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 1f4c_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP V 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.643 176.600 0.071 0.000 0.988 2 K CA 0.000 56.337 56.287 0.083 0.000 0.838 2 K CB 0.000 32.529 32.500 0.048 0.000 1.064 3 Q N 0.239 120.076 119.800 0.062 0.000 2.096 3 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 3 Q C 1.700 177.751 176.000 0.086 0.000 0.982 3 Q CA 2.278 58.082 55.803 0.001 0.000 0.850 3 Q CB -0.402 28.192 28.738 -0.241 0.000 0.901 3 Q HN 0.415 nan 8.270 nan 0.000 0.422 4 Y N 0.662 120.999 120.300 0.062 0.000 2.145 4 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 4 Y C 1.642 177.526 175.900 -0.026 0.000 1.145 4 Y CA 1.382 59.487 58.100 0.010 0.000 1.148 4 Y CB -0.100 38.375 38.460 0.025 0.000 0.981 4 Y HN 0.035 nan 8.280 nan 0.000 0.507 5 L N -0.210 121.007 121.223 -0.010 0.000 2.093 5 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 5 L C 2.307 179.103 176.870 -0.124 0.000 1.085 5 L CA 1.559 56.338 54.840 -0.102 0.000 0.755 5 L CB -0.580 41.484 42.059 0.008 0.000 0.904 5 L HN 0.263 nan 8.230 nan 0.000 0.435 6 E N 0.156 120.318 120.200 -0.064 0.000 2.085 6 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 6 E C 2.101 178.641 176.600 -0.099 0.000 0.994 6 E CA 1.201 57.570 56.400 -0.051 0.000 0.801 6 E CB -0.174 29.523 29.700 -0.005 0.000 0.743 6 E HN 0.264 nan 8.360 nan 0.000 0.453 7 L N 0.669 121.787 121.223 -0.174 0.000 2.046 7 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 7 L C 2.141 178.814 176.870 -0.329 0.000 1.077 7 L CA 1.690 56.328 54.840 -0.336 0.000 0.747 7 L CB -0.327 41.456 42.059 -0.461 0.000 0.896 7 L HN 0.124 nan 8.230 nan 0.000 0.432 8 M N -1.086 118.287 119.600 -0.377 0.000 2.080 8 M HA -0.269 4.211 4.480 -0.000 0.000 0.260 8 M C 2.377 178.559 176.300 -0.198 0.000 1.068 8 M CA 2.150 57.262 55.300 -0.312 0.000 1.109 8 M CB -0.503 31.898 32.600 -0.332 0.000 1.342 8 M HN 0.329 nan 8.290 nan 0.000 0.405 9 Q N 0.801 120.508 119.800 -0.156 0.000 2.135 9 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 9 Q C 1.844 177.804 176.000 -0.067 0.000 0.981 9 Q CA 1.767 57.516 55.803 -0.091 0.000 0.856 9 Q CB -0.185 28.518 28.738 -0.058 0.000 0.902 9 Q HN 0.370 nan 8.270 nan 0.000 0.425 10 K N -0.978 119.373 120.400 -0.081 0.000 2.057 10 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 10 K C 1.806 178.373 176.600 -0.055 0.000 1.050 10 K CA 1.338 57.594 56.287 -0.052 0.000 0.935 10 K CB 0.009 32.483 32.500 -0.042 0.000 0.715 10 K HN 0.147 nan 8.250 nan 0.000 0.439 11 V N 1.944 121.802 119.914 -0.093 0.000 2.287 11 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 11 V C 2.348 178.422 176.094 -0.033 0.000 1.053 11 V CA 1.663 63.925 62.300 -0.063 0.000 1.027 11 V CB -0.416 31.358 31.823 -0.081 0.000 0.646 11 V HN 0.305 nan 8.190 nan 0.000 0.447 12 L N -0.062 121.136 121.223 -0.043 0.000 2.046 12 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 12 L C 2.307 179.185 176.870 0.014 0.000 1.077 12 L CA 1.557 56.393 54.840 -0.006 0.000 0.747 12 L CB -0.703 41.351 42.059 -0.009 0.000 0.896 12 L HN 0.357 nan 8.230 nan 0.000 0.432 13 D N -0.540 119.863 120.400 0.005 0.000 2.162 13 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 13 D C 1.949 178.258 176.300 0.014 0.000 0.967 13 D CA 0.931 54.939 54.000 0.013 0.000 0.840 13 D CB 0.044 40.850 40.800 0.011 0.000 0.972 13 D HN 0.384 nan 8.370 nan 0.000 0.482 14 E N 0.554 120.761 120.200 0.012 0.000 2.447 14 E HA 0.160 4.510 4.350 -0.000 0.000 0.204 14 E C 1.316 177.930 176.600 0.023 0.000 0.977 14 E CA -0.044 56.368 56.400 0.019 0.000 0.950 14 E CB 0.404 30.119 29.700 0.026 0.000 0.975 14 E HN 0.050 nan 8.360 nan 0.000 0.496 15 G N 1.302 110.113 108.800 0.018 0.000 2.594 15 G HA2 0.174 4.133 3.960 -0.000 0.000 0.243 15 G HA3 0.174 4.133 3.960 -0.000 0.000 0.243 15 G C -0.184 174.729 174.900 0.022 0.000 1.229 15 G CA -0.025 45.090 45.100 0.024 0.000 0.843 15 G HN -0.109 nan 8.290 nan 0.000 0.578 16 T N 0.906 115.474 114.554 0.022 0.000 2.829 16 T HA 0.278 4.628 4.350 -0.000 0.000 0.282 16 T C 0.220 174.924 174.700 0.005 0.000 0.990 16 T CA -0.214 61.894 62.100 0.013 0.000 1.028 16 T CB 1.441 70.315 68.868 0.010 0.000 0.951 16 T HN 0.531 nan 8.240 nan 0.000 0.460 17 Q N 3.118 122.919 119.800 0.003 0.000 2.293 17 Q HA 0.324 4.664 4.340 -0.000 0.000 0.263 17 Q C -0.226 175.769 176.000 -0.008 0.000 1.002 17 Q CA 0.124 55.926 55.803 -0.001 0.000 0.910 17 Q CB 0.459 29.200 28.738 0.004 0.000 1.185 17 Q HN 0.624 nan 8.270 nan 0.000 0.401 18 K N 3.123 123.513 120.400 -0.017 0.000 2.092 18 K HA 0.453 4.773 4.320 -0.000 0.000 0.252 18 K C -1.252 175.335 176.600 -0.021 0.000 0.988 18 K CA -0.758 55.516 56.287 -0.022 0.000 0.837 18 K CB 1.389 33.870 32.500 -0.032 0.000 1.493 18 K HN 0.496 nan 8.250 nan 0.000 0.449 19 N N 1.506 120.192 118.700 -0.022 0.000 2.249 19 N HA 0.123 4.863 4.740 -0.000 0.000 0.296 19 N C -1.517 173.989 175.510 -0.007 0.000 1.051 19 N CA -0.526 52.522 53.050 -0.004 0.000 0.815 19 N CB 1.734 40.226 38.487 0.008 0.000 1.487 19 N HN 0.721 nan 8.380 nan 0.000 0.475 20 D N 0.672 121.088 120.400 0.026 0.000 2.380 20 D HA 0.034 4.674 4.640 -0.000 0.000 0.254 20 D C 1.146 177.479 176.300 0.056 0.000 1.288 20 D CA -0.196 53.830 54.000 0.042 0.000 1.008 20 D CB 1.241 42.157 40.800 0.194 0.000 1.099 20 D HN 0.592 nan 8.370 nan 0.000 0.537 21 R N -0.963 119.582 120.500 0.075 0.000 2.105 21 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 21 R C 1.432 177.775 176.300 0.071 0.000 1.135 21 R CA 1.663 57.807 56.100 0.073 0.000 0.967 21 R CB -1.138 29.218 30.300 0.093 0.000 0.861 21 R HN 0.418 nan 8.270 nan 0.000 0.442 22 T N -0.967 113.636 114.554 0.082 0.000 3.169 22 T HA 0.316 4.666 4.350 -0.000 0.000 0.250 22 T C 1.188 175.915 174.700 0.045 0.000 1.111 22 T CA 0.318 62.455 62.100 0.061 0.000 1.010 22 T CB 0.782 69.684 68.868 0.057 0.000 0.984 22 T HN 0.667 nan 8.240 nan 0.000 0.537 23 G N 1.626 110.455 108.800 0.049 0.000 2.527 23 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.218 23 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.218 23 G C 0.478 175.408 174.900 0.049 0.000 1.177 23 G CA -0.151 44.971 45.100 0.038 0.000 0.695 23 G HN 0.491 nan 8.290 nan 0.000 0.517 24 T N 3.095 117.682 114.554 0.056 0.000 2.466 24 T HA 0.356 4.706 4.350 -0.000 0.000 0.234 24 T C 1.271 176.049 174.700 0.130 0.000 1.069 24 T CA 0.915 63.060 62.100 0.075 0.000 1.271 24 T CB -0.113 68.779 68.868 0.041 0.000 1.048 24 T HN 1.383 nan 8.240 nan 0.000 0.487 25 G N 3.564 112.414 108.800 0.083 0.000 2.559 25 G HA2 0.437 4.397 3.960 -0.000 0.000 0.235 25 G HA3 0.437 4.397 3.960 -0.000 0.000 0.235 25 G C 0.358 175.293 174.900 0.059 0.000 1.266 25 G CA -0.308 44.826 45.100 0.056 0.000 0.847 25 G HN 0.863 nan 8.290 nan 0.000 0.583 26 T N -1.178 113.362 114.554 -0.024 0.000 2.896 26 T HA 0.628 4.978 4.350 -0.000 0.000 0.297 26 T C -0.567 174.103 174.700 -0.049 0.000 1.108 26 T CA -0.968 61.073 62.100 -0.098 0.000 1.004 26 T CB 1.734 70.432 68.868 -0.284 0.000 1.159 26 T HN 0.343 nan 8.240 nan 0.000 0.499 27 L N 2.851 124.055 121.223 -0.031 0.000 2.305 27 L HA 0.673 5.013 4.340 -0.000 0.000 0.284 27 L C -0.013 176.869 176.870 0.019 0.000 1.013 27 L CA -0.609 54.230 54.840 -0.001 0.000 0.819 27 L CB 1.627 43.692 42.059 0.010 0.000 1.227 27 L HN 1.089 nan 8.230 nan 0.000 0.417 28 S N 4.652 120.371 115.700 0.031 0.000 2.549 28 S HA 0.775 5.245 4.470 -0.000 0.000 0.280 28 S C -0.681 173.967 174.600 0.080 0.000 1.109 28 S CA -0.824 57.421 58.200 0.075 0.000 0.905 28 S CB 2.284 65.538 63.200 0.090 0.000 1.081 28 S HN 0.532 nan 8.310 nan 0.000 0.477 29 I N -1.036 119.596 120.570 0.104 0.000 3.023 29 I HA 0.859 5.029 4.170 -0.000 0.000 0.312 29 I C -1.483 174.764 176.117 0.217 0.000 1.056 29 I CA -1.298 60.075 61.300 0.122 0.000 1.033 29 I CB 1.849 39.894 38.000 0.075 0.000 1.233 29 I HN 0.652 nan 8.210 nan 0.000 0.462 30 F N 2.345 122.314 119.950 0.031 0.000 2.539 30 F HA 0.736 5.263 4.527 -0.000 0.000 0.328 30 F C 0.123 175.936 175.800 0.022 0.000 1.148 30 F CA -0.140 57.874 58.000 0.023 0.000 0.940 30 F CB 1.297 40.307 39.000 0.017 0.000 1.194 30 F HN 0.974 nan 8.300 nan 0.000 0.438 31 G N 4.049 112.548 108.800 -0.501 0.000 3.409 31 G HA2 0.158 4.118 3.960 -0.000 0.000 0.686 31 G HA3 0.158 4.118 3.960 -0.000 0.000 0.686 31 G C -1.762 173.081 174.900 -0.094 0.000 1.017 31 G CA -0.293 44.555 45.100 -0.420 0.000 0.854 31 G HN 1.349 nan 8.290 nan 0.000 0.508 32 H N 0.675 119.616 119.070 -0.216 0.000 3.042 32 H HA 0.780 5.336 4.556 -0.000 0.000 0.346 32 H C -0.795 174.481 175.328 -0.086 0.000 1.294 32 H CA -0.301 55.706 56.048 -0.070 0.000 1.141 32 H CB 2.044 31.863 29.762 0.094 0.000 1.872 32 H HN 0.802 nan 8.280 nan 0.000 0.541 33 Q N 3.869 123.350 119.800 -0.533 0.000 2.309 33 Q HA 0.544 4.884 4.340 -0.000 0.000 0.273 33 Q C -1.677 174.140 176.000 -0.305 0.000 1.040 33 Q CA -0.859 54.776 55.803 -0.280 0.000 0.834 33 Q CB 1.799 30.383 28.738 -0.257 0.000 1.345 33 Q HN 0.720 nan 8.270 nan 0.000 0.414 34 M N 1.187 120.745 119.600 -0.068 0.000 2.618 34 M HA 0.691 5.171 4.480 -0.000 0.000 0.281 34 M C -1.529 174.632 176.300 -0.232 0.000 1.267 34 M CA -1.088 54.117 55.300 -0.158 0.000 0.845 34 M CB 2.738 35.265 32.600 -0.122 0.000 1.732 34 M HN 0.566 nan 8.290 nan 0.000 0.461 35 R N 0.910 121.165 120.500 -0.409 0.000 2.673 35 R HA 0.749 5.089 4.340 -0.000 0.000 0.281 35 R C -2.355 173.620 176.300 -0.541 0.000 0.991 35 R CA -0.422 55.478 56.100 -0.333 0.000 0.896 35 R CB 2.050 32.236 30.300 -0.190 0.000 1.201 35 R HN 0.766 nan 8.270 nan 0.000 0.457 36 F N 2.713 122.684 119.950 0.035 0.000 2.496 36 F HA 0.305 4.832 4.527 0.000 0.000 0.341 36 F C 0.282 176.123 175.800 0.069 0.000 1.134 36 F CA -0.961 57.078 58.000 0.065 0.000 0.968 36 F CB 1.551 40.617 39.000 0.110 0.000 1.205 36 F HN 0.356 nan 8.300 nan 0.000 0.436 37 N N 4.261 123.064 118.700 0.172 0.000 2.405 37 N HA 0.115 4.855 4.740 -0.000 0.000 0.260 37 N C 0.758 176.361 175.510 0.156 0.000 1.152 37 N CA 0.189 53.319 53.050 0.133 0.000 0.948 37 N CB 0.823 39.360 38.487 0.084 0.000 1.111 37 N HN 0.762 nan 8.380 nan 0.000 0.485 38 L N 2.823 124.138 121.223 0.153 0.000 2.362 38 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 38 L C 1.983 178.946 176.870 0.155 0.000 1.134 38 L CA 0.750 55.682 54.840 0.154 0.000 0.807 38 L CB -0.144 41.986 42.059 0.118 0.000 0.927 38 L HN 0.576 nan 8.230 nan 0.000 0.447 39 Q N -0.182 119.688 119.800 0.116 0.000 2.369 39 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 39 Q C 1.254 177.318 176.000 0.106 0.000 0.963 39 Q CA 0.832 56.700 55.803 0.107 0.000 0.894 39 Q CB 0.103 28.888 28.738 0.078 0.000 0.965 39 Q HN 0.501 nan 8.270 nan 0.000 0.475 40 D N -0.272 120.192 120.400 0.107 0.000 2.269 40 D HA 0.049 4.689 4.640 -0.000 0.000 0.208 40 D C 0.756 177.122 176.300 0.111 0.000 0.963 40 D CA 1.023 55.082 54.000 0.098 0.000 0.864 40 D CB 0.476 41.333 40.800 0.094 0.000 0.936 40 D HN 0.282 nan 8.370 nan 0.000 0.505 41 G N -0.074 108.808 108.800 0.136 0.000 2.321 41 G HA2 0.063 4.023 3.960 -0.000 0.000 0.339 41 G HA3 0.063 4.023 3.960 -0.000 0.000 0.339 41 G C -1.563 173.431 174.900 0.156 0.000 1.518 41 G CA -1.138 44.050 45.100 0.147 0.000 0.994 41 G HN 0.022 nan 8.290 nan 0.000 0.668 42 F N 3.613 123.573 119.950 0.018 0.000 2.506 42 F HA 0.522 5.048 4.527 -0.000 0.000 0.371 42 F C -1.263 174.487 175.800 -0.083 0.000 1.078 42 F CA -1.913 56.061 58.000 -0.044 0.000 1.195 42 F CB 1.321 40.234 39.000 -0.145 0.000 1.099 42 F HN 0.195 nan 8.300 nan 0.000 0.548 43 P HA 0.047 nan 4.420 nan 0.000 0.237 43 P C -0.893 176.066 177.300 -0.568 0.000 1.788 43 P CA -0.021 62.764 63.100 -0.525 0.000 1.061 43 P CB 0.274 31.561 31.700 -0.688 0.000 1.967 44 L N 3.950 125.010 121.223 -0.272 0.000 2.262 44 L HA 0.222 4.562 4.340 -0.000 0.000 0.288 44 L C 0.018 176.827 176.870 -0.102 0.000 1.035 44 L CA -0.731 53.986 54.840 -0.205 0.000 0.820 44 L CB 1.395 43.321 42.059 -0.221 0.000 1.204 44 L HN -0.096 nan 8.230 nan 0.000 0.424 45 V N 4.398 124.199 119.914 -0.189 0.000 2.790 45 V HA -0.069 4.051 4.120 -0.000 0.000 0.304 45 V C 1.533 177.682 176.094 0.092 0.000 1.142 45 V CA 1.428 63.648 62.300 -0.133 0.000 1.282 45 V CB 0.634 32.253 31.823 -0.339 0.000 0.877 45 V HN 1.011 nan 8.190 nan 0.000 0.504 46 T N -1.198 113.423 114.554 0.111 0.000 2.985 46 T HA -0.027 4.323 4.350 -0.000 0.000 0.254 46 T C 1.251 176.039 174.700 0.147 0.000 1.021 46 T CA 0.456 62.630 62.100 0.123 0.000 0.957 46 T CB -0.025 68.901 68.868 0.096 0.000 1.047 46 T HN 0.774 nan 8.240 nan 0.000 0.511 47 T N 0.676 115.306 114.554 0.127 0.000 3.194 47 T HA 0.257 4.607 4.350 -0.000 0.000 0.251 47 T C 0.311 175.060 174.700 0.082 0.000 1.132 47 T CA -0.372 61.793 62.100 0.110 0.000 1.028 47 T CB -0.656 68.232 68.868 0.033 0.000 0.976 47 T HN 0.797 nan 8.240 nan 0.000 0.535 48 K N -0.068 120.374 120.400 0.069 0.000 2.557 48 K HA 0.439 4.759 4.320 -0.000 0.000 0.261 48 K C -1.096 175.508 176.600 0.006 0.000 0.932 48 K CA -1.173 55.142 56.287 0.046 0.000 0.829 48 K CB 1.624 34.142 32.500 0.030 0.000 1.358 48 K HN -0.028 nan 8.250 nan 0.000 0.430 49 R N 2.030 122.515 120.500 -0.025 0.000 2.449 49 R HA 0.165 4.505 4.340 -0.000 0.000 0.296 49 R C -1.148 175.084 176.300 -0.113 0.000 1.047 49 R CA -0.075 55.978 56.100 -0.079 0.000 1.018 49 R CB 0.183 30.400 30.300 -0.138 0.000 0.962 49 R HN 0.700 nan 8.270 nan 0.000 0.428 50 C N 4.591 123.876 119.300 -0.026 0.000 2.417 50 C HA 0.412 4.872 4.460 -0.000 0.000 0.324 50 C C -0.565 174.255 174.990 -0.284 0.000 1.240 50 C CA -0.835 58.094 59.018 -0.149 0.000 1.632 50 C CB 1.038 28.701 27.740 -0.127 0.000 2.241 50 C HN 0.761 nan 8.230 nan 0.000 0.499 51 H N 3.042 122.101 119.070 -0.018 0.000 2.594 51 H HA 0.163 4.719 4.556 0.000 0.000 0.304 51 H C 0.594 175.827 175.328 -0.158 0.000 1.068 51 H CA -0.235 55.788 56.048 -0.043 0.000 1.308 51 H CB 1.350 31.120 29.762 0.014 0.000 1.409 51 H HN 0.573 nan 8.280 nan 0.000 0.460 52 L N 3.990 125.139 121.223 -0.123 0.000 2.291 52 L HA -0.051 4.289 4.340 -0.000 0.000 0.214 52 L C 2.586 179.357 176.870 -0.165 0.000 1.120 52 L CA 1.119 55.805 54.840 -0.257 0.000 0.799 52 L CB -0.480 41.369 42.059 -0.350 0.000 0.925 52 L HN 0.514 nan 8.230 nan 0.000 0.446 53 R N -0.899 119.613 120.500 0.021 0.000 2.143 53 R HA -0.250 4.090 4.340 -0.000 0.000 0.239 53 R C 2.228 178.635 176.300 0.178 0.000 1.126 53 R CA 2.380 58.600 56.100 0.200 0.000 0.927 53 R CB -0.507 29.913 30.300 0.200 0.000 0.860 53 R HN 0.383 nan 8.270 nan 0.000 0.433 54 S N 0.182 115.962 115.700 0.133 0.000 2.399 54 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 54 S C 1.878 176.549 174.600 0.118 0.000 1.022 54 S CA 1.239 59.559 58.200 0.200 0.000 0.983 54 S CB -0.157 63.231 63.200 0.312 0.000 0.803 54 S HN 0.310 nan 8.310 nan 0.000 0.480 55 I N 1.106 121.517 120.570 -0.266 0.000 2.252 55 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 55 I C 1.980 177.959 176.117 -0.229 0.000 1.102 55 I CA 1.145 62.142 61.300 -0.505 0.000 1.385 55 I CB -0.423 37.087 38.000 -0.818 0.000 1.064 55 I HN 0.254 nan 8.210 nan 0.000 0.414 56 I N 0.077 120.493 120.570 -0.257 0.000 2.127 56 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 56 I C 2.692 178.777 176.117 -0.052 0.000 1.075 56 I CA 1.410 62.530 61.300 -0.300 0.000 1.334 56 I CB -0.765 36.951 38.000 -0.473 0.000 1.040 56 I HN 0.289 nan 8.210 nan 0.000 0.405 57 H N 0.432 119.599 119.070 0.162 0.000 2.319 57 H HA -0.205 4.351 4.556 0.000 0.000 0.299 57 H C 2.151 177.596 175.328 0.195 0.000 1.092 57 H CA 1.733 57.917 56.048 0.227 0.000 1.302 57 H CB -0.310 29.467 29.762 0.024 0.000 1.373 57 H HN 0.448 nan 8.280 nan 0.000 0.497 58 E N 0.418 120.719 120.200 0.168 0.000 2.085 58 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 58 E C 2.258 178.765 176.600 -0.155 0.000 0.994 58 E CA 0.804 57.190 56.400 -0.024 0.000 0.801 58 E CB -0.033 29.683 29.700 0.026 0.000 0.743 58 E HN 0.166 nan 8.360 nan 0.000 0.453 59 L N 0.912 122.107 121.223 -0.046 0.000 2.093 59 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 59 L C 2.174 179.160 176.870 0.193 0.000 1.085 59 L CA 1.325 56.208 54.840 0.071 0.000 0.755 59 L CB -0.315 41.761 42.059 0.027 0.000 0.904 59 L HN 0.184 nan 8.230 nan 0.000 0.435 60 L N -1.968 119.373 121.223 0.197 0.000 2.079 60 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 60 L C 2.394 179.408 176.870 0.239 0.000 1.081 60 L CA 1.722 56.715 54.840 0.253 0.000 0.752 60 L CB -0.821 41.413 42.059 0.292 0.000 0.896 60 L HN 0.532 nan 8.230 nan 0.000 0.433 61 W N 0.707 122.011 121.300 0.007 0.000 2.379 61 W HA -0.212 4.447 4.660 -0.001 0.000 0.307 61 W C 2.308 178.832 176.519 0.009 0.000 1.200 61 W CA 1.180 58.486 57.345 -0.065 0.000 1.297 61 W CB -0.377 29.084 29.460 0.002 0.000 1.140 61 W HN -0.041 nan 8.180 nan 0.000 0.507 62 F N 0.756 120.718 119.950 0.020 0.000 2.065 62 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 62 F C 2.352 178.116 175.800 -0.062 0.000 1.112 62 F CA 1.627 59.430 58.000 -0.328 0.000 1.212 62 F CB -1.598 37.075 39.000 -0.545 0.000 0.975 62 F HN -0.139 nan 8.300 nan 0.000 0.476 63 L N -0.587 120.886 121.223 0.417 0.000 2.187 63 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 63 L C 2.303 179.374 176.870 0.335 0.000 1.100 63 L CA 0.918 56.071 54.840 0.522 0.000 0.765 63 L CB -0.581 41.805 42.059 0.545 0.000 0.904 63 L HN 0.179 nan 8.230 nan 0.000 0.437 64 Q N -0.285 119.600 119.800 0.141 0.000 2.389 64 Q HA 0.031 4.371 4.340 -0.000 0.000 0.204 64 Q C 1.672 177.619 176.000 -0.089 0.000 0.944 64 Q CA 0.952 56.756 55.803 0.002 0.000 0.908 64 Q CB 0.337 29.048 28.738 -0.045 0.000 1.002 64 Q HN 0.586 nan 8.270 nan 0.000 0.493 65 G N 1.469 110.206 108.800 -0.106 0.000 2.141 65 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.231 65 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.231 65 G C -0.172 174.559 174.900 -0.281 0.000 0.984 65 G CA 0.217 45.226 45.100 -0.152 0.000 0.660 65 G HN 0.342 nan 8.290 nan 0.000 0.525 66 D N 0.618 120.765 120.400 -0.422 0.000 2.345 66 D HA 0.547 5.187 4.640 -0.000 0.000 0.247 66 D C 1.540 177.353 176.300 -0.812 0.000 1.108 66 D CA 0.895 54.600 54.000 -0.491 0.000 0.894 66 D CB 1.007 41.543 40.800 -0.439 0.000 1.203 66 D HN 0.401 nan 8.370 nan 0.000 0.430 67 T N -0.204 114.108 114.554 -0.402 0.000 3.332 67 T HA 0.167 4.517 4.350 -0.000 0.000 0.304 67 T C 0.258 175.006 174.700 0.080 0.000 0.971 67 T CA -0.751 61.166 62.100 -0.305 0.000 0.954 67 T CB -0.166 68.555 68.868 -0.245 0.000 1.175 67 T HN 0.259 nan 8.240 nan 0.000 0.519 68 N N 1.835 120.678 118.700 0.238 0.000 2.399 68 N HA 0.328 5.068 4.740 -0.000 0.000 0.295 68 N C 1.196 176.960 175.510 0.424 0.000 1.048 68 N CA -0.651 52.564 53.050 0.275 0.000 0.886 68 N CB 1.876 40.461 38.487 0.162 0.000 1.185 68 N HN 0.421 nan 8.380 nan 0.000 0.487 69 I N 0.990 121.710 120.570 0.251 0.000 3.001 69 I HA 0.006 4.176 4.170 -0.000 0.000 0.268 69 I C 1.758 177.919 176.117 0.073 0.000 1.267 69 I CA 0.512 61.872 61.300 0.100 0.000 1.472 69 I CB -0.197 37.858 38.000 0.091 0.000 1.089 69 I HN 0.393 nan 8.210 nan 0.000 0.468 70 A N 2.163 125.059 122.820 0.127 0.000 1.881 70 A HA -0.336 3.984 4.320 -0.000 0.000 0.219 70 A C 2.351 179.988 177.584 0.089 0.000 1.215 70 A CA 2.423 54.524 52.037 0.107 0.000 0.648 70 A CB -1.454 17.614 19.000 0.113 0.000 0.832 70 A HN 0.716 nan 8.150 nan 0.000 0.455 71 Y N 0.558 120.877 120.300 0.031 0.000 2.165 71 Y HA -0.195 4.354 4.550 -0.001 0.000 0.286 71 Y C 1.964 177.758 175.900 -0.176 0.000 1.155 71 Y CA 1.974 60.060 58.100 -0.023 0.000 1.164 71 Y CB -0.351 38.170 38.460 0.103 0.000 0.978 71 Y HN 0.237 nan 8.280 nan 0.000 0.513 72 L N -0.746 120.219 121.223 -0.429 0.000 2.017 72 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 72 L C 2.712 179.351 176.870 -0.385 0.000 1.073 72 L CA 1.834 56.334 54.840 -0.565 0.000 0.745 72 L CB -0.992 40.732 42.059 -0.559 0.000 0.894 72 L HN 0.380 nan 8.230 nan 0.000 0.432 73 H N 0.690 119.596 119.070 -0.274 0.000 2.389 73 H HA -0.150 4.407 4.556 0.001 0.000 0.299 73 H C 2.018 177.216 175.328 -0.217 0.000 1.081 73 H CA 1.664 57.596 56.048 -0.194 0.000 1.345 73 H CB 0.331 30.029 29.762 -0.106 0.000 1.393 73 H HN 0.438 nan 8.280 nan 0.000 0.520 74 E N 0.106 120.194 120.200 -0.188 0.000 2.160 74 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 74 E C 1.219 177.604 176.600 -0.360 0.000 0.991 74 E CA 0.694 56.961 56.400 -0.223 0.000 0.810 74 E CB 0.062 29.662 29.700 -0.166 0.000 0.742 74 E HN 0.450 nan 8.360 nan 0.000 0.466 75 N N 1.004 119.379 118.700 -0.541 0.000 2.276 75 N HA 0.038 4.778 4.740 -0.000 0.000 0.212 75 N C -0.563 174.638 175.510 -0.515 0.000 1.127 75 N CA 0.036 52.693 53.050 -0.655 0.000 0.834 75 N CB 0.345 38.089 38.487 -1.238 0.000 1.014 75 N HN 0.168 nan 8.380 nan 0.000 0.491 76 N N 0.254 118.693 118.700 -0.435 0.000 2.735 76 N HA -0.144 4.596 4.740 -0.000 0.000 0.248 76 N C -0.921 174.418 175.510 -0.284 0.000 1.083 76 N CA 0.371 53.202 53.050 -0.364 0.000 0.703 76 N CB -1.198 37.123 38.487 -0.276 0.000 1.005 76 N HN -0.006 nan 8.380 nan 0.000 0.550 77 V N 1.392 121.123 119.914 -0.304 0.000 2.311 77 V HA 0.226 4.346 4.120 -0.000 0.000 0.275 77 V C 1.415 177.437 176.094 -0.120 0.000 1.022 77 V CA 0.129 62.321 62.300 -0.179 0.000 0.830 77 V CB 1.319 33.026 31.823 -0.192 0.000 1.012 77 V HN 0.386 nan 8.190 nan 0.000 0.452 78 T N 0.772 115.291 114.554 -0.058 0.000 3.092 78 T HA 0.129 4.479 4.350 -0.000 0.000 0.258 78 T C 1.468 176.179 174.700 0.018 0.000 1.031 78 T CA 0.358 62.464 62.100 0.009 0.000 0.925 78 T CB -0.290 68.573 68.868 -0.009 0.000 1.036 78 T HN 0.602 nan 8.240 nan 0.000 0.544 79 I N -3.105 117.459 120.570 -0.010 0.000 2.454 79 I HA 0.128 4.298 4.170 -0.000 0.000 0.254 79 I C 1.706 177.773 176.117 -0.083 0.000 1.156 79 I CA 0.844 62.088 61.300 -0.093 0.000 1.433 79 I CB -0.526 37.333 38.000 -0.234 0.000 1.082 79 I HN 0.172 nan 8.210 nan 0.000 0.432 80 W N 1.693 123.030 121.300 0.061 0.000 3.290 80 W HA 0.114 4.773 4.660 -0.001 0.000 0.287 80 W C 1.746 178.382 176.519 0.195 0.000 1.288 80 W CA -0.123 57.358 57.345 0.227 0.000 1.725 80 W CB -0.039 29.488 29.460 0.112 0.000 1.103 80 W HN 0.090 nan 8.180 nan 0.000 0.670 81 D N 0.842 121.371 120.400 0.216 0.000 2.116 81 D HA -0.263 4.377 4.640 -0.000 0.000 0.193 81 D C 1.983 178.285 176.300 0.004 0.000 0.998 81 D CA 1.957 56.021 54.000 0.106 0.000 0.836 81 D CB -0.631 40.203 40.800 0.056 0.000 0.951 81 D HN 0.470 nan 8.370 nan 0.000 0.449 82 E N -0.371 119.721 120.200 -0.180 0.000 2.265 82 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 82 E C 1.477 177.777 176.600 -0.500 0.000 0.996 82 E CA 0.759 56.901 56.400 -0.431 0.000 0.832 82 E CB -0.571 28.713 29.700 -0.694 0.000 0.756 82 E HN 0.456 nan 8.360 nan 0.000 0.491 83 W N 1.455 122.830 121.300 0.125 0.000 2.942 83 W HA 0.414 5.074 4.660 -0.001 0.000 0.263 83 W C 0.946 177.572 176.519 0.179 0.000 1.296 83 W CA -0.192 57.256 57.345 0.172 0.000 1.504 83 W CB 0.337 29.970 29.460 0.288 0.000 1.096 83 W HN 0.012 nan 8.180 nan 0.000 0.639 84 A N 2.070 125.079 122.820 0.315 0.000 2.407 84 A HA 0.243 4.563 4.320 -0.000 0.000 0.248 84 A C 0.322 177.984 177.584 0.129 0.000 1.082 84 A CA -0.200 51.974 52.037 0.228 0.000 0.785 84 A CB -0.022 19.086 19.000 0.178 0.000 1.020 84 A HN 0.236 nan 8.150 nan 0.000 0.489 85 D N 0.236 120.703 120.400 0.111 0.000 2.398 85 D HA 0.048 4.688 4.640 -0.000 0.000 0.264 85 D C 1.055 177.378 176.300 0.038 0.000 1.263 85 D CA 0.230 54.271 54.000 0.068 0.000 1.037 85 D CB 0.050 40.887 40.800 0.062 0.000 1.101 85 D HN 0.687 nan 8.370 nan 0.000 0.551 86 E N -1.026 119.187 120.200 0.021 0.000 2.338 86 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 86 E C 0.424 177.025 176.600 0.003 0.000 1.007 86 E CA 0.645 57.048 56.400 0.004 0.000 0.849 86 E CB -0.371 29.330 29.700 0.001 0.000 0.774 86 E HN 0.268 nan 8.360 nan 0.000 0.506 87 N N 0.328 119.037 118.700 0.015 0.000 2.236 87 N HA 0.087 4.827 4.740 -0.000 0.000 0.196 87 N C 0.742 176.268 175.510 0.027 0.000 1.114 87 N CA 0.781 53.840 53.050 0.016 0.000 0.859 87 N CB 1.295 39.794 38.487 0.020 0.000 0.982 87 N HN 0.406 nan 8.380 nan 0.000 0.493 88 G N 0.895 109.715 108.800 0.035 0.000 2.136 88 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 88 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 88 G C -0.583 174.379 174.900 0.103 0.000 0.989 88 G CA -0.131 45.004 45.100 0.058 0.000 0.682 88 G HN 0.238 nan 8.290 nan 0.000 0.522 89 D N -0.511 119.944 120.400 0.092 0.000 2.175 89 D HA 0.551 5.191 4.640 -0.000 0.000 0.248 89 D C 1.403 177.778 176.300 0.126 0.000 1.047 89 D CA -0.377 53.679 54.000 0.093 0.000 0.883 89 D CB 1.538 42.370 40.800 0.054 0.000 1.180 89 D HN 0.112 nan 8.370 nan 0.000 0.438 90 L N 0.945 122.239 121.223 0.118 0.000 2.731 90 L HA 0.264 4.604 4.340 -0.000 0.000 0.240 90 L C 1.196 178.104 176.870 0.064 0.000 1.120 90 L CA 0.106 55.034 54.840 0.147 0.000 0.913 90 L CB 0.183 42.326 42.059 0.140 0.000 1.213 90 L HN 0.654 nan 8.230 nan 0.000 0.515 91 G N 1.313 110.121 108.800 0.013 0.000 2.728 91 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.294 91 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.294 91 G C -2.629 172.217 174.900 -0.089 0.000 1.342 91 G CA -0.518 44.562 45.100 -0.033 0.000 0.866 91 G HN -0.034 nan 8.290 nan 0.000 0.534 92 P HA 0.363 nan 4.420 nan 0.000 0.220 92 P C 0.882 178.058 177.300 -0.206 0.000 1.806 92 P CA 0.371 63.376 63.100 -0.158 0.000 0.976 92 P CB -0.196 31.413 31.700 -0.151 0.000 1.952 93 V N -1.547 118.231 119.914 -0.226 0.000 3.546 93 V HA 0.050 4.170 4.120 -0.000 0.000 0.296 93 V C 1.525 177.416 176.094 -0.337 0.000 1.082 93 V CA -0.281 61.837 62.300 -0.304 0.000 1.086 93 V CB -0.883 30.791 31.823 -0.248 0.000 1.174 93 V HN 0.129 nan 8.190 nan 0.000 0.464 94 Y N 1.982 122.086 120.300 -0.327 0.000 1.971 94 Y HA -0.384 4.166 4.550 -0.000 0.000 0.181 94 Y C 2.671 178.103 175.900 -0.779 0.000 1.167 94 Y CA 3.170 60.898 58.100 -0.620 0.000 0.869 94 Y CB -1.876 35.911 38.460 -1.121 0.000 0.693 94 Y HN 0.818 nan 8.280 nan 0.000 0.587 95 G N -1.154 107.298 108.800 -0.581 0.000 2.469 95 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.219 95 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.219 95 G C 1.586 176.374 174.900 -0.187 0.000 1.150 95 G CA 1.533 46.368 45.100 -0.442 0.000 0.763 95 G HN 0.402 nan 8.290 nan 0.000 0.561 96 K N 0.102 120.384 120.400 -0.196 0.000 2.057 96 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 96 K C 2.584 179.203 176.600 0.032 0.000 1.049 96 K CA 1.399 57.630 56.287 -0.094 0.000 0.931 96 K CB -0.257 32.165 32.500 -0.129 0.000 0.714 96 K HN 0.195 nan 8.250 nan 0.000 0.440 97 Q N -0.556 119.276 119.800 0.052 0.000 2.084 97 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 97 Q C 2.007 178.283 176.000 0.459 0.000 0.978 97 Q CA 1.419 57.359 55.803 0.227 0.000 0.844 97 Q CB -0.549 28.324 28.738 0.225 0.000 0.898 97 Q HN 0.432 nan 8.270 nan 0.000 0.426 98 W N 1.216 122.618 121.300 0.171 0.000 2.335 98 W HA -0.115 4.545 4.660 0.001 0.000 0.311 98 W C 2.119 178.735 176.519 0.161 0.000 1.213 98 W CA 0.871 58.330 57.345 0.191 0.000 1.274 98 W CB -0.341 29.248 29.460 0.215 0.000 1.148 98 W HN 0.137 nan 8.180 nan 0.000 0.498 99 R N -1.044 119.664 120.500 0.346 0.000 2.237 99 R HA 0.309 4.649 4.340 -0.000 0.000 0.195 99 R C 0.424 176.809 176.300 0.142 0.000 0.956 99 R CA 0.942 57.151 56.100 0.183 0.000 1.029 99 R CB -0.370 29.961 30.300 0.051 0.000 0.972 99 R HN 0.018 nan 8.270 nan 0.000 0.493 100 A N 0.307 123.237 122.820 0.184 0.000 3.474 100 A HA 0.115 4.435 4.320 -0.000 0.000 0.251 100 A C -1.184 176.602 177.584 0.337 0.000 1.062 100 A CA -0.686 51.486 52.037 0.226 0.000 0.945 100 A CB -0.186 18.855 19.000 0.069 0.000 1.296 100 A HN 0.306 nan 8.150 nan 0.000 0.592 101 W N 3.737 125.114 121.300 0.130 0.000 2.489 101 W HA 0.282 4.942 4.660 0.002 0.000 0.327 101 W C -2.929 173.593 176.519 0.005 0.000 1.436 101 W CA -1.551 55.838 57.345 0.074 0.000 1.315 101 W CB 0.680 30.169 29.460 0.049 0.000 1.373 101 W HN 0.325 nan 8.180 nan 0.000 0.557 102 P HA 0.055 nan 4.420 nan 0.000 0.282 102 P C 0.149 177.393 177.300 -0.093 0.000 1.274 102 P CA 0.214 63.135 63.100 -0.299 0.000 0.770 102 P CB 0.942 32.491 31.700 -0.253 0.000 0.867 103 T N 1.575 116.086 114.554 -0.072 0.000 2.847 103 T HA 0.371 4.721 4.350 -0.000 0.000 0.279 103 T C -1.548 173.140 174.700 -0.018 0.000 0.984 103 T CA -1.708 60.423 62.100 0.053 0.000 0.988 103 T CB 0.063 68.957 68.868 0.043 0.000 1.040 103 T HN 0.089 nan 8.240 nan 0.000 0.528 104 P HA 0.068 nan 4.420 nan 0.000 0.217 104 P C 0.545 177.841 177.300 -0.008 0.000 1.151 104 P CA 0.768 63.870 63.100 0.004 0.000 0.828 104 P CB -0.013 31.701 31.700 0.023 0.000 0.788 105 D N -1.580 118.817 120.400 -0.005 0.000 2.324 105 D HA 0.190 4.830 4.640 -0.000 0.000 0.235 105 D C 1.503 177.795 176.300 -0.012 0.000 1.095 105 D CA 0.885 54.882 54.000 -0.005 0.000 0.871 105 D CB -0.470 40.332 40.800 0.002 0.000 0.906 105 D HN 0.195 nan 8.370 nan 0.000 0.522 106 G N 0.258 109.035 108.800 -0.038 0.000 2.176 106 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 106 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 106 G C 0.634 175.511 174.900 -0.039 0.000 0.986 106 G CA -0.430 44.650 45.100 -0.033 0.000 0.643 106 G HN 0.199 nan 8.290 nan 0.000 0.522 107 R N -0.025 120.438 120.500 -0.061 0.000 2.580 107 R HA 0.635 4.975 4.340 -0.000 0.000 0.267 107 R C -0.495 175.687 176.300 -0.198 0.000 1.125 107 R CA -0.198 55.893 56.100 -0.015 0.000 1.188 107 R CB 0.322 30.631 30.300 0.016 0.000 1.155 107 R HN 0.474 nan 8.270 nan 0.000 0.586 108 H N -0.653 118.459 119.070 0.070 0.000 2.679 108 H HA 0.441 4.997 4.556 -0.000 0.000 0.360 108 H C -0.589 174.798 175.328 0.099 0.000 1.105 108 H CA -0.445 55.661 56.048 0.097 0.000 1.196 108 H CB 1.625 31.425 29.762 0.065 0.000 1.636 108 H HN 0.298 nan 8.280 nan 0.000 0.531 109 I N 1.887 122.598 120.570 0.234 0.000 2.354 109 I HA 0.110 4.280 4.170 -0.000 0.000 0.292 109 I C -0.337 175.879 176.117 0.165 0.000 0.989 109 I CA -0.544 60.843 61.300 0.145 0.000 1.188 109 I CB 1.209 39.234 38.000 0.042 0.000 1.342 109 I HN 0.573 nan 8.210 nan 0.000 0.457 110 D N 6.206 126.676 120.400 0.116 0.000 2.456 110 D HA 0.130 4.770 4.640 -0.000 0.000 0.219 110 D C 0.810 177.176 176.300 0.109 0.000 1.126 110 D CA -0.080 53.994 54.000 0.124 0.000 0.890 110 D CB 0.905 41.761 40.800 0.093 0.000 1.025 110 D HN 0.485 nan 8.370 nan 0.000 0.511 111 Q N 2.663 122.527 119.800 0.106 0.000 2.224 111 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 111 Q C 1.543 177.560 176.000 0.029 0.000 0.970 111 Q CA 0.718 56.533 55.803 0.019 0.000 0.865 111 Q CB 0.479 29.190 28.738 -0.046 0.000 0.922 111 Q HN 0.591 nan 8.270 nan 0.000 0.445 112 I N 0.430 121.091 120.570 0.151 0.000 2.286 112 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 112 I C 2.109 178.325 176.117 0.165 0.000 1.104 112 I CA 1.345 62.754 61.300 0.182 0.000 1.397 112 I CB -1.386 36.875 38.000 0.436 0.000 1.072 112 I HN 0.144 nan 8.210 nan 0.000 0.417 113 T N 0.916 115.637 114.554 0.278 0.000 2.788 113 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 113 T C 1.925 176.667 174.700 0.069 0.000 1.044 113 T CA 1.954 64.177 62.100 0.205 0.000 1.139 113 T CB -0.291 68.722 68.868 0.240 0.000 0.867 113 T HN 0.350 nan 8.240 nan 0.000 0.454 114 T N 1.756 116.336 114.554 0.043 0.000 2.684 114 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 114 T C 2.111 176.785 174.700 -0.044 0.000 1.036 114 T CA 1.018 63.113 62.100 -0.009 0.000 1.148 114 T CB -0.637 68.213 68.868 -0.030 0.000 0.863 114 T HN 0.135 nan 8.240 nan 0.000 0.436 115 V N 1.339 121.212 119.914 -0.069 0.000 2.407 115 V HA -0.083 4.037 4.120 -0.000 0.000 0.248 115 V C 2.427 178.419 176.094 -0.170 0.000 1.055 115 V CA 1.039 63.263 62.300 -0.126 0.000 1.049 115 V CB -0.508 31.223 31.823 -0.153 0.000 0.662 115 V HN 0.325 nan 8.190 nan 0.000 0.455 116 L N 0.299 121.438 121.223 -0.140 0.000 2.056 116 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 116 L C 2.067 178.881 176.870 -0.094 0.000 1.078 116 L CA 2.008 56.764 54.840 -0.140 0.000 0.749 116 L CB -1.609 40.383 42.059 -0.111 0.000 0.901 116 L HN 0.445 nan 8.230 nan 0.000 0.433 117 N N -1.336 117.329 118.700 -0.058 0.000 2.216 117 N HA -0.181 4.559 4.740 -0.000 0.000 0.183 117 N C 1.642 177.123 175.510 -0.048 0.000 1.017 117 N CA 0.773 53.799 53.050 -0.040 0.000 0.861 117 N CB 0.040 38.516 38.487 -0.019 0.000 0.986 117 N HN 0.481 nan 8.380 nan 0.000 0.428 118 Q N 0.492 120.257 119.800 -0.057 0.000 2.123 118 Q HA -0.006 4.334 4.340 -0.000 0.000 0.199 118 Q C 1.948 177.911 176.000 -0.062 0.000 0.966 118 Q CA 0.766 56.538 55.803 -0.053 0.000 0.845 118 Q CB 0.051 28.760 28.738 -0.048 0.000 0.907 118 Q HN 0.402 nan 8.270 nan 0.000 0.439 119 L N 0.427 121.595 121.223 -0.090 0.000 2.093 119 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 119 L C 2.063 178.891 176.870 -0.070 0.000 1.085 119 L CA 1.246 56.030 54.840 -0.093 0.000 0.755 119 L CB -0.208 41.764 42.059 -0.146 0.000 0.904 119 L HN 0.100 nan 8.230 nan 0.000 0.435 120 K N -0.457 119.905 120.400 -0.064 0.000 2.167 120 K HA -0.004 4.316 4.320 -0.000 0.000 0.203 120 K C 1.516 178.093 176.600 -0.039 0.000 1.052 120 K CA 0.864 57.123 56.287 -0.048 0.000 0.956 120 K CB 0.060 32.534 32.500 -0.042 0.000 0.735 120 K HN 0.246 nan 8.250 nan 0.000 0.451 121 N N 0.112 118.789 118.700 -0.037 0.000 2.348 121 N HA -0.043 4.697 4.740 -0.000 0.000 0.183 121 N C -0.393 175.099 175.510 -0.031 0.000 1.094 121 N CA 0.651 53.683 53.050 -0.030 0.000 0.885 121 N CB 0.790 39.262 38.487 -0.025 0.000 1.065 121 N HN 0.028 nan 8.380 nan 0.000 0.472 122 D N 0.150 120.528 120.400 -0.036 0.000 2.968 122 D HA 0.178 4.818 4.640 -0.000 0.000 0.301 122 D C -1.983 174.292 176.300 -0.042 0.000 1.226 122 D CA -1.427 52.552 54.000 -0.035 0.000 0.746 122 D CB 0.960 41.742 40.800 -0.029 0.000 1.278 122 D HN -0.059 nan 8.370 nan 0.000 0.544 123 P HA -0.065 nan 4.420 nan 0.000 0.222 123 P C 0.466 177.713 177.300 -0.089 0.000 1.147 123 P CA 0.775 63.836 63.100 -0.065 0.000 0.790 123 P CB 0.531 32.189 31.700 -0.070 0.000 0.780 124 D N -0.452 119.899 120.400 -0.082 0.000 2.340 124 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 124 D C 0.808 177.079 176.300 -0.048 0.000 1.039 124 D CA 0.320 54.262 54.000 -0.095 0.000 0.866 124 D CB -0.159 40.595 40.800 -0.078 0.000 0.913 124 D HN 0.123 nan 8.370 nan 0.000 0.523 125 S N 0.617 116.300 115.700 -0.028 0.000 2.558 125 S HA -0.057 4.413 4.470 -0.000 0.000 0.291 125 S C 1.138 175.752 174.600 0.025 0.000 1.306 125 S CA -0.049 58.148 58.200 -0.005 0.000 1.056 125 S CB 0.543 63.738 63.200 -0.008 0.000 0.836 125 S HN 0.144 nan 8.310 nan 0.000 0.504 126 R N 2.619 123.140 120.500 0.034 0.000 2.426 126 R HA 0.151 4.491 4.340 -0.000 0.000 0.263 126 R C 0.420 176.750 176.300 0.051 0.000 0.961 126 R CA 0.001 56.139 56.100 0.064 0.000 1.086 126 R CB -0.076 30.259 30.300 0.058 0.000 1.186 126 R HN 0.661 nan 8.270 nan 0.000 0.537 127 R N 0.375 120.892 120.500 0.028 0.000 2.718 127 R HA 0.323 4.663 4.340 -0.000 0.000 0.307 127 R C -0.606 175.683 176.300 -0.019 0.000 1.244 127 R CA -0.325 55.776 56.100 0.003 0.000 1.348 127 R CB -0.019 30.271 30.300 -0.017 0.000 1.304 127 R HN 0.034 nan 8.270 nan 0.000 0.663 128 I N 2.479 123.062 120.570 0.021 0.000 2.257 128 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 128 I C -0.319 175.816 176.117 0.029 0.000 1.137 128 I CA -0.266 61.057 61.300 0.038 0.000 1.255 128 I CB 0.262 38.331 38.000 0.115 0.000 1.485 128 I HN 0.322 nan 8.210 nan 0.000 0.534 129 I N 4.613 125.101 120.570 -0.138 0.000 2.785 129 I HA 0.510 4.680 4.170 -0.000 0.000 0.302 129 I C -0.707 175.098 176.117 -0.520 0.000 1.069 129 I CA -0.985 60.080 61.300 -0.391 0.000 1.045 129 I CB 2.931 40.640 38.000 -0.485 0.000 1.236 129 I HN -0.048 nan 8.210 nan 0.000 0.429 130 V N 3.127 122.523 119.914 -0.864 0.000 2.525 130 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 130 V C -0.506 175.117 176.094 -0.785 0.000 1.034 130 V CA -0.486 61.286 62.300 -0.880 0.000 0.863 130 V CB 1.756 32.713 31.823 -1.443 0.000 0.999 130 V HN 0.728 nan 8.190 nan 0.000 0.423 131 S N 3.060 118.563 115.700 -0.328 0.000 2.502 131 S HA 0.722 5.192 4.470 -0.000 0.000 0.304 131 S C 0.619 175.496 174.600 0.461 0.000 1.097 131 S CA 0.220 58.467 58.200 0.079 0.000 1.045 131 S CB 1.822 65.133 63.200 0.185 0.000 1.019 131 S HN 1.022 nan 8.310 nan 0.000 0.481 132 A N 4.622 127.798 122.820 0.593 0.000 2.345 132 A HA 0.241 4.561 4.320 -0.000 0.000 0.225 132 A C 0.489 178.324 177.584 0.419 0.000 1.243 132 A CA -0.459 51.902 52.037 0.540 0.000 0.875 132 A CB -0.065 19.244 19.000 0.515 0.000 0.929 132 A HN 0.871 nan 8.150 nan 0.000 0.502 133 W N 2.121 123.655 121.300 0.389 0.000 1.611 133 W HA 0.214 4.875 4.660 0.001 0.000 0.395 133 W C -0.431 176.261 176.519 0.289 0.000 0.698 133 W CA -0.691 56.819 57.345 0.274 0.000 1.845 133 W CB -0.007 29.608 29.460 0.260 0.000 1.818 133 W HN 0.258 nan 8.180 nan 0.000 0.270 134 N N 2.506 121.103 118.700 -0.172 0.000 2.555 134 N HA 0.007 4.747 4.740 -0.000 0.000 0.244 134 N C 0.955 176.195 175.510 -0.450 0.000 1.114 134 N CA 0.139 52.879 53.050 -0.517 0.000 0.963 134 N CB 0.891 38.730 38.487 -1.080 0.000 1.276 134 N HN 0.072 nan 8.380 nan 0.000 0.510 135 V N 2.997 122.779 119.914 -0.220 0.000 2.324 135 V HA -0.211 3.908 4.120 -0.000 0.000 0.250 135 V C 2.275 178.257 176.094 -0.186 0.000 1.060 135 V CA 2.310 64.500 62.300 -0.184 0.000 1.042 135 V CB -0.884 30.974 31.823 0.059 0.000 0.650 135 V HN 0.721 nan 8.190 nan 0.000 0.450 136 G N -1.219 107.477 108.800 -0.172 0.000 2.509 136 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.218 136 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.218 136 G C 1.291 176.067 174.900 -0.207 0.000 1.124 136 G CA 0.642 45.647 45.100 -0.158 0.000 0.776 136 G HN 0.605 nan 8.290 nan 0.000 0.547 137 E N -0.729 119.297 120.200 -0.290 0.000 2.601 137 E HA 0.219 4.569 4.350 -0.000 0.000 0.219 137 E C 2.066 178.500 176.600 -0.276 0.000 0.964 137 E CA -0.347 55.890 56.400 -0.271 0.000 1.050 137 E CB 0.331 29.838 29.700 -0.322 0.000 1.068 137 E HN 0.302 nan 8.360 nan 0.000 0.496 138 L N 1.383 122.403 121.223 -0.339 0.000 2.051 138 L HA -0.233 4.107 4.340 -0.000 0.000 0.214 138 L C 1.564 178.301 176.870 -0.221 0.000 1.076 138 L CA 1.321 55.941 54.840 -0.367 0.000 0.758 138 L CB -0.282 41.502 42.059 -0.460 0.000 0.890 138 L HN 0.065 nan 8.230 nan 0.000 0.433 139 D N -0.336 119.969 120.400 -0.157 0.000 2.349 139 D HA -0.053 4.587 4.640 -0.000 0.000 0.224 139 D C 1.762 178.017 176.300 -0.074 0.000 1.029 139 D CA 0.636 54.581 54.000 -0.091 0.000 0.879 139 D CB 0.200 40.962 40.800 -0.062 0.000 0.906 139 D HN 0.386 nan 8.370 nan 0.000 0.528 140 K N -0.444 119.898 120.400 -0.098 0.000 2.356 140 K HA 0.173 4.493 4.320 -0.000 0.000 0.195 140 K C 0.982 177.544 176.600 -0.063 0.000 1.037 140 K CA 0.078 56.321 56.287 -0.073 0.000 1.014 140 K CB 0.505 32.952 32.500 -0.088 0.000 0.815 140 K HN 0.067 nan 8.250 nan 0.000 0.507 141 M N 0.275 119.820 119.600 -0.092 0.000 2.241 141 M HA 0.111 4.591 4.480 -0.000 0.000 0.335 141 M C 1.284 177.584 176.300 0.001 0.000 1.122 141 M CA -0.162 55.094 55.300 -0.074 0.000 1.164 141 M CB 1.051 33.565 32.600 -0.145 0.000 1.459 141 M HN 0.078 nan 8.290 nan 0.000 0.461 142 A N 3.115 125.978 122.820 0.072 0.000 2.014 142 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 142 A C 0.714 178.371 177.584 0.121 0.000 1.163 142 A CA 1.089 53.231 52.037 0.174 0.000 0.652 142 A CB 0.033 19.229 19.000 0.327 0.000 0.808 142 A HN 0.701 nan 8.150 nan 0.000 0.449 143 L N -1.488 119.736 121.223 0.002 0.000 2.482 143 L HA 0.555 4.895 4.340 -0.000 0.000 0.263 143 L C -0.114 176.689 176.870 -0.112 0.000 0.957 143 L CA -0.927 53.835 54.840 -0.130 0.000 0.836 143 L CB 2.025 43.874 42.059 -0.349 0.000 1.324 143 L HN 0.161 nan 8.230 nan 0.000 0.406 144 A N 3.757 126.521 122.820 -0.092 0.000 2.425 144 A HA 0.584 4.904 4.320 -0.000 0.000 0.242 144 A C -2.344 175.207 177.584 -0.054 0.000 1.077 144 A CA -0.879 51.080 52.037 -0.129 0.000 0.781 144 A CB -0.497 18.479 19.000 -0.040 0.000 1.020 144 A HN 0.392 nan 8.150 nan 0.000 0.494 145 P HA 0.155 nan 4.420 nan 0.000 0.266 145 P C 0.162 177.652 177.300 0.317 0.000 1.195 145 P CA -0.212 62.832 63.100 -0.093 0.000 0.768 145 P CB 0.482 32.124 31.700 -0.098 0.000 0.838 146 C N 0.438 119.972 119.300 0.390 0.000 2.535 146 C HA 0.047 4.507 4.460 -0.000 0.000 0.310 146 C C 1.041 176.320 174.990 0.480 0.000 1.344 146 C CA 0.196 59.460 59.018 0.410 0.000 1.831 146 C CB -1.594 26.372 27.740 0.377 0.000 2.284 146 C HN 0.687 nan 8.230 nan 0.000 0.523 147 H N -0.455 118.996 119.070 0.635 0.000 2.821 147 H HA 0.652 5.208 4.556 0.000 0.000 0.262 147 H C 0.697 176.459 175.328 0.722 0.000 1.402 147 H CA 0.165 56.550 56.048 0.560 0.000 1.293 147 H CB 0.274 30.361 29.762 0.541 0.000 1.533 147 H HN 0.188 nan 8.280 nan 0.000 0.528 148 A N 3.169 126.369 122.820 0.634 0.000 2.030 148 A HA 0.167 4.487 4.320 -0.000 0.000 0.215 148 A C 0.100 178.132 177.584 0.746 0.000 1.164 148 A CA 0.468 52.904 52.037 0.665 0.000 0.697 148 A CB 0.083 19.394 19.000 0.520 0.000 0.827 148 A HN 0.608 nan 8.150 nan 0.000 0.457 149 F N -0.592 119.637 119.950 0.466 0.000 2.688 149 F HA 0.539 5.066 4.527 -0.000 0.000 0.308 149 F C -2.149 173.861 175.800 0.350 0.000 1.117 149 F CA -2.632 55.566 58.000 0.331 0.000 0.976 149 F CB 0.871 39.969 39.000 0.163 0.000 1.291 149 F HN 0.177 nan 8.300 nan 0.000 0.439 150 F N 2.576 122.500 119.950 -0.044 0.000 2.619 150 F HA 0.715 5.242 4.527 -0.000 0.000 0.308 150 F C -1.547 174.073 175.800 -0.301 0.000 1.097 150 F CA -0.880 57.062 58.000 -0.096 0.000 0.953 150 F CB 1.764 40.700 39.000 -0.107 0.000 1.287 150 F HN 0.743 nan 8.300 nan 0.000 0.446 151 Q N 2.248 121.984 119.800 -0.107 0.000 2.356 151 Q HA 0.610 4.950 4.340 -0.000 0.000 0.270 151 Q C -2.110 173.794 176.000 -0.160 0.000 1.058 151 Q CA -0.622 55.108 55.803 -0.122 0.000 0.802 151 Q CB 2.238 30.995 28.738 0.032 0.000 1.303 151 Q HN 0.738 nan 8.270 nan 0.000 0.444 152 F N 1.886 121.898 119.950 0.103 0.000 2.457 152 F HA 0.618 5.144 4.527 -0.000 0.000 0.330 152 F C -0.654 175.268 175.800 0.203 0.000 1.069 152 F CA -0.479 57.614 58.000 0.155 0.000 1.009 152 F CB 1.361 40.427 39.000 0.109 0.000 1.276 152 F HN 0.550 nan 8.300 nan 0.000 0.492 153 Y N -0.021 120.431 120.300 0.253 0.000 2.521 153 Y HA 0.612 5.162 4.550 -0.000 0.000 0.328 153 Y C -2.100 173.874 175.900 0.123 0.000 1.151 153 Y CA -1.101 57.081 58.100 0.137 0.000 1.054 153 Y CB 1.376 39.887 38.460 0.085 0.000 1.338 153 Y HN 0.325 nan 8.280 nan 0.000 0.453 154 V N 4.679 124.430 119.914 -0.271 0.000 2.483 154 V HA 0.955 5.075 4.120 -0.000 0.000 0.297 154 V C -0.707 175.149 176.094 -0.396 0.000 1.027 154 V CA -0.136 62.042 62.300 -0.204 0.000 0.855 154 V CB 1.172 32.917 31.823 -0.130 0.000 0.995 154 V HN 0.971 nan 8.190 nan 0.000 0.424 155 A N 2.834 125.572 122.820 -0.138 0.000 2.488 155 A HA 0.721 5.041 4.320 -0.000 0.000 0.298 155 A C -0.264 177.321 177.584 0.001 0.000 1.044 155 A CA -0.462 51.527 52.037 -0.079 0.000 0.693 155 A CB 1.112 20.151 19.000 0.065 0.000 1.272 155 A HN 0.839 nan 8.150 nan 0.000 0.402 156 D N 1.326 121.721 120.400 -0.008 0.000 2.751 156 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 156 D C 1.101 177.405 176.300 0.007 0.000 1.149 156 D CA 2.677 56.681 54.000 0.006 0.000 0.682 156 D CB -1.275 39.540 40.800 0.025 0.000 1.068 156 D HN 2.195 nan 8.370 nan 0.000 0.429 157 G N -0.425 108.371 108.800 -0.006 0.000 2.153 157 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.252 157 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.252 157 G C 0.188 175.095 174.900 0.011 0.000 0.994 157 G CA 0.919 46.018 45.100 -0.002 0.000 0.698 157 G HN 0.494 nan 8.290 nan 0.000 0.521 158 K N -0.737 119.677 120.400 0.024 0.000 2.259 158 K HA 0.673 4.993 4.320 -0.000 0.000 0.252 158 K C -0.613 176.031 176.600 0.074 0.000 0.936 158 K CA -1.110 55.206 56.287 0.047 0.000 0.810 158 K CB 2.241 34.779 32.500 0.064 0.000 1.143 158 K HN 0.091 nan 8.250 nan 0.000 0.427 159 L N 1.880 123.155 121.223 0.086 0.000 2.264 159 L HA 0.343 4.683 4.340 -0.000 0.000 0.289 159 L C -0.742 176.255 176.870 0.212 0.000 1.044 159 L CA 0.435 55.364 54.840 0.149 0.000 0.807 159 L CB 1.237 43.373 42.059 0.128 0.000 1.192 159 L HN 0.518 nan 8.230 nan 0.000 0.425 160 S N 3.370 119.240 115.700 0.283 0.000 2.718 160 S HA 0.731 5.201 4.470 -0.000 0.000 0.300 160 S C -1.218 173.551 174.600 0.282 0.000 1.117 160 S CA -0.570 57.788 58.200 0.264 0.000 1.002 160 S CB 1.594 64.931 63.200 0.230 0.000 1.092 160 S HN 0.832 nan 8.310 nan 0.000 0.542 161 C N 1.775 121.185 119.300 0.183 0.000 2.811 161 C HA 0.618 5.078 4.460 -0.000 0.000 0.352 161 C C -1.336 173.675 174.990 0.035 0.000 1.098 161 C CA -0.401 58.628 59.018 0.018 0.000 1.295 161 C CB 0.935 28.654 27.740 -0.035 0.000 1.758 161 C HN 0.971 nan 8.230 nan 0.000 0.488 162 Q N 3.829 123.592 119.800 -0.062 0.000 2.333 162 Q HA 0.737 5.077 4.340 -0.000 0.000 0.267 162 Q C -1.537 174.435 176.000 -0.047 0.000 1.012 162 Q CA -0.623 55.105 55.803 -0.125 0.000 0.824 162 Q CB 1.755 30.431 28.738 -0.103 0.000 1.290 162 Q HN 0.798 nan 8.270 nan 0.000 0.449 163 L N 4.167 125.306 121.223 -0.140 0.000 2.334 163 L HA 0.489 4.829 4.340 -0.000 0.000 0.276 163 L C -1.956 174.831 176.870 -0.138 0.000 1.014 163 L CA -0.545 54.251 54.840 -0.074 0.000 0.815 163 L CB 1.494 43.438 42.059 -0.192 0.000 1.268 163 L HN 0.720 nan 8.230 nan 0.000 0.428 164 Y N 3.629 123.882 120.300 -0.079 0.000 2.369 164 Y HA 0.471 5.021 4.550 -0.000 0.000 0.337 164 Y C -0.413 175.411 175.900 -0.128 0.000 0.961 164 Y CA -0.204 57.774 58.100 -0.204 0.000 1.186 164 Y CB 1.050 39.406 38.460 -0.173 0.000 1.139 164 Y HN 0.757 nan 8.280 nan 0.000 0.494 165 Q N 5.614 125.051 119.800 -0.606 0.000 2.431 165 Q HA 0.246 4.586 4.340 -0.000 0.000 0.249 165 Q C 0.730 176.497 176.000 -0.387 0.000 1.025 165 Q CA -0.654 55.002 55.803 -0.245 0.000 0.835 165 Q CB 0.697 29.375 28.738 -0.100 0.000 1.207 165 Q HN 0.891 nan 8.270 nan 0.000 0.490 166 R N 1.131 121.580 120.500 -0.085 0.000 2.148 166 R HA 0.101 4.441 4.340 -0.000 0.000 0.223 166 R C 0.211 176.562 176.300 0.086 0.000 1.088 166 R CA 0.780 56.879 56.100 -0.003 0.000 0.985 166 R CB 0.281 30.661 30.300 0.133 0.000 0.880 166 R HN 0.273 nan 8.270 nan 0.000 0.451 167 S N -0.791 115.005 115.700 0.160 0.000 2.677 167 S HA 0.484 4.954 4.470 -0.000 0.000 0.283 167 S C -1.663 173.065 174.600 0.215 0.000 1.159 167 S CA -0.827 57.525 58.200 0.253 0.000 1.001 167 S CB 1.385 64.781 63.200 0.327 0.000 1.032 167 S HN 0.358 nan 8.310 nan 0.000 0.487 168 C N 4.803 124.132 119.300 0.049 0.000 2.346 168 C HA 0.581 5.041 4.460 -0.000 0.000 0.326 168 C C -0.699 173.997 174.990 -0.490 0.000 1.224 168 C CA -0.648 58.360 59.018 -0.018 0.000 1.408 168 C CB 0.468 28.339 27.740 0.219 0.000 2.089 168 C HN 0.941 nan 8.230 nan 0.000 0.456 169 D N 4.511 124.839 120.400 -0.120 0.000 2.393 169 D HA 0.164 4.804 4.640 -0.000 0.000 0.232 169 D C 1.044 177.415 176.300 0.118 0.000 1.192 169 D CA 0.052 54.086 54.000 0.055 0.000 0.882 169 D CB 1.289 42.347 40.800 0.430 0.000 1.038 169 D HN 0.436 nan 8.370 nan 0.000 0.499 170 V N 4.516 124.466 119.914 0.059 0.000 2.295 170 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 170 V C 2.019 178.247 176.094 0.223 0.000 1.049 170 V CA 1.398 63.744 62.300 0.077 0.000 1.024 170 V CB -0.748 31.048 31.823 -0.045 0.000 0.648 170 V HN 0.566 nan 8.190 nan 0.000 0.447 171 F N -0.325 119.729 119.950 0.173 0.000 2.113 171 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 171 F C 1.964 177.825 175.800 0.101 0.000 1.103 171 F CA 1.738 59.831 58.000 0.155 0.000 1.248 171 F CB -0.072 38.984 39.000 0.093 0.000 0.999 171 F HN 0.061 nan 8.300 nan 0.000 0.475 172 L N -0.353 120.934 121.223 0.106 0.000 2.221 172 L HA 0.317 4.657 4.340 -0.000 0.000 0.202 172 L C 2.418 179.292 176.870 0.007 0.000 1.074 172 L CA 1.701 56.521 54.840 -0.033 0.000 0.795 172 L CB -1.184 40.960 42.059 0.141 0.000 0.960 172 L HN 0.200 nan 8.230 nan 0.000 0.458 173 G N -0.944 107.919 108.800 0.106 0.000 2.417 173 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.212 173 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.212 173 G C 1.509 176.483 174.900 0.123 0.000 1.187 173 G CA 0.630 45.796 45.100 0.110 0.000 0.804 173 G HN 0.271 nan 8.290 nan 0.000 0.534 174 L N 1.946 123.230 121.223 0.102 0.000 2.021 174 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 174 L C 0.038 176.861 176.870 -0.077 0.000 1.074 174 L CA 2.146 57.008 54.840 0.036 0.000 0.760 174 L CB -1.028 41.040 42.059 0.015 0.000 0.889 174 L HN 0.128 nan 8.230 nan 0.000 0.433 175 P HA -0.200 nan 4.420 nan 0.000 0.216 175 P C 1.653 178.851 177.300 -0.170 0.000 1.150 175 P CA 1.458 64.356 63.100 -0.337 0.000 0.837 175 P CB -0.185 31.260 31.700 -0.426 0.000 0.786 176 F N 0.753 120.600 119.950 -0.172 0.000 2.084 176 F HA -0.179 4.348 4.527 0.000 0.000 0.296 176 F C 1.825 177.569 175.800 -0.093 0.000 1.111 176 F CA 1.812 59.747 58.000 -0.109 0.000 1.224 176 F CB -0.937 38.037 39.000 -0.045 0.000 0.991 176 F HN -0.111 nan 8.300 nan 0.000 0.471 177 N N 0.216 119.054 118.700 0.230 0.000 2.166 177 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 177 N C 1.894 177.435 175.510 0.051 0.000 1.019 177 N CA 1.560 54.715 53.050 0.175 0.000 0.856 177 N CB -0.223 38.422 38.487 0.263 0.000 0.993 177 N HN 0.270 nan 8.380 nan 0.000 0.426 178 I N 1.244 121.760 120.570 -0.090 0.000 2.142 178 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 178 I C 2.547 178.361 176.117 -0.506 0.000 1.078 178 I CA 0.926 62.053 61.300 -0.289 0.000 1.343 178 I CB -0.402 37.339 38.000 -0.432 0.000 1.046 178 I HN 0.168 nan 8.210 nan 0.000 0.405 179 A N -0.222 122.339 122.820 -0.432 0.000 1.908 179 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 179 A C 2.483 179.907 177.584 -0.267 0.000 1.181 179 A CA 2.344 54.134 52.037 -0.413 0.000 0.627 179 A CB -0.926 17.915 19.000 -0.265 0.000 0.818 179 A HN 0.414 nan 8.150 nan 0.000 0.445 180 S N -1.615 113.933 115.700 -0.253 0.000 2.353 180 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 180 S C 1.906 176.296 174.600 -0.350 0.000 1.035 180 S CA 1.848 59.902 58.200 -0.243 0.000 1.025 180 S CB -0.550 62.560 63.200 -0.151 0.000 0.902 180 S HN 0.624 nan 8.310 nan 0.000 0.440 181 Y N 1.379 121.429 120.300 -0.417 0.000 2.293 181 Y HA 0.069 4.619 4.550 -0.000 0.000 0.291 181 Y C 2.635 178.215 175.900 -0.532 0.000 1.137 181 Y CA 0.854 58.620 58.100 -0.556 0.000 1.202 181 Y CB -0.548 37.389 38.460 -0.872 0.000 0.990 181 Y HN 0.384 nan 8.280 nan 0.000 0.537 182 A N -0.589 121.938 122.820 -0.488 0.000 1.969 182 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 182 A C 2.084 179.756 177.584 0.147 0.000 1.169 182 A CA 1.217 53.084 52.037 -0.282 0.000 0.635 182 A CB -0.832 17.785 19.000 -0.639 0.000 0.810 182 A HN 0.402 nan 8.150 nan 0.000 0.445 183 L N -0.852 120.460 121.223 0.147 0.000 2.056 183 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 183 L C 2.232 179.130 176.870 0.047 0.000 1.078 183 L CA 1.658 56.576 54.840 0.129 0.000 0.749 183 L CB -0.560 41.435 42.059 -0.107 0.000 0.901 183 L HN 0.376 nan 8.230 nan 0.000 0.433 184 L N -1.492 119.713 121.223 -0.030 0.000 2.046 184 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 184 L C 2.371 179.311 176.870 0.118 0.000 1.077 184 L CA 1.616 56.459 54.840 0.005 0.000 0.747 184 L CB -0.584 41.437 42.059 -0.063 0.000 0.896 184 L HN 0.075 nan 8.230 nan 0.000 0.432 185 V N -0.429 119.581 119.914 0.160 0.000 2.295 185 V HA -0.342 3.778 4.120 -0.000 0.000 0.246 185 V C 2.568 178.727 176.094 0.108 0.000 1.049 185 V CA 2.025 64.451 62.300 0.210 0.000 1.024 185 V CB -0.957 30.975 31.823 0.182 0.000 0.648 185 V HN 0.565 nan 8.190 nan 0.000 0.447 186 H N -0.690 118.439 119.070 0.098 0.000 2.319 186 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 186 H C 2.407 177.757 175.328 0.037 0.000 1.092 186 H CA 2.254 58.353 56.048 0.085 0.000 1.302 186 H CB -0.144 29.684 29.762 0.110 0.000 1.373 186 H HN 0.379 nan 8.280 nan 0.000 0.497 187 M N -0.253 119.400 119.600 0.090 0.000 2.067 187 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 187 M C 2.661 178.964 176.300 0.004 0.000 1.069 187 M CA 1.547 56.793 55.300 -0.090 0.000 1.117 187 M CB -0.194 32.194 32.600 -0.353 0.000 1.334 187 M HN 0.176 nan 8.290 nan 0.000 0.407 188 M N -0.153 119.442 119.600 -0.009 0.000 2.117 188 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 188 M C 2.526 178.801 176.300 -0.042 0.000 1.065 188 M CA 1.821 57.084 55.300 -0.062 0.000 1.114 188 M CB -0.878 31.628 32.600 -0.156 0.000 1.361 188 M HN 0.408 nan 8.290 nan 0.000 0.408 189 A N -0.090 122.727 122.820 -0.004 0.000 1.877 189 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 189 A C 2.059 179.653 177.584 0.016 0.000 1.186 189 A CA 1.893 53.929 52.037 -0.002 0.000 0.620 189 A CB -0.927 18.066 19.000 -0.012 0.000 0.822 189 A HN 0.586 nan 8.150 nan 0.000 0.443 190 Q N -1.083 118.749 119.800 0.054 0.000 2.045 190 Q HA -0.268 4.072 4.340 -0.000 0.000 0.206 190 Q C 2.202 178.235 176.000 0.054 0.000 0.991 190 Q CA 1.886 57.734 55.803 0.075 0.000 0.851 190 Q CB -0.180 28.644 28.738 0.144 0.000 0.911 190 Q HN 0.613 nan 8.270 nan 0.000 0.418 191 Q N -0.623 119.212 119.800 0.059 0.000 2.181 191 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 191 Q C 1.793 177.783 176.000 -0.017 0.000 0.980 191 Q CA 1.141 56.956 55.803 0.020 0.000 0.862 191 Q CB -0.186 28.557 28.738 0.008 0.000 0.905 191 Q HN 0.470 nan 8.270 nan 0.000 0.429 192 C N 1.084 120.368 119.300 -0.027 0.000 2.780 192 C HA 0.110 4.570 4.460 -0.000 0.000 0.287 192 C C -0.013 174.963 174.990 -0.023 0.000 1.288 192 C CA -0.751 58.245 59.018 -0.037 0.000 1.713 192 C CB -0.801 26.903 27.740 -0.060 0.000 1.955 192 C HN 0.456 nan 8.230 nan 0.000 0.613 193 D N 1.100 121.494 120.400 -0.010 0.000 2.689 193 D HA -0.156 4.484 4.640 -0.000 0.000 0.237 193 D C -0.189 176.108 176.300 -0.005 0.000 1.148 193 D CA 0.863 54.861 54.000 -0.004 0.000 0.656 193 D CB -0.926 39.869 40.800 -0.008 0.000 1.050 193 D HN 0.488 nan 8.370 nan 0.000 0.426 194 L N -0.219 121.002 121.223 -0.003 0.000 2.286 194 L HA 0.397 4.737 4.340 -0.000 0.000 0.265 194 L C 0.963 177.835 176.870 0.004 0.000 1.012 194 L CA -0.947 53.893 54.840 -0.001 0.000 0.818 194 L CB 1.485 43.541 42.059 -0.004 0.000 1.337 194 L HN -0.212 nan 8.230 nan 0.000 0.438 195 E N 0.543 120.747 120.200 0.007 0.000 2.250 195 E HA 0.342 4.692 4.350 -0.000 0.000 0.265 195 E C -0.839 175.754 176.600 -0.012 0.000 1.033 195 E CA -0.599 55.804 56.400 0.004 0.000 0.888 195 E CB 2.092 31.802 29.700 0.016 0.000 1.151 195 E HN 0.313 nan 8.360 nan 0.000 0.412 196 V N -0.935 118.945 119.914 -0.056 0.000 2.686 196 V HA 0.639 4.758 4.120 -0.000 0.000 0.295 196 V C 0.645 176.743 176.094 0.007 0.000 1.055 196 V CA 0.087 62.334 62.300 -0.088 0.000 1.050 196 V CB 0.882 32.521 31.823 -0.307 0.000 0.984 196 V HN 0.697 nan 8.190 nan 0.000 0.482 197 G N 2.941 111.776 108.800 0.059 0.000 3.441 197 G HA2 0.385 4.345 3.960 -0.000 0.000 0.195 197 G HA3 0.385 4.345 3.960 -0.000 0.000 0.195 197 G C -0.659 174.311 174.900 0.117 0.000 1.633 197 G CA -0.347 44.810 45.100 0.095 0.000 0.895 197 G HN 0.714 nan 8.290 nan 0.000 0.654 198 D N -0.257 120.227 120.400 0.139 0.000 2.185 198 D HA 0.427 5.067 4.640 -0.000 0.000 0.247 198 D C -1.365 175.074 176.300 0.232 0.000 1.027 198 D CA -0.314 53.781 54.000 0.157 0.000 0.861 198 D CB 2.298 43.150 40.800 0.088 0.000 1.202 198 D HN 0.053 nan 8.370 nan 0.000 0.453 199 F N 2.298 122.333 119.950 0.142 0.000 2.385 199 F HA 0.345 4.872 4.527 -0.000 0.000 0.360 199 F C -0.894 175.037 175.800 0.218 0.000 1.122 199 F CA -0.795 57.297 58.000 0.153 0.000 1.090 199 F CB 0.747 39.827 39.000 0.134 0.000 1.150 199 F HN -0.026 nan 8.300 nan 0.000 0.472 200 V N 7.300 126.953 119.914 -0.435 0.000 2.370 200 V HA 0.129 4.249 4.120 -0.000 0.000 0.279 200 V C -0.886 174.815 176.094 -0.656 0.000 1.029 200 V CA -0.675 61.373 62.300 -0.419 0.000 0.870 200 V CB 0.889 32.567 31.823 -0.241 0.000 0.984 200 V HN 0.845 nan 8.190 nan 0.000 0.451 201 W N 4.610 125.555 121.300 -0.592 0.000 2.429 201 W HA 0.641 5.301 4.660 -0.000 0.000 0.314 201 W C -0.167 176.219 176.519 -0.221 0.000 1.062 201 W CA -0.129 56.960 57.345 -0.427 0.000 1.211 201 W CB 1.678 31.050 29.460 -0.146 0.000 1.305 201 W HN 0.526 nan 8.180 nan 0.000 0.476 202 T N 4.695 118.737 114.554 -0.853 0.000 2.829 202 T HA 0.641 4.991 4.350 -0.000 0.000 0.280 202 T C -0.162 173.551 174.700 -1.646 0.000 0.999 202 T CA -0.503 61.069 62.100 -0.880 0.000 0.983 202 T CB 1.448 70.017 68.868 -0.497 0.000 0.968 202 T HN 0.590 nan 8.240 nan 0.000 0.446 203 G N 0.639 108.613 108.800 -1.377 0.000 2.448 203 G HA2 0.624 4.584 3.960 -0.000 0.000 0.324 203 G HA3 0.624 4.584 3.960 -0.000 0.000 0.324 203 G C 0.383 174.815 174.900 -0.781 0.000 1.203 203 G CA -0.558 43.850 45.100 -1.153 0.000 0.954 203 G HN 0.829 nan 8.290 nan 0.000 0.480 204 G N -0.242 108.144 108.800 -0.690 0.000 3.226 204 G HA2 0.197 4.157 3.960 -0.000 0.000 0.190 204 G HA3 0.197 4.157 3.960 -0.000 0.000 0.190 204 G C -0.127 174.781 174.900 0.013 0.000 1.988 204 G CA -0.072 44.773 45.100 -0.426 0.000 0.859 204 G HN 0.556 nan 8.290 nan 0.000 0.631 205 D N 1.519 122.093 120.400 0.290 0.000 2.348 205 D HA 0.231 4.871 4.640 -0.000 0.000 0.259 205 D C -0.543 175.924 176.300 0.278 0.000 1.296 205 D CA 0.356 54.574 54.000 0.363 0.000 0.931 205 D CB 0.087 41.083 40.800 0.327 0.000 1.067 205 D HN -0.020 nan 8.370 nan 0.000 0.503 206 T N 5.707 120.380 114.554 0.199 0.000 2.821 206 T HA 0.266 4.616 4.350 -0.000 0.000 0.307 206 T C -0.095 174.634 174.700 0.049 0.000 1.034 206 T CA -0.754 61.387 62.100 0.067 0.000 0.953 206 T CB 0.646 69.586 68.868 0.119 0.000 0.968 206 T HN 0.405 nan 8.240 nan 0.000 0.462 207 H N 1.912 120.985 119.070 0.005 0.000 2.894 207 H HA 0.691 5.247 4.556 -0.000 0.000 0.368 207 H C -1.415 173.860 175.328 -0.088 0.000 1.181 207 H CA -1.418 54.579 56.048 -0.084 0.000 1.146 207 H CB 1.387 31.030 29.762 -0.198 0.000 1.839 207 H HN 0.327 nan 8.280 nan 0.000 0.557 208 L N 2.005 123.249 121.223 0.035 0.000 2.333 208 L HA 0.271 4.611 4.340 -0.000 0.000 0.280 208 L C -0.854 176.009 176.870 -0.011 0.000 1.004 208 L CA -0.958 53.917 54.840 0.060 0.000 0.820 208 L CB 1.171 43.261 42.059 0.052 0.000 1.247 208 L HN 0.478 nan 8.230 nan 0.000 0.416 209 Y N 1.503 121.831 120.300 0.047 0.000 2.425 209 Y HA -0.011 4.539 4.550 0.000 0.000 0.331 209 Y C 1.710 177.518 175.900 -0.153 0.000 1.157 209 Y CA 0.334 58.347 58.100 -0.144 0.000 1.372 209 Y CB 1.250 39.436 38.460 -0.458 0.000 1.253 209 Y HN 0.629 nan 8.280 nan 0.000 0.536 210 S N 1.407 117.145 115.700 0.064 0.000 2.419 210 S HA -0.210 4.260 4.470 -0.000 0.000 0.235 210 S C 1.445 176.055 174.600 0.017 0.000 1.019 210 S CA 1.524 59.745 58.200 0.035 0.000 0.982 210 S CB -0.321 62.900 63.200 0.035 0.000 0.789 210 S HN 0.802 nan 8.310 nan 0.000 0.490 211 N N 0.607 119.294 118.700 -0.022 0.000 2.370 211 N HA -0.021 4.719 4.740 -0.000 0.000 0.198 211 N C 0.311 175.866 175.510 0.074 0.000 1.156 211 N CA 0.343 53.394 53.050 0.001 0.000 0.839 211 N CB -0.655 37.827 38.487 -0.008 0.000 0.989 211 N HN 0.566 nan 8.380 nan 0.000 0.468 212 H N -1.004 118.049 119.070 -0.028 0.000 2.755 212 H HA 0.307 4.863 4.556 -0.000 0.000 0.273 212 H C 1.230 176.421 175.328 -0.227 0.000 1.055 212 H CA -0.505 55.413 56.048 -0.217 0.000 1.191 212 H CB 0.602 30.254 29.762 -0.182 0.000 1.536 212 H HN 0.012 nan 8.280 nan 0.000 0.529 213 M N 0.690 120.307 119.600 0.029 0.000 2.086 213 M HA -0.138 4.342 4.480 -0.000 0.000 0.261 213 M C 1.158 177.530 176.300 0.121 0.000 1.067 213 M CA 1.387 56.728 55.300 0.069 0.000 1.116 213 M CB -0.431 32.243 32.600 0.122 0.000 1.348 213 M HN 0.289 nan 8.290 nan 0.000 0.407 214 D N 0.106 120.546 120.400 0.066 0.000 2.144 214 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 214 D C 2.129 178.432 176.300 0.003 0.000 0.978 214 D CA 1.061 55.100 54.000 0.064 0.000 0.833 214 D CB -0.253 40.560 40.800 0.022 0.000 0.961 214 D HN 0.335 nan 8.370 nan 0.000 0.470 215 Q N -0.174 119.545 119.800 -0.135 0.000 2.119 215 Q HA -0.041 4.299 4.340 -0.000 0.000 0.201 215 Q C 2.197 178.093 176.000 -0.173 0.000 0.972 215 Q CA 1.297 56.956 55.803 -0.239 0.000 0.847 215 Q CB -0.555 27.799 28.738 -0.640 0.000 0.903 215 Q HN 0.180 nan 8.270 nan 0.000 0.433 216 T N -0.418 113.996 114.554 -0.233 0.000 2.746 216 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 216 T C 1.273 175.896 174.700 -0.128 0.000 1.039 216 T CA 1.660 63.697 62.100 -0.105 0.000 1.142 216 T CB -0.316 68.452 68.868 -0.167 0.000 0.866 216 T HN 0.415 nan 8.240 nan 0.000 0.444 217 H N 0.161 119.224 119.070 -0.011 0.000 2.389 217 H HA 0.081 4.637 4.556 -0.000 0.000 0.299 217 H C 2.064 177.393 175.328 0.001 0.000 1.081 217 H CA 0.957 57.002 56.048 -0.005 0.000 1.345 217 H CB -0.243 29.512 29.762 -0.013 0.000 1.393 217 H HN 0.095 nan 8.280 nan 0.000 0.520 218 L N 0.871 122.158 121.223 0.107 0.000 1.989 218 L HA -0.244 4.096 4.340 -0.000 0.000 0.211 218 L C 2.311 179.209 176.870 0.046 0.000 1.071 218 L CA 1.872 56.752 54.840 0.065 0.000 0.749 218 L CB -0.737 41.355 42.059 0.055 0.000 0.890 218 L HN 0.282 nan 8.230 nan 0.000 0.431 219 Q N -0.808 119.035 119.800 0.072 0.000 2.135 219 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 219 Q C 2.213 178.222 176.000 0.016 0.000 0.981 219 Q CA 1.969 57.814 55.803 0.070 0.000 0.856 219 Q CB -0.238 28.614 28.738 0.190 0.000 0.902 219 Q HN 0.634 nan 8.270 nan 0.000 0.425 220 L N 0.470 121.701 121.223 0.014 0.000 2.456 220 L HA -0.086 4.254 4.340 -0.000 0.000 0.224 220 L C 2.210 179.079 176.870 -0.001 0.000 1.148 220 L CA 0.903 55.741 54.840 -0.004 0.000 0.825 220 L CB -0.208 41.835 42.059 -0.026 0.000 0.937 220 L HN 0.275 nan 8.230 nan 0.000 0.450 221 S N -0.898 114.801 115.700 -0.002 0.000 2.603 221 S HA 0.082 4.552 4.470 -0.000 0.000 0.220 221 S C 0.862 175.426 174.600 -0.060 0.000 0.967 221 S CA -0.392 57.801 58.200 -0.011 0.000 0.920 221 S CB 0.004 63.207 63.200 0.005 0.000 0.773 221 S HN 0.312 nan 8.310 nan 0.000 0.529 222 R N 0.955 121.375 120.500 -0.132 0.000 2.668 222 R HA 0.515 4.855 4.340 -0.000 0.000 0.279 222 R C -0.730 175.465 176.300 -0.174 0.000 0.976 222 R CA -0.785 55.140 56.100 -0.293 0.000 0.978 222 R CB 0.649 30.515 30.300 -0.724 0.000 1.133 222 R HN 0.189 nan 8.270 nan 0.000 0.484 223 E N 2.585 122.737 120.200 -0.080 0.000 2.227 223 E HA 0.241 4.591 4.350 -0.000 0.000 0.282 223 E C -2.263 174.439 176.600 0.170 0.000 1.015 223 E CA -2.309 54.130 56.400 0.064 0.000 0.823 223 E CB 1.216 30.982 29.700 0.110 0.000 1.081 223 E HN 0.250 nan 8.360 nan 0.000 0.396 224 P HA 0.029 nan 4.420 nan 0.000 0.265 224 P C -0.014 177.367 177.300 0.135 0.000 1.193 224 P CA 0.230 63.413 63.100 0.138 0.000 0.765 224 P CB 0.654 32.419 31.700 0.108 0.000 0.823 225 R N 3.508 124.080 120.500 0.120 0.000 2.549 225 R HA 0.486 4.826 4.340 -0.000 0.000 0.259 225 R C -2.172 174.164 176.300 0.060 0.000 1.095 225 R CA -1.860 54.273 56.100 0.054 0.000 1.148 225 R CB -0.746 29.538 30.300 -0.027 0.000 1.181 225 R HN 0.334 nan 8.270 nan 0.000 0.571 226 P HA 0.112 nan 4.420 nan 0.000 0.268 226 P C -0.215 177.133 177.300 0.081 0.000 1.205 226 P CA -0.088 63.047 63.100 0.058 0.000 0.771 226 P CB 0.348 32.074 31.700 0.042 0.000 0.858 227 L N 4.859 126.139 121.223 0.095 0.000 2.490 227 L HA 0.136 4.476 4.340 -0.000 0.000 0.274 227 L C -1.375 175.571 176.870 0.127 0.000 1.201 227 L CA -1.379 53.532 54.840 0.118 0.000 0.869 227 L CB -0.356 41.769 42.059 0.109 0.000 1.123 227 L HN 0.342 nan 8.230 nan 0.000 0.484 228 P HA 0.183 nan 4.420 nan 0.000 0.275 228 P C -1.369 175.994 177.300 0.105 0.000 1.266 228 P CA -0.488 62.694 63.100 0.138 0.000 0.793 228 P CB 0.758 32.549 31.700 0.152 0.000 1.074 229 K N -0.010 120.416 120.400 0.042 0.000 2.378 229 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 229 K C -0.796 175.751 176.600 -0.089 0.000 0.931 229 K CA -0.716 55.584 56.287 0.021 0.000 0.794 229 K CB 1.401 33.916 32.500 0.025 0.000 1.181 229 K HN 0.237 nan 8.250 nan 0.000 0.425 230 L N 3.956 125.092 121.223 -0.144 0.000 2.275 230 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 230 L C -1.238 175.506 176.870 -0.209 0.000 1.046 230 L CA -0.337 54.302 54.840 -0.336 0.000 0.805 230 L CB 0.591 42.266 42.059 -0.640 0.000 1.193 230 L HN 0.540 nan 8.230 nan 0.000 0.426 231 I N 7.132 127.594 120.570 -0.180 0.000 2.382 231 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 231 I C -0.102 175.937 176.117 -0.129 0.000 1.007 231 I CA -0.371 60.860 61.300 -0.115 0.000 1.142 231 I CB 1.216 39.163 38.000 -0.089 0.000 1.289 231 I HN 0.547 nan 8.210 nan 0.000 0.453 232 I N 6.415 126.919 120.570 -0.109 0.000 2.342 232 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 232 I C 1.229 177.266 176.117 -0.133 0.000 1.010 232 I CA -0.322 60.880 61.300 -0.164 0.000 1.308 232 I CB 1.177 39.113 38.000 -0.107 0.000 1.400 232 I HN 0.506 nan 8.210 nan 0.000 0.488 233 K N 4.926 125.223 120.400 -0.172 0.000 2.400 233 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 233 K C 0.597 177.130 176.600 -0.112 0.000 1.033 233 K CA 0.325 56.539 56.287 -0.123 0.000 1.021 233 K CB 0.432 32.858 32.500 -0.123 0.000 0.808 233 K HN 0.477 nan 8.250 nan 0.000 0.505 234 R N 0.696 121.112 120.500 -0.140 0.000 2.774 234 R HA 0.228 4.568 4.340 -0.000 0.000 0.272 234 R C -1.674 174.531 176.300 -0.158 0.000 1.000 234 R CA -0.710 55.304 56.100 -0.143 0.000 0.906 234 R CB 1.533 31.727 30.300 -0.176 0.000 1.227 234 R HN -0.225 nan 8.270 nan 0.000 0.468 235 K N 3.810 124.120 120.400 -0.150 0.000 2.473 235 K HA 0.383 4.703 4.320 -0.000 0.000 0.246 235 K C -2.367 174.095 176.600 -0.229 0.000 1.011 235 K CA -1.853 54.339 56.287 -0.159 0.000 0.984 235 K CB 1.254 33.708 32.500 -0.077 0.000 1.250 235 K HN 0.342 nan 8.250 nan 0.000 0.454 236 P HA 0.028 nan 4.420 nan 0.000 0.271 236 P C 0.203 177.368 177.300 -0.225 0.000 1.233 236 P CA -0.165 62.707 63.100 -0.380 0.000 0.789 236 P CB 0.789 32.084 31.700 -0.674 0.000 0.951 237 E N -0.124 119.989 120.200 -0.145 0.000 2.204 237 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 237 E C 0.350 176.913 176.600 -0.060 0.000 0.989 237 E CA 0.807 57.160 56.400 -0.077 0.000 0.824 237 E CB 0.022 29.697 29.700 -0.042 0.000 0.756 237 E HN 0.513 nan 8.360 nan 0.000 0.477 238 S N -2.017 113.637 115.700 -0.076 0.000 2.596 238 S HA 0.205 4.675 4.470 -0.000 0.000 0.270 238 S C 0.517 175.069 174.600 -0.080 0.000 1.155 238 S CA -0.644 57.518 58.200 -0.063 0.000 0.827 238 S CB 0.411 63.623 63.200 0.020 0.000 1.130 238 S HN -0.004 nan 8.310 nan 0.000 0.467 239 I N 0.345 120.807 120.570 -0.180 0.000 2.657 239 I HA 0.088 4.258 4.170 -0.000 0.000 0.261 239 I C 0.591 176.657 176.117 -0.085 0.000 1.212 239 I CA 1.370 62.603 61.300 -0.112 0.000 1.453 239 I CB -0.425 37.315 38.000 -0.433 0.000 1.092 239 I HN 0.651 nan 8.210 nan 0.000 0.452 240 F N -0.125 119.950 119.950 0.208 0.000 2.732 240 F HA 0.183 4.710 4.527 0.001 0.000 0.303 240 F C 1.247 177.136 175.800 0.149 0.000 1.110 240 F CA -0.068 58.040 58.000 0.181 0.000 1.355 240 F CB -0.383 38.688 39.000 0.120 0.000 1.081 240 F HN 0.105 nan 8.300 nan 0.000 0.565 241 D N -1.458 119.074 120.400 0.220 0.000 2.501 241 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 241 D C -0.025 176.283 176.300 0.014 0.000 1.202 241 D CA 0.037 54.095 54.000 0.096 0.000 0.829 241 D CB 0.104 40.909 40.800 0.008 0.000 1.023 241 D HN 0.122 nan 8.370 nan 0.000 0.499 242 Y N 1.299 121.661 120.300 0.105 0.000 2.357 242 Y HA 0.219 4.768 4.550 -0.000 0.000 0.340 242 Y C 1.350 177.338 175.900 0.147 0.000 1.260 242 Y CA 0.234 58.389 58.100 0.091 0.000 1.425 242 Y CB 0.830 39.408 38.460 0.196 0.000 1.326 242 Y HN -0.391 nan 8.280 nan 0.000 0.580 243 R N 1.041 121.698 120.500 0.263 0.000 2.854 243 R HA 0.208 4.548 4.340 -0.000 0.000 0.271 243 R C 0.412 176.928 176.300 0.359 0.000 0.994 243 R CA -0.855 55.407 56.100 0.271 0.000 0.945 243 R CB 1.040 31.438 30.300 0.163 0.000 1.194 243 R HN 0.705 nan 8.270 nan 0.000 0.476 244 F N 2.019 122.108 119.950 0.231 0.000 2.091 244 F HA -0.226 4.301 4.527 0.000 0.000 0.299 244 F C 1.387 177.295 175.800 0.180 0.000 1.103 244 F CA 1.990 60.089 58.000 0.165 0.000 1.228 244 F CB 0.283 39.303 39.000 0.032 0.000 0.984 244 F HN 0.584 nan 8.300 nan 0.000 0.477 245 E N 0.153 120.463 120.200 0.184 0.000 2.515 245 E HA -0.129 4.221 4.350 -0.000 0.000 0.201 245 E C 1.451 178.006 176.600 -0.074 0.000 1.071 245 E CA 0.846 57.276 56.400 0.050 0.000 0.880 245 E CB -0.491 29.282 29.700 0.122 0.000 0.828 245 E HN 0.455 nan 8.360 nan 0.000 0.540 246 D N -0.543 119.767 120.400 -0.150 0.000 2.317 246 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 246 D C -0.325 175.677 176.300 -0.497 0.000 0.966 246 D CA 0.500 54.289 54.000 -0.351 0.000 0.876 246 D CB 0.101 40.600 40.800 -0.502 0.000 0.927 246 D HN 0.153 nan 8.370 nan 0.000 0.519 247 F N 1.291 121.106 119.950 -0.226 0.000 2.415 247 F HA 0.335 4.862 4.527 -0.000 0.000 0.348 247 F C 0.813 176.414 175.800 -0.332 0.000 1.119 247 F CA -0.540 57.276 58.000 -0.307 0.000 1.069 247 F CB 1.281 40.032 39.000 -0.414 0.000 1.124 247 F HN -0.405 nan 8.300 nan 0.000 0.472 248 E N 3.648 123.770 120.200 -0.131 0.000 2.272 248 E HA 0.414 4.764 4.350 -0.000 0.000 0.269 248 E C -0.927 175.553 176.600 -0.199 0.000 0.877 248 E CA -0.587 55.720 56.400 -0.155 0.000 0.755 248 E CB 3.108 32.741 29.700 -0.112 0.000 1.192 248 E HN 0.353 nan 8.360 nan 0.000 0.422 249 I N 2.308 122.753 120.570 -0.208 0.000 2.392 249 I HA 0.237 4.407 4.170 -0.000 0.000 0.295 249 I C 0.268 176.324 176.117 -0.102 0.000 0.985 249 I CA -0.370 60.799 61.300 -0.218 0.000 1.221 249 I CB 1.309 39.129 38.000 -0.300 0.000 1.366 249 I HN 0.317 nan 8.210 nan 0.000 0.467 250 E N 3.099 123.258 120.200 -0.068 0.000 2.256 250 E HA 0.470 4.820 4.350 -0.000 0.000 0.267 250 E C 0.455 177.072 176.600 0.028 0.000 0.892 250 E CA -0.414 55.977 56.400 -0.015 0.000 0.775 250 E CB 1.986 31.675 29.700 -0.018 0.000 1.207 250 E HN 0.798 nan 8.360 nan 0.000 0.420 251 G N 2.067 110.893 108.800 0.042 0.000 2.176 251 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 251 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 251 G C -0.324 174.637 174.900 0.102 0.000 1.024 251 G CA 0.484 45.615 45.100 0.052 0.000 0.755 251 G HN 0.422 nan 8.290 nan 0.000 0.507 252 Y N 1.240 121.518 120.300 -0.037 0.000 2.452 252 Y HA 0.530 5.080 4.550 -0.000 0.000 0.348 252 Y C -0.016 175.856 175.900 -0.048 0.000 0.985 252 Y CA -1.329 56.746 58.100 -0.042 0.000 1.214 252 Y CB 1.298 39.725 38.460 -0.056 0.000 1.136 252 Y HN 0.112 nan 8.280 nan 0.000 0.523 253 D N 8.821 129.017 120.400 -0.340 0.000 2.513 253 D HA 0.307 4.947 4.640 -0.000 0.000 0.295 253 D C -2.981 173.048 176.300 -0.452 0.000 1.202 253 D CA -1.938 51.855 54.000 -0.345 0.000 0.849 253 D CB 0.775 41.464 40.800 -0.185 0.000 1.116 253 D HN 0.257 nan 8.370 nan 0.000 0.502 254 P HA 0.200 nan 4.420 nan 0.000 0.278 254 P C 0.103 177.210 177.300 -0.322 0.000 1.258 254 P CA -0.348 62.454 63.100 -0.497 0.000 0.811 254 P CB 1.039 32.357 31.700 -0.636 0.000 1.063 255 H N -0.279 118.706 119.070 -0.141 0.000 2.660 255 H HA 0.178 4.734 4.556 -0.000 0.000 0.374 255 H C -1.792 173.494 175.328 -0.071 0.000 1.291 255 H CA -0.916 55.087 56.048 -0.075 0.000 1.437 255 H CB -0.645 29.099 29.762 -0.030 0.000 1.509 255 H HN 0.279 nan 8.280 nan 0.000 0.614 256 P HA -0.026 nan 4.420 nan 0.000 0.268 256 P C 0.248 177.582 177.300 0.056 0.000 1.208 256 P CA -0.002 63.129 63.100 0.050 0.000 0.777 256 P CB 0.261 31.995 31.700 0.058 0.000 0.875 257 G N 1.765 110.590 108.800 0.041 0.000 2.559 257 G HA2 0.288 4.248 3.960 -0.000 0.000 0.235 257 G HA3 0.288 4.248 3.960 -0.000 0.000 0.235 257 G C -0.512 174.439 174.900 0.086 0.000 1.266 257 G CA -0.288 44.844 45.100 0.054 0.000 0.847 257 G HN 0.436 nan 8.290 nan 0.000 0.583 258 I N 1.452 122.092 120.570 0.117 0.000 2.476 258 I HA 0.204 4.374 4.170 -0.000 0.000 0.281 258 I C 0.132 176.374 176.117 0.209 0.000 1.040 258 I CA -0.625 60.779 61.300 0.173 0.000 1.094 258 I CB 1.719 39.876 38.000 0.260 0.000 1.219 258 I HN 0.377 nan 8.210 nan 0.000 0.450 259 K N 4.422 124.910 120.400 0.147 0.000 2.258 259 K HA 0.741 5.061 4.320 -0.000 0.000 0.264 259 K C -0.174 176.521 176.600 0.158 0.000 1.007 259 K CA -0.272 56.097 56.287 0.137 0.000 0.941 259 K CB 1.147 33.700 32.500 0.089 0.000 0.966 259 K HN 0.684 nan 8.250 nan 0.000 0.480 260 A N 2.219 125.133 122.820 0.157 0.000 2.605 260 A HA 0.457 4.777 4.320 -0.000 0.000 0.294 260 A C -2.738 174.914 177.584 0.114 0.000 1.062 260 A CA -1.301 50.806 52.037 0.116 0.000 0.682 260 A CB 0.978 20.013 19.000 0.058 0.000 1.278 260 A HN 0.565 nan 8.150 nan 0.000 0.410 261 P HA 0.405 nan 4.420 nan 0.000 0.280 261 P C 0.235 177.660 177.300 0.207 0.000 1.244 261 P CA -0.094 63.081 63.100 0.126 0.000 0.784 261 P CB 1.310 33.061 31.700 0.085 0.000 0.913 262 V N 0.000 119.981 119.914 0.112 0.000 2.409 262 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 262 V CA 0.000 62.355 62.300 0.093 0.000 1.235 262 V CB 0.000 31.851 31.823 0.047 0.000 1.184 262 V HN 0.000 nan 8.190 nan 0.000 0.556