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 3ghq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNFGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 0.000 176.093 176.300 -0.345 0.000 1.140 1 M CA 0.000 55.076 55.300 -0.373 0.000 0.988 1 M CB 0.000 32.322 32.600 -0.463 0.000 1.302 2 K N 2.502 122.792 120.400 -0.183 0.000 2.402 2 K HA 0.306 4.626 4.320 -0.000 0.000 0.285 2 K C 0.362 176.891 176.600 -0.118 0.000 1.054 2 K CA 0.296 56.503 56.287 -0.132 0.000 1.001 2 K CB 0.708 33.163 32.500 -0.076 0.000 0.946 2 K HN 0.799 nan 8.250 nan 0.000 0.473 3 G N 2.551 111.284 108.800 -0.112 0.000 2.580 3 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.278 3 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.278 3 G C -0.684 174.209 174.900 -0.012 0.000 1.212 3 G CA -0.529 44.535 45.100 -0.060 0.000 0.939 3 G HN 0.705 nan 8.290 nan 0.000 0.513 4 D N -1.294 119.121 120.400 0.024 0.000 2.425 4 D HA 0.207 4.847 4.640 -0.000 0.000 0.247 4 D C 1.660 178.005 176.300 0.076 0.000 1.147 4 D CA 0.147 54.186 54.000 0.064 0.000 0.879 4 D CB 0.815 41.680 40.800 0.108 0.000 1.179 4 D HN 0.153 nan 8.370 nan 0.000 0.456 5 T N 3.156 117.743 114.554 0.054 0.000 2.684 5 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 5 T C 1.675 176.387 174.700 0.020 0.000 1.036 5 T CA 1.261 63.375 62.100 0.024 0.000 1.148 5 T CB -0.146 68.723 68.868 0.002 0.000 0.863 5 T HN 0.461 nan 8.240 nan 0.000 0.436 6 K N 0.557 120.984 120.400 0.045 0.000 2.148 6 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 6 K C 2.153 178.798 176.600 0.074 0.000 1.050 6 K CA 0.636 56.885 56.287 -0.064 0.000 0.942 6 K CB -0.167 32.204 32.500 -0.215 0.000 0.724 6 K HN 0.128 nan 8.250 nan 0.000 0.446 7 V N 1.541 121.628 119.914 0.289 0.000 2.295 7 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 7 V C 2.179 178.388 176.094 0.190 0.000 1.049 7 V CA 1.802 64.299 62.300 0.328 0.000 1.024 7 V CB -0.331 31.643 31.823 0.251 0.000 0.648 7 V HN 0.319 nan 8.190 nan 0.000 0.447 8 I N 0.709 121.342 120.570 0.105 0.000 2.208 8 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 8 I C 2.351 178.476 176.117 0.013 0.000 1.097 8 I CA 1.610 62.944 61.300 0.057 0.000 1.363 8 I CB -0.613 37.403 38.000 0.027 0.000 1.051 8 I HN 0.379 nan 8.210 nan 0.000 0.413 9 N N 0.290 118.962 118.700 -0.046 0.000 2.104 9 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 9 N C 1.816 177.243 175.510 -0.138 0.000 1.024 9 N CA 1.525 54.496 53.050 -0.132 0.000 0.853 9 N CB -0.662 37.687 38.487 -0.229 0.000 1.008 9 N HN 0.345 nan 8.380 nan 0.000 0.424 10 Y N 0.931 121.184 120.300 -0.078 0.000 2.145 10 Y HA -0.081 4.469 4.550 -0.000 0.000 0.286 10 Y C 2.132 177.959 175.900 -0.121 0.000 1.145 10 Y CA 0.663 58.712 58.100 -0.084 0.000 1.148 10 Y CB -0.576 37.861 38.460 -0.039 0.000 0.981 10 Y HN -0.035 nan 8.280 nan 0.000 0.507 11 L N 0.235 121.506 121.223 0.081 0.000 2.042 11 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 11 L C 2.040 178.796 176.870 -0.190 0.000 1.076 11 L CA 1.568 56.373 54.840 -0.059 0.000 0.749 11 L CB -1.237 40.877 42.059 0.093 0.000 0.893 11 L HN 0.271 nan 8.230 nan 0.000 0.432 12 N N -0.436 118.210 118.700 -0.089 0.000 2.188 12 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 12 N C 1.886 177.325 175.510 -0.119 0.000 1.018 12 N CA 0.976 53.972 53.050 -0.090 0.000 0.858 12 N CB 0.016 38.470 38.487 -0.056 0.000 0.989 12 N HN 0.383 nan 8.380 nan 0.000 0.426 13 K N 1.043 121.376 120.400 -0.112 0.000 2.057 13 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 13 K C 2.078 178.603 176.600 -0.125 0.000 1.050 13 K CA 0.730 56.961 56.287 -0.093 0.000 0.935 13 K CB -0.060 32.403 32.500 -0.063 0.000 0.715 13 K HN 0.056 nan 8.250 nan 0.000 0.439 14 L N 0.871 121.958 121.223 -0.227 0.000 2.046 14 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 14 L C 2.503 179.130 176.870 -0.405 0.000 1.077 14 L CA 0.577 55.202 54.840 -0.359 0.000 0.747 14 L CB -0.609 41.071 42.059 -0.632 0.000 0.896 14 L HN 0.273 nan 8.230 nan 0.000 0.432 15 L N 0.631 121.552 121.223 -0.502 0.000 2.081 15 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 15 L C 2.316 179.163 176.870 -0.039 0.000 1.080 15 L CA 2.194 56.935 54.840 -0.165 0.000 0.754 15 L CB -1.192 40.823 42.059 -0.074 0.000 0.893 15 L HN 0.149 nan 8.230 nan 0.000 0.433 16 G N -0.649 108.111 108.800 -0.067 0.000 2.446 16 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 16 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 16 G C 1.436 176.332 174.900 -0.006 0.000 1.168 16 G CA 0.871 45.953 45.100 -0.030 0.000 0.771 16 G HN 0.493 nan 8.290 nan 0.000 0.551 17 N N 0.951 119.648 118.700 -0.006 0.000 2.069 17 N HA -0.084 4.656 4.740 -0.000 0.000 0.191 17 N C 2.152 177.707 175.510 0.075 0.000 1.031 17 N CA 1.243 54.311 53.050 0.031 0.000 0.852 17 N CB -0.291 38.221 38.487 0.041 0.000 1.018 17 N HN 0.324 nan 8.380 nan 0.000 0.423 18 E N 0.598 120.868 120.200 0.116 0.000 2.077 18 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 18 E C 2.040 178.709 176.600 0.116 0.000 0.989 18 E CA 0.424 56.931 56.400 0.178 0.000 0.800 18 E CB -0.365 29.496 29.700 0.268 0.000 0.746 18 E HN 0.196 nan 8.360 nan 0.000 0.452 19 L N 0.707 121.975 121.223 0.075 0.000 2.042 19 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 19 L C 2.541 179.425 176.870 0.023 0.000 1.076 19 L CA 1.113 55.977 54.840 0.040 0.000 0.749 19 L CB -1.336 40.735 42.059 0.020 0.000 0.893 19 L HN -0.028 nan 8.230 nan 0.000 0.432 20 V N -0.264 119.659 119.914 0.016 0.000 2.261 20 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 20 V C 2.726 178.809 176.094 -0.019 0.000 1.047 20 V CA 1.654 63.948 62.300 -0.010 0.000 1.015 20 V CB -1.147 30.666 31.823 -0.017 0.000 0.642 20 V HN 0.498 nan 8.190 nan 0.000 0.446 21 A N -0.348 122.481 122.820 0.014 0.000 1.933 21 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 21 A C 2.194 179.851 177.584 0.121 0.000 1.175 21 A CA 1.920 53.961 52.037 0.008 0.000 0.628 21 A CB -0.589 18.495 19.000 0.139 0.000 0.814 21 A HN 0.508 nan 8.150 nan 0.000 0.444 22 I N 0.053 120.698 120.570 0.125 0.000 2.127 22 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 22 I C 2.358 178.547 176.117 0.119 0.000 1.075 22 I CA 1.908 63.282 61.300 0.123 0.000 1.334 22 I CB -0.482 37.548 38.000 0.050 0.000 1.040 22 I HN 0.481 nan 8.210 nan 0.000 0.405 23 N N -0.189 118.536 118.700 0.042 0.000 2.171 23 N HA -0.244 4.496 4.740 -0.000 0.000 0.184 23 N C 1.876 177.383 175.510 -0.004 0.000 1.021 23 N CA 0.853 53.915 53.050 0.021 0.000 0.854 23 N CB -0.111 38.361 38.487 -0.025 0.000 0.994 23 N HN 0.410 nan 8.380 nan 0.000 0.426 24 Q N 0.083 119.823 119.800 -0.101 0.000 2.119 24 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 24 Q C 1.392 177.201 176.000 -0.318 0.000 0.972 24 Q CA 1.313 56.931 55.803 -0.308 0.000 0.847 24 Q CB 0.014 28.536 28.738 -0.361 0.000 0.903 24 Q HN 0.392 nan 8.270 nan 0.000 0.433 25 Y N -0.662 119.584 120.300 -0.090 0.000 2.200 25 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 25 Y C 1.853 177.768 175.900 0.025 0.000 1.137 25 Y CA 0.994 59.092 58.100 -0.003 0.000 1.163 25 Y CB -0.515 37.947 38.460 0.003 0.000 0.988 25 Y HN 0.198 nan 8.280 nan 0.000 0.518 26 F N -0.436 119.571 119.950 0.095 0.000 2.102 26 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 26 F C 2.403 178.221 175.800 0.031 0.000 1.105 26 F CA 1.304 59.337 58.000 0.056 0.000 1.239 26 F CB -0.522 38.487 39.000 0.016 0.000 0.991 26 F HN -0.027 nan 8.300 nan 0.000 0.474 27 L N -0.504 120.827 121.223 0.180 0.000 2.012 27 L HA -0.331 4.009 4.340 -0.000 0.000 0.210 27 L C 2.466 179.309 176.870 -0.045 0.000 1.073 27 L CA 2.058 56.925 54.840 0.045 0.000 0.748 27 L CB -0.767 41.272 42.059 -0.032 0.000 0.891 27 L HN 0.278 nan 8.230 nan 0.000 0.431 28 H N -1.047 117.948 119.070 -0.124 0.000 2.319 28 H HA -0.210 4.346 4.556 -0.000 0.000 0.297 28 H C 2.275 177.336 175.328 -0.446 0.000 1.097 28 H CA 0.943 56.778 56.048 -0.354 0.000 1.285 28 H CB -0.008 29.651 29.762 -0.172 0.000 1.368 28 H HN 0.545 nan 8.280 nan 0.000 0.495 29 A N 1.466 124.299 122.820 0.022 0.000 1.884 29 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 29 A C 2.268 179.819 177.584 -0.056 0.000 1.197 29 A CA 1.790 53.863 52.037 0.059 0.000 0.637 29 A CB -0.302 18.656 19.000 -0.069 0.000 0.827 29 A HN 0.312 nan 8.150 nan 0.000 0.450 30 R N -1.152 119.250 120.500 -0.164 0.000 2.193 30 R HA 0.115 4.455 4.340 -0.000 0.000 0.213 30 R C 2.091 178.272 176.300 -0.198 0.000 1.055 30 R CA 0.995 57.009 56.100 -0.144 0.000 0.995 30 R CB -0.529 29.716 30.300 -0.092 0.000 0.893 30 R HN 0.633 nan 8.270 nan 0.000 0.459 31 M N -0.271 119.133 119.600 -0.327 0.000 2.099 31 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 31 M C 1.943 177.786 176.300 -0.761 0.000 1.067 31 M CA 1.849 56.777 55.300 -0.619 0.000 1.124 31 M CB -0.408 31.795 32.600 -0.662 0.000 1.353 31 M HN 0.011 nan 8.290 nan 0.000 0.410 32 F N 0.491 120.263 119.950 -0.298 0.000 2.120 32 F HA -0.304 4.223 4.527 -0.000 0.000 0.300 32 F C 2.621 178.397 175.800 -0.040 0.000 1.095 32 F CA 1.228 59.190 58.000 -0.064 0.000 1.249 32 F CB -0.423 38.618 39.000 0.068 0.000 0.995 32 F HN 0.147 nan 8.300 nan 0.000 0.480 33 K N 0.874 121.334 120.400 0.099 0.000 2.026 33 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 33 K C 2.053 178.670 176.600 0.028 0.000 1.048 33 K CA 1.635 57.949 56.287 0.046 0.000 0.929 33 K CB -0.381 32.109 32.500 -0.017 0.000 0.713 33 K HN 0.171 nan 8.250 nan 0.000 0.439 34 N N -0.238 118.432 118.700 -0.051 0.000 2.104 34 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 34 N C 1.540 177.118 175.510 0.114 0.000 1.024 34 N CA 1.224 54.258 53.050 -0.028 0.000 0.853 34 N CB -0.091 38.325 38.487 -0.119 0.000 1.008 34 N HN 0.127 nan 8.380 nan 0.000 0.424 35 F N 0.533 120.538 119.950 0.092 0.000 2.408 35 F HA 0.066 4.593 4.527 -0.000 0.000 0.300 35 F C 2.138 177.985 175.800 0.079 0.000 1.090 35 F CA 1.019 59.079 58.000 0.100 0.000 1.427 35 F CB -0.976 38.122 39.000 0.163 0.000 1.070 35 F HN 0.290 nan 8.300 nan 0.000 0.549 36 G N -0.334 108.609 108.800 0.239 0.000 2.141 36 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.231 36 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.231 36 G C 0.126 175.096 174.900 0.117 0.000 0.984 36 G CA -0.162 45.021 45.100 0.139 0.000 0.660 36 G HN 0.142 nan 8.290 nan 0.000 0.525 37 L N 1.004 122.330 121.223 0.171 0.000 2.480 37 L HA 0.423 4.763 4.340 -0.000 0.000 0.243 37 L C 1.742 178.643 176.870 0.051 0.000 1.315 37 L CA 0.263 55.160 54.840 0.096 0.000 1.231 37 L CB 0.242 42.385 42.059 0.139 0.000 1.444 37 L HN 0.252 nan 8.230 nan 0.000 0.409 38 K N 0.247 120.663 120.400 0.027 0.000 2.127 38 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 38 K C 2.229 178.824 176.600 -0.008 0.000 1.047 38 K CA 1.316 57.608 56.287 0.009 0.000 0.927 38 K CB 0.076 32.571 32.500 -0.008 0.000 0.716 38 K HN 0.253 nan 8.250 nan 0.000 0.450 39 R N -0.025 120.458 120.500 -0.029 0.000 2.090 39 R HA -0.061 4.279 4.340 -0.000 0.000 0.228 39 R C 1.743 178.033 176.300 -0.016 0.000 1.110 39 R CA 0.957 57.038 56.100 -0.032 0.000 0.973 39 R CB -0.192 30.077 30.300 -0.052 0.000 0.869 39 R HN 0.167 nan 8.270 nan 0.000 0.440 40 L N 1.121 122.310 121.223 -0.056 0.000 2.179 40 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 40 L C 2.026 178.949 176.870 0.088 0.000 1.096 40 L CA 1.526 56.306 54.840 -0.099 0.000 0.779 40 L CB -1.209 40.462 42.059 -0.648 0.000 0.922 40 L HN 0.228 nan 8.230 nan 0.000 0.443 41 N N -0.379 118.401 118.700 0.134 0.000 2.120 41 N HA -0.203 4.537 4.740 -0.000 0.000 0.188 41 N C 1.438 176.992 175.510 0.073 0.000 1.024 41 N CA 1.619 54.764 53.050 0.157 0.000 0.852 41 N CB 0.054 38.587 38.487 0.078 0.000 1.003 41 N HN 0.215 nan 8.380 nan 0.000 0.424 42 D N -0.273 120.136 120.400 0.014 0.000 2.097 42 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 42 D C 2.083 178.384 176.300 0.002 0.000 0.989 42 D CA 0.987 54.982 54.000 -0.007 0.000 0.827 42 D CB -0.572 40.201 40.800 -0.046 0.000 0.966 42 D HN 0.145 nan 8.370 nan 0.000 0.456 43 V N 1.557 121.424 119.914 -0.079 0.000 2.295 43 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 43 V C 2.378 178.328 176.094 -0.241 0.000 1.049 43 V CA 1.554 63.696 62.300 -0.263 0.000 1.024 43 V CB -0.342 31.154 31.823 -0.546 0.000 0.648 43 V HN 0.180 nan 8.190 nan 0.000 0.447 44 E N -0.807 119.354 120.200 -0.066 0.000 2.106 44 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 44 E C 2.061 178.611 176.600 -0.084 0.000 0.984 44 E CA 1.469 57.859 56.400 -0.017 0.000 0.806 44 E CB -0.298 29.607 29.700 0.341 0.000 0.750 44 E HN 0.769 nan 8.360 nan 0.000 0.458 45 Y N 1.406 121.625 120.300 -0.135 0.000 2.097 45 Y HA -0.322 4.228 4.550 -0.000 0.000 0.282 45 Y C 2.553 178.372 175.900 -0.134 0.000 1.152 45 Y CA 2.422 60.416 58.100 -0.177 0.000 1.136 45 Y CB -0.544 37.810 38.460 -0.176 0.000 0.975 45 Y HN 0.154 nan 8.280 nan 0.000 0.498 46 H N -0.101 118.903 119.070 -0.111 0.000 2.353 46 H HA -0.188 4.368 4.556 -0.000 0.000 0.298 46 H C 2.040 177.150 175.328 -0.364 0.000 1.103 46 H CA 2.463 58.389 56.048 -0.204 0.000 1.293 46 H CB -0.191 29.470 29.762 -0.169 0.000 1.372 46 H HN 0.541 nan 8.280 nan 0.000 0.501 47 E N -0.921 118.966 120.200 -0.522 0.000 2.158 47 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 47 E C 2.406 178.576 176.600 -0.716 0.000 0.982 47 E CA 0.717 56.627 56.400 -0.817 0.000 0.823 47 E CB -0.036 28.923 29.700 -1.235 0.000 0.766 47 E HN 0.352 nan 8.360 nan 0.000 0.468 48 S N 0.338 115.740 115.700 -0.497 0.000 2.359 48 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 48 S C 1.861 176.309 174.600 -0.253 0.000 1.035 48 S CA 0.935 59.013 58.200 -0.203 0.000 1.018 48 S CB -0.126 63.066 63.200 -0.012 0.000 0.876 48 S HN 0.177 nan 8.310 nan 0.000 0.448 49 I N 1.835 122.157 120.570 -0.412 0.000 2.208 49 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 49 I C 2.179 178.084 176.117 -0.352 0.000 1.097 49 I CA 1.485 62.566 61.300 -0.365 0.000 1.363 49 I CB -1.709 36.048 38.000 -0.405 0.000 1.051 49 I HN 0.322 nan 8.210 nan 0.000 0.413 50 D N 0.567 120.690 120.400 -0.462 0.000 2.117 50 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 50 D C 2.088 178.064 176.300 -0.540 0.000 0.987 50 D CA 1.066 54.779 54.000 -0.478 0.000 0.829 50 D CB 0.168 40.730 40.800 -0.397 0.000 0.961 50 D HN 0.221 nan 8.370 nan 0.000 0.460 51 E N -0.364 119.661 120.200 -0.292 0.000 2.208 51 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 51 E C 2.148 178.716 176.600 -0.053 0.000 0.988 51 E CA 0.460 56.808 56.400 -0.087 0.000 0.828 51 E CB -0.223 29.555 29.700 0.130 0.000 0.763 51 E HN 0.494 nan 8.360 nan 0.000 0.478 52 M N 0.574 120.112 119.600 -0.104 0.000 2.086 52 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 52 M C 2.153 178.414 176.300 -0.064 0.000 1.067 52 M CA 1.430 56.691 55.300 -0.065 0.000 1.116 52 M CB -0.240 32.307 32.600 -0.089 0.000 1.348 52 M HN -0.049 nan 8.290 nan 0.000 0.407 53 K N -0.486 119.830 120.400 -0.141 0.000 2.063 53 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 53 K C 1.691 178.279 176.600 -0.021 0.000 1.048 53 K CA 1.632 57.854 56.287 -0.109 0.000 0.928 53 K CB -0.474 31.926 32.500 -0.166 0.000 0.713 53 K HN 0.592 nan 8.250 nan 0.000 0.442 54 H N 0.057 119.098 119.070 -0.048 0.000 2.326 54 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 54 H C 2.283 177.577 175.328 -0.057 0.000 1.081 54 H CA 0.689 56.678 56.048 -0.099 0.000 1.334 54 H CB -0.002 29.765 29.762 0.008 0.000 1.385 54 H HN 0.271 nan 8.280 nan 0.000 0.504 55 A N 1.120 124.072 122.820 0.219 0.000 1.883 55 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 55 A C 2.047 179.722 177.584 0.151 0.000 1.186 55 A CA 2.079 54.260 52.037 0.240 0.000 0.624 55 A CB -0.555 18.536 19.000 0.151 0.000 0.822 55 A HN 0.424 nan 8.150 nan 0.000 0.444 56 D N -0.608 119.833 120.400 0.069 0.000 2.104 56 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 56 D C 2.162 178.479 176.300 0.028 0.000 0.994 56 D CA 1.503 55.526 54.000 0.039 0.000 0.830 56 D CB -0.235 40.569 40.800 0.008 0.000 0.959 56 D HN 0.473 nan 8.370 nan 0.000 0.452 57 R N -1.255 119.228 120.500 -0.028 0.000 2.081 57 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 57 R C 2.460 178.729 176.300 -0.052 0.000 1.131 57 R CA 1.192 57.239 56.100 -0.088 0.000 0.960 57 R CB -0.421 29.770 30.300 -0.183 0.000 0.856 57 R HN 0.327 nan 8.270 nan 0.000 0.436 58 Y N 0.753 121.093 120.300 0.066 0.000 2.145 58 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 58 Y C 2.167 178.105 175.900 0.063 0.000 1.145 58 Y CA 0.964 59.102 58.100 0.064 0.000 1.148 58 Y CB -0.446 38.051 38.460 0.062 0.000 0.981 58 Y HN -0.018 nan 8.280 nan 0.000 0.507 59 I N -0.104 120.592 120.570 0.211 0.000 2.226 59 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 59 I C 2.168 178.354 176.117 0.116 0.000 1.100 59 I CA 1.573 62.955 61.300 0.136 0.000 1.374 59 I CB -0.340 37.718 38.000 0.097 0.000 1.057 59 I HN 0.280 nan 8.210 nan 0.000 0.413 60 E N 0.101 120.361 120.200 0.100 0.000 2.107 60 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 60 E C 2.209 178.895 176.600 0.143 0.000 0.982 60 E CA 0.719 57.174 56.400 0.093 0.000 0.809 60 E CB -0.028 29.701 29.700 0.048 0.000 0.756 60 E HN 0.231 nan 8.360 nan 0.000 0.459 61 R N 1.297 121.889 120.500 0.154 0.000 2.066 61 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 61 R C 2.072 178.504 176.300 0.219 0.000 1.131 61 R CA 1.106 57.335 56.100 0.214 0.000 0.955 61 R CB -0.464 29.949 30.300 0.189 0.000 0.851 61 R HN 0.116 nan 8.270 nan 0.000 0.432 62 I N 0.132 120.804 120.570 0.171 0.000 2.163 62 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 62 I C 1.682 177.856 176.117 0.095 0.000 1.085 62 I CA 0.842 62.214 61.300 0.119 0.000 1.347 62 I CB -0.306 37.753 38.000 0.099 0.000 1.044 62 I HN 0.168 nan 8.210 nan 0.000 0.408 63 L N -0.119 121.172 121.223 0.114 0.000 2.046 63 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 63 L C 2.328 179.277 176.870 0.131 0.000 1.077 63 L CA 1.826 56.726 54.840 0.100 0.000 0.747 63 L CB -1.336 40.785 42.059 0.102 0.000 0.896 63 L HN 0.219 nan 8.230 nan 0.000 0.432 64 F N 0.211 120.181 119.950 0.034 0.000 2.102 64 F HA -0.183 4.344 4.527 0.000 0.000 0.298 64 F C 2.048 177.866 175.800 0.030 0.000 1.105 64 F CA 1.439 59.457 58.000 0.029 0.000 1.239 64 F CB -0.401 38.617 39.000 0.030 0.000 0.991 64 F HN -0.004 nan 8.300 nan 0.000 0.474 65 L N 0.397 121.501 121.223 -0.198 0.000 2.610 65 L HA -0.011 4.329 4.340 -0.000 0.000 0.232 65 L C 0.426 177.194 176.870 -0.170 0.000 1.149 65 L CA 0.849 55.519 54.840 -0.283 0.000 0.872 65 L CB -0.894 41.113 42.059 -0.087 0.000 0.992 65 L HN 0.252 nan 8.230 nan 0.000 0.447 66 E N -1.022 119.113 120.200 -0.108 0.000 2.957 66 E HA -0.152 4.198 4.350 -0.000 0.000 0.287 66 E C 0.658 177.239 176.600 -0.031 0.000 0.976 66 E CA 0.230 56.593 56.400 -0.062 0.000 0.907 66 E CB -1.695 27.954 29.700 -0.085 0.000 1.456 66 E HN 0.621 nan 8.360 nan 0.000 0.421 67 G N -0.131 108.663 108.800 -0.011 0.000 2.557 67 G HA2 0.600 4.560 3.960 -0.000 0.000 0.302 67 G HA3 0.600 4.560 3.960 -0.000 0.000 0.302 67 G C -0.703 174.202 174.900 0.009 0.000 1.311 67 G CA -0.782 44.317 45.100 -0.001 0.000 1.030 67 G HN -0.021 nan 8.290 nan 0.000 0.509 68 L N 1.673 122.899 121.223 0.005 0.000 2.283 68 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 68 L C -2.032 174.844 176.870 0.011 0.000 1.033 68 L CA -2.291 52.553 54.840 0.007 0.000 0.848 68 L CB 1.006 43.064 42.059 -0.002 0.000 1.226 68 L HN 0.205 nan 8.230 nan 0.000 0.429 69 P HA 0.074 nan 4.420 nan 0.000 0.268 69 P C -0.423 176.885 177.300 0.012 0.000 1.204 69 P CA -0.045 63.071 63.100 0.027 0.000 0.768 69 P CB 0.473 32.200 31.700 0.043 0.000 0.842 70 N N 3.168 121.870 118.700 0.003 0.000 2.546 70 N HA 0.176 4.916 4.740 -0.000 0.000 0.238 70 N C -0.438 175.070 175.510 -0.003 0.000 0.984 70 N CA -0.228 52.819 53.050 -0.006 0.000 0.935 70 N CB -0.002 38.474 38.487 -0.018 0.000 1.122 70 N HN 0.131 nan 8.380 nan 0.000 0.510 71 L N 2.682 123.905 121.223 -0.000 0.000 2.769 71 L HA 0.288 4.628 4.340 -0.000 0.000 0.240 71 L C 1.782 178.648 176.870 -0.007 0.000 1.163 71 L CA 0.122 54.962 54.840 0.000 0.000 0.962 71 L CB 0.350 42.412 42.059 0.005 0.000 1.258 71 L HN 0.520 nan 8.230 nan 0.000 0.513 72 Q N -0.047 119.747 119.800 -0.010 0.000 2.165 72 Q HA 0.043 4.383 4.340 -0.000 0.000 0.197 72 Q C -0.030 175.961 176.000 -0.015 0.000 0.952 72 Q CA 0.993 56.788 55.803 -0.013 0.000 0.848 72 Q CB 0.479 29.210 28.738 -0.013 0.000 0.931 72 Q HN 0.273 nan 8.270 nan 0.000 0.470 73 D N 0.794 121.183 120.400 -0.017 0.000 2.264 73 D HA 0.272 4.912 4.640 -0.000 0.000 0.250 73 D C -0.993 175.296 176.300 -0.018 0.000 1.113 73 D CA -0.210 53.778 54.000 -0.019 0.000 0.871 73 D CB 1.468 42.254 40.800 -0.023 0.000 1.167 73 D HN 0.124 nan 8.370 nan 0.000 0.447 74 L N 2.141 123.353 121.223 -0.018 0.000 2.349 74 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 74 L C 0.562 177.421 176.870 -0.019 0.000 0.996 74 L CA -0.367 54.462 54.840 -0.018 0.000 0.825 74 L CB 1.661 43.709 42.059 -0.019 0.000 1.243 74 L HN 0.417 nan 8.230 nan 0.000 0.412 75 G N 2.895 111.684 108.800 -0.018 0.000 2.583 75 G HA2 0.091 4.051 3.960 -0.000 0.000 0.275 75 G HA3 0.091 4.051 3.960 -0.000 0.000 0.275 75 G C -0.494 174.395 174.900 -0.019 0.000 1.342 75 G CA -0.624 44.465 45.100 -0.018 0.000 1.030 75 G HN 0.623 nan 8.290 nan 0.000 0.520 76 K N -0.164 120.226 120.400 -0.017 0.000 2.383 76 K HA 0.156 4.476 4.320 -0.000 0.000 0.286 76 K C -0.482 176.103 176.600 -0.025 0.000 1.051 76 K CA -0.497 55.780 56.287 -0.018 0.000 0.974 76 K CB 0.339 32.832 32.500 -0.012 0.000 0.968 76 K HN 0.049 nan 8.250 nan 0.000 0.475 77 L N 3.805 125.009 121.223 -0.032 0.000 2.380 77 L HA 0.108 4.448 4.340 -0.000 0.000 0.273 77 L C 0.230 177.081 176.870 -0.031 0.000 1.138 77 L CA 0.359 55.170 54.840 -0.048 0.000 0.832 77 L CB 0.539 42.564 42.059 -0.057 0.000 1.124 77 L HN 0.541 nan 8.230 nan 0.000 0.454 78 N N 3.370 122.052 118.700 -0.029 0.000 2.524 78 N HA 0.298 5.038 4.740 -0.000 0.000 0.261 78 N C 0.238 175.775 175.510 0.046 0.000 0.998 78 N CA -0.405 52.650 53.050 0.009 0.000 0.915 78 N CB 0.755 39.254 38.487 0.019 0.000 1.187 78 N HN 0.347 nan 8.380 nan 0.000 0.507 79 I N 1.390 121.999 120.570 0.065 0.000 2.499 79 I HA 0.329 4.499 4.170 -0.000 0.000 0.243 79 I C 1.415 177.675 176.117 0.239 0.000 1.085 79 I CA 1.207 62.601 61.300 0.157 0.000 1.422 79 I CB -1.713 36.327 38.000 0.067 0.000 1.165 79 I HN 0.719 nan 8.210 nan 0.000 0.440 80 G N 1.174 110.045 108.800 0.119 0.000 2.758 80 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.686 80 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.686 80 G C 0.149 175.102 174.900 0.088 0.000 1.389 80 G CA 0.015 45.168 45.100 0.088 0.000 0.845 80 G HN 0.370 nan 8.290 nan 0.000 0.572 81 E N -0.242 120.008 120.200 0.082 0.000 2.364 81 E HA 0.197 4.547 4.350 -0.000 0.000 0.203 81 E C 0.564 177.259 176.600 0.158 0.000 0.888 81 E CA 0.727 57.197 56.400 0.117 0.000 0.989 81 E CB 0.392 30.143 29.700 0.086 0.000 0.985 81 E HN 0.815 nan 8.360 nan 0.000 0.499 82 D N -1.013 119.447 120.400 0.099 0.000 2.340 82 D HA 0.185 4.825 4.640 -0.000 0.000 0.243 82 D C 1.003 177.388 176.300 0.142 0.000 0.988 82 D CA -0.759 53.292 54.000 0.086 0.000 0.959 82 D CB 1.510 42.316 40.800 0.010 0.000 1.226 82 D HN -0.282 nan 8.370 nan 0.000 0.509 83 V N 0.244 120.280 119.914 0.203 0.000 2.231 83 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 83 V C 2.362 178.544 176.094 0.146 0.000 1.058 83 V CA 2.426 64.916 62.300 0.316 0.000 1.022 83 V CB -0.837 31.150 31.823 0.274 0.000 0.640 83 V HN 0.773 nan 8.190 nan 0.000 0.445 84 E N -0.310 119.907 120.200 0.029 0.000 2.038 84 E HA -0.318 4.032 4.350 -0.000 0.000 0.195 84 E C 2.335 178.934 176.600 -0.002 0.000 1.000 84 E CA 1.867 58.247 56.400 -0.034 0.000 0.803 84 E CB -0.152 29.508 29.700 -0.068 0.000 0.750 84 E HN 0.722 nan 8.360 nan 0.000 0.448 85 E N -0.050 120.157 120.200 0.013 0.000 2.118 85 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 85 E C 2.265 178.873 176.600 0.013 0.000 0.992 85 E CA 1.933 58.343 56.400 0.017 0.000 0.804 85 E CB -0.081 29.634 29.700 0.025 0.000 0.741 85 E HN 0.395 nan 8.360 nan 0.000 0.458 86 M N -0.759 118.828 119.600 -0.022 0.000 2.200 86 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 86 M C 1.937 178.193 176.300 -0.073 0.000 1.066 86 M CA 0.856 56.031 55.300 -0.208 0.000 1.127 86 M CB -0.327 31.843 32.600 -0.717 0.000 1.379 86 M HN 0.064 nan 8.290 nan 0.000 0.420 87 L N 0.997 122.260 121.223 0.066 0.000 2.046 87 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 87 L C 2.796 179.725 176.870 0.097 0.000 1.077 87 L CA 1.795 56.715 54.840 0.134 0.000 0.747 87 L CB -1.205 40.897 42.059 0.072 0.000 0.896 87 L HN 0.356 nan 8.230 nan 0.000 0.432 88 R N -1.446 119.083 120.500 0.048 0.000 2.096 88 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 88 R C 2.582 178.918 176.300 0.059 0.000 1.127 88 R CA 1.386 57.508 56.100 0.038 0.000 0.968 88 R CB -0.161 30.147 30.300 0.014 0.000 0.861 88 R HN 0.305 nan 8.270 nan 0.000 0.440 89 S N 0.327 116.072 115.700 0.076 0.000 2.368 89 S HA -0.131 4.339 4.470 -0.000 0.000 0.224 89 S C 1.233 175.879 174.600 0.078 0.000 1.029 89 S CA 1.473 59.724 58.200 0.086 0.000 0.988 89 S CB -0.160 63.118 63.200 0.131 0.000 0.838 89 S HN 0.310 nan 8.310 nan 0.000 0.462 90 D N 1.197 121.664 120.400 0.112 0.000 2.117 90 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 90 D C 1.920 178.269 176.300 0.081 0.000 0.987 90 D CA 0.924 54.941 54.000 0.029 0.000 0.829 90 D CB -0.579 40.300 40.800 0.133 0.000 0.961 90 D HN 0.367 nan 8.370 nan 0.000 0.460 91 L N 1.168 122.467 121.223 0.127 0.000 2.012 91 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 91 L C 2.157 179.080 176.870 0.088 0.000 1.073 91 L CA 2.040 56.955 54.840 0.124 0.000 0.748 91 L CB -0.926 41.192 42.059 0.098 0.000 0.891 91 L HN -0.014 nan 8.230 nan 0.000 0.431 92 A N -0.712 122.145 122.820 0.062 0.000 1.940 92 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 92 A C 2.258 179.868 177.584 0.044 0.000 1.176 92 A CA 2.045 54.110 52.037 0.046 0.000 0.631 92 A CB -1.030 17.991 19.000 0.034 0.000 0.814 92 A HN 0.525 nan 8.150 nan 0.000 0.446 93 L N -0.544 120.699 121.223 0.034 0.000 2.109 93 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 93 L C 2.154 179.058 176.870 0.058 0.000 1.086 93 L CA 2.563 57.416 54.840 0.021 0.000 0.760 93 L CB -0.488 41.550 42.059 -0.034 0.000 0.910 93 L HN 0.439 nan 8.230 nan 0.000 0.437 94 E N -0.880 119.377 120.200 0.094 0.000 2.072 94 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 94 E C 2.028 178.701 176.600 0.121 0.000 0.982 94 E CA 0.938 57.432 56.400 0.156 0.000 0.803 94 E CB -0.228 29.611 29.700 0.231 0.000 0.755 94 E HN 0.309 nan 8.360 nan 0.000 0.453 95 L N 1.256 122.536 121.223 0.095 0.000 2.046 95 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 95 L C 1.674 178.579 176.870 0.058 0.000 1.077 95 L CA 1.788 56.671 54.840 0.072 0.000 0.747 95 L CB -0.822 41.273 42.059 0.060 0.000 0.896 95 L HN 0.186 nan 8.230 nan 0.000 0.432 96 D N -0.977 119.455 120.400 0.052 0.000 2.178 96 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 96 D C 2.109 178.437 176.300 0.047 0.000 0.974 96 D CA 1.307 55.332 54.000 0.042 0.000 0.841 96 D CB -0.135 40.684 40.800 0.032 0.000 0.953 96 D HN 0.393 nan 8.370 nan 0.000 0.478 97 G N 0.752 109.589 108.800 0.062 0.000 2.403 97 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 97 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 97 G C 1.716 176.654 174.900 0.064 0.000 1.154 97 G CA 0.947 46.089 45.100 0.070 0.000 0.784 97 G HN 0.359 nan 8.290 nan 0.000 0.538 98 A N 0.667 123.526 122.820 0.066 0.000 1.933 98 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 98 A C 2.183 179.788 177.584 0.035 0.000 1.175 98 A CA 2.094 54.161 52.037 0.050 0.000 0.628 98 A CB -0.392 18.640 19.000 0.053 0.000 0.814 98 A HN 0.389 nan 8.150 nan 0.000 0.444 99 K N 0.019 120.441 120.400 0.037 0.000 2.009 99 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 99 K C 1.791 178.408 176.600 0.028 0.000 1.049 99 K CA 1.936 58.241 56.287 0.030 0.000 0.929 99 K CB -0.314 32.205 32.500 0.032 0.000 0.714 99 K HN 0.689 nan 8.250 nan 0.000 0.440 100 N N 0.342 119.064 118.700 0.037 0.000 2.166 100 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 100 N C 1.876 177.392 175.510 0.011 0.000 1.019 100 N CA 0.865 53.944 53.050 0.048 0.000 0.856 100 N CB -0.053 38.470 38.487 0.059 0.000 0.993 100 N HN 0.097 nan 8.380 nan 0.000 0.426 101 L N 1.008 122.237 121.223 0.010 0.000 2.017 101 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 101 L C 2.488 179.335 176.870 -0.039 0.000 1.073 101 L CA 1.244 56.081 54.840 -0.005 0.000 0.745 101 L CB -0.195 41.876 42.059 0.020 0.000 0.894 101 L HN 0.146 nan 8.230 nan 0.000 0.432 102 R N -0.507 119.979 120.500 -0.022 0.000 2.091 102 R HA -0.230 4.110 4.340 -0.000 0.000 0.238 102 R C 2.231 178.497 176.300 -0.057 0.000 1.136 102 R CA 1.758 57.842 56.100 -0.027 0.000 0.959 102 R CB -0.320 29.976 30.300 -0.006 0.000 0.856 102 R HN 0.409 nan 8.270 nan 0.000 0.437 103 E N 0.368 120.528 120.200 -0.067 0.000 2.047 103 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 103 E C 1.954 178.362 176.600 -0.320 0.000 0.987 103 E CA 1.118 57.456 56.400 -0.103 0.000 0.799 103 E CB -0.019 29.675 29.700 -0.011 0.000 0.752 103 E HN 0.371 nan 8.360 nan 0.000 0.449 104 A N 1.023 123.547 122.820 -0.495 0.000 1.902 104 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 104 A C 2.139 179.529 177.584 -0.324 0.000 1.181 104 A CA 1.170 52.733 52.037 -0.790 0.000 0.623 104 A CB -0.590 18.110 19.000 -0.501 0.000 0.818 104 A HN 0.308 nan 8.150 nan 0.000 0.443 105 I N -0.282 120.187 120.570 -0.167 0.000 2.226 105 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 105 I C 2.682 178.752 176.117 -0.078 0.000 1.100 105 I CA 1.181 62.431 61.300 -0.083 0.000 1.374 105 I CB -0.547 37.426 38.000 -0.045 0.000 1.057 105 I HN 0.400 nan 8.210 nan 0.000 0.413 106 G N -0.276 108.478 108.800 -0.075 0.000 2.422 106 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.218 106 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.218 106 G C 1.624 176.490 174.900 -0.056 0.000 1.146 106 G CA 0.717 45.788 45.100 -0.048 0.000 0.769 106 G HN 0.386 nan 8.290 nan 0.000 0.547 107 Y N 1.820 122.020 120.300 -0.166 0.000 2.184 107 Y HA 0.199 4.749 4.550 -0.000 0.000 0.290 107 Y C 2.889 178.723 175.900 -0.109 0.000 1.129 107 Y CA 1.093 59.124 58.100 -0.116 0.000 1.144 107 Y CB -0.397 38.005 38.460 -0.097 0.000 0.995 107 Y HN 0.233 nan 8.280 nan 0.000 0.513 108 A N 0.054 122.760 122.820 -0.190 0.000 1.917 108 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 108 A C 1.922 179.283 177.584 -0.370 0.000 1.182 108 A CA 2.254 54.152 52.037 -0.232 0.000 0.633 108 A CB -1.258 17.692 19.000 -0.083 0.000 0.819 108 A HN 0.650 nan 8.150 nan 0.000 0.448 109 D N -0.234 119.994 120.400 -0.286 0.000 2.123 109 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 109 D C 2.194 178.218 176.300 -0.460 0.000 0.992 109 D CA 1.984 55.806 54.000 -0.296 0.000 0.833 109 D CB 0.012 40.757 40.800 -0.092 0.000 0.954 109 D HN 0.527 nan 8.370 nan 0.000 0.455 110 S N -0.644 114.806 115.700 -0.416 0.000 2.489 110 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 110 S C 1.818 176.166 174.600 -0.420 0.000 0.995 110 S CA 0.707 58.675 58.200 -0.387 0.000 0.934 110 S CB 0.013 63.066 63.200 -0.244 0.000 0.771 110 S HN 0.275 nan 8.310 nan 0.000 0.522 111 V N -2.437 117.169 119.914 -0.513 0.000 3.444 111 V HA 0.441 4.561 4.120 -0.000 0.000 0.308 111 V C 0.348 176.340 176.094 -0.170 0.000 1.371 111 V CA -0.078 62.056 62.300 -0.276 0.000 1.141 111 V CB -1.882 29.745 31.823 -0.325 0.000 1.037 111 V HN 0.510 nan 8.190 nan 0.000 0.433 112 H N -0.878 117.863 119.070 -0.548 0.000 3.109 112 H HA -0.149 4.407 4.556 -0.000 0.000 0.245 112 H C 0.499 175.350 175.328 -0.795 0.000 1.187 112 H CA 1.110 56.628 56.048 -0.882 0.000 1.136 112 H CB -1.866 27.695 29.762 -0.335 0.000 1.243 112 H HN 0.635 nan 8.280 nan 0.000 0.328 113 D N 0.279 120.403 120.400 -0.461 0.000 2.608 113 D HA 0.038 4.678 4.640 -0.000 0.000 0.224 113 D C 0.676 176.871 176.300 -0.177 0.000 1.123 113 D CA -0.030 53.844 54.000 -0.210 0.000 1.030 113 D CB -0.433 40.315 40.800 -0.086 0.000 1.093 113 D HN 0.387 nan 8.370 nan 0.000 0.497 114 Y N 0.596 120.914 120.300 0.030 0.000 2.293 114 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 114 Y C 2.359 178.272 175.900 0.022 0.000 1.137 114 Y CA 0.765 58.872 58.100 0.013 0.000 1.202 114 Y CB -0.514 37.956 38.460 0.016 0.000 0.990 114 Y HN 0.299 nan 8.280 nan 0.000 0.537 115 V N -1.608 118.410 119.914 0.173 0.000 2.453 115 V HA -0.175 3.945 4.120 -0.000 0.000 0.247 115 V C 2.015 178.165 176.094 0.092 0.000 1.048 115 V CA 2.190 64.561 62.300 0.118 0.000 1.049 115 V CB -0.602 31.281 31.823 0.101 0.000 0.672 115 V HN 0.335 nan 8.190 nan 0.000 0.457 116 S N 0.371 116.129 115.700 0.097 0.000 2.370 116 S HA -0.238 4.232 4.470 -0.000 0.000 0.226 116 S C 2.014 176.656 174.600 0.069 0.000 1.033 116 S CA 2.192 60.448 58.200 0.093 0.000 1.011 116 S CB -0.566 62.695 63.200 0.102 0.000 0.852 116 S HN 0.762 nan 8.310 nan 0.000 0.457 117 R N 1.166 121.700 120.500 0.056 0.000 2.073 117 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 117 R C 1.990 178.316 176.300 0.043 0.000 1.134 117 R CA 1.960 58.087 56.100 0.044 0.000 0.952 117 R CB -0.476 29.859 30.300 0.058 0.000 0.850 117 R HN 0.339 nan 8.270 nan 0.000 0.433 118 D N 0.026 120.459 120.400 0.056 0.000 2.104 118 D HA -0.247 4.393 4.640 -0.000 0.000 0.194 118 D C 2.062 178.366 176.300 0.005 0.000 0.994 118 D CA 1.855 55.874 54.000 0.032 0.000 0.830 118 D CB -0.079 40.744 40.800 0.039 0.000 0.959 118 D HN 0.282 nan 8.370 nan 0.000 0.452 119 M N -0.484 119.118 119.600 0.003 0.000 2.082 119 M HA -0.232 4.248 4.480 -0.000 0.000 0.258 119 M C 1.970 178.235 176.300 -0.057 0.000 1.069 119 M CA 1.558 56.837 55.300 -0.035 0.000 1.102 119 M CB -0.147 32.432 32.600 -0.035 0.000 1.336 119 M HN 0.132 nan 8.290 nan 0.000 0.404 120 M N -0.120 119.475 119.600 -0.008 0.000 2.229 120 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 120 M C 2.023 178.307 176.300 -0.027 0.000 1.063 120 M CA 1.423 56.726 55.300 0.005 0.000 1.114 120 M CB -0.452 32.184 32.600 0.059 0.000 1.387 120 M HN 0.353 nan 8.290 nan 0.000 0.420 121 I N 0.129 120.687 120.570 -0.020 0.000 2.315 121 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 121 I C 2.206 178.298 176.117 -0.041 0.000 1.117 121 I CA 1.327 62.613 61.300 -0.023 0.000 1.404 121 I CB -0.306 37.688 38.000 -0.010 0.000 1.071 121 I HN 0.320 nan 8.210 nan 0.000 0.419 122 E N 0.805 120.974 120.200 -0.051 0.000 2.077 122 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 122 E C 2.302 178.841 176.600 -0.101 0.000 0.989 122 E CA 1.315 57.681 56.400 -0.058 0.000 0.800 122 E CB -0.077 29.594 29.700 -0.048 0.000 0.746 122 E HN 0.481 nan 8.360 nan 0.000 0.452 123 I N 0.730 121.191 120.570 -0.183 0.000 2.226 123 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 123 I C 2.447 178.422 176.117 -0.238 0.000 1.100 123 I CA 0.473 61.544 61.300 -0.382 0.000 1.374 123 I CB -0.130 37.555 38.000 -0.524 0.000 1.057 123 I HN 0.142 nan 8.210 nan 0.000 0.413 124 L N 1.148 122.298 121.223 -0.121 0.000 2.012 124 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 124 L C 2.637 179.473 176.870 -0.056 0.000 1.073 124 L CA 1.837 56.640 54.840 -0.062 0.000 0.748 124 L CB -0.718 41.323 42.059 -0.029 0.000 0.891 124 L HN 0.112 nan 8.230 nan 0.000 0.431 125 R N -0.602 119.867 120.500 -0.052 0.000 2.096 125 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 125 R C 1.908 178.173 176.300 -0.058 0.000 1.139 125 R CA 2.072 58.150 56.100 -0.037 0.000 0.952 125 R CB -0.374 29.911 30.300 -0.025 0.000 0.854 125 R HN 0.439 nan 8.270 nan 0.000 0.436 126 D N 0.242 120.593 120.400 -0.082 0.000 2.144 126 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 126 D C 1.844 177.930 176.300 -0.356 0.000 0.984 126 D CA 1.082 54.998 54.000 -0.140 0.000 0.834 126 D CB -0.142 40.673 40.800 0.026 0.000 0.955 126 D HN 0.315 nan 8.370 nan 0.000 0.465 127 E N 0.819 120.889 120.200 -0.217 0.000 2.072 127 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 127 E C 2.023 178.596 176.600 -0.044 0.000 0.985 127 E CA 0.526 56.836 56.400 -0.150 0.000 0.801 127 E CB -0.250 29.463 29.700 0.021 0.000 0.750 127 E HN 0.485 nan 8.360 nan 0.000 0.452 128 E N 0.273 120.460 120.200 -0.021 0.000 2.118 128 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 128 E C 2.093 178.730 176.600 0.061 0.000 0.992 128 E CA 0.921 57.341 56.400 0.033 0.000 0.804 128 E CB -0.247 29.467 29.700 0.023 0.000 0.741 128 E HN 0.312 nan 8.360 nan 0.000 0.458 129 G N 0.208 109.019 108.800 0.018 0.000 2.446 129 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 129 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 129 G C 1.047 176.085 174.900 0.229 0.000 1.168 129 G CA 1.310 46.461 45.100 0.085 0.000 0.771 129 G HN 0.389 nan 8.290 nan 0.000 0.551 130 H N 0.099 119.283 119.070 0.189 0.000 2.321 130 H HA 0.002 4.558 4.556 -0.000 0.000 0.300 130 H C 2.671 178.190 175.328 0.318 0.000 1.087 130 H CA 0.823 57.028 56.048 0.260 0.000 1.319 130 H CB -0.022 29.896 29.762 0.260 0.000 1.379 130 H HN 0.304 nan 8.280 nan 0.000 0.501 131 I N 0.741 121.522 120.570 0.351 0.000 2.163 131 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 131 I C 2.441 178.686 176.117 0.213 0.000 1.085 131 I CA 1.370 62.820 61.300 0.249 0.000 1.347 131 I CB -0.213 37.886 38.000 0.166 0.000 1.044 131 I HN 0.287 nan 8.210 nan 0.000 0.408 132 D N 0.046 120.566 120.400 0.200 0.000 2.116 132 D HA -0.277 4.363 4.640 -0.000 0.000 0.193 132 D C 1.893 178.310 176.300 0.196 0.000 0.998 132 D CA 1.456 55.555 54.000 0.166 0.000 0.836 132 D CB -0.251 40.643 40.800 0.157 0.000 0.951 132 D HN 0.430 nan 8.370 nan 0.000 0.449 133 W N 0.418 121.787 121.300 0.114 0.000 2.354 133 W HA -0.157 4.503 4.660 0.000 0.000 0.315 133 W C 2.058 178.643 176.519 0.109 0.000 1.206 133 W CA 0.812 58.222 57.345 0.109 0.000 1.290 133 W CB -0.528 29.007 29.460 0.126 0.000 1.152 133 W HN -0.023 nan 8.180 nan 0.000 0.489 134 L N 1.148 122.487 121.223 0.192 0.000 2.012 134 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 134 L C 2.307 179.101 176.870 -0.128 0.000 1.073 134 L CA 2.147 56.977 54.840 -0.016 0.000 0.748 134 L CB -1.709 40.481 42.059 0.218 0.000 0.891 134 L HN 0.171 nan 8.230 nan 0.000 0.431 135 E N -1.323 118.858 120.200 -0.031 0.000 2.085 135 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 135 E C 1.962 178.495 176.600 -0.111 0.000 0.994 135 E CA 1.823 58.194 56.400 -0.048 0.000 0.801 135 E CB -0.126 29.574 29.700 0.001 0.000 0.743 135 E HN 0.495 nan 8.360 nan 0.000 0.453 136 T N 1.355 115.828 114.554 -0.136 0.000 2.708 136 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 136 T C 1.606 176.169 174.700 -0.228 0.000 1.037 136 T CA 1.099 63.107 62.100 -0.153 0.000 1.146 136 T CB -0.167 68.625 68.868 -0.127 0.000 0.865 136 T HN 0.102 nan 8.240 nan 0.000 0.435 137 E N 1.221 121.175 120.200 -0.410 0.000 2.058 137 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 137 E C 2.341 178.727 176.600 -0.357 0.000 0.997 137 E CA 0.847 57.008 56.400 -0.399 0.000 0.801 137 E CB -0.562 28.740 29.700 -0.664 0.000 0.746 137 E HN 0.466 nan 8.360 nan 0.000 0.450 138 L N 1.146 122.189 121.223 -0.300 0.000 2.083 138 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 138 L C 2.008 178.754 176.870 -0.206 0.000 1.083 138 L CA 1.075 55.763 54.840 -0.253 0.000 0.752 138 L CB -0.324 41.639 42.059 -0.159 0.000 0.899 138 L HN -0.001 nan 8.230 nan 0.000 0.433 139 D N 0.011 120.318 120.400 -0.154 0.000 2.149 139 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 139 D C 2.414 178.651 176.300 -0.105 0.000 0.972 139 D CA 0.976 54.911 54.000 -0.108 0.000 0.835 139 D CB -0.105 40.652 40.800 -0.072 0.000 0.966 139 D HN 0.251 nan 8.370 nan 0.000 0.476 140 L N 0.612 121.769 121.223 -0.110 0.000 2.042 140 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 140 L C 2.511 179.334 176.870 -0.079 0.000 1.076 140 L CA 0.783 55.597 54.840 -0.044 0.000 0.749 140 L CB -0.331 41.763 42.059 0.058 0.000 0.893 140 L HN 0.025 nan 8.230 nan 0.000 0.432 141 I N -0.776 119.622 120.570 -0.288 0.000 2.208 141 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 141 I C 2.708 178.733 176.117 -0.152 0.000 1.097 141 I CA 1.152 62.244 61.300 -0.347 0.000 1.363 141 I CB -0.335 37.334 38.000 -0.550 0.000 1.051 141 I HN 0.388 nan 8.210 nan 0.000 0.413 142 Q N 0.879 120.602 119.800 -0.128 0.000 2.079 142 Q HA -0.152 4.188 4.340 -0.000 0.000 0.200 142 Q C 2.175 178.147 176.000 -0.047 0.000 0.974 142 Q CA 1.414 57.171 55.803 -0.077 0.000 0.840 142 Q CB -0.293 28.404 28.738 -0.069 0.000 0.898 142 Q HN 0.544 nan 8.270 nan 0.000 0.430 143 K N 0.515 120.891 120.400 -0.041 0.000 2.062 143 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 143 K C 2.123 178.719 176.600 -0.007 0.000 1.051 143 K CA 1.347 57.622 56.287 -0.020 0.000 0.941 143 K CB -0.070 32.420 32.500 -0.017 0.000 0.719 143 K HN 0.295 nan 8.250 nan 0.000 0.440 144 M N -1.189 118.415 119.600 0.006 0.000 2.441 144 M HA 0.242 4.722 4.480 -0.000 0.000 0.244 144 M C 0.286 176.600 176.300 0.025 0.000 1.122 144 M CA 0.518 55.832 55.300 0.023 0.000 1.041 144 M CB 0.747 33.375 32.600 0.046 0.000 1.438 144 M HN 0.061 nan 8.290 nan 0.000 0.484 145 G N 1.851 110.658 108.800 0.011 0.000 2.705 145 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.686 145 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.686 145 G C -0.345 174.576 174.900 0.034 0.000 1.285 145 G CA -0.277 44.827 45.100 0.007 0.000 0.800 145 G HN 0.370 nan 8.290 nan 0.000 0.611 146 L N 0.723 121.954 121.223 0.014 0.000 2.012 146 L HA -0.051 4.289 4.340 -0.000 0.000 0.210 146 L C 2.859 179.777 176.870 0.079 0.000 1.073 146 L CA 3.156 58.019 54.840 0.038 0.000 0.748 146 L CB -0.787 41.271 42.059 -0.001 0.000 0.891 146 L HN 0.805 nan 8.230 nan 0.000 0.431 147 Q N -0.538 119.286 119.800 0.039 0.000 2.030 147 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 147 Q C 2.105 178.125 176.000 0.033 0.000 0.986 147 Q CA 2.196 58.016 55.803 0.028 0.000 0.843 147 Q CB -0.397 28.347 28.738 0.010 0.000 0.904 147 Q HN 0.695 nan 8.270 nan 0.000 0.420 148 N N -0.489 118.234 118.700 0.038 0.000 2.166 148 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 148 N C 1.693 177.226 175.510 0.037 0.000 1.019 148 N CA 0.764 53.830 53.050 0.028 0.000 0.856 148 N CB -0.122 38.382 38.487 0.028 0.000 0.993 148 N HN 0.221 nan 8.380 nan 0.000 0.426 149 Y N 1.617 121.895 120.300 -0.037 0.000 2.145 149 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 149 Y C 2.010 177.884 175.900 -0.044 0.000 1.145 149 Y CA 1.173 59.245 58.100 -0.046 0.000 1.148 149 Y CB -0.298 38.128 38.460 -0.058 0.000 0.981 149 Y HN -0.040 nan 8.280 nan 0.000 0.507 150 L N 0.938 122.187 121.223 0.043 0.000 1.989 150 L HA -0.280 4.060 4.340 -0.000 0.000 0.211 150 L C 2.647 179.457 176.870 -0.101 0.000 1.071 150 L CA 2.196 57.016 54.840 -0.033 0.000 0.749 150 L CB -1.698 40.379 42.059 0.030 0.000 0.890 150 L HN 0.427 nan 8.230 nan 0.000 0.431 151 Q N -0.683 119.077 119.800 -0.066 0.000 2.152 151 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 151 Q C 1.893 177.831 176.000 -0.102 0.000 0.985 151 Q CA 1.904 57.669 55.803 -0.063 0.000 0.863 151 Q CB -0.034 28.681 28.738 -0.039 0.000 0.904 151 Q HN 0.509 nan 8.270 nan 0.000 0.422 152 A N -0.014 122.709 122.820 -0.163 0.000 2.209 152 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 152 A C 1.451 178.901 177.584 -0.224 0.000 1.158 152 A CA 0.651 52.575 52.037 -0.188 0.000 0.742 152 A CB 0.066 18.933 19.000 -0.222 0.000 0.790 152 A HN 0.384 nan 8.150 nan 0.000 0.472 153 Q N -0.908 118.742 119.800 -0.250 0.000 2.282 153 Q HA 0.296 4.636 4.340 -0.000 0.000 0.206 153 Q C 1.504 177.443 176.000 -0.101 0.000 0.878 153 Q CA 0.058 55.737 55.803 -0.208 0.000 0.944 153 Q CB -0.085 28.491 28.738 -0.270 0.000 1.100 153 Q HN 0.728 nan 8.270 nan 0.000 0.509 154 I N 1.309 121.833 120.570 -0.077 0.000 2.202 154 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 154 I C 0.810 176.909 176.117 -0.030 0.000 1.091 154 I CA 1.104 62.383 61.300 -0.036 0.000 1.368 154 I CB 0.206 38.189 38.000 -0.028 0.000 1.058 154 I HN 0.126 nan 8.210 nan 0.000 0.410 155 R N 2.056 122.533 120.500 -0.039 0.000 2.532 155 R HA 0.352 4.692 4.340 -0.000 0.000 0.295 155 R C -0.456 175.823 176.300 -0.036 0.000 0.968 155 R CA -0.698 55.383 56.100 -0.032 0.000 0.916 155 R CB 0.710 30.993 30.300 -0.028 0.000 1.124 155 R HN 0.106 nan 8.270 nan 0.000 0.463 156 E N 1.966 122.147 120.200 -0.032 0.000 2.418 156 E HA -0.028 4.322 4.350 -0.000 0.000 0.261 156 E C -0.805 175.775 176.600 -0.033 0.000 1.070 156 E CA -0.384 55.995 56.400 -0.035 0.000 0.931 156 E CB 0.804 30.481 29.700 -0.038 0.000 0.954 156 E HN 0.607 nan 8.360 nan 0.000 0.439 157 E N 1.402 121.582 120.200 -0.034 0.000 2.194 157 E HA 0.190 4.540 4.350 -0.000 0.000 0.284 157 E C 0.182 176.762 176.600 -0.033 0.000 1.035 157 E CA -0.404 55.979 56.400 -0.029 0.000 0.836 157 E CB 0.844 30.532 29.700 -0.020 0.000 1.070 157 E HN 0.612 nan 8.360 nan 0.000 0.401 158 G N 0.000 108.783 108.800 -0.028 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.084 45.100 -0.028 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925