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 1n3r_1_J DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.302 177.300 0.004 0.000 1.155 1 P CA 0.000 63.103 63.100 0.005 0.000 0.800 1 P CB 0.000 31.704 31.700 0.008 0.000 0.726 2 S N 0.823 116.523 115.700 0.001 0.000 3.386 2 S HA 0.540 5.010 4.470 -0.000 0.000 0.181 2 S C 0.447 175.045 174.600 -0.002 0.000 0.763 2 S CA 0.234 58.433 58.200 -0.003 0.000 0.847 2 S CB 0.061 63.255 63.200 -0.011 0.000 0.980 2 S HN 0.453 nan 8.310 nan 0.000 0.676 3 L N -0.448 120.769 121.223 -0.009 0.000 3.096 3 L HA 0.601 4.941 4.340 -0.000 0.000 0.232 3 L C -0.510 176.357 176.870 -0.006 0.000 1.743 3 L CA -0.590 54.246 54.840 -0.007 0.000 1.753 3 L CB 1.172 43.211 42.059 -0.034 0.000 1.881 3 L HN 0.400 nan 8.230 nan 0.000 0.538 4 S N -1.447 114.243 115.700 -0.017 0.000 2.671 4 S HA 0.419 4.889 4.470 -0.000 0.000 0.299 4 S C 0.137 174.713 174.600 -0.040 0.000 1.116 4 S CA -0.587 57.606 58.200 -0.011 0.000 0.912 4 S CB 2.159 65.373 63.200 0.023 0.000 1.130 4 S HN 0.454 nan 8.310 nan 0.000 0.501 5 K N 0.835 121.221 120.400 -0.023 0.000 1.980 5 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 5 K C 1.676 178.244 176.600 -0.053 0.000 1.043 5 K CA 1.607 57.876 56.287 -0.032 0.000 0.938 5 K CB -0.344 32.150 32.500 -0.010 0.000 0.724 5 K HN 0.598 nan 8.250 nan 0.000 0.438 6 E N 0.711 120.894 120.200 -0.027 0.000 2.118 6 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 6 E C 1.762 178.222 176.600 -0.234 0.000 0.992 6 E CA 1.284 57.663 56.400 -0.037 0.000 0.804 6 E CB -0.205 29.554 29.700 0.098 0.000 0.741 6 E HN 0.349 nan 8.360 nan 0.000 0.458 7 A N 1.170 123.786 122.820 -0.341 0.000 1.865 7 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 7 A C 2.392 179.721 177.584 -0.426 0.000 1.191 7 A CA 2.138 53.791 52.037 -0.640 0.000 0.623 7 A CB -1.089 17.737 19.000 -0.291 0.000 0.826 7 A HN 0.313 nan 8.150 nan 0.000 0.444 8 A N -0.322 122.341 122.820 -0.261 0.000 1.851 8 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 8 A C 2.212 179.707 177.584 -0.148 0.000 1.195 8 A CA 1.631 53.549 52.037 -0.198 0.000 0.622 8 A CB -0.863 18.064 19.000 -0.121 0.000 0.831 8 A HN 0.490 nan 8.150 nan 0.000 0.444 9 L N -0.518 120.635 121.223 -0.116 0.000 2.021 9 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 9 L C 2.613 179.444 176.870 -0.066 0.000 1.074 9 L CA 1.796 56.592 54.840 -0.074 0.000 0.760 9 L CB -0.520 41.511 42.059 -0.046 0.000 0.889 9 L HN 0.315 nan 8.230 nan 0.000 0.433 10 V N -1.076 118.786 119.914 -0.087 0.000 2.307 10 V HA -0.310 3.810 4.120 -0.000 0.000 0.245 10 V C 2.363 178.479 176.094 0.037 0.000 1.045 10 V CA 2.050 64.359 62.300 0.015 0.000 1.024 10 V CB -0.722 31.143 31.823 0.070 0.000 0.651 10 V HN 0.543 nan 8.190 nan 0.000 0.449 11 H N 1.074 120.015 119.070 -0.215 0.000 2.290 11 H HA -0.206 4.350 4.556 -0.000 0.000 0.298 11 H C 2.233 177.468 175.328 -0.156 0.000 1.087 11 H CA 2.478 58.328 56.048 -0.330 0.000 1.291 11 H CB -0.102 29.103 29.762 -0.928 0.000 1.369 11 H HN 0.546 nan 8.280 nan 0.000 0.492 12 E N -0.099 119.965 120.200 -0.227 0.000 2.110 12 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 12 E C 2.348 178.854 176.600 -0.157 0.000 0.988 12 E CA 0.771 57.047 56.400 -0.206 0.000 0.804 12 E CB -0.159 29.490 29.700 -0.085 0.000 0.745 12 E HN 0.628 nan 8.360 nan 0.000 0.458 13 A N 0.807 123.567 122.820 -0.099 0.000 2.067 13 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 13 A C 2.072 179.616 177.584 -0.067 0.000 1.158 13 A CA 0.905 52.906 52.037 -0.059 0.000 0.661 13 A CB -0.320 18.668 19.000 -0.020 0.000 0.801 13 A HN 0.129 nan 8.150 nan 0.000 0.452 14 L N -1.235 119.932 121.223 -0.094 0.000 2.145 14 L HA -0.047 4.293 4.340 -0.000 0.000 0.201 14 L C 2.392 179.187 176.870 -0.126 0.000 1.075 14 L CA 0.519 55.306 54.840 -0.087 0.000 0.773 14 L CB -0.401 41.639 42.059 -0.032 0.000 0.936 14 L HN 0.180 nan 8.230 nan 0.000 0.451 15 V N 0.592 120.373 119.914 -0.222 0.000 2.568 15 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 15 V C 2.635 178.662 176.094 -0.112 0.000 1.072 15 V CA 1.641 63.825 62.300 -0.193 0.000 1.084 15 V CB -0.912 30.747 31.823 -0.272 0.000 0.676 15 V HN 0.486 nan 8.190 nan 0.000 0.469 16 A N -0.323 122.436 122.820 -0.102 0.000 2.225 16 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 16 A C 2.010 179.564 177.584 -0.051 0.000 1.164 16 A CA 1.420 53.417 52.037 -0.066 0.000 0.710 16 A CB -0.308 18.657 19.000 -0.057 0.000 0.780 16 A HN 0.559 nan 8.150 nan 0.000 0.473 17 R N -2.316 118.152 120.500 -0.054 0.000 2.615 17 R HA 0.308 4.648 4.340 -0.000 0.000 0.448 17 R C 0.891 177.168 176.300 -0.039 0.000 1.009 17 R CA 0.530 56.605 56.100 -0.041 0.000 1.111 17 R CB 0.292 30.570 30.300 -0.038 0.000 1.461 17 R HN 0.503 nan 8.270 nan 0.000 0.587 18 G N 0.883 109.658 108.800 -0.042 0.000 2.233 18 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.270 18 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.270 18 G C 0.562 175.445 174.900 -0.029 0.000 1.011 18 G CA 0.560 45.640 45.100 -0.033 0.000 0.762 18 G HN 0.377 nan 8.290 nan 0.000 0.511 19 L N -0.705 120.495 121.223 -0.038 0.000 2.607 19 L HA 0.223 4.563 4.340 -0.000 0.000 0.228 19 L C 1.053 177.914 176.870 -0.015 0.000 1.123 19 L CA -0.144 54.674 54.840 -0.037 0.000 0.890 19 L CB 0.097 42.119 42.059 -0.060 0.000 1.103 19 L HN 0.120 nan 8.230 nan 0.000 0.468 20 E N 1.443 121.642 120.200 -0.002 0.000 2.290 20 E HA 0.082 4.432 4.350 -0.000 0.000 0.277 20 E C -0.128 176.515 176.600 0.071 0.000 1.035 20 E CA 0.017 56.455 56.400 0.063 0.000 0.873 20 E CB 0.931 30.657 29.700 0.044 0.000 1.029 20 E HN 0.008 nan 8.360 nan 0.000 0.419 21 T N 6.136 120.749 114.554 0.098 0.000 2.867 21 T HA -0.029 4.321 4.350 -0.000 0.000 0.290 21 T C -2.204 172.525 174.700 0.050 0.000 1.025 21 T CA -0.498 61.640 62.100 0.063 0.000 1.146 21 T CB -0.127 68.779 68.868 0.064 0.000 1.024 21 T HN 0.183 nan 8.240 nan 0.000 0.519 22 P HA 0.136 nan 4.420 nan 0.000 0.247 22 P C -0.935 176.369 177.300 0.006 0.000 1.147 22 P CA 0.070 63.174 63.100 0.008 0.000 0.964 22 P CB 0.029 31.724 31.700 -0.009 0.000 0.944 23 L N 3.737 124.974 121.223 0.024 0.000 2.370 23 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 23 L C 0.607 177.485 176.870 0.014 0.000 1.002 23 L CA -0.576 54.276 54.840 0.021 0.000 0.818 23 L CB 1.900 43.991 42.059 0.054 0.000 1.325 23 L HN 0.146 nan 8.230 nan 0.000 0.418 24 R N 1.710 122.209 120.500 -0.002 0.000 2.536 24 R HA 0.530 4.870 4.340 -0.000 0.000 0.279 24 R C -2.205 174.088 176.300 -0.013 0.000 1.001 24 R CA -1.718 54.376 56.100 -0.010 0.000 1.027 24 R CB 0.985 31.272 30.300 -0.022 0.000 1.096 24 R HN 0.366 nan 8.270 nan 0.000 0.502 25 P HA 0.040 nan 4.420 nan 0.000 0.260 25 P C -2.057 175.210 177.300 -0.056 0.000 1.207 25 P CA -0.725 62.361 63.100 -0.024 0.000 0.780 25 P CB 0.380 32.068 31.700 -0.021 0.000 0.789 26 P HA -0.228 nan 4.420 nan 0.000 0.217 26 P C 0.926 178.103 177.300 -0.205 0.000 1.148 26 P CA 0.987 64.026 63.100 -0.103 0.000 0.834 26 P CB 0.065 31.733 31.700 -0.054 0.000 0.783 27 V N -3.345 116.487 119.914 -0.138 0.000 0.631 27 V HA -0.324 3.796 4.120 -0.000 0.000 0.092 27 V C 0.603 176.653 176.094 -0.073 0.000 1.502 27 V CA 2.430 64.651 62.300 -0.132 0.000 3.284 27 V CB -2.000 29.702 31.823 -0.203 0.000 0.547 27 V HN 0.508 nan 8.190 nan 0.000 0.554 28 H N 0.327 119.407 119.070 0.016 0.000 2.622 28 H HA 0.780 5.336 4.556 -0.000 0.000 0.363 28 H C -0.621 174.719 175.328 0.020 0.000 1.151 28 H CA -0.930 55.127 56.048 0.016 0.000 1.184 28 H CB 1.064 30.835 29.762 0.016 0.000 1.643 28 H HN 0.488 nan 8.280 nan 0.000 0.531 29 E N 2.999 123.315 120.200 0.194 0.000 1.893 29 E HA 0.077 4.427 4.350 -0.000 0.000 0.269 29 E C -0.252 176.446 176.600 0.162 0.000 1.129 29 E CA -0.385 56.099 56.400 0.140 0.000 0.904 29 E CB 0.544 30.292 29.700 0.079 0.000 1.077 29 E HN 0.566 nan 8.360 nan 0.000 0.407 30 M N 2.208 121.945 119.600 0.227 0.000 2.245 30 M HA 0.017 4.497 4.480 -0.000 0.000 0.330 30 M C 0.072 176.427 176.300 0.092 0.000 1.098 30 M CA -0.119 55.272 55.300 0.151 0.000 1.172 30 M CB 0.630 33.342 32.600 0.188 0.000 1.467 30 M HN 0.177 nan 8.290 nan 0.000 0.454 31 D N 2.555 122.991 120.400 0.061 0.000 2.434 31 D HA -0.032 4.608 4.640 -0.000 0.000 0.252 31 D C 0.687 177.022 176.300 0.058 0.000 1.185 31 D CA 0.485 54.515 54.000 0.050 0.000 0.886 31 D CB 0.452 41.273 40.800 0.034 0.000 1.148 31 D HN 0.724 nan 8.370 nan 0.000 0.483 32 N N 2.937 121.671 118.700 0.057 0.000 2.334 32 N HA -0.191 4.549 4.740 -0.000 0.000 0.187 32 N C 0.955 176.501 175.510 0.060 0.000 1.016 32 N CA 1.320 54.406 53.050 0.061 0.000 0.879 32 N CB 0.207 38.727 38.487 0.055 0.000 0.965 32 N HN 0.565 nan 8.380 nan 0.000 0.438 33 E N -1.668 118.563 120.200 0.052 0.000 2.112 33 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 33 E C 1.572 178.204 176.600 0.053 0.000 0.979 33 E CA 1.202 57.633 56.400 0.052 0.000 0.814 33 E CB -0.028 29.697 29.700 0.041 0.000 0.762 33 E HN 0.293 nan 8.360 nan 0.000 0.460 34 T N 1.059 115.641 114.554 0.048 0.000 2.881 34 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 34 T C 1.713 176.447 174.700 0.057 0.000 1.068 34 T CA 0.813 62.939 62.100 0.044 0.000 1.131 34 T CB -0.059 68.831 68.868 0.037 0.000 0.871 34 T HN 0.106 nan 8.240 nan 0.000 0.479 35 R N 1.057 121.600 120.500 0.072 0.000 2.066 35 R HA 0.031 4.371 4.340 -0.000 0.000 0.232 35 R C 2.548 178.905 176.300 0.095 0.000 1.131 35 R CA 1.022 57.176 56.100 0.091 0.000 0.955 35 R CB -0.143 30.217 30.300 0.101 0.000 0.851 35 R HN 0.367 nan 8.270 nan 0.000 0.432 36 K N 0.646 121.100 120.400 0.089 0.000 2.057 36 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 36 K C 2.311 178.962 176.600 0.085 0.000 1.049 36 K CA 1.879 58.221 56.287 0.091 0.000 0.931 36 K CB -0.149 32.400 32.500 0.082 0.000 0.714 36 K HN 0.193 nan 8.250 nan 0.000 0.440 37 S N 1.551 117.292 115.700 0.068 0.000 2.383 37 S HA -0.143 4.327 4.470 -0.000 0.000 0.229 37 S C 2.078 176.682 174.600 0.007 0.000 1.030 37 S CA 0.976 59.202 58.200 0.042 0.000 1.002 37 S CB -0.576 62.639 63.200 0.025 0.000 0.829 37 S HN 0.165 nan 8.310 nan 0.000 0.467 38 L N 0.833 122.060 121.223 0.006 0.000 2.023 38 L HA 0.017 4.357 4.340 -0.000 0.000 0.205 38 L C 2.676 179.499 176.870 -0.079 0.000 1.073 38 L CA 1.257 56.062 54.840 -0.058 0.000 0.745 38 L CB -0.583 41.481 42.059 0.008 0.000 0.900 38 L HN 0.275 nan 8.230 nan 0.000 0.435 39 I N 0.094 120.710 120.570 0.077 0.000 2.087 39 I HA -0.399 3.771 4.170 -0.000 0.000 0.240 39 I C 2.830 179.019 176.117 0.120 0.000 1.054 39 I CA 1.508 62.916 61.300 0.180 0.000 1.311 39 I CB -0.611 37.516 38.000 0.212 0.000 1.024 39 I HN 0.274 nan 8.210 nan 0.000 0.402 40 A N 1.000 123.866 122.820 0.076 0.000 1.927 40 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 40 A C 2.412 180.013 177.584 0.029 0.000 1.185 40 A CA 2.297 54.371 52.037 0.062 0.000 0.639 40 A CB -1.592 17.454 19.000 0.078 0.000 0.820 40 A HN 0.539 nan 8.150 nan 0.000 0.451 41 G N -1.214 107.560 108.800 -0.044 0.000 2.459 41 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 41 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 41 G C 1.464 176.336 174.900 -0.047 0.000 1.183 41 G CA 1.162 46.206 45.100 -0.093 0.000 0.776 41 G HN 0.666 nan 8.290 nan 0.000 0.552 42 H N -0.007 119.102 119.070 0.066 0.000 2.352 42 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 42 H C 2.765 178.135 175.328 0.071 0.000 1.097 42 H CA 1.418 57.507 56.048 0.068 0.000 1.311 42 H CB -0.272 29.540 29.762 0.083 0.000 1.377 42 H HN 0.213 nan 8.280 nan 0.000 0.504 43 M N 0.178 119.894 119.600 0.193 0.000 2.175 43 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 43 M C 2.179 178.532 176.300 0.088 0.000 1.063 43 M CA 1.055 56.435 55.300 0.134 0.000 1.119 43 M CB -1.131 31.530 32.600 0.102 0.000 1.377 43 M HN 0.157 nan 8.290 nan 0.000 0.415 44 T N 0.280 114.875 114.554 0.069 0.000 2.788 44 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 44 T C 1.814 176.545 174.700 0.052 0.000 1.044 44 T CA 1.035 63.163 62.100 0.047 0.000 1.139 44 T CB -0.028 68.857 68.868 0.028 0.000 0.867 44 T HN 0.339 nan 8.240 nan 0.000 0.454 45 E N 0.947 121.189 120.200 0.070 0.000 2.028 45 E HA 0.005 4.355 4.350 -0.000 0.000 0.191 45 E C 2.342 178.983 176.600 0.068 0.000 0.988 45 E CA 0.748 57.190 56.400 0.071 0.000 0.799 45 E CB -0.339 29.421 29.700 0.100 0.000 0.755 45 E HN 0.491 nan 8.360 nan 0.000 0.447 46 I N 0.897 121.517 120.570 0.083 0.000 2.248 46 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 46 I C 2.523 178.674 176.117 0.057 0.000 1.107 46 I CA 1.192 62.535 61.300 0.073 0.000 1.373 46 I CB -0.275 37.780 38.000 0.090 0.000 1.055 46 I HN 0.107 nan 8.210 nan 0.000 0.418 47 M N -0.707 118.925 119.600 0.054 0.000 2.419 47 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 47 M C 2.091 178.411 176.300 0.033 0.000 1.082 47 M CA 1.304 56.629 55.300 0.041 0.000 1.119 47 M CB -0.184 32.438 32.600 0.036 0.000 1.398 47 M HN 0.243 nan 8.290 nan 0.000 0.453 48 Q N 0.284 120.105 119.800 0.035 0.000 2.269 48 Q HA 0.055 4.395 4.340 -0.000 0.000 0.201 48 Q C 1.736 177.753 176.000 0.029 0.000 0.946 48 Q CA 0.747 56.568 55.803 0.029 0.000 0.877 48 Q CB 0.177 28.932 28.738 0.029 0.000 0.963 48 Q HN 0.509 nan 8.270 nan 0.000 0.472 49 L N 0.250 121.493 121.223 0.034 0.000 2.610 49 L HA -0.008 4.332 4.340 -0.000 0.000 0.232 49 L C 1.063 177.950 176.870 0.028 0.000 1.149 49 L CA 0.455 55.314 54.840 0.031 0.000 0.872 49 L CB 0.266 42.347 42.059 0.036 0.000 0.992 49 L HN 0.178 nan 8.230 nan 0.000 0.447 50 L N -0.505 120.735 121.223 0.028 0.000 3.110 50 L HA 0.241 4.581 4.340 -0.000 0.000 0.266 50 L C 0.282 177.165 176.870 0.021 0.000 1.257 50 L CA -0.237 54.619 54.840 0.026 0.000 1.038 50 L CB 0.026 42.103 42.059 0.029 0.000 1.395 50 L HN 0.210 nan 8.230 nan 0.000 0.566 51 N N 0.741 119.453 118.700 0.020 0.000 2.693 51 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 51 N C -0.111 175.408 175.510 0.015 0.000 1.119 51 N CA 0.877 53.937 53.050 0.016 0.000 0.717 51 N CB -1.106 37.389 38.487 0.014 0.000 1.071 51 N HN 0.375 nan 8.380 nan 0.000 0.555 52 L N 1.102 122.335 121.223 0.017 0.000 2.315 52 L HA 0.125 4.465 4.340 -0.000 0.000 0.283 52 L C 0.811 177.689 176.870 0.013 0.000 1.089 52 L CA -0.406 54.443 54.840 0.015 0.000 0.833 52 L CB 0.599 42.668 42.059 0.017 0.000 1.170 52 L HN -0.052 nan 8.230 nan 0.000 0.442 53 D N 3.984 124.390 120.400 0.010 0.000 2.385 53 D HA 0.036 4.676 4.640 -0.000 0.000 0.260 53 D C 1.081 177.385 176.300 0.008 0.000 1.326 53 D CA 0.115 54.120 54.000 0.008 0.000 1.023 53 D CB 0.504 41.308 40.800 0.006 0.000 1.083 53 D HN 0.402 nan 8.370 nan 0.000 0.517 54 L N 2.703 123.931 121.223 0.009 0.000 2.549 54 L HA -0.059 4.281 4.340 -0.000 0.000 0.229 54 L C 2.317 179.189 176.870 0.005 0.000 1.158 54 L CA 0.529 55.374 54.840 0.008 0.000 0.842 54 L CB -0.340 41.725 42.059 0.010 0.000 0.952 54 L HN 0.440 nan 8.230 nan 0.000 0.452 55 A N -0.180 122.642 122.820 0.004 0.000 1.972 55 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 55 A C 1.041 178.626 177.584 0.000 0.000 1.169 55 A CA 0.766 52.803 52.037 0.001 0.000 0.635 55 A CB -0.488 18.513 19.000 0.002 0.000 0.810 55 A HN 0.424 nan 8.150 nan 0.000 0.446 56 D N 0.326 120.726 120.400 0.001 0.000 2.478 56 D HA -0.035 4.605 4.640 -0.000 0.000 0.234 56 D C 1.073 177.372 176.300 -0.000 0.000 1.154 56 D CA 0.692 54.692 54.000 0.001 0.000 0.874 56 D CB 0.501 41.302 40.800 0.001 0.000 1.198 56 D HN 0.442 nan 8.370 nan 0.000 0.455 57 D N 1.450 121.849 120.400 -0.002 0.000 2.219 57 D HA -0.168 4.472 4.640 -0.000 0.000 0.205 57 D C 1.404 177.703 176.300 -0.002 0.000 0.970 57 D CA 0.750 54.748 54.000 -0.003 0.000 0.851 57 D CB -0.090 40.708 40.800 -0.004 0.000 0.943 57 D HN 0.255 nan 8.370 nan 0.000 0.488 58 S N 0.378 116.077 115.700 -0.002 0.000 2.315 58 S HA 0.018 4.488 4.470 -0.000 0.000 0.211 58 S C 2.239 176.839 174.600 -0.000 0.000 1.029 58 S CA 0.134 58.333 58.200 -0.002 0.000 0.956 58 S CB -0.478 62.719 63.200 -0.004 0.000 0.918 58 S HN 0.246 nan 8.310 nan 0.000 0.470 59 L N 1.736 122.959 121.223 0.000 0.000 2.351 59 L HA -0.126 4.214 4.340 -0.000 0.000 0.220 59 L C 2.617 179.491 176.870 0.007 0.000 1.127 59 L CA 1.123 55.964 54.840 0.002 0.000 0.786 59 L CB -0.639 41.423 42.059 0.004 0.000 0.914 59 L HN 0.495 nan 8.230 nan 0.000 0.443 60 M N -0.213 119.391 119.600 0.007 0.000 2.144 60 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 60 M C 1.641 177.951 176.300 0.018 0.000 1.067 60 M CA 1.767 57.072 55.300 0.008 0.000 1.095 60 M CB 0.079 32.680 32.600 0.001 0.000 1.365 60 M HN 0.164 nan 8.290 nan 0.000 0.406 61 E N -0.919 119.296 120.200 0.025 0.000 2.474 61 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 61 E C 1.672 178.306 176.600 0.057 0.000 1.039 61 E CA 0.426 56.862 56.400 0.060 0.000 0.881 61 E CB 0.008 29.746 29.700 0.064 0.000 0.970 61 E HN 0.491 nan 8.360 nan 0.000 0.486 62 T N 1.517 116.082 114.554 0.019 0.000 2.708 62 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 62 T C -0.880 173.810 174.700 -0.017 0.000 1.037 62 T CA 1.152 63.244 62.100 -0.012 0.000 1.146 62 T CB -0.964 67.894 68.868 -0.015 0.000 0.865 62 T HN 0.136 nan 8.240 nan 0.000 0.435 63 P HA -0.132 nan 4.420 nan 0.000 0.216 63 P C 1.176 178.495 177.300 0.031 0.000 1.150 63 P CA 1.215 64.328 63.100 0.022 0.000 0.837 63 P CB -0.044 31.682 31.700 0.043 0.000 0.786 64 H N 0.027 119.075 119.070 -0.037 0.000 2.293 64 H HA -0.028 4.528 4.556 -0.000 0.000 0.300 64 H C 2.011 177.304 175.328 -0.058 0.000 1.082 64 H CA 1.775 57.800 56.048 -0.038 0.000 1.308 64 H CB -0.355 29.389 29.762 -0.030 0.000 1.375 64 H HN -0.101 nan 8.280 nan 0.000 0.495 65 R N -0.189 120.157 120.500 -0.257 0.000 2.073 65 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 65 R C 2.662 178.781 176.300 -0.302 0.000 1.134 65 R CA 1.617 57.528 56.100 -0.315 0.000 0.952 65 R CB -0.302 29.892 30.300 -0.178 0.000 0.850 65 R HN 0.364 nan 8.270 nan 0.000 0.433 66 I N 0.727 121.135 120.570 -0.271 0.000 2.194 66 I HA -0.324 3.846 4.170 -0.000 0.000 0.246 66 I C 2.605 178.436 176.117 -0.477 0.000 1.093 66 I CA 1.412 62.463 61.300 -0.415 0.000 1.355 66 I CB -0.482 37.311 38.000 -0.345 0.000 1.046 66 I HN 0.251 nan 8.210 nan 0.000 0.413 67 A N 0.458 123.127 122.820 -0.253 0.000 1.877 67 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 67 A C 2.408 179.928 177.584 -0.105 0.000 1.186 67 A CA 1.678 53.653 52.037 -0.102 0.000 0.620 67 A CB -0.512 18.480 19.000 -0.014 0.000 0.822 67 A HN 0.251 nan 8.150 nan 0.000 0.443 68 K N -0.624 119.647 120.400 -0.214 0.000 2.147 68 K HA -0.085 4.235 4.320 -0.000 0.000 0.205 68 K C 1.988 178.497 176.600 -0.152 0.000 1.049 68 K CA 1.560 57.736 56.287 -0.185 0.000 0.936 68 K CB -0.289 32.031 32.500 -0.300 0.000 0.722 68 K HN 0.598 nan 8.250 nan 0.000 0.446 69 M N -0.350 119.115 119.600 -0.226 0.000 2.200 69 M HA -0.171 4.309 4.480 -0.000 0.000 0.265 69 M C 1.418 177.614 176.300 -0.174 0.000 1.066 69 M CA 1.408 56.566 55.300 -0.237 0.000 1.127 69 M CB -0.056 32.344 32.600 -0.334 0.000 1.379 69 M HN 0.023 nan 8.290 nan 0.000 0.420 70 Y N -0.276 119.909 120.300 -0.192 0.000 2.263 70 Y HA -0.095 4.455 4.550 -0.000 0.000 0.292 70 Y C 2.390 178.334 175.900 0.073 0.000 1.130 70 Y CA 0.925 58.949 58.100 -0.127 0.000 1.179 70 Y CB -1.125 37.415 38.460 0.135 0.000 0.998 70 Y HN 0.060 nan 8.280 nan 0.000 0.532 71 V N -0.324 119.707 119.914 0.195 0.000 2.331 71 V HA -0.134 3.986 4.120 -0.000 0.000 0.242 71 V C 1.346 177.488 176.094 0.079 0.000 1.034 71 V CA 1.915 64.302 62.300 0.146 0.000 1.027 71 V CB -0.266 31.623 31.823 0.109 0.000 0.667 71 V HN 0.238 nan 8.190 nan 0.000 0.457 72 D N -1.044 119.369 120.400 0.023 0.000 2.369 72 D HA 0.102 4.742 4.640 -0.000 0.000 0.211 72 D C 1.366 177.647 176.300 -0.032 0.000 1.077 72 D CA 0.250 54.250 54.000 -0.000 0.000 0.842 72 D CB 0.878 41.671 40.800 -0.013 0.000 0.947 72 D HN 0.582 nan 8.370 nan 0.000 0.509 73 E N 0.533 120.692 120.200 -0.069 0.000 2.831 73 E HA 0.132 4.482 4.350 -0.000 0.000 0.254 73 E C 2.154 178.660 176.600 -0.157 0.000 1.015 73 E CA -0.266 56.066 56.400 -0.113 0.000 1.016 73 E CB 0.031 29.643 29.700 -0.145 0.000 2.665 73 E HN 0.031 nan 8.360 nan 0.000 0.583 74 I N -0.674 119.723 120.570 -0.288 0.000 2.530 74 I HA -0.119 4.051 4.170 -0.000 0.000 0.257 74 I C 1.198 177.130 176.117 -0.308 0.000 1.179 74 I CA 1.411 62.482 61.300 -0.380 0.000 1.440 74 I CB -0.193 37.453 38.000 -0.589 0.000 1.087 74 I HN -0.022 nan 8.210 nan 0.000 0.440 75 F N 1.733 121.629 119.950 -0.089 0.000 2.639 75 F HA 0.238 4.765 4.527 -0.000 0.000 0.302 75 F C 2.474 178.209 175.800 -0.107 0.000 1.097 75 F CA -0.345 57.582 58.000 -0.122 0.000 1.294 75 F CB -0.789 38.133 39.000 -0.130 0.000 1.027 75 F HN 0.147 nan 8.300 nan 0.000 0.550 76 S N -0.277 115.448 115.700 0.042 0.000 2.407 76 S HA -0.202 4.268 4.470 -0.000 0.000 0.235 76 S C 2.383 176.959 174.600 -0.040 0.000 1.036 76 S CA 1.410 59.618 58.200 0.014 0.000 1.013 76 S CB -1.180 62.017 63.200 -0.005 0.000 0.820 76 S HN 0.396 nan 8.310 nan 0.000 0.476 77 G N 1.126 109.806 108.800 -0.200 0.000 2.559 77 G HA2 0.073 4.033 3.960 -0.000 0.000 0.216 77 G HA3 0.073 4.033 3.960 -0.000 0.000 0.216 77 G C 1.220 175.791 174.900 -0.548 0.000 1.126 77 G CA 0.372 45.075 45.100 -0.662 0.000 0.778 77 G HN 0.539 nan 8.290 nan 0.000 0.543 78 L N -0.137 120.981 121.223 -0.174 0.000 2.456 78 L HA 0.080 4.420 4.340 -0.000 0.000 0.224 78 L C 0.476 177.385 176.870 0.065 0.000 1.148 78 L CA 0.369 55.180 54.840 -0.048 0.000 0.825 78 L CB 0.076 42.131 42.059 -0.007 0.000 0.937 78 L HN 0.145 nan 8.230 nan 0.000 0.450 79 D N -2.026 118.431 120.400 0.095 0.000 2.471 79 D HA 0.090 4.730 4.640 -0.000 0.000 0.245 79 D C 0.463 176.925 176.300 0.270 0.000 1.116 79 D CA -0.562 53.548 54.000 0.182 0.000 0.853 79 D CB 0.821 41.698 40.800 0.128 0.000 1.123 79 D HN -0.062 nan 8.370 nan 0.000 0.540 80 Y N 2.559 122.985 120.300 0.210 0.000 2.556 80 Y HA -0.024 4.526 4.550 -0.000 0.000 0.290 80 Y C 2.309 178.249 175.900 0.067 0.000 1.149 80 Y CA 1.039 59.229 58.100 0.149 0.000 1.329 80 Y CB -0.192 38.248 38.460 -0.034 0.000 0.975 80 Y HN 0.618 nan 8.280 nan 0.000 0.561 81 A N -0.167 122.766 122.820 0.189 0.000 2.216 81 A HA -0.127 4.193 4.320 -0.000 0.000 0.214 81 A C 1.589 179.230 177.584 0.096 0.000 1.160 81 A CA 1.346 53.450 52.037 0.112 0.000 0.725 81 A CB -0.320 18.732 19.000 0.085 0.000 0.784 81 A HN 0.391 nan 8.150 nan 0.000 0.472 82 N N -1.468 117.307 118.700 0.126 0.000 2.187 82 N HA 0.135 4.875 4.740 -0.000 0.000 0.212 82 N C -0.322 175.187 175.510 -0.002 0.000 1.152 82 N CA -0.298 52.809 53.050 0.096 0.000 0.872 82 N CB 0.046 38.621 38.487 0.147 0.000 1.025 82 N HN 0.429 nan 8.380 nan 0.000 0.514 83 F N 4.809 124.546 119.950 -0.355 0.000 2.607 83 F HA 0.117 4.644 4.527 -0.000 0.000 0.374 83 F C -1.455 174.098 175.800 -0.412 0.000 1.104 83 F CA -1.628 55.878 58.000 -0.823 0.000 1.296 83 F CB 0.365 38.955 39.000 -0.683 0.000 1.085 83 F HN 0.022 nan 8.300 nan 0.000 0.584 84 P HA -0.023 nan 4.420 nan 0.000 0.269 84 P C -1.471 175.656 177.300 -0.289 0.000 1.217 84 P CA -0.187 62.615 63.100 -0.496 0.000 0.783 84 P CB 0.450 31.822 31.700 -0.547 0.000 0.898 85 K N 2.175 122.489 120.400 -0.144 0.000 2.183 85 K HA 0.244 4.564 4.320 -0.000 0.000 0.272 85 K C 0.250 176.817 176.600 -0.054 0.000 1.113 85 K CA -0.553 55.703 56.287 -0.051 0.000 0.949 85 K CB -0.124 32.357 32.500 -0.033 0.000 1.365 85 K HN 0.322 nan 8.250 nan 0.000 0.420 86 I N 2.742 123.299 120.570 -0.023 0.000 2.710 86 I HA -0.028 4.142 4.170 -0.000 0.000 0.286 86 I C 1.022 177.141 176.117 0.003 0.000 1.181 86 I CA 0.500 61.792 61.300 -0.012 0.000 1.430 86 I CB 0.104 38.138 38.000 0.057 0.000 1.367 86 I HN 0.559 nan 8.210 nan 0.000 0.577 87 T N 5.823 120.373 114.554 -0.006 0.000 2.971 87 T HA 0.765 5.115 4.350 -0.000 0.000 0.304 87 T C -0.794 173.910 174.700 0.007 0.000 1.038 87 T CA -0.767 61.335 62.100 0.003 0.000 1.007 87 T CB 1.306 70.174 68.868 -0.001 0.000 1.055 87 T HN 0.353 nan 8.240 nan 0.000 0.451 88 L N 3.282 124.514 121.223 0.015 0.000 2.256 88 L HA 0.848 5.188 4.340 -0.000 0.000 0.261 88 L C -0.511 176.376 176.870 0.027 0.000 1.022 88 L CA -1.668 53.185 54.840 0.023 0.000 0.828 88 L CB 2.061 44.136 42.059 0.025 0.000 1.374 88 L HN 0.850 nan 8.230 nan 0.000 0.436 89 I N -2.540 118.052 120.570 0.037 0.000 2.607 89 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 89 I C -0.471 175.670 176.117 0.040 0.000 1.129 89 I CA -0.695 60.626 61.300 0.034 0.000 1.042 89 I CB 1.996 40.015 38.000 0.033 0.000 1.242 89 I HN 0.612 nan 8.210 nan 0.000 0.421 90 E N 3.759 123.979 120.200 0.033 0.000 2.653 90 E HA -0.186 4.164 4.350 -0.000 0.000 0.264 90 E C 0.090 176.713 176.600 0.038 0.000 0.949 90 E CA 0.229 56.649 56.400 0.033 0.000 0.953 90 E CB 0.478 30.193 29.700 0.025 0.000 0.925 90 E HN 0.682 nan 8.360 nan 0.000 0.475 91 N N 4.050 122.776 118.700 0.043 0.000 3.115 91 N HA -0.028 4.712 4.740 -0.000 0.000 0.305 91 N C 0.209 175.736 175.510 0.029 0.000 1.305 91 N CA 0.302 53.378 53.050 0.043 0.000 1.154 91 N CB 0.063 38.581 38.487 0.051 0.000 1.454 91 N HN 0.385 nan 8.380 nan 0.000 0.551 92 K N -0.025 120.390 120.400 0.025 0.000 2.211 92 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 92 K C 0.923 177.531 176.600 0.015 0.000 1.047 92 K CA 1.265 57.563 56.287 0.018 0.000 0.935 92 K CB 0.001 32.511 32.500 0.017 0.000 0.728 92 K HN 0.385 nan 8.250 nan 0.000 0.452 93 M N 0.715 120.324 119.600 0.016 0.000 2.628 93 M HA 0.053 4.533 4.480 -0.000 0.000 0.232 93 M C -0.457 175.848 176.300 0.007 0.000 1.128 93 M CA 0.374 55.680 55.300 0.011 0.000 1.040 93 M CB -0.204 32.403 32.600 0.011 0.000 1.608 93 M HN -0.196 nan 8.290 nan 0.000 0.507 94 K N 0.478 120.884 120.400 0.009 0.000 4.075 94 K HA -0.119 4.201 4.320 -0.000 0.000 0.278 94 K C -1.086 175.512 176.600 -0.002 0.000 0.862 94 K CA 0.232 56.522 56.287 0.005 0.000 0.762 94 K CB -1.934 30.568 32.500 0.003 0.000 1.660 94 K HN 0.210 nan 8.250 nan 0.000 0.437 95 V N 2.601 122.513 119.914 -0.004 0.000 2.372 95 V HA 0.043 4.163 4.120 -0.000 0.000 0.261 95 V C 1.194 177.268 176.094 -0.033 0.000 1.055 95 V CA 0.224 62.511 62.300 -0.022 0.000 0.930 95 V CB 0.892 32.696 31.823 -0.032 0.000 1.031 95 V HN 0.596 nan 8.190 nan 0.000 0.479 96 D N 2.341 122.721 120.400 -0.032 0.000 2.368 96 D HA 0.089 4.729 4.640 -0.000 0.000 0.218 96 D C 0.334 176.602 176.300 -0.052 0.000 1.112 96 D CA -0.209 53.768 54.000 -0.038 0.000 0.834 96 D CB 0.791 41.574 40.800 -0.029 0.000 0.953 96 D HN 0.410 nan 8.370 nan 0.000 0.505 97 E N 0.739 120.906 120.200 -0.055 0.000 2.232 97 E HA 0.351 4.701 4.350 -0.000 0.000 0.264 97 E C 0.498 177.053 176.600 -0.074 0.000 0.973 97 E CA -0.791 55.580 56.400 -0.049 0.000 0.849 97 E CB 1.949 31.632 29.700 -0.027 0.000 1.198 97 E HN 0.268 nan 8.360 nan 0.000 0.407 98 M N -0.740 118.844 119.600 -0.027 0.000 2.235 98 M HA 0.424 4.904 4.480 -0.000 0.000 0.351 98 M C -0.516 175.756 176.300 -0.047 0.000 1.178 98 M CA -0.634 54.661 55.300 -0.008 0.000 1.143 98 M CB 0.661 33.380 32.600 0.197 0.000 1.530 98 M HN -0.084 nan 8.290 nan 0.000 0.461 99 V N 2.965 122.780 119.914 -0.164 0.000 2.357 99 V HA 0.422 4.542 4.120 -0.000 0.000 0.284 99 V C -0.228 175.892 176.094 0.044 0.000 1.018 99 V CA -0.424 61.815 62.300 -0.101 0.000 0.841 99 V CB 1.565 33.256 31.823 -0.219 0.000 0.991 99 V HN 1.029 nan 8.190 nan 0.000 0.437 100 T N 4.275 118.890 114.554 0.102 0.000 2.797 100 T HA 0.570 4.920 4.350 -0.000 0.000 0.279 100 T C -0.324 174.457 174.700 0.135 0.000 0.991 100 T CA -0.501 61.693 62.100 0.157 0.000 0.979 100 T CB 1.769 70.748 68.868 0.186 0.000 0.943 100 T HN 0.296 nan 8.240 nan 0.000 0.444 101 V N 4.828 124.830 119.914 0.147 0.000 2.284 101 V HA 0.367 4.487 4.120 -0.000 0.000 0.274 101 V C 0.639 176.796 176.094 0.106 0.000 1.023 101 V CA -1.011 61.356 62.300 0.111 0.000 0.808 101 V CB 0.194 32.079 31.823 0.104 0.000 1.035 101 V HN 0.825 nan 8.190 nan 0.000 0.445 102 R N 2.282 122.837 120.500 0.091 0.000 2.531 102 R HA 0.449 4.789 4.340 -0.000 0.000 0.260 102 R C -0.155 176.184 176.300 0.064 0.000 1.144 102 R CA -0.700 55.455 56.100 0.091 0.000 1.171 102 R CB 0.275 30.648 30.300 0.122 0.000 1.199 102 R HN 0.493 nan 8.270 nan 0.000 0.594 103 D N -0.079 120.357 120.400 0.060 0.000 2.739 103 D HA -0.187 4.453 4.640 -0.000 0.000 0.230 103 D C -0.325 175.988 176.300 0.020 0.000 1.167 103 D CA 1.085 55.105 54.000 0.033 0.000 0.640 103 D CB -0.977 39.837 40.800 0.023 0.000 1.045 103 D HN 0.451 nan 8.370 nan 0.000 0.421 104 I N 1.074 121.662 120.570 0.031 0.000 2.587 104 I HA -0.072 4.098 4.170 -0.000 0.000 0.284 104 I C 1.142 177.267 176.117 0.014 0.000 1.134 104 I CA 0.413 61.728 61.300 0.025 0.000 1.410 104 I CB 0.463 38.486 38.000 0.038 0.000 1.392 104 I HN -0.195 nan 8.210 nan 0.000 0.545 105 T N 8.289 122.845 114.554 0.003 0.000 2.793 105 T HA 0.191 4.541 4.350 -0.000 0.000 0.289 105 T C -0.193 174.506 174.700 -0.001 0.000 0.956 105 T CA 0.095 62.192 62.100 -0.005 0.000 1.177 105 T CB 0.042 68.902 68.868 -0.013 0.000 0.897 105 T HN 0.330 nan 8.240 nan 0.000 0.533 106 L N 4.701 125.924 121.223 0.000 0.000 2.365 106 L HA 0.732 5.072 4.340 -0.000 0.000 0.273 106 L C -0.345 176.520 176.870 -0.009 0.000 1.000 106 L CA -0.484 54.357 54.840 0.002 0.000 0.819 106 L CB 1.800 43.867 42.059 0.014 0.000 1.284 106 L HN 0.718 nan 8.230 nan 0.000 0.418 107 T N 0.612 115.156 114.554 -0.017 0.000 3.011 107 T HA 0.632 4.982 4.350 -0.000 0.000 0.303 107 T C -0.657 174.023 174.700 -0.032 0.000 0.997 107 T CA -0.613 61.470 62.100 -0.029 0.000 1.007 107 T CB 1.633 70.476 68.868 -0.041 0.000 1.017 107 T HN 0.567 nan 8.240 nan 0.000 0.443 108 S N 1.273 116.953 115.700 -0.033 0.000 2.794 108 S HA 0.869 5.339 4.470 -0.000 0.000 0.299 108 S C -1.281 173.313 174.600 -0.009 0.000 1.179 108 S CA -0.586 57.602 58.200 -0.021 0.000 0.838 108 S CB 1.878 65.073 63.200 -0.010 0.000 1.206 108 S HN 0.889 nan 8.310 nan 0.000 0.523 109 T N 1.504 116.081 114.554 0.039 0.000 2.921 109 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 109 T C -0.279 174.516 174.700 0.158 0.000 1.013 109 T CA -0.496 61.660 62.100 0.092 0.000 0.990 109 T CB 0.344 69.268 68.868 0.094 0.000 1.023 109 T HN 0.958 nan 8.240 nan 0.000 0.447 110 C N 3.376 122.803 119.300 0.211 0.000 2.585 110 C HA 0.376 4.836 4.460 -0.000 0.000 0.406 110 C C 1.835 177.016 174.990 0.319 0.000 1.312 110 C CA -0.497 58.683 59.018 0.270 0.000 1.924 110 C CB -0.583 27.376 27.740 0.365 0.000 2.578 110 C HN 1.083 nan 8.230 nan 0.000 0.580 111 E N 3.023 123.373 120.200 0.249 0.000 2.268 111 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 111 E C 1.834 178.485 176.600 0.085 0.000 0.995 111 E CA 1.448 57.998 56.400 0.250 0.000 0.836 111 E CB -0.228 29.549 29.700 0.129 0.000 0.763 111 E HN 0.897 nan 8.360 nan 0.000 0.491 112 S N 0.612 116.342 115.700 0.051 0.000 2.383 112 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 112 S C 1.600 175.981 174.600 -0.366 0.000 1.030 112 S CA 1.271 59.385 58.200 -0.144 0.000 1.002 112 S CB -0.429 62.734 63.200 -0.063 0.000 0.829 112 S HN 0.452 nan 8.310 nan 0.000 0.467 113 H N -1.762 117.375 119.070 0.112 0.000 3.535 113 H HA 0.300 4.856 4.556 -0.000 0.000 0.260 113 H C -0.429 175.061 175.328 0.269 0.000 1.173 113 H CA -0.005 56.116 56.048 0.122 0.000 1.168 113 H CB 0.512 30.353 29.762 0.132 0.000 1.568 113 H HN 0.280 nan 8.280 nan 0.000 0.602 114 F N 0.936 120.996 119.950 0.185 0.000 3.080 114 F HA -0.208 4.319 4.527 -0.000 0.000 0.292 114 F C -0.114 175.810 175.800 0.207 0.000 0.891 114 F CA 0.035 58.152 58.000 0.195 0.000 1.086 114 F CB -2.061 37.040 39.000 0.168 0.000 1.095 114 F HN -0.158 nan 8.300 nan 0.000 0.633 115 V N -0.443 119.688 119.914 0.362 0.000 2.881 115 V HA 0.457 4.577 4.120 -0.000 0.000 0.316 115 V C 0.792 176.997 176.094 0.186 0.000 1.070 115 V CA -0.788 61.658 62.300 0.245 0.000 0.976 115 V CB 2.183 34.149 31.823 0.238 0.000 1.038 115 V HN 0.176 nan 8.190 nan 0.000 0.446 116 T N 4.462 119.091 114.554 0.125 0.000 2.933 116 T HA 0.275 4.625 4.350 -0.000 0.000 0.306 116 T C -0.207 174.593 174.700 0.167 0.000 1.045 116 T CA 0.722 62.874 62.100 0.088 0.000 1.143 116 T CB -0.213 68.624 68.868 -0.050 0.000 1.003 116 T HN 0.354 nan 8.240 nan 0.000 0.540 117 I N 2.843 123.436 120.570 0.038 0.000 2.436 117 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 117 I C -0.503 175.602 176.117 -0.021 0.000 1.010 117 I CA -0.795 60.439 61.300 -0.111 0.000 1.098 117 I CB 1.932 39.743 38.000 -0.314 0.000 1.266 117 I HN 0.521 nan 8.210 nan 0.000 0.434 118 D N 4.945 125.366 120.400 0.035 0.000 2.593 118 D HA 0.736 5.376 4.640 -0.000 0.000 0.251 118 D C -0.478 175.835 176.300 0.021 0.000 1.140 118 D CA -0.115 53.920 54.000 0.058 0.000 0.855 118 D CB 1.952 42.853 40.800 0.167 0.000 1.267 118 D HN 0.729 nan 8.370 nan 0.000 0.532 119 G N 1.813 110.616 108.800 0.006 0.000 2.663 119 G HA2 0.568 4.528 3.960 -0.000 0.000 0.299 119 G HA3 0.568 4.528 3.960 -0.000 0.000 0.299 119 G C -1.483 173.420 174.900 0.006 0.000 1.372 119 G CA -0.788 44.316 45.100 0.007 0.000 0.781 119 G HN 0.241 nan 8.290 nan 0.000 0.491 120 K N 0.040 120.445 120.400 0.009 0.000 2.502 120 K HA 0.748 5.068 4.320 -0.000 0.000 0.254 120 K C 0.018 176.631 176.600 0.022 0.000 0.947 120 K CA -0.222 56.071 56.287 0.010 0.000 0.834 120 K CB 1.645 34.145 32.500 0.001 0.000 1.112 120 K HN 0.833 nan 8.250 nan 0.000 0.427 121 A N 1.895 124.735 122.820 0.033 0.000 2.286 121 A HA 0.725 5.045 4.320 -0.000 0.000 0.286 121 A C -0.531 177.090 177.584 0.062 0.000 1.097 121 A CA -0.226 51.842 52.037 0.050 0.000 0.821 121 A CB 0.645 19.680 19.000 0.059 0.000 1.076 121 A HN 0.552 nan 8.150 nan 0.000 0.490 122 T N 1.107 115.714 114.554 0.088 0.000 2.949 122 T HA 0.507 4.857 4.350 -0.000 0.000 0.300 122 T C -0.984 173.842 174.700 0.210 0.000 0.988 122 T CA -0.231 61.941 62.100 0.121 0.000 0.993 122 T CB 1.048 69.954 68.868 0.062 0.000 0.984 122 T HN 0.489 nan 8.240 nan 0.000 0.442 123 V N 2.471 122.493 119.914 0.180 0.000 2.555 123 V HA 0.962 5.082 4.120 -0.000 0.000 0.302 123 V C -0.151 176.037 176.094 0.157 0.000 1.038 123 V CA -0.721 61.660 62.300 0.136 0.000 0.887 123 V CB 1.714 33.586 31.823 0.081 0.000 0.991 123 V HN 1.068 nan 8.190 nan 0.000 0.434 124 A N 4.121 126.935 122.820 -0.009 0.000 2.498 124 A HA 1.029 5.349 4.320 -0.000 0.000 0.298 124 A C -1.514 176.061 177.584 -0.015 0.000 1.075 124 A CA -0.585 51.457 52.037 0.008 0.000 0.714 124 A CB 2.075 21.066 19.000 -0.015 0.000 1.299 124 A HN 1.589 nan 8.150 nan 0.000 0.407 125 Y N -1.151 119.191 120.300 0.071 0.000 2.604 125 Y HA 0.701 5.251 4.550 -0.000 0.000 0.331 125 Y C -1.792 174.260 175.900 0.254 0.000 1.158 125 Y CA -1.489 56.751 58.100 0.234 0.000 1.056 125 Y CB 0.687 39.213 38.460 0.110 0.000 1.330 125 Y HN 0.531 nan 8.280 nan 0.000 0.457 126 I N 4.139 124.796 120.570 0.145 0.000 2.330 126 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 126 I C -2.502 173.626 176.117 0.019 0.000 1.025 126 I CA -2.122 59.135 61.300 -0.072 0.000 1.197 126 I CB 1.433 39.387 38.000 -0.077 0.000 1.358 126 I HN 0.377 nan 8.210 nan 0.000 0.467 127 P HA 0.037 nan 4.420 nan 0.000 0.264 127 P C 0.069 177.426 177.300 0.096 0.000 1.193 127 P CA 0.059 63.246 63.100 0.146 0.000 0.763 127 P CB 1.132 32.874 31.700 0.070 0.000 0.810 128 K N 2.590 123.063 120.400 0.122 0.000 2.312 128 K HA 0.012 4.332 4.320 -0.000 0.000 0.223 128 K C 0.643 177.279 176.600 0.061 0.000 1.043 128 K CA 0.599 56.928 56.287 0.070 0.000 0.981 128 K CB -0.020 32.520 32.500 0.067 0.000 1.142 128 K HN 0.234 nan 8.250 nan 0.000 0.463 129 D N 0.122 120.560 120.400 0.064 0.000 2.380 129 D HA 0.087 4.727 4.640 -0.000 0.000 0.212 129 D C -0.113 176.224 176.300 0.062 0.000 1.021 129 D CA 0.305 54.336 54.000 0.052 0.000 0.884 129 D CB 0.815 41.639 40.800 0.040 0.000 1.001 129 D HN 0.110 nan 8.370 nan 0.000 0.506 130 S N -0.189 115.563 115.700 0.086 0.000 2.566 130 S HA 0.622 5.092 4.470 -0.000 0.000 0.298 130 S C -0.326 174.366 174.600 0.155 0.000 1.083 130 S CA -0.844 57.410 58.200 0.092 0.000 0.978 130 S CB 2.973 66.212 63.200 0.064 0.000 1.073 130 S HN -0.182 nan 8.310 nan 0.000 0.491 131 V N 2.603 122.601 119.914 0.140 0.000 2.350 131 V HA 0.390 4.510 4.120 -0.000 0.000 0.285 131 V C -0.047 176.127 176.094 0.134 0.000 1.014 131 V CA -0.620 61.803 62.300 0.204 0.000 0.831 131 V CB 1.068 32.976 31.823 0.143 0.000 1.000 131 V HN 0.915 nan 8.190 nan 0.000 0.433 132 I N 3.513 124.145 120.570 0.105 0.000 2.779 132 I HA 0.489 4.659 4.170 -0.000 0.000 0.285 132 I C 1.192 177.333 176.117 0.041 0.000 1.134 132 I CA 0.193 61.500 61.300 0.012 0.000 1.398 132 I CB 1.000 38.933 38.000 -0.111 0.000 1.404 132 I HN 0.716 nan 8.210 nan 0.000 0.587 133 G N 6.492 115.301 108.800 0.015 0.000 2.343 133 G HA2 0.158 4.118 3.960 -0.000 0.000 0.254 133 G HA3 0.158 4.118 3.960 -0.000 0.000 0.254 133 G C 0.805 175.716 174.900 0.017 0.000 1.277 133 G CA -0.418 44.693 45.100 0.018 0.000 0.909 133 G HN 0.800 nan 8.290 nan 0.000 0.502 134 L N 2.566 123.811 121.223 0.037 0.000 1.976 134 L HA -0.289 4.051 4.340 -0.000 0.000 0.223 134 L C 3.335 180.214 176.870 0.015 0.000 1.081 134 L CA 2.321 57.185 54.840 0.042 0.000 0.784 134 L CB -0.723 41.364 42.059 0.046 0.000 0.896 134 L HN 0.758 nan 8.230 nan 0.000 0.438 135 S N -0.508 115.194 115.700 0.003 0.000 2.413 135 S HA -0.250 4.220 4.470 -0.000 0.000 0.237 135 S C 1.939 176.519 174.600 -0.033 0.000 1.044 135 S CA 1.322 59.514 58.200 -0.013 0.000 1.024 135 S CB -0.391 62.797 63.200 -0.019 0.000 0.829 135 S HN 0.289 nan 8.310 nan 0.000 0.475 136 K N 1.503 121.877 120.400 -0.043 0.000 2.074 136 K HA 0.029 4.349 4.320 -0.000 0.000 0.209 136 K C 2.063 178.618 176.600 -0.075 0.000 1.048 136 K CA 1.470 57.710 56.287 -0.077 0.000 0.926 136 K CB -0.988 31.468 32.500 -0.073 0.000 0.713 136 K HN 0.543 nan 8.250 nan 0.000 0.444 137 I N 1.758 122.304 120.570 -0.040 0.000 2.099 137 I HA -0.340 3.830 4.170 -0.000 0.000 0.239 137 I C 1.962 178.074 176.117 -0.008 0.000 1.066 137 I CA 1.313 62.602 61.300 -0.020 0.000 1.324 137 I CB -0.442 37.566 38.000 0.014 0.000 1.037 137 I HN 0.267 nan 8.210 nan 0.000 0.401 138 N N 0.821 119.518 118.700 -0.005 0.000 2.258 138 N HA -0.199 4.541 4.740 -0.000 0.000 0.187 138 N C 1.829 177.323 175.510 -0.026 0.000 1.012 138 N CA 1.217 54.264 53.050 -0.005 0.000 0.870 138 N CB -0.211 38.273 38.487 -0.007 0.000 0.977 138 N HN 0.489 nan 8.380 nan 0.000 0.434 139 R N 0.581 121.043 120.500 -0.062 0.000 2.075 139 R HA 0.094 4.434 4.340 -0.000 0.000 0.226 139 R C 2.293 178.517 176.300 -0.126 0.000 1.114 139 R CA 0.567 56.603 56.100 -0.106 0.000 0.972 139 R CB -0.335 29.869 30.300 -0.160 0.000 0.869 139 R HN 0.216 nan 8.270 nan 0.000 0.437 140 I N 0.736 121.230 120.570 -0.127 0.000 2.226 140 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 140 I C 2.411 178.593 176.117 0.109 0.000 1.100 140 I CA 1.069 62.321 61.300 -0.080 0.000 1.374 140 I CB -0.263 37.744 38.000 0.010 0.000 1.057 140 I HN -0.078 nan 8.210 nan 0.000 0.413 141 V N 0.384 120.362 119.914 0.107 0.000 2.255 141 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 141 V C 2.479 178.632 176.094 0.098 0.000 1.051 141 V CA 1.768 64.151 62.300 0.139 0.000 1.018 141 V CB -0.603 31.270 31.823 0.083 0.000 0.641 141 V HN 0.463 nan 8.190 nan 0.000 0.445 142 Q N -1.354 118.465 119.800 0.032 0.000 2.291 142 Q HA -0.140 4.200 4.340 -0.000 0.000 0.205 142 Q C 1.987 177.960 176.000 -0.045 0.000 0.970 142 Q CA 1.383 57.182 55.803 -0.007 0.000 0.876 142 Q CB -0.423 28.302 28.738 -0.022 0.000 0.935 142 Q HN 0.723 nan 8.270 nan 0.000 0.455 143 F N 0.065 119.884 119.950 -0.219 0.000 2.146 143 F HA -0.145 4.382 4.527 0.000 0.000 0.298 143 F C 1.457 177.051 175.800 -0.343 0.000 1.096 143 F CA 1.018 58.795 58.000 -0.371 0.000 1.275 143 F CB -0.215 38.394 39.000 -0.652 0.000 1.008 143 F HN -0.085 nan 8.300 nan 0.000 0.480 144 F N 0.270 120.114 119.950 -0.177 0.000 2.710 144 F HA 0.213 4.740 4.527 -0.000 0.000 0.298 144 F C 2.353 178.059 175.800 -0.157 0.000 1.137 144 F CA 0.628 58.495 58.000 -0.223 0.000 1.444 144 F CB -1.173 37.830 39.000 0.005 0.000 1.111 144 F HN 0.088 nan 8.300 nan 0.000 0.580 145 A N -1.155 121.677 122.820 0.020 0.000 2.072 145 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 145 A C 1.448 179.011 177.584 -0.036 0.000 1.156 145 A CA 0.447 52.491 52.037 0.011 0.000 0.701 145 A CB -0.251 18.756 19.000 0.011 0.000 0.816 145 A HN 0.067 nan 8.150 nan 0.000 0.458 146 Q N 1.188 120.920 119.800 -0.114 0.000 3.179 146 Q HA 0.258 4.598 4.340 -0.000 0.000 0.328 146 Q C -0.546 175.431 176.000 -0.038 0.000 1.336 146 Q CA 0.407 56.149 55.803 -0.101 0.000 0.939 146 Q CB -0.538 28.112 28.738 -0.147 0.000 1.658 146 Q HN 0.705 nan 8.270 nan 0.000 0.486 147 R N -1.008 119.526 120.500 0.055 0.000 2.733 147 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 147 R C -2.954 173.414 176.300 0.113 0.000 1.029 147 R CA -2.199 53.962 56.100 0.101 0.000 0.888 147 R CB 0.348 30.626 30.300 -0.036 0.000 1.251 147 R HN -0.084 nan 8.270 nan 0.000 0.464 148 P HA 0.070 nan 4.420 nan 0.000 0.271 148 P C -0.903 176.434 177.300 0.063 0.000 1.220 148 P CA 0.084 63.187 63.100 0.005 0.000 0.768 148 P CB 0.729 32.384 31.700 -0.075 0.000 0.848 149 Q N 1.171 121.038 119.800 0.111 0.000 2.587 149 Q HA 0.639 4.979 4.340 -0.000 0.000 0.293 149 Q C -1.232 174.842 176.000 0.122 0.000 1.083 149 Q CA -0.920 54.941 55.803 0.096 0.000 0.792 149 Q CB 2.503 31.290 28.738 0.083 0.000 1.484 149 Q HN 0.083 nan 8.270 nan 0.000 0.446 150 V N 1.451 121.427 119.914 0.104 0.000 2.525 150 V HA 0.154 4.274 4.120 -0.000 0.000 0.299 150 V C 1.024 177.187 176.094 0.115 0.000 1.034 150 V CA -0.443 61.925 62.300 0.114 0.000 0.863 150 V CB 1.617 33.479 31.823 0.064 0.000 0.999 150 V HN 0.796 nan 8.190 nan 0.000 0.423 151 Q N 2.342 122.245 119.800 0.173 0.000 2.152 151 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 151 Q C 1.504 177.553 176.000 0.083 0.000 0.985 151 Q CA 2.488 58.380 55.803 0.148 0.000 0.863 151 Q CB 0.321 29.197 28.738 0.231 0.000 0.904 151 Q HN 0.894 nan 8.270 nan 0.000 0.422 152 E N -0.249 119.987 120.200 0.061 0.000 2.150 152 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 152 E C 1.818 178.430 176.600 0.020 0.000 0.985 152 E CA 0.990 57.411 56.400 0.035 0.000 0.814 152 E CB -0.126 29.587 29.700 0.023 0.000 0.752 152 E HN 0.254 nan 8.360 nan 0.000 0.466 153 R N 0.435 120.947 120.500 0.020 0.000 2.075 153 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 153 R C 2.156 178.445 176.300 -0.018 0.000 1.114 153 R CA 0.699 56.799 56.100 -0.001 0.000 0.972 153 R CB -0.279 30.025 30.300 0.007 0.000 0.869 153 R HN 0.204 nan 8.270 nan 0.000 0.437 154 L N 1.335 122.565 121.223 0.011 0.000 1.971 154 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 154 L C 1.958 178.820 176.870 -0.012 0.000 1.072 154 L CA 2.452 57.299 54.840 0.012 0.000 0.758 154 L CB -1.124 40.968 42.059 0.054 0.000 0.889 154 L HN 0.207 nan 8.230 nan 0.000 0.433 155 T N -0.438 114.123 114.554 0.012 0.000 2.737 155 T HA -0.231 4.119 4.350 -0.000 0.000 0.269 155 T C 1.833 176.519 174.700 -0.024 0.000 1.040 155 T CA 1.604 63.711 62.100 0.011 0.000 1.142 155 T CB -0.272 68.613 68.868 0.030 0.000 0.861 155 T HN 0.437 nan 8.240 nan 0.000 0.456 156 Q N 1.110 120.886 119.800 -0.041 0.000 2.016 156 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 156 Q C 2.536 178.461 176.000 -0.125 0.000 0.978 156 Q CA 1.460 57.226 55.803 -0.062 0.000 0.833 156 Q CB -0.423 28.284 28.738 -0.052 0.000 0.895 156 Q HN 0.673 nan 8.270 nan 0.000 0.427 157 Q N -0.083 119.589 119.800 -0.212 0.000 2.135 157 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 157 Q C 2.071 177.767 176.000 -0.506 0.000 0.981 157 Q CA 0.877 56.401 55.803 -0.464 0.000 0.856 157 Q CB -0.049 28.258 28.738 -0.718 0.000 0.902 157 Q HN 0.313 nan 8.270 nan 0.000 0.425 158 I N 0.320 120.744 120.570 -0.244 0.000 2.252 158 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 158 I C 2.244 178.360 176.117 -0.003 0.000 1.102 158 I CA 0.863 62.153 61.300 -0.017 0.000 1.385 158 I CB -0.996 37.045 38.000 0.067 0.000 1.064 158 I HN 0.265 nan 8.210 nan 0.000 0.414 159 L N 1.076 122.276 121.223 -0.039 0.000 1.994 159 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 159 L C 2.422 179.285 176.870 -0.012 0.000 1.071 159 L CA 1.834 56.658 54.840 -0.027 0.000 0.745 159 L CB -0.595 41.444 42.059 -0.033 0.000 0.892 159 L HN 0.005 nan 8.230 nan 0.000 0.431 160 I N 0.238 120.787 120.570 -0.035 0.000 2.099 160 I HA -0.283 3.887 4.170 -0.000 0.000 0.239 160 I C 2.761 178.901 176.117 0.037 0.000 1.066 160 I CA 1.603 62.895 61.300 -0.014 0.000 1.324 160 I CB -2.078 35.894 38.000 -0.046 0.000 1.037 160 I HN 0.353 nan 8.210 nan 0.000 0.401 161 A N 0.938 123.798 122.820 0.067 0.000 1.927 161 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 161 A C 2.450 180.161 177.584 0.211 0.000 1.185 161 A CA 1.838 54.029 52.037 0.257 0.000 0.639 161 A CB -0.997 18.360 19.000 0.596 0.000 0.820 161 A HN 0.454 nan 8.150 nan 0.000 0.451 162 L N -1.561 119.742 121.223 0.134 0.000 2.109 162 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 162 L C 2.891 179.776 176.870 0.025 0.000 1.086 162 L CA 1.384 56.258 54.840 0.057 0.000 0.760 162 L CB -0.505 41.557 42.059 0.006 0.000 0.910 162 L HN 0.479 nan 8.230 nan 0.000 0.437 163 Q N -0.627 119.195 119.800 0.036 0.000 2.096 163 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 163 Q C 2.125 178.147 176.000 0.038 0.000 0.982 163 Q CA 2.261 58.086 55.803 0.037 0.000 0.850 163 Q CB -0.121 28.638 28.738 0.035 0.000 0.901 163 Q HN 0.513 nan 8.270 nan 0.000 0.422 164 T N 1.361 115.944 114.554 0.048 0.000 2.588 164 T HA -0.150 4.200 4.350 -0.000 0.000 0.261 164 T C 1.892 176.620 174.700 0.046 0.000 1.069 164 T CA 1.158 63.285 62.100 0.045 0.000 1.172 164 T CB -0.510 68.392 68.868 0.056 0.000 0.863 164 T HN 0.182 nan 8.240 nan 0.000 0.408 165 L N 0.439 121.703 121.223 0.067 0.000 2.021 165 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 165 L C 2.585 179.466 176.870 0.018 0.000 1.074 165 L CA 1.479 56.354 54.840 0.059 0.000 0.760 165 L CB -0.739 41.374 42.059 0.090 0.000 0.889 165 L HN 0.240 nan 8.230 nan 0.000 0.433 166 L N -0.496 120.719 121.223 -0.013 0.000 2.395 166 L HA 0.022 4.362 4.340 -0.000 0.000 0.218 166 L C 1.304 178.192 176.870 0.029 0.000 1.130 166 L CA 0.597 55.421 54.840 -0.026 0.000 0.826 166 L CB -0.498 41.500 42.059 -0.102 0.000 0.941 166 L HN 0.560 nan 8.230 nan 0.000 0.451 167 G N 0.849 109.669 108.800 0.033 0.000 2.256 167 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.272 167 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.272 167 G C -0.011 174.920 174.900 0.050 0.000 1.076 167 G CA 0.358 45.481 45.100 0.039 0.000 0.882 167 G HN 0.321 nan 8.290 nan 0.000 0.497 168 T N -1.238 113.352 114.554 0.059 0.000 2.840 168 T HA 0.465 4.815 4.350 -0.000 0.000 0.317 168 T C 0.482 175.226 174.700 0.073 0.000 1.401 168 T CA -0.668 61.475 62.100 0.072 0.000 1.028 168 T CB 1.436 70.373 68.868 0.115 0.000 1.317 168 T HN -0.009 nan 8.240 nan 0.000 0.495 169 N N 0.809 119.550 118.700 0.067 0.000 2.325 169 N HA 0.023 4.763 4.740 -0.000 0.000 0.182 169 N C -0.146 175.436 175.510 0.120 0.000 1.088 169 N CA 0.095 53.186 53.050 0.070 0.000 0.879 169 N CB 0.174 38.686 38.487 0.042 0.000 0.983 169 N HN 0.425 nan 8.380 nan 0.000 0.471 170 N N 1.595 120.376 118.700 0.135 0.000 2.819 170 N HA 0.094 4.834 4.740 -0.000 0.000 0.284 170 N C -0.679 175.147 175.510 0.526 0.000 1.196 170 N CA 0.266 53.442 53.050 0.211 0.000 1.114 170 N CB 0.611 39.105 38.487 0.011 0.000 1.437 170 N HN -0.098 nan 8.380 nan 0.000 0.518 171 V N -0.064 120.132 119.914 0.469 0.000 2.971 171 V HA 0.812 4.932 4.120 -0.000 0.000 0.309 171 V C -0.580 175.331 176.094 -0.305 0.000 1.130 171 V CA -1.105 61.268 62.300 0.122 0.000 0.964 171 V CB 2.157 34.013 31.823 0.054 0.000 1.029 171 V HN 0.429 nan 8.190 nan 0.000 0.427 172 A N 2.951 125.264 122.820 -0.846 0.000 2.398 172 A HA 0.918 5.238 4.320 -0.000 0.000 0.301 172 A C -1.447 175.793 177.584 -0.574 0.000 1.041 172 A CA -0.556 50.836 52.037 -1.075 0.000 0.711 172 A CB 1.985 19.450 19.000 -2.557 0.000 1.240 172 A HN 0.776 nan 8.150 nan 0.000 0.420 173 V N 1.601 121.387 119.914 -0.214 0.000 2.525 173 V HA 0.708 4.828 4.120 -0.000 0.000 0.299 173 V C 0.022 176.205 176.094 0.149 0.000 1.034 173 V CA -0.399 61.913 62.300 0.020 0.000 0.863 173 V CB 1.653 33.479 31.823 0.004 0.000 0.999 173 V HN 0.995 nan 8.190 nan 0.000 0.423 174 S N 5.721 121.557 115.700 0.228 0.000 2.513 174 S HA 0.871 5.341 4.470 -0.000 0.000 0.299 174 S C -1.079 173.573 174.600 0.087 0.000 1.087 174 S CA -0.497 57.797 58.200 0.158 0.000 1.012 174 S CB 1.225 64.498 63.200 0.122 0.000 1.044 174 S HN 0.561 nan 8.310 nan 0.000 0.485 175 I N 2.788 123.395 120.570 0.060 0.000 2.569 175 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 175 I C -1.394 174.746 176.117 0.038 0.000 1.088 175 I CA -0.654 60.675 61.300 0.049 0.000 1.047 175 I CB 2.347 40.382 38.000 0.057 0.000 1.237 175 I HN 0.594 nan 8.210 nan 0.000 0.421 176 D N 4.940 125.356 120.400 0.026 0.000 2.381 176 D HA 0.751 5.391 4.640 -0.000 0.000 0.235 176 D C -0.889 175.430 176.300 0.031 0.000 1.068 176 D CA -0.039 53.974 54.000 0.022 0.000 0.832 176 D CB 1.476 42.278 40.800 0.003 0.000 1.101 176 D HN 0.706 nan 8.370 nan 0.000 0.515 177 A N 2.534 125.386 122.820 0.053 0.000 2.556 177 A HA 0.684 5.004 4.320 -0.000 0.000 0.294 177 A C -1.506 176.125 177.584 0.078 0.000 1.091 177 A CA -0.669 51.395 52.037 0.045 0.000 0.704 177 A CB 1.781 20.789 19.000 0.012 0.000 1.300 177 A HN 0.379 nan 8.150 nan 0.000 0.406 178 V N 2.672 122.597 119.914 0.018 0.000 2.448 178 V HA 0.386 4.506 4.120 -0.000 0.000 0.295 178 V C -0.625 175.432 176.094 -0.061 0.000 1.025 178 V CA -0.444 61.839 62.300 -0.027 0.000 0.859 178 V CB 1.343 33.081 31.823 -0.141 0.000 0.988 178 V HN 0.883 nan 8.190 nan 0.000 0.431 179 H N 4.699 123.693 119.070 -0.127 0.000 2.488 179 H HA 0.252 4.808 4.556 0.000 0.000 0.322 179 H C -0.446 174.791 175.328 -0.152 0.000 1.078 179 H CA -0.269 55.759 56.048 -0.034 0.000 1.260 179 H CB 1.734 31.504 29.762 0.014 0.000 1.425 179 H HN 0.643 nan 8.280 nan 0.000 0.471 180 Y N 0.883 121.242 120.300 0.099 0.000 2.583 180 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 180 Y C 2.542 178.458 175.900 0.028 0.000 1.157 180 Y CA 0.258 58.389 58.100 0.052 0.000 1.315 180 Y CB -0.182 38.295 38.460 0.029 0.000 1.021 180 Y HN 0.673 nan 8.280 nan 0.000 0.536 181 C N -3.273 116.107 119.300 0.133 0.000 2.448 181 C HA 0.034 4.494 4.460 -0.000 0.000 0.280 181 C C 2.087 177.033 174.990 -0.073 0.000 1.398 181 C CA 0.263 59.263 59.018 -0.030 0.000 1.774 181 C CB -1.253 26.522 27.740 0.058 0.000 1.888 181 C HN 0.261 nan 8.230 nan 0.000 0.519 182 V N 0.790 120.696 119.914 -0.014 0.000 2.795 182 V HA 0.017 4.137 4.120 -0.000 0.000 0.243 182 V C 2.793 178.848 176.094 -0.064 0.000 1.069 182 V CA 1.777 64.050 62.300 -0.045 0.000 1.089 182 V CB -0.551 31.243 31.823 -0.049 0.000 0.756 182 V HN 0.560 nan 8.190 nan 0.000 0.471 183 K N 0.918 121.255 120.400 -0.105 0.000 2.067 183 K HA 0.092 4.412 4.320 -0.000 0.000 0.203 183 K C 1.613 178.194 176.600 -0.032 0.000 1.048 183 K CA 1.271 57.477 56.287 -0.135 0.000 0.954 183 K CB -0.051 32.222 32.500 -0.377 0.000 0.737 183 K HN 0.385 nan 8.250 nan 0.000 0.444 184 A N 1.027 123.877 122.820 0.050 0.000 2.500 184 A HA 0.252 4.572 4.320 -0.000 0.000 0.267 184 A C 0.134 177.745 177.584 0.045 0.000 1.290 184 A CA -0.409 51.688 52.037 0.100 0.000 0.928 184 A CB 0.101 19.234 19.000 0.222 0.000 1.066 184 A HN 0.192 nan 8.150 nan 0.000 0.516 185 R N -2.515 117.984 120.500 -0.001 0.000 2.716 185 R HA 0.480 4.820 4.340 -0.000 0.000 0.271 185 R C 0.895 177.164 176.300 -0.052 0.000 1.028 185 R CA 0.160 56.238 56.100 -0.038 0.000 0.883 185 R CB 0.881 31.124 30.300 -0.095 0.000 1.250 185 R HN 0.776 nan 8.270 nan 0.000 0.465 186 G N 2.396 111.167 108.800 -0.047 0.000 2.672 186 G HA2 -0.417 3.543 3.960 -0.000 0.000 0.332 186 G HA3 -0.417 3.543 3.960 -0.000 0.000 0.332 186 G C 0.698 175.586 174.900 -0.020 0.000 1.213 186 G CA 0.864 45.946 45.100 -0.031 0.000 0.980 186 G HN 0.597 nan 8.290 nan 0.000 0.548 187 I N 2.098 122.655 120.570 -0.021 0.000 2.567 187 I HA 0.065 4.235 4.170 -0.000 0.000 0.257 187 I C 1.767 177.873 176.117 -0.019 0.000 1.184 187 I CA 1.934 63.224 61.300 -0.018 0.000 1.451 187 I CB -0.319 37.669 38.000 -0.020 0.000 1.089 187 I HN 0.534 nan 8.210 nan 0.000 0.441 188 R N 1.127 121.613 120.500 -0.024 0.000 3.525 188 R HA -0.214 4.126 4.340 -0.000 0.000 0.276 188 R C -0.183 176.102 176.300 -0.025 0.000 1.116 188 R CA 0.757 56.845 56.100 -0.020 0.000 0.745 188 R CB -2.351 27.944 30.300 -0.008 0.000 1.185 188 R HN 0.494 nan 8.270 nan 0.000 0.454 189 D N 0.137 120.516 120.400 -0.036 0.000 2.382 189 D HA 0.148 4.788 4.640 -0.000 0.000 0.259 189 D C 0.801 177.071 176.300 -0.050 0.000 1.224 189 D CA 0.750 54.727 54.000 -0.037 0.000 0.894 189 D CB 0.868 41.643 40.800 -0.041 0.000 1.127 189 D HN 0.408 nan 8.370 nan 0.000 0.487 190 A N 2.880 125.679 122.820 -0.036 0.000 2.345 190 A HA 0.061 4.381 4.320 -0.000 0.000 0.225 190 A C 1.394 178.954 177.584 -0.040 0.000 1.243 190 A CA 0.455 52.468 52.037 -0.040 0.000 0.875 190 A CB 0.104 19.095 19.000 -0.015 0.000 0.929 190 A HN 0.599 nan 8.150 nan 0.000 0.502 191 T N -3.270 111.262 114.554 -0.037 0.000 3.041 191 T HA 0.203 4.553 4.350 -0.000 0.000 0.276 191 T C 0.814 175.495 174.700 -0.031 0.000 0.948 191 T CA 0.530 62.613 62.100 -0.029 0.000 0.885 191 T CB -0.556 68.301 68.868 -0.017 0.000 1.175 191 T HN 0.473 nan 8.240 nan 0.000 0.529 192 S N 1.318 116.994 115.700 -0.040 0.000 2.592 192 S HA 0.768 5.238 4.470 -0.000 0.000 0.271 192 S C -0.131 174.449 174.600 -0.034 0.000 1.326 192 S CA -0.307 57.873 58.200 -0.035 0.000 1.024 192 S CB 1.162 64.340 63.200 -0.037 0.000 0.921 192 S HN 0.967 nan 8.310 nan 0.000 0.527 193 A N 2.115 124.925 122.820 -0.017 0.000 2.488 193 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 193 A C -0.292 177.299 177.584 0.012 0.000 1.044 193 A CA -0.905 51.134 52.037 0.003 0.000 0.693 193 A CB 1.353 20.354 19.000 0.002 0.000 1.272 193 A HN 0.842 nan 8.150 nan 0.000 0.402 194 T N 1.969 116.549 114.554 0.044 0.000 2.799 194 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 194 T C -0.197 174.531 174.700 0.047 0.000 0.973 194 T CA -0.162 61.960 62.100 0.036 0.000 1.035 194 T CB 1.122 70.013 68.868 0.039 0.000 0.932 194 T HN 0.547 nan 8.240 nan 0.000 0.469 195 T N 3.336 117.905 114.554 0.025 0.000 2.833 195 T HA 0.541 4.891 4.350 -0.000 0.000 0.297 195 T C 0.212 174.929 174.700 0.029 0.000 1.015 195 T CA -0.850 61.263 62.100 0.023 0.000 0.963 195 T CB 0.821 69.689 68.868 0.001 0.000 0.955 195 T HN 0.768 nan 8.240 nan 0.000 0.449 196 T N 0.193 114.773 114.554 0.043 0.000 2.855 196 T HA 0.805 5.155 4.350 -0.000 0.000 0.281 196 T C -0.084 174.652 174.700 0.059 0.000 1.007 196 T CA -0.920 61.208 62.100 0.047 0.000 1.009 196 T CB 1.610 70.509 68.868 0.053 0.000 0.983 196 T HN 0.575 nan 8.240 nan 0.000 0.455 197 T N -0.950 113.644 114.554 0.066 0.000 2.971 197 T HA 0.641 4.991 4.350 -0.000 0.000 0.304 197 T C -0.848 173.899 174.700 0.079 0.000 1.038 197 T CA -0.767 61.393 62.100 0.100 0.000 1.007 197 T CB 1.543 70.496 68.868 0.142 0.000 1.055 197 T HN 0.530 nan 8.240 nan 0.000 0.451 198 S N 3.082 118.819 115.700 0.061 0.000 2.596 198 S HA 0.589 5.059 4.470 -0.000 0.000 0.318 198 S C -0.467 174.131 174.600 -0.004 0.000 1.097 198 S CA -0.801 57.414 58.200 0.026 0.000 1.080 198 S CB 0.416 63.618 63.200 0.004 0.000 0.991 198 S HN 0.666 nan 8.310 nan 0.000 0.471 199 L N 2.891 124.128 121.223 0.024 0.000 2.307 199 L HA 0.816 5.156 4.340 -0.000 0.000 0.284 199 L C 0.609 177.517 176.870 0.063 0.000 1.023 199 L CA -0.614 54.246 54.840 0.033 0.000 0.810 199 L CB 1.698 43.818 42.059 0.101 0.000 1.231 199 L HN 0.722 nan 8.230 nan 0.000 0.423 200 G N 0.601 109.462 108.800 0.102 0.000 2.533 200 G HA2 0.634 4.594 3.960 -0.000 0.000 0.304 200 G HA3 0.634 4.594 3.960 -0.000 0.000 0.304 200 G C -0.040 174.944 174.900 0.141 0.000 1.263 200 G CA -0.096 45.065 45.100 0.101 0.000 0.964 200 G HN 0.909 nan 8.290 nan 0.000 0.479 201 G N -0.385 108.456 108.800 0.068 0.000 2.581 201 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.291 201 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.291 201 G C 1.320 176.204 174.900 -0.027 0.000 1.277 201 G CA 0.312 45.425 45.100 0.020 0.000 0.959 201 G HN 1.273 nan 8.290 nan 0.000 0.554 202 L N -0.705 120.435 121.223 -0.137 0.000 2.270 202 L HA -0.086 4.254 4.340 -0.000 0.000 0.217 202 L C 2.692 179.435 176.870 -0.213 0.000 1.107 202 L CA 1.494 56.207 54.840 -0.212 0.000 0.772 202 L CB -0.534 41.331 42.059 -0.325 0.000 0.902 202 L HN 0.384 nan 8.230 nan 0.000 0.439 203 F N 0.109 120.035 119.950 -0.040 0.000 2.771 203 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 203 F C 2.287 178.076 175.800 -0.019 0.000 1.177 203 F CA 0.991 58.960 58.000 -0.052 0.000 1.450 203 F CB -0.348 38.565 39.000 -0.146 0.000 1.114 203 F HN 0.065 nan 8.300 nan 0.000 0.587 204 K N -0.649 119.818 120.400 0.111 0.000 2.418 204 K HA -0.008 4.312 4.320 -0.000 0.000 0.208 204 K C 2.307 178.923 176.600 0.026 0.000 1.261 204 K CA 0.884 57.216 56.287 0.075 0.000 0.874 204 K CB -0.161 32.377 32.500 0.063 0.000 1.451 204 K HN 0.064 nan 8.250 nan 0.000 0.466 205 S N 0.226 115.925 115.700 -0.000 0.000 2.355 205 S HA -0.039 4.431 4.470 -0.000 0.000 0.222 205 S C 1.189 175.764 174.600 -0.041 0.000 1.031 205 S CA 0.783 58.971 58.200 -0.020 0.000 0.993 205 S CB -0.313 62.871 63.200 -0.027 0.000 0.859 205 S HN 0.160 nan 8.310 nan 0.000 0.453 206 S N 1.365 117.027 115.700 -0.063 0.000 2.405 206 S HA 0.249 4.719 4.470 -0.000 0.000 0.291 206 S C 0.886 175.431 174.600 -0.093 0.000 1.137 206 S CA -0.520 57.632 58.200 -0.081 0.000 1.061 206 S CB 0.903 64.037 63.200 -0.110 0.000 1.001 206 S HN 0.506 nan 8.310 nan 0.000 0.507 207 Q N 5.114 124.845 119.800 -0.116 0.000 2.112 207 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 207 Q C 1.780 177.617 176.000 -0.272 0.000 0.987 207 Q CA 2.572 58.242 55.803 -0.220 0.000 0.858 207 Q CB -0.402 28.224 28.738 -0.187 0.000 0.905 207 Q HN 0.869 nan 8.270 nan 0.000 0.420 208 N N -1.375 117.243 118.700 -0.137 0.000 2.025 208 N HA -0.140 4.600 4.740 -0.000 0.000 0.194 208 N C 1.465 176.966 175.510 -0.015 0.000 1.044 208 N CA 2.425 55.435 53.050 -0.067 0.000 0.851 208 N CB -0.677 37.786 38.487 -0.040 0.000 1.036 208 N HN 0.279 nan 8.380 nan 0.000 0.422 209 T N 0.298 114.831 114.554 -0.036 0.000 2.788 209 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 209 T C 1.835 176.619 174.700 0.140 0.000 1.044 209 T CA 0.944 63.037 62.100 -0.011 0.000 1.139 209 T CB -0.290 68.461 68.868 -0.196 0.000 0.867 209 T HN 0.288 nan 8.240 nan 0.000 0.454 210 R N 0.216 120.777 120.500 0.101 0.000 2.103 210 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 210 R C 2.163 178.682 176.300 0.365 0.000 1.142 210 R CA 1.814 58.052 56.100 0.231 0.000 0.960 210 R CB -0.296 30.053 30.300 0.082 0.000 0.858 210 R HN 0.635 nan 8.270 nan 0.000 0.439 211 H N -0.789 118.381 119.070 0.168 0.000 2.403 211 H HA -0.011 4.545 4.556 -0.000 0.000 0.298 211 H C 1.926 177.344 175.328 0.149 0.000 1.059 211 H CA 0.805 56.933 56.048 0.134 0.000 1.363 211 H CB 0.186 29.997 29.762 0.081 0.000 1.410 211 H HN 0.378 nan 8.280 nan 0.000 0.528 212 E N 0.360 120.737 120.200 0.294 0.000 2.147 212 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 212 E C 1.604 178.374 176.600 0.283 0.000 1.005 212 E CA 1.276 57.819 56.400 0.239 0.000 0.810 212 E CB -0.045 29.782 29.700 0.212 0.000 0.736 212 E HN 0.333 nan 8.360 nan 0.000 0.460 213 F N 0.896 120.969 119.950 0.204 0.000 2.049 213 F HA -0.064 4.463 4.527 -0.000 0.000 0.288 213 F C 1.984 177.841 175.800 0.095 0.000 1.141 213 F CA 1.043 59.136 58.000 0.155 0.000 1.165 213 F CB -0.625 38.473 39.000 0.162 0.000 1.012 213 F HN -0.140 nan 8.300 nan 0.000 0.475 214 L N 0.668 121.895 121.223 0.006 0.000 2.103 214 L HA -0.328 4.012 4.340 -0.000 0.000 0.215 214 L C 2.767 179.531 176.870 -0.176 0.000 1.080 214 L CA 2.015 56.761 54.840 -0.156 0.000 0.764 214 L CB -0.926 41.178 42.059 0.074 0.000 0.890 214 L HN 0.279 nan 8.230 nan 0.000 0.435 215 R N 0.798 121.256 120.500 -0.071 0.000 2.070 215 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 215 R C 1.924 178.167 176.300 -0.096 0.000 1.138 215 R CA 1.558 57.615 56.100 -0.071 0.000 0.936 215 R CB -0.279 30.018 30.300 -0.004 0.000 0.839 215 R HN 0.318 nan 8.270 nan 0.000 0.429 216 A N 1.384 124.175 122.820 -0.049 0.000 2.236 216 A HA 0.201 4.521 4.320 -0.000 0.000 0.214 216 A C 0.320 177.842 177.584 -0.104 0.000 1.287 216 A CA -0.032 52.035 52.037 0.050 0.000 0.909 216 A CB -0.193 18.884 19.000 0.128 0.000 0.839 216 A HN 0.134 nan 8.150 nan 0.000 0.486 217 V N -0.334 119.370 119.914 -0.350 0.000 3.109 217 V HA 0.472 4.592 4.120 -0.000 0.000 0.317 217 V C 0.822 176.608 176.094 -0.513 0.000 1.074 217 V CA -1.044 60.993 62.300 -0.438 0.000 1.033 217 V CB 1.065 32.572 31.823 -0.527 0.000 1.111 217 V HN 0.655 nan 8.190 nan 0.000 0.458 218 R N 2.354 122.637 120.500 -0.362 0.000 2.127 218 R HA -0.143 4.197 4.340 -0.000 0.000 0.352 218 R C -1.214 174.826 176.300 -0.433 0.000 1.151 218 R CA 0.495 56.425 56.100 -0.284 0.000 0.994 218 R CB -1.494 28.679 30.300 -0.212 0.000 2.901 218 R HN 0.957 nan 8.270 nan 0.000 0.493 219 H N 2.060 121.128 119.070 -0.004 0.000 2.894 219 H HA 0.489 5.045 4.556 -0.000 0.000 0.368 219 H C -0.569 174.805 175.328 0.076 0.000 1.181 219 H CA -0.514 55.551 56.048 0.030 0.000 1.146 219 H CB 1.808 31.578 29.762 0.012 0.000 1.839 219 H HN 0.491 nan 8.280 nan 0.000 0.557 220 H N 2.205 121.362 119.070 0.146 0.000 3.078 220 H HA 0.187 4.743 4.556 -0.000 0.000 0.319 220 H C -0.450 174.908 175.328 0.050 0.000 0.995 220 H CA -0.431 55.659 56.048 0.070 0.000 1.417 220 H CB 0.145 29.935 29.762 0.046 0.000 1.598 220 H HN 0.784 nan 8.280 nan 0.000 0.515 221 N N 0.000 118.750 118.700 0.084 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.102 53.050 0.086 0.000 0.885 221 N CB 0.000 38.593 38.487 0.176 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667