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 1g60_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEINKIHQM NCFDFLDQVE NKSVQLAVID PPYNLSKADW DSFDSHNEFL DATA SEQUENCE AFTYRWIDKV LDKLDKDGSL YIFNTPFNCA FICQYLVSKG MIFQNWITWD DATA SEQUENCE KRDGMGSAKR RFSTGQETIL FFSKSKNHTF NYDEVRVPYE STDRIKHASE DATA SEQUENCE KGILKNGKRW FPNPNGRLCG EVWHFSXXXX XXXXXXXXXX XXXXTPKPRD DATA SEQUENCE LIERIIRASS NPNDLVLDCF MGSGTTAIVA KKLGRNFIGC DMNAEYVNQA DATA SEQUENCE NFVLNQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 L N 2.817 123.999 121.223 -0.068 0.000 2.380 2 L HA 0.399 4.739 4.340 0.001 0.000 0.273 2 L C 0.345 177.218 176.870 0.005 0.000 1.138 2 L CA 0.766 55.565 54.840 -0.069 0.000 0.832 2 L CB 1.234 43.242 42.059 -0.086 0.000 1.124 2 L HN 0.881 nan 8.230 nan 0.000 0.454 3 E N 4.952 125.180 120.200 0.047 0.000 2.366 3 E HA 0.185 4.535 4.350 0.001 0.000 0.266 3 E C -0.322 176.382 176.600 0.175 0.000 1.015 3 E CA -0.379 56.092 56.400 0.117 0.000 0.906 3 E CB 0.506 30.299 29.700 0.155 0.000 0.979 3 E HN 0.569 nan 8.360 nan 0.000 0.443 4 I N 1.424 122.001 120.570 0.012 0.000 2.970 4 I HA 0.296 4.466 4.170 0.001 0.000 0.310 4 I C 0.024 175.966 176.117 -0.291 0.000 1.010 4 I CA -0.961 60.273 61.300 -0.109 0.000 1.228 4 I CB 0.847 38.772 38.000 -0.125 0.000 1.433 4 I HN 0.578 nan 8.210 nan 0.000 0.573 5 N N 1.228 119.499 118.700 -0.715 0.000 2.747 5 N HA -0.188 4.552 4.740 0.001 0.000 0.249 5 N C -0.986 174.148 175.510 -0.626 0.000 1.107 5 N CA 0.956 53.319 53.050 -1.146 0.000 0.707 5 N CB -1.022 37.120 38.487 -0.575 0.000 1.054 5 N HN 0.709 nan 8.380 nan 0.000 0.555 6 K N -0.048 120.100 120.400 -0.420 0.000 2.543 6 K HA 0.427 4.747 4.320 0.001 0.000 0.255 6 K C -0.343 176.097 176.600 -0.266 0.000 0.934 6 K CA -0.572 55.625 56.287 -0.149 0.000 0.810 6 K CB 1.955 34.378 32.500 -0.128 0.000 1.315 6 K HN -0.024 nan 8.250 nan 0.000 0.433 7 I N 3.991 124.507 120.570 -0.090 0.000 2.416 7 I HA 0.128 4.298 4.170 0.001 0.000 0.288 7 I C 0.186 176.122 176.117 -0.302 0.000 1.051 7 I CA -0.396 60.796 61.300 -0.179 0.000 1.375 7 I CB 0.377 38.332 38.000 -0.075 0.000 1.407 7 I HN 0.331 nan 8.210 nan 0.000 0.516 8 H N 5.590 124.675 119.070 0.024 0.000 2.472 8 H HA 0.184 4.740 4.556 0.001 0.000 0.335 8 H C -0.376 174.944 175.328 -0.013 0.000 1.136 8 H CA -0.506 55.561 56.048 0.031 0.000 1.264 8 H CB 1.456 31.278 29.762 0.101 0.000 1.486 8 H HN 0.531 nan 8.280 nan 0.000 0.517 9 Q N 3.459 123.344 119.800 0.141 0.000 2.553 9 Q HA 0.312 4.652 4.340 0.001 0.000 0.221 9 Q C -1.091 174.948 176.000 0.065 0.000 1.219 9 Q CA -0.159 55.682 55.803 0.063 0.000 0.955 9 Q CB -0.181 28.587 28.738 0.049 0.000 1.399 9 Q HN 0.520 nan 8.270 nan 0.000 0.551 10 M N 1.922 121.550 119.600 0.047 0.000 2.531 10 M HA 0.274 4.755 4.480 0.001 0.000 0.286 10 M C -0.727 175.589 176.300 0.026 0.000 1.232 10 M CA -0.982 54.358 55.300 0.066 0.000 0.877 10 M CB 2.035 34.720 32.600 0.142 0.000 1.726 10 M HN 0.397 nan 8.290 nan 0.000 0.463 11 N N 0.220 118.961 118.700 0.070 0.000 2.479 11 N HA 0.076 4.817 4.740 0.001 0.000 0.257 11 N C 1.063 176.581 175.510 0.013 0.000 1.232 11 N CA -0.232 52.865 53.050 0.078 0.000 0.920 11 N CB 1.011 39.602 38.487 0.174 0.000 1.105 11 N HN 0.825 nan 8.380 nan 0.000 0.444 12 C N 2.294 121.488 119.300 -0.177 0.000 2.411 12 C HA -0.066 4.395 4.460 0.001 0.000 0.279 12 C C 2.120 176.988 174.990 -0.202 0.000 1.288 12 C CA 0.316 59.107 59.018 -0.378 0.000 1.764 12 C CB -1.783 25.411 27.740 -0.909 0.000 1.974 12 C HN 0.765 nan 8.230 nan 0.000 0.498 13 F N 2.072 122.098 119.950 0.127 0.000 2.206 13 F HA 0.024 4.551 4.527 0.001 0.000 0.298 13 F C 2.333 178.193 175.800 0.100 0.000 1.090 13 F CA 1.788 59.863 58.000 0.124 0.000 1.323 13 F CB -0.806 38.277 39.000 0.138 0.000 1.028 13 F HN 0.153 nan 8.300 nan 0.000 0.492 14 D N -0.110 120.450 120.400 0.267 0.000 2.097 14 D HA -0.203 4.437 4.640 0.001 0.000 0.195 14 D C 2.101 178.481 176.300 0.133 0.000 0.989 14 D CA 1.161 55.263 54.000 0.171 0.000 0.827 14 D CB -0.820 40.069 40.800 0.149 0.000 0.966 14 D HN 0.238 nan 8.370 nan 0.000 0.456 15 F N 1.551 121.504 119.950 0.005 0.000 2.069 15 F HA -0.166 4.361 4.527 0.000 0.000 0.298 15 F C 2.144 177.939 175.800 -0.009 0.000 1.113 15 F CA 1.279 59.268 58.000 -0.019 0.000 1.214 15 F CB -0.478 38.485 39.000 -0.061 0.000 0.978 15 F HN -0.129 nan 8.300 nan 0.000 0.474 16 L N 0.201 121.380 121.223 -0.073 0.000 2.079 16 L HA -0.246 4.095 4.340 0.001 0.000 0.210 16 L C 1.982 178.769 176.870 -0.139 0.000 1.081 16 L CA 1.522 56.264 54.840 -0.164 0.000 0.752 16 L CB -0.882 41.214 42.059 0.061 0.000 0.896 16 L HN 0.116 nan 8.230 nan 0.000 0.433 17 D N -0.646 119.730 120.400 -0.039 0.000 2.310 17 D HA -0.137 4.503 4.640 0.001 0.000 0.212 17 D C 2.140 178.391 176.300 -0.082 0.000 0.965 17 D CA 0.756 54.741 54.000 -0.025 0.000 0.879 17 D CB 0.010 40.828 40.800 0.031 0.000 0.921 17 D HN 0.344 nan 8.370 nan 0.000 0.510 18 Q N -0.101 119.604 119.800 -0.158 0.000 2.392 18 Q HA 0.094 4.435 4.340 0.001 0.000 0.203 18 Q C 0.262 176.124 176.000 -0.229 0.000 0.917 18 Q CA 0.063 55.762 55.803 -0.175 0.000 0.939 18 Q CB 0.898 29.534 28.738 -0.170 0.000 1.063 18 Q HN 0.138 nan 8.270 nan 0.000 0.516 19 V N 2.144 121.873 119.914 -0.308 0.000 2.583 19 V HA 0.067 4.188 4.120 0.001 0.000 0.287 19 V C 0.494 176.510 176.094 -0.130 0.000 1.051 19 V CA -0.506 61.636 62.300 -0.264 0.000 1.010 19 V CB 1.264 32.887 31.823 -0.334 0.000 0.988 19 V HN 0.168 nan 8.190 nan 0.000 0.478 20 E N 4.291 124.438 120.200 -0.088 0.000 2.376 20 E HA 0.037 4.387 4.350 0.001 0.000 0.266 20 E C 0.024 176.606 176.600 -0.029 0.000 1.009 20 E CA -0.544 55.827 56.400 -0.048 0.000 0.902 20 E CB 0.419 30.099 29.700 -0.033 0.000 0.972 20 E HN 0.668 nan 8.360 nan 0.000 0.439 21 N N 3.663 122.353 118.700 -0.017 0.000 2.441 21 N HA -0.058 4.683 4.740 0.001 0.000 0.251 21 N C -0.320 175.195 175.510 0.008 0.000 1.242 21 N CA 0.483 53.532 53.050 -0.001 0.000 0.898 21 N CB 0.459 38.947 38.487 0.003 0.000 1.100 21 N HN 0.538 nan 8.380 nan 0.000 0.443 22 K N -1.302 119.110 120.400 0.020 0.000 3.088 22 K HA -0.192 4.128 4.320 0.001 0.000 0.273 22 K C 0.432 177.049 176.600 0.028 0.000 1.111 22 K CA 0.990 57.294 56.287 0.028 0.000 0.803 22 K CB -1.772 30.742 32.500 0.023 0.000 1.226 22 K HN 0.718 nan 8.250 nan 0.000 0.485 23 S N -1.482 114.233 115.700 0.025 0.000 2.511 23 S HA 0.168 4.639 4.470 0.001 0.000 0.214 23 S C 0.663 175.287 174.600 0.040 0.000 0.997 23 S CA -0.301 57.913 58.200 0.024 0.000 0.908 23 S CB 0.671 63.876 63.200 0.008 0.000 0.803 23 S HN 0.075 nan 8.310 nan 0.000 0.504 24 V N 2.254 122.201 119.914 0.056 0.000 2.472 24 V HA 0.406 4.527 4.120 0.001 0.000 0.290 24 V C 0.457 176.606 176.094 0.092 0.000 1.037 24 V CA -0.471 61.875 62.300 0.078 0.000 0.908 24 V CB 1.736 33.615 31.823 0.094 0.000 0.985 24 V HN 0.188 nan 8.190 nan 0.000 0.454 25 Q N 2.460 122.318 119.800 0.097 0.000 2.339 25 Q HA 0.338 4.679 4.340 0.001 0.000 0.205 25 Q C -0.199 175.888 176.000 0.145 0.000 0.925 25 Q CA 0.502 56.372 55.803 0.111 0.000 0.898 25 Q CB 0.461 29.255 28.738 0.093 0.000 1.013 25 Q HN 0.584 nan 8.270 nan 0.000 0.504 26 L N -0.596 120.714 121.223 0.145 0.000 2.493 26 L HA 0.783 5.123 4.340 0.001 0.000 0.265 26 L C -1.963 175.014 176.870 0.178 0.000 0.954 26 L CA -0.868 54.081 54.840 0.181 0.000 0.844 26 L CB 1.847 43.996 42.059 0.149 0.000 1.302 26 L HN -0.109 nan 8.230 nan 0.000 0.405 27 A N 4.496 127.449 122.820 0.221 0.000 2.331 27 A HA 0.825 5.145 4.320 0.001 0.000 0.320 27 A C -1.373 176.357 177.584 0.243 0.000 1.138 27 A CA -0.533 51.628 52.037 0.207 0.000 0.790 27 A CB 1.584 20.714 19.000 0.217 0.000 1.206 27 A HN 0.601 nan 8.150 nan 0.000 0.470 28 V N 4.745 124.773 119.914 0.190 0.000 2.349 28 V HA 0.375 4.495 4.120 0.001 0.000 0.284 28 V C -0.823 175.410 176.094 0.231 0.000 1.014 28 V CA -0.360 62.069 62.300 0.214 0.000 0.826 28 V CB 0.940 32.829 31.823 0.109 0.000 1.009 28 V HN 0.700 nan 8.190 nan 0.000 0.431 29 I N 3.638 124.403 120.570 0.325 0.000 2.418 29 I HA 0.450 4.620 4.170 0.001 0.000 0.287 29 I C -0.529 175.841 176.117 0.422 0.000 1.008 29 I CA -0.523 60.938 61.300 0.269 0.000 1.104 29 I CB 1.822 39.938 38.000 0.192 0.000 1.264 29 I HN 0.549 nan 8.210 nan 0.000 0.438 30 D N 9.387 129.951 120.400 0.273 0.000 2.477 30 D HA 0.448 5.088 4.640 0.001 0.000 0.239 30 D C -2.530 173.814 176.300 0.072 0.000 1.102 30 D CA -1.612 52.519 54.000 0.217 0.000 0.901 30 D CB 1.558 42.267 40.800 -0.152 0.000 1.026 30 D HN 0.206 nan 8.370 nan 0.000 0.515 31 P HA 0.510 nan 4.420 nan 0.000 0.304 31 P C -2.816 174.529 177.300 0.075 0.000 1.310 31 P CA -1.877 60.973 63.100 -0.416 0.000 0.796 31 P CB 0.152 31.753 31.700 -0.166 0.000 1.297 32 P HA 0.020 nan 4.420 nan 0.000 0.267 32 P C -0.182 177.608 177.300 0.817 0.000 1.200 32 P CA 0.678 64.149 63.100 0.618 0.000 0.772 32 P CB -0.134 32.060 31.700 0.824 0.000 0.855 33 Y N 0.905 121.423 120.300 0.362 0.000 2.467 33 Y HA 0.164 4.715 4.550 0.001 0.000 0.250 33 Y C 1.012 176.796 175.900 -0.193 0.000 1.155 33 Y CA -0.452 57.754 58.100 0.175 0.000 1.249 33 Y CB -0.965 37.591 38.460 0.160 0.000 1.146 33 Y HN 0.366 nan 8.280 nan 0.000 0.524 34 N N 0.315 119.022 118.700 0.011 0.000 2.780 34 N HA -0.198 4.542 4.740 0.001 0.000 0.248 34 N C -0.228 175.255 175.510 -0.045 0.000 1.102 34 N CA 0.505 53.460 53.050 -0.158 0.000 0.697 34 N CB -1.388 36.576 38.487 -0.871 0.000 1.028 34 N HN 0.422 nan 8.380 nan 0.000 0.554 35 L N -0.677 120.558 121.223 0.022 0.000 2.728 35 L HA 0.257 4.597 4.340 0.001 0.000 0.238 35 L C 0.742 177.574 176.870 -0.063 0.000 1.143 35 L CA 0.318 55.154 54.840 -0.007 0.000 0.937 35 L CB -0.048 42.032 42.059 0.036 0.000 1.225 35 L HN 0.228 nan 8.230 nan 0.000 0.507 36 S N 0.149 115.794 115.700 -0.092 0.000 3.641 36 S HA -0.150 4.320 4.470 0.001 0.000 0.346 36 S C 1.260 175.726 174.600 -0.224 0.000 1.074 36 S CA 0.506 58.613 58.200 -0.156 0.000 1.026 36 S CB -0.939 62.198 63.200 -0.104 0.000 0.908 36 S HN 0.380 nan 8.310 nan 0.000 0.479 37 K N -0.170 120.051 120.400 -0.299 0.000 2.486 37 K HA 0.443 4.764 4.320 0.001 0.000 0.194 37 K C 0.835 177.166 176.600 -0.449 0.000 1.033 37 K CA 1.022 57.121 56.287 -0.313 0.000 1.004 37 K CB 0.081 32.422 32.500 -0.265 0.000 0.798 37 K HN 0.738 nan 8.250 nan 0.000 0.495 38 A N 0.858 123.274 122.820 -0.674 0.000 2.511 38 A HA 0.219 4.539 4.320 0.001 0.000 0.293 38 A C -0.050 177.119 177.584 -0.691 0.000 1.098 38 A CA -0.181 51.408 52.037 -0.747 0.000 0.643 38 A CB 0.391 18.685 19.000 -1.178 0.000 1.302 38 A HN 0.062 nan 8.150 nan 0.000 0.446 39 D N 0.200 120.305 120.400 -0.492 0.000 2.149 39 D HA -0.202 4.439 4.640 0.001 0.000 0.198 39 D C 1.456 177.568 176.300 -0.314 0.000 0.990 39 D CA 1.991 55.805 54.000 -0.310 0.000 0.839 39 D CB -0.467 40.245 40.800 -0.148 0.000 0.948 39 D HN 0.847 nan 8.370 nan 0.000 0.460 40 W N 0.745 121.958 121.300 -0.144 0.000 2.825 40 W HA 0.139 4.799 4.660 0.000 0.000 0.243 40 W C 0.285 176.667 176.519 -0.228 0.000 1.293 40 W CA 0.271 57.505 57.345 -0.184 0.000 1.403 40 W CB -0.441 28.983 29.460 -0.059 0.000 1.134 40 W HN -0.109 nan 8.180 nan 0.000 0.666 41 D N 0.926 121.058 120.400 -0.447 0.000 2.402 41 D HA 0.074 4.714 4.640 0.001 0.000 0.216 41 D C -0.396 175.801 176.300 -0.172 0.000 1.128 41 D CA 0.212 54.098 54.000 -0.190 0.000 0.833 41 D CB 0.335 40.793 40.800 -0.570 0.000 0.971 41 D HN -0.218 nan 8.370 nan 0.000 0.503 42 S N 0.161 115.605 115.700 -0.427 0.000 2.456 42 S HA 0.540 5.011 4.470 0.001 0.000 0.316 42 S C -0.688 173.592 174.600 -0.534 0.000 1.089 42 S CA -0.621 57.397 58.200 -0.302 0.000 1.101 42 S CB 0.819 63.869 63.200 -0.251 0.000 0.995 42 S HN 0.020 nan 8.310 nan 0.000 0.468 43 F N 0.819 120.754 119.950 -0.025 0.000 2.579 43 F HA 0.410 4.938 4.527 0.001 0.000 0.324 43 F C 1.162 176.969 175.800 0.011 0.000 1.058 43 F CA -1.078 56.931 58.000 0.014 0.000 0.944 43 F CB 1.139 40.195 39.000 0.092 0.000 1.245 43 F HN 0.377 nan 8.300 nan 0.000 0.477 44 D N 0.023 120.533 120.400 0.184 0.000 2.224 44 D HA -0.014 4.626 4.640 0.001 0.000 0.205 44 D C 0.493 176.864 176.300 0.118 0.000 0.965 44 D CA 1.205 55.270 54.000 0.108 0.000 0.852 44 D CB 0.202 41.050 40.800 0.079 0.000 0.947 44 D HN 0.428 nan 8.370 nan 0.000 0.494 45 S N -2.183 113.615 115.700 0.163 0.000 2.636 45 S HA 0.210 4.681 4.470 0.001 0.000 0.268 45 S C 0.407 175.106 174.600 0.166 0.000 1.159 45 S CA -0.734 57.547 58.200 0.136 0.000 0.815 45 S CB 1.897 65.157 63.200 0.099 0.000 1.130 45 S HN -0.036 nan 8.310 nan 0.000 0.471 46 H N 1.561 120.653 119.070 0.036 0.000 2.357 46 H HA -0.005 4.551 4.556 0.000 0.000 0.301 46 H C 1.906 177.220 175.328 -0.024 0.000 1.082 46 H CA 2.698 58.752 56.048 0.011 0.000 1.342 46 H CB -0.443 29.304 29.762 -0.025 0.000 1.389 46 H HN 0.753 nan 8.280 nan 0.000 0.511 47 N N 0.233 118.903 118.700 -0.050 0.000 2.104 47 N HA -0.210 4.531 4.740 0.001 0.000 0.190 47 N C 2.010 177.434 175.510 -0.144 0.000 1.024 47 N CA 1.733 54.700 53.050 -0.138 0.000 0.853 47 N CB -0.298 38.171 38.487 -0.030 0.000 1.008 47 N HN 0.608 nan 8.380 nan 0.000 0.424 48 E N -1.065 119.124 120.200 -0.019 0.000 2.077 48 E HA -0.240 4.111 4.350 0.001 0.000 0.193 48 E C 1.734 178.317 176.600 -0.029 0.000 0.989 48 E CA 1.036 57.463 56.400 0.046 0.000 0.800 48 E CB -0.360 29.448 29.700 0.179 0.000 0.746 48 E HN 0.519 nan 8.360 nan 0.000 0.452 49 F N 1.435 121.185 119.950 -0.334 0.000 2.095 49 F HA -0.176 4.352 4.527 0.001 0.000 0.298 49 F C 1.836 177.290 175.800 -0.577 0.000 1.104 49 F CA 1.500 59.027 58.000 -0.789 0.000 1.232 49 F CB -0.285 38.245 39.000 -0.784 0.000 0.987 49 F HN 0.012 nan 8.300 nan 0.000 0.475 50 L N -0.091 120.615 121.223 -0.861 0.000 2.056 50 L HA -0.142 4.198 4.340 0.001 0.000 0.207 50 L C 2.833 178.997 176.870 -1.177 0.000 1.078 50 L CA 1.067 55.150 54.840 -1.262 0.000 0.749 50 L CB -1.282 40.089 42.059 -1.146 0.000 0.901 50 L HN 0.262 nan 8.230 nan 0.000 0.433 51 A N 0.127 122.583 122.820 -0.606 0.000 1.902 51 A HA -0.277 4.043 4.320 0.001 0.000 0.217 51 A C 2.202 179.655 177.584 -0.217 0.000 1.181 51 A CA 1.637 53.472 52.037 -0.337 0.000 0.623 51 A CB -0.849 18.073 19.000 -0.129 0.000 0.818 51 A HN 0.443 nan 8.150 nan 0.000 0.443 52 F N 1.231 121.025 119.950 -0.259 0.000 2.102 52 F HA -0.171 4.356 4.527 0.000 0.000 0.298 52 F C 2.414 178.146 175.800 -0.114 0.000 1.105 52 F CA 2.355 60.360 58.000 0.008 0.000 1.239 52 F CB -0.588 38.531 39.000 0.198 0.000 0.991 52 F HN 0.197 nan 8.300 nan 0.000 0.474 53 T N 0.022 114.189 114.554 -0.646 0.000 2.708 53 T HA -0.238 4.113 4.350 0.001 0.000 0.266 53 T C 1.760 175.767 174.700 -1.157 0.000 1.037 53 T CA 1.985 63.417 62.100 -1.112 0.000 1.146 53 T CB -0.865 67.349 68.868 -1.089 0.000 0.865 53 T HN 0.461 nan 8.240 nan 0.000 0.435 54 Y N 0.819 120.587 120.300 -0.888 0.000 2.293 54 Y HA -0.066 4.485 4.550 0.000 0.000 0.291 54 Y C 2.936 178.559 175.900 -0.461 0.000 1.137 54 Y CA 0.426 58.008 58.100 -0.863 0.000 1.202 54 Y CB -0.124 37.683 38.460 -1.089 0.000 0.990 54 Y HN 0.056 nan 8.280 nan 0.000 0.537 55 R N 1.021 121.413 120.500 -0.179 0.000 2.066 55 R HA -0.176 4.165 4.340 0.001 0.000 0.232 55 R C 2.279 178.710 176.300 0.219 0.000 1.131 55 R CA 2.040 58.158 56.100 0.030 0.000 0.955 55 R CB -0.557 29.765 30.300 0.037 0.000 0.851 55 R HN 0.638 nan 8.270 nan 0.000 0.432 56 W N 0.046 121.444 121.300 0.163 0.000 2.418 56 W HA -0.060 4.602 4.660 0.002 0.000 0.292 56 W C 1.416 177.966 176.519 0.052 0.000 1.213 56 W CA 0.251 57.628 57.345 0.054 0.000 1.283 56 W CB -0.643 28.655 29.460 -0.270 0.000 1.119 56 W HN 0.019 nan 8.180 nan 0.000 0.542 57 I N 1.890 122.271 120.570 -0.315 0.000 2.163 57 I HA -0.324 3.847 4.170 0.001 0.000 0.243 57 I C 2.321 178.478 176.117 0.066 0.000 1.085 57 I CA 1.998 63.191 61.300 -0.179 0.000 1.347 57 I CB -0.702 37.075 38.000 -0.370 0.000 1.044 57 I HN -0.150 nan 8.210 nan 0.000 0.408 58 D N 1.042 121.489 120.400 0.078 0.000 2.133 58 D HA -0.200 4.440 4.640 0.001 0.000 0.195 58 D C 2.187 178.551 176.300 0.107 0.000 0.997 58 D CA 1.405 55.464 54.000 0.098 0.000 0.840 58 D CB -0.191 40.672 40.800 0.104 0.000 0.947 58 D HN 0.353 nan 8.370 nan 0.000 0.452 59 K N 0.195 120.688 120.400 0.154 0.000 2.025 59 K HA -0.037 4.283 4.320 0.001 0.000 0.207 59 K C 2.251 178.935 176.600 0.140 0.000 1.049 59 K CA 0.493 56.869 56.287 0.148 0.000 0.933 59 K CB -0.152 32.466 32.500 0.197 0.000 0.714 59 K HN -0.013 nan 8.250 nan 0.000 0.438 60 V N 2.376 122.410 119.914 0.201 0.000 2.332 60 V HA -0.262 3.858 4.120 0.001 0.000 0.248 60 V C 2.260 178.439 176.094 0.142 0.000 1.055 60 V CA 1.675 64.095 62.300 0.199 0.000 1.038 60 V CB -0.513 31.498 31.823 0.313 0.000 0.651 60 V HN 0.291 nan 8.190 nan 0.000 0.450 61 L N -0.284 121.007 121.223 0.114 0.000 2.079 61 L HA -0.203 4.137 4.340 0.001 0.000 0.210 61 L C 2.322 179.226 176.870 0.058 0.000 1.081 61 L CA 1.590 56.472 54.840 0.071 0.000 0.752 61 L CB -0.854 41.222 42.059 0.028 0.000 0.896 61 L HN 0.340 nan 8.230 nan 0.000 0.433 62 D N 0.018 120.451 120.400 0.055 0.000 2.218 62 D HA -0.133 4.508 4.640 0.001 0.000 0.204 62 D C 2.115 178.439 176.300 0.040 0.000 0.976 62 D CA 0.888 54.912 54.000 0.041 0.000 0.853 62 D CB -0.007 40.816 40.800 0.038 0.000 0.939 62 D HN 0.199 nan 8.370 nan 0.000 0.481 63 K N 0.165 120.596 120.400 0.052 0.000 2.228 63 K HA 0.075 4.395 4.320 0.001 0.000 0.202 63 K C 1.055 177.691 176.600 0.060 0.000 1.051 63 K CA 0.004 56.318 56.287 0.046 0.000 0.960 63 K CB -0.179 32.349 32.500 0.048 0.000 0.743 63 K HN 0.229 nan 8.250 nan 0.000 0.458 64 L N 3.236 124.504 121.223 0.076 0.000 2.456 64 L HA -0.027 4.313 4.340 0.001 0.000 0.272 64 L C 0.773 177.684 176.870 0.068 0.000 1.189 64 L CA -0.542 54.349 54.840 0.085 0.000 0.846 64 L CB 0.232 42.351 42.059 0.100 0.000 1.111 64 L HN 0.193 nan 8.230 nan 0.000 0.475 65 D N 2.115 122.558 120.400 0.072 0.000 2.380 65 D HA -0.021 4.619 4.640 0.001 0.000 0.254 65 D C 0.925 177.264 176.300 0.065 0.000 1.288 65 D CA -0.426 53.610 54.000 0.060 0.000 1.008 65 D CB 0.448 41.283 40.800 0.058 0.000 1.099 65 D HN 0.569 nan 8.370 nan 0.000 0.537 66 K N -1.069 119.365 120.400 0.056 0.000 2.209 66 K HA -0.140 4.180 4.320 0.001 0.000 0.204 66 K C -0.094 176.549 176.600 0.072 0.000 1.048 66 K CA 1.281 57.601 56.287 0.055 0.000 0.940 66 K CB -0.123 32.403 32.500 0.044 0.000 0.729 66 K HN 0.276 nan 8.250 nan 0.000 0.451 67 D N 1.154 121.609 120.400 0.091 0.000 2.501 67 D HA 0.131 4.772 4.640 0.001 0.000 0.224 67 D C 0.305 176.702 176.300 0.162 0.000 1.202 67 D CA -0.051 54.025 54.000 0.126 0.000 0.829 67 D CB 0.761 41.634 40.800 0.122 0.000 1.023 67 D HN 0.360 nan 8.370 nan 0.000 0.499 68 G N 0.240 109.124 108.800 0.140 0.000 2.636 68 G HA2 0.310 4.270 3.960 0.001 0.000 0.246 68 G HA3 0.310 4.270 3.960 0.001 0.000 0.246 68 G C 0.105 175.128 174.900 0.205 0.000 1.216 68 G CA -0.000 45.199 45.100 0.166 0.000 0.854 68 G HN 0.002 nan 8.290 nan 0.000 0.572 69 S N -0.985 114.869 115.700 0.258 0.000 2.568 69 S HA 0.642 5.112 4.470 0.001 0.000 0.302 69 S C -1.013 173.788 174.600 0.336 0.000 1.082 69 S CA -0.455 57.951 58.200 0.343 0.000 1.009 69 S CB 1.713 65.214 63.200 0.502 0.000 1.069 69 S HN 0.633 nan 8.310 nan 0.000 0.500 70 L N 2.488 123.916 121.223 0.342 0.000 2.436 70 L HA 0.637 4.977 4.340 0.001 0.000 0.268 70 L C -2.297 174.744 176.870 0.285 0.000 0.974 70 L CA -0.326 54.702 54.840 0.314 0.000 0.826 70 L CB 1.221 43.410 42.059 0.218 0.000 1.291 70 L HN 0.649 nan 8.230 nan 0.000 0.406 71 Y N 5.436 125.855 120.300 0.198 0.000 2.361 71 Y HA 0.704 5.255 4.550 0.001 0.000 0.337 71 Y C -0.463 175.499 175.900 0.104 0.000 0.965 71 Y CA -0.562 57.599 58.100 0.101 0.000 1.091 71 Y CB 1.984 40.429 38.460 -0.026 0.000 1.182 71 Y HN 0.428 nan 8.280 nan 0.000 0.450 72 I N 4.343 125.018 120.570 0.174 0.000 2.466 72 I HA 0.339 4.509 4.170 0.001 0.000 0.289 72 I C -1.076 175.107 176.117 0.110 0.000 1.026 72 I CA -0.629 60.827 61.300 0.259 0.000 1.078 72 I CB 1.437 39.628 38.000 0.317 0.000 1.249 72 I HN 0.395 nan 8.210 nan 0.000 0.429 73 F N 5.111 125.186 119.950 0.209 0.000 2.375 73 F HA 0.498 5.026 4.527 0.001 0.000 0.333 73 F C 0.715 176.486 175.800 -0.047 0.000 1.104 73 F CA 0.141 58.231 58.000 0.149 0.000 1.149 73 F CB 0.900 40.096 39.000 0.327 0.000 1.190 73 F HN 0.491 nan 8.300 nan 0.000 0.533 74 N N -1.144 117.465 118.700 -0.152 0.000 3.373 74 N HA 0.098 4.838 4.740 0.001 0.000 0.275 74 N C -1.425 173.764 175.510 -0.535 0.000 1.489 74 N CA -0.436 52.156 53.050 -0.763 0.000 0.872 74 N CB 1.573 39.935 38.487 -0.207 0.000 1.555 74 N HN 0.562 nan 8.380 nan 0.000 0.500 75 T N -0.768 113.570 114.554 -0.360 0.000 2.860 75 T HA 0.278 4.628 4.350 0.001 0.000 0.299 75 T C -1.867 172.916 174.700 0.137 0.000 1.045 75 T CA -0.829 61.286 62.100 0.024 0.000 1.071 75 T CB 1.103 70.064 68.868 0.154 0.000 0.985 75 T HN 0.229 nan 8.240 nan 0.000 0.537 76 P HA -0.093 nan 4.420 nan 0.000 0.215 76 P C 1.250 178.830 177.300 0.466 0.000 1.157 76 P CA 0.828 64.174 63.100 0.411 0.000 0.874 76 P CB -0.148 31.811 31.700 0.432 0.000 0.790 77 F N 0.660 120.770 119.950 0.266 0.000 2.095 77 F HA -0.212 4.316 4.527 0.001 0.000 0.298 77 F C 1.829 177.893 175.800 0.440 0.000 1.104 77 F CA 1.671 59.852 58.000 0.301 0.000 1.232 77 F CB -0.754 38.361 39.000 0.192 0.000 0.987 77 F HN -0.152 nan 8.300 nan 0.000 0.475 78 N N -0.313 118.644 118.700 0.428 0.000 2.244 78 N HA -0.158 4.582 4.740 0.001 0.000 0.183 78 N C 1.945 177.664 175.510 0.349 0.000 1.016 78 N CA 1.486 54.793 53.050 0.429 0.000 0.866 78 N CB -1.018 37.731 38.487 0.438 0.000 0.980 78 N HN 0.335 nan 8.380 nan 0.000 0.430 79 C N 0.803 120.245 119.300 0.237 0.000 2.432 79 C HA 0.095 4.556 4.460 0.001 0.000 0.280 79 C C 2.777 177.945 174.990 0.298 0.000 1.353 79 C CA 0.293 59.380 59.018 0.116 0.000 1.766 79 C CB -1.208 26.360 27.740 -0.286 0.000 1.924 79 C HN 0.450 nan 8.230 nan 0.000 0.509 80 A N 0.252 123.310 122.820 0.397 0.000 1.908 80 A HA -0.141 4.179 4.320 0.001 0.000 0.218 80 A C 1.782 179.374 177.584 0.013 0.000 1.181 80 A CA 1.629 53.789 52.037 0.205 0.000 0.627 80 A CB -0.730 18.219 19.000 -0.085 0.000 0.818 80 A HN 0.518 nan 8.150 nan 0.000 0.445 81 F N -0.301 119.693 119.950 0.073 0.000 2.163 81 F HA -0.013 4.514 4.527 -0.000 0.000 0.297 81 F C 2.131 178.032 175.800 0.169 0.000 1.094 81 F CA 1.187 59.252 58.000 0.109 0.000 1.290 81 F CB -0.394 38.673 39.000 0.111 0.000 1.017 81 F HN 0.092 nan 8.300 nan 0.000 0.483 82 I N -1.172 119.604 120.570 0.343 0.000 2.315 82 I HA -0.315 3.855 4.170 0.001 0.000 0.248 82 I C 2.641 178.819 176.117 0.102 0.000 1.117 82 I CA 0.876 62.305 61.300 0.214 0.000 1.404 82 I CB -0.496 37.580 38.000 0.127 0.000 1.071 82 I HN 0.328 nan 8.210 nan 0.000 0.419 83 C N 0.662 120.059 119.300 0.161 0.000 2.413 83 C HA -0.232 4.228 4.460 0.001 0.000 0.276 83 C C 2.975 178.049 174.990 0.140 0.000 1.236 83 C CA 1.758 60.917 59.018 0.234 0.000 1.735 83 C CB -0.963 27.037 27.740 0.434 0.000 2.031 83 C HN 0.570 nan 8.230 nan 0.000 0.474 84 Q N -1.668 118.181 119.800 0.081 0.000 2.124 84 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 84 Q C 2.072 178.045 176.000 -0.045 0.000 0.977 84 Q CA 2.033 57.840 55.803 0.006 0.000 0.850 84 Q CB -0.511 28.209 28.738 -0.030 0.000 0.901 84 Q HN 0.853 nan 8.270 nan 0.000 0.429 85 Y N 0.729 120.910 120.300 -0.199 0.000 2.145 85 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 85 Y C 1.732 177.417 175.900 -0.358 0.000 1.145 85 Y CA 1.643 59.503 58.100 -0.401 0.000 1.148 85 Y CB -0.176 37.810 38.460 -0.790 0.000 0.981 85 Y HN 0.110 nan 8.280 nan 0.000 0.507 86 L N -1.303 119.712 121.223 -0.347 0.000 2.083 86 L HA -0.230 4.111 4.340 0.001 0.000 0.209 86 L C 2.324 178.993 176.870 -0.335 0.000 1.083 86 L CA 1.089 55.611 54.840 -0.531 0.000 0.752 86 L CB -0.734 40.664 42.059 -1.102 0.000 0.899 86 L HN 0.097 nan 8.230 nan 0.000 0.433 87 V N -0.257 119.584 119.914 -0.120 0.000 2.407 87 V HA -0.268 3.852 4.120 0.001 0.000 0.248 87 V C 2.677 178.699 176.094 -0.121 0.000 1.055 87 V CA 1.985 64.292 62.300 0.012 0.000 1.049 87 V CB -0.562 31.292 31.823 0.051 0.000 0.662 87 V HN 0.656 nan 8.190 nan 0.000 0.455 88 S N -0.513 115.048 115.700 -0.232 0.000 2.423 88 S HA -0.131 4.340 4.470 0.001 0.000 0.231 88 S C 1.735 176.142 174.600 -0.321 0.000 1.014 88 S CA 0.756 58.796 58.200 -0.267 0.000 0.965 88 S CB -0.262 62.747 63.200 -0.318 0.000 0.785 88 S HN 0.457 nan 8.310 nan 0.000 0.495 89 K N 0.916 121.066 120.400 -0.418 0.000 2.487 89 K HA 0.243 4.563 4.320 0.001 0.000 0.192 89 K C 1.422 177.909 176.600 -0.188 0.000 1.027 89 K CA 0.628 56.705 56.287 -0.350 0.000 1.054 89 K CB -0.356 31.875 32.500 -0.448 0.000 0.824 89 K HN 0.639 nan 8.250 nan 0.000 0.510 90 G N 0.852 109.573 108.800 -0.132 0.000 2.175 90 G HA2 -0.222 3.738 3.960 0.001 0.000 0.244 90 G HA3 -0.222 3.738 3.960 0.001 0.000 0.244 90 G C 0.243 175.131 174.900 -0.019 0.000 0.982 90 G CA -0.105 44.957 45.100 -0.064 0.000 0.641 90 G HN 0.092 nan 8.290 nan 0.000 0.527 91 M N 0.793 120.390 119.600 -0.006 0.000 2.241 91 M HA 0.413 4.893 4.480 0.001 0.000 0.335 91 M C 0.658 177.096 176.300 0.229 0.000 1.122 91 M CA -0.367 54.993 55.300 0.100 0.000 1.164 91 M CB 0.526 33.167 32.600 0.069 0.000 1.459 91 M HN 0.007 nan 8.290 nan 0.000 0.461 92 I N 2.671 123.338 120.570 0.161 0.000 2.307 92 I HA 0.197 4.368 4.170 0.001 0.000 0.289 92 I C -0.225 175.729 176.117 -0.272 0.000 1.021 92 I CA -0.691 60.604 61.300 -0.009 0.000 1.224 92 I CB -0.189 37.739 38.000 -0.120 0.000 1.376 92 I HN 0.532 nan 8.210 nan 0.000 0.470 93 F N 6.931 126.502 119.950 -0.631 0.000 2.578 93 F HA 0.025 4.553 4.527 0.001 0.000 0.376 93 F C 1.220 176.480 175.800 -0.900 0.000 1.085 93 F CA 0.711 57.908 58.000 -1.339 0.000 1.260 93 F CB 0.681 39.133 39.000 -0.912 0.000 1.095 93 F HN 0.493 nan 8.300 nan 0.000 0.573 94 Q N 3.809 122.529 119.800 -1.800 0.000 2.581 94 Q HA 0.246 4.586 4.340 0.001 0.000 0.222 94 Q C -0.445 174.699 176.000 -1.427 0.000 0.904 94 Q CA 0.498 55.399 55.803 -1.504 0.000 0.923 94 Q CB 0.233 27.783 28.738 -1.980 0.000 1.117 94 Q HN 0.711 nan 8.270 nan 0.000 0.618 95 N N -0.880 116.962 118.700 -1.431 0.000 2.405 95 N HA 0.174 4.915 4.740 0.001 0.000 0.274 95 N C -1.896 173.403 175.510 -0.351 0.000 1.170 95 N CA -0.539 52.093 53.050 -0.697 0.000 0.848 95 N CB 2.199 40.616 38.487 -0.117 0.000 1.629 95 N HN 0.087 nan 8.380 nan 0.000 0.481 96 W N 4.510 125.777 121.300 -0.055 0.000 2.295 96 W HA 0.505 5.165 4.660 0.000 0.000 0.333 96 W C -1.455 175.044 176.519 -0.033 0.000 0.990 96 W CA -0.457 56.951 57.345 0.106 0.000 1.453 96 W CB 0.038 29.632 29.460 0.223 0.000 1.263 96 W HN 0.459 nan 8.180 nan 0.000 0.380 97 I N 5.087 125.545 120.570 -0.186 0.000 2.441 97 I HA 0.083 4.253 4.170 0.001 0.000 0.287 97 I C 0.660 176.629 176.117 -0.246 0.000 1.049 97 I CA 0.391 61.485 61.300 -0.343 0.000 1.381 97 I CB 1.275 38.822 38.000 -0.755 0.000 1.409 97 I HN 0.069 nan 8.210 nan 0.000 0.523 98 T N 5.889 120.373 114.554 -0.117 0.000 2.756 98 T HA 0.144 4.494 4.350 0.001 0.000 0.290 98 T C -0.826 173.951 174.700 0.128 0.000 0.985 98 T CA -0.270 61.874 62.100 0.075 0.000 0.955 98 T CB 0.364 69.335 68.868 0.171 0.000 0.930 98 T HN 0.410 nan 8.240 nan 0.000 0.451 99 W N 5.272 126.591 121.300 0.032 0.000 2.357 99 W HA 0.373 5.033 4.660 0.000 0.000 0.317 99 W C -0.522 176.098 176.519 0.168 0.000 1.101 99 W CA -1.723 55.722 57.345 0.166 0.000 1.380 99 W CB -0.050 29.581 29.460 0.286 0.000 1.266 99 W HN 0.472 nan 8.180 nan 0.000 0.419 100 D N 5.256 125.844 120.400 0.312 0.000 2.402 100 D HA 0.057 4.697 4.640 0.001 0.000 0.235 100 D C 1.060 177.426 176.300 0.110 0.000 1.226 100 D CA 0.285 54.391 54.000 0.177 0.000 0.918 100 D CB 0.793 41.741 40.800 0.247 0.000 1.043 100 D HN 0.461 nan 8.370 nan 0.000 0.506 101 K N 2.346 122.635 120.400 -0.185 0.000 2.211 101 K HA -0.033 4.287 4.320 0.001 0.000 0.203 101 K C 0.567 177.174 176.600 0.012 0.000 1.050 101 K CA 0.160 56.293 56.287 -0.257 0.000 0.945 101 K CB 0.039 32.213 32.500 -0.543 0.000 0.732 101 K HN 0.456 nan 8.250 nan 0.000 0.451 102 R N 1.868 122.398 120.500 0.050 0.000 3.502 102 R HA -0.169 4.172 4.340 0.001 0.000 0.266 102 R C -0.262 176.069 176.300 0.051 0.000 1.077 102 R CA 0.937 57.081 56.100 0.072 0.000 0.718 102 R CB -1.849 28.517 30.300 0.111 0.000 1.120 102 R HN 0.512 nan 8.270 nan 0.000 0.457 103 D N -1.150 119.261 120.400 0.017 0.000 2.403 103 D HA 0.210 4.850 4.640 0.001 0.000 0.278 103 D C 1.426 177.738 176.300 0.020 0.000 1.230 103 D CA 0.128 54.139 54.000 0.018 0.000 1.062 103 D CB -0.062 40.732 40.800 -0.011 0.000 1.119 103 D HN 0.006 nan 8.370 nan 0.000 0.557 104 G N -1.777 107.033 108.800 0.017 0.000 3.088 104 G HA2 0.116 4.076 3.960 0.001 0.000 0.217 104 G HA3 0.116 4.076 3.960 0.001 0.000 0.217 104 G C 0.758 175.665 174.900 0.013 0.000 1.159 104 G CA -0.109 45.002 45.100 0.018 0.000 0.760 104 G HN 0.204 nan 8.290 nan 0.000 0.550 105 M N -0.871 118.733 119.600 0.007 0.000 2.310 105 M HA 0.514 4.994 4.480 0.001 0.000 0.241 105 M C 1.602 177.908 176.300 0.009 0.000 1.162 105 M CA 0.438 55.741 55.300 0.004 0.000 0.958 105 M CB -0.075 32.522 32.600 -0.006 0.000 1.348 105 M HN 0.325 nan 8.290 nan 0.000 0.541 106 G N 0.061 108.866 108.800 0.008 0.000 2.176 106 G HA2 -0.216 3.744 3.960 0.001 0.000 0.253 106 G HA3 -0.216 3.744 3.960 0.001 0.000 0.253 106 G C 0.174 175.086 174.900 0.020 0.000 0.979 106 G CA 0.395 45.505 45.100 0.016 0.000 0.641 106 G HN 0.677 nan 8.290 nan 0.000 0.530 107 S N 0.592 116.301 115.700 0.015 0.000 2.643 107 S HA 0.411 4.881 4.470 0.001 0.000 0.310 107 S C 0.593 175.195 174.600 0.002 0.000 1.253 107 S CA 1.044 59.251 58.200 0.011 0.000 1.047 107 S CB 0.905 64.108 63.200 0.005 0.000 0.767 107 S HN 1.896 nan 8.310 nan 0.000 0.498 108 A N 2.742 125.558 122.820 -0.005 0.000 2.606 108 A HA 0.683 5.003 4.320 0.001 0.000 0.293 108 A C -0.062 177.495 177.584 -0.046 0.000 1.082 108 A CA -0.838 51.186 52.037 -0.023 0.000 0.685 108 A CB 1.308 20.298 19.000 -0.016 0.000 1.284 108 A HN 0.718 nan 8.150 nan 0.000 0.408 109 K N -0.163 120.204 120.400 -0.055 0.000 2.438 109 K HA 0.180 4.501 4.320 0.001 0.000 0.206 109 K C 0.616 177.162 176.600 -0.091 0.000 1.081 109 K CA -0.143 56.101 56.287 -0.072 0.000 1.053 109 K CB 0.620 33.089 32.500 -0.052 0.000 0.908 109 K HN 0.479 nan 8.250 nan 0.000 0.556 110 R N 1.349 121.798 120.500 -0.085 0.000 2.397 110 R HA 0.159 4.500 4.340 0.001 0.000 0.241 110 R C 0.350 176.579 176.300 -0.118 0.000 0.914 110 R CA 0.174 56.220 56.100 -0.090 0.000 1.071 110 R CB 0.359 30.622 30.300 -0.062 0.000 1.116 110 R HN 0.267 nan 8.270 nan 0.000 0.524 111 R N -1.965 118.445 120.500 -0.151 0.000 2.752 111 R HA 0.259 4.599 4.340 0.001 0.000 0.277 111 R C -1.168 175.007 176.300 -0.210 0.000 1.024 111 R CA -0.796 55.199 56.100 -0.176 0.000 0.866 111 R CB 0.121 30.400 30.300 -0.035 0.000 1.278 111 R HN -0.251 nan 8.270 nan 0.000 0.473 112 F N 1.322 121.278 119.950 0.010 0.000 2.496 112 F HA 0.183 4.711 4.527 0.000 0.000 0.344 112 F C 0.941 176.750 175.800 0.015 0.000 1.155 112 F CA 0.398 58.406 58.000 0.015 0.000 1.302 112 F CB 0.925 39.938 39.000 0.022 0.000 1.159 112 F HN 0.388 nan 8.300 nan 0.000 0.595 113 S N 0.662 116.475 115.700 0.189 0.000 2.562 113 S HA 0.212 4.682 4.470 0.001 0.000 0.281 113 S C 0.318 174.983 174.600 0.108 0.000 1.333 113 S CA -0.684 57.581 58.200 0.108 0.000 1.052 113 S CB 0.473 63.724 63.200 0.084 0.000 0.884 113 S HN 0.711 nan 8.310 nan 0.000 0.506 114 T N -0.563 114.035 114.554 0.073 0.000 2.880 114 T HA 0.798 5.148 4.350 0.001 0.000 0.279 114 T C 1.109 175.835 174.700 0.043 0.000 0.990 114 T CA -0.081 62.060 62.100 0.069 0.000 0.938 114 T CB 1.284 70.190 68.868 0.062 0.000 1.206 114 T HN 0.914 nan 8.240 nan 0.000 0.573 115 G N -0.265 108.558 108.800 0.038 0.000 2.901 115 G HA2 -0.118 3.842 3.960 0.001 0.000 0.194 115 G HA3 -0.118 3.842 3.960 0.001 0.000 0.194 115 G C 0.138 175.016 174.900 -0.037 0.000 1.020 115 G CA 0.073 45.167 45.100 -0.010 0.000 0.787 115 G HN 1.151 nan 8.290 nan 0.000 0.477 116 Q N 1.175 120.985 119.800 0.017 0.000 2.474 116 Q HA 0.537 4.877 4.340 0.001 0.000 0.256 116 Q C -0.448 175.602 176.000 0.083 0.000 1.048 116 Q CA 0.488 56.307 55.803 0.028 0.000 0.922 116 Q CB 0.620 29.419 28.738 0.102 0.000 1.288 116 Q HN 0.500 nan 8.270 nan 0.000 0.484 117 E N 0.488 120.777 120.200 0.150 0.000 2.369 117 E HA 0.447 4.798 4.350 0.001 0.000 0.270 117 E C -1.205 175.549 176.600 0.256 0.000 0.909 117 E CA -0.953 55.611 56.400 0.272 0.000 0.775 117 E CB 2.443 32.433 29.700 0.482 0.000 1.270 117 E HN 0.649 nan 8.360 nan 0.000 0.445 118 T N 1.244 115.876 114.554 0.128 0.000 2.912 118 T HA 0.575 4.925 4.350 0.001 0.000 0.288 118 T C -0.346 174.243 174.700 -0.185 0.000 1.030 118 T CA -0.575 61.458 62.100 -0.112 0.000 1.020 118 T CB 0.623 69.274 68.868 -0.360 0.000 1.056 118 T HN 0.260 nan 8.240 nan 0.000 0.480 119 I N 2.802 123.150 120.570 -0.370 0.000 2.439 119 I HA 0.377 4.547 4.170 0.001 0.000 0.285 119 I C -0.564 175.324 176.117 -0.383 0.000 1.021 119 I CA -0.794 60.235 61.300 -0.453 0.000 1.091 119 I CB 1.389 39.017 38.000 -0.619 0.000 1.242 119 I HN 0.305 nan 8.210 nan 0.000 0.439 120 L N 5.849 126.915 121.223 -0.262 0.000 2.349 120 L HA 0.361 4.702 4.340 0.001 0.000 0.275 120 L C -0.703 176.158 176.870 -0.013 0.000 1.115 120 L CA -0.259 54.528 54.840 -0.088 0.000 0.820 120 L CB 0.924 43.043 42.059 0.099 0.000 1.135 120 L HN 0.469 nan 8.230 nan 0.000 0.445 121 F N 4.732 124.493 119.950 -0.314 0.000 2.500 121 F HA 0.587 5.115 4.527 0.001 0.000 0.349 121 F C -1.371 174.148 175.800 -0.468 0.000 1.127 121 F CA -1.342 56.281 58.000 -0.627 0.000 0.998 121 F CB 0.629 39.095 39.000 -0.890 0.000 1.237 121 F HN 0.078 nan 8.300 nan 0.000 0.439 122 F N 2.419 122.130 119.950 -0.399 0.000 2.598 122 F HA 0.741 5.268 4.527 0.000 0.000 0.327 122 F C 0.061 175.661 175.800 -0.332 0.000 1.057 122 F CA -0.586 57.148 58.000 -0.445 0.000 0.957 122 F CB 2.326 41.220 39.000 -0.177 0.000 1.278 122 F HN 0.461 nan 8.300 nan 0.000 0.484 123 S N -0.202 115.399 115.700 -0.165 0.000 2.632 123 S HA 0.459 4.929 4.470 0.001 0.000 0.289 123 S C 0.108 174.710 174.600 0.003 0.000 1.115 123 S CA -0.894 57.260 58.200 -0.077 0.000 0.889 123 S CB 2.243 65.279 63.200 -0.273 0.000 1.116 123 S HN 0.668 nan 8.310 nan 0.000 0.486 124 K N 0.391 120.825 120.400 0.056 0.000 2.296 124 K HA 0.114 4.434 4.320 0.001 0.000 0.200 124 K C 0.681 177.308 176.600 0.045 0.000 1.048 124 K CA 1.043 57.363 56.287 0.055 0.000 0.966 124 K CB -0.012 32.530 32.500 0.071 0.000 0.754 124 K HN 0.793 nan 8.250 nan 0.000 0.466 125 S N -1.812 113.922 115.700 0.057 0.000 2.776 125 S HA 0.318 4.788 4.470 0.001 0.000 0.292 125 S C -0.193 174.470 174.600 0.106 0.000 1.187 125 S CA -0.993 57.247 58.200 0.067 0.000 0.834 125 S CB 1.245 64.495 63.200 0.084 0.000 1.199 125 S HN 0.025 nan 8.310 nan 0.000 0.514 126 K N 0.319 120.791 120.400 0.120 0.000 2.444 126 K HA 0.268 4.589 4.320 0.001 0.000 0.193 126 K C -0.050 176.690 176.600 0.233 0.000 1.024 126 K CA 0.006 56.409 56.287 0.193 0.000 1.077 126 K CB -0.139 32.415 32.500 0.090 0.000 0.833 126 K HN 0.389 nan 8.250 nan 0.000 0.517 127 N N 1.453 120.262 118.700 0.182 0.000 2.389 127 N HA 0.021 4.762 4.740 0.001 0.000 0.260 127 N C -0.550 175.015 175.510 0.092 0.000 1.191 127 N CA -0.151 52.947 53.050 0.079 0.000 0.885 127 N CB 0.173 38.698 38.487 0.063 0.000 1.162 127 N HN 0.448 nan 8.380 nan 0.000 0.512 128 H N -1.494 117.636 119.070 0.101 0.000 2.660 128 H HA 0.285 4.842 4.556 0.001 0.000 0.374 128 H C 0.025 175.471 175.328 0.196 0.000 1.291 128 H CA -0.272 55.867 56.048 0.152 0.000 1.437 128 H CB 0.307 30.177 29.762 0.181 0.000 1.509 128 H HN -0.244 nan 8.280 nan 0.000 0.614 129 T N 1.980 116.667 114.554 0.222 0.000 2.761 129 T HA 0.181 4.531 4.350 0.001 0.000 0.296 129 T C -1.162 173.720 174.700 0.302 0.000 0.934 129 T CA -0.105 62.095 62.100 0.166 0.000 1.091 129 T CB -0.385 68.568 68.868 0.141 0.000 0.896 129 T HN 0.446 nan 8.240 nan 0.000 0.515 130 F N 4.453 124.454 119.950 0.084 0.000 2.716 130 F HA 0.346 4.873 4.527 0.001 0.000 0.354 130 F C -0.204 175.675 175.800 0.132 0.000 1.168 130 F CA -1.091 57.021 58.000 0.187 0.000 1.045 130 F CB 0.907 40.074 39.000 0.278 0.000 1.311 130 F HN 0.380 nan 8.300 nan 0.000 0.477 131 N N 6.475 124.921 118.700 -0.423 0.000 3.124 131 N HA -0.009 4.731 4.740 0.001 0.000 0.284 131 N C 0.971 176.210 175.510 -0.451 0.000 1.209 131 N CA -0.054 52.770 53.050 -0.378 0.000 1.149 131 N CB -0.088 38.231 38.487 -0.280 0.000 1.434 131 N HN 0.763 nan 8.380 nan 0.000 0.529 132 Y N -0.338 119.832 120.300 -0.217 0.000 2.207 132 Y HA -0.099 4.451 4.550 0.001 0.000 0.287 132 Y C 1.269 177.148 175.900 -0.034 0.000 1.156 132 Y CA 0.969 59.038 58.100 -0.052 0.000 1.182 132 Y CB -0.327 38.275 38.460 0.237 0.000 0.979 132 Y HN 0.072 nan 8.280 nan 0.000 0.521 133 D N 0.229 120.438 120.400 -0.318 0.000 2.348 133 D HA -0.093 4.547 4.640 0.001 0.000 0.216 133 D C 1.480 177.706 176.300 -0.124 0.000 0.970 133 D CA 0.862 54.777 54.000 -0.142 0.000 0.889 133 D CB -0.080 40.582 40.800 -0.230 0.000 0.912 133 D HN 0.542 nan 8.370 nan 0.000 0.524 134 E N -0.115 119.982 120.200 -0.172 0.000 2.474 134 E HA 0.005 4.356 4.350 0.001 0.000 0.194 134 E C 1.360 177.878 176.600 -0.138 0.000 1.041 134 E CA 0.177 56.488 56.400 -0.150 0.000 0.874 134 E CB 0.853 30.447 29.700 -0.176 0.000 0.914 134 E HN 0.236 nan 8.360 nan 0.000 0.498 135 V N -2.077 117.762 119.914 -0.124 0.000 3.078 135 V HA 0.374 4.494 4.120 0.001 0.000 0.344 135 V C 0.413 176.459 176.094 -0.080 0.000 1.409 135 V CA -0.672 61.554 62.300 -0.125 0.000 1.146 135 V CB -0.136 31.591 31.823 -0.161 0.000 1.126 135 V HN -0.124 nan 8.190 nan 0.000 0.513 136 R N 1.221 121.689 120.500 -0.053 0.000 2.694 136 R HA 0.536 4.876 4.340 0.001 0.000 0.268 136 R C 0.037 176.277 176.300 -0.100 0.000 1.061 136 R CA 0.492 56.563 56.100 -0.049 0.000 1.133 136 R CB 1.538 31.806 30.300 -0.053 0.000 1.020 136 R HN 0.587 nan 8.270 nan 0.000 0.475 137 V N -0.131 119.717 119.914 -0.111 0.000 2.881 137 V HA 0.554 4.674 4.120 0.001 0.000 0.316 137 V C -2.465 173.529 176.094 -0.166 0.000 1.070 137 V CA -3.138 59.089 62.300 -0.123 0.000 0.976 137 V CB 1.668 33.432 31.823 -0.099 0.000 1.038 137 V HN 0.581 nan 8.190 nan 0.000 0.446 138 P HA 0.147 nan 4.420 nan 0.000 0.266 138 P C -0.896 176.356 177.300 -0.079 0.000 1.195 138 P CA 0.339 63.369 63.100 -0.116 0.000 0.768 138 P CB -0.051 31.629 31.700 -0.034 0.000 0.838 139 Y N 0.695 121.030 120.300 0.059 0.000 2.497 139 Y HA 0.025 4.575 4.550 0.001 0.000 0.334 139 Y C 1.660 177.577 175.900 0.028 0.000 1.199 139 Y CA 0.045 58.182 58.100 0.062 0.000 1.425 139 Y CB 0.395 38.919 38.460 0.108 0.000 1.291 139 Y HN 0.403 nan 8.280 nan 0.000 0.562 140 E N 0.279 120.598 120.200 0.198 0.000 3.218 140 E HA 0.056 4.406 4.350 0.001 0.000 0.265 140 E C 1.149 177.787 176.600 0.063 0.000 1.393 140 E CA 0.674 57.132 56.400 0.097 0.000 1.160 140 E CB 0.529 30.271 29.700 0.070 0.000 1.272 140 E HN 0.560 nan 8.360 nan 0.000 0.720 141 S N -1.790 113.928 115.700 0.030 0.000 2.395 141 S HA -0.082 4.388 4.470 0.001 0.000 0.225 141 S C 1.700 176.288 174.600 -0.021 0.000 1.027 141 S CA 1.246 59.451 58.200 0.009 0.000 0.965 141 S CB -0.397 62.809 63.200 0.010 0.000 0.812 141 S HN 0.423 nan 8.310 nan 0.000 0.482 142 T N 2.250 116.792 114.554 -0.019 0.000 2.995 142 T HA 0.009 4.359 4.350 0.001 0.000 0.269 142 T C 1.182 175.824 174.700 -0.097 0.000 1.091 142 T CA 1.105 63.181 62.100 -0.039 0.000 1.128 142 T CB -0.358 68.503 68.868 -0.011 0.000 0.891 142 T HN 0.439 nan 8.240 nan 0.000 0.492 143 D N 1.210 121.535 120.400 -0.126 0.000 2.149 143 D HA -0.017 4.623 4.640 0.001 0.000 0.201 143 D C 2.324 178.198 176.300 -0.712 0.000 0.972 143 D CA 0.797 54.604 54.000 -0.322 0.000 0.835 143 D CB -0.031 40.672 40.800 -0.162 0.000 0.966 143 D HN 0.120 nan 8.370 nan 0.000 0.476 144 R N 0.534 120.767 120.500 -0.445 0.000 2.096 144 R HA -0.082 4.259 4.340 0.001 0.000 0.235 144 R C 2.138 178.345 176.300 -0.155 0.000 1.127 144 R CA 0.393 56.325 56.100 -0.280 0.000 0.968 144 R CB -0.622 29.629 30.300 -0.083 0.000 0.861 144 R HN 0.172 nan 8.270 nan 0.000 0.440 145 I N 0.731 121.227 120.570 -0.123 0.000 2.226 145 I HA -0.225 3.945 4.170 0.001 0.000 0.245 145 I C 2.173 178.257 176.117 -0.055 0.000 1.100 145 I CA 1.410 62.673 61.300 -0.061 0.000 1.374 145 I CB -0.528 37.446 38.000 -0.043 0.000 1.057 145 I HN 0.126 nan 8.210 nan 0.000 0.413 146 K N -0.209 120.131 120.400 -0.101 0.000 2.057 146 K HA -0.193 4.127 4.320 0.001 0.000 0.207 146 K C 2.202 178.822 176.600 0.034 0.000 1.049 146 K CA 1.506 57.765 56.287 -0.046 0.000 0.931 146 K CB -0.210 32.255 32.500 -0.057 0.000 0.714 146 K HN 0.465 nan 8.250 nan 0.000 0.440 147 H N -0.554 118.488 119.070 -0.047 0.000 2.319 147 H HA -0.145 4.411 4.556 0.001 0.000 0.299 147 H C 2.102 177.409 175.328 -0.036 0.000 1.092 147 H CA 0.977 56.991 56.048 -0.056 0.000 1.302 147 H CB -0.020 29.668 29.762 -0.124 0.000 1.373 147 H HN 0.374 nan 8.280 nan 0.000 0.497 148 A N 0.282 123.152 122.820 0.084 0.000 1.908 148 A HA -0.233 4.088 4.320 0.001 0.000 0.218 148 A C 2.454 180.055 177.584 0.027 0.000 1.181 148 A CA 1.834 53.894 52.037 0.038 0.000 0.627 148 A CB -0.821 18.191 19.000 0.020 0.000 0.818 148 A HN 0.395 nan 8.150 nan 0.000 0.445 149 S N -0.663 115.051 115.700 0.023 0.000 2.442 149 S HA -0.131 4.339 4.470 0.001 0.000 0.236 149 S C 1.536 176.146 174.600 0.017 0.000 1.007 149 S CA 1.521 59.730 58.200 0.015 0.000 0.965 149 S CB -0.307 62.899 63.200 0.010 0.000 0.773 149 S HN 0.691 nan 8.310 nan 0.000 0.504 150 E N -0.135 120.086 120.200 0.034 0.000 2.460 150 E HA 0.124 4.474 4.350 0.001 0.000 0.200 150 E C 1.733 178.344 176.600 0.020 0.000 1.011 150 E CA -0.131 56.287 56.400 0.029 0.000 0.912 150 E CB 0.103 29.837 29.700 0.058 0.000 0.953 150 E HN 0.414 nan 8.360 nan 0.000 0.494 151 K N 1.139 121.545 120.400 0.010 0.000 2.113 151 K HA -0.133 4.187 4.320 0.001 0.000 0.208 151 K C 1.879 178.456 176.600 -0.038 0.000 1.047 151 K CA 1.556 57.825 56.287 -0.030 0.000 0.928 151 K CB -0.170 32.312 32.500 -0.031 0.000 0.716 151 K HN 0.168 nan 8.250 nan 0.000 0.446 152 G N 0.566 109.355 108.800 -0.019 0.000 2.920 152 G HA2 0.063 4.023 3.960 0.001 0.000 0.208 152 G HA3 0.063 4.023 3.960 0.001 0.000 0.208 152 G C 0.482 175.373 174.900 -0.015 0.000 1.159 152 G CA -0.211 44.879 45.100 -0.018 0.000 0.784 152 G HN 0.175 nan 8.290 nan 0.000 0.535 153 I N 2.306 122.868 120.570 -0.013 0.000 2.308 153 I HA 0.212 4.382 4.170 0.001 0.000 0.293 153 I C 0.089 176.200 176.117 -0.010 0.000 1.078 153 I CA -0.402 60.889 61.300 -0.016 0.000 1.292 153 I CB 0.999 38.983 38.000 -0.026 0.000 1.423 153 I HN -0.112 nan 8.210 nan 0.000 0.493 154 L N 6.914 128.133 121.223 -0.007 0.000 2.436 154 L HA 0.352 4.692 4.340 0.001 0.000 0.265 154 L C 0.297 177.174 176.870 0.011 0.000 1.168 154 L CA -0.377 54.469 54.840 0.009 0.000 0.815 154 L CB 0.354 42.418 42.059 0.009 0.000 1.109 154 L HN 0.524 nan 8.230 nan 0.000 0.462 155 K N 1.956 122.385 120.400 0.049 0.000 2.413 155 K HA 0.290 4.610 4.320 0.001 0.000 0.257 155 K C -0.442 176.198 176.600 0.067 0.000 0.946 155 K CA -0.525 55.783 56.287 0.034 0.000 0.823 155 K CB 1.271 33.788 32.500 0.029 0.000 1.109 155 K HN 0.609 nan 8.250 nan 0.000 0.427 156 N N 1.644 120.365 118.700 0.036 0.000 2.747 156 N HA -0.254 4.486 4.740 0.001 0.000 0.249 156 N C 0.521 176.058 175.510 0.045 0.000 1.107 156 N CA 0.410 53.486 53.050 0.044 0.000 0.707 156 N CB -0.700 37.827 38.487 0.066 0.000 1.054 156 N HN 1.078 nan 8.380 nan 0.000 0.555 157 G N -1.219 107.603 108.800 0.035 0.000 2.205 157 G HA2 -0.360 3.600 3.960 0.001 0.000 0.261 157 G HA3 -0.360 3.600 3.960 0.001 0.000 0.261 157 G C 0.087 175.010 174.900 0.039 0.000 0.980 157 G CA 1.097 46.216 45.100 0.032 0.000 0.632 157 G HN 0.483 nan 8.290 nan 0.000 0.533 158 K N -0.866 119.568 120.400 0.057 0.000 2.378 158 K HA 0.690 5.010 4.320 0.001 0.000 0.244 158 K C 0.221 176.849 176.600 0.048 0.000 1.039 158 K CA -1.223 55.100 56.287 0.060 0.000 0.863 158 K CB 1.238 33.791 32.500 0.088 0.000 1.326 158 K HN 0.133 nan 8.250 nan 0.000 0.460 159 R N 1.104 121.603 120.500 -0.002 0.000 2.623 159 R HA 0.006 4.346 4.340 0.001 0.000 0.271 159 R C -1.157 175.018 176.300 -0.208 0.000 1.043 159 R CA 0.084 56.086 56.100 -0.164 0.000 1.083 159 R CB 0.395 30.518 30.300 -0.295 0.000 0.974 159 R HN 0.611 nan 8.270 nan 0.000 0.436 160 W N 7.223 128.272 121.300 -0.420 0.000 2.433 160 W HA 0.372 5.033 4.660 0.001 0.000 0.315 160 W C -1.589 174.611 176.519 -0.531 0.000 1.087 160 W CA -1.033 56.128 57.345 -0.308 0.000 1.205 160 W CB 0.687 30.054 29.460 -0.155 0.000 1.288 160 W HN 0.493 nan 8.180 nan 0.000 0.504 161 F N 7.189 126.549 119.950 -0.984 0.000 2.426 161 F HA 0.349 4.877 4.527 0.001 0.000 0.348 161 F C -1.441 173.792 175.800 -0.945 0.000 1.124 161 F CA -2.270 55.291 58.000 -0.730 0.000 1.008 161 F CB 0.833 39.553 39.000 -0.468 0.000 1.139 161 F HN 0.098 nan 8.300 nan 0.000 0.452 162 P HA -0.010 nan 4.420 nan 0.000 0.270 162 P C -0.656 176.637 177.300 -0.013 0.000 1.223 162 P CA -0.371 62.634 63.100 -0.160 0.000 0.785 162 P CB 0.635 32.066 31.700 -0.449 0.000 0.923 163 N N 1.774 120.579 118.700 0.175 0.000 2.412 163 N HA -0.028 4.713 4.740 0.001 0.000 0.258 163 N C -1.116 174.503 175.510 0.182 0.000 1.236 163 N CA -0.903 52.236 53.050 0.149 0.000 0.882 163 N CB 0.345 38.948 38.487 0.193 0.000 1.066 163 N HN 0.291 nan 8.380 nan 0.000 0.465 164 P HA -0.033 nan 4.420 nan 0.000 0.241 164 P C -0.306 177.019 177.300 0.042 0.000 1.191 164 P CA 0.813 63.963 63.100 0.083 0.000 0.771 164 P CB 0.327 32.030 31.700 0.004 0.000 0.929 165 N N -0.037 118.661 118.700 -0.004 0.000 2.336 165 N HA 0.148 4.888 4.740 0.001 0.000 0.189 165 N C 1.253 176.658 175.510 -0.176 0.000 1.113 165 N CA 1.011 54.022 53.050 -0.065 0.000 0.858 165 N CB 0.690 39.148 38.487 -0.049 0.000 0.970 165 N HN 0.213 nan 8.380 nan 0.000 0.471 166 G N 1.310 109.892 108.800 -0.363 0.000 2.409 166 G HA2 -0.170 3.790 3.960 0.001 0.000 0.421 166 G HA3 -0.170 3.790 3.960 0.001 0.000 0.421 166 G C -0.756 173.746 174.900 -0.662 0.000 1.259 166 G CA -0.697 43.872 45.100 -0.886 0.000 1.011 166 G HN 0.427 nan 8.290 nan 0.000 0.497 167 R N -0.676 119.504 120.500 -0.533 0.000 2.553 167 R HA 0.776 5.117 4.340 0.001 0.000 0.263 167 R C 0.360 176.678 176.300 0.029 0.000 1.066 167 R CA -0.951 55.116 56.100 -0.054 0.000 1.135 167 R CB 0.705 31.071 30.300 0.110 0.000 1.148 167 R HN 0.517 nan 8.270 nan 0.000 0.558 168 L N 1.146 122.440 121.223 0.119 0.000 2.490 168 L HA 0.053 4.393 4.340 0.001 0.000 0.274 168 L C 0.526 177.475 176.870 0.132 0.000 1.201 168 L CA -0.552 54.375 54.840 0.145 0.000 0.869 168 L CB 0.510 42.662 42.059 0.155 0.000 1.123 168 L HN 0.686 nan 8.230 nan 0.000 0.484 169 C N 3.710 123.098 119.300 0.147 0.000 2.653 169 C HA 0.478 4.938 4.460 0.001 0.000 0.421 169 C C 1.159 176.289 174.990 0.234 0.000 1.334 169 C CA -0.248 58.854 59.018 0.140 0.000 1.885 169 C CB -0.503 27.294 27.740 0.096 0.000 2.645 169 C HN 0.919 nan 8.230 nan 0.000 0.601 170 G N 3.156 112.103 108.800 0.245 0.000 2.641 170 G HA2 0.334 4.295 3.960 0.001 0.000 0.239 170 G HA3 0.334 4.295 3.960 0.001 0.000 0.239 170 G C 0.263 175.422 174.900 0.430 0.000 1.402 170 G CA -0.149 45.119 45.100 0.280 0.000 1.046 170 G HN 0.815 nan 8.290 nan 0.000 0.565 171 E N -1.686 118.686 120.200 0.286 0.000 2.481 171 E HA 0.171 4.522 4.350 0.001 0.000 0.198 171 E C -0.250 176.368 176.600 0.030 0.000 1.027 171 E CA -0.063 56.436 56.400 0.165 0.000 0.900 171 E CB 1.044 30.809 29.700 0.109 0.000 0.993 171 E HN 0.053 nan 8.360 nan 0.000 0.482 172 V N 2.258 122.274 119.914 0.171 0.000 2.334 172 V HA 0.200 4.320 4.120 0.001 0.000 0.281 172 V C -0.834 175.317 176.094 0.096 0.000 1.016 172 V CA -0.703 61.638 62.300 0.068 0.000 0.832 172 V CB 0.312 32.177 31.823 0.070 0.000 0.999 172 V HN 0.147 nan 8.190 nan 0.000 0.439 173 W N 3.751 124.931 121.300 -0.200 0.000 2.551 173 W HA 0.657 5.318 4.660 0.001 0.000 0.330 173 W C 0.166 176.469 176.519 -0.361 0.000 1.063 173 W CA -0.770 56.404 57.345 -0.286 0.000 1.222 173 W CB 0.660 30.122 29.460 0.004 0.000 1.349 173 W HN 0.542 nan 8.180 nan 0.000 0.536 174 H N 2.177 121.259 119.070 0.019 0.000 2.771 174 H HA 0.477 5.034 4.556 0.001 0.000 0.361 174 H C -1.160 173.992 175.328 -0.294 0.000 1.108 174 H CA -0.691 55.413 56.048 0.095 0.000 1.201 174 H CB 1.665 31.473 29.762 0.078 0.000 1.681 174 H HN 0.211 nan 8.280 nan 0.000 0.534 175 F N 0.113 120.311 119.950 0.414 0.000 2.712 175 F HA 0.375 4.903 4.527 0.000 0.000 0.367 175 F C 0.829 176.755 175.800 0.210 0.000 1.132 175 F CA -0.713 57.433 58.000 0.243 0.000 1.066 175 F CB 1.274 40.377 39.000 0.172 0.000 1.416 175 F HN 0.393 nan 8.300 nan 0.000 0.515 196 P HA 0.456 nan 4.420 nan 0.000 0.269 196 P C -0.301 176.948 177.300 -0.085 0.000 1.209 196 P CA -0.353 62.679 63.100 -0.114 0.000 0.776 196 P CB 0.540 32.164 31.700 -0.127 0.000 0.876 197 K N 2.802 123.105 120.400 -0.162 0.000 2.319 197 K HA 0.212 4.532 4.320 0.001 0.000 0.265 197 K C -2.212 174.262 176.600 -0.210 0.000 1.000 197 K CA -1.472 54.692 56.287 -0.205 0.000 0.943 197 K CB -0.478 31.787 32.500 -0.391 0.000 0.950 197 K HN 0.329 nan 8.250 nan 0.000 0.485 198 P HA 0.126 nan 4.420 nan 0.000 0.267 198 P C 0.649 177.751 177.300 -0.329 0.000 1.205 198 P CA -0.022 62.924 63.100 -0.257 0.000 0.765 198 P CB 0.519 32.014 31.700 -0.342 0.000 0.828 199 R N 2.026 122.386 120.500 -0.232 0.000 2.091 199 R HA -0.150 4.190 4.340 0.001 0.000 0.238 199 R C 1.043 177.178 176.300 -0.276 0.000 1.136 199 R CA 1.615 57.581 56.100 -0.223 0.000 0.959 199 R CB -0.462 29.745 30.300 -0.155 0.000 0.856 199 R HN 0.537 nan 8.270 nan 0.000 0.437 200 D N 0.916 121.133 120.400 -0.305 0.000 2.182 200 D HA -0.167 4.474 4.640 0.001 0.000 0.201 200 D C 1.863 177.821 176.300 -0.570 0.000 0.986 200 D CA 0.713 54.524 54.000 -0.314 0.000 0.847 200 D CB -0.177 40.542 40.800 -0.135 0.000 0.942 200 D HN 0.185 nan 8.370 nan 0.000 0.467 201 L N 0.254 120.866 121.223 -1.018 0.000 2.027 201 L HA -0.140 4.200 4.340 0.001 0.000 0.206 201 L C 2.039 178.670 176.870 -0.398 0.000 1.074 201 L CA 0.939 55.167 54.840 -1.020 0.000 0.745 201 L CB -0.009 41.338 42.059 -1.186 0.000 0.898 201 L HN -0.064 nan 8.230 nan 0.000 0.433 202 I N 0.149 120.527 120.570 -0.320 0.000 2.315 202 I HA -0.262 3.908 4.170 0.001 0.000 0.248 202 I C 2.435 178.427 176.117 -0.208 0.000 1.117 202 I CA 1.350 62.534 61.300 -0.193 0.000 1.404 202 I CB -1.221 36.672 38.000 -0.179 0.000 1.071 202 I HN 0.495 nan 8.210 nan 0.000 0.419 203 E N 1.420 121.486 120.200 -0.224 0.000 2.085 203 E HA -0.283 4.067 4.350 0.001 0.000 0.194 203 E C 2.426 178.904 176.600 -0.204 0.000 0.994 203 E CA 1.362 57.649 56.400 -0.189 0.000 0.801 203 E CB -0.071 29.528 29.700 -0.168 0.000 0.743 203 E HN 0.340 nan 8.360 nan 0.000 0.453 204 R N 0.483 120.837 120.500 -0.243 0.000 2.081 204 R HA -0.136 4.204 4.340 0.001 0.000 0.235 204 R C 2.380 178.526 176.300 -0.257 0.000 1.131 204 R CA 1.632 57.566 56.100 -0.276 0.000 0.960 204 R CB -0.301 29.741 30.300 -0.431 0.000 0.856 204 R HN 0.275 nan 8.270 nan 0.000 0.436 205 I N 0.537 120.950 120.570 -0.262 0.000 2.179 205 I HA -0.295 3.875 4.170 0.001 0.000 0.242 205 I C 2.258 178.160 176.117 -0.358 0.000 1.088 205 I CA 1.390 62.432 61.300 -0.429 0.000 1.357 205 I CB -0.178 37.464 38.000 -0.597 0.000 1.051 205 I HN 0.250 nan 8.210 nan 0.000 0.409 206 I N 0.131 120.553 120.570 -0.248 0.000 2.353 206 I HA -0.208 3.962 4.170 0.001 0.000 0.248 206 I C 2.672 178.702 176.117 -0.145 0.000 1.119 206 I CA 1.035 62.236 61.300 -0.166 0.000 1.417 206 I CB -0.308 37.617 38.000 -0.125 0.000 1.078 206 I HN 0.130 nan 8.210 nan 0.000 0.421 207 R N 0.701 121.102 120.500 -0.166 0.000 2.075 207 R HA -0.090 4.250 4.340 0.001 0.000 0.232 207 R C 2.422 178.599 176.300 -0.205 0.000 1.126 207 R CA 1.464 57.466 56.100 -0.163 0.000 0.963 207 R CB -0.370 29.831 30.300 -0.165 0.000 0.858 207 R HN 0.333 nan 8.270 nan 0.000 0.435 208 A N 0.082 122.750 122.820 -0.253 0.000 1.929 208 A HA -0.030 4.291 4.320 0.001 0.000 0.216 208 A C 1.680 179.103 177.584 -0.269 0.000 1.176 208 A CA 1.277 53.076 52.037 -0.397 0.000 0.628 208 A CB 0.133 18.888 19.000 -0.407 0.000 0.816 208 A HN 0.172 nan 8.150 nan 0.000 0.444 209 S N -0.535 115.113 115.700 -0.086 0.000 2.664 209 S HA 0.363 4.833 4.470 0.001 0.000 0.245 209 S C -0.044 174.620 174.600 0.106 0.000 1.019 209 S CA 0.259 58.526 58.200 0.111 0.000 0.996 209 S CB -0.075 63.280 63.200 0.258 0.000 0.878 209 S HN 0.797 nan 8.310 nan 0.000 0.493 210 S N 0.748 116.461 115.700 0.021 0.000 2.615 210 S HA 0.619 5.089 4.470 0.001 0.000 0.269 210 S C -1.647 172.947 174.600 -0.009 0.000 1.161 210 S CA -0.970 57.247 58.200 0.029 0.000 0.817 210 S CB 1.318 64.533 63.200 0.025 0.000 1.131 210 S HN 0.097 nan 8.310 nan 0.000 0.467 211 N N 0.457 119.157 118.700 0.001 0.000 2.381 211 N HA 0.623 5.363 4.740 0.001 0.000 0.294 211 N C -3.167 172.337 175.510 -0.011 0.000 1.216 211 N CA -1.675 51.365 53.050 -0.016 0.000 0.803 211 N CB 1.161 39.644 38.487 -0.007 0.000 1.372 211 N HN 0.360 nan 8.380 nan 0.000 0.500 212 P HA 0.036 nan 4.420 nan 0.000 0.264 212 P C -0.188 177.109 177.300 -0.004 0.000 1.179 212 P CA 0.812 63.903 63.100 -0.014 0.000 0.763 212 P CB 0.154 31.842 31.700 -0.020 0.000 0.806 213 N N -1.552 117.149 118.700 0.000 0.000 2.955 213 N HA -0.178 4.562 4.740 0.001 0.000 0.230 213 N C -0.128 175.389 175.510 0.012 0.000 0.891 213 N CA 0.926 53.978 53.050 0.003 0.000 1.002 213 N CB -1.399 37.087 38.487 -0.001 0.000 1.063 213 N HN 0.495 nan 8.380 nan 0.000 0.601 214 D N 0.368 120.780 120.400 0.020 0.000 2.363 214 D HA 0.302 4.942 4.640 0.001 0.000 0.240 214 D C -0.016 176.309 176.300 0.042 0.000 1.236 214 D CA -0.086 53.934 54.000 0.033 0.000 0.927 214 D CB 0.512 41.337 40.800 0.042 0.000 1.150 214 D HN 0.070 nan 8.370 nan 0.000 0.458 215 L N 1.102 122.356 121.223 0.053 0.000 2.296 215 L HA 0.349 4.689 4.340 0.001 0.000 0.286 215 L C -1.090 175.837 176.870 0.095 0.000 1.023 215 L CA -0.543 54.336 54.840 0.065 0.000 0.812 215 L CB 1.434 43.524 42.059 0.052 0.000 1.223 215 L HN 0.050 nan 8.230 nan 0.000 0.421 216 V N 6.304 126.291 119.914 0.122 0.000 2.435 216 V HA 0.475 4.596 4.120 0.001 0.000 0.290 216 V C -0.155 176.039 176.094 0.166 0.000 1.030 216 V CA -0.644 61.735 62.300 0.131 0.000 0.881 216 V CB 1.561 33.449 31.823 0.108 0.000 0.983 216 V HN 0.746 nan 8.190 nan 0.000 0.445 217 L N 3.750 125.067 121.223 0.156 0.000 2.334 217 L HA 0.798 5.138 4.340 0.001 0.000 0.276 217 L C -1.170 175.767 176.870 0.111 0.000 1.014 217 L CA -0.114 54.835 54.840 0.180 0.000 0.815 217 L CB 1.904 44.085 42.059 0.202 0.000 1.268 217 L HN 0.728 nan 8.230 nan 0.000 0.428 218 D N 3.042 123.465 120.400 0.039 0.000 2.616 218 D HA 0.179 4.819 4.640 0.001 0.000 0.238 218 D C 0.076 176.205 176.300 -0.284 0.000 1.354 218 D CA -0.543 53.411 54.000 -0.077 0.000 0.970 218 D CB 1.548 42.299 40.800 -0.083 0.000 1.369 218 D HN 0.709 nan 8.370 nan 0.000 0.585 219 C N 2.446 121.499 119.300 -0.411 0.000 2.625 219 C HA 0.537 4.997 4.460 0.001 0.000 0.285 219 C C 0.367 174.702 174.990 -1.093 0.000 1.279 219 C CA -0.723 57.811 59.018 -0.807 0.000 1.698 219 C CB -1.984 25.343 27.740 -0.689 0.000 1.821 219 C HN 0.395 nan 8.230 nan 0.000 0.600 220 F N 0.432 120.160 119.950 -0.371 0.000 2.593 220 F HA 0.365 4.892 4.527 0.000 0.000 0.336 220 F C 1.511 177.131 175.800 -0.300 0.000 1.491 220 F CA -0.631 57.160 58.000 -0.349 0.000 1.114 220 F CB 0.208 38.992 39.000 -0.361 0.000 1.468 220 F HN -0.091 nan 8.300 nan 0.000 0.579 221 M N 0.254 119.743 119.600 -0.184 0.000 2.144 221 M HA -0.058 4.422 4.480 0.001 0.000 0.260 221 M C 2.052 178.246 176.300 -0.177 0.000 1.067 221 M CA 1.828 57.015 55.300 -0.187 0.000 1.095 221 M CB -1.158 31.315 32.600 -0.212 0.000 1.365 221 M HN 0.724 nan 8.290 nan 0.000 0.406 222 G N 0.794 109.502 108.800 -0.153 0.000 2.596 222 G HA2 -0.388 3.572 3.960 0.001 0.000 0.304 222 G HA3 -0.388 3.572 3.960 0.001 0.000 0.304 222 G C 0.794 175.510 174.900 -0.308 0.000 1.189 222 G CA 1.602 46.556 45.100 -0.244 0.000 0.986 222 G HN 0.577 nan 8.290 nan 0.000 0.548 223 S N 1.020 116.518 115.700 -0.336 0.000 2.561 223 S HA 0.383 4.853 4.470 0.001 0.000 0.225 223 S C 2.221 176.701 174.600 -0.200 0.000 0.977 223 S CA 1.392 59.426 58.200 -0.276 0.000 0.926 223 S CB 0.106 63.157 63.200 -0.248 0.000 0.769 223 S HN 2.838 nan 8.310 nan 0.000 0.533 224 G N 0.277 108.950 108.800 -0.212 0.000 2.141 224 G HA2 -0.283 3.677 3.960 0.001 0.000 0.231 224 G HA3 -0.283 3.677 3.960 0.001 0.000 0.231 224 G C 0.694 175.437 174.900 -0.261 0.000 0.984 224 G CA 0.396 45.354 45.100 -0.237 0.000 0.660 224 G HN 0.483 nan 8.290 nan 0.000 0.525 225 T N 0.858 115.276 114.554 -0.227 0.000 2.653 225 T HA -0.191 4.159 4.350 0.001 0.000 0.268 225 T C 2.528 177.089 174.700 -0.231 0.000 1.035 225 T CA 2.444 64.415 62.100 -0.215 0.000 1.154 225 T CB -0.499 68.246 68.868 -0.203 0.000 0.862 225 T HN 0.510 nan 8.240 nan 0.000 0.441 226 T N 1.890 116.305 114.554 -0.232 0.000 2.708 226 T HA -0.038 4.312 4.350 0.001 0.000 0.266 226 T C 2.424 176.930 174.700 -0.322 0.000 1.037 226 T CA 1.234 63.205 62.100 -0.216 0.000 1.146 226 T CB -0.606 68.168 68.868 -0.157 0.000 0.865 226 T HN 0.474 nan 8.240 nan 0.000 0.435 227 A N 0.908 123.399 122.820 -0.547 0.000 1.902 227 A HA 0.000 4.321 4.320 0.001 0.000 0.217 227 A C 2.296 179.497 177.584 -0.639 0.000 1.181 227 A CA 1.161 52.539 52.037 -1.098 0.000 0.623 227 A CB -0.755 17.240 19.000 -1.674 0.000 0.818 227 A HN 0.509 nan 8.150 nan 0.000 0.443 228 I N -0.585 119.746 120.570 -0.398 0.000 2.142 228 I HA -0.210 3.960 4.170 0.001 0.000 0.240 228 I C 2.346 178.364 176.117 -0.165 0.000 1.078 228 I CA 1.236 62.397 61.300 -0.232 0.000 1.343 228 I CB -0.262 37.625 38.000 -0.188 0.000 1.046 228 I HN 0.154 nan 8.210 nan 0.000 0.405 229 V N 0.836 120.645 119.914 -0.175 0.000 2.427 229 V HA -0.246 3.875 4.120 0.001 0.000 0.248 229 V C 2.663 178.696 176.094 -0.101 0.000 1.051 229 V CA 1.777 63.996 62.300 -0.134 0.000 1.048 229 V CB -0.981 30.753 31.823 -0.148 0.000 0.666 229 V HN 0.480 nan 8.190 nan 0.000 0.456 230 A N 0.140 122.901 122.820 -0.099 0.000 1.883 230 A HA -0.308 4.012 4.320 0.001 0.000 0.217 230 A C 2.340 179.942 177.584 0.031 0.000 1.186 230 A CA 2.418 54.445 52.037 -0.016 0.000 0.624 230 A CB -0.539 18.492 19.000 0.052 0.000 0.822 230 A HN 0.532 nan 8.150 nan 0.000 0.444 231 K N -0.116 120.314 120.400 0.050 0.000 2.032 231 K HA -0.184 4.137 4.320 0.001 0.000 0.209 231 K C 2.016 178.622 176.600 0.010 0.000 1.048 231 K CA 1.766 58.098 56.287 0.076 0.000 0.927 231 K CB -0.196 32.368 32.500 0.106 0.000 0.712 231 K HN 0.444 nan 8.250 nan 0.000 0.441 232 K N 0.362 120.746 120.400 -0.027 0.000 2.103 232 K HA -0.107 4.213 4.320 0.001 0.000 0.207 232 K C 1.767 178.345 176.600 -0.037 0.000 1.048 232 K CA 1.153 57.417 56.287 -0.039 0.000 0.930 232 K CB -0.053 32.412 32.500 -0.058 0.000 0.716 232 K HN 0.251 nan 8.250 nan 0.000 0.444 233 L N 0.103 121.303 121.223 -0.038 0.000 2.612 233 L HA 0.107 4.448 4.340 0.001 0.000 0.230 233 L C 0.844 177.699 176.870 -0.025 0.000 1.140 233 L CA 0.115 54.930 54.840 -0.041 0.000 0.896 233 L CB -0.089 41.938 42.059 -0.053 0.000 1.065 233 L HN 0.389 nan 8.230 nan 0.000 0.447 234 G N 0.697 109.491 108.800 -0.010 0.000 2.176 234 G HA2 -0.282 3.678 3.960 0.001 0.000 0.252 234 G HA3 -0.282 3.678 3.960 0.001 0.000 0.252 234 G C 0.123 175.027 174.900 0.007 0.000 1.024 234 G CA 0.008 45.106 45.100 -0.003 0.000 0.755 234 G HN 0.297 nan 8.290 nan 0.000 0.507 235 R N 0.075 120.589 120.500 0.025 0.000 2.643 235 R HA 0.598 4.938 4.340 0.001 0.000 0.272 235 R C 0.452 176.796 176.300 0.072 0.000 0.995 235 R CA -0.781 55.343 56.100 0.040 0.000 1.032 235 R CB 0.458 30.784 30.300 0.044 0.000 1.126 235 R HN 0.234 nan 8.270 nan 0.000 0.505 236 N N 1.126 119.857 118.700 0.052 0.000 2.493 236 N HA 0.370 5.110 4.740 0.001 0.000 0.275 236 N C -0.785 174.788 175.510 0.105 0.000 1.186 236 N CA -0.019 53.039 53.050 0.014 0.000 0.978 236 N CB 0.928 39.393 38.487 -0.037 0.000 1.184 236 N HN 0.357 nan 8.380 nan 0.000 0.487 237 F N -1.015 118.936 119.950 0.002 0.000 2.629 237 F HA 0.737 5.265 4.527 0.000 0.000 0.316 237 F C -1.055 174.767 175.800 0.036 0.000 1.081 237 F CA -1.149 56.856 58.000 0.009 0.000 0.954 237 F CB 1.296 40.283 39.000 -0.021 0.000 1.337 237 F HN 0.282 nan 8.300 nan 0.000 0.474 238 I N 0.894 121.648 120.570 0.308 0.000 2.656 238 I HA 0.850 5.020 4.170 0.001 0.000 0.292 238 I C -0.661 175.686 176.117 0.384 0.000 1.144 238 I CA -0.380 61.106 61.300 0.310 0.000 1.038 238 I CB 1.952 40.122 38.000 0.285 0.000 1.244 238 I HN 1.148 nan 8.210 nan 0.000 0.420 239 G N 4.792 113.725 108.800 0.222 0.000 2.441 239 G HA2 0.583 4.544 3.960 0.001 0.000 0.294 239 G HA3 0.583 4.544 3.960 0.001 0.000 0.294 239 G C -1.681 172.841 174.900 -0.631 0.000 1.393 239 G CA -0.096 44.786 45.100 -0.363 0.000 0.796 239 G HN 1.066 nan 8.290 nan 0.000 0.494 240 C N -1.150 117.691 119.300 -0.766 0.000 3.321 240 C HA 0.928 5.388 4.460 0.001 0.000 0.329 240 C C -1.712 173.058 174.990 -0.366 0.000 1.394 240 C CA -0.918 57.791 59.018 -0.516 0.000 1.291 240 C CB 1.749 29.078 27.740 -0.685 0.000 1.606 240 C HN 1.051 nan 8.230 nan 0.000 0.463 241 D N 0.550 120.828 120.400 -0.204 0.000 2.837 241 D HA 0.343 4.984 4.640 0.001 0.000 0.220 241 D C 0.503 176.755 176.300 -0.080 0.000 1.236 241 D CA -0.355 53.564 54.000 -0.135 0.000 0.838 241 D CB 2.058 42.829 40.800 -0.048 0.000 1.647 241 D HN 0.895 nan 8.370 nan 0.000 0.486 242 M N 1.369 120.929 119.600 -0.068 0.000 2.476 242 M HA 0.102 4.583 4.480 0.001 0.000 0.262 242 M C 0.499 176.765 176.300 -0.058 0.000 1.079 242 M CA 0.713 55.992 55.300 -0.035 0.000 1.104 242 M CB -0.049 32.550 32.600 -0.002 0.000 1.409 242 M HN -0.004 nan 8.290 nan 0.000 0.467 243 N N 1.756 120.393 118.700 -0.106 0.000 2.406 243 N HA 0.296 5.036 4.740 0.001 0.000 0.251 243 N C 0.686 176.114 175.510 -0.137 0.000 1.069 243 N CA 0.430 53.351 53.050 -0.215 0.000 0.947 243 N CB 1.503 39.645 38.487 -0.574 0.000 1.111 243 N HN 0.314 nan 8.380 nan 0.000 0.497 244 A N 4.571 127.330 122.820 -0.102 0.000 1.883 244 A HA -0.180 4.140 4.320 0.001 0.000 0.217 244 A C 1.827 179.390 177.584 -0.034 0.000 1.186 244 A CA 1.468 53.477 52.037 -0.047 0.000 0.624 244 A CB -0.358 18.621 19.000 -0.036 0.000 0.822 244 A HN 0.836 nan 8.150 nan 0.000 0.444 245 E N -1.247 118.908 120.200 -0.076 0.000 2.051 245 E HA -0.206 4.144 4.350 0.001 0.000 0.192 245 E C 1.954 178.622 176.600 0.114 0.000 0.991 245 E CA 1.484 57.876 56.400 -0.013 0.000 0.799 245 E CB -0.353 29.323 29.700 -0.041 0.000 0.748 245 E HN 0.753 nan 8.360 nan 0.000 0.449 246 Y N 0.488 120.775 120.300 -0.021 0.000 2.145 246 Y HA -0.180 4.370 4.550 0.000 0.000 0.286 246 Y C 2.443 178.319 175.900 -0.039 0.000 1.145 246 Y CA 0.319 58.398 58.100 -0.035 0.000 1.148 246 Y CB -1.084 37.342 38.460 -0.056 0.000 0.981 246 Y HN -0.102 nan 8.280 nan 0.000 0.507 247 V N 0.776 120.765 119.914 0.125 0.000 2.295 247 V HA -0.299 3.822 4.120 0.001 0.000 0.246 247 V C 2.098 178.225 176.094 0.056 0.000 1.049 247 V CA 2.042 64.374 62.300 0.053 0.000 1.024 247 V CB -0.628 31.212 31.823 0.028 0.000 0.648 247 V HN 0.393 nan 8.190 nan 0.000 0.447 248 N N -0.244 118.491 118.700 0.058 0.000 2.120 248 N HA -0.169 4.571 4.740 0.001 0.000 0.188 248 N C 1.909 177.472 175.510 0.088 0.000 1.024 248 N CA 1.096 54.182 53.050 0.060 0.000 0.852 248 N CB -0.416 38.089 38.487 0.029 0.000 1.003 248 N HN 0.379 nan 8.380 nan 0.000 0.424 249 Q N 0.777 120.627 119.800 0.083 0.000 2.079 249 Q HA 0.089 4.429 4.340 0.001 0.000 0.200 249 Q C 1.805 177.873 176.000 0.113 0.000 0.974 249 Q CA 1.211 57.073 55.803 0.099 0.000 0.840 249 Q CB -0.302 28.484 28.738 0.080 0.000 0.898 249 Q HN 0.358 nan 8.270 nan 0.000 0.430 250 A N 0.908 123.764 122.820 0.060 0.000 1.929 250 A HA -0.141 4.179 4.320 0.001 0.000 0.216 250 A C 1.854 179.453 177.584 0.025 0.000 1.176 250 A CA 1.334 53.375 52.037 0.006 0.000 0.628 250 A CB -0.446 18.522 19.000 -0.053 0.000 0.816 250 A HN 0.353 nan 8.150 nan 0.000 0.444 251 N N -1.005 117.731 118.700 0.061 0.000 2.223 251 N HA -0.122 4.618 4.740 0.001 0.000 0.185 251 N C 1.381 176.954 175.510 0.104 0.000 1.016 251 N CA 1.238 54.332 53.050 0.074 0.000 0.863 251 N CB -0.498 38.035 38.487 0.077 0.000 0.983 251 N HN 0.517 nan 8.380 nan 0.000 0.429 252 F N 1.744 121.692 119.950 -0.003 0.000 2.084 252 F HA -0.118 4.410 4.527 0.001 0.000 0.296 252 F C 2.214 178.008 175.800 -0.010 0.000 1.111 252 F CA 0.851 58.849 58.000 -0.003 0.000 1.224 252 F CB -0.492 38.507 39.000 -0.002 0.000 0.991 252 F HN -0.240 nan 8.300 nan 0.000 0.471 253 V N 0.794 120.728 119.914 0.032 0.000 2.287 253 V HA -0.336 3.785 4.120 0.001 0.000 0.248 253 V C 2.536 178.555 176.094 -0.124 0.000 1.053 253 V CA 2.095 64.350 62.300 -0.075 0.000 1.027 253 V CB -0.879 30.931 31.823 -0.020 0.000 0.646 253 V HN 0.369 nan 8.190 nan 0.000 0.447 254 L N 0.338 121.514 121.223 -0.078 0.000 2.079 254 L HA -0.193 4.147 4.340 0.001 0.000 0.210 254 L C 2.164 178.991 176.870 -0.072 0.000 1.081 254 L CA 1.495 56.304 54.840 -0.052 0.000 0.752 254 L CB -0.607 41.464 42.059 0.021 0.000 0.896 254 L HN 0.418 nan 8.230 nan 0.000 0.433 255 N N -0.157 118.468 118.700 -0.126 0.000 2.461 255 N HA -0.029 4.712 4.740 0.001 0.000 0.188 255 N C 0.292 175.675 175.510 -0.212 0.000 1.134 255 N CA 0.290 53.252 53.050 -0.146 0.000 0.878 255 N CB 0.248 38.661 38.487 -0.124 0.000 0.972 255 N HN 0.618 nan 8.380 nan 0.000 0.456 256 Q N 0.000 119.641 119.800 -0.266 0.000 2.315 256 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 256 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 256 Q CB 0.000 28.541 28.738 -0.328 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481