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 2yyh_1_C DATA FIRST_RESID 3 DATA SEQUENCE FNVKTPLLAT DVIIRLWDGE NFKGIVLIER KYPPVGLALP GGFVEVGERV DATA SEQUENCE EEAAAREXRE ETGLEVRLHK LXGVYSDPER DPRAHVVSVV WIGDAQGEPK DATA SEQUENCE AGSDAKKVKV YRLEEIPLDK LVFDHKKIIL DFLKGNY 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.799 175.800 -0.001 0.000 0.967 3 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 3 F CB 0.000 39.000 39.000 0.000 0.000 1.145 4 N N 4.611 123.006 118.700 -0.508 0.000 2.651 4 N HA 0.276 5.012 4.740 -0.006 0.000 0.277 4 N C -1.212 174.051 175.510 -0.411 0.000 1.787 4 N CA -0.163 52.684 53.050 -0.338 0.000 0.818 4 N CB 0.646 39.039 38.487 -0.157 0.000 1.316 4 N HN 0.420 nan 8.380 nan 0.000 0.503 5 V N -1.187 118.346 119.914 -0.636 0.000 2.732 5 V HA 0.581 4.697 4.120 -0.006 0.000 0.297 5 V C -0.053 175.936 176.094 -0.176 0.000 1.060 5 V CA -0.380 61.689 62.300 -0.385 0.000 1.038 5 V CB 1.299 32.889 31.823 -0.389 0.000 1.003 5 V HN 0.044 nan 8.190 nan 0.000 0.481 6 K N 3.454 123.792 120.400 -0.104 0.000 2.206 6 K HA 0.647 4.964 4.320 -0.006 0.000 0.264 6 K C 0.067 176.654 176.600 -0.022 0.000 0.967 6 K CA -0.062 56.194 56.287 -0.052 0.000 0.844 6 K CB 1.764 34.240 32.500 -0.041 0.000 1.099 6 K HN 1.172 nan 8.250 nan 0.000 0.441 7 T N -0.654 113.893 114.554 -0.011 0.000 2.831 7 T HA 0.667 5.013 4.350 -0.006 0.000 0.287 7 T C -2.401 172.280 174.700 -0.031 0.000 1.070 7 T CA -1.658 60.437 62.100 -0.008 0.000 1.010 7 T CB 1.101 69.969 68.868 -0.001 0.000 1.264 7 T HN 0.168 nan 8.240 nan 0.000 0.532 8 P HA 0.394 nan 4.420 nan 0.000 0.273 8 P C -0.605 176.634 177.300 -0.102 0.000 1.250 8 P CA -0.694 62.280 63.100 -0.210 0.000 0.793 8 P CB 0.242 31.552 31.700 -0.650 0.000 1.011 9 L N 0.651 121.844 121.223 -0.050 0.000 2.395 9 L HA 0.311 4.647 4.340 -0.006 0.000 0.269 9 L C 0.154 177.081 176.870 0.093 0.000 1.133 9 L CA -0.755 54.114 54.840 0.050 0.000 0.812 9 L CB 0.308 42.438 42.059 0.118 0.000 1.125 9 L HN 0.236 nan 8.230 nan 0.000 0.452 10 L N 2.933 124.240 121.223 0.140 0.000 2.296 10 L HA 0.780 5.116 4.340 -0.006 0.000 0.286 10 L C -0.231 176.750 176.870 0.185 0.000 1.023 10 L CA 0.193 55.103 54.840 0.117 0.000 0.812 10 L CB 1.210 43.317 42.059 0.080 0.000 1.223 10 L HN 0.731 nan 8.230 nan 0.000 0.421 11 A N 2.860 125.714 122.820 0.057 0.000 2.530 11 A HA 0.892 5.209 4.320 -0.006 0.000 0.288 11 A C -0.836 176.733 177.584 -0.026 0.000 1.172 11 A CA -0.404 51.599 52.037 -0.057 0.000 0.733 11 A CB 1.891 20.661 19.000 -0.384 0.000 1.320 11 A HN 0.599 nan 8.150 nan 0.000 0.419 12 T N 0.094 114.632 114.554 -0.028 0.000 3.041 12 T HA 0.554 4.901 4.350 -0.006 0.000 0.321 12 T C -2.066 172.653 174.700 0.031 0.000 1.184 12 T CA -0.579 61.557 62.100 0.060 0.000 1.050 12 T CB 1.121 70.136 68.868 0.244 0.000 1.159 12 T HN 0.617 nan 8.240 nan 0.000 0.469 13 D N 1.908 122.321 120.400 0.021 0.000 2.419 13 D HA 0.690 5.326 4.640 -0.006 0.000 0.234 13 D C -0.814 175.513 176.300 0.046 0.000 1.014 13 D CA -0.332 53.652 54.000 -0.027 0.000 0.919 13 D CB 2.387 43.085 40.800 -0.169 0.000 1.366 13 D HN 0.384 nan 8.370 nan 0.000 0.490 14 V N 1.262 121.178 119.914 0.003 0.000 2.686 14 V HA 0.374 4.491 4.120 -0.006 0.000 0.306 14 V C -0.078 175.968 176.094 -0.079 0.000 1.065 14 V CA -0.759 61.558 62.300 0.029 0.000 0.894 14 V CB 2.112 33.971 31.823 0.061 0.000 1.004 14 V HN 0.413 nan 8.190 nan 0.000 0.424 15 I N 5.405 125.888 120.570 -0.145 0.000 2.281 15 I HA 0.361 4.527 4.170 -0.006 0.000 0.293 15 I C -0.319 175.690 176.117 -0.180 0.000 1.085 15 I CA -0.008 61.121 61.300 -0.286 0.000 1.257 15 I CB 0.598 38.224 38.000 -0.624 0.000 1.430 15 I HN 0.448 nan 8.210 nan 0.000 0.489 16 I N 6.909 127.425 120.570 -0.090 0.000 2.312 16 I HA 0.254 4.420 4.170 -0.006 0.000 0.291 16 I C 0.481 176.626 176.117 0.047 0.000 1.031 16 I CA -0.422 60.880 61.300 0.002 0.000 1.293 16 I CB 0.333 38.346 38.000 0.022 0.000 1.403 16 I HN 0.434 nan 8.210 nan 0.000 0.484 17 R N 5.496 126.082 120.500 0.144 0.000 2.248 17 R HA 0.354 4.690 4.340 -0.006 0.000 0.328 17 R C -0.687 175.740 176.300 0.212 0.000 1.067 17 R CA -0.772 55.488 56.100 0.268 0.000 0.924 17 R CB 0.853 31.381 30.300 0.381 0.000 1.013 17 R HN 0.403 nan 8.270 nan 0.000 0.454 18 L N 4.269 125.503 121.223 0.019 0.000 2.312 18 L HA 0.428 4.764 4.340 -0.006 0.000 0.281 18 L C -1.284 175.511 176.870 -0.126 0.000 1.070 18 L CA -0.091 54.757 54.840 0.013 0.000 0.805 18 L CB 0.582 42.608 42.059 -0.056 0.000 1.174 18 L HN 0.471 nan 8.230 nan 0.000 0.434 19 W N 2.884 124.229 121.300 0.076 0.000 2.882 19 W HA 0.459 5.120 4.660 0.002 0.000 0.345 19 W C -0.806 175.734 176.519 0.034 0.000 1.125 19 W CA -0.581 56.814 57.345 0.083 0.000 1.167 19 W CB 1.247 30.771 29.460 0.107 0.000 1.431 19 W HN 0.399 nan 8.180 nan 0.000 0.543 20 D N 0.711 121.285 120.400 0.289 0.000 2.378 20 D HA 0.422 5.058 4.640 -0.006 0.000 0.265 20 D C 0.651 177.062 176.300 0.186 0.000 1.229 20 D CA 0.820 54.919 54.000 0.165 0.000 0.914 20 D CB 0.301 41.151 40.800 0.084 0.000 1.140 20 D HN 0.586 nan 8.370 nan 0.000 0.516 21 G N 4.136 113.039 108.800 0.171 0.000 2.523 21 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.271 21 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.271 21 G C 0.593 175.600 174.900 0.179 0.000 1.146 21 G CA 0.340 45.514 45.100 0.123 0.000 0.961 21 G HN 0.523 nan 8.290 nan 0.000 0.549 22 E N 0.843 121.151 120.200 0.179 0.000 2.444 22 E HA 0.215 4.561 4.350 -0.006 0.000 0.191 22 E C 0.034 176.915 176.600 0.467 0.000 1.041 22 E CA -0.291 56.254 56.400 0.242 0.000 0.883 22 E CB 0.015 29.784 29.700 0.115 0.000 1.024 22 E HN 0.324 nan 8.360 nan 0.000 0.470 23 N N 1.945 120.891 118.700 0.410 0.000 2.439 23 N HA 0.108 4.844 4.740 -0.006 0.000 0.249 23 N C -1.212 174.440 175.510 0.237 0.000 1.003 23 N CA -0.363 52.860 53.050 0.289 0.000 0.942 23 N CB 0.658 39.230 38.487 0.142 0.000 1.115 23 N HN 0.124 nan 8.380 nan 0.000 0.505 24 F N 3.055 122.895 119.950 -0.184 0.000 2.495 24 F HA 0.129 4.653 4.527 -0.006 0.000 0.365 24 F C 1.185 176.753 175.800 -0.388 0.000 1.090 24 F CA -0.004 57.535 58.000 -0.767 0.000 1.235 24 F CB 0.814 39.270 39.000 -0.907 0.000 1.119 24 F HN 0.224 nan 8.300 nan 0.000 0.562 25 K N 3.975 123.788 120.400 -0.978 0.000 2.367 25 K HA 0.413 4.729 4.320 -0.006 0.000 0.195 25 K C 0.835 176.890 176.600 -0.908 0.000 1.060 25 K CA 0.654 56.507 56.287 -0.724 0.000 1.022 25 K CB 0.207 32.481 32.500 -0.378 0.000 0.894 25 K HN 0.941 nan 8.250 nan 0.000 0.540 26 G N 1.589 109.458 108.800 -1.551 0.000 2.280 26 G HA2 -0.059 3.898 3.960 -0.006 0.000 0.277 26 G HA3 -0.059 3.898 3.960 -0.006 0.000 0.277 26 G C -1.195 173.503 174.900 -0.336 0.000 1.288 26 G CA -0.482 44.097 45.100 -0.869 0.000 1.075 26 G HN 0.120 nan 8.290 nan 0.000 0.480 27 I N -1.933 118.603 120.570 -0.055 0.000 2.797 27 I HA 0.831 4.997 4.170 -0.006 0.000 0.307 27 I C -0.047 176.088 176.117 0.030 0.000 1.033 27 I CA -1.522 59.787 61.300 0.015 0.000 1.071 27 I CB 2.142 40.158 38.000 0.027 0.000 1.255 27 I HN 0.408 nan 8.210 nan 0.000 0.445 28 V N 5.449 125.373 119.914 0.017 0.000 2.385 28 V HA 0.411 4.527 4.120 -0.006 0.000 0.269 28 V C 0.216 176.347 176.094 0.060 0.000 1.043 28 V CA -0.240 62.083 62.300 0.039 0.000 0.906 28 V CB 0.673 32.506 31.823 0.017 0.000 0.995 28 V HN 0.492 nan 8.190 nan 0.000 0.467 29 L N 6.085 127.389 121.223 0.136 0.000 2.333 29 L HA 0.726 5.063 4.340 -0.006 0.000 0.269 29 L C -0.292 176.649 176.870 0.119 0.000 1.010 29 L CA -0.786 54.122 54.840 0.114 0.000 0.818 29 L CB 2.155 44.268 42.059 0.090 0.000 1.306 29 L HN 0.624 nan 8.230 nan 0.000 0.430 30 I N -1.967 118.650 120.570 0.078 0.000 2.846 30 I HA 0.534 4.700 4.170 -0.006 0.000 0.307 30 I C -0.795 175.346 176.117 0.041 0.000 1.053 30 I CA -0.711 60.624 61.300 0.058 0.000 1.050 30 I CB 2.206 40.229 38.000 0.038 0.000 1.239 30 I HN 0.543 nan 8.210 nan 0.000 0.439 31 E N 4.064 124.276 120.200 0.020 0.000 2.081 31 E HA 0.367 4.713 4.350 -0.006 0.000 0.276 31 E C -0.959 175.615 176.600 -0.043 0.000 0.950 31 E CA -0.725 55.670 56.400 -0.008 0.000 0.776 31 E CB 1.334 31.033 29.700 -0.001 0.000 1.094 31 E HN 0.470 nan 8.360 nan 0.000 0.402 32 R N 2.138 122.603 120.500 -0.058 0.000 2.679 32 R HA 0.050 4.386 4.340 -0.006 0.000 0.268 32 R C 1.017 177.223 176.300 -0.155 0.000 1.044 32 R CA 0.284 56.331 56.100 -0.089 0.000 1.105 32 R CB 0.779 31.041 30.300 -0.064 0.000 0.989 32 R HN 0.439 nan 8.270 nan 0.000 0.447 33 K N 1.345 121.564 120.400 -0.302 0.000 2.098 33 K HA 0.002 4.318 4.320 -0.006 0.000 0.203 33 K C 0.011 176.372 176.600 -0.398 0.000 1.051 33 K CA 1.031 57.037 56.287 -0.468 0.000 0.957 33 K CB 0.116 32.090 32.500 -0.878 0.000 0.738 33 K HN 0.350 nan 8.250 nan 0.000 0.447 34 Y N 0.807 121.119 120.300 0.019 0.000 2.419 34 Y HA 0.300 4.846 4.550 -0.006 0.000 0.328 34 Y C -2.365 173.535 175.900 -0.001 0.000 1.162 34 Y CA -4.011 54.101 58.100 0.019 0.000 1.174 34 Y CB -0.210 38.277 38.460 0.045 0.000 1.228 34 Y HN -0.139 nan 8.280 nan 0.000 0.473 35 P HA -0.011 nan 4.420 nan 0.000 0.262 35 P C -2.414 174.907 177.300 0.036 0.000 1.182 35 P CA -0.569 62.561 63.100 0.050 0.000 0.761 35 P CB -0.134 31.598 31.700 0.053 0.000 0.795 36 P HA 0.053 nan 4.420 nan 0.000 0.282 36 P C -0.663 176.516 177.300 -0.202 0.000 1.274 36 P CA 0.078 63.048 63.100 -0.216 0.000 0.770 36 P CB 0.498 31.945 31.700 -0.421 0.000 0.867 37 V N 3.852 123.697 119.914 -0.115 0.000 2.508 37 V HA 0.594 4.710 4.120 -0.006 0.000 0.281 37 V C 1.170 177.192 176.094 -0.121 0.000 1.041 37 V CA 1.100 63.342 62.300 -0.097 0.000 1.016 37 V CB 0.129 31.920 31.823 -0.053 0.000 0.984 37 V HN 1.082 nan 8.190 nan 0.000 0.478 38 G N 3.874 112.602 108.800 -0.121 0.000 2.345 38 G HA2 0.300 4.256 3.960 -0.006 0.000 0.285 38 G HA3 0.300 4.256 3.960 -0.006 0.000 0.285 38 G C -1.690 173.151 174.900 -0.098 0.000 1.297 38 G CA -0.996 44.037 45.100 -0.111 0.000 0.875 38 G HN 0.579 nan 8.290 nan 0.000 0.506 39 L N 1.071 122.238 121.223 -0.092 0.000 2.380 39 L HA 0.773 5.109 4.340 -0.006 0.000 0.273 39 L C 0.626 177.462 176.870 -0.057 0.000 1.138 39 L CA 1.056 55.853 54.840 -0.072 0.000 0.832 39 L CB 0.684 42.675 42.059 -0.115 0.000 1.124 39 L HN 1.727 nan 8.230 nan 0.000 0.454 40 A N 4.519 127.353 122.820 0.023 0.000 2.599 40 A HA 0.610 4.926 4.320 -0.006 0.000 0.290 40 A C -1.416 176.298 177.584 0.216 0.000 1.101 40 A CA -0.777 51.373 52.037 0.188 0.000 0.674 40 A CB 0.617 19.714 19.000 0.162 0.000 1.277 40 A HN 0.587 nan 8.150 nan 0.000 0.419 41 L N 1.924 123.348 121.223 0.335 0.000 2.436 41 L HA 0.392 4.728 4.340 -0.006 0.000 0.265 41 L C -1.775 175.137 176.870 0.070 0.000 1.168 41 L CA -1.637 53.217 54.840 0.022 0.000 0.815 41 L CB 0.943 42.827 42.059 -0.292 0.000 1.109 41 L HN 0.541 nan 8.230 nan 0.000 0.462 42 P HA 0.385 nan 4.420 nan 0.000 0.277 42 P C -0.384 176.922 177.300 0.011 0.000 1.240 42 P CA -0.034 63.084 63.100 0.031 0.000 0.798 42 P CB 1.636 33.346 31.700 0.017 0.000 0.979 43 G N -0.839 107.969 108.800 0.014 0.000 2.320 43 G HA2 0.527 4.483 3.960 -0.006 0.000 0.297 43 G HA3 0.527 4.483 3.960 -0.006 0.000 0.297 43 G C -1.212 173.662 174.900 -0.043 0.000 1.344 43 G CA 0.013 45.104 45.100 -0.015 0.000 0.851 43 G HN 0.787 nan 8.290 nan 0.000 0.567 44 G N -1.808 106.937 108.800 -0.092 0.000 2.430 44 G HA2 0.623 4.580 3.960 -0.006 0.000 0.300 44 G HA3 0.623 4.580 3.960 -0.006 0.000 0.300 44 G C -1.504 173.284 174.900 -0.187 0.000 1.330 44 G CA -0.774 44.239 45.100 -0.145 0.000 0.813 44 G HN 0.756 nan 8.290 nan 0.000 0.487 45 F N 0.274 120.242 119.950 0.029 0.000 2.429 45 F HA 0.454 4.977 4.527 -0.006 0.000 0.348 45 F C 1.089 176.907 175.800 0.030 0.000 1.109 45 F CA -0.248 57.766 58.000 0.023 0.000 1.232 45 F CB 1.541 40.553 39.000 0.019 0.000 1.157 45 F HN 0.123 nan 8.300 nan 0.000 0.564 46 V N 3.280 123.334 119.914 0.232 0.000 2.530 46 V HA 0.110 4.227 4.120 -0.006 0.000 0.282 46 V C 0.130 176.304 176.094 0.133 0.000 1.048 46 V CA -0.807 61.582 62.300 0.148 0.000 0.997 46 V CB 0.700 32.597 31.823 0.124 0.000 0.987 46 V HN 0.676 nan 8.190 nan 0.000 0.477 47 E N 2.634 122.891 120.200 0.094 0.000 2.349 47 E HA 0.357 4.703 4.350 -0.006 0.000 0.265 47 E C -0.649 175.981 176.600 0.051 0.000 1.064 47 E CA -0.763 55.677 56.400 0.066 0.000 0.886 47 E CB 1.469 31.201 29.700 0.053 0.000 1.036 47 E HN 0.447 nan 8.360 nan 0.000 0.413 48 V N 2.115 122.051 119.914 0.037 0.000 2.599 48 V HA 0.140 4.256 4.120 -0.006 0.000 0.300 48 V C 1.361 177.473 176.094 0.029 0.000 1.034 48 V CA 1.691 64.011 62.300 0.032 0.000 1.115 48 V CB 0.300 32.138 31.823 0.024 0.000 0.934 48 V HN 1.071 nan 8.190 nan 0.000 0.485 49 G N 3.560 112.377 108.800 0.028 0.000 2.176 49 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.253 49 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.253 49 G C 0.099 175.013 174.900 0.022 0.000 0.979 49 G CA 0.335 45.449 45.100 0.022 0.000 0.641 49 G HN 0.802 nan 8.290 nan 0.000 0.530 50 E N 0.327 120.545 120.200 0.030 0.000 2.183 50 E HA 0.596 4.942 4.350 -0.006 0.000 0.271 50 E C 0.574 177.195 176.600 0.035 0.000 0.919 50 E CA -1.049 55.368 56.400 0.029 0.000 0.781 50 E CB 0.843 30.564 29.700 0.034 0.000 1.140 50 E HN 0.356 nan 8.360 nan 0.000 0.402 51 R N 2.241 122.755 120.500 0.024 0.000 2.594 51 R HA 0.066 4.402 4.340 -0.006 0.000 0.272 51 R C 1.223 177.550 176.300 0.044 0.000 1.074 51 R CA -0.347 55.771 56.100 0.031 0.000 1.105 51 R CB 0.814 31.118 30.300 0.007 0.000 1.008 51 R HN 0.445 nan 8.270 nan 0.000 0.472 52 V N 2.470 122.442 119.914 0.096 0.000 2.332 52 V HA -0.259 3.858 4.120 -0.006 0.000 0.248 52 V C 1.678 177.805 176.094 0.056 0.000 1.055 52 V CA 1.947 64.346 62.300 0.163 0.000 1.038 52 V CB -0.464 31.562 31.823 0.338 0.000 0.651 52 V HN 0.722 nan 8.190 nan 0.000 0.450 53 E N 0.109 120.253 120.200 -0.094 0.000 2.110 53 E HA -0.200 4.146 4.350 -0.006 0.000 0.193 53 E C 2.199 178.659 176.600 -0.234 0.000 0.988 53 E CA 1.362 57.532 56.400 -0.383 0.000 0.804 53 E CB -0.215 29.248 29.700 -0.396 0.000 0.745 53 E HN 0.701 nan 8.360 nan 0.000 0.458 54 E N 0.306 120.438 120.200 -0.113 0.000 2.072 54 E HA -0.119 4.228 4.350 -0.006 0.000 0.191 54 E C 2.105 178.676 176.600 -0.048 0.000 0.985 54 E CA 0.872 57.228 56.400 -0.072 0.000 0.801 54 E CB -0.159 29.519 29.700 -0.036 0.000 0.750 54 E HN 0.273 nan 8.360 nan 0.000 0.452 55 A N 1.748 124.559 122.820 -0.016 0.000 1.902 55 A HA -0.129 4.188 4.320 -0.006 0.000 0.217 55 A C 2.417 180.000 177.584 -0.001 0.000 1.181 55 A CA 1.702 53.749 52.037 0.016 0.000 0.623 55 A CB -0.688 18.346 19.000 0.058 0.000 0.818 55 A HN 0.287 nan 8.150 nan 0.000 0.443 56 A N 0.007 122.805 122.820 -0.035 0.000 1.865 56 A HA 0.107 4.423 4.320 -0.006 0.000 0.217 56 A C 2.563 180.103 177.584 -0.074 0.000 1.191 56 A CA 2.426 54.428 52.037 -0.057 0.000 0.623 56 A CB -1.236 17.640 19.000 -0.207 0.000 0.826 56 A HN 1.141 nan 8.150 nan 0.000 0.444 57 A N -0.356 122.396 122.820 -0.113 0.000 1.883 57 A HA -0.225 4.091 4.320 -0.006 0.000 0.217 57 A C 2.284 179.844 177.584 -0.040 0.000 1.186 57 A CA 2.044 54.032 52.037 -0.082 0.000 0.624 57 A CB -0.563 18.380 19.000 -0.095 0.000 0.822 57 A HN 0.599 nan 8.150 nan 0.000 0.444 58 R N -0.169 120.314 120.500 -0.028 0.000 2.073 58 R HA -0.099 4.237 4.340 -0.006 0.000 0.234 58 R C 0.622 176.925 176.300 0.005 0.000 1.134 58 R CA 1.153 57.249 56.100 -0.007 0.000 0.952 58 R CB -0.213 30.089 30.300 0.003 0.000 0.850 58 R HN 0.485 nan 8.270 nan 0.000 0.433 62 E N 1.668 121.876 120.200 0.014 0.000 2.058 62 E HA -0.188 4.159 4.350 -0.006 0.000 0.194 62 E C 1.274 177.885 176.600 0.019 0.000 0.997 62 E CA 1.649 58.061 56.400 0.020 0.000 0.801 62 E CB 0.093 29.811 29.700 0.029 0.000 0.746 62 E HN 0.359 nan 8.360 nan 0.000 0.450 63 E N -0.574 119.637 120.200 0.019 0.000 2.170 63 E HA -0.063 4.283 4.350 -0.006 0.000 0.191 63 E C 1.883 178.491 176.600 0.012 0.000 0.981 63 E CA 1.440 57.851 56.400 0.017 0.000 0.830 63 E CB 0.272 29.986 29.700 0.022 0.000 0.775 63 E HN 0.274 nan 8.360 nan 0.000 0.470 64 T N -3.791 110.770 114.554 0.011 0.000 3.003 64 T HA 0.290 4.637 4.350 -0.006 0.000 0.261 64 T C 1.526 176.231 174.700 0.007 0.000 1.003 64 T CA 0.410 62.516 62.100 0.009 0.000 0.917 64 T CB 0.876 69.751 68.868 0.011 0.000 1.084 64 T HN 0.208 nan 8.240 nan 0.000 0.522 65 G N 1.649 110.453 108.800 0.008 0.000 2.166 65 G HA2 -0.222 3.734 3.960 -0.006 0.000 0.260 65 G HA3 -0.222 3.734 3.960 -0.006 0.000 0.260 65 G C -0.086 174.818 174.900 0.008 0.000 0.986 65 G CA 0.635 45.739 45.100 0.007 0.000 0.683 65 G HN 0.668 nan 8.290 nan 0.000 0.527 66 L N -0.107 121.122 121.223 0.010 0.000 2.344 66 L HA 0.554 4.890 4.340 -0.006 0.000 0.272 66 L C 0.176 177.052 176.870 0.010 0.000 1.035 66 L CA -1.022 53.827 54.840 0.015 0.000 0.807 66 L CB 1.287 43.360 42.059 0.023 0.000 1.237 66 L HN -0.098 nan 8.230 nan 0.000 0.442 67 E N 2.435 122.642 120.200 0.012 0.000 1.993 67 E HA 0.237 4.583 4.350 -0.006 0.000 0.271 67 E C -0.983 175.623 176.600 0.009 0.000 1.008 67 E CA -0.279 56.123 56.400 0.004 0.000 0.814 67 E CB 1.329 31.031 29.700 0.003 0.000 1.098 67 E HN 0.178 nan 8.360 nan 0.000 0.407 68 V N 3.841 123.754 119.914 -0.000 0.000 2.465 68 V HA 0.304 4.420 4.120 -0.006 0.000 0.279 68 V C 0.691 176.776 176.094 -0.015 0.000 1.045 68 V CA -0.599 61.704 62.300 0.005 0.000 0.938 68 V CB 1.459 33.282 31.823 -0.001 0.000 0.986 68 V HN 0.401 nan 8.190 nan 0.000 0.467 69 R N 4.986 125.490 120.500 0.006 0.000 2.215 69 R HA 0.485 4.821 4.340 -0.006 0.000 0.336 69 R C -0.758 175.551 176.300 0.014 0.000 0.996 69 R CA -0.629 55.468 56.100 -0.005 0.000 0.847 69 R CB 0.537 30.843 30.300 0.010 0.000 1.127 69 R HN 0.716 nan 8.270 nan 0.000 0.465 70 L N 4.200 125.393 121.223 -0.050 0.000 2.453 70 L HA 0.059 4.396 4.340 -0.006 0.000 0.272 70 L C 0.946 177.867 176.870 0.086 0.000 1.182 70 L CA 0.100 54.918 54.840 -0.037 0.000 0.858 70 L CB 0.668 42.553 42.059 -0.290 0.000 1.120 70 L HN 0.794 nan 8.230 nan 0.000 0.474 71 H N 2.090 121.204 119.070 0.073 0.000 2.594 71 H HA 0.225 4.776 4.556 -0.008 0.000 0.274 71 H C -0.096 175.322 175.328 0.150 0.000 0.982 71 H CA 0.257 56.363 56.048 0.096 0.000 1.228 71 H CB 0.769 30.596 29.762 0.107 0.000 1.447 71 H HN 0.535 nan 8.280 nan 0.000 0.485 72 K N 0.343 120.878 120.400 0.225 0.000 2.542 72 K HA 0.324 4.640 4.320 -0.006 0.000 0.259 72 K C -1.721 175.046 176.600 0.278 0.000 0.932 72 K CA -0.845 55.553 56.287 0.185 0.000 0.820 72 K CB 1.350 33.961 32.500 0.186 0.000 1.345 72 K HN 0.111 nan 8.250 nan 0.000 0.432 76 V N 0.751 120.447 119.914 -0.364 0.000 2.444 76 V HA 0.491 4.607 4.120 -0.006 0.000 0.294 76 V C -1.260 174.605 176.094 -0.382 0.000 1.022 76 V CA -0.661 61.487 62.300 -0.253 0.000 0.850 76 V CB 1.091 32.802 31.823 -0.187 0.000 0.992 76 V HN 0.612 nan 8.190 nan 0.000 0.426 77 Y N 2.827 123.089 120.300 -0.062 0.000 2.342 77 Y HA 0.403 4.949 4.550 -0.007 0.000 0.338 77 Y C 1.092 176.995 175.900 0.005 0.000 0.965 77 Y CA -0.365 57.724 58.100 -0.020 0.000 1.159 77 Y CB 1.990 40.440 38.460 -0.017 0.000 1.157 77 Y HN 0.683 nan 8.280 nan 0.000 0.486 78 S N -0.501 115.264 115.700 0.108 0.000 2.846 78 S HA 0.049 4.516 4.470 -0.006 0.000 0.249 78 S C -0.315 174.419 174.600 0.223 0.000 1.028 78 S CA -0.680 57.612 58.200 0.153 0.000 1.043 78 S CB -0.120 63.136 63.200 0.093 0.000 0.990 78 S HN 0.634 nan 8.310 nan 0.000 0.564 79 D N 3.484 123.980 120.400 0.160 0.000 2.520 79 D HA 0.133 4.770 4.640 -0.006 0.000 0.243 79 D C -1.539 174.805 176.300 0.072 0.000 1.160 79 D CA -1.383 52.678 54.000 0.101 0.000 0.877 79 D CB 1.180 42.040 40.800 0.099 0.000 1.150 79 D HN 0.059 nan 8.370 nan 0.000 0.494 80 P HA -0.131 nan 4.420 nan 0.000 0.218 80 P C 0.501 177.717 177.300 -0.141 0.000 1.146 80 P CA 0.993 63.836 63.100 -0.429 0.000 0.813 80 P CB 0.291 31.700 31.700 -0.485 0.000 0.778 81 E N -1.169 119.009 120.200 -0.036 0.000 2.463 81 E HA 0.028 4.375 4.350 -0.006 0.000 0.193 81 E C 1.787 178.426 176.600 0.066 0.000 1.041 81 E CA 0.044 56.453 56.400 0.015 0.000 0.879 81 E CB -0.121 29.586 29.700 0.011 0.000 0.997 81 E HN 0.472 nan 8.360 nan 0.000 0.478 82 R N 0.530 121.083 120.500 0.089 0.000 2.115 82 R HA 0.000 4.337 4.340 -0.006 0.000 0.230 82 R C 0.649 177.029 176.300 0.134 0.000 1.111 82 R CA 0.928 57.095 56.100 0.112 0.000 0.976 82 R CB 0.045 30.414 30.300 0.114 0.000 0.870 82 R HN -0.155 nan 8.270 nan 0.000 0.445 83 D N 0.813 121.281 120.400 0.113 0.000 2.492 83 D HA 0.184 4.821 4.640 -0.006 0.000 0.248 83 D C -1.779 174.619 176.300 0.164 0.000 1.101 83 D CA -2.657 51.420 54.000 0.128 0.000 0.840 83 D CB 2.216 43.006 40.800 -0.018 0.000 1.209 83 D HN -0.092 nan 8.370 nan 0.000 0.524 84 P HA -0.012 nan 4.420 nan 0.000 0.229 84 P C 0.964 178.344 177.300 0.133 0.000 1.160 84 P CA 0.358 63.544 63.100 0.143 0.000 0.777 84 P CB 0.679 32.456 31.700 0.128 0.000 0.814 85 R N -0.247 120.354 120.500 0.168 0.000 2.119 85 R HA 0.295 4.631 4.340 -0.006 0.000 0.222 85 R C 1.100 177.474 176.300 0.123 0.000 1.088 85 R CA 1.018 57.208 56.100 0.149 0.000 0.984 85 R CB -0.029 30.392 30.300 0.201 0.000 0.884 85 R HN 0.201 nan 8.270 nan 0.000 0.447 86 A N -0.539 122.365 122.820 0.140 0.000 2.361 86 A HA 0.158 4.475 4.320 -0.006 0.000 0.297 86 A C -1.722 175.976 177.584 0.190 0.000 1.036 86 A CA -0.846 51.271 52.037 0.134 0.000 0.589 86 A CB 0.231 19.297 19.000 0.110 0.000 1.418 86 A HN 0.246 nan 8.150 nan 0.000 0.539 87 H N 0.669 119.776 119.070 0.061 0.000 3.004 87 H HA 0.555 5.107 4.556 -0.006 0.000 0.267 87 H C -1.058 174.317 175.328 0.078 0.000 1.165 87 H CA -0.016 56.067 56.048 0.058 0.000 1.450 87 H CB -0.158 29.629 29.762 0.042 0.000 1.488 87 H HN 0.437 nan 8.280 nan 0.000 0.478 88 V N 6.811 126.860 119.914 0.225 0.000 2.384 88 V HA 0.230 4.347 4.120 -0.006 0.000 0.287 88 V C -0.128 175.988 176.094 0.036 0.000 1.020 88 V CA -0.888 61.473 62.300 0.101 0.000 0.850 88 V CB 1.706 33.589 31.823 0.100 0.000 0.987 88 V HN 0.472 nan 8.190 nan 0.000 0.436 89 V N 3.953 123.844 119.914 -0.039 0.000 2.427 89 V HA 0.521 4.638 4.120 -0.006 0.000 0.286 89 V C 0.286 176.369 176.094 -0.017 0.000 1.034 89 V CA -0.078 62.206 62.300 -0.027 0.000 0.893 89 V CB 1.877 33.651 31.823 -0.081 0.000 0.982 89 V HN 0.884 nan 8.190 nan 0.000 0.452 90 S N 4.241 119.944 115.700 0.006 0.000 2.473 90 S HA 0.621 5.087 4.470 -0.006 0.000 0.307 90 S C -0.776 173.816 174.600 -0.013 0.000 1.094 90 S CA -0.543 57.645 58.200 -0.019 0.000 1.070 90 S CB 1.545 64.715 63.200 -0.049 0.000 1.019 90 S HN 0.449 nan 8.310 nan 0.000 0.480 91 V N 5.938 125.811 119.914 -0.068 0.000 2.385 91 V HA 0.370 4.486 4.120 -0.006 0.000 0.269 91 V C -0.162 175.754 176.094 -0.296 0.000 1.043 91 V CA -0.494 61.678 62.300 -0.213 0.000 0.906 91 V CB 1.143 32.835 31.823 -0.219 0.000 0.995 91 V HN 0.737 nan 8.190 nan 0.000 0.467 92 V N 5.276 125.004 119.914 -0.310 0.000 2.394 92 V HA 0.478 4.594 4.120 -0.006 0.000 0.282 92 V C -0.518 175.329 176.094 -0.411 0.000 1.031 92 V CA -0.628 61.524 62.300 -0.247 0.000 0.881 92 V CB 1.329 33.105 31.823 -0.077 0.000 0.982 92 V HN 0.890 nan 8.190 nan 0.000 0.451 93 W N 4.046 125.305 121.300 -0.069 0.000 2.736 93 W HA 0.775 5.433 4.660 -0.003 0.000 0.355 93 W C -0.397 176.058 176.519 -0.107 0.000 1.102 93 W CA -0.693 56.613 57.345 -0.065 0.000 1.164 93 W CB 1.141 30.579 29.460 -0.037 0.000 1.422 93 W HN 0.299 nan 8.180 nan 0.000 0.572 94 I N 1.892 122.577 120.570 0.192 0.000 2.404 94 I HA 0.747 4.913 4.170 -0.006 0.000 0.293 94 I C 0.535 176.761 176.117 0.181 0.000 0.992 94 I CA -0.397 60.949 61.300 0.076 0.000 1.149 94 I CB 1.252 39.307 38.000 0.092 0.000 1.315 94 I HN 0.570 nan 8.210 nan 0.000 0.446 95 G N 4.309 113.181 108.800 0.120 0.000 2.949 95 G HA2 0.593 4.549 3.960 -0.006 0.000 0.285 95 G HA3 0.593 4.549 3.960 -0.006 0.000 0.285 95 G C -1.819 173.171 174.900 0.150 0.000 1.395 95 G CA -0.397 44.784 45.100 0.135 0.000 0.901 95 G HN 0.480 nan 8.290 nan 0.000 0.519 96 D N -0.582 119.907 120.400 0.149 0.000 2.732 96 D HA 0.642 5.279 4.640 -0.006 0.000 0.229 96 D C -0.539 175.866 176.300 0.175 0.000 1.152 96 D CA -0.110 54.027 54.000 0.229 0.000 0.854 96 D CB 2.447 43.352 40.800 0.175 0.000 1.590 96 D HN 0.709 nan 8.370 nan 0.000 0.468 97 A N 1.265 124.238 122.820 0.255 0.000 2.594 97 A HA 0.558 4.874 4.320 -0.006 0.000 0.295 97 A C -1.096 176.616 177.584 0.213 0.000 1.071 97 A CA -0.704 51.432 52.037 0.166 0.000 0.685 97 A CB 2.333 21.398 19.000 0.109 0.000 1.285 97 A HN 0.331 nan 8.150 nan 0.000 0.405 98 Q N -0.122 119.756 119.800 0.130 0.000 2.418 98 Q HA 0.748 5.084 4.340 -0.006 0.000 0.276 98 Q C 0.323 176.370 176.000 0.079 0.000 1.081 98 Q CA 0.249 56.127 55.803 0.124 0.000 0.864 98 Q CB 1.852 30.637 28.738 0.079 0.000 1.384 98 Q HN 2.310 nan 8.270 nan 0.000 0.467 99 G N 1.008 109.846 108.800 0.062 0.000 2.631 99 G HA2 -0.170 3.787 3.960 -0.006 0.000 0.504 99 G HA3 -0.170 3.787 3.960 -0.006 0.000 0.504 99 G C -1.163 173.752 174.900 0.026 0.000 1.306 99 G CA -0.526 44.596 45.100 0.037 0.000 0.897 99 G HN 0.473 nan 8.290 nan 0.000 0.520 100 E N 1.185 121.393 120.200 0.013 0.000 2.133 100 E HA 0.645 4.992 4.350 -0.006 0.000 0.274 100 E C -1.685 174.915 176.600 0.000 0.000 0.930 100 E CA -1.677 54.724 56.400 0.002 0.000 0.770 100 E CB 1.317 31.015 29.700 -0.003 0.000 1.104 100 E HN 0.495 nan 8.360 nan 0.000 0.403 101 P HA 0.198 nan 4.420 nan 0.000 0.275 101 P C -1.107 176.189 177.300 -0.007 0.000 1.228 101 P CA -0.388 62.710 63.100 -0.004 0.000 0.786 101 P CB 0.883 32.578 31.700 -0.008 0.000 0.927 102 K N 1.391 121.789 120.400 -0.003 0.000 2.541 102 K HA 0.577 4.893 4.320 -0.006 0.000 0.250 102 K C -0.621 175.977 176.600 -0.002 0.000 0.950 102 K CA -0.716 55.569 56.287 -0.005 0.000 0.805 102 K CB 1.645 34.144 32.500 -0.002 0.000 1.166 102 K HN 0.541 nan 8.250 nan 0.000 0.430 103 A N 2.375 125.191 122.820 -0.006 0.000 2.466 103 A HA 0.611 4.927 4.320 -0.006 0.000 0.238 103 A C 0.250 177.832 177.584 -0.003 0.000 1.074 103 A CA 0.689 52.722 52.037 -0.005 0.000 0.774 103 A CB 0.326 19.319 19.000 -0.011 0.000 1.015 103 A HN 0.890 nan 8.150 nan 0.000 0.498 104 G N -0.887 107.912 108.800 -0.002 0.000 2.547 104 G HA2 0.601 4.558 3.960 -0.006 0.000 0.291 104 G HA3 0.601 4.558 3.960 -0.006 0.000 0.291 104 G C -0.150 174.755 174.900 0.008 0.000 1.471 104 G CA 0.554 45.656 45.100 0.004 0.000 0.798 104 G HN 1.777 nan 8.290 nan 0.000 0.504 105 S N -0.156 115.555 115.700 0.019 0.000 4.059 105 S HA -0.283 4.184 4.470 -0.006 0.000 0.624 105 S C 1.128 175.737 174.600 0.015 0.000 2.019 105 S CA 1.833 60.056 58.200 0.039 0.000 4.197 105 S CB -1.235 61.995 63.200 0.050 0.000 0.215 105 S HN 0.867 nan 8.310 nan 0.000 0.609 106 D N 2.555 122.971 120.400 0.028 0.000 2.371 106 D HA 0.411 5.047 4.640 -0.006 0.000 0.221 106 D C 0.410 176.649 176.300 -0.102 0.000 0.986 106 D CA 1.058 55.039 54.000 -0.031 0.000 0.899 106 D CB -0.164 40.678 40.800 0.070 0.000 0.902 106 D HN 0.704 nan 8.370 nan 0.000 0.530 107 A N 0.611 123.398 122.820 -0.056 0.000 2.253 107 A HA 0.206 4.522 4.320 -0.006 0.000 0.316 107 A C 1.331 178.875 177.584 -0.066 0.000 1.327 107 A CA -0.533 51.473 52.037 -0.051 0.000 0.917 107 A CB 0.793 19.785 19.000 -0.012 0.000 1.162 107 A HN -0.211 nan 8.150 nan 0.000 0.535 108 K N 1.187 121.533 120.400 -0.090 0.000 2.148 108 K HA -0.012 4.304 4.320 -0.006 0.000 0.204 108 K C 0.261 176.837 176.600 -0.041 0.000 1.050 108 K CA 1.464 57.705 56.287 -0.077 0.000 0.942 108 K CB -0.055 32.394 32.500 -0.085 0.000 0.724 108 K HN 0.777 nan 8.250 nan 0.000 0.446 109 K N -1.214 119.169 120.400 -0.028 0.000 2.533 109 K HA 0.391 4.708 4.320 -0.006 0.000 0.272 109 K C -1.626 174.976 176.600 0.003 0.000 0.985 109 K CA -0.707 55.573 56.287 -0.012 0.000 0.876 109 K CB 2.827 35.322 32.500 -0.008 0.000 1.452 109 K HN -0.207 nan 8.250 nan 0.000 0.439 110 V N 1.337 121.252 119.914 0.002 0.000 2.808 110 V HA 0.646 4.762 4.120 -0.006 0.000 0.308 110 V C -1.825 174.265 176.094 -0.007 0.000 1.099 110 V CA -0.340 61.968 62.300 0.013 0.000 0.920 110 V CB 1.808 33.635 31.823 0.006 0.000 1.014 110 V HN 0.769 nan 8.190 nan 0.000 0.425 111 K N 4.333 124.735 120.400 0.004 0.000 2.546 111 K HA 0.649 4.965 4.320 -0.006 0.000 0.264 111 K C -2.165 174.376 176.600 -0.098 0.000 0.937 111 K CA -0.552 55.676 56.287 -0.098 0.000 0.833 111 K CB 2.489 34.860 32.500 -0.216 0.000 1.378 111 K HN 0.630 nan 8.250 nan 0.000 0.432 112 V N 4.189 123.999 119.914 -0.173 0.000 2.546 112 V HA 0.421 4.538 4.120 -0.006 0.000 0.284 112 V C -1.489 174.452 176.094 -0.255 0.000 1.050 112 V CA -0.029 62.192 62.300 -0.132 0.000 0.981 112 V CB 0.539 32.269 31.823 -0.155 0.000 0.990 112 V HN 0.675 nan 8.190 nan 0.000 0.474 113 Y N 5.518 125.758 120.300 -0.099 0.000 2.376 113 Y HA 0.565 5.111 4.550 -0.007 0.000 0.340 113 Y C 0.705 176.538 175.900 -0.113 0.000 0.965 113 Y CA -0.751 57.300 58.100 -0.083 0.000 1.078 113 Y CB 1.592 40.026 38.460 -0.043 0.000 1.193 113 Y HN 0.536 nan 8.280 nan 0.000 0.452 114 R N 3.136 123.644 120.500 0.013 0.000 2.679 114 R HA 0.103 4.440 4.340 -0.006 0.000 0.268 114 R C 0.897 177.233 176.300 0.060 0.000 1.044 114 R CA -0.092 55.980 56.100 -0.047 0.000 1.105 114 R CB 0.536 30.810 30.300 -0.044 0.000 0.989 114 R HN 0.829 nan 8.270 nan 0.000 0.447 115 L N 1.899 123.172 121.223 0.083 0.000 2.191 115 L HA -0.184 4.153 4.340 -0.006 0.000 0.212 115 L C 1.190 178.120 176.870 0.101 0.000 1.103 115 L CA 1.400 56.329 54.840 0.148 0.000 0.769 115 L CB -0.272 41.922 42.059 0.225 0.000 0.908 115 L HN 0.612 nan 8.230 nan 0.000 0.438 116 E N -0.072 120.173 120.200 0.074 0.000 2.489 116 E HA -0.054 4.292 4.350 -0.006 0.000 0.193 116 E C 0.624 177.255 176.600 0.052 0.000 1.057 116 E CA 0.359 56.791 56.400 0.054 0.000 0.866 116 E CB 0.183 29.907 29.700 0.040 0.000 0.916 116 E HN 0.455 nan 8.360 nan 0.000 0.500 117 E N 0.254 120.498 120.200 0.074 0.000 2.789 117 E HA 0.211 4.557 4.350 -0.006 0.000 0.208 117 E C -0.397 176.279 176.600 0.127 0.000 0.988 117 E CA -0.145 56.310 56.400 0.093 0.000 1.092 117 E CB 0.653 30.411 29.700 0.096 0.000 1.066 117 E HN 0.183 nan 8.360 nan 0.000 0.465 118 I N 3.834 124.436 120.570 0.052 0.000 2.396 118 I HA 0.126 4.293 4.170 -0.006 0.000 0.289 118 I C -1.893 174.170 176.117 -0.090 0.000 1.056 118 I CA -1.948 59.301 61.300 -0.084 0.000 1.365 118 I CB 0.577 38.527 38.000 -0.083 0.000 1.407 118 I HN -0.152 nan 8.210 nan 0.000 0.509 119 P HA 0.165 nan 4.420 nan 0.000 0.256 119 P C 0.799 178.041 177.300 -0.096 0.000 1.689 119 P CA -0.213 62.836 63.100 -0.084 0.000 1.124 119 P CB 0.478 32.137 31.700 -0.068 0.000 1.766 120 L N 1.042 122.228 121.223 -0.061 0.000 2.081 120 L HA -0.184 4.152 4.340 -0.006 0.000 0.212 120 L C 1.450 178.296 176.870 -0.041 0.000 1.080 120 L CA 1.515 56.329 54.840 -0.044 0.000 0.754 120 L CB -0.667 41.383 42.059 -0.016 0.000 0.893 120 L HN 0.210 nan 8.230 nan 0.000 0.433 121 D N -0.138 120.240 120.400 -0.037 0.000 2.363 121 D HA -0.059 4.578 4.640 -0.006 0.000 0.226 121 D C 1.725 177.995 176.300 -0.049 0.000 1.020 121 D CA 0.709 54.688 54.000 -0.035 0.000 0.892 121 D CB 0.135 40.921 40.800 -0.024 0.000 0.900 121 D HN 0.379 nan 8.370 nan 0.000 0.531 122 K N -0.149 120.212 120.400 -0.064 0.000 2.361 122 K HA 0.170 4.486 4.320 -0.006 0.000 0.194 122 K C 0.648 177.190 176.600 -0.097 0.000 1.032 122 K CA -0.120 56.121 56.287 -0.076 0.000 1.048 122 K CB 0.799 33.253 32.500 -0.075 0.000 0.842 122 K HN 0.051 nan 8.250 nan 0.000 0.526 123 L N 2.598 123.768 121.223 -0.090 0.000 2.453 123 L HA 0.032 4.369 4.340 -0.006 0.000 0.272 123 L C 0.555 177.345 176.870 -0.134 0.000 1.182 123 L CA -0.511 54.278 54.840 -0.086 0.000 0.858 123 L CB 0.415 42.459 42.059 -0.025 0.000 1.120 123 L HN -0.103 nan 8.230 nan 0.000 0.474 124 V N 0.520 120.289 119.914 -0.242 0.000 3.369 124 V HA 0.549 4.665 4.120 -0.006 0.000 0.309 124 V C 0.595 176.434 176.094 -0.425 0.000 1.069 124 V CA -0.783 61.261 62.300 -0.426 0.000 1.042 124 V CB 0.807 32.211 31.823 -0.699 0.000 1.192 124 V HN 0.774 nan 8.190 nan 0.000 0.447 125 F N -0.494 119.308 119.950 -0.248 0.000 2.157 125 F HA -0.258 4.266 4.527 -0.006 0.000 0.312 125 F C 1.215 176.939 175.800 -0.128 0.000 0.144 125 F CA 1.630 59.496 58.000 -0.224 0.000 0.896 125 F CB -1.466 37.285 39.000 -0.415 0.000 4.054 125 F HN 0.940 nan 8.300 nan 0.000 0.189 126 D N -0.840 119.684 120.400 0.206 0.000 2.491 126 D HA 0.146 4.783 4.640 -0.006 0.000 0.228 126 D C 0.997 177.400 176.300 0.171 0.000 1.183 126 D CA 0.142 54.224 54.000 0.136 0.000 0.827 126 D CB -0.800 40.063 40.800 0.106 0.000 0.989 126 D HN 0.534 nan 8.370 nan 0.000 0.494 127 H N 0.875 119.953 119.070 0.013 0.000 2.491 127 H HA -0.004 4.549 4.556 -0.005 0.000 0.290 127 H C 1.897 177.189 175.328 -0.061 0.000 1.050 127 H CA 0.985 57.004 56.048 -0.048 0.000 1.309 127 H CB 0.084 29.845 29.762 -0.001 0.000 1.392 127 H HN 0.315 nan 8.280 nan 0.000 0.554 128 K N 1.289 121.738 120.400 0.082 0.000 2.097 128 K HA -0.117 4.199 4.320 -0.006 0.000 0.205 128 K C 1.696 178.313 176.600 0.029 0.000 1.050 128 K CA 1.132 57.441 56.287 0.037 0.000 0.938 128 K CB 0.183 32.696 32.500 0.022 0.000 0.718 128 K HN 0.174 nan 8.250 nan 0.000 0.442 129 K N 0.492 120.906 120.400 0.024 0.000 2.057 129 K HA -0.080 4.237 4.320 -0.006 0.000 0.206 129 K C 2.141 178.733 176.600 -0.013 0.000 1.050 129 K CA 1.567 57.871 56.287 0.028 0.000 0.935 129 K CB -0.131 32.398 32.500 0.048 0.000 0.715 129 K HN 0.181 nan 8.250 nan 0.000 0.439 130 I N 0.994 121.462 120.570 -0.169 0.000 2.252 130 I HA -0.262 3.905 4.170 -0.006 0.000 0.245 130 I C 2.278 178.357 176.117 -0.063 0.000 1.102 130 I CA 1.264 62.375 61.300 -0.314 0.000 1.385 130 I CB -0.245 37.398 38.000 -0.595 0.000 1.064 130 I HN 0.110 nan 8.210 nan 0.000 0.414 131 I N 0.439 120.994 120.570 -0.024 0.000 2.315 131 I HA -0.268 3.898 4.170 -0.006 0.000 0.248 131 I C 2.432 178.653 176.117 0.172 0.000 1.117 131 I CA 1.260 62.613 61.300 0.089 0.000 1.404 131 I CB -0.140 37.889 38.000 0.048 0.000 1.071 131 I HN 0.215 nan 8.210 nan 0.000 0.419 132 L N 0.125 121.413 121.223 0.109 0.000 2.093 132 L HA -0.218 4.118 4.340 -0.006 0.000 0.208 132 L C 2.105 179.058 176.870 0.138 0.000 1.085 132 L CA 1.147 56.050 54.840 0.106 0.000 0.755 132 L CB -0.581 41.522 42.059 0.073 0.000 0.904 132 L HN 0.253 nan 8.230 nan 0.000 0.435 133 D N -0.277 120.229 120.400 0.176 0.000 2.117 133 D HA -0.229 4.407 4.640 -0.006 0.000 0.197 133 D C 1.857 178.357 176.300 0.333 0.000 0.987 133 D CA 1.204 55.350 54.000 0.242 0.000 0.829 133 D CB -0.151 40.836 40.800 0.313 0.000 0.961 133 D HN 0.214 nan 8.370 nan 0.000 0.460 134 F N 1.567 121.618 119.950 0.168 0.000 2.075 134 F HA -0.128 4.395 4.527 -0.007 0.000 0.297 134 F C 2.135 178.069 175.800 0.224 0.000 1.113 134 F CA 1.195 59.307 58.000 0.187 0.000 1.218 134 F CB -0.565 38.455 39.000 0.033 0.000 0.984 134 F HN -0.127 nan 8.300 nan 0.000 0.472 135 L N 0.153 121.324 121.223 -0.086 0.000 2.079 135 L HA -0.219 4.117 4.340 -0.006 0.000 0.210 135 L C 2.142 178.928 176.870 -0.140 0.000 1.081 135 L CA 1.622 56.336 54.840 -0.211 0.000 0.752 135 L CB -0.712 41.342 42.059 -0.007 0.000 0.896 135 L HN 0.131 nan 8.230 nan 0.000 0.433 136 K N -0.116 120.264 120.400 -0.033 0.000 2.444 136 K HA 0.130 4.446 4.320 -0.006 0.000 0.193 136 K C 1.159 177.721 176.600 -0.062 0.000 1.024 136 K CA 0.532 56.801 56.287 -0.029 0.000 1.077 136 K CB 0.245 32.753 32.500 0.013 0.000 0.833 136 K HN 0.367 nan 8.250 nan 0.000 0.517 137 G N 2.623 111.388 108.800 -0.057 0.000 2.198 137 G HA2 -0.291 3.665 3.960 -0.006 0.000 0.260 137 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.260 137 G C -0.139 174.548 174.900 -0.354 0.000 1.025 137 G CA 0.307 45.252 45.100 -0.258 0.000 0.769 137 G HN 0.385 nan 8.290 nan 0.000 0.507 138 N N 0.510 119.199 118.700 -0.018 0.000 3.050 138 N HA 0.487 5.223 4.740 -0.006 0.000 0.289 138 N C -0.072 175.542 175.510 0.173 0.000 1.209 138 N CA 0.060 53.129 53.050 0.031 0.000 1.154 138 N CB -0.539 38.006 38.487 0.096 0.000 1.444 138 N HN 0.799 nan 8.380 nan 0.000 0.529 139 Y N 0.000 120.322 120.300 0.036 0.000 2.660 139 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 139 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 139 Y CB 0.000 38.502 38.460 0.071 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758