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 2va1_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRKQRIVIKI SGACLKQNDS SIIDFIKIND LAEQIEKISK KYIVSIVLGG DATA SEQUENCE GNIWRGSIAK ELDMDRNLAD NMGMMATIIN GLALENALNH LNVNTIVLSA DATA SEQUENCE IKCDKLVHES SANNIKKAIE KEQVMIFVAG TGFPYFTTDS CAAIRAAETE DATA SEQUENCE SSIILMGKNG VDGVYDSDPK INPNAQFYEH ITFNMALTQN LKVMDATALA DATA SEQUENCE LCQENNINLL VFNIDKPNAI VDVLEKKNKY TIVSK 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 R N 1.976 122.448 120.500 -0.046 0.000 2.664 2 R HA 0.384 4.724 4.340 -0.000 0.000 0.281 2 R C -0.984 175.286 176.300 -0.051 0.000 1.383 2 R CA -0.648 55.430 56.100 -0.038 0.000 1.563 2 R CB 0.713 30.995 30.300 -0.029 0.000 1.131 2 R HN 0.440 nan 8.270 nan 0.000 0.599 3 K N 1.921 122.293 120.400 -0.047 0.000 2.379 3 K HA 0.025 4.345 4.320 -0.000 0.000 0.284 3 K C 0.229 176.821 176.600 -0.013 0.000 1.044 3 K CA -0.069 56.182 56.287 -0.061 0.000 0.974 3 K CB 0.710 33.191 32.500 -0.032 0.000 0.962 3 K HN 0.123 nan 8.250 nan 0.000 0.474 4 Q N 2.091 121.883 119.800 -0.014 0.000 2.306 4 Q HA 0.148 4.488 4.340 -0.000 0.000 0.241 4 Q C -0.669 175.439 176.000 0.180 0.000 0.948 4 Q CA 0.095 55.947 55.803 0.081 0.000 0.886 4 Q CB 0.907 29.705 28.738 0.100 0.000 1.227 4 Q HN 0.334 nan 8.270 nan 0.000 0.457 5 R N 2.620 123.205 120.500 0.141 0.000 2.346 5 R HA 0.589 4.929 4.340 -0.000 0.000 0.311 5 R C -0.469 175.898 176.300 0.112 0.000 0.983 5 R CA -0.498 55.679 56.100 0.129 0.000 0.880 5 R CB 0.598 30.953 30.300 0.090 0.000 1.100 5 R HN 0.661 nan 8.270 nan 0.000 0.453 6 I N -1.605 119.016 120.570 0.087 0.000 2.828 6 I HA 0.599 4.769 4.170 -0.000 0.000 0.302 6 I C -0.831 175.311 176.117 0.040 0.000 1.101 6 I CA -1.342 59.970 61.300 0.020 0.000 1.031 6 I CB 2.274 40.199 38.000 -0.125 0.000 1.231 6 I HN 0.156 nan 8.210 nan 0.000 0.427 7 V N 5.702 125.642 119.914 0.044 0.000 2.417 7 V HA 0.481 4.601 4.120 -0.000 0.000 0.291 7 V C -0.034 176.098 176.094 0.063 0.000 1.024 7 V CA -0.393 61.952 62.300 0.076 0.000 0.861 7 V CB 1.669 33.543 31.823 0.085 0.000 0.985 7 V HN 0.527 nan 8.190 nan 0.000 0.436 8 I N 4.832 125.447 120.570 0.075 0.000 2.354 8 I HA 0.394 4.564 4.170 -0.000 0.000 0.286 8 I C 0.238 176.413 176.117 0.095 0.000 1.007 8 I CA -0.448 60.904 61.300 0.087 0.000 1.167 8 I CB 1.237 39.280 38.000 0.073 0.000 1.320 8 I HN 0.475 nan 8.210 nan 0.000 0.458 9 K N 7.833 128.289 120.400 0.095 0.000 2.316 9 K HA 0.462 4.782 4.320 -0.000 0.000 0.289 9 K C -0.873 175.760 176.600 0.055 0.000 1.070 9 K CA -0.294 56.038 56.287 0.075 0.000 0.928 9 K CB 0.589 33.127 32.500 0.063 0.000 1.039 9 K HN 0.583 nan 8.250 nan 0.000 0.480 10 I N 4.272 124.876 120.570 0.055 0.000 2.390 10 I HA 0.033 4.203 4.170 -0.000 0.000 0.283 10 I C 0.429 176.568 176.117 0.036 0.000 1.016 10 I CA -0.524 60.800 61.300 0.040 0.000 1.151 10 I CB 1.625 39.654 38.000 0.048 0.000 1.293 10 I HN 0.597 nan 8.210 nan 0.000 0.458 11 S N 3.802 119.513 115.700 0.019 0.000 2.600 11 S HA 0.218 4.688 4.470 -0.000 0.000 0.265 11 S C 1.487 176.103 174.600 0.027 0.000 1.325 11 S CA -0.035 58.179 58.200 0.023 0.000 1.002 11 S CB 1.443 64.648 63.200 0.008 0.000 0.921 11 S HN 0.775 nan 8.310 nan 0.000 0.554 12 G N 0.843 109.664 108.800 0.035 0.000 2.442 12 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.219 12 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.219 12 G C 1.551 176.467 174.900 0.027 0.000 1.141 12 G CA 0.752 45.875 45.100 0.038 0.000 0.763 12 G HN 1.196 nan 8.290 nan 0.000 0.554 13 A N -0.101 122.728 122.820 0.015 0.000 2.076 13 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 13 A C 2.424 180.010 177.584 0.005 0.000 1.160 13 A CA 1.660 53.701 52.037 0.007 0.000 0.653 13 A CB -0.815 18.184 19.000 -0.002 0.000 0.801 13 A HN 0.449 nan 8.150 nan 0.000 0.455 14 C N -1.009 118.294 119.300 0.006 0.000 2.437 14 C HA 0.114 4.574 4.460 -0.000 0.000 0.283 14 C C 2.060 177.057 174.990 0.013 0.000 1.424 14 C CA 0.616 59.637 59.018 0.006 0.000 1.782 14 C CB -1.392 26.352 27.740 0.007 0.000 1.833 14 C HN 0.606 nan 8.230 nan 0.000 0.532 15 L N -0.397 120.838 121.223 0.020 0.000 2.664 15 L HA 0.205 4.545 4.340 -0.000 0.000 0.233 15 L C 0.782 177.668 176.870 0.027 0.000 1.113 15 L CA 0.452 55.308 54.840 0.027 0.000 0.896 15 L CB -0.171 41.910 42.059 0.037 0.000 1.163 15 L HN 0.175 nan 8.230 nan 0.000 0.497 16 K N 0.142 120.554 120.400 0.020 0.000 2.270 16 K HA 0.209 4.529 4.320 -0.000 0.000 0.255 16 K C 0.194 176.800 176.600 0.009 0.000 0.936 16 K CA -0.300 55.999 56.287 0.021 0.000 0.809 16 K CB 2.302 34.815 32.500 0.022 0.000 1.131 16 K HN -0.243 nan 8.250 nan 0.000 0.427 17 Q N 2.816 122.622 119.800 0.010 0.000 2.263 17 Q HA 0.098 4.438 4.340 -0.000 0.000 0.196 17 Q C -0.198 175.805 176.000 0.005 0.000 0.965 17 Q CA 1.176 56.980 55.803 0.001 0.000 0.851 17 Q CB 0.406 29.140 28.738 -0.006 0.000 0.948 17 Q HN 0.783 nan 8.270 nan 0.000 0.516 18 N N -1.533 117.175 118.700 0.013 0.000 2.972 18 N HA 0.164 4.904 4.740 -0.000 0.000 0.262 18 N C -0.652 174.868 175.510 0.017 0.000 1.478 18 N CA -0.371 52.686 53.050 0.012 0.000 0.841 18 N CB 0.432 38.926 38.487 0.012 0.000 1.512 18 N HN -0.187 nan 8.380 nan 0.000 0.548 19 D N 0.223 120.630 120.400 0.013 0.000 2.310 19 D HA -0.100 4.540 4.640 -0.000 0.000 0.212 19 D C 1.799 178.111 176.300 0.020 0.000 0.965 19 D CA 1.158 55.166 54.000 0.013 0.000 0.879 19 D CB -0.126 40.678 40.800 0.006 0.000 0.921 19 D HN 0.608 nan 8.370 nan 0.000 0.510 20 S N -1.303 114.411 115.700 0.024 0.000 2.423 20 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 20 S C 1.043 175.664 174.600 0.035 0.000 1.014 20 S CA 0.127 58.344 58.200 0.028 0.000 0.965 20 S CB 0.237 63.455 63.200 0.029 0.000 0.785 20 S HN 0.023 nan 8.310 nan 0.000 0.495 21 S N -0.097 115.627 115.700 0.041 0.000 2.619 21 S HA 0.515 4.985 4.470 -0.000 0.000 0.280 21 S C 0.699 175.329 174.600 0.049 0.000 1.150 21 S CA -0.782 57.449 58.200 0.050 0.000 0.978 21 S CB 1.036 64.278 63.200 0.070 0.000 1.041 21 S HN 0.425 nan 8.310 nan 0.000 0.485 22 I N 2.886 123.486 120.570 0.049 0.000 2.361 22 I HA 0.250 4.420 4.170 -0.000 0.000 0.251 22 I C 0.123 176.271 176.117 0.053 0.000 1.133 22 I CA 1.233 62.562 61.300 0.050 0.000 1.413 22 I CB -0.143 37.889 38.000 0.053 0.000 1.073 22 I HN 0.454 nan 8.210 nan 0.000 0.424 23 I N 1.225 121.832 120.570 0.063 0.000 2.466 23 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 23 I C -1.194 174.981 176.117 0.097 0.000 1.026 23 I CA -0.661 60.681 61.300 0.071 0.000 1.078 23 I CB 1.886 39.929 38.000 0.071 0.000 1.249 23 I HN -0.001 nan 8.210 nan 0.000 0.429 24 D N 4.471 124.922 120.400 0.084 0.000 2.232 24 D HA 0.219 4.859 4.640 -0.000 0.000 0.242 24 D C 0.821 177.183 176.300 0.104 0.000 1.093 24 D CA -0.441 53.616 54.000 0.095 0.000 0.845 24 D CB 0.957 41.764 40.800 0.013 0.000 1.124 24 D HN 0.420 nan 8.370 nan 0.000 0.467 25 F N 3.037 123.002 119.950 0.025 0.000 2.234 25 F HA 0.027 4.554 4.527 -0.000 0.000 0.299 25 F C 1.373 177.191 175.800 0.030 0.000 1.087 25 F CA 0.523 58.541 58.000 0.030 0.000 1.340 25 F CB -0.541 38.478 39.000 0.031 0.000 1.031 25 F HN 0.308 nan 8.300 nan 0.000 0.500 26 I N 1.173 121.309 120.570 -0.723 0.000 2.202 26 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 26 I C 2.425 178.427 176.117 -0.192 0.000 1.091 26 I CA 1.507 62.507 61.300 -0.500 0.000 1.368 26 I CB -0.583 37.097 38.000 -0.532 0.000 1.058 26 I HN 0.091 nan 8.210 nan 0.000 0.410 27 K N 0.617 120.936 120.400 -0.136 0.000 2.057 27 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 27 K C 2.232 178.824 176.600 -0.013 0.000 1.049 27 K CA 1.470 57.725 56.287 -0.054 0.000 0.931 27 K CB -0.221 32.259 32.500 -0.034 0.000 0.714 27 K HN 0.298 nan 8.250 nan 0.000 0.440 28 I N 1.461 122.036 120.570 0.008 0.000 2.439 28 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 28 I C 1.479 177.623 176.117 0.046 0.000 1.139 28 I CA 1.309 62.633 61.300 0.039 0.000 1.438 28 I CB -0.013 38.025 38.000 0.064 0.000 1.085 28 I HN 0.237 nan 8.210 nan 0.000 0.427 29 N N 0.274 119.002 118.700 0.047 0.000 2.216 29 N HA -0.219 4.521 4.740 -0.000 0.000 0.183 29 N C 1.422 176.952 175.510 0.034 0.000 1.017 29 N CA 1.175 54.261 53.050 0.059 0.000 0.861 29 N CB -0.047 38.491 38.487 0.085 0.000 0.986 29 N HN 0.301 nan 8.380 nan 0.000 0.428 30 D N 0.943 121.348 120.400 0.008 0.000 2.117 30 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 30 D C 1.935 178.250 176.300 0.024 0.000 0.987 30 D CA 0.675 54.681 54.000 0.009 0.000 0.829 30 D CB -0.065 40.731 40.800 -0.006 0.000 0.961 30 D HN 0.036 nan 8.370 nan 0.000 0.460 31 L N 0.477 121.716 121.223 0.028 0.000 2.012 31 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 31 L C 2.495 179.386 176.870 0.036 0.000 1.073 31 L CA 1.756 56.617 54.840 0.036 0.000 0.748 31 L CB -1.452 40.629 42.059 0.037 0.000 0.891 31 L HN 0.096 nan 8.230 nan 0.000 0.431 32 A N -0.634 122.208 122.820 0.037 0.000 1.902 32 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 32 A C 2.155 179.761 177.584 0.036 0.000 1.181 32 A CA 1.569 53.628 52.037 0.036 0.000 0.623 32 A CB -0.450 18.577 19.000 0.045 0.000 0.818 32 A HN 0.484 nan 8.150 nan 0.000 0.443 33 E N -0.455 119.767 120.200 0.037 0.000 2.085 33 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 33 E C 2.332 178.950 176.600 0.030 0.000 0.994 33 E CA 1.472 57.893 56.400 0.034 0.000 0.801 33 E CB -0.194 29.524 29.700 0.031 0.000 0.743 33 E HN 0.743 nan 8.360 nan 0.000 0.453 34 Q N 0.180 119.998 119.800 0.030 0.000 2.079 34 Q HA -0.137 4.203 4.340 -0.000 0.000 0.200 34 Q C 2.322 178.338 176.000 0.026 0.000 0.974 34 Q CA 1.035 56.854 55.803 0.027 0.000 0.840 34 Q CB -0.103 28.652 28.738 0.029 0.000 0.898 34 Q HN 0.327 nan 8.270 nan 0.000 0.430 35 I N 0.863 121.449 120.570 0.027 0.000 2.286 35 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 35 I C 2.540 178.675 176.117 0.031 0.000 1.115 35 I CA 0.910 62.225 61.300 0.026 0.000 1.392 35 I CB -0.291 37.722 38.000 0.022 0.000 1.065 35 I HN 0.241 nan 8.210 nan 0.000 0.418 36 E N 1.566 121.784 120.200 0.030 0.000 2.065 36 E HA -0.292 4.058 4.350 -0.000 0.000 0.201 36 E C 2.148 178.770 176.600 0.035 0.000 1.016 36 E CA 1.831 58.249 56.400 0.031 0.000 0.818 36 E CB 0.006 29.725 29.700 0.031 0.000 0.749 36 E HN 0.469 nan 8.360 nan 0.000 0.453 37 K N -0.086 120.336 120.400 0.037 0.000 2.057 37 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 37 K C 2.323 178.962 176.600 0.065 0.000 1.050 37 K CA 1.101 57.413 56.287 0.041 0.000 0.935 37 K CB -0.122 32.399 32.500 0.035 0.000 0.715 37 K HN 0.144 nan 8.250 nan 0.000 0.439 38 I N 1.183 121.798 120.570 0.076 0.000 2.286 38 I HA -0.268 3.901 4.170 -0.000 0.000 0.248 38 I C 2.343 178.570 176.117 0.184 0.000 1.115 38 I CA 1.237 62.621 61.300 0.141 0.000 1.392 38 I CB -0.305 37.727 38.000 0.053 0.000 1.065 38 I HN 0.180 nan 8.210 nan 0.000 0.418 39 S N 0.484 116.246 115.700 0.103 0.000 2.507 39 S HA -0.128 4.342 4.470 -0.000 0.000 0.235 39 S C 1.798 176.435 174.600 0.063 0.000 0.988 39 S CA 0.724 58.975 58.200 0.086 0.000 0.944 39 S CB -0.337 62.891 63.200 0.047 0.000 0.762 39 S HN 0.415 nan 8.310 nan 0.000 0.526 40 K N 0.508 120.939 120.400 0.052 0.000 2.228 40 K HA 0.140 4.460 4.320 -0.000 0.000 0.202 40 K C 1.745 178.333 176.600 -0.021 0.000 1.051 40 K CA 0.930 57.226 56.287 0.015 0.000 0.960 40 K CB 0.039 32.546 32.500 0.011 0.000 0.743 40 K HN 0.270 nan 8.250 nan 0.000 0.458 41 K N -1.218 119.164 120.400 -0.030 0.000 2.391 41 K HA 0.163 4.483 4.320 -0.000 0.000 0.197 41 K C -0.588 175.771 176.600 -0.402 0.000 1.087 41 K CA 0.222 56.370 56.287 -0.233 0.000 1.012 41 K CB 0.697 32.993 32.500 -0.339 0.000 0.925 41 K HN -0.043 nan 8.250 nan 0.000 0.547 42 Y N -0.612 119.683 120.300 -0.007 0.000 2.545 42 Y HA 0.427 4.977 4.550 0.000 0.000 0.348 42 Y C -0.413 175.488 175.900 0.001 0.000 1.002 42 Y CA -1.300 56.798 58.100 -0.003 0.000 1.039 42 Y CB 1.325 39.782 38.460 -0.005 0.000 1.271 42 Y HN -0.259 nan 8.280 nan 0.000 0.467 43 I N 2.961 123.637 120.570 0.176 0.000 2.322 43 I HA 0.222 4.392 4.170 -0.000 0.000 0.292 43 I C -0.831 175.354 176.117 0.113 0.000 1.060 43 I CA -0.185 61.181 61.300 0.110 0.000 1.309 43 I CB 0.299 38.346 38.000 0.079 0.000 1.415 43 I HN 0.232 nan 8.210 nan 0.000 0.492 44 V N 5.971 125.932 119.914 0.079 0.000 2.394 44 V HA 0.348 4.468 4.120 -0.000 0.000 0.282 44 V C 0.078 176.197 176.094 0.041 0.000 1.031 44 V CA -0.396 61.937 62.300 0.055 0.000 0.881 44 V CB 1.471 33.316 31.823 0.036 0.000 0.982 44 V HN 0.684 nan 8.190 nan 0.000 0.451 45 S N 5.892 121.641 115.700 0.082 0.000 2.449 45 S HA 0.631 5.101 4.470 -0.000 0.000 0.310 45 S C -0.464 174.212 174.600 0.127 0.000 1.096 45 S CA -0.489 57.789 58.200 0.130 0.000 1.095 45 S CB 1.071 64.483 63.200 0.352 0.000 1.007 45 S HN 0.450 nan 8.310 nan 0.000 0.474 46 I N 3.486 124.104 120.570 0.079 0.000 2.354 46 I HA 0.378 4.547 4.170 -0.000 0.000 0.292 46 I C -0.394 175.822 176.117 0.164 0.000 0.989 46 I CA -0.688 60.666 61.300 0.090 0.000 1.188 46 I CB 1.260 39.279 38.000 0.031 0.000 1.342 46 I HN 0.272 nan 8.210 nan 0.000 0.457 47 V N 7.657 127.667 119.914 0.160 0.000 2.357 47 V HA 0.426 4.545 4.120 -0.000 0.000 0.284 47 V C 0.172 176.331 176.094 0.108 0.000 1.018 47 V CA -0.554 61.843 62.300 0.162 0.000 0.841 47 V CB 1.883 33.790 31.823 0.141 0.000 0.991 47 V HN 0.464 nan 8.190 nan 0.000 0.437 48 L N 3.925 125.208 121.223 0.100 0.000 2.334 48 L HA 0.786 5.125 4.340 -0.000 0.000 0.275 48 L C 0.968 177.882 176.870 0.075 0.000 1.036 48 L CA -0.087 54.798 54.840 0.076 0.000 0.807 48 L CB 1.635 43.733 42.059 0.065 0.000 1.231 48 L HN 0.736 nan 8.230 nan 0.000 0.438 49 G N 0.148 108.989 108.800 0.067 0.000 2.531 49 G HA2 0.491 4.451 3.960 -0.000 0.000 0.313 49 G HA3 0.491 4.451 3.960 -0.000 0.000 0.313 49 G C 0.335 175.281 174.900 0.076 0.000 1.238 49 G CA -0.083 45.060 45.100 0.072 0.000 0.994 49 G HN 0.744 nan 8.290 nan 0.000 0.493 50 G N -1.474 107.382 108.800 0.094 0.000 3.839 50 G HA2 0.372 4.332 3.960 -0.000 0.000 0.286 50 G HA3 0.372 4.332 3.960 -0.000 0.000 0.286 50 G C 1.163 176.139 174.900 0.127 0.000 1.005 50 G CA 0.957 46.124 45.100 0.112 0.000 0.824 50 G HN 0.969 nan 8.290 nan 0.000 0.489 51 G N 2.094 110.948 108.800 0.088 0.000 2.479 51 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 51 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 51 G C 1.606 176.531 174.900 0.041 0.000 1.115 51 G CA 1.233 46.366 45.100 0.055 0.000 0.757 51 G HN 0.528 nan 8.290 nan 0.000 0.560 52 N N 0.552 119.283 118.700 0.052 0.000 2.459 52 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 52 N C 1.731 177.278 175.510 0.062 0.000 1.046 52 N CA 0.928 54.005 53.050 0.045 0.000 0.904 52 N CB -0.109 38.405 38.487 0.044 0.000 0.964 52 N HN 0.468 nan 8.380 nan 0.000 0.444 53 I N -2.556 118.074 120.570 0.100 0.000 3.812 53 I HA 0.226 4.396 4.170 -0.000 0.000 0.292 53 I C 0.246 176.502 176.117 0.231 0.000 1.206 53 I CA -0.063 61.322 61.300 0.141 0.000 1.370 53 I CB 0.643 38.726 38.000 0.139 0.000 1.328 53 I HN 0.078 nan 8.210 nan 0.000 0.453 54 W N 3.893 125.197 121.300 0.006 0.000 2.998 54 W HA 0.493 5.153 4.660 -0.000 0.000 0.335 54 W C -1.223 175.297 176.519 0.002 0.000 1.110 54 W CA -0.555 56.791 57.345 0.003 0.000 1.230 54 W CB 1.869 31.330 29.460 0.002 0.000 1.405 54 W HN -0.071 nan 8.180 nan 0.000 0.493 55 R N 2.111 122.139 120.500 -0.786 0.000 2.855 55 R HA 0.575 4.915 4.340 -0.000 0.000 0.266 55 R C 0.538 176.415 176.300 -0.705 0.000 1.034 55 R CA -0.073 55.707 56.100 -0.533 0.000 0.944 55 R CB 0.999 31.134 30.300 -0.275 0.000 1.219 55 R HN 0.542 nan 8.270 nan 0.000 0.474 56 G N 0.242 108.857 108.800 -0.308 0.000 2.450 56 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 56 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 56 G C 1.292 176.059 174.900 -0.222 0.000 1.130 56 G CA 1.069 46.054 45.100 -0.191 0.000 0.760 56 G HN 0.739 nan 8.290 nan 0.000 0.557 57 S N 0.767 116.320 115.700 -0.245 0.000 2.402 57 S HA -0.037 4.433 4.470 -0.000 0.000 0.229 57 S C 2.267 176.722 174.600 -0.242 0.000 1.021 57 S CA 0.970 59.053 58.200 -0.194 0.000 0.974 57 S CB -0.235 62.874 63.200 -0.151 0.000 0.800 57 S HN 0.242 nan 8.310 nan 0.000 0.484 58 I N 2.740 123.054 120.570 -0.427 0.000 2.315 58 I HA -0.021 4.149 4.170 -0.000 0.000 0.248 58 I C 3.021 178.948 176.117 -0.316 0.000 1.117 58 I CA 1.189 62.214 61.300 -0.458 0.000 1.404 58 I CB -2.116 35.404 38.000 -0.800 0.000 1.071 58 I HN 0.404 nan 8.210 nan 0.000 0.419 59 A N 1.711 124.334 122.820 -0.329 0.000 1.908 59 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 59 A C 2.322 179.930 177.584 0.040 0.000 1.181 59 A CA 1.521 53.602 52.037 0.073 0.000 0.627 59 A CB -0.376 18.740 19.000 0.193 0.000 0.818 59 A HN 0.269 nan 8.150 nan 0.000 0.445 60 K N 0.210 120.593 120.400 -0.028 0.000 2.026 60 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 60 K C 1.740 178.335 176.600 -0.009 0.000 1.048 60 K CA 1.588 57.866 56.287 -0.014 0.000 0.929 60 K CB -0.644 31.837 32.500 -0.033 0.000 0.713 60 K HN 0.711 nan 8.250 nan 0.000 0.439 61 E N 0.732 120.915 120.200 -0.029 0.000 2.118 61 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 61 E C 1.765 178.373 176.600 0.013 0.000 0.992 61 E CA 0.812 57.202 56.400 -0.017 0.000 0.804 61 E CB -0.113 29.564 29.700 -0.037 0.000 0.741 61 E HN 0.216 nan 8.360 nan 0.000 0.458 62 L N 0.786 122.032 121.223 0.039 0.000 2.612 62 L HA 0.033 4.373 4.340 -0.000 0.000 0.230 62 L C 0.211 177.119 176.870 0.064 0.000 1.140 62 L CA -0.221 54.662 54.840 0.071 0.000 0.896 62 L CB -0.051 42.092 42.059 0.140 0.000 1.065 62 L HN 0.023 nan 8.230 nan 0.000 0.447 63 D N 1.380 121.809 120.400 0.048 0.000 2.697 63 D HA -0.233 4.407 4.640 -0.000 0.000 0.235 63 D C 0.007 176.339 176.300 0.053 0.000 1.167 63 D CA 0.917 54.942 54.000 0.041 0.000 0.656 63 D CB -0.466 40.352 40.800 0.030 0.000 1.025 63 D HN 0.223 nan 8.370 nan 0.000 0.419 64 M N 0.971 120.618 119.600 0.077 0.000 2.113 64 M HA 0.142 4.622 4.480 -0.000 0.000 0.352 64 M C 0.556 176.897 176.300 0.068 0.000 1.170 64 M CA -0.619 54.734 55.300 0.089 0.000 1.053 64 M CB 1.298 33.997 32.600 0.166 0.000 1.601 64 M HN 0.032 nan 8.290 nan 0.000 0.459 65 D N 2.025 122.452 120.400 0.045 0.000 2.400 65 D HA -0.044 4.596 4.640 -0.000 0.000 0.238 65 D C 0.920 177.230 176.300 0.016 0.000 1.157 65 D CA 0.249 54.269 54.000 0.034 0.000 0.889 65 D CB 1.001 41.820 40.800 0.033 0.000 1.199 65 D HN 0.555 nan 8.370 nan 0.000 0.436 66 R N 2.288 122.779 120.500 -0.014 0.000 2.096 66 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 66 R C 1.626 177.844 176.300 -0.136 0.000 1.127 66 R CA 1.549 57.577 56.100 -0.119 0.000 0.968 66 R CB -0.297 29.828 30.300 -0.290 0.000 0.861 66 R HN 0.450 nan 8.270 nan 0.000 0.440 67 N N 0.200 118.864 118.700 -0.060 0.000 2.069 67 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 67 N C 1.520 176.999 175.510 -0.052 0.000 1.031 67 N CA 1.402 54.435 53.050 -0.029 0.000 0.852 67 N CB -0.352 38.151 38.487 0.025 0.000 1.018 67 N HN 0.197 nan 8.380 nan 0.000 0.423 68 L N 0.735 121.931 121.223 -0.045 0.000 2.072 68 L HA 0.070 4.410 4.340 -0.000 0.000 0.205 68 L C 2.117 178.922 176.870 -0.107 0.000 1.079 68 L CA 1.136 55.932 54.840 -0.073 0.000 0.752 68 L CB -0.698 41.331 42.059 -0.049 0.000 0.906 68 L HN 0.111 nan 8.230 nan 0.000 0.436 69 A N -0.680 122.125 122.820 -0.025 0.000 1.883 69 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 69 A C 1.991 179.573 177.584 -0.003 0.000 1.186 69 A CA 2.114 54.198 52.037 0.079 0.000 0.624 69 A CB -0.815 18.318 19.000 0.223 0.000 0.822 69 A HN 0.480 nan 8.150 nan 0.000 0.444 70 D N -0.443 119.944 120.400 -0.022 0.000 2.219 70 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 70 D C 1.694 177.949 176.300 -0.076 0.000 0.970 70 D CA 0.962 54.952 54.000 -0.017 0.000 0.851 70 D CB -0.538 40.252 40.800 -0.016 0.000 0.943 70 D HN 0.643 nan 8.370 nan 0.000 0.488 71 N N -0.175 118.448 118.700 -0.128 0.000 2.188 71 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 71 N C 1.831 177.193 175.510 -0.245 0.000 1.018 71 N CA 0.592 53.549 53.050 -0.155 0.000 0.858 71 N CB 0.082 38.483 38.487 -0.144 0.000 0.989 71 N HN 0.058 nan 8.380 nan 0.000 0.426 72 M N 0.318 119.655 119.600 -0.438 0.000 2.086 72 M HA -0.060 4.420 4.480 -0.000 0.000 0.261 72 M C 2.435 178.413 176.300 -0.536 0.000 1.067 72 M CA 1.242 56.110 55.300 -0.719 0.000 1.116 72 M CB -1.513 30.097 32.600 -1.650 0.000 1.348 72 M HN 0.192 nan 8.290 nan 0.000 0.407 73 G N 0.077 108.638 108.800 -0.398 0.000 2.442 73 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 73 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 73 G C 1.621 176.513 174.900 -0.013 0.000 1.141 73 G CA 0.748 45.830 45.100 -0.031 0.000 0.763 73 G HN 0.384 nan 8.290 nan 0.000 0.554 74 M N -0.710 118.860 119.600 -0.050 0.000 2.175 74 M HA 0.074 4.554 4.480 -0.000 0.000 0.264 74 M C 2.508 178.790 176.300 -0.031 0.000 1.063 74 M CA 1.252 56.539 55.300 -0.022 0.000 1.119 74 M CB -0.202 32.381 32.600 -0.028 0.000 1.377 74 M HN 0.288 nan 8.290 nan 0.000 0.415 75 M N 0.831 120.387 119.600 -0.073 0.000 2.175 75 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 75 M C 2.155 178.436 176.300 -0.032 0.000 1.063 75 M CA 1.881 57.143 55.300 -0.064 0.000 1.119 75 M CB -0.607 31.931 32.600 -0.104 0.000 1.377 75 M HN 0.197 nan 8.290 nan 0.000 0.415 76 A N -0.738 122.068 122.820 -0.023 0.000 1.908 76 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 76 A C 2.275 179.884 177.584 0.042 0.000 1.181 76 A CA 2.505 54.562 52.037 0.033 0.000 0.627 76 A CB -1.686 17.370 19.000 0.094 0.000 0.818 76 A HN 0.699 nan 8.150 nan 0.000 0.445 77 T N -1.640 112.938 114.554 0.040 0.000 2.867 77 T HA -0.044 4.306 4.350 -0.000 0.000 0.268 77 T C 1.787 176.508 174.700 0.035 0.000 1.057 77 T CA 1.355 63.483 62.100 0.047 0.000 1.136 77 T CB -0.609 68.293 68.868 0.056 0.000 0.874 77 T HN 0.369 nan 8.240 nan 0.000 0.466 78 I N 0.757 121.340 120.570 0.021 0.000 2.226 78 I HA -0.063 4.107 4.170 -0.000 0.000 0.245 78 I C 2.539 178.662 176.117 0.011 0.000 1.100 78 I CA 1.285 62.593 61.300 0.013 0.000 1.374 78 I CB -0.438 37.562 38.000 -0.001 0.000 1.057 78 I HN 0.216 nan 8.210 nan 0.000 0.413 79 I N 0.933 121.511 120.570 0.013 0.000 2.127 79 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 79 I C 2.291 178.421 176.117 0.023 0.000 1.075 79 I CA 1.450 62.760 61.300 0.016 0.000 1.334 79 I CB -0.576 37.437 38.000 0.022 0.000 1.040 79 I HN 0.299 nan 8.210 nan 0.000 0.405 80 N N 1.171 119.890 118.700 0.032 0.000 2.104 80 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 80 N C 1.888 177.414 175.510 0.027 0.000 1.024 80 N CA 1.697 54.768 53.050 0.035 0.000 0.853 80 N CB -0.898 37.615 38.487 0.044 0.000 1.008 80 N HN 0.457 nan 8.380 nan 0.000 0.424 81 G N 1.086 109.900 108.800 0.024 0.000 2.418 81 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 81 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 81 G C 1.676 176.577 174.900 0.002 0.000 1.158 81 G CA 0.452 45.560 45.100 0.014 0.000 0.771 81 G HN 0.252 nan 8.290 nan 0.000 0.545 82 L N 0.555 121.779 121.223 0.002 0.000 2.109 82 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 82 L C 3.342 180.207 176.870 -0.008 0.000 1.086 82 L CA 0.858 55.694 54.840 -0.007 0.000 0.760 82 L CB -0.278 41.776 42.059 -0.008 0.000 0.910 82 L HN 0.289 nan 8.230 nan 0.000 0.437 83 A N -0.202 122.621 122.820 0.006 0.000 1.898 83 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 83 A C 2.277 179.867 177.584 0.010 0.000 1.181 83 A CA 1.176 53.222 52.037 0.014 0.000 0.620 83 A CB -0.598 18.421 19.000 0.033 0.000 0.819 83 A HN 0.333 nan 8.150 nan 0.000 0.442 84 L N -0.236 120.993 121.223 0.010 0.000 2.056 84 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 84 L C 2.401 179.262 176.870 -0.015 0.000 1.078 84 L CA 2.423 57.267 54.840 0.008 0.000 0.749 84 L CB -0.663 41.404 42.059 0.012 0.000 0.901 84 L HN 0.680 nan 8.230 nan 0.000 0.433 85 E N 0.147 120.331 120.200 -0.027 0.000 2.085 85 E HA -0.326 4.024 4.350 -0.000 0.000 0.194 85 E C 1.833 178.383 176.600 -0.084 0.000 0.994 85 E CA 1.853 58.225 56.400 -0.045 0.000 0.801 85 E CB -0.048 29.630 29.700 -0.038 0.000 0.743 85 E HN 0.532 nan 8.360 nan 0.000 0.453 86 N N 0.138 118.778 118.700 -0.100 0.000 2.069 86 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 86 N C 1.685 177.028 175.510 -0.278 0.000 1.031 86 N CA 1.945 54.871 53.050 -0.206 0.000 0.852 86 N CB -0.286 38.120 38.487 -0.135 0.000 1.018 86 N HN 0.237 nan 8.380 nan 0.000 0.423 87 A N 0.314 123.081 122.820 -0.087 0.000 1.908 87 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 87 A C 2.283 179.870 177.584 0.004 0.000 1.181 87 A CA 1.148 53.191 52.037 0.011 0.000 0.627 87 A CB -0.795 18.238 19.000 0.056 0.000 0.818 87 A HN 0.391 nan 8.150 nan 0.000 0.445 88 L N -0.538 120.669 121.223 -0.026 0.000 2.156 88 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 88 L C 2.218 179.074 176.870 -0.024 0.000 1.095 88 L CA 0.756 55.590 54.840 -0.011 0.000 0.770 88 L CB -0.510 41.540 42.059 -0.016 0.000 0.914 88 L HN 0.332 nan 8.230 nan 0.000 0.439 89 N N -0.620 118.027 118.700 -0.088 0.000 2.166 89 N HA -0.183 4.556 4.740 -0.000 0.000 0.186 89 N C 1.773 177.271 175.510 -0.020 0.000 1.019 89 N CA 1.131 54.128 53.050 -0.089 0.000 0.856 89 N CB -0.324 38.072 38.487 -0.152 0.000 0.993 89 N HN 0.348 nan 8.380 nan 0.000 0.426 90 H N 0.202 119.283 119.070 0.018 0.000 2.518 90 H HA 0.061 4.617 4.556 -0.000 0.000 0.289 90 H C 1.384 176.724 175.328 0.020 0.000 1.051 90 H CA 0.582 56.642 56.048 0.020 0.000 1.280 90 H CB -0.045 29.733 29.762 0.026 0.000 1.380 90 H HN 0.220 nan 8.280 nan 0.000 0.566 91 L N 0.169 121.465 121.223 0.122 0.000 2.700 91 L HA 0.090 4.429 4.340 -0.000 0.000 0.234 91 L C 0.246 177.147 176.870 0.051 0.000 1.156 91 L CA -0.118 54.768 54.840 0.077 0.000 0.946 91 L CB 0.078 42.174 42.059 0.062 0.000 1.216 91 L HN 0.058 nan 8.230 nan 0.000 0.493 92 N N -0.385 118.345 118.700 0.049 0.000 2.714 92 N HA -0.144 4.596 4.740 -0.000 0.000 0.250 92 N C -0.278 175.243 175.510 0.017 0.000 1.117 92 N CA 0.495 53.563 53.050 0.031 0.000 0.719 92 N CB -1.584 36.921 38.487 0.030 0.000 1.081 92 N HN 0.082 nan 8.380 nan 0.000 0.557 93 V N 1.023 120.945 119.914 0.013 0.000 2.461 93 V HA 0.142 4.262 4.120 -0.000 0.000 0.275 93 V C 0.992 177.082 176.094 -0.006 0.000 1.047 93 V CA -0.806 61.497 62.300 0.005 0.000 0.955 93 V CB 1.465 33.291 31.823 0.006 0.000 0.988 93 V HN 0.212 nan 8.190 nan 0.000 0.471 94 N N 3.516 122.211 118.700 -0.009 0.000 2.438 94 N HA 0.115 4.854 4.740 -0.000 0.000 0.267 94 N C -0.338 175.155 175.510 -0.029 0.000 1.222 94 N CA 0.562 53.602 53.050 -0.018 0.000 0.930 94 N CB 0.763 39.240 38.487 -0.017 0.000 1.083 94 N HN 0.876 nan 8.380 nan 0.000 0.476 95 T N 3.425 117.956 114.554 -0.037 0.000 2.916 95 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 95 T C -1.191 173.475 174.700 -0.058 0.000 1.119 95 T CA -0.735 61.334 62.100 -0.051 0.000 1.008 95 T CB 0.596 69.437 68.868 -0.045 0.000 1.129 95 T HN 0.406 nan 8.240 nan 0.000 0.480 96 I N 3.567 124.085 120.570 -0.085 0.000 2.619 96 I HA 0.650 4.819 4.170 -0.000 0.000 0.292 96 I C -1.229 174.833 176.117 -0.092 0.000 1.100 96 I CA -0.968 60.286 61.300 -0.077 0.000 1.043 96 I CB 2.058 39.979 38.000 -0.132 0.000 1.239 96 I HN 0.448 nan 8.210 nan 0.000 0.420 97 V N 7.882 127.790 119.914 -0.010 0.000 2.385 97 V HA 0.353 4.473 4.120 -0.000 0.000 0.269 97 V C -0.101 176.003 176.094 0.016 0.000 1.043 97 V CA -0.321 61.966 62.300 -0.023 0.000 0.906 97 V CB 1.072 32.900 31.823 0.009 0.000 0.995 97 V HN 0.444 nan 8.190 nan 0.000 0.467 98 L N 4.609 125.804 121.223 -0.046 0.000 2.298 98 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 98 L C 0.181 177.148 176.870 0.161 0.000 1.013 98 L CA -0.001 54.878 54.840 0.064 0.000 0.824 98 L CB 1.802 43.888 42.059 0.044 0.000 1.221 98 L HN 0.637 nan 8.230 nan 0.000 0.418 99 S N 1.557 117.336 115.700 0.132 0.000 2.509 99 S HA 0.580 5.050 4.470 -0.000 0.000 0.297 99 S C 0.901 175.560 174.600 0.099 0.000 1.118 99 S CA -0.076 58.188 58.200 0.106 0.000 1.074 99 S CB 1.880 65.114 63.200 0.058 0.000 1.038 99 S HN 0.689 nan 8.310 nan 0.000 0.498 100 A N 4.150 127.017 122.820 0.079 0.000 2.066 100 A HA 0.222 4.542 4.320 -0.000 0.000 0.218 100 A C 0.914 178.523 177.584 0.042 0.000 1.157 100 A CA 0.686 52.753 52.037 0.050 0.000 0.670 100 A CB -0.713 18.301 19.000 0.023 0.000 0.804 100 A HN 0.949 nan 8.150 nan 0.000 0.453 101 I N -3.249 117.340 120.570 0.030 0.000 2.404 101 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 101 I C -0.184 175.939 176.117 0.010 0.000 0.992 101 I CA -0.904 60.403 61.300 0.012 0.000 1.149 101 I CB 1.421 39.415 38.000 -0.010 0.000 1.315 101 I HN -0.120 nan 8.210 nan 0.000 0.446 102 K N 5.481 125.885 120.400 0.007 0.000 2.416 102 K HA 0.217 4.537 4.320 -0.000 0.000 0.283 102 K C -1.063 175.529 176.600 -0.012 0.000 1.037 102 K CA -0.038 56.250 56.287 0.003 0.000 0.995 102 K CB 0.673 33.175 32.500 0.003 0.000 0.938 102 K HN 0.889 nan 8.250 nan 0.000 0.475 103 C N 5.995 125.283 119.300 -0.020 0.000 3.166 103 C HA 0.138 4.598 4.460 -0.000 0.000 0.277 103 C C 0.497 175.457 174.990 -0.051 0.000 0.984 103 C CA -0.818 58.180 59.018 -0.032 0.000 1.142 103 C CB -0.707 27.014 27.740 -0.031 0.000 1.721 103 C HN 0.947 nan 8.230 nan 0.000 0.628 104 D N 1.033 121.401 120.400 -0.052 0.000 2.182 104 D HA -0.132 4.507 4.640 -0.000 0.000 0.201 104 D C 1.840 178.081 176.300 -0.099 0.000 0.986 104 D CA 1.349 55.302 54.000 -0.078 0.000 0.847 104 D CB 0.254 41.023 40.800 -0.052 0.000 0.942 104 D HN 0.680 nan 8.370 nan 0.000 0.467 105 K N -0.526 119.832 120.400 -0.070 0.000 2.439 105 K HA -0.006 4.314 4.320 -0.000 0.000 0.197 105 K C 1.444 178.000 176.600 -0.074 0.000 1.041 105 K CA 0.425 56.673 56.287 -0.065 0.000 0.970 105 K CB 0.336 32.810 32.500 -0.044 0.000 0.773 105 K HN 0.133 nan 8.250 nan 0.000 0.479 106 L N -1.161 120.013 121.223 -0.081 0.000 2.694 106 L HA 0.085 4.425 4.340 -0.000 0.000 0.228 106 L C 0.096 176.908 176.870 -0.096 0.000 1.048 106 L CA -0.096 54.700 54.840 -0.074 0.000 0.887 106 L CB 1.116 43.146 42.059 -0.048 0.000 1.265 106 L HN -0.151 nan 8.230 nan 0.000 0.492 107 V N -4.345 115.498 119.914 -0.118 0.000 3.159 107 V HA 0.524 4.644 4.120 -0.000 0.000 0.308 107 V C -0.925 175.061 176.094 -0.180 0.000 1.190 107 V CA -1.029 61.205 62.300 -0.111 0.000 1.037 107 V CB 1.530 33.338 31.823 -0.025 0.000 1.060 107 V HN 0.060 nan 8.190 nan 0.000 0.437 108 H N 0.240 119.306 119.070 -0.006 0.000 2.551 108 H HA 0.545 5.101 4.556 -0.000 0.000 0.358 108 H C -0.122 175.215 175.328 0.015 0.000 1.151 108 H CA 0.078 56.127 56.048 0.001 0.000 1.374 108 H CB 1.077 30.836 29.762 -0.006 0.000 1.473 108 H HN 0.856 nan 8.280 nan 0.000 0.574 109 E N 0.970 121.261 120.200 0.152 0.000 2.283 109 E HA 0.156 4.506 4.350 -0.000 0.000 0.278 109 E C -0.439 176.233 176.600 0.120 0.000 1.027 109 E CA -0.745 55.718 56.400 0.105 0.000 0.843 109 E CB 0.702 30.445 29.700 0.073 0.000 1.062 109 E HN 0.685 nan 8.360 nan 0.000 0.401 110 S N 2.640 118.417 115.700 0.129 0.000 2.564 110 S HA 0.401 4.871 4.470 -0.000 0.000 0.278 110 S C -0.237 174.419 174.600 0.094 0.000 1.333 110 S CA -0.351 57.942 58.200 0.156 0.000 1.048 110 S CB 1.015 64.344 63.200 0.214 0.000 0.900 110 S HN 0.490 nan 8.310 nan 0.000 0.505 111 S N 1.319 117.071 115.700 0.086 0.000 2.611 111 S HA 0.710 5.180 4.470 -0.000 0.000 0.268 111 S C 0.722 175.350 174.600 0.046 0.000 1.156 111 S CA -0.533 57.697 58.200 0.050 0.000 0.817 111 S CB 0.657 63.883 63.200 0.043 0.000 1.122 111 S HN 1.402 nan 8.310 nan 0.000 0.466 112 A N 1.779 124.614 122.820 0.025 0.000 1.892 112 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 112 A C 1.986 179.586 177.584 0.027 0.000 1.188 112 A CA 2.059 54.108 52.037 0.021 0.000 0.631 112 A CB -1.350 17.655 19.000 0.009 0.000 0.822 112 A HN 0.803 nan 8.150 nan 0.000 0.447 113 N N 0.219 118.933 118.700 0.024 0.000 2.084 113 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 113 N C 1.438 176.960 175.510 0.020 0.000 1.030 113 N CA 1.488 54.550 53.050 0.019 0.000 0.849 113 N CB -0.477 38.019 38.487 0.016 0.000 1.012 113 N HN 0.468 nan 8.380 nan 0.000 0.423 114 N N 1.029 119.746 118.700 0.028 0.000 2.188 114 N HA -0.003 4.737 4.740 -0.000 0.000 0.184 114 N C 1.937 177.465 175.510 0.030 0.000 1.018 114 N CA 0.406 53.468 53.050 0.019 0.000 0.858 114 N CB -0.224 38.282 38.487 0.032 0.000 0.989 114 N HN 0.314 nan 8.380 nan 0.000 0.426 115 I N 1.178 121.793 120.570 0.074 0.000 2.163 115 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 115 I C 2.434 178.589 176.117 0.062 0.000 1.081 115 I CA 1.066 62.432 61.300 0.110 0.000 1.353 115 I CB -0.182 37.914 38.000 0.161 0.000 1.054 115 I HN 0.111 nan 8.210 nan 0.000 0.407 116 K N 1.364 121.790 120.400 0.043 0.000 2.044 116 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 116 K C 2.278 178.886 176.600 0.013 0.000 1.049 116 K CA 1.704 58.007 56.287 0.027 0.000 0.927 116 K CB -0.097 32.415 32.500 0.019 0.000 0.713 116 K HN 0.110 nan 8.250 nan 0.000 0.443 117 K N -0.113 120.289 120.400 0.003 0.000 2.097 117 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 117 K C 1.960 178.546 176.600 -0.023 0.000 1.049 117 K CA 1.255 57.534 56.287 -0.013 0.000 0.933 117 K CB -0.123 32.363 32.500 -0.025 0.000 0.717 117 K HN 0.276 nan 8.250 nan 0.000 0.442 118 A N 1.028 123.833 122.820 -0.025 0.000 1.968 118 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 118 A C 2.019 179.591 177.584 -0.019 0.000 1.169 118 A CA 0.957 52.970 52.037 -0.040 0.000 0.638 118 A CB -0.348 18.616 19.000 -0.060 0.000 0.812 118 A HN 0.267 nan 8.150 nan 0.000 0.446 119 I N -0.463 120.110 120.570 0.005 0.000 2.202 119 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 119 I C 2.473 178.594 176.117 0.006 0.000 1.091 119 I CA 1.506 62.816 61.300 0.016 0.000 1.368 119 I CB -0.392 37.627 38.000 0.033 0.000 1.058 119 I HN 0.406 nan 8.210 nan 0.000 0.410 120 E N 0.923 121.124 120.200 0.002 0.000 2.085 120 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 120 E C 1.975 178.571 176.600 -0.007 0.000 0.994 120 E CA 1.262 57.661 56.400 -0.002 0.000 0.801 120 E CB -0.042 29.656 29.700 -0.003 0.000 0.743 120 E HN 0.397 nan 8.360 nan 0.000 0.453 121 K N 0.466 120.857 120.400 -0.014 0.000 2.504 121 K HA -0.052 4.268 4.320 -0.000 0.000 0.195 121 K C -0.180 176.411 176.600 -0.015 0.000 1.036 121 K CA 0.345 56.621 56.287 -0.018 0.000 0.984 121 K CB 0.143 32.625 32.500 -0.030 0.000 0.788 121 K HN 0.094 nan 8.250 nan 0.000 0.488 122 E N 1.068 121.262 120.200 -0.010 0.000 2.360 122 E HA -0.244 4.106 4.350 -0.000 0.000 0.238 122 E C -0.886 175.707 176.600 -0.011 0.000 1.186 122 E CA 0.310 56.707 56.400 -0.005 0.000 0.719 122 E CB -1.311 28.388 29.700 -0.001 0.000 1.236 122 E HN 0.449 nan 8.360 nan 0.000 0.386 123 Q N -0.155 119.630 119.800 -0.025 0.000 2.306 123 Q HA 0.375 4.715 4.340 -0.000 0.000 0.241 123 Q C 0.164 176.138 176.000 -0.044 0.000 0.948 123 Q CA -0.464 55.315 55.803 -0.040 0.000 0.886 123 Q CB 1.477 30.177 28.738 -0.063 0.000 1.227 123 Q HN 0.014 nan 8.270 nan 0.000 0.457 124 V N 3.126 123.013 119.914 -0.046 0.000 2.470 124 V HA 0.051 4.171 4.120 -0.000 0.000 0.276 124 V C 0.068 176.089 176.094 -0.122 0.000 1.040 124 V CA 0.387 62.653 62.300 -0.057 0.000 1.008 124 V CB 0.275 32.077 31.823 -0.035 0.000 0.990 124 V HN 0.703 nan 8.190 nan 0.000 0.477 125 M N 6.639 126.129 119.600 -0.184 0.000 2.080 125 M HA 0.473 4.953 4.480 -0.000 0.000 0.350 125 M C -0.588 175.433 176.300 -0.465 0.000 1.173 125 M CA 0.003 55.057 55.300 -0.410 0.000 1.052 125 M CB 0.930 33.175 32.600 -0.591 0.000 1.577 125 M HN 0.444 nan 8.290 nan 0.000 0.455 126 I N 4.212 124.550 120.570 -0.388 0.000 2.306 126 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 126 I C -0.794 175.160 176.117 -0.271 0.000 1.036 126 I CA -0.237 60.919 61.300 -0.239 0.000 1.221 126 I CB 0.190 38.129 38.000 -0.103 0.000 1.385 126 I HN 0.513 nan 8.210 nan 0.000 0.472 127 F N 5.646 125.608 119.950 0.020 0.000 2.410 127 F HA 0.516 5.042 4.527 -0.000 0.000 0.348 127 F C 0.330 176.140 175.800 0.017 0.000 1.106 127 F CA -0.456 57.554 58.000 0.017 0.000 1.163 127 F CB 1.287 40.294 39.000 0.012 0.000 1.129 127 F HN 0.110 nan 8.300 nan 0.000 0.516 128 V N 2.213 122.259 119.914 0.220 0.000 3.049 128 V HA 0.659 4.779 4.120 -0.000 0.000 0.309 128 V C -0.067 176.083 176.094 0.093 0.000 1.148 128 V CA -0.615 61.755 62.300 0.117 0.000 0.990 128 V CB 1.898 33.765 31.823 0.072 0.000 1.039 128 V HN 0.914 nan 8.190 nan 0.000 0.430 129 A N 3.041 125.898 122.820 0.060 0.000 2.860 129 A HA 0.014 4.333 4.320 -0.000 0.000 0.267 129 A C 1.781 179.384 177.584 0.031 0.000 1.421 129 A CA 1.749 53.808 52.037 0.037 0.000 0.831 129 A CB -1.765 17.249 19.000 0.023 0.000 1.041 129 A HN 2.937 nan 8.150 nan 0.000 0.623 130 G N -1.377 107.445 108.800 0.036 0.000 2.629 130 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.313 130 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.313 130 G C 1.447 176.300 174.900 -0.078 0.000 1.217 130 G CA 2.291 47.390 45.100 -0.002 0.000 0.994 130 G HN 2.300 nan 8.290 nan 0.000 0.549 131 T N -1.843 112.616 114.554 -0.159 0.000 3.054 131 T HA 0.487 4.837 4.350 -0.000 0.000 0.255 131 T C 2.328 177.038 174.700 0.016 0.000 1.035 131 T CA 1.461 63.417 62.100 -0.239 0.000 0.941 131 T CB 0.584 69.009 68.868 -0.738 0.000 1.026 131 T HN 2.739 nan 8.240 nan 0.000 0.533 132 G N 0.856 109.691 108.800 0.058 0.000 2.159 132 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.256 132 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.256 132 G C -0.210 174.738 174.900 0.081 0.000 0.977 132 G CA -0.078 45.073 45.100 0.084 0.000 0.652 132 G HN 0.532 nan 8.290 nan 0.000 0.531 133 F N 1.715 121.643 119.950 -0.036 0.000 2.532 133 F HA 0.625 5.152 4.527 -0.000 0.000 0.321 133 F C -1.664 174.257 175.800 0.202 0.000 1.089 133 F CA -2.267 55.785 58.000 0.087 0.000 0.926 133 F CB 2.306 41.379 39.000 0.122 0.000 1.168 133 F HN -0.130 nan 8.300 nan 0.000 0.459 134 P HA 0.123 nan 4.420 nan 0.000 0.274 134 P C -0.932 176.654 177.300 0.477 0.000 1.256 134 P CA 0.076 63.330 63.100 0.256 0.000 0.795 134 P CB 0.645 32.418 31.700 0.122 0.000 1.038 135 Y N -4.274 116.142 120.300 0.193 0.000 4.569 135 Y HA -0.205 4.345 4.550 -0.000 0.000 0.237 135 Y C -0.081 175.779 175.900 -0.066 0.000 1.090 135 Y CA 0.386 58.522 58.100 0.061 0.000 2.052 135 Y CB -2.758 35.705 38.460 0.005 0.000 1.621 135 Y HN 0.148 nan 8.280 nan 0.000 0.682 136 F N 0.044 120.083 119.950 0.149 0.000 2.508 136 F HA 0.595 5.122 4.527 -0.000 0.000 0.325 136 F C 0.734 176.576 175.800 0.070 0.000 1.090 136 F CA -0.488 57.574 58.000 0.103 0.000 0.945 136 F CB 1.617 40.675 39.000 0.097 0.000 1.156 136 F HN -0.056 nan 8.300 nan 0.000 0.463 137 T N -2.274 112.414 114.554 0.224 0.000 2.912 137 T HA 0.246 4.595 4.350 -0.000 0.000 0.280 137 T C 0.985 175.781 174.700 0.161 0.000 0.989 137 T CA -0.510 61.680 62.100 0.151 0.000 0.995 137 T CB 1.350 70.273 68.868 0.091 0.000 1.077 137 T HN 0.573 nan 8.240 nan 0.000 0.531 138 T N 0.988 115.612 114.554 0.116 0.000 2.737 138 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 138 T C 1.370 176.126 174.700 0.093 0.000 1.040 138 T CA 1.666 63.825 62.100 0.099 0.000 1.142 138 T CB -0.542 68.373 68.868 0.079 0.000 0.861 138 T HN 0.658 nan 8.240 nan 0.000 0.456 139 D N 0.959 121.412 120.400 0.088 0.000 2.097 139 D HA -0.040 4.600 4.640 -0.000 0.000 0.195 139 D C 2.498 178.854 176.300 0.093 0.000 0.989 139 D CA 1.001 55.049 54.000 0.080 0.000 0.827 139 D CB -0.519 40.321 40.800 0.068 0.000 0.966 139 D HN 0.239 nan 8.370 nan 0.000 0.456 140 S N -0.200 115.577 115.700 0.128 0.000 2.370 140 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 140 S C 2.289 176.995 174.600 0.176 0.000 1.033 140 S CA 0.970 59.282 58.200 0.186 0.000 1.011 140 S CB -0.334 63.057 63.200 0.318 0.000 0.852 140 S HN 0.382 nan 8.310 nan 0.000 0.457 141 C N 1.504 120.889 119.300 0.141 0.000 2.440 141 C HA 0.070 4.530 4.460 -0.000 0.000 0.278 141 C C 3.003 177.990 174.990 -0.006 0.000 1.295 141 C CA 0.247 59.280 59.018 0.024 0.000 1.738 141 C CB -1.605 26.144 27.740 0.016 0.000 1.987 141 C HN 0.670 nan 8.230 nan 0.000 0.492 142 A N 0.828 123.670 122.820 0.036 0.000 1.933 142 A HA 0.062 4.382 4.320 -0.000 0.000 0.218 142 A C 2.374 179.968 177.584 0.017 0.000 1.175 142 A CA 2.075 54.133 52.037 0.034 0.000 0.628 142 A CB -0.852 18.184 19.000 0.061 0.000 0.814 142 A HN 0.568 nan 8.150 nan 0.000 0.444 143 A N 0.028 122.866 122.820 0.030 0.000 1.877 143 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 143 A C 2.012 179.588 177.584 -0.014 0.000 1.186 143 A CA 1.634 53.683 52.037 0.020 0.000 0.620 143 A CB -0.489 18.531 19.000 0.033 0.000 0.822 143 A HN 0.392 nan 8.150 nan 0.000 0.443 144 I N -0.330 120.223 120.570 -0.029 0.000 2.226 144 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 144 I C 2.486 178.514 176.117 -0.148 0.000 1.100 144 I CA 1.292 62.543 61.300 -0.081 0.000 1.374 144 I CB -1.168 36.766 38.000 -0.109 0.000 1.057 144 I HN 0.265 nan 8.210 nan 0.000 0.413 145 R N 0.827 121.208 120.500 -0.199 0.000 2.115 145 R HA 0.001 4.340 4.340 -0.000 0.000 0.230 145 R C 2.246 178.452 176.300 -0.157 0.000 1.111 145 R CA 1.285 57.187 56.100 -0.330 0.000 0.976 145 R CB -0.936 29.085 30.300 -0.465 0.000 0.870 145 R HN 0.370 nan 8.270 nan 0.000 0.445 146 A N 1.221 124.004 122.820 -0.063 0.000 1.877 146 A HA -0.066 4.253 4.320 -0.000 0.000 0.216 146 A C 2.390 179.966 177.584 -0.013 0.000 1.186 146 A CA 1.884 53.917 52.037 -0.007 0.000 0.620 146 A CB -0.646 18.365 19.000 0.018 0.000 0.822 146 A HN 0.320 nan 8.150 nan 0.000 0.443 147 A N -0.605 122.196 122.820 -0.030 0.000 1.902 147 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 147 A C 2.031 179.594 177.584 -0.036 0.000 1.181 147 A CA 1.809 53.829 52.037 -0.028 0.000 0.623 147 A CB -0.549 18.430 19.000 -0.034 0.000 0.818 147 A HN 0.654 nan 8.150 nan 0.000 0.443 148 E N -0.515 119.644 120.200 -0.069 0.000 2.110 148 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 148 E C 1.837 178.419 176.600 -0.031 0.000 0.988 148 E CA 1.659 58.015 56.400 -0.073 0.000 0.804 148 E CB -0.069 29.543 29.700 -0.147 0.000 0.745 148 E HN 0.746 nan 8.360 nan 0.000 0.458 149 T N -2.358 112.187 114.554 -0.014 0.000 3.129 149 T HA 0.097 4.446 4.350 -0.000 0.000 0.251 149 T C 0.157 174.882 174.700 0.042 0.000 1.117 149 T CA 0.405 62.534 62.100 0.047 0.000 1.034 149 T CB -0.085 68.850 68.868 0.113 0.000 0.968 149 T HN 0.235 nan 8.240 nan 0.000 0.526 150 E N 0.673 120.886 120.200 0.023 0.000 2.476 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.251 150 E C -0.774 175.850 176.600 0.039 0.000 1.130 150 E CA 0.177 56.592 56.400 0.026 0.000 0.736 150 E CB -1.974 27.741 29.700 0.024 0.000 1.298 150 E HN 0.520 nan 8.360 nan 0.000 0.400 151 S N 0.203 115.928 115.700 0.043 0.000 2.513 151 S HA 0.210 4.680 4.470 -0.000 0.000 0.276 151 S C 1.239 175.868 174.600 0.048 0.000 1.254 151 S CA 0.022 58.254 58.200 0.053 0.000 1.053 151 S CB 1.437 64.673 63.200 0.060 0.000 0.958 151 S HN 0.408 nan 8.310 nan 0.000 0.491 152 S N 2.511 118.243 115.700 0.053 0.000 2.528 152 S HA 0.271 4.741 4.470 -0.000 0.000 0.219 152 S C 0.330 174.967 174.600 0.061 0.000 0.985 152 S CA -0.119 58.113 58.200 0.054 0.000 0.914 152 S CB -0.186 63.047 63.200 0.055 0.000 0.776 152 S HN 0.686 nan 8.310 nan 0.000 0.526 153 I N 0.500 121.102 120.570 0.053 0.000 2.722 153 I HA 0.529 4.699 4.170 -0.000 0.000 0.295 153 I C -1.884 174.260 176.117 0.045 0.000 1.161 153 I CA -1.437 59.893 61.300 0.049 0.000 1.032 153 I CB 2.205 40.221 38.000 0.026 0.000 1.244 153 I HN 0.075 nan 8.210 nan 0.000 0.421 154 I N 7.494 128.101 120.570 0.063 0.000 2.362 154 I HA 0.316 4.485 4.170 -0.000 0.000 0.289 154 I C -0.556 175.615 176.117 0.090 0.000 0.994 154 I CA -0.675 60.668 61.300 0.072 0.000 1.158 154 I CB 1.474 39.524 38.000 0.083 0.000 1.315 154 I HN 0.304 nan 8.210 nan 0.000 0.451 155 L N 6.927 128.212 121.223 0.103 0.000 2.385 155 L HA 0.308 4.648 4.340 -0.000 0.000 0.281 155 L C 0.105 177.141 176.870 0.276 0.000 1.106 155 L CA 0.260 55.236 54.840 0.227 0.000 0.856 155 L CB 0.434 42.616 42.059 0.205 0.000 1.186 155 L HN 0.617 nan 8.230 nan 0.000 0.453 156 M N 3.564 123.314 119.600 0.250 0.000 2.495 156 M HA 0.231 4.711 4.480 -0.000 0.000 0.346 156 M C 0.465 176.648 176.300 -0.195 0.000 1.251 156 M CA -0.340 54.997 55.300 0.061 0.000 1.249 156 M CB 0.945 33.577 32.600 0.054 0.000 1.229 156 M HN 0.633 nan 8.290 nan 0.000 0.450 157 G N 4.055 112.622 108.800 -0.389 0.000 2.334 157 G HA2 0.158 4.118 3.960 -0.000 0.000 0.261 157 G HA3 0.158 4.118 3.960 -0.000 0.000 0.261 157 G C -0.347 174.309 174.900 -0.405 0.000 1.257 157 G CA -0.236 44.369 45.100 -0.825 0.000 0.935 157 G HN 0.587 nan 8.290 nan 0.000 0.480 158 K N 2.183 122.354 120.400 -0.382 0.000 2.156 158 K HA 0.202 4.522 4.320 -0.000 0.000 0.254 158 K C -0.260 176.268 176.600 -0.121 0.000 0.950 158 K CA -0.815 55.375 56.287 -0.162 0.000 0.849 158 K CB 1.529 33.988 32.500 -0.068 0.000 1.100 158 K HN 0.433 nan 8.250 nan 0.000 0.434 159 N N 1.849 120.511 118.700 -0.063 0.000 2.602 159 N HA 0.091 4.831 4.740 -0.000 0.000 0.238 159 N C 0.535 176.037 175.510 -0.013 0.000 1.084 159 N CA 0.305 53.332 53.050 -0.038 0.000 0.952 159 N CB 1.171 39.641 38.487 -0.028 0.000 1.244 159 N HN 1.001 nan 8.380 nan 0.000 0.512 160 G N 0.497 109.297 108.800 -0.001 0.000 2.397 160 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.211 160 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.211 160 G C 0.102 175.030 174.900 0.047 0.000 1.077 160 G CA 0.020 45.129 45.100 0.015 0.000 0.649 160 G HN 0.428 nan 8.290 nan 0.000 0.511 161 V N 0.419 120.374 119.914 0.069 0.000 2.530 161 V HA 0.599 4.719 4.120 -0.000 0.000 0.282 161 V C 0.980 177.208 176.094 0.223 0.000 1.048 161 V CA 0.368 62.770 62.300 0.169 0.000 0.997 161 V CB 1.432 33.367 31.823 0.188 0.000 0.987 161 V HN 0.125 nan 8.190 nan 0.000 0.477 162 D N 2.880 123.486 120.400 0.344 0.000 2.348 162 D HA 0.340 4.980 4.640 -0.000 0.000 0.216 162 D C 1.050 177.632 176.300 0.470 0.000 0.970 162 D CA 1.789 55.984 54.000 0.326 0.000 0.889 162 D CB 0.437 41.331 40.800 0.157 0.000 0.912 162 D HN 1.028 nan 8.370 nan 0.000 0.524 163 G N -1.552 107.515 108.800 0.444 0.000 2.512 163 G HA2 0.154 4.114 3.960 -0.000 0.000 0.181 163 G HA3 0.154 4.114 3.960 -0.000 0.000 0.181 163 G C -1.513 173.422 174.900 0.058 0.000 1.173 163 G CA -0.506 44.715 45.100 0.202 0.000 0.988 163 G HN -0.065 nan 8.290 nan 0.000 0.485 164 V N 1.259 121.046 119.914 -0.212 0.000 2.432 164 V HA 0.637 4.756 4.120 -0.000 0.000 0.275 164 V C -0.645 175.323 176.094 -0.210 0.000 1.043 164 V CA -0.213 62.003 62.300 -0.141 0.000 0.925 164 V CB 0.480 32.180 31.823 -0.205 0.000 0.985 164 V HN 0.537 nan 8.190 nan 0.000 0.466 165 Y N 1.954 122.303 120.300 0.081 0.000 2.621 165 Y HA 0.339 4.889 4.550 -0.000 0.000 0.334 165 Y C 1.336 177.354 175.900 0.196 0.000 1.074 165 Y CA -0.890 57.317 58.100 0.177 0.000 1.149 165 Y CB 1.252 39.798 38.460 0.144 0.000 1.302 165 Y HN 0.705 nan 8.280 nan 0.000 0.501 166 D N -0.878 119.788 120.400 0.444 0.000 2.317 166 D HA -0.007 4.633 4.640 -0.000 0.000 0.211 166 D C -0.018 176.389 176.300 0.179 0.000 0.966 166 D CA 0.883 55.064 54.000 0.302 0.000 0.876 166 D CB 0.186 41.172 40.800 0.310 0.000 0.927 166 D HN 0.372 nan 8.370 nan 0.000 0.519 167 S N -1.242 114.571 115.700 0.189 0.000 2.636 167 S HA 0.253 4.723 4.470 -0.000 0.000 0.268 167 S C -1.273 173.356 174.600 0.049 0.000 1.159 167 S CA -1.054 57.204 58.200 0.097 0.000 0.815 167 S CB 1.453 64.692 63.200 0.064 0.000 1.130 167 S HN -0.106 nan 8.310 nan 0.000 0.471 168 D N 1.666 122.061 120.400 -0.009 0.000 2.434 168 D HA 0.349 4.989 4.640 -0.000 0.000 0.252 168 D C -1.454 174.753 176.300 -0.154 0.000 1.185 168 D CA -1.572 52.380 54.000 -0.079 0.000 0.886 168 D CB 1.161 41.932 40.800 -0.049 0.000 1.148 168 D HN 0.216 nan 8.370 nan 0.000 0.483 169 P HA -0.079 nan 4.420 nan 0.000 0.220 169 P C 1.215 178.405 177.300 -0.183 0.000 1.152 169 P CA 0.625 63.517 63.100 -0.346 0.000 0.812 169 P CB 0.264 31.556 31.700 -0.681 0.000 0.792 170 K N -0.650 119.659 120.400 -0.151 0.000 2.160 170 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 170 K C 1.678 178.239 176.600 -0.065 0.000 1.047 170 K CA 1.165 57.398 56.287 -0.090 0.000 0.930 170 K CB -0.426 32.031 32.500 -0.071 0.000 0.720 170 K HN 0.180 nan 8.250 nan 0.000 0.450 171 I N 0.594 121.127 120.570 -0.063 0.000 2.956 171 I HA -0.103 4.067 4.170 -0.000 0.000 0.233 171 I C 0.084 176.179 176.117 -0.036 0.000 1.054 171 I CA 0.389 61.664 61.300 -0.041 0.000 1.456 171 I CB -1.317 36.665 38.000 -0.031 0.000 1.297 171 I HN -0.015 nan 8.210 nan 0.000 0.448 172 N N 3.549 122.228 118.700 -0.035 0.000 2.431 172 N HA 0.128 4.868 4.740 -0.000 0.000 0.265 172 N C -2.253 173.242 175.510 -0.026 0.000 1.184 172 N CA -0.838 52.199 53.050 -0.021 0.000 0.943 172 N CB 0.109 38.593 38.487 -0.005 0.000 1.080 172 N HN 0.142 nan 8.380 nan 0.000 0.477 173 P HA 0.096 nan 4.420 nan 0.000 0.259 173 P C -0.269 177.033 177.300 0.004 0.000 1.480 173 P CA 0.480 63.572 63.100 -0.012 0.000 0.842 173 P CB 0.199 31.892 31.700 -0.011 0.000 1.513 174 N N -0.806 117.902 118.700 0.013 0.000 2.081 174 N HA 0.155 4.894 4.740 -0.000 0.000 0.230 174 N C -0.272 175.268 175.510 0.051 0.000 1.351 174 N CA -0.191 52.875 53.050 0.026 0.000 0.840 174 N CB 0.413 38.911 38.487 0.017 0.000 1.189 174 N HN -0.110 nan 8.380 nan 0.000 0.503 175 A N 1.014 123.877 122.820 0.071 0.000 2.492 175 A HA 0.232 4.552 4.320 -0.000 0.000 0.254 175 A C 0.267 177.991 177.584 0.234 0.000 1.091 175 A CA 0.052 52.178 52.037 0.148 0.000 0.768 175 A CB 0.077 19.146 19.000 0.115 0.000 1.028 175 A HN 0.326 nan 8.150 nan 0.000 0.498 176 Q N 0.701 120.590 119.800 0.149 0.000 2.332 176 Q HA 0.294 4.634 4.340 -0.000 0.000 0.263 176 Q C -0.900 175.086 176.000 -0.024 0.000 0.979 176 Q CA 0.377 56.165 55.803 -0.025 0.000 0.885 176 Q CB 0.904 29.476 28.738 -0.277 0.000 1.218 176 Q HN 0.657 nan 8.270 nan 0.000 0.405 177 F N 3.110 122.886 119.950 -0.291 0.000 2.385 177 F HA 0.303 4.830 4.527 -0.000 0.000 0.360 177 F C -1.250 174.279 175.800 -0.452 0.000 1.122 177 F CA -0.838 56.854 58.000 -0.513 0.000 1.090 177 F CB 0.531 39.264 39.000 -0.444 0.000 1.150 177 F HN 0.411 nan 8.300 nan 0.000 0.472 178 Y N 5.714 125.471 120.300 -0.906 0.000 2.365 178 Y HA 0.163 4.713 4.550 -0.000 0.000 0.340 178 Y C 1.510 176.932 175.900 -0.797 0.000 1.016 178 Y CA -0.332 57.393 58.100 -0.624 0.000 1.196 178 Y CB 0.823 39.013 38.460 -0.450 0.000 1.167 178 Y HN 0.654 nan 8.280 nan 0.000 0.509 179 E N 2.567 122.621 120.200 -0.244 0.000 2.299 179 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 179 E C -0.547 176.026 176.600 -0.045 0.000 0.998 179 E CA 1.007 57.314 56.400 -0.155 0.000 0.851 179 E CB 0.046 29.703 29.700 -0.071 0.000 0.795 179 E HN 0.800 nan 8.360 nan 0.000 0.492 180 H N -1.128 117.890 119.070 -0.087 0.000 3.029 180 H HA 0.624 5.180 4.556 -0.000 0.000 0.358 180 H C -1.796 173.497 175.328 -0.058 0.000 1.129 180 H CA -0.662 55.349 56.048 -0.061 0.000 1.230 180 H CB 1.373 31.117 29.762 -0.029 0.000 1.827 180 H HN 0.094 nan 8.280 nan 0.000 0.530 181 I N 3.964 124.074 120.570 -0.767 0.000 2.802 181 I HA 0.386 4.556 4.170 -0.000 0.000 0.298 181 I C -0.515 175.143 176.117 -0.765 0.000 1.176 181 I CA -0.594 60.326 61.300 -0.633 0.000 1.025 181 I CB 2.171 39.793 38.000 -0.631 0.000 1.243 181 I HN 0.864 nan 8.210 nan 0.000 0.424 182 T N 1.981 116.270 114.554 -0.441 0.000 2.882 182 T HA 0.308 4.658 4.350 -0.000 0.000 0.287 182 T C 0.977 175.499 174.700 -0.297 0.000 1.014 182 T CA -0.137 61.785 62.100 -0.297 0.000 1.049 182 T CB 0.722 69.557 68.868 -0.055 0.000 1.001 182 T HN 0.434 nan 8.240 nan 0.000 0.525 183 F N 1.023 120.906 119.950 -0.112 0.000 2.126 183 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 183 F C 2.647 178.397 175.800 -0.084 0.000 1.096 183 F CA 1.346 59.291 58.000 -0.092 0.000 1.255 183 F CB -0.578 38.388 39.000 -0.057 0.000 0.997 183 F HN 0.528 nan 8.300 nan 0.000 0.479 184 N N 0.310 119.082 118.700 0.119 0.000 2.043 184 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 184 N C 1.963 177.467 175.510 -0.009 0.000 1.037 184 N CA 1.642 54.721 53.050 0.049 0.000 0.851 184 N CB -0.687 37.827 38.487 0.044 0.000 1.027 184 N HN 0.314 nan 8.380 nan 0.000 0.422 185 M N 0.687 120.255 119.600 -0.054 0.000 2.149 185 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 185 M C 1.823 178.041 176.300 -0.137 0.000 1.064 185 M CA 1.562 56.804 55.300 -0.096 0.000 1.102 185 M CB 0.003 32.521 32.600 -0.136 0.000 1.369 185 M HN 0.156 nan 8.290 nan 0.000 0.408 186 A N 0.348 123.069 122.820 -0.164 0.000 2.015 186 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 186 A C 1.978 179.518 177.584 -0.074 0.000 1.163 186 A CA 1.576 53.513 52.037 -0.167 0.000 0.646 186 A CB -0.852 18.038 19.000 -0.184 0.000 0.806 186 A HN 0.761 nan 8.150 nan 0.000 0.448 187 L N -1.902 119.304 121.223 -0.029 0.000 2.298 187 L HA 0.078 4.418 4.340 -0.000 0.000 0.209 187 L C 2.280 179.143 176.870 -0.012 0.000 1.084 187 L CA 1.763 56.599 54.840 -0.007 0.000 0.816 187 L CB -0.959 41.109 42.059 0.015 0.000 0.967 187 L HN 0.289 nan 8.230 nan 0.000 0.460 188 T N -2.939 111.606 114.554 -0.016 0.000 2.867 188 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 188 T C 1.824 176.517 174.700 -0.012 0.000 1.057 188 T CA 1.483 63.577 62.100 -0.011 0.000 1.136 188 T CB -0.558 68.306 68.868 -0.007 0.000 0.874 188 T HN 0.551 nan 8.240 nan 0.000 0.466 189 Q N 0.577 120.362 119.800 -0.025 0.000 2.435 189 Q HA 0.074 4.414 4.340 -0.000 0.000 0.207 189 Q C 0.377 176.370 176.000 -0.012 0.000 0.956 189 Q CA 0.069 55.861 55.803 -0.018 0.000 0.917 189 Q CB -0.161 28.553 28.738 -0.041 0.000 0.997 189 Q HN 0.549 nan 8.270 nan 0.000 0.497 190 N N 0.574 119.265 118.700 -0.015 0.000 2.725 190 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 190 N C -1.323 174.182 175.510 -0.009 0.000 1.031 190 N CA 0.431 53.475 53.050 -0.009 0.000 0.720 190 N CB -1.247 37.239 38.487 -0.002 0.000 0.930 190 N HN 0.203 nan 8.380 nan 0.000 0.543 191 L N -0.098 121.110 121.223 -0.025 0.000 2.395 191 L HA 0.255 4.595 4.340 -0.000 0.000 0.269 191 L C 1.099 177.960 176.870 -0.014 0.000 1.133 191 L CA -0.200 54.625 54.840 -0.025 0.000 0.812 191 L CB 0.837 42.856 42.059 -0.066 0.000 1.125 191 L HN 0.066 nan 8.230 nan 0.000 0.452 192 K N 1.780 122.179 120.400 -0.001 0.000 3.082 192 K HA 0.185 4.505 4.320 -0.000 0.000 0.203 192 K C 0.960 177.567 176.600 0.012 0.000 1.177 192 K CA -0.257 56.035 56.287 0.008 0.000 1.041 192 K CB 0.959 33.466 32.500 0.010 0.000 1.312 192 K HN 0.425 nan 8.250 nan 0.000 0.526 193 V N 0.567 120.483 119.914 0.003 0.000 2.277 193 V HA -0.295 3.825 4.120 -0.000 0.000 0.253 193 V C 1.198 177.308 176.094 0.027 0.000 1.067 193 V CA 1.720 64.022 62.300 0.003 0.000 1.047 193 V CB -0.510 31.298 31.823 -0.025 0.000 0.649 193 V HN 0.566 nan 8.190 nan 0.000 0.447 194 M N -0.784 118.843 119.600 0.045 0.000 2.719 194 M HA 0.372 4.852 4.480 -0.000 0.000 0.291 194 M C -0.882 175.440 176.300 0.037 0.000 1.264 194 M CA -0.833 54.496 55.300 0.048 0.000 0.811 194 M CB 1.956 34.598 32.600 0.069 0.000 1.756 194 M HN 0.278 nan 8.290 nan 0.000 0.464 195 D N 0.918 121.336 120.400 0.031 0.000 2.378 195 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 195 D C 0.728 177.033 176.300 0.009 0.000 1.180 195 D CA 0.016 54.026 54.000 0.017 0.000 0.895 195 D CB 0.985 41.792 40.800 0.013 0.000 1.192 195 D HN 0.699 nan 8.370 nan 0.000 0.438 196 A N 2.291 125.109 122.820 -0.004 0.000 1.948 196 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 196 A C 2.251 179.814 177.584 -0.034 0.000 1.177 196 A CA 2.208 54.235 52.037 -0.016 0.000 0.636 196 A CB -0.993 17.993 19.000 -0.022 0.000 0.815 196 A HN 0.737 nan 8.150 nan 0.000 0.449 197 T N 0.049 114.576 114.554 -0.044 0.000 2.708 197 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 197 T C 2.258 176.935 174.700 -0.038 0.000 1.037 197 T CA 1.621 63.683 62.100 -0.064 0.000 1.146 197 T CB -0.473 68.324 68.868 -0.117 0.000 0.865 197 T HN 0.626 nan 8.240 nan 0.000 0.435 198 A N 1.383 124.199 122.820 -0.007 0.000 1.902 198 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 198 A C 2.188 179.768 177.584 -0.007 0.000 1.181 198 A CA 1.188 53.236 52.037 0.018 0.000 0.623 198 A CB -0.823 18.206 19.000 0.048 0.000 0.818 198 A HN 0.324 nan 8.150 nan 0.000 0.443 199 L N -0.349 120.867 121.223 -0.011 0.000 2.012 199 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 199 L C 3.013 179.758 176.870 -0.208 0.000 1.073 199 L CA 2.055 56.857 54.840 -0.064 0.000 0.748 199 L CB -1.408 40.651 42.059 -0.001 0.000 0.891 199 L HN 0.428 nan 8.230 nan 0.000 0.431 200 A N -1.226 121.511 122.820 -0.138 0.000 1.877 200 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 200 A C 2.195 179.692 177.584 -0.144 0.000 1.186 200 A CA 1.444 53.393 52.037 -0.147 0.000 0.620 200 A CB -0.740 18.203 19.000 -0.096 0.000 0.822 200 A HN 0.315 nan 8.150 nan 0.000 0.443 201 L N -0.246 120.919 121.223 -0.097 0.000 2.042 201 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 201 L C 2.703 179.517 176.870 -0.094 0.000 1.076 201 L CA 1.526 56.325 54.840 -0.068 0.000 0.749 201 L CB -1.413 40.636 42.059 -0.017 0.000 0.893 201 L HN 0.544 nan 8.230 nan 0.000 0.432 202 C N -1.409 117.815 119.300 -0.128 0.000 2.446 202 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 202 C C 2.777 177.613 174.990 -0.257 0.000 1.275 202 C CA 0.387 59.322 59.018 -0.140 0.000 1.727 202 C CB -0.672 27.020 27.740 -0.079 0.000 2.010 202 C HN 0.555 nan 8.230 nan 0.000 0.486 203 Q N 0.470 119.999 119.800 -0.452 0.000 2.046 203 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 203 Q C 2.144 178.026 176.000 -0.197 0.000 0.975 203 Q CA 1.509 57.056 55.803 -0.427 0.000 0.836 203 Q CB -0.168 28.275 28.738 -0.492 0.000 0.896 203 Q HN 0.663 nan 8.270 nan 0.000 0.428 204 E N 0.261 120.369 120.200 -0.154 0.000 2.130 204 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 204 E C 0.630 177.192 176.600 -0.064 0.000 0.998 204 E CA 1.250 57.596 56.400 -0.092 0.000 0.806 204 E CB 0.031 29.686 29.700 -0.076 0.000 0.738 204 E HN 0.335 nan 8.360 nan 0.000 0.459 205 N N -0.199 118.463 118.700 -0.063 0.000 2.234 205 N HA 0.115 4.855 4.740 -0.000 0.000 0.227 205 N C -0.986 174.514 175.510 -0.016 0.000 1.151 205 N CA -0.100 52.929 53.050 -0.034 0.000 0.865 205 N CB 0.627 39.097 38.487 -0.028 0.000 1.066 205 N HN 0.047 nan 8.380 nan 0.000 0.515 206 N N 0.511 119.199 118.700 -0.020 0.000 2.725 206 N HA -0.175 4.565 4.740 -0.000 0.000 0.251 206 N C -1.342 174.199 175.510 0.052 0.000 1.031 206 N CA 0.397 53.459 53.050 0.020 0.000 0.720 206 N CB -0.920 37.583 38.487 0.027 0.000 0.930 206 N HN 0.351 nan 8.380 nan 0.000 0.543 207 I N 0.288 120.890 120.570 0.054 0.000 2.336 207 I HA 0.239 4.409 4.170 -0.000 0.000 0.292 207 I C 0.274 176.501 176.117 0.185 0.000 0.991 207 I CA -0.717 60.637 61.300 0.090 0.000 1.227 207 I CB 0.937 38.973 38.000 0.060 0.000 1.366 207 I HN 0.149 nan 8.210 nan 0.000 0.466 208 N N 6.799 125.597 118.700 0.163 0.000 2.495 208 N HA 0.565 5.305 4.740 -0.000 0.000 0.280 208 N C -0.766 174.822 175.510 0.131 0.000 1.168 208 N CA -0.439 52.715 53.050 0.173 0.000 0.978 208 N CB 1.698 40.253 38.487 0.114 0.000 1.191 208 N HN 0.371 nan 8.380 nan 0.000 0.497 209 L N 1.076 122.347 121.223 0.080 0.000 2.334 209 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 209 L C -0.580 176.317 176.870 0.045 0.000 1.014 209 L CA -0.966 53.910 54.840 0.059 0.000 0.815 209 L CB 1.498 43.576 42.059 0.031 0.000 1.268 209 L HN 0.198 nan 8.230 nan 0.000 0.428 210 L N 3.974 125.249 121.223 0.088 0.000 2.384 210 L HA 0.434 4.774 4.340 -0.000 0.000 0.261 210 L C -0.645 176.389 176.870 0.273 0.000 1.024 210 L CA -0.294 54.617 54.840 0.120 0.000 0.899 210 L CB 1.386 43.452 42.059 0.013 0.000 1.243 210 L HN 0.220 nan 8.230 nan 0.000 0.449 211 V N 5.936 125.991 119.914 0.236 0.000 2.432 211 V HA 0.572 4.692 4.120 -0.000 0.000 0.275 211 V C 0.028 176.354 176.094 0.387 0.000 1.043 211 V CA -0.248 62.189 62.300 0.229 0.000 0.925 211 V CB 0.577 32.445 31.823 0.075 0.000 0.985 211 V HN 0.649 nan 8.190 nan 0.000 0.466 212 F N 1.868 121.891 119.950 0.121 0.000 2.745 212 F HA 0.619 5.146 4.527 -0.000 0.000 0.316 212 F C -0.779 175.097 175.800 0.127 0.000 1.155 212 F CA -1.402 56.692 58.000 0.157 0.000 0.937 212 F CB 1.776 40.857 39.000 0.135 0.000 1.361 212 F HN 0.301 nan 8.300 nan 0.000 0.472 213 N N 1.638 120.441 118.700 0.172 0.000 2.406 213 N HA 0.223 4.962 4.740 -0.000 0.000 0.251 213 N C 0.050 175.580 175.510 0.034 0.000 1.069 213 N CA -0.241 52.829 53.050 0.034 0.000 0.947 213 N CB 1.126 39.678 38.487 0.108 0.000 1.111 213 N HN 0.861 nan 8.380 nan 0.000 0.497 214 I N 2.506 122.965 120.570 -0.184 0.000 2.876 214 I HA -0.013 4.157 4.170 -0.000 0.000 0.264 214 I C 0.825 176.963 176.117 0.035 0.000 1.204 214 I CA 0.653 61.910 61.300 -0.072 0.000 1.485 214 I CB 0.180 38.054 38.000 -0.211 0.000 1.103 214 I HN 0.493 nan 8.210 nan 0.000 0.446 215 D N 1.129 121.537 120.400 0.012 0.000 2.219 215 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 215 D C 0.859 177.182 176.300 0.039 0.000 0.970 215 D CA 0.712 54.724 54.000 0.019 0.000 0.851 215 D CB -0.105 40.700 40.800 0.007 0.000 0.943 215 D HN 0.304 nan 8.370 nan 0.000 0.488 216 K N 1.380 121.818 120.400 0.064 0.000 2.436 216 K HA 0.103 4.423 4.320 -0.000 0.000 0.275 216 K C -2.413 174.225 176.600 0.064 0.000 0.999 216 K CA -1.292 55.034 56.287 0.065 0.000 0.980 216 K CB 0.322 32.873 32.500 0.086 0.000 0.919 216 K HN -0.084 nan 8.250 nan 0.000 0.484 217 P HA -0.001 nan 4.420 nan 0.000 0.264 217 P C -0.590 176.735 177.300 0.043 0.000 1.193 217 P CA 0.336 63.457 63.100 0.035 0.000 0.763 217 P CB 0.323 32.036 31.700 0.021 0.000 0.810 218 N N 1.068 119.792 118.700 0.041 0.000 2.708 218 N HA -0.247 4.493 4.740 -0.000 0.000 0.251 218 N C 1.029 176.563 175.510 0.041 0.000 1.123 218 N CA 1.004 54.075 53.050 0.035 0.000 0.739 218 N CB -1.386 37.114 38.487 0.022 0.000 1.113 218 N HN 0.475 nan 8.380 nan 0.000 0.561 219 A N -0.078 122.795 122.820 0.087 0.000 1.883 219 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 219 A C 2.082 179.667 177.584 0.003 0.000 1.186 219 A CA 1.737 53.857 52.037 0.139 0.000 0.624 219 A CB -0.415 18.773 19.000 0.314 0.000 0.822 219 A HN 0.453 nan 8.150 nan 0.000 0.444 220 I N -0.474 120.113 120.570 0.028 0.000 2.252 220 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 220 I C 2.281 178.278 176.117 -0.199 0.000 1.102 220 I CA 1.042 62.253 61.300 -0.149 0.000 1.385 220 I CB -0.526 37.483 38.000 0.014 0.000 1.064 220 I HN 0.135 nan 8.210 nan 0.000 0.414 221 V N 0.913 120.774 119.914 -0.089 0.000 2.343 221 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 221 V C 2.106 178.150 176.094 -0.084 0.000 1.051 221 V CA 1.984 64.245 62.300 -0.064 0.000 1.036 221 V CB -0.683 31.132 31.823 -0.014 0.000 0.654 221 V HN 0.392 nan 8.190 nan 0.000 0.451 222 D N -0.287 120.065 120.400 -0.080 0.000 2.144 222 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 222 D C 2.121 178.347 176.300 -0.123 0.000 0.978 222 D CA 1.270 55.231 54.000 -0.064 0.000 0.833 222 D CB -0.257 40.533 40.800 -0.017 0.000 0.961 222 D HN 0.329 nan 8.370 nan 0.000 0.470 223 V N 0.600 120.360 119.914 -0.257 0.000 2.667 223 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 223 V C 2.189 178.037 176.094 -0.409 0.000 1.065 223 V CA 0.937 62.996 62.300 -0.401 0.000 1.083 223 V CB -0.149 31.238 31.823 -0.728 0.000 0.692 223 V HN 0.135 nan 8.190 nan 0.000 0.468 224 L N -0.506 120.532 121.223 -0.308 0.000 2.313 224 L HA 0.010 4.350 4.340 -0.000 0.000 0.214 224 L C 2.099 178.922 176.870 -0.079 0.000 1.119 224 L CA 1.118 55.836 54.840 -0.204 0.000 0.809 224 L CB -0.253 41.690 42.059 -0.194 0.000 0.933 224 L HN 0.355 nan 8.230 nan 0.000 0.449 225 E N -0.102 120.053 120.200 -0.075 0.000 2.463 225 E HA 0.006 4.356 4.350 -0.000 0.000 0.193 225 E C -0.049 176.537 176.600 -0.023 0.000 1.041 225 E CA -0.188 56.197 56.400 -0.025 0.000 0.879 225 E CB 0.372 30.067 29.700 -0.007 0.000 0.997 225 E HN 0.166 nan 8.360 nan 0.000 0.478 226 K N -0.112 120.238 120.400 -0.083 0.000 3.160 226 K HA -0.265 4.055 4.320 -0.000 0.000 0.280 226 K C 0.581 177.273 176.600 0.154 0.000 1.154 226 K CA 0.743 57.029 56.287 -0.001 0.000 0.822 226 K CB -1.561 30.985 32.500 0.078 0.000 1.239 226 K HN 0.195 nan 8.250 nan 0.000 0.489 227 K N 0.175 120.624 120.400 0.081 0.000 2.186 227 K HA 0.052 4.371 4.320 -0.000 0.000 0.202 227 K C 1.110 177.777 176.600 0.112 0.000 1.052 227 K CA 0.615 56.952 56.287 0.083 0.000 0.965 227 K CB 0.155 32.678 32.500 0.038 0.000 0.746 227 K HN 0.230 nan 8.250 nan 0.000 0.457 228 N N 0.316 119.114 118.700 0.163 0.000 2.992 228 N HA 0.137 4.877 4.740 -0.000 0.000 0.338 228 N C -0.757 174.868 175.510 0.192 0.000 1.376 228 N CA -0.473 52.665 53.050 0.147 0.000 0.778 228 N CB 0.614 39.174 38.487 0.123 0.000 1.232 228 N HN -0.195 nan 8.380 nan 0.000 0.581 229 K N 0.590 121.057 120.400 0.112 0.000 2.297 229 K HA 0.184 4.504 4.320 -0.000 0.000 0.286 229 K C -1.290 175.499 176.600 0.316 0.000 1.053 229 K CA 0.069 56.387 56.287 0.052 0.000 0.940 229 K CB 0.063 32.447 32.500 -0.193 0.000 1.019 229 K HN 0.446 nan 8.250 nan 0.000 0.475 230 Y N -1.221 119.278 120.300 0.332 0.000 2.581 230 Y HA 0.406 4.956 4.550 -0.000 0.000 0.337 230 Y C -1.079 174.943 175.900 0.205 0.000 1.108 230 Y CA -1.227 57.057 58.100 0.306 0.000 1.033 230 Y CB 1.135 39.698 38.460 0.172 0.000 1.318 230 Y HN 0.241 nan 8.280 nan 0.000 0.459 231 T N 4.125 118.826 114.554 0.246 0.000 2.771 231 T HA 0.564 4.914 4.350 -0.000 0.000 0.281 231 T C -0.305 174.486 174.700 0.152 0.000 0.982 231 T CA -0.408 61.699 62.100 0.012 0.000 0.978 231 T CB 0.695 69.439 68.868 -0.206 0.000 0.930 231 T HN 0.577 nan 8.240 nan 0.000 0.447 232 I N 3.241 123.898 120.570 0.145 0.000 2.331 232 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 232 I C -0.268 175.746 176.117 -0.172 0.000 0.998 232 I CA -0.787 60.572 61.300 0.099 0.000 1.267 232 I CB 1.230 39.391 38.000 0.268 0.000 1.386 232 I HN 0.278 nan 8.210 nan 0.000 0.476 233 V N 6.021 125.785 119.914 -0.251 0.000 2.398 233 V HA 0.573 4.693 4.120 -0.000 0.000 0.286 233 V C 0.121 175.890 176.094 -0.542 0.000 1.026 233 V CA -0.225 61.737 62.300 -0.562 0.000 0.868 233 V CB 1.147 32.574 31.823 -0.660 0.000 0.982 233 V HN 0.920 nan 8.190 nan 0.000 0.443 234 S N 3.583 118.954 115.700 -0.550 0.000 2.705 234 S HA 0.875 5.345 4.470 -0.000 0.000 0.280 234 S C -0.857 173.807 174.600 0.106 0.000 1.174 234 S CA -0.960 57.188 58.200 -0.087 0.000 0.823 234 S CB 2.089 65.370 63.200 0.135 0.000 1.162 234 S HN 0.741 nan 8.310 nan 0.000 0.487 235 K N 0.000 120.583 120.400 0.305 0.000 2.780 235 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 235 K CA 0.000 56.447 56.287 0.266 0.000 0.838 235 K CB 0.000 32.607 32.500 0.179 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543