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 1hw5_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLGKPQTDPT LEWFLSHCHI HKYPSKSTLI HQGEKAETLY YIVKGSVAVL DATA SEQUENCE IKDEEGKEMI LSYLNQGDFI GELGLFEEGQ ERSAWVRAKT ACEVAEISYK DATA SEQUENCE KFRQLIQVNP DILMRLSAQM ARRLQVLAEK VGNLAFLDVT GRIAQTLLNL DATA SEQUENCE AKQPDAMTHP DGMQIKITRQ EIGQIVGCSR ETVGRILKML EDQNLISAHG DATA SEQUENCE KTIVVYGT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.108 176.094 0.023 0.000 1.182 1 V CA 0.000 62.314 62.300 0.024 0.000 1.235 1 V CB 0.000 31.835 31.823 0.021 0.000 1.184 2 L N 6.131 127.370 121.223 0.026 0.000 2.688 2 L HA 0.684 5.025 4.340 0.001 0.000 0.234 2 L C 1.246 178.130 176.870 0.022 0.000 1.192 2 L CA 1.639 56.494 54.840 0.025 0.000 0.984 2 L CB -0.079 41.998 42.059 0.030 0.000 1.232 2 L HN 1.257 nan 8.230 nan 0.000 0.465 3 G N -0.183 108.629 108.800 0.020 0.000 2.498 3 G HA2 -0.325 3.635 3.960 0.001 0.000 0.251 3 G HA3 -0.325 3.635 3.960 0.001 0.000 0.251 3 G C 1.034 175.945 174.900 0.019 0.000 1.170 3 G CA 0.133 45.243 45.100 0.018 0.000 0.944 3 G HN 0.165 nan 8.290 nan 0.000 0.567 4 K N 1.171 121.581 120.400 0.017 0.000 2.001 4 K HA -0.048 4.273 4.320 0.001 0.000 0.214 4 K C -1.122 175.491 176.600 0.021 0.000 1.050 4 K CA 1.870 58.167 56.287 0.017 0.000 0.934 4 K CB -1.443 31.066 32.500 0.014 0.000 0.718 4 K HN 0.581 nan 8.250 nan 0.000 0.443 5 P HA 0.179 nan 4.420 nan 0.000 0.285 5 P C -1.376 175.944 177.300 0.034 0.000 1.448 5 P CA -0.236 62.881 63.100 0.029 0.000 0.953 5 P CB 1.010 32.727 31.700 0.028 0.000 1.175 6 Q N 1.976 121.799 119.800 0.039 0.000 2.503 6 Q HA 0.238 4.578 4.340 0.001 0.000 0.227 6 Q C 0.774 176.808 176.000 0.056 0.000 1.109 6 Q CA -0.061 55.768 55.803 0.044 0.000 0.922 6 Q CB 0.609 29.373 28.738 0.042 0.000 1.249 6 Q HN 0.396 nan 8.270 nan 0.000 0.530 7 T N 2.050 116.637 114.554 0.056 0.000 3.046 7 T HA 0.062 4.412 4.350 0.001 0.000 0.242 7 T C -0.485 174.256 174.700 0.068 0.000 1.018 7 T CA 0.845 62.984 62.100 0.066 0.000 1.131 7 T CB -0.277 68.627 68.868 0.060 0.000 0.904 7 T HN 1.024 nan 8.240 nan 0.000 0.459 8 D N 0.961 121.397 120.400 0.060 0.000 10.932 8 D HA -0.114 4.526 4.640 0.001 0.000 0.349 8 D C -2.130 174.220 176.300 0.084 0.000 3.102 8 D CA 0.438 54.476 54.000 0.063 0.000 2.662 8 D CB -0.921 39.916 40.800 0.062 0.000 1.154 8 D HN 0.243 nan 8.370 nan 0.000 0.928 9 P HA -0.082 nan 4.420 nan 0.000 0.233 9 P C 1.203 178.620 177.300 0.196 0.000 1.167 9 P CA 0.744 63.915 63.100 0.120 0.000 0.770 9 P CB 0.198 31.948 31.700 0.084 0.000 0.837 10 T N 0.462 115.113 114.554 0.161 0.000 2.746 10 T HA -0.098 4.253 4.350 0.001 0.000 0.267 10 T C 1.700 176.614 174.700 0.358 0.000 1.039 10 T CA 0.774 63.023 62.100 0.248 0.000 1.142 10 T CB -0.717 68.240 68.868 0.149 0.000 0.866 10 T HN 0.031 nan 8.240 nan 0.000 0.444 11 L N 1.100 122.447 121.223 0.207 0.000 1.970 11 L HA -0.128 4.213 4.340 0.001 0.000 0.212 11 L C 2.676 179.655 176.870 0.182 0.000 1.071 11 L CA 1.824 56.752 54.840 0.148 0.000 0.751 11 L CB -0.489 41.603 42.059 0.056 0.000 0.889 11 L HN 0.270 nan 8.230 nan 0.000 0.432 12 E N -0.806 119.486 120.200 0.153 0.000 2.118 12 E HA -0.291 4.060 4.350 0.001 0.000 0.195 12 E C 1.689 178.376 176.600 0.146 0.000 0.992 12 E CA 1.517 57.983 56.400 0.110 0.000 0.804 12 E CB -0.533 29.225 29.700 0.095 0.000 0.741 12 E HN 0.685 nan 8.360 nan 0.000 0.458 13 W N 1.300 122.646 121.300 0.075 0.000 2.355 13 W HA -0.222 4.439 4.660 0.001 0.000 0.309 13 W C 2.185 178.839 176.519 0.225 0.000 1.206 13 W CA 1.681 59.099 57.345 0.122 0.000 1.284 13 W CB -0.822 28.711 29.460 0.123 0.000 1.145 13 W HN 0.067 nan 8.180 nan 0.000 0.502 14 F N 0.872 120.805 119.950 -0.029 0.000 2.046 14 F HA -0.263 4.265 4.527 0.001 0.000 0.297 14 F C 2.168 177.857 175.800 -0.185 0.000 1.123 14 F CA 2.537 60.382 58.000 -0.259 0.000 1.199 14 F CB -0.704 38.263 39.000 -0.056 0.000 0.972 14 F HN -0.164 nan 8.300 nan 0.000 0.474 15 L N 0.442 121.444 121.223 -0.368 0.000 2.131 15 L HA -0.216 4.124 4.340 0.001 0.000 0.210 15 L C 2.650 179.290 176.870 -0.383 0.000 1.092 15 L CA 1.468 56.042 54.840 -0.444 0.000 0.759 15 L CB -1.010 40.947 42.059 -0.170 0.000 0.903 15 L HN 0.406 nan 8.230 nan 0.000 0.435 16 S N -1.931 113.582 115.700 -0.312 0.000 2.547 16 S HA -0.155 4.316 4.470 0.001 0.000 0.235 16 S C 1.464 175.741 174.600 -0.538 0.000 0.980 16 S CA 0.589 58.575 58.200 -0.358 0.000 0.941 16 S CB -0.472 62.547 63.200 -0.302 0.000 0.763 16 S HN 0.508 nan 8.310 nan 0.000 0.532 17 H N -0.634 118.135 119.070 -0.503 0.000 2.652 17 H HA 0.372 4.929 4.556 0.001 0.000 0.274 17 H C -0.117 174.920 175.328 -0.484 0.000 1.021 17 H CA -0.258 55.506 56.048 -0.473 0.000 1.187 17 H CB 0.244 29.700 29.762 -0.512 0.000 1.505 17 H HN 0.429 nan 8.280 nan 0.000 0.530 18 C N 1.124 120.154 119.300 -0.449 0.000 2.529 18 C HA 0.354 4.814 4.460 0.001 0.000 0.329 18 C C 0.435 175.149 174.990 -0.460 0.000 1.194 18 C CA -0.869 57.897 59.018 -0.419 0.000 1.779 18 C CB 1.786 29.278 27.740 -0.413 0.000 2.322 18 C HN 0.441 nan 8.230 nan 0.000 0.500 19 H N 1.894 120.832 119.070 -0.219 0.000 2.527 19 H HA 0.446 5.002 4.556 0.001 0.000 0.321 19 H C -0.182 174.875 175.328 -0.452 0.000 1.087 19 H CA 0.126 55.985 56.048 -0.315 0.000 1.337 19 H CB 0.873 30.448 29.762 -0.312 0.000 1.440 19 H HN 0.453 nan 8.280 nan 0.000 0.490 20 I N 3.840 124.258 120.570 -0.254 0.000 2.385 20 I HA 0.259 4.429 4.170 0.001 0.000 0.294 20 I C 0.152 176.173 176.117 -0.161 0.000 0.988 20 I CA -0.289 60.919 61.300 -0.154 0.000 1.265 20 I CB 0.957 38.946 38.000 -0.018 0.000 1.388 20 I HN 0.537 nan 8.210 nan 0.000 0.480 21 H N 4.018 123.175 119.070 0.145 0.000 2.851 21 H HA 0.429 4.985 4.556 0.001 0.000 0.372 21 H C -0.811 174.570 175.328 0.088 0.000 1.158 21 H CA -1.032 55.062 56.048 0.076 0.000 1.159 21 H CB 2.724 32.529 29.762 0.071 0.000 1.757 21 H HN 0.411 nan 8.280 nan 0.000 0.546 22 K N 2.016 122.467 120.400 0.085 0.000 2.098 22 K HA 0.365 4.685 4.320 0.001 0.000 0.258 22 K C -1.326 175.225 176.600 -0.082 0.000 0.973 22 K CA -0.660 55.671 56.287 0.072 0.000 0.898 22 K CB 1.586 34.104 32.500 0.031 0.000 1.057 22 K HN 0.503 nan 8.250 nan 0.000 0.447 23 Y N 1.376 121.690 120.300 0.023 0.000 2.332 23 Y HA 0.196 4.747 4.550 0.001 0.000 0.325 23 Y C -2.191 173.703 175.900 -0.010 0.000 1.054 23 Y CA -2.204 55.896 58.100 0.001 0.000 1.119 23 Y CB 1.771 40.222 38.460 -0.015 0.000 1.168 23 Y HN 0.453 nan 8.280 nan 0.000 0.439 24 P HA -0.052 nan 4.420 nan 0.000 0.268 24 P C 0.231 177.567 177.300 0.059 0.000 1.208 24 P CA 0.058 63.194 63.100 0.060 0.000 0.777 24 P CB 1.066 32.785 31.700 0.031 0.000 0.875 25 S N 1.591 117.306 115.700 0.025 0.000 2.561 25 S HA -0.081 4.389 4.470 0.001 0.000 0.294 25 S C 0.699 175.303 174.600 0.006 0.000 1.294 25 S CA 0.649 58.851 58.200 0.003 0.000 1.055 25 S CB -0.761 62.431 63.200 -0.012 0.000 0.819 25 S HN 0.475 nan 8.310 nan 0.000 0.503 26 K N 0.855 121.252 120.400 -0.005 0.000 3.553 26 K HA -0.135 4.186 4.320 0.001 0.000 0.303 26 K C -0.036 176.572 176.600 0.012 0.000 1.327 26 K CA 1.111 57.395 56.287 -0.005 0.000 0.983 26 K CB -1.942 30.556 32.500 -0.004 0.000 1.275 26 K HN 0.503 nan 8.250 nan 0.000 0.453 27 S N 1.248 116.971 115.700 0.038 0.000 2.549 27 S HA 0.143 4.613 4.470 0.001 0.000 0.279 27 S C 0.253 174.867 174.600 0.023 0.000 1.321 27 S CA -0.186 58.062 58.200 0.079 0.000 1.054 27 S CB 1.153 64.469 63.200 0.193 0.000 0.899 27 S HN 0.136 nan 8.310 nan 0.000 0.497 28 T N 5.091 119.649 114.554 0.007 0.000 2.727 28 T HA 0.195 4.545 4.350 0.001 0.000 0.295 28 T C 1.559 176.145 174.700 -0.191 0.000 0.915 28 T CA -0.290 61.733 62.100 -0.129 0.000 1.066 28 T CB 0.045 68.777 68.868 -0.227 0.000 0.891 28 T HN 0.430 nan 8.240 nan 0.000 0.516 29 L N 3.381 124.411 121.223 -0.323 0.000 2.131 29 L HA 0.300 4.640 4.340 0.001 0.000 0.206 29 L C 0.678 177.340 176.870 -0.347 0.000 1.087 29 L CA 1.037 55.583 54.840 -0.491 0.000 0.767 29 L CB -0.242 41.298 42.059 -0.866 0.000 0.917 29 L HN 0.523 nan 8.230 nan 0.000 0.441 30 I N -1.241 119.137 120.570 -0.321 0.000 2.569 30 I HA 0.274 4.444 4.170 0.001 0.000 0.290 30 I C -1.053 174.909 176.117 -0.258 0.000 1.088 30 I CA -0.616 60.557 61.300 -0.211 0.000 1.047 30 I CB 2.296 40.198 38.000 -0.163 0.000 1.237 30 I HN -0.042 nan 8.210 nan 0.000 0.421 31 H N 4.283 123.290 119.070 -0.104 0.000 2.476 31 H HA 0.223 4.779 4.556 0.000 0.000 0.328 31 H C -0.279 174.699 175.328 -0.582 0.000 1.073 31 H CA -0.441 55.454 56.048 -0.254 0.000 1.229 31 H CB 1.424 31.162 29.762 -0.040 0.000 1.432 31 H HN 0.462 nan 8.280 nan 0.000 0.477 32 Q N 2.307 121.340 119.800 -1.277 0.000 2.283 32 Q HA 0.019 4.359 4.340 0.001 0.000 0.301 32 Q C 0.735 176.405 176.000 -0.550 0.000 1.063 32 Q CA 1.352 56.513 55.803 -1.071 0.000 0.952 32 Q CB 0.299 27.841 28.738 -1.993 0.000 1.166 32 Q HN 1.116 nan 8.270 nan 0.000 0.381 33 G N 3.410 112.028 108.800 -0.303 0.000 2.258 33 G HA2 -0.267 3.694 3.960 0.001 0.000 0.233 33 G HA3 -0.267 3.694 3.960 0.001 0.000 0.233 33 G C -0.060 174.784 174.900 -0.094 0.000 1.006 33 G CA 0.234 45.239 45.100 -0.159 0.000 0.620 33 G HN 0.671 nan 8.290 nan 0.000 0.511 34 E N 1.048 121.195 120.200 -0.088 0.000 2.458 34 E HA 0.284 4.635 4.350 0.001 0.000 0.264 34 E C 0.703 177.284 176.600 -0.032 0.000 1.097 34 E CA 0.407 56.785 56.400 -0.037 0.000 0.973 34 E CB 0.413 30.114 29.700 0.001 0.000 0.963 34 E HN 0.473 nan 8.360 nan 0.000 0.451 35 K N 1.082 121.469 120.400 -0.021 0.000 2.368 35 K HA 0.190 4.511 4.320 0.001 0.000 0.282 35 K C -0.972 175.608 176.600 -0.032 0.000 1.035 35 K CA -0.286 55.990 56.287 -0.018 0.000 0.973 35 K CB 0.662 33.153 32.500 -0.016 0.000 0.957 35 K HN 0.458 nan 8.250 nan 0.000 0.474 36 A N 4.953 127.766 122.820 -0.012 0.000 2.310 36 A HA 0.178 4.498 4.320 0.001 0.000 0.300 36 A C -0.154 177.308 177.584 -0.204 0.000 1.269 36 A CA -0.373 51.637 52.037 -0.044 0.000 0.909 36 A CB 0.173 19.241 19.000 0.114 0.000 1.144 36 A HN 0.969 nan 8.150 nan 0.000 0.540 37 E N 1.399 121.282 120.200 -0.528 0.000 2.702 37 E HA 0.096 4.447 4.350 0.001 0.000 0.225 37 E C -0.747 175.196 176.600 -1.095 0.000 0.942 37 E CA 0.225 56.208 56.400 -0.696 0.000 1.210 37 E CB 1.090 30.639 29.700 -0.251 0.000 1.143 37 E HN 0.599 nan 8.360 nan 0.000 0.544 38 T N 1.467 115.305 114.554 -1.193 0.000 2.916 38 T HA 0.434 4.784 4.350 0.001 0.000 0.298 38 T C -1.041 173.276 174.700 -0.638 0.000 1.031 38 T CA -0.551 61.081 62.100 -0.780 0.000 0.993 38 T CB 2.149 70.699 68.868 -0.530 0.000 1.045 38 T HN -0.038 nan 8.240 nan 0.000 0.454 39 L N 3.180 124.191 121.223 -0.353 0.000 2.322 39 L HA 0.691 5.032 4.340 0.001 0.000 0.279 39 L C -1.629 175.054 176.870 -0.312 0.000 1.036 39 L CA -0.436 54.306 54.840 -0.162 0.000 0.807 39 L CB 0.592 42.550 42.059 -0.167 0.000 1.226 39 L HN 0.639 nan 8.230 nan 0.000 0.433 40 Y N 3.795 124.197 120.300 0.170 0.000 2.487 40 Y HA 0.517 5.067 4.550 0.001 0.000 0.337 40 Y C -1.165 174.935 175.900 0.334 0.000 1.076 40 Y CA -0.272 57.948 58.100 0.199 0.000 1.115 40 Y CB 1.791 40.303 38.460 0.088 0.000 1.235 40 Y HN 0.556 nan 8.280 nan 0.000 0.468 41 Y N 2.500 122.985 120.300 0.309 0.000 2.386 41 Y HA 0.548 5.098 4.550 0.001 0.000 0.334 41 Y C -1.201 174.750 175.900 0.084 0.000 1.002 41 Y CA -1.218 56.956 58.100 0.124 0.000 1.068 41 Y CB 1.024 39.574 38.460 0.151 0.000 1.203 41 Y HN 0.521 nan 8.280 nan 0.000 0.443 42 I N 7.739 128.007 120.570 -0.503 0.000 2.294 42 I HA 0.077 4.248 4.170 0.001 0.000 0.295 42 I C 0.521 176.413 176.117 -0.374 0.000 1.098 42 I CA -0.129 60.972 61.300 -0.331 0.000 1.277 42 I CB 0.891 38.724 38.000 -0.279 0.000 1.434 42 I HN 0.650 nan 8.210 nan 0.000 0.498 43 V N 5.431 125.314 119.914 -0.053 0.000 2.407 43 V HA -0.063 4.057 4.120 0.001 0.000 0.245 43 V C 0.852 176.953 176.094 0.013 0.000 1.041 43 V CA 1.464 63.806 62.300 0.070 0.000 1.040 43 V CB -0.375 31.531 31.823 0.137 0.000 0.671 43 V HN 0.672 nan 8.190 nan 0.000 0.455 44 K N -1.740 118.657 120.400 -0.006 0.000 2.543 44 K HA 0.543 4.864 4.320 0.001 0.000 0.255 44 K C -0.362 176.222 176.600 -0.027 0.000 0.934 44 K CA 0.331 56.612 56.287 -0.010 0.000 0.810 44 K CB 1.927 34.437 32.500 0.015 0.000 1.315 44 K HN 0.338 nan 8.250 nan 0.000 0.433 45 G N 0.887 109.661 108.800 -0.043 0.000 2.422 45 G HA2 0.087 4.047 3.960 0.001 0.000 0.607 45 G HA3 0.087 4.047 3.960 0.001 0.000 0.607 45 G C -1.363 173.487 174.900 -0.084 0.000 1.270 45 G CA -0.392 44.675 45.100 -0.055 0.000 0.992 45 G HN 1.095 nan 8.290 nan 0.000 0.499 46 S N -1.842 113.797 115.700 -0.102 0.000 2.579 46 S HA 0.966 5.436 4.470 0.001 0.000 0.272 46 S C -0.377 174.139 174.600 -0.140 0.000 1.141 46 S CA 0.270 58.394 58.200 -0.126 0.000 0.843 46 S CB 1.849 64.957 63.200 -0.153 0.000 1.122 46 S HN 2.432 nan 8.310 nan 0.000 0.468 47 V N -2.012 117.828 119.914 -0.123 0.000 3.130 47 V HA 1.027 5.147 4.120 0.001 0.000 0.310 47 V C -0.317 175.768 176.094 -0.015 0.000 1.158 47 V CA -0.930 61.312 62.300 -0.097 0.000 1.029 47 V CB 1.171 32.932 31.823 -0.103 0.000 1.057 47 V HN 1.654 nan 8.190 nan 0.000 0.436 48 A N 1.574 124.414 122.820 0.033 0.000 2.288 48 A HA 0.824 5.144 4.320 0.001 0.000 0.320 48 A C -0.526 177.121 177.584 0.105 0.000 1.217 48 A CA -0.663 51.479 52.037 0.175 0.000 0.840 48 A CB 1.283 20.398 19.000 0.192 0.000 1.179 48 A HN 1.304 nan 8.150 nan 0.000 0.504 49 V N 3.983 123.967 119.914 0.116 0.000 2.383 49 V HA 0.537 4.657 4.120 0.001 0.000 0.275 49 V C -0.161 175.992 176.094 0.099 0.000 1.036 49 V CA -0.044 62.310 62.300 0.089 0.000 0.889 49 V CB 0.347 32.211 31.823 0.068 0.000 0.985 49 V HN 0.807 nan 8.190 nan 0.000 0.459 50 L N 5.014 126.327 121.223 0.149 0.000 2.376 50 L HA 0.849 5.189 4.340 0.001 0.000 0.258 50 L C -0.589 176.436 176.870 0.259 0.000 1.013 50 L CA -0.960 53.964 54.840 0.140 0.000 0.822 50 L CB 2.151 44.256 42.059 0.076 0.000 1.388 50 L HN 0.582 nan 8.230 nan 0.000 0.413 51 I N -1.793 118.893 120.570 0.193 0.000 2.846 51 I HA 0.707 4.878 4.170 0.001 0.000 0.307 51 I C -1.066 175.144 176.117 0.155 0.000 1.053 51 I CA -0.855 60.630 61.300 0.309 0.000 1.050 51 I CB 2.224 40.348 38.000 0.206 0.000 1.239 51 I HN 0.662 nan 8.210 nan 0.000 0.439 52 K N 1.895 122.419 120.400 0.207 0.000 2.340 52 K HA 0.407 4.727 4.320 0.001 0.000 0.244 52 K C -1.220 175.419 176.600 0.065 0.000 0.973 52 K CA -0.802 55.469 56.287 -0.028 0.000 0.828 52 K CB 1.887 34.183 32.500 -0.339 0.000 1.226 52 K HN 0.747 nan 8.250 nan 0.000 0.437 53 D N -0.160 120.248 120.400 0.013 0.000 2.539 53 D HA 0.043 4.683 4.640 0.001 0.000 0.276 53 D C 0.465 176.782 176.300 0.030 0.000 1.206 53 D CA -0.325 53.694 54.000 0.031 0.000 1.081 53 D CB 0.548 41.355 40.800 0.012 0.000 1.142 53 D HN 0.433 nan 8.370 nan 0.000 0.595 54 E N -1.042 119.176 120.200 0.030 0.000 2.347 54 E HA -0.115 4.236 4.350 0.001 0.000 0.196 54 E C 1.103 177.711 176.600 0.013 0.000 1.008 54 E CA 0.481 56.898 56.400 0.029 0.000 0.852 54 E CB 0.259 29.974 29.700 0.026 0.000 0.783 54 E HN 0.489 nan 8.360 nan 0.000 0.505 55 E N -0.810 119.390 120.200 0.001 0.000 2.415 55 E HA -0.002 4.348 4.350 0.001 0.000 0.197 55 E C 0.875 177.462 176.600 -0.023 0.000 1.007 55 E CA 0.551 56.946 56.400 -0.008 0.000 0.890 55 E CB 0.825 30.519 29.700 -0.009 0.000 0.891 55 E HN 0.327 nan 8.360 nan 0.000 0.496 56 G N 1.728 110.506 108.800 -0.037 0.000 2.183 56 G HA2 -0.158 3.802 3.960 0.001 0.000 0.168 56 G HA3 -0.158 3.802 3.960 0.001 0.000 0.168 56 G C 0.006 174.855 174.900 -0.086 0.000 1.008 56 G CA -0.391 44.667 45.100 -0.071 0.000 0.677 56 G HN 0.005 nan 8.290 nan 0.000 0.498 57 K N 0.915 121.278 120.400 -0.061 0.000 2.270 57 K HA 0.440 4.760 4.320 0.001 0.000 0.276 57 K C -0.075 176.478 176.600 -0.079 0.000 1.023 57 K CA 0.043 56.294 56.287 -0.060 0.000 0.955 57 K CB 1.163 33.641 32.500 -0.036 0.000 0.975 57 K HN 0.428 nan 8.250 nan 0.000 0.471 58 E N 2.438 122.588 120.200 -0.085 0.000 2.199 58 E HA 0.329 4.680 4.350 0.001 0.000 0.269 58 E C -0.682 175.888 176.600 -0.051 0.000 0.899 58 E CA -0.865 55.479 56.400 -0.095 0.000 0.772 58 E CB 1.651 31.269 29.700 -0.137 0.000 1.155 58 E HN 0.385 nan 8.360 nan 0.000 0.408 59 M N 0.321 119.903 119.600 -0.029 0.000 2.572 59 M HA 0.525 5.005 4.480 0.001 0.000 0.299 59 M C -1.358 174.936 176.300 -0.011 0.000 1.205 59 M CA -0.554 54.732 55.300 -0.022 0.000 0.876 59 M CB 1.080 33.669 32.600 -0.020 0.000 1.728 59 M HN 0.350 nan 8.290 nan 0.000 0.458 60 I N 3.019 123.568 120.570 -0.035 0.000 2.312 60 I HA 0.198 4.369 4.170 0.001 0.000 0.291 60 I C 0.500 176.581 176.117 -0.061 0.000 1.031 60 I CA -0.207 61.064 61.300 -0.049 0.000 1.293 60 I CB 1.011 38.935 38.000 -0.126 0.000 1.403 60 I HN 0.824 nan 8.210 nan 0.000 0.484 61 L N 4.166 125.379 121.223 -0.017 0.000 2.179 61 L HA 0.075 4.415 4.340 0.001 0.000 0.208 61 L C 0.842 177.686 176.870 -0.042 0.000 1.096 61 L CA 0.844 55.674 54.840 -0.017 0.000 0.779 61 L CB -0.001 42.069 42.059 0.018 0.000 0.922 61 L HN 0.662 nan 8.230 nan 0.000 0.443 62 S N -2.813 112.858 115.700 -0.047 0.000 2.622 62 S HA 0.355 4.826 4.470 0.001 0.000 0.275 62 S C -1.778 172.852 174.600 0.051 0.000 1.112 62 S CA -0.732 57.443 58.200 -0.042 0.000 0.837 62 S CB 0.658 63.867 63.200 0.016 0.000 1.082 62 S HN -0.089 nan 8.310 nan 0.000 0.456 63 Y N 2.062 122.360 120.300 -0.004 0.000 2.323 63 Y HA 0.704 5.255 4.550 0.001 0.000 0.331 63 Y C 0.294 176.183 175.900 -0.017 0.000 1.092 63 Y CA -1.086 57.005 58.100 -0.014 0.000 1.150 63 Y CB 0.997 39.449 38.460 -0.014 0.000 1.200 63 Y HN 0.543 nan 8.280 nan 0.000 0.472 64 L N 2.971 124.267 121.223 0.122 0.000 2.333 64 L HA 0.558 4.899 4.340 0.001 0.000 0.263 64 L C -0.821 176.036 176.870 -0.021 0.000 1.014 64 L CA -0.852 54.012 54.840 0.040 0.000 0.820 64 L CB 2.484 44.554 42.059 0.018 0.000 1.352 64 L HN 0.634 nan 8.230 nan 0.000 0.421 65 N N -1.194 117.477 118.700 -0.048 0.000 3.102 65 N HA 0.296 5.036 4.740 0.001 0.000 0.299 65 N C -1.562 173.870 175.510 -0.130 0.000 1.482 65 N CA -0.993 52.010 53.050 -0.080 0.000 0.785 65 N CB 0.695 39.150 38.487 -0.053 0.000 1.680 65 N HN 0.538 nan 8.380 nan 0.000 0.594 66 Q N 0.005 119.729 119.800 -0.126 0.000 2.304 66 Q HA 0.271 4.612 4.340 0.001 0.000 0.301 66 Q C 0.564 176.443 176.000 -0.202 0.000 1.063 66 Q CA 0.870 56.569 55.803 -0.172 0.000 0.947 66 Q CB 0.047 28.730 28.738 -0.093 0.000 1.201 66 Q HN 0.825 nan 8.270 nan 0.000 0.389 67 G N 2.386 110.944 108.800 -0.403 0.000 2.195 67 G HA2 -0.206 3.754 3.960 0.001 0.000 0.246 67 G HA3 -0.206 3.754 3.960 0.001 0.000 0.246 67 G C -0.472 174.173 174.900 -0.424 0.000 0.984 67 G CA 0.088 44.984 45.100 -0.340 0.000 0.633 67 G HN 0.728 nan 8.290 nan 0.000 0.525 68 D N 0.266 120.412 120.400 -0.423 0.000 2.210 68 D HA 0.587 5.228 4.640 0.001 0.000 0.249 68 D C 0.388 176.537 176.300 -0.250 0.000 1.078 68 D CA -0.191 53.677 54.000 -0.221 0.000 0.875 68 D CB 0.696 41.437 40.800 -0.099 0.000 1.175 68 D HN 0.047 nan 8.370 nan 0.000 0.440 69 F N 1.303 121.248 119.950 -0.009 0.000 2.380 69 F HA 0.420 4.947 4.527 0.000 0.000 0.325 69 F C 0.799 176.621 175.800 0.037 0.000 1.136 69 F CA -0.377 57.656 58.000 0.055 0.000 1.171 69 F CB 0.628 39.660 39.000 0.053 0.000 1.230 69 F HN 0.132 nan 8.300 nan 0.000 0.554 70 I N -1.041 119.715 120.570 0.309 0.000 2.913 70 I HA 0.643 4.814 4.170 0.001 0.000 0.302 70 I C 0.346 176.640 176.117 0.295 0.000 1.246 70 I CA -1.194 60.234 61.300 0.213 0.000 1.010 70 I CB 1.866 39.927 38.000 0.100 0.000 1.259 70 I HN 0.650 nan 8.210 nan 0.000 0.434 71 G N 2.365 111.301 108.800 0.226 0.000 2.160 71 G HA2 -0.243 3.717 3.960 0.001 0.000 0.251 71 G HA3 -0.243 3.717 3.960 0.001 0.000 0.251 71 G C 0.736 175.769 174.900 0.222 0.000 1.008 71 G CA 0.612 45.869 45.100 0.261 0.000 0.724 71 G HN 0.992 nan 8.290 nan 0.000 0.514 72 E N 0.150 120.418 120.200 0.115 0.000 2.385 72 E HA 0.088 4.439 4.350 0.001 0.000 0.194 72 E C 2.341 178.913 176.600 -0.046 0.000 1.013 72 E CA 0.415 56.791 56.400 -0.040 0.000 0.866 72 E CB -0.311 29.323 29.700 -0.109 0.000 0.832 72 E HN 0.556 nan 8.360 nan 0.000 0.500 73 L N 0.677 121.938 121.223 0.062 0.000 2.291 73 L HA 0.060 4.400 4.340 0.001 0.000 0.214 73 L C 2.206 179.118 176.870 0.071 0.000 1.120 73 L CA 1.111 56.002 54.840 0.085 0.000 0.799 73 L CB -0.321 41.787 42.059 0.083 0.000 0.925 73 L HN 0.218 nan 8.230 nan 0.000 0.446 74 G N -0.539 108.310 108.800 0.082 0.000 3.233 74 G HA2 -0.001 3.960 3.960 0.001 0.000 0.227 74 G HA3 -0.001 3.960 3.960 0.001 0.000 0.227 74 G C 1.308 176.094 174.900 -0.189 0.000 1.175 74 G CA -0.249 44.913 45.100 0.102 0.000 0.781 74 G HN 0.180 nan 8.290 nan 0.000 0.542 75 L N -0.971 119.856 121.223 -0.660 0.000 2.313 75 L HA 0.345 4.685 4.340 0.001 0.000 0.214 75 L C 1.509 177.865 176.870 -0.857 0.000 1.119 75 L CA 1.332 55.409 54.840 -1.273 0.000 0.809 75 L CB -0.205 40.988 42.059 -1.443 0.000 0.933 75 L HN 0.198 nan 8.230 nan 0.000 0.449 76 F N -0.417 119.414 119.950 -0.197 0.000 2.695 76 F HA 0.304 4.831 4.527 0.000 0.000 0.303 76 F C 0.519 176.279 175.800 -0.067 0.000 1.091 76 F CA -0.425 57.506 58.000 -0.114 0.000 1.300 76 F CB 0.152 39.101 39.000 -0.084 0.000 1.071 76 F HN 0.022 nan 8.300 nan 0.000 0.578 77 E N 0.947 121.190 120.200 0.071 0.000 2.356 77 E HA 0.236 4.587 4.350 0.001 0.000 0.275 77 E C -0.851 175.776 176.600 0.045 0.000 0.904 77 E CA -0.736 55.698 56.400 0.056 0.000 0.757 77 E CB 2.278 32.014 29.700 0.061 0.000 1.232 77 E HN 0.264 nan 8.360 nan 0.000 0.442 78 E N -0.190 120.039 120.200 0.048 0.000 2.322 78 E HA 0.521 4.871 4.350 0.001 0.000 0.257 78 E C 0.525 177.161 176.600 0.059 0.000 1.155 78 E CA -0.609 55.833 56.400 0.069 0.000 0.936 78 E CB 0.803 30.544 29.700 0.068 0.000 1.130 78 E HN 0.696 nan 8.360 nan 0.000 0.465 79 G N 0.411 109.247 108.800 0.061 0.000 2.136 79 G HA2 -0.243 3.717 3.960 0.001 0.000 0.242 79 G HA3 -0.243 3.717 3.960 0.001 0.000 0.242 79 G C 0.004 174.929 174.900 0.041 0.000 0.989 79 G CA 0.194 45.319 45.100 0.041 0.000 0.682 79 G HN 0.443 nan 8.290 nan 0.000 0.522 80 Q N -0.279 119.557 119.800 0.059 0.000 2.180 80 Q HA 0.554 4.895 4.340 0.001 0.000 0.241 80 Q C -0.017 176.006 176.000 0.038 0.000 0.970 80 Q CA -0.469 55.365 55.803 0.051 0.000 0.919 80 Q CB 1.336 30.116 28.738 0.070 0.000 1.222 80 Q HN 0.542 nan 8.270 nan 0.000 0.482 81 E N 0.981 121.192 120.200 0.018 0.000 2.202 81 E HA 0.271 4.621 4.350 0.001 0.000 0.272 81 E C -0.701 175.891 176.600 -0.015 0.000 0.951 81 E CA -0.933 55.461 56.400 -0.010 0.000 0.813 81 E CB 1.148 30.829 29.700 -0.032 0.000 1.151 81 E HN 0.140 nan 8.360 nan 0.000 0.398 82 R N 1.100 121.574 120.500 -0.043 0.000 2.502 82 R HA -0.021 4.320 4.340 0.001 0.000 0.292 82 R C 0.914 177.150 176.300 -0.107 0.000 0.998 82 R CA 0.178 56.240 56.100 -0.063 0.000 1.056 82 R CB 0.046 30.285 30.300 -0.101 0.000 0.939 82 R HN 0.619 nan 8.270 nan 0.000 0.411 83 S N 0.590 116.252 115.700 -0.064 0.000 2.562 83 S HA 0.272 4.742 4.470 0.001 0.000 0.221 83 S C 0.667 175.217 174.600 -0.084 0.000 0.975 83 S CA 0.225 58.390 58.200 -0.059 0.000 0.918 83 S CB 0.322 63.518 63.200 -0.007 0.000 0.772 83 S HN 0.744 nan 8.310 nan 0.000 0.531 84 A N -0.214 122.525 122.820 -0.135 0.000 2.540 84 A HA 0.536 4.856 4.320 0.001 0.000 0.291 84 A C -1.573 175.922 177.584 -0.148 0.000 1.083 84 A CA -1.000 50.991 52.037 -0.076 0.000 0.650 84 A CB 0.049 19.084 19.000 0.058 0.000 1.292 84 A HN 0.376 nan 8.150 nan 0.000 0.435 85 W N 0.648 121.941 121.300 -0.012 0.000 2.313 85 W HA 0.546 5.207 4.660 0.001 0.000 0.328 85 W C -0.872 175.601 176.519 -0.077 0.000 1.197 85 W CA -0.223 57.090 57.345 -0.053 0.000 1.235 85 W CB 1.754 31.185 29.460 -0.049 0.000 1.158 85 W HN 0.482 nan 8.180 nan 0.000 0.578 86 V N 3.676 123.632 119.914 0.070 0.000 2.483 86 V HA 0.436 4.556 4.120 0.001 0.000 0.297 86 V C -0.155 175.886 176.094 -0.089 0.000 1.027 86 V CA -0.990 61.295 62.300 -0.025 0.000 0.855 86 V CB 1.790 33.547 31.823 -0.109 0.000 0.995 86 V HN 0.478 nan 8.190 nan 0.000 0.424 87 R N 2.842 123.307 120.500 -0.059 0.000 2.534 87 R HA 0.761 5.101 4.340 0.001 0.000 0.301 87 R C -0.110 176.135 176.300 -0.092 0.000 0.961 87 R CA -0.538 55.516 56.100 -0.077 0.000 0.871 87 R CB 1.923 32.202 30.300 -0.035 0.000 1.170 87 R HN 0.868 nan 8.270 nan 0.000 0.446 88 A N 3.832 126.586 122.820 -0.111 0.000 2.524 88 A HA 0.066 4.386 4.320 0.001 0.000 0.250 88 A C 0.963 178.503 177.584 -0.074 0.000 1.078 88 A CA 0.006 51.984 52.037 -0.098 0.000 0.761 88 A CB 0.243 19.206 19.000 -0.062 0.000 1.012 88 A HN 0.937 nan 8.150 nan 0.000 0.500 89 K N 1.784 122.124 120.400 -0.100 0.000 2.284 89 K HA 0.043 4.363 4.320 0.001 0.000 0.198 89 K C 0.644 177.189 176.600 -0.092 0.000 1.048 89 K CA 1.219 57.438 56.287 -0.114 0.000 0.987 89 K CB -0.127 32.249 32.500 -0.207 0.000 0.800 89 K HN 0.693 nan 8.250 nan 0.000 0.486 90 T N -1.878 112.627 114.554 -0.083 0.000 2.807 90 T HA 0.678 5.028 4.350 0.001 0.000 0.277 90 T C -0.166 174.519 174.700 -0.025 0.000 1.006 90 T CA -0.745 61.322 62.100 -0.055 0.000 1.006 90 T CB 1.405 70.237 68.868 -0.060 0.000 1.274 90 T HN 0.226 nan 8.240 nan 0.000 0.569 91 A N -0.198 122.617 122.820 -0.008 0.000 2.531 91 A HA 0.501 4.821 4.320 0.001 0.000 0.236 91 A C 0.309 177.908 177.584 0.025 0.000 1.062 91 A CA -0.438 51.611 52.037 0.020 0.000 0.760 91 A CB -1.064 17.946 19.000 0.018 0.000 0.995 91 A HN 0.967 nan 8.150 nan 0.000 0.501 92 C N 1.182 120.523 119.300 0.068 0.000 2.802 92 C HA 0.645 5.105 4.460 0.001 0.000 0.307 92 C C -0.397 174.673 174.990 0.134 0.000 1.222 92 C CA -0.639 58.419 59.018 0.065 0.000 1.580 92 C CB 1.628 29.379 27.740 0.019 0.000 2.119 92 C HN 0.914 nan 8.230 nan 0.000 0.479 93 E N 1.197 121.457 120.200 0.099 0.000 2.191 93 E HA 0.655 5.005 4.350 0.001 0.000 0.263 93 E C -1.490 175.188 176.600 0.130 0.000 0.881 93 E CA -0.496 55.986 56.400 0.137 0.000 0.757 93 E CB 1.852 31.610 29.700 0.097 0.000 1.147 93 E HN 0.339 nan 8.360 nan 0.000 0.414 94 V N 1.750 121.787 119.914 0.206 0.000 2.577 94 V HA 0.581 4.701 4.120 0.001 0.000 0.303 94 V C -0.071 176.171 176.094 0.247 0.000 1.042 94 V CA -0.927 61.496 62.300 0.205 0.000 0.872 94 V CB 1.671 33.595 31.823 0.169 0.000 0.998 94 V HN 0.857 nan 8.190 nan 0.000 0.423 95 A N 4.279 127.244 122.820 0.241 0.000 2.322 95 A HA 0.783 5.104 4.320 0.001 0.000 0.269 95 A C 0.036 177.738 177.584 0.197 0.000 1.094 95 A CA -0.268 51.860 52.037 0.151 0.000 0.807 95 A CB 0.495 19.551 19.000 0.094 0.000 1.047 95 A HN 1.035 nan 8.150 nan 0.000 0.487 96 E N 0.685 120.914 120.200 0.048 0.000 2.356 96 E HA 0.769 5.119 4.350 0.001 0.000 0.275 96 E C -1.429 175.117 176.600 -0.090 0.000 0.904 96 E CA -0.739 55.633 56.400 -0.047 0.000 0.757 96 E CB 1.829 31.511 29.700 -0.031 0.000 1.232 96 E HN 0.631 nan 8.360 nan 0.000 0.442 97 I N 1.552 122.051 120.570 -0.119 0.000 2.841 97 I HA 0.252 4.422 4.170 0.001 0.000 0.298 97 I C -0.770 175.318 176.117 -0.048 0.000 1.304 97 I CA -0.674 60.596 61.300 -0.049 0.000 1.019 97 I CB 2.418 40.425 38.000 0.012 0.000 1.282 97 I HN 0.916 nan 8.210 nan 0.000 0.432 98 S N 5.459 121.151 115.700 -0.013 0.000 2.566 98 S HA 0.087 4.558 4.470 0.001 0.000 0.280 98 S C 1.022 175.704 174.600 0.137 0.000 1.343 98 S CA -0.032 58.161 58.200 -0.011 0.000 1.036 98 S CB 0.462 63.670 63.200 0.013 0.000 0.866 98 S HN 0.696 nan 8.310 nan 0.000 0.526 99 Y N 1.228 121.512 120.300 -0.027 0.000 2.128 99 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 99 Y C 2.552 178.474 175.900 0.037 0.000 1.154 99 Y CA 1.060 59.154 58.100 -0.010 0.000 1.149 99 Y CB -0.137 38.288 38.460 -0.058 0.000 0.976 99 Y HN 0.625 nan 8.280 nan 0.000 0.505 100 K N 0.560 121.069 120.400 0.181 0.000 2.057 100 K HA -0.171 4.150 4.320 0.001 0.000 0.207 100 K C 1.882 178.527 176.600 0.074 0.000 1.049 100 K CA 0.947 57.292 56.287 0.096 0.000 0.931 100 K CB -0.368 32.171 32.500 0.065 0.000 0.714 100 K HN 0.210 nan 8.250 nan 0.000 0.440 101 K N 0.207 120.658 120.400 0.084 0.000 2.002 101 K HA -0.126 4.194 4.320 0.001 0.000 0.209 101 K C 2.184 178.815 176.600 0.052 0.000 1.048 101 K CA 1.081 57.398 56.287 0.049 0.000 0.930 101 K CB -0.421 32.108 32.500 0.047 0.000 0.714 101 K HN 0.038 nan 8.250 nan 0.000 0.438 102 F N 1.738 121.684 119.950 -0.007 0.000 2.095 102 F HA -0.199 4.329 4.527 0.001 0.000 0.298 102 F C 2.513 178.286 175.800 -0.045 0.000 1.104 102 F CA 1.561 59.557 58.000 -0.005 0.000 1.232 102 F CB -0.147 38.872 39.000 0.032 0.000 0.987 102 F HN -0.038 nan 8.300 nan 0.000 0.475 103 R N 0.055 120.581 120.500 0.043 0.000 2.117 103 R HA -0.214 4.126 4.340 0.001 0.000 0.243 103 R C 2.282 178.519 176.300 -0.105 0.000 1.143 103 R CA 1.989 58.051 56.100 -0.062 0.000 0.968 103 R CB -0.357 29.933 30.300 -0.016 0.000 0.863 103 R HN 0.453 nan 8.270 nan 0.000 0.444 104 Q N -0.540 119.212 119.800 -0.080 0.000 2.079 104 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 104 Q C 1.868 177.803 176.000 -0.109 0.000 0.974 104 Q CA 1.169 56.928 55.803 -0.073 0.000 0.840 104 Q CB -0.050 28.660 28.738 -0.047 0.000 0.898 104 Q HN 0.177 nan 8.270 nan 0.000 0.430 105 L N 0.403 121.503 121.223 -0.204 0.000 2.079 105 L HA -0.219 4.121 4.340 0.001 0.000 0.210 105 L C 2.057 178.876 176.870 -0.085 0.000 1.081 105 L CA 1.601 56.328 54.840 -0.187 0.000 0.752 105 L CB -0.498 41.302 42.059 -0.432 0.000 0.896 105 L HN 0.263 nan 8.230 nan 0.000 0.433 106 I N -1.387 119.027 120.570 -0.259 0.000 2.226 106 I HA -0.305 3.865 4.170 0.001 0.000 0.245 106 I C 2.507 178.578 176.117 -0.075 0.000 1.100 106 I CA 0.687 61.870 61.300 -0.194 0.000 1.374 106 I CB -0.316 37.549 38.000 -0.224 0.000 1.057 106 I HN 0.312 nan 8.210 nan 0.000 0.413 107 Q N 0.523 120.286 119.800 -0.061 0.000 2.014 107 Q HA -0.173 4.168 4.340 0.001 0.000 0.207 107 Q C 2.484 178.471 176.000 -0.021 0.000 0.993 107 Q CA 1.685 57.469 55.803 -0.032 0.000 0.850 107 Q CB -1.134 27.590 28.738 -0.023 0.000 0.916 107 Q HN 0.392 nan 8.270 nan 0.000 0.417 108 V N 1.055 120.970 119.914 0.002 0.000 2.252 108 V HA -0.184 3.937 4.120 0.001 0.000 0.249 108 V C 1.057 177.117 176.094 -0.058 0.000 1.056 108 V CA 1.723 64.024 62.300 0.001 0.000 1.022 108 V CB -0.499 31.375 31.823 0.086 0.000 0.641 108 V HN 0.338 nan 8.190 nan 0.000 0.445 109 N N 0.035 118.714 118.700 -0.035 0.000 2.577 109 N HA 0.265 5.005 4.740 0.001 0.000 0.275 109 N C -2.178 173.310 175.510 -0.036 0.000 1.091 109 N CA -1.977 51.010 53.050 -0.106 0.000 0.843 109 N CB 2.027 40.324 38.487 -0.317 0.000 1.295 109 N HN 0.009 nan 8.380 nan 0.000 0.530 110 P HA 0.004 nan 4.420 nan 0.000 0.237 110 P C 0.464 177.759 177.300 -0.008 0.000 1.178 110 P CA 0.531 63.615 63.100 -0.027 0.000 0.766 110 P CB 0.566 32.252 31.700 -0.023 0.000 0.876 111 D N -0.139 120.256 120.400 -0.009 0.000 2.263 111 D HA -0.141 4.499 4.640 0.001 0.000 0.208 111 D C 1.703 178.037 176.300 0.056 0.000 0.971 111 D CA 0.432 54.442 54.000 0.017 0.000 0.867 111 D CB -0.645 40.158 40.800 0.005 0.000 0.929 111 D HN 0.006 nan 8.370 nan 0.000 0.492 112 I N -0.169 120.443 120.570 0.070 0.000 2.439 112 I HA -0.104 4.067 4.170 0.001 0.000 0.251 112 I C 1.862 178.018 176.117 0.065 0.000 1.139 112 I CA 0.630 61.985 61.300 0.092 0.000 1.438 112 I CB -0.117 37.927 38.000 0.073 0.000 1.085 112 I HN 0.097 nan 8.210 nan 0.000 0.427 113 L N -0.374 120.859 121.223 0.017 0.000 2.093 113 L HA -0.127 4.213 4.340 0.001 0.000 0.208 113 L C 2.282 179.193 176.870 0.069 0.000 1.085 113 L CA 1.772 56.645 54.840 0.055 0.000 0.755 113 L CB -0.698 41.391 42.059 0.049 0.000 0.904 113 L HN 0.292 nan 8.230 nan 0.000 0.435 114 M N -0.397 119.238 119.600 0.057 0.000 2.086 114 M HA -0.165 4.315 4.480 0.001 0.000 0.261 114 M C 2.396 178.745 176.300 0.082 0.000 1.067 114 M CA 1.762 57.096 55.300 0.056 0.000 1.116 114 M CB -0.311 32.314 32.600 0.042 0.000 1.348 114 M HN 0.144 nan 8.290 nan 0.000 0.407 115 R N -0.705 119.864 120.500 0.114 0.000 2.081 115 R HA -0.133 4.208 4.340 0.001 0.000 0.235 115 R C 2.215 178.648 176.300 0.222 0.000 1.131 115 R CA 1.669 57.874 56.100 0.174 0.000 0.960 115 R CB -0.826 29.609 30.300 0.226 0.000 0.856 115 R HN 0.383 nan 8.270 nan 0.000 0.436 116 L N 0.561 121.867 121.223 0.138 0.000 1.994 116 L HA -0.178 4.162 4.340 0.001 0.000 0.208 116 L C 2.122 179.025 176.870 0.055 0.000 1.071 116 L CA 1.746 56.563 54.840 -0.039 0.000 0.745 116 L CB -0.346 41.480 42.059 -0.390 0.000 0.892 116 L HN 0.034 nan 8.230 nan 0.000 0.431 117 S N -0.060 115.681 115.700 0.068 0.000 2.380 117 S HA -0.279 4.192 4.470 0.001 0.000 0.229 117 S C 2.053 176.687 174.600 0.057 0.000 1.043 117 S CA 1.351 59.588 58.200 0.061 0.000 1.038 117 S CB -0.717 62.509 63.200 0.042 0.000 0.872 117 S HN 0.682 nan 8.310 nan 0.000 0.456 118 A N 0.949 123.814 122.820 0.074 0.000 2.019 118 A HA -0.141 4.180 4.320 0.001 0.000 0.219 118 A C 2.117 179.750 177.584 0.081 0.000 1.164 118 A CA 1.185 53.264 52.037 0.070 0.000 0.644 118 A CB -0.435 18.611 19.000 0.077 0.000 0.805 118 A HN 0.553 nan 8.150 nan 0.000 0.449 119 Q N -1.006 118.862 119.800 0.113 0.000 2.083 119 Q HA -0.056 4.285 4.340 0.001 0.000 0.198 119 Q C 2.201 178.254 176.000 0.088 0.000 0.969 119 Q CA 1.388 57.264 55.803 0.121 0.000 0.838 119 Q CB -0.250 28.607 28.738 0.199 0.000 0.900 119 Q HN 0.708 nan 8.270 nan 0.000 0.436 120 M N 0.205 119.852 119.600 0.078 0.000 2.108 120 M HA -0.176 4.304 4.480 0.001 0.000 0.261 120 M C 2.403 178.724 176.300 0.036 0.000 1.066 120 M CA 1.447 56.779 55.300 0.055 0.000 1.107 120 M CB -0.452 32.177 32.600 0.048 0.000 1.356 120 M HN 0.219 nan 8.290 nan 0.000 0.406 121 A N 0.563 123.402 122.820 0.031 0.000 1.865 121 A HA -0.239 4.081 4.320 0.001 0.000 0.217 121 A C 2.106 179.706 177.584 0.026 0.000 1.191 121 A CA 2.220 54.270 52.037 0.021 0.000 0.623 121 A CB -0.736 18.276 19.000 0.020 0.000 0.826 121 A HN 0.415 nan 8.150 nan 0.000 0.444 122 R N -0.152 120.370 120.500 0.037 0.000 2.105 122 R HA -0.114 4.227 4.340 0.001 0.000 0.239 122 R C 2.222 178.542 176.300 0.034 0.000 1.135 122 R CA 1.948 58.070 56.100 0.037 0.000 0.967 122 R CB -0.386 29.942 30.300 0.046 0.000 0.861 122 R HN 0.572 nan 8.270 nan 0.000 0.442 123 R N -0.473 120.050 120.500 0.037 0.000 2.090 123 R HA -0.002 4.338 4.340 0.001 0.000 0.228 123 R C 2.269 178.582 176.300 0.022 0.000 1.110 123 R CA 1.448 57.568 56.100 0.033 0.000 0.973 123 R CB -0.294 30.031 30.300 0.042 0.000 0.869 123 R HN 0.234 nan 8.270 nan 0.000 0.440 124 L N 0.567 121.801 121.223 0.019 0.000 2.093 124 L HA -0.192 4.148 4.340 0.001 0.000 0.208 124 L C 2.460 179.336 176.870 0.011 0.000 1.085 124 L CA 1.353 56.200 54.840 0.011 0.000 0.755 124 L CB -0.328 41.735 42.059 0.006 0.000 0.904 124 L HN 0.248 nan 8.230 nan 0.000 0.435 125 Q N -0.683 119.126 119.800 0.014 0.000 2.030 125 Q HA -0.223 4.117 4.340 0.001 0.000 0.204 125 Q C 2.323 178.332 176.000 0.015 0.000 0.986 125 Q CA 1.839 57.651 55.803 0.016 0.000 0.843 125 Q CB -0.317 28.432 28.738 0.019 0.000 0.904 125 Q HN 0.331 nan 8.270 nan 0.000 0.420 126 V N 1.161 121.085 119.914 0.016 0.000 2.343 126 V HA -0.256 3.865 4.120 0.001 0.000 0.247 126 V C 2.214 178.310 176.094 0.004 0.000 1.051 126 V CA 1.404 63.712 62.300 0.012 0.000 1.036 126 V CB -0.502 31.329 31.823 0.014 0.000 0.654 126 V HN 0.387 nan 8.190 nan 0.000 0.451 127 L N -0.148 121.076 121.223 0.002 0.000 2.081 127 L HA -0.235 4.106 4.340 0.001 0.000 0.212 127 L C 2.557 179.422 176.870 -0.008 0.000 1.080 127 L CA 1.692 56.529 54.840 -0.005 0.000 0.754 127 L CB -0.462 41.596 42.059 -0.002 0.000 0.893 127 L HN 0.402 nan 8.230 nan 0.000 0.433 128 A N -0.782 122.039 122.820 0.001 0.000 1.898 128 A HA -0.267 4.054 4.320 0.001 0.000 0.216 128 A C 2.203 179.793 177.584 0.009 0.000 1.181 128 A CA 1.752 53.791 52.037 0.004 0.000 0.620 128 A CB -0.516 18.492 19.000 0.013 0.000 0.819 128 A HN 0.517 nan 8.150 nan 0.000 0.442 129 E N -0.054 120.155 120.200 0.013 0.000 2.051 129 E HA -0.264 4.087 4.350 0.001 0.000 0.192 129 E C 2.111 178.715 176.600 0.007 0.000 0.991 129 E CA 1.640 58.053 56.400 0.020 0.000 0.799 129 E CB -0.155 29.557 29.700 0.020 0.000 0.748 129 E HN 0.646 nan 8.360 nan 0.000 0.449 130 K N 0.275 120.670 120.400 -0.010 0.000 2.097 130 K HA -0.124 4.197 4.320 0.001 0.000 0.206 130 K C 2.037 178.611 176.600 -0.044 0.000 1.049 130 K CA 1.298 57.570 56.287 -0.026 0.000 0.933 130 K CB -0.048 32.431 32.500 -0.034 0.000 0.717 130 K HN 0.018 nan 8.250 nan 0.000 0.442 131 V N 1.152 121.036 119.914 -0.050 0.000 2.343 131 V HA -0.187 3.934 4.120 0.001 0.000 0.247 131 V C 2.452 178.453 176.094 -0.156 0.000 1.051 131 V CA 2.196 64.440 62.300 -0.094 0.000 1.036 131 V CB -0.841 30.935 31.823 -0.079 0.000 0.654 131 V HN 0.687 nan 8.190 nan 0.000 0.451 132 G N -0.452 108.296 108.800 -0.087 0.000 2.422 132 G HA2 -0.276 3.684 3.960 0.001 0.000 0.218 132 G HA3 -0.276 3.684 3.960 0.001 0.000 0.218 132 G C 1.337 176.225 174.900 -0.020 0.000 1.146 132 G CA 1.119 46.184 45.100 -0.059 0.000 0.769 132 G HN 0.627 nan 8.290 nan 0.000 0.547 133 N N 0.187 118.890 118.700 0.006 0.000 2.007 133 N HA -0.090 4.650 4.740 0.001 0.000 0.197 133 N C 2.201 177.695 175.510 -0.027 0.000 1.050 133 N CA 1.132 54.192 53.050 0.017 0.000 0.856 133 N CB -0.274 38.215 38.487 0.003 0.000 1.050 133 N HN 0.193 nan 8.380 nan 0.000 0.423 134 L N 0.480 121.660 121.223 -0.071 0.000 2.081 134 L HA -0.203 4.138 4.340 0.001 0.000 0.212 134 L C 2.418 179.205 176.870 -0.138 0.000 1.080 134 L CA 1.106 55.893 54.840 -0.087 0.000 0.754 134 L CB -0.464 41.541 42.059 -0.090 0.000 0.893 134 L HN 0.308 nan 8.230 nan 0.000 0.433 135 A N -1.240 121.407 122.820 -0.287 0.000 1.975 135 A HA -0.041 4.279 4.320 0.001 0.000 0.215 135 A C 1.761 179.144 177.584 -0.334 0.000 1.170 135 A CA 0.881 52.660 52.037 -0.431 0.000 0.656 135 A CB -0.215 18.312 19.000 -0.787 0.000 0.821 135 A HN 0.297 nan 8.150 nan 0.000 0.449 136 F N -0.222 119.726 119.950 -0.004 0.000 2.453 136 F HA 0.361 4.888 4.527 -0.000 0.000 0.284 136 F C 0.823 176.621 175.800 -0.005 0.000 1.065 136 F CA -0.555 57.443 58.000 -0.004 0.000 1.411 136 F CB -0.591 38.407 39.000 -0.004 0.000 1.131 136 F HN -0.080 nan 8.300 nan 0.000 0.582 137 L N 1.827 123.147 121.223 0.160 0.000 2.417 137 L HA 0.207 4.547 4.340 0.001 0.000 0.268 137 L C 0.056 176.957 176.870 0.051 0.000 1.158 137 L CA -0.848 54.047 54.840 0.091 0.000 0.819 137 L CB 0.167 42.266 42.059 0.066 0.000 1.112 137 L HN 0.136 nan 8.230 nan 0.000 0.458 138 D N 1.156 121.580 120.400 0.040 0.000 2.377 138 D HA 0.055 4.695 4.640 0.001 0.000 0.245 138 D C 1.003 177.311 176.300 0.015 0.000 1.196 138 D CA -0.653 53.362 54.000 0.024 0.000 0.962 138 D CB 0.943 41.755 40.800 0.021 0.000 1.127 138 D HN 0.165 nan 8.370 nan 0.000 0.471 139 V N 0.503 120.422 119.914 0.008 0.000 2.469 139 V HA -0.258 3.862 4.120 0.001 0.000 0.251 139 V C 2.382 178.479 176.094 0.004 0.000 1.064 139 V CA 2.364 64.665 62.300 0.003 0.000 1.066 139 V CB -0.925 30.898 31.823 0.000 0.000 0.667 139 V HN 0.695 nan 8.190 nan 0.000 0.461 140 T N 0.141 114.699 114.554 0.007 0.000 2.777 140 T HA -0.081 4.269 4.350 0.001 0.000 0.266 140 T C 1.927 176.633 174.700 0.009 0.000 1.040 140 T CA 1.458 63.562 62.100 0.007 0.000 1.141 140 T CB -0.552 68.320 68.868 0.007 0.000 0.868 140 T HN 0.624 nan 8.240 nan 0.000 0.444 141 G N 1.541 110.348 108.800 0.013 0.000 2.421 141 G HA2 -0.221 3.739 3.960 0.001 0.000 0.216 141 G HA3 -0.221 3.739 3.960 0.001 0.000 0.216 141 G C 1.694 176.603 174.900 0.015 0.000 1.171 141 G CA 0.447 45.556 45.100 0.017 0.000 0.775 141 G HN 0.408 nan 8.290 nan 0.000 0.543 142 R N -0.099 120.409 120.500 0.012 0.000 2.103 142 R HA -0.021 4.319 4.340 0.001 0.000 0.242 142 R C 2.580 178.880 176.300 0.001 0.000 1.142 142 R CA 1.306 57.408 56.100 0.004 0.000 0.960 142 R CB -0.421 29.876 30.300 -0.004 0.000 0.858 142 R HN 0.382 nan 8.270 nan 0.000 0.439 143 I N 0.368 120.939 120.570 0.002 0.000 2.179 143 I HA -0.264 3.906 4.170 0.001 0.000 0.242 143 I C 2.619 178.740 176.117 0.008 0.000 1.088 143 I CA 1.243 62.545 61.300 0.003 0.000 1.357 143 I CB -0.533 37.469 38.000 0.003 0.000 1.051 143 I HN 0.230 nan 8.210 nan 0.000 0.409 144 A N 0.210 123.036 122.820 0.010 0.000 1.877 144 A HA -0.304 4.017 4.320 0.001 0.000 0.216 144 A C 2.224 179.819 177.584 0.019 0.000 1.186 144 A CA 1.912 53.957 52.037 0.014 0.000 0.620 144 A CB -0.712 18.295 19.000 0.010 0.000 0.822 144 A HN 0.375 nan 8.150 nan 0.000 0.443 145 Q N -0.197 119.613 119.800 0.017 0.000 2.062 145 Q HA -0.166 4.175 4.340 0.001 0.000 0.209 145 Q C 2.098 178.111 176.000 0.021 0.000 0.996 145 Q CA 2.764 58.579 55.803 0.020 0.000 0.859 145 Q CB -1.258 27.490 28.738 0.017 0.000 0.920 145 Q HN 0.620 nan 8.270 nan 0.000 0.415 146 T N 1.276 115.836 114.554 0.010 0.000 2.597 146 T HA -0.196 4.155 4.350 0.001 0.000 0.267 146 T C 1.779 176.492 174.700 0.020 0.000 1.053 146 T CA 1.618 63.720 62.100 0.002 0.000 1.165 146 T CB -0.499 68.363 68.868 -0.010 0.000 0.863 146 T HN 0.239 nan 8.240 nan 0.000 0.427 147 L N 0.314 121.552 121.223 0.026 0.000 1.997 147 L HA -0.145 4.195 4.340 0.001 0.000 0.216 147 L C 2.610 179.513 176.870 0.056 0.000 1.074 147 L CA 1.563 56.425 54.840 0.037 0.000 0.763 147 L CB -0.723 41.355 42.059 0.033 0.000 0.890 147 L HN 0.292 nan 8.230 nan 0.000 0.434 148 L N -0.330 120.934 121.223 0.068 0.000 2.261 148 L HA -0.231 4.109 4.340 0.001 0.000 0.216 148 L C 2.268 179.204 176.870 0.110 0.000 1.114 148 L CA 0.762 55.669 54.840 0.111 0.000 0.777 148 L CB -0.405 41.705 42.059 0.085 0.000 0.910 148 L HN 0.398 nan 8.230 nan 0.000 0.440 149 N N -0.306 118.435 118.700 0.067 0.000 2.245 149 N HA -0.026 4.714 4.740 0.001 0.000 0.185 149 N C 1.887 177.428 175.510 0.051 0.000 1.036 149 N CA 0.864 53.947 53.050 0.055 0.000 0.857 149 N CB -0.195 38.311 38.487 0.031 0.000 1.015 149 N HN 0.179 nan 8.380 nan 0.000 0.436 150 L N 1.029 122.282 121.223 0.051 0.000 2.129 150 L HA -0.172 4.168 4.340 0.001 0.000 0.212 150 L C 2.135 179.025 176.870 0.033 0.000 1.087 150 L CA 1.335 56.210 54.840 0.059 0.000 0.757 150 L CB -0.361 41.739 42.059 0.067 0.000 0.896 150 L HN 0.144 nan 8.230 nan 0.000 0.434 151 A N -1.060 121.773 122.820 0.022 0.000 2.119 151 A HA -0.099 4.221 4.320 0.001 0.000 0.216 151 A C 1.980 179.522 177.584 -0.070 0.000 1.152 151 A CA 0.705 52.728 52.037 -0.023 0.000 0.708 151 A CB -0.158 18.836 19.000 -0.011 0.000 0.805 151 A HN 0.223 nan 8.150 nan 0.000 0.460 152 K N 0.097 120.488 120.400 -0.014 0.000 2.596 152 K HA 0.173 4.493 4.320 0.001 0.000 0.211 152 K C -0.497 176.094 176.600 -0.013 0.000 1.046 152 K CA 0.033 56.307 56.287 -0.022 0.000 1.202 152 K CB -0.023 32.512 32.500 0.058 0.000 0.925 152 K HN 0.540 nan 8.250 nan 0.000 0.486 153 Q N -0.530 119.258 119.800 -0.020 0.000 2.433 153 Q HA 0.224 4.564 4.340 0.001 0.000 0.279 153 Q C -2.066 173.922 176.000 -0.020 0.000 1.105 153 Q CA -1.885 53.914 55.803 -0.006 0.000 0.815 153 Q CB 1.715 30.463 28.738 0.016 0.000 1.403 153 Q HN -0.104 nan 8.270 nan 0.000 0.435 154 P HA -0.061 nan 4.420 nan 0.000 0.247 154 P C -0.709 176.583 177.300 -0.014 0.000 1.225 154 P CA 0.797 63.887 63.100 -0.015 0.000 0.768 154 P CB 0.175 31.870 31.700 -0.008 0.000 1.020 155 D N -2.001 118.392 120.400 -0.013 0.000 2.398 155 D HA 0.230 4.870 4.640 0.001 0.000 0.210 155 D C 1.423 177.715 176.300 -0.013 0.000 1.094 155 D CA -0.321 53.671 54.000 -0.014 0.000 0.839 155 D CB -0.064 40.726 40.800 -0.016 0.000 0.963 155 D HN 0.000 nan 8.370 nan 0.000 0.506 156 A N 0.424 123.234 122.820 -0.016 0.000 3.289 156 A HA 0.519 4.839 4.320 0.001 0.000 0.157 156 A C 0.632 178.208 177.584 -0.014 0.000 1.293 156 A CA 0.515 52.541 52.037 -0.018 0.000 0.896 156 A CB 0.075 19.053 19.000 -0.037 0.000 0.998 156 A HN 0.212 nan 8.150 nan 0.000 0.519 157 M N -3.043 116.545 119.600 -0.020 0.000 3.198 157 M HA 0.272 4.753 4.480 0.001 0.000 0.273 157 M C -1.313 174.985 176.300 -0.003 0.000 0.983 157 M CA 0.097 55.395 55.300 -0.003 0.000 0.801 157 M CB 1.075 33.684 32.600 0.015 0.000 1.603 157 M HN 0.936 nan 8.290 nan 0.000 0.559 158 T N -1.155 113.415 114.554 0.027 0.000 2.916 158 T HA 0.908 5.259 4.350 0.001 0.000 0.292 158 T C -0.972 173.808 174.700 0.133 0.000 1.064 158 T CA -0.434 61.694 62.100 0.046 0.000 1.011 158 T CB 2.581 71.460 68.868 0.018 0.000 1.152 158 T HN 0.796 nan 8.240 nan 0.000 0.510 159 H N 0.746 119.811 119.070 -0.008 0.000 2.988 159 H HA 0.231 4.788 4.556 0.001 0.000 0.284 159 H C -2.729 172.603 175.328 0.008 0.000 1.284 159 H CA -0.995 55.054 56.048 0.001 0.000 1.431 159 H CB 1.736 31.500 29.762 0.004 0.000 1.954 159 H HN 0.452 nan 8.280 nan 0.000 0.509 160 P HA -0.128 nan 4.420 nan 0.000 0.215 160 P C 0.697 178.124 177.300 0.212 0.000 1.157 160 P CA 1.322 64.441 63.100 0.030 0.000 0.874 160 P CB 0.314 31.957 31.700 -0.095 0.000 0.790 161 D N -0.535 120.162 120.400 0.495 0.000 2.378 161 D HA 0.107 4.748 4.640 0.001 0.000 0.227 161 D C 1.512 177.908 176.300 0.159 0.000 1.012 161 D CA 1.210 55.372 54.000 0.271 0.000 0.905 161 D CB 0.316 41.231 40.800 0.192 0.000 0.895 161 D HN 0.321 nan 8.370 nan 0.000 0.532 162 G N 0.294 109.214 108.800 0.201 0.000 2.113 162 G HA2 -0.036 3.924 3.960 0.001 0.000 0.082 162 G HA3 -0.036 3.924 3.960 0.001 0.000 0.082 162 G C -1.109 173.833 174.900 0.071 0.000 1.155 162 G CA -0.499 44.669 45.100 0.114 0.000 1.241 162 G HN 0.038 nan 8.290 nan 0.000 0.453 163 M N 1.033 120.631 119.600 -0.003 0.000 2.464 163 M HA 0.665 5.146 4.480 0.001 0.000 0.308 163 M C -0.606 175.665 176.300 -0.048 0.000 1.127 163 M CA -0.656 54.624 55.300 -0.034 0.000 0.913 163 M CB 1.423 33.956 32.600 -0.111 0.000 1.689 163 M HN 0.763 nan 8.290 nan 0.000 0.445 164 Q N 3.849 123.632 119.800 -0.029 0.000 2.306 164 Q HA 0.846 5.186 4.340 0.001 0.000 0.265 164 Q C -1.580 174.413 176.000 -0.011 0.000 1.022 164 Q CA -0.718 55.065 55.803 -0.034 0.000 0.853 164 Q CB 2.584 31.309 28.738 -0.021 0.000 1.327 164 Q HN 0.876 nan 8.270 nan 0.000 0.449 165 I N -0.588 119.979 120.570 -0.005 0.000 2.865 165 I HA 0.503 4.673 4.170 0.001 0.000 0.302 165 I C -1.689 174.435 176.117 0.012 0.000 1.140 165 I CA -1.227 60.077 61.300 0.006 0.000 1.021 165 I CB 2.063 40.072 38.000 0.014 0.000 1.233 165 I HN 0.586 nan 8.210 nan 0.000 0.427 166 K N 4.645 125.052 120.400 0.011 0.000 2.296 166 K HA 0.655 4.975 4.320 0.001 0.000 0.257 166 K C -0.781 175.828 176.600 0.015 0.000 1.088 166 K CA -0.182 56.111 56.287 0.009 0.000 0.980 166 K CB 0.832 33.331 32.500 -0.001 0.000 1.430 166 K HN 0.559 nan 8.250 nan 0.000 0.441 167 I N 0.793 121.377 120.570 0.023 0.000 2.994 167 I HA 0.387 4.558 4.170 0.001 0.000 0.306 167 I C -0.633 175.500 176.117 0.027 0.000 1.195 167 I CA -0.249 61.072 61.300 0.036 0.000 1.001 167 I CB 2.403 40.433 38.000 0.050 0.000 1.244 167 I HN 0.651 nan 8.210 nan 0.000 0.437 168 T N 2.081 116.653 114.554 0.029 0.000 2.949 168 T HA 0.534 4.885 4.350 0.001 0.000 0.287 168 T C 1.004 175.716 174.700 0.019 0.000 1.034 168 T CA -0.438 61.673 62.100 0.019 0.000 1.018 168 T CB 1.537 70.412 68.868 0.012 0.000 1.135 168 T HN 0.626 nan 8.240 nan 0.000 0.532 169 R N -0.177 120.330 120.500 0.012 0.000 2.096 169 R HA -0.072 4.268 4.340 0.001 0.000 0.235 169 R C 2.665 178.969 176.300 0.007 0.000 1.127 169 R CA 1.764 57.869 56.100 0.009 0.000 0.968 169 R CB -0.291 30.012 30.300 0.005 0.000 0.861 169 R HN 0.755 nan 8.270 nan 0.000 0.440 170 Q N 0.328 120.132 119.800 0.006 0.000 2.079 170 Q HA -0.172 4.169 4.340 0.001 0.000 0.200 170 Q C 1.615 177.621 176.000 0.010 0.000 0.974 170 Q CA 1.425 57.229 55.803 0.002 0.000 0.840 170 Q CB 0.211 28.948 28.738 -0.002 0.000 0.898 170 Q HN 0.373 nan 8.270 nan 0.000 0.430 171 E N 0.560 120.776 120.200 0.027 0.000 2.019 171 E HA -0.260 4.091 4.350 0.001 0.000 0.208 171 E C 2.089 178.706 176.600 0.027 0.000 1.030 171 E CA 1.647 58.080 56.400 0.054 0.000 0.856 171 E CB -0.561 29.194 29.700 0.092 0.000 0.781 171 E HN 0.421 nan 8.360 nan 0.000 0.471 172 I N 1.424 122.008 120.570 0.022 0.000 2.143 172 I HA -0.280 3.890 4.170 0.001 0.000 0.245 172 I C 2.692 178.803 176.117 -0.009 0.000 1.068 172 I CA 1.589 62.891 61.300 0.004 0.000 1.326 172 I CB -0.920 37.086 38.000 0.009 0.000 1.028 172 I HN 0.237 nan 8.210 nan 0.000 0.412 173 G N -0.093 108.703 108.800 -0.006 0.000 2.440 173 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 173 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 173 G C 1.558 176.447 174.900 -0.019 0.000 1.154 173 G CA 0.562 45.655 45.100 -0.012 0.000 0.767 173 G HN 0.464 nan 8.290 nan 0.000 0.552 174 Q N -0.353 119.436 119.800 -0.019 0.000 2.167 174 Q HA 0.050 4.390 4.340 0.001 0.000 0.202 174 Q C 2.539 178.513 176.000 -0.043 0.000 0.970 174 Q CA 0.798 56.584 55.803 -0.027 0.000 0.855 174 Q CB -0.111 28.616 28.738 -0.018 0.000 0.911 174 Q HN 0.559 nan 8.270 nan 0.000 0.438 175 I N 0.058 120.596 120.570 -0.054 0.000 2.500 175 I HA -0.151 4.019 4.170 0.001 0.000 0.252 175 I C 2.053 178.135 176.117 -0.058 0.000 1.142 175 I CA 0.730 61.980 61.300 -0.083 0.000 1.451 175 I CB 0.072 38.002 38.000 -0.116 0.000 1.093 175 I HN 0.101 nan 8.210 nan 0.000 0.430 176 V N -2.219 117.671 119.914 -0.039 0.000 3.643 176 V HA 0.529 4.649 4.120 0.001 0.000 0.280 176 V C 1.011 177.089 176.094 -0.026 0.000 1.351 176 V CA 0.257 62.538 62.300 -0.031 0.000 1.073 176 V CB -0.237 31.573 31.823 -0.021 0.000 0.863 176 V HN 0.436 nan 8.190 nan 0.000 0.436 177 G N 0.780 109.564 108.800 -0.025 0.000 2.756 177 G HA2 -0.035 3.926 3.960 0.001 0.000 0.272 177 G HA3 -0.035 3.926 3.960 0.001 0.000 0.272 177 G C -0.164 174.726 174.900 -0.016 0.000 1.128 177 G CA 0.105 45.192 45.100 -0.022 0.000 1.145 177 G HN 2.206 nan 8.290 nan 0.000 0.545 178 C N -1.181 118.110 119.300 -0.015 0.000 3.275 178 C HA 0.886 5.346 4.460 0.001 0.000 0.345 178 C C 0.669 175.652 174.990 -0.012 0.000 1.257 178 C CA -0.047 58.964 59.018 -0.012 0.000 1.203 178 C CB 1.175 28.910 27.740 -0.009 0.000 1.492 178 C HN 2.264 nan 8.230 nan 0.000 0.484 179 S N 1.475 117.169 115.700 -0.010 0.000 2.576 179 S HA 0.254 4.725 4.470 0.001 0.000 0.272 179 S C 1.165 175.761 174.600 -0.007 0.000 1.352 179 S CA 0.679 58.874 58.200 -0.010 0.000 1.021 179 S CB 0.473 63.668 63.200 -0.008 0.000 0.887 179 S HN 1.121 nan 8.310 nan 0.000 0.542 180 R N 1.496 121.992 120.500 -0.007 0.000 2.191 180 R HA -0.228 4.112 4.340 0.001 0.000 0.248 180 R C 2.377 178.676 176.300 -0.002 0.000 1.127 180 R CA 2.607 58.704 56.100 -0.005 0.000 0.943 180 R CB -0.467 29.830 30.300 -0.006 0.000 0.891 180 R HN 0.942 nan 8.270 nan 0.000 0.439 181 E N -1.171 119.027 120.200 -0.003 0.000 2.158 181 E HA -0.082 4.268 4.350 0.001 0.000 0.191 181 E C 1.850 178.450 176.600 -0.000 0.000 0.982 181 E CA 1.299 57.698 56.400 -0.001 0.000 0.823 181 E CB -0.400 29.299 29.700 -0.002 0.000 0.766 181 E HN 0.296 nan 8.360 nan 0.000 0.468 182 T N 2.044 116.597 114.554 -0.001 0.000 2.684 182 T HA -0.104 4.246 4.350 0.001 0.000 0.267 182 T C 2.181 176.881 174.700 0.001 0.000 1.036 182 T CA 1.732 63.831 62.100 -0.001 0.000 1.148 182 T CB -0.309 68.558 68.868 -0.002 0.000 0.863 182 T HN 0.011 nan 8.240 nan 0.000 0.436 183 V N 1.426 121.340 119.914 0.001 0.000 2.282 183 V HA -0.181 3.939 4.120 0.001 0.000 0.249 183 V C 2.835 178.932 176.094 0.005 0.000 1.057 183 V CA 2.076 64.378 62.300 0.003 0.000 1.032 183 V CB -1.445 30.380 31.823 0.003 0.000 0.645 183 V HN 0.609 nan 8.190 nan 0.000 0.447 184 G N -0.382 108.421 108.800 0.005 0.000 2.421 184 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 184 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 184 G C 1.730 176.634 174.900 0.007 0.000 1.171 184 G CA 0.830 45.934 45.100 0.007 0.000 0.775 184 G HN 0.437 nan 8.290 nan 0.000 0.543 185 R N -0.138 120.365 120.500 0.005 0.000 2.083 185 R HA -0.015 4.325 4.340 0.001 0.000 0.237 185 R C 2.590 178.892 176.300 0.005 0.000 1.137 185 R CA 1.385 57.488 56.100 0.004 0.000 0.951 185 R CB -0.420 29.882 30.300 0.003 0.000 0.851 185 R HN 0.399 nan 8.270 nan 0.000 0.434 186 I N 0.620 121.193 120.570 0.004 0.000 2.439 186 I HA -0.230 3.940 4.170 0.001 0.000 0.251 186 I C 2.024 178.145 176.117 0.005 0.000 1.139 186 I CA 0.985 62.288 61.300 0.004 0.000 1.438 186 I CB -0.111 37.891 38.000 0.004 0.000 1.085 186 I HN 0.121 nan 8.210 nan 0.000 0.427 187 L N 0.851 122.078 121.223 0.007 0.000 2.141 187 L HA -0.194 4.146 4.340 0.001 0.000 0.209 187 L C 2.570 179.444 176.870 0.007 0.000 1.094 187 L CA 1.273 56.118 54.840 0.008 0.000 0.763 187 L CB -0.548 41.518 42.059 0.011 0.000 0.908 187 L HN 0.248 nan 8.230 nan 0.000 0.437 188 K N 0.479 120.884 120.400 0.007 0.000 2.097 188 K HA -0.211 4.109 4.320 0.001 0.000 0.205 188 K C 2.173 178.775 176.600 0.003 0.000 1.050 188 K CA 1.451 57.742 56.287 0.006 0.000 0.938 188 K CB -0.159 32.345 32.500 0.007 0.000 0.718 188 K HN 0.160 nan 8.250 nan 0.000 0.442 189 M N 0.729 120.331 119.600 0.003 0.000 2.086 189 M HA -0.117 4.364 4.480 0.001 0.000 0.261 189 M C 1.886 178.187 176.300 0.001 0.000 1.067 189 M CA 1.561 56.862 55.300 0.002 0.000 1.116 189 M CB -0.036 32.566 32.600 0.003 0.000 1.348 189 M HN 0.238 nan 8.290 nan 0.000 0.407 190 L N -0.624 120.600 121.223 0.002 0.000 2.056 190 L HA -0.202 4.138 4.340 0.001 0.000 0.207 190 L C 2.286 179.155 176.870 -0.002 0.000 1.078 190 L CA 1.329 56.169 54.840 0.001 0.000 0.749 190 L CB -0.819 41.241 42.059 0.002 0.000 0.901 190 L HN 0.369 nan 8.230 nan 0.000 0.433 191 E N 0.308 120.506 120.200 -0.002 0.000 2.085 191 E HA -0.257 4.094 4.350 0.001 0.000 0.194 191 E C 1.710 178.306 176.600 -0.006 0.000 0.994 191 E CA 1.468 57.864 56.400 -0.007 0.000 0.801 191 E CB 0.097 29.792 29.700 -0.008 0.000 0.743 191 E HN 0.419 nan 8.360 nan 0.000 0.453 192 D N 0.336 120.733 120.400 -0.004 0.000 2.149 192 D HA -0.173 4.468 4.640 0.001 0.000 0.198 192 D C 1.238 177.536 176.300 -0.003 0.000 0.990 192 D CA 1.113 55.111 54.000 -0.003 0.000 0.839 192 D CB -0.166 40.633 40.800 -0.001 0.000 0.948 192 D HN 0.249 nan 8.370 nan 0.000 0.460 193 Q N 0.809 120.608 119.800 -0.003 0.000 2.329 193 Q HA 0.040 4.380 4.340 0.001 0.000 0.208 193 Q C -0.421 175.577 176.000 -0.003 0.000 0.934 193 Q CA -0.192 55.609 55.803 -0.003 0.000 0.951 193 Q CB -0.251 28.486 28.738 -0.002 0.000 1.017 193 Q HN 0.259 nan 8.270 nan 0.000 0.490 194 N N -0.266 118.432 118.700 -0.004 0.000 2.698 194 N HA -0.231 4.509 4.740 0.001 0.000 0.258 194 N C -0.082 175.426 175.510 -0.003 0.000 0.978 194 N CA 0.501 53.549 53.050 -0.004 0.000 0.777 194 N CB -1.161 37.324 38.487 -0.002 0.000 0.907 194 N HN 0.251 nan 8.380 nan 0.000 0.543 195 L N -0.472 120.749 121.223 -0.004 0.000 2.354 195 L HA 0.391 4.731 4.340 0.001 0.000 0.212 195 L C 1.331 178.200 176.870 -0.001 0.000 1.091 195 L CA 0.892 55.731 54.840 -0.001 0.000 0.828 195 L CB 0.047 42.105 42.059 -0.000 0.000 0.973 195 L HN 0.630 nan 8.230 nan 0.000 0.461 196 I N -5.370 115.195 120.570 -0.009 0.000 3.195 196 I HA 0.609 4.779 4.170 0.001 0.000 0.313 196 I C -0.647 175.450 176.117 -0.034 0.000 1.237 196 I CA -0.800 60.488 61.300 -0.020 0.000 0.963 196 I CB 2.266 40.259 38.000 -0.011 0.000 1.278 196 I HN -0.218 nan 8.210 nan 0.000 0.460 197 S N 2.254 117.921 115.700 -0.055 0.000 2.789 197 S HA 0.859 5.329 4.470 0.001 0.000 0.286 197 S C -0.623 173.945 174.600 -0.053 0.000 1.153 197 S CA -0.228 57.931 58.200 -0.068 0.000 1.084 197 S CB 1.081 64.222 63.200 -0.097 0.000 1.036 197 S HN 1.179 nan 8.310 nan 0.000 0.484 198 A N 2.988 125.795 122.820 -0.022 0.000 2.295 198 A HA 0.769 5.090 4.320 0.001 0.000 0.318 198 A C 0.166 177.821 177.584 0.118 0.000 1.134 198 A CA -0.539 51.517 52.037 0.033 0.000 0.827 198 A CB 0.669 19.691 19.000 0.036 0.000 1.136 198 A HN 1.113 nan 8.150 nan 0.000 0.493 199 H N 0.091 119.156 119.070 -0.007 0.000 3.943 199 H HA 0.229 4.785 4.556 0.000 0.000 0.229 199 H C 1.086 176.414 175.328 -0.001 0.000 1.215 199 H CA 0.397 56.444 56.048 -0.002 0.000 1.179 199 H CB 0.042 29.805 29.762 0.002 0.000 3.217 199 H HN 1.493 nan 8.280 nan 0.000 0.594 200 G N 1.565 110.397 108.800 0.054 0.000 2.498 200 G HA2 -0.313 3.647 3.960 0.001 0.000 0.229 200 G HA3 -0.313 3.647 3.960 0.001 0.000 0.229 200 G C 0.191 175.105 174.900 0.024 0.000 1.156 200 G CA 0.489 45.596 45.100 0.011 0.000 0.680 200 G HN 0.207 nan 8.290 nan 0.000 0.512 201 K N 2.614 123.040 120.400 0.043 0.000 2.423 201 K HA 0.585 4.905 4.320 0.001 0.000 0.234 201 K C 0.161 176.783 176.600 0.036 0.000 1.051 201 K CA -0.008 56.301 56.287 0.037 0.000 1.021 201 K CB 1.087 33.610 32.500 0.038 0.000 1.474 201 K HN 0.252 nan 8.250 nan 0.000 0.474 202 T N 2.260 116.827 114.554 0.022 0.000 2.946 202 T HA 0.103 4.453 4.350 0.001 0.000 0.311 202 T C 0.355 175.036 174.700 -0.032 0.000 1.063 202 T CA 0.218 62.320 62.100 0.003 0.000 1.139 202 T CB 0.245 69.118 68.868 0.008 0.000 0.994 202 T HN 0.228 nan 8.240 nan 0.000 0.547 203 I N 3.444 123.971 120.570 -0.070 0.000 2.428 203 I HA 0.208 4.379 4.170 0.001 0.000 0.279 203 I C -0.232 175.827 176.117 -0.096 0.000 1.040 203 I CA -0.388 60.824 61.300 -0.147 0.000 1.171 203 I CB 1.129 38.947 38.000 -0.303 0.000 1.312 203 I HN 0.321 nan 8.210 nan 0.000 0.470 204 V N 6.722 126.610 119.914 -0.044 0.000 2.405 204 V HA 0.012 4.133 4.120 0.001 0.000 0.264 204 V C 1.602 177.723 176.094 0.045 0.000 1.048 204 V CA -0.286 62.023 62.300 0.015 0.000 0.966 204 V CB 0.844 32.704 31.823 0.062 0.000 1.015 204 V HN 0.694 nan 8.190 nan 0.000 0.477 205 V N 2.838 122.777 119.914 0.042 0.000 2.453 205 V HA -0.177 3.943 4.120 0.001 0.000 0.252 205 V C 0.751 176.945 176.094 0.167 0.000 1.068 205 V CA 1.108 63.449 62.300 0.069 0.000 1.070 205 V CB -1.494 30.353 31.823 0.040 0.000 0.664 205 V HN 1.038 nan 8.190 nan 0.000 0.461 206 Y N 0.124 120.423 120.300 -0.003 0.000 2.529 206 Y HA 0.195 4.745 4.550 0.001 0.000 0.022 206 Y C 0.770 176.674 175.900 0.007 0.000 1.725 206 Y CA 0.926 59.028 58.100 0.004 0.000 1.403 206 Y CB -1.018 37.448 38.460 0.010 0.000 2.050 206 Y HN 0.675 nan 8.280 nan 0.000 0.257 207 G N 1.378 109.735 108.800 -0.738 0.000 3.751 207 G HA2 0.160 4.120 3.960 0.001 0.000 0.216 207 G HA3 0.160 4.120 3.960 0.001 0.000 0.216 207 G C -0.058 174.566 174.900 -0.460 0.000 0.911 207 G CA 0.205 44.996 45.100 -0.516 0.000 0.869 207 G HN 0.984 nan 8.290 nan 0.000 0.462 208 T N 0.000 114.315 114.554 -0.398 0.000 3.816 208 T HA 0.000 4.350 4.350 0.001 0.000 0.228 208 T CA 0.000 61.968 62.100 -0.219 0.000 1.349 208 T CB 0.000 68.801 68.868 -0.111 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658