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 2fbn_1_A DATA FIRST_RESID 22 DATA SEQUENCE AKKSIYDYTD EEKVQSAFDI KEEGNEFFKK NEINEAIVKY KEALDFFIHT DATA SEQUENCE EEWDDQILLD KKKNIEISCN LNLATCYNKN KDYPKAIDHA SKVLKIDKNN DATA SEQUENCE VKALYKLGVA NMYFGFLEEA KENLYKAASL NPNNLDIRNS YELCVNKLKE DATA SEQUENCE ARK 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.569 177.584 -0.025 0.000 1.274 22 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 22 A CB 0.000 19.004 19.000 0.006 0.000 0.831 23 K N 2.427 122.813 120.400 -0.024 0.000 2.268 23 K HA 0.345 4.666 4.320 0.001 0.000 0.276 23 K C 0.207 176.858 176.600 0.084 0.000 1.080 23 K CA -0.206 56.063 56.287 -0.030 0.000 0.910 23 K CB 1.525 33.979 32.500 -0.077 0.000 1.163 23 K HN 0.731 nan 8.250 nan 0.000 0.465 24 K N 0.289 120.740 120.400 0.085 0.000 2.348 24 K HA 0.025 4.346 4.320 0.001 0.000 0.194 24 K C 0.726 177.394 176.600 0.114 0.000 1.052 24 K CA 0.219 56.558 56.287 0.087 0.000 1.004 24 K CB 0.680 33.213 32.500 0.054 0.000 0.873 24 K HN 0.667 nan 8.250 nan 0.000 0.523 25 S N -1.101 114.701 115.700 0.171 0.000 2.688 25 S HA 0.215 4.686 4.470 0.001 0.000 0.275 25 S C 0.412 175.193 174.600 0.301 0.000 1.175 25 S CA -0.809 57.500 58.200 0.181 0.000 0.818 25 S CB 0.697 63.981 63.200 0.140 0.000 1.157 25 S HN -0.044 nan 8.310 nan 0.000 0.482 26 I N 0.875 121.574 120.570 0.216 0.000 2.567 26 I HA 0.024 4.195 4.170 0.001 0.000 0.257 26 I C 1.829 178.160 176.117 0.357 0.000 1.184 26 I CA 1.095 62.542 61.300 0.245 0.000 1.451 26 I CB -0.760 37.270 38.000 0.051 0.000 1.089 26 I HN 0.778 nan 8.210 nan 0.000 0.441 27 Y N 1.065 121.478 120.300 0.188 0.000 2.315 27 Y HA -0.281 4.269 4.550 0.001 0.000 0.288 27 Y C 1.864 177.856 175.900 0.154 0.000 1.154 27 Y CA 1.912 60.103 58.100 0.152 0.000 1.229 27 Y CB -0.190 38.328 38.460 0.097 0.000 0.980 27 Y HN 0.261 nan 8.280 nan 0.000 0.540 28 D N -1.266 119.307 120.400 0.289 0.000 2.349 28 D HA -0.055 4.585 4.640 0.001 0.000 0.224 28 D C -0.719 175.525 176.300 -0.094 0.000 1.029 28 D CA 0.613 54.661 54.000 0.079 0.000 0.879 28 D CB -0.244 40.545 40.800 -0.018 0.000 0.906 28 D HN 0.288 nan 8.370 nan 0.000 0.528 29 Y N 0.668 121.022 120.300 0.090 0.000 2.341 29 Y HA 0.196 4.747 4.550 0.001 0.000 0.337 29 Y C 1.269 177.201 175.900 0.054 0.000 1.014 29 Y CA -1.046 57.114 58.100 0.101 0.000 1.111 29 Y CB 1.177 39.761 38.460 0.207 0.000 1.194 29 Y HN -0.260 nan 8.280 nan 0.000 0.462 30 T N -1.968 112.675 114.554 0.150 0.000 2.813 30 T HA 0.049 4.400 4.350 0.001 0.000 0.297 30 T C 0.693 175.464 174.700 0.119 0.000 1.036 30 T CA -0.608 61.538 62.100 0.076 0.000 1.044 30 T CB 0.803 69.677 68.868 0.011 0.000 0.993 30 T HN 0.557 nan 8.240 nan 0.000 0.535 31 D N 0.748 121.152 120.400 0.006 0.000 2.123 31 D HA -0.074 4.567 4.640 0.001 0.000 0.196 31 D C 2.013 178.283 176.300 -0.049 0.000 0.992 31 D CA 1.379 55.327 54.000 -0.087 0.000 0.833 31 D CB -0.300 40.122 40.800 -0.630 0.000 0.954 31 D HN 0.740 nan 8.370 nan 0.000 0.455 32 E N 0.824 120.979 120.200 -0.075 0.000 2.085 32 E HA -0.158 4.193 4.350 0.001 0.000 0.194 32 E C 1.996 178.623 176.600 0.046 0.000 0.994 32 E CA 0.973 57.358 56.400 -0.025 0.000 0.801 32 E CB -0.149 29.524 29.700 -0.044 0.000 0.743 32 E HN 0.439 nan 8.360 nan 0.000 0.453 33 E N 0.412 120.662 120.200 0.083 0.000 2.150 33 E HA -0.128 4.222 4.350 0.001 0.000 0.193 33 E C 1.862 178.516 176.600 0.091 0.000 0.985 33 E CA 0.756 57.233 56.400 0.128 0.000 0.814 33 E CB -0.007 29.821 29.700 0.212 0.000 0.752 33 E HN 0.175 nan 8.360 nan 0.000 0.466 34 K N 0.478 120.965 120.400 0.146 0.000 2.032 34 K HA -0.136 4.185 4.320 0.001 0.000 0.209 34 K C 2.196 178.730 176.600 -0.109 0.000 1.048 34 K CA 1.259 57.547 56.287 0.001 0.000 0.927 34 K CB -0.142 32.577 32.500 0.365 0.000 0.712 34 K HN -0.018 nan 8.250 nan 0.000 0.441 35 V N 1.351 121.398 119.914 0.223 0.000 2.295 35 V HA -0.270 3.851 4.120 0.001 0.000 0.246 35 V C 2.466 178.629 176.094 0.116 0.000 1.049 35 V CA 1.898 64.383 62.300 0.309 0.000 1.024 35 V CB -0.486 31.537 31.823 0.332 0.000 0.648 35 V HN 0.320 nan 8.190 nan 0.000 0.447 36 Q N 0.532 120.352 119.800 0.032 0.000 2.050 36 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 36 Q C 2.358 178.343 176.000 -0.025 0.000 0.980 36 Q CA 2.445 58.262 55.803 0.023 0.000 0.840 36 Q CB -0.559 28.185 28.738 0.009 0.000 0.898 36 Q HN 0.623 nan 8.270 nan 0.000 0.424 37 S N 0.151 115.701 115.700 -0.250 0.000 2.368 37 S HA -0.105 4.366 4.470 0.001 0.000 0.224 37 S C 1.937 176.246 174.600 -0.485 0.000 1.029 37 S CA 0.943 58.868 58.200 -0.459 0.000 0.988 37 S CB -0.640 61.996 63.200 -0.940 0.000 0.838 37 S HN 0.588 nan 8.310 nan 0.000 0.462 38 A N 1.128 123.596 122.820 -0.587 0.000 1.908 38 A HA -0.109 4.212 4.320 0.001 0.000 0.218 38 A C 1.909 179.510 177.584 0.028 0.000 1.181 38 A CA 1.557 53.447 52.037 -0.245 0.000 0.627 38 A CB -0.918 17.885 19.000 -0.328 0.000 0.818 38 A HN 0.498 nan 8.150 nan 0.000 0.445 39 F N 1.195 121.132 119.950 -0.023 0.000 2.102 39 F HA -0.200 4.328 4.527 0.001 0.000 0.298 39 F C 1.820 177.627 175.800 0.012 0.000 1.105 39 F CA 2.205 60.225 58.000 0.034 0.000 1.239 39 F CB -0.186 38.837 39.000 0.038 0.000 0.991 39 F HN 0.234 nan 8.300 nan 0.000 0.474 40 D N 0.607 121.053 120.400 0.076 0.000 2.117 40 D HA -0.171 4.470 4.640 0.001 0.000 0.197 40 D C 2.408 178.657 176.300 -0.084 0.000 0.987 40 D CA 1.816 55.811 54.000 -0.009 0.000 0.829 40 D CB -0.423 40.407 40.800 0.051 0.000 0.961 40 D HN 0.373 nan 8.370 nan 0.000 0.460 41 I N 0.794 121.334 120.570 -0.049 0.000 2.315 41 I HA -0.206 3.965 4.170 0.001 0.000 0.248 41 I C 2.443 178.531 176.117 -0.049 0.000 1.117 41 I CA 0.823 62.112 61.300 -0.019 0.000 1.404 41 I CB -0.144 37.892 38.000 0.060 0.000 1.071 41 I HN -0.054 nan 8.210 nan 0.000 0.419 42 K N 1.075 121.449 120.400 -0.044 0.000 2.032 42 K HA -0.231 4.090 4.320 0.001 0.000 0.209 42 K C 1.944 178.495 176.600 -0.083 0.000 1.048 42 K CA 1.567 57.862 56.287 0.014 0.000 0.927 42 K CB -0.006 32.493 32.500 -0.002 0.000 0.712 42 K HN 0.253 nan 8.250 nan 0.000 0.441 43 E N 0.854 120.905 120.200 -0.248 0.000 2.110 43 E HA -0.194 4.156 4.350 0.001 0.000 0.193 43 E C 1.934 178.436 176.600 -0.163 0.000 0.988 43 E CA 1.228 57.489 56.400 -0.232 0.000 0.804 43 E CB -0.094 29.423 29.700 -0.306 0.000 0.745 43 E HN 0.496 nan 8.360 nan 0.000 0.458 44 E N 0.210 120.313 120.200 -0.162 0.000 2.085 44 E HA -0.143 4.207 4.350 0.001 0.000 0.194 44 E C 2.184 178.662 176.600 -0.203 0.000 0.994 44 E CA 0.982 57.262 56.400 -0.200 0.000 0.801 44 E CB -0.283 29.343 29.700 -0.123 0.000 0.743 44 E HN 0.306 nan 8.360 nan 0.000 0.453 45 G N 1.712 110.379 108.800 -0.222 0.000 2.446 45 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 45 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 45 G C 1.427 176.185 174.900 -0.236 0.000 1.168 45 G CA 0.870 45.665 45.100 -0.509 0.000 0.771 45 G HN 0.128 nan 8.290 nan 0.000 0.551 46 N N 0.857 119.539 118.700 -0.029 0.000 2.149 46 N HA -0.083 4.657 4.740 0.001 0.000 0.188 46 N C 2.129 177.700 175.510 0.102 0.000 1.019 46 N CA 1.112 54.239 53.050 0.128 0.000 0.857 46 N CB -0.227 38.296 38.487 0.061 0.000 0.997 46 N HN 0.295 nan 8.380 nan 0.000 0.426 47 E N 0.118 120.289 120.200 -0.048 0.000 2.072 47 E HA -0.071 4.280 4.350 0.001 0.000 0.191 47 E C 1.898 178.444 176.600 -0.090 0.000 0.985 47 E CA 0.593 56.922 56.400 -0.119 0.000 0.801 47 E CB -0.420 29.120 29.700 -0.266 0.000 0.750 47 E HN 0.336 nan 8.360 nan 0.000 0.452 48 F N 0.274 120.211 119.950 -0.023 0.000 2.134 48 F HA -0.137 4.390 4.527 0.000 0.000 0.299 48 F C 2.248 178.057 175.800 0.015 0.000 1.097 48 F CA 0.673 58.654 58.000 -0.032 0.000 1.264 48 F CB -0.846 38.104 39.000 -0.084 0.000 1.001 48 F HN 0.016 nan 8.300 nan 0.000 0.479 49 F N 1.215 121.240 119.950 0.125 0.000 2.095 49 F HA -0.219 4.310 4.527 0.002 0.000 0.298 49 F C 2.220 178.063 175.800 0.072 0.000 1.104 49 F CA 1.801 59.862 58.000 0.102 0.000 1.232 49 F CB -0.454 38.638 39.000 0.153 0.000 0.987 49 F HN -0.183 nan 8.300 nan 0.000 0.475 50 K N 0.104 120.623 120.400 0.198 0.000 2.209 50 K HA -0.143 4.178 4.320 0.001 0.000 0.204 50 K C 1.533 178.121 176.600 -0.019 0.000 1.048 50 K CA 1.354 57.686 56.287 0.076 0.000 0.940 50 K CB -0.132 32.436 32.500 0.113 0.000 0.729 50 K HN 0.261 nan 8.250 nan 0.000 0.451 51 K N 0.488 120.889 120.400 0.000 0.000 2.458 51 K HA 0.022 4.343 4.320 0.001 0.000 0.194 51 K C 0.114 176.691 176.600 -0.038 0.000 1.024 51 K CA 0.081 56.367 56.287 -0.002 0.000 1.108 51 K CB 0.083 32.611 32.500 0.045 0.000 0.846 51 K HN 0.077 nan 8.250 nan 0.000 0.518 52 N N 2.178 120.803 118.700 -0.124 0.000 2.741 52 N HA -0.193 4.547 4.740 0.001 0.000 0.251 52 N C -1.213 174.233 175.510 -0.106 0.000 1.112 52 N CA 0.753 53.698 53.050 -0.174 0.000 0.750 52 N CB -1.142 37.264 38.487 -0.135 0.000 1.119 52 N HN 0.335 nan 8.380 nan 0.000 0.561 53 E N 0.528 120.705 120.200 -0.038 0.000 1.979 53 E HA 0.070 4.420 4.350 0.001 0.000 0.285 53 E C 1.155 177.704 176.600 -0.084 0.000 1.188 53 E CA -0.497 55.878 56.400 -0.041 0.000 1.214 53 E CB 0.211 29.944 29.700 0.054 0.000 1.210 53 E HN 0.321 nan 8.360 nan 0.000 0.477 54 I N 1.250 121.761 120.570 -0.098 0.000 2.252 54 I HA -0.251 3.920 4.170 0.001 0.000 0.245 54 I C 1.709 177.761 176.117 -0.108 0.000 1.102 54 I CA 1.001 62.260 61.300 -0.069 0.000 1.385 54 I CB -0.824 37.132 38.000 -0.073 0.000 1.064 54 I HN 0.381 nan 8.210 nan 0.000 0.414 55 N N 1.147 119.764 118.700 -0.138 0.000 2.120 55 N HA -0.196 4.544 4.740 0.001 0.000 0.188 55 N C 1.777 177.146 175.510 -0.235 0.000 1.024 55 N CA 1.229 54.186 53.050 -0.154 0.000 0.852 55 N CB -0.224 38.187 38.487 -0.128 0.000 1.003 55 N HN 0.398 nan 8.380 nan 0.000 0.424 56 E N 0.990 120.967 120.200 -0.372 0.000 2.072 56 E HA 0.001 4.351 4.350 0.001 0.000 0.191 56 E C 1.990 178.261 176.600 -0.548 0.000 0.985 56 E CA 1.122 57.107 56.400 -0.692 0.000 0.801 56 E CB -0.387 28.477 29.700 -1.392 0.000 0.750 56 E HN 0.358 nan 8.360 nan 0.000 0.452 57 A N 0.696 123.337 122.820 -0.298 0.000 1.902 57 A HA -0.186 4.135 4.320 0.001 0.000 0.217 57 A C 2.259 179.655 177.584 -0.313 0.000 1.181 57 A CA 1.316 53.229 52.037 -0.207 0.000 0.623 57 A CB -0.732 18.298 19.000 0.050 0.000 0.818 57 A HN 0.205 nan 8.150 nan 0.000 0.443 58 I N -0.423 120.052 120.570 -0.158 0.000 2.163 58 I HA -0.255 3.915 4.170 0.001 0.000 0.243 58 I C 2.382 178.441 176.117 -0.097 0.000 1.085 58 I CA 1.371 62.596 61.300 -0.125 0.000 1.347 58 I CB -0.419 37.444 38.000 -0.228 0.000 1.044 58 I HN 0.168 nan 8.210 nan 0.000 0.408 59 V N 0.893 120.729 119.914 -0.130 0.000 2.282 59 V HA -0.310 3.810 4.120 0.001 0.000 0.249 59 V C 2.548 178.597 176.094 -0.075 0.000 1.057 59 V CA 1.773 64.017 62.300 -0.093 0.000 1.032 59 V CB -0.745 31.005 31.823 -0.121 0.000 0.645 59 V HN 0.369 nan 8.190 nan 0.000 0.447 60 K N -0.780 119.544 120.400 -0.128 0.000 2.026 60 K HA -0.151 4.170 4.320 0.001 0.000 0.208 60 K C 2.104 178.663 176.600 -0.068 0.000 1.048 60 K CA 1.639 57.864 56.287 -0.104 0.000 0.929 60 K CB -0.692 31.731 32.500 -0.127 0.000 0.713 60 K HN 0.516 nan 8.250 nan 0.000 0.439 61 Y N 1.747 122.040 120.300 -0.012 0.000 2.165 61 Y HA -0.154 4.397 4.550 0.001 0.000 0.286 61 Y C 2.320 178.208 175.900 -0.019 0.000 1.155 61 Y CA 1.066 59.146 58.100 -0.033 0.000 1.164 61 Y CB -0.461 37.946 38.460 -0.089 0.000 0.978 61 Y HN 0.067 nan 8.280 nan 0.000 0.513 62 K N 0.139 120.610 120.400 0.118 0.000 2.057 62 K HA -0.185 4.136 4.320 0.001 0.000 0.207 62 K C 1.968 178.589 176.600 0.035 0.000 1.049 62 K CA 1.631 57.962 56.287 0.075 0.000 0.931 62 K CB -0.229 32.304 32.500 0.056 0.000 0.714 62 K HN 0.417 nan 8.250 nan 0.000 0.440 63 E N 0.638 120.846 120.200 0.015 0.000 2.058 63 E HA -0.231 4.120 4.350 0.001 0.000 0.194 63 E C 2.072 178.698 176.600 0.042 0.000 0.997 63 E CA 1.175 57.565 56.400 -0.018 0.000 0.801 63 E CB -0.171 29.534 29.700 0.008 0.000 0.746 63 E HN 0.331 nan 8.360 nan 0.000 0.450 64 A N 1.325 124.216 122.820 0.118 0.000 1.873 64 A HA -0.215 4.106 4.320 0.001 0.000 0.218 64 A C 2.222 179.846 177.584 0.068 0.000 1.193 64 A CA 1.383 53.512 52.037 0.153 0.000 0.629 64 A CB -0.821 18.271 19.000 0.153 0.000 0.826 64 A HN 0.165 nan 8.150 nan 0.000 0.447 65 L N -0.564 120.717 121.223 0.096 0.000 2.131 65 L HA -0.193 4.148 4.340 0.001 0.000 0.210 65 L C 1.921 178.787 176.870 -0.007 0.000 1.092 65 L CA 1.283 56.198 54.840 0.125 0.000 0.759 65 L CB -0.710 41.440 42.059 0.152 0.000 0.903 65 L HN 0.321 nan 8.230 nan 0.000 0.435 66 D N -0.067 120.273 120.400 -0.101 0.000 2.221 66 D HA -0.187 4.454 4.640 0.001 0.000 0.204 66 D C 1.957 178.035 176.300 -0.370 0.000 0.982 66 D CA 1.259 55.120 54.000 -0.231 0.000 0.857 66 D CB -0.180 40.446 40.800 -0.291 0.000 0.934 66 D HN 0.232 nan 8.370 nan 0.000 0.475 67 F N -0.466 119.240 119.950 -0.406 0.000 2.408 67 F HA -0.094 4.434 4.527 0.001 0.000 0.300 67 F C 1.492 176.978 175.800 -0.524 0.000 1.090 67 F CA 0.633 58.301 58.000 -0.552 0.000 1.427 67 F CB -0.186 38.364 39.000 -0.749 0.000 1.070 67 F HN -0.071 nan 8.300 nan 0.000 0.549 68 F N -0.488 119.454 119.950 -0.013 0.000 2.664 68 F HA 0.267 4.794 4.527 0.001 0.000 0.303 68 F C 0.882 176.546 175.800 -0.226 0.000 1.092 68 F CA -1.127 56.763 58.000 -0.183 0.000 1.305 68 F CB -0.993 37.891 39.000 -0.193 0.000 1.054 68 F HN -0.291 nan 8.300 nan 0.000 0.565 69 I N 1.542 122.056 120.570 -0.092 0.000 2.775 69 I HA -0.127 4.044 4.170 0.001 0.000 0.290 69 I C 0.434 176.429 176.117 -0.204 0.000 1.203 69 I CA 0.390 61.540 61.300 -0.250 0.000 1.433 69 I CB -0.010 37.754 38.000 -0.394 0.000 1.354 69 I HN 0.299 nan 8.210 nan 0.000 0.579 70 H N 2.911 121.962 119.070 -0.031 0.000 2.756 70 H HA -0.127 4.430 4.556 0.001 0.000 0.315 70 H C 0.792 176.087 175.328 -0.054 0.000 1.210 70 H CA 0.957 56.993 56.048 -0.020 0.000 1.150 70 H CB -1.989 27.786 29.762 0.022 0.000 1.463 70 H HN 0.851 nan 8.280 nan 0.000 0.427 71 T N -4.055 110.429 114.554 -0.117 0.000 3.252 71 T HA 0.307 4.658 4.350 0.001 0.000 0.286 71 T C 1.290 175.771 174.700 -0.366 0.000 1.013 71 T CA -0.119 61.687 62.100 -0.491 0.000 0.914 71 T CB 0.620 68.740 68.868 -1.247 0.000 1.131 71 T HN 0.139 nan 8.240 nan 0.000 0.529 72 E N 2.150 122.288 120.200 -0.103 0.000 2.204 72 E HA -0.069 4.282 4.350 0.001 0.000 0.195 72 E C 1.623 178.242 176.600 0.031 0.000 0.990 72 E CA 1.037 57.411 56.400 -0.043 0.000 0.821 72 E CB -0.039 29.661 29.700 0.001 0.000 0.750 72 E HN 0.712 nan 8.360 nan 0.000 0.477 73 E N -0.555 119.707 120.200 0.102 0.000 2.465 73 E HA 0.003 4.353 4.350 0.001 0.000 0.195 73 E C -0.484 176.283 176.600 0.279 0.000 1.028 73 E CA -0.439 56.055 56.400 0.156 0.000 0.899 73 E CB 0.143 29.920 29.700 0.129 0.000 1.032 73 E HN 0.181 nan 8.360 nan 0.000 0.468 74 W N 2.812 124.132 121.300 0.032 0.000 2.209 74 W HA -0.015 4.645 4.660 0.001 0.000 0.344 74 W C 0.914 177.440 176.519 0.011 0.000 1.285 74 W CA 0.026 57.386 57.345 0.026 0.000 1.267 74 W CB 0.340 29.816 29.460 0.027 0.000 1.167 74 W HN 0.168 nan 8.180 nan 0.000 0.574 75 D N -1.005 119.497 120.400 0.170 0.000 2.530 75 D HA -0.055 4.586 4.640 0.001 0.000 0.253 75 D C -0.376 175.944 176.300 0.032 0.000 1.338 75 D CA -0.273 53.781 54.000 0.089 0.000 0.806 75 D CB -0.728 40.108 40.800 0.060 0.000 1.160 75 D HN 0.122 nan 8.370 nan 0.000 0.514 76 D N 1.688 122.081 120.400 -0.011 0.000 2.344 76 D HA -0.009 4.632 4.640 0.001 0.000 0.253 76 D C 1.072 177.370 176.300 -0.002 0.000 1.255 76 D CA 0.096 54.066 54.000 -0.049 0.000 0.894 76 D CB 1.361 42.074 40.800 -0.146 0.000 1.067 76 D HN 0.157 nan 8.370 nan 0.000 0.492 77 Q N 3.375 123.177 119.800 0.004 0.000 2.135 77 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 77 Q C 1.831 177.839 176.000 0.015 0.000 0.981 77 Q CA 1.254 57.067 55.803 0.017 0.000 0.856 77 Q CB 0.192 28.935 28.738 0.008 0.000 0.902 77 Q HN 0.688 nan 8.270 nan 0.000 0.425 78 I N 0.264 120.831 120.570 -0.005 0.000 2.142 78 I HA -0.328 3.843 4.170 0.001 0.000 0.240 78 I C 2.167 178.291 176.117 0.012 0.000 1.078 78 I CA 1.044 62.340 61.300 -0.008 0.000 1.343 78 I CB -0.263 37.720 38.000 -0.027 0.000 1.046 78 I HN 0.265 nan 8.210 nan 0.000 0.405 79 L N 0.074 121.301 121.223 0.007 0.000 2.093 79 L HA -0.202 4.139 4.340 0.001 0.000 0.208 79 L C 2.569 179.564 176.870 0.209 0.000 1.085 79 L CA 1.209 56.092 54.840 0.071 0.000 0.755 79 L CB -0.557 41.431 42.059 -0.118 0.000 0.904 79 L HN 0.289 nan 8.230 nan 0.000 0.435 80 L N -0.292 121.043 121.223 0.187 0.000 2.012 80 L HA -0.257 4.083 4.340 0.001 0.000 0.210 80 L C 2.301 179.200 176.870 0.050 0.000 1.073 80 L CA 1.281 56.215 54.840 0.157 0.000 0.748 80 L CB -0.604 41.527 42.059 0.119 0.000 0.891 80 L HN 0.285 nan 8.230 nan 0.000 0.431 81 D N 0.000 120.423 120.400 0.039 0.000 2.117 81 D HA -0.156 4.484 4.640 0.001 0.000 0.197 81 D C 2.212 178.520 176.300 0.013 0.000 0.987 81 D CA 1.137 55.145 54.000 0.014 0.000 0.829 81 D CB -0.045 40.761 40.800 0.010 0.000 0.961 81 D HN 0.288 nan 8.370 nan 0.000 0.460 82 K N 0.633 121.055 120.400 0.036 0.000 2.057 82 K HA -0.119 4.201 4.320 0.001 0.000 0.206 82 K C 2.077 178.704 176.600 0.045 0.000 1.050 82 K CA 0.759 57.080 56.287 0.056 0.000 0.935 82 K CB -0.016 32.529 32.500 0.075 0.000 0.715 82 K HN 0.039 nan 8.250 nan 0.000 0.439 83 K N 1.987 122.367 120.400 -0.033 0.000 2.032 83 K HA -0.227 4.094 4.320 0.001 0.000 0.209 83 K C 2.177 178.575 176.600 -0.337 0.000 1.048 83 K CA 1.654 57.691 56.287 -0.418 0.000 0.927 83 K CB -0.011 32.110 32.500 -0.631 0.000 0.712 83 K HN -0.039 nan 8.250 nan 0.000 0.441 84 K N 0.345 120.640 120.400 -0.176 0.000 2.009 84 K HA -0.183 4.137 4.320 0.001 0.000 0.210 84 K C 1.814 178.381 176.600 -0.054 0.000 1.049 84 K CA 1.916 58.135 56.287 -0.113 0.000 0.929 84 K CB -0.115 32.346 32.500 -0.064 0.000 0.714 84 K HN 0.188 nan 8.250 nan 0.000 0.440 85 N N 1.006 119.699 118.700 -0.011 0.000 2.104 85 N HA -0.170 4.571 4.740 0.001 0.000 0.190 85 N C 1.899 177.447 175.510 0.063 0.000 1.024 85 N CA 1.452 54.521 53.050 0.032 0.000 0.853 85 N CB -0.297 38.226 38.487 0.060 0.000 1.008 85 N HN 0.284 nan 8.380 nan 0.000 0.424 86 I N 1.373 122.005 120.570 0.104 0.000 2.315 86 I HA -0.183 3.987 4.170 0.001 0.000 0.248 86 I C 2.078 178.275 176.117 0.133 0.000 1.117 86 I CA 1.010 62.419 61.300 0.183 0.000 1.404 86 I CB -0.181 38.039 38.000 0.366 0.000 1.071 86 I HN 0.140 nan 8.210 nan 0.000 0.419 87 E N 0.892 121.125 120.200 0.055 0.000 2.077 87 E HA -0.196 4.155 4.350 0.001 0.000 0.193 87 E C 2.333 178.943 176.600 0.016 0.000 0.989 87 E CA 1.261 57.684 56.400 0.040 0.000 0.800 87 E CB -0.086 29.580 29.700 -0.056 0.000 0.746 87 E HN 0.488 nan 8.360 nan 0.000 0.452 88 I N 0.975 121.542 120.570 -0.006 0.000 2.163 88 I HA -0.287 3.883 4.170 0.001 0.000 0.243 88 I C 2.471 178.564 176.117 -0.040 0.000 1.085 88 I CA 0.942 62.232 61.300 -0.015 0.000 1.347 88 I CB -0.195 37.797 38.000 -0.013 0.000 1.044 88 I HN -0.000 nan 8.210 nan 0.000 0.408 89 S N -0.088 115.588 115.700 -0.041 0.000 2.356 89 S HA -0.195 4.276 4.470 0.001 0.000 0.223 89 S C 2.178 176.642 174.600 -0.226 0.000 1.032 89 S CA 1.473 59.611 58.200 -0.104 0.000 1.005 89 S CB -0.464 62.701 63.200 -0.057 0.000 0.867 89 S HN 0.482 nan 8.310 nan 0.000 0.449 90 C N 2.292 121.498 119.300 -0.157 0.000 2.432 90 C HA -0.041 4.420 4.460 0.001 0.000 0.277 90 C C 2.663 177.488 174.990 -0.275 0.000 1.249 90 C CA 0.494 59.360 59.018 -0.254 0.000 1.725 90 C CB -1.537 26.213 27.740 0.017 0.000 2.028 90 C HN 0.592 nan 8.230 nan 0.000 0.477 91 N N 0.725 119.372 118.700 -0.089 0.000 2.188 91 N HA -0.031 4.710 4.740 0.001 0.000 0.184 91 N C 1.702 177.180 175.510 -0.053 0.000 1.018 91 N CA 1.036 54.089 53.050 0.005 0.000 0.858 91 N CB -0.369 38.182 38.487 0.108 0.000 0.989 91 N HN 0.512 nan 8.380 nan 0.000 0.426 92 L N 1.338 122.498 121.223 -0.105 0.000 2.017 92 L HA -0.173 4.167 4.340 0.001 0.000 0.208 92 L C 1.859 178.605 176.870 -0.206 0.000 1.073 92 L CA 1.064 55.840 54.840 -0.106 0.000 0.745 92 L CB -0.428 41.570 42.059 -0.101 0.000 0.894 92 L HN 0.123 nan 8.230 nan 0.000 0.432 93 N N 0.039 118.487 118.700 -0.421 0.000 2.166 93 N HA -0.160 4.581 4.740 0.001 0.000 0.186 93 N C 1.916 177.137 175.510 -0.482 0.000 1.019 93 N CA 1.191 53.855 53.050 -0.642 0.000 0.856 93 N CB -0.412 37.336 38.487 -1.231 0.000 0.993 93 N HN 0.275 nan 8.380 nan 0.000 0.426 94 L N 0.618 121.563 121.223 -0.464 0.000 2.046 94 L HA -0.122 4.219 4.340 0.001 0.000 0.208 94 L C 2.380 179.185 176.870 -0.108 0.000 1.077 94 L CA 1.123 55.757 54.840 -0.344 0.000 0.747 94 L CB -0.468 41.293 42.059 -0.497 0.000 0.896 94 L HN 0.129 nan 8.230 nan 0.000 0.432 95 A N -0.367 122.469 122.820 0.027 0.000 1.883 95 A HA -0.224 4.096 4.320 0.001 0.000 0.217 95 A C 2.350 180.015 177.584 0.135 0.000 1.186 95 A CA 2.411 54.547 52.037 0.164 0.000 0.624 95 A CB -1.005 18.074 19.000 0.131 0.000 0.822 95 A HN 0.403 nan 8.150 nan 0.000 0.444 96 T N -0.485 114.107 114.554 0.062 0.000 2.665 96 T HA -0.244 4.107 4.350 0.001 0.000 0.268 96 T C 1.920 176.726 174.700 0.177 0.000 1.035 96 T CA 1.684 63.862 62.100 0.130 0.000 1.151 96 T CB -0.874 68.050 68.868 0.095 0.000 0.862 96 T HN 0.578 nan 8.240 nan 0.000 0.438 97 C N 0.283 119.647 119.300 0.107 0.000 2.413 97 C HA -0.086 4.375 4.460 0.001 0.000 0.276 97 C C 2.513 177.488 174.990 -0.025 0.000 1.236 97 C CA 0.229 59.275 59.018 0.046 0.000 1.735 97 C CB -1.373 26.293 27.740 -0.124 0.000 2.031 97 C HN 0.545 nan 8.230 nan 0.000 0.474 98 Y N 1.473 121.804 120.300 0.052 0.000 2.263 98 Y HA -0.079 4.471 4.550 0.001 0.000 0.292 98 Y C 2.436 178.313 175.900 -0.038 0.000 1.130 98 Y CA 1.102 59.200 58.100 -0.003 0.000 1.179 98 Y CB -0.886 37.583 38.460 0.015 0.000 0.998 98 Y HN 0.359 nan 8.280 nan 0.000 0.532 99 N N 0.432 119.258 118.700 0.210 0.000 2.104 99 N HA -0.163 4.578 4.740 0.001 0.000 0.190 99 N C 1.699 177.275 175.510 0.110 0.000 1.024 99 N CA 1.375 54.553 53.050 0.215 0.000 0.853 99 N CB -0.298 38.353 38.487 0.273 0.000 1.008 99 N HN 0.351 nan 8.380 nan 0.000 0.424 100 K N 0.468 120.927 120.400 0.099 0.000 2.063 100 K HA -0.032 4.288 4.320 0.001 0.000 0.208 100 K C 1.080 177.671 176.600 -0.015 0.000 1.048 100 K CA 1.071 57.386 56.287 0.046 0.000 0.928 100 K CB -0.063 32.466 32.500 0.048 0.000 0.713 100 K HN 0.121 nan 8.250 nan 0.000 0.442 101 N N 0.853 119.541 118.700 -0.020 0.000 2.521 101 N HA -0.018 4.722 4.740 0.001 0.000 0.188 101 N C -0.611 174.815 175.510 -0.141 0.000 1.146 101 N CA 0.472 53.495 53.050 -0.046 0.000 0.893 101 N CB 0.221 38.715 38.487 0.012 0.000 0.975 101 N HN 0.121 nan 8.380 nan 0.000 0.451 102 K N -0.036 120.190 120.400 -0.289 0.000 3.069 102 K HA -0.184 4.137 4.320 0.001 0.000 0.267 102 K C -0.724 175.382 176.600 -0.825 0.000 1.082 102 K CA 0.539 56.377 56.287 -0.748 0.000 0.782 102 K CB -1.355 30.924 32.500 -0.368 0.000 1.230 102 K HN 0.173 nan 8.250 nan 0.000 0.488 103 D N 0.182 120.285 120.400 -0.495 0.000 2.518 103 D HA 0.115 4.756 4.640 0.001 0.000 0.230 103 D C 0.550 176.673 176.300 -0.295 0.000 1.138 103 D CA -0.386 53.431 54.000 -0.305 0.000 0.964 103 D CB 0.156 40.886 40.800 -0.118 0.000 1.011 103 D HN 0.094 nan 8.370 nan 0.000 0.517 104 Y N 1.717 122.019 120.300 0.004 0.000 2.242 104 Y HA 0.021 4.571 4.550 0.001 0.000 0.291 104 Y C -0.684 175.085 175.900 -0.219 0.000 1.137 104 Y CA 0.442 58.530 58.100 -0.019 0.000 1.181 104 Y CB -1.471 37.081 38.460 0.154 0.000 0.989 104 Y HN 0.393 nan 8.280 nan 0.000 0.527 105 P HA -0.172 nan 4.420 nan 0.000 0.215 105 P C 1.177 178.324 177.300 -0.254 0.000 1.153 105 P CA 2.084 64.955 63.100 -0.383 0.000 0.853 105 P CB 0.011 31.458 31.700 -0.422 0.000 0.788 106 K N -0.620 119.585 120.400 -0.325 0.000 2.097 106 K HA -0.028 4.292 4.320 0.001 0.000 0.205 106 K C 2.154 178.672 176.600 -0.136 0.000 1.050 106 K CA 1.395 57.415 56.287 -0.446 0.000 0.938 106 K CB -0.634 31.148 32.500 -1.196 0.000 0.718 106 K HN 0.040 nan 8.250 nan 0.000 0.442 107 A N 1.712 124.531 122.820 -0.002 0.000 1.902 107 A HA -0.145 4.176 4.320 0.001 0.000 0.217 107 A C 2.128 179.784 177.584 0.120 0.000 1.181 107 A CA 1.222 53.381 52.037 0.204 0.000 0.623 107 A CB -0.598 18.559 19.000 0.261 0.000 0.818 107 A HN 0.161 nan 8.150 nan 0.000 0.443 108 I N -0.236 120.356 120.570 0.038 0.000 2.163 108 I HA -0.294 3.877 4.170 0.001 0.000 0.243 108 I C 2.327 178.410 176.117 -0.056 0.000 1.085 108 I CA 1.993 63.285 61.300 -0.013 0.000 1.347 108 I CB -0.448 37.516 38.000 -0.060 0.000 1.044 108 I HN 0.434 nan 8.210 nan 0.000 0.408 109 D N 0.191 120.523 120.400 -0.115 0.000 2.092 109 D HA -0.245 4.396 4.640 0.001 0.000 0.193 109 D C 2.245 178.402 176.300 -0.239 0.000 0.994 109 D CA 1.690 55.559 54.000 -0.219 0.000 0.828 109 D CB -0.000 40.597 40.800 -0.337 0.000 0.963 109 D HN 0.355 nan 8.370 nan 0.000 0.450 110 H N -0.518 118.558 119.070 0.010 0.000 2.363 110 H HA 0.100 4.656 4.556 0.001 0.000 0.301 110 H C 2.083 177.421 175.328 0.018 0.000 1.074 110 H CA 1.211 57.282 56.048 0.038 0.000 1.354 110 H CB -0.333 29.494 29.762 0.108 0.000 1.397 110 H HN 0.261 nan 8.280 nan 0.000 0.516 111 A N 0.769 123.659 122.820 0.117 0.000 1.933 111 A HA -0.150 4.171 4.320 0.001 0.000 0.218 111 A C 2.673 180.270 177.584 0.021 0.000 1.175 111 A CA 1.721 53.797 52.037 0.064 0.000 0.628 111 A CB -0.522 18.512 19.000 0.057 0.000 0.814 111 A HN 0.293 nan 8.150 nan 0.000 0.444 112 S N -0.321 115.372 115.700 -0.011 0.000 2.383 112 S HA -0.130 4.340 4.470 0.001 0.000 0.227 112 S C 1.896 176.474 174.600 -0.036 0.000 1.026 112 S CA 1.540 59.718 58.200 -0.036 0.000 0.981 112 S CB -0.197 62.962 63.200 -0.068 0.000 0.818 112 S HN 0.633 nan 8.310 nan 0.000 0.472 113 K N 0.760 121.136 120.400 -0.040 0.000 2.097 113 K HA -0.035 4.286 4.320 0.001 0.000 0.206 113 K C 1.986 178.581 176.600 -0.009 0.000 1.049 113 K CA 1.060 57.328 56.287 -0.032 0.000 0.933 113 K CB -0.318 32.162 32.500 -0.033 0.000 0.717 113 K HN 0.167 nan 8.250 nan 0.000 0.442 114 V N 1.834 121.752 119.914 0.007 0.000 2.295 114 V HA -0.245 3.876 4.120 0.001 0.000 0.246 114 V C 2.174 178.266 176.094 -0.003 0.000 1.049 114 V CA 1.628 63.931 62.300 0.004 0.000 1.024 114 V CB -0.427 31.403 31.823 0.012 0.000 0.648 114 V HN 0.285 nan 8.190 nan 0.000 0.447 115 L N -0.541 120.680 121.223 -0.003 0.000 2.141 115 L HA -0.163 4.177 4.340 0.001 0.000 0.209 115 L C 2.559 179.422 176.870 -0.013 0.000 1.094 115 L CA 1.461 56.297 54.840 -0.005 0.000 0.763 115 L CB -0.587 41.470 42.059 -0.004 0.000 0.908 115 L HN 0.312 nan 8.230 nan 0.000 0.437 116 K N 0.123 120.511 120.400 -0.019 0.000 2.147 116 K HA -0.105 4.216 4.320 0.001 0.000 0.205 116 K C 1.944 178.531 176.600 -0.022 0.000 1.049 116 K CA 1.191 57.464 56.287 -0.023 0.000 0.936 116 K CB -0.023 32.459 32.500 -0.031 0.000 0.722 116 K HN 0.342 nan 8.250 nan 0.000 0.446 117 I N -0.045 120.512 120.570 -0.022 0.000 2.867 117 I HA -0.065 4.106 4.170 0.001 0.000 0.265 117 I C 0.266 176.372 176.117 -0.019 0.000 1.162 117 I CA 0.433 61.718 61.300 -0.025 0.000 1.471 117 I CB 0.357 38.338 38.000 -0.032 0.000 1.123 117 I HN -0.000 nan 8.210 nan 0.000 0.440 118 D N 1.356 121.748 120.400 -0.013 0.000 2.364 118 D HA 0.119 4.759 4.640 0.001 0.000 0.251 118 D C -0.359 175.939 176.300 -0.004 0.000 1.282 118 D CA -0.494 53.502 54.000 -0.008 0.000 0.927 118 D CB 0.601 41.397 40.800 -0.007 0.000 1.267 118 D HN -0.131 nan 8.370 nan 0.000 0.531 119 K N 2.114 122.512 120.400 -0.004 0.000 2.484 119 K HA 0.071 4.392 4.320 0.001 0.000 0.280 119 K C 0.329 176.930 176.600 0.003 0.000 1.013 119 K CA 0.213 56.499 56.287 -0.001 0.000 1.029 119 K CB 0.213 32.712 32.500 -0.002 0.000 0.902 119 K HN 0.317 nan 8.250 nan 0.000 0.481 120 N N 1.383 120.088 118.700 0.008 0.000 2.800 120 N HA -0.271 4.470 4.740 0.001 0.000 0.250 120 N C -0.928 174.589 175.510 0.013 0.000 1.078 120 N CA 0.862 53.919 53.050 0.012 0.000 0.804 120 N CB -1.786 36.706 38.487 0.008 0.000 1.135 120 N HN 0.774 nan 8.380 nan 0.000 0.565 121 N N 1.290 119.997 118.700 0.013 0.000 2.374 121 N HA -0.021 4.720 4.740 0.001 0.000 0.269 121 N C 1.265 176.793 175.510 0.030 0.000 1.310 121 N CA 0.353 53.412 53.050 0.016 0.000 0.877 121 N CB 0.707 39.202 38.487 0.014 0.000 1.096 121 N HN 0.016 nan 8.380 nan 0.000 0.484 122 V N 5.400 125.331 119.914 0.027 0.000 2.407 122 V HA -0.216 3.905 4.120 0.001 0.000 0.248 122 V C 2.266 178.410 176.094 0.082 0.000 1.055 122 V CA 1.617 63.941 62.300 0.041 0.000 1.049 122 V CB -0.299 31.531 31.823 0.012 0.000 0.662 122 V HN 0.677 nan 8.190 nan 0.000 0.455 123 K N 0.303 120.745 120.400 0.071 0.000 2.057 123 K HA -0.102 4.218 4.320 0.001 0.000 0.207 123 K C 2.313 179.001 176.600 0.146 0.000 1.049 123 K CA 1.459 57.816 56.287 0.115 0.000 0.931 123 K CB -0.387 32.151 32.500 0.064 0.000 0.714 123 K HN 0.475 nan 8.250 nan 0.000 0.440 124 A N 1.333 124.205 122.820 0.086 0.000 1.898 124 A HA -0.103 4.218 4.320 0.001 0.000 0.216 124 A C 2.114 179.743 177.584 0.076 0.000 1.181 124 A CA 1.084 53.163 52.037 0.070 0.000 0.620 124 A CB -0.576 18.448 19.000 0.040 0.000 0.819 124 A HN 0.149 nan 8.150 nan 0.000 0.442 125 L N -1.879 119.394 121.223 0.084 0.000 2.042 125 L HA -0.221 4.120 4.340 0.001 0.000 0.210 125 L C 2.598 179.538 176.870 0.117 0.000 1.076 125 L CA 1.916 56.806 54.840 0.084 0.000 0.749 125 L CB -0.564 41.544 42.059 0.081 0.000 0.893 125 L HN 0.634 nan 8.230 nan 0.000 0.432 126 Y N 1.024 121.350 120.300 0.043 0.000 2.114 126 Y HA -0.276 4.274 4.550 0.001 0.000 0.284 126 Y C 2.493 178.438 175.900 0.075 0.000 1.143 126 Y CA 1.656 59.790 58.100 0.056 0.000 1.135 126 Y CB -0.172 38.318 38.460 0.050 0.000 0.980 126 Y HN -0.008 nan 8.280 nan 0.000 0.499 127 K N -0.361 119.995 120.400 -0.072 0.000 2.097 127 K HA -0.155 4.166 4.320 0.001 0.000 0.205 127 K C 1.961 178.524 176.600 -0.062 0.000 1.050 127 K CA 1.399 57.613 56.287 -0.120 0.000 0.938 127 K CB -0.461 32.068 32.500 0.048 0.000 0.718 127 K HN 0.299 nan 8.250 nan 0.000 0.442 128 L N 1.032 122.248 121.223 -0.012 0.000 2.046 128 L HA -0.078 4.262 4.340 0.001 0.000 0.208 128 L C 2.108 178.969 176.870 -0.015 0.000 1.077 128 L CA 2.050 56.892 54.840 0.004 0.000 0.747 128 L CB -1.042 41.022 42.059 0.010 0.000 0.896 128 L HN 0.191 nan 8.230 nan 0.000 0.432 129 G N -1.036 107.739 108.800 -0.042 0.000 2.446 129 G HA2 -0.212 3.749 3.960 0.001 0.000 0.217 129 G HA3 -0.212 3.749 3.960 0.001 0.000 0.217 129 G C 1.549 176.380 174.900 -0.114 0.000 1.168 129 G CA 1.125 46.198 45.100 -0.045 0.000 0.771 129 G HN 0.336 nan 8.290 nan 0.000 0.551 130 V N 1.550 121.331 119.914 -0.220 0.000 2.287 130 V HA -0.165 3.955 4.120 0.001 0.000 0.248 130 V C 3.326 179.378 176.094 -0.069 0.000 1.053 130 V CA 2.198 64.379 62.300 -0.197 0.000 1.027 130 V CB -0.887 30.804 31.823 -0.220 0.000 0.646 130 V HN 0.493 nan 8.190 nan 0.000 0.447 131 A N -0.023 122.817 122.820 0.034 0.000 1.898 131 A HA -0.197 4.124 4.320 0.001 0.000 0.216 131 A C 2.094 179.735 177.584 0.096 0.000 1.181 131 A CA 1.794 53.918 52.037 0.146 0.000 0.620 131 A CB -0.666 18.477 19.000 0.238 0.000 0.819 131 A HN 0.565 nan 8.150 nan 0.000 0.442 132 N N -0.377 118.385 118.700 0.104 0.000 2.069 132 N HA -0.202 4.539 4.740 0.001 0.000 0.191 132 N C 1.787 177.367 175.510 0.117 0.000 1.031 132 N CA 1.894 55.071 53.050 0.212 0.000 0.852 132 N CB -0.488 38.087 38.487 0.145 0.000 1.018 132 N HN 0.680 nan 8.380 nan 0.000 0.423 133 M N -0.509 119.045 119.600 -0.077 0.000 2.067 133 M HA -0.212 4.268 4.480 0.001 0.000 0.260 133 M C 1.484 177.609 176.300 -0.293 0.000 1.069 133 M CA 1.635 56.798 55.300 -0.228 0.000 1.117 133 M CB -0.217 32.140 32.600 -0.405 0.000 1.334 133 M HN 0.046 nan 8.290 nan 0.000 0.407 134 Y N -0.895 119.215 120.300 -0.318 0.000 2.352 134 Y HA -0.144 4.407 4.550 0.001 0.000 0.292 134 Y C 1.958 177.669 175.900 -0.315 0.000 1.136 134 Y CA 1.250 59.056 58.100 -0.490 0.000 1.227 134 Y CB -0.548 37.229 38.460 -1.138 0.000 0.991 134 Y HN 0.321 nan 8.280 nan 0.000 0.545 135 F N -0.467 119.367 119.950 -0.195 0.000 2.615 135 F HA 0.251 4.779 4.527 0.001 0.000 0.297 135 F C 1.861 177.548 175.800 -0.188 0.000 1.124 135 F CA 1.105 59.076 58.000 -0.048 0.000 1.451 135 F CB 0.095 39.157 39.000 0.103 0.000 1.103 135 F HN 0.076 nan 8.300 nan 0.000 0.569 136 G N -0.760 107.936 108.800 -0.174 0.000 2.184 136 G HA2 -0.252 3.709 3.960 0.001 0.000 0.206 136 G HA3 -0.252 3.709 3.960 0.001 0.000 0.206 136 G C 0.184 174.923 174.900 -0.270 0.000 0.995 136 G CA -0.215 44.709 45.100 -0.293 0.000 0.651 136 G HN 0.143 nan 8.290 nan 0.000 0.511 137 F N 2.293 122.266 119.950 0.037 0.000 2.659 137 F HA 0.462 4.990 4.527 0.001 0.000 0.360 137 F C 1.992 177.784 175.800 -0.014 0.000 1.218 137 F CA -0.353 57.668 58.000 0.035 0.000 1.317 137 F CB -0.124 38.926 39.000 0.084 0.000 1.697 137 F HN 0.094 nan 8.300 nan 0.000 0.637 138 L N -0.201 121.068 121.223 0.078 0.000 2.056 138 L HA -0.147 4.193 4.340 0.001 0.000 0.207 138 L C 2.232 179.114 176.870 0.021 0.000 1.078 138 L CA 1.183 56.026 54.840 0.005 0.000 0.749 138 L CB -0.273 41.757 42.059 -0.048 0.000 0.901 138 L HN 0.335 nan 8.230 nan 0.000 0.433 139 E N 0.351 120.578 120.200 0.046 0.000 2.072 139 E HA -0.212 4.139 4.350 0.001 0.000 0.191 139 E C 2.032 178.661 176.600 0.048 0.000 0.985 139 E CA 1.138 57.559 56.400 0.035 0.000 0.801 139 E CB -0.090 29.631 29.700 0.035 0.000 0.750 139 E HN 0.497 nan 8.360 nan 0.000 0.452 140 E N 1.424 121.670 120.200 0.077 0.000 2.038 140 E HA -0.182 4.169 4.350 0.001 0.000 0.195 140 E C 2.020 178.654 176.600 0.057 0.000 1.000 140 E CA 1.529 57.961 56.400 0.054 0.000 0.803 140 E CB -0.393 29.331 29.700 0.040 0.000 0.750 140 E HN 0.288 nan 8.360 nan 0.000 0.448 141 A N 0.981 123.841 122.820 0.066 0.000 1.908 141 A HA -0.283 4.038 4.320 0.001 0.000 0.218 141 A C 2.098 179.722 177.584 0.066 0.000 1.181 141 A CA 1.961 54.022 52.037 0.041 0.000 0.627 141 A CB -0.529 18.467 19.000 -0.006 0.000 0.818 141 A HN 0.166 nan 8.150 nan 0.000 0.445 142 K N -0.206 120.227 120.400 0.055 0.000 2.063 142 K HA -0.193 4.127 4.320 0.001 0.000 0.208 142 K C 1.927 178.660 176.600 0.222 0.000 1.048 142 K CA 1.682 58.037 56.287 0.112 0.000 0.928 142 K CB -0.184 32.336 32.500 0.032 0.000 0.713 142 K HN 0.635 nan 8.250 nan 0.000 0.442 143 E N 0.319 120.600 120.200 0.134 0.000 2.051 143 E HA -0.183 4.168 4.350 0.001 0.000 0.192 143 E C 1.822 178.521 176.600 0.165 0.000 0.991 143 E CA 1.590 58.071 56.400 0.136 0.000 0.799 143 E CB -0.222 29.518 29.700 0.068 0.000 0.748 143 E HN 0.490 nan 8.360 nan 0.000 0.449 144 N N 0.776 119.550 118.700 0.124 0.000 2.069 144 N HA -0.158 4.583 4.740 0.001 0.000 0.191 144 N C 2.002 177.601 175.510 0.149 0.000 1.031 144 N CA 0.922 54.037 53.050 0.108 0.000 0.852 144 N CB -0.107 38.423 38.487 0.072 0.000 1.018 144 N HN 0.052 nan 8.380 nan 0.000 0.423 145 L N -0.677 120.670 121.223 0.207 0.000 2.131 145 L HA -0.110 4.231 4.340 0.001 0.000 0.206 145 L C 2.233 179.231 176.870 0.214 0.000 1.087 145 L CA 0.750 55.748 54.840 0.264 0.000 0.767 145 L CB -0.404 41.869 42.059 0.355 0.000 0.917 145 L HN 0.243 nan 8.230 nan 0.000 0.441 146 Y N 1.165 121.547 120.300 0.136 0.000 2.181 146 Y HA -0.325 4.225 4.550 0.001 0.000 0.288 146 Y C 2.717 178.577 175.900 -0.067 0.000 1.146 146 Y CA 1.927 59.972 58.100 -0.091 0.000 1.164 146 Y CB -0.010 38.465 38.460 0.025 0.000 0.982 146 Y HN 0.010 nan 8.280 nan 0.000 0.515 147 K N -0.048 120.425 120.400 0.122 0.000 2.026 147 K HA -0.171 4.150 4.320 0.001 0.000 0.208 147 K C 2.270 178.847 176.600 -0.038 0.000 1.048 147 K CA 1.263 57.573 56.287 0.037 0.000 0.929 147 K CB -0.436 32.115 32.500 0.086 0.000 0.713 147 K HN 0.361 nan 8.250 nan 0.000 0.439 148 A N 0.972 123.797 122.820 0.009 0.000 1.902 148 A HA -0.124 4.197 4.320 0.001 0.000 0.217 148 A C 2.327 179.873 177.584 -0.064 0.000 1.181 148 A CA 1.972 54.016 52.037 0.011 0.000 0.623 148 A CB -0.890 18.174 19.000 0.105 0.000 0.818 148 A HN 0.492 nan 8.150 nan 0.000 0.443 149 A N -0.724 122.018 122.820 -0.130 0.000 1.930 149 A HA -0.035 4.286 4.320 0.001 0.000 0.217 149 A C 2.412 179.840 177.584 -0.259 0.000 1.175 149 A CA 1.943 53.853 52.037 -0.211 0.000 0.627 149 A CB -0.782 18.022 19.000 -0.326 0.000 0.815 149 A HN 0.446 nan 8.150 nan 0.000 0.443 150 S N -0.121 115.378 115.700 -0.335 0.000 2.382 150 S HA -0.082 4.389 4.470 0.001 0.000 0.228 150 S C 1.760 176.265 174.600 -0.158 0.000 1.027 150 S CA 1.463 59.487 58.200 -0.292 0.000 0.991 150 S CB -0.384 62.621 63.200 -0.324 0.000 0.823 150 S HN 0.530 nan 8.310 nan 0.000 0.469 151 L N 0.430 121.584 121.223 -0.114 0.000 2.179 151 L HA 0.070 4.411 4.340 0.001 0.000 0.208 151 L C 0.094 176.922 176.870 -0.069 0.000 1.096 151 L CA 0.723 55.520 54.840 -0.071 0.000 0.779 151 L CB -0.227 41.806 42.059 -0.043 0.000 0.922 151 L HN 0.162 nan 8.230 nan 0.000 0.443 152 N N -0.809 117.842 118.700 -0.081 0.000 2.791 152 N HA 0.151 4.891 4.740 0.001 0.000 0.265 152 N C -1.995 173.461 175.510 -0.090 0.000 1.580 152 N CA -1.046 51.959 53.050 -0.076 0.000 0.809 152 N CB 0.834 39.279 38.487 -0.071 0.000 1.178 152 N HN -0.083 nan 8.380 nan 0.000 0.499 153 P HA -0.041 nan 4.420 nan 0.000 0.226 153 P C 0.097 177.349 177.300 -0.080 0.000 1.153 153 P CA 1.093 64.130 63.100 -0.106 0.000 0.777 153 P CB 0.408 32.046 31.700 -0.103 0.000 0.794 154 N N -0.795 117.866 118.700 -0.064 0.000 2.270 154 N HA 0.012 4.753 4.740 0.001 0.000 0.198 154 N C 0.447 175.926 175.510 -0.052 0.000 1.117 154 N CA -0.290 52.730 53.050 -0.050 0.000 0.845 154 N CB -0.105 38.359 38.487 -0.039 0.000 0.980 154 N HN -0.002 nan 8.380 nan 0.000 0.486 155 N N 1.780 120.440 118.700 -0.068 0.000 2.420 155 N HA 0.052 4.793 4.740 0.001 0.000 0.262 155 N C 0.813 176.279 175.510 -0.073 0.000 1.144 155 N CA 0.037 53.038 53.050 -0.082 0.000 0.952 155 N CB 0.849 39.266 38.487 -0.117 0.000 1.081 155 N HN 0.209 nan 8.380 nan 0.000 0.480 156 L N 2.443 123.633 121.223 -0.056 0.000 2.156 156 L HA -0.090 4.250 4.340 0.001 0.000 0.208 156 L C 1.435 178.291 176.870 -0.023 0.000 1.095 156 L CA 0.655 55.480 54.840 -0.026 0.000 0.770 156 L CB -0.167 41.886 42.059 -0.010 0.000 0.914 156 L HN 0.445 nan 8.230 nan 0.000 0.439 157 D N 0.700 121.053 120.400 -0.078 0.000 2.104 157 D HA -0.178 4.463 4.640 0.001 0.000 0.194 157 D C 2.259 178.506 176.300 -0.088 0.000 0.994 157 D CA 1.423 55.363 54.000 -0.099 0.000 0.830 157 D CB -0.109 40.545 40.800 -0.243 0.000 0.959 157 D HN 0.312 nan 8.370 nan 0.000 0.452 158 I N 0.488 120.937 120.570 -0.203 0.000 2.179 158 I HA -0.221 3.950 4.170 0.001 0.000 0.242 158 I C 2.671 178.865 176.117 0.128 0.000 1.088 158 I CA 0.812 62.105 61.300 -0.011 0.000 1.357 158 I CB -0.208 37.754 38.000 -0.064 0.000 1.051 158 I HN -0.083 nan 8.210 nan 0.000 0.409 159 R N 1.190 121.725 120.500 0.057 0.000 2.083 159 R HA -0.205 4.136 4.340 0.001 0.000 0.237 159 R C 2.161 178.556 176.300 0.157 0.000 1.137 159 R CA 2.021 58.179 56.100 0.097 0.000 0.951 159 R CB -0.199 30.125 30.300 0.040 0.000 0.851 159 R HN 0.368 nan 8.270 nan 0.000 0.434 160 N N 0.093 118.865 118.700 0.121 0.000 2.166 160 N HA -0.113 4.628 4.740 0.001 0.000 0.186 160 N C 1.786 177.377 175.510 0.136 0.000 1.019 160 N CA 1.643 54.764 53.050 0.119 0.000 0.856 160 N CB -0.340 38.208 38.487 0.102 0.000 0.993 160 N HN 0.153 nan 8.380 nan 0.000 0.426 161 S N 0.232 116.049 115.700 0.194 0.000 2.368 161 S HA -0.117 4.354 4.470 0.001 0.000 0.224 161 S C 1.764 176.430 174.600 0.111 0.000 1.029 161 S CA 0.494 58.791 58.200 0.162 0.000 0.988 161 S CB -0.377 62.994 63.200 0.284 0.000 0.838 161 S HN 0.431 nan 8.310 nan 0.000 0.462 162 Y N 2.695 123.040 120.300 0.075 0.000 2.128 162 Y HA -0.185 4.366 4.550 0.001 0.000 0.284 162 Y C 2.305 178.227 175.900 0.036 0.000 1.154 162 Y CA 1.701 59.835 58.100 0.057 0.000 1.149 162 Y CB -0.247 38.257 38.460 0.073 0.000 0.976 162 Y HN 0.132 nan 8.280 nan 0.000 0.505 163 E N 0.002 120.242 120.200 0.066 0.000 2.085 163 E HA -0.213 4.137 4.350 0.001 0.000 0.194 163 E C 2.187 178.730 176.600 -0.095 0.000 0.994 163 E CA 1.289 57.677 56.400 -0.020 0.000 0.801 163 E CB -0.701 29.040 29.700 0.069 0.000 0.743 163 E HN 0.486 nan 8.360 nan 0.000 0.453 164 L N 0.756 121.939 121.223 -0.068 0.000 2.056 164 L HA -0.107 4.233 4.340 0.001 0.000 0.207 164 L C 2.526 179.298 176.870 -0.164 0.000 1.078 164 L CA 1.521 56.306 54.840 -0.090 0.000 0.749 164 L CB -0.918 41.097 42.059 -0.073 0.000 0.901 164 L HN 0.175 nan 8.230 nan 0.000 0.433 165 C N -1.381 117.790 119.300 -0.214 0.000 2.413 165 C HA -0.177 4.284 4.460 0.001 0.000 0.276 165 C C 2.726 177.564 174.990 -0.254 0.000 1.236 165 C CA 1.337 60.208 59.018 -0.245 0.000 1.735 165 C CB -0.868 26.726 27.740 -0.243 0.000 2.031 165 C HN 0.485 nan 8.230 nan 0.000 0.474 166 V N 1.926 121.628 119.914 -0.354 0.000 2.407 166 V HA -0.204 3.916 4.120 0.001 0.000 0.248 166 V C 2.577 178.575 176.094 -0.159 0.000 1.055 166 V CA 2.319 64.446 62.300 -0.288 0.000 1.049 166 V CB -0.965 30.637 31.823 -0.367 0.000 0.662 166 V HN 0.673 nan 8.190 nan 0.000 0.455 167 N N 0.687 119.307 118.700 -0.134 0.000 2.043 167 N HA -0.228 4.513 4.740 0.001 0.000 0.193 167 N C 1.926 177.388 175.510 -0.080 0.000 1.037 167 N CA 1.854 54.854 53.050 -0.083 0.000 0.851 167 N CB -0.083 38.367 38.487 -0.062 0.000 1.027 167 N HN 0.492 nan 8.380 nan 0.000 0.422 168 K N 0.236 120.576 120.400 -0.099 0.000 2.063 168 K HA -0.155 4.166 4.320 0.001 0.000 0.208 168 K C 2.076 178.624 176.600 -0.086 0.000 1.048 168 K CA 0.961 57.193 56.287 -0.093 0.000 0.928 168 K CB -0.221 32.206 32.500 -0.123 0.000 0.713 168 K HN 0.117 nan 8.250 nan 0.000 0.442 169 L N 1.916 123.081 121.223 -0.098 0.000 2.056 169 L HA -0.151 4.190 4.340 0.001 0.000 0.207 169 L C 1.816 178.648 176.870 -0.064 0.000 1.078 169 L CA 1.770 56.562 54.840 -0.081 0.000 0.749 169 L CB -0.199 41.807 42.059 -0.088 0.000 0.901 169 L HN 0.016 nan 8.230 nan 0.000 0.433 170 K N -0.584 119.778 120.400 -0.064 0.000 2.057 170 K HA -0.246 4.075 4.320 0.001 0.000 0.207 170 K C 2.023 178.599 176.600 -0.040 0.000 1.049 170 K CA 1.717 57.977 56.287 -0.047 0.000 0.931 170 K CB -0.165 32.309 32.500 -0.043 0.000 0.714 170 K HN 0.471 nan 8.250 nan 0.000 0.440 171 E N 0.970 121.144 120.200 -0.043 0.000 2.051 171 E HA -0.199 4.152 4.350 0.001 0.000 0.192 171 E C 1.974 178.550 176.600 -0.040 0.000 0.991 171 E CA 1.204 57.581 56.400 -0.038 0.000 0.799 171 E CB -0.076 29.602 29.700 -0.037 0.000 0.748 171 E HN 0.295 nan 8.360 nan 0.000 0.449 172 A N 1.058 123.849 122.820 -0.048 0.000 1.908 172 A HA -0.192 4.129 4.320 0.001 0.000 0.218 172 A C 2.181 179.740 177.584 -0.042 0.000 1.181 172 A CA 1.659 53.666 52.037 -0.050 0.000 0.627 172 A CB -0.533 18.431 19.000 -0.061 0.000 0.818 172 A HN 0.210 nan 8.150 nan 0.000 0.445 173 R N -0.012 120.465 120.500 -0.038 0.000 2.189 173 R HA -0.020 4.321 4.340 0.001 0.000 0.223 173 R C 0.569 176.853 176.300 -0.026 0.000 1.092 173 R CA 0.793 56.874 56.100 -0.031 0.000 0.989 173 R CB -0.116 30.166 30.300 -0.029 0.000 0.876 173 R HN 0.499 nan 8.270 nan 0.000 0.457 174 K N 0.000 120.384 120.400 -0.027 0.000 2.780 174 K HA 0.000 4.321 4.320 0.001 0.000 0.191 174 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 174 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543