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 1sgl_1_A DATA FIRST_RESID 4 DATA SEQUENCE EFDYFILALQ WAGTScRSGG AccPYNGccK ADSPTQFTIH GLRPEYSGGE DATA SEQUENCE RPSccTGGSF DPDEIMPFFG KLVEYWPTYR cALEQScNNR KEILWGQQYE DATA SEQUENCE KHGTcASPVI KGEWNYFKKT LKLFMKYNVD KALEDAGIVA SNSKMYDLKD DATA SEQUENCE IVVAVESAVG ARPKLRcDEE GLVQKLSLcF DKDFKPRDcV QVGScPRYVS DATA SEQUENCE LPEIPD 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.747 176.600 0.245 0.000 1.382 4 E CA 0.000 56.504 56.400 0.173 0.000 0.976 4 E CB 0.000 29.729 29.700 0.048 0.000 0.812 5 F N 0.340 120.212 119.950 -0.129 0.000 2.668 5 F HA 0.649 5.177 4.527 0.002 0.000 0.309 5 F C -0.666 174.905 175.800 -0.381 0.000 1.117 5 F CA -0.938 56.884 58.000 -0.296 0.000 0.951 5 F CB 1.627 40.273 39.000 -0.590 0.000 1.323 5 F HN 0.223 nan 8.300 nan 0.000 0.451 6 D N -0.076 120.091 120.400 -0.388 0.000 2.431 6 D HA 0.126 4.767 4.640 0.002 0.000 0.227 6 D C -0.565 175.213 176.300 -0.869 0.000 1.030 6 D CA 1.130 54.657 54.000 -0.789 0.000 0.897 6 D CB 0.447 40.600 40.800 -1.078 0.000 1.058 6 D HN 0.474 nan 8.370 nan 0.000 0.500 7 Y N -0.919 119.336 120.300 -0.075 0.000 2.602 7 Y HA 0.491 5.042 4.550 0.002 0.000 0.342 7 Y C -0.399 175.404 175.900 -0.163 0.000 1.029 7 Y CA -1.188 56.863 58.100 -0.082 0.000 1.080 7 Y CB 1.310 39.747 38.460 -0.039 0.000 1.284 7 Y HN -0.341 nan 8.280 nan 0.000 0.485 8 F N 1.366 121.477 119.950 0.268 0.000 2.458 8 F HA 0.642 5.171 4.527 0.002 0.000 0.330 8 F C -0.361 175.553 175.800 0.191 0.000 1.082 8 F CA -0.793 57.303 58.000 0.160 0.000 0.995 8 F CB 1.338 40.451 39.000 0.188 0.000 1.170 8 F HN 0.104 nan 8.300 nan 0.000 0.478 9 I N 3.772 124.535 120.570 0.322 0.000 2.436 9 I HA 0.289 4.460 4.170 0.002 0.000 0.289 9 I C -1.333 174.908 176.117 0.206 0.000 1.010 9 I CA -0.954 60.470 61.300 0.207 0.000 1.098 9 I CB 2.024 40.071 38.000 0.078 0.000 1.266 9 I HN 0.277 nan 8.210 nan 0.000 0.434 10 L N 7.108 128.469 121.223 0.230 0.000 2.277 10 L HA 0.683 5.024 4.340 0.002 0.000 0.284 10 L C -0.022 176.905 176.870 0.095 0.000 1.028 10 L CA -0.168 54.766 54.840 0.156 0.000 0.835 10 L CB 0.957 43.168 42.059 0.254 0.000 1.215 10 L HN 0.664 nan 8.230 nan 0.000 0.425 11 A N 6.694 129.555 122.820 0.069 0.000 2.289 11 A HA 0.706 5.028 4.320 0.002 0.000 0.298 11 A C -0.789 176.856 177.584 0.100 0.000 1.208 11 A CA -0.455 51.633 52.037 0.084 0.000 0.845 11 A CB 0.176 19.252 19.000 0.127 0.000 1.125 11 A HN 0.748 nan 8.150 nan 0.000 0.517 12 L N 2.151 123.442 121.223 0.113 0.000 2.342 12 L HA 0.497 4.838 4.340 0.002 0.000 0.271 12 L C -0.023 177.049 176.870 0.337 0.000 1.008 12 L CA -0.522 54.442 54.840 0.207 0.000 0.818 12 L CB 1.955 44.120 42.059 0.178 0.000 1.296 12 L HN 0.747 nan 8.230 nan 0.000 0.427 13 Q N 1.639 121.693 119.800 0.424 0.000 2.342 13 Q HA 0.260 4.602 4.340 0.002 0.000 0.267 13 Q C -1.352 174.879 176.000 0.385 0.000 1.038 13 Q CA -0.567 55.462 55.803 0.376 0.000 0.832 13 Q CB 3.027 31.913 28.738 0.248 0.000 1.323 13 Q HN 0.580 nan 8.270 nan 0.000 0.448 14 W N 2.622 123.924 121.300 0.003 0.000 2.437 14 W HA 0.274 4.935 4.660 0.002 0.000 0.312 14 W C 0.339 176.675 176.519 -0.304 0.000 1.242 14 W CA -0.180 56.940 57.345 -0.376 0.000 1.340 14 W CB 0.831 30.013 29.460 -0.463 0.000 1.327 14 W HN 0.929 nan 8.180 nan 0.000 0.476 15 A N 5.003 127.305 122.820 -0.863 0.000 1.917 15 A HA -0.187 4.134 4.320 0.002 0.000 0.219 15 A C 2.080 179.252 177.584 -0.687 0.000 1.182 15 A CA 2.249 53.844 52.037 -0.736 0.000 0.633 15 A CB -1.189 17.543 19.000 -0.447 0.000 0.819 15 A HN 0.820 nan 8.150 nan 0.000 0.448 16 G N -1.455 106.775 108.800 -0.950 0.000 2.442 16 G HA2 -0.166 3.795 3.960 0.002 0.000 0.219 16 G HA3 -0.166 3.795 3.960 0.002 0.000 0.219 16 G C 1.535 176.381 174.900 -0.090 0.000 1.141 16 G CA 1.683 46.572 45.100 -0.352 0.000 0.763 16 G HN 0.463 nan 8.290 nan 0.000 0.554 17 T N 0.690 115.254 114.554 0.017 0.000 2.978 17 T HA 0.006 4.358 4.350 0.002 0.000 0.262 17 T C 2.736 177.388 174.700 -0.079 0.000 1.063 17 T CA 1.180 63.312 62.100 0.053 0.000 1.140 17 T CB -0.081 68.883 68.868 0.159 0.000 0.886 17 T HN 0.236 nan 8.240 nan 0.000 0.470 18 S N 0.397 115.946 115.700 -0.251 0.000 2.481 18 S HA -0.039 4.432 4.470 0.002 0.000 0.231 18 S C 1.813 176.290 174.600 -0.205 0.000 0.996 18 S CA 0.457 58.459 58.200 -0.331 0.000 0.942 18 S CB -0.254 62.408 63.200 -0.896 0.000 0.768 18 S HN 0.565 nan 8.310 nan 0.000 0.520 19 c N 1.250 119.742 118.600 -0.179 0.000 3.038 19 c HA 0.215 4.787 4.570 0.002 0.000 0.279 19 c C 2.220 176.296 174.090 -0.023 0.000 1.276 19 c CA -0.729 55.566 56.329 -0.056 0.000 1.697 19 c CB -0.985 41.498 42.510 -0.046 0.000 2.032 19 c HN 0.666 nan 8.230 nan 0.000 0.636 20 R N 0.739 121.225 120.500 -0.023 0.000 2.280 20 R HA 0.012 4.354 4.340 0.002 0.000 0.207 20 R C 1.189 177.495 176.300 0.010 0.000 1.043 20 R CA 1.308 57.410 56.100 0.002 0.000 1.006 20 R CB -0.296 30.014 30.300 0.016 0.000 0.885 20 R HN 0.263 nan 8.270 nan 0.000 0.467 21 S N 0.542 116.249 115.700 0.011 0.000 2.577 21 S HA 0.307 4.779 4.470 0.002 0.000 0.239 21 S C 0.835 175.447 174.600 0.021 0.000 1.236 21 S CA 0.037 58.247 58.200 0.018 0.000 1.233 21 S CB -0.339 62.873 63.200 0.021 0.000 0.908 21 S HN 0.716 nan 8.310 nan 0.000 0.493 22 G N 1.711 110.522 108.800 0.019 0.000 2.698 22 G HA2 -0.015 3.946 3.960 0.002 0.000 0.346 22 G HA3 -0.015 3.946 3.960 0.002 0.000 0.346 22 G C 0.684 175.601 174.900 0.028 0.000 1.287 22 G CA -0.035 45.077 45.100 0.021 0.000 0.990 22 G HN 1.912 nan 8.290 nan 0.000 0.545 23 G N -2.500 106.316 108.800 0.025 0.000 2.541 23 G HA2 0.522 4.483 3.960 0.002 0.000 0.686 23 G HA3 0.522 4.483 3.960 0.002 0.000 0.686 23 G C -0.242 174.672 174.900 0.023 0.000 1.286 23 G CA 0.767 45.884 45.100 0.029 0.000 0.894 23 G HN 2.542 nan 8.290 nan 0.000 0.575 24 A N -0.826 122.008 122.820 0.022 0.000 2.312 24 A HA 0.667 4.989 4.320 0.002 0.000 0.326 24 A C 0.598 178.190 177.584 0.013 0.000 1.172 24 A CA 0.187 52.233 52.037 0.015 0.000 0.821 24 A CB 0.893 19.900 19.000 0.011 0.000 1.166 24 A HN 1.856 nan 8.150 nan 0.000 0.493 25 c N 2.102 120.705 118.600 0.006 0.000 2.629 25 c HA 0.476 5.048 4.570 0.002 0.000 0.410 25 c C 0.883 174.967 174.090 -0.011 0.000 1.339 25 c CA -0.329 55.999 56.329 -0.002 0.000 1.810 25 c CB -2.135 40.370 42.510 -0.009 0.000 2.549 25 c HN 0.906 nan 8.230 nan 0.000 0.589 26 c N 3.288 121.879 118.600 -0.015 0.000 3.154 26 c HA 0.775 5.346 4.570 0.002 0.000 0.312 26 c C -3.004 171.051 174.090 -0.058 0.000 1.349 26 c CA -2.247 54.067 56.329 -0.025 0.000 1.518 26 c CB 0.387 42.896 42.510 -0.003 0.000 1.934 26 c HN 0.587 nan 8.230 nan 0.000 0.462 27 P HA 0.222 nan 4.420 nan 0.000 0.266 27 P C -0.635 176.562 177.300 -0.172 0.000 1.195 27 P CA 0.849 63.794 63.100 -0.259 0.000 0.768 27 P CB -0.221 31.285 31.700 -0.324 0.000 0.838 28 Y N -1.758 118.496 120.300 -0.077 0.000 4.916 28 Y HA -0.307 4.244 4.550 0.002 0.000 0.247 28 Y C 0.789 176.602 175.900 -0.144 0.000 0.962 28 Y CA 0.421 58.446 58.100 -0.124 0.000 1.933 28 Y CB -2.231 36.087 38.460 -0.235 0.000 1.451 28 Y HN 0.386 nan 8.280 nan 0.000 0.539 29 N N 1.294 119.983 118.700 -0.017 0.000 2.497 29 N HA 0.358 5.099 4.740 0.002 0.000 0.268 29 N C 1.136 176.598 175.510 -0.080 0.000 1.171 29 N CA 0.826 53.845 53.050 -0.052 0.000 0.948 29 N CB 1.030 39.510 38.487 -0.011 0.000 1.069 29 N HN 0.327 nan 8.380 nan 0.000 0.460 30 G N 1.581 110.266 108.800 -0.192 0.000 2.920 30 G HA2 -0.101 3.860 3.960 0.002 0.000 0.208 30 G HA3 -0.101 3.860 3.960 0.002 0.000 0.208 30 G C 0.776 175.736 174.900 0.099 0.000 1.159 30 G CA 0.126 45.150 45.100 -0.126 0.000 0.784 30 G HN 0.702 nan 8.290 nan 0.000 0.535 31 c N 0.174 118.850 118.600 0.126 0.000 2.697 31 c HA 0.336 4.907 4.570 0.002 0.000 0.267 31 c C 0.780 174.894 174.090 0.040 0.000 1.278 31 c CA -1.141 55.253 56.329 0.109 0.000 1.708 31 c CB -1.567 41.015 42.510 0.120 0.000 1.860 31 c HN 0.402 nan 8.230 nan 0.000 0.589 32 c N 1.329 119.939 118.600 0.017 0.000 2.396 32 c HA 0.690 5.261 4.570 0.002 0.000 0.321 32 c C 0.032 174.111 174.090 -0.018 0.000 1.233 32 c CA -0.652 55.675 56.329 -0.004 0.000 1.440 32 c CB 0.486 42.990 42.510 -0.010 0.000 2.110 32 c HN 0.476 nan 8.230 nan 0.000 0.473 33 K N 1.763 122.151 120.400 -0.019 0.000 2.643 33 K HA 0.465 4.786 4.320 0.002 0.000 0.203 33 K C 0.299 176.886 176.600 -0.022 0.000 1.626 33 K CA 0.850 57.120 56.287 -0.028 0.000 0.702 33 K CB -0.529 31.949 32.500 -0.036 0.000 1.341 33 K HN 1.425 nan 8.250 nan 0.000 0.411 34 A N 0.279 123.088 122.820 -0.017 0.000 5.251 34 A HA -0.287 4.034 4.320 0.002 0.000 0.334 34 A C -0.513 177.065 177.584 -0.009 0.000 1.764 34 A CA 1.754 53.783 52.037 -0.012 0.000 0.708 34 A CB -1.159 17.833 19.000 -0.013 0.000 1.420 34 A HN 0.483 nan 8.150 nan 0.000 0.394 35 D N -0.392 120.004 120.400 -0.008 0.000 2.620 35 D HA 0.670 5.311 4.640 0.002 0.000 0.252 35 D C -0.757 175.541 176.300 -0.004 0.000 1.207 35 D CA 0.950 54.947 54.000 -0.004 0.000 0.884 35 D CB 1.516 42.317 40.800 0.001 0.000 1.262 35 D HN 0.807 nan 8.370 nan 0.000 0.552 36 S N 1.853 117.550 115.700 -0.006 0.000 2.556 36 S HA 0.712 5.184 4.470 0.002 0.000 0.271 36 S C -2.710 171.887 174.600 -0.004 0.000 1.135 36 S CA -1.105 57.093 58.200 -0.003 0.000 0.858 36 S CB 1.313 64.505 63.200 -0.013 0.000 1.114 36 S HN 0.201 nan 8.310 nan 0.000 0.468 37 P HA 0.257 nan 4.420 nan 0.000 0.272 37 P C -0.650 176.625 177.300 -0.041 0.000 1.223 37 P CA -0.184 62.921 63.100 0.009 0.000 0.784 37 P CB 0.157 31.882 31.700 0.043 0.000 0.923 38 T N 2.826 117.325 114.554 -0.091 0.000 2.870 38 T HA 0.230 4.581 4.350 0.002 0.000 0.300 38 T C 0.199 174.643 174.700 -0.425 0.000 0.989 38 T CA 0.012 61.926 62.100 -0.310 0.000 1.139 38 T CB 0.368 69.023 68.868 -0.355 0.000 0.920 38 T HN 0.415 nan 8.240 nan 0.000 0.537 39 Q N 0.818 120.275 119.800 -0.572 0.000 2.693 39 Q HA 0.430 4.772 4.340 0.002 0.000 0.306 39 Q C -1.200 174.607 176.000 -0.323 0.000 0.969 39 Q CA -0.924 54.687 55.803 -0.320 0.000 0.757 39 Q CB 1.681 30.473 28.738 0.090 0.000 1.494 39 Q HN 0.536 nan 8.270 nan 0.000 0.459 40 F N 1.560 121.655 119.950 0.243 0.000 2.427 40 F HA 0.292 4.820 4.527 0.002 0.000 0.352 40 F C 0.797 176.796 175.800 0.332 0.000 1.100 40 F CA 0.274 58.478 58.000 0.340 0.000 1.191 40 F CB 1.193 40.436 39.000 0.405 0.000 1.128 40 F HN 0.408 nan 8.300 nan 0.000 0.533 41 T N 1.327 116.138 114.554 0.429 0.000 2.926 41 T HA 0.649 5.000 4.350 0.002 0.000 0.289 41 T C -0.344 174.403 174.700 0.079 0.000 1.054 41 T CA -0.963 61.270 62.100 0.222 0.000 1.015 41 T CB 1.390 70.397 68.868 0.231 0.000 1.167 41 T HN 0.332 nan 8.240 nan 0.000 0.526 42 I N 1.899 122.290 120.570 -0.299 0.000 2.496 42 I HA 0.192 4.363 4.170 0.002 0.000 0.285 42 I C 1.324 177.166 176.117 -0.459 0.000 1.080 42 I CA -0.248 60.729 61.300 -0.539 0.000 1.404 42 I CB 0.746 38.058 38.000 -1.147 0.000 1.403 42 I HN 0.879 nan 8.210 nan 0.000 0.539 43 H N 4.661 123.553 119.070 -0.297 0.000 2.460 43 H HA 0.407 4.964 4.556 0.002 0.000 0.297 43 H C 0.455 175.776 175.328 -0.012 0.000 1.023 43 H CA 0.778 56.809 56.048 -0.029 0.000 1.321 43 H CB 0.797 30.621 29.762 0.104 0.000 1.455 43 H HN 0.670 nan 8.280 nan 0.000 0.539 44 G N -0.249 108.445 108.800 -0.176 0.000 2.325 44 G HA2 0.331 4.292 3.960 0.002 0.000 0.297 44 G HA3 0.331 4.292 3.960 0.002 0.000 0.297 44 G C -2.278 172.619 174.900 -0.005 0.000 1.448 44 G CA -0.488 44.592 45.100 -0.034 0.000 0.838 44 G HN 0.322 nan 8.290 nan 0.000 0.579 45 L N 0.614 121.892 121.223 0.091 0.000 2.329 45 L HA 1.018 5.360 4.340 0.002 0.000 0.279 45 L C 0.203 177.216 176.870 0.239 0.000 1.014 45 L CA -0.622 54.272 54.840 0.089 0.000 0.814 45 L CB 1.477 43.486 42.059 -0.082 0.000 1.257 45 L HN 0.944 nan 8.230 nan 0.000 0.424 46 R N 3.003 123.608 120.500 0.176 0.000 2.710 46 R HA 0.687 5.029 4.340 0.002 0.000 0.270 46 R C -3.058 173.287 176.300 0.075 0.000 1.021 46 R CA -1.910 54.245 56.100 0.093 0.000 0.889 46 R CB 1.094 31.212 30.300 -0.305 0.000 1.243 46 R HN 0.287 nan 8.270 nan 0.000 0.464 47 P HA 0.050 nan 4.420 nan 0.000 0.275 47 P C -1.194 175.670 177.300 -0.726 0.000 1.227 47 P CA -0.252 62.294 63.100 -0.924 0.000 0.781 47 P CB 0.824 31.499 31.700 -1.708 0.000 0.906 48 E N 3.090 122.958 120.200 -0.552 0.000 2.052 48 E HA 0.149 4.500 4.350 0.002 0.000 0.283 48 E C -1.114 175.311 176.600 -0.292 0.000 1.071 48 E CA -0.384 55.862 56.400 -0.256 0.000 0.851 48 E CB 0.023 29.704 29.700 -0.032 0.000 1.066 48 E HN 0.381 nan 8.360 nan 0.000 0.396 49 Y N 2.168 122.467 120.300 -0.003 0.000 2.330 49 Y HA 0.260 4.812 4.550 0.002 0.000 0.336 49 Y C 0.444 176.364 175.900 0.033 0.000 1.036 49 Y CA -0.639 57.478 58.100 0.028 0.000 1.125 49 Y CB 2.111 40.578 38.460 0.012 0.000 1.194 49 Y HN 0.411 nan 8.280 nan 0.000 0.469 50 S N 1.576 117.392 115.700 0.193 0.000 2.901 50 S HA 0.269 4.740 4.470 0.002 0.000 0.248 50 S C 0.313 174.969 174.600 0.094 0.000 1.021 50 S CA -0.405 57.865 58.200 0.116 0.000 1.090 50 S CB 0.537 63.787 63.200 0.085 0.000 1.039 50 S HN 0.914 nan 8.310 nan 0.000 0.514 51 G N 0.271 109.132 108.800 0.103 0.000 4.566 51 G HA2 0.526 4.487 3.960 0.002 0.000 0.307 51 G HA3 0.526 4.487 3.960 0.002 0.000 0.307 51 G C 0.895 175.821 174.900 0.043 0.000 1.383 51 G CA 0.059 45.199 45.100 0.067 0.000 0.910 51 G HN 0.609 nan 8.290 nan 0.000 0.538 52 G N 0.987 109.808 108.800 0.036 0.000 3.718 52 G HA2 -0.350 3.611 3.960 0.002 0.000 0.224 52 G HA3 -0.350 3.611 3.960 0.002 0.000 0.224 52 G C 0.559 175.464 174.900 0.008 0.000 1.328 52 G CA 0.867 45.979 45.100 0.020 0.000 0.974 52 G HN 0.885 nan 8.290 nan 0.000 0.579 53 E N 1.058 121.254 120.200 -0.006 0.000 2.249 53 E HA 0.643 4.994 4.350 0.002 0.000 0.280 53 E C -0.048 176.500 176.600 -0.088 0.000 1.016 53 E CA -0.750 55.622 56.400 -0.048 0.000 0.830 53 E CB 0.447 30.107 29.700 -0.067 0.000 1.081 53 E HN 0.428 nan 8.360 nan 0.000 0.395 54 R N 4.894 125.319 120.500 -0.125 0.000 2.721 54 R HA 0.277 4.618 4.340 0.002 0.000 0.272 54 R C -2.447 173.706 176.300 -0.246 0.000 1.721 54 R CA -1.595 54.397 56.100 -0.180 0.000 1.325 54 R CB 1.226 31.540 30.300 0.023 0.000 1.271 54 R HN 0.483 nan 8.270 nan 0.000 0.556 55 P HA -0.032 nan 4.420 nan 0.000 0.267 55 P C -0.623 176.593 177.300 -0.140 0.000 1.195 55 P CA 0.164 63.068 63.100 -0.326 0.000 0.773 55 P CB 0.718 32.147 31.700 -0.453 0.000 0.837 56 S N -0.145 115.502 115.700 -0.088 0.000 2.537 56 S HA 0.431 4.902 4.470 0.002 0.000 0.271 56 S C -1.132 173.410 174.600 -0.098 0.000 1.148 56 S CA -0.732 57.424 58.200 -0.072 0.000 0.868 56 S CB 0.331 63.489 63.200 -0.070 0.000 1.115 56 S HN 0.662 nan 8.310 nan 0.000 0.461 57 c N 1.364 119.884 118.600 -0.133 0.000 2.738 57 c HA -0.136 4.435 4.570 0.002 0.000 0.270 57 c C 1.457 175.496 174.090 -0.084 0.000 1.049 57 c CA -0.114 56.144 56.329 -0.118 0.000 2.684 57 c CB -3.090 39.367 42.510 -0.089 0.000 1.606 57 c HN 1.020 nan 8.230 nan 0.000 0.416 58 c N 0.461 119.009 118.600 -0.086 0.000 2.799 58 c HA 0.177 4.749 4.570 0.002 0.000 0.267 58 c C 2.171 176.243 174.090 -0.030 0.000 1.257 58 c CA 1.204 57.505 56.329 -0.048 0.000 1.702 58 c CB -0.431 42.065 42.510 -0.023 0.000 1.934 58 c HN 0.966 nan 8.230 nan 0.000 0.594 59 T N -1.489 113.040 114.554 -0.041 0.000 3.009 59 T HA 0.271 4.622 4.350 0.002 0.000 0.267 59 T C 1.343 176.045 174.700 0.003 0.000 0.942 59 T CA 1.240 63.335 62.100 -0.009 0.000 0.883 59 T CB -0.113 68.757 68.868 0.004 0.000 1.192 59 T HN 0.532 nan 8.240 nan 0.000 0.524 60 G N 1.310 110.105 108.800 -0.009 0.000 2.258 60 G HA2 -0.144 3.817 3.960 0.002 0.000 0.274 60 G HA3 -0.144 3.817 3.960 0.002 0.000 0.274 60 G C 0.347 175.269 174.900 0.036 0.000 1.021 60 G CA 0.154 45.259 45.100 0.008 0.000 0.798 60 G HN 0.932 nan 8.290 nan 0.000 0.507 61 G N -0.176 108.656 108.800 0.054 0.000 2.325 61 G HA2 0.547 4.508 3.960 0.002 0.000 0.298 61 G HA3 0.547 4.508 3.960 0.002 0.000 0.298 61 G C 0.310 175.304 174.900 0.157 0.000 1.134 61 G CA 0.408 45.570 45.100 0.104 0.000 0.876 61 G HN 0.658 nan 8.290 nan 0.000 0.452 62 S N 1.699 117.480 115.700 0.135 0.000 2.515 62 S HA 0.057 4.528 4.470 0.002 0.000 0.285 62 S C 0.045 174.777 174.600 0.220 0.000 1.265 62 S CA -0.313 57.980 58.200 0.156 0.000 1.079 62 S CB 0.322 63.576 63.200 0.091 0.000 0.877 62 S HN 0.483 nan 8.310 nan 0.000 0.493 63 F N 3.880 123.919 119.950 0.148 0.000 2.578 63 F HA 0.111 4.640 4.527 0.002 0.000 0.381 63 F C 0.376 176.229 175.800 0.089 0.000 1.069 63 F CA -0.672 57.428 58.000 0.166 0.000 1.231 63 F CB 0.250 39.367 39.000 0.195 0.000 1.086 63 F HN 0.408 nan 8.300 nan 0.000 0.564 64 D N 8.925 128.922 120.400 -0.671 0.000 2.454 64 D HA 0.317 4.958 4.640 0.002 0.000 0.225 64 D C -2.023 173.743 176.300 -0.890 0.000 1.081 64 D CA -2.489 51.156 54.000 -0.591 0.000 0.864 64 D CB 1.744 42.383 40.800 -0.268 0.000 1.040 64 D HN 0.248 nan 8.370 nan 0.000 0.517 65 P HA -0.105 nan 4.420 nan 0.000 0.218 65 P C 0.644 177.793 177.300 -0.252 0.000 1.146 65 P CA 0.747 63.558 63.100 -0.480 0.000 0.813 65 P CB 0.417 32.010 31.700 -0.178 0.000 0.778 66 D N -0.139 120.127 120.400 -0.223 0.000 2.182 66 D HA -0.162 4.479 4.640 0.002 0.000 0.201 66 D C 1.427 177.663 176.300 -0.107 0.000 0.986 66 D CA 1.062 54.975 54.000 -0.145 0.000 0.847 66 D CB -0.539 40.187 40.800 -0.125 0.000 0.942 66 D HN 0.370 nan 8.370 nan 0.000 0.467 67 E N -0.245 119.897 120.200 -0.097 0.000 2.516 67 E HA 0.030 4.381 4.350 0.002 0.000 0.199 67 E C 1.708 178.395 176.600 0.145 0.000 1.069 67 E CA -0.088 56.331 56.400 0.033 0.000 0.876 67 E CB 0.194 29.933 29.700 0.065 0.000 0.843 67 E HN 0.359 nan 8.360 nan 0.000 0.530 68 I N 0.429 121.011 120.570 0.020 0.000 3.035 68 I HA -0.134 4.037 4.170 0.002 0.000 0.271 68 I C 2.269 178.347 176.117 -0.065 0.000 1.190 68 I CA 0.040 61.332 61.300 -0.013 0.000 1.472 68 I CB -0.017 37.906 38.000 -0.129 0.000 1.116 68 I HN 0.222 nan 8.210 nan 0.000 0.443 69 M N 2.670 122.221 119.600 -0.080 0.000 3.036 69 M HA -0.276 4.206 4.480 0.002 0.000 0.265 69 M C -0.933 175.289 176.300 -0.132 0.000 1.007 69 M CA 2.682 57.923 55.300 -0.098 0.000 1.031 69 M CB -1.518 31.021 32.600 -0.102 0.000 1.317 69 M HN -0.024 nan 8.290 nan 0.000 0.511 70 P HA -0.074 nan 4.420 nan 0.000 0.251 70 P C 0.177 177.225 177.300 -0.419 0.000 1.251 70 P CA 1.302 64.174 63.100 -0.379 0.000 0.763 70 P CB -0.538 30.901 31.700 -0.436 0.000 1.067 71 F N -4.090 115.857 119.950 -0.004 0.000 2.871 71 F HA 0.193 4.721 4.527 0.002 0.000 0.344 71 F C 1.891 177.609 175.800 -0.137 0.000 1.078 71 F CA -0.773 57.167 58.000 -0.099 0.000 1.149 71 F CB -0.323 38.550 39.000 -0.212 0.000 1.087 71 F HN -0.251 nan 8.300 nan 0.000 0.557 72 F N 2.237 122.135 119.950 -0.086 0.000 2.063 72 F HA -0.225 4.303 4.527 0.002 0.000 0.298 72 F C 2.263 178.018 175.800 -0.075 0.000 1.105 72 F CA 2.156 60.076 58.000 -0.132 0.000 1.215 72 F CB -0.828 38.144 39.000 -0.047 0.000 0.972 72 F HN -0.010 nan 8.300 nan 0.000 0.483 73 G N -0.330 108.409 108.800 -0.102 0.000 2.440 73 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 73 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 73 G C 1.745 176.527 174.900 -0.197 0.000 1.154 73 G CA 0.968 45.953 45.100 -0.192 0.000 0.767 73 G HN 0.398 nan 8.290 nan 0.000 0.552 74 K N -0.093 120.263 120.400 -0.074 0.000 2.097 74 K HA 0.138 4.459 4.320 0.002 0.000 0.205 74 K C 2.474 179.038 176.600 -0.060 0.000 1.050 74 K CA 0.533 56.830 56.287 0.016 0.000 0.938 74 K CB -0.237 32.354 32.500 0.151 0.000 0.718 74 K HN 0.257 nan 8.250 nan 0.000 0.442 75 L N 0.597 121.672 121.223 -0.247 0.000 2.056 75 L HA -0.162 4.179 4.340 0.002 0.000 0.207 75 L C 2.320 179.109 176.870 -0.136 0.000 1.078 75 L CA 0.837 55.435 54.840 -0.404 0.000 0.749 75 L CB -0.444 40.843 42.059 -1.287 0.000 0.901 75 L HN -0.016 nan 8.230 nan 0.000 0.433 76 V N -0.258 119.527 119.914 -0.215 0.000 2.407 76 V HA -0.269 3.853 4.120 0.002 0.000 0.248 76 V C 2.433 178.471 176.094 -0.092 0.000 1.055 76 V CA 1.803 64.071 62.300 -0.053 0.000 1.049 76 V CB -0.334 31.309 31.823 -0.301 0.000 0.662 76 V HN 0.475 nan 8.190 nan 0.000 0.455 77 E N -1.076 118.983 120.200 -0.234 0.000 2.086 77 E HA -0.110 4.242 4.350 0.002 0.000 0.190 77 E C 1.873 178.245 176.600 -0.380 0.000 0.975 77 E CA 0.975 57.145 56.400 -0.383 0.000 0.813 77 E CB 0.047 29.352 29.700 -0.659 0.000 0.768 77 E HN 0.773 nan 8.360 nan 0.000 0.457 78 Y N -2.399 117.883 120.300 -0.030 0.000 2.458 78 Y HA 0.052 4.603 4.550 0.002 0.000 0.254 78 Y C 0.992 176.828 175.900 -0.106 0.000 1.120 78 Y CA -0.482 57.540 58.100 -0.131 0.000 1.282 78 Y CB 0.717 39.005 38.460 -0.287 0.000 1.109 78 Y HN 0.153 nan 8.280 nan 0.000 0.526 79 W N 3.855 125.140 121.300 -0.026 0.000 1.340 79 W HA 0.335 4.996 4.660 0.002 0.000 0.301 79 W C -2.971 173.681 176.519 0.221 0.000 0.834 79 W CA -2.836 54.548 57.345 0.065 0.000 2.473 79 W CB 0.409 29.875 29.460 0.010 0.000 1.837 79 W HN -0.107 nan 8.180 nan 0.000 0.528 80 P HA 0.122 nan 4.420 nan 0.000 0.275 80 P C 0.001 177.212 177.300 -0.148 0.000 1.266 80 P CA 0.342 63.466 63.100 0.040 0.000 0.793 80 P CB 1.779 33.389 31.700 -0.150 0.000 1.074 81 T N -0.699 113.702 114.554 -0.255 0.000 2.952 81 T HA 0.421 4.772 4.350 0.002 0.000 0.286 81 T C -0.396 174.053 174.700 -0.419 0.000 1.024 81 T CA -0.227 61.725 62.100 -0.246 0.000 1.029 81 T CB 0.199 68.971 68.868 -0.161 0.000 1.094 81 T HN 0.219 nan 8.240 nan 0.000 0.515 82 Y N 1.321 121.675 120.300 0.090 0.000 2.660 82 Y HA 0.457 5.008 4.550 0.002 0.000 0.254 82 Y C 0.966 176.897 175.900 0.053 0.000 1.176 82 Y CA -0.594 57.546 58.100 0.067 0.000 1.195 82 Y CB 0.447 38.952 38.460 0.074 0.000 1.190 82 Y HN 0.290 nan 8.280 nan 0.000 0.535 83 R N -1.810 118.764 120.500 0.124 0.000 2.854 83 R HA 0.473 4.814 4.340 0.002 0.000 0.271 83 R C -0.384 175.944 176.300 0.047 0.000 0.994 83 R CA -0.611 55.542 56.100 0.088 0.000 0.945 83 R CB 1.218 31.566 30.300 0.080 0.000 1.194 83 R HN 0.035 nan 8.270 nan 0.000 0.476 84 c N 0.891 119.515 118.600 0.041 0.000 2.906 84 c HA 0.395 4.967 4.570 0.002 0.000 0.274 84 c C 0.679 174.782 174.090 0.021 0.000 1.257 84 c CA -0.110 56.236 56.329 0.028 0.000 1.695 84 c CB -0.579 41.946 42.510 0.026 0.000 1.958 84 c HN 0.745 nan 8.230 nan 0.000 0.619 85 A N 0.224 123.056 122.820 0.019 0.000 2.299 85 A HA 0.775 5.096 4.320 0.002 0.000 0.332 85 A C -0.406 177.175 177.584 -0.005 0.000 1.131 85 A CA -0.381 51.662 52.037 0.011 0.000 0.844 85 A CB 0.530 19.540 19.000 0.017 0.000 1.251 85 A HN 0.352 nan 8.150 nan 0.000 0.486 86 L N 0.953 122.168 121.223 -0.013 0.000 2.464 86 L HA 0.225 4.567 4.340 0.002 0.000 0.264 86 L C 0.418 177.273 176.870 -0.024 0.000 1.199 86 L CA -0.269 54.550 54.840 -0.036 0.000 0.818 86 L CB 0.428 42.469 42.059 -0.031 0.000 1.102 86 L HN 0.660 nan 8.230 nan 0.000 0.473 87 E N 1.439 121.614 120.200 -0.041 0.000 2.249 87 E HA 0.118 4.469 4.350 0.002 0.000 0.280 87 E C -0.712 175.881 176.600 -0.011 0.000 1.016 87 E CA -0.742 55.649 56.400 -0.015 0.000 0.830 87 E CB 1.472 31.160 29.700 -0.019 0.000 1.081 87 E HN 0.293 nan 8.360 nan 0.000 0.395 88 Q N 1.941 121.744 119.800 0.006 0.000 2.262 88 Q HA 0.058 4.399 4.340 0.002 0.000 0.272 88 Q C -0.464 175.532 176.000 -0.006 0.000 1.076 88 Q CA 0.430 56.235 55.803 0.004 0.000 0.905 88 Q CB 0.670 29.416 28.738 0.013 0.000 1.182 88 Q HN 0.460 nan 8.270 nan 0.000 0.390 89 S N 2.464 118.155 115.700 -0.015 0.000 2.788 89 S HA 0.557 5.028 4.470 0.002 0.000 0.291 89 S C -0.623 173.960 174.600 -0.028 0.000 1.061 89 S CA -0.728 57.454 58.200 -0.030 0.000 0.923 89 S CB 0.473 63.654 63.200 -0.031 0.000 1.339 89 S HN 0.802 nan 8.310 nan 0.000 0.591 90 c N 2.421 121.000 118.600 -0.035 0.000 2.637 90 c HA 0.387 4.958 4.570 0.002 0.000 0.418 90 c C 0.678 174.762 174.090 -0.010 0.000 1.319 90 c CA 0.034 56.345 56.329 -0.031 0.000 1.949 90 c CB -1.426 41.059 42.510 -0.041 0.000 2.639 90 c HN 1.015 nan 8.230 nan 0.000 0.594 91 N N 2.431 121.126 118.700 -0.009 0.000 2.758 91 N HA -0.183 4.558 4.740 0.002 0.000 0.248 91 N C -0.023 175.488 175.510 0.003 0.000 1.076 91 N CA 0.339 53.389 53.050 -0.001 0.000 0.696 91 N CB -1.080 37.410 38.487 0.006 0.000 0.979 91 N HN 0.875 nan 8.380 nan 0.000 0.550 92 N N -1.177 117.523 118.700 0.000 0.000 2.678 92 N HA -0.203 4.539 4.740 0.002 0.000 0.250 92 N C -0.486 175.027 175.510 0.006 0.000 1.136 92 N CA 1.340 54.392 53.050 0.003 0.000 0.757 92 N CB -0.550 37.939 38.487 0.005 0.000 1.135 92 N HN 0.582 nan 8.380 nan 0.000 0.565 93 R N 1.138 121.643 120.500 0.008 0.000 2.340 93 R HA 0.202 4.544 4.340 0.002 0.000 0.300 93 R C 0.480 176.785 176.300 0.008 0.000 1.069 93 R CA -0.389 55.719 56.100 0.014 0.000 0.984 93 R CB 0.885 31.201 30.300 0.026 0.000 1.003 93 R HN -0.115 nan 8.270 nan 0.000 0.459 94 K N 3.053 123.458 120.400 0.008 0.000 2.270 94 K HA 0.222 4.543 4.320 0.002 0.000 0.276 94 K C 0.092 176.689 176.600 -0.005 0.000 1.023 94 K CA 0.035 56.321 56.287 -0.001 0.000 0.955 94 K CB 0.970 33.470 32.500 0.000 0.000 0.975 94 K HN 0.563 nan 8.250 nan 0.000 0.471 95 E N 1.335 121.516 120.200 -0.033 0.000 2.430 95 E HA 0.298 4.650 4.350 0.002 0.000 0.279 95 E C -0.155 176.362 176.600 -0.138 0.000 1.003 95 E CA -0.779 55.585 56.400 -0.061 0.000 0.801 95 E CB 1.884 31.546 29.700 -0.064 0.000 1.313 95 E HN 0.507 nan 8.360 nan 0.000 0.459 96 I N -0.478 119.956 120.570 -0.227 0.000 2.662 96 I HA 0.120 4.291 4.170 0.002 0.000 0.291 96 I C 1.731 177.591 176.117 -0.428 0.000 1.046 96 I CA -0.704 60.351 61.300 -0.408 0.000 1.361 96 I CB 0.482 38.081 38.000 -0.668 0.000 1.429 96 I HN 0.500 nan 8.210 nan 0.000 0.558 97 L N 4.407 125.353 121.223 -0.461 0.000 2.011 97 L HA -0.232 4.110 4.340 0.002 0.000 0.225 97 L C 2.122 178.861 176.870 -0.218 0.000 1.084 97 L CA 2.364 57.030 54.840 -0.290 0.000 0.791 97 L CB -0.744 41.170 42.059 -0.241 0.000 0.898 97 L HN 0.804 nan 8.230 nan 0.000 0.440 98 W N -0.144 120.895 121.300 -0.435 0.000 2.321 98 W HA -0.086 4.576 4.660 0.003 0.000 0.306 98 W C 2.479 178.731 176.519 -0.445 0.000 1.217 98 W CA 1.136 58.162 57.345 -0.531 0.000 1.257 98 W CB -1.990 27.022 29.460 -0.747 0.000 1.145 98 W HN 0.393 nan 8.180 nan 0.000 0.509 99 G N -0.114 108.315 108.800 -0.620 0.000 2.404 99 G HA2 -0.280 3.681 3.960 0.002 0.000 0.215 99 G HA3 -0.280 3.681 3.960 0.002 0.000 0.215 99 G C 1.535 176.233 174.900 -0.336 0.000 1.174 99 G CA 1.076 45.545 45.100 -1.051 0.000 0.780 99 G HN 0.331 nan 8.290 nan 0.000 0.537 100 Q N -0.464 119.218 119.800 -0.197 0.000 2.061 100 Q HA -0.181 4.161 4.340 0.002 0.000 0.204 100 Q C 2.584 178.550 176.000 -0.055 0.000 0.984 100 Q CA 1.439 57.184 55.803 -0.097 0.000 0.846 100 Q CB -0.183 28.519 28.738 -0.060 0.000 0.902 100 Q HN 0.373 nan 8.270 nan 0.000 0.421 101 Q N -0.479 119.361 119.800 0.067 0.000 2.084 101 Q HA -0.184 4.157 4.340 0.002 0.000 0.202 101 Q C 1.867 177.914 176.000 0.080 0.000 0.978 101 Q CA 1.436 57.380 55.803 0.235 0.000 0.844 101 Q CB -0.591 28.471 28.738 0.541 0.000 0.898 101 Q HN 0.521 nan 8.270 nan 0.000 0.426 102 Y N 1.902 122.137 120.300 -0.109 0.000 2.145 102 Y HA -0.175 4.376 4.550 0.002 0.000 0.286 102 Y C 1.970 177.693 175.900 -0.295 0.000 1.145 102 Y CA 1.803 59.645 58.100 -0.429 0.000 1.148 102 Y CB -0.040 38.285 38.460 -0.226 0.000 0.981 102 Y HN 0.147 nan 8.280 nan 0.000 0.507 103 E N 0.029 120.026 120.200 -0.340 0.000 2.047 103 E HA -0.206 4.145 4.350 0.002 0.000 0.191 103 E C 2.183 178.578 176.600 -0.341 0.000 0.987 103 E CA 1.267 57.465 56.400 -0.337 0.000 0.799 103 E CB -0.179 29.469 29.700 -0.085 0.000 0.752 103 E HN 0.383 nan 8.360 nan 0.000 0.449 104 K N -0.229 119.971 120.400 -0.334 0.000 2.155 104 K HA -0.129 4.192 4.320 0.002 0.000 0.203 104 K C 1.643 177.925 176.600 -0.530 0.000 1.052 104 K CA 1.192 57.209 56.287 -0.450 0.000 0.948 104 K CB 0.232 32.384 32.500 -0.579 0.000 0.728 104 K HN 0.211 nan 8.250 nan 0.000 0.448 105 H N -2.669 116.316 119.070 -0.141 0.000 2.545 105 H HA 0.155 4.713 4.556 0.002 0.000 0.251 105 H C 1.927 177.125 175.328 -0.218 0.000 0.934 105 H CA 0.717 56.711 56.048 -0.091 0.000 1.116 105 H CB -0.255 29.535 29.762 0.046 0.000 1.439 105 H HN 0.269 nan 8.280 nan 0.000 0.445 106 G N 1.315 109.842 108.800 -0.455 0.000 2.450 106 G HA2 -0.289 3.672 3.960 0.002 0.000 0.220 106 G HA3 -0.289 3.672 3.960 0.002 0.000 0.220 106 G C 1.839 176.464 174.900 -0.459 0.000 1.130 106 G CA 2.102 46.749 45.100 -0.755 0.000 0.760 106 G HN 0.526 nan 8.290 nan 0.000 0.557 107 T N -1.867 112.350 114.554 -0.562 0.000 2.867 107 T HA -0.140 4.211 4.350 0.002 0.000 0.268 107 T C 2.098 176.746 174.700 -0.087 0.000 1.057 107 T CA 1.333 63.240 62.100 -0.322 0.000 1.136 107 T CB -0.700 67.972 68.868 -0.326 0.000 0.874 107 T HN 0.205 nan 8.240 nan 0.000 0.466 108 c N 1.661 120.235 118.600 -0.044 0.000 2.576 108 c HA 0.652 5.224 4.570 0.002 0.000 0.267 108 c C 2.801 176.973 174.090 0.136 0.000 1.364 108 c CA -0.260 56.115 56.329 0.078 0.000 1.723 108 c CB -1.795 40.793 42.510 0.130 0.000 1.778 108 c HN 0.740 nan 8.230 nan 0.000 0.572 109 A N -0.199 122.709 122.820 0.146 0.000 2.308 109 A HA 0.213 4.535 4.320 0.002 0.000 0.217 109 A C 1.211 179.020 177.584 0.375 0.000 1.216 109 A CA 0.270 52.495 52.037 0.314 0.000 0.864 109 A CB -0.134 19.121 19.000 0.426 0.000 0.902 109 A HN 0.415 nan 8.150 nan 0.000 0.499 110 S N 1.032 116.881 115.700 0.249 0.000 2.572 110 S HA 0.308 4.779 4.470 0.002 0.000 0.279 110 S C -1.092 173.648 174.600 0.233 0.000 1.341 110 S CA -0.643 57.691 58.200 0.224 0.000 1.043 110 S CB 0.674 63.967 63.200 0.155 0.000 0.887 110 S HN 0.347 nan 8.310 nan 0.000 0.516 111 P HA 0.156 nan 4.420 nan 0.000 0.262 111 P C 1.075 178.502 177.300 0.212 0.000 1.304 111 P CA 0.029 63.235 63.100 0.176 0.000 0.859 111 P CB 0.074 31.848 31.700 0.124 0.000 1.310 112 V N 0.314 120.398 119.914 0.284 0.000 2.427 112 V HA -0.091 4.030 4.120 0.002 0.000 0.248 112 V C 1.559 177.871 176.094 0.364 0.000 1.051 112 V CA 1.350 63.853 62.300 0.338 0.000 1.048 112 V CB -0.492 31.627 31.823 0.494 0.000 0.666 112 V HN 0.087 nan 8.190 nan 0.000 0.456 113 I N 0.574 121.360 120.570 0.360 0.000 2.418 113 I HA 0.351 4.522 4.170 0.002 0.000 0.287 113 I C -0.443 175.829 176.117 0.259 0.000 1.008 113 I CA -0.307 61.172 61.300 0.297 0.000 1.104 113 I CB 1.646 39.830 38.000 0.306 0.000 1.264 113 I HN 0.049 nan 8.210 nan 0.000 0.438 114 K N 5.350 125.891 120.400 0.235 0.000 2.449 114 K HA 0.658 4.979 4.320 0.002 0.000 0.257 114 K C -0.022 176.725 176.600 0.245 0.000 0.989 114 K CA -0.452 55.966 56.287 0.218 0.000 0.916 114 K CB 1.804 34.412 32.500 0.181 0.000 1.136 114 K HN 0.879 nan 8.250 nan 0.000 0.439 115 G N 2.019 110.989 108.800 0.284 0.000 2.712 115 G HA2 -0.216 3.745 3.960 0.002 0.000 0.686 115 G HA3 -0.216 3.745 3.960 0.002 0.000 0.686 115 G C 0.428 175.487 174.900 0.266 0.000 1.321 115 G CA -0.655 44.621 45.100 0.294 0.000 0.813 115 G HN 0.680 nan 8.290 nan 0.000 0.599 116 E N -0.639 119.559 120.200 -0.004 0.000 2.048 116 E HA -0.213 4.138 4.350 0.002 0.000 0.202 116 E C 2.091 178.819 176.600 0.214 0.000 1.021 116 E CA 2.223 58.468 56.400 -0.257 0.000 0.825 116 E CB -0.073 29.504 29.700 -0.205 0.000 0.756 116 E HN 0.579 nan 8.360 nan 0.000 0.454 117 W N 2.075 123.484 121.300 0.183 0.000 2.301 117 W HA -0.303 4.358 4.660 0.001 0.000 0.325 117 W C 2.262 178.958 176.519 0.296 0.000 1.250 117 W CA 2.351 59.889 57.345 0.321 0.000 1.261 117 W CB -0.722 28.857 29.460 0.197 0.000 1.157 117 W HN 0.061 nan 8.180 nan 0.000 0.473 118 N N -1.477 117.428 118.700 0.342 0.000 2.223 118 N HA -0.282 4.459 4.740 0.002 0.000 0.185 118 N C 1.737 177.224 175.510 -0.038 0.000 1.016 118 N CA 1.852 54.968 53.050 0.111 0.000 0.863 118 N CB -0.919 37.707 38.487 0.231 0.000 0.983 118 N HN 0.330 nan 8.380 nan 0.000 0.429 119 Y N -0.069 120.164 120.300 -0.113 0.000 2.114 119 Y HA -0.119 4.433 4.550 0.002 0.000 0.284 119 Y C 1.536 177.220 175.900 -0.360 0.000 1.143 119 Y CA 1.712 59.675 58.100 -0.229 0.000 1.135 119 Y CB -0.690 37.640 38.460 -0.216 0.000 0.980 119 Y HN 0.023 nan 8.280 nan 0.000 0.499 120 F N 0.695 120.529 119.950 -0.193 0.000 2.186 120 F HA -0.076 4.452 4.527 0.002 0.000 0.299 120 F C 2.531 177.835 175.800 -0.828 0.000 1.090 120 F CA 1.731 59.457 58.000 -0.457 0.000 1.307 120 F CB -0.828 37.949 39.000 -0.372 0.000 1.019 120 F HN -0.008 nan 8.300 nan 0.000 0.489 121 K N 0.602 120.512 120.400 -0.816 0.000 2.026 121 K HA -0.244 4.077 4.320 0.002 0.000 0.208 121 K C 2.210 178.436 176.600 -0.622 0.000 1.048 121 K CA 1.600 57.308 56.287 -0.965 0.000 0.929 121 K CB -0.092 31.897 32.500 -0.852 0.000 0.713 121 K HN -0.042 nan 8.250 nan 0.000 0.439 122 K N 0.193 120.269 120.400 -0.540 0.000 2.057 122 K HA -0.045 4.276 4.320 0.002 0.000 0.206 122 K C 1.923 178.191 176.600 -0.554 0.000 1.050 122 K CA 1.949 57.887 56.287 -0.583 0.000 0.935 122 K CB -0.415 31.681 32.500 -0.672 0.000 0.715 122 K HN 0.181 nan 8.250 nan 0.000 0.439 123 T N 1.053 115.290 114.554 -0.529 0.000 2.746 123 T HA -0.093 4.258 4.350 0.002 0.000 0.267 123 T C 1.686 176.187 174.700 -0.332 0.000 1.039 123 T CA 1.345 63.172 62.100 -0.455 0.000 1.142 123 T CB -0.174 68.406 68.868 -0.480 0.000 0.866 123 T HN 0.099 nan 8.240 nan 0.000 0.444 124 L N 0.251 121.282 121.223 -0.320 0.000 2.093 124 L HA -0.056 4.285 4.340 0.002 0.000 0.208 124 L C 2.651 179.404 176.870 -0.194 0.000 1.085 124 L CA 1.286 55.984 54.840 -0.236 0.000 0.755 124 L CB -0.389 41.483 42.059 -0.312 0.000 0.904 124 L HN 0.207 nan 8.230 nan 0.000 0.435 125 K N 0.146 120.378 120.400 -0.281 0.000 2.026 125 K HA -0.162 4.159 4.320 0.002 0.000 0.208 125 K C 2.090 178.559 176.600 -0.218 0.000 1.048 125 K CA 1.234 57.372 56.287 -0.248 0.000 0.929 125 K CB -0.216 32.107 32.500 -0.295 0.000 0.713 125 K HN 0.226 nan 8.250 nan 0.000 0.439 126 L N -0.110 120.970 121.223 -0.239 0.000 2.046 126 L HA -0.179 4.163 4.340 0.002 0.000 0.208 126 L C 2.386 179.260 176.870 0.005 0.000 1.077 126 L CA 1.018 55.772 54.840 -0.144 0.000 0.747 126 L CB -0.401 41.440 42.059 -0.364 0.000 0.896 126 L HN 0.135 nan 8.230 nan 0.000 0.432 127 F N 0.593 120.434 119.950 -0.181 0.000 2.134 127 F HA -0.243 4.285 4.527 0.002 0.000 0.299 127 F C 2.426 178.123 175.800 -0.171 0.000 1.097 127 F CA 1.643 59.550 58.000 -0.155 0.000 1.264 127 F CB -0.112 38.748 39.000 -0.233 0.000 1.001 127 F HN -0.060 nan 8.300 nan 0.000 0.479 128 M N -0.234 119.257 119.600 -0.181 0.000 2.236 128 M HA -0.133 4.349 4.480 0.002 0.000 0.266 128 M C 2.287 178.411 176.300 -0.293 0.000 1.070 128 M CA 1.511 56.640 55.300 -0.285 0.000 1.137 128 M CB -0.427 32.066 32.600 -0.178 0.000 1.378 128 M HN 0.046 nan 8.290 nan 0.000 0.426 129 K N 0.326 120.542 120.400 -0.306 0.000 2.057 129 K HA -0.119 4.202 4.320 0.002 0.000 0.206 129 K C -0.139 176.124 176.600 -0.562 0.000 1.050 129 K CA 1.173 57.181 56.287 -0.464 0.000 0.935 129 K CB 0.197 32.322 32.500 -0.625 0.000 0.715 129 K HN 0.292 nan 8.250 nan 0.000 0.439 130 Y N 1.299 121.540 120.300 -0.098 0.000 2.723 130 Y HA 0.219 4.770 4.550 0.003 0.000 0.374 130 Y C -0.373 175.418 175.900 -0.182 0.000 1.062 130 Y CA -1.046 57.013 58.100 -0.069 0.000 1.321 130 Y CB 0.262 38.766 38.460 0.074 0.000 1.405 130 Y HN -0.020 nan 8.280 nan 0.000 0.583 131 N N 1.994 120.582 118.700 -0.185 0.000 2.406 131 N HA -0.005 4.736 4.740 0.002 0.000 0.265 131 N C 1.252 176.640 175.510 -0.202 0.000 1.203 131 N CA 0.214 53.058 53.050 -0.342 0.000 0.945 131 N CB 1.299 39.565 38.487 -0.369 0.000 1.165 131 N HN 0.493 nan 8.380 nan 0.000 0.485 132 V N 1.158 120.953 119.914 -0.199 0.000 2.515 132 V HA -0.119 4.002 4.120 0.002 0.000 0.250 132 V C 1.488 177.583 176.094 0.002 0.000 1.058 132 V CA 1.320 63.558 62.300 -0.102 0.000 1.064 132 V CB -0.226 31.495 31.823 -0.170 0.000 0.675 132 V HN 0.420 nan 8.190 nan 0.000 0.461 133 D N 0.887 121.311 120.400 0.039 0.000 2.123 133 D HA -0.196 4.446 4.640 0.002 0.000 0.196 133 D C 2.079 178.420 176.300 0.068 0.000 0.992 133 D CA 2.065 56.156 54.000 0.152 0.000 0.833 133 D CB -0.089 40.818 40.800 0.177 0.000 0.954 133 D HN 0.479 nan 8.370 nan 0.000 0.455 134 K N 1.230 121.625 120.400 -0.008 0.000 2.097 134 K HA -0.045 4.276 4.320 0.002 0.000 0.206 134 K C 1.873 178.468 176.600 -0.009 0.000 1.049 134 K CA 1.286 57.566 56.287 -0.012 0.000 0.933 134 K CB -0.424 32.046 32.500 -0.050 0.000 0.717 134 K HN 0.023 nan 8.250 nan 0.000 0.442 135 A N 0.700 123.508 122.820 -0.021 0.000 1.858 135 A HA -0.125 4.197 4.320 0.002 0.000 0.216 135 A C 2.198 179.772 177.584 -0.016 0.000 1.190 135 A CA 1.674 53.698 52.037 -0.023 0.000 0.617 135 A CB -0.771 18.208 19.000 -0.035 0.000 0.827 135 A HN 0.302 nan 8.150 nan 0.000 0.443 136 L N -1.151 120.071 121.223 -0.002 0.000 2.017 136 L HA -0.203 4.138 4.340 0.002 0.000 0.208 136 L C 2.671 179.533 176.870 -0.013 0.000 1.073 136 L CA 1.727 56.556 54.840 -0.018 0.000 0.745 136 L CB -0.668 41.397 42.059 0.010 0.000 0.894 136 L HN 0.329 nan 8.230 nan 0.000 0.432 137 E N 0.322 120.536 120.200 0.023 0.000 2.085 137 E HA -0.215 4.136 4.350 0.002 0.000 0.194 137 E C 1.775 178.385 176.600 0.017 0.000 0.994 137 E CA 1.235 57.653 56.400 0.030 0.000 0.801 137 E CB -0.159 29.570 29.700 0.048 0.000 0.743 137 E HN 0.350 nan 8.360 nan 0.000 0.453 138 D N -0.593 119.812 120.400 0.008 0.000 2.178 138 D HA -0.112 4.530 4.640 0.002 0.000 0.201 138 D C 1.452 177.753 176.300 0.002 0.000 0.980 138 D CA 1.391 55.393 54.000 0.004 0.000 0.842 138 D CB -0.217 40.581 40.800 -0.003 0.000 0.948 138 D HN 0.235 nan 8.370 nan 0.000 0.472 139 A N -0.655 122.160 122.820 -0.008 0.000 2.208 139 A HA 0.416 4.737 4.320 0.002 0.000 0.209 139 A C 1.736 179.321 177.584 0.002 0.000 1.161 139 A CA 1.077 53.108 52.037 -0.009 0.000 0.782 139 A CB -0.110 18.873 19.000 -0.028 0.000 0.816 139 A HN 0.252 nan 8.150 nan 0.000 0.477 140 G N -0.897 107.908 108.800 0.007 0.000 2.132 140 G HA2 -0.191 3.770 3.960 0.002 0.000 0.234 140 G HA3 -0.191 3.770 3.960 0.002 0.000 0.234 140 G C 0.008 174.923 174.900 0.026 0.000 0.989 140 G CA 0.145 45.265 45.100 0.034 0.000 0.676 140 G HN 0.459 nan 8.290 nan 0.000 0.522 141 I N 1.499 122.021 120.570 -0.081 0.000 2.291 141 I HA 0.488 4.659 4.170 0.002 0.000 0.290 141 I C 0.693 176.693 176.117 -0.196 0.000 1.050 141 I CA -0.920 60.187 61.300 -0.321 0.000 1.245 141 I CB 1.075 38.795 38.000 -0.465 0.000 1.405 141 I HN 0.175 nan 8.210 nan 0.000 0.478 142 V N 3.024 122.901 119.914 -0.061 0.000 3.040 142 V HA 0.818 4.939 4.120 0.002 0.000 0.312 142 V C 0.310 176.516 176.094 0.186 0.000 1.115 142 V CA -1.108 61.244 62.300 0.087 0.000 0.998 142 V CB 1.606 33.506 31.823 0.127 0.000 1.042 142 V HN 0.691 nan 8.190 nan 0.000 0.433 143 A N 1.676 124.663 122.820 0.279 0.000 2.565 143 A HA 0.566 4.888 4.320 0.002 0.000 0.237 143 A C 0.446 178.184 177.584 0.257 0.000 1.053 143 A CA 1.058 53.317 52.037 0.371 0.000 0.755 143 A CB -0.233 19.011 19.000 0.408 0.000 0.980 143 A HN 2.035 nan 8.150 nan 0.000 0.506 144 S N 1.277 117.122 115.700 0.242 0.000 2.548 144 S HA 0.394 4.865 4.470 0.002 0.000 0.278 144 S C -0.047 174.620 174.600 0.112 0.000 1.150 144 S CA -0.801 57.492 58.200 0.155 0.000 0.907 144 S CB 0.844 64.125 63.200 0.136 0.000 1.108 144 S HN 0.664 nan 8.310 nan 0.000 0.459 145 N N 1.790 120.534 118.700 0.073 0.000 2.299 145 N HA 0.066 4.807 4.740 0.002 0.000 0.187 145 N C 1.309 176.829 175.510 0.017 0.000 1.099 145 N CA 0.960 54.040 53.050 0.051 0.000 0.867 145 N CB 0.524 39.039 38.487 0.046 0.000 0.974 145 N HN 0.679 nan 8.380 nan 0.000 0.477 146 S N -0.254 115.447 115.700 0.001 0.000 2.505 146 S HA 0.108 4.579 4.470 0.002 0.000 0.216 146 S C 0.564 175.123 174.600 -0.069 0.000 1.018 146 S CA -0.286 57.898 58.200 -0.027 0.000 0.911 146 S CB 0.284 63.472 63.200 -0.020 0.000 0.818 146 S HN 0.234 nan 8.310 nan 0.000 0.497 147 K N 0.643 120.979 120.400 -0.107 0.000 2.259 147 K HA 0.690 5.011 4.320 0.002 0.000 0.252 147 K C -0.949 175.461 176.600 -0.316 0.000 0.936 147 K CA -0.847 55.305 56.287 -0.224 0.000 0.810 147 K CB 1.590 33.909 32.500 -0.302 0.000 1.143 147 K HN 0.075 nan 8.250 nan 0.000 0.427 148 M N 1.982 121.399 119.600 -0.304 0.000 2.528 148 M HA 0.389 4.871 4.480 0.002 0.000 0.318 148 M C -1.177 174.916 176.300 -0.344 0.000 1.195 148 M CA -0.924 54.252 55.300 -0.207 0.000 1.000 148 M CB 1.271 33.846 32.600 -0.042 0.000 1.615 148 M HN 0.562 nan 8.290 nan 0.000 0.469 149 Y N -1.014 119.328 120.300 0.069 0.000 2.485 149 Y HA 0.270 4.821 4.550 0.002 0.000 0.345 149 Y C -0.058 175.867 175.900 0.042 0.000 0.998 149 Y CA -0.940 57.192 58.100 0.053 0.000 1.059 149 Y CB 1.187 39.635 38.460 -0.020 0.000 1.234 149 Y HN 0.518 nan 8.280 nan 0.000 0.461 150 D N 2.236 122.734 120.400 0.164 0.000 2.383 150 D HA -0.025 4.617 4.640 0.002 0.000 0.252 150 D C 0.890 177.144 176.300 -0.076 0.000 1.166 150 D CA 0.213 54.155 54.000 -0.096 0.000 0.879 150 D CB 1.333 42.089 40.800 -0.073 0.000 1.164 150 D HN 0.621 nan 8.370 nan 0.000 0.462 151 L N 5.934 127.065 121.223 -0.155 0.000 2.021 151 L HA -0.235 4.106 4.340 0.002 0.000 0.215 151 L C 2.200 179.015 176.870 -0.092 0.000 1.074 151 L CA 2.033 56.810 54.840 -0.104 0.000 0.760 151 L CB -0.563 41.424 42.059 -0.120 0.000 0.889 151 L HN 0.388 nan 8.230 nan 0.000 0.433 152 K N -0.362 119.974 120.400 -0.106 0.000 2.113 152 K HA -0.221 4.101 4.320 0.002 0.000 0.208 152 K C 1.739 178.301 176.600 -0.063 0.000 1.047 152 K CA 1.921 58.158 56.287 -0.083 0.000 0.928 152 K CB -0.378 32.071 32.500 -0.084 0.000 0.716 152 K HN 0.441 nan 8.250 nan 0.000 0.446 153 D N 0.055 120.427 120.400 -0.047 0.000 2.144 153 D HA -0.124 4.518 4.640 0.002 0.000 0.199 153 D C 1.796 178.060 176.300 -0.061 0.000 0.984 153 D CA 1.295 55.275 54.000 -0.032 0.000 0.834 153 D CB -0.040 40.768 40.800 0.013 0.000 0.955 153 D HN 0.304 nan 8.370 nan 0.000 0.465 154 I N 0.034 120.557 120.570 -0.079 0.000 2.233 154 I HA -0.194 3.977 4.170 0.002 0.000 0.243 154 I C 2.322 178.383 176.117 -0.093 0.000 1.093 154 I CA 0.503 61.741 61.300 -0.104 0.000 1.380 154 I CB -0.198 37.733 38.000 -0.115 0.000 1.067 154 I HN -0.104 nan 8.210 nan 0.000 0.413 155 V N 0.615 120.477 119.914 -0.088 0.000 2.295 155 V HA -0.235 3.886 4.120 0.002 0.000 0.246 155 V C 2.479 178.523 176.094 -0.084 0.000 1.049 155 V CA 1.560 63.805 62.300 -0.091 0.000 1.024 155 V CB -0.481 31.290 31.823 -0.086 0.000 0.648 155 V HN 0.241 nan 8.190 nan 0.000 0.447 156 V N 0.261 120.132 119.914 -0.071 0.000 2.407 156 V HA -0.250 3.871 4.120 0.002 0.000 0.248 156 V C 2.675 178.734 176.094 -0.058 0.000 1.055 156 V CA 1.915 64.179 62.300 -0.060 0.000 1.049 156 V CB -1.086 30.708 31.823 -0.048 0.000 0.662 156 V HN 0.563 nan 8.190 nan 0.000 0.455 157 A N -0.210 122.573 122.820 -0.062 0.000 1.877 157 A HA -0.152 4.169 4.320 0.002 0.000 0.216 157 A C 2.394 179.940 177.584 -0.063 0.000 1.186 157 A CA 2.110 54.112 52.037 -0.057 0.000 0.620 157 A CB -0.664 18.297 19.000 -0.064 0.000 0.822 157 A HN 0.328 nan 8.150 nan 0.000 0.443 158 V N 0.125 119.990 119.914 -0.082 0.000 2.307 158 V HA -0.260 3.861 4.120 0.002 0.000 0.245 158 V C 2.418 178.458 176.094 -0.091 0.000 1.045 158 V CA 2.286 64.529 62.300 -0.095 0.000 1.024 158 V CB -0.919 30.826 31.823 -0.131 0.000 0.651 158 V HN 0.640 nan 8.190 nan 0.000 0.449 159 E N 0.176 120.320 120.200 -0.093 0.000 2.077 159 E HA -0.186 4.165 4.350 0.002 0.000 0.193 159 E C 2.405 178.965 176.600 -0.067 0.000 0.989 159 E CA 1.635 57.980 56.400 -0.092 0.000 0.800 159 E CB -0.240 29.407 29.700 -0.088 0.000 0.746 159 E HN 0.497 nan 8.360 nan 0.000 0.452 160 S N 0.401 116.069 115.700 -0.053 0.000 2.382 160 S HA -0.132 4.339 4.470 0.002 0.000 0.228 160 S C 1.997 176.582 174.600 -0.024 0.000 1.027 160 S CA 1.017 59.196 58.200 -0.036 0.000 0.991 160 S CB -0.046 63.135 63.200 -0.032 0.000 0.823 160 S HN 0.378 nan 8.310 nan 0.000 0.469 161 A N 0.422 123.226 122.820 -0.026 0.000 1.935 161 A HA 0.158 4.479 4.320 0.002 0.000 0.214 161 A C 2.140 179.740 177.584 0.027 0.000 1.178 161 A CA 0.794 52.827 52.037 -0.006 0.000 0.640 161 A CB -0.294 18.697 19.000 -0.016 0.000 0.825 161 A HN 0.346 nan 8.150 nan 0.000 0.447 162 V N -1.261 118.656 119.914 0.004 0.000 2.992 162 V HA 0.284 4.405 4.120 0.002 0.000 0.250 162 V C 1.837 177.906 176.094 -0.041 0.000 1.090 162 V CA 1.101 63.414 62.300 0.022 0.000 1.101 162 V CB -0.356 31.415 31.823 -0.086 0.000 0.743 162 V HN 1.057 nan 8.190 nan 0.000 0.468 163 G N 0.009 108.772 108.800 -0.061 0.000 2.141 163 G HA2 0.043 4.005 3.960 0.002 0.000 0.242 163 G HA3 0.043 4.005 3.960 0.002 0.000 0.242 163 G C 0.049 174.875 174.900 -0.124 0.000 0.982 163 G CA 0.262 45.320 45.100 -0.070 0.000 0.662 163 G HN 1.355 nan 8.290 nan 0.000 0.527 164 A N -0.892 121.827 122.820 -0.169 0.000 2.604 164 A HA 0.830 5.151 4.320 0.002 0.000 0.295 164 A C -0.097 177.366 177.584 -0.202 0.000 1.067 164 A CA 0.148 52.062 52.037 -0.205 0.000 0.683 164 A CB 1.004 19.826 19.000 -0.298 0.000 1.281 164 A HN 1.019 nan 8.150 nan 0.000 0.407 165 R N 2.210 122.598 120.500 -0.186 0.000 2.401 165 R HA 0.393 4.734 4.340 0.002 0.000 0.299 165 R C -2.311 173.873 176.300 -0.193 0.000 1.064 165 R CA -0.902 55.097 56.100 -0.168 0.000 1.000 165 R CB 0.527 30.741 30.300 -0.143 0.000 0.973 165 R HN 0.568 nan 8.270 nan 0.000 0.438 166 P HA 0.211 nan 4.420 nan 0.000 0.284 166 P C -1.646 175.566 177.300 -0.146 0.000 1.292 166 P CA -0.622 62.369 63.100 -0.182 0.000 0.800 166 P CB 1.071 32.660 31.700 -0.186 0.000 1.188 167 K N 0.928 121.249 120.400 -0.131 0.000 2.394 167 K HA 0.423 4.745 4.320 0.002 0.000 0.260 167 K C -0.942 175.610 176.600 -0.081 0.000 0.967 167 K CA -0.626 55.602 56.287 -0.097 0.000 0.855 167 K CB 0.515 32.964 32.500 -0.085 0.000 1.101 167 K HN 0.307 nan 8.250 nan 0.000 0.433 168 L N 3.913 125.097 121.223 -0.065 0.000 2.325 168 L HA 0.534 4.876 4.340 0.002 0.000 0.278 168 L C -0.362 176.498 176.870 -0.018 0.000 1.023 168 L CA -0.615 54.201 54.840 -0.041 0.000 0.811 168 L CB 1.583 43.616 42.059 -0.044 0.000 1.249 168 L HN 0.745 nan 8.230 nan 0.000 0.431 169 R N 1.187 121.693 120.500 0.009 0.000 2.532 169 R HA 0.566 4.907 4.340 0.002 0.000 0.297 169 R C -1.386 174.932 176.300 0.029 0.000 0.984 169 R CA -0.227 55.882 56.100 0.014 0.000 0.884 169 R CB 1.567 31.877 30.300 0.016 0.000 1.182 169 R HN 0.672 nan 8.270 nan 0.000 0.442 170 c N 2.471 121.082 118.600 0.018 0.000 2.562 170 c HA 0.497 5.069 4.570 0.002 0.000 0.332 170 c C -0.266 173.837 174.090 0.021 0.000 1.201 170 c CA -0.646 55.696 56.329 0.021 0.000 1.803 170 c CB 1.505 44.022 42.510 0.011 0.000 2.328 170 c HN 0.943 nan 8.230 nan 0.000 0.500 171 D N 0.261 120.676 120.400 0.025 0.000 2.440 171 D HA 0.127 4.768 4.640 0.002 0.000 0.269 171 D C 0.500 176.811 176.300 0.019 0.000 1.249 171 D CA -0.433 53.580 54.000 0.022 0.000 1.055 171 D CB 0.285 41.100 40.800 0.025 0.000 1.104 171 D HN 0.635 nan 8.370 nan 0.000 0.561 172 E N -1.218 118.993 120.200 0.018 0.000 2.482 172 E HA -0.071 4.280 4.350 0.002 0.000 0.196 172 E C 0.595 177.205 176.600 0.017 0.000 1.047 172 E CA 0.532 56.941 56.400 0.016 0.000 0.869 172 E CB 0.025 29.733 29.700 0.014 0.000 0.836 172 E HN 0.429 nan 8.360 nan 0.000 0.520 173 E N -0.508 119.703 120.200 0.019 0.000 2.463 173 E HA 0.111 4.462 4.350 0.002 0.000 0.193 173 E C 0.785 177.398 176.600 0.023 0.000 1.041 173 E CA 0.336 56.748 56.400 0.019 0.000 0.879 173 E CB 0.938 30.650 29.700 0.019 0.000 0.997 173 E HN 0.280 nan 8.360 nan 0.000 0.478 174 G N 0.605 109.419 108.800 0.024 0.000 2.132 174 G HA2 -0.250 3.711 3.960 0.002 0.000 0.234 174 G HA3 -0.250 3.711 3.960 0.002 0.000 0.234 174 G C -0.309 174.605 174.900 0.022 0.000 0.989 174 G CA -0.298 44.818 45.100 0.027 0.000 0.676 174 G HN 0.106 nan 8.290 nan 0.000 0.522 175 L N 0.737 121.973 121.223 0.022 0.000 2.312 175 L HA 0.580 4.921 4.340 0.002 0.000 0.281 175 L C 0.968 177.844 176.870 0.010 0.000 1.070 175 L CA -0.672 54.179 54.840 0.018 0.000 0.805 175 L CB 1.821 43.905 42.059 0.043 0.000 1.174 175 L HN -0.006 nan 8.230 nan 0.000 0.434 176 V N 4.530 124.421 119.914 -0.038 0.000 2.521 176 V HA 0.037 4.158 4.120 0.002 0.000 0.286 176 V C 0.874 177.010 176.094 0.070 0.000 1.034 176 V CA 0.231 62.516 62.300 -0.025 0.000 1.045 176 V CB 0.782 32.517 31.823 -0.147 0.000 0.974 176 V HN 0.862 nan 8.190 nan 0.000 0.480 177 Q N 3.312 123.180 119.800 0.114 0.000 2.481 177 Q HA 0.250 4.591 4.340 0.002 0.000 0.219 177 Q C -0.031 176.101 176.000 0.220 0.000 0.920 177 Q CA 0.536 56.424 55.803 0.142 0.000 0.915 177 Q CB 0.659 29.443 28.738 0.076 0.000 1.057 177 Q HN 0.672 nan 8.270 nan 0.000 0.581 178 K N 0.222 120.746 120.400 0.206 0.000 2.508 178 K HA 0.610 4.932 4.320 0.002 0.000 0.260 178 K C -1.644 175.050 176.600 0.157 0.000 0.949 178 K CA -0.552 55.867 56.287 0.221 0.000 0.834 178 K CB 2.674 35.231 32.500 0.096 0.000 1.365 178 K HN -0.074 nan 8.250 nan 0.000 0.437 179 L N 0.876 122.133 121.223 0.057 0.000 2.439 179 L HA 0.490 4.831 4.340 0.002 0.000 0.270 179 L C -1.517 175.277 176.870 -0.126 0.000 0.972 179 L CA -0.198 54.550 54.840 -0.153 0.000 0.836 179 L CB 2.063 43.777 42.059 -0.576 0.000 1.255 179 L HN 0.653 nan 8.230 nan 0.000 0.404 180 S N 5.204 120.845 115.700 -0.099 0.000 2.503 180 S HA 0.710 5.182 4.470 0.002 0.000 0.301 180 S C -0.718 173.818 174.600 -0.107 0.000 1.087 180 S CA -0.604 57.558 58.200 -0.063 0.000 1.042 180 S CB 1.864 65.044 63.200 -0.033 0.000 1.043 180 S HN 0.486 nan 8.310 nan 0.000 0.489 181 L N 1.465 122.642 121.223 -0.076 0.000 2.346 181 L HA 0.607 4.949 4.340 0.002 0.000 0.274 181 L C -0.818 175.906 176.870 -0.243 0.000 1.007 181 L CA -0.718 53.989 54.840 -0.221 0.000 0.818 181 L CB 1.588 43.513 42.059 -0.225 0.000 1.284 181 L HN 0.606 nan 8.230 nan 0.000 0.424 182 c N 1.785 120.106 118.600 -0.465 0.000 2.435 182 c HA 0.754 5.325 4.570 0.002 0.000 0.333 182 c C -0.410 173.334 174.090 -0.577 0.000 1.202 182 c CA -0.655 55.484 56.329 -0.317 0.000 1.830 182 c CB 0.770 43.106 42.510 -0.290 0.000 2.326 182 c HN 0.470 nan 8.230 nan 0.000 0.507 183 F N 0.929 120.931 119.950 0.088 0.000 2.613 183 F HA 0.436 4.965 4.527 0.002 0.000 0.310 183 F C 0.117 176.070 175.800 0.255 0.000 1.085 183 F CA -0.803 57.277 58.000 0.133 0.000 0.945 183 F CB 1.178 40.290 39.000 0.186 0.000 1.298 183 F HN 0.612 nan 8.300 nan 0.000 0.455 184 D N 0.464 121.089 120.400 0.375 0.000 2.478 184 D HA 0.224 4.866 4.640 0.002 0.000 0.269 184 D C 0.737 177.048 176.300 0.018 0.000 1.232 184 D CA -0.536 53.591 54.000 0.211 0.000 1.059 184 D CB 0.649 41.527 40.800 0.130 0.000 1.104 184 D HN 0.192 nan 8.370 nan 0.000 0.566 185 K N -0.523 119.790 120.400 -0.144 0.000 2.211 185 K HA -0.106 4.215 4.320 0.002 0.000 0.204 185 K C 0.441 176.882 176.600 -0.265 0.000 1.047 185 K CA 1.000 57.168 56.287 -0.199 0.000 0.935 185 K CB -0.332 32.038 32.500 -0.218 0.000 0.728 185 K HN 0.448 nan 8.250 nan 0.000 0.452 186 D N -0.363 119.973 120.400 -0.107 0.000 2.328 186 D HA 0.058 4.700 4.640 0.002 0.000 0.226 186 D C -0.301 176.114 176.300 0.191 0.000 1.066 186 D CA -0.100 53.926 54.000 0.044 0.000 0.861 186 D CB -0.187 40.663 40.800 0.083 0.000 0.912 186 D HN 0.036 nan 8.370 nan 0.000 0.521 187 F N -0.628 119.449 119.950 0.211 0.000 3.074 187 F HA -0.287 4.242 4.527 0.002 0.000 0.289 187 F C 0.394 176.368 175.800 0.290 0.000 0.863 187 F CA 0.371 58.478 58.000 0.179 0.000 1.121 187 F CB -1.834 37.165 39.000 -0.001 0.000 1.169 187 F HN -0.169 nan 8.300 nan 0.000 0.570 188 K N 0.451 121.074 120.400 0.372 0.000 2.130 188 K HA 0.538 4.859 4.320 0.002 0.000 0.268 188 K C -2.297 174.425 176.600 0.204 0.000 0.983 188 K CA -2.150 54.309 56.287 0.285 0.000 0.893 188 K CB 0.674 33.275 32.500 0.169 0.000 1.066 188 K HN -0.271 nan 8.250 nan 0.000 0.450 189 P HA 0.117 nan 4.420 nan 0.000 0.266 189 P C -0.811 176.325 177.300 -0.273 0.000 1.195 189 P CA 0.031 62.869 63.100 -0.436 0.000 0.768 189 P CB 0.670 32.029 31.700 -0.569 0.000 0.838 190 R N 1.843 122.126 120.500 -0.362 0.000 2.651 190 R HA 0.294 4.635 4.340 0.002 0.000 0.278 190 R C -0.839 175.253 176.300 -0.346 0.000 1.010 190 R CA -0.832 55.100 56.100 -0.280 0.000 0.896 190 R CB 1.310 31.457 30.300 -0.255 0.000 1.211 190 R HN 0.425 nan 8.270 nan 0.000 0.456 191 D N 1.034 121.266 120.400 -0.281 0.000 2.488 191 D HA 0.001 4.643 4.640 0.002 0.000 0.238 191 D C 0.259 176.378 176.300 -0.301 0.000 1.138 191 D CA 0.462 54.307 54.000 -0.257 0.000 0.873 191 D CB 0.749 41.433 40.800 -0.193 0.000 1.183 191 D HN 0.287 nan 8.370 nan 0.000 0.458 192 c N 1.512 119.958 118.600 -0.257 0.000 2.443 192 c HA 0.238 4.809 4.570 0.002 0.000 0.369 192 c C 0.712 174.693 174.090 -0.182 0.000 1.241 192 c CA -0.868 55.321 56.329 -0.234 0.000 2.413 192 c CB 1.135 43.532 42.510 -0.187 0.000 2.451 192 c HN 0.327 nan 8.230 nan 0.000 0.595 193 V N 2.805 122.626 119.914 -0.155 0.000 2.673 193 V HA 0.032 4.154 4.120 0.002 0.000 0.303 193 V C 0.433 176.473 176.094 -0.090 0.000 1.046 193 V CA 0.305 62.538 62.300 -0.111 0.000 1.126 193 V CB 0.635 32.410 31.823 -0.081 0.000 0.934 193 V HN 0.907 nan 8.190 nan 0.000 0.487 194 Q N 3.355 123.108 119.800 -0.078 0.000 2.361 194 Q HA 0.380 4.721 4.340 0.002 0.000 0.276 194 Q C -0.697 175.271 176.000 -0.053 0.000 1.022 194 Q CA 0.635 56.398 55.803 -0.067 0.000 0.898 194 Q CB 1.205 29.908 28.738 -0.059 0.000 1.246 194 Q HN 0.612 nan 8.270 nan 0.000 0.410 195 V N 2.574 122.458 119.914 -0.049 0.000 3.049 195 V HA 0.850 4.971 4.120 0.002 0.000 0.309 195 V C -0.756 175.318 176.094 -0.034 0.000 1.148 195 V CA -0.152 62.126 62.300 -0.037 0.000 0.990 195 V CB 2.421 34.223 31.823 -0.035 0.000 1.039 195 V HN 0.822 nan 8.190 nan 0.000 0.430 196 G N 1.836 110.621 108.800 -0.025 0.000 2.468 196 G HA2 0.523 4.484 3.960 0.002 0.000 0.320 196 G HA3 0.523 4.484 3.960 0.002 0.000 0.320 196 G C 0.147 175.037 174.900 -0.016 0.000 1.137 196 G CA 0.512 45.599 45.100 -0.022 0.000 0.984 196 G HN 1.068 nan 8.290 nan 0.000 0.462 197 S N 0.920 116.610 115.700 -0.017 0.000 3.552 197 S HA 0.078 4.549 4.470 0.002 0.000 0.251 197 S C 0.778 175.374 174.600 -0.008 0.000 1.119 197 S CA 0.234 58.428 58.200 -0.010 0.000 0.830 197 S CB -0.017 63.178 63.200 -0.008 0.000 0.946 197 S HN 0.591 nan 8.310 nan 0.000 0.470 198 c N 5.134 123.726 118.600 -0.014 0.000 2.463 198 c HA 0.670 5.241 4.570 0.002 0.000 0.380 198 c C -1.649 172.431 174.090 -0.018 0.000 1.264 198 c CA -1.245 55.076 56.329 -0.014 0.000 2.161 198 c CB 0.531 43.028 42.510 -0.022 0.000 2.515 198 c HN 0.559 nan 8.230 nan 0.000 0.565 199 P HA 0.213 nan 4.420 nan 0.000 0.289 199 P C 0.559 177.836 177.300 -0.038 0.000 1.299 199 P CA -0.424 62.675 63.100 -0.000 0.000 0.766 199 P CB 0.631 32.352 31.700 0.035 0.000 1.226 200 R N -1.006 119.457 120.500 -0.061 0.000 2.120 200 R HA -0.079 4.263 4.340 0.002 0.000 0.234 200 R C 0.049 176.075 176.300 -0.457 0.000 1.123 200 R CA 1.257 57.205 56.100 -0.253 0.000 0.975 200 R CB -0.211 29.914 30.300 -0.291 0.000 0.866 200 R HN 0.464 nan 8.270 nan 0.000 0.446 201 Y N -0.221 120.076 120.300 -0.004 0.000 2.364 201 Y HA 0.370 4.922 4.550 0.002 0.000 0.340 201 Y C -0.085 175.814 175.900 -0.001 0.000 0.975 201 Y CA -1.044 57.054 58.100 -0.002 0.000 1.089 201 Y CB 2.052 40.502 38.460 -0.017 0.000 1.192 201 Y HN -0.179 nan 8.280 nan 0.000 0.454 202 V N -0.698 119.294 119.914 0.131 0.000 3.141 202 V HA 0.934 5.055 4.120 0.002 0.000 0.312 202 V C -0.569 175.578 176.094 0.089 0.000 1.157 202 V CA -1.081 61.265 62.300 0.077 0.000 1.041 202 V CB 1.814 33.650 31.823 0.023 0.000 1.071 202 V HN 0.734 nan 8.190 nan 0.000 0.441 203 S N 1.281 117.005 115.700 0.039 0.000 2.536 203 S HA 0.807 5.278 4.470 0.002 0.000 0.298 203 S C -0.848 173.721 174.600 -0.052 0.000 1.083 203 S CA -0.743 57.481 58.200 0.040 0.000 0.995 203 S CB 1.514 64.734 63.200 0.032 0.000 1.058 203 S HN 0.873 nan 8.310 nan 0.000 0.488 204 L N 2.923 124.120 121.223 -0.043 0.000 2.502 204 L HA 0.426 4.767 4.340 0.002 0.000 0.247 204 L C -2.357 174.635 176.870 0.204 0.000 1.180 204 L CA -2.018 52.639 54.840 -0.305 0.000 0.956 204 L CB 1.420 43.115 42.059 -0.607 0.000 1.282 204 L HN 0.505 nan 8.230 nan 0.000 0.470 205 P HA 0.072 nan 4.420 nan 0.000 0.272 205 P C -0.537 176.975 177.300 0.354 0.000 1.223 205 P CA -0.152 63.122 63.100 0.290 0.000 0.784 205 P CB 1.063 32.877 31.700 0.189 0.000 0.923 206 E N 1.035 121.345 120.200 0.183 0.000 2.345 206 E HA 0.304 4.656 4.350 0.002 0.000 0.259 206 E C 0.226 176.830 176.600 0.007 0.000 1.117 206 E CA -0.920 55.533 56.400 0.088 0.000 0.913 206 E CB 0.501 30.244 29.700 0.071 0.000 1.057 206 E HN 0.393 nan 8.360 nan 0.000 0.432 207 I N 2.770 123.303 120.570 -0.062 0.000 2.618 207 I HA 0.025 4.197 4.170 0.002 0.000 0.284 207 I C -1.982 174.124 176.117 -0.018 0.000 1.146 207 I CA -1.580 59.681 61.300 -0.065 0.000 1.425 207 I CB 0.055 38.011 38.000 -0.074 0.000 1.383 207 I HN 0.170 nan 8.210 nan 0.000 0.562 208 P HA 0.045 nan 4.420 nan 0.000 0.268 208 P C -0.677 176.625 177.300 0.004 0.000 1.204 208 P CA -0.070 63.032 63.100 0.005 0.000 0.768 208 P CB 0.481 32.186 31.700 0.007 0.000 0.842 209 D N 0.000 120.404 120.400 0.007 0.000 6.856 209 D HA 0.000 4.641 4.640 0.002 0.000 0.175 209 D CA 0.000 54.004 54.000 0.006 0.000 0.868 209 D CB 0.000 40.804 40.800 0.007 0.000 0.688 209 D HN 0.000 nan 8.370 nan 0.000 0.683