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 1oqd_1_H DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.001 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 T N -1.036 113.520 114.554 0.004 0.000 2.901 2 T HA 0.722 5.072 4.350 0.000 0.000 0.293 2 T C -1.090 173.618 174.700 0.013 0.000 1.084 2 T CA -0.603 61.503 62.100 0.010 0.000 1.008 2 T CB 2.501 71.380 68.868 0.019 0.000 1.170 2 T HN 0.229 nan 8.240 nan 0.000 0.509 3 Q N 1.383 121.197 119.800 0.024 0.000 2.400 3 Q HA 0.374 4.714 4.340 0.000 0.000 0.255 3 Q C -1.133 174.911 176.000 0.073 0.000 1.008 3 Q CA -0.891 54.931 55.803 0.033 0.000 0.841 3 Q CB 1.013 29.770 28.738 0.031 0.000 1.220 3 Q HN 0.557 nan 8.270 nan 0.000 0.474 4 D N 2.021 122.464 120.400 0.073 0.000 2.399 4 D HA 0.240 4.881 4.640 0.000 0.000 0.241 4 D C -0.253 176.137 176.300 0.149 0.000 1.133 4 D CA 0.076 54.142 54.000 0.109 0.000 0.890 4 D CB 0.683 41.546 40.800 0.105 0.000 1.201 4 D HN 0.611 nan 8.370 nan 0.000 0.432 5 C N 0.528 119.917 119.300 0.148 0.000 3.284 5 C HA 0.779 5.239 4.460 0.000 0.000 0.338 5 C C -1.115 173.809 174.990 -0.110 0.000 1.237 5 C CA -1.179 57.906 59.018 0.112 0.000 1.276 5 C CB 0.085 27.978 27.740 0.255 0.000 1.601 5 C HN 0.663 nan 8.230 nan 0.000 0.494 6 L N 1.433 122.479 121.223 -0.295 0.000 2.470 6 L HA 0.681 5.021 4.340 0.000 0.000 0.268 6 L C -0.899 175.592 176.870 -0.633 0.000 0.964 6 L CA -0.016 54.502 54.840 -0.536 0.000 0.839 6 L CB 1.844 43.696 42.059 -0.345 0.000 1.276 6 L HN 0.989 nan 8.230 nan 0.000 0.403 7 Q N 3.468 122.769 119.800 -0.833 0.000 2.353 7 Q HA 0.586 4.926 4.340 0.000 0.000 0.268 7 Q C -1.809 173.990 176.000 -0.335 0.000 1.045 7 Q CA -0.798 54.706 55.803 -0.498 0.000 0.811 7 Q CB 2.109 30.681 28.738 -0.277 0.000 1.305 7 Q HN 0.551 nan 8.270 nan 0.000 0.447 8 L N 3.655 124.699 121.223 -0.300 0.000 2.334 8 L HA 0.609 4.950 4.340 0.000 0.000 0.273 8 L C -0.639 176.255 176.870 0.040 0.000 1.013 8 L CA -0.512 54.212 54.840 -0.193 0.000 0.816 8 L CB 1.849 43.606 42.059 -0.503 0.000 1.278 8 L HN 0.698 nan 8.230 nan 0.000 0.431 9 I N 0.940 121.686 120.570 0.293 0.000 2.730 9 I HA 0.574 4.744 4.170 0.000 0.000 0.298 9 I C -0.090 176.376 176.117 0.581 0.000 1.089 9 I CA -0.949 60.613 61.300 0.437 0.000 1.041 9 I CB 2.164 40.326 38.000 0.269 0.000 1.235 9 I HN 0.723 nan 8.210 nan 0.000 0.423 10 A N 3.369 126.493 122.820 0.506 0.000 2.531 10 A HA 0.075 4.395 4.320 0.000 0.000 0.236 10 A C -0.391 177.263 177.584 0.117 0.000 1.062 10 A CA 0.232 52.382 52.037 0.187 0.000 0.760 10 A CB -0.023 19.001 19.000 0.040 0.000 0.995 10 A HN 0.659 nan 8.150 nan 0.000 0.501 11 D N 1.598 122.015 120.400 0.028 0.000 2.473 11 D HA 0.280 4.920 4.640 0.000 0.000 0.226 11 D C 1.261 177.556 176.300 -0.009 0.000 1.089 11 D CA 0.332 54.351 54.000 0.031 0.000 0.883 11 D CB 0.445 41.266 40.800 0.035 0.000 1.029 11 D HN 0.404 nan 8.370 nan 0.000 0.517 12 S N 2.439 118.142 115.700 0.005 0.000 2.537 12 S HA -0.128 4.342 4.470 0.000 0.000 0.240 12 S C 1.065 175.660 174.600 -0.007 0.000 0.981 12 S CA 0.572 58.768 58.200 -0.007 0.000 0.948 12 S CB -0.157 63.047 63.200 0.006 0.000 0.759 12 S HN 0.586 nan 8.310 nan 0.000 0.531 13 E N 1.452 121.652 120.200 -0.001 0.000 2.463 13 E HA 0.090 4.440 4.350 0.000 0.000 0.193 13 E C 0.316 176.912 176.600 -0.007 0.000 1.041 13 E CA 0.343 56.743 56.400 -0.000 0.000 0.879 13 E CB 0.513 30.218 29.700 0.009 0.000 0.997 13 E HN 0.757 nan 8.360 nan 0.000 0.478 14 T N -1.559 112.984 114.554 -0.018 0.000 2.903 14 T HA 0.467 4.818 4.350 0.000 0.000 0.299 14 T C -2.948 171.730 174.700 -0.037 0.000 1.093 14 T CA -2.407 59.679 62.100 -0.023 0.000 1.002 14 T CB 2.152 71.007 68.868 -0.022 0.000 1.127 14 T HN -0.310 nan 8.240 nan 0.000 0.488 15 P HA 0.228 nan 4.420 nan 0.000 0.269 15 P C 0.168 177.438 177.300 -0.049 0.000 1.215 15 P CA -0.236 62.843 63.100 -0.035 0.000 0.780 15 P CB 0.191 31.878 31.700 -0.022 0.000 0.898 16 T N -0.035 114.487 114.554 -0.054 0.000 2.916 16 T HA 0.293 4.643 4.350 0.000 0.000 0.303 16 T C 0.469 175.159 174.700 -0.016 0.000 1.025 16 T CA -0.521 61.541 62.100 -0.064 0.000 1.142 16 T CB -0.200 68.627 68.868 -0.069 0.000 0.947 16 T HN 0.149 nan 8.240 nan 0.000 0.544 17 I N 2.515 123.092 120.570 0.012 0.000 2.471 17 I HA 0.157 4.327 4.170 0.000 0.000 0.286 17 I C 0.571 176.777 176.117 0.148 0.000 1.079 17 I CA -0.311 61.026 61.300 0.061 0.000 1.398 17 I CB 0.871 38.899 38.000 0.047 0.000 1.403 17 I HN 0.601 nan 8.210 nan 0.000 0.530 18 Q N 6.611 126.474 119.800 0.106 0.000 2.256 18 Q HA 0.579 4.919 4.340 0.000 0.000 0.257 18 Q C -0.926 175.164 176.000 0.149 0.000 0.936 18 Q CA -0.458 55.425 55.803 0.133 0.000 0.903 18 Q CB 1.656 30.435 28.738 0.069 0.000 1.263 18 Q HN 0.486 nan 8.270 nan 0.000 0.440 19 K N 0.811 121.349 120.400 0.230 0.000 2.592 19 K HA 0.431 4.752 4.320 0.000 0.000 0.259 19 K C -0.370 176.387 176.600 0.262 0.000 0.937 19 K CA 0.192 56.592 56.287 0.189 0.000 0.874 19 K CB 0.832 33.390 32.500 0.097 0.000 1.339 19 K HN 0.654 nan 8.250 nan 0.000 0.425 20 G N 2.972 111.873 108.800 0.168 0.000 2.341 20 G HA2 -0.352 3.609 3.960 0.000 0.000 0.292 20 G HA3 -0.352 3.609 3.960 0.000 0.000 0.292 20 G C 0.256 175.337 174.900 0.302 0.000 1.021 20 G CA 1.681 46.894 45.100 0.188 0.000 0.905 20 G HN 2.112 nan 8.290 nan 0.000 0.508 21 S N -4.023 111.801 115.700 0.207 0.000 3.561 21 S HA -0.277 4.193 4.470 0.000 0.000 0.318 21 S C 0.201 174.848 174.600 0.078 0.000 1.181 21 S CA 1.762 60.036 58.200 0.124 0.000 0.916 21 S CB -2.237 61.005 63.200 0.070 0.000 0.966 21 S HN 1.739 nan 8.310 nan 0.000 0.550 22 Y N 0.513 120.830 120.300 0.028 0.000 2.524 22 Y HA 0.673 5.223 4.550 0.000 0.000 0.344 22 Y C 0.786 176.614 175.900 -0.120 0.000 1.012 22 Y CA -0.597 57.446 58.100 -0.094 0.000 1.068 22 Y CB 2.239 40.615 38.460 -0.139 0.000 1.249 22 Y HN 0.255 nan 8.280 nan 0.000 0.468 23 T N 3.809 118.259 114.554 -0.172 0.000 2.797 23 T HA 0.534 4.884 4.350 0.000 0.000 0.279 23 T C -1.237 173.250 174.700 -0.355 0.000 0.991 23 T CA -0.486 61.536 62.100 -0.130 0.000 0.979 23 T CB 0.065 68.870 68.868 -0.105 0.000 0.943 23 T HN 0.206 nan 8.240 nan 0.000 0.444 24 F N 1.746 121.667 119.950 -0.048 0.000 2.467 24 F HA 0.461 4.988 4.527 0.000 0.000 0.336 24 F C 0.276 175.918 175.800 -0.264 0.000 1.123 24 F CA -1.162 56.770 58.000 -0.114 0.000 0.964 24 F CB 1.184 40.140 39.000 -0.073 0.000 1.136 24 F HN 0.200 nan 8.300 nan 0.000 0.447 25 V N 4.828 124.547 119.914 -0.327 0.000 2.655 25 V HA 0.117 4.237 4.120 0.000 0.000 0.300 25 V C -2.116 173.456 176.094 -0.870 0.000 1.044 25 V CA -1.322 60.553 62.300 -0.708 0.000 1.095 25 V CB 0.508 31.582 31.823 -1.248 0.000 0.952 25 V HN 0.484 nan 8.190 nan 0.000 0.485 26 P HA 0.198 nan 4.420 nan 0.000 0.284 26 P C -0.921 176.170 177.300 -0.348 0.000 1.343 26 P CA -0.207 62.681 63.100 -0.354 0.000 0.826 26 P CB 0.223 31.815 31.700 -0.179 0.000 0.956 27 W N 4.061 125.390 121.300 0.049 0.000 2.283 27 W HA 0.550 5.210 4.660 0.000 0.000 0.341 27 W C -0.154 176.393 176.519 0.046 0.000 1.206 27 W CA -0.739 56.642 57.345 0.060 0.000 1.294 27 W CB 0.694 30.207 29.460 0.089 0.000 1.154 27 W HN 0.157 nan 8.180 nan 0.000 0.613 28 L N 2.643 124.089 121.223 0.373 0.000 2.431 28 L HA 0.469 4.809 4.340 0.000 0.000 0.266 28 L C -1.039 175.933 176.870 0.169 0.000 0.978 28 L CA -1.088 53.876 54.840 0.207 0.000 0.822 28 L CB 1.558 43.713 42.059 0.161 0.000 1.310 28 L HN 0.342 nan 8.230 nan 0.000 0.409 29 L N 2.735 124.018 121.223 0.100 0.000 2.513 29 L HA 0.237 4.578 4.340 0.000 0.000 0.272 29 L C 1.063 177.973 176.870 0.066 0.000 1.187 29 L CA 1.139 56.006 54.840 0.046 0.000 0.895 29 L CB 1.070 43.142 42.059 0.023 0.000 1.147 29 L HN 0.863 nan 8.230 nan 0.000 0.483 30 S N 4.932 120.659 115.700 0.044 0.000 2.355 30 S HA 0.265 4.736 4.470 0.000 0.000 0.216 30 S C 0.030 174.756 174.600 0.210 0.000 1.037 30 S CA 0.560 58.834 58.200 0.123 0.000 0.955 30 S CB -0.037 63.245 63.200 0.137 0.000 0.877 30 S HN 0.690 nan 8.310 nan 0.000 0.488 31 F N 0.067 120.024 119.950 0.012 0.000 2.725 31 F HA 0.707 5.235 4.527 0.000 0.000 0.309 31 F C -1.311 174.490 175.800 0.001 0.000 1.132 31 F CA -1.161 56.844 58.000 0.009 0.000 0.957 31 F CB 1.120 40.126 39.000 0.010 0.000 1.286 31 F HN 0.013 nan 8.300 nan 0.000 0.440 32 K N 2.950 123.391 120.400 0.070 0.000 2.443 32 K HA 0.662 4.982 4.320 0.000 0.000 0.252 32 K C -1.773 174.939 176.600 0.186 0.000 0.933 32 K CA -0.883 55.380 56.287 -0.039 0.000 0.792 32 K CB 2.186 34.663 32.500 -0.038 0.000 1.185 32 K HN 1.016 nan 8.250 nan 0.000 0.425 33 R N 3.073 123.678 120.500 0.175 0.000 2.502 33 R HA 0.486 4.826 4.340 0.000 0.000 0.298 33 R C -0.613 175.758 176.300 0.118 0.000 1.018 33 R CA 0.322 56.542 56.100 0.199 0.000 0.899 33 R CB 1.405 31.895 30.300 0.317 0.000 1.181 33 R HN 0.934 nan 8.270 nan 0.000 0.444 34 G N 1.489 110.338 108.800 0.083 0.000 2.548 34 G HA2 -0.270 3.691 3.960 0.000 0.000 0.208 34 G HA3 -0.270 3.691 3.960 0.000 0.000 0.208 34 G C 0.078 175.007 174.900 0.049 0.000 1.308 34 G CA -0.045 45.093 45.100 0.063 0.000 0.924 34 G HN 0.802 nan 8.290 nan 0.000 0.540 35 S N -1.574 114.154 115.700 0.047 0.000 2.604 35 S HA 0.559 5.029 4.470 0.000 0.000 0.235 35 S C 2.232 176.860 174.600 0.046 0.000 1.043 35 S CA 1.225 59.448 58.200 0.037 0.000 0.997 35 S CB 0.685 63.904 63.200 0.032 0.000 0.956 35 S HN 2.169 nan 8.310 nan 0.000 0.535 36 A N 1.425 124.293 122.820 0.079 0.000 2.070 36 A HA 0.388 4.708 4.320 0.000 0.000 0.220 36 A C 0.706 178.348 177.584 0.096 0.000 1.159 36 A CA 0.710 52.827 52.037 0.132 0.000 0.656 36 A CB -0.406 18.732 19.000 0.231 0.000 0.800 36 A HN 0.569 nan 8.150 nan 0.000 0.453 37 L N -0.830 120.416 121.223 0.037 0.000 2.408 37 L HA 0.557 4.897 4.340 0.000 0.000 0.268 37 L C -0.640 176.185 176.870 -0.075 0.000 0.986 37 L CA -0.475 54.332 54.840 -0.055 0.000 0.820 37 L CB 2.271 44.279 42.059 -0.086 0.000 1.303 37 L HN 0.158 nan 8.230 nan 0.000 0.411 38 E N 1.005 121.146 120.200 -0.099 0.000 2.369 38 E HA 0.356 4.706 4.350 0.000 0.000 0.270 38 E C -1.420 175.121 176.600 -0.100 0.000 0.909 38 E CA -0.890 55.461 56.400 -0.082 0.000 0.775 38 E CB 2.712 32.380 29.700 -0.054 0.000 1.270 38 E HN 0.590 nan 8.360 nan 0.000 0.445 39 E N 1.960 122.114 120.200 -0.078 0.000 2.227 39 E HA 0.408 4.758 4.350 0.000 0.000 0.282 39 E C -0.711 175.871 176.600 -0.031 0.000 1.015 39 E CA -0.737 55.625 56.400 -0.062 0.000 0.823 39 E CB 1.730 31.404 29.700 -0.044 0.000 1.081 39 E HN 0.154 nan 8.360 nan 0.000 0.396 40 K N 3.125 123.514 120.400 -0.018 0.000 2.581 40 K HA 0.081 4.401 4.320 0.000 0.000 0.249 40 K C -0.962 175.642 176.600 0.006 0.000 0.966 40 K CA -0.489 55.791 56.287 -0.011 0.000 0.811 40 K CB 1.100 33.584 32.500 -0.027 0.000 1.223 40 K HN 0.699 nan 8.250 nan 0.000 0.438 41 E N 3.372 123.577 120.200 0.009 0.000 2.199 41 E HA -0.382 3.968 4.350 0.000 0.000 0.208 41 E C -0.374 176.246 176.600 0.033 0.000 1.310 41 E CA 0.895 57.300 56.400 0.007 0.000 0.709 41 E CB -1.267 28.421 29.700 -0.020 0.000 1.127 41 E HN 0.936 nan 8.360 nan 0.000 0.354 42 N N -0.701 118.053 118.700 0.090 0.000 2.782 42 N HA -0.211 4.529 4.740 0.000 0.000 0.251 42 N C -0.692 174.981 175.510 0.271 0.000 1.101 42 N CA 1.646 54.819 53.050 0.204 0.000 0.764 42 N CB -0.140 38.433 38.487 0.143 0.000 1.122 42 N HN 0.350 nan 8.380 nan 0.000 0.561 43 K N 0.098 120.586 120.400 0.147 0.000 2.466 43 K HA 0.581 4.901 4.320 0.000 0.000 0.260 43 K C -0.415 176.202 176.600 0.029 0.000 1.011 43 K CA -0.701 55.667 56.287 0.135 0.000 0.871 43 K CB 1.584 34.128 32.500 0.074 0.000 1.404 43 K HN 0.009 nan 8.250 nan 0.000 0.450 44 I N 2.558 123.116 120.570 -0.021 0.000 2.321 44 I HA 0.190 4.360 4.170 0.000 0.000 0.291 44 I C -0.807 175.221 176.117 -0.149 0.000 0.998 44 I CA -0.868 60.335 61.300 -0.161 0.000 1.227 44 I CB 1.013 38.804 38.000 -0.348 0.000 1.368 44 I HN 0.250 nan 8.210 nan 0.000 0.466 45 L N 8.561 129.701 121.223 -0.138 0.000 2.289 45 L HA 0.445 4.785 4.340 0.000 0.000 0.285 45 L C -0.402 176.369 176.870 -0.165 0.000 1.049 45 L CA -0.223 54.539 54.840 -0.129 0.000 0.804 45 L CB 1.501 43.508 42.059 -0.087 0.000 1.195 45 L HN 0.273 nan 8.230 nan 0.000 0.428 46 V N 6.447 126.245 119.914 -0.193 0.000 2.461 46 V HA 0.344 4.464 4.120 0.000 0.000 0.275 46 V C 0.699 176.730 176.094 -0.105 0.000 1.047 46 V CA -0.494 61.674 62.300 -0.220 0.000 0.955 46 V CB 0.935 32.564 31.823 -0.323 0.000 0.988 46 V HN 0.769 nan 8.190 nan 0.000 0.471 47 K N 2.679 123.054 120.400 -0.041 0.000 2.360 47 K HA 0.347 4.667 4.320 0.000 0.000 0.196 47 K C 0.180 176.800 176.600 0.034 0.000 1.049 47 K CA 0.201 56.484 56.287 -0.006 0.000 1.049 47 K CB 0.980 33.480 32.500 0.001 0.000 0.881 47 K HN 0.689 nan 8.250 nan 0.000 0.542 48 E N 1.148 121.404 120.200 0.092 0.000 2.263 48 E HA 0.114 4.464 4.350 0.000 0.000 0.268 48 E C -0.863 175.855 176.600 0.197 0.000 0.884 48 E CA -0.429 56.045 56.400 0.123 0.000 0.766 48 E CB 2.128 31.907 29.700 0.130 0.000 1.196 48 E HN 0.032 nan 8.360 nan 0.000 0.416 49 T N 0.220 114.847 114.554 0.121 0.000 2.899 49 T HA 0.700 5.050 4.350 0.000 0.000 0.295 49 T C 0.546 175.326 174.700 0.133 0.000 1.033 49 T CA 0.346 62.526 62.100 0.134 0.000 1.084 49 T CB 1.260 70.156 68.868 0.047 0.000 0.979 49 T HN 0.678 nan 8.240 nan 0.000 0.532 50 G N 0.967 109.849 108.800 0.137 0.000 2.344 50 G HA2 0.357 4.317 3.960 0.000 0.000 0.282 50 G HA3 0.357 4.317 3.960 0.000 0.000 0.282 50 G C -2.108 172.703 174.900 -0.148 0.000 1.281 50 G CA -1.068 44.005 45.100 -0.045 0.000 0.877 50 G HN 0.706 nan 8.290 nan 0.000 0.494 51 Y N -0.082 120.139 120.300 -0.133 0.000 2.328 51 Y HA 0.732 5.282 4.550 0.000 0.000 0.337 51 Y C -0.222 175.573 175.900 -0.174 0.000 1.008 51 Y CA -0.245 57.852 58.100 -0.006 0.000 1.129 51 Y CB 1.436 39.904 38.460 0.013 0.000 1.185 51 Y HN 0.362 nan 8.280 nan 0.000 0.476 52 F N 2.949 123.019 119.950 0.200 0.000 2.546 52 F HA 0.403 4.931 4.527 0.000 0.000 0.320 52 F C -0.740 175.213 175.800 0.256 0.000 1.076 52 F CA -1.431 56.682 58.000 0.187 0.000 0.928 52 F CB 1.274 40.325 39.000 0.085 0.000 1.189 52 F HN 0.280 nan 8.300 nan 0.000 0.465 53 F N 4.252 124.383 119.950 0.302 0.000 2.405 53 F HA 0.695 5.222 4.527 0.000 0.000 0.355 53 F C -0.858 175.095 175.800 0.255 0.000 1.121 53 F CA -0.996 57.146 58.000 0.238 0.000 1.112 53 F CB 0.277 39.393 39.000 0.193 0.000 1.126 53 F HN 0.250 nan 8.300 nan 0.000 0.481 54 I N 7.716 128.080 120.570 -0.343 0.000 2.474 54 I HA 0.407 4.577 4.170 0.000 0.000 0.294 54 I C -1.191 174.639 176.117 -0.477 0.000 1.005 54 I CA -1.040 60.078 61.300 -0.304 0.000 1.113 54 I CB 1.711 39.695 38.000 -0.026 0.000 1.289 54 I HN 0.627 nan 8.210 nan 0.000 0.436 55 Y N 2.891 122.985 120.300 -0.343 0.000 2.597 55 Y HA 0.951 5.501 4.550 0.000 0.000 0.340 55 Y C -0.519 175.363 175.900 -0.029 0.000 1.097 55 Y CA -1.246 56.664 58.100 -0.317 0.000 1.037 55 Y CB 1.786 40.108 38.460 -0.231 0.000 1.305 55 Y HN 0.642 nan 8.280 nan 0.000 0.463 56 G N 1.062 109.845 108.800 -0.029 0.000 2.667 56 G HA2 0.492 4.452 3.960 0.000 0.000 0.294 56 G HA3 0.492 4.452 3.960 0.000 0.000 0.294 56 G C -2.614 172.189 174.900 -0.162 0.000 1.467 56 G CA -0.963 44.150 45.100 0.022 0.000 0.852 56 G HN 0.884 nan 8.290 nan 0.000 0.521 57 Q N 0.081 119.618 119.800 -0.438 0.000 2.345 57 Q HA 0.722 5.062 4.340 0.000 0.000 0.275 57 Q C -1.863 173.802 176.000 -0.559 0.000 1.063 57 Q CA -0.745 54.779 55.803 -0.464 0.000 0.819 57 Q CB 3.011 31.368 28.738 -0.634 0.000 1.356 57 Q HN 0.550 nan 8.270 nan 0.000 0.418 58 V N 3.466 123.096 119.914 -0.473 0.000 2.760 58 V HA 0.415 4.535 4.120 0.000 0.000 0.309 58 V C -0.837 174.916 176.094 -0.568 0.000 1.077 58 V CA -0.828 61.105 62.300 -0.612 0.000 0.910 58 V CB 2.024 33.279 31.823 -0.947 0.000 1.008 58 V HN 0.809 nan 8.190 nan 0.000 0.424 59 L N 4.791 125.733 121.223 -0.469 0.000 2.255 59 L HA 0.549 4.889 4.340 0.000 0.000 0.289 59 L C -1.299 175.338 176.870 -0.388 0.000 1.046 59 L CA -0.385 54.281 54.840 -0.290 0.000 0.816 59 L CB 0.582 42.566 42.059 -0.126 0.000 1.197 59 L HN 0.646 nan 8.230 nan 0.000 0.427 60 Y N 2.278 122.564 120.300 -0.024 0.000 2.327 60 Y HA 0.200 4.750 4.550 0.000 0.000 0.336 60 Y C 1.244 177.130 175.900 -0.024 0.000 1.035 60 Y CA -0.431 57.649 58.100 -0.033 0.000 1.165 60 Y CB 1.523 39.963 38.460 -0.034 0.000 1.181 60 Y HN 0.564 nan 8.280 nan 0.000 0.494 61 T N -1.953 112.662 114.554 0.101 0.000 3.380 61 T HA 0.141 4.491 4.350 0.000 0.000 0.289 61 T C -0.713 174.019 174.700 0.053 0.000 1.012 61 T CA -0.599 61.535 62.100 0.057 0.000 0.944 61 T CB -0.206 68.674 68.868 0.020 0.000 1.172 61 T HN 0.467 nan 8.240 nan 0.000 0.502 62 D N 2.086 122.531 120.400 0.075 0.000 2.256 62 D HA 0.250 4.890 4.640 0.000 0.000 0.246 62 D C 0.661 176.973 176.300 0.019 0.000 1.042 62 D CA -0.728 53.295 54.000 0.039 0.000 0.841 62 D CB 1.943 42.766 40.800 0.040 0.000 1.223 62 D HN 0.420 nan 8.370 nan 0.000 0.470 63 K N 1.131 121.541 120.400 0.015 0.000 2.520 63 K HA 0.120 4.440 4.320 0.000 0.000 0.205 63 K C 0.097 176.714 176.600 0.027 0.000 1.035 63 K CA -0.243 56.056 56.287 0.019 0.000 1.188 63 K CB -0.318 32.198 32.500 0.026 0.000 0.894 63 K HN 0.088 nan 8.250 nan 0.000 0.497 64 T N 2.685 117.237 114.554 -0.002 0.000 3.953 64 T HA -0.063 4.287 4.350 0.000 0.000 0.236 64 T C 0.144 174.841 174.700 -0.004 0.000 0.861 64 T CA 0.218 62.332 62.100 0.023 0.000 0.909 64 T CB -1.307 67.533 68.868 -0.046 0.000 1.240 64 T HN 0.643 nan 8.240 nan 0.000 0.683 65 Y N -1.172 119.100 120.300 -0.047 0.000 3.301 65 Y HA -0.429 4.121 4.550 0.000 0.000 0.472 65 Y C 0.061 175.922 175.900 -0.065 0.000 0.996 65 Y CA 1.111 59.183 58.100 -0.047 0.000 2.852 65 Y CB -1.684 36.750 38.460 -0.042 0.000 0.797 65 Y HN 0.562 nan 8.280 nan 0.000 0.550 66 A N 1.282 123.550 122.820 -0.921 0.000 2.456 66 A HA 0.727 5.047 4.320 0.000 0.000 0.288 66 A C -0.637 176.568 177.584 -0.631 0.000 1.042 66 A CA -0.476 51.090 52.037 -0.786 0.000 0.738 66 A CB 1.036 19.410 19.000 -1.043 0.000 1.266 66 A HN 0.292 nan 8.150 nan 0.000 0.407 67 M N 1.039 120.314 119.600 -0.542 0.000 2.690 67 M HA 0.883 5.363 4.480 0.000 0.000 0.302 67 M C 0.352 176.180 176.300 -0.787 0.000 1.234 67 M CA -0.236 54.626 55.300 -0.730 0.000 0.853 67 M CB 1.870 33.874 32.600 -0.992 0.000 1.748 67 M HN 1.510 nan 8.290 nan 0.000 0.469 68 G N 0.376 108.684 108.800 -0.821 0.000 2.328 68 G HA2 0.504 4.464 3.960 0.000 0.000 0.295 68 G HA3 0.504 4.464 3.960 0.000 0.000 0.295 68 G C -1.843 173.062 174.900 0.007 0.000 1.413 68 G CA -0.752 44.134 45.100 -0.357 0.000 0.817 68 G HN 1.020 nan 8.290 nan 0.000 0.546 69 H N -1.501 117.584 119.070 0.025 0.000 2.941 69 H HA 0.818 5.374 4.556 0.000 0.000 0.344 69 H C -1.379 173.944 175.328 -0.007 0.000 1.235 69 H CA -1.123 54.936 56.048 0.020 0.000 1.149 69 H CB 1.595 31.392 29.762 0.058 0.000 1.885 69 H HN 0.571 nan 8.280 nan 0.000 0.558 70 L N 1.408 122.665 121.223 0.057 0.000 2.386 70 L HA 0.495 4.835 4.340 0.000 0.000 0.271 70 L C -0.306 176.583 176.870 0.032 0.000 0.993 70 L CA -0.861 53.983 54.840 0.006 0.000 0.819 70 L CB 2.418 44.491 42.059 0.023 0.000 1.294 70 L HN 0.427 nan 8.230 nan 0.000 0.414 71 I N 2.747 123.343 120.570 0.043 0.000 2.307 71 I HA 0.291 4.461 4.170 0.000 0.000 0.289 71 I C -0.254 175.882 176.117 0.031 0.000 1.021 71 I CA -0.161 61.182 61.300 0.072 0.000 1.224 71 I CB 1.326 39.463 38.000 0.228 0.000 1.376 71 I HN 0.642 nan 8.210 nan 0.000 0.470 72 Q N 6.090 125.909 119.800 0.031 0.000 2.297 72 Q HA 0.600 4.940 4.340 0.000 0.000 0.268 72 Q C -0.592 175.412 176.000 0.007 0.000 1.045 72 Q CA -1.011 54.792 55.803 -0.000 0.000 0.861 72 Q CB 3.004 31.744 28.738 0.003 0.000 1.344 72 Q HN 0.477 nan 8.270 nan 0.000 0.452 73 R N 1.174 121.655 120.500 -0.031 0.000 2.480 73 R HA 0.330 4.671 4.340 0.000 0.000 0.306 73 R C -1.220 175.055 176.300 -0.042 0.000 0.958 73 R CA -0.534 55.542 56.100 -0.041 0.000 0.861 73 R CB 1.071 31.332 30.300 -0.064 0.000 1.171 73 R HN 0.485 nan 8.270 nan 0.000 0.445 74 K N 4.215 124.589 120.400 -0.044 0.000 2.292 74 K HA 0.220 4.540 4.320 0.000 0.000 0.270 74 K C -0.595 175.970 176.600 -0.058 0.000 1.062 74 K CA -0.471 55.788 56.287 -0.046 0.000 0.916 74 K CB 1.576 34.049 32.500 -0.045 0.000 1.166 74 K HN 0.378 nan 8.250 nan 0.000 0.458 75 K N 1.663 122.034 120.400 -0.047 0.000 2.401 75 K HA 0.006 4.327 4.320 0.000 0.000 0.278 75 K C 1.194 177.757 176.600 -0.061 0.000 1.018 75 K CA -0.319 55.938 56.287 -0.049 0.000 0.981 75 K CB 0.906 33.401 32.500 -0.010 0.000 0.933 75 K HN 0.260 nan 8.250 nan 0.000 0.477 76 V N 1.572 121.417 119.914 -0.115 0.000 2.488 76 V HA -0.133 3.988 4.120 0.000 0.000 0.246 76 V C 0.658 176.760 176.094 0.013 0.000 1.046 76 V CA 1.011 63.237 62.300 -0.123 0.000 1.053 76 V CB -0.748 30.888 31.823 -0.311 0.000 0.679 76 V HN 0.682 nan 8.190 nan 0.000 0.458 77 H N -0.675 118.347 119.070 -0.080 0.000 2.466 77 H HA 0.692 5.248 4.556 0.000 0.000 0.338 77 H C -1.090 174.123 175.328 -0.192 0.000 1.091 77 H CA -0.807 55.138 56.048 -0.172 0.000 1.207 77 H CB 2.091 31.787 29.762 -0.109 0.000 1.466 77 H HN 0.080 nan 8.280 nan 0.000 0.493 78 V N 3.858 123.627 119.914 -0.242 0.000 2.735 78 V HA 0.371 4.491 4.120 0.000 0.000 0.310 78 V C -0.868 174.956 176.094 -0.450 0.000 1.061 78 V CA -0.883 61.310 62.300 -0.179 0.000 0.913 78 V CB 1.699 33.466 31.823 -0.092 0.000 1.005 78 V HN 0.539 nan 8.190 nan 0.000 0.428 79 F N 1.271 121.228 119.950 0.012 0.000 2.551 79 F HA 0.773 5.300 4.527 0.000 0.000 0.316 79 F C 1.132 176.931 175.800 -0.001 0.000 1.089 79 F CA 0.440 58.441 58.000 0.001 0.000 0.915 79 F CB 1.901 40.903 39.000 0.002 0.000 1.186 79 F HN 0.866 nan 8.300 nan 0.000 0.456 80 G N 2.298 111.195 108.800 0.162 0.000 2.685 80 G HA2 -0.391 3.569 3.960 0.000 0.000 0.329 80 G HA3 -0.391 3.569 3.960 0.000 0.000 0.329 80 G C 0.574 175.508 174.900 0.057 0.000 1.271 80 G CA 0.888 46.044 45.100 0.093 0.000 1.003 80 G HN 0.889 nan 8.290 nan 0.000 0.549 81 D N 1.699 122.130 120.400 0.053 0.000 2.395 81 D HA 0.194 4.835 4.640 0.000 0.000 0.226 81 D C 0.645 176.966 176.300 0.036 0.000 1.146 81 D CA 0.333 54.353 54.000 0.034 0.000 0.830 81 D CB -0.294 40.521 40.800 0.025 0.000 0.958 81 D HN 0.683 nan 8.370 nan 0.000 0.501 82 E N 0.056 120.289 120.200 0.056 0.000 2.418 82 E HA 0.118 4.468 4.350 0.000 0.000 0.261 82 E C -0.438 176.179 176.600 0.028 0.000 1.070 82 E CA -0.444 55.989 56.400 0.054 0.000 0.931 82 E CB 0.900 30.657 29.700 0.095 0.000 0.954 82 E HN 0.098 nan 8.360 nan 0.000 0.439 83 L N 2.042 123.276 121.223 0.019 0.000 2.292 83 L HA 0.027 4.367 4.340 0.000 0.000 0.284 83 L C 1.302 178.173 176.870 0.001 0.000 1.065 83 L CA 0.518 55.360 54.840 0.003 0.000 0.806 83 L CB 1.399 43.456 42.059 -0.002 0.000 1.175 83 L HN 0.561 nan 8.230 nan 0.000 0.431 84 S N 3.012 118.706 115.700 -0.010 0.000 2.561 84 S HA 0.092 4.563 4.470 0.000 0.000 0.225 84 S C 0.474 175.060 174.600 -0.024 0.000 0.977 84 S CA 0.045 58.235 58.200 -0.016 0.000 0.926 84 S CB 0.075 63.260 63.200 -0.025 0.000 0.769 84 S HN 0.380 nan 8.310 nan 0.000 0.533 85 L N 2.718 123.925 121.223 -0.026 0.000 2.319 85 L HA 0.618 4.958 4.340 0.000 0.000 0.281 85 L C -1.396 175.454 176.870 -0.034 0.000 1.005 85 L CA -0.538 54.282 54.840 -0.033 0.000 0.828 85 L CB 1.545 43.580 42.059 -0.040 0.000 1.227 85 L HN 0.048 nan 8.230 nan 0.000 0.415 86 V N 3.647 123.535 119.914 -0.043 0.000 2.448 86 V HA 0.354 4.474 4.120 0.000 0.000 0.295 86 V C 0.361 176.409 176.094 -0.077 0.000 1.025 86 V CA -0.611 61.656 62.300 -0.056 0.000 0.859 86 V CB 2.019 33.804 31.823 -0.062 0.000 0.988 86 V HN 0.824 nan 8.190 nan 0.000 0.431 87 T N 5.415 119.920 114.554 -0.082 0.000 2.738 87 T HA 0.335 4.685 4.350 0.000 0.000 0.298 87 T C 0.870 175.454 174.700 -0.194 0.000 0.962 87 T CA -0.466 61.574 62.100 -0.100 0.000 0.972 87 T CB 0.401 69.235 68.868 -0.056 0.000 0.928 87 T HN 0.302 nan 8.240 nan 0.000 0.474 88 L N 4.834 125.868 121.223 -0.315 0.000 2.007 88 L HA 0.386 4.726 4.340 0.000 0.000 0.205 88 L C 0.360 176.616 176.870 -1.023 0.000 1.073 88 L CA 1.509 55.904 54.840 -0.742 0.000 0.744 88 L CB -0.824 40.677 42.059 -0.930 0.000 0.898 88 L HN 0.706 nan 8.230 nan 0.000 0.435 89 F N -1.351 118.587 119.950 -0.021 0.000 2.578 89 F HA 0.602 5.130 4.527 0.000 0.000 0.311 89 F C 0.185 175.935 175.800 -0.083 0.000 1.094 89 F CA -1.065 56.909 58.000 -0.043 0.000 0.923 89 F CB 1.574 40.544 39.000 -0.050 0.000 1.230 89 F HN -0.116 nan 8.300 nan 0.000 0.450 90 R N 1.127 121.662 120.500 0.058 0.000 2.668 90 R HA 0.891 5.231 4.340 0.000 0.000 0.272 90 R C -1.777 174.457 176.300 -0.111 0.000 1.019 90 R CA -0.704 55.350 56.100 -0.076 0.000 0.894 90 R CB 1.686 31.947 30.300 -0.064 0.000 1.228 90 R HN 0.953 nan 8.270 nan 0.000 0.460 91 c N 1.080 119.540 118.600 -0.232 0.000 3.080 91 c HA 0.875 5.445 4.570 0.000 0.000 0.307 91 c C -0.547 173.445 174.090 -0.163 0.000 1.311 91 c CA -0.951 55.279 56.329 -0.165 0.000 1.533 91 c CB 0.748 43.177 42.510 -0.135 0.000 1.970 91 c HN 0.876 nan 8.230 nan 0.000 0.467 92 I N 1.272 121.775 120.570 -0.111 0.000 2.686 92 I HA 0.478 4.649 4.170 0.000 0.000 0.295 92 I C -1.100 174.955 176.117 -0.103 0.000 1.114 92 I CA -0.347 60.866 61.300 -0.145 0.000 1.038 92 I CB 2.060 39.979 38.000 -0.135 0.000 1.238 92 I HN 0.597 nan 8.210 nan 0.000 0.420 93 Q N 4.150 123.859 119.800 -0.151 0.000 2.304 93 Q HA 0.424 4.764 4.340 0.000 0.000 0.270 93 Q C -1.115 174.807 176.000 -0.128 0.000 1.035 93 Q CA -0.764 54.987 55.803 -0.086 0.000 0.781 93 Q CB 2.634 31.361 28.738 -0.018 0.000 1.261 93 Q HN 0.488 nan 8.270 nan 0.000 0.444 94 N N 2.374 121.030 118.700 -0.072 0.000 2.518 94 N HA 0.244 4.984 4.740 0.000 0.000 0.266 94 N C -0.215 175.270 175.510 -0.042 0.000 1.196 94 N CA 0.206 53.219 53.050 -0.061 0.000 0.947 94 N CB 0.665 39.152 38.487 0.000 0.000 1.098 94 N HN 0.392 nan 8.380 nan 0.000 0.450 95 M N 2.010 121.585 119.600 -0.042 0.000 2.472 95 M HA 0.509 4.989 4.480 0.000 0.000 0.331 95 M C -2.063 174.251 176.300 0.023 0.000 1.170 95 M CA -2.150 53.142 55.300 -0.012 0.000 1.009 95 M CB 0.673 33.252 32.600 -0.035 0.000 1.672 95 M HN 0.207 nan 8.290 nan 0.000 0.453 96 P HA 0.349 nan 4.420 nan 0.000 0.281 96 P C 0.238 177.556 177.300 0.030 0.000 1.281 96 P CA -0.321 62.796 63.100 0.029 0.000 0.811 96 P CB 1.080 32.796 31.700 0.026 0.000 1.154 97 E N -0.592 119.625 120.200 0.028 0.000 2.140 97 E HA -0.076 4.275 4.350 0.000 0.000 0.191 97 E C 1.331 177.943 176.600 0.021 0.000 0.973 97 E CA 1.322 57.737 56.400 0.025 0.000 0.829 97 E CB -0.607 29.106 29.700 0.021 0.000 0.781 97 E HN 0.590 nan 8.360 nan 0.000 0.466 98 T N -0.881 113.685 114.554 0.019 0.000 2.645 98 T HA -0.041 4.310 4.350 0.000 0.000 0.233 98 T C 0.958 175.668 174.700 0.018 0.000 1.158 98 T CA 0.557 62.667 62.100 0.017 0.000 1.610 98 T CB -0.482 68.396 68.868 0.016 0.000 1.059 98 T HN 0.074 nan 8.240 nan 0.000 0.395 99 L N 2.971 124.205 121.223 0.019 0.000 2.417 99 L HA 0.397 4.737 4.340 0.000 0.000 0.258 99 L C -2.559 174.326 176.870 0.025 0.000 1.088 99 L CA -2.192 52.660 54.840 0.020 0.000 0.975 99 L CB 0.706 42.776 42.059 0.019 0.000 1.341 99 L HN 0.241 nan 8.230 nan 0.000 0.431 100 P HA -0.032 nan 4.420 nan 0.000 0.256 100 P C -0.622 176.704 177.300 0.044 0.000 1.173 100 P CA 0.500 63.622 63.100 0.037 0.000 0.768 100 P CB 0.231 31.954 31.700 0.038 0.000 0.758 101 N N 3.040 121.770 118.700 0.051 0.000 2.946 101 N HA 0.123 4.863 4.740 0.000 0.000 0.213 101 N C -1.314 174.236 175.510 0.066 0.000 1.440 101 N CA -0.318 52.763 53.050 0.052 0.000 0.745 101 N CB 0.447 38.957 38.487 0.037 0.000 1.471 101 N HN 0.276 nan 8.380 nan 0.000 0.569 102 N N 0.983 119.743 118.700 0.100 0.000 2.399 102 N HA 0.256 4.997 4.740 0.000 0.000 0.284 102 N C -0.548 175.065 175.510 0.171 0.000 1.025 102 N CA -0.263 52.860 53.050 0.122 0.000 0.885 102 N CB 1.968 40.527 38.487 0.119 0.000 1.339 102 N HN 0.295 nan 8.380 nan 0.000 0.487 103 S N 0.282 116.056 115.700 0.122 0.000 2.525 103 S HA 0.554 5.024 4.470 0.000 0.000 0.290 103 S C -0.081 174.623 174.600 0.174 0.000 1.152 103 S CA -0.735 57.524 58.200 0.099 0.000 1.072 103 S CB 1.423 64.651 63.200 0.047 0.000 1.027 103 S HN 0.561 nan 8.310 nan 0.000 0.500 104 c N 4.556 123.301 118.600 0.241 0.000 2.369 104 c HA 0.717 5.287 4.570 0.000 0.000 0.322 104 c C -0.943 173.336 174.090 0.316 0.000 1.258 104 c CA -0.733 55.764 56.329 0.279 0.000 1.487 104 c CB -0.209 42.478 42.510 0.295 0.000 2.165 104 c HN 0.984 nan 8.230 nan 0.000 0.483 105 Y N 4.397 124.779 120.300 0.137 0.000 2.446 105 Y HA 0.699 5.249 4.550 0.000 0.000 0.338 105 Y C -0.048 175.921 175.900 0.115 0.000 1.055 105 Y CA 0.155 58.334 58.100 0.132 0.000 1.101 105 Y CB 1.548 40.084 38.460 0.125 0.000 1.221 105 Y HN 0.783 nan 8.280 nan 0.000 0.460 106 S N 3.641 119.089 115.700 -0.420 0.000 2.535 106 S HA 0.875 5.345 4.470 0.000 0.000 0.272 106 S C -1.762 172.531 174.600 -0.511 0.000 1.149 106 S CA -0.000 58.042 58.200 -0.262 0.000 0.888 106 S CB 0.880 64.006 63.200 -0.124 0.000 1.110 106 S HN 1.247 nan 8.310 nan 0.000 0.463 107 A N 2.139 124.710 122.820 -0.415 0.000 2.609 107 A HA 1.039 5.359 4.320 0.000 0.000 0.291 107 A C -0.044 176.995 177.584 -0.909 0.000 1.096 107 A CA -0.206 51.459 52.037 -0.620 0.000 0.684 107 A CB 1.157 19.920 19.000 -0.394 0.000 1.282 107 A HN 1.765 nan 8.150 nan 0.000 0.412 108 G N -0.851 107.207 108.800 -1.237 0.000 2.495 108 G HA2 0.555 4.515 3.960 0.000 0.000 0.294 108 G HA3 0.555 4.515 3.960 0.000 0.000 0.294 108 G C -1.684 173.080 174.900 -0.227 0.000 1.397 108 G CA -0.564 43.944 45.100 -0.987 0.000 0.790 108 G HN 0.780 nan 8.290 nan 0.000 0.486 109 I N 0.619 121.343 120.570 0.257 0.000 2.460 109 I HA 0.695 4.865 4.170 0.000 0.000 0.298 109 I C 0.390 176.792 176.117 0.474 0.000 0.989 109 I CA -0.727 60.810 61.300 0.395 0.000 1.173 109 I CB 1.902 40.118 38.000 0.361 0.000 1.338 109 I HN 0.784 nan 8.210 nan 0.000 0.456 110 A N 4.788 127.852 122.820 0.408 0.000 2.556 110 A HA 0.704 5.024 4.320 0.000 0.000 0.294 110 A C -1.170 176.536 177.584 0.202 0.000 1.091 110 A CA -0.764 51.441 52.037 0.281 0.000 0.704 110 A CB 1.842 20.956 19.000 0.188 0.000 1.300 110 A HN 0.615 nan 8.150 nan 0.000 0.406 111 K N 1.264 121.686 120.400 0.036 0.000 2.234 111 K HA 0.698 5.018 4.320 0.000 0.000 0.277 111 K C -1.295 175.259 176.600 -0.076 0.000 1.038 111 K CA 0.059 56.217 56.287 -0.215 0.000 0.888 111 K CB 0.177 32.465 32.500 -0.353 0.000 1.091 111 K HN 0.572 nan 8.250 nan 0.000 0.467 112 L N 2.711 123.931 121.223 -0.005 0.000 2.301 112 L HA 0.589 4.929 4.340 0.000 0.000 0.264 112 L C -0.162 176.697 176.870 -0.018 0.000 1.016 112 L CA -1.039 53.776 54.840 -0.042 0.000 0.821 112 L CB 2.166 44.116 42.059 -0.182 0.000 1.346 112 L HN 0.662 nan 8.230 nan 0.000 0.429 113 E N -0.134 120.022 120.200 -0.073 0.000 2.359 113 E HA 0.316 4.666 4.350 0.000 0.000 0.266 113 E C -1.310 175.229 176.600 -0.101 0.000 0.920 113 E CA -0.969 55.392 56.400 -0.066 0.000 0.788 113 E CB 2.159 31.799 29.700 -0.099 0.000 1.279 113 E HN 0.453 nan 8.360 nan 0.000 0.438 114 E N 0.149 120.305 120.200 -0.073 0.000 2.652 114 E HA -0.002 4.348 4.350 0.000 0.000 0.255 114 E C 0.676 177.195 176.600 -0.135 0.000 0.952 114 E CA 1.351 57.705 56.400 -0.077 0.000 0.947 114 E CB 0.229 29.902 29.700 -0.045 0.000 0.912 114 E HN 0.851 nan 8.360 nan 0.000 0.489 115 G N 3.690 112.420 108.800 -0.117 0.000 2.258 115 G HA2 -0.219 3.741 3.960 0.000 0.000 0.233 115 G HA3 -0.219 3.741 3.960 0.000 0.000 0.233 115 G C 0.057 174.878 174.900 -0.131 0.000 1.006 115 G CA -0.008 45.019 45.100 -0.122 0.000 0.620 115 G HN 0.571 nan 8.290 nan 0.000 0.511 116 D N 1.661 121.971 120.400 -0.150 0.000 2.382 116 D HA 0.507 5.147 4.640 0.000 0.000 0.240 116 D C 0.610 176.830 176.300 -0.135 0.000 1.146 116 D CA 0.562 54.478 54.000 -0.141 0.000 0.897 116 D CB 0.641 41.348 40.800 -0.154 0.000 1.197 116 D HN 0.586 nan 8.370 nan 0.000 0.432 117 E N 0.481 120.618 120.200 -0.105 0.000 2.293 117 E HA 0.477 4.827 4.350 0.000 0.000 0.270 117 E C -0.635 175.933 176.600 -0.053 0.000 0.879 117 E CA -0.705 55.644 56.400 -0.084 0.000 0.756 117 E CB 2.041 31.709 29.700 -0.054 0.000 1.208 117 E HN 0.198 nan 8.360 nan 0.000 0.428 118 L N 2.639 123.843 121.223 -0.031 0.000 2.325 118 L HA 0.468 4.808 4.340 0.000 0.000 0.278 118 L C -0.281 176.730 176.870 0.236 0.000 1.023 118 L CA -0.609 54.276 54.840 0.075 0.000 0.811 118 L CB 1.475 43.546 42.059 0.019 0.000 1.249 118 L HN 0.570 nan 8.230 nan 0.000 0.431 119 Q N 2.709 122.661 119.800 0.253 0.000 2.418 119 Q HA 0.518 4.858 4.340 0.000 0.000 0.282 119 Q C -1.925 174.027 176.000 -0.079 0.000 1.044 119 Q CA -0.945 54.971 55.803 0.188 0.000 0.813 119 Q CB 2.709 31.561 28.738 0.189 0.000 1.428 119 Q HN 0.395 nan 8.270 nan 0.000 0.402 120 L N 2.032 123.088 121.223 -0.277 0.000 2.280 120 L HA 0.853 5.193 4.340 0.000 0.000 0.287 120 L C -1.398 175.434 176.870 -0.065 0.000 1.023 120 L CA -0.039 54.595 54.840 -0.342 0.000 0.819 120 L CB 0.719 42.421 42.059 -0.595 0.000 1.212 120 L HN 0.934 nan 8.230 nan 0.000 0.420 121 A N 6.332 129.104 122.820 -0.080 0.000 2.365 121 A HA 0.798 5.118 4.320 0.000 0.000 0.318 121 A C -0.800 176.713 177.584 -0.118 0.000 1.091 121 A CA -0.574 51.306 52.037 -0.262 0.000 0.763 121 A CB 1.191 20.067 19.000 -0.208 0.000 1.248 121 A HN 0.655 nan 8.150 nan 0.000 0.442 122 I N 2.533 122.968 120.570 -0.226 0.000 2.354 122 I HA 0.300 4.470 4.170 0.000 0.000 0.286 122 I C -2.215 173.741 176.117 -0.268 0.000 1.007 122 I CA -2.022 59.205 61.300 -0.123 0.000 1.167 122 I CB 2.385 40.342 38.000 -0.073 0.000 1.320 122 I HN 0.360 nan 8.210 nan 0.000 0.458 123 P HA 0.141 nan 4.420 nan 0.000 0.238 123 P C -0.376 176.603 177.300 -0.535 0.000 1.714 123 P CA 0.143 62.777 63.100 -0.775 0.000 0.908 123 P CB -0.142 31.267 31.700 -0.485 0.000 1.893 124 R N 0.870 121.131 120.500 -0.399 0.000 2.621 124 R HA 0.296 4.637 4.340 0.000 0.000 0.284 124 R C -0.671 175.521 176.300 -0.181 0.000 0.998 124 R CA -0.746 55.205 56.100 -0.248 0.000 0.895 124 R CB 1.828 32.021 30.300 -0.179 0.000 1.195 124 R HN 0.075 nan 8.270 nan 0.000 0.450 125 E N 1.650 121.774 120.200 -0.126 0.000 2.180 125 E HA 0.063 4.413 4.350 0.000 0.000 0.283 125 E C -0.523 176.049 176.600 -0.047 0.000 1.061 125 E CA 0.116 56.476 56.400 -0.068 0.000 0.861 125 E CB 0.220 29.894 29.700 -0.043 0.000 1.056 125 E HN 0.537 nan 8.360 nan 0.000 0.407 126 N N 2.516 121.196 118.700 -0.033 0.000 2.727 126 N HA -0.242 4.498 4.740 0.000 0.000 0.251 126 N C -1.133 174.361 175.510 -0.027 0.000 1.040 126 N CA 0.458 53.495 53.050 -0.023 0.000 0.712 126 N CB -0.601 37.878 38.487 -0.012 0.000 0.912 126 N HN 0.565 nan 8.380 nan 0.000 0.545 127 A N 0.697 123.494 122.820 -0.038 0.000 2.584 127 A HA 0.018 4.338 4.320 0.000 0.000 0.239 127 A C 0.513 178.093 177.584 -0.007 0.000 1.043 127 A CA 0.493 52.518 52.037 -0.020 0.000 0.756 127 A CB 0.264 19.257 19.000 -0.012 0.000 0.963 127 A HN 0.329 nan 8.150 nan 0.000 0.511 128 Q N 1.375 121.184 119.800 0.014 0.000 2.389 128 Q HA 0.450 4.790 4.340 0.000 0.000 0.244 128 Q C -0.971 175.040 176.000 0.018 0.000 1.056 128 Q CA 0.221 56.030 55.803 0.010 0.000 0.908 128 Q CB 0.665 29.413 28.738 0.015 0.000 1.273 128 Q HN 0.578 nan 8.270 nan 0.000 0.471 129 I N 0.413 120.961 120.570 -0.037 0.000 2.785 129 I HA 0.255 4.425 4.170 0.000 0.000 0.302 129 I C 0.075 176.128 176.117 -0.108 0.000 1.069 129 I CA -0.475 60.762 61.300 -0.105 0.000 1.045 129 I CB 2.211 40.111 38.000 -0.166 0.000 1.236 129 I HN 0.324 nan 8.210 nan 0.000 0.429 130 S N 3.897 119.518 115.700 -0.131 0.000 2.554 130 S HA 0.481 4.951 4.470 0.000 0.000 0.278 130 S C -0.049 174.493 174.600 -0.098 0.000 1.242 130 S CA -0.254 57.893 58.200 -0.087 0.000 1.051 130 S CB 0.465 63.625 63.200 -0.066 0.000 0.986 130 S HN 0.430 nan 8.310 nan 0.000 0.502 131 L N 3.811 124.996 121.223 -0.063 0.000 3.017 131 L HA 0.460 4.800 4.340 0.000 0.000 0.255 131 L C -0.435 176.437 176.870 0.002 0.000 1.247 131 L CA 0.036 54.842 54.840 -0.057 0.000 1.038 131 L CB 0.151 42.169 42.059 -0.069 0.000 1.380 131 L HN 0.543 nan 8.230 nan 0.000 0.548 132 D N -0.426 119.988 120.400 0.023 0.000 2.308 132 D HA 0.236 4.876 4.640 0.000 0.000 0.251 132 D C 1.427 177.799 176.300 0.121 0.000 1.127 132 D CA 0.230 54.267 54.000 0.062 0.000 0.876 132 D CB 1.816 42.649 40.800 0.055 0.000 1.176 132 D HN 0.175 nan 8.370 nan 0.000 0.446 133 G N 1.790 110.674 108.800 0.140 0.000 2.527 133 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 133 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 133 G C 0.881 175.931 174.900 0.250 0.000 1.117 133 G CA 0.495 45.717 45.100 0.204 0.000 0.759 133 G HN 0.545 nan 8.290 nan 0.000 0.556 134 D N 0.106 120.630 120.400 0.207 0.000 2.360 134 D HA -0.033 4.607 4.640 0.000 0.000 0.210 134 D C 2.119 178.626 176.300 0.346 0.000 1.047 134 D CA 0.872 55.006 54.000 0.222 0.000 0.854 134 D CB -0.205 40.670 40.800 0.126 0.000 0.936 134 D HN 0.420 nan 8.370 nan 0.000 0.514 135 V N -2.631 117.457 119.914 0.291 0.000 3.455 135 V HA 0.289 4.409 4.120 0.000 0.000 0.250 135 V C 0.836 176.965 176.094 0.057 0.000 1.230 135 V CA 0.664 63.084 62.300 0.200 0.000 1.105 135 V CB 0.183 32.051 31.823 0.075 0.000 0.850 135 V HN 0.196 nan 8.190 nan 0.000 0.461 136 T N 2.091 116.709 114.554 0.106 0.000 2.892 136 T HA 0.717 5.067 4.350 0.000 0.000 0.311 136 T C -1.030 173.847 174.700 0.295 0.000 1.033 136 T CA -0.494 61.581 62.100 -0.042 0.000 0.991 136 T CB 0.678 69.478 68.868 -0.113 0.000 0.981 136 T HN 0.574 nan 8.240 nan 0.000 0.457 137 F N 2.930 123.065 119.950 0.307 0.000 2.664 137 F HA 0.944 5.471 4.527 0.000 0.000 0.317 137 F C -1.863 173.981 175.800 0.072 0.000 1.108 137 F CA -1.934 56.224 58.000 0.265 0.000 0.957 137 F CB 1.274 40.412 39.000 0.230 0.000 1.365 137 F HN 0.435 nan 8.300 nan 0.000 0.475 138 F N 0.428 120.201 119.950 -0.295 0.000 2.596 138 F HA 0.848 5.376 4.527 0.000 0.000 0.311 138 F C -0.700 174.719 175.800 -0.636 0.000 1.116 138 F CA -1.124 56.513 58.000 -0.604 0.000 0.957 138 F CB 1.949 40.231 39.000 -1.197 0.000 1.250 138 F HN 0.996 nan 8.300 nan 0.000 0.444 139 G N 2.165 110.223 108.800 -1.237 0.000 2.646 139 G HA2 0.807 4.767 3.960 0.000 0.000 0.291 139 G HA3 0.807 4.767 3.960 0.000 0.000 0.291 139 G C -2.459 171.709 174.900 -1.220 0.000 1.445 139 G CA -0.320 43.994 45.100 -1.311 0.000 0.814 139 G HN 1.180 nan 8.290 nan 0.000 0.495 140 A N -0.166 122.296 122.820 -0.597 0.000 2.449 140 A HA 0.861 5.181 4.320 0.000 0.000 0.302 140 A C -1.406 176.252 177.584 0.124 0.000 1.048 140 A CA -0.611 51.300 52.037 -0.210 0.000 0.708 140 A CB 1.900 20.731 19.000 -0.281 0.000 1.274 140 A HN 1.599 nan 8.150 nan 0.000 0.410 141 L N 1.444 122.876 121.223 0.349 0.000 2.410 141 L HA 0.630 4.970 4.340 0.000 0.000 0.270 141 L C -0.412 176.648 176.870 0.316 0.000 0.983 141 L CA -0.648 54.405 54.840 0.355 0.000 0.822 141 L CB 1.751 44.056 42.059 0.409 0.000 1.285 141 L HN 0.816 nan 8.230 nan 0.000 0.409 142 K N 4.982 125.472 120.400 0.150 0.000 2.276 142 K HA 0.474 4.794 4.320 0.000 0.000 0.283 142 K C -1.064 175.452 176.600 -0.140 0.000 1.044 142 K CA -0.462 55.680 56.287 -0.243 0.000 0.944 142 K CB 0.812 33.112 32.500 -0.333 0.000 1.012 142 K HN 0.641 nan 8.250 nan 0.000 0.472 143 L N 5.270 126.390 121.223 -0.173 0.000 2.375 143 L HA 0.293 4.633 4.340 0.000 0.000 0.271 143 L C 0.405 177.228 176.870 -0.079 0.000 1.107 143 L CA -0.823 53.979 54.840 -0.064 0.000 0.806 143 L CB 0.726 42.784 42.059 -0.001 0.000 1.146 143 L HN 0.598 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.193 121.223 -0.050 0.000 2.949 144 L HA 0.000 4.340 4.340 0.000 0.000 0.249 144 L CA 0.000 54.816 54.840 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502