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 8at1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.907 174.900 0.012 0.000 0.946 8 G CA 0.000 45.107 45.100 0.012 0.000 0.502 9 V N 0.644 120.564 119.914 0.010 0.000 0.690 9 V HA -0.261 3.859 4.120 -0.000 0.000 0.092 9 V C 0.604 176.703 176.094 0.008 0.000 0.775 9 V CA 1.585 63.889 62.300 0.007 0.000 3.098 9 V CB -1.182 30.644 31.823 0.004 0.000 0.186 9 V HN 1.025 nan 8.190 nan 0.000 0.077 10 E N -1.105 119.099 120.200 0.007 0.000 2.407 10 E HA 0.660 5.010 4.350 -0.000 0.000 0.279 10 E C -0.560 176.052 176.600 0.021 0.000 1.012 10 E CA 0.046 56.453 56.400 0.012 0.000 0.800 10 E CB 2.171 31.871 29.700 0.001 0.000 1.276 10 E HN 1.224 nan 8.360 nan 0.000 0.452 11 A N 2.268 125.116 122.820 0.047 0.000 2.401 11 A HA 0.572 4.892 4.320 -0.000 0.000 0.259 11 A C -0.129 177.471 177.584 0.026 0.000 1.103 11 A CA -0.140 51.958 52.037 0.101 0.000 0.789 11 A CB 0.157 19.269 19.000 0.186 0.000 1.035 11 A HN 0.465 nan 8.150 nan 0.000 0.491 12 I N 2.101 122.627 120.570 -0.074 0.000 2.569 12 I HA 0.343 4.512 4.170 -0.000 0.000 0.290 12 I C 0.516 176.251 176.117 -0.637 0.000 1.088 12 I CA -0.644 60.501 61.300 -0.258 0.000 1.047 12 I CB 1.919 39.819 38.000 -0.167 0.000 1.237 12 I HN 0.922 nan 8.210 nan 0.000 0.421 13 K N 6.125 126.046 120.400 -0.799 0.000 1.975 13 K HA 0.103 4.423 4.320 -0.000 0.000 0.210 13 K C 0.605 176.938 176.600 -0.446 0.000 1.041 13 K CA 0.904 56.585 56.287 -1.010 0.000 0.942 13 K CB 0.289 32.439 32.500 -0.583 0.000 0.729 13 K HN 0.618 nan 8.250 nan 0.000 0.439 14 R N -1.015 119.322 120.500 -0.271 0.000 2.621 14 R HA 0.394 4.734 4.340 -0.000 0.000 0.284 14 R C -0.989 175.139 176.300 -0.286 0.000 0.998 14 R CA 0.012 56.003 56.100 -0.181 0.000 0.895 14 R CB 2.087 32.367 30.300 -0.033 0.000 1.195 14 R HN 0.543 nan 8.270 nan 0.000 0.450 15 G N 0.728 109.243 108.800 -0.474 0.000 2.491 15 G HA2 0.040 4.000 3.960 -0.000 0.000 0.183 15 G HA3 0.040 4.000 3.960 -0.000 0.000 0.183 15 G C -1.464 173.047 174.900 -0.647 0.000 1.221 15 G CA -0.520 44.165 45.100 -0.692 0.000 0.996 15 G HN 0.475 nan 8.290 nan 0.000 0.474 16 T N 0.210 114.520 114.554 -0.406 0.000 2.848 16 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 16 T C -0.933 173.671 174.700 -0.159 0.000 0.995 16 T CA -0.237 61.714 62.100 -0.248 0.000 0.970 16 T CB 1.844 70.585 68.868 -0.211 0.000 0.976 16 T HN 0.800 nan 8.240 nan 0.000 0.441 17 V N 5.020 124.863 119.914 -0.119 0.000 2.304 17 V HA 0.390 4.510 4.120 -0.000 0.000 0.278 17 V C -0.414 175.633 176.094 -0.079 0.000 1.018 17 V CA -0.810 61.434 62.300 -0.093 0.000 0.814 17 V CB 0.777 32.546 31.823 -0.089 0.000 1.021 17 V HN 0.757 nan 8.190 nan 0.000 0.440 18 I N 4.514 125.048 120.570 -0.061 0.000 2.436 18 I HA 0.294 4.464 4.170 -0.000 0.000 0.289 18 I C 0.239 176.322 176.117 -0.056 0.000 1.083 18 I CA 0.530 61.802 61.300 -0.046 0.000 1.372 18 I CB 0.524 38.513 38.000 -0.018 0.000 1.408 18 I HN 0.639 nan 8.210 nan 0.000 0.516 19 D N 3.963 124.303 120.400 -0.099 0.000 2.350 19 D HA 0.423 5.063 4.640 -0.000 0.000 0.238 19 D C -0.251 175.972 176.300 -0.129 0.000 0.989 19 D CA -0.428 53.464 54.000 -0.180 0.000 0.921 19 D CB 0.658 41.259 40.800 -0.331 0.000 1.297 19 D HN 0.617 nan 8.370 nan 0.000 0.490 20 H N -0.086 118.994 119.070 0.018 0.000 2.826 20 H HA -0.161 4.395 4.556 -0.000 0.000 0.306 20 H C -0.524 174.822 175.328 0.030 0.000 1.235 20 H CA -0.134 55.927 56.048 0.022 0.000 1.150 20 H CB -1.485 28.288 29.762 0.018 0.000 1.409 20 H HN 0.232 nan 8.280 nan 0.000 0.420 21 I N 1.574 122.222 120.570 0.130 0.000 2.416 21 I HA 0.144 4.314 4.170 -0.000 0.000 0.288 21 I C -1.737 174.440 176.117 0.099 0.000 1.051 21 I CA -1.829 59.534 61.300 0.106 0.000 1.375 21 I CB 0.453 38.507 38.000 0.090 0.000 1.407 21 I HN -0.061 nan 8.210 nan 0.000 0.516 22 P HA -0.050 nan 4.420 nan 0.000 0.261 22 P C -0.578 176.766 177.300 0.073 0.000 1.165 22 P CA 0.092 63.238 63.100 0.075 0.000 0.759 22 P CB 0.376 32.122 31.700 0.077 0.000 0.772 23 A N 3.983 126.838 122.820 0.057 0.000 2.540 23 A HA 0.070 4.390 4.320 -0.000 0.000 0.239 23 A C 0.982 178.597 177.584 0.052 0.000 1.061 23 A CA 0.572 52.639 52.037 0.050 0.000 0.758 23 A CB -0.460 18.561 19.000 0.034 0.000 0.991 23 A HN 0.598 nan 8.150 nan 0.000 0.502 24 Q N -0.028 119.805 119.800 0.055 0.000 2.511 24 Q HA -0.198 4.142 4.340 -0.000 0.000 0.151 24 Q C 0.748 176.805 176.000 0.095 0.000 0.589 24 Q CA 2.093 57.933 55.803 0.061 0.000 1.260 24 Q CB -1.951 26.816 28.738 0.047 0.000 1.087 24 Q HN 0.798 nan 8.270 nan 0.000 1.060 25 I N -0.924 119.708 120.570 0.103 0.000 3.603 25 I HA 0.083 4.253 4.170 -0.000 0.000 0.297 25 I C 1.998 178.185 176.117 0.117 0.000 1.269 25 I CA 0.787 62.160 61.300 0.122 0.000 1.361 25 I CB -0.005 38.082 38.000 0.146 0.000 1.063 25 I HN 0.338 nan 8.210 nan 0.000 0.448 26 G N 1.033 109.903 108.800 0.118 0.000 2.402 26 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.216 26 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.216 26 G C 1.579 176.566 174.900 0.144 0.000 1.162 26 G CA 0.400 45.568 45.100 0.114 0.000 0.777 26 G HN 0.368 nan 8.290 nan 0.000 0.539 27 F N 1.475 121.424 119.950 -0.002 0.000 2.163 27 F HA 0.088 4.615 4.527 -0.000 0.000 0.297 27 F C 2.735 178.508 175.800 -0.044 0.000 1.094 27 F CA 1.451 59.440 58.000 -0.019 0.000 1.290 27 F CB 0.073 39.061 39.000 -0.020 0.000 1.017 27 F HN -0.002 nan 8.300 nan 0.000 0.483 28 K N 0.590 121.026 120.400 0.059 0.000 2.032 28 K HA -0.201 4.119 4.320 -0.000 0.000 0.209 28 K C 2.027 178.476 176.600 -0.250 0.000 1.048 28 K CA 2.022 58.234 56.287 -0.124 0.000 0.927 28 K CB -0.660 31.800 32.500 -0.067 0.000 0.712 28 K HN 0.369 nan 8.250 nan 0.000 0.441 29 L N 0.601 121.751 121.223 -0.121 0.000 2.012 29 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 29 L C 2.481 179.331 176.870 -0.033 0.000 1.073 29 L CA 0.752 55.583 54.840 -0.016 0.000 0.748 29 L CB -0.531 41.611 42.059 0.138 0.000 0.891 29 L HN 0.119 nan 8.230 nan 0.000 0.431 30 L N -0.117 121.055 121.223 -0.085 0.000 2.191 30 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 30 L C 2.664 179.399 176.870 -0.226 0.000 1.103 30 L CA 1.913 56.684 54.840 -0.114 0.000 0.769 30 L CB -0.434 41.561 42.059 -0.106 0.000 0.908 30 L HN 0.350 nan 8.230 nan 0.000 0.438 31 S N -2.467 113.008 115.700 -0.374 0.000 2.456 31 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 31 S C 1.947 176.328 174.600 -0.365 0.000 1.035 31 S CA 0.226 58.189 58.200 -0.394 0.000 0.940 31 S CB -0.538 62.331 63.200 -0.551 0.000 0.799 31 S HN 0.322 nan 8.310 nan 0.000 0.508 32 L N -0.009 120.928 121.223 -0.478 0.000 2.027 32 L HA 0.176 4.516 4.340 -0.000 0.000 0.206 32 L C -0.105 176.274 176.870 -0.818 0.000 1.074 32 L CA 1.130 55.542 54.840 -0.714 0.000 0.745 32 L CB -0.089 41.311 42.059 -1.098 0.000 0.898 32 L HN 0.236 nan 8.230 nan 0.000 0.433 33 F N -0.379 119.503 119.950 -0.114 0.000 2.415 33 F HA 0.221 4.748 4.527 -0.000 0.000 0.348 33 F C 0.941 176.700 175.800 -0.069 0.000 1.119 33 F CA -0.804 57.161 58.000 -0.058 0.000 1.069 33 F CB 0.678 39.660 39.000 -0.030 0.000 1.124 33 F HN -0.268 nan 8.300 nan 0.000 0.472 34 K N 4.077 124.491 120.400 0.024 0.000 3.443 34 K HA -0.047 4.273 4.320 -0.000 0.000 0.290 34 K C 1.167 177.772 176.600 0.008 0.000 0.785 34 K CA 0.130 56.411 56.287 -0.010 0.000 1.004 34 K CB -0.508 31.989 32.500 -0.005 0.000 1.084 34 K HN 0.741 nan 8.250 nan 0.000 0.366 35 L N -0.351 120.885 121.223 0.021 0.000 2.042 35 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 35 L C 2.158 179.024 176.870 -0.006 0.000 1.076 35 L CA 1.394 56.245 54.840 0.019 0.000 0.749 35 L CB -0.678 41.398 42.059 0.029 0.000 0.893 35 L HN 0.302 nan 8.230 nan 0.000 0.432 36 T N -1.033 113.506 114.554 -0.025 0.000 2.833 36 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 36 T C 0.762 175.452 174.700 -0.018 0.000 1.054 36 T CA 0.857 62.942 62.100 -0.025 0.000 1.135 36 T CB -0.282 68.561 68.868 -0.041 0.000 0.869 36 T HN 0.349 nan 8.240 nan 0.000 0.466 37 E N 1.981 122.171 120.200 -0.017 0.000 1.775 37 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 37 E C 0.027 176.625 176.600 -0.004 0.000 1.191 37 E CA -0.074 56.319 56.400 -0.011 0.000 1.048 37 E CB 0.156 29.849 29.700 -0.013 0.000 1.081 37 E HN 0.158 nan 8.360 nan 0.000 0.434 38 T N 0.129 114.681 114.554 -0.004 0.000 2.671 38 T HA 0.127 4.477 4.350 -0.000 0.000 0.300 38 T C -0.918 173.780 174.700 -0.003 0.000 1.238 38 T CA -0.614 61.484 62.100 -0.002 0.000 1.020 38 T CB 1.725 70.591 68.868 -0.005 0.000 1.503 38 T HN 0.164 nan 8.240 nan 0.000 0.497 39 D N 0.485 120.884 120.400 -0.002 0.000 2.563 39 D HA 0.214 4.854 4.640 -0.000 0.000 0.237 39 D C -0.377 175.919 176.300 -0.006 0.000 1.282 39 D CA -0.083 53.915 54.000 -0.003 0.000 0.816 39 D CB 0.609 41.409 40.800 0.000 0.000 1.066 39 D HN 0.303 nan 8.370 nan 0.000 0.501 40 Q N 0.588 120.381 119.800 -0.010 0.000 2.227 40 Q HA 0.258 4.598 4.340 -0.000 0.000 0.245 40 Q C 0.106 176.094 176.000 -0.020 0.000 0.926 40 Q CA -0.413 55.379 55.803 -0.018 0.000 0.895 40 Q CB 1.645 30.368 28.738 -0.027 0.000 1.230 40 Q HN 0.071 nan 8.270 nan 0.000 0.450 41 R N 1.855 122.340 120.500 -0.026 0.000 2.351 41 R HA 0.264 4.604 4.340 -0.000 0.000 0.318 41 R C -0.463 175.819 176.300 -0.031 0.000 1.055 41 R CA 0.219 56.304 56.100 -0.025 0.000 0.968 41 R CB -0.057 30.226 30.300 -0.028 0.000 0.974 41 R HN 0.494 nan 8.270 nan 0.000 0.439 42 I N 2.806 123.363 120.570 -0.022 0.000 2.603 42 I HA 0.328 4.498 4.170 -0.000 0.000 0.300 42 I C -0.252 175.856 176.117 -0.014 0.000 1.017 42 I CA -0.892 60.395 61.300 -0.023 0.000 1.098 42 I CB 2.525 40.516 38.000 -0.015 0.000 1.279 42 I HN 0.558 nan 8.210 nan 0.000 0.437 43 T N 5.719 120.264 114.554 -0.015 0.000 3.031 43 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 43 T C -0.676 174.024 174.700 -0.001 0.000 0.985 43 T CA -0.277 61.819 62.100 -0.006 0.000 1.008 43 T CB 0.964 69.824 68.868 -0.013 0.000 1.005 43 T HN 0.179 nan 8.240 nan 0.000 0.444 44 I N 2.268 122.846 120.570 0.012 0.000 2.441 44 I HA 0.661 4.831 4.170 -0.000 0.000 0.295 44 I C 0.701 176.832 176.117 0.022 0.000 0.994 44 I CA -0.423 60.890 61.300 0.023 0.000 1.144 44 I CB 1.994 40.021 38.000 0.044 0.000 1.314 44 I HN 0.693 nan 8.210 nan 0.000 0.445 45 G N 6.692 115.505 108.800 0.022 0.000 2.660 45 G HA2 0.684 4.644 3.960 -0.000 0.000 0.305 45 G HA3 0.684 4.644 3.960 -0.000 0.000 0.305 45 G C -0.825 174.092 174.900 0.028 0.000 1.329 45 G CA -0.425 44.687 45.100 0.021 0.000 1.000 45 G HN 0.413 nan 8.290 nan 0.000 0.514 46 L N 1.585 122.823 121.223 0.025 0.000 2.322 46 L HA 0.418 4.758 4.340 -0.000 0.000 0.279 46 L C 0.364 177.245 176.870 0.017 0.000 1.036 46 L CA -0.935 53.921 54.840 0.026 0.000 0.807 46 L CB 1.371 43.442 42.059 0.020 0.000 1.226 46 L HN 0.719 nan 8.230 nan 0.000 0.433 47 N N 1.377 120.090 118.700 0.021 0.000 2.746 47 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 47 N C -1.088 174.433 175.510 0.019 0.000 1.055 47 N CA 0.142 53.203 53.050 0.017 0.000 0.699 47 N CB -1.226 37.264 38.487 0.006 0.000 0.919 47 N HN 0.376 nan 8.380 nan 0.000 0.548 48 L N 0.245 121.485 121.223 0.027 0.000 2.399 48 L HA 0.580 4.920 4.340 -0.000 0.000 0.266 48 L C -1.604 175.284 176.870 0.029 0.000 1.114 48 L CA -1.875 52.981 54.840 0.028 0.000 0.804 48 L CB 0.357 42.437 42.059 0.034 0.000 1.146 48 L HN -0.036 nan 8.230 nan 0.000 0.451 49 P HA 0.065 nan 4.420 nan 0.000 0.279 49 P C -0.244 177.074 177.300 0.030 0.000 1.239 49 P CA -0.241 62.872 63.100 0.022 0.000 0.789 49 P CB 2.051 33.761 31.700 0.017 0.000 0.933 50 S N 1.898 117.613 115.700 0.024 0.000 2.830 50 S HA 0.336 4.806 4.470 -0.000 0.000 0.249 50 S C 1.472 176.076 174.600 0.005 0.000 1.084 50 S CA 1.296 59.509 58.200 0.023 0.000 0.852 50 S CB -0.798 62.411 63.200 0.015 0.000 0.802 50 S HN 0.665 nan 8.310 nan 0.000 0.481 51 G N 1.739 110.538 108.800 -0.001 0.000 3.909 51 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.218 51 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.218 51 G C 0.775 175.663 174.900 -0.020 0.000 1.404 51 G CA 0.662 45.758 45.100 -0.007 0.000 0.905 51 G HN 0.574 nan 8.290 nan 0.000 0.589 52 E N 0.104 120.281 120.200 -0.039 0.000 2.055 52 E HA -0.066 4.284 4.350 -0.000 0.000 0.209 52 E C 1.680 178.247 176.600 -0.055 0.000 1.036 52 E CA 1.569 57.928 56.400 -0.069 0.000 0.849 52 E CB -0.008 29.605 29.700 -0.146 0.000 0.767 52 E HN 0.488 nan 8.360 nan 0.000 0.461 53 M N -0.333 119.239 119.600 -0.048 0.000 2.706 53 M HA 0.313 4.793 4.480 -0.000 0.000 0.304 53 M C 1.139 177.433 176.300 -0.010 0.000 1.217 53 M CA -0.121 55.165 55.300 -0.023 0.000 0.922 53 M CB 1.398 33.990 32.600 -0.014 0.000 1.637 53 M HN 0.182 nan 8.290 nan 0.000 0.492 54 G N 2.422 111.220 108.800 -0.002 0.000 2.552 54 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.216 54 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.216 54 G C 0.281 175.187 174.900 0.009 0.000 1.240 54 G CA 0.484 45.585 45.100 0.003 0.000 0.796 54 G HN 0.738 nan 8.290 nan 0.000 0.568 55 R N -0.181 120.327 120.500 0.013 0.000 2.711 55 R HA 0.694 5.034 4.340 -0.000 0.000 0.284 55 R C -0.484 175.835 176.300 0.031 0.000 0.968 55 R CA -0.979 55.134 56.100 0.021 0.000 0.924 55 R CB 1.773 32.084 30.300 0.019 0.000 1.162 55 R HN 0.429 nan 8.270 nan 0.000 0.465 56 K N 0.467 120.893 120.400 0.044 0.000 2.263 56 K HA 0.553 4.873 4.320 -0.000 0.000 0.249 56 K C -1.277 175.359 176.600 0.060 0.000 1.076 56 K CA -1.028 55.298 56.287 0.064 0.000 0.884 56 K CB 1.699 34.259 32.500 0.099 0.000 1.394 56 K HN 0.461 nan 8.250 nan 0.000 0.476 57 D N -0.063 120.379 120.400 0.070 0.000 2.552 57 D HA 0.530 5.170 4.640 -0.000 0.000 0.239 57 D C -1.328 175.006 176.300 0.057 0.000 1.139 57 D CA -0.529 53.507 54.000 0.061 0.000 0.914 57 D CB 2.360 43.201 40.800 0.068 0.000 1.461 57 D HN 0.568 nan 8.370 nan 0.000 0.462 58 L N 0.176 121.423 121.223 0.040 0.000 2.513 58 L HA 0.616 4.956 4.340 -0.000 0.000 0.261 58 L C -2.020 174.857 176.870 0.011 0.000 0.945 58 L CA -0.612 54.239 54.840 0.018 0.000 0.848 58 L CB 1.694 43.757 42.059 0.006 0.000 1.334 58 L HN 0.296 nan 8.230 nan 0.000 0.407 59 I N 3.821 124.389 120.570 -0.002 0.000 2.498 59 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 59 I C -0.745 175.352 176.117 -0.032 0.000 1.032 59 I CA -0.269 61.027 61.300 -0.007 0.000 1.073 59 I CB 2.094 40.096 38.000 0.004 0.000 1.251 59 I HN 0.443 nan 8.210 nan 0.000 0.426 60 K N 6.941 127.317 120.400 -0.039 0.000 2.413 60 K HA 0.678 4.998 4.320 -0.000 0.000 0.257 60 K C -1.162 175.398 176.600 -0.067 0.000 0.946 60 K CA -0.514 55.734 56.287 -0.064 0.000 0.823 60 K CB 2.136 34.598 32.500 -0.063 0.000 1.109 60 K HN 0.470 nan 8.250 nan 0.000 0.427 61 I N 2.123 122.638 120.570 -0.092 0.000 2.355 61 I HA 0.198 4.367 4.170 -0.000 0.000 0.288 61 I C 0.119 176.154 176.117 -0.137 0.000 0.999 61 I CA -0.656 60.588 61.300 -0.093 0.000 1.163 61 I CB 1.438 39.387 38.000 -0.084 0.000 1.316 61 I HN 0.555 nan 8.210 nan 0.000 0.454 62 E N 6.740 126.870 120.200 -0.117 0.000 2.283 62 E HA 0.187 4.537 4.350 -0.000 0.000 0.278 62 E C -0.272 176.248 176.600 -0.134 0.000 1.027 62 E CA -0.182 56.134 56.400 -0.140 0.000 0.843 62 E CB 0.504 30.140 29.700 -0.106 0.000 1.062 62 E HN 0.672 nan 8.360 nan 0.000 0.401 63 N N 2.477 121.069 118.700 -0.180 0.000 2.746 63 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 63 N C -1.414 174.045 175.510 -0.085 0.000 1.055 63 N CA 0.581 53.566 53.050 -0.108 0.000 0.699 63 N CB -0.653 37.823 38.487 -0.018 0.000 0.919 63 N HN 0.362 nan 8.380 nan 0.000 0.548 64 T N 0.657 115.056 114.554 -0.259 0.000 3.041 64 T HA 0.544 4.894 4.350 -0.000 0.000 0.321 64 T C -1.145 173.364 174.700 -0.318 0.000 1.184 64 T CA -0.443 61.586 62.100 -0.119 0.000 1.050 64 T CB 1.225 70.041 68.868 -0.086 0.000 1.159 64 T HN 0.131 nan 8.240 nan 0.000 0.469 65 F N 1.881 121.820 119.950 -0.018 0.000 2.551 65 F HA 0.652 5.179 4.527 -0.000 0.000 0.316 65 F C -0.210 175.578 175.800 -0.020 0.000 1.089 65 F CA -1.127 56.861 58.000 -0.020 0.000 0.915 65 F CB 1.432 40.421 39.000 -0.018 0.000 1.186 65 F HN 0.214 nan 8.300 nan 0.000 0.456 66 L N 2.190 123.488 121.223 0.126 0.000 2.334 66 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 66 L C 0.344 177.250 176.870 0.059 0.000 1.036 66 L CA -0.835 54.040 54.840 0.059 0.000 0.807 66 L CB 1.780 43.839 42.059 0.001 0.000 1.231 66 L HN 0.738 nan 8.230 nan 0.000 0.438 67 S N 0.292 116.012 115.700 0.033 0.000 2.624 67 S HA 0.102 4.572 4.470 -0.000 0.000 0.263 67 S C 0.860 175.463 174.600 0.004 0.000 1.287 67 S CA -0.564 57.648 58.200 0.021 0.000 0.990 67 S CB 1.460 64.669 63.200 0.016 0.000 0.950 67 S HN 0.678 nan 8.310 nan 0.000 0.561 68 E N 1.387 121.588 120.200 0.002 0.000 2.070 68 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 68 E C 1.727 178.318 176.600 -0.015 0.000 1.004 68 E CA 1.957 58.355 56.400 -0.005 0.000 0.805 68 E CB -0.423 29.276 29.700 -0.002 0.000 0.744 68 E HN 0.912 nan 8.360 nan 0.000 0.451 69 D N -0.235 120.159 120.400 -0.011 0.000 2.178 69 D HA -0.202 4.438 4.640 -0.000 0.000 0.202 69 D C 1.821 178.095 176.300 -0.043 0.000 0.974 69 D CA 0.788 54.780 54.000 -0.014 0.000 0.841 69 D CB -0.438 40.365 40.800 0.005 0.000 0.953 69 D HN 0.236 nan 8.370 nan 0.000 0.478 70 Q N 0.455 120.225 119.800 -0.050 0.000 2.061 70 Q HA -0.110 4.230 4.340 -0.000 0.000 0.204 70 Q C 2.632 178.524 176.000 -0.180 0.000 0.984 70 Q CA 1.356 57.095 55.803 -0.106 0.000 0.846 70 Q CB 0.047 28.748 28.738 -0.061 0.000 0.902 70 Q HN 0.191 nan 8.270 nan 0.000 0.421 71 V N 0.911 120.761 119.914 -0.107 0.000 2.427 71 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 71 V C 1.241 177.274 176.094 -0.101 0.000 1.051 71 V CA 1.981 64.221 62.300 -0.100 0.000 1.048 71 V CB -0.381 31.414 31.823 -0.048 0.000 0.666 71 V HN 0.320 nan 8.190 nan 0.000 0.456 72 D N -0.696 119.657 120.400 -0.078 0.000 2.224 72 D HA -0.116 4.523 4.640 -0.000 0.000 0.205 72 D C 2.335 178.595 176.300 -0.067 0.000 0.965 72 D CA 0.640 54.607 54.000 -0.056 0.000 0.852 72 D CB -0.091 40.691 40.800 -0.031 0.000 0.947 72 D HN 0.469 nan 8.370 nan 0.000 0.494 73 Q N -0.188 119.543 119.800 -0.116 0.000 2.181 73 Q HA -0.127 4.213 4.340 -0.000 0.000 0.205 73 Q C 2.122 178.070 176.000 -0.086 0.000 0.980 73 Q CA 0.736 56.475 55.803 -0.107 0.000 0.862 73 Q CB -0.068 28.506 28.738 -0.274 0.000 0.905 73 Q HN 0.383 nan 8.270 nan 0.000 0.429 74 L N 0.042 121.145 121.223 -0.199 0.000 2.127 74 L HA -0.188 4.152 4.340 -0.000 0.000 0.211 74 L C 2.435 179.340 176.870 0.058 0.000 1.089 74 L CA 0.783 55.606 54.840 -0.027 0.000 0.757 74 L CB -0.730 41.290 42.059 -0.066 0.000 0.899 74 L HN 0.211 nan 8.230 nan 0.000 0.434 75 A N -0.098 122.716 122.820 -0.009 0.000 2.139 75 A HA -0.193 4.127 4.320 -0.000 0.000 0.221 75 A C 2.157 179.688 177.584 -0.088 0.000 1.159 75 A CA 1.395 53.415 52.037 -0.028 0.000 0.662 75 A CB -0.567 18.410 19.000 -0.039 0.000 0.796 75 A HN 0.354 nan 8.150 nan 0.000 0.463 76 L N -2.526 118.594 121.223 -0.171 0.000 2.478 76 L HA -0.010 4.330 4.340 -0.000 0.000 0.223 76 L C 1.407 177.792 176.870 -0.810 0.000 1.140 76 L CA 1.318 55.870 54.840 -0.481 0.000 0.842 76 L CB -0.120 41.576 42.059 -0.606 0.000 0.953 76 L HN 0.593 nan 8.230 nan 0.000 0.452 77 Y N -2.906 117.477 120.300 0.139 0.000 2.524 77 Y HA 0.485 5.035 4.550 0.000 0.000 0.276 77 Y C 0.940 176.900 175.900 0.099 0.000 1.155 77 Y CA -0.132 58.047 58.100 0.132 0.000 1.165 77 Y CB 0.127 38.678 38.460 0.151 0.000 1.306 77 Y HN -0.142 nan 8.280 nan 0.000 0.522 78 A N 1.801 124.737 122.820 0.193 0.000 3.159 78 A HA 0.426 4.746 4.320 -0.000 0.000 0.330 78 A C -2.120 175.508 177.584 0.073 0.000 1.032 78 A CA -1.117 50.999 52.037 0.132 0.000 0.841 78 A CB 0.145 19.234 19.000 0.149 0.000 1.093 78 A HN 0.015 nan 8.150 nan 0.000 0.478 79 P HA -0.234 nan 4.420 nan 0.000 0.216 79 P C 1.007 178.325 177.300 0.031 0.000 1.153 79 P CA 1.192 64.304 63.100 0.020 0.000 0.848 79 P CB 0.087 31.788 31.700 0.002 0.000 0.787 80 Q N -0.380 119.445 119.800 0.042 0.000 2.291 80 Q HA 0.324 4.664 4.340 -0.000 0.000 0.211 80 Q C 0.453 176.506 176.000 0.087 0.000 0.925 80 Q CA -0.216 55.617 55.803 0.050 0.000 0.949 80 Q CB -0.379 28.379 28.738 0.034 0.000 1.015 80 Q HN 0.038 nan 8.270 nan 0.000 0.477 81 A N 0.978 123.848 122.820 0.082 0.000 2.287 81 A HA 0.528 4.848 4.320 -0.000 0.000 0.273 81 A C -0.259 177.371 177.584 0.077 0.000 1.091 81 A CA -0.266 51.828 52.037 0.096 0.000 0.817 81 A CB 0.919 19.958 19.000 0.065 0.000 1.069 81 A HN 0.261 nan 8.150 nan 0.000 0.492 82 T N 1.022 115.606 114.554 0.051 0.000 2.809 82 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 82 T C -0.722 173.962 174.700 -0.026 0.000 0.992 82 T CA -0.298 61.812 62.100 0.017 0.000 0.957 82 T CB 1.087 69.967 68.868 0.020 0.000 0.942 82 T HN 0.417 nan 8.240 nan 0.000 0.439 83 V N 4.684 124.588 119.914 -0.016 0.000 2.333 83 V HA 0.383 4.503 4.120 -0.000 0.000 0.274 83 V C 0.311 176.391 176.094 -0.023 0.000 1.028 83 V CA -0.930 61.354 62.300 -0.026 0.000 0.851 83 V CB 0.877 32.688 31.823 -0.021 0.000 1.000 83 V HN 0.763 nan 8.190 nan 0.000 0.456 84 N N 4.615 123.290 118.700 -0.042 0.000 2.425 84 N HA 0.330 5.070 4.740 -0.000 0.000 0.268 84 N C -0.439 175.049 175.510 -0.037 0.000 0.991 84 N CA -0.546 52.483 53.050 -0.036 0.000 0.931 84 N CB 1.634 40.088 38.487 -0.055 0.000 1.130 84 N HN 0.606 nan 8.380 nan 0.000 0.493 85 R N 3.543 124.045 120.500 0.003 0.000 2.254 85 R HA 0.474 4.814 4.340 -0.000 0.000 0.318 85 R C -0.759 175.560 176.300 0.031 0.000 1.031 85 R CA -0.337 55.787 56.100 0.040 0.000 0.905 85 R CB 0.549 30.930 30.300 0.135 0.000 1.050 85 R HN 0.508 nan 8.270 nan 0.000 0.456 86 I N 2.827 123.389 120.570 -0.014 0.000 2.533 86 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 86 I C -0.964 175.175 176.117 0.036 0.000 1.056 86 I CA -0.458 60.838 61.300 -0.007 0.000 1.057 86 I CB 2.167 40.123 38.000 -0.072 0.000 1.240 86 I HN 0.497 nan 8.210 nan 0.000 0.423 87 D N 4.968 125.423 120.400 0.091 0.000 2.787 87 D HA 0.245 4.885 4.640 -0.000 0.000 0.246 87 D C -0.248 176.104 176.300 0.086 0.000 1.150 87 D CA -0.537 53.541 54.000 0.130 0.000 0.864 87 D CB 1.380 42.276 40.800 0.161 0.000 1.481 87 D HN 0.539 nan 8.370 nan 0.000 0.509 88 N N 3.581 122.319 118.700 0.064 0.000 2.696 88 N HA -0.317 4.423 4.740 -0.000 0.000 0.271 88 N C -0.329 175.332 175.510 0.252 0.000 0.997 88 N CA 0.944 54.062 53.050 0.113 0.000 0.801 88 N CB -0.991 37.576 38.487 0.134 0.000 0.913 88 N HN 0.552 nan 8.380 nan 0.000 0.557 89 Y N -3.401 116.908 120.300 0.015 0.000 4.893 89 Y HA -0.343 4.207 4.550 -0.000 0.000 0.257 89 Y C 0.490 176.395 175.900 0.008 0.000 0.958 89 Y CA 1.384 59.488 58.100 0.007 0.000 1.897 89 Y CB -0.888 37.575 38.460 0.006 0.000 1.352 89 Y HN 0.421 nan 8.280 nan 0.000 0.499 90 E N 0.908 121.200 120.200 0.154 0.000 2.174 90 E HA 0.334 4.684 4.350 -0.000 0.000 0.282 90 E C -0.258 176.383 176.600 0.068 0.000 0.992 90 E CA -0.438 56.020 56.400 0.097 0.000 0.803 90 E CB 1.622 31.370 29.700 0.081 0.000 1.090 90 E HN -0.048 nan 8.360 nan 0.000 0.396 91 V N 5.447 125.392 119.914 0.051 0.000 2.356 91 V HA -0.065 4.055 4.120 -0.000 0.000 0.244 91 V C 1.485 177.603 176.094 0.040 0.000 1.120 91 V CA 0.304 62.625 62.300 0.035 0.000 1.181 91 V CB 0.169 32.006 31.823 0.023 0.000 1.244 91 V HN 0.536 nan 8.190 nan 0.000 0.487 92 V N 4.005 123.950 119.914 0.052 0.000 2.871 92 V HA 0.180 4.300 4.120 -0.000 0.000 0.256 92 V C 1.235 177.357 176.094 0.047 0.000 1.082 92 V CA 1.597 63.930 62.300 0.054 0.000 1.105 92 V CB -0.053 31.816 31.823 0.076 0.000 0.713 92 V HN 0.862 nan 8.190 nan 0.000 0.473 93 G N -0.639 108.189 108.800 0.046 0.000 2.742 93 G HA2 0.540 4.500 3.960 -0.000 0.000 0.296 93 G HA3 0.540 4.500 3.960 -0.000 0.000 0.296 93 G C -1.152 173.763 174.900 0.025 0.000 1.436 93 G CA -0.599 44.524 45.100 0.037 0.000 0.928 93 G HN 0.042 nan 8.290 nan 0.000 0.520 94 K N 1.767 122.179 120.400 0.019 0.000 2.592 94 K HA 0.407 4.727 4.320 -0.000 0.000 0.212 94 K C -0.149 176.459 176.600 0.014 0.000 1.013 94 K CA -0.402 55.892 56.287 0.013 0.000 1.034 94 K CB 1.393 33.901 32.500 0.014 0.000 1.292 94 K HN 0.497 nan 8.250 nan 0.000 0.521 95 S N 1.452 117.159 115.700 0.011 0.000 2.645 95 S HA 0.440 4.910 4.470 -0.000 0.000 0.266 95 S C -0.051 174.555 174.600 0.009 0.000 1.258 95 S CA -0.639 57.567 58.200 0.010 0.000 0.990 95 S CB 1.194 64.399 63.200 0.008 0.000 0.967 95 S HN 0.465 nan 8.310 nan 0.000 0.556 96 R N 0.788 121.292 120.500 0.007 0.000 2.510 96 R HA 0.332 4.672 4.340 -0.000 0.000 0.287 96 R C -3.126 173.175 176.300 0.001 0.000 1.084 96 R CA -1.761 54.345 56.100 0.009 0.000 0.934 96 R CB 1.652 31.961 30.300 0.015 0.000 1.201 96 R HN 0.377 nan 8.270 nan 0.000 0.431 97 P HA 0.027 nan 4.420 nan 0.000 0.261 97 P C -0.785 176.508 177.300 -0.013 0.000 1.203 97 P CA 0.427 63.519 63.100 -0.014 0.000 0.767 97 P CB 0.812 32.502 31.700 -0.015 0.000 0.785 98 S N 2.295 117.986 115.700 -0.015 0.000 2.707 98 S HA 0.376 4.845 4.470 -0.000 0.000 0.276 98 S C 0.329 174.916 174.600 -0.022 0.000 1.179 98 S CA -0.818 57.373 58.200 -0.016 0.000 0.992 98 S CB 0.473 63.666 63.200 -0.012 0.000 1.030 98 S HN 0.312 nan 8.310 nan 0.000 0.554 99 L N 3.374 124.582 121.223 -0.026 0.000 2.490 99 L HA 0.199 4.539 4.340 -0.000 0.000 0.274 99 L C -1.721 175.140 176.870 -0.017 0.000 1.201 99 L CA -1.358 53.464 54.840 -0.031 0.000 0.869 99 L CB 0.264 42.300 42.059 -0.038 0.000 1.123 99 L HN 0.415 nan 8.230 nan 0.000 0.484 100 P HA 0.041 nan 4.420 nan 0.000 0.274 100 P C -0.358 176.950 177.300 0.014 0.000 1.246 100 P CA -0.397 62.708 63.100 0.008 0.000 0.795 100 P CB 0.582 32.297 31.700 0.025 0.000 1.006 101 E N 1.219 121.430 120.200 0.018 0.000 2.385 101 E HA 0.004 4.354 4.350 -0.000 0.000 0.194 101 E C 0.526 177.149 176.600 0.037 0.000 1.013 101 E CA 0.091 56.502 56.400 0.019 0.000 0.866 101 E CB 0.056 29.762 29.700 0.010 0.000 0.832 101 E HN 0.431 nan 8.360 nan 0.000 0.500 102 R N 0.616 121.148 120.500 0.053 0.000 2.668 102 R HA 0.561 4.901 4.340 -0.000 0.000 0.272 102 R C -1.543 174.826 176.300 0.115 0.000 1.019 102 R CA -0.950 55.200 56.100 0.084 0.000 0.894 102 R CB 0.963 31.298 30.300 0.059 0.000 1.228 102 R HN -0.094 nan 8.270 nan 0.000 0.460 103 I N 1.778 122.454 120.570 0.176 0.000 2.410 103 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 103 I C -0.954 175.300 176.117 0.228 0.000 1.009 103 I CA -0.515 60.909 61.300 0.207 0.000 1.111 103 I CB 1.712 39.861 38.000 0.248 0.000 1.262 103 I HN 0.451 nan 8.210 nan 0.000 0.443 104 D N 3.948 124.454 120.400 0.177 0.000 2.272 104 D HA 0.367 5.007 4.640 -0.000 0.000 0.247 104 D C 0.725 177.120 176.300 0.158 0.000 0.990 104 D CA -0.547 53.545 54.000 0.154 0.000 0.931 104 D CB 1.317 42.179 40.800 0.102 0.000 1.195 104 D HN 0.629 nan 8.370 nan 0.000 0.477 105 N N -1.025 117.760 118.700 0.141 0.000 2.927 105 N HA -0.285 4.455 4.740 -0.000 0.000 0.215 105 N C 0.927 176.499 175.510 0.103 0.000 0.868 105 N CA 1.608 54.724 53.050 0.112 0.000 1.075 105 N CB -0.680 37.862 38.487 0.093 0.000 0.989 105 N HN 0.282 nan 8.380 nan 0.000 0.609 106 V N -1.919 118.066 119.914 0.118 0.000 3.307 106 V HA 0.390 4.510 4.120 -0.000 0.000 0.253 106 V C 0.919 177.043 176.094 0.051 0.000 1.149 106 V CA 0.536 62.861 62.300 0.041 0.000 1.112 106 V CB -0.066 31.735 31.823 -0.038 0.000 0.777 106 V HN 0.185 nan 8.190 nan 0.000 0.464 107 L N 0.498 121.809 121.223 0.147 0.000 2.352 107 L HA 0.685 5.025 4.340 -0.000 0.000 0.269 107 L C -0.579 176.431 176.870 0.233 0.000 1.034 107 L CA -0.849 54.068 54.840 0.129 0.000 0.806 107 L CB 1.988 44.073 42.059 0.043 0.000 1.244 107 L HN -0.072 nan 8.230 nan 0.000 0.447 108 V N 0.365 120.380 119.914 0.167 0.000 2.604 108 V HA 0.198 4.317 4.120 -0.000 0.000 0.305 108 V C -0.280 175.968 176.094 0.256 0.000 1.043 108 V CA -0.823 61.616 62.300 0.231 0.000 0.888 108 V CB 1.986 33.887 31.823 0.130 0.000 0.995 108 V HN 0.908 nan 8.190 nan 0.000 0.429 109 C N 8.277 127.846 119.300 0.447 0.000 2.633 109 C HA 0.227 4.687 4.460 -0.000 0.000 0.415 109 C C -0.246 174.770 174.990 0.043 0.000 1.393 109 C CA -0.845 58.415 59.018 0.402 0.000 1.700 109 C CB 0.245 28.211 27.740 0.377 0.000 2.541 109 C HN 0.836 nan 8.230 nan 0.000 0.603 110 P HA -0.043 nan 4.420 nan 0.000 0.242 110 P C -0.091 177.107 177.300 -0.170 0.000 1.197 110 P CA 0.644 63.549 63.100 -0.324 0.000 0.765 110 P CB -0.270 31.155 31.700 -0.459 0.000 0.936 111 N N 0.924 119.626 118.700 0.004 0.000 2.406 111 N HA 0.033 4.773 4.740 -0.000 0.000 0.251 111 N C 1.210 176.838 175.510 0.196 0.000 1.069 111 N CA 0.114 53.282 53.050 0.197 0.000 0.947 111 N CB 0.731 39.440 38.487 0.371 0.000 1.111 111 N HN -0.188 nan 8.380 nan 0.000 0.497 112 S N 3.736 119.469 115.700 0.054 0.000 2.365 112 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 112 S C 1.127 175.788 174.600 0.102 0.000 1.039 112 S CA 1.578 59.765 58.200 -0.023 0.000 1.033 112 S CB -0.240 62.946 63.200 -0.022 0.000 0.887 112 S HN 0.745 nan 8.310 nan 0.000 0.447 113 N N 0.163 118.940 118.700 0.128 0.000 2.389 113 N HA 0.153 4.893 4.740 -0.000 0.000 0.237 113 N C -0.525 175.072 175.510 0.145 0.000 1.148 113 N CA -0.134 52.989 53.050 0.123 0.000 0.854 113 N CB -0.149 38.388 38.487 0.083 0.000 1.115 113 N HN 0.410 nan 8.380 nan 0.000 0.492 114 C N 0.057 119.490 119.300 0.221 0.000 2.463 114 C HA 0.331 4.791 4.460 -0.000 0.000 0.380 114 C C 2.064 177.034 174.990 -0.034 0.000 1.264 114 C CA -0.840 58.239 59.018 0.101 0.000 2.161 114 C CB -0.645 27.150 27.740 0.092 0.000 2.515 114 C HN 0.564 nan 8.230 nan 0.000 0.565 115 I N 4.271 124.786 120.570 -0.091 0.000 2.454 115 I HA -0.113 4.057 4.170 -0.000 0.000 0.254 115 I C 2.493 178.416 176.117 -0.323 0.000 1.156 115 I CA 2.322 63.526 61.300 -0.162 0.000 1.433 115 I CB -0.057 37.865 38.000 -0.130 0.000 1.082 115 I HN 0.899 nan 8.210 nan 0.000 0.432 116 S N -0.886 114.511 115.700 -0.505 0.000 2.419 116 S HA -0.270 4.200 4.470 -0.000 0.000 0.235 116 S C 1.896 176.218 174.600 -0.464 0.000 1.019 116 S CA 1.591 59.437 58.200 -0.590 0.000 0.982 116 S CB -1.091 61.764 63.200 -0.574 0.000 0.789 116 S HN 0.650 nan 8.310 nan 0.000 0.490 117 H N 1.939 120.958 119.070 -0.085 0.000 2.307 117 H HA 0.300 4.856 4.556 -0.000 0.000 0.303 117 H C 2.649 177.942 175.328 -0.058 0.000 1.073 117 H CA 1.177 57.194 56.048 -0.052 0.000 1.338 117 H CB -0.478 29.267 29.762 -0.029 0.000 1.389 117 H HN 0.532 nan 8.280 nan 0.000 0.503 118 A N 1.021 123.844 122.820 0.004 0.000 1.933 118 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 118 A C 1.018 178.568 177.584 -0.056 0.000 1.175 118 A CA 1.048 53.074 52.037 -0.019 0.000 0.628 118 A CB 0.065 19.055 19.000 -0.017 0.000 0.814 118 A HN 0.245 nan 8.150 nan 0.000 0.444 119 E N -0.285 119.849 120.200 -0.110 0.000 2.250 119 E HA 0.315 4.665 4.350 -0.000 0.000 0.269 119 E C -2.467 174.067 176.600 -0.109 0.000 1.018 119 E CA -2.310 54.024 56.400 -0.109 0.000 0.873 119 E CB 0.364 29.981 29.700 -0.138 0.000 1.134 119 E HN 0.134 nan 8.360 nan 0.000 0.403 120 P HA 0.051 nan 4.420 nan 0.000 0.235 120 P C -0.371 176.892 177.300 -0.062 0.000 1.765 120 P CA 0.053 63.120 63.100 -0.056 0.000 1.034 120 P CB -0.362 31.318 31.700 -0.033 0.000 1.984 121 V N -1.579 118.275 119.914 -0.101 0.000 2.914 121 V HA 0.612 4.732 4.120 -0.000 0.000 0.314 121 V C 0.211 176.276 176.094 -0.048 0.000 1.084 121 V CA -0.994 61.259 62.300 -0.077 0.000 0.963 121 V CB 1.759 33.483 31.823 -0.165 0.000 1.025 121 V HN 0.114 nan 8.190 nan 0.000 0.432 122 S N 2.065 117.781 115.700 0.026 0.000 2.603 122 S HA 0.504 4.974 4.470 -0.000 0.000 0.268 122 S C 0.556 175.207 174.600 0.085 0.000 1.317 122 S CA -0.216 58.013 58.200 0.047 0.000 1.012 122 S CB 1.023 64.262 63.200 0.065 0.000 0.926 122 S HN 1.279 nan 8.310 nan 0.000 0.539 123 S N 0.843 116.593 115.700 0.083 0.000 2.600 123 S HA 0.628 5.098 4.470 -0.000 0.000 0.265 123 S C -0.036 174.617 174.600 0.088 0.000 1.325 123 S CA -0.671 57.585 58.200 0.094 0.000 1.002 123 S CB 0.981 64.277 63.200 0.160 0.000 0.921 123 S HN 0.651 nan 8.310 nan 0.000 0.554 124 S N 0.104 115.766 115.700 -0.064 0.000 2.548 124 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 124 S C -2.020 172.401 174.600 -0.299 0.000 1.150 124 S CA -0.745 57.426 58.200 -0.047 0.000 0.907 124 S CB 0.325 63.491 63.200 -0.057 0.000 1.108 124 S HN 0.570 nan 8.310 nan 0.000 0.459 125 F N 2.193 122.193 119.950 0.083 0.000 2.556 125 F HA 0.738 5.264 4.527 -0.000 0.000 0.314 125 F C 0.445 176.278 175.800 0.055 0.000 1.106 125 F CA -0.597 57.457 58.000 0.090 0.000 0.911 125 F CB 2.045 41.123 39.000 0.131 0.000 1.190 125 F HN 0.715 nan 8.300 nan 0.000 0.448 126 A N 2.720 125.649 122.820 0.181 0.000 2.328 126 A HA 0.677 4.997 4.320 -0.000 0.000 0.284 126 A C -0.636 177.024 177.584 0.127 0.000 1.160 126 A CA -0.519 51.583 52.037 0.107 0.000 0.818 126 A CB 0.366 19.394 19.000 0.047 0.000 1.087 126 A HN 0.546 nan 8.150 nan 0.000 0.504 127 V N 3.283 123.248 119.914 0.084 0.000 2.607 127 V HA 0.533 4.653 4.120 -0.000 0.000 0.289 127 V C 0.552 176.657 176.094 0.018 0.000 1.053 127 V CA -0.492 61.838 62.300 0.049 0.000 0.996 127 V CB 1.181 33.018 31.823 0.023 0.000 0.995 127 V HN 0.917 nan 8.190 nan 0.000 0.476 128 R N 3.119 123.616 120.500 -0.004 0.000 2.564 128 R HA 0.323 4.663 4.340 -0.000 0.000 0.284 128 R C -0.927 175.349 176.300 -0.041 0.000 1.031 128 R CA -0.757 55.334 56.100 -0.015 0.000 0.904 128 R CB 1.784 32.082 30.300 -0.004 0.000 1.199 128 R HN 0.740 nan 8.270 nan 0.000 0.443 129 K N 5.126 125.501 120.400 -0.042 0.000 2.273 129 K HA 0.120 4.440 4.320 -0.000 0.000 0.287 129 K C 0.533 177.111 176.600 -0.038 0.000 1.089 129 K CA -0.008 56.247 56.287 -0.054 0.000 0.909 129 K CB 0.735 33.208 32.500 -0.045 0.000 1.123 129 K HN 0.587 nan 8.250 nan 0.000 0.473 130 R N 2.933 123.411 120.500 -0.037 0.000 2.005 130 R HA 0.136 4.476 4.340 -0.000 0.000 0.213 130 R C 0.023 176.313 176.300 -0.016 0.000 1.308 130 R CA 1.146 57.234 56.100 -0.021 0.000 1.022 130 R CB 0.239 30.531 30.300 -0.012 0.000 0.883 130 R HN 0.553 nan 8.270 nan 0.000 0.470 131 A N 0.005 122.818 122.820 -0.011 0.000 3.076 131 A HA 0.309 4.629 4.320 -0.000 0.000 0.192 131 A C -0.426 177.159 177.584 0.001 0.000 1.076 131 A CA -0.503 51.531 52.037 -0.005 0.000 1.235 131 A CB -0.035 18.965 19.000 -0.002 0.000 1.249 131 A HN 0.611 nan 8.150 nan 0.000 0.622 132 N N -0.662 118.038 118.700 0.000 0.000 2.465 132 N HA -0.111 4.629 4.740 -0.000 0.000 0.267 132 N C -0.390 175.129 175.510 0.015 0.000 1.574 132 N CA 1.061 54.119 53.050 0.013 0.000 3.098 132 N CB -0.257 38.246 38.487 0.026 0.000 1.618 132 N HN 0.667 nan 8.380 nan 0.000 1.151 133 D N 0.853 121.268 120.400 0.024 0.000 2.592 133 D HA 0.603 5.243 4.640 -0.000 0.000 0.259 133 D C -0.608 175.621 176.300 -0.119 0.000 1.144 133 D CA -0.468 53.539 54.000 0.012 0.000 1.080 133 D CB 1.229 42.163 40.800 0.222 0.000 1.225 133 D HN 0.056 nan 8.370 nan 0.000 0.619 134 I N 0.866 121.204 120.570 -0.387 0.000 2.315 134 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 134 I C 0.209 176.237 176.117 -0.148 0.000 1.006 134 I CA -0.350 60.734 61.300 -0.361 0.000 1.265 134 I CB 1.021 38.641 38.000 -0.634 0.000 1.387 134 I HN 0.575 nan 8.210 nan 0.000 0.475 135 A N 7.539 130.330 122.820 -0.048 0.000 2.316 135 A HA 0.811 5.131 4.320 -0.000 0.000 0.284 135 A C -0.565 177.050 177.584 0.051 0.000 1.115 135 A CA -0.451 51.601 52.037 0.024 0.000 0.812 135 A CB 0.491 19.499 19.000 0.013 0.000 1.064 135 A HN 0.684 nan 8.150 nan 0.000 0.489 136 L N 2.113 123.408 121.223 0.120 0.000 2.372 136 L HA 0.428 4.768 4.340 -0.000 0.000 0.274 136 L C -0.080 177.009 176.870 0.365 0.000 0.988 136 L CA -0.393 54.579 54.840 0.220 0.000 0.833 136 L CB 1.821 43.936 42.059 0.092 0.000 1.236 136 L HN 0.768 nan 8.230 nan 0.000 0.410 137 K N 2.847 123.446 120.400 0.332 0.000 2.265 137 K HA 0.308 4.628 4.320 -0.000 0.000 0.267 137 K C -0.550 176.199 176.600 0.248 0.000 0.994 137 K CA -0.452 55.951 56.287 0.194 0.000 0.860 137 K CB 1.606 34.136 32.500 0.051 0.000 1.099 137 K HN 0.663 nan 8.250 nan 0.000 0.448 138 C N 4.568 123.993 119.300 0.207 0.000 2.644 138 C HA 0.100 4.560 4.460 -0.000 0.000 0.417 138 C C 1.929 176.798 174.990 -0.200 0.000 1.304 138 C CA -0.103 58.789 59.018 -0.210 0.000 2.035 138 C CB 0.133 27.908 27.740 0.058 0.000 2.673 138 C HN 1.093 nan 8.230 nan 0.000 0.602 139 K N 2.493 122.673 120.400 -0.367 0.000 2.057 139 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 139 K C 1.055 177.363 176.600 -0.486 0.000 1.049 139 K CA 2.077 58.094 56.287 -0.449 0.000 0.931 139 K CB -0.181 31.906 32.500 -0.688 0.000 0.714 139 K HN 0.879 nan 8.250 nan 0.000 0.440 140 Y N 0.303 120.527 120.300 -0.126 0.000 2.170 140 Y HA -0.158 4.392 4.550 -0.000 0.000 0.280 140 Y C 2.781 178.656 175.900 -0.041 0.000 1.097 140 Y CA 1.156 59.207 58.100 -0.081 0.000 1.087 140 Y CB -0.877 37.522 38.460 -0.102 0.000 1.016 140 Y HN 0.333 nan 8.280 nan 0.000 0.485 141 C N -0.033 119.360 119.300 0.155 0.000 2.472 141 C HA 0.096 4.556 4.460 -0.000 0.000 0.278 141 C C 1.036 176.064 174.990 0.064 0.000 1.447 141 C CA 0.310 59.401 59.018 0.121 0.000 1.773 141 C CB -1.332 26.513 27.740 0.175 0.000 1.793 141 C HN 0.725 nan 8.230 nan 0.000 0.544 142 E N -0.673 119.541 120.200 0.024 0.000 3.673 142 E HA -0.168 4.182 4.350 -0.000 0.000 0.309 142 E C -0.518 176.038 176.600 -0.074 0.000 0.819 142 E CA 0.816 57.198 56.400 -0.029 0.000 1.111 142 E CB -0.907 28.774 29.700 -0.031 0.000 1.561 142 E HN 0.704 nan 8.360 nan 0.000 0.450 143 K N 1.398 121.736 120.400 -0.105 0.000 2.185 143 K HA 0.294 4.614 4.320 -0.000 0.000 0.271 143 K C 0.262 176.426 176.600 -0.727 0.000 1.013 143 K CA 0.128 56.208 56.287 -0.346 0.000 0.943 143 K CB 0.727 33.062 32.500 -0.275 0.000 0.998 143 K HN 0.125 nan 8.250 nan 0.000 0.468 144 E N 1.685 121.480 120.200 -0.676 0.000 2.191 144 E HA 0.422 4.772 4.350 -0.000 0.000 0.278 144 E C -0.892 175.301 176.600 -0.679 0.000 0.972 144 E CA -0.535 55.547 56.400 -0.531 0.000 0.804 144 E CB 0.952 30.529 29.700 -0.205 0.000 1.110 144 E HN 0.266 nan 8.360 nan 0.000 0.394 145 F N 0.156 120.163 119.950 0.095 0.000 2.576 145 F HA 0.252 4.779 4.527 0.000 0.000 0.313 145 F C 0.526 176.352 175.800 0.043 0.000 1.078 145 F CA -1.152 56.885 58.000 0.061 0.000 0.921 145 F CB 1.648 40.679 39.000 0.052 0.000 1.232 145 F HN 0.258 nan 8.300 nan 0.000 0.459 146 S N 0.881 116.710 115.700 0.215 0.000 2.592 146 S HA 0.070 4.540 4.470 -0.000 0.000 0.271 146 S C 1.213 175.929 174.600 0.194 0.000 1.326 146 S CA -0.343 57.964 58.200 0.177 0.000 1.024 146 S CB 0.478 63.764 63.200 0.143 0.000 0.921 146 S HN 0.844 nan 8.310 nan 0.000 0.527 147 H N 3.345 122.418 119.070 0.005 0.000 2.491 147 H HA -0.020 4.536 4.556 -0.000 0.000 0.290 147 H C 1.241 176.553 175.328 -0.027 0.000 1.050 147 H CA 1.572 57.598 56.048 -0.036 0.000 1.309 147 H CB -0.934 28.790 29.762 -0.065 0.000 1.392 147 H HN 0.642 nan 8.280 nan 0.000 0.554 148 N N 1.227 119.739 118.700 -0.314 0.000 2.069 148 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 148 N C 2.200 177.634 175.510 -0.128 0.000 1.031 148 N CA 1.511 54.380 53.050 -0.302 0.000 0.852 148 N CB -0.519 37.857 38.487 -0.186 0.000 1.018 148 N HN 0.243 nan 8.380 nan 0.000 0.423 149 V N 1.459 121.339 119.914 -0.057 0.000 2.343 149 V HA -0.157 3.963 4.120 -0.000 0.000 0.247 149 V C 2.450 178.489 176.094 -0.092 0.000 1.051 149 V CA 1.140 63.415 62.300 -0.043 0.000 1.036 149 V CB -0.450 31.386 31.823 0.022 0.000 0.654 149 V HN 0.079 nan 8.190 nan 0.000 0.451 150 V N -0.517 119.328 119.914 -0.116 0.000 2.720 150 V HA -0.159 3.961 4.120 -0.000 0.000 0.256 150 V C 1.835 177.848 176.094 -0.135 0.000 1.082 150 V CA 1.351 63.530 62.300 -0.202 0.000 1.101 150 V CB -0.638 31.007 31.823 -0.297 0.000 0.693 150 V HN 0.456 nan 8.190 nan 0.000 0.479 151 L N 0.382 121.555 121.223 -0.085 0.000 2.688 151 L HA 0.550 4.890 4.340 -0.000 0.000 0.234 151 L C 0.966 177.803 176.870 -0.055 0.000 1.192 151 L CA 0.449 55.261 54.840 -0.048 0.000 0.984 151 L CB -0.825 41.236 42.059 0.003 0.000 1.232 151 L HN 0.367 nan 8.230 nan 0.000 0.465 152 A N 1.062 123.840 122.820 -0.069 0.000 6.890 152 A HA -0.200 4.120 4.320 -0.000 0.000 0.242 152 A C 0.088 177.643 177.584 -0.049 0.000 2.184 152 A CA 0.891 52.889 52.037 -0.064 0.000 0.705 152 A CB -0.809 18.153 19.000 -0.062 0.000 0.983 152 A HN 0.705 nan 8.150 nan 0.000 0.384 153 N N 0.000 118.672 118.700 -0.047 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 153 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667