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 2b48_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XPMAAVKQAL REAGDEFELR DATA SEQUENCE YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSFGGAL DATA SEQUENCE CVESVDKEMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT FVELYGNNAA 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 S N 0.990 116.702 115.700 0.019 0.000 2.404 2 S HA -0.147 4.323 4.470 -0.000 0.000 0.216 2 S C 1.206 175.824 174.600 0.029 0.000 1.039 2 S CA 1.937 60.148 58.200 0.018 0.000 1.062 2 S CB -0.362 62.846 63.200 0.013 0.000 1.046 2 S HN 0.614 nan 8.310 nan 0.000 0.415 3 Q N 0.082 119.900 119.800 0.030 0.000 2.647 3 Q HA 0.421 4.761 4.340 -0.000 0.000 0.400 3 Q C -0.463 175.563 176.000 0.043 0.000 0.959 3 Q CA -0.277 55.548 55.803 0.037 0.000 1.079 3 Q CB 0.212 28.967 28.738 0.029 0.000 1.351 3 Q HN 0.321 nan 8.270 nan 0.000 0.411 4 S N -0.243 115.490 115.700 0.055 0.000 2.917 4 S HA 0.115 4.585 4.470 -0.000 0.000 0.269 4 S C 0.972 175.628 174.600 0.093 0.000 1.072 4 S CA -0.192 58.046 58.200 0.063 0.000 0.967 4 S CB 0.187 63.419 63.200 0.055 0.000 0.906 4 S HN 0.507 nan 8.310 nan 0.000 0.463 5 N N 1.448 120.209 118.700 0.102 0.000 2.305 5 N HA 0.024 4.764 4.740 -0.000 0.000 0.179 5 N C 1.768 177.372 175.510 0.158 0.000 1.019 5 N CA 0.507 53.647 53.050 0.150 0.000 0.869 5 N CB 0.005 38.564 38.487 0.121 0.000 1.000 5 N HN 0.060 nan 8.380 nan 0.000 0.431 6 R N 2.286 122.852 120.500 0.110 0.000 2.103 6 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 6 R C 1.803 178.172 176.300 0.116 0.000 1.142 6 R CA 1.637 57.798 56.100 0.102 0.000 0.960 6 R CB -0.422 29.918 30.300 0.066 0.000 0.858 6 R HN 0.304 nan 8.270 nan 0.000 0.439 7 E N -0.854 119.407 120.200 0.101 0.000 2.274 7 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 7 E C 1.570 178.242 176.600 0.120 0.000 0.996 7 E CA 0.707 57.163 56.400 0.093 0.000 0.840 7 E CB -0.015 29.724 29.700 0.066 0.000 0.772 7 E HN 0.296 nan 8.360 nan 0.000 0.491 8 L N -0.005 121.315 121.223 0.161 0.000 2.007 8 L HA -0.126 4.214 4.340 -0.000 0.000 0.205 8 L C 2.337 179.382 176.870 0.291 0.000 1.073 8 L CA 1.171 56.129 54.840 0.196 0.000 0.744 8 L CB -0.692 41.517 42.059 0.252 0.000 0.898 8 L HN 0.028 nan 8.230 nan 0.000 0.435 9 V N -1.148 118.997 119.914 0.387 0.000 2.252 9 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 9 V C 2.535 178.822 176.094 0.321 0.000 1.056 9 V CA 1.898 64.462 62.300 0.440 0.000 1.022 9 V CB -0.834 31.174 31.823 0.309 0.000 0.641 9 V HN 0.401 nan 8.190 nan 0.000 0.445 10 V N 0.408 120.451 119.914 0.215 0.000 2.250 10 V HA -0.397 3.723 4.120 -0.000 0.000 0.250 10 V C 2.276 178.469 176.094 0.164 0.000 1.060 10 V CA 3.109 65.506 62.300 0.162 0.000 1.030 10 V CB -0.557 31.332 31.823 0.111 0.000 0.643 10 V HN 0.819 nan 8.190 nan 0.000 0.445 11 D N -1.283 119.207 120.400 0.151 0.000 2.087 11 D HA -0.267 4.373 4.640 -0.000 0.000 0.192 11 D C 1.947 178.345 176.300 0.165 0.000 0.993 11 D CA 2.125 56.191 54.000 0.110 0.000 0.828 11 D CB -0.407 40.433 40.800 0.066 0.000 0.968 11 D HN 0.508 nan 8.370 nan 0.000 0.448 12 F N 0.569 120.570 119.950 0.084 0.000 2.126 12 F HA -0.082 4.445 4.527 -0.000 0.000 0.299 12 F C 2.049 177.960 175.800 0.185 0.000 1.096 12 F CA 1.184 59.256 58.000 0.120 0.000 1.255 12 F CB -0.238 38.822 39.000 0.099 0.000 0.997 12 F HN 0.043 nan 8.300 nan 0.000 0.479 13 L N -1.081 120.409 121.223 0.446 0.000 2.141 13 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 13 L C 2.476 179.445 176.870 0.164 0.000 1.094 13 L CA 1.225 56.248 54.840 0.305 0.000 0.763 13 L CB -0.658 41.547 42.059 0.244 0.000 0.908 13 L HN 0.124 nan 8.230 nan 0.000 0.437 14 S N -0.923 114.859 115.700 0.137 0.000 2.329 14 S HA -0.234 4.236 4.470 -0.000 0.000 0.215 14 S C 1.810 176.436 174.600 0.043 0.000 1.031 14 S CA 1.114 59.365 58.200 0.085 0.000 0.985 14 S CB -0.491 62.726 63.200 0.028 0.000 0.917 14 S HN 0.431 nan 8.310 nan 0.000 0.441 15 Y N 2.478 122.701 120.300 -0.128 0.000 2.181 15 Y HA -0.263 4.287 4.550 -0.000 0.000 0.284 15 Y C 2.123 177.903 175.900 -0.199 0.000 1.179 15 Y CA 2.003 59.988 58.100 -0.191 0.000 1.179 15 Y CB -0.167 38.139 38.460 -0.256 0.000 0.973 15 Y HN 0.037 nan 8.280 nan 0.000 0.519 16 K N 0.276 120.555 120.400 -0.202 0.000 2.296 16 K HA 0.081 4.401 4.320 -0.000 0.000 0.200 16 K C 1.681 178.220 176.600 -0.103 0.000 1.048 16 K CA 0.906 57.041 56.287 -0.254 0.000 0.966 16 K CB -0.285 32.106 32.500 -0.182 0.000 0.754 16 K HN 0.484 nan 8.250 nan 0.000 0.466 17 L N -0.001 121.224 121.223 0.004 0.000 2.558 17 L HA 0.038 4.378 4.340 -0.000 0.000 0.225 17 L C 1.858 178.803 176.870 0.126 0.000 1.128 17 L CA 0.324 55.242 54.840 0.130 0.000 0.868 17 L CB -0.112 42.061 42.059 0.189 0.000 1.006 17 L HN 0.202 nan 8.230 nan 0.000 0.454 18 S N -0.374 115.314 115.700 -0.020 0.000 2.310 18 S HA -0.154 4.316 4.470 -0.000 0.000 0.176 18 S C 1.548 176.036 174.600 -0.187 0.000 1.002 18 S CA 0.994 59.166 58.200 -0.046 0.000 1.105 18 S CB -0.003 63.100 63.200 -0.161 0.000 0.852 18 S HN 0.355 nan 8.310 nan 0.000 0.475 19 Q N 0.472 120.054 119.800 -0.364 0.000 2.483 19 Q HA -0.282 4.058 4.340 -0.000 0.000 0.229 19 Q C -0.084 175.756 176.000 -0.267 0.000 1.113 19 Q CA 2.495 58.076 55.803 -0.369 0.000 1.004 19 Q CB -0.419 28.035 28.738 -0.473 0.000 1.033 19 Q HN 0.351 nan 8.270 nan 0.000 0.534 20 K N 0.284 120.521 120.400 -0.272 0.000 2.518 20 K HA 0.306 4.626 4.320 -0.000 0.000 0.244 20 K C -0.658 175.507 176.600 -0.726 0.000 1.232 20 K CA 0.580 56.637 56.287 -0.382 0.000 1.189 20 K CB 0.261 32.607 32.500 -0.257 0.000 1.737 20 K HN 0.466 nan 8.250 nan 0.000 0.333 21 G N 1.944 110.466 108.800 -0.463 0.000 2.465 21 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.310 21 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.310 21 G C -0.616 173.972 174.900 -0.520 0.000 0.299 21 G CA 0.768 45.634 45.100 -0.390 0.000 1.113 21 G HN 0.327 nan 8.290 nan 0.000 0.469 22 Y N 0.445 120.749 120.300 0.007 0.000 3.175 22 Y HA 0.722 5.272 4.550 -0.000 0.000 0.294 22 Y C 0.937 176.792 175.900 -0.076 0.000 1.750 22 Y CA -0.604 57.475 58.100 -0.034 0.000 1.054 22 Y CB 0.432 38.879 38.460 -0.023 0.000 1.465 22 Y HN 0.402 nan 8.280 nan 0.000 0.535 23 S N -0.828 114.914 115.700 0.070 0.000 2.397 23 S HA 0.627 5.097 4.470 -0.000 0.000 0.261 23 S C -1.475 173.130 174.600 0.008 0.000 1.187 23 S CA 0.428 58.486 58.200 -0.236 0.000 1.023 23 S CB 0.367 63.433 63.200 -0.222 0.000 1.103 23 S HN 0.630 nan 8.310 nan 0.000 0.474 83 M N 0.045 119.639 119.600 -0.011 0.000 7.319 83 M HA -0.339 4.141 4.480 -0.000 0.000 0.137 83 M C 1.523 177.812 176.300 -0.018 0.000 0.480 83 M CA 3.139 58.435 55.300 -0.007 0.000 1.311 83 M CB -2.058 30.543 32.600 0.001 0.000 0.421 83 M HN 0.226 nan 8.290 nan 0.000 0.254 84 A N -0.147 122.661 122.820 -0.021 0.000 2.032 84 A HA 0.220 4.540 4.320 -0.000 0.000 0.221 84 A C 2.286 179.842 177.584 -0.046 0.000 1.165 84 A CA 3.952 55.970 52.037 -0.033 0.000 0.645 84 A CB -1.263 17.718 19.000 -0.031 0.000 0.807 84 A HN 1.410 nan 8.150 nan 0.000 0.453 85 A N -0.604 122.190 122.820 -0.042 0.000 1.858 85 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 85 A C 2.208 179.754 177.584 -0.062 0.000 1.190 85 A CA 1.722 53.728 52.037 -0.052 0.000 0.617 85 A CB -1.148 17.825 19.000 -0.044 0.000 0.827 85 A HN 0.429 nan 8.150 nan 0.000 0.443 86 V N 0.343 120.225 119.914 -0.052 0.000 2.278 86 V HA -0.385 3.735 4.120 -0.000 0.000 0.251 86 V C 2.552 178.603 176.094 -0.072 0.000 1.062 86 V CA 2.672 64.938 62.300 -0.057 0.000 1.038 86 V CB -0.734 31.073 31.823 -0.027 0.000 0.646 86 V HN 0.595 nan 8.190 nan 0.000 0.447 87 K N -0.828 119.533 120.400 -0.065 0.000 2.020 87 K HA -0.301 4.019 4.320 -0.000 0.000 0.212 87 K C 2.274 178.792 176.600 -0.135 0.000 1.050 87 K CA 2.079 58.315 56.287 -0.084 0.000 0.929 87 K CB -0.290 32.169 32.500 -0.069 0.000 0.714 87 K HN 0.356 nan 8.250 nan 0.000 0.443 88 Q N 0.763 120.479 119.800 -0.140 0.000 2.002 88 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 88 Q C 1.954 177.864 176.000 -0.150 0.000 0.988 88 Q CA 2.201 57.898 55.803 -0.176 0.000 0.843 88 Q CB -0.562 28.096 28.738 -0.134 0.000 0.908 88 Q HN 0.325 nan 8.270 nan 0.000 0.420 89 A N 0.091 122.844 122.820 -0.112 0.000 1.971 89 A HA -0.231 4.089 4.320 -0.000 0.000 0.222 89 A C 2.047 179.579 177.584 -0.088 0.000 1.182 89 A CA 1.863 53.842 52.037 -0.096 0.000 0.649 89 A CB -0.948 17.992 19.000 -0.101 0.000 0.818 89 A HN 0.486 nan 8.150 nan 0.000 0.458 90 L N -0.944 120.219 121.223 -0.101 0.000 2.179 90 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 90 L C 2.394 179.270 176.870 0.010 0.000 1.096 90 L CA 1.624 56.414 54.840 -0.082 0.000 0.779 90 L CB -0.459 41.485 42.059 -0.192 0.000 0.922 90 L HN 0.338 nan 8.230 nan 0.000 0.443 91 R N -0.250 120.185 120.500 -0.109 0.000 2.082 91 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 91 R C 2.108 178.365 176.300 -0.072 0.000 1.136 91 R CA 2.026 57.975 56.100 -0.253 0.000 0.935 91 R CB -0.410 29.455 30.300 -0.724 0.000 0.842 91 R HN 0.508 nan 8.270 nan 0.000 0.430 92 E N 0.445 120.600 120.200 -0.076 0.000 2.048 92 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 92 E C 2.024 178.674 176.600 0.083 0.000 1.021 92 E CA 1.484 57.886 56.400 0.004 0.000 0.825 92 E CB -0.341 29.348 29.700 -0.019 0.000 0.756 92 E HN 0.393 nan 8.360 nan 0.000 0.454 93 A N 1.423 124.293 122.820 0.083 0.000 2.076 93 A HA -0.111 4.209 4.320 -0.000 0.000 0.220 93 A C 2.375 180.109 177.584 0.251 0.000 1.160 93 A CA 1.703 53.825 52.037 0.142 0.000 0.653 93 A CB -1.026 18.032 19.000 0.096 0.000 0.801 93 A HN 0.369 nan 8.150 nan 0.000 0.455 94 G N -0.174 108.801 108.800 0.292 0.000 2.404 94 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 94 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 94 G C 1.165 176.299 174.900 0.389 0.000 1.174 94 G CA 1.067 46.451 45.100 0.474 0.000 0.780 94 G HN 0.492 nan 8.290 nan 0.000 0.537 95 D N 0.370 120.928 120.400 0.264 0.000 2.097 95 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 95 D C 2.171 178.593 176.300 0.203 0.000 0.984 95 D CA 0.995 55.119 54.000 0.207 0.000 0.826 95 D CB -0.369 40.523 40.800 0.155 0.000 0.973 95 D HN 0.472 nan 8.370 nan 0.000 0.460 96 E N -0.403 119.911 120.200 0.190 0.000 2.171 96 E HA -0.215 4.135 4.350 -0.000 0.000 0.197 96 E C 1.856 178.596 176.600 0.232 0.000 0.997 96 E CA 0.768 57.267 56.400 0.167 0.000 0.810 96 E CB -0.103 29.684 29.700 0.145 0.000 0.738 96 E HN 0.187 nan 8.360 nan 0.000 0.467 97 F N 1.328 121.388 119.950 0.183 0.000 2.179 97 F HA 0.018 4.545 4.527 -0.000 0.000 0.292 97 F C 1.873 177.875 175.800 0.337 0.000 1.089 97 F CA 1.306 59.464 58.000 0.263 0.000 1.295 97 F CB 0.039 39.247 39.000 0.347 0.000 1.041 97 F HN -0.038 nan 8.300 nan 0.000 0.487 98 E N 0.219 120.681 120.200 0.437 0.000 2.153 98 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 98 E C 2.001 178.712 176.600 0.185 0.000 0.988 98 E CA 1.178 57.797 56.400 0.365 0.000 0.811 98 E CB -0.344 29.506 29.700 0.251 0.000 0.746 98 E HN 0.391 nan 8.360 nan 0.000 0.466 99 L N 1.471 122.757 121.223 0.106 0.000 1.961 99 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 99 L C 2.428 179.256 176.870 -0.071 0.000 1.075 99 L CA 1.839 56.696 54.840 0.028 0.000 0.749 99 L CB -0.451 41.623 42.059 0.025 0.000 0.890 99 L HN -0.109 nan 8.230 nan 0.000 0.433 100 R N -1.510 118.881 120.500 -0.182 0.000 2.153 100 R HA -0.233 4.107 4.340 -0.000 0.000 0.252 100 R C -0.066 175.829 176.300 -0.675 0.000 1.158 100 R CA 1.686 57.515 56.100 -0.451 0.000 0.975 100 R CB -0.295 29.641 30.300 -0.606 0.000 0.871 100 R HN 0.443 nan 8.270 nan 0.000 0.450 101 Y N 0.805 120.994 120.300 -0.185 0.000 2.944 101 Y HA 0.218 4.768 4.550 -0.000 0.000 0.335 101 Y C -0.053 175.823 175.900 -0.040 0.000 1.075 101 Y CA -1.068 56.907 58.100 -0.210 0.000 1.240 101 Y CB 1.002 39.164 38.460 -0.498 0.000 1.167 101 Y HN 0.035 nan 8.280 nan 0.000 0.555 102 R N -0.613 119.939 120.500 0.087 0.000 2.541 102 R HA 0.127 4.467 4.340 -0.000 0.000 0.245 102 R C 0.409 176.779 176.300 0.116 0.000 1.154 102 R CA 0.097 56.266 56.100 0.116 0.000 1.179 102 R CB -0.639 29.694 30.300 0.055 0.000 1.189 102 R HN 0.250 nan 8.270 nan 0.000 0.526 103 R N 1.166 121.727 120.500 0.101 0.000 2.526 103 R HA 0.116 4.456 4.340 -0.000 0.000 0.223 103 R C 0.378 176.742 176.300 0.107 0.000 1.250 103 R CA 0.545 56.679 56.100 0.056 0.000 1.227 103 R CB -0.384 29.900 30.300 -0.028 0.000 1.109 103 R HN 0.514 nan 8.270 nan 0.000 0.499 104 A N 0.056 122.984 122.820 0.180 0.000 2.985 104 A HA -0.283 4.037 4.320 -0.000 0.000 0.276 104 A C 0.503 178.282 177.584 0.324 0.000 1.270 104 A CA 1.274 53.434 52.037 0.205 0.000 0.982 104 A CB -1.961 17.110 19.000 0.118 0.000 0.977 104 A HN 0.625 nan 8.150 nan 0.000 0.682 105 F N -1.656 118.325 119.950 0.051 0.000 3.097 105 F HA -0.305 4.222 4.527 -0.000 0.000 0.278 105 F C 1.579 177.410 175.800 0.052 0.000 0.917 105 F CA 1.017 59.054 58.000 0.062 0.000 0.962 105 F CB -2.378 36.661 39.000 0.065 0.000 0.964 105 F HN 0.376 nan 8.300 nan 0.000 0.668 106 S N -0.751 115.043 115.700 0.157 0.000 2.423 106 S HA -0.276 4.194 4.470 -0.000 0.000 0.238 106 S C 1.817 176.474 174.600 0.094 0.000 1.028 106 S CA 1.395 59.659 58.200 0.106 0.000 1.000 106 S CB -0.175 63.066 63.200 0.068 0.000 0.797 106 S HN 0.580 nan 8.310 nan 0.000 0.487 107 D N 0.989 121.438 120.400 0.081 0.000 2.160 107 D HA -0.125 4.515 4.640 -0.000 0.000 0.189 107 D C 1.420 177.787 176.300 0.113 0.000 1.003 107 D CA 1.166 55.213 54.000 0.078 0.000 0.846 107 D CB -0.075 40.763 40.800 0.064 0.000 0.949 107 D HN 0.286 nan 8.370 nan 0.000 0.446 108 L N 0.491 121.805 121.223 0.152 0.000 2.640 108 L HA 0.055 4.395 4.340 -0.000 0.000 0.230 108 L C 1.473 178.409 176.870 0.110 0.000 1.123 108 L CA 0.472 55.394 54.840 0.137 0.000 0.900 108 L CB -0.182 41.963 42.059 0.144 0.000 1.146 108 L HN -0.117 nan 8.230 nan 0.000 0.484 109 T N -0.551 114.073 114.554 0.116 0.000 3.496 109 T HA 0.042 4.392 4.350 -0.000 0.000 0.253 109 T C 1.335 176.091 174.700 0.094 0.000 1.134 109 T CA 0.626 62.784 62.100 0.096 0.000 0.993 109 T CB 0.131 69.057 68.868 0.097 0.000 1.018 109 T HN 0.278 nan 8.240 nan 0.000 0.571 110 S N -1.077 114.692 115.700 0.115 0.000 2.842 110 S HA 0.053 4.523 4.470 -0.000 0.000 0.240 110 S C 1.437 176.150 174.600 0.189 0.000 0.987 110 S CA -0.469 57.809 58.200 0.131 0.000 1.166 110 S CB -0.019 63.234 63.200 0.089 0.000 0.942 110 S HN 0.414 nan 8.310 nan 0.000 0.403 111 Q N 1.247 121.124 119.800 0.129 0.000 1.806 111 Q HA -0.088 4.252 4.340 -0.000 0.000 0.277 111 Q C 1.967 177.964 176.000 -0.005 0.000 0.993 111 Q CA 1.782 57.639 55.803 0.089 0.000 0.888 111 Q CB -0.312 28.469 28.738 0.072 0.000 0.941 111 Q HN 0.346 nan 8.270 nan 0.000 0.420 112 L N 0.554 121.740 121.223 -0.061 0.000 2.109 112 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 112 L C 1.093 177.625 176.870 -0.564 0.000 1.086 112 L CA 2.574 57.270 54.840 -0.239 0.000 0.760 112 L CB -1.024 41.024 42.059 -0.018 0.000 0.910 112 L HN 0.782 nan 8.230 nan 0.000 0.437 113 H N -2.722 116.374 119.070 0.044 0.000 3.427 113 H HA -0.252 4.304 4.556 -0.000 0.000 0.265 113 H C 0.617 175.947 175.328 0.003 0.000 1.033 113 H CA 0.739 56.796 56.048 0.015 0.000 1.207 113 H CB -2.158 27.610 29.762 0.011 0.000 1.286 113 H HN 0.227 nan 8.280 nan 0.000 0.320 114 I N 0.524 121.067 120.570 -0.046 0.000 6.568 114 I HA -0.192 3.978 4.170 -0.000 0.000 0.126 114 I C -0.306 175.851 176.117 0.067 0.000 1.827 114 I CA 1.109 62.414 61.300 0.007 0.000 2.037 114 I CB -1.839 36.176 38.000 0.025 0.000 3.509 114 I HN 0.646 nan 8.210 nan 0.000 0.169 115 T N 8.325 122.855 114.554 -0.039 0.000 2.905 115 T HA 0.077 4.427 4.350 -0.000 0.000 0.299 115 T C -2.074 172.669 174.700 0.071 0.000 1.024 115 T CA -0.363 61.771 62.100 0.057 0.000 1.151 115 T CB 0.152 69.023 68.868 0.005 0.000 0.987 115 T HN 0.337 nan 8.240 nan 0.000 0.535 116 P HA 0.197 nan 4.420 nan 0.000 0.245 116 P C 0.673 177.993 177.300 0.033 0.000 1.347 116 P CA 0.823 63.951 63.100 0.047 0.000 1.314 116 P CB -0.490 31.234 31.700 0.041 0.000 1.679 117 G N 1.227 110.042 108.800 0.025 0.000 2.467 117 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.242 117 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.242 117 G C 0.290 175.207 174.900 0.029 0.000 1.127 117 G CA -0.415 44.698 45.100 0.022 0.000 0.924 117 G HN 0.387 nan 8.290 nan 0.000 0.499 118 T N -0.131 114.440 114.554 0.029 0.000 2.773 118 T HA 0.690 5.040 4.350 -0.000 0.000 0.337 118 T C 0.903 175.637 174.700 0.056 0.000 1.086 118 T CA 0.463 62.585 62.100 0.038 0.000 0.998 118 T CB 1.155 70.043 68.868 0.033 0.000 1.281 118 T HN 1.714 nan 8.240 nan 0.000 0.525 119 A N -0.702 122.162 122.820 0.074 0.000 2.343 119 A HA 0.538 4.858 4.320 -0.000 0.000 0.316 119 A C 0.395 178.077 177.584 0.162 0.000 1.104 119 A CA -0.781 51.319 52.037 0.105 0.000 0.768 119 A CB 0.372 19.419 19.000 0.078 0.000 1.213 119 A HN 0.856 nan 8.150 nan 0.000 0.456 120 Y N 1.702 122.050 120.300 0.079 0.000 2.193 120 Y HA -0.268 4.282 4.550 -0.000 0.000 0.285 120 Y C 2.092 178.097 175.900 0.175 0.000 1.166 120 Y CA 2.703 60.887 58.100 0.141 0.000 1.181 120 Y CB 0.045 38.569 38.460 0.107 0.000 0.976 120 Y HN 0.715 nan 8.280 nan 0.000 0.520 121 Q N -0.423 119.371 119.800 -0.010 0.000 2.234 121 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 121 Q C 2.569 178.512 176.000 -0.096 0.000 0.980 121 Q CA 1.554 57.286 55.803 -0.118 0.000 0.869 121 Q CB -0.593 28.139 28.738 -0.011 0.000 0.912 121 Q HN 0.528 nan 8.270 nan 0.000 0.436 122 S N -0.116 115.583 115.700 -0.003 0.000 2.357 122 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 122 S C 1.657 176.286 174.600 0.047 0.000 1.031 122 S CA 0.623 58.837 58.200 0.024 0.000 0.982 122 S CB -0.261 62.975 63.200 0.060 0.000 0.853 122 S HN 0.359 nan 8.310 nan 0.000 0.458 123 F N 2.602 122.507 119.950 -0.076 0.000 2.011 123 F HA -0.111 4.416 4.527 -0.000 0.000 0.296 123 F C 2.384 178.103 175.800 -0.136 0.000 1.144 123 F CA 2.509 60.486 58.000 -0.038 0.000 1.185 123 F CB -1.245 37.784 39.000 0.047 0.000 0.961 123 F HN 0.385 nan 8.300 nan 0.000 0.485 124 E N -0.229 119.753 120.200 -0.363 0.000 2.136 124 E HA -0.385 3.965 4.350 -0.000 0.000 0.202 124 E C 2.306 178.723 176.600 -0.305 0.000 1.019 124 E CA 1.871 57.989 56.400 -0.472 0.000 0.819 124 E CB -0.459 28.849 29.700 -0.653 0.000 0.739 124 E HN 0.695 nan 8.360 nan 0.000 0.458 125 Q N -0.300 119.368 119.800 -0.220 0.000 2.170 125 Q HA -0.155 4.185 4.340 -0.000 0.000 0.203 125 Q C 2.053 177.960 176.000 -0.155 0.000 0.976 125 Q CA 1.691 57.404 55.803 -0.149 0.000 0.858 125 Q CB 0.223 28.904 28.738 -0.095 0.000 0.907 125 Q HN 0.260 nan 8.270 nan 0.000 0.433 126 V N -0.797 119.002 119.914 -0.192 0.000 2.249 126 V HA -0.209 3.911 4.120 -0.000 0.000 0.239 126 V C 2.229 178.145 176.094 -0.297 0.000 1.038 126 V CA 1.403 63.574 62.300 -0.215 0.000 1.005 126 V CB -0.773 30.928 31.823 -0.203 0.000 0.646 126 V HN 0.203 nan 8.190 nan 0.000 0.455 127 V N 1.153 120.809 119.914 -0.430 0.000 2.357 127 V HA -0.367 3.753 4.120 -0.000 0.000 0.257 127 V C 2.395 178.405 176.094 -0.140 0.000 1.082 127 V CA 2.377 64.462 62.300 -0.359 0.000 1.078 127 V CB -1.142 30.486 31.823 -0.325 0.000 0.663 127 V HN 0.576 nan 8.190 nan 0.000 0.455 128 N N -0.191 118.432 118.700 -0.129 0.000 2.091 128 N HA -0.206 4.534 4.740 -0.000 0.000 0.193 128 N C 1.858 177.332 175.510 -0.059 0.000 1.021 128 N CA 1.544 54.562 53.050 -0.054 0.000 0.862 128 N CB -0.338 38.095 38.487 -0.090 0.000 1.018 128 N HN 0.535 nan 8.380 nan 0.000 0.429 129 E N 1.125 121.251 120.200 -0.123 0.000 2.118 129 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 129 E C 2.142 178.636 176.600 -0.177 0.000 0.992 129 E CA 0.238 56.559 56.400 -0.132 0.000 0.804 129 E CB -0.400 29.215 29.700 -0.141 0.000 0.741 129 E HN 0.388 nan 8.360 nan 0.000 0.458 130 L N -0.249 120.810 121.223 -0.273 0.000 1.970 130 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 130 L C 2.018 178.612 176.870 -0.461 0.000 1.071 130 L CA 1.532 56.108 54.840 -0.440 0.000 0.751 130 L CB -0.224 41.427 42.059 -0.680 0.000 0.889 130 L HN 0.041 nan 8.230 nan 0.000 0.432 131 F N -0.464 119.398 119.950 -0.147 0.000 2.802 131 F HA 0.019 4.546 4.527 -0.000 0.000 0.300 131 F C 2.364 178.092 175.800 -0.119 0.000 1.168 131 F CA 0.164 58.081 58.000 -0.139 0.000 1.433 131 F CB -0.591 38.306 39.000 -0.171 0.000 1.115 131 F HN 0.049 nan 8.300 nan 0.000 0.582 132 R N 1.117 121.623 120.500 0.010 0.000 2.196 132 R HA -0.267 4.073 4.340 -0.000 0.000 0.234 132 R C 1.603 177.897 176.300 -0.011 0.000 1.113 132 R CA 2.725 58.817 56.100 -0.014 0.000 0.899 132 R CB -0.831 29.442 30.300 -0.045 0.000 0.863 132 R HN 0.186 nan 8.270 nan 0.000 0.430 133 D N -1.365 119.021 120.400 -0.024 0.000 2.157 133 D HA -0.134 4.506 4.640 -0.000 0.000 0.191 133 D C 1.146 177.440 176.300 -0.009 0.000 1.004 133 D CA 1.926 55.914 54.000 -0.021 0.000 0.854 133 D CB -0.136 40.648 40.800 -0.027 0.000 0.936 133 D HN 0.604 nan 8.370 nan 0.000 0.446 134 G N -2.580 106.227 108.800 0.011 0.000 2.498 134 G HA2 0.385 4.345 3.960 -0.000 0.000 0.181 134 G HA3 0.385 4.345 3.960 -0.000 0.000 0.181 134 G C -1.781 173.157 174.900 0.064 0.000 1.169 134 G CA -0.194 44.912 45.100 0.011 0.000 0.992 134 G HN 0.058 nan 8.290 nan 0.000 0.490 135 V N 1.536 121.461 119.914 0.018 0.000 2.851 135 V HA 0.689 4.809 4.120 -0.000 0.000 0.307 135 V C -0.892 175.168 176.094 -0.057 0.000 1.129 135 V CA -0.304 62.016 62.300 0.033 0.000 0.932 135 V CB 1.863 33.622 31.823 -0.107 0.000 1.024 135 V HN 1.382 nan 8.190 nan 0.000 0.426 136 N N 1.277 119.957 118.700 -0.033 0.000 2.934 136 N HA 0.435 5.175 4.740 -0.000 0.000 0.253 136 N C -0.192 175.292 175.510 -0.044 0.000 1.466 136 N CA -0.961 52.032 53.050 -0.094 0.000 0.858 136 N CB 0.910 39.409 38.487 0.019 0.000 1.459 136 N HN 0.394 nan 8.380 nan 0.000 0.532 137 W N -0.643 120.696 121.300 0.065 0.000 2.388 137 W HA 0.185 4.845 4.660 0.000 0.000 0.294 137 W C 2.266 178.819 176.519 0.057 0.000 1.212 137 W CA 0.924 58.312 57.345 0.071 0.000 1.271 137 W CB -0.449 29.045 29.460 0.056 0.000 1.126 137 W HN 0.798 nan 8.180 nan 0.000 0.535 138 G N 0.778 109.737 108.800 0.265 0.000 2.446 138 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 138 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 138 G C 1.638 176.543 174.900 0.008 0.000 1.168 138 G CA 0.847 46.025 45.100 0.130 0.000 0.771 138 G HN 0.029 nan 8.290 nan 0.000 0.551 139 R N 0.098 120.608 120.500 0.016 0.000 2.189 139 R HA 0.145 4.485 4.340 -0.000 0.000 0.223 139 R C 2.412 178.710 176.300 -0.003 0.000 1.092 139 R CA 0.348 56.378 56.100 -0.116 0.000 0.989 139 R CB -0.532 29.678 30.300 -0.151 0.000 0.876 139 R HN 0.458 nan 8.270 nan 0.000 0.457 140 I N 0.601 121.299 120.570 0.214 0.000 2.400 140 I HA -0.178 3.992 4.170 -0.000 0.000 0.248 140 I C 2.370 178.730 176.117 0.405 0.000 1.109 140 I CA 0.804 62.330 61.300 0.375 0.000 1.425 140 I CB -0.354 37.866 38.000 0.365 0.000 1.094 140 I HN -0.083 nan 8.210 nan 0.000 0.425 141 V N 0.064 120.138 119.914 0.267 0.000 2.332 141 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 141 V C 2.684 178.818 176.094 0.066 0.000 1.055 141 V CA 1.675 64.102 62.300 0.213 0.000 1.038 141 V CB -1.619 30.248 31.823 0.074 0.000 0.651 141 V HN 0.324 nan 8.190 nan 0.000 0.450 142 A N 1.039 123.703 122.820 -0.259 0.000 1.870 142 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 142 A C 2.161 179.795 177.584 0.084 0.000 1.224 142 A CA 2.610 54.437 52.037 -0.350 0.000 0.650 142 A CB -1.282 17.465 19.000 -0.421 0.000 0.836 142 A HN 0.888 nan 8.150 nan 0.000 0.454 143 F N -0.442 119.480 119.950 -0.047 0.000 2.085 143 F HA -0.278 4.249 4.527 -0.000 0.000 0.299 143 F C 1.879 177.729 175.800 0.083 0.000 1.096 143 F CA 2.204 60.211 58.000 0.012 0.000 1.227 143 F CB -0.566 38.488 39.000 0.090 0.000 0.983 143 F HN 0.205 nan 8.300 nan 0.000 0.482 144 F N 0.659 120.518 119.950 -0.153 0.000 2.051 144 F HA -0.172 4.355 4.527 0.000 0.000 0.296 144 F C 2.845 178.446 175.800 -0.331 0.000 1.122 144 F CA 1.990 59.681 58.000 -0.514 0.000 1.201 144 F CB -1.311 37.258 39.000 -0.718 0.000 0.978 144 F HN -0.091 nan 8.300 nan 0.000 0.472 145 S N 0.056 115.886 115.700 0.218 0.000 2.372 145 S HA -0.281 4.189 4.470 -0.000 0.000 0.227 145 S C 1.902 176.757 174.600 0.425 0.000 1.044 145 S CA 1.725 60.218 58.200 0.489 0.000 1.050 145 S CB -0.910 62.720 63.200 0.717 0.000 0.901 145 S HN 0.414 nan 8.310 nan 0.000 0.447 146 F N 2.398 122.538 119.950 0.317 0.000 2.134 146 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 146 F C 2.260 178.146 175.800 0.142 0.000 1.097 146 F CA 1.388 59.573 58.000 0.309 0.000 1.264 146 F CB -1.063 38.061 39.000 0.206 0.000 1.001 146 F HN 0.198 nan 8.300 nan 0.000 0.479 147 G N -0.138 108.773 108.800 0.184 0.000 2.476 147 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 147 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 147 G C 1.901 176.820 174.900 0.030 0.000 1.164 147 G CA 0.865 45.998 45.100 0.055 0.000 0.768 147 G HN 0.656 nan 8.290 nan 0.000 0.560 148 G N 1.111 110.015 108.800 0.173 0.000 2.453 148 G HA2 0.044 4.004 3.960 -0.000 0.000 0.215 148 G HA3 0.044 4.004 3.960 -0.000 0.000 0.215 148 G C 2.134 177.036 174.900 0.003 0.000 1.201 148 G CA 1.703 46.924 45.100 0.201 0.000 0.784 148 G HN 0.730 nan 8.290 nan 0.000 0.545 149 A N 0.356 123.118 122.820 -0.097 0.000 1.971 149 A HA -0.121 4.199 4.320 -0.000 0.000 0.222 149 A C 2.400 179.864 177.584 -0.201 0.000 1.182 149 A CA 1.829 53.729 52.037 -0.228 0.000 0.649 149 A CB -0.467 18.282 19.000 -0.419 0.000 0.818 149 A HN 0.446 nan 8.150 nan 0.000 0.458 150 L N -1.203 119.851 121.223 -0.282 0.000 2.072 150 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 150 L C 2.656 179.458 176.870 -0.114 0.000 1.079 150 L CA 1.683 56.376 54.840 -0.245 0.000 0.752 150 L CB -0.342 41.525 42.059 -0.319 0.000 0.906 150 L HN 0.582 nan 8.230 nan 0.000 0.436 151 C N -0.976 118.280 119.300 -0.074 0.000 2.422 151 C HA -0.092 4.368 4.460 -0.000 0.000 0.279 151 C C 2.609 177.574 174.990 -0.041 0.000 1.305 151 C CA 0.897 59.894 59.018 -0.036 0.000 1.757 151 C CB -0.590 27.160 27.740 0.017 0.000 1.962 151 C HN 0.463 nan 8.230 nan 0.000 0.499 152 V N 1.030 120.924 119.914 -0.033 0.000 2.229 152 V HA -0.189 3.931 4.120 -0.000 0.000 0.243 152 V C 2.400 178.446 176.094 -0.079 0.000 1.042 152 V CA 2.346 64.632 62.300 -0.024 0.000 1.000 152 V CB -1.056 30.786 31.823 0.032 0.000 0.637 152 V HN 0.671 nan 8.190 nan 0.000 0.446 153 E N 0.410 120.576 120.200 -0.056 0.000 2.002 153 E HA -0.349 4.001 4.350 -0.000 0.000 0.213 153 E C 2.319 178.879 176.600 -0.067 0.000 1.024 153 E CA 2.223 58.595 56.400 -0.046 0.000 0.876 153 E CB -0.575 29.116 29.700 -0.014 0.000 0.799 153 E HN 0.380 nan 8.360 nan 0.000 0.497 154 S N -0.683 114.992 115.700 -0.041 0.000 2.469 154 S HA -0.327 4.143 4.470 -0.000 0.000 0.309 154 S C 1.933 176.489 174.600 -0.073 0.000 1.209 154 S CA 2.827 61.006 58.200 -0.035 0.000 1.281 154 S CB -1.263 61.912 63.200 -0.042 0.000 1.265 154 S HN 0.430 nan 8.310 nan 0.000 0.452 155 V N 1.299 121.145 119.914 -0.114 0.000 2.216 155 V HA -0.146 3.974 4.120 -0.000 0.000 0.242 155 V C 2.187 178.146 176.094 -0.226 0.000 1.042 155 V CA 3.165 65.367 62.300 -0.163 0.000 0.991 155 V CB -1.372 30.337 31.823 -0.191 0.000 0.633 155 V HN 0.838 nan 8.190 nan 0.000 0.449 156 D N -0.435 119.753 120.400 -0.354 0.000 2.244 156 D HA -0.327 4.313 4.640 -0.000 0.000 0.197 156 D C 2.130 178.316 176.300 -0.191 0.000 1.006 156 D CA 2.338 56.109 54.000 -0.380 0.000 0.888 156 D CB -0.323 40.255 40.800 -0.370 0.000 0.912 156 D HN 0.623 nan 8.370 nan 0.000 0.452 157 K N -0.510 119.810 120.400 -0.133 0.000 2.314 157 K HA -0.040 4.280 4.320 -0.000 0.000 0.198 157 K C 1.452 177.996 176.600 -0.092 0.000 1.045 157 K CA 0.550 56.782 56.287 -0.091 0.000 0.988 157 K CB 0.277 32.743 32.500 -0.057 0.000 0.783 157 K HN -0.001 nan 8.250 nan 0.000 0.484 158 E N 0.521 120.663 120.200 -0.097 0.000 2.400 158 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 158 E C 1.586 178.124 176.600 -0.104 0.000 1.012 158 E CA 0.340 56.688 56.400 -0.087 0.000 0.875 158 E CB 0.220 29.878 29.700 -0.070 0.000 0.859 158 E HN 0.403 nan 8.360 nan 0.000 0.498 159 M N 0.645 120.169 119.600 -0.127 0.000 2.216 159 M HA -0.162 4.318 4.480 -0.000 0.000 0.264 159 M C 2.261 178.492 176.300 -0.115 0.000 1.080 159 M CA 1.383 56.606 55.300 -0.128 0.000 1.153 159 M CB -0.035 32.470 32.600 -0.159 0.000 1.356 159 M HN -0.053 nan 8.290 nan 0.000 0.432 160 Q N -0.220 119.514 119.800 -0.109 0.000 2.181 160 Q HA -0.166 4.174 4.340 -0.000 0.000 0.205 160 Q C 1.705 177.649 176.000 -0.094 0.000 0.980 160 Q CA 2.201 57.950 55.803 -0.090 0.000 0.862 160 Q CB -0.998 27.694 28.738 -0.075 0.000 0.905 160 Q HN 0.458 nan 8.270 nan 0.000 0.429 161 V N 0.161 120.015 119.914 -0.100 0.000 2.283 161 V HA -0.182 3.938 4.120 -0.000 0.000 0.243 161 V C 2.106 178.119 176.094 -0.135 0.000 1.039 161 V CA 1.474 63.710 62.300 -0.106 0.000 1.016 161 V CB -0.390 31.375 31.823 -0.098 0.000 0.650 161 V HN 0.501 nan 8.190 nan 0.000 0.449 162 L N 0.180 121.320 121.223 -0.139 0.000 2.021 162 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 162 L C 2.470 179.223 176.870 -0.195 0.000 1.074 162 L CA 2.596 57.333 54.840 -0.173 0.000 0.760 162 L CB -0.861 41.112 42.059 -0.144 0.000 0.889 162 L HN 0.226 nan 8.230 nan 0.000 0.433 163 V N -0.822 119.002 119.914 -0.149 0.000 2.252 163 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 163 V C 2.560 178.566 176.094 -0.148 0.000 1.056 163 V CA 2.024 64.244 62.300 -0.134 0.000 1.022 163 V CB -0.759 31.005 31.823 -0.099 0.000 0.641 163 V HN 0.592 nan 8.190 nan 0.000 0.445 164 S N -0.669 114.951 115.700 -0.133 0.000 2.392 164 S HA -0.293 4.177 4.470 -0.000 0.000 0.225 164 S C 2.049 176.537 174.600 -0.186 0.000 1.041 164 S CA 1.855 59.981 58.200 -0.123 0.000 1.100 164 S CB -0.516 62.624 63.200 -0.100 0.000 1.029 164 S HN 0.435 nan 8.310 nan 0.000 0.424 165 R N 0.388 120.737 120.500 -0.252 0.000 2.191 165 R HA -0.193 4.147 4.340 -0.000 0.000 0.248 165 R C 2.293 178.177 176.300 -0.693 0.000 1.127 165 R CA 2.072 57.909 56.100 -0.439 0.000 0.943 165 R CB -0.844 29.160 30.300 -0.495 0.000 0.891 165 R HN 0.468 nan 8.270 nan 0.000 0.439 166 I N 0.015 120.239 120.570 -0.578 0.000 2.493 166 I HA -0.196 3.974 4.170 -0.000 0.000 0.254 166 I C 2.157 178.179 176.117 -0.159 0.000 1.160 166 I CA 1.061 62.087 61.300 -0.457 0.000 1.445 166 I CB -0.098 37.728 38.000 -0.291 0.000 1.086 166 I HN 0.198 nan 8.210 nan 0.000 0.433 167 A N 0.751 123.492 122.820 -0.132 0.000 1.873 167 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 167 A C 2.492 180.087 177.584 0.019 0.000 1.186 167 A CA 1.588 53.599 52.037 -0.044 0.000 0.616 167 A CB -0.994 17.975 19.000 -0.051 0.000 0.823 167 A HN 0.509 nan 8.150 nan 0.000 0.442 168 A N -0.872 121.955 122.820 0.011 0.000 1.849 168 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 168 A C 1.883 179.615 177.584 0.247 0.000 1.202 168 A CA 1.844 53.945 52.037 0.108 0.000 0.629 168 A CB -1.283 17.786 19.000 0.116 0.000 0.834 168 A HN 0.706 nan 8.150 nan 0.000 0.447 169 W N -0.461 120.841 121.300 0.003 0.000 2.274 169 W HA -0.285 4.375 4.660 -0.000 0.000 0.314 169 W C 2.553 179.085 176.519 0.022 0.000 1.254 169 W CA 1.699 59.050 57.345 0.010 0.000 1.265 169 W CB -1.147 28.309 29.460 -0.007 0.000 1.141 169 W HN 0.347 nan 8.180 nan 0.000 0.505 170 M N -0.914 118.829 119.600 0.239 0.000 2.115 170 M HA -0.063 4.417 4.480 -0.000 0.000 0.261 170 M C 2.461 178.843 176.300 0.137 0.000 1.079 170 M CA 1.792 57.175 55.300 0.139 0.000 1.143 170 M CB -1.086 31.557 32.600 0.072 0.000 1.332 170 M HN -0.071 nan 8.290 nan 0.000 0.421 171 A N 0.261 123.147 122.820 0.110 0.000 1.927 171 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 171 A C 2.189 179.835 177.584 0.103 0.000 1.185 171 A CA 2.539 54.633 52.037 0.094 0.000 0.639 171 A CB -1.352 17.690 19.000 0.070 0.000 0.820 171 A HN 0.500 nan 8.150 nan 0.000 0.451 172 T N -1.771 112.851 114.554 0.113 0.000 2.595 172 T HA -0.208 4.142 4.350 -0.000 0.000 0.264 172 T C 1.746 176.475 174.700 0.048 0.000 1.058 172 T CA 1.673 63.822 62.100 0.082 0.000 1.166 172 T CB -0.584 68.336 68.868 0.087 0.000 0.863 172 T HN 0.524 nan 8.240 nan 0.000 0.415 173 Y N 1.522 121.772 120.300 -0.084 0.000 2.332 173 Y HA -0.196 4.354 4.550 0.000 0.000 0.283 173 Y C 1.830 177.636 175.900 -0.157 0.000 1.186 173 Y CA 1.024 58.980 58.100 -0.240 0.000 1.266 173 Y CB -0.463 37.849 38.460 -0.247 0.000 0.973 173 Y HN 0.191 nan 8.280 nan 0.000 0.548 174 L N -0.684 120.607 121.223 0.114 0.000 2.056 174 L HA -0.173 4.167 4.340 -0.000 0.000 0.202 174 L C 2.022 178.931 176.870 0.066 0.000 1.086 174 L CA 1.515 56.427 54.840 0.120 0.000 0.758 174 L CB -0.769 41.385 42.059 0.159 0.000 0.912 174 L HN 0.114 nan 8.230 nan 0.000 0.446 175 N N 0.047 118.790 118.700 0.071 0.000 2.322 175 N HA -0.236 4.504 4.740 -0.000 0.000 0.189 175 N C 0.856 176.390 175.510 0.040 0.000 1.012 175 N CA 1.526 54.612 53.050 0.059 0.000 0.880 175 N CB -0.118 38.403 38.487 0.056 0.000 0.967 175 N HN 0.394 nan 8.380 nan 0.000 0.439 176 D N -1.106 119.310 120.400 0.026 0.000 2.269 176 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 176 D C 1.570 177.939 176.300 0.114 0.000 0.962 176 D CA 0.936 54.974 54.000 0.064 0.000 0.884 176 D CB 0.104 40.959 40.800 0.092 0.000 1.023 176 D HN 0.417 nan 8.370 nan 0.000 0.484 177 H N -0.922 117.990 119.070 -0.264 0.000 2.481 177 H HA 0.281 4.837 4.556 -0.000 0.000 0.291 177 H C 1.652 176.917 175.328 -0.104 0.000 1.009 177 H CA 0.129 56.022 56.048 -0.260 0.000 1.282 177 H CB 0.897 30.340 29.762 -0.533 0.000 1.457 177 H HN -0.034 nan 8.280 nan 0.000 0.525 178 L N 0.724 121.996 121.223 0.080 0.000 2.307 178 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 178 L C 2.346 179.289 176.870 0.122 0.000 1.099 178 L CA 0.299 55.203 54.840 0.106 0.000 0.816 178 L CB 0.065 42.185 42.059 0.102 0.000 0.952 178 L HN 0.167 nan 8.230 nan 0.000 0.455 179 E N 0.607 120.863 120.200 0.092 0.000 2.118 179 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 179 E C -0.346 176.288 176.600 0.056 0.000 0.992 179 E CA 1.444 57.887 56.400 0.071 0.000 0.804 179 E CB -1.131 28.610 29.700 0.068 0.000 0.741 179 E HN 0.340 nan 8.360 nan 0.000 0.458 180 P HA -0.189 nan 4.420 nan 0.000 0.213 180 P C 1.263 178.603 177.300 0.066 0.000 1.176 180 P CA 1.521 64.651 63.100 0.050 0.000 0.919 180 P CB -0.408 31.324 31.700 0.054 0.000 0.791 181 W N -0.286 120.974 121.300 -0.067 0.000 2.388 181 W HA -0.129 4.531 4.660 -0.000 0.000 0.294 181 W C 2.093 178.536 176.519 -0.127 0.000 1.212 181 W CA 0.766 58.062 57.345 -0.081 0.000 1.271 181 W CB -0.758 28.660 29.460 -0.071 0.000 1.126 181 W HN -0.192 nan 8.180 nan 0.000 0.535 182 I N 0.850 121.556 120.570 0.228 0.000 2.208 182 I HA -0.355 3.815 4.170 -0.000 0.000 0.245 182 I C 2.504 178.448 176.117 -0.289 0.000 1.097 182 I CA 1.752 63.025 61.300 -0.046 0.000 1.363 182 I CB -0.482 37.433 38.000 -0.141 0.000 1.051 182 I HN 0.014 nan 8.210 nan 0.000 0.413 183 Q N -0.094 119.597 119.800 -0.182 0.000 2.083 183 Q HA -0.229 4.111 4.340 -0.000 0.000 0.198 183 Q C 2.147 178.016 176.000 -0.219 0.000 0.969 183 Q CA 1.478 57.181 55.803 -0.165 0.000 0.838 183 Q CB -0.350 28.338 28.738 -0.083 0.000 0.900 183 Q HN 0.598 nan 8.270 nan 0.000 0.436 184 E N 0.551 120.589 120.200 -0.270 0.000 2.401 184 E HA -0.131 4.219 4.350 -0.000 0.000 0.199 184 E C -0.353 176.017 176.600 -0.382 0.000 1.023 184 E CA 0.362 56.587 56.400 -0.291 0.000 0.859 184 E CB 0.119 29.649 29.700 -0.283 0.000 0.780 184 E HN 0.237 nan 8.360 nan 0.000 0.523 185 N N -0.826 117.565 118.700 -0.516 0.000 2.806 185 N HA 0.230 4.970 4.740 -0.000 0.000 0.315 185 N C 0.145 175.474 175.510 -0.302 0.000 1.738 185 N CA 0.362 53.120 53.050 -0.486 0.000 0.993 185 N CB 1.338 39.339 38.487 -0.811 0.000 1.324 185 N HN 0.168 nan 8.380 nan 0.000 0.493 186 G N -0.176 108.505 108.800 -0.199 0.000 2.674 186 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 186 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 186 G C 0.701 175.540 174.900 -0.101 0.000 1.178 186 G CA 0.300 45.331 45.100 -0.114 0.000 0.721 186 G HN 1.125 nan 8.290 nan 0.000 0.515 187 G N -2.263 106.435 108.800 -0.170 0.000 2.447 187 G HA2 0.028 3.988 3.960 -0.000 0.000 0.220 187 G HA3 0.028 3.988 3.960 -0.000 0.000 0.220 187 G C 0.364 175.187 174.900 -0.129 0.000 1.261 187 G CA 0.408 45.394 45.100 -0.191 0.000 1.000 187 G HN 1.008 nan 8.290 nan 0.000 0.515 188 W N 0.430 121.773 121.300 0.071 0.000 2.424 188 W HA 0.056 4.716 4.660 -0.000 0.000 0.264 188 W C 2.191 178.809 176.519 0.166 0.000 1.229 188 W CA 0.979 58.404 57.345 0.133 0.000 1.208 188 W CB 0.089 29.610 29.460 0.102 0.000 1.127 188 W HN 0.532 nan 8.180 nan 0.000 0.588 189 D N -0.759 119.809 120.400 0.279 0.000 2.183 189 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 189 D C 1.959 178.363 176.300 0.174 0.000 0.969 189 D CA 1.629 55.746 54.000 0.196 0.000 0.842 189 D CB -0.456 40.416 40.800 0.118 0.000 0.957 189 D HN 0.116 nan 8.370 nan 0.000 0.484 190 T N 1.138 115.778 114.554 0.143 0.000 2.701 190 T HA -0.142 4.208 4.350 -0.000 0.000 0.263 190 T C 1.654 176.495 174.700 0.235 0.000 1.040 190 T CA 0.525 62.699 62.100 0.124 0.000 1.147 190 T CB -0.492 68.398 68.868 0.037 0.000 0.865 190 T HN 0.041 nan 8.240 nan 0.000 0.426 191 F N 2.302 122.324 119.950 0.120 0.000 2.021 191 F HA -0.234 4.293 4.527 -0.000 0.000 0.297 191 F C 2.514 178.467 175.800 0.255 0.000 1.152 191 F CA 1.438 59.557 58.000 0.199 0.000 1.201 191 F CB -1.256 37.934 39.000 0.317 0.000 0.951 191 F HN -0.018 nan 8.300 nan 0.000 0.504 192 V N 0.699 120.738 119.914 0.208 0.000 2.439 192 V HA -0.354 3.765 4.120 -0.000 0.000 0.253 192 V C 2.323 178.429 176.094 0.020 0.000 1.074 192 V CA 2.726 65.038 62.300 0.020 0.000 1.076 192 V CB -0.757 31.136 31.823 0.115 0.000 0.664 192 V HN 0.667 nan 8.190 nan 0.000 0.461 193 E N -0.951 119.296 120.200 0.078 0.000 2.077 193 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 193 E C 2.002 178.622 176.600 0.032 0.000 0.989 193 E CA 1.762 58.193 56.400 0.053 0.000 0.800 193 E CB -0.038 29.701 29.700 0.065 0.000 0.746 193 E HN 0.563 nan 8.360 nan 0.000 0.452 194 L N -0.243 121.027 121.223 0.078 0.000 2.051 194 L HA -0.065 4.275 4.340 -0.000 0.000 0.202 194 L C 1.746 178.571 176.870 -0.074 0.000 1.097 194 L CA 1.488 56.365 54.840 0.063 0.000 0.762 194 L CB -1.400 40.821 42.059 0.271 0.000 0.913 194 L HN 0.198 nan 8.230 nan 0.000 0.447 195 Y N 0.507 120.648 120.300 -0.266 0.000 2.497 195 Y HA 0.347 4.897 4.550 -0.000 0.000 0.345 195 Y C 1.230 176.930 175.900 -0.334 0.000 1.204 195 Y CA -0.483 57.403 58.100 -0.356 0.000 1.265 195 Y CB -1.204 36.873 38.460 -0.637 0.000 1.121 195 Y HN 0.062 nan 8.280 nan 0.000 0.493 196 G N -1.027 107.695 108.800 -0.130 0.000 2.356 196 G HA2 0.432 4.392 3.960 -0.000 0.000 0.322 196 G HA3 0.432 4.392 3.960 -0.000 0.000 0.322 196 G C 0.564 175.425 174.900 -0.064 0.000 1.125 196 G CA 0.258 45.304 45.100 -0.090 0.000 0.885 196 G HN 0.400 nan 8.290 nan 0.000 0.467 197 N N -0.949 117.724 118.700 -0.045 0.000 2.915 197 N HA 0.139 4.879 4.740 -0.000 0.000 0.192 197 N C 1.341 176.829 175.510 -0.038 0.000 1.128 197 N CA 2.396 55.425 53.050 -0.035 0.000 1.079 197 N CB -1.855 nan 38.487 nan 0.000 0.964 197 N HN 2.913 nan 8.380 nan 0.000 0.561 198 N N -3.146 115.522 118.700 -0.055 0.000 3.793 198 N HA 0.794 5.534 4.740 -0.000 0.000 0.243 198 N C 0.609 176.065 175.510 -0.090 0.000 1.202 198 N CA 1.448 54.466 53.050 -0.053 0.000 0.655 198 N CB -1.047 nan 38.487 nan 0.000 1.656 198 N HN 2.063 nan 8.380 nan 0.000 0.329 199 A N -1.021 121.752 122.820 -0.078 0.000 1.887 199 A HA 0.937 5.257 4.320 -0.000 0.000 0.210 199 A C 1.729 179.265 177.584 -0.080 0.000 1.221 199 A CA 2.815 54.791 52.037 -0.103 0.000 0.635 199 A CB -1.075 17.881 19.000 -0.072 0.000 0.881 199 A HN 3.047 nan 8.150 nan 0.000 0.456 200 A N 0.000 122.789 122.820 -0.052 0.000 2.254 200 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 200 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 200 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 200 A HN 0.000 nan 8.150 nan 0.000 0.486