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 2a5l_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPYILVLYYS RHGATAEXAR QIARGVEQGG FEARVRTVPA VSTXXXXXXX DATA SEQUENCE XXXXXXALYA TLEDLKNCAG LALGSPTRFG NXASPLKYFL DGTSSLWLTG DATA SEQUENCE SLVGKPAAVF TSTASLHGGQ ETTQLSXLLP LLHHGXLVLG IPYXXXXXXX DATA SEQUENCE XXXXXTPYGA SHFAGADGKR SLDEHELTLC RALGKRLAET AGKLGS 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.673 174.600 0.121 0.000 1.055 3 S CA 0.000 58.224 58.200 0.040 0.000 1.107 3 S CB 0.000 63.213 63.200 0.022 0.000 0.593 4 P HA 0.526 nan 4.420 nan 0.000 0.269 4 P C -1.062 176.415 177.300 0.296 0.000 1.215 4 P CA 0.052 63.228 63.100 0.127 0.000 0.780 4 P CB -0.019 31.718 31.700 0.061 0.000 0.898 5 Y N -0.674 119.782 120.300 0.259 0.000 2.562 5 Y HA 0.637 5.186 4.550 -0.000 0.000 0.345 5 Y C -1.008 175.019 175.900 0.211 0.000 1.045 5 Y CA -1.668 56.583 58.100 0.252 0.000 1.028 5 Y CB 0.934 39.474 38.460 0.133 0.000 1.297 5 Y HN 0.056 nan 8.280 nan 0.000 0.463 6 I N 4.039 124.765 120.570 0.260 0.000 2.342 6 I HA 0.222 4.392 4.170 -0.000 0.000 0.291 6 I C -0.456 175.822 176.117 0.268 0.000 1.010 6 I CA -0.621 60.740 61.300 0.103 0.000 1.308 6 I CB 1.268 39.278 38.000 0.018 0.000 1.400 6 I HN 0.679 nan 8.210 nan 0.000 0.488 7 L N 8.536 129.904 121.223 0.240 0.000 2.290 7 L HA 0.339 4.678 4.340 -0.000 0.000 0.284 7 L C -0.368 176.626 176.870 0.208 0.000 1.078 7 L CA 0.014 55.031 54.840 0.295 0.000 0.815 7 L CB 1.121 43.356 42.059 0.294 0.000 1.162 7 L HN 0.296 nan 8.230 nan 0.000 0.435 8 V N 7.031 127.073 119.914 0.212 0.000 2.277 8 V HA 0.343 4.462 4.120 -0.000 0.000 0.269 8 V C -0.382 175.909 176.094 0.328 0.000 1.036 8 V CA -0.494 61.964 62.300 0.262 0.000 0.821 8 V CB 0.932 32.866 31.823 0.185 0.000 1.052 8 V HN 0.624 nan 8.190 nan 0.000 0.462 9 L N 7.969 129.378 121.223 0.310 0.000 2.305 9 L HA 0.779 5.118 4.340 -0.000 0.000 0.284 9 L C -0.808 176.169 176.870 0.177 0.000 1.013 9 L CA -0.257 54.671 54.840 0.146 0.000 0.819 9 L CB 1.142 43.224 42.059 0.038 0.000 1.227 9 L HN 0.642 nan 8.230 nan 0.000 0.417 10 Y N 3.527 123.842 120.300 0.026 0.000 2.655 10 Y HA 0.662 5.212 4.550 -0.000 0.000 0.336 10 Y C -2.020 173.910 175.900 0.050 0.000 1.154 10 Y CA -1.595 56.494 58.100 -0.019 0.000 1.055 10 Y CB 1.034 39.522 38.460 0.047 0.000 1.295 10 Y HN 0.593 nan 8.280 nan 0.000 0.465 11 Y N 1.140 121.453 120.300 0.022 0.000 2.446 11 Y HA 0.736 5.286 4.550 -0.000 0.000 0.345 11 Y C -1.035 174.998 175.900 0.222 0.000 0.984 11 Y CA -0.883 57.222 58.100 0.009 0.000 1.058 11 Y CB 2.202 40.648 38.460 -0.023 0.000 1.220 11 Y HN 0.879 nan 8.280 nan 0.000 0.455 12 S N 4.683 119.980 115.700 -0.671 0.000 2.547 12 S HA 0.474 4.944 4.470 -0.000 0.000 0.281 12 S C -0.029 174.110 174.600 -0.768 0.000 1.118 12 S CA -0.742 57.193 58.200 -0.442 0.000 0.947 12 S CB 1.616 64.796 63.200 -0.034 0.000 1.053 12 S HN 0.870 nan 8.310 nan 0.000 0.482 13 R N 1.659 121.879 120.500 -0.467 0.000 2.103 13 R HA 0.319 4.658 4.340 -0.000 0.000 0.212 13 R C 0.958 176.966 176.300 -0.487 0.000 1.107 13 R CA 1.404 57.244 56.100 -0.433 0.000 1.025 13 R CB -0.217 29.917 30.300 -0.277 0.000 0.929 13 R HN 0.761 nan 8.270 nan 0.000 0.456 14 H N -1.745 117.289 119.070 -0.059 0.000 2.784 14 H HA 0.378 4.934 4.556 -0.000 0.000 0.273 14 H C 0.406 175.712 175.328 -0.036 0.000 1.112 14 H CA 0.524 56.550 56.048 -0.036 0.000 1.162 14 H CB 1.484 31.230 29.762 -0.027 0.000 1.586 14 H HN 0.475 nan 8.280 nan 0.000 0.548 15 G N 0.569 109.381 108.800 0.021 0.000 2.218 15 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.216 15 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.216 15 G C 1.507 176.393 174.900 -0.024 0.000 0.994 15 G CA 0.372 45.468 45.100 -0.006 0.000 0.637 15 G HN 0.504 nan 8.290 nan 0.000 0.505 16 A N 0.657 123.490 122.820 0.022 0.000 1.877 16 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 16 A C 2.689 180.258 177.584 -0.024 0.000 1.186 16 A CA 3.317 55.370 52.037 0.027 0.000 0.620 16 A CB -1.212 17.908 19.000 0.200 0.000 0.822 16 A HN 1.551 nan 8.150 nan 0.000 0.443 17 T N -2.267 112.297 114.554 0.017 0.000 2.915 17 T HA 0.154 4.503 4.350 -0.000 0.000 0.269 17 T C 1.869 176.434 174.700 -0.224 0.000 1.071 17 T CA 1.454 63.578 62.100 0.040 0.000 1.132 17 T CB -0.468 68.455 68.868 0.090 0.000 0.878 17 T HN 0.559 nan 8.240 nan 0.000 0.479 18 A N 1.478 124.080 122.820 -0.363 0.000 1.902 18 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 18 A C 1.491 178.844 177.584 -0.386 0.000 1.181 18 A CA 1.237 52.900 52.037 -0.624 0.000 0.623 18 A CB -0.615 18.248 19.000 -0.228 0.000 0.818 18 A HN 0.611 nan 8.150 nan 0.000 0.443 22 R N 0.335 120.702 120.500 -0.222 0.000 2.096 22 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 22 R C 1.957 178.171 176.300 -0.144 0.000 1.127 22 R CA 1.606 57.620 56.100 -0.144 0.000 0.968 22 R CB -0.137 30.089 30.300 -0.123 0.000 0.861 22 R HN 0.511 nan 8.270 nan 0.000 0.440 23 Q N 0.505 120.194 119.800 -0.184 0.000 2.123 23 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 23 Q C 2.214 178.109 176.000 -0.175 0.000 0.966 23 Q CA 1.150 56.854 55.803 -0.165 0.000 0.845 23 Q CB -0.134 28.503 28.738 -0.169 0.000 0.907 23 Q HN 0.416 nan 8.270 nan 0.000 0.439 24 I N 0.850 121.264 120.570 -0.260 0.000 2.226 24 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 24 I C 2.298 178.331 176.117 -0.140 0.000 1.100 24 I CA 1.087 62.236 61.300 -0.252 0.000 1.374 24 I CB -0.386 37.349 38.000 -0.441 0.000 1.057 24 I HN 0.069 nan 8.210 nan 0.000 0.413 25 A N 0.536 123.288 122.820 -0.114 0.000 1.902 25 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 25 A C 2.315 179.881 177.584 -0.030 0.000 1.181 25 A CA 1.564 53.576 52.037 -0.041 0.000 0.623 25 A CB -0.478 18.507 19.000 -0.024 0.000 0.818 25 A HN 0.220 nan 8.150 nan 0.000 0.443 26 R N -0.337 120.132 120.500 -0.052 0.000 2.091 26 R HA -0.081 4.259 4.340 -0.000 0.000 0.238 26 R C 2.255 178.537 176.300 -0.029 0.000 1.136 26 R CA 1.547 57.624 56.100 -0.038 0.000 0.959 26 R CB -0.979 29.290 30.300 -0.052 0.000 0.856 26 R HN 0.512 nan 8.270 nan 0.000 0.437 27 G N -0.712 108.060 108.800 -0.046 0.000 2.418 27 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 27 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 27 G C 1.452 176.347 174.900 -0.008 0.000 1.158 27 G CA 0.864 45.943 45.100 -0.035 0.000 0.771 27 G HN 0.198 nan 8.290 nan 0.000 0.545 28 V N 1.005 120.916 119.914 -0.005 0.000 2.282 28 V HA -0.273 3.846 4.120 -0.000 0.000 0.249 28 V C 2.736 178.885 176.094 0.092 0.000 1.057 28 V CA 2.528 64.850 62.300 0.037 0.000 1.032 28 V CB -0.619 31.234 31.823 0.050 0.000 0.645 28 V HN 0.509 nan 8.190 nan 0.000 0.447 29 E N -0.487 119.754 120.200 0.067 0.000 2.110 29 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 29 E C 2.302 178.936 176.600 0.056 0.000 0.988 29 E CA 1.323 57.764 56.400 0.068 0.000 0.804 29 E CB -0.201 29.521 29.700 0.037 0.000 0.745 29 E HN 0.686 nan 8.360 nan 0.000 0.458 30 Q N -0.374 119.447 119.800 0.035 0.000 2.226 30 Q HA -0.080 4.260 4.340 -0.000 0.000 0.204 30 Q C 1.954 177.982 176.000 0.048 0.000 0.975 30 Q CA 1.112 56.931 55.803 0.028 0.000 0.866 30 Q CB -0.011 28.732 28.738 0.008 0.000 0.915 30 Q HN 0.280 nan 8.270 nan 0.000 0.440 31 G N -0.675 108.169 108.800 0.073 0.000 3.181 31 G HA2 0.272 4.232 3.960 -0.000 0.000 0.219 31 G HA3 0.272 4.232 3.960 -0.000 0.000 0.219 31 G C 0.770 175.802 174.900 0.220 0.000 1.182 31 G CA 0.199 45.365 45.100 0.110 0.000 0.791 31 G HN 0.429 nan 8.290 nan 0.000 0.537 32 G N -1.200 107.706 108.800 0.177 0.000 2.136 32 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 32 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 32 G C -0.047 174.908 174.900 0.093 0.000 0.989 32 G CA -0.047 45.128 45.100 0.126 0.000 0.682 32 G HN 0.292 nan 8.290 nan 0.000 0.522 33 F N 0.412 120.373 119.950 0.019 0.000 2.556 33 F HA 0.635 5.162 4.527 -0.000 0.000 0.327 33 F C 0.543 176.372 175.800 0.047 0.000 1.059 33 F CA -1.265 56.756 58.000 0.035 0.000 0.953 33 F CB 1.269 40.289 39.000 0.034 0.000 1.227 33 F HN -0.102 nan 8.300 nan 0.000 0.478 34 E N 1.099 121.430 120.200 0.219 0.000 2.366 34 E HA 0.485 4.835 4.350 -0.000 0.000 0.266 34 E C -0.650 176.101 176.600 0.251 0.000 1.051 34 E CA -0.279 56.232 56.400 0.186 0.000 0.884 34 E CB 1.291 31.081 29.700 0.150 0.000 1.006 34 E HN 0.574 nan 8.360 nan 0.000 0.417 35 A N 3.107 126.026 122.820 0.165 0.000 2.304 35 A HA 0.492 4.812 4.320 -0.000 0.000 0.323 35 A C -0.063 177.590 177.584 0.115 0.000 1.195 35 A CA -0.629 51.502 52.037 0.156 0.000 0.826 35 A CB 0.702 19.757 19.000 0.091 0.000 1.184 35 A HN 0.503 nan 8.150 nan 0.000 0.496 36 R N 2.865 123.452 120.500 0.144 0.000 2.275 36 R HA 0.524 4.864 4.340 -0.000 0.000 0.326 36 R C -1.647 174.704 176.300 0.085 0.000 0.973 36 R CA -0.261 55.856 56.100 0.030 0.000 0.854 36 R CB 0.919 31.125 30.300 -0.157 0.000 1.156 36 R HN 0.475 nan 8.270 nan 0.000 0.487 37 V N 5.979 125.936 119.914 0.072 0.000 2.383 37 V HA 0.494 4.614 4.120 -0.000 0.000 0.275 37 V C 0.050 176.213 176.094 0.113 0.000 1.036 37 V CA -0.467 61.918 62.300 0.141 0.000 0.889 37 V CB 1.149 33.056 31.823 0.139 0.000 0.985 37 V HN 0.683 nan 8.190 nan 0.000 0.459 38 R N 2.278 122.839 120.500 0.102 0.000 2.771 38 R HA 0.671 5.010 4.340 -0.000 0.000 0.274 38 R C -0.261 175.879 176.300 -0.265 0.000 0.987 38 R CA -0.570 55.502 56.100 -0.047 0.000 0.908 38 R CB 2.247 32.509 30.300 -0.062 0.000 1.213 38 R HN 0.688 nan 8.270 nan 0.000 0.468 39 T N -0.545 113.806 114.554 -0.338 0.000 2.768 39 T HA 0.727 5.077 4.350 -0.000 0.000 0.268 39 T C -0.834 173.772 174.700 -0.157 0.000 0.969 39 T CA -0.518 61.263 62.100 -0.532 0.000 1.008 39 T CB 1.223 69.671 68.868 -0.700 0.000 1.371 39 T HN 0.384 nan 8.240 nan 0.000 0.587 40 V N 0.005 119.875 119.914 -0.073 0.000 3.007 40 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 40 V C -2.995 173.038 176.094 -0.101 0.000 1.120 40 V CA -2.557 59.688 62.300 -0.091 0.000 0.980 40 V CB 1.230 32.972 31.823 -0.136 0.000 1.033 40 V HN 0.707 nan 8.190 nan 0.000 0.429 41 P HA 0.445 nan 4.420 nan 0.000 0.274 41 P C 0.005 177.224 177.300 -0.134 0.000 1.231 41 P CA 0.089 62.910 63.100 -0.466 0.000 0.790 41 P CB 0.646 31.930 31.700 -0.695 0.000 0.951 42 A N 1.694 124.496 122.820 -0.029 0.000 2.492 42 A HA 0.380 4.700 4.320 -0.000 0.000 0.236 42 A C 0.425 177.918 177.584 -0.151 0.000 1.078 42 A CA 0.083 52.097 52.037 -0.039 0.000 0.773 42 A CB -0.486 18.526 19.000 0.019 0.000 1.023 42 A HN 0.484 nan 8.150 nan 0.000 0.504 43 V N -0.733 119.062 119.914 -0.199 0.000 3.019 43 V HA 0.972 5.092 4.120 -0.000 0.000 0.317 43 V C -0.073 175.904 176.094 -0.194 0.000 1.094 43 V CA 0.106 62.240 62.300 -0.277 0.000 1.000 43 V CB 1.419 32.970 31.823 -0.453 0.000 1.060 43 V HN 1.893 nan 8.190 nan 0.000 0.443 44 S N 0.280 115.862 115.700 -0.197 0.000 2.615 44 S HA 0.698 5.168 4.470 -0.000 0.000 0.269 44 S C -0.235 174.291 174.600 -0.124 0.000 1.161 44 S CA -0.122 58.001 58.200 -0.129 0.000 0.817 44 S CB 1.255 64.404 63.200 -0.086 0.000 1.131 44 S HN 1.879 nan 8.310 nan 0.000 0.467 60 L N 1.187 122.296 121.223 -0.190 0.000 2.473 60 L HA 0.234 4.574 4.340 -0.000 0.000 0.268 60 L C -0.308 176.416 176.870 -0.244 0.000 1.215 60 L CA -0.230 54.450 54.840 -0.266 0.000 0.823 60 L CB 0.141 42.119 42.059 -0.136 0.000 1.099 60 L HN 0.699 nan 8.230 nan 0.000 0.483 61 Y N 0.582 120.844 120.300 -0.063 0.000 2.309 61 Y HA 0.377 4.927 4.550 -0.000 0.000 0.327 61 Y C 0.697 176.541 175.900 -0.093 0.000 1.172 61 Y CA -0.943 57.102 58.100 -0.091 0.000 1.280 61 Y CB 0.597 39.032 38.460 -0.042 0.000 1.234 61 Y HN 0.555 nan 8.280 nan 0.000 0.512 62 A N 2.128 124.943 122.820 -0.009 0.000 2.407 62 A HA 0.521 4.841 4.320 -0.000 0.000 0.248 62 A C 0.454 178.103 177.584 0.110 0.000 1.082 62 A CA -0.025 51.965 52.037 -0.078 0.000 0.785 62 A CB -0.188 18.559 19.000 -0.423 0.000 1.020 62 A HN 0.794 nan 8.150 nan 0.000 0.489 63 T N -0.353 114.314 114.554 0.189 0.000 2.949 63 T HA 0.539 4.889 4.350 -0.000 0.000 0.287 63 T C 1.106 176.006 174.700 0.333 0.000 1.034 63 T CA -0.740 61.523 62.100 0.271 0.000 1.018 63 T CB 0.660 69.622 68.868 0.156 0.000 1.135 63 T HN 0.364 nan 8.240 nan 0.000 0.532 64 L N 0.273 121.627 121.223 0.218 0.000 2.042 64 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 64 L C 2.913 179.862 176.870 0.132 0.000 1.076 64 L CA 1.348 56.263 54.840 0.125 0.000 0.749 64 L CB -0.581 41.486 42.059 0.015 0.000 0.893 64 L HN 0.709 nan 8.230 nan 0.000 0.432 65 E N 0.179 120.452 120.200 0.122 0.000 2.118 65 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 65 E C 1.769 178.471 176.600 0.171 0.000 0.992 65 E CA 1.125 57.598 56.400 0.121 0.000 0.804 65 E CB -0.318 29.441 29.700 0.097 0.000 0.741 65 E HN 0.489 nan 8.360 nan 0.000 0.458 66 D N 0.581 121.093 120.400 0.186 0.000 2.123 66 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 66 D C 2.063 178.546 176.300 0.304 0.000 0.992 66 D CA 0.680 54.824 54.000 0.241 0.000 0.833 66 D CB -0.199 40.700 40.800 0.166 0.000 0.954 66 D HN 0.117 nan 8.370 nan 0.000 0.455 67 L N 1.023 122.387 121.223 0.236 0.000 2.095 67 L HA -0.054 4.286 4.340 -0.000 0.000 0.204 67 L C 1.935 178.868 176.870 0.104 0.000 1.080 67 L CA 1.638 56.587 54.840 0.183 0.000 0.759 67 L CB -0.257 41.928 42.059 0.209 0.000 0.914 67 L HN -0.183 nan 8.230 nan 0.000 0.439 68 K N -0.400 120.059 120.400 0.099 0.000 2.097 68 K HA -0.086 4.233 4.320 -0.000 0.000 0.206 68 K C 1.376 178.007 176.600 0.052 0.000 1.049 68 K CA 1.487 57.811 56.287 0.061 0.000 0.933 68 K CB -0.156 32.382 32.500 0.064 0.000 0.717 68 K HN 0.387 nan 8.250 nan 0.000 0.442 69 N N 0.640 119.400 118.700 0.099 0.000 2.280 69 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 69 N C 0.268 175.663 175.510 -0.192 0.000 1.109 69 N CA 0.134 53.224 53.050 0.068 0.000 0.855 69 N CB 0.078 38.692 38.487 0.211 0.000 0.974 69 N HN 0.264 nan 8.380 nan 0.000 0.482 70 C N -0.160 118.983 119.300 -0.261 0.000 2.657 70 C HA 0.556 5.016 4.460 -0.000 0.000 0.404 70 C C 2.001 176.766 174.990 -0.374 0.000 1.291 70 C CA -0.766 57.862 59.018 -0.649 0.000 2.218 70 C CB 0.580 28.169 27.740 -0.251 0.000 2.687 70 C HN 0.322 nan 8.230 nan 0.000 0.634 71 A N 2.537 125.133 122.820 -0.373 0.000 2.123 71 A HA 0.577 4.896 4.320 -0.000 0.000 0.214 71 A C 1.144 178.633 177.584 -0.158 0.000 1.152 71 A CA 0.923 52.864 52.037 -0.160 0.000 0.728 71 A CB -0.634 18.363 19.000 -0.006 0.000 0.814 71 A HN 2.057 nan 8.150 nan 0.000 0.464 72 G N -2.004 106.700 108.800 -0.160 0.000 2.451 72 G HA2 0.496 4.456 3.960 -0.000 0.000 0.292 72 G HA3 0.496 4.456 3.960 -0.000 0.000 0.292 72 G C -2.058 172.816 174.900 -0.043 0.000 1.427 72 G CA -0.303 44.735 45.100 -0.104 0.000 0.792 72 G HN 0.746 nan 8.290 nan 0.000 0.498 73 L N 0.218 121.445 121.223 0.006 0.000 2.436 73 L HA 0.909 5.249 4.340 -0.000 0.000 0.268 73 L C -0.273 176.662 176.870 0.109 0.000 0.974 73 L CA -0.631 54.251 54.840 0.069 0.000 0.826 73 L CB 1.873 43.976 42.059 0.073 0.000 1.291 73 L HN 1.375 nan 8.230 nan 0.000 0.406 74 A N 4.786 127.710 122.820 0.173 0.000 2.318 74 A HA 0.748 5.068 4.320 -0.000 0.000 0.317 74 A C -1.603 176.224 177.584 0.406 0.000 1.159 74 A CA -0.437 51.774 52.037 0.290 0.000 0.799 74 A CB 1.067 20.214 19.000 0.246 0.000 1.194 74 A HN 0.745 nan 8.150 nan 0.000 0.479 75 L N 2.860 124.263 121.223 0.300 0.000 2.325 75 L HA 0.800 5.140 4.340 -0.000 0.000 0.281 75 L C 0.188 176.847 176.870 -0.351 0.000 1.004 75 L CA 0.141 55.021 54.840 0.066 0.000 0.823 75 L CB 1.682 43.778 42.059 0.063 0.000 1.236 75 L HN 0.751 nan 8.230 nan 0.000 0.415 76 G N 2.160 110.500 108.800 -0.767 0.000 2.542 76 G HA2 0.654 4.614 3.960 -0.000 0.000 0.311 76 G HA3 0.654 4.614 3.960 -0.000 0.000 0.311 76 G C -1.618 172.970 174.900 -0.521 0.000 1.298 76 G CA -0.402 43.736 45.100 -1.602 0.000 0.973 76 G HN 0.674 nan 8.290 nan 0.000 0.487 77 S N 1.748 117.256 115.700 -0.319 0.000 2.547 77 S HA 0.771 5.241 4.470 -0.000 0.000 0.270 77 S C -3.008 171.606 174.600 0.024 0.000 1.150 77 S CA -1.023 57.160 58.200 -0.028 0.000 0.850 77 S CB 2.503 65.714 63.200 0.017 0.000 1.118 77 S HN 0.440 nan 8.310 nan 0.000 0.461 78 P HA 0.183 nan 4.420 nan 0.000 0.272 78 P C -0.204 177.134 177.300 0.063 0.000 1.223 78 P CA -0.034 63.119 63.100 0.088 0.000 0.784 78 P CB -0.091 31.676 31.700 0.111 0.000 0.923 79 T N 0.494 115.069 114.554 0.035 0.000 2.901 79 T HA 0.253 4.603 4.350 -0.000 0.000 0.301 79 T C 0.403 175.078 174.700 -0.042 0.000 1.012 79 T CA -0.622 61.480 62.100 0.004 0.000 1.135 79 T CB 0.072 68.936 68.868 -0.007 0.000 0.936 79 T HN 0.263 nan 8.240 nan 0.000 0.539 80 R N 2.708 123.192 120.500 -0.027 0.000 2.513 80 R HA 0.247 4.586 4.340 -0.000 0.000 0.283 80 R C -0.688 175.656 176.300 0.073 0.000 1.535 80 R CA -0.808 55.261 56.100 -0.051 0.000 1.315 80 R CB -0.221 30.132 30.300 0.089 0.000 1.163 80 R HN 0.852 nan 8.270 nan 0.000 0.573 81 F N 1.055 121.025 119.950 0.033 0.000 3.074 81 F HA -0.280 4.247 4.527 -0.000 0.000 0.287 81 F C 1.332 177.142 175.800 0.017 0.000 0.932 81 F CA 1.199 59.213 58.000 0.024 0.000 0.995 81 F CB -1.790 37.219 39.000 0.016 0.000 0.966 81 F HN 0.851 nan 8.300 nan 0.000 0.721 82 G N -0.675 108.181 108.800 0.093 0.000 2.179 82 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 82 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 82 G C 0.135 175.068 174.900 0.055 0.000 0.977 82 G CA 0.361 45.502 45.100 0.067 0.000 0.641 82 G HN 0.682 nan 8.290 nan 0.000 0.533 86 S N 0.862 116.486 115.700 -0.126 0.000 2.387 86 S HA -0.098 4.371 4.470 -0.000 0.000 0.230 86 S C -0.569 173.947 174.600 -0.140 0.000 1.035 86 S CA 2.170 60.309 58.200 -0.102 0.000 1.014 86 S CB -1.314 61.838 63.200 -0.079 0.000 0.836 86 S HN 0.510 nan 8.310 nan 0.000 0.466 87 P HA 0.028 nan 4.420 nan 0.000 0.218 87 P C 1.617 178.866 177.300 -0.085 0.000 1.149 87 P CA 0.498 63.432 63.100 -0.277 0.000 0.817 87 P CB -0.073 31.253 31.700 -0.623 0.000 0.785 88 L N -0.345 120.803 121.223 -0.125 0.000 2.131 88 L HA -0.012 4.327 4.340 -0.000 0.000 0.206 88 L C 2.192 179.118 176.870 0.094 0.000 1.087 88 L CA 1.919 56.777 54.840 0.030 0.000 0.767 88 L CB -0.977 41.096 42.059 0.024 0.000 0.917 88 L HN -0.279 nan 8.230 nan 0.000 0.441 89 K N -1.272 119.152 120.400 0.040 0.000 2.103 89 K HA -0.280 4.040 4.320 -0.000 0.000 0.207 89 K C 2.155 178.796 176.600 0.068 0.000 1.048 89 K CA 1.856 58.167 56.287 0.040 0.000 0.930 89 K CB -0.701 31.806 32.500 0.012 0.000 0.716 89 K HN 0.427 nan 8.250 nan 0.000 0.444 90 Y N -0.262 120.022 120.300 -0.027 0.000 2.181 90 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 90 Y C 1.875 177.779 175.900 0.007 0.000 1.146 90 Y CA 1.873 59.956 58.100 -0.028 0.000 1.164 90 Y CB -0.561 37.873 38.460 -0.043 0.000 0.982 90 Y HN 0.156 nan 8.280 nan 0.000 0.515 91 F N 0.313 120.241 119.950 -0.036 0.000 2.095 91 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 91 F C 1.948 177.675 175.800 -0.121 0.000 1.104 91 F CA 1.948 59.889 58.000 -0.098 0.000 1.232 91 F CB -0.627 38.360 39.000 -0.021 0.000 0.987 91 F HN 0.041 nan 8.300 nan 0.000 0.475 92 L N -0.228 120.977 121.223 -0.030 0.000 2.141 92 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 92 L C 1.866 178.624 176.870 -0.186 0.000 1.094 92 L CA 1.219 56.001 54.840 -0.096 0.000 0.763 92 L CB -0.837 41.240 42.059 0.030 0.000 0.908 92 L HN 0.065 nan 8.230 nan 0.000 0.437 93 D N 0.290 120.561 120.400 -0.215 0.000 2.263 93 D HA -0.105 4.534 4.640 -0.000 0.000 0.208 93 D C 1.952 178.080 176.300 -0.287 0.000 0.971 93 D CA 1.151 55.010 54.000 -0.236 0.000 0.867 93 D CB -0.101 40.569 40.800 -0.217 0.000 0.929 93 D HN 0.316 nan 8.370 nan 0.000 0.492 94 G N -0.138 108.425 108.800 -0.395 0.000 3.088 94 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.212 94 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.212 94 G C 1.144 175.880 174.900 -0.273 0.000 1.173 94 G CA 0.599 45.479 45.100 -0.367 0.000 0.779 94 G HN 0.319 nan 8.290 nan 0.000 0.540 95 T N -2.882 111.552 114.554 -0.199 0.000 3.186 95 T HA 0.207 4.557 4.350 -0.000 0.000 0.257 95 T C 2.060 176.832 174.700 0.120 0.000 1.029 95 T CA 0.486 62.552 62.100 -0.056 0.000 0.916 95 T CB 0.323 69.194 68.868 0.005 0.000 1.041 95 T HN -0.012 nan 8.240 nan 0.000 0.562 96 S N 2.591 118.328 115.700 0.062 0.000 2.374 96 S HA -0.202 4.268 4.470 -0.000 0.000 0.227 96 S C 2.430 177.172 174.600 0.236 0.000 1.037 96 S CA 1.820 60.131 58.200 0.184 0.000 1.024 96 S CB -0.597 62.675 63.200 0.119 0.000 0.861 96 S HN 0.906 nan 8.310 nan 0.000 0.456 97 S N 1.666 117.440 115.700 0.123 0.000 2.382 97 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 97 S C 1.751 176.422 174.600 0.118 0.000 1.027 97 S CA 0.947 59.202 58.200 0.092 0.000 0.991 97 S CB -0.584 62.642 63.200 0.043 0.000 0.823 97 S HN 0.265 nan 8.310 nan 0.000 0.469 98 L N 0.088 121.411 121.223 0.167 0.000 2.046 98 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 98 L C 2.370 179.433 176.870 0.321 0.000 1.077 98 L CA 1.616 56.578 54.840 0.202 0.000 0.747 98 L CB -1.161 40.998 42.059 0.166 0.000 0.896 98 L HN 0.583 nan 8.230 nan 0.000 0.432 99 W N 0.145 121.563 121.300 0.197 0.000 2.379 99 W HA -0.153 4.506 4.660 -0.000 0.000 0.307 99 W C 2.187 178.717 176.519 0.019 0.000 1.200 99 W CA 1.343 58.712 57.345 0.039 0.000 1.297 99 W CB -0.339 29.007 29.460 -0.189 0.000 1.140 99 W HN 0.025 nan 8.180 nan 0.000 0.507 100 L N 0.377 121.531 121.223 -0.116 0.000 2.131 100 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 100 L C 2.468 179.215 176.870 -0.205 0.000 1.092 100 L CA 1.964 56.610 54.840 -0.324 0.000 0.759 100 L CB -1.216 40.751 42.059 -0.154 0.000 0.903 100 L HN 0.161 nan 8.230 nan 0.000 0.435 101 T N -3.902 110.605 114.554 -0.077 0.000 3.086 101 T HA 0.248 4.598 4.350 -0.000 0.000 0.250 101 T C 1.334 176.017 174.700 -0.030 0.000 1.074 101 T CA 0.304 62.375 62.100 -0.049 0.000 0.988 101 T CB 0.408 69.270 68.868 -0.010 0.000 0.988 101 T HN 0.424 nan 8.240 nan 0.000 0.530 102 G N 1.178 109.964 108.800 -0.024 0.000 2.221 102 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.265 102 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.265 102 G C 0.908 175.843 174.900 0.058 0.000 1.041 102 G CA 0.442 45.553 45.100 0.018 0.000 0.807 102 G HN 0.547 nan 8.290 nan 0.000 0.502 103 S N -0.687 115.062 115.700 0.081 0.000 2.383 103 S HA -0.019 4.451 4.470 -0.000 0.000 0.229 103 S C 2.057 176.688 174.600 0.052 0.000 1.030 103 S CA 1.408 59.643 58.200 0.060 0.000 1.002 103 S CB -0.079 63.155 63.200 0.057 0.000 0.829 103 S HN 0.556 nan 8.310 nan 0.000 0.467 104 L N 1.293 122.564 121.223 0.080 0.000 2.640 104 L HA 0.237 4.576 4.340 -0.000 0.000 0.230 104 L C -0.183 176.733 176.870 0.077 0.000 1.123 104 L CA -0.264 54.606 54.840 0.051 0.000 0.900 104 L CB 0.065 42.119 42.059 -0.009 0.000 1.146 104 L HN 0.025 nan 8.230 nan 0.000 0.484 105 V N 1.735 121.701 119.914 0.086 0.000 2.557 105 V HA 0.132 4.252 4.120 -0.000 0.000 0.301 105 V C 1.459 177.580 176.094 0.045 0.000 1.026 105 V CA 1.335 63.679 62.300 0.072 0.000 1.137 105 V CB 0.192 32.047 31.823 0.053 0.000 0.917 105 V HN 0.687 nan 8.190 nan 0.000 0.484 106 G N 4.072 112.898 108.800 0.044 0.000 2.176 106 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.253 106 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.253 106 G C 0.211 175.122 174.900 0.018 0.000 0.979 106 G CA 0.151 45.268 45.100 0.028 0.000 0.641 106 G HN 0.625 nan 8.290 nan 0.000 0.530 107 K N 1.867 122.278 120.400 0.018 0.000 2.249 107 K HA 0.440 4.760 4.320 -0.000 0.000 0.280 107 K C -2.258 174.342 176.600 0.000 0.000 1.033 107 K CA -1.665 54.621 56.287 -0.003 0.000 0.946 107 K CB 1.369 33.863 32.500 -0.010 0.000 1.005 107 K HN 0.098 nan 8.250 nan 0.000 0.469 108 P HA 0.095 nan 4.420 nan 0.000 0.271 108 P C -1.321 175.979 177.300 0.000 0.000 1.218 108 P CA -0.280 62.811 63.100 -0.015 0.000 0.780 108 P CB 1.113 32.783 31.700 -0.049 0.000 0.901 109 A N 1.127 123.964 122.820 0.028 0.000 2.574 109 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 109 A C -1.369 176.260 177.584 0.074 0.000 1.062 109 A CA -0.373 51.696 52.037 0.054 0.000 0.686 109 A CB 1.642 20.685 19.000 0.071 0.000 1.285 109 A HN 0.626 nan 8.150 nan 0.000 0.403 110 A N 0.043 122.925 122.820 0.102 0.000 2.583 110 A HA 0.935 5.255 4.320 -0.000 0.000 0.289 110 A C -0.566 177.131 177.584 0.188 0.000 1.151 110 A CA -0.012 52.103 52.037 0.130 0.000 0.695 110 A CB 1.021 20.087 19.000 0.110 0.000 1.290 110 A HN 2.378 nan 8.150 nan 0.000 0.419 111 V N -1.804 118.236 119.914 0.211 0.000 3.074 111 V HA 1.008 5.127 4.120 -0.000 0.000 0.314 111 V C -0.771 175.538 176.094 0.359 0.000 1.117 111 V CA -0.939 61.499 62.300 0.231 0.000 1.014 111 V CB 1.351 33.250 31.823 0.126 0.000 1.057 111 V HN 1.666 nan 8.190 nan 0.000 0.438 112 F N -0.202 119.801 119.950 0.088 0.000 2.619 112 F HA 0.955 5.482 4.527 -0.000 0.000 0.308 112 F C -0.450 175.406 175.800 0.094 0.000 1.097 112 F CA -0.223 57.826 58.000 0.083 0.000 0.953 112 F CB 1.719 40.753 39.000 0.057 0.000 1.287 112 F HN 0.890 nan 8.300 nan 0.000 0.446 113 T N -0.981 113.711 114.554 0.230 0.000 2.883 113 T HA 0.733 5.083 4.350 -0.000 0.000 0.296 113 T C -1.185 173.637 174.700 0.202 0.000 1.117 113 T CA -0.877 61.302 62.100 0.131 0.000 1.006 113 T CB 1.611 70.539 68.868 0.100 0.000 1.191 113 T HN 0.941 nan 8.240 nan 0.000 0.508 114 S N -0.289 115.508 115.700 0.163 0.000 2.568 114 S HA 0.808 5.278 4.470 -0.000 0.000 0.293 114 S C -1.042 173.611 174.600 0.089 0.000 1.089 114 S CA -0.466 57.840 58.200 0.177 0.000 0.945 114 S CB 1.885 65.234 63.200 0.249 0.000 1.077 114 S HN 1.090 nan 8.310 nan 0.000 0.485 115 T N 1.338 115.919 114.554 0.045 0.000 2.916 115 T HA 0.669 5.019 4.350 -0.000 0.000 0.305 115 T C 0.177 174.868 174.700 -0.015 0.000 1.119 115 T CA 0.089 62.211 62.100 0.036 0.000 1.008 115 T CB 1.353 70.265 68.868 0.073 0.000 1.129 115 T HN 0.820 nan 8.240 nan 0.000 0.480 116 A N 2.508 125.310 122.820 -0.029 0.000 2.308 116 A HA 0.503 4.823 4.320 -0.000 0.000 0.217 116 A C 1.029 178.667 177.584 0.090 0.000 1.216 116 A CA -0.014 51.970 52.037 -0.088 0.000 0.864 116 A CB -0.023 18.917 19.000 -0.099 0.000 0.902 116 A HN 0.641 nan 8.150 nan 0.000 0.499 117 S N -0.769 115.008 115.700 0.128 0.000 2.565 117 S HA 0.558 5.027 4.470 -0.000 0.000 0.290 117 S C 0.702 175.308 174.600 0.010 0.000 1.150 117 S CA -0.595 57.652 58.200 0.078 0.000 1.058 117 S CB 0.789 63.998 63.200 0.016 0.000 1.032 117 S HN 0.315 nan 8.310 nan 0.000 0.510 118 L N 3.344 124.406 121.223 -0.268 0.000 2.509 118 L HA 0.198 4.538 4.340 -0.000 0.000 0.222 118 L C 0.474 176.955 176.870 -0.649 0.000 1.123 118 L CA 0.399 54.863 54.840 -0.626 0.000 0.856 118 L CB -0.123 41.440 42.059 -0.826 0.000 0.985 118 L HN 0.708 nan 8.230 nan 0.000 0.456 119 H N -0.176 118.867 119.070 -0.045 0.000 2.502 119 H HA 0.462 5.017 4.556 -0.000 0.000 0.268 119 H C 0.815 176.131 175.328 -0.020 0.000 1.177 119 H CA 0.445 56.472 56.048 -0.035 0.000 0.961 119 H CB 0.144 29.895 29.762 -0.018 0.000 1.737 119 H HN 0.254 nan 8.280 nan 0.000 0.569 120 G N -0.184 108.632 108.800 0.026 0.000 2.698 120 G HA2 0.003 3.963 3.960 -0.000 0.000 0.225 120 G HA3 0.003 3.963 3.960 -0.000 0.000 0.225 120 G C 0.645 175.566 174.900 0.034 0.000 1.345 120 G CA 0.058 45.176 45.100 0.030 0.000 0.871 120 G HN 0.960 nan 8.290 nan 0.000 0.540 121 G N -2.439 106.382 108.800 0.035 0.000 2.316 121 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.203 121 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.203 121 G C 1.148 176.068 174.900 0.032 0.000 0.999 121 G CA 1.095 46.213 45.100 0.030 0.000 0.649 121 G HN 1.131 nan 8.290 nan 0.000 0.489 122 Q N 0.351 120.179 119.800 0.047 0.000 2.084 122 Q HA -0.020 4.320 4.340 -0.000 0.000 0.202 122 Q C 2.261 178.301 176.000 0.067 0.000 0.978 122 Q CA 1.613 57.455 55.803 0.065 0.000 0.844 122 Q CB -0.132 28.660 28.738 0.090 0.000 0.898 122 Q HN 0.725 nan 8.270 nan 0.000 0.426 123 E N -0.150 120.092 120.200 0.071 0.000 2.077 123 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 123 E C 2.128 178.688 176.600 -0.067 0.000 0.989 123 E CA 1.732 58.170 56.400 0.064 0.000 0.800 123 E CB 0.019 29.781 29.700 0.102 0.000 0.746 123 E HN 0.483 nan 8.360 nan 0.000 0.452 124 T N -1.871 112.655 114.554 -0.046 0.000 2.942 124 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 124 T C 2.043 176.717 174.700 -0.042 0.000 1.062 124 T CA 1.250 63.306 62.100 -0.072 0.000 1.139 124 T CB -0.378 68.468 68.868 -0.038 0.000 0.883 124 T HN -0.054 nan 8.240 nan 0.000 0.468 125 T N 2.394 116.944 114.554 -0.006 0.000 2.684 125 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 125 T C 2.135 176.838 174.700 0.006 0.000 1.036 125 T CA 1.673 63.778 62.100 0.009 0.000 1.148 125 T CB -0.423 68.460 68.868 0.024 0.000 0.863 125 T HN 0.514 nan 8.240 nan 0.000 0.436 126 Q N 0.146 119.957 119.800 0.018 0.000 2.061 126 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 126 Q C 2.358 178.357 176.000 -0.002 0.000 0.984 126 Q CA 1.302 57.130 55.803 0.043 0.000 0.846 126 Q CB -0.420 28.387 28.738 0.115 0.000 0.902 126 Q HN 0.300 nan 8.270 nan 0.000 0.421 127 L N 1.101 122.260 121.223 -0.106 0.000 2.042 127 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 127 L C 1.401 178.243 176.870 -0.047 0.000 1.076 127 L CA 1.511 56.267 54.840 -0.140 0.000 0.749 127 L CB -0.718 41.182 42.059 -0.265 0.000 0.893 127 L HN 0.195 nan 8.230 nan 0.000 0.432 131 L N 2.015 123.287 121.223 0.082 0.000 1.994 131 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 131 L C -0.338 176.646 176.870 0.190 0.000 1.071 131 L CA 1.750 56.670 54.840 0.133 0.000 0.745 131 L CB -1.706 40.397 42.059 0.074 0.000 0.892 131 L HN 0.224 nan 8.230 nan 0.000 0.431 132 P HA -0.169 nan 4.420 nan 0.000 0.218 132 P C 1.927 179.352 177.300 0.208 0.000 1.148 132 P CA 1.486 64.629 63.100 0.071 0.000 0.822 132 P CB -0.007 31.715 31.700 0.037 0.000 0.784 133 L N -1.203 120.128 121.223 0.180 0.000 2.046 133 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 133 L C 2.784 179.772 176.870 0.197 0.000 1.077 133 L CA 1.313 56.266 54.840 0.188 0.000 0.747 133 L CB -1.094 41.046 42.059 0.134 0.000 0.896 133 L HN -0.081 nan 8.230 nan 0.000 0.432 134 L N -1.272 120.050 121.223 0.166 0.000 2.093 134 L HA -0.187 4.152 4.340 -0.000 0.000 0.208 134 L C 2.706 179.634 176.870 0.097 0.000 1.085 134 L CA 0.863 55.773 54.840 0.116 0.000 0.755 134 L CB -0.755 41.347 42.059 0.071 0.000 0.904 134 L HN 0.331 nan 8.230 nan 0.000 0.435 135 H N -0.999 118.098 119.070 0.044 0.000 2.387 135 H HA -0.158 4.397 4.556 -0.000 0.000 0.299 135 H C 1.649 177.028 175.328 0.084 0.000 1.099 135 H CA 1.312 57.359 56.048 -0.003 0.000 1.315 135 H CB 0.080 29.720 29.762 -0.205 0.000 1.380 135 H HN 0.420 nan 8.280 nan 0.000 0.513 136 H N 0.174 119.397 119.070 0.256 0.000 2.547 136 H HA 0.112 4.668 4.556 -0.000 0.000 0.266 136 H C 1.207 176.639 175.328 0.173 0.000 0.988 136 H CA 0.720 56.922 56.048 0.258 0.000 1.147 136 H CB 0.114 29.981 29.762 0.174 0.000 1.365 136 H HN 0.519 nan 8.280 nan 0.000 0.589 140 V N 1.508 121.456 119.914 0.056 0.000 2.546 140 V HA 0.813 4.933 4.120 -0.000 0.000 0.284 140 V C -0.177 175.954 176.094 0.061 0.000 1.050 140 V CA -0.357 61.984 62.300 0.068 0.000 0.981 140 V CB 1.428 33.303 31.823 0.086 0.000 0.990 140 V HN 0.584 nan 8.190 nan 0.000 0.474 141 L N 3.451 124.712 121.223 0.062 0.000 2.415 141 L HA 1.156 5.496 4.340 -0.000 0.000 0.256 141 L C 0.091 176.999 176.870 0.064 0.000 1.010 141 L CA 0.162 55.032 54.840 0.051 0.000 0.826 141 L CB 1.359 43.434 42.059 0.028 0.000 1.405 141 L HN 0.896 nan 8.230 nan 0.000 0.410 142 G N 0.448 109.276 108.800 0.047 0.000 3.259 142 G HA2 0.650 4.610 3.960 -0.000 0.000 0.178 142 G HA3 0.650 4.610 3.960 -0.000 0.000 0.178 142 G C -1.023 173.887 174.900 0.017 0.000 1.129 142 G CA -0.878 44.249 45.100 0.045 0.000 0.816 142 G HN 0.623 nan 8.290 nan 0.000 0.634 143 I N 2.988 123.556 120.570 -0.002 0.000 2.330 143 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 143 I C -2.004 174.104 176.117 -0.016 0.000 1.001 143 I CA -1.638 59.657 61.300 -0.008 0.000 1.193 143 I CB 1.962 39.959 38.000 -0.006 0.000 1.345 143 I HN 0.198 nan 8.210 nan 0.000 0.461 144 P HA 0.074 nan 4.420 nan 0.000 0.274 144 P C -0.581 176.746 177.300 0.044 0.000 1.246 144 P CA -0.199 62.917 63.100 0.026 0.000 0.795 144 P CB 0.720 32.437 31.700 0.029 0.000 1.006 159 P HA 0.124 nan 4.420 nan 0.000 0.226 159 P C 0.545 177.635 177.300 -0.351 0.000 1.153 159 P CA 0.731 63.606 63.100 -0.374 0.000 0.777 159 P CB -0.231 31.095 31.700 -0.623 0.000 0.794 160 Y N -0.987 119.351 120.300 0.063 0.000 2.462 160 Y HA 0.476 5.026 4.550 -0.000 0.000 0.261 160 Y C 1.558 177.505 175.900 0.077 0.000 1.146 160 Y CA 0.326 58.465 58.100 0.065 0.000 1.283 160 Y CB 0.083 38.580 38.460 0.061 0.000 1.090 160 Y HN -0.087 nan 8.280 nan 0.000 0.526 161 G N -0.748 108.165 108.800 0.188 0.000 2.320 161 G HA2 0.470 4.430 3.960 -0.000 0.000 0.297 161 G HA3 0.470 4.430 3.960 -0.000 0.000 0.297 161 G C -1.680 173.317 174.900 0.163 0.000 1.344 161 G CA -0.625 44.584 45.100 0.183 0.000 0.851 161 G HN 0.202 nan 8.290 nan 0.000 0.567 162 A N -0.193 122.739 122.820 0.185 0.000 2.327 162 A HA 0.852 5.172 4.320 -0.000 0.000 0.283 162 A C 0.492 178.199 177.584 0.204 0.000 1.127 162 A CA 0.337 52.467 52.037 0.155 0.000 0.810 162 A CB 0.732 19.790 19.000 0.096 0.000 1.066 162 A HN 1.502 nan 8.150 nan 0.000 0.492 163 S N -0.248 115.557 115.700 0.176 0.000 2.599 163 S HA 0.735 5.204 4.470 -0.000 0.000 0.294 163 S C -0.988 173.761 174.600 0.249 0.000 1.094 163 S CA -0.447 57.871 58.200 0.197 0.000 0.931 163 S CB 1.456 64.749 63.200 0.155 0.000 1.093 163 S HN 0.990 nan 8.310 nan 0.000 0.488 164 H N 0.358 119.505 119.070 0.128 0.000 3.086 164 H HA 0.488 5.044 4.556 -0.000 0.000 0.353 164 H C -2.147 173.280 175.328 0.165 0.000 1.134 164 H CA -0.645 55.477 56.048 0.123 0.000 1.248 164 H CB 0.545 30.356 29.762 0.082 0.000 1.878 164 H HN 0.460 nan 8.280 nan 0.000 0.527 165 F N 4.719 124.391 119.950 -0.463 0.000 2.405 165 F HA 0.588 5.115 4.527 -0.000 0.000 0.355 165 F C 0.229 175.551 175.800 -0.797 0.000 1.121 165 F CA -0.132 57.585 58.000 -0.472 0.000 1.112 165 F CB 1.083 39.950 39.000 -0.221 0.000 1.126 165 F HN 0.725 nan 8.300 nan 0.000 0.481 166 A N 4.592 126.692 122.820 -1.199 0.000 2.308 166 A HA 0.538 4.858 4.320 -0.000 0.000 0.217 166 A C 1.097 178.194 177.584 -0.811 0.000 1.216 166 A CA 0.362 51.912 52.037 -0.812 0.000 0.864 166 A CB -1.267 17.546 19.000 -0.312 0.000 0.902 166 A HN 1.713 nan 8.150 nan 0.000 0.499 167 G N -2.071 105.781 108.800 -1.579 0.000 2.787 167 G HA2 0.182 4.142 3.960 -0.000 0.000 0.685 167 G HA3 0.182 4.142 3.960 -0.000 0.000 0.685 167 G C 0.887 175.509 174.900 -0.464 0.000 1.437 167 G CA -0.234 44.289 45.100 -0.961 0.000 0.872 167 G HN 1.395 nan 8.290 nan 0.000 0.566 168 A N -0.073 122.638 122.820 -0.181 0.000 1.986 168 A HA -0.008 4.311 4.320 -0.000 0.000 0.220 168 A C 1.962 179.465 177.584 -0.135 0.000 1.171 168 A CA 2.661 54.642 52.037 -0.094 0.000 0.640 168 A CB -0.518 18.467 19.000 -0.025 0.000 0.811 168 A HN 1.578 nan 8.150 nan 0.000 0.451 169 D N -3.378 116.928 120.400 -0.158 0.000 2.339 169 D HA 0.349 4.989 4.640 -0.000 0.000 0.217 169 D C 1.164 177.337 176.300 -0.211 0.000 1.050 169 D CA 0.780 54.679 54.000 -0.169 0.000 0.856 169 D CB -0.194 40.533 40.800 -0.122 0.000 0.922 169 D HN 0.621 nan 8.370 nan 0.000 0.518 170 G N 0.518 109.190 108.800 -0.213 0.000 2.189 170 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.267 170 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.267 170 G C 0.962 175.811 174.900 -0.085 0.000 0.975 170 G CA 0.598 45.603 45.100 -0.157 0.000 0.644 170 G HN 0.375 nan 8.290 nan 0.000 0.537 171 K N -0.252 120.088 120.400 -0.099 0.000 2.414 171 K HA 0.276 4.595 4.320 -0.000 0.000 0.204 171 K C 1.148 177.726 176.600 -0.037 0.000 1.026 171 K CA -0.343 55.916 56.287 -0.047 0.000 1.108 171 K CB 0.471 32.947 32.500 -0.040 0.000 0.855 171 K HN 0.421 nan 8.250 nan 0.000 0.517 172 R N 1.306 121.760 120.500 -0.077 0.000 2.484 172 R HA 0.075 4.415 4.340 -0.000 0.000 0.293 172 R C -0.581 175.774 176.300 0.091 0.000 1.023 172 R CA 0.283 56.357 56.100 -0.043 0.000 1.037 172 R CB 0.319 30.514 30.300 -0.175 0.000 0.951 172 R HN 0.007 nan 8.270 nan 0.000 0.418 173 S N 3.979 119.716 115.700 0.063 0.000 2.568 173 S HA 0.046 4.516 4.470 -0.000 0.000 0.282 173 S C -0.111 174.560 174.600 0.117 0.000 1.338 173 S CA -0.629 57.599 58.200 0.047 0.000 1.045 173 S CB 0.472 63.678 63.200 0.009 0.000 0.873 173 S HN 0.386 nan 8.310 nan 0.000 0.516 174 L N 3.602 124.802 121.223 -0.037 0.000 2.540 174 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 174 L C 0.743 177.636 176.870 0.037 0.000 1.212 174 L CA 0.296 55.115 54.840 -0.034 0.000 0.893 174 L CB -0.308 41.643 42.059 -0.180 0.000 1.138 174 L HN 0.679 nan 8.230 nan 0.000 0.491 175 D N 1.041 121.506 120.400 0.107 0.000 2.433 175 D HA 0.032 4.672 4.640 -0.000 0.000 0.255 175 D C 0.912 177.189 176.300 -0.038 0.000 1.226 175 D CA -0.396 53.644 54.000 0.066 0.000 1.015 175 D CB 0.293 41.192 40.800 0.165 0.000 1.091 175 D HN 0.629 nan 8.370 nan 0.000 0.527 176 E N -1.092 118.992 120.200 -0.192 0.000 2.085 176 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 176 E C 1.578 177.980 176.600 -0.330 0.000 0.994 176 E CA 1.181 57.380 56.400 -0.335 0.000 0.801 176 E CB -0.045 29.359 29.700 -0.493 0.000 0.743 176 E HN 0.518 nan 8.360 nan 0.000 0.453 177 H N -0.067 119.006 119.070 0.004 0.000 2.372 177 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 177 H C 1.975 177.306 175.328 0.005 0.000 1.065 177 H CA 1.232 57.279 56.048 -0.001 0.000 1.364 177 H CB -0.143 29.620 29.762 0.003 0.000 1.406 177 H HN 0.324 nan 8.280 nan 0.000 0.521 178 E N 0.957 121.243 120.200 0.143 0.000 2.077 178 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 178 E C 2.367 178.975 176.600 0.013 0.000 0.989 178 E CA 0.750 57.210 56.400 0.100 0.000 0.800 178 E CB -0.020 29.777 29.700 0.163 0.000 0.746 178 E HN 0.218 nan 8.360 nan 0.000 0.452 179 L N 0.751 121.956 121.223 -0.028 0.000 2.027 179 L HA -0.161 4.178 4.340 -0.000 0.000 0.206 179 L C 2.345 179.175 176.870 -0.067 0.000 1.074 179 L CA 1.464 56.260 54.840 -0.073 0.000 0.745 179 L CB -0.310 41.697 42.059 -0.086 0.000 0.898 179 L HN 0.087 nan 8.230 nan 0.000 0.433 180 T N 0.378 114.897 114.554 -0.057 0.000 2.720 180 T HA -0.207 4.142 4.350 -0.000 0.000 0.268 180 T C 1.869 176.547 174.700 -0.038 0.000 1.037 180 T CA 1.819 63.889 62.100 -0.050 0.000 1.144 180 T CB -0.290 68.549 68.868 -0.048 0.000 0.864 180 T HN 0.280 nan 8.240 nan 0.000 0.444 181 L N 0.114 121.325 121.223 -0.019 0.000 2.109 181 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 181 L C 2.888 179.734 176.870 -0.040 0.000 1.086 181 L CA 0.721 55.551 54.840 -0.016 0.000 0.760 181 L CB -0.638 41.429 42.059 0.014 0.000 0.910 181 L HN 0.389 nan 8.230 nan 0.000 0.437 182 C N -0.013 119.248 119.300 -0.065 0.000 2.413 182 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 182 C C 2.972 177.885 174.990 -0.127 0.000 1.236 182 C CA 0.808 59.748 59.018 -0.129 0.000 1.735 182 C CB -0.884 26.750 27.740 -0.176 0.000 2.031 182 C HN 0.438 nan 8.230 nan 0.000 0.474 183 R N 0.782 121.223 120.500 -0.098 0.000 2.081 183 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 183 R C 2.389 178.651 176.300 -0.063 0.000 1.131 183 R CA 1.541 57.592 56.100 -0.082 0.000 0.960 183 R CB -0.531 29.729 30.300 -0.067 0.000 0.856 183 R HN 0.554 nan 8.270 nan 0.000 0.436 184 A N 1.302 124.090 122.820 -0.052 0.000 1.902 184 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 184 A C 2.083 179.643 177.584 -0.039 0.000 1.181 184 A CA 1.098 53.112 52.037 -0.039 0.000 0.623 184 A CB -0.449 18.531 19.000 -0.033 0.000 0.818 184 A HN 0.214 nan 8.150 nan 0.000 0.443 185 L N 0.052 121.247 121.223 -0.046 0.000 2.017 185 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 185 L C 2.455 179.294 176.870 -0.052 0.000 1.073 185 L CA 2.326 57.142 54.840 -0.039 0.000 0.745 185 L CB -1.130 40.906 42.059 -0.038 0.000 0.894 185 L HN 0.312 nan 8.230 nan 0.000 0.432 186 G N -0.995 107.759 108.800 -0.076 0.000 2.418 186 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.217 186 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.217 186 G C 1.742 176.610 174.900 -0.053 0.000 1.158 186 G CA 0.897 45.954 45.100 -0.072 0.000 0.771 186 G HN 0.423 nan 8.290 nan 0.000 0.545 187 K N 0.182 120.557 120.400 -0.041 0.000 2.057 187 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 187 K C 2.542 179.121 176.600 -0.034 0.000 1.049 187 K CA 1.070 57.343 56.287 -0.024 0.000 0.931 187 K CB -0.159 32.332 32.500 -0.015 0.000 0.714 187 K HN 0.240 nan 8.250 nan 0.000 0.440 188 R N 0.548 121.026 120.500 -0.038 0.000 2.075 188 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 188 R C 2.311 178.572 176.300 -0.067 0.000 1.126 188 R CA 1.123 57.200 56.100 -0.038 0.000 0.963 188 R CB -0.187 30.098 30.300 -0.025 0.000 0.858 188 R HN 0.195 nan 8.270 nan 0.000 0.435 189 L N 0.112 121.287 121.223 -0.080 0.000 2.012 189 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 189 L C 2.688 179.407 176.870 -0.250 0.000 1.073 189 L CA 1.519 56.283 54.840 -0.125 0.000 0.748 189 L CB -0.571 41.428 42.059 -0.099 0.000 0.891 189 L HN 0.324 nan 8.230 nan 0.000 0.431 190 A N -0.192 122.469 122.820 -0.265 0.000 1.877 190 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 190 A C 2.158 179.531 177.584 -0.352 0.000 1.186 190 A CA 1.720 53.463 52.037 -0.490 0.000 0.620 190 A CB -0.505 18.419 19.000 -0.127 0.000 0.822 190 A HN 0.452 nan 8.150 nan 0.000 0.443 191 E N -0.858 119.278 120.200 -0.106 0.000 2.110 191 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 191 E C 2.051 178.628 176.600 -0.039 0.000 0.988 191 E CA 1.568 57.959 56.400 -0.014 0.000 0.804 191 E CB -0.286 29.418 29.700 0.006 0.000 0.745 191 E HN 0.622 nan 8.360 nan 0.000 0.458 192 T N 0.846 115.347 114.554 -0.087 0.000 2.777 192 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 192 T C 2.037 176.684 174.700 -0.089 0.000 1.040 192 T CA 1.111 63.171 62.100 -0.068 0.000 1.141 192 T CB -0.217 68.612 68.868 -0.064 0.000 0.868 192 T HN 0.242 nan 8.240 nan 0.000 0.444 193 A N 1.559 124.252 122.820 -0.212 0.000 1.908 193 A HA 0.040 4.360 4.320 -0.000 0.000 0.218 193 A C 2.621 180.202 177.584 -0.005 0.000 1.181 193 A CA 2.003 53.900 52.037 -0.234 0.000 0.627 193 A CB -1.463 17.162 19.000 -0.626 0.000 0.818 193 A HN 0.512 nan 8.150 nan 0.000 0.445 194 G N -0.400 108.450 108.800 0.082 0.000 2.446 194 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 194 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 194 G C 1.697 176.685 174.900 0.148 0.000 1.168 194 G CA 1.196 46.489 45.100 0.322 0.000 0.771 194 G HN 0.587 nan 8.290 nan 0.000 0.551 195 K N -0.145 120.302 120.400 0.078 0.000 2.026 195 K HA 0.067 4.386 4.320 -0.000 0.000 0.208 195 K C 2.525 179.151 176.600 0.044 0.000 1.048 195 K CA 0.870 57.187 56.287 0.050 0.000 0.929 195 K CB -0.318 32.199 32.500 0.028 0.000 0.713 195 K HN 0.257 nan 8.250 nan 0.000 0.439 196 L N -0.123 121.121 121.223 0.035 0.000 2.131 196 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 196 L C 2.340 179.236 176.870 0.043 0.000 1.092 196 L CA 1.191 56.048 54.840 0.029 0.000 0.759 196 L CB -0.434 41.633 42.059 0.014 0.000 0.903 196 L HN 0.341 nan 8.230 nan 0.000 0.435 197 G N -2.122 106.720 108.800 0.071 0.000 2.683 197 G HA2 0.136 4.096 3.960 -0.000 0.000 0.213 197 G HA3 0.136 4.096 3.960 -0.000 0.000 0.213 197 G C 0.448 175.384 174.900 0.059 0.000 1.142 197 G CA 0.654 45.801 45.100 0.078 0.000 0.793 197 G HN 0.273 nan 8.290 nan 0.000 0.534 198 S N 0.000 115.734 115.700 0.056 0.000 2.498 198 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 198 S CA 0.000 58.223 58.200 0.039 0.000 1.107 198 S CB 0.000 63.218 63.200 0.030 0.000 0.593 198 S HN 0.000 nan 8.310 nan 0.000 0.517