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_F 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 0.000 177.194 177.300 -0.177 0.000 1.155 78 P CA 0.000 63.042 63.100 -0.096 0.000 0.800 78 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 79 E N -0.135 119.974 120.200 -0.153 0.000 2.378 79 E HA 0.374 4.724 4.350 -0.001 0.000 0.265 79 E C -0.756 175.767 176.600 -0.129 0.000 0.932 79 E CA -0.373 55.897 56.400 -0.216 0.000 0.795 79 E CB 1.192 30.854 29.700 -0.063 0.000 1.296 79 E HN 0.404 nan 8.360 nan 0.000 0.438 80 W N 0.526 121.848 121.300 0.037 0.000 2.158 80 W HA 0.154 4.813 4.660 -0.001 0.000 0.339 80 W C 1.131 177.607 176.519 -0.072 0.000 1.294 80 W CA 0.019 57.329 57.345 -0.059 0.000 1.231 80 W CB 0.452 29.819 29.460 -0.154 0.000 1.143 80 W HN 0.139 nan 8.180 nan 0.000 0.571 81 T N 2.164 116.786 114.554 0.113 0.000 2.922 81 T HA 0.473 4.823 4.350 -0.001 0.000 0.285 81 T C -1.294 173.241 174.700 -0.275 0.000 1.005 81 T CA -0.251 61.868 62.100 0.031 0.000 1.061 81 T CB 0.358 69.260 68.868 0.057 0.000 1.007 81 T HN 0.260 nan 8.240 nan 0.000 0.502 82 Y N 2.497 122.768 120.300 -0.049 0.000 2.553 82 Y HA 0.461 5.011 4.550 -0.001 0.000 0.347 82 Y C -1.965 173.797 175.900 -0.230 0.000 1.019 82 Y CA -2.390 55.598 58.100 -0.187 0.000 1.032 82 Y CB 1.664 40.042 38.460 -0.136 0.000 1.284 82 Y HN 0.520 nan 8.280 nan 0.000 0.466 83 P HA 0.141 nan 4.420 nan 0.000 0.264 83 P C -0.841 176.431 177.300 -0.046 0.000 1.193 83 P CA 0.093 63.092 63.100 -0.169 0.000 0.763 83 P CB 1.005 32.526 31.700 -0.298 0.000 0.810 84 R N 1.608 122.109 120.500 0.001 0.000 2.705 84 R HA 0.530 4.869 4.340 -0.001 0.000 0.246 84 R C -0.108 176.203 176.300 0.018 0.000 1.142 84 R CA -1.195 54.910 56.100 0.007 0.000 1.114 84 R CB -0.095 30.215 30.300 0.016 0.000 1.256 84 R HN 0.249 nan 8.270 nan 0.000 0.536 85 L N 1.131 122.364 121.223 0.017 0.000 2.490 85 L HA 0.081 4.421 4.340 -0.001 0.000 0.274 85 L C 0.023 176.917 176.870 0.040 0.000 1.201 85 L CA 0.657 55.516 54.840 0.031 0.000 0.869 85 L CB 0.474 42.549 42.059 0.026 0.000 1.123 85 L HN 0.594 nan 8.230 nan 0.000 0.484 86 S N 1.520 117.256 115.700 0.059 0.000 2.576 86 S HA 0.094 4.564 4.470 -0.001 0.000 0.272 86 S C 0.173 174.800 174.600 0.044 0.000 1.352 86 S CA -0.826 57.408 58.200 0.057 0.000 1.021 86 S CB 0.273 63.528 63.200 0.090 0.000 0.887 86 S HN 0.703 nan 8.310 nan 0.000 0.542 87 c N 3.452 122.065 118.600 0.021 0.000 2.689 87 c HA 0.252 4.821 4.570 -0.001 0.000 0.409 87 c C -1.741 172.367 174.090 0.029 0.000 1.293 87 c CA -1.125 55.212 56.329 0.012 0.000 2.136 87 c CB -1.028 41.474 42.510 -0.014 0.000 2.719 87 c HN 0.610 nan 8.230 nan 0.000 0.644 88 P HA 0.401 nan 4.420 nan 0.000 0.265 88 P C 0.041 177.366 177.300 0.042 0.000 1.187 88 P CA 1.061 64.186 63.100 0.041 0.000 0.766 88 P CB 0.174 31.891 31.700 0.027 0.000 0.820 89 G N 0.110 108.956 108.800 0.077 0.000 2.368 89 G HA2 0.333 4.292 3.960 -0.001 0.000 0.303 89 G HA3 0.333 4.292 3.960 -0.001 0.000 0.303 89 G C -0.283 174.724 174.900 0.178 0.000 1.590 89 G CA -0.140 45.013 45.100 0.089 0.000 0.938 89 G HN 0.429 nan 8.290 nan 0.000 0.675 90 S N -1.497 114.324 115.700 0.201 0.000 2.847 90 S HA 0.589 5.059 4.470 -0.001 0.000 0.254 90 S C 0.389 175.238 174.600 0.414 0.000 1.039 90 S CA 0.623 59.017 58.200 0.323 0.000 1.113 90 S CB 1.101 64.425 63.200 0.207 0.000 1.092 90 S HN 1.436 nan 8.310 nan 0.000 0.620 91 T N 1.238 115.969 114.554 0.295 0.000 2.956 91 T HA 0.639 4.988 4.350 -0.001 0.000 0.312 91 T C -1.655 173.158 174.700 0.189 0.000 1.151 91 T CA -0.465 61.813 62.100 0.297 0.000 1.024 91 T CB 0.638 69.640 68.868 0.224 0.000 1.140 91 T HN 0.059 nan 8.240 nan 0.000 0.473 92 F N 3.395 123.211 119.950 -0.222 0.000 2.418 92 F HA 0.554 5.081 4.527 -0.000 0.000 0.341 92 F C 0.985 176.798 175.800 0.021 0.000 1.120 92 F CA -0.289 57.587 58.000 -0.206 0.000 1.232 92 F CB 0.984 39.811 39.000 -0.289 0.000 1.175 92 F HN 0.401 nan 8.300 nan 0.000 0.569 93 Q N 1.052 120.934 119.800 0.136 0.000 2.484 93 Q HA 0.243 4.582 4.340 -0.001 0.000 0.285 93 Q C -0.874 175.157 176.000 0.051 0.000 1.097 93 Q CA -1.216 54.685 55.803 0.164 0.000 0.802 93 Q CB 2.479 31.242 28.738 0.040 0.000 1.444 93 Q HN 0.522 nan 8.270 nan 0.000 0.429 94 K N 0.356 120.699 120.400 -0.095 0.000 2.447 94 K HA 0.258 4.578 4.320 -0.001 0.000 0.281 94 K C 0.132 176.517 176.600 -0.359 0.000 1.031 94 K CA 0.525 56.408 56.287 -0.673 0.000 1.019 94 K CB 0.436 32.755 32.500 -0.301 0.000 0.918 94 K HN 0.694 nan 8.250 nan 0.000 0.476 95 A N 4.735 127.316 122.820 -0.399 0.000 1.969 95 A HA 0.241 4.561 4.320 -0.001 0.000 0.205 95 A C -0.284 177.226 177.584 -0.124 0.000 1.364 95 A CA 0.164 52.085 52.037 -0.194 0.000 0.756 95 A CB 0.254 19.158 19.000 -0.160 0.000 0.988 95 A HN 0.590 nan 8.150 nan 0.000 0.490 96 L N -1.170 119.977 121.223 -0.127 0.000 2.591 96 L HA 0.684 5.024 4.340 -0.001 0.000 0.257 96 L C -2.055 174.788 176.870 -0.043 0.000 0.935 96 L CA -0.524 54.282 54.840 -0.056 0.000 0.873 96 L CB 2.086 44.129 42.059 -0.027 0.000 1.397 96 L HN 0.250 nan 8.230 nan 0.000 0.414 97 L N 5.078 126.294 121.223 -0.012 0.000 2.333 97 L HA 0.682 5.022 4.340 -0.001 0.000 0.280 97 L C -1.334 175.555 176.870 0.032 0.000 1.004 97 L CA -0.255 54.593 54.840 0.013 0.000 0.820 97 L CB 1.532 43.599 42.059 0.014 0.000 1.247 97 L HN 0.484 nan 8.230 nan 0.000 0.416 98 I N 4.365 124.962 120.570 0.046 0.000 2.347 98 I HA 0.254 4.423 4.170 -0.001 0.000 0.283 98 I C 0.087 176.275 176.117 0.118 0.000 1.058 98 I CA -0.002 61.351 61.300 0.089 0.000 1.202 98 I CB 0.682 38.745 38.000 0.105 0.000 1.386 98 I HN 0.665 nan 8.210 nan 0.000 0.475 99 S N 8.435 124.185 115.700 0.083 0.000 2.516 99 S HA 0.462 4.931 4.470 -0.001 0.000 0.268 99 S C -1.664 172.921 174.600 -0.024 0.000 1.251 99 S CA -1.250 56.991 58.200 0.070 0.000 1.153 99 S CB 0.844 64.064 63.200 0.033 0.000 1.009 99 S HN 0.281 nan 8.310 nan 0.000 0.479 100 P HA 0.018 nan 4.420 nan 0.000 0.227 100 P C 0.810 177.933 177.300 -0.294 0.000 1.161 100 P CA 0.627 63.675 63.100 -0.086 0.000 0.788 100 P CB 0.016 31.578 31.700 -0.231 0.000 0.822 101 H N -0.813 118.187 119.070 -0.117 0.000 2.555 101 H HA 0.163 4.718 4.556 -0.001 0.000 0.269 101 H C 1.627 176.774 175.328 -0.301 0.000 0.988 101 H CA 0.468 56.356 56.048 -0.266 0.000 1.178 101 H CB -0.033 29.470 29.762 -0.432 0.000 1.373 101 H HN 0.025 nan 8.280 nan 0.000 0.588 102 R N 0.351 120.608 120.500 -0.405 0.000 2.355 102 R HA -0.086 4.254 4.340 -0.001 0.000 0.219 102 R C 0.343 176.237 176.300 -0.676 0.000 1.107 102 R CA 0.618 56.336 56.100 -0.637 0.000 1.021 102 R CB -0.233 29.471 30.300 -0.993 0.000 0.852 102 R HN 0.300 nan 8.270 nan 0.000 0.475 103 F N -2.419 117.493 119.950 -0.063 0.000 2.798 103 F HA 0.312 4.839 4.527 -0.001 0.000 0.328 103 F C 1.539 177.290 175.800 -0.082 0.000 1.098 103 F CA -0.543 57.416 58.000 -0.070 0.000 1.172 103 F CB 0.245 39.192 39.000 -0.088 0.000 1.072 103 F HN -0.154 nan 8.300 nan 0.000 0.555 104 G N 0.749 109.564 108.800 0.026 0.000 3.782 104 G HA2 0.284 4.244 3.960 -0.001 0.000 0.288 104 G HA3 0.284 4.244 3.960 -0.001 0.000 0.288 104 G C -0.188 174.692 174.900 -0.035 0.000 1.300 104 G CA -0.192 44.887 45.100 -0.035 0.000 1.261 104 G HN 0.116 nan 8.290 nan 0.000 0.591 105 E N -0.463 119.748 120.200 0.019 0.000 2.301 105 E HA 0.330 4.679 4.350 -0.001 0.000 0.275 105 E C 1.342 177.965 176.600 0.039 0.000 1.030 105 E CA -0.361 56.060 56.400 0.034 0.000 0.852 105 E CB 1.120 30.844 29.700 0.041 0.000 1.060 105 E HN -0.025 nan 8.360 nan 0.000 0.401 106 T N 2.403 116.988 114.554 0.051 0.000 2.653 106 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 106 T C 1.246 175.967 174.700 0.035 0.000 1.037 106 T CA 1.516 63.644 62.100 0.047 0.000 1.159 106 T CB -0.061 68.840 68.868 0.056 0.000 0.859 106 T HN 0.346 nan 8.240 nan 0.000 0.449 107 K N 0.832 121.253 120.400 0.035 0.000 2.432 107 K HA 0.155 4.475 4.320 -0.001 0.000 0.196 107 K C 1.311 177.929 176.600 0.030 0.000 1.038 107 K CA 0.142 56.447 56.287 0.030 0.000 0.986 107 K CB -0.244 32.275 32.500 0.030 0.000 0.782 107 K HN 0.416 nan 8.250 nan 0.000 0.485 108 G N 1.105 109.926 108.800 0.036 0.000 2.532 108 G HA2 0.159 4.119 3.960 -0.001 0.000 0.291 108 G HA3 0.159 4.119 3.960 -0.001 0.000 0.291 108 G C -0.012 174.903 174.900 0.024 0.000 1.349 108 G CA -0.474 44.651 45.100 0.040 0.000 1.038 108 G HN 0.103 nan 8.290 nan 0.000 0.518 109 N N -0.440 118.269 118.700 0.016 0.000 2.595 109 N HA 0.239 4.979 4.740 -0.001 0.000 0.291 109 N C -0.813 174.685 175.510 -0.020 0.000 1.706 109 N CA -0.190 52.857 53.050 -0.004 0.000 0.867 109 N CB 1.291 39.771 38.487 -0.011 0.000 1.414 109 N HN 0.269 nan 8.380 nan 0.000 0.492 110 S N -0.036 115.658 115.700 -0.011 0.000 2.671 110 S HA 0.830 5.300 4.470 -0.001 0.000 0.299 110 S C -0.440 174.149 174.600 -0.018 0.000 1.116 110 S CA -0.697 57.483 58.200 -0.034 0.000 0.912 110 S CB 2.474 65.650 63.200 -0.041 0.000 1.130 110 S HN 0.226 nan 8.310 nan 0.000 0.501 111 A N 2.772 125.571 122.820 -0.035 0.000 3.082 111 A HA 0.572 4.891 4.320 -0.001 0.000 0.328 111 A C -2.980 174.575 177.584 -0.049 0.000 1.089 111 A CA -1.417 50.606 52.037 -0.025 0.000 0.802 111 A CB 0.258 19.252 19.000 -0.011 0.000 1.138 111 A HN 0.446 nan 8.150 nan 0.000 0.474 112 P HA 0.280 nan 4.420 nan 0.000 0.275 112 P C -0.259 176.981 177.300 -0.100 0.000 1.227 112 P CA -0.016 62.988 63.100 -0.160 0.000 0.781 112 P CB 1.176 32.656 31.700 -0.368 0.000 0.906 113 L N 3.375 124.542 121.223 -0.093 0.000 2.371 113 L HA 0.290 4.630 4.340 -0.001 0.000 0.272 113 L C 0.995 177.916 176.870 0.084 0.000 1.124 113 L CA -0.752 54.079 54.840 -0.015 0.000 0.816 113 L CB 0.311 42.310 42.059 -0.099 0.000 1.129 113 L HN 0.272 nan 8.230 nan 0.000 0.448 114 I N 4.661 125.331 120.570 0.166 0.000 2.452 114 I HA 0.140 4.310 4.170 -0.001 0.000 0.287 114 I C 0.005 176.262 176.117 0.233 0.000 1.079 114 I CA 0.132 61.576 61.300 0.241 0.000 1.387 114 I CB 0.497 38.650 38.000 0.254 0.000 1.404 114 I HN 0.445 nan 8.210 nan 0.000 0.522 115 I N 4.905 125.612 120.570 0.229 0.000 3.264 115 I HA 0.742 4.911 4.170 -0.001 0.000 0.315 115 I C -0.523 175.696 176.117 0.170 0.000 1.154 115 I CA -0.765 60.629 61.300 0.157 0.000 0.962 115 I CB 2.019 40.043 38.000 0.041 0.000 1.265 115 I HN 0.427 nan 8.210 nan 0.000 0.463 116 R N -0.124 120.450 120.500 0.125 0.000 2.829 116 R HA 0.376 4.715 4.340 -0.001 0.000 0.267 116 R C -1.185 175.190 176.300 0.126 0.000 1.051 116 R CA -0.989 55.172 56.100 0.102 0.000 0.927 116 R CB 1.407 31.778 30.300 0.120 0.000 1.292 116 R HN 0.786 nan 8.270 nan 0.000 0.445 117 E N 0.713 121.001 120.200 0.147 0.000 2.183 117 E HA -0.167 4.182 4.350 -0.001 0.000 0.196 117 E C -2.427 174.361 176.600 0.313 0.000 1.364 117 E CA 0.470 57.039 56.400 0.282 0.000 0.700 117 E CB -1.045 28.836 29.700 0.302 0.000 1.106 117 E HN 0.220 nan 8.360 nan 0.000 0.347 118 P HA 0.391 nan 4.420 nan 0.000 0.274 118 P C -0.246 177.065 177.300 0.018 0.000 1.246 118 P CA -0.207 62.995 63.100 0.171 0.000 0.795 118 P CB 0.542 32.422 31.700 0.300 0.000 1.006 119 F N -1.946 117.791 119.950 -0.356 0.000 2.765 119 F HA 0.588 5.114 4.527 -0.001 0.000 0.313 119 F C -2.174 173.427 175.800 -0.331 0.000 1.136 119 F CA -1.151 56.210 58.000 -1.065 0.000 0.952 119 F CB 0.185 38.703 39.000 -0.802 0.000 1.268 119 F HN 0.063 nan 8.300 nan 0.000 0.441 120 I N 2.410 122.824 120.570 -0.259 0.000 2.569 120 I HA 0.878 5.048 4.170 -0.001 0.000 0.296 120 I C -0.469 175.732 176.117 0.139 0.000 1.028 120 I CA -1.061 60.116 61.300 -0.205 0.000 1.082 120 I CB 2.008 39.505 38.000 -0.838 0.000 1.264 120 I HN 1.024 nan 8.210 nan 0.000 0.429 121 A N 4.436 127.480 122.820 0.372 0.000 2.475 121 A HA 0.849 5.169 4.320 -0.001 0.000 0.301 121 A C -1.424 176.527 177.584 0.612 0.000 1.059 121 A CA -0.430 51.935 52.037 0.547 0.000 0.710 121 A CB 1.601 21.028 19.000 0.712 0.000 1.288 121 A HN 0.746 nan 8.150 nan 0.000 0.408 122 c N 0.477 119.360 118.600 0.471 0.000 2.712 122 c HA 0.915 5.485 4.570 -0.001 0.000 0.308 122 c C 0.970 175.122 174.090 0.103 0.000 1.201 122 c CA -0.036 56.511 56.329 0.363 0.000 1.554 122 c CB 1.487 44.166 42.510 0.282 0.000 2.117 122 c HN 1.241 nan 8.230 nan 0.000 0.480 123 G N 1.410 110.178 108.800 -0.053 0.000 2.887 123 G HA2 0.609 4.569 3.960 -0.001 0.000 0.277 123 G HA3 0.609 4.569 3.960 -0.001 0.000 0.277 123 G C -2.093 172.647 174.900 -0.266 0.000 1.346 123 G CA -0.709 44.094 45.100 -0.496 0.000 1.058 123 G HN 0.422 nan 8.290 nan 0.000 0.535 124 P HA 0.028 nan 4.420 nan 0.000 0.223 124 P C 1.048 178.302 177.300 -0.077 0.000 1.151 124 P CA 1.279 64.300 63.100 -0.132 0.000 0.787 124 P CB 0.176 31.811 31.700 -0.109 0.000 0.788 125 K N -2.364 117.987 120.400 -0.082 0.000 2.425 125 K HA 0.281 4.601 4.320 -0.001 0.000 0.201 125 K C 0.721 177.337 176.600 0.027 0.000 1.128 125 K CA -0.135 56.143 56.287 -0.015 0.000 1.000 125 K CB 0.946 33.443 32.500 -0.005 0.000 0.961 125 K HN -0.041 nan 8.250 nan 0.000 0.555 126 E N 0.445 120.683 120.200 0.062 0.000 2.356 126 E HA 0.344 4.694 4.350 -0.001 0.000 0.275 126 E C -1.552 175.164 176.600 0.193 0.000 0.904 126 E CA -0.964 55.507 56.400 0.119 0.000 0.757 126 E CB 2.364 32.157 29.700 0.154 0.000 1.232 126 E HN 0.157 nan 8.360 nan 0.000 0.442 127 c N 3.153 121.835 118.600 0.136 0.000 2.322 127 c HA 0.483 5.053 4.570 -0.001 0.000 0.324 127 c C -0.278 173.820 174.090 0.015 0.000 1.284 127 c CA -0.671 55.746 56.329 0.146 0.000 1.606 127 c CB 0.351 42.931 42.510 0.116 0.000 2.251 127 c HN 0.512 nan 8.230 nan 0.000 0.502 128 K N 1.822 122.193 120.400 -0.049 0.000 2.182 128 K HA 0.315 4.635 4.320 -0.001 0.000 0.262 128 K C -0.392 175.903 176.600 -0.507 0.000 0.957 128 K CA -0.320 55.696 56.287 -0.453 0.000 0.842 128 K CB 1.119 33.018 32.500 -1.002 0.000 1.099 128 K HN 0.809 nan 8.250 nan 0.000 0.438 129 H N 4.074 122.766 119.070 -0.630 0.000 2.597 129 H HA 0.223 4.779 4.556 -0.000 0.000 0.303 129 H C -1.082 173.837 175.328 -0.682 0.000 1.057 129 H CA -0.736 55.009 56.048 -0.505 0.000 1.261 129 H CB 0.316 29.900 29.762 -0.297 0.000 1.397 129 H HN 0.345 nan 8.280 nan 0.000 0.461 130 F N 3.011 122.625 119.950 -0.560 0.000 2.432 130 F HA 0.631 5.158 4.527 -0.001 0.000 0.329 130 F C 0.272 175.648 175.800 -0.705 0.000 1.076 130 F CA -0.260 57.264 58.000 -0.794 0.000 1.018 130 F CB 1.873 39.998 39.000 -1.458 0.000 1.201 130 F HN 0.613 nan 8.300 nan 0.000 0.489 131 A N 1.615 124.281 122.820 -0.258 0.000 2.610 131 A HA 0.733 5.053 4.320 -0.001 0.000 0.291 131 A C -1.875 175.698 177.584 -0.017 0.000 1.086 131 A CA -0.800 51.164 52.037 -0.121 0.000 0.677 131 A CB 1.213 20.096 19.000 -0.195 0.000 1.278 131 A HN 0.680 nan 8.150 nan 0.000 0.414 132 L N 1.775 123.029 121.223 0.051 0.000 2.259 132 L HA 0.422 4.762 4.340 -0.001 0.000 0.288 132 L C 0.543 177.399 176.870 -0.023 0.000 1.051 132 L CA -0.288 54.575 54.840 0.038 0.000 0.824 132 L CB 1.203 43.316 42.059 0.089 0.000 1.206 132 L HN 0.788 nan 8.230 nan 0.000 0.429 133 T N 0.794 115.313 114.554 -0.057 0.000 2.913 133 T HA 0.183 4.533 4.350 -0.001 0.000 0.287 133 T C 0.913 175.623 174.700 0.017 0.000 1.008 133 T CA -0.269 61.809 62.100 -0.036 0.000 1.067 133 T CB 0.544 69.320 68.868 -0.153 0.000 0.996 133 T HN 0.495 nan 8.240 nan 0.000 0.513 134 H N 3.102 122.278 119.070 0.176 0.000 2.526 134 H HA 0.073 4.629 4.556 -0.001 0.000 0.274 134 H C -0.212 175.303 175.328 0.312 0.000 0.999 134 H CA 0.095 56.288 56.048 0.242 0.000 1.157 134 H CB -0.052 29.843 29.762 0.222 0.000 1.407 134 H HN 0.818 nan 8.280 nan 0.000 0.568 135 Y N -0.251 120.184 120.300 0.224 0.000 3.689 135 Y HA -0.240 4.310 4.550 -0.001 0.000 0.221 135 Y C -0.120 175.857 175.900 0.128 0.000 1.247 135 Y CA 0.287 58.495 58.100 0.181 0.000 1.671 135 Y CB -1.412 37.114 38.460 0.109 0.000 1.521 135 Y HN 0.374 nan 8.280 nan 0.000 0.632 136 A N -0.258 122.738 122.820 0.293 0.000 2.515 136 A HA 1.016 5.336 4.320 -0.001 0.000 0.296 136 A C -0.728 176.993 177.584 0.228 0.000 1.094 136 A CA -0.150 52.059 52.037 0.287 0.000 0.718 136 A CB 1.472 20.690 19.000 0.363 0.000 1.307 136 A HN 1.143 nan 8.150 nan 0.000 0.408 137 A N 0.102 123.052 122.820 0.216 0.000 2.430 137 A HA 0.796 5.115 4.320 -0.001 0.000 0.300 137 A C -0.758 176.928 177.584 0.171 0.000 1.124 137 A CA -0.554 51.573 52.037 0.149 0.000 0.766 137 A CB 1.489 20.543 19.000 0.090 0.000 1.328 137 A HN 0.818 nan 8.150 nan 0.000 0.424 138 Q N 1.134 120.969 119.800 0.058 0.000 2.322 138 Q HA 0.469 4.809 4.340 -0.001 0.000 0.265 138 Q C -2.650 173.333 176.000 -0.029 0.000 0.985 138 Q CA -2.108 53.668 55.803 -0.045 0.000 0.849 138 Q CB 2.090 30.532 28.738 -0.492 0.000 1.274 138 Q HN 0.527 nan 8.270 nan 0.000 0.449 139 P HA 0.380 nan 4.420 nan 0.000 0.282 139 P C -0.681 176.664 177.300 0.076 0.000 1.249 139 P CA 0.043 63.209 63.100 0.109 0.000 0.806 139 P CB 1.776 33.520 31.700 0.075 0.000 0.984 140 G N 0.003 108.796 108.800 -0.012 0.000 2.772 140 G HA2 0.545 4.504 3.960 -0.001 0.000 0.284 140 G HA3 0.545 4.504 3.960 -0.001 0.000 0.284 140 G C -0.253 174.311 174.900 -0.560 0.000 1.217 140 G CA -0.171 44.828 45.100 -0.168 0.000 0.831 140 G HN 0.479 nan 8.290 nan 0.000 0.523 141 G N -1.667 106.812 108.800 -0.534 0.000 3.581 141 G HA2 0.347 4.306 3.960 -0.001 0.000 0.248 141 G HA3 0.347 4.306 3.960 -0.001 0.000 0.248 141 G C -0.400 174.062 174.900 -0.731 0.000 1.037 141 G CA 0.108 44.788 45.100 -0.700 0.000 0.902 141 G HN 0.330 nan 8.290 nan 0.000 0.512 142 Y N 0.614 120.807 120.300 -0.179 0.000 2.669 142 Y HA 0.360 4.910 4.550 -0.001 0.000 0.302 142 Y C 1.135 177.128 175.900 0.154 0.000 1.000 142 Y CA -1.296 56.808 58.100 0.007 0.000 1.222 142 Y CB 0.078 38.578 38.460 0.067 0.000 1.209 142 Y HN 0.078 nan 8.280 nan 0.000 0.571 143 Y N -0.534 119.853 120.300 0.146 0.000 2.274 143 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 143 Y C 1.231 177.184 175.900 0.089 0.000 1.145 143 Y CA 0.048 58.233 58.100 0.142 0.000 1.203 143 Y CB -0.602 37.952 38.460 0.157 0.000 0.984 143 Y HN 0.232 nan 8.280 nan 0.000 0.533 144 N N 0.442 119.276 118.700 0.224 0.000 2.438 144 N HA 0.259 4.999 4.740 -0.001 0.000 0.267 144 N C 0.936 176.505 175.510 0.097 0.000 1.222 144 N CA 1.292 54.418 53.050 0.127 0.000 0.930 144 N CB 0.215 38.756 38.487 0.090 0.000 1.083 144 N HN 0.501 nan 8.380 nan 0.000 0.476 145 G N 1.811 110.631 108.800 0.033 0.000 2.184 145 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.206 145 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.206 145 G C 0.832 175.633 174.900 -0.164 0.000 0.995 145 G CA 0.460 45.556 45.100 -0.006 0.000 0.651 145 G HN 0.716 nan 8.290 nan 0.000 0.511 146 T N -2.085 112.323 114.554 -0.243 0.000 3.113 146 T HA 0.248 4.598 4.350 -0.001 0.000 0.256 146 T C 1.824 176.258 174.700 -0.443 0.000 1.131 146 T CA 1.011 62.710 62.100 -0.668 0.000 1.074 146 T CB 0.022 68.764 68.868 -0.209 0.000 0.944 146 T HN 0.325 nan 8.240 nan 0.000 0.516 147 R N 0.838 121.161 120.500 -0.295 0.000 2.297 147 R HA 0.252 4.592 4.340 -0.001 0.000 0.197 147 R C 1.455 177.638 176.300 -0.195 0.000 0.943 147 R CA 0.183 56.025 56.100 -0.431 0.000 1.038 147 R CB -0.073 29.986 30.300 -0.402 0.000 0.957 147 R HN 0.529 nan 8.270 nan 0.000 0.484 148 G N -0.147 108.602 108.800 -0.085 0.000 2.588 148 G HA2 0.018 3.978 3.960 -0.001 0.000 0.278 148 G HA3 0.018 3.978 3.960 -0.001 0.000 0.278 148 G C -0.133 174.860 174.900 0.155 0.000 1.307 148 G CA -0.349 44.766 45.100 0.025 0.000 1.016 148 G HN -0.006 nan 8.290 nan 0.000 0.503 149 D N -0.940 119.526 120.400 0.110 0.000 3.208 149 D HA 0.084 4.723 4.640 -0.001 0.000 0.281 149 D C 0.684 177.010 176.300 0.044 0.000 1.328 149 D CA 0.319 54.388 54.000 0.117 0.000 1.102 149 D CB 0.458 41.288 40.800 0.049 0.000 1.267 149 D HN 0.258 nan 8.370 nan 0.000 0.405 150 R N 1.691 122.078 120.500 -0.187 0.000 2.204 150 R HA 0.414 4.754 4.340 -0.001 0.000 0.341 150 R C -0.440 175.763 176.300 -0.161 0.000 1.035 150 R CA -0.341 55.472 56.100 -0.477 0.000 0.887 150 R CB 0.503 29.982 30.300 -1.368 0.000 1.114 150 R HN 0.220 nan 8.270 nan 0.000 0.473 151 N N -0.221 118.541 118.700 0.105 0.000 2.629 151 N HA 0.207 4.947 4.740 -0.001 0.000 0.279 151 N C -0.227 175.442 175.510 0.265 0.000 1.344 151 N CA -1.170 51.979 53.050 0.166 0.000 0.789 151 N CB 1.159 39.752 38.487 0.177 0.000 1.508 151 N HN 0.103 nan 8.380 nan 0.000 0.516 152 K N -0.413 120.103 120.400 0.194 0.000 2.504 152 K HA 0.178 4.498 4.320 -0.001 0.000 0.195 152 K C 0.605 177.309 176.600 0.173 0.000 1.036 152 K CA 0.728 57.117 56.287 0.171 0.000 0.984 152 K CB -0.315 32.249 32.500 0.107 0.000 0.788 152 K HN 0.460 nan 8.250 nan 0.000 0.488 153 L N -0.366 120.983 121.223 0.210 0.000 2.556 153 L HA 0.129 4.469 4.340 -0.001 0.000 0.226 153 L C 0.736 177.910 176.870 0.507 0.000 1.089 153 L CA -0.356 54.636 54.840 0.252 0.000 0.864 153 L CB 0.249 42.398 42.059 0.150 0.000 1.067 153 L HN -0.055 nan 8.230 nan 0.000 0.477 154 R N 0.284 121.009 120.500 0.375 0.000 2.583 154 R HA 0.066 4.406 4.340 -0.001 0.000 0.274 154 R C -1.021 175.482 176.300 0.339 0.000 0.998 154 R CA 0.688 56.972 56.100 0.306 0.000 1.081 154 R CB 0.017 30.447 30.300 0.216 0.000 0.940 154 R HN 0.056 nan 8.270 nan 0.000 0.413 155 H N 1.737 120.895 119.070 0.147 0.000 2.930 155 H HA 0.313 4.869 4.556 -0.001 0.000 0.371 155 H C -1.278 174.053 175.328 0.006 0.000 1.169 155 H CA -0.809 55.312 56.048 0.123 0.000 1.157 155 H CB 1.330 31.230 29.762 0.229 0.000 1.789 155 H HN 0.395 nan 8.280 nan 0.000 0.547 156 L N 3.960 125.251 121.223 0.113 0.000 2.367 156 L HA 0.411 4.751 4.340 -0.001 0.000 0.275 156 L C -0.818 176.084 176.870 0.052 0.000 1.129 156 L CA -0.019 54.879 54.840 0.096 0.000 0.839 156 L CB -0.379 41.756 42.059 0.127 0.000 1.133 156 L HN 0.607 nan 8.230 nan 0.000 0.453 157 I N 1.770 122.311 120.570 -0.049 0.000 3.074 157 I HA 0.935 5.105 4.170 -0.001 0.000 0.310 157 I C -0.560 175.470 176.117 -0.145 0.000 1.153 157 I CA -0.467 60.680 61.300 -0.255 0.000 0.993 157 I CB 2.144 39.742 38.000 -0.670 0.000 1.237 157 I HN 0.605 nan 8.210 nan 0.000 0.443 158 S N 2.087 117.620 115.700 -0.278 0.000 2.570 158 S HA 0.946 5.415 4.470 -0.001 0.000 0.270 158 S C -0.906 173.447 174.600 -0.413 0.000 1.149 158 S CA -0.174 57.755 58.200 -0.452 0.000 0.837 158 S CB 1.585 64.435 63.200 -0.584 0.000 1.124 158 S HN 1.913 nan 8.310 nan 0.000 0.465 159 V N -0.795 118.859 119.914 -0.432 0.000 3.130 159 V HA 0.696 4.816 4.120 -0.001 0.000 0.310 159 V C -0.381 175.540 176.094 -0.288 0.000 1.158 159 V CA -1.303 60.819 62.300 -0.297 0.000 1.029 159 V CB 1.520 33.211 31.823 -0.220 0.000 1.057 159 V HN 1.254 nan 8.190 nan 0.000 0.436 160 K N 1.635 121.917 120.400 -0.197 0.000 2.401 160 K HA 0.290 4.609 4.320 -0.001 0.000 0.278 160 K C -0.309 176.227 176.600 -0.106 0.000 1.018 160 K CA -0.526 55.670 56.287 -0.151 0.000 0.981 160 K CB 0.878 33.321 32.500 -0.095 0.000 0.933 160 K HN 0.780 nan 8.250 nan 0.000 0.477 161 L N 4.853 126.020 121.223 -0.093 0.000 2.601 161 L HA 0.060 4.400 4.340 -0.001 0.000 0.277 161 L C 1.000 177.849 176.870 -0.035 0.000 1.219 161 L CA 2.229 57.033 54.840 -0.059 0.000 0.915 161 L CB 0.133 42.150 42.059 -0.069 0.000 1.160 161 L HN 1.017 nan 8.230 nan 0.000 0.494 162 G N 2.762 111.549 108.800 -0.021 0.000 2.255 162 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.196 162 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.196 162 G C 0.143 175.039 174.900 -0.007 0.000 0.998 162 G CA -0.253 44.840 45.100 -0.010 0.000 0.656 162 G HN 0.521 nan 8.290 nan 0.000 0.490 163 K N 1.100 121.490 120.400 -0.016 0.000 2.159 163 K HA 0.559 4.878 4.320 -0.001 0.000 0.266 163 K C 0.491 177.081 176.600 -0.016 0.000 0.975 163 K CA -0.930 55.336 56.287 -0.035 0.000 0.865 163 K CB 1.675 34.134 32.500 -0.069 0.000 1.087 163 K HN 0.127 nan 8.250 nan 0.000 0.446 164 I N 4.920 125.474 120.570 -0.027 0.000 2.587 164 I HA 0.014 4.184 4.170 -0.001 0.000 0.284 164 I C -1.865 174.205 176.117 -0.078 0.000 1.134 164 I CA -2.245 59.045 61.300 -0.016 0.000 1.410 164 I CB -0.075 37.908 38.000 -0.028 0.000 1.392 164 I HN 0.139 nan 8.210 nan 0.000 0.545 165 P HA 0.140 nan 4.420 nan 0.000 0.268 165 P C -0.204 177.001 177.300 -0.158 0.000 1.541 165 P CA -0.128 62.868 63.100 -0.172 0.000 1.093 165 P CB -0.134 31.411 31.700 -0.258 0.000 1.551 166 T N -1.532 112.942 114.554 -0.133 0.000 2.919 166 T HA 0.310 4.660 4.350 -0.001 0.000 0.282 166 T C 1.378 176.031 174.700 -0.078 0.000 1.020 166 T CA -0.731 61.306 62.100 -0.105 0.000 0.994 166 T CB 0.410 69.218 68.868 -0.099 0.000 1.180 166 T HN -0.084 nan 8.240 nan 0.000 0.566 167 V N 1.117 121.009 119.914 -0.037 0.000 2.255 167 V HA -0.164 3.955 4.120 -0.001 0.000 0.247 167 V C 2.729 178.834 176.094 0.018 0.000 1.051 167 V CA 2.123 64.433 62.300 0.017 0.000 1.018 167 V CB -0.954 30.878 31.823 0.015 0.000 0.641 167 V HN 0.913 nan 8.190 nan 0.000 0.445 168 E N -0.281 119.903 120.200 -0.026 0.000 2.158 168 E HA -0.141 4.209 4.350 -0.001 0.000 0.191 168 E C 2.047 178.616 176.600 -0.053 0.000 0.982 168 E CA 0.860 57.238 56.400 -0.037 0.000 0.823 168 E CB -0.187 29.483 29.700 -0.049 0.000 0.766 168 E HN 0.515 nan 8.360 nan 0.000 0.468 169 N N 0.793 119.448 118.700 -0.075 0.000 2.171 169 N HA -0.032 4.708 4.740 -0.001 0.000 0.184 169 N C 0.480 175.917 175.510 -0.120 0.000 1.021 169 N CA 0.414 53.406 53.050 -0.097 0.000 0.854 169 N CB -0.052 38.369 38.487 -0.110 0.000 0.994 169 N HN -0.084 nan 8.380 nan 0.000 0.426 170 S N 0.508 116.127 115.700 -0.136 0.000 2.569 170 S HA 0.111 4.581 4.470 -0.001 0.000 0.274 170 S C 0.416 174.930 174.600 -0.144 0.000 1.353 170 S CA -0.211 57.866 58.200 -0.205 0.000 1.023 170 S CB 0.953 63.974 63.200 -0.299 0.000 0.876 170 S HN 0.232 nan 8.310 nan 0.000 0.540 171 I N 1.294 121.712 120.570 -0.253 0.000 2.509 171 I HA 0.491 4.661 4.170 -0.001 0.000 0.293 171 I C -1.440 174.465 176.117 -0.355 0.000 1.020 171 I CA -1.045 60.113 61.300 -0.236 0.000 1.088 171 I CB 0.872 38.657 38.000 -0.357 0.000 1.267 171 I HN 0.486 nan 8.210 nan 0.000 0.430 172 F N 6.494 126.217 119.950 -0.379 0.000 2.411 172 F HA 0.332 4.858 4.527 -0.000 0.000 0.355 172 F C 1.264 176.897 175.800 -0.278 0.000 1.117 172 F CA -0.378 57.464 58.000 -0.264 0.000 1.139 172 F CB 0.708 39.603 39.000 -0.175 0.000 1.120 172 F HN 0.552 nan 8.300 nan 0.000 0.493 173 H N 3.653 122.753 119.070 0.050 0.000 2.370 173 H HA 0.211 4.766 4.556 -0.001 0.000 0.304 173 H C 0.413 175.786 175.328 0.074 0.000 1.055 173 H CA 1.225 57.216 56.048 -0.096 0.000 1.373 173 H CB 0.604 30.170 29.762 -0.327 0.000 1.423 173 H HN 0.582 nan 8.280 nan 0.000 0.533 174 M N -1.494 118.276 119.600 0.283 0.000 2.755 174 M HA 0.555 5.035 4.480 -0.001 0.000 0.276 174 M C -1.680 174.550 176.300 -0.118 0.000 1.129 174 M CA -0.927 54.505 55.300 0.221 0.000 0.832 174 M CB 2.133 34.885 32.600 0.253 0.000 1.700 174 M HN -0.080 nan 8.290 nan 0.000 0.518 175 A N 1.724 124.294 122.820 -0.417 0.000 2.488 175 A HA 0.741 5.061 4.320 -0.001 0.000 0.249 175 A C 0.003 177.373 177.584 -0.358 0.000 1.083 175 A CA 0.472 52.032 52.037 -0.795 0.000 0.768 175 A CB -0.478 18.248 19.000 -0.458 0.000 1.017 175 A HN 1.769 nan 8.150 nan 0.000 0.496 176 A N 2.607 125.260 122.820 -0.277 0.000 2.577 176 A HA 0.608 4.928 4.320 -0.001 0.000 0.297 176 A C -0.138 177.395 177.584 -0.086 0.000 1.060 176 A CA -0.348 51.542 52.037 -0.244 0.000 0.697 176 A CB 0.622 19.538 19.000 -0.139 0.000 1.281 176 A HN 1.486 nan 8.150 nan 0.000 0.402 177 W N 1.183 122.490 121.300 0.012 0.000 3.005 177 W HA 0.533 5.193 4.660 -0.001 0.000 0.374 177 W C -0.012 176.532 176.519 0.042 0.000 1.076 177 W CA 0.298 57.656 57.345 0.021 0.000 1.794 177 W CB 0.134 29.611 29.460 0.028 0.000 1.113 177 W HN 0.811 nan 8.180 nan 0.000 0.584 178 S N 0.480 116.258 115.700 0.130 0.000 2.543 178 S HA 0.731 5.201 4.470 -0.001 0.000 0.271 178 S C -0.592 174.016 174.600 0.014 0.000 1.148 178 S CA -0.015 58.276 58.200 0.151 0.000 0.914 178 S CB 1.472 64.798 63.200 0.211 0.000 1.096 178 S HN 0.288 nan 8.310 nan 0.000 0.471 179 G N 1.108 109.929 108.800 0.036 0.000 2.725 179 G HA2 0.811 4.770 3.960 -0.001 0.000 0.288 179 G HA3 0.811 4.770 3.960 -0.001 0.000 0.288 179 G C -1.105 173.705 174.900 -0.150 0.000 1.399 179 G CA -0.320 44.787 45.100 0.012 0.000 0.859 179 G HN 1.165 nan 8.290 nan 0.000 0.479 180 S N -1.965 113.657 115.700 -0.131 0.000 2.627 180 S HA 0.863 5.333 4.470 -0.001 0.000 0.268 180 S C -1.268 173.260 174.600 -0.120 0.000 1.130 180 S CA 0.497 58.492 58.200 -0.342 0.000 0.819 180 S CB 1.193 64.219 63.200 -0.291 0.000 1.100 180 S HN 2.447 nan 8.310 nan 0.000 0.465 181 A N 0.511 123.257 122.820 -0.123 0.000 2.608 181 A HA 0.862 5.182 4.320 -0.001 0.000 0.292 181 A C -0.925 176.681 177.584 0.038 0.000 1.066 181 A CA -0.145 51.798 52.037 -0.157 0.000 0.676 181 A CB 0.530 19.117 19.000 -0.688 0.000 1.277 181 A HN 2.291 nan 8.150 nan 0.000 0.413 182 c N -0.717 117.940 118.600 0.095 0.000 3.302 182 c HA 0.794 5.364 4.570 -0.001 0.000 0.347 182 c C -0.696 173.311 174.090 -0.140 0.000 1.218 182 c CA -0.781 55.602 56.329 0.089 0.000 1.234 182 c CB 0.338 42.876 42.510 0.047 0.000 1.551 182 c HN 1.288 nan 8.230 nan 0.000 0.501 183 H N 0.563 119.322 119.070 -0.517 0.000 2.472 183 H HA 0.583 5.138 4.556 -0.001 0.000 0.335 183 H C 0.450 175.610 175.328 -0.280 0.000 1.136 183 H CA 0.467 56.074 56.048 -0.734 0.000 1.264 183 H CB 1.419 30.487 29.762 -1.158 0.000 1.486 183 H HN 0.849 nan 8.280 nan 0.000 0.517 184 D N 1.612 121.871 120.400 -0.236 0.000 2.469 184 D HA 0.187 4.827 4.640 -0.001 0.000 0.215 184 D C 1.384 177.826 176.300 0.236 0.000 1.154 184 D CA 0.499 54.535 54.000 0.061 0.000 0.832 184 D CB 0.648 41.528 40.800 0.132 0.000 1.008 184 D HN 0.822 nan 8.370 nan 0.000 0.506 185 G N 0.926 109.909 108.800 0.305 0.000 2.349 185 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.213 185 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.213 185 G C 1.182 176.179 174.900 0.162 0.000 1.044 185 G CA 0.204 45.451 45.100 0.244 0.000 0.633 185 G HN 0.354 nan 8.290 nan 0.000 0.506 186 K N 0.163 120.548 120.400 -0.024 0.000 2.287 186 K HA 0.427 4.747 4.320 -0.001 0.000 0.199 186 K C 0.617 177.058 176.600 -0.266 0.000 1.061 186 K CA 1.052 57.259 56.287 -0.134 0.000 0.976 186 K CB 0.717 33.060 32.500 -0.261 0.000 0.898 186 K HN 0.353 nan 8.250 nan 0.000 0.492 187 E N -0.761 119.057 120.200 -0.637 0.000 2.388 187 E HA 0.146 4.496 4.350 -0.001 0.000 0.280 187 E C -1.925 174.073 176.600 -1.003 0.000 1.019 187 E CA -0.657 55.274 56.400 -0.781 0.000 0.806 187 E CB 0.525 29.779 29.700 -0.743 0.000 1.246 187 E HN 0.005 nan 8.360 nan 0.000 0.443 188 W N 2.098 123.007 121.300 -0.652 0.000 2.308 188 W HA 0.323 4.983 4.660 -0.001 0.000 0.324 188 W C 0.088 176.210 176.519 -0.661 0.000 1.387 188 W CA 0.098 57.084 57.345 -0.597 0.000 1.250 188 W CB 1.149 30.251 29.460 -0.597 0.000 1.257 188 W HN 0.216 nan 8.180 nan 0.000 0.554 189 T N 4.176 118.585 114.554 -0.241 0.000 2.767 189 T HA 0.339 4.689 4.350 -0.001 0.000 0.284 189 T C -1.097 173.415 174.700 -0.314 0.000 0.973 189 T CA -0.396 61.642 62.100 -0.105 0.000 0.996 189 T CB 0.272 69.170 68.868 0.050 0.000 0.927 189 T HN 0.060 nan 8.240 nan 0.000 0.456 190 Y N 2.283 122.607 120.300 0.040 0.000 2.341 190 Y HA 0.617 5.167 4.550 -0.001 0.000 0.338 190 Y C -0.109 175.758 175.900 -0.055 0.000 0.965 190 Y CA -1.230 56.827 58.100 -0.072 0.000 1.108 190 Y CB 0.824 39.192 38.460 -0.154 0.000 1.180 190 Y HN 0.455 nan 8.280 nan 0.000 0.458 191 I N 2.574 123.180 120.570 0.059 0.000 2.404 191 I HA 0.741 4.910 4.170 -0.001 0.000 0.293 191 I C 0.221 176.335 176.117 -0.004 0.000 0.992 191 I CA -0.202 61.103 61.300 0.009 0.000 1.149 191 I CB 1.973 39.944 38.000 -0.048 0.000 1.315 191 I HN 0.780 nan 8.210 nan 0.000 0.446 192 G N 5.059 113.841 108.800 -0.030 0.000 2.739 192 G HA2 0.587 4.547 3.960 -0.001 0.000 0.292 192 G HA3 0.587 4.547 3.960 -0.001 0.000 0.292 192 G C -1.703 173.080 174.900 -0.194 0.000 1.444 192 G CA -0.403 44.644 45.100 -0.088 0.000 1.144 192 G HN 0.307 nan 8.290 nan 0.000 0.550 193 V N 3.644 123.357 119.914 -0.335 0.000 2.370 193 V HA 0.601 4.720 4.120 -0.001 0.000 0.283 193 V C -0.477 174.946 176.094 -1.118 0.000 1.023 193 V CA -0.516 61.450 62.300 -0.557 0.000 0.857 193 V CB 1.244 32.746 31.823 -0.535 0.000 0.985 193 V HN 0.962 nan 8.190 nan 0.000 0.443 194 D N 3.094 122.945 120.400 -0.915 0.000 2.837 194 D HA 0.826 5.466 4.640 -0.001 0.000 0.294 194 D C 0.030 176.157 176.300 -0.289 0.000 1.158 194 D CA -0.061 53.311 54.000 -1.048 0.000 1.073 194 D CB 1.827 42.300 40.800 -0.545 0.000 1.419 194 D HN 1.085 nan 8.370 nan 0.000 0.584 195 G N -0.891 107.998 108.800 0.150 0.000 2.479 195 G HA2 0.147 4.106 3.960 -0.001 0.000 0.686 195 G HA3 0.147 4.106 3.960 -0.001 0.000 0.686 195 G C -2.952 172.175 174.900 0.379 0.000 1.295 195 G CA -0.524 44.710 45.100 0.223 0.000 0.922 195 G HN 0.641 nan 8.290 nan 0.000 0.582 196 P HA 0.208 nan 4.420 nan 0.000 0.271 196 P C 0.764 178.171 177.300 0.178 0.000 1.233 196 P CA 0.081 63.282 63.100 0.168 0.000 0.789 196 P CB 0.713 32.474 31.700 0.102 0.000 0.951 197 E N 0.609 120.853 120.200 0.073 0.000 2.110 197 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 197 E C 1.317 177.947 176.600 0.050 0.000 0.988 197 E CA 1.614 58.024 56.400 0.017 0.000 0.804 197 E CB -0.281 29.387 29.700 -0.054 0.000 0.745 197 E HN 0.653 nan 8.360 nan 0.000 0.458 198 N N -0.616 118.114 118.700 0.049 0.000 2.270 198 N HA -0.027 4.713 4.740 -0.001 0.000 0.198 198 N C 0.496 176.037 175.510 0.051 0.000 1.117 198 N CA 0.058 53.129 53.050 0.036 0.000 0.845 198 N CB 0.457 38.957 38.487 0.023 0.000 0.980 198 N HN -0.119 nan 8.380 nan 0.000 0.486 199 N N 0.272 119.023 118.700 0.085 0.000 2.704 199 N HA 0.156 4.895 4.740 -0.001 0.000 0.226 199 N C -0.894 174.695 175.510 0.132 0.000 1.368 199 N CA -0.135 52.973 53.050 0.096 0.000 1.385 199 N CB 0.308 38.843 38.487 0.079 0.000 1.500 199 N HN 0.354 nan 8.380 nan 0.000 0.580 200 A N 0.416 123.341 122.820 0.175 0.000 2.407 200 A HA 0.492 4.812 4.320 -0.001 0.000 0.257 200 A C -0.134 177.500 177.584 0.084 0.000 1.131 200 A CA 0.205 52.364 52.037 0.203 0.000 0.803 200 A CB 0.231 19.464 19.000 0.388 0.000 1.083 200 A HN 0.523 nan 8.150 nan 0.000 0.512 201 L N -0.556 120.652 121.223 -0.025 0.000 2.580 201 L HA 0.514 4.854 4.340 -0.001 0.000 0.266 201 L C -1.020 175.768 176.870 -0.137 0.000 0.955 201 L CA -0.241 54.549 54.840 -0.083 0.000 0.886 201 L CB 1.571 43.575 42.059 -0.093 0.000 1.263 201 L HN 0.734 nan 8.230 nan 0.000 0.406 202 L N 5.089 126.265 121.223 -0.077 0.000 2.331 202 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 202 L C -0.710 176.129 176.870 -0.053 0.000 1.106 202 L CA 0.098 54.897 54.840 -0.068 0.000 0.824 202 L CB 0.313 42.378 42.059 0.010 0.000 1.142 202 L HN 0.649 nan 8.230 nan 0.000 0.443 203 K N 6.224 126.595 120.400 -0.048 0.000 2.318 203 K HA 0.631 4.951 4.320 -0.001 0.000 0.249 203 K C -1.324 175.303 176.600 0.046 0.000 0.942 203 K CA -0.690 55.603 56.287 0.011 0.000 0.808 203 K CB 2.503 35.023 32.500 0.033 0.000 1.189 203 K HN 0.493 nan 8.250 nan 0.000 0.428 204 I N 1.779 122.399 120.570 0.083 0.000 2.498 204 I HA 0.322 4.492 4.170 -0.001 0.000 0.290 204 I C -0.763 175.421 176.117 0.112 0.000 1.032 204 I CA -0.716 60.633 61.300 0.081 0.000 1.073 204 I CB 2.066 40.092 38.000 0.043 0.000 1.251 204 I HN 0.425 nan 8.210 nan 0.000 0.426 205 K N 5.396 125.861 120.400 0.108 0.000 2.426 205 K HA 0.398 4.717 4.320 -0.001 0.000 0.254 205 K C -1.914 174.820 176.600 0.224 0.000 0.936 205 K CA -0.634 55.675 56.287 0.037 0.000 0.801 205 K CB 1.656 34.069 32.500 -0.146 0.000 1.139 205 K HN 0.513 nan 8.250 nan 0.000 0.424 206 Y N 4.640 124.962 120.300 0.036 0.000 2.478 206 Y HA 0.344 4.894 4.550 -0.001 0.000 0.329 206 Y C 0.592 176.554 175.900 0.104 0.000 0.967 206 Y CA 0.741 58.871 58.100 0.049 0.000 1.255 206 Y CB 0.868 39.340 38.460 0.019 0.000 1.103 206 Y HN 1.018 nan 8.280 nan 0.000 0.497 207 G N 4.771 113.561 108.800 -0.016 0.000 2.574 207 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.301 207 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.301 207 G C 0.925 175.928 174.900 0.172 0.000 1.166 207 G CA 0.676 45.833 45.100 0.095 0.000 0.971 207 G HN 0.489 nan 8.290 nan 0.000 0.542 208 E N 1.447 121.691 120.200 0.073 0.000 2.340 208 E HA 0.407 4.757 4.350 -0.001 0.000 0.194 208 E C 1.559 178.142 176.600 -0.028 0.000 0.996 208 E CA 0.843 57.258 56.400 0.026 0.000 0.869 208 E CB 0.048 29.777 29.700 0.048 0.000 0.835 208 E HN 0.939 nan 8.360 nan 0.000 0.493 209 A N 1.033 123.867 122.820 0.023 0.000 2.328 209 A HA 0.342 4.662 4.320 -0.001 0.000 0.284 209 A C -0.848 176.717 177.584 -0.032 0.000 1.160 209 A CA -0.349 51.723 52.037 0.057 0.000 0.818 209 A CB -0.152 18.927 19.000 0.132 0.000 1.087 209 A HN 0.002 nan 8.150 nan 0.000 0.504 210 Y N 1.825 122.193 120.300 0.114 0.000 2.436 210 Y HA 0.233 4.783 4.550 -0.001 0.000 0.336 210 Y C 1.725 177.675 175.900 0.083 0.000 1.049 210 Y CA 0.799 58.957 58.100 0.097 0.000 1.294 210 Y CB 0.844 39.343 38.460 0.066 0.000 1.179 210 Y HN 0.793 nan 8.280 nan 0.000 0.520 211 T N -2.434 112.224 114.554 0.174 0.000 2.969 211 T HA 0.220 4.570 4.350 -0.001 0.000 0.250 211 T C -0.027 174.717 174.700 0.074 0.000 1.021 211 T CA 0.099 62.263 62.100 0.108 0.000 1.003 211 T CB 0.569 69.477 68.868 0.068 0.000 1.040 211 T HN 0.505 nan 8.240 nan 0.000 0.492 212 D N 0.351 120.798 120.400 0.079 0.000 2.742 212 D HA 0.426 5.066 4.640 -0.001 0.000 0.262 212 D C -1.469 174.857 176.300 0.044 0.000 1.240 212 D CA -0.025 54.005 54.000 0.051 0.000 0.752 212 D CB 1.991 42.808 40.800 0.027 0.000 1.290 212 D HN 0.343 nan 8.370 nan 0.000 0.420 213 T N -1.682 112.884 114.554 0.021 0.000 2.843 213 T HA 0.677 5.026 4.350 -0.001 0.000 0.302 213 T C -1.611 173.093 174.700 0.007 0.000 1.232 213 T CA -0.636 61.449 62.100 -0.025 0.000 1.009 213 T CB 1.645 70.428 68.868 -0.141 0.000 1.254 213 T HN 0.332 nan 8.240 nan 0.000 0.504 214 Y N 0.698 120.897 120.300 -0.167 0.000 2.477 214 Y HA 0.542 5.092 4.550 -0.000 0.000 0.347 214 Y C -0.262 175.544 175.900 -0.157 0.000 0.981 214 Y CA -0.811 57.232 58.100 -0.094 0.000 1.033 214 Y CB 1.716 40.167 38.460 -0.016 0.000 1.245 214 Y HN 0.818 nan 8.280 nan 0.000 0.455 215 H N 2.126 121.028 119.070 -0.280 0.000 2.483 215 H HA 0.204 4.759 4.556 -0.001 0.000 0.338 215 H C -0.223 175.122 175.328 0.028 0.000 1.152 215 H CA -0.480 55.507 56.048 -0.102 0.000 1.264 215 H CB 2.053 31.737 29.762 -0.131 0.000 1.510 215 H HN 0.603 nan 8.280 nan 0.000 0.530 216 S N 1.430 117.246 115.700 0.193 0.000 2.563 216 S HA -0.074 4.395 4.470 -0.001 0.000 0.294 216 S C 0.573 175.263 174.600 0.149 0.000 1.279 216 S CA 0.055 58.332 58.200 0.128 0.000 1.069 216 S CB -0.144 63.100 63.200 0.074 0.000 0.828 216 S HN 0.657 nan 8.310 nan 0.000 0.497 217 Y N 2.305 122.672 120.300 0.112 0.000 2.423 217 Y HA 0.657 5.207 4.550 -0.001 0.000 0.257 217 Y C 1.092 177.035 175.900 0.072 0.000 1.087 217 Y CA 0.042 58.196 58.100 0.090 0.000 1.258 217 Y CB -0.162 38.384 38.460 0.144 0.000 1.237 217 Y HN 0.590 nan 8.280 nan 0.000 0.517 218 A N 0.540 123.167 122.820 -0.321 0.000 2.594 218 A HA 0.267 4.587 4.320 -0.001 0.000 0.287 218 A C 0.278 177.806 177.584 -0.092 0.000 1.227 218 A CA -0.227 51.730 52.037 -0.134 0.000 0.952 218 A CB -1.138 17.763 19.000 -0.165 0.000 1.161 218 A HN 0.508 nan 8.150 nan 0.000 0.524 219 N N 0.782 119.441 118.700 -0.068 0.000 2.685 219 N HA -0.209 4.531 4.740 -0.001 0.000 0.251 219 N C -0.357 175.137 175.510 -0.026 0.000 1.020 219 N CA 1.091 54.127 53.050 -0.024 0.000 0.762 219 N CB -0.834 37.654 38.487 0.001 0.000 0.958 219 N HN 0.479 nan 8.380 nan 0.000 0.539 220 N N 0.765 119.433 118.700 -0.053 0.000 2.675 220 N HA 0.299 5.039 4.740 -0.001 0.000 0.254 220 N C -0.927 174.565 175.510 -0.029 0.000 1.224 220 N CA -0.518 52.510 53.050 -0.036 0.000 0.777 220 N CB 0.198 38.663 38.487 -0.037 0.000 1.256 220 N HN 0.261 nan 8.380 nan 0.000 0.531 221 I N 1.022 121.601 120.570 0.015 0.000 7.533 221 I HA -0.322 3.848 4.170 -0.001 0.000 0.126 221 I C -0.234 175.958 176.117 0.126 0.000 1.830 221 I CA -0.007 61.337 61.300 0.074 0.000 2.068 221 I CB -0.637 37.349 38.000 -0.023 0.000 3.648 221 I HN 0.372 nan 8.210 nan 0.000 0.179 222 L N 5.870 127.195 121.223 0.169 0.000 2.534 222 L HA 0.294 4.633 4.340 -0.001 0.000 0.271 222 L C 0.670 177.671 176.870 0.217 0.000 1.178 222 L CA 0.998 55.908 54.840 0.117 0.000 0.907 222 L CB 0.266 42.388 42.059 0.105 0.000 1.164 222 L HN 0.327 nan 8.230 nan 0.000 0.482 223 R N 2.654 123.239 120.500 0.142 0.000 2.803 223 R HA 0.670 5.010 4.340 -0.001 0.000 0.276 223 R C -0.344 175.989 176.300 0.055 0.000 0.978 223 R CA -0.465 55.728 56.100 0.155 0.000 0.939 223 R CB 2.067 32.450 30.300 0.138 0.000 1.179 223 R HN 0.732 nan 8.270 nan 0.000 0.472 224 T N -0.824 113.748 114.554 0.031 0.000 2.718 224 T HA 0.149 4.499 4.350 -0.001 0.000 0.267 224 T C 0.747 175.411 174.700 -0.060 0.000 0.957 224 T CA -0.397 61.675 62.100 -0.045 0.000 1.025 224 T CB 1.328 70.146 68.868 -0.084 0.000 1.355 224 T HN 0.584 nan 8.240 nan 0.000 0.572 225 Q N -0.243 119.481 119.800 -0.126 0.000 2.181 225 Q HA -0.093 4.247 4.340 -0.001 0.000 0.205 225 Q C 0.194 176.107 176.000 -0.144 0.000 0.980 225 Q CA 1.474 57.194 55.803 -0.139 0.000 0.862 225 Q CB -0.057 28.577 28.738 -0.174 0.000 0.905 225 Q HN 0.666 nan 8.270 nan 0.000 0.429 226 E N -1.031 119.051 120.200 -0.196 0.000 3.496 226 E HA -0.175 4.175 4.350 -0.001 0.000 0.300 226 E C -1.111 175.168 176.600 -0.536 0.000 0.877 226 E CA 1.032 57.316 56.400 -0.193 0.000 1.050 226 E CB -1.303 28.463 29.700 0.111 0.000 1.532 226 E HN 0.474 nan 8.360 nan 0.000 0.447 227 S N -2.850 112.371 115.700 -0.798 0.000 2.643 227 S HA 0.799 5.268 4.470 -0.001 0.000 0.270 227 S C -0.106 174.093 174.600 -0.669 0.000 1.166 227 S CA -0.882 56.763 58.200 -0.926 0.000 0.815 227 S CB 1.326 64.425 63.200 -0.169 0.000 1.139 227 S HN 0.694 nan 8.310 nan 0.000 0.472 228 A N 0.645 123.337 122.820 -0.213 0.000 2.584 228 A HA 0.393 4.713 4.320 -0.001 0.000 0.239 228 A C 1.003 178.579 177.584 -0.012 0.000 1.043 228 A CA 0.107 52.166 52.037 0.038 0.000 0.756 228 A CB -1.571 17.582 19.000 0.255 0.000 0.963 228 A HN 1.604 nan 8.150 nan 0.000 0.511 229 c N 1.989 120.582 118.600 -0.012 0.000 2.641 229 c HA 0.600 5.170 4.570 -0.001 0.000 0.318 229 c C 0.324 174.440 174.090 0.045 0.000 1.490 229 c CA -1.318 55.013 56.329 0.003 0.000 2.260 229 c CB 0.052 42.554 42.510 -0.013 0.000 2.103 229 c HN 0.802 nan 8.230 nan 0.000 0.641 230 N N -0.298 118.427 118.700 0.042 0.000 2.480 230 N HA 0.399 5.139 4.740 -0.001 0.000 0.289 230 N C -1.600 174.066 175.510 0.259 0.000 1.073 230 N CA -0.122 52.968 53.050 0.067 0.000 0.885 230 N CB 1.731 39.990 38.487 -0.381 0.000 1.421 230 N HN 0.753 nan 8.380 nan 0.000 0.503 231 c N 2.551 121.354 118.600 0.338 0.000 2.355 231 c HA 0.661 5.230 4.570 -0.001 0.000 0.332 231 c C 0.575 174.760 174.090 0.158 0.000 1.255 231 c CA -0.865 55.588 56.329 0.208 0.000 1.792 231 c CB -0.080 42.448 42.510 0.030 0.000 2.300 231 c HN 0.687 nan 8.230 nan 0.000 0.515 232 I N 1.994 122.586 120.570 0.036 0.000 2.512 232 I HA 0.586 4.756 4.170 -0.001 0.000 0.287 232 I C 0.798 176.643 176.117 -0.452 0.000 1.069 232 I CA 0.539 61.669 61.300 -0.284 0.000 1.056 232 I CB 1.298 39.203 38.000 -0.159 0.000 1.229 232 I HN 0.971 nan 8.210 nan 0.000 0.429 233 G N 4.714 112.959 108.800 -0.926 0.000 2.321 233 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.287 233 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.287 233 G C 1.038 175.318 174.900 -1.033 0.000 1.018 233 G CA 0.507 45.149 45.100 -0.764 0.000 0.855 233 G HN 2.043 nan 8.290 nan 0.000 0.507 234 G N -1.532 106.632 108.800 -1.060 0.000 2.179 234 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.260 234 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.260 234 G C 0.103 174.483 174.900 -0.866 0.000 0.977 234 G CA 0.421 44.563 45.100 -1.597 0.000 0.641 234 G HN 1.099 nan 8.290 nan 0.000 0.533 235 N N 0.594 118.965 118.700 -0.550 0.000 2.485 235 N HA 0.424 5.164 4.740 -0.001 0.000 0.243 235 N C 0.010 175.328 175.510 -0.320 0.000 0.987 235 N CA 0.001 52.790 53.050 -0.435 0.000 0.940 235 N CB 1.031 39.291 38.487 -0.378 0.000 1.122 235 N HN 0.248 nan 8.380 nan 0.000 0.509 236 c N 2.767 121.177 118.600 -0.317 0.000 2.415 236 c HA 0.366 4.936 4.570 -0.001 0.000 0.369 236 c C 0.203 174.127 174.090 -0.276 0.000 1.279 236 c CA -0.683 55.544 56.329 -0.169 0.000 1.886 236 c CB -1.550 40.896 42.510 -0.107 0.000 2.468 236 c HN 0.521 nan 8.230 nan 0.000 0.553 237 Y N 2.488 122.761 120.300 -0.046 0.000 2.360 237 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 237 Y C -0.007 175.918 175.900 0.041 0.000 1.039 237 Y CA -0.720 57.370 58.100 -0.017 0.000 1.109 237 Y CB 1.171 39.592 38.460 -0.066 0.000 1.201 237 Y HN 0.548 nan 8.280 nan 0.000 0.458 238 L N 4.962 126.322 121.223 0.227 0.000 2.470 238 L HA 0.472 4.812 4.340 -0.001 0.000 0.268 238 L C -0.996 175.818 176.870 -0.094 0.000 0.964 238 L CA -0.791 54.087 54.840 0.063 0.000 0.839 238 L CB 1.637 43.657 42.059 -0.065 0.000 1.276 238 L HN 0.700 nan 8.230 nan 0.000 0.403 239 M N 6.299 125.697 119.600 -0.336 0.000 2.238 239 M HA 0.434 4.913 4.480 -0.001 0.000 0.347 239 M C -0.900 175.155 176.300 -0.409 0.000 1.173 239 M CA -0.086 54.720 55.300 -0.824 0.000 1.147 239 M CB 0.489 32.632 32.600 -0.762 0.000 1.547 239 M HN 0.712 nan 8.290 nan 0.000 0.455 240 I N 0.906 121.252 120.570 -0.373 0.000 2.769 240 I HA 0.666 4.835 4.170 -0.001 0.000 0.298 240 I C -0.940 175.147 176.117 -0.050 0.000 1.128 240 I CA -0.594 60.616 61.300 -0.150 0.000 1.031 240 I CB 2.516 40.466 38.000 -0.084 0.000 1.235 240 I HN 0.550 nan 8.210 nan 0.000 0.423 241 T N 1.910 116.477 114.554 0.022 0.000 2.896 241 T HA 0.497 4.847 4.350 -0.001 0.000 0.297 241 T C -1.852 172.842 174.700 -0.009 0.000 1.108 241 T CA -0.222 61.912 62.100 0.058 0.000 1.004 241 T CB 1.800 70.659 68.868 -0.016 0.000 1.159 241 T HN 0.825 nan 8.240 nan 0.000 0.499 242 D N -0.045 120.283 120.400 -0.121 0.000 2.947 242 D HA 0.668 5.307 4.640 -0.001 0.000 0.224 242 D C -0.349 175.816 176.300 -0.225 0.000 1.230 242 D CA 0.530 54.334 54.000 -0.327 0.000 0.871 242 D CB 1.852 42.036 40.800 -1.027 0.000 1.671 242 D HN 1.045 nan 8.370 nan 0.000 0.507 243 G N 0.694 109.401 108.800 -0.155 0.000 2.359 243 G HA2 0.283 4.242 3.960 -0.001 0.000 0.314 243 G HA3 0.283 4.242 3.960 -0.001 0.000 0.314 243 G C -0.856 174.006 174.900 -0.065 0.000 1.364 243 G CA -0.292 44.746 45.100 -0.103 0.000 0.978 243 G HN 0.431 nan 8.290 nan 0.000 0.615 244 S N -0.714 114.971 115.700 -0.024 0.000 2.573 244 S HA 0.494 4.964 4.470 -0.001 0.000 0.277 244 S C 1.807 176.442 174.600 0.059 0.000 1.346 244 S CA 0.972 59.179 58.200 0.011 0.000 1.034 244 S CB 0.921 64.135 63.200 0.024 0.000 0.879 244 S HN 2.065 nan 8.310 nan 0.000 0.528 245 A N 2.870 125.727 122.820 0.062 0.000 2.168 245 A HA 0.143 4.462 4.320 -0.001 0.000 0.215 245 A C 1.472 179.097 177.584 0.069 0.000 1.152 245 A CA 1.073 53.175 52.037 0.109 0.000 0.716 245 A CB -0.182 18.846 19.000 0.047 0.000 0.794 245 A HN 0.736 nan 8.150 nan 0.000 0.465 246 S N -1.557 114.151 115.700 0.014 0.000 2.937 246 S HA 0.508 4.978 4.470 -0.001 0.000 0.252 246 S C 0.558 175.092 174.600 -0.110 0.000 1.022 246 S CA 0.023 58.169 58.200 -0.090 0.000 1.079 246 S CB 0.654 63.812 63.200 -0.070 0.000 1.035 246 S HN 0.803 nan 8.310 nan 0.000 0.594 247 G N 1.121 109.924 108.800 0.006 0.000 2.896 247 G HA2 0.515 4.475 3.960 -0.001 0.000 0.247 247 G HA3 0.515 4.475 3.960 -0.001 0.000 0.247 247 G C -1.297 173.773 174.900 0.284 0.000 1.187 247 G CA -0.749 44.412 45.100 0.101 0.000 0.837 247 G HN 0.131 nan 8.290 nan 0.000 0.559 248 I N 1.822 122.536 120.570 0.241 0.000 2.598 248 I HA 0.284 4.454 4.170 -0.001 0.000 0.284 248 I C 0.082 176.200 176.117 0.002 0.000 1.140 248 I CA 0.443 61.852 61.300 0.182 0.000 1.420 248 I CB 0.544 38.616 38.000 0.120 0.000 1.387 248 I HN 0.129 nan 8.210 nan 0.000 0.553 249 S N 5.362 120.955 115.700 -0.178 0.000 2.128 249 S HA 0.128 4.598 4.470 -0.001 0.000 0.157 249 S C 0.174 174.685 174.600 -0.148 0.000 1.650 249 S CA -0.630 57.380 58.200 -0.317 0.000 1.269 249 S CB 0.024 62.737 63.200 -0.811 0.000 1.227 249 S HN 0.598 nan 8.310 nan 0.000 0.405 250 E N 2.231 122.444 120.200 0.022 0.000 2.383 250 E HA 0.089 4.439 4.350 -0.001 0.000 0.257 250 E C 0.645 177.350 176.600 0.175 0.000 1.079 250 E CA -0.240 56.224 56.400 0.106 0.000 0.934 250 E CB 0.186 29.972 29.700 0.144 0.000 0.978 250 E HN 0.721 nan 8.360 nan 0.000 0.462 251 C N 3.719 123.084 119.300 0.108 0.000 2.470 251 C HA 0.684 5.144 4.460 -0.001 0.000 0.350 251 C C 0.142 175.168 174.990 0.061 0.000 1.341 251 C CA -0.717 58.349 59.018 0.080 0.000 2.440 251 C CB 0.522 28.236 27.740 -0.043 0.000 2.295 251 C HN 0.874 nan 8.230 nan 0.000 0.645 252 R N -0.425 120.035 120.500 -0.066 0.000 2.739 252 R HA 0.656 4.996 4.340 -0.001 0.000 0.271 252 R C -1.805 174.305 176.300 -0.317 0.000 1.010 252 R CA -0.411 55.619 56.100 -0.116 0.000 0.897 252 R CB 1.685 31.864 30.300 -0.201 0.000 1.236 252 R HN 0.751 nan 8.270 nan 0.000 0.466 253 F N 1.732 121.584 119.950 -0.164 0.000 2.508 253 F HA 0.508 5.034 4.527 -0.001 0.000 0.325 253 F C -0.228 175.429 175.800 -0.239 0.000 1.090 253 F CA -0.658 57.254 58.000 -0.147 0.000 0.945 253 F CB 1.420 40.384 39.000 -0.060 0.000 1.156 253 F HN 0.031 nan 8.300 nan 0.000 0.463 254 L N 2.962 124.137 121.223 -0.080 0.000 2.325 254 L HA 0.520 4.859 4.340 -0.001 0.000 0.278 254 L C -0.425 176.357 176.870 -0.146 0.000 1.023 254 L CA -0.969 53.752 54.840 -0.199 0.000 0.811 254 L CB 1.893 43.771 42.059 -0.302 0.000 1.249 254 L HN 0.510 nan 8.230 nan 0.000 0.431 255 K N 3.649 123.900 120.400 -0.248 0.000 2.307 255 K HA 0.625 4.945 4.320 -0.001 0.000 0.263 255 K C -1.304 175.075 176.600 -0.368 0.000 0.973 255 K CA -0.421 55.580 56.287 -0.478 0.000 0.846 255 K CB 1.103 33.304 32.500 -0.498 0.000 1.100 255 K HN 0.520 nan 8.250 nan 0.000 0.438 256 I N 3.993 124.332 120.570 -0.385 0.000 2.465 256 I HA 0.411 4.581 4.170 -0.001 0.000 0.291 256 I C -0.410 175.517 176.117 -0.317 0.000 1.014 256 I CA -0.901 60.230 61.300 -0.280 0.000 1.093 256 I CB 2.003 39.880 38.000 -0.206 0.000 1.267 256 I HN 0.515 nan 8.210 nan 0.000 0.431 257 R N 4.981 125.302 120.500 -0.299 0.000 2.476 257 R HA 0.320 4.660 4.340 -0.001 0.000 0.305 257 R C -0.456 175.616 176.300 -0.381 0.000 0.965 257 R CA -0.403 55.492 56.100 -0.341 0.000 0.867 257 R CB 1.030 31.147 30.300 -0.306 0.000 1.176 257 R HN 0.669 nan 8.270 nan 0.000 0.447 258 E N 2.558 122.438 120.200 -0.533 0.000 2.294 258 E HA -0.271 4.079 4.350 -0.001 0.000 0.228 258 E C 0.506 176.488 176.600 -1.030 0.000 1.253 258 E CA 1.114 56.872 56.400 -1.069 0.000 0.716 258 E CB -0.994 28.400 29.700 -0.509 0.000 1.184 258 E HN 1.131 nan 8.360 nan 0.000 0.374 259 G N -0.454 107.939 108.800 -0.679 0.000 2.157 259 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.248 259 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.248 259 G C 0.116 174.920 174.900 -0.161 0.000 0.979 259 G CA 0.336 45.259 45.100 -0.295 0.000 0.650 259 G HN 0.272 nan 8.290 nan 0.000 0.529 260 R N -0.451 119.934 120.500 -0.192 0.000 2.599 260 R HA 0.594 4.934 4.340 -0.001 0.000 0.295 260 R C 0.147 176.375 176.300 -0.120 0.000 0.963 260 R CA -1.009 55.023 56.100 -0.114 0.000 0.883 260 R CB 1.538 31.780 30.300 -0.096 0.000 1.171 260 R HN 0.219 nan 8.270 nan 0.000 0.450 261 I N 4.798 125.325 120.570 -0.071 0.000 2.533 261 I HA 0.022 4.191 4.170 -0.001 0.000 0.284 261 I C 1.581 177.655 176.117 -0.071 0.000 1.109 261 I CA 0.438 61.694 61.300 -0.074 0.000 1.412 261 I CB 0.573 38.573 38.000 -0.001 0.000 1.396 261 I HN 0.701 nan 8.210 nan 0.000 0.543 262 I N 2.267 122.769 120.570 -0.113 0.000 4.288 262 I HA 0.407 4.577 4.170 -0.001 0.000 0.331 262 I C 0.339 176.405 176.117 -0.086 0.000 1.322 262 I CA -0.100 61.143 61.300 -0.095 0.000 1.149 262 I CB 0.349 38.276 38.000 -0.122 0.000 1.112 262 I HN 0.425 nan 8.210 nan 0.000 0.403 263 K N 1.896 122.230 120.400 -0.111 0.000 2.557 263 K HA 0.403 4.723 4.320 -0.001 0.000 0.257 263 K C -1.372 175.133 176.600 -0.158 0.000 0.933 263 K CA -0.414 55.809 56.287 -0.107 0.000 0.820 263 K CB 2.429 34.870 32.500 -0.099 0.000 1.330 263 K HN 0.093 nan 8.250 nan 0.000 0.432 264 E N 3.784 123.864 120.200 -0.200 0.000 2.174 264 E HA 0.324 4.673 4.350 -0.001 0.000 0.282 264 E C -0.657 175.544 176.600 -0.665 0.000 0.992 264 E CA -0.430 55.714 56.400 -0.427 0.000 0.803 264 E CB 1.404 30.853 29.700 -0.418 0.000 1.090 264 E HN 0.344 nan 8.360 nan 0.000 0.396 265 I N 3.964 124.200 120.570 -0.557 0.000 2.355 265 I HA 0.258 4.428 4.170 -0.001 0.000 0.288 265 I C -0.851 175.021 176.117 -0.408 0.000 0.999 265 I CA -0.758 60.313 61.300 -0.381 0.000 1.163 265 I CB 0.580 38.534 38.000 -0.076 0.000 1.316 265 I HN 0.372 nan 8.210 nan 0.000 0.454 266 F N 6.833 126.815 119.950 0.054 0.000 2.361 266 F HA 0.474 5.001 4.527 -0.001 0.000 0.364 266 F C -2.018 173.821 175.800 0.065 0.000 1.120 266 F CA -2.529 55.496 58.000 0.042 0.000 1.102 266 F CB 0.137 39.143 39.000 0.011 0.000 1.183 266 F HN 0.228 nan 8.300 nan 0.000 0.476 267 P HA 0.308 nan 4.420 nan 0.000 0.274 267 P C -0.121 177.265 177.300 0.143 0.000 1.246 267 P CA -0.380 62.829 63.100 0.182 0.000 0.795 267 P CB 0.869 32.700 31.700 0.218 0.000 1.006 268 T N -2.965 111.650 114.554 0.102 0.000 2.910 268 T HA 0.718 5.068 4.350 -0.001 0.000 0.287 268 T C 0.426 175.134 174.700 0.014 0.000 1.050 268 T CA 0.011 62.145 62.100 0.057 0.000 1.011 268 T CB 1.377 70.274 68.868 0.048 0.000 1.195 268 T HN 0.753 nan 8.240 nan 0.000 0.540 269 G N 1.096 109.878 108.800 -0.029 0.000 2.520 269 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.248 269 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.248 269 G C -0.256 174.598 174.900 -0.077 0.000 1.161 269 G CA -0.160 44.884 45.100 -0.094 0.000 0.946 269 G HN 0.896 nan 8.290 nan 0.000 0.565 270 R N 1.540 121.976 120.500 -0.107 0.000 2.429 270 R HA 0.355 4.695 4.340 -0.001 0.000 0.302 270 R C 1.293 177.590 176.300 -0.005 0.000 1.268 270 R CA 0.771 56.829 56.100 -0.071 0.000 1.090 270 R CB -0.121 30.121 30.300 -0.097 0.000 1.102 270 R HN 1.240 nan 8.270 nan 0.000 0.522 271 V N 1.475 121.395 119.914 0.011 0.000 3.380 271 V HA 0.172 4.292 4.120 -0.001 0.000 0.307 271 V C 1.873 178.006 176.094 0.065 0.000 1.434 271 V CA -0.217 62.115 62.300 0.054 0.000 1.075 271 V CB 0.170 32.029 31.823 0.060 0.000 0.954 271 V HN 0.477 nan 8.190 nan 0.000 0.444 272 K N 1.200 121.627 120.400 0.045 0.000 2.020 272 K HA -0.184 4.136 4.320 -0.001 0.000 0.212 272 K C 0.641 177.369 176.600 0.213 0.000 1.050 272 K CA 2.148 58.468 56.287 0.054 0.000 0.929 272 K CB -0.103 32.343 32.500 -0.089 0.000 0.714 272 K HN 0.788 nan 8.250 nan 0.000 0.443 273 H N -1.196 117.955 119.070 0.136 0.000 3.128 273 H HA 0.237 4.793 4.556 -0.001 0.000 0.336 273 H C -1.873 173.520 175.328 0.109 0.000 1.026 273 H CA -0.714 55.431 56.048 0.161 0.000 1.376 273 H CB 1.839 31.752 29.762 0.253 0.000 1.882 273 H HN 0.016 nan 8.280 nan 0.000 0.479 274 T N 4.630 119.309 114.554 0.208 0.000 3.032 274 T HA 0.320 4.669 4.350 -0.001 0.000 0.312 274 T C -1.293 173.467 174.700 0.101 0.000 1.078 274 T CA -0.975 61.237 62.100 0.187 0.000 1.028 274 T CB 1.759 70.695 68.868 0.113 0.000 1.091 274 T HN 0.734 nan 8.240 nan 0.000 0.457 275 E N 1.099 121.376 120.200 0.128 0.000 2.412 275 E HA 0.509 4.858 4.350 -0.001 0.000 0.279 275 E C -1.195 175.428 176.600 0.037 0.000 0.984 275 E CA -1.151 55.291 56.400 0.069 0.000 0.788 275 E CB 1.275 31.046 29.700 0.119 0.000 1.277 275 E HN 0.568 nan 8.360 nan 0.000 0.455 276 E N -0.097 120.105 120.200 0.003 0.000 2.252 276 E HA -0.196 4.153 4.350 -0.001 0.000 0.218 276 E C -0.754 175.833 176.600 -0.021 0.000 1.253 276 E CA 0.541 56.924 56.400 -0.028 0.000 0.705 276 E CB -2.069 27.591 29.700 -0.067 0.000 1.172 276 E HN 0.489 nan 8.360 nan 0.000 0.369 277 c N 1.267 119.856 118.600 -0.018 0.000 2.633 277 c HA 0.087 4.657 4.570 -0.001 0.000 0.415 277 c C 1.318 175.442 174.090 0.057 0.000 1.393 277 c CA -0.049 56.296 56.329 0.026 0.000 1.700 277 c CB -0.303 42.232 42.510 0.041 0.000 2.541 277 c HN 0.290 nan 8.230 nan 0.000 0.603 278 T N 3.969 118.596 114.554 0.121 0.000 2.794 278 T HA 0.275 4.625 4.350 -0.001 0.000 0.304 278 T C 0.039 174.888 174.700 0.248 0.000 0.973 278 T CA -0.197 62.016 62.100 0.189 0.000 0.972 278 T CB -0.098 68.928 68.868 0.263 0.000 0.952 278 T HN 0.783 nan 8.240 nan 0.000 0.509 279 c N 3.025 121.711 118.600 0.144 0.000 2.391 279 c HA 0.976 5.545 4.570 -0.001 0.000 0.339 279 c C 1.110 175.201 174.090 0.002 0.000 1.205 279 c CA -0.560 55.831 56.329 0.103 0.000 1.937 279 c CB 0.839 43.389 42.510 0.067 0.000 2.341 279 c HN 1.059 nan 8.230 nan 0.000 0.516 280 G N 0.324 109.114 108.800 -0.016 0.000 2.695 280 G HA2 0.668 4.628 3.960 -0.001 0.000 0.290 280 G HA3 0.668 4.628 3.960 -0.001 0.000 0.290 280 G C -1.486 173.354 174.900 -0.100 0.000 1.410 280 G CA -0.486 44.600 45.100 -0.022 0.000 0.844 280 G HN 0.454 nan 8.290 nan 0.000 0.478 281 F N 1.481 121.441 119.950 0.018 0.000 2.466 281 F HA 0.434 4.960 4.527 -0.001 0.000 0.363 281 F C 1.539 177.039 175.800 -0.501 0.000 1.109 281 F CA 0.158 58.061 58.000 -0.163 0.000 1.161 281 F CB 1.653 40.606 39.000 -0.079 0.000 1.117 281 F HN 0.545 nan 8.300 nan 0.000 0.539 282 A N 2.501 124.970 122.820 -0.585 0.000 2.067 282 A HA 0.191 4.510 4.320 -0.001 0.000 0.217 282 A C 0.961 178.432 177.584 -0.190 0.000 1.156 282 A CA 1.269 52.899 52.037 -0.677 0.000 0.683 282 A CB -0.253 18.489 19.000 -0.430 0.000 0.808 282 A HN 0.711 nan 8.150 nan 0.000 0.455 283 S N -3.279 112.390 115.700 -0.051 0.000 2.671 283 S HA 0.215 4.685 4.470 -0.001 0.000 0.270 283 S C 0.014 174.624 174.600 0.017 0.000 1.166 283 S CA -0.205 57.988 58.200 -0.011 0.000 0.868 283 S CB -0.062 63.123 63.200 -0.025 0.000 1.190 283 S HN 0.016 nan 8.310 nan 0.000 0.494 284 N N 0.885 119.565 118.700 -0.033 0.000 2.443 284 N HA 0.020 4.760 4.740 -0.001 0.000 0.184 284 N C 1.540 177.047 175.510 -0.004 0.000 1.037 284 N CA 1.536 54.555 53.050 -0.051 0.000 0.896 284 N CB -0.448 38.014 38.487 -0.041 0.000 0.959 284 N HN 0.793 nan 8.380 nan 0.000 0.442 285 K N -0.417 119.984 120.400 0.001 0.000 2.348 285 K HA 0.177 4.497 4.320 -0.001 0.000 0.194 285 K C 0.620 177.202 176.600 -0.031 0.000 1.052 285 K CA 0.511 56.791 56.287 -0.012 0.000 1.004 285 K CB 0.209 32.696 32.500 -0.020 0.000 0.873 285 K HN 0.097 nan 8.250 nan 0.000 0.523 286 T N 0.639 115.186 114.554 -0.011 0.000 2.937 286 T HA 0.548 4.897 4.350 -0.001 0.000 0.297 286 T C -0.804 173.841 174.700 -0.091 0.000 0.991 286 T CA -0.390 61.665 62.100 -0.075 0.000 0.990 286 T CB 1.268 70.089 68.868 -0.077 0.000 0.991 286 T HN 0.269 nan 8.240 nan 0.000 0.440 287 I N 2.850 123.283 120.570 -0.228 0.000 2.396 287 I HA 0.387 4.557 4.170 -0.001 0.000 0.292 287 I C 0.372 176.368 176.117 -0.202 0.000 0.999 287 I CA -0.494 60.607 61.300 -0.332 0.000 1.310 287 I CB 1.221 38.896 38.000 -0.541 0.000 1.404 287 I HN 0.552 nan 8.210 nan 0.000 0.496 288 E N 4.791 124.966 120.200 -0.041 0.000 2.256 288 E HA 0.572 4.921 4.350 -0.001 0.000 0.267 288 E C -1.578 175.072 176.600 0.083 0.000 0.892 288 E CA -0.719 55.689 56.400 0.012 0.000 0.775 288 E CB 2.348 32.239 29.700 0.318 0.000 1.207 288 E HN 0.499 nan 8.360 nan 0.000 0.420 289 c N 1.454 119.897 118.600 -0.261 0.000 2.712 289 c HA 0.811 5.381 4.570 -0.001 0.000 0.308 289 c C -0.329 173.512 174.090 -0.414 0.000 1.201 289 c CA -0.789 55.486 56.329 -0.090 0.000 1.554 289 c CB 1.087 43.638 42.510 0.069 0.000 2.117 289 c HN 0.795 nan 8.230 nan 0.000 0.480 290 A N 1.451 124.173 122.820 -0.163 0.000 2.291 290 A HA 0.762 5.081 4.320 -0.001 0.000 0.311 290 A C -0.279 177.317 177.584 0.020 0.000 1.224 290 A CA -0.202 51.752 52.037 -0.138 0.000 0.821 290 A CB 0.064 18.964 19.000 -0.167 0.000 1.172 290 A HN 0.996 nan 8.150 nan 0.000 0.494 291 c N 0.798 119.417 118.600 0.032 0.000 2.710 291 c HA 0.781 5.351 4.570 -0.001 0.000 0.367 291 c C 0.498 174.616 174.090 0.046 0.000 1.315 291 c CA -0.868 55.488 56.329 0.046 0.000 1.764 291 c CB 1.319 43.866 42.510 0.061 0.000 2.182 291 c HN 0.935 nan 8.230 nan 0.000 0.491 292 R N 1.153 121.682 120.500 0.047 0.000 2.346 292 R HA 0.403 4.742 4.340 -0.001 0.000 0.311 292 R C -1.480 174.863 176.300 0.071 0.000 0.983 292 R CA -0.039 56.082 56.100 0.035 0.000 0.880 292 R CB 0.744 31.052 30.300 0.013 0.000 1.100 292 R HN 0.835 nan 8.270 nan 0.000 0.453 293 D N 3.011 123.405 120.400 -0.010 0.000 2.381 293 D HA 0.095 4.735 4.640 -0.001 0.000 0.235 293 D C -0.236 175.871 176.300 -0.321 0.000 1.068 293 D CA -0.349 53.561 54.000 -0.151 0.000 0.832 293 D CB 1.459 42.230 40.800 -0.049 0.000 1.101 293 D HN 0.587 nan 8.370 nan 0.000 0.515 294 N N 1.519 119.848 118.700 -0.617 0.000 2.336 294 N HA 0.045 4.784 4.740 -0.001 0.000 0.189 294 N C 0.619 175.863 175.510 -0.443 0.000 1.113 294 N CA 0.345 53.162 53.050 -0.388 0.000 0.858 294 N CB 0.554 38.921 38.487 -0.201 0.000 0.970 294 N HN 0.157 nan 8.380 nan 0.000 0.471 295 S N -1.442 113.862 115.700 -0.660 0.000 2.748 295 S HA 0.168 4.638 4.470 -0.001 0.000 0.241 295 S C 0.685 174.939 174.600 -0.576 0.000 1.064 295 S CA 0.091 57.862 58.200 -0.716 0.000 0.892 295 S CB -0.003 62.459 63.200 -1.229 0.000 0.810 295 S HN 0.287 nan 8.310 nan 0.000 0.555 296 Y N 1.270 121.477 120.300 -0.156 0.000 2.558 296 Y HA 0.446 4.996 4.550 -0.001 0.000 0.273 296 Y C 1.138 176.973 175.900 -0.108 0.000 1.100 296 Y CA 0.173 58.213 58.100 -0.100 0.000 1.276 296 Y CB 0.320 38.741 38.460 -0.065 0.000 1.196 296 Y HN 0.174 nan 8.280 nan 0.000 0.527 297 T N -1.259 113.300 114.554 0.008 0.000 2.868 297 T HA 0.653 5.003 4.350 -0.001 0.000 0.306 297 T C 0.012 174.651 174.700 -0.102 0.000 1.224 297 T CA -0.116 61.947 62.100 -0.061 0.000 1.012 297 T CB 1.523 70.356 68.868 -0.058 0.000 1.221 297 T HN 0.008 nan 8.240 nan 0.000 0.499 298 A N 2.221 124.946 122.820 -0.158 0.000 2.308 298 A HA 0.369 4.689 4.320 -0.001 0.000 0.217 298 A C 0.639 178.144 177.584 -0.132 0.000 1.216 298 A CA 0.058 52.012 52.037 -0.139 0.000 0.864 298 A CB -0.207 18.713 19.000 -0.135 0.000 0.902 298 A HN 0.678 nan 8.150 nan 0.000 0.499 299 K N 1.460 121.757 120.400 -0.172 0.000 2.368 299 K HA 0.235 4.555 4.320 -0.001 0.000 0.282 299 K C -0.273 176.318 176.600 -0.014 0.000 1.035 299 K CA -0.254 55.989 56.287 -0.074 0.000 0.973 299 K CB 0.703 33.154 32.500 -0.082 0.000 0.957 299 K HN 0.320 nan 8.250 nan 0.000 0.474 300 R N 3.521 124.030 120.500 0.015 0.000 2.449 300 R HA 0.054 4.394 4.340 -0.001 0.000 0.296 300 R C -2.291 174.072 176.300 0.105 0.000 1.047 300 R CA -1.659 54.470 56.100 0.049 0.000 1.018 300 R CB -0.168 30.160 30.300 0.047 0.000 0.962 300 R HN 0.335 nan 8.270 nan 0.000 0.428 301 P HA -0.069 nan 4.420 nan 0.000 0.267 301 P C -0.947 176.489 177.300 0.227 0.000 1.205 301 P CA 0.370 63.563 63.100 0.156 0.000 0.765 301 P CB 0.273 32.051 31.700 0.130 0.000 0.828 302 F N 4.816 124.892 119.950 0.210 0.000 2.375 302 F HA 0.337 4.864 4.527 -0.000 0.000 0.361 302 F C -0.584 175.471 175.800 0.425 0.000 1.117 302 F CA -0.687 57.470 58.000 0.262 0.000 1.037 302 F CB 0.868 40.029 39.000 0.268 0.000 1.192 302 F HN -0.022 nan 8.300 nan 0.000 0.452 303 V N 6.159 125.995 119.914 -0.129 0.000 2.465 303 V HA 0.359 4.479 4.120 -0.001 0.000 0.279 303 V C -0.405 175.640 176.094 -0.081 0.000 1.045 303 V CA -0.802 61.539 62.300 0.068 0.000 0.938 303 V CB 1.409 33.301 31.823 0.116 0.000 0.986 303 V HN 0.579 nan 8.190 nan 0.000 0.467 304 K N 5.001 125.473 120.400 0.120 0.000 2.483 304 K HA 0.570 4.890 4.320 -0.001 0.000 0.256 304 K C -1.202 175.358 176.600 -0.066 0.000 0.961 304 K CA -0.485 55.783 56.287 -0.031 0.000 0.873 304 K CB 2.127 34.559 32.500 -0.114 0.000 1.107 304 K HN 0.532 nan 8.250 nan 0.000 0.432 305 L N 3.400 124.492 121.223 -0.218 0.000 2.305 305 L HA 0.315 4.655 4.340 -0.001 0.000 0.284 305 L C -0.539 176.171 176.870 -0.267 0.000 1.013 305 L CA -0.703 53.940 54.840 -0.328 0.000 0.819 305 L CB 1.002 42.686 42.059 -0.625 0.000 1.227 305 L HN 0.582 nan 8.230 nan 0.000 0.417 306 N N 3.892 122.479 118.700 -0.188 0.000 2.401 306 N HA 0.036 4.775 4.740 -0.001 0.000 0.255 306 N C 0.669 176.060 175.510 -0.199 0.000 1.110 306 N CA -0.181 52.781 53.050 -0.147 0.000 0.949 306 N CB 1.689 40.134 38.487 -0.070 0.000 1.110 306 N HN 0.562 nan 8.380 nan 0.000 0.490 307 V N 1.046 120.817 119.914 -0.239 0.000 3.573 307 V HA 0.135 4.255 4.120 -0.001 0.000 0.270 307 V C 1.227 177.291 176.094 -0.049 0.000 1.221 307 V CA 0.917 63.051 62.300 -0.277 0.000 1.163 307 V CB -0.465 31.147 31.823 -0.353 0.000 0.847 307 V HN 0.522 nan 8.190 nan 0.000 0.468 308 E N 1.456 121.635 120.200 -0.035 0.000 2.251 308 E HA -0.008 4.341 4.350 -0.001 0.000 0.194 308 E C 2.081 178.685 176.600 0.006 0.000 0.964 308 E CA 1.189 57.590 56.400 0.002 0.000 0.868 308 E CB 0.233 29.933 29.700 -0.001 0.000 0.828 308 E HN 0.833 nan 8.360 nan 0.000 0.481 309 T N -2.119 112.431 114.554 -0.006 0.000 3.054 309 T HA 0.044 4.394 4.350 -0.001 0.000 0.255 309 T C 0.017 174.721 174.700 0.007 0.000 1.035 309 T CA -0.189 61.913 62.100 0.004 0.000 0.941 309 T CB 0.180 69.051 68.868 0.004 0.000 1.026 309 T HN -0.147 nan 8.240 nan 0.000 0.533 310 D N 2.492 122.891 120.400 -0.002 0.000 2.697 310 D HA -0.117 4.523 4.640 -0.001 0.000 0.238 310 D C -0.136 176.155 176.300 -0.015 0.000 1.152 310 D CA 1.522 55.529 54.000 0.011 0.000 0.666 310 D CB -1.713 39.125 40.800 0.064 0.000 1.037 310 D HN 0.812 nan 8.370 nan 0.000 0.423 311 T N -2.841 111.687 114.554 -0.043 0.000 2.876 311 T HA 0.806 5.156 4.350 -0.001 0.000 0.289 311 T C -0.304 174.367 174.700 -0.048 0.000 1.014 311 T CA -0.510 61.579 62.100 -0.018 0.000 0.986 311 T CB 2.753 71.628 68.868 0.011 0.000 1.021 311 T HN 0.339 nan 8.240 nan 0.000 0.458 312 A N 1.930 124.745 122.820 -0.009 0.000 2.414 312 A HA 0.828 5.148 4.320 -0.001 0.000 0.306 312 A C -0.632 177.008 177.584 0.094 0.000 1.054 312 A CA -0.801 51.230 52.037 -0.010 0.000 0.724 312 A CB 1.638 20.598 19.000 -0.066 0.000 1.267 312 A HN 0.948 nan 8.150 nan 0.000 0.418 313 E N 1.275 121.578 120.200 0.171 0.000 2.317 313 E HA 0.715 5.064 4.350 -0.001 0.000 0.270 313 E C -1.683 175.109 176.600 0.320 0.000 0.885 313 E CA -0.534 56.003 56.400 0.227 0.000 0.760 313 E CB 1.716 31.621 29.700 0.341 0.000 1.227 313 E HN 0.607 nan 8.360 nan 0.000 0.434 314 I N 3.711 124.352 120.570 0.118 0.000 2.534 314 I HA 0.501 4.671 4.170 -0.001 0.000 0.288 314 I C -0.507 175.504 176.117 -0.177 0.000 1.077 314 I CA -0.810 60.569 61.300 0.132 0.000 1.051 314 I CB 1.547 39.625 38.000 0.131 0.000 1.234 314 I HN 0.315 nan 8.210 nan 0.000 0.425 315 R N 5.581 125.928 120.500 -0.255 0.000 2.774 315 R HA 0.617 4.957 4.340 -0.001 0.000 0.272 315 R C -1.053 175.229 176.300 -0.032 0.000 1.000 315 R CA -1.137 54.700 56.100 -0.439 0.000 0.906 315 R CB 2.148 31.756 30.300 -1.153 0.000 1.227 315 R HN 0.481 nan 8.270 nan 0.000 0.468 316 L N 1.953 123.157 121.223 -0.031 0.000 2.483 316 L HA 0.169 4.508 4.340 -0.001 0.000 0.276 316 L C 0.851 177.808 176.870 0.145 0.000 1.213 316 L CA 0.314 55.193 54.840 0.065 0.000 0.843 316 L CB 0.115 42.174 42.059 -0.001 0.000 1.107 316 L HN 0.362 nan 8.230 nan 0.000 0.487 317 M N 2.302 121.993 119.600 0.152 0.000 2.227 317 M HA -0.026 4.454 4.480 -0.001 0.000 0.349 317 M C 0.958 177.281 176.300 0.038 0.000 1.443 317 M CA 0.001 55.347 55.300 0.077 0.000 1.110 317 M CB 0.749 33.342 32.600 -0.012 0.000 1.773 317 M HN 0.789 nan 8.290 nan 0.000 0.463 318 c N 2.832 121.447 118.600 0.025 0.000 2.481 318 c HA -0.001 4.569 4.570 -0.001 0.000 0.275 318 c C 1.605 175.708 174.090 0.023 0.000 1.419 318 c CA 0.380 56.727 56.329 0.030 0.000 1.773 318 c CB -0.559 41.967 42.510 0.027 0.000 1.862 318 c HN 0.883 nan 8.230 nan 0.000 0.530 319 T N 1.100 115.629 114.554 -0.042 0.000 2.937 319 T HA -0.026 4.323 4.350 -0.001 0.000 0.316 319 T C 1.179 175.813 174.700 -0.110 0.000 1.079 319 T CA 0.815 62.851 62.100 -0.106 0.000 1.131 319 T CB 0.510 69.250 68.868 -0.213 0.000 1.000 319 T HN 0.784 nan 8.240 nan 0.000 0.549 320 E N 1.702 121.759 120.200 -0.237 0.000 2.427 320 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 320 E C 0.465 176.504 176.600 -0.935 0.000 1.028 320 E CA 0.420 56.514 56.400 -0.509 0.000 0.864 320 E CB -0.059 29.463 29.700 -0.297 0.000 0.813 320 E HN 0.473 nan 8.360 nan 0.000 0.514 321 T N 2.445 116.644 114.554 -0.593 0.000 3.688 321 T HA 0.091 4.441 4.350 -0.001 0.000 0.307 321 T C -0.945 173.459 174.700 -0.493 0.000 1.382 321 T CA -0.457 61.305 62.100 -0.565 0.000 1.136 321 T CB -0.673 67.916 68.868 -0.466 0.000 1.207 321 T HN 0.085 nan 8.240 nan 0.000 0.854 322 Y N 1.484 121.654 120.300 -0.216 0.000 2.620 322 Y HA 0.111 4.661 4.550 -0.000 0.000 0.330 322 Y C 1.243 177.012 175.900 -0.218 0.000 1.186 322 Y CA -1.234 56.753 58.100 -0.188 0.000 1.467 322 Y CB 0.019 38.404 38.460 -0.124 0.000 1.262 322 Y HN 0.447 nan 8.280 nan 0.000 0.550 323 L N 1.181 122.372 121.223 -0.053 0.000 2.554 323 L HA 0.123 4.463 4.340 -0.001 0.000 0.225 323 L C 0.595 177.446 176.870 -0.032 0.000 1.104 323 L CA 0.112 54.887 54.840 -0.110 0.000 0.866 323 L CB 0.047 42.019 42.059 -0.145 0.000 1.047 323 L HN 0.556 nan 8.230 nan 0.000 0.468 324 D N -0.113 120.282 120.400 -0.008 0.000 2.383 324 D HA 0.268 4.908 4.640 -0.001 0.000 0.248 324 D C -0.400 175.893 176.300 -0.011 0.000 1.170 324 D CA 0.316 54.310 54.000 -0.010 0.000 0.977 324 D CB 1.286 42.072 40.800 -0.024 0.000 1.120 324 D HN -0.205 nan 8.370 nan 0.000 0.481 325 T N 2.041 116.583 114.554 -0.021 0.000 2.991 325 T HA 0.441 4.791 4.350 -0.001 0.000 0.303 325 T C -2.543 172.128 174.700 -0.049 0.000 1.015 325 T CA -1.056 61.025 62.100 -0.032 0.000 1.007 325 T CB 2.027 70.873 68.868 -0.037 0.000 1.034 325 T HN 0.192 nan 8.240 nan 0.000 0.446 326 P HA 0.524 nan 4.420 nan 0.000 0.275 326 P C -0.590 176.690 177.300 -0.032 0.000 1.266 326 P CA -0.679 62.395 63.100 -0.043 0.000 0.793 326 P CB 0.629 32.300 31.700 -0.047 0.000 1.074 327 R N -1.260 119.232 120.500 -0.013 0.000 2.734 327 R HA 0.657 4.996 4.340 -0.001 0.000 0.271 327 R C -2.994 173.323 176.300 0.030 0.000 1.021 327 R CA -1.942 54.164 56.100 0.010 0.000 0.893 327 R CB 0.469 30.809 30.300 0.066 0.000 1.244 327 R HN 0.171 nan 8.270 nan 0.000 0.464 328 P HA 0.196 nan 4.420 nan 0.000 0.312 328 P C -0.916 176.457 177.300 0.121 0.000 1.308 328 P CA -0.357 62.783 63.100 0.067 0.000 0.743 328 P CB 0.225 31.952 31.700 0.045 0.000 1.364 329 D N -0.064 120.391 120.400 0.092 0.000 2.399 329 D HA 0.093 4.732 4.640 -0.001 0.000 0.241 329 D C -0.100 176.241 176.300 0.068 0.000 1.133 329 D CA 0.341 54.376 54.000 0.059 0.000 0.890 329 D CB -0.254 40.562 40.800 0.028 0.000 1.201 329 D HN 0.203 nan 8.370 nan 0.000 0.432 330 D N 0.245 120.588 120.400 -0.094 0.000 2.488 330 D HA 0.266 4.906 4.640 -0.001 0.000 0.238 330 D C 1.593 177.756 176.300 -0.230 0.000 1.138 330 D CA 0.748 54.529 54.000 -0.365 0.000 0.873 330 D CB 0.680 41.286 40.800 -0.324 0.000 1.183 330 D HN 0.608 nan 8.370 nan 0.000 0.458 331 G N 1.649 110.254 108.800 -0.326 0.000 2.189 331 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.267 331 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.267 331 G C 1.048 176.008 174.900 0.100 0.000 0.975 331 G CA 0.979 46.050 45.100 -0.048 0.000 0.644 331 G HN 0.618 nan 8.290 nan 0.000 0.537 332 S N -0.751 115.058 115.700 0.182 0.000 2.558 332 S HA 0.403 4.873 4.470 -0.001 0.000 0.217 332 S C 1.013 175.676 174.600 0.105 0.000 0.975 332 S CA 0.090 58.363 58.200 0.121 0.000 0.912 332 S CB 0.087 63.345 63.200 0.098 0.000 0.776 332 S HN 0.509 nan 8.310 nan 0.000 0.526 333 I N 4.303 124.965 120.570 0.153 0.000 2.347 333 I HA 0.133 4.303 4.170 -0.001 0.000 0.294 333 I C 0.775 176.911 176.117 0.032 0.000 1.090 333 I CA -0.350 60.956 61.300 0.009 0.000 1.314 333 I CB 0.446 38.333 38.000 -0.188 0.000 1.423 333 I HN 0.267 nan 8.210 nan 0.000 0.503 334 T N 2.762 117.322 114.554 0.009 0.000 2.868 334 T HA 0.677 5.027 4.350 -0.001 0.000 0.292 334 T C 0.492 175.189 174.700 -0.004 0.000 1.028 334 T CA 0.091 62.196 62.100 0.008 0.000 1.059 334 T CB 1.730 70.599 68.868 0.002 0.000 0.991 334 T HN 1.023 nan 8.240 nan 0.000 0.531 335 G N 1.990 110.789 108.800 -0.002 0.000 2.566 335 G HA2 0.142 4.102 3.960 -0.001 0.000 0.599 335 G HA3 0.142 4.102 3.960 -0.001 0.000 0.599 335 G C -2.653 172.243 174.900 -0.006 0.000 1.292 335 G CA -0.517 44.578 45.100 -0.009 0.000 0.922 335 G HN 0.895 nan 8.290 nan 0.000 0.514 336 P HA 0.369 nan 4.420 nan 0.000 0.293 336 P C 1.343 178.637 177.300 -0.011 0.000 1.298 336 P CA 0.196 63.290 63.100 -0.010 0.000 0.757 336 P CB 0.094 31.784 31.700 -0.016 0.000 1.262 337 c N -0.547 118.048 118.600 -0.009 0.000 2.419 337 c HA -0.062 4.508 4.570 -0.001 0.000 0.283 337 c C 2.171 176.244 174.090 -0.028 0.000 1.373 337 c CA 0.784 57.110 56.329 -0.006 0.000 1.781 337 c CB -1.440 41.073 42.510 0.006 0.000 1.886 337 c HN 0.619 nan 8.230 nan 0.000 0.520 338 E N 0.836 121.009 120.200 -0.045 0.000 2.481 338 E HA 0.036 4.386 4.350 -0.001 0.000 0.195 338 E C 0.507 177.068 176.600 -0.064 0.000 1.047 338 E CA 0.207 56.569 56.400 -0.064 0.000 0.867 338 E CB -0.324 29.329 29.700 -0.077 0.000 0.858 338 E HN 0.402 nan 8.360 nan 0.000 0.513 339 S N 2.452 118.117 115.700 -0.057 0.000 2.537 339 S HA 0.047 4.517 4.470 -0.001 0.000 0.286 339 S C 0.963 175.511 174.600 -0.086 0.000 1.299 339 S CA -0.469 57.692 58.200 -0.064 0.000 1.067 339 S CB 0.645 63.813 63.200 -0.054 0.000 0.864 339 S HN 0.176 nan 8.310 nan 0.000 0.494 340 N N 3.140 121.793 118.700 -0.079 0.000 1.997 340 N HA -0.093 4.646 4.740 -0.001 0.000 0.198 340 N C 1.768 177.195 175.510 -0.138 0.000 1.063 340 N CA 1.857 54.859 53.050 -0.080 0.000 0.860 340 N CB -0.631 37.836 38.487 -0.033 0.000 1.063 340 N HN 0.694 nan 8.380 nan 0.000 0.424 341 G N -0.653 108.066 108.800 -0.134 0.000 2.797 341 G HA2 0.070 4.030 3.960 -0.001 0.000 0.211 341 G HA3 0.070 4.030 3.960 -0.001 0.000 0.211 341 G C -0.106 174.753 174.900 -0.068 0.000 1.236 341 G CA -0.039 45.015 45.100 -0.076 0.000 0.833 341 G HN 0.147 nan 8.290 nan 0.000 0.624 342 D N -0.010 120.338 120.400 -0.087 0.000 2.217 342 D HA 0.439 5.079 4.640 -0.001 0.000 0.248 342 D C 0.090 176.342 176.300 -0.080 0.000 1.008 342 D CA -0.320 53.640 54.000 -0.067 0.000 0.914 342 D CB 1.658 42.430 40.800 -0.047 0.000 1.182 342 D HN 0.184 nan 8.370 nan 0.000 0.451 343 K N -0.084 120.279 120.400 -0.061 0.000 3.281 343 K HA -0.173 4.147 4.320 -0.001 0.000 0.295 343 K C 1.137 177.691 176.600 -0.078 0.000 1.233 343 K CA 0.623 56.873 56.287 -0.062 0.000 0.866 343 K CB -1.228 31.242 32.500 -0.050 0.000 1.265 343 K HN 0.609 nan 8.250 nan 0.000 0.482 344 G N 0.734 109.484 108.800 -0.084 0.000 2.511 344 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.217 344 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.217 344 G C 0.446 175.269 174.900 -0.129 0.000 1.133 344 G CA 0.559 45.600 45.100 -0.098 0.000 0.792 344 G HN 0.461 nan 8.290 nan 0.000 0.539 345 S N -0.205 115.417 115.700 -0.130 0.000 2.593 345 S HA 0.548 5.017 4.470 -0.001 0.000 0.269 345 S C 0.704 175.232 174.600 -0.120 0.000 1.334 345 S CA 0.273 58.379 58.200 -0.156 0.000 1.015 345 S CB 1.143 64.257 63.200 -0.143 0.000 0.912 345 S HN 1.727 nan 8.310 nan 0.000 0.541 346 G N 0.505 109.234 108.800 -0.118 0.000 2.860 346 G HA2 0.416 4.376 3.960 -0.001 0.000 0.553 346 G HA3 0.416 4.376 3.960 -0.001 0.000 0.553 346 G C 0.004 174.855 174.900 -0.081 0.000 1.439 346 G CA -0.266 44.784 45.100 -0.084 0.000 0.879 346 G HN 2.207 nan 8.290 nan 0.000 0.545 347 G N -1.554 107.218 108.800 -0.047 0.000 2.428 347 G HA2 0.716 4.675 3.960 -0.001 0.000 0.304 347 G HA3 0.716 4.675 3.960 -0.001 0.000 0.304 347 G C -1.454 173.454 174.900 0.013 0.000 1.303 347 G CA 0.146 45.228 45.100 -0.031 0.000 0.825 347 G HN 1.873 nan 8.290 nan 0.000 0.484 348 I N -0.265 120.315 120.570 0.017 0.000 2.785 348 I HA 0.393 4.562 4.170 -0.001 0.000 0.293 348 I C -0.548 175.513 176.117 -0.093 0.000 1.446 348 I CA -0.834 60.497 61.300 0.050 0.000 1.028 348 I CB 2.157 40.200 38.000 0.072 0.000 1.349 348 I HN 0.625 nan 8.210 nan 0.000 0.438 349 K N 3.940 124.091 120.400 -0.416 0.000 2.382 349 K HA 0.496 4.815 4.320 -0.001 0.000 0.275 349 K C -0.303 176.224 176.600 -0.120 0.000 1.009 349 K CA 0.118 56.129 56.287 -0.460 0.000 0.970 349 K CB 0.916 32.780 32.500 -1.060 0.000 0.934 349 K HN 0.755 nan 8.250 nan 0.000 0.479 350 G N 1.654 110.457 108.800 0.005 0.000 2.643 350 G HA2 0.475 4.434 3.960 -0.001 0.000 0.305 350 G HA3 0.475 4.434 3.960 -0.001 0.000 0.305 350 G C -0.412 174.604 174.900 0.195 0.000 1.387 350 G CA -0.808 44.358 45.100 0.110 0.000 0.982 350 G HN 0.756 nan 8.290 nan 0.000 0.501 351 G N -0.316 108.610 108.800 0.210 0.000 2.484 351 G HA2 0.480 4.440 3.960 -0.001 0.000 0.235 351 G HA3 0.480 4.440 3.960 -0.001 0.000 0.235 351 G C -0.935 174.166 174.900 0.334 0.000 1.282 351 G CA 0.109 45.346 45.100 0.228 0.000 0.857 351 G HN 1.145 nan 8.290 nan 0.000 0.571 352 F N 1.578 121.563 119.950 0.057 0.000 2.684 352 F HA 0.475 5.001 4.527 -0.001 0.000 0.329 352 F C -1.473 174.257 175.800 -0.118 0.000 1.094 352 F CA -1.114 56.836 58.000 -0.083 0.000 1.116 352 F CB 0.749 39.730 39.000 -0.032 0.000 1.366 352 F HN 0.656 nan 8.300 nan 0.000 0.567 353 V N 5.598 125.128 119.914 -0.639 0.000 3.087 353 V HA 0.574 4.693 4.120 -0.001 0.000 0.306 353 V C -1.565 174.176 176.094 -0.587 0.000 1.187 353 V CA -0.545 61.393 62.300 -0.603 0.000 0.999 353 V CB 2.589 34.322 31.823 -0.150 0.000 1.049 353 V HN 0.867 nan 8.190 nan 0.000 0.431 354 H N 2.889 121.812 119.070 -0.244 0.000 2.472 354 H HA 0.561 5.116 4.556 -0.001 0.000 0.338 354 H C -0.454 174.922 175.328 0.080 0.000 1.133 354 H CA -0.254 55.749 56.048 -0.077 0.000 1.216 354 H CB 1.600 31.315 29.762 -0.078 0.000 1.497 354 H HN 0.612 nan 8.280 nan 0.000 0.500 355 Q N 3.111 123.094 119.800 0.306 0.000 2.425 355 Q HA 0.298 4.638 4.340 -0.001 0.000 0.254 355 Q C -0.831 175.306 176.000 0.228 0.000 1.032 355 Q CA -0.819 55.160 55.803 0.293 0.000 0.798 355 Q CB 0.480 29.500 28.738 0.470 0.000 1.210 355 Q HN 0.589 nan 8.270 nan 0.000 0.491 356 R N 3.665 124.266 120.500 0.168 0.000 2.207 356 R HA 0.410 4.750 4.340 -0.001 0.000 0.334 356 R C -0.489 175.879 176.300 0.114 0.000 1.013 356 R CA 0.116 56.288 56.100 0.121 0.000 0.858 356 R CB 0.951 31.297 30.300 0.076 0.000 1.094 356 R HN 0.511 nan 8.270 nan 0.000 0.457 357 M N 0.888 120.560 119.600 0.119 0.000 2.705 357 M HA 0.356 4.836 4.480 -0.001 0.000 0.311 357 M C 1.234 177.574 176.300 0.066 0.000 1.214 357 M CA -0.467 54.892 55.300 0.099 0.000 0.920 357 M CB 1.790 34.465 32.600 0.124 0.000 1.687 357 M HN 0.692 nan 8.290 nan 0.000 0.481 358 A N 0.269 123.118 122.820 0.048 0.000 1.894 358 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 358 A C 1.471 179.072 177.584 0.029 0.000 1.237 358 A CA 2.415 54.470 52.037 0.030 0.000 0.660 358 A CB -0.620 18.393 19.000 0.022 0.000 0.835 358 A HN 0.707 nan 8.150 nan 0.000 0.461 359 S N -1.099 114.621 115.700 0.034 0.000 2.668 359 S HA 0.404 4.873 4.470 -0.001 0.000 0.244 359 S C -0.339 174.288 174.600 0.045 0.000 1.140 359 S CA -0.389 57.829 58.200 0.031 0.000 1.134 359 S CB 0.082 63.294 63.200 0.020 0.000 0.954 359 S HN 0.553 nan 8.310 nan 0.000 0.490 360 K N 1.334 121.775 120.400 0.069 0.000 2.583 360 K HA 0.425 4.745 4.320 -0.001 0.000 0.260 360 K C -2.166 174.521 176.600 0.145 0.000 0.931 360 K CA -0.475 55.876 56.287 0.105 0.000 0.849 360 K CB 1.699 34.266 32.500 0.112 0.000 1.347 360 K HN 0.275 nan 8.250 nan 0.000 0.425 361 I N 2.649 123.311 120.570 0.152 0.000 2.418 361 I HA 0.469 4.639 4.170 -0.001 0.000 0.287 361 I C -0.145 176.038 176.117 0.111 0.000 1.008 361 I CA -0.311 61.077 61.300 0.145 0.000 1.104 361 I CB 1.507 39.570 38.000 0.105 0.000 1.264 361 I HN 0.700 nan 8.210 nan 0.000 0.438 362 G N 6.504 115.330 108.800 0.043 0.000 2.377 362 G HA2 0.506 4.466 3.960 -0.001 0.000 0.299 362 G HA3 0.506 4.466 3.960 -0.001 0.000 0.299 362 G C -0.695 174.045 174.900 -0.267 0.000 1.150 362 G CA -0.627 44.196 45.100 -0.463 0.000 0.847 362 G HN 0.630 nan 8.290 nan 0.000 0.501 363 R N 1.101 121.341 120.500 -0.433 0.000 2.388 363 R HA 0.232 4.572 4.340 -0.001 0.000 0.314 363 R C -1.306 174.664 176.300 -0.551 0.000 0.959 363 R CA -0.519 55.414 56.100 -0.278 0.000 0.851 363 R CB 1.525 31.814 30.300 -0.019 0.000 1.168 363 R HN 0.563 nan 8.270 nan 0.000 0.472 364 W N 3.132 124.153 121.300 -0.466 0.000 2.417 364 W HA 0.377 5.037 4.660 -0.000 0.000 0.317 364 W C -0.244 176.026 176.519 -0.415 0.000 1.121 364 W CA -0.072 57.025 57.345 -0.412 0.000 1.208 364 W CB 0.708 29.858 29.460 -0.517 0.000 1.253 364 W HN 0.429 nan 8.180 nan 0.000 0.533 365 Y N 0.802 121.235 120.300 0.221 0.000 2.605 365 Y HA 0.598 5.147 4.550 -0.001 0.000 0.343 365 Y C 0.256 176.277 175.900 0.201 0.000 1.036 365 Y CA -1.347 56.881 58.100 0.214 0.000 1.065 365 Y CB 2.056 40.585 38.460 0.115 0.000 1.288 365 Y HN 0.319 nan 8.280 nan 0.000 0.481 366 S N 1.398 117.306 115.700 0.346 0.000 2.599 366 S HA 0.938 5.408 4.470 -0.001 0.000 0.294 366 S C -1.082 173.649 174.600 0.219 0.000 1.094 366 S CA -1.028 57.338 58.200 0.277 0.000 0.931 366 S CB 2.683 65.987 63.200 0.172 0.000 1.093 366 S HN 0.864 nan 8.310 nan 0.000 0.488 367 R N -0.455 120.176 120.500 0.219 0.000 2.643 367 R HA 0.546 4.886 4.340 -0.001 0.000 0.269 367 R C -0.820 175.562 176.300 0.136 0.000 1.037 367 R CA -0.680 55.491 56.100 0.118 0.000 0.894 367 R CB 0.617 30.908 30.300 -0.014 0.000 1.238 367 R HN 0.781 nan 8.270 nan 0.000 0.459 368 T N 0.564 115.169 114.554 0.086 0.000 2.939 368 T HA -0.012 4.338 4.350 -0.001 0.000 0.319 368 T C 1.159 175.906 174.700 0.078 0.000 1.082 368 T CA -0.330 61.813 62.100 0.072 0.000 1.133 368 T CB 0.380 69.267 68.868 0.030 0.000 1.019 368 T HN 0.601 nan 8.240 nan 0.000 0.548 369 M N 1.849 121.492 119.600 0.071 0.000 2.175 369 M HA 0.097 4.577 4.480 -0.001 0.000 0.264 369 M C 1.474 177.801 176.300 0.046 0.000 1.063 369 M CA 0.942 56.281 55.300 0.066 0.000 1.119 369 M CB -0.762 31.868 32.600 0.049 0.000 1.377 369 M HN 0.833 nan 8.290 nan 0.000 0.415 370 S N -0.326 115.392 115.700 0.029 0.000 2.562 370 S HA 0.165 4.634 4.470 -0.001 0.000 0.275 370 S C 1.071 175.674 174.600 0.005 0.000 1.281 370 S CA -0.450 57.758 58.200 0.014 0.000 1.045 370 S CB 0.840 64.041 63.200 0.002 0.000 0.962 370 S HN 0.308 nan 8.310 nan 0.000 0.503 371 K N 2.011 122.413 120.400 0.003 0.000 2.283 371 K HA -0.005 4.314 4.320 -0.001 0.000 0.202 371 K C 0.883 177.475 176.600 -0.014 0.000 1.048 371 K CA 1.318 57.605 56.287 -0.001 0.000 0.948 371 K CB 0.040 32.544 32.500 0.005 0.000 0.742 371 K HN 0.629 nan 8.250 nan 0.000 0.458 372 T N -0.457 114.082 114.554 -0.025 0.000 2.986 372 T HA 0.154 4.504 4.350 -0.001 0.000 0.264 372 T C 0.029 174.690 174.700 -0.064 0.000 0.964 372 T CA -0.096 61.980 62.100 -0.040 0.000 0.895 372 T CB 0.783 69.631 68.868 -0.032 0.000 1.163 372 T HN -0.037 nan 8.240 nan 0.000 0.517 373 K N 1.283 121.644 120.400 -0.065 0.000 2.350 373 K HA 0.523 4.843 4.320 -0.001 0.000 0.241 373 K C -0.443 176.078 176.600 -0.132 0.000 0.994 373 K CA -0.920 55.308 56.287 -0.099 0.000 0.839 373 K CB 1.991 34.457 32.500 -0.056 0.000 1.244 373 K HN -0.116 nan 8.250 nan 0.000 0.443 374 R N 1.593 121.946 120.500 -0.244 0.000 4.680 374 R HA 0.229 4.568 4.340 -0.001 0.000 0.222 374 R C -0.413 175.837 176.300 -0.083 0.000 1.803 374 R CA -0.043 55.861 56.100 -0.327 0.000 1.560 374 R CB -0.054 29.646 30.300 -0.999 0.000 1.412 374 R HN 0.217 nan 8.270 nan 0.000 0.815 375 M N 0.488 120.085 119.600 -0.005 0.000 2.321 375 M HA 0.383 4.863 4.480 -0.001 0.000 0.315 375 M C 0.493 176.829 176.300 0.059 0.000 1.052 375 M CA -0.581 54.753 55.300 0.057 0.000 0.936 375 M CB 1.577 34.202 32.600 0.042 0.000 1.639 375 M HN 0.509 nan 8.290 nan 0.000 0.433 376 G N 2.755 111.602 108.800 0.077 0.000 2.856 376 G HA2 -0.029 3.931 3.960 -0.001 0.000 0.674 376 G HA3 -0.029 3.931 3.960 -0.001 0.000 0.674 376 G C -1.219 173.726 174.900 0.075 0.000 1.519 376 G CA -0.628 44.511 45.100 0.065 0.000 0.940 376 G HN 0.744 nan 8.290 nan 0.000 0.564 377 M N 0.850 120.485 119.600 0.058 0.000 2.277 377 M HA 0.667 5.146 4.480 -0.001 0.000 0.282 377 M C 0.056 176.368 176.300 0.019 0.000 1.074 377 M CA 0.399 55.736 55.300 0.062 0.000 0.954 377 M CB 1.893 34.531 32.600 0.064 0.000 1.672 377 M HN 1.717 nan 8.290 nan 0.000 0.471 378 G N 3.363 112.209 108.800 0.077 0.000 2.420 378 G HA2 0.643 4.603 3.960 -0.001 0.000 0.331 378 G HA3 0.643 4.603 3.960 -0.001 0.000 0.331 378 G C -2.060 172.833 174.900 -0.011 0.000 1.168 378 G CA -0.630 44.462 45.100 -0.012 0.000 0.936 378 G HN 0.736 nan 8.290 nan 0.000 0.479 379 L N 1.508 122.619 121.223 -0.188 0.000 2.289 379 L HA 0.693 5.033 4.340 -0.001 0.000 0.285 379 L C -1.140 175.590 176.870 -0.233 0.000 1.049 379 L CA -0.856 53.934 54.840 -0.082 0.000 0.804 379 L CB 0.466 42.471 42.059 -0.089 0.000 1.195 379 L HN 0.529 nan 8.230 nan 0.000 0.428 380 Y N 3.389 123.724 120.300 0.057 0.000 2.630 380 Y HA 0.811 5.360 4.550 -0.001 0.000 0.337 380 Y C -0.442 175.401 175.900 -0.094 0.000 1.051 380 Y CA -0.769 57.331 58.100 -0.000 0.000 1.121 380 Y CB 2.188 40.649 38.460 0.002 0.000 1.299 380 Y HN 0.422 nan 8.280 nan 0.000 0.498 381 V N 1.269 121.130 119.914 -0.090 0.000 3.098 381 V HA 0.634 4.754 4.120 -0.001 0.000 0.294 381 V C -2.004 173.890 176.094 -0.332 0.000 1.351 381 V CA -0.717 61.272 62.300 -0.519 0.000 0.999 381 V CB 2.300 33.311 31.823 -1.353 0.000 1.104 381 V HN 0.786 nan 8.190 nan 0.000 0.438 382 K N 3.780 123.937 120.400 -0.404 0.000 2.525 382 K HA 0.631 4.951 4.320 -0.001 0.000 0.254 382 K C -2.293 174.099 176.600 -0.348 0.000 0.934 382 K CA -0.489 55.662 56.287 -0.226 0.000 0.802 382 K CB 1.914 34.371 32.500 -0.073 0.000 1.295 382 K HN 0.662 nan 8.250 nan 0.000 0.433 383 Y N 3.461 123.700 120.300 -0.102 0.000 2.335 383 Y HA 0.265 4.814 4.550 -0.000 0.000 0.339 383 Y C 0.079 175.959 175.900 -0.033 0.000 0.987 383 Y CA 0.086 58.148 58.100 -0.063 0.000 1.140 383 Y CB 1.069 39.495 38.460 -0.058 0.000 1.173 383 Y HN 0.776 nan 8.280 nan 0.000 0.486 384 D N 0.906 121.365 120.400 0.098 0.000 4.488 384 D HA -0.098 4.542 4.640 -0.001 0.000 0.303 384 D C 0.463 176.769 176.300 0.009 0.000 2.374 384 D CA 1.636 55.668 54.000 0.054 0.000 1.117 384 D CB -0.641 40.196 40.800 0.061 0.000 1.102 384 D HN 1.084 nan 8.370 nan 0.000 1.284 385 G N -0.262 108.535 108.800 -0.005 0.000 2.685 385 G HA2 0.157 4.117 3.960 -0.001 0.000 0.387 385 G HA3 0.157 4.117 3.960 -0.001 0.000 0.387 385 G C -1.292 173.570 174.900 -0.064 0.000 1.324 385 G CA 0.351 45.434 45.100 -0.028 0.000 0.878 385 G HN 0.847 nan 8.290 nan 0.000 0.527 386 D N 0.214 120.568 120.400 -0.077 0.000 2.381 386 D HA 0.630 5.270 4.640 -0.001 0.000 0.235 386 D C -1.099 175.096 176.300 -0.175 0.000 1.068 386 D CA -2.244 51.679 54.000 -0.129 0.000 0.832 386 D CB 1.782 42.556 40.800 -0.043 0.000 1.101 386 D HN 0.020 nan 8.370 nan 0.000 0.515 387 P HA -0.016 nan 4.420 nan 0.000 0.225 387 P C 0.941 178.136 177.300 -0.174 0.000 1.148 387 P CA 0.451 63.294 63.100 -0.428 0.000 0.779 387 P CB 0.135 31.218 31.700 -1.029 0.000 0.780 388 W N 0.245 121.424 121.300 -0.201 0.000 2.699 388 W HA 0.061 4.721 4.660 -0.001 0.000 0.249 388 W C 1.687 178.167 176.519 -0.064 0.000 1.280 388 W CA 1.703 58.996 57.345 -0.087 0.000 1.345 388 W CB -1.362 28.090 29.460 -0.014 0.000 1.128 388 W HN 0.170 nan 8.180 nan 0.000 0.642 389 T N -5.160 109.477 114.554 0.138 0.000 2.992 389 T HA 0.083 4.433 4.350 -0.001 0.000 0.255 389 T C -0.029 174.683 174.700 0.020 0.000 0.938 389 T CA -0.166 61.979 62.100 0.074 0.000 0.895 389 T CB 0.039 68.951 68.868 0.073 0.000 1.221 389 T HN -0.366 nan 8.240 nan 0.000 0.512 390 D N 3.121 123.515 120.400 -0.011 0.000 2.358 390 D HA 0.331 4.971 4.640 -0.001 0.000 0.258 390 D C 1.157 177.432 176.300 -0.042 0.000 1.223 390 D CA 0.213 54.193 54.000 -0.034 0.000 0.886 390 D CB 1.498 42.261 40.800 -0.060 0.000 1.120 390 D HN 0.453 nan 8.370 nan 0.000 0.482 391 S N 0.932 116.613 115.700 -0.031 0.000 2.548 391 S HA 0.000 4.470 4.470 -0.001 0.000 0.215 391 S C 0.502 175.065 174.600 -0.062 0.000 0.976 391 S CA -0.529 57.650 58.200 -0.035 0.000 0.908 391 S CB 0.172 63.364 63.200 -0.014 0.000 0.781 391 S HN 0.295 nan 8.310 nan 0.000 0.519 392 D N 3.254 123.618 120.400 -0.060 0.000 2.525 392 D HA 0.323 4.962 4.640 -0.001 0.000 0.235 392 D C 0.494 176.736 176.300 -0.095 0.000 1.137 392 D CA 0.556 54.517 54.000 -0.065 0.000 0.868 392 D CB 0.634 41.404 40.800 -0.050 0.000 1.180 392 D HN 0.475 nan 8.370 nan 0.000 0.465 393 A N 2.568 125.332 122.820 -0.094 0.000 2.531 393 A HA 0.112 4.432 4.320 -0.001 0.000 0.236 393 A C 0.075 177.606 177.584 -0.088 0.000 1.062 393 A CA -0.307 51.662 52.037 -0.113 0.000 0.760 393 A CB 0.171 19.119 19.000 -0.086 0.000 0.995 393 A HN 0.435 nan 8.150 nan 0.000 0.501 394 L N 1.505 122.664 121.223 -0.107 0.000 2.397 394 L HA 0.409 4.748 4.340 -0.001 0.000 0.271 394 L C 0.992 177.904 176.870 0.070 0.000 1.148 394 L CA 0.598 55.410 54.840 -0.047 0.000 0.825 394 L CB 0.786 42.777 42.059 -0.114 0.000 1.117 394 L HN 0.777 nan 8.230 nan 0.000 0.456 395 A N 4.037 126.884 122.820 0.045 0.000 2.404 395 A HA 0.360 4.680 4.320 -0.001 0.000 0.273 395 A C -0.355 177.243 177.584 0.023 0.000 1.144 395 A CA -0.483 51.570 52.037 0.027 0.000 0.806 395 A CB -0.211 18.779 19.000 -0.017 0.000 1.080 395 A HN 0.606 nan 8.150 nan 0.000 0.509 396 L N 3.802 125.009 121.223 -0.027 0.000 2.500 396 L HA 0.224 4.563 4.340 -0.001 0.000 0.272 396 L C 1.208 177.937 176.870 -0.235 0.000 1.149 396 L CA 1.124 55.764 54.840 -0.334 0.000 0.897 396 L CB 0.636 42.541 42.059 -0.258 0.000 1.178 396 L HN 0.668 nan 8.230 nan 0.000 0.473 397 S N 3.041 118.581 115.700 -0.266 0.000 2.483 397 S HA 0.535 5.005 4.470 -0.001 0.000 0.221 397 S C 0.514 175.089 174.600 -0.041 0.000 1.030 397 S CA 0.368 58.530 58.200 -0.064 0.000 0.925 397 S CB -0.077 63.175 63.200 0.087 0.000 0.795 397 S HN 1.095 nan 8.310 nan 0.000 0.511 398 G N -0.101 108.617 108.800 -0.137 0.000 2.355 398 G HA2 0.373 4.333 3.960 -0.001 0.000 0.296 398 G HA3 0.373 4.333 3.960 -0.001 0.000 0.296 398 G C -1.792 173.027 174.900 -0.136 0.000 1.507 398 G CA -0.593 44.453 45.100 -0.090 0.000 0.823 398 G HN 0.172 nan 8.290 nan 0.000 0.569 399 V N 2.327 122.194 119.914 -0.078 0.000 2.389 399 V HA 0.258 4.377 4.120 -0.001 0.000 0.264 399 V C 1.269 177.307 176.094 -0.093 0.000 1.049 399 V CA 0.007 62.264 62.300 -0.072 0.000 0.932 399 V CB 0.945 32.755 31.823 -0.021 0.000 1.011 399 V HN 0.787 nan 8.190 nan 0.000 0.475 400 M N 4.024 123.508 119.600 -0.193 0.000 2.325 400 M HA 0.147 4.626 4.480 -0.001 0.000 0.265 400 M C 0.031 176.289 176.300 -0.069 0.000 1.094 400 M CA 1.191 56.266 55.300 -0.376 0.000 1.161 400 M CB 0.439 32.644 32.600 -0.659 0.000 1.358 400 M HN 0.442 nan 8.290 nan 0.000 0.446 401 V N 0.879 120.778 119.914 -0.025 0.000 2.525 401 V HA 0.240 4.359 4.120 -0.001 0.000 0.299 401 V C -0.000 176.107 176.094 0.023 0.000 1.034 401 V CA -1.145 61.174 62.300 0.033 0.000 0.863 401 V CB 1.598 33.461 31.823 0.066 0.000 0.999 401 V HN 0.386 nan 8.190 nan 0.000 0.423 402 S N 4.564 120.275 115.700 0.017 0.000 2.584 402 S HA 0.193 4.662 4.470 -0.001 0.000 0.270 402 S C 1.171 175.787 174.600 0.027 0.000 1.346 402 S CA -0.116 58.093 58.200 0.016 0.000 1.018 402 S CB 0.670 63.873 63.200 0.006 0.000 0.899 402 S HN 0.752 nan 8.310 nan 0.000 0.542 403 M N 0.913 120.529 119.600 0.026 0.000 2.419 403 M HA -0.101 4.379 4.480 -0.001 0.000 0.260 403 M C 1.282 177.601 176.300 0.031 0.000 1.073 403 M CA 1.687 57.005 55.300 0.030 0.000 1.056 403 M CB -0.786 31.829 32.600 0.025 0.000 1.394 403 M HN 0.847 nan 8.290 nan 0.000 0.444 404 E N -0.072 120.144 120.200 0.026 0.000 2.442 404 E HA 0.064 4.413 4.350 -0.001 0.000 0.195 404 E C 0.052 176.673 176.600 0.034 0.000 1.030 404 E CA 0.376 56.791 56.400 0.026 0.000 0.869 404 E CB 0.181 29.890 29.700 0.015 0.000 0.857 404 E HN 0.467 nan 8.360 nan 0.000 0.505 405 E N 0.625 120.850 120.200 0.042 0.000 2.235 405 E HA 0.279 4.629 4.350 -0.001 0.000 0.265 405 E C -2.433 174.221 176.600 0.091 0.000 0.940 405 E CA -2.405 54.028 56.400 0.054 0.000 0.819 405 E CB 1.248 30.973 29.700 0.042 0.000 1.206 405 E HN -0.067 nan 8.360 nan 0.000 0.409 406 P HA 0.178 nan 4.420 nan 0.000 0.276 406 P C -0.479 176.975 177.300 0.256 0.000 1.230 406 P CA -0.322 62.914 63.100 0.226 0.000 0.776 406 P CB 0.738 32.541 31.700 0.170 0.000 0.888 407 G N 2.455 111.460 108.800 0.341 0.000 3.003 407 G HA2 0.388 4.347 3.960 -0.001 0.000 0.293 407 G HA3 0.388 4.347 3.960 -0.001 0.000 0.293 407 G C -0.870 174.245 174.900 0.359 0.000 1.553 407 G CA -0.404 44.872 45.100 0.294 0.000 1.078 407 G HN 0.346 nan 8.290 nan 0.000 0.550 408 W N 0.877 122.251 121.300 0.124 0.000 2.116 408 W HA 0.505 5.164 4.660 -0.000 0.000 0.645 408 W C 0.366 177.082 176.519 0.329 0.000 1.601 408 W CA -0.646 56.809 57.345 0.184 0.000 0.950 408 W CB -0.509 29.011 29.460 0.099 0.000 3.459 408 W HN 0.313 nan 8.180 nan 0.000 0.736 409 Y N 1.724 122.290 120.300 0.444 0.000 2.683 409 Y HA 0.216 4.765 4.550 -0.000 0.000 0.340 409 Y C 0.806 176.914 175.900 0.347 0.000 1.245 409 Y CA -0.570 57.745 58.100 0.358 0.000 1.485 409 Y CB -0.269 38.425 38.460 0.391 0.000 1.328 409 Y HN 0.029 nan 8.280 nan 0.000 0.603 410 S N 3.373 119.303 115.700 0.383 0.000 2.599 410 S HA 0.919 5.389 4.470 -0.001 0.000 0.287 410 S C -1.199 173.585 174.600 0.306 0.000 1.105 410 S CA -0.862 57.497 58.200 0.265 0.000 0.899 410 S CB 2.255 65.542 63.200 0.145 0.000 1.100 410 S HN 0.485 nan 8.310 nan 0.000 0.482 411 F N -1.658 118.464 119.950 0.288 0.000 2.654 411 F HA 0.903 5.429 4.527 -0.000 0.000 0.308 411 F C -0.114 175.885 175.800 0.333 0.000 1.108 411 F CA -0.956 57.214 58.000 0.283 0.000 0.957 411 F CB 0.885 40.072 39.000 0.311 0.000 1.309 411 F HN 0.890 nan 8.300 nan 0.000 0.446 412 G N 0.734 109.790 108.800 0.427 0.000 2.437 412 G HA2 0.742 4.702 3.960 -0.001 0.000 0.319 412 G HA3 0.742 4.702 3.960 -0.001 0.000 0.319 412 G C -1.683 173.569 174.900 0.586 0.000 1.158 412 G CA -0.814 44.480 45.100 0.323 0.000 0.899 412 G HN 1.202 nan 8.290 nan 0.000 0.502 413 F N -2.013 118.069 119.950 0.221 0.000 2.807 413 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 413 F C -1.224 174.659 175.800 0.139 0.000 1.162 413 F CA -1.327 56.808 58.000 0.225 0.000 0.910 413 F CB 1.396 40.596 39.000 0.333 0.000 1.314 413 F HN 0.432 nan 8.300 nan 0.000 0.454 414 E N 2.339 122.708 120.200 0.283 0.000 2.260 414 E HA 0.498 4.847 4.350 -0.001 0.000 0.266 414 E C -1.161 175.558 176.600 0.199 0.000 0.887 414 E CA -0.705 55.756 56.400 0.101 0.000 0.777 414 E CB 2.912 32.680 29.700 0.113 0.000 1.205 414 E HN 0.527 nan 8.360 nan 0.000 0.414 415 I N 2.785 123.422 120.570 0.112 0.000 2.472 415 I HA 0.183 4.353 4.170 -0.001 0.000 0.290 415 I C 0.290 176.446 176.117 0.065 0.000 1.016 415 I CA -0.674 60.705 61.300 0.131 0.000 1.348 415 I CB 0.601 38.660 38.000 0.099 0.000 1.417 415 I HN 0.199 nan 8.210 nan 0.000 0.521 416 K N 4.422 124.858 120.400 0.061 0.000 2.281 416 K HA 0.327 4.646 4.320 -0.001 0.000 0.272 416 K C -0.689 175.922 176.600 0.018 0.000 1.048 416 K CA -0.723 55.585 56.287 0.034 0.000 0.898 416 K CB 1.491 34.006 32.500 0.026 0.000 1.128 416 K HN 0.439 nan 8.250 nan 0.000 0.460 417 D N 2.096 122.501 120.400 0.009 0.000 2.447 417 D HA 0.078 4.717 4.640 -0.001 0.000 0.265 417 D C 1.088 177.390 176.300 0.004 0.000 1.250 417 D CA -0.309 53.693 54.000 0.002 0.000 1.046 417 D CB 0.932 41.729 40.800 -0.005 0.000 1.095 417 D HN 0.273 nan 8.370 nan 0.000 0.555 418 K N -0.287 120.113 120.400 0.001 0.000 2.032 418 K HA -0.122 4.197 4.320 -0.001 0.000 0.209 418 K C 1.060 177.661 176.600 0.003 0.000 1.048 418 K CA 1.385 57.673 56.287 0.001 0.000 0.927 418 K CB 0.089 32.589 32.500 -0.001 0.000 0.712 418 K HN 0.243 nan 8.250 nan 0.000 0.441 419 K N -0.888 119.514 120.400 0.003 0.000 2.520 419 K HA 0.109 4.429 4.320 -0.001 0.000 0.206 419 K C -0.544 176.060 176.600 0.007 0.000 1.122 419 K CA -0.219 56.071 56.287 0.004 0.000 1.045 419 K CB 1.060 33.561 32.500 0.002 0.000 0.932 419 K HN 0.255 nan 8.250 nan 0.000 0.571 420 c N -1.403 117.202 118.600 0.008 0.000 3.288 420 c HA 0.552 5.122 4.570 -0.001 0.000 0.318 420 c C -1.538 172.560 174.090 0.012 0.000 1.356 420 c CA -1.328 55.008 56.329 0.012 0.000 1.359 420 c CB 1.508 44.024 42.510 0.011 0.000 1.688 420 c HN 0.028 nan 8.230 nan 0.000 0.467 421 D N 1.095 121.506 120.400 0.018 0.000 2.168 421 D HA 0.512 5.151 4.640 -0.001 0.000 0.246 421 D C -0.590 175.706 176.300 -0.007 0.000 1.050 421 D CA -0.076 53.936 54.000 0.020 0.000 0.857 421 D CB 2.116 42.941 40.800 0.043 0.000 1.169 421 D HN 0.501 nan 8.370 nan 0.000 0.453 422 V N 4.949 124.841 119.914 -0.036 0.000 2.318 422 V HA 0.241 4.360 4.120 -0.001 0.000 0.271 422 V C -2.087 173.895 176.094 -0.187 0.000 1.030 422 V CA -1.535 60.698 62.300 -0.111 0.000 0.844 422 V CB 1.196 32.943 31.823 -0.126 0.000 1.015 422 V HN 0.363 nan 8.190 nan 0.000 0.460 423 P HA 0.314 nan 4.420 nan 0.000 0.276 423 P C -0.665 176.325 177.300 -0.517 0.000 1.230 423 P CA -0.070 62.885 63.100 -0.241 0.000 0.776 423 P CB 1.023 32.675 31.700 -0.081 0.000 0.888 424 c N 3.534 121.780 118.600 -0.589 0.000 3.080 424 c HA 0.624 5.194 4.570 -0.001 0.000 0.307 424 c C -0.362 173.469 174.090 -0.432 0.000 1.311 424 c CA -0.544 55.323 56.329 -0.770 0.000 1.533 424 c CB 1.863 43.583 42.510 -1.318 0.000 1.970 424 c HN 0.450 nan 8.230 nan 0.000 0.467 425 I N 2.048 122.540 120.570 -0.130 0.000 2.468 425 I HA 0.420 4.590 4.170 -0.001 0.000 0.285 425 I C 0.462 176.574 176.117 -0.007 0.000 1.039 425 I CA 0.390 61.699 61.300 0.016 0.000 1.074 425 I CB 1.166 39.262 38.000 0.160 0.000 1.228 425 I HN 0.913 nan 8.210 nan 0.000 0.436 426 G N 6.686 115.295 108.800 -0.319 0.000 2.425 426 G HA2 0.729 4.689 3.960 -0.001 0.000 0.302 426 G HA3 0.729 4.689 3.960 -0.001 0.000 0.302 426 G C -0.679 173.872 174.900 -0.583 0.000 1.159 426 G CA -0.359 44.400 45.100 -0.570 0.000 0.865 426 G HN 0.490 nan 8.290 nan 0.000 0.515 427 I N 0.519 121.052 120.570 -0.062 0.000 2.439 427 I HA 0.217 4.386 4.170 -0.001 0.000 0.285 427 I C 0.104 176.381 176.117 0.267 0.000 1.021 427 I CA -0.563 60.809 61.300 0.120 0.000 1.091 427 I CB 2.324 40.415 38.000 0.152 0.000 1.242 427 I HN 0.507 nan 8.210 nan 0.000 0.439 428 E N 7.584 128.015 120.200 0.385 0.000 2.265 428 E HA 0.236 4.586 4.350 -0.001 0.000 0.272 428 E C -0.882 175.849 176.600 0.219 0.000 1.067 428 E CA -0.213 56.393 56.400 0.343 0.000 0.900 428 E CB 0.634 30.588 29.700 0.423 0.000 1.017 428 E HN 0.536 nan 8.360 nan 0.000 0.431 429 M N 5.296 124.938 119.600 0.071 0.000 2.268 429 M HA 0.214 4.694 4.480 -0.001 0.000 0.340 429 M C -0.795 175.275 176.300 -0.383 0.000 1.099 429 M CA -0.687 54.582 55.300 -0.051 0.000 1.053 429 M CB 1.305 33.893 32.600 -0.021 0.000 1.284 429 M HN 0.195 nan 8.290 nan 0.000 0.410 430 V N 2.446 122.001 119.914 -0.597 0.000 2.811 430 V HA 0.063 4.183 4.120 -0.001 0.000 0.302 430 V C 0.470 176.037 176.094 -0.877 0.000 1.063 430 V CA -0.257 61.453 62.300 -0.984 0.000 1.088 430 V CB 0.521 31.261 31.823 -1.805 0.000 0.982 430 V HN 0.579 nan 8.190 nan 0.000 0.485 431 H N 2.747 121.497 119.070 -0.534 0.000 2.724 431 H HA 0.326 4.881 4.556 -0.000 0.000 0.278 431 H C -0.803 174.153 175.328 -0.620 0.000 1.159 431 H CA -0.592 55.184 56.048 -0.453 0.000 1.254 431 H CB 0.890 30.432 29.762 -0.368 0.000 1.412 431 H HN 0.593 nan 8.280 nan 0.000 0.488 432 D N 2.122 122.314 120.400 -0.347 0.000 2.349 432 D HA 0.248 4.888 4.640 -0.001 0.000 0.232 432 D C 0.752 176.977 176.300 -0.125 0.000 1.071 432 D CA -0.597 53.290 54.000 -0.188 0.000 0.832 432 D CB 1.033 41.873 40.800 0.067 0.000 1.086 432 D HN 0.711 nan 8.370 nan 0.000 0.504 433 G N 2.254 110.947 108.800 -0.178 0.000 3.993 433 G HA2 0.539 4.499 3.960 -0.001 0.000 0.294 433 G HA3 0.539 4.499 3.960 -0.001 0.000 0.294 433 G C 0.647 175.487 174.900 -0.100 0.000 1.043 433 G CA 0.043 45.037 45.100 -0.176 0.000 0.839 433 G HN 0.862 nan 8.290 nan 0.000 0.516 434 G N 1.059 109.842 108.800 -0.028 0.000 2.828 434 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.463 434 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.463 434 G C 0.804 175.673 174.900 -0.052 0.000 1.394 434 G CA 0.041 45.126 45.100 -0.024 0.000 0.862 434 G HN 0.834 nan 8.290 nan 0.000 0.540 435 K N -0.439 119.930 120.400 -0.051 0.000 2.439 435 K HA 0.125 4.445 4.320 -0.001 0.000 0.197 435 K C 1.264 177.853 176.600 -0.019 0.000 1.041 435 K CA 1.654 57.909 56.287 -0.053 0.000 0.970 435 K CB 0.201 32.671 32.500 -0.050 0.000 0.773 435 K HN 0.375 nan 8.250 nan 0.000 0.479 436 E N 1.065 121.254 120.200 -0.017 0.000 2.494 436 E HA 0.025 4.375 4.350 -0.001 0.000 0.193 436 E C 0.154 176.767 176.600 0.022 0.000 1.074 436 E CA 0.382 56.787 56.400 0.008 0.000 0.867 436 E CB 0.485 30.187 29.700 0.002 0.000 0.924 436 E HN 0.319 nan 8.360 nan 0.000 0.502 437 T N -0.757 113.781 114.554 -0.026 0.000 2.647 437 T HA 0.335 4.684 4.350 -0.001 0.000 0.295 437 T C -1.130 173.492 174.700 -0.131 0.000 1.126 437 T CA -0.971 61.089 62.100 -0.068 0.000 1.040 437 T CB 0.597 69.325 68.868 -0.233 0.000 1.472 437 T HN 0.196 nan 8.240 nan 0.000 0.500 438 W N 1.518 122.559 121.300 -0.431 0.000 2.079 438 W HA 0.454 5.114 4.660 -0.001 0.000 0.354 438 W C -0.425 175.969 176.519 -0.207 0.000 1.302 438 W CA -0.355 56.694 57.345 -0.493 0.000 1.281 438 W CB -0.238 28.620 29.460 -1.003 0.000 1.165 438 W HN 0.622 nan 8.180 nan 0.000 0.603 439 H N 1.146 120.258 119.070 0.070 0.000 3.177 439 H HA 0.306 4.862 4.556 -0.001 0.000 0.314 439 H C -1.364 174.021 175.328 0.096 0.000 1.059 439 H CA 0.044 56.065 56.048 -0.046 0.000 1.515 439 H CB 1.713 31.408 29.762 -0.112 0.000 1.672 439 H HN 0.496 nan 8.280 nan 0.000 0.514 440 S N 2.695 118.399 115.700 0.006 0.000 2.840 440 S HA 0.898 5.368 4.470 -0.001 0.000 0.307 440 S C -1.429 173.174 174.600 0.005 0.000 1.180 440 S CA -0.020 58.231 58.200 0.085 0.000 0.846 440 S CB 1.815 65.144 63.200 0.215 0.000 1.233 440 S HN 0.762 nan 8.310 nan 0.000 0.548 441 A N 0.331 123.228 122.820 0.128 0.000 2.475 441 A HA 0.913 5.233 4.320 -0.001 0.000 0.301 441 A C -0.311 177.373 177.584 0.165 0.000 1.059 441 A CA -0.206 51.795 52.037 -0.059 0.000 0.710 441 A CB 1.195 20.146 19.000 -0.081 0.000 1.288 441 A HN 1.258 nan 8.150 nan 0.000 0.408 442 A N 0.230 123.065 122.820 0.024 0.000 2.239 442 A HA 0.866 5.186 4.320 -0.001 0.000 0.303 442 A C 0.045 177.722 177.584 0.155 0.000 1.114 442 A CA -0.374 51.764 52.037 0.168 0.000 0.871 442 A CB 0.661 19.755 19.000 0.157 0.000 1.201 442 A HN 0.934 nan 8.150 nan 0.000 0.506 443 T N 0.770 115.433 114.554 0.182 0.000 2.965 443 T HA 0.579 4.928 4.350 -0.001 0.000 0.306 443 T C -0.417 174.364 174.700 0.135 0.000 0.991 443 T CA 0.155 62.377 62.100 0.204 0.000 1.001 443 T CB 1.119 70.130 68.868 0.238 0.000 0.984 443 T HN 1.102 nan 8.240 nan 0.000 0.446 444 A N 3.751 126.664 122.820 0.154 0.000 2.309 444 A HA 0.807 5.126 4.320 -0.001 0.000 0.298 444 A C -0.407 177.272 177.584 0.158 0.000 1.165 444 A CA -0.470 51.654 52.037 0.144 0.000 0.821 444 A CB 0.012 19.142 19.000 0.216 0.000 1.102 444 A HN 0.783 nan 8.150 nan 0.000 0.500 445 I N 2.273 122.891 120.570 0.079 0.000 2.382 445 I HA 0.308 4.478 4.170 -0.001 0.000 0.286 445 I C -1.091 174.985 176.117 -0.068 0.000 1.002 445 I CA 0.045 61.410 61.300 0.107 0.000 1.135 445 I CB 1.187 39.274 38.000 0.145 0.000 1.288 445 I HN 0.597 nan 8.210 nan 0.000 0.448 446 Y N 4.580 124.887 120.300 0.011 0.000 2.341 446 Y HA 0.587 5.136 4.550 -0.001 0.000 0.337 446 Y C 0.068 175.786 175.900 -0.303 0.000 1.014 446 Y CA -0.397 57.678 58.100 -0.042 0.000 1.111 446 Y CB 1.529 40.059 38.460 0.117 0.000 1.194 446 Y HN 0.483 nan 8.280 nan 0.000 0.462 447 c N 3.311 121.668 118.600 -0.405 0.000 2.667 447 c HA 0.418 4.988 4.570 -0.001 0.000 0.323 447 c C -0.247 173.175 174.090 -1.114 0.000 1.214 447 c CA -1.255 54.567 56.329 -0.845 0.000 1.721 447 c CB 1.540 43.746 42.510 -0.507 0.000 2.275 447 c HN 0.752 nan 8.230 nan 0.000 0.491 448 L N 4.079 124.435 121.223 -1.444 0.000 2.597 448 L HA 0.348 4.688 4.340 -0.001 0.000 0.271 448 L C -0.023 176.614 176.870 -0.388 0.000 1.157 448 L CA 1.235 55.578 54.840 -0.830 0.000 0.928 448 L CB -0.270 41.464 42.059 -0.542 0.000 1.216 448 L HN 0.766 nan 8.230 nan 0.000 0.481 449 M N 4.680 124.143 119.600 -0.228 0.000 2.234 449 M HA 0.708 5.188 4.480 -0.001 0.000 0.267 449 M C 0.118 176.392 176.300 -0.043 0.000 1.022 449 M CA -0.133 55.094 55.300 -0.121 0.000 0.993 449 M CB 1.331 33.855 32.600 -0.126 0.000 1.836 449 M HN 0.715 nan 8.290 nan 0.000 0.479 450 G N 2.123 110.913 108.800 -0.017 0.000 2.642 450 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.231 450 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.231 450 G C -0.885 174.041 174.900 0.042 0.000 1.338 450 G CA -0.037 45.069 45.100 0.010 0.000 0.883 450 G HN 1.112 nan 8.290 nan 0.000 0.570 451 S N -0.912 114.815 115.700 0.045 0.000 2.704 451 S HA 0.924 5.394 4.470 -0.001 0.000 0.305 451 S C 0.815 175.455 174.600 0.066 0.000 1.107 451 S CA 1.323 59.561 58.200 0.064 0.000 0.993 451 S CB 1.137 64.365 63.200 0.046 0.000 1.110 451 S HN 2.844 nan 8.310 nan 0.000 0.534 452 G N 0.180 109.027 108.800 0.078 0.000 2.443 452 G HA2 0.314 4.274 3.960 -0.001 0.000 0.209 452 G HA3 0.314 4.274 3.960 -0.001 0.000 0.209 452 G C -0.505 174.451 174.900 0.094 0.000 1.176 452 G CA 0.226 45.368 45.100 0.070 0.000 1.074 452 G HN 1.388 nan 8.290 nan 0.000 0.577 453 Q N -1.080 118.770 119.800 0.084 0.000 2.353 453 Q HA 0.838 5.177 4.340 -0.001 0.000 0.268 453 Q C 0.125 176.192 176.000 0.111 0.000 1.045 453 Q CA -0.205 55.657 55.803 0.097 0.000 0.811 453 Q CB 1.758 30.539 28.738 0.072 0.000 1.305 453 Q HN 1.976 nan 8.270 nan 0.000 0.447 454 L N 2.427 123.733 121.223 0.139 0.000 2.640 454 L HA -0.046 4.293 4.340 -0.001 0.000 0.280 454 L C 0.209 177.173 176.870 0.158 0.000 1.229 454 L CA 0.044 54.984 54.840 0.166 0.000 0.919 454 L CB 0.470 42.627 42.059 0.162 0.000 1.168 454 L HN 0.856 nan 8.230 nan 0.000 0.496 455 L N 5.444 126.777 121.223 0.183 0.000 2.269 455 L HA 0.201 4.541 4.340 -0.001 0.000 0.200 455 L C 0.021 177.080 176.870 0.315 0.000 1.069 455 L CA 0.965 55.904 54.840 0.164 0.000 0.804 455 L CB -0.588 41.505 42.059 0.056 0.000 0.987 455 L HN 0.596 nan 8.230 nan 0.000 0.468 456 W N 1.036 122.419 121.300 0.138 0.000 2.844 456 W HA 0.336 4.996 4.660 -0.001 0.000 0.340 456 W C -0.311 176.343 176.519 0.225 0.000 1.093 456 W CA -1.734 55.692 57.345 0.134 0.000 1.212 456 W CB 1.086 30.598 29.460 0.086 0.000 1.422 456 W HN 0.092 nan 8.180 nan 0.000 0.515 457 D N 0.783 121.292 120.400 0.181 0.000 2.388 457 D HA 0.452 5.092 4.640 -0.001 0.000 0.254 457 D C -0.670 175.643 176.300 0.021 0.000 1.111 457 D CA -0.209 53.864 54.000 0.120 0.000 0.993 457 D CB 1.409 42.213 40.800 0.007 0.000 1.118 457 D HN 0.081 nan 8.370 nan 0.000 0.502 458 T N -0.296 114.324 114.554 0.110 0.000 2.855 458 T HA 0.523 4.872 4.350 -0.001 0.000 0.281 458 T C -0.082 174.614 174.700 -0.007 0.000 1.007 458 T CA -0.748 61.378 62.100 0.042 0.000 1.009 458 T CB 1.460 70.426 68.868 0.163 0.000 0.983 458 T HN 0.485 nan 8.240 nan 0.000 0.455 459 V N 0.090 119.974 119.914 -0.051 0.000 2.864 459 V HA 0.690 4.810 4.120 -0.001 0.000 0.314 459 V C 1.151 177.248 176.094 0.004 0.000 1.073 459 V CA -0.575 61.707 62.300 -0.030 0.000 0.956 459 V CB 1.341 33.121 31.823 -0.071 0.000 1.023 459 V HN 0.946 nan 8.190 nan 0.000 0.435 460 T N -1.198 113.380 114.554 0.041 0.000 3.023 460 T HA 0.197 4.546 4.350 -0.001 0.000 0.266 460 T C 1.722 176.457 174.700 0.057 0.000 1.093 460 T CA 1.433 63.589 62.100 0.094 0.000 1.129 460 T CB -0.427 68.576 68.868 0.224 0.000 0.899 460 T HN 2.548 nan 8.240 nan 0.000 0.491 461 G N 0.739 109.551 108.800 0.020 0.000 2.205 461 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.269 461 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.269 461 G C 0.146 175.043 174.900 -0.006 0.000 0.977 461 G CA 0.357 45.451 45.100 -0.010 0.000 0.652 461 G HN 0.765 nan 8.290 nan 0.000 0.539 462 V N 1.144 121.080 119.914 0.037 0.000 2.432 462 V HA 0.496 4.616 4.120 -0.001 0.000 0.275 462 V C 0.029 176.136 176.094 0.022 0.000 1.043 462 V CA -0.444 61.864 62.300 0.013 0.000 0.925 462 V CB 1.808 33.605 31.823 -0.043 0.000 0.985 462 V HN 0.352 nan 8.190 nan 0.000 0.466 463 D N 4.544 124.951 120.400 0.013 0.000 2.280 463 D HA 0.323 4.962 4.640 -0.001 0.000 0.236 463 D C 0.730 177.050 176.300 0.034 0.000 1.082 463 D CA -0.409 53.599 54.000 0.012 0.000 0.834 463 D CB 1.595 42.401 40.800 0.011 0.000 1.100 463 D HN 0.458 nan 8.370 nan 0.000 0.486 464 M N 2.596 122.180 119.600 -0.026 0.000 2.557 464 M HA 0.004 4.484 4.480 -0.001 0.000 0.259 464 M C 1.575 177.869 176.300 -0.009 0.000 1.086 464 M CA 0.391 55.640 55.300 -0.087 0.000 1.096 464 M CB 0.165 32.533 32.600 -0.387 0.000 1.424 464 M HN 0.484 nan 8.290 nan 0.000 0.488 465 A N 0.375 123.201 122.820 0.011 0.000 2.169 465 A HA 0.214 4.534 4.320 -0.001 0.000 0.212 465 A C 1.150 178.784 177.584 0.084 0.000 1.153 465 A CA 0.216 52.274 52.037 0.036 0.000 0.756 465 A CB -0.147 18.861 19.000 0.014 0.000 0.813 465 A HN 0.335 nan 8.150 nan 0.000 0.471 466 L N 0.000 121.285 121.223 0.104 0.000 2.949 466 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 466 L CA 0.000 54.897 54.840 0.094 0.000 0.813 466 L CB 0.000 42.098 42.059 0.064 0.000 0.961 466 L HN 0.000 nan 8.230 nan 0.000 0.502