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 1ix9_1_B 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 0.000 174.673 174.600 0.121 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 2 Y N 3.962 124.284 120.300 0.036 0.000 2.550 2 Y HA 0.522 5.071 4.550 -0.001 0.000 0.343 2 Y C 1.301 177.177 175.900 -0.039 0.000 1.245 2 Y CA 0.488 58.603 58.100 0.026 0.000 1.462 2 Y CB 0.308 38.713 38.460 -0.093 0.000 1.340 2 Y HN 0.425 nan 8.280 nan 0.000 0.604 3 T N -0.231 114.413 114.554 0.150 0.000 2.906 3 T HA 0.520 4.869 4.350 -0.001 0.000 0.295 3 T C -0.966 173.725 174.700 -0.016 0.000 1.075 3 T CA -1.115 61.009 62.100 0.041 0.000 1.005 3 T CB 1.667 70.570 68.868 0.059 0.000 1.136 3 T HN 0.409 nan 8.240 nan 0.000 0.498 4 L N 3.817 124.982 121.223 -0.096 0.000 2.433 4 L HA 0.396 4.735 4.340 -0.001 0.000 0.275 4 L C -2.021 174.846 176.870 -0.004 0.000 1.128 4 L CA -1.307 53.426 54.840 -0.178 0.000 0.875 4 L CB -0.045 41.848 42.059 -0.276 0.000 1.171 4 L HN 0.522 nan 8.230 nan 0.000 0.463 5 P HA 0.175 nan 4.420 nan 0.000 0.275 5 P C -0.907 176.508 177.300 0.191 0.000 1.227 5 P CA -0.463 62.747 63.100 0.183 0.000 0.781 5 P CB 0.834 32.703 31.700 0.282 0.000 0.906 6 S N 2.940 118.689 115.700 0.081 0.000 2.572 6 S HA 0.204 4.673 4.470 -0.001 0.000 0.279 6 S C 0.728 175.230 174.600 -0.164 0.000 1.341 6 S CA -0.746 57.444 58.200 -0.017 0.000 1.043 6 S CB -0.004 63.161 63.200 -0.059 0.000 0.887 6 S HN 0.319 nan 8.310 nan 0.000 0.516 7 L N 2.091 123.048 121.223 -0.443 0.000 2.472 7 L HA 0.245 4.585 4.340 -0.001 0.000 0.260 7 L C -1.371 175.154 176.870 -0.575 0.000 1.209 7 L CA -1.769 52.672 54.840 -0.665 0.000 0.817 7 L CB 0.019 41.473 42.059 -1.008 0.000 1.106 7 L HN 0.520 nan 8.230 nan 0.000 0.479 8 P HA 0.039 nan 4.420 nan 0.000 0.245 8 P C -1.395 175.686 177.300 -0.365 0.000 1.212 8 P CA 0.616 63.447 63.100 -0.448 0.000 0.774 8 P CB 0.091 31.629 31.700 -0.269 0.000 0.999 9 Y N -4.049 116.174 120.300 -0.129 0.000 2.677 9 Y HA 0.710 5.259 4.550 -0.001 0.000 0.334 9 Y C -0.427 175.342 175.900 -0.218 0.000 1.196 9 Y CA -2.945 55.080 58.100 -0.124 0.000 1.059 9 Y CB 0.033 38.450 38.460 -0.071 0.000 1.315 9 Y HN -0.200 nan 8.280 nan 0.000 0.455 10 A N 0.433 123.286 122.820 0.056 0.000 2.448 10 A HA 0.259 4.579 4.320 -0.001 0.000 0.239 10 A C -0.033 177.566 177.584 0.025 0.000 1.080 10 A CA -0.131 51.869 52.037 -0.062 0.000 0.779 10 A CB -0.261 18.738 19.000 -0.002 0.000 1.026 10 A HN 0.821 nan 8.150 nan 0.000 0.499 11 Y N 0.297 120.647 120.300 0.082 0.000 2.403 11 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 11 Y C 1.867 177.823 175.900 0.093 0.000 1.143 11 Y CA 1.823 59.975 58.100 0.087 0.000 1.257 11 Y CB -0.232 38.261 38.460 0.055 0.000 0.984 11 Y HN 0.778 nan 8.280 nan 0.000 0.550 12 D N -1.110 119.408 120.400 0.197 0.000 2.328 12 D HA 0.110 4.750 4.640 -0.001 0.000 0.221 12 D C 1.644 177.978 176.300 0.057 0.000 1.072 12 D CA 0.639 54.711 54.000 0.120 0.000 0.850 12 D CB -0.408 40.446 40.800 0.090 0.000 0.922 12 D HN 0.170 nan 8.370 nan 0.000 0.516 13 A N 0.222 123.058 122.820 0.028 0.000 2.168 13 A HA 0.124 4.443 4.320 -0.001 0.000 0.215 13 A C 1.937 179.439 177.584 -0.136 0.000 1.152 13 A CA 0.370 52.370 52.037 -0.061 0.000 0.716 13 A CB -0.433 18.518 19.000 -0.082 0.000 0.794 13 A HN 0.347 nan 8.150 nan 0.000 0.465 14 L N -0.312 120.851 121.223 -0.100 0.000 2.640 14 L HA 0.142 4.482 4.340 -0.001 0.000 0.230 14 L C 0.008 176.899 176.870 0.034 0.000 1.123 14 L CA -0.343 54.454 54.840 -0.070 0.000 0.900 14 L CB -0.043 41.969 42.059 -0.078 0.000 1.146 14 L HN 0.200 nan 8.230 nan 0.000 0.484 15 E N 2.294 122.501 120.200 0.010 0.000 2.415 15 E HA 0.029 4.378 4.350 -0.001 0.000 0.262 15 E C -1.654 174.818 176.600 -0.212 0.000 1.038 15 E CA -1.180 55.192 56.400 -0.045 0.000 0.921 15 E CB 0.697 30.387 29.700 -0.016 0.000 0.950 15 E HN 0.004 nan 8.360 nan 0.000 0.438 16 P HA 0.081 nan 4.420 nan 0.000 0.258 16 P C 0.368 177.522 177.300 -0.243 0.000 1.416 16 P CA 0.361 63.284 63.100 -0.295 0.000 0.927 16 P CB 0.288 31.828 31.700 -0.267 0.000 1.444 17 H N -0.630 118.518 119.070 0.132 0.000 2.320 17 H HA 0.175 4.730 4.556 -0.001 0.000 0.309 17 H C 0.351 176.009 175.328 0.550 0.000 1.057 17 H CA 0.633 56.815 56.048 0.225 0.000 1.374 17 H CB -0.311 29.458 29.762 0.011 0.000 1.421 17 H HN 0.082 nan 8.280 nan 0.000 0.532 18 F N 3.217 123.362 119.950 0.326 0.000 2.436 18 F HA 0.173 4.699 4.527 -0.001 0.000 0.340 18 F C 0.478 176.413 175.800 0.225 0.000 1.113 18 F CA -2.151 56.062 58.000 0.355 0.000 1.022 18 F CB 0.981 40.194 39.000 0.355 0.000 1.128 18 F HN 0.107 nan 8.300 nan 0.000 0.466 19 D N 2.751 123.364 120.400 0.355 0.000 2.345 19 D HA 0.052 4.691 4.640 -0.001 0.000 0.247 19 D C 0.851 177.270 176.300 0.199 0.000 1.108 19 D CA -0.331 53.788 54.000 0.197 0.000 0.894 19 D CB 1.682 42.539 40.800 0.095 0.000 1.203 19 D HN 0.608 nan 8.370 nan 0.000 0.430 20 K N 1.291 121.781 120.400 0.151 0.000 2.044 20 K HA -0.327 3.992 4.320 -0.001 0.000 0.210 20 K C 1.838 178.495 176.600 0.095 0.000 1.049 20 K CA 1.715 58.092 56.287 0.150 0.000 0.927 20 K CB 0.017 32.589 32.500 0.120 0.000 0.713 20 K HN 0.363 nan 8.250 nan 0.000 0.443 21 Q N 0.360 120.197 119.800 0.062 0.000 2.050 21 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 21 Q C 1.803 177.823 176.000 0.033 0.000 0.980 21 Q CA 2.470 58.284 55.803 0.019 0.000 0.840 21 Q CB -0.521 28.231 28.738 0.022 0.000 0.898 21 Q HN 0.334 nan 8.270 nan 0.000 0.424 22 T N 0.824 115.433 114.554 0.091 0.000 2.746 22 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 22 T C 1.662 176.496 174.700 0.225 0.000 1.039 22 T CA 1.563 63.745 62.100 0.137 0.000 1.142 22 T CB -0.158 68.797 68.868 0.145 0.000 0.866 22 T HN 0.246 nan 8.240 nan 0.000 0.444 23 M N 1.083 120.835 119.600 0.253 0.000 2.082 23 M HA -0.129 4.351 4.480 -0.001 0.000 0.258 23 M C 2.314 178.643 176.300 0.049 0.000 1.069 23 M CA 1.609 57.092 55.300 0.305 0.000 1.102 23 M CB -1.113 31.713 32.600 0.376 0.000 1.336 23 M HN 0.395 nan 8.290 nan 0.000 0.404 24 E N 0.532 120.545 120.200 -0.312 0.000 2.047 24 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 24 E C 2.048 178.508 176.600 -0.234 0.000 0.987 24 E CA 0.994 56.909 56.400 -0.808 0.000 0.799 24 E CB 0.004 29.175 29.700 -0.882 0.000 0.752 24 E HN 0.474 nan 8.360 nan 0.000 0.449 25 I N 0.266 120.812 120.570 -0.040 0.000 2.142 25 I HA -0.306 3.863 4.170 -0.001 0.000 0.240 25 I C 2.610 178.888 176.117 0.268 0.000 1.078 25 I CA 1.685 63.035 61.300 0.084 0.000 1.343 25 I CB -0.537 37.523 38.000 0.100 0.000 1.046 25 I HN 0.313 nan 8.210 nan 0.000 0.405 26 H N -0.338 118.851 119.070 0.198 0.000 2.352 26 H HA -0.263 4.292 4.556 -0.001 0.000 0.299 26 H C 2.460 178.072 175.328 0.473 0.000 1.097 26 H CA 1.883 58.112 56.048 0.302 0.000 1.311 26 H CB 0.049 30.093 29.762 0.469 0.000 1.377 26 H HN 0.405 nan 8.280 nan 0.000 0.504 27 H N -0.379 118.881 119.070 0.317 0.000 2.284 27 H HA -0.106 4.450 4.556 -0.001 0.000 0.304 27 H C 2.266 177.687 175.328 0.155 0.000 1.069 27 H CA 1.979 58.133 56.048 0.177 0.000 1.327 27 H CB 0.031 29.716 29.762 -0.128 0.000 1.387 27 H HN 0.520 nan 8.280 nan 0.000 0.498 28 T N -1.448 113.100 114.554 -0.010 0.000 3.023 28 T HA 0.026 4.375 4.350 -0.001 0.000 0.266 28 T C 1.610 176.250 174.700 -0.100 0.000 1.093 28 T CA 0.399 62.421 62.100 -0.131 0.000 1.129 28 T CB 0.281 69.109 68.868 -0.067 0.000 0.899 28 T HN 0.137 nan 8.240 nan 0.000 0.491 29 K N 0.589 120.965 120.400 -0.041 0.000 2.274 29 K HA 0.249 4.568 4.320 -0.001 0.000 0.219 29 K C 2.209 178.674 176.600 -0.224 0.000 1.058 29 K CA 0.843 57.039 56.287 -0.151 0.000 0.920 29 K CB -0.865 31.518 32.500 -0.196 0.000 1.124 29 K HN 0.373 nan 8.250 nan 0.000 0.464 30 H N 0.472 119.441 119.070 -0.169 0.000 2.293 30 H HA -0.065 4.490 4.556 -0.002 0.000 0.300 30 H C 2.199 177.327 175.328 -0.332 0.000 1.082 30 H CA 2.180 58.017 56.048 -0.352 0.000 1.308 30 H CB -0.454 29.029 29.762 -0.465 0.000 1.375 30 H HN 0.439 nan 8.280 nan 0.000 0.495 31 H N -0.176 118.859 119.070 -0.058 0.000 2.353 31 H HA -0.193 4.362 4.556 -0.001 0.000 0.300 31 H C 2.292 177.611 175.328 -0.014 0.000 1.090 31 H CA 1.066 57.125 56.048 0.020 0.000 1.327 31 H CB 0.330 30.284 29.762 0.320 0.000 1.383 31 H HN 0.250 nan 8.280 nan 0.000 0.508 32 Q N 0.275 120.055 119.800 -0.033 0.000 2.096 32 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 32 Q C 2.217 178.148 176.000 -0.116 0.000 0.982 32 Q CA 2.433 58.155 55.803 -0.136 0.000 0.850 32 Q CB -0.389 28.252 28.738 -0.163 0.000 0.901 32 Q HN 0.380 nan 8.270 nan 0.000 0.422 33 T N -0.168 114.269 114.554 -0.195 0.000 2.788 33 T HA -0.141 4.209 4.350 -0.001 0.000 0.268 33 T C 1.113 175.729 174.700 -0.139 0.000 1.044 33 T CA 1.443 63.407 62.100 -0.226 0.000 1.139 33 T CB -0.412 68.236 68.868 -0.367 0.000 0.867 33 T HN 0.335 nan 8.240 nan 0.000 0.454 34 Y N 1.099 121.418 120.300 0.031 0.000 2.181 34 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 34 Y C 2.580 178.530 175.900 0.084 0.000 1.146 34 Y CA -0.242 57.909 58.100 0.085 0.000 1.164 34 Y CB -1.283 37.261 38.460 0.141 0.000 0.982 34 Y HN 0.003 nan 8.280 nan 0.000 0.515 35 V N 0.703 120.707 119.914 0.150 0.000 2.252 35 V HA -0.349 3.771 4.120 -0.001 0.000 0.249 35 V C 2.037 178.158 176.094 0.045 0.000 1.056 35 V CA 2.247 64.538 62.300 -0.016 0.000 1.022 35 V CB -0.643 31.066 31.823 -0.190 0.000 0.641 35 V HN 0.434 nan 8.190 nan 0.000 0.445 36 N N 0.581 119.285 118.700 0.006 0.000 2.084 36 N HA -0.121 4.619 4.740 -0.001 0.000 0.190 36 N C 1.650 177.171 175.510 0.019 0.000 1.030 36 N CA 1.434 54.480 53.050 -0.007 0.000 0.849 36 N CB -0.614 37.850 38.487 -0.037 0.000 1.012 36 N HN 0.465 nan 8.380 nan 0.000 0.423 37 N N 0.815 119.544 118.700 0.049 0.000 2.270 37 N HA 0.022 4.761 4.740 -0.001 0.000 0.181 37 N C 1.586 177.149 175.510 0.087 0.000 1.016 37 N CA 0.895 53.983 53.050 0.064 0.000 0.870 37 N CB -0.330 38.207 38.487 0.084 0.000 0.979 37 N HN 0.218 nan 8.380 nan 0.000 0.431 38 A N 1.519 124.425 122.820 0.142 0.000 1.902 38 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 38 A C 2.047 179.633 177.584 0.003 0.000 1.181 38 A CA 1.291 53.418 52.037 0.149 0.000 0.623 38 A CB -0.466 18.759 19.000 0.376 0.000 0.818 38 A HN 0.200 nan 8.150 nan 0.000 0.443 39 N N 0.451 119.131 118.700 -0.033 0.000 2.166 39 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 39 N C 1.877 177.346 175.510 -0.067 0.000 1.019 39 N CA 1.517 54.493 53.050 -0.123 0.000 0.856 39 N CB -0.562 37.873 38.487 -0.086 0.000 0.993 39 N HN 0.472 nan 8.380 nan 0.000 0.426 40 A N 0.871 123.675 122.820 -0.025 0.000 1.902 40 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 40 A C 2.301 179.879 177.584 -0.010 0.000 1.181 40 A CA 1.962 53.990 52.037 -0.015 0.000 0.623 40 A CB -0.796 18.203 19.000 -0.003 0.000 0.818 40 A HN 0.315 nan 8.150 nan 0.000 0.443 41 A N -0.910 121.909 122.820 -0.002 0.000 2.066 41 A HA 0.154 4.473 4.320 -0.001 0.000 0.218 41 A C 1.982 179.561 177.584 -0.007 0.000 1.157 41 A CA 1.171 53.209 52.037 0.003 0.000 0.670 41 A CB -0.401 18.610 19.000 0.017 0.000 0.804 41 A HN 0.454 nan 8.150 nan 0.000 0.453 42 L N -0.890 120.313 121.223 -0.034 0.000 2.509 42 L HA -0.004 4.335 4.340 -0.001 0.000 0.222 42 L C 2.140 178.999 176.870 -0.018 0.000 1.123 42 L CA 0.313 55.133 54.840 -0.034 0.000 0.856 42 L CB -0.226 41.760 42.059 -0.121 0.000 0.985 42 L HN 0.431 nan 8.230 nan 0.000 0.456 43 E N 0.150 120.336 120.200 -0.024 0.000 2.118 43 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 43 E C 2.072 178.675 176.600 0.004 0.000 0.992 43 E CA 1.652 58.042 56.400 -0.016 0.000 0.804 43 E CB -0.056 29.633 29.700 -0.019 0.000 0.741 43 E HN 0.483 nan 8.360 nan 0.000 0.458 44 S N 0.165 115.874 115.700 0.015 0.000 2.607 44 S HA 0.019 4.488 4.470 -0.001 0.000 0.224 44 S C 0.928 175.558 174.600 0.050 0.000 0.969 44 S CA 0.179 58.395 58.200 0.027 0.000 0.927 44 S CB -0.041 63.174 63.200 0.026 0.000 0.772 44 S HN 0.092 nan 8.310 nan 0.000 0.533 45 L N 1.216 122.482 121.223 0.071 0.000 2.679 45 L HA 0.396 4.735 4.340 -0.001 0.000 0.238 45 L C -2.230 174.699 176.870 0.098 0.000 1.330 45 L CA -1.868 53.055 54.840 0.139 0.000 0.935 45 L CB 1.394 43.607 42.059 0.256 0.000 1.243 45 L HN 0.002 nan 8.230 nan 0.000 0.484 46 P HA -0.211 nan 4.420 nan 0.000 0.219 46 P C 1.334 178.608 177.300 -0.042 0.000 1.146 46 P CA 1.059 64.157 63.100 -0.002 0.000 0.808 46 P CB 0.208 31.900 31.700 -0.013 0.000 0.779 47 E N -1.242 118.891 120.200 -0.111 0.000 2.482 47 E HA -0.082 4.268 4.350 -0.001 0.000 0.196 47 E C 0.806 177.122 176.600 -0.474 0.000 1.047 47 E CA 1.014 57.232 56.400 -0.305 0.000 0.869 47 E CB -0.670 28.770 29.700 -0.433 0.000 0.836 47 E HN 0.289 nan 8.360 nan 0.000 0.520 48 F N 0.288 120.242 119.950 0.007 0.000 2.747 48 F HA 0.431 4.958 4.527 -0.001 0.000 0.305 48 F C 2.374 178.176 175.800 0.004 0.000 1.065 48 F CA 0.207 58.217 58.000 0.018 0.000 1.230 48 F CB -0.086 38.926 39.000 0.021 0.000 1.027 48 F HN 0.054 nan 8.300 nan 0.000 0.607 49 A N 0.250 123.144 122.820 0.122 0.000 2.019 49 A HA -0.134 4.185 4.320 -0.001 0.000 0.219 49 A C 1.669 179.241 177.584 -0.019 0.000 1.164 49 A CA 1.788 53.824 52.037 -0.002 0.000 0.644 49 A CB -0.507 18.475 19.000 -0.030 0.000 0.805 49 A HN 0.322 nan 8.150 nan 0.000 0.449 50 N N -0.478 118.249 118.700 0.044 0.000 2.203 50 N HA 0.227 4.967 4.740 -0.001 0.000 0.207 50 N C -0.169 175.412 175.510 0.117 0.000 1.130 50 N CA 0.002 53.093 53.050 0.069 0.000 0.861 50 N CB 0.268 38.778 38.487 0.038 0.000 1.005 50 N HN 0.407 nan 8.380 nan 0.000 0.507 51 L N 1.681 122.996 121.223 0.152 0.000 2.436 51 L HA 0.294 4.633 4.340 -0.001 0.000 0.265 51 L C -1.924 175.089 176.870 0.238 0.000 1.168 51 L CA -1.535 53.406 54.840 0.169 0.000 0.815 51 L CB -0.164 42.004 42.059 0.181 0.000 1.109 51 L HN -0.246 nan 8.230 nan 0.000 0.462 52 P HA -0.055 nan 4.420 nan 0.000 0.268 52 P C 0.678 178.062 177.300 0.140 0.000 1.205 52 P CA -0.075 63.113 63.100 0.147 0.000 0.771 52 P CB 0.837 32.586 31.700 0.082 0.000 0.858 53 V N 3.025 122.950 119.914 0.018 0.000 2.469 53 V HA -0.222 3.898 4.120 -0.001 0.000 0.251 53 V C 1.974 178.040 176.094 -0.045 0.000 1.064 53 V CA 2.292 64.544 62.300 -0.079 0.000 1.066 53 V CB -0.893 30.627 31.823 -0.505 0.000 0.667 53 V HN 0.689 nan 8.190 nan 0.000 0.461 54 E N -1.070 119.092 120.200 -0.063 0.000 2.347 54 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 54 E C 1.724 178.329 176.600 0.008 0.000 1.008 54 E CA 0.959 57.332 56.400 -0.045 0.000 0.852 54 E CB -0.300 29.376 29.700 -0.040 0.000 0.783 54 E HN 0.617 nan 8.360 nan 0.000 0.505 55 E N 0.948 121.175 120.200 0.044 0.000 2.051 55 E HA -0.063 4.287 4.350 -0.001 0.000 0.189 55 E C 2.181 178.834 176.600 0.089 0.000 0.979 55 E CA 0.420 56.860 56.400 0.067 0.000 0.803 55 E CB -0.453 29.297 29.700 0.084 0.000 0.761 55 E HN 0.222 nan 8.360 nan 0.000 0.451 56 L N 2.019 123.318 121.223 0.126 0.000 2.043 56 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 56 L C 2.291 179.198 176.870 0.062 0.000 1.075 56 L CA 1.546 56.472 54.840 0.143 0.000 0.752 56 L CB -0.662 41.523 42.059 0.210 0.000 0.891 56 L HN 0.205 nan 8.230 nan 0.000 0.432 57 I N -3.345 117.242 120.570 0.028 0.000 3.176 57 I HA -0.064 4.105 4.170 -0.001 0.000 0.275 57 I C 1.746 177.852 176.117 -0.019 0.000 1.298 57 I CA 1.163 62.454 61.300 -0.014 0.000 1.445 57 I CB -1.090 36.878 38.000 -0.054 0.000 1.075 57 I HN 0.400 nan 8.210 nan 0.000 0.482 58 T N -0.721 113.836 114.554 0.004 0.000 3.129 58 T HA 0.099 4.449 4.350 -0.001 0.000 0.251 58 T C 1.039 175.753 174.700 0.024 0.000 1.117 58 T CA 0.247 62.352 62.100 0.008 0.000 1.034 58 T CB -0.223 68.655 68.868 0.018 0.000 0.968 58 T HN 0.727 nan 8.240 nan 0.000 0.526 59 K N 0.783 121.203 120.400 0.034 0.000 3.165 59 K HA 0.415 4.734 4.320 -0.001 0.000 0.206 59 K C 0.855 177.447 176.600 -0.013 0.000 1.123 59 K CA -0.393 55.924 56.287 0.049 0.000 0.978 59 K CB -0.110 32.468 32.500 0.131 0.000 0.749 59 K HN 0.152 nan 8.250 nan 0.000 0.454 60 L N 0.576 121.775 121.223 -0.040 0.000 2.131 60 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 60 L C 1.184 178.012 176.870 -0.070 0.000 1.092 60 L CA 1.153 55.944 54.840 -0.083 0.000 0.759 60 L CB -0.266 41.761 42.059 -0.053 0.000 0.903 60 L HN 0.416 nan 8.230 nan 0.000 0.435 61 D N -0.433 119.952 120.400 -0.026 0.000 2.371 61 D HA -0.114 4.526 4.640 -0.001 0.000 0.221 61 D C 1.998 178.303 176.300 0.008 0.000 0.986 61 D CA 0.631 54.625 54.000 -0.009 0.000 0.899 61 D CB 0.113 40.916 40.800 0.005 0.000 0.902 61 D HN 0.416 nan 8.370 nan 0.000 0.530 62 Q N -0.046 119.766 119.800 0.019 0.000 2.424 62 Q HA 0.118 4.457 4.340 -0.001 0.000 0.204 62 Q C 1.001 177.046 176.000 0.076 0.000 0.933 62 Q CA 0.034 55.899 55.803 0.104 0.000 0.929 62 Q CB 0.881 29.765 28.738 0.244 0.000 1.037 62 Q HN 0.351 nan 8.270 nan 0.000 0.511 63 L N 1.719 122.863 121.223 -0.132 0.000 2.466 63 L HA 0.167 4.506 4.340 -0.001 0.000 0.257 63 L C -1.973 174.870 176.870 -0.045 0.000 1.189 63 L CA -1.823 52.879 54.840 -0.232 0.000 0.813 63 L CB -0.235 41.627 42.059 -0.328 0.000 1.118 63 L HN -0.107 nan 8.230 nan 0.000 0.471 64 P HA -0.003 nan 4.420 nan 0.000 0.269 64 P C -0.121 177.172 177.300 -0.011 0.000 1.215 64 P CA -0.036 63.072 63.100 0.012 0.000 0.780 64 P CB 0.709 32.426 31.700 0.028 0.000 0.898 65 A N 2.907 125.728 122.820 0.001 0.000 1.933 65 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 65 A C 1.544 179.126 177.584 -0.003 0.000 1.175 65 A CA 2.068 54.104 52.037 -0.001 0.000 0.628 65 A CB -1.244 17.760 19.000 0.006 0.000 0.814 65 A HN 0.662 nan 8.150 nan 0.000 0.444 66 D N -1.254 119.147 120.400 0.001 0.000 2.363 66 D HA -0.034 4.605 4.640 -0.001 0.000 0.226 66 D C 1.134 177.433 176.300 -0.002 0.000 1.020 66 D CA 0.571 54.573 54.000 0.003 0.000 0.892 66 D CB -0.043 40.762 40.800 0.008 0.000 0.900 66 D HN 0.292 nan 8.370 nan 0.000 0.531 67 K N 0.236 120.626 120.400 -0.017 0.000 2.360 67 K HA 0.157 4.476 4.320 -0.001 0.000 0.196 67 K C 1.624 178.200 176.600 -0.041 0.000 1.049 67 K CA -0.093 56.176 56.287 -0.030 0.000 1.049 67 K CB 0.728 33.194 32.500 -0.057 0.000 0.881 67 K HN 0.140 nan 8.250 nan 0.000 0.542 68 K N 0.577 120.954 120.400 -0.038 0.000 2.026 68 K HA -0.069 4.250 4.320 -0.001 0.000 0.208 68 K C 1.917 178.509 176.600 -0.013 0.000 1.048 68 K CA 1.673 57.937 56.287 -0.040 0.000 0.929 68 K CB -0.046 32.436 32.500 -0.030 0.000 0.713 68 K HN -0.021 nan 8.250 nan 0.000 0.439 69 T N 1.018 115.575 114.554 0.006 0.000 2.770 69 T HA -0.099 4.250 4.350 -0.001 0.000 0.263 69 T C 1.915 176.640 174.700 0.041 0.000 1.039 69 T CA 1.028 63.144 62.100 0.027 0.000 1.142 69 T CB -0.205 68.683 68.868 0.033 0.000 0.868 69 T HN 0.023 nan 8.240 nan 0.000 0.435 70 V N 1.112 121.049 119.914 0.038 0.000 2.407 70 V HA -0.056 4.063 4.120 -0.001 0.000 0.248 70 V C 2.156 178.289 176.094 0.065 0.000 1.055 70 V CA 1.551 63.886 62.300 0.058 0.000 1.049 70 V CB -0.415 31.437 31.823 0.049 0.000 0.662 70 V HN 0.460 nan 8.190 nan 0.000 0.455 71 L N -0.419 120.826 121.223 0.036 0.000 2.209 71 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 71 L C 2.678 179.572 176.870 0.041 0.000 1.094 71 L CA 1.519 56.386 54.840 0.043 0.000 0.790 71 L CB -0.610 41.445 42.059 -0.006 0.000 0.932 71 L HN 0.303 nan 8.230 nan 0.000 0.447 72 R N 0.638 121.151 120.500 0.021 0.000 2.112 72 R HA -0.224 4.115 4.340 -0.001 0.000 0.242 72 R C 2.038 178.359 176.300 0.035 0.000 1.137 72 R CA 2.211 58.323 56.100 0.019 0.000 0.944 72 R CB -0.162 30.151 30.300 0.021 0.000 0.857 72 R HN 0.373 nan 8.270 nan 0.000 0.435 73 N N 0.337 119.077 118.700 0.067 0.000 2.106 73 N HA -0.112 4.627 4.740 -0.001 0.000 0.188 73 N C 1.333 176.869 175.510 0.044 0.000 1.029 73 N CA 1.438 54.543 53.050 0.092 0.000 0.848 73 N CB -0.429 38.149 38.487 0.153 0.000 1.007 73 N HN 0.377 nan 8.380 nan 0.000 0.423 74 N N 0.499 119.265 118.700 0.111 0.000 2.336 74 N HA 0.086 4.825 4.740 -0.001 0.000 0.177 74 N C 1.591 177.198 175.510 0.163 0.000 1.018 74 N CA 0.634 53.792 53.050 0.179 0.000 0.878 74 N CB 0.035 38.675 38.487 0.255 0.000 0.997 74 N HN 0.143 nan 8.380 nan 0.000 0.433 75 A N 1.153 124.073 122.820 0.167 0.000 1.930 75 A HA 0.042 4.361 4.320 -0.001 0.000 0.217 75 A C 2.316 179.916 177.584 0.027 0.000 1.175 75 A CA 1.764 53.910 52.037 0.181 0.000 0.627 75 A CB -1.109 18.013 19.000 0.203 0.000 0.815 75 A HN 0.326 nan 8.150 nan 0.000 0.443 76 G N -0.250 108.529 108.800 -0.034 0.000 2.476 76 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.218 76 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.218 76 G C 1.559 176.331 174.900 -0.214 0.000 1.164 76 G CA 1.339 46.365 45.100 -0.124 0.000 0.768 76 G HN 0.703 nan 8.290 nan 0.000 0.560 77 G N -0.123 108.482 108.800 -0.325 0.000 2.418 77 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 77 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 77 G C 1.653 176.486 174.900 -0.111 0.000 1.158 77 G CA 1.468 46.213 45.100 -0.592 0.000 0.771 77 G HN 0.556 nan 8.290 nan 0.000 0.545 78 H N 1.350 120.384 119.070 -0.061 0.000 2.353 78 H HA 0.155 4.710 4.556 -0.001 0.000 0.300 78 H C 2.649 177.949 175.328 -0.047 0.000 1.090 78 H CA 1.688 57.788 56.048 0.086 0.000 1.327 78 H CB -0.510 29.297 29.762 0.074 0.000 1.383 78 H HN 0.265 nan 8.280 nan 0.000 0.508 79 A N 0.711 123.385 122.820 -0.244 0.000 1.877 79 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 79 A C 2.303 179.693 177.584 -0.323 0.000 1.186 79 A CA 1.814 53.658 52.037 -0.323 0.000 0.620 79 A CB -0.462 18.386 19.000 -0.254 0.000 0.822 79 A HN 0.538 nan 8.150 nan 0.000 0.443 80 N N -0.627 117.825 118.700 -0.414 0.000 2.142 80 N HA -0.111 4.628 4.740 -0.001 0.000 0.186 80 N C 1.542 176.632 175.510 -0.701 0.000 1.023 80 N CA 1.734 54.359 53.050 -0.709 0.000 0.852 80 N CB -0.675 37.034 38.487 -1.297 0.000 0.998 80 N HN 0.717 nan 8.380 nan 0.000 0.424 81 H N 0.102 118.867 119.070 -0.508 0.000 2.389 81 H HA 0.132 4.687 4.556 -0.001 0.000 0.299 81 H C 2.131 177.077 175.328 -0.637 0.000 1.081 81 H CA 1.417 57.070 56.048 -0.658 0.000 1.345 81 H CB -0.100 29.085 29.762 -0.961 0.000 1.393 81 H HN 0.100 nan 8.280 nan 0.000 0.520 82 S N 0.289 115.890 115.700 -0.165 0.000 2.370 82 S HA -0.154 4.315 4.470 -0.001 0.000 0.226 82 S C 2.165 176.783 174.600 0.030 0.000 1.033 82 S CA 1.160 59.427 58.200 0.112 0.000 1.011 82 S CB -0.351 62.864 63.200 0.026 0.000 0.852 82 S HN 0.345 nan 8.310 nan 0.000 0.457 83 L N 0.166 121.348 121.223 -0.069 0.000 2.027 83 L HA -0.079 4.261 4.340 -0.001 0.000 0.206 83 L C 2.183 179.103 176.870 0.083 0.000 1.074 83 L CA 1.465 56.307 54.840 0.004 0.000 0.745 83 L CB -0.336 41.710 42.059 -0.022 0.000 0.898 83 L HN 0.247 nan 8.230 nan 0.000 0.433 84 F N 0.063 119.896 119.950 -0.196 0.000 2.095 84 F HA -0.250 4.276 4.527 -0.002 0.000 0.298 84 F C 1.878 177.700 175.800 0.037 0.000 1.104 84 F CA 1.715 59.640 58.000 -0.126 0.000 1.232 84 F CB -0.775 38.054 39.000 -0.286 0.000 0.987 84 F HN 0.155 nan 8.300 nan 0.000 0.475 85 W N 0.479 121.909 121.300 0.217 0.000 2.358 85 W HA -0.145 4.515 4.660 -0.001 0.000 0.303 85 W C 2.371 178.949 176.519 0.097 0.000 1.208 85 W CA 0.872 58.288 57.345 0.118 0.000 1.274 85 W CB -0.548 28.968 29.460 0.093 0.000 1.138 85 W HN -0.145 nan 8.180 nan 0.000 0.515 86 K N -0.113 120.455 120.400 0.281 0.000 2.365 86 K HA -0.011 4.308 4.320 -0.001 0.000 0.199 86 K C 2.023 178.707 176.600 0.141 0.000 1.045 86 K CA 1.007 57.403 56.287 0.182 0.000 0.962 86 K CB -0.412 32.169 32.500 0.136 0.000 0.759 86 K HN 0.196 nan 8.250 nan 0.000 0.469 87 G N 0.543 109.412 108.800 0.115 0.000 3.141 87 G HA2 0.148 4.108 3.960 -0.001 0.000 0.218 87 G HA3 0.148 4.108 3.960 -0.001 0.000 0.218 87 G C 0.059 174.935 174.900 -0.040 0.000 1.170 87 G CA -0.152 44.979 45.100 0.053 0.000 0.769 87 G HN -0.002 nan 8.290 nan 0.000 0.546 88 L N -0.057 121.157 121.223 -0.015 0.000 2.365 88 L HA 0.711 5.051 4.340 -0.001 0.000 0.273 88 L C -0.314 176.501 176.870 -0.092 0.000 1.000 88 L CA -0.880 53.878 54.840 -0.136 0.000 0.819 88 L CB 2.537 44.497 42.059 -0.166 0.000 1.284 88 L HN -0.074 nan 8.230 nan 0.000 0.418 89 K N 2.543 122.811 120.400 -0.220 0.000 2.592 89 K HA 0.289 4.609 4.320 -0.001 0.000 0.259 89 K C -1.543 174.939 176.600 -0.197 0.000 0.937 89 K CA -0.757 55.425 56.287 -0.174 0.000 0.874 89 K CB 1.777 34.254 32.500 -0.037 0.000 1.339 89 K HN 0.455 nan 8.250 nan 0.000 0.425 90 K N 0.664 120.962 120.400 -0.171 0.000 2.168 90 K HA 0.348 4.667 4.320 -0.001 0.000 0.258 90 K C 0.525 177.094 176.600 -0.051 0.000 1.010 90 K CA 0.651 56.875 56.287 -0.106 0.000 0.929 90 K CB 0.878 33.344 32.500 -0.056 0.000 0.998 90 K HN 0.859 nan 8.250 nan 0.000 0.479 91 G N 1.018 109.803 108.800 -0.026 0.000 2.171 91 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.238 91 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.238 91 G C -0.007 174.904 174.900 0.018 0.000 1.039 91 G CA 0.457 45.558 45.100 0.001 0.000 0.759 91 G HN 0.724 nan 8.290 nan 0.000 0.501 92 T N -2.475 112.097 114.554 0.031 0.000 2.924 92 T HA 0.806 5.155 4.350 -0.001 0.000 0.291 92 T C -0.330 174.458 174.700 0.147 0.000 1.045 92 T CA 0.116 62.270 62.100 0.089 0.000 1.015 92 T CB 2.845 71.783 68.868 0.115 0.000 1.103 92 T HN 0.501 nan 8.240 nan 0.000 0.496 93 T N 2.793 117.427 114.554 0.133 0.000 2.881 93 T HA 0.478 4.827 4.350 -0.001 0.000 0.290 93 T C -0.686 173.933 174.700 -0.135 0.000 1.000 93 T CA -0.683 61.434 62.100 0.029 0.000 0.978 93 T CB 1.359 70.208 68.868 -0.032 0.000 0.997 93 T HN 0.758 nan 8.240 nan 0.000 0.443 94 L N 5.208 126.100 121.223 -0.552 0.000 2.477 94 L HA 0.393 4.733 4.340 -0.001 0.000 0.272 94 L C 0.171 176.759 176.870 -0.470 0.000 1.157 94 L CA 0.846 55.119 54.840 -0.944 0.000 0.889 94 L CB -0.648 40.492 42.059 -1.532 0.000 1.158 94 L HN 0.854 nan 8.230 nan 0.000 0.473 95 Q N 3.813 123.417 119.800 -0.326 0.000 2.832 95 Q HA 0.672 5.011 4.340 -0.001 0.000 0.322 95 Q C 0.169 176.083 176.000 -0.143 0.000 0.842 95 Q CA -0.671 55.013 55.803 -0.198 0.000 0.780 95 Q CB 0.377 29.040 28.738 -0.126 0.000 1.411 95 Q HN 0.949 nan 8.270 nan 0.000 0.490 96 G N 1.028 109.773 108.800 -0.091 0.000 2.574 96 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.282 96 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.282 96 G C 0.080 174.952 174.900 -0.046 0.000 1.257 96 G CA 0.701 45.773 45.100 -0.047 0.000 0.956 96 G HN 0.786 nan 8.290 nan 0.000 0.560 97 D N -0.440 119.970 120.400 0.017 0.000 2.149 97 D HA -0.059 4.580 4.640 -0.001 0.000 0.198 97 D C 2.528 178.812 176.300 -0.026 0.000 0.990 97 D CA 1.471 55.513 54.000 0.069 0.000 0.839 97 D CB -0.189 40.730 40.800 0.198 0.000 0.948 97 D HN 0.331 nan 8.370 nan 0.000 0.460 98 L N 1.230 122.388 121.223 -0.108 0.000 2.056 98 L HA -0.118 4.221 4.340 -0.001 0.000 0.207 98 L C 2.061 178.676 176.870 -0.424 0.000 1.078 98 L CA 1.769 56.353 54.840 -0.428 0.000 0.749 98 L CB -0.490 41.395 42.059 -0.290 0.000 0.901 98 L HN -0.137 nan 8.230 nan 0.000 0.433 99 K N -0.594 119.606 120.400 -0.334 0.000 2.032 99 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 99 K C 1.989 178.447 176.600 -0.237 0.000 1.048 99 K CA 1.509 57.591 56.287 -0.343 0.000 0.927 99 K CB -0.290 32.027 32.500 -0.304 0.000 0.712 99 K HN 0.436 nan 8.250 nan 0.000 0.441 100 A N 0.874 123.598 122.820 -0.161 0.000 1.933 100 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 100 A C 2.297 179.829 177.584 -0.086 0.000 1.175 100 A CA 1.853 53.833 52.037 -0.095 0.000 0.628 100 A CB -0.743 18.230 19.000 -0.045 0.000 0.814 100 A HN 0.509 nan 8.150 nan 0.000 0.444 101 A N -0.176 122.560 122.820 -0.139 0.000 1.930 101 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 101 A C 2.102 179.628 177.584 -0.097 0.000 1.175 101 A CA 1.364 53.331 52.037 -0.117 0.000 0.627 101 A CB -0.535 18.303 19.000 -0.270 0.000 0.815 101 A HN 0.485 nan 8.150 nan 0.000 0.443 102 I N -0.336 120.128 120.570 -0.177 0.000 2.226 102 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 102 I C 2.495 178.670 176.117 0.097 0.000 1.100 102 I CA 1.656 62.934 61.300 -0.037 0.000 1.374 102 I CB -0.422 37.355 38.000 -0.372 0.000 1.057 102 I HN 0.442 nan 8.210 nan 0.000 0.413 103 E N 0.370 120.561 120.200 -0.015 0.000 2.077 103 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 103 E C 2.274 178.900 176.600 0.043 0.000 0.989 103 E CA 1.044 57.455 56.400 0.019 0.000 0.800 103 E CB -0.201 29.480 29.700 -0.033 0.000 0.746 103 E HN 0.355 nan 8.360 nan 0.000 0.452 104 R N 0.898 121.408 120.500 0.016 0.000 2.083 104 R HA -0.185 4.154 4.340 -0.001 0.000 0.237 104 R C 1.198 177.496 176.300 -0.004 0.000 1.137 104 R CA 1.982 58.087 56.100 0.008 0.000 0.951 104 R CB 0.020 30.324 30.300 0.006 0.000 0.851 104 R HN 0.089 nan 8.270 nan 0.000 0.434 105 D N -1.101 119.288 120.400 -0.019 0.000 2.305 105 D HA -0.032 4.608 4.640 -0.001 0.000 0.206 105 D C 0.959 177.053 176.300 -0.342 0.000 0.974 105 D CA 0.892 54.776 54.000 -0.192 0.000 0.871 105 D CB 0.172 40.804 40.800 -0.281 0.000 0.947 105 D HN 0.261 nan 8.370 nan 0.000 0.516 106 F N -0.956 119.022 119.950 0.045 0.000 2.706 106 F HA 0.314 4.841 4.527 -0.001 0.000 0.308 106 F C 1.973 177.806 175.800 0.054 0.000 1.095 106 F CA 0.233 58.282 58.000 0.081 0.000 1.244 106 F CB 1.017 40.112 39.000 0.157 0.000 1.063 106 F HN 0.026 nan 8.300 nan 0.000 0.582 107 G N 0.549 109.450 108.800 0.169 0.000 2.383 107 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.229 107 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.229 107 G C 0.307 175.256 174.900 0.081 0.000 1.089 107 G CA 0.238 45.397 45.100 0.099 0.000 0.640 107 G HN 0.781 nan 8.290 nan 0.000 0.510 108 S N -1.959 113.807 115.700 0.109 0.000 2.578 108 S HA 0.613 5.082 4.470 -0.001 0.000 0.272 108 S C 0.636 175.263 174.600 0.046 0.000 1.145 108 S CA 0.299 58.525 58.200 0.044 0.000 0.835 108 S CB 1.523 64.733 63.200 0.015 0.000 1.104 108 S HN 1.030 nan 8.310 nan 0.000 0.458 109 V N 1.194 121.088 119.914 -0.034 0.000 2.343 109 V HA -0.139 3.981 4.120 -0.001 0.000 0.247 109 V C 2.039 178.093 176.094 -0.066 0.000 1.051 109 V CA 2.401 64.664 62.300 -0.061 0.000 1.036 109 V CB -0.887 30.835 31.823 -0.170 0.000 0.654 109 V HN 0.919 nan 8.190 nan 0.000 0.451 110 D N -0.029 120.316 120.400 -0.092 0.000 2.178 110 D HA -0.110 4.529 4.640 -0.001 0.000 0.202 110 D C 2.060 178.308 176.300 -0.087 0.000 0.974 110 D CA 0.861 54.785 54.000 -0.126 0.000 0.841 110 D CB -0.371 40.370 40.800 -0.098 0.000 0.953 110 D HN 0.369 nan 8.370 nan 0.000 0.478 111 N N 0.233 118.930 118.700 -0.005 0.000 2.120 111 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 111 N C 1.616 177.137 175.510 0.017 0.000 1.024 111 N CA 0.421 53.501 53.050 0.049 0.000 0.852 111 N CB -0.601 37.972 38.487 0.143 0.000 1.003 111 N HN 0.221 nan 8.380 nan 0.000 0.424 112 F N 2.150 121.990 119.950 -0.184 0.000 2.095 112 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 112 F C 1.903 177.569 175.800 -0.223 0.000 1.104 112 F CA 1.545 59.217 58.000 -0.547 0.000 1.232 112 F CB -0.287 38.205 39.000 -0.848 0.000 0.987 112 F HN -0.096 nan 8.300 nan 0.000 0.475 113 K N 0.397 120.331 120.400 -0.778 0.000 2.057 113 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 113 K C 2.382 178.857 176.600 -0.208 0.000 1.049 113 K CA 1.255 57.090 56.287 -0.753 0.000 0.931 113 K CB -0.626 31.383 32.500 -0.819 0.000 0.714 113 K HN 0.388 nan 8.250 nan 0.000 0.440 114 A N 1.650 124.382 122.820 -0.146 0.000 1.902 114 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 114 A C 1.955 179.542 177.584 0.006 0.000 1.181 114 A CA 1.485 53.506 52.037 -0.026 0.000 0.623 114 A CB -0.266 18.725 19.000 -0.016 0.000 0.818 114 A HN 0.150 nan 8.150 nan 0.000 0.443 115 E N -1.011 119.185 120.200 -0.008 0.000 2.072 115 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 115 E C 1.721 178.354 176.600 0.056 0.000 0.985 115 E CA 0.848 57.285 56.400 0.061 0.000 0.801 115 E CB -0.510 29.296 29.700 0.176 0.000 0.750 115 E HN 0.685 nan 8.360 nan 0.000 0.452 116 F N 2.057 121.919 119.950 -0.147 0.000 2.134 116 F HA -0.172 4.355 4.527 -0.001 0.000 0.299 116 F C 2.129 177.905 175.800 -0.040 0.000 1.097 116 F CA 1.602 59.559 58.000 -0.072 0.000 1.264 116 F CB 0.117 39.046 39.000 -0.117 0.000 1.001 116 F HN 0.004 nan 8.300 nan 0.000 0.479 117 E N 0.019 120.333 120.200 0.189 0.000 2.077 117 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 117 E C 2.175 178.743 176.600 -0.054 0.000 0.989 117 E CA 1.406 57.853 56.400 0.077 0.000 0.800 117 E CB -0.226 29.570 29.700 0.161 0.000 0.746 117 E HN 0.359 nan 8.360 nan 0.000 0.452 118 K N 0.572 120.953 120.400 -0.032 0.000 2.026 118 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 118 K C 2.148 178.694 176.600 -0.090 0.000 1.048 118 K CA 1.156 57.417 56.287 -0.043 0.000 0.929 118 K CB -0.091 32.406 32.500 -0.005 0.000 0.713 118 K HN 0.094 nan 8.250 nan 0.000 0.439 119 A N 0.999 123.740 122.820 -0.132 0.000 1.898 119 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 119 A C 2.293 179.722 177.584 -0.258 0.000 1.181 119 A CA 1.793 53.730 52.037 -0.166 0.000 0.620 119 A CB -0.699 18.195 19.000 -0.176 0.000 0.819 119 A HN 0.469 nan 8.150 nan 0.000 0.442 120 A N -0.283 122.294 122.820 -0.405 0.000 1.930 120 A HA 0.203 4.523 4.320 -0.001 0.000 0.217 120 A C 2.426 179.840 177.584 -0.284 0.000 1.175 120 A CA 1.942 53.714 52.037 -0.442 0.000 0.627 120 A CB -0.808 17.849 19.000 -0.571 0.000 0.815 120 A HN 1.005 nan 8.150 nan 0.000 0.443 121 A N -1.021 121.677 122.820 -0.203 0.000 1.970 121 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 121 A C 2.222 179.755 177.584 -0.084 0.000 1.170 121 A CA 1.615 53.568 52.037 -0.140 0.000 0.645 121 A CB -0.449 18.493 19.000 -0.097 0.000 0.816 121 A HN 0.399 nan 8.150 nan 0.000 0.447 122 S N -0.657 115.000 115.700 -0.072 0.000 2.562 122 S HA 0.054 4.524 4.470 -0.001 0.000 0.221 122 S C 1.063 175.665 174.600 0.004 0.000 0.975 122 S CA -0.005 58.183 58.200 -0.020 0.000 0.918 122 S CB -0.184 63.002 63.200 -0.023 0.000 0.772 122 S HN 0.484 nan 8.310 nan 0.000 0.531 123 R N 1.987 122.459 120.500 -0.048 0.000 2.309 123 R HA 0.204 4.544 4.340 -0.001 0.000 0.331 123 R C -0.932 175.353 176.300 -0.025 0.000 1.116 123 R CA -0.775 55.300 56.100 -0.042 0.000 0.970 123 R CB -1.364 28.866 30.300 -0.116 0.000 1.024 123 R HN 0.073 nan 8.270 nan 0.000 0.472 124 F N 4.664 124.557 119.950 -0.096 0.000 2.427 124 F HA 0.487 5.014 4.527 -0.001 0.000 0.352 124 F C 1.207 176.932 175.800 -0.124 0.000 1.100 124 F CA 1.435 59.378 58.000 -0.095 0.000 1.191 124 F CB 0.746 39.704 39.000 -0.070 0.000 1.128 124 F HN 0.867 nan 8.300 nan 0.000 0.533 125 G N 3.235 111.559 108.800 -0.793 0.000 2.542 125 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.235 125 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.235 125 G C -0.785 173.805 174.900 -0.517 0.000 1.286 125 G CA -0.438 44.316 45.100 -0.578 0.000 0.904 125 G HN 0.842 nan 8.290 nan 0.000 0.577 126 S N 0.442 115.767 115.700 -0.624 0.000 2.586 126 S HA 0.807 5.276 4.470 -0.001 0.000 0.274 126 S C 0.768 174.978 174.600 -0.650 0.000 1.281 126 S CA 0.931 58.528 58.200 -1.004 0.000 1.035 126 S CB 1.170 63.230 63.200 -1.900 0.000 0.962 126 S HN 2.256 nan 8.310 nan 0.000 0.512 127 G N 0.655 109.154 108.800 -0.502 0.000 2.336 127 G HA2 0.420 4.379 3.960 -0.001 0.000 0.286 127 G HA3 0.420 4.379 3.960 -0.001 0.000 0.286 127 G C -2.617 172.204 174.900 -0.132 0.000 1.269 127 G CA -0.875 44.223 45.100 -0.002 0.000 0.873 127 G HN 0.558 nan 8.290 nan 0.000 0.494 128 W N -0.125 121.079 121.300 -0.160 0.000 3.127 128 W HA 0.752 5.412 4.660 -0.000 0.000 0.330 128 W C 0.052 176.205 176.519 -0.611 0.000 1.187 128 W CA -0.149 56.894 57.345 -0.504 0.000 1.198 128 W CB 2.455 31.469 29.460 -0.742 0.000 1.408 128 W HN 0.936 nan 8.180 nan 0.000 0.529 129 A N 1.882 124.342 122.820 -0.600 0.000 2.324 129 A HA 0.905 5.224 4.320 -0.001 0.000 0.330 129 A C -1.888 175.395 177.584 -0.502 0.000 1.165 129 A CA -0.494 51.187 52.037 -0.595 0.000 0.813 129 A CB 0.593 19.030 19.000 -0.939 0.000 1.197 129 A HN 0.656 nan 8.150 nan 0.000 0.484 130 W N 1.025 122.394 121.300 0.114 0.000 2.936 130 W HA 0.553 5.213 4.660 -0.000 0.000 0.338 130 W C -0.763 176.046 176.519 0.482 0.000 1.121 130 W CA -0.629 56.903 57.345 0.311 0.000 1.209 130 W CB 1.909 31.465 29.460 0.160 0.000 1.420 130 W HN 0.548 nan 8.180 nan 0.000 0.516 131 L N 4.835 126.515 121.223 0.762 0.000 2.257 131 L HA 0.738 5.077 4.340 -0.001 0.000 0.290 131 L C -0.354 176.767 176.870 0.419 0.000 1.044 131 L CA -0.725 54.475 54.840 0.600 0.000 0.810 131 L CB 0.246 42.610 42.059 0.509 0.000 1.193 131 L HN 0.312 nan 8.230 nan 0.000 0.425 132 V N 3.078 123.207 119.914 0.358 0.000 3.046 132 V HA 0.657 4.776 4.120 -0.001 0.000 0.316 132 V C -0.926 175.321 176.094 0.256 0.000 1.104 132 V CA -1.060 61.377 62.300 0.228 0.000 1.006 132 V CB 1.884 33.791 31.823 0.141 0.000 1.058 132 V HN 0.712 nan 8.190 nan 0.000 0.440 133 L N 2.452 123.830 121.223 0.258 0.000 2.280 133 L HA 0.641 4.981 4.340 -0.001 0.000 0.287 133 L C -0.200 176.789 176.870 0.198 0.000 1.023 133 L CA -0.249 54.755 54.840 0.273 0.000 0.819 133 L CB 0.998 43.277 42.059 0.366 0.000 1.212 133 L HN 0.801 nan 8.230 nan 0.000 0.420 134 K N 4.531 125.017 120.400 0.142 0.000 2.354 134 K HA 0.686 5.005 4.320 -0.001 0.000 0.257 134 K C 0.735 177.377 176.600 0.069 0.000 1.062 134 K CA 0.230 56.573 56.287 0.092 0.000 0.971 134 K CB 1.089 33.635 32.500 0.077 0.000 1.305 134 K HN 0.831 nan 8.250 nan 0.000 0.449 135 G N 1.947 110.779 108.800 0.052 0.000 2.308 135 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.221 135 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.221 135 G C 0.270 175.182 174.900 0.019 0.000 1.032 135 G CA 0.101 45.218 45.100 0.029 0.000 0.623 135 G HN 0.658 nan 8.290 nan 0.000 0.506 136 D N -0.829 119.598 120.400 0.046 0.000 4.291 136 D HA -0.065 4.575 4.640 -0.001 0.000 0.112 136 D C 0.059 176.413 176.300 0.090 0.000 0.453 136 D CA 0.951 54.988 54.000 0.062 0.000 0.629 136 D CB -0.981 39.835 40.800 0.026 0.000 1.579 136 D HN 0.717 nan 8.370 nan 0.000 0.159 137 K N 1.368 121.820 120.400 0.086 0.000 2.397 137 K HA 0.565 4.885 4.320 -0.001 0.000 0.253 137 K C -0.348 176.307 176.600 0.091 0.000 0.932 137 K CA -0.549 55.773 56.287 0.059 0.000 0.795 137 K CB 1.723 34.224 32.500 0.002 0.000 1.159 137 K HN -0.092 nan 8.250 nan 0.000 0.424 138 L N 2.830 124.105 121.223 0.087 0.000 2.417 138 L HA 0.525 4.864 4.340 -0.001 0.000 0.268 138 L C -0.017 176.912 176.870 0.098 0.000 1.158 138 L CA -0.212 54.729 54.840 0.169 0.000 0.819 138 L CB 1.346 43.557 42.059 0.253 0.000 1.112 138 L HN 0.811 nan 8.230 nan 0.000 0.458 139 A N 2.598 125.616 122.820 0.329 0.000 2.572 139 A HA 0.735 5.055 4.320 -0.001 0.000 0.295 139 A C -1.291 176.634 177.584 0.569 0.000 1.072 139 A CA -0.496 51.761 52.037 0.367 0.000 0.691 139 A CB 1.744 20.861 19.000 0.195 0.000 1.291 139 A HN 0.308 nan 8.150 nan 0.000 0.404 140 V N 1.627 121.895 119.914 0.590 0.000 2.394 140 V HA 0.640 4.759 4.120 -0.001 0.000 0.282 140 V C 0.057 176.342 176.094 0.319 0.000 1.031 140 V CA -0.092 62.506 62.300 0.497 0.000 0.881 140 V CB 1.051 33.164 31.823 0.482 0.000 0.982 140 V HN 1.354 nan 8.190 nan 0.000 0.451 141 V N 2.151 122.247 119.914 0.302 0.000 3.130 141 V HA 1.013 5.132 4.120 -0.001 0.000 0.310 141 V C -0.424 175.828 176.094 0.263 0.000 1.158 141 V CA -0.564 61.879 62.300 0.239 0.000 1.029 141 V CB 2.212 34.164 31.823 0.215 0.000 1.057 141 V HN 0.911 nan 8.190 nan 0.000 0.436 142 S N 0.676 116.503 115.700 0.212 0.000 2.599 142 S HA 0.953 5.422 4.470 -0.001 0.000 0.287 142 S C -0.374 174.386 174.600 0.267 0.000 1.105 142 S CA 0.011 58.337 58.200 0.210 0.000 0.899 142 S CB 1.991 65.208 63.200 0.028 0.000 1.100 142 S HN 2.101 nan 8.310 nan 0.000 0.482 143 T N -1.115 113.644 114.554 0.341 0.000 2.906 143 T HA 0.841 5.191 4.350 -0.001 0.000 0.295 143 T C -0.101 174.743 174.700 0.239 0.000 1.075 143 T CA -0.718 61.561 62.100 0.299 0.000 1.005 143 T CB 1.214 70.322 68.868 0.401 0.000 1.136 143 T HN 1.325 nan 8.240 nan 0.000 0.498 144 A N 2.369 125.293 122.820 0.173 0.000 2.340 144 A HA 0.702 5.021 4.320 -0.001 0.000 0.268 144 A C 0.872 178.586 177.584 0.217 0.000 1.100 144 A CA -0.422 51.688 52.037 0.121 0.000 0.803 144 A CB -0.586 18.456 19.000 0.070 0.000 1.043 144 A HN 1.068 nan 8.150 nan 0.000 0.488 145 N N -0.085 118.720 118.700 0.174 0.000 1.222 145 N HA -0.182 4.558 4.740 -0.001 0.000 0.134 145 N C 0.050 176.038 175.510 0.796 0.000 0.787 145 N CA 1.550 54.836 53.050 0.394 0.000 0.929 145 N CB -0.666 37.980 38.487 0.265 0.000 1.170 145 N HN 0.753 nan 8.380 nan 0.000 0.541 146 Q N 1.895 122.016 119.800 0.534 0.000 2.189 146 Q HA 0.246 4.586 4.340 -0.001 0.000 0.221 146 Q C -0.870 175.194 176.000 0.105 0.000 0.848 146 Q CA 0.069 56.041 55.803 0.283 0.000 1.007 146 Q CB -0.164 28.573 28.738 -0.000 0.000 1.116 146 Q HN 0.392 nan 8.270 nan 0.000 0.481 147 D N 0.887 121.388 120.400 0.169 0.000 2.382 147 D HA 0.120 4.759 4.640 -0.001 0.000 0.240 147 D C -0.088 176.223 176.300 0.018 0.000 1.146 147 D CA 0.358 54.402 54.000 0.072 0.000 0.897 147 D CB 1.108 41.965 40.800 0.096 0.000 1.197 147 D HN -0.092 nan 8.370 nan 0.000 0.432 148 S N 0.408 116.028 115.700 -0.132 0.000 2.542 148 S HA 0.437 4.906 4.470 -0.001 0.000 0.293 148 S C -2.092 172.270 174.600 -0.397 0.000 1.089 148 S CA -1.665 56.307 58.200 -0.381 0.000 0.961 148 S CB 1.861 64.805 63.200 -0.426 0.000 1.062 148 S HN 0.095 nan 8.310 nan 0.000 0.483 149 P HA -0.051 nan 4.420 nan 0.000 0.222 149 P C 1.402 178.545 177.300 -0.261 0.000 1.147 149 P CA 0.828 63.691 63.100 -0.395 0.000 0.790 149 P CB -0.031 31.381 31.700 -0.481 0.000 0.780 150 L N -1.511 119.533 121.223 -0.298 0.000 2.353 150 L HA -0.046 4.293 4.340 -0.001 0.000 0.220 150 L C 2.601 179.406 176.870 -0.107 0.000 1.133 150 L CA 1.086 55.829 54.840 -0.161 0.000 0.798 150 L CB -0.782 41.183 42.059 -0.158 0.000 0.922 150 L HN -0.052 nan 8.230 nan 0.000 0.445 151 M N -0.787 118.740 119.600 -0.121 0.000 2.562 151 M HA 0.135 4.614 4.480 -0.001 0.000 0.257 151 M C 1.050 177.320 176.300 -0.049 0.000 1.099 151 M CA 0.603 55.860 55.300 -0.073 0.000 1.099 151 M CB -0.153 32.406 32.600 -0.069 0.000 1.427 151 M HN 0.322 nan 8.290 nan 0.000 0.489 152 G N 0.414 109.181 108.800 -0.056 0.000 2.707 152 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 152 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 152 G C 0.064 174.949 174.900 -0.025 0.000 1.315 152 G CA -0.567 44.513 45.100 -0.034 0.000 0.832 152 G HN 0.276 nan 8.290 nan 0.000 0.573 153 E N -0.078 120.115 120.200 -0.012 0.000 2.072 153 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 153 E C 2.980 179.581 176.600 0.003 0.000 0.985 153 E CA 1.786 58.185 56.400 -0.002 0.000 0.801 153 E CB -0.433 29.270 29.700 0.005 0.000 0.750 153 E HN 0.966 nan 8.360 nan 0.000 0.452 154 A N 1.077 123.898 122.820 0.002 0.000 1.933 154 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 154 A C 2.269 179.856 177.584 0.006 0.000 1.175 154 A CA 1.141 53.181 52.037 0.005 0.000 0.628 154 A CB -0.498 18.505 19.000 0.005 0.000 0.814 154 A HN 0.146 nan 8.150 nan 0.000 0.444 155 I N -0.372 120.199 120.570 0.001 0.000 2.296 155 I HA -0.134 4.036 4.170 -0.001 0.000 0.242 155 I C 2.665 178.788 176.117 0.010 0.000 1.087 155 I CA 1.541 62.843 61.300 0.003 0.000 1.393 155 I CB -0.065 37.931 38.000 -0.006 0.000 1.093 155 I HN 0.471 nan 8.210 nan 0.000 0.421 156 S N -0.187 115.515 115.700 0.002 0.000 2.517 156 S HA 0.215 4.684 4.470 -0.001 0.000 0.214 156 S C 1.667 176.285 174.600 0.028 0.000 0.991 156 S CA 0.434 58.641 58.200 0.012 0.000 0.906 156 S CB 0.668 63.856 63.200 -0.020 0.000 0.789 156 S HN 0.586 nan 8.310 nan 0.000 0.513 157 G N 0.617 109.430 108.800 0.021 0.000 2.162 157 G HA2 0.003 3.962 3.960 -0.001 0.000 0.260 157 G HA3 0.003 3.962 3.960 -0.001 0.000 0.260 157 G C 0.201 175.120 174.900 0.032 0.000 0.976 157 G CA 0.094 45.212 45.100 0.030 0.000 0.655 157 G HN 1.484 nan 8.290 nan 0.000 0.533 158 A N -1.345 121.484 122.820 0.015 0.000 2.564 158 A HA 1.091 5.411 4.320 -0.001 0.000 0.288 158 A C -0.005 177.562 177.584 -0.028 0.000 1.164 158 A CA 0.597 52.639 52.037 0.008 0.000 0.712 158 A CB 1.435 20.443 19.000 0.014 0.000 1.303 158 A HN 2.091 nan 8.150 nan 0.000 0.418 159 S N -1.476 114.208 115.700 -0.026 0.000 2.636 159 S HA 0.914 5.384 4.470 -0.001 0.000 0.268 159 S C -0.137 174.452 174.600 -0.019 0.000 1.159 159 S CA 0.254 58.433 58.200 -0.035 0.000 0.815 159 S CB 0.780 63.975 63.200 -0.009 0.000 1.130 159 S HN 2.922 nan 8.310 nan 0.000 0.471 160 G N -0.029 108.769 108.800 -0.004 0.000 2.497 160 G HA2 0.274 4.233 3.960 -0.001 0.000 0.686 160 G HA3 0.274 4.233 3.960 -0.001 0.000 0.686 160 G C -1.176 173.759 174.900 0.059 0.000 1.288 160 G CA -0.597 44.533 45.100 0.049 0.000 0.899 160 G HN 1.645 nan 8.290 nan 0.000 0.608 161 F N 2.902 122.838 119.950 -0.023 0.000 2.444 161 F HA 0.600 5.126 4.527 -0.001 0.000 0.360 161 F C -1.729 174.072 175.800 0.002 0.000 1.106 161 F CA -2.495 55.488 58.000 -0.027 0.000 1.170 161 F CB 1.172 40.175 39.000 0.005 0.000 1.113 161 F HN 0.271 nan 8.300 nan 0.000 0.521 162 P HA 0.033 nan 4.420 nan 0.000 0.271 162 P C 0.522 177.525 177.300 -0.494 0.000 1.220 162 P CA 0.076 62.937 63.100 -0.399 0.000 0.768 162 P CB 0.717 32.160 31.700 -0.430 0.000 0.848 163 I N 2.591 123.115 120.570 -0.077 0.000 2.556 163 I HA 0.096 4.266 4.170 -0.001 0.000 0.251 163 I C 1.118 177.296 176.117 0.101 0.000 1.105 163 I CA 1.553 62.877 61.300 0.042 0.000 1.436 163 I CB -0.775 37.345 38.000 0.200 0.000 1.139 163 I HN 0.377 nan 8.210 nan 0.000 0.438 164 M N -1.151 118.576 119.600 0.212 0.000 2.880 164 M HA 0.759 5.238 4.480 -0.001 0.000 0.269 164 M C -0.669 175.878 176.300 0.412 0.000 1.248 164 M CA -0.624 54.819 55.300 0.239 0.000 0.821 164 M CB 1.739 34.398 32.600 0.099 0.000 1.650 164 M HN -0.088 nan 8.290 nan 0.000 0.479 165 G N 0.154 109.164 108.800 0.349 0.000 2.677 165 G HA2 0.679 4.638 3.960 -0.001 0.000 0.291 165 G HA3 0.679 4.638 3.960 -0.001 0.000 0.291 165 G C -2.772 172.148 174.900 0.034 0.000 1.435 165 G CA -0.825 44.348 45.100 0.121 0.000 0.826 165 G HN 1.037 nan 8.290 nan 0.000 0.491 166 L N 0.876 121.892 121.223 -0.345 0.000 2.356 166 L HA 0.626 4.965 4.340 -0.001 0.000 0.277 166 L C -0.867 175.438 176.870 -0.942 0.000 0.996 166 L CA -0.856 53.552 54.840 -0.720 0.000 0.822 166 L CB 1.873 43.286 42.059 -1.075 0.000 1.256 166 L HN 0.482 nan 8.230 nan 0.000 0.413 167 D N 3.249 122.737 120.400 -1.520 0.000 2.343 167 D HA 0.179 4.819 4.640 -0.001 0.000 0.255 167 D C 0.586 176.347 176.300 -0.899 0.000 1.187 167 D CA 0.150 52.924 54.000 -2.043 0.000 0.875 167 D CB 1.261 40.712 40.800 -2.248 0.000 1.136 167 D HN 0.415 nan 8.370 nan 0.000 0.469 168 V N 1.593 121.071 119.914 -0.726 0.000 3.176 168 V HA 0.378 4.498 4.120 -0.001 0.000 0.332 168 V C 0.155 176.125 176.094 -0.206 0.000 1.414 168 V CA -0.983 61.127 62.300 -0.317 0.000 1.133 168 V CB -1.092 30.537 31.823 -0.323 0.000 1.088 168 V HN 0.262 nan 8.190 nan 0.000 0.473 169 W N 1.627 122.543 121.300 -0.641 0.000 2.209 169 W HA 0.289 4.948 4.660 -0.002 0.000 0.344 169 W C 1.627 177.728 176.519 -0.698 0.000 1.285 169 W CA 0.238 57.195 57.345 -0.647 0.000 1.267 169 W CB 0.285 29.172 29.460 -0.954 0.000 1.167 169 W HN 0.274 nan 8.180 nan 0.000 0.574 170 E N 0.559 120.486 120.200 -0.456 0.000 2.118 170 E HA -0.288 4.062 4.350 -0.001 0.000 0.195 170 E C 2.010 178.222 176.600 -0.648 0.000 0.992 170 E CA 1.692 57.647 56.400 -0.742 0.000 0.804 170 E CB -0.323 29.113 29.700 -0.440 0.000 0.741 170 E HN 0.654 nan 8.360 nan 0.000 0.458 171 H N -0.399 118.470 119.070 -0.336 0.000 2.489 171 H HA 0.053 4.608 4.556 -0.001 0.000 0.295 171 H C 1.826 176.835 175.328 -0.533 0.000 1.082 171 H CA 0.926 56.718 56.048 -0.427 0.000 1.295 171 H CB -0.093 29.303 29.762 -0.609 0.000 1.380 171 H HN 0.118 nan 8.280 nan 0.000 0.548 172 A N 0.991 123.467 122.820 -0.574 0.000 2.119 172 A HA -0.075 4.244 4.320 -0.001 0.000 0.217 172 A C 1.428 178.753 177.584 -0.431 0.000 1.153 172 A CA 0.962 52.730 52.037 -0.448 0.000 0.692 172 A CB -0.626 18.140 19.000 -0.389 0.000 0.799 172 A HN 0.777 nan 8.150 nan 0.000 0.458 173 Y N -6.837 113.126 120.300 -0.562 0.000 2.729 173 Y HA 0.438 4.988 4.550 -0.001 0.000 0.266 173 Y C 1.123 176.972 175.900 -0.085 0.000 1.064 173 Y CA -0.781 57.020 58.100 -0.499 0.000 1.251 173 Y CB -0.442 37.282 38.460 -1.227 0.000 1.379 173 Y HN -0.003 nan 8.280 nan 0.000 0.569 174 F N 1.695 121.402 119.950 -0.404 0.000 2.102 174 F HA -0.116 4.409 4.527 -0.004 0.000 0.298 174 F C 1.851 177.589 175.800 -0.104 0.000 1.105 174 F CA 1.995 59.834 58.000 -0.267 0.000 1.239 174 F CB -0.120 38.713 39.000 -0.279 0.000 0.991 174 F HN 0.107 nan 8.300 nan 0.000 0.474 175 L N 0.111 121.401 121.223 0.113 0.000 2.046 175 L HA -0.251 4.089 4.340 -0.001 0.000 0.208 175 L C 2.496 179.294 176.870 -0.119 0.000 1.077 175 L CA 2.004 56.870 54.840 0.042 0.000 0.747 175 L CB -0.620 41.474 42.059 0.059 0.000 0.896 175 L HN 0.158 nan 8.230 nan 0.000 0.432 176 K N -0.518 119.786 120.400 -0.159 0.000 2.166 176 K HA -0.043 4.277 4.320 -0.001 0.000 0.201 176 K C 1.555 177.837 176.600 -0.530 0.000 1.052 176 K CA 0.952 56.990 56.287 -0.415 0.000 0.969 176 K CB 0.192 32.315 32.500 -0.629 0.000 0.761 176 K HN 0.138 nan 8.250 nan 0.000 0.459 177 F N 1.050 120.960 119.950 -0.066 0.000 2.706 177 F HA 0.248 4.776 4.527 0.001 0.000 0.308 177 F C 0.742 176.474 175.800 -0.113 0.000 1.095 177 F CA -0.535 57.448 58.000 -0.028 0.000 1.244 177 F CB 0.316 39.366 39.000 0.084 0.000 1.063 177 F HN 0.001 nan 8.300 nan 0.000 0.582 178 Q N 0.876 120.545 119.800 -0.220 0.000 1.918 178 Q HA -0.414 3.926 4.340 -0.001 0.000 0.390 178 Q C 0.808 176.716 176.000 -0.154 0.000 0.761 178 Q CA 2.125 57.608 55.803 -0.533 0.000 0.885 178 Q CB -1.333 27.126 28.738 -0.466 0.000 3.219 178 Q HN 0.684 nan 8.270 nan 0.000 0.778 179 N N 0.391 119.062 118.700 -0.049 0.000 2.314 179 N HA 0.135 4.874 4.740 -0.001 0.000 0.200 179 N C -0.041 175.549 175.510 0.133 0.000 1.135 179 N CA -0.161 52.948 53.050 0.098 0.000 0.835 179 N CB 0.174 38.697 38.487 0.060 0.000 0.989 179 N HN 0.155 nan 8.380 nan 0.000 0.478 180 R N 1.337 121.916 120.500 0.132 0.000 4.496 180 R HA 0.148 4.487 4.340 -0.001 0.000 0.211 180 R C 1.252 177.534 176.300 -0.030 0.000 1.738 180 R CA -0.259 55.888 56.100 0.079 0.000 1.528 180 R CB 0.061 30.435 30.300 0.122 0.000 1.414 180 R HN 0.293 nan 8.270 nan 0.000 0.812 181 R N 1.391 121.799 120.500 -0.154 0.000 2.091 181 R HA -0.115 4.224 4.340 -0.001 0.000 0.238 181 R C -0.860 175.246 176.300 -0.323 0.000 1.136 181 R CA 1.506 57.305 56.100 -0.502 0.000 0.959 181 R CB -0.530 29.464 30.300 -0.510 0.000 0.856 181 R HN 0.253 nan 8.270 nan 0.000 0.437 182 P HA -0.133 nan 4.420 nan 0.000 0.218 182 P C 0.343 177.578 177.300 -0.108 0.000 1.148 182 P CA 1.341 64.367 63.100 -0.122 0.000 0.822 182 P CB -0.044 31.624 31.700 -0.054 0.000 0.784 183 D N -2.008 118.348 120.400 -0.073 0.000 2.144 183 D HA -0.177 4.463 4.640 -0.001 0.000 0.200 183 D C 1.840 178.010 176.300 -0.217 0.000 0.978 183 D CA 1.074 55.074 54.000 -0.001 0.000 0.833 183 D CB -0.883 40.042 40.800 0.208 0.000 0.961 183 D HN 0.205 nan 8.370 nan 0.000 0.470 184 Y N 1.537 121.333 120.300 -0.840 0.000 2.181 184 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 184 Y C 2.119 177.711 175.900 -0.513 0.000 1.146 184 Y CA 1.076 58.423 58.100 -1.254 0.000 1.164 184 Y CB -0.494 37.133 38.460 -1.389 0.000 0.982 184 Y HN -0.110 nan 8.280 nan 0.000 0.515 185 I N 0.352 120.593 120.570 -0.549 0.000 2.208 185 I HA -0.348 3.821 4.170 -0.001 0.000 0.245 185 I C 2.368 178.282 176.117 -0.338 0.000 1.097 185 I CA 1.745 62.746 61.300 -0.497 0.000 1.363 185 I CB -0.411 37.388 38.000 -0.336 0.000 1.051 185 I HN 0.152 nan 8.210 nan 0.000 0.413 186 K N 0.381 120.694 120.400 -0.144 0.000 2.063 186 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 186 K C 2.077 178.692 176.600 0.025 0.000 1.048 186 K CA 1.229 57.541 56.287 0.041 0.000 0.928 186 K CB -0.115 32.446 32.500 0.100 0.000 0.713 186 K HN 0.235 nan 8.250 nan 0.000 0.442 187 E N 0.282 120.490 120.200 0.013 0.000 2.153 187 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 187 E C 1.759 178.313 176.600 -0.076 0.000 0.988 187 E CA 0.698 57.158 56.400 0.100 0.000 0.811 187 E CB -0.196 29.737 29.700 0.389 0.000 0.746 187 E HN 0.252 nan 8.360 nan 0.000 0.466 188 F N 0.297 120.034 119.950 -0.355 0.000 2.154 188 F HA -0.223 4.303 4.527 -0.001 0.000 0.301 188 F C 1.726 177.202 175.800 -0.539 0.000 1.087 188 F CA 1.407 59.084 58.000 -0.537 0.000 1.274 188 F CB -0.616 37.994 39.000 -0.649 0.000 1.009 188 F HN 0.029 nan 8.300 nan 0.000 0.485 189 W N 0.557 121.677 121.300 -0.300 0.000 2.392 189 W HA -0.193 4.467 4.660 -0.001 0.000 0.279 189 W C 2.003 178.275 176.519 -0.411 0.000 1.225 189 W CA 0.630 57.752 57.345 -0.371 0.000 1.233 189 W CB -0.538 28.838 29.460 -0.140 0.000 1.122 189 W HN -0.038 nan 8.180 nan 0.000 0.561 190 N N 0.073 118.599 118.700 -0.292 0.000 2.494 190 N HA -0.075 4.665 4.740 -0.001 0.000 0.182 190 N C 1.421 176.596 175.510 -0.559 0.000 1.076 190 N CA 1.619 54.361 53.050 -0.513 0.000 0.908 190 N CB 0.042 37.879 38.487 -1.082 0.000 0.967 190 N HN 0.263 nan 8.380 nan 0.000 0.449 191 V N -3.450 116.081 119.914 -0.639 0.000 3.398 191 V HA 0.289 4.408 4.120 -0.001 0.000 0.298 191 V C 0.741 176.418 176.094 -0.694 0.000 1.496 191 V CA -0.400 61.526 62.300 -0.623 0.000 1.044 191 V CB 0.023 31.394 31.823 -0.753 0.000 0.880 191 V HN -0.151 nan 8.190 nan 0.000 0.443 192 V N 3.428 122.737 119.914 -1.009 0.000 2.599 192 V HA 0.289 4.408 4.120 -0.001 0.000 0.300 192 V C 0.448 176.039 176.094 -0.837 0.000 1.034 192 V CA 0.331 61.951 62.300 -1.133 0.000 1.115 192 V CB 0.859 31.617 31.823 -1.775 0.000 0.934 192 V HN 0.687 nan 8.190 nan 0.000 0.485 193 N N 6.327 124.701 118.700 -0.543 0.000 2.555 193 N HA 0.142 4.881 4.740 -0.001 0.000 0.244 193 N C 0.375 175.750 175.510 -0.225 0.000 1.114 193 N CA 0.008 52.886 53.050 -0.286 0.000 0.963 193 N CB 0.006 38.424 38.487 -0.115 0.000 1.276 193 N HN 0.812 nan 8.380 nan 0.000 0.510 194 W N 1.470 122.731 121.300 -0.066 0.000 2.595 194 W HA -0.024 4.635 4.660 -0.001 0.000 0.257 194 W C 1.229 177.739 176.519 -0.014 0.000 1.267 194 W CA -0.288 57.028 57.345 -0.049 0.000 1.300 194 W CB 0.468 29.886 29.460 -0.071 0.000 1.120 194 W HN 0.433 nan 8.180 nan 0.000 0.618 195 D N 0.142 120.656 120.400 0.190 0.000 2.123 195 D HA -0.189 4.450 4.640 -0.001 0.000 0.200 195 D C 1.806 178.184 176.300 0.130 0.000 0.976 195 D CA 1.459 55.543 54.000 0.139 0.000 0.831 195 D CB -0.485 40.373 40.800 0.097 0.000 0.974 195 D HN 0.178 nan 8.370 nan 0.000 0.469 196 E N 1.100 121.362 120.200 0.103 0.000 2.072 196 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 196 E C 1.919 178.599 176.600 0.133 0.000 0.985 196 E CA 1.253 57.715 56.400 0.103 0.000 0.801 196 E CB -0.260 29.486 29.700 0.078 0.000 0.750 196 E HN 0.131 nan 8.360 nan 0.000 0.452 197 A N 0.977 123.879 122.820 0.137 0.000 1.883 197 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 197 A C 2.474 180.216 177.584 0.263 0.000 1.186 197 A CA 2.317 54.470 52.037 0.195 0.000 0.624 197 A CB -1.181 17.959 19.000 0.233 0.000 0.822 197 A HN 0.407 nan 8.150 nan 0.000 0.444 198 A N -0.355 122.618 122.820 0.254 0.000 1.933 198 A HA 0.161 4.480 4.320 -0.001 0.000 0.218 198 A C 2.487 180.222 177.584 0.251 0.000 1.175 198 A CA 2.108 54.296 52.037 0.251 0.000 0.628 198 A CB -0.945 18.164 19.000 0.182 0.000 0.814 198 A HN 1.086 nan 8.150 nan 0.000 0.444 199 A N -0.211 122.726 122.820 0.194 0.000 1.930 199 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 199 A C 2.241 179.943 177.584 0.197 0.000 1.175 199 A CA 1.411 53.546 52.037 0.164 0.000 0.627 199 A CB -0.421 18.657 19.000 0.129 0.000 0.815 199 A HN 0.553 nan 8.150 nan 0.000 0.443 200 R N -1.956 118.693 120.500 0.249 0.000 2.075 200 R HA -0.088 4.251 4.340 -0.001 0.000 0.232 200 R C 1.993 178.549 176.300 0.427 0.000 1.126 200 R CA 1.489 57.805 56.100 0.359 0.000 0.963 200 R CB -0.513 29.954 30.300 0.279 0.000 0.858 200 R HN 0.565 nan 8.270 nan 0.000 0.435 201 F N 1.659 121.745 119.950 0.226 0.000 2.126 201 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 201 F C 2.247 178.123 175.800 0.126 0.000 1.096 201 F CA 1.345 59.457 58.000 0.187 0.000 1.255 201 F CB -0.398 38.685 39.000 0.139 0.000 0.997 201 F HN -0.018 nan 8.300 nan 0.000 0.479 202 A N 0.084 122.930 122.820 0.043 0.000 1.933 202 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 202 A C 2.373 179.890 177.584 -0.111 0.000 1.175 202 A CA 1.694 53.683 52.037 -0.081 0.000 0.628 202 A CB -1.434 17.590 19.000 0.041 0.000 0.814 202 A HN 0.488 nan 8.150 nan 0.000 0.444 203 A N -1.495 121.303 122.820 -0.037 0.000 1.930 203 A HA 0.097 4.417 4.320 -0.001 0.000 0.215 203 A C 1.392 178.865 177.584 -0.185 0.000 1.176 203 A CA 1.435 53.427 52.037 -0.074 0.000 0.632 203 A CB -0.228 18.773 19.000 0.002 0.000 0.819 203 A HN 0.477 nan 8.150 nan 0.000 0.445 204 K N -1.640 118.638 120.400 -0.204 0.000 3.472 204 K HA -0.216 4.104 4.320 -0.001 0.000 0.315 204 K C -0.273 175.811 176.600 -0.860 0.000 1.320 204 K CA 1.640 57.738 56.287 -0.314 0.000 0.962 204 K CB -1.892 30.451 32.500 -0.261 0.000 1.251 204 K HN 0.871 nan 8.250 nan 0.000 0.443 205 K N 0.000 119.808 120.400 -0.987 0.000 2.780 205 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 205 K CA 0.000 55.527 56.287 -1.266 0.000 0.838 205 K CB 0.000 32.158 32.500 -0.569 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543