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 3kop_1_C DATA FIRST_RESID -6 DATA SEQUENCE ENLYFQGXAR YINITLEKRG VTCKALLLDD VAPRTSKAVW DALPQSSQVF DATA SEQUENCE HGKYARNEIY NLVPAFAPKE PGAENTTVTP IPGDVCYFTF TSNDLKTPSH DATA SEQUENCE GYEXXXXXXX XQTIVDLAVF YGRNNLLLNG DTGWVPGNVF ATIVEGLDEX DATA SEQUENCE AAACQDIWXG GARDETLTFS RAE 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 -6 E HA 0.000 nan 4.350 nan 0.000 0.291 -6 E C 0.000 176.548 176.600 -0.087 0.000 1.382 -6 E CA 0.000 56.356 56.400 -0.073 0.000 0.976 -6 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 -5 N N 1.162 119.808 118.700 -0.091 0.000 2.395 -5 N HA 0.214 4.926 4.740 -0.047 0.000 0.246 -5 N C 1.071 176.499 175.510 -0.137 0.000 1.246 -5 N CA 0.196 53.190 53.050 -0.093 0.000 0.879 -5 N CB 1.396 39.844 38.487 -0.065 0.000 1.098 -5 N HN 0.340 nan 8.380 nan 0.000 0.444 -4 L N 2.903 124.008 121.223 -0.197 0.000 1.976 -4 L HA -0.132 4.180 4.340 -0.047 0.000 0.209 -4 L C 0.796 177.399 176.870 -0.444 0.000 1.071 -4 L CA 1.979 56.580 54.840 -0.398 0.000 0.746 -4 L CB -0.468 41.240 42.059 -0.585 0.000 0.890 -4 L HN 0.608 nan 8.230 nan 0.000 0.432 -3 Y N -2.284 118.011 120.300 -0.009 0.000 2.610 -3 Y HA 0.194 4.715 4.550 -0.047 0.000 0.234 -3 Y C 0.479 176.393 175.900 0.023 0.000 1.050 -3 Y CA -0.292 57.817 58.100 0.014 0.000 1.381 -3 Y CB -0.857 37.623 38.460 0.034 0.000 1.187 -3 Y HN -0.054 nan 8.280 nan 0.000 0.495 -2 F N 2.254 122.253 119.950 0.082 0.000 2.445 -2 F HA 0.259 4.758 4.527 -0.046 0.000 0.359 -2 F C 0.551 176.317 175.800 -0.056 0.000 1.101 -2 F CA -0.176 57.805 58.000 -0.031 0.000 1.177 -2 F CB 0.687 39.602 39.000 -0.142 0.000 1.110 -2 F HN 0.202 nan 8.300 nan 0.000 0.522 -1 Q N 4.268 123.608 119.800 -0.767 0.000 2.159 -1 Q HA 0.262 4.574 4.340 -0.047 0.000 0.217 -1 Q C 0.712 176.330 176.000 -0.637 0.000 0.818 -1 Q CA -0.327 55.174 55.803 -0.503 0.000 1.008 -1 Q CB 1.149 29.705 28.738 -0.303 0.000 1.148 -1 Q HN 0.857 nan 8.270 nan 0.000 0.491 3 R N 0.504 120.754 120.500 -0.418 0.000 2.598 3 R HA 0.719 5.030 4.340 -0.047 0.000 0.279 3 R C -1.455 174.508 176.300 -0.562 0.000 0.984 3 R CA -0.383 55.416 56.100 -0.503 0.000 0.999 3 R CB 1.185 30.910 30.300 -0.958 0.000 1.114 3 R HN 0.671 nan 8.270 nan 0.000 0.493 4 Y N 1.181 121.523 120.300 0.070 0.000 2.512 4 Y HA 0.469 4.990 4.550 -0.047 0.000 0.348 4 Y C 0.186 176.289 175.900 0.339 0.000 0.990 4 Y CA -1.214 56.989 58.100 0.172 0.000 1.033 4 Y CB 1.843 40.373 38.460 0.116 0.000 1.259 4 Y HN 0.464 nan 8.280 nan 0.000 0.461 5 I N -0.212 120.620 120.570 0.437 0.000 2.530 5 I HA 0.645 4.787 4.170 -0.047 0.000 0.297 5 I C -1.022 175.232 176.117 0.227 0.000 1.011 5 I CA -0.959 60.551 61.300 0.349 0.000 1.107 5 I CB 1.810 40.049 38.000 0.398 0.000 1.285 5 I HN 0.441 nan 8.210 nan 0.000 0.436 6 N N 6.022 124.805 118.700 0.137 0.000 2.498 6 N HA 0.587 5.299 4.740 -0.047 0.000 0.287 6 N C -0.897 174.605 175.510 -0.014 0.000 1.097 6 N CA -0.221 52.860 53.050 0.052 0.000 0.973 6 N CB 2.237 40.733 38.487 0.014 0.000 1.153 6 N HN 0.600 nan 8.380 nan 0.000 0.472 7 I N 1.235 121.749 120.570 -0.092 0.000 2.439 7 I HA 0.229 4.371 4.170 -0.047 0.000 0.285 7 I C -0.464 175.513 176.117 -0.233 0.000 1.021 7 I CA -0.388 60.737 61.300 -0.291 0.000 1.091 7 I CB 1.818 39.641 38.000 -0.295 0.000 1.242 7 I HN 0.170 nan 8.210 nan 0.000 0.439 8 T N 6.851 121.249 114.554 -0.259 0.000 2.848 8 T HA 0.532 4.854 4.350 -0.047 0.000 0.285 8 T C -0.322 174.280 174.700 -0.164 0.000 0.995 8 T CA -0.511 61.490 62.100 -0.165 0.000 0.970 8 T CB 1.710 70.508 68.868 -0.117 0.000 0.976 8 T HN 0.274 nan 8.240 nan 0.000 0.441 9 L N 3.578 124.724 121.223 -0.127 0.000 2.261 9 L HA 0.335 4.647 4.340 -0.047 0.000 0.289 9 L C 1.583 178.401 176.870 -0.086 0.000 1.059 9 L CA -0.558 54.217 54.840 -0.109 0.000 0.816 9 L CB 0.826 42.825 42.059 -0.100 0.000 1.191 9 L HN 0.684 nan 8.230 nan 0.000 0.431 10 E N 2.516 122.667 120.200 -0.082 0.000 2.107 10 E HA -0.193 4.128 4.350 -0.047 0.000 0.191 10 E C 1.643 178.209 176.600 -0.057 0.000 0.982 10 E CA 1.018 57.379 56.400 -0.066 0.000 0.809 10 E CB 0.258 29.922 29.700 -0.061 0.000 0.756 10 E HN 0.544 nan 8.360 nan 0.000 0.459 11 K N 1.157 121.521 120.400 -0.060 0.000 2.031 11 K HA -0.049 4.243 4.320 -0.047 0.000 0.205 11 K C 2.195 178.766 176.600 -0.049 0.000 1.049 11 K CA 0.772 57.028 56.287 -0.052 0.000 0.939 11 K CB 0.103 32.570 32.500 -0.055 0.000 0.717 11 K HN -0.108 nan 8.250 nan 0.000 0.438 12 R N -0.560 119.908 120.500 -0.053 0.000 2.189 12 R HA 0.003 4.315 4.340 -0.047 0.000 0.223 12 R C 0.753 177.025 176.300 -0.046 0.000 1.092 12 R CA 0.760 56.831 56.100 -0.049 0.000 0.989 12 R CB -0.067 30.201 30.300 -0.053 0.000 0.876 12 R HN 0.514 nan 8.270 nan 0.000 0.457 13 G N 0.884 109.653 108.800 -0.050 0.000 2.272 13 G HA2 -0.228 3.704 3.960 -0.047 0.000 0.280 13 G HA3 -0.228 3.704 3.960 -0.047 0.000 0.280 13 G C -0.320 174.552 174.900 -0.047 0.000 1.067 13 G CA 0.059 45.131 45.100 -0.047 0.000 0.902 13 G HN 0.146 nan 8.290 nan 0.000 0.500 14 V N 0.245 120.125 119.914 -0.056 0.000 2.495 14 V HA 0.791 4.883 4.120 -0.047 0.000 0.298 14 V C 0.393 176.449 176.094 -0.063 0.000 1.031 14 V CA -0.227 62.041 62.300 -0.053 0.000 0.871 14 V CB 2.087 33.877 31.823 -0.055 0.000 0.988 14 V HN 0.393 nan 8.190 nan 0.000 0.432 15 T N 3.710 118.232 114.554 -0.053 0.000 2.876 15 T HA 0.610 4.932 4.350 -0.047 0.000 0.289 15 T C -0.373 174.303 174.700 -0.041 0.000 1.014 15 T CA -0.437 61.629 62.100 -0.057 0.000 0.986 15 T CB 1.459 70.299 68.868 -0.048 0.000 1.021 15 T HN 1.009 nan 8.240 nan 0.000 0.458 16 C N 1.418 120.694 119.300 -0.039 0.000 2.913 16 C HA 0.909 5.341 4.460 -0.047 0.000 0.322 16 C C -0.817 174.178 174.990 0.007 0.000 1.292 16 C CA -1.112 57.899 59.018 -0.012 0.000 1.649 16 C CB 1.171 28.910 27.740 -0.001 0.000 2.139 16 C HN 0.956 nan 8.230 nan 0.000 0.475 17 K N 0.822 121.242 120.400 0.033 0.000 2.378 17 K HA 0.738 5.030 4.320 -0.047 0.000 0.252 17 K C -1.047 175.632 176.600 0.132 0.000 0.931 17 K CA -0.197 56.135 56.287 0.073 0.000 0.794 17 K CB 1.919 34.432 32.500 0.022 0.000 1.181 17 K HN 1.177 nan 8.250 nan 0.000 0.425 18 A N 3.876 126.822 122.820 0.210 0.000 2.371 18 A HA 0.436 4.728 4.320 -0.047 0.000 0.311 18 A C -1.385 176.370 177.584 0.285 0.000 1.068 18 A CA -0.812 51.350 52.037 0.208 0.000 0.744 18 A CB 1.149 20.226 19.000 0.128 0.000 1.239 18 A HN 0.723 nan 8.150 nan 0.000 0.435 19 L N 2.358 123.710 121.223 0.215 0.000 2.462 19 L HA 0.386 4.697 4.340 -0.047 0.000 0.272 19 L C -0.327 176.502 176.870 -0.067 0.000 1.166 19 L CA -0.057 54.749 54.840 -0.057 0.000 0.880 19 L CB 0.400 42.440 42.059 -0.031 0.000 1.142 19 L HN 0.645 nan 8.230 nan 0.000 0.473 20 L N 6.138 127.277 121.223 -0.140 0.000 2.319 20 L HA 0.252 4.564 4.340 -0.047 0.000 0.280 20 L C -0.129 176.710 176.870 -0.051 0.000 1.099 20 L CA 0.320 55.141 54.840 -0.030 0.000 0.828 20 L CB 0.480 42.507 42.059 -0.053 0.000 1.150 20 L HN 0.595 nan 8.230 nan 0.000 0.442 21 L N 5.642 126.883 121.223 0.030 0.000 2.583 21 L HA 0.137 4.449 4.340 -0.047 0.000 0.239 21 L C 0.749 177.638 176.870 0.033 0.000 1.347 21 L CA -0.255 54.597 54.840 0.020 0.000 1.246 21 L CB -0.545 41.535 42.059 0.035 0.000 1.496 21 L HN 0.667 nan 8.230 nan 0.000 0.413 22 D N 1.235 121.639 120.400 0.007 0.000 2.263 22 D HA -0.181 4.431 4.640 -0.047 0.000 0.208 22 D C 1.505 177.818 176.300 0.023 0.000 0.971 22 D CA 1.378 55.397 54.000 0.032 0.000 0.867 22 D CB 0.273 41.100 40.800 0.045 0.000 0.929 22 D HN 0.619 nan 8.370 nan 0.000 0.492 23 D N 0.473 120.873 120.400 0.000 0.000 2.110 23 D HA -0.133 4.479 4.640 -0.047 0.000 0.202 23 D C 2.117 178.406 176.300 -0.019 0.000 0.975 23 D CA 1.291 55.281 54.000 -0.017 0.000 0.839 23 D CB -0.737 40.050 40.800 -0.023 0.000 0.996 23 D HN 0.297 nan 8.370 nan 0.000 0.464 24 V N -3.233 116.676 119.914 -0.008 0.000 3.565 24 V HA 0.615 4.707 4.120 -0.047 0.000 0.260 24 V C 1.214 177.307 176.094 -0.001 0.000 1.231 24 V CA 0.306 62.599 62.300 -0.012 0.000 1.100 24 V CB -0.225 31.590 31.823 -0.013 0.000 0.807 24 V HN 0.316 nan 8.190 nan 0.000 0.454 25 A N 1.557 124.390 122.820 0.022 0.000 3.248 25 A HA 0.654 4.946 4.320 -0.047 0.000 0.315 25 A C -1.158 176.456 177.584 0.050 0.000 0.974 25 A CA -0.922 51.135 52.037 0.033 0.000 0.939 25 A CB 0.215 19.260 19.000 0.075 0.000 1.061 25 A HN 0.378 nan 8.150 nan 0.000 0.481 26 P HA -0.196 nan 4.420 nan 0.000 0.216 26 P C 1.348 178.791 177.300 0.239 0.000 1.153 26 P CA 1.130 64.317 63.100 0.144 0.000 0.848 26 P CB 0.203 31.931 31.700 0.046 0.000 0.787 27 R N -0.614 119.982 120.500 0.160 0.000 2.073 27 R HA -0.012 4.300 4.340 -0.047 0.000 0.229 27 R C 2.469 178.720 176.300 -0.081 0.000 1.120 27 R CA 1.765 57.928 56.100 0.106 0.000 0.967 27 R CB -1.274 29.051 30.300 0.041 0.000 0.862 27 R HN 0.207 nan 8.270 nan 0.000 0.436 28 T N 0.631 115.089 114.554 -0.160 0.000 2.777 28 T HA -0.081 4.241 4.350 -0.047 0.000 0.266 28 T C 2.043 176.576 174.700 -0.278 0.000 1.040 28 T CA 1.469 63.339 62.100 -0.383 0.000 1.141 28 T CB -0.128 68.510 68.868 -0.384 0.000 0.868 28 T HN 0.168 nan 8.240 nan 0.000 0.444 29 S N 0.962 116.627 115.700 -0.058 0.000 2.370 29 S HA -0.109 4.333 4.470 -0.047 0.000 0.226 29 S C 2.039 176.666 174.600 0.046 0.000 1.033 29 S CA 1.328 59.563 58.200 0.058 0.000 1.011 29 S CB -0.203 63.064 63.200 0.112 0.000 0.852 29 S HN 0.497 nan 8.310 nan 0.000 0.457 30 K N 1.365 121.763 120.400 -0.004 0.000 2.062 30 K HA 0.073 4.364 4.320 -0.047 0.000 0.205 30 K C 2.191 178.790 176.600 -0.001 0.000 1.051 30 K CA 1.003 57.267 56.287 -0.039 0.000 0.941 30 K CB -0.384 31.948 32.500 -0.280 0.000 0.719 30 K HN 0.248 nan 8.250 nan 0.000 0.440 31 A N 0.552 123.348 122.820 -0.040 0.000 1.883 31 A HA -0.139 4.153 4.320 -0.047 0.000 0.217 31 A C 2.236 179.942 177.584 0.203 0.000 1.186 31 A CA 1.926 54.000 52.037 0.063 0.000 0.624 31 A CB -0.781 18.209 19.000 -0.016 0.000 0.822 31 A HN 0.168 nan 8.150 nan 0.000 0.444 32 V N -1.438 118.532 119.914 0.094 0.000 2.283 32 V HA -0.237 3.855 4.120 -0.047 0.000 0.243 32 V C 2.254 178.337 176.094 -0.017 0.000 1.039 32 V CA 1.653 63.947 62.300 -0.010 0.000 1.016 32 V CB -0.999 30.706 31.823 -0.197 0.000 0.650 32 V HN 0.837 nan 8.190 nan 0.000 0.449 33 W N 1.439 122.684 121.300 -0.092 0.000 2.318 33 W HA -0.231 4.400 4.660 -0.047 0.000 0.313 33 W C 2.113 178.574 176.519 -0.096 0.000 1.221 33 W CA 2.246 59.546 57.345 -0.075 0.000 1.266 33 W CB -0.341 29.075 29.460 -0.073 0.000 1.150 33 W HN 0.352 nan 8.180 nan 0.000 0.496 34 D N 0.292 120.756 120.400 0.106 0.000 2.221 34 D HA -0.128 4.484 4.640 -0.047 0.000 0.204 34 D C 1.968 178.199 176.300 -0.115 0.000 0.982 34 D CA 1.747 55.750 54.000 0.005 0.000 0.857 34 D CB -0.483 40.343 40.800 0.042 0.000 0.934 34 D HN 0.179 nan 8.370 nan 0.000 0.475 35 A N -0.266 122.436 122.820 -0.198 0.000 2.308 35 A HA 0.197 4.489 4.320 -0.047 0.000 0.217 35 A C 0.950 178.307 177.584 -0.378 0.000 1.216 35 A CA -0.254 51.589 52.037 -0.324 0.000 0.864 35 A CB 0.017 18.637 19.000 -0.632 0.000 0.902 35 A HN 0.099 nan 8.150 nan 0.000 0.499 36 L N 1.871 122.878 121.223 -0.359 0.000 2.439 36 L HA 0.232 4.544 4.340 -0.047 0.000 0.269 36 L C -1.798 174.919 176.870 -0.254 0.000 1.179 36 L CA -1.536 53.118 54.840 -0.311 0.000 0.828 36 L CB 0.288 42.127 42.059 -0.367 0.000 1.106 36 L HN 0.202 nan 8.230 nan 0.000 0.467 37 P HA 0.184 nan 4.420 nan 0.000 0.277 37 P C -1.398 175.838 177.300 -0.107 0.000 1.240 37 P CA -0.580 62.449 63.100 -0.118 0.000 0.798 37 P CB 1.210 32.864 31.700 -0.077 0.000 0.979 38 Q N 0.450 120.228 119.800 -0.036 0.000 2.321 38 Q HA 0.518 4.830 4.340 -0.047 0.000 0.270 38 Q C -0.927 175.154 176.000 0.134 0.000 1.032 38 Q CA -0.330 55.468 55.803 -0.007 0.000 0.784 38 Q CB 2.356 31.028 28.738 -0.110 0.000 1.264 38 Q HN 0.454 nan 8.270 nan 0.000 0.448 39 S N 1.294 117.047 115.700 0.090 0.000 2.614 39 S HA 0.758 5.200 4.470 -0.047 0.000 0.275 39 S C -1.363 173.276 174.600 0.065 0.000 1.161 39 S CA -0.244 58.003 58.200 0.079 0.000 0.969 39 S CB 1.300 64.514 63.200 0.023 0.000 1.059 39 S HN 0.526 nan 8.310 nan 0.000 0.482 40 S N 2.097 117.835 115.700 0.063 0.000 2.611 40 S HA 0.445 4.887 4.470 -0.047 0.000 0.268 40 S C -1.501 173.074 174.600 -0.041 0.000 1.156 40 S CA -0.589 57.629 58.200 0.031 0.000 0.817 40 S CB 1.491 64.740 63.200 0.082 0.000 1.122 40 S HN 0.919 nan 8.310 nan 0.000 0.466 41 Q N 1.641 121.376 119.800 -0.107 0.000 2.368 41 Q HA 0.138 4.449 4.340 -0.047 0.000 0.331 41 Q C -0.461 175.257 176.000 -0.470 0.000 1.086 41 Q CA 0.645 56.272 55.803 -0.293 0.000 1.031 41 Q CB 0.174 28.698 28.738 -0.357 0.000 1.125 41 Q HN 0.506 nan 8.270 nan 0.000 0.389 42 V N 5.714 125.344 119.914 -0.472 0.000 2.785 42 V HA 0.588 4.679 4.120 -0.047 0.000 0.300 42 V C -0.821 174.782 176.094 -0.818 0.000 1.062 42 V CA -0.263 61.762 62.300 -0.459 0.000 1.029 42 V CB 0.439 32.121 31.823 -0.234 0.000 1.024 42 V HN 0.763 nan 8.190 nan 0.000 0.477 43 F N 3.965 123.694 119.950 -0.368 0.000 2.565 43 F HA 0.463 4.961 4.527 -0.048 0.000 0.313 43 F C 0.040 175.667 175.800 -0.288 0.000 1.091 43 F CA -0.693 57.075 58.000 -0.387 0.000 0.915 43 F CB 1.362 39.922 39.000 -0.734 0.000 1.208 43 F HN 0.497 nan 8.300 nan 0.000 0.453 44 H N 1.013 120.142 119.070 0.098 0.000 2.548 44 H HA 0.368 4.900 4.556 -0.041 0.000 0.331 44 H C 0.162 175.641 175.328 0.251 0.000 1.093 44 H CA -0.165 55.984 56.048 0.168 0.000 1.367 44 H CB 1.513 31.398 29.762 0.204 0.000 1.455 44 H HN 0.836 nan 8.280 nan 0.000 0.519 45 G N 3.099 112.018 108.800 0.198 0.000 2.414 45 G HA2 -0.009 3.923 3.960 -0.047 0.000 0.236 45 G HA3 -0.009 3.923 3.960 -0.047 0.000 0.236 45 G C 0.565 175.608 174.900 0.238 0.000 1.293 45 G CA -0.312 44.894 45.100 0.177 0.000 0.869 45 G HN 0.723 nan 8.290 nan 0.000 0.556 46 K N 0.889 121.331 120.400 0.069 0.000 2.348 46 K HA 0.099 4.391 4.320 -0.047 0.000 0.194 46 K C 1.180 177.839 176.600 0.098 0.000 1.052 46 K CA 0.532 56.879 56.287 0.099 0.000 1.004 46 K CB 0.459 33.010 32.500 0.084 0.000 0.873 46 K HN 0.802 nan 8.250 nan 0.000 0.523 47 Y N -3.059 117.258 120.300 0.029 0.000 2.585 47 Y HA 0.455 4.978 4.550 -0.046 0.000 0.272 47 Y C 1.595 177.519 175.900 0.039 0.000 1.119 47 Y CA -0.187 57.912 58.100 -0.001 0.000 1.255 47 Y CB -0.148 38.275 38.460 -0.062 0.000 1.284 47 Y HN -0.153 nan 8.280 nan 0.000 0.499 48 A N 0.933 123.611 122.820 -0.237 0.000 2.251 48 A HA 0.388 4.680 4.320 -0.047 0.000 0.209 48 A C 1.464 179.119 177.584 0.119 0.000 1.187 48 A CA 0.773 52.834 52.037 0.040 0.000 0.823 48 A CB -0.593 18.430 19.000 0.039 0.000 0.846 48 A HN 0.570 nan 8.150 nan 0.000 0.486 49 R N -1.539 118.983 120.500 0.037 0.000 4.007 49 R HA -0.171 4.141 4.340 -0.047 0.000 0.179 49 R C -0.906 175.363 176.300 -0.051 0.000 0.380 49 R CA 1.409 57.516 56.100 0.011 0.000 0.809 49 R CB -1.482 28.818 30.300 0.001 0.000 0.955 49 R HN 0.496 nan 8.270 nan 0.000 0.576 50 N N 2.420 121.011 118.700 -0.181 0.000 3.124 50 N HA 0.084 4.796 4.740 -0.047 0.000 0.284 50 N C -0.962 174.158 175.510 -0.650 0.000 1.209 50 N CA 0.436 53.076 53.050 -0.684 0.000 1.149 50 N CB 0.718 38.707 38.487 -0.829 0.000 1.434 50 N HN 0.240 nan 8.380 nan 0.000 0.529 51 E N 1.782 121.729 120.200 -0.422 0.000 2.275 51 E HA 0.377 4.699 4.350 -0.047 0.000 0.270 51 E C -0.970 175.413 176.600 -0.362 0.000 0.882 51 E CA -0.645 55.455 56.400 -0.501 0.000 0.758 51 E CB 1.922 31.270 29.700 -0.586 0.000 1.195 51 E HN 0.346 nan 8.360 nan 0.000 0.419 52 I N 0.922 121.396 120.570 -0.160 0.000 2.846 52 I HA 0.761 4.902 4.170 -0.047 0.000 0.307 52 I C -1.300 174.909 176.117 0.153 0.000 1.053 52 I CA -0.906 60.364 61.300 -0.051 0.000 1.050 52 I CB 1.747 39.709 38.000 -0.063 0.000 1.239 52 I HN 0.569 nan 8.210 nan 0.000 0.439 53 Y N 1.373 121.731 120.300 0.095 0.000 2.656 53 Y HA 0.683 5.205 4.550 -0.047 0.000 0.334 53 Y C -1.695 174.387 175.900 0.303 0.000 1.179 53 Y CA -1.263 56.964 58.100 0.212 0.000 1.050 53 Y CB 0.623 39.191 38.460 0.180 0.000 1.308 53 Y HN 0.861 nan 8.280 nan 0.000 0.456 54 N N 0.949 119.921 118.700 0.454 0.000 2.545 54 N HA 0.693 5.405 4.740 -0.047 0.000 0.289 54 N C -1.995 173.788 175.510 0.455 0.000 1.279 54 N CA -0.926 52.347 53.050 0.371 0.000 0.824 54 N CB 2.021 40.674 38.487 0.276 0.000 1.395 54 N HN 0.890 nan 8.380 nan 0.000 0.526 55 L N 0.264 121.699 121.223 0.354 0.000 2.376 55 L HA 0.638 4.949 4.340 -0.047 0.000 0.275 55 L C -0.617 176.347 176.870 0.158 0.000 0.987 55 L CA -1.155 53.827 54.840 0.235 0.000 0.828 55 L CB 1.714 43.852 42.059 0.131 0.000 1.249 55 L HN 0.607 nan 8.230 nan 0.000 0.409 56 V N 1.243 121.237 119.914 0.133 0.000 2.914 56 V HA 0.715 4.807 4.120 -0.047 0.000 0.314 56 V C -2.718 173.429 176.094 0.089 0.000 1.084 56 V CA -2.794 59.583 62.300 0.129 0.000 0.963 56 V CB 1.917 33.856 31.823 0.193 0.000 1.025 56 V HN 0.424 nan 8.190 nan 0.000 0.432 57 P HA 0.242 nan 4.420 nan 0.000 0.266 57 P C 0.058 177.380 177.300 0.036 0.000 1.195 57 P CA 0.550 63.679 63.100 0.049 0.000 0.768 57 P CB 0.303 32.039 31.700 0.059 0.000 0.838 58 A N 2.914 125.691 122.820 -0.072 0.000 2.561 58 A HA 0.172 4.464 4.320 -0.047 0.000 0.234 58 A C 0.450 177.975 177.584 -0.098 0.000 1.055 58 A CA 0.459 52.360 52.037 -0.227 0.000 0.756 58 A CB -0.894 18.005 19.000 -0.169 0.000 0.986 58 A HN 0.662 nan 8.150 nan 0.000 0.505 59 F N 0.050 120.005 119.950 0.009 0.000 2.819 59 F HA 0.591 5.089 4.527 -0.048 0.000 0.325 59 F C 0.883 176.687 175.800 0.006 0.000 1.041 59 F CA -0.269 57.733 58.000 0.004 0.000 1.184 59 F CB -0.589 38.408 39.000 -0.004 0.000 1.019 59 F HN 0.552 nan 8.300 nan 0.000 0.590 60 A N 1.932 124.773 122.820 0.035 0.000 2.322 60 A HA 0.574 4.866 4.320 -0.047 0.000 0.269 60 A C -1.362 176.234 177.584 0.019 0.000 1.094 60 A CA -1.124 50.963 52.037 0.084 0.000 0.807 60 A CB -0.110 18.896 19.000 0.010 0.000 1.047 60 A HN 0.097 nan 8.150 nan 0.000 0.487 61 P HA -0.051 nan 4.420 nan 0.000 0.218 61 P C -0.213 177.081 177.300 -0.010 0.000 1.149 61 P CA 1.494 64.597 63.100 0.006 0.000 0.817 61 P CB -0.003 31.700 31.700 0.005 0.000 0.785 62 K N -1.758 118.629 120.400 -0.021 0.000 2.527 62 K HA 0.392 4.684 4.320 -0.047 0.000 0.260 62 K C -0.663 175.907 176.600 -0.051 0.000 0.937 62 K CA -0.988 55.281 56.287 -0.031 0.000 0.826 62 K CB 1.754 34.241 32.500 -0.021 0.000 1.359 62 K HN -0.341 nan 8.250 nan 0.000 0.434 63 E N 2.337 122.504 120.200 -0.054 0.000 2.398 63 E HA 0.042 4.364 4.350 -0.047 0.000 0.263 63 E C -1.568 174.975 176.600 -0.094 0.000 1.046 63 E CA -1.919 54.442 56.400 -0.066 0.000 0.908 63 E CB 0.568 30.249 29.700 -0.032 0.000 0.963 63 E HN 0.490 nan 8.360 nan 0.000 0.431 64 P HA -0.065 nan 4.420 nan 0.000 0.223 64 P C 0.616 177.844 177.300 -0.120 0.000 1.151 64 P CA 1.149 64.141 63.100 -0.181 0.000 0.787 64 P CB 0.341 31.833 31.700 -0.346 0.000 0.788 65 G N 0.278 109.018 108.800 -0.100 0.000 2.796 65 G HA2 -0.034 3.898 3.960 -0.047 0.000 0.226 65 G HA3 -0.034 3.898 3.960 -0.047 0.000 0.226 65 G C -0.121 174.733 174.900 -0.078 0.000 1.381 65 G CA -0.440 44.621 45.100 -0.065 0.000 0.867 65 G HN 0.445 nan 8.290 nan 0.000 0.552 66 A N 0.102 122.891 122.820 -0.053 0.000 2.520 66 A HA 0.555 4.846 4.320 -0.047 0.000 0.245 66 A C 0.622 178.168 177.584 -0.063 0.000 1.072 66 A CA 1.642 53.647 52.037 -0.053 0.000 0.761 66 A CB 0.271 19.250 19.000 -0.035 0.000 1.004 66 A HN 1.336 nan 8.150 nan 0.000 0.499 67 E N 2.367 122.525 120.200 -0.071 0.000 2.343 67 E HA 0.254 4.576 4.350 -0.047 0.000 0.286 67 E C -0.547 176.022 176.600 -0.051 0.000 0.915 67 E CA -0.593 55.769 56.400 -0.063 0.000 0.784 67 E CB 0.714 30.368 29.700 -0.078 0.000 1.251 67 E HN 0.762 nan 8.360 nan 0.000 0.407 68 N N 2.441 121.117 118.700 -0.041 0.000 2.714 68 N HA -0.178 4.534 4.740 -0.047 0.000 0.252 68 N C -0.920 174.564 175.510 -0.043 0.000 1.014 68 N CA 1.508 54.537 53.050 -0.034 0.000 0.735 68 N CB -0.848 37.630 38.487 -0.014 0.000 0.924 68 N HN 0.582 nan 8.380 nan 0.000 0.540 69 T N -2.986 111.535 114.554 -0.055 0.000 2.904 69 T HA 0.523 4.845 4.350 -0.047 0.000 0.290 69 T C 0.466 175.125 174.700 -0.068 0.000 1.018 69 T CA -0.078 61.983 62.100 -0.065 0.000 1.075 69 T CB 1.995 70.828 68.868 -0.058 0.000 0.986 69 T HN 0.235 nan 8.240 nan 0.000 0.523 70 T N 0.116 114.628 114.554 -0.070 0.000 2.903 70 T HA 0.491 4.813 4.350 -0.047 0.000 0.299 70 T C 0.584 175.266 174.700 -0.029 0.000 1.093 70 T CA -0.272 61.784 62.100 -0.073 0.000 1.002 70 T CB 1.447 70.258 68.868 -0.095 0.000 1.127 70 T HN 1.013 nan 8.240 nan 0.000 0.488 71 V N 0.875 120.766 119.914 -0.039 0.000 3.528 71 V HA 0.405 4.497 4.120 -0.047 0.000 0.294 71 V C 0.693 176.836 176.094 0.081 0.000 1.404 71 V CA 0.511 62.860 62.300 0.082 0.000 1.065 71 V CB -0.162 31.704 31.823 0.072 0.000 0.904 71 V HN 0.950 nan 8.190 nan 0.000 0.435 72 T N 0.201 114.735 114.554 -0.033 0.000 3.427 72 T HA 0.503 4.825 4.350 -0.047 0.000 0.306 72 T C -2.524 172.088 174.700 -0.147 0.000 1.733 72 T CA -1.555 60.514 62.100 -0.053 0.000 1.599 72 T CB 0.674 69.518 68.868 -0.040 0.000 0.964 72 T HN 0.380 nan 8.240 nan 0.000 0.701 73 P HA 0.432 nan 4.420 nan 0.000 0.275 73 P C 0.148 177.260 177.300 -0.312 0.000 1.228 73 P CA -0.618 62.201 63.100 -0.469 0.000 0.786 73 P CB 1.104 32.046 31.700 -1.263 0.000 0.927 74 I N -0.725 119.746 120.570 -0.165 0.000 2.863 74 I HA 0.643 4.785 4.170 -0.047 0.000 0.311 74 I C -2.749 173.387 176.117 0.032 0.000 1.026 74 I CA -3.724 57.544 61.300 -0.053 0.000 1.077 74 I CB 1.655 39.634 38.000 -0.034 0.000 1.262 74 I HN -0.001 nan 8.210 nan 0.000 0.461 75 P HA 0.129 nan 4.420 nan 0.000 0.262 75 P C 0.637 177.997 177.300 0.100 0.000 1.182 75 P CA 1.225 64.379 63.100 0.091 0.000 0.761 75 P CB 0.554 32.294 31.700 0.067 0.000 0.795 76 G N 2.187 111.070 108.800 0.139 0.000 2.234 76 G HA2 -0.197 3.735 3.960 -0.047 0.000 0.235 76 G HA3 -0.197 3.735 3.960 -0.047 0.000 0.235 76 G C -0.002 174.966 174.900 0.115 0.000 0.997 76 G CA -0.328 44.841 45.100 0.116 0.000 0.623 76 G HN 0.493 nan 8.290 nan 0.000 0.514 77 D N 0.599 121.084 120.400 0.142 0.000 2.455 77 D HA 0.439 5.051 4.640 -0.047 0.000 0.241 77 D C 0.455 176.872 176.300 0.196 0.000 1.138 77 D CA 0.421 54.497 54.000 0.127 0.000 0.877 77 D CB 1.634 42.495 40.800 0.101 0.000 1.187 77 D HN 0.269 nan 8.370 nan 0.000 0.451 78 V N 2.908 122.843 119.914 0.034 0.000 2.409 78 V HA 0.333 4.424 4.120 -0.047 0.000 0.291 78 V C 0.094 176.122 176.094 -0.110 0.000 1.020 78 V CA -0.746 61.535 62.300 -0.032 0.000 0.848 78 V CB 1.633 33.300 31.823 -0.258 0.000 0.990 78 V HN 0.655 nan 8.190 nan 0.000 0.430 79 C N 4.260 123.694 119.300 0.224 0.000 2.529 79 C HA 0.687 5.119 4.460 -0.047 0.000 0.329 79 C C -0.644 174.609 174.990 0.439 0.000 1.194 79 C CA -0.871 58.309 59.018 0.270 0.000 1.779 79 C CB 1.493 29.356 27.740 0.205 0.000 2.322 79 C HN 0.831 nan 8.230 nan 0.000 0.500 80 Y N 1.655 122.009 120.300 0.089 0.000 2.376 80 Y HA 0.752 5.274 4.550 -0.047 0.000 0.340 80 Y C -1.312 174.380 175.900 -0.347 0.000 0.965 80 Y CA -1.087 57.004 58.100 -0.015 0.000 1.078 80 Y CB 0.646 39.033 38.460 -0.122 0.000 1.193 80 Y HN 0.613 nan 8.280 nan 0.000 0.452 81 F N 2.664 122.539 119.950 -0.125 0.000 2.540 81 F HA 0.461 4.960 4.527 -0.047 0.000 0.317 81 F C -0.075 175.404 175.800 -0.535 0.000 1.104 81 F CA -0.993 56.817 58.000 -0.317 0.000 0.913 81 F CB 2.199 40.832 39.000 -0.611 0.000 1.170 81 F HN 0.284 nan 8.300 nan 0.000 0.450 82 T N 3.996 118.412 114.554 -0.230 0.000 2.728 82 T HA 0.536 4.858 4.350 -0.047 0.000 0.296 82 T C -0.792 173.697 174.700 -0.351 0.000 0.940 82 T CA -0.105 61.869 62.100 -0.209 0.000 1.013 82 T CB -0.115 68.734 68.868 -0.032 0.000 0.912 82 T HN 0.182 nan 8.240 nan 0.000 0.484 83 F N 1.419 121.379 119.950 0.017 0.000 2.598 83 F HA 0.620 5.118 4.527 -0.047 0.000 0.327 83 F C 1.085 176.873 175.800 -0.020 0.000 1.057 83 F CA -1.121 56.882 58.000 0.005 0.000 0.957 83 F CB 1.486 40.468 39.000 -0.030 0.000 1.278 83 F HN 0.474 nan 8.300 nan 0.000 0.484 84 T N -2.896 111.793 114.554 0.226 0.000 2.936 84 T HA 0.260 4.582 4.350 -0.047 0.000 0.282 84 T C 1.071 175.801 174.700 0.049 0.000 1.003 84 T CA -0.145 62.015 62.100 0.099 0.000 1.005 84 T CB 1.504 70.415 68.868 0.073 0.000 1.097 84 T HN 0.537 nan 8.240 nan 0.000 0.532 85 S N 0.588 116.294 115.700 0.011 0.000 2.374 85 S HA -0.210 4.232 4.470 -0.047 0.000 0.227 85 S C 1.831 176.411 174.600 -0.033 0.000 1.037 85 S CA 2.129 60.314 58.200 -0.024 0.000 1.024 85 S CB -1.107 62.083 63.200 -0.016 0.000 0.861 85 S HN 0.793 nan 8.310 nan 0.000 0.456 86 N N 0.757 119.454 118.700 -0.006 0.000 2.205 86 N HA -0.099 4.613 4.740 -0.047 0.000 0.186 86 N C 1.284 176.784 175.510 -0.017 0.000 1.015 86 N CA 1.445 54.494 53.050 -0.002 0.000 0.862 86 N CB -0.131 38.366 38.487 0.016 0.000 0.986 86 N HN 0.428 nan 8.380 nan 0.000 0.429 87 D N 0.140 120.524 120.400 -0.027 0.000 2.178 87 D HA -0.064 4.548 4.640 -0.047 0.000 0.202 87 D C 1.697 177.837 176.300 -0.267 0.000 0.974 87 D CA 0.962 54.912 54.000 -0.084 0.000 0.841 87 D CB 0.153 40.928 40.800 -0.041 0.000 0.953 87 D HN 0.328 nan 8.370 nan 0.000 0.478 88 L N -0.539 120.478 121.223 -0.344 0.000 2.547 88 L HA 0.140 4.451 4.340 -0.047 0.000 0.218 88 L C 1.288 177.998 176.870 -0.265 0.000 1.048 88 L CA 0.027 54.503 54.840 -0.606 0.000 0.859 88 L CB 0.431 42.188 42.059 -0.504 0.000 1.128 88 L HN -0.304 nan 8.230 nan 0.000 0.483 89 K N 2.150 122.487 120.400 -0.104 0.000 2.155 89 K HA 0.113 4.405 4.320 -0.047 0.000 0.240 89 K C -0.546 176.077 176.600 0.039 0.000 1.193 89 K CA 0.022 56.314 56.287 0.008 0.000 1.104 89 K CB -0.206 32.287 32.500 -0.012 0.000 1.558 89 K HN 0.182 nan 8.250 nan 0.000 0.313 90 T N -0.977 113.632 114.554 0.091 0.000 2.903 90 T HA 0.335 4.657 4.350 -0.047 0.000 0.299 90 T C -2.235 172.510 174.700 0.075 0.000 1.093 90 T CA -1.937 60.218 62.100 0.091 0.000 1.002 90 T CB 1.727 70.679 68.868 0.140 0.000 1.127 90 T HN -0.035 nan 8.240 nan 0.000 0.488 91 P HA -0.173 nan 4.420 nan 0.000 0.216 91 P C 1.935 179.220 177.300 -0.024 0.000 1.153 91 P CA 1.869 64.972 63.100 0.005 0.000 0.858 91 P CB -0.097 31.601 31.700 -0.004 0.000 0.789 92 S N -1.942 113.733 115.700 -0.043 0.000 2.399 92 S HA -0.237 4.205 4.470 -0.047 0.000 0.231 92 S C 1.772 176.249 174.600 -0.206 0.000 1.022 92 S CA 1.406 59.531 58.200 -0.126 0.000 0.983 92 S CB -1.509 61.587 63.200 -0.172 0.000 0.803 92 S HN 0.270 nan 8.310 nan 0.000 0.480 93 H N 1.644 120.616 119.070 -0.162 0.000 2.343 93 H HA 0.329 4.857 4.556 -0.047 0.000 0.303 93 H C 1.817 176.892 175.328 -0.422 0.000 1.068 93 H CA 0.823 56.670 56.048 -0.334 0.000 1.359 93 H CB -0.669 28.840 29.762 -0.421 0.000 1.402 93 H HN 0.591 nan 8.280 nan 0.000 0.515 94 G N -0.317 108.401 108.800 -0.138 0.000 2.246 94 G HA2 -0.311 3.621 3.960 -0.047 0.000 0.273 94 G HA3 -0.311 3.621 3.960 -0.047 0.000 0.273 94 G C -0.713 174.126 174.900 -0.102 0.000 1.055 94 G CA -0.051 44.991 45.100 -0.096 0.000 0.851 94 G HN 0.288 nan 8.290 nan 0.000 0.500 95 Y N 0.594 120.914 120.300 0.033 0.000 2.497 95 Y HA 0.321 4.843 4.550 -0.047 0.000 0.334 95 Y C 1.460 177.391 175.900 0.051 0.000 1.199 95 Y CA 0.123 58.234 58.100 0.019 0.000 1.425 95 Y CB 0.489 38.914 38.460 -0.057 0.000 1.291 95 Y HN 0.442 nan 8.280 nan 0.000 0.562 106 T N 1.292 115.843 114.554 -0.004 0.000 2.767 106 T HA 0.654 4.976 4.350 -0.047 0.000 0.288 106 T C -0.432 174.256 174.700 -0.022 0.000 0.963 106 T CA -0.314 61.781 62.100 -0.009 0.000 1.019 106 T CB 0.162 69.012 68.868 -0.030 0.000 0.923 106 T HN 0.329 nan 8.240 nan 0.000 0.468 107 I N 2.740 123.311 120.570 0.003 0.000 2.530 107 I HA 0.463 4.605 4.170 -0.047 0.000 0.297 107 I C -0.446 175.655 176.117 -0.027 0.000 1.011 107 I CA -1.116 60.185 61.300 0.002 0.000 1.107 107 I CB 2.081 40.100 38.000 0.032 0.000 1.285 107 I HN 0.265 nan 8.210 nan 0.000 0.436 108 V N 4.187 124.039 119.914 -0.102 0.000 2.483 108 V HA 0.291 4.383 4.120 -0.047 0.000 0.295 108 V C -0.428 175.642 176.094 -0.040 0.000 1.035 108 V CA -0.494 61.656 62.300 -0.250 0.000 0.896 108 V CB 1.768 33.248 31.823 -0.572 0.000 0.986 108 V HN 0.634 nan 8.190 nan 0.000 0.447 109 D N 4.830 125.247 120.400 0.028 0.000 2.303 109 D HA 0.416 5.028 4.640 -0.047 0.000 0.236 109 D C -0.886 175.563 176.300 0.248 0.000 1.068 109 D CA -0.248 53.898 54.000 0.242 0.000 0.830 109 D CB 1.373 42.380 40.800 0.345 0.000 1.109 109 D HN 0.379 nan 8.370 nan 0.000 0.496 110 L N 2.830 124.204 121.223 0.252 0.000 2.280 110 L HA 0.700 5.012 4.340 -0.047 0.000 0.287 110 L C 0.059 177.193 176.870 0.439 0.000 1.023 110 L CA -0.803 54.151 54.840 0.190 0.000 0.819 110 L CB 1.616 43.495 42.059 -0.300 0.000 1.212 110 L HN 0.402 nan 8.230 nan 0.000 0.420 111 A N 3.676 126.790 122.820 0.491 0.000 2.401 111 A HA 0.867 5.159 4.320 -0.047 0.000 0.310 111 A C -0.981 176.799 177.584 0.327 0.000 1.075 111 A CA -0.531 51.762 52.037 0.427 0.000 0.746 111 A CB 2.028 21.296 19.000 0.446 0.000 1.277 111 A HN 0.365 nan 8.150 nan 0.000 0.425 112 V N 1.790 121.784 119.914 0.134 0.000 2.487 112 V HA 0.465 4.557 4.120 -0.047 0.000 0.298 112 V C -1.255 174.738 176.094 -0.167 0.000 1.028 112 V CA -0.243 62.117 62.300 0.099 0.000 0.860 112 V CB 1.198 33.099 31.823 0.130 0.000 0.991 112 V HN 0.713 nan 8.190 nan 0.000 0.427 113 F N 5.082 125.124 119.950 0.153 0.000 2.404 113 F HA 0.390 4.889 4.527 -0.046 0.000 0.354 113 F C 0.634 176.488 175.800 0.090 0.000 1.122 113 F CA -0.484 57.558 58.000 0.070 0.000 1.080 113 F CB 1.091 40.108 39.000 0.029 0.000 1.131 113 F HN 0.694 nan 8.300 nan 0.000 0.471 114 Y N 0.493 120.861 120.300 0.113 0.000 2.481 114 Y HA 0.722 5.243 4.550 -0.048 0.000 0.247 114 Y C 0.548 176.498 175.900 0.083 0.000 1.151 114 Y CA -0.427 57.719 58.100 0.077 0.000 1.238 114 Y CB -0.025 38.454 38.460 0.032 0.000 1.179 114 Y HN 0.442 nan 8.280 nan 0.000 0.524 115 G N 1.059 109.729 108.800 -0.217 0.000 2.788 115 G HA2 0.604 4.536 3.960 -0.047 0.000 0.293 115 G HA3 0.604 4.536 3.960 -0.047 0.000 0.293 115 G C -1.375 173.484 174.900 -0.069 0.000 1.392 115 G CA -1.363 43.655 45.100 -0.137 0.000 0.810 115 G HN 0.339 nan 8.290 nan 0.000 0.508 116 R N -1.919 118.552 120.500 -0.048 0.000 2.944 116 R HA 0.632 4.944 4.340 -0.047 0.000 0.233 116 R C -0.347 175.937 176.300 -0.028 0.000 1.346 116 R CA -0.497 55.588 56.100 -0.025 0.000 1.082 116 R CB 0.374 30.669 30.300 -0.008 0.000 1.434 116 R HN 0.306 nan 8.270 nan 0.000 0.510 117 N N 0.103 118.794 118.700 -0.015 0.000 2.738 117 N HA -0.147 4.565 4.740 -0.047 0.000 0.249 117 N C -1.566 173.947 175.510 0.005 0.000 1.047 117 N CA 0.849 53.897 53.050 -0.003 0.000 0.707 117 N CB -1.473 37.013 38.487 -0.002 0.000 0.937 117 N HN 0.636 nan 8.380 nan 0.000 0.545 118 N N 0.504 119.207 118.700 0.004 0.000 2.417 118 N HA 0.570 5.282 4.740 -0.047 0.000 0.300 118 N C -0.039 175.507 175.510 0.061 0.000 1.102 118 N CA -0.343 52.728 53.050 0.035 0.000 0.886 118 N CB 1.631 40.132 38.487 0.023 0.000 1.203 118 N HN 0.145 nan 8.380 nan 0.000 0.496 119 L N 1.567 122.864 121.223 0.123 0.000 2.381 119 L HA 0.420 4.731 4.340 -0.047 0.000 0.274 119 L C -0.021 177.010 176.870 0.269 0.000 0.988 119 L CA -0.621 54.340 54.840 0.203 0.000 0.824 119 L CB 2.032 44.196 42.059 0.175 0.000 1.263 119 L HN 0.290 nan 8.230 nan 0.000 0.410 120 L N 5.359 126.792 121.223 0.350 0.000 2.384 120 L HA 0.297 4.608 4.340 -0.047 0.000 0.258 120 L C -0.832 176.281 176.870 0.404 0.000 1.266 120 L CA 0.063 55.169 54.840 0.443 0.000 1.162 120 L CB 0.174 42.507 42.059 0.458 0.000 1.375 120 L HN 0.364 nan 8.230 nan 0.000 0.420 121 L N 3.055 124.387 121.223 0.183 0.000 2.505 121 L HA 0.550 4.862 4.340 -0.047 0.000 0.266 121 L C -0.955 175.689 176.870 -0.377 0.000 0.954 121 L CA -0.301 54.404 54.840 -0.225 0.000 0.852 121 L CB 1.863 43.564 42.059 -0.596 0.000 1.282 121 L HN 0.409 nan 8.230 nan 0.000 0.403 122 N N 2.012 120.386 118.700 -0.543 0.000 2.571 122 N HA 0.609 5.321 4.740 -0.047 0.000 0.273 122 N C 0.245 175.495 175.510 -0.433 0.000 1.340 122 N CA -0.341 52.287 53.050 -0.703 0.000 0.789 122 N CB 1.332 38.989 38.487 -1.385 0.000 1.514 122 N HN 0.513 nan 8.380 nan 0.000 0.499 123 G N -1.234 107.351 108.800 -0.357 0.000 3.026 123 G HA2 -0.020 3.912 3.960 -0.047 0.000 0.208 123 G HA3 -0.020 3.912 3.960 -0.047 0.000 0.208 123 G C -0.010 174.772 174.900 -0.198 0.000 1.169 123 G CA 0.055 45.012 45.100 -0.238 0.000 0.788 123 G HN 0.606 nan 8.290 nan 0.000 0.533 124 D N -0.301 119.961 120.400 -0.229 0.000 2.149 124 D HA 0.006 4.618 4.640 -0.047 0.000 0.206 124 D C 1.941 178.181 176.300 -0.099 0.000 0.967 124 D CA 1.272 55.185 54.000 -0.146 0.000 0.848 124 D CB 0.209 40.932 40.800 -0.129 0.000 0.998 124 D HN 0.237 nan 8.370 nan 0.000 0.474 125 T N -1.703 112.784 114.554 -0.111 0.000 3.080 125 T HA 0.440 4.762 4.350 -0.047 0.000 0.280 125 T C 0.676 175.340 174.700 -0.059 0.000 0.926 125 T CA 0.804 62.875 62.100 -0.049 0.000 0.883 125 T CB 0.292 69.170 68.868 0.017 0.000 1.194 125 T HN 0.334 nan 8.240 nan 0.000 0.541 126 G N 1.064 109.772 108.800 -0.153 0.000 2.578 126 G HA2 -0.179 3.753 3.960 -0.047 0.000 0.232 126 G HA3 -0.179 3.753 3.960 -0.047 0.000 0.232 126 G C -0.844 173.931 174.900 -0.209 0.000 1.176 126 G CA -0.358 44.603 45.100 -0.232 0.000 0.968 126 G HN 0.411 nan 8.290 nan 0.000 0.583 127 W N -0.068 121.240 121.300 0.014 0.000 2.216 127 W HA 0.483 5.114 4.660 -0.047 0.000 0.326 127 W C 0.661 177.239 176.519 0.098 0.000 1.319 127 W CA 0.592 57.967 57.345 0.051 0.000 1.213 127 W CB 1.233 30.722 29.460 0.049 0.000 1.171 127 W HN 0.646 nan 8.180 nan 0.000 0.557 128 V N 6.668 126.840 119.914 0.430 0.000 2.315 128 V HA 0.339 4.431 4.120 -0.047 0.000 0.265 128 V C -2.319 174.074 176.094 0.498 0.000 1.019 128 V CA -2.723 59.833 62.300 0.426 0.000 0.824 128 V CB 0.269 32.350 31.823 0.431 0.000 1.072 128 V HN 0.260 nan 8.190 nan 0.000 0.448 129 P HA 0.353 nan 4.420 nan 0.000 0.268 129 P C 0.125 177.506 177.300 0.135 0.000 1.205 129 P CA 0.474 63.705 63.100 0.218 0.000 0.771 129 P CB 0.936 32.688 31.700 0.087 0.000 0.858 130 G N 1.653 110.396 108.800 -0.094 0.000 2.452 130 G HA2 0.325 4.257 3.960 -0.047 0.000 0.324 130 G HA3 0.325 4.257 3.960 -0.047 0.000 0.324 130 G C -0.719 173.984 174.900 -0.327 0.000 1.214 130 G CA -0.592 44.078 45.100 -0.716 0.000 0.947 130 G HN 0.303 nan 8.290 nan 0.000 0.478 131 N N 0.490 119.029 118.700 -0.267 0.000 2.452 131 N HA 0.189 4.901 4.740 -0.047 0.000 0.266 131 N C 0.085 175.616 175.510 0.035 0.000 1.175 131 N CA -0.169 52.833 53.050 -0.079 0.000 0.945 131 N CB 1.726 40.174 38.487 -0.065 0.000 1.063 131 N HN 0.165 nan 8.380 nan 0.000 0.472 132 V N 4.505 124.433 119.914 0.023 0.000 2.389 132 V HA 0.131 4.222 4.120 -0.047 0.000 0.264 132 V C 0.679 176.842 176.094 0.115 0.000 1.049 132 V CA -0.161 62.164 62.300 0.042 0.000 0.932 132 V CB -0.591 31.224 31.823 -0.013 0.000 1.011 132 V HN 0.663 nan 8.190 nan 0.000 0.475 133 F N 2.622 122.589 119.950 0.028 0.000 2.767 133 F HA 0.871 5.370 4.527 -0.046 0.000 0.323 133 F C 0.416 176.253 175.800 0.061 0.000 1.091 133 F CA -0.087 57.930 58.000 0.029 0.000 1.192 133 F CB 0.225 39.239 39.000 0.024 0.000 1.056 133 F HN 0.425 nan 8.300 nan 0.000 0.571 134 A N 0.112 122.655 122.820 -0.461 0.000 2.606 134 A HA 0.763 5.054 4.320 -0.047 0.000 0.293 134 A C -1.006 176.495 177.584 -0.139 0.000 1.082 134 A CA -0.595 51.280 52.037 -0.271 0.000 0.685 134 A CB 1.117 19.909 19.000 -0.347 0.000 1.284 134 A HN 0.104 nan 8.150 nan 0.000 0.408 135 T N 1.769 116.303 114.554 -0.034 0.000 2.881 135 T HA 0.455 4.777 4.350 -0.047 0.000 0.291 135 T C -0.275 174.461 174.700 0.061 0.000 0.990 135 T CA -0.099 62.010 62.100 0.016 0.000 0.976 135 T CB 0.525 69.407 68.868 0.023 0.000 0.970 135 T HN 0.480 nan 8.240 nan 0.000 0.438 136 I N 3.671 124.283 120.570 0.070 0.000 2.598 136 I HA 0.055 4.197 4.170 -0.047 0.000 0.284 136 I C 1.494 177.662 176.117 0.086 0.000 1.140 136 I CA 0.088 61.439 61.300 0.085 0.000 1.420 136 I CB 0.866 38.914 38.000 0.081 0.000 1.387 136 I HN 0.542 nan 8.210 nan 0.000 0.553 137 V N 1.538 121.511 119.914 0.099 0.000 3.612 137 V HA 0.332 4.424 4.120 -0.047 0.000 0.268 137 V C 0.396 176.519 176.094 0.049 0.000 1.365 137 V CA 0.129 62.481 62.300 0.087 0.000 1.044 137 V CB 0.076 31.980 31.823 0.134 0.000 0.820 137 V HN 0.813 nan 8.190 nan 0.000 0.444 138 E N 0.121 120.343 120.200 0.037 0.000 2.292 138 E HA 0.526 4.848 4.350 -0.047 0.000 0.272 138 E C 0.534 177.143 176.600 0.015 0.000 0.881 138 E CA -0.064 56.343 56.400 0.012 0.000 0.754 138 E CB 1.721 31.409 29.700 -0.020 0.000 1.201 138 E HN 0.640 nan 8.360 nan 0.000 0.425 139 G N 3.202 112.009 108.800 0.012 0.000 2.143 139 G HA2 -0.287 3.645 3.960 -0.047 0.000 0.249 139 G HA3 -0.287 3.645 3.960 -0.047 0.000 0.249 139 G C 0.579 175.491 174.900 0.019 0.000 0.981 139 G CA 0.427 45.533 45.100 0.009 0.000 0.665 139 G HN 0.521 nan 8.290 nan 0.000 0.528 140 L N 0.808 122.052 121.223 0.035 0.000 2.042 140 L HA 0.065 4.377 4.340 -0.047 0.000 0.210 140 L C 2.264 179.167 176.870 0.055 0.000 1.076 140 L CA 2.983 57.856 54.840 0.054 0.000 0.749 140 L CB -0.385 41.715 42.059 0.069 0.000 0.893 140 L HN 0.247 nan 8.230 nan 0.000 0.432 141 D N -0.600 119.827 120.400 0.045 0.000 2.117 141 D HA -0.102 4.510 4.640 -0.047 0.000 0.197 141 D C 1.094 177.412 176.300 0.029 0.000 0.987 141 D CA 0.664 54.691 54.000 0.045 0.000 0.829 141 D CB -0.187 40.636 40.800 0.037 0.000 0.961 141 D HN 0.357 nan 8.370 nan 0.000 0.460 145 A N 0.641 123.437 122.820 -0.040 0.000 1.902 145 A HA 0.298 4.590 4.320 -0.047 0.000 0.217 145 A C 2.352 179.901 177.584 -0.058 0.000 1.181 145 A CA 2.494 54.517 52.037 -0.023 0.000 0.623 145 A CB -0.950 18.050 19.000 0.001 0.000 0.818 145 A HN 1.623 nan 8.150 nan 0.000 0.443 146 A N -1.047 121.722 122.820 -0.085 0.000 1.933 146 A HA -0.158 4.134 4.320 -0.047 0.000 0.218 146 A C 2.268 179.776 177.584 -0.127 0.000 1.175 146 A CA 1.680 53.664 52.037 -0.089 0.000 0.628 146 A CB -1.183 17.765 19.000 -0.086 0.000 0.814 146 A HN 0.603 nan 8.150 nan 0.000 0.444 147 C N -1.204 117.934 119.300 -0.270 0.000 2.440 147 C HA -0.074 4.358 4.460 -0.047 0.000 0.278 147 C C 2.775 177.651 174.990 -0.190 0.000 1.295 147 C CA 1.094 59.869 59.018 -0.404 0.000 1.738 147 C CB -1.206 25.831 27.740 -1.172 0.000 1.987 147 C HN 0.757 nan 8.230 nan 0.000 0.492 148 Q N 0.845 120.562 119.800 -0.138 0.000 2.096 148 Q HA -0.268 4.044 4.340 -0.047 0.000 0.204 148 Q C 1.632 177.747 176.000 0.191 0.000 0.982 148 Q CA 2.179 58.091 55.803 0.181 0.000 0.850 148 Q CB -0.231 28.610 28.738 0.172 0.000 0.901 148 Q HN 0.692 nan 8.270 nan 0.000 0.422 149 D N -0.405 120.030 120.400 0.059 0.000 2.183 149 D HA -0.093 4.519 4.640 -0.047 0.000 0.203 149 D C 1.714 178.027 176.300 0.022 0.000 0.969 149 D CA 0.812 54.824 54.000 0.021 0.000 0.842 149 D CB 0.016 40.809 40.800 -0.011 0.000 0.957 149 D HN 0.319 nan 8.370 nan 0.000 0.484 150 I N -0.254 120.347 120.570 0.052 0.000 2.252 150 I HA -0.095 4.047 4.170 -0.047 0.000 0.245 150 I C 1.253 177.452 176.117 0.136 0.000 1.102 150 I CA 0.166 61.513 61.300 0.079 0.000 1.385 150 I CB -0.250 37.809 38.000 0.097 0.000 1.064 150 I HN 0.237 nan 8.210 nan 0.000 0.414 154 G N -0.788 107.984 108.800 -0.046 0.000 2.712 154 G HA2 0.407 4.339 3.960 -0.047 0.000 0.683 154 G HA3 0.407 4.339 3.960 -0.047 0.000 0.683 154 G C 0.429 175.317 174.900 -0.020 0.000 1.320 154 G CA 0.467 45.553 45.100 -0.024 0.000 0.847 154 G HN 1.611 nan 8.290 nan 0.000 0.553 155 A N 0.037 122.840 122.820 -0.028 0.000 2.538 155 A HA 0.520 4.812 4.320 -0.047 0.000 0.269 155 A C 1.129 178.657 177.584 -0.094 0.000 1.231 155 A CA 0.236 52.230 52.037 -0.072 0.000 0.948 155 A CB 0.127 19.062 19.000 -0.107 0.000 1.110 155 A HN 0.606 nan 8.150 nan 0.000 0.529 156 R N 1.661 122.124 120.500 -0.061 0.000 2.522 156 R HA 0.101 4.412 4.340 -0.047 0.000 0.284 156 R C -0.478 175.784 176.300 -0.064 0.000 1.032 156 R CA 0.306 56.372 56.100 -0.056 0.000 1.049 156 R CB -0.144 30.134 30.300 -0.036 0.000 0.956 156 R HN 0.378 nan 8.270 nan 0.000 0.422 157 D N 0.090 120.449 120.400 -0.069 0.000 3.077 157 D HA -0.200 4.412 4.640 -0.047 0.000 0.217 157 D C 0.029 176.283 176.300 -0.078 0.000 1.162 157 D CA 1.360 55.321 54.000 -0.065 0.000 0.943 157 D CB -0.395 40.377 40.800 -0.048 0.000 1.122 157 D HN 0.560 nan 8.370 nan 0.000 0.413 158 E N 0.100 120.239 120.200 -0.101 0.000 2.231 158 E HA 0.545 4.866 4.350 -0.047 0.000 0.277 158 E C -0.872 175.647 176.600 -0.134 0.000 0.999 158 E CA -0.180 56.155 56.400 -0.107 0.000 0.827 158 E CB 1.088 30.725 29.700 -0.106 0.000 1.101 158 E HN -0.073 nan 8.360 nan 0.000 0.393 159 T N 4.096 118.583 114.554 -0.112 0.000 2.881 159 T HA 0.405 4.727 4.350 -0.047 0.000 0.290 159 T C -1.245 173.395 174.700 -0.100 0.000 1.000 159 T CA -0.623 61.414 62.100 -0.104 0.000 0.978 159 T CB 0.719 69.542 68.868 -0.074 0.000 0.997 159 T HN 0.404 nan 8.240 nan 0.000 0.443 160 L N 3.632 124.803 121.223 -0.087 0.000 2.272 160 L HA 0.661 4.972 4.340 -0.047 0.000 0.289 160 L C -0.404 176.425 176.870 -0.068 0.000 1.032 160 L CA 0.271 55.049 54.840 -0.104 0.000 0.810 160 L CB 1.027 43.052 42.059 -0.057 0.000 1.205 160 L HN 0.636 nan 8.230 nan 0.000 0.422 161 T N 5.521 119.975 114.554 -0.167 0.000 2.812 161 T HA 0.543 4.865 4.350 -0.047 0.000 0.282 161 T C -0.806 173.759 174.700 -0.226 0.000 0.990 161 T CA -0.048 61.998 62.100 -0.090 0.000 0.960 161 T CB 0.543 69.371 68.868 -0.067 0.000 0.948 161 T HN 0.209 nan 8.240 nan 0.000 0.438 162 F N 2.554 122.510 119.950 0.010 0.000 2.436 162 F HA 0.652 5.152 4.527 -0.046 0.000 0.340 162 F C 0.900 176.679 175.800 -0.034 0.000 1.113 162 F CA -0.522 57.495 58.000 0.029 0.000 1.022 162 F CB 1.680 40.731 39.000 0.085 0.000 1.128 162 F HN 0.611 nan 8.300 nan 0.000 0.466 163 S N 2.311 118.066 115.700 0.093 0.000 2.607 163 S HA 0.690 5.131 4.470 -0.047 0.000 0.273 163 S C -0.980 173.573 174.600 -0.078 0.000 1.148 163 S CA -1.408 56.771 58.200 -0.036 0.000 0.833 163 S CB 1.718 64.888 63.200 -0.051 0.000 1.130 163 S HN 0.587 nan 8.310 nan 0.000 0.470 164 R N 0.574 120.922 120.500 -0.253 0.000 2.438 164 R HA 0.605 4.917 4.340 -0.047 0.000 0.287 164 R C -0.115 176.166 176.300 -0.031 0.000 1.077 164 R CA -0.052 55.845 56.100 -0.337 0.000 1.034 164 R CB 0.751 30.608 30.300 -0.739 0.000 0.993 164 R HN 0.791 nan 8.270 nan 0.000 0.459 165 A N 3.429 126.344 122.820 0.157 0.000 2.253 165 A HA 0.337 4.629 4.320 -0.047 0.000 0.316 165 A C -0.432 177.271 177.584 0.199 0.000 1.327 165 A CA -0.389 51.740 52.037 0.153 0.000 0.917 165 A CB 0.513 19.620 19.000 0.179 0.000 1.162 165 A HN 0.810 nan 8.150 nan 0.000 0.535 166 E N 0.000 120.275 120.200 0.125 0.000 2.725 166 E HA 0.000 4.322 4.350 -0.047 0.000 0.291 166 E CA 0.000 56.483 56.400 0.137 0.000 0.976 166 E CB 0.000 29.779 29.700 0.132 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440