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 3knh_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 R N 1.262 121.768 120.500 0.010 0.000 2.128 3 R HA 0.144 4.484 4.340 0.000 0.000 0.211 3 R C 1.909 178.212 176.300 0.005 0.000 1.067 3 R CA 1.099 57.205 56.100 0.010 0.000 1.010 3 R CB 0.053 30.359 30.300 0.010 0.000 0.922 3 R HN 0.784 nan 8.270 nan 0.000 0.457 4 R N -0.248 120.255 120.500 0.003 0.000 2.043 4 R HA 0.094 4.434 4.340 0.000 0.000 0.221 4 R C 0.196 176.495 176.300 -0.002 0.000 1.196 4 R CA 0.799 56.899 56.100 0.000 0.000 0.949 4 R CB 0.027 30.327 30.300 0.000 0.000 0.838 4 R HN -0.123 nan 8.270 nan 0.000 0.446 5 R N 1.137 121.636 120.500 -0.001 0.000 2.407 5 R HA 0.185 4.525 4.340 0.000 0.000 0.303 5 R C -0.465 175.834 176.300 -0.002 0.000 0.981 5 R CA -0.470 55.628 56.100 -0.003 0.000 0.905 5 R CB 0.984 31.282 30.300 -0.002 0.000 1.099 5 R HN 0.092 nan 8.270 nan 0.000 0.459 6 R N 2.929 123.426 120.500 -0.006 0.000 2.586 6 R HA 0.080 4.420 4.340 0.000 0.000 0.346 6 R C -0.240 176.059 176.300 -0.002 0.000 1.044 6 R CA 0.187 56.283 56.100 -0.006 0.000 1.004 6 R CB -0.237 30.056 30.300 -0.011 0.000 0.968 6 R HN 0.792 nan 8.270 nan 0.000 0.438 7 A N 4.019 126.840 122.820 0.001 0.000 2.704 7 A HA -0.166 4.154 4.320 0.000 0.000 0.238 7 A C -0.001 177.584 177.584 0.001 0.000 1.231 7 A CA 0.686 52.724 52.037 0.003 0.000 1.004 7 A CB 0.144 19.148 19.000 0.006 0.000 1.067 7 A HN 0.857 nan 8.150 nan 0.000 0.523 8 E N -0.196 120.005 120.200 0.002 0.000 2.133 8 E HA 0.405 4.755 4.350 0.000 0.000 0.274 8 E C -1.077 175.524 176.600 0.002 0.000 0.930 8 E CA -0.639 55.761 56.400 0.001 0.000 0.770 8 E CB 1.460 31.160 29.700 0.001 0.000 1.104 8 E HN 0.416 nan 8.360 nan 0.000 0.403 9 V N 5.181 125.096 119.914 0.002 0.000 2.403 9 V HA 0.048 4.168 4.120 0.000 0.000 0.265 9 V C 0.905 177.001 176.094 0.003 0.000 1.034 9 V CA 0.236 62.537 62.300 0.002 0.000 1.036 9 V CB -0.110 31.714 31.823 0.002 0.000 1.032 9 V HN 0.554 nan 8.190 nan 0.000 0.478 10 R N 2.994 123.496 120.500 0.004 0.000 2.640 10 R HA 0.082 4.422 4.340 0.000 0.000 0.270 10 R C 0.467 176.770 176.300 0.006 0.000 1.024 10 R CA -0.181 55.921 56.100 0.004 0.000 1.085 10 R CB 0.445 30.747 30.300 0.003 0.000 0.963 10 R HN 0.743 nan 8.270 nan 0.000 0.426 11 Q N 2.368 122.172 119.800 0.006 0.000 2.397 11 Q HA 0.388 4.729 4.340 0.000 0.000 0.193 11 Q C -1.052 174.953 176.000 0.009 0.000 1.083 11 Q CA 0.221 56.029 55.803 0.008 0.000 1.108 11 Q CB 0.681 29.424 28.738 0.007 0.000 1.172 11 Q HN 0.546 nan 8.270 nan 0.000 0.617 12 L N 1.919 123.148 121.223 0.011 0.000 2.752 12 L HA 0.207 4.547 4.340 0.000 0.000 0.257 12 L C -1.027 175.850 176.870 0.012 0.000 0.968 12 L CA -0.512 54.335 54.840 0.011 0.000 0.953 12 L CB 1.638 43.706 42.059 0.014 0.000 1.286 12 L HN 0.693 nan 8.230 nan 0.000 0.443 13 Q N 3.927 123.732 119.800 0.008 0.000 2.398 13 Q HA 0.013 4.353 4.340 0.000 0.000 0.329 13 Q C -2.029 173.978 176.000 0.011 0.000 1.079 13 Q CA -0.525 55.283 55.803 0.009 0.000 1.041 13 Q CB 0.739 29.480 28.738 0.005 0.000 1.084 13 Q HN 0.249 nan 8.270 nan 0.000 0.386 14 P HA -0.090 nan 4.420 nan 0.000 0.287 14 P C -0.841 176.471 177.300 0.019 0.000 1.282 14 P CA -0.169 62.945 63.100 0.024 0.000 0.804 14 P CB 0.373 32.093 31.700 0.033 0.000 1.323 15 D N -0.813 119.608 120.400 0.035 0.000 2.313 15 D HA 0.106 4.746 4.640 0.000 0.000 0.247 15 D C 0.277 176.604 176.300 0.044 0.000 1.094 15 D CA -0.004 54.025 54.000 0.047 0.000 0.925 15 D CB 0.243 41.102 40.800 0.099 0.000 1.188 15 D HN 0.142 nan 8.370 nan 0.000 0.430 16 L N 2.667 123.916 121.223 0.044 0.000 2.728 16 L HA 0.164 4.504 4.340 0.000 0.000 0.235 16 L C 0.631 177.453 176.870 -0.080 0.000 1.197 16 L CA -0.227 54.607 54.840 -0.011 0.000 0.992 16 L CB 0.217 42.269 42.059 -0.012 0.000 1.263 16 L HN 0.252 nan 8.230 nan 0.000 0.484 17 V N -2.564 117.314 119.914 -0.060 0.000 3.837 17 V HA -0.013 4.107 4.120 0.000 0.000 0.182 17 V C 0.678 176.638 176.094 -0.223 0.000 1.356 17 V CA 0.152 62.322 62.300 -0.217 0.000 1.260 17 V CB 0.172 31.797 31.823 -0.330 0.000 1.287 17 V HN 0.127 nan 8.190 nan 0.000 0.572 18 Y N 1.678 121.999 120.300 0.034 0.000 2.485 18 Y HA 0.553 5.103 4.550 0.000 0.000 0.260 18 Y C 1.642 177.558 175.900 0.028 0.000 1.173 18 Y CA 0.161 58.286 58.100 0.042 0.000 1.252 18 Y CB 0.011 38.516 38.460 0.075 0.000 1.123 18 Y HN 0.382 nan 8.280 nan 0.000 0.524 19 G N 2.010 110.888 108.800 0.131 0.000 2.306 19 G HA2 -0.285 3.675 3.960 0.000 0.000 0.274 19 G HA3 -0.285 3.675 3.960 0.000 0.000 0.274 19 G C -0.634 174.325 174.900 0.098 0.000 0.890 19 G CA 0.714 45.862 45.100 0.082 0.000 1.298 19 G HN 0.351 nan 8.290 nan 0.000 0.445 20 D N 0.474 120.934 120.400 0.099 0.000 2.620 20 D HA 0.356 4.996 4.640 0.000 0.000 0.252 20 D C 1.635 177.974 176.300 0.064 0.000 1.207 20 D CA -0.190 53.863 54.000 0.088 0.000 0.884 20 D CB 1.681 42.547 40.800 0.110 0.000 1.262 20 D HN 0.156 nan 8.370 nan 0.000 0.552 21 V N 3.079 123.028 119.914 0.058 0.000 2.439 21 V HA -0.256 3.864 4.120 0.000 0.000 0.253 21 V C 2.302 178.437 176.094 0.068 0.000 1.074 21 V CA 1.155 63.485 62.300 0.050 0.000 1.076 21 V CB -0.815 31.034 31.823 0.043 0.000 0.664 21 V HN 0.483 nan 8.190 nan 0.000 0.461 22 L N 0.106 121.389 121.223 0.099 0.000 1.961 22 L HA -0.033 4.307 4.340 0.000 0.000 0.209 22 L C 2.447 179.437 176.870 0.199 0.000 1.075 22 L CA 1.837 56.773 54.840 0.160 0.000 0.749 22 L CB -0.848 41.336 42.059 0.207 0.000 0.890 22 L HN 0.082 nan 8.230 nan 0.000 0.433 23 V N 0.181 120.189 119.914 0.157 0.000 2.240 23 V HA -0.515 3.605 4.120 0.000 0.000 0.257 23 V C 2.495 178.564 176.094 -0.040 0.000 1.067 23 V CA 2.877 65.161 62.300 -0.026 0.000 1.067 23 V CB -1.441 30.231 31.823 -0.252 0.000 0.683 23 V HN 0.729 nan 8.190 nan 0.000 0.461 24 T N 0.247 114.753 114.554 -0.079 0.000 2.594 24 T HA -0.393 3.957 4.350 0.000 0.000 0.266 24 T C 1.930 176.632 174.700 0.004 0.000 1.070 24 T CA 2.518 64.574 62.100 -0.074 0.000 1.166 24 T CB -0.880 67.970 68.868 -0.030 0.000 0.862 24 T HN 0.738 nan 8.240 nan 0.000 0.436 25 A N 0.977 123.839 122.820 0.070 0.000 1.915 25 A HA -0.175 4.145 4.320 0.000 0.000 0.220 25 A C 2.058 179.733 177.584 0.152 0.000 1.198 25 A CA 2.206 54.303 52.037 0.100 0.000 0.647 25 A CB -1.156 17.919 19.000 0.125 0.000 0.825 25 A HN 0.519 nan 8.150 nan 0.000 0.456 26 F N 0.562 120.602 119.950 0.150 0.000 2.234 26 F HA -0.079 4.448 4.527 0.000 0.000 0.299 26 F C 1.875 177.767 175.800 0.153 0.000 1.087 26 F CA 1.342 59.487 58.000 0.242 0.000 1.340 26 F CB -0.158 39.150 39.000 0.514 0.000 1.031 26 F HN 0.228 nan 8.300 nan 0.000 0.500 27 I N 0.064 120.669 120.570 0.059 0.000 2.163 27 I HA -0.314 3.856 4.170 0.000 0.000 0.240 27 I C 1.986 178.034 176.117 -0.115 0.000 1.081 27 I CA 1.167 62.425 61.300 -0.070 0.000 1.353 27 I CB -0.956 36.945 38.000 -0.166 0.000 1.054 27 I HN 0.037 nan 8.210 nan 0.000 0.407 28 N N 1.316 119.972 118.700 -0.073 0.000 2.182 28 N HA -0.204 4.536 4.740 0.000 0.000 0.192 28 N C 1.583 177.042 175.510 -0.084 0.000 1.007 28 N CA 1.285 54.299 53.050 -0.061 0.000 0.873 28 N CB -0.368 38.101 38.487 -0.030 0.000 0.998 28 N HN 0.326 nan 8.380 nan 0.000 0.436 29 K N 0.395 120.712 120.400 -0.138 0.000 2.459 29 K HA 0.157 4.477 4.320 0.000 0.000 0.193 29 K C 1.453 177.938 176.600 -0.192 0.000 1.030 29 K CA 0.084 56.276 56.287 -0.158 0.000 1.026 29 K CB 0.273 32.660 32.500 -0.188 0.000 0.809 29 K HN 0.255 nan 8.250 nan 0.000 0.504 30 I N -0.338 120.104 120.570 -0.213 0.000 3.228 30 I HA 0.078 4.248 4.170 0.000 0.000 0.279 30 I C 1.089 177.157 176.117 -0.082 0.000 1.221 30 I CA 0.131 61.335 61.300 -0.160 0.000 1.458 30 I CB -0.611 37.306 38.000 -0.139 0.000 1.105 30 I HN 0.059 nan 8.210 nan 0.000 0.445 31 M N 2.932 122.487 119.600 -0.075 0.000 2.685 31 M HA 0.069 4.549 4.480 0.000 0.000 0.316 31 M C 0.493 176.773 176.300 -0.033 0.000 1.523 31 M CA 0.219 55.492 55.300 -0.045 0.000 1.472 31 M CB 0.005 32.580 32.600 -0.042 0.000 1.525 31 M HN 0.078 nan 8.290 nan 0.000 0.471 32 R N 2.952 123.437 120.500 -0.024 0.000 2.459 32 R HA 0.092 4.432 4.340 0.000 0.000 0.281 32 R C -0.046 176.247 176.300 -0.011 0.000 1.050 32 R CA -0.151 55.939 56.100 -0.016 0.000 1.055 32 R CB 0.706 30.999 30.300 -0.012 0.000 1.045 32 R HN 0.721 nan 8.270 nan 0.000 0.495 33 D N 1.889 122.284 120.400 -0.008 0.000 2.931 33 D HA -0.191 4.449 4.640 0.000 0.000 0.228 33 D C 0.117 176.414 176.300 -0.006 0.000 1.180 33 D CA 1.975 55.972 54.000 -0.006 0.000 0.784 33 D CB -1.226 39.572 40.800 -0.003 0.000 1.093 33 D HN 0.992 nan 8.370 nan 0.000 0.421 34 G N 0.448 109.242 108.800 -0.010 0.000 2.331 34 G HA2 -0.290 3.670 3.960 0.000 0.000 0.254 34 G HA3 -0.290 3.670 3.960 0.000 0.000 0.254 34 G C -0.103 174.793 174.900 -0.007 0.000 0.879 34 G CA 0.501 45.596 45.100 -0.010 0.000 1.287 34 G HN 0.446 nan 8.290 nan 0.000 0.383 35 K N 1.553 121.948 120.400 -0.008 0.000 2.992 35 K HA 0.243 4.563 4.320 0.000 0.000 0.178 35 K C 1.221 177.819 176.600 -0.004 0.000 1.122 35 K CA -0.699 55.586 56.287 -0.003 0.000 0.926 35 K CB 1.333 33.833 32.500 -0.000 0.000 1.121 35 K HN 0.289 nan 8.250 nan 0.000 0.610 36 K N 1.163 121.559 120.400 -0.007 0.000 2.044 36 K HA -0.223 4.097 4.320 0.000 0.000 0.210 36 K C 1.699 178.300 176.600 0.003 0.000 1.049 36 K CA 1.694 57.975 56.287 -0.010 0.000 0.927 36 K CB 0.042 32.536 32.500 -0.010 0.000 0.713 36 K HN 0.250 nan 8.250 nan 0.000 0.443 37 N N 0.709 119.417 118.700 0.013 0.000 2.322 37 N HA -0.192 4.548 4.740 0.000 0.000 0.189 37 N C 1.396 176.928 175.510 0.036 0.000 1.012 37 N CA 0.997 54.064 53.050 0.028 0.000 0.880 37 N CB -0.029 38.472 38.487 0.023 0.000 0.967 37 N HN 0.089 nan 8.380 nan 0.000 0.439 38 L N 0.171 121.408 121.223 0.024 0.000 2.121 38 L HA 0.307 4.647 4.340 0.000 0.000 0.200 38 L C 2.097 178.983 176.870 0.027 0.000 1.077 38 L CA 1.396 56.252 54.840 0.028 0.000 0.766 38 L CB -1.433 40.637 42.059 0.018 0.000 0.931 38 L HN 0.130 nan 8.230 nan 0.000 0.452 39 A N -0.682 122.140 122.820 0.004 0.000 2.255 39 A HA -0.146 4.174 4.320 0.000 0.000 0.218 39 A C 2.225 179.795 177.584 -0.024 0.000 1.175 39 A CA 1.713 53.744 52.037 -0.011 0.000 0.682 39 A CB -0.803 18.172 19.000 -0.042 0.000 0.784 39 A HN 0.482 nan 8.150 nan 0.000 0.482 40 A N -0.389 122.421 122.820 -0.017 0.000 1.844 40 A HA 0.070 4.390 4.320 0.000 0.000 0.212 40 A C 2.109 179.726 177.584 0.056 0.000 1.221 40 A CA 0.965 52.965 52.037 -0.062 0.000 0.607 40 A CB -0.469 18.607 19.000 0.126 0.000 0.878 40 A HN 0.467 nan 8.150 nan 0.000 0.451 41 R N -0.145 120.445 120.500 0.151 0.000 2.196 41 R HA -0.237 4.103 4.340 0.000 0.000 0.234 41 R C 1.998 178.392 176.300 0.157 0.000 1.113 41 R CA 2.307 58.513 56.100 0.176 0.000 0.899 41 R CB -1.052 29.316 30.300 0.114 0.000 0.863 41 R HN 0.621 nan 8.270 nan 0.000 0.430 42 I N -0.279 120.355 120.570 0.108 0.000 2.182 42 I HA -0.370 3.800 4.170 0.000 0.000 0.248 42 I C 2.383 178.572 176.117 0.120 0.000 1.073 42 I CA 1.662 63.020 61.300 0.097 0.000 1.335 42 I CB -0.530 37.513 38.000 0.072 0.000 1.031 42 I HN 0.197 nan 8.210 nan 0.000 0.420 43 F N 1.086 120.993 119.950 -0.073 0.000 2.128 43 F HA -0.165 4.362 4.527 0.000 0.000 0.295 43 F C 2.348 178.068 175.800 -0.134 0.000 1.100 43 F CA 1.283 59.197 58.000 -0.143 0.000 1.260 43 F CB -0.660 38.138 39.000 -0.337 0.000 1.009 43 F HN -0.061 nan 8.300 nan 0.000 0.476 44 Y N -0.444 120.155 120.300 0.499 0.000 2.457 44 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 44 Y C 2.360 178.363 175.900 0.172 0.000 1.125 44 Y CA 0.599 58.909 58.100 0.349 0.000 1.254 44 Y CB -0.377 38.222 38.460 0.232 0.000 1.012 44 Y HN 0.059 nan 8.280 nan 0.000 0.555 45 D N 0.238 120.792 120.400 0.257 0.000 2.117 45 D HA -0.148 4.492 4.640 0.000 0.000 0.197 45 D C 2.159 178.519 176.300 0.101 0.000 0.987 45 D CA 1.286 55.379 54.000 0.155 0.000 0.829 45 D CB 0.057 40.928 40.800 0.119 0.000 0.961 45 D HN 0.366 nan 8.370 nan 0.000 0.460 46 A N -0.112 122.743 122.820 0.059 0.000 2.021 46 A HA -0.082 4.238 4.320 0.000 0.000 0.216 46 A C 2.503 180.088 177.584 0.003 0.000 1.163 46 A CA 0.542 52.586 52.037 0.011 0.000 0.676 46 A CB -0.592 18.383 19.000 -0.042 0.000 0.818 46 A HN 0.336 nan 8.150 nan 0.000 0.453 47 C N -0.423 118.893 119.300 0.027 0.000 2.419 47 C HA -0.062 4.398 4.460 0.000 0.000 0.281 47 C C 2.589 177.643 174.990 0.106 0.000 1.336 47 C CA 1.344 60.410 59.018 0.080 0.000 1.770 47 C CB -0.959 26.939 27.740 0.263 0.000 1.929 47 C HN 0.655 nan 8.230 nan 0.000 0.509 48 K N 0.727 121.191 120.400 0.108 0.000 2.103 48 K HA -0.039 4.281 4.320 0.000 0.000 0.204 48 K C 1.515 178.148 176.600 0.055 0.000 1.052 48 K CA 1.040 57.377 56.287 0.084 0.000 0.945 48 K CB -0.011 32.538 32.500 0.081 0.000 0.722 48 K HN 0.326 nan 8.250 nan 0.000 0.443 49 I N 1.731 122.329 120.570 0.046 0.000 3.291 49 I HA -0.159 4.012 4.170 0.000 0.000 0.279 49 I C 1.799 177.922 176.117 0.009 0.000 1.294 49 I CA 0.624 61.942 61.300 0.030 0.000 1.428 49 I CB -0.829 37.193 38.000 0.035 0.000 1.070 49 I HN 0.131 nan 8.210 nan 0.000 0.478 50 I N 0.269 120.846 120.570 0.011 0.000 2.270 50 I HA -0.132 4.038 4.170 0.000 0.000 0.239 50 I C 2.488 178.610 176.117 0.008 0.000 1.080 50 I CA 0.922 62.220 61.300 -0.003 0.000 1.383 50 I CB -1.310 36.688 38.000 -0.003 0.000 1.097 50 I HN 0.216 nan 8.210 nan 0.000 0.420 51 Q N 1.001 120.818 119.800 0.028 0.000 2.077 51 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 51 Q C 1.984 177.994 176.000 0.017 0.000 0.989 51 Q CA 1.407 57.226 55.803 0.027 0.000 0.853 51 Q CB -0.236 28.525 28.738 0.038 0.000 0.907 51 Q HN 0.512 nan 8.270 nan 0.000 0.418 52 E N 1.013 121.224 120.200 0.018 0.000 1.964 52 E HA -0.164 4.186 4.350 0.000 0.000 0.209 52 E C 1.577 178.179 176.600 0.003 0.000 0.988 52 E CA 0.931 57.340 56.400 0.014 0.000 0.875 52 E CB -0.260 29.452 29.700 0.020 0.000 0.813 52 E HN 0.217 nan 8.360 nan 0.000 0.533 53 K N 0.312 120.709 120.400 -0.005 0.000 2.699 53 K HA -0.047 4.273 4.320 0.000 0.000 0.197 53 K C 0.192 176.772 176.600 -0.034 0.000 1.017 53 K CA 0.349 56.622 56.287 -0.023 0.000 1.006 53 K CB -0.051 32.421 32.500 -0.047 0.000 0.819 53 K HN 0.088 nan 8.250 nan 0.000 0.493 54 T N -3.611 110.931 114.554 -0.020 0.000 3.094 54 T HA 0.176 4.526 4.350 0.000 0.000 0.373 54 T C 0.461 175.157 174.700 -0.007 0.000 1.806 54 T CA -0.291 61.797 62.100 -0.019 0.000 1.107 54 T CB 0.782 69.631 68.868 -0.031 0.000 1.632 54 T HN 0.058 nan 8.240 nan 0.000 0.488 55 G N 1.952 110.750 108.800 -0.004 0.000 2.679 55 G HA2 0.063 4.023 3.960 0.000 0.000 0.212 55 G HA3 0.063 4.023 3.960 0.000 0.000 0.212 55 G C 0.488 175.392 174.900 0.006 0.000 1.137 55 G CA 0.242 45.344 45.100 0.003 0.000 0.787 55 G HN 0.709 nan 8.290 nan 0.000 0.534 56 Q N 1.595 121.395 119.800 -0.001 0.000 2.274 56 Q HA 0.080 4.420 4.340 0.000 0.000 0.280 56 Q C -0.236 175.771 176.000 0.011 0.000 1.047 56 Q CA 0.465 56.268 55.803 -0.000 0.000 0.907 56 Q CB 0.539 29.268 28.738 -0.014 0.000 1.171 56 Q HN 0.596 nan 8.270 nan 0.000 0.381 57 E N 4.567 124.781 120.200 0.022 0.000 2.316 57 E HA 0.103 4.453 4.350 0.000 0.000 0.275 57 E C -1.901 174.723 176.600 0.040 0.000 1.029 57 E CA -1.717 54.710 56.400 0.046 0.000 0.871 57 E CB 0.188 29.923 29.700 0.058 0.000 1.022 57 E HN 0.278 nan 8.360 nan 0.000 0.418 58 P HA -0.337 nan 4.420 nan 0.000 0.228 58 P C 1.354 178.613 177.300 -0.068 0.000 0.821 58 P CA 1.003 64.112 63.100 0.015 0.000 1.093 58 P CB 0.013 31.805 31.700 0.153 0.000 0.688 59 L N -0.788 120.315 121.223 -0.201 0.000 2.034 59 L HA -0.280 4.060 4.340 0.000 0.000 0.217 59 L C 2.238 179.104 176.870 -0.006 0.000 1.077 59 L CA 2.303 57.036 54.840 -0.178 0.000 0.769 59 L CB -0.781 41.123 42.059 -0.259 0.000 0.890 59 L HN -0.159 nan 8.230 nan 0.000 0.435 60 K N -0.687 119.716 120.400 0.005 0.000 2.360 60 K HA -0.106 4.214 4.320 0.000 0.000 0.201 60 K C 1.613 178.209 176.600 -0.006 0.000 1.046 60 K CA 1.552 57.845 56.287 0.010 0.000 0.940 60 K CB -0.348 32.164 32.500 0.020 0.000 0.748 60 K HN 0.406 nan 8.250 nan 0.000 0.465 61 V N -0.399 119.511 119.914 -0.006 0.000 2.374 61 V HA -0.081 4.040 4.120 0.000 0.000 0.241 61 V C 1.726 177.800 176.094 -0.033 0.000 1.034 61 V CA 1.127 63.412 62.300 -0.025 0.000 1.037 61 V CB -0.472 31.334 31.823 -0.028 0.000 0.682 61 V HN 0.264 nan 8.190 nan 0.000 0.463 62 F N 1.864 121.698 119.950 -0.193 0.000 2.043 62 F HA -0.277 4.250 4.527 0.000 0.000 0.297 62 F C 2.427 178.121 175.800 -0.176 0.000 1.121 62 F CA 2.595 60.446 58.000 -0.248 0.000 1.199 62 F CB -0.536 38.294 39.000 -0.284 0.000 0.968 62 F HN 0.067 nan 8.300 nan 0.000 0.478 63 K N 0.642 120.972 120.400 -0.116 0.000 2.001 63 K HA -0.342 3.978 4.320 0.000 0.000 0.223 63 K C 2.231 178.707 176.600 -0.206 0.000 1.055 63 K CA 2.354 58.536 56.287 -0.174 0.000 0.965 63 K CB -1.186 31.289 32.500 -0.042 0.000 0.730 63 K HN 0.437 nan 8.250 nan 0.000 0.449 64 Q N -0.236 119.489 119.800 -0.126 0.000 2.096 64 Q HA -0.200 4.141 4.340 0.000 0.000 0.208 64 Q C 1.863 177.777 176.000 -0.143 0.000 0.993 64 Q CA 2.737 58.477 55.803 -0.106 0.000 0.862 64 Q CB -0.756 27.940 28.738 -0.069 0.000 0.915 64 Q HN 0.434 nan 8.270 nan 0.000 0.416 65 A N -0.453 122.256 122.820 -0.186 0.000 1.917 65 A HA -0.191 4.129 4.320 0.000 0.000 0.219 65 A C 2.307 179.736 177.584 -0.257 0.000 1.182 65 A CA 1.845 53.758 52.037 -0.205 0.000 0.633 65 A CB -1.023 17.835 19.000 -0.237 0.000 0.819 65 A HN 0.317 nan 8.150 nan 0.000 0.448 66 V N -0.303 119.363 119.914 -0.413 0.000 2.237 66 V HA -0.247 3.874 4.120 0.000 0.000 0.245 66 V C 2.575 178.545 176.094 -0.206 0.000 1.046 66 V CA 2.461 64.529 62.300 -0.386 0.000 1.007 66 V CB -0.701 30.793 31.823 -0.548 0.000 0.638 66 V HN 0.759 nan 8.190 nan 0.000 0.445 67 E N 0.379 120.476 120.200 -0.171 0.000 2.204 67 E HA -0.222 4.129 4.350 0.000 0.000 0.195 67 E C 1.791 178.350 176.600 -0.068 0.000 0.990 67 E CA 1.158 57.496 56.400 -0.102 0.000 0.821 67 E CB -0.260 29.390 29.700 -0.083 0.000 0.750 67 E HN 0.501 nan 8.360 nan 0.000 0.477 68 N N -0.922 117.735 118.700 -0.072 0.000 2.521 68 N HA -0.034 4.706 4.740 0.000 0.000 0.188 68 N C 0.378 175.883 175.510 -0.008 0.000 1.146 68 N CA 0.382 53.410 53.050 -0.037 0.000 0.893 68 N CB 0.569 39.031 38.487 -0.043 0.000 0.975 68 N HN 0.072 nan 8.380 nan 0.000 0.451 69 V N -0.597 119.306 119.914 -0.019 0.000 3.556 69 V HA 0.146 4.266 4.120 0.000 0.000 0.287 69 V C 0.289 176.393 176.094 0.018 0.000 1.422 69 V CA -0.069 62.253 62.300 0.036 0.000 1.038 69 V CB 0.260 32.099 31.823 0.026 0.000 0.850 69 V HN 0.054 nan 8.190 nan 0.000 0.437 70 K N 3.873 124.252 120.400 -0.035 0.000 2.363 70 K HA 0.173 4.493 4.320 0.000 0.000 0.289 70 K C -2.368 174.227 176.600 -0.009 0.000 1.063 70 K CA -1.363 54.885 56.287 -0.065 0.000 0.967 70 K CB 0.470 32.930 32.500 -0.067 0.000 0.987 70 K HN 0.187 nan 8.250 nan 0.000 0.473 71 P HA -0.033 nan 4.420 nan 0.000 0.263 71 P C 0.167 177.499 177.300 0.054 0.000 1.247 71 P CA -0.017 63.142 63.100 0.099 0.000 0.876 71 P CB 1.065 32.866 31.700 0.168 0.000 0.928 72 R N 4.729 125.261 120.500 0.054 0.000 2.134 72 R HA -0.053 4.287 4.340 0.000 0.000 0.248 72 R C 0.827 177.152 176.300 0.042 0.000 1.143 72 R CA 1.779 57.901 56.100 0.037 0.000 0.957 72 R CB -0.358 29.963 30.300 0.035 0.000 0.867 72 R HN 0.497 nan 8.270 nan 0.000 0.441 73 M N -1.037 118.599 119.600 0.061 0.000 2.618 73 M HA 0.288 4.768 4.480 0.000 0.000 0.281 73 M C -1.288 175.064 176.300 0.087 0.000 1.267 73 M CA -0.867 54.472 55.300 0.066 0.000 0.845 73 M CB 2.630 35.267 32.600 0.061 0.000 1.732 73 M HN 0.241 nan 8.290 nan 0.000 0.461 74 E N -0.068 120.185 120.200 0.089 0.000 2.460 74 E HA 0.685 5.035 4.350 0.000 0.000 0.277 74 E C -1.501 175.155 176.600 0.094 0.000 1.010 74 E CA -1.057 55.405 56.400 0.103 0.000 0.838 74 E CB 1.992 31.761 29.700 0.114 0.000 1.448 74 E HN 0.443 nan 8.360 nan 0.000 0.462 75 V N -1.105 118.862 119.914 0.088 0.000 2.513 75 V HA 0.750 4.870 4.120 0.000 0.000 0.299 75 V C -0.759 175.364 176.094 0.048 0.000 1.035 75 V CA -0.667 61.673 62.300 0.066 0.000 0.889 75 V CB 1.349 33.201 31.823 0.048 0.000 0.988 75 V HN 0.682 nan 8.190 nan 0.000 0.440 76 R N 3.195 123.710 120.500 0.024 0.000 2.502 76 R HA 0.479 4.819 4.340 0.000 0.000 0.298 76 R C -0.504 175.691 176.300 -0.174 0.000 1.018 76 R CA -0.419 55.658 56.100 -0.039 0.000 0.899 76 R CB 2.124 32.449 30.300 0.042 0.000 1.181 76 R HN 0.899 nan 8.270 nan 0.000 0.444 77 S N 1.687 117.265 115.700 -0.204 0.000 2.562 77 S HA 0.196 4.666 4.470 0.000 0.000 0.281 77 S C -0.127 174.216 174.600 -0.428 0.000 1.333 77 S CA -0.131 57.917 58.200 -0.253 0.000 1.052 77 S CB 0.439 63.531 63.200 -0.180 0.000 0.884 77 S HN 0.504 nan 8.310 nan 0.000 0.506 78 R N 3.273 123.564 120.500 -0.348 0.000 2.439 78 R HA 0.402 4.742 4.340 0.000 0.000 0.310 78 R C -0.687 175.451 176.300 -0.270 0.000 0.955 78 R CA -0.723 55.158 56.100 -0.366 0.000 0.853 78 R CB 0.762 30.898 30.300 -0.273 0.000 1.171 78 R HN 0.476 nan 8.270 nan 0.000 0.449 79 R N 4.365 124.719 120.500 -0.243 0.000 2.351 79 R HA 0.128 4.468 4.340 0.000 0.000 0.318 79 R C -0.234 175.931 176.300 -0.224 0.000 1.055 79 R CA 0.269 56.241 56.100 -0.213 0.000 0.968 79 R CB 0.475 30.680 30.300 -0.158 0.000 0.974 79 R HN 0.713 nan 8.270 nan 0.000 0.439 80 V N 3.219 122.953 119.914 -0.301 0.000 2.326 80 V HA 0.252 4.372 4.120 0.000 0.000 0.237 80 V C 0.884 176.858 176.094 -0.200 0.000 1.044 80 V CA 1.316 63.434 62.300 -0.304 0.000 1.035 80 V CB -0.590 30.893 31.823 -0.567 0.000 0.675 80 V HN 0.979 nan 8.190 nan 0.000 0.470 81 G N -1.610 107.068 108.800 -0.203 0.000 3.084 81 G HA2 0.512 4.472 3.960 0.000 0.000 0.543 81 G HA3 0.512 4.472 3.960 0.000 0.000 0.543 81 G C 0.369 175.210 174.900 -0.099 0.000 1.239 81 G CA -0.216 44.814 45.100 -0.116 0.000 1.190 81 G HN 1.279 nan 8.290 nan 0.000 0.549 82 G N -0.174 108.576 108.800 -0.083 0.000 2.376 82 G HA2 0.469 4.429 3.960 0.000 0.000 0.208 82 G HA3 0.469 4.429 3.960 0.000 0.000 0.208 82 G C 0.790 175.652 174.900 -0.063 0.000 1.032 82 G CA 1.543 46.620 45.100 -0.037 0.000 0.641 82 G HN 2.761 nan 8.290 nan 0.000 0.503 83 A N -0.785 121.924 122.820 -0.185 0.000 2.806 83 A HA 0.746 5.066 4.320 0.000 0.000 0.310 83 A C -1.379 175.965 177.584 -0.400 0.000 1.169 83 A CA 0.077 51.979 52.037 -0.226 0.000 0.621 83 A CB 0.343 19.280 19.000 -0.105 0.000 1.412 83 A HN 0.611 nan 8.150 nan 0.000 0.576 84 N N 0.757 119.234 118.700 -0.371 0.000 2.675 84 N HA 0.300 5.040 4.740 0.000 0.000 0.254 84 N C -1.772 173.583 175.510 -0.258 0.000 1.224 84 N CA 0.037 52.882 53.050 -0.343 0.000 0.777 84 N CB 0.893 39.263 38.487 -0.194 0.000 1.256 84 N HN 0.596 nan 8.380 nan 0.000 0.531 85 Y N 0.845 121.016 120.300 -0.215 0.000 2.411 85 Y HA 0.061 4.611 4.550 0.000 0.000 0.333 85 Y C 1.065 176.787 175.900 -0.296 0.000 1.186 85 Y CA -0.609 57.250 58.100 -0.402 0.000 1.381 85 Y CB 0.791 38.850 38.460 -0.668 0.000 1.273 85 Y HN 0.136 nan 8.280 nan 0.000 0.546 86 Q N 2.717 122.446 119.800 -0.118 0.000 2.406 86 Q HA 0.297 4.637 4.340 0.000 0.000 0.242 86 Q C -0.950 175.029 176.000 -0.035 0.000 1.036 86 Q CA -0.645 55.114 55.803 -0.073 0.000 0.904 86 Q CB 1.040 29.752 28.738 -0.042 0.000 1.244 86 Q HN 0.436 nan 8.270 nan 0.000 0.478 87 V N 5.465 125.375 119.914 -0.007 0.000 2.470 87 V HA 0.164 4.284 4.120 0.000 0.000 0.276 87 V C -1.594 174.556 176.094 0.093 0.000 1.040 87 V CA -1.430 60.915 62.300 0.075 0.000 1.008 87 V CB 0.059 31.952 31.823 0.116 0.000 0.990 87 V HN 0.636 nan 8.190 nan 0.000 0.477 88 P HA 0.393 nan 4.420 nan 0.000 0.274 88 P C -0.694 176.679 177.300 0.122 0.000 1.237 88 P CA -0.205 62.958 63.100 0.105 0.000 0.793 88 P CB 1.183 32.941 31.700 0.098 0.000 0.977 89 M N -2.085 117.582 119.600 0.111 0.000 3.015 89 M HA 0.378 4.858 4.480 0.000 0.000 0.272 89 M C -1.200 175.154 176.300 0.089 0.000 1.085 89 M CA -0.952 54.416 55.300 0.114 0.000 0.795 89 M CB 1.427 34.122 32.600 0.159 0.000 1.632 89 M HN 0.094 nan 8.290 nan 0.000 0.535 90 E N 1.172 121.418 120.200 0.076 0.000 2.398 90 E HA 0.423 4.773 4.350 0.000 0.000 0.263 90 E C -0.853 175.778 176.600 0.052 0.000 1.046 90 E CA -0.452 55.981 56.400 0.055 0.000 0.908 90 E CB 1.528 31.252 29.700 0.040 0.000 0.963 90 E HN 0.411 nan 8.360 nan 0.000 0.431 91 V N 2.569 122.505 119.914 0.037 0.000 2.311 91 V HA 0.075 4.195 4.120 0.000 0.000 0.275 91 V C 0.427 176.525 176.094 0.007 0.000 1.022 91 V CA -0.810 61.504 62.300 0.024 0.000 0.830 91 V CB 0.876 32.706 31.823 0.011 0.000 1.012 91 V HN 0.734 nan 8.190 nan 0.000 0.452 92 S N 7.408 123.113 115.700 0.008 0.000 2.542 92 S HA 0.041 4.511 4.470 0.000 0.000 0.287 92 S C -0.713 173.879 174.600 -0.013 0.000 1.315 92 S CA -0.043 58.156 58.200 -0.001 0.000 1.037 92 S CB 0.584 63.784 63.200 0.000 0.000 0.822 92 S HN 0.707 nan 8.310 nan 0.000 0.513 93 P HA -0.010 nan 4.420 nan 0.000 0.239 93 P C 0.668 177.953 177.300 -0.026 0.000 1.184 93 P CA 0.671 63.759 63.100 -0.020 0.000 0.760 93 P CB 0.088 31.780 31.700 -0.014 0.000 0.884 94 R N 0.152 120.638 120.500 -0.023 0.000 2.009 94 R HA 0.122 4.462 4.340 0.000 0.000 0.213 94 R C 2.601 178.876 176.300 -0.042 0.000 1.297 94 R CA 0.385 56.471 56.100 -0.024 0.000 1.008 94 R CB -0.875 29.416 30.300 -0.014 0.000 0.852 94 R HN -0.077 nan 8.270 nan 0.000 0.475 95 R N 1.437 121.914 120.500 -0.039 0.000 2.159 95 R HA -0.330 4.010 4.340 0.000 0.000 0.249 95 R C 2.396 178.629 176.300 -0.111 0.000 1.136 95 R CA 2.442 58.506 56.100 -0.061 0.000 0.951 95 R CB -0.376 29.904 30.300 -0.033 0.000 0.876 95 R HN 0.324 nan 8.270 nan 0.000 0.440 96 Q N -0.044 119.699 119.800 -0.095 0.000 2.133 96 Q HA -0.315 4.025 4.340 0.000 0.000 0.208 96 Q C 2.172 178.079 176.000 -0.156 0.000 0.991 96 Q CA 2.367 58.094 55.803 -0.127 0.000 0.867 96 Q CB -0.112 28.582 28.738 -0.073 0.000 0.911 96 Q HN 0.589 nan 8.270 nan 0.000 0.417 97 Q N -0.811 118.924 119.800 -0.107 0.000 2.172 97 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 97 Q C 1.873 177.809 176.000 -0.106 0.000 0.964 97 Q CA 1.449 57.197 55.803 -0.092 0.000 0.855 97 Q CB 0.157 28.866 28.738 -0.048 0.000 0.918 97 Q HN 0.350 nan 8.270 nan 0.000 0.444 98 S N 0.999 116.627 115.700 -0.119 0.000 2.329 98 S HA -0.108 4.362 4.470 0.000 0.000 0.215 98 S C 1.954 176.411 174.600 -0.238 0.000 1.031 98 S CA 1.116 59.243 58.200 -0.123 0.000 0.985 98 S CB -0.517 62.624 63.200 -0.097 0.000 0.917 98 S HN 0.353 nan 8.310 nan 0.000 0.441 99 L N 1.951 122.943 121.223 -0.385 0.000 1.991 99 L HA -0.302 4.038 4.340 0.000 0.000 0.221 99 L C 2.844 179.195 176.870 -0.864 0.000 1.079 99 L CA 1.520 55.862 54.840 -0.830 0.000 0.778 99 L CB -1.382 40.075 42.059 -1.003 0.000 0.893 99 L HN 0.350 nan 8.230 nan 0.000 0.437 100 A N 0.667 123.161 122.820 -0.543 0.000 1.870 100 A HA -0.280 4.040 4.320 0.000 0.000 0.219 100 A C 2.256 179.773 177.584 -0.113 0.000 1.286 100 A CA 2.527 54.395 52.037 -0.282 0.000 0.682 100 A CB -1.211 17.682 19.000 -0.179 0.000 0.844 100 A HN 0.407 nan 8.150 nan 0.000 0.460 101 L N -1.550 119.654 121.223 -0.032 0.000 2.013 101 L HA -0.236 4.104 4.340 0.000 0.000 0.212 101 L C 2.887 179.829 176.870 0.119 0.000 1.073 101 L CA 1.964 56.901 54.840 0.162 0.000 0.753 101 L CB -0.560 41.632 42.059 0.221 0.000 0.890 101 L HN 0.478 nan 8.230 nan 0.000 0.432 102 R N -0.556 119.934 120.500 -0.016 0.000 2.105 102 R HA -0.215 4.125 4.340 0.000 0.000 0.239 102 R C 2.152 178.560 176.300 0.181 0.000 1.135 102 R CA 1.813 57.924 56.100 0.019 0.000 0.967 102 R CB -0.152 30.117 30.300 -0.052 0.000 0.861 102 R HN 0.381 nan 8.270 nan 0.000 0.442 103 W N 0.088 121.421 121.300 0.055 0.000 2.518 103 W HA -0.051 4.609 4.660 0.000 0.000 0.273 103 W C 1.811 178.372 176.519 0.069 0.000 1.247 103 W CA -0.078 57.295 57.345 0.047 0.000 1.288 103 W CB -0.706 28.775 29.460 0.034 0.000 1.107 103 W HN 0.107 nan 8.180 nan 0.000 0.586 104 L N -0.045 121.372 121.223 0.322 0.000 1.943 104 L HA -0.197 4.143 4.340 0.000 0.000 0.215 104 L C 2.312 179.339 176.870 0.261 0.000 1.074 104 L CA 1.611 56.628 54.840 0.296 0.000 0.759 104 L CB -1.745 40.557 42.059 0.405 0.000 0.888 104 L HN -0.165 nan 8.230 nan 0.000 0.433 105 V N -0.541 119.512 119.914 0.232 0.000 2.392 105 V HA -0.303 3.817 4.120 0.000 0.000 0.249 105 V C 2.619 178.770 176.094 0.094 0.000 1.059 105 V CA 1.343 63.703 62.300 0.099 0.000 1.051 105 V CB -0.629 31.142 31.823 -0.086 0.000 0.658 105 V HN 0.524 nan 8.190 nan 0.000 0.455 106 Q N -0.033 119.844 119.800 0.127 0.000 2.002 106 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 106 Q C 2.355 178.408 176.000 0.088 0.000 0.988 106 Q CA 2.133 58.003 55.803 0.113 0.000 0.843 106 Q CB -0.408 28.435 28.738 0.175 0.000 0.908 106 Q HN 0.650 nan 8.270 nan 0.000 0.420 107 A N 0.318 123.204 122.820 0.110 0.000 2.225 107 A HA -0.033 4.287 4.320 0.000 0.000 0.215 107 A C 1.917 179.545 177.584 0.074 0.000 1.164 107 A CA 1.302 53.385 52.037 0.075 0.000 0.710 107 A CB -0.417 18.635 19.000 0.088 0.000 0.780 107 A HN 0.450 nan 8.150 nan 0.000 0.473 108 A N 0.762 123.636 122.820 0.091 0.000 1.832 108 A HA -0.123 4.197 4.320 0.000 0.000 0.214 108 A C 1.742 179.355 177.584 0.048 0.000 1.242 108 A CA 1.215 53.301 52.037 0.083 0.000 0.603 108 A CB -0.777 18.286 19.000 0.105 0.000 0.902 108 A HN 0.599 nan 8.150 nan 0.000 0.455 109 N N 0.185 118.907 118.700 0.037 0.000 2.586 109 N HA -0.113 4.627 4.740 0.000 0.000 0.191 109 N C 0.144 175.662 175.510 0.014 0.000 1.085 109 N CA 0.387 53.450 53.050 0.020 0.000 0.921 109 N CB -0.047 38.449 38.487 0.015 0.000 0.954 109 N HN 0.423 nan 8.380 nan 0.000 0.448 110 Q N 0.975 120.786 119.800 0.018 0.000 2.620 110 Q HA 0.197 4.537 4.340 0.000 0.000 0.333 110 Q C -0.384 175.620 176.000 0.006 0.000 1.017 110 Q CA 0.273 56.080 55.803 0.008 0.000 0.962 110 Q CB 0.171 28.913 28.738 0.007 0.000 1.297 110 Q HN 0.273 nan 8.270 nan 0.000 0.419 111 R N 0.383 120.884 120.500 0.001 0.000 2.771 111 R HA 0.307 4.647 4.340 0.000 0.000 0.274 111 R C -1.744 174.540 176.300 -0.026 0.000 0.987 111 R CA -1.487 54.606 56.100 -0.012 0.000 0.908 111 R CB 1.663 31.957 30.300 -0.009 0.000 1.213 111 R HN -0.046 nan 8.270 nan 0.000 0.468 112 P HA -0.044 nan 4.420 nan 0.000 0.235 112 P C -0.566 176.697 177.300 -0.061 0.000 1.177 112 P CA 0.549 63.623 63.100 -0.045 0.000 0.785 112 P CB 0.355 32.029 31.700 -0.043 0.000 0.885 113 E N 1.146 121.289 120.200 -0.094 0.000 2.415 113 E HA -0.009 4.341 4.350 0.000 0.000 0.262 113 E C 0.926 177.495 176.600 -0.052 0.000 1.038 113 E CA 0.034 56.372 56.400 -0.104 0.000 0.921 113 E CB 0.928 30.528 29.700 -0.166 0.000 0.950 113 E HN 0.220 nan 8.360 nan 0.000 0.438 114 R N 1.637 122.114 120.500 -0.037 0.000 2.080 114 R HA 0.025 4.365 4.340 0.000 0.000 0.222 114 R C 0.568 176.864 176.300 -0.006 0.000 1.107 114 R CA 0.552 56.642 56.100 -0.017 0.000 0.980 114 R CB -0.104 30.189 30.300 -0.012 0.000 0.879 114 R HN 0.335 nan 8.270 nan 0.000 0.439 115 R N 1.284 121.783 120.500 -0.002 0.000 2.220 115 R HA 0.235 4.575 4.340 0.000 0.000 0.340 115 R C 1.030 177.342 176.300 0.020 0.000 1.076 115 R CA -0.016 56.092 56.100 0.013 0.000 0.920 115 R CB 1.082 31.395 30.300 0.021 0.000 1.062 115 R HN 0.149 nan 8.270 nan 0.000 0.469 116 A N 3.648 126.481 122.820 0.022 0.000 1.944 116 A HA -0.372 3.948 4.320 0.000 0.000 0.222 116 A C 2.215 179.826 177.584 0.044 0.000 1.237 116 A CA 2.507 54.562 52.037 0.030 0.000 0.668 116 A CB -0.730 18.287 19.000 0.028 0.000 0.830 116 A HN 0.840 nan 8.150 nan 0.000 0.471 117 A N -0.461 122.387 122.820 0.047 0.000 1.851 117 A HA -0.067 4.253 4.320 0.000 0.000 0.216 117 A C 2.429 180.048 177.584 0.058 0.000 1.195 117 A CA 2.903 54.972 52.037 0.055 0.000 0.622 117 A CB -1.459 17.576 19.000 0.059 0.000 0.831 117 A HN 1.452 nan 8.150 nan 0.000 0.444 118 V N -1.273 118.677 119.914 0.060 0.000 2.720 118 V HA -0.208 3.912 4.120 0.000 0.000 0.256 118 V C 2.086 178.244 176.094 0.106 0.000 1.082 118 V CA 2.251 64.605 62.300 0.090 0.000 1.101 118 V CB -0.932 30.936 31.823 0.075 0.000 0.693 118 V HN 0.539 nan 8.190 nan 0.000 0.479 119 R N -0.248 120.287 120.500 0.060 0.000 2.148 119 R HA 0.102 4.442 4.340 0.000 0.000 0.223 119 R C 2.132 178.492 176.300 0.100 0.000 1.088 119 R CA 1.502 57.634 56.100 0.055 0.000 0.985 119 R CB -0.208 30.110 30.300 0.030 0.000 0.880 119 R HN 0.485 nan 8.270 nan 0.000 0.451 120 I N 0.057 120.686 120.570 0.098 0.000 2.703 120 I HA 0.005 4.175 4.170 0.000 0.000 0.259 120 I C 2.438 178.591 176.117 0.061 0.000 1.151 120 I CA 0.633 61.999 61.300 0.109 0.000 1.470 120 I CB -1.413 36.662 38.000 0.125 0.000 1.112 120 I HN 0.025 nan 8.210 nan 0.000 0.437 121 A N 0.907 123.763 122.820 0.059 0.000 1.873 121 A HA -0.252 4.068 4.320 0.000 0.000 0.218 121 A C 2.333 179.940 177.584 0.038 0.000 1.193 121 A CA 1.765 53.822 52.037 0.034 0.000 0.629 121 A CB -1.080 17.963 19.000 0.072 0.000 0.826 121 A HN 0.428 nan 8.150 nan 0.000 0.447 122 H N -1.569 117.501 119.070 0.000 0.000 2.261 122 H HA -0.113 4.443 4.556 0.000 0.000 0.301 122 H C 2.307 177.637 175.328 0.004 0.000 1.067 122 H CA 1.863 57.913 56.048 0.003 0.000 1.297 122 H CB -0.137 29.630 29.762 0.010 0.000 1.377 122 H HN 0.551 nan 8.280 nan 0.000 0.492 123 E N 1.246 121.539 120.200 0.155 0.000 2.147 123 E HA -0.164 4.186 4.350 0.000 0.000 0.199 123 E C 2.349 178.975 176.600 0.044 0.000 1.005 123 E CA 1.075 57.532 56.400 0.097 0.000 0.810 123 E CB -0.430 29.337 29.700 0.112 0.000 0.736 123 E HN 0.420 nan 8.360 nan 0.000 0.460 124 L N -0.921 120.309 121.223 0.012 0.000 2.240 124 L HA 0.021 4.361 4.340 0.000 0.000 0.211 124 L C 2.302 179.142 176.870 -0.050 0.000 1.106 124 L CA 0.639 55.454 54.840 -0.040 0.000 0.793 124 L CB -0.295 41.717 42.059 -0.079 0.000 0.927 124 L HN 0.175 nan 8.230 nan 0.000 0.446 125 M N -0.751 118.819 119.600 -0.050 0.000 2.619 125 M HA -0.080 4.400 4.480 0.000 0.000 0.251 125 M C 0.992 177.263 176.300 -0.049 0.000 1.106 125 M CA 0.946 56.208 55.300 -0.065 0.000 1.086 125 M CB -0.065 32.473 32.600 -0.104 0.000 1.465 125 M HN 0.166 nan 8.290 nan 0.000 0.506 126 D N 0.118 120.503 120.400 -0.025 0.000 2.324 126 D HA 0.116 4.757 4.640 0.000 0.000 0.212 126 D C 1.910 178.206 176.300 -0.007 0.000 0.984 126 D CA 0.689 54.686 54.000 -0.006 0.000 0.885 126 D CB 0.346 41.161 40.800 0.025 0.000 0.996 126 D HN 0.293 nan 8.370 nan 0.000 0.505 127 A N 1.758 124.570 122.820 -0.014 0.000 1.826 127 A HA 0.083 4.403 4.320 0.000 0.000 0.214 127 A C 2.330 179.893 177.584 -0.036 0.000 1.212 127 A CA 1.701 53.725 52.037 -0.021 0.000 0.605 127 A CB -0.960 18.017 19.000 -0.038 0.000 0.861 127 A HN 0.158 nan 8.150 nan 0.000 0.447 128 A N -0.709 122.077 122.820 -0.056 0.000 2.159 128 A HA -0.266 4.054 4.320 0.000 0.000 0.222 128 A C 1.880 179.441 177.584 -0.038 0.000 1.163 128 A CA 2.298 54.301 52.037 -0.057 0.000 0.664 128 A CB -0.491 18.472 19.000 -0.060 0.000 0.803 128 A HN 0.738 nan 8.150 nan 0.000 0.470 129 E N -2.957 117.225 120.200 -0.030 0.000 2.083 129 E HA 0.315 4.665 4.350 0.000 0.000 0.193 129 E C 1.387 177.979 176.600 -0.015 0.000 0.950 129 E CA 0.754 57.140 56.400 -0.022 0.000 0.849 129 E CB 0.251 29.938 29.700 -0.022 0.000 0.827 129 E HN 0.543 nan 8.360 nan 0.000 0.465 130 G N 0.407 109.201 108.800 -0.010 0.000 3.859 130 G HA2 -0.126 3.834 3.960 0.000 0.000 0.220 130 G HA3 -0.126 3.834 3.960 0.000 0.000 0.220 130 G C 0.533 175.435 174.900 0.003 0.000 0.892 130 G CA 0.178 45.276 45.100 -0.003 0.000 0.858 130 G HN 0.204 nan 8.290 nan 0.000 0.625 131 K N 1.138 121.540 120.400 0.005 0.000 2.455 131 K HA 0.474 4.794 4.320 0.000 0.000 0.206 131 K C 0.991 177.599 176.600 0.015 0.000 1.027 131 K CA 0.064 56.356 56.287 0.008 0.000 1.113 131 K CB 1.211 33.715 32.500 0.008 0.000 0.850 131 K HN 0.327 nan 8.250 nan 0.000 0.503 132 G N 0.805 109.616 108.800 0.019 0.000 2.474 132 G HA2 0.098 4.058 3.960 0.000 0.000 0.233 132 G HA3 0.098 4.058 3.960 0.000 0.000 0.233 132 G C 0.953 175.871 174.900 0.029 0.000 1.278 132 G CA 0.010 45.128 45.100 0.030 0.000 0.861 132 G HN 0.276 nan 8.290 nan 0.000 0.567 133 G N 1.127 109.947 108.800 0.033 0.000 2.432 133 G HA2 0.038 3.999 3.960 0.000 0.000 0.219 133 G HA3 0.038 3.999 3.960 0.000 0.000 0.219 133 G C 1.864 176.772 174.900 0.013 0.000 1.135 133 G CA 1.505 46.614 45.100 0.016 0.000 0.767 133 G HN 0.980 nan 8.290 nan 0.000 0.550 134 A N 0.109 122.966 122.820 0.060 0.000 2.014 134 A HA 0.201 4.521 4.320 0.000 0.000 0.218 134 A C 2.540 180.196 177.584 0.121 0.000 1.163 134 A CA 1.398 53.507 52.037 0.119 0.000 0.652 134 A CB -0.322 18.798 19.000 0.201 0.000 0.808 134 A HN 0.220 nan 8.150 nan 0.000 0.449 135 V N 0.567 120.528 119.914 0.078 0.000 2.287 135 V HA -0.265 3.855 4.120 0.000 0.000 0.248 135 V C 2.505 178.618 176.094 0.032 0.000 1.053 135 V CA 2.115 64.457 62.300 0.069 0.000 1.027 135 V CB -0.610 31.236 31.823 0.037 0.000 0.646 135 V HN 0.415 nan 8.190 nan 0.000 0.447 136 K N -0.010 120.381 120.400 -0.014 0.000 2.160 136 K HA -0.192 4.128 4.320 0.000 0.000 0.206 136 K C 2.186 178.707 176.600 -0.131 0.000 1.047 136 K CA 1.163 57.416 56.287 -0.057 0.000 0.930 136 K CB -0.300 32.162 32.500 -0.064 0.000 0.720 136 K HN 0.277 nan 8.250 nan 0.000 0.450 137 K N 1.247 121.511 120.400 -0.227 0.000 2.155 137 K HA -0.094 4.226 4.320 0.000 0.000 0.203 137 K C 1.968 178.307 176.600 -0.436 0.000 1.052 137 K CA 0.900 56.839 56.287 -0.580 0.000 0.948 137 K CB 0.010 31.802 32.500 -1.180 0.000 0.728 137 K HN 0.122 nan 8.250 nan 0.000 0.448 138 K N 1.119 121.546 120.400 0.044 0.000 2.025 138 K HA -0.135 4.185 4.320 0.000 0.000 0.207 138 K C 1.731 178.405 176.600 0.124 0.000 1.049 138 K CA 1.486 57.972 56.287 0.332 0.000 0.933 138 K CB 0.013 32.684 32.500 0.284 0.000 0.714 138 K HN 0.081 nan 8.250 nan 0.000 0.438 139 E N 0.221 120.448 120.200 0.045 0.000 2.204 139 E HA -0.182 4.168 4.350 0.000 0.000 0.194 139 E C 1.235 177.829 176.600 -0.010 0.000 0.989 139 E CA 1.284 57.695 56.400 0.018 0.000 0.824 139 E CB 0.043 29.746 29.700 0.004 0.000 0.756 139 E HN 0.356 nan 8.360 nan 0.000 0.477 140 D N -0.974 119.390 120.400 -0.060 0.000 2.347 140 D HA -0.078 4.562 4.640 0.000 0.000 0.215 140 D C 1.259 177.533 176.300 -0.043 0.000 0.976 140 D CA 0.397 54.354 54.000 -0.072 0.000 0.884 140 D CB 0.523 41.245 40.800 -0.130 0.000 0.915 140 D HN -0.015 nan 8.370 nan 0.000 0.526 141 V N -0.829 119.081 119.914 -0.006 0.000 3.644 141 V HA 0.127 4.247 4.120 0.000 0.000 0.267 141 V C 1.914 178.045 176.094 0.062 0.000 1.277 141 V CA 0.187 62.516 62.300 0.048 0.000 1.096 141 V CB 0.132 32.038 31.823 0.137 0.000 0.828 141 V HN -0.019 nan 8.190 nan 0.000 0.446 142 E N 1.043 121.275 120.200 0.054 0.000 2.106 142 E HA -0.098 4.252 4.350 0.000 0.000 0.192 142 E C 2.430 179.050 176.600 0.034 0.000 0.984 142 E CA 1.182 57.612 56.400 0.049 0.000 0.806 142 E CB -0.034 29.691 29.700 0.042 0.000 0.750 142 E HN 0.473 nan 8.360 nan 0.000 0.458 143 R N -0.511 120.002 120.500 0.021 0.000 2.057 143 R HA -0.069 4.271 4.340 0.000 0.000 0.229 143 R C 2.248 178.561 176.300 0.022 0.000 1.136 143 R CA 1.377 57.486 56.100 0.015 0.000 0.952 143 R CB -0.310 29.992 30.300 0.003 0.000 0.848 143 R HN 0.251 nan 8.270 nan 0.000 0.430 144 M N 1.184 120.798 119.600 0.023 0.000 2.088 144 M HA -0.094 4.386 4.480 0.000 0.000 0.256 144 M C 1.468 177.796 176.300 0.046 0.000 1.071 144 M CA 1.181 56.499 55.300 0.031 0.000 1.097 144 M CB -1.343 31.274 32.600 0.029 0.000 1.315 144 M HN 0.065 nan 8.290 nan 0.000 0.406 145 A N 0.265 123.116 122.820 0.052 0.000 2.429 145 A HA 0.184 4.504 4.320 0.000 0.000 0.242 145 A C 1.158 178.771 177.584 0.049 0.000 1.088 145 A CA 0.287 52.360 52.037 0.059 0.000 0.784 145 A CB 0.224 19.261 19.000 0.062 0.000 1.038 145 A HN 0.607 nan 8.150 nan 0.000 0.501 146 E N -1.521 118.708 120.200 0.048 0.000 4.374 146 E HA -0.372 3.978 4.350 0.000 0.000 0.182 146 E C 1.622 178.238 176.600 0.027 0.000 1.240 146 E CA 2.803 59.222 56.400 0.031 0.000 2.386 146 E CB -2.156 27.558 29.700 0.023 0.000 1.805 146 E HN 1.390 nan 8.360 nan 0.000 0.421 147 A N 0.894 123.733 122.820 0.031 0.000 2.032 147 A HA -0.159 4.161 4.320 0.000 0.000 0.221 147 A C 1.537 179.152 177.584 0.052 0.000 1.165 147 A CA 1.931 53.985 52.037 0.029 0.000 0.645 147 A CB -0.426 18.593 19.000 0.031 0.000 0.807 147 A HN 0.394 nan 8.150 nan 0.000 0.453 148 N N -1.638 117.112 118.700 0.083 0.000 2.282 148 N HA 0.091 4.831 4.740 0.000 0.000 0.240 148 N C 1.127 176.724 175.510 0.146 0.000 1.182 148 N CA -0.122 53.030 53.050 0.171 0.000 0.874 148 N CB 0.317 38.912 38.487 0.179 0.000 1.126 148 N HN 0.502 nan 8.380 nan 0.000 0.516 149 R N 1.099 121.632 120.500 0.056 0.000 2.280 149 R HA 0.035 4.375 4.340 0.000 0.000 0.207 149 R C 1.934 178.226 176.300 -0.013 0.000 1.043 149 R CA 0.748 56.871 56.100 0.039 0.000 1.006 149 R CB 0.075 30.384 30.300 0.016 0.000 0.885 149 R HN 0.130 nan 8.270 nan 0.000 0.467 150 A N 0.745 123.495 122.820 -0.117 0.000 1.869 150 A HA -0.212 4.108 4.320 0.000 0.000 0.218 150 A C 0.640 178.033 177.584 -0.318 0.000 1.203 150 A CA 1.363 53.181 52.037 -0.365 0.000 0.638 150 A CB -0.688 17.881 19.000 -0.718 0.000 0.831 150 A HN 0.485 nan 8.150 nan 0.000 0.450 151 Y N -0.893 119.327 120.300 -0.133 0.000 2.880 151 Y HA 0.592 5.142 4.550 0.000 0.000 0.386 151 Y C 1.374 177.110 175.900 -0.274 0.000 1.172 151 Y CA -0.410 57.422 58.100 -0.447 0.000 1.770 151 Y CB -0.780 37.310 38.460 -0.616 0.000 1.809 151 Y HN 0.262 nan 8.280 nan 0.000 0.472 152 A N -0.168 122.715 122.820 0.105 0.000 2.169 152 A HA -0.039 4.281 4.320 0.000 0.000 0.210 152 A C 1.467 179.139 177.584 0.147 0.000 1.168 152 A CA 0.140 52.251 52.037 0.123 0.000 0.813 152 A CB -0.581 18.488 19.000 0.114 0.000 0.861 152 A HN 0.688 nan 8.150 nan 0.000 0.481 153 H N -2.310 116.790 119.070 0.049 0.000 2.669 153 H HA 0.184 4.740 4.556 0.000 0.000 0.297 153 H C -0.190 175.396 175.328 0.431 0.000 1.071 153 H CA -0.037 56.099 56.048 0.146 0.000 1.182 153 H CB -0.987 28.818 29.762 0.072 0.000 1.343 153 H HN 0.691 nan 8.280 nan 0.000 0.582 154 Y N 0.063 120.278 120.300 -0.143 0.000 2.779 154 Y HA 0.230 4.780 4.550 0.000 0.000 0.251 154 Y C 1.479 177.448 175.900 0.114 0.000 1.145 154 Y CA -0.670 57.396 58.100 -0.057 0.000 1.201 154 Y CB 0.676 39.081 38.460 -0.091 0.000 1.281 154 Y HN 0.122 nan 8.280 nan 0.000 0.563 155 R N 1.602 122.268 120.500 0.276 0.000 2.459 155 R HA -0.213 4.127 4.340 0.000 0.000 0.235 155 R C 0.486 177.033 176.300 0.412 0.000 1.178 155 R CA 1.356 57.631 56.100 0.292 0.000 1.072 155 R CB -0.344 30.062 30.300 0.176 0.000 0.829 155 R HN 0.505 nan 8.270 nan 0.000 0.492 156 W N 0.000 121.332 121.300 0.053 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.356 57.345 0.018 0.000 1.226 156 W CB 0.000 29.465 29.460 0.008 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535