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 1bgy_1_D DATA FIRST_RESID 1 DATA SEQUENCE SDLELHPPSY PWSHRGLLSS LDHTSIRRGF QVYKQVCSSC HSMDYVAYRH DATA SEQUENCE LVGVCYTEDE AKALAEEVEV QDGPNEDGEM FMRPGKLSDY FPKPYPNPEA DATA SEQUENCE ARAANNGALP PDLSYIVRAR HGGEDYVFSL LTGYCEPPTG VSLREGLYFN DATA SEQUENCE PYFPGQAIGM APPIYNEVLE FDDGTPATMS QVAKDVCTFL RWAAEPEHDH DATA SEQUENCE RKRMGLKMLL MMGLLLPLVY AMKRHKWSVL KSRKLAYRPP K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.219 58.200 0.032 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 D N 2.238 122.661 120.400 0.040 0.000 2.168 2 D HA 0.340 4.980 4.640 0.000 0.000 0.246 2 D C 0.388 176.705 176.300 0.028 0.000 1.050 2 D CA -0.355 53.669 54.000 0.039 0.000 0.857 2 D CB 1.307 42.137 40.800 0.051 0.000 1.169 2 D HN 0.405 nan 8.370 nan 0.000 0.453 3 L N 2.093 123.329 121.223 0.022 0.000 2.559 3 L HA -0.028 4.312 4.340 0.000 0.000 0.282 3 L C 1.065 177.917 176.870 -0.031 0.000 1.232 3 L CA 0.705 55.548 54.840 0.005 0.000 0.885 3 L CB -0.089 41.973 42.059 0.006 0.000 1.131 3 L HN 0.409 nan 8.230 nan 0.000 0.498 4 E N 2.738 122.891 120.200 -0.079 0.000 2.171 4 E HA 0.456 4.806 4.350 0.000 0.000 0.271 4 E C -0.936 175.440 176.600 -0.373 0.000 0.916 4 E CA -1.067 55.240 56.400 -0.154 0.000 0.774 4 E CB 2.243 31.888 29.700 -0.091 0.000 1.128 4 E HN 0.215 nan 8.360 nan 0.000 0.403 5 L N 3.145 124.238 121.223 -0.217 0.000 2.436 5 L HA 0.215 4.555 4.340 0.000 0.000 0.265 5 L C -0.416 176.433 176.870 -0.035 0.000 1.168 5 L CA 0.012 54.775 54.840 -0.128 0.000 0.815 5 L CB 0.377 42.327 42.059 -0.181 0.000 1.109 5 L HN 0.623 nan 8.230 nan 0.000 0.462 6 H N 2.338 121.621 119.070 0.356 0.000 2.679 6 H HA 0.450 5.006 4.556 0.000 0.000 0.367 6 H C -2.178 173.259 175.328 0.181 0.000 1.162 6 H CA -2.077 54.130 56.048 0.265 0.000 1.181 6 H CB 1.091 30.964 29.762 0.186 0.000 1.693 6 H HN 0.430 nan 8.280 nan 0.000 0.538 7 P HA 0.098 nan 4.420 nan 0.000 0.268 7 P C -2.320 175.078 177.300 0.164 0.000 1.204 7 P CA -0.945 62.210 63.100 0.093 0.000 0.768 7 P CB -0.195 31.591 31.700 0.143 0.000 0.842 8 P HA 0.040 nan 4.420 nan 0.000 0.269 8 P C -0.053 177.329 177.300 0.136 0.000 1.217 8 P CA 0.018 63.180 63.100 0.104 0.000 0.783 8 P CB 0.410 32.081 31.700 -0.047 0.000 0.898 9 S N 1.029 116.758 115.700 0.048 0.000 4.087 9 S HA 0.168 4.638 4.470 0.000 0.000 0.213 9 S C -0.300 174.294 174.600 -0.010 0.000 1.415 9 S CA -0.239 58.014 58.200 0.088 0.000 0.893 9 S CB -1.680 61.556 63.200 0.061 0.000 1.529 9 S HN 0.229 nan 8.310 nan 0.000 0.457 10 Y N 3.168 123.378 120.300 -0.150 0.000 2.717 10 Y HA 0.076 4.626 4.550 0.000 0.000 0.330 10 Y C -1.938 173.483 175.900 -0.799 0.000 1.217 10 Y CA -1.378 56.405 58.100 -0.528 0.000 1.506 10 Y CB 0.219 38.156 38.460 -0.872 0.000 1.268 10 Y HN 0.376 nan 8.280 nan 0.000 0.561 11 P HA -0.124 nan 4.420 nan 0.000 0.255 11 P C -1.211 175.829 177.300 -0.434 0.000 1.173 11 P CA 0.798 63.702 63.100 -0.326 0.000 0.780 11 P CB -0.079 31.482 31.700 -0.231 0.000 0.758 12 W N 1.250 122.445 121.300 -0.175 0.000 2.781 12 W HA 0.238 4.898 4.660 0.000 0.000 0.345 12 W C 1.640 177.983 176.519 -0.293 0.000 1.085 12 W CA -0.554 56.585 57.345 -0.344 0.000 1.198 12 W CB 1.243 30.372 29.460 -0.551 0.000 1.423 12 W HN 0.230 nan 8.180 nan 0.000 0.532 13 S N -0.369 115.335 115.700 0.006 0.000 2.419 13 S HA -0.263 4.207 4.470 0.000 0.000 0.233 13 S C 1.153 175.808 174.600 0.092 0.000 1.016 13 S CA 1.632 59.861 58.200 0.049 0.000 0.974 13 S CB -0.593 62.665 63.200 0.096 0.000 0.786 13 S HN 0.665 nan 8.310 nan 0.000 0.492 14 H N -0.285 118.855 119.070 0.117 0.000 2.551 14 H HA 0.392 4.948 4.556 0.000 0.000 0.271 14 H C 1.933 177.339 175.328 0.129 0.000 0.984 14 H CA -0.063 56.050 56.048 0.108 0.000 1.164 14 H CB -0.354 29.423 29.762 0.024 0.000 1.437 14 H HN 0.349 nan 8.280 nan 0.000 0.550 15 R N 1.568 122.139 120.500 0.118 0.000 2.154 15 R HA -0.070 4.270 4.340 0.000 0.000 0.248 15 R C 0.807 177.176 176.300 0.115 0.000 1.155 15 R CA 1.096 57.275 56.100 0.133 0.000 0.979 15 R CB -0.150 30.226 30.300 0.126 0.000 0.869 15 R HN 0.349 nan 8.270 nan 0.000 0.452 16 G N -0.453 108.408 108.800 0.103 0.000 2.448 16 G HA2 0.229 4.189 3.960 0.000 0.000 0.285 16 G HA3 0.229 4.189 3.960 0.000 0.000 0.285 16 G C 0.851 175.788 174.900 0.062 0.000 1.176 16 G CA -0.738 44.404 45.100 0.069 0.000 0.852 16 G HN 0.071 nan 8.290 nan 0.000 0.530 17 L N 0.634 121.875 121.223 0.031 0.000 1.978 17 L HA -0.194 4.146 4.340 0.000 0.000 0.218 17 L C 2.688 179.557 176.870 -0.001 0.000 1.075 17 L CA 1.569 56.413 54.840 0.007 0.000 0.767 17 L CB -0.422 41.635 42.059 -0.003 0.000 0.890 17 L HN 0.531 nan 8.230 nan 0.000 0.434 18 L N -1.728 119.500 121.223 0.009 0.000 2.418 18 L HA 0.037 4.377 4.340 0.000 0.000 0.218 18 L C 1.378 178.266 176.870 0.029 0.000 1.125 18 L CA -0.259 54.584 54.840 0.004 0.000 0.835 18 L CB -0.413 41.648 42.059 0.003 0.000 0.953 18 L HN 0.043 nan 8.230 nan 0.000 0.454 19 S N 0.451 116.189 115.700 0.063 0.000 2.563 19 S HA 0.162 4.632 4.470 0.000 0.000 0.284 19 S C 0.422 175.121 174.600 0.164 0.000 1.331 19 S CA -0.096 58.169 58.200 0.107 0.000 1.047 19 S CB 0.740 64.016 63.200 0.126 0.000 0.859 19 S HN 0.464 nan 8.310 nan 0.000 0.514 20 S N 3.269 119.067 115.700 0.164 0.000 2.715 20 S HA 0.593 5.063 4.470 0.000 0.000 0.307 20 S C -0.376 174.303 174.600 0.132 0.000 1.119 20 S CA -1.034 57.296 58.200 0.217 0.000 0.937 20 S CB 0.428 63.690 63.200 0.104 0.000 1.150 20 S HN 0.555 nan 8.310 nan 0.000 0.521 21 L N 1.986 123.206 121.223 -0.005 0.000 2.485 21 L HA 0.201 4.541 4.340 0.000 0.000 0.275 21 L C -0.012 176.709 176.870 -0.249 0.000 1.207 21 L CA 0.252 54.958 54.840 -0.223 0.000 0.855 21 L CB 0.325 42.192 42.059 -0.320 0.000 1.114 21 L HN 0.795 nan 8.230 nan 0.000 0.485 22 D N 2.213 122.511 120.400 -0.170 0.000 2.443 22 D HA 0.087 4.727 4.640 0.000 0.000 0.221 22 D C 1.241 177.425 176.300 -0.194 0.000 1.097 22 D CA -0.304 53.608 54.000 -0.147 0.000 0.865 22 D CB 0.558 41.344 40.800 -0.022 0.000 1.034 22 D HN 0.370 nan 8.370 nan 0.000 0.511 23 H N 2.097 121.141 119.070 -0.044 0.000 2.352 23 H HA -0.115 4.441 4.556 0.000 0.000 0.299 23 H C 1.388 176.646 175.328 -0.116 0.000 1.097 23 H CA 1.624 57.614 56.048 -0.096 0.000 1.311 23 H CB -0.241 29.451 29.762 -0.115 0.000 1.377 23 H HN 0.403 nan 8.280 nan 0.000 0.504 24 T N 0.505 115.069 114.554 0.015 0.000 2.624 24 T HA -0.241 4.109 4.350 0.000 0.000 0.268 24 T C 2.331 176.981 174.700 -0.083 0.000 1.041 24 T CA 1.900 63.963 62.100 -0.062 0.000 1.159 24 T CB -0.515 68.317 68.868 -0.060 0.000 0.863 24 T HN 0.338 nan 8.240 nan 0.000 0.434 25 S N 0.463 116.128 115.700 -0.058 0.000 2.368 25 S HA -0.147 4.323 4.470 0.000 0.000 0.226 25 S C 1.983 176.582 174.600 -0.003 0.000 1.044 25 S CA 1.323 59.498 58.200 -0.041 0.000 1.062 25 S CB -0.638 62.571 63.200 0.015 0.000 0.931 25 S HN 0.411 nan 8.310 nan 0.000 0.440 26 I N 1.092 121.666 120.570 0.006 0.000 2.053 26 I HA -0.287 3.883 4.170 0.000 0.000 0.236 26 I C 2.821 179.001 176.117 0.105 0.000 1.038 26 I CA 1.907 63.248 61.300 0.069 0.000 1.304 26 I CB -0.778 37.183 38.000 -0.066 0.000 1.023 26 I HN 0.379 nan 8.210 nan 0.000 0.395 27 R N 0.564 121.053 120.500 -0.019 0.000 2.249 27 R HA -0.287 4.053 4.340 0.000 0.000 0.229 27 R C 2.414 178.744 176.300 0.051 0.000 1.104 27 R CA 2.480 58.545 56.100 -0.058 0.000 0.876 27 R CB -0.570 29.587 30.300 -0.238 0.000 0.871 27 R HN 0.397 nan 8.270 nan 0.000 0.426 28 R N -1.162 119.272 120.500 -0.109 0.000 2.196 28 R HA -0.221 4.119 4.340 0.000 0.000 0.234 28 R C 2.399 178.721 176.300 0.037 0.000 1.113 28 R CA 1.829 57.752 56.100 -0.295 0.000 0.899 28 R CB -1.400 28.466 30.300 -0.723 0.000 0.863 28 R HN 0.546 nan 8.270 nan 0.000 0.430 29 G N 1.149 109.978 108.800 0.049 0.000 2.597 29 G HA2 -0.364 3.596 3.960 0.000 0.000 0.222 29 G HA3 -0.364 3.596 3.960 0.000 0.000 0.222 29 G C 1.267 176.160 174.900 -0.012 0.000 1.135 29 G CA 1.189 46.377 45.100 0.147 0.000 0.759 29 G HN 0.315 nan 8.290 nan 0.000 0.595 30 F N 1.374 121.134 119.950 -0.316 0.000 2.027 30 F HA -0.203 4.324 4.527 0.000 0.000 0.297 30 F C 2.997 178.606 175.800 -0.318 0.000 1.129 30 F CA 2.415 59.958 58.000 -0.763 0.000 1.195 30 F CB -0.480 38.260 39.000 -0.432 0.000 0.960 30 F HN 0.114 nan 8.300 nan 0.000 0.485 31 Q N 0.439 120.235 119.800 -0.007 0.000 2.062 31 Q HA -0.220 4.120 4.340 0.000 0.000 0.209 31 Q C 2.441 178.350 176.000 -0.152 0.000 0.996 31 Q CA 2.412 58.183 55.803 -0.053 0.000 0.859 31 Q CB -1.306 27.562 28.738 0.217 0.000 0.920 31 Q HN 0.480 nan 8.270 nan 0.000 0.415 32 V N 0.423 120.347 119.914 0.016 0.000 2.278 32 V HA -0.320 3.800 4.120 0.000 0.000 0.251 32 V C 2.139 178.165 176.094 -0.114 0.000 1.062 32 V CA 2.400 64.692 62.300 -0.012 0.000 1.038 32 V CB -1.240 30.652 31.823 0.115 0.000 0.646 32 V HN 0.348 nan 8.190 nan 0.000 0.447 33 Y N 1.439 121.569 120.300 -0.284 0.000 2.114 33 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 33 Y C 2.718 178.411 175.900 -0.345 0.000 1.143 33 Y CA 2.339 60.277 58.100 -0.271 0.000 1.135 33 Y CB -0.407 37.872 38.460 -0.302 0.000 0.980 33 Y HN 0.075 nan 8.280 nan 0.000 0.499 34 K N -0.448 119.502 120.400 -0.750 0.000 2.113 34 K HA -0.225 4.095 4.320 0.000 0.000 0.208 34 K C 1.748 178.040 176.600 -0.514 0.000 1.047 34 K CA 1.952 57.785 56.287 -0.758 0.000 0.928 34 K CB 0.019 32.094 32.500 -0.708 0.000 0.716 34 K HN 0.446 nan 8.250 nan 0.000 0.446 35 Q N -0.479 119.092 119.800 -0.382 0.000 2.287 35 Q HA 0.014 4.354 4.340 0.000 0.000 0.201 35 Q C 2.211 178.056 176.000 -0.259 0.000 0.946 35 Q CA 0.776 56.413 55.803 -0.278 0.000 0.868 35 Q CB 0.045 28.647 28.738 -0.226 0.000 0.967 35 Q HN 0.140 nan 8.270 nan 0.000 0.516 36 V N -0.574 119.190 119.914 -0.249 0.000 2.591 36 V HA -0.118 4.002 4.120 0.000 0.000 0.249 36 V C 1.922 177.903 176.094 -0.188 0.000 1.053 36 V CA 1.210 63.395 62.300 -0.192 0.000 1.068 36 V CB -0.047 31.686 31.823 -0.150 0.000 0.689 36 V HN 0.262 nan 8.190 nan 0.000 0.462 37 C N -1.866 117.263 119.300 -0.286 0.000 3.449 37 C HA 0.163 4.623 4.460 0.000 0.000 0.404 37 C C 2.958 177.699 174.990 -0.414 0.000 1.383 37 C CA 0.457 59.335 59.018 -0.233 0.000 1.936 37 C CB 0.088 27.811 27.740 -0.028 0.000 2.738 37 C HN 0.521 nan 8.230 nan 0.000 0.663 38 S N 1.977 117.228 115.700 -0.749 0.000 2.419 38 S HA -0.150 4.320 4.470 0.000 0.000 0.235 38 S C 2.047 176.473 174.600 -0.291 0.000 1.019 38 S CA 2.113 59.936 58.200 -0.628 0.000 0.982 38 S CB -0.221 62.609 63.200 -0.617 0.000 0.789 38 S HN 0.781 nan 8.310 nan 0.000 0.490 39 S N 0.226 115.768 115.700 -0.263 0.000 2.400 39 S HA -0.131 4.339 4.470 0.000 0.000 0.232 39 S C 1.908 176.386 174.600 -0.204 0.000 1.025 39 S CA 1.242 59.310 58.200 -0.219 0.000 0.993 39 S CB -1.032 62.064 63.200 -0.172 0.000 0.808 39 S HN 0.866 nan 8.310 nan 0.000 0.478 40 C N -1.756 117.464 119.300 -0.133 0.000 4.049 40 C HA 0.498 4.958 4.460 0.000 0.000 0.493 40 C C 0.305 175.352 174.990 0.095 0.000 1.535 40 C CA -0.920 58.106 59.018 0.014 0.000 2.218 40 C CB -0.728 27.035 27.740 0.038 0.000 3.323 40 C HN 0.435 nan 8.230 nan 0.000 0.654 41 H N 2.684 121.846 119.070 0.154 0.000 2.457 41 H HA 0.637 5.193 4.556 0.000 0.000 0.335 41 H C -0.023 175.466 175.328 0.268 0.000 1.115 41 H CA 0.233 56.407 56.048 0.210 0.000 1.219 41 H CB 1.855 31.753 29.762 0.227 0.000 1.471 41 H HN 0.473 nan 8.280 nan 0.000 0.491 42 S N 1.976 117.901 115.700 0.375 0.000 2.687 42 S HA 0.573 5.043 4.470 0.000 0.000 0.283 42 S C 0.257 175.016 174.600 0.266 0.000 1.170 42 S CA -1.022 57.374 58.200 0.328 0.000 1.008 42 S CB 1.946 65.277 63.200 0.219 0.000 1.026 42 S HN 0.604 nan 8.310 nan 0.000 0.541 43 M N 1.712 121.465 119.600 0.255 0.000 1.949 43 M HA 0.274 4.754 4.480 0.000 0.000 0.234 43 M C -0.419 175.883 176.300 0.003 0.000 0.855 43 M CA -0.232 55.124 55.300 0.093 0.000 0.800 43 M CB 0.741 33.372 32.600 0.052 0.000 1.697 43 M HN 0.748 nan 8.290 nan 0.000 0.357 44 D N 1.331 121.630 120.400 -0.168 0.000 2.117 44 D HA -0.125 4.515 4.640 0.000 0.000 0.198 44 D C 0.719 176.706 176.300 -0.522 0.000 0.982 44 D CA 1.868 55.633 54.000 -0.391 0.000 0.828 44 D CB 0.208 40.606 40.800 -0.671 0.000 0.967 44 D HN 0.603 nan 8.370 nan 0.000 0.464 45 Y N 0.667 120.936 120.300 -0.052 0.000 2.546 45 Y HA 0.066 4.616 4.550 0.000 0.000 0.287 45 Y C 0.848 176.816 175.900 0.112 0.000 1.158 45 Y CA -0.110 57.960 58.100 -0.050 0.000 1.307 45 Y CB -0.078 38.341 38.460 -0.069 0.000 1.036 45 Y HN -0.280 nan 8.280 nan 0.000 0.532 46 V N 1.067 120.982 119.914 0.002 0.000 2.432 46 V HA 0.555 4.675 4.120 0.000 0.000 0.271 46 V C 0.600 176.408 176.094 -0.478 0.000 1.046 46 V CA -1.037 61.069 62.300 -0.322 0.000 0.945 46 V CB 0.227 31.655 31.823 -0.658 0.000 0.992 46 V HN 0.259 nan 8.190 nan 0.000 0.471 47 A N 3.772 126.348 122.820 -0.407 0.000 2.301 47 A HA 0.605 4.925 4.320 0.000 0.000 0.287 47 A C -0.184 177.262 177.584 -0.230 0.000 1.274 47 A CA -0.314 51.415 52.037 -0.513 0.000 0.865 47 A CB 0.227 18.867 19.000 -0.599 0.000 1.324 47 A HN 0.731 nan 8.150 nan 0.000 0.508 48 Y N 0.278 120.536 120.300 -0.071 0.000 2.882 48 Y HA 0.197 4.747 4.550 0.000 0.000 0.361 48 Y C 1.209 176.924 175.900 -0.309 0.000 1.058 48 Y CA 0.060 58.161 58.100 0.002 0.000 1.575 48 Y CB -0.116 38.435 38.460 0.151 0.000 1.383 48 Y HN 0.523 nan 8.280 nan 0.000 0.515 49 R N -0.938 119.378 120.500 -0.306 0.000 4.231 49 R HA 0.210 4.550 4.340 0.000 0.000 0.250 49 R C -0.257 175.958 176.300 -0.143 0.000 1.600 49 R CA -0.114 55.885 56.100 -0.168 0.000 1.523 49 R CB -0.472 29.790 30.300 -0.064 0.000 1.422 49 R HN 0.392 nan 8.270 nan 0.000 0.759 50 H N 1.060 120.196 119.070 0.111 0.000 2.547 50 H HA 0.078 4.634 4.556 0.000 0.000 0.272 50 H C 1.818 177.172 175.328 0.044 0.000 0.971 50 H CA 0.132 56.194 56.048 0.024 0.000 1.245 50 H CB 0.203 29.928 29.762 -0.062 0.000 1.440 50 H HN 0.223 nan 8.280 nan 0.000 0.540 51 L N 0.421 121.743 121.223 0.165 0.000 2.386 51 L HA -0.374 3.966 4.340 0.000 0.000 0.248 51 L C 2.337 179.238 176.870 0.051 0.000 1.129 51 L CA 2.396 57.304 54.840 0.114 0.000 0.812 51 L CB -1.322 40.779 42.059 0.070 0.000 0.995 51 L HN 0.128 nan 8.230 nan 0.000 0.419 52 V N -0.869 119.065 119.914 0.033 0.000 2.649 52 V HA -0.026 4.094 4.120 0.000 0.000 0.248 52 V C 2.489 178.549 176.094 -0.056 0.000 1.054 52 V CA 1.516 63.803 62.300 -0.022 0.000 1.073 52 V CB -1.045 30.785 31.823 0.012 0.000 0.699 52 V HN 0.663 nan 8.190 nan 0.000 0.463 53 G N 0.314 109.152 108.800 0.064 0.000 2.422 53 G HA2 -0.128 3.832 3.960 0.000 0.000 0.218 53 G HA3 -0.128 3.832 3.960 0.000 0.000 0.218 53 G C 1.261 176.124 174.900 -0.061 0.000 1.146 53 G CA 1.491 46.681 45.100 0.149 0.000 0.769 53 G HN 0.476 nan 8.290 nan 0.000 0.547 54 V N -1.268 118.570 119.914 -0.126 0.000 3.346 54 V HA 0.198 4.318 4.120 0.000 0.000 0.309 54 V C 1.460 177.386 176.094 -0.278 0.000 1.457 54 V CA -0.068 62.120 62.300 -0.187 0.000 1.069 54 V CB 0.100 31.856 31.823 -0.111 0.000 0.944 54 V HN 0.450 nan 8.190 nan 0.000 0.449 55 C N 0.066 119.205 119.300 -0.268 0.000 4.570 55 C HA -0.251 4.209 4.460 0.000 0.000 0.280 55 C C 0.798 175.662 174.990 -0.210 0.000 1.622 55 C CA 0.128 58.989 59.018 -0.262 0.000 1.837 55 C CB -2.410 25.152 27.740 -0.297 0.000 1.869 55 C HN 0.615 nan 8.230 nan 0.000 0.686 56 Y N 1.659 121.906 120.300 -0.088 0.000 2.465 56 Y HA 0.322 4.872 4.550 0.000 0.000 0.331 56 Y C 1.466 177.353 175.900 -0.021 0.000 1.102 56 Y CA 1.018 59.085 58.100 -0.055 0.000 1.358 56 Y CB 0.525 38.950 38.460 -0.059 0.000 1.213 56 Y HN 0.277 nan 8.280 nan 0.000 0.525 57 T N 1.974 116.614 114.554 0.143 0.000 2.640 57 T HA -0.084 4.266 4.350 0.000 0.000 0.316 57 T C 1.445 176.202 174.700 0.096 0.000 1.036 57 T CA -0.286 61.865 62.100 0.084 0.000 1.009 57 T CB 0.449 69.352 68.868 0.058 0.000 1.017 57 T HN 0.798 nan 8.240 nan 0.000 0.530 58 E N -0.128 120.108 120.200 0.060 0.000 2.072 58 E HA -0.154 4.196 4.350 0.000 0.000 0.190 58 E C 1.385 178.011 176.600 0.043 0.000 0.982 58 E CA 0.957 57.387 56.400 0.050 0.000 0.803 58 E CB 0.038 29.757 29.700 0.032 0.000 0.755 58 E HN 0.473 nan 8.360 nan 0.000 0.453 59 D N 0.419 120.842 120.400 0.039 0.000 2.144 59 D HA -0.161 4.479 4.640 0.000 0.000 0.200 59 D C 1.729 178.053 176.300 0.040 0.000 0.978 59 D CA 0.766 54.784 54.000 0.030 0.000 0.833 59 D CB -0.230 40.585 40.800 0.026 0.000 0.961 59 D HN 0.291 nan 8.370 nan 0.000 0.470 60 E N 0.528 120.769 120.200 0.068 0.000 2.023 60 E HA -0.167 4.183 4.350 0.000 0.000 0.196 60 E C 1.949 178.581 176.600 0.054 0.000 1.003 60 E CA 1.244 57.702 56.400 0.096 0.000 0.809 60 E CB 0.013 29.827 29.700 0.190 0.000 0.755 60 E HN 0.174 nan 8.360 nan 0.000 0.449 61 A N 0.899 123.761 122.820 0.071 0.000 2.014 61 A HA -0.133 4.187 4.320 0.000 0.000 0.218 61 A C 1.993 179.601 177.584 0.041 0.000 1.163 61 A CA 1.419 53.487 52.037 0.051 0.000 0.652 61 A CB -0.354 18.739 19.000 0.156 0.000 0.808 61 A HN 0.209 nan 8.150 nan 0.000 0.449 62 K N 0.245 120.659 120.400 0.024 0.000 1.991 62 K HA -0.147 4.173 4.320 0.000 0.000 0.212 62 K C 2.120 178.693 176.600 -0.046 0.000 1.049 62 K CA 1.677 57.955 56.287 -0.014 0.000 0.932 62 K CB -0.472 32.024 32.500 -0.006 0.000 0.717 62 K HN 0.289 nan 8.250 nan 0.000 0.441 63 A N 1.055 123.859 122.820 -0.027 0.000 1.917 63 A HA -0.192 4.128 4.320 0.000 0.000 0.219 63 A C 2.159 179.712 177.584 -0.052 0.000 1.182 63 A CA 1.827 53.844 52.037 -0.034 0.000 0.633 63 A CB -0.769 18.224 19.000 -0.011 0.000 0.819 63 A HN 0.455 nan 8.150 nan 0.000 0.448 64 L N -0.832 120.364 121.223 -0.046 0.000 2.093 64 L HA 0.018 4.358 4.340 0.000 0.000 0.208 64 L C 2.586 179.417 176.870 -0.066 0.000 1.085 64 L CA 1.896 56.715 54.840 -0.035 0.000 0.755 64 L CB -0.362 41.649 42.059 -0.080 0.000 0.904 64 L HN 0.324 nan 8.230 nan 0.000 0.435 65 A N -1.382 121.324 122.820 -0.189 0.000 2.072 65 A HA -0.064 4.256 4.320 0.000 0.000 0.216 65 A C 2.084 179.391 177.584 -0.462 0.000 1.156 65 A CA 0.937 52.555 52.037 -0.699 0.000 0.701 65 A CB -0.365 18.258 19.000 -0.628 0.000 0.816 65 A HN 0.551 nan 8.150 nan 0.000 0.458 66 E N 0.360 120.421 120.200 -0.230 0.000 2.046 66 E HA -0.199 4.151 4.350 0.000 0.000 0.190 66 E C 1.964 178.488 176.600 -0.127 0.000 0.982 66 E CA 1.351 57.659 56.400 -0.154 0.000 0.800 66 E CB -0.196 29.448 29.700 -0.093 0.000 0.756 66 E HN 0.934 nan 8.360 nan 0.000 0.449 67 E N 0.996 121.133 120.200 -0.105 0.000 2.106 67 E HA -0.132 4.218 4.350 0.000 0.000 0.192 67 E C 2.115 178.667 176.600 -0.081 0.000 0.984 67 E CA 1.259 57.614 56.400 -0.075 0.000 0.806 67 E CB -0.317 29.351 29.700 -0.054 0.000 0.750 67 E HN 0.022 nan 8.360 nan 0.000 0.458 68 V N 2.631 122.480 119.914 -0.109 0.000 2.490 68 V HA -0.247 3.873 4.120 0.000 0.000 0.250 68 V C 2.430 178.477 176.094 -0.079 0.000 1.061 68 V CA 2.169 64.425 62.300 -0.074 0.000 1.064 68 V CB -0.988 30.842 31.823 0.012 0.000 0.670 68 V HN 0.471 nan 8.190 nan 0.000 0.461 69 E N -0.014 120.107 120.200 -0.131 0.000 2.371 69 E HA -0.064 4.286 4.350 0.000 0.000 0.194 69 E C 2.120 178.682 176.600 -0.063 0.000 1.012 69 E CA 0.857 57.205 56.400 -0.088 0.000 0.860 69 E CB 0.071 29.705 29.700 -0.109 0.000 0.811 69 E HN 0.417 nan 8.360 nan 0.000 0.502 70 V N 1.208 121.084 119.914 -0.063 0.000 2.407 70 V HA -0.219 3.901 4.120 0.000 0.000 0.245 70 V C 2.452 178.526 176.094 -0.034 0.000 1.041 70 V CA 2.226 64.500 62.300 -0.044 0.000 1.040 70 V CB 0.225 32.024 31.823 -0.040 0.000 0.671 70 V HN 0.361 nan 8.190 nan 0.000 0.455 71 Q N -1.127 118.651 119.800 -0.037 0.000 2.107 71 Q HA -0.154 4.186 4.340 0.000 0.000 0.195 71 Q C 1.900 177.883 176.000 -0.028 0.000 0.964 71 Q CA 1.667 57.450 55.803 -0.033 0.000 0.833 71 Q CB -0.143 28.571 28.738 -0.039 0.000 0.910 71 Q HN 0.587 nan 8.270 nan 0.000 0.465 72 D N -0.141 120.244 120.400 -0.026 0.000 2.327 72 D HA 0.076 4.716 4.640 0.000 0.000 0.205 72 D C 0.677 176.977 176.300 -0.002 0.000 0.989 72 D CA 0.826 54.817 54.000 -0.014 0.000 0.873 72 D CB -0.194 40.602 40.800 -0.007 0.000 0.955 72 D HN 0.411 nan 8.370 nan 0.000 0.515 73 G N 1.263 110.057 108.800 -0.010 0.000 2.653 73 G HA2 -0.252 3.708 3.960 0.000 0.000 1.023 73 G HA3 -0.252 3.708 3.960 0.000 0.000 1.023 73 G C -1.674 173.224 174.900 -0.003 0.000 1.361 73 G CA 0.037 45.128 45.100 -0.015 0.000 0.889 73 G HN 0.173 nan 8.290 nan 0.000 0.517 74 P HA 0.018 nan 4.420 nan 0.000 0.244 74 P C 0.968 178.258 177.300 -0.017 0.000 1.211 74 P CA 0.904 63.992 63.100 -0.019 0.000 0.760 74 P CB -0.186 31.480 31.700 -0.056 0.000 0.961 75 N N -0.141 118.553 118.700 -0.009 0.000 2.409 75 N HA -0.123 4.617 4.740 0.000 0.000 0.179 75 N C 1.630 177.150 175.510 0.016 0.000 1.032 75 N CA 0.528 53.581 53.050 0.005 0.000 0.898 75 N CB -0.279 38.212 38.487 0.007 0.000 0.971 75 N HN 0.314 nan 8.380 nan 0.000 0.441 76 E N 0.277 120.488 120.200 0.018 0.000 2.400 76 E HA -0.097 4.253 4.350 0.000 0.000 0.195 76 E C 0.855 177.478 176.600 0.038 0.000 1.012 76 E CA 0.475 56.892 56.400 0.029 0.000 0.875 76 E CB 0.268 29.985 29.700 0.027 0.000 0.859 76 E HN 0.174 nan 8.360 nan 0.000 0.498 77 D N -0.697 119.724 120.400 0.034 0.000 2.277 77 D HA 0.041 4.681 4.640 0.000 0.000 0.209 77 D C 1.139 177.457 176.300 0.029 0.000 0.970 77 D CA 1.374 55.398 54.000 0.039 0.000 0.874 77 D CB 0.787 41.613 40.800 0.044 0.000 0.982 77 D HN 0.323 nan 8.370 nan 0.000 0.504 78 G N 0.713 109.525 108.800 0.020 0.000 2.234 78 G HA2 -0.154 3.806 3.960 0.000 0.000 0.153 78 G HA3 -0.154 3.806 3.960 0.000 0.000 0.153 78 G C -0.050 174.855 174.900 0.009 0.000 1.013 78 G CA -0.356 44.757 45.100 0.022 0.000 0.712 78 G HN 0.225 nan 8.290 nan 0.000 0.491 79 E N 2.456 122.642 120.200 -0.024 0.000 1.964 79 E HA 0.254 4.604 4.350 0.000 0.000 0.264 79 E C 2.168 178.719 176.600 -0.082 0.000 1.120 79 E CA -0.390 55.956 56.400 -0.090 0.000 1.061 79 E CB -0.106 29.498 29.700 -0.160 0.000 1.190 79 E HN 0.534 nan 8.360 nan 0.000 0.459 80 M N 1.105 120.721 119.600 0.025 0.000 3.092 80 M HA -0.264 4.216 4.480 0.000 0.000 0.270 80 M C 1.616 177.983 176.300 0.111 0.000 1.042 80 M CA 2.024 57.387 55.300 0.105 0.000 1.052 80 M CB -1.478 31.243 32.600 0.201 0.000 1.250 80 M HN 0.396 nan 8.290 nan 0.000 0.529 81 F N -0.176 119.780 119.950 0.010 0.000 2.913 81 F HA 0.592 5.119 4.527 0.000 0.000 0.293 81 F C 0.122 175.926 175.800 0.006 0.000 1.223 81 F CA -0.673 57.331 58.000 0.007 0.000 1.393 81 F CB -0.602 38.402 39.000 0.006 0.000 1.102 81 F HN 0.046 nan 8.300 nan 0.000 0.524 82 M N 1.909 121.354 119.600 -0.258 0.000 2.423 82 M HA 0.496 4.976 4.480 0.000 0.000 0.335 82 M C -0.134 176.104 176.300 -0.102 0.000 1.177 82 M CA -0.287 54.862 55.300 -0.252 0.000 1.038 82 M CB 1.953 34.404 32.600 -0.248 0.000 1.641 82 M HN 0.424 nan 8.290 nan 0.000 0.455 83 R N 1.751 122.201 120.500 -0.083 0.000 3.145 83 R HA 0.598 4.938 4.340 0.000 0.000 0.253 83 R C -2.601 173.664 176.300 -0.057 0.000 1.289 83 R CA -1.494 54.577 56.100 -0.047 0.000 1.030 83 R CB 0.627 30.918 30.300 -0.016 0.000 1.387 83 R HN 0.403 nan 8.270 nan 0.000 0.466 84 P HA -0.039 nan 4.420 nan 0.000 0.267 84 P C 0.309 177.575 177.300 -0.057 0.000 1.195 84 P CA 0.989 64.053 63.100 -0.059 0.000 0.773 84 P CB 0.462 32.135 31.700 -0.045 0.000 0.837 85 G N 1.305 110.065 108.800 -0.068 0.000 2.906 85 G HA2 -0.138 3.822 3.960 0.000 0.000 0.196 85 G HA3 -0.138 3.822 3.960 0.000 0.000 0.196 85 G C -0.263 174.598 174.900 -0.065 0.000 2.215 85 G CA -0.458 44.609 45.100 -0.056 0.000 1.518 85 G HN 0.536 nan 8.290 nan 0.000 0.495 86 K N 0.600 120.958 120.400 -0.070 0.000 2.414 86 K HA 0.446 4.766 4.320 0.000 0.000 0.272 86 K C 0.622 177.176 176.600 -0.076 0.000 0.993 86 K CA 0.229 56.479 56.287 -0.062 0.000 0.964 86 K CB 0.785 33.253 32.500 -0.053 0.000 0.925 86 K HN 0.218 nan 8.250 nan 0.000 0.487 87 L N 1.018 122.213 121.223 -0.047 0.000 2.781 87 L HA 0.075 4.415 4.340 0.000 0.000 0.245 87 L C 1.745 178.599 176.870 -0.027 0.000 1.118 87 L CA 0.478 55.299 54.840 -0.032 0.000 0.918 87 L CB 0.073 42.123 42.059 -0.014 0.000 1.246 87 L HN 0.619 nan 8.230 nan 0.000 0.526 88 S N -0.658 115.021 115.700 -0.035 0.000 2.561 88 S HA 0.002 4.472 4.470 0.000 0.000 0.225 88 S C 0.531 175.086 174.600 -0.076 0.000 0.977 88 S CA -0.035 58.127 58.200 -0.064 0.000 0.926 88 S CB -0.419 62.775 63.200 -0.009 0.000 0.769 88 S HN 0.271 nan 8.310 nan 0.000 0.533 89 D N 1.179 121.584 120.400 0.008 0.000 2.382 89 D HA 0.194 4.834 4.640 0.000 0.000 0.245 89 D C -0.492 175.924 176.300 0.193 0.000 1.120 89 D CA 0.274 54.342 54.000 0.115 0.000 0.890 89 D CB 0.378 41.236 40.800 0.095 0.000 1.201 89 D HN 0.309 nan 8.370 nan 0.000 0.433 90 Y N 0.669 121.117 120.300 0.246 0.000 2.354 90 Y HA 0.191 4.741 4.550 0.000 0.000 0.322 90 Y C 0.820 177.006 175.900 0.477 0.000 1.253 90 Y CA -0.887 57.378 58.100 0.274 0.000 1.272 90 Y CB 0.499 39.015 38.460 0.093 0.000 1.255 90 Y HN 0.194 nan 8.280 nan 0.000 0.500 91 F N 2.389 122.536 119.950 0.328 0.000 2.623 91 F HA -0.014 4.513 4.527 0.000 0.000 0.381 91 F C -1.897 174.059 175.800 0.259 0.000 1.081 91 F CA -2.212 55.959 58.000 0.284 0.000 1.293 91 F CB -0.734 38.395 39.000 0.215 0.000 1.006 91 F HN 0.218 nan 8.300 nan 0.000 0.578 92 P HA 0.089 nan 4.420 nan 0.000 0.282 92 P C -0.590 176.809 177.300 0.165 0.000 1.274 92 P CA -0.396 62.837 63.100 0.223 0.000 0.770 92 P CB 0.396 32.184 31.700 0.147 0.000 0.867 93 K N 5.969 126.453 120.400 0.141 0.000 2.430 93 K HA -0.006 4.314 4.320 0.000 0.000 0.280 93 K C -1.535 175.088 176.600 0.037 0.000 1.063 93 K CA -0.820 55.537 56.287 0.118 0.000 1.071 93 K CB -0.099 32.469 32.500 0.114 0.000 0.899 93 K HN 0.329 nan 8.250 nan 0.000 0.473 94 P HA -0.188 nan 4.420 nan 0.000 0.217 94 P C -0.492 176.487 177.300 -0.535 0.000 1.158 94 P CA 1.697 64.592 63.100 -0.342 0.000 0.887 94 P CB 0.064 31.519 31.700 -0.409 0.000 0.792 95 Y N -4.473 115.853 120.300 0.042 0.000 2.545 95 Y HA 0.353 4.903 4.550 0.000 0.000 0.348 95 Y C -1.430 174.493 175.900 0.038 0.000 1.002 95 Y CA -2.921 55.199 58.100 0.034 0.000 1.039 95 Y CB -0.428 38.050 38.460 0.030 0.000 1.271 95 Y HN -0.270 nan 8.280 nan 0.000 0.467 96 P HA -0.227 nan 4.420 nan 0.000 0.219 96 P C -0.177 177.190 177.300 0.113 0.000 1.158 96 P CA 1.858 65.030 63.100 0.119 0.000 0.895 96 P CB 0.342 32.100 31.700 0.097 0.000 0.792 97 N N -4.314 114.459 118.700 0.122 0.000 2.635 97 N HA 0.139 4.879 4.740 0.000 0.000 0.260 97 N C -2.319 173.225 175.510 0.056 0.000 1.078 97 N CA -1.640 51.460 53.050 0.084 0.000 1.012 97 N CB 0.683 39.204 38.487 0.057 0.000 1.677 97 N HN -0.339 nan 8.380 nan 0.000 0.514 98 P HA -0.339 nan 4.420 nan 0.000 0.233 98 P C 0.722 177.999 177.300 -0.038 0.000 1.100 98 P CA 1.846 64.953 63.100 0.012 0.000 1.009 98 P CB 0.266 31.985 31.700 0.030 0.000 0.759 99 E N -0.928 119.262 120.200 -0.018 0.000 2.070 99 E HA -0.234 4.116 4.350 0.000 0.000 0.197 99 E C 2.051 178.611 176.600 -0.067 0.000 1.004 99 E CA 1.693 58.075 56.400 -0.030 0.000 0.805 99 E CB -1.046 28.650 29.700 -0.006 0.000 0.744 99 E HN 0.307 nan 8.360 nan 0.000 0.451 100 A N 2.140 124.922 122.820 -0.064 0.000 1.842 100 A HA -0.212 4.108 4.320 0.000 0.000 0.217 100 A C 2.581 179.976 177.584 -0.315 0.000 1.206 100 A CA 2.992 54.972 52.037 -0.096 0.000 0.630 100 A CB -1.224 17.780 19.000 0.008 0.000 0.839 100 A HN 0.318 nan 8.150 nan 0.000 0.447 101 A N -0.494 121.985 122.820 -0.568 0.000 1.969 101 A HA -0.331 3.989 4.320 0.000 0.000 0.223 101 A C 2.223 179.490 177.584 -0.528 0.000 1.218 101 A CA 2.312 53.720 52.037 -1.049 0.000 0.667 101 A CB -0.658 18.024 19.000 -0.529 0.000 0.826 101 A HN 0.641 nan 8.150 nan 0.000 0.472 102 R N -1.154 119.193 120.500 -0.255 0.000 2.090 102 R HA 0.070 4.410 4.340 0.000 0.000 0.228 102 R C 2.549 178.780 176.300 -0.116 0.000 1.110 102 R CA 0.976 56.996 56.100 -0.133 0.000 0.973 102 R CB -0.443 29.819 30.300 -0.065 0.000 0.869 102 R HN 0.544 nan 8.270 nan 0.000 0.440 103 A N 1.729 124.475 122.820 -0.124 0.000 1.877 103 A HA -0.116 4.204 4.320 0.000 0.000 0.216 103 A C 2.416 179.962 177.584 -0.063 0.000 1.186 103 A CA 1.691 53.684 52.037 -0.073 0.000 0.620 103 A CB -0.664 18.304 19.000 -0.054 0.000 0.822 103 A HN 0.362 nan 8.150 nan 0.000 0.443 104 A N -0.130 122.626 122.820 -0.106 0.000 2.024 104 A HA -0.160 4.160 4.320 0.000 0.000 0.220 104 A C 1.485 179.068 177.584 -0.002 0.000 1.164 104 A CA 1.620 53.647 52.037 -0.017 0.000 0.643 104 A CB -0.413 18.596 19.000 0.015 0.000 0.806 104 A HN 0.634 nan 8.150 nan 0.000 0.451 105 N N -1.020 117.654 118.700 -0.043 0.000 2.238 105 N HA 0.057 4.797 4.740 0.000 0.000 0.235 105 N C -0.486 175.022 175.510 -0.003 0.000 1.209 105 N CA 0.119 53.164 53.050 -0.008 0.000 0.879 105 N CB -0.022 38.462 38.487 -0.006 0.000 1.136 105 N HN 0.619 nan 8.380 nan 0.000 0.517 106 N N 0.824 119.516 118.700 -0.014 0.000 2.537 106 N HA -0.243 4.497 4.740 0.000 0.000 0.286 106 N C 0.988 176.496 175.510 -0.003 0.000 1.245 106 N CA 0.515 53.561 53.050 -0.006 0.000 0.704 106 N CB -0.742 37.748 38.487 0.006 0.000 0.910 106 N HN 0.501 nan 8.380 nan 0.000 0.542 107 G N 0.080 108.874 108.800 -0.011 0.000 2.347 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.247 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.247 107 G C 0.380 175.284 174.900 0.006 0.000 1.037 107 G CA 0.560 45.659 45.100 -0.002 0.000 0.622 107 G HN 1.259 nan 8.290 nan 0.000 0.521 108 A N -0.370 122.457 122.820 0.011 0.000 2.286 108 A HA 0.819 5.139 4.320 0.000 0.000 0.286 108 A C -0.191 177.409 177.584 0.025 0.000 1.097 108 A CA 0.334 52.391 52.037 0.034 0.000 0.821 108 A CB 1.257 20.286 19.000 0.047 0.000 1.076 108 A HN 1.601 nan 8.150 nan 0.000 0.490 109 L N 2.496 123.755 121.223 0.061 0.000 2.442 109 L HA 0.460 4.800 4.340 0.000 0.000 0.261 109 L C -2.451 174.499 176.870 0.134 0.000 1.000 109 L CA -1.668 53.208 54.840 0.061 0.000 0.882 109 L CB 1.399 43.492 42.059 0.057 0.000 1.207 109 L HN 0.377 nan 8.230 nan 0.000 0.443 110 P HA 0.071 nan 4.420 nan 0.000 0.247 110 P C -2.424 175.097 177.300 0.367 0.000 1.141 110 P CA -0.466 62.850 63.100 0.360 0.000 0.858 110 P CB -0.596 31.284 31.700 0.299 0.000 0.804 111 P HA -0.015 nan 4.420 nan 0.000 0.265 111 P C 0.059 177.317 177.300 -0.069 0.000 1.193 111 P CA 0.268 63.400 63.100 0.053 0.000 0.765 111 P CB 0.348 32.035 31.700 -0.021 0.000 0.823 112 D N 2.687 123.046 120.400 -0.068 0.000 2.434 112 D HA -0.018 4.622 4.640 0.000 0.000 0.252 112 D C 0.958 177.022 176.300 -0.394 0.000 1.185 112 D CA 0.298 54.228 54.000 -0.116 0.000 0.886 112 D CB 0.484 41.288 40.800 0.006 0.000 1.148 112 D HN 0.260 nan 8.370 nan 0.000 0.483 113 L N 2.877 123.975 121.223 -0.208 0.000 2.395 113 L HA -0.089 4.251 4.340 0.000 0.000 0.218 113 L C 2.439 179.156 176.870 -0.256 0.000 1.130 113 L CA -0.016 54.681 54.840 -0.240 0.000 0.826 113 L CB -0.315 41.700 42.059 -0.073 0.000 0.941 113 L HN 0.324 nan 8.230 nan 0.000 0.451 114 S N 0.599 116.181 115.700 -0.197 0.000 2.425 114 S HA -0.278 4.192 4.470 0.000 0.000 0.256 114 S C 1.554 176.135 174.600 -0.032 0.000 1.101 114 S CA 2.688 60.862 58.200 -0.043 0.000 1.188 114 S CB -0.435 62.922 63.200 0.262 0.000 1.085 114 S HN 0.732 nan 8.310 nan 0.000 0.439 115 Y N -1.790 118.504 120.300 -0.008 0.000 2.481 115 Y HA 0.541 5.091 4.550 0.000 0.000 0.247 115 Y C 1.585 177.460 175.900 -0.042 0.000 1.151 115 Y CA -0.847 57.226 58.100 -0.045 0.000 1.238 115 Y CB -0.441 37.998 38.460 -0.035 0.000 1.179 115 Y HN 0.039 nan 8.280 nan 0.000 0.524 116 I N 1.157 121.583 120.570 -0.241 0.000 2.143 116 I HA -0.304 3.866 4.170 0.000 0.000 0.245 116 I C 2.190 178.294 176.117 -0.022 0.000 1.068 116 I CA 1.185 62.406 61.300 -0.133 0.000 1.326 116 I CB -0.572 37.335 38.000 -0.156 0.000 1.028 116 I HN 0.207 nan 8.210 nan 0.000 0.412 117 V N 0.693 120.592 119.914 -0.025 0.000 2.282 117 V HA -0.337 3.783 4.120 0.000 0.000 0.249 117 V C 2.564 178.639 176.094 -0.033 0.000 1.057 117 V CA 2.405 64.691 62.300 -0.024 0.000 1.032 117 V CB -0.776 31.007 31.823 -0.066 0.000 0.645 117 V HN 0.429 nan 8.190 nan 0.000 0.447 118 R N -0.727 119.763 120.500 -0.016 0.000 2.210 118 R HA 0.190 4.530 4.340 0.000 0.000 0.203 118 R C 2.161 178.469 176.300 0.013 0.000 1.010 118 R CA 0.815 56.904 56.100 -0.019 0.000 1.008 118 R CB -0.264 30.022 30.300 -0.023 0.000 0.923 118 R HN 0.545 nan 8.270 nan 0.000 0.469 119 A N 2.034 124.907 122.820 0.089 0.000 1.839 119 A HA -0.024 4.296 4.320 0.000 0.000 0.213 119 A C 0.745 178.336 177.584 0.012 0.000 1.274 119 A CA 0.488 52.594 52.037 0.115 0.000 0.608 119 A CB -0.380 18.783 19.000 0.272 0.000 0.920 119 A HN 0.101 nan 8.150 nan 0.000 0.465 120 R N 0.737 121.218 120.500 -0.031 0.000 2.537 120 R HA -0.025 4.315 4.340 0.000 0.000 0.281 120 R C -0.261 175.943 176.300 -0.161 0.000 0.988 120 R CA 0.139 56.150 56.100 -0.149 0.000 1.077 120 R CB -0.308 29.800 30.300 -0.320 0.000 0.932 120 R HN 0.678 nan 8.270 nan 0.000 0.409 121 H N 0.613 119.556 119.070 -0.212 0.000 3.167 121 H HA -0.035 4.521 4.556 0.000 0.000 0.306 121 H C 1.311 176.535 175.328 -0.173 0.000 0.965 121 H CA 2.207 58.160 56.048 -0.158 0.000 1.408 121 H CB 0.179 29.863 29.762 -0.130 0.000 1.406 121 H HN 0.868 nan 8.280 nan 0.000 0.576 122 G N 2.338 110.868 108.800 -0.451 0.000 2.184 122 G HA2 -0.053 3.907 3.960 0.000 0.000 0.206 122 G HA3 -0.053 3.907 3.960 0.000 0.000 0.206 122 G C 0.886 175.763 174.900 -0.038 0.000 0.995 122 G CA 0.397 45.373 45.100 -0.208 0.000 0.651 122 G HN 1.540 nan 8.290 nan 0.000 0.511 123 G N 0.595 109.359 108.800 -0.060 0.000 2.633 123 G HA2 -0.105 3.855 3.960 0.000 0.000 0.263 123 G HA3 -0.105 3.855 3.960 0.000 0.000 0.263 123 G C 0.883 175.837 174.900 0.090 0.000 1.310 123 G CA 1.016 46.110 45.100 -0.009 0.000 0.914 123 G HN 1.538 nan 8.290 nan 0.000 0.569 124 E N -0.083 120.134 120.200 0.028 0.000 2.267 124 E HA -0.113 4.237 4.350 0.000 0.000 0.197 124 E C 1.531 178.331 176.600 0.334 0.000 0.998 124 E CA 1.343 57.777 56.400 0.057 0.000 0.830 124 E CB -0.156 29.346 29.700 -0.330 0.000 0.751 124 E HN 0.524 nan 8.360 nan 0.000 0.491 125 D N 1.181 121.814 120.400 0.389 0.000 2.108 125 D HA -0.236 4.404 4.640 0.000 0.000 0.190 125 D C 1.780 178.251 176.300 0.286 0.000 0.995 125 D CA 1.474 55.738 54.000 0.440 0.000 0.834 125 D CB -0.815 40.208 40.800 0.371 0.000 0.967 125 D HN 0.294 nan 8.370 nan 0.000 0.446 126 Y N 1.802 122.151 120.300 0.082 0.000 2.102 126 Y HA -0.279 4.271 4.550 0.000 0.000 0.280 126 Y C 2.279 178.180 175.900 0.002 0.000 1.178 126 Y CA 1.459 59.552 58.100 -0.011 0.000 1.146 126 Y CB -0.570 37.895 38.460 0.008 0.000 0.968 126 Y HN -0.173 nan 8.280 nan 0.000 0.504 127 V N 0.179 120.224 119.914 0.218 0.000 2.407 127 V HA -0.281 3.839 4.120 0.000 0.000 0.248 127 V C 2.203 178.313 176.094 0.027 0.000 1.055 127 V CA 2.129 64.480 62.300 0.085 0.000 1.049 127 V CB -0.921 31.020 31.823 0.195 0.000 0.662 127 V HN 0.588 nan 8.190 nan 0.000 0.455 128 F N 1.224 121.160 119.950 -0.024 0.000 2.128 128 F HA -0.124 4.403 4.527 0.000 0.000 0.295 128 F C 2.446 178.117 175.800 -0.215 0.000 1.100 128 F CA 1.847 59.791 58.000 -0.093 0.000 1.260 128 F CB -0.312 38.637 39.000 -0.085 0.000 1.009 128 F HN 0.086 nan 8.300 nan 0.000 0.476 129 S N 0.653 116.168 115.700 -0.308 0.000 2.595 129 S HA -0.057 4.413 4.470 0.000 0.000 0.235 129 S C 1.626 175.928 174.600 -0.497 0.000 0.974 129 S CA 0.759 58.654 58.200 -0.509 0.000 0.942 129 S CB -0.355 62.443 63.200 -0.671 0.000 0.766 129 S HN 0.366 nan 8.310 nan 0.000 0.536 130 L N 1.147 122.079 121.223 -0.484 0.000 2.185 130 L HA 0.266 4.606 4.340 0.000 0.000 0.198 130 L C 1.862 178.482 176.870 -0.417 0.000 1.079 130 L CA 1.266 55.837 54.840 -0.448 0.000 0.780 130 L CB -0.494 41.226 42.059 -0.564 0.000 0.955 130 L HN 0.203 nan 8.230 nan 0.000 0.462 131 L N -0.789 120.269 121.223 -0.275 0.000 2.013 131 L HA -0.243 4.097 4.340 0.000 0.000 0.212 131 L C 2.120 178.903 176.870 -0.145 0.000 1.073 131 L CA 1.928 56.694 54.840 -0.124 0.000 0.753 131 L CB -0.973 41.049 42.059 -0.061 0.000 0.890 131 L HN 0.281 nan 8.230 nan 0.000 0.432 132 T N -0.865 113.486 114.554 -0.340 0.000 3.113 132 T HA 0.079 4.429 4.350 0.000 0.000 0.256 132 T C 0.812 175.417 174.700 -0.159 0.000 1.131 132 T CA 0.506 62.423 62.100 -0.304 0.000 1.074 132 T CB -0.061 68.400 68.868 -0.679 0.000 0.944 132 T HN 0.397 nan 8.240 nan 0.000 0.516 133 G N 0.686 109.372 108.800 -0.190 0.000 2.415 133 G HA2 0.542 4.502 3.960 0.000 0.000 0.317 133 G HA3 0.542 4.502 3.960 0.000 0.000 0.317 133 G C -1.466 173.280 174.900 -0.256 0.000 1.152 133 G CA -0.223 44.838 45.100 -0.066 0.000 0.956 133 G HN 0.279 nan 8.290 nan 0.000 0.458 134 Y N 1.124 121.468 120.300 0.074 0.000 2.274 134 Y HA 0.368 4.918 4.550 0.000 0.000 0.323 134 Y C 0.091 176.058 175.900 0.111 0.000 1.171 134 Y CA -1.050 57.107 58.100 0.094 0.000 1.163 134 Y CB 1.129 39.631 38.460 0.070 0.000 1.183 134 Y HN 0.654 nan 8.280 nan 0.000 0.424 135 C N 0.722 120.213 119.300 0.320 0.000 3.028 135 C HA 0.480 4.940 4.460 0.000 0.000 0.338 135 C C 0.103 175.204 174.990 0.185 0.000 1.366 135 C CA -1.116 58.028 59.018 0.209 0.000 1.610 135 C CB 2.095 29.926 27.740 0.152 0.000 2.063 135 C HN 0.785 nan 8.230 nan 0.000 0.463 136 E N 1.674 121.908 120.200 0.057 0.000 2.290 136 E HA 0.236 4.586 4.350 0.000 0.000 0.277 136 E C -2.127 174.333 176.600 -0.234 0.000 1.035 136 E CA -0.908 55.469 56.400 -0.038 0.000 0.873 136 E CB 0.492 30.168 29.700 -0.040 0.000 1.029 136 E HN 0.313 nan 8.360 nan 0.000 0.419 137 P HA -0.006 nan 4.420 nan 0.000 0.266 137 P C -2.567 174.455 177.300 -0.464 0.000 1.180 137 P CA -0.654 62.042 63.100 -0.673 0.000 0.765 137 P CB -0.160 31.325 31.700 -0.358 0.000 0.806 138 P HA 0.145 nan 4.420 nan 0.000 0.292 138 P C -0.572 176.627 177.300 -0.169 0.000 1.287 138 P CA -0.302 62.626 63.100 -0.288 0.000 0.800 138 P CB 0.275 31.820 31.700 -0.258 0.000 0.945 139 T N 2.231 116.717 114.554 -0.114 0.000 2.781 139 T HA 0.135 4.485 4.350 0.000 0.000 0.270 139 T C 1.434 176.095 174.700 -0.065 0.000 1.022 139 T CA 1.505 63.560 62.100 -0.076 0.000 1.144 139 T CB -0.676 68.160 68.868 -0.053 0.000 1.039 139 T HN 0.918 nan 8.240 nan 0.000 0.494 140 G N 1.460 110.227 108.800 -0.055 0.000 2.143 140 G HA2 -0.192 3.768 3.960 0.000 0.000 0.249 140 G HA3 -0.192 3.768 3.960 0.000 0.000 0.249 140 G C 0.127 175.005 174.900 -0.037 0.000 0.981 140 G CA -0.020 45.057 45.100 -0.038 0.000 0.665 140 G HN 0.857 nan 8.290 nan 0.000 0.528 141 V N 0.714 120.594 119.914 -0.057 0.000 2.612 141 V HA 0.743 4.863 4.120 0.000 0.000 0.301 141 V C 0.493 176.564 176.094 -0.038 0.000 1.046 141 V CA 0.015 62.287 62.300 -0.047 0.000 0.946 141 V CB 1.977 33.746 31.823 -0.089 0.000 1.003 141 V HN 0.404 nan 8.190 nan 0.000 0.459 142 S N 5.452 121.145 115.700 -0.012 0.000 2.537 142 S HA 0.749 5.219 4.470 0.000 0.000 0.301 142 S C -0.859 173.742 174.600 0.002 0.000 1.092 142 S CA -0.597 57.596 58.200 -0.012 0.000 1.048 142 S CB 1.408 64.604 63.200 -0.007 0.000 1.053 142 S HN 0.512 nan 8.310 nan 0.000 0.501 143 L N 2.642 123.857 121.223 -0.014 0.000 2.482 143 L HA 0.441 4.781 4.340 0.000 0.000 0.269 143 L C -0.524 176.317 176.870 -0.048 0.000 0.967 143 L CA -0.797 54.036 54.840 -0.013 0.000 0.851 143 L CB 1.533 43.583 42.059 -0.014 0.000 1.242 143 L HN 0.474 nan 8.230 nan 0.000 0.404 144 R N 2.259 122.732 120.500 -0.044 0.000 2.590 144 R HA 0.048 4.388 4.340 0.000 0.000 0.274 144 R C 1.019 177.248 176.300 -0.118 0.000 1.061 144 R CA -0.042 56.020 56.100 -0.063 0.000 1.081 144 R CB 0.682 30.957 30.300 -0.041 0.000 0.984 144 R HN 0.659 nan 8.270 nan 0.000 0.448 145 E N 1.643 121.757 120.200 -0.144 0.000 2.136 145 E HA -0.248 4.102 4.350 0.000 0.000 0.202 145 E C 1.813 178.194 176.600 -0.365 0.000 1.019 145 E CA 1.935 58.188 56.400 -0.246 0.000 0.819 145 E CB -0.076 29.521 29.700 -0.171 0.000 0.739 145 E HN 0.854 nan 8.360 nan 0.000 0.458 146 G N 1.413 110.111 108.800 -0.170 0.000 2.421 146 G HA2 -0.200 3.760 3.960 0.000 0.000 0.216 146 G HA3 -0.200 3.760 3.960 0.000 0.000 0.216 146 G C 0.938 175.828 174.900 -0.015 0.000 1.171 146 G CA 0.185 45.254 45.100 -0.052 0.000 0.775 146 G HN 0.116 nan 8.290 nan 0.000 0.543 147 L N 2.035 123.226 121.223 -0.053 0.000 2.597 147 L HA 0.141 4.481 4.340 0.000 0.000 0.261 147 L C -0.309 176.568 176.870 0.012 0.000 1.389 147 L CA -0.730 54.107 54.840 -0.004 0.000 1.203 147 L CB -0.960 41.091 42.059 -0.012 0.000 1.401 147 L HN 0.146 nan 8.230 nan 0.000 0.443 148 Y N 0.402 120.718 120.300 0.027 0.000 2.480 148 Y HA 0.015 4.565 4.550 0.000 0.000 0.338 148 Y C 0.340 176.340 175.900 0.167 0.000 1.220 148 Y CA -0.086 58.062 58.100 0.080 0.000 1.430 148 Y CB 0.276 38.758 38.460 0.036 0.000 1.311 148 Y HN 0.227 nan 8.280 nan 0.000 0.575 149 F N 4.394 124.479 119.950 0.225 0.000 2.411 149 F HA 0.349 4.876 4.527 0.000 0.000 0.350 149 F C -0.394 175.559 175.800 0.254 0.000 1.114 149 F CA -0.664 57.438 58.000 0.170 0.000 1.135 149 F CB 0.337 39.395 39.000 0.096 0.000 1.120 149 F HN 0.462 nan 8.300 nan 0.000 0.495 150 N N 7.627 126.159 118.700 -0.281 0.000 2.296 150 N HA 0.409 5.149 4.740 0.000 0.000 0.294 150 N C -2.287 172.937 175.510 -0.477 0.000 1.033 150 N CA -2.428 50.485 53.050 -0.228 0.000 0.839 150 N CB 2.490 40.886 38.487 -0.151 0.000 1.395 150 N HN 0.240 nan 8.380 nan 0.000 0.479 151 P HA 0.005 nan 4.420 nan 0.000 0.230 151 P C -0.268 176.687 177.300 -0.574 0.000 1.158 151 P CA 1.100 63.934 63.100 -0.442 0.000 0.769 151 P CB 0.041 31.466 31.700 -0.458 0.000 0.807 152 Y N -2.002 118.213 120.300 -0.141 0.000 2.698 152 Y HA 0.361 4.911 4.550 0.000 0.000 0.261 152 Y C 0.021 175.935 175.900 0.024 0.000 1.104 152 Y CA -0.891 57.162 58.100 -0.078 0.000 1.145 152 Y CB -0.081 38.302 38.460 -0.128 0.000 1.191 152 Y HN -0.210 nan 8.280 nan 0.000 0.564 153 F N 2.782 122.720 119.950 -0.020 0.000 2.426 153 F HA 0.475 5.002 4.527 0.000 0.000 0.348 153 F C -1.684 174.129 175.800 0.023 0.000 1.124 153 F CA -3.341 54.690 58.000 0.051 0.000 1.008 153 F CB 1.479 40.483 39.000 0.007 0.000 1.139 153 F HN -0.132 nan 8.300 nan 0.000 0.452 154 P HA -0.303 nan 4.420 nan 0.000 0.224 154 P C 1.294 178.702 177.300 0.179 0.000 1.031 154 P CA 2.696 65.817 63.100 0.034 0.000 1.031 154 P CB -0.293 31.348 31.700 -0.099 0.000 0.742 155 G N -1.781 107.248 108.800 0.381 0.000 2.956 155 G HA2 -0.113 3.847 3.960 0.000 0.000 0.207 155 G HA3 -0.113 3.847 3.960 0.000 0.000 0.207 155 G C 0.359 175.350 174.900 0.151 0.000 1.162 155 G CA 0.336 45.587 45.100 0.252 0.000 0.796 155 G HN 0.451 nan 8.290 nan 0.000 0.527 156 Q N -2.118 117.765 119.800 0.138 0.000 2.494 156 Q HA -0.164 4.176 4.340 0.000 0.000 0.272 156 Q C 0.076 175.945 176.000 -0.218 0.000 1.145 156 Q CA 0.423 56.170 55.803 -0.094 0.000 0.943 156 Q CB -1.937 26.761 28.738 -0.065 0.000 1.338 156 Q HN 1.031 nan 8.270 nan 0.000 0.492 157 A N 0.138 122.850 122.820 -0.180 0.000 2.562 157 A HA 0.712 5.032 4.320 0.000 0.000 0.305 157 A C -1.344 175.928 177.584 -0.521 0.000 1.059 157 A CA -0.449 51.447 52.037 -0.236 0.000 0.835 157 A CB 1.227 20.178 19.000 -0.082 0.000 1.299 157 A HN 0.318 nan 8.150 nan 0.000 0.392 158 I N 1.579 121.937 120.570 -0.355 0.000 2.689 158 I HA 0.765 4.935 4.170 0.000 0.000 0.299 158 I C 0.677 176.766 176.117 -0.047 0.000 1.059 158 I CA -0.740 60.307 61.300 -0.422 0.000 1.055 158 I CB 2.227 40.099 38.000 -0.213 0.000 1.243 158 I HN 0.835 nan 8.210 nan 0.000 0.425 159 G N 7.176 115.956 108.800 -0.033 0.000 3.717 159 G HA2 0.308 4.268 3.960 0.000 0.000 0.258 159 G HA3 0.308 4.268 3.960 0.000 0.000 0.258 159 G C -0.291 174.666 174.900 0.095 0.000 1.088 159 G CA -0.275 44.884 45.100 0.098 0.000 1.737 159 G HN 0.504 nan 8.290 nan 0.000 0.648 160 M N 1.917 121.543 119.600 0.043 0.000 2.125 160 M HA 0.562 5.042 4.480 0.000 0.000 0.321 160 M C 0.539 176.508 176.300 -0.552 0.000 0.983 160 M CA -0.532 54.711 55.300 -0.095 0.000 0.934 160 M CB 1.724 34.380 32.600 0.093 0.000 1.542 160 M HN 0.303 nan 8.290 nan 0.000 0.424 161 A N 5.817 128.383 122.820 -0.424 0.000 2.455 161 A HA 0.342 4.662 4.320 0.000 0.000 0.244 161 A C -2.245 175.074 177.584 -0.441 0.000 1.099 161 A CA -0.868 50.868 52.037 -0.502 0.000 0.786 161 A CB -0.911 17.990 19.000 -0.166 0.000 1.051 161 A HN 0.587 nan 8.150 nan 0.000 0.508 162 P HA 0.008 nan 4.420 nan 0.000 0.235 162 P C -1.942 175.335 177.300 -0.039 0.000 1.080 162 P CA -0.511 62.481 63.100 -0.179 0.000 1.096 162 P CB -0.400 31.291 31.700 -0.016 0.000 1.085 163 P HA -0.139 nan 4.420 nan 0.000 0.208 163 P C 0.346 177.659 177.300 0.023 0.000 1.180 163 P CA 1.501 64.634 63.100 0.056 0.000 0.935 163 P CB 0.119 31.912 31.700 0.156 0.000 0.785 164 I N -2.618 117.970 120.570 0.030 0.000 2.582 164 I HA 0.329 4.499 4.170 0.000 0.000 0.292 164 I C -0.780 175.335 176.117 -0.004 0.000 1.066 164 I CA -1.072 60.185 61.300 -0.070 0.000 1.053 164 I CB 1.940 39.918 38.000 -0.036 0.000 1.241 164 I HN -0.019 nan 8.210 nan 0.000 0.421 165 Y N 3.182 123.479 120.300 -0.004 0.000 2.581 165 Y HA 0.595 5.145 4.550 0.000 0.000 0.345 165 Y C -0.384 175.516 175.900 -0.000 0.000 1.036 165 Y CA -1.644 56.453 58.100 -0.005 0.000 1.042 165 Y CB 0.469 38.915 38.460 -0.024 0.000 1.289 165 Y HN 0.408 nan 8.280 nan 0.000 0.471 166 N N 2.120 120.950 118.700 0.216 0.000 2.292 166 N HA -0.098 4.642 4.740 0.000 0.000 0.242 166 N C 0.304 175.904 175.510 0.150 0.000 1.243 166 N CA 1.325 54.453 53.050 0.131 0.000 0.851 166 N CB 0.239 38.795 38.487 0.116 0.000 1.093 166 N HN 1.019 nan 8.380 nan 0.000 0.450 167 E N -0.058 120.167 120.200 0.041 0.000 2.360 167 E HA -0.224 4.126 4.350 0.000 0.000 0.238 167 E C -0.213 176.381 176.600 -0.009 0.000 1.186 167 E CA -0.116 56.295 56.400 0.018 0.000 0.719 167 E CB -0.918 28.817 29.700 0.059 0.000 1.236 167 E HN 0.408 nan 8.360 nan 0.000 0.386 168 V N -0.153 119.610 119.914 -0.252 0.000 2.488 168 V HA 0.016 4.136 4.120 0.000 0.000 0.246 168 V C 1.414 177.346 176.094 -0.270 0.000 1.046 168 V CA 1.862 63.868 62.300 -0.489 0.000 1.053 168 V CB -0.162 31.134 31.823 -0.878 0.000 0.679 168 V HN 0.313 nan 8.190 nan 0.000 0.458 169 L N -1.387 119.652 121.223 -0.307 0.000 2.251 169 L HA 0.648 4.988 4.340 0.000 0.000 0.244 169 L C -0.659 175.970 176.870 -0.402 0.000 1.095 169 L CA -0.708 53.928 54.840 -0.338 0.000 0.910 169 L CB 1.891 43.690 42.059 -0.433 0.000 1.516 169 L HN -0.021 nan 8.230 nan 0.000 0.429 170 E N 0.207 120.146 120.200 -0.434 0.000 2.275 170 E HA 0.504 4.854 4.350 0.000 0.000 0.270 170 E C -1.881 174.471 176.600 -0.413 0.000 0.882 170 E CA -0.562 55.613 56.400 -0.375 0.000 0.758 170 E CB 1.795 31.401 29.700 -0.157 0.000 1.195 170 E HN 0.299 nan 8.360 nan 0.000 0.419 171 F N 2.411 122.360 119.950 -0.001 0.000 2.377 171 F HA 0.155 4.682 4.527 0.000 0.000 0.328 171 F C 1.592 177.399 175.800 0.011 0.000 1.094 171 F CA -0.627 57.378 58.000 0.008 0.000 1.093 171 F CB 0.729 39.735 39.000 0.011 0.000 1.214 171 F HN 0.590 nan 8.300 nan 0.000 0.518 172 D N 0.973 121.506 120.400 0.222 0.000 2.137 172 D HA -0.266 4.374 4.640 0.000 0.000 0.189 172 D C 1.778 178.138 176.300 0.099 0.000 0.998 172 D CA 2.101 56.175 54.000 0.124 0.000 0.839 172 D CB -0.201 40.665 40.800 0.110 0.000 0.962 172 D HN 0.666 nan 8.370 nan 0.000 0.446 173 D N -1.014 119.444 120.400 0.096 0.000 2.103 173 D HA -0.121 4.519 4.640 0.000 0.000 0.190 173 D C 1.399 177.743 176.300 0.073 0.000 0.997 173 D CA 2.751 56.788 54.000 0.062 0.000 0.833 173 D CB -0.282 40.538 40.800 0.033 0.000 0.961 173 D HN 0.497 nan 8.370 nan 0.000 0.447 174 G N -1.528 107.339 108.800 0.112 0.000 2.789 174 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 174 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 174 G C 0.015 174.989 174.900 0.122 0.000 0.980 174 G CA 0.238 45.399 45.100 0.102 0.000 0.848 174 G HN 0.300 nan 8.290 nan 0.000 0.591 175 T N 4.060 118.706 114.554 0.154 0.000 2.822 175 T HA 0.349 4.699 4.350 0.000 0.000 0.288 175 T C -1.921 172.904 174.700 0.208 0.000 0.991 175 T CA 0.075 62.256 62.100 0.134 0.000 1.176 175 T CB 0.929 69.804 68.868 0.011 0.000 0.951 175 T HN 0.196 nan 8.240 nan 0.000 0.526 176 P HA 0.089 nan 4.420 nan 0.000 0.250 176 P C -0.216 177.174 177.300 0.150 0.000 1.161 176 P CA -0.127 63.041 63.100 0.113 0.000 0.863 176 P CB -0.229 31.516 31.700 0.076 0.000 0.827 177 A N 3.991 126.902 122.820 0.152 0.000 3.030 177 A HA 0.195 4.515 4.320 0.000 0.000 0.273 177 A C 0.702 178.343 177.584 0.095 0.000 1.841 177 A CA 0.044 52.171 52.037 0.151 0.000 1.479 177 A CB -0.979 18.038 19.000 0.028 0.000 1.048 177 A HN 0.405 nan 8.150 nan 0.000 0.612 178 T N 2.046 116.665 114.554 0.107 0.000 2.913 178 T HA 0.157 4.507 4.350 0.000 0.000 0.297 178 T C 1.696 176.445 174.700 0.082 0.000 1.029 178 T CA -0.445 61.707 62.100 0.086 0.000 1.104 178 T CB 0.893 69.812 68.868 0.086 0.000 0.964 178 T HN 0.580 nan 8.240 nan 0.000 0.532 179 M N 1.940 121.580 119.600 0.067 0.000 2.204 179 M HA -0.254 4.226 4.480 0.000 0.000 0.255 179 M C 2.586 178.927 176.300 0.068 0.000 1.073 179 M CA 2.671 58.004 55.300 0.055 0.000 1.084 179 M CB -0.632 32.003 32.600 0.058 0.000 1.289 179 M HN 0.877 nan 8.290 nan 0.000 0.419 180 S N -0.396 115.351 115.700 0.080 0.000 2.355 180 S HA -0.212 4.258 4.470 0.000 0.000 0.222 180 S C 1.630 176.350 174.600 0.201 0.000 1.031 180 S CA 1.449 59.731 58.200 0.137 0.000 0.993 180 S CB -0.847 62.444 63.200 0.151 0.000 0.859 180 S HN 0.616 nan 8.310 nan 0.000 0.453 181 Q N 0.459 120.346 119.800 0.145 0.000 2.152 181 Q HA -0.070 4.270 4.340 0.000 0.000 0.206 181 Q C 2.404 178.494 176.000 0.151 0.000 0.985 181 Q CA 1.662 57.541 55.803 0.127 0.000 0.863 181 Q CB -0.565 28.237 28.738 0.108 0.000 0.904 181 Q HN 0.485 nan 8.270 nan 0.000 0.422 182 V N 0.687 120.708 119.914 0.178 0.000 2.379 182 V HA -0.243 3.877 4.120 0.000 0.000 0.245 182 V C 2.244 178.461 176.094 0.205 0.000 1.044 182 V CA 1.665 64.097 62.300 0.219 0.000 1.036 182 V CB -0.749 31.195 31.823 0.201 0.000 0.664 182 V HN 0.420 nan 8.190 nan 0.000 0.453 183 A N -0.228 122.718 122.820 0.211 0.000 1.892 183 A HA -0.307 4.013 4.320 0.000 0.000 0.218 183 A C 2.350 180.157 177.584 0.372 0.000 1.188 183 A CA 2.331 54.544 52.037 0.294 0.000 0.631 183 A CB -0.640 18.524 19.000 0.274 0.000 0.822 183 A HN 0.460 nan 8.150 nan 0.000 0.447 184 K N -0.243 120.338 120.400 0.300 0.000 2.044 184 K HA -0.245 4.075 4.320 0.000 0.000 0.210 184 K C 1.331 178.045 176.600 0.190 0.000 1.049 184 K CA 2.136 58.490 56.287 0.112 0.000 0.927 184 K CB -0.481 31.993 32.500 -0.043 0.000 0.713 184 K HN 0.490 nan 8.250 nan 0.000 0.443 185 D N 0.420 120.903 120.400 0.137 0.000 2.144 185 D HA -0.115 4.525 4.640 0.000 0.000 0.200 185 D C 2.094 178.506 176.300 0.187 0.000 0.978 185 D CA 1.040 55.105 54.000 0.107 0.000 0.833 185 D CB -0.238 40.543 40.800 -0.033 0.000 0.961 185 D HN 0.112 nan 8.370 nan 0.000 0.470 186 V N 0.922 120.970 119.914 0.224 0.000 2.261 186 V HA -0.263 3.857 4.120 0.000 0.000 0.246 186 V C 2.824 179.090 176.094 0.286 0.000 1.047 186 V CA 1.201 63.657 62.300 0.260 0.000 1.015 186 V CB -1.015 30.948 31.823 0.232 0.000 0.642 186 V HN 0.244 nan 8.190 nan 0.000 0.446 187 C N 0.206 119.664 119.300 0.263 0.000 2.367 187 C HA -0.243 4.217 4.460 0.000 0.000 0.276 187 C C 3.102 178.148 174.990 0.095 0.000 1.195 187 C CA 2.145 61.277 59.018 0.190 0.000 1.756 187 C CB -1.361 26.538 27.740 0.265 0.000 2.046 187 C HN 0.651 nan 8.230 nan 0.000 0.453 188 T N 0.574 115.192 114.554 0.107 0.000 2.624 188 T HA -0.278 4.072 4.350 0.000 0.000 0.268 188 T C 1.422 176.180 174.700 0.096 0.000 1.041 188 T CA 2.187 64.320 62.100 0.055 0.000 1.159 188 T CB -0.582 68.359 68.868 0.122 0.000 0.863 188 T HN 0.587 nan 8.240 nan 0.000 0.434 189 F N 1.673 121.668 119.950 0.076 0.000 2.126 189 F HA -0.108 4.420 4.527 0.000 0.000 0.299 189 F C 1.873 177.802 175.800 0.216 0.000 1.096 189 F CA 1.189 59.271 58.000 0.137 0.000 1.255 189 F CB -0.483 38.619 39.000 0.170 0.000 0.997 189 F HN 0.099 nan 8.300 nan 0.000 0.479 190 L N -0.034 121.259 121.223 0.117 0.000 1.989 190 L HA -0.235 4.105 4.340 0.000 0.000 0.211 190 L C 2.632 179.431 176.870 -0.118 0.000 1.071 190 L CA 1.613 56.435 54.840 -0.029 0.000 0.749 190 L CB -0.991 41.107 42.059 0.064 0.000 0.890 190 L HN 0.092 nan 8.230 nan 0.000 0.431 191 R N 0.244 120.670 120.500 -0.123 0.000 2.162 191 R HA -0.298 4.042 4.340 0.000 0.000 0.245 191 R C 2.083 178.268 176.300 -0.193 0.000 1.129 191 R CA 2.511 58.486 56.100 -0.208 0.000 0.940 191 R CB -1.425 28.660 30.300 -0.358 0.000 0.875 191 R HN 0.514 nan 8.270 nan 0.000 0.437 192 W N 0.381 121.459 121.300 -0.369 0.000 2.321 192 W HA -0.218 4.442 4.660 0.000 0.000 0.306 192 W C 2.018 178.349 176.519 -0.313 0.000 1.217 192 W CA 2.595 59.746 57.345 -0.322 0.000 1.257 192 W CB -0.596 28.689 29.460 -0.291 0.000 1.145 192 W HN 0.271 nan 8.180 nan 0.000 0.509 193 A N 0.568 123.203 122.820 -0.308 0.000 1.969 193 A HA 0.034 4.354 4.320 0.000 0.000 0.218 193 A C 2.054 179.375 177.584 -0.439 0.000 1.169 193 A CA 2.038 53.715 52.037 -0.600 0.000 0.635 193 A CB -1.392 17.414 19.000 -0.324 0.000 0.810 193 A HN 0.454 nan 8.150 nan 0.000 0.445 194 A N 0.612 123.261 122.820 -0.284 0.000 1.858 194 A HA -0.055 4.265 4.320 0.000 0.000 0.216 194 A C 1.233 178.673 177.584 -0.241 0.000 1.190 194 A CA 1.435 53.361 52.037 -0.186 0.000 0.617 194 A CB -0.336 18.587 19.000 -0.129 0.000 0.827 194 A HN 0.712 nan 8.150 nan 0.000 0.443 195 E N -0.823 119.207 120.200 -0.283 0.000 3.108 195 E HA 0.314 4.664 4.350 0.000 0.000 0.228 195 E C -2.365 174.044 176.600 -0.319 0.000 1.176 195 E CA -1.880 54.370 56.400 -0.251 0.000 0.881 195 E CB 1.130 30.748 29.700 -0.137 0.000 1.354 195 E HN 0.198 nan 8.360 nan 0.000 0.400 196 P HA -0.285 nan 4.420 nan 0.000 0.218 196 P C 1.084 178.256 177.300 -0.214 0.000 1.146 196 P CA 1.356 64.094 63.100 -0.604 0.000 0.813 196 P CB 0.182 31.531 31.700 -0.584 0.000 0.778 197 E N -0.471 119.639 120.200 -0.149 0.000 2.511 197 E HA -0.203 4.147 4.350 0.000 0.000 0.196 197 E C 1.802 178.403 176.600 0.001 0.000 1.066 197 E CA 0.244 56.609 56.400 -0.058 0.000 0.871 197 E CB -1.137 28.503 29.700 -0.101 0.000 0.863 197 E HN 0.371 nan 8.360 nan 0.000 0.520 198 H N 2.553 121.568 119.070 -0.092 0.000 2.267 198 H HA -0.202 4.354 4.556 0.000 0.000 0.291 198 H C 0.868 176.182 175.328 -0.023 0.000 1.094 198 H CA 2.632 58.633 56.048 -0.078 0.000 1.227 198 H CB 0.133 29.814 29.762 -0.135 0.000 1.351 198 H HN 0.226 nan 8.280 nan 0.000 0.483 199 D N -0.854 119.630 120.400 0.140 0.000 2.084 199 D HA -0.122 4.518 4.640 0.000 0.000 0.196 199 D C 2.290 178.605 176.300 0.025 0.000 0.985 199 D CA 1.289 55.336 54.000 0.078 0.000 0.826 199 D CB -0.934 39.968 40.800 0.171 0.000 0.978 199 D HN 0.594 nan 8.370 nan 0.000 0.456 200 H N 1.063 120.126 119.070 -0.011 0.000 2.289 200 H HA -0.141 4.415 4.556 0.000 0.000 0.296 200 H C 2.257 177.549 175.328 -0.060 0.000 1.091 200 H CA 2.264 58.298 56.048 -0.024 0.000 1.274 200 H CB 0.232 29.985 29.762 -0.016 0.000 1.364 200 H HN -0.123 nan 8.280 nan 0.000 0.490 201 R N 1.562 122.132 120.500 0.117 0.000 2.103 201 R HA -0.179 4.161 4.340 0.000 0.000 0.242 201 R C 1.854 178.121 176.300 -0.055 0.000 1.142 201 R CA 2.161 58.270 56.100 0.015 0.000 0.960 201 R CB -0.401 29.868 30.300 -0.052 0.000 0.858 201 R HN 0.398 nan 8.270 nan 0.000 0.439 202 K N 0.120 120.440 120.400 -0.134 0.000 2.097 202 K HA -0.123 4.197 4.320 0.000 0.000 0.205 202 K C 2.378 178.929 176.600 -0.081 0.000 1.050 202 K CA 1.305 57.511 56.287 -0.134 0.000 0.938 202 K CB -0.161 32.216 32.500 -0.204 0.000 0.718 202 K HN 0.176 nan 8.250 nan 0.000 0.442 203 R N 1.029 121.480 120.500 -0.082 0.000 2.097 203 R HA -0.153 4.187 4.340 0.000 0.000 0.236 203 R C 2.258 178.516 176.300 -0.071 0.000 1.135 203 R CA 1.884 57.929 56.100 -0.091 0.000 0.934 203 R CB -0.153 30.042 30.300 -0.175 0.000 0.846 203 R HN 0.115 nan 8.270 nan 0.000 0.431 204 M N -0.284 119.288 119.600 -0.048 0.000 2.065 204 M HA -0.118 4.362 4.480 0.000 0.000 0.259 204 M C 2.331 178.620 176.300 -0.018 0.000 1.069 204 M CA 1.863 57.157 55.300 -0.010 0.000 1.110 204 M CB -0.773 31.863 32.600 0.059 0.000 1.328 204 M HN 0.539 nan 8.290 nan 0.000 0.405 205 G N 1.189 109.974 108.800 -0.024 0.000 2.732 205 G HA2 -0.341 3.619 3.960 0.000 0.000 0.222 205 G HA3 -0.341 3.619 3.960 0.000 0.000 0.222 205 G C 1.294 176.178 174.900 -0.026 0.000 1.203 205 G CA 1.603 46.686 45.100 -0.029 0.000 0.780 205 G HN 0.351 nan 8.290 nan 0.000 0.621 206 L N 0.994 122.199 121.223 -0.031 0.000 1.976 206 L HA -0.177 4.163 4.340 0.000 0.000 0.223 206 L C 2.804 179.661 176.870 -0.023 0.000 1.081 206 L CA 2.681 57.505 54.840 -0.026 0.000 0.784 206 L CB -0.820 41.222 42.059 -0.029 0.000 0.896 206 L HN 0.336 nan 8.230 nan 0.000 0.438 207 K N -1.343 119.042 120.400 -0.025 0.000 2.280 207 K HA -0.176 4.144 4.320 0.000 0.000 0.202 207 K C 1.949 178.541 176.600 -0.013 0.000 1.047 207 K CA 1.388 57.664 56.287 -0.019 0.000 0.942 207 K CB -0.277 32.212 32.500 -0.019 0.000 0.739 207 K HN 0.439 nan 8.250 nan 0.000 0.457 208 M N 0.748 120.340 119.600 -0.013 0.000 2.388 208 M HA -0.027 4.453 4.480 0.000 0.000 0.265 208 M C 1.568 177.860 176.300 -0.012 0.000 1.088 208 M CA 1.247 56.540 55.300 -0.011 0.000 1.134 208 M CB -0.031 32.562 32.600 -0.010 0.000 1.384 208 M HN 0.136 nan 8.290 nan 0.000 0.447 209 L N 0.328 121.542 121.223 -0.015 0.000 2.023 209 L HA -0.193 4.147 4.340 0.000 0.000 0.205 209 L C 2.412 179.273 176.870 -0.014 0.000 1.073 209 L CA 0.951 55.782 54.840 -0.015 0.000 0.745 209 L CB -0.671 41.378 42.059 -0.017 0.000 0.900 209 L HN 0.279 nan 8.230 nan 0.000 0.435 210 L N -1.293 119.922 121.223 -0.013 0.000 1.970 210 L HA -0.298 4.042 4.340 0.000 0.000 0.212 210 L C 2.639 179.503 176.870 -0.009 0.000 1.071 210 L CA 1.251 56.084 54.840 -0.011 0.000 0.751 210 L CB -0.564 41.488 42.059 -0.011 0.000 0.889 210 L HN 0.244 nan 8.230 nan 0.000 0.432 211 M N -0.743 118.852 119.600 -0.008 0.000 2.113 211 M HA -0.302 4.178 4.480 0.000 0.000 0.255 211 M C 2.314 178.611 176.300 -0.004 0.000 1.073 211 M CA 2.093 57.390 55.300 -0.005 0.000 1.091 211 M CB -0.505 32.093 32.600 -0.004 0.000 1.309 211 M HN 0.183 nan 8.290 nan 0.000 0.407 212 M N -0.558 119.038 119.600 -0.006 0.000 2.346 212 M HA -0.017 4.463 4.480 0.000 0.000 0.263 212 M C 1.721 178.016 176.300 -0.009 0.000 1.064 212 M CA 1.736 57.032 55.300 -0.007 0.000 1.083 212 M CB -0.870 31.724 32.600 -0.010 0.000 1.399 212 M HN 0.337 nan 8.290 nan 0.000 0.435 213 G N -1.155 107.639 108.800 -0.011 0.000 2.572 213 G HA2 0.010 3.970 3.960 0.000 0.000 0.216 213 G HA3 0.010 3.970 3.960 0.000 0.000 0.216 213 G C 1.282 176.178 174.900 -0.007 0.000 1.133 213 G CA 0.351 45.443 45.100 -0.013 0.000 0.791 213 G HN 0.490 nan 8.290 nan 0.000 0.538 214 L N -0.528 120.693 121.223 -0.003 0.000 2.416 214 L HA 0.346 4.686 4.340 0.000 0.000 0.216 214 L C 2.430 179.306 176.870 0.009 0.000 1.098 214 L CA 0.139 54.981 54.840 0.003 0.000 0.840 214 L CB 0.089 42.149 42.059 0.002 0.000 0.981 214 L HN 0.126 nan 8.230 nan 0.000 0.462 215 L N -1.333 119.896 121.223 0.009 0.000 2.286 215 L HA -0.009 4.331 4.340 0.000 0.000 0.203 215 L C 2.293 179.179 176.870 0.027 0.000 1.068 215 L CA 0.473 55.323 54.840 0.017 0.000 0.811 215 L CB -0.162 41.905 42.059 0.013 0.000 0.989 215 L HN 0.169 nan 8.230 nan 0.000 0.467 216 L N 0.629 121.861 121.223 0.015 0.000 1.990 216 L HA -0.195 4.145 4.340 0.000 0.000 0.213 216 L C -0.090 176.800 176.870 0.033 0.000 1.072 216 L CA 1.896 56.744 54.840 0.014 0.000 0.755 216 L CB -1.611 40.437 42.059 -0.019 0.000 0.889 216 L HN 0.261 nan 8.230 nan 0.000 0.432 217 P HA -0.170 nan 4.420 nan 0.000 0.213 217 P C 1.961 179.321 177.300 0.099 0.000 1.170 217 P CA 1.412 64.543 63.100 0.053 0.000 0.889 217 P CB -0.009 31.706 31.700 0.024 0.000 0.782 218 L N -0.223 121.037 121.223 0.062 0.000 1.952 218 L HA -0.218 4.122 4.340 0.000 0.000 0.231 218 L C 2.716 179.630 176.870 0.073 0.000 1.088 218 L CA 2.142 57.014 54.840 0.054 0.000 0.802 218 L CB -1.666 40.411 42.059 0.030 0.000 0.903 218 L HN -0.159 nan 8.230 nan 0.000 0.439 219 V N -0.994 118.964 119.914 0.072 0.000 2.357 219 V HA -0.390 3.730 4.120 0.000 0.000 0.257 219 V C 2.162 178.335 176.094 0.132 0.000 1.082 219 V CA 2.432 64.784 62.300 0.087 0.000 1.078 219 V CB -0.871 30.997 31.823 0.075 0.000 0.663 219 V HN 0.426 nan 8.190 nan 0.000 0.455 220 Y N 0.882 121.191 120.300 0.015 0.000 2.114 220 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 220 Y C 2.403 178.322 175.900 0.031 0.000 1.143 220 Y CA 1.543 59.651 58.100 0.013 0.000 1.135 220 Y CB -0.855 37.605 38.460 -0.001 0.000 0.980 220 Y HN 0.156 nan 8.280 nan 0.000 0.499 221 A N 0.856 123.734 122.820 0.097 0.000 1.884 221 A HA -0.319 4.001 4.320 0.000 0.000 0.219 221 A C 2.315 179.909 177.584 0.016 0.000 1.197 221 A CA 2.660 54.708 52.037 0.019 0.000 0.637 221 A CB -0.977 18.050 19.000 0.045 0.000 0.827 221 A HN 0.601 nan 8.150 nan 0.000 0.450 222 M N -0.732 118.892 119.600 0.039 0.000 2.110 222 M HA -0.247 4.233 4.480 0.000 0.000 0.257 222 M C 2.287 178.649 176.300 0.102 0.000 1.071 222 M CA 2.312 57.655 55.300 0.072 0.000 1.096 222 M CB -0.854 31.783 32.600 0.062 0.000 1.300 222 M HN 0.434 nan 8.290 nan 0.000 0.411 223 K N 0.798 121.230 120.400 0.053 0.000 2.173 223 K HA -0.188 4.132 4.320 0.000 0.000 0.207 223 K C 1.938 178.569 176.600 0.051 0.000 1.046 223 K CA 1.499 57.825 56.287 0.065 0.000 0.929 223 K CB -0.039 32.443 32.500 -0.029 0.000 0.720 223 K HN 0.433 nan 8.250 nan 0.000 0.453 224 R N -1.207 119.250 120.500 -0.072 0.000 2.112 224 R HA -0.067 4.273 4.340 0.000 0.000 0.216 224 R C 2.241 178.591 176.300 0.084 0.000 1.080 224 R CA 0.805 56.877 56.100 -0.047 0.000 0.996 224 R CB -0.888 29.312 30.300 -0.165 0.000 0.902 224 R HN 0.328 nan 8.270 nan 0.000 0.449 225 H N 1.982 121.052 119.070 0.000 0.000 2.289 225 H HA -0.113 4.443 4.556 0.000 0.000 0.294 225 H C 1.836 177.185 175.328 0.034 0.000 1.095 225 H CA 1.899 57.957 56.048 0.015 0.000 1.256 225 H CB 0.246 30.015 29.762 0.011 0.000 1.359 225 H HN -0.117 nan 8.280 nan 0.000 0.487 226 K N -0.364 120.077 120.400 0.070 0.000 1.980 226 K HA -0.129 4.191 4.320 0.000 0.000 0.208 226 K C 2.362 178.947 176.600 -0.026 0.000 1.043 226 K CA 1.333 57.596 56.287 -0.041 0.000 0.938 226 K CB -1.177 31.324 32.500 0.001 0.000 0.724 226 K HN 0.399 nan 8.250 nan 0.000 0.438 227 W N 2.602 123.856 121.300 -0.077 0.000 2.359 227 W HA -0.202 4.458 4.660 -0.000 0.000 0.275 227 W C 2.352 178.825 176.519 -0.076 0.000 1.217 227 W CA 1.807 59.109 57.345 -0.071 0.000 1.196 227 W CB -0.663 28.757 29.460 -0.067 0.000 1.129 227 W HN 0.187 nan 8.180 nan 0.000 0.566 228 S N -0.236 115.531 115.700 0.112 0.000 2.380 228 S HA -0.289 4.181 4.470 0.000 0.000 0.229 228 S C 1.788 176.404 174.600 0.027 0.000 1.043 228 S CA 1.684 59.915 58.200 0.051 0.000 1.038 228 S CB -1.313 61.887 63.200 0.000 0.000 0.872 228 S HN 0.148 nan 8.310 nan 0.000 0.456 229 V N 2.337 122.239 119.914 -0.020 0.000 2.287 229 V HA -0.192 3.928 4.120 0.000 0.000 0.248 229 V C 2.464 178.556 176.094 -0.002 0.000 1.053 229 V CA 1.910 64.190 62.300 -0.033 0.000 1.027 229 V CB -0.889 30.890 31.823 -0.073 0.000 0.646 229 V HN 0.441 nan 8.190 nan 0.000 0.447 230 L N -0.527 120.705 121.223 0.016 0.000 1.976 230 L HA -0.185 4.155 4.340 0.000 0.000 0.209 230 L C 2.725 179.653 176.870 0.096 0.000 1.071 230 L CA 1.773 56.648 54.840 0.059 0.000 0.746 230 L CB -0.712 41.422 42.059 0.125 0.000 0.890 230 L HN 0.241 nan 8.230 nan 0.000 0.432 231 K N -0.378 120.104 120.400 0.137 0.000 2.097 231 K HA -0.102 4.218 4.320 0.000 0.000 0.206 231 K C 2.186 178.818 176.600 0.053 0.000 1.049 231 K CA 1.457 57.801 56.287 0.095 0.000 0.933 231 K CB -0.327 32.224 32.500 0.086 0.000 0.717 231 K HN 0.191 nan 8.250 nan 0.000 0.442 232 S N 0.782 116.506 115.700 0.040 0.000 2.447 232 S HA -0.039 4.431 4.470 0.000 0.000 0.233 232 S C 0.734 175.345 174.600 0.020 0.000 1.006 232 S CA 0.341 58.555 58.200 0.024 0.000 0.957 232 S CB -0.070 63.138 63.200 0.014 0.000 0.773 232 S HN 0.255 nan 8.310 nan 0.000 0.507 233 R N 1.978 122.491 120.500 0.022 0.000 2.583 233 R HA 0.064 4.404 4.340 0.000 0.000 0.274 233 R C -0.116 176.196 176.300 0.019 0.000 0.998 233 R CA 0.762 56.873 56.100 0.017 0.000 1.081 233 R CB 0.307 30.617 30.300 0.017 0.000 0.940 233 R HN 0.123 nan 8.270 nan 0.000 0.413 234 K N 3.643 124.053 120.400 0.016 0.000 2.385 234 K HA 0.480 4.800 4.320 0.000 0.000 0.248 234 K C -0.737 175.875 176.600 0.021 0.000 0.955 234 K CA -0.796 55.502 56.287 0.018 0.000 0.816 234 K CB 2.110 34.620 32.500 0.016 0.000 1.250 234 K HN 0.332 nan 8.250 nan 0.000 0.434 235 L N 0.660 121.899 121.223 0.027 0.000 2.341 235 L HA 0.787 5.127 4.340 0.000 0.000 0.267 235 L C -0.654 176.245 176.870 0.048 0.000 1.009 235 L CA -1.037 53.824 54.840 0.036 0.000 0.819 235 L CB 2.145 44.227 42.059 0.039 0.000 1.323 235 L HN 0.753 nan 8.230 nan 0.000 0.425 236 A N 1.413 124.272 122.820 0.064 0.000 2.455 236 A HA 0.652 4.972 4.320 0.000 0.000 0.300 236 A C -2.116 175.547 177.584 0.132 0.000 1.040 236 A CA -0.371 51.713 52.037 0.078 0.000 0.697 236 A CB 1.363 20.387 19.000 0.040 0.000 1.265 236 A HN 0.615 nan 8.150 nan 0.000 0.407 237 Y N 2.288 122.588 120.300 -0.000 0.000 2.332 237 Y HA 0.599 5.149 4.550 0.000 0.000 0.326 237 Y C -0.079 175.820 175.900 -0.001 0.000 0.978 237 Y CA -0.455 57.645 58.100 -0.000 0.000 1.205 237 Y CB 1.251 39.711 38.460 0.000 0.000 1.131 237 Y HN 0.641 nan 8.280 nan 0.000 0.462 238 R N 7.246 127.498 120.500 -0.412 0.000 2.587 238 R HA 0.305 4.645 4.340 0.000 0.000 0.283 238 R C -2.514 173.525 176.300 -0.436 0.000 1.472 238 R CA -1.666 54.240 56.100 -0.324 0.000 1.578 238 R CB 0.522 30.730 30.300 -0.155 0.000 1.130 238 R HN 0.557 nan 8.270 nan 0.000 0.602 239 P HA 0.139 nan 4.420 nan 0.000 0.270 239 P C -1.853 175.352 177.300 -0.158 0.000 1.223 239 P CA -0.921 61.978 63.100 -0.335 0.000 0.785 239 P CB 0.516 32.092 31.700 -0.206 0.000 0.923 240 P HA 0.025 nan 4.420 nan 0.000 0.226 240 P C 0.203 177.482 177.300 -0.036 0.000 1.161 240 P CA 0.530 63.594 63.100 -0.060 0.000 0.804 240 P CB 0.245 31.917 31.700 -0.047 0.000 0.829 241 K N 0.000 120.384 120.400 -0.027 0.000 2.780 241 K HA 0.000 4.320 4.320 0.000 0.000 0.191 241 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 241 K CB 0.000 32.508 32.500 0.014 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543