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 3f13_1_A DATA FIRST_RESID 11 DATA SEQUENCE RLPSDLARRA TAIIEMPDGV LVTASXXXRY NLPGGKANRG ELRSQALIRE DATA SEQUENCE IREETGLRIN SMLYLFDHIT PFNAHKVYLC IAXGQPKPQN EIERIALVSS DATA SEQUENCE PDTDMDLFVE GRAILRRYAR LRNEETAKGE ALRALLGLAR YIAKVD 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.312 176.300 0.021 0.000 0.893 11 R CA 0.000 56.131 56.100 0.052 0.000 0.921 11 R CB 0.000 30.337 30.300 0.062 0.000 0.687 12 L N 4.368 125.581 121.223 -0.016 0.000 2.325 12 L HA 0.425 4.765 4.340 -0.000 0.000 0.284 12 L C -2.163 174.666 176.870 -0.068 0.000 1.089 12 L CA -1.062 53.737 54.840 -0.068 0.000 0.836 12 L CB 0.568 42.595 42.059 -0.053 0.000 1.184 12 L HN 0.393 nan 8.230 nan 0.000 0.444 13 P HA 0.144 nan 4.420 nan 0.000 0.267 13 P C 0.393 177.658 177.300 -0.059 0.000 1.205 13 P CA 0.056 63.111 63.100 -0.075 0.000 0.765 13 P CB 0.827 32.437 31.700 -0.150 0.000 0.828 14 S N 0.475 116.163 115.700 -0.020 0.000 2.446 14 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 14 S C 0.388 174.978 174.600 -0.016 0.000 1.016 14 S CA 0.479 58.668 58.200 -0.018 0.000 0.943 14 S CB -0.140 63.057 63.200 -0.006 0.000 0.786 14 S HN 0.388 nan 8.310 nan 0.000 0.508 15 D N -0.268 120.128 120.400 -0.007 0.000 2.523 15 D HA 0.682 5.322 4.640 -0.000 0.000 0.236 15 D C -1.651 174.652 176.300 0.006 0.000 1.094 15 D CA -0.546 53.454 54.000 -0.001 0.000 0.942 15 D CB 1.559 42.363 40.800 0.006 0.000 1.447 15 D HN 0.024 nan 8.370 nan 0.000 0.479 16 L N 1.270 122.498 121.223 0.008 0.000 2.296 16 L HA 0.654 4.993 4.340 -0.000 0.000 0.286 16 L C 0.180 177.061 176.870 0.019 0.000 1.023 16 L CA -0.765 54.087 54.840 0.020 0.000 0.812 16 L CB 1.228 43.297 42.059 0.017 0.000 1.223 16 L HN 0.501 nan 8.230 nan 0.000 0.421 17 A N 3.903 126.737 122.820 0.023 0.000 2.511 17 A HA 0.268 4.588 4.320 -0.000 0.000 0.242 17 A C 0.339 177.911 177.584 -0.020 0.000 1.069 17 A CA -0.131 51.904 52.037 -0.003 0.000 0.763 17 A CB -0.135 18.856 19.000 -0.015 0.000 1.001 17 A HN 0.704 nan 8.150 nan 0.000 0.498 18 R N 1.658 122.151 120.500 -0.012 0.000 2.612 18 R HA 0.207 4.547 4.340 -0.000 0.000 0.273 18 R C 0.288 176.578 176.300 -0.017 0.000 1.376 18 R CA -0.031 56.067 56.100 -0.004 0.000 1.171 18 R CB 0.189 30.495 30.300 0.009 0.000 1.151 18 R HN 0.711 nan 8.270 nan 0.000 0.560 19 R N 1.484 121.950 120.500 -0.058 0.000 2.486 19 R HA 0.550 4.890 4.340 -0.000 0.000 0.286 19 R C -1.029 175.294 176.300 0.037 0.000 0.999 19 R CA -0.339 55.709 56.100 -0.086 0.000 0.993 19 R CB 1.216 31.322 30.300 -0.324 0.000 1.084 19 R HN 0.549 nan 8.270 nan 0.000 0.487 20 A N 2.539 125.408 122.820 0.081 0.000 2.331 20 A HA 0.553 4.873 4.320 -0.000 0.000 0.320 20 A C -1.079 176.614 177.584 0.182 0.000 1.138 20 A CA -0.564 51.590 52.037 0.196 0.000 0.790 20 A CB 1.834 20.905 19.000 0.117 0.000 1.206 20 A HN 0.711 nan 8.150 nan 0.000 0.470 21 T N 1.387 116.094 114.554 0.256 0.000 2.876 21 T HA 0.693 5.043 4.350 -0.000 0.000 0.289 21 T C -0.290 174.482 174.700 0.121 0.000 1.014 21 T CA -0.056 62.142 62.100 0.163 0.000 0.986 21 T CB 1.736 70.713 68.868 0.182 0.000 1.021 21 T HN 1.210 nan 8.240 nan 0.000 0.458 22 A N 3.027 125.870 122.820 0.039 0.000 2.303 22 A HA 0.794 5.114 4.320 -0.000 0.000 0.320 22 A C -0.451 177.089 177.584 -0.074 0.000 1.192 22 A CA -0.680 51.360 52.037 0.004 0.000 0.821 22 A CB 0.267 19.261 19.000 -0.010 0.000 1.188 22 A HN 0.867 nan 8.150 nan 0.000 0.492 23 I N 3.322 123.810 120.570 -0.137 0.000 2.312 23 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 23 I C -0.746 175.274 176.117 -0.162 0.000 1.008 23 I CA 0.005 61.156 61.300 -0.248 0.000 1.226 23 I CB 0.992 38.660 38.000 -0.552 0.000 1.371 23 I HN 0.493 nan 8.210 nan 0.000 0.468 24 I N 6.598 127.099 120.570 -0.115 0.000 2.420 24 I HA 0.209 4.379 4.170 -0.000 0.000 0.282 24 I C -0.110 175.981 176.117 -0.044 0.000 1.019 24 I CA -0.551 60.714 61.300 -0.059 0.000 1.130 24 I CB 1.076 39.054 38.000 -0.037 0.000 1.262 24 I HN 0.468 nan 8.210 nan 0.000 0.454 25 E N 7.474 127.664 120.200 -0.017 0.000 2.129 25 E HA 0.298 4.648 4.350 -0.000 0.000 0.283 25 E C -0.314 176.294 176.600 0.013 0.000 1.080 25 E CA -0.302 56.106 56.400 0.014 0.000 0.867 25 E CB 1.129 30.867 29.700 0.064 0.000 1.056 25 E HN 0.424 nan 8.360 nan 0.000 0.404 26 M N 2.953 122.556 119.600 0.005 0.000 2.369 26 M HA 0.225 4.705 4.480 -0.000 0.000 0.291 26 M C -1.427 174.878 176.300 0.008 0.000 1.178 26 M CA -2.418 52.884 55.300 0.003 0.000 0.996 26 M CB -0.450 32.147 32.600 -0.006 0.000 1.472 26 M HN 0.019 nan 8.290 nan 0.000 0.496 27 P HA -0.163 nan 4.420 nan 0.000 0.215 27 P C 0.155 177.458 177.300 0.006 0.000 1.163 27 P CA 1.563 64.666 63.100 0.005 0.000 0.894 27 P CB 0.123 31.821 31.700 -0.002 0.000 0.791 28 D N -1.056 119.343 120.400 -0.001 0.000 2.370 28 D HA 0.357 4.997 4.640 -0.000 0.000 0.230 28 D C 1.116 177.413 176.300 -0.004 0.000 1.143 28 D CA 0.486 54.484 54.000 -0.003 0.000 0.834 28 D CB 0.154 40.949 40.800 -0.010 0.000 0.944 28 D HN 0.195 nan 8.370 nan 0.000 0.504 29 G N -1.028 107.773 108.800 0.003 0.000 2.369 29 G HA2 0.010 3.970 3.960 -0.000 0.000 0.295 29 G HA3 0.010 3.970 3.960 -0.000 0.000 0.295 29 G C -1.293 173.607 174.900 -0.001 0.000 1.298 29 G CA -0.947 44.156 45.100 0.005 0.000 0.940 29 G HN -0.019 nan 8.290 nan 0.000 0.536 30 V N 0.798 120.709 119.914 -0.006 0.000 2.546 30 V HA 0.483 4.603 4.120 -0.000 0.000 0.284 30 V C 0.768 176.836 176.094 -0.043 0.000 1.050 30 V CA -0.491 61.789 62.300 -0.032 0.000 0.981 30 V CB 1.310 33.101 31.823 -0.053 0.000 0.990 30 V HN 0.861 nan 8.190 nan 0.000 0.474 31 L N 7.776 128.974 121.223 -0.041 0.000 2.455 31 L HA 0.441 4.781 4.340 -0.000 0.000 0.272 31 L C -0.074 176.784 176.870 -0.020 0.000 1.174 31 L CA 0.676 55.498 54.840 -0.030 0.000 0.869 31 L CB 0.863 42.910 42.059 -0.020 0.000 1.130 31 L HN 0.584 nan 8.230 nan 0.000 0.474 32 V N 1.558 121.468 119.914 -0.005 0.000 3.040 32 V HA 0.981 5.101 4.120 -0.000 0.000 0.312 32 V C -0.302 175.899 176.094 0.179 0.000 1.115 32 V CA -0.023 62.314 62.300 0.063 0.000 0.998 32 V CB 1.761 33.616 31.823 0.053 0.000 1.042 32 V HN 0.952 nan 8.190 nan 0.000 0.433 33 T N -0.834 113.862 114.554 0.237 0.000 2.883 33 T HA 0.947 5.297 4.350 -0.000 0.000 0.296 33 T C -0.451 174.317 174.700 0.114 0.000 1.117 33 T CA -0.333 61.886 62.100 0.199 0.000 1.006 33 T CB 1.825 70.734 68.868 0.069 0.000 1.191 33 T HN 2.250 nan 8.240 nan 0.000 0.508 34 A N 0.543 123.323 122.820 -0.067 0.000 2.437 34 A HA 0.892 5.212 4.320 -0.000 0.000 0.293 34 A C 0.230 177.724 177.584 -0.150 0.000 1.038 34 A CA -0.322 51.573 52.037 -0.236 0.000 0.708 34 A CB 0.889 19.498 19.000 -0.652 0.000 1.251 34 A HN 1.516 nan 8.150 nan 0.000 0.409 40 Y N 1.141 121.479 120.300 0.064 0.000 2.336 40 Y HA 0.305 4.855 4.550 -0.000 0.000 0.331 40 Y C 0.874 176.816 175.900 0.070 0.000 1.211 40 Y CA 0.513 58.642 58.100 0.047 0.000 1.346 40 Y CB 0.687 39.167 38.460 0.034 0.000 1.271 40 Y HN 0.456 nan 8.280 nan 0.000 0.538 41 N N 0.510 119.326 118.700 0.194 0.000 2.732 41 N HA 0.402 5.142 4.740 -0.000 0.000 0.259 41 N C -1.643 173.908 175.510 0.069 0.000 1.402 41 N CA -0.750 52.364 53.050 0.107 0.000 0.829 41 N CB 1.328 39.799 38.487 -0.026 0.000 1.495 41 N HN 0.538 nan 8.380 nan 0.000 0.511 42 L N 2.047 123.287 121.223 0.028 0.000 2.426 42 L HA 0.340 4.680 4.340 -0.000 0.000 0.271 42 L C -1.593 175.277 176.870 0.001 0.000 1.169 42 L CA -1.216 53.625 54.840 0.003 0.000 0.836 42 L CB 0.415 42.456 42.059 -0.030 0.000 1.112 42 L HN 0.465 nan 8.230 nan 0.000 0.465 43 P HA 0.365 nan 4.420 nan 0.000 0.272 43 P C -0.024 177.276 177.300 0.000 0.000 1.240 43 P CA 0.039 63.137 63.100 -0.003 0.000 0.791 43 P CB 1.258 32.955 31.700 -0.005 0.000 0.978 44 G N -1.385 107.412 108.800 -0.006 0.000 2.320 44 G HA2 0.482 4.442 3.960 -0.000 0.000 0.274 44 G HA3 0.482 4.442 3.960 -0.000 0.000 0.274 44 G C -0.832 174.059 174.900 -0.015 0.000 1.324 44 G CA 0.132 45.233 45.100 0.001 0.000 0.957 44 G HN 0.877 nan 8.290 nan 0.000 0.481 45 G N -1.336 107.456 108.800 -0.013 0.000 2.321 45 G HA2 0.642 4.601 3.960 -0.000 0.000 0.296 45 G HA3 0.642 4.601 3.960 -0.000 0.000 0.296 45 G C -1.433 173.447 174.900 -0.033 0.000 1.287 45 G CA -0.140 44.940 45.100 -0.033 0.000 0.846 45 G HN 0.911 nan 8.290 nan 0.000 0.508 46 K N 0.080 120.458 120.400 -0.036 0.000 2.144 46 K HA 0.702 5.022 4.320 -0.000 0.000 0.270 46 K C 0.175 176.763 176.600 -0.020 0.000 1.005 46 K CA -0.072 56.197 56.287 -0.031 0.000 0.932 46 K CB 1.893 34.375 32.500 -0.030 0.000 1.021 46 K HN 0.767 nan 8.250 nan 0.000 0.462 47 A N 2.932 125.744 122.820 -0.012 0.000 2.363 47 A HA 0.152 4.472 4.320 -0.000 0.000 0.270 47 A C -0.393 177.185 177.584 -0.010 0.000 1.121 47 A CA -0.603 51.428 52.037 -0.010 0.000 0.800 47 A CB -0.188 18.812 19.000 -0.000 0.000 1.052 47 A HN 0.877 nan 8.150 nan 0.000 0.493 48 N N 0.443 119.136 118.700 -0.012 0.000 2.444 48 N HA 0.451 5.191 4.740 -0.000 0.000 0.255 48 N C 0.782 176.288 175.510 -0.007 0.000 1.255 48 N CA -0.054 52.990 53.050 -0.010 0.000 0.933 48 N CB 0.358 38.838 38.487 -0.011 0.000 1.143 48 N HN 0.868 nan 8.380 nan 0.000 0.453 49 R N 0.720 121.216 120.500 -0.006 0.000 2.638 49 R HA 0.237 4.576 4.340 -0.000 0.000 0.268 49 R C 1.362 177.659 176.300 -0.006 0.000 1.006 49 R CA 0.465 56.563 56.100 -0.005 0.000 1.088 49 R CB -1.388 28.910 30.300 -0.004 0.000 0.950 49 R HN 0.933 nan 8.270 nan 0.000 0.419 50 G N 0.053 108.850 108.800 -0.005 0.000 2.212 50 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.266 50 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.266 50 G C 0.169 175.064 174.900 -0.008 0.000 0.978 50 G CA 0.959 46.055 45.100 -0.006 0.000 0.632 50 G HN 1.445 nan 8.290 nan 0.000 0.537 51 E N 0.048 120.242 120.200 -0.009 0.000 2.244 51 E HA 0.762 5.112 4.350 -0.000 0.000 0.266 51 E C 0.138 176.732 176.600 -0.010 0.000 0.914 51 E CA -1.347 55.046 56.400 -0.012 0.000 0.794 51 E CB 1.632 31.322 29.700 -0.016 0.000 1.210 51 E HN 0.226 nan 8.360 nan 0.000 0.414 52 L N 2.295 123.511 121.223 -0.013 0.000 2.436 52 L HA 0.294 4.634 4.340 -0.000 0.000 0.265 52 L C 1.662 178.528 176.870 -0.007 0.000 1.168 52 L CA -0.481 54.355 54.840 -0.007 0.000 0.815 52 L CB 0.557 42.609 42.059 -0.012 0.000 1.109 52 L HN 0.651 nan 8.230 nan 0.000 0.462 53 R N 0.416 120.930 120.500 0.024 0.000 2.120 53 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 53 R C 2.305 178.575 176.300 -0.050 0.000 1.123 53 R CA 1.518 57.642 56.100 0.041 0.000 0.975 53 R CB -0.191 30.200 30.300 0.151 0.000 0.866 53 R HN 0.864 nan 8.270 nan 0.000 0.446 54 S N 0.682 116.331 115.700 -0.085 0.000 2.383 54 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 54 S C 1.895 176.379 174.600 -0.195 0.000 1.026 54 S CA 0.829 58.862 58.200 -0.279 0.000 0.981 54 S CB -0.189 62.906 63.200 -0.176 0.000 0.818 54 S HN 0.350 nan 8.310 nan 0.000 0.472 55 Q N 1.346 121.083 119.800 -0.104 0.000 2.084 55 Q HA 0.042 4.382 4.340 -0.000 0.000 0.202 55 Q C 2.639 178.593 176.000 -0.077 0.000 0.978 55 Q CA 1.434 57.190 55.803 -0.078 0.000 0.844 55 Q CB -0.556 28.153 28.738 -0.048 0.000 0.898 55 Q HN 0.762 nan 8.270 nan 0.000 0.426 56 A N 0.767 123.546 122.820 -0.068 0.000 1.933 56 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 56 A C 2.024 179.565 177.584 -0.072 0.000 1.175 56 A CA 0.995 52.999 52.037 -0.056 0.000 0.628 56 A CB -0.507 18.471 19.000 -0.036 0.000 0.814 56 A HN 0.316 nan 8.150 nan 0.000 0.444 57 L N -0.020 121.133 121.223 -0.116 0.000 2.046 57 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 57 L C 2.221 179.023 176.870 -0.113 0.000 1.077 57 L CA 1.668 56.429 54.840 -0.132 0.000 0.747 57 L CB -0.458 41.441 42.059 -0.267 0.000 0.896 57 L HN 0.440 nan 8.230 nan 0.000 0.432 58 I N -0.887 119.610 120.570 -0.123 0.000 2.252 58 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 58 I C 2.702 178.782 176.117 -0.061 0.000 1.102 58 I CA 1.337 62.584 61.300 -0.089 0.000 1.385 58 I CB -0.366 37.584 38.000 -0.083 0.000 1.064 58 I HN 0.291 nan 8.210 nan 0.000 0.414 59 R N 1.262 121.728 120.500 -0.056 0.000 2.083 59 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 59 R C 2.056 178.334 176.300 -0.037 0.000 1.137 59 R CA 1.895 57.970 56.100 -0.041 0.000 0.951 59 R CB -0.097 30.180 30.300 -0.038 0.000 0.851 59 R HN 0.389 nan 8.270 nan 0.000 0.434 60 E N -0.015 120.161 120.200 -0.041 0.000 2.112 60 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 60 E C 2.011 178.593 176.600 -0.031 0.000 0.979 60 E CA 0.631 57.011 56.400 -0.034 0.000 0.814 60 E CB 0.104 29.784 29.700 -0.033 0.000 0.762 60 E HN 0.292 nan 8.360 nan 0.000 0.460 61 I N 1.194 121.742 120.570 -0.036 0.000 2.226 61 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 61 I C 2.482 178.584 176.117 -0.025 0.000 1.100 61 I CA 1.368 62.650 61.300 -0.030 0.000 1.374 61 I CB -0.896 37.082 38.000 -0.036 0.000 1.057 61 I HN 0.108 nan 8.210 nan 0.000 0.413 62 R N 1.065 121.549 120.500 -0.028 0.000 2.083 62 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 62 R C 2.451 178.740 176.300 -0.019 0.000 1.137 62 R CA 2.308 58.394 56.100 -0.022 0.000 0.951 62 R CB -0.201 30.085 30.300 -0.023 0.000 0.851 62 R HN 0.472 nan 8.270 nan 0.000 0.434 63 E N 1.042 121.230 120.200 -0.021 0.000 2.118 63 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 63 E C 1.692 178.282 176.600 -0.016 0.000 0.992 63 E CA 1.800 58.189 56.400 -0.018 0.000 0.804 63 E CB -0.482 29.206 29.700 -0.020 0.000 0.741 63 E HN 0.739 nan 8.360 nan 0.000 0.458 64 E N -0.982 119.208 120.200 -0.016 0.000 2.250 64 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 64 E C 1.981 178.577 176.600 -0.007 0.000 0.986 64 E CA 1.352 57.744 56.400 -0.013 0.000 0.849 64 E CB 0.522 30.214 29.700 -0.014 0.000 0.797 64 E HN 0.666 nan 8.360 nan 0.000 0.482 65 T N -5.134 109.416 114.554 -0.008 0.000 3.131 65 T HA 0.304 4.654 4.350 -0.000 0.000 0.283 65 T C 1.474 176.171 174.700 -0.006 0.000 0.906 65 T CA 0.337 62.435 62.100 -0.004 0.000 0.882 65 T CB 0.899 69.766 68.868 -0.003 0.000 1.208 65 T HN 0.201 nan 8.240 nan 0.000 0.561 66 G N 1.897 110.691 108.800 -0.009 0.000 2.212 66 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.266 66 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.266 66 G C 0.036 174.929 174.900 -0.010 0.000 0.978 66 G CA 0.343 45.437 45.100 -0.009 0.000 0.632 66 G HN 0.683 nan 8.290 nan 0.000 0.537 67 L N 0.416 121.632 121.223 -0.011 0.000 2.456 67 L HA 0.373 4.713 4.340 -0.000 0.000 0.272 67 L C 1.031 177.891 176.870 -0.016 0.000 1.189 67 L CA -0.142 54.690 54.840 -0.012 0.000 0.846 67 L CB 0.582 42.634 42.059 -0.013 0.000 1.111 67 L HN 0.157 nan 8.230 nan 0.000 0.475 68 R N 4.063 124.555 120.500 -0.014 0.000 2.247 68 R HA 0.430 4.770 4.340 -0.000 0.000 0.329 68 R C -0.572 175.718 176.300 -0.017 0.000 1.014 68 R CA -0.476 55.614 56.100 -0.016 0.000 0.907 68 R CB 0.820 31.112 30.300 -0.013 0.000 1.146 68 R HN 0.516 nan 8.270 nan 0.000 0.499 69 I N 2.732 123.287 120.570 -0.025 0.000 2.598 69 I HA -0.089 4.081 4.170 -0.000 0.000 0.284 69 I C 0.909 177.013 176.117 -0.020 0.000 1.140 69 I CA 0.457 61.742 61.300 -0.026 0.000 1.420 69 I CB 0.512 38.485 38.000 -0.045 0.000 1.387 69 I HN 0.636 nan 8.210 nan 0.000 0.553 70 N N 3.390 122.084 118.700 -0.009 0.000 2.181 70 N HA 0.145 4.885 4.740 -0.000 0.000 0.207 70 N C -0.647 174.865 175.510 0.003 0.000 1.182 70 N CA 0.150 53.198 53.050 -0.004 0.000 0.893 70 N CB 0.942 39.431 38.487 0.002 0.000 1.032 70 N HN 0.468 nan 8.380 nan 0.000 0.513 71 S N 0.834 116.539 115.700 0.007 0.000 2.536 71 S HA 0.660 5.130 4.470 -0.000 0.000 0.271 71 S C -0.660 173.954 174.600 0.025 0.000 1.134 71 S CA -0.785 57.427 58.200 0.020 0.000 0.897 71 S CB 2.366 65.584 63.200 0.030 0.000 1.094 71 S HN 0.190 nan 8.310 nan 0.000 0.473 72 M N 1.618 121.244 119.600 0.045 0.000 2.465 72 M HA 0.762 5.242 4.480 -0.000 0.000 0.284 72 M C -2.316 174.068 176.300 0.139 0.000 1.212 72 M CA -1.004 54.343 55.300 0.079 0.000 0.910 72 M CB 1.761 34.378 32.600 0.028 0.000 1.725 72 M HN 0.502 nan 8.290 nan 0.000 0.477 73 L N 3.156 124.485 121.223 0.176 0.000 2.372 73 L HA 0.532 4.872 4.340 -0.000 0.000 0.274 73 L C -1.508 175.478 176.870 0.193 0.000 0.988 73 L CA -0.335 54.611 54.840 0.178 0.000 0.833 73 L CB 1.663 43.785 42.059 0.104 0.000 1.236 73 L HN 0.716 nan 8.230 nan 0.000 0.410 74 Y N 5.200 125.558 120.300 0.097 0.000 2.544 74 Y HA 0.248 4.798 4.550 -0.000 0.000 0.330 74 Y C 0.054 175.853 175.900 -0.169 0.000 1.136 74 Y CA 0.156 58.138 58.100 -0.198 0.000 1.417 74 Y CB 0.663 39.043 38.460 -0.134 0.000 1.229 74 Y HN 0.762 nan 8.280 nan 0.000 0.532 75 L N 6.025 126.590 121.223 -1.096 0.000 2.347 75 L HA 0.284 4.624 4.340 -0.000 0.000 0.196 75 L C -0.595 175.819 176.870 -0.760 0.000 1.072 75 L CA 0.133 54.537 54.840 -0.728 0.000 0.817 75 L CB 0.006 41.755 42.059 -0.517 0.000 1.029 75 L HN 0.649 nan 8.230 nan 0.000 0.478 76 F N -3.335 116.085 119.950 -0.882 0.000 2.807 76 F HA 0.488 5.015 4.527 -0.000 0.000 0.316 76 F C -1.750 173.976 175.800 -0.124 0.000 1.162 76 F CA -1.596 56.139 58.000 -0.442 0.000 0.910 76 F CB 0.392 39.294 39.000 -0.163 0.000 1.314 76 F HN -0.302 nan 8.300 nan 0.000 0.454 77 D N -0.027 120.585 120.400 0.353 0.000 2.225 77 D HA 0.334 4.974 4.640 -0.000 0.000 0.249 77 D C -1.270 175.292 176.300 0.436 0.000 1.052 77 D CA 0.211 54.413 54.000 0.336 0.000 0.909 77 D CB 1.191 42.149 40.800 0.263 0.000 1.186 77 D HN 0.756 nan 8.370 nan 0.000 0.431 78 H N 0.616 119.858 119.070 0.287 0.000 2.823 78 H HA 0.508 5.064 4.556 -0.000 0.000 0.332 78 H C -1.177 174.323 175.328 0.285 0.000 0.980 78 H CA -0.499 55.700 56.048 0.252 0.000 1.286 78 H CB 0.352 30.205 29.762 0.151 0.000 1.541 78 H HN 0.214 nan 8.280 nan 0.000 0.521 79 I N 4.939 125.425 120.570 -0.141 0.000 2.404 79 I HA 0.373 4.543 4.170 -0.000 0.000 0.293 79 I C 0.162 176.255 176.117 -0.040 0.000 0.992 79 I CA -0.504 60.802 61.300 0.011 0.000 1.149 79 I CB 1.885 39.890 38.000 0.008 0.000 1.315 79 I HN 0.688 nan 8.210 nan 0.000 0.446 80 T N 1.718 116.347 114.554 0.125 0.000 2.858 80 T HA 0.496 4.846 4.350 -0.000 0.000 0.285 80 T C -2.330 172.419 174.700 0.082 0.000 1.052 80 T CA -1.894 60.299 62.100 0.156 0.000 1.009 80 T CB 1.852 70.941 68.868 0.369 0.000 1.241 80 T HN 0.192 nan 8.240 nan 0.000 0.542 81 P HA 0.121 nan 4.420 nan 0.000 0.222 81 P C 0.572 177.649 177.300 -0.371 0.000 1.147 81 P CA 0.953 63.887 63.100 -0.277 0.000 0.790 81 P CB -0.110 31.280 31.700 -0.516 0.000 0.780 82 F N -2.430 117.570 119.950 0.083 0.000 2.559 82 F HA 0.177 4.704 4.527 -0.000 0.000 0.286 82 F C 0.965 176.781 175.800 0.027 0.000 1.108 82 F CA 0.175 58.212 58.000 0.061 0.000 1.436 82 F CB -0.126 38.926 39.000 0.086 0.000 1.130 82 F HN -0.235 nan 8.300 nan 0.000 0.584 83 N N 0.156 118.994 118.700 0.230 0.000 2.225 83 N HA 0.530 5.270 4.740 -0.000 0.000 0.298 83 N C -1.073 174.478 175.510 0.067 0.000 1.076 83 N CA -0.332 52.750 53.050 0.054 0.000 0.792 83 N CB 2.110 40.516 38.487 -0.134 0.000 1.498 83 N HN -0.075 nan 8.380 nan 0.000 0.474 84 A N 1.928 124.753 122.820 0.009 0.000 2.540 84 A HA 0.374 4.694 4.320 -0.000 0.000 0.340 84 A C -0.692 176.940 177.584 0.079 0.000 1.424 84 A CA -0.459 51.624 52.037 0.077 0.000 0.940 84 A CB -0.564 18.471 19.000 0.058 0.000 1.149 84 A HN 0.658 nan 8.150 nan 0.000 0.505 85 H N 1.014 120.174 119.070 0.151 0.000 2.629 85 H HA 0.375 4.931 4.556 -0.000 0.000 0.357 85 H C 0.045 175.453 175.328 0.133 0.000 1.121 85 H CA 0.649 56.786 56.048 0.148 0.000 1.406 85 H CB 0.886 30.759 29.762 0.185 0.000 1.456 85 H HN 0.527 nan 8.280 nan 0.000 0.579 86 K N 1.699 122.244 120.400 0.241 0.000 2.182 86 K HA 0.484 4.804 4.320 -0.000 0.000 0.262 86 K C -1.078 175.492 176.600 -0.049 0.000 0.957 86 K CA -0.786 55.571 56.287 0.118 0.000 0.842 86 K CB 2.159 34.713 32.500 0.090 0.000 1.099 86 K HN 0.214 nan 8.250 nan 0.000 0.438 87 V N 3.725 123.401 119.914 -0.397 0.000 2.459 87 V HA 0.390 4.510 4.120 -0.000 0.000 0.295 87 V C -1.174 174.513 176.094 -0.679 0.000 1.029 87 V CA -0.803 61.192 62.300 -0.508 0.000 0.874 87 V CB 0.665 31.943 31.823 -0.908 0.000 0.985 87 V HN 0.610 nan 8.190 nan 0.000 0.438 88 Y N 3.782 123.958 120.300 -0.207 0.000 2.391 88 Y HA 0.581 5.131 4.550 0.000 0.000 0.341 88 Y C -0.220 175.593 175.900 -0.146 0.000 0.965 88 Y CA -0.894 57.131 58.100 -0.125 0.000 1.067 88 Y CB 1.991 40.436 38.460 -0.025 0.000 1.199 88 Y HN 0.565 nan 8.280 nan 0.000 0.450 89 L N 3.949 125.192 121.223 0.033 0.000 2.360 89 L HA 0.532 4.872 4.340 -0.000 0.000 0.276 89 L C -0.974 175.929 176.870 0.055 0.000 1.121 89 L CA 0.083 54.930 54.840 0.011 0.000 0.845 89 L CB -0.168 41.930 42.059 0.065 0.000 1.143 89 L HN 0.776 nan 8.230 nan 0.000 0.452 90 C N 5.654 124.965 119.300 0.018 0.000 2.507 90 C HA 0.622 5.082 4.460 -0.000 0.000 0.319 90 C C -0.016 174.981 174.990 0.011 0.000 1.208 90 C CA -1.092 57.935 59.018 0.015 0.000 1.619 90 C CB 1.060 28.795 27.740 -0.009 0.000 2.230 90 C HN 0.697 nan 8.230 nan 0.000 0.492 91 I N 2.392 122.971 120.570 0.015 0.000 2.433 91 I HA 0.734 4.904 4.170 -0.000 0.000 0.292 91 I C 0.264 176.386 176.117 0.007 0.000 1.001 91 I CA -0.000 61.310 61.300 0.017 0.000 1.119 91 I CB 1.448 39.466 38.000 0.029 0.000 1.289 91 I HN 0.831 nan 8.210 nan 0.000 0.438 95 Q N 1.203 120.999 119.800 -0.006 0.000 2.327 95 Q HA 0.442 4.782 4.340 -0.000 0.000 0.270 95 Q C -2.396 173.602 176.000 -0.004 0.000 1.022 95 Q CA -1.731 54.069 55.803 -0.005 0.000 0.773 95 Q CB 2.410 31.145 28.738 -0.005 0.000 1.251 95 Q HN 0.474 nan 8.270 nan 0.000 0.457 96 P HA 0.206 nan 4.420 nan 0.000 0.272 96 P C -0.957 176.345 177.300 0.004 0.000 1.223 96 P CA -0.241 62.859 63.100 0.000 0.000 0.784 96 P CB 1.018 32.719 31.700 0.001 0.000 0.923 97 K N 1.812 122.215 120.400 0.005 0.000 2.527 97 K HA 0.430 4.750 4.320 -0.000 0.000 0.260 97 K C -2.766 173.839 176.600 0.010 0.000 0.937 97 K CA -2.209 54.083 56.287 0.008 0.000 0.826 97 K CB 1.823 34.325 32.500 0.004 0.000 1.359 97 K HN 0.264 nan 8.250 nan 0.000 0.434 98 P HA -0.020 nan 4.420 nan 0.000 0.264 98 P C -1.121 176.181 177.300 0.003 0.000 1.193 98 P CA 0.059 63.166 63.100 0.012 0.000 0.763 98 P CB 0.883 32.592 31.700 0.016 0.000 0.810 99 Q N 2.357 122.156 119.800 -0.002 0.000 2.421 99 Q HA 0.303 4.643 4.340 -0.000 0.000 0.280 99 Q C 0.360 176.354 176.000 -0.010 0.000 1.085 99 Q CA -0.576 55.224 55.803 -0.006 0.000 0.807 99 Q CB 1.575 30.308 28.738 -0.007 0.000 1.405 99 Q HN 0.351 nan 8.270 nan 0.000 0.419 100 N N 0.948 119.641 118.700 -0.011 0.000 1.150 100 N HA -0.332 4.408 4.740 -0.000 0.000 0.130 100 N C 0.819 176.320 175.510 -0.016 0.000 0.650 100 N CA 1.856 54.898 53.050 -0.013 0.000 0.910 100 N CB -0.812 37.666 38.487 -0.015 0.000 1.255 100 N HN 0.921 nan 8.380 nan 0.000 0.537 101 E N 2.137 122.325 120.200 -0.020 0.000 2.338 101 E HA -0.099 4.251 4.350 -0.000 0.000 0.197 101 E C 0.536 177.119 176.600 -0.029 0.000 1.007 101 E CA 0.890 57.275 56.400 -0.025 0.000 0.849 101 E CB -0.090 29.593 29.700 -0.029 0.000 0.774 101 E HN 0.489 nan 8.360 nan 0.000 0.506 102 I N 2.253 122.809 120.570 -0.023 0.000 2.416 102 I HA 0.124 4.294 4.170 -0.000 0.000 0.288 102 I C 1.243 177.348 176.117 -0.019 0.000 1.051 102 I CA 0.063 61.349 61.300 -0.022 0.000 1.375 102 I CB 1.120 39.115 38.000 -0.009 0.000 1.407 102 I HN 0.097 nan 8.210 nan 0.000 0.516 103 E N 4.947 125.130 120.200 -0.030 0.000 2.330 103 E HA 0.178 4.528 4.350 -0.000 0.000 0.200 103 E C 0.077 176.673 176.600 -0.006 0.000 0.922 103 E CA 0.233 56.620 56.400 -0.022 0.000 0.935 103 E CB 0.759 30.438 29.700 -0.034 0.000 0.917 103 E HN 0.505 nan 8.360 nan 0.000 0.491 104 R N 0.505 121.000 120.500 -0.008 0.000 2.807 104 R HA 0.550 4.890 4.340 -0.000 0.000 0.276 104 R C -0.637 175.761 176.300 0.163 0.000 0.979 104 R CA -0.684 55.456 56.100 0.065 0.000 0.928 104 R CB 2.120 32.455 30.300 0.059 0.000 1.191 104 R HN 0.016 nan 8.270 nan 0.000 0.471 105 I N -1.877 118.819 120.570 0.211 0.000 2.934 105 I HA 0.968 5.137 4.170 -0.000 0.000 0.306 105 I C -0.862 175.345 176.117 0.150 0.000 1.110 105 I CA -0.900 60.528 61.300 0.213 0.000 1.019 105 I CB 2.510 40.564 38.000 0.090 0.000 1.227 105 I HN 0.724 nan 8.210 nan 0.000 0.434 106 A N 4.261 127.074 122.820 -0.013 0.000 2.529 106 A HA 0.903 5.223 4.320 -0.000 0.000 0.296 106 A C -1.722 175.770 177.584 -0.154 0.000 1.205 106 A CA -0.801 51.125 52.037 -0.186 0.000 0.671 106 A CB 1.669 20.331 19.000 -0.564 0.000 1.301 106 A HN 0.727 nan 8.150 nan 0.000 0.450 107 L N 0.187 121.318 121.223 -0.154 0.000 2.408 107 L HA 0.627 4.967 4.340 -0.000 0.000 0.268 107 L C -1.226 175.581 176.870 -0.105 0.000 0.986 107 L CA -0.999 53.781 54.840 -0.100 0.000 0.820 107 L CB 2.114 44.137 42.059 -0.059 0.000 1.303 107 L HN 0.430 nan 8.230 nan 0.000 0.411 108 V N 1.500 121.369 119.914 -0.075 0.000 2.417 108 V HA 0.234 4.354 4.120 -0.000 0.000 0.291 108 V C 0.628 176.711 176.094 -0.018 0.000 1.024 108 V CA -0.010 62.257 62.300 -0.055 0.000 0.861 108 V CB 1.667 33.464 31.823 -0.043 0.000 0.985 108 V HN 0.899 nan 8.190 nan 0.000 0.436 109 S N 2.419 118.110 115.700 -0.014 0.000 2.458 109 S HA 0.110 4.580 4.470 -0.000 0.000 0.223 109 S C 0.676 175.286 174.600 0.018 0.000 1.019 109 S CA 0.734 58.937 58.200 0.004 0.000 0.937 109 S CB 0.209 63.406 63.200 -0.004 0.000 0.788 109 S HN 0.967 nan 8.310 nan 0.000 0.511 110 S N -0.499 115.210 115.700 0.015 0.000 2.588 110 S HA 0.459 4.929 4.470 -0.000 0.000 0.269 110 S C -3.033 171.581 174.600 0.024 0.000 1.157 110 S CA -1.004 57.210 58.200 0.024 0.000 0.824 110 S CB 1.127 64.335 63.200 0.014 0.000 1.126 110 S HN -0.182 nan 8.310 nan 0.000 0.464 111 P HA 0.077 nan 4.420 nan 0.000 0.230 111 P C -0.217 177.094 177.300 0.019 0.000 1.158 111 P CA 1.138 64.257 63.100 0.031 0.000 0.769 111 P CB -0.311 31.410 31.700 0.034 0.000 0.807 112 D N -3.102 117.306 120.400 0.013 0.000 2.772 112 D HA 0.051 4.691 4.640 -0.000 0.000 0.272 112 D C 0.131 176.434 176.300 0.005 0.000 1.314 112 D CA -0.442 53.563 54.000 0.009 0.000 0.835 112 D CB -0.985 39.819 40.800 0.006 0.000 1.080 112 D HN -0.187 nan 8.370 nan 0.000 0.482 113 T N -0.343 114.214 114.554 0.004 0.000 2.906 113 T HA -0.108 4.242 4.350 -0.000 0.000 0.329 113 T C 0.856 175.556 174.700 0.001 0.000 1.091 113 T CA 0.231 62.329 62.100 -0.003 0.000 1.127 113 T CB 0.527 69.387 68.868 -0.014 0.000 1.035 113 T HN 0.002 nan 8.240 nan 0.000 0.547 114 D N 2.215 122.614 120.400 -0.001 0.000 2.269 114 D HA 0.007 4.647 4.640 -0.000 0.000 0.208 114 D C 1.094 177.402 176.300 0.013 0.000 0.963 114 D CA 0.460 54.464 54.000 0.005 0.000 0.864 114 D CB -0.325 40.477 40.800 0.003 0.000 0.936 114 D HN 0.640 nan 8.370 nan 0.000 0.505 115 M N 1.158 120.760 119.600 0.003 0.000 2.234 115 M HA -0.116 4.364 4.480 -0.000 0.000 0.326 115 M C -0.109 176.229 176.300 0.064 0.000 1.077 115 M CA 0.338 55.647 55.300 0.014 0.000 1.052 115 M CB 0.600 33.164 32.600 -0.059 0.000 1.607 115 M HN -0.307 nan 8.290 nan 0.000 0.445 116 D N 5.377 125.853 120.400 0.126 0.000 2.470 116 D HA 0.255 4.895 4.640 -0.000 0.000 0.226 116 D C -1.071 175.330 176.300 0.169 0.000 1.196 116 D CA 0.103 54.177 54.000 0.123 0.000 0.979 116 D CB -0.272 40.594 40.800 0.109 0.000 1.059 116 D HN 0.498 nan 8.370 nan 0.000 0.515 117 L N 3.346 124.645 121.223 0.126 0.000 2.334 117 L HA 0.320 4.660 4.340 -0.000 0.000 0.277 117 L C 0.735 177.695 176.870 0.149 0.000 1.075 117 L CA -1.190 53.745 54.840 0.159 0.000 0.804 117 L CB 0.939 43.066 42.059 0.112 0.000 1.174 117 L HN 0.261 nan 8.230 nan 0.000 0.438 118 F N 1.931 121.912 119.950 0.053 0.000 2.629 118 F HA -0.077 4.450 4.527 -0.000 0.000 0.377 118 F C 1.283 177.103 175.800 0.033 0.000 1.101 118 F CA 0.520 58.539 58.000 0.032 0.000 1.301 118 F CB 0.943 39.958 39.000 0.025 0.000 1.062 118 F HN 0.295 nan 8.300 nan 0.000 0.583 119 V N 5.472 125.151 119.914 -0.392 0.000 2.278 119 V HA -0.307 3.812 4.120 -0.000 0.000 0.251 119 V C 1.899 178.046 176.094 0.089 0.000 1.062 119 V CA 2.834 65.043 62.300 -0.152 0.000 1.038 119 V CB -0.487 31.190 31.823 -0.243 0.000 0.646 119 V HN 0.952 nan 8.190 nan 0.000 0.447 120 E N -0.171 120.225 120.200 0.326 0.000 2.153 120 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 120 E C 2.166 178.817 176.600 0.085 0.000 0.988 120 E CA 1.123 57.715 56.400 0.320 0.000 0.811 120 E CB -0.577 29.413 29.700 0.483 0.000 0.746 120 E HN 0.762 nan 8.360 nan 0.000 0.466 121 G N 1.079 110.002 108.800 0.205 0.000 2.404 121 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.215 121 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.215 121 G C 1.547 176.465 174.900 0.030 0.000 1.174 121 G CA 0.503 45.648 45.100 0.075 0.000 0.780 121 G HN 0.096 nan 8.290 nan 0.000 0.537 122 R N 0.407 120.944 120.500 0.062 0.000 2.081 122 R HA -0.008 4.332 4.340 -0.000 0.000 0.235 122 R C 2.878 179.187 176.300 0.015 0.000 1.131 122 R CA 1.441 57.562 56.100 0.036 0.000 0.960 122 R CB -0.323 29.998 30.300 0.036 0.000 0.856 122 R HN 0.306 nan 8.270 nan 0.000 0.436 123 A N 0.727 123.550 122.820 0.005 0.000 1.898 123 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 123 A C 2.111 179.650 177.584 -0.076 0.000 1.181 123 A CA 1.250 53.291 52.037 0.007 0.000 0.620 123 A CB -0.412 18.646 19.000 0.097 0.000 0.819 123 A HN 0.334 nan 8.150 nan 0.000 0.442 124 I N -0.377 120.061 120.570 -0.221 0.000 2.315 124 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 124 I C 2.297 178.470 176.117 0.094 0.000 1.117 124 I CA 0.911 62.134 61.300 -0.128 0.000 1.404 124 I CB -0.213 37.628 38.000 -0.264 0.000 1.071 124 I HN 0.286 nan 8.210 nan 0.000 0.419 125 L N 0.002 121.257 121.223 0.053 0.000 2.141 125 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 125 L C 2.746 179.704 176.870 0.146 0.000 1.094 125 L CA 1.183 56.100 54.840 0.129 0.000 0.763 125 L CB -0.516 41.588 42.059 0.076 0.000 0.908 125 L HN 0.195 nan 8.230 nan 0.000 0.437 126 R N -0.187 120.353 120.500 0.066 0.000 2.081 126 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 126 R C 2.414 178.714 176.300 -0.000 0.000 1.131 126 R CA 1.545 57.662 56.100 0.029 0.000 0.960 126 R CB -0.222 30.083 30.300 0.008 0.000 0.856 126 R HN 0.236 nan 8.270 nan 0.000 0.436 127 R N -0.369 120.111 120.500 -0.033 0.000 2.092 127 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 127 R C 2.151 178.383 176.300 -0.113 0.000 1.119 127 R CA 1.326 57.299 56.100 -0.212 0.000 0.970 127 R CB -0.376 29.627 30.300 -0.495 0.000 0.864 127 R HN 0.216 nan 8.270 nan 0.000 0.440 128 Y N 0.532 120.861 120.300 0.048 0.000 2.128 128 Y HA -0.182 4.367 4.550 -0.000 0.000 0.284 128 Y C 2.023 177.955 175.900 0.053 0.000 1.154 128 Y CA 1.577 59.778 58.100 0.167 0.000 1.149 128 Y CB -0.679 37.885 38.460 0.174 0.000 0.976 128 Y HN 0.155 nan 8.280 nan 0.000 0.505 129 A N 0.570 123.350 122.820 -0.067 0.000 1.908 129 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 129 A C 2.349 179.832 177.584 -0.168 0.000 1.181 129 A CA 1.883 53.818 52.037 -0.171 0.000 0.627 129 A CB -0.671 18.303 19.000 -0.042 0.000 0.818 129 A HN 0.552 nan 8.150 nan 0.000 0.445 130 R N -1.356 119.072 120.500 -0.119 0.000 2.073 130 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 130 R C 2.095 178.321 176.300 -0.124 0.000 1.134 130 R CA 1.439 57.472 56.100 -0.113 0.000 0.952 130 R CB -0.558 29.676 30.300 -0.111 0.000 0.850 130 R HN 0.460 nan 8.270 nan 0.000 0.433 131 L N 1.431 122.576 121.223 -0.130 0.000 2.127 131 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 131 L C 1.987 178.785 176.870 -0.119 0.000 1.089 131 L CA 1.666 56.452 54.840 -0.089 0.000 0.757 131 L CB -0.323 41.744 42.059 0.012 0.000 0.899 131 L HN 0.032 nan 8.230 nan 0.000 0.434 132 R N -0.653 119.710 120.500 -0.228 0.000 2.159 132 R HA -0.115 4.225 4.340 -0.000 0.000 0.237 132 R C 1.134 177.358 176.300 -0.128 0.000 1.131 132 R CA 1.267 57.229 56.100 -0.230 0.000 0.982 132 R CB -0.262 29.831 30.300 -0.345 0.000 0.868 132 R HN 0.471 nan 8.270 nan 0.000 0.453 133 N N 0.390 119.025 118.700 -0.108 0.000 2.236 133 N HA -0.013 4.727 4.740 -0.000 0.000 0.196 133 N C -0.319 175.159 175.510 -0.054 0.000 1.114 133 N CA 0.156 53.163 53.050 -0.072 0.000 0.859 133 N CB 0.506 38.952 38.487 -0.068 0.000 0.982 133 N HN 0.133 nan 8.380 nan 0.000 0.493 134 E N 1.145 121.313 120.200 -0.054 0.000 2.384 134 E HA 0.018 4.368 4.350 -0.000 0.000 0.266 134 E C -0.332 176.252 176.600 -0.026 0.000 1.012 134 E CA 0.198 56.574 56.400 -0.039 0.000 0.901 134 E CB 0.488 30.167 29.700 -0.035 0.000 0.967 134 E HN 0.108 nan 8.360 nan 0.000 0.435 135 E N 2.795 122.983 120.200 -0.021 0.000 2.110 135 E HA 0.123 4.473 4.350 -0.000 0.000 0.300 135 E C -0.649 175.946 176.600 -0.008 0.000 1.278 135 E CA -0.195 56.197 56.400 -0.013 0.000 1.365 135 E CB -0.036 29.656 29.700 -0.013 0.000 1.283 135 E HN 0.472 nan 8.360 nan 0.000 0.490 136 T N -3.723 110.828 114.554 -0.005 0.000 2.864 136 T HA 0.525 4.875 4.350 -0.000 0.000 0.299 136 T C 1.038 175.743 174.700 0.008 0.000 1.166 136 T CA -0.457 61.645 62.100 0.003 0.000 1.007 136 T CB 1.633 70.504 68.868 0.004 0.000 1.219 136 T HN 0.023 nan 8.240 nan 0.000 0.506 137 A N 0.866 123.694 122.820 0.015 0.000 1.908 137 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 137 A C 2.217 179.816 177.584 0.025 0.000 1.181 137 A CA 2.231 54.280 52.037 0.020 0.000 0.627 137 A CB -0.954 18.061 19.000 0.025 0.000 0.818 137 A HN 0.966 nan 8.150 nan 0.000 0.445 138 K N -0.715 119.702 120.400 0.028 0.000 2.057 138 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 138 K C 2.022 178.636 176.600 0.024 0.000 1.049 138 K CA 1.428 57.734 56.287 0.032 0.000 0.931 138 K CB -0.570 31.950 32.500 0.034 0.000 0.714 138 K HN 0.358 nan 8.250 nan 0.000 0.440 139 G N 0.761 109.568 108.800 0.011 0.000 2.422 139 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 139 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 139 G C 1.100 176.001 174.900 0.001 0.000 1.146 139 G CA 0.857 45.956 45.100 -0.002 0.000 0.769 139 G HN 0.440 nan 8.290 nan 0.000 0.547 140 E N 0.570 120.773 120.200 0.006 0.000 2.072 140 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 140 E C 2.964 179.573 176.600 0.015 0.000 0.985 140 E CA 0.701 57.105 56.400 0.007 0.000 0.801 140 E CB -0.196 29.508 29.700 0.007 0.000 0.750 140 E HN 0.394 nan 8.360 nan 0.000 0.452 141 A N 1.780 124.614 122.820 0.023 0.000 1.883 141 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 141 A C 2.208 179.816 177.584 0.040 0.000 1.186 141 A CA 1.135 53.191 52.037 0.033 0.000 0.624 141 A CB -0.749 18.275 19.000 0.041 0.000 0.822 141 A HN 0.288 nan 8.150 nan 0.000 0.444 142 L N -0.826 120.422 121.223 0.041 0.000 2.017 142 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 142 L C 2.773 179.670 176.870 0.045 0.000 1.073 142 L CA 1.716 56.590 54.840 0.057 0.000 0.745 142 L CB -0.323 41.768 42.059 0.054 0.000 0.894 142 L HN 0.369 nan 8.230 nan 0.000 0.432 143 R N -0.296 120.216 120.500 0.020 0.000 2.096 143 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 143 R C 2.306 178.620 176.300 0.023 0.000 1.127 143 R CA 1.229 57.336 56.100 0.013 0.000 0.968 143 R CB -0.482 29.816 30.300 -0.003 0.000 0.861 143 R HN 0.518 nan 8.270 nan 0.000 0.440 144 A N 1.216 124.050 122.820 0.022 0.000 1.902 144 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 144 A C 2.165 179.769 177.584 0.032 0.000 1.181 144 A CA 1.079 53.129 52.037 0.021 0.000 0.623 144 A CB -0.468 18.542 19.000 0.017 0.000 0.818 144 A HN 0.178 nan 8.150 nan 0.000 0.443 145 L N -0.682 120.568 121.223 0.043 0.000 2.046 145 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 145 L C 2.481 179.389 176.870 0.063 0.000 1.077 145 L CA 0.978 55.851 54.840 0.054 0.000 0.747 145 L CB -0.386 41.712 42.059 0.064 0.000 0.896 145 L HN 0.381 nan 8.230 nan 0.000 0.432 146 L N -0.937 120.326 121.223 0.067 0.000 2.141 146 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 146 L C 2.609 179.518 176.870 0.065 0.000 1.094 146 L CA 1.051 55.934 54.840 0.073 0.000 0.763 146 L CB -1.033 41.072 42.059 0.076 0.000 0.908 146 L HN 0.307 nan 8.230 nan 0.000 0.437 147 G N 0.347 109.180 108.800 0.054 0.000 2.421 147 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.216 147 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.216 147 G C 1.550 176.500 174.900 0.084 0.000 1.171 147 G CA 0.683 45.817 45.100 0.056 0.000 0.775 147 G HN 0.198 nan 8.290 nan 0.000 0.543 148 L N 1.521 122.787 121.223 0.072 0.000 2.012 148 L HA 0.068 4.407 4.340 -0.000 0.000 0.210 148 L C 3.079 180.029 176.870 0.134 0.000 1.073 148 L CA 2.297 57.197 54.840 0.100 0.000 0.748 148 L CB -0.856 41.244 42.059 0.068 0.000 0.891 148 L HN 0.248 nan 8.230 nan 0.000 0.431 149 A N -0.536 122.340 122.820 0.094 0.000 1.933 149 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 149 A C 2.555 180.183 177.584 0.074 0.000 1.175 149 A CA 1.780 53.862 52.037 0.076 0.000 0.628 149 A CB -0.683 18.354 19.000 0.060 0.000 0.814 149 A HN 0.528 nan 8.150 nan 0.000 0.444 150 R N -1.915 118.637 120.500 0.086 0.000 2.092 150 R HA -0.178 4.162 4.340 -0.000 0.000 0.231 150 R C 2.056 178.409 176.300 0.088 0.000 1.119 150 R CA 1.876 58.020 56.100 0.073 0.000 0.970 150 R CB -0.482 29.862 30.300 0.074 0.000 0.864 150 R HN 0.618 nan 8.270 nan 0.000 0.440 151 Y N 1.438 121.745 120.300 0.011 0.000 2.163 151 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 151 Y C 2.056 177.960 175.900 0.008 0.000 1.136 151 Y CA 1.539 59.645 58.100 0.009 0.000 1.147 151 Y CB -0.165 38.300 38.460 0.009 0.000 0.987 151 Y HN -0.030 nan 8.280 nan 0.000 0.509 152 I N 0.600 121.172 120.570 0.002 0.000 2.163 152 I HA -0.347 3.823 4.170 -0.000 0.000 0.243 152 I C 2.647 178.689 176.117 -0.124 0.000 1.085 152 I CA 1.620 62.871 61.300 -0.080 0.000 1.347 152 I CB -1.770 36.249 38.000 0.033 0.000 1.044 152 I HN 0.394 nan 8.210 nan 0.000 0.408 153 A N 1.084 123.865 122.820 -0.066 0.000 1.933 153 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 153 A C 2.430 179.959 177.584 -0.092 0.000 1.175 153 A CA 2.034 54.036 52.037 -0.059 0.000 0.628 153 A CB -0.538 18.448 19.000 -0.023 0.000 0.814 153 A HN 0.426 nan 8.150 nan 0.000 0.444 154 K N -0.440 119.887 120.400 -0.123 0.000 2.097 154 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 154 K C 1.701 178.189 176.600 -0.187 0.000 1.050 154 K CA 1.454 57.663 56.287 -0.130 0.000 0.938 154 K CB -0.294 32.141 32.500 -0.109 0.000 0.718 154 K HN 0.148 nan 8.250 nan 0.000 0.442 155 V N 1.754 121.475 119.914 -0.322 0.000 2.295 155 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 155 V C 1.499 177.495 176.094 -0.164 0.000 1.049 155 V CA 2.056 64.168 62.300 -0.313 0.000 1.024 155 V CB -0.967 30.571 31.823 -0.475 0.000 0.648 155 V HN 0.710 nan 8.190 nan 0.000 0.447 156 D N 0.000 120.320 120.400 -0.133 0.000 6.856 156 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 156 D CA 0.000 53.952 54.000 -0.079 0.000 0.868 156 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 156 D HN 0.000 nan 8.370 nan 0.000 0.683