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 1dps_1_A DATA FIRST_RESID 9 DATA SEQUENCE SKATNLLYTR NDVSDSEKKA TVELLNRQVI QFIDLSLITK QAHWNMRGAN DATA SEQUENCE FIAVHEMLDG FRTALIDHLD TMAERAVQLG GVALGTTQVI NSKTPLKSYP DATA SEQUENCE LDIHNVQDHL KELADRYAIV ANDVRKAIGE AKDDDTADIL TAASRDLDKF DATA SEQUENCE LWFIECNIE 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.612 174.600 0.020 0.000 1.055 9 S CA 0.000 58.218 58.200 0.029 0.000 1.107 9 S CB 0.000 63.221 63.200 0.035 0.000 0.593 10 K N 1.844 122.252 120.400 0.014 0.000 2.418 10 K HA 0.559 4.879 4.320 0.000 0.000 0.195 10 K C 1.935 178.541 176.600 0.010 0.000 1.035 10 K CA 1.418 57.712 56.287 0.011 0.000 1.003 10 K CB -0.629 31.875 32.500 0.008 0.000 0.793 10 K HN 1.056 nan 8.250 nan 0.000 0.494 11 A N 1.084 123.911 122.820 0.011 0.000 1.874 11 A HA -0.035 4.286 4.320 0.000 0.000 0.214 11 A C 2.492 180.082 177.584 0.011 0.000 1.189 11 A CA 2.285 54.328 52.037 0.010 0.000 0.615 11 A CB -0.326 18.680 19.000 0.010 0.000 0.830 11 A HN 0.634 nan 8.150 nan 0.000 0.443 12 T N -5.303 109.259 114.554 0.014 0.000 2.990 12 T HA 0.142 4.492 4.350 0.000 0.000 0.250 12 T C 0.720 175.427 174.700 0.011 0.000 1.041 12 T CA 0.609 62.716 62.100 0.012 0.000 1.010 12 T CB -0.221 68.656 68.868 0.015 0.000 1.003 12 T HN 0.492 nan 8.240 nan 0.000 0.499 13 N N 0.606 119.314 118.700 0.014 0.000 2.741 13 N HA -0.129 4.611 4.740 0.000 0.000 0.251 13 N C -0.891 174.627 175.510 0.014 0.000 1.112 13 N CA 0.282 53.340 53.050 0.013 0.000 0.750 13 N CB -1.181 37.311 38.487 0.009 0.000 1.119 13 N HN 0.528 nan 8.380 nan 0.000 0.561 14 L N 1.503 122.737 121.223 0.018 0.000 2.309 14 L HA 0.474 4.814 4.340 0.000 0.000 0.282 14 L C 0.654 177.543 176.870 0.031 0.000 1.036 14 L CA -0.690 54.160 54.840 0.016 0.000 0.806 14 L CB 1.416 43.483 42.059 0.012 0.000 1.220 14 L HN 0.000 nan 8.230 nan 0.000 0.429 15 L N 2.333 123.571 121.223 0.024 0.000 2.436 15 L HA 0.163 4.503 4.340 0.000 0.000 0.265 15 L C -0.260 176.645 176.870 0.058 0.000 1.168 15 L CA -0.148 54.719 54.840 0.044 0.000 0.815 15 L CB 0.161 42.233 42.059 0.022 0.000 1.109 15 L HN 0.391 nan 8.230 nan 0.000 0.462 16 Y N 1.593 121.891 120.300 -0.004 0.000 2.411 16 Y HA 0.350 4.900 4.550 0.000 0.000 0.333 16 Y C 0.206 176.103 175.900 -0.004 0.000 1.186 16 Y CA 0.156 58.253 58.100 -0.004 0.000 1.381 16 Y CB 1.013 39.471 38.460 -0.003 0.000 1.273 16 Y HN 0.582 nan 8.280 nan 0.000 0.546 17 T N 5.495 119.398 114.554 -1.085 0.000 2.885 17 T HA 0.336 4.687 4.350 0.000 0.000 0.322 17 T C 0.271 174.408 174.700 -0.938 0.000 1.387 17 T CA -0.806 60.753 62.100 -0.902 0.000 1.041 17 T CB 1.163 69.813 68.868 -0.362 0.000 1.287 17 T HN 0.804 nan 8.240 nan 0.000 0.491 18 R N 1.453 121.610 120.500 -0.571 0.000 2.280 18 R HA 0.108 4.448 4.340 0.000 0.000 0.207 18 R C 0.954 177.162 176.300 -0.154 0.000 1.043 18 R CA -0.012 55.938 56.100 -0.250 0.000 1.006 18 R CB -0.060 30.186 30.300 -0.090 0.000 0.885 18 R HN 0.441 nan 8.270 nan 0.000 0.467 19 N N 2.620 121.218 118.700 -0.171 0.000 2.411 19 N HA -0.100 4.640 4.740 0.000 0.000 0.265 19 N C -0.272 175.185 175.510 -0.088 0.000 1.266 19 N CA 0.428 53.415 53.050 -0.106 0.000 0.889 19 N CB 0.803 39.227 38.487 -0.105 0.000 1.069 19 N HN 0.163 nan 8.380 nan 0.000 0.476 20 D N 2.689 123.058 120.400 -0.052 0.000 2.395 20 D HA 0.011 4.651 4.640 0.000 0.000 0.226 20 D C 0.182 176.467 176.300 -0.025 0.000 1.146 20 D CA -0.330 53.651 54.000 -0.032 0.000 0.830 20 D CB -0.303 40.488 40.800 -0.015 0.000 0.958 20 D HN 0.078 nan 8.370 nan 0.000 0.501 21 V N 1.836 121.731 119.914 -0.032 0.000 2.694 21 V HA 0.017 4.137 4.120 0.000 0.000 0.306 21 V C 1.218 177.300 176.094 -0.020 0.000 1.054 21 V CA -0.164 62.120 62.300 -0.026 0.000 1.161 21 V CB 0.558 32.362 31.823 -0.031 0.000 0.916 21 V HN 0.484 nan 8.190 nan 0.000 0.490 22 S N 3.070 118.762 115.700 -0.013 0.000 2.563 22 S HA -0.013 4.457 4.470 0.000 0.000 0.284 22 S C 0.789 175.385 174.600 -0.007 0.000 1.331 22 S CA -0.270 57.926 58.200 -0.007 0.000 1.047 22 S CB 0.491 63.688 63.200 -0.006 0.000 0.859 22 S HN 0.726 nan 8.310 nan 0.000 0.514 23 D N 1.645 122.045 120.400 -0.001 0.000 2.149 23 D HA -0.095 4.546 4.640 0.000 0.000 0.198 23 D C 2.060 178.359 176.300 -0.003 0.000 0.990 23 D CA 1.641 55.642 54.000 0.001 0.000 0.839 23 D CB -0.591 40.214 40.800 0.009 0.000 0.948 23 D HN 0.605 nan 8.370 nan 0.000 0.460 24 S N -0.078 115.620 115.700 -0.003 0.000 2.348 24 S HA -0.202 4.268 4.470 0.000 0.000 0.221 24 S C 1.864 176.459 174.600 -0.008 0.000 1.033 24 S CA 1.459 59.656 58.200 -0.004 0.000 1.010 24 S CB -0.104 63.094 63.200 -0.004 0.000 0.891 24 S HN 0.248 nan 8.310 nan 0.000 0.442 25 E N 0.117 120.311 120.200 -0.010 0.000 2.106 25 E HA -0.109 4.241 4.350 0.000 0.000 0.192 25 E C 2.124 178.714 176.600 -0.017 0.000 0.984 25 E CA 0.854 57.246 56.400 -0.014 0.000 0.806 25 E CB 0.002 29.693 29.700 -0.015 0.000 0.750 25 E HN 0.463 nan 8.360 nan 0.000 0.458 26 K N 0.374 120.764 120.400 -0.017 0.000 2.026 26 K HA -0.142 4.179 4.320 0.000 0.000 0.208 26 K C 2.195 178.784 176.600 -0.017 0.000 1.048 26 K CA 1.156 57.431 56.287 -0.020 0.000 0.929 26 K CB 0.047 32.535 32.500 -0.020 0.000 0.713 26 K HN -0.066 nan 8.250 nan 0.000 0.439 27 K N 0.474 120.867 120.400 -0.012 0.000 2.032 27 K HA -0.122 4.198 4.320 0.000 0.000 0.209 27 K C 2.206 178.800 176.600 -0.011 0.000 1.048 27 K CA 1.490 57.771 56.287 -0.009 0.000 0.927 27 K CB -0.422 32.075 32.500 -0.005 0.000 0.712 27 K HN 0.158 nan 8.250 nan 0.000 0.441 28 A N 0.931 123.744 122.820 -0.012 0.000 1.902 28 A HA -0.147 4.173 4.320 0.000 0.000 0.217 28 A C 2.362 179.936 177.584 -0.017 0.000 1.181 28 A CA 2.306 54.335 52.037 -0.013 0.000 0.623 28 A CB -0.943 18.050 19.000 -0.013 0.000 0.818 28 A HN 0.348 nan 8.150 nan 0.000 0.443 29 T N -0.479 114.062 114.554 -0.021 0.000 2.777 29 T HA -0.087 4.263 4.350 0.000 0.000 0.266 29 T C 1.880 176.563 174.700 -0.028 0.000 1.040 29 T CA 1.416 63.500 62.100 -0.027 0.000 1.141 29 T CB -0.414 68.436 68.868 -0.030 0.000 0.868 29 T HN 0.140 nan 8.240 nan 0.000 0.444 30 V N 2.088 121.987 119.914 -0.024 0.000 2.287 30 V HA -0.160 3.960 4.120 0.000 0.000 0.248 30 V C 2.678 178.760 176.094 -0.019 0.000 1.053 30 V CA 1.611 63.897 62.300 -0.023 0.000 1.027 30 V CB -0.529 31.283 31.823 -0.018 0.000 0.646 30 V HN 0.456 nan 8.190 nan 0.000 0.447 31 E N -0.050 120.141 120.200 -0.015 0.000 2.110 31 E HA -0.206 4.144 4.350 0.000 0.000 0.193 31 E C 2.134 178.726 176.600 -0.013 0.000 0.988 31 E CA 1.115 57.508 56.400 -0.011 0.000 0.804 31 E CB -0.562 29.134 29.700 -0.007 0.000 0.745 31 E HN 0.580 nan 8.360 nan 0.000 0.458 32 L N 0.456 121.668 121.223 -0.018 0.000 2.017 32 L HA -0.142 4.198 4.340 0.000 0.000 0.208 32 L C 2.417 179.269 176.870 -0.030 0.000 1.073 32 L CA 1.006 55.833 54.840 -0.021 0.000 0.745 32 L CB -0.173 41.870 42.059 -0.026 0.000 0.894 32 L HN 0.087 nan 8.230 nan 0.000 0.432 33 L N -0.065 121.133 121.223 -0.041 0.000 2.046 33 L HA -0.233 4.107 4.340 0.000 0.000 0.208 33 L C 2.343 179.185 176.870 -0.047 0.000 1.077 33 L CA 1.123 55.927 54.840 -0.060 0.000 0.747 33 L CB -0.732 41.290 42.059 -0.061 0.000 0.896 33 L HN 0.374 nan 8.230 nan 0.000 0.432 34 N N -0.131 118.553 118.700 -0.027 0.000 2.223 34 N HA -0.143 4.597 4.740 0.000 0.000 0.185 34 N C 1.917 177.429 175.510 0.003 0.000 1.016 34 N CA 0.944 53.987 53.050 -0.012 0.000 0.863 34 N CB -0.121 38.362 38.487 -0.006 0.000 0.983 34 N HN 0.263 nan 8.380 nan 0.000 0.429 35 R N 0.585 121.088 120.500 0.005 0.000 2.075 35 R HA -0.031 4.309 4.340 0.000 0.000 0.232 35 R C 1.855 178.184 176.300 0.047 0.000 1.126 35 R CA 0.962 57.075 56.100 0.021 0.000 0.963 35 R CB 0.013 30.322 30.300 0.016 0.000 0.858 35 R HN 0.304 nan 8.270 nan 0.000 0.435 36 Q N 0.089 119.906 119.800 0.029 0.000 2.079 36 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 36 Q C 2.289 178.353 176.000 0.106 0.000 0.974 36 Q CA 1.112 56.956 55.803 0.067 0.000 0.840 36 Q CB -0.435 28.243 28.738 -0.099 0.000 0.898 36 Q HN 0.175 nan 8.270 nan 0.000 0.430 37 V N 1.398 121.317 119.914 0.010 0.000 2.332 37 V HA -0.261 3.859 4.120 0.000 0.000 0.248 37 V C 2.370 178.523 176.094 0.098 0.000 1.055 37 V CA 1.486 63.806 62.300 0.033 0.000 1.038 37 V CB -0.580 31.241 31.823 -0.004 0.000 0.651 37 V HN 0.253 nan 8.190 nan 0.000 0.450 38 I N 0.452 121.067 120.570 0.075 0.000 2.127 38 I HA -0.354 3.816 4.170 0.000 0.000 0.241 38 I C 2.812 178.975 176.117 0.078 0.000 1.075 38 I CA 2.319 63.658 61.300 0.065 0.000 1.334 38 I CB -0.433 37.594 38.000 0.045 0.000 1.040 38 I HN 0.513 nan 8.210 nan 0.000 0.405 39 Q N 0.027 119.891 119.800 0.105 0.000 2.230 39 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 39 Q C 2.091 178.094 176.000 0.006 0.000 0.963 39 Q CA 1.397 57.231 55.803 0.051 0.000 0.866 39 Q CB -0.435 28.320 28.738 0.029 0.000 0.931 39 Q HN 0.335 nan 8.270 nan 0.000 0.452 40 F N 1.377 121.296 119.950 -0.052 0.000 2.163 40 F HA 0.014 4.541 4.527 0.000 0.000 0.297 40 F C 2.086 177.859 175.800 -0.045 0.000 1.094 40 F CA 0.766 58.733 58.000 -0.055 0.000 1.290 40 F CB -0.100 38.885 39.000 -0.026 0.000 1.017 40 F HN 0.006 nan 8.300 nan 0.000 0.483 41 I N -0.319 120.334 120.570 0.139 0.000 2.179 41 I HA -0.292 3.878 4.170 0.000 0.000 0.242 41 I C 2.201 178.324 176.117 0.011 0.000 1.088 41 I CA 1.682 63.022 61.300 0.066 0.000 1.357 41 I CB -0.404 37.631 38.000 0.059 0.000 1.051 41 I HN 0.047 nan 8.210 nan 0.000 0.409 42 D N 0.886 121.287 120.400 0.002 0.000 2.117 42 D HA -0.197 4.443 4.640 0.000 0.000 0.197 42 D C 2.014 178.270 176.300 -0.074 0.000 0.987 42 D CA 1.114 55.102 54.000 -0.021 0.000 0.829 42 D CB -0.021 40.775 40.800 -0.007 0.000 0.961 42 D HN 0.112 nan 8.370 nan 0.000 0.460 43 L N 0.313 121.452 121.223 -0.140 0.000 2.141 43 L HA -0.102 4.238 4.340 0.000 0.000 0.209 43 L C 2.333 179.086 176.870 -0.195 0.000 1.094 43 L CA 1.925 56.619 54.840 -0.243 0.000 0.763 43 L CB -0.757 41.018 42.059 -0.473 0.000 0.908 43 L HN 0.141 nan 8.230 nan 0.000 0.437 44 S N -1.282 114.341 115.700 -0.129 0.000 2.383 44 S HA -0.156 4.314 4.470 0.000 0.000 0.227 44 S C 2.009 176.530 174.600 -0.132 0.000 1.026 44 S CA 1.235 59.377 58.200 -0.096 0.000 0.981 44 S CB -0.818 62.363 63.200 -0.032 0.000 0.818 44 S HN 0.478 nan 8.310 nan 0.000 0.472 45 L N 0.542 121.704 121.223 -0.102 0.000 2.056 45 L HA 0.047 4.387 4.340 0.000 0.000 0.207 45 L C 2.641 179.409 176.870 -0.171 0.000 1.078 45 L CA 1.223 56.003 54.840 -0.100 0.000 0.749 45 L CB -0.562 41.483 42.059 -0.023 0.000 0.901 45 L HN 0.298 nan 8.230 nan 0.000 0.433 46 I N -0.490 119.973 120.570 -0.179 0.000 2.286 46 I HA -0.268 3.902 4.170 0.000 0.000 0.248 46 I C 2.495 178.377 176.117 -0.392 0.000 1.115 46 I CA 1.366 62.481 61.300 -0.308 0.000 1.392 46 I CB -0.353 37.515 38.000 -0.219 0.000 1.065 46 I HN 0.254 nan 8.210 nan 0.000 0.418 47 T N 0.544 114.952 114.554 -0.243 0.000 2.720 47 T HA -0.172 4.178 4.350 0.000 0.000 0.268 47 T C 1.982 176.446 174.700 -0.393 0.000 1.037 47 T CA 1.148 63.128 62.100 -0.201 0.000 1.144 47 T CB -0.071 68.757 68.868 -0.065 0.000 0.864 47 T HN 0.180 nan 8.240 nan 0.000 0.444 48 K N 0.764 120.837 120.400 -0.545 0.000 2.103 48 K HA -0.004 4.316 4.320 0.000 0.000 0.204 48 K C 2.452 178.483 176.600 -0.948 0.000 1.052 48 K CA 0.914 56.611 56.287 -0.983 0.000 0.945 48 K CB -0.360 31.429 32.500 -1.185 0.000 0.722 48 K HN 0.272 nan 8.250 nan 0.000 0.443 49 Q N 1.080 120.581 119.800 -0.498 0.000 2.061 49 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 49 Q C 1.810 177.760 176.000 -0.084 0.000 0.984 49 Q CA 2.235 57.977 55.803 -0.101 0.000 0.846 49 Q CB -0.334 28.343 28.738 -0.100 0.000 0.902 49 Q HN 0.261 nan 8.270 nan 0.000 0.421 50 A N -0.673 121.967 122.820 -0.300 0.000 1.873 50 A HA -0.185 4.135 4.320 0.000 0.000 0.215 50 A C 2.014 179.402 177.584 -0.326 0.000 1.186 50 A CA 1.703 53.534 52.037 -0.344 0.000 0.616 50 A CB -1.172 17.713 19.000 -0.191 0.000 0.823 50 A HN 0.777 nan 8.150 nan 0.000 0.442 51 H N -2.271 116.597 119.070 -0.337 0.000 2.352 51 H HA -0.214 4.343 4.556 0.000 0.000 0.299 51 H C 1.776 177.188 175.328 0.140 0.000 1.097 51 H CA 2.161 58.076 56.048 -0.222 0.000 1.311 51 H CB -0.220 29.254 29.762 -0.480 0.000 1.377 51 H HN 0.581 nan 8.280 nan 0.000 0.504 52 W N 0.835 122.185 121.300 0.084 0.000 2.418 52 W HA 0.011 4.671 4.660 0.000 0.000 0.292 52 W C 1.088 177.653 176.519 0.077 0.000 1.213 52 W CA 0.634 58.025 57.345 0.077 0.000 1.283 52 W CB -0.432 29.096 29.460 0.114 0.000 1.119 52 W HN 0.381 nan 8.180 nan 0.000 0.542 53 N N 0.140 119.012 118.700 0.287 0.000 2.251 53 N HA 0.066 4.806 4.740 0.000 0.000 0.217 53 N C 0.329 175.997 175.510 0.263 0.000 1.124 53 N CA 0.185 53.397 53.050 0.269 0.000 0.843 53 N CB 0.051 38.721 38.487 0.306 0.000 1.024 53 N HN 0.207 nan 8.380 nan 0.000 0.501 54 M N 0.238 119.925 119.600 0.145 0.000 2.478 54 M HA 0.565 5.046 4.480 0.000 0.000 0.327 54 M C -0.323 176.131 176.300 0.258 0.000 1.187 54 M CA -0.652 54.794 55.300 0.244 0.000 1.022 54 M CB 1.897 34.582 32.600 0.143 0.000 1.629 54 M HN -0.104 nan 8.290 nan 0.000 0.461 55 R N 0.762 121.392 120.500 0.218 0.000 2.690 55 R HA 0.935 5.275 4.340 0.000 0.000 0.269 55 R C -0.622 175.730 176.300 0.088 0.000 1.037 55 R CA -0.538 55.573 56.100 0.018 0.000 0.877 55 R CB 1.141 31.361 30.300 -0.133 0.000 1.255 55 R HN 1.285 nan 8.270 nan 0.000 0.467 56 G N 0.297 109.121 108.800 0.040 0.000 2.318 56 G HA2 0.330 4.290 3.960 0.000 0.000 0.367 56 G HA3 0.330 4.290 3.960 0.000 0.000 0.367 56 G C -0.881 174.070 174.900 0.085 0.000 1.260 56 G CA -0.461 44.671 45.100 0.054 0.000 1.055 56 G HN 1.030 nan 8.290 nan 0.000 0.484 57 A N -0.169 122.689 122.820 0.062 0.000 2.587 57 A HA 0.446 4.766 4.320 0.000 0.000 0.235 57 A C 1.362 178.987 177.584 0.067 0.000 1.044 57 A CA 1.876 53.945 52.037 0.053 0.000 0.754 57 A CB -0.290 18.729 19.000 0.031 0.000 0.968 57 A HN 2.592 nan 8.150 nan 0.000 0.509 58 N N 0.085 118.816 118.700 0.053 0.000 2.741 58 N HA -0.243 4.498 4.740 0.000 0.000 0.250 58 N C 0.055 175.588 175.510 0.037 0.000 1.115 58 N CA 1.475 54.538 53.050 0.021 0.000 0.724 58 N CB -1.862 36.615 38.487 -0.017 0.000 1.090 58 N HN 0.822 nan 8.380 nan 0.000 0.558 59 F N 0.682 120.612 119.950 -0.033 0.000 2.046 59 F HA -0.102 4.425 4.527 0.000 0.000 0.297 59 F C 2.102 177.881 175.800 -0.035 0.000 1.123 59 F CA 2.003 59.981 58.000 -0.038 0.000 1.199 59 F CB -0.703 38.260 39.000 -0.061 0.000 0.972 59 F HN 0.195 nan 8.300 nan 0.000 0.474 60 I N 1.056 121.459 120.570 -0.279 0.000 2.163 60 I HA -0.191 3.979 4.170 0.000 0.000 0.243 60 I C 2.418 178.347 176.117 -0.314 0.000 1.085 60 I CA 1.861 62.907 61.300 -0.424 0.000 1.347 60 I CB -1.214 36.754 38.000 -0.053 0.000 1.044 60 I HN 0.252 nan 8.210 nan 0.000 0.408 61 A N -0.631 122.066 122.820 -0.204 0.000 1.930 61 A HA -0.119 4.202 4.320 0.000 0.000 0.217 61 A C 2.358 179.791 177.584 -0.251 0.000 1.175 61 A CA 1.964 53.882 52.037 -0.197 0.000 0.627 61 A CB -1.127 17.775 19.000 -0.163 0.000 0.815 61 A HN 0.329 nan 8.150 nan 0.000 0.443 62 V N -0.637 119.126 119.914 -0.252 0.000 2.379 62 V HA -0.234 3.886 4.120 0.000 0.000 0.245 62 V C 2.430 178.350 176.094 -0.289 0.000 1.044 62 V CA 2.337 64.482 62.300 -0.260 0.000 1.036 62 V CB -0.980 30.742 31.823 -0.169 0.000 0.664 62 V HN 0.853 nan 8.190 nan 0.000 0.453 63 H N 0.865 119.647 119.070 -0.479 0.000 2.319 63 H HA -0.183 4.374 4.556 0.000 0.000 0.299 63 H C 2.267 177.473 175.328 -0.202 0.000 1.092 63 H CA 2.385 58.157 56.048 -0.459 0.000 1.302 63 H CB 0.015 29.151 29.762 -1.044 0.000 1.373 63 H HN 0.513 nan 8.280 nan 0.000 0.497 64 E N -0.235 119.817 120.200 -0.248 0.000 2.106 64 E HA -0.172 4.178 4.350 0.000 0.000 0.192 64 E C 2.353 178.753 176.600 -0.333 0.000 0.984 64 E CA 0.964 57.221 56.400 -0.238 0.000 0.806 64 E CB -0.110 29.500 29.700 -0.151 0.000 0.750 64 E HN 0.548 nan 8.360 nan 0.000 0.458 65 M N 0.831 120.186 119.600 -0.407 0.000 2.080 65 M HA -0.200 4.280 4.480 0.000 0.000 0.260 65 M C 2.055 177.757 176.300 -0.996 0.000 1.068 65 M CA 1.521 56.454 55.300 -0.613 0.000 1.109 65 M CB -0.015 32.218 32.600 -0.613 0.000 1.342 65 M HN 0.111 nan 8.290 nan 0.000 0.405 66 L N 0.016 120.742 121.223 -0.828 0.000 2.083 66 L HA -0.240 4.100 4.340 0.000 0.000 0.209 66 L C 2.065 178.561 176.870 -0.624 0.000 1.083 66 L CA 1.592 55.971 54.840 -0.767 0.000 0.752 66 L CB -0.904 40.880 42.059 -0.459 0.000 0.899 66 L HN 0.398 nan 8.230 nan 0.000 0.433 67 D N 0.110 120.139 120.400 -0.618 0.000 2.117 67 D HA -0.155 4.485 4.640 0.000 0.000 0.197 67 D C 2.165 178.262 176.300 -0.338 0.000 0.987 67 D CA 1.406 55.065 54.000 -0.568 0.000 0.829 67 D CB -0.049 40.477 40.800 -0.457 0.000 0.961 67 D HN 0.206 nan 8.370 nan 0.000 0.460 68 G N -0.821 107.794 108.800 -0.308 0.000 2.408 68 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 68 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 68 G C 1.270 176.133 174.900 -0.063 0.000 1.150 68 G CA 0.395 45.402 45.100 -0.155 0.000 0.776 68 G HN 0.213 nan 8.290 nan 0.000 0.542 69 F N 0.944 120.650 119.950 -0.407 0.000 2.171 69 F HA 0.083 4.611 4.527 0.000 0.000 0.300 69 F C 2.625 178.307 175.800 -0.197 0.000 1.090 69 F CA 0.573 58.236 58.000 -0.561 0.000 1.293 69 F CB -0.773 37.861 39.000 -0.610 0.000 1.013 69 F HN 0.071 nan 8.300 nan 0.000 0.486 70 R N 0.608 121.100 120.500 -0.014 0.000 2.091 70 R HA -0.145 4.195 4.340 0.000 0.000 0.238 70 R C 1.998 178.300 176.300 0.003 0.000 1.136 70 R CA 1.988 58.062 56.100 -0.044 0.000 0.959 70 R CB -0.904 29.282 30.300 -0.190 0.000 0.856 70 R HN 0.212 nan 8.270 nan 0.000 0.437 71 T N 0.956 115.501 114.554 -0.015 0.000 2.684 71 T HA -0.138 4.213 4.350 0.000 0.000 0.267 71 T C 1.841 176.573 174.700 0.052 0.000 1.036 71 T CA 1.744 63.847 62.100 0.006 0.000 1.148 71 T CB -0.358 68.505 68.868 -0.008 0.000 0.863 71 T HN 0.446 nan 8.240 nan 0.000 0.436 72 A N 1.140 124.034 122.820 0.124 0.000 1.902 72 A HA 0.006 4.326 4.320 0.000 0.000 0.217 72 A C 2.321 180.041 177.584 0.226 0.000 1.181 72 A CA 1.225 53.374 52.037 0.187 0.000 0.623 72 A CB -0.844 18.441 19.000 0.475 0.000 0.818 72 A HN 0.485 nan 8.150 nan 0.000 0.443 73 L N 0.172 121.584 121.223 0.315 0.000 2.046 73 L HA -0.175 4.165 4.340 0.000 0.000 0.208 73 L C 2.618 179.644 176.870 0.260 0.000 1.077 73 L CA 1.610 56.669 54.840 0.366 0.000 0.747 73 L CB -0.711 41.484 42.059 0.227 0.000 0.896 73 L HN 0.658 nan 8.230 nan 0.000 0.432 74 I N -2.841 117.807 120.570 0.130 0.000 2.493 74 I HA -0.182 3.988 4.170 0.000 0.000 0.254 74 I C 1.654 177.794 176.117 0.037 0.000 1.160 74 I CA 1.349 62.696 61.300 0.078 0.000 1.445 74 I CB -0.581 37.441 38.000 0.037 0.000 1.086 74 I HN 0.167 nan 8.210 nan 0.000 0.433 75 D N 0.977 121.371 120.400 -0.010 0.000 2.123 75 D HA -0.146 4.494 4.640 0.000 0.000 0.200 75 D C 2.221 178.451 176.300 -0.116 0.000 0.976 75 D CA 1.302 55.249 54.000 -0.089 0.000 0.831 75 D CB -0.390 40.317 40.800 -0.155 0.000 0.974 75 D HN 0.476 nan 8.370 nan 0.000 0.469 76 H N 0.529 119.617 119.070 0.030 0.000 2.326 76 H HA -0.062 4.494 4.556 0.000 0.000 0.301 76 H C 2.378 177.610 175.328 -0.159 0.000 1.081 76 H CA 1.060 57.073 56.048 -0.059 0.000 1.334 76 H CB -0.425 29.319 29.762 -0.030 0.000 1.385 76 H HN 0.194 nan 8.280 nan 0.000 0.504 77 L N 0.199 121.435 121.223 0.021 0.000 2.141 77 L HA -0.044 4.297 4.340 0.000 0.000 0.209 77 L C 1.635 178.478 176.870 -0.044 0.000 1.094 77 L CA 1.785 56.586 54.840 -0.066 0.000 0.763 77 L CB -0.424 41.670 42.059 0.058 0.000 0.908 77 L HN -0.150 nan 8.230 nan 0.000 0.437 78 D N 0.271 120.661 120.400 -0.017 0.000 2.117 78 D HA -0.140 4.500 4.640 0.000 0.000 0.197 78 D C 2.186 178.464 176.300 -0.036 0.000 0.987 78 D CA 1.887 55.874 54.000 -0.022 0.000 0.829 78 D CB -0.335 40.455 40.800 -0.016 0.000 0.961 78 D HN 0.432 nan 8.370 nan 0.000 0.460 79 T N 0.642 115.170 114.554 -0.042 0.000 2.746 79 T HA -0.129 4.221 4.350 0.000 0.000 0.267 79 T C 2.113 176.777 174.700 -0.060 0.000 1.039 79 T CA 0.999 63.073 62.100 -0.044 0.000 1.142 79 T CB -0.139 68.711 68.868 -0.030 0.000 0.866 79 T HN 0.154 nan 8.240 nan 0.000 0.444 80 M N 0.765 120.310 119.600 -0.091 0.000 2.132 80 M HA -0.019 4.461 4.480 0.000 0.000 0.263 80 M C 2.817 179.070 176.300 -0.078 0.000 1.065 80 M CA 1.506 56.738 55.300 -0.113 0.000 1.122 80 M CB -0.422 32.063 32.600 -0.191 0.000 1.365 80 M HN 0.301 nan 8.290 nan 0.000 0.411 81 A N 0.323 123.106 122.820 -0.062 0.000 1.902 81 A HA -0.180 4.141 4.320 0.000 0.000 0.217 81 A C 1.920 179.482 177.584 -0.036 0.000 1.181 81 A CA 1.746 53.758 52.037 -0.041 0.000 0.623 81 A CB -0.695 18.289 19.000 -0.027 0.000 0.818 81 A HN 0.525 nan 8.150 nan 0.000 0.443 82 E N -0.993 119.186 120.200 -0.036 0.000 2.110 82 E HA -0.224 4.126 4.350 0.000 0.000 0.193 82 E C 2.286 178.864 176.600 -0.036 0.000 0.988 82 E CA 1.249 57.630 56.400 -0.032 0.000 0.804 82 E CB -0.121 29.562 29.700 -0.030 0.000 0.745 82 E HN 0.460 nan 8.360 nan 0.000 0.458 83 R N 1.175 121.649 120.500 -0.042 0.000 2.081 83 R HA -0.089 4.251 4.340 0.000 0.000 0.235 83 R C 2.013 178.288 176.300 -0.042 0.000 1.131 83 R CA 1.624 57.697 56.100 -0.044 0.000 0.960 83 R CB -0.680 29.589 30.300 -0.051 0.000 0.856 83 R HN 0.148 nan 8.270 nan 0.000 0.436 84 A N 0.119 122.914 122.820 -0.042 0.000 1.908 84 A HA -0.145 4.175 4.320 0.000 0.000 0.218 84 A C 2.255 179.819 177.584 -0.032 0.000 1.181 84 A CA 2.081 54.096 52.037 -0.036 0.000 0.627 84 A CB -1.019 17.960 19.000 -0.034 0.000 0.818 84 A HN 0.322 nan 8.150 nan 0.000 0.445 85 V N -2.574 117.322 119.914 -0.030 0.000 2.667 85 V HA -0.231 3.890 4.120 0.000 0.000 0.252 85 V C 2.055 178.127 176.094 -0.036 0.000 1.065 85 V CA 2.058 64.341 62.300 -0.028 0.000 1.083 85 V CB -1.179 30.631 31.823 -0.022 0.000 0.692 85 V HN 0.587 nan 8.190 nan 0.000 0.468 86 Q N 0.490 120.266 119.800 -0.039 0.000 2.170 86 Q HA 0.063 4.404 4.340 0.000 0.000 0.203 86 Q C 1.985 177.951 176.000 -0.057 0.000 0.976 86 Q CA 1.670 57.444 55.803 -0.048 0.000 0.858 86 Q CB -0.265 28.446 28.738 -0.045 0.000 0.907 86 Q HN 0.621 nan 8.270 nan 0.000 0.433 87 L N -0.767 120.427 121.223 -0.049 0.000 2.627 87 L HA 0.164 4.504 4.340 0.000 0.000 0.232 87 L C 0.968 177.810 176.870 -0.047 0.000 1.150 87 L CA 0.364 55.175 54.840 -0.050 0.000 0.917 87 L CB -0.079 41.956 42.059 -0.040 0.000 1.104 87 L HN 0.433 nan 8.230 nan 0.000 0.445 88 G N -0.432 108.340 108.800 -0.047 0.000 2.175 88 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 88 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 88 G C 0.519 175.407 174.900 -0.019 0.000 0.982 88 G CA -0.183 44.896 45.100 -0.036 0.000 0.641 88 G HN 0.514 nan 8.290 nan 0.000 0.527 89 G N -1.228 107.560 108.800 -0.020 0.000 2.543 89 G HA2 0.635 4.595 3.960 0.000 0.000 0.290 89 G HA3 0.635 4.595 3.960 0.000 0.000 0.290 89 G C -0.298 174.596 174.900 -0.010 0.000 1.310 89 G CA 0.016 45.108 45.100 -0.013 0.000 1.025 89 G HN 0.934 nan 8.290 nan 0.000 0.502 90 V N 0.752 120.663 119.914 -0.007 0.000 2.357 90 V HA 0.565 4.685 4.120 0.000 0.000 0.284 90 V C 0.678 176.769 176.094 -0.006 0.000 1.018 90 V CA -0.825 61.473 62.300 -0.004 0.000 0.841 90 V CB 0.840 32.663 31.823 0.001 0.000 0.991 90 V HN 0.998 nan 8.190 nan 0.000 0.437 91 A N 6.646 129.462 122.820 -0.007 0.000 2.450 91 A HA 0.664 4.984 4.320 0.000 0.000 0.255 91 A C -0.385 177.199 177.584 -0.001 0.000 1.096 91 A CA -0.079 51.953 52.037 -0.008 0.000 0.778 91 A CB -0.020 18.974 19.000 -0.011 0.000 1.031 91 A HN 0.822 nan 8.150 nan 0.000 0.494 92 L N 2.950 124.174 121.223 0.002 0.000 2.298 92 L HA 0.613 4.953 4.340 0.000 0.000 0.284 92 L C 0.921 177.799 176.870 0.013 0.000 1.013 92 L CA -0.085 54.760 54.840 0.008 0.000 0.824 92 L CB 1.894 43.958 42.059 0.008 0.000 1.221 92 L HN 0.859 nan 8.230 nan 0.000 0.418 93 G N 0.660 109.469 108.800 0.015 0.000 4.908 93 G HA2 0.127 4.087 3.960 0.000 0.000 0.267 93 G HA3 0.127 4.087 3.960 0.000 0.000 0.267 93 G C 0.189 175.103 174.900 0.023 0.000 0.958 93 G CA -0.036 45.077 45.100 0.021 0.000 0.743 93 G HN 0.506 nan 8.290 nan 0.000 0.410 94 T N -2.889 111.678 114.554 0.021 0.000 2.899 94 T HA 0.374 4.725 4.350 0.000 0.000 0.284 94 T C 1.574 176.290 174.700 0.025 0.000 1.004 94 T CA 0.379 62.492 62.100 0.022 0.000 1.043 94 T CB 1.676 70.556 68.868 0.020 0.000 1.013 94 T HN -0.140 nan 8.240 nan 0.000 0.518 95 T N 1.601 116.172 114.554 0.028 0.000 2.699 95 T HA -0.168 4.183 4.350 0.000 0.000 0.268 95 T C 2.042 176.759 174.700 0.028 0.000 1.036 95 T CA 1.876 63.994 62.100 0.030 0.000 1.147 95 T CB -0.391 68.496 68.868 0.033 0.000 0.862 95 T HN 0.666 nan 8.240 nan 0.000 0.446 96 Q N 0.401 120.216 119.800 0.025 0.000 2.124 96 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 96 Q C 2.499 178.512 176.000 0.022 0.000 0.977 96 Q CA 0.904 56.721 55.803 0.022 0.000 0.850 96 Q CB -0.723 28.027 28.738 0.020 0.000 0.901 96 Q HN 0.350 nan 8.270 nan 0.000 0.429 97 V N 0.359 120.285 119.914 0.021 0.000 2.307 97 V HA -0.231 3.889 4.120 0.000 0.000 0.245 97 V C 2.025 178.132 176.094 0.023 0.000 1.045 97 V CA 1.607 63.919 62.300 0.020 0.000 1.024 97 V CB -0.486 31.348 31.823 0.019 0.000 0.651 97 V HN 0.327 nan 8.190 nan 0.000 0.449 98 I N 0.589 121.174 120.570 0.026 0.000 2.179 98 I HA -0.277 3.893 4.170 0.000 0.000 0.242 98 I C 2.515 178.649 176.117 0.028 0.000 1.088 98 I CA 1.998 63.315 61.300 0.028 0.000 1.357 98 I CB -0.620 37.398 38.000 0.031 0.000 1.051 98 I HN 0.421 nan 8.210 nan 0.000 0.409 99 N N 0.263 118.980 118.700 0.029 0.000 2.166 99 N HA -0.219 4.521 4.740 0.000 0.000 0.186 99 N C 1.995 177.520 175.510 0.026 0.000 1.019 99 N CA 1.744 54.812 53.050 0.030 0.000 0.856 99 N CB 0.074 38.580 38.487 0.031 0.000 0.993 99 N HN 0.274 nan 8.380 nan 0.000 0.426 100 S N 0.098 115.812 115.700 0.023 0.000 2.387 100 S HA 0.021 4.491 4.470 0.000 0.000 0.226 100 S C 1.518 176.130 174.600 0.019 0.000 1.026 100 S CA 0.899 59.111 58.200 0.020 0.000 0.972 100 S CB 0.084 63.295 63.200 0.018 0.000 0.814 100 S HN 0.352 nan 8.310 nan 0.000 0.477 101 K N 0.502 120.914 120.400 0.020 0.000 2.355 101 K HA 0.158 4.478 4.320 0.000 0.000 0.198 101 K C 0.456 177.069 176.600 0.021 0.000 1.039 101 K CA -0.048 56.250 56.287 0.020 0.000 1.075 101 K CB 0.451 32.962 32.500 0.019 0.000 0.870 101 K HN 0.210 nan 8.250 nan 0.000 0.540 102 T N 3.173 117.741 114.554 0.023 0.000 2.908 102 T HA 0.035 4.385 4.350 0.000 0.000 0.301 102 T C -1.564 173.148 174.700 0.020 0.000 1.019 102 T CA -1.131 60.982 62.100 0.022 0.000 1.152 102 T CB 0.688 69.571 68.868 0.024 0.000 0.966 102 T HN 0.066 nan 8.240 nan 0.000 0.540 103 P HA 0.208 nan 4.420 nan 0.000 0.255 103 P C -0.160 177.149 177.300 0.015 0.000 1.248 103 P CA 0.076 63.184 63.100 0.014 0.000 0.807 103 P CB 0.208 31.915 31.700 0.011 0.000 1.150 104 L N 0.637 121.870 121.223 0.017 0.000 2.292 104 L HA 0.351 4.691 4.340 0.000 0.000 0.284 104 L C 0.895 177.792 176.870 0.045 0.000 1.065 104 L CA -0.942 53.916 54.840 0.029 0.000 0.806 104 L CB 1.078 43.150 42.059 0.022 0.000 1.175 104 L HN -0.149 nan 8.230 nan 0.000 0.431 105 K N 2.272 122.702 120.400 0.049 0.000 2.448 105 K HA 0.028 4.348 4.320 0.000 0.000 0.278 105 K C 0.324 176.966 176.600 0.070 0.000 1.009 105 K CA -0.129 56.185 56.287 0.045 0.000 0.995 105 K CB 0.764 33.281 32.500 0.028 0.000 0.917 105 K HN 0.592 nan 8.250 nan 0.000 0.481 106 S N 3.607 119.344 115.700 0.061 0.000 2.702 106 S HA -0.160 4.310 4.470 0.000 0.000 0.314 106 S C -0.611 174.048 174.600 0.099 0.000 1.244 106 S CA -0.126 58.125 58.200 0.084 0.000 1.058 106 S CB -0.096 63.138 63.200 0.057 0.000 0.783 106 S HN 0.459 nan 8.310 nan 0.000 0.503 107 Y N 7.349 127.673 120.300 0.040 0.000 2.442 107 Y HA 0.324 4.874 4.550 0.000 0.000 0.330 107 Y C -1.590 174.336 175.900 0.044 0.000 1.129 107 Y CA -1.849 56.280 58.100 0.049 0.000 1.365 107 Y CB 0.542 39.044 38.460 0.069 0.000 1.233 107 Y HN 0.534 nan 8.280 nan 0.000 0.529 108 P HA -0.012 nan 4.420 nan 0.000 0.267 108 P C -0.039 177.238 177.300 -0.037 0.000 1.209 108 P CA 0.430 63.398 63.100 -0.220 0.000 0.763 108 P CB 0.898 32.390 31.700 -0.346 0.000 0.816 109 L N 1.999 123.240 121.223 0.030 0.000 2.592 109 L HA 0.042 4.382 4.340 0.000 0.000 0.227 109 L C 1.129 178.017 176.870 0.030 0.000 1.127 109 L CA 0.558 55.452 54.840 0.090 0.000 0.884 109 L CB -0.368 41.752 42.059 0.100 0.000 1.065 109 L HN 0.390 nan 8.230 nan 0.000 0.457 110 D N 0.411 120.785 120.400 -0.043 0.000 2.501 110 D HA 0.114 4.755 4.640 0.000 0.000 0.224 110 D C 0.408 176.593 176.300 -0.192 0.000 1.202 110 D CA -0.263 53.703 54.000 -0.057 0.000 0.829 110 D CB -0.192 40.612 40.800 0.008 0.000 1.023 110 D HN 0.332 nan 8.370 nan 0.000 0.499 111 I N -2.740 117.623 120.570 -0.345 0.000 2.577 111 I HA 0.481 4.651 4.170 0.000 0.000 0.305 111 I C 0.243 175.977 176.117 -0.638 0.000 0.986 111 I CA -0.748 60.303 61.300 -0.415 0.000 1.189 111 I CB 1.668 39.393 38.000 -0.459 0.000 1.355 111 I HN -0.225 nan 8.210 nan 0.000 0.476 112 H N 2.041 121.129 119.070 0.029 0.000 2.998 112 H HA 0.158 4.714 4.556 0.000 0.000 0.223 112 H C 0.064 175.522 175.328 0.218 0.000 0.906 112 H CA -0.208 55.964 56.048 0.207 0.000 1.014 112 H CB 0.168 30.004 29.762 0.123 0.000 1.389 112 H HN 0.709 nan 8.280 nan 0.000 0.467 113 N N 1.802 120.615 118.700 0.190 0.000 2.412 113 N HA -0.057 4.683 4.740 0.000 0.000 0.258 113 N C 1.428 177.062 175.510 0.207 0.000 1.236 113 N CA 0.084 53.228 53.050 0.157 0.000 0.882 113 N CB 1.148 39.682 38.487 0.079 0.000 1.066 113 N HN -0.158 nan 8.380 nan 0.000 0.465 114 V N 2.509 122.550 119.914 0.211 0.000 2.324 114 V HA -0.296 3.825 4.120 0.000 0.000 0.250 114 V C 2.191 178.378 176.094 0.155 0.000 1.060 114 V CA 1.683 64.110 62.300 0.212 0.000 1.042 114 V CB -0.605 31.311 31.823 0.156 0.000 0.650 114 V HN 0.757 nan 8.190 nan 0.000 0.450 115 Q N -0.606 119.252 119.800 0.097 0.000 2.124 115 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 115 Q C 2.046 178.077 176.000 0.052 0.000 0.977 115 Q CA 1.554 57.394 55.803 0.063 0.000 0.850 115 Q CB -0.523 28.239 28.738 0.040 0.000 0.901 115 Q HN 0.657 nan 8.270 nan 0.000 0.429 116 D N -0.270 120.147 120.400 0.028 0.000 2.117 116 D HA -0.121 4.520 4.640 0.000 0.000 0.198 116 D C 1.870 178.145 176.300 -0.042 0.000 0.982 116 D CA 1.094 55.066 54.000 -0.046 0.000 0.828 116 D CB -0.290 40.435 40.800 -0.126 0.000 0.967 116 D HN 0.438 nan 8.370 nan 0.000 0.464 117 H N 0.077 119.199 119.070 0.087 0.000 2.353 117 H HA 0.042 4.598 4.556 0.000 0.000 0.300 117 H C 2.256 177.670 175.328 0.144 0.000 1.090 117 H CA 0.695 56.841 56.048 0.164 0.000 1.327 117 H CB -0.052 29.817 29.762 0.177 0.000 1.383 117 H HN 0.027 nan 8.280 nan 0.000 0.508 118 L N 0.412 121.754 121.223 0.199 0.000 2.079 118 L HA -0.218 4.122 4.340 0.000 0.000 0.210 118 L C 2.167 179.100 176.870 0.105 0.000 1.081 118 L CA 1.433 56.344 54.840 0.118 0.000 0.752 118 L CB -0.239 41.859 42.059 0.066 0.000 0.896 118 L HN 0.260 nan 8.230 nan 0.000 0.433 119 K N -0.568 119.883 120.400 0.084 0.000 2.057 119 K HA -0.138 4.182 4.320 0.000 0.000 0.206 119 K C 2.093 178.743 176.600 0.083 0.000 1.050 119 K CA 0.973 57.299 56.287 0.064 0.000 0.935 119 K CB -0.032 32.486 32.500 0.030 0.000 0.715 119 K HN 0.210 nan 8.250 nan 0.000 0.439 120 E N 1.033 121.289 120.200 0.093 0.000 2.072 120 E HA -0.140 4.210 4.350 0.000 0.000 0.191 120 E C 2.141 178.914 176.600 0.287 0.000 0.985 120 E CA 0.952 57.419 56.400 0.113 0.000 0.801 120 E CB -0.152 29.522 29.700 -0.044 0.000 0.750 120 E HN 0.296 nan 8.360 nan 0.000 0.452 121 L N 0.526 121.953 121.223 0.340 0.000 2.056 121 L HA -0.134 4.206 4.340 0.000 0.000 0.207 121 L C 2.565 179.605 176.870 0.284 0.000 1.078 121 L CA 1.067 56.110 54.840 0.339 0.000 0.749 121 L CB -0.512 41.670 42.059 0.205 0.000 0.901 121 L HN 0.060 nan 8.230 nan 0.000 0.433 122 A N -0.087 122.834 122.820 0.168 0.000 1.908 122 A HA -0.248 4.072 4.320 0.000 0.000 0.218 122 A C 1.904 179.585 177.584 0.161 0.000 1.181 122 A CA 2.088 54.210 52.037 0.141 0.000 0.627 122 A CB -0.521 18.536 19.000 0.095 0.000 0.818 122 A HN 0.369 nan 8.150 nan 0.000 0.445 123 D N -0.637 119.847 120.400 0.141 0.000 2.117 123 D HA -0.100 4.541 4.640 0.000 0.000 0.198 123 D C 2.221 178.594 176.300 0.121 0.000 0.982 123 D CA 1.176 55.242 54.000 0.110 0.000 0.828 123 D CB -0.292 40.556 40.800 0.080 0.000 0.967 123 D HN 0.468 nan 8.370 nan 0.000 0.464 124 R N -0.727 119.874 120.500 0.168 0.000 2.093 124 R HA -0.048 4.292 4.340 0.000 0.000 0.224 124 R C 2.265 178.610 176.300 0.076 0.000 1.101 124 R CA 0.575 56.750 56.100 0.124 0.000 0.979 124 R CB -0.260 30.136 30.300 0.161 0.000 0.877 124 R HN 0.218 nan 8.270 nan 0.000 0.441 125 Y N 0.635 120.946 120.300 0.018 0.000 2.224 125 Y HA -0.159 4.392 4.550 0.000 0.000 0.289 125 Y C 2.423 178.306 175.900 -0.028 0.000 1.146 125 Y CA 1.287 59.377 58.100 -0.017 0.000 1.182 125 Y CB -0.352 38.123 38.460 0.025 0.000 0.983 125 Y HN 0.116 nan 8.280 nan 0.000 0.524 126 A N -0.035 122.876 122.820 0.152 0.000 1.930 126 A HA -0.143 4.177 4.320 0.000 0.000 0.217 126 A C 2.187 179.787 177.584 0.028 0.000 1.175 126 A CA 1.508 53.593 52.037 0.080 0.000 0.627 126 A CB -0.768 18.280 19.000 0.080 0.000 0.815 126 A HN 0.365 nan 8.150 nan 0.000 0.443 127 I N -0.073 120.507 120.570 0.017 0.000 2.179 127 I HA -0.193 3.977 4.170 0.000 0.000 0.242 127 I C 2.484 178.578 176.117 -0.039 0.000 1.088 127 I CA 1.370 62.666 61.300 -0.006 0.000 1.357 127 I CB -1.251 36.745 38.000 -0.005 0.000 1.051 127 I HN 0.153 nan 8.210 nan 0.000 0.409 128 V N 1.336 121.191 119.914 -0.098 0.000 2.307 128 V HA -0.220 3.900 4.120 0.000 0.000 0.245 128 V C 2.854 178.878 176.094 -0.117 0.000 1.045 128 V CA 1.730 63.930 62.300 -0.167 0.000 1.024 128 V CB -1.113 30.468 31.823 -0.403 0.000 0.651 128 V HN 0.443 nan 8.190 nan 0.000 0.449 129 A N 0.687 123.447 122.820 -0.099 0.000 1.865 129 A HA -0.250 4.070 4.320 0.000 0.000 0.217 129 A C 2.062 179.628 177.584 -0.031 0.000 1.191 129 A CA 2.244 54.245 52.037 -0.060 0.000 0.623 129 A CB -0.734 18.253 19.000 -0.022 0.000 0.826 129 A HN 0.586 nan 8.150 nan 0.000 0.444 130 N N -0.135 118.555 118.700 -0.017 0.000 2.188 130 N HA -0.130 4.610 4.740 0.000 0.000 0.184 130 N C 1.431 176.936 175.510 -0.007 0.000 1.018 130 N CA 1.644 54.689 53.050 -0.010 0.000 0.858 130 N CB -0.471 38.016 38.487 -0.001 0.000 0.989 130 N HN 0.709 nan 8.380 nan 0.000 0.426 131 D N 0.084 120.482 120.400 -0.004 0.000 2.123 131 D HA -0.054 4.586 4.640 0.000 0.000 0.200 131 D C 1.834 178.144 176.300 0.017 0.000 0.976 131 D CA 0.378 54.382 54.000 0.007 0.000 0.831 131 D CB 0.036 40.843 40.800 0.011 0.000 0.974 131 D HN -0.053 nan 8.370 nan 0.000 0.469 132 V N 0.208 120.143 119.914 0.036 0.000 2.626 132 V HA -0.108 4.012 4.120 0.000 0.000 0.252 132 V C 2.365 178.459 176.094 -0.000 0.000 1.067 132 V CA 1.626 63.955 62.300 0.050 0.000 1.081 132 V CB -0.457 31.454 31.823 0.148 0.000 0.686 132 V HN 0.178 nan 8.190 nan 0.000 0.468 133 R N -0.319 120.173 120.500 -0.014 0.000 2.092 133 R HA -0.145 4.195 4.340 0.000 0.000 0.231 133 R C 2.375 178.659 176.300 -0.026 0.000 1.119 133 R CA 1.760 57.841 56.100 -0.031 0.000 0.970 133 R CB -0.126 30.153 30.300 -0.035 0.000 0.864 133 R HN 0.478 nan 8.270 nan 0.000 0.440 134 K N -0.349 120.041 120.400 -0.017 0.000 2.103 134 K HA -0.018 4.303 4.320 0.000 0.000 0.204 134 K C 1.994 178.584 176.600 -0.016 0.000 1.052 134 K CA 1.130 57.408 56.287 -0.015 0.000 0.945 134 K CB -0.041 32.453 32.500 -0.010 0.000 0.722 134 K HN 0.160 nan 8.250 nan 0.000 0.443 135 A N 1.448 124.260 122.820 -0.014 0.000 1.972 135 A HA -0.158 4.162 4.320 0.000 0.000 0.219 135 A C 2.053 179.620 177.584 -0.029 0.000 1.169 135 A CA 1.235 53.261 52.037 -0.018 0.000 0.635 135 A CB -0.665 18.326 19.000 -0.014 0.000 0.810 135 A HN 0.187 nan 8.150 nan 0.000 0.446 136 I N -0.213 120.337 120.570 -0.034 0.000 2.151 136 I HA -0.262 3.909 4.170 0.000 0.000 0.243 136 I C 2.636 178.733 176.117 -0.033 0.000 1.080 136 I CA 1.390 62.666 61.300 -0.040 0.000 1.339 136 I CB -0.645 37.328 38.000 -0.045 0.000 1.039 136 I HN 0.388 nan 8.210 nan 0.000 0.409 137 G N -0.098 108.685 108.800 -0.029 0.000 2.509 137 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 137 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 137 G C 1.462 176.349 174.900 -0.022 0.000 1.124 137 G CA 0.442 45.527 45.100 -0.025 0.000 0.776 137 G HN 0.460 nan 8.290 nan 0.000 0.547 138 E N -0.064 120.123 120.200 -0.021 0.000 2.415 138 E HA 0.294 4.644 4.350 0.000 0.000 0.197 138 E C 1.251 177.838 176.600 -0.021 0.000 1.007 138 E CA -0.124 56.265 56.400 -0.019 0.000 0.890 138 E CB 0.425 30.115 29.700 -0.016 0.000 0.891 138 E HN 0.301 nan 8.360 nan 0.000 0.496 139 A N 1.968 124.772 122.820 -0.026 0.000 2.410 139 A HA 0.054 4.374 4.320 0.000 0.000 0.292 139 A C 0.900 178.468 177.584 -0.027 0.000 1.232 139 A CA -0.225 51.795 52.037 -0.029 0.000 0.893 139 A CB 0.208 19.186 19.000 -0.037 0.000 1.131 139 A HN -0.071 nan 8.150 nan 0.000 0.530 140 K N 1.613 121.999 120.400 -0.023 0.000 2.217 140 K HA -0.074 4.246 4.320 0.000 0.000 0.202 140 K C 0.227 176.813 176.600 -0.023 0.000 1.051 140 K CA 0.716 56.990 56.287 -0.021 0.000 0.952 140 K CB -0.298 32.191 32.500 -0.018 0.000 0.736 140 K HN 0.833 nan 8.250 nan 0.000 0.453 141 D N 1.888 122.273 120.400 -0.026 0.000 2.358 141 D HA -0.013 4.627 4.640 0.000 0.000 0.258 141 D C 0.447 176.730 176.300 -0.030 0.000 1.223 141 D CA 0.016 53.999 54.000 -0.027 0.000 0.886 141 D CB 0.689 41.471 40.800 -0.030 0.000 1.120 141 D HN -0.089 nan 8.370 nan 0.000 0.482 142 D N 3.140 123.523 120.400 -0.027 0.000 2.116 142 D HA -0.177 4.463 4.640 0.000 0.000 0.193 142 D C 1.095 177.377 176.300 -0.031 0.000 0.998 142 D CA 1.050 55.034 54.000 -0.028 0.000 0.836 142 D CB 0.039 40.824 40.800 -0.024 0.000 0.951 142 D HN 0.550 nan 8.370 nan 0.000 0.449 143 D N -0.133 120.249 120.400 -0.031 0.000 2.149 143 D HA -0.096 4.544 4.640 0.000 0.000 0.198 143 D C 2.002 178.279 176.300 -0.039 0.000 0.990 143 D CA 1.113 55.094 54.000 -0.033 0.000 0.839 143 D CB -0.431 40.349 40.800 -0.032 0.000 0.948 143 D HN 0.178 nan 8.370 nan 0.000 0.460 144 T N 0.447 114.975 114.554 -0.042 0.000 2.777 144 T HA -0.057 4.293 4.350 0.000 0.000 0.266 144 T C 2.009 176.676 174.700 -0.055 0.000 1.040 144 T CA 1.323 63.392 62.100 -0.051 0.000 1.141 144 T CB -0.240 68.598 68.868 -0.050 0.000 0.868 144 T HN 0.184 nan 8.240 nan 0.000 0.444 145 A N 1.537 124.329 122.820 -0.047 0.000 1.940 145 A HA -0.174 4.147 4.320 0.000 0.000 0.219 145 A C 2.056 179.609 177.584 -0.052 0.000 1.176 145 A CA 2.169 54.177 52.037 -0.048 0.000 0.631 145 A CB -0.818 18.158 19.000 -0.039 0.000 0.814 145 A HN 0.548 nan 8.150 nan 0.000 0.446 146 D N -0.284 120.088 120.400 -0.046 0.000 2.097 146 D HA -0.120 4.520 4.640 0.000 0.000 0.195 146 D C 1.719 177.990 176.300 -0.049 0.000 0.989 146 D CA 1.440 55.414 54.000 -0.043 0.000 0.827 146 D CB -0.216 40.565 40.800 -0.033 0.000 0.966 146 D HN 0.471 nan 8.370 nan 0.000 0.456 147 I N 0.099 120.637 120.570 -0.052 0.000 2.163 147 I HA -0.263 3.907 4.170 0.000 0.000 0.243 147 I C 2.300 178.358 176.117 -0.099 0.000 1.085 147 I CA 0.830 62.096 61.300 -0.057 0.000 1.347 147 I CB -0.232 37.728 38.000 -0.066 0.000 1.044 147 I HN 0.150 nan 8.210 nan 0.000 0.408 148 L N -0.242 120.913 121.223 -0.112 0.000 2.131 148 L HA -0.180 4.160 4.340 0.000 0.000 0.210 148 L C 2.536 179.329 176.870 -0.127 0.000 1.092 148 L CA 1.288 56.046 54.840 -0.137 0.000 0.759 148 L CB -0.932 41.065 42.059 -0.104 0.000 0.903 148 L HN 0.260 nan 8.230 nan 0.000 0.435 149 T N -0.103 114.392 114.554 -0.098 0.000 2.777 149 T HA -0.114 4.236 4.350 0.000 0.000 0.266 149 T C 2.075 176.707 174.700 -0.113 0.000 1.040 149 T CA 1.231 63.276 62.100 -0.093 0.000 1.141 149 T CB -0.157 68.671 68.868 -0.067 0.000 0.868 149 T HN 0.439 nan 8.240 nan 0.000 0.444 150 A N 1.549 124.309 122.820 -0.099 0.000 1.877 150 A HA 0.155 4.475 4.320 0.000 0.000 0.216 150 A C 2.648 180.083 177.584 -0.248 0.000 1.186 150 A CA 1.833 53.827 52.037 -0.071 0.000 0.620 150 A CB -1.142 17.885 19.000 0.045 0.000 0.822 150 A HN 0.497 nan 8.150 nan 0.000 0.443 151 A N -0.833 121.715 122.820 -0.454 0.000 1.902 151 A HA -0.111 4.209 4.320 0.000 0.000 0.217 151 A C 2.502 179.844 177.584 -0.402 0.000 1.181 151 A CA 2.223 53.756 52.037 -0.840 0.000 0.623 151 A CB -0.999 17.644 19.000 -0.596 0.000 0.818 151 A HN 0.596 nan 8.150 nan 0.000 0.443 152 S N -0.641 114.923 115.700 -0.228 0.000 2.368 152 S HA -0.186 4.284 4.470 0.000 0.000 0.225 152 S C 2.169 176.645 174.600 -0.206 0.000 1.030 152 S CA 1.464 59.568 58.200 -0.160 0.000 0.999 152 S CB -0.349 62.785 63.200 -0.109 0.000 0.844 152 S HN 0.609 nan 8.310 nan 0.000 0.459 153 R N 0.456 120.830 120.500 -0.209 0.000 2.096 153 R HA -0.053 4.287 4.340 0.000 0.000 0.235 153 R C 1.931 178.043 176.300 -0.314 0.000 1.127 153 R CA 1.630 57.607 56.100 -0.206 0.000 0.968 153 R CB -0.352 29.860 30.300 -0.147 0.000 0.861 153 R HN 0.408 nan 8.270 nan 0.000 0.440 154 D N 0.273 120.420 120.400 -0.421 0.000 2.103 154 D HA -0.090 4.551 4.640 0.000 0.000 0.199 154 D C 1.900 177.488 176.300 -1.188 0.000 0.978 154 D CA 0.724 54.236 54.000 -0.813 0.000 0.829 154 D CB -0.036 40.379 40.800 -0.641 0.000 0.981 154 D HN 0.011 nan 8.370 nan 0.000 0.464 155 L N 1.073 121.893 121.223 -0.671 0.000 2.042 155 L HA -0.180 4.160 4.340 0.000 0.000 0.210 155 L C 1.633 178.360 176.870 -0.239 0.000 1.076 155 L CA 1.666 56.268 54.840 -0.397 0.000 0.749 155 L CB -0.809 41.117 42.059 -0.221 0.000 0.893 155 L HN 0.025 nan 8.230 nan 0.000 0.432 156 D N -0.646 119.619 120.400 -0.225 0.000 2.149 156 D HA -0.166 4.474 4.640 0.000 0.000 0.201 156 D C 2.170 178.425 176.300 -0.076 0.000 0.972 156 D CA 0.833 54.765 54.000 -0.113 0.000 0.835 156 D CB 0.075 40.805 40.800 -0.117 0.000 0.966 156 D HN 0.232 nan 8.370 nan 0.000 0.476 157 K N -0.154 120.124 120.400 -0.204 0.000 2.026 157 K HA -0.128 4.192 4.320 0.000 0.000 0.208 157 K C 1.862 178.421 176.600 -0.070 0.000 1.048 157 K CA 0.873 57.096 56.287 -0.106 0.000 0.929 157 K CB -0.093 32.252 32.500 -0.259 0.000 0.713 157 K HN -0.031 nan 8.250 nan 0.000 0.439 158 F N 1.359 121.073 119.950 -0.393 0.000 2.134 158 F HA -0.168 4.359 4.527 0.000 0.000 0.299 158 F C 2.237 177.867 175.800 -0.283 0.000 1.097 158 F CA 0.566 58.141 58.000 -0.708 0.000 1.264 158 F CB -1.257 37.164 39.000 -0.965 0.000 1.001 158 F HN 0.090 nan 8.300 nan 0.000 0.479 159 L N -0.407 120.878 121.223 0.103 0.000 2.042 159 L HA -0.207 4.134 4.340 0.000 0.000 0.210 159 L C 2.267 179.256 176.870 0.199 0.000 1.076 159 L CA 1.759 56.677 54.840 0.130 0.000 0.749 159 L CB -1.229 40.919 42.059 0.147 0.000 0.893 159 L HN 0.300 nan 8.230 nan 0.000 0.432 160 W N -0.301 121.025 121.300 0.045 0.000 2.355 160 W HA -0.255 4.406 4.660 0.000 0.000 0.309 160 W C 2.231 178.908 176.519 0.263 0.000 1.206 160 W CA 1.601 59.009 57.345 0.104 0.000 1.284 160 W CB -0.775 28.716 29.460 0.051 0.000 1.145 160 W HN 0.165 nan 8.180 nan 0.000 0.502 161 F N 0.720 120.559 119.950 -0.185 0.000 2.126 161 F HA -0.211 4.316 4.527 0.000 0.000 0.299 161 F C 2.381 178.097 175.800 -0.141 0.000 1.096 161 F CA 1.441 59.262 58.000 -0.298 0.000 1.255 161 F CB -1.442 37.585 39.000 0.046 0.000 0.997 161 F HN -0.077 nan 8.300 nan 0.000 0.479 162 I N -0.237 120.436 120.570 0.170 0.000 2.142 162 I HA -0.287 3.883 4.170 0.000 0.000 0.240 162 I C 2.282 178.414 176.117 0.024 0.000 1.078 162 I CA 1.436 62.768 61.300 0.055 0.000 1.343 162 I CB -0.495 37.494 38.000 -0.019 0.000 1.046 162 I HN 0.118 nan 8.210 nan 0.000 0.405 163 E N -0.019 120.215 120.200 0.056 0.000 2.110 163 E HA -0.236 4.114 4.350 0.000 0.000 0.193 163 E C 2.266 178.882 176.600 0.027 0.000 0.988 163 E CA 1.459 57.896 56.400 0.062 0.000 0.804 163 E CB -0.192 29.579 29.700 0.118 0.000 0.745 163 E HN 0.542 nan 8.360 nan 0.000 0.458 164 C N 1.321 120.602 119.300 -0.032 0.000 2.437 164 C HA -0.025 4.436 4.460 0.000 0.000 0.283 164 C C 1.950 176.886 174.990 -0.090 0.000 1.424 164 C CA 0.243 59.211 59.018 -0.083 0.000 1.782 164 C CB -0.976 26.610 27.740 -0.256 0.000 1.833 164 C HN 0.399 nan 8.230 nan 0.000 0.532 165 N N 0.575 119.222 118.700 -0.088 0.000 2.353 165 N HA 0.198 4.938 4.740 0.000 0.000 0.185 165 N C 0.197 175.687 175.510 -0.033 0.000 1.098 165 N CA 0.372 53.373 53.050 -0.081 0.000 0.872 165 N CB 0.187 38.612 38.487 -0.103 0.000 0.970 165 N HN 0.509 nan 8.380 nan 0.000 0.467 166 I N 1.849 122.413 120.570 -0.010 0.000 2.416 166 I HA 0.029 4.200 4.170 0.000 0.000 0.288 166 I C 0.956 177.078 176.117 0.009 0.000 1.051 166 I CA -0.185 61.121 61.300 0.009 0.000 1.375 166 I CB 0.846 38.860 38.000 0.024 0.000 1.407 166 I HN -0.092 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.206 120.200 0.009 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.406 56.400 0.009 0.000 0.976 167 E CB 0.000 29.706 29.700 0.009 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440