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 1c1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MREYKLVVLG SGGVGKSALT VQFVQGIFVE KYDPTIEDSY RKQVEVDCQQ DATA SEQUENCE CMLEILDTAG TEQFTAMRDL YMKNGQGFAL VYSITAQSTF NDLQDLREQI DATA SEQUENCE LRVKDTEDVP MILVGNKCDL EDERVVGKEQ GQNLARQWCN CAFLESSAKS DATA SEQUENCE KINVNEIFYD LVRQINR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 R N 1.361 121.839 120.500 -0.037 0.000 2.539 2 R HA 0.376 4.717 4.340 0.002 0.000 0.275 2 R C -0.844 175.319 176.300 -0.228 0.000 1.077 2 R CA 0.015 56.016 56.100 -0.164 0.000 1.097 2 R CB 0.883 31.031 30.300 -0.253 0.000 1.018 2 R HN 0.802 nan 8.270 nan 0.000 0.483 3 E N 2.635 122.668 120.200 -0.278 0.000 2.204 3 E HA 0.188 4.539 4.350 0.002 0.000 0.276 3 E C -1.392 174.991 176.600 -0.360 0.000 0.974 3 E CA -0.537 55.754 56.400 -0.182 0.000 0.815 3 E CB 1.438 31.095 29.700 -0.073 0.000 1.119 3 E HN 0.447 nan 8.360 nan 0.000 0.393 4 Y N 1.079 121.397 120.300 0.029 0.000 2.331 4 Y HA 0.260 4.812 4.550 0.003 0.000 0.334 4 Y C -0.067 175.843 175.900 0.016 0.000 0.960 4 Y CA -0.907 57.208 58.100 0.024 0.000 1.130 4 Y CB 1.449 39.935 38.460 0.042 0.000 1.164 4 Y HN 0.153 nan 8.280 nan 0.000 0.458 5 K N 4.634 125.098 120.400 0.107 0.000 2.250 5 K HA 0.368 4.690 4.320 0.002 0.000 0.280 5 K C -1.268 175.324 176.600 -0.012 0.000 1.098 5 K CA -0.534 55.779 56.287 0.043 0.000 0.916 5 K CB 0.524 33.028 32.500 0.007 0.000 1.209 5 K HN 0.381 nan 8.250 nan 0.000 0.461 6 L N 2.914 124.151 121.223 0.025 0.000 2.322 6 L HA 0.401 4.742 4.340 0.002 0.000 0.279 6 L C -0.277 176.578 176.870 -0.025 0.000 1.036 6 L CA -0.748 54.082 54.840 -0.016 0.000 0.807 6 L CB 1.804 43.939 42.059 0.127 0.000 1.226 6 L HN 0.216 nan 8.230 nan 0.000 0.433 7 V N 3.438 123.286 119.914 -0.110 0.000 2.487 7 V HA 0.481 4.603 4.120 0.002 0.000 0.298 7 V C -0.414 175.756 176.094 0.126 0.000 1.028 7 V CA -0.834 61.476 62.300 0.017 0.000 0.860 7 V CB 2.101 33.949 31.823 0.042 0.000 0.991 7 V HN 0.395 nan 8.190 nan 0.000 0.427 8 V N 6.813 126.816 119.914 0.149 0.000 2.364 8 V HA 0.498 4.620 4.120 0.002 0.000 0.272 8 V C -0.091 176.094 176.094 0.151 0.000 1.036 8 V CA -0.225 62.161 62.300 0.144 0.000 0.880 8 V CB 1.129 33.043 31.823 0.150 0.000 0.991 8 V HN 0.629 nan 8.190 nan 0.000 0.460 9 L N 4.044 125.363 121.223 0.160 0.000 2.319 9 L HA 1.061 5.403 4.340 0.002 0.000 0.267 9 L C 0.457 177.403 176.870 0.127 0.000 1.011 9 L CA -0.369 54.562 54.840 0.151 0.000 0.818 9 L CB 2.294 44.452 42.059 0.165 0.000 1.316 9 L HN 0.847 nan 8.230 nan 0.000 0.432 10 G N -0.083 108.787 108.800 0.118 0.000 2.353 10 G HA2 0.141 4.103 3.960 0.002 0.000 0.308 10 G HA3 0.141 4.103 3.960 0.002 0.000 0.308 10 G C -1.378 173.585 174.900 0.105 0.000 1.418 10 G CA -0.797 44.374 45.100 0.119 0.000 0.966 10 G HN 0.469 nan 8.290 nan 0.000 0.638 11 S N -0.954 114.810 115.700 0.106 0.000 2.596 11 S HA 0.575 5.046 4.470 0.002 0.000 0.260 11 S C 1.231 175.882 174.600 0.085 0.000 1.336 11 S CA 0.291 58.547 58.200 0.094 0.000 0.993 11 S CB 0.948 64.204 63.200 0.094 0.000 0.923 11 S HN 1.599 nan 8.310 nan 0.000 0.567 12 G N -0.741 108.115 108.800 0.094 0.000 2.441 12 G HA2 0.421 4.382 3.960 0.002 0.000 0.243 12 G HA3 0.421 4.382 3.960 0.002 0.000 0.243 12 G C 1.075 175.985 174.900 0.018 0.000 1.281 12 G CA -0.029 45.139 45.100 0.112 0.000 0.854 12 G HN 1.456 nan 8.290 nan 0.000 0.560 13 G N -0.142 108.554 108.800 -0.173 0.000 2.184 13 G HA2 -0.249 3.712 3.960 0.002 0.000 0.264 13 G HA3 -0.249 3.712 3.960 0.002 0.000 0.264 13 G C 1.306 176.061 174.900 -0.242 0.000 0.975 13 G CA 1.027 45.843 45.100 -0.473 0.000 0.642 13 G HN 1.931 nan 8.290 nan 0.000 0.536 14 V N -2.435 117.417 119.914 -0.102 0.000 2.809 14 V HA 0.493 4.614 4.120 0.002 0.000 0.256 14 V C 1.990 178.049 176.094 -0.059 0.000 1.080 14 V CA 1.842 64.116 62.300 -0.044 0.000 1.102 14 V CB -0.264 31.573 31.823 0.024 0.000 0.705 14 V HN 2.285 nan 8.190 nan 0.000 0.475 15 G N -0.011 108.747 108.800 -0.071 0.000 2.145 15 G HA2 -0.192 3.770 3.960 0.002 0.000 0.145 15 G HA3 -0.192 3.770 3.960 0.002 0.000 0.145 15 G C 0.522 175.426 174.900 0.006 0.000 1.017 15 G CA 0.263 45.345 45.100 -0.031 0.000 0.682 15 G HN 0.462 nan 8.290 nan 0.000 0.504 16 K N 0.427 120.836 120.400 0.016 0.000 2.032 16 K HA -0.064 4.257 4.320 0.002 0.000 0.209 16 K C 2.594 179.232 176.600 0.064 0.000 1.048 16 K CA 1.782 58.099 56.287 0.051 0.000 0.927 16 K CB -0.222 32.320 32.500 0.071 0.000 0.712 16 K HN 0.312 nan 8.250 nan 0.000 0.441 17 S N 0.699 116.433 115.700 0.056 0.000 2.368 17 S HA -0.103 4.369 4.470 0.002 0.000 0.224 17 S C 2.137 176.745 174.600 0.013 0.000 1.029 17 S CA 1.104 59.332 58.200 0.046 0.000 0.988 17 S CB -0.199 63.045 63.200 0.074 0.000 0.838 17 S HN 0.435 nan 8.310 nan 0.000 0.462 18 A N 1.442 124.280 122.820 0.030 0.000 1.908 18 A HA -0.046 4.275 4.320 0.002 0.000 0.218 18 A C 2.119 179.770 177.584 0.111 0.000 1.181 18 A CA 1.214 53.295 52.037 0.072 0.000 0.627 18 A CB -0.750 18.340 19.000 0.150 0.000 0.818 18 A HN 0.446 nan 8.150 nan 0.000 0.445 19 L N -0.933 120.346 121.223 0.094 0.000 2.017 19 L HA -0.162 4.180 4.340 0.002 0.000 0.208 19 L C 2.864 179.829 176.870 0.159 0.000 1.073 19 L CA 1.833 56.743 54.840 0.116 0.000 0.745 19 L CB -0.866 41.242 42.059 0.082 0.000 0.894 19 L HN 0.362 nan 8.230 nan 0.000 0.432 20 T N -0.698 113.915 114.554 0.099 0.000 2.708 20 T HA -0.165 4.186 4.350 0.002 0.000 0.266 20 T C 1.932 176.506 174.700 -0.210 0.000 1.037 20 T CA 1.455 63.533 62.100 -0.036 0.000 1.146 20 T CB -0.245 68.543 68.868 -0.133 0.000 0.865 20 T HN 0.056 nan 8.240 nan 0.000 0.435 21 V N 1.478 121.251 119.914 -0.235 0.000 2.515 21 V HA -0.143 3.979 4.120 0.002 0.000 0.250 21 V C 2.597 178.638 176.094 -0.088 0.000 1.058 21 V CA 1.559 63.716 62.300 -0.238 0.000 1.064 21 V CB -0.655 31.078 31.823 -0.151 0.000 0.675 21 V HN 0.359 nan 8.190 nan 0.000 0.461 22 Q N -0.051 119.757 119.800 0.013 0.000 2.079 22 Q HA -0.196 4.146 4.340 0.002 0.000 0.200 22 Q C 1.907 177.934 176.000 0.046 0.000 0.974 22 Q CA 1.984 57.823 55.803 0.061 0.000 0.840 22 Q CB -0.496 28.311 28.738 0.115 0.000 0.898 22 Q HN 0.579 nan 8.270 nan 0.000 0.430 23 F N -0.025 119.862 119.950 -0.105 0.000 2.113 23 F HA -0.112 4.415 4.527 0.000 0.000 0.297 23 F C 1.939 177.624 175.800 -0.191 0.000 1.103 23 F CA 1.698 59.601 58.000 -0.162 0.000 1.248 23 F CB -0.607 38.217 39.000 -0.294 0.000 0.999 23 F HN 0.069 nan 8.300 nan 0.000 0.475 24 V N -1.376 118.319 119.914 -0.364 0.000 2.346 24 V HA -0.112 4.009 4.120 0.002 0.000 0.244 24 V C 1.939 177.889 176.094 -0.240 0.000 1.037 24 V CA 1.838 63.899 62.300 -0.398 0.000 1.029 24 V CB -0.969 30.701 31.823 -0.255 0.000 0.663 24 V HN 0.408 nan 8.190 nan 0.000 0.454 25 Q N 0.891 120.593 119.800 -0.164 0.000 2.378 25 Q HA 0.336 4.678 4.340 0.002 0.000 0.216 25 Q C 1.512 177.470 176.000 -0.070 0.000 0.892 25 Q CA 0.896 56.644 55.803 -0.093 0.000 0.931 25 Q CB 0.486 29.195 28.738 -0.048 0.000 1.086 25 Q HN 1.054 nan 8.270 nan 0.000 0.528 26 G N 1.154 109.912 108.800 -0.069 0.000 2.176 26 G HA2 -0.256 3.705 3.960 0.002 0.000 0.252 26 G HA3 -0.256 3.705 3.960 0.002 0.000 0.252 26 G C 0.115 175.020 174.900 0.009 0.000 1.024 26 G CA 0.617 45.698 45.100 -0.031 0.000 0.755 26 G HN 0.523 nan 8.290 nan 0.000 0.507 27 I N -3.442 117.144 120.570 0.027 0.000 2.740 27 I HA 0.883 5.055 4.170 0.002 0.000 0.303 27 I C -0.501 175.698 176.117 0.136 0.000 1.044 27 I CA -1.949 59.390 61.300 0.065 0.000 1.064 27 I CB 1.962 39.982 38.000 0.032 0.000 1.249 27 I HN -0.070 nan 8.210 nan 0.000 0.433 28 F N 5.391 125.332 119.950 -0.014 0.000 2.404 28 F HA 0.565 5.094 4.527 0.003 0.000 0.354 28 F C -0.530 175.269 175.800 -0.002 0.000 1.122 28 F CA -0.953 57.040 58.000 -0.011 0.000 1.080 28 F CB 1.414 40.407 39.000 -0.011 0.000 1.131 28 F HN 0.250 nan 8.300 nan 0.000 0.471 29 V N 7.912 127.486 119.914 -0.568 0.000 2.372 29 V HA 0.090 4.211 4.120 0.002 0.000 0.261 29 V C 0.918 176.452 176.094 -0.933 0.000 1.055 29 V CA 0.111 62.096 62.300 -0.525 0.000 0.930 29 V CB 0.702 32.373 31.823 -0.254 0.000 1.031 29 V HN 0.862 nan 8.190 nan 0.000 0.479 30 E N 2.824 122.629 120.200 -0.658 0.000 2.112 30 E HA 0.004 4.355 4.350 0.002 0.000 0.190 30 E C 0.774 177.247 176.600 -0.212 0.000 0.979 30 E CA 0.593 56.708 56.400 -0.476 0.000 0.814 30 E CB 0.308 29.900 29.700 -0.181 0.000 0.762 30 E HN 0.575 nan 8.360 nan 0.000 0.460 31 K N 0.478 120.798 120.400 -0.134 0.000 2.154 31 K HA 0.071 4.392 4.320 0.002 0.000 0.264 31 K C -0.820 175.814 176.600 0.056 0.000 1.008 31 K CA -0.426 55.847 56.287 -0.024 0.000 0.937 31 K CB 0.652 33.141 32.500 -0.018 0.000 1.002 31 K HN -0.051 nan 8.250 nan 0.000 0.469 32 Y N 2.821 123.089 120.300 -0.053 0.000 2.504 32 Y HA 0.171 4.722 4.550 0.003 0.000 0.339 32 Y C -1.064 174.824 175.900 -0.020 0.000 0.974 32 Y CA -1.605 56.475 58.100 -0.033 0.000 1.232 32 Y CB 0.228 38.680 38.460 -0.013 0.000 1.108 32 Y HN 0.454 nan 8.280 nan 0.000 0.509 33 D N 8.392 128.875 120.400 0.138 0.000 2.453 33 D HA 0.367 5.009 4.640 0.002 0.000 0.238 33 D C -2.842 173.466 176.300 0.014 0.000 1.088 33 D CA -2.103 51.869 54.000 -0.046 0.000 0.854 33 D CB 1.516 42.316 40.800 0.001 0.000 1.076 33 D HN 0.294 nan 8.370 nan 0.000 0.533 34 P HA 0.063 nan 4.420 nan 0.000 0.261 34 P C -0.383 176.956 177.300 0.064 0.000 1.183 34 P CA 0.133 63.240 63.100 0.011 0.000 0.761 34 P CB 0.512 32.138 31.700 -0.123 0.000 0.785 35 T N 3.281 117.908 114.554 0.122 0.000 2.907 35 T HA 0.207 4.558 4.350 0.002 0.000 0.298 35 T C 1.522 176.263 174.700 0.068 0.000 1.017 35 T CA 0.034 62.190 62.100 0.093 0.000 1.118 35 T CB 0.518 69.453 68.868 0.112 0.000 0.948 35 T HN 0.255 nan 8.240 nan 0.000 0.531 36 I N 0.603 121.203 120.570 0.050 0.000 3.136 36 I HA 0.305 4.476 4.170 0.002 0.000 0.262 36 I C 0.874 177.018 176.117 0.044 0.000 1.132 36 I CA 0.193 61.521 61.300 0.047 0.000 1.450 36 I CB 0.497 38.519 38.000 0.036 0.000 1.315 36 I HN 0.549 nan 8.210 nan 0.000 0.460 37 E N 0.946 121.157 120.200 0.017 0.000 2.506 37 E HA 0.204 4.555 4.350 0.002 0.000 0.308 37 E C -1.955 174.615 176.600 -0.050 0.000 0.931 37 E CA -0.366 56.017 56.400 -0.029 0.000 0.800 37 E CB 1.708 31.399 29.700 -0.015 0.000 1.292 37 E HN 0.023 nan 8.360 nan 0.000 0.401 38 D N 2.098 122.457 120.400 -0.069 0.000 2.947 38 D HA 0.275 4.916 4.640 0.002 0.000 0.224 38 D C -1.309 174.897 176.300 -0.157 0.000 1.230 38 D CA -0.310 53.616 54.000 -0.124 0.000 0.871 38 D CB 2.162 42.949 40.800 -0.021 0.000 1.671 38 D HN 0.405 nan 8.370 nan 0.000 0.507 39 S N 1.056 116.570 115.700 -0.310 0.000 2.526 39 S HA 0.776 5.247 4.470 0.002 0.000 0.293 39 S C -1.238 173.109 174.600 -0.422 0.000 1.092 39 S CA -0.593 57.482 58.200 -0.209 0.000 0.980 39 S CB 1.535 64.664 63.200 -0.118 0.000 1.048 39 S HN 0.361 nan 8.310 nan 0.000 0.483 40 Y N 0.244 120.536 120.300 -0.013 0.000 2.576 40 Y HA 0.704 5.256 4.550 0.003 0.000 0.346 40 Y C 0.422 176.315 175.900 -0.012 0.000 1.018 40 Y CA -1.040 57.050 58.100 -0.017 0.000 1.050 40 Y CB 2.100 40.547 38.460 -0.023 0.000 1.280 40 Y HN 0.641 nan 8.280 nan 0.000 0.474 41 R N 1.478 122.061 120.500 0.138 0.000 2.621 41 R HA 0.567 4.908 4.340 0.002 0.000 0.284 41 R C -1.506 174.824 176.300 0.051 0.000 0.998 41 R CA -1.142 55.007 56.100 0.080 0.000 0.895 41 R CB 2.656 32.983 30.300 0.045 0.000 1.195 41 R HN 0.586 nan 8.270 nan 0.000 0.450 42 K N 1.836 122.259 120.400 0.038 0.000 2.535 42 K HA 0.150 4.471 4.320 0.002 0.000 0.251 42 K C -1.319 175.291 176.600 0.017 0.000 0.942 42 K CA -0.670 55.605 56.287 -0.020 0.000 0.798 42 K CB 2.143 34.557 32.500 -0.143 0.000 1.267 42 K HN 0.357 nan 8.250 nan 0.000 0.434 43 Q N 3.500 123.299 119.800 -0.001 0.000 2.294 43 Q HA 0.272 4.614 4.340 0.002 0.000 0.257 43 Q C -1.481 174.529 176.000 0.016 0.000 0.955 43 Q CA -0.129 55.687 55.803 0.023 0.000 0.936 43 Q CB 1.451 30.195 28.738 0.010 0.000 1.188 43 Q HN 0.494 nan 8.270 nan 0.000 0.420 44 V N 3.780 123.728 119.914 0.057 0.000 2.925 44 V HA 0.340 4.461 4.120 0.002 0.000 0.311 44 V C -1.052 175.052 176.094 0.016 0.000 1.104 44 V CA -0.758 61.579 62.300 0.062 0.000 0.954 44 V CB 2.242 34.184 31.823 0.197 0.000 1.022 44 V HN 0.855 nan 8.190 nan 0.000 0.427 45 E N 4.402 124.582 120.200 -0.033 0.000 2.044 45 E HA 0.495 4.847 4.350 0.002 0.000 0.282 45 E C -1.575 174.894 176.600 -0.219 0.000 1.031 45 E CA -0.334 56.017 56.400 -0.082 0.000 0.824 45 E CB 1.310 30.975 29.700 -0.059 0.000 1.076 45 E HN 0.538 nan 8.360 nan 0.000 0.395 46 V N 4.974 124.761 119.914 -0.213 0.000 2.409 46 V HA 0.125 4.246 4.120 0.002 0.000 0.291 46 V C -0.424 175.563 176.094 -0.179 0.000 1.020 46 V CA -0.724 61.383 62.300 -0.323 0.000 0.848 46 V CB 1.463 33.109 31.823 -0.295 0.000 0.990 46 V HN 0.834 nan 8.190 nan 0.000 0.430 47 D N 2.499 122.796 120.400 -0.170 0.000 2.723 47 D HA -0.225 4.417 4.640 0.002 0.000 0.236 47 D C 0.759 177.024 176.300 -0.060 0.000 1.138 47 D CA 1.108 55.055 54.000 -0.089 0.000 0.676 47 D CB -1.323 39.440 40.800 -0.061 0.000 1.069 47 D HN 1.067 nan 8.370 nan 0.000 0.430 48 C N -0.467 118.793 119.300 -0.066 0.000 4.432 48 C HA -0.253 4.209 4.460 0.002 0.000 0.294 48 C C -0.149 174.825 174.990 -0.027 0.000 1.398 48 C CA 0.855 59.849 59.018 -0.040 0.000 1.988 48 C CB -1.414 26.311 27.740 -0.025 0.000 1.251 48 C HN 0.466 nan 8.230 nan 0.000 0.791 49 Q N 0.352 120.133 119.800 -0.032 0.000 2.331 49 Q HA 0.421 4.762 4.340 0.002 0.000 0.272 49 Q C -0.632 175.370 176.000 0.004 0.000 1.062 49 Q CA -0.280 55.521 55.803 -0.004 0.000 0.806 49 Q CB 1.760 30.507 28.738 0.014 0.000 1.312 49 Q HN 0.565 nan 8.270 nan 0.000 0.431 50 Q N 1.184 120.997 119.800 0.022 0.000 2.297 50 Q HA 0.281 4.622 4.340 0.002 0.000 0.267 50 Q C -0.446 175.602 176.000 0.080 0.000 1.006 50 Q CA 0.268 56.092 55.803 0.035 0.000 0.896 50 Q CB 0.547 29.302 28.738 0.028 0.000 1.186 50 Q HN 0.570 nan 8.270 nan 0.000 0.392 51 C N 2.860 122.221 119.300 0.102 0.000 2.626 51 C HA 0.565 5.027 4.460 0.002 0.000 0.310 51 C C 0.001 175.101 174.990 0.184 0.000 1.191 51 C CA -0.885 58.258 59.018 0.208 0.000 1.517 51 C CB 1.332 29.203 27.740 0.217 0.000 2.102 51 C HN 0.801 nan 8.230 nan 0.000 0.479 52 M N 3.329 123.057 119.600 0.214 0.000 2.066 52 M HA 0.607 5.089 4.480 0.002 0.000 0.340 52 M C -1.281 175.148 176.300 0.215 0.000 1.053 52 M CA -0.645 54.746 55.300 0.152 0.000 0.983 52 M CB 0.224 32.874 32.600 0.083 0.000 1.520 52 M HN 0.479 nan 8.290 nan 0.000 0.428 53 L N 4.174 125.511 121.223 0.190 0.000 2.282 53 L HA 0.476 4.818 4.340 0.002 0.000 0.288 53 L C -0.183 176.771 176.870 0.140 0.000 1.033 53 L CA 0.075 55.035 54.840 0.201 0.000 0.807 53 L CB 1.422 43.609 42.059 0.213 0.000 1.209 53 L HN 0.646 nan 8.230 nan 0.000 0.423 54 E N 4.484 124.762 120.200 0.129 0.000 2.114 54 E HA 0.452 4.803 4.350 0.002 0.000 0.266 54 E C -1.188 175.471 176.600 0.098 0.000 0.896 54 E CA -0.416 56.040 56.400 0.093 0.000 0.750 54 E CB 0.778 30.516 29.700 0.064 0.000 1.121 54 E HN 0.494 nan 8.360 nan 0.000 0.413 55 I N 5.227 125.867 120.570 0.116 0.000 2.339 55 I HA 0.212 4.384 4.170 0.002 0.000 0.290 55 I C -0.585 175.618 176.117 0.144 0.000 0.994 55 I CA -1.011 60.368 61.300 0.132 0.000 1.191 55 I CB 1.216 39.279 38.000 0.105 0.000 1.343 55 I HN 0.446 nan 8.210 nan 0.000 0.458 56 L N 6.751 128.029 121.223 0.092 0.000 2.255 56 L HA 0.402 4.744 4.340 0.002 0.000 0.289 56 L C -0.481 176.435 176.870 0.077 0.000 1.046 56 L CA 0.045 54.905 54.840 0.034 0.000 0.816 56 L CB 0.800 42.825 42.059 -0.055 0.000 1.197 56 L HN 0.441 nan 8.230 nan 0.000 0.427 57 D N 3.089 123.558 120.400 0.116 0.000 2.280 57 D HA 0.347 4.988 4.640 0.002 0.000 0.243 57 D C -0.231 176.108 176.300 0.065 0.000 1.129 57 D CA -0.054 54.030 54.000 0.140 0.000 0.848 57 D CB 1.045 41.996 40.800 0.251 0.000 1.107 57 D HN 0.671 nan 8.370 nan 0.000 0.471 58 T N 0.454 115.050 114.554 0.070 0.000 2.944 58 T HA 0.735 5.086 4.350 0.002 0.000 0.284 58 T C 0.244 174.997 174.700 0.089 0.000 1.010 58 T CA -1.013 61.122 62.100 0.058 0.000 1.025 58 T CB 1.413 70.336 68.868 0.091 0.000 1.079 58 T HN 0.380 nan 8.240 nan 0.000 0.516 59 A N 0.641 123.517 122.820 0.093 0.000 2.409 59 A HA 0.574 4.895 4.320 0.002 0.000 0.262 59 A C 1.577 179.225 177.584 0.106 0.000 1.113 59 A CA -0.193 51.904 52.037 0.100 0.000 0.790 59 A CB -0.285 18.770 19.000 0.093 0.000 1.046 59 A HN 1.173 nan 8.150 nan 0.000 0.496 60 G N 1.333 110.200 108.800 0.113 0.000 2.443 60 G HA2 0.145 4.107 3.960 0.002 0.000 0.219 60 G HA3 0.145 4.107 3.960 0.002 0.000 0.219 60 G C 0.672 175.627 174.900 0.091 0.000 1.131 60 G CA 1.354 46.518 45.100 0.107 0.000 0.775 60 G HN 1.166 nan 8.290 nan 0.000 0.547 61 T N -1.227 113.376 114.554 0.081 0.000 2.906 61 T HA 0.584 4.935 4.350 0.002 0.000 0.302 61 T C -1.178 173.543 174.700 0.035 0.000 1.002 61 T CA -0.825 61.307 62.100 0.053 0.000 0.988 61 T CB 2.642 71.536 68.868 0.042 0.000 0.972 61 T HN -0.092 nan 8.240 nan 0.000 0.447 62 E N 2.354 122.573 120.200 0.031 0.000 2.151 62 E HA 0.173 4.524 4.350 0.002 0.000 0.275 62 E C 0.776 177.338 176.600 -0.063 0.000 0.936 62 E CA -0.473 55.938 56.400 0.019 0.000 0.777 62 E CB 2.468 32.215 29.700 0.078 0.000 1.108 62 E HN 0.871 nan 8.360 nan 0.000 0.401 63 Q N 2.709 122.392 119.800 -0.194 0.000 2.084 63 Q HA -0.082 4.260 4.340 0.002 0.000 0.202 63 Q C -0.327 175.403 176.000 -0.451 0.000 0.978 63 Q CA 1.282 56.828 55.803 -0.428 0.000 0.844 63 Q CB 0.182 28.463 28.738 -0.761 0.000 0.898 63 Q HN 0.310 nan 8.270 nan 0.000 0.426 64 F N 0.082 120.049 119.950 0.028 0.000 2.308 64 F HA 0.225 4.754 4.527 0.002 0.000 0.370 64 F C 1.097 176.909 175.800 0.020 0.000 1.100 64 F CA -0.483 57.528 58.000 0.018 0.000 1.108 64 F CB 1.154 40.161 39.000 0.012 0.000 1.293 64 F HN -0.144 nan 8.300 nan 0.000 0.478 65 T N 1.797 116.443 114.554 0.153 0.000 2.849 65 T HA -0.179 4.172 4.350 0.002 0.000 0.270 65 T C 2.106 176.855 174.700 0.082 0.000 1.066 65 T CA 1.693 63.851 62.100 0.096 0.000 1.130 65 T CB -0.025 68.880 68.868 0.060 0.000 0.864 65 T HN 0.648 nan 8.240 nan 0.000 0.481 66 A N 1.334 124.207 122.820 0.088 0.000 2.070 66 A HA 0.003 4.324 4.320 0.002 0.000 0.220 66 A C 2.302 179.883 177.584 -0.005 0.000 1.159 66 A CA 1.248 53.304 52.037 0.030 0.000 0.656 66 A CB -0.512 18.496 19.000 0.014 0.000 0.800 66 A HN 0.498 nan 8.150 nan 0.000 0.453 67 M N -0.527 119.092 119.600 0.032 0.000 2.213 67 M HA -0.100 4.381 4.480 0.002 0.000 0.263 67 M C 2.038 178.256 176.300 -0.136 0.000 1.062 67 M CA 1.220 56.491 55.300 -0.048 0.000 1.105 67 M CB -1.075 31.578 32.600 0.089 0.000 1.385 67 M HN 0.448 nan 8.290 nan 0.000 0.417 68 R N 0.385 120.896 120.500 0.018 0.000 2.120 68 R HA -0.155 4.187 4.340 0.002 0.000 0.234 68 R C 1.607 177.916 176.300 0.015 0.000 1.123 68 R CA 1.349 57.500 56.100 0.084 0.000 0.975 68 R CB -0.422 29.936 30.300 0.097 0.000 0.866 68 R HN 0.362 nan 8.270 nan 0.000 0.446 69 D N 0.834 121.212 120.400 -0.038 0.000 2.149 69 D HA -0.147 4.495 4.640 0.002 0.000 0.198 69 D C 1.885 178.146 176.300 -0.064 0.000 0.990 69 D CA 0.993 54.968 54.000 -0.041 0.000 0.839 69 D CB -0.147 40.625 40.800 -0.047 0.000 0.948 69 D HN 0.152 nan 8.370 nan 0.000 0.460 70 L N -0.644 120.464 121.223 -0.192 0.000 2.046 70 L HA -0.191 4.150 4.340 0.002 0.000 0.208 70 L C 2.057 178.834 176.870 -0.155 0.000 1.077 70 L CA 1.220 55.903 54.840 -0.262 0.000 0.747 70 L CB -0.506 41.262 42.059 -0.485 0.000 0.896 70 L HN 0.209 nan 8.230 nan 0.000 0.432 71 Y N -1.578 118.779 120.300 0.096 0.000 2.475 71 Y HA -0.031 4.521 4.550 0.003 0.000 0.289 71 Y C 2.541 178.561 175.900 0.199 0.000 1.121 71 Y CA 0.072 58.246 58.100 0.122 0.000 1.257 71 Y CB -0.118 38.417 38.460 0.125 0.000 1.026 71 Y HN 0.103 nan 8.280 nan 0.000 0.555 72 M N 0.023 119.824 119.600 0.336 0.000 2.288 72 M HA -0.144 4.337 4.480 0.002 0.000 0.266 72 M C 2.260 178.781 176.300 0.368 0.000 1.072 72 M CA 1.393 56.955 55.300 0.437 0.000 1.132 72 M CB -0.116 32.566 32.600 0.136 0.000 1.386 72 M HN 0.076 nan 8.290 nan 0.000 0.432 73 K N 0.637 121.150 120.400 0.188 0.000 2.026 73 K HA -0.166 4.155 4.320 0.002 0.000 0.208 73 K C 1.454 178.136 176.600 0.137 0.000 1.048 73 K CA 1.620 57.986 56.287 0.131 0.000 0.929 73 K CB 0.029 32.567 32.500 0.064 0.000 0.713 73 K HN 0.212 nan 8.250 nan 0.000 0.439 74 N N -0.018 118.763 118.700 0.136 0.000 2.354 74 N HA -0.018 4.724 4.740 0.002 0.000 0.179 74 N C 0.346 175.898 175.510 0.069 0.000 1.021 74 N CA 0.772 53.882 53.050 0.100 0.000 0.887 74 N CB -0.134 38.418 38.487 0.109 0.000 0.974 74 N HN 0.214 nan 8.380 nan 0.000 0.437 75 G N 0.116 108.961 108.800 0.075 0.000 2.380 75 G HA2 0.007 3.968 3.960 0.002 0.000 0.242 75 G HA3 0.007 3.968 3.960 0.002 0.000 0.242 75 G C 0.443 175.214 174.900 -0.216 0.000 1.298 75 G CA -0.237 44.755 45.100 -0.180 0.000 0.878 75 G HN 0.265 nan 8.290 nan 0.000 0.542 76 Q N 1.260 120.921 119.800 -0.232 0.000 2.226 76 Q HA 0.169 4.510 4.340 0.002 0.000 0.199 76 Q C 1.310 177.219 176.000 -0.152 0.000 0.945 76 Q CA 0.778 56.525 55.803 -0.094 0.000 0.861 76 Q CB 0.598 29.342 28.738 0.010 0.000 0.953 76 Q HN 0.599 nan 8.270 nan 0.000 0.490 77 G N -0.140 108.472 108.800 -0.314 0.000 2.524 77 G HA2 0.593 4.555 3.960 0.002 0.000 0.310 77 G HA3 0.593 4.555 3.960 0.002 0.000 0.310 77 G C -1.463 173.148 174.900 -0.481 0.000 1.279 77 G CA -0.479 44.488 45.100 -0.222 0.000 0.974 77 G HN -0.003 nan 8.290 nan 0.000 0.484 78 F N 0.514 120.486 119.950 0.037 0.000 2.540 78 F HA 0.677 5.205 4.527 0.003 0.000 0.317 78 F C 0.425 176.228 175.800 0.004 0.000 1.104 78 F CA -0.881 57.136 58.000 0.030 0.000 0.913 78 F CB 2.863 41.879 39.000 0.025 0.000 1.170 78 F HN 0.620 nan 8.300 nan 0.000 0.450 79 A N 3.719 126.635 122.820 0.159 0.000 2.267 79 A HA 0.750 5.071 4.320 0.002 0.000 0.315 79 A C -1.342 176.310 177.584 0.114 0.000 1.297 79 A CA -0.534 51.531 52.037 0.047 0.000 0.865 79 A CB 0.348 19.270 19.000 -0.130 0.000 1.165 79 A HN 0.644 nan 8.150 nan 0.000 0.513 80 L N 3.567 124.882 121.223 0.153 0.000 2.259 80 L HA 0.401 4.742 4.340 0.002 0.000 0.288 80 L C -0.207 176.785 176.870 0.204 0.000 1.051 80 L CA 0.177 55.136 54.840 0.197 0.000 0.824 80 L CB 1.328 43.549 42.059 0.270 0.000 1.206 80 L HN 0.452 nan 8.230 nan 0.000 0.429 81 V N 4.516 124.523 119.914 0.155 0.000 2.483 81 V HA 0.547 4.668 4.120 0.002 0.000 0.295 81 V C -0.438 175.779 176.094 0.204 0.000 1.035 81 V CA -0.770 61.594 62.300 0.107 0.000 0.896 81 V CB 1.122 32.955 31.823 0.016 0.000 0.986 81 V HN 0.640 nan 8.190 nan 0.000 0.447 82 Y N 1.394 121.759 120.300 0.107 0.000 2.634 82 Y HA 0.827 5.378 4.550 0.003 0.000 0.340 82 Y C -0.177 175.779 175.900 0.092 0.000 1.058 82 Y CA -1.217 56.962 58.100 0.131 0.000 1.081 82 Y CB 1.861 40.466 38.460 0.242 0.000 1.295 82 Y HN 0.469 nan 8.280 nan 0.000 0.487 83 S N 1.504 117.321 115.700 0.196 0.000 2.451 83 S HA 0.351 4.822 4.470 0.002 0.000 0.301 83 S C 0.719 175.418 174.600 0.165 0.000 1.116 83 S CA -0.769 57.462 58.200 0.052 0.000 1.093 83 S CB 0.249 63.478 63.200 0.047 0.000 1.017 83 S HN 0.866 nan 8.310 nan 0.000 0.482 84 I N 2.896 123.491 120.570 0.043 0.000 3.083 84 I HA 0.070 4.242 4.170 0.002 0.000 0.273 84 I C 1.529 177.680 176.117 0.057 0.000 1.297 84 I CA 1.212 62.569 61.300 0.095 0.000 1.452 84 I CB -0.690 37.323 38.000 0.021 0.000 1.078 84 I HN 0.677 nan 8.210 nan 0.000 0.484 85 T N -1.689 112.893 114.554 0.047 0.000 3.069 85 T HA 0.597 4.949 4.350 0.002 0.000 0.252 85 T C 0.587 175.314 174.700 0.046 0.000 1.053 85 T CA 0.130 62.249 62.100 0.031 0.000 0.964 85 T CB 0.124 69.002 68.868 0.016 0.000 1.005 85 T HN 0.390 nan 8.240 nan 0.000 0.532 86 A N 0.900 123.767 122.820 0.079 0.000 2.569 86 A HA 0.535 4.856 4.320 0.002 0.000 0.282 86 A C 0.841 178.496 177.584 0.118 0.000 1.165 86 A CA -0.719 51.370 52.037 0.085 0.000 0.747 86 A CB 1.017 20.068 19.000 0.084 0.000 1.215 86 A HN 0.225 nan 8.150 nan 0.000 0.431 87 Q N 1.028 120.877 119.800 0.083 0.000 2.096 87 Q HA -0.219 4.123 4.340 0.002 0.000 0.204 87 Q C 2.301 178.381 176.000 0.134 0.000 0.982 87 Q CA 2.155 58.013 55.803 0.092 0.000 0.850 87 Q CB -0.165 28.603 28.738 0.050 0.000 0.901 87 Q HN 1.012 nan 8.270 nan 0.000 0.422 88 S N 0.487 116.247 115.700 0.101 0.000 2.383 88 S HA -0.211 4.261 4.470 0.002 0.000 0.229 88 S C 2.160 176.826 174.600 0.110 0.000 1.030 88 S CA 1.707 59.962 58.200 0.091 0.000 1.002 88 S CB -1.035 62.207 63.200 0.070 0.000 0.829 88 S HN 0.585 nan 8.310 nan 0.000 0.467 89 T N -1.398 113.243 114.554 0.145 0.000 2.867 89 T HA -0.006 4.345 4.350 0.002 0.000 0.268 89 T C 1.451 176.275 174.700 0.206 0.000 1.057 89 T CA 0.901 63.106 62.100 0.174 0.000 1.136 89 T CB -0.813 68.177 68.868 0.202 0.000 0.874 89 T HN 0.447 nan 8.240 nan 0.000 0.466 90 F N 2.575 122.530 119.950 0.008 0.000 2.234 90 F HA 0.114 4.642 4.527 0.002 0.000 0.296 90 F C 2.049 177.765 175.800 -0.140 0.000 1.089 90 F CA 0.850 58.717 58.000 -0.221 0.000 1.343 90 F CB -0.159 38.609 39.000 -0.386 0.000 1.040 90 F HN 0.052 nan 8.300 nan 0.000 0.498 91 N N 0.495 119.187 118.700 -0.014 0.000 2.396 91 N HA -0.134 4.607 4.740 0.002 0.000 0.180 91 N C 1.046 176.519 175.510 -0.062 0.000 1.028 91 N CA 1.108 54.111 53.050 -0.078 0.000 0.893 91 N CB -0.468 38.034 38.487 0.025 0.000 0.967 91 N HN 0.366 nan 8.380 nan 0.000 0.440 92 D N 0.620 121.013 120.400 -0.012 0.000 2.269 92 D HA 0.020 4.661 4.640 0.002 0.000 0.208 92 D C 1.913 178.223 176.300 0.016 0.000 0.963 92 D CA 0.165 54.174 54.000 0.015 0.000 0.864 92 D CB 0.059 40.888 40.800 0.048 0.000 0.936 92 D HN 0.266 nan 8.370 nan 0.000 0.505 93 L N 0.357 121.581 121.223 0.001 0.000 2.275 93 L HA -0.160 4.182 4.340 0.002 0.000 0.215 93 L C 2.357 179.309 176.870 0.138 0.000 1.119 93 L CA 0.580 55.473 54.840 0.089 0.000 0.790 93 L CB -0.177 41.969 42.059 0.146 0.000 0.919 93 L HN -0.021 nan 8.230 nan 0.000 0.443 94 Q N 0.587 120.445 119.800 0.096 0.000 2.050 94 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 94 Q C 1.755 177.747 176.000 -0.012 0.000 0.980 94 Q CA 1.793 57.668 55.803 0.120 0.000 0.840 94 Q CB -0.062 28.720 28.738 0.073 0.000 0.898 94 Q HN 0.333 nan 8.270 nan 0.000 0.424 95 D N -0.472 119.918 120.400 -0.017 0.000 2.144 95 D HA -0.113 4.529 4.640 0.002 0.000 0.200 95 D C 1.876 178.134 176.300 -0.070 0.000 0.978 95 D CA 0.787 54.763 54.000 -0.040 0.000 0.833 95 D CB -0.052 40.737 40.800 -0.018 0.000 0.961 95 D HN 0.288 nan 8.370 nan 0.000 0.470 96 L N 0.350 121.536 121.223 -0.061 0.000 2.017 96 L HA -0.127 4.215 4.340 0.002 0.000 0.208 96 L C 2.678 179.433 176.870 -0.192 0.000 1.073 96 L CA 0.955 55.743 54.840 -0.086 0.000 0.745 96 L CB -0.253 41.788 42.059 -0.031 0.000 0.894 96 L HN -0.031 nan 8.230 nan 0.000 0.432 97 R N 0.360 120.691 120.500 -0.282 0.000 2.096 97 R HA -0.173 4.169 4.340 0.002 0.000 0.235 97 R C 2.034 178.104 176.300 -0.385 0.000 1.127 97 R CA 1.486 57.298 56.100 -0.480 0.000 0.968 97 R CB -0.046 29.677 30.300 -0.960 0.000 0.861 97 R HN 0.448 nan 8.270 nan 0.000 0.440 98 E N -0.014 120.018 120.200 -0.280 0.000 2.150 98 E HA -0.235 4.116 4.350 0.002 0.000 0.193 98 E C 1.981 178.481 176.600 -0.166 0.000 0.985 98 E CA 0.934 57.212 56.400 -0.202 0.000 0.814 98 E CB 0.004 29.623 29.700 -0.135 0.000 0.752 98 E HN 0.440 nan 8.360 nan 0.000 0.466 99 Q N 0.738 120.443 119.800 -0.158 0.000 2.119 99 Q HA -0.133 4.208 4.340 0.002 0.000 0.201 99 Q C 2.143 178.041 176.000 -0.170 0.000 0.972 99 Q CA 0.897 56.623 55.803 -0.128 0.000 0.847 99 Q CB 0.089 28.770 28.738 -0.096 0.000 0.903 99 Q HN 0.290 nan 8.270 nan 0.000 0.433 100 I N 0.502 120.915 120.570 -0.261 0.000 2.226 100 I HA -0.299 3.873 4.170 0.002 0.000 0.245 100 I C 2.087 178.048 176.117 -0.258 0.000 1.100 100 I CA 0.960 62.039 61.300 -0.368 0.000 1.374 100 I CB -0.207 37.425 38.000 -0.613 0.000 1.057 100 I HN 0.280 nan 8.210 nan 0.000 0.413 101 L N 0.205 121.290 121.223 -0.229 0.000 2.141 101 L HA -0.158 4.184 4.340 0.002 0.000 0.209 101 L C 2.723 179.527 176.870 -0.111 0.000 1.094 101 L CA 1.051 55.794 54.840 -0.162 0.000 0.763 101 L CB -0.601 41.355 42.059 -0.171 0.000 0.908 101 L HN 0.245 nan 8.230 nan 0.000 0.437 102 R N 0.113 120.548 120.500 -0.109 0.000 2.148 102 R HA -0.096 4.246 4.340 0.002 0.000 0.223 102 R C 2.061 178.325 176.300 -0.060 0.000 1.088 102 R CA 0.947 57.002 56.100 -0.075 0.000 0.985 102 R CB 0.053 30.310 30.300 -0.070 0.000 0.880 102 R HN 0.163 nan 8.270 nan 0.000 0.451 103 V N 0.943 120.816 119.914 -0.069 0.000 2.488 103 V HA -0.123 3.998 4.120 0.002 0.000 0.246 103 V C 1.869 177.949 176.094 -0.023 0.000 1.046 103 V CA 1.682 63.957 62.300 -0.042 0.000 1.053 103 V CB -0.175 31.624 31.823 -0.041 0.000 0.679 103 V HN 0.313 nan 8.190 nan 0.000 0.458 104 K N -1.162 119.221 120.400 -0.030 0.000 2.334 104 K HA 0.039 4.360 4.320 0.002 0.000 0.195 104 K C 0.495 177.087 176.600 -0.013 0.000 1.045 104 K CA 0.606 56.890 56.287 -0.005 0.000 1.004 104 K CB 0.249 32.756 32.500 0.012 0.000 0.837 104 K HN 0.310 nan 8.250 nan 0.000 0.510 105 D N 0.311 120.693 120.400 -0.030 0.000 2.978 105 D HA -0.125 4.516 4.640 0.002 0.000 0.205 105 D C -0.589 175.697 176.300 -0.024 0.000 1.093 105 D CA 1.401 55.384 54.000 -0.028 0.000 1.006 105 D CB -1.418 39.371 40.800 -0.018 0.000 1.116 105 D HN 0.176 nan 8.370 nan 0.000 0.419 106 T N 0.224 114.765 114.554 -0.022 0.000 2.779 106 T HA 0.330 4.682 4.350 0.002 0.000 0.280 106 T C 1.215 175.898 174.700 -0.028 0.000 0.987 106 T CA -0.553 61.538 62.100 -0.015 0.000 0.966 106 T CB 1.901 70.771 68.868 0.003 0.000 0.933 106 T HN -0.062 nan 8.240 nan 0.000 0.442 107 E N 1.350 121.534 120.200 -0.028 0.000 2.478 107 E HA -0.062 4.289 4.350 0.002 0.000 0.198 107 E C 0.323 176.906 176.600 -0.027 0.000 1.046 107 E CA 0.462 56.839 56.400 -0.039 0.000 0.870 107 E CB 0.315 29.998 29.700 -0.029 0.000 0.818 107 E HN 0.457 nan 8.360 nan 0.000 0.527 108 D N 0.747 121.143 120.400 -0.007 0.000 2.441 108 D HA 0.197 4.838 4.640 0.002 0.000 0.231 108 D C -1.415 174.903 176.300 0.030 0.000 1.073 108 D CA -0.276 53.732 54.000 0.013 0.000 0.850 108 D CB 1.149 41.962 40.800 0.023 0.000 1.062 108 D HN -0.238 nan 8.370 nan 0.000 0.524 109 V N 5.695 125.632 119.914 0.038 0.000 2.668 109 V HA 0.328 4.449 4.120 0.002 0.000 0.304 109 V C -2.220 173.945 176.094 0.119 0.000 1.071 109 V CA -1.450 60.903 62.300 0.089 0.000 0.894 109 V CB 2.258 34.126 31.823 0.074 0.000 1.008 109 V HN 0.444 nan 8.190 nan 0.000 0.425 110 P HA 0.259 nan 4.420 nan 0.000 0.265 110 P C -0.769 176.635 177.300 0.173 0.000 1.222 110 P CA 0.147 63.324 63.100 0.128 0.000 0.767 110 P CB 0.487 32.249 31.700 0.102 0.000 0.801 111 M N 2.518 122.205 119.600 0.145 0.000 2.721 111 M HA 0.656 5.137 4.480 0.002 0.000 0.271 111 M C -1.676 174.704 176.300 0.134 0.000 1.259 111 M CA -1.251 54.148 55.300 0.165 0.000 0.835 111 M CB 2.721 35.429 32.600 0.180 0.000 1.689 111 M HN 0.148 nan 8.290 nan 0.000 0.470 112 I N 2.033 122.680 120.570 0.127 0.000 2.607 112 I HA 0.503 4.674 4.170 0.002 0.000 0.290 112 I C -2.067 174.146 176.117 0.160 0.000 1.129 112 I CA -1.123 60.241 61.300 0.108 0.000 1.042 112 I CB 2.237 40.228 38.000 -0.014 0.000 1.242 112 I HN 0.831 nan 8.210 nan 0.000 0.421 113 L N 8.786 130.163 121.223 0.257 0.000 2.290 113 L HA 0.561 4.903 4.340 0.002 0.000 0.284 113 L C -1.165 175.813 176.870 0.180 0.000 1.078 113 L CA -0.004 55.053 54.840 0.362 0.000 0.815 113 L CB 1.357 43.729 42.059 0.522 0.000 1.162 113 L HN 0.362 nan 8.230 nan 0.000 0.435 114 V N 4.736 124.707 119.914 0.095 0.000 2.407 114 V HA 0.554 4.675 4.120 0.002 0.000 0.291 114 V C 0.555 176.372 176.094 -0.461 0.000 1.018 114 V CA -0.506 61.673 62.300 -0.202 0.000 0.842 114 V CB 1.356 33.051 31.823 -0.213 0.000 0.996 114 V HN 0.891 nan 8.190 nan 0.000 0.426 115 G N 2.991 111.392 108.800 -0.666 0.000 2.571 115 G HA2 0.343 4.304 3.960 0.002 0.000 0.327 115 G HA3 0.343 4.304 3.960 0.002 0.000 0.327 115 G C -0.238 174.318 174.900 -0.573 0.000 1.008 115 G CA -0.272 44.166 45.100 -1.103 0.000 1.136 115 G HN 0.612 nan 8.290 nan 0.000 0.444 116 N N 1.284 119.695 118.700 -0.482 0.000 2.434 116 N HA 0.266 5.008 4.740 0.002 0.000 0.266 116 N C 0.746 176.149 175.510 -0.178 0.000 1.223 116 N CA -0.395 52.499 53.050 -0.260 0.000 0.972 116 N CB 0.447 38.824 38.487 -0.182 0.000 1.207 116 N HN 0.495 nan 8.380 nan 0.000 0.525 117 K N -0.493 119.833 120.400 -0.124 0.000 3.251 117 K HA -0.178 4.144 4.320 0.002 0.000 0.282 117 K C 0.804 177.353 176.600 -0.086 0.000 1.201 117 K CA 0.754 56.990 56.287 -0.085 0.000 0.827 117 K CB -2.605 29.864 32.500 -0.053 0.000 1.286 117 K HN 0.712 nan 8.250 nan 0.000 0.503 118 C N -0.408 118.828 119.300 -0.107 0.000 2.466 118 C HA -0.051 4.411 4.460 0.002 0.000 0.283 118 C C 1.942 176.887 174.990 -0.075 0.000 1.472 118 C CA 0.707 59.672 59.018 -0.089 0.000 1.765 118 C CB -0.619 27.059 27.740 -0.103 0.000 1.724 118 C HN 0.563 nan 8.230 nan 0.000 0.560 119 D N 1.165 121.515 120.400 -0.082 0.000 2.347 119 D HA -0.058 4.584 4.640 0.002 0.000 0.213 119 D C 1.017 177.284 176.300 -0.055 0.000 0.985 119 D CA 0.458 54.412 54.000 -0.077 0.000 0.879 119 D CB -0.338 40.400 40.800 -0.104 0.000 0.919 119 D HN 0.582 nan 8.370 nan 0.000 0.526 120 L N 1.451 122.647 121.223 -0.046 0.000 2.865 120 L HA 0.192 4.533 4.340 0.002 0.000 0.233 120 L C 1.524 178.380 176.870 -0.025 0.000 1.320 120 L CA -0.350 54.473 54.840 -0.029 0.000 1.225 120 L CB 0.498 42.545 42.059 -0.020 0.000 1.542 120 L HN -0.174 nan 8.230 nan 0.000 0.432 121 E N 0.999 121.183 120.200 -0.027 0.000 2.118 121 E HA -0.242 4.109 4.350 0.002 0.000 0.195 121 E C 1.391 177.981 176.600 -0.017 0.000 0.992 121 E CA 1.605 57.991 56.400 -0.023 0.000 0.804 121 E CB 0.199 29.885 29.700 -0.024 0.000 0.741 121 E HN 0.426 nan 8.360 nan 0.000 0.458 122 D N 0.062 120.453 120.400 -0.015 0.000 2.264 122 D HA -0.114 4.527 4.640 0.002 0.000 0.208 122 D C 0.809 177.104 176.300 -0.008 0.000 0.966 122 D CA 0.844 54.837 54.000 -0.011 0.000 0.864 122 D CB 0.008 40.802 40.800 -0.009 0.000 0.933 122 D HN 0.443 nan 8.370 nan 0.000 0.499 123 E N 0.107 120.303 120.200 -0.008 0.000 2.476 123 E HA 0.059 4.410 4.350 0.002 0.000 0.196 123 E C 0.575 177.172 176.600 -0.004 0.000 1.029 123 E CA -0.350 56.048 56.400 -0.003 0.000 0.896 123 E CB 0.637 30.338 29.700 0.001 0.000 1.012 123 E HN 0.049 nan 8.360 nan 0.000 0.475 124 R N 1.667 122.161 120.500 -0.010 0.000 2.484 124 R HA 0.005 4.346 4.340 0.002 0.000 0.293 124 R C 0.699 176.988 176.300 -0.017 0.000 1.023 124 R CA 0.290 56.382 56.100 -0.012 0.000 1.037 124 R CB 0.523 30.813 30.300 -0.017 0.000 0.951 124 R HN 0.063 nan 8.270 nan 0.000 0.418 125 V N 1.691 121.594 119.914 -0.019 0.000 3.398 125 V HA 0.275 4.396 4.120 0.002 0.000 0.298 125 V C -0.315 175.735 176.094 -0.074 0.000 1.496 125 V CA -0.380 61.901 62.300 -0.032 0.000 1.044 125 V CB 0.973 32.788 31.823 -0.013 0.000 0.880 125 V HN 0.307 nan 8.190 nan 0.000 0.443 126 V N 1.788 121.648 119.914 -0.091 0.000 2.483 126 V HA 0.837 4.959 4.120 0.002 0.000 0.297 126 V C 0.891 176.892 176.094 -0.156 0.000 1.027 126 V CA 0.002 62.172 62.300 -0.216 0.000 0.855 126 V CB 1.188 32.847 31.823 -0.274 0.000 0.995 126 V HN 0.428 nan 8.190 nan 0.000 0.424 127 G N 2.352 111.037 108.800 -0.191 0.000 2.539 127 G HA2 0.286 4.247 3.960 0.002 0.000 0.258 127 G HA3 0.286 4.247 3.960 0.002 0.000 0.258 127 G C 0.607 175.460 174.900 -0.079 0.000 1.202 127 G CA -0.227 44.805 45.100 -0.114 0.000 0.851 127 G HN 0.773 nan 8.290 nan 0.000 0.556 128 K N -0.376 120.021 120.400 -0.005 0.000 2.025 128 K HA -0.074 4.247 4.320 0.002 0.000 0.207 128 K C 2.141 178.721 176.600 -0.034 0.000 1.049 128 K CA 1.164 57.502 56.287 0.085 0.000 0.933 128 K CB -0.039 32.522 32.500 0.102 0.000 0.714 128 K HN 0.505 nan 8.250 nan 0.000 0.438 129 E N 0.723 120.879 120.200 -0.074 0.000 2.110 129 E HA -0.243 4.108 4.350 0.002 0.000 0.193 129 E C 1.979 178.462 176.600 -0.195 0.000 0.988 129 E CA 1.101 57.426 56.400 -0.125 0.000 0.804 129 E CB 0.041 29.690 29.700 -0.085 0.000 0.745 129 E HN 0.435 nan 8.360 nan 0.000 0.458 130 Q N -0.220 119.463 119.800 -0.196 0.000 2.096 130 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 130 Q C 2.055 177.897 176.000 -0.263 0.000 0.982 130 Q CA 1.770 57.433 55.803 -0.233 0.000 0.850 130 Q CB -0.247 28.302 28.738 -0.315 0.000 0.901 130 Q HN 0.260 nan 8.270 nan 0.000 0.422 131 G N 0.003 108.599 108.800 -0.340 0.000 2.403 131 G HA2 -0.267 3.694 3.960 0.002 0.000 0.216 131 G HA3 -0.267 3.694 3.960 0.002 0.000 0.216 131 G C 1.229 175.545 174.900 -0.973 0.000 1.154 131 G CA 0.596 45.476 45.100 -0.366 0.000 0.784 131 G HN 0.371 nan 8.290 nan 0.000 0.538 132 Q N 0.102 119.247 119.800 -1.092 0.000 2.124 132 Q HA -0.086 4.256 4.340 0.002 0.000 0.202 132 Q C 2.388 178.116 176.000 -0.452 0.000 0.977 132 Q CA 1.258 56.529 55.803 -0.887 0.000 0.850 132 Q CB -0.002 28.467 28.738 -0.449 0.000 0.901 132 Q HN 0.346 nan 8.270 nan 0.000 0.429 133 N N 0.083 118.580 118.700 -0.338 0.000 2.188 133 N HA -0.143 4.598 4.740 0.002 0.000 0.184 133 N C 1.552 176.902 175.510 -0.267 0.000 1.018 133 N CA 0.680 53.594 53.050 -0.227 0.000 0.858 133 N CB -0.224 38.165 38.487 -0.163 0.000 0.989 133 N HN 0.193 nan 8.380 nan 0.000 0.426 134 L N 1.085 122.095 121.223 -0.354 0.000 2.056 134 L HA 0.006 4.347 4.340 0.002 0.000 0.207 134 L C 2.069 178.506 176.870 -0.723 0.000 1.078 134 L CA 1.470 55.958 54.840 -0.588 0.000 0.749 134 L CB -0.861 40.769 42.059 -0.715 0.000 0.901 134 L HN 0.115 nan 8.230 nan 0.000 0.433 135 A N -0.346 122.176 122.820 -0.497 0.000 1.877 135 A HA -0.272 4.049 4.320 0.002 0.000 0.216 135 A C 2.544 180.092 177.584 -0.059 0.000 1.186 135 A CA 1.919 53.834 52.037 -0.203 0.000 0.620 135 A CB -0.700 18.259 19.000 -0.068 0.000 0.822 135 A HN 0.512 nan 8.150 nan 0.000 0.443 136 R N -0.558 119.876 120.500 -0.110 0.000 2.096 136 R HA -0.191 4.151 4.340 0.002 0.000 0.235 136 R C 2.380 178.676 176.300 -0.007 0.000 1.127 136 R CA 1.797 57.872 56.100 -0.040 0.000 0.968 136 R CB -0.295 29.965 30.300 -0.067 0.000 0.861 136 R HN 0.717 nan 8.270 nan 0.000 0.440 137 Q N -0.722 119.041 119.800 -0.062 0.000 2.291 137 Q HA -0.140 4.201 4.340 0.002 0.000 0.205 137 Q C 0.003 176.119 176.000 0.193 0.000 0.970 137 Q CA 0.812 56.617 55.803 0.003 0.000 0.876 137 Q CB 0.176 28.861 28.738 -0.087 0.000 0.935 137 Q HN 0.372 nan 8.270 nan 0.000 0.455 138 W N -0.086 121.198 121.300 -0.026 0.000 3.040 138 W HA 0.250 4.911 4.660 0.002 0.000 0.444 138 W C -0.216 176.302 176.519 -0.003 0.000 0.793 138 W CA -1.225 56.108 57.345 -0.018 0.000 2.104 138 W CB -0.991 28.459 29.460 -0.016 0.000 1.060 138 W HN 0.127 nan 8.180 nan 0.000 0.842 139 C N 2.168 121.581 119.300 0.189 0.000 4.209 139 C HA -0.268 4.194 4.460 0.002 0.000 0.305 139 C C 0.960 176.015 174.990 0.108 0.000 1.339 139 C CA 0.069 59.155 59.018 0.113 0.000 2.062 139 C CB -2.706 25.085 27.740 0.084 0.000 1.307 139 C HN 0.682 nan 8.230 nan 0.000 0.706 140 N N -2.641 116.119 118.700 0.100 0.000 2.735 140 N HA -0.240 4.501 4.740 0.002 0.000 0.248 140 N C 0.313 175.892 175.510 0.115 0.000 1.083 140 N CA 1.278 54.380 53.050 0.085 0.000 0.703 140 N CB -1.280 37.245 38.487 0.063 0.000 1.005 140 N HN 1.021 nan 8.380 nan 0.000 0.550 141 C N 0.956 120.357 119.300 0.169 0.000 2.634 141 C HA 0.419 4.881 4.460 0.002 0.000 0.417 141 C C 1.611 176.717 174.990 0.194 0.000 1.334 141 C CA 0.003 59.144 59.018 0.205 0.000 1.829 141 C CB -0.542 27.401 27.740 0.339 0.000 2.665 141 C HN 0.502 nan 8.230 nan 0.000 0.614 142 A N 5.013 127.935 122.820 0.169 0.000 2.507 142 A HA 0.504 4.825 4.320 0.002 0.000 0.235 142 A C -0.584 177.145 177.584 0.242 0.000 1.070 142 A CA 0.259 52.391 52.037 0.157 0.000 0.768 142 A CB 0.004 19.059 19.000 0.092 0.000 1.011 142 A HN 1.377 nan 8.150 nan 0.000 0.502 143 F N 1.732 121.705 119.950 0.038 0.000 2.619 143 F HA 0.674 5.203 4.527 0.003 0.000 0.308 143 F C -1.047 174.758 175.800 0.007 0.000 1.097 143 F CA -0.850 57.172 58.000 0.038 0.000 0.953 143 F CB 1.608 40.634 39.000 0.044 0.000 1.287 143 F HN 0.855 nan 8.300 nan 0.000 0.446 144 L N 1.900 122.429 121.223 -1.156 0.000 2.724 144 L HA 0.599 4.941 4.340 0.002 0.000 0.258 144 L C -2.085 174.208 176.870 -0.962 0.000 0.967 144 L CA -0.841 53.466 54.840 -0.889 0.000 0.891 144 L CB 2.323 44.145 42.059 -0.395 0.000 1.456 144 L HN 0.666 nan 8.230 nan 0.000 0.416 145 E N 1.683 121.520 120.200 -0.605 0.000 2.191 145 E HA 0.639 4.990 4.350 0.002 0.000 0.274 145 E C -0.852 175.574 176.600 -0.289 0.000 0.948 145 E CA -0.545 55.610 56.400 -0.408 0.000 0.802 145 E CB 2.253 31.816 29.700 -0.227 0.000 1.137 145 E HN 0.778 nan 8.360 nan 0.000 0.397 146 S N 0.975 116.519 115.700 -0.261 0.000 2.704 146 S HA 0.669 5.141 4.470 0.002 0.000 0.296 146 S C -0.723 173.778 174.600 -0.165 0.000 1.138 146 S CA -0.853 57.226 58.200 -0.202 0.000 0.875 146 S CB 2.019 65.093 63.200 -0.209 0.000 1.151 146 S HN 0.265 nan 8.310 nan 0.000 0.500 147 S N -0.534 115.081 115.700 -0.141 0.000 2.750 147 S HA 0.602 5.073 4.470 0.002 0.000 0.276 147 S C 0.508 175.024 174.600 -0.140 0.000 1.165 147 S CA -0.129 57.987 58.200 -0.140 0.000 1.047 147 S CB 0.802 63.913 63.200 -0.148 0.000 1.056 147 S HN 1.320 nan 8.310 nan 0.000 0.481 148 A N 4.713 127.468 122.820 -0.107 0.000 2.015 148 A HA 0.024 4.345 4.320 0.002 0.000 0.219 148 A C 1.933 179.331 177.584 -0.310 0.000 1.163 148 A CA 1.490 53.494 52.037 -0.054 0.000 0.646 148 A CB -0.314 18.770 19.000 0.140 0.000 0.806 148 A HN 0.784 nan 8.150 nan 0.000 0.448 149 K N -0.503 119.524 120.400 -0.623 0.000 2.044 149 K HA 0.005 4.326 4.320 0.002 0.000 0.204 149 K C 1.557 177.827 176.600 -0.551 0.000 1.049 149 K CA 1.438 57.043 56.287 -1.137 0.000 0.945 149 K CB -0.070 31.841 32.500 -0.982 0.000 0.724 149 K HN 0.353 nan 8.250 nan 0.000 0.440 150 S N 0.717 116.221 115.700 -0.326 0.000 2.593 150 S HA 0.117 4.589 4.470 0.002 0.000 0.217 150 S C -0.560 173.952 174.600 -0.146 0.000 0.966 150 S CA 0.030 58.110 58.200 -0.200 0.000 0.914 150 S CB 0.055 63.164 63.200 -0.151 0.000 0.776 150 S HN 0.289 nan 8.310 nan 0.000 0.523 151 K N 0.934 121.245 120.400 -0.149 0.000 3.244 151 K HA -0.156 4.166 4.320 0.002 0.000 0.270 151 K C -0.958 175.594 176.600 -0.079 0.000 1.016 151 K CA 0.424 56.657 56.287 -0.091 0.000 0.754 151 K CB -1.728 30.733 32.500 -0.065 0.000 1.326 151 K HN 0.404 nan 8.250 nan 0.000 0.465 152 I N 1.110 121.623 120.570 -0.095 0.000 2.362 152 I HA 0.144 4.316 4.170 0.002 0.000 0.289 152 I C 0.404 176.457 176.117 -0.108 0.000 0.994 152 I CA -0.825 60.419 61.300 -0.093 0.000 1.158 152 I CB 1.517 39.457 38.000 -0.100 0.000 1.315 152 I HN 0.278 nan 8.210 nan 0.000 0.451 153 N N 3.407 122.045 118.700 -0.103 0.000 2.725 153 N HA -0.151 4.591 4.740 0.002 0.000 0.249 153 N C 0.812 176.231 175.510 -0.152 0.000 1.103 153 N CA 0.618 53.588 53.050 -0.132 0.000 0.707 153 N CB -1.166 37.224 38.487 -0.163 0.000 1.043 153 N HN 0.408 nan 8.380 nan 0.000 0.553 154 V N 0.053 119.906 119.914 -0.102 0.000 2.255 154 V HA -0.171 3.950 4.120 0.002 0.000 0.243 154 V C 1.992 178.038 176.094 -0.081 0.000 1.038 154 V CA 1.901 64.169 62.300 -0.052 0.000 1.008 154 V CB -0.241 31.607 31.823 0.042 0.000 0.645 154 V HN 0.353 nan 8.190 nan 0.000 0.449 155 N N 0.277 118.918 118.700 -0.099 0.000 2.104 155 N HA -0.178 4.563 4.740 0.002 0.000 0.190 155 N C 1.764 176.881 175.510 -0.656 0.000 1.024 155 N CA 1.335 54.166 53.050 -0.365 0.000 0.853 155 N CB -0.417 37.787 38.487 -0.471 0.000 1.008 155 N HN 0.490 nan 8.380 nan 0.000 0.424 156 E N 0.680 120.653 120.200 -0.378 0.000 2.130 156 E HA -0.116 4.235 4.350 0.002 0.000 0.196 156 E C 1.970 178.409 176.600 -0.268 0.000 0.998 156 E CA 0.613 56.871 56.400 -0.236 0.000 0.806 156 E CB -0.316 29.298 29.700 -0.144 0.000 0.738 156 E HN 0.436 nan 8.360 nan 0.000 0.459 157 I N -0.376 119.950 120.570 -0.406 0.000 2.163 157 I HA -0.288 3.883 4.170 0.002 0.000 0.243 157 I C 1.761 177.493 176.117 -0.643 0.000 1.085 157 I CA 1.310 62.268 61.300 -0.570 0.000 1.347 157 I CB -0.289 37.190 38.000 -0.867 0.000 1.044 157 I HN 0.079 nan 8.210 nan 0.000 0.408 158 F N -0.527 119.152 119.950 -0.452 0.000 2.187 158 F HA -0.120 4.408 4.527 0.001 0.000 0.295 158 F C 2.389 178.116 175.800 -0.121 0.000 1.091 158 F CA 1.076 58.827 58.000 -0.415 0.000 1.308 158 F CB -0.838 37.618 39.000 -0.907 0.000 1.030 158 F HN -0.023 nan 8.300 nan 0.000 0.487 159 Y N -0.088 120.178 120.300 -0.057 0.000 2.181 159 Y HA -0.298 4.253 4.550 0.000 0.000 0.288 159 Y C 2.527 178.379 175.900 -0.079 0.000 1.146 159 Y CA 0.812 58.888 58.100 -0.041 0.000 1.164 159 Y CB -0.348 38.110 38.460 -0.003 0.000 0.982 159 Y HN 0.118 nan 8.280 nan 0.000 0.515 160 D N 0.712 121.153 120.400 0.069 0.000 2.144 160 D HA -0.160 4.481 4.640 0.002 0.000 0.200 160 D C 2.102 178.392 176.300 -0.016 0.000 0.978 160 D CA 0.854 54.859 54.000 0.009 0.000 0.833 160 D CB 0.002 40.786 40.800 -0.027 0.000 0.961 160 D HN 0.329 nan 8.370 nan 0.000 0.470 161 L N 0.368 121.563 121.223 -0.046 0.000 2.083 161 L HA -0.163 4.178 4.340 0.002 0.000 0.209 161 L C 2.706 179.544 176.870 -0.052 0.000 1.083 161 L CA 0.528 55.344 54.840 -0.039 0.000 0.752 161 L CB -0.252 41.774 42.059 -0.055 0.000 0.899 161 L HN -0.024 nan 8.230 nan 0.000 0.433 162 V N -0.209 119.632 119.914 -0.120 0.000 2.343 162 V HA -0.274 3.848 4.120 0.002 0.000 0.247 162 V C 2.583 178.581 176.094 -0.160 0.000 1.051 162 V CA 1.685 63.793 62.300 -0.320 0.000 1.036 162 V CB -0.625 30.923 31.823 -0.459 0.000 0.654 162 V HN 0.427 nan 8.190 nan 0.000 0.451 163 R N -0.262 120.193 120.500 -0.074 0.000 2.091 163 R HA -0.199 4.143 4.340 0.002 0.000 0.238 163 R C 2.402 178.709 176.300 0.013 0.000 1.136 163 R CA 1.692 57.779 56.100 -0.021 0.000 0.959 163 R CB -0.360 29.938 30.300 -0.004 0.000 0.856 163 R HN 0.618 nan 8.270 nan 0.000 0.437 164 Q N 0.329 120.140 119.800 0.018 0.000 2.119 164 Q HA -0.107 4.234 4.340 0.002 0.000 0.201 164 Q C 2.205 178.243 176.000 0.063 0.000 0.972 164 Q CA 1.181 57.010 55.803 0.042 0.000 0.847 164 Q CB -0.076 28.690 28.738 0.047 0.000 0.903 164 Q HN 0.397 nan 8.270 nan 0.000 0.433 165 I N 2.058 122.674 120.570 0.077 0.000 2.179 165 I HA -0.271 3.901 4.170 0.002 0.000 0.242 165 I C 1.497 177.705 176.117 0.152 0.000 1.088 165 I CA 1.065 62.449 61.300 0.141 0.000 1.357 165 I CB -0.496 37.655 38.000 0.251 0.000 1.051 165 I HN 0.337 nan 8.210 nan 0.000 0.409 166 N N 2.400 121.194 118.700 0.156 0.000 2.482 166 N HA 0.027 4.768 4.740 0.002 0.000 0.220 166 N C -0.197 175.360 175.510 0.079 0.000 1.255 166 N CA -0.127 53.003 53.050 0.133 0.000 0.850 166 N CB 0.017 38.591 38.487 0.145 0.000 1.127 166 N HN 0.334 nan 8.380 nan 0.000 0.475 167 R N 0.000 120.543 120.500 0.072 0.000 2.786 167 R HA 0.000 4.341 4.340 0.002 0.000 0.208 167 R CA 0.000 56.133 56.100 0.054 0.000 0.921 167 R CB 0.000 30.330 30.300 0.050 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535