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 2pf1_1_A DATA FIRST_RESID 36 DATA SEQUENCE SATDAFWAKY TAcESARNPR EKLNEcLEGN cAEGVGMNYR GNVSVTRSGI DATA SEQUENCE EcQLWRSRYP HKPEINSTTH PGADLRENFc RNPDGSITGP WcYTTSPTLR DATA SEQUENCE REEcSVPVcG QDRVTVEVIP R 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 36 S HA 0.000 nan 4.470 nan 0.000 0.327 36 S C 0.000 174.634 174.600 0.056 0.000 1.055 36 S CA 0.000 58.231 58.200 0.052 0.000 1.107 36 S CB 0.000 63.240 63.200 0.066 0.000 0.593 37 A N 0.178 123.041 122.820 0.073 0.000 3.562 37 A HA 0.149 4.469 4.320 0.001 0.000 0.100 37 A C 1.360 178.993 177.584 0.083 0.000 1.299 37 A CA 1.409 53.481 52.037 0.059 0.000 1.191 37 A CB -1.707 17.318 19.000 0.043 0.000 0.843 37 A HN 1.417 nan 8.150 nan 0.000 0.402 38 T N -2.123 112.500 114.554 0.115 0.000 3.015 38 T HA 0.165 4.516 4.350 0.001 0.000 0.250 38 T C 1.051 175.960 174.700 0.349 0.000 1.057 38 T CA 1.724 63.920 62.100 0.161 0.000 1.066 38 T CB 0.020 68.958 68.868 0.118 0.000 0.959 38 T HN 0.188 nan 8.240 nan 0.000 0.488 39 D N 1.703 122.275 120.400 0.288 0.000 2.219 39 D HA 0.194 4.834 4.640 0.001 0.000 0.205 39 D C 2.298 178.759 176.300 0.269 0.000 0.970 39 D CA 1.149 55.338 54.000 0.315 0.000 0.851 39 D CB -0.363 40.537 40.800 0.167 0.000 0.943 39 D HN 0.576 nan 8.370 nan 0.000 0.488 40 A N -0.125 122.809 122.820 0.189 0.000 1.933 40 A HA -0.162 4.159 4.320 0.001 0.000 0.218 40 A C 2.040 179.706 177.584 0.137 0.000 1.175 40 A CA 1.030 53.146 52.037 0.132 0.000 0.628 40 A CB -0.850 18.209 19.000 0.098 0.000 0.814 40 A HN 0.369 nan 8.150 nan 0.000 0.444 41 F N -1.332 118.594 119.950 -0.040 0.000 2.270 41 F HA 0.004 4.532 4.527 0.001 0.000 0.295 41 F C 1.839 177.555 175.800 -0.139 0.000 1.087 41 F CA 0.928 58.829 58.000 -0.165 0.000 1.365 41 F CB -0.334 38.472 39.000 -0.322 0.000 1.056 41 F HN 0.331 nan 8.300 nan 0.000 0.506 42 W N 0.789 122.112 121.300 0.039 0.000 2.381 42 W HA -0.050 4.611 4.660 0.001 0.000 0.301 42 W C 2.695 179.196 176.519 -0.029 0.000 1.205 42 W CA 1.619 58.961 57.345 -0.005 0.000 1.285 42 W CB -1.046 28.468 29.460 0.092 0.000 1.133 42 W HN 0.107 nan 8.180 nan 0.000 0.521 43 A N 0.893 123.832 122.820 0.199 0.000 1.869 43 A HA -0.305 4.016 4.320 0.001 0.000 0.218 43 A C 1.893 179.492 177.584 0.026 0.000 1.203 43 A CA 2.546 54.644 52.037 0.102 0.000 0.638 43 A CB -0.791 18.254 19.000 0.075 0.000 0.831 43 A HN 0.125 nan 8.150 nan 0.000 0.450 44 K N -1.640 118.741 120.400 -0.031 0.000 2.057 44 K HA -0.037 4.284 4.320 0.001 0.000 0.206 44 K C 1.815 178.329 176.600 -0.144 0.000 1.050 44 K CA 1.426 57.662 56.287 -0.086 0.000 0.935 44 K CB -0.751 31.689 32.500 -0.100 0.000 0.715 44 K HN 0.641 nan 8.250 nan 0.000 0.439 45 Y N 1.670 121.730 120.300 -0.401 0.000 2.242 45 Y HA -0.256 4.295 4.550 0.001 0.000 0.291 45 Y C 2.208 178.014 175.900 -0.156 0.000 1.137 45 Y CA 2.146 59.981 58.100 -0.441 0.000 1.181 45 Y CB -0.612 37.305 38.460 -0.905 0.000 0.989 45 Y HN 0.268 nan 8.280 nan 0.000 0.527 46 T N -1.525 113.024 114.554 -0.008 0.000 2.643 46 T HA -0.234 4.117 4.350 0.001 0.000 0.264 46 T C 2.174 176.814 174.700 -0.100 0.000 1.045 46 T CA 1.555 63.650 62.100 -0.008 0.000 1.155 46 T CB -1.277 67.654 68.868 0.105 0.000 0.863 46 T HN 0.339 nan 8.240 nan 0.000 0.420 47 A N 0.195 122.975 122.820 -0.067 0.000 2.042 47 A HA -0.057 4.263 4.320 0.001 0.000 0.222 47 A C 2.341 179.869 177.584 -0.093 0.000 1.167 47 A CA 1.609 53.612 52.037 -0.056 0.000 0.649 47 A CB -1.213 17.767 19.000 -0.034 0.000 0.809 47 A HN 0.728 nan 8.150 nan 0.000 0.457 48 c N -1.102 117.400 118.600 -0.163 0.000 2.994 48 c HA 0.311 4.881 4.570 0.001 0.000 0.284 48 c C 1.759 175.695 174.090 -0.258 0.000 1.404 48 c CA -0.465 55.760 56.329 -0.174 0.000 1.775 48 c CB -1.205 41.218 42.510 -0.145 0.000 2.458 48 c HN 0.692 nan 8.230 nan 0.000 0.593 49 E N 1.904 121.913 120.200 -0.319 0.000 2.058 49 E HA -0.188 4.162 4.350 0.001 0.000 0.194 49 E C 2.133 178.617 176.600 -0.194 0.000 0.997 49 E CA 2.123 58.305 56.400 -0.364 0.000 0.801 49 E CB 0.086 29.612 29.700 -0.289 0.000 0.746 49 E HN 0.776 nan 8.360 nan 0.000 0.450 50 S N 1.419 117.045 115.700 -0.123 0.000 2.412 50 S HA -0.030 4.440 4.470 0.001 0.000 0.199 50 S C 1.650 176.207 174.600 -0.072 0.000 1.099 50 S CA 0.304 58.459 58.200 -0.074 0.000 1.243 50 S CB -0.699 62.471 63.200 -0.050 0.000 0.996 50 S HN 0.241 nan 8.310 nan 0.000 0.402 51 A N 2.533 125.318 122.820 -0.059 0.000 3.395 51 A HA 0.095 4.416 4.320 0.001 0.000 0.280 51 A C 1.484 179.033 177.584 -0.058 0.000 2.142 51 A CA 0.578 52.586 52.037 -0.048 0.000 1.474 51 A CB -1.192 17.788 19.000 -0.034 0.000 0.834 51 A HN 0.701 nan 8.150 nan 0.000 0.574 52 R N -0.389 120.075 120.500 -0.059 0.000 2.517 52 R HA 0.054 4.395 4.340 0.001 0.000 0.265 52 R C 1.000 177.296 176.300 -0.006 0.000 0.921 52 R CA 0.323 56.393 56.100 -0.050 0.000 1.054 52 R CB -0.217 30.021 30.300 -0.104 0.000 1.340 52 R HN 0.446 nan 8.270 nan 0.000 0.551 53 N N 2.050 120.749 118.700 -0.002 0.000 2.025 53 N HA 0.030 4.771 4.740 0.001 0.000 0.194 53 N C -1.761 173.757 175.510 0.014 0.000 1.069 53 N CA 0.806 53.865 53.050 0.014 0.000 0.855 53 N CB -0.984 37.511 38.487 0.012 0.000 1.054 53 N HN 0.181 nan 8.380 nan 0.000 0.427 54 P HA 0.076 nan 4.420 nan 0.000 0.267 54 P C 0.170 177.473 177.300 0.005 0.000 1.205 54 P CA 0.069 63.173 63.100 0.006 0.000 0.765 54 P CB 0.450 32.151 31.700 0.002 0.000 0.828 55 R N 3.156 123.660 120.500 0.007 0.000 2.159 55 R HA -0.179 4.161 4.340 0.001 0.000 0.237 55 R C 1.317 177.618 176.300 0.001 0.000 1.131 55 R CA 1.240 57.344 56.100 0.007 0.000 0.982 55 R CB -0.835 29.470 30.300 0.009 0.000 0.868 55 R HN 0.444 nan 8.270 nan 0.000 0.453 56 E N 1.465 121.665 120.200 -0.000 0.000 2.015 56 E HA -0.160 4.190 4.350 0.001 0.000 0.191 56 E C 1.656 178.253 176.600 -0.006 0.000 0.991 56 E CA 1.129 57.527 56.400 -0.003 0.000 0.802 56 E CB 0.040 29.738 29.700 -0.003 0.000 0.759 56 E HN 0.055 nan 8.360 nan 0.000 0.447 57 K N 1.045 121.442 120.400 -0.006 0.000 2.103 57 K HA -0.092 4.229 4.320 0.001 0.000 0.207 57 K C 1.976 178.566 176.600 -0.015 0.000 1.048 57 K CA 0.630 56.911 56.287 -0.010 0.000 0.930 57 K CB -0.536 31.959 32.500 -0.009 0.000 0.716 57 K HN 0.180 nan 8.250 nan 0.000 0.444 58 L N 0.242 121.457 121.223 -0.014 0.000 2.375 58 L HA -0.005 4.335 4.340 0.001 0.000 0.215 58 L C 0.882 177.741 176.870 -0.018 0.000 1.108 58 L CA 1.287 56.115 54.840 -0.020 0.000 0.830 58 L CB -0.552 41.499 42.059 -0.012 0.000 0.959 58 L HN 0.170 nan 8.230 nan 0.000 0.457 59 N N 0.638 119.331 118.700 -0.012 0.000 2.173 59 N HA -0.202 4.538 4.740 0.001 0.000 0.184 59 N C 1.559 177.057 175.510 -0.020 0.000 1.025 59 N CA 1.267 54.309 53.050 -0.013 0.000 0.852 59 N CB -0.164 38.318 38.487 -0.009 0.000 0.998 59 N HN 0.373 nan 8.380 nan 0.000 0.427 60 E N 0.680 120.869 120.200 -0.017 0.000 2.136 60 E HA -0.271 4.080 4.350 0.001 0.000 0.208 60 E C 2.014 178.602 176.600 -0.019 0.000 1.035 60 E CA 1.632 58.022 56.400 -0.016 0.000 0.838 60 E CB -0.330 29.364 29.700 -0.010 0.000 0.748 60 E HN 0.318 nan 8.360 nan 0.000 0.459 61 c N -0.414 118.175 118.600 -0.020 0.000 2.436 61 c HA -0.106 4.464 4.570 0.001 0.000 0.277 61 c C 2.562 176.632 174.090 -0.033 0.000 1.241 61 c CA 1.164 57.479 56.329 -0.022 0.000 1.721 61 c CB -1.121 41.368 42.510 -0.034 0.000 2.043 61 c HN 0.541 nan 8.230 nan 0.000 0.472 62 L N 0.443 121.643 121.223 -0.038 0.000 2.093 62 L HA 0.045 4.385 4.340 0.001 0.000 0.208 62 L C 1.338 178.177 176.870 -0.052 0.000 1.085 62 L CA 1.187 56.001 54.840 -0.043 0.000 0.755 62 L CB -0.770 41.269 42.059 -0.033 0.000 0.904 62 L HN 0.322 nan 8.230 nan 0.000 0.435 63 E N 0.958 121.131 120.200 -0.047 0.000 2.292 63 E HA 0.183 4.533 4.350 0.001 0.000 0.265 63 E C 0.516 177.063 176.600 -0.087 0.000 1.093 63 E CA -0.221 56.142 56.400 -0.061 0.000 0.922 63 E CB 0.450 30.123 29.700 -0.046 0.000 1.001 63 E HN 0.238 nan 8.360 nan 0.000 0.444 64 G N 3.476 112.194 108.800 -0.137 0.000 2.367 64 G HA2 0.035 3.995 3.960 0.001 0.000 0.280 64 G HA3 0.035 3.995 3.960 0.001 0.000 0.280 64 G C 0.147 174.876 174.900 -0.286 0.000 1.175 64 G CA -0.054 44.905 45.100 -0.236 0.000 1.001 64 G HN 0.751 nan 8.290 nan 0.000 0.437 65 N N -0.256 118.337 118.700 -0.179 0.000 1.976 65 N HA 0.030 4.771 4.740 0.001 0.000 0.273 65 N C -0.054 175.572 175.510 0.193 0.000 1.228 65 N CA -0.011 53.001 53.050 -0.063 0.000 0.762 65 N CB 0.775 39.235 38.487 -0.045 0.000 1.535 65 N HN 0.690 nan 8.380 nan 0.000 0.577 66 c N 0.192 118.924 118.600 0.220 0.000 2.994 66 c HA 0.912 5.483 4.570 0.001 0.000 0.305 66 c C -0.256 173.966 174.090 0.220 0.000 1.251 66 c CA -1.281 55.172 56.329 0.206 0.000 1.478 66 c CB 0.681 43.240 42.510 0.082 0.000 1.922 66 c HN 0.216 nan 8.230 nan 0.000 0.472 67 A N 1.240 124.118 122.820 0.098 0.000 2.366 67 A HA 0.656 4.976 4.320 0.001 0.000 0.272 67 A C -0.088 177.505 177.584 0.016 0.000 1.135 67 A CA 0.290 52.344 52.037 0.028 0.000 0.804 67 A CB 0.303 19.258 19.000 -0.075 0.000 1.064 67 A HN 0.837 nan 8.150 nan 0.000 0.499 68 E N 1.557 121.767 120.200 0.016 0.000 2.129 68 E HA 0.514 4.865 4.350 0.001 0.000 0.268 68 E C 0.935 177.530 176.600 -0.009 0.000 0.900 68 E CA 0.688 57.087 56.400 -0.003 0.000 0.755 68 E CB 1.054 30.748 29.700 -0.010 0.000 1.117 68 E HN 1.283 nan 8.360 nan 0.000 0.410 69 G N 2.349 111.141 108.800 -0.013 0.000 2.595 69 G HA2 -0.298 3.662 3.960 0.001 0.000 0.382 69 G HA3 -0.298 3.662 3.960 0.001 0.000 0.382 69 G C 0.368 175.263 174.900 -0.007 0.000 1.327 69 G CA -0.072 45.021 45.100 -0.011 0.000 0.916 69 G HN 1.141 nan 8.290 nan 0.000 0.547 70 V N -1.055 118.859 119.914 0.000 0.000 2.931 70 V HA 0.363 4.483 4.120 0.001 0.000 0.290 70 V C 1.303 177.403 176.094 0.011 0.000 1.315 70 V CA 1.264 63.571 62.300 0.012 0.000 1.393 70 V CB 0.371 32.208 31.823 0.024 0.000 0.887 70 V HN 2.258 nan 8.190 nan 0.000 0.520 71 G N 4.256 113.061 108.800 0.009 0.000 3.714 71 G HA2 0.406 4.366 3.960 0.001 0.000 0.276 71 G HA3 0.406 4.366 3.960 0.001 0.000 0.276 71 G C 0.367 175.297 174.900 0.050 0.000 1.058 71 G CA -0.096 45.010 45.100 0.011 0.000 1.700 71 G HN 0.915 nan 8.290 nan 0.000 0.605 72 M N 1.010 120.632 119.600 0.037 0.000 2.175 72 M HA -0.006 4.474 4.480 0.001 0.000 0.264 72 M C 1.720 178.041 176.300 0.035 0.000 1.063 72 M CA 0.640 55.958 55.300 0.029 0.000 1.119 72 M CB 0.147 32.761 32.600 0.022 0.000 1.377 72 M HN 0.536 nan 8.290 nan 0.000 0.415 73 N N 0.245 118.970 118.700 0.042 0.000 2.415 73 N HA -0.056 4.685 4.740 0.001 0.000 0.250 73 N C -1.817 173.774 175.510 0.134 0.000 1.127 73 N CA 0.198 53.271 53.050 0.038 0.000 0.945 73 N CB 0.524 39.021 38.487 0.018 0.000 1.196 73 N HN 0.258 nan 8.380 nan 0.000 0.499 74 Y N 2.932 123.197 120.300 -0.057 0.000 2.168 74 Y HA 0.186 4.737 4.550 0.001 0.000 0.313 74 Y C -1.306 174.550 175.900 -0.074 0.000 1.290 74 Y CA -0.697 57.366 58.100 -0.062 0.000 1.410 74 Y CB 0.638 39.066 38.460 -0.052 0.000 1.306 74 Y HN 0.508 nan 8.280 nan 0.000 0.384 75 R N 3.817 123.828 120.500 -0.816 0.000 2.661 75 R HA 0.310 4.651 4.340 0.001 0.000 0.429 75 R C 0.850 176.717 176.300 -0.722 0.000 1.044 75 R CA 0.158 55.912 56.100 -0.577 0.000 1.065 75 R CB 0.615 30.726 30.300 -0.314 0.000 1.377 75 R HN 0.808 nan 8.270 nan 0.000 0.600 76 G N 1.530 109.568 108.800 -1.269 0.000 2.190 76 G HA2 -0.179 3.781 3.960 0.001 0.000 0.295 76 G HA3 -0.179 3.781 3.960 0.001 0.000 0.295 76 G C 0.135 174.678 174.900 -0.595 0.000 1.507 76 G CA 0.338 44.870 45.100 -0.946 0.000 1.034 76 G HN 0.334 nan 8.290 nan 0.000 0.483 77 N N -1.485 117.002 118.700 -0.355 0.000 3.161 77 N HA 0.231 4.971 4.740 0.001 0.000 0.174 77 N C -1.192 174.321 175.510 0.004 0.000 1.308 77 N CA -0.028 52.760 53.050 -0.436 0.000 1.294 77 N CB 1.024 39.327 38.487 -0.306 0.000 1.642 77 N HN 0.714 nan 8.380 nan 0.000 0.624 78 V N -0.580 119.442 119.914 0.180 0.000 2.509 78 V HA 0.563 4.684 4.120 0.001 0.000 0.289 78 V C 0.212 176.455 176.094 0.248 0.000 1.026 78 V CA -0.367 62.050 62.300 0.196 0.000 0.872 78 V CB 1.493 33.402 31.823 0.144 0.000 1.017 78 V HN 0.202 nan 8.190 nan 0.000 0.436 79 S N 3.972 119.812 115.700 0.234 0.000 2.593 79 S HA 0.291 4.761 4.470 0.001 0.000 0.217 79 S C 0.417 175.073 174.600 0.094 0.000 0.966 79 S CA 0.292 58.599 58.200 0.179 0.000 0.914 79 S CB 0.025 63.323 63.200 0.162 0.000 0.776 79 S HN 0.823 nan 8.310 nan 0.000 0.523 80 V N 1.507 121.470 119.914 0.082 0.000 2.914 80 V HA 0.550 4.671 4.120 0.001 0.000 0.314 80 V C 0.471 176.593 176.094 0.046 0.000 1.084 80 V CA -1.111 61.220 62.300 0.053 0.000 0.963 80 V CB 1.900 33.751 31.823 0.047 0.000 1.025 80 V HN 0.348 nan 8.190 nan 0.000 0.432 81 T N -0.302 114.273 114.554 0.036 0.000 2.824 81 T HA 0.291 4.642 4.350 0.001 0.000 0.277 81 T C 1.157 175.871 174.700 0.023 0.000 0.975 81 T CA -0.129 61.991 62.100 0.034 0.000 0.966 81 T CB 0.829 69.716 68.868 0.033 0.000 1.054 81 T HN 0.851 nan 8.240 nan 0.000 0.533 82 R N 0.290 120.801 120.500 0.018 0.000 2.293 82 R HA -0.049 4.291 4.340 0.001 0.000 0.219 82 R C 1.521 177.825 176.300 0.007 0.000 1.091 82 R CA 1.661 57.766 56.100 0.009 0.000 1.004 82 R CB -0.625 29.677 30.300 0.003 0.000 0.865 82 R HN 0.652 nan 8.270 nan 0.000 0.469 83 S N -1.617 114.088 115.700 0.009 0.000 2.557 83 S HA 0.310 4.780 4.470 0.001 0.000 0.223 83 S C 1.190 175.796 174.600 0.011 0.000 0.969 83 S CA -0.002 58.202 58.200 0.007 0.000 0.927 83 S CB 0.835 64.037 63.200 0.004 0.000 0.806 83 S HN 0.607 nan 8.310 nan 0.000 0.489 84 G N 1.274 110.083 108.800 0.015 0.000 2.213 84 G HA2 -0.206 3.755 3.960 0.001 0.000 0.236 84 G HA3 -0.206 3.755 3.960 0.001 0.000 0.236 84 G C 0.020 174.931 174.900 0.019 0.000 0.991 84 G CA -0.066 45.044 45.100 0.016 0.000 0.629 84 G HN 0.581 nan 8.290 nan 0.000 0.517 85 I N 1.336 121.918 120.570 0.020 0.000 2.638 85 I HA 0.302 4.472 4.170 0.001 0.000 0.286 85 I C 0.711 176.842 176.117 0.024 0.000 1.088 85 I CA -0.286 61.027 61.300 0.022 0.000 1.397 85 I CB 1.013 39.028 38.000 0.025 0.000 1.414 85 I HN 0.050 nan 8.210 nan 0.000 0.566 86 E N 4.378 124.591 120.200 0.021 0.000 2.167 86 E HA 0.201 4.551 4.350 0.001 0.000 0.284 86 E C -0.955 175.649 176.600 0.006 0.000 1.016 86 E CA -0.642 55.768 56.400 0.017 0.000 0.817 86 E CB 1.066 30.774 29.700 0.013 0.000 1.080 86 E HN 0.638 nan 8.360 nan 0.000 0.397 87 c N 3.739 122.337 118.600 -0.004 0.000 2.634 87 c HA -0.035 4.536 4.570 0.001 0.000 0.417 87 c C 0.886 174.933 174.090 -0.073 0.000 1.334 87 c CA 0.067 56.369 56.329 -0.045 0.000 1.829 87 c CB -0.034 42.436 42.510 -0.066 0.000 2.665 87 c HN 0.726 nan 8.230 nan 0.000 0.614 88 Q N 1.913 121.657 119.800 -0.095 0.000 2.256 88 Q HA 0.509 4.849 4.340 0.001 0.000 0.232 88 Q C -0.793 175.095 176.000 -0.187 0.000 0.965 88 Q CA -0.626 55.119 55.803 -0.097 0.000 0.908 88 Q CB 0.547 29.255 28.738 -0.051 0.000 1.209 88 Q HN 0.692 nan 8.270 nan 0.000 0.489 89 L N 2.242 123.388 121.223 -0.129 0.000 2.426 89 L HA -0.022 4.318 4.340 0.001 0.000 0.271 89 L C 0.659 177.480 176.870 -0.082 0.000 1.169 89 L CA -0.173 54.603 54.840 -0.107 0.000 0.836 89 L CB 0.384 42.421 42.059 -0.036 0.000 1.112 89 L HN 0.878 nan 8.230 nan 0.000 0.465 90 W N 1.638 122.960 121.300 0.037 0.000 2.358 90 W HA -0.125 4.535 4.660 0.001 0.000 0.303 90 W C 2.459 179.006 176.519 0.046 0.000 1.208 90 W CA 0.731 58.122 57.345 0.076 0.000 1.274 90 W CB -0.087 29.402 29.460 0.049 0.000 1.138 90 W HN 0.516 nan 8.180 nan 0.000 0.515 91 R N -0.351 120.275 120.500 0.209 0.000 2.173 91 R HA 0.078 4.419 4.340 0.001 0.000 0.208 91 R C 1.042 177.385 176.300 0.072 0.000 1.035 91 R CA 0.288 56.464 56.100 0.127 0.000 1.004 91 R CB -0.401 29.954 30.300 0.091 0.000 0.917 91 R HN -0.194 nan 8.270 nan 0.000 0.462 92 S N 1.998 117.727 115.700 0.048 0.000 2.752 92 S HA -0.054 4.417 4.470 0.001 0.000 0.329 92 S C 0.258 174.865 174.600 0.011 0.000 1.204 92 S CA 0.248 58.462 58.200 0.024 0.000 1.252 92 S CB -0.058 63.146 63.200 0.007 0.000 1.053 92 S HN 0.276 nan 8.310 nan 0.000 0.533 93 R N 3.591 124.105 120.500 0.025 0.000 3.301 93 R HA 0.432 4.772 4.340 0.001 0.000 0.286 93 R C -0.925 175.391 176.300 0.027 0.000 1.386 93 R CA -0.661 55.436 56.100 -0.006 0.000 1.607 93 R CB 0.025 30.322 30.300 -0.005 0.000 1.305 93 R HN 0.498 nan 8.270 nan 0.000 0.637 94 Y N 0.836 121.080 120.300 -0.093 0.000 2.474 94 Y HA 0.306 4.857 4.550 0.001 0.000 0.326 94 Y C -2.393 173.403 175.900 -0.173 0.000 1.160 94 Y CA -2.061 55.968 58.100 -0.118 0.000 1.056 94 Y CB 2.143 40.551 38.460 -0.088 0.000 1.330 94 Y HN 0.081 nan 8.280 nan 0.000 0.447 95 P HA -0.032 nan 4.420 nan 0.000 0.221 95 P C -0.548 176.111 177.300 -1.068 0.000 1.150 95 P CA 1.477 63.492 63.100 -1.808 0.000 0.800 95 P CB 0.252 31.122 31.700 -1.384 0.000 0.787 96 H N -0.281 118.536 119.070 -0.421 0.000 2.469 96 H HA 0.391 4.948 4.556 0.001 0.000 0.342 96 H C -0.058 175.081 175.328 -0.314 0.000 1.115 96 H CA -0.883 54.980 56.048 -0.308 0.000 1.204 96 H CB 1.224 30.838 29.762 -0.246 0.000 1.492 96 H HN -0.196 nan 8.280 nan 0.000 0.499 97 K N 3.812 124.133 120.400 -0.131 0.000 2.273 97 K HA 0.246 4.566 4.320 0.001 0.000 0.287 97 K C -2.383 174.084 176.600 -0.222 0.000 1.089 97 K CA -1.622 54.585 56.287 -0.133 0.000 0.909 97 K CB 0.344 32.813 32.500 -0.052 0.000 1.123 97 K HN 0.361 nan 8.250 nan 0.000 0.473 98 P HA 0.149 nan 4.420 nan 0.000 0.286 98 P C -0.459 176.883 177.300 0.070 0.000 1.269 98 P CA -0.461 62.429 63.100 -0.351 0.000 0.787 98 P CB 1.501 32.999 31.700 -0.337 0.000 0.920 99 E N 1.783 122.101 120.200 0.196 0.000 2.152 99 E HA -0.022 4.329 4.350 0.001 0.000 0.192 99 E C 0.410 177.164 176.600 0.257 0.000 0.983 99 E CA 0.915 57.430 56.400 0.192 0.000 0.818 99 E CB -0.686 29.125 29.700 0.186 0.000 0.758 99 E HN 0.417 nan 8.360 nan 0.000 0.467 100 I N 2.210 123.013 120.570 0.389 0.000 2.395 100 I HA 0.232 4.403 4.170 0.001 0.000 0.289 100 I C -0.366 175.945 176.117 0.323 0.000 1.023 100 I CA -0.535 60.929 61.300 0.272 0.000 1.350 100 I CB 0.484 38.517 38.000 0.055 0.000 1.409 100 I HN 0.038 nan 8.210 nan 0.000 0.507 101 N N 1.967 120.791 118.700 0.206 0.000 2.452 101 N HA 0.108 4.848 4.740 0.001 0.000 0.277 101 N C 0.100 175.681 175.510 0.119 0.000 1.078 101 N CA -0.700 52.461 53.050 0.184 0.000 0.947 101 N CB 1.263 39.854 38.487 0.174 0.000 1.655 101 N HN 0.330 nan 8.380 nan 0.000 0.490 102 S N 1.059 116.790 115.700 0.050 0.000 2.535 102 S HA -0.141 4.330 4.470 0.001 0.000 0.259 102 S C 0.184 174.812 174.600 0.047 0.000 0.977 102 S CA 1.335 59.541 58.200 0.010 0.000 0.962 102 S CB -0.770 62.427 63.200 -0.005 0.000 0.742 102 S HN 0.649 nan 8.310 nan 0.000 0.530 103 T N 1.154 115.754 114.554 0.077 0.000 3.313 103 T HA 0.379 4.729 4.350 0.001 0.000 0.263 103 T C 0.137 174.886 174.700 0.081 0.000 0.983 103 T CA 0.088 62.229 62.100 0.068 0.000 0.963 103 T CB 0.369 69.278 68.868 0.069 0.000 1.141 103 T HN 0.445 nan 8.240 nan 0.000 0.526 104 T N -1.289 113.320 114.554 0.091 0.000 3.830 104 T HA 0.013 4.363 4.350 0.001 0.000 0.283 104 T C 0.149 174.756 174.700 -0.155 0.000 0.919 104 T CA -0.310 61.824 62.100 0.056 0.000 0.712 104 T CB 0.043 69.071 68.868 0.267 0.000 1.177 104 T HN 0.412 nan 8.240 nan 0.000 0.879 105 H N 1.526 120.586 119.070 -0.017 0.000 2.439 105 H HA 0.240 4.796 4.556 0.001 0.000 0.230 105 H C -2.181 173.111 175.328 -0.059 0.000 1.420 105 H CA -1.501 54.519 56.048 -0.047 0.000 1.305 105 H CB 1.366 31.073 29.762 -0.091 0.000 1.667 105 H HN 0.143 nan 8.280 nan 0.000 0.515 106 P HA -0.217 nan 4.420 nan 0.000 0.214 106 P C 1.839 179.138 177.300 -0.002 0.000 1.169 106 P CA 1.595 64.693 63.100 -0.004 0.000 0.908 106 P CB 0.096 31.788 31.700 -0.013 0.000 0.791 107 G N 1.101 109.899 108.800 -0.003 0.000 3.628 107 G HA2 -0.328 3.633 3.960 0.001 0.000 0.237 107 G HA3 -0.328 3.633 3.960 0.001 0.000 0.237 107 G C 0.664 175.555 174.900 -0.014 0.000 0.968 107 G CA 1.691 46.794 45.100 0.005 0.000 0.734 107 G HN 0.631 nan 8.290 nan 0.000 1.273 108 A N 0.085 122.891 122.820 -0.023 0.000 2.632 108 A HA 0.223 4.544 4.320 0.001 0.000 0.229 108 A C 0.459 177.960 177.584 -0.139 0.000 1.047 108 A CA 1.187 53.164 52.037 -0.100 0.000 0.754 108 A CB -0.100 18.820 19.000 -0.134 0.000 0.969 108 A HN 0.699 nan 8.150 nan 0.000 0.509 109 D N 1.987 122.294 120.400 -0.155 0.000 2.557 109 D HA 0.320 4.961 4.640 0.001 0.000 0.236 109 D C -0.019 176.170 176.300 -0.186 0.000 1.154 109 D CA -0.210 53.720 54.000 -0.116 0.000 0.985 109 D CB -0.275 40.486 40.800 -0.065 0.000 1.010 109 D HN 0.410 nan 8.370 nan 0.000 0.516 110 L N 3.036 124.064 121.223 -0.326 0.000 2.511 110 L HA 0.179 4.520 4.340 0.001 0.000 0.239 110 L C 0.659 177.424 176.870 -0.175 0.000 1.400 110 L CA -0.075 54.391 54.840 -0.623 0.000 1.226 110 L CB -0.621 41.035 42.059 -0.672 0.000 1.475 110 L HN 0.224 nan 8.230 nan 0.000 0.428 111 R N 2.232 122.745 120.500 0.022 0.000 2.220 111 R HA 0.154 4.495 4.340 0.001 0.000 0.340 111 R C -0.029 176.311 176.300 0.068 0.000 1.076 111 R CA -0.387 55.796 56.100 0.137 0.000 0.920 111 R CB 0.256 30.747 30.300 0.318 0.000 1.062 111 R HN 0.461 nan 8.270 nan 0.000 0.469 112 E N 3.098 123.311 120.200 0.022 0.000 2.168 112 E HA -0.391 3.959 4.350 0.001 0.000 0.366 112 E C -0.052 176.409 176.600 -0.232 0.000 0.676 112 E CA 0.910 57.245 56.400 -0.109 0.000 1.332 112 E CB 0.117 29.635 29.700 -0.305 0.000 0.549 112 E HN 0.833 nan 8.360 nan 0.000 0.403 113 N N 1.929 120.537 118.700 -0.153 0.000 2.228 113 N HA -0.273 4.467 4.740 0.001 0.000 0.248 113 N C -0.841 174.643 175.510 -0.043 0.000 1.095 113 N CA 1.517 54.431 53.050 -0.225 0.000 0.844 113 N CB -0.659 37.703 38.487 -0.209 0.000 1.155 113 N HN 0.396 nan 8.380 nan 0.000 0.618 114 F N 0.087 120.182 119.950 0.242 0.000 2.284 114 F HA 0.338 4.865 4.527 0.001 0.000 0.297 114 F C 1.315 177.281 175.800 0.276 0.000 1.215 114 F CA -1.134 56.991 58.000 0.208 0.000 1.120 114 F CB 0.129 39.234 39.000 0.175 0.000 1.426 114 F HN -0.046 nan 8.300 nan 0.000 0.514 115 c N 2.338 121.216 118.600 0.464 0.000 2.307 115 c HA 0.690 5.261 4.570 0.001 0.000 0.340 115 c C 0.368 174.655 174.090 0.327 0.000 1.275 115 c CA -0.586 55.932 56.329 0.314 0.000 1.811 115 c CB 0.234 42.853 42.510 0.182 0.000 2.372 115 c HN 0.495 nan 8.230 nan 0.000 0.531 116 R N 2.061 122.653 120.500 0.153 0.000 3.018 116 R HA 0.537 4.877 4.340 0.001 0.000 0.243 116 R C -0.603 175.490 176.300 -0.345 0.000 1.315 116 R CA -0.928 55.122 56.100 -0.083 0.000 1.039 116 R CB 0.612 30.713 30.300 -0.331 0.000 1.315 116 R HN 0.628 nan 8.270 nan 0.000 0.492 117 N N 0.202 118.685 118.700 -0.361 0.000 2.725 117 N HA 0.196 4.937 4.740 0.001 0.000 0.225 117 N C -2.339 173.081 175.510 -0.150 0.000 1.465 117 N CA -0.694 52.206 53.050 -0.249 0.000 0.830 117 N CB 0.607 39.072 38.487 -0.037 0.000 1.460 117 N HN 0.139 nan 8.380 nan 0.000 0.538 118 P HA -0.006 nan 4.420 nan 0.000 0.225 118 P C 0.254 177.585 177.300 0.052 0.000 1.156 118 P CA 1.088 64.090 63.100 -0.163 0.000 0.787 118 P CB 0.483 31.875 31.700 -0.514 0.000 0.802 119 D N 0.101 120.572 120.400 0.119 0.000 2.296 119 D HA 0.239 4.880 4.640 0.001 0.000 0.248 119 D C 1.372 177.767 176.300 0.158 0.000 1.162 119 D CA 1.083 55.204 54.000 0.202 0.000 0.956 119 D CB -1.094 39.849 40.800 0.239 0.000 1.011 119 D HN 0.162 nan 8.370 nan 0.000 0.404 120 G N -0.835 108.056 108.800 0.152 0.000 3.829 120 G HA2 0.053 4.013 3.960 0.001 0.000 0.226 120 G HA3 0.053 4.013 3.960 0.001 0.000 0.226 120 G C -0.296 174.661 174.900 0.095 0.000 1.243 120 G CA -0.304 44.857 45.100 0.102 0.000 1.211 120 G HN 0.345 nan 8.290 nan 0.000 0.641 121 S N 0.292 116.075 115.700 0.139 0.000 2.558 121 S HA 0.198 4.669 4.470 0.001 0.000 0.291 121 S C 1.892 176.533 174.600 0.068 0.000 1.306 121 S CA -0.378 57.884 58.200 0.103 0.000 1.056 121 S CB 0.357 63.650 63.200 0.155 0.000 0.836 121 S HN 0.240 nan 8.310 nan 0.000 0.504 122 I N 3.310 123.898 120.570 0.031 0.000 2.353 122 I HA -0.114 4.056 4.170 0.001 0.000 0.248 122 I C 2.706 178.831 176.117 0.014 0.000 1.119 122 I CA 1.560 62.870 61.300 0.016 0.000 1.417 122 I CB -1.715 36.286 38.000 0.003 0.000 1.078 122 I HN 0.804 nan 8.210 nan 0.000 0.421 123 T N -1.198 113.364 114.554 0.013 0.000 2.821 123 T HA 0.180 4.531 4.350 0.001 0.000 0.267 123 T C 1.133 175.851 174.700 0.031 0.000 1.046 123 T CA 0.876 62.982 62.100 0.011 0.000 1.139 123 T CB -0.283 68.580 68.868 -0.009 0.000 0.871 123 T HN 0.518 nan 8.240 nan 0.000 0.454 124 G N 1.206 110.050 108.800 0.074 0.000 2.343 124 G HA2 0.214 4.175 3.960 0.001 0.000 0.562 124 G HA3 0.214 4.175 3.960 0.001 0.000 0.562 124 G C -3.213 171.768 174.900 0.134 0.000 1.269 124 G CA -0.793 44.348 45.100 0.069 0.000 1.011 124 G HN 0.298 nan 8.290 nan 0.000 0.498 125 P HA 0.242 nan 4.420 nan 0.000 0.261 125 P C 0.242 177.585 177.300 0.072 0.000 1.183 125 P CA 0.368 63.439 63.100 -0.048 0.000 0.761 125 P CB 0.078 31.658 31.700 -0.200 0.000 0.785 126 W N 3.559 124.866 121.300 0.012 0.000 3.307 126 W HA 0.709 5.369 4.660 0.001 0.000 0.325 126 W C -1.152 175.388 176.519 0.036 0.000 1.255 126 W CA -0.939 56.401 57.345 -0.008 0.000 1.006 126 W CB 0.904 30.334 29.460 -0.050 0.000 1.608 126 W HN 0.614 nan 8.180 nan 0.000 0.620 127 c N -0.408 118.454 118.600 0.436 0.000 3.292 127 c HA 0.585 5.156 4.570 0.001 0.000 0.338 127 c C -1.743 172.376 174.090 0.048 0.000 1.323 127 c CA -0.947 55.393 56.329 0.018 0.000 1.232 127 c CB 0.656 43.115 42.510 -0.085 0.000 1.517 127 c HN 0.661 nan 8.230 nan 0.000 0.470 128 Y N 1.971 122.217 120.300 -0.089 0.000 2.350 128 Y HA 0.492 5.043 4.550 0.001 0.000 0.340 128 Y C 1.487 177.367 175.900 -0.033 0.000 1.006 128 Y CA 0.268 58.351 58.100 -0.029 0.000 1.166 128 Y CB 1.171 39.609 38.460 -0.036 0.000 1.168 128 Y HN 0.837 nan 8.280 nan 0.000 0.502 129 T N 1.236 115.888 114.554 0.164 0.000 2.766 129 T HA 0.062 4.413 4.350 0.001 0.000 0.295 129 T C 1.192 175.997 174.700 0.175 0.000 1.024 129 T CA 0.425 62.605 62.100 0.133 0.000 1.018 129 T CB 0.467 69.393 68.868 0.096 0.000 1.002 129 T HN 0.844 nan 8.240 nan 0.000 0.532 130 T N -1.925 112.675 114.554 0.076 0.000 3.054 130 T HA 0.251 4.602 4.350 0.001 0.000 0.255 130 T C 0.745 175.443 174.700 -0.003 0.000 1.035 130 T CA -0.376 61.726 62.100 0.004 0.000 0.941 130 T CB 0.252 69.118 68.868 -0.005 0.000 1.026 130 T HN 0.339 nan 8.240 nan 0.000 0.533 131 S N 2.714 118.449 115.700 0.058 0.000 2.475 131 S HA 0.396 4.867 4.470 0.001 0.000 0.281 131 S C -1.611 173.035 174.600 0.076 0.000 1.198 131 S CA -1.644 56.585 58.200 0.049 0.000 1.063 131 S CB 1.274 64.507 63.200 0.055 0.000 0.972 131 S HN 0.046 nan 8.310 nan 0.000 0.486 132 P HA -0.046 nan 4.420 nan 0.000 0.222 132 P C 1.155 178.541 177.300 0.142 0.000 1.147 132 P CA 1.087 64.166 63.100 -0.035 0.000 0.790 132 P CB -0.298 31.352 31.700 -0.083 0.000 0.780 133 T N -4.143 110.470 114.554 0.099 0.000 3.122 133 T HA 0.220 4.571 4.350 0.001 0.000 0.250 133 T C 0.274 174.999 174.700 0.040 0.000 1.067 133 T CA -0.237 61.904 62.100 0.069 0.000 0.966 133 T CB -0.544 68.342 68.868 0.030 0.000 1.002 133 T HN -0.110 nan 8.240 nan 0.000 0.542 134 L N 1.344 122.603 121.223 0.060 0.000 2.401 134 L HA 0.565 4.906 4.340 0.001 0.000 0.263 134 L C 0.989 177.737 176.870 -0.203 0.000 1.004 134 L CA -0.752 54.066 54.840 -0.036 0.000 0.881 134 L CB 1.336 43.391 42.059 -0.008 0.000 1.219 134 L HN -0.034 nan 8.230 nan 0.000 0.441 135 R N 2.480 122.701 120.500 -0.464 0.000 2.070 135 R HA 0.080 4.421 4.340 0.001 0.000 0.233 135 R C 0.208 176.317 176.300 -0.319 0.000 1.137 135 R CA 1.270 56.864 56.100 -0.845 0.000 0.945 135 R CB 0.320 30.372 30.300 -0.412 0.000 0.845 135 R HN 0.615 nan 8.270 nan 0.000 0.430 136 R N -0.638 119.724 120.500 -0.231 0.000 2.707 136 R HA 0.267 4.607 4.340 0.001 0.000 0.272 136 R C -1.728 174.481 176.300 -0.151 0.000 1.011 136 R CA -0.547 55.433 56.100 -0.199 0.000 0.893 136 R CB 2.148 32.149 30.300 -0.499 0.000 1.233 136 R HN 0.122 nan 8.270 nan 0.000 0.464 137 E N 1.251 121.424 120.200 -0.045 0.000 2.390 137 E HA 0.131 4.481 4.350 0.001 0.000 0.280 137 E C -1.150 175.503 176.600 0.088 0.000 0.992 137 E CA -0.761 55.626 56.400 -0.021 0.000 0.790 137 E CB 1.339 31.032 29.700 -0.011 0.000 1.248 137 E HN 0.558 nan 8.360 nan 0.000 0.447 138 E N 1.254 121.494 120.200 0.067 0.000 2.391 138 E HA 0.293 4.644 4.350 0.001 0.000 0.255 138 E C -0.561 176.082 176.600 0.072 0.000 1.187 138 E CA -0.429 56.044 56.400 0.122 0.000 0.941 138 E CB 0.844 30.586 29.700 0.070 0.000 1.010 138 E HN 0.429 nan 8.360 nan 0.000 0.458 139 c N 0.465 119.094 118.600 0.048 0.000 2.507 139 c HA 0.428 4.998 4.570 0.001 0.000 0.319 139 c C 0.296 174.363 174.090 -0.039 0.000 1.208 139 c CA -0.833 55.501 56.329 0.009 0.000 1.619 139 c CB 1.352 43.863 42.510 0.001 0.000 2.230 139 c HN 0.746 nan 8.230 nan 0.000 0.492 140 S N 1.650 117.331 115.700 -0.030 0.000 2.465 140 S HA 0.690 5.161 4.470 0.001 0.000 0.279 140 S C -0.593 173.965 174.600 -0.070 0.000 1.201 140 S CA -0.186 57.989 58.200 -0.042 0.000 1.053 140 S CB -0.042 63.147 63.200 -0.019 0.000 0.953 140 S HN 0.589 nan 8.310 nan 0.000 0.488 141 V N 6.528 126.375 119.914 -0.111 0.000 3.049 141 V HA 0.547 4.667 4.120 0.001 0.000 0.309 141 V C -2.515 173.524 176.094 -0.091 0.000 1.148 141 V CA -2.205 60.003 62.300 -0.153 0.000 0.990 141 V CB 2.086 33.665 31.823 -0.406 0.000 1.039 141 V HN 0.687 nan 8.190 nan 0.000 0.430 142 P HA 0.149 nan 4.420 nan 0.000 0.267 142 P C -0.228 177.067 177.300 -0.008 0.000 1.209 142 P CA 0.264 63.363 63.100 -0.002 0.000 0.763 142 P CB 0.548 32.272 31.700 0.040 0.000 0.816 143 V N 4.407 124.313 119.914 -0.014 0.000 3.051 143 V HA 0.013 4.134 4.120 0.001 0.000 0.306 143 V C 0.721 176.819 176.094 0.007 0.000 1.083 143 V CA 0.055 62.349 62.300 -0.011 0.000 1.104 143 V CB 0.706 32.520 31.823 -0.015 0.000 1.027 143 V HN 0.657 nan 8.190 nan 0.000 0.483 144 c N 3.620 122.227 118.600 0.010 0.000 2.369 144 c HA 0.650 5.221 4.570 0.001 0.000 0.358 144 c C 1.449 175.540 174.090 0.002 0.000 1.274 144 c CA 0.639 56.975 56.329 0.012 0.000 1.935 144 c CB -0.467 42.050 42.510 0.012 0.000 2.431 144 c HN 1.265 nan 8.230 nan 0.000 0.545 145 G N 3.766 112.567 108.800 0.002 0.000 5.353 145 G HA2 -0.278 3.683 3.960 0.001 0.000 0.283 145 G HA3 -0.278 3.683 3.960 0.001 0.000 0.283 145 G C 0.254 175.153 174.900 -0.001 0.000 1.457 145 G CA 0.424 45.523 45.100 -0.001 0.000 0.951 145 G HN 0.882 nan 8.290 nan 0.000 0.731 146 Q N 2.014 121.812 119.800 -0.003 0.000 3.159 146 Q HA 0.545 4.886 4.340 0.001 0.000 0.280 146 Q C -0.307 175.691 176.000 -0.003 0.000 1.403 146 Q CA 0.136 55.937 55.803 -0.004 0.000 0.957 146 Q CB 0.179 28.914 28.738 -0.005 0.000 1.729 146 Q HN 0.432 nan 8.270 nan 0.000 0.551 147 D N 2.141 122.540 120.400 -0.002 0.000 2.487 147 D HA 0.052 4.692 4.640 0.001 0.000 0.243 147 D C 0.118 176.416 176.300 -0.003 0.000 1.154 147 D CA 0.554 54.553 54.000 -0.001 0.000 0.876 147 D CB 0.513 41.314 40.800 0.002 0.000 1.161 147 D HN 0.530 nan 8.370 nan 0.000 0.478 148 R N 1.182 121.679 120.500 -0.006 0.000 3.380 148 R HA 0.495 4.835 4.340 0.001 0.000 0.260 148 R C -1.256 175.036 176.300 -0.013 0.000 1.074 148 R CA -0.824 55.271 56.100 -0.008 0.000 0.924 148 R CB 0.723 31.017 30.300 -0.010 0.000 1.514 148 R HN 0.164 nan 8.270 nan 0.000 0.417 149 V N 0.702 120.606 119.914 -0.017 0.000 2.656 149 V HA 0.164 4.284 4.120 0.001 0.000 0.307 149 V C 0.981 177.057 176.094 -0.030 0.000 1.051 149 V CA -0.160 62.125 62.300 -0.025 0.000 0.893 149 V CB 2.001 33.812 31.823 -0.019 0.000 0.999 149 V HN 0.841 nan 8.190 nan 0.000 0.426 150 T N 3.428 117.955 114.554 -0.046 0.000 2.635 150 T HA -0.101 4.250 4.350 0.001 0.000 0.267 150 T C 0.314 174.994 174.700 -0.033 0.000 1.040 150 T CA 2.429 64.500 62.100 -0.050 0.000 1.156 150 T CB -0.019 68.796 68.868 -0.088 0.000 0.863 150 T HN 0.878 nan 8.240 nan 0.000 0.430 151 V N -1.316 118.580 119.914 -0.030 0.000 3.012 151 V HA 0.715 4.836 4.120 0.001 0.000 0.307 151 V C -1.314 174.771 176.094 -0.016 0.000 1.166 151 V CA -1.440 60.848 62.300 -0.020 0.000 0.974 151 V CB 2.258 34.072 31.823 -0.016 0.000 1.040 151 V HN -0.206 nan 8.190 nan 0.000 0.428 152 E N 2.168 122.360 120.200 -0.013 0.000 2.384 152 E HA 0.392 4.743 4.350 0.001 0.000 0.266 152 E C 0.102 176.698 176.600 -0.007 0.000 1.012 152 E CA 0.147 56.542 56.400 -0.010 0.000 0.901 152 E CB 1.332 31.027 29.700 -0.008 0.000 0.967 152 E HN 1.238 nan 8.360 nan 0.000 0.435 153 V N 1.765 121.676 119.914 -0.005 0.000 2.546 153 V HA 0.327 4.447 4.120 0.001 0.000 0.284 153 V C 0.339 176.432 176.094 -0.001 0.000 1.050 153 V CA -0.922 61.376 62.300 -0.002 0.000 0.981 153 V CB 0.828 32.652 31.823 0.001 0.000 0.990 153 V HN 0.353 nan 8.190 nan 0.000 0.474 154 I N 5.080 125.649 120.570 -0.000 0.000 2.529 154 I HA 0.362 4.533 4.170 0.001 0.000 0.284 154 I C -1.802 174.316 176.117 0.001 0.000 1.082 154 I CA -2.364 58.935 61.300 -0.001 0.000 1.406 154 I CB 0.194 38.193 38.000 -0.002 0.000 1.405 154 I HN 0.546 nan 8.210 nan 0.000 0.548 155 P HA 0.093 nan 4.420 nan 0.000 0.266 155 P C 0.327 177.628 177.300 0.003 0.000 1.195 155 P CA -0.316 62.785 63.100 0.002 0.000 0.768 155 P CB 0.321 32.021 31.700 0.001 0.000 0.838 156 R N 0.000 120.502 120.500 0.004 0.000 2.786 156 R HA 0.000 4.341 4.340 0.001 0.000 0.208 156 R CA 0.000 56.103 56.100 0.005 0.000 0.921 156 R CB 0.000 30.303 30.300 0.004 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535