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 1n08_1_A DATA FIRST_RESID 9 DATA SEQUENCE RPEIVGPEKV QSPYPIRFEG KVVHGFGRGS KELGIPTANI SEDAIQELLR DATA SEQUENCE YRDSGVYFGY AMVQKRVFPM VMSVGWNPYY KNKLRSAEVH LIERQGEDFY DATA SEQUENCE EEIMRVIVLG YIRPELNYAG LDKLIEDIHT DIRVALNSMD RPSYSSYKKD DATA SEQUENCE PFFK 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.276 176.300 -0.039 0.000 0.893 9 R CA 0.000 56.079 56.100 -0.035 0.000 0.921 9 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 10 P HA 0.138 nan 4.420 nan 0.000 0.272 10 P C -0.339 176.920 177.300 -0.068 0.000 1.223 10 P CA -0.196 62.875 63.100 -0.049 0.000 0.784 10 P CB 0.913 32.587 31.700 -0.044 0.000 0.923 11 E N 0.520 120.677 120.200 -0.071 0.000 2.479 11 E HA 0.223 4.656 4.350 0.139 0.000 0.193 11 E C 0.422 176.946 176.600 -0.126 0.000 1.049 11 E CA 0.020 56.367 56.400 -0.088 0.000 0.870 11 E CB 0.325 29.983 29.700 -0.070 0.000 0.944 11 E HN 0.479 nan 8.360 nan 0.000 0.492 12 I N -0.055 120.437 120.570 -0.130 0.000 2.841 12 I HA 0.207 4.460 4.170 0.139 0.000 0.298 12 I C -1.430 174.596 176.117 -0.151 0.000 1.304 12 I CA -0.963 60.231 61.300 -0.178 0.000 1.019 12 I CB 1.980 39.892 38.000 -0.148 0.000 1.282 12 I HN -0.224 nan 8.210 nan 0.000 0.432 13 V N 3.094 122.890 119.914 -0.198 0.000 3.130 13 V HA 1.081 5.284 4.120 0.139 0.000 0.310 13 V C 0.021 176.105 176.094 -0.016 0.000 1.158 13 V CA 0.079 62.328 62.300 -0.085 0.000 1.029 13 V CB 0.889 32.680 31.823 -0.053 0.000 1.057 13 V HN 1.623 nan 8.190 nan 0.000 0.436 14 G N 1.581 110.436 108.800 0.093 0.000 2.814 14 G HA2 0.002 4.046 3.960 0.139 0.000 0.677 14 G HA3 0.002 4.046 3.960 0.139 0.000 0.677 14 G C -2.343 172.667 174.900 0.182 0.000 1.429 14 G CA -0.234 44.979 45.100 0.188 0.000 0.868 14 G HN 1.176 nan 8.290 nan 0.000 0.553 15 P HA 0.289 nan 4.420 nan 0.000 0.272 15 P C 0.770 178.249 177.300 0.297 0.000 1.223 15 P CA -0.224 63.007 63.100 0.219 0.000 0.784 15 P CB 0.860 32.677 31.700 0.195 0.000 0.923 16 E N 0.854 121.182 120.200 0.214 0.000 2.130 16 E HA -0.140 4.293 4.350 0.139 0.000 0.196 16 E C 0.247 177.043 176.600 0.326 0.000 0.998 16 E CA 1.544 58.083 56.400 0.233 0.000 0.806 16 E CB 0.016 29.801 29.700 0.142 0.000 0.738 16 E HN 0.525 nan 8.360 nan 0.000 0.459 17 K N 0.252 120.788 120.400 0.227 0.000 2.207 17 K HA 0.334 4.738 4.320 0.139 0.000 0.255 17 K C -0.593 176.014 176.600 0.012 0.000 0.941 17 K CA -0.685 55.673 56.287 0.118 0.000 0.825 17 K CB 2.837 35.385 32.500 0.081 0.000 1.119 17 K HN -0.236 nan 8.250 nan 0.000 0.430 18 V N 3.578 123.333 119.914 -0.265 0.000 2.644 18 V HA -0.105 4.098 4.120 0.139 0.000 0.305 18 V C 0.095 176.171 176.094 -0.030 0.000 1.053 18 V CA 0.601 62.712 62.300 -0.316 0.000 1.186 18 V CB 0.091 31.669 31.823 -0.408 0.000 0.895 18 V HN 0.713 nan 8.190 nan 0.000 0.490 19 Q N 2.417 122.264 119.800 0.077 0.000 2.423 19 Q HA 0.474 4.897 4.340 0.139 0.000 0.278 19 Q C -0.178 175.872 176.000 0.083 0.000 1.097 19 Q CA -0.758 55.098 55.803 0.088 0.000 0.809 19 Q CB 2.207 31.008 28.738 0.106 0.000 1.391 19 Q HN 0.863 nan 8.270 nan 0.000 0.428 20 S N 0.888 116.586 115.700 -0.003 0.000 2.554 20 S HA 0.010 4.563 4.470 0.139 0.000 0.290 20 S C -1.430 173.056 174.600 -0.190 0.000 1.309 20 S CA -0.641 57.499 58.200 -0.099 0.000 1.047 20 S CB 0.068 63.223 63.200 -0.074 0.000 0.828 20 S HN 0.572 nan 8.310 nan 0.000 0.509 21 P HA 0.080 nan 4.420 nan 0.000 0.245 21 P C -0.447 176.562 177.300 -0.484 0.000 1.212 21 P CA 0.224 63.060 63.100 -0.440 0.000 0.774 21 P CB -0.169 31.260 31.700 -0.452 0.000 0.999 22 Y N 2.649 122.913 120.300 -0.060 0.000 2.336 22 Y HA 0.271 4.913 4.550 0.152 0.000 0.331 22 Y C -1.449 174.362 175.900 -0.149 0.000 1.211 22 Y CA -2.784 55.243 58.100 -0.121 0.000 1.346 22 Y CB -0.327 38.045 38.460 -0.147 0.000 1.271 22 Y HN -0.034 nan 8.280 nan 0.000 0.538 23 P HA 0.233 nan 4.420 nan 0.000 0.279 23 P C -0.787 176.474 177.300 -0.064 0.000 1.239 23 P CA 0.000 63.031 63.100 -0.115 0.000 0.789 23 P CB 1.319 32.840 31.700 -0.299 0.000 0.933 24 I N 3.872 124.445 120.570 0.005 0.000 2.328 24 I HA 0.331 4.584 4.170 0.139 0.000 0.287 24 I C 0.874 176.999 176.117 0.013 0.000 1.012 24 I CA -0.600 60.705 61.300 0.008 0.000 1.195 24 I CB 1.052 39.093 38.000 0.068 0.000 1.350 24 I HN 0.129 nan 8.210 nan 0.000 0.464 25 R N 7.006 127.441 120.500 -0.108 0.000 2.393 25 R HA 0.737 5.160 4.340 0.139 0.000 0.310 25 R C -1.076 175.170 176.300 -0.090 0.000 0.968 25 R CA -0.560 55.351 56.100 -0.314 0.000 0.867 25 R CB 1.684 31.458 30.300 -0.877 0.000 1.124 25 R HN 0.555 nan 8.270 nan 0.000 0.450 26 F N -0.948 118.988 119.950 -0.023 0.000 2.741 26 F HA 0.496 5.098 4.527 0.125 0.000 0.313 26 F C -1.480 174.522 175.800 0.337 0.000 1.153 26 F CA -1.230 56.845 58.000 0.125 0.000 0.931 26 F CB 1.486 40.514 39.000 0.047 0.000 1.335 26 F HN 0.531 nan 8.300 nan 0.000 0.460 27 E N 0.922 121.393 120.200 0.451 0.000 2.393 27 E HA 0.833 5.266 4.350 0.139 0.000 0.273 27 E C -1.213 175.577 176.600 0.317 0.000 0.918 27 E CA -1.346 55.209 56.400 0.258 0.000 0.773 27 E CB 2.462 32.272 29.700 0.183 0.000 1.275 27 E HN 1.341 nan 8.360 nan 0.000 0.451 28 G N 1.101 110.033 108.800 0.219 0.000 2.632 28 G HA2 0.334 4.377 3.960 0.139 0.000 0.292 28 G HA3 0.334 4.377 3.960 0.139 0.000 0.292 28 G C -1.468 173.519 174.900 0.145 0.000 1.465 28 G CA -1.041 44.182 45.100 0.204 0.000 0.824 28 G HN 0.367 nan 8.290 nan 0.000 0.509 29 K N 0.056 120.532 120.400 0.127 0.000 2.185 29 K HA 0.473 4.876 4.320 0.139 0.000 0.271 29 K C 0.042 176.720 176.600 0.131 0.000 1.013 29 K CA -0.473 55.885 56.287 0.117 0.000 0.943 29 K CB 1.907 34.471 32.500 0.106 0.000 0.998 29 K HN 0.207 nan 8.250 nan 0.000 0.468 30 V N 4.170 124.170 119.914 0.142 0.000 2.488 30 V HA 0.116 4.319 4.120 0.139 0.000 0.277 30 V C 0.241 176.424 176.094 0.149 0.000 1.046 30 V CA -0.329 62.049 62.300 0.130 0.000 0.986 30 V CB 0.834 32.746 31.823 0.149 0.000 0.989 30 V HN 0.570 nan 8.190 nan 0.000 0.475 31 V N 2.023 122.017 119.914 0.133 0.000 3.155 31 V HA 0.646 4.849 4.120 0.139 0.000 0.313 31 V C -0.279 175.916 176.094 0.168 0.000 1.162 31 V CA -1.165 61.245 62.300 0.183 0.000 1.048 31 V CB 1.584 33.479 31.823 0.120 0.000 1.092 31 V HN 0.768 nan 8.190 nan 0.000 0.447 32 H N 0.376 119.500 119.070 0.089 0.000 2.771 32 H HA 0.584 5.226 4.556 0.144 0.000 0.364 32 H C 0.959 176.227 175.328 -0.101 0.000 1.133 32 H CA 1.529 57.595 56.048 0.029 0.000 1.423 32 H CB 1.043 30.711 29.762 -0.158 0.000 1.425 32 H HN 1.120 nan 8.280 nan 0.000 0.606 33 G N 0.405 109.169 108.800 -0.061 0.000 2.624 33 G HA2 0.059 4.102 3.960 0.139 0.000 0.217 33 G HA3 0.059 4.102 3.960 0.139 0.000 0.217 33 G C -0.276 174.412 174.900 -0.353 0.000 1.506 33 G CA -0.408 44.471 45.100 -0.369 0.000 1.072 33 G HN 0.560 nan 8.290 nan 0.000 0.568 34 F N 0.518 120.588 119.950 0.201 0.000 2.639 34 F HA 0.453 5.061 4.527 0.134 0.000 0.302 34 F C 1.487 177.443 175.800 0.261 0.000 1.097 34 F CA 0.157 58.341 58.000 0.307 0.000 1.294 34 F CB 0.596 39.814 39.000 0.363 0.000 1.027 34 F HN 0.810 nan 8.300 nan 0.000 0.550 35 G N 0.463 109.417 108.800 0.255 0.000 2.130 35 G HA2 -0.222 3.821 3.960 0.139 0.000 0.222 35 G HA3 -0.222 3.821 3.960 0.139 0.000 0.222 35 G C 0.069 175.049 174.900 0.133 0.000 1.694 35 G CA -0.822 44.389 45.100 0.185 0.000 1.432 35 G HN 0.096 nan 8.290 nan 0.000 0.476 36 R N 2.613 123.189 120.500 0.127 0.000 3.236 36 R HA 0.346 4.769 4.340 0.139 0.000 0.350 36 R C 1.022 177.366 176.300 0.074 0.000 0.770 36 R CA 0.772 56.921 56.100 0.082 0.000 1.049 36 R CB -0.712 29.625 30.300 0.061 0.000 0.909 36 R HN 0.799 nan 8.270 nan 0.000 0.381 37 G N 1.750 110.587 108.800 0.060 0.000 2.364 37 G HA2 0.039 4.082 3.960 0.139 0.000 0.267 37 G HA3 0.039 4.082 3.960 0.139 0.000 0.267 37 G C 0.894 175.812 174.900 0.029 0.000 1.233 37 G CA -0.300 44.828 45.100 0.046 0.000 0.885 37 G HN 0.738 nan 8.290 nan 0.000 0.490 38 S N 2.122 117.833 115.700 0.018 0.000 2.515 38 S HA -0.073 4.480 4.470 0.139 0.000 0.231 38 S C 1.848 176.443 174.600 -0.009 0.000 0.987 38 S CA 0.679 58.880 58.200 0.001 0.000 0.936 38 S CB 0.001 63.196 63.200 -0.009 0.000 0.766 38 S HN 0.624 nan 8.310 nan 0.000 0.528 39 K N 1.433 121.832 120.400 -0.002 0.000 2.063 39 K HA -0.140 4.263 4.320 0.139 0.000 0.208 39 K C 2.046 178.648 176.600 0.004 0.000 1.048 39 K CA 1.784 58.070 56.287 -0.003 0.000 0.928 39 K CB -0.156 32.344 32.500 0.000 0.000 0.713 39 K HN 0.572 nan 8.250 nan 0.000 0.442 40 E N 0.066 120.272 120.200 0.009 0.000 2.204 40 E HA -0.159 4.275 4.350 0.139 0.000 0.194 40 E C 1.248 177.853 176.600 0.008 0.000 0.989 40 E CA 0.687 57.095 56.400 0.012 0.000 0.824 40 E CB 0.087 29.798 29.700 0.018 0.000 0.756 40 E HN 0.138 nan 8.360 nan 0.000 0.477 41 L N -0.582 120.641 121.223 -0.001 0.000 2.591 41 L HA 0.192 4.615 4.340 0.139 0.000 0.228 41 L C 1.495 178.354 176.870 -0.019 0.000 1.133 41 L CA 0.831 55.664 54.840 -0.013 0.000 0.880 41 L CB 0.006 42.049 42.059 -0.027 0.000 1.033 41 L HN 0.222 nan 8.230 nan 0.000 0.450 42 G N 0.803 109.599 108.800 -0.007 0.000 2.179 42 G HA2 -0.296 3.747 3.960 0.139 0.000 0.260 42 G HA3 -0.296 3.747 3.960 0.139 0.000 0.260 42 G C 0.345 175.234 174.900 -0.018 0.000 0.977 42 G CA 0.414 45.519 45.100 0.007 0.000 0.641 42 G HN 0.394 nan 8.290 nan 0.000 0.533 43 I N -1.610 118.915 120.570 -0.076 0.000 2.782 43 I HA 0.464 4.717 4.170 0.139 0.000 0.279 43 I C -2.283 173.760 176.117 -0.123 0.000 1.247 43 I CA -3.092 58.082 61.300 -0.209 0.000 1.062 43 I CB 1.516 39.315 38.000 -0.335 0.000 1.421 43 I HN -0.108 nan 8.210 nan 0.000 0.558 44 P HA 0.141 nan 4.420 nan 0.000 0.265 44 P C -0.284 177.074 177.300 0.098 0.000 1.193 44 P CA 0.451 63.569 63.100 0.029 0.000 0.765 44 P CB 0.868 32.571 31.700 0.006 0.000 0.823 45 T N -0.614 113.954 114.554 0.023 0.000 2.841 45 T HA 0.681 5.114 4.350 0.139 0.000 0.283 45 T C -0.372 174.309 174.700 -0.032 0.000 1.000 45 T CA -0.993 61.137 62.100 0.049 0.000 0.977 45 T CB 1.582 70.482 68.868 0.055 0.000 0.979 45 T HN 0.414 nan 8.240 nan 0.000 0.446 46 A N 3.135 125.955 122.820 -0.000 0.000 2.252 46 A HA 0.601 5.004 4.320 0.139 0.000 0.309 46 A C 0.232 177.821 177.584 0.008 0.000 1.285 46 A CA -0.755 51.252 52.037 -0.050 0.000 0.900 46 A CB -0.047 19.017 19.000 0.108 0.000 1.157 46 A HN 0.836 nan 8.150 nan 0.000 0.536 47 N N 2.352 121.026 118.700 -0.043 0.000 2.497 47 N HA 0.267 5.090 4.740 0.139 0.000 0.271 47 N C -0.382 175.151 175.510 0.040 0.000 1.142 47 N CA -0.196 52.836 53.050 -0.030 0.000 0.965 47 N CB 0.314 38.702 38.487 -0.166 0.000 1.077 47 N HN 0.443 nan 8.380 nan 0.000 0.462 48 I N 1.924 122.549 120.570 0.091 0.000 2.385 48 I HA 0.156 4.409 4.170 0.139 0.000 0.294 48 I C 0.515 176.702 176.117 0.116 0.000 0.988 48 I CA -0.579 60.805 61.300 0.140 0.000 1.265 48 I CB 0.748 38.885 38.000 0.229 0.000 1.388 48 I HN 0.448 nan 8.210 nan 0.000 0.480 49 S N 5.135 120.907 115.700 0.119 0.000 2.784 49 S HA -0.094 4.460 4.470 0.139 0.000 0.322 49 S C 1.512 176.165 174.600 0.088 0.000 1.234 49 S CA -0.063 58.197 58.200 0.101 0.000 1.064 49 S CB -0.033 63.228 63.200 0.102 0.000 0.787 49 S HN 0.711 nan 8.310 nan 0.000 0.506 50 E N 3.143 123.394 120.200 0.085 0.000 2.171 50 E HA -0.287 4.146 4.350 0.139 0.000 0.197 50 E C 1.179 177.801 176.600 0.037 0.000 0.997 50 E CA 1.603 58.045 56.400 0.070 0.000 0.810 50 E CB -0.327 29.424 29.700 0.084 0.000 0.738 50 E HN 0.839 nan 8.360 nan 0.000 0.467 51 D N 1.123 121.548 120.400 0.041 0.000 2.350 51 D HA -0.086 4.637 4.640 0.139 0.000 0.216 51 D C 1.623 177.938 176.300 0.025 0.000 0.968 51 D CA 1.063 55.080 54.000 0.029 0.000 0.894 51 D CB 0.152 40.974 40.800 0.036 0.000 0.909 51 D HN 0.349 nan 8.370 nan 0.000 0.520 52 A N 0.811 123.650 122.820 0.032 0.000 2.195 52 A HA 0.243 4.646 4.320 0.139 0.000 0.210 52 A C 2.153 179.676 177.584 -0.102 0.000 1.165 52 A CA 0.214 52.270 52.037 0.032 0.000 0.806 52 A CB -0.329 18.753 19.000 0.136 0.000 0.847 52 A HN 0.437 nan 8.150 nan 0.000 0.482 53 I N -5.499 114.989 120.570 -0.136 0.000 4.439 53 I HA 0.174 4.428 4.170 0.139 0.000 0.331 53 I C 1.375 177.392 176.117 -0.167 0.000 1.345 53 I CA -0.065 61.079 61.300 -0.261 0.000 1.193 53 I CB 0.059 37.870 38.000 -0.315 0.000 1.221 53 I HN -0.131 nan 8.210 nan 0.000 0.429 54 Q N 2.056 121.807 119.800 -0.082 0.000 2.045 54 Q HA -0.247 4.176 4.340 0.139 0.000 0.206 54 Q C 1.960 177.931 176.000 -0.047 0.000 0.991 54 Q CA 2.433 58.209 55.803 -0.045 0.000 0.851 54 Q CB -0.264 28.469 28.738 -0.010 0.000 0.911 54 Q HN 0.664 nan 8.270 nan 0.000 0.418 55 E N 0.173 120.352 120.200 -0.036 0.000 2.086 55 E HA -0.069 4.364 4.350 0.139 0.000 0.190 55 E C 1.875 178.463 176.600 -0.020 0.000 0.975 55 E CA 0.224 56.622 56.400 -0.003 0.000 0.813 55 E CB -0.310 29.399 29.700 0.015 0.000 0.768 55 E HN 0.170 nan 8.360 nan 0.000 0.457 56 L N 0.164 121.338 121.223 -0.081 0.000 2.043 56 L HA -0.107 4.316 4.340 0.139 0.000 0.212 56 L C 1.633 178.420 176.870 -0.139 0.000 1.075 56 L CA 1.801 56.567 54.840 -0.123 0.000 0.752 56 L CB -0.125 41.796 42.059 -0.229 0.000 0.891 56 L HN 0.271 nan 8.230 nan 0.000 0.432 57 L N -1.576 119.538 121.223 -0.182 0.000 2.693 57 L HA 0.169 4.592 4.340 0.139 0.000 0.235 57 L C 2.213 178.996 176.870 -0.145 0.000 1.127 57 L CA -0.085 54.641 54.840 -0.191 0.000 0.914 57 L CB -0.259 41.627 42.059 -0.288 0.000 1.193 57 L HN 0.207 nan 8.230 nan 0.000 0.502 58 R N 0.809 121.241 120.500 -0.112 0.000 2.119 58 R HA -0.213 4.210 4.340 0.139 0.000 0.246 58 R C 0.958 177.062 176.300 -0.327 0.000 1.146 58 R CA 2.036 58.021 56.100 -0.192 0.000 0.962 58 R CB -0.090 30.072 30.300 -0.231 0.000 0.863 58 R HN 0.324 nan 8.270 nan 0.000 0.442 59 Y N 0.013 120.325 120.300 0.019 0.000 2.607 59 Y HA 0.323 4.956 4.550 0.137 0.000 0.266 59 Y C -0.007 175.895 175.900 0.004 0.000 1.178 59 Y CA -0.634 57.483 58.100 0.029 0.000 1.226 59 Y CB 0.503 38.968 38.460 0.008 0.000 1.144 59 Y HN -0.208 nan 8.280 nan 0.000 0.528 60 R N 0.773 121.308 120.500 0.058 0.000 2.457 60 R HA 0.189 4.612 4.340 0.139 0.000 0.284 60 R C -0.709 175.627 176.300 0.061 0.000 1.024 60 R CA -0.784 55.341 56.100 0.042 0.000 1.025 60 R CB 0.643 30.927 30.300 -0.026 0.000 1.063 60 R HN 0.156 nan 8.270 nan 0.000 0.493 61 D N 0.436 120.879 120.400 0.071 0.000 2.443 61 D HA 0.033 4.756 4.640 0.139 0.000 0.239 61 D C 0.002 176.408 176.300 0.177 0.000 1.136 61 D CA 0.724 54.754 54.000 0.051 0.000 0.879 61 D CB 0.612 41.309 40.800 -0.171 0.000 1.195 61 D HN 0.213 nan 8.370 nan 0.000 0.443 62 S N 0.371 116.155 115.700 0.140 0.000 2.584 62 S HA 0.629 5.182 4.470 0.139 0.000 0.270 62 S C 0.645 175.417 174.600 0.286 0.000 1.346 62 S CA 0.225 58.498 58.200 0.121 0.000 1.018 62 S CB 1.090 64.319 63.200 0.048 0.000 0.899 62 S HN 0.710 nan 8.310 nan 0.000 0.542 63 G N -0.029 108.925 108.800 0.258 0.000 2.302 63 G HA2 0.134 4.178 3.960 0.139 0.000 0.276 63 G HA3 0.134 4.178 3.960 0.139 0.000 0.276 63 G C -1.638 173.337 174.900 0.125 0.000 1.316 63 G CA -0.754 44.450 45.100 0.173 0.000 0.988 63 G HN 0.753 nan 8.290 nan 0.000 0.479 64 V N 0.973 120.791 119.914 -0.160 0.000 2.394 64 V HA 0.694 4.898 4.120 0.139 0.000 0.282 64 V C -0.594 175.382 176.094 -0.197 0.000 1.031 64 V CA -0.431 61.825 62.300 -0.074 0.000 0.881 64 V CB 0.791 32.555 31.823 -0.098 0.000 0.982 64 V HN 0.616 nan 8.190 nan 0.000 0.451 65 Y N 4.351 124.681 120.300 0.050 0.000 2.621 65 Y HA 0.809 5.414 4.550 0.092 0.000 0.334 65 Y C -0.113 175.845 175.900 0.097 0.000 1.074 65 Y CA -1.153 56.986 58.100 0.065 0.000 1.149 65 Y CB 1.895 40.409 38.460 0.090 0.000 1.302 65 Y HN 0.659 nan 8.280 nan 0.000 0.501 66 F N -1.210 118.803 119.950 0.104 0.000 2.629 66 F HA 1.016 5.586 4.527 0.072 0.000 0.316 66 F C -0.122 175.667 175.800 -0.018 0.000 1.081 66 F CA -0.907 57.094 58.000 0.002 0.000 0.954 66 F CB 1.746 40.695 39.000 -0.084 0.000 1.337 66 F HN 0.692 nan 8.300 nan 0.000 0.474 67 G N 0.271 109.111 108.800 0.066 0.000 2.452 67 G HA2 0.332 4.375 3.960 0.139 0.000 0.224 67 G HA3 0.332 4.375 3.960 0.139 0.000 0.224 67 G C -2.491 172.290 174.900 -0.197 0.000 1.208 67 G CA -0.949 44.106 45.100 -0.075 0.000 0.946 67 G HN 0.772 nan 8.290 nan 0.000 0.481 68 Y N 0.105 120.548 120.300 0.238 0.000 2.536 68 Y HA 0.771 5.435 4.550 0.190 0.000 0.347 68 Y C 0.487 176.541 175.900 0.257 0.000 1.000 68 Y CA -0.016 58.234 58.100 0.250 0.000 1.051 68 Y CB 2.603 41.281 38.460 0.364 0.000 1.259 68 Y HN 0.978 nan 8.280 nan 0.000 0.468 69 A N 2.815 125.779 122.820 0.240 0.000 2.549 69 A HA 0.781 5.184 4.320 0.139 0.000 0.297 69 A C -1.639 175.870 177.584 -0.126 0.000 1.061 69 A CA -0.770 51.334 52.037 0.112 0.000 0.690 69 A CB 1.891 20.929 19.000 0.062 0.000 1.287 69 A HN 0.782 nan 8.150 nan 0.000 0.402 70 M N 2.412 121.899 119.600 -0.188 0.000 2.393 70 M HA 0.749 5.312 4.480 0.139 0.000 0.316 70 M C -2.017 174.176 176.300 -0.178 0.000 1.087 70 M CA -0.734 54.391 55.300 -0.292 0.000 0.937 70 M CB 1.824 34.153 32.600 -0.451 0.000 1.668 70 M HN 0.845 nan 8.290 nan 0.000 0.438 71 V N 5.087 124.893 119.914 -0.180 0.000 2.969 71 V HA 0.350 4.553 4.120 0.139 0.000 0.304 71 V C -0.883 175.096 176.094 -0.191 0.000 1.192 71 V CA -0.019 62.122 62.300 -0.265 0.000 0.962 71 V CB 2.291 33.738 31.823 -0.627 0.000 1.045 71 V HN 1.031 nan 8.190 nan 0.000 0.428 72 Q N 4.086 123.800 119.800 -0.143 0.000 2.453 72 Q HA -0.226 4.197 4.340 0.139 0.000 0.294 72 Q C 0.488 176.440 176.000 -0.080 0.000 1.295 72 Q CA 1.003 56.758 55.803 -0.080 0.000 0.853 72 Q CB -1.141 27.566 28.738 -0.052 0.000 1.193 72 Q HN 0.842 nan 8.270 nan 0.000 0.461 73 K N -1.999 118.337 120.400 -0.107 0.000 3.209 73 K HA -0.247 4.156 4.320 0.139 0.000 0.289 73 K C -0.385 176.105 176.600 -0.183 0.000 1.191 73 K CA 1.376 57.588 56.287 -0.124 0.000 0.851 73 K CB -0.753 31.695 32.500 -0.086 0.000 1.242 73 K HN 0.384 nan 8.250 nan 0.000 0.480 74 R N 0.328 120.688 120.500 -0.234 0.000 2.621 74 R HA 0.488 4.911 4.340 0.139 0.000 0.292 74 R C -0.551 175.329 176.300 -0.700 0.000 0.969 74 R CA -0.881 54.954 56.100 -0.442 0.000 0.887 74 R CB 2.253 32.319 30.300 -0.390 0.000 1.180 74 R HN -0.136 nan 8.270 nan 0.000 0.450 75 V N 3.998 123.386 119.914 -0.876 0.000 2.472 75 V HA 0.572 4.775 4.120 0.139 0.000 0.290 75 V C -0.740 174.794 176.094 -0.933 0.000 1.037 75 V CA -0.356 61.441 62.300 -0.839 0.000 0.908 75 V CB 1.062 32.428 31.823 -0.762 0.000 0.985 75 V HN 0.531 nan 8.190 nan 0.000 0.454 76 F N 4.229 124.090 119.950 -0.149 0.000 2.613 76 F HA 0.625 5.225 4.527 0.122 0.000 0.310 76 F C -2.473 173.401 175.800 0.123 0.000 1.085 76 F CA -2.492 55.496 58.000 -0.019 0.000 0.945 76 F CB 2.076 41.018 39.000 -0.097 0.000 1.298 76 F HN 0.271 nan 8.300 nan 0.000 0.455 77 P HA 0.449 nan 4.420 nan 0.000 0.274 77 P C -1.111 176.217 177.300 0.047 0.000 1.237 77 P CA -0.263 62.880 63.100 0.072 0.000 0.793 77 P CB 1.568 33.292 31.700 0.041 0.000 0.977 78 M N 0.697 120.293 119.600 -0.006 0.000 2.721 78 M HA 0.645 5.208 4.480 0.139 0.000 0.271 78 M C -1.426 174.930 176.300 0.094 0.000 1.259 78 M CA -1.168 54.151 55.300 0.033 0.000 0.835 78 M CB 1.552 34.180 32.600 0.045 0.000 1.689 78 M HN 0.091 nan 8.290 nan 0.000 0.470 79 V N -0.393 119.601 119.914 0.133 0.000 2.769 79 V HA 0.895 5.098 4.120 0.139 0.000 0.312 79 V C -0.877 175.323 176.094 0.176 0.000 1.061 79 V CA -0.641 61.762 62.300 0.171 0.000 0.931 79 V CB 1.874 33.792 31.823 0.158 0.000 1.010 79 V HN 1.197 nan 8.190 nan 0.000 0.433 80 M N 2.902 122.622 119.600 0.199 0.000 2.326 80 M HA 0.634 5.197 4.480 0.139 0.000 0.292 80 M C -1.152 175.282 176.300 0.223 0.000 1.081 80 M CA -0.102 55.317 55.300 0.199 0.000 0.919 80 M CB 2.308 35.028 32.600 0.199 0.000 1.634 80 M HN 0.795 nan 8.290 nan 0.000 0.451 81 S N 3.158 118.961 115.700 0.172 0.000 2.442 81 S HA 0.630 5.183 4.470 0.139 0.000 0.297 81 S C -0.810 173.870 174.600 0.133 0.000 1.131 81 S CA -0.659 57.635 58.200 0.157 0.000 1.092 81 S CB 1.446 64.713 63.200 0.112 0.000 0.998 81 S HN 0.546 nan 8.310 nan 0.000 0.478 82 V N 3.281 123.280 119.914 0.141 0.000 2.417 82 V HA 0.847 5.050 4.120 0.139 0.000 0.291 82 V C 0.718 176.749 176.094 -0.105 0.000 1.024 82 V CA -0.155 62.150 62.300 0.009 0.000 0.861 82 V CB 1.129 32.969 31.823 0.028 0.000 0.985 82 V HN 1.014 nan 8.190 nan 0.000 0.436 83 G N 3.222 111.875 108.800 -0.245 0.000 2.871 83 G HA2 0.630 4.673 3.960 0.139 0.000 0.282 83 G HA3 0.630 4.673 3.960 0.139 0.000 0.282 83 G C -2.231 172.292 174.900 -0.628 0.000 1.212 83 G CA -0.657 44.205 45.100 -0.398 0.000 0.812 83 G HN 0.521 nan 8.290 nan 0.000 0.547 84 W N 0.155 121.452 121.300 -0.004 0.000 2.761 84 W HA 0.526 5.281 4.660 0.158 0.000 0.340 84 W C 0.029 176.465 176.519 -0.137 0.000 1.072 84 W CA -0.916 56.405 57.345 -0.040 0.000 1.215 84 W CB 1.443 30.876 29.460 -0.045 0.000 1.420 84 W HN 0.379 nan 8.180 nan 0.000 0.519 85 N N 4.206 122.968 118.700 0.104 0.000 2.440 85 N HA 0.002 4.825 4.740 0.139 0.000 0.265 85 N C -1.086 174.304 175.510 -0.200 0.000 1.239 85 N CA -0.624 52.315 53.050 -0.184 0.000 0.909 85 N CB 1.087 39.645 38.487 0.118 0.000 1.066 85 N HN 0.194 nan 8.380 nan 0.000 0.474 86 P HA -0.052 nan 4.420 nan 0.000 0.242 86 P C -0.030 176.912 177.300 -0.596 0.000 1.197 86 P CA 0.845 63.633 63.100 -0.520 0.000 0.765 86 P CB -0.025 31.280 31.700 -0.659 0.000 0.936 87 Y N -1.742 118.444 120.300 -0.190 0.000 2.458 87 Y HA 0.250 4.882 4.550 0.137 0.000 0.256 87 Y C 0.402 175.903 175.900 -0.664 0.000 1.159 87 Y CA -0.156 57.733 58.100 -0.351 0.000 1.261 87 Y CB 0.103 38.360 38.460 -0.338 0.000 1.119 87 Y HN -0.149 nan 8.280 nan 0.000 0.524 88 Y N -0.506 119.818 120.300 0.040 0.000 2.421 88 Y HA 0.285 4.917 4.550 0.137 0.000 0.339 88 Y C 1.048 176.930 175.900 -0.031 0.000 0.996 88 Y CA -1.788 56.326 58.100 0.023 0.000 1.046 88 Y CB 1.705 40.192 38.460 0.045 0.000 1.226 88 Y HN -0.272 nan 8.280 nan 0.000 0.445 89 K N 1.545 121.983 120.400 0.063 0.000 2.148 89 K HA -0.104 4.299 4.320 0.139 0.000 0.204 89 K C -0.460 176.119 176.600 -0.036 0.000 1.050 89 K CA 0.961 57.240 56.287 -0.013 0.000 0.942 89 K CB -0.008 32.478 32.500 -0.023 0.000 0.724 89 K HN 0.765 nan 8.250 nan 0.000 0.446 90 N N 1.928 120.642 118.700 0.022 0.000 2.497 90 N HA 0.017 4.840 4.740 0.139 0.000 0.268 90 N C -1.118 174.360 175.510 -0.054 0.000 1.171 90 N CA -0.116 52.917 53.050 -0.029 0.000 0.948 90 N CB 0.700 39.192 38.487 0.008 0.000 1.069 90 N HN -0.072 nan 8.380 nan 0.000 0.460 91 K N 1.977 122.263 120.400 -0.189 0.000 2.367 91 K HA 0.010 4.413 4.320 0.139 0.000 0.275 91 K C -0.635 176.028 176.600 0.104 0.000 1.125 91 K CA 0.446 56.567 56.287 -0.276 0.000 1.133 91 K CB -0.164 31.940 32.500 -0.659 0.000 0.875 91 K HN 0.483 nan 8.250 nan 0.000 0.467 92 L N 3.914 125.326 121.223 0.314 0.000 2.343 92 L HA 0.345 4.768 4.340 0.139 0.000 0.278 92 L C 0.085 177.181 176.870 0.376 0.000 0.996 92 L CA -1.171 53.830 54.840 0.267 0.000 0.831 92 L CB 1.374 43.518 42.059 0.142 0.000 1.232 92 L HN 0.353 nan 8.230 nan 0.000 0.413 93 R N 2.024 122.662 120.500 0.232 0.000 2.623 93 R HA 0.328 4.751 4.340 0.139 0.000 0.271 93 R C -0.184 176.123 176.300 0.012 0.000 1.043 93 R CA -0.059 56.018 56.100 -0.038 0.000 1.083 93 R CB 0.769 30.983 30.300 -0.144 0.000 0.974 93 R HN 0.751 nan 8.270 nan 0.000 0.436 94 S N 0.889 116.562 115.700 -0.044 0.000 2.570 94 S HA 0.892 5.445 4.470 0.139 0.000 0.286 94 S C -1.270 173.352 174.600 0.037 0.000 1.099 94 S CA -0.604 57.666 58.200 0.116 0.000 0.913 94 S CB 2.261 65.635 63.200 0.290 0.000 1.085 94 S HN 0.658 nan 8.310 nan 0.000 0.480 95 A N 1.819 124.694 122.820 0.091 0.000 2.437 95 A HA 0.729 5.132 4.320 0.139 0.000 0.293 95 A C -0.885 176.773 177.584 0.124 0.000 1.038 95 A CA -0.802 51.283 52.037 0.080 0.000 0.708 95 A CB 1.103 20.133 19.000 0.049 0.000 1.251 95 A HN 0.988 nan 8.150 nan 0.000 0.409 96 E N 1.551 121.828 120.200 0.127 0.000 2.234 96 E HA 0.663 5.097 4.350 0.139 0.000 0.266 96 E C -1.356 175.323 176.600 0.132 0.000 0.877 96 E CA -0.893 55.576 56.400 0.114 0.000 0.758 96 E CB 2.142 31.903 29.700 0.103 0.000 1.170 96 E HN 0.232 nan 8.360 nan 0.000 0.415 97 V N 2.573 122.565 119.914 0.130 0.000 2.459 97 V HA 0.246 4.449 4.120 0.139 0.000 0.295 97 V C -0.808 175.374 176.094 0.146 0.000 1.029 97 V CA -0.836 61.546 62.300 0.137 0.000 0.874 97 V CB 1.220 33.114 31.823 0.118 0.000 0.985 97 V HN 0.767 nan 8.190 nan 0.000 0.438 98 H N 4.927 124.029 119.070 0.054 0.000 2.511 98 H HA 0.562 5.189 4.556 0.117 0.000 0.328 98 H C -0.845 174.488 175.328 0.009 0.000 1.044 98 H CA -0.614 55.450 56.048 0.027 0.000 1.212 98 H CB 1.013 30.788 29.762 0.023 0.000 1.428 98 H HN 0.576 nan 8.280 nan 0.000 0.483 99 L N 7.129 128.008 121.223 -0.574 0.000 2.278 99 L HA 0.245 4.668 4.340 0.139 0.000 0.287 99 L C 0.160 176.562 176.870 -0.780 0.000 1.072 99 L CA -0.417 54.090 54.840 -0.556 0.000 0.819 99 L CB 0.428 42.085 42.059 -0.669 0.000 1.176 99 L HN 0.616 nan 8.230 nan 0.000 0.435 100 I N 4.187 124.508 120.570 -0.415 0.000 2.598 100 I HA -0.065 4.188 4.170 0.139 0.000 0.284 100 I C 0.889 176.972 176.117 -0.056 0.000 1.140 100 I CA 0.247 61.438 61.300 -0.182 0.000 1.420 100 I CB 0.090 38.094 38.000 0.006 0.000 1.387 100 I HN 0.742 nan 8.210 nan 0.000 0.553 101 E N 2.857 123.055 120.200 -0.003 0.000 2.440 101 E HA -0.263 4.170 4.350 0.139 0.000 0.246 101 E C 0.192 176.805 176.600 0.021 0.000 1.165 101 E CA 0.330 56.752 56.400 0.037 0.000 0.726 101 E CB -0.748 28.994 29.700 0.070 0.000 1.271 101 E HN 0.545 nan 8.360 nan 0.000 0.397 102 R N 1.166 121.589 120.500 -0.128 0.000 2.457 102 R HA 0.287 4.710 4.340 0.139 0.000 0.284 102 R C -0.461 175.792 176.300 -0.078 0.000 1.024 102 R CA -0.124 55.846 56.100 -0.218 0.000 1.025 102 R CB 0.798 30.635 30.300 -0.771 0.000 1.063 102 R HN 0.061 nan 8.270 nan 0.000 0.493 103 Q N 1.782 121.581 119.800 -0.000 0.000 2.310 103 Q HA 0.556 4.980 4.340 0.139 0.000 0.270 103 Q C -0.838 175.182 176.000 0.034 0.000 1.025 103 Q CA -0.777 55.038 55.803 0.021 0.000 0.772 103 Q CB 2.449 31.212 28.738 0.041 0.000 1.253 103 Q HN 0.970 nan 8.270 nan 0.000 0.450 104 G N 1.439 110.257 108.800 0.029 0.000 2.320 104 G HA2 0.106 4.150 3.960 0.139 0.000 0.297 104 G HA3 0.106 4.150 3.960 0.139 0.000 0.297 104 G C -1.388 173.541 174.900 0.048 0.000 1.344 104 G CA -0.906 44.223 45.100 0.048 0.000 0.851 104 G HN 0.610 nan 8.290 nan 0.000 0.567 105 E N 0.041 120.277 120.200 0.060 0.000 2.376 105 E HA 0.451 4.884 4.350 0.139 0.000 0.254 105 E C -0.786 175.835 176.600 0.035 0.000 1.213 105 E CA -0.660 55.766 56.400 0.042 0.000 0.945 105 E CB 0.697 30.426 29.700 0.049 0.000 1.057 105 E HN 0.279 nan 8.360 nan 0.000 0.479 106 D N -0.023 120.347 120.400 -0.050 0.000 2.368 106 D HA 0.054 4.778 4.640 0.139 0.000 0.240 106 D C -0.162 176.049 176.300 -0.149 0.000 1.169 106 D CA 0.203 54.043 54.000 -0.267 0.000 0.906 106 D CB 0.264 40.944 40.800 -0.200 0.000 1.187 106 D HN 0.503 nan 8.370 nan 0.000 0.435 107 F N -1.690 118.118 119.950 -0.238 0.000 2.733 107 F HA 0.324 4.926 4.527 0.125 0.000 0.380 107 F C -0.550 175.158 175.800 -0.153 0.000 1.324 107 F CA -1.243 56.669 58.000 -0.147 0.000 1.178 107 F CB -0.949 37.974 39.000 -0.127 0.000 1.093 107 F HN 0.057 nan 8.300 nan 0.000 0.512 108 Y N 2.063 122.309 120.300 -0.089 0.000 2.683 108 Y HA 0.094 4.732 4.550 0.147 0.000 0.340 108 Y C 1.360 177.292 175.900 0.053 0.000 1.245 108 Y CA 1.028 59.092 58.100 -0.061 0.000 1.485 108 Y CB 0.326 38.728 38.460 -0.096 0.000 1.328 108 Y HN 0.509 nan 8.280 nan 0.000 0.603 109 E N -1.586 118.756 120.200 0.236 0.000 4.071 109 E HA -0.245 4.189 4.350 0.139 0.000 0.355 109 E C -0.392 176.288 176.600 0.134 0.000 0.653 109 E CA 0.703 57.202 56.400 0.166 0.000 1.298 109 E CB -0.654 29.133 29.700 0.145 0.000 1.712 109 E HN 0.623 nan 8.360 nan 0.000 0.416 110 E N 0.506 120.797 120.200 0.152 0.000 2.349 110 E HA 0.312 4.745 4.350 0.139 0.000 0.265 110 E C 0.366 177.021 176.600 0.091 0.000 1.064 110 E CA -0.230 56.237 56.400 0.111 0.000 0.886 110 E CB 0.912 30.684 29.700 0.120 0.000 1.036 110 E HN 0.165 nan 8.360 nan 0.000 0.413 111 I N 2.516 123.114 120.570 0.046 0.000 2.441 111 I HA 0.132 4.385 4.170 0.139 0.000 0.287 111 I C 0.547 176.661 176.117 -0.006 0.000 1.049 111 I CA 0.071 61.392 61.300 0.035 0.000 1.381 111 I CB 0.518 38.528 38.000 0.017 0.000 1.409 111 I HN 0.246 nan 8.210 nan 0.000 0.523 112 M N 6.873 126.479 119.600 0.009 0.000 2.294 112 M HA 0.440 5.004 4.480 0.139 0.000 0.335 112 M C -0.808 175.467 176.300 -0.041 0.000 1.079 112 M CA -0.536 54.741 55.300 -0.039 0.000 0.982 112 M CB 1.133 33.726 32.600 -0.012 0.000 1.651 112 M HN 0.522 nan 8.290 nan 0.000 0.437 113 R N 3.062 123.529 120.500 -0.054 0.000 2.346 113 R HA 0.665 5.088 4.340 0.139 0.000 0.311 113 R C -1.345 175.027 176.300 0.120 0.000 0.983 113 R CA -0.593 55.489 56.100 -0.029 0.000 0.880 113 R CB 1.744 31.907 30.300 -0.228 0.000 1.100 113 R HN 0.496 nan 8.270 nan 0.000 0.453 114 V N 5.119 125.011 119.914 -0.036 0.000 2.604 114 V HA 0.497 4.700 4.120 0.139 0.000 0.305 114 V C -0.144 175.929 176.094 -0.036 0.000 1.043 114 V CA -0.738 61.467 62.300 -0.158 0.000 0.888 114 V CB 2.195 33.530 31.823 -0.814 0.000 0.995 114 V HN 0.659 nan 8.190 nan 0.000 0.429 115 I N 4.169 124.824 120.570 0.142 0.000 2.448 115 I HA 0.355 4.608 4.170 0.139 0.000 0.281 115 I C -0.588 175.568 176.117 0.065 0.000 1.027 115 I CA -0.675 60.672 61.300 0.079 0.000 1.111 115 I CB 1.949 40.022 38.000 0.121 0.000 1.236 115 I HN 0.304 nan 8.210 nan 0.000 0.452 116 V N 7.115 127.054 119.914 0.041 0.000 2.488 116 V HA 0.216 4.419 4.120 0.139 0.000 0.277 116 V C 0.894 176.942 176.094 -0.077 0.000 1.046 116 V CA -0.077 62.234 62.300 0.019 0.000 0.986 116 V CB 1.602 33.510 31.823 0.142 0.000 0.989 116 V HN 0.679 nan 8.190 nan 0.000 0.475 117 L N 3.542 124.527 121.223 -0.397 0.000 2.701 117 L HA 0.564 4.987 4.340 0.139 0.000 0.238 117 L C 0.929 177.146 176.870 -1.087 0.000 1.106 117 L CA 0.556 55.087 54.840 -0.514 0.000 0.898 117 L CB 0.655 42.597 42.059 -0.195 0.000 1.188 117 L HN 0.861 nan 8.230 nan 0.000 0.508 118 G N -1.500 106.222 108.800 -1.797 0.000 2.451 118 G HA2 0.261 4.304 3.960 0.139 0.000 0.292 118 G HA3 0.261 4.304 3.960 0.139 0.000 0.292 118 G C -2.566 171.788 174.900 -0.909 0.000 1.427 118 G CA -0.427 43.644 45.100 -1.716 0.000 0.792 118 G HN -0.258 nan 8.290 nan 0.000 0.498 119 Y N 0.461 120.506 120.300 -0.426 0.000 2.377 119 Y HA 0.689 5.321 4.550 0.136 0.000 0.339 119 Y C 0.954 176.837 175.900 -0.028 0.000 1.011 119 Y CA -0.958 56.953 58.100 -0.315 0.000 1.093 119 Y CB 1.413 39.696 38.460 -0.296 0.000 1.201 119 Y HN 0.392 nan 8.280 nan 0.000 0.455 120 I N 4.011 124.305 120.570 -0.460 0.000 2.681 120 I HA 0.154 4.407 4.170 0.139 0.000 0.247 120 I C 0.072 175.880 176.117 -0.515 0.000 1.091 120 I CA 0.324 61.432 61.300 -0.320 0.000 1.442 120 I CB 0.197 38.078 38.000 -0.199 0.000 1.219 120 I HN 0.567 nan 8.210 nan 0.000 0.451 121 R N 0.675 120.646 120.500 -0.882 0.000 2.728 121 R HA 0.419 4.842 4.340 0.139 0.000 0.274 121 R C -3.187 172.800 176.300 -0.521 0.000 1.032 121 R CA -1.369 54.387 56.100 -0.574 0.000 0.866 121 R CB 1.061 31.210 30.300 -0.251 0.000 1.263 121 R HN -0.269 nan 8.270 nan 0.000 0.475 122 P HA 0.132 nan 4.420 nan 0.000 0.279 122 P C -0.890 176.428 177.300 0.029 0.000 1.276 122 P CA -0.405 62.749 63.100 0.090 0.000 0.801 122 P CB 0.613 32.412 31.700 0.166 0.000 1.127 123 E N -0.108 120.137 120.200 0.075 0.000 2.442 123 E HA 0.106 4.539 4.350 0.139 0.000 0.262 123 E C -0.353 176.278 176.600 0.052 0.000 1.004 123 E CA 0.180 56.618 56.400 0.063 0.000 0.928 123 E CB 0.056 29.809 29.700 0.089 0.000 0.937 123 E HN 0.317 nan 8.360 nan 0.000 0.446 124 L N 3.391 124.640 121.223 0.043 0.000 2.307 124 L HA 0.217 4.640 4.340 0.139 0.000 0.284 124 L C 0.175 177.080 176.870 0.058 0.000 1.023 124 L CA -0.954 53.907 54.840 0.035 0.000 0.810 124 L CB 1.167 43.231 42.059 0.008 0.000 1.231 124 L HN 0.422 nan 8.230 nan 0.000 0.423 125 N N 2.086 120.817 118.700 0.051 0.000 2.301 125 N HA -0.137 4.686 4.740 0.139 0.000 0.267 125 N C -0.454 175.108 175.510 0.086 0.000 1.304 125 N CA 0.232 53.324 53.050 0.070 0.000 0.851 125 N CB 0.215 38.729 38.487 0.044 0.000 1.070 125 N HN 0.366 nan 8.380 nan 0.000 0.483 126 Y N 1.631 121.931 120.300 -0.001 0.000 2.802 126 Y HA 0.027 4.657 4.550 0.135 0.000 0.333 126 Y C 0.729 176.624 175.900 -0.007 0.000 1.244 126 Y CA -0.040 58.056 58.100 -0.006 0.000 1.558 126 Y CB 0.279 38.736 38.460 -0.005 0.000 1.233 126 Y HN 0.597 nan 8.280 nan 0.000 0.547 127 A N 4.821 127.355 122.820 -0.477 0.000 2.616 127 A HA 0.617 5.020 4.320 0.139 0.000 0.294 127 A C 0.589 177.878 177.584 -0.492 0.000 1.091 127 A CA 0.265 52.091 52.037 -0.352 0.000 0.971 127 A CB -0.688 18.198 19.000 -0.190 0.000 1.222 127 A HN 1.609 nan 8.150 nan 0.000 0.521 128 G N -1.269 106.930 108.800 -1.001 0.000 2.570 128 G HA2 0.115 4.158 3.960 0.139 0.000 0.686 128 G HA3 0.115 4.158 3.960 0.139 0.000 0.686 128 G C 0.191 174.785 174.900 -0.509 0.000 1.257 128 G CA -0.217 44.511 45.100 -0.620 0.000 0.846 128 G HN 1.019 nan 8.290 nan 0.000 0.627 129 L N 0.253 121.383 121.223 -0.154 0.000 2.017 129 L HA 0.095 4.518 4.340 0.139 0.000 0.208 129 L C 2.350 179.173 176.870 -0.078 0.000 1.073 129 L CA 3.084 57.906 54.840 -0.030 0.000 0.745 129 L CB -0.651 41.430 42.059 0.038 0.000 0.894 129 L HN 0.659 nan 8.230 nan 0.000 0.432 130 D N -0.309 120.041 120.400 -0.084 0.000 2.104 130 D HA -0.201 4.522 4.640 0.139 0.000 0.194 130 D C 2.165 178.408 176.300 -0.095 0.000 0.994 130 D CA 1.076 55.033 54.000 -0.072 0.000 0.830 130 D CB -0.136 40.630 40.800 -0.057 0.000 0.959 130 D HN 0.177 nan 8.370 nan 0.000 0.452 131 K N 0.419 120.739 120.400 -0.134 0.000 2.057 131 K HA -0.092 4.311 4.320 0.139 0.000 0.206 131 K C 2.094 178.615 176.600 -0.133 0.000 1.050 131 K CA 0.282 56.489 56.287 -0.134 0.000 0.935 131 K CB -0.571 31.826 32.500 -0.170 0.000 0.715 131 K HN 0.149 nan 8.250 nan 0.000 0.439 132 L N 1.530 122.662 121.223 -0.151 0.000 1.989 132 L HA -0.131 4.292 4.340 0.139 0.000 0.211 132 L C 2.154 178.947 176.870 -0.129 0.000 1.071 132 L CA 1.582 56.366 54.840 -0.094 0.000 0.749 132 L CB -0.563 41.495 42.059 -0.002 0.000 0.890 132 L HN 0.118 nan 8.230 nan 0.000 0.431 133 I N -0.359 120.115 120.570 -0.159 0.000 2.208 133 I HA -0.311 3.942 4.170 0.139 0.000 0.245 133 I C 2.564 178.450 176.117 -0.385 0.000 1.097 133 I CA 1.768 62.885 61.300 -0.305 0.000 1.363 133 I CB -0.435 37.424 38.000 -0.235 0.000 1.051 133 I HN 0.503 nan 8.210 nan 0.000 0.413 134 E N 1.108 121.206 120.200 -0.169 0.000 2.077 134 E HA -0.268 4.165 4.350 0.139 0.000 0.193 134 E C 1.697 178.258 176.600 -0.065 0.000 0.989 134 E CA 1.531 57.892 56.400 -0.064 0.000 0.800 134 E CB 0.052 29.733 29.700 -0.031 0.000 0.746 134 E HN 0.385 nan 8.360 nan 0.000 0.452 135 D N 0.383 120.730 120.400 -0.089 0.000 2.144 135 D HA -0.131 4.592 4.640 0.139 0.000 0.199 135 D C 2.061 178.317 176.300 -0.074 0.000 0.984 135 D CA 0.937 54.896 54.000 -0.069 0.000 0.834 135 D CB -0.074 40.687 40.800 -0.065 0.000 0.955 135 D HN 0.333 nan 8.370 nan 0.000 0.465 136 I N 0.575 121.069 120.570 -0.127 0.000 2.252 136 I HA -0.240 4.013 4.170 0.139 0.000 0.245 136 I C 2.279 178.364 176.117 -0.054 0.000 1.102 136 I CA 0.850 62.076 61.300 -0.123 0.000 1.385 136 I CB -0.202 37.675 38.000 -0.205 0.000 1.064 136 I HN 0.053 nan 8.210 nan 0.000 0.414 137 H N 0.381 119.421 119.070 -0.051 0.000 2.387 137 H HA -0.118 4.518 4.556 0.133 0.000 0.299 137 H C 2.428 177.729 175.328 -0.043 0.000 1.090 137 H CA 1.794 57.816 56.048 -0.043 0.000 1.332 137 H CB -0.777 28.962 29.762 -0.039 0.000 1.386 137 H HN 0.263 nan 8.280 nan 0.000 0.516 138 T N 0.958 115.555 114.554 0.071 0.000 2.777 138 T HA -0.109 4.325 4.350 0.139 0.000 0.266 138 T C 1.514 176.198 174.700 -0.026 0.000 1.040 138 T CA 1.316 63.420 62.100 0.007 0.000 1.141 138 T CB -0.167 68.691 68.868 -0.017 0.000 0.868 138 T HN 0.332 nan 8.240 nan 0.000 0.444 139 D N 1.095 121.478 120.400 -0.028 0.000 2.123 139 D HA -0.047 4.676 4.640 0.139 0.000 0.196 139 D C 2.033 178.313 176.300 -0.033 0.000 0.992 139 D CA 0.848 54.823 54.000 -0.043 0.000 0.833 139 D CB -0.345 40.441 40.800 -0.024 0.000 0.954 139 D HN 0.373 nan 8.370 nan 0.000 0.455 140 I N 0.266 120.844 120.570 0.014 0.000 2.202 140 I HA -0.224 4.029 4.170 0.139 0.000 0.242 140 I C 2.628 178.730 176.117 -0.025 0.000 1.091 140 I CA 0.808 62.127 61.300 0.032 0.000 1.368 140 I CB -0.132 37.926 38.000 0.097 0.000 1.058 140 I HN -0.093 nan 8.210 nan 0.000 0.410 141 R N 0.464 120.946 120.500 -0.031 0.000 2.073 141 R HA -0.149 4.274 4.340 0.139 0.000 0.234 141 R C 2.330 178.559 176.300 -0.117 0.000 1.134 141 R CA 1.499 57.563 56.100 -0.060 0.000 0.952 141 R CB -0.220 30.052 30.300 -0.047 0.000 0.850 141 R HN 0.148 nan 8.270 nan 0.000 0.433 142 V N 0.684 120.512 119.914 -0.143 0.000 2.343 142 V HA -0.262 3.942 4.120 0.139 0.000 0.247 142 V C 2.363 178.227 176.094 -0.383 0.000 1.051 142 V CA 1.949 64.110 62.300 -0.231 0.000 1.036 142 V CB -0.691 31.004 31.823 -0.214 0.000 0.654 142 V HN 0.516 nan 8.190 nan 0.000 0.451 143 A N -0.085 122.529 122.820 -0.344 0.000 1.858 143 A HA -0.169 4.234 4.320 0.139 0.000 0.216 143 A C 2.208 179.570 177.584 -0.370 0.000 1.190 143 A CA 1.920 53.680 52.037 -0.461 0.000 0.617 143 A CB -0.596 18.309 19.000 -0.159 0.000 0.827 143 A HN 0.491 nan 8.150 nan 0.000 0.443 144 L N -0.498 120.606 121.223 -0.198 0.000 2.042 144 L HA -0.250 4.173 4.340 0.139 0.000 0.210 144 L C 2.382 179.160 176.870 -0.154 0.000 1.076 144 L CA 1.862 56.625 54.840 -0.127 0.000 0.749 144 L CB -0.811 41.211 42.059 -0.061 0.000 0.893 144 L HN 0.517 nan 8.230 nan 0.000 0.432 145 N N -0.689 117.899 118.700 -0.188 0.000 2.120 145 N HA -0.154 4.669 4.740 0.139 0.000 0.188 145 N C 1.917 177.275 175.510 -0.252 0.000 1.024 145 N CA 1.359 54.303 53.050 -0.177 0.000 0.852 145 N CB -0.029 38.359 38.487 -0.166 0.000 1.003 145 N HN 0.186 nan 8.380 nan 0.000 0.424 146 S N 0.684 116.128 115.700 -0.427 0.000 2.402 146 S HA -0.029 4.525 4.470 0.139 0.000 0.229 146 S C 1.723 175.973 174.600 -0.583 0.000 1.021 146 S CA 0.978 58.807 58.200 -0.618 0.000 0.974 146 S CB -0.051 62.499 63.200 -1.083 0.000 0.800 146 S HN 0.300 nan 8.310 nan 0.000 0.484 147 M N 0.849 120.244 119.600 -0.342 0.000 2.561 147 M HA 0.048 4.611 4.480 0.139 0.000 0.238 147 M C 1.216 177.576 176.300 0.100 0.000 1.131 147 M CA 0.419 55.704 55.300 -0.025 0.000 1.046 147 M CB 0.031 32.653 32.600 0.038 0.000 1.532 147 M HN 0.068 nan 8.290 nan 0.000 0.497 148 D N 0.632 121.033 120.400 0.002 0.000 2.348 148 D HA -0.026 4.698 4.640 0.139 0.000 0.216 148 D C 0.232 176.582 176.300 0.083 0.000 0.970 148 D CA 0.487 54.517 54.000 0.049 0.000 0.889 148 D CB 0.382 41.183 40.800 0.002 0.000 0.912 148 D HN 0.173 nan 8.370 nan 0.000 0.524 149 R N 0.321 120.879 120.500 0.097 0.000 2.389 149 R HA 0.179 4.602 4.340 0.139 0.000 0.295 149 R C -1.604 174.854 176.300 0.263 0.000 1.075 149 R CA -1.335 54.865 56.100 0.168 0.000 1.005 149 R CB 0.646 31.058 30.300 0.187 0.000 0.987 149 R HN 0.031 nan 8.270 nan 0.000 0.452 150 P HA -0.313 nan 4.420 nan 0.000 0.217 150 P C 1.307 178.727 177.300 0.199 0.000 1.158 150 P CA 1.494 64.693 63.100 0.166 0.000 0.887 150 P CB 0.164 31.929 31.700 0.108 0.000 0.792 151 S N -2.569 113.265 115.700 0.224 0.000 2.383 151 S HA -0.204 4.349 4.470 0.139 0.000 0.229 151 S C 1.785 176.532 174.600 0.246 0.000 1.030 151 S CA 1.243 59.545 58.200 0.170 0.000 1.002 151 S CB -0.852 62.407 63.200 0.099 0.000 0.829 151 S HN 0.071 nan 8.310 nan 0.000 0.467 152 Y N 1.729 122.214 120.300 0.308 0.000 2.201 152 Y HA 0.037 4.663 4.550 0.126 0.000 0.292 152 Y C 3.109 179.313 175.900 0.508 0.000 1.119 152 Y CA 1.130 59.481 58.100 0.419 0.000 1.127 152 Y CB -0.901 37.754 38.460 0.326 0.000 1.019 152 Y HN 0.423 nan 8.280 nan 0.000 0.514 153 S N -0.239 115.776 115.700 0.525 0.000 2.419 153 S HA -0.223 4.330 4.470 0.139 0.000 0.235 153 S C 2.090 176.803 174.600 0.188 0.000 1.019 153 S CA 1.214 59.646 58.200 0.386 0.000 0.982 153 S CB -1.093 62.256 63.200 0.248 0.000 0.789 153 S HN 0.513 nan 8.310 nan 0.000 0.490 154 S N 0.659 116.452 115.700 0.156 0.000 2.419 154 S HA -0.131 4.423 4.470 0.139 0.000 0.235 154 S C 1.500 176.039 174.600 -0.103 0.000 1.019 154 S CA 0.811 59.000 58.200 -0.019 0.000 0.982 154 S CB -1.131 62.009 63.200 -0.101 0.000 0.789 154 S HN 0.626 nan 8.310 nan 0.000 0.490 155 Y N 1.849 122.179 120.300 0.050 0.000 2.639 155 Y HA 0.180 4.819 4.550 0.149 0.000 0.297 155 Y C 2.368 178.218 175.900 -0.084 0.000 1.151 155 Y CA 0.716 58.840 58.100 0.040 0.000 1.335 155 Y CB -0.263 38.320 38.460 0.204 0.000 0.994 155 Y HN 0.276 nan 8.280 nan 0.000 0.548 156 K N 0.769 120.985 120.400 -0.306 0.000 2.283 156 K HA -0.109 4.294 4.320 0.139 0.000 0.202 156 K C 0.798 177.363 176.600 -0.058 0.000 1.048 156 K CA 1.059 57.044 56.287 -0.504 0.000 0.948 156 K CB 0.054 32.171 32.500 -0.639 0.000 0.742 156 K HN 0.206 nan 8.250 nan 0.000 0.458 157 K N 0.877 121.262 120.400 -0.025 0.000 2.514 157 K HA 0.056 4.459 4.320 0.139 0.000 0.207 157 K C -0.813 175.795 176.600 0.014 0.000 1.035 157 K CA -0.258 56.034 56.287 0.009 0.000 1.113 157 K CB 0.556 33.027 32.500 -0.048 0.000 0.846 157 K HN 0.115 nan 8.250 nan 0.000 0.491 158 D N 1.256 121.679 120.400 0.038 0.000 2.443 158 D HA -0.011 4.712 4.640 0.139 0.000 0.239 158 D C -1.603 174.676 176.300 -0.036 0.000 1.136 158 D CA -1.499 52.458 54.000 -0.072 0.000 0.879 158 D CB 1.117 41.838 40.800 -0.131 0.000 1.195 158 D HN -0.136 nan 8.370 nan 0.000 0.443 159 P HA -0.118 nan 4.420 nan 0.000 0.218 159 P C 0.919 178.249 177.300 0.051 0.000 1.146 159 P CA 0.643 63.749 63.100 0.010 0.000 0.813 159 P CB 0.002 31.704 31.700 0.004 0.000 0.778 160 F N -0.907 118.927 119.950 -0.194 0.000 2.333 160 F HA -0.060 4.542 4.527 0.124 0.000 0.300 160 F C 1.392 177.109 175.800 -0.139 0.000 1.083 160 F CA 1.081 58.945 58.000 -0.227 0.000 1.395 160 F CB -0.735 38.037 39.000 -0.380 0.000 1.056 160 F HN -0.114 nan 8.300 nan 0.000 0.529 161 F N -0.435 119.503 119.950 -0.021 0.000 2.645 161 F HA 0.132 4.730 4.527 0.119 0.000 0.300 161 F C 1.196 176.923 175.800 -0.121 0.000 1.115 161 F CA -0.864 57.057 58.000 -0.132 0.000 1.355 161 F CB -0.209 38.741 39.000 -0.084 0.000 1.026 161 F HN -0.302 nan 8.300 nan 0.000 0.536 162 K N 0.000 120.434 120.400 0.056 0.000 2.780 162 K HA 0.000 4.403 4.320 0.139 0.000 0.191 162 K CA 0.000 56.296 56.287 0.015 0.000 0.838 162 K CB 0.000 32.504 32.500 0.006 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543