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 3ccu_1_H DATA FIRST_RESID 4 DATA SEQUENCE KPASMYRDID KPAYTRREYI TGIPGSKIAQ HKMGRKQKDA DDYPVQISLI DATA SEQUENCE VEETVQLRHG SLEASRLSAN RHLIKELGEE GDYKMTLRKF PHQVLRENKX DATA SEQUENCE XXXXXXXXXX DGMRAAFGKI VGTAARVQAG EQLFTAYCNV EDAEHVKEAF DATA SEQUENCE RRAYNKITPS CRIKVERGEE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.656 176.600 0.094 0.000 0.988 4 K CA 0.000 56.342 56.287 0.092 0.000 0.838 4 K CB 0.000 32.603 32.500 0.173 0.000 1.064 5 P HA 0.325 nan 4.420 nan 0.000 0.274 5 P C 0.274 177.630 177.300 0.093 0.000 1.231 5 P CA -0.428 62.706 63.100 0.056 0.000 0.790 5 P CB 0.687 32.398 31.700 0.019 0.000 0.951 6 A N 1.298 124.167 122.820 0.081 0.000 2.119 6 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 6 A C 2.002 179.623 177.584 0.062 0.000 1.153 6 A CA 1.360 53.462 52.037 0.107 0.000 0.692 6 A CB -1.286 17.759 19.000 0.075 0.000 0.799 6 A HN 0.618 nan 8.150 nan 0.000 0.458 7 S N -0.213 115.495 115.700 0.013 0.000 2.440 7 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 7 S C 1.740 176.285 174.600 -0.092 0.000 1.010 7 S CA 1.706 59.890 58.200 -0.027 0.000 0.972 7 S CB -0.603 62.579 63.200 -0.031 0.000 0.774 7 S HN 0.569 nan 8.310 nan 0.000 0.501 8 M N -0.703 118.798 119.600 -0.165 0.000 2.447 8 M HA 0.192 4.672 4.480 -0.000 0.000 0.264 8 M C 0.672 176.559 176.300 -0.688 0.000 1.095 8 M CA 1.016 56.036 55.300 -0.467 0.000 1.125 8 M CB -0.005 32.192 32.600 -0.672 0.000 1.389 8 M HN 0.387 nan 8.290 nan 0.000 0.459 9 Y N -1.392 118.910 120.300 0.003 0.000 2.610 9 Y HA 0.217 4.767 4.550 -0.000 0.000 0.254 9 Y C 1.960 177.867 175.900 0.012 0.000 1.110 9 Y CA -0.625 57.480 58.100 0.008 0.000 1.238 9 Y CB 0.034 38.505 38.460 0.019 0.000 1.322 9 Y HN 0.092 nan 8.280 nan 0.000 0.547 10 R N 0.171 120.740 120.500 0.115 0.000 2.092 10 R HA -0.020 4.320 4.340 -0.000 0.000 0.231 10 R C -0.527 175.805 176.300 0.054 0.000 1.119 10 R CA 1.157 57.304 56.100 0.078 0.000 0.970 10 R CB -0.425 29.905 30.300 0.049 0.000 0.864 10 R HN 0.042 nan 8.270 nan 0.000 0.440 11 D N 1.268 121.689 120.400 0.035 0.000 2.313 11 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 11 D C -0.056 176.266 176.300 0.035 0.000 1.094 11 D CA -0.294 53.720 54.000 0.024 0.000 0.925 11 D CB 1.373 42.175 40.800 0.004 0.000 1.188 11 D HN 0.113 nan 8.370 nan 0.000 0.430 12 I N 1.878 122.466 120.570 0.030 0.000 2.268 12 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 12 I C 0.072 176.203 176.117 0.024 0.000 1.125 12 I CA -0.164 61.157 61.300 0.036 0.000 1.236 12 I CB 0.088 38.109 38.000 0.035 0.000 1.469 12 I HN 0.246 nan 8.210 nan 0.000 0.512 13 D N 3.408 123.820 120.400 0.020 0.000 2.563 13 D HA 0.196 4.836 4.640 -0.000 0.000 0.237 13 D C 0.050 176.353 176.300 0.005 0.000 1.282 13 D CA -0.265 53.740 54.000 0.007 0.000 0.816 13 D CB 0.430 41.226 40.800 -0.007 0.000 1.066 13 D HN 0.216 nan 8.370 nan 0.000 0.501 14 K N 0.179 120.590 120.400 0.018 0.000 2.480 14 K HA 0.573 4.893 4.320 -0.000 0.000 0.258 14 K C -2.726 173.894 176.600 0.033 0.000 0.990 14 K CA -1.872 54.422 56.287 0.012 0.000 0.857 14 K CB 1.712 34.211 32.500 -0.001 0.000 1.384 14 K HN -0.164 nan 8.250 nan 0.000 0.446 15 P HA 0.061 nan 4.420 nan 0.000 0.271 15 P C -1.232 176.131 177.300 0.105 0.000 1.233 15 P CA -0.417 62.719 63.100 0.061 0.000 0.789 15 P CB 0.397 32.133 31.700 0.061 0.000 0.951 16 A N 1.405 124.291 122.820 0.110 0.000 2.451 16 A HA 0.141 4.461 4.320 -0.000 0.000 0.266 16 A C -0.891 176.826 177.584 0.221 0.000 1.119 16 A CA 0.262 52.380 52.037 0.135 0.000 0.786 16 A CB -0.905 18.149 19.000 0.090 0.000 1.061 16 A HN 0.529 nan 8.150 nan 0.000 0.503 17 Y N 3.568 123.908 120.300 0.067 0.000 2.837 17 Y HA 0.356 4.906 4.550 -0.000 0.000 0.356 17 Y C 1.224 177.173 175.900 0.082 0.000 1.035 17 Y CA -0.220 57.930 58.100 0.082 0.000 1.165 17 Y CB 0.816 39.325 38.460 0.083 0.000 1.147 17 Y HN 0.745 nan 8.280 nan 0.000 0.628 18 T N -1.445 113.096 114.554 -0.022 0.000 2.955 18 T HA 0.201 4.551 4.350 -0.000 0.000 0.251 18 T C 0.625 175.270 174.700 -0.092 0.000 1.002 18 T CA -0.255 61.809 62.100 -0.059 0.000 0.970 18 T CB 0.045 68.918 68.868 0.009 0.000 1.091 18 T HN 0.180 nan 8.240 nan 0.000 0.495 19 R N 2.942 123.415 120.500 -0.045 0.000 2.816 19 R HA 0.147 4.487 4.340 -0.000 0.000 0.344 19 R C 1.045 177.309 176.300 -0.060 0.000 1.065 19 R CA -0.013 56.096 56.100 0.015 0.000 0.995 19 R CB -0.691 29.756 30.300 0.245 0.000 0.984 19 R HN 0.552 nan 8.270 nan 0.000 0.435 20 R N 1.624 122.062 120.500 -0.104 0.000 2.241 20 R HA -0.120 4.220 4.340 -0.000 0.000 0.224 20 R C 1.342 177.543 176.300 -0.164 0.000 1.101 20 R CA 1.091 57.120 56.100 -0.118 0.000 0.995 20 R CB 0.216 30.462 30.300 -0.090 0.000 0.870 20 R HN 0.581 nan 8.270 nan 0.000 0.463 21 E N -0.292 119.730 120.200 -0.296 0.000 2.482 21 E HA -0.158 4.192 4.350 -0.000 0.000 0.196 21 E C 0.427 176.664 176.600 -0.605 0.000 1.047 21 E CA 0.999 57.108 56.400 -0.484 0.000 0.869 21 E CB 0.055 29.364 29.700 -0.652 0.000 0.836 21 E HN 0.540 nan 8.360 nan 0.000 0.520 22 Y N 0.122 120.404 120.300 -0.030 0.000 2.499 22 Y HA 0.402 4.952 4.550 -0.000 0.000 0.253 22 Y C 0.779 176.679 175.900 -0.001 0.000 1.105 22 Y CA -0.534 57.562 58.100 -0.007 0.000 1.240 22 Y CB 1.035 39.501 38.460 0.010 0.000 1.289 22 Y HN -0.143 nan 8.280 nan 0.000 0.534 23 I N 1.240 121.840 120.570 0.050 0.000 2.465 23 I HA 0.411 4.580 4.170 -0.000 0.000 0.291 23 I C -0.276 175.841 176.117 -0.000 0.000 1.014 23 I CA -0.715 60.593 61.300 0.013 0.000 1.093 23 I CB 2.030 39.925 38.000 -0.174 0.000 1.267 23 I HN -0.040 nan 8.210 nan 0.000 0.431 24 T N 0.539 115.116 114.554 0.039 0.000 2.916 24 T HA 0.678 5.028 4.350 -0.000 0.000 0.292 24 T C 0.594 175.313 174.700 0.032 0.000 1.055 24 T CA -0.198 61.915 62.100 0.023 0.000 1.009 24 T CB 1.826 70.711 68.868 0.028 0.000 1.118 24 T HN 1.106 nan 8.240 nan 0.000 0.497 25 G N 1.182 109.993 108.800 0.017 0.000 2.176 25 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.252 25 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.252 25 G C 0.018 174.924 174.900 0.010 0.000 1.024 25 G CA 0.007 45.118 45.100 0.019 0.000 0.755 25 G HN 1.026 nan 8.290 nan 0.000 0.507 26 I N 1.303 121.869 120.570 -0.008 0.000 2.436 26 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 26 I C -1.320 174.775 176.117 -0.037 0.000 1.083 26 I CA -1.800 59.483 61.300 -0.029 0.000 1.372 26 I CB 0.477 38.446 38.000 -0.051 0.000 1.408 26 I HN -0.075 nan 8.210 nan 0.000 0.516 27 P HA 0.047 nan 4.420 nan 0.000 0.266 27 P C 0.385 177.649 177.300 -0.060 0.000 1.195 27 P CA -0.112 62.972 63.100 -0.027 0.000 0.768 27 P CB 0.469 32.167 31.700 -0.004 0.000 0.838 28 G N 1.424 110.217 108.800 -0.011 0.000 2.614 28 G HA2 0.223 4.183 3.960 -0.000 0.000 0.239 28 G HA3 0.223 4.183 3.960 -0.000 0.000 0.239 28 G C -0.073 174.828 174.900 0.001 0.000 1.240 28 G CA -0.311 44.785 45.100 -0.006 0.000 0.842 28 G HN 0.515 nan 8.290 nan 0.000 0.584 29 S N -0.614 115.092 115.700 0.010 0.000 2.548 29 S HA 0.163 4.633 4.470 -0.000 0.000 0.277 29 S C 1.332 176.059 174.600 0.211 0.000 1.315 29 S CA -0.483 57.776 58.200 0.097 0.000 1.050 29 S CB 0.747 63.978 63.200 0.050 0.000 0.918 29 S HN 0.547 nan 8.310 nan 0.000 0.497 30 K N 3.471 124.096 120.400 0.375 0.000 2.418 30 K HA 0.196 4.516 4.320 -0.000 0.000 0.195 30 K C 0.035 176.651 176.600 0.027 0.000 1.035 30 K CA 0.339 56.686 56.287 0.099 0.000 1.003 30 K CB -0.058 32.395 32.500 -0.078 0.000 0.793 30 K HN 0.652 nan 8.250 nan 0.000 0.494 31 I N 1.730 122.317 120.570 0.029 0.000 2.576 31 I HA -0.094 4.076 4.170 -0.000 0.000 0.288 31 I C 1.377 177.459 176.117 -0.058 0.000 1.126 31 I CA -0.335 60.919 61.300 -0.077 0.000 1.362 31 I CB 1.007 38.895 38.000 -0.186 0.000 1.419 31 I HN 0.133 nan 8.210 nan 0.000 0.533 32 A N 6.194 128.981 122.820 -0.055 0.000 1.897 32 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 32 A C 0.897 178.474 177.584 -0.013 0.000 1.181 32 A CA 1.166 53.192 52.037 -0.018 0.000 0.620 32 A CB 0.035 19.028 19.000 -0.010 0.000 0.821 32 A HN 0.779 nan 8.150 nan 0.000 0.443 33 Q N -3.438 116.321 119.800 -0.068 0.000 2.416 33 Q HA 0.541 4.881 4.340 -0.000 0.000 0.281 33 Q C -0.822 175.081 176.000 -0.162 0.000 1.067 33 Q CA -0.491 55.295 55.803 -0.029 0.000 0.809 33 Q CB 1.725 30.474 28.738 0.018 0.000 1.418 33 Q HN 0.531 nan 8.270 nan 0.000 0.411 34 H N -0.965 118.111 119.070 0.009 0.000 3.205 34 H HA 0.223 4.779 4.556 -0.000 0.000 0.252 34 H C -0.638 174.737 175.328 0.078 0.000 1.015 34 H CA 0.048 56.087 56.048 -0.015 0.000 1.192 34 H CB 1.062 30.781 29.762 -0.072 0.000 1.474 34 H HN 0.022 nan 8.280 nan 0.000 0.484 35 K N 1.405 121.919 120.400 0.189 0.000 2.367 35 K HA 0.411 4.731 4.320 -0.000 0.000 0.263 35 K C -0.868 175.797 176.600 0.109 0.000 1.000 35 K CA -0.053 56.327 56.287 0.154 0.000 0.891 35 K CB 1.967 34.548 32.500 0.135 0.000 1.117 35 K HN 0.146 nan 8.250 nan 0.000 0.443 36 M N 0.070 119.739 119.600 0.114 0.000 2.761 36 M HA 0.515 4.995 4.480 -0.000 0.000 0.305 36 M C 0.849 177.147 176.300 -0.004 0.000 1.235 36 M CA -0.071 55.282 55.300 0.087 0.000 0.850 36 M CB 2.105 34.796 32.600 0.152 0.000 1.744 36 M HN 0.831 nan 8.290 nan 0.000 0.480 37 G N 1.165 109.884 108.800 -0.135 0.000 2.523 37 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.271 37 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.271 37 G C -0.504 174.190 174.900 -0.343 0.000 1.146 37 G CA -0.417 44.307 45.100 -0.626 0.000 0.961 37 G HN 0.678 nan 8.290 nan 0.000 0.549 38 R N 1.628 121.950 120.500 -0.296 0.000 2.391 38 R HA 0.318 4.658 4.340 -0.000 0.000 0.310 38 R C 1.405 177.689 176.300 -0.027 0.000 1.174 38 R CA 0.262 56.296 56.100 -0.110 0.000 1.118 38 R CB 0.587 30.862 30.300 -0.042 0.000 1.134 38 R HN 0.687 nan 8.270 nan 0.000 0.524 39 K N 0.944 121.336 120.400 -0.014 0.000 2.555 39 K HA -0.093 4.227 4.320 -0.000 0.000 0.193 39 K C 0.782 177.397 176.600 0.024 0.000 1.032 39 K CA 0.879 57.178 56.287 0.021 0.000 1.004 39 K CB 0.355 32.874 32.500 0.031 0.000 0.804 39 K HN 0.455 nan 8.250 nan 0.000 0.496 40 Q N 0.744 120.555 119.800 0.018 0.000 2.373 40 Q HA 0.095 4.435 4.340 -0.000 0.000 0.210 40 Q C 0.335 176.348 176.000 0.021 0.000 0.913 40 Q CA 0.258 56.070 55.803 0.016 0.000 0.911 40 Q CB 0.440 29.182 28.738 0.007 0.000 1.040 40 Q HN 0.217 nan 8.270 nan 0.000 0.521 41 K N 1.057 121.482 120.400 0.042 0.000 2.090 41 K HA 0.088 4.408 4.320 -0.000 0.000 0.250 41 K C -0.679 175.967 176.600 0.077 0.000 1.004 41 K CA -0.390 55.932 56.287 0.058 0.000 0.919 41 K CB 0.824 33.387 32.500 0.105 0.000 1.045 41 K HN -0.114 nan 8.250 nan 0.000 0.471 42 D N 0.596 121.030 120.400 0.055 0.000 2.277 42 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 42 D C 0.479 176.808 176.300 0.048 0.000 1.032 42 D CA -0.210 53.801 54.000 0.019 0.000 0.947 42 D CB 1.782 42.571 40.800 -0.017 0.000 1.159 42 D HN 0.641 nan 8.370 nan 0.000 0.460 43 A N 0.858 123.579 122.820 -0.166 0.000 1.968 43 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 43 A C 1.273 178.763 177.584 -0.156 0.000 1.169 43 A CA 1.098 52.830 52.037 -0.507 0.000 0.638 43 A CB -0.076 18.267 19.000 -1.095 0.000 0.812 43 A HN 0.453 nan 8.150 nan 0.000 0.446 44 D N 0.191 120.550 120.400 -0.068 0.000 2.363 44 D HA -0.042 4.598 4.640 -0.000 0.000 0.220 44 D C 0.051 176.356 176.300 0.008 0.000 0.994 44 D CA 0.615 54.613 54.000 -0.004 0.000 0.890 44 D CB -0.125 40.667 40.800 -0.013 0.000 0.906 44 D HN 0.354 nan 8.370 nan 0.000 0.530 45 D N -0.550 119.844 120.400 -0.011 0.000 2.328 45 D HA 0.011 4.651 4.640 -0.000 0.000 0.226 45 D C -0.316 175.801 176.300 -0.305 0.000 1.066 45 D CA 0.199 54.105 54.000 -0.156 0.000 0.861 45 D CB 0.016 40.672 40.800 -0.239 0.000 0.912 45 D HN 0.250 nan 8.370 nan 0.000 0.521 46 Y N -0.709 119.602 120.300 0.018 0.000 2.393 46 Y HA 0.314 4.864 4.550 -0.000 0.000 0.341 46 Y C -1.520 174.428 175.900 0.081 0.000 0.988 46 Y CA -2.159 55.983 58.100 0.069 0.000 1.078 46 Y CB 1.945 40.487 38.460 0.136 0.000 1.203 46 Y HN -0.201 nan 8.280 nan 0.000 0.453 47 P HA -0.056 nan 4.420 nan 0.000 0.218 47 P C -0.432 176.965 177.300 0.161 0.000 1.152 47 P CA 0.933 64.117 63.100 0.141 0.000 0.826 47 P CB 0.450 32.209 31.700 0.098 0.000 0.790 48 V N 0.838 120.869 119.914 0.194 0.000 2.427 48 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 48 V C -0.056 176.148 176.094 0.184 0.000 1.034 48 V CA -0.408 61.984 62.300 0.153 0.000 0.893 48 V CB 1.343 33.227 31.823 0.102 0.000 0.982 48 V HN -0.007 nan 8.190 nan 0.000 0.452 49 Q N 5.182 125.069 119.800 0.145 0.000 2.397 49 Q HA 0.565 4.905 4.340 -0.000 0.000 0.260 49 Q C -1.644 174.370 176.000 0.023 0.000 1.002 49 Q CA -0.387 55.480 55.803 0.105 0.000 0.716 49 Q CB 1.399 30.284 28.738 0.246 0.000 1.258 49 Q HN 0.773 nan 8.270 nan 0.000 0.477 50 I N 2.053 122.607 120.570 -0.026 0.000 2.404 50 I HA 0.455 4.625 4.170 -0.000 0.000 0.293 50 I C -0.334 175.922 176.117 0.232 0.000 0.992 50 I CA -0.697 60.651 61.300 0.078 0.000 1.149 50 I CB 2.157 40.184 38.000 0.045 0.000 1.315 50 I HN 0.470 nan 8.210 nan 0.000 0.446 51 S N 5.596 121.431 115.700 0.226 0.000 2.566 51 S HA 0.576 5.046 4.470 -0.000 0.000 0.298 51 S C -0.806 173.812 174.600 0.029 0.000 1.083 51 S CA -0.576 57.710 58.200 0.143 0.000 0.978 51 S CB 2.245 65.468 63.200 0.039 0.000 1.073 51 S HN 0.402 nan 8.310 nan 0.000 0.491 52 L N 3.216 124.255 121.223 -0.306 0.000 2.257 52 L HA 0.576 4.916 4.340 -0.000 0.000 0.290 52 L C -1.225 175.578 176.870 -0.110 0.000 1.044 52 L CA -0.085 54.572 54.840 -0.304 0.000 0.810 52 L CB 0.000 41.696 42.059 -0.605 0.000 1.193 52 L HN 0.588 nan 8.230 nan 0.000 0.425 53 I N 5.727 126.276 120.570 -0.035 0.000 2.354 53 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 53 I C -0.317 175.788 176.117 -0.020 0.000 0.989 53 I CA -0.994 60.293 61.300 -0.022 0.000 1.188 53 I CB 1.823 39.821 38.000 -0.004 0.000 1.342 53 I HN 0.216 nan 8.210 nan 0.000 0.457 54 V N 6.993 126.892 119.914 -0.025 0.000 2.521 54 V HA 0.019 4.139 4.120 -0.000 0.000 0.286 54 V C 1.209 177.290 176.094 -0.022 0.000 1.034 54 V CA 0.286 62.572 62.300 -0.023 0.000 1.045 54 V CB 0.838 32.647 31.823 -0.022 0.000 0.974 54 V HN 0.797 nan 8.190 nan 0.000 0.480 55 E N 3.039 123.220 120.200 -0.030 0.000 2.442 55 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 55 E C 0.117 176.704 176.600 -0.021 0.000 1.030 55 E CA 0.358 56.740 56.400 -0.029 0.000 0.869 55 E CB 0.493 30.167 29.700 -0.043 0.000 0.857 55 E HN 0.736 nan 8.360 nan 0.000 0.505 56 E N 0.575 120.764 120.200 -0.018 0.000 2.293 56 E HA 0.238 4.588 4.350 -0.000 0.000 0.270 56 E C -1.027 175.570 176.600 -0.005 0.000 0.879 56 E CA -0.442 55.951 56.400 -0.011 0.000 0.756 56 E CB 2.112 31.804 29.700 -0.013 0.000 1.208 56 E HN -0.174 nan 8.360 nan 0.000 0.428 57 T N 1.966 116.520 114.554 0.000 0.000 2.799 57 T HA 0.298 4.648 4.350 -0.000 0.000 0.296 57 T C 0.143 174.850 174.700 0.011 0.000 0.947 57 T CA -0.208 61.895 62.100 0.006 0.000 1.141 57 T CB 0.020 68.894 68.868 0.009 0.000 0.891 57 T HN 0.360 nan 8.240 nan 0.000 0.533 58 V N 1.603 121.526 119.914 0.015 0.000 3.130 58 V HA 0.640 4.760 4.120 -0.000 0.000 0.308 58 V C -1.571 174.543 176.094 0.033 0.000 1.413 58 V CA -1.303 61.011 62.300 0.023 0.000 1.053 58 V CB 2.214 34.049 31.823 0.020 0.000 1.075 58 V HN 0.629 nan 8.190 nan 0.000 0.465 59 Q N 0.905 120.732 119.800 0.045 0.000 2.325 59 Q HA 0.696 5.036 4.340 -0.000 0.000 0.270 59 Q C -1.645 174.388 176.000 0.055 0.000 1.020 59 Q CA -0.470 55.367 55.803 0.057 0.000 0.785 59 Q CB 2.408 31.196 28.738 0.084 0.000 1.259 59 Q HN 0.666 nan 8.270 nan 0.000 0.452 60 L N 3.157 124.403 121.223 0.038 0.000 2.298 60 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 60 L C 0.157 177.048 176.870 0.035 0.000 1.013 60 L CA -0.761 54.098 54.840 0.031 0.000 0.824 60 L CB 1.052 43.114 42.059 0.006 0.000 1.221 60 L HN 0.378 nan 8.230 nan 0.000 0.418 61 R N 1.865 122.392 120.500 0.046 0.000 2.694 61 R HA 0.042 4.382 4.340 -0.000 0.000 0.268 61 R C 1.250 177.598 176.300 0.079 0.000 1.061 61 R CA -0.524 55.617 56.100 0.069 0.000 1.133 61 R CB 0.528 30.851 30.300 0.039 0.000 1.020 61 R HN 0.653 nan 8.270 nan 0.000 0.475 62 H N 1.493 120.528 119.070 -0.057 0.000 2.541 62 H HA -0.072 4.484 4.556 -0.000 0.000 0.289 62 H C 1.448 176.747 175.328 -0.048 0.000 1.054 62 H CA 1.410 57.422 56.048 -0.059 0.000 1.250 62 H CB -0.368 29.359 29.762 -0.058 0.000 1.369 62 H HN 0.785 nan 8.280 nan 0.000 0.578 63 G N 0.465 109.046 108.800 -0.366 0.000 2.394 63 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 63 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 63 G C 1.846 176.668 174.900 -0.130 0.000 1.176 63 G CA 0.765 45.678 45.100 -0.311 0.000 0.786 63 G HN 0.489 nan 8.290 nan 0.000 0.533 64 S N 0.378 116.038 115.700 -0.067 0.000 2.387 64 S HA -0.013 4.457 4.470 -0.000 0.000 0.226 64 S C 2.226 176.827 174.600 0.001 0.000 1.026 64 S CA 0.425 58.614 58.200 -0.018 0.000 0.972 64 S CB -0.177 63.028 63.200 0.008 0.000 0.814 64 S HN 0.123 nan 8.310 nan 0.000 0.477 65 L N 1.890 123.106 121.223 -0.012 0.000 2.012 65 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 65 L C 2.516 179.387 176.870 0.002 0.000 1.073 65 L CA 1.793 56.625 54.840 -0.012 0.000 0.748 65 L CB -1.119 40.907 42.059 -0.055 0.000 0.891 65 L HN 0.254 nan 8.230 nan 0.000 0.431 66 E N -0.353 119.824 120.200 -0.039 0.000 2.028 66 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 66 E C 2.168 178.757 176.600 -0.018 0.000 0.988 66 E CA 1.542 57.917 56.400 -0.042 0.000 0.799 66 E CB -0.322 29.337 29.700 -0.069 0.000 0.755 66 E HN 0.334 nan 8.360 nan 0.000 0.447 67 A N 0.475 123.280 122.820 -0.025 0.000 1.883 67 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 67 A C 2.482 180.064 177.584 -0.003 0.000 1.186 67 A CA 2.890 54.916 52.037 -0.018 0.000 0.624 67 A CB -1.202 17.784 19.000 -0.023 0.000 0.822 67 A HN 0.473 nan 8.150 nan 0.000 0.444 68 S N -0.690 115.029 115.700 0.032 0.000 2.387 68 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 68 S C 2.077 176.678 174.600 0.002 0.000 1.026 68 S CA 1.114 59.340 58.200 0.043 0.000 0.972 68 S CB -0.463 62.818 63.200 0.134 0.000 0.814 68 S HN 0.567 nan 8.310 nan 0.000 0.477 69 R N 0.366 120.937 120.500 0.118 0.000 2.092 69 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 69 R C 2.246 178.520 176.300 -0.044 0.000 1.119 69 R CA 1.196 57.342 56.100 0.077 0.000 0.970 69 R CB -0.602 29.839 30.300 0.234 0.000 0.864 69 R HN 0.481 nan 8.270 nan 0.000 0.440 70 L N 0.972 122.182 121.223 -0.021 0.000 1.988 70 L HA -0.129 4.210 4.340 -0.000 0.000 0.207 70 L C 2.382 179.224 176.870 -0.046 0.000 1.071 70 L CA 2.403 57.226 54.840 -0.029 0.000 0.744 70 L CB -0.813 41.232 42.059 -0.023 0.000 0.893 70 L HN 0.253 nan 8.230 nan 0.000 0.433 71 S N -0.876 114.791 115.700 -0.055 0.000 2.469 71 S HA -0.083 4.387 4.470 -0.000 0.000 0.238 71 S C 1.867 176.415 174.600 -0.087 0.000 0.998 71 S CA 0.829 58.991 58.200 -0.064 0.000 0.957 71 S CB -0.616 62.542 63.200 -0.070 0.000 0.764 71 S HN 0.488 nan 8.310 nan 0.000 0.514 72 A N 2.514 125.259 122.820 -0.126 0.000 1.862 72 A HA 0.115 4.435 4.320 -0.000 0.000 0.211 72 A C 2.209 179.727 177.584 -0.110 0.000 1.220 72 A CA 0.927 52.871 52.037 -0.154 0.000 0.616 72 A CB -1.000 17.820 19.000 -0.300 0.000 0.878 72 A HN 0.612 nan 8.150 nan 0.000 0.453 73 N N -0.521 118.121 118.700 -0.097 0.000 2.244 73 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 73 N C 1.983 177.466 175.510 -0.045 0.000 1.016 73 N CA 0.856 53.876 53.050 -0.050 0.000 0.866 73 N CB -0.138 38.361 38.487 0.021 0.000 0.980 73 N HN 0.445 nan 8.380 nan 0.000 0.430 74 R N -0.333 120.147 120.500 -0.032 0.000 2.115 74 R HA -0.169 4.171 4.340 -0.000 0.000 0.230 74 R C 2.013 178.288 176.300 -0.042 0.000 1.111 74 R CA 1.293 57.376 56.100 -0.027 0.000 0.976 74 R CB -0.235 30.054 30.300 -0.018 0.000 0.870 74 R HN 0.366 nan 8.270 nan 0.000 0.445 75 H N 0.219 119.205 119.070 -0.139 0.000 2.363 75 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 75 H C 1.934 177.125 175.328 -0.228 0.000 1.074 75 H CA 1.531 57.480 56.048 -0.165 0.000 1.354 75 H CB -0.118 29.545 29.762 -0.165 0.000 1.397 75 H HN 0.100 nan 8.280 nan 0.000 0.516 76 L N -0.182 120.867 121.223 -0.290 0.000 2.083 76 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 76 L C 2.331 178.935 176.870 -0.444 0.000 1.083 76 L CA 1.216 55.740 54.840 -0.526 0.000 0.752 76 L CB -0.338 41.257 42.059 -0.773 0.000 0.899 76 L HN 0.367 nan 8.230 nan 0.000 0.433 77 I N -0.207 120.231 120.570 -0.221 0.000 2.252 77 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 77 I C 2.691 178.722 176.117 -0.143 0.000 1.102 77 I CA 1.213 62.465 61.300 -0.081 0.000 1.385 77 I CB -0.240 37.756 38.000 -0.007 0.000 1.064 77 I HN 0.253 nan 8.210 nan 0.000 0.414 78 K N 0.734 121.008 120.400 -0.211 0.000 2.097 78 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 78 K C 1.846 178.258 176.600 -0.313 0.000 1.050 78 K CA 1.289 57.441 56.287 -0.225 0.000 0.938 78 K CB 0.195 32.566 32.500 -0.215 0.000 0.718 78 K HN 0.173 nan 8.250 nan 0.000 0.442 79 E N 0.141 120.045 120.200 -0.494 0.000 2.276 79 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 79 E C 1.520 177.848 176.600 -0.454 0.000 0.983 79 E CA 0.568 56.603 56.400 -0.609 0.000 0.861 79 E CB 0.458 29.518 29.700 -1.066 0.000 0.817 79 E HN 0.354 nan 8.360 nan 0.000 0.485 80 L N -0.425 120.602 121.223 -0.327 0.000 2.906 80 L HA 0.350 4.690 4.340 -0.000 0.000 0.255 80 L C 0.714 177.572 176.870 -0.020 0.000 1.166 80 L CA -0.009 54.744 54.840 -0.145 0.000 0.977 80 L CB 0.352 42.344 42.059 -0.111 0.000 1.313 80 L HN 0.013 nan 8.230 nan 0.000 0.549 81 G N 1.016 109.785 108.800 -0.052 0.000 2.758 81 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 81 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 81 G C 0.214 175.152 174.900 0.063 0.000 1.389 81 G CA -0.354 44.745 45.100 -0.001 0.000 0.845 81 G HN 0.330 nan 8.290 nan 0.000 0.572 82 E N 0.283 120.508 120.200 0.041 0.000 2.409 82 E HA -0.038 4.312 4.350 -0.000 0.000 0.198 82 E C 1.400 178.034 176.600 0.056 0.000 1.024 82 E CA 1.411 57.843 56.400 0.054 0.000 0.861 82 E CB 0.139 29.852 29.700 0.023 0.000 0.788 82 E HN 0.664 nan 8.360 nan 0.000 0.521 83 E N -0.005 120.227 120.200 0.052 0.000 2.876 83 E HA 0.147 4.497 4.350 -0.000 0.000 0.208 83 E C 0.263 176.884 176.600 0.035 0.000 0.981 83 E CA -0.427 55.982 56.400 0.015 0.000 1.174 83 E CB 1.194 30.898 29.700 0.006 0.000 1.047 83 E HN 0.084 nan 8.360 nan 0.000 0.477 84 G N 1.121 110.004 108.800 0.138 0.000 2.720 84 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.237 84 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.237 84 G C -0.072 174.928 174.900 0.167 0.000 1.239 84 G CA -0.155 45.076 45.100 0.217 0.000 0.847 84 G HN 0.077 nan 8.290 nan 0.000 0.593 85 D N 0.161 120.691 120.400 0.218 0.000 2.688 85 D HA 0.338 4.978 4.640 -0.000 0.000 0.228 85 D C -0.287 176.265 176.300 0.421 0.000 1.116 85 D CA -0.025 54.122 54.000 0.245 0.000 1.023 85 D CB -0.597 40.322 40.800 0.199 0.000 1.100 85 D HN 0.398 nan 8.370 nan 0.000 0.487 86 Y N -1.498 118.899 120.300 0.161 0.000 2.689 86 Y HA 0.589 5.139 4.550 -0.000 0.000 0.333 86 Y C -1.596 174.251 175.900 -0.087 0.000 1.190 86 Y CA -1.482 56.593 58.100 -0.042 0.000 1.063 86 Y CB 1.145 39.575 38.460 -0.050 0.000 1.294 86 Y HN -0.027 nan 8.280 nan 0.000 0.466 87 K N 2.418 122.754 120.400 -0.106 0.000 2.635 87 K HA 0.454 4.774 4.320 -0.000 0.000 0.266 87 K C -2.080 174.629 176.600 0.181 0.000 1.033 87 K CA -0.715 55.549 56.287 -0.039 0.000 0.919 87 K CB 1.853 34.322 32.500 -0.053 0.000 1.289 87 K HN 0.976 nan 8.250 nan 0.000 0.463 88 M N 2.176 121.917 119.600 0.235 0.000 2.528 88 M HA 0.445 4.925 4.480 -0.000 0.000 0.318 88 M C -1.168 175.286 176.300 0.257 0.000 1.195 88 M CA 0.037 55.481 55.300 0.239 0.000 1.000 88 M CB 2.203 34.950 32.600 0.246 0.000 1.615 88 M HN 0.800 nan 8.290 nan 0.000 0.469 89 T N 3.776 118.502 114.554 0.288 0.000 2.912 89 T HA 0.502 4.852 4.350 -0.000 0.000 0.299 89 T C -1.552 173.313 174.700 0.275 0.000 1.052 89 T CA -0.624 61.641 62.100 0.274 0.000 0.996 89 T CB 1.650 70.678 68.868 0.266 0.000 1.070 89 T HN 0.570 nan 8.240 nan 0.000 0.465 90 L N 4.221 125.552 121.223 0.179 0.000 2.313 90 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 90 L C 1.345 178.250 176.870 0.057 0.000 1.028 90 L CA -0.528 54.272 54.840 -0.067 0.000 0.871 90 L CB 0.421 42.373 42.059 -0.177 0.000 1.242 90 L HN 0.644 nan 8.230 nan 0.000 0.434 91 R N 1.651 122.155 120.500 0.007 0.000 2.313 91 R HA 0.164 4.504 4.340 -0.000 0.000 0.199 91 R C -0.316 176.077 176.300 0.154 0.000 0.958 91 R CA -0.005 56.166 56.100 0.118 0.000 1.047 91 R CB -0.138 30.218 30.300 0.093 0.000 0.955 91 R HN 0.293 nan 8.270 nan 0.000 0.481 92 K N 1.260 121.679 120.400 0.031 0.000 2.164 92 K HA 0.373 4.693 4.320 -0.000 0.000 0.258 92 K C -1.072 175.539 176.600 0.018 0.000 0.951 92 K CA -0.752 55.580 56.287 0.076 0.000 0.844 92 K CB 1.277 33.753 32.500 -0.041 0.000 1.099 92 K HN -0.124 nan 8.250 nan 0.000 0.435 93 F N 2.486 122.377 119.950 -0.098 0.000 2.520 93 F HA 0.301 4.828 4.527 -0.000 0.000 0.322 93 F C -1.777 173.777 175.800 -0.411 0.000 1.103 93 F CA -2.396 55.449 58.000 -0.259 0.000 0.926 93 F CB 1.839 40.561 39.000 -0.462 0.000 1.154 93 F HN 0.266 nan 8.300 nan 0.000 0.453 94 P HA 0.052 nan 4.420 nan 0.000 0.264 94 P C 0.092 177.283 177.300 -0.182 0.000 1.537 94 P CA 0.332 63.353 63.100 -0.131 0.000 1.189 94 P CB 0.032 31.682 31.700 -0.083 0.000 1.687 95 H N 0.524 119.626 119.070 0.053 0.000 2.431 95 H HA 0.022 4.578 4.556 -0.000 0.000 0.295 95 H C 0.922 176.254 175.328 0.007 0.000 1.038 95 H CA 0.548 56.610 56.048 0.024 0.000 1.360 95 H CB 0.098 29.876 29.762 0.027 0.000 1.433 95 H HN 0.360 nan 8.280 nan 0.000 0.536 96 Q N 2.136 122.017 119.800 0.135 0.000 2.262 96 Q HA 0.140 4.480 4.340 -0.000 0.000 0.272 96 Q C -0.823 175.220 176.000 0.073 0.000 1.076 96 Q CA -0.070 55.800 55.803 0.112 0.000 0.905 96 Q CB 0.415 29.223 28.738 0.116 0.000 1.182 96 Q HN -0.033 nan 8.270 nan 0.000 0.390 97 V N 6.589 126.559 119.914 0.093 0.000 2.530 97 V HA 0.259 4.379 4.120 -0.000 0.000 0.282 97 V C 0.117 176.335 176.094 0.206 0.000 1.048 97 V CA -0.395 61.955 62.300 0.084 0.000 0.997 97 V CB 0.557 32.364 31.823 -0.027 0.000 0.987 97 V HN 0.693 nan 8.190 nan 0.000 0.477 98 L N 5.949 127.209 121.223 0.060 0.000 2.325 98 L HA 0.678 5.018 4.340 -0.000 0.000 0.278 98 L C 0.299 177.187 176.870 0.029 0.000 1.023 98 L CA -0.681 54.168 54.840 0.015 0.000 0.811 98 L CB 1.426 43.303 42.059 -0.304 0.000 1.249 98 L HN 0.603 nan 8.230 nan 0.000 0.431 99 R N 1.071 121.615 120.500 0.073 0.000 2.843 99 R HA 0.735 5.075 4.340 -0.000 0.000 0.232 99 R C -0.929 175.440 176.300 0.115 0.000 1.305 99 R CA -0.955 55.151 56.100 0.011 0.000 1.096 99 R CB 1.434 31.609 30.300 -0.208 0.000 1.455 99 R HN 0.581 nan 8.270 nan 0.000 0.520 100 E N 0.579 120.799 120.200 0.034 0.000 2.506 100 E HA 0.038 4.388 4.350 -0.000 0.000 0.308 100 E C -1.643 174.959 176.600 0.003 0.000 0.931 100 E CA -0.428 56.008 56.400 0.060 0.000 0.800 100 E CB 1.180 30.953 29.700 0.123 0.000 1.292 100 E HN 0.456 nan 8.360 nan 0.000 0.401 101 N N 4.406 123.096 118.700 -0.018 0.000 2.819 101 N HA 0.047 4.786 4.740 -0.000 0.000 0.284 101 N C -0.769 174.745 175.510 0.006 0.000 1.196 101 N CA 0.133 53.175 53.050 -0.013 0.000 1.114 101 N CB 0.120 38.594 38.487 -0.022 0.000 1.437 101 N HN 0.396 nan 8.380 nan 0.000 0.518 115 G N 1.633 110.440 108.800 0.012 0.000 2.543 115 G HA2 0.178 4.138 3.960 -0.000 0.000 0.202 115 G HA3 0.178 4.138 3.960 -0.000 0.000 0.202 115 G C 0.573 175.479 174.900 0.009 0.000 1.897 115 G CA -0.147 44.958 45.100 0.008 0.000 0.726 115 G HN 0.365 nan 8.290 nan 0.000 0.804 116 M N 1.047 120.652 119.600 0.009 0.000 2.371 116 M HA 0.353 4.833 4.480 -0.000 0.000 0.246 116 M C 0.957 177.268 176.300 0.018 0.000 1.103 116 M CA -0.278 55.029 55.300 0.011 0.000 1.010 116 M CB -0.124 32.479 32.600 0.006 0.000 1.457 116 M HN 0.256 nan 8.290 nan 0.000 0.486 117 R N 1.156 121.667 120.500 0.019 0.000 2.389 117 R HA 0.381 4.721 4.340 -0.000 0.000 0.295 117 R C 0.394 176.713 176.300 0.032 0.000 1.075 117 R CA 0.762 56.875 56.100 0.022 0.000 1.005 117 R CB 0.421 30.731 30.300 0.017 0.000 0.987 117 R HN 0.285 nan 8.270 nan 0.000 0.452 118 A N 3.098 125.941 122.820 0.039 0.000 2.610 118 A HA -0.244 4.076 4.320 -0.000 0.000 0.299 118 A C 1.110 178.743 177.584 0.081 0.000 1.487 118 A CA 0.965 53.036 52.037 0.058 0.000 0.743 118 A CB -1.839 17.190 19.000 0.048 0.000 1.070 118 A HN 1.032 nan 8.150 nan 0.000 0.439 119 A N -0.622 122.246 122.820 0.079 0.000 2.168 119 A HA 0.310 4.630 4.320 -0.000 0.000 0.215 119 A C 0.686 178.326 177.584 0.094 0.000 1.152 119 A CA 0.806 52.884 52.037 0.068 0.000 0.716 119 A CB -0.226 18.798 19.000 0.039 0.000 0.794 119 A HN 1.649 nan 8.150 nan 0.000 0.465 120 F N 1.755 121.699 119.950 -0.009 0.000 2.539 120 F HA 0.343 4.870 4.527 -0.000 0.000 0.393 120 F C 1.217 177.020 175.800 0.005 0.000 1.032 120 F CA -0.050 57.942 58.000 -0.014 0.000 1.120 120 F CB -0.035 38.956 39.000 -0.014 0.000 1.014 120 F HN 0.162 nan 8.300 nan 0.000 0.546 121 G N 5.889 114.513 108.800 -0.293 0.000 2.634 121 G HA2 0.251 4.211 3.960 -0.000 0.000 0.255 121 G HA3 0.251 4.211 3.960 -0.000 0.000 0.255 121 G C -0.849 173.989 174.900 -0.102 0.000 1.205 121 G CA -0.888 44.118 45.100 -0.157 0.000 0.884 121 G HN 0.817 nan 8.290 nan 0.000 0.549 122 K N -0.819 119.580 120.400 -0.000 0.000 2.087 122 K HA 0.498 4.818 4.320 -0.000 0.000 0.255 122 K C -0.697 175.928 176.600 0.041 0.000 0.988 122 K CA -0.912 55.407 56.287 0.053 0.000 0.915 122 K CB 1.335 33.872 32.500 0.062 0.000 1.043 122 K HN 0.116 nan 8.250 nan 0.000 0.457 123 I N 2.706 123.321 120.570 0.075 0.000 2.587 123 I HA -0.119 4.051 4.170 -0.000 0.000 0.284 123 I C 0.905 177.040 176.117 0.031 0.000 1.134 123 I CA 0.220 61.560 61.300 0.066 0.000 1.410 123 I CB 1.219 39.269 38.000 0.083 0.000 1.392 123 I HN 0.687 nan 8.210 nan 0.000 0.545 124 V N 3.055 122.972 119.914 0.004 0.000 3.612 124 V HA 0.791 4.911 4.120 -0.000 0.000 0.268 124 V C 0.665 176.735 176.094 -0.041 0.000 1.365 124 V CA 0.685 62.978 62.300 -0.012 0.000 1.044 124 V CB -0.124 31.696 31.823 -0.005 0.000 0.820 124 V HN 0.829 nan 8.190 nan 0.000 0.444 125 G N 0.322 109.072 108.800 -0.084 0.000 2.341 125 G HA2 0.544 4.504 3.960 -0.000 0.000 0.299 125 G HA3 0.544 4.504 3.960 -0.000 0.000 0.299 125 G C -0.846 173.951 174.900 -0.172 0.000 1.274 125 G CA 0.226 45.262 45.100 -0.107 0.000 0.853 125 G HN 0.811 nan 8.290 nan 0.000 0.493 126 T N -2.640 111.761 114.554 -0.255 0.000 2.896 126 T HA 0.946 5.296 4.350 -0.000 0.000 0.297 126 T C -0.335 174.315 174.700 -0.084 0.000 1.108 126 T CA 0.071 62.054 62.100 -0.195 0.000 1.004 126 T CB 1.859 70.564 68.868 -0.272 0.000 1.159 126 T HN 2.255 nan 8.240 nan 0.000 0.499 127 A N 0.675 123.477 122.820 -0.030 0.000 2.556 127 A HA 0.960 5.280 4.320 -0.000 0.000 0.294 127 A C -0.733 176.865 177.584 0.024 0.000 1.091 127 A CA -0.829 51.218 52.037 0.017 0.000 0.704 127 A CB 1.336 20.356 19.000 0.034 0.000 1.300 127 A HN 1.647 nan 8.150 nan 0.000 0.406 128 A N 1.045 123.880 122.820 0.025 0.000 2.288 128 A HA 0.694 5.014 4.320 -0.000 0.000 0.320 128 A C -0.050 177.562 177.584 0.046 0.000 1.217 128 A CA -0.584 51.473 52.037 0.033 0.000 0.840 128 A CB 0.479 19.479 19.000 0.000 0.000 1.179 128 A HN 0.731 nan 8.150 nan 0.000 0.504 129 R N 1.359 121.901 120.500 0.071 0.000 2.265 129 R HA 0.501 4.841 4.340 -0.000 0.000 0.314 129 R C -1.202 175.125 176.300 0.045 0.000 1.053 129 R CA -0.215 55.920 56.100 0.060 0.000 0.931 129 R CB 1.268 31.610 30.300 0.070 0.000 1.024 129 R HN 0.444 nan 8.270 nan 0.000 0.457 130 V N 4.174 124.105 119.914 0.027 0.000 2.525 130 V HA 0.163 4.283 4.120 -0.000 0.000 0.299 130 V C -0.257 175.844 176.094 0.011 0.000 1.034 130 V CA -1.053 61.255 62.300 0.013 0.000 0.863 130 V CB 1.771 33.589 31.823 -0.010 0.000 0.999 130 V HN 0.640 nan 8.190 nan 0.000 0.423 131 Q N 2.357 122.164 119.800 0.012 0.000 2.312 131 Q HA 0.608 4.948 4.340 -0.000 0.000 0.236 131 Q C 0.417 176.419 176.000 0.003 0.000 0.965 131 Q CA -0.308 55.501 55.803 0.010 0.000 0.894 131 Q CB 1.449 30.194 28.738 0.012 0.000 1.225 131 Q HN 0.900 nan 8.270 nan 0.000 0.478 132 A N 0.124 122.945 122.820 0.001 0.000 2.498 132 A HA 0.421 4.741 4.320 -0.000 0.000 0.239 132 A C 1.164 178.747 177.584 -0.002 0.000 1.068 132 A CA 0.812 52.847 52.037 -0.003 0.000 0.766 132 A CB -0.468 18.530 19.000 -0.004 0.000 1.003 132 A HN 1.007 nan 8.150 nan 0.000 0.497 133 G N 0.993 109.790 108.800 -0.005 0.000 2.176 133 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 133 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 133 G C 0.066 174.966 174.900 0.000 0.000 0.979 133 G CA 0.536 45.636 45.100 -0.001 0.000 0.641 133 G HN 0.872 nan 8.290 nan 0.000 0.530 134 E N 0.248 120.446 120.200 -0.004 0.000 2.318 134 E HA 0.427 4.777 4.350 -0.000 0.000 0.265 134 E C 0.131 176.719 176.600 -0.020 0.000 1.069 134 E CA -0.476 55.921 56.400 -0.006 0.000 0.893 134 E CB 0.580 30.277 29.700 -0.005 0.000 1.076 134 E HN 0.479 nan 8.360 nan 0.000 0.414 135 Q N 1.813 121.601 119.800 -0.019 0.000 2.349 135 Q HA 0.109 4.449 4.340 -0.000 0.000 0.254 135 Q C 0.348 176.297 176.000 -0.086 0.000 0.980 135 Q CA -0.234 55.546 55.803 -0.039 0.000 0.924 135 Q CB 1.230 29.962 28.738 -0.010 0.000 1.209 135 Q HN 0.395 nan 8.270 nan 0.000 0.445 136 L N 2.860 123.992 121.223 -0.152 0.000 2.127 136 L HA 0.239 4.579 4.340 -0.000 0.000 0.203 136 L C -0.463 176.101 176.870 -0.511 0.000 1.080 136 L CA 1.593 56.242 54.840 -0.319 0.000 0.768 136 L CB 0.429 42.286 42.059 -0.337 0.000 0.924 136 L HN 0.466 nan 8.230 nan 0.000 0.444 137 F N -1.238 118.586 119.950 -0.210 0.000 2.561 137 F HA 0.554 5.081 4.527 -0.000 0.000 0.321 137 F C -0.231 175.455 175.800 -0.190 0.000 1.065 137 F CA -0.747 57.115 58.000 -0.231 0.000 0.934 137 F CB 2.091 40.803 39.000 -0.480 0.000 1.215 137 F HN -0.428 nan 8.300 nan 0.000 0.471 138 T N 1.976 116.640 114.554 0.183 0.000 3.355 138 T HA 0.604 4.954 4.350 -0.000 0.000 0.324 138 T C -1.001 173.630 174.700 -0.115 0.000 0.932 138 T CA -0.620 61.491 62.100 0.019 0.000 1.032 138 T CB 1.130 69.945 68.868 -0.088 0.000 1.027 138 T HN 0.723 nan 8.240 nan 0.000 0.456 139 A N 3.081 125.876 122.820 -0.043 0.000 2.325 139 A HA 0.876 5.196 4.320 -0.000 0.000 0.333 139 A C -1.450 175.852 177.584 -0.469 0.000 1.155 139 A CA -0.667 51.261 52.037 -0.182 0.000 0.814 139 A CB 0.756 19.694 19.000 -0.104 0.000 1.206 139 A HN 0.790 nan 8.150 nan 0.000 0.482 140 Y N 0.703 120.939 120.300 -0.107 0.000 2.331 140 Y HA 0.521 5.071 4.550 -0.000 0.000 0.334 140 Y C 0.592 176.222 175.900 -0.451 0.000 0.960 140 Y CA -0.638 57.314 58.100 -0.247 0.000 1.130 140 Y CB 1.700 39.952 38.460 -0.346 0.000 1.164 140 Y HN 0.999 nan 8.280 nan 0.000 0.458 141 C N 0.792 120.091 119.300 -0.001 0.000 3.321 141 C HA 0.633 5.093 4.460 -0.000 0.000 0.363 141 C C -0.943 174.244 174.990 0.328 0.000 1.705 141 C CA -1.032 58.074 59.018 0.147 0.000 1.298 141 C CB 1.515 29.297 27.740 0.070 0.000 2.086 141 C HN 0.775 nan 8.230 nan 0.000 0.438 142 N N 0.443 119.308 118.700 0.274 0.000 2.482 142 N HA 0.361 5.101 4.740 -0.000 0.000 0.279 142 N C 1.282 176.857 175.510 0.108 0.000 1.182 142 N CA -0.390 52.776 53.050 0.193 0.000 0.969 142 N CB 1.605 40.186 38.487 0.156 0.000 1.201 142 N HN 0.640 nan 8.380 nan 0.000 0.523 143 V N 1.279 121.239 119.914 0.078 0.000 2.380 143 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 143 V C 1.916 178.021 176.094 0.017 0.000 1.063 143 V CA 1.807 64.132 62.300 0.042 0.000 1.055 143 V CB -0.620 31.224 31.823 0.034 0.000 0.657 143 V HN 0.643 nan 8.190 nan 0.000 0.455 144 E N 0.144 120.360 120.200 0.026 0.000 2.047 144 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 144 E C 1.630 178.220 176.600 -0.017 0.000 0.987 144 E CA 1.302 57.706 56.400 0.006 0.000 0.799 144 E CB -0.235 29.483 29.700 0.031 0.000 0.752 144 E HN 0.594 nan 8.360 nan 0.000 0.449 145 D N 0.529 120.949 120.400 0.033 0.000 2.352 145 D HA 0.018 4.658 4.640 -0.000 0.000 0.232 145 D C 1.426 177.700 176.300 -0.042 0.000 1.055 145 D CA 0.345 54.378 54.000 0.054 0.000 0.891 145 D CB 0.084 40.947 40.800 0.106 0.000 0.897 145 D HN 0.137 nan 8.370 nan 0.000 0.529 146 A N 0.899 123.680 122.820 -0.066 0.000 1.972 146 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 146 A C 1.976 179.476 177.584 -0.139 0.000 1.169 146 A CA 1.055 53.041 52.037 -0.085 0.000 0.635 146 A CB -0.047 18.925 19.000 -0.048 0.000 0.810 146 A HN -0.006 nan 8.150 nan 0.000 0.446 147 E N -0.549 119.524 120.200 -0.212 0.000 2.358 147 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 147 E C 1.469 177.931 176.600 -0.231 0.000 1.010 147 E CA 0.592 56.850 56.400 -0.236 0.000 0.856 147 E CB -0.313 29.224 29.700 -0.270 0.000 0.795 147 E HN 0.727 nan 8.360 nan 0.000 0.504 148 H N -0.300 118.718 119.070 -0.087 0.000 2.415 148 H HA 0.041 4.597 4.556 -0.000 0.000 0.297 148 H C 2.184 177.425 175.328 -0.144 0.000 1.048 148 H CA 0.669 56.672 56.048 -0.074 0.000 1.365 148 H CB -0.281 29.396 29.762 -0.142 0.000 1.421 148 H HN 0.011 nan 8.280 nan 0.000 0.533 149 V N 1.456 121.276 119.914 -0.157 0.000 2.515 149 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 149 V C 1.877 177.643 176.094 -0.547 0.000 1.058 149 V CA 1.613 63.653 62.300 -0.433 0.000 1.064 149 V CB -0.206 31.331 31.823 -0.477 0.000 0.675 149 V HN 0.245 nan 8.190 nan 0.000 0.461 150 K N -0.276 119.949 120.400 -0.292 0.000 2.148 150 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 150 K C 2.082 178.598 176.600 -0.141 0.000 1.050 150 K CA 1.565 57.750 56.287 -0.170 0.000 0.942 150 K CB -0.056 32.395 32.500 -0.082 0.000 0.724 150 K HN 0.469 nan 8.250 nan 0.000 0.446 151 E N 1.016 121.125 120.200 -0.152 0.000 2.112 151 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 151 E C 1.716 178.121 176.600 -0.325 0.000 0.979 151 E CA 1.072 57.346 56.400 -0.211 0.000 0.814 151 E CB -0.023 29.583 29.700 -0.156 0.000 0.762 151 E HN 0.255 nan 8.360 nan 0.000 0.460 152 A N -0.097 122.577 122.820 -0.244 0.000 1.930 152 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 152 A C 2.137 179.652 177.584 -0.114 0.000 1.175 152 A CA 1.072 52.982 52.037 -0.211 0.000 0.627 152 A CB -0.859 18.030 19.000 -0.185 0.000 0.815 152 A HN 0.420 nan 8.150 nan 0.000 0.443 153 F N -1.055 118.736 119.950 -0.265 0.000 2.259 153 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 153 F C 2.661 178.201 175.800 -0.433 0.000 1.088 153 F CA 0.700 58.542 58.000 -0.264 0.000 1.358 153 F CB -0.045 38.880 39.000 -0.125 0.000 1.040 153 F HN 0.197 nan 8.300 nan 0.000 0.505 154 R N 1.105 121.402 120.500 -0.338 0.000 2.092 154 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 154 R C 2.162 177.947 176.300 -0.858 0.000 1.119 154 R CA 1.142 56.729 56.100 -0.855 0.000 0.970 154 R CB -0.113 29.932 30.300 -0.426 0.000 0.864 154 R HN 0.244 nan 8.270 nan 0.000 0.440 155 R N -0.431 119.794 120.500 -0.458 0.000 2.090 155 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 155 R C 2.282 178.437 176.300 -0.242 0.000 1.110 155 R CA 1.091 57.002 56.100 -0.316 0.000 0.973 155 R CB -0.187 29.955 30.300 -0.263 0.000 0.869 155 R HN 0.188 nan 8.270 nan 0.000 0.440 156 A N 1.333 124.016 122.820 -0.228 0.000 1.877 156 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 156 A C 1.948 179.530 177.584 -0.003 0.000 1.186 156 A CA 1.358 53.318 52.037 -0.129 0.000 0.620 156 A CB -0.715 18.159 19.000 -0.210 0.000 0.822 156 A HN 0.550 nan 8.150 nan 0.000 0.443 157 Y N -0.443 119.859 120.300 0.003 0.000 2.616 157 Y HA 0.093 4.643 4.550 -0.000 0.000 0.296 157 Y C 1.363 177.266 175.900 0.005 0.000 1.154 157 Y CA 0.295 58.401 58.100 0.010 0.000 1.325 157 Y CB -1.096 37.367 38.460 0.005 0.000 1.007 157 Y HN 0.225 nan 8.280 nan 0.000 0.542 158 N N 1.027 119.855 118.700 0.214 0.000 2.467 158 N HA -0.030 4.710 4.740 -0.000 0.000 0.184 158 N C 0.565 176.129 175.510 0.090 0.000 1.106 158 N CA 0.517 53.671 53.050 0.172 0.000 0.892 158 N CB 0.052 38.568 38.487 0.047 0.000 0.969 158 N HN 0.554 nan 8.380 nan 0.000 0.454 159 K N 0.467 120.912 120.400 0.075 0.000 2.438 159 K HA 0.268 4.588 4.320 -0.000 0.000 0.205 159 K C 0.139 176.775 176.600 0.060 0.000 1.033 159 K CA 0.014 56.331 56.287 0.049 0.000 1.089 159 K CB 0.853 33.367 32.500 0.023 0.000 0.857 159 K HN 0.172 nan 8.250 nan 0.000 0.522 160 I N -3.615 117.004 120.570 0.082 0.000 2.689 160 I HA 0.322 4.492 4.170 -0.000 0.000 0.299 160 I C 0.928 177.078 176.117 0.054 0.000 1.059 160 I CA -0.889 60.452 61.300 0.068 0.000 1.055 160 I CB 1.996 40.043 38.000 0.078 0.000 1.243 160 I HN -0.240 nan 8.210 nan 0.000 0.425 161 T N 2.315 116.892 114.554 0.038 0.000 2.653 161 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 161 T C -1.121 173.586 174.700 0.012 0.000 1.035 161 T CA 1.750 63.866 62.100 0.026 0.000 1.154 161 T CB -1.390 67.494 68.868 0.027 0.000 0.862 161 T HN 0.654 nan 8.240 nan 0.000 0.441 162 P HA 0.416 nan 4.420 nan 0.000 0.280 162 P C -0.706 176.565 177.300 -0.048 0.000 1.272 162 P CA -0.327 62.763 63.100 -0.017 0.000 0.819 162 P CB 0.968 32.659 31.700 -0.014 0.000 1.122 163 S N -0.462 115.188 115.700 -0.084 0.000 2.592 163 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 163 S C 0.068 174.571 174.600 -0.162 0.000 1.326 163 S CA -0.207 57.892 58.200 -0.167 0.000 1.024 163 S CB 0.012 63.124 63.200 -0.146 0.000 0.921 163 S HN 0.518 nan 8.310 nan 0.000 0.527 164 C N 1.278 120.414 119.300 -0.273 0.000 3.080 164 C HA 0.650 5.110 4.460 -0.000 0.000 0.307 164 C C -0.270 174.650 174.990 -0.118 0.000 1.311 164 C CA -1.074 57.858 59.018 -0.143 0.000 1.533 164 C CB 1.565 29.296 27.740 -0.016 0.000 1.970 164 C HN 0.820 nan 8.230 nan 0.000 0.467 165 R N 0.833 121.323 120.500 -0.016 0.000 2.534 165 R HA 0.639 4.979 4.340 -0.000 0.000 0.301 165 R C -1.354 174.998 176.300 0.087 0.000 0.961 165 R CA -0.402 55.713 56.100 0.025 0.000 0.871 165 R CB 1.368 31.676 30.300 0.013 0.000 1.170 165 R HN 0.612 nan 8.270 nan 0.000 0.446 166 I N 3.263 123.917 120.570 0.139 0.000 2.282 166 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 166 I C 0.091 176.290 176.117 0.136 0.000 1.090 166 I CA -0.200 61.218 61.300 0.196 0.000 1.231 166 I CB 0.624 38.776 38.000 0.254 0.000 1.434 166 I HN 0.302 nan 8.210 nan 0.000 0.487 167 K N 6.022 126.492 120.400 0.116 0.000 2.206 167 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 167 K C -0.997 175.656 176.600 0.088 0.000 0.967 167 K CA -0.579 55.758 56.287 0.084 0.000 0.844 167 K CB 1.787 34.322 32.500 0.059 0.000 1.099 167 K HN 0.278 nan 8.250 nan 0.000 0.441 168 V N 4.547 124.503 119.914 0.070 0.000 2.408 168 V HA 0.030 4.150 4.120 -0.000 0.000 0.267 168 V C 1.057 177.188 176.094 0.062 0.000 1.047 168 V CA -0.058 62.280 62.300 0.063 0.000 0.937 168 V CB 0.965 32.818 31.823 0.049 0.000 0.999 168 V HN 0.936 nan 8.190 nan 0.000 0.472 169 E N 4.719 124.961 120.200 0.070 0.000 2.102 169 E HA 0.066 4.415 4.350 -0.000 0.000 0.190 169 E C 0.823 177.471 176.600 0.079 0.000 0.971 169 E CA 0.942 57.386 56.400 0.075 0.000 0.821 169 E CB 0.348 30.101 29.700 0.088 0.000 0.777 169 E HN 0.620 nan 8.360 nan 0.000 0.460 170 R N -0.620 119.935 120.500 0.091 0.000 2.358 170 R HA 0.598 4.938 4.340 -0.000 0.000 0.309 170 R C -1.014 175.334 176.300 0.080 0.000 1.026 170 R CA 0.077 56.232 56.100 0.092 0.000 0.909 170 R CB 1.678 32.052 30.300 0.124 0.000 1.153 170 R HN 0.129 nan 8.270 nan 0.000 0.515 171 G N 2.079 110.915 108.800 0.061 0.000 3.532 171 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.272 171 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.272 171 G C -0.070 174.853 174.900 0.038 0.000 3.843 171 G CA -0.488 44.642 45.100 0.051 0.000 0.482 171 G HN 0.481 nan 8.290 nan 0.000 0.274 172 E N 0.397 120.618 120.200 0.035 0.000 2.437 172 E HA 0.036 4.386 4.350 -0.000 0.000 0.189 172 E C 0.047 176.660 176.600 0.022 0.000 1.054 172 E CA 0.134 56.550 56.400 0.027 0.000 0.874 172 E CB 0.832 30.548 29.700 0.026 0.000 1.011 172 E HN 0.520 nan 8.360 nan 0.000 0.474 173 E N 1.422 121.636 120.200 0.023 0.000 2.110 173 E HA 0.184 4.534 4.350 -0.000 0.000 0.300 173 E C -0.550 176.056 176.600 0.011 0.000 1.278 173 E CA -0.039 56.372 56.400 0.018 0.000 1.365 173 E CB 0.018 29.731 29.700 0.021 0.000 1.283 173 E HN 0.016 nan 8.360 nan 0.000 0.490 174 L N 0.000 121.229 121.223 0.010 0.000 2.949 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 174 L CA 0.000 54.843 54.840 0.005 0.000 0.813 174 L CB 0.000 42.063 42.059 0.007 0.000 0.961 174 L HN 0.000 nan 8.230 nan 0.000 0.502