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 1i0h_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYFLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.647 174.600 0.079 0.000 1.055 1 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 1 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 2 Y N 1.925 122.250 120.300 0.042 0.000 2.326 2 Y HA 0.654 5.208 4.550 0.007 0.000 0.333 2 Y C 1.388 177.267 175.900 -0.035 0.000 1.240 2 Y CA -0.135 57.984 58.100 0.033 0.000 1.365 2 Y CB 0.707 39.124 38.460 -0.071 0.000 1.289 2 Y HN 0.990 nan 8.280 nan 0.000 0.548 3 T N -0.534 114.115 114.554 0.160 0.000 2.906 3 T HA 0.500 4.853 4.350 0.007 0.000 0.295 3 T C -0.989 173.701 174.700 -0.018 0.000 1.061 3 T CA -1.067 61.058 62.100 0.041 0.000 1.000 3 T CB 1.570 70.476 68.868 0.064 0.000 1.103 3 T HN 0.415 nan 8.240 nan 0.000 0.486 4 L N 4.009 125.169 121.223 -0.104 0.000 2.500 4 L HA 0.363 4.707 4.340 0.007 0.000 0.272 4 L C -1.956 174.917 176.870 0.006 0.000 1.149 4 L CA -1.170 53.563 54.840 -0.179 0.000 0.897 4 L CB -0.155 41.730 42.059 -0.290 0.000 1.178 4 L HN 0.530 nan 8.230 nan 0.000 0.473 5 P HA 0.171 nan 4.420 nan 0.000 0.275 5 P C -0.835 176.580 177.300 0.192 0.000 1.228 5 P CA -0.476 62.741 63.100 0.196 0.000 0.786 5 P CB 0.806 32.685 31.700 0.297 0.000 0.927 6 S N 2.550 118.302 115.700 0.087 0.000 2.579 6 S HA 0.260 4.734 4.470 0.007 0.000 0.275 6 S C 0.506 175.030 174.600 -0.127 0.000 1.345 6 S CA -0.678 57.517 58.200 -0.009 0.000 1.031 6 S CB 0.049 63.228 63.200 -0.034 0.000 0.892 6 S HN 0.327 nan 8.310 nan 0.000 0.529 7 L N 1.525 122.542 121.223 -0.344 0.000 2.416 7 L HA 0.367 4.711 4.340 0.007 0.000 0.262 7 L C -1.497 175.067 176.870 -0.511 0.000 1.093 7 L CA -2.177 52.324 54.840 -0.564 0.000 0.801 7 L CB 0.507 42.027 42.059 -0.898 0.000 1.191 7 L HN 0.520 nan 8.230 nan 0.000 0.459 8 P HA 0.052 nan 4.420 nan 0.000 0.249 8 P C -1.402 175.712 177.300 -0.311 0.000 1.241 8 P CA 0.582 63.440 63.100 -0.404 0.000 0.781 8 P CB -0.002 31.563 31.700 -0.225 0.000 1.088 9 Y N -4.103 116.136 120.300 -0.102 0.000 2.702 9 Y HA 0.686 5.239 4.550 0.006 0.000 0.336 9 Y C -0.623 175.161 175.900 -0.193 0.000 1.203 9 Y CA -2.805 55.232 58.100 -0.104 0.000 1.072 9 Y CB 0.005 38.432 38.460 -0.055 0.000 1.327 9 Y HN -0.171 nan 8.280 nan 0.000 0.456 10 A N 0.372 123.240 122.820 0.079 0.000 2.366 10 A HA 0.363 4.687 4.320 0.007 0.000 0.249 10 A C -0.091 177.528 177.584 0.059 0.000 1.084 10 A CA -0.291 51.705 52.037 -0.068 0.000 0.794 10 A CB -0.218 18.763 19.000 -0.031 0.000 1.034 10 A HN 0.808 nan 8.150 nan 0.000 0.491 11 Y N 0.371 120.728 120.300 0.094 0.000 2.403 11 Y HA -0.154 4.397 4.550 0.001 0.000 0.291 11 Y C 1.837 177.789 175.900 0.086 0.000 1.143 11 Y CA 1.778 59.934 58.100 0.095 0.000 1.257 11 Y CB -0.302 38.197 38.460 0.066 0.000 0.984 11 Y HN 0.774 nan 8.280 nan 0.000 0.550 12 D N -1.288 119.228 120.400 0.192 0.000 2.339 12 D HA 0.119 4.763 4.640 0.007 0.000 0.217 12 D C 1.716 178.046 176.300 0.050 0.000 1.050 12 D CA 0.660 54.730 54.000 0.117 0.000 0.856 12 D CB -0.450 40.404 40.800 0.090 0.000 0.922 12 D HN 0.159 nan 8.370 nan 0.000 0.518 13 A N 0.342 123.169 122.820 0.012 0.000 2.119 13 A HA 0.096 4.420 4.320 0.007 0.000 0.217 13 A C 1.976 179.485 177.584 -0.126 0.000 1.153 13 A CA 0.451 52.448 52.037 -0.066 0.000 0.692 13 A CB -0.472 18.473 19.000 -0.091 0.000 0.799 13 A HN 0.343 nan 8.150 nan 0.000 0.458 14 L N -0.270 120.889 121.223 -0.107 0.000 2.640 14 L HA 0.137 4.481 4.340 0.007 0.000 0.230 14 L C 0.044 176.933 176.870 0.031 0.000 1.123 14 L CA -0.348 54.449 54.840 -0.072 0.000 0.900 14 L CB -0.082 41.924 42.059 -0.089 0.000 1.146 14 L HN 0.211 nan 8.230 nan 0.000 0.484 15 E N 2.307 122.514 120.200 0.011 0.000 2.415 15 E HA 0.037 4.391 4.350 0.007 0.000 0.262 15 E C -1.674 174.810 176.600 -0.194 0.000 1.038 15 E CA -1.213 55.163 56.400 -0.039 0.000 0.921 15 E CB 0.667 30.359 29.700 -0.013 0.000 0.950 15 E HN -0.002 nan 8.360 nan 0.000 0.438 16 P HA 0.095 nan 4.420 nan 0.000 0.249 16 P C 0.260 177.418 177.300 -0.236 0.000 1.583 16 P CA 0.311 63.250 63.100 -0.269 0.000 0.988 16 P CB 0.256 31.809 31.700 -0.244 0.000 1.530 17 H N -0.703 118.445 119.070 0.130 0.000 2.355 17 H HA 0.197 4.760 4.556 0.011 0.000 0.312 17 H C 0.322 175.978 175.328 0.547 0.000 1.051 17 H CA 0.554 56.736 56.048 0.223 0.000 1.389 17 H CB -0.251 29.516 29.762 0.009 0.000 1.455 17 H HN 0.088 nan 8.280 nan 0.000 0.575 18 F N 3.413 123.554 119.950 0.319 0.000 2.436 18 F HA 0.170 4.699 4.527 0.004 0.000 0.340 18 F C 0.495 176.432 175.800 0.229 0.000 1.113 18 F CA -2.117 56.092 58.000 0.348 0.000 1.022 18 F CB 0.914 40.117 39.000 0.339 0.000 1.128 18 F HN 0.114 nan 8.300 nan 0.000 0.466 19 D N 3.022 123.639 120.400 0.361 0.000 2.345 19 D HA 0.052 4.696 4.640 0.007 0.000 0.247 19 D C 0.717 177.136 176.300 0.198 0.000 1.108 19 D CA -0.330 53.787 54.000 0.195 0.000 0.894 19 D CB 1.452 42.307 40.800 0.092 0.000 1.203 19 D HN 0.720 nan 8.370 nan 0.000 0.430 20 K N 1.450 121.941 120.400 0.151 0.000 2.148 20 K HA -0.267 4.057 4.320 0.007 0.000 0.204 20 K C 1.721 178.381 176.600 0.099 0.000 1.050 20 K CA 0.900 57.281 56.287 0.156 0.000 0.942 20 K CB -0.125 32.460 32.500 0.142 0.000 0.724 20 K HN 0.308 nan 8.250 nan 0.000 0.446 21 Q N 1.589 121.431 119.800 0.070 0.000 2.046 21 Q HA -0.087 4.257 4.340 0.007 0.000 0.200 21 Q C 1.809 177.832 176.000 0.038 0.000 0.975 21 Q CA 2.409 58.230 55.803 0.031 0.000 0.836 21 Q CB -0.544 28.211 28.738 0.029 0.000 0.896 21 Q HN 0.379 nan 8.270 nan 0.000 0.428 22 T N 0.841 115.448 114.554 0.089 0.000 2.746 22 T HA -0.114 4.240 4.350 0.007 0.000 0.267 22 T C 1.640 176.469 174.700 0.215 0.000 1.039 22 T CA 1.462 63.640 62.100 0.130 0.000 1.142 22 T CB -0.137 68.809 68.868 0.131 0.000 0.866 22 T HN 0.236 nan 8.240 nan 0.000 0.444 23 M N 1.111 120.850 119.600 0.233 0.000 2.080 23 M HA -0.110 4.374 4.480 0.007 0.000 0.260 23 M C 2.327 178.592 176.300 -0.059 0.000 1.068 23 M CA 1.586 57.049 55.300 0.271 0.000 1.109 23 M CB -1.121 31.676 32.600 0.329 0.000 1.342 23 M HN 0.387 nan 8.290 nan 0.000 0.405 24 E N 0.492 120.429 120.200 -0.438 0.000 2.047 24 E HA -0.153 4.201 4.350 0.007 0.000 0.191 24 E C 2.039 178.458 176.600 -0.301 0.000 0.987 24 E CA 1.102 56.921 56.400 -0.969 0.000 0.799 24 E CB -0.025 29.182 29.700 -0.822 0.000 0.752 24 E HN 0.480 nan 8.360 nan 0.000 0.449 25 I N 0.189 120.721 120.570 -0.064 0.000 2.179 25 I HA -0.279 3.895 4.170 0.007 0.000 0.242 25 I C 2.582 178.856 176.117 0.262 0.000 1.088 25 I CA 1.537 62.882 61.300 0.075 0.000 1.357 25 I CB -0.487 37.578 38.000 0.109 0.000 1.051 25 I HN 0.311 nan 8.210 nan 0.000 0.409 26 H N -0.333 118.864 119.070 0.212 0.000 2.352 26 H HA -0.259 4.300 4.556 0.005 0.000 0.299 26 H C 2.440 178.074 175.328 0.511 0.000 1.097 26 H CA 1.850 58.114 56.048 0.360 0.000 1.311 26 H CB 0.080 30.160 29.762 0.530 0.000 1.377 26 H HN 0.404 nan 8.280 nan 0.000 0.504 27 H N -0.441 118.809 119.070 0.301 0.000 2.284 27 H HA -0.102 4.458 4.556 0.006 0.000 0.304 27 H C 2.271 177.678 175.328 0.131 0.000 1.069 27 H CA 1.911 58.056 56.048 0.162 0.000 1.327 27 H CB 0.048 29.717 29.762 -0.155 0.000 1.387 27 H HN 0.504 nan 8.280 nan 0.000 0.498 28 T N -1.452 113.086 114.554 -0.027 0.000 3.023 28 T HA 0.028 4.381 4.350 0.007 0.000 0.266 28 T C 1.582 176.215 174.700 -0.112 0.000 1.093 28 T CA 0.408 62.420 62.100 -0.146 0.000 1.129 28 T CB 0.274 69.098 68.868 -0.073 0.000 0.899 28 T HN 0.135 nan 8.240 nan 0.000 0.491 29 K N 0.534 120.898 120.400 -0.060 0.000 2.324 29 K HA 0.253 4.577 4.320 0.007 0.000 0.222 29 K C 2.194 178.637 176.600 -0.261 0.000 1.107 29 K CA 0.827 57.009 56.287 -0.175 0.000 0.873 29 K CB -0.830 31.535 32.500 -0.225 0.000 1.270 29 K HN 0.378 nan 8.250 nan 0.000 0.456 30 H N 0.398 119.365 119.070 -0.172 0.000 2.293 30 H HA -0.049 4.510 4.556 0.006 0.000 0.300 30 H C 2.178 177.301 175.328 -0.343 0.000 1.082 30 H CA 2.147 57.976 56.048 -0.366 0.000 1.308 30 H CB -0.359 29.111 29.762 -0.486 0.000 1.375 30 H HN 0.428 nan 8.280 nan 0.000 0.495 31 H N -0.180 118.854 119.070 -0.060 0.000 2.357 31 H HA -0.178 4.381 4.556 0.006 0.000 0.301 31 H C 2.282 177.601 175.328 -0.016 0.000 1.082 31 H CA 1.007 57.063 56.048 0.013 0.000 1.342 31 H CB 0.359 30.305 29.762 0.306 0.000 1.389 31 H HN 0.257 nan 8.280 nan 0.000 0.511 32 Q N 0.312 120.087 119.800 -0.042 0.000 2.096 32 Q HA -0.130 4.214 4.340 0.007 0.000 0.204 32 Q C 2.207 178.134 176.000 -0.121 0.000 0.982 32 Q CA 2.463 58.180 55.803 -0.144 0.000 0.850 32 Q CB -0.374 28.260 28.738 -0.173 0.000 0.901 32 Q HN 0.366 nan 8.270 nan 0.000 0.422 33 T N -0.145 114.290 114.554 -0.199 0.000 2.788 33 T HA -0.142 4.211 4.350 0.007 0.000 0.268 33 T C 1.112 175.723 174.700 -0.147 0.000 1.044 33 T CA 1.449 63.410 62.100 -0.233 0.000 1.139 33 T CB -0.414 68.227 68.868 -0.378 0.000 0.867 33 T HN 0.339 nan 8.240 nan 0.000 0.454 34 Y N 1.056 121.366 120.300 0.016 0.000 2.181 34 Y HA -0.074 4.479 4.550 0.006 0.000 0.288 34 Y C 2.579 178.525 175.900 0.076 0.000 1.146 34 Y CA -0.199 57.942 58.100 0.070 0.000 1.164 34 Y CB -1.244 37.285 38.460 0.115 0.000 0.982 34 Y HN 0.008 nan 8.280 nan 0.000 0.515 35 V N 0.636 120.644 119.914 0.156 0.000 2.287 35 V HA -0.330 3.794 4.120 0.007 0.000 0.248 35 V C 2.031 178.153 176.094 0.048 0.000 1.053 35 V CA 2.163 64.462 62.300 -0.003 0.000 1.027 35 V CB -0.625 31.087 31.823 -0.184 0.000 0.646 35 V HN 0.432 nan 8.190 nan 0.000 0.447 36 N N 0.651 119.355 118.700 0.007 0.000 2.084 36 N HA -0.125 4.619 4.740 0.007 0.000 0.190 36 N C 1.661 177.184 175.510 0.022 0.000 1.030 36 N CA 1.466 54.512 53.050 -0.006 0.000 0.849 36 N CB -0.597 37.867 38.487 -0.039 0.000 1.012 36 N HN 0.455 nan 8.380 nan 0.000 0.423 37 N N 0.798 119.529 118.700 0.050 0.000 2.270 37 N HA 0.032 4.776 4.740 0.007 0.000 0.181 37 N C 1.597 177.163 175.510 0.092 0.000 1.016 37 N CA 0.879 53.968 53.050 0.066 0.000 0.870 37 N CB -0.355 38.183 38.487 0.085 0.000 0.979 37 N HN 0.214 nan 8.380 nan 0.000 0.431 38 A N 1.549 124.459 122.820 0.151 0.000 1.877 38 A HA -0.141 4.183 4.320 0.007 0.000 0.216 38 A C 2.050 179.658 177.584 0.040 0.000 1.186 38 A CA 1.388 53.527 52.037 0.170 0.000 0.620 38 A CB -0.536 18.699 19.000 0.392 0.000 0.822 38 A HN 0.207 nan 8.150 nan 0.000 0.443 39 N N 0.391 119.094 118.700 0.005 0.000 2.149 39 N HA -0.119 4.625 4.740 0.007 0.000 0.188 39 N C 1.858 177.338 175.510 -0.051 0.000 1.019 39 N CA 1.546 54.543 53.050 -0.088 0.000 0.857 39 N CB -0.569 37.881 38.487 -0.061 0.000 0.997 39 N HN 0.479 nan 8.380 nan 0.000 0.426 40 A N 0.750 123.561 122.820 -0.015 0.000 1.902 40 A HA 0.023 4.346 4.320 0.007 0.000 0.217 40 A C 2.278 179.857 177.584 -0.008 0.000 1.181 40 A CA 1.885 53.916 52.037 -0.010 0.000 0.623 40 A CB -0.713 18.288 19.000 0.000 0.000 0.818 40 A HN 0.316 nan 8.150 nan 0.000 0.443 41 A N -0.944 121.876 122.820 0.000 0.000 2.066 41 A HA 0.200 4.524 4.320 0.007 0.000 0.218 41 A C 1.929 179.506 177.584 -0.012 0.000 1.157 41 A CA 1.052 53.090 52.037 0.001 0.000 0.670 41 A CB -0.361 18.648 19.000 0.015 0.000 0.804 41 A HN 0.447 nan 8.150 nan 0.000 0.453 42 L N -1.037 120.166 121.223 -0.033 0.000 2.567 42 L HA 0.029 4.373 4.340 0.007 0.000 0.225 42 L C 2.191 179.050 176.870 -0.019 0.000 1.119 42 L CA 0.675 55.494 54.840 -0.036 0.000 0.871 42 L CB -0.018 41.969 42.059 -0.120 0.000 1.036 42 L HN 0.448 nan 8.230 nan 0.000 0.459 43 E N 0.863 121.050 120.200 -0.022 0.000 2.118 43 E HA -0.233 4.121 4.350 0.007 0.000 0.195 43 E C 2.072 178.674 176.600 0.004 0.000 0.992 43 E CA 1.673 58.064 56.400 -0.014 0.000 0.804 43 E CB 0.041 29.733 29.700 -0.014 0.000 0.741 43 E HN 0.377 nan 8.360 nan 0.000 0.458 44 S N -0.746 114.963 115.700 0.015 0.000 2.593 44 S HA 0.108 4.582 4.470 0.007 0.000 0.217 44 S C 0.589 175.221 174.600 0.054 0.000 0.966 44 S CA -0.237 57.980 58.200 0.027 0.000 0.914 44 S CB -0.048 63.166 63.200 0.023 0.000 0.776 44 S HN 0.232 nan 8.310 nan 0.000 0.523 45 L N 1.917 123.184 121.223 0.074 0.000 2.637 45 L HA 0.394 4.738 4.340 0.007 0.000 0.241 45 L C -1.981 174.962 176.870 0.122 0.000 1.398 45 L CA -1.710 53.224 54.840 0.156 0.000 0.895 45 L CB 1.324 43.536 42.059 0.256 0.000 1.183 45 L HN 0.028 nan 8.230 nan 0.000 0.497 46 P HA -0.143 nan 4.420 nan 0.000 0.225 46 P C 0.658 177.945 177.300 -0.022 0.000 1.148 46 P CA 1.089 64.197 63.100 0.013 0.000 0.779 46 P CB 0.380 32.080 31.700 -0.001 0.000 0.780 47 E N -1.353 118.808 120.200 -0.065 0.000 2.358 47 E HA -0.027 4.327 4.350 0.007 0.000 0.195 47 E C 1.139 177.506 176.600 -0.387 0.000 1.010 47 E CA 0.902 57.156 56.400 -0.243 0.000 0.856 47 E CB -0.651 28.832 29.700 -0.362 0.000 0.795 47 E HN 0.320 nan 8.360 nan 0.000 0.504 48 F N -0.332 119.619 119.950 0.002 0.000 2.712 48 F HA 0.406 4.937 4.527 0.006 0.000 0.297 48 F C 2.095 177.894 175.800 -0.001 0.000 1.114 48 F CA 0.153 58.160 58.000 0.011 0.000 1.305 48 F CB -0.028 38.980 39.000 0.013 0.000 1.086 48 F HN 0.023 nan 8.300 nan 0.000 0.599 49 A N 0.282 123.173 122.820 0.118 0.000 2.067 49 A HA -0.125 4.199 4.320 0.007 0.000 0.219 49 A C 1.791 179.380 177.584 0.008 0.000 1.158 49 A CA 1.545 53.583 52.037 0.001 0.000 0.661 49 A CB -0.595 18.382 19.000 -0.037 0.000 0.801 49 A HN 0.336 nan 8.150 nan 0.000 0.452 50 N N -0.504 118.221 118.700 0.042 0.000 2.424 50 N HA 0.055 4.799 4.740 0.007 0.000 0.178 50 N C -0.179 175.392 175.510 0.101 0.000 1.060 50 N CA 0.135 53.217 53.050 0.053 0.000 0.901 50 N CB -0.085 38.416 38.487 0.023 0.000 0.979 50 N HN 0.277 nan 8.380 nan 0.000 0.451 51 L N 2.282 123.584 121.223 0.133 0.000 2.456 51 L HA 0.202 4.546 4.340 0.007 0.000 0.272 51 L C -1.872 175.132 176.870 0.224 0.000 1.189 51 L CA -1.334 53.601 54.840 0.158 0.000 0.846 51 L CB -0.346 41.820 42.059 0.178 0.000 1.111 51 L HN -0.097 nan 8.230 nan 0.000 0.475 52 P HA -0.057 nan 4.420 nan 0.000 0.265 52 P C 0.881 178.262 177.300 0.135 0.000 1.187 52 P CA 0.016 63.205 63.100 0.147 0.000 0.766 52 P CB 0.607 32.356 31.700 0.082 0.000 0.820 53 V N 3.059 122.991 119.914 0.030 0.000 2.469 53 V HA -0.274 3.850 4.120 0.007 0.000 0.251 53 V C 1.464 177.519 176.094 -0.066 0.000 1.064 53 V CA 2.183 64.428 62.300 -0.092 0.000 1.066 53 V CB -0.879 30.611 31.823 -0.554 0.000 0.667 53 V HN 0.550 nan 8.190 nan 0.000 0.461 54 E N -0.055 120.098 120.200 -0.079 0.000 2.274 54 E HA -0.183 4.171 4.350 0.007 0.000 0.194 54 E C 2.019 178.614 176.600 -0.008 0.000 0.996 54 E CA 1.241 57.601 56.400 -0.067 0.000 0.840 54 E CB -0.191 29.475 29.700 -0.056 0.000 0.772 54 E HN 0.806 nan 8.360 nan 0.000 0.491 55 E N 0.460 120.680 120.200 0.034 0.000 2.140 55 E HA -0.042 4.312 4.350 0.007 0.000 0.191 55 E C 1.866 178.515 176.600 0.082 0.000 0.973 55 E CA 0.074 56.509 56.400 0.058 0.000 0.829 55 E CB 0.064 29.807 29.700 0.072 0.000 0.781 55 E HN 0.212 nan 8.360 nan 0.000 0.466 56 L N 2.295 123.589 121.223 0.118 0.000 2.042 56 L HA -0.162 4.181 4.340 0.007 0.000 0.210 56 L C 2.274 179.193 176.870 0.081 0.000 1.076 56 L CA 1.784 56.715 54.840 0.153 0.000 0.749 56 L CB -0.729 41.465 42.059 0.225 0.000 0.893 56 L HN 0.373 nan 8.230 nan 0.000 0.432 57 I N -2.573 118.018 120.570 0.035 0.000 3.291 57 I HA -0.104 4.069 4.170 0.007 0.000 0.279 57 I C 1.936 178.042 176.117 -0.018 0.000 1.294 57 I CA 1.088 62.382 61.300 -0.010 0.000 1.428 57 I CB -0.771 37.192 38.000 -0.061 0.000 1.070 57 I HN 0.250 nan 8.210 nan 0.000 0.478 58 T N -2.369 112.187 114.554 0.004 0.000 3.129 58 T HA 0.188 4.542 4.350 0.007 0.000 0.251 58 T C 1.122 175.839 174.700 0.028 0.000 1.117 58 T CA 0.125 62.229 62.100 0.007 0.000 1.034 58 T CB -0.145 68.732 68.868 0.015 0.000 0.968 58 T HN 0.406 nan 8.240 nan 0.000 0.526 59 K N 0.070 120.498 120.400 0.046 0.000 2.592 59 K HA 0.479 4.803 4.320 0.007 0.000 0.203 59 K C 1.047 177.669 176.600 0.037 0.000 1.070 59 K CA -0.147 56.185 56.287 0.075 0.000 1.062 59 K CB 0.324 32.917 32.500 0.155 0.000 0.814 59 K HN 0.209 nan 8.250 nan 0.000 0.502 60 L N 0.439 121.660 121.223 -0.004 0.000 2.201 60 L HA -0.167 4.177 4.340 0.007 0.000 0.212 60 L C 1.576 178.417 176.870 -0.048 0.000 1.105 60 L CA 0.944 55.755 54.840 -0.049 0.000 0.775 60 L CB -0.150 41.888 42.059 -0.036 0.000 0.913 60 L HN 0.265 nan 8.230 nan 0.000 0.440 61 D N 0.122 120.516 120.400 -0.010 0.000 2.265 61 D HA -0.199 4.445 4.640 0.007 0.000 0.208 61 D C 2.116 178.423 176.300 0.012 0.000 0.977 61 D CA 1.149 55.150 54.000 0.002 0.000 0.871 61 D CB 0.103 40.913 40.800 0.016 0.000 0.925 61 D HN 0.451 nan 8.370 nan 0.000 0.485 62 Q N -0.654 119.165 119.800 0.031 0.000 2.424 62 Q HA 0.120 4.464 4.340 0.007 0.000 0.204 62 Q C 0.598 176.625 176.000 0.045 0.000 0.933 62 Q CA -0.090 55.779 55.803 0.109 0.000 0.929 62 Q CB 0.642 29.541 28.738 0.267 0.000 1.037 62 Q HN 0.271 nan 8.270 nan 0.000 0.511 63 L N 1.748 122.858 121.223 -0.188 0.000 2.464 63 L HA 0.164 4.508 4.340 0.007 0.000 0.264 63 L C -1.961 174.838 176.870 -0.119 0.000 1.199 63 L CA -1.953 52.676 54.840 -0.351 0.000 0.818 63 L CB -0.190 41.631 42.059 -0.397 0.000 1.102 63 L HN -0.084 nan 8.230 nan 0.000 0.473 64 P HA -0.002 nan 4.420 nan 0.000 0.267 64 P C 0.077 177.356 177.300 -0.036 0.000 1.200 64 P CA -0.038 63.047 63.100 -0.025 0.000 0.772 64 P CB 0.735 32.431 31.700 -0.006 0.000 0.855 65 A N 3.350 126.161 122.820 -0.014 0.000 1.927 65 A HA -0.244 4.080 4.320 0.007 0.000 0.220 65 A C 1.586 179.163 177.584 -0.013 0.000 1.185 65 A CA 2.299 54.329 52.037 -0.011 0.000 0.639 65 A CB -1.258 17.741 19.000 -0.001 0.000 0.820 65 A HN 0.691 nan 8.150 nan 0.000 0.451 66 D N -1.605 118.789 120.400 -0.010 0.000 2.349 66 D HA -0.018 4.626 4.640 0.007 0.000 0.224 66 D C 1.154 177.447 176.300 -0.013 0.000 1.029 66 D CA 0.548 54.544 54.000 -0.006 0.000 0.879 66 D CB -0.031 40.770 40.800 0.000 0.000 0.906 66 D HN 0.313 nan 8.370 nan 0.000 0.528 67 K N 0.220 120.601 120.400 -0.032 0.000 2.360 67 K HA 0.071 4.395 4.320 0.007 0.000 0.196 67 K C 1.744 178.312 176.600 -0.053 0.000 1.049 67 K CA -0.052 56.206 56.287 -0.048 0.000 1.049 67 K CB 0.676 33.122 32.500 -0.090 0.000 0.881 67 K HN 0.196 nan 8.250 nan 0.000 0.542 68 K N 1.221 121.592 120.400 -0.047 0.000 2.026 68 K HA -0.099 4.225 4.320 0.007 0.000 0.208 68 K C 1.630 178.221 176.600 -0.014 0.000 1.048 68 K CA 1.781 58.042 56.287 -0.043 0.000 0.929 68 K CB 0.083 32.564 32.500 -0.031 0.000 0.713 68 K HN -0.103 nan 8.250 nan 0.000 0.439 69 T N 0.637 115.193 114.554 0.003 0.000 2.770 69 T HA -0.110 4.244 4.350 0.007 0.000 0.263 69 T C 1.749 176.473 174.700 0.040 0.000 1.039 69 T CA 1.217 63.332 62.100 0.025 0.000 1.142 69 T CB -0.177 68.710 68.868 0.031 0.000 0.868 69 T HN 0.129 nan 8.240 nan 0.000 0.435 70 V N 0.996 120.932 119.914 0.036 0.000 2.490 70 V HA -0.056 4.068 4.120 0.007 0.000 0.250 70 V C 2.104 178.237 176.094 0.065 0.000 1.061 70 V CA 1.572 63.906 62.300 0.056 0.000 1.064 70 V CB -0.392 31.457 31.823 0.044 0.000 0.670 70 V HN 0.458 nan 8.190 nan 0.000 0.461 71 L N -0.472 120.773 121.223 0.037 0.000 2.249 71 L HA 0.029 4.373 4.340 0.007 0.000 0.207 71 L C 2.661 179.558 176.870 0.046 0.000 1.090 71 L CA 1.386 56.256 54.840 0.049 0.000 0.802 71 L CB -0.557 41.506 42.059 0.008 0.000 0.947 71 L HN 0.291 nan 8.230 nan 0.000 0.453 72 R N 0.584 121.098 120.500 0.024 0.000 2.096 72 R HA -0.209 4.135 4.340 0.007 0.000 0.240 72 R C 1.987 178.306 176.300 0.032 0.000 1.139 72 R CA 2.094 58.205 56.100 0.019 0.000 0.952 72 R CB -0.141 30.170 30.300 0.019 0.000 0.854 72 R HN 0.357 nan 8.270 nan 0.000 0.436 73 N N 0.389 119.127 118.700 0.064 0.000 2.106 73 N HA -0.108 4.636 4.740 0.007 0.000 0.188 73 N C 1.272 176.806 175.510 0.040 0.000 1.029 73 N CA 1.398 54.500 53.050 0.087 0.000 0.848 73 N CB -0.374 38.203 38.487 0.150 0.000 1.007 73 N HN 0.372 nan 8.380 nan 0.000 0.423 74 N N 0.440 119.202 118.700 0.103 0.000 2.368 74 N HA 0.096 4.840 4.740 0.007 0.000 0.178 74 N C 1.595 177.196 175.510 0.152 0.000 1.021 74 N CA 0.618 53.771 53.050 0.171 0.000 0.875 74 N CB 0.024 38.659 38.487 0.246 0.000 1.020 74 N HN 0.133 nan 8.380 nan 0.000 0.433 75 A N 1.157 124.072 122.820 0.157 0.000 1.930 75 A HA 0.026 4.350 4.320 0.007 0.000 0.217 75 A C 2.313 179.898 177.584 0.001 0.000 1.175 75 A CA 1.842 53.972 52.037 0.155 0.000 0.627 75 A CB -1.142 17.973 19.000 0.191 0.000 0.815 75 A HN 0.329 nan 8.150 nan 0.000 0.443 76 G N -0.347 108.422 108.800 -0.051 0.000 2.446 76 G HA2 -0.039 3.925 3.960 0.007 0.000 0.217 76 G HA3 -0.039 3.925 3.960 0.007 0.000 0.217 76 G C 1.554 176.314 174.900 -0.234 0.000 1.168 76 G CA 1.318 46.332 45.100 -0.143 0.000 0.771 76 G HN 0.709 nan 8.290 nan 0.000 0.551 77 G N -0.126 108.477 108.800 -0.329 0.000 2.418 77 G HA2 -0.279 3.685 3.960 0.007 0.000 0.217 77 G HA3 -0.279 3.685 3.960 0.007 0.000 0.217 77 G C 1.651 176.482 174.900 -0.114 0.000 1.158 77 G CA 1.463 46.207 45.100 -0.594 0.000 0.771 77 G HN 0.552 nan 8.290 nan 0.000 0.545 78 H N 1.337 120.358 119.070 -0.081 0.000 2.357 78 H HA 0.166 4.726 4.556 0.006 0.000 0.301 78 H C 2.648 177.933 175.328 -0.073 0.000 1.082 78 H CA 1.688 57.769 56.048 0.055 0.000 1.342 78 H CB -0.516 29.265 29.762 0.033 0.000 1.389 78 H HN 0.261 nan 8.280 nan 0.000 0.511 79 A N 0.728 123.386 122.820 -0.271 0.000 1.877 79 A HA -0.208 4.116 4.320 0.007 0.000 0.216 79 A C 2.291 179.667 177.584 -0.347 0.000 1.186 79 A CA 1.760 53.587 52.037 -0.350 0.000 0.620 79 A CB -0.452 18.373 19.000 -0.291 0.000 0.822 79 A HN 0.540 nan 8.150 nan 0.000 0.443 80 N N -0.496 117.939 118.700 -0.442 0.000 2.142 80 N HA -0.124 4.620 4.740 0.007 0.000 0.186 80 N C 1.519 176.609 175.510 -0.699 0.000 1.023 80 N CA 1.777 54.373 53.050 -0.755 0.000 0.852 80 N CB -0.683 36.980 38.487 -1.374 0.000 0.998 80 N HN 0.724 nan 8.380 nan 0.000 0.424 81 H N 0.039 118.810 119.070 -0.499 0.000 2.389 81 H HA 0.145 4.704 4.556 0.006 0.000 0.299 81 H C 2.109 177.075 175.328 -0.603 0.000 1.081 81 H CA 1.337 57.007 56.048 -0.630 0.000 1.345 81 H CB -0.048 29.156 29.762 -0.930 0.000 1.393 81 H HN 0.106 nan 8.280 nan 0.000 0.520 82 S N 0.332 115.943 115.700 -0.149 0.000 2.368 82 S HA -0.149 4.325 4.470 0.007 0.000 0.225 82 S C 2.159 176.786 174.600 0.044 0.000 1.030 82 S CA 1.115 59.388 58.200 0.122 0.000 0.999 82 S CB -0.341 62.883 63.200 0.039 0.000 0.844 82 S HN 0.346 nan 8.310 nan 0.000 0.459 83 L N 0.226 121.414 121.223 -0.058 0.000 2.017 83 L HA -0.093 4.251 4.340 0.007 0.000 0.208 83 L C 2.202 179.134 176.870 0.103 0.000 1.073 83 L CA 1.505 56.354 54.840 0.014 0.000 0.745 83 L CB -0.353 41.695 42.059 -0.017 0.000 0.894 83 L HN 0.234 nan 8.230 nan 0.000 0.432 84 F N 0.131 119.980 119.950 -0.169 0.000 2.091 84 F HA -0.262 4.269 4.527 0.007 0.000 0.299 84 F C 1.907 177.730 175.800 0.039 0.000 1.103 84 F CA 1.732 59.666 58.000 -0.110 0.000 1.228 84 F CB -0.844 37.981 39.000 -0.292 0.000 0.984 84 F HN 0.169 nan 8.300 nan 0.000 0.477 85 W N 0.477 121.917 121.300 0.234 0.000 2.358 85 W HA -0.158 4.507 4.660 0.009 0.000 0.303 85 W C 2.385 178.968 176.519 0.106 0.000 1.208 85 W CA 0.936 58.362 57.345 0.136 0.000 1.274 85 W CB -0.608 28.915 29.460 0.104 0.000 1.138 85 W HN -0.138 nan 8.180 nan 0.000 0.515 86 K N -0.098 120.472 120.400 0.284 0.000 2.283 86 K HA -0.029 4.295 4.320 0.007 0.000 0.202 86 K C 2.044 178.734 176.600 0.150 0.000 1.048 86 K CA 1.067 57.465 56.287 0.185 0.000 0.948 86 K CB -0.488 32.098 32.500 0.143 0.000 0.742 86 K HN 0.215 nan 8.250 nan 0.000 0.458 87 G N 0.566 109.443 108.800 0.127 0.000 3.141 87 G HA2 0.151 4.115 3.960 0.007 0.000 0.218 87 G HA3 0.151 4.115 3.960 0.007 0.000 0.218 87 G C 0.063 174.947 174.900 -0.028 0.000 1.170 87 G CA -0.156 44.985 45.100 0.068 0.000 0.769 87 G HN -0.002 nan 8.290 nan 0.000 0.546 88 L N -0.101 121.123 121.223 0.000 0.000 2.365 88 L HA 0.721 5.065 4.340 0.007 0.000 0.273 88 L C -0.325 176.500 176.870 -0.075 0.000 1.000 88 L CA -0.886 53.882 54.840 -0.122 0.000 0.819 88 L CB 2.580 44.547 42.059 -0.153 0.000 1.284 88 L HN -0.059 nan 8.230 nan 0.000 0.418 89 K N 2.254 122.535 120.400 -0.199 0.000 2.610 89 K HA 0.326 4.650 4.320 0.007 0.000 0.267 89 K C -1.618 174.876 176.600 -0.176 0.000 0.943 89 K CA -0.809 55.390 56.287 -0.147 0.000 0.862 89 K CB 1.980 34.463 32.500 -0.028 0.000 1.376 89 K HN 0.449 nan 8.250 nan 0.000 0.412 90 K N 0.444 120.764 120.400 -0.133 0.000 2.126 90 K HA 0.403 4.727 4.320 0.007 0.000 0.257 90 K C 0.648 177.222 176.600 -0.043 0.000 1.007 90 K CA 0.642 56.876 56.287 -0.089 0.000 0.928 90 K CB 1.006 33.490 32.500 -0.026 0.000 1.013 90 K HN 0.847 nan 8.250 nan 0.000 0.473 91 G N 0.592 109.376 108.800 -0.026 0.000 2.157 91 G HA2 -0.279 3.685 3.960 0.007 0.000 0.248 91 G HA3 -0.279 3.685 3.960 0.007 0.000 0.248 91 G C 0.247 175.160 174.900 0.022 0.000 0.979 91 G CA 0.530 45.632 45.100 0.004 0.000 0.650 91 G HN 0.730 nan 8.290 nan 0.000 0.529 92 T N -1.509 113.065 114.554 0.033 0.000 2.874 92 T HA 0.652 5.006 4.350 0.007 0.000 0.281 92 T C -0.027 174.759 174.700 0.143 0.000 0.994 92 T CA 0.487 62.644 62.100 0.094 0.000 1.015 92 T CB 2.165 71.109 68.868 0.126 0.000 1.028 92 T HN 0.438 nan 8.240 nan 0.000 0.523 93 T N 2.835 117.463 114.554 0.123 0.000 2.840 93 T HA 0.418 4.772 4.350 0.007 0.000 0.287 93 T C -0.479 174.174 174.700 -0.079 0.000 0.991 93 T CA -0.702 61.417 62.100 0.030 0.000 0.964 93 T CB 1.159 70.016 68.868 -0.019 0.000 0.954 93 T HN 0.742 nan 8.240 nan 0.000 0.438 94 L N 5.345 126.324 121.223 -0.406 0.000 2.513 94 L HA 0.362 4.706 4.340 0.007 0.000 0.272 94 L C 0.188 176.822 176.870 -0.394 0.000 1.187 94 L CA 0.888 55.285 54.840 -0.737 0.000 0.895 94 L CB -0.355 40.842 42.059 -1.437 0.000 1.147 94 L HN 0.842 nan 8.230 nan 0.000 0.483 95 Q N 3.816 123.454 119.800 -0.270 0.000 2.737 95 Q HA 0.716 5.060 4.340 0.007 0.000 0.307 95 Q C 0.141 176.071 176.000 -0.116 0.000 0.905 95 Q CA -0.688 55.017 55.803 -0.165 0.000 0.753 95 Q CB 0.575 29.256 28.738 -0.096 0.000 1.463 95 Q HN 1.010 nan 8.270 nan 0.000 0.455 96 G N 1.033 109.790 108.800 -0.072 0.000 2.564 96 G HA2 -0.323 3.641 3.960 0.007 0.000 0.273 96 G HA3 -0.323 3.641 3.960 0.007 0.000 0.273 96 G C 0.054 174.944 174.900 -0.016 0.000 1.242 96 G CA 0.593 45.678 45.100 -0.025 0.000 0.951 96 G HN 0.780 nan 8.290 nan 0.000 0.564 97 D N -0.386 120.047 120.400 0.055 0.000 2.123 97 D HA -0.063 4.581 4.640 0.007 0.000 0.196 97 D C 2.552 178.888 176.300 0.060 0.000 0.992 97 D CA 1.532 55.613 54.000 0.135 0.000 0.833 97 D CB -0.176 40.786 40.800 0.269 0.000 0.954 97 D HN 0.321 nan 8.370 nan 0.000 0.455 98 L N 1.308 122.493 121.223 -0.064 0.000 2.027 98 L HA -0.116 4.228 4.340 0.007 0.000 0.206 98 L C 2.107 178.731 176.870 -0.411 0.000 1.074 98 L CA 1.774 56.336 54.840 -0.464 0.000 0.745 98 L CB -0.501 41.364 42.059 -0.324 0.000 0.898 98 L HN -0.152 nan 8.230 nan 0.000 0.433 99 K N -0.633 119.578 120.400 -0.314 0.000 2.032 99 K HA -0.207 4.117 4.320 0.007 0.000 0.209 99 K C 1.979 178.448 176.600 -0.219 0.000 1.048 99 K CA 1.596 57.689 56.287 -0.323 0.000 0.927 99 K CB -0.301 32.032 32.500 -0.278 0.000 0.712 99 K HN 0.462 nan 8.250 nan 0.000 0.441 100 A N 0.705 123.441 122.820 -0.140 0.000 1.933 100 A HA -0.076 4.248 4.320 0.007 0.000 0.218 100 A C 2.258 179.804 177.584 -0.063 0.000 1.175 100 A CA 1.794 53.786 52.037 -0.076 0.000 0.628 100 A CB -0.660 18.324 19.000 -0.026 0.000 0.814 100 A HN 0.497 nan 8.150 nan 0.000 0.444 101 A N -0.176 122.585 122.820 -0.100 0.000 1.929 101 A HA 0.015 4.339 4.320 0.007 0.000 0.216 101 A C 2.087 179.628 177.584 -0.071 0.000 1.176 101 A CA 1.281 53.278 52.037 -0.067 0.000 0.628 101 A CB -0.512 18.416 19.000 -0.121 0.000 0.816 101 A HN 0.474 nan 8.150 nan 0.000 0.444 102 I N -0.356 120.127 120.570 -0.146 0.000 2.226 102 I HA -0.269 3.905 4.170 0.007 0.000 0.245 102 I C 2.465 178.646 176.117 0.107 0.000 1.100 102 I CA 1.649 62.940 61.300 -0.016 0.000 1.374 102 I CB -0.391 37.402 38.000 -0.346 0.000 1.057 102 I HN 0.431 nan 8.210 nan 0.000 0.413 103 E N 0.270 120.464 120.200 -0.010 0.000 2.106 103 E HA -0.245 4.109 4.350 0.007 0.000 0.192 103 E C 2.268 178.890 176.600 0.038 0.000 0.984 103 E CA 0.773 57.186 56.400 0.021 0.000 0.806 103 E CB -0.116 29.566 29.700 -0.030 0.000 0.750 103 E HN 0.341 nan 8.360 nan 0.000 0.458 104 R N 0.909 121.417 120.500 0.013 0.000 2.073 104 R HA -0.163 4.181 4.340 0.007 0.000 0.234 104 R C 1.048 177.335 176.300 -0.023 0.000 1.134 104 R CA 1.818 57.918 56.100 0.001 0.000 0.952 104 R CB 0.086 30.387 30.300 0.001 0.000 0.850 104 R HN 0.075 nan 8.270 nan 0.000 0.433 105 D N -1.115 119.251 120.400 -0.056 0.000 2.346 105 D HA -0.015 4.629 4.640 0.007 0.000 0.206 105 D C 0.763 176.796 176.300 -0.445 0.000 1.001 105 D CA 0.790 54.635 54.000 -0.258 0.000 0.871 105 D CB 0.258 40.841 40.800 -0.362 0.000 0.943 105 D HN 0.256 nan 8.370 nan 0.000 0.518 106 F N -0.993 118.989 119.950 0.053 0.000 2.706 106 F HA 0.322 4.853 4.527 0.007 0.000 0.313 106 F C 1.937 177.771 175.800 0.057 0.000 1.096 106 F CA 0.160 58.212 58.000 0.087 0.000 1.219 106 F CB 1.057 40.157 39.000 0.167 0.000 1.051 106 F HN 0.012 nan 8.300 nan 0.000 0.568 107 G N 0.630 109.526 108.800 0.160 0.000 2.383 107 G HA2 -0.241 3.723 3.960 0.007 0.000 0.229 107 G HA3 -0.241 3.723 3.960 0.007 0.000 0.229 107 G C 0.318 175.266 174.900 0.080 0.000 1.089 107 G CA 0.235 45.392 45.100 0.096 0.000 0.640 107 G HN 0.806 nan 8.290 nan 0.000 0.510 108 S N -1.955 113.813 115.700 0.112 0.000 2.587 108 S HA 0.617 5.091 4.470 0.007 0.000 0.269 108 S C 0.678 175.309 174.600 0.052 0.000 1.154 108 S CA 0.328 58.557 58.200 0.049 0.000 0.824 108 S CB 1.475 64.687 63.200 0.019 0.000 1.118 108 S HN 1.040 nan 8.310 nan 0.000 0.462 109 V N 1.249 121.145 119.914 -0.030 0.000 2.343 109 V HA -0.129 3.995 4.120 0.007 0.000 0.247 109 V C 2.106 178.175 176.094 -0.042 0.000 1.051 109 V CA 2.331 64.598 62.300 -0.055 0.000 1.036 109 V CB -0.906 30.811 31.823 -0.176 0.000 0.654 109 V HN 0.913 nan 8.190 nan 0.000 0.451 110 D N 0.176 120.528 120.400 -0.080 0.000 2.144 110 D HA -0.131 4.513 4.640 0.007 0.000 0.199 110 D C 2.063 178.318 176.300 -0.075 0.000 0.984 110 D CA 1.050 54.982 54.000 -0.113 0.000 0.834 110 D CB -0.383 40.364 40.800 -0.088 0.000 0.955 110 D HN 0.381 nan 8.370 nan 0.000 0.465 111 N N 0.346 119.048 118.700 0.004 0.000 2.084 111 N HA -0.156 4.588 4.740 0.007 0.000 0.190 111 N C 1.653 177.173 175.510 0.016 0.000 1.030 111 N CA 0.454 53.535 53.050 0.051 0.000 0.849 111 N CB -0.682 37.889 38.487 0.140 0.000 1.012 111 N HN 0.230 nan 8.380 nan 0.000 0.423 112 F N 2.173 122.029 119.950 -0.156 0.000 2.095 112 F HA -0.157 4.374 4.527 0.006 0.000 0.298 112 F C 1.905 177.577 175.800 -0.213 0.000 1.104 112 F CA 1.559 59.267 58.000 -0.486 0.000 1.232 112 F CB -0.262 38.315 39.000 -0.704 0.000 0.987 112 F HN -0.090 nan 8.300 nan 0.000 0.475 113 K N 0.359 120.336 120.400 -0.705 0.000 2.097 113 K HA -0.123 4.201 4.320 0.007 0.000 0.206 113 K C 2.343 178.820 176.600 -0.205 0.000 1.049 113 K CA 1.242 57.107 56.287 -0.703 0.000 0.933 113 K CB -0.605 31.415 32.500 -0.801 0.000 0.717 113 K HN 0.409 nan 8.250 nan 0.000 0.442 114 A N 1.415 124.144 122.820 -0.152 0.000 1.930 114 A HA -0.212 4.112 4.320 0.007 0.000 0.217 114 A C 2.052 179.628 177.584 -0.014 0.000 1.175 114 A CA 1.558 53.575 52.037 -0.034 0.000 0.627 114 A CB -0.354 18.633 19.000 -0.021 0.000 0.815 114 A HN 0.392 nan 8.150 nan 0.000 0.443 115 E N -1.410 118.761 120.200 -0.048 0.000 2.072 115 E HA -0.166 4.188 4.350 0.007 0.000 0.191 115 E C 1.733 178.333 176.600 -0.001 0.000 0.985 115 E CA 1.081 57.488 56.400 0.011 0.000 0.801 115 E CB -0.247 29.510 29.700 0.095 0.000 0.750 115 E HN 0.584 nan 8.360 nan 0.000 0.452 116 F N 1.829 121.643 119.950 -0.226 0.000 2.102 116 F HA -0.145 4.385 4.527 0.006 0.000 0.298 116 F C 2.034 177.795 175.800 -0.065 0.000 1.105 116 F CA 1.777 59.696 58.000 -0.135 0.000 1.239 116 F CB 0.034 38.903 39.000 -0.218 0.000 0.991 116 F HN 0.027 nan 8.300 nan 0.000 0.474 117 E N 0.020 120.320 120.200 0.168 0.000 2.077 117 E HA -0.275 4.079 4.350 0.007 0.000 0.193 117 E C 2.192 178.745 176.600 -0.078 0.000 0.989 117 E CA 1.329 57.765 56.400 0.060 0.000 0.800 117 E CB -0.245 29.558 29.700 0.171 0.000 0.746 117 E HN 0.382 nan 8.360 nan 0.000 0.452 118 K N 0.677 121.047 120.400 -0.050 0.000 2.057 118 K HA -0.153 4.171 4.320 0.007 0.000 0.207 118 K C 2.124 178.660 176.600 -0.106 0.000 1.049 118 K CA 1.184 57.437 56.287 -0.058 0.000 0.931 118 K CB -0.084 32.405 32.500 -0.019 0.000 0.714 118 K HN 0.069 nan 8.250 nan 0.000 0.440 119 A N 0.901 123.627 122.820 -0.156 0.000 1.898 119 A HA -0.074 4.250 4.320 0.007 0.000 0.216 119 A C 2.288 179.704 177.584 -0.280 0.000 1.181 119 A CA 1.770 53.694 52.037 -0.189 0.000 0.620 119 A CB -0.705 18.175 19.000 -0.201 0.000 0.819 119 A HN 0.467 nan 8.150 nan 0.000 0.442 120 A N -0.286 122.276 122.820 -0.430 0.000 1.930 120 A HA 0.219 4.542 4.320 0.007 0.000 0.217 120 A C 2.426 179.833 177.584 -0.296 0.000 1.175 120 A CA 1.907 53.668 52.037 -0.459 0.000 0.627 120 A CB -0.814 17.834 19.000 -0.586 0.000 0.815 120 A HN 1.004 nan 8.150 nan 0.000 0.443 121 A N -0.068 122.622 122.820 -0.217 0.000 2.016 121 A HA 0.048 4.372 4.320 0.007 0.000 0.217 121 A C 2.272 179.799 177.584 -0.094 0.000 1.162 121 A CA 1.808 53.754 52.037 -0.153 0.000 0.662 121 A CB -0.564 18.372 19.000 -0.107 0.000 0.812 121 A HN 0.959 nan 8.150 nan 0.000 0.450 122 S N -1.162 114.489 115.700 -0.081 0.000 2.575 122 S HA 0.156 4.630 4.470 0.007 0.000 0.215 122 S C 0.872 175.472 174.600 -0.000 0.000 0.966 122 S CA -0.153 58.034 58.200 -0.022 0.000 0.911 122 S CB -0.225 62.962 63.200 -0.023 0.000 0.780 122 S HN 0.315 nan 8.310 nan 0.000 0.514 123 R N 2.021 122.488 120.500 -0.055 0.000 2.387 123 R HA 0.313 4.657 4.340 0.007 0.000 0.321 123 R C -1.019 175.259 176.300 -0.037 0.000 1.174 123 R CA -1.437 54.632 56.100 -0.051 0.000 1.002 123 R CB -1.693 28.532 30.300 -0.124 0.000 1.028 123 R HN 0.348 nan 8.270 nan 0.000 0.482 124 F N 4.606 124.494 119.950 -0.103 0.000 2.427 124 F HA 0.475 5.007 4.527 0.007 0.000 0.352 124 F C 1.246 176.967 175.800 -0.132 0.000 1.100 124 F CA 1.442 59.380 58.000 -0.103 0.000 1.191 124 F CB 0.725 39.679 39.000 -0.076 0.000 1.128 124 F HN 0.857 nan 8.300 nan 0.000 0.533 125 G N 3.297 111.610 108.800 -0.813 0.000 2.512 125 G HA2 -0.187 3.777 3.960 0.007 0.000 0.240 125 G HA3 -0.187 3.777 3.960 0.007 0.000 0.240 125 G C -0.725 173.855 174.900 -0.534 0.000 1.246 125 G CA -0.391 44.348 45.100 -0.600 0.000 0.919 125 G HN 0.841 nan 8.290 nan 0.000 0.577 126 S N 0.531 115.852 115.700 -0.631 0.000 2.585 126 S HA 0.802 5.276 4.470 0.007 0.000 0.277 126 S C 0.755 174.964 174.600 -0.651 0.000 1.241 126 S CA 0.931 58.522 58.200 -1.015 0.000 1.041 126 S CB 1.169 63.226 63.200 -1.905 0.000 0.987 126 S HN 2.258 nan 8.310 nan 0.000 0.512 127 G N 0.674 109.161 108.800 -0.522 0.000 2.360 127 G HA2 0.415 4.379 3.960 0.007 0.000 0.276 127 G HA3 0.415 4.379 3.960 0.007 0.000 0.276 127 G C -2.612 172.202 174.900 -0.143 0.000 1.256 127 G CA -0.870 44.224 45.100 -0.011 0.000 0.890 127 G HN 0.559 nan 8.290 nan 0.000 0.486 128 W N -0.137 121.061 121.300 -0.170 0.000 3.127 128 W HA 0.756 5.420 4.660 0.007 0.000 0.330 128 W C 0.042 176.161 176.519 -0.667 0.000 1.187 128 W CA -0.116 56.913 57.345 -0.525 0.000 1.198 128 W CB 2.462 31.495 29.460 -0.711 0.000 1.408 128 W HN 0.948 nan 8.180 nan 0.000 0.529 129 A N 1.817 124.241 122.820 -0.660 0.000 2.337 129 A HA 0.921 5.245 4.320 0.007 0.000 0.329 129 A C -1.938 175.310 177.584 -0.561 0.000 1.146 129 A CA -0.534 51.122 52.037 -0.635 0.000 0.800 129 A CB 0.632 19.088 19.000 -0.908 0.000 1.220 129 A HN 0.645 nan 8.150 nan 0.000 0.472 130 W N 0.963 122.330 121.300 0.112 0.000 2.936 130 W HA 0.561 5.226 4.660 0.007 0.000 0.338 130 W C -0.779 176.035 176.519 0.492 0.000 1.121 130 W CA -0.624 56.910 57.345 0.316 0.000 1.209 130 W CB 1.861 31.416 29.460 0.158 0.000 1.420 130 W HN 0.544 nan 8.180 nan 0.000 0.516 131 L N 4.810 126.495 121.223 0.770 0.000 2.257 131 L HA 0.724 5.068 4.340 0.007 0.000 0.290 131 L C -0.352 176.780 176.870 0.436 0.000 1.044 131 L CA -0.733 54.472 54.840 0.608 0.000 0.810 131 L CB 0.253 42.622 42.059 0.517 0.000 1.193 131 L HN 0.318 nan 8.230 nan 0.000 0.425 132 V N 3.136 123.278 119.914 0.379 0.000 2.919 132 V HA 0.639 4.763 4.120 0.007 0.000 0.316 132 V C -0.737 175.530 176.094 0.289 0.000 1.077 132 V CA -1.034 61.425 62.300 0.265 0.000 0.977 132 V CB 1.831 33.756 31.823 0.171 0.000 1.039 132 V HN 0.719 nan 8.190 nan 0.000 0.441 133 L N 2.955 124.362 121.223 0.307 0.000 2.272 133 L HA 0.574 4.918 4.340 0.007 0.000 0.289 133 L C 0.005 176.999 176.870 0.207 0.000 1.032 133 L CA -0.117 54.898 54.840 0.292 0.000 0.810 133 L CB 0.990 43.269 42.059 0.366 0.000 1.205 133 L HN 0.785 nan 8.230 nan 0.000 0.422 134 K N 4.849 125.340 120.400 0.151 0.000 2.354 134 K HA 0.546 4.870 4.320 0.007 0.000 0.257 134 K C 0.902 177.546 176.600 0.074 0.000 1.062 134 K CA 0.151 56.498 56.287 0.101 0.000 0.971 134 K CB 0.926 33.475 32.500 0.081 0.000 1.305 134 K HN 0.897 nan 8.250 nan 0.000 0.449 135 G N 3.410 112.245 108.800 0.059 0.000 4.862 135 G HA2 -0.380 3.584 3.960 0.007 0.000 0.344 135 G HA3 -0.380 3.584 3.960 0.007 0.000 0.344 135 G C 0.519 175.440 174.900 0.034 0.000 1.365 135 G CA 0.950 46.069 45.100 0.031 0.000 1.066 135 G HN 0.633 nan 8.290 nan 0.000 0.808 136 D N 0.500 120.926 120.400 0.043 0.000 2.520 136 D HA 0.291 4.935 4.640 0.007 0.000 0.223 136 D C 0.524 176.867 176.300 0.073 0.000 1.186 136 D CA 0.257 54.286 54.000 0.048 0.000 0.821 136 D CB 0.808 41.622 40.800 0.023 0.000 1.072 136 D HN 0.479 nan 8.370 nan 0.000 0.518 137 K N 1.076 121.520 120.400 0.073 0.000 2.397 137 K HA 0.436 4.760 4.320 0.007 0.000 0.253 137 K C -0.635 176.017 176.600 0.087 0.000 0.932 137 K CA -0.578 55.740 56.287 0.051 0.000 0.795 137 K CB 1.723 34.224 32.500 0.001 0.000 1.159 137 K HN -0.129 nan 8.250 nan 0.000 0.424 138 L N 2.712 123.984 121.223 0.082 0.000 2.439 138 L HA 0.487 4.831 4.340 0.007 0.000 0.269 138 L C 0.044 176.993 176.870 0.133 0.000 1.179 138 L CA -0.164 54.778 54.840 0.170 0.000 0.828 138 L CB 1.233 43.437 42.059 0.242 0.000 1.106 138 L HN 0.784 nan 8.230 nan 0.000 0.467 139 A N 2.460 125.493 122.820 0.355 0.000 2.594 139 A HA 0.708 5.032 4.320 0.007 0.000 0.295 139 A C -1.291 176.636 177.584 0.573 0.000 1.071 139 A CA -0.490 51.793 52.037 0.410 0.000 0.685 139 A CB 1.716 20.850 19.000 0.223 0.000 1.285 139 A HN 0.302 nan 8.150 nan 0.000 0.405 140 V N 1.789 122.054 119.914 0.585 0.000 2.394 140 V HA 0.609 4.733 4.120 0.007 0.000 0.282 140 V C 0.125 176.405 176.094 0.311 0.000 1.031 140 V CA -0.084 62.504 62.300 0.479 0.000 0.881 140 V CB 0.943 33.025 31.823 0.431 0.000 0.982 140 V HN 1.313 nan 8.190 nan 0.000 0.451 141 V N 2.310 122.405 119.914 0.302 0.000 3.160 141 V HA 1.025 5.149 4.120 0.007 0.000 0.310 141 V C -0.365 175.885 176.094 0.261 0.000 1.181 141 V CA -0.549 61.895 62.300 0.239 0.000 1.047 141 V CB 2.226 34.181 31.823 0.222 0.000 1.068 141 V HN 0.897 nan 8.190 nan 0.000 0.441 142 S N 0.577 116.404 115.700 0.211 0.000 2.632 142 S HA 0.948 5.422 4.470 0.007 0.000 0.289 142 S C -0.403 174.359 174.600 0.269 0.000 1.115 142 S CA 0.013 58.342 58.200 0.214 0.000 0.889 142 S CB 2.007 65.219 63.200 0.021 0.000 1.116 142 S HN 2.075 nan 8.310 nan 0.000 0.486 143 T N -1.114 113.643 114.554 0.338 0.000 2.906 143 T HA 0.842 5.196 4.350 0.007 0.000 0.295 143 T C -0.111 174.728 174.700 0.232 0.000 1.075 143 T CA -0.703 61.576 62.100 0.299 0.000 1.005 143 T CB 1.209 70.318 68.868 0.402 0.000 1.136 143 T HN 1.338 nan 8.240 nan 0.000 0.498 144 A N 2.381 125.302 122.820 0.168 0.000 2.340 144 A HA 0.697 5.021 4.320 0.007 0.000 0.268 144 A C 0.868 178.578 177.584 0.209 0.000 1.100 144 A CA -0.421 51.687 52.037 0.118 0.000 0.803 144 A CB -0.596 18.445 19.000 0.068 0.000 1.043 144 A HN 1.052 nan 8.150 nan 0.000 0.488 145 N N 0.036 118.837 118.700 0.168 0.000 1.222 145 N HA -0.183 4.561 4.740 0.007 0.000 0.134 145 N C 0.070 176.049 175.510 0.781 0.000 0.787 145 N CA 1.560 54.843 53.050 0.388 0.000 0.929 145 N CB -0.664 37.982 38.487 0.266 0.000 1.170 145 N HN 0.754 nan 8.380 nan 0.000 0.541 146 Q N 1.912 122.026 119.800 0.524 0.000 2.189 146 Q HA 0.244 4.588 4.340 0.007 0.000 0.221 146 Q C -0.875 175.183 176.000 0.096 0.000 0.848 146 Q CA 0.055 56.028 55.803 0.283 0.000 1.007 146 Q CB -0.153 28.580 28.738 -0.008 0.000 1.116 146 Q HN 0.396 nan 8.270 nan 0.000 0.481 147 D N 0.908 121.404 120.400 0.160 0.000 2.382 147 D HA 0.106 4.750 4.640 0.007 0.000 0.240 147 D C -0.038 176.262 176.300 -0.001 0.000 1.146 147 D CA 0.380 54.417 54.000 0.061 0.000 0.897 147 D CB 1.059 41.912 40.800 0.088 0.000 1.197 147 D HN -0.083 nan 8.370 nan 0.000 0.432 148 S N 0.363 115.971 115.700 -0.154 0.000 2.542 148 S HA 0.444 4.918 4.470 0.007 0.000 0.293 148 S C -2.112 172.230 174.600 -0.429 0.000 1.089 148 S CA -1.645 56.301 58.200 -0.423 0.000 0.961 148 S CB 1.893 64.802 63.200 -0.484 0.000 1.062 148 S HN 0.090 nan 8.310 nan 0.000 0.483 149 P HA -0.045 nan 4.420 nan 0.000 0.222 149 P C 1.436 178.562 177.300 -0.290 0.000 1.147 149 P CA 0.807 63.660 63.100 -0.411 0.000 0.790 149 P CB -0.033 31.372 31.700 -0.493 0.000 0.780 150 L N -1.528 119.491 121.223 -0.340 0.000 2.265 150 L HA -0.061 4.283 4.340 0.007 0.000 0.215 150 L C 2.642 179.436 176.870 -0.126 0.000 1.117 150 L CA 1.144 55.866 54.840 -0.197 0.000 0.782 150 L CB -0.769 41.166 42.059 -0.206 0.000 0.914 150 L HN -0.048 nan 8.230 nan 0.000 0.441 151 M N -0.822 118.695 119.600 -0.137 0.000 2.476 151 M HA 0.099 4.583 4.480 0.007 0.000 0.262 151 M C 1.053 177.321 176.300 -0.053 0.000 1.079 151 M CA 0.721 55.973 55.300 -0.080 0.000 1.104 151 M CB -0.185 32.370 32.600 -0.075 0.000 1.409 151 M HN 0.342 nan 8.290 nan 0.000 0.467 152 G N 0.226 108.989 108.800 -0.061 0.000 2.707 152 G HA2 -0.157 3.807 3.960 0.007 0.000 0.686 152 G HA3 -0.157 3.807 3.960 0.007 0.000 0.686 152 G C 0.041 174.927 174.900 -0.023 0.000 1.315 152 G CA -0.553 44.526 45.100 -0.034 0.000 0.832 152 G HN 0.256 nan 8.290 nan 0.000 0.573 153 E N -0.039 120.156 120.200 -0.009 0.000 2.051 153 E HA -0.143 4.211 4.350 0.007 0.000 0.192 153 E C 2.999 179.602 176.600 0.005 0.000 0.991 153 E CA 1.910 58.311 56.400 0.002 0.000 0.799 153 E CB -0.498 29.207 29.700 0.009 0.000 0.748 153 E HN 1.002 nan 8.360 nan 0.000 0.449 154 A N 1.225 124.047 122.820 0.004 0.000 1.883 154 A HA -0.184 4.140 4.320 0.007 0.000 0.217 154 A C 2.309 179.897 177.584 0.006 0.000 1.186 154 A CA 1.452 53.492 52.037 0.006 0.000 0.624 154 A CB -0.615 18.388 19.000 0.006 0.000 0.822 154 A HN 0.172 nan 8.150 nan 0.000 0.444 155 I N -0.432 120.139 120.570 0.002 0.000 2.339 155 I HA -0.125 4.049 4.170 0.007 0.000 0.245 155 I C 2.599 178.721 176.117 0.009 0.000 1.096 155 I CA 1.538 62.840 61.300 0.003 0.000 1.408 155 I CB -0.043 37.954 38.000 -0.005 0.000 1.092 155 I HN 0.489 nan 8.210 nan 0.000 0.423 156 S N -0.333 115.368 115.700 0.002 0.000 2.511 156 S HA 0.247 4.721 4.470 0.007 0.000 0.214 156 S C 1.649 176.265 174.600 0.027 0.000 0.997 156 S CA 0.418 58.624 58.200 0.011 0.000 0.908 156 S CB 0.774 63.962 63.200 -0.019 0.000 0.803 156 S HN 0.551 nan 8.310 nan 0.000 0.504 157 G N 0.719 109.531 108.800 0.021 0.000 2.162 157 G HA2 0.024 3.988 3.960 0.007 0.000 0.260 157 G HA3 0.024 3.988 3.960 0.007 0.000 0.260 157 G C 0.197 175.117 174.900 0.034 0.000 0.976 157 G CA 0.095 45.214 45.100 0.030 0.000 0.655 157 G HN 1.515 nan 8.290 nan 0.000 0.533 158 A N -1.360 121.471 122.820 0.018 0.000 2.593 158 A HA 1.077 5.401 4.320 0.007 0.000 0.290 158 A C -0.038 177.532 177.584 -0.023 0.000 1.126 158 A CA 0.614 52.660 52.037 0.015 0.000 0.695 158 A CB 1.401 20.422 19.000 0.034 0.000 1.290 158 A HN 2.046 nan 8.150 nan 0.000 0.414 159 S N -1.280 114.408 115.700 -0.020 0.000 2.643 159 S HA 0.943 5.417 4.470 0.007 0.000 0.270 159 S C -0.099 174.492 174.600 -0.014 0.000 1.166 159 S CA 0.089 58.269 58.200 -0.032 0.000 0.815 159 S CB 0.847 64.045 63.200 -0.003 0.000 1.139 159 S HN 2.892 nan 8.310 nan 0.000 0.472 160 G N -0.087 108.713 108.800 0.000 0.000 2.570 160 G HA2 0.263 4.227 3.960 0.007 0.000 0.686 160 G HA3 0.263 4.227 3.960 0.007 0.000 0.686 160 G C -1.114 173.818 174.900 0.053 0.000 1.257 160 G CA -0.633 44.503 45.100 0.060 0.000 0.846 160 G HN 1.601 nan 8.290 nan 0.000 0.627 161 F N 3.607 123.549 119.950 -0.013 0.000 2.445 161 F HA 0.602 5.133 4.527 0.007 0.000 0.359 161 F C -1.516 174.292 175.800 0.014 0.000 1.101 161 F CA -2.238 55.750 58.000 -0.020 0.000 1.177 161 F CB 1.411 40.421 39.000 0.017 0.000 1.110 161 F HN 0.310 nan 8.300 nan 0.000 0.522 162 P HA 0.052 nan 4.420 nan 0.000 0.280 162 P C 0.714 177.765 177.300 -0.416 0.000 1.300 162 P CA -0.030 62.824 63.100 -0.411 0.000 0.785 162 P CB 0.867 32.279 31.700 -0.481 0.000 0.874 163 I N 3.108 123.681 120.570 0.006 0.000 2.286 163 I HA -0.089 4.085 4.170 0.007 0.000 0.245 163 I C 1.353 177.572 176.117 0.169 0.000 1.104 163 I CA 1.946 63.348 61.300 0.169 0.000 1.397 163 I CB -0.841 37.335 38.000 0.294 0.000 1.072 163 I HN 0.392 nan 8.210 nan 0.000 0.417 164 M N -1.473 118.272 119.600 0.243 0.000 2.880 164 M HA 0.747 5.231 4.480 0.007 0.000 0.269 164 M C -0.629 175.924 176.300 0.423 0.000 1.248 164 M CA -0.594 54.865 55.300 0.264 0.000 0.821 164 M CB 1.737 34.421 32.600 0.141 0.000 1.650 164 M HN -0.103 nan 8.290 nan 0.000 0.479 165 G N -0.006 109.015 108.800 0.368 0.000 2.623 165 G HA2 0.665 4.629 3.960 0.007 0.000 0.290 165 G HA3 0.665 4.629 3.960 0.007 0.000 0.290 165 G C -2.798 172.122 174.900 0.033 0.000 1.437 165 G CA -0.801 44.401 45.100 0.171 0.000 0.798 165 G HN 1.099 nan 8.290 nan 0.000 0.488 166 L N 0.749 121.778 121.223 -0.324 0.000 2.376 166 L HA 0.637 4.981 4.340 0.007 0.000 0.275 166 L C -0.945 175.371 176.870 -0.923 0.000 0.987 166 L CA -0.790 53.639 54.840 -0.684 0.000 0.828 166 L CB 1.921 43.358 42.059 -1.036 0.000 1.249 166 L HN 0.497 nan 8.230 nan 0.000 0.409 167 D N 3.228 122.725 120.400 -1.504 0.000 2.371 167 D HA 0.186 4.830 4.640 0.007 0.000 0.256 167 D C 0.595 176.320 176.300 -0.957 0.000 1.193 167 D CA 0.212 52.959 54.000 -2.089 0.000 0.881 167 D CB 1.235 40.601 40.800 -2.390 0.000 1.143 167 D HN 0.413 nan 8.370 nan 0.000 0.473 168 V N 1.583 121.032 119.914 -0.775 0.000 3.085 168 V HA 0.386 4.510 4.120 0.007 0.000 0.345 168 V C 0.102 176.049 176.094 -0.246 0.000 1.397 168 V CA -1.002 61.093 62.300 -0.342 0.000 1.165 168 V CB -1.095 30.531 31.823 -0.330 0.000 1.153 168 V HN 0.269 nan 8.190 nan 0.000 0.495 169 W N 1.575 122.460 121.300 -0.692 0.000 2.170 169 W HA 0.312 4.976 4.660 0.006 0.000 0.342 169 W C 1.609 177.645 176.519 -0.804 0.000 1.294 169 W CA 0.171 57.096 57.345 -0.700 0.000 1.246 169 W CB 0.354 29.232 29.460 -0.970 0.000 1.156 169 W HN 0.276 nan 8.180 nan 0.000 0.572 170 E N 0.644 120.508 120.200 -0.560 0.000 2.153 170 E HA -0.280 4.074 4.350 0.007 0.000 0.194 170 E C 1.998 178.151 176.600 -0.744 0.000 0.988 170 E CA 1.593 57.465 56.400 -0.879 0.000 0.811 170 E CB -0.299 29.076 29.700 -0.542 0.000 0.746 170 E HN 0.653 nan 8.360 nan 0.000 0.466 171 H N -0.403 118.426 119.070 -0.401 0.000 2.489 171 H HA 0.055 4.614 4.556 0.006 0.000 0.295 171 H C 1.786 176.766 175.328 -0.579 0.000 1.082 171 H CA 0.958 56.721 56.048 -0.476 0.000 1.295 171 H CB -0.075 29.278 29.762 -0.682 0.000 1.380 171 H HN 0.111 nan 8.280 nan 0.000 0.548 172 A N 0.877 123.297 122.820 -0.666 0.000 2.119 172 A HA -0.048 4.276 4.320 0.007 0.000 0.216 172 A C 1.383 178.668 177.584 -0.499 0.000 1.152 172 A CA 0.856 52.575 52.037 -0.530 0.000 0.708 172 A CB -0.561 18.149 19.000 -0.483 0.000 0.805 172 A HN 0.763 nan 8.150 nan 0.000 0.460 173 Y N -6.603 113.348 120.300 -0.581 0.000 2.729 173 Y HA 0.402 4.955 4.550 0.005 0.000 0.266 173 Y C 1.090 176.938 175.900 -0.087 0.000 1.064 173 Y CA -0.666 57.135 58.100 -0.500 0.000 1.251 173 Y CB -0.486 37.248 38.460 -1.211 0.000 1.379 173 Y HN 0.007 nan 8.280 nan 0.000 0.569 174 F N 1.692 121.391 119.950 -0.418 0.000 2.146 174 F HA -0.053 4.478 4.527 0.006 0.000 0.298 174 F C 1.672 177.414 175.800 -0.098 0.000 1.096 174 F CA 1.798 59.636 58.000 -0.271 0.000 1.275 174 F CB -0.123 38.691 39.000 -0.311 0.000 1.008 174 F HN 0.114 nan 8.300 nan 0.000 0.480 175 L N 0.243 121.444 121.223 -0.037 0.000 2.017 175 L HA -0.230 4.114 4.340 0.007 0.000 0.208 175 L C 2.538 179.279 176.870 -0.215 0.000 1.073 175 L CA 2.002 56.782 54.840 -0.100 0.000 0.745 175 L CB -0.579 41.488 42.059 0.014 0.000 0.894 175 L HN 0.151 nan 8.230 nan 0.000 0.432 176 K N -0.689 119.590 120.400 -0.202 0.000 2.166 176 K HA -0.037 4.287 4.320 0.007 0.000 0.201 176 K C 1.479 177.742 176.600 -0.563 0.000 1.052 176 K CA 0.955 56.980 56.287 -0.437 0.000 0.969 176 K CB 0.216 32.325 32.500 -0.651 0.000 0.761 176 K HN 0.130 nan 8.250 nan 0.000 0.459 177 F N 0.683 120.586 119.950 -0.078 0.000 2.728 177 F HA 0.211 4.744 4.527 0.010 0.000 0.314 177 F C 0.562 176.318 175.800 -0.073 0.000 1.094 177 F CA -0.642 57.346 58.000 -0.020 0.000 1.217 177 F CB 0.505 39.553 39.000 0.081 0.000 1.056 177 F HN -0.068 nan 8.300 nan 0.000 0.577 178 Q N 0.913 120.627 119.800 -0.142 0.000 1.918 178 Q HA -0.344 3.999 4.340 0.007 0.000 0.390 178 Q C 1.070 177.093 176.000 0.039 0.000 0.761 178 Q CA 1.972 57.580 55.803 -0.324 0.000 0.885 178 Q CB -1.286 27.286 28.738 -0.277 0.000 3.219 178 Q HN 0.437 nan 8.270 nan 0.000 0.778 179 N N 0.690 119.441 118.700 0.084 0.000 2.314 179 N HA 0.029 4.773 4.740 0.007 0.000 0.200 179 N C -0.383 175.220 175.510 0.154 0.000 1.135 179 N CA 0.292 53.443 53.050 0.168 0.000 0.835 179 N CB 0.213 38.760 38.487 0.099 0.000 0.989 179 N HN 0.315 nan 8.380 nan 0.000 0.478 180 R N 1.125 121.715 120.500 0.149 0.000 4.496 180 R HA 0.201 4.545 4.340 0.007 0.000 0.211 180 R C 1.289 177.558 176.300 -0.051 0.000 1.738 180 R CA -0.245 55.903 56.100 0.080 0.000 1.528 180 R CB 0.200 30.579 30.300 0.133 0.000 1.414 180 R HN 0.201 nan 8.270 nan 0.000 0.812 181 R N 1.502 121.876 120.500 -0.210 0.000 2.103 181 R HA -0.120 4.224 4.340 0.007 0.000 0.242 181 R C -0.851 175.234 176.300 -0.358 0.000 1.142 181 R CA 1.530 57.274 56.100 -0.593 0.000 0.960 181 R CB -0.556 29.386 30.300 -0.597 0.000 0.858 181 R HN 0.235 nan 8.270 nan 0.000 0.439 182 P HA -0.123 nan 4.420 nan 0.000 0.218 182 P C 0.310 177.539 177.300 -0.117 0.000 1.148 182 P CA 1.333 64.352 63.100 -0.135 0.000 0.822 182 P CB -0.031 31.633 31.700 -0.060 0.000 0.784 183 D N -2.156 118.196 120.400 -0.080 0.000 2.149 183 D HA -0.161 4.483 4.640 0.007 0.000 0.201 183 D C 1.820 177.988 176.300 -0.220 0.000 0.972 183 D CA 0.974 54.975 54.000 0.001 0.000 0.835 183 D CB -0.914 40.018 40.800 0.220 0.000 0.966 183 D HN 0.184 nan 8.370 nan 0.000 0.476 184 Y N 1.558 121.345 120.300 -0.854 0.000 2.145 184 Y HA -0.153 4.400 4.550 0.005 0.000 0.286 184 Y C 2.088 177.680 175.900 -0.513 0.000 1.145 184 Y CA 1.203 58.546 58.100 -1.262 0.000 1.148 184 Y CB -0.521 37.104 38.460 -1.392 0.000 0.981 184 Y HN -0.102 nan 8.280 nan 0.000 0.507 185 I N 0.359 120.595 120.570 -0.558 0.000 2.264 185 I HA -0.344 3.830 4.170 0.007 0.000 0.248 185 I C 2.363 178.269 176.117 -0.351 0.000 1.111 185 I CA 1.652 62.648 61.300 -0.507 0.000 1.382 185 I CB -0.405 37.385 38.000 -0.350 0.000 1.060 185 I HN 0.191 nan 8.210 nan 0.000 0.418 186 K N 0.402 120.707 120.400 -0.160 0.000 2.032 186 K HA -0.184 4.140 4.320 0.007 0.000 0.209 186 K C 2.024 178.633 176.600 0.015 0.000 1.048 186 K CA 1.206 57.507 56.287 0.024 0.000 0.927 186 K CB -0.139 32.416 32.500 0.090 0.000 0.712 186 K HN 0.249 nan 8.250 nan 0.000 0.441 187 E N 0.296 120.500 120.200 0.007 0.000 2.204 187 E HA -0.160 4.193 4.350 0.007 0.000 0.194 187 E C 1.729 178.284 176.600 -0.074 0.000 0.989 187 E CA 0.627 57.084 56.400 0.094 0.000 0.824 187 E CB -0.161 29.767 29.700 0.379 0.000 0.756 187 E HN 0.250 nan 8.360 nan 0.000 0.477 188 F N 0.084 119.827 119.950 -0.346 0.000 2.202 188 F HA -0.192 4.339 4.527 0.005 0.000 0.301 188 F C 1.668 177.164 175.800 -0.507 0.000 1.082 188 F CA 1.237 58.930 58.000 -0.511 0.000 1.313 188 F CB -0.511 38.109 39.000 -0.633 0.000 1.024 188 F HN 0.016 nan 8.300 nan 0.000 0.495 189 W N 0.478 121.605 121.300 -0.288 0.000 2.421 189 W HA -0.168 4.495 4.660 0.006 0.000 0.270 189 W C 1.948 178.221 176.519 -0.409 0.000 1.233 189 W CA 0.505 57.631 57.345 -0.365 0.000 1.226 189 W CB -0.470 28.908 29.460 -0.137 0.000 1.121 189 W HN -0.061 nan 8.180 nan 0.000 0.579 190 N N 0.045 118.578 118.700 -0.279 0.000 2.457 190 N HA -0.079 4.665 4.740 0.007 0.000 0.180 190 N C 1.406 176.575 175.510 -0.568 0.000 1.050 190 N CA 1.596 54.346 53.050 -0.499 0.000 0.906 190 N CB -0.017 37.863 38.487 -1.011 0.000 0.968 190 N HN 0.248 nan 8.380 nan 0.000 0.445 191 V N -3.509 116.020 119.914 -0.641 0.000 3.398 191 V HA 0.295 4.418 4.120 0.007 0.000 0.298 191 V C 0.681 176.361 176.094 -0.689 0.000 1.496 191 V CA -0.448 61.481 62.300 -0.618 0.000 1.044 191 V CB 0.015 31.393 31.823 -0.741 0.000 0.880 191 V HN -0.149 nan 8.190 nan 0.000 0.443 192 V N 3.527 122.837 119.914 -1.006 0.000 2.540 192 V HA 0.244 4.368 4.120 0.007 0.000 0.297 192 V C 0.512 176.083 176.094 -0.871 0.000 1.024 192 V CA 0.431 62.024 62.300 -1.180 0.000 1.105 192 V CB 0.654 31.400 31.823 -1.795 0.000 0.938 192 V HN 0.686 nan 8.190 nan 0.000 0.482 193 N N 6.665 125.034 118.700 -0.550 0.000 2.508 193 N HA 0.120 4.864 4.740 0.007 0.000 0.253 193 N C 0.470 175.836 175.510 -0.241 0.000 1.145 193 N CA 0.058 52.930 53.050 -0.297 0.000 0.973 193 N CB -0.001 38.420 38.487 -0.111 0.000 1.305 193 N HN 0.824 nan 8.380 nan 0.000 0.506 194 W N 1.518 122.782 121.300 -0.060 0.000 2.465 194 W HA -0.054 4.610 4.660 0.007 0.000 0.268 194 W C 1.299 177.814 176.519 -0.007 0.000 1.242 194 W CA -0.246 57.074 57.345 -0.043 0.000 1.248 194 W CB 0.412 29.833 29.460 -0.066 0.000 1.118 194 W HN 0.426 nan 8.180 nan 0.000 0.587 195 D N 0.102 120.616 120.400 0.190 0.000 2.117 195 D HA -0.185 4.459 4.640 0.007 0.000 0.198 195 D C 1.822 178.202 176.300 0.134 0.000 0.982 195 D CA 1.448 55.533 54.000 0.142 0.000 0.828 195 D CB -0.462 40.397 40.800 0.098 0.000 0.967 195 D HN 0.138 nan 8.370 nan 0.000 0.464 196 E N 0.896 121.162 120.200 0.110 0.000 2.072 196 E HA -0.036 4.317 4.350 0.007 0.000 0.191 196 E C 1.910 178.604 176.600 0.157 0.000 0.985 196 E CA 1.216 57.687 56.400 0.118 0.000 0.801 196 E CB -0.289 29.467 29.700 0.093 0.000 0.750 196 E HN 0.137 nan 8.360 nan 0.000 0.452 197 A N 0.810 123.727 122.820 0.162 0.000 1.908 197 A HA -0.113 4.211 4.320 0.007 0.000 0.218 197 A C 2.431 180.182 177.584 0.279 0.000 1.181 197 A CA 2.167 54.340 52.037 0.227 0.000 0.627 197 A CB -1.035 18.126 19.000 0.268 0.000 0.818 197 A HN 0.379 nan 8.150 nan 0.000 0.445 198 A N -0.292 122.682 122.820 0.257 0.000 1.930 198 A HA 0.191 4.515 4.320 0.007 0.000 0.217 198 A C 2.490 180.223 177.584 0.247 0.000 1.175 198 A CA 1.998 54.184 52.037 0.248 0.000 0.627 198 A CB -0.941 18.168 19.000 0.181 0.000 0.815 198 A HN 1.040 nan 8.150 nan 0.000 0.443 199 A N -0.149 122.787 122.820 0.194 0.000 1.898 199 A HA -0.140 4.184 4.320 0.007 0.000 0.216 199 A C 2.241 179.934 177.584 0.182 0.000 1.181 199 A CA 1.476 53.608 52.037 0.157 0.000 0.620 199 A CB -0.432 18.644 19.000 0.127 0.000 0.819 199 A HN 0.543 nan 8.150 nan 0.000 0.442 200 R N -2.066 118.584 120.500 0.248 0.000 2.092 200 R HA -0.077 4.267 4.340 0.007 0.000 0.231 200 R C 1.966 178.473 176.300 0.346 0.000 1.119 200 R CA 1.455 57.757 56.100 0.338 0.000 0.970 200 R CB -0.453 30.104 30.300 0.429 0.000 0.864 200 R HN 0.559 nan 8.270 nan 0.000 0.440 201 F N 1.487 121.553 119.950 0.193 0.000 2.134 201 F HA -0.129 4.402 4.527 0.006 0.000 0.299 201 F C 2.255 178.092 175.800 0.063 0.000 1.097 201 F CA 1.254 59.336 58.000 0.137 0.000 1.264 201 F CB -0.436 38.639 39.000 0.125 0.000 1.001 201 F HN -0.021 nan 8.300 nan 0.000 0.479 202 A N 0.169 123.019 122.820 0.050 0.000 1.933 202 A HA -0.056 4.268 4.320 0.007 0.000 0.218 202 A C 2.373 179.880 177.584 -0.129 0.000 1.175 202 A CA 1.724 53.716 52.037 -0.075 0.000 0.628 202 A CB -1.490 17.526 19.000 0.026 0.000 0.814 202 A HN 0.463 nan 8.150 nan 0.000 0.444 203 A N -1.430 121.341 122.820 -0.081 0.000 2.014 203 A HA -0.018 4.306 4.320 0.007 0.000 0.218 203 A C 1.986 179.439 177.584 -0.218 0.000 1.163 203 A CA 1.563 53.529 52.037 -0.117 0.000 0.652 203 A CB -0.078 18.878 19.000 -0.073 0.000 0.808 203 A HN 0.295 nan 8.150 nan 0.000 0.449 204 K N -0.112 120.114 120.400 -0.290 0.000 2.391 204 K HA 0.090 4.414 4.320 0.007 0.000 0.197 204 K C 0.698 177.102 176.600 -0.327 0.000 1.087 204 K CA 0.373 56.440 56.287 -0.367 0.000 1.012 204 K CB 0.223 32.388 32.500 -0.557 0.000 0.925 204 K HN 0.785 nan 8.250 nan 0.000 0.547 205 K N 0.000 120.117 120.400 -0.472 0.000 2.780 205 K HA 0.000 4.324 4.320 0.007 0.000 0.191 205 K CA 0.000 55.963 56.287 -0.540 0.000 0.838 205 K CB 0.000 31.852 32.500 -1.080 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543