.654 108.800 -1.114 0.000 2.179 234 G HA2 -0.299 3.635 3.960 -0.044 0.000 0.260 234 G HA3 -0.299 3.635 3.960 -0.044 0.000 0.260 234 G C 0.122 174.504 174.900 -0.863 0.000 0.977 234 G CA 0.423 44.550 45.100 -1.623 0.000 0.641 234 G HN 1.112 nan 8.290 nan 0.000 0.533 235 N N 0.529 118.899 118.700 -0.551 0.000 2.485 235 N HA 0.428 5.142 4.740 -0.044 0.000 0.243 235 N C -0.043 175.279 175.510 -0.314 0.000 0.987 235 N CA -0.001 52.789 53.050 -0.433 0.000 0.940 235 N CB 1.118 39.377 38.487 -0.381 0.000 1.122 235 N HN 0.233 nan 8.380 nan 0.000 0.509 236 c N 2.662 121.070 118.600 -0.320 0.000 2.435 236 c HA 0.382 4.926 4.570 -0.044 0.000 0.375 236 c C 0.115 174.027 174.090 -0.298 0.000 1.281 236 c CA -0.652 55.572 56.329 -0.176 0.000 1.963 236 c CB -1.417 41.023 42.510 -0.118 0.000 2.490 236 c HN 0.530 nan 8.230 nan 0.000 0.557 237 Y N 2.543 122.808 120.300 -0.058 0.000 2.352 237 Y HA 0.654 5.177 4.550 -0.044 0.000 0.339 237 Y C -0.038 175.882 175.900 0.033 0.000 0.992 237 Y CA -0.652 57.431 58.100 -0.029 0.000 1.100 237 Y CB 1.223 39.631 38.460 -0.087 0.000 1.192 237 Y HN 0.576 nan 8.280 nan 0.000 0.458 238 L N 5.197 126.540 121.223 0.200 0.000 2.438 238 L HA 0.507 4.821 4.340 -0.044 0.000 0.270 238 L C -1.004 175.811 176.870 -0.091 0.000 0.972 238 L CA -0.781 54.094 54.840 0.059 0.000 0.831 238 L CB 1.572 43.593 42.059 -0.064 0.000 1.273 238 L HN 0.687 nan 8.230 nan 0.000 0.405 239 M N 6.548 125.957 119.600 -0.318 0.000 2.217 239 M HA 0.415 4.868 4.480 -0.044 0.000 0.354 239 M C -0.930 175.119 176.300 -0.417 0.000 1.225 239 M CA -0.140 54.661 55.300 -0.833 0.000 1.137 239 M CB 0.483 32.596 32.600 -0.811 0.000 1.576 239 M HN 0.726 nan 8.290 nan 0.000 0.461 240 I N 1.306 121.646 120.570 -0.384 0.000 2.689 240 I HA 0.703 4.847 4.170 -0.044 0.000 0.299 240 I C -0.822 175.257 176.117 -0.063 0.000 1.059 240 I CA -0.569 60.633 61.300 -0.163 0.000 1.055 240 I CB 2.481 40.421 38.000 -0.101 0.000 1.243 240 I HN 0.568 nan 8.210 nan 0.000 0.425 241 T N 1.938 116.500 114.554 0.014 0.000 2.883 241 T HA 0.497 4.821 4.350 -0.044 0.000 0.296 241 T C -1.867 172.825 174.700 -0.013 0.000 1.117 241 T CA -0.239 61.893 62.100 0.053 0.000 1.006 241 T CB 1.761 70.615 68.868 -0.022 0.000 1.191 241 T HN 0.838 nan 8.240 nan 0.000 0.508 242 D N -0.180 120.149 120.400 -0.118 0.000 2.937 242 D HA 0.623 5.237 4.640 -0.044 0.000 0.215 242 D C -0.467 175.698 176.300 -0.225 0.000 1.274 242 D CA 0.517 54.322 54.000 -0.324 0.000 0.869 242 D CB 1.786 41.973 40.800 -1.022 0.000 1.675 242 D HN 1.049 nan 8.370 nan 0.000 0.538 243 G N 0.683 109.391 108.800 -0.153 0.000 2.361 243 G HA2 0.315 4.248 3.960 -0.044 0.000 0.305 243 G HA3 0.315 4.248 3.960 -0.044 0.000 0.305 243 G C -0.997 173.869 174.900 -0.057 0.000 1.367 243 G CA -0.295 44.745 45.100 -0.099 0.000 0.951 243 G HN 0.413 nan 8.290 nan 0.000 0.615 244 S N -0.637 115.053 115.700 -0.017 0.000 2.576 244 S HA 0.519 4.962 4.470 -0.044 0.000 0.276 244 S C 1.796 176.437 174.600 0.069 0.000 1.339 244 S CA 0.925 59.135 58.200 0.016 0.000 1.039 244 S CB 1.007 64.223 63.200 0.026 0.000 0.902 244 S HN 2.048 nan 8.310 nan 0.000 0.516 245 A N 3.270 126.129 122.820 0.066 0.000 2.121 245 A HA 0.090 4.383 4.320 -0.044 0.000 0.218 245 A C 1.550 179.168 177.584 0.057 0.000 1.154 245 A CA 1.307 53.408 52.037 0.106 0.000 0.679 245 A CB -0.253 18.773 19.000 0.042 0.000 0.795 245 A HN 0.764 nan 8.150 nan 0.000 0.458 246 S N -1.556 114.147 115.700 0.004 0.000 2.846 246 S HA 0.517 4.961 4.470 -0.044 0.000 0.249 246 S C 0.554 175.084 174.600 -0.116 0.000 1.028 246 S CA 0.027 58.168 58.200 -0.099 0.000 1.043 246 S CB 0.630 63.785 63.200 -0.075 0.000 0.990 246 S HN 0.830 nan 8.310 nan 0.000 0.564 247 G N 1.083 109.884 108.800 0.001 0.000 2.793 247 G HA2 0.497 4.431 3.960 -0.044 0.000 0.248 247 G HA3 0.497 4.431 3.960 -0.044 0.000 0.248 247 G C -1.312 173.751 174.900 0.272 0.000 1.198 247 G CA -0.758 44.401 45.100 0.097 0.000 0.865 247 G HN 0.130 nan 8.290 nan 0.000 0.534 248 I N 1.831 122.539 120.570 0.231 0.000 2.598 248 I HA 0.278 4.421 4.170 -0.044 0.000 0.284 248 I C 0.092 176.213 176.117 0.006 0.000 1.140 248 I CA 0.470 61.879 61.300 0.181 0.000 1.420 248 I CB 0.566 38.639 38.000 0.121 0.000 1.387 248 I HN 0.132 nan 8.210 nan 0.000 0.553 249 S N 5.452 121.039 115.700 -0.187 0.000 2.112 249 S HA 0.133 4.577 4.470 -0.044 0.000 0.151 249 S C 0.153 174.660 174.600 -0.154 0.000 1.723 249 S CA -0.639 57.370 58.200 -0.318 0.000 1.263 249 S CB 0.061 62.785 63.200 -0.793 0.000 1.194 249 S HN 0.595 nan 8.310 nan 0.000 0.419 250 E N 2.226 122.439 120.200 0.020 0.000 2.406 250 E HA 0.097 4.421 4.350 -0.044 0.000 0.258 250 E C 0.596 177.297 176.600 0.169 0.000 1.043 250 E CA -0.259 56.203 56.400 0.102 0.000 0.929 250 E CB 0.197 29.983 29.700 0.144 0.000 0.969 250 E HN 0.723 nan 8.360 nan 0.000 0.462 251 C N 3.667 123.026 119.300 0.098 0.000 2.403 251 C HA 0.690 5.124 4.460 -0.044 0.000 0.361 251 C C 0.154 175.170 174.990 0.042 0.000 1.274 251 C CA -0.754 58.305 59.018 0.068 0.000 2.433 251 C CB 0.596 28.302 27.740 -0.056 0.000 2.323 251 C HN 0.869 nan 8.230 nan 0.000 0.614 252 R N -0.320 120.132 120.500 -0.081 0.000 2.808 252 R HA 0.683 4.997 4.340 -0.044 0.000 0.272 252 R C -1.728 174.373 176.300 -0.332 0.000 0.995 252 R CA -0.449 55.566 56.100 -0.141 0.000 0.917 252 R CB 1.703 31.860 30.300 -0.238 0.000 1.217 252 R HN 0.757 nan 8.270 nan 0.000 0.471 253 F N 1.605 121.447 119.950 -0.181 0.000 2.480 253 F HA 0.478 4.979 4.527 -0.044 0.000 0.329 253 F C -0.149 175.500 175.800 -0.253 0.000 1.091 253 F CA -0.676 57.228 58.000 -0.159 0.000 0.972 253 F CB 1.360 40.320 39.000 -0.066 0.000 1.150 253 F HN 0.029 nan 8.300 nan 0.000 0.467 254 L N 3.012 124.179 121.223 -0.094 0.000 2.322 254 L HA 0.480 4.794 4.340 -0.044 0.000 0.279 254 L C -0.305 176.475 176.870 -0.150 0.000 1.036 254 L CA -0.910 53.811 54.840 -0.199 0.000 0.807 254 L CB 1.753 43.638 42.059 -0.289 0.000 1.226 254 L HN 0.527 nan 8.230 nan 0.000 0.433 255 K N 3.976 124.228 120.400 -0.246 0.000 2.293 255 K HA 0.584 4.878 4.320 -0.044 0.000 0.267 255 K C -1.220 175.162 176.600 -0.363 0.000 1.010 255 K CA -0.423 55.582 56.287 -0.471 0.000 0.875 255 K CB 0.964 33.166 32.500 -0.497 0.000 1.106 255 K HN 0.510 nan 8.250 nan 0.000 0.450 256 I N 4.081 124.427 120.570 -0.374 0.000 2.406 256 I HA 0.405 4.549 4.170 -0.044 0.000 0.290 256 I C -0.278 175.649 176.117 -0.316 0.000 0.999 256 I CA -0.872 60.262 61.300 -0.276 0.000 1.124 256 I CB 1.869 39.746 38.000 -0.205 0.000 1.289 256 I HN 0.504 nan 8.210 nan 0.000 0.441 257 R N 5.139 125.460 120.500 -0.299 0.000 2.476 257 R HA 0.314 4.627 4.340 -0.044 0.000 0.305 257 R C -0.414 175.660 176.300 -0.376 0.000 0.965 257 R CA -0.403 55.492 56.100 -0.341 0.000 0.867 257 R CB 1.002 31.119 30.300 -0.304 0.000 1.176 257 R HN 0.677 nan 8.270 nan 0.000 0.447 258 E N 2.549 122.435 120.200 -0.522 0.000 2.294 258 E HA -0.275 4.049 4.350 -0.044 0.000 0.228 258 E C 0.507 176.523 176.600 -0.973 0.000 1.253 258 E CA 1.052 56.833 56.400 -1.031 0.000 0.716 258 E CB -0.997 28.406 29.700 -0.495 0.000 1.184 258 E HN 1.140 nan 8.360 nan 0.000 0.374 259 G N -0.470 107.938 108.800 -0.653 0.000 2.176 259 G HA2 -0.347 3.587 3.960 -0.044 0.000 0.253 259 G HA3 -0.347 3.587 3.960 -0.044 0.000 0.253 259 G C 0.133 174.936 174.900 -0.162 0.000 0.979 259 G CA 0.328 45.252 45.100 -0.292 0.000 0.641 259 G HN 0.270 nan 8.290 nan 0.000 0.530 260 R N -0.455 119.931 120.500 -0.191 0.000 2.670 260 R HA 0.623 4.936 4.340 -0.044 0.000 0.289 260 R C 0.071 176.300 176.300 -0.117 0.000 0.965 260 R CA -0.998 55.035 56.100 -0.113 0.000 0.899 260 R CB 1.567 31.810 30.300 -0.094 0.000 1.173 260 R HN 0.213 nan 8.270 nan 0.000 0.456 261 I N 4.529 125.059 120.570 -0.067 0.000 2.471 261 I HA 0.041 4.185 4.170 -0.044 0.000 0.286 261 I C 1.542 177.619 176.117 -0.067 0.000 1.079 261 I CA 0.392 61.651 61.300 -0.069 0.000 1.398 261 I CB 0.658 38.662 38.000 0.006 0.000 1.403 261 I HN 0.702 nan 8.210 nan 0.000 0.530 262 I N 2.293 122.799 120.570 -0.107 0.000 4.403 262 I HA 0.416 4.560 4.170 -0.044 0.000 0.331 262 I C 0.296 176.365 176.117 -0.079 0.000 1.327 262 I CA -0.120 61.126 61.300 -0.090 0.000 1.175 262 I CB 0.373 38.303 38.000 -0.117 0.000 1.165 262 I HN 0.428 nan 8.210 nan 0.000 0.413 263 K N 1.875 122.213 120.400 -0.103 0.000 2.557 263 K HA 0.392 4.686 4.320 -0.044 0.000 0.257 263 K C -1.413 175.100 176.600 -0.145 0.000 0.933 263 K CA -0.412 55.819 56.287 -0.093 0.000 0.820 263 K CB 2.369 34.817 32.500 -0.086 0.000 1.330 263 K HN 0.100 nan 8.250 nan 0.000 0.432 264 E N 3.735 123.825 120.200 -0.184 0.000 2.174 264 E HA 0.327 4.651 4.350 -0.044 0.000 0.282 264 E C -0.649 175.564 176.600 -0.645 0.000 0.992 264 E CA -0.442 55.708 56.400 -0.417 0.000 0.803 264 E CB 1.415 30.859 29.700 -0.426 0.000 1.090 264 E HN 0.340 nan 8.360 nan 0.000 0.396 265 I N 3.812 124.049 120.570 -0.555 0.000 2.362 265 I HA 0.262 4.406 4.170 -0.044 0.000 0.289 265 I C -0.849 175.005 176.117 -0.437 0.000 0.994 265 I CA -0.759 60.315 61.300 -0.377 0.000 1.158 265 I CB 0.644 38.599 38.000 -0.075 0.000 1.315 265 I HN 0.378 nan 8.210 nan 0.000 0.451 266 F N 6.798 126.779 119.950 0.053 0.000 2.334 266 F HA 0.470 4.971 4.527 -0.043 0.000 0.367 266 F C -2.031 173.807 175.800 0.063 0.000 1.115 266 F CA -2.495 55.528 58.000 0.039 0.000 1.116 266 F CB 0.171 39.175 39.000 0.006 0.000 1.230 266 F HN 0.221 nan 8.300 nan 0.000 0.484 267 P HA 0.273 nan 4.420 nan 0.000 0.272 267 P C -0.130 177.255 177.300 0.141 0.000 1.240 267 P CA -0.345 62.862 63.100 0.177 0.000 0.791 267 P CB 0.798 32.625 31.700 0.213 0.000 0.978 268 T N -2.885 111.729 114.554 0.101 0.000 2.907 268 T HA 0.721 5.045 4.350 -0.044 0.000 0.290 268 T C 0.363 175.071 174.700 0.013 0.000 1.066 268 T CA 0.017 62.151 62.100 0.057 0.000 1.012 268 T CB 1.501 70.399 68.868 0.049 0.000 1.184 268 T HN 0.766 nan 8.240 nan 0.000 0.522 269 G N 1.225 110.009 108.800 -0.027 0.000 2.503 269 G HA2 -0.156 3.778 3.960 -0.044 0.000 0.235 269 G HA3 -0.156 3.778 3.960 -0.044 0.000 0.235 269 G C -0.300 174.554 174.900 -0.076 0.000 1.179 269 G CA -0.252 44.794 45.100 -0.090 0.000 0.944 269 G HN 0.898 nan 8.290 nan 0.000 0.580 270 R N 1.527 121.962 120.500 -0.108 0.000 2.441 270 R HA 0.342 4.656 4.340 -0.044 0.000 0.300 270 R C 1.279 177.576 176.300 -0.006 0.000 1.284 270 R CA 0.812 56.869 56.100 -0.071 0.000 1.069 270 R CB -0.245 29.996 30.300 -0.098 0.000 1.087 270 R HN 1.270 nan 8.270 nan 0.000 0.519 271 V N 1.446 121.366 119.914 0.010 0.000 3.276 271 V HA 0.175 4.269 4.120 -0.044 0.000 0.319 271 V C 1.835 177.967 176.094 0.063 0.000 1.427 271 V CA -0.241 62.090 62.300 0.052 0.000 1.102 271 V CB 0.207 32.065 31.823 0.058 0.000 1.020 271 V HN 0.463 nan 8.190 nan 0.000 0.456 272 K N 1.232 121.660 120.400 0.047 0.000 2.020 272 K HA -0.176 4.118 4.320 -0.044 0.000 0.212 272 K C 0.637 177.366 176.600 0.215 0.000 1.050 272 K CA 2.127 58.451 56.287 0.060 0.000 0.929 272 K CB -0.099 32.357 32.500 -0.073 0.000 0.714 272 K HN 0.787 nan 8.250 nan 0.000 0.443 273 H N -1.289 117.867 119.070 0.144 0.000 3.128 273 H HA 0.235 4.765 4.556 -0.044 0.000 0.336 273 H C -1.908 173.485 175.328 0.108 0.000 1.026 273 H CA -0.679 55.467 56.048 0.163 0.000 1.376 273 H CB 1.833 31.745 29.762 0.251 0.000 1.882 273 H HN 0.028 nan 8.280 nan 0.000 0.479 274 T N 4.737 119.400 114.554 0.183 0.000 3.237 274 T HA 0.282 4.606 4.350 -0.044 0.000 0.319 274 T C -1.246 173.502 174.700 0.080 0.000 1.037 274 T CA -0.975 61.225 62.100 0.167 0.000 1.048 274 T CB 1.511 70.441 68.868 0.103 0.000 1.081 274 T HN 0.723 nan 8.240 nan 0.000 0.455 275 E N 1.224 121.496 120.200 0.118 0.000 2.413 275 E HA 0.565 4.889 4.350 -0.044 0.000 0.277 275 E C -1.064 175.552 176.600 0.027 0.000 0.958 275 E CA -1.176 55.259 56.400 0.058 0.000 0.779 275 E CB 1.374 31.137 29.700 0.106 0.000 1.278 275 E HN 0.532 nan 8.360 nan 0.000 0.456 276 E N -0.228 119.968 120.200 -0.006 0.000 2.297 276 E HA -0.199 4.125 4.350 -0.044 0.000 0.228 276 E C -0.753 175.829 176.600 -0.030 0.000 1.213 276 E CA 0.470 56.848 56.400 -0.037 0.000 0.712 276 E CB -2.026 27.627 29.700 -0.079 0.000 1.202 276 E HN 0.478 nan 8.360 nan 0.000 0.376 277 c N 1.099 119.684 118.600 -0.024 0.000 2.633 277 c HA 0.095 4.638 4.570 -0.044 0.000 0.415 277 c C 1.300 175.421 174.090 0.052 0.000 1.393 277 c CA -0.017 56.325 56.329 0.021 0.000 1.700 277 c CB -0.152 42.383 42.510 0.042 0.000 2.541 277 c HN 0.282 nan 8.230 nan 0.000 0.603 278 T N 3.899 118.522 114.554 0.115 0.000 2.762 278 T HA 0.296 4.620 4.350 -0.044 0.000 0.303 278 T C -0.026 174.819 174.700 0.243 0.000 0.977 278 T CA -0.207 62.002 62.100 0.183 0.000 0.961 278 T CB -0.056 68.967 68.868 0.259 0.000 0.944 278 T HN 0.783 nan 8.240 nan 0.000 0.481 279 c N 3.014 121.700 118.600 0.143 0.000 2.391 279 c HA 0.976 5.520 4.570 -0.044 0.000 0.339 279 c C 1.091 175.188 174.090 0.011 0.000 1.205 279 c CA -0.619 55.772 56.329 0.103 0.000 1.937 279 c CB 0.795 43.344 42.510 0.065 0.000 2.341 279 c HN 1.055 nan 8.230 nan 0.000 0.516 280 G N 0.366 109.167 108.800 0.001 0.000 2.695 280 G HA2 0.675 4.609 3.960 -0.044 0.000 0.290 280 G HA3 0.675 4.609 3.960 -0.044 0.000 0.290 280 G C -1.452 173.396 174.900 -0.086 0.000 1.410 280 G CA -0.484 44.621 45.100 0.009 0.000 0.844 280 G HN 0.466 nan 8.290 nan 0.000 0.478 281 F N 1.402 121.348 119.950 -0.006 0.000 2.471 281 F HA 0.427 4.927 4.527 -0.045 0.000 0.365 281 F C 1.518 176.982 175.800 -0.560 0.000 1.095 281 F CA 0.153 58.038 58.000 -0.192 0.000 1.174 281 F CB 1.735 40.678 39.000 -0.095 0.000 1.105 281 F HN 0.539 nan 8.300 nan 0.000 0.535 282 A N 2.504 124.947 122.820 -0.629 0.000 2.119 282 A HA 0.249 4.543 4.320 -0.044 0.000 0.216 282 A C 0.872 178.344 177.584 -0.187 0.000 1.152 282 A CA 1.138 52.766 52.037 -0.680 0.000 0.708 282 A CB -0.284 18.468 19.000 -0.414 0.000 0.805 282 A HN 0.737 nan 8.150 nan 0.000 0.460 283 S N -3.122 112.548 115.700 -0.051 0.000 2.654 283 S HA 0.167 4.611 4.470 -0.044 0.000 0.267 283 S C -0.020 174.587 174.600 0.012 0.000 1.151 283 S CA -0.182 58.008 58.200 -0.015 0.000 0.873 283 S CB -0.168 63.017 63.200 -0.025 0.000 1.181 283 S HN 0.003 nan 8.310 nan 0.000 0.489 284 N N 0.884 119.564 118.700 -0.034 0.000 2.453 284 N HA 0.047 4.761 4.740 -0.044 0.000 0.183 284 N C 1.620 177.132 175.510 0.004 0.000 1.041 284 N CA 1.515 54.537 53.050 -0.047 0.000 0.900 284 N CB -0.441 38.023 38.487 -0.038 0.000 0.961 284 N HN 0.787 nan 8.380 nan 0.000 0.443 285 K N -0.261 120.142 120.400 0.004 0.000 2.308 285 K HA 0.157 4.450 4.320 -0.044 0.000 0.197 285 K C 0.725 177.308 176.600 -0.028 0.000 1.049 285 K CA 0.614 56.896 56.287 -0.008 0.000 0.991 285 K CB 0.029 32.518 32.500 -0.018 0.000 0.836 285 K HN 0.102 nan 8.250 nan 0.000 0.500 286 T N 0.781 115.327 114.554 -0.014 0.000 2.881 286 T HA 0.555 4.878 4.350 -0.044 0.000 0.291 286 T C -0.676 173.961 174.700 -0.104 0.000 0.990 286 T CA -0.398 61.655 62.100 -0.078 0.000 0.976 286 T CB 1.219 70.041 68.868 -0.076 0.000 0.970 286 T HN 0.273 nan 8.240 nan 0.000 0.438 287 I N 2.947 123.370 120.570 -0.246 0.000 2.396 287 I HA 0.350 4.494 4.170 -0.044 0.000 0.292 287 I C 0.449 176.443 176.117 -0.206 0.000 0.999 287 I CA -0.432 60.662 61.300 -0.344 0.000 1.310 287 I CB 1.109 38.780 38.000 -0.549 0.000 1.404 287 I HN 0.545 nan 8.210 nan 0.000 0.496 288 E N 4.856 125.031 120.200 -0.042 0.000 2.256 288 E HA 0.561 4.884 4.350 -0.044 0.000 0.267 288 E C -1.553 175.088 176.600 0.069 0.000 0.892 288 E CA -0.713 55.689 56.400 0.004 0.000 0.775 288 E CB 2.320 32.196 29.700 0.294 0.000 1.207 288 E HN 0.505 nan 8.360 nan 0.000 0.420 289 c N 1.521 119.965 118.600 -0.260 0.000 2.712 289 c HA 0.809 5.353 4.570 -0.044 0.000 0.308 289 c C -0.295 173.512 174.090 -0.473 0.000 1.201 289 c CA -0.770 55.496 56.329 -0.104 0.000 1.554 289 c CB 1.079 43.623 42.510 0.057 0.000 2.117 289 c HN 0.795 nan 8.230 nan 0.000 0.480 290 A N 1.428 124.103 122.820 -0.243 0.000 2.287 290 A HA 0.799 5.093 4.320 -0.044 0.000 0.317 290 A C -0.315 177.270 177.584 0.002 0.000 1.220 290 A CA -0.206 51.719 52.037 -0.187 0.000 0.835 290 A CB 0.172 19.038 19.000 -0.223 0.000 1.180 290 A HN 1.007 nan 8.150 nan 0.000 0.500 291 c N 0.719 119.335 118.600 0.026 0.000 2.871 291 c HA 0.786 5.330 4.570 -0.044 0.000 0.351 291 c C 0.359 174.474 174.090 0.041 0.000 1.338 291 c CA -0.880 55.473 56.329 0.040 0.000 1.686 291 c CB 1.448 43.992 42.510 0.058 0.000 2.135 291 c HN 0.949 nan 8.230 nan 0.000 0.476 292 R N 1.164 121.689 120.500 0.042 0.000 2.393 292 R HA 0.422 4.736 4.340 -0.044 0.000 0.310 292 R C -1.516 174.830 176.300 0.077 0.000 0.968 292 R CA -0.040 56.079 56.100 0.032 0.000 0.867 292 R CB 0.784 31.088 30.300 0.007 0.000 1.124 292 R HN 0.842 nan 8.270 nan 0.000 0.450 293 D N 2.843 123.243 120.400 -0.000 0.000 2.303 293 D HA 0.098 4.712 4.640 -0.044 0.000 0.236 293 D C -0.275 175.835 176.300 -0.318 0.000 1.068 293 D CA -0.330 53.591 54.000 -0.131 0.000 0.830 293 D CB 1.578 42.355 40.800 -0.038 0.000 1.109 293 D HN 0.599 nan 8.370 nan 0.000 0.496 294 N N 1.447 119.749 118.700 -0.663 0.000 2.280 294 N HA 0.071 4.785 4.740 -0.044 0.000 0.192 294 N C 0.533 175.764 175.510 -0.465 0.000 1.109 294 N CA 0.232 53.032 53.050 -0.416 0.000 0.855 294 N CB 0.577 38.932 38.487 -0.219 0.000 0.974 294 N HN 0.147 nan 8.380 nan 0.000 0.482 295 S N -1.370 113.921 115.700 -0.682 0.000 2.748 295 S HA 0.178 4.621 4.470 -0.044 0.000 0.241 295 S C 0.585 174.828 174.600 -0.595 0.000 1.064 295 S CA 0.108 57.865 58.200 -0.739 0.000 0.892 295 S CB 0.032 62.462 63.200 -1.283 0.000 0.810 295 S HN 0.282 nan 8.310 nan 0.000 0.555 296 Y N 1.165 121.372 120.300 -0.156 0.000 2.581 296 Y HA 0.452 4.975 4.550 -0.044 0.000 0.271 296 Y C 1.110 176.945 175.900 -0.108 0.000 1.100 296 Y CA 0.105 58.145 58.100 -0.100 0.000 1.281 296 Y CB 0.299 38.721 38.460 -0.063 0.000 1.237 296 Y HN 0.176 nan 8.280 nan 0.000 0.514 297 T N -1.221 113.340 114.554 0.012 0.000 2.868 297 T HA 0.669 4.993 4.350 -0.044 0.000 0.306 297 T C 0.089 174.725 174.700 -0.106 0.000 1.224 297 T CA -0.098 61.964 62.100 -0.063 0.000 1.012 297 T CB 1.582 70.414 68.868 -0.059 0.000 1.221 297 T HN 0.010 nan 8.240 nan 0.000 0.499 298 A N 2.067 124.790 122.820 -0.162 0.000 2.308 298 A HA 0.381 4.675 4.320 -0.044 0.000 0.217 298 A C 0.664 178.164 177.584 -0.140 0.000 1.216 298 A CA 0.069 52.020 52.037 -0.144 0.000 0.864 298 A CB -0.181 18.732 19.000 -0.145 0.000 0.902 298 A HN 0.682 nan 8.150 nan 0.000 0.499 299 K N 1.371 121.662 120.400 -0.182 0.000 2.350 299 K HA 0.246 4.540 4.320 -0.044 0.000 0.279 299 K C -0.221 176.366 176.600 -0.021 0.000 1.027 299 K CA -0.206 56.030 56.287 -0.085 0.000 0.969 299 K CB 0.676 33.121 32.500 -0.092 0.000 0.954 299 K HN 0.309 nan 8.250 nan 0.000 0.474 300 R N 3.467 123.974 120.500 0.011 0.000 2.442 300 R HA 0.092 4.405 4.340 -0.044 0.000 0.291 300 R C -2.309 174.054 176.300 0.105 0.000 1.069 300 R CA -1.788 54.340 56.100 0.046 0.000 1.022 300 R CB 0.044 30.369 30.300 0.042 0.000 0.976 300 R HN 0.336 nan 8.270 nan 0.000 0.443 301 P HA -0.056 nan 4.420 nan 0.000 0.267 301 P C -1.007 176.435 177.300 0.237 0.000 1.205 301 P CA 0.399 63.596 63.100 0.162 0.000 0.765 301 P CB 0.245 32.025 31.700 0.134 0.000 0.828 302 F N 4.849 124.922 119.950 0.204 0.000 2.382 302 F HA 0.333 4.834 4.527 -0.043 0.000 0.361 302 F C -0.653 175.399 175.800 0.420 0.000 1.109 302 F CA -0.824 57.325 58.000 0.249 0.000 1.031 302 F CB 0.924 40.072 39.000 0.246 0.000 1.234 302 F HN -0.032 nan 8.300 nan 0.000 0.445 303 V N 6.054 125.966 119.914 -0.003 0.000 2.498 303 V HA 0.310 4.404 4.120 -0.044 0.000 0.279 303 V C -0.317 175.780 176.094 0.004 0.000 1.048 303 V CA -0.692 61.691 62.300 0.138 0.000 0.967 303 V CB 1.239 33.154 31.823 0.152 0.000 0.988 303 V HN 0.578 nan 8.190 nan 0.000 0.473 304 K N 5.130 125.640 120.400 0.185 0.000 2.425 304 K HA 0.557 4.851 4.320 -0.044 0.000 0.259 304 K C -1.088 175.481 176.600 -0.052 0.000 0.978 304 K CA -0.459 55.831 56.287 0.005 0.000 0.883 304 K CB 1.965 34.415 32.500 -0.083 0.000 1.110 304 K HN 0.543 nan 8.250 nan 0.000 0.436 305 L N 3.519 124.617 121.223 -0.208 0.000 2.287 305 L HA 0.301 4.615 4.340 -0.044 0.000 0.287 305 L C -0.518 176.193 176.870 -0.266 0.000 1.022 305 L CA -0.685 53.963 54.840 -0.320 0.000 0.814 305 L CB 0.927 42.613 42.059 -0.621 0.000 1.217 305 L HN 0.586 nan 8.230 nan 0.000 0.420 306 N N 3.878 122.468 118.700 -0.184 0.000 2.401 306 N HA 0.033 4.746 4.740 -0.044 0.000 0.255 306 N C 0.706 176.095 175.510 -0.202 0.000 1.110 306 N CA -0.185 52.777 53.050 -0.147 0.000 0.949 306 N CB 1.761 40.208 38.487 -0.068 0.000 1.110 306 N HN 0.570 nan 8.380 nan 0.000 0.490 307 V N 1.123 120.894 119.914 -0.240 0.000 3.573 307 V HA 0.111 4.205 4.120 -0.044 0.000 0.270 307 V C 1.247 177.312 176.094 -0.048 0.000 1.221 307 V CA 0.990 63.121 62.300 -0.282 0.000 1.163 307 V CB -0.467 31.143 31.823 -0.355 0.000 0.847 307 V HN 0.540 nan 8.190 nan 0.000 0.468 308 E N 1.478 121.658 120.200 -0.033 0.000 2.201 308 E HA -0.009 4.315 4.350 -0.044 0.000 0.193 308 E C 2.091 178.696 176.600 0.009 0.000 0.957 308 E CA 1.199 57.602 56.400 0.005 0.000 0.858 308 E CB 0.191 29.893 29.700 0.002 0.000 0.816 308 E HN 0.821 nan 8.360 nan 0.000 0.475 309 T N -1.966 112.586 114.554 -0.004 0.000 3.069 309 T HA 0.048 4.372 4.350 -0.044 0.000 0.252 309 T C -0.024 174.682 174.700 0.009 0.000 1.053 309 T CA -0.172 61.932 62.100 0.007 0.000 0.964 309 T CB 0.154 69.026 68.868 0.007 0.000 1.005 309 T HN -0.140 nan 8.240 nan 0.000 0.532 310 D N 2.425 122.825 120.400 -0.000 0.000 2.697 310 D HA -0.118 4.496 4.640 -0.044 0.000 0.238 310 D C -0.115 176.178 176.300 -0.012 0.000 1.152 310 D CA 1.528 55.535 54.000 0.013 0.000 0.666 310 D CB -1.740 39.100 40.800 0.068 0.000 1.037 310 D HN 0.810 nan 8.370 nan 0.000 0.423 311 T N -2.813 111.718 114.554 -0.039 0.000 2.863 311 T HA 0.805 5.129 4.350 -0.044 0.000 0.285 311 T C -0.276 174.399 174.700 -0.041 0.000 1.009 311 T CA -0.526 61.567 62.100 -0.012 0.000 0.989 311 T CB 2.763 71.640 68.868 0.014 0.000 1.004 311 T HN 0.339 nan 8.240 nan 0.000 0.455 312 A N 2.009 124.827 122.820 -0.003 0.000 2.393 312 A HA 0.798 5.092 4.320 -0.044 0.000 0.306 312 A C -0.603 177.038 177.584 0.095 0.000 1.050 312 A CA -0.797 51.236 52.037 -0.006 0.000 0.724 312 A CB 1.582 20.550 19.000 -0.052 0.000 1.248 312 A HN 0.944 nan 8.150 nan 0.000 0.424 313 E N 1.535 121.837 120.200 0.170 0.000 2.288 313 E HA 0.749 5.072 4.350 -0.044 0.000 0.268 313 E C -1.571 175.214 176.600 0.308 0.000 0.885 313 E CA -0.574 55.957 56.400 0.219 0.000 0.767 313 E CB 1.643 31.539 29.700 0.327 0.000 1.220 313 E HN 0.619 nan 8.360 nan 0.000 0.427 314 I N 3.400 124.039 120.570 0.114 0.000 2.569 314 I HA 0.515 4.659 4.170 -0.044 0.000 0.290 314 I C -0.548 175.453 176.117 -0.194 0.000 1.088 314 I CA -0.831 60.547 61.300 0.129 0.000 1.047 314 I CB 1.710 39.790 38.000 0.133 0.000 1.237 314 I HN 0.363 nan 8.210 nan 0.000 0.421 315 R N 5.487 125.839 120.500 -0.247 0.000 2.707 315 R HA 0.593 4.906 4.340 -0.044 0.000 0.272 315 R C -1.180 175.095 176.300 -0.042 0.000 1.011 315 R CA -1.123 54.714 56.100 -0.439 0.000 0.893 315 R CB 2.152 31.767 30.300 -1.142 0.000 1.233 315 R HN 0.472 nan 8.270 nan 0.000 0.464 316 L N 2.017 123.219 121.223 -0.035 0.000 2.506 316 L HA 0.140 4.454 4.340 -0.044 0.000 0.281 316 L C 0.850 177.798 176.870 0.129 0.000 1.228 316 L CA 0.380 55.254 54.840 0.057 0.000 0.850 316 L CB 0.097 42.153 42.059 -0.005 0.000 1.110 316 L HN 0.382 nan 8.230 nan 0.000 0.496 317 M N 2.197 121.879 119.600 0.138 0.000 2.246 317 M HA -0.038 4.416 4.480 -0.044 0.000 0.350 317 M C 0.951 177.269 176.300 0.029 0.000 1.406 317 M CA 0.037 55.373 55.300 0.059 0.000 1.089 317 M CB 0.728 33.316 32.600 -0.021 0.000 1.782 317 M HN 0.784 nan 8.290 nan 0.000 0.457 318 c N 2.770 121.379 118.600 0.015 0.000 2.514 318 c HA 0.008 4.552 4.570 -0.044 0.000 0.271 318 c C 1.602 175.702 174.090 0.017 0.000 1.399 318 c CA 0.342 56.685 56.329 0.024 0.000 1.765 318 c CB -0.542 41.980 42.510 0.020 0.000 1.893 318 c HN 0.888 nan 8.230 nan 0.000 0.531 319 T N 1.119 115.644 114.554 -0.048 0.000 2.939 319 T HA -0.036 4.288 4.350 -0.044 0.000 0.319 319 T C 1.205 175.838 174.700 -0.111 0.000 1.082 319 T CA 0.842 62.878 62.100 -0.108 0.000 1.133 319 T CB 0.501 69.241 68.868 -0.213 0.000 1.019 319 T HN 0.782 nan 8.240 nan 0.000 0.548 320 E N 1.712 121.766 120.200 -0.243 0.000 2.347 320 E HA -0.010 4.314 4.350 -0.044 0.000 0.196 320 E C 0.480 176.494 176.600 -0.977 0.000 1.008 320 E CA 0.482 56.566 56.400 -0.528 0.000 0.852 320 E CB -0.066 29.447 29.700 -0.312 0.000 0.783 320 E HN 0.471 nan 8.360 nan 0.000 0.505 321 T N 2.429 116.625 114.554 -0.597 0.000 3.688 321 T HA 0.098 4.422 4.350 -0.044 0.000 0.307 321 T C -0.960 173.455 174.700 -0.475 0.000 1.382 321 T CA -0.448 61.317 62.100 -0.558 0.000 1.136 321 T CB -0.637 67.956 68.868 -0.459 0.000 1.207 321 T HN 0.083 nan 8.240 nan 0.000 0.854 322 Y N 1.441 121.611 120.300 -0.217 0.000 2.526 322 Y HA 0.139 4.663 4.550 -0.044 0.000 0.330 322 Y C 1.196 176.965 175.900 -0.218 0.000 1.156 322 Y CA -1.236 56.750 58.100 -0.189 0.000 1.419 322 Y CB 0.129 38.513 38.460 -0.126 0.000 1.250 322 Y HN 0.439 nan 8.280 nan 0.000 0.540 323 L N 1.113 122.309 121.223 -0.044 0.000 2.664 323 L HA 0.166 4.480 4.340 -0.044 0.000 0.233 323 L C 0.461 177.310 176.870 -0.034 0.000 1.113 323 L CA 0.041 54.816 54.840 -0.108 0.000 0.896 323 L CB 0.139 42.109 42.059 -0.147 0.000 1.163 323 L HN 0.547 nan 8.230 nan 0.000 0.497 324 D N 0.045 120.437 120.400 -0.013 0.000 2.383 324 D HA 0.274 4.888 4.640 -0.044 0.000 0.248 324 D C -0.388 175.902 176.300 -0.015 0.000 1.170 324 D CA 0.347 54.338 54.000 -0.016 0.000 0.977 324 D CB 1.361 42.142 40.800 -0.031 0.000 1.120 324 D HN -0.197 nan 8.370 nan 0.000 0.481 325 T N 2.149 116.688 114.554 -0.025 0.000 2.937 325 T HA 0.447 4.770 4.350 -0.044 0.000 0.297 325 T C -2.506 172.162 174.700 -0.053 0.000 0.991 325 T CA -1.072 61.007 62.100 -0.035 0.000 0.990 325 T CB 2.032 70.877 68.868 -0.039 0.000 0.991 325 T HN 0.169 nan 8.240 nan 0.000 0.440 326 P HA 0.499 nan 4.420 nan 0.000 0.274 326 P C -0.496 176.783 177.300 -0.035 0.000 1.260 326 P CA -0.672 62.400 63.100 -0.045 0.000 0.793 326 P CB 0.600 32.270 31.700 -0.050 0.000 1.048 327 R N -1.348 119.143 120.500 -0.015 0.000 2.716 327 R HA 0.644 4.958 4.340 -0.044 0.000 0.271 327 R C -3.048 173.269 176.300 0.029 0.000 1.028 327 R CA -1.896 54.208 56.100 0.007 0.000 0.883 327 R CB 0.459 30.797 30.300 0.064 0.000 1.250 327 R HN 0.160 nan 8.270 nan 0.000 0.465 328 P HA 0.213 nan 4.420 nan 0.000 0.317 328 P C -0.930 176.447 177.300 0.127 0.000 1.307 328 P CA -0.398 62.743 63.100 0.069 0.000 0.749 328 P CB 0.238 31.964 31.700 0.044 0.000 1.377 329 D N 0.034 120.492 120.400 0.096 0.000 2.399 329 D HA 0.079 4.693 4.640 -0.044 0.000 0.241 329 D C -0.060 176.285 176.300 0.075 0.000 1.133 329 D CA 0.384 54.422 54.000 0.062 0.000 0.890 329 D CB -0.190 40.628 40.800 0.029 0.000 1.201 329 D HN 0.207 nan 8.370 nan 0.000 0.432 330 D N 0.141 120.483 120.400 -0.096 0.000 2.472 330 D HA 0.260 4.873 4.640 -0.044 0.000 0.237 330 D C 1.612 177.771 176.300 -0.235 0.000 1.141 330 D CA 0.676 54.451 54.000 -0.376 0.000 0.875 330 D CB 0.650 41.253 40.800 -0.329 0.000 1.192 330 D HN 0.601 nan 8.370 nan 0.000 0.450 331 G N 1.427 110.022 108.800 -0.341 0.000 2.196 331 G HA2 -0.372 3.562 3.960 -0.044 0.000 0.268 331 G HA3 -0.372 3.562 3.960 -0.044 0.000 0.268 331 G C 1.039 175.995 174.900 0.093 0.000 0.975 331 G CA 1.063 46.124 45.100 -0.064 0.000 0.648 331 G HN 0.612 nan 8.290 nan 0.000 0.538 332 S N -0.806 115.006 115.700 0.185 0.000 2.548 332 S HA 0.415 4.859 4.470 -0.044 0.000 0.215 332 S C 1.000 175.665 174.600 0.108 0.000 0.976 332 S CA 0.058 58.331 58.200 0.122 0.000 0.908 332 S CB 0.156 63.414 63.200 0.097 0.000 0.781 332 S HN 0.495 nan 8.310 nan 0.000 0.519 333 I N 4.326 124.992 120.570 0.160 0.000 2.347 333 I HA 0.138 4.281 4.170 -0.044 0.000 0.294 333 I C 0.738 176.878 176.117 0.039 0.000 1.090 333 I CA -0.317 60.993 61.300 0.018 0.000 1.314 333 I CB 0.498 38.394 38.000 -0.173 0.000 1.423 333 I HN 0.269 nan 8.210 nan 0.000 0.503 334 T N 2.722 117.283 114.554 0.011 0.000 2.882 334 T HA 0.723 5.047 4.350 -0.044 0.000 0.287 334 T C 0.448 175.146 174.700 -0.003 0.000 1.014 334 T CA 0.054 62.160 62.100 0.009 0.000 1.049 334 T CB 1.826 70.696 68.868 0.003 0.000 1.001 334 T HN 1.022 nan 8.240 nan 0.000 0.525 335 G N 1.922 110.721 108.800 -0.002 0.000 2.483 335 G HA2 0.165 4.098 3.960 -0.044 0.000 0.521 335 G HA3 0.165 4.098 3.960 -0.044 0.000 0.521 335 G C -2.724 172.172 174.900 -0.006 0.000 1.278 335 G CA -0.504 44.591 45.100 -0.009 0.000 0.965 335 G HN 0.891 nan 8.290 nan 0.000 0.504 336 P HA 0.403 nan 4.420 nan 0.000 0.307 336 P C 1.312 178.605 177.300 -0.012 0.000 1.306 336 P CA 0.161 63.254 63.100 -0.011 0.000 0.742 336 P CB 0.097 31.787 31.700 -0.017 0.000 1.349 337 c N -0.502 118.092 118.600 -0.011 0.000 2.419 337 c HA -0.060 4.484 4.570 -0.044 0.000 0.283 337 c C 2.149 176.220 174.090 -0.030 0.000 1.373 337 c CA 0.813 57.138 56.329 -0.008 0.000 1.781 337 c CB -1.434 41.077 42.510 0.001 0.000 1.886 337 c HN 0.617 nan 8.230 nan 0.000 0.520 338 E N 0.684 120.856 120.200 -0.046 0.000 2.478 338 E HA 0.045 4.369 4.350 -0.044 0.000 0.194 338 E C 0.486 177.048 176.600 -0.064 0.000 1.045 338 E CA 0.187 56.548 56.400 -0.065 0.000 0.868 338 E CB -0.301 29.352 29.700 -0.079 0.000 0.885 338 E HN 0.405 nan 8.360 nan 0.000 0.505 339 S N 2.591 118.257 115.700 -0.056 0.000 2.546 339 S HA 0.028 4.472 4.470 -0.044 0.000 0.290 339 S C 0.961 175.511 174.600 -0.085 0.000 1.290 339 S CA -0.424 57.739 58.200 -0.063 0.000 1.069 339 S CB 0.618 63.786 63.200 -0.053 0.000 0.846 339 S HN 0.197 nan 8.310 nan 0.000 0.495 340 N N 2.944 121.598 118.700 -0.078 0.000 2.004 340 N HA -0.080 4.633 4.740 -0.044 0.000 0.196 340 N C 1.749 177.177 175.510 -0.136 0.000 1.064 340 N CA 1.797 54.799 53.050 -0.080 0.000 0.855 340 N CB -0.645 37.822 38.487 -0.033 0.000 1.056 340 N HN 0.693 nan 8.380 nan 0.000 0.423 341 G N -0.429 108.292 108.800 -0.132 0.000 2.621 341 G HA2 0.076 4.010 3.960 -0.044 0.000 0.209 341 G HA3 0.076 4.010 3.960 -0.044 0.000 0.209 341 G C -0.111 174.747 174.900 -0.070 0.000 1.379 341 G CA -0.059 44.995 45.100 -0.076 0.000 0.766 341 G HN 0.139 nan 8.290 nan 0.000 0.599 342 D N 0.153 120.501 120.400 -0.087 0.000 2.277 342 D HA 0.414 5.028 4.640 -0.044 0.000 0.250 342 D C 0.083 176.334 176.300 -0.081 0.000 1.032 342 D CA -0.280 53.680 54.000 -0.068 0.000 0.947 342 D CB 1.571 42.343 40.800 -0.047 0.000 1.159 342 D HN 0.206 nan 8.370 nan 0.000 0.460 343 K N -0.111 120.252 120.400 -0.062 0.000 3.209 343 K HA -0.186 4.108 4.320 -0.044 0.000 0.289 343 K C 1.157 177.708 176.600 -0.081 0.000 1.191 343 K CA 0.610 56.859 56.287 -0.064 0.000 0.851 343 K CB -1.247 31.221 32.500 -0.052 0.000 1.242 343 K HN 0.613 nan 8.250 nan 0.000 0.480 344 G N 0.733 109.481 108.800 -0.087 0.000 2.511 344 G HA2 -0.113 3.820 3.960 -0.044 0.000 0.217 344 G HA3 -0.113 3.820 3.960 -0.044 0.000 0.217 344 G C 0.445 175.266 174.900 -0.132 0.000 1.133 344 G CA 0.566 45.606 45.100 -0.101 0.000 0.792 344 G HN 0.464 nan 8.290 nan 0.000 0.539 345 S N -0.289 115.331 115.700 -0.133 0.000 2.592 345 S HA 0.574 5.018 4.470 -0.044 0.000 0.271 345 S C 0.587 175.111 174.600 -0.126 0.000 1.326 345 S CA 0.269 58.372 58.200 -0.161 0.000 1.024 345 S CB 1.287 64.401 63.200 -0.144 0.000 0.921 345 S HN 1.728 nan 8.310 nan 0.000 0.527 346 G N 0.550 109.274 108.800 -0.127 0.000 2.829 346 G HA2 0.432 4.366 3.960 -0.044 0.000 0.628 346 G HA3 0.432 4.366 3.960 -0.044 0.000 0.628 346 G C -0.044 174.802 174.900 -0.090 0.000 1.412 346 G CA -0.296 44.749 45.100 -0.092 0.000 0.864 346 G HN 2.193 nan 8.290 nan 0.000 0.544 347 G N -1.465 107.302 108.800 -0.055 0.000 2.427 347 G HA2 0.725 4.659 3.960 -0.044 0.000 0.306 347 G HA3 0.725 4.659 3.960 -0.044 0.000 0.306 347 G C -1.448 173.455 174.900 0.005 0.000 1.280 347 G CA 0.167 45.243 45.100 -0.039 0.000 0.837 347 G HN 1.864 nan 8.290 nan 0.000 0.482 348 I N -0.296 120.278 120.570 0.007 0.000 2.785 348 I HA 0.407 4.550 4.170 -0.044 0.000 0.293 348 I C -0.686 175.366 176.117 -0.109 0.000 1.446 348 I CA -0.836 60.486 61.300 0.037 0.000 1.028 348 I CB 2.232 40.271 38.000 0.065 0.000 1.349 348 I HN 0.595 nan 8.210 nan 0.000 0.438 349 K N 3.950 124.088 120.400 -0.437 0.000 2.350 349 K HA 0.511 4.805 4.320 -0.044 0.000 0.279 349 K C -0.323 176.199 176.600 -0.130 0.000 1.027 349 K CA 0.033 56.041 56.287 -0.464 0.000 0.969 349 K CB 0.949 32.836 32.500 -1.023 0.000 0.954 349 K HN 0.747 nan 8.250 nan 0.000 0.474 350 G N 1.967 110.767 108.800 0.001 0.000 2.566 350 G HA2 0.480 4.413 3.960 -0.044 0.000 0.311 350 G HA3 0.480 4.413 3.960 -0.044 0.000 0.311 350 G C -0.384 174.631 174.900 0.191 0.000 1.322 350 G CA -0.868 44.294 45.100 0.104 0.000 0.969 350 G HN 0.748 nan 8.290 nan 0.000 0.490 351 G N -0.402 108.524 108.800 0.209 0.000 2.491 351 G HA2 0.479 4.413 3.960 -0.044 0.000 0.238 351 G HA3 0.479 4.413 3.960 -0.044 0.000 0.238 351 G C -0.985 174.124 174.900 0.348 0.000 1.277 351 G CA 0.088 45.328 45.100 0.233 0.000 0.851 351 G HN 1.064 nan 8.290 nan 0.000 0.573 352 F N 1.606 121.596 119.950 0.067 0.000 2.655 352 F HA 0.489 4.990 4.527 -0.043 0.000 0.324 352 F C -1.465 174.277 175.800 -0.096 0.000 1.081 352 F CA -1.087 56.872 58.000 -0.068 0.000 1.088 352 F CB 0.838 39.820 39.000 -0.030 0.000 1.327 352 F HN 0.663 nan 8.300 nan 0.000 0.522 353 V N 5.438 124.954 119.914 -0.663 0.000 3.120 353 V HA 0.548 4.642 4.120 -0.044 0.000 0.303 353 V C -1.572 174.165 176.094 -0.594 0.000 1.238 353 V CA -0.560 61.375 62.300 -0.610 0.000 1.008 353 V CB 2.579 34.316 31.823 -0.144 0.000 1.064 353 V HN 0.880 nan 8.190 nan 0.000 0.434 354 H N 2.918 121.830 119.070 -0.264 0.000 2.463 354 H HA 0.561 5.091 4.556 -0.044 0.000 0.332 354 H C -0.417 174.962 175.328 0.085 0.000 1.127 354 H CA -0.235 55.760 56.048 -0.088 0.000 1.238 354 H CB 1.571 31.278 29.762 -0.091 0.000 1.478 354 H HN 0.607 nan 8.280 nan 0.000 0.499 355 Q N 3.197 123.182 119.800 0.309 0.000 2.425 355 Q HA 0.289 4.602 4.340 -0.044 0.000 0.254 355 Q C -0.851 175.288 176.000 0.232 0.000 1.032 355 Q CA -0.836 55.147 55.803 0.300 0.000 0.798 355 Q CB 0.504 29.538 28.738 0.494 0.000 1.210 355 Q HN 0.606 nan 8.270 nan 0.000 0.491 356 R N 3.757 124.357 120.500 0.167 0.000 2.196 356 R HA 0.377 4.691 4.340 -0.044 0.000 0.340 356 R C -0.452 175.914 176.300 0.110 0.000 1.043 356 R CA 0.111 56.283 56.100 0.120 0.000 0.883 356 R CB 0.840 31.185 30.300 0.074 0.000 1.078 356 R HN 0.508 nan 8.270 nan 0.000 0.462 357 M N 0.929 120.600 119.600 0.118 0.000 2.654 357 M HA 0.337 4.791 4.480 -0.044 0.000 0.310 357 M C 1.294 177.632 176.300 0.064 0.000 1.211 357 M CA -0.367 54.991 55.300 0.097 0.000 0.947 357 M CB 1.758 34.431 32.600 0.121 0.000 1.647 357 M HN 0.684 nan 8.290 nan 0.000 0.481 358 A N 0.371 123.219 122.820 0.046 0.000 1.882 358 A HA -0.171 4.123 4.320 -0.044 0.000 0.220 358 A C 1.600 179.201 177.584 0.028 0.000 1.253 358 A CA 2.495 54.549 52.037 0.029 0.000 0.664 358 A CB -0.723 18.290 19.000 0.021 0.000 0.838 358 A HN 0.731 nan 8.150 nan 0.000 0.460 359 S N -1.146 114.573 115.700 0.032 0.000 2.711 359 S HA 0.363 4.807 4.470 -0.044 0.000 0.247 359 S C -0.145 174.481 174.600 0.044 0.000 1.079 359 S CA -0.339 57.879 58.200 0.030 0.000 1.050 359 S CB 0.035 63.247 63.200 0.019 0.000 0.885 359 S HN 0.550 nan 8.310 nan 0.000 0.498 360 K N 1.336 121.777 120.400 0.068 0.000 2.543 360 K HA 0.482 4.776 4.320 -0.044 0.000 0.255 360 K C -2.042 174.645 176.600 0.145 0.000 0.934 360 K CA -0.552 55.797 56.287 0.104 0.000 0.810 360 K CB 1.830 34.395 32.500 0.108 0.000 1.315 360 K HN 0.218 nan 8.250 nan 0.000 0.433 361 I N 2.493 123.155 120.570 0.152 0.000 2.389 361 I HA 0.473 4.617 4.170 -0.044 0.000 0.288 361 I C -0.210 175.981 176.117 0.123 0.000 0.999 361 I CA -0.280 61.111 61.300 0.151 0.000 1.129 361 I CB 1.544 39.611 38.000 0.113 0.000 1.288 361 I HN 0.705 nan 8.210 nan 0.000 0.444 362 G N 6.569 115.406 108.800 0.062 0.000 2.367 362 G HA2 0.540 4.474 3.960 -0.044 0.000 0.314 362 G HA3 0.540 4.474 3.960 -0.044 0.000 0.314 362 G C -0.787 173.951 174.900 -0.270 0.000 1.130 362 G CA -0.659 44.186 45.100 -0.425 0.000 0.864 362 G HN 0.617 nan 8.290 nan 0.000 0.486 363 R N 1.050 121.286 120.500 -0.441 0.000 2.337 363 R HA 0.258 4.572 4.340 -0.044 0.000 0.319 363 R C -1.360 174.602 176.300 -0.564 0.000 0.954 363 R CA -0.522 55.403 56.100 -0.292 0.000 0.840 363 R CB 1.669 31.949 30.300 -0.033 0.000 1.164 363 R HN 0.561 nan 8.270 nan 0.000 0.472 364 W N 3.318 124.341 121.300 -0.462 0.000 2.433 364 W HA 0.389 5.024 4.660 -0.042 0.000 0.315 364 W C -0.327 175.957 176.519 -0.392 0.000 1.087 364 W CA -0.159 56.944 57.345 -0.404 0.000 1.205 364 W CB 0.757 29.909 29.460 -0.513 0.000 1.288 364 W HN 0.446 nan 8.180 nan 0.000 0.504 365 Y N 0.928 121.367 120.300 0.232 0.000 2.605 365 Y HA 0.633 5.157 4.550 -0.043 0.000 0.343 365 Y C 0.322 176.345 175.900 0.205 0.000 1.036 365 Y CA -1.347 56.888 58.100 0.225 0.000 1.065 365 Y CB 2.074 40.611 38.460 0.129 0.000 1.288 365 Y HN 0.314 nan 8.280 nan 0.000 0.481 366 S N 1.275 117.185 115.700 0.351 0.000 2.599 366 S HA 0.934 5.378 4.470 -0.044 0.000 0.294 366 S C -1.129 173.602 174.600 0.217 0.000 1.094 366 S CA -1.022 57.343 58.200 0.277 0.000 0.931 366 S CB 2.694 65.993 63.200 0.164 0.000 1.093 366 S HN 0.874 nan 8.310 nan 0.000 0.488 367 R N -0.381 120.250 120.500 0.218 0.000 2.629 367 R HA 0.540 4.853 4.340 -0.044 0.000 0.266 367 R C -0.729 175.651 176.300 0.133 0.000 1.051 367 R CA -0.642 55.529 56.100 0.117 0.000 0.895 367 R CB 0.592 30.885 30.300 -0.012 0.000 1.246 367 R HN 0.800 nan 8.270 nan 0.000 0.459 368 T N 0.429 115.034 114.554 0.085 0.000 2.934 368 T HA -0.019 4.305 4.350 -0.044 0.000 0.321 368 T C 1.071 175.818 174.700 0.078 0.000 1.080 368 T CA -0.252 61.891 62.100 0.072 0.000 1.132 368 T CB 0.394 69.282 68.868 0.033 0.000 1.039 368 T HN 0.617 nan 8.240 nan 0.000 0.543 369 M N 1.672 121.313 119.600 0.070 0.000 2.200 369 M HA 0.152 4.606 4.480 -0.044 0.000 0.265 369 M C 1.468 177.797 176.300 0.047 0.000 1.066 369 M CA 0.871 56.211 55.300 0.067 0.000 1.127 369 M CB -0.592 32.038 32.600 0.050 0.000 1.379 369 M HN 0.827 nan 8.290 nan 0.000 0.420 370 S N -0.258 115.461 115.700 0.032 0.000 2.586 370 S HA 0.156 4.600 4.470 -0.044 0.000 0.274 370 S C 1.044 175.648 174.600 0.007 0.000 1.281 370 S CA -0.391 57.819 58.200 0.016 0.000 1.035 370 S CB 0.804 64.007 63.200 0.006 0.000 0.962 370 S HN 0.318 nan 8.310 nan 0.000 0.512 371 K N 1.965 122.367 120.400 0.004 0.000 2.288 371 K HA 0.016 4.310 4.320 -0.044 0.000 0.201 371 K C 0.943 177.534 176.600 -0.014 0.000 1.048 371 K CA 1.207 57.494 56.287 0.000 0.000 0.956 371 K CB 0.065 32.569 32.500 0.007 0.000 0.746 371 K HN 0.626 nan 8.250 nan 0.000 0.461 372 T N -0.408 114.132 114.554 -0.023 0.000 2.969 372 T HA 0.150 4.473 4.350 -0.044 0.000 0.258 372 T C 0.107 174.770 174.700 -0.062 0.000 0.962 372 T CA -0.062 62.014 62.100 -0.039 0.000 0.903 372 T CB 0.771 69.620 68.868 -0.032 0.000 1.177 372 T HN -0.045 nan 8.240 nan 0.000 0.511 373 K N 1.371 121.736 120.400 -0.059 0.000 2.281 373 K HA 0.507 4.801 4.320 -0.044 0.000 0.242 373 K C -0.309 176.220 176.600 -0.119 0.000 0.971 373 K CA -0.872 55.361 56.287 -0.089 0.000 0.834 373 K CB 1.841 34.313 32.500 -0.048 0.000 1.181 373 K HN -0.099 nan 8.250 nan 0.000 0.435 374 R N 1.597 121.963 120.500 -0.225 0.000 4.680 374 R HA 0.193 4.507 4.340 -0.044 0.000 0.222 374 R C -0.353 175.920 176.300 -0.046 0.000 1.803 374 R CA 0.026 55.945 56.100 -0.301 0.000 1.560 374 R CB -0.093 29.622 30.300 -0.975 0.000 1.412 374 R HN 0.208 nan 8.270 nan 0.000 0.815 375 M N 0.494 120.099 119.600 0.009 0.000 2.311 375 M HA 0.379 4.833 4.480 -0.044 0.000 0.325 375 M C 0.595 176.933 176.300 0.063 0.000 1.061 375 M CA -0.449 54.889 55.300 0.064 0.000 0.957 375 M CB 1.521 34.149 32.600 0.048 0.000 1.646 375 M HN 0.501 nan 8.290 nan 0.000 0.434 376 G N 2.816 111.664 108.800 0.079 0.000 2.846 376 G HA2 -0.025 3.909 3.960 -0.044 0.000 0.660 376 G HA3 -0.025 3.909 3.960 -0.044 0.000 0.660 376 G C -1.216 173.728 174.900 0.073 0.000 1.464 376 G CA -0.627 44.512 45.100 0.064 0.000 0.891 376 G HN 0.744 nan 8.290 nan 0.000 0.552 377 M N 0.624 120.255 119.600 0.052 0.000 2.284 377 M HA 0.647 5.100 4.480 -0.044 0.000 0.281 377 M C 0.009 176.317 176.300 0.013 0.000 1.083 377 M CA 0.493 55.826 55.300 0.055 0.000 0.965 377 M CB 1.762 34.393 32.600 0.052 0.000 1.717 377 M HN 1.792 nan 8.290 nan 0.000 0.479 378 G N 3.217 112.059 108.800 0.071 0.000 2.400 378 G HA2 0.658 4.592 3.960 -0.044 0.000 0.333 378 G HA3 0.658 4.592 3.960 -0.044 0.000 0.333 378 G C -2.056 172.833 174.900 -0.017 0.000 1.143 378 G CA -0.642 44.446 45.100 -0.021 0.000 0.914 378 G HN 0.751 nan 8.290 nan 0.000 0.480 379 L N 1.228 122.333 121.223 -0.197 0.000 2.295 379 L HA 0.724 5.038 4.340 -0.044 0.000 0.285 379 L C -1.219 175.502 176.870 -0.248 0.000 1.035 379 L CA -0.852 53.933 54.840 -0.091 0.000 0.806 379 L CB 0.701 42.696 42.059 -0.105 0.000 1.214 379 L HN 0.528 nan 8.230 nan 0.000 0.426 380 Y N 3.328 123.671 120.300 0.073 0.000 2.633 380 Y HA 0.812 5.336 4.550 -0.044 0.000 0.339 380 Y C -0.503 175.359 175.900 -0.063 0.000 1.045 380 Y CA -0.764 57.349 58.100 0.021 0.000 1.098 380 Y CB 2.234 40.707 38.460 0.021 0.000 1.296 380 Y HN 0.431 nan 8.280 nan 0.000 0.494 381 V N 1.367 121.237 119.914 -0.073 0.000 3.147 381 V HA 0.655 4.749 4.120 -0.044 0.000 0.299 381 V C -1.975 173.920 176.094 -0.332 0.000 1.302 381 V CA -0.728 61.266 62.300 -0.510 0.000 1.015 381 V CB 2.325 33.347 31.823 -1.334 0.000 1.086 381 V HN 0.787 nan 8.190 nan 0.000 0.437 382 K N 3.696 123.846 120.400 -0.416 0.000 2.525 382 K HA 0.622 4.916 4.320 -0.044 0.000 0.254 382 K C -2.317 174.056 176.600 -0.380 0.000 0.934 382 K CA -0.501 55.639 56.287 -0.245 0.000 0.802 382 K CB 1.903 34.360 32.500 -0.072 0.000 1.295 382 K HN 0.651 nan 8.250 nan 0.000 0.433 383 Y N 3.427 123.666 120.300 -0.101 0.000 2.328 383 Y HA 0.264 4.788 4.550 -0.044 0.000 0.337 383 Y C 0.121 176.003 175.900 -0.030 0.000 1.008 383 Y CA 0.136 58.198 58.100 -0.064 0.000 1.129 383 Y CB 1.059 39.484 38.460 -0.059 0.000 1.185 383 Y HN 0.782 nan 8.280 nan 0.000 0.476 384 D N 0.895 121.355 120.400 0.099 0.000 4.488 384 D HA -0.110 4.503 4.640 -0.044 0.000 0.303 384 D C 0.466 176.773 176.300 0.012 0.000 2.374 384 D CA 1.664 55.698 54.000 0.056 0.000 1.117 384 D CB -0.641 40.197 40.800 0.064 0.000 1.102 384 D HN 1.088 nan 8.370 nan 0.000 1.284 385 G N -0.205 108.595 108.800 -0.002 0.000 2.728 385 G HA2 0.145 4.079 3.960 -0.044 0.000 0.294 385 G HA3 0.145 4.079 3.960 -0.044 0.000 0.294 385 G C -1.246 173.616 174.900 -0.062 0.000 1.342 385 G CA 0.366 45.450 45.100 -0.027 0.000 0.866 385 G HN 0.855 nan 8.290 nan 0.000 0.534 386 D N 0.232 120.586 120.400 -0.078 0.000 2.381 386 D HA 0.627 5.241 4.640 -0.044 0.000 0.235 386 D C -1.061 175.131 176.300 -0.180 0.000 1.068 386 D CA -2.267 51.653 54.000 -0.134 0.000 0.832 386 D CB 1.762 42.530 40.800 -0.053 0.000 1.101 386 D HN 0.019 nan 8.370 nan 0.000 0.515 387 P HA -0.023 nan 4.420 nan 0.000 0.225 387 P C 0.948 178.125 177.300 -0.206 0.000 1.148 387 P CA 0.491 63.322 63.100 -0.448 0.000 0.779 387 P CB 0.129 31.190 31.700 -1.065 0.000 0.780 388 W N 0.220 121.380 121.300 -0.234 0.000 2.699 388 W HA 0.055 4.688 4.660 -0.044 0.000 0.249 388 W C 1.723 178.194 176.519 -0.080 0.000 1.280 388 W CA 1.715 58.992 57.345 -0.115 0.000 1.345 388 W CB -1.434 28.002 29.460 -0.039 0.000 1.128 388 W HN 0.168 nan 8.180 nan 0.000 0.642 389 T N -5.108 109.523 114.554 0.128 0.000 2.980 389 T HA 0.086 4.410 4.350 -0.044 0.000 0.252 389 T C -0.022 174.688 174.700 0.016 0.000 0.962 389 T CA -0.149 61.992 62.100 0.068 0.000 0.932 389 T CB 0.046 68.955 68.868 0.068 0.000 1.188 389 T HN -0.360 nan 8.240 nan 0.000 0.500 390 D N 3.105 123.496 120.400 -0.015 0.000 2.338 390 D HA 0.340 4.954 4.640 -0.044 0.000 0.255 390 D C 1.160 177.433 176.300 -0.046 0.000 1.237 390 D CA 0.151 54.130 54.000 -0.036 0.000 0.883 390 D CB 1.484 42.248 40.800 -0.060 0.000 1.087 390 D HN 0.445 nan 8.370 nan 0.000 0.485 391 S N 1.012 116.691 115.700 -0.034 0.000 2.558 391 S HA -0.009 4.435 4.470 -0.044 0.000 0.217 391 S C 0.570 175.131 174.600 -0.065 0.000 0.975 391 S CA -0.484 57.693 58.200 -0.038 0.000 0.912 391 S CB 0.172 63.361 63.200 -0.018 0.000 0.776 391 S HN 0.285 nan 8.310 nan 0.000 0.526 392 D N 3.166 123.530 120.400 -0.061 0.000 2.525 392 D HA 0.355 4.969 4.640 -0.044 0.000 0.235 392 D C 0.472 176.717 176.300 -0.092 0.000 1.137 392 D CA 0.526 54.488 54.000 -0.063 0.000 0.868 392 D CB 0.756 41.527 40.800 -0.047 0.000 1.180 392 D HN 0.475 nan 8.370 nan 0.000 0.465 393 A N 2.565 125.331 122.820 -0.090 0.000 2.483 393 A HA 0.133 4.426 4.320 -0.044 0.000 0.238 393 A C 0.016 177.549 177.584 -0.085 0.000 1.070 393 A CA -0.314 51.657 52.037 -0.110 0.000 0.770 393 A CB 0.206 19.156 19.000 -0.084 0.000 1.008 393 A HN 0.440 nan 8.150 nan 0.000 0.497 394 L N 1.552 122.712 121.223 -0.104 0.000 2.397 394 L HA 0.414 4.728 4.340 -0.044 0.000 0.271 394 L C 0.997 177.915 176.870 0.080 0.000 1.148 394 L CA 0.515 55.329 54.840 -0.042 0.000 0.825 394 L CB 0.801 42.790 42.059 -0.116 0.000 1.117 394 L HN 0.774 nan 8.230 nan 0.000 0.456 395 A N 4.334 127.186 122.820 0.053 0.000 2.444 395 A HA 0.309 4.603 4.320 -0.044 0.000 0.273 395 A C -0.278 177.328 177.584 0.037 0.000 1.136 395 A CA -0.418 51.642 52.037 0.038 0.000 0.799 395 A CB -0.365 18.628 19.000 -0.011 0.000 1.081 395 A HN 0.617 nan 8.150 nan 0.000 0.509 396 L N 3.870 125.086 121.223 -0.011 0.000 2.433 396 L HA 0.251 4.565 4.340 -0.044 0.000 0.275 396 L C 1.210 177.951 176.870 -0.215 0.000 1.128 396 L CA 1.166 55.819 54.840 -0.311 0.000 0.875 396 L CB 0.745 42.660 42.059 -0.241 0.000 1.171 396 L HN 0.666 nan 8.230 nan 0.000 0.463 397 S N 3.094 118.644 115.700 -0.250 0.000 2.499 397 S HA 0.544 4.988 4.470 -0.044 0.000 0.225 397 S C 0.514 175.095 174.600 -0.031 0.000 1.050 397 S CA 0.371 58.543 58.200 -0.047 0.000 0.928 397 S CB -0.073 63.197 63.200 0.117 0.000 0.803 397 S HN 1.110 nan 8.310 nan 0.000 0.506 398 G N -0.070 108.652 108.800 -0.130 0.000 2.377 398 G HA2 0.387 4.321 3.960 -0.044 0.000 0.297 398 G HA3 0.387 4.321 3.960 -0.044 0.000 0.297 398 G C -1.856 172.965 174.900 -0.130 0.000 1.547 398 G CA -0.564 44.489 45.100 -0.078 0.000 0.833 398 G HN 0.202 nan 8.290 nan 0.000 0.583 399 V N 2.608 122.479 119.914 -0.073 0.000 2.368 399 V HA 0.269 4.362 4.120 -0.044 0.000 0.266 399 V C 1.280 177.320 176.094 -0.090 0.000 1.045 399 V CA -0.144 62.113 62.300 -0.072 0.000 0.899 399 V CB 0.963 32.773 31.823 -0.020 0.000 1.006 399 V HN 0.806 nan 8.190 nan 0.000 0.470 400 M N 3.879 123.360 119.600 -0.198 0.000 2.248 400 M HA 0.128 4.581 4.480 -0.044 0.000 0.265 400 M C 0.059 176.309 176.300 -0.084 0.000 1.079 400 M CA 1.304 56.373 55.300 -0.385 0.000 1.150 400 M CB 0.394 32.594 32.600 -0.667 0.000 1.366 400 M HN 0.437 nan 8.290 nan 0.000 0.433 401 V N 0.764 120.658 119.914 -0.033 0.000 2.569 401 V HA 0.221 4.315 4.120 -0.044 0.000 0.301 401 V C -0.022 176.083 176.094 0.019 0.000 1.044 401 V CA -1.112 61.204 62.300 0.026 0.000 0.874 401 V CB 1.661 33.518 31.823 0.057 0.000 1.002 401 V HN 0.387 nan 8.190 nan 0.000 0.424 402 S N 4.655 120.363 115.700 0.014 0.000 2.589 402 S HA 0.194 4.637 4.470 -0.044 0.000 0.265 402 S C 1.161 175.776 174.600 0.026 0.000 1.342 402 S CA -0.114 58.095 58.200 0.014 0.000 1.005 402 S CB 0.665 63.867 63.200 0.004 0.000 0.909 402 S HN 0.737 nan 8.310 nan 0.000 0.555 403 M N 0.832 120.448 119.600 0.026 0.000 2.426 403 M HA -0.069 4.385 4.480 -0.044 0.000 0.261 403 M C 1.267 177.587 176.300 0.032 0.000 1.068 403 M CA 1.651 56.969 55.300 0.031 0.000 1.066 403 M CB -0.864 31.752 32.600 0.026 0.000 1.399 403 M HN 0.845 nan 8.290 nan 0.000 0.449 404 E N -0.235 119.981 120.200 0.027 0.000 2.447 404 E HA 0.080 4.404 4.350 -0.044 0.000 0.195 404 E C 0.035 176.656 176.600 0.034 0.000 1.028 404 E CA 0.287 56.703 56.400 0.026 0.000 0.876 404 E CB 0.228 29.938 29.700 0.016 0.000 0.885 404 E HN 0.424 nan 8.360 nan 0.000 0.500 405 E N 0.674 120.899 120.200 0.041 0.000 2.222 405 E HA 0.275 4.599 4.350 -0.044 0.000 0.267 405 E C -2.436 174.218 176.600 0.089 0.000 0.963 405 E CA -2.480 53.952 56.400 0.052 0.000 0.837 405 E CB 1.110 30.834 29.700 0.039 0.000 1.183 405 E HN -0.077 nan 8.360 nan 0.000 0.403 406 P HA 0.166 nan 4.420 nan 0.000 0.276 406 P C -0.440 177.005 177.300 0.241 0.000 1.230 406 P CA -0.298 62.929 63.100 0.212 0.000 0.776 406 P CB 0.647 32.433 31.700 0.144 0.000 0.888 407 G N 2.585 111.578 108.800 0.323 0.000 2.990 407 G HA2 0.388 4.322 3.960 -0.044 0.000 0.300 407 G HA3 0.388 4.322 3.960 -0.044 0.000 0.300 407 G C -0.745 174.381 174.900 0.378 0.000 1.498 407 G CA -0.419 44.858 45.100 0.295 0.000 1.074 407 G HN 0.334 nan 8.290 nan 0.000 0.542 408 W N 1.008 122.376 121.300 0.113 0.000 1.915 408 W HA 0.472 5.107 4.660 -0.041 0.000 0.645 408 W C 0.376 177.091 176.519 0.326 0.000 1.464 408 W CA -0.555 56.895 57.345 0.176 0.000 0.979 408 W CB -0.570 28.940 29.460 0.083 0.000 3.499 408 W HN 0.307 nan 8.180 nan 0.000 0.750 409 Y N 1.623 122.183 120.300 0.433 0.000 2.578 409 Y HA 0.259 4.783 4.550 -0.044 0.000 0.339 409 Y C 0.774 176.869 175.900 0.325 0.000 1.231 409 Y CA -0.806 57.500 58.100 0.345 0.000 1.461 409 Y CB -0.042 38.648 38.460 0.384 0.000 1.323 409 Y HN 0.021 nan 8.280 nan 0.000 0.590 410 S N 3.463 119.385 115.700 0.370 0.000 2.599 410 S HA 0.919 5.362 4.470 -0.044 0.000 0.287 410 S C -1.186 173.582 174.600 0.279 0.000 1.105 410 S CA -0.833 57.504 58.200 0.229 0.000 0.899 410 S CB 2.169 65.442 63.200 0.122 0.000 1.100 410 S HN 0.490 nan 8.310 nan 0.000 0.482 411 F N -1.644 118.480 119.950 0.289 0.000 2.668 411 F HA 0.914 5.414 4.527 -0.044 0.000 0.309 411 F C -0.153 175.851 175.800 0.341 0.000 1.117 411 F CA -0.959 57.212 58.000 0.284 0.000 0.951 411 F CB 0.939 40.123 39.000 0.307 0.000 1.323 411 F HN 0.891 nan 8.300 nan 0.000 0.451 412 G N 0.663 109.760 108.800 0.495 0.000 2.441 412 G HA2 0.753 4.687 3.960 -0.044 0.000 0.334 412 G HA3 0.753 4.687 3.960 -0.044 0.000 0.334 412 G C -1.754 173.504 174.900 0.597 0.000 1.161 412 G CA -0.904 44.416 45.100 0.368 0.000 0.935 412 G HN 1.152 nan 8.290 nan 0.000 0.488 413 F N -1.723 118.373 119.950 0.243 0.000 2.817 413 F HA 0.749 5.252 4.527 -0.041 0.000 0.317 413 F C -1.152 174.740 175.800 0.154 0.000 1.168 413 F CA -1.343 56.799 58.000 0.238 0.000 0.911 413 F CB 1.486 40.690 39.000 0.340 0.000 1.337 413 F HN 0.427 nan 8.300 nan 0.000 0.464 414 E N 2.228 122.583 120.200 0.258 0.000 2.260 414 E HA 0.489 4.813 4.350 -0.044 0.000 0.266 414 E C -1.179 175.532 176.600 0.184 0.000 0.887 414 E CA -0.710 55.741 56.400 0.085 0.000 0.777 414 E CB 2.901 32.662 29.700 0.101 0.000 1.205 414 E HN 0.516 nan 8.360 nan 0.000 0.414 415 I N 2.817 123.446 120.570 0.098 0.000 2.472 415 I HA 0.174 4.317 4.170 -0.044 0.000 0.290 415 I C 0.267 176.420 176.117 0.059 0.000 1.016 415 I CA -0.652 60.721 61.300 0.122 0.000 1.348 415 I CB 0.573 38.626 38.000 0.089 0.000 1.417 415 I HN 0.218 nan 8.210 nan 0.000 0.521 416 K N 4.530 124.965 120.400 0.058 0.000 2.292 416 K HA 0.311 4.605 4.320 -0.044 0.000 0.270 416 K C -0.678 175.931 176.600 0.017 0.000 1.062 416 K CA -0.720 55.586 56.287 0.031 0.000 0.916 416 K CB 1.261 33.776 32.500 0.025 0.000 1.166 416 K HN 0.436 nan 8.250 nan 0.000 0.458 417 D N 2.148 122.552 120.400 0.007 0.000 2.393 417 D HA 0.049 4.662 4.640 -0.044 0.000 0.246 417 D C 1.136 177.437 176.300 0.002 0.000 1.275 417 D CA -0.205 53.795 54.000 0.001 0.000 0.979 417 D CB 0.936 41.731 40.800 -0.007 0.000 1.101 417 D HN 0.264 nan 8.370 nan 0.000 0.505 418 K N -0.134 120.266 120.400 -0.000 0.000 2.044 418 K HA -0.146 4.148 4.320 -0.044 0.000 0.210 418 K C 0.978 177.580 176.600 0.002 0.000 1.049 418 K CA 1.446 57.733 56.287 0.000 0.000 0.927 418 K CB 0.074 32.573 32.500 -0.002 0.000 0.713 418 K HN 0.276 nan 8.250 nan 0.000 0.443 419 K N -0.924 119.477 120.400 0.002 0.000 2.533 419 K HA 0.112 4.406 4.320 -0.044 0.000 0.202 419 K C -0.512 176.091 176.600 0.005 0.000 1.096 419 K CA -0.215 56.074 56.287 0.003 0.000 1.056 419 K CB 1.042 33.542 32.500 0.000 0.000 0.890 419 K HN 0.255 nan 8.250 nan 0.000 0.552 420 c N -1.417 117.187 118.600 0.006 0.000 3.288 420 c HA 0.547 5.090 4.570 -0.044 0.000 0.318 420 c C -1.590 172.505 174.090 0.009 0.000 1.356 420 c CA -1.305 55.029 56.329 0.009 0.000 1.359 420 c CB 1.509 44.024 42.510 0.008 0.000 1.688 420 c HN 0.032 nan 8.230 nan 0.000 0.467 421 D N 1.216 121.625 120.400 0.015 0.000 2.193 421 D HA 0.514 5.128 4.640 -0.044 0.000 0.244 421 D C -0.531 175.763 176.300 -0.010 0.000 1.064 421 D CA -0.074 53.936 54.000 0.016 0.000 0.845 421 D CB 2.056 42.879 40.800 0.038 0.000 1.148 421 D HN 0.509 nan 8.370 nan 0.000 0.464 422 V N 5.125 125.015 119.914 -0.039 0.000 2.318 422 V HA 0.250 4.343 4.120 -0.044 0.000 0.271 422 V C -2.086 173.897 176.094 -0.186 0.000 1.030 422 V CA -1.562 60.671 62.300 -0.113 0.000 0.844 422 V CB 1.249 32.994 31.823 -0.130 0.000 1.015 422 V HN 0.369 nan 8.190 nan 0.000 0.460 423 P HA 0.296 nan 4.420 nan 0.000 0.276 423 P C -0.687 176.317 177.300 -0.493 0.000 1.235 423 P CA -0.077 62.883 63.100 -0.234 0.000 0.772 423 P CB 0.883 32.539 31.700 -0.074 0.000 0.871 424 c N 3.826 122.085 118.600 -0.568 0.000 2.971 424 c HA 0.625 5.168 4.570 -0.044 0.000 0.310 424 c C -0.210 173.661 174.090 -0.365 0.000 1.285 424 c CA -0.596 55.306 56.329 -0.712 0.000 1.593 424 c CB 1.797 43.547 42.510 -1.265 0.000 2.076 424 c HN 0.447 nan 8.230 nan 0.000 0.472 425 I N 2.063 122.609 120.570 -0.040 0.000 2.447 425 I HA 0.439 4.582 4.170 -0.044 0.000 0.287 425 I C 0.527 176.673 176.117 0.049 0.000 1.023 425 I CA 0.402 61.743 61.300 0.067 0.000 1.083 425 I CB 1.155 39.249 38.000 0.156 0.000 1.245 425 I HN 0.919 nan 8.210 nan 0.000 0.434 426 G N 6.678 115.334 108.800 -0.239 0.000 2.425 426 G HA2 0.742 4.675 3.960 -0.044 0.000 0.302 426 G HA3 0.742 4.675 3.960 -0.044 0.000 0.302 426 G C -0.669 173.880 174.900 -0.584 0.000 1.159 426 G CA -0.396 44.391 45.100 -0.522 0.000 0.865 426 G HN 0.499 nan 8.290 nan 0.000 0.515 427 I N 0.382 120.887 120.570 -0.108 0.000 2.447 427 I HA 0.227 4.371 4.170 -0.044 0.000 0.287 427 I C 0.048 176.300 176.117 0.224 0.000 1.023 427 I CA -0.597 60.746 61.300 0.072 0.000 1.083 427 I CB 2.375 40.449 38.000 0.123 0.000 1.245 427 I HN 0.501 nan 8.210 nan 0.000 0.434 428 E N 7.507 127.914 120.200 0.345 0.000 2.299 428 E HA 0.270 4.594 4.350 -0.044 0.000 0.272 428 E C -0.962 175.758 176.600 0.200 0.000 1.043 428 E CA -0.180 56.415 56.400 0.325 0.000 0.895 428 E CB 0.688 30.637 29.700 0.415 0.000 1.011 428 E HN 0.531 nan 8.360 nan 0.000 0.432 429 M N 5.271 124.900 119.600 0.049 0.000 2.065 429 M HA 0.221 4.675 4.480 -0.044 0.000 0.308 429 M C -0.932 175.127 176.300 -0.401 0.000 0.939 429 M CA -0.706 54.554 55.300 -0.066 0.000 0.890 429 M CB 1.499 34.083 32.600 -0.028 0.000 1.383 429 M HN 0.204 nan 8.290 nan 0.000 0.381 430 V N 2.614 122.157 119.914 -0.618 0.000 2.686 430 V HA 0.094 4.187 4.120 -0.044 0.000 0.295 430 V C 0.418 175.974 176.094 -0.898 0.000 1.055 430 V CA -0.286 61.413 62.300 -1.002 0.000 1.050 430 V CB 0.598 31.311 31.823 -1.850 0.000 0.984 430 V HN 0.576 nan 8.190 nan 0.000 0.482 431 H N 2.900 121.648 119.070 -0.536 0.000 2.787 431 H HA 0.308 4.837 4.556 -0.045 0.000 0.275 431 H C -0.736 174.204 175.328 -0.646 0.000 1.183 431 H CA -0.579 55.187 56.048 -0.470 0.000 1.290 431 H CB 0.762 30.295 29.762 -0.381 0.000 1.438 431 H HN 0.581 nan 8.280 nan 0.000 0.487 432 D N 2.121 122.301 120.400 -0.367 0.000 2.392 432 D HA 0.232 4.846 4.640 -0.044 0.000 0.228 432 D C 0.869 177.094 176.300 -0.125 0.000 1.074 432 D CA -0.579 53.310 54.000 -0.185 0.000 0.838 432 D CB 0.948 41.794 40.800 0.077 0.000 1.067 432 D HN 0.709 nan 8.370 nan 0.000 0.511 433 G N 2.181 110.872 108.800 -0.182 0.000 3.774 433 G HA2 0.534 4.468 3.960 -0.044 0.000 0.287 433 G HA3 0.534 4.468 3.960 -0.044 0.000 0.287 433 G C 0.677 175.515 174.900 -0.103 0.000 1.030 433 G CA 0.063 45.054 45.100 -0.182 0.000 0.824 433 G HN 0.863 nan 8.290 nan 0.000 0.518 434 G N 1.004 109.784 108.800 -0.034 0.000 2.795 434 G HA2 -0.190 3.744 3.960 -0.044 0.000 0.664 434 G HA3 -0.190 3.744 3.960 -0.044 0.000 0.664 434 G C 0.763 175.629 174.900 -0.056 0.000 1.381 434 G CA 0.017 45.099 45.100 -0.030 0.000 0.853 434 G HN 0.794 nan 8.290 nan 0.000 0.545 435 K N -0.465 119.903 120.400 -0.054 0.000 2.439 435 K HA 0.106 4.400 4.320 -0.044 0.000 0.197 435 K C 1.173 177.763 176.600 -0.017 0.000 1.041 435 K CA 1.702 57.958 56.287 -0.052 0.000 0.970 435 K CB 0.194 32.666 32.500 -0.048 0.000 0.773 435 K HN 0.398 nan 8.250 nan 0.000 0.479 436 E N 1.128 121.318 120.200 -0.016 0.000 2.463 436 E HA 0.033 4.357 4.350 -0.044 0.000 0.191 436 E C 0.071 176.686 176.600 0.025 0.000 1.083 436 E CA 0.303 56.709 56.400 0.010 0.000 0.872 436 E CB 0.551 30.253 29.700 0.004 0.000 0.966 436 E HN 0.322 nan 8.360 nan 0.000 0.491 437 T N -0.693 113.853 114.554 -0.014 0.000 2.645 437 T HA 0.325 4.649 4.350 -0.044 0.000 0.300 437 T C -1.196 173.443 174.700 -0.101 0.000 1.210 437 T CA -0.960 61.111 62.100 -0.049 0.000 1.034 437 T CB 0.581 69.317 68.868 -0.221 0.000 1.537 437 T HN 0.217 nan 8.240 nan 0.000 0.492 438 W N 1.563 122.615 121.300 -0.413 0.000 2.093 438 W HA 0.485 5.122 4.660 -0.038 0.000 0.352 438 W C -0.467 175.936 176.519 -0.194 0.000 1.294 438 W CA -0.385 56.684 57.345 -0.460 0.000 1.290 438 W CB -0.227 28.645 29.460 -0.979 0.000 1.149 438 W HN 0.631 nan 8.180 nan 0.000 0.606 439 H N 1.268 120.377 119.070 0.064 0.000 3.177 439 H HA 0.305 4.835 4.556 -0.044 0.000 0.314 439 H C -1.334 174.053 175.328 0.099 0.000 1.059 439 H CA 0.062 56.082 56.048 -0.047 0.000 1.515 439 H CB 1.664 31.363 29.762 -0.106 0.000 1.672 439 H HN 0.497 nan 8.280 nan 0.000 0.514 440 S N 2.657 118.346 115.700 -0.019 0.000 2.840 440 S HA 0.906 5.350 4.470 -0.044 0.000 0.307 440 S C -1.416 173.172 174.600 -0.019 0.000 1.180 440 S CA -0.018 58.228 58.200 0.077 0.000 0.846 440 S CB 1.821 65.166 63.200 0.242 0.000 1.233 440 S HN 0.753 nan 8.310 nan 0.000 0.548 441 A N 0.275 123.166 122.820 0.119 0.000 2.475 441 A HA 0.904 5.198 4.320 -0.044 0.000 0.301 441 A C -0.373 177.287 177.584 0.126 0.000 1.059 441 A CA -0.202 51.784 52.037 -0.085 0.000 0.710 441 A CB 1.180 20.123 19.000 -0.095 0.000 1.288 441 A HN 1.254 nan 8.150 nan 0.000 0.408 442 A N 0.251 123.061 122.820 -0.017 0.000 2.248 442 A HA 0.862 5.156 4.320 -0.044 0.000 0.316 442 A C 0.061 177.734 177.584 0.149 0.000 1.101 442 A CA -0.370 51.759 52.037 0.153 0.000 0.875 442 A CB 0.634 19.723 19.000 0.148 0.000 1.207 442 A HN 0.911 nan 8.150 nan 0.000 0.504 443 T N 0.868 115.528 114.554 0.178 0.000 2.890 443 T HA 0.590 4.914 4.350 -0.044 0.000 0.295 443 T C -0.324 174.452 174.700 0.126 0.000 0.993 443 T CA 0.141 62.356 62.100 0.192 0.000 0.979 443 T CB 1.160 70.158 68.868 0.218 0.000 0.967 443 T HN 1.072 nan 8.240 nan 0.000 0.441 444 A N 3.796 126.705 122.820 0.147 0.000 2.309 444 A HA 0.808 5.102 4.320 -0.044 0.000 0.298 444 A C -0.445 177.242 177.584 0.172 0.000 1.165 444 A CA -0.490 51.636 52.037 0.149 0.000 0.821 444 A CB 0.033 19.165 19.000 0.219 0.000 1.102 444 A HN 0.788 nan 8.150 nan 0.000 0.500 445 I N 2.015 122.653 120.570 0.114 0.000 2.418 445 I HA 0.329 4.472 4.170 -0.044 0.000 0.287 445 I C -1.132 174.998 176.117 0.021 0.000 1.008 445 I CA 0.034 61.428 61.300 0.157 0.000 1.104 445 I CB 1.376 39.483 38.000 0.178 0.000 1.264 445 I HN 0.611 nan 8.210 nan 0.000 0.438 446 Y N 4.527 124.847 120.300 0.034 0.000 2.352 446 Y HA 0.597 5.122 4.550 -0.043 0.000 0.339 446 Y C -0.046 175.704 175.900 -0.251 0.000 0.992 446 Y CA -0.475 57.617 58.100 -0.012 0.000 1.100 446 Y CB 1.650 40.193 38.460 0.138 0.000 1.192 446 Y HN 0.486 nan 8.280 nan 0.000 0.458 447 c N 3.340 121.722 118.600 -0.363 0.000 2.667 447 c HA 0.436 4.980 4.570 -0.044 0.000 0.323 447 c C -0.242 173.177 174.090 -1.118 0.000 1.214 447 c CA -1.224 54.624 56.329 -0.801 0.000 1.721 447 c CB 1.529 43.747 42.510 -0.486 0.000 2.275 447 c HN 0.756 nan 8.230 nan 0.000 0.491 448 L N 4.106 124.457 121.223 -1.452 0.000 2.500 448 L HA 0.387 4.700 4.340 -0.044 0.000 0.272 448 L C -0.058 176.565 176.870 -0.412 0.000 1.149 448 L CA 1.199 55.493 54.840 -0.909 0.000 0.897 448 L CB -0.228 41.461 42.059 -0.616 0.000 1.178 448 L HN 0.772 nan 8.230 nan 0.000 0.473 449 M N 4.680 124.134 119.600 -0.244 0.000 2.255 449 M HA 0.694 5.148 4.480 -0.044 0.000 0.275 449 M C 0.151 176.421 176.300 -0.050 0.000 1.050 449 M CA -0.159 55.063 55.300 -0.130 0.000 0.978 449 M CB 1.280 33.801 32.600 -0.132 0.000 1.761 449 M HN 0.734 nan 8.290 nan 0.000 0.479 450 G N 2.182 110.968 108.800 -0.023 0.000 2.645 450 G HA2 -0.171 3.763 3.960 -0.044 0.000 0.246 450 G HA3 -0.171 3.763 3.960 -0.044 0.000 0.246 450 G C -0.767 174.157 174.900 0.039 0.000 1.322 450 G CA 0.026 45.130 45.100 0.006 0.000 0.898 450 G HN 1.099 nan 8.290 nan 0.000 0.573 451 S N -1.041 114.685 115.700 0.042 0.000 2.739 451 S HA 0.902 5.345 4.470 -0.044 0.000 0.306 451 S C 0.879 175.519 174.600 0.066 0.000 1.115 451 S CA 1.312 59.550 58.200 0.063 0.000 0.985 451 S CB 1.073 64.300 63.200 0.046 0.000 1.133 451 S HN 2.843 nan 8.310 nan 0.000 0.541 452 G N -0.022 108.825 108.800 0.078 0.000 2.464 452 G HA2 0.277 4.211 3.960 -0.044 0.000 0.216 452 G HA3 0.277 4.211 3.960 -0.044 0.000 0.216 452 G C -0.437 174.521 174.900 0.097 0.000 1.186 452 G CA 0.236 45.379 45.100 0.072 0.000 1.010 452 G HN 1.359 nan 8.290 nan 0.000 0.585 453 Q N -1.050 118.802 119.800 0.086 0.000 2.342 453 Q HA 0.842 5.156 4.340 -0.044 0.000 0.267 453 Q C 0.232 176.302 176.000 0.117 0.000 1.038 453 Q CA -0.209 55.655 55.803 0.102 0.000 0.832 453 Q CB 1.715 30.500 28.738 0.078 0.000 1.323 453 Q HN 1.954 nan 8.270 nan 0.000 0.448 454 L N 2.188 123.497 121.223 0.145 0.000 2.601 454 L HA -0.031 4.283 4.340 -0.044 0.000 0.277 454 L C 0.181 177.151 176.870 0.167 0.000 1.219 454 L CA 0.054 54.998 54.840 0.174 0.000 0.915 454 L CB 0.465 42.629 42.059 0.175 0.000 1.160 454 L HN 0.842 nan 8.230 nan 0.000 0.494 455 L N 5.327 126.668 121.223 0.197 0.000 2.362 455 L HA 0.235 4.549 4.340 -0.044 0.000 0.204 455 L C -0.129 176.938 176.870 0.329 0.000 1.060 455 L CA 0.848 55.794 54.840 0.176 0.000 0.827 455 L CB -0.446 41.654 42.059 0.068 0.000 1.027 455 L HN 0.598 nan 8.230 nan 0.000 0.474 456 W N 1.106 122.488 121.300 0.138 0.000 2.936 456 W HA 0.335 4.968 4.660 -0.045 0.000 0.338 456 W C -0.455 176.198 176.519 0.222 0.000 1.121 456 W CA -1.721 55.703 57.345 0.131 0.000 1.209 456 W CB 1.134 30.642 29.460 0.079 0.000 1.420 456 W HN 0.070 nan 8.180 nan 0.000 0.516 457 D N 1.024 121.503 120.400 0.132 0.000 2.388 457 D HA 0.434 5.048 4.640 -0.044 0.000 0.254 457 D C -0.567 175.730 176.300 -0.004 0.000 1.111 457 D CA -0.202 53.856 54.000 0.096 0.000 0.993 457 D CB 1.446 42.242 40.800 -0.008 0.000 1.118 457 D HN 0.085 nan 8.370 nan 0.000 0.502 458 T N -0.276 114.342 114.554 0.107 0.000 2.859 458 T HA 0.522 4.846 4.350 -0.044 0.000 0.281 458 T C -0.006 174.684 174.700 -0.016 0.000 1.005 458 T CA -0.725 61.399 62.100 0.040 0.000 1.025 458 T CB 1.434 70.401 68.868 0.165 0.000 0.977 458 T HN 0.489 nan 8.240 nan 0.000 0.458 459 V N -0.036 119.845 119.914 -0.055 0.000 2.914 459 V HA 0.700 4.794 4.120 -0.044 0.000 0.314 459 V C 1.021 177.115 176.094 -0.000 0.000 1.084 459 V CA -0.570 61.710 62.300 -0.033 0.000 0.963 459 V CB 1.406 33.186 31.823 -0.071 0.000 1.025 459 V HN 0.931 nan 8.190 nan 0.000 0.432 460 T N -1.525 113.052 114.554 0.038 0.000 3.014 460 T HA 0.259 4.583 4.350 -0.044 0.000 0.263 460 T C 1.726 176.456 174.700 0.050 0.000 1.078 460 T CA 1.463 63.617 62.100 0.090 0.000 1.135 460 T CB -0.212 68.792 68.868 0.227 0.000 0.895 460 T HN 2.563 nan 8.240 nan 0.000 0.480 461 G N 0.808 109.619 108.800 0.019 0.000 2.189 461 G HA2 -0.252 3.682 3.960 -0.044 0.000 0.267 461 G HA3 -0.252 3.682 3.960 -0.044 0.000 0.267 461 G C 0.152 175.045 174.900 -0.012 0.000 0.975 461 G CA 0.269 45.361 45.100 -0.013 0.000 0.644 461 G HN 0.765 nan 8.290 nan 0.000 0.537 462 V N 1.342 121.269 119.914 0.023 0.000 2.498 462 V HA 0.493 4.587 4.120 -0.044 0.000 0.279 462 V C 0.096 176.194 176.094 0.006 0.000 1.048 462 V CA -0.298 61.996 62.300 -0.009 0.000 0.967 462 V CB 1.769 33.540 31.823 -0.087 0.000 0.988 462 V HN 0.359 nan 8.190 nan 0.000 0.473 463 D N 4.491 124.892 120.400 0.002 0.000 2.280 463 D HA 0.321 4.935 4.640 -0.044 0.000 0.236 463 D C 0.730 177.048 176.300 0.029 0.000 1.082 463 D CA -0.402 53.602 54.000 0.006 0.000 0.834 463 D CB 1.558 42.362 40.800 0.007 0.000 1.100 463 D HN 0.460 nan 8.370 nan 0.000 0.486 464 M N 2.614 122.200 119.600 -0.024 0.000 2.557 464 M HA 0.000 4.454 4.480 -0.044 0.000 0.259 464 M C 1.620 177.923 176.300 0.004 0.000 1.086 464 M CA 0.383 55.643 55.300 -0.067 0.000 1.096 464 M CB 0.148 32.531 32.600 -0.361 0.000 1.424 464 M HN 0.492 nan 8.290 nan 0.000 0.488 465 A N 0.467 123.296 122.820 0.015 0.000 2.119 465 A HA 0.167 4.461 4.320 -0.044 0.000 0.216 465 A C 1.221 178.853 177.584 0.080 0.000 1.152 465 A CA 0.364 52.422 52.037 0.035 0.000 0.708 465 A CB -0.169 18.840 19.000 0.014 0.000 0.805 465 A HN 0.343 nan 8.150 nan 0.000 0.460 466 L N 0.000 121.280 121.223 0.095 0.000 2.949 466 L HA 0.000 4.314 4.340 -0.044 0.000 0.249 466 L CA 0.000 54.892 54.840 0.086 0.000 0.813 466 L CB 0.000 42.093 42.059 0.057 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502