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 1igf_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSNSDGD TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 V N 1.765 121.667 119.914 -0.020 0.000 2.493 2 V HA 0.016 4.136 4.120 0.001 0.000 0.292 2 V C 0.930 177.025 176.094 0.002 0.000 1.016 2 V CA -0.348 61.944 62.300 -0.013 0.000 1.097 2 V CB 0.464 32.283 31.823 -0.006 0.000 0.947 2 V HN 0.478 nan 8.190 nan 0.000 0.479 3 L N 7.149 128.380 121.223 0.014 0.000 2.349 3 L HA 0.461 4.801 4.340 0.001 0.000 0.275 3 L C -0.361 176.533 176.870 0.040 0.000 1.115 3 L CA 0.185 55.043 54.840 0.030 0.000 0.820 3 L CB 1.202 43.280 42.059 0.031 0.000 1.135 3 L HN 0.632 nan 8.230 nan 0.000 0.445 4 M N 5.308 124.941 119.600 0.055 0.000 2.022 4 M HA 0.241 4.722 4.480 0.001 0.000 0.298 4 M C -0.449 175.909 176.300 0.096 0.000 0.909 4 M CA -0.356 54.984 55.300 0.067 0.000 0.914 4 M CB 1.223 33.850 32.600 0.046 0.000 1.486 4 M HN 0.503 nan 8.290 nan 0.000 0.415 5 T N 2.380 116.993 114.554 0.098 0.000 2.780 5 T HA 0.377 4.727 4.350 0.001 0.000 0.294 5 T C 0.048 174.829 174.700 0.136 0.000 0.949 5 T CA -0.310 61.854 62.100 0.106 0.000 1.074 5 T CB 1.503 70.423 68.868 0.087 0.000 0.910 5 T HN 0.516 nan 8.240 nan 0.000 0.501 6 Q N 1.725 121.616 119.800 0.151 0.000 2.306 6 Q HA 0.645 4.986 4.340 0.001 0.000 0.265 6 Q C -0.740 175.349 176.000 0.148 0.000 1.022 6 Q CA -0.728 55.187 55.803 0.188 0.000 0.853 6 Q CB 1.553 30.429 28.738 0.230 0.000 1.327 6 Q HN 0.897 nan 8.270 nan 0.000 0.449 7 T N -0.227 114.414 114.554 0.145 0.000 2.942 7 T HA 0.528 4.878 4.350 0.001 0.000 0.327 7 T C -2.851 171.904 174.700 0.092 0.000 1.360 7 T CA -1.375 60.787 62.100 0.103 0.000 1.055 7 T CB 1.642 70.556 68.868 0.077 0.000 1.261 7 T HN 0.377 nan 8.240 nan 0.000 0.485 8 P HA 0.239 nan 4.420 nan 0.000 0.276 8 P C 1.324 178.665 177.300 0.068 0.000 1.261 8 P CA -0.875 62.259 63.100 0.058 0.000 0.800 8 P CB 0.768 32.490 31.700 0.037 0.000 1.066 9 L N -1.263 119.994 121.223 0.057 0.000 2.042 9 L HA 0.026 4.367 4.340 0.001 0.000 0.210 9 L C 0.580 177.481 176.870 0.051 0.000 1.076 9 L CA 1.901 56.774 54.840 0.055 0.000 0.749 9 L CB -2.453 39.629 42.059 0.038 0.000 0.893 9 L HN 0.205 nan 8.230 nan 0.000 0.432 10 S N -0.183 115.543 115.700 0.043 0.000 2.543 10 S HA 0.638 5.109 4.470 0.001 0.000 0.271 10 S C -0.869 173.756 174.600 0.041 0.000 1.148 10 S CA -0.563 57.665 58.200 0.048 0.000 0.914 10 S CB 2.731 65.957 63.200 0.043 0.000 1.096 10 S HN 0.283 nan 8.310 nan 0.000 0.471 11 L N 4.152 125.399 121.223 0.041 0.000 2.316 11 L HA 0.540 4.881 4.340 0.001 0.000 0.280 11 L C -2.807 174.085 176.870 0.037 0.000 1.006 11 L CA -2.222 52.631 54.840 0.022 0.000 0.836 11 L CB 1.931 43.983 42.059 -0.011 0.000 1.221 11 L HN 0.346 nan 8.230 nan 0.000 0.418 12 P HA 0.190 nan 4.420 nan 0.000 0.273 12 P C -0.836 176.490 177.300 0.045 0.000 1.531 12 P CA -0.030 63.116 63.100 0.077 0.000 1.027 12 P CB 1.299 33.062 31.700 0.105 0.000 1.387 13 V N 3.066 122.994 119.914 0.023 0.000 2.850 13 V HA 0.518 4.639 4.120 0.001 0.000 0.315 13 V C 0.060 176.145 176.094 -0.015 0.000 1.064 13 V CA -0.371 61.923 62.300 -0.009 0.000 0.979 13 V CB 2.113 33.914 31.823 -0.038 0.000 1.039 13 V HN 0.310 nan 8.190 nan 0.000 0.452 14 S N 4.066 119.749 115.700 -0.029 0.000 2.687 14 S HA 0.599 5.069 4.470 0.001 0.000 0.283 14 S C -0.435 174.137 174.600 -0.046 0.000 1.170 14 S CA -0.579 57.596 58.200 -0.042 0.000 1.008 14 S CB 1.277 64.453 63.200 -0.040 0.000 1.026 14 S HN 0.649 nan 8.310 nan 0.000 0.541 15 L N 1.838 123.031 121.223 -0.049 0.000 2.490 15 L HA 0.277 4.617 4.340 0.001 0.000 0.274 15 L C 1.570 178.412 176.870 -0.046 0.000 1.201 15 L CA 0.693 55.505 54.840 -0.046 0.000 0.869 15 L CB -0.267 41.767 42.059 -0.042 0.000 1.123 15 L HN 1.101 nan 8.230 nan 0.000 0.484 16 G N 1.876 110.646 108.800 -0.051 0.000 2.258 16 G HA2 -0.214 3.746 3.960 0.001 0.000 0.233 16 G HA3 -0.214 3.746 3.960 0.001 0.000 0.233 16 G C 0.144 175.009 174.900 -0.058 0.000 1.006 16 G CA -0.209 44.861 45.100 -0.050 0.000 0.620 16 G HN 0.587 nan 8.290 nan 0.000 0.511 17 D N 1.337 121.701 120.400 -0.061 0.000 2.387 17 D HA 0.514 5.155 4.640 0.001 0.000 0.251 17 D C 0.771 177.016 176.300 -0.091 0.000 1.141 17 D CA -0.131 53.829 54.000 -0.066 0.000 0.987 17 D CB 0.595 41.362 40.800 -0.055 0.000 1.116 17 D HN 0.465 nan 8.370 nan 0.000 0.491 18 Q N -0.168 119.577 119.800 -0.092 0.000 2.230 18 Q HA 0.683 5.023 4.340 0.001 0.000 0.248 18 Q C -1.063 174.864 176.000 -0.121 0.000 0.915 18 Q CA -0.967 54.766 55.803 -0.117 0.000 0.900 18 Q CB 1.485 30.164 28.738 -0.099 0.000 1.229 18 Q HN 0.344 nan 8.270 nan 0.000 0.439 19 A N 1.361 124.085 122.820 -0.160 0.000 2.449 19 A HA 0.723 5.044 4.320 0.001 0.000 0.302 19 A C -1.051 176.419 177.584 -0.190 0.000 1.048 19 A CA -0.621 51.319 52.037 -0.162 0.000 0.708 19 A CB 1.687 20.575 19.000 -0.186 0.000 1.274 19 A HN 0.690 nan 8.150 nan 0.000 0.410 20 S N 1.005 116.611 115.700 -0.155 0.000 2.547 20 S HA 0.700 5.171 4.470 0.001 0.000 0.281 20 S C -0.815 173.700 174.600 -0.141 0.000 1.118 20 S CA -0.341 57.760 58.200 -0.165 0.000 0.947 20 S CB 1.227 64.361 63.200 -0.110 0.000 1.053 20 S HN 0.578 nan 8.310 nan 0.000 0.482 21 I N 2.557 123.011 120.570 -0.193 0.000 2.474 21 I HA 0.497 4.668 4.170 0.001 0.000 0.294 21 I C -0.086 176.018 176.117 -0.022 0.000 1.005 21 I CA -0.400 60.828 61.300 -0.120 0.000 1.113 21 I CB 2.084 39.948 38.000 -0.226 0.000 1.289 21 I HN 0.701 nan 8.210 nan 0.000 0.436 22 S N 4.235 120.010 115.700 0.124 0.000 2.536 22 S HA 0.716 5.187 4.470 0.001 0.000 0.298 22 S C -0.889 173.916 174.600 0.343 0.000 1.083 22 S CA -0.801 57.535 58.200 0.226 0.000 0.995 22 S CB 2.091 65.369 63.200 0.129 0.000 1.058 22 S HN 0.760 nan 8.310 nan 0.000 0.488 23 c N 2.164 121.009 118.600 0.409 0.000 2.608 23 c HA 0.797 5.368 4.570 0.001 0.000 0.325 23 c C -1.150 173.108 174.090 0.280 0.000 1.147 23 c CA -0.349 56.185 56.329 0.343 0.000 1.359 23 c CB 0.751 43.462 42.510 0.335 0.000 1.912 23 c HN 1.092 nan 8.230 nan 0.000 0.466 24 R N 3.071 123.689 120.500 0.198 0.000 2.628 24 R HA 0.636 4.977 4.340 0.001 0.000 0.288 24 R C -0.591 175.795 176.300 0.142 0.000 0.980 24 R CA -0.158 56.042 56.100 0.167 0.000 0.891 24 R CB 2.309 32.674 30.300 0.108 0.000 1.188 24 R HN 0.874 nan 8.270 nan 0.000 0.450 25 S N 1.322 117.117 115.700 0.158 0.000 2.508 25 S HA 0.121 4.592 4.470 0.001 0.000 0.284 25 S C 0.552 175.199 174.600 0.078 0.000 1.192 25 S CA -1.014 57.254 58.200 0.113 0.000 1.070 25 S CB 1.144 64.436 63.200 0.153 0.000 1.004 25 S HN 0.754 nan 8.310 nan 0.000 0.493 26 N N 1.246 119.977 118.700 0.050 0.000 2.413 26 N HA 0.015 4.756 4.740 0.001 0.000 0.207 26 N C 0.268 175.791 175.510 0.022 0.000 1.206 26 N CA 0.159 53.230 53.050 0.034 0.000 0.832 26 N CB -0.375 38.127 38.487 0.024 0.000 1.037 26 N HN 0.670 nan 8.380 nan 0.000 0.467 27 S N -1.344 114.390 115.700 0.056 0.000 2.067 27 S HA -0.105 4.365 4.470 0.001 0.000 0.249 27 S C 0.886 175.508 174.600 0.037 0.000 0.916 27 S CA 0.060 58.288 58.200 0.046 0.000 1.458 27 S CB -0.446 62.782 63.200 0.048 0.000 1.037 27 S HN 0.340 nan 8.310 nan 0.000 0.483 28 D N 2.684 123.109 120.400 0.042 0.000 2.311 28 D HA 0.123 4.763 4.640 0.001 0.000 0.212 28 D C 1.373 177.689 176.300 0.028 0.000 0.972 28 D CA 1.946 55.970 54.000 0.041 0.000 0.887 28 D CB -0.490 40.348 40.800 0.062 0.000 0.915 28 D HN 0.712 nan 8.370 nan 0.000 0.497 29 G N -0.888 107.922 108.800 0.017 0.000 4.172 29 G HA2 -0.081 3.880 3.960 0.001 0.000 0.204 29 G HA3 -0.081 3.880 3.960 0.001 0.000 0.204 29 G C -0.185 174.705 174.900 -0.016 0.000 1.256 29 G CA 0.255 45.355 45.100 -0.000 0.000 0.886 29 G HN 0.429 nan 8.290 nan 0.000 0.344 30 D N -0.977 119.401 120.400 -0.038 0.000 2.827 30 D HA 0.345 4.986 4.640 0.001 0.000 0.336 30 D C -0.668 175.581 176.300 -0.086 0.000 1.374 30 D CA 0.074 54.045 54.000 -0.050 0.000 0.794 30 D CB 0.636 41.396 40.800 -0.067 0.000 1.364 30 D HN 0.128 nan 8.370 nan 0.000 0.464 31 T N 0.765 115.282 114.554 -0.062 0.000 2.932 31 T HA 0.169 4.519 4.350 0.001 0.000 0.312 31 T C -0.347 174.270 174.700 -0.138 0.000 1.071 31 T CA 0.560 62.631 62.100 -0.049 0.000 1.128 31 T CB -0.013 68.867 68.868 0.020 0.000 0.984 31 T HN 0.165 nan 8.240 nan 0.000 0.549 32 Y N 2.051 122.249 120.300 -0.170 0.000 2.748 32 Y HA 0.394 4.945 4.550 0.001 0.000 0.359 32 Y C -0.162 175.573 175.900 -0.276 0.000 1.030 32 Y CA -0.867 57.145 58.100 -0.147 0.000 1.169 32 Y CB 0.593 38.997 38.460 -0.094 0.000 1.127 32 Y HN 0.354 nan 8.280 nan 0.000 0.644 33 L N 2.763 123.832 121.223 -0.258 0.000 2.287 33 L HA 0.600 4.941 4.340 0.001 0.000 0.287 33 L C -0.711 175.946 176.870 -0.355 0.000 1.022 33 L CA -0.338 54.190 54.840 -0.519 0.000 0.814 33 L CB 1.402 42.826 42.059 -1.058 0.000 1.217 33 L HN 0.477 nan 8.230 nan 0.000 0.420 34 E N 3.823 123.822 120.200 -0.336 0.000 2.264 34 E HA 0.554 4.905 4.350 0.001 0.000 0.260 34 E C -1.774 174.518 176.600 -0.513 0.000 0.961 34 E CA 0.000 56.227 56.400 -0.289 0.000 0.834 34 E CB 1.642 31.230 29.700 -0.186 0.000 1.230 34 E HN 0.485 nan 8.360 nan 0.000 0.412 35 W N 0.962 122.147 121.300 -0.191 0.000 2.830 35 W HA 0.418 5.078 4.660 0.001 0.000 0.335 35 W C -1.267 175.144 176.519 -0.180 0.000 1.043 35 W CA -0.529 56.800 57.345 -0.028 0.000 1.239 35 W CB 1.020 30.532 29.460 0.086 0.000 1.378 35 W HN 0.390 nan 8.180 nan 0.000 0.456 36 Y N 3.499 124.037 120.300 0.396 0.000 2.429 36 Y HA 0.613 5.163 4.550 0.001 0.000 0.342 36 Y C -0.273 175.724 175.900 0.162 0.000 1.004 36 Y CA -1.250 56.989 58.100 0.230 0.000 1.075 36 Y CB 1.652 40.258 38.460 0.243 0.000 1.214 36 Y HN 0.206 nan 8.280 nan 0.000 0.455 37 L N 3.316 124.608 121.223 0.114 0.000 2.329 37 L HA 0.537 4.878 4.340 0.001 0.000 0.279 37 L C -0.828 175.976 176.870 -0.109 0.000 1.014 37 L CA -0.586 54.098 54.840 -0.260 0.000 0.814 37 L CB 1.810 43.638 42.059 -0.386 0.000 1.257 37 L HN 0.734 nan 8.230 nan 0.000 0.424 38 Q N 4.474 124.182 119.800 -0.154 0.000 2.523 38 Q HA 0.333 4.674 4.340 0.001 0.000 0.251 38 Q C -1.007 174.947 176.000 -0.078 0.000 1.033 38 Q CA -0.541 55.234 55.803 -0.047 0.000 0.746 38 Q CB 0.755 29.536 28.738 0.071 0.000 1.189 38 Q HN 0.627 nan 8.270 nan 0.000 0.508 39 K N 3.344 123.704 120.400 -0.067 0.000 2.355 39 K HA 0.217 4.538 4.320 0.001 0.000 0.270 39 K C -2.266 174.323 176.600 -0.020 0.000 1.003 39 K CA -1.425 54.837 56.287 -0.041 0.000 0.957 39 K CB 0.435 32.922 32.500 -0.022 0.000 0.939 39 K HN 0.445 nan 8.250 nan 0.000 0.482 40 P HA -0.000 nan 4.420 nan 0.000 0.276 40 P C 0.282 177.582 177.300 -0.001 0.000 1.243 40 P CA 0.270 63.370 63.100 -0.001 0.000 0.768 40 P CB 0.651 32.353 31.700 0.003 0.000 0.856 41 G N 2.085 110.886 108.800 0.001 0.000 2.147 41 G HA2 -0.202 3.758 3.960 0.001 0.000 0.244 41 G HA3 -0.202 3.758 3.960 0.001 0.000 0.244 41 G C -0.145 174.751 174.900 -0.007 0.000 1.005 41 G CA -0.181 44.918 45.100 -0.002 0.000 0.713 41 G HN 0.655 nan 8.290 nan 0.000 0.515 42 Q N -0.565 119.230 119.800 -0.009 0.000 2.495 42 Q HA 0.632 4.973 4.340 0.001 0.000 0.287 42 Q C -0.075 175.913 176.000 -0.020 0.000 1.078 42 Q CA -0.396 55.399 55.803 -0.014 0.000 0.793 42 Q CB 1.970 30.701 28.738 -0.012 0.000 1.459 42 Q HN 0.471 nan 8.270 nan 0.000 0.422 43 S N 0.517 116.200 115.700 -0.029 0.000 2.601 43 S HA 0.498 4.968 4.470 0.001 0.000 0.271 43 S C -2.423 172.151 174.600 -0.044 0.000 1.305 43 S CA -1.196 56.975 58.200 -0.048 0.000 1.022 43 S CB 0.329 63.493 63.200 -0.060 0.000 0.940 43 S HN 0.292 nan 8.310 nan 0.000 0.525 44 P HA 0.332 nan 4.420 nan 0.000 0.268 44 P C -0.871 176.425 177.300 -0.007 0.000 1.208 44 P CA -0.281 62.804 63.100 -0.026 0.000 0.777 44 P CB 0.319 31.959 31.700 -0.099 0.000 0.875 45 K N 1.117 121.567 120.400 0.083 0.000 2.468 45 K HA 0.445 4.766 4.320 0.001 0.000 0.252 45 K C -1.141 175.561 176.600 0.169 0.000 0.932 45 K CA -0.885 55.447 56.287 0.076 0.000 0.794 45 K CB 1.420 33.933 32.500 0.021 0.000 1.241 45 K HN 0.213 nan 8.250 nan 0.000 0.428 46 L N 4.512 125.756 121.223 0.035 0.000 2.500 46 L HA 0.107 4.448 4.340 0.001 0.000 0.272 46 L C 0.051 176.856 176.870 -0.107 0.000 1.149 46 L CA 0.659 55.386 54.840 -0.188 0.000 0.897 46 L CB -0.072 41.688 42.059 -0.497 0.000 1.178 46 L HN 0.761 nan 8.230 nan 0.000 0.473 47 L N 5.204 126.392 121.223 -0.059 0.000 2.200 47 L HA 0.253 4.594 4.340 0.001 0.000 0.200 47 L C 0.351 177.279 176.870 0.098 0.000 1.072 47 L CA 0.400 55.229 54.840 -0.019 0.000 0.787 47 L CB 0.022 42.022 42.059 -0.100 0.000 0.957 47 L HN 0.459 nan 8.230 nan 0.000 0.459 48 I N -0.703 119.942 120.570 0.123 0.000 2.533 48 I HA 0.254 4.424 4.170 0.001 0.000 0.290 48 I C -1.233 174.959 176.117 0.125 0.000 1.056 48 I CA -0.622 60.769 61.300 0.152 0.000 1.057 48 I CB 2.219 40.370 38.000 0.251 0.000 1.240 48 I HN -0.034 nan 8.210 nan 0.000 0.423 49 Y N 4.179 124.512 120.300 0.055 0.000 2.536 49 Y HA 0.587 5.137 4.550 0.001 0.000 0.347 49 Y C -0.044 175.867 175.900 0.019 0.000 1.000 49 Y CA -1.765 56.344 58.100 0.015 0.000 1.051 49 Y CB 1.224 39.710 38.460 0.043 0.000 1.259 49 Y HN 0.473 nan 8.280 nan 0.000 0.468 50 K N 2.514 122.931 120.400 0.028 0.000 3.148 50 K HA -0.263 4.057 4.320 0.001 0.000 0.267 50 K C 0.737 177.264 176.600 -0.122 0.000 0.996 50 K CA 0.869 57.095 56.287 -0.102 0.000 0.737 50 K CB -1.387 31.043 32.500 -0.116 0.000 1.308 50 K HN 1.122 nan 8.250 nan 0.000 0.470 51 V N -1.691 118.183 119.914 -0.066 0.000 0.529 51 V HA -0.483 3.638 4.120 0.001 0.000 0.082 51 V C 1.639 177.781 176.094 0.080 0.000 2.584 51 V CA 3.028 65.363 62.300 0.058 0.000 3.693 51 V CB -0.682 31.216 31.823 0.125 0.000 1.071 51 V HN 0.686 nan 8.190 nan 0.000 1.067 52 S N -0.876 114.809 115.700 -0.025 0.000 2.499 52 S HA 0.210 4.681 4.470 0.001 0.000 0.225 52 S C 0.583 175.128 174.600 -0.093 0.000 1.050 52 S CA 0.405 58.589 58.200 -0.026 0.000 0.928 52 S CB 0.040 63.222 63.200 -0.030 0.000 0.803 52 S HN 0.813 nan 8.310 nan 0.000 0.506 53 N N 2.663 121.200 118.700 -0.272 0.000 2.434 53 N HA 0.263 5.003 4.740 0.001 0.000 0.272 53 N C -0.711 174.626 175.510 -0.288 0.000 1.040 53 N CA -0.125 52.713 53.050 -0.353 0.000 0.956 53 N CB 1.069 39.171 38.487 -0.641 0.000 1.108 53 N HN 0.214 nan 8.380 nan 0.000 0.481 54 R N 1.219 121.696 120.500 -0.038 0.000 2.390 54 R HA 0.184 4.525 4.340 0.001 0.000 0.291 54 R C 0.188 176.656 176.300 0.280 0.000 1.070 54 R CA -0.464 55.703 56.100 0.112 0.000 1.014 54 R CB 0.631 30.993 30.300 0.103 0.000 1.007 54 R HN 0.457 nan 8.270 nan 0.000 0.466 55 F N 1.449 121.520 119.950 0.201 0.000 2.480 55 F HA -0.003 4.525 4.527 0.001 0.000 0.319 55 F C 0.588 176.455 175.800 0.112 0.000 1.230 55 F CA -0.098 58.031 58.000 0.216 0.000 1.285 55 F CB 0.697 39.782 39.000 0.141 0.000 1.208 55 F HN 0.535 nan 8.300 nan 0.000 0.579 56 S N 1.616 117.024 115.700 -0.488 0.000 2.549 56 S HA 0.483 4.953 4.470 0.001 0.000 0.283 56 S C 0.697 175.236 174.600 -0.101 0.000 1.320 56 S CA -0.124 57.901 58.200 -0.291 0.000 1.058 56 S CB 0.714 63.656 63.200 -0.431 0.000 0.882 56 S HN 1.618 nan 8.310 nan 0.000 0.498 57 G N 1.435 110.223 108.800 -0.020 0.000 2.611 57 G HA2 -0.264 3.697 3.960 0.001 0.000 0.208 57 G HA3 -0.264 3.697 3.960 0.001 0.000 0.208 57 G C 0.054 174.986 174.900 0.054 0.000 1.201 57 G CA -0.328 44.789 45.100 0.028 0.000 0.739 57 G HN 1.318 nan 8.290 nan 0.000 0.528 58 V N 5.043 125.000 119.914 0.071 0.000 2.625 58 V HA 0.321 4.442 4.120 0.001 0.000 0.305 58 V C -0.828 175.329 176.094 0.105 0.000 1.055 58 V CA 0.451 62.783 62.300 0.053 0.000 1.209 58 V CB 0.472 32.326 31.823 0.051 0.000 0.877 58 V HN 0.559 nan 8.190 nan 0.000 0.489 59 P HA 0.289 nan 4.420 nan 0.000 0.287 59 P C -1.075 176.353 177.300 0.213 0.000 1.270 59 P CA -0.733 62.474 63.100 0.178 0.000 0.844 59 P CB 1.060 32.864 31.700 0.173 0.000 1.068 60 D N 2.592 123.066 120.400 0.122 0.000 2.346 60 D HA 0.131 4.772 4.640 0.001 0.000 0.260 60 D C 0.669 177.005 176.300 0.060 0.000 1.252 60 D CA -0.194 53.859 54.000 0.088 0.000 0.895 60 D CB 1.240 42.069 40.800 0.048 0.000 1.097 60 D HN 0.510 nan 8.370 nan 0.000 0.489 61 R N 0.661 121.188 120.500 0.045 0.000 1.778 61 R HA -0.015 4.325 4.340 0.001 0.000 0.029 61 R C -0.309 175.879 176.300 -0.185 0.000 0.821 61 R CA -0.371 55.674 56.100 -0.092 0.000 3.483 61 R CB -0.354 29.868 30.300 -0.129 0.000 0.790 61 R HN 0.272 nan 8.270 nan 0.000 0.574 62 F N 2.199 122.139 119.950 -0.017 0.000 2.438 62 F HA 0.374 4.902 4.527 0.001 0.000 0.356 62 F C -0.029 175.744 175.800 -0.045 0.000 1.099 62 F CA 0.394 58.373 58.000 -0.035 0.000 1.185 62 F CB 1.703 40.712 39.000 0.016 0.000 1.115 62 F HN -0.145 nan 8.300 nan 0.000 0.526 63 S N 1.655 117.388 115.700 0.054 0.000 2.619 63 S HA 0.673 5.143 4.470 0.001 0.000 0.280 63 S C -0.002 174.586 174.600 -0.019 0.000 1.150 63 S CA -0.978 57.233 58.200 0.018 0.000 0.978 63 S CB 1.654 64.844 63.200 -0.017 0.000 1.041 63 S HN 0.857 nan 8.310 nan 0.000 0.485 64 G N 0.976 109.798 108.800 0.036 0.000 2.521 64 G HA2 0.813 4.774 3.960 0.001 0.000 0.323 64 G HA3 0.813 4.774 3.960 0.001 0.000 0.323 64 G C -0.633 174.354 174.900 0.146 0.000 1.211 64 G CA -0.581 44.580 45.100 0.103 0.000 0.979 64 G HN 0.719 nan 8.290 nan 0.000 0.490 65 S N -2.561 113.296 115.700 0.263 0.000 2.688 65 S HA 0.691 5.162 4.470 0.001 0.000 0.266 65 S C 0.053 174.824 174.600 0.284 0.000 1.061 65 S CA 0.645 58.969 58.200 0.208 0.000 0.844 65 S CB 0.902 64.161 63.200 0.097 0.000 1.103 65 S HN 2.490 nan 8.310 nan 0.000 0.471 66 G N 1.033 109.900 108.800 0.112 0.000 2.428 66 G HA2 0.388 4.348 3.960 0.001 0.000 0.202 66 G HA3 0.388 4.348 3.960 0.001 0.000 0.202 66 G C -0.731 174.108 174.900 -0.101 0.000 1.247 66 G CA 0.453 45.489 45.100 -0.107 0.000 1.020 66 G HN 2.159 nan 8.290 nan 0.000 0.529 67 S N -2.296 113.138 115.700 -0.443 0.000 2.622 67 S HA 0.708 5.179 4.470 0.001 0.000 0.275 67 S C 1.312 175.740 174.600 -0.287 0.000 1.112 67 S CA 0.667 58.794 58.200 -0.122 0.000 0.837 67 S CB 1.052 64.231 63.200 -0.035 0.000 1.082 67 S HN 3.000 nan 8.310 nan 0.000 0.456 68 G N 1.639 110.493 108.800 0.090 0.000 4.982 68 G HA2 -0.399 3.562 3.960 0.001 0.000 0.351 68 G HA3 -0.399 3.562 3.960 0.001 0.000 0.351 68 G C 0.895 175.836 174.900 0.069 0.000 1.462 68 G CA 1.771 46.917 45.100 0.078 0.000 1.248 68 G HN 1.651 nan 8.290 nan 0.000 0.842 69 T N 0.031 114.479 114.554 -0.177 0.000 2.980 69 T HA 0.239 4.589 4.350 0.001 0.000 0.252 69 T C 0.302 174.882 174.700 -0.199 0.000 0.962 69 T CA 0.638 62.704 62.100 -0.056 0.000 0.932 69 T CB 0.437 69.300 68.868 -0.008 0.000 1.188 69 T HN 0.676 nan 8.240 nan 0.000 0.500 70 D N 0.363 120.486 120.400 -0.462 0.000 2.177 70 D HA 0.387 5.027 4.640 0.001 0.000 0.247 70 D C -1.465 174.429 176.300 -0.678 0.000 1.063 70 D CA -0.149 53.656 54.000 -0.325 0.000 0.867 70 D CB 0.853 41.541 40.800 -0.187 0.000 1.168 70 D HN 0.021 nan 8.370 nan 0.000 0.445 71 F N 0.901 120.934 119.950 0.138 0.000 2.578 71 F HA 0.335 4.862 4.527 0.001 0.000 0.311 71 F C 0.372 176.378 175.800 0.343 0.000 1.094 71 F CA -0.524 57.612 58.000 0.227 0.000 0.923 71 F CB 2.569 41.685 39.000 0.193 0.000 1.230 71 F HN 0.083 nan 8.300 nan 0.000 0.450 72 T N 3.270 118.104 114.554 0.467 0.000 2.916 72 T HA 0.736 5.086 4.350 0.001 0.000 0.292 72 T C -1.906 172.776 174.700 -0.030 0.000 1.055 72 T CA -0.596 61.631 62.100 0.211 0.000 1.009 72 T CB 2.066 70.983 68.868 0.082 0.000 1.118 72 T HN 0.442 nan 8.240 nan 0.000 0.497 73 L N 2.270 123.245 121.223 -0.415 0.000 2.438 73 L HA 0.648 4.988 4.340 0.001 0.000 0.270 73 L C -1.444 175.178 176.870 -0.413 0.000 0.972 73 L CA -0.386 54.055 54.840 -0.665 0.000 0.831 73 L CB 1.491 42.727 42.059 -1.372 0.000 1.273 73 L HN 0.498 nan 8.230 nan 0.000 0.405 74 K N 6.134 126.364 120.400 -0.284 0.000 2.376 74 K HA 0.638 4.958 4.320 0.001 0.000 0.257 74 K C -1.210 175.222 176.600 -0.281 0.000 0.939 74 K CA -0.441 55.702 56.287 -0.239 0.000 0.809 74 K CB 2.112 34.519 32.500 -0.155 0.000 1.121 74 K HN 0.529 nan 8.250 nan 0.000 0.425 75 I N 2.799 123.155 120.570 -0.358 0.000 2.312 75 I HA 0.039 4.209 4.170 0.001 0.000 0.290 75 I C 1.362 177.272 176.117 -0.345 0.000 1.008 75 I CA -0.261 60.726 61.300 -0.522 0.000 1.226 75 I CB 1.650 39.277 38.000 -0.623 0.000 1.371 75 I HN 0.765 nan 8.210 nan 0.000 0.468 76 S N 6.363 121.886 115.700 -0.295 0.000 2.357 76 S HA -0.021 4.450 4.470 0.001 0.000 0.221 76 S C 0.798 175.302 174.600 -0.160 0.000 1.031 76 S CA 0.427 58.516 58.200 -0.186 0.000 0.982 76 S CB -0.020 63.097 63.200 -0.138 0.000 0.853 76 S HN 0.763 nan 8.310 nan 0.000 0.458 77 R N 0.522 120.922 120.500 -0.168 0.000 2.605 77 R HA 0.544 4.884 4.340 0.001 0.000 0.291 77 R C -1.842 174.382 176.300 -0.126 0.000 1.226 77 R CA -0.621 55.406 56.100 -0.121 0.000 0.981 77 R CB 0.789 31.039 30.300 -0.083 0.000 1.215 77 R HN 0.069 nan 8.270 nan 0.000 0.428 78 V N 2.965 122.806 119.914 -0.121 0.000 2.529 78 V HA 0.062 4.182 4.120 0.001 0.000 0.292 78 V C 0.677 176.736 176.094 -0.059 0.000 1.028 78 V CA 0.375 62.611 62.300 -0.106 0.000 1.074 78 V CB 0.817 32.584 31.823 -0.093 0.000 0.958 78 V HN 0.694 nan 8.190 nan 0.000 0.481 79 E N 2.556 122.735 120.200 -0.034 0.000 2.232 79 E HA 0.565 4.916 4.350 0.001 0.000 0.265 79 E C 0.950 177.557 176.600 0.012 0.000 1.001 79 E CA -0.227 56.170 56.400 -0.005 0.000 0.870 79 E CB 1.634 31.344 29.700 0.017 0.000 1.175 79 E HN 0.691 nan 8.360 nan 0.000 0.407 80 A N 1.863 124.687 122.820 0.008 0.000 2.070 80 A HA -0.152 4.168 4.320 0.001 0.000 0.220 80 A C 0.673 178.273 177.584 0.027 0.000 1.159 80 A CA 1.284 53.325 52.037 0.006 0.000 0.656 80 A CB -0.318 18.678 19.000 -0.005 0.000 0.800 80 A HN 0.510 nan 8.150 nan 0.000 0.453 81 E N 0.550 120.778 120.200 0.046 0.000 2.434 81 E HA 0.266 4.616 4.350 0.001 0.000 0.243 81 E C -0.634 176.032 176.600 0.110 0.000 1.250 81 E CA -0.069 56.367 56.400 0.061 0.000 1.568 81 E CB 0.223 29.953 29.700 0.051 0.000 1.435 81 E HN 0.352 nan 8.360 nan 0.000 0.432 82 D N 0.003 120.481 120.400 0.130 0.000 2.449 82 D HA 0.044 4.685 4.640 0.001 0.000 0.210 82 D C 0.524 176.966 176.300 0.236 0.000 1.094 82 D CA -0.258 53.882 54.000 0.233 0.000 0.846 82 D CB 0.447 41.385 40.800 0.231 0.000 1.003 82 D HN 0.267 nan 8.370 nan 0.000 0.504 83 L N 1.362 122.669 121.223 0.140 0.000 2.706 83 L HA 0.208 4.548 4.340 0.001 0.000 0.282 83 L C 0.615 177.529 176.870 0.073 0.000 1.219 83 L CA 0.722 55.627 54.840 0.109 0.000 0.935 83 L CB -0.208 41.883 42.059 0.053 0.000 1.204 83 L HN 0.195 nan 8.230 nan 0.000 0.491 84 G N 3.328 112.171 108.800 0.071 0.000 2.317 84 G HA2 0.320 4.281 3.960 0.001 0.000 0.293 84 G HA3 0.320 4.281 3.960 0.001 0.000 0.293 84 G C -1.915 172.953 174.900 -0.054 0.000 1.287 84 G CA -0.531 44.544 45.100 -0.042 0.000 0.850 84 G HN 0.426 nan 8.290 nan 0.000 0.515 85 V N 0.482 120.279 119.914 -0.195 0.000 2.495 85 V HA 0.569 4.690 4.120 0.001 0.000 0.298 85 V C -1.114 174.734 176.094 -0.411 0.000 1.031 85 V CA -0.711 61.452 62.300 -0.227 0.000 0.871 85 V CB 1.272 32.898 31.823 -0.328 0.000 0.988 85 V HN 0.584 nan 8.190 nan 0.000 0.432 86 Y N 3.914 124.126 120.300 -0.147 0.000 2.320 86 Y HA 0.598 5.149 4.550 0.001 0.000 0.334 86 Y C -0.452 175.478 175.900 0.049 0.000 1.055 86 Y CA -0.413 57.719 58.100 0.052 0.000 1.143 86 Y CB 1.153 39.710 38.460 0.162 0.000 1.193 86 Y HN 0.529 nan 8.280 nan 0.000 0.477 87 Y N 1.971 122.564 120.300 0.489 0.000 2.350 87 Y HA 0.459 5.010 4.550 0.001 0.000 0.338 87 Y C 0.170 176.344 175.900 0.458 0.000 0.961 87 Y CA -1.587 56.789 58.100 0.460 0.000 1.100 87 Y CB 0.955 39.684 38.460 0.447 0.000 1.179 87 Y HN 0.705 nan 8.280 nan 0.000 0.454 88 c N 1.851 120.638 118.600 0.311 0.000 2.422 88 c HA 0.806 5.377 4.570 0.001 0.000 0.364 88 c C -0.393 173.671 174.090 -0.043 0.000 1.251 88 c CA -1.048 55.034 56.329 -0.412 0.000 2.441 88 c CB 0.196 42.032 42.510 -1.123 0.000 2.393 88 c HN 0.802 nan 8.230 nan 0.000 0.606 89 F N 1.331 121.030 119.950 -0.420 0.000 2.645 89 F HA 0.644 5.172 4.527 0.001 0.000 0.310 89 F C -1.322 174.232 175.800 -0.412 0.000 1.102 89 F CA -0.545 57.206 58.000 -0.416 0.000 0.952 89 F CB 1.814 40.526 39.000 -0.481 0.000 1.326 89 F HN 0.818 nan 8.300 nan 0.000 0.456 90 Q N 2.085 121.082 119.800 -1.338 0.000 2.304 90 Q HA 0.640 4.981 4.340 0.001 0.000 0.270 90 Q C -0.695 174.460 176.000 -1.408 0.000 1.035 90 Q CA -0.532 54.650 55.803 -1.036 0.000 0.781 90 Q CB 1.714 30.115 28.738 -0.561 0.000 1.261 90 Q HN 0.852 nan 8.270 nan 0.000 0.444 91 G N 0.942 109.259 108.800 -0.806 0.000 2.944 91 G HA2 -0.012 3.948 3.960 0.001 0.000 0.220 91 G HA3 -0.012 3.948 3.960 0.001 0.000 0.220 91 G C 0.942 175.588 174.900 -0.422 0.000 1.100 91 G CA 0.286 45.073 45.100 -0.521 0.000 0.780 91 G HN 0.735 nan 8.290 nan 0.000 0.539 92 S N 0.074 115.546 115.700 -0.380 0.000 2.507 92 S HA 0.040 4.511 4.470 0.001 0.000 0.235 92 S C 0.540 174.807 174.600 -0.555 0.000 0.988 92 S CA 0.258 58.207 58.200 -0.419 0.000 0.944 92 S CB -0.168 62.816 63.200 -0.360 0.000 0.762 92 S HN 0.290 nan 8.310 nan 0.000 0.526 93 H N 0.513 119.487 119.070 -0.160 0.000 2.924 93 H HA 0.419 4.975 4.556 0.001 0.000 0.333 93 H C -0.946 174.313 175.328 -0.114 0.000 0.979 93 H CA -0.964 55.016 56.048 -0.113 0.000 1.326 93 H CB 1.583 31.293 29.762 -0.087 0.000 1.600 93 H HN -0.002 nan 8.280 nan 0.000 0.520 94 V N 6.242 126.175 119.914 0.032 0.000 2.599 94 V HA 0.019 4.140 4.120 0.001 0.000 0.300 94 V C -1.322 174.774 176.094 0.003 0.000 1.034 94 V CA -0.739 61.559 62.300 -0.002 0.000 1.115 94 V CB 0.053 31.874 31.823 -0.003 0.000 0.934 94 V HN 0.622 nan 8.190 nan 0.000 0.485 95 P HA 0.399 nan 4.420 nan 0.000 0.284 95 P C -2.814 174.472 177.300 -0.023 0.000 1.253 95 P CA -1.902 61.197 63.100 -0.002 0.000 0.800 95 P CB 0.690 32.398 31.700 0.014 0.000 0.961 96 P HA 0.157 nan 4.420 nan 0.000 0.268 96 P C -0.508 176.730 177.300 -0.103 0.000 1.208 96 P CA 0.368 63.373 63.100 -0.159 0.000 0.777 96 P CB 0.304 32.007 31.700 0.004 0.000 0.875 97 T N -0.437 113.932 114.554 -0.308 0.000 2.894 97 T HA 0.650 5.001 4.350 0.001 0.000 0.309 97 T C -0.903 173.764 174.700 -0.057 0.000 1.208 97 T CA -0.515 61.563 62.100 -0.037 0.000 1.016 97 T CB 0.777 69.641 68.868 -0.006 0.000 1.192 97 T HN 0.020 nan 8.240 nan 0.000 0.491 98 F N 0.592 120.608 119.950 0.110 0.000 2.483 98 F HA 0.697 5.224 4.527 0.001 0.000 0.329 98 F C 1.304 177.165 175.800 0.102 0.000 1.064 98 F CA -0.575 57.518 58.000 0.155 0.000 0.986 98 F CB 1.227 40.276 39.000 0.082 0.000 1.218 98 F HN 0.941 nan 8.300 nan 0.000 0.484 99 G N 0.085 109.109 108.800 0.373 0.000 2.636 99 G HA2 0.353 4.314 3.960 0.001 0.000 0.246 99 G HA3 0.353 4.314 3.960 0.001 0.000 0.246 99 G C 0.966 176.093 174.900 0.377 0.000 1.216 99 G CA -0.177 45.113 45.100 0.316 0.000 0.854 99 G HN 0.946 nan 8.290 nan 0.000 0.572 100 G N -1.038 107.939 108.800 0.295 0.000 2.534 100 G HA2 0.472 4.433 3.960 0.001 0.000 0.217 100 G HA3 0.472 4.433 3.960 0.001 0.000 0.217 100 G C 0.938 176.053 174.900 0.359 0.000 1.128 100 G CA 0.938 46.208 45.100 0.283 0.000 0.784 100 G HN 1.964 nan 8.290 nan 0.000 0.542 101 G N -2.171 106.833 108.800 0.340 0.000 2.576 101 G HA2 0.302 4.262 3.960 0.001 0.000 0.686 101 G HA3 0.302 4.262 3.960 0.001 0.000 0.686 101 G C -0.768 174.190 174.900 0.095 0.000 1.242 101 G CA -0.401 44.746 45.100 0.079 0.000 0.819 101 G HN 0.635 nan 8.290 nan 0.000 0.655 102 T N 0.903 115.500 114.554 0.072 0.000 2.991 102 T HA 0.566 4.917 4.350 0.001 0.000 0.303 102 T C -0.266 174.502 174.700 0.114 0.000 1.015 102 T CA -0.653 61.513 62.100 0.111 0.000 1.007 102 T CB 1.831 70.785 68.868 0.144 0.000 1.034 102 T HN 0.869 nan 8.240 nan 0.000 0.446 103 K N 3.728 124.179 120.400 0.086 0.000 2.234 103 K HA 0.477 4.798 4.320 0.001 0.000 0.277 103 K C -0.612 176.058 176.600 0.117 0.000 1.038 103 K CA -0.929 55.414 56.287 0.092 0.000 0.888 103 K CB 0.410 32.949 32.500 0.065 0.000 1.091 103 K HN 0.387 nan 8.250 nan 0.000 0.467 104 L N 4.393 125.715 121.223 0.165 0.000 2.265 104 L HA 0.406 4.746 4.340 0.001 0.000 0.288 104 L C -0.804 176.139 176.870 0.121 0.000 1.058 104 L CA 0.131 55.053 54.840 0.137 0.000 0.809 104 L CB 0.699 42.893 42.059 0.226 0.000 1.179 104 L HN 0.990 nan 8.230 nan 0.000 0.429 105 E N 5.620 125.886 120.200 0.109 0.000 2.158 105 E HA 0.303 4.654 4.350 0.001 0.000 0.271 105 E C -0.822 175.841 176.600 0.106 0.000 0.911 105 E CA -0.907 55.576 56.400 0.139 0.000 0.767 105 E CB 1.419 31.237 29.700 0.197 0.000 1.120 105 E HN 0.516 nan 8.360 nan 0.000 0.405 106 I N 4.867 125.479 120.570 0.070 0.000 2.452 106 I HA 0.041 4.211 4.170 0.001 0.000 0.287 106 I C 0.203 176.292 176.117 -0.047 0.000 1.079 106 I CA -0.006 61.295 61.300 0.002 0.000 1.387 106 I CB 0.374 38.355 38.000 -0.031 0.000 1.404 106 I HN 0.502 nan 8.210 nan 0.000 0.522 107 K N 7.221 127.572 120.400 -0.083 0.000 2.292 107 K HA 0.575 4.895 4.320 0.001 0.000 0.270 107 K C -0.116 176.281 176.600 -0.338 0.000 1.062 107 K CA -0.848 55.294 56.287 -0.243 0.000 0.916 107 K CB 1.020 33.511 32.500 -0.015 0.000 1.166 107 K HN 0.533 nan 8.250 nan 0.000 0.458 108 R N 1.920 122.035 120.500 -0.643 0.000 2.574 108 R HA 0.567 4.907 4.340 0.001 0.000 0.266 108 R C -0.191 175.888 176.300 -0.369 0.000 1.157 108 R CA -0.624 55.215 56.100 -0.435 0.000 1.187 108 R CB 0.249 30.328 30.300 -0.368 0.000 1.179 108 R HN 0.588 nan 8.270 nan 0.000 0.600 109 A N 0.393 123.121 122.820 -0.153 0.000 2.406 109 A HA 0.098 4.418 4.320 0.001 0.000 0.243 109 A C -0.380 177.243 177.584 0.065 0.000 1.082 109 A CA -0.439 51.580 52.037 -0.030 0.000 0.786 109 A CB -0.088 18.914 19.000 0.004 0.000 1.029 109 A HN 0.794 nan 8.150 nan 0.000 0.495 110 D N 0.371 120.865 120.400 0.156 0.000 2.488 110 D HA 0.362 5.002 4.640 0.001 0.000 0.238 110 D C 0.109 176.564 176.300 0.257 0.000 1.138 110 D CA 1.392 55.555 54.000 0.272 0.000 0.873 110 D CB 0.775 41.698 40.800 0.205 0.000 1.183 110 D HN 0.687 nan 8.370 nan 0.000 0.458 111 A N 1.189 124.224 122.820 0.358 0.000 2.449 111 A HA 0.661 4.981 4.320 0.001 0.000 0.302 111 A C -0.873 176.909 177.584 0.329 0.000 1.048 111 A CA -0.676 51.531 52.037 0.283 0.000 0.708 111 A CB 1.912 21.064 19.000 0.253 0.000 1.274 111 A HN 0.557 nan 8.150 nan 0.000 0.410 112 A N 2.964 125.914 122.820 0.217 0.000 2.324 112 A HA 0.867 5.188 4.320 0.001 0.000 0.330 112 A C -2.545 175.087 177.584 0.079 0.000 1.165 112 A CA -1.891 50.227 52.037 0.135 0.000 0.813 112 A CB 0.280 19.354 19.000 0.123 0.000 1.197 112 A HN 0.624 nan 8.150 nan 0.000 0.484 113 P HA 0.089 nan 4.420 nan 0.000 0.267 113 P C -0.409 176.917 177.300 0.043 0.000 1.200 113 P CA 0.396 63.502 63.100 0.011 0.000 0.772 113 P CB 0.407 31.952 31.700 -0.258 0.000 0.855 114 T N 2.163 116.776 114.554 0.099 0.000 2.821 114 T HA 0.312 4.663 4.350 0.001 0.000 0.307 114 T C 0.074 174.827 174.700 0.088 0.000 1.034 114 T CA -0.391 61.756 62.100 0.080 0.000 0.953 114 T CB 0.337 69.260 68.868 0.092 0.000 0.968 114 T HN 0.080 nan 8.240 nan 0.000 0.462 115 V N 3.801 123.745 119.914 0.049 0.000 2.481 115 V HA 0.638 4.759 4.120 0.001 0.000 0.286 115 V C 0.077 176.208 176.094 0.063 0.000 1.042 115 V CA -0.633 61.697 62.300 0.050 0.000 0.928 115 V CB 1.562 33.375 31.823 -0.017 0.000 0.986 115 V HN 0.978 nan 8.190 nan 0.000 0.462 116 S N 5.261 121.030 115.700 0.116 0.000 2.547 116 S HA 0.723 5.193 4.470 0.001 0.000 0.281 116 S C -0.720 173.868 174.600 -0.020 0.000 1.118 116 S CA -0.505 57.724 58.200 0.048 0.000 0.947 116 S CB 2.093 65.412 63.200 0.200 0.000 1.053 116 S HN 0.708 nan 8.310 nan 0.000 0.482 117 I N 2.183 122.591 120.570 -0.271 0.000 2.509 117 I HA 0.683 4.853 4.170 0.001 0.000 0.293 117 I C -1.954 173.814 176.117 -0.582 0.000 1.020 117 I CA -1.162 60.034 61.300 -0.173 0.000 1.088 117 I CB 1.016 39.056 38.000 0.067 0.000 1.267 117 I HN 0.608 nan 8.210 nan 0.000 0.430 118 F N 7.926 127.829 119.950 -0.079 0.000 2.467 118 F HA 0.544 5.072 4.527 0.001 0.000 0.336 118 F C -2.030 173.534 175.800 -0.393 0.000 1.123 118 F CA -2.305 55.564 58.000 -0.219 0.000 0.964 118 F CB 1.267 40.166 39.000 -0.168 0.000 1.136 118 F HN 0.277 nan 8.300 nan 0.000 0.447 119 P HA 0.016 nan 4.420 nan 0.000 0.267 119 P C -2.481 174.648 177.300 -0.285 0.000 1.201 119 P CA -0.809 61.843 63.100 -0.747 0.000 0.775 119 P CB -0.194 31.013 31.700 -0.822 0.000 0.854 120 P HA 0.007 nan 4.420 nan 0.000 0.271 120 P C -0.020 177.173 177.300 -0.178 0.000 1.218 120 P CA 0.082 63.021 63.100 -0.268 0.000 0.780 120 P CB 0.336 31.759 31.700 -0.461 0.000 0.901 121 S N 0.655 116.278 115.700 -0.128 0.000 2.576 121 S HA 0.079 4.549 4.470 0.001 0.000 0.276 121 S C 1.582 176.138 174.600 -0.074 0.000 1.339 121 S CA -0.020 58.131 58.200 -0.082 0.000 1.039 121 S CB 0.223 63.384 63.200 -0.064 0.000 0.902 121 S HN 0.550 nan 8.310 nan 0.000 0.516 122 S N 1.687 117.362 115.700 -0.042 0.000 2.383 122 S HA -0.225 4.245 4.470 0.001 0.000 0.229 122 S C 1.394 175.979 174.600 -0.025 0.000 1.030 122 S CA 1.285 59.471 58.200 -0.022 0.000 1.002 122 S CB -0.837 62.359 63.200 -0.006 0.000 0.829 122 S HN 0.852 nan 8.310 nan 0.000 0.467 123 E N 1.240 121.422 120.200 -0.030 0.000 2.077 123 E HA -0.238 4.112 4.350 0.001 0.000 0.193 123 E C 2.364 178.942 176.600 -0.036 0.000 0.989 123 E CA 1.355 57.738 56.400 -0.028 0.000 0.800 123 E CB -0.283 29.401 29.700 -0.028 0.000 0.746 123 E HN 0.728 nan 8.360 nan 0.000 0.452 124 Q N 0.442 120.209 119.800 -0.055 0.000 2.119 124 Q HA -0.159 4.181 4.340 0.001 0.000 0.201 124 Q C 2.186 178.149 176.000 -0.062 0.000 0.972 124 Q CA 0.692 56.455 55.803 -0.066 0.000 0.847 124 Q CB 0.100 28.780 28.738 -0.095 0.000 0.903 124 Q HN 0.153 nan 8.270 nan 0.000 0.433 125 L N 0.411 121.595 121.223 -0.065 0.000 2.093 125 L HA -0.105 4.236 4.340 0.001 0.000 0.208 125 L C 2.266 179.129 176.870 -0.011 0.000 1.085 125 L CA 2.140 56.953 54.840 -0.045 0.000 0.755 125 L CB -0.690 41.346 42.059 -0.038 0.000 0.904 125 L HN 0.363 nan 8.230 nan 0.000 0.435 126 T N -5.182 109.365 114.554 -0.010 0.000 3.118 126 T HA 0.010 4.361 4.350 0.001 0.000 0.260 126 T C 1.314 176.012 174.700 -0.004 0.000 1.139 126 T CA 0.749 62.849 62.100 -0.001 0.000 1.085 126 T CB -0.219 68.648 68.868 -0.001 0.000 0.934 126 T HN 0.164 nan 8.240 nan 0.000 0.518 127 S N 0.548 116.241 115.700 -0.012 0.000 2.526 127 S HA 0.546 5.016 4.470 0.001 0.000 0.245 127 S C 1.473 176.066 174.600 -0.011 0.000 1.103 127 S CA -0.180 58.013 58.200 -0.011 0.000 1.095 127 S CB -0.045 63.145 63.200 -0.015 0.000 0.826 127 S HN 0.828 nan 8.310 nan 0.000 0.468 128 G N 0.775 109.572 108.800 -0.005 0.000 2.176 128 G HA2 -0.178 3.782 3.960 0.001 0.000 0.253 128 G HA3 -0.178 3.782 3.960 0.001 0.000 0.253 128 G C 0.288 175.185 174.900 -0.006 0.000 0.979 128 G CA -0.169 44.932 45.100 0.002 0.000 0.641 128 G HN 0.867 nan 8.290 nan 0.000 0.530 129 G N -0.997 107.785 108.800 -0.031 0.000 2.600 129 G HA2 0.907 4.868 3.960 0.001 0.000 0.303 129 G HA3 0.907 4.868 3.960 0.001 0.000 0.303 129 G C -0.569 174.268 174.900 -0.105 0.000 1.253 129 G CA -0.039 45.030 45.100 -0.052 0.000 0.974 129 G HN 1.648 nan 8.290 nan 0.000 0.483 130 A N 0.172 122.908 122.820 -0.140 0.000 2.402 130 A HA 0.741 5.062 4.320 0.001 0.000 0.291 130 A C -0.503 176.936 177.584 -0.242 0.000 1.051 130 A CA -0.469 51.404 52.037 -0.274 0.000 0.716 130 A CB 1.499 20.255 19.000 -0.406 0.000 1.223 130 A HN 0.785 nan 8.150 nan 0.000 0.425 131 S N 0.925 116.480 115.700 -0.243 0.000 2.552 131 S HA 0.572 5.043 4.470 0.001 0.000 0.314 131 S C -0.508 173.952 174.600 -0.233 0.000 1.099 131 S CA -0.547 57.520 58.200 -0.223 0.000 1.070 131 S CB 1.507 64.602 63.200 -0.174 0.000 0.998 131 S HN 1.547 nan 8.310 nan 0.000 0.474 132 V N 5.129 124.892 119.914 -0.252 0.000 2.398 132 V HA 0.880 5.001 4.120 0.001 0.000 0.286 132 V C -0.378 175.655 176.094 -0.102 0.000 1.026 132 V CA -0.477 61.752 62.300 -0.118 0.000 0.868 132 V CB 1.297 33.116 31.823 -0.006 0.000 0.982 132 V HN 0.710 nan 8.190 nan 0.000 0.443 133 V N 6.295 126.224 119.914 0.024 0.000 2.735 133 V HA 0.763 4.883 4.120 0.001 0.000 0.310 133 V C -0.654 175.486 176.094 0.077 0.000 1.061 133 V CA -0.405 61.876 62.300 -0.031 0.000 0.913 133 V CB 1.332 32.968 31.823 -0.311 0.000 1.005 133 V HN 1.201 nan 8.190 nan 0.000 0.428 134 c N 6.891 125.554 118.600 0.104 0.000 2.369 134 c HA 0.816 5.386 4.570 0.001 0.000 0.322 134 c C -0.883 173.193 174.090 -0.023 0.000 1.258 134 c CA -0.525 55.864 56.329 0.100 0.000 1.487 134 c CB 0.285 42.879 42.510 0.140 0.000 2.165 134 c HN 0.811 nan 8.230 nan 0.000 0.483 135 F N 5.845 125.928 119.950 0.222 0.000 2.427 135 F HA 0.668 5.196 4.527 0.001 0.000 0.346 135 F C -0.116 175.751 175.800 0.111 0.000 1.120 135 F CA -0.917 57.176 58.000 0.155 0.000 1.033 135 F CB 1.398 40.513 39.000 0.193 0.000 1.126 135 F HN 0.253 nan 8.300 nan 0.000 0.462 136 L N 4.576 125.967 121.223 0.281 0.000 2.353 136 L HA 0.382 4.723 4.340 0.001 0.000 0.270 136 L C -0.418 176.660 176.870 0.347 0.000 1.003 136 L CA -0.251 54.706 54.840 0.195 0.000 0.862 136 L CB 0.902 42.982 42.059 0.035 0.000 1.221 136 L HN 0.528 nan 8.230 nan 0.000 0.430 137 N N 2.502 121.371 118.700 0.283 0.000 2.430 137 N HA 0.429 5.169 4.740 0.001 0.000 0.298 137 N C -0.715 174.951 175.510 0.260 0.000 1.130 137 N CA -0.967 52.226 53.050 0.239 0.000 0.894 137 N CB 0.994 39.550 38.487 0.116 0.000 1.209 137 N HN 0.452 nan 8.380 nan 0.000 0.503 138 N N 0.571 119.353 118.700 0.136 0.000 2.610 138 N HA -0.177 4.563 4.740 0.001 0.000 0.271 138 N C -1.773 173.865 175.510 0.214 0.000 1.146 138 N CA 0.817 53.922 53.050 0.093 0.000 0.711 138 N CB -1.161 37.378 38.487 0.086 0.000 0.883 138 N HN 0.459 nan 8.380 nan 0.000 0.548 139 F N -1.624 118.405 119.950 0.131 0.000 2.664 139 F HA 0.839 5.367 4.527 0.001 0.000 0.317 139 F C -0.846 175.139 175.800 0.309 0.000 1.108 139 F CA -1.333 56.744 58.000 0.128 0.000 0.957 139 F CB 1.432 40.372 39.000 -0.099 0.000 1.365 139 F HN 0.013 nan 8.300 nan 0.000 0.475 140 Y N 1.522 122.131 120.300 0.515 0.000 2.519 140 Y HA 0.562 5.113 4.550 0.001 0.000 0.336 140 Y C -2.958 173.253 175.900 0.519 0.000 1.089 140 Y CA -2.246 56.134 58.100 0.468 0.000 1.025 140 Y CB 2.664 41.282 38.460 0.263 0.000 1.318 140 Y HN 0.481 nan 8.280 nan 0.000 0.452 141 P HA 0.073 nan 4.420 nan 0.000 0.274 141 P C 0.007 177.309 177.300 0.002 0.000 1.256 141 P CA -0.117 62.666 63.100 -0.529 0.000 0.795 141 P CB 1.153 32.633 31.700 -0.366 0.000 1.038 142 K N 0.158 120.358 120.400 -0.334 0.000 2.152 142 K HA -0.122 4.199 4.320 0.001 0.000 0.206 142 K C 0.052 176.690 176.600 0.064 0.000 1.048 142 K CA 1.099 57.133 56.287 -0.422 0.000 0.933 142 K CB -0.282 31.521 32.500 -1.162 0.000 0.721 142 K HN 0.400 nan 8.250 nan 0.000 0.447 143 D N 1.374 121.775 120.400 0.002 0.000 2.434 143 D HA 0.065 4.705 4.640 0.001 0.000 0.252 143 D C -0.237 176.177 176.300 0.189 0.000 1.185 143 D CA 0.718 54.752 54.000 0.056 0.000 0.886 143 D CB 0.701 41.482 40.800 -0.032 0.000 1.148 143 D HN 0.271 nan 8.370 nan 0.000 0.483 144 I N 1.842 122.524 120.570 0.187 0.000 2.908 144 I HA 0.189 4.359 4.170 0.001 0.000 0.300 144 I C -1.731 174.457 176.117 0.118 0.000 1.385 144 I CA -0.763 60.609 61.300 0.120 0.000 1.004 144 I CB 2.067 40.029 38.000 -0.063 0.000 1.309 144 I HN 0.103 nan 8.210 nan 0.000 0.449 145 N N 5.492 124.217 118.700 0.042 0.000 2.314 145 N HA 0.564 5.304 4.740 0.001 0.000 0.294 145 N C -1.395 174.100 175.510 -0.024 0.000 1.029 145 N CA -0.374 52.699 53.050 0.039 0.000 0.845 145 N CB 2.791 41.290 38.487 0.021 0.000 1.321 145 N HN 0.217 nan 8.380 nan 0.000 0.481 146 V N 1.826 121.721 119.914 -0.032 0.000 2.715 146 V HA 0.524 4.645 4.120 0.001 0.000 0.310 146 V C -0.101 175.923 176.094 -0.117 0.000 1.054 146 V CA -0.774 61.450 62.300 -0.127 0.000 0.928 146 V CB 2.224 33.945 31.823 -0.170 0.000 1.007 146 V HN 0.644 nan 8.190 nan 0.000 0.437 147 K N 2.032 122.307 120.400 -0.208 0.000 2.464 147 K HA 0.470 4.791 4.320 0.001 0.000 0.253 147 K C -1.917 174.507 176.600 -0.294 0.000 0.933 147 K CA -0.745 55.465 56.287 -0.130 0.000 0.801 147 K CB 1.955 34.424 32.500 -0.053 0.000 1.271 147 K HN 0.523 nan 8.250 nan 0.000 0.430 148 W N 2.979 124.271 121.300 -0.013 0.000 2.358 148 W HA 0.312 4.973 4.660 0.001 0.000 0.307 148 W C -0.140 176.356 176.519 -0.037 0.000 1.203 148 W CA -0.392 56.946 57.345 -0.011 0.000 1.279 148 W CB 1.305 30.767 29.460 0.004 0.000 1.264 148 W HN 0.290 nan 8.180 nan 0.000 0.474 149 K N 4.994 125.457 120.400 0.104 0.000 2.265 149 K HA 0.474 4.794 4.320 0.001 0.000 0.267 149 K C -0.560 176.016 176.600 -0.039 0.000 0.994 149 K CA -0.754 55.542 56.287 0.016 0.000 0.860 149 K CB 1.636 34.105 32.500 -0.052 0.000 1.099 149 K HN 0.339 nan 8.250 nan 0.000 0.448 150 I N 3.190 123.670 120.570 -0.149 0.000 2.315 150 I HA 0.023 4.194 4.170 0.001 0.000 0.291 150 I C -0.111 175.778 176.117 -0.379 0.000 1.006 150 I CA -0.137 60.905 61.300 -0.431 0.000 1.265 150 I CB 0.967 38.655 38.000 -0.519 0.000 1.387 150 I HN 0.683 nan 8.210 nan 0.000 0.475 151 D N 5.228 125.408 120.400 -0.367 0.000 2.837 151 D HA -0.207 4.434 4.640 0.001 0.000 0.230 151 D C 1.317 177.539 176.300 -0.129 0.000 1.152 151 D CA 1.515 55.396 54.000 -0.199 0.000 0.736 151 D CB -0.964 39.773 40.800 -0.105 0.000 1.084 151 D HN 1.104 nan 8.370 nan 0.000 0.429 152 G N -1.066 107.653 108.800 -0.134 0.000 2.343 152 G HA2 -0.462 3.498 3.960 0.001 0.000 0.264 152 G HA3 -0.462 3.498 3.960 0.001 0.000 0.264 152 G C 1.170 176.026 174.900 -0.073 0.000 0.989 152 G CA 1.670 46.715 45.100 -0.090 0.000 0.627 152 G HN 0.654 nan 8.290 nan 0.000 0.549 153 S N 0.142 115.793 115.700 -0.080 0.000 2.370 153 S HA 0.199 4.669 4.470 0.001 0.000 0.214 153 S C 0.901 175.467 174.600 -0.057 0.000 1.033 153 S CA 1.124 59.291 58.200 -0.056 0.000 0.941 153 S CB -0.003 63.170 63.200 -0.045 0.000 0.886 153 S HN 0.451 nan 8.310 nan 0.000 0.521 154 E N 2.268 122.416 120.200 -0.087 0.000 2.341 154 E HA 0.140 4.490 4.350 0.001 0.000 0.256 154 E C -0.439 176.131 176.600 -0.050 0.000 1.125 154 E CA 0.337 56.688 56.400 -0.082 0.000 0.939 154 E CB 0.225 29.830 29.700 -0.159 0.000 0.991 154 E HN 0.228 nan 8.360 nan 0.000 0.458 155 R N 2.878 123.368 120.500 -0.017 0.000 2.234 155 R HA 0.179 4.520 4.340 0.001 0.000 0.324 155 R C 0.025 176.344 176.300 0.032 0.000 1.054 155 R CA -0.172 55.939 56.100 0.019 0.000 0.912 155 R CB 0.690 30.999 30.300 0.015 0.000 1.030 155 R HN 0.482 nan 8.270 nan 0.000 0.455 156 Q N 1.480 121.324 119.800 0.073 0.000 2.248 156 Q HA 0.297 4.637 4.340 0.001 0.000 0.263 156 Q C -0.855 175.189 176.000 0.074 0.000 1.007 156 Q CA -0.823 55.010 55.803 0.049 0.000 0.877 156 Q CB 1.477 30.226 28.738 0.018 0.000 1.315 156 Q HN 0.419 nan 8.270 nan 0.000 0.454 157 N N 0.555 119.279 118.700 0.039 0.000 2.531 157 N HA 0.414 5.154 4.740 0.001 0.000 0.268 157 N C -1.282 174.232 175.510 0.008 0.000 1.023 157 N CA 0.078 53.150 53.050 0.037 0.000 0.896 157 N CB 1.517 40.030 38.487 0.043 0.000 1.233 157 N HN 0.806 nan 8.380 nan 0.000 0.512 158 G N 1.247 110.035 108.800 -0.020 0.000 5.569 158 G HA2 0.213 4.173 3.960 0.001 0.000 0.192 158 G HA3 0.213 4.173 3.960 0.001 0.000 0.192 158 G C -1.184 173.663 174.900 -0.089 0.000 0.708 158 G CA -0.089 44.985 45.100 -0.044 0.000 0.628 158 G HN 0.382 nan 8.290 nan 0.000 0.345 159 V N -0.057 119.818 119.914 -0.066 0.000 2.789 159 V HA 0.874 4.994 4.120 0.001 0.000 0.311 159 V C -1.540 174.539 176.094 -0.026 0.000 1.073 159 V CA -1.074 61.166 62.300 -0.101 0.000 0.921 159 V CB 2.146 33.912 31.823 -0.095 0.000 1.009 159 V HN 0.055 nan 8.190 nan 0.000 0.426 160 L N 5.534 126.734 121.223 -0.038 0.000 2.317 160 L HA 0.635 4.975 4.340 0.001 0.000 0.281 160 L C 0.114 176.985 176.870 0.002 0.000 1.024 160 L CA 0.049 54.887 54.840 -0.003 0.000 0.810 160 L CB 1.460 43.510 42.059 -0.016 0.000 1.240 160 L HN 0.846 nan 8.230 nan 0.000 0.427 161 N N 0.643 119.344 118.700 0.002 0.000 2.312 161 N HA 0.736 5.476 4.740 0.001 0.000 0.296 161 N C -1.367 174.079 175.510 -0.106 0.000 1.193 161 N CA -0.637 52.342 53.050 -0.118 0.000 0.773 161 N CB 2.217 40.563 38.487 -0.236 0.000 1.435 161 N HN 0.450 nan 8.380 nan 0.000 0.484 162 S N 0.592 116.143 115.700 -0.249 0.000 2.562 162 S HA 0.394 4.864 4.470 0.001 0.000 0.274 162 S C -1.903 172.663 174.600 -0.055 0.000 1.160 162 S CA -0.663 57.528 58.200 -0.014 0.000 0.933 162 S CB 0.700 63.935 63.200 0.059 0.000 1.100 162 S HN 0.479 nan 8.310 nan 0.000 0.468 163 W N 2.874 124.237 121.300 0.106 0.000 2.578 163 W HA 0.435 5.095 4.660 0.000 0.000 0.346 163 W C 0.734 177.315 176.519 0.103 0.000 1.075 163 W CA -0.755 56.657 57.345 0.112 0.000 1.233 163 W CB 1.802 31.312 29.460 0.083 0.000 1.358 163 W HN 0.774 nan 8.180 nan 0.000 0.574 164 T N -1.581 113.182 114.554 0.348 0.000 2.884 164 T HA 0.256 4.606 4.350 0.001 0.000 0.277 164 T C 0.034 174.902 174.700 0.280 0.000 0.976 164 T CA -0.692 61.543 62.100 0.225 0.000 0.956 164 T CB 1.379 70.318 68.868 0.120 0.000 1.113 164 T HN 0.173 nan 8.240 nan 0.000 0.554 165 D N 0.199 120.698 120.400 0.164 0.000 2.414 165 D HA 0.144 4.784 4.640 0.001 0.000 0.251 165 D C 0.223 176.524 176.300 0.002 0.000 1.252 165 D CA -0.379 53.708 54.000 0.145 0.000 0.999 165 D CB 0.327 41.169 40.800 0.071 0.000 1.093 165 D HN 0.684 nan 8.370 nan 0.000 0.515 166 Q N 0.744 120.458 119.800 -0.144 0.000 2.289 166 Q HA -0.032 4.309 4.340 0.001 0.000 0.273 166 Q C -0.385 175.466 176.000 -0.249 0.000 1.029 166 Q CA -0.101 55.396 55.803 -0.510 0.000 0.896 166 Q CB 0.571 29.083 28.738 -0.376 0.000 1.182 166 Q HN 0.274 nan 8.270 nan 0.000 0.385 167 D N 2.550 122.798 120.400 -0.253 0.000 2.346 167 D HA -0.043 4.598 4.640 0.001 0.000 0.260 167 D C 0.870 177.112 176.300 -0.097 0.000 1.252 167 D CA 0.327 54.247 54.000 -0.133 0.000 0.895 167 D CB 0.942 41.673 40.800 -0.114 0.000 1.097 167 D HN 0.764 nan 8.370 nan 0.000 0.489 168 S N 4.349 120.011 115.700 -0.063 0.000 2.389 168 S HA -0.278 4.193 4.470 0.001 0.000 0.231 168 S C 1.611 176.189 174.600 -0.037 0.000 1.052 168 S CA 1.086 59.262 58.200 -0.040 0.000 1.053 168 S CB -0.115 63.071 63.200 -0.024 0.000 0.886 168 S HN 0.588 nan 8.310 nan 0.000 0.456 169 K N 1.264 121.642 120.400 -0.038 0.000 2.459 169 K HA -0.027 4.293 4.320 0.001 0.000 0.193 169 K C 0.361 176.939 176.600 -0.037 0.000 1.030 169 K CA 1.153 57.422 56.287 -0.031 0.000 1.026 169 K CB 0.125 32.609 32.500 -0.026 0.000 0.809 169 K HN 0.751 nan 8.250 nan 0.000 0.504 170 D N -2.154 118.215 120.400 -0.051 0.000 2.755 170 D HA -0.011 4.629 4.640 0.001 0.000 0.293 170 D C -0.456 175.801 176.300 -0.071 0.000 1.642 170 D CA -0.022 53.948 54.000 -0.051 0.000 0.825 170 D CB -0.082 40.697 40.800 -0.034 0.000 1.303 170 D HN -0.089 nan 8.370 nan 0.000 0.434 171 S N -0.298 115.344 115.700 -0.097 0.000 3.402 171 S HA -0.196 4.275 4.470 0.001 0.000 0.329 171 S C 0.787 175.320 174.600 -0.111 0.000 1.194 171 S CA 1.529 59.655 58.200 -0.124 0.000 0.951 171 S CB -2.353 60.767 63.200 -0.133 0.000 0.975 171 S HN 0.840 nan 8.310 nan 0.000 0.574 172 T N -1.418 113.049 114.554 -0.145 0.000 2.888 172 T HA 0.777 5.128 4.350 0.001 0.000 0.283 172 T C -0.137 174.289 174.700 -0.456 0.000 1.013 172 T CA -0.577 61.448 62.100 -0.126 0.000 0.938 172 T CB 0.776 69.617 68.868 -0.045 0.000 1.298 172 T HN 0.207 nan 8.240 nan 0.000 0.580 173 Y N -1.574 118.524 120.300 -0.337 0.000 2.669 173 Y HA 0.680 5.230 4.550 0.001 0.000 0.335 173 Y C 0.183 175.736 175.900 -0.578 0.000 1.116 173 Y CA -1.008 56.843 58.100 -0.415 0.000 1.081 173 Y CB 2.464 40.631 38.460 -0.488 0.000 1.297 173 Y HN 0.722 nan 8.280 nan 0.000 0.484 174 S N 1.299 116.948 115.700 -0.084 0.000 2.627 174 S HA 0.741 5.211 4.470 0.001 0.000 0.283 174 S C -1.556 173.117 174.600 0.122 0.000 1.127 174 S CA -0.732 57.463 58.200 -0.008 0.000 0.863 174 S CB 1.915 65.130 63.200 0.024 0.000 1.121 174 S HN 0.515 nan 8.310 nan 0.000 0.479 175 M N 2.011 121.714 119.600 0.172 0.000 2.470 175 M HA 0.530 5.010 4.480 0.001 0.000 0.285 175 M C -1.536 174.792 176.300 0.047 0.000 1.213 175 M CA -0.348 54.915 55.300 -0.063 0.000 0.901 175 M CB 2.141 34.687 32.600 -0.091 0.000 1.718 175 M HN 0.693 nan 8.290 nan 0.000 0.469 176 S N 1.318 116.989 115.700 -0.048 0.000 2.541 176 S HA 0.783 5.253 4.470 0.001 0.000 0.280 176 S C -1.543 173.037 174.600 -0.034 0.000 1.112 176 S CA -0.347 57.909 58.200 0.093 0.000 0.925 176 S CB 1.853 65.175 63.200 0.204 0.000 1.067 176 S HN 0.725 nan 8.310 nan 0.000 0.479 177 S N 2.063 117.792 115.700 0.049 0.000 2.547 177 S HA 0.764 5.234 4.470 0.001 0.000 0.281 177 S C -1.426 173.281 174.600 0.180 0.000 1.118 177 S CA -0.339 57.950 58.200 0.148 0.000 0.947 177 S CB 1.626 64.998 63.200 0.286 0.000 1.053 177 S HN 0.731 nan 8.310 nan 0.000 0.482 178 T N 4.494 119.049 114.554 0.002 0.000 2.881 178 T HA 0.407 4.757 4.350 0.001 0.000 0.291 178 T C -0.995 173.451 174.700 -0.422 0.000 0.990 178 T CA -0.413 61.574 62.100 -0.188 0.000 0.976 178 T CB 0.999 69.786 68.868 -0.135 0.000 0.970 178 T HN 0.603 nan 8.240 nan 0.000 0.438 179 L N 3.784 124.545 121.223 -0.770 0.000 2.257 179 L HA 0.506 4.847 4.340 0.001 0.000 0.290 179 L C -0.383 176.236 176.870 -0.419 0.000 1.044 179 L CA -0.272 54.082 54.840 -0.809 0.000 0.810 179 L CB 0.789 42.100 42.059 -1.246 0.000 1.193 179 L HN 0.626 nan 8.230 nan 0.000 0.425 180 T N 6.139 120.536 114.554 -0.261 0.000 2.771 180 T HA 0.587 4.938 4.350 0.001 0.000 0.281 180 T C -0.113 174.524 174.700 -0.105 0.000 0.982 180 T CA -0.325 61.672 62.100 -0.170 0.000 0.978 180 T CB 1.235 70.026 68.868 -0.128 0.000 0.930 180 T HN 0.394 nan 8.240 nan 0.000 0.447 181 L N 1.855 123.035 121.223 -0.072 0.000 2.277 181 L HA 0.677 5.018 4.340 0.001 0.000 0.254 181 L C 0.800 177.678 176.870 0.013 0.000 1.044 181 L CA -1.337 53.506 54.840 0.005 0.000 0.842 181 L CB 2.169 44.283 42.059 0.091 0.000 1.422 181 L HN 0.644 nan 8.230 nan 0.000 0.422 182 T N -3.571 111.018 114.554 0.058 0.000 2.881 182 T HA 0.210 4.561 4.350 0.001 0.000 0.278 182 T C 0.795 175.563 174.700 0.113 0.000 0.982 182 T CA -0.642 61.491 62.100 0.056 0.000 0.989 182 T CB 1.721 70.622 68.868 0.054 0.000 1.058 182 T HN 0.603 nan 8.240 nan 0.000 0.529 183 K N 0.398 120.855 120.400 0.095 0.000 2.044 183 K HA -0.205 4.115 4.320 0.001 0.000 0.210 183 K C 1.477 178.183 176.600 0.176 0.000 1.049 183 K CA 2.332 58.711 56.287 0.154 0.000 0.927 183 K CB -0.533 32.023 32.500 0.093 0.000 0.713 183 K HN 0.670 nan 8.250 nan 0.000 0.443 184 D N 0.545 121.010 120.400 0.108 0.000 2.092 184 D HA -0.174 4.467 4.640 0.001 0.000 0.193 184 D C 1.927 178.281 176.300 0.090 0.000 0.994 184 D CA 0.972 55.018 54.000 0.077 0.000 0.828 184 D CB -0.260 40.568 40.800 0.047 0.000 0.963 184 D HN 0.190 nan 8.370 nan 0.000 0.450 185 E N -0.227 120.051 120.200 0.131 0.000 2.097 185 E HA -0.211 4.140 4.350 0.001 0.000 0.196 185 E C 2.052 178.837 176.600 0.309 0.000 1.000 185 E CA 0.801 57.315 56.400 0.190 0.000 0.804 185 E CB -0.404 29.405 29.700 0.182 0.000 0.740 185 E HN 0.425 nan 8.360 nan 0.000 0.454 186 Y N 1.706 122.117 120.300 0.185 0.000 2.145 186 Y HA -0.132 4.418 4.550 0.001 0.000 0.286 186 Y C 1.777 177.819 175.900 0.237 0.000 1.145 186 Y CA 1.981 60.210 58.100 0.216 0.000 1.148 186 Y CB -0.155 38.341 38.460 0.060 0.000 0.981 186 Y HN 0.047 nan 8.280 nan 0.000 0.507 187 E N -0.196 119.953 120.200 -0.086 0.000 2.502 187 E HA -0.055 4.295 4.350 0.001 0.000 0.194 187 E C 1.961 178.470 176.600 -0.151 0.000 1.062 187 E CA 0.076 56.342 56.400 -0.224 0.000 0.867 187 E CB 0.016 29.684 29.700 -0.053 0.000 0.888 187 E HN 0.554 nan 8.360 nan 0.000 0.510 188 R N -0.059 120.360 120.500 -0.135 0.000 2.148 188 R HA 0.011 4.351 4.340 0.001 0.000 0.223 188 R C 0.542 176.615 176.300 -0.379 0.000 1.088 188 R CA 0.768 56.681 56.100 -0.311 0.000 0.985 188 R CB -0.001 29.963 30.300 -0.561 0.000 0.880 188 R HN 0.248 nan 8.270 nan 0.000 0.451 189 H N -1.395 117.619 119.070 -0.093 0.000 2.748 189 H HA 0.341 4.897 4.556 0.001 0.000 0.315 189 H C 0.674 175.920 175.328 -0.136 0.000 1.429 189 H CA -0.762 55.193 56.048 -0.155 0.000 1.444 189 H CB 1.095 30.700 29.762 -0.262 0.000 1.827 189 H HN -0.099 nan 8.280 nan 0.000 0.754 190 N N -0.741 117.922 118.700 -0.061 0.000 2.663 190 N HA 0.037 4.777 4.740 0.001 0.000 0.250 190 N C -0.556 174.923 175.510 -0.051 0.000 1.043 190 N CA 0.239 53.275 53.050 -0.024 0.000 0.929 190 N CB 0.634 39.103 38.487 -0.030 0.000 1.665 190 N HN 0.405 nan 8.380 nan 0.000 0.484 191 S N 0.760 116.353 115.700 -0.178 0.000 2.480 191 S HA 0.543 5.014 4.470 0.001 0.000 0.286 191 S C -1.038 173.320 174.600 -0.403 0.000 1.180 191 S CA -0.521 57.564 58.200 -0.192 0.000 1.075 191 S CB 0.961 64.083 63.200 -0.130 0.000 0.996 191 S HN 0.140 nan 8.310 nan 0.000 0.487 192 Y N 0.532 120.586 120.300 -0.410 0.000 2.485 192 Y HA 0.643 5.193 4.550 0.001 0.000 0.345 192 Y C 0.457 176.249 175.900 -0.180 0.000 0.998 192 Y CA -0.569 57.335 58.100 -0.327 0.000 1.059 192 Y CB 2.605 40.706 38.460 -0.598 0.000 1.234 192 Y HN 0.668 nan 8.280 nan 0.000 0.461 193 T N 1.194 115.817 114.554 0.115 0.000 2.993 193 T HA 0.276 4.627 4.350 0.001 0.000 0.312 193 T C -1.697 172.865 174.700 -0.230 0.000 1.115 193 T CA -0.642 61.442 62.100 -0.026 0.000 1.027 193 T CB 1.258 70.082 68.868 -0.074 0.000 1.116 193 T HN 0.728 nan 8.240 nan 0.000 0.464 194 c N 3.335 121.716 118.600 -0.364 0.000 2.291 194 c HA 0.622 5.193 4.570 0.001 0.000 0.322 194 c C 0.008 173.849 174.090 -0.415 0.000 1.205 194 c CA -0.420 55.488 56.329 -0.701 0.000 1.495 194 c CB -1.022 41.171 42.510 -0.529 0.000 2.127 194 c HN 1.012 nan 8.230 nan 0.000 0.452 195 E N 4.015 123.978 120.200 -0.397 0.000 2.113 195 E HA 0.639 4.989 4.350 0.001 0.000 0.273 195 E C -0.452 176.027 176.600 -0.203 0.000 0.924 195 E CA -0.200 56.060 56.400 -0.233 0.000 0.764 195 E CB 1.349 30.945 29.700 -0.173 0.000 1.104 195 E HN 0.877 nan 8.360 nan 0.000 0.406 196 A N 3.658 126.381 122.820 -0.161 0.000 2.292 196 A HA 0.554 4.875 4.320 0.001 0.000 0.319 196 A C -0.525 177.007 177.584 -0.086 0.000 1.206 196 A CA -0.545 51.407 52.037 -0.142 0.000 0.835 196 A CB 1.098 20.000 19.000 -0.164 0.000 1.164 196 A HN 0.589 nan 8.150 nan 0.000 0.505 197 T N 1.905 116.425 114.554 -0.057 0.000 2.812 197 T HA 0.671 5.021 4.350 0.001 0.000 0.282 197 T C -0.813 173.904 174.700 0.028 0.000 0.990 197 T CA -0.373 61.716 62.100 -0.018 0.000 0.960 197 T CB 0.981 69.834 68.868 -0.024 0.000 0.948 197 T HN 0.829 nan 8.240 nan 0.000 0.438 198 H N 2.004 121.025 119.070 -0.082 0.000 3.137 198 H HA 0.258 4.814 4.556 0.001 0.000 0.336 198 H C 0.657 175.962 175.328 -0.039 0.000 1.055 198 H CA -0.601 55.397 56.048 -0.083 0.000 1.349 198 H CB 1.693 31.351 29.762 -0.172 0.000 1.939 198 H HN 0.682 nan 8.280 nan 0.000 0.487 199 K N 1.939 122.013 120.400 -0.543 0.000 2.192 199 K HA -0.299 4.021 4.320 0.001 0.000 0.214 199 K C 1.407 177.905 176.600 -0.171 0.000 1.046 199 K CA 3.307 59.394 56.287 -0.333 0.000 0.937 199 K CB -0.243 32.060 32.500 -0.329 0.000 0.734 199 K HN 0.746 nan 8.250 nan 0.000 0.473 200 T N -1.970 112.514 114.554 -0.118 0.000 2.778 200 T HA -0.075 4.275 4.350 0.001 0.000 0.269 200 T C 0.945 175.685 174.700 0.067 0.000 1.050 200 T CA 1.278 63.426 62.100 0.080 0.000 1.137 200 T CB -0.083 68.935 68.868 0.250 0.000 0.860 200 T HN 0.094 nan 8.240 nan 0.000 0.468 201 S N -0.236 115.501 115.700 0.061 0.000 2.513 201 S HA 0.515 4.985 4.470 0.001 0.000 0.299 201 S C 0.546 175.152 174.600 0.011 0.000 1.087 201 S CA -0.711 57.511 58.200 0.038 0.000 1.012 201 S CB 1.963 65.187 63.200 0.040 0.000 1.044 201 S HN 0.251 nan 8.310 nan 0.000 0.485 202 T N 1.769 116.327 114.554 0.006 0.000 3.107 202 T HA 0.175 4.525 4.350 0.001 0.000 0.249 202 T C 0.498 175.195 174.700 -0.005 0.000 1.096 202 T CA 0.121 62.219 62.100 -0.003 0.000 1.012 202 T CB -0.226 68.641 68.868 -0.002 0.000 0.977 202 T HN 0.675 nan 8.240 nan 0.000 0.527 203 S N 1.650 117.348 115.700 -0.003 0.000 2.568 203 S HA 0.718 5.189 4.470 0.001 0.000 0.302 203 S C -3.048 171.544 174.600 -0.013 0.000 1.082 203 S CA -1.550 56.645 58.200 -0.009 0.000 1.009 203 S CB 1.672 64.867 63.200 -0.008 0.000 1.069 203 S HN -0.036 nan 8.310 nan 0.000 0.500 204 P HA 0.134 nan 4.420 nan 0.000 0.267 204 P C -0.745 176.533 177.300 -0.037 0.000 1.195 204 P CA 0.104 63.183 63.100 -0.034 0.000 0.773 204 P CB 0.144 31.818 31.700 -0.043 0.000 0.837 205 I N 1.839 122.378 120.570 -0.051 0.000 2.328 205 I HA 0.229 4.400 4.170 0.001 0.000 0.287 205 I C 0.072 176.146 176.117 -0.072 0.000 1.012 205 I CA -0.842 60.427 61.300 -0.052 0.000 1.195 205 I CB 1.280 39.246 38.000 -0.057 0.000 1.350 205 I HN -0.048 nan 8.210 nan 0.000 0.464 206 V N 6.155 126.032 119.914 -0.062 0.000 2.581 206 V HA 0.494 4.614 4.120 0.001 0.000 0.303 206 V C -0.208 175.847 176.094 -0.065 0.000 1.041 206 V CA -0.693 61.561 62.300 -0.077 0.000 0.907 206 V CB 2.113 33.898 31.823 -0.063 0.000 0.994 206 V HN 0.575 nan 8.190 nan 0.000 0.442 207 K N 1.782 122.136 120.400 -0.077 0.000 2.565 207 K HA 0.730 5.051 4.320 0.001 0.000 0.249 207 K C -1.030 175.564 176.600 -0.009 0.000 0.958 207 K CA 0.023 56.285 56.287 -0.041 0.000 0.806 207 K CB 2.122 34.591 32.500 -0.051 0.000 1.194 207 K HN 0.780 nan 8.250 nan 0.000 0.434 208 S N 2.045 117.769 115.700 0.040 0.000 2.627 208 S HA 0.767 5.238 4.470 0.001 0.000 0.283 208 S C -1.733 172.983 174.600 0.194 0.000 1.127 208 S CA -0.769 57.480 58.200 0.081 0.000 0.863 208 S CB 0.744 63.952 63.200 0.012 0.000 1.121 208 S HN 0.454 nan 8.310 nan 0.000 0.479 209 F N 0.203 120.205 119.950 0.086 0.000 2.578 209 F HA 0.743 5.271 4.527 0.001 0.000 0.311 209 F C -0.930 174.951 175.800 0.135 0.000 1.094 209 F CA -0.985 57.065 58.000 0.083 0.000 0.923 209 F CB 0.776 39.816 39.000 0.068 0.000 1.230 209 F HN 0.294 nan 8.300 nan 0.000 0.450 210 N N 1.711 120.536 118.700 0.209 0.000 2.498 210 N HA 0.363 5.103 4.740 0.001 0.000 0.287 210 N C -0.469 175.186 175.510 0.241 0.000 1.097 210 N CA -0.908 52.213 53.050 0.118 0.000 0.973 210 N CB 1.372 39.910 38.487 0.085 0.000 1.153 210 N HN 0.771 nan 8.380 nan 0.000 0.472 211 R N 0.952 121.576 120.500 0.205 0.000 4.518 211 R HA 0.297 4.638 4.340 0.001 0.000 0.243 211 R C -0.531 175.870 176.300 0.169 0.000 1.720 211 R CA -0.278 55.994 56.100 0.287 0.000 1.526 211 R CB -0.764 29.673 30.300 0.229 0.000 1.425 211 R HN 0.611 nan 8.270 nan 0.000 0.787 212 N N -1.921 116.872 118.700 0.154 0.000 2.201 212 N HA -0.129 4.612 4.740 0.001 0.000 0.281 212 N C -0.766 174.792 175.510 0.080 0.000 1.407 212 N CA -0.402 52.705 53.050 0.095 0.000 1.712 212 N CB -0.573 37.947 38.487 0.056 0.000 1.569 212 N HN 0.382 nan 8.380 nan 0.000 0.881 213 E N 1.344 121.599 120.200 0.093 0.000 2.493 213 E HA 0.216 4.567 4.350 0.001 0.000 0.255 213 E C -0.023 176.611 176.600 0.057 0.000 0.999 213 E CA 0.346 56.788 56.400 0.070 0.000 0.934 213 E CB 0.348 30.096 29.700 0.079 0.000 0.940 213 E HN 0.510 nan 8.360 nan 0.000 0.473 214 C N 0.000 119.325 119.300 0.042 0.000 2.653 214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 214 C CA 0.000 59.038 59.018 0.033 0.000 1.963 214 C CB 0.000 27.758 27.740 0.029 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568