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 1qql_1_A DATA FIRST_RESID 9 DATA SEQUENCE DIRVRRLFCR TQWYLRIDKR GKVKGTQEMR NSYNIMEIRT VAVGIVAIKG DATA SEQUENCE VESEYYLAMN KEGKLYAKQT PNEECLFLER LEENHYNTYI SKKHAEKNWF DATA SEQUENCE VGLKKNGSCK RGPRTHYGQK AILFLPLPVS S 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.317 176.300 0.028 0.000 2.045 9 D CA 0.000 54.017 54.000 0.029 0.000 0.868 9 D CB 0.000 40.816 40.800 0.026 0.000 0.688 10 I N 2.178 122.760 120.570 0.020 0.000 2.382 10 I HA 0.412 4.582 4.170 0.000 0.000 0.285 10 I C -0.247 175.877 176.117 0.011 0.000 1.007 10 I CA -0.253 61.055 61.300 0.013 0.000 1.142 10 I CB 1.205 39.208 38.000 0.006 0.000 1.289 10 I HN -0.219 nan 8.210 nan 0.000 0.453 11 R N 4.631 125.138 120.500 0.012 0.000 2.480 11 R HA 0.643 4.983 4.340 0.000 0.000 0.306 11 R C -0.953 175.348 176.300 0.002 0.000 0.958 11 R CA -0.746 55.361 56.100 0.013 0.000 0.861 11 R CB 2.851 33.169 30.300 0.029 0.000 1.171 11 R HN 0.299 nan 8.270 nan 0.000 0.445 12 V N 4.948 124.861 119.914 -0.003 0.000 2.304 12 V HA 0.416 4.536 4.120 0.000 0.000 0.269 12 V C 0.354 176.448 176.094 -0.001 0.000 1.036 12 V CA -0.600 61.692 62.300 -0.013 0.000 0.840 12 V CB 0.393 32.203 31.823 -0.023 0.000 1.036 12 V HN 0.675 nan 8.190 nan 0.000 0.466 13 R N 3.618 124.123 120.500 0.009 0.000 3.151 13 R HA 0.657 4.997 4.340 0.000 0.000 0.231 13 R C 0.345 176.669 176.300 0.040 0.000 1.511 13 R CA -0.930 55.190 56.100 0.034 0.000 1.047 13 R CB 1.489 31.827 30.300 0.063 0.000 1.565 13 R HN 0.341 nan 8.270 nan 0.000 0.513 14 R N -0.122 120.434 120.500 0.095 0.000 2.369 14 R HA 0.339 4.679 4.340 0.000 0.000 0.210 14 R C -0.097 176.357 176.300 0.257 0.000 0.881 14 R CA -0.126 56.054 56.100 0.133 0.000 1.031 14 R CB 0.234 30.601 30.300 0.111 0.000 1.184 14 R HN 0.412 nan 8.270 nan 0.000 0.581 15 L N 2.243 123.637 121.223 0.285 0.000 3.425 15 L HA -0.194 4.146 4.340 0.000 0.000 0.686 15 L C -0.623 176.583 176.870 0.560 0.000 1.147 15 L CA -0.079 54.977 54.840 0.361 0.000 1.187 15 L CB -1.004 41.128 42.059 0.121 0.000 1.670 15 L HN 0.141 nan 8.230 nan 0.000 0.874 16 F N 2.746 122.922 119.950 0.376 0.000 2.420 16 F HA 0.444 4.971 4.527 0.001 0.000 0.352 16 F C 0.583 176.486 175.800 0.173 0.000 1.108 16 F CA -0.279 57.833 58.000 0.188 0.000 1.162 16 F CB 0.903 39.923 39.000 0.034 0.000 1.118 16 F HN 0.333 nan 8.300 nan 0.000 0.510 17 C N 7.996 126.907 119.300 -0.648 0.000 2.388 17 C HA 0.345 4.806 4.460 0.000 0.000 0.362 17 C C 1.999 176.481 174.990 -0.847 0.000 1.266 17 C CA -0.695 57.899 59.018 -0.707 0.000 2.028 17 C CB 0.503 27.956 27.740 -0.479 0.000 2.440 17 C HN 1.059 nan 8.230 nan 0.000 0.547 18 R N 1.374 121.622 120.500 -0.421 0.000 2.185 18 R HA -0.129 4.212 4.340 0.000 0.000 0.247 18 R C 1.751 177.916 176.300 -0.226 0.000 1.159 18 R CA 2.074 58.057 56.100 -0.195 0.000 0.988 18 R CB -0.536 29.636 30.300 -0.214 0.000 0.871 18 R HN 0.961 nan 8.270 nan 0.000 0.458 19 T N -0.858 113.553 114.554 -0.240 0.000 3.361 19 T HA 0.018 4.368 4.350 0.000 0.000 0.251 19 T C 0.244 174.889 174.700 -0.093 0.000 1.131 19 T CA -0.037 62.021 62.100 -0.071 0.000 1.001 19 T CB 0.184 69.082 68.868 0.050 0.000 1.003 19 T HN 0.149 nan 8.240 nan 0.000 0.558 20 Q N -1.425 118.145 119.800 -0.383 0.000 2.504 20 Q HA -0.122 4.219 4.340 0.000 0.000 0.274 20 Q C -1.214 174.303 176.000 -0.805 0.000 1.103 20 Q CA 0.879 56.366 55.803 -0.526 0.000 0.962 20 Q CB -2.557 25.963 28.738 -0.363 0.000 1.322 20 Q HN 0.870 nan 8.270 nan 0.000 0.500 21 W N -0.228 120.701 121.300 -0.618 0.000 3.032 21 W HA 0.615 5.276 4.660 0.001 0.000 0.335 21 W C 0.031 176.315 176.519 -0.392 0.000 1.154 21 W CA -0.773 56.349 57.345 -0.372 0.000 1.204 21 W CB 0.917 30.278 29.460 -0.165 0.000 1.416 21 W HN 0.032 nan 8.180 nan 0.000 0.521 22 Y N 2.164 122.645 120.300 0.302 0.000 2.320 22 Y HA 0.467 5.017 4.550 0.000 0.000 0.324 22 Y C 0.285 176.331 175.900 0.244 0.000 1.190 22 Y CA -1.078 57.184 58.100 0.270 0.000 1.215 22 Y CB 0.912 39.522 38.460 0.250 0.000 1.221 22 Y HN 0.154 nan 8.280 nan 0.000 0.486 23 L N 5.009 126.451 121.223 0.365 0.000 2.319 23 L HA 0.400 4.740 4.340 0.000 0.000 0.280 23 L C -0.346 176.623 176.870 0.164 0.000 1.099 23 L CA -0.180 54.781 54.840 0.202 0.000 0.828 23 L CB 0.260 42.361 42.059 0.071 0.000 1.150 23 L HN 0.660 nan 8.230 nan 0.000 0.442 24 R N 6.261 126.841 120.500 0.133 0.000 2.628 24 R HA 0.551 4.891 4.340 0.000 0.000 0.288 24 R C -1.855 174.499 176.300 0.089 0.000 0.980 24 R CA -0.650 55.527 56.100 0.127 0.000 0.891 24 R CB 1.303 31.698 30.300 0.159 0.000 1.188 24 R HN 0.764 nan 8.270 nan 0.000 0.450 25 I N 3.170 123.811 120.570 0.118 0.000 2.382 25 I HA 0.189 4.360 4.170 0.000 0.000 0.286 25 I C 0.136 176.359 176.117 0.176 0.000 1.002 25 I CA -0.909 60.446 61.300 0.092 0.000 1.135 25 I CB 1.709 39.756 38.000 0.078 0.000 1.288 25 I HN 0.566 nan 8.210 nan 0.000 0.448 26 D N 4.967 125.373 120.400 0.010 0.000 2.352 26 D HA 0.007 4.647 4.640 0.000 0.000 0.238 26 D C 1.312 177.603 176.300 -0.014 0.000 1.286 26 D CA 0.050 53.984 54.000 -0.109 0.000 0.923 26 D CB 1.023 41.715 40.800 -0.180 0.000 1.146 26 D HN 0.597 nan 8.370 nan 0.000 0.471 27 K N 0.836 121.259 120.400 0.037 0.000 2.155 27 K HA -0.041 4.279 4.320 0.000 0.000 0.203 27 K C 1.270 177.799 176.600 -0.119 0.000 1.052 27 K CA 0.511 56.896 56.287 0.163 0.000 0.948 27 K CB 0.050 32.688 32.500 0.230 0.000 0.728 27 K HN 0.124 nan 8.250 nan 0.000 0.448 28 R N 0.691 121.088 120.500 -0.170 0.000 2.323 28 R HA 0.032 4.372 4.340 0.000 0.000 0.198 28 R C 0.897 176.964 176.300 -0.389 0.000 0.988 28 R CA 0.751 56.743 56.100 -0.180 0.000 1.041 28 R CB -0.798 29.441 30.300 -0.101 0.000 0.926 28 R HN 0.653 nan 8.270 nan 0.000 0.476 29 G N 1.665 110.061 108.800 -0.674 0.000 2.198 29 G HA2 -0.330 3.631 3.960 0.000 0.000 0.257 29 G HA3 -0.330 3.631 3.960 0.000 0.000 0.257 29 G C -0.177 174.578 174.900 -0.241 0.000 1.042 29 G CA 0.482 45.128 45.100 -0.757 0.000 0.791 29 G HN 0.305 nan 8.290 nan 0.000 0.502 30 K N 0.621 120.921 120.400 -0.166 0.000 2.253 30 K HA 0.575 4.896 4.320 0.000 0.000 0.277 30 K C 0.519 177.092 176.600 -0.045 0.000 1.053 30 K CA -0.609 55.633 56.287 -0.075 0.000 0.892 30 K CB 1.129 33.583 32.500 -0.077 0.000 1.102 30 K HN 0.211 nan 8.250 nan 0.000 0.469 31 V N 5.200 125.110 119.914 -0.008 0.000 2.508 31 V HA 0.385 4.506 4.120 0.000 0.000 0.281 31 V C 0.202 176.284 176.094 -0.021 0.000 1.041 31 V CA -0.204 62.097 62.300 0.001 0.000 1.016 31 V CB 0.413 32.250 31.823 0.023 0.000 0.984 31 V HN 0.773 nan 8.190 nan 0.000 0.478 32 K N 1.945 122.332 120.400 -0.021 0.000 2.703 32 K HA 0.444 4.765 4.320 0.000 0.000 0.285 32 K C -0.098 176.484 176.600 -0.030 0.000 1.014 32 K CA -0.376 55.873 56.287 -0.064 0.000 0.858 32 K CB 2.154 34.602 32.500 -0.085 0.000 1.467 32 K HN 0.835 nan 8.250 nan 0.000 0.383 33 G N -0.084 108.636 108.800 -0.133 0.000 2.580 33 G HA2 0.518 4.478 3.960 0.000 0.000 0.278 33 G HA3 0.518 4.478 3.960 0.000 0.000 0.278 33 G C -0.677 174.393 174.900 0.285 0.000 1.212 33 G CA 0.114 45.240 45.100 0.043 0.000 0.939 33 G HN 0.405 nan 8.290 nan 0.000 0.513 34 T N -1.734 113.247 114.554 0.711 0.000 2.942 34 T HA 0.311 4.661 4.350 0.000 0.000 0.327 34 T C 0.023 175.043 174.700 0.534 0.000 1.360 34 T CA -0.569 61.927 62.100 0.660 0.000 1.055 34 T CB 1.683 70.769 68.868 0.364 0.000 1.261 34 T HN 0.438 nan 8.240 nan 0.000 0.485 35 Q N 0.886 120.832 119.800 0.243 0.000 2.319 35 Q HA 0.172 4.512 4.340 0.000 0.000 0.202 35 Q C -0.192 175.935 176.000 0.211 0.000 0.896 35 Q CA -0.094 55.735 55.803 0.044 0.000 0.942 35 Q CB 0.454 29.059 28.738 -0.222 0.000 1.083 35 Q HN 0.458 nan 8.270 nan 0.000 0.510 36 E N 1.643 121.988 120.200 0.242 0.000 1.996 36 E HA 0.038 4.388 4.350 0.000 0.000 0.280 36 E C 0.457 177.133 176.600 0.126 0.000 1.092 36 E CA -0.086 56.412 56.400 0.163 0.000 0.862 36 E CB 0.310 30.083 29.700 0.121 0.000 1.066 36 E HN 0.172 nan 8.360 nan 0.000 0.396 37 M N 4.353 124.004 119.600 0.084 0.000 2.084 37 M HA -0.179 4.302 4.480 0.000 0.000 0.259 37 M C 0.908 177.102 176.300 -0.175 0.000 1.072 37 M CA 1.585 56.771 55.300 -0.190 0.000 1.107 37 M CB -0.023 32.547 32.600 -0.050 0.000 1.299 37 M HN 0.419 nan 8.290 nan 0.000 0.413 38 R N 0.458 120.922 120.500 -0.060 0.000 4.806 38 R HA -0.017 4.323 4.340 0.000 0.000 0.194 38 R C 0.334 176.635 176.300 0.001 0.000 2.211 38 R CA 0.380 56.460 56.100 -0.034 0.000 1.801 38 R CB -1.175 29.118 30.300 -0.011 0.000 1.251 38 R HN 0.356 nan 8.270 nan 0.000 0.747 39 N N 0.337 119.038 118.700 0.003 0.000 2.373 39 N HA -0.023 4.718 4.740 0.000 0.000 0.181 39 N C 0.059 175.645 175.510 0.127 0.000 1.082 39 N CA 0.545 53.637 53.050 0.070 0.000 0.885 39 N CB 0.409 38.951 38.487 0.092 0.000 0.977 39 N HN 0.335 nan 8.380 nan 0.000 0.462 40 S N -1.220 114.515 115.700 0.058 0.000 2.314 40 S HA -0.273 4.197 4.470 0.000 0.000 0.232 40 S C 0.531 175.142 174.600 0.018 0.000 1.223 40 S CA 1.678 59.896 58.200 0.030 0.000 1.673 40 S CB -1.435 61.782 63.200 0.029 0.000 2.201 40 S HN 0.553 nan 8.310 nan 0.000 0.619 41 Y N 2.217 122.515 120.300 -0.003 0.000 2.493 41 Y HA 0.249 4.799 4.550 0.000 0.000 0.275 41 Y C 1.427 177.330 175.900 0.006 0.000 1.183 41 Y CA 0.404 58.507 58.100 0.005 0.000 1.258 41 Y CB 0.116 38.584 38.460 0.013 0.000 1.108 41 Y HN 0.627 nan 8.280 nan 0.000 0.521 42 N N -0.674 118.089 118.700 0.105 0.000 2.171 42 N HA 0.112 4.852 4.740 0.000 0.000 0.212 42 N C -0.394 175.121 175.510 0.008 0.000 1.184 42 N CA 0.102 53.193 53.050 0.068 0.000 0.888 42 N CB -0.219 38.307 38.487 0.065 0.000 1.038 42 N HN 0.127 nan 8.380 nan 0.000 0.517 43 I N 1.708 122.265 120.570 -0.022 0.000 2.337 43 I HA 0.221 4.392 4.170 0.000 0.000 0.291 43 I C 0.026 176.114 176.117 -0.047 0.000 1.046 43 I CA -0.091 61.183 61.300 -0.042 0.000 1.324 43 I CB 0.594 38.559 38.000 -0.058 0.000 1.409 43 I HN -0.050 nan 8.210 nan 0.000 0.494 44 M N 5.401 124.976 119.600 -0.042 0.000 2.724 44 M HA 0.469 4.949 4.480 0.000 0.000 0.310 44 M C -0.608 175.652 176.300 -0.066 0.000 1.217 44 M CA -0.648 54.613 55.300 -0.065 0.000 0.894 44 M CB 1.895 34.451 32.600 -0.073 0.000 1.719 44 M HN 0.415 nan 8.290 nan 0.000 0.479 45 E N 1.716 121.862 120.200 -0.090 0.000 2.145 45 E HA 0.488 4.838 4.350 0.000 0.000 0.262 45 E C -1.099 175.458 176.600 -0.073 0.000 0.883 45 E CA -0.314 56.041 56.400 -0.075 0.000 0.748 45 E CB 1.674 31.320 29.700 -0.090 0.000 1.140 45 E HN 0.496 nan 8.360 nan 0.000 0.417 46 I N 4.624 125.170 120.570 -0.039 0.000 2.287 46 I HA 0.247 4.418 4.170 0.000 0.000 0.290 46 I C 0.017 176.143 176.117 0.015 0.000 1.069 46 I CA -0.375 60.913 61.300 -0.021 0.000 1.237 46 I CB 0.357 38.356 38.000 -0.000 0.000 1.418 46 I HN 0.212 nan 8.210 nan 0.000 0.481 47 R N 4.371 124.889 120.500 0.030 0.000 2.229 47 R HA 0.361 4.701 4.340 0.000 0.000 0.332 47 R C -0.433 175.906 176.300 0.065 0.000 0.989 47 R CA -0.673 55.455 56.100 0.046 0.000 0.842 47 R CB 0.790 31.123 30.300 0.055 0.000 1.119 47 R HN 0.421 nan 8.270 nan 0.000 0.456 48 T N 2.337 116.926 114.554 0.058 0.000 2.761 48 T HA 0.012 4.362 4.350 0.000 0.000 0.287 48 T C 1.597 176.326 174.700 0.049 0.000 0.931 48 T CA -0.353 61.784 62.100 0.060 0.000 1.164 48 T CB 0.784 69.684 68.868 0.054 0.000 0.876 48 T HN 0.576 nan 8.240 nan 0.000 0.534 49 V N 0.592 120.536 119.914 0.049 0.000 3.506 49 V HA 0.680 4.801 4.120 0.000 0.000 0.263 49 V C 0.577 176.683 176.094 0.021 0.000 1.203 49 V CA 0.764 63.084 62.300 0.032 0.000 1.133 49 V CB -0.907 30.931 31.823 0.025 0.000 0.802 49 V HN 1.057 nan 8.190 nan 0.000 0.459 50 A N -1.052 121.784 122.820 0.026 0.000 2.490 50 A HA 0.595 4.915 4.320 0.000 0.000 0.292 50 A C -0.750 176.850 177.584 0.028 0.000 1.047 50 A CA -0.060 51.988 52.037 0.019 0.000 0.632 50 A CB 0.692 19.696 19.000 0.007 0.000 1.323 50 A HN 0.577 nan 8.150 nan 0.000 0.448 51 V N 1.607 121.535 119.914 0.023 0.000 2.475 51 V HA 0.388 4.509 4.120 0.000 0.000 0.292 51 V C 1.718 177.832 176.094 0.033 0.000 1.003 51 V CA 2.040 64.357 62.300 0.028 0.000 1.120 51 V CB -0.281 31.554 31.823 0.021 0.000 0.937 51 V HN 2.618 nan 8.190 nan 0.000 0.476 52 G N 4.758 113.588 108.800 0.049 0.000 2.253 52 G HA2 -0.209 3.752 3.960 0.000 0.000 0.251 52 G HA3 -0.209 3.752 3.960 0.000 0.000 0.251 52 G C 0.098 175.044 174.900 0.077 0.000 0.998 52 G CA 0.126 45.262 45.100 0.060 0.000 0.621 52 G HN 0.542 nan 8.290 nan 0.000 0.524 53 I N 0.769 121.378 120.570 0.064 0.000 2.437 53 I HA 0.815 4.985 4.170 0.000 0.000 0.298 53 I C 0.428 176.604 176.117 0.098 0.000 0.984 53 I CA -1.227 60.116 61.300 0.072 0.000 1.214 53 I CB 1.220 39.235 38.000 0.025 0.000 1.365 53 I HN -0.028 nan 8.210 nan 0.000 0.469 54 V N 3.363 123.360 119.914 0.140 0.000 3.159 54 V HA 0.872 4.992 4.120 0.000 0.000 0.308 54 V C -0.703 175.498 176.094 0.178 0.000 1.190 54 V CA -0.640 61.749 62.300 0.149 0.000 1.037 54 V CB 2.514 34.444 31.823 0.178 0.000 1.060 54 V HN 0.951 nan 8.190 nan 0.000 0.437 55 A N 3.552 126.469 122.820 0.162 0.000 2.386 55 A HA 0.907 5.227 4.320 0.000 0.000 0.311 55 A C -1.216 176.452 177.584 0.140 0.000 1.068 55 A CA -0.525 51.653 52.037 0.234 0.000 0.743 55 A CB 1.254 20.433 19.000 0.297 0.000 1.258 55 A HN 0.665 nan 8.150 nan 0.000 0.429 56 I N 1.993 122.642 120.570 0.131 0.000 2.382 56 I HA 0.400 4.570 4.170 0.000 0.000 0.285 56 I C -0.100 175.945 176.117 -0.120 0.000 1.007 56 I CA -0.345 60.911 61.300 -0.073 0.000 1.142 56 I CB 1.591 39.435 38.000 -0.261 0.000 1.289 56 I HN 0.629 nan 8.210 nan 0.000 0.453 57 K N 4.674 124.938 120.400 -0.228 0.000 2.378 57 K HA 0.579 4.899 4.320 0.000 0.000 0.252 57 K C -0.185 176.285 176.600 -0.216 0.000 0.931 57 K CA -0.594 55.468 56.287 -0.375 0.000 0.794 57 K CB 2.163 34.264 32.500 -0.664 0.000 1.181 57 K HN 0.748 nan 8.250 nan 0.000 0.425 58 G N 2.255 110.965 108.800 -0.150 0.000 2.360 58 G HA2 0.165 4.125 3.960 0.000 0.000 0.279 58 G HA3 0.165 4.125 3.960 0.000 0.000 0.279 58 G C 0.660 175.487 174.900 -0.122 0.000 1.189 58 G CA -0.555 44.494 45.100 -0.085 0.000 0.941 58 G HN 0.457 nan 8.290 nan 0.000 0.445 59 V N 2.153 121.992 119.914 -0.126 0.000 3.546 59 V HA -0.025 4.096 4.120 0.000 0.000 0.272 59 V C 1.403 177.402 176.094 -0.159 0.000 1.228 59 V CA 1.271 63.494 62.300 -0.128 0.000 1.184 59 V CB -0.858 30.903 31.823 -0.104 0.000 0.886 59 V HN 0.762 nan 8.190 nan 0.000 0.508 60 E N -0.424 119.646 120.200 -0.216 0.000 2.583 60 E HA 0.033 4.383 4.350 0.000 0.000 0.204 60 E C 2.104 178.540 176.600 -0.272 0.000 0.860 60 E CA 1.063 57.259 56.400 -0.340 0.000 1.473 60 E CB 0.102 29.397 29.700 -0.676 0.000 1.469 60 E HN 0.683 nan 8.360 nan 0.000 0.788 61 S N 0.909 116.526 115.700 -0.138 0.000 2.501 61 S HA 0.003 4.473 4.470 0.000 0.000 0.220 61 S C 0.784 175.522 174.600 0.231 0.000 0.997 61 S CA 0.257 58.601 58.200 0.240 0.000 0.919 61 S CB 0.108 63.576 63.200 0.446 0.000 0.778 61 S HN 0.074 nan 8.310 nan 0.000 0.523 62 E N -0.648 119.559 120.200 0.012 0.000 3.253 62 E HA -0.216 4.134 4.350 0.000 0.000 0.284 62 E C -0.946 175.553 176.600 -0.169 0.000 0.958 62 E CA 0.924 57.258 56.400 -0.110 0.000 0.917 62 E CB -2.222 27.402 29.700 -0.127 0.000 1.466 62 E HN 0.727 nan 8.360 nan 0.000 0.455 63 Y N -0.753 119.526 120.300 -0.034 0.000 2.316 63 Y HA 0.375 4.925 4.550 -0.000 0.000 0.324 63 Y C 1.319 177.183 175.900 -0.061 0.000 1.267 63 Y CA -0.319 57.808 58.100 0.045 0.000 1.311 63 Y CB 0.499 39.012 38.460 0.088 0.000 1.267 63 Y HN -0.135 nan 8.280 nan 0.000 0.516 64 Y N 0.220 120.620 120.300 0.166 0.000 2.707 64 Y HA 0.518 5.068 4.550 -0.000 0.000 0.409 64 Y C -0.333 175.612 175.900 0.075 0.000 1.343 64 Y CA -0.562 57.589 58.100 0.085 0.000 1.663 64 Y CB 0.552 39.039 38.460 0.045 0.000 1.678 64 Y HN 0.249 nan 8.280 nan 0.000 0.687 65 L N 0.338 121.710 121.223 0.248 0.000 2.493 65 L HA 0.762 5.102 4.340 0.000 0.000 0.265 65 L C -1.555 175.454 176.870 0.231 0.000 0.954 65 L CA -0.342 54.574 54.840 0.127 0.000 0.844 65 L CB 1.433 43.486 42.059 -0.009 0.000 1.302 65 L HN 0.727 nan 8.230 nan 0.000 0.405 66 A N 5.248 128.071 122.820 0.006 0.000 2.588 66 A HA 0.832 5.152 4.320 0.000 0.000 0.290 66 A C -1.825 175.699 177.584 -0.100 0.000 1.136 66 A CA -0.629 51.330 52.037 -0.129 0.000 0.681 66 A CB 2.374 20.982 19.000 -0.653 0.000 1.282 66 A HN 0.729 nan 8.150 nan 0.000 0.421 67 M N 1.751 121.349 119.600 -0.004 0.000 2.326 67 M HA 0.353 4.833 4.480 0.000 0.000 0.292 67 M C -0.843 175.701 176.300 0.406 0.000 1.081 67 M CA -0.706 54.759 55.300 0.275 0.000 0.919 67 M CB 1.760 34.611 32.600 0.419 0.000 1.634 67 M HN 1.075 nan 8.290 nan 0.000 0.451 68 N N 3.593 122.627 118.700 0.557 0.000 2.328 68 N HA 0.191 4.931 4.740 0.000 0.000 0.277 68 N C 0.160 175.981 175.510 0.519 0.000 1.286 68 N CA -0.209 53.145 53.050 0.507 0.000 0.949 68 N CB 0.332 39.024 38.487 0.341 0.000 1.136 68 N HN 0.511 nan 8.380 nan 0.000 0.550 69 K N -0.849 119.761 120.400 0.349 0.000 2.442 69 K HA -0.122 4.198 4.320 0.000 0.000 0.198 69 K C 0.196 176.954 176.600 0.264 0.000 1.042 69 K CA 0.869 57.265 56.287 0.181 0.000 0.958 69 K CB -0.301 32.266 32.500 0.112 0.000 0.766 69 K HN 0.888 nan 8.250 nan 0.000 0.474 70 E N -1.534 118.827 120.200 0.269 0.000 2.736 70 E HA 0.237 4.587 4.350 0.000 0.000 0.208 70 E C 0.584 177.100 176.600 -0.139 0.000 0.996 70 E CA 0.209 56.672 56.400 0.106 0.000 1.104 70 E CB 0.216 29.939 29.700 0.038 0.000 1.111 70 E HN 0.102 nan 8.360 nan 0.000 0.455 71 G N 1.543 110.321 108.800 -0.038 0.000 2.189 71 G HA2 -0.402 3.558 3.960 0.000 0.000 0.267 71 G HA3 -0.402 3.558 3.960 0.000 0.000 0.267 71 G C 0.216 175.144 174.900 0.047 0.000 0.975 71 G CA 0.651 45.636 45.100 -0.191 0.000 0.644 71 G HN 0.370 nan 8.290 nan 0.000 0.537 72 K N 0.055 120.528 120.400 0.122 0.000 2.322 72 K HA 0.508 4.828 4.320 0.000 0.000 0.283 72 K C -0.010 176.754 176.600 0.273 0.000 1.042 72 K CA -0.797 55.577 56.287 0.145 0.000 0.958 72 K CB 0.301 32.867 32.500 0.111 0.000 0.984 72 K HN 0.052 nan 8.250 nan 0.000 0.473 73 L N 6.042 127.397 121.223 0.219 0.000 2.305 73 L HA 0.293 4.633 4.340 0.000 0.000 0.281 73 L C -0.644 176.396 176.870 0.282 0.000 1.085 73 L CA 0.117 55.092 54.840 0.224 0.000 0.813 73 L CB 0.305 42.443 42.059 0.132 0.000 1.157 73 L HN 0.593 nan 8.230 nan 0.000 0.436 74 Y N 2.138 122.512 120.300 0.124 0.000 2.889 74 Y HA 0.930 5.481 4.550 0.002 0.000 0.317 74 Y C -1.089 174.891 175.900 0.133 0.000 1.414 74 Y CA -1.497 56.662 58.100 0.098 0.000 1.091 74 Y CB 1.443 39.958 38.460 0.092 0.000 1.358 74 Y HN 0.526 nan 8.280 nan 0.000 0.487 75 A N 1.313 124.310 122.820 0.295 0.000 2.414 75 A HA 0.530 4.851 4.320 0.000 0.000 0.286 75 A C -0.639 177.234 177.584 0.483 0.000 1.073 75 A CA -0.959 51.232 52.037 0.256 0.000 0.727 75 A CB 1.396 20.517 19.000 0.202 0.000 1.215 75 A HN 0.744 nan 8.150 nan 0.000 0.430 76 K N 0.502 121.159 120.400 0.428 0.000 2.293 76 K HA 0.250 4.570 4.320 0.000 0.000 0.198 76 K C 0.861 177.674 176.600 0.355 0.000 1.066 76 K CA 1.047 57.588 56.287 0.423 0.000 1.070 76 K CB 0.087 32.747 32.500 0.268 0.000 1.374 76 K HN 0.821 nan 8.250 nan 0.000 0.461 77 Q N -1.799 118.121 119.800 0.199 0.000 7.918 77 Q HA -0.044 4.297 4.340 0.000 0.000 0.368 77 Q C -1.078 174.961 176.000 0.066 0.000 0.943 77 Q CA 0.196 56.006 55.803 0.011 0.000 0.541 77 Q CB 0.124 28.672 28.738 -0.317 0.000 0.180 77 Q HN 0.315 nan 8.270 nan 0.000 0.896 78 T N 3.226 117.784 114.554 0.007 0.000 2.842 78 T HA 0.515 4.866 4.350 0.000 0.000 0.308 78 T C -2.703 171.899 174.700 -0.162 0.000 1.041 78 T CA -1.069 60.989 62.100 -0.069 0.000 0.964 78 T CB 1.662 70.511 68.868 -0.032 0.000 0.972 78 T HN 0.035 nan 8.240 nan 0.000 0.460 79 P HA 0.257 nan 4.420 nan 0.000 0.270 79 P C -0.433 176.736 177.300 -0.217 0.000 1.227 79 P CA -0.263 62.570 63.100 -0.446 0.000 0.788 79 P CB 0.540 31.876 31.700 -0.606 0.000 0.926 80 N N -1.972 116.614 118.700 -0.189 0.000 3.106 80 N HA 0.087 4.827 4.740 0.000 0.000 0.253 80 N C 0.046 175.464 175.510 -0.153 0.000 1.506 80 N CA -0.773 52.204 53.050 -0.122 0.000 0.876 80 N CB 0.148 38.602 38.487 -0.055 0.000 1.452 80 N HN 0.321 nan 8.380 nan 0.000 0.542 81 E N -0.682 119.434 120.200 -0.140 0.000 2.515 81 E HA -0.081 4.270 4.350 0.000 0.000 0.201 81 E C -0.053 176.389 176.600 -0.263 0.000 1.071 81 E CA 0.622 56.909 56.400 -0.188 0.000 0.880 81 E CB 0.056 29.653 29.700 -0.172 0.000 0.828 81 E HN 0.586 nan 8.360 nan 0.000 0.540 82 E N -0.878 119.191 120.200 -0.220 0.000 2.481 82 E HA -0.055 4.295 4.350 0.000 0.000 0.195 82 E C 1.374 177.744 176.600 -0.383 0.000 1.047 82 E CA 0.023 56.264 56.400 -0.265 0.000 0.867 82 E CB 0.230 29.891 29.700 -0.064 0.000 0.858 82 E HN 0.258 nan 8.360 nan 0.000 0.513 83 C N 0.952 120.059 119.300 -0.322 0.000 2.697 83 C HA 0.216 4.676 4.460 0.000 0.000 0.267 83 C C 0.852 175.672 174.990 -0.283 0.000 1.278 83 C CA -0.300 58.576 59.018 -0.237 0.000 1.708 83 C CB -0.626 26.992 27.740 -0.202 0.000 1.860 83 C HN 0.256 nan 8.230 nan 0.000 0.589 84 L N 0.723 121.658 121.223 -0.479 0.000 2.307 84 L HA 0.525 4.866 4.340 0.000 0.000 0.282 84 L C -0.883 175.570 176.870 -0.695 0.000 1.051 84 L CA -0.038 54.571 54.840 -0.385 0.000 0.804 84 L CB 0.933 42.852 42.059 -0.235 0.000 1.197 84 L HN 0.091 nan 8.230 nan 0.000 0.431 85 F N 2.545 122.490 119.950 -0.007 0.000 2.556 85 F HA 0.372 4.899 4.527 -0.000 0.000 0.314 85 F C -0.015 175.829 175.800 0.074 0.000 1.106 85 F CA -0.558 57.462 58.000 0.033 0.000 0.911 85 F CB 1.905 40.939 39.000 0.056 0.000 1.190 85 F HN 0.244 nan 8.300 nan 0.000 0.448 86 L N 3.543 124.906 121.223 0.233 0.000 2.407 86 L HA 0.219 4.559 4.340 0.000 0.000 0.282 86 L C 0.172 177.185 176.870 0.239 0.000 1.110 86 L CA 0.047 54.983 54.840 0.159 0.000 0.863 86 L CB 0.232 42.331 42.059 0.067 0.000 1.207 86 L HN 0.682 nan 8.230 nan 0.000 0.454 87 E N 6.053 126.396 120.200 0.238 0.000 2.227 87 E HA 0.364 4.714 4.350 0.000 0.000 0.282 87 E C -0.938 175.720 176.600 0.097 0.000 1.015 87 E CA -0.622 55.914 56.400 0.227 0.000 0.823 87 E CB 0.817 30.695 29.700 0.297 0.000 1.081 87 E HN 0.574 nan 8.360 nan 0.000 0.396 88 R N 3.166 123.674 120.500 0.012 0.000 2.686 88 R HA 0.428 4.769 4.340 0.000 0.000 0.286 88 R C -1.169 175.148 176.300 0.027 0.000 0.969 88 R CA -1.036 55.089 56.100 0.041 0.000 0.898 88 R CB 1.506 31.856 30.300 0.083 0.000 1.183 88 R HN 0.420 nan 8.270 nan 0.000 0.456 89 L N 1.707 122.964 121.223 0.057 0.000 2.309 89 L HA 0.373 4.713 4.340 0.000 0.000 0.282 89 L C -0.275 176.622 176.870 0.045 0.000 1.036 89 L CA -0.081 54.799 54.840 0.067 0.000 0.806 89 L CB 1.162 43.281 42.059 0.100 0.000 1.220 89 L HN 0.500 nan 8.230 nan 0.000 0.429 90 E N 2.941 123.146 120.200 0.008 0.000 2.292 90 E HA 0.191 4.542 4.350 0.000 0.000 0.258 90 E C 0.329 176.808 176.600 -0.202 0.000 1.115 90 E CA -0.438 55.935 56.400 -0.046 0.000 0.929 90 E CB 0.833 30.505 29.700 -0.047 0.000 1.161 90 E HN 0.634 nan 8.360 nan 0.000 0.453 91 E N 0.345 120.440 120.200 -0.175 0.000 2.152 91 E HA -0.115 4.236 4.350 0.000 0.000 0.192 91 E C 0.670 176.980 176.600 -0.484 0.000 0.983 91 E CA 0.409 56.667 56.400 -0.236 0.000 0.818 91 E CB 0.067 29.722 29.700 -0.075 0.000 0.758 91 E HN 0.255 nan 8.360 nan 0.000 0.467 92 N N 0.543 119.055 118.700 -0.314 0.000 2.467 92 N HA -0.057 4.683 4.740 0.000 0.000 0.262 92 N C -0.053 175.234 175.510 -0.372 0.000 1.234 92 N CA 0.250 53.178 53.050 -0.202 0.000 0.952 92 N CB 0.542 38.990 38.487 -0.065 0.000 1.158 92 N HN 0.027 nan 8.380 nan 0.000 0.463 93 H N 1.623 120.795 119.070 0.171 0.000 2.660 93 H HA 0.086 4.642 4.556 0.000 0.000 0.310 93 H C -0.330 175.095 175.328 0.162 0.000 1.080 93 H CA -0.122 56.008 56.048 0.136 0.000 1.145 93 H CB -0.300 29.504 29.762 0.071 0.000 1.432 93 H HN 0.461 nan 8.280 nan 0.000 0.542 94 Y N 1.132 121.446 120.300 0.023 0.000 2.289 94 Y HA 0.087 4.637 4.550 0.000 0.000 0.332 94 Y C 0.784 176.698 175.900 0.024 0.000 1.324 94 Y CA -0.164 57.963 58.100 0.046 0.000 1.478 94 Y CB 0.742 39.202 38.460 -0.000 0.000 1.378 94 Y HN 0.106 nan 8.280 nan 0.000 0.558 95 N N -1.084 117.759 118.700 0.239 0.000 2.362 95 N HA 0.549 5.289 4.740 0.000 0.000 0.299 95 N C -1.303 174.167 175.510 -0.067 0.000 1.170 95 N CA -0.635 52.432 53.050 0.027 0.000 0.825 95 N CB 1.934 40.390 38.487 -0.051 0.000 1.299 95 N HN 0.412 nan 8.380 nan 0.000 0.502 96 T N 0.633 115.042 114.554 -0.242 0.000 2.907 96 T HA 0.546 4.896 4.350 0.000 0.000 0.292 96 T C -1.640 172.817 174.700 -0.405 0.000 1.043 96 T CA -0.362 61.678 62.100 -0.100 0.000 1.003 96 T CB 0.499 69.499 68.868 0.220 0.000 1.084 96 T HN 0.287 nan 8.240 nan 0.000 0.483 97 Y N 1.996 122.525 120.300 0.381 0.000 2.329 97 Y HA 0.574 5.125 4.550 0.001 0.000 0.328 97 Y C -0.103 175.944 175.900 0.246 0.000 0.992 97 Y CA -0.897 57.339 58.100 0.227 0.000 1.151 97 Y CB 1.077 39.528 38.460 -0.015 0.000 1.150 97 Y HN 0.385 nan 8.280 nan 0.000 0.450 98 I N 2.170 122.897 120.570 0.262 0.000 2.412 98 I HA 0.254 4.424 4.170 0.000 0.000 0.296 98 I C 0.341 176.595 176.117 0.228 0.000 0.987 98 I CA -0.829 60.505 61.300 0.057 0.000 1.180 98 I CB 1.863 39.749 38.000 -0.190 0.000 1.340 98 I HN 0.552 nan 8.210 nan 0.000 0.455 99 S N 5.256 121.086 115.700 0.217 0.000 2.546 99 S HA 0.008 4.479 4.470 0.000 0.000 0.290 99 S C 1.188 175.678 174.600 -0.184 0.000 1.290 99 S CA -0.027 58.168 58.200 -0.008 0.000 1.069 99 S CB 0.577 63.792 63.200 0.025 0.000 0.846 99 S HN 0.622 nan 8.310 nan 0.000 0.495 100 K N 3.903 124.118 120.400 -0.308 0.000 2.057 100 K HA -0.041 4.279 4.320 0.000 0.000 0.206 100 K C 1.907 178.322 176.600 -0.307 0.000 1.050 100 K CA 1.245 57.382 56.287 -0.250 0.000 0.935 100 K CB -0.190 32.166 32.500 -0.240 0.000 0.715 100 K HN 0.650 nan 8.250 nan 0.000 0.439 101 K N -0.205 119.916 120.400 -0.465 0.000 2.097 101 K HA -0.145 4.175 4.320 0.000 0.000 0.206 101 K C 0.610 176.847 176.600 -0.605 0.000 1.049 101 K CA 1.324 57.252 56.287 -0.598 0.000 0.933 101 K CB -0.113 31.814 32.500 -0.955 0.000 0.717 101 K HN 0.417 nan 8.250 nan 0.000 0.442 102 H N -0.831 118.041 119.070 -0.331 0.000 2.502 102 H HA 0.353 4.909 4.556 0.000 0.000 0.268 102 H C -0.380 174.686 175.328 -0.437 0.000 1.177 102 H CA -0.783 54.943 56.048 -0.537 0.000 0.961 102 H CB 0.746 29.886 29.762 -1.036 0.000 1.737 102 H HN 0.095 nan 8.280 nan 0.000 0.569 103 A N 0.615 123.303 122.820 -0.219 0.000 2.287 103 A HA 0.322 4.642 4.320 0.000 0.000 0.273 103 A C 0.718 178.214 177.584 -0.147 0.000 1.091 103 A CA -0.298 51.639 52.037 -0.167 0.000 0.817 103 A CB 0.278 19.198 19.000 -0.133 0.000 1.069 103 A HN 0.746 nan 8.150 nan 0.000 0.492 104 E N -1.341 118.792 120.200 -0.113 0.000 3.916 104 E HA -0.200 4.150 4.350 0.000 0.000 0.331 104 E C 0.447 177.011 176.600 -0.060 0.000 0.729 104 E CA 1.569 57.923 56.400 -0.076 0.000 1.222 104 E CB -0.680 28.979 29.700 -0.067 0.000 1.633 104 E HN 0.663 nan 8.360 nan 0.000 0.437 105 K N -0.351 119.991 120.400 -0.097 0.000 2.438 105 K HA 0.194 4.514 4.320 0.000 0.000 0.206 105 K C 0.080 176.716 176.600 0.060 0.000 1.081 105 K CA -0.052 56.198 56.287 -0.061 0.000 1.053 105 K CB 0.318 32.665 32.500 -0.255 0.000 0.908 105 K HN 0.042 nan 8.250 nan 0.000 0.556 106 N N 1.622 120.320 118.700 -0.004 0.000 2.686 106 N HA -0.169 4.571 4.740 0.000 0.000 0.261 106 N C -1.470 174.172 175.510 0.222 0.000 1.001 106 N CA 0.794 53.848 53.050 0.007 0.000 0.764 106 N CB -1.386 37.142 38.487 0.068 0.000 0.898 106 N HN 0.296 nan 8.380 nan 0.000 0.544 107 W N 1.117 122.385 121.300 -0.054 0.000 2.357 107 W HA 0.429 5.089 4.660 -0.000 0.000 0.317 107 W C 0.551 177.087 176.519 0.028 0.000 1.101 107 W CA -0.867 56.517 57.345 0.065 0.000 1.380 107 W CB -0.633 28.911 29.460 0.140 0.000 1.266 107 W HN 0.039 nan 8.180 nan 0.000 0.419 108 F N 1.397 121.576 119.950 0.381 0.000 2.380 108 F HA 0.325 4.852 4.527 0.000 0.000 0.325 108 F C 0.783 176.763 175.800 0.300 0.000 1.136 108 F CA -0.708 57.484 58.000 0.320 0.000 1.171 108 F CB 0.461 39.613 39.000 0.253 0.000 1.230 108 F HN -0.243 nan 8.300 nan 0.000 0.554 109 V N 1.494 121.707 119.914 0.498 0.000 2.546 109 V HA 0.681 4.801 4.120 0.000 0.000 0.284 109 V C 0.386 176.754 176.094 0.455 0.000 1.050 109 V CA -0.061 62.430 62.300 0.320 0.000 0.981 109 V CB 0.770 32.622 31.823 0.049 0.000 0.990 109 V HN 0.894 nan 8.190 nan 0.000 0.474 110 G N 4.041 113.044 108.800 0.339 0.000 2.698 110 G HA2 0.677 4.637 3.960 0.000 0.000 0.293 110 G HA3 0.677 4.637 3.960 0.000 0.000 0.293 110 G C -1.920 173.090 174.900 0.183 0.000 1.437 110 G CA -0.686 44.594 45.100 0.301 0.000 0.852 110 G HN 0.573 nan 8.290 nan 0.000 0.499 111 L N 1.168 122.448 121.223 0.094 0.000 2.376 111 L HA 0.437 4.777 4.340 0.000 0.000 0.275 111 L C 0.421 177.234 176.870 -0.096 0.000 0.987 111 L CA -0.832 53.991 54.840 -0.028 0.000 0.828 111 L CB 2.189 44.239 42.059 -0.015 0.000 1.249 111 L HN 0.446 nan 8.230 nan 0.000 0.409 112 K N 1.847 122.169 120.400 -0.130 0.000 2.187 112 K HA 0.114 4.435 4.320 0.000 0.000 0.247 112 K C 0.789 177.346 176.600 -0.072 0.000 1.019 112 K CA -0.251 55.977 56.287 -0.098 0.000 0.893 112 K CB 0.780 33.221 32.500 -0.098 0.000 1.025 112 K HN 0.448 nan 8.250 nan 0.000 0.500 113 K N 1.062 121.472 120.400 0.016 0.000 2.103 113 K HA -0.167 4.154 4.320 0.000 0.000 0.207 113 K C 1.353 178.108 176.600 0.259 0.000 1.048 113 K CA 1.710 58.086 56.287 0.147 0.000 0.930 113 K CB -0.193 32.357 32.500 0.082 0.000 0.716 113 K HN 0.541 nan 8.250 nan 0.000 0.444 114 N N -0.150 118.584 118.700 0.056 0.000 2.521 114 N HA -0.031 4.709 4.740 0.000 0.000 0.188 114 N C 1.074 176.385 175.510 -0.332 0.000 1.146 114 N CA 1.114 54.177 53.050 0.021 0.000 0.893 114 N CB 0.376 38.849 38.487 -0.023 0.000 0.975 114 N HN 0.299 nan 8.380 nan 0.000 0.451 115 G N -1.065 107.250 108.800 -0.807 0.000 2.217 115 G HA2 -0.286 3.674 3.960 0.000 0.000 0.246 115 G HA3 -0.286 3.674 3.960 0.000 0.000 0.246 115 G C 0.087 174.524 174.900 -0.771 0.000 0.990 115 G CA 0.261 44.362 45.100 -1.664 0.000 0.627 115 G HN 0.465 nan 8.290 nan 0.000 0.522 116 S N 0.136 115.577 115.700 -0.431 0.000 2.576 116 S HA 0.389 4.859 4.470 0.000 0.000 0.272 116 S C 1.006 175.501 174.600 -0.176 0.000 1.352 116 S CA 0.312 58.367 58.200 -0.242 0.000 1.021 116 S CB 0.782 63.890 63.200 -0.154 0.000 0.887 116 S HN 0.725 nan 8.310 nan 0.000 0.542 117 C N 3.280 122.518 119.300 -0.102 0.000 2.527 117 C HA 0.327 4.787 4.460 0.000 0.000 0.396 117 C C 0.951 175.929 174.990 -0.020 0.000 1.289 117 C CA -0.962 58.033 59.018 -0.038 0.000 2.047 117 C CB -0.642 27.096 27.740 -0.003 0.000 2.568 117 C HN 0.691 nan 8.230 nan 0.000 0.573 118 K N 2.254 122.661 120.400 0.011 0.000 2.202 118 K HA 0.284 4.604 4.320 0.000 0.000 0.264 118 K C 0.166 176.774 176.600 0.013 0.000 1.010 118 K CA -0.360 55.933 56.287 0.010 0.000 0.940 118 K CB 0.532 33.058 32.500 0.043 0.000 0.983 118 K HN 0.563 nan 8.250 nan 0.000 0.475 119 R N 0.649 121.128 120.500 -0.034 0.000 2.390 119 R HA 0.063 4.403 4.340 0.000 0.000 0.291 119 R C 1.403 177.610 176.300 -0.156 0.000 1.070 119 R CA -0.029 56.014 56.100 -0.094 0.000 1.014 119 R CB 0.790 31.003 30.300 -0.144 0.000 1.007 119 R HN 0.961 nan 8.270 nan 0.000 0.466 120 G N 3.979 112.641 108.800 -0.230 0.000 2.505 120 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 120 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 120 G C -1.116 173.285 174.900 -0.830 0.000 1.145 120 G CA 0.616 45.515 45.100 -0.334 0.000 0.761 120 G HN 0.455 nan 8.290 nan 0.000 0.571 121 P HA 0.020 nan 4.420 nan 0.000 0.219 121 P C 1.849 179.015 177.300 -0.224 0.000 1.150 121 P CA 0.724 63.412 63.100 -0.687 0.000 0.814 121 P CB 0.028 31.400 31.700 -0.547 0.000 0.787 122 R N 0.116 120.513 120.500 -0.173 0.000 2.189 122 R HA -0.018 4.322 4.340 0.000 0.000 0.218 122 R C 0.547 176.867 176.300 0.033 0.000 1.074 122 R CA 0.885 56.951 56.100 -0.056 0.000 0.991 122 R CB -0.622 29.643 30.300 -0.059 0.000 0.883 122 R HN 0.246 nan 8.270 nan 0.000 0.457 123 T N -1.289 113.313 114.554 0.081 0.000 2.918 123 T HA 0.088 4.438 4.350 0.000 0.000 0.302 123 T C -0.480 174.428 174.700 0.347 0.000 1.045 123 T CA -0.384 61.841 62.100 0.210 0.000 1.114 123 T CB 1.248 70.315 68.868 0.332 0.000 0.965 123 T HN 0.320 nan 8.240 nan 0.000 0.540 124 H N 0.934 120.094 119.070 0.150 0.000 3.012 124 H HA 0.367 4.924 4.556 0.000 0.000 0.367 124 H C -1.854 173.470 175.328 -0.008 0.000 1.211 124 H CA -1.112 55.035 56.048 0.166 0.000 1.139 124 H CB 1.211 31.032 29.762 0.097 0.000 1.838 124 H HN 0.774 nan 8.280 nan 0.000 0.550 125 Y N 3.197 123.050 120.300 -0.746 0.000 2.544 125 Y HA 0.342 4.892 4.550 0.000 0.000 0.330 125 Y C 1.275 176.862 175.900 -0.522 0.000 1.136 125 Y CA 1.931 59.622 58.100 -0.682 0.000 1.417 125 Y CB 0.207 38.431 38.460 -0.394 0.000 1.229 125 Y HN 0.943 nan 8.280 nan 0.000 0.532 126 G N 3.790 112.105 108.800 -0.808 0.000 2.184 126 G HA2 -0.198 3.763 3.960 0.000 0.000 0.206 126 G HA3 -0.198 3.763 3.960 0.000 0.000 0.206 126 G C -0.072 174.621 174.900 -0.346 0.000 0.995 126 G CA -0.262 44.512 45.100 -0.543 0.000 0.651 126 G HN 0.591 nan 8.290 nan 0.000 0.511 127 Q N -0.123 119.468 119.800 -0.348 0.000 2.299 127 Q HA 0.450 4.790 4.340 0.000 0.000 0.246 127 Q C 0.989 176.812 176.000 -0.295 0.000 0.935 127 Q CA -0.291 55.372 55.803 -0.234 0.000 0.887 127 Q CB 1.023 29.659 28.738 -0.170 0.000 1.223 127 Q HN 0.297 nan 8.270 nan 0.000 0.439 128 K N 0.800 121.059 120.400 -0.236 0.000 2.305 128 K HA -0.010 4.310 4.320 0.000 0.000 0.199 128 K C 1.707 178.140 176.600 -0.277 0.000 1.047 128 K CA 0.714 56.841 56.287 -0.268 0.000 0.976 128 K CB 0.148 32.526 32.500 -0.202 0.000 0.765 128 K HN 0.618 nan 8.250 nan 0.000 0.474 129 A N 2.057 124.749 122.820 -0.213 0.000 1.972 129 A HA -0.132 4.188 4.320 0.000 0.000 0.219 129 A C 2.039 179.478 177.584 -0.243 0.000 1.169 129 A CA 1.255 53.179 52.037 -0.188 0.000 0.635 129 A CB -0.647 18.296 19.000 -0.094 0.000 0.810 129 A HN 0.460 nan 8.150 nan 0.000 0.446 130 I N -3.351 117.083 120.570 -0.227 0.000 3.793 130 I HA 0.326 4.496 4.170 0.000 0.000 0.315 130 I C -0.166 175.836 176.117 -0.192 0.000 1.275 130 I CA -0.157 61.087 61.300 -0.093 0.000 1.214 130 I CB -0.056 37.850 38.000 -0.157 0.000 1.018 130 I HN -0.011 nan 8.210 nan 0.000 0.439 131 L N 2.064 123.015 121.223 -0.455 0.000 2.265 131 L HA 0.462 4.803 4.340 0.000 0.000 0.288 131 L C -0.893 175.762 176.870 -0.358 0.000 1.058 131 L CA -0.232 54.410 54.840 -0.331 0.000 0.809 131 L CB 0.850 42.631 42.059 -0.463 0.000 1.179 131 L HN 0.019 nan 8.230 nan 0.000 0.429 132 F N 3.953 124.084 119.950 0.303 0.000 2.538 132 F HA 0.561 5.089 4.527 0.000 0.000 0.325 132 F C -0.349 175.619 175.800 0.280 0.000 1.066 132 F CA -0.860 57.335 58.000 0.325 0.000 0.946 132 F CB 1.780 40.982 39.000 0.336 0.000 1.199 132 F HN 0.121 nan 8.300 nan 0.000 0.473 133 L N 4.417 125.843 121.223 0.337 0.000 2.415 133 L HA 0.553 4.893 4.340 0.000 0.000 0.268 133 L C -2.744 174.255 176.870 0.215 0.000 0.984 133 L CA -2.927 51.943 54.840 0.050 0.000 0.853 133 L CB 1.445 43.359 42.059 -0.241 0.000 1.215 133 L HN 0.207 nan 8.230 nan 0.000 0.419 134 P HA 0.317 nan 4.420 nan 0.000 0.280 134 P C -0.828 176.546 177.300 0.124 0.000 1.300 134 P CA -0.080 63.133 63.100 0.188 0.000 0.785 134 P CB 0.513 32.317 31.700 0.172 0.000 0.874 135 L N 6.308 127.614 121.223 0.138 0.000 2.357 135 L HA 0.480 4.820 4.340 0.000 0.000 0.273 135 L C -2.161 174.744 176.870 0.057 0.000 1.080 135 L CA -2.553 52.337 54.840 0.084 0.000 0.803 135 L CB 0.970 43.094 42.059 0.108 0.000 1.174 135 L HN 0.114 nan 8.230 nan 0.000 0.443 136 P HA 0.047 nan 4.420 nan 0.000 0.275 136 P C -0.021 177.281 177.300 0.002 0.000 1.227 136 P CA -0.259 62.849 63.100 0.015 0.000 0.781 136 P CB 0.919 32.623 31.700 0.006 0.000 0.906 137 V N 2.104 122.015 119.914 -0.005 0.000 3.140 137 V HA 0.043 4.164 4.120 0.000 0.000 0.379 137 V C 1.417 177.499 176.094 -0.020 0.000 1.296 137 V CA 0.948 63.237 62.300 -0.019 0.000 1.351 137 V CB -0.714 31.093 31.823 -0.026 0.000 1.311 137 V HN 0.600 nan 8.190 nan 0.000 0.508 138 S N -0.327 115.364 115.700 -0.015 0.000 2.696 138 S HA 0.423 4.894 4.470 0.000 0.000 0.172 138 S C 0.684 175.275 174.600 -0.016 0.000 0.767 138 S CA 0.854 59.045 58.200 -0.015 0.000 0.856 138 S CB 0.625 63.818 63.200 -0.011 0.000 0.782 138 S HN 0.815 nan 8.310 nan 0.000 0.582 139 S N 0.000 115.692 115.700 -0.014 0.000 2.498 139 S HA 0.000 4.470 4.470 0.000 0.000 0.327 139 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 139 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517