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 2c9b_1_A DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.296 176.300 -0.006 0.000 2.045 14 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 14 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 15 A N -0.026 122.788 122.820 -0.009 0.000 2.860 15 A HA -0.201 4.120 4.320 0.001 0.000 0.267 15 A C 1.024 178.605 177.584 -0.004 0.000 1.421 15 A CA 2.126 54.159 52.037 -0.007 0.000 0.831 15 A CB -2.709 16.288 19.000 -0.005 0.000 1.041 15 A HN 0.762 nan 8.150 nan 0.000 0.623 16 S N -1.889 113.809 115.700 -0.005 0.000 2.556 16 S HA 0.382 4.852 4.470 0.001 0.000 0.216 16 S C 1.573 176.172 174.600 -0.002 0.000 0.970 16 S CA 1.071 59.270 58.200 -0.001 0.000 0.912 16 S CB 0.092 63.291 63.200 -0.002 0.000 0.790 16 S HN 1.635 nan 8.310 nan 0.000 0.504 17 G N 1.237 110.034 108.800 -0.006 0.000 2.712 17 G HA2 0.264 4.224 3.960 0.001 0.000 0.212 17 G HA3 0.264 4.224 3.960 0.001 0.000 0.212 17 G C 0.312 175.210 174.900 -0.004 0.000 1.142 17 G CA -0.001 45.094 45.100 -0.008 0.000 0.789 17 G HN 0.425 nan 8.290 nan 0.000 0.535 18 V N 1.861 121.777 119.914 0.003 0.000 2.530 18 V HA 0.289 4.409 4.120 0.001 0.000 0.282 18 V C 0.243 176.354 176.094 0.028 0.000 1.048 18 V CA -0.744 61.563 62.300 0.013 0.000 0.997 18 V CB 0.889 32.721 31.823 0.014 0.000 0.987 18 V HN 0.433 nan 8.190 nan 0.000 0.477 19 R N 4.438 124.961 120.500 0.039 0.000 2.229 19 R HA 0.719 5.059 4.340 0.001 0.000 0.328 19 R C -1.062 175.348 176.300 0.182 0.000 1.009 19 R CA -0.715 55.434 56.100 0.083 0.000 0.864 19 R CB 1.056 31.361 30.300 0.008 0.000 1.085 19 R HN 0.502 nan 8.270 nan 0.000 0.453 20 L N 2.169 123.501 121.223 0.182 0.000 2.346 20 L HA 0.726 5.067 4.340 0.001 0.000 0.274 20 L C -1.056 175.822 176.870 0.013 0.000 1.007 20 L CA -0.522 54.377 54.840 0.099 0.000 0.818 20 L CB 1.998 44.082 42.059 0.041 0.000 1.284 20 L HN 0.918 nan 8.230 nan 0.000 0.424 21 A N 5.815 128.538 122.820 -0.162 0.000 2.371 21 A HA 0.841 5.162 4.320 0.001 0.000 0.311 21 A C -1.152 176.337 177.584 -0.159 0.000 1.068 21 A CA -0.453 51.389 52.037 -0.325 0.000 0.744 21 A CB 0.905 19.464 19.000 -0.735 0.000 1.239 21 A HN 0.633 nan 8.150 nan 0.000 0.435 22 I N 2.137 122.639 120.570 -0.114 0.000 2.436 22 I HA 0.479 4.649 4.170 0.001 0.000 0.289 22 I C -0.715 175.370 176.117 -0.053 0.000 1.010 22 I CA -0.974 60.288 61.300 -0.063 0.000 1.098 22 I CB 1.957 39.936 38.000 -0.035 0.000 1.266 22 I HN 0.378 nan 8.210 nan 0.000 0.434 23 V N 6.222 126.112 119.914 -0.040 0.000 2.409 23 V HA 0.875 4.995 4.120 0.001 0.000 0.291 23 V C -0.465 175.626 176.094 -0.005 0.000 1.020 23 V CA -0.086 62.200 62.300 -0.023 0.000 0.848 23 V CB 1.453 33.261 31.823 -0.025 0.000 0.990 23 V HN 0.833 nan 8.190 nan 0.000 0.430 24 A N 5.115 127.939 122.820 0.007 0.000 2.356 24 A HA 0.848 5.168 4.320 0.001 0.000 0.310 24 A C 0.077 177.683 177.584 0.038 0.000 1.075 24 A CA -0.109 51.941 52.037 0.022 0.000 0.746 24 A CB 1.683 20.697 19.000 0.023 0.000 1.221 24 A HN 1.367 nan 8.150 nan 0.000 0.443 25 S N 1.420 117.153 115.700 0.055 0.000 2.634 25 S HA 0.427 4.897 4.470 0.001 0.000 0.261 25 S C 0.729 175.392 174.600 0.105 0.000 1.271 25 S CA 0.282 58.532 58.200 0.083 0.000 0.985 25 S CB 1.178 64.437 63.200 0.098 0.000 0.968 25 S HN 0.656 nan 8.310 nan 0.000 0.568 26 S N -1.229 114.551 115.700 0.133 0.000 2.514 26 S HA 0.157 4.627 4.470 0.001 0.000 0.223 26 S C 0.220 174.899 174.600 0.132 0.000 1.046 26 S CA -0.602 57.660 58.200 0.105 0.000 0.914 26 S CB -0.195 63.040 63.200 0.059 0.000 0.807 26 S HN 0.740 nan 8.310 nan 0.000 0.497 27 W N 5.396 126.692 121.300 -0.007 0.000 2.476 27 W HA -0.042 4.624 4.660 0.009 0.000 0.338 27 W C -0.339 176.184 176.519 0.006 0.000 1.328 27 W CA 1.327 58.635 57.345 -0.062 0.000 1.300 27 W CB -0.514 28.917 29.460 -0.049 0.000 1.252 27 W HN 0.464 nan 8.180 nan 0.000 0.568 28 H N 2.257 121.352 119.070 0.043 0.000 3.905 28 H HA -0.137 4.419 4.556 -0.001 0.000 0.316 28 H C 0.988 176.333 175.328 0.028 0.000 0.831 28 H CA 0.798 56.876 56.048 0.050 0.000 0.929 28 H CB -1.345 28.500 29.762 0.139 0.000 1.374 28 H HN 0.666 nan 8.280 nan 0.000 0.337 29 G N 3.429 112.274 108.800 0.075 0.000 2.464 29 G HA2 -0.205 3.756 3.960 0.001 0.000 0.214 29 G HA3 -0.205 3.756 3.960 0.001 0.000 0.214 29 G C 1.584 176.515 174.900 0.052 0.000 1.218 29 G CA 0.864 45.987 45.100 0.039 0.000 0.794 29 G HN 0.479 nan 8.290 nan 0.000 0.542 30 K N -0.053 120.377 120.400 0.051 0.000 2.044 30 K HA -0.083 4.237 4.320 0.001 0.000 0.210 30 K C 2.484 179.108 176.600 0.040 0.000 1.049 30 K CA 1.504 57.813 56.287 0.037 0.000 0.927 30 K CB -0.303 32.215 32.500 0.031 0.000 0.713 30 K HN 0.370 nan 8.250 nan 0.000 0.443 31 I N 0.317 120.920 120.570 0.055 0.000 2.286 31 I HA -0.293 3.878 4.170 0.001 0.000 0.245 31 I C 2.443 178.589 176.117 0.048 0.000 1.104 31 I CA 0.708 62.032 61.300 0.041 0.000 1.397 31 I CB -0.452 37.564 38.000 0.026 0.000 1.072 31 I HN 0.243 nan 8.210 nan 0.000 0.417 32 C N 1.015 120.358 119.300 0.072 0.000 2.413 32 C HA -0.181 4.279 4.460 0.001 0.000 0.276 32 C C 2.425 177.440 174.990 0.041 0.000 1.248 32 C CA 1.050 60.107 59.018 0.064 0.000 1.742 32 C CB -1.056 26.734 27.740 0.084 0.000 2.017 32 C HN 0.513 nan 8.230 nan 0.000 0.481 33 D N 0.740 121.162 120.400 0.036 0.000 2.178 33 D HA -0.040 4.601 4.640 0.001 0.000 0.202 33 D C 2.236 178.548 176.300 0.019 0.000 0.974 33 D CA 1.464 55.478 54.000 0.024 0.000 0.841 33 D CB -0.354 40.459 40.800 0.020 0.000 0.953 33 D HN 0.495 nan 8.370 nan 0.000 0.478 34 A N -0.002 122.829 122.820 0.020 0.000 1.930 34 A HA -0.063 4.257 4.320 0.001 0.000 0.217 34 A C 2.202 179.794 177.584 0.013 0.000 1.175 34 A CA 0.745 52.791 52.037 0.014 0.000 0.627 34 A CB -0.588 18.420 19.000 0.013 0.000 0.815 34 A HN 0.201 nan 8.150 nan 0.000 0.443 35 L N -1.153 120.080 121.223 0.017 0.000 2.056 35 L HA -0.119 4.222 4.340 0.001 0.000 0.207 35 L C 2.469 179.347 176.870 0.012 0.000 1.078 35 L CA 0.969 55.818 54.840 0.015 0.000 0.749 35 L CB -0.381 41.690 42.059 0.020 0.000 0.901 35 L HN 0.451 nan 8.230 nan 0.000 0.433 36 L N 0.016 121.248 121.223 0.014 0.000 2.141 36 L HA -0.221 4.119 4.340 0.001 0.000 0.209 36 L C 1.954 178.828 176.870 0.008 0.000 1.094 36 L CA 1.835 56.681 54.840 0.010 0.000 0.763 36 L CB -0.556 41.510 42.059 0.012 0.000 0.908 36 L HN 0.234 nan 8.230 nan 0.000 0.437 37 D N -0.919 119.486 120.400 0.008 0.000 2.084 37 D HA -0.139 4.501 4.640 0.001 0.000 0.194 37 D C 2.189 178.492 176.300 0.005 0.000 0.990 37 D CA 1.497 55.501 54.000 0.007 0.000 0.826 37 D CB -0.453 40.352 40.800 0.007 0.000 0.971 37 D HN 0.370 nan 8.370 nan 0.000 0.453 38 G N 0.035 108.838 108.800 0.005 0.000 2.422 38 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 38 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 38 G C 1.707 176.609 174.900 0.003 0.000 1.146 38 G CA 1.232 46.335 45.100 0.004 0.000 0.769 38 G HN 0.441 nan 8.290 nan 0.000 0.547 39 A N 0.745 123.567 122.820 0.003 0.000 1.877 39 A HA -0.019 4.301 4.320 0.001 0.000 0.216 39 A C 2.437 180.022 177.584 0.002 0.000 1.186 39 A CA 1.632 53.671 52.037 0.002 0.000 0.620 39 A CB -0.407 18.594 19.000 0.001 0.000 0.822 39 A HN 0.345 nan 8.150 nan 0.000 0.443 40 R N -0.467 120.035 120.500 0.003 0.000 2.092 40 R HA -0.083 4.257 4.340 0.001 0.000 0.231 40 R C 2.089 178.391 176.300 0.004 0.000 1.119 40 R CA 1.276 57.378 56.100 0.004 0.000 0.970 40 R CB -0.178 30.125 30.300 0.004 0.000 0.864 40 R HN 0.391 nan 8.270 nan 0.000 0.440 41 K N 0.324 120.726 120.400 0.004 0.000 2.026 41 K HA -0.094 4.226 4.320 0.001 0.000 0.208 41 K C 2.135 178.737 176.600 0.003 0.000 1.048 41 K CA 1.090 57.379 56.287 0.003 0.000 0.929 41 K CB -0.446 32.056 32.500 0.003 0.000 0.713 41 K HN 0.059 nan 8.250 nan 0.000 0.439 42 V N 1.732 121.648 119.914 0.003 0.000 2.343 42 V HA -0.233 3.887 4.120 0.001 0.000 0.247 42 V C 2.530 178.626 176.094 0.004 0.000 1.051 42 V CA 1.923 64.225 62.300 0.003 0.000 1.036 42 V CB -0.767 31.058 31.823 0.002 0.000 0.654 42 V HN 0.309 nan 8.190 nan 0.000 0.451 43 A N 0.033 122.856 122.820 0.004 0.000 1.883 43 A HA -0.155 4.166 4.320 0.001 0.000 0.217 43 A C 2.417 180.004 177.584 0.007 0.000 1.186 43 A CA 2.227 54.267 52.037 0.006 0.000 0.624 43 A CB -0.849 18.156 19.000 0.007 0.000 0.822 43 A HN 0.580 nan 8.150 nan 0.000 0.444 44 A N -0.684 122.140 122.820 0.006 0.000 1.930 44 A HA 0.153 4.474 4.320 0.001 0.000 0.217 44 A C 2.344 179.931 177.584 0.004 0.000 1.175 44 A CA 1.798 53.838 52.037 0.006 0.000 0.627 44 A CB -1.237 17.766 19.000 0.005 0.000 0.815 44 A HN 0.762 nan 8.150 nan 0.000 0.443 45 G N -1.719 107.083 108.800 0.004 0.000 2.484 45 G HA2 -0.133 3.827 3.960 0.001 0.000 0.218 45 G HA3 -0.133 3.827 3.960 0.001 0.000 0.218 45 G C 1.227 176.129 174.900 0.002 0.000 1.130 45 G CA 1.208 46.309 45.100 0.003 0.000 0.784 45 G HN 0.503 nan 8.290 nan 0.000 0.543 46 C N 0.183 119.484 119.300 0.003 0.000 2.697 46 C HA 0.518 4.979 4.460 0.001 0.000 0.267 46 C C 2.109 177.101 174.990 0.003 0.000 1.278 46 C CA 0.321 59.340 59.018 0.002 0.000 1.708 46 C CB -0.780 26.961 27.740 0.003 0.000 1.860 46 C HN 0.751 nan 8.230 nan 0.000 0.589 47 G N -0.204 108.598 108.800 0.003 0.000 2.201 47 G HA2 -0.160 3.800 3.960 0.001 0.000 0.212 47 G HA3 -0.160 3.800 3.960 0.001 0.000 0.212 47 G C -0.257 174.646 174.900 0.006 0.000 0.994 47 G CA -0.422 44.680 45.100 0.003 0.000 0.644 47 G HN 0.275 nan 8.290 nan 0.000 0.508 48 L N 2.323 123.551 121.223 0.008 0.000 2.287 48 L HA 0.499 4.840 4.340 0.001 0.000 0.280 48 L C 0.954 177.831 176.870 0.012 0.000 1.055 48 L CA -0.306 54.541 54.840 0.012 0.000 0.863 48 L CB 0.713 42.782 42.059 0.016 0.000 1.245 48 L HN 0.112 nan 8.230 nan 0.000 0.432 49 D N 0.453 120.860 120.400 0.012 0.000 2.091 49 D HA -0.082 4.559 4.640 0.001 0.000 0.199 49 D C 0.410 176.717 176.300 0.013 0.000 0.980 49 D CA 1.428 55.434 54.000 0.010 0.000 0.831 49 D CB 0.368 41.173 40.800 0.009 0.000 0.987 49 D HN 0.360 nan 8.370 nan 0.000 0.460 50 D N 0.429 120.839 120.400 0.017 0.000 2.432 50 D HA 0.173 4.814 4.640 0.001 0.000 0.265 50 D C -2.315 174.002 176.300 0.030 0.000 1.160 50 D CA -1.368 52.644 54.000 0.020 0.000 0.911 50 D CB 1.129 41.941 40.800 0.019 0.000 1.052 50 D HN 0.049 nan 8.370 nan 0.000 0.508 51 P HA 0.229 nan 4.420 nan 0.000 0.276 51 P C -0.367 176.952 177.300 0.031 0.000 1.261 51 P CA -0.385 62.737 63.100 0.036 0.000 0.800 51 P CB 0.801 32.512 31.700 0.017 0.000 1.066 52 T N 0.570 115.143 114.554 0.031 0.000 2.738 52 T HA 0.262 4.612 4.350 0.001 0.000 0.294 52 T C 0.178 174.852 174.700 -0.043 0.000 0.914 52 T CA -0.243 61.863 62.100 0.009 0.000 1.052 52 T CB -0.160 68.720 68.868 0.020 0.000 0.897 52 T HN 0.108 nan 8.240 nan 0.000 0.522 53 V N 5.026 124.930 119.914 -0.016 0.000 2.370 53 V HA 0.486 4.606 4.120 0.001 0.000 0.283 53 V C -0.006 176.080 176.094 -0.013 0.000 1.023 53 V CA -0.675 61.613 62.300 -0.019 0.000 0.857 53 V CB 1.600 33.420 31.823 -0.006 0.000 0.985 53 V HN 0.636 nan 8.190 nan 0.000 0.443 54 V N 5.742 125.645 119.914 -0.018 0.000 2.656 54 V HA 0.629 4.749 4.120 0.001 0.000 0.307 54 V C -0.333 175.761 176.094 -0.000 0.000 1.051 54 V CA -0.926 61.369 62.300 -0.008 0.000 0.893 54 V CB 2.348 34.163 31.823 -0.013 0.000 0.999 54 V HN 0.751 nan 8.190 nan 0.000 0.426 55 R N 2.819 123.324 120.500 0.008 0.000 2.407 55 R HA 0.763 5.103 4.340 0.001 0.000 0.303 55 R C -0.558 175.756 176.300 0.023 0.000 0.981 55 R CA -0.401 55.709 56.100 0.017 0.000 0.905 55 R CB 1.829 32.140 30.300 0.018 0.000 1.099 55 R HN 0.650 nan 8.270 nan 0.000 0.459 56 V N -0.465 119.468 119.914 0.033 0.000 3.113 56 V HA 0.425 4.545 4.120 0.001 0.000 0.316 56 V C 0.907 177.041 176.094 0.066 0.000 1.125 56 V CA -0.942 61.384 62.300 0.042 0.000 1.026 56 V CB 1.517 33.361 31.823 0.036 0.000 1.080 56 V HN 0.449 nan 8.190 nan 0.000 0.444 57 L N 1.432 122.704 121.223 0.081 0.000 2.034 57 L HA 0.529 4.869 4.340 0.001 0.000 0.203 57 L C 1.333 178.327 176.870 0.205 0.000 1.074 57 L CA 2.426 57.342 54.840 0.127 0.000 0.748 57 L CB -0.573 41.561 42.059 0.125 0.000 0.905 57 L HN 1.058 nan 8.230 nan 0.000 0.439 58 G N -3.482 105.412 108.800 0.157 0.000 2.600 58 G HA2 0.494 4.454 3.960 0.001 0.000 0.303 58 G HA3 0.494 4.454 3.960 0.001 0.000 0.303 58 G C 0.340 175.256 174.900 0.026 0.000 1.253 58 G CA 0.022 45.190 45.100 0.113 0.000 0.974 58 G HN 0.208 nan 8.290 nan 0.000 0.483 59 A N -0.186 122.609 122.820 -0.042 0.000 2.015 59 A HA 0.051 4.372 4.320 0.001 0.000 0.219 59 A C 2.141 179.698 177.584 -0.045 0.000 1.163 59 A CA 1.004 53.014 52.037 -0.045 0.000 0.646 59 A CB -0.409 18.541 19.000 -0.084 0.000 0.806 59 A HN 0.566 nan 8.150 nan 0.000 0.448 60 I N -0.710 119.828 120.570 -0.053 0.000 2.493 60 I HA -0.176 3.994 4.170 0.001 0.000 0.254 60 I C 1.839 177.949 176.117 -0.012 0.000 1.160 60 I CA 1.139 62.419 61.300 -0.033 0.000 1.445 60 I CB -0.202 37.781 38.000 -0.029 0.000 1.086 60 I HN 0.263 nan 8.210 nan 0.000 0.433 61 E N 0.562 120.762 120.200 -0.000 0.000 2.502 61 E HA 0.023 4.374 4.350 0.001 0.000 0.194 61 E C 1.954 178.558 176.600 0.007 0.000 1.062 61 E CA 0.309 56.715 56.400 0.010 0.000 0.867 61 E CB 0.029 29.743 29.700 0.024 0.000 0.888 61 E HN 0.458 nan 8.360 nan 0.000 0.510 62 I N 1.066 121.637 120.570 0.001 0.000 2.163 62 I HA -0.168 4.002 4.170 0.001 0.000 0.240 62 I C -0.780 175.334 176.117 -0.005 0.000 1.081 62 I CA 0.903 62.202 61.300 -0.001 0.000 1.353 62 I CB -1.239 36.758 38.000 -0.005 0.000 1.054 62 I HN 0.088 nan 8.210 nan 0.000 0.407 63 P HA -0.205 nan 4.420 nan 0.000 0.216 63 P C 1.989 179.287 177.300 -0.002 0.000 1.157 63 P CA 1.352 64.448 63.100 -0.007 0.000 0.880 63 P CB -0.026 31.669 31.700 -0.008 0.000 0.791 64 V N -0.767 119.147 119.914 0.000 0.000 2.626 64 V HA -0.144 3.977 4.120 0.001 0.000 0.252 64 V C 2.087 178.184 176.094 0.005 0.000 1.067 64 V CA 1.557 63.859 62.300 0.003 0.000 1.081 64 V CB -0.632 31.194 31.823 0.005 0.000 0.686 64 V HN -0.090 nan 8.190 nan 0.000 0.468 65 V N 0.084 119.999 119.914 0.003 0.000 2.535 65 V HA -0.023 4.097 4.120 0.001 0.000 0.246 65 V C 2.698 178.789 176.094 -0.005 0.000 1.045 65 V CA 1.474 63.774 62.300 0.001 0.000 1.058 65 V CB -0.808 31.015 31.823 0.000 0.000 0.689 65 V HN 0.573 nan 8.190 nan 0.000 0.461 66 A N -0.642 122.173 122.820 -0.008 0.000 1.972 66 A HA -0.288 4.033 4.320 0.001 0.000 0.219 66 A C 2.227 179.811 177.584 -0.001 0.000 1.169 66 A CA 1.970 53.999 52.037 -0.013 0.000 0.635 66 A CB -0.476 18.516 19.000 -0.013 0.000 0.810 66 A HN 0.576 nan 8.150 nan 0.000 0.446 67 Q N -0.880 118.923 119.800 0.005 0.000 2.119 67 Q HA -0.226 4.114 4.340 0.001 0.000 0.201 67 Q C 2.001 178.013 176.000 0.020 0.000 0.972 67 Q CA 1.764 57.574 55.803 0.011 0.000 0.847 67 Q CB -0.055 28.689 28.738 0.009 0.000 0.903 67 Q HN 0.699 nan 8.270 nan 0.000 0.433 68 E N 0.278 120.490 120.200 0.020 0.000 2.072 68 E HA -0.108 4.243 4.350 0.001 0.000 0.190 68 E C 1.831 178.463 176.600 0.054 0.000 0.982 68 E CA 0.895 57.313 56.400 0.031 0.000 0.803 68 E CB -0.178 29.537 29.700 0.025 0.000 0.755 68 E HN 0.400 nan 8.360 nan 0.000 0.453 69 L N -0.068 121.180 121.223 0.042 0.000 2.201 69 L HA 0.009 4.350 4.340 0.001 0.000 0.212 69 L C 2.293 179.257 176.870 0.157 0.000 1.105 69 L CA 0.835 55.713 54.840 0.065 0.000 0.775 69 L CB -0.402 41.601 42.059 -0.094 0.000 0.913 69 L HN 0.175 nan 8.230 nan 0.000 0.440 70 A N -0.005 122.866 122.820 0.085 0.000 2.168 70 A HA -0.096 4.224 4.320 0.001 0.000 0.215 70 A C 2.268 179.903 177.584 0.085 0.000 1.152 70 A CA 0.747 52.835 52.037 0.085 0.000 0.716 70 A CB -0.366 18.660 19.000 0.043 0.000 0.794 70 A HN 0.342 nan 8.150 nan 0.000 0.465 71 R N -0.090 120.459 120.500 0.083 0.000 2.236 71 R HA -0.041 4.299 4.340 0.001 0.000 0.208 71 R C 0.338 176.655 176.300 0.027 0.000 1.036 71 R CA 1.322 57.451 56.100 0.048 0.000 1.001 71 R CB -0.250 30.073 30.300 0.038 0.000 0.896 71 R HN 0.934 nan 8.270 nan 0.000 0.464 72 N N -0.909 117.810 118.700 0.033 0.000 2.595 72 N HA 0.083 4.824 4.740 0.001 0.000 0.291 72 N C -1.159 174.141 175.510 -0.350 0.000 1.706 72 N CA -0.450 52.531 53.050 -0.115 0.000 0.867 72 N CB 0.405 38.804 38.487 -0.147 0.000 1.414 72 N HN 0.012 nan 8.380 nan 0.000 0.492 73 H N -0.884 118.188 119.070 0.003 0.000 2.961 73 H HA 0.300 4.857 4.556 0.001 0.000 0.371 73 H C -0.461 174.868 175.328 0.002 0.000 1.190 73 H CA -0.830 55.219 56.048 0.002 0.000 1.138 73 H CB 1.763 31.527 29.762 0.003 0.000 1.816 73 H HN 0.064 nan 8.280 nan 0.000 0.551 74 D N 0.559 121.030 120.400 0.119 0.000 2.333 74 D HA 0.269 4.909 4.640 0.001 0.000 0.208 74 D C 0.090 176.425 176.300 0.059 0.000 0.984 74 D CA 0.623 54.661 54.000 0.064 0.000 0.873 74 D CB 0.716 41.539 40.800 0.037 0.000 0.935 74 D HN 0.491 nan 8.370 nan 0.000 0.521 75 A N 0.141 123.006 122.820 0.075 0.000 2.566 75 A HA 0.558 4.878 4.320 0.001 0.000 0.297 75 A C -1.345 176.248 177.584 0.015 0.000 1.059 75 A CA -0.587 51.473 52.037 0.038 0.000 0.691 75 A CB 1.668 20.683 19.000 0.025 0.000 1.282 75 A HN -0.106 nan 8.150 nan 0.000 0.401 76 V N 1.288 121.198 119.914 -0.006 0.000 2.709 76 V HA 0.615 4.735 4.120 0.001 0.000 0.308 76 V C -0.589 175.488 176.094 -0.028 0.000 1.062 76 V CA -0.671 61.606 62.300 -0.038 0.000 0.901 76 V CB 1.788 33.585 31.823 -0.044 0.000 1.003 76 V HN 0.764 nan 8.190 nan 0.000 0.425 77 V N 3.405 123.298 119.914 -0.035 0.000 2.384 77 V HA 0.780 4.900 4.120 0.001 0.000 0.287 77 V C 0.361 176.442 176.094 -0.022 0.000 1.020 77 V CA -0.466 61.821 62.300 -0.022 0.000 0.850 77 V CB 1.669 33.481 31.823 -0.017 0.000 0.987 77 V HN 1.024 nan 8.190 nan 0.000 0.436 78 A N 6.744 129.555 122.820 -0.015 0.000 2.276 78 A HA 0.898 5.218 4.320 0.001 0.000 0.316 78 A C -0.805 176.778 177.584 -0.003 0.000 1.229 78 A CA -0.393 51.638 52.037 -0.011 0.000 0.851 78 A CB 0.500 19.493 19.000 -0.012 0.000 1.165 78 A HN 0.798 nan 8.150 nan 0.000 0.513 79 L N 2.137 123.362 121.223 0.004 0.000 2.381 79 L HA 0.894 5.234 4.340 0.001 0.000 0.268 79 L C 0.484 177.370 176.870 0.026 0.000 0.997 79 L CA -0.412 54.436 54.840 0.013 0.000 0.818 79 L CB 2.591 44.658 42.059 0.014 0.000 1.310 79 L HN 0.975 nan 8.230 nan 0.000 0.416 80 G N 0.996 109.817 108.800 0.034 0.000 2.349 80 G HA2 0.546 4.506 3.960 0.001 0.000 0.294 80 G HA3 0.546 4.506 3.960 0.001 0.000 0.294 80 G C -2.181 172.757 174.900 0.064 0.000 1.380 80 G CA -0.489 44.645 45.100 0.058 0.000 0.811 80 G HN 0.329 nan 8.290 nan 0.000 0.519 81 V N -0.368 119.608 119.914 0.104 0.000 2.668 81 V HA 0.673 4.793 4.120 0.001 0.000 0.304 81 V C -0.616 175.560 176.094 0.136 0.000 1.071 81 V CA -0.725 61.635 62.300 0.101 0.000 0.894 81 V CB 1.689 33.564 31.823 0.087 0.000 1.008 81 V HN 0.823 nan 8.190 nan 0.000 0.425 82 V N 6.029 126.002 119.914 0.098 0.000 2.409 82 V HA 0.538 4.658 4.120 0.001 0.000 0.290 82 V C -0.393 175.834 176.094 0.222 0.000 1.017 82 V CA -0.267 62.107 62.300 0.123 0.000 0.841 82 V CB 1.665 33.508 31.823 0.032 0.000 1.003 82 V HN 0.733 nan 8.190 nan 0.000 0.426 83 I N 4.025 124.687 120.570 0.155 0.000 2.412 83 I HA 0.519 4.689 4.170 0.001 0.000 0.296 83 I C 0.563 176.654 176.117 -0.044 0.000 0.987 83 I CA -0.647 60.658 61.300 0.008 0.000 1.180 83 I CB 1.547 39.509 38.000 -0.063 0.000 1.340 83 I HN 0.518 nan 8.210 nan 0.000 0.455 84 R N 3.647 123.905 120.500 -0.402 0.000 2.489 84 R HA 0.316 4.656 4.340 0.001 0.000 0.287 84 R C 0.262 176.480 176.300 -0.136 0.000 1.053 84 R CA 0.205 56.028 56.100 -0.461 0.000 1.036 84 R CB 0.664 30.465 30.300 -0.830 0.000 0.966 84 R HN 0.914 nan 8.270 nan 0.000 0.432 85 G N 1.528 110.321 108.800 -0.012 0.000 3.019 85 G HA2 0.049 4.009 3.960 0.001 0.000 0.152 85 G HA3 0.049 4.009 3.960 0.001 0.000 0.152 85 G C 0.019 174.940 174.900 0.036 0.000 1.320 85 G CA -0.227 44.898 45.100 0.041 0.000 1.013 85 G HN 0.651 nan 8.290 nan 0.000 0.593 86 Q N -0.648 119.191 119.800 0.066 0.000 2.391 86 Q HA 0.105 4.446 4.340 0.001 0.000 0.211 86 Q C 0.972 177.016 176.000 0.074 0.000 0.908 86 Q CA 0.614 56.451 55.803 0.055 0.000 0.920 86 Q CB 0.532 29.300 28.738 0.050 0.000 1.056 86 Q HN 0.570 nan 8.270 nan 0.000 0.523 87 T N -2.010 112.610 114.554 0.111 0.000 2.944 87 T HA 0.327 4.677 4.350 0.001 0.000 0.284 87 T C -2.318 172.488 174.700 0.177 0.000 1.010 87 T CA -2.018 60.160 62.100 0.130 0.000 1.025 87 T CB 1.425 70.372 68.868 0.131 0.000 1.079 87 T HN -0.220 nan 8.240 nan 0.000 0.516 88 P HA 0.022 nan 4.420 nan 0.000 0.251 88 P C 1.011 178.497 177.300 0.309 0.000 1.251 88 P CA 0.288 63.514 63.100 0.210 0.000 0.763 88 P CB -0.315 31.524 31.700 0.232 0.000 1.067 89 H N -0.377 118.819 119.070 0.211 0.000 2.357 89 H HA -0.210 4.344 4.556 -0.003 0.000 0.296 89 H C 1.579 176.997 175.328 0.150 0.000 1.108 89 H CA 1.377 57.551 56.048 0.209 0.000 1.273 89 H CB -0.950 28.889 29.762 0.128 0.000 1.367 89 H HN 0.146 nan 8.280 nan 0.000 0.498 90 F N 1.706 121.689 119.950 0.055 0.000 2.091 90 F HA -0.252 4.283 4.527 0.013 0.000 0.299 90 F C 2.085 177.816 175.800 -0.114 0.000 1.103 90 F CA 2.162 60.115 58.000 -0.079 0.000 1.228 90 F CB -0.437 38.524 39.000 -0.065 0.000 0.984 90 F HN 0.127 nan 8.300 nan 0.000 0.477 91 D N -0.764 119.456 120.400 -0.300 0.000 2.149 91 D HA -0.226 4.414 4.640 0.001 0.000 0.198 91 D C 1.980 177.929 176.300 -0.585 0.000 0.990 91 D CA 1.771 55.424 54.000 -0.580 0.000 0.839 91 D CB -0.515 39.876 40.800 -0.682 0.000 0.948 91 D HN 0.441 nan 8.370 nan 0.000 0.460 92 Y N -0.224 120.024 120.300 -0.086 0.000 2.490 92 Y HA 0.050 4.590 4.550 -0.015 0.000 0.285 92 Y C 2.345 178.195 175.900 -0.083 0.000 1.117 92 Y CA -0.040 58.029 58.100 -0.053 0.000 1.262 92 Y CB -0.263 38.206 38.460 0.015 0.000 1.043 92 Y HN -0.176 nan 8.280 nan 0.000 0.553 93 V N -1.770 118.122 119.914 -0.037 0.000 2.453 93 V HA -0.257 3.863 4.120 0.001 0.000 0.247 93 V C 2.027 178.005 176.094 -0.193 0.000 1.048 93 V CA 1.574 63.794 62.300 -0.135 0.000 1.049 93 V CB -0.834 30.830 31.823 -0.264 0.000 0.672 93 V HN 0.478 nan 8.190 nan 0.000 0.457 94 C N 0.009 119.116 119.300 -0.322 0.000 2.468 94 C HA -0.053 4.408 4.460 0.001 0.000 0.277 94 C C 2.414 177.285 174.990 -0.198 0.000 1.400 94 C CA 0.199 59.029 59.018 -0.313 0.000 1.770 94 C CB -0.943 26.485 27.740 -0.520 0.000 1.905 94 C HN 0.576 nan 8.230 nan 0.000 0.519 95 D N 1.473 121.777 120.400 -0.160 0.000 2.097 95 D HA -0.055 4.585 4.640 0.001 0.000 0.197 95 D C 2.357 178.629 176.300 -0.047 0.000 0.984 95 D CA 1.686 55.636 54.000 -0.083 0.000 0.826 95 D CB -0.537 40.246 40.800 -0.028 0.000 0.973 95 D HN 0.444 nan 8.370 nan 0.000 0.460 96 A N 0.693 123.494 122.820 -0.033 0.000 1.978 96 A HA -0.138 4.182 4.320 0.001 0.000 0.220 96 A C 2.502 180.064 177.584 -0.036 0.000 1.170 96 A CA 1.205 53.228 52.037 -0.023 0.000 0.636 96 A CB -0.645 18.347 19.000 -0.014 0.000 0.810 96 A HN 0.153 nan 8.150 nan 0.000 0.448 97 V N -1.330 118.550 119.914 -0.056 0.000 2.379 97 V HA -0.167 3.954 4.120 0.001 0.000 0.245 97 V C 2.694 178.761 176.094 -0.045 0.000 1.044 97 V CA 2.342 64.611 62.300 -0.053 0.000 1.036 97 V CB -0.927 30.854 31.823 -0.069 0.000 0.664 97 V HN 0.605 nan 8.190 nan 0.000 0.453 98 T N -0.852 113.670 114.554 -0.054 0.000 2.777 98 T HA -0.213 4.137 4.350 0.001 0.000 0.266 98 T C 1.954 176.636 174.700 -0.030 0.000 1.040 98 T CA 1.751 63.825 62.100 -0.044 0.000 1.141 98 T CB -0.072 68.763 68.868 -0.054 0.000 0.868 98 T HN 0.552 nan 8.240 nan 0.000 0.444 99 Q N -0.397 119.387 119.800 -0.027 0.000 2.083 99 Q HA 0.065 4.405 4.340 0.001 0.000 0.198 99 Q C 2.599 178.591 176.000 -0.014 0.000 0.969 99 Q CA 1.219 57.012 55.803 -0.017 0.000 0.838 99 Q CB -0.358 28.373 28.738 -0.012 0.000 0.900 99 Q HN 0.564 nan 8.270 nan 0.000 0.436 100 G N 1.068 109.859 108.800 -0.015 0.000 2.433 100 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 100 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 100 G C 1.406 176.300 174.900 -0.011 0.000 1.186 100 G CA 0.560 45.653 45.100 -0.012 0.000 0.779 100 G HN 0.155 nan 8.290 nan 0.000 0.543 101 L N 0.481 121.695 121.223 -0.014 0.000 2.093 101 L HA -0.060 4.281 4.340 0.001 0.000 0.208 101 L C 3.160 180.024 176.870 -0.009 0.000 1.085 101 L CA 1.451 56.284 54.840 -0.012 0.000 0.755 101 L CB -0.847 41.204 42.059 -0.014 0.000 0.904 101 L HN 0.161 nan 8.230 nan 0.000 0.435 102 T N -0.751 113.797 114.554 -0.010 0.000 2.788 102 T HA -0.226 4.125 4.350 0.001 0.000 0.268 102 T C 2.022 176.719 174.700 -0.005 0.000 1.044 102 T CA 1.310 63.405 62.100 -0.008 0.000 1.139 102 T CB -0.218 68.644 68.868 -0.009 0.000 0.867 102 T HN 0.279 nan 8.240 nan 0.000 0.454 103 R N 0.674 121.172 120.500 -0.005 0.000 2.092 103 R HA -0.056 4.285 4.340 0.001 0.000 0.231 103 R C 2.260 178.560 176.300 -0.000 0.000 1.119 103 R CA 1.066 57.165 56.100 -0.002 0.000 0.970 103 R CB -0.384 29.915 30.300 -0.003 0.000 0.864 103 R HN 0.254 nan 8.270 nan 0.000 0.440 104 V N 1.064 120.978 119.914 -0.001 0.000 2.358 104 V HA -0.230 3.891 4.120 0.001 0.000 0.246 104 V C 2.456 178.553 176.094 0.004 0.000 1.047 104 V CA 1.979 64.280 62.300 0.002 0.000 1.035 104 V CB -0.375 31.448 31.823 0.001 0.000 0.658 104 V HN 0.566 nan 8.190 nan 0.000 0.452 105 S N 0.508 116.209 115.700 0.002 0.000 2.382 105 S HA -0.128 4.342 4.470 0.001 0.000 0.228 105 S C 1.903 176.506 174.600 0.005 0.000 1.027 105 S CA 1.601 59.803 58.200 0.004 0.000 0.991 105 S CB -0.568 62.632 63.200 0.001 0.000 0.823 105 S HN 0.533 nan 8.310 nan 0.000 0.469 106 L N 0.890 122.115 121.223 0.004 0.000 2.249 106 L HA 0.116 4.456 4.340 0.001 0.000 0.207 106 L C 2.226 179.099 176.870 0.005 0.000 1.090 106 L CA 0.791 55.634 54.840 0.004 0.000 0.802 106 L CB -0.562 41.498 42.059 0.003 0.000 0.947 106 L HN 0.146 nan 8.230 nan 0.000 0.453 107 D N 0.181 120.584 120.400 0.005 0.000 2.123 107 D HA -0.162 4.479 4.640 0.001 0.000 0.196 107 D C 2.253 178.558 176.300 0.008 0.000 0.992 107 D CA 1.855 55.859 54.000 0.006 0.000 0.833 107 D CB 0.040 40.843 40.800 0.006 0.000 0.954 107 D HN 0.320 nan 8.370 nan 0.000 0.455 108 S N -1.542 114.165 115.700 0.011 0.000 2.540 108 S HA 0.142 4.612 4.470 0.001 0.000 0.218 108 S C 0.543 175.152 174.600 0.014 0.000 0.977 108 S CA 0.063 58.272 58.200 0.014 0.000 0.918 108 S CB 0.349 63.560 63.200 0.018 0.000 0.806 108 S HN -0.038 nan 8.310 nan 0.000 0.496 109 S N 1.058 116.765 115.700 0.012 0.000 3.631 109 S HA -0.116 4.354 4.470 0.001 0.000 0.366 109 S C -0.190 174.419 174.600 0.015 0.000 0.993 109 S CA 0.944 59.152 58.200 0.012 0.000 1.167 109 S CB -2.187 61.020 63.200 0.012 0.000 0.909 109 S HN 0.788 nan 8.310 nan 0.000 0.478 110 T N 2.752 117.315 114.554 0.015 0.000 2.881 110 T HA 0.516 4.866 4.350 0.001 0.000 0.290 110 T C -2.770 171.938 174.700 0.014 0.000 1.000 110 T CA -1.357 60.755 62.100 0.019 0.000 0.978 110 T CB 2.230 71.114 68.868 0.027 0.000 0.997 110 T HN -0.058 nan 8.240 nan 0.000 0.443 111 P HA 0.243 nan 4.420 nan 0.000 0.267 111 P C -0.873 176.430 177.300 0.006 0.000 1.209 111 P CA -0.285 62.820 63.100 0.008 0.000 0.763 111 P CB 0.437 32.142 31.700 0.008 0.000 0.816 112 I N 2.495 123.066 120.570 0.001 0.000 2.437 112 I HA 0.301 4.471 4.170 0.001 0.000 0.279 112 I C 0.610 176.724 176.117 -0.005 0.000 1.028 112 I CA -1.154 60.144 61.300 -0.003 0.000 1.142 112 I CB 0.977 38.975 38.000 -0.005 0.000 1.266 112 I HN 0.292 nan 8.210 nan 0.000 0.461 113 A N 5.109 127.925 122.820 -0.006 0.000 2.450 113 A HA 0.219 4.539 4.320 0.001 0.000 0.255 113 A C 0.318 177.897 177.584 -0.008 0.000 1.096 113 A CA -0.214 51.820 52.037 -0.006 0.000 0.778 113 A CB -0.137 18.860 19.000 -0.005 0.000 1.031 113 A HN 0.785 nan 8.150 nan 0.000 0.494 114 N N 1.981 120.677 118.700 -0.007 0.000 2.558 114 N HA 0.429 5.170 4.740 0.001 0.000 0.233 114 N C 0.496 176.003 175.510 -0.006 0.000 1.038 114 N CA 0.231 53.275 53.050 -0.009 0.000 0.934 114 N CB 0.479 38.959 38.487 -0.012 0.000 1.175 114 N HN 0.646 nan 8.380 nan 0.000 0.512 115 G N 2.374 111.172 108.800 -0.004 0.000 4.433 115 G HA2 0.223 4.183 3.960 0.001 0.000 0.304 115 G HA3 0.223 4.183 3.960 0.001 0.000 0.304 115 G C -0.524 174.378 174.900 0.004 0.000 1.254 115 G CA -0.173 44.928 45.100 0.000 0.000 0.999 115 G HN 0.387 nan 8.290 nan 0.000 0.576 116 V N 1.998 121.912 119.914 0.001 0.000 2.350 116 V HA 0.342 4.462 4.120 0.001 0.000 0.276 116 V C 0.345 176.444 176.094 0.009 0.000 1.028 116 V CA -0.657 61.646 62.300 0.004 0.000 0.860 116 V CB 1.392 33.209 31.823 -0.009 0.000 0.990 116 V HN 0.257 nan 8.190 nan 0.000 0.453 117 L N 4.872 126.107 121.223 0.021 0.000 2.397 117 L HA 0.473 4.814 4.340 0.001 0.000 0.271 117 L C 0.599 177.506 176.870 0.061 0.000 1.148 117 L CA 0.002 54.859 54.840 0.029 0.000 0.825 117 L CB 1.327 43.397 42.059 0.019 0.000 1.117 117 L HN 0.783 nan 8.230 nan 0.000 0.456 118 T N -0.982 113.626 114.554 0.090 0.000 2.892 118 T HA 0.572 4.922 4.350 0.001 0.000 0.311 118 T C -0.284 174.516 174.700 0.166 0.000 1.033 118 T CA -0.666 61.567 62.100 0.221 0.000 0.991 118 T CB 1.181 70.186 68.868 0.230 0.000 0.981 118 T HN 0.695 nan 8.240 nan 0.000 0.457 119 T N 0.926 115.524 114.554 0.074 0.000 2.906 119 T HA 0.504 4.854 4.350 0.001 0.000 0.295 119 T C 0.539 175.093 174.700 -0.243 0.000 1.061 119 T CA -0.997 61.063 62.100 -0.067 0.000 1.000 119 T CB 1.741 70.573 68.868 -0.059 0.000 1.103 119 T HN 0.279 nan 8.240 nan 0.000 0.486 120 N N 0.907 119.479 118.700 -0.214 0.000 2.333 120 N HA 0.092 4.833 4.740 0.001 0.000 0.178 120 N C 0.975 176.376 175.510 -0.182 0.000 1.018 120 N CA 1.063 53.961 53.050 -0.254 0.000 0.882 120 N CB 0.035 38.419 38.487 -0.172 0.000 0.984 120 N HN 0.951 nan 8.380 nan 0.000 0.434 121 T N -3.144 111.334 114.554 -0.127 0.000 2.888 121 T HA 0.358 4.708 4.350 0.001 0.000 0.288 121 T C 0.818 175.465 174.700 -0.089 0.000 1.063 121 T CA -0.778 61.266 62.100 -0.092 0.000 1.010 121 T CB 2.531 71.360 68.868 -0.065 0.000 1.214 121 T HN -0.098 nan 8.240 nan 0.000 0.533 122 E N -0.286 119.870 120.200 -0.073 0.000 2.158 122 E HA -0.104 4.247 4.350 0.001 0.000 0.191 122 E C 1.823 178.386 176.600 -0.062 0.000 0.982 122 E CA 0.460 56.811 56.400 -0.082 0.000 0.823 122 E CB 0.076 29.742 29.700 -0.058 0.000 0.766 122 E HN 0.723 nan 8.360 nan 0.000 0.468 123 E N 0.495 120.668 120.200 -0.045 0.000 2.204 123 E HA -0.213 4.137 4.350 0.001 0.000 0.194 123 E C 1.861 178.440 176.600 -0.035 0.000 0.989 123 E CA 0.921 57.301 56.400 -0.034 0.000 0.824 123 E CB 0.141 29.825 29.700 -0.027 0.000 0.756 123 E HN 0.410 nan 8.360 nan 0.000 0.477 124 Q N -0.479 119.295 119.800 -0.042 0.000 2.083 124 Q HA -0.065 4.276 4.340 0.001 0.000 0.198 124 Q C 2.082 178.061 176.000 -0.036 0.000 0.969 124 Q CA 1.253 57.033 55.803 -0.038 0.000 0.838 124 Q CB -0.039 28.672 28.738 -0.045 0.000 0.900 124 Q HN 0.227 nan 8.270 nan 0.000 0.436 125 A N 0.465 123.255 122.820 -0.050 0.000 2.014 125 A HA -0.086 4.234 4.320 0.001 0.000 0.218 125 A C 1.971 179.533 177.584 -0.037 0.000 1.163 125 A CA 0.785 52.792 52.037 -0.049 0.000 0.652 125 A CB -0.391 18.558 19.000 -0.085 0.000 0.808 125 A HN 0.249 nan 8.150 nan 0.000 0.449 126 L N -0.842 120.360 121.223 -0.036 0.000 2.072 126 L HA -0.124 4.216 4.340 0.001 0.000 0.205 126 L C 2.212 179.073 176.870 -0.015 0.000 1.079 126 L CA 1.427 56.253 54.840 -0.022 0.000 0.752 126 L CB -0.472 41.574 42.059 -0.020 0.000 0.906 126 L HN 0.259 nan 8.230 nan 0.000 0.436 127 D N 0.348 120.738 120.400 -0.017 0.000 2.264 127 D HA -0.133 4.508 4.640 0.001 0.000 0.208 127 D C 1.664 177.958 176.300 -0.009 0.000 0.966 127 D CA 0.993 54.985 54.000 -0.012 0.000 0.864 127 D CB 0.203 40.995 40.800 -0.014 0.000 0.933 127 D HN 0.120 nan 8.370 nan 0.000 0.499 128 R N -0.937 119.557 120.500 -0.010 0.000 2.633 128 R HA 0.425 4.766 4.340 0.001 0.000 0.348 128 R C 0.668 176.966 176.300 -0.003 0.000 1.100 128 R CA 0.103 56.199 56.100 -0.006 0.000 1.068 128 R CB 0.971 31.267 30.300 -0.005 0.000 1.351 128 R HN -0.015 nan 8.270 nan 0.000 0.575 129 A N -0.436 122.382 122.820 -0.003 0.000 2.259 129 A HA 0.352 4.673 4.320 0.001 0.000 0.213 129 A C 1.184 178.770 177.584 0.003 0.000 1.209 129 A CA 0.519 52.557 52.037 0.001 0.000 0.910 129 A CB 0.581 19.581 19.000 0.001 0.000 0.946 129 A HN 0.320 nan 8.150 nan 0.000 0.497 130 G N -0.332 108.468 108.800 0.001 0.000 2.141 130 G HA2 -0.144 3.816 3.960 0.001 0.000 0.195 130 G HA3 -0.144 3.816 3.960 0.001 0.000 0.195 130 G C -0.028 174.873 174.900 0.002 0.000 1.012 130 G CA 0.079 45.180 45.100 0.001 0.000 0.696 130 G HN 0.379 nan 8.290 nan 0.000 0.508 131 L N -0.514 120.709 121.223 0.001 0.000 2.466 131 L HA 0.318 4.659 4.340 0.001 0.000 0.257 131 L C -0.216 176.654 176.870 -0.000 0.000 1.189 131 L CA -1.869 52.971 54.840 0.001 0.000 0.813 131 L CB 0.503 42.562 42.059 -0.000 0.000 1.118 131 L HN -0.113 nan 8.230 nan 0.000 0.471 132 P HA -0.162 nan 4.420 nan 0.000 0.218 132 P C 0.576 177.875 177.300 -0.001 0.000 1.147 132 P CA 1.374 64.473 63.100 -0.000 0.000 0.827 132 P CB 0.087 31.787 31.700 -0.000 0.000 0.778 133 T N -3.937 110.616 114.554 -0.002 0.000 3.200 133 T HA 0.212 4.562 4.350 0.001 0.000 0.284 133 T C 0.504 175.202 174.700 -0.003 0.000 1.009 133 T CA -0.280 61.818 62.100 -0.003 0.000 0.907 133 T CB 0.002 68.868 68.868 -0.003 0.000 1.120 133 T HN -0.096 nan 8.240 nan 0.000 0.534 134 S N 1.416 117.114 115.700 -0.003 0.000 2.585 134 S HA 0.520 4.990 4.470 0.001 0.000 0.273 134 S C 1.680 176.277 174.600 -0.004 0.000 1.339 134 S CA -0.199 57.999 58.200 -0.004 0.000 1.028 134 S CB 0.973 64.171 63.200 -0.003 0.000 0.906 134 S HN 0.507 nan 8.310 nan 0.000 0.528 135 A N 1.623 124.440 122.820 -0.005 0.000 1.970 135 A HA 0.121 4.441 4.320 0.001 0.000 0.216 135 A C 0.716 178.298 177.584 -0.003 0.000 1.170 135 A CA 0.810 52.845 52.037 -0.004 0.000 0.645 135 A CB -0.211 18.786 19.000 -0.005 0.000 0.816 135 A HN 0.886 nan 8.150 nan 0.000 0.447 136 E N -1.950 118.248 120.200 -0.003 0.000 2.449 136 E HA 0.510 4.860 4.350 0.001 0.000 0.278 136 E C -2.089 174.510 176.600 -0.001 0.000 1.059 136 E CA -0.880 55.519 56.400 -0.002 0.000 0.854 136 E CB 0.767 30.466 29.700 -0.002 0.000 1.465 136 E HN -0.074 nan 8.360 nan 0.000 0.462 137 D N -0.240 120.160 120.400 -0.000 0.000 2.575 137 D HA 0.237 4.877 4.640 0.001 0.000 0.250 137 D C -0.155 176.146 176.300 0.001 0.000 1.279 137 D CA -0.600 53.400 54.000 0.001 0.000 0.925 137 D CB 1.480 42.280 40.800 0.001 0.000 1.261 137 D HN 0.384 nan 8.370 nan 0.000 0.567 138 K N 2.013 122.414 120.400 0.002 0.000 2.243 138 K HA 0.105 4.426 4.320 0.001 0.000 0.201 138 K C 1.785 178.386 176.600 0.003 0.000 1.051 138 K CA 0.591 56.879 56.287 0.002 0.000 0.970 138 K CB 0.215 32.717 32.500 0.003 0.000 0.755 138 K HN 0.529 nan 8.250 nan 0.000 0.465 139 G N 1.562 110.364 108.800 0.004 0.000 2.422 139 G HA2 -0.229 3.732 3.960 0.001 0.000 0.218 139 G HA3 -0.229 3.732 3.960 0.001 0.000 0.218 139 G C 1.658 176.559 174.900 0.003 0.000 1.146 139 G CA 1.027 46.130 45.100 0.004 0.000 0.769 139 G HN 0.340 nan 8.290 nan 0.000 0.547 140 A N 0.245 123.067 122.820 0.002 0.000 1.929 140 A HA 0.026 4.346 4.320 0.001 0.000 0.216 140 A C 2.312 179.896 177.584 0.001 0.000 1.176 140 A CA 1.714 53.752 52.037 0.002 0.000 0.628 140 A CB -0.294 18.707 19.000 0.002 0.000 0.816 140 A HN 0.429 nan 8.150 nan 0.000 0.444 141 Q N -0.531 119.269 119.800 0.001 0.000 2.079 141 Q HA -0.029 4.311 4.340 0.001 0.000 0.200 141 Q C 2.375 178.375 176.000 0.000 0.000 0.974 141 Q CA 1.302 57.106 55.803 0.001 0.000 0.840 141 Q CB -0.361 28.377 28.738 0.000 0.000 0.898 141 Q HN 0.667 nan 8.270 nan 0.000 0.430 142 A N 0.352 123.172 122.820 0.000 0.000 1.933 142 A HA -0.165 4.155 4.320 0.001 0.000 0.218 142 A C 2.185 179.769 177.584 -0.001 0.000 1.175 142 A CA 1.798 53.835 52.037 -0.001 0.000 0.628 142 A CB -0.731 18.268 19.000 -0.001 0.000 0.814 142 A HN 0.306 nan 8.150 nan 0.000 0.444 143 T N -0.494 114.060 114.554 -0.001 0.000 2.812 143 T HA -0.081 4.269 4.350 0.001 0.000 0.264 143 T C 1.877 176.578 174.700 0.001 0.000 1.042 143 T CA 1.370 63.470 62.100 -0.000 0.000 1.140 143 T CB -0.405 68.463 68.868 -0.000 0.000 0.870 143 T HN 0.132 nan 8.240 nan 0.000 0.445 144 V N 1.918 121.832 119.914 0.001 0.000 2.332 144 V HA -0.220 3.901 4.120 0.001 0.000 0.248 144 V C 2.907 179.002 176.094 0.001 0.000 1.055 144 V CA 1.818 64.119 62.300 0.001 0.000 1.038 144 V CB -1.194 30.630 31.823 0.001 0.000 0.651 144 V HN 0.545 nan 8.190 nan 0.000 0.450 145 A N -0.354 122.467 122.820 0.001 0.000 1.933 145 A HA -0.108 4.212 4.320 0.001 0.000 0.218 145 A C 2.376 179.961 177.584 0.002 0.000 1.175 145 A CA 2.140 54.177 52.037 0.001 0.000 0.628 145 A CB -0.630 18.370 19.000 -0.000 0.000 0.814 145 A HN 0.586 nan 8.150 nan 0.000 0.444 146 A N -0.433 122.387 122.820 0.002 0.000 1.872 146 A HA 0.103 4.423 4.320 0.001 0.000 0.214 146 A C 2.153 179.740 177.584 0.006 0.000 1.187 146 A CA 1.244 53.283 52.037 0.003 0.000 0.614 146 A CB -0.513 18.488 19.000 0.002 0.000 0.826 146 A HN 0.436 nan 8.150 nan 0.000 0.442 147 L N -0.689 120.537 121.223 0.005 0.000 2.056 147 L HA -0.167 4.173 4.340 0.001 0.000 0.207 147 L C 3.105 179.977 176.870 0.003 0.000 1.078 147 L CA 1.035 55.879 54.840 0.006 0.000 0.749 147 L CB -0.552 41.510 42.059 0.005 0.000 0.901 147 L HN 0.443 nan 8.230 nan 0.000 0.433 148 A N -0.310 122.511 122.820 0.002 0.000 1.902 148 A HA -0.193 4.128 4.320 0.001 0.000 0.217 148 A C 2.349 179.934 177.584 0.002 0.000 1.181 148 A CA 2.330 54.367 52.037 0.001 0.000 0.623 148 A CB -0.888 18.113 19.000 0.001 0.000 0.818 148 A HN 0.388 nan 8.150 nan 0.000 0.443 149 T N 0.296 114.852 114.554 0.003 0.000 2.777 149 T HA 0.026 4.376 4.350 0.001 0.000 0.266 149 T C 2.220 176.924 174.700 0.006 0.000 1.040 149 T CA 1.432 63.535 62.100 0.005 0.000 1.141 149 T CB -0.437 68.434 68.868 0.005 0.000 0.868 149 T HN 0.590 nan 8.240 nan 0.000 0.444 150 A N 1.356 124.180 122.820 0.007 0.000 1.877 150 A HA 0.000 4.321 4.320 0.001 0.000 0.216 150 A C 2.292 179.876 177.584 0.002 0.000 1.186 150 A CA 1.245 53.286 52.037 0.008 0.000 0.620 150 A CB -0.896 18.111 19.000 0.012 0.000 0.822 150 A HN 0.467 nan 8.150 nan 0.000 0.443 151 L N -0.803 120.419 121.223 -0.003 0.000 2.141 151 L HA -0.148 4.193 4.340 0.001 0.000 0.209 151 L C 2.764 179.627 176.870 -0.011 0.000 1.094 151 L CA 1.632 56.465 54.840 -0.011 0.000 0.763 151 L CB -0.684 41.368 42.059 -0.012 0.000 0.908 151 L HN 0.355 nan 8.230 nan 0.000 0.437 152 T N 0.102 114.654 114.554 -0.003 0.000 2.737 152 T HA -0.143 4.208 4.350 0.001 0.000 0.265 152 T C 1.948 176.653 174.700 0.009 0.000 1.038 152 T CA 1.183 63.285 62.100 0.003 0.000 1.144 152 T CB -0.216 68.656 68.868 0.006 0.000 0.866 152 T HN 0.177 nan 8.240 nan 0.000 0.434 153 L N 0.622 121.851 121.223 0.010 0.000 2.083 153 L HA -0.087 4.253 4.340 0.001 0.000 0.209 153 L C 2.762 179.644 176.870 0.021 0.000 1.083 153 L CA 1.219 56.069 54.840 0.017 0.000 0.752 153 L CB -0.426 41.642 42.059 0.015 0.000 0.899 153 L HN 0.139 nan 8.230 nan 0.000 0.433 154 R N 0.557 121.059 120.500 0.004 0.000 2.091 154 R HA -0.249 4.092 4.340 0.001 0.000 0.238 154 R C 2.143 178.430 176.300 -0.023 0.000 1.136 154 R CA 1.846 57.938 56.100 -0.013 0.000 0.959 154 R CB -0.177 30.098 30.300 -0.041 0.000 0.856 154 R HN 0.269 nan 8.270 nan 0.000 0.437 155 E N -0.085 120.104 120.200 -0.019 0.000 2.072 155 E HA -0.059 4.291 4.350 0.001 0.000 0.190 155 E C 1.854 178.538 176.600 0.141 0.000 0.982 155 E CA 1.222 57.629 56.400 0.011 0.000 0.803 155 E CB -0.122 29.580 29.700 0.003 0.000 0.755 155 E HN 0.434 nan 8.360 nan 0.000 0.453 156 L N 0.066 121.340 121.223 0.086 0.000 2.141 156 L HA -0.033 4.307 4.340 0.001 0.000 0.209 156 L C 1.517 178.439 176.870 0.086 0.000 1.094 156 L CA 0.690 55.576 54.840 0.077 0.000 0.763 156 L CB -0.201 41.884 42.059 0.043 0.000 0.908 156 L HN -0.016 nan 8.230 nan 0.000 0.437 157 R N -0.160 120.400 120.500 0.101 0.000 2.652 157 R HA 0.428 4.769 4.340 0.001 0.000 0.272 157 R C 0.187 176.570 176.300 0.139 0.000 1.162 157 R CA -0.226 55.929 56.100 0.091 0.000 1.199 157 R CB 0.269 30.610 30.300 0.069 0.000 1.166 157 R HN 0.056 nan 8.270 nan 0.000 0.597 158 A N 2.119 124.983 122.820 0.074 0.000 2.451 158 A HA 0.175 4.495 4.320 0.001 0.000 0.266 158 A C -0.534 177.108 177.584 0.097 0.000 1.119 158 A CA 0.049 52.099 52.037 0.021 0.000 0.786 158 A CB -0.241 18.759 19.000 0.000 0.000 1.061 158 A HN 0.813 nan 8.150 nan 0.000 0.503 159 H N 0.652 119.722 119.070 0.000 0.000 2.996 159 H HA 0.560 5.116 4.556 0.000 0.000 0.368 159 H C -0.349 174.979 175.328 -0.000 0.000 1.185 159 H CA -0.216 55.832 56.048 -0.000 0.000 1.160 159 H CB 0.703 30.466 29.762 0.000 0.000 1.820 159 H HN 0.508 nan 8.280 nan 0.000 0.547 160 S N 0.000 115.743 115.700 0.071 0.000 2.498 160 S HA 0.000 4.470 4.470 0.001 0.000 0.327 160 S CA 0.000 58.209 58.200 0.015 0.000 1.107 160 S CB 0.000 63.220 63.200 0.034 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517