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 1n43_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYAQL GSTFIVTAGA DGALTGTYES AVGNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 16 G C 0.000 174.769 174.900 -0.218 0.000 0.946 16 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 17 I N 2.271 122.554 120.570 -0.478 0.000 2.406 17 I HA 0.075 4.246 4.170 0.002 0.000 0.249 17 I C 1.198 177.286 176.117 -0.049 0.000 1.122 17 I CA 0.867 61.961 61.300 -0.343 0.000 1.431 17 I CB -0.143 37.455 38.000 -0.668 0.000 1.087 17 I HN -0.015 nan 8.210 nan 0.000 0.424 18 T N 1.790 116.239 114.554 -0.174 0.000 2.908 18 T HA 0.386 4.737 4.350 0.002 0.000 0.301 18 T C 0.381 175.004 174.700 -0.128 0.000 1.019 18 T CA 0.908 62.912 62.100 -0.159 0.000 1.152 18 T CB 0.458 69.233 68.868 -0.156 0.000 0.966 18 T HN 0.686 nan 8.240 nan 0.000 0.540 19 G N 2.714 111.403 108.800 -0.185 0.000 2.270 19 G HA2 0.105 4.066 3.960 0.002 0.000 0.268 19 G HA3 0.105 4.066 3.960 0.002 0.000 0.268 19 G C -0.730 173.950 174.900 -0.367 0.000 1.312 19 G CA -0.822 44.115 45.100 -0.271 0.000 1.050 19 G HN 0.740 nan 8.290 nan 0.000 0.474 20 T N 0.697 114.954 114.554 -0.495 0.000 2.795 20 T HA 0.614 4.965 4.350 0.002 0.000 0.282 20 T C -1.041 173.147 174.700 -0.852 0.000 0.980 20 T CA 0.274 62.030 62.100 -0.574 0.000 1.012 20 T CB 0.936 69.513 68.868 -0.484 0.000 0.936 20 T HN 0.485 nan 8.240 nan 0.000 0.457 21 W N 1.679 122.556 121.300 -0.704 0.000 2.864 21 W HA 0.615 5.277 4.660 0.004 0.000 0.343 21 W C -1.235 175.071 176.519 -0.355 0.000 1.109 21 W CA -0.988 56.101 57.345 -0.427 0.000 1.192 21 W CB 1.265 30.580 29.460 -0.242 0.000 1.426 21 W HN 0.579 nan 8.180 nan 0.000 0.529 22 Y N 1.430 122.040 120.300 0.517 0.000 2.361 22 Y HA 0.647 5.202 4.550 0.008 0.000 0.337 22 Y C 0.512 176.615 175.900 0.338 0.000 0.965 22 Y CA -1.512 56.800 58.100 0.353 0.000 1.091 22 Y CB 1.390 39.947 38.460 0.162 0.000 1.182 22 Y HN 0.485 nan 8.280 nan 0.000 0.450 23 A N 3.076 126.083 122.820 0.311 0.000 2.351 23 A HA 0.147 4.468 4.320 0.002 0.000 0.257 23 A C 1.367 178.965 177.584 0.022 0.000 1.087 23 A CA -0.587 51.378 52.037 -0.119 0.000 0.798 23 A CB 0.637 19.565 19.000 -0.120 0.000 1.033 23 A HN 0.876 nan 8.150 nan 0.000 0.488 24 Q N 2.076 121.860 119.800 -0.027 0.000 2.170 24 Q HA -0.164 4.177 4.340 0.002 0.000 0.203 24 Q C 1.422 177.445 176.000 0.038 0.000 0.976 24 Q CA 1.749 57.570 55.803 0.031 0.000 0.858 24 Q CB -0.574 28.184 28.738 0.035 0.000 0.907 24 Q HN 0.778 nan 8.270 nan 0.000 0.433 25 L N -0.033 121.212 121.223 0.037 0.000 2.261 25 L HA -0.115 4.226 4.340 0.002 0.000 0.216 25 L C 1.540 178.447 176.870 0.061 0.000 1.114 25 L CA 1.475 56.347 54.840 0.054 0.000 0.777 25 L CB -0.376 41.730 42.059 0.078 0.000 0.910 25 L HN 0.666 nan 8.230 nan 0.000 0.440 26 G N -1.960 106.886 108.800 0.077 0.000 2.278 26 G HA2 -0.227 3.734 3.960 0.002 0.000 0.210 26 G HA3 -0.227 3.734 3.960 0.002 0.000 0.210 26 G C 0.392 175.365 174.900 0.123 0.000 1.000 26 G CA 0.139 45.291 45.100 0.086 0.000 0.635 26 G HN 0.292 nan 8.290 nan 0.000 0.495 27 S N 0.930 116.707 115.700 0.129 0.000 2.566 27 S HA 0.503 4.974 4.470 0.002 0.000 0.280 27 S C 0.301 174.945 174.600 0.073 0.000 1.343 27 S CA 0.920 59.177 58.200 0.094 0.000 1.036 27 S CB 1.225 64.526 63.200 0.168 0.000 0.866 27 S HN 0.485 nan 8.310 nan 0.000 0.526 28 T N 2.921 117.422 114.554 -0.088 0.000 2.824 28 T HA 0.526 4.877 4.350 0.002 0.000 0.282 28 T C -1.229 173.294 174.700 -0.296 0.000 0.993 28 T CA -0.318 61.736 62.100 -0.075 0.000 0.967 28 T CB 0.597 69.467 68.868 0.003 0.000 0.960 28 T HN 0.423 nan 8.240 nan 0.000 0.441 29 F N 4.752 124.457 119.950 -0.409 0.000 2.496 29 F HA 0.699 5.223 4.527 -0.006 0.000 0.341 29 F C -1.684 173.913 175.800 -0.339 0.000 1.134 29 F CA -1.924 55.788 58.000 -0.480 0.000 0.968 29 F CB 0.395 39.025 39.000 -0.616 0.000 1.205 29 F HN 0.415 nan 8.300 nan 0.000 0.436 30 I N 7.187 127.570 120.570 -0.312 0.000 2.406 30 I HA 0.577 4.748 4.170 0.002 0.000 0.290 30 I C -0.917 174.921 176.117 -0.464 0.000 0.999 30 I CA -0.902 60.144 61.300 -0.424 0.000 1.124 30 I CB 1.830 39.686 38.000 -0.241 0.000 1.289 30 I HN 0.469 nan 8.210 nan 0.000 0.441 31 V N 1.660 121.213 119.914 -0.601 0.000 2.962 31 V HA 0.667 4.788 4.120 0.002 0.000 0.313 31 V C -0.329 175.579 176.094 -0.309 0.000 1.099 31 V CA -0.575 61.441 62.300 -0.474 0.000 0.971 31 V CB 1.797 33.229 31.823 -0.652 0.000 1.028 31 V HN 0.618 nan 8.190 nan 0.000 0.430 32 T N 2.624 117.049 114.554 -0.216 0.000 2.786 32 T HA 0.727 5.078 4.350 0.002 0.000 0.283 32 T C 0.025 174.639 174.700 -0.143 0.000 0.992 32 T CA -0.025 61.979 62.100 -0.160 0.000 0.954 32 T CB 1.426 70.233 68.868 -0.102 0.000 0.934 32 T HN 1.252 nan 8.240 nan 0.000 0.440 33 A N 2.972 125.679 122.820 -0.187 0.000 2.260 33 A HA 0.697 5.018 4.320 0.002 0.000 0.312 33 A C 0.877 178.482 177.584 0.035 0.000 1.321 33 A CA -0.664 51.265 52.037 -0.181 0.000 0.928 33 A CB 0.017 18.606 19.000 -0.685 0.000 1.158 33 A HN 0.943 nan 8.150 nan 0.000 0.542 34 G N 0.986 109.889 108.800 0.171 0.000 2.491 34 G HA2 0.437 4.398 3.960 0.002 0.000 0.242 34 G HA3 0.437 4.398 3.960 0.002 0.000 0.242 34 G C 1.130 176.145 174.900 0.192 0.000 1.266 34 G CA 0.151 45.334 45.100 0.138 0.000 0.844 34 G HN 1.349 nan 8.290 nan 0.000 0.571 35 A N 1.707 124.587 122.820 0.100 0.000 1.986 35 A HA -0.165 4.156 4.320 0.002 0.000 0.220 35 A C 2.088 179.689 177.584 0.028 0.000 1.171 35 A CA 2.263 54.348 52.037 0.080 0.000 0.640 35 A CB -0.319 18.704 19.000 0.039 0.000 0.811 35 A HN 0.727 nan 8.150 nan 0.000 0.451 36 D N -2.122 118.278 120.400 -0.000 0.000 2.224 36 D HA 0.170 4.811 4.640 0.002 0.000 0.205 36 D C 1.301 177.507 176.300 -0.157 0.000 0.965 36 D CA 1.432 55.399 54.000 -0.054 0.000 0.852 36 D CB -0.636 40.148 40.800 -0.027 0.000 0.947 36 D HN 0.979 nan 8.370 nan 0.000 0.494 37 G N -0.428 108.238 108.800 -0.223 0.000 2.198 37 G HA2 0.057 4.018 3.960 0.002 0.000 0.156 37 G HA3 0.057 4.018 3.960 0.002 0.000 0.156 37 G C 0.300 175.106 174.900 -0.158 0.000 1.012 37 G CA 0.102 44.845 45.100 -0.595 0.000 0.692 37 G HN 0.713 nan 8.290 nan 0.000 0.492 38 A N 0.187 123.043 122.820 0.059 0.000 2.340 38 A HA 0.778 5.099 4.320 0.002 0.000 0.268 38 A C -0.349 177.363 177.584 0.213 0.000 1.100 38 A CA 0.046 52.151 52.037 0.113 0.000 0.803 38 A CB 0.858 19.897 19.000 0.065 0.000 1.043 38 A HN 0.822 nan 8.150 nan 0.000 0.488 39 L N 2.284 123.604 121.223 0.162 0.000 2.325 39 L HA 0.642 4.983 4.340 0.002 0.000 0.281 39 L C 0.415 177.316 176.870 0.052 0.000 1.004 39 L CA 0.360 55.263 54.840 0.105 0.000 0.823 39 L CB 1.563 43.712 42.059 0.150 0.000 1.236 39 L HN 0.932 nan 8.230 nan 0.000 0.415 40 T N 0.194 114.745 114.554 -0.004 0.000 2.916 40 T HA 0.982 5.333 4.350 0.002 0.000 0.305 40 T C -0.217 174.448 174.700 -0.058 0.000 1.119 40 T CA -0.092 62.001 62.100 -0.012 0.000 1.008 40 T CB 2.310 71.175 68.868 -0.005 0.000 1.129 40 T HN 0.948 nan 8.240 nan 0.000 0.480 41 G N 1.186 109.963 108.800 -0.038 0.000 2.455 41 G HA2 0.538 4.499 3.960 0.002 0.000 0.223 41 G HA3 0.538 4.499 3.960 0.002 0.000 0.223 41 G C -0.760 174.138 174.900 -0.004 0.000 1.226 41 G CA -0.017 45.048 45.100 -0.058 0.000 0.948 41 G HN 1.709 nan 8.290 nan 0.000 0.478 42 T N -2.676 111.883 114.554 0.008 0.000 2.896 42 T HA 0.704 5.055 4.350 0.002 0.000 0.297 42 T C -1.657 173.139 174.700 0.159 0.000 1.108 42 T CA -0.617 61.532 62.100 0.081 0.000 1.004 42 T CB 2.585 71.486 68.868 0.055 0.000 1.159 42 T HN 1.179 nan 8.240 nan 0.000 0.499 43 Y N 0.258 120.616 120.300 0.097 0.000 2.425 43 Y HA 0.612 5.168 4.550 0.011 0.000 0.344 43 Y C -0.537 175.537 175.900 0.291 0.000 0.969 43 Y CA -0.800 57.386 58.100 0.143 0.000 1.052 43 Y CB 2.080 40.565 38.460 0.042 0.000 1.215 43 Y HN 0.974 nan 8.280 nan 0.000 0.451 44 E N 3.679 123.948 120.200 0.115 0.000 2.216 44 E HA 0.364 4.715 4.350 0.002 0.000 0.260 44 E C -1.437 175.308 176.600 0.243 0.000 0.880 44 E CA -0.551 56.011 56.400 0.269 0.000 0.765 44 E CB 1.289 31.065 29.700 0.126 0.000 1.174 44 E HN 0.531 nan 8.360 nan 0.000 0.417 45 S N 2.948 118.921 115.700 0.454 0.000 2.537 45 S HA 0.441 4.912 4.470 0.002 0.000 0.275 45 S C 0.746 175.439 174.600 0.155 0.000 1.272 45 S CA 0.173 58.576 58.200 0.338 0.000 1.050 45 S CB 1.332 64.624 63.200 0.153 0.000 0.961 45 S HN 0.639 nan 8.310 nan 0.000 0.496 46 A N 3.974 126.863 122.820 0.116 0.000 2.169 46 A HA 0.394 4.715 4.320 0.002 0.000 0.212 46 A C 0.761 178.356 177.584 0.019 0.000 1.153 46 A CA 0.724 52.799 52.037 0.063 0.000 0.756 46 A CB -0.453 18.584 19.000 0.062 0.000 0.813 46 A HN 1.262 nan 8.150 nan 0.000 0.471 47 V N -5.577 114.326 119.914 -0.018 0.000 3.141 47 V HA 0.908 5.029 4.120 0.002 0.000 0.312 47 V C 0.363 176.352 176.094 -0.175 0.000 1.157 47 V CA -0.394 61.862 62.300 -0.074 0.000 1.041 47 V CB 0.744 32.527 31.823 -0.066 0.000 1.071 47 V HN 1.856 nan 8.190 nan 0.000 0.441 48 G N 1.506 110.203 108.800 -0.171 0.000 2.725 48 G HA2 -0.223 3.738 3.960 0.002 0.000 0.220 48 G HA3 -0.223 3.738 3.960 0.002 0.000 0.220 48 G C -0.190 174.583 174.900 -0.211 0.000 1.357 48 G CA 0.176 45.135 45.100 -0.236 0.000 0.866 48 G HN 1.640 nan 8.290 nan 0.000 0.548 49 N N 1.581 120.140 118.700 -0.236 0.000 3.027 49 N HA 0.510 5.251 4.740 0.002 0.000 0.309 49 N C 0.207 175.636 175.510 -0.134 0.000 1.222 49 N CA 1.153 54.116 53.050 -0.146 0.000 1.187 49 N CB -0.834 37.581 38.487 -0.119 0.000 1.458 49 N HN 1.394 nan 8.380 nan 0.000 0.535 50 A N 1.342 124.116 122.820 -0.075 0.000 2.549 50 A HA 0.638 4.959 4.320 0.002 0.000 0.297 50 A C -0.965 176.740 177.584 0.202 0.000 1.061 50 A CA -0.817 51.270 52.037 0.083 0.000 0.690 50 A CB 1.504 20.422 19.000 -0.137 0.000 1.287 50 A HN 0.457 nan 8.150 nan 0.000 0.402 51 E N 1.472 121.900 120.200 0.380 0.000 2.304 51 E HA 0.570 4.921 4.350 0.002 0.000 0.277 51 E C -0.222 176.414 176.600 0.059 0.000 0.898 51 E CA 0.241 56.735 56.400 0.157 0.000 0.764 51 E CB 1.660 31.397 29.700 0.062 0.000 1.216 51 E HN 1.955 nan 8.360 nan 0.000 0.419 52 S N 2.360 118.049 115.700 -0.019 0.000 3.569 52 S HA -0.210 4.261 4.470 0.002 0.000 0.635 52 S C -0.523 174.087 174.600 0.017 0.000 2.396 52 S CA 0.605 58.737 58.200 -0.113 0.000 2.612 52 S CB -0.273 62.675 63.200 -0.420 0.000 0.331 52 S HN 0.737 nan 8.310 nan 0.000 1.764 53 R N 0.166 120.643 120.500 -0.040 0.000 2.457 53 R HA 0.609 4.950 4.340 0.002 0.000 0.284 53 R C -1.097 175.156 176.300 -0.079 0.000 1.024 53 R CA -0.211 55.930 56.100 0.069 0.000 1.025 53 R CB 0.603 30.936 30.300 0.054 0.000 1.063 53 R HN 0.484 nan 8.270 nan 0.000 0.493 54 Y N -0.320 120.082 120.300 0.170 0.000 2.536 54 Y HA 0.265 4.795 4.550 -0.033 0.000 0.347 54 Y C 0.072 175.999 175.900 0.044 0.000 1.000 54 Y CA -1.018 57.142 58.100 0.100 0.000 1.051 54 Y CB 1.475 39.951 38.460 0.027 0.000 1.259 54 Y HN 0.175 nan 8.280 nan 0.000 0.468 55 V N 4.413 124.422 119.914 0.159 0.000 2.655 55 V HA 0.150 4.271 4.120 0.002 0.000 0.300 55 V C -0.231 175.903 176.094 0.067 0.000 1.044 55 V CA -0.107 62.244 62.300 0.085 0.000 1.095 55 V CB 0.167 32.022 31.823 0.054 0.000 0.952 55 V HN 0.561 nan 8.190 nan 0.000 0.485 56 L N 3.363 124.625 121.223 0.066 0.000 2.354 56 L HA 0.993 5.334 4.340 0.002 0.000 0.269 56 L C -0.393 176.520 176.870 0.072 0.000 1.005 56 L CA -0.161 54.725 54.840 0.076 0.000 0.819 56 L CB 2.238 44.341 42.059 0.074 0.000 1.311 56 L HN 0.502 nan 8.230 nan 0.000 0.423 57 T N 0.532 115.151 114.554 0.108 0.000 2.916 57 T HA 0.918 5.269 4.350 0.002 0.000 0.305 57 T C -0.462 174.339 174.700 0.169 0.000 1.119 57 T CA 0.133 62.296 62.100 0.105 0.000 1.008 57 T CB 1.516 70.425 68.868 0.068 0.000 1.129 57 T HN 1.333 nan 8.240 nan 0.000 0.480 58 G N 2.516 111.416 108.800 0.167 0.000 2.490 58 G HA2 0.656 4.617 3.960 0.002 0.000 0.308 58 G HA3 0.656 4.617 3.960 0.002 0.000 0.308 58 G C -2.088 172.916 174.900 0.174 0.000 1.286 58 G CA -0.758 44.467 45.100 0.209 0.000 0.825 58 G HN 0.701 nan 8.290 nan 0.000 0.479 59 R N -0.953 119.663 120.500 0.193 0.000 2.698 59 R HA 0.591 4.932 4.340 0.002 0.000 0.275 59 R C -1.614 174.825 176.300 0.232 0.000 1.001 59 R CA -0.647 55.545 56.100 0.154 0.000 0.896 59 R CB 1.745 32.087 30.300 0.071 0.000 1.218 59 R HN 0.893 nan 8.270 nan 0.000 0.462 60 Y N -2.052 118.282 120.300 0.057 0.000 2.609 60 Y HA 0.467 5.014 4.550 -0.006 0.000 0.342 60 Y C -0.761 175.161 175.900 0.037 0.000 1.058 60 Y CA -1.529 56.603 58.100 0.053 0.000 1.055 60 Y CB 1.148 39.625 38.460 0.030 0.000 1.292 60 Y HN 0.408 nan 8.280 nan 0.000 0.476 61 D N 1.376 121.809 120.400 0.055 0.000 2.344 61 D HA 0.129 4.770 4.640 0.002 0.000 0.253 61 D C 0.570 176.810 176.300 -0.100 0.000 1.255 61 D CA 0.339 54.310 54.000 -0.048 0.000 0.894 61 D CB 0.795 41.637 40.800 0.070 0.000 1.067 61 D HN 0.679 nan 8.370 nan 0.000 0.492 62 S N 2.219 117.695 115.700 -0.374 0.000 2.631 62 S HA 0.247 4.718 4.470 0.002 0.000 0.217 62 S C 0.799 175.396 174.600 -0.005 0.000 0.958 62 S CA -0.198 57.880 58.200 -0.203 0.000 0.920 62 S CB 0.274 63.262 63.200 -0.352 0.000 0.776 62 S HN 0.417 nan 8.310 nan 0.000 0.517 63 A N 2.453 125.273 122.820 -0.000 0.000 3.308 63 A HA 0.546 4.867 4.320 0.002 0.000 0.275 63 A C -2.463 175.150 177.584 0.049 0.000 0.950 63 A CA -1.296 50.758 52.037 0.027 0.000 0.987 63 A CB 0.188 19.190 19.000 0.004 0.000 1.146 63 A HN 0.407 nan 8.150 nan 0.000 0.488 64 P HA 0.313 nan 4.420 nan 0.000 0.270 64 P C 0.468 177.811 177.300 0.071 0.000 1.227 64 P CA 0.183 63.339 63.100 0.093 0.000 0.788 64 P CB 0.712 32.493 31.700 0.134 0.000 0.926 65 A N 1.098 123.958 122.820 0.066 0.000 2.327 65 A HA 0.380 4.701 4.320 0.002 0.000 0.255 65 A C 1.130 178.747 177.584 0.056 0.000 1.099 65 A CA 0.365 52.434 52.037 0.052 0.000 0.801 65 A CB -0.502 18.525 19.000 0.045 0.000 1.062 65 A HN 0.633 nan 8.150 nan 0.000 0.496 66 T N -2.329 112.253 114.554 0.046 0.000 3.085 66 T HA 0.132 4.483 4.350 0.002 0.000 0.264 66 T C 0.284 175.008 174.700 0.040 0.000 1.019 66 T CA 0.517 62.644 62.100 0.046 0.000 0.910 66 T CB -0.106 68.786 68.868 0.040 0.000 1.059 66 T HN 0.693 nan 8.240 nan 0.000 0.542 67 D N 1.556 121.978 120.400 0.037 0.000 2.349 67 D HA 0.201 4.842 4.640 0.002 0.000 0.224 67 D C 1.657 177.977 176.300 0.032 0.000 1.029 67 D CA 0.553 54.572 54.000 0.031 0.000 0.879 67 D CB -0.681 40.136 40.800 0.028 0.000 0.906 67 D HN 0.551 nan 8.370 nan 0.000 0.528 68 G N -0.709 108.114 108.800 0.038 0.000 2.159 68 G HA2 -0.241 3.720 3.960 0.002 0.000 0.227 68 G HA3 -0.241 3.720 3.960 0.002 0.000 0.227 68 G C 0.228 175.149 174.900 0.036 0.000 0.986 68 G CA 0.079 45.200 45.100 0.035 0.000 0.651 68 G HN 0.402 nan 8.290 nan 0.000 0.523 69 S N 0.638 116.364 115.700 0.043 0.000 2.564 69 S HA 0.552 5.023 4.470 0.002 0.000 0.278 69 S C 1.271 175.909 174.600 0.063 0.000 1.333 69 S CA 0.321 58.550 58.200 0.048 0.000 1.048 69 S CB 0.977 64.206 63.200 0.049 0.000 0.900 69 S HN 1.265 nan 8.310 nan 0.000 0.505 70 G N 1.879 110.714 108.800 0.060 0.000 2.716 70 G HA2 0.287 4.248 3.960 0.002 0.000 0.251 70 G HA3 0.287 4.248 3.960 0.002 0.000 0.251 70 G C -0.470 174.510 174.900 0.134 0.000 1.224 70 G CA -0.359 44.789 45.100 0.079 0.000 0.891 70 G HN 0.604 nan 8.290 nan 0.000 0.561 71 T N 0.809 115.489 114.554 0.209 0.000 2.743 71 T HA 0.546 4.897 4.350 0.002 0.000 0.292 71 T C 0.593 175.423 174.700 0.217 0.000 0.972 71 T CA 0.027 62.270 62.100 0.239 0.000 0.967 71 T CB 1.229 70.296 68.868 0.332 0.000 0.926 71 T HN 0.825 nan 8.240 nan 0.000 0.459 72 A N 4.335 127.259 122.820 0.173 0.000 2.440 72 A HA 0.640 4.961 4.320 0.002 0.000 0.251 72 A C -0.298 177.403 177.584 0.196 0.000 1.089 72 A CA -0.293 51.837 52.037 0.155 0.000 0.779 72 A CB -0.302 18.763 19.000 0.108 0.000 1.022 72 A HN 0.719 nan 8.150 nan 0.000 0.492 73 L N -0.803 120.539 121.223 0.197 0.000 2.838 73 L HA 1.012 5.353 4.340 0.002 0.000 0.266 73 L C -0.214 176.791 176.870 0.224 0.000 1.040 73 L CA -0.467 54.522 54.840 0.248 0.000 0.906 73 L CB 0.664 42.909 42.059 0.309 0.000 1.501 73 L HN 1.280 nan 8.230 nan 0.000 0.407 74 G N -1.209 107.757 108.800 0.277 0.000 2.698 74 G HA2 0.722 4.683 3.960 0.002 0.000 0.293 74 G HA3 0.722 4.683 3.960 0.002 0.000 0.293 74 G C -2.479 172.641 174.900 0.366 0.000 1.437 74 G CA -0.054 45.156 45.100 0.184 0.000 0.852 74 G HN 1.463 nan 8.290 nan 0.000 0.499 75 W N -0.523 120.825 121.300 0.080 0.000 3.074 75 W HA 0.796 5.392 4.660 -0.106 0.000 0.332 75 W C -1.107 175.478 176.519 0.110 0.000 1.253 75 W CA -1.246 56.129 57.345 0.050 0.000 1.180 75 W CB 1.038 30.473 29.460 -0.043 0.000 1.445 75 W HN 0.599 nan 8.180 nan 0.000 0.573 76 T N 1.795 116.504 114.554 0.257 0.000 2.876 76 T HA 0.642 4.994 4.350 0.002 0.000 0.289 76 T C -1.400 173.354 174.700 0.091 0.000 1.014 76 T CA -0.646 61.517 62.100 0.105 0.000 0.986 76 T CB 1.882 70.762 68.868 0.019 0.000 1.021 76 T HN 0.442 nan 8.240 nan 0.000 0.458 77 V N 1.991 121.858 119.914 -0.079 0.000 2.531 77 V HA 0.757 4.878 4.120 0.002 0.000 0.301 77 V C -0.094 175.650 176.094 -0.584 0.000 1.034 77 V CA -1.013 61.059 62.300 -0.379 0.000 0.865 77 V CB 1.608 32.977 31.823 -0.758 0.000 0.995 77 V HN 1.100 nan 8.190 nan 0.000 0.424 78 A N 3.762 126.343 122.820 -0.399 0.000 2.274 78 A HA 0.557 4.878 4.320 0.002 0.000 0.309 78 A C -0.486 176.896 177.584 -0.337 0.000 1.226 78 A CA -0.467 51.387 52.037 -0.305 0.000 0.853 78 A CB 0.189 19.136 19.000 -0.088 0.000 1.146 78 A HN 0.951 nan 8.150 nan 0.000 0.518 79 W N 2.557 123.790 121.300 -0.111 0.000 1.830 79 W HA 0.274 5.059 4.660 0.207 0.000 0.461 79 W C 0.829 177.375 176.519 0.045 0.000 0.613 79 W CA 0.069 57.247 57.345 -0.279 0.000 2.422 79 W CB 0.035 29.299 29.460 -0.326 0.000 1.059 79 W HN 0.614 nan 8.180 nan 0.000 0.479 80 K N 2.754 123.367 120.400 0.356 0.000 2.413 80 K HA 0.244 4.565 4.320 0.002 0.000 0.257 80 K C -0.280 176.529 176.600 0.350 0.000 0.946 80 K CA -0.493 55.986 56.287 0.319 0.000 0.823 80 K CB 0.646 33.233 32.500 0.145 0.000 1.109 80 K HN 0.142 nan 8.250 nan 0.000 0.427 81 N N 1.895 120.731 118.700 0.227 0.000 3.479 81 N HA 0.208 4.949 4.740 0.002 0.000 0.336 81 N C -0.074 175.390 175.510 -0.077 0.000 1.623 81 N CA -0.716 52.332 53.050 -0.004 0.000 0.759 81 N CB -0.045 38.264 38.487 -0.297 0.000 2.016 81 N HN 0.335 nan 8.380 nan 0.000 0.637 82 N N -1.275 117.272 118.700 -0.255 0.000 2.520 82 N HA -0.002 4.739 4.740 0.002 0.000 0.185 82 N C 0.270 175.426 175.510 -0.591 0.000 1.068 82 N CA 0.971 53.726 53.050 -0.491 0.000 0.911 82 N CB -0.295 37.747 38.487 -0.741 0.000 0.961 82 N HN 0.490 nan 8.380 nan 0.000 0.446 83 Y N -0.485 119.791 120.300 -0.041 0.000 2.558 83 Y HA 0.271 4.817 4.550 -0.007 0.000 0.273 83 Y C 0.900 176.811 175.900 0.018 0.000 1.100 83 Y CA -0.304 57.787 58.100 -0.015 0.000 1.276 83 Y CB 0.545 38.987 38.460 -0.030 0.000 1.196 83 Y HN -0.100 nan 8.280 nan 0.000 0.527 84 R N 0.238 120.849 120.500 0.186 0.000 2.634 84 R HA 0.390 4.731 4.340 0.002 0.000 0.263 84 R C -2.274 174.127 176.300 0.168 0.000 1.060 84 R CA -0.738 55.462 56.100 0.168 0.000 0.898 84 R CB 1.118 31.547 30.300 0.216 0.000 1.253 84 R HN -0.077 nan 8.270 nan 0.000 0.461 85 N N 1.900 120.629 118.700 0.049 0.000 2.480 85 N HA 0.420 5.161 4.740 0.002 0.000 0.289 85 N C -0.688 174.699 175.510 -0.206 0.000 1.073 85 N CA -0.122 52.893 53.050 -0.059 0.000 0.885 85 N CB 2.259 40.633 38.487 -0.189 0.000 1.421 85 N HN 0.732 nan 8.380 nan 0.000 0.503 86 A N 2.257 125.038 122.820 -0.065 0.000 2.218 86 A HA 0.121 4.442 4.320 0.002 0.000 0.209 86 A C 0.040 177.618 177.584 -0.011 0.000 1.168 86 A CA 0.224 52.230 52.037 -0.052 0.000 0.804 86 A CB -0.556 18.437 19.000 -0.012 0.000 0.834 86 A HN 0.827 nan 8.150 nan 0.000 0.482 87 H N 0.368 119.496 119.070 0.097 0.000 2.692 87 H HA -0.146 4.411 4.556 0.002 0.000 0.316 87 H C 0.094 175.461 175.328 0.064 0.000 1.176 87 H CA 0.881 56.970 56.048 0.068 0.000 1.142 87 H CB -2.163 27.623 29.762 0.039 0.000 1.475 87 H HN 0.798 nan 8.280 nan 0.000 0.423 88 S N -1.689 114.122 115.700 0.186 0.000 2.596 88 S HA 0.929 5.400 4.470 0.002 0.000 0.270 88 S C -0.625 174.117 174.600 0.237 0.000 1.155 88 S CA -0.439 57.870 58.200 0.180 0.000 0.827 88 S CB 3.279 66.561 63.200 0.136 0.000 1.130 88 S HN 0.891 nan 8.310 nan 0.000 0.467 89 A N 0.684 123.607 122.820 0.171 0.000 2.515 89 A HA 0.856 5.177 4.320 0.002 0.000 0.298 89 A C -0.641 176.951 177.584 0.013 0.000 1.059 89 A CA -0.742 51.311 52.037 0.027 0.000 0.698 89 A CB 1.735 20.706 19.000 -0.048 0.000 1.289 89 A HN 0.842 nan 8.150 nan 0.000 0.404 90 T N 1.857 116.333 114.554 -0.130 0.000 2.841 90 T HA 0.698 5.049 4.350 0.002 0.000 0.283 90 T C -0.180 174.254 174.700 -0.443 0.000 1.000 90 T CA -0.124 61.782 62.100 -0.322 0.000 0.977 90 T CB 1.439 69.955 68.868 -0.586 0.000 0.979 90 T HN 1.023 nan 8.240 nan 0.000 0.446 91 T N 0.352 114.651 114.554 -0.426 0.000 2.807 91 T HA 0.562 4.913 4.350 0.002 0.000 0.279 91 T C -0.778 173.629 174.700 -0.488 0.000 0.993 91 T CA -0.866 61.030 62.100 -0.341 0.000 0.970 91 T CB 0.944 69.708 68.868 -0.173 0.000 0.950 91 T HN 0.541 nan 8.240 nan 0.000 0.441 92 W N 2.236 123.145 121.300 -0.652 0.000 2.361 92 W HA 0.534 5.147 4.660 -0.079 0.000 0.309 92 W C 0.314 176.467 176.519 -0.610 0.000 1.122 92 W CA -0.833 56.087 57.345 -0.708 0.000 1.208 92 W CB 1.867 30.456 29.460 -1.451 0.000 1.246 92 W HN 0.702 nan 8.180 nan 0.000 0.490 93 S N 2.310 117.942 115.700 -0.114 0.000 2.473 93 S HA 0.878 5.349 4.470 0.002 0.000 0.307 93 S C -0.072 174.540 174.600 0.020 0.000 1.094 93 S CA -0.027 58.139 58.200 -0.056 0.000 1.070 93 S CB 1.391 64.568 63.200 -0.037 0.000 1.019 93 S HN 0.740 nan 8.310 nan 0.000 0.480 94 G N 2.778 111.619 108.800 0.068 0.000 2.435 94 G HA2 0.513 4.474 3.960 0.002 0.000 0.296 94 G HA3 0.513 4.474 3.960 0.002 0.000 0.296 94 G C -2.159 172.827 174.900 0.143 0.000 1.240 94 G CA -0.706 44.465 45.100 0.118 0.000 0.872 94 G HN 0.865 nan 8.290 nan 0.000 0.480 95 Q N -1.128 118.767 119.800 0.158 0.000 2.379 95 Q HA 0.592 4.933 4.340 0.002 0.000 0.278 95 Q C -1.798 174.308 176.000 0.176 0.000 1.068 95 Q CA -1.059 54.842 55.803 0.164 0.000 0.816 95 Q CB 2.747 31.559 28.738 0.123 0.000 1.387 95 Q HN 0.729 nan 8.270 nan 0.000 0.413 96 Y N 1.679 122.009 120.300 0.050 0.000 2.335 96 Y HA 0.500 5.051 4.550 0.002 0.000 0.331 96 Y C -1.364 174.576 175.900 0.067 0.000 1.094 96 Y CA -0.356 57.748 58.100 0.006 0.000 1.253 96 Y CB 1.128 39.560 38.460 -0.046 0.000 1.203 96 Y HN 0.491 nan 8.280 nan 0.000 0.508 97 V N 7.015 126.606 119.914 -0.539 0.000 2.540 97 V HA 0.613 4.734 4.120 0.002 0.000 0.302 97 V C 0.553 176.171 176.094 -0.794 0.000 1.035 97 V CA -0.351 61.651 62.300 -0.497 0.000 0.873 97 V CB 1.204 32.930 31.823 -0.162 0.000 0.992 97 V HN 1.067 nan 8.190 nan 0.000 0.428 98 G N 1.937 110.375 108.800 -0.604 0.000 2.532 98 G HA2 0.772 4.733 3.960 0.002 0.000 0.291 98 G HA3 0.772 4.733 3.960 0.002 0.000 0.291 98 G C 0.236 175.088 174.900 -0.079 0.000 1.349 98 G CA 0.089 45.014 45.100 -0.291 0.000 1.038 98 G HN 1.615 nan 8.290 nan 0.000 0.518 99 G N -2.061 106.746 108.800 0.012 0.000 2.526 99 G HA2 0.356 4.317 3.960 0.002 0.000 0.250 99 G HA3 0.356 4.317 3.960 0.002 0.000 0.250 99 G C 1.073 175.988 174.900 0.024 0.000 1.289 99 G CA 0.796 45.908 45.100 0.019 0.000 0.947 99 G HN 2.046 nan 8.290 nan 0.000 0.517 100 A N -0.482 122.350 122.820 0.021 0.000 2.623 100 A HA -0.166 4.155 4.320 0.002 0.000 0.245 100 A C 1.233 178.834 177.584 0.028 0.000 1.768 100 A CA 2.832 54.883 52.037 0.023 0.000 1.045 100 A CB -0.809 18.204 19.000 0.022 0.000 0.578 100 A HN 1.567 nan 8.150 nan 0.000 0.475 101 E N 0.761 120.983 120.200 0.037 0.000 2.035 101 E HA 0.513 4.864 4.350 0.002 0.000 0.271 101 E C 0.049 176.697 176.600 0.081 0.000 0.953 101 E CA 0.296 56.729 56.400 0.054 0.000 0.777 101 E CB 0.647 30.385 29.700 0.063 0.000 1.104 101 E HN 0.726 nan 8.360 nan 0.000 0.408 102 A N 4.781 127.657 122.820 0.093 0.000 2.613 102 A HA 0.050 4.372 4.320 0.002 0.000 0.230 102 A C 0.360 178.143 177.584 0.333 0.000 1.051 102 A CA 0.712 52.844 52.037 0.158 0.000 0.754 102 A CB 0.344 19.519 19.000 0.293 0.000 0.979 102 A HN 0.723 nan 8.150 nan 0.000 0.510 103 R N 0.275 120.950 120.500 0.291 0.000 2.707 103 R HA 0.616 4.957 4.340 0.002 0.000 0.272 103 R C -1.679 174.724 176.300 0.172 0.000 1.011 103 R CA -0.711 55.622 56.100 0.388 0.000 0.893 103 R CB 1.613 32.051 30.300 0.230 0.000 1.233 103 R HN 0.689 nan 8.270 nan 0.000 0.464 104 I N 2.789 123.463 120.570 0.175 0.000 2.420 104 I HA 0.302 4.473 4.170 0.002 0.000 0.282 104 I C -0.756 175.576 176.117 0.358 0.000 1.019 104 I CA -0.768 60.614 61.300 0.137 0.000 1.130 104 I CB 1.590 39.523 38.000 -0.112 0.000 1.262 104 I HN 0.294 nan 8.210 nan 0.000 0.454 105 N N 5.243 124.103 118.700 0.267 0.000 2.426 105 N HA 0.459 5.200 4.740 0.002 0.000 0.275 105 N C -0.250 175.426 175.510 0.277 0.000 1.019 105 N CA -0.169 53.040 53.050 0.265 0.000 0.941 105 N CB 2.114 40.702 38.487 0.169 0.000 1.123 105 N HN 0.640 nan 8.380 nan 0.000 0.486 106 T N -1.032 113.725 114.554 0.338 0.000 2.887 106 T HA 0.523 4.874 4.350 0.002 0.000 0.292 106 T C -0.605 174.245 174.700 0.249 0.000 1.087 106 T CA -0.851 61.433 62.100 0.306 0.000 1.009 106 T CB 2.134 71.274 68.868 0.453 0.000 1.203 106 T HN 0.313 nan 8.240 nan 0.000 0.518 107 Q N 0.430 120.313 119.800 0.139 0.000 2.413 107 Q HA 0.596 4.937 4.340 0.002 0.000 0.276 107 Q C -1.271 174.704 176.000 -0.040 0.000 1.099 107 Q CA -1.011 54.788 55.803 -0.007 0.000 0.814 107 Q CB 2.670 31.361 28.738 -0.077 0.000 1.379 107 Q HN 0.854 nan 8.270 nan 0.000 0.436 108 W N 1.417 122.590 121.300 -0.212 0.000 3.031 108 W HA 0.721 5.390 4.660 0.014 0.000 0.337 108 W C -2.202 174.104 176.519 -0.354 0.000 1.187 108 W CA -1.027 56.035 57.345 -0.473 0.000 1.166 108 W CB 0.705 29.592 29.460 -0.954 0.000 1.437 108 W HN 0.445 nan 8.180 nan 0.000 0.551 109 L N 3.808 125.050 121.223 0.033 0.000 2.376 109 L HA 0.427 4.768 4.340 0.002 0.000 0.275 109 L C -0.832 176.086 176.870 0.080 0.000 0.987 109 L CA -0.952 53.913 54.840 0.041 0.000 0.828 109 L CB 1.759 43.783 42.059 -0.058 0.000 1.249 109 L HN 0.329 nan 8.230 nan 0.000 0.409 110 L N 3.112 124.450 121.223 0.192 0.000 2.316 110 L HA 0.589 4.930 4.340 0.002 0.000 0.280 110 L C -0.445 176.446 176.870 0.034 0.000 1.006 110 L CA 0.290 55.167 54.840 0.061 0.000 0.836 110 L CB 1.684 43.749 42.059 0.009 0.000 1.221 110 L HN 0.446 nan 8.230 nan 0.000 0.418 111 T N 3.311 117.871 114.554 0.011 0.000 2.749 111 T HA 0.500 4.851 4.350 0.002 0.000 0.287 111 T C 0.009 174.717 174.700 0.013 0.000 0.970 111 T CA -0.317 61.783 62.100 -0.001 0.000 0.980 111 T CB 0.930 69.792 68.868 -0.009 0.000 0.924 111 T HN 0.674 nan 8.240 nan 0.000 0.456 112 S N 1.885 117.581 115.700 -0.007 0.000 2.541 112 S HA 0.598 5.069 4.470 0.002 0.000 0.283 112 S C 0.903 175.504 174.600 0.002 0.000 1.196 112 S CA -0.878 57.326 58.200 0.007 0.000 1.062 112 S CB 1.218 64.406 63.200 -0.021 0.000 1.009 112 S HN 0.900 nan 8.310 nan 0.000 0.502 113 G N 2.026 110.845 108.800 0.031 0.000 2.340 113 G HA2 0.429 4.390 3.960 0.002 0.000 0.245 113 G HA3 0.429 4.390 3.960 0.002 0.000 0.245 113 G C 0.095 174.978 174.900 -0.028 0.000 1.294 113 G CA -0.128 44.974 45.100 0.002 0.000 0.896 113 G HN 0.723 nan 8.290 nan 0.000 0.522 114 T N -1.145 113.385 114.554 -0.040 0.000 2.864 114 T HA 0.688 5.039 4.350 0.002 0.000 0.299 114 T C 0.487 175.163 174.700 -0.039 0.000 1.166 114 T CA -0.083 61.984 62.100 -0.053 0.000 1.007 114 T CB 1.357 70.174 68.868 -0.086 0.000 1.219 114 T HN 0.932 nan 8.240 nan 0.000 0.506 115 T N 0.023 114.557 114.554 -0.033 0.000 2.734 115 T HA 0.203 4.554 4.350 0.002 0.000 0.314 115 T C 1.046 175.746 174.700 -0.001 0.000 1.057 115 T CA -0.173 61.919 62.100 -0.013 0.000 1.047 115 T CB 0.182 69.049 68.868 -0.001 0.000 0.991 115 T HN 0.627 nan 8.240 nan 0.000 0.540 116 E N 1.045 121.253 120.200 0.013 0.000 2.077 116 E HA -0.031 4.320 4.350 0.002 0.000 0.193 116 E C 2.402 179.040 176.600 0.063 0.000 0.989 116 E CA 1.672 58.090 56.400 0.030 0.000 0.800 116 E CB -1.166 28.551 29.700 0.027 0.000 0.746 116 E HN 0.846 nan 8.360 nan 0.000 0.452 117 A N 1.035 123.898 122.820 0.071 0.000 2.119 117 A HA -0.085 4.236 4.320 0.002 0.000 0.217 117 A C 1.313 179.027 177.584 0.217 0.000 1.153 117 A CA 0.859 52.970 52.037 0.124 0.000 0.692 117 A CB -0.136 18.923 19.000 0.097 0.000 0.799 117 A HN 0.061 nan 8.150 nan 0.000 0.458 118 N N -0.482 118.281 118.700 0.105 0.000 2.238 118 N HA 0.290 5.031 4.740 0.002 0.000 0.222 118 N C 1.199 176.588 175.510 -0.201 0.000 1.133 118 N CA 0.704 53.734 53.050 -0.034 0.000 0.854 118 N CB 0.441 38.867 38.487 -0.102 0.000 1.041 118 N HN 0.395 nan 8.380 nan 0.000 0.510 119 A N 0.971 123.783 122.820 -0.014 0.000 1.969 119 A HA -0.104 4.217 4.320 0.002 0.000 0.218 119 A C 1.936 179.496 177.584 -0.041 0.000 1.169 119 A CA 0.665 52.682 52.037 -0.032 0.000 0.635 119 A CB -0.866 18.154 19.000 0.035 0.000 0.810 119 A HN 0.628 nan 8.150 nan 0.000 0.445 120 W N 1.618 122.915 121.300 -0.006 0.000 2.331 120 W HA -0.200 4.464 4.660 0.007 0.000 0.291 120 W C 0.598 177.113 176.519 -0.007 0.000 1.214 120 W CA 1.365 58.706 57.345 -0.007 0.000 1.228 120 W CB -0.578 28.878 29.460 -0.008 0.000 1.135 120 W HN 0.482 nan 8.180 nan 0.000 0.537 121 K N 1.357 121.165 120.400 -0.987 0.000 2.832 121 K HA 0.278 4.599 4.320 0.002 0.000 0.211 121 K C 1.240 177.571 176.600 -0.447 0.000 1.112 121 K CA 0.546 56.298 56.287 -0.892 0.000 1.108 121 K CB 0.068 31.629 32.500 -1.565 0.000 0.899 121 K HN 0.003 nan 8.250 nan 0.000 0.464 122 S N -0.523 115.017 115.700 -0.266 0.000 2.496 122 S HA 0.007 4.478 4.470 0.002 0.000 0.224 122 S C 0.502 175.042 174.600 -0.099 0.000 0.996 122 S CA 0.017 58.122 58.200 -0.159 0.000 0.927 122 S CB -0.040 63.100 63.200 -0.101 0.000 0.774 122 S HN 0.200 nan 8.310 nan 0.000 0.524 123 T N 2.166 116.668 114.554 -0.087 0.000 2.879 123 T HA 0.576 4.927 4.350 0.002 0.000 0.290 123 T C -0.864 173.817 174.700 -0.032 0.000 0.993 123 T CA -0.595 61.479 62.100 -0.042 0.000 0.975 123 T CB 1.633 70.481 68.868 -0.034 0.000 0.981 123 T HN 0.171 nan 8.240 nan 0.000 0.439 124 L N 2.731 123.965 121.223 0.018 0.000 2.343 124 L HA 0.797 5.138 4.340 0.002 0.000 0.275 124 L C -0.222 176.637 176.870 -0.019 0.000 1.056 124 L CA -1.038 53.828 54.840 0.044 0.000 0.804 124 L CB 1.672 43.829 42.059 0.164 0.000 1.203 124 L HN 0.334 nan 8.230 nan 0.000 0.440 125 V N 2.068 121.825 119.914 -0.263 0.000 2.604 125 V HA 0.965 5.086 4.120 0.002 0.000 0.305 125 V C -0.099 175.347 176.094 -1.080 0.000 1.043 125 V CA 0.145 62.095 62.300 -0.584 0.000 0.888 125 V CB 1.643 33.263 31.823 -0.338 0.000 0.995 125 V HN 0.871 nan 8.190 nan 0.000 0.429 126 G N 4.283 111.938 108.800 -1.909 0.000 2.706 126 G HA2 0.684 4.646 3.960 0.002 0.000 0.307 126 G HA3 0.684 4.646 3.960 0.002 0.000 0.307 126 G C -1.554 172.641 174.900 -1.174 0.000 1.307 126 G CA -0.288 43.869 45.100 -1.572 0.000 0.790 126 G HN 1.375 nan 8.290 nan 0.000 0.503 127 H N -1.486 117.257 119.070 -0.545 0.000 2.865 127 H HA 0.767 5.325 4.556 0.002 0.000 0.362 127 H C -1.987 173.488 175.328 0.245 0.000 1.114 127 H CA -0.972 55.009 56.048 -0.111 0.000 1.208 127 H CB 2.707 32.425 29.762 -0.074 0.000 1.727 127 H HN 0.249 nan 8.280 nan 0.000 0.534 128 D N 2.374 123.022 120.400 0.413 0.000 2.629 128 D HA 0.287 4.928 4.640 0.002 0.000 0.250 128 D C -0.655 175.722 176.300 0.127 0.000 1.126 128 D CA -0.454 53.693 54.000 0.246 0.000 0.852 128 D CB 2.401 43.410 40.800 0.349 0.000 1.335 128 D HN 0.604 nan 8.370 nan 0.000 0.518 129 T N 2.308 116.870 114.554 0.015 0.000 2.771 129 T HA 0.472 4.823 4.350 0.002 0.000 0.281 129 T C -0.289 174.416 174.700 0.009 0.000 0.982 129 T CA -0.378 61.785 62.100 0.105 0.000 0.978 129 T CB 0.351 69.316 68.868 0.162 0.000 0.930 129 T HN 0.057 nan 8.240 nan 0.000 0.447 130 F N 2.177 122.324 119.950 0.328 0.000 2.458 130 F HA 0.643 5.175 4.527 0.008 0.000 0.330 130 F C 1.102 177.221 175.800 0.533 0.000 1.082 130 F CA -0.689 57.565 58.000 0.424 0.000 0.995 130 F CB 1.930 41.203 39.000 0.454 0.000 1.170 130 F HN 0.513 nan 8.300 nan 0.000 0.478 131 T N -1.634 113.354 114.554 0.722 0.000 2.883 131 T HA 0.369 4.720 4.350 0.002 0.000 0.296 131 T C 0.349 175.248 174.700 0.332 0.000 1.117 131 T CA -1.065 61.359 62.100 0.541 0.000 1.006 131 T CB 2.121 71.179 68.868 0.317 0.000 1.191 131 T HN 0.463 nan 8.240 nan 0.000 0.508 132 K N 0.106 120.494 120.400 -0.019 0.000 2.365 132 K HA 0.152 4.473 4.320 0.002 0.000 0.199 132 K C 1.148 177.798 176.600 0.083 0.000 1.045 132 K CA 0.744 56.865 56.287 -0.276 0.000 0.962 132 K CB -0.180 32.083 32.500 -0.395 0.000 0.759 132 K HN 0.646 nan 8.250 nan 0.000 0.469 133 V N 0.000 120.001 119.914 0.146 0.000 2.409 133 V HA 0.000 4.121 4.120 0.002 0.000 0.244 133 V CA 0.000 62.343 62.300 0.071 0.000 1.235 133 V CB 0.000 31.825 31.823 0.003 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556