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 3a62_1_A DATA FIRST_RESID 85 DATA SEQUENCE KIRPECFELL RVLGKGGYGK VFQVRKVTGA NTGKIFAMKV LKKXXXXXXX DATA SEQUENCE XXXXXXXAER NILEEVKHPF IVDLIYAFQT GGKLYLILEY LSGGELFMQL DATA SEQUENCE EREGIFMEDT ACFYLAEISM ALGHLHQKGI IYRDLKPENI MLNHQGHVKL DATA SEQUENCE TDFGLCXXXX XXXXXXHXFC GTIEYMAPEI LMRSGHNRAV DWWSLGALMY DATA SEQUENCE DMLTGAPPFT GENRKKTIDK ILKCKLNLPP YLTQEARDLL KKLLKRNAAS DATA SEQUENCE RLGAGPGDAG EVQAHPFFRH INWEELLARK VEPPFKPL 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 85 K HA 0.000 nan 4.320 nan 0.000 0.191 85 K C 0.000 176.435 176.600 -0.275 0.000 0.988 85 K CA 0.000 56.182 56.287 -0.174 0.000 0.838 85 K CB 0.000 32.420 32.500 -0.133 0.000 1.064 86 I N 3.974 124.337 120.570 -0.345 0.000 2.474 86 I HA 0.313 4.514 4.170 0.052 0.000 0.287 86 I C -0.538 175.099 176.117 -0.799 0.000 1.048 86 I CA -0.112 60.857 61.300 -0.551 0.000 1.383 86 I CB 0.599 38.254 38.000 -0.576 0.000 1.412 86 I HN 0.405 nan 8.210 nan 0.000 0.531 87 R N 4.917 124.901 120.500 -0.860 0.000 2.712 87 R HA 0.431 4.802 4.340 0.052 0.000 0.272 87 R C -2.829 173.187 176.300 -0.474 0.000 1.032 87 R CA -1.440 54.176 56.100 -0.806 0.000 0.874 87 R CB 0.241 30.282 30.300 -0.431 0.000 1.256 87 R HN 0.182 nan 8.270 nan 0.000 0.468 88 P HA -0.196 nan 4.420 nan 0.000 0.218 88 P C 0.377 177.690 177.300 0.021 0.000 1.146 88 P CA 1.306 64.345 63.100 -0.101 0.000 0.813 88 P CB 0.153 31.666 31.700 -0.311 0.000 0.778 89 E N -1.586 118.557 120.200 -0.095 0.000 2.489 89 E HA 0.009 4.390 4.350 0.052 0.000 0.193 89 E C 1.192 177.684 176.600 -0.180 0.000 1.057 89 E CA 0.285 56.631 56.400 -0.091 0.000 0.866 89 E CB -1.331 28.312 29.700 -0.095 0.000 0.916 89 E HN 0.275 nan 8.360 nan 0.000 0.500 90 C N 0.724 119.819 119.300 -0.342 0.000 2.491 90 C HA 0.125 4.616 4.460 0.052 0.000 0.277 90 C C 0.474 174.956 174.990 -0.847 0.000 1.455 90 C CA 0.015 58.646 59.018 -0.645 0.000 1.758 90 C CB -1.648 25.528 27.740 -0.939 0.000 1.745 90 C HN 0.166 nan 8.230 nan 0.000 0.558 91 F N 0.996 120.922 119.950 -0.040 0.000 2.551 91 F HA 0.431 4.989 4.527 0.052 0.000 0.316 91 F C 0.023 175.820 175.800 -0.006 0.000 1.089 91 F CA -0.934 57.076 58.000 0.017 0.000 0.915 91 F CB 0.994 40.036 39.000 0.069 0.000 1.186 91 F HN 0.092 nan 8.300 nan 0.000 0.456 92 E N 1.971 122.273 120.200 0.171 0.000 2.202 92 E HA 0.611 4.992 4.350 0.052 0.000 0.272 92 E C -1.453 175.193 176.600 0.077 0.000 0.951 92 E CA -1.046 55.405 56.400 0.084 0.000 0.813 92 E CB 1.947 31.673 29.700 0.043 0.000 1.151 92 E HN 0.279 nan 8.360 nan 0.000 0.398 93 L N 2.676 123.901 121.223 0.003 0.000 2.380 93 L HA 0.152 4.523 4.340 0.052 0.000 0.273 93 L C 0.806 177.697 176.870 0.036 0.000 1.138 93 L CA 0.267 55.091 54.840 -0.028 0.000 0.832 93 L CB 0.558 42.522 42.059 -0.160 0.000 1.124 93 L HN 0.786 nan 8.230 nan 0.000 0.454 94 L N 2.370 123.636 121.223 0.070 0.000 2.519 94 L HA 0.332 4.703 4.340 0.052 0.000 0.194 94 L C 0.576 177.494 176.870 0.081 0.000 1.072 94 L CA 0.079 54.952 54.840 0.055 0.000 0.845 94 L CB 0.126 42.195 42.059 0.017 0.000 1.138 94 L HN 0.724 nan 8.230 nan 0.000 0.487 95 R N -1.095 119.481 120.500 0.126 0.000 2.733 95 R HA 0.519 4.890 4.340 0.052 0.000 0.272 95 R C -1.526 174.903 176.300 0.215 0.000 1.029 95 R CA -0.815 55.371 56.100 0.144 0.000 0.888 95 R CB 1.701 32.053 30.300 0.086 0.000 1.251 95 R HN -0.263 nan 8.270 nan 0.000 0.464 96 V N 2.880 122.880 119.914 0.145 0.000 2.432 96 V HA 0.157 4.308 4.120 0.052 0.000 0.271 96 V C 1.278 177.357 176.094 -0.025 0.000 1.046 96 V CA -0.383 61.914 62.300 -0.006 0.000 0.945 96 V CB 1.041 32.818 31.823 -0.077 0.000 0.992 96 V HN 0.651 nan 8.190 nan 0.000 0.471 97 L N 3.829 125.021 121.223 -0.051 0.000 2.202 97 L HA 0.438 4.809 4.340 0.052 0.000 0.205 97 L C 1.077 177.916 176.870 -0.052 0.000 1.083 97 L CA 1.001 55.838 54.840 -0.004 0.000 0.790 97 L CB -0.009 42.082 42.059 0.054 0.000 0.942 97 L HN 0.826 nan 8.230 nan 0.000 0.452 98 G N -0.416 108.309 108.800 -0.125 0.000 2.473 98 G HA2 0.238 4.229 3.960 0.052 0.000 0.298 98 G HA3 0.238 4.229 3.960 0.052 0.000 0.298 98 G C -1.441 173.352 174.900 -0.177 0.000 1.575 98 G CA -0.742 44.281 45.100 -0.128 0.000 0.846 98 G HN -0.229 nan 8.290 nan 0.000 0.585 99 K N -0.551 119.758 120.400 -0.152 0.000 2.127 99 K HA 0.809 5.160 4.320 0.052 0.000 0.240 99 K C 0.301 176.819 176.600 -0.138 0.000 1.024 99 K CA 0.094 56.292 56.287 -0.148 0.000 0.918 99 K CB 1.684 34.116 32.500 -0.113 0.000 1.108 99 K HN 1.475 nan 8.250 nan 0.000 0.485 100 G N -1.162 107.552 108.800 -0.142 0.000 2.329 100 G HA2 0.356 4.347 3.960 0.052 0.000 0.308 100 G HA3 0.356 4.347 3.960 0.052 0.000 0.308 100 G C -0.009 174.764 174.900 -0.212 0.000 1.587 100 G CA -0.068 44.929 45.100 -0.171 0.000 0.978 100 G HN 0.837 nan 8.290 nan 0.000 0.685 101 G N 0.331 108.943 108.800 -0.312 0.000 2.596 101 G HA2 -0.138 3.853 3.960 0.052 0.000 0.304 101 G HA3 -0.138 3.853 3.960 0.052 0.000 0.304 101 G C 0.422 174.969 174.900 -0.588 0.000 1.189 101 G CA 1.392 46.213 45.100 -0.465 0.000 0.986 101 G HN 1.774 nan 8.290 nan 0.000 0.548 102 Y N 2.541 122.770 120.300 -0.118 0.000 2.699 102 Y HA 0.565 5.146 4.550 0.052 0.000 0.282 102 Y C 1.153 177.003 175.900 -0.083 0.000 1.058 102 Y CA 0.076 58.126 58.100 -0.084 0.000 1.194 102 Y CB 0.767 39.189 38.460 -0.065 0.000 1.193 102 Y HN 0.872 nan 8.280 nan 0.000 0.562 103 G N -0.130 108.664 108.800 -0.011 0.000 2.680 103 G HA2 0.601 4.592 3.960 0.052 0.000 0.290 103 G HA3 0.601 4.592 3.960 0.052 0.000 0.290 103 G C -1.263 173.570 174.900 -0.112 0.000 1.355 103 G CA -1.008 44.062 45.100 -0.050 0.000 0.903 103 G HN -0.092 nan 8.290 nan 0.000 0.474 104 K N -0.384 119.923 120.400 -0.155 0.000 2.203 104 K HA 0.643 4.994 4.320 0.052 0.000 0.251 104 K C -1.136 175.241 176.600 -0.371 0.000 0.944 104 K CA -0.719 55.360 56.287 -0.347 0.000 0.829 104 K CB 2.667 34.828 32.500 -0.566 0.000 1.125 104 K HN 0.200 nan 8.250 nan 0.000 0.430 105 V N 3.919 123.575 119.914 -0.430 0.000 2.409 105 V HA 0.426 4.577 4.120 0.052 0.000 0.291 105 V C -0.924 174.977 176.094 -0.322 0.000 1.020 105 V CA -0.752 61.401 62.300 -0.245 0.000 0.848 105 V CB 0.649 32.409 31.823 -0.104 0.000 0.990 105 V HN 0.551 nan 8.190 nan 0.000 0.430 106 F N 2.051 122.014 119.950 0.021 0.000 2.492 106 F HA 0.522 5.081 4.527 0.053 0.000 0.327 106 F C 0.402 176.224 175.800 0.037 0.000 1.079 106 F CA -0.649 57.370 58.000 0.031 0.000 0.967 106 F CB 1.600 40.622 39.000 0.037 0.000 1.169 106 F HN 0.401 nan 8.300 nan 0.000 0.472 107 Q N 2.731 122.653 119.800 0.203 0.000 2.288 107 Q HA 0.557 4.928 4.340 0.052 0.000 0.258 107 Q C -1.131 174.919 176.000 0.084 0.000 0.957 107 Q CA -0.535 55.299 55.803 0.052 0.000 0.919 107 Q CB 1.175 29.848 28.738 -0.107 0.000 1.185 107 Q HN 0.669 nan 8.270 nan 0.000 0.408 108 V N 1.175 121.142 119.914 0.088 0.000 3.102 108 V HA 0.714 4.865 4.120 0.052 0.000 0.312 108 V C -1.161 175.048 176.094 0.191 0.000 1.135 108 V CA -1.244 61.149 62.300 0.154 0.000 1.022 108 V CB 2.011 33.956 31.823 0.204 0.000 1.056 108 V HN 0.889 nan 8.190 nan 0.000 0.436 109 R N 1.694 122.324 120.500 0.218 0.000 2.437 109 R HA 0.518 4.889 4.340 0.052 0.000 0.310 109 R C -0.512 175.973 176.300 0.308 0.000 0.955 109 R CA -0.689 55.538 56.100 0.212 0.000 0.851 109 R CB 1.639 31.996 30.300 0.095 0.000 1.161 109 R HN 0.957 nan 8.270 nan 0.000 0.446 110 K N 3.110 123.738 120.400 0.380 0.000 2.322 110 K HA 0.112 4.463 4.320 0.052 0.000 0.283 110 K C 0.633 177.246 176.600 0.023 0.000 1.042 110 K CA -0.284 56.113 56.287 0.184 0.000 0.958 110 K CB 1.125 33.836 32.500 0.352 0.000 0.984 110 K HN 0.529 nan 8.250 nan 0.000 0.473 111 V N -0.286 119.560 119.914 -0.112 0.000 3.645 111 V HA 0.135 4.286 4.120 0.052 0.000 0.275 111 V C 0.353 176.384 176.094 -0.104 0.000 1.356 111 V CA 0.287 62.540 62.300 -0.079 0.000 1.051 111 V CB -0.037 31.742 31.823 -0.073 0.000 0.828 111 V HN 0.791 nan 8.190 nan 0.000 0.441 112 T N -1.635 112.818 114.554 -0.168 0.000 2.918 112 T HA 0.796 5.177 4.350 0.052 0.000 0.286 112 T C 0.368 174.999 174.700 -0.114 0.000 1.026 112 T CA 0.078 62.086 62.100 -0.153 0.000 1.031 112 T CB 1.410 70.148 68.868 -0.217 0.000 1.046 112 T HN 1.897 nan 8.240 nan 0.000 0.479 113 G N 0.378 109.133 108.800 -0.075 0.000 2.685 113 G HA2 0.280 4.271 3.960 0.052 0.000 0.387 113 G HA3 0.280 4.271 3.960 0.052 0.000 0.387 113 G C 0.797 175.702 174.900 0.009 0.000 1.324 113 G CA -0.197 44.881 45.100 -0.038 0.000 0.878 113 G HN 1.581 nan 8.290 nan 0.000 0.527 114 A N -0.572 122.270 122.820 0.036 0.000 1.940 114 A HA -0.027 4.324 4.320 0.052 0.000 0.219 114 A C 1.833 179.462 177.584 0.077 0.000 1.176 114 A CA 2.394 54.461 52.037 0.051 0.000 0.631 114 A CB -0.346 18.690 19.000 0.061 0.000 0.814 114 A HN 0.829 nan 8.150 nan 0.000 0.446 115 N N 0.419 119.194 118.700 0.125 0.000 2.362 115 N HA 0.072 4.843 4.740 0.052 0.000 0.211 115 N C -0.401 175.201 175.510 0.153 0.000 1.170 115 N CA 0.185 53.344 53.050 0.182 0.000 0.828 115 N CB -0.406 38.295 38.487 0.356 0.000 1.034 115 N HN 0.281 nan 8.380 nan 0.000 0.475 116 T N -0.140 114.460 114.554 0.077 0.000 2.905 116 T HA 0.233 4.614 4.350 0.052 0.000 0.299 116 T C 1.409 176.139 174.700 0.049 0.000 1.024 116 T CA 1.164 63.290 62.100 0.044 0.000 1.151 116 T CB 0.441 69.315 68.868 0.010 0.000 0.987 116 T HN 0.527 nan 8.240 nan 0.000 0.535 117 G N 2.832 111.663 108.800 0.051 0.000 2.253 117 G HA2 -0.270 3.721 3.960 0.052 0.000 0.251 117 G HA3 -0.270 3.721 3.960 0.052 0.000 0.251 117 G C 0.204 175.117 174.900 0.022 0.000 0.998 117 G CA 0.445 45.565 45.100 0.033 0.000 0.621 117 G HN 0.833 nan 8.290 nan 0.000 0.524 118 K N 0.997 121.421 120.400 0.040 0.000 2.326 118 K HA 0.495 4.846 4.320 0.052 0.000 0.275 118 K C 0.378 176.864 176.600 -0.190 0.000 1.018 118 K CA -0.613 55.624 56.287 -0.083 0.000 0.962 118 K CB 0.205 32.671 32.500 -0.056 0.000 0.953 118 K HN 0.059 nan 8.250 nan 0.000 0.475 119 I N 4.945 125.299 120.570 -0.360 0.000 2.428 119 I HA 0.356 4.557 4.170 0.052 0.000 0.296 119 I C -0.195 175.611 176.117 -0.517 0.000 0.985 119 I CA -0.225 60.905 61.300 -0.283 0.000 1.260 119 I CB 0.581 38.459 38.000 -0.202 0.000 1.389 119 I HN 0.627 nan 8.210 nan 0.000 0.484 120 F N 2.342 122.350 119.950 0.096 0.000 2.692 120 F HA 0.710 5.268 4.527 0.051 0.000 0.320 120 F C 0.098 175.959 175.800 0.102 0.000 1.123 120 F CA -0.919 57.168 58.000 0.146 0.000 0.961 120 F CB 1.672 40.769 39.000 0.162 0.000 1.383 120 F HN 0.420 nan 8.300 nan 0.000 0.483 121 A N 1.610 124.659 122.820 0.382 0.000 2.325 121 A HA 0.832 5.183 4.320 0.052 0.000 0.333 121 A C -1.119 176.564 177.584 0.166 0.000 1.155 121 A CA -0.586 51.604 52.037 0.255 0.000 0.814 121 A CB 1.351 20.509 19.000 0.264 0.000 1.206 121 A HN 0.814 nan 8.150 nan 0.000 0.482 122 M N 2.539 122.223 119.600 0.139 0.000 2.204 122 M HA 0.418 4.929 4.480 0.052 0.000 0.293 122 M C -0.925 175.447 176.300 0.121 0.000 0.994 122 M CA -0.381 54.966 55.300 0.078 0.000 0.925 122 M CB 1.300 33.921 32.600 0.035 0.000 1.577 122 M HN 0.700 nan 8.290 nan 0.000 0.439 123 K N 4.549 124.967 120.400 0.030 0.000 2.234 123 K HA 0.575 4.926 4.320 0.052 0.000 0.277 123 K C -1.785 174.764 176.600 -0.084 0.000 1.038 123 K CA -0.569 55.709 56.287 -0.015 0.000 0.888 123 K CB 1.263 33.742 32.500 -0.034 0.000 1.091 123 K HN 0.611 nan 8.250 nan 0.000 0.467 124 V N 6.034 125.899 119.914 -0.081 0.000 2.357 124 V HA 0.308 4.459 4.120 0.052 0.000 0.284 124 V C -0.778 175.212 176.094 -0.174 0.000 1.018 124 V CA -0.957 61.198 62.300 -0.241 0.000 0.841 124 V CB 1.091 32.835 31.823 -0.132 0.000 0.991 124 V HN 0.643 nan 8.190 nan 0.000 0.437 125 L N 6.556 127.657 121.223 -0.205 0.000 2.313 125 L HA 0.575 4.946 4.340 0.052 0.000 0.283 125 L C 0.066 176.878 176.870 -0.097 0.000 1.013 125 L CA -0.579 54.199 54.840 -0.103 0.000 0.816 125 L CB 1.616 43.634 42.059 -0.069 0.000 1.236 125 L HN 0.432 nan 8.230 nan 0.000 0.419 126 K N 5.138 125.511 120.400 -0.046 0.000 2.315 126 K HA 0.189 4.540 4.320 0.052 0.000 0.291 126 K C 0.251 176.829 176.600 -0.036 0.000 1.074 126 K CA -0.364 55.900 56.287 -0.040 0.000 0.936 126 K CB 0.254 32.740 32.500 -0.023 0.000 1.049 126 K HN 0.384 nan 8.250 nan 0.000 0.471 143 E N 0.521 120.731 120.200 0.018 0.000 2.072 143 E HA -0.186 4.195 4.350 0.052 0.000 0.190 143 E C 2.038 178.646 176.600 0.013 0.000 0.982 143 E CA 1.416 57.839 56.400 0.038 0.000 0.803 143 E CB -0.205 29.527 29.700 0.053 0.000 0.755 143 E HN 0.537 nan 8.360 nan 0.000 0.453 144 R N 0.308 120.812 120.500 0.008 0.000 2.120 144 R HA -0.064 4.307 4.340 0.052 0.000 0.234 144 R C 1.890 178.183 176.300 -0.011 0.000 1.123 144 R CA 1.571 57.673 56.100 0.003 0.000 0.975 144 R CB -0.420 29.885 30.300 0.008 0.000 0.866 144 R HN 0.100 nan 8.270 nan 0.000 0.446 145 N N 1.091 119.780 118.700 -0.018 0.000 2.171 145 N HA -0.035 4.736 4.740 0.052 0.000 0.184 145 N C 1.884 177.357 175.510 -0.062 0.000 1.021 145 N CA 1.321 54.355 53.050 -0.026 0.000 0.854 145 N CB -0.090 38.386 38.487 -0.018 0.000 0.994 145 N HN 0.274 nan 8.380 nan 0.000 0.426 146 I N 1.027 121.534 120.570 -0.106 0.000 2.142 146 I HA -0.249 3.952 4.170 0.052 0.000 0.240 146 I C 2.013 177.990 176.117 -0.233 0.000 1.078 146 I CA 0.968 62.136 61.300 -0.221 0.000 1.343 146 I CB -0.266 37.500 38.000 -0.390 0.000 1.046 146 I HN 0.047 nan 8.210 nan 0.000 0.405 147 L N 0.197 121.318 121.223 -0.171 0.000 2.131 147 L HA -0.203 4.168 4.340 0.052 0.000 0.210 147 L C 2.472 179.320 176.870 -0.036 0.000 1.092 147 L CA 1.121 55.908 54.840 -0.087 0.000 0.759 147 L CB -0.416 41.647 42.059 0.007 0.000 0.903 147 L HN 0.226 nan 8.230 nan 0.000 0.435 148 E N 0.163 120.345 120.200 -0.029 0.000 2.152 148 E HA -0.240 4.141 4.350 0.052 0.000 0.192 148 E C 1.990 178.588 176.600 -0.004 0.000 0.983 148 E CA 0.800 57.197 56.400 -0.005 0.000 0.818 148 E CB 0.192 29.893 29.700 0.003 0.000 0.758 148 E HN 0.275 nan 8.360 nan 0.000 0.467 149 E N -0.525 119.662 120.200 -0.022 0.000 2.216 149 E HA 0.008 4.389 4.350 0.052 0.000 0.192 149 E C -0.194 176.426 176.600 0.033 0.000 0.988 149 E CA 0.203 56.599 56.400 -0.008 0.000 0.834 149 E CB 0.287 29.966 29.700 -0.034 0.000 0.772 149 E HN 0.016 nan 8.360 nan 0.000 0.479 150 V N 1.183 121.117 119.914 0.034 0.000 2.732 150 V HA 0.271 4.422 4.120 0.052 0.000 0.297 150 V C -0.003 176.159 176.094 0.115 0.000 1.060 150 V CA -0.139 62.245 62.300 0.139 0.000 1.038 150 V CB 1.350 33.210 31.823 0.062 0.000 1.003 150 V HN 0.073 nan 8.190 nan 0.000 0.481 151 K N 2.758 123.242 120.400 0.141 0.000 2.740 151 K HA 0.500 4.851 4.320 0.052 0.000 0.246 151 K C -1.383 175.104 176.600 -0.189 0.000 1.021 151 K CA -0.488 55.797 56.287 -0.003 0.000 1.021 151 K CB 0.678 33.197 32.500 0.030 0.000 1.233 151 K HN 0.938 nan 8.250 nan 0.000 0.497 152 H N 2.323 121.190 119.070 -0.337 0.000 2.996 152 H HA 0.314 4.901 4.556 0.052 0.000 0.368 152 H C -2.091 173.052 175.328 -0.309 0.000 1.185 152 H CA -1.699 54.084 56.048 -0.441 0.000 1.160 152 H CB 2.067 31.466 29.762 -0.605 0.000 1.820 152 H HN 0.254 nan 8.280 nan 0.000 0.547 153 P HA -0.083 nan 4.420 nan 0.000 0.225 153 P C 0.001 177.040 177.300 -0.436 0.000 1.148 153 P CA 1.045 63.784 63.100 -0.601 0.000 0.779 153 P CB 0.248 31.380 31.700 -0.947 0.000 0.780 154 F N -0.761 119.303 119.950 0.191 0.000 2.698 154 F HA 0.378 4.936 4.527 0.053 0.000 0.304 154 F C 1.016 176.879 175.800 0.105 0.000 1.108 154 F CA -0.819 57.278 58.000 0.162 0.000 1.263 154 F CB 0.077 39.190 39.000 0.188 0.000 1.013 154 F HN -0.233 nan 8.300 nan 0.000 0.532 155 I N -0.190 120.514 120.570 0.223 0.000 2.608 155 I HA 0.282 4.483 4.170 0.052 0.000 0.295 155 I C -0.375 175.837 176.117 0.158 0.000 1.049 155 I CA -1.319 60.097 61.300 0.192 0.000 1.063 155 I CB 2.589 40.701 38.000 0.185 0.000 1.248 155 I HN -0.366 nan 8.210 nan 0.000 0.424 156 V N 4.775 124.803 119.914 0.190 0.000 2.763 156 V HA 0.034 4.185 4.120 0.052 0.000 0.306 156 V C -0.252 175.921 176.094 0.132 0.000 1.059 156 V CA 0.298 62.691 62.300 0.156 0.000 1.138 156 V CB 0.898 32.822 31.823 0.168 0.000 0.940 156 V HN 0.601 nan 8.190 nan 0.000 0.489 157 D N 5.006 125.470 120.400 0.107 0.000 2.312 157 D HA 0.260 4.931 4.640 0.052 0.000 0.252 157 D C -0.221 176.125 176.300 0.077 0.000 1.150 157 D CA -0.024 54.024 54.000 0.079 0.000 0.870 157 D CB 1.530 42.373 40.800 0.071 0.000 1.153 157 D HN 0.449 nan 8.370 nan 0.000 0.457 158 L N 3.980 125.231 121.223 0.047 0.000 2.290 158 L HA 0.124 4.495 4.340 0.052 0.000 0.284 158 L C 0.574 177.418 176.870 -0.043 0.000 1.078 158 L CA 0.036 54.887 54.840 0.019 0.000 0.815 158 L CB 0.490 42.562 42.059 0.022 0.000 1.162 158 L HN 0.293 nan 8.230 nan 0.000 0.435 159 I N 4.102 124.597 120.570 -0.125 0.000 2.962 159 I HA 0.124 4.325 4.170 0.052 0.000 0.246 159 I C -0.129 175.701 176.117 -0.478 0.000 1.091 159 I CA 0.511 61.584 61.300 -0.378 0.000 1.469 159 I CB -0.820 36.818 38.000 -0.603 0.000 1.324 159 I HN 0.387 nan 8.210 nan 0.000 0.461 160 Y N 0.493 120.798 120.300 0.009 0.000 2.524 160 Y HA 0.754 5.335 4.550 0.052 0.000 0.344 160 Y C -0.034 175.932 175.900 0.110 0.000 1.012 160 Y CA -1.411 56.758 58.100 0.115 0.000 1.068 160 Y CB 1.571 40.172 38.460 0.237 0.000 1.249 160 Y HN 0.109 nan 8.280 nan 0.000 0.468 161 A N 2.670 125.694 122.820 0.339 0.000 2.455 161 A HA 0.914 5.265 4.320 0.052 0.000 0.300 161 A C -1.670 176.101 177.584 0.311 0.000 1.040 161 A CA -0.658 51.478 52.037 0.164 0.000 0.697 161 A CB 0.937 19.989 19.000 0.088 0.000 1.265 161 A HN 0.779 nan 8.150 nan 0.000 0.407 162 F N -0.838 119.198 119.950 0.142 0.000 2.719 162 F HA 0.721 5.279 4.527 0.052 0.000 0.309 162 F C -1.053 174.854 175.800 0.178 0.000 1.138 162 F CA -0.720 57.353 58.000 0.121 0.000 0.943 162 F CB 1.398 40.440 39.000 0.071 0.000 1.304 162 F HN 0.656 nan 8.300 nan 0.000 0.445 163 Q N 1.114 121.112 119.800 0.330 0.000 2.342 163 Q HA 0.820 5.191 4.340 0.052 0.000 0.267 163 Q C -1.705 174.481 176.000 0.309 0.000 1.038 163 Q CA -0.557 55.413 55.803 0.278 0.000 0.832 163 Q CB 2.449 31.281 28.738 0.156 0.000 1.323 163 Q HN 0.907 nan 8.270 nan 0.000 0.448 164 T N 2.115 116.866 114.554 0.329 0.000 3.291 164 T HA 0.581 4.962 4.350 0.052 0.000 0.344 164 T C -0.312 174.525 174.700 0.227 0.000 1.293 164 T CA 0.045 62.284 62.100 0.233 0.000 1.108 164 T CB 1.295 70.275 68.868 0.187 0.000 1.231 164 T HN 1.089 nan 8.240 nan 0.000 0.474 165 G N 2.574 111.459 108.800 0.141 0.000 2.528 165 G HA2 -0.081 3.910 3.960 0.052 0.000 0.262 165 G HA3 -0.081 3.910 3.960 0.052 0.000 0.262 165 G C 1.084 176.046 174.900 0.104 0.000 1.200 165 G CA 0.486 45.656 45.100 0.117 0.000 0.951 165 G HN 1.343 nan 8.290 nan 0.000 0.566 166 G N 0.112 108.965 108.800 0.087 0.000 2.411 166 G HA2 0.236 4.227 3.960 0.052 0.000 0.213 166 G HA3 0.236 4.227 3.960 0.052 0.000 0.213 166 G C 0.863 175.794 174.900 0.051 0.000 1.166 166 G CA 1.255 46.389 45.100 0.056 0.000 0.802 166 G HN 0.801 nan 8.290 nan 0.000 0.533 167 K N 0.014 120.448 120.400 0.056 0.000 2.469 167 K HA 0.269 4.620 4.320 0.052 0.000 0.274 167 K C -0.801 175.774 176.600 -0.042 0.000 0.983 167 K CA -0.387 55.862 56.287 -0.064 0.000 0.974 167 K CB 1.246 33.618 32.500 -0.213 0.000 0.913 167 K HN 0.155 nan 8.250 nan 0.000 0.493 168 L N 3.241 124.368 121.223 -0.160 0.000 2.307 168 L HA 0.339 4.710 4.340 0.052 0.000 0.284 168 L C -1.581 175.088 176.870 -0.334 0.000 1.023 168 L CA -0.293 54.474 54.840 -0.121 0.000 0.810 168 L CB 0.648 42.666 42.059 -0.068 0.000 1.231 168 L HN 0.416 nan 8.230 nan 0.000 0.423 169 Y N 5.446 125.526 120.300 -0.366 0.000 2.335 169 Y HA 0.614 5.196 4.550 0.052 0.000 0.338 169 Y C -0.612 174.966 175.900 -0.535 0.000 0.977 169 Y CA -0.604 57.156 58.100 -0.568 0.000 1.114 169 Y CB 1.597 39.349 38.460 -1.181 0.000 1.182 169 Y HN 0.419 nan 8.280 nan 0.000 0.463 170 L N 5.288 126.395 121.223 -0.192 0.000 2.325 170 L HA 0.492 4.863 4.340 0.052 0.000 0.281 170 L C -0.981 175.840 176.870 -0.080 0.000 1.004 170 L CA -0.756 54.018 54.840 -0.110 0.000 0.823 170 L CB 1.221 43.252 42.059 -0.047 0.000 1.236 170 L HN 0.478 nan 8.230 nan 0.000 0.415 171 I N 5.053 125.591 120.570 -0.052 0.000 2.312 171 I HA 0.443 4.643 4.170 0.052 0.000 0.290 171 I C -0.038 176.066 176.117 -0.022 0.000 1.008 171 I CA -0.275 60.982 61.300 -0.072 0.000 1.226 171 I CB 1.126 39.092 38.000 -0.058 0.000 1.371 171 I HN 0.473 nan 8.210 nan 0.000 0.468 172 L N 5.260 126.526 121.223 0.073 0.000 2.319 172 L HA 0.464 4.835 4.340 0.052 0.000 0.267 172 L C 0.584 177.637 176.870 0.305 0.000 1.011 172 L CA -0.939 53.989 54.840 0.146 0.000 0.818 172 L CB 1.401 43.542 42.059 0.136 0.000 1.316 172 L HN 0.579 nan 8.230 nan 0.000 0.432 173 E N 0.435 120.809 120.200 0.290 0.000 2.437 173 E HA -0.079 4.302 4.350 0.052 0.000 0.263 173 E C -1.190 175.602 176.600 0.320 0.000 1.030 173 E CA -0.324 56.276 56.400 0.333 0.000 0.934 173 E CB 0.476 30.308 29.700 0.220 0.000 0.943 173 E HN 0.429 nan 8.360 nan 0.000 0.444 174 Y N 3.596 123.984 120.300 0.147 0.000 2.402 174 Y HA 0.213 4.794 4.550 0.052 0.000 0.333 174 Y C -0.678 175.292 175.900 0.116 0.000 1.076 174 Y CA -0.920 57.245 58.100 0.110 0.000 1.299 174 Y CB 0.481 38.972 38.460 0.051 0.000 1.197 174 Y HN 0.483 nan 8.280 nan 0.000 0.517 175 L N 6.874 127.933 121.223 -0.274 0.000 2.417 175 L HA 0.205 4.575 4.340 0.052 0.000 0.258 175 L C 1.162 177.688 176.870 -0.573 0.000 1.088 175 L CA -0.187 54.479 54.840 -0.290 0.000 0.975 175 L CB 0.440 42.455 42.059 -0.073 0.000 1.341 175 L HN 0.790 nan 8.230 nan 0.000 0.431 176 S N -0.360 114.880 115.700 -0.767 0.000 2.469 176 S HA -0.118 4.383 4.470 0.052 0.000 0.238 176 S C 1.963 176.455 174.600 -0.180 0.000 0.998 176 S CA 0.743 58.586 58.200 -0.595 0.000 0.957 176 S CB -0.226 62.807 63.200 -0.279 0.000 0.764 176 S HN 0.707 nan 8.310 nan 0.000 0.514 177 G N 1.510 110.246 108.800 -0.108 0.000 2.448 177 G HA2 0.372 4.363 3.960 0.052 0.000 0.219 177 G HA3 0.372 4.363 3.960 0.052 0.000 0.219 177 G C 0.902 175.795 174.900 -0.012 0.000 1.127 177 G CA 0.260 45.348 45.100 -0.021 0.000 0.766 177 G HN 1.264 nan 8.290 nan 0.000 0.552 178 G N -0.598 108.184 108.800 -0.029 0.000 2.685 178 G HA2 -0.132 3.859 3.960 0.052 0.000 0.387 178 G HA3 -0.132 3.859 3.960 0.052 0.000 0.387 178 G C -0.463 174.445 174.900 0.012 0.000 1.324 178 G CA -0.356 44.745 45.100 0.002 0.000 0.878 178 G HN 0.472 nan 8.290 nan 0.000 0.527 179 E N -0.166 120.055 120.200 0.034 0.000 2.384 179 E HA 0.238 4.618 4.350 0.052 0.000 0.266 179 E C 1.538 178.163 176.600 0.041 0.000 1.012 179 E CA -0.189 56.240 56.400 0.048 0.000 0.901 179 E CB 1.183 30.949 29.700 0.109 0.000 0.967 179 E HN 0.622 nan 8.360 nan 0.000 0.435 180 L N 4.831 126.052 121.223 -0.003 0.000 2.127 180 L HA -0.193 4.178 4.340 0.052 0.000 0.211 180 L C 1.733 178.598 176.870 -0.008 0.000 1.089 180 L CA 1.592 56.390 54.840 -0.069 0.000 0.757 180 L CB -0.562 41.395 42.059 -0.169 0.000 0.899 180 L HN 0.710 nan 8.230 nan 0.000 0.434 181 F N -0.295 119.594 119.950 -0.101 0.000 2.115 181 F HA -0.333 4.223 4.527 0.049 0.000 0.300 181 F C 2.136 177.892 175.800 -0.073 0.000 1.092 181 F CA 2.070 60.014 58.000 -0.093 0.000 1.245 181 F CB -0.195 38.751 39.000 -0.089 0.000 0.995 181 F HN 0.124 nan 8.300 nan 0.000 0.481 182 M N -0.109 119.468 119.600 -0.040 0.000 2.296 182 M HA -0.148 4.363 4.480 0.052 0.000 0.265 182 M C 2.031 178.198 176.300 -0.221 0.000 1.064 182 M CA 1.139 56.346 55.300 -0.156 0.000 1.109 182 M CB -1.171 31.426 32.600 -0.004 0.000 1.396 182 M HN 0.273 nan 8.290 nan 0.000 0.430 183 Q N 0.119 119.828 119.800 -0.151 0.000 2.046 183 Q HA -0.027 4.344 4.340 0.052 0.000 0.200 183 Q C 2.298 178.264 176.000 -0.057 0.000 0.975 183 Q CA 1.079 56.797 55.803 -0.141 0.000 0.836 183 Q CB -0.654 28.079 28.738 -0.008 0.000 0.896 183 Q HN 0.490 nan 8.270 nan 0.000 0.428 184 L N 0.825 121.969 121.223 -0.130 0.000 2.042 184 L HA -0.243 4.128 4.340 0.052 0.000 0.210 184 L C 2.464 179.098 176.870 -0.392 0.000 1.076 184 L CA 1.633 56.205 54.840 -0.446 0.000 0.749 184 L CB -0.237 41.478 42.059 -0.575 0.000 0.893 184 L HN 0.283 nan 8.230 nan 0.000 0.432 185 E N 0.107 119.999 120.200 -0.514 0.000 2.085 185 E HA -0.290 4.091 4.350 0.052 0.000 0.194 185 E C 2.295 178.743 176.600 -0.252 0.000 0.994 185 E CA 1.454 57.576 56.400 -0.463 0.000 0.801 185 E CB -0.068 29.247 29.700 -0.642 0.000 0.743 185 E HN 0.236 nan 8.360 nan 0.000 0.453 186 R N -0.128 120.242 120.500 -0.216 0.000 2.093 186 R HA -0.069 4.302 4.340 0.052 0.000 0.224 186 R C 1.749 177.992 176.300 -0.095 0.000 1.101 186 R CA 1.288 57.301 56.100 -0.145 0.000 0.979 186 R CB 0.049 30.251 30.300 -0.162 0.000 0.877 186 R HN 0.125 nan 8.270 nan 0.000 0.441 187 E N -0.585 119.577 120.200 -0.063 0.000 2.285 187 E HA -0.005 4.376 4.350 0.052 0.000 0.194 187 E C 1.378 177.989 176.600 0.018 0.000 0.997 187 E CA 0.923 57.355 56.400 0.054 0.000 0.845 187 E CB 0.238 30.123 29.700 0.308 0.000 0.782 187 E HN 0.612 nan 8.360 nan 0.000 0.491 188 G N 1.423 110.179 108.800 -0.073 0.000 4.754 188 G HA2 -0.333 3.658 3.960 0.052 0.000 0.222 188 G HA3 -0.333 3.658 3.960 0.052 0.000 0.222 188 G C 0.485 175.319 174.900 -0.108 0.000 1.377 188 G CA 0.529 45.578 45.100 -0.085 0.000 0.942 188 G HN 0.287 nan 8.290 nan 0.000 0.671 189 I N 0.644 121.194 120.570 -0.034 0.000 2.569 189 I HA 0.465 4.666 4.170 0.052 0.000 0.290 189 I C -0.653 175.571 176.117 0.179 0.000 1.088 189 I CA -0.958 60.330 61.300 -0.021 0.000 1.047 189 I CB 1.834 39.829 38.000 -0.009 0.000 1.237 189 I HN 0.034 nan 8.210 nan 0.000 0.421 190 F N 4.907 124.901 119.950 0.074 0.000 2.443 190 F HA 0.308 4.868 4.527 0.055 0.000 0.353 190 F C 0.734 176.584 175.800 0.082 0.000 1.101 190 F CA -0.793 57.281 58.000 0.123 0.000 1.226 190 F CB 0.564 39.675 39.000 0.185 0.000 1.140 190 F HN 0.335 nan 8.300 nan 0.000 0.557 191 M N 1.994 121.742 119.600 0.246 0.000 2.240 191 M HA 0.013 4.524 4.480 0.052 0.000 0.317 191 M C 1.562 177.948 176.300 0.143 0.000 1.087 191 M CA 0.612 55.987 55.300 0.126 0.000 1.176 191 M CB 0.170 32.793 32.600 0.038 0.000 1.439 191 M HN 0.604 nan 8.290 nan 0.000 0.452 192 E N 0.491 120.760 120.200 0.116 0.000 2.204 192 E HA -0.202 4.179 4.350 0.052 0.000 0.195 192 E C 0.887 177.523 176.600 0.060 0.000 0.990 192 E CA 1.498 57.993 56.400 0.159 0.000 0.821 192 E CB -0.058 29.737 29.700 0.158 0.000 0.750 192 E HN 0.750 nan 8.360 nan 0.000 0.477 193 D N 0.175 120.564 120.400 -0.019 0.000 2.084 193 D HA -0.142 4.529 4.640 0.052 0.000 0.194 193 D C 1.899 178.145 176.300 -0.091 0.000 0.990 193 D CA 1.677 55.627 54.000 -0.083 0.000 0.826 193 D CB -0.471 40.264 40.800 -0.108 0.000 0.971 193 D HN 0.010 nan 8.370 nan 0.000 0.453 194 T N 0.555 115.029 114.554 -0.133 0.000 2.607 194 T HA -0.231 4.150 4.350 0.052 0.000 0.267 194 T C 2.121 176.807 174.700 -0.025 0.000 1.049 194 T CA 1.838 63.781 62.100 -0.261 0.000 1.162 194 T CB -0.707 67.934 68.868 -0.379 0.000 0.863 194 T HN 0.242 nan 8.240 nan 0.000 0.424 195 A N 0.506 123.472 122.820 0.244 0.000 1.892 195 A HA -0.201 4.150 4.320 0.052 0.000 0.218 195 A C 2.764 180.606 177.584 0.431 0.000 1.188 195 A CA 1.978 54.308 52.037 0.488 0.000 0.631 195 A CB -1.552 17.739 19.000 0.485 0.000 0.822 195 A HN 0.671 nan 8.150 nan 0.000 0.447 196 C N -1.549 117.945 119.300 0.323 0.000 2.413 196 C HA -0.152 4.339 4.460 0.052 0.000 0.276 196 C C 2.410 177.566 174.990 0.277 0.000 1.236 196 C CA 1.261 60.468 59.018 0.316 0.000 1.735 196 C CB -1.664 25.992 27.740 -0.139 0.000 2.031 196 C HN 0.653 nan 8.230 nan 0.000 0.474 197 F N 0.631 120.547 119.950 -0.058 0.000 2.027 197 F HA -0.215 4.342 4.527 0.051 0.000 0.297 197 F C 2.067 177.802 175.800 -0.108 0.000 1.129 197 F CA 2.560 60.439 58.000 -0.202 0.000 1.195 197 F CB -1.035 37.689 39.000 -0.461 0.000 0.960 197 F HN 0.336 nan 8.300 nan 0.000 0.485 198 Y N 0.536 120.893 120.300 0.095 0.000 2.145 198 Y HA -0.204 4.376 4.550 0.051 0.000 0.286 198 Y C 2.416 178.290 175.900 -0.044 0.000 1.145 198 Y CA 1.696 59.789 58.100 -0.012 0.000 1.148 198 Y CB -1.171 37.412 38.460 0.205 0.000 0.981 198 Y HN 0.109 nan 8.280 nan 0.000 0.507 199 L N -0.916 120.494 121.223 0.312 0.000 2.083 199 L HA -0.226 4.145 4.340 0.052 0.000 0.209 199 L C 2.660 179.623 176.870 0.155 0.000 1.083 199 L CA 1.083 56.114 54.840 0.318 0.000 0.752 199 L CB -0.918 41.477 42.059 0.560 0.000 0.899 199 L HN 0.210 nan 8.230 nan 0.000 0.433 200 A N 0.050 122.897 122.820 0.044 0.000 1.877 200 A HA -0.219 4.132 4.320 0.052 0.000 0.216 200 A C 2.214 179.709 177.584 -0.149 0.000 1.186 200 A CA 1.714 53.644 52.037 -0.179 0.000 0.620 200 A CB -0.440 18.360 19.000 -0.332 0.000 0.822 200 A HN 0.450 nan 8.150 nan 0.000 0.443 201 E N -0.315 119.617 120.200 -0.447 0.000 2.051 201 E HA -0.156 4.225 4.350 0.052 0.000 0.192 201 E C 1.946 178.228 176.600 -0.530 0.000 0.991 201 E CA 1.247 57.135 56.400 -0.854 0.000 0.799 201 E CB -0.359 28.578 29.700 -1.271 0.000 0.748 201 E HN 0.687 nan 8.360 nan 0.000 0.449 202 I N 1.676 122.079 120.570 -0.278 0.000 2.248 202 I HA -0.313 3.888 4.170 0.052 0.000 0.248 202 I C 2.804 178.866 176.117 -0.091 0.000 1.107 202 I CA 1.416 62.622 61.300 -0.157 0.000 1.373 202 I CB -0.462 37.491 38.000 -0.077 0.000 1.055 202 I HN 0.142 nan 8.210 nan 0.000 0.418 203 S N 1.157 116.854 115.700 -0.005 0.000 2.368 203 S HA -0.181 4.320 4.470 0.052 0.000 0.224 203 S C 2.048 176.696 174.600 0.081 0.000 1.029 203 S CA 1.006 59.283 58.200 0.130 0.000 0.988 203 S CB -0.440 62.818 63.200 0.096 0.000 0.838 203 S HN 0.379 nan 8.310 nan 0.000 0.462 204 M N 1.606 121.239 119.600 0.055 0.000 2.159 204 M HA 0.031 4.542 4.480 0.052 0.000 0.263 204 M C 2.768 179.073 176.300 0.008 0.000 1.063 204 M CA 1.491 56.882 55.300 0.151 0.000 1.110 204 M CB -0.860 31.993 32.600 0.422 0.000 1.374 204 M HN 0.555 nan 8.290 nan 0.000 0.411 205 A N 0.590 123.368 122.820 -0.071 0.000 1.902 205 A HA -0.130 4.221 4.320 0.052 0.000 0.217 205 A C 2.066 179.482 177.584 -0.281 0.000 1.181 205 A CA 1.350 53.198 52.037 -0.316 0.000 0.623 205 A CB -0.636 18.292 19.000 -0.119 0.000 0.818 205 A HN 0.332 nan 8.150 nan 0.000 0.443 206 L N -0.098 120.963 121.223 -0.270 0.000 2.046 206 L HA -0.056 4.315 4.340 0.052 0.000 0.208 206 L C 2.700 179.257 176.870 -0.523 0.000 1.077 206 L CA 1.823 56.357 54.840 -0.509 0.000 0.747 206 L CB -1.612 40.082 42.059 -0.607 0.000 0.896 206 L HN 0.400 nan 8.230 nan 0.000 0.432 207 G N -1.642 107.099 108.800 -0.097 0.000 2.491 207 G HA2 -0.355 3.636 3.960 0.052 0.000 0.218 207 G HA3 -0.355 3.636 3.960 0.052 0.000 0.218 207 G C 1.687 176.593 174.900 0.011 0.000 1.180 207 G CA 1.001 46.139 45.100 0.064 0.000 0.774 207 G HN 0.509 nan 8.290 nan 0.000 0.562 208 H N 0.681 119.670 119.070 -0.135 0.000 2.352 208 H HA -0.007 4.579 4.556 0.051 0.000 0.299 208 H C 2.646 177.926 175.328 -0.080 0.000 1.097 208 H CA 1.548 57.538 56.048 -0.097 0.000 1.311 208 H CB -0.146 29.465 29.762 -0.252 0.000 1.377 208 H HN 0.296 nan 8.280 nan 0.000 0.504 209 L N -0.413 120.766 121.223 -0.075 0.000 2.046 209 L HA -0.192 4.179 4.340 0.052 0.000 0.208 209 L C 2.561 179.433 176.870 0.003 0.000 1.077 209 L CA 1.397 56.201 54.840 -0.060 0.000 0.747 209 L CB -0.620 41.410 42.059 -0.047 0.000 0.896 209 L HN 0.423 nan 8.230 nan 0.000 0.432 210 H N -1.439 117.627 119.070 -0.005 0.000 2.423 210 H HA -0.177 4.409 4.556 0.051 0.000 0.297 210 H C 2.290 177.616 175.328 -0.004 0.000 1.075 210 H CA 0.597 56.654 56.048 0.015 0.000 1.342 210 H CB 0.267 30.071 29.762 0.070 0.000 1.395 210 H HN 0.243 nan 8.280 nan 0.000 0.530 211 Q N 1.227 121.074 119.800 0.078 0.000 2.170 211 Q HA -0.127 4.244 4.340 0.052 0.000 0.203 211 Q C 1.327 177.298 176.000 -0.050 0.000 0.976 211 Q CA 1.350 57.150 55.803 -0.004 0.000 0.858 211 Q CB 0.261 28.956 28.738 -0.072 0.000 0.907 211 Q HN 0.103 nan 8.270 nan 0.000 0.433 212 K N -1.200 119.145 120.400 -0.091 0.000 2.417 212 K HA 0.252 4.603 4.320 0.052 0.000 0.196 212 K C 0.309 176.895 176.600 -0.023 0.000 1.023 212 K CA 0.635 56.871 56.287 -0.084 0.000 1.122 212 K CB 0.388 32.806 32.500 -0.135 0.000 0.850 212 K HN 0.310 nan 8.250 nan 0.000 0.521 213 G N 1.169 109.981 108.800 0.020 0.000 2.198 213 G HA2 -0.264 3.727 3.960 0.052 0.000 0.257 213 G HA3 -0.264 3.727 3.960 0.052 0.000 0.257 213 G C -0.121 174.811 174.900 0.052 0.000 1.042 213 G CA 0.044 45.165 45.100 0.035 0.000 0.791 213 G HN 0.278 nan 8.290 nan 0.000 0.502 214 I N 0.283 120.906 120.570 0.088 0.000 2.377 214 I HA 0.540 4.741 4.170 0.052 0.000 0.293 214 I C 0.505 176.755 176.117 0.222 0.000 0.987 214 I CA -1.058 60.306 61.300 0.106 0.000 1.185 214 I CB 1.584 39.612 38.000 0.048 0.000 1.341 214 I HN -0.037 nan 8.210 nan 0.000 0.455 215 I N 5.370 126.059 120.570 0.198 0.000 2.404 215 I HA 0.166 4.367 4.170 0.052 0.000 0.293 215 I C 0.007 176.265 176.117 0.234 0.000 0.992 215 I CA -0.417 61.023 61.300 0.232 0.000 1.149 215 I CB 1.841 39.943 38.000 0.171 0.000 1.315 215 I HN 0.621 nan 8.210 nan 0.000 0.446 216 Y N 5.383 125.745 120.300 0.103 0.000 2.490 216 Y HA 0.021 4.601 4.550 0.050 0.000 0.285 216 Y C 1.767 177.667 175.900 0.001 0.000 1.117 216 Y CA 0.899 59.035 58.100 0.060 0.000 1.262 216 Y CB 0.160 38.614 38.460 -0.009 0.000 1.043 216 Y HN 0.596 nan 8.280 nan 0.000 0.553 217 R N -1.016 119.524 120.500 0.066 0.000 2.299 217 R HA -0.281 4.090 4.340 0.052 0.000 0.153 217 R C -0.520 175.786 176.300 0.010 0.000 0.885 217 R CA 1.885 57.966 56.100 -0.032 0.000 1.883 217 R CB -1.535 28.697 30.300 -0.115 0.000 0.864 217 R HN 0.290 nan 8.270 nan 0.000 0.666 218 D N -0.198 120.211 120.400 0.015 0.000 2.358 218 D HA 0.213 4.884 4.640 0.052 0.000 0.253 218 D C -0.663 175.721 176.300 0.141 0.000 1.288 218 D CA -0.326 53.695 54.000 0.034 0.000 0.950 218 D CB 1.140 41.882 40.800 -0.098 0.000 1.197 218 D HN -0.011 nan 8.370 nan 0.000 0.550 219 L N 3.405 124.710 121.223 0.137 0.000 2.737 219 L HA 0.167 4.538 4.340 0.052 0.000 0.236 219 L C 0.619 177.357 176.870 -0.220 0.000 1.219 219 L CA -0.037 54.829 54.840 0.043 0.000 1.021 219 L CB -0.966 41.117 42.059 0.041 0.000 1.291 219 L HN 0.330 nan 8.230 nan 0.000 0.470 220 K N 0.076 120.206 120.400 -0.449 0.000 2.524 220 K HA 0.007 4.358 4.320 0.052 0.000 0.279 220 K C -1.608 174.709 176.600 -0.472 0.000 0.993 220 K CA -0.677 55.023 56.287 -0.979 0.000 1.030 220 K CB -0.013 32.086 32.500 -0.669 0.000 0.891 220 K HN -0.071 nan 8.250 nan 0.000 0.488 221 P HA -0.168 nan 4.420 nan 0.000 0.222 221 P C 0.133 177.421 177.300 -0.021 0.000 1.147 221 P CA 1.214 64.249 63.100 -0.108 0.000 0.790 221 P CB 0.195 31.902 31.700 0.010 0.000 0.780 222 E N -0.142 119.988 120.200 -0.117 0.000 2.265 222 E HA -0.119 4.262 4.350 0.052 0.000 0.196 222 E C 1.639 178.159 176.600 -0.133 0.000 0.996 222 E CA 0.839 57.126 56.400 -0.188 0.000 0.832 222 E CB -0.654 28.810 29.700 -0.392 0.000 0.756 222 E HN 0.253 nan 8.360 nan 0.000 0.491 223 N N -0.058 118.566 118.700 -0.127 0.000 2.392 223 N HA 0.021 4.792 4.740 0.052 0.000 0.177 223 N C -0.223 175.256 175.510 -0.051 0.000 1.066 223 N CA 0.301 53.304 53.050 -0.079 0.000 0.895 223 N CB 0.400 38.864 38.487 -0.037 0.000 0.988 223 N HN 0.104 nan 8.380 nan 0.000 0.457 224 I N 1.915 122.443 120.570 -0.071 0.000 2.352 224 I HA 0.162 4.363 4.170 0.052 0.000 0.290 224 I C 0.453 176.543 176.117 -0.046 0.000 1.036 224 I CA -0.031 61.221 61.300 -0.079 0.000 1.336 224 I CB 0.163 38.103 38.000 -0.100 0.000 1.407 224 I HN -0.133 nan 8.210 nan 0.000 0.497 225 M N 6.925 126.509 119.600 -0.027 0.000 2.471 225 M HA 0.560 5.071 4.480 0.052 0.000 0.309 225 M C -0.295 176.020 176.300 0.025 0.000 1.186 225 M CA -0.755 54.544 55.300 -0.002 0.000 1.008 225 M CB 1.746 34.350 32.600 0.006 0.000 1.551 225 M HN 0.320 nan 8.290 nan 0.000 0.477 226 L N 2.190 123.432 121.223 0.032 0.000 2.362 226 L HA 0.401 4.772 4.340 0.052 0.000 0.275 226 L C 0.256 177.151 176.870 0.043 0.000 0.998 226 L CA -1.058 53.825 54.840 0.072 0.000 0.820 226 L CB 1.643 43.752 42.059 0.082 0.000 1.270 226 L HN 0.732 nan 8.230 nan 0.000 0.415 227 N N 0.691 119.431 118.700 0.066 0.000 2.294 227 N HA -0.066 4.705 4.740 0.052 0.000 0.248 227 N C 0.900 176.387 175.510 -0.038 0.000 1.300 227 N CA 0.260 53.314 53.050 0.007 0.000 0.925 227 N CB 0.142 38.622 38.487 -0.012 0.000 1.188 227 N HN 0.721 nan 8.380 nan 0.000 0.512 228 H N -2.290 116.791 119.070 0.019 0.000 2.457 228 H HA -0.070 4.517 4.556 0.052 0.000 0.297 228 H C 1.244 176.606 175.328 0.056 0.000 1.092 228 H CA 1.695 57.752 56.048 0.015 0.000 1.309 228 H CB -0.303 29.465 29.762 0.011 0.000 1.382 228 H HN 0.657 nan 8.280 nan 0.000 0.535 229 Q N 0.071 119.683 119.800 -0.314 0.000 2.311 229 Q HA 0.122 4.493 4.340 0.052 0.000 0.203 229 Q C 1.241 177.205 176.000 -0.061 0.000 0.954 229 Q CA 0.619 56.373 55.803 -0.082 0.000 0.885 229 Q CB 0.546 29.311 28.738 0.046 0.000 0.963 229 Q HN 0.802 nan 8.270 nan 0.000 0.471 230 G N 0.298 109.082 108.800 -0.026 0.000 2.154 230 G HA2 -0.165 3.825 3.960 0.052 0.000 0.186 230 G HA3 -0.165 3.825 3.960 0.052 0.000 0.186 230 G C -0.224 174.714 174.900 0.064 0.000 1.000 230 G CA -0.519 44.589 45.100 0.013 0.000 0.664 230 G HN 0.305 nan 8.290 nan 0.000 0.513 231 H N -0.410 118.797 119.070 0.228 0.000 2.505 231 H HA 0.473 5.060 4.556 0.052 0.000 0.355 231 H C 0.539 176.034 175.328 0.278 0.000 1.179 231 H CA -0.132 56.119 56.048 0.337 0.000 1.343 231 H CB 1.702 31.659 29.762 0.325 0.000 1.501 231 H HN 0.046 nan 8.280 nan 0.000 0.569 232 V N 3.257 123.392 119.914 0.370 0.000 2.614 232 V HA 0.048 4.199 4.120 0.052 0.000 0.291 232 V C 0.394 176.641 176.094 0.255 0.000 1.049 232 V CA 0.107 62.533 62.300 0.209 0.000 1.038 232 V CB 0.530 32.357 31.823 0.007 0.000 0.980 232 V HN 0.513 nan 8.190 nan 0.000 0.481 233 K N 5.633 126.119 120.400 0.144 0.000 2.545 233 K HA 0.496 4.847 4.320 0.052 0.000 0.252 233 K C -1.033 175.585 176.600 0.030 0.000 0.948 233 K CA -0.512 55.851 56.287 0.126 0.000 0.827 233 K CB 2.230 34.800 32.500 0.117 0.000 1.128 233 K HN 0.489 nan 8.250 nan 0.000 0.429 234 L N 2.494 123.716 121.223 -0.002 0.000 2.367 234 L HA 0.223 4.594 4.340 0.052 0.000 0.275 234 L C 1.438 178.295 176.870 -0.022 0.000 1.129 234 L CA 0.138 54.896 54.840 -0.136 0.000 0.839 234 L CB 0.664 42.553 42.059 -0.285 0.000 1.133 234 L HN 0.854 nan 8.230 nan 0.000 0.453 235 T N -3.376 111.099 114.554 -0.131 0.000 3.098 235 T HA 0.048 4.429 4.350 0.052 0.000 0.256 235 T C 0.292 174.902 174.700 -0.149 0.000 0.921 235 T CA -0.295 61.792 62.100 -0.022 0.000 0.916 235 T CB 0.313 69.195 68.868 0.024 0.000 1.246 235 T HN 0.368 nan 8.240 nan 0.000 0.511 236 D N 0.839 121.052 120.400 -0.312 0.000 2.428 236 D HA 0.363 5.034 4.640 0.052 0.000 0.221 236 D C -0.944 175.016 176.300 -0.567 0.000 1.123 236 D CA -1.011 52.814 54.000 -0.293 0.000 0.869 236 D CB 0.247 40.919 40.800 -0.213 0.000 1.032 236 D HN 0.320 nan 8.370 nan 0.000 0.506 237 F N 1.444 121.365 119.950 -0.048 0.000 2.708 237 F HA 0.342 4.901 4.527 0.052 0.000 0.300 237 F C 1.552 177.284 175.800 -0.113 0.000 1.118 237 F CA -0.707 57.232 58.000 -0.102 0.000 1.307 237 F CB 0.656 39.648 39.000 -0.014 0.000 0.986 237 F HN 0.251 nan 8.300 nan 0.000 0.522 238 G N 0.689 109.472 108.800 -0.030 0.000 2.588 238 G HA2 0.296 4.287 3.960 0.052 0.000 0.278 238 G HA3 0.296 4.287 3.960 0.052 0.000 0.278 238 G C 1.127 175.956 174.900 -0.118 0.000 1.307 238 G CA -0.435 44.626 45.100 -0.064 0.000 1.016 238 G HN 0.403 nan 8.290 nan 0.000 0.503 239 L N -2.761 118.368 121.223 -0.157 0.000 2.270 239 L HA 0.406 4.777 4.340 0.052 0.000 0.210 239 L C 0.878 177.550 176.870 -0.329 0.000 1.104 239 L CA 0.165 54.888 54.840 -0.194 0.000 0.804 239 L CB -0.356 41.594 42.059 -0.181 0.000 0.937 239 L HN 0.495 nan 8.230 nan 0.000 0.450 254 C N 0.756 120.133 119.300 0.128 0.000 2.453 254 C HA 0.213 4.704 4.460 0.052 0.000 0.277 254 C C 2.119 177.137 174.990 0.047 0.000 1.262 254 C CA 1.507 60.579 59.018 0.091 0.000 1.718 254 C CB -1.166 26.640 27.740 0.110 0.000 2.031 254 C HN 0.589 nan 8.230 nan 0.000 0.480 255 G N -1.156 107.652 108.800 0.013 0.000 2.702 255 G HA2 0.443 4.434 3.960 0.052 0.000 0.254 255 G HA3 0.443 4.434 3.960 0.052 0.000 0.254 255 G C -0.351 174.552 174.900 0.006 0.000 1.380 255 G CA 0.133 45.229 45.100 -0.007 0.000 1.042 255 G HN 0.260 nan 8.290 nan 0.000 0.557 256 T N -0.606 113.957 114.554 0.014 0.000 2.940 256 T HA 0.172 4.553 4.350 0.052 0.000 0.309 256 T C 1.270 175.996 174.700 0.043 0.000 1.056 256 T CA 0.378 62.507 62.100 0.049 0.000 1.137 256 T CB 0.019 68.945 68.868 0.097 0.000 0.976 256 T HN 0.555 nan 8.240 nan 0.000 0.547 257 I N 1.320 121.906 120.570 0.026 0.000 4.025 257 I HA 0.414 4.615 4.170 0.052 0.000 0.336 257 I C 1.499 177.639 176.117 0.038 0.000 1.390 257 I CA -0.170 61.115 61.300 -0.026 0.000 1.099 257 I CB -0.004 37.919 38.000 -0.129 0.000 1.049 257 I HN 0.561 nan 8.210 nan 0.000 0.394 258 E N 0.704 120.936 120.200 0.054 0.000 2.409 258 E HA -0.097 4.284 4.350 0.052 0.000 0.198 258 E C 0.519 177.023 176.600 -0.160 0.000 1.024 258 E CA 1.156 57.514 56.400 -0.069 0.000 0.861 258 E CB -0.092 29.478 29.700 -0.217 0.000 0.788 258 E HN 0.696 nan 8.360 nan 0.000 0.521 259 Y N -0.553 119.820 120.300 0.122 0.000 2.555 259 Y HA 0.253 4.841 4.550 0.063 0.000 0.259 259 Y C 0.555 176.618 175.900 0.272 0.000 1.179 259 Y CA -0.413 57.789 58.100 0.171 0.000 1.230 259 Y CB 0.363 38.877 38.460 0.091 0.000 1.146 259 Y HN -0.103 nan 8.280 nan 0.000 0.526 260 M N 0.441 120.223 119.600 0.303 0.000 2.423 260 M HA 0.595 5.106 4.480 0.052 0.000 0.335 260 M C 0.193 176.388 176.300 -0.175 0.000 1.177 260 M CA -0.900 54.455 55.300 0.092 0.000 1.038 260 M CB 1.441 33.986 32.600 -0.091 0.000 1.641 260 M HN 0.088 nan 8.290 nan 0.000 0.455 261 A N 3.535 126.035 122.820 -0.533 0.000 2.445 261 A HA 0.325 4.676 4.320 0.052 0.000 0.242 261 A C -1.499 175.590 177.584 -0.825 0.000 1.075 261 A CA -1.118 50.174 52.037 -1.242 0.000 0.777 261 A CB -0.458 18.115 19.000 -0.712 0.000 1.013 261 A HN 0.660 nan 8.150 nan 0.000 0.493 262 P HA -0.216 nan 4.420 nan 0.000 0.216 262 P C 1.004 178.113 177.300 -0.319 0.000 1.150 262 P CA 1.628 64.423 63.100 -0.508 0.000 0.837 262 P CB 0.025 31.432 31.700 -0.489 0.000 0.786 263 E N 0.176 120.193 120.200 -0.306 0.000 2.418 263 E HA -0.088 4.293 4.350 0.052 0.000 0.197 263 E C 1.982 178.508 176.600 -0.123 0.000 1.026 263 E CA 0.645 56.952 56.400 -0.154 0.000 0.862 263 E CB -0.860 28.787 29.700 -0.088 0.000 0.799 263 E HN 0.323 nan 8.360 nan 0.000 0.518 264 I N 0.712 121.128 120.570 -0.257 0.000 2.480 264 I HA -0.142 4.059 4.170 0.052 0.000 0.251 264 I C 2.526 178.539 176.117 -0.173 0.000 1.124 264 I CA 0.435 61.575 61.300 -0.265 0.000 1.444 264 I CB -0.112 37.633 38.000 -0.425 0.000 1.098 264 I HN 0.054 nan 8.210 nan 0.000 0.428 265 L N 0.586 121.690 121.223 -0.197 0.000 2.027 265 L HA -0.085 4.286 4.340 0.052 0.000 0.206 265 L C 1.409 178.350 176.870 0.118 0.000 1.074 265 L CA 1.023 55.800 54.840 -0.105 0.000 0.745 265 L CB -0.376 41.618 42.059 -0.108 0.000 0.898 265 L HN 0.315 nan 8.230 nan 0.000 0.433 266 M N 0.016 119.632 119.600 0.027 0.000 2.206 266 M HA 0.326 4.837 4.480 0.052 0.000 0.353 266 M C -0.434 175.885 176.300 0.032 0.000 1.242 266 M CA -0.276 55.049 55.300 0.043 0.000 1.179 266 M CB 0.511 33.110 32.600 -0.002 0.000 1.374 266 M HN -0.059 nan 8.290 nan 0.000 0.427 267 R N 2.459 122.998 120.500 0.065 0.000 2.586 267 R HA 0.046 4.417 4.340 0.052 0.000 0.346 267 R C 0.332 176.657 176.300 0.043 0.000 1.044 267 R CA 0.269 56.410 56.100 0.068 0.000 1.004 267 R CB -0.277 30.070 30.300 0.079 0.000 0.968 267 R HN 0.904 nan 8.270 nan 0.000 0.438 268 S N 0.801 116.526 115.700 0.043 0.000 3.031 268 S HA 0.291 4.791 4.470 0.052 0.000 0.253 268 S C 0.435 175.045 174.600 0.017 0.000 0.996 268 S CA -0.211 58.000 58.200 0.018 0.000 1.098 268 S CB 1.094 64.295 63.200 0.003 0.000 1.042 268 S HN 0.817 nan 8.310 nan 0.000 0.593 269 G N 1.596 110.412 108.800 0.027 0.000 2.879 269 G HA2 0.282 4.273 3.960 0.052 0.000 0.686 269 G HA3 0.282 4.273 3.960 0.052 0.000 0.686 269 G C -0.815 174.098 174.900 0.022 0.000 1.115 269 G CA -0.232 44.845 45.100 -0.039 0.000 0.770 269 G HN 1.746 nan 8.290 nan 0.000 0.601 270 H N -0.244 118.809 119.070 -0.029 0.000 3.003 270 H HA 0.807 5.395 4.556 0.053 0.000 0.327 270 H C -0.158 175.154 175.328 -0.027 0.000 1.353 270 H CA -0.495 55.533 56.048 -0.033 0.000 1.142 270 H CB 0.716 30.448 29.762 -0.051 0.000 1.864 270 H HN 1.035 nan 8.280 nan 0.000 0.529 271 N N -0.779 118.017 118.700 0.160 0.000 3.513 271 N HA 0.218 4.989 4.740 0.052 0.000 0.351 271 N C 0.650 176.207 175.510 0.078 0.000 1.624 271 N CA -0.747 52.351 53.050 0.080 0.000 0.712 271 N CB 0.620 39.113 38.487 0.011 0.000 2.106 271 N HN 0.732 nan 8.380 nan 0.000 0.649 272 R N -1.148 119.312 120.500 -0.067 0.000 2.249 272 R HA 0.079 4.450 4.340 0.052 0.000 0.230 272 R C 1.459 177.653 176.300 -0.176 0.000 1.121 272 R CA 1.285 57.204 56.100 -0.302 0.000 0.997 272 R CB -0.833 29.003 30.300 -0.773 0.000 0.867 272 R HN 0.496 nan 8.270 nan 0.000 0.465 273 A N 2.216 125.064 122.820 0.046 0.000 1.978 273 A HA -0.145 4.206 4.320 0.052 0.000 0.220 273 A C 2.465 180.157 177.584 0.180 0.000 1.170 273 A CA 1.714 53.882 52.037 0.217 0.000 0.636 273 A CB -0.674 18.441 19.000 0.192 0.000 0.810 273 A HN 0.342 nan 8.150 nan 0.000 0.448 274 V N -1.953 118.007 119.914 0.075 0.000 2.568 274 V HA -0.234 3.917 4.120 0.052 0.000 0.253 274 V C 1.637 177.792 176.094 0.102 0.000 1.072 274 V CA 2.522 64.847 62.300 0.041 0.000 1.084 274 V CB -0.845 30.901 31.823 -0.128 0.000 0.676 274 V HN 0.397 nan 8.190 nan 0.000 0.469 275 D N -0.339 120.049 120.400 -0.019 0.000 2.224 275 D HA -0.070 4.601 4.640 0.052 0.000 0.205 275 D C 1.764 177.969 176.300 -0.158 0.000 0.965 275 D CA 1.493 55.423 54.000 -0.117 0.000 0.852 275 D CB -0.284 40.388 40.800 -0.213 0.000 0.947 275 D HN 0.752 nan 8.370 nan 0.000 0.494 276 W N 0.297 121.740 121.300 0.238 0.000 2.476 276 W HA -0.012 4.677 4.660 0.048 0.000 0.281 276 W C 2.298 178.934 176.519 0.195 0.000 1.230 276 W CA -0.438 57.024 57.345 0.194 0.000 1.287 276 W CB -0.397 29.160 29.460 0.162 0.000 1.108 276 W HN 0.023 nan 8.180 nan 0.000 0.567 277 W N 1.148 122.591 121.300 0.238 0.000 2.315 277 W HA -0.279 4.405 4.660 0.040 0.000 0.323 277 W C 2.185 178.788 176.519 0.141 0.000 1.233 277 W CA 2.326 59.766 57.345 0.160 0.000 1.267 277 W CB -1.167 28.355 29.460 0.103 0.000 1.160 277 W HN -0.192 nan 8.180 nan 0.000 0.474 278 S N 0.825 116.766 115.700 0.402 0.000 2.383 278 S HA -0.241 4.260 4.470 0.052 0.000 0.229 278 S C 1.940 176.639 174.600 0.165 0.000 1.030 278 S CA 1.575 59.956 58.200 0.302 0.000 1.002 278 S CB -0.688 62.678 63.200 0.278 0.000 0.829 278 S HN 0.282 nan 8.310 nan 0.000 0.467 279 L N 1.365 122.680 121.223 0.155 0.000 2.079 279 L HA 0.020 4.391 4.340 0.052 0.000 0.210 279 L C 2.240 179.176 176.870 0.111 0.000 1.081 279 L CA 2.109 57.047 54.840 0.164 0.000 0.752 279 L CB -1.096 41.137 42.059 0.290 0.000 0.896 279 L HN 0.367 nan 8.230 nan 0.000 0.433 280 G N -1.548 107.268 108.800 0.027 0.000 2.394 280 G HA2 -0.164 3.827 3.960 0.052 0.000 0.215 280 G HA3 -0.164 3.827 3.960 0.052 0.000 0.215 280 G C 1.610 176.422 174.900 -0.147 0.000 1.165 280 G CA 0.624 45.667 45.100 -0.094 0.000 0.784 280 G HN 0.596 nan 8.290 nan 0.000 0.535 281 A N 0.715 123.391 122.820 -0.239 0.000 1.883 281 A HA -0.012 4.339 4.320 0.052 0.000 0.217 281 A C 2.364 179.985 177.584 0.062 0.000 1.186 281 A CA 1.794 53.707 52.037 -0.206 0.000 0.624 281 A CB -0.573 18.328 19.000 -0.166 0.000 0.822 281 A HN 0.474 nan 8.150 nan 0.000 0.444 282 L N -0.557 120.801 121.223 0.225 0.000 2.012 282 L HA -0.170 4.201 4.340 0.052 0.000 0.210 282 L C 2.534 179.502 176.870 0.163 0.000 1.073 282 L CA 2.735 57.737 54.840 0.270 0.000 0.748 282 L CB -0.511 41.653 42.059 0.174 0.000 0.891 282 L HN 0.572 nan 8.230 nan 0.000 0.431 283 M N -2.090 117.577 119.600 0.112 0.000 2.108 283 M HA -0.298 4.213 4.480 0.052 0.000 0.261 283 M C 2.337 178.654 176.300 0.028 0.000 1.066 283 M CA 2.125 57.466 55.300 0.069 0.000 1.107 283 M CB -0.494 32.099 32.600 -0.012 0.000 1.356 283 M HN 0.388 nan 8.290 nan 0.000 0.406 284 Y N 0.807 121.036 120.300 -0.118 0.000 2.165 284 Y HA -0.329 4.252 4.550 0.051 0.000 0.286 284 Y C 2.071 177.902 175.900 -0.115 0.000 1.155 284 Y CA 2.327 60.332 58.100 -0.158 0.000 1.164 284 Y CB -0.271 38.032 38.460 -0.261 0.000 0.978 284 Y HN 0.431 nan 8.280 nan 0.000 0.513 285 D N -0.217 120.279 120.400 0.159 0.000 2.144 285 D HA -0.210 4.461 4.640 0.052 0.000 0.199 285 D C 2.043 178.326 176.300 -0.030 0.000 0.984 285 D CA 1.693 55.754 54.000 0.101 0.000 0.834 285 D CB -0.201 40.721 40.800 0.203 0.000 0.955 285 D HN 0.423 nan 8.370 nan 0.000 0.465 286 M N -0.629 118.948 119.600 -0.039 0.000 2.175 286 M HA -0.072 4.439 4.480 0.052 0.000 0.264 286 M C 1.938 178.183 176.300 -0.091 0.000 1.063 286 M CA 0.993 56.209 55.300 -0.140 0.000 1.119 286 M CB 0.036 32.687 32.600 0.084 0.000 1.377 286 M HN 0.078 nan 8.290 nan 0.000 0.415 287 L N -1.196 119.985 121.223 -0.070 0.000 2.477 287 L HA 0.027 4.398 4.340 0.052 0.000 0.220 287 L C 2.151 178.934 176.870 -0.145 0.000 1.106 287 L CA 0.934 55.728 54.840 -0.077 0.000 0.851 287 L CB -0.289 41.704 42.059 -0.111 0.000 0.994 287 L HN 0.411 nan 8.230 nan 0.000 0.462 288 T N -5.876 108.559 114.554 -0.198 0.000 2.954 288 T HA 0.294 4.675 4.350 0.052 0.000 0.252 288 T C 1.390 176.035 174.700 -0.091 0.000 0.983 288 T CA 0.607 62.591 62.100 -0.193 0.000 0.941 288 T CB 1.156 69.810 68.868 -0.357 0.000 1.141 288 T HN 0.261 nan 8.240 nan 0.000 0.500 289 G N 1.148 109.899 108.800 -0.081 0.000 2.176 289 G HA2 0.236 4.227 3.960 0.052 0.000 0.232 289 G HA3 0.236 4.227 3.960 0.052 0.000 0.232 289 G C 0.185 175.075 174.900 -0.017 0.000 0.986 289 G CA -0.240 44.821 45.100 -0.064 0.000 0.643 289 G HN 1.484 nan 8.290 nan 0.000 0.522 290 A N -0.216 122.621 122.820 0.028 0.000 2.606 290 A HA 0.906 5.257 4.320 0.052 0.000 0.293 290 A C -2.895 174.724 177.584 0.058 0.000 1.082 290 A CA -0.768 51.292 52.037 0.040 0.000 0.685 290 A CB 1.901 20.918 19.000 0.027 0.000 1.284 290 A HN 0.233 nan 8.150 nan 0.000 0.408 291 P HA 0.221 nan 4.420 nan 0.000 0.270 291 P C -2.121 174.879 177.300 -0.500 0.000 1.223 291 P CA -0.848 62.059 63.100 -0.322 0.000 0.785 291 P CB 0.118 31.458 31.700 -0.600 0.000 0.923 292 P HA -0.077 nan 4.420 nan 0.000 0.216 292 P C -0.224 176.274 177.300 -1.336 0.000 1.153 292 P CA 1.698 63.697 63.100 -1.834 0.000 0.858 292 P CB -0.105 30.327 31.700 -2.115 0.000 0.789 293 F N -0.544 119.223 119.950 -0.305 0.000 2.610 293 F HA 0.350 4.878 4.527 0.001 0.000 0.355 293 F C 0.115 175.852 175.800 -0.105 0.000 1.140 293 F CA -0.936 56.972 58.000 -0.154 0.000 1.037 293 F CB 0.689 39.647 39.000 -0.070 0.000 1.287 293 F HN -0.329 nan 8.300 nan 0.000 0.457 294 T N -0.348 114.239 114.554 0.055 0.000 2.809 294 T HA 0.804 5.185 4.350 0.052 0.000 0.284 294 T C 0.107 174.834 174.700 0.046 0.000 0.992 294 T CA -0.763 61.354 62.100 0.028 0.000 0.957 294 T CB 1.578 70.443 68.868 -0.006 0.000 0.942 294 T HN 0.699 nan 8.240 nan 0.000 0.439 295 G N 0.930 109.756 108.800 0.044 0.000 2.531 295 G HA2 0.409 4.400 3.960 0.052 0.000 0.313 295 G HA3 0.409 4.400 3.960 0.052 0.000 0.313 295 G C 0.510 175.427 174.900 0.029 0.000 1.238 295 G CA -0.564 44.559 45.100 0.038 0.000 0.994 295 G HN 0.697 nan 8.290 nan 0.000 0.493 296 E N -0.597 119.618 120.200 0.025 0.000 2.112 296 E HA -0.067 4.314 4.350 0.052 0.000 0.190 296 E C 0.832 177.445 176.600 0.021 0.000 0.979 296 E CA 0.614 57.026 56.400 0.021 0.000 0.814 296 E CB 0.144 29.854 29.700 0.017 0.000 0.762 296 E HN 0.635 nan 8.360 nan 0.000 0.460 297 N N -1.086 117.627 118.700 0.021 0.000 3.038 297 N HA 0.065 4.836 4.740 0.052 0.000 0.307 297 N C 0.846 176.374 175.510 0.029 0.000 1.441 297 N CA -0.424 52.639 53.050 0.022 0.000 0.772 297 N CB 1.243 39.739 38.487 0.015 0.000 1.651 297 N HN -0.258 nan 8.380 nan 0.000 0.593 298 R N 0.996 121.516 120.500 0.032 0.000 2.082 298 R HA -0.082 4.289 4.340 0.052 0.000 0.234 298 R C 2.066 178.394 176.300 0.047 0.000 1.136 298 R CA 2.314 58.443 56.100 0.049 0.000 0.935 298 R CB -0.825 29.506 30.300 0.051 0.000 0.842 298 R HN 0.777 nan 8.270 nan 0.000 0.430 299 K N 0.264 120.679 120.400 0.026 0.000 2.063 299 K HA -0.183 4.168 4.320 0.052 0.000 0.208 299 K C 2.056 178.666 176.600 0.018 0.000 1.048 299 K CA 1.929 58.225 56.287 0.016 0.000 0.928 299 K CB -0.171 32.327 32.500 -0.003 0.000 0.713 299 K HN 0.155 nan 8.250 nan 0.000 0.442 300 K N -0.347 120.064 120.400 0.018 0.000 2.148 300 K HA -0.097 4.254 4.320 0.052 0.000 0.204 300 K C 1.665 178.280 176.600 0.026 0.000 1.050 300 K CA 1.644 57.941 56.287 0.017 0.000 0.942 300 K CB 0.026 32.537 32.500 0.018 0.000 0.724 300 K HN 0.165 nan 8.250 nan 0.000 0.446 301 T N 1.771 116.348 114.554 0.038 0.000 2.674 301 T HA -0.099 4.282 4.350 0.052 0.000 0.265 301 T C 1.850 176.576 174.700 0.044 0.000 1.039 301 T CA 1.471 63.601 62.100 0.051 0.000 1.150 301 T CB -0.146 68.756 68.868 0.056 0.000 0.864 301 T HN 0.172 nan 8.240 nan 0.000 0.427 302 I N 1.384 121.982 120.570 0.047 0.000 2.118 302 I HA -0.244 3.957 4.170 0.052 0.000 0.241 302 I C 2.425 178.533 176.117 -0.015 0.000 1.070 302 I CA 1.427 62.749 61.300 0.037 0.000 1.327 302 I CB -0.464 37.587 38.000 0.084 0.000 1.034 302 I HN 0.171 nan 8.210 nan 0.000 0.405 303 D N 0.700 121.091 120.400 -0.015 0.000 2.149 303 D HA -0.218 4.453 4.640 0.052 0.000 0.198 303 D C 2.102 178.354 176.300 -0.079 0.000 0.990 303 D CA 1.319 55.294 54.000 -0.041 0.000 0.839 303 D CB -0.152 40.633 40.800 -0.025 0.000 0.948 303 D HN 0.174 nan 8.370 nan 0.000 0.460 304 K N 0.284 120.648 120.400 -0.061 0.000 2.147 304 K HA -0.025 4.326 4.320 0.052 0.000 0.205 304 K C 2.093 178.480 176.600 -0.355 0.000 1.049 304 K CA 0.585 56.813 56.287 -0.098 0.000 0.936 304 K CB -0.105 32.419 32.500 0.040 0.000 0.722 304 K HN 0.128 nan 8.250 nan 0.000 0.446 305 I N 0.193 120.592 120.570 -0.286 0.000 2.286 305 I HA -0.252 3.949 4.170 0.052 0.000 0.245 305 I C 1.926 177.806 176.117 -0.396 0.000 1.104 305 I CA 0.890 61.936 61.300 -0.423 0.000 1.397 305 I CB -0.173 37.772 38.000 -0.092 0.000 1.072 305 I HN 0.121 nan 8.210 nan 0.000 0.417 306 L N 0.681 121.753 121.223 -0.252 0.000 2.017 306 L HA -0.236 4.135 4.340 0.052 0.000 0.208 306 L C 2.636 179.396 176.870 -0.185 0.000 1.073 306 L CA 1.552 56.273 54.840 -0.199 0.000 0.745 306 L CB -0.593 41.390 42.059 -0.126 0.000 0.894 306 L HN 0.223 nan 8.230 nan 0.000 0.432 307 K N -0.007 120.282 120.400 -0.185 0.000 2.147 307 K HA -0.222 4.129 4.320 0.052 0.000 0.205 307 K C 1.157 177.655 176.600 -0.171 0.000 1.049 307 K CA 1.054 57.256 56.287 -0.142 0.000 0.936 307 K CB -0.123 32.311 32.500 -0.109 0.000 0.722 307 K HN 0.382 nan 8.250 nan 0.000 0.446 308 C N 1.885 120.963 119.300 -0.369 0.000 4.167 308 C HA -0.155 4.336 4.460 0.052 0.000 0.302 308 C C -0.111 174.849 174.990 -0.049 0.000 1.384 308 C CA 0.391 59.180 59.018 -0.382 0.000 2.041 308 C CB -2.043 25.663 27.740 -0.055 0.000 1.303 308 C HN 0.510 nan 8.230 nan 0.000 0.718 309 K N 1.213 121.613 120.400 0.001 0.000 2.183 309 K HA 0.448 4.799 4.320 0.052 0.000 0.272 309 K C 0.147 176.915 176.600 0.280 0.000 1.113 309 K CA -0.636 55.725 56.287 0.124 0.000 0.949 309 K CB 0.171 32.716 32.500 0.076 0.000 1.365 309 K HN 0.524 nan 8.250 nan 0.000 0.420 310 L N 4.029 125.401 121.223 0.249 0.000 2.367 310 L HA 0.169 4.540 4.340 0.052 0.000 0.275 310 L C -0.385 176.550 176.870 0.109 0.000 1.129 310 L CA 0.361 55.321 54.840 0.201 0.000 0.839 310 L CB 0.681 42.823 42.059 0.139 0.000 1.133 310 L HN 0.534 nan 8.230 nan 0.000 0.453 311 N N 5.601 124.348 118.700 0.078 0.000 2.621 311 N HA 0.173 4.943 4.740 0.052 0.000 0.237 311 N C -1.367 174.218 175.510 0.125 0.000 0.997 311 N CA -0.553 52.550 53.050 0.089 0.000 0.918 311 N CB 0.370 38.908 38.487 0.084 0.000 1.122 311 N HN 0.414 nan 8.380 nan 0.000 0.510 312 L N 4.281 125.539 121.223 0.059 0.000 2.369 312 L HA 0.379 4.750 4.340 0.052 0.000 0.279 312 L C -1.746 175.092 176.870 -0.053 0.000 1.108 312 L CA -1.496 53.346 54.840 0.003 0.000 0.852 312 L CB -0.126 41.921 42.059 -0.019 0.000 1.169 312 L HN 0.273 nan 8.230 nan 0.000 0.452 313 P HA 0.125 nan 4.420 nan 0.000 0.268 313 P C -1.779 175.425 177.300 -0.161 0.000 1.204 313 P CA -0.955 62.075 63.100 -0.116 0.000 0.768 313 P CB 0.147 31.783 31.700 -0.106 0.000 0.842 314 P HA -0.110 nan 4.420 nan 0.000 0.230 314 P C 0.580 177.677 177.300 -0.338 0.000 1.158 314 P CA 1.362 64.240 63.100 -0.370 0.000 0.769 314 P CB -0.009 31.379 31.700 -0.520 0.000 0.807 315 Y N -0.352 119.925 120.300 -0.038 0.000 2.490 315 Y HA 0.117 4.697 4.550 0.051 0.000 0.285 315 Y C 1.688 177.571 175.900 -0.030 0.000 1.117 315 Y CA -0.505 57.577 58.100 -0.031 0.000 1.262 315 Y CB -0.354 38.086 38.460 -0.033 0.000 1.043 315 Y HN -0.207 nan 8.280 nan 0.000 0.553 316 L N 1.282 122.549 121.223 0.073 0.000 2.483 316 L HA 0.059 4.429 4.340 0.052 0.000 0.276 316 L C 1.075 177.965 176.870 0.034 0.000 1.213 316 L CA -0.329 54.531 54.840 0.033 0.000 0.843 316 L CB 0.159 42.195 42.059 -0.038 0.000 1.107 316 L HN 0.181 nan 8.230 nan 0.000 0.487 317 T N -1.122 113.465 114.554 0.055 0.000 2.795 317 T HA -0.008 4.372 4.350 0.052 0.000 0.314 317 T C 0.877 175.602 174.700 0.042 0.000 1.069 317 T CA -0.315 61.819 62.100 0.056 0.000 1.071 317 T CB 0.653 69.569 68.868 0.079 0.000 0.988 317 T HN 0.643 nan 8.240 nan 0.000 0.543 318 Q N 0.488 120.311 119.800 0.038 0.000 2.170 318 Q HA -0.141 4.230 4.340 0.052 0.000 0.203 318 Q C 2.230 178.268 176.000 0.063 0.000 0.976 318 Q CA 1.712 57.534 55.803 0.032 0.000 0.858 318 Q CB -0.173 28.579 28.738 0.022 0.000 0.907 318 Q HN 0.788 nan 8.270 nan 0.000 0.433 319 E N 1.149 121.411 120.200 0.104 0.000 2.072 319 E HA -0.126 4.254 4.350 0.052 0.000 0.191 319 E C 1.897 178.616 176.600 0.198 0.000 0.985 319 E CA 1.239 57.764 56.400 0.208 0.000 0.801 319 E CB -0.267 29.562 29.700 0.214 0.000 0.750 319 E HN 0.369 nan 8.360 nan 0.000 0.452 320 A N 1.022 123.916 122.820 0.124 0.000 1.930 320 A HA -0.166 4.184 4.320 0.052 0.000 0.217 320 A C 2.039 179.490 177.584 -0.220 0.000 1.175 320 A CA 1.334 53.263 52.037 -0.180 0.000 0.627 320 A CB -0.305 18.679 19.000 -0.027 0.000 0.815 320 A HN 0.050 nan 8.150 nan 0.000 0.443 321 R N -0.747 119.699 120.500 -0.088 0.000 2.092 321 R HA -0.139 4.232 4.340 0.052 0.000 0.231 321 R C 1.913 178.175 176.300 -0.064 0.000 1.119 321 R CA 1.602 57.654 56.100 -0.080 0.000 0.970 321 R CB -0.395 29.881 30.300 -0.040 0.000 0.864 321 R HN 0.680 nan 8.270 nan 0.000 0.440 322 D N 0.525 120.922 120.400 -0.006 0.000 2.149 322 D HA -0.142 4.529 4.640 0.052 0.000 0.201 322 D C 1.820 178.102 176.300 -0.029 0.000 0.972 322 D CA 0.506 54.540 54.000 0.057 0.000 0.835 322 D CB 0.109 41.022 40.800 0.187 0.000 0.966 322 D HN 0.003 nan 8.370 nan 0.000 0.476 323 L N 0.216 121.260 121.223 -0.299 0.000 2.046 323 L HA -0.018 4.353 4.340 0.052 0.000 0.208 323 L C 2.052 178.722 176.870 -0.333 0.000 1.077 323 L CA 1.466 55.923 54.840 -0.637 0.000 0.747 323 L CB -0.575 40.890 42.059 -0.991 0.000 0.896 323 L HN 0.188 nan 8.230 nan 0.000 0.432 324 L N -0.569 120.487 121.223 -0.279 0.000 2.083 324 L HA -0.250 4.121 4.340 0.052 0.000 0.209 324 L C 2.648 179.455 176.870 -0.106 0.000 1.083 324 L CA 1.628 56.361 54.840 -0.179 0.000 0.752 324 L CB -0.496 41.480 42.059 -0.138 0.000 0.899 324 L HN 0.312 nan 8.230 nan 0.000 0.433 325 K N 0.247 120.603 120.400 -0.073 0.000 2.155 325 K HA -0.162 4.189 4.320 0.052 0.000 0.203 325 K C 2.006 178.605 176.600 -0.002 0.000 1.052 325 K CA 1.178 57.453 56.287 -0.020 0.000 0.948 325 K CB 0.180 32.680 32.500 -0.001 0.000 0.728 325 K HN 0.159 nan 8.250 nan 0.000 0.448 326 K N 0.096 120.484 120.400 -0.019 0.000 2.296 326 K HA 0.023 4.374 4.320 0.052 0.000 0.200 326 K C 1.782 178.395 176.600 0.021 0.000 1.048 326 K CA 0.515 56.807 56.287 0.009 0.000 0.966 326 K CB 0.238 32.744 32.500 0.010 0.000 0.754 326 K HN 0.090 nan 8.250 nan 0.000 0.466 327 L N 0.158 121.374 121.223 -0.013 0.000 2.130 327 L HA 0.031 4.402 4.340 0.052 0.000 0.200 327 L C 0.791 177.679 176.870 0.030 0.000 1.075 327 L CA 0.470 55.331 54.840 0.034 0.000 0.768 327 L CB 0.002 42.056 42.059 -0.008 0.000 0.933 327 L HN 0.061 nan 8.230 nan 0.000 0.451 328 L N 1.923 123.083 121.223 -0.106 0.000 2.423 328 L HA 0.157 4.528 4.340 0.052 0.000 0.249 328 L C -0.288 176.644 176.870 0.103 0.000 1.276 328 L CA 0.229 54.909 54.840 -0.268 0.000 1.199 328 L CB -0.457 41.347 42.059 -0.424 0.000 1.407 328 L HN 0.110 nan 8.230 nan 0.000 0.410 329 K N 0.788 121.392 120.400 0.340 0.000 2.324 329 K HA 0.294 4.645 4.320 0.052 0.000 0.253 329 K C 0.437 177.268 176.600 0.385 0.000 0.932 329 K CA -0.898 55.579 56.287 0.317 0.000 0.799 329 K CB 2.828 35.443 32.500 0.191 0.000 1.154 329 K HN 0.070 nan 8.250 nan 0.000 0.425 330 R N 1.688 122.333 120.500 0.243 0.000 2.091 330 R HA -0.146 4.224 4.340 0.052 0.000 0.238 330 R C 0.513 176.844 176.300 0.051 0.000 1.136 330 R CA 1.597 57.752 56.100 0.092 0.000 0.959 330 R CB -0.365 29.952 30.300 0.027 0.000 0.856 330 R HN 0.497 nan 8.270 nan 0.000 0.437 331 N N 0.082 118.827 118.700 0.075 0.000 2.399 331 N HA 0.102 4.873 4.740 0.052 0.000 0.259 331 N C 0.309 175.869 175.510 0.085 0.000 1.160 331 N CA 0.579 53.663 53.050 0.058 0.000 0.946 331 N CB 1.275 39.793 38.487 0.052 0.000 1.156 331 N HN 0.333 nan 8.380 nan 0.000 0.489 332 A N 4.303 127.164 122.820 0.068 0.000 1.877 332 A HA -0.111 4.240 4.320 0.052 0.000 0.216 332 A C 2.094 179.740 177.584 0.102 0.000 1.186 332 A CA 1.815 53.910 52.037 0.097 0.000 0.620 332 A CB -1.144 17.896 19.000 0.066 0.000 0.822 332 A HN 0.742 nan 8.150 nan 0.000 0.443 333 A N 0.100 122.963 122.820 0.071 0.000 2.024 333 A HA -0.066 4.285 4.320 0.052 0.000 0.220 333 A C 2.201 179.823 177.584 0.064 0.000 1.164 333 A CA 2.143 54.217 52.037 0.063 0.000 0.643 333 A CB -0.739 18.287 19.000 0.043 0.000 0.806 333 A HN 1.086 nan 8.150 nan 0.000 0.451 334 S N -1.148 114.594 115.700 0.069 0.000 2.597 334 S HA 0.284 4.785 4.470 0.052 0.000 0.224 334 S C 0.574 175.219 174.600 0.074 0.000 0.955 334 S CA -0.625 57.612 58.200 0.061 0.000 0.933 334 S CB -0.071 63.161 63.200 0.054 0.000 0.788 334 S HN 0.498 nan 8.310 nan 0.000 0.488 335 R N 0.854 121.416 120.500 0.103 0.000 2.594 335 R HA 0.322 4.693 4.340 0.052 0.000 0.272 335 R C -0.342 175.986 176.300 0.048 0.000 1.074 335 R CA -0.746 55.424 56.100 0.116 0.000 1.105 335 R CB 0.280 30.707 30.300 0.211 0.000 1.008 335 R HN 0.247 nan 8.270 nan 0.000 0.472 336 L N 2.363 123.591 121.223 0.008 0.000 2.534 336 L HA 0.112 4.483 4.340 0.052 0.000 0.271 336 L C 1.119 177.812 176.870 -0.296 0.000 1.178 336 L CA 1.852 56.637 54.840 -0.091 0.000 0.907 336 L CB 0.273 42.291 42.059 -0.069 0.000 1.164 336 L HN 0.932 nan 8.230 nan 0.000 0.482 337 G N 3.146 111.698 108.800 -0.414 0.000 2.232 337 G HA2 -0.262 3.729 3.960 0.052 0.000 0.226 337 G HA3 -0.262 3.729 3.960 0.052 0.000 0.226 337 G C 0.904 175.660 174.900 -0.240 0.000 0.996 337 G CA 0.252 44.841 45.100 -0.852 0.000 0.626 337 G HN 1.210 nan 8.290 nan 0.000 0.509 338 A N 0.794 123.613 122.820 -0.002 0.000 2.066 338 A HA 0.556 4.907 4.320 0.052 0.000 0.218 338 A C 1.895 179.519 177.584 0.066 0.000 1.157 338 A CA 2.072 54.190 52.037 0.134 0.000 0.670 338 A CB -0.510 18.568 19.000 0.131 0.000 0.804 338 A HN 1.781 nan 8.150 nan 0.000 0.453 339 G N -0.778 108.028 108.800 0.009 0.000 2.588 339 G HA2 0.375 4.366 3.960 0.052 0.000 0.278 339 G HA3 0.375 4.366 3.960 0.052 0.000 0.278 339 G C -0.955 173.953 174.900 0.014 0.000 1.307 339 G CA -0.290 44.815 45.100 0.007 0.000 1.016 339 G HN 0.130 nan 8.290 nan 0.000 0.503 340 P HA -0.047 nan 4.420 nan 0.000 0.220 340 P C 1.667 178.976 177.300 0.014 0.000 1.148 340 P CA 1.435 64.546 63.100 0.018 0.000 0.803 340 P CB -0.002 31.705 31.700 0.012 0.000 0.782 341 G N -0.672 108.122 108.800 -0.009 0.000 2.598 341 G HA2 -0.150 3.841 3.960 0.052 0.000 0.215 341 G HA3 -0.150 3.841 3.960 0.052 0.000 0.215 341 G C 0.535 175.417 174.900 -0.029 0.000 1.131 341 G CA 0.751 45.836 45.100 -0.026 0.000 0.785 341 G HN 0.264 nan 8.290 nan 0.000 0.539 342 D N -0.140 120.256 120.400 -0.008 0.000 3.750 342 D HA -0.376 4.295 4.640 0.052 0.000 0.149 342 D C 2.120 178.330 176.300 -0.150 0.000 0.867 342 D CA 2.930 56.969 54.000 0.064 0.000 1.010 342 D CB -1.122 39.840 40.800 0.270 0.000 0.462 342 D HN 0.422 nan 8.370 nan 0.000 0.436 343 A N -0.398 122.454 122.820 0.053 0.000 1.972 343 A HA 0.145 4.496 4.320 0.052 0.000 0.219 343 A C 2.302 179.732 177.584 -0.256 0.000 1.169 343 A CA 2.636 54.611 52.037 -0.104 0.000 0.635 343 A CB -1.219 17.899 19.000 0.196 0.000 0.810 343 A HN 0.651 nan 8.150 nan 0.000 0.446 344 G N -0.147 108.541 108.800 -0.187 0.000 2.446 344 G HA2 -0.256 3.735 3.960 0.052 0.000 0.217 344 G HA3 -0.256 3.735 3.960 0.052 0.000 0.217 344 G C 1.376 176.165 174.900 -0.185 0.000 1.168 344 G CA 0.983 45.955 45.100 -0.213 0.000 0.771 344 G HN 0.657 nan 8.290 nan 0.000 0.551 345 E N -0.043 120.053 120.200 -0.174 0.000 2.070 345 E HA -0.145 4.236 4.350 0.052 0.000 0.197 345 E C 2.723 179.249 176.600 -0.124 0.000 1.004 345 E CA 1.383 57.699 56.400 -0.141 0.000 0.805 345 E CB -0.248 29.349 29.700 -0.172 0.000 0.744 345 E HN 0.361 nan 8.360 nan 0.000 0.451 346 V N 1.108 120.867 119.914 -0.258 0.000 2.379 346 V HA -0.231 3.920 4.120 0.052 0.000 0.245 346 V C 2.171 178.339 176.094 0.124 0.000 1.044 346 V CA 1.689 63.903 62.300 -0.144 0.000 1.036 346 V CB -0.430 31.132 31.823 -0.435 0.000 0.664 346 V HN 0.220 nan 8.190 nan 0.000 0.453 347 Q N -0.098 119.638 119.800 -0.107 0.000 2.291 347 Q HA -0.045 4.326 4.340 0.052 0.000 0.205 347 Q C 2.304 178.428 176.000 0.206 0.000 0.970 347 Q CA 1.319 57.038 55.803 -0.140 0.000 0.876 347 Q CB -0.337 27.802 28.738 -0.997 0.000 0.935 347 Q HN 0.672 nan 8.270 nan 0.000 0.455 348 A N 0.545 123.429 122.820 0.108 0.000 2.015 348 A HA -0.144 4.206 4.320 0.052 0.000 0.219 348 A C 0.926 178.649 177.584 0.233 0.000 1.163 348 A CA 0.405 52.530 52.037 0.146 0.000 0.646 348 A CB -0.539 18.492 19.000 0.051 0.000 0.806 348 A HN 0.368 nan 8.150 nan 0.000 0.448 349 H N 0.989 120.190 119.070 0.218 0.000 3.064 349 H HA 0.024 4.612 4.556 0.052 0.000 0.329 349 H C -1.602 173.837 175.328 0.186 0.000 1.020 349 H CA -0.613 55.542 56.048 0.180 0.000 1.402 349 H CB 1.032 30.897 29.762 0.172 0.000 1.379 349 H HN 0.117 nan 8.280 nan 0.000 0.594 350 P HA -0.155 nan 4.420 nan 0.000 0.231 350 P C 1.432 178.751 177.300 0.033 0.000 1.158 350 P CA 0.750 63.804 63.100 -0.076 0.000 0.763 350 P CB -0.328 31.260 31.700 -0.186 0.000 0.805 351 F N 0.302 120.318 119.950 0.110 0.000 2.234 351 F HA -0.026 4.534 4.527 0.056 0.000 0.299 351 F C 0.776 176.382 175.800 -0.324 0.000 1.087 351 F CA 0.924 58.833 58.000 -0.152 0.000 1.340 351 F CB -0.166 38.638 39.000 -0.325 0.000 1.031 351 F HN -0.298 nan 8.300 nan 0.000 0.500 352 F N 2.222 122.265 119.950 0.155 0.000 2.753 352 F HA 0.299 4.857 4.527 0.052 0.000 0.314 352 F C 1.508 177.320 175.800 0.020 0.000 1.215 352 F CA -0.595 57.436 58.000 0.051 0.000 1.243 352 F CB -0.442 38.806 39.000 0.413 0.000 1.400 352 F HN -0.018 nan 8.300 nan 0.000 0.548 353 R N -1.155 119.320 120.500 -0.041 0.000 2.189 353 R HA 0.050 4.421 4.340 0.052 0.000 0.203 353 R C 0.557 176.880 176.300 0.038 0.000 1.012 353 R CA 0.831 56.916 56.100 -0.025 0.000 1.015 353 R CB -0.267 29.945 30.300 -0.148 0.000 0.938 353 R HN 0.226 nan 8.270 nan 0.000 0.472 354 H N 0.809 119.828 119.070 -0.085 0.000 2.539 354 H HA 0.285 4.872 4.556 0.052 0.000 0.267 354 H C 0.075 175.291 175.328 -0.187 0.000 0.982 354 H CA -0.442 55.535 56.048 -0.119 0.000 1.146 354 H CB 0.368 30.051 29.762 -0.131 0.000 1.382 354 H HN 0.050 nan 8.280 nan 0.000 0.577 355 I N 2.363 122.823 120.570 -0.184 0.000 2.294 355 I HA -0.019 4.182 4.170 0.052 0.000 0.295 355 I C 0.794 176.532 176.117 -0.632 0.000 1.098 355 I CA -0.469 60.500 61.300 -0.550 0.000 1.277 355 I CB -0.185 37.133 38.000 -1.137 0.000 1.434 355 I HN 0.067 nan 8.210 nan 0.000 0.498 356 N N 5.908 124.405 118.700 -0.339 0.000 2.406 356 N HA -0.040 4.731 4.740 0.052 0.000 0.265 356 N C 0.583 175.971 175.510 -0.203 0.000 1.203 356 N CA 0.148 53.087 53.050 -0.185 0.000 0.945 356 N CB 0.471 38.914 38.487 -0.073 0.000 1.165 356 N HN 0.424 nan 8.380 nan 0.000 0.485 357 W N 2.541 123.863 121.300 0.035 0.000 2.443 357 W HA 0.049 4.739 4.660 0.050 0.000 0.296 357 W C 1.900 178.444 176.519 0.041 0.000 1.202 357 W CA 0.129 57.493 57.345 0.031 0.000 1.312 357 W CB 0.133 29.607 29.460 0.024 0.000 1.120 357 W HN 0.576 nan 8.180 nan 0.000 0.536 358 E N 0.405 120.749 120.200 0.241 0.000 2.153 358 E HA -0.210 4.171 4.350 0.052 0.000 0.194 358 E C 1.712 178.368 176.600 0.092 0.000 0.988 358 E CA 1.370 57.856 56.400 0.143 0.000 0.811 358 E CB -0.187 29.575 29.700 0.102 0.000 0.746 358 E HN 0.461 nan 8.360 nan 0.000 0.466 359 E N 0.249 120.493 120.200 0.074 0.000 2.170 359 E HA -0.102 4.279 4.350 0.052 0.000 0.191 359 E C 2.036 178.680 176.600 0.072 0.000 0.981 359 E CA 0.133 56.562 56.400 0.048 0.000 0.830 359 E CB 0.076 29.791 29.700 0.025 0.000 0.775 359 E HN 0.091 nan 8.360 nan 0.000 0.470 360 L N 1.170 122.446 121.223 0.089 0.000 2.017 360 L HA -0.167 4.204 4.340 0.052 0.000 0.208 360 L C 2.222 179.254 176.870 0.270 0.000 1.073 360 L CA 1.302 56.228 54.840 0.144 0.000 0.745 360 L CB -0.419 41.666 42.059 0.043 0.000 0.894 360 L HN 0.125 nan 8.230 nan 0.000 0.432 361 L N 0.083 121.453 121.223 0.245 0.000 2.079 361 L HA -0.108 4.263 4.340 0.052 0.000 0.210 361 L C 2.313 179.118 176.870 -0.108 0.000 1.081 361 L CA 2.028 56.936 54.840 0.113 0.000 0.752 361 L CB -0.975 41.133 42.059 0.081 0.000 0.896 361 L HN 0.311 nan 8.230 nan 0.000 0.433 362 A N -1.027 121.767 122.820 -0.043 0.000 2.239 362 A HA -0.010 4.340 4.320 0.052 0.000 0.209 362 A C 1.201 178.718 177.584 -0.111 0.000 1.171 362 A CA 0.355 52.340 52.037 -0.086 0.000 0.768 362 A CB -0.548 18.431 19.000 -0.035 0.000 0.790 362 A HN 0.541 nan 8.150 nan 0.000 0.478 363 R N -1.734 118.705 120.500 -0.102 0.000 3.525 363 R HA -0.197 4.174 4.340 0.052 0.000 0.276 363 R C 0.232 176.525 176.300 -0.012 0.000 1.116 363 R CA 1.274 57.255 56.100 -0.198 0.000 0.745 363 R CB -1.803 28.159 30.300 -0.562 0.000 1.185 363 R HN 0.614 nan 8.270 nan 0.000 0.454 364 K N -0.090 120.344 120.400 0.057 0.000 2.367 364 K HA 0.135 4.486 4.320 0.052 0.000 0.194 364 K C 0.485 177.144 176.600 0.098 0.000 1.027 364 K CA 0.233 56.558 56.287 0.064 0.000 1.075 364 K CB 0.856 33.373 32.500 0.029 0.000 0.845 364 K HN -0.044 nan 8.250 nan 0.000 0.529 365 V N 2.472 122.490 119.914 0.173 0.000 2.546 365 V HA 0.070 4.220 4.120 0.052 0.000 0.284 365 V C 0.418 176.624 176.094 0.186 0.000 1.050 365 V CA -0.565 61.836 62.300 0.169 0.000 0.981 365 V CB 1.353 33.311 31.823 0.224 0.000 0.990 365 V HN 0.124 nan 8.190 nan 0.000 0.474 366 E N 6.059 126.246 120.200 -0.021 0.000 2.259 366 E HA 0.262 4.642 4.350 0.052 0.000 0.281 366 E C -2.264 174.003 176.600 -0.555 0.000 1.037 366 E CA -1.584 54.706 56.400 -0.183 0.000 0.854 366 E CB 1.474 31.067 29.700 -0.177 0.000 1.051 366 E HN 0.473 nan 8.360 nan 0.000 0.409 367 P HA 0.078 nan 4.420 nan 0.000 0.271 367 P C -2.069 174.626 177.300 -1.009 0.000 1.218 367 P CA -1.173 61.074 63.100 -1.421 0.000 0.780 367 P CB 0.369 31.539 31.700 -0.884 0.000 0.901 368 P HA -0.036 nan 4.420 nan 0.000 0.225 368 P C -0.254 176.361 177.300 -1.142 0.000 1.148 368 P CA 1.247 63.699 63.100 -1.080 0.000 0.779 368 P CB 0.093 31.074 31.700 -1.198 0.000 0.780 369 F N -0.233 119.525 119.950 -0.320 0.000 2.569 369 F HA 0.400 4.958 4.527 0.050 0.000 0.312 369 F C 0.372 176.090 175.800 -0.137 0.000 1.109 369 F CA -1.211 56.691 58.000 -0.164 0.000 0.919 369 F CB 2.038 40.997 39.000 -0.068 0.000 1.211 369 F HN -0.496 nan 8.300 nan 0.000 0.446 370 K N 3.278 123.735 120.400 0.094 0.000 2.367 370 K HA 0.328 4.679 4.320 0.052 0.000 0.263 370 K C -2.765 173.876 176.600 0.068 0.000 1.000 370 K CA -2.010 54.301 56.287 0.041 0.000 0.891 370 K CB 1.305 33.808 32.500 0.006 0.000 1.117 370 K HN 0.218 nan 8.250 nan 0.000 0.443 371 P HA 0.153 nan 4.420 nan 0.000 0.258 371 P C -0.520 176.807 177.300 0.045 0.000 1.563 371 P CA 0.192 63.321 63.100 0.048 0.000 1.241 371 P CB 0.117 31.842 31.700 0.042 0.000 1.811 372 L N 0.000 121.247 121.223 0.040 0.000 2.949 372 L HA 0.000 4.371 4.340 0.052 0.000 0.249 372 L CA 0.000 54.862 54.840 0.038 0.000 0.813 372 L CB 0.000 42.085 42.059 0.043 0.000 0.961 372 L HN 0.000 nan 8.230 nan 0.000 0.502