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 2hka_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPVKFKDcGS WVGVIKEVNV SPcPTQPcKL HRGQSYSVNV TFTSNTQSQS DATA SEQUENCE SKAVVHGIVM GIPVPFPIPE SDGcKSGIRc PIEKDKTYNY VNKLPVKNEY DATA SEQUENCE PSIKVVVEWE LTDDKNQRFF cWQIPIEVEA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.581 176.600 -0.031 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.702 29.700 0.003 0.000 0.812 2 P HA 0.191 nan 4.420 nan 0.000 0.276 2 P C -0.922 176.358 177.300 -0.033 0.000 1.230 2 P CA -0.476 62.597 63.100 -0.044 0.000 0.776 2 P CB 0.597 32.280 31.700 -0.028 0.000 0.888 3 V N 0.192 120.083 119.914 -0.038 0.000 3.001 3 V HA 0.564 4.684 4.120 0.001 0.000 0.314 3 V C -0.212 175.908 176.094 0.043 0.000 1.099 3 V CA -1.415 60.876 62.300 -0.014 0.000 0.989 3 V CB 1.982 33.783 31.823 -0.037 0.000 1.040 3 V HN 0.338 nan 8.190 nan 0.000 0.434 4 K N 2.303 122.709 120.400 0.011 0.000 2.350 4 K HA 0.511 4.832 4.320 0.001 0.000 0.279 4 K C -0.963 175.667 176.600 0.051 0.000 1.027 4 K CA -0.213 56.051 56.287 -0.038 0.000 0.969 4 K CB 0.508 32.973 32.500 -0.058 0.000 0.954 4 K HN 0.815 nan 8.250 nan 0.000 0.474 5 F N 0.691 120.611 119.950 -0.050 0.000 2.643 5 F HA 0.506 5.034 4.527 0.002 0.000 0.314 5 F C -1.361 174.471 175.800 0.053 0.000 1.096 5 F CA -1.277 56.725 58.000 0.004 0.000 0.953 5 F CB 1.189 40.143 39.000 -0.077 0.000 1.345 5 F HN 0.326 nan 8.300 nan 0.000 0.468 6 K N 1.584 122.184 120.400 0.334 0.000 2.244 6 K HA 0.204 4.525 4.320 0.001 0.000 0.260 6 K C -1.501 175.362 176.600 0.438 0.000 0.951 6 K CA -0.578 55.840 56.287 0.219 0.000 0.826 6 K CB 1.338 33.931 32.500 0.155 0.000 1.108 6 K HN 0.881 nan 8.250 nan 0.000 0.433 7 D N 3.899 124.517 120.400 0.364 0.000 2.312 7 D HA 0.054 4.695 4.640 0.001 0.000 0.252 7 D C 0.468 176.917 176.300 0.249 0.000 1.150 7 D CA -0.428 53.813 54.000 0.402 0.000 0.870 7 D CB 0.819 41.837 40.800 0.365 0.000 1.153 7 D HN 0.706 nan 8.370 nan 0.000 0.457 8 c N 1.946 120.681 118.600 0.225 0.000 2.780 8 c HA 0.682 5.252 4.570 0.001 0.000 0.287 8 c C 1.218 175.363 174.090 0.092 0.000 1.288 8 c CA -0.114 56.290 56.329 0.126 0.000 1.713 8 c CB -0.727 41.832 42.510 0.081 0.000 1.955 8 c HN 0.723 nan 8.230 nan 0.000 0.613 9 G N 0.595 109.477 108.800 0.137 0.000 2.332 9 G HA2 -0.023 3.938 3.960 0.001 0.000 0.216 9 G HA3 -0.023 3.938 3.960 0.001 0.000 0.216 9 G C -0.220 174.791 174.900 0.184 0.000 1.041 9 G CA -0.210 44.961 45.100 0.118 0.000 0.836 9 G HN 0.392 nan 8.290 nan 0.000 0.530 10 S N 0.048 115.892 115.700 0.239 0.000 2.544 10 S HA 0.256 4.727 4.470 0.001 0.000 0.290 10 S C 0.601 175.411 174.600 0.350 0.000 1.276 10 S CA 0.341 58.703 58.200 0.269 0.000 1.075 10 S CB 1.019 64.394 63.200 0.293 0.000 0.849 10 S HN 0.534 nan 8.310 nan 0.000 0.494 11 W N 3.101 124.426 121.300 0.043 0.000 4.011 11 W HA 0.083 4.744 4.660 0.001 0.000 0.213 11 W C 0.871 177.407 176.519 0.029 0.000 1.060 11 W CA 0.070 57.428 57.345 0.023 0.000 1.775 11 W CB 0.250 29.697 29.460 -0.023 0.000 0.793 11 W HN 0.546 nan 8.180 nan 0.000 0.863 12 V N 0.107 120.048 119.914 0.045 0.000 3.249 12 V HA 0.594 4.714 4.120 0.001 0.000 0.338 12 V C 0.092 176.294 176.094 0.179 0.000 1.363 12 V CA 0.467 62.733 62.300 -0.055 0.000 1.205 12 V CB -0.334 31.388 31.823 -0.169 0.000 1.164 12 V HN 0.085 nan 8.190 nan 0.000 0.458 13 G N -0.843 108.104 108.800 0.245 0.000 2.677 13 G HA2 0.608 4.569 3.960 0.001 0.000 0.291 13 G HA3 0.608 4.569 3.960 0.001 0.000 0.291 13 G C -1.786 173.310 174.900 0.327 0.000 1.435 13 G CA -0.545 44.813 45.100 0.430 0.000 0.826 13 G HN 0.225 nan 8.290 nan 0.000 0.491 14 V N 1.290 121.418 119.914 0.357 0.000 2.483 14 V HA 0.414 4.534 4.120 0.001 0.000 0.297 14 V C 0.034 176.306 176.094 0.295 0.000 1.027 14 V CA -0.597 61.862 62.300 0.266 0.000 0.855 14 V CB 1.485 33.414 31.823 0.178 0.000 0.995 14 V HN 0.658 nan 8.190 nan 0.000 0.424 15 I N 5.238 125.958 120.570 0.251 0.000 2.471 15 I HA 0.271 4.441 4.170 0.001 0.000 0.286 15 I C 1.078 177.286 176.117 0.151 0.000 1.079 15 I CA -0.198 61.195 61.300 0.155 0.000 1.398 15 I CB 0.991 38.984 38.000 -0.011 0.000 1.403 15 I HN 0.606 nan 8.210 nan 0.000 0.530 16 K N 4.254 124.704 120.400 0.084 0.000 2.287 16 K HA 0.249 4.569 4.320 0.001 0.000 0.199 16 K C 0.246 176.873 176.600 0.044 0.000 1.061 16 K CA 0.615 56.941 56.287 0.067 0.000 0.976 16 K CB 0.494 33.011 32.500 0.029 0.000 0.898 16 K HN 0.662 nan 8.250 nan 0.000 0.492 17 E N -0.129 120.036 120.200 -0.058 0.000 2.400 17 E HA 0.212 4.563 4.350 0.001 0.000 0.285 17 E C -1.775 174.610 176.600 -0.358 0.000 1.005 17 E CA -0.348 55.988 56.400 -0.107 0.000 0.816 17 E CB 2.020 31.679 29.700 -0.068 0.000 1.220 17 E HN -0.257 nan 8.360 nan 0.000 0.426 18 V N 4.108 123.749 119.914 -0.455 0.000 2.350 18 V HA 0.393 4.513 4.120 0.001 0.000 0.285 18 V C -0.389 175.453 176.094 -0.420 0.000 1.014 18 V CA -0.837 61.013 62.300 -0.751 0.000 0.831 18 V CB 1.400 32.419 31.823 -1.340 0.000 1.000 18 V HN 0.527 nan 8.190 nan 0.000 0.433 19 N N 4.297 122.801 118.700 -0.327 0.000 2.446 19 N HA 0.497 5.238 4.740 0.001 0.000 0.265 19 N C -1.275 174.152 175.510 -0.138 0.000 0.975 19 N CA -0.137 52.805 53.050 -0.180 0.000 0.928 19 N CB 2.132 40.549 38.487 -0.118 0.000 1.160 19 N HN 0.376 nan 8.380 nan 0.000 0.495 20 V N 2.156 122.021 119.914 -0.082 0.000 2.448 20 V HA 0.524 4.645 4.120 0.001 0.000 0.295 20 V C -0.228 175.906 176.094 0.066 0.000 1.025 20 V CA -0.566 61.737 62.300 0.005 0.000 0.859 20 V CB 1.541 33.370 31.823 0.010 0.000 0.988 20 V HN 0.640 nan 8.190 nan 0.000 0.431 21 S N 5.953 121.731 115.700 0.131 0.000 2.547 21 S HA 0.629 5.100 4.470 0.001 0.000 0.281 21 S C -2.915 171.824 174.600 0.233 0.000 1.118 21 S CA -1.025 57.262 58.200 0.145 0.000 0.947 21 S CB 2.677 65.917 63.200 0.067 0.000 1.053 21 S HN 0.652 nan 8.310 nan 0.000 0.482 22 P HA 0.388 nan 4.420 nan 0.000 0.292 22 P C -0.933 176.509 177.300 0.236 0.000 1.287 22 P CA -0.374 62.844 63.100 0.197 0.000 0.800 22 P CB 0.843 32.632 31.700 0.149 0.000 0.945 23 c N 7.024 125.700 118.600 0.127 0.000 3.452 23 c HA 0.297 4.867 4.570 0.001 0.000 0.251 23 c C -1.267 172.851 174.090 0.048 0.000 1.160 23 c CA -1.768 54.607 56.329 0.076 0.000 1.328 23 c CB 0.074 42.607 42.510 0.038 0.000 1.819 23 c HN 0.450 nan 8.230 nan 0.000 0.543 24 P HA 0.019 nan 4.420 nan 0.000 0.221 24 P C 0.457 177.772 177.300 0.025 0.000 1.150 24 P CA 1.496 64.619 63.100 0.038 0.000 0.800 24 P CB 0.171 31.899 31.700 0.047 0.000 0.787 25 T N -3.671 110.896 114.554 0.022 0.000 2.896 25 T HA 0.573 4.923 4.350 0.001 0.000 0.297 25 T C -0.840 173.862 174.700 0.003 0.000 1.108 25 T CA -0.830 61.277 62.100 0.012 0.000 1.004 25 T CB 2.393 71.270 68.868 0.014 0.000 1.159 25 T HN -0.078 nan 8.240 nan 0.000 0.499 26 Q N 0.614 120.413 119.800 -0.001 0.000 2.387 26 Q HA 0.598 4.939 4.340 0.001 0.000 0.273 26 Q C -2.590 173.407 176.000 -0.004 0.000 1.089 26 Q CA -2.030 53.770 55.803 -0.005 0.000 0.824 26 Q CB 1.208 29.944 28.738 -0.004 0.000 1.367 26 Q HN 0.545 nan 8.270 nan 0.000 0.443 27 P HA 0.053 nan 4.420 nan 0.000 0.268 27 P C -0.986 176.299 177.300 -0.025 0.000 1.205 27 P CA -0.270 62.826 63.100 -0.007 0.000 0.771 27 P CB 0.392 32.090 31.700 -0.003 0.000 0.858 28 c N 3.359 121.938 118.600 -0.034 0.000 2.538 28 c HA 0.005 4.576 4.570 0.001 0.000 0.408 28 c C 0.943 174.964 174.090 -0.116 0.000 1.421 28 c CA -0.064 56.222 56.329 -0.071 0.000 1.642 28 c CB -1.110 41.343 42.510 -0.094 0.000 2.553 28 c HN 0.447 nan 8.230 nan 0.000 0.604 29 K N 3.704 124.024 120.400 -0.132 0.000 2.240 29 K HA 0.573 4.894 4.320 0.001 0.000 0.271 29 K C -0.795 175.621 176.600 -0.308 0.000 1.018 29 K CA -0.104 56.072 56.287 -0.184 0.000 0.874 29 K CB 0.862 33.269 32.500 -0.156 0.000 1.098 29 K HN 0.566 nan 8.250 nan 0.000 0.458 30 L N 3.976 124.999 121.223 -0.332 0.000 2.313 30 L HA 0.359 4.699 4.340 0.001 0.000 0.283 30 L C 0.070 176.870 176.870 -0.118 0.000 1.013 30 L CA -1.002 53.610 54.840 -0.378 0.000 0.816 30 L CB 1.067 42.858 42.059 -0.448 0.000 1.236 30 L HN 0.477 nan 8.230 nan 0.000 0.419 31 H N 3.105 122.339 119.070 0.275 0.000 2.548 31 H HA 0.277 4.833 4.556 0.001 0.000 0.331 31 H C -0.140 175.314 175.328 0.210 0.000 1.093 31 H CA -0.461 55.715 56.048 0.214 0.000 1.367 31 H CB 1.141 31.019 29.762 0.193 0.000 1.455 31 H HN 0.408 nan 8.280 nan 0.000 0.519 32 R N 0.711 121.362 120.500 0.253 0.000 2.522 32 R HA 0.141 4.481 4.340 0.001 0.000 0.284 32 R C 1.090 177.464 176.300 0.123 0.000 1.032 32 R CA 1.015 57.212 56.100 0.162 0.000 1.049 32 R CB 0.261 30.633 30.300 0.120 0.000 0.956 32 R HN 1.056 nan 8.270 nan 0.000 0.422 33 G N 1.369 110.207 108.800 0.062 0.000 2.194 33 G HA2 -0.293 3.668 3.960 0.001 0.000 0.236 33 G HA3 -0.293 3.668 3.960 0.001 0.000 0.236 33 G C 0.078 175.004 174.900 0.044 0.000 0.987 33 G CA -0.113 45.003 45.100 0.026 0.000 0.635 33 G HN 0.559 nan 8.290 nan 0.000 0.520 34 Q N 0.299 120.168 119.800 0.115 0.000 2.257 34 Q HA 0.719 5.059 4.340 0.001 0.000 0.262 34 Q C -0.620 175.421 176.000 0.067 0.000 0.997 34 Q CA -0.413 55.418 55.803 0.047 0.000 0.873 34 Q CB 1.463 30.232 28.738 0.051 0.000 1.312 34 Q HN 0.216 nan 8.270 nan 0.000 0.450 35 S N 1.197 116.834 115.700 -0.105 0.000 2.503 35 S HA 0.562 5.033 4.470 0.001 0.000 0.301 35 S C -1.612 172.841 174.600 -0.246 0.000 1.087 35 S CA -0.433 57.775 58.200 0.014 0.000 1.042 35 S CB 0.616 63.843 63.200 0.044 0.000 1.043 35 S HN 0.398 nan 8.310 nan 0.000 0.489 36 Y N 0.704 121.094 120.300 0.150 0.000 2.429 36 Y HA 0.492 5.043 4.550 0.002 0.000 0.342 36 Y C 0.597 176.569 175.900 0.119 0.000 1.004 36 Y CA -0.777 57.399 58.100 0.127 0.000 1.075 36 Y CB 1.575 40.116 38.460 0.135 0.000 1.214 36 Y HN 0.555 nan 8.280 nan 0.000 0.455 37 S N 1.942 117.742 115.700 0.166 0.000 2.505 37 S HA 0.524 4.994 4.470 0.001 0.000 0.276 37 S C -0.886 173.768 174.600 0.090 0.000 1.274 37 S CA -0.470 57.790 58.200 0.101 0.000 1.053 37 S CB -0.081 63.145 63.200 0.043 0.000 0.919 37 S HN 0.437 nan 8.310 nan 0.000 0.490 38 V N 6.218 126.156 119.914 0.041 0.000 2.448 38 V HA 0.495 4.616 4.120 0.001 0.000 0.295 38 V C -0.191 175.841 176.094 -0.102 0.000 1.025 38 V CA -0.937 61.330 62.300 -0.056 0.000 0.859 38 V CB 1.644 33.361 31.823 -0.177 0.000 0.988 38 V HN 0.874 nan 8.190 nan 0.000 0.431 39 N N 4.057 122.684 118.700 -0.122 0.000 2.540 39 N HA 0.416 5.157 4.740 0.001 0.000 0.275 39 N C -1.334 174.083 175.510 -0.154 0.000 1.053 39 N CA -0.199 52.792 53.050 -0.097 0.000 0.876 39 N CB 1.991 40.434 38.487 -0.075 0.000 1.284 39 N HN 0.355 nan 8.380 nan 0.000 0.518 40 V N 2.891 122.749 119.914 -0.093 0.000 2.347 40 V HA 0.411 4.532 4.120 0.001 0.000 0.280 40 V C 0.289 176.384 176.094 0.001 0.000 1.021 40 V CA -0.535 61.625 62.300 -0.232 0.000 0.847 40 V CB 1.205 32.720 31.823 -0.513 0.000 0.990 40 V HN 0.547 nan 8.190 nan 0.000 0.444 41 T N 7.141 121.661 114.554 -0.056 0.000 2.744 41 T HA 0.689 5.039 4.350 0.001 0.000 0.291 41 T C -0.513 174.256 174.700 0.114 0.000 0.957 41 T CA -0.038 62.073 62.100 0.019 0.000 1.002 41 T CB 0.201 69.043 68.868 -0.043 0.000 0.919 41 T HN 0.584 nan 8.240 nan 0.000 0.468 42 F N -0.288 119.677 119.950 0.025 0.000 2.645 42 F HA 0.768 5.295 4.527 0.001 0.000 0.310 42 F C -0.702 175.178 175.800 0.133 0.000 1.102 42 F CA -1.140 56.910 58.000 0.083 0.000 0.952 42 F CB 0.968 40.072 39.000 0.172 0.000 1.326 42 F HN 0.244 nan 8.300 nan 0.000 0.456 43 T N 1.513 116.164 114.554 0.161 0.000 2.797 43 T HA 0.464 4.814 4.350 0.001 0.000 0.279 43 T C -0.532 174.342 174.700 0.290 0.000 0.991 43 T CA -0.584 61.551 62.100 0.059 0.000 0.979 43 T CB 1.337 70.238 68.868 0.055 0.000 0.943 43 T HN 0.822 nan 8.240 nan 0.000 0.444 44 S N 2.194 118.055 115.700 0.268 0.000 2.565 44 S HA 0.206 4.677 4.470 0.001 0.000 0.274 44 S C 0.779 175.555 174.600 0.294 0.000 1.309 44 S CA -0.683 57.781 58.200 0.441 0.000 1.043 44 S CB 0.197 63.661 63.200 0.441 0.000 0.939 44 S HN 0.590 nan 8.310 nan 0.000 0.504 45 N N 2.481 121.352 118.700 0.285 0.000 2.214 45 N HA 0.179 4.920 4.740 0.001 0.000 0.214 45 N C 0.006 175.584 175.510 0.114 0.000 1.132 45 N CA 0.032 53.161 53.050 0.131 0.000 0.856 45 N CB 0.955 39.460 38.487 0.030 0.000 1.020 45 N HN 0.612 nan 8.380 nan 0.000 0.509 46 T N -0.491 114.188 114.554 0.208 0.000 2.648 46 T HA 0.295 4.645 4.350 0.001 0.000 0.304 46 T C -1.859 172.986 174.700 0.243 0.000 1.312 46 T CA -0.566 61.634 62.100 0.166 0.000 1.023 46 T CB 1.202 70.126 68.868 0.093 0.000 1.612 46 T HN 0.119 nan 8.240 nan 0.000 0.487 47 Q N 0.381 120.293 119.800 0.186 0.000 2.416 47 Q HA 0.860 5.200 4.340 0.001 0.000 0.279 47 Q C -1.125 174.995 176.000 0.200 0.000 1.101 47 Q CA -0.933 54.986 55.803 0.193 0.000 0.830 47 Q CB 2.131 30.944 28.738 0.125 0.000 1.402 47 Q HN 0.517 nan 8.270 nan 0.000 0.445 48 S N -0.460 115.360 115.700 0.200 0.000 2.558 48 S HA 0.113 4.583 4.470 0.001 0.000 0.277 48 S C -0.316 174.359 174.600 0.125 0.000 1.143 48 S CA -0.444 57.865 58.200 0.181 0.000 0.865 48 S CB 1.825 65.218 63.200 0.322 0.000 1.102 48 S HN 0.687 nan 8.310 nan 0.000 0.454 49 Q N 1.219 121.073 119.800 0.091 0.000 2.187 49 Q HA 0.127 4.467 4.340 0.001 0.000 0.199 49 Q C 0.972 177.011 176.000 0.066 0.000 0.957 49 Q CA 1.088 56.930 55.803 0.066 0.000 0.857 49 Q CB -0.041 28.728 28.738 0.051 0.000 0.929 49 Q HN 0.810 nan 8.270 nan 0.000 0.453 50 S N -0.706 115.044 115.700 0.084 0.000 2.697 50 S HA 0.738 5.208 4.470 0.001 0.000 0.289 50 S C -0.584 174.096 174.600 0.132 0.000 1.149 50 S CA -0.511 57.738 58.200 0.082 0.000 0.850 50 S CB 2.338 65.575 63.200 0.061 0.000 1.151 50 S HN 0.111 nan 8.310 nan 0.000 0.491 51 S N -0.168 115.601 115.700 0.114 0.000 2.533 51 S HA 0.697 5.168 4.470 0.001 0.000 0.271 51 S C -1.399 173.257 174.600 0.093 0.000 1.143 51 S CA -0.892 57.397 58.200 0.149 0.000 0.891 51 S CB 1.574 64.852 63.200 0.131 0.000 1.105 51 S HN 1.038 nan 8.310 nan 0.000 0.468 52 K N 1.265 121.699 120.400 0.057 0.000 2.427 52 K HA 0.760 5.081 4.320 0.001 0.000 0.252 52 K C -1.124 175.472 176.600 -0.008 0.000 0.931 52 K CA -0.782 55.527 56.287 0.037 0.000 0.793 52 K CB 2.007 34.515 32.500 0.013 0.000 1.211 52 K HN 0.974 nan 8.250 nan 0.000 0.426 53 A N 2.907 125.754 122.820 0.044 0.000 2.317 53 A HA 0.591 4.911 4.320 0.001 0.000 0.327 53 A C -1.225 176.325 177.584 -0.058 0.000 1.178 53 A CA -0.703 51.345 52.037 0.019 0.000 0.817 53 A CB 1.512 20.690 19.000 0.296 0.000 1.189 53 A HN 0.520 nan 8.150 nan 0.000 0.489 54 V N 3.649 123.472 119.914 -0.151 0.000 2.638 54 V HA 0.733 4.853 4.120 0.001 0.000 0.306 54 V C -1.196 174.705 176.094 -0.322 0.000 1.052 54 V CA -0.381 61.808 62.300 -0.186 0.000 0.885 54 V CB 1.706 33.486 31.823 -0.072 0.000 0.999 54 V HN 0.782 nan 8.190 nan 0.000 0.424 55 V N 6.240 125.891 119.914 -0.438 0.000 2.680 55 V HA 0.665 4.786 4.120 0.001 0.000 0.309 55 V C -0.897 174.984 176.094 -0.354 0.000 1.052 55 V CA -0.547 61.432 62.300 -0.535 0.000 0.908 55 V CB 2.005 33.294 31.823 -0.891 0.000 1.001 55 V HN 1.063 nan 8.190 nan 0.000 0.431 56 H N 0.981 119.909 119.070 -0.236 0.000 2.637 56 H HA 0.715 5.272 4.556 0.001 0.000 0.363 56 H C 0.269 175.530 175.328 -0.112 0.000 1.131 56 H CA -0.103 55.878 56.048 -0.112 0.000 1.183 56 H CB 2.118 31.816 29.762 -0.108 0.000 1.637 56 H HN 0.908 nan 8.280 nan 0.000 0.531 57 G N 2.521 111.378 108.800 0.095 0.000 2.522 57 G HA2 0.411 4.371 3.960 0.001 0.000 0.318 57 G HA3 0.411 4.371 3.960 0.001 0.000 0.318 57 G C -0.416 174.511 174.900 0.045 0.000 1.192 57 G CA -0.556 44.573 45.100 0.047 0.000 0.988 57 G HN 0.607 nan 8.290 nan 0.000 0.480 58 I N 2.933 123.513 120.570 0.017 0.000 2.389 58 I HA 0.087 4.257 4.170 0.001 0.000 0.295 58 I C -0.171 175.950 176.117 0.007 0.000 1.117 58 I CA -0.139 61.169 61.300 0.013 0.000 1.317 58 I CB 0.832 38.834 38.000 0.003 0.000 1.431 58 I HN -0.024 nan 8.210 nan 0.000 0.521 59 V N 7.783 127.700 119.914 0.006 0.000 2.417 59 V HA 0.249 4.370 4.120 0.001 0.000 0.291 59 V C 0.649 176.743 176.094 -0.000 0.000 1.024 59 V CA -0.686 61.615 62.300 0.001 0.000 0.861 59 V CB 1.418 33.235 31.823 -0.009 0.000 0.985 59 V HN 0.887 nan 8.190 nan 0.000 0.436 60 M N 3.890 123.491 119.600 0.002 0.000 2.503 60 M HA -0.254 4.227 4.480 0.001 0.000 0.199 60 M C 1.250 177.550 176.300 -0.001 0.000 0.466 60 M CA 1.232 56.533 55.300 0.001 0.000 0.510 60 M CB -1.355 31.245 32.600 0.000 0.000 1.858 60 M HN 1.276 nan 8.290 nan 0.000 0.799 61 G N -0.959 107.841 108.800 -0.001 0.000 2.199 61 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 61 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 61 G C 0.037 174.933 174.900 -0.006 0.000 0.982 61 G CA 0.157 45.255 45.100 -0.004 0.000 0.632 61 G HN 0.514 nan 8.290 nan 0.000 0.529 62 I N 2.894 123.462 120.570 -0.003 0.000 2.315 62 I HA 0.324 4.494 4.170 0.001 0.000 0.291 62 I C -2.022 174.100 176.117 0.009 0.000 1.006 62 I CA -2.889 58.410 61.300 -0.002 0.000 1.265 62 I CB 1.047 39.045 38.000 -0.002 0.000 1.387 62 I HN -0.062 nan 8.210 nan 0.000 0.475 63 P HA 0.237 nan 4.420 nan 0.000 0.282 63 P C -0.647 176.724 177.300 0.119 0.000 1.274 63 P CA -0.137 62.997 63.100 0.056 0.000 0.770 63 P CB 1.535 33.227 31.700 -0.014 0.000 0.867 64 V N 6.547 126.528 119.914 0.112 0.000 2.604 64 V HA 0.339 4.460 4.120 0.001 0.000 0.305 64 V C -2.233 173.837 176.094 -0.039 0.000 1.043 64 V CA -2.487 59.839 62.300 0.043 0.000 0.888 64 V CB 1.959 33.771 31.823 -0.020 0.000 0.995 64 V HN 0.409 nan 8.190 nan 0.000 0.429 65 P HA 0.066 nan 4.420 nan 0.000 0.264 65 P C -1.080 176.096 177.300 -0.207 0.000 1.183 65 P CA 0.324 63.185 63.100 -0.397 0.000 0.763 65 P CB 0.145 31.668 31.700 -0.296 0.000 0.807 66 F N 5.596 125.330 119.950 -0.359 0.000 2.426 66 F HA 0.440 4.967 4.527 0.001 0.000 0.348 66 F C -2.163 173.518 175.800 -0.199 0.000 1.124 66 F CA -2.754 55.099 58.000 -0.245 0.000 1.008 66 F CB 1.224 40.075 39.000 -0.249 0.000 1.139 66 F HN 0.231 nan 8.300 nan 0.000 0.452 67 P HA 0.236 nan 4.420 nan 0.000 0.267 67 P C -0.876 176.420 177.300 -0.007 0.000 1.205 67 P CA 0.144 63.152 63.100 -0.153 0.000 0.765 67 P CB 0.453 32.057 31.700 -0.161 0.000 0.828 68 I N 0.541 121.129 120.570 0.030 0.000 2.934 68 I HA 0.544 4.715 4.170 0.001 0.000 0.306 68 I C -1.917 174.259 176.117 0.098 0.000 1.110 68 I CA -2.867 58.501 61.300 0.113 0.000 1.019 68 I CB 1.848 39.910 38.000 0.104 0.000 1.227 68 I HN 0.054 nan 8.210 nan 0.000 0.434 69 P HA -0.046 nan 4.420 nan 0.000 0.217 69 P C -0.234 177.119 177.300 0.088 0.000 1.150 69 P CA 1.345 64.503 63.100 0.096 0.000 0.832 69 P CB 0.170 31.933 31.700 0.104 0.000 0.787 70 E N -1.405 118.869 120.200 0.123 0.000 2.278 70 E HA 0.332 4.682 4.350 0.001 0.000 0.272 70 E C 0.174 176.871 176.600 0.161 0.000 0.890 70 E CA -0.384 56.086 56.400 0.116 0.000 0.770 70 E CB 0.906 30.667 29.700 0.102 0.000 1.212 70 E HN -0.134 nan 8.360 nan 0.000 0.415 71 S N 2.350 118.123 115.700 0.122 0.000 2.523 71 S HA 0.146 4.616 4.470 0.001 0.000 0.217 71 S C 0.345 175.030 174.600 0.141 0.000 0.996 71 S CA -0.330 57.947 58.200 0.128 0.000 0.921 71 S CB 0.128 63.361 63.200 0.056 0.000 0.829 71 S HN 0.433 nan 8.310 nan 0.000 0.495 72 D N 2.044 122.521 120.400 0.128 0.000 2.365 72 D HA 0.404 5.045 4.640 0.001 0.000 0.237 72 D C 1.355 177.754 176.300 0.166 0.000 1.190 72 D CA 0.064 54.133 54.000 0.117 0.000 0.867 72 D CB 1.070 41.918 40.800 0.079 0.000 1.050 72 D HN 0.212 nan 8.370 nan 0.000 0.491 73 G N 2.647 111.568 108.800 0.201 0.000 2.450 73 G HA2 -0.263 3.698 3.960 0.001 0.000 0.220 73 G HA3 -0.263 3.698 3.960 0.001 0.000 0.220 73 G C 1.614 176.614 174.900 0.167 0.000 1.130 73 G CA 0.515 45.783 45.100 0.280 0.000 0.760 73 G HN 0.652 nan 8.290 nan 0.000 0.557 74 c N 0.047 118.706 118.600 0.098 0.000 2.485 74 c HA 0.193 4.764 4.570 0.001 0.000 0.283 74 c C 2.023 176.145 174.090 0.054 0.000 1.478 74 c CA 0.373 56.736 56.329 0.057 0.000 1.741 74 c CB -0.664 41.871 42.510 0.042 0.000 1.675 74 c HN 0.395 nan 8.230 nan 0.000 0.573 75 K N -0.014 120.424 120.400 0.064 0.000 2.478 75 K HA 0.121 4.441 4.320 0.001 0.000 0.205 75 K C 0.455 177.071 176.600 0.027 0.000 1.033 75 K CA 0.048 56.361 56.287 0.044 0.000 1.091 75 K CB 0.459 32.987 32.500 0.047 0.000 0.844 75 K HN 0.180 nan 8.250 nan 0.000 0.507 76 S N 0.484 116.197 115.700 0.022 0.000 2.525 76 S HA 0.230 4.701 4.470 0.001 0.000 0.242 76 S C 0.745 175.291 174.600 -0.091 0.000 1.164 76 S CA 0.022 58.168 58.200 -0.090 0.000 1.154 76 S CB 1.073 64.135 63.200 -0.230 0.000 0.875 76 S HN 0.572 nan 8.310 nan 0.000 0.482 77 G N 1.653 110.444 108.800 -0.015 0.000 2.176 77 G HA2 -0.232 3.729 3.960 0.001 0.000 0.253 77 G HA3 -0.232 3.729 3.960 0.001 0.000 0.253 77 G C -0.005 174.942 174.900 0.079 0.000 0.979 77 G CA -0.266 44.844 45.100 0.016 0.000 0.641 77 G HN 0.559 nan 8.290 nan 0.000 0.530 78 I N 1.159 121.782 120.570 0.088 0.000 2.339 78 I HA 0.359 4.530 4.170 0.001 0.000 0.290 78 I C 0.654 176.802 176.117 0.051 0.000 0.994 78 I CA -0.966 60.383 61.300 0.082 0.000 1.191 78 I CB 1.335 39.330 38.000 -0.009 0.000 1.343 78 I HN -0.080 nan 8.210 nan 0.000 0.458 79 R N 6.148 126.714 120.500 0.109 0.000 2.308 79 R HA 0.298 4.638 4.340 0.001 0.000 0.325 79 R C -1.007 175.333 176.300 0.066 0.000 1.161 79 R CA -0.241 55.911 56.100 0.087 0.000 1.022 79 R CB 0.158 30.521 30.300 0.105 0.000 1.091 79 R HN 0.657 nan 8.270 nan 0.000 0.497 80 c N 5.221 123.834 118.600 0.022 0.000 2.520 80 c HA 0.374 4.944 4.570 0.001 0.000 0.376 80 c C -1.686 172.427 174.090 0.038 0.000 1.268 80 c CA -1.124 55.210 56.329 0.008 0.000 2.414 80 c CB 0.639 43.151 42.510 0.003 0.000 2.521 80 c HN 0.598 nan 8.230 nan 0.000 0.618 81 P HA 0.214 nan 4.420 nan 0.000 0.268 81 P C -0.494 176.833 177.300 0.046 0.000 1.205 81 P CA 0.198 63.325 63.100 0.045 0.000 0.771 81 P CB 0.227 31.962 31.700 0.058 0.000 0.858 82 I N 2.665 123.235 120.570 -0.000 0.000 2.529 82 I HA 0.085 4.256 4.170 0.001 0.000 0.284 82 I C 0.935 177.131 176.117 0.130 0.000 1.082 82 I CA 0.256 61.518 61.300 -0.064 0.000 1.406 82 I CB 0.365 38.206 38.000 -0.264 0.000 1.405 82 I HN 0.325 nan 8.210 nan 0.000 0.548 83 E N 5.454 125.801 120.200 0.246 0.000 2.244 83 E HA 0.310 4.661 4.350 0.001 0.000 0.266 83 E C -0.801 175.920 176.600 0.202 0.000 0.914 83 E CA -1.141 55.373 56.400 0.190 0.000 0.794 83 E CB 2.166 31.950 29.700 0.139 0.000 1.210 83 E HN 0.372 nan 8.360 nan 0.000 0.414 84 K N 1.701 122.189 120.400 0.148 0.000 2.489 84 K HA -0.097 4.223 4.320 0.001 0.000 0.278 84 K C -0.516 176.136 176.600 0.087 0.000 1.000 84 K CA 0.463 56.828 56.287 0.130 0.000 1.012 84 K CB 0.209 32.764 32.500 0.091 0.000 0.903 84 K HN 0.503 nan 8.250 nan 0.000 0.485 85 D N 1.333 121.783 120.400 0.083 0.000 3.076 85 D HA -0.164 4.477 4.640 0.001 0.000 0.218 85 D C -0.810 175.472 176.300 -0.030 0.000 1.156 85 D CA 1.179 55.197 54.000 0.030 0.000 0.921 85 D CB -0.528 40.279 40.800 0.013 0.000 1.113 85 D HN 0.575 nan 8.370 nan 0.000 0.418 86 K N 0.114 120.484 120.400 -0.050 0.000 2.110 86 K HA 0.457 4.778 4.320 0.001 0.000 0.263 86 K C 0.072 176.402 176.600 -0.451 0.000 0.975 86 K CA -0.270 55.856 56.287 -0.269 0.000 0.895 86 K CB 1.386 33.667 32.500 -0.364 0.000 1.060 86 K HN -0.169 nan 8.250 nan 0.000 0.448 87 T N 2.293 116.514 114.554 -0.555 0.000 2.799 87 T HA 0.377 4.727 4.350 0.001 0.000 0.286 87 T C -0.991 173.233 174.700 -0.794 0.000 0.973 87 T CA -0.325 61.461 62.100 -0.522 0.000 1.035 87 T CB 0.201 68.892 68.868 -0.294 0.000 0.932 87 T HN 0.267 nan 8.240 nan 0.000 0.469 88 Y N 1.370 121.330 120.300 -0.567 0.000 2.570 88 Y HA 0.436 4.986 4.550 0.001 0.000 0.345 88 Y C 0.433 176.155 175.900 -0.297 0.000 1.014 88 Y CA -1.278 56.538 58.100 -0.473 0.000 1.063 88 Y CB 1.672 39.741 38.460 -0.652 0.000 1.272 88 Y HN 0.577 nan 8.280 nan 0.000 0.477 89 N N 1.131 119.882 118.700 0.084 0.000 2.626 89 N HA 0.159 4.900 4.740 0.001 0.000 0.242 89 N C -1.811 173.826 175.510 0.211 0.000 1.005 89 N CA -0.594 52.522 53.050 0.109 0.000 0.905 89 N CB 0.837 39.340 38.487 0.025 0.000 1.128 89 N HN 0.516 nan 8.380 nan 0.000 0.512 90 Y N 2.914 123.353 120.300 0.230 0.000 2.436 90 Y HA 0.361 4.912 4.550 0.002 0.000 0.336 90 Y C -0.794 175.160 175.900 0.091 0.000 1.049 90 Y CA -0.247 57.998 58.100 0.242 0.000 1.294 90 Y CB 0.513 39.228 38.460 0.424 0.000 1.179 90 Y HN 0.124 nan 8.280 nan 0.000 0.520 91 V N 7.584 127.246 119.914 -0.420 0.000 2.588 91 V HA 0.463 4.584 4.120 0.001 0.000 0.304 91 V C -0.558 175.289 176.094 -0.413 0.000 1.042 91 V CA -0.802 61.308 62.300 -0.318 0.000 0.877 91 V CB 1.565 33.307 31.823 -0.135 0.000 0.996 91 V HN 0.922 nan 8.190 nan 0.000 0.425 92 N N 2.987 121.549 118.700 -0.230 0.000 3.277 92 N HA 0.512 5.253 4.740 0.001 0.000 0.278 92 N C -1.786 173.799 175.510 0.124 0.000 1.544 92 N CA -0.680 52.355 53.050 -0.024 0.000 0.869 92 N CB 2.274 40.857 38.487 0.161 0.000 1.584 92 N HN 0.398 nan 8.380 nan 0.000 0.564 93 K N 0.998 121.550 120.400 0.254 0.000 2.316 93 K HA 0.453 4.773 4.320 0.001 0.000 0.251 93 K C -1.038 175.840 176.600 0.463 0.000 0.934 93 K CA -0.669 55.786 56.287 0.281 0.000 0.802 93 K CB 1.952 34.565 32.500 0.187 0.000 1.171 93 K HN 0.441 nan 8.250 nan 0.000 0.426 94 L N 4.560 126.075 121.223 0.488 0.000 2.313 94 L HA 0.381 4.721 4.340 0.001 0.000 0.273 94 L C -2.605 174.573 176.870 0.513 0.000 1.028 94 L CA -1.898 53.285 54.840 0.573 0.000 0.871 94 L CB 1.120 43.523 42.059 0.573 0.000 1.242 94 L HN 0.264 nan 8.230 nan 0.000 0.434 95 P HA 0.194 nan 4.420 nan 0.000 0.282 95 P C -1.013 176.512 177.300 0.375 0.000 1.262 95 P CA -0.162 63.130 63.100 0.321 0.000 0.773 95 P CB 1.164 32.966 31.700 0.170 0.000 0.879 96 V N 5.234 125.332 119.914 0.307 0.000 2.304 96 V HA 0.185 4.305 4.120 0.001 0.000 0.269 96 V C 0.666 176.673 176.094 -0.145 0.000 1.036 96 V CA -0.555 61.900 62.300 0.259 0.000 0.840 96 V CB 0.256 32.301 31.823 0.370 0.000 1.036 96 V HN 0.446 nan 8.190 nan 0.000 0.466 97 K N 2.994 122.902 120.400 -0.819 0.000 2.319 97 K HA 0.179 4.499 4.320 0.001 0.000 0.265 97 K C 0.953 177.292 176.600 -0.434 0.000 1.000 97 K CA -0.071 55.772 56.287 -0.739 0.000 0.943 97 K CB 0.840 32.694 32.500 -1.077 0.000 0.950 97 K HN 0.532 nan 8.250 nan 0.000 0.485 98 N N 1.515 120.087 118.700 -0.213 0.000 2.223 98 N HA -0.214 4.527 4.740 0.001 0.000 0.185 98 N C 1.335 176.821 175.510 -0.041 0.000 1.016 98 N CA 1.224 54.227 53.050 -0.079 0.000 0.863 98 N CB 0.113 38.572 38.487 -0.047 0.000 0.983 98 N HN 0.620 nan 8.380 nan 0.000 0.429 99 E N -0.081 120.077 120.200 -0.071 0.000 2.358 99 E HA -0.131 4.220 4.350 0.001 0.000 0.195 99 E C -0.316 176.392 176.600 0.180 0.000 1.010 99 E CA 0.263 56.686 56.400 0.038 0.000 0.856 99 E CB -0.070 29.652 29.700 0.037 0.000 0.795 99 E HN 0.277 nan 8.360 nan 0.000 0.504 100 Y N 3.195 123.507 120.300 0.019 0.000 2.620 100 Y HA 0.108 4.659 4.550 0.001 0.000 0.330 100 Y C -1.756 174.170 175.900 0.044 0.000 1.186 100 Y CA -3.505 54.614 58.100 0.031 0.000 1.467 100 Y CB -0.280 38.217 38.460 0.060 0.000 1.262 100 Y HN 0.100 nan 8.280 nan 0.000 0.550 101 P HA 0.008 nan 4.420 nan 0.000 0.269 101 P C -0.559 176.807 177.300 0.109 0.000 1.209 101 P CA -0.186 62.981 63.100 0.111 0.000 0.776 101 P CB 0.745 32.484 31.700 0.065 0.000 0.876 102 S N 2.815 118.566 115.700 0.085 0.000 3.072 102 S HA 0.380 4.851 4.470 0.001 0.000 0.306 102 S C 0.624 175.255 174.600 0.051 0.000 1.207 102 S CA -0.326 57.918 58.200 0.073 0.000 1.008 102 S CB -1.262 61.977 63.200 0.065 0.000 1.390 102 S HN 0.380 nan 8.310 nan 0.000 0.523 103 I N -1.264 119.335 120.570 0.048 0.000 3.334 103 I HA 0.572 4.742 4.170 0.001 0.000 0.316 103 I C -0.818 175.314 176.117 0.024 0.000 1.251 103 I CA -1.583 59.736 61.300 0.031 0.000 0.929 103 I CB 1.682 39.699 38.000 0.027 0.000 1.317 103 I HN 0.101 nan 8.210 nan 0.000 0.479 104 K N 1.682 122.092 120.400 0.016 0.000 2.270 104 K HA 0.625 4.945 4.320 0.001 0.000 0.276 104 K C -1.493 175.114 176.600 0.012 0.000 1.023 104 K CA -0.255 56.038 56.287 0.011 0.000 0.955 104 K CB 1.211 33.716 32.500 0.009 0.000 0.975 104 K HN 0.553 nan 8.250 nan 0.000 0.471 105 V N 3.672 123.591 119.914 0.008 0.000 2.888 105 V HA 0.278 4.398 4.120 0.001 0.000 0.309 105 V C -0.946 175.147 176.094 -0.001 0.000 1.114 105 V CA -1.066 61.236 62.300 0.003 0.000 0.940 105 V CB 2.155 33.979 31.823 0.002 0.000 1.021 105 V HN 0.561 nan 8.190 nan 0.000 0.426 106 V N 4.215 124.129 119.914 -0.000 0.000 2.370 106 V HA 0.414 4.535 4.120 0.001 0.000 0.283 106 V C -0.145 175.941 176.094 -0.013 0.000 1.023 106 V CA -0.541 61.768 62.300 0.014 0.000 0.857 106 V CB 1.800 33.638 31.823 0.025 0.000 0.985 106 V HN 0.619 nan 8.190 nan 0.000 0.443 107 V N 5.052 124.962 119.914 -0.007 0.000 2.432 107 V HA 0.354 4.474 4.120 0.001 0.000 0.275 107 V C 0.187 176.254 176.094 -0.044 0.000 1.043 107 V CA -0.339 61.915 62.300 -0.078 0.000 0.925 107 V CB 1.436 33.222 31.823 -0.062 0.000 0.985 107 V HN 0.939 nan 8.190 nan 0.000 0.466 108 E N 4.731 124.857 120.200 -0.123 0.000 2.158 108 E HA 0.292 4.643 4.350 0.001 0.000 0.271 108 E C -1.671 174.752 176.600 -0.294 0.000 0.911 108 E CA -0.668 55.634 56.400 -0.162 0.000 0.767 108 E CB 1.270 30.915 29.700 -0.092 0.000 1.120 108 E HN 0.678 nan 8.360 nan 0.000 0.405 109 W N 5.055 125.887 121.300 -0.781 0.000 2.739 109 W HA 0.298 4.958 4.660 0.000 0.000 0.331 109 W C -1.113 175.059 176.519 -0.578 0.000 1.049 109 W CA -0.672 56.210 57.345 -0.771 0.000 1.234 109 W CB 1.547 30.229 29.460 -1.297 0.000 1.404 109 W HN 0.701 nan 8.180 nan 0.000 0.477 110 E N 3.935 124.108 120.200 -0.045 0.000 2.393 110 E HA 0.652 5.002 4.350 0.001 0.000 0.273 110 E C -2.353 173.963 176.600 -0.472 0.000 0.918 110 E CA -0.967 55.301 56.400 -0.219 0.000 0.773 110 E CB 2.804 32.398 29.700 -0.175 0.000 1.275 110 E HN 0.257 nan 8.360 nan 0.000 0.451 111 L N 2.013 122.680 121.223 -0.927 0.000 2.381 111 L HA 0.524 4.864 4.340 0.001 0.000 0.274 111 L C -0.929 175.718 176.870 -0.372 0.000 0.988 111 L CA 0.015 54.383 54.840 -0.786 0.000 0.824 111 L CB 2.074 43.271 42.059 -1.437 0.000 1.263 111 L HN 0.859 nan 8.230 nan 0.000 0.410 112 T N 0.015 114.465 114.554 -0.173 0.000 2.950 112 T HA 0.766 5.116 4.350 0.001 0.000 0.288 112 T C -0.429 174.226 174.700 -0.074 0.000 1.035 112 T CA -0.719 61.285 62.100 -0.159 0.000 1.028 112 T CB 1.729 70.516 68.868 -0.135 0.000 1.109 112 T HN 0.612 nan 8.240 nan 0.000 0.514 113 D N -0.121 120.126 120.400 -0.255 0.000 2.567 113 D HA 0.264 4.905 4.640 0.001 0.000 0.275 113 D C 0.529 176.798 176.300 -0.052 0.000 1.195 113 D CA -0.676 53.245 54.000 -0.133 0.000 1.087 113 D CB -0.090 40.444 40.800 -0.443 0.000 1.165 113 D HN 0.377 nan 8.370 nan 0.000 0.609 114 D N -0.735 119.661 120.400 -0.007 0.000 2.228 114 D HA -0.138 4.502 4.640 0.001 0.000 0.203 114 D C 0.921 177.208 176.300 -0.021 0.000 0.988 114 D CA 1.267 55.268 54.000 0.002 0.000 0.864 114 D CB 0.006 40.818 40.800 0.020 0.000 0.928 114 D HN 0.435 nan 8.370 nan 0.000 0.469 115 K N -0.260 120.112 120.400 -0.047 0.000 2.399 115 K HA 0.117 4.438 4.320 0.001 0.000 0.204 115 K C -0.099 176.465 176.600 -0.060 0.000 1.023 115 K CA -0.186 56.076 56.287 -0.042 0.000 1.127 115 K CB 0.520 33.001 32.500 -0.032 0.000 0.856 115 K HN -0.133 nan 8.250 nan 0.000 0.514 116 N N 1.565 120.218 118.700 -0.078 0.000 2.782 116 N HA -0.170 4.571 4.740 0.001 0.000 0.251 116 N C -1.067 174.375 175.510 -0.113 0.000 1.101 116 N CA 0.727 53.724 53.050 -0.089 0.000 0.764 116 N CB -0.564 37.883 38.487 -0.067 0.000 1.122 116 N HN 0.282 nan 8.380 nan 0.000 0.561 117 Q N 0.295 120.010 119.800 -0.141 0.000 2.259 117 Q HA 0.268 4.609 4.340 0.001 0.000 0.249 117 Q C 0.086 175.954 176.000 -0.220 0.000 0.914 117 Q CA -0.179 55.552 55.803 -0.121 0.000 0.904 117 Q CB 1.001 29.699 28.738 -0.066 0.000 1.213 117 Q HN 0.232 nan 8.270 nan 0.000 0.428 118 R N 1.473 121.900 120.500 -0.122 0.000 2.267 118 R HA 0.141 4.481 4.340 0.001 0.000 0.319 118 R C 0.445 176.667 176.300 -0.131 0.000 1.067 118 R CA -0.133 55.878 56.100 -0.148 0.000 0.936 118 R CB 0.343 30.610 30.300 -0.055 0.000 1.006 118 R HN 0.558 nan 8.270 nan 0.000 0.452 119 F N 2.423 122.261 119.950 -0.186 0.000 2.163 119 F HA -0.005 4.523 4.527 0.001 0.000 0.297 119 F C 0.783 176.521 175.800 -0.104 0.000 1.094 119 F CA 1.042 58.939 58.000 -0.171 0.000 1.290 119 F CB 0.104 38.849 39.000 -0.425 0.000 1.017 119 F HN 0.421 nan 8.300 nan 0.000 0.483 120 F N -2.559 117.362 119.950 -0.049 0.000 2.641 120 F HA 0.545 5.073 4.527 0.001 0.000 0.308 120 F C -1.385 174.401 175.800 -0.023 0.000 1.105 120 F CA -2.472 55.508 58.000 -0.032 0.000 0.964 120 F CB 0.935 39.865 39.000 -0.116 0.000 1.294 120 F HN -0.295 nan 8.300 nan 0.000 0.442 121 c N 5.636 124.467 118.600 0.385 0.000 2.599 121 c HA 0.795 5.366 4.570 0.001 0.000 0.354 121 c C -1.591 172.678 174.090 0.299 0.000 1.092 121 c CA -0.326 56.123 56.329 0.200 0.000 1.280 121 c CB -0.065 42.500 42.510 0.092 0.000 1.829 121 c HN 1.086 nan 8.230 nan 0.000 0.454 122 W N 4.552 125.968 121.300 0.193 0.000 3.083 122 W HA 0.700 5.360 4.660 0.001 0.000 0.333 122 W C -1.587 175.027 176.519 0.159 0.000 1.217 122 W CA -0.845 56.587 57.345 0.144 0.000 1.170 122 W CB 0.961 30.366 29.460 -0.090 0.000 1.437 122 W HN 0.557 nan 8.180 nan 0.000 0.557 123 Q N 2.342 122.472 119.800 0.550 0.000 2.372 123 Q HA 0.681 5.021 4.340 0.001 0.000 0.273 123 Q C -0.620 175.651 176.000 0.452 0.000 1.078 123 Q CA -0.955 55.076 55.803 0.379 0.000 0.806 123 Q CB 3.540 32.395 28.738 0.196 0.000 1.332 123 Q HN 0.532 nan 8.270 nan 0.000 0.435 124 I N -1.547 119.250 120.570 0.378 0.000 2.722 124 I HA 0.695 4.866 4.170 0.001 0.000 0.295 124 I C -2.858 173.353 176.117 0.156 0.000 1.161 124 I CA -2.736 58.727 61.300 0.273 0.000 1.032 124 I CB 2.715 40.889 38.000 0.290 0.000 1.244 124 I HN 0.348 nan 8.210 nan 0.000 0.421 125 P HA 0.500 nan 4.420 nan 0.000 0.284 125 P C -0.961 176.358 177.300 0.031 0.000 1.253 125 P CA -0.201 62.931 63.100 0.052 0.000 0.800 125 P CB 1.828 33.551 31.700 0.038 0.000 0.961 126 I N -1.998 118.577 120.570 0.008 0.000 3.074 126 I HA 0.708 4.879 4.170 0.001 0.000 0.310 126 I C -1.033 175.069 176.117 -0.025 0.000 1.153 126 I CA -1.482 59.805 61.300 -0.022 0.000 0.993 126 I CB 2.763 40.737 38.000 -0.043 0.000 1.237 126 I HN 0.050 nan 8.210 nan 0.000 0.443 127 E N 2.579 122.751 120.200 -0.047 0.000 2.185 127 E HA 0.552 4.903 4.350 0.001 0.000 0.261 127 E C -1.612 174.958 176.600 -0.050 0.000 0.879 127 E CA -0.585 55.793 56.400 -0.037 0.000 0.756 127 E CB 1.952 31.627 29.700 -0.041 0.000 1.152 127 E HN 0.550 nan 8.360 nan 0.000 0.416 128 V N 5.338 125.249 119.914 -0.004 0.000 2.439 128 V HA 0.487 4.607 4.120 0.001 0.000 0.282 128 V C 0.053 176.163 176.094 0.028 0.000 1.039 128 V CA -0.190 62.127 62.300 0.028 0.000 0.913 128 V CB 1.099 32.987 31.823 0.110 0.000 0.983 128 V HN 0.789 nan 8.190 nan 0.000 0.460 129 E N 3.798 124.010 120.200 0.020 0.000 2.454 129 E HA 0.816 5.167 4.350 0.001 0.000 0.279 129 E C -0.541 176.136 176.600 0.130 0.000 1.029 129 E CA -0.989 55.442 56.400 0.053 0.000 0.831 129 E CB 1.767 31.477 29.700 0.017 0.000 1.405 129 E HN 0.638 nan 8.360 nan 0.000 0.463 130 A N 0.000 122.911 122.820 0.152 0.000 2.254 130 A HA 0.000 4.321 4.320 0.001 0.000 0.244 130 A CA 0.000 52.145 52.037 0.180 0.000 0.836 130 A CB 0.000 19.070 19.000 0.117 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486