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 1ogx_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL GGGKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.516 175.510 0.010 0.000 1.280 2 N CA 0.000 53.070 53.050 0.034 0.000 0.885 2 N CB 0.000 38.505 38.487 0.030 0.000 1.341 3 L N -1.209 120.012 121.223 -0.003 0.000 2.730 3 L HA 0.411 nan 4.340 nan 0.000 0.236 3 L C -2.077 174.773 176.870 -0.033 0.000 1.061 3 L CA 0.120 54.946 54.840 -0.024 0.000 0.898 3 L CB 0.381 42.411 42.059 -0.048 0.000 1.270 3 L HN 0.062 8.298 8.230 0.010 0.000 0.500 4 P HA 0.008 nan 4.420 nan 0.000 0.268 4 P C -1.390 175.869 177.300 -0.068 0.000 1.204 4 P CA -0.294 62.747 63.100 -0.097 0.000 0.768 4 P CB 0.550 32.122 31.700 -0.213 0.000 0.842 5 T N -0.585 113.937 114.554 -0.053 0.000 2.748 5 T HA 0.007 nan 4.350 nan 0.000 0.304 5 T C 1.302 175.993 174.700 -0.015 0.000 1.041 5 T CA -1.086 61.008 62.100 -0.009 0.000 1.033 5 T CB 1.825 70.687 68.868 -0.010 0.000 0.995 5 T HN -0.079 8.454 8.240 -0.062 -0.330 0.536 6 A N 0.564 123.416 122.820 0.054 0.000 1.908 6 A HA -0.364 nan 4.320 nan 0.000 0.218 6 A C 2.380 179.943 177.584 -0.036 0.000 1.181 6 A CA 3.558 55.597 52.037 0.003 0.000 0.627 6 A CB -0.589 18.415 19.000 0.007 0.000 0.818 6 A HN 0.736 8.973 8.150 0.144 0.000 0.445 7 Q N -2.705 117.083 119.800 -0.020 0.000 2.167 7 Q HA -0.299 nan 4.340 nan 0.000 0.202 7 Q C 2.770 178.728 176.000 -0.070 0.000 0.970 7 Q CA 3.398 59.179 55.803 -0.037 0.000 0.855 7 Q CB -0.385 28.340 28.738 -0.022 0.000 0.911 7 Q HN 0.444 8.719 8.270 0.008 0.000 0.438 8 E N 0.562 120.707 120.200 -0.093 0.000 2.072 8 E HA -0.273 nan 4.350 nan 0.000 0.191 8 E C 2.322 178.780 176.600 -0.236 0.000 0.985 8 E CA 3.077 59.391 56.400 -0.144 0.000 0.801 8 E CB -0.054 29.560 29.700 -0.143 0.000 0.750 8 E HN -0.588 7.598 8.360 -0.076 0.128 0.452 9 V N 0.406 120.162 119.914 -0.263 0.000 2.332 9 V HA -0.454 nan 4.120 nan 0.000 0.248 9 V C 2.164 178.138 176.094 -0.201 0.000 1.055 9 V CA 4.538 66.624 62.300 -0.357 0.000 1.038 9 V CB -1.095 30.604 31.823 -0.207 0.000 0.651 9 V HN 0.331 8.405 8.190 -0.193 0.000 0.450 10 Q N -1.451 118.281 119.800 -0.113 0.000 2.096 10 Q HA -0.389 nan 4.340 nan 0.000 0.204 10 Q C 2.670 178.635 176.000 -0.058 0.000 0.982 10 Q CA 3.398 59.165 55.803 -0.059 0.000 0.850 10 Q CB -0.360 28.353 28.738 -0.041 0.000 0.901 10 Q HN -0.171 8.036 8.270 -0.106 0.000 0.422 11 G N -0.460 108.291 108.800 -0.081 0.000 2.404 11 G HA2 -0.280 nan 3.960 nan 0.000 0.215 11 G HA3 -0.280 nan 3.960 nan 0.000 0.215 11 G C 1.141 176.004 174.900 -0.062 0.000 1.174 11 G CA 1.716 46.777 45.100 -0.064 0.000 0.780 11 G HN -0.569 7.585 8.290 -0.098 0.077 0.537 12 L N 1.831 122.980 121.223 -0.123 0.000 2.012 12 L HA -0.453 nan 4.340 nan 0.000 0.210 12 L C 2.250 179.144 176.870 0.040 0.000 1.073 12 L CA 3.164 57.950 54.840 -0.091 0.000 0.748 12 L CB -0.149 41.708 42.059 -0.337 0.000 0.891 12 L HN 0.120 8.235 8.230 -0.192 0.000 0.431 13 M N -2.430 117.192 119.600 0.037 0.000 2.175 13 M HA -0.388 nan 4.480 nan 0.000 0.264 13 M C 2.046 178.394 176.300 0.080 0.000 1.063 13 M CA 3.830 59.184 55.300 0.091 0.000 1.119 13 M CB -0.133 32.513 32.600 0.077 0.000 1.377 13 M HN -0.054 8.209 8.290 -0.045 0.000 0.415 14 A N -1.311 121.532 122.820 0.038 0.000 1.969 14 A HA -0.251 nan 4.320 nan 0.000 0.218 14 A C 1.689 179.290 177.584 0.027 0.000 1.169 14 A CA 2.894 54.947 52.037 0.028 0.000 0.635 14 A CB -0.873 18.134 19.000 0.010 0.000 0.810 14 A HN -0.122 8.037 8.150 0.014 0.000 0.445 15 R N -0.684 119.835 120.500 0.032 0.000 2.075 15 R HA -0.346 nan 4.340 nan 0.000 0.232 15 R C 1.593 177.907 176.300 0.023 0.000 1.126 15 R CA 3.127 59.238 56.100 0.018 0.000 0.963 15 R CB -0.037 30.271 30.300 0.014 0.000 0.858 15 R HN -0.311 7.888 8.270 0.029 0.088 0.435 16 Y N 0.893 121.154 120.300 -0.065 0.000 2.114 16 Y HA -0.411 nan 4.550 nan 0.000 0.282 16 Y C 1.957 177.786 175.900 -0.118 0.000 1.165 16 Y CA 3.427 61.471 58.100 -0.094 0.000 1.148 16 Y CB -0.054 38.349 38.460 -0.096 0.000 0.972 16 Y HN -0.311 8.082 8.280 0.189 0.000 0.504 17 I N -2.971 117.578 120.570 -0.035 0.000 2.286 17 I HA -0.510 nan 4.170 nan 0.000 0.248 17 I C 2.306 178.326 176.117 -0.161 0.000 1.115 17 I CA 2.082 63.282 61.300 -0.167 0.000 1.392 17 I CB -1.418 36.520 38.000 -0.104 0.000 1.065 17 I HN -0.566 7.711 8.210 0.112 0.000 0.418 18 E N 0.218 120.356 120.200 -0.104 0.000 2.077 18 E HA -0.323 nan 4.350 nan 0.000 0.193 18 E C 2.881 179.412 176.600 -0.114 0.000 0.989 18 E CA 3.332 59.683 56.400 -0.082 0.000 0.800 18 E CB -0.248 29.422 29.700 -0.050 0.000 0.746 18 E HN -0.673 7.544 8.360 -0.069 0.100 0.452 19 L N -1.191 119.933 121.223 -0.165 0.000 2.056 19 L HA -0.304 nan 4.340 nan 0.000 0.207 19 L C 2.275 179.017 176.870 -0.212 0.000 1.078 19 L CA 3.115 57.847 54.840 -0.180 0.000 0.749 19 L CB -0.358 41.577 42.059 -0.207 0.000 0.901 19 L HN -0.048 8.078 8.230 -0.173 0.000 0.433 20 V N -0.703 119.021 119.914 -0.316 0.000 2.343 20 V HA -0.498 nan 4.120 nan 0.000 0.247 20 V C 1.320 177.347 176.094 -0.110 0.000 1.051 20 V CA 3.545 65.702 62.300 -0.239 0.000 1.036 20 V CB -0.789 30.846 31.823 -0.312 0.000 0.654 20 V HN -0.011 7.924 8.190 -0.426 0.000 0.451 21 D N -1.760 118.579 120.400 -0.102 0.000 2.092 21 D HA -0.183 nan 4.640 nan 0.000 0.193 21 D C 1.892 178.168 176.300 -0.041 0.000 0.994 21 D CA 3.030 57.001 54.000 -0.049 0.000 0.828 21 D CB 0.663 41.439 40.800 -0.039 0.000 0.963 21 D HN -0.312 7.976 8.370 -0.137 0.000 0.450 22 V N -8.585 111.298 119.914 -0.052 0.000 2.871 22 V HA 0.134 nan 4.120 nan 0.000 0.256 22 V C 1.567 177.639 176.094 -0.037 0.000 1.082 22 V CA 0.911 63.187 62.300 -0.039 0.000 1.105 22 V CB -0.231 31.568 31.823 -0.040 0.000 0.713 22 V HN -0.484 7.665 8.190 -0.069 0.000 0.473 23 G N 0.649 109.419 108.800 -0.049 0.000 2.132 23 G HA2 -0.369 nan 3.960 nan 0.000 0.228 23 G HA3 -0.369 nan 3.960 nan 0.000 0.228 23 G C -0.890 173.987 174.900 -0.038 0.000 1.000 23 G CA 0.062 45.141 45.100 -0.034 0.000 0.693 23 G HN 0.026 8.130 8.290 -0.068 0.145 0.515 24 D N 1.092 121.456 120.400 -0.060 0.000 2.545 24 D HA 0.112 nan 4.640 nan 0.000 0.227 24 D C 0.613 176.873 176.300 -0.067 0.000 1.150 24 D CA -1.524 52.444 54.000 -0.054 0.000 1.046 24 D CB -1.108 39.657 40.800 -0.058 0.000 1.098 24 D HN -0.332 7.992 8.370 -0.077 0.000 0.502 25 I N 3.144 123.692 120.570 -0.037 0.000 2.335 25 I HA -0.600 nan 4.170 nan 0.000 0.251 25 I C 1.320 177.423 176.117 -0.023 0.000 1.129 25 I CA 3.367 64.653 61.300 -0.024 0.000 1.402 25 I CB 0.000 38.022 38.000 0.037 0.000 1.069 25 I HN 0.060 8.218 8.210 -0.020 0.041 0.424 26 E N -0.837 119.356 120.200 -0.012 0.000 2.031 26 E HA -0.375 nan 4.350 nan 0.000 0.193 26 E C 2.178 178.773 176.600 -0.008 0.000 0.994 26 E CA 3.064 59.464 56.400 -0.001 0.000 0.800 26 E CB -0.421 29.279 29.700 -0.000 0.000 0.752 26 E HN -0.214 8.183 8.360 -0.013 -0.045 0.447 27 A N -0.911 121.894 122.820 -0.025 0.000 1.972 27 A HA -0.223 nan 4.320 nan 0.000 0.219 27 A C 2.292 179.856 177.584 -0.033 0.000 1.169 27 A CA 2.685 54.707 52.037 -0.025 0.000 0.635 27 A CB -0.543 18.436 19.000 -0.036 0.000 0.810 27 A HN -0.505 7.923 8.150 -0.031 -0.297 0.446 28 I N -2.007 118.512 120.570 -0.084 0.000 2.179 28 I HA -0.533 nan 4.170 nan 0.000 0.242 28 I C 2.271 178.417 176.117 0.048 0.000 1.088 28 I CA 4.079 65.306 61.300 -0.122 0.000 1.357 28 I CB -0.027 37.730 38.000 -0.404 0.000 1.051 28 I HN -0.457 7.677 8.210 -0.101 0.015 0.409 29 V N -0.332 119.613 119.914 0.050 0.000 2.469 29 V HA -0.413 nan 4.120 nan 0.000 0.251 29 V C 2.633 178.830 176.094 0.172 0.000 1.064 29 V CA 3.607 66.000 62.300 0.154 0.000 1.066 29 V CB -1.154 30.720 31.823 0.086 0.000 0.667 29 V HN -0.446 7.736 8.190 -0.013 0.000 0.461 30 Q N -1.236 118.621 119.800 0.095 0.000 2.436 30 Q HA -0.185 nan 4.340 nan 0.000 0.209 30 Q C 1.036 177.081 176.000 0.075 0.000 0.965 30 Q CA 1.476 57.324 55.803 0.075 0.000 0.910 30 Q CB -0.601 28.162 28.738 0.041 0.000 0.980 30 Q HN -0.551 7.739 8.270 0.061 0.016 0.491 31 M N -3.211 116.430 119.600 0.069 0.000 2.349 31 M HA -0.256 nan 4.480 nan 0.000 0.266 31 M C 0.190 176.446 176.300 -0.073 0.000 1.076 31 M CA 2.518 57.816 55.300 -0.004 0.000 1.126 31 M CB 0.893 33.463 32.600 -0.049 0.000 1.392 31 M HN -0.437 7.727 8.290 0.090 0.180 0.440 32 Y N -2.074 118.237 120.300 0.018 0.000 2.301 32 Y HA -0.054 nan 4.550 nan 0.000 0.325 32 Y C -1.032 174.864 175.900 -0.006 0.000 1.203 32 Y CA -0.577 57.517 58.100 -0.010 0.000 1.255 32 Y CB 0.676 39.133 38.460 -0.005 0.000 1.232 32 Y HN -0.721 7.566 8.280 0.273 0.156 0.501 33 A N 2.048 124.958 122.820 0.150 0.000 2.425 33 A HA -0.104 nan 4.320 nan 0.000 0.242 33 A C 0.675 178.300 177.584 0.068 0.000 1.077 33 A CA -0.349 51.742 52.037 0.090 0.000 0.781 33 A CB 0.589 19.629 19.000 0.067 0.000 1.020 33 A HN 0.117 8.354 8.150 0.145 0.000 0.494 34 D N -1.260 119.163 120.400 0.039 0.000 2.218 34 D HA -0.372 nan 4.640 nan 0.000 0.204 34 D C -0.016 176.263 176.300 -0.034 0.000 0.976 34 D CA 2.881 56.890 54.000 0.016 0.000 0.853 34 D CB -0.184 40.629 40.800 0.023 0.000 0.939 34 D HN 0.544 8.940 8.370 0.042 0.000 0.481 35 D N -4.027 116.336 120.400 -0.061 0.000 2.670 35 D HA 0.034 nan 4.640 nan 0.000 0.255 35 D C -0.570 175.462 176.300 -0.447 0.000 1.286 35 D CA -1.929 51.949 54.000 -0.203 0.000 0.830 35 D CB -0.871 39.974 40.800 0.075 0.000 1.065 35 D HN -0.332 7.993 8.370 -0.016 0.035 0.486 36 A N -0.326 122.336 122.820 -0.264 0.000 2.386 36 A HA 0.081 nan 4.320 nan 0.000 0.246 36 A C -0.721 176.695 177.584 -0.281 0.000 1.089 36 A CA 0.668 52.615 52.037 -0.151 0.000 0.790 36 A CB 1.380 20.438 19.000 0.096 0.000 1.042 36 A HN -0.446 7.462 8.150 -0.159 0.147 0.497 37 T N -4.402 110.090 114.554 -0.103 0.000 2.863 37 T HA 0.743 nan 4.350 nan 0.000 0.285 37 T C -1.574 173.101 174.700 -0.041 0.000 1.009 37 T CA -1.997 60.065 62.100 -0.064 0.000 0.989 37 T CB 2.236 71.134 68.868 0.050 0.000 1.004 37 T HN -0.205 8.020 8.240 -0.026 0.000 0.455 38 V N 2.758 122.618 119.914 -0.090 0.000 2.588 38 V HA 0.604 nan 4.120 nan 0.000 0.304 38 V C -2.017 173.999 176.094 -0.129 0.000 1.042 38 V CA -0.671 61.561 62.300 -0.115 0.000 0.877 38 V CB 3.366 35.038 31.823 -0.251 0.000 0.996 38 V HN 0.727 8.856 8.190 -0.101 0.000 0.425 39 E N 8.123 128.266 120.200 -0.095 0.000 2.207 39 E HA 0.402 nan 4.350 nan 0.000 0.250 39 E C -2.545 173.985 176.600 -0.117 0.000 0.890 39 E CA -1.512 54.820 56.400 -0.114 0.000 0.749 39 E CB 1.795 31.458 29.700 -0.063 0.000 1.193 39 E HN 0.274 8.604 8.360 -0.050 0.000 0.423 40 N N 4.336 122.932 118.700 -0.173 0.000 2.571 40 N HA 0.238 nan 4.740 nan 0.000 0.286 40 N C -2.731 172.773 175.510 -0.010 0.000 1.138 40 N CA -2.451 50.551 53.050 -0.079 0.000 0.859 40 N CB 1.433 39.782 38.487 -0.230 0.000 1.414 40 N HN 0.226 8.483 8.380 -0.205 0.000 0.529 41 P HA 0.345 nan 4.420 nan 0.000 0.276 41 P C -1.443 175.649 177.300 -0.347 0.000 1.244 41 P CA -0.559 62.273 63.100 -0.447 0.000 0.801 41 P CB 1.010 32.017 31.700 -1.154 0.000 1.006 42 F N 2.592 122.256 119.950 -0.476 0.000 2.578 42 F HA -0.378 nan 4.527 nan 0.000 0.376 42 F C 0.195 175.794 175.800 -0.336 0.000 1.085 42 F CA 1.924 59.654 58.000 -0.449 0.000 1.260 42 F CB 0.471 39.002 39.000 -0.782 0.000 1.095 42 F HN 0.210 8.339 8.300 -0.285 0.000 0.573 43 G N 6.941 115.127 108.800 -1.024 0.000 2.278 43 G HA2 -0.300 nan 3.960 nan 0.000 0.210 43 G HA3 -0.300 nan 3.960 nan 0.000 0.210 43 G C -0.652 173.993 174.900 -0.424 0.000 1.000 43 G CA -0.295 44.419 45.100 -0.643 0.000 0.635 43 G HN 0.502 7.948 8.290 -1.406 0.000 0.495 44 Q N 2.112 121.686 119.800 -0.377 0.000 2.221 44 Q HA 0.352 nan 4.340 nan 0.000 0.242 44 Q C -1.861 174.002 176.000 -0.228 0.000 0.940 44 Q CA -2.687 52.966 55.803 -0.251 0.000 0.896 44 Q CB 0.198 28.814 28.738 -0.203 0.000 1.226 44 Q HN -0.436 7.500 8.270 -0.419 0.082 0.463 45 P HA 0.191 nan 4.420 nan 0.000 0.268 45 P C -1.995 175.240 177.300 -0.109 0.000 1.205 45 P CA -1.189 61.836 63.100 -0.127 0.000 0.771 45 P CB -0.760 30.887 31.700 -0.089 0.000 0.858 46 P HA 0.036 nan 4.420 nan 0.000 0.265 46 P C -0.887 176.394 177.300 -0.032 0.000 1.193 46 P CA 0.075 63.139 63.100 -0.061 0.000 0.765 46 P CB 0.343 32.028 31.700 -0.025 0.000 0.823 47 I N 0.683 121.224 120.570 -0.047 0.000 2.336 47 I HA 0.373 nan 4.170 nan 0.000 0.292 47 I C -1.839 174.283 176.117 0.007 0.000 0.991 47 I CA -1.446 59.839 61.300 -0.024 0.000 1.227 47 I CB 2.067 40.029 38.000 -0.063 0.000 1.366 47 I HN 0.532 8.691 8.210 -0.085 0.000 0.466 48 H N 7.803 126.841 119.070 -0.052 0.000 2.495 48 H HA 0.497 nan 4.556 nan 0.000 0.348 48 H C -0.274 175.036 175.328 -0.030 0.000 1.113 48 H CA -1.023 55.001 56.048 -0.040 0.000 1.195 48 H CB 2.506 32.253 29.762 -0.026 0.000 1.521 48 H HN -0.187 8.313 8.280 0.126 -0.145 0.509 49 G N 6.497 115.062 108.800 -0.391 0.000 2.721 49 G HA2 -0.374 nan 3.960 nan 0.000 0.686 49 G HA3 -0.374 nan 3.960 nan 0.000 0.686 49 G C -0.272 174.571 174.900 -0.096 0.000 1.236 49 G CA -0.348 44.646 45.100 -0.177 0.000 0.786 49 G HN 0.820 8.732 8.290 -0.630 0.000 0.616 50 R N 3.631 124.097 120.500 -0.057 0.000 2.117 50 R HA -0.492 nan 4.340 nan 0.000 0.243 50 R C 1.821 178.124 176.300 0.005 0.000 1.143 50 R CA 4.145 60.231 56.100 -0.023 0.000 0.968 50 R CB -0.140 30.169 30.300 0.016 0.000 0.863 50 R HN 0.107 8.348 8.270 -0.048 0.000 0.444 51 E N -0.487 119.723 120.200 0.017 0.000 2.017 51 E HA -0.365 nan 4.350 nan 0.000 0.193 51 E C 2.429 179.049 176.600 0.034 0.000 0.997 51 E CA 3.295 59.713 56.400 0.030 0.000 0.804 51 E CB -0.797 28.922 29.700 0.032 0.000 0.757 51 E HN 0.271 8.625 8.360 0.017 0.017 0.448 52 Q N -1.017 118.799 119.800 0.027 0.000 2.084 52 Q HA -0.269 nan 4.340 nan 0.000 0.202 52 Q C 2.917 178.940 176.000 0.038 0.000 0.978 52 Q CA 2.799 58.621 55.803 0.032 0.000 0.844 52 Q CB -0.115 28.640 28.738 0.028 0.000 0.898 52 Q HN -0.405 7.881 8.270 0.025 0.000 0.426 53 I N -0.591 119.974 120.570 -0.008 0.000 2.286 53 I HA -0.522 nan 4.170 nan 0.000 0.248 53 I C 1.408 177.633 176.117 0.180 0.000 1.115 53 I CA 3.637 64.931 61.300 -0.011 0.000 1.392 53 I CB -0.252 37.610 38.000 -0.230 0.000 1.065 53 I HN -0.022 8.164 8.210 -0.040 0.000 0.418 54 A N -1.300 121.602 122.820 0.137 0.000 1.933 54 A HA -0.326 nan 4.320 nan 0.000 0.218 54 A C 1.720 179.402 177.584 0.164 0.000 1.175 54 A CA 3.060 55.205 52.037 0.179 0.000 0.628 54 A CB -1.097 17.963 19.000 0.099 0.000 0.814 54 A HN 0.243 8.321 8.150 0.070 0.114 0.444 55 A N -0.894 121.993 122.820 0.112 0.000 1.902 55 A HA -0.271 nan 4.320 nan 0.000 0.217 55 A C 1.435 179.050 177.584 0.052 0.000 1.181 55 A CA 2.826 54.906 52.037 0.071 0.000 0.623 55 A CB -0.877 18.156 19.000 0.055 0.000 0.818 55 A HN -0.435 7.663 8.150 0.096 0.110 0.443 56 F N 0.110 120.024 119.950 -0.060 0.000 2.043 56 F HA -0.507 nan 4.527 nan 0.000 0.297 56 F C 1.399 177.081 175.800 -0.198 0.000 1.121 56 F CA 4.212 62.109 58.000 -0.171 0.000 1.199 56 F CB 0.131 38.941 39.000 -0.317 0.000 0.968 56 F HN -0.498 7.922 8.300 0.199 0.000 0.478 57 Y N -3.230 117.116 120.300 0.076 0.000 2.293 57 Y HA -0.441 nan 4.550 nan 0.000 0.291 57 Y C 2.343 178.192 175.900 -0.085 0.000 1.137 57 Y CA 3.778 61.870 58.100 -0.013 0.000 1.202 57 Y CB -0.495 38.039 38.460 0.124 0.000 0.990 57 Y HN -0.563 7.874 8.280 0.262 0.000 0.537 58 R N -0.128 120.417 120.500 0.076 0.000 2.080 58 R HA -0.283 nan 4.340 nan 0.000 0.236 58 R C 1.959 178.232 176.300 -0.044 0.000 1.137 58 R CA 2.664 58.779 56.100 0.026 0.000 0.943 58 R CB -0.545 29.774 30.300 0.032 0.000 0.846 58 R HN -0.049 8.192 8.270 0.116 0.099 0.431 59 Q N -3.908 115.829 119.800 -0.106 0.000 2.123 59 Q HA -0.152 nan 4.340 nan 0.000 0.199 59 Q C 2.205 178.087 176.000 -0.196 0.000 0.966 59 Q CA 2.128 57.851 55.803 -0.134 0.000 0.845 59 Q CB 0.534 29.190 28.738 -0.137 0.000 0.907 59 Q HN -0.160 8.043 8.270 -0.112 0.000 0.439 60 G N -2.047 106.543 108.800 -0.350 0.000 2.404 60 G HA2 -0.097 nan 3.960 nan 0.000 0.215 60 G HA3 -0.097 nan 3.960 nan 0.000 0.215 60 G C 0.677 175.470 174.900 -0.179 0.000 1.174 60 G CA 1.027 45.901 45.100 -0.376 0.000 0.780 60 G HN -0.201 7.816 8.290 -0.455 0.000 0.537 61 L N -0.852 120.308 121.223 -0.106 0.000 2.592 61 L HA 0.070 nan 4.340 nan 0.000 0.227 61 L C 0.813 177.667 176.870 -0.027 0.000 1.127 61 L CA -0.537 54.285 54.840 -0.030 0.000 0.884 61 L CB -0.181 41.897 42.059 0.032 0.000 1.065 61 L HN -0.392 7.663 8.230 -0.111 0.108 0.457 62 G N -0.593 108.180 108.800 -0.044 0.000 3.676 62 G HA2 -0.428 nan 3.960 nan 0.000 0.271 62 G HA3 -0.428 nan 3.960 nan 0.000 0.271 62 G C 1.522 176.413 174.900 -0.015 0.000 0.946 62 G CA 1.888 46.970 45.100 -0.030 0.000 0.788 62 G HN -0.336 7.699 8.290 -0.075 0.210 1.315 63 G N 0.495 109.287 108.800 -0.014 0.000 2.484 63 G HA2 -0.245 nan 3.960 nan 0.000 0.215 63 G HA3 -0.245 nan 3.960 nan 0.000 0.215 63 G C 0.042 174.938 174.900 -0.006 0.000 1.219 63 G CA 0.763 45.858 45.100 -0.007 0.000 0.791 63 G HN 0.444 8.724 8.290 -0.017 0.000 0.550 64 G N -2.993 105.803 108.800 -0.007 0.000 2.665 64 G HA2 -0.166 nan 3.960 nan 0.000 0.220 64 G HA3 -0.166 nan 3.960 nan 0.000 0.220 64 G C -0.241 174.657 174.900 -0.004 0.000 1.002 64 G CA -0.197 44.900 45.100 -0.006 0.000 0.893 64 G HN -0.130 8.155 8.290 -0.008 0.000 0.586 65 K N 0.701 121.100 120.400 -0.003 0.000 3.109 65 K HA 0.323 nan 4.320 nan 0.000 0.214 65 K C -1.557 175.043 176.600 0.001 0.000 1.196 65 K CA -0.367 55.921 56.287 0.001 0.000 1.115 65 K CB 0.047 32.550 32.500 0.005 0.000 1.103 65 K HN -0.028 8.219 8.250 -0.005 0.000 0.467 66 V N -0.820 119.093 119.914 -0.002 0.000 2.483 66 V HA 0.324 nan 4.120 nan 0.000 0.297 66 V C -0.930 175.168 176.094 0.006 0.000 1.027 66 V CA -0.770 61.530 62.300 -0.001 0.000 0.855 66 V CB 1.974 33.793 31.823 -0.007 0.000 0.995 66 V HN -0.306 7.820 8.190 -0.003 0.062 0.424 67 R N 4.892 125.400 120.500 0.013 0.000 2.732 67 R HA 0.740 nan 4.340 nan 0.000 0.278 67 R C -2.160 174.166 176.300 0.043 0.000 0.976 67 R CA -3.194 52.918 56.100 0.020 0.000 0.963 67 R CB 3.342 33.653 30.300 0.019 0.000 1.150 67 R HN 0.820 9.097 8.270 0.013 0.000 0.478 68 A N 0.321 123.170 122.820 0.049 0.000 2.486 68 A HA 0.712 nan 4.320 nan 0.000 0.300 68 A C -1.818 175.816 177.584 0.084 0.000 1.048 68 A CA -0.657 51.442 52.037 0.103 0.000 0.696 68 A CB 2.686 21.742 19.000 0.093 0.000 1.278 68 A HN -0.001 8.463 8.150 0.026 -0.298 0.405 69 C N -0.499 118.887 119.300 0.143 0.000 2.880 69 C HA 0.401 nan 4.460 nan 0.000 0.320 69 C C -1.769 173.325 174.990 0.174 0.000 1.176 69 C CA -2.438 56.646 59.018 0.110 0.000 1.390 69 C CB 2.426 30.211 27.740 0.075 0.000 1.846 69 C HN 0.699 9.062 8.230 0.222 0.000 0.478 70 L N 0.847 122.148 121.223 0.130 0.000 2.456 70 L HA -0.004 nan 4.340 nan 0.000 0.272 70 L C 0.944 177.890 176.870 0.126 0.000 1.189 70 L CA 1.435 56.369 54.840 0.157 0.000 0.846 70 L CB 1.021 43.138 42.059 0.096 0.000 1.111 70 L HN 0.219 8.497 8.230 0.081 0.000 0.475 71 T N -1.780 112.853 114.554 0.132 0.000 3.228 71 T HA 0.342 nan 4.350 nan 0.000 0.278 71 T C 0.029 174.767 174.700 0.063 0.000 1.014 71 T CA -1.251 60.899 62.100 0.082 0.000 0.904 71 T CB 0.299 69.208 68.868 0.068 0.000 1.110 71 T HN 0.442 8.682 8.240 0.170 0.102 0.541 72 G N 1.337 110.178 108.800 0.069 0.000 2.338 72 G HA2 0.244 nan 3.960 nan 0.000 0.295 72 G HA3 0.244 nan 3.960 nan 0.000 0.295 72 G C -2.794 172.137 174.900 0.052 0.000 1.461 72 G CA -0.336 44.794 45.100 0.050 0.000 0.817 72 G HN -0.695 7.578 8.290 0.084 0.068 0.556 73 P HA -0.020 nan 4.420 nan 0.000 0.270 73 P C -1.073 176.247 177.300 0.034 0.000 1.223 73 P CA -0.196 62.921 63.100 0.028 0.000 0.785 73 P CB 0.699 32.408 31.700 0.014 0.000 0.923 74 V N 0.426 120.357 119.914 0.028 0.000 2.461 74 V HA 0.153 nan 4.120 nan 0.000 0.275 74 V C 0.194 176.293 176.094 0.009 0.000 1.047 74 V CA -0.171 62.147 62.300 0.030 0.000 0.955 74 V CB -0.004 31.833 31.823 0.024 0.000 0.988 74 V HN 0.187 8.389 8.190 0.021 0.000 0.471 75 R N 7.064 127.569 120.500 0.009 0.000 2.254 75 R HA 0.301 nan 4.340 nan 0.000 0.318 75 R C -1.740 174.546 176.300 -0.023 0.000 1.031 75 R CA -1.533 54.558 56.100 -0.015 0.000 0.905 75 R CB 1.212 31.501 30.300 -0.017 0.000 1.050 75 R HN 0.693 8.977 8.270 0.024 0.000 0.456 76 A N 4.461 127.249 122.820 -0.052 0.000 2.386 76 A HA 0.680 nan 4.320 nan 0.000 0.311 76 A C -1.273 176.233 177.584 -0.130 0.000 1.068 76 A CA -1.295 50.704 52.037 -0.064 0.000 0.743 76 A CB 2.076 21.039 19.000 -0.063 0.000 1.258 76 A HN 0.100 8.211 8.150 -0.065 0.000 0.429 77 S N 2.596 118.230 115.700 -0.111 0.000 2.690 77 S HA 0.293 nan 4.470 nan 0.000 0.285 77 S C -0.116 174.383 174.600 -0.169 0.000 1.135 77 S CA -0.753 57.341 58.200 -0.176 0.000 1.020 77 S CB 1.701 64.858 63.200 -0.070 0.000 1.159 77 S HN 0.626 8.905 8.310 -0.052 0.000 0.534 78 H N -2.487 116.580 119.070 -0.004 0.000 2.549 78 H HA 0.159 nan 4.556 nan 0.000 0.279 78 H C -0.313 175.012 175.328 -0.004 0.000 1.018 78 H CA 0.428 56.471 56.048 -0.009 0.000 1.175 78 H CB -0.204 29.552 29.762 -0.009 0.000 1.485 78 H HN 0.282 8.522 8.280 -0.066 0.000 0.543 79 N N -1.788 116.970 118.700 0.098 0.000 2.467 79 N HA 0.122 nan 4.740 nan 0.000 0.278 79 N C 0.058 175.606 175.510 0.065 0.000 1.306 79 N CA -0.485 52.606 53.050 0.069 0.000 0.905 79 N CB 0.105 38.624 38.487 0.054 0.000 1.236 79 N HN -0.635 7.723 8.380 0.064 0.061 0.509 80 G N -1.164 107.677 108.800 0.067 0.000 2.179 80 G HA2 -0.507 nan 3.960 nan 0.000 0.257 80 G HA3 -0.507 nan 3.960 nan 0.000 0.257 80 G C -1.271 173.733 174.900 0.174 0.000 1.010 80 G CA 0.826 45.982 45.100 0.095 0.000 0.736 80 G HN 0.285 8.543 8.290 0.064 0.070 0.513 81 C N -1.094 118.276 119.300 0.116 0.000 2.562 81 C HA 1.009 nan 4.460 nan 0.000 0.332 81 C C -1.163 173.887 174.990 0.100 0.000 1.201 81 C CA -1.742 57.353 59.018 0.128 0.000 1.803 81 C CB 3.168 30.946 27.740 0.063 0.000 2.328 81 C HN -0.664 7.607 8.230 0.068 0.000 0.500 82 G N -1.062 107.808 108.800 0.117 0.000 2.692 82 G HA2 0.786 nan 3.960 nan 0.000 0.291 82 G HA3 0.786 nan 3.960 nan 0.000 0.291 82 G C -3.568 171.372 174.900 0.066 0.000 1.423 82 G CA -0.369 44.778 45.100 0.079 0.000 0.843 82 G HN 0.431 8.799 8.290 0.129 0.000 0.486 83 A N -0.490 122.360 122.820 0.049 0.000 2.486 83 A HA 1.142 nan 4.320 nan 0.000 0.300 83 A C -2.581 175.050 177.584 0.078 0.000 1.048 83 A CA -0.944 51.129 52.037 0.059 0.000 0.696 83 A CB 3.212 22.224 19.000 0.020 0.000 1.278 83 A HN 0.757 8.929 8.150 0.037 0.000 0.405 84 M N -1.835 117.846 119.600 0.136 0.000 2.484 84 M HA 0.775 nan 4.480 nan 0.000 0.289 84 M C -3.306 173.153 176.300 0.266 0.000 1.206 84 M CA -2.720 52.683 55.300 0.172 0.000 0.892 84 M CB 2.996 35.698 32.600 0.168 0.000 1.712 84 M HN 0.648 9.040 8.290 0.170 0.000 0.462 85 P HA 0.868 nan 4.420 nan 0.000 0.298 85 P C -1.871 175.608 177.300 0.298 0.000 1.314 85 P CA -0.882 62.322 63.100 0.174 0.000 0.854 85 P CB 0.453 32.202 31.700 0.082 0.000 1.019 86 F N -1.936 118.052 119.950 0.063 0.000 2.713 86 F HA 0.795 nan 4.527 nan 0.000 0.311 86 F C -3.191 172.633 175.800 0.039 0.000 1.141 86 F CA -1.486 56.548 58.000 0.057 0.000 0.939 86 F CB 3.292 42.340 39.000 0.081 0.000 1.325 86 F HN 0.691 8.866 8.300 -0.207 0.000 0.453 87 R N -0.917 119.675 120.500 0.153 0.000 2.599 87 R HA 0.787 nan 4.340 nan 0.000 0.295 87 R C -2.100 174.274 176.300 0.123 0.000 0.963 87 R CA -1.724 54.389 56.100 0.022 0.000 0.883 87 R CB 3.889 34.204 30.300 0.024 0.000 1.171 87 R HN 0.472 8.919 8.270 0.295 0.000 0.450 88 V N 5.929 125.857 119.914 0.023 0.000 2.417 88 V HA 0.553 nan 4.120 nan 0.000 0.291 88 V C -1.668 174.417 176.094 -0.015 0.000 1.024 88 V CA -1.098 61.228 62.300 0.042 0.000 0.861 88 V CB 1.936 33.756 31.823 -0.006 0.000 0.985 88 V HN 0.880 9.021 8.190 -0.081 0.000 0.436 89 E N 6.538 126.742 120.200 0.006 0.000 2.187 89 E HA 0.840 nan 4.350 nan 0.000 0.268 89 E C -1.397 175.201 176.600 -0.005 0.000 0.896 89 E CA -1.184 55.214 56.400 -0.003 0.000 0.766 89 E CB 2.410 32.117 29.700 0.012 0.000 1.142 89 E HN 0.670 8.933 8.360 0.026 0.112 0.408 90 M N 0.001 119.596 119.600 -0.007 0.000 3.572 90 M HA 0.473 nan 4.480 nan 0.000 0.339 90 M C -2.278 174.041 176.300 0.031 0.000 1.556 90 M CA -0.675 54.626 55.300 0.001 0.000 0.778 90 M CB 3.157 35.743 32.600 -0.024 0.000 2.186 90 M HN -0.008 8.277 8.290 -0.007 0.000 0.437 91 V N -0.572 119.374 119.914 0.054 0.000 2.638 91 V HA 0.418 nan 4.120 nan 0.000 0.306 91 V C -1.140 175.069 176.094 0.192 0.000 1.052 91 V CA -0.592 61.767 62.300 0.099 0.000 0.885 91 V CB 2.675 34.538 31.823 0.067 0.000 0.999 91 V HN 0.048 8.264 8.190 0.042 0.000 0.424 92 W N 9.301 130.595 121.300 -0.010 0.000 2.175 92 W HA 0.266 nan 4.660 nan 0.000 0.350 92 W C -0.828 175.689 176.519 -0.003 0.000 0.877 92 W CA -3.651 53.691 57.345 -0.005 0.000 1.544 92 W CB -0.926 28.535 29.460 0.001 0.000 1.585 92 W HN 0.624 8.970 8.180 0.277 0.000 0.347 93 N N 5.419 124.203 118.700 0.140 0.000 2.707 93 N HA -0.468 nan 4.740 nan 0.000 0.253 93 N C -0.421 175.061 175.510 -0.047 0.000 0.998 93 N CA 0.644 53.692 53.050 -0.003 0.000 0.751 93 N CB -0.349 38.082 38.487 -0.093 0.000 0.920 93 N HN -0.075 8.414 8.380 0.231 0.030 0.539 94 G N -4.536 104.264 108.800 -0.000 0.000 3.465 94 G HA2 -0.297 nan 3.960 nan 0.000 0.196 94 G HA3 -0.297 nan 3.960 nan 0.000 0.196 94 G C -1.685 173.219 174.900 0.006 0.000 1.170 94 G CA -0.274 44.817 45.100 -0.014 0.000 0.887 94 G HN -0.115 8.197 8.290 0.038 0.000 0.444 95 Q N 3.205 123.017 119.800 0.021 0.000 2.282 95 Q HA 0.555 nan 4.340 nan 0.000 0.260 95 Q C -2.236 173.812 176.000 0.081 0.000 0.964 95 Q CA -3.758 52.070 55.803 0.041 0.000 0.880 95 Q CB 1.242 30.000 28.738 0.033 0.000 1.286 95 Q HN -0.458 7.821 8.270 0.015 0.000 0.445 96 P HA 0.280 nan 4.420 nan 0.000 0.276 96 P C -1.213 176.129 177.300 0.069 0.000 1.230 96 P CA -0.178 62.957 63.100 0.060 0.000 0.776 96 P CB 0.400 32.122 31.700 0.038 0.000 0.888 97 C N -0.121 119.218 119.300 0.066 0.000 3.213 97 C HA 0.883 nan 4.460 nan 0.000 0.319 97 C C -2.259 172.739 174.990 0.013 0.000 1.386 97 C CA -3.024 56.026 59.018 0.054 0.000 1.494 97 C CB 4.237 32.028 27.740 0.085 0.000 1.905 97 C HN 0.269 8.535 8.230 0.059 0.000 0.456 98 A N -1.737 121.080 122.820 -0.006 0.000 2.475 98 A HA 0.998 nan 4.320 nan 0.000 0.301 98 A C -3.129 174.416 177.584 -0.065 0.000 1.059 98 A CA -1.395 50.624 52.037 -0.030 0.000 0.710 98 A CB 3.039 22.031 19.000 -0.013 0.000 1.288 98 A HN 0.761 8.808 8.150 0.002 0.105 0.408 99 L N 0.002 121.159 121.223 -0.110 0.000 2.409 99 L HA 0.677 nan 4.340 nan 0.000 0.272 99 L C -2.418 174.344 176.870 -0.179 0.000 0.980 99 L CA -1.215 53.523 54.840 -0.169 0.000 0.826 99 L CB 3.443 45.310 42.059 -0.319 0.000 1.268 99 L HN 0.672 8.842 8.230 -0.099 0.000 0.407 100 D N 6.583 126.902 120.400 -0.136 0.000 2.232 100 D HA 0.581 nan 4.640 nan 0.000 0.242 100 D C -0.946 175.234 176.300 -0.201 0.000 1.093 100 D CA 0.138 54.044 54.000 -0.157 0.000 0.845 100 D CB 1.384 42.142 40.800 -0.071 0.000 1.124 100 D HN -0.171 8.150 8.370 -0.082 0.000 0.467 101 V N 2.887 122.541 119.914 -0.434 0.000 3.078 101 V HA 0.548 nan 4.120 nan 0.000 0.311 101 V C -1.776 174.057 176.094 -0.434 0.000 1.138 101 V CA -1.907 60.127 62.300 -0.442 0.000 1.007 101 V CB 4.433 35.766 31.823 -0.817 0.000 1.045 101 V HN 0.919 8.768 8.190 -0.570 0.000 0.432 102 I N 1.245 121.790 120.570 -0.042 0.000 2.499 102 I HA 0.476 nan 4.170 nan 0.000 0.288 102 I C -2.152 174.163 176.117 0.330 0.000 1.048 102 I CA -0.993 60.382 61.300 0.124 0.000 1.062 102 I CB 3.504 41.556 38.000 0.088 0.000 1.238 102 I HN 0.042 8.330 8.210 0.129 0.000 0.426 103 D N 7.878 128.542 120.400 0.439 0.000 2.217 103 D HA 0.621 nan 4.640 nan 0.000 0.243 103 D C -1.721 174.706 176.300 0.212 0.000 1.054 103 D CA -1.124 53.093 54.000 0.362 0.000 0.838 103 D CB 2.156 43.167 40.800 0.351 0.000 1.162 103 D HN -0.078 8.586 8.370 0.491 0.000 0.472 104 V N 3.923 123.938 119.914 0.170 0.000 2.417 104 V HA 0.689 nan 4.120 nan 0.000 0.291 104 V C -1.410 174.694 176.094 0.016 0.000 1.024 104 V CA -0.869 61.489 62.300 0.096 0.000 0.861 104 V CB 1.951 33.848 31.823 0.124 0.000 0.985 104 V HN 0.554 8.859 8.190 0.191 0.000 0.436 105 M N 6.589 126.172 119.600 -0.027 0.000 2.393 105 M HA 0.631 nan 4.480 nan 0.000 0.299 105 M C -2.462 173.754 176.300 -0.139 0.000 1.103 105 M CA -0.688 54.509 55.300 -0.171 0.000 0.910 105 M CB 5.009 37.396 32.600 -0.356 0.000 1.659 105 M HN 0.715 9.018 8.290 0.021 0.000 0.445 106 R N 1.524 121.893 120.500 -0.218 0.000 2.445 106 R HA 0.707 nan 4.340 nan 0.000 0.308 106 R C -1.695 174.463 176.300 -0.237 0.000 0.961 106 R CA -1.043 55.002 56.100 -0.093 0.000 0.862 106 R CB 2.859 33.138 30.300 -0.034 0.000 1.144 106 R HN 0.448 8.562 8.270 -0.261 0.000 0.447 107 F N 6.271 126.199 119.950 -0.036 0.000 2.483 107 F HA 0.539 nan 4.527 nan 0.000 0.329 107 F C -0.413 175.370 175.800 -0.028 0.000 1.064 107 F CA -1.171 56.805 58.000 -0.040 0.000 0.986 107 F CB 2.078 41.048 39.000 -0.050 0.000 1.218 107 F HN 0.413 8.914 8.300 0.334 0.000 0.484 108 D N 0.673 121.169 120.400 0.161 0.000 2.549 108 D HA 0.199 nan 4.640 nan 0.000 0.270 108 D C 0.636 176.928 176.300 -0.015 0.000 1.181 108 D CA -1.595 52.441 54.000 0.059 0.000 1.070 108 D CB 0.530 41.366 40.800 0.059 0.000 1.154 108 D HN 0.307 8.794 8.370 0.195 0.000 0.602 109 E N -2.916 117.182 120.200 -0.170 0.000 2.333 109 E HA -0.288 nan 4.350 nan 0.000 0.198 109 E C 0.231 176.602 176.600 -0.381 0.000 1.007 109 E CA 2.619 58.839 56.400 -0.301 0.000 0.845 109 E CB -0.613 28.845 29.700 -0.403 0.000 0.766 109 E HN 0.663 8.925 8.360 -0.164 0.000 0.507 110 H N -2.043 117.056 119.070 0.048 0.000 2.549 110 H HA 0.162 nan 4.556 nan 0.000 0.279 110 H C 0.125 175.485 175.328 0.053 0.000 1.018 110 H CA -0.691 55.382 56.048 0.042 0.000 1.175 110 H CB -0.159 29.627 29.762 0.039 0.000 1.485 110 H HN -0.491 7.807 8.280 -0.231 -0.157 0.543 111 G N -0.711 108.160 108.800 0.119 0.000 2.160 111 G HA2 -0.510 nan 3.960 nan 0.000 0.251 111 G HA3 -0.510 nan 3.960 nan 0.000 0.251 111 G C -0.844 174.215 174.900 0.264 0.000 1.008 111 G CA 0.517 45.692 45.100 0.125 0.000 0.724 111 G HN -0.047 8.122 8.290 0.068 0.162 0.514 112 R N -1.682 118.976 120.500 0.262 0.000 2.604 112 R HA 0.325 nan 4.340 nan 0.000 0.287 112 R C -0.537 175.784 176.300 0.035 0.000 0.970 112 R CA -2.113 54.092 56.100 0.176 0.000 0.946 112 R CB 2.258 32.631 30.300 0.121 0.000 1.127 112 R HN -0.320 8.378 8.270 0.227 -0.291 0.473 113 I N 3.214 123.630 120.570 -0.256 0.000 2.578 113 I HA -0.292 nan 4.170 nan 0.000 0.286 113 I C -0.006 175.972 176.117 -0.232 0.000 1.126 113 I CA 1.596 62.530 61.300 -0.610 0.000 1.380 113 I CB -1.302 36.128 38.000 -0.950 0.000 1.408 113 I HN 0.535 8.614 8.210 -0.217 0.000 0.532 114 Q N 8.969 128.656 119.800 -0.189 0.000 2.250 114 Q HA -0.030 nan 4.340 nan 0.000 0.200 114 Q C -0.542 175.438 176.000 -0.032 0.000 0.941 114 Q CA 2.131 57.903 55.803 -0.052 0.000 0.872 114 Q CB 1.801 30.525 28.738 -0.024 0.000 0.965 114 Q HN 0.591 8.687 8.270 -0.290 0.000 0.480 115 T N -0.344 114.158 114.554 -0.086 0.000 2.993 115 T HA 0.525 nan 4.350 nan 0.000 0.312 115 T C -2.362 172.301 174.700 -0.063 0.000 1.115 115 T CA -0.060 62.021 62.100 -0.032 0.000 1.027 115 T CB 2.830 71.690 68.868 -0.013 0.000 1.116 115 T HN -0.532 7.593 8.240 -0.191 0.000 0.464 116 M N 4.125 123.732 119.600 0.011 0.000 2.326 116 M HA 0.618 nan 4.480 nan 0.000 0.292 116 M C -2.719 173.600 176.300 0.031 0.000 1.081 116 M CA -1.312 53.990 55.300 0.005 0.000 0.919 116 M CB 4.043 36.684 32.600 0.069 0.000 1.634 116 M HN 0.387 8.702 8.290 0.040 0.000 0.451 117 Q N 4.286 124.107 119.800 0.035 0.000 2.321 117 Q HA 0.671 nan 4.340 nan 0.000 0.270 117 Q C -2.126 173.874 176.000 -0.000 0.000 1.032 117 Q CA -1.223 54.588 55.803 0.013 0.000 0.784 117 Q CB 4.094 32.809 28.738 -0.038 0.000 1.264 117 Q HN 0.659 8.950 8.270 0.035 0.000 0.448 118 A N 3.743 126.569 122.820 0.010 0.000 2.258 118 A HA 0.684 nan 4.320 nan 0.000 0.316 118 A C -1.978 175.637 177.584 0.053 0.000 1.279 118 A CA -1.487 50.660 52.037 0.184 0.000 0.876 118 A CB 1.526 20.762 19.000 0.392 0.000 1.170 118 A HN 0.828 8.979 8.150 0.001 0.000 0.520 119 Y N 4.481 124.911 120.300 0.217 0.000 2.383 119 Y HA 0.342 nan 4.550 nan 0.000 0.344 119 Y C -1.351 174.702 175.900 0.255 0.000 0.986 119 Y CA -0.147 58.029 58.100 0.126 0.000 1.175 119 Y CB 0.611 39.082 38.460 0.018 0.000 1.152 119 Y HN 0.803 9.341 8.280 0.429 0.000 0.511 120 W N 0.666 122.032 121.300 0.109 0.000 3.138 120 W HA 0.165 nan 4.660 nan 0.000 0.332 120 W C -2.884 173.652 176.519 0.028 0.000 1.090 120 W CA -0.278 57.092 57.345 0.040 0.000 1.091 120 W CB 1.819 31.271 29.460 -0.013 0.000 1.445 120 W HN -0.083 8.031 8.180 -0.111 0.000 0.559 121 S N -1.971 113.887 115.700 0.263 0.000 2.724 121 S HA 0.127 nan 4.470 nan 0.000 0.278 121 S C 0.007 174.741 174.600 0.224 0.000 1.190 121 S CA -0.940 57.297 58.200 0.060 0.000 0.860 121 S CB 1.592 64.762 63.200 -0.050 0.000 1.206 121 S HN -0.202 8.504 8.310 0.405 -0.152 0.507 122 E N 1.152 121.417 120.200 0.108 0.000 2.209 122 E HA -0.187 nan 4.350 nan 0.000 0.196 122 E C 1.954 178.596 176.600 0.070 0.000 0.993 122 E CA 2.625 59.074 56.400 0.080 0.000 0.819 122 E CB -0.928 28.792 29.700 0.033 0.000 0.745 122 E HN 0.636 9.021 8.360 0.042 0.000 0.477 123 V N -6.756 113.198 119.914 0.067 0.000 2.867 123 V HA -0.213 nan 4.120 nan 0.000 0.260 123 V C 0.602 176.733 176.094 0.060 0.000 1.099 123 V CA 1.761 64.094 62.300 0.055 0.000 1.122 123 V CB -1.202 30.648 31.823 0.045 0.000 0.708 123 V HN -0.597 7.605 8.190 0.063 0.026 0.490 124 N N -2.247 116.506 118.700 0.089 0.000 2.230 124 N HA 0.165 nan 4.740 nan 0.000 0.202 124 N C -1.117 174.413 175.510 0.033 0.000 1.119 124 N CA -0.083 53.010 53.050 0.071 0.000 0.851 124 N CB 1.174 39.731 38.487 0.117 0.000 0.990 124 N HN -0.541 7.734 8.380 0.126 0.180 0.497 125 L N 0.140 121.381 121.223 0.031 0.000 2.275 125 L HA 0.340 nan 4.340 nan 0.000 0.288 125 L C -1.243 175.633 176.870 0.011 0.000 1.046 125 L CA -0.063 54.772 54.840 -0.009 0.000 0.805 125 L CB 1.202 43.239 42.059 -0.037 0.000 1.193 125 L HN -0.450 7.634 8.230 0.048 0.175 0.426 126 S N 5.064 120.770 115.700 0.010 0.000 2.599 126 S HA 0.434 nan 4.470 nan 0.000 0.287 126 S C -1.571 173.057 174.600 0.046 0.000 1.105 126 S CA -1.042 57.176 58.200 0.030 0.000 0.899 126 S CB 2.963 66.175 63.200 0.020 0.000 1.100 126 S HN 0.613 8.918 8.310 -0.008 0.000 0.482 127 V N 0.000 119.950 119.914 0.060 0.000 2.409 127 V HA 0.000 nan 4.120 nan 0.000 0.244 127 V CA 0.000 62.343 62.300 0.072 0.000 1.235 127 V CB 0.000 31.880 31.823 0.096 0.000 1.184 127 V HN 0.000 8.223 8.190 0.055 0.000 0.556