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_D 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 0.000 176.297 176.300 -0.006 0.000 2.045 14 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 14 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 15 A N 1.177 123.995 122.820 -0.004 0.000 2.758 15 A HA 0.338 4.657 4.320 -0.003 0.000 0.223 15 A C 0.911 178.495 177.584 -0.001 0.000 0.877 15 A CA 0.421 52.456 52.037 -0.003 0.000 1.152 15 A CB -0.067 18.932 19.000 -0.001 0.000 1.239 15 A HN 0.270 nan 8.150 nan 0.000 0.470 16 S N -0.374 115.325 115.700 -0.002 0.000 2.447 16 S HA -0.028 4.440 4.470 -0.003 0.000 0.233 16 S C 1.643 176.244 174.600 0.001 0.000 1.006 16 S CA 1.929 60.129 58.200 -0.000 0.000 0.957 16 S CB -0.093 63.106 63.200 -0.002 0.000 0.773 16 S HN 0.937 nan 8.310 nan 0.000 0.507 17 G N 0.876 109.675 108.800 -0.002 0.000 3.189 17 G HA2 0.343 4.301 3.960 -0.003 0.000 0.225 17 G HA3 0.343 4.301 3.960 -0.003 0.000 0.225 17 G C 0.210 175.113 174.900 0.005 0.000 1.159 17 G CA 0.333 45.433 45.100 -0.001 0.000 0.763 17 G HN 0.519 nan 8.290 nan 0.000 0.549 18 V N -2.219 117.702 119.914 0.011 0.000 2.539 18 V HA 0.648 4.767 4.120 -0.003 0.000 0.292 18 V C -0.267 175.852 176.094 0.040 0.000 1.045 18 V CA -1.642 60.671 62.300 0.021 0.000 0.945 18 V CB 1.479 33.312 31.823 0.018 0.000 0.993 18 V HN 0.107 nan 8.190 nan 0.000 0.464 19 R N 3.338 123.875 120.500 0.062 0.000 2.202 19 R HA 0.666 5.005 4.340 -0.003 0.000 0.334 19 R C -0.824 175.572 176.300 0.160 0.000 1.036 19 R CA -0.432 55.744 56.100 0.126 0.000 0.878 19 R CB 1.285 31.653 30.300 0.113 0.000 1.067 19 R HN 0.797 nan 8.270 nan 0.000 0.457 20 L N 2.183 123.477 121.223 0.118 0.000 2.365 20 L HA 0.768 5.107 4.340 -0.003 0.000 0.273 20 L C -1.305 175.458 176.870 -0.178 0.000 1.000 20 L CA -0.340 54.497 54.840 -0.005 0.000 0.819 20 L CB 2.076 44.129 42.059 -0.009 0.000 1.284 20 L HN 0.691 nan 8.230 nan 0.000 0.418 21 A N 5.159 127.789 122.820 -0.317 0.000 2.371 21 A HA 0.856 5.175 4.320 -0.003 0.000 0.311 21 A C -1.252 176.219 177.584 -0.188 0.000 1.068 21 A CA -0.433 51.362 52.037 -0.403 0.000 0.744 21 A CB 1.032 19.574 19.000 -0.763 0.000 1.239 21 A HN 0.621 nan 8.150 nan 0.000 0.435 22 I N 1.611 122.103 120.570 -0.129 0.000 2.406 22 I HA 0.513 4.681 4.170 -0.003 0.000 0.290 22 I C -0.370 175.715 176.117 -0.054 0.000 0.999 22 I CA -0.755 60.503 61.300 -0.070 0.000 1.124 22 I CB 1.985 39.959 38.000 -0.043 0.000 1.289 22 I HN 0.368 nan 8.210 nan 0.000 0.441 23 V N 6.225 126.117 119.914 -0.037 0.000 2.444 23 V HA 0.928 5.046 4.120 -0.003 0.000 0.294 23 V C -0.688 175.404 176.094 -0.003 0.000 1.022 23 V CA -0.125 62.163 62.300 -0.018 0.000 0.850 23 V CB 1.322 33.134 31.823 -0.017 0.000 0.992 23 V HN 0.859 nan 8.190 nan 0.000 0.426 24 A N 4.953 127.778 122.820 0.009 0.000 2.393 24 A HA 0.885 5.203 4.320 -0.003 0.000 0.306 24 A C -0.039 177.569 177.584 0.040 0.000 1.050 24 A CA -0.083 51.968 52.037 0.024 0.000 0.724 24 A CB 1.937 20.951 19.000 0.024 0.000 1.248 24 A HN 1.435 nan 8.150 nan 0.000 0.424 25 S N 0.858 116.592 115.700 0.057 0.000 2.661 25 S HA 0.550 5.019 4.470 -0.003 0.000 0.265 25 S C 0.574 175.238 174.600 0.106 0.000 1.225 25 S CA 0.238 58.489 58.200 0.086 0.000 0.986 25 S CB 1.303 64.564 63.200 0.101 0.000 1.008 25 S HN 0.689 nan 8.310 nan 0.000 0.565 26 S N -1.197 114.583 115.700 0.134 0.000 2.578 26 S HA 0.200 4.669 4.470 -0.003 0.000 0.228 26 S C -0.099 174.573 174.600 0.120 0.000 1.022 26 S CA -0.621 57.641 58.200 0.104 0.000 0.967 26 S CB -0.066 63.167 63.200 0.056 0.000 0.914 26 S HN 0.716 nan 8.310 nan 0.000 0.515 27 W N 5.149 126.437 121.300 -0.020 0.000 2.397 27 W HA 0.054 4.717 4.660 0.005 0.000 0.327 27 W C -0.344 176.137 176.519 -0.063 0.000 1.421 27 W CA 1.130 58.412 57.345 -0.105 0.000 1.288 27 W CB -0.280 29.124 29.460 -0.094 0.000 1.312 27 W HN 0.446 nan 8.180 nan 0.000 0.559 28 H N 2.712 121.825 119.070 0.071 0.000 3.304 28 H HA -0.149 4.404 4.556 -0.004 0.000 0.323 28 H C 1.135 176.494 175.328 0.052 0.000 0.959 28 H CA 0.811 56.901 56.048 0.070 0.000 1.005 28 H CB -1.443 28.412 29.762 0.155 0.000 1.553 28 H HN 0.696 nan 8.280 nan 0.000 0.352 29 G N 2.781 111.632 108.800 0.085 0.000 2.480 29 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.216 29 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.216 29 G C 1.577 176.517 174.900 0.067 0.000 1.200 29 G CA 1.062 46.195 45.100 0.055 0.000 0.782 29 G HN 0.540 nan 8.290 nan 0.000 0.554 30 K N 0.112 120.551 120.400 0.064 0.000 2.044 30 K HA -0.092 4.226 4.320 -0.003 0.000 0.210 30 K C 2.575 179.206 176.600 0.052 0.000 1.049 30 K CA 1.556 57.872 56.287 0.048 0.000 0.927 30 K CB -0.302 32.222 32.500 0.039 0.000 0.713 30 K HN 0.432 nan 8.250 nan 0.000 0.443 31 I N 0.510 121.122 120.570 0.070 0.000 2.252 31 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 31 I C 2.521 178.677 176.117 0.065 0.000 1.102 31 I CA 0.807 62.142 61.300 0.059 0.000 1.385 31 I CB -0.454 37.579 38.000 0.055 0.000 1.064 31 I HN 0.283 nan 8.210 nan 0.000 0.414 32 C N 0.925 120.279 119.300 0.090 0.000 2.425 32 C HA -0.151 4.308 4.460 -0.003 0.000 0.277 32 C C 2.390 177.411 174.990 0.051 0.000 1.280 32 C CA 0.811 59.876 59.018 0.078 0.000 1.744 32 C CB -1.017 26.781 27.740 0.098 0.000 1.989 32 C HN 0.515 nan 8.230 nan 0.000 0.491 33 D N 0.813 121.240 120.400 0.045 0.000 2.264 33 D HA -0.021 4.618 4.640 -0.003 0.000 0.208 33 D C 2.155 178.470 176.300 0.025 0.000 0.966 33 D CA 1.364 55.383 54.000 0.031 0.000 0.864 33 D CB -0.305 40.510 40.800 0.026 0.000 0.933 33 D HN 0.539 nan 8.370 nan 0.000 0.499 34 A N 0.186 123.022 122.820 0.027 0.000 1.935 34 A HA 0.022 4.340 4.320 -0.003 0.000 0.214 34 A C 2.268 179.863 177.584 0.019 0.000 1.178 34 A CA 0.375 52.425 52.037 0.020 0.000 0.640 34 A CB -0.488 18.524 19.000 0.020 0.000 0.825 34 A HN 0.156 nan 8.150 nan 0.000 0.447 35 L N -0.914 120.323 121.223 0.024 0.000 2.056 35 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 35 L C 2.484 179.364 176.870 0.016 0.000 1.078 35 L CA 0.927 55.780 54.840 0.021 0.000 0.749 35 L CB -0.398 41.678 42.059 0.028 0.000 0.901 35 L HN 0.431 nan 8.230 nan 0.000 0.433 36 L N 0.164 121.398 121.223 0.018 0.000 2.093 36 L HA -0.214 4.125 4.340 -0.003 0.000 0.208 36 L C 1.976 178.851 176.870 0.008 0.000 1.085 36 L CA 1.845 56.692 54.840 0.012 0.000 0.755 36 L CB -0.529 41.539 42.059 0.014 0.000 0.904 36 L HN 0.227 nan 8.230 nan 0.000 0.435 37 D N -1.057 119.350 120.400 0.010 0.000 2.097 37 D HA -0.140 4.499 4.640 -0.003 0.000 0.195 37 D C 2.160 178.463 176.300 0.006 0.000 0.989 37 D CA 1.463 55.467 54.000 0.008 0.000 0.827 37 D CB -0.375 40.431 40.800 0.009 0.000 0.966 37 D HN 0.362 nan 8.370 nan 0.000 0.456 38 G N -0.196 108.608 108.800 0.006 0.000 2.422 38 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.218 38 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.218 38 G C 1.677 176.579 174.900 0.003 0.000 1.140 38 G CA 0.928 46.031 45.100 0.005 0.000 0.775 38 G HN 0.421 nan 8.290 nan 0.000 0.545 39 A N 0.707 123.528 122.820 0.002 0.000 1.898 39 A HA 0.046 4.364 4.320 -0.003 0.000 0.216 39 A C 2.401 179.983 177.584 -0.002 0.000 1.181 39 A CA 1.382 53.418 52.037 -0.001 0.000 0.620 39 A CB -0.362 18.636 19.000 -0.003 0.000 0.819 39 A HN 0.296 nan 8.150 nan 0.000 0.442 40 R N -0.268 120.232 120.500 -0.001 0.000 2.096 40 R HA -0.088 4.250 4.340 -0.003 0.000 0.235 40 R C 2.069 178.369 176.300 0.000 0.000 1.127 40 R CA 1.523 57.623 56.100 -0.001 0.000 0.968 40 R CB -0.217 30.083 30.300 0.001 0.000 0.861 40 R HN 0.524 nan 8.270 nan 0.000 0.440 41 K N -0.035 120.365 120.400 0.001 0.000 2.097 41 K HA -0.057 4.261 4.320 -0.003 0.000 0.205 41 K C 2.022 178.623 176.600 0.001 0.000 1.050 41 K CA 1.041 57.329 56.287 0.001 0.000 0.938 41 K CB 0.047 32.548 32.500 0.002 0.000 0.718 41 K HN -0.000 nan 8.250 nan 0.000 0.442 42 V N 1.399 121.313 119.914 0.000 0.000 2.358 42 V HA -0.214 3.904 4.120 -0.003 0.000 0.246 42 V C 2.358 178.452 176.094 -0.000 0.000 1.047 42 V CA 1.925 64.225 62.300 -0.000 0.000 1.035 42 V CB -0.601 31.222 31.823 -0.001 0.000 0.658 42 V HN 0.321 nan 8.190 nan 0.000 0.452 43 A N 0.240 123.059 122.820 -0.001 0.000 1.883 43 A HA -0.172 4.147 4.320 -0.003 0.000 0.217 43 A C 2.425 180.009 177.584 0.001 0.000 1.186 43 A CA 2.294 54.331 52.037 -0.001 0.000 0.624 43 A CB -0.832 18.166 19.000 -0.003 0.000 0.822 43 A HN 0.571 nan 8.150 nan 0.000 0.444 44 A N -0.711 122.110 122.820 0.001 0.000 1.930 44 A HA 0.156 4.474 4.320 -0.003 0.000 0.217 44 A C 2.358 179.943 177.584 0.002 0.000 1.175 44 A CA 1.804 53.842 52.037 0.002 0.000 0.627 44 A CB -1.264 17.737 19.000 0.002 0.000 0.815 44 A HN 0.784 nan 8.150 nan 0.000 0.443 45 G N -1.805 106.996 108.800 0.001 0.000 2.534 45 G HA2 -0.097 3.862 3.960 -0.003 0.000 0.217 45 G HA3 -0.097 3.862 3.960 -0.003 0.000 0.217 45 G C 1.131 176.031 174.900 0.001 0.000 1.128 45 G CA 1.195 46.295 45.100 0.001 0.000 0.784 45 G HN 0.506 nan 8.290 nan 0.000 0.542 46 C N 0.208 119.508 119.300 0.001 0.000 2.754 46 C HA 0.538 4.997 4.460 -0.003 0.000 0.276 46 C C 2.087 177.077 174.990 0.001 0.000 1.264 46 C CA 0.175 59.194 59.018 0.000 0.000 1.700 46 C CB -0.762 26.978 27.740 0.000 0.000 1.885 46 C HN 0.732 nan 8.230 nan 0.000 0.607 47 G N 0.530 109.331 108.800 0.002 0.000 2.195 47 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.224 47 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.224 47 G C -0.002 174.900 174.900 0.004 0.000 0.990 47 G CA -0.373 44.728 45.100 0.002 0.000 0.639 47 G HN 0.455 nan 8.290 nan 0.000 0.514 48 L N 1.669 122.895 121.223 0.005 0.000 2.259 48 L HA 0.423 4.761 4.340 -0.003 0.000 0.288 48 L C 0.769 177.643 176.870 0.007 0.000 1.051 48 L CA -0.896 53.948 54.840 0.008 0.000 0.824 48 L CB 1.043 43.107 42.059 0.009 0.000 1.206 48 L HN -0.058 nan 8.230 nan 0.000 0.429 49 D N 0.868 121.273 120.400 0.008 0.000 2.110 49 D HA -0.041 4.597 4.640 -0.003 0.000 0.202 49 D C 0.143 176.448 176.300 0.008 0.000 0.975 49 D CA 1.399 55.404 54.000 0.007 0.000 0.839 49 D CB 0.493 41.297 40.800 0.007 0.000 0.996 49 D HN 0.452 nan 8.370 nan 0.000 0.464 50 D N 1.191 121.598 120.400 0.011 0.000 2.438 50 D HA 0.279 4.917 4.640 -0.003 0.000 0.257 50 D C -2.158 174.152 176.300 0.018 0.000 1.148 50 D CA -1.085 52.922 54.000 0.013 0.000 0.902 50 D CB 1.884 42.692 40.800 0.014 0.000 1.062 50 D HN 0.058 nan 8.370 nan 0.000 0.518 51 P HA 0.271 nan 4.420 nan 0.000 0.278 51 P C -0.325 176.972 177.300 -0.005 0.000 1.266 51 P CA -0.484 62.617 63.100 0.001 0.000 0.807 51 P CB 0.617 32.305 31.700 -0.020 0.000 1.094 52 T N 0.309 114.844 114.554 -0.032 0.000 2.727 52 T HA 0.298 4.646 4.350 -0.003 0.000 0.295 52 T C 0.034 174.693 174.700 -0.068 0.000 0.915 52 T CA -0.323 61.756 62.100 -0.034 0.000 1.066 52 T CB -0.200 68.648 68.868 -0.033 0.000 0.891 52 T HN 0.070 nan 8.240 nan 0.000 0.516 53 V N 4.822 124.719 119.914 -0.028 0.000 2.398 53 V HA 0.490 4.609 4.120 -0.003 0.000 0.286 53 V C -0.028 176.059 176.094 -0.012 0.000 1.026 53 V CA -0.689 61.596 62.300 -0.025 0.000 0.868 53 V CB 1.685 33.500 31.823 -0.012 0.000 0.982 53 V HN 0.659 nan 8.190 nan 0.000 0.443 54 V N 5.728 125.635 119.914 -0.013 0.000 2.656 54 V HA 0.627 4.746 4.120 -0.003 0.000 0.307 54 V C -0.295 175.803 176.094 0.006 0.000 1.051 54 V CA -0.916 61.384 62.300 -0.000 0.000 0.893 54 V CB 2.285 34.108 31.823 0.000 0.000 0.999 54 V HN 0.745 nan 8.190 nan 0.000 0.426 55 R N 2.752 123.260 120.500 0.013 0.000 2.474 55 R HA 0.800 5.138 4.340 -0.003 0.000 0.295 55 R C -0.557 175.759 176.300 0.026 0.000 0.980 55 R CA -0.401 55.711 56.100 0.021 0.000 0.934 55 R CB 1.857 32.170 30.300 0.022 0.000 1.101 55 R HN 0.661 nan 8.270 nan 0.000 0.469 56 V N -0.442 119.494 119.914 0.036 0.000 3.158 56 V HA 0.402 4.520 4.120 -0.003 0.000 0.311 56 V C 0.932 177.066 176.094 0.066 0.000 1.181 56 V CA -1.040 61.286 62.300 0.043 0.000 1.054 56 V CB 1.684 33.529 31.823 0.037 0.000 1.085 56 V HN 0.425 nan 8.190 nan 0.000 0.446 57 L N 1.180 122.452 121.223 0.080 0.000 1.971 57 L HA 0.425 4.763 4.340 -0.003 0.000 0.208 57 L C 1.135 178.122 176.870 0.195 0.000 1.083 57 L CA 2.711 57.627 54.840 0.128 0.000 0.753 57 L CB -0.849 41.288 42.059 0.130 0.000 0.893 57 L HN 1.046 nan 8.230 nan 0.000 0.436 58 G N -3.089 105.804 108.800 0.155 0.000 2.667 58 G HA2 0.473 4.431 3.960 -0.003 0.000 0.310 58 G HA3 0.473 4.431 3.960 -0.003 0.000 0.310 58 G C 0.506 175.419 174.900 0.021 0.000 1.259 58 G CA 0.154 45.317 45.100 0.106 0.000 1.019 58 G HN 0.454 nan 8.290 nan 0.000 0.496 59 A N -0.662 122.128 122.820 -0.049 0.000 2.066 59 A HA 0.108 4.426 4.320 -0.003 0.000 0.218 59 A C 2.156 179.704 177.584 -0.059 0.000 1.157 59 A CA 0.797 52.802 52.037 -0.055 0.000 0.670 59 A CB -0.380 18.565 19.000 -0.092 0.000 0.804 59 A HN 0.527 nan 8.150 nan 0.000 0.453 60 I N -0.567 119.961 120.570 -0.070 0.000 2.493 60 I HA -0.179 3.990 4.170 -0.003 0.000 0.254 60 I C 1.887 177.989 176.117 -0.026 0.000 1.160 60 I CA 1.100 62.367 61.300 -0.055 0.000 1.445 60 I CB -0.191 37.774 38.000 -0.059 0.000 1.086 60 I HN 0.264 nan 8.210 nan 0.000 0.433 61 E N 0.666 120.861 120.200 -0.009 0.000 2.482 61 E HA -0.029 4.320 4.350 -0.003 0.000 0.196 61 E C 1.992 178.594 176.600 0.002 0.000 1.047 61 E CA 0.444 56.847 56.400 0.004 0.000 0.869 61 E CB -0.019 29.693 29.700 0.021 0.000 0.836 61 E HN 0.466 nan 8.360 nan 0.000 0.520 62 I N 1.033 121.600 120.570 -0.005 0.000 2.142 62 I HA -0.186 3.983 4.170 -0.003 0.000 0.240 62 I C -0.778 175.335 176.117 -0.006 0.000 1.078 62 I CA 1.009 62.306 61.300 -0.005 0.000 1.343 62 I CB -1.151 36.843 38.000 -0.010 0.000 1.046 62 I HN 0.102 nan 8.210 nan 0.000 0.405 63 P HA -0.165 nan 4.420 nan 0.000 0.216 63 P C 1.978 179.277 177.300 -0.002 0.000 1.150 63 P CA 1.168 64.263 63.100 -0.009 0.000 0.837 63 P CB 0.020 31.711 31.700 -0.014 0.000 0.786 64 V N -0.563 119.351 119.914 -0.000 0.000 2.515 64 V HA -0.152 3.966 4.120 -0.003 0.000 0.250 64 V C 2.108 178.207 176.094 0.009 0.000 1.058 64 V CA 1.633 63.935 62.300 0.004 0.000 1.064 64 V CB -0.666 31.160 31.823 0.004 0.000 0.675 64 V HN -0.087 nan 8.190 nan 0.000 0.461 65 V N 0.139 120.058 119.914 0.009 0.000 2.591 65 V HA -0.043 4.075 4.120 -0.003 0.000 0.249 65 V C 2.670 178.772 176.094 0.014 0.000 1.053 65 V CA 1.538 63.845 62.300 0.013 0.000 1.068 65 V CB -0.816 31.014 31.823 0.012 0.000 0.689 65 V HN 0.578 nan 8.190 nan 0.000 0.462 66 A N -0.668 122.157 122.820 0.008 0.000 1.969 66 A HA -0.248 4.071 4.320 -0.003 0.000 0.218 66 A C 2.228 179.824 177.584 0.019 0.000 1.169 66 A CA 1.737 53.779 52.037 0.007 0.000 0.635 66 A CB -0.434 18.565 19.000 -0.001 0.000 0.810 66 A HN 0.567 nan 8.150 nan 0.000 0.445 67 Q N -0.726 119.084 119.800 0.017 0.000 2.119 67 Q HA -0.233 4.106 4.340 -0.003 0.000 0.201 67 Q C 1.953 177.970 176.000 0.029 0.000 0.972 67 Q CA 1.791 57.606 55.803 0.020 0.000 0.847 67 Q CB -0.074 28.672 28.738 0.013 0.000 0.903 67 Q HN 0.668 nan 8.270 nan 0.000 0.433 68 E N 0.224 120.444 120.200 0.032 0.000 2.072 68 E HA -0.125 4.224 4.350 -0.003 0.000 0.191 68 E C 1.853 178.496 176.600 0.072 0.000 0.985 68 E CA 0.947 57.371 56.400 0.041 0.000 0.801 68 E CB -0.107 29.614 29.700 0.036 0.000 0.750 68 E HN 0.396 nan 8.360 nan 0.000 0.452 69 L N -0.255 121.024 121.223 0.093 0.000 2.201 69 L HA -0.042 4.296 4.340 -0.003 0.000 0.212 69 L C 2.372 179.386 176.870 0.240 0.000 1.105 69 L CA 0.904 55.862 54.840 0.195 0.000 0.775 69 L CB -0.433 41.670 42.059 0.074 0.000 0.913 69 L HN 0.156 nan 8.230 nan 0.000 0.440 70 A N 1.161 124.050 122.820 0.115 0.000 1.972 70 A HA -0.178 4.141 4.320 -0.003 0.000 0.219 70 A C 2.171 179.793 177.584 0.063 0.000 1.169 70 A CA 1.341 53.429 52.037 0.086 0.000 0.635 70 A CB -0.501 18.527 19.000 0.047 0.000 0.810 70 A HN 0.558 nan 8.150 nan 0.000 0.446 71 R N -0.831 119.695 120.500 0.043 0.000 2.363 71 R HA 0.218 4.557 4.340 -0.003 0.000 0.236 71 R C 0.651 176.932 176.300 -0.032 0.000 0.966 71 R CA 0.852 56.956 56.100 0.008 0.000 1.100 71 R CB -0.525 29.779 30.300 0.006 0.000 1.125 71 R HN 0.560 nan 8.270 nan 0.000 0.514 72 N N -0.420 118.239 118.700 -0.069 0.000 1.986 72 N HA 0.040 4.779 4.740 -0.003 0.000 0.227 72 N C -1.011 174.225 175.510 -0.457 0.000 1.387 72 N CA -0.091 52.807 53.050 -0.253 0.000 0.810 72 N CB 0.727 39.019 38.487 -0.325 0.000 1.140 72 N HN 0.217 nan 8.380 nan 0.000 0.504 73 H N -0.858 118.214 119.070 0.003 0.000 2.894 73 H HA 0.305 4.859 4.556 -0.003 0.000 0.368 73 H C -0.344 174.985 175.328 0.002 0.000 1.181 73 H CA -0.640 55.409 56.048 0.002 0.000 1.146 73 H CB 1.684 31.448 29.762 0.002 0.000 1.839 73 H HN -0.083 nan 8.280 nan 0.000 0.557 74 D N 0.215 120.698 120.400 0.139 0.000 2.327 74 D HA 0.231 4.869 4.640 -0.003 0.000 0.205 74 D C 0.051 176.387 176.300 0.060 0.000 0.989 74 D CA 0.554 54.597 54.000 0.072 0.000 0.873 74 D CB 0.739 41.568 40.800 0.049 0.000 0.955 74 D HN 0.471 nan 8.370 nan 0.000 0.515 75 A N 0.552 123.412 122.820 0.067 0.000 2.488 75 A HA 0.568 4.886 4.320 -0.003 0.000 0.298 75 A C -1.058 176.524 177.584 -0.003 0.000 1.044 75 A CA -0.556 51.497 52.037 0.027 0.000 0.693 75 A CB 1.837 20.846 19.000 0.014 0.000 1.272 75 A HN -0.102 nan 8.150 nan 0.000 0.402 76 V N 1.883 121.789 119.914 -0.013 0.000 2.540 76 V HA 0.614 4.732 4.120 -0.003 0.000 0.302 76 V C -0.487 175.588 176.094 -0.032 0.000 1.035 76 V CA -0.666 61.609 62.300 -0.041 0.000 0.873 76 V CB 1.702 33.509 31.823 -0.025 0.000 0.992 76 V HN 0.694 nan 8.190 nan 0.000 0.428 77 V N 3.472 123.361 119.914 -0.042 0.000 2.409 77 V HA 0.775 4.894 4.120 -0.003 0.000 0.291 77 V C 0.342 176.422 176.094 -0.024 0.000 1.020 77 V CA -0.485 61.798 62.300 -0.027 0.000 0.848 77 V CB 1.735 33.542 31.823 -0.026 0.000 0.990 77 V HN 1.029 nan 8.190 nan 0.000 0.430 78 A N 6.624 129.435 122.820 -0.016 0.000 2.292 78 A HA 0.896 5.215 4.320 -0.003 0.000 0.319 78 A C -0.814 176.768 177.584 -0.004 0.000 1.206 78 A CA -0.399 51.631 52.037 -0.011 0.000 0.835 78 A CB 0.526 19.519 19.000 -0.013 0.000 1.164 78 A HN 0.798 nan 8.150 nan 0.000 0.505 79 L N 2.188 123.413 121.223 0.004 0.000 2.386 79 L HA 0.850 5.188 4.340 -0.003 0.000 0.271 79 L C 0.454 177.342 176.870 0.029 0.000 0.993 79 L CA -0.376 54.473 54.840 0.015 0.000 0.819 79 L CB 2.521 44.590 42.059 0.017 0.000 1.294 79 L HN 0.973 nan 8.230 nan 0.000 0.414 80 G N 1.206 110.030 108.800 0.039 0.000 2.441 80 G HA2 0.587 4.545 3.960 -0.003 0.000 0.294 80 G HA3 0.587 4.545 3.960 -0.003 0.000 0.294 80 G C -1.848 173.100 174.900 0.079 0.000 1.393 80 G CA -0.425 44.714 45.100 0.064 0.000 0.796 80 G HN 0.503 nan 8.290 nan 0.000 0.494 81 V N -2.335 117.655 119.914 0.127 0.000 2.686 81 V HA 0.835 4.953 4.120 -0.003 0.000 0.306 81 V C -0.673 175.526 176.094 0.175 0.000 1.065 81 V CA -1.052 61.337 62.300 0.148 0.000 0.894 81 V CB 1.410 33.335 31.823 0.171 0.000 1.004 81 V HN 0.923 nan 8.190 nan 0.000 0.424 82 V N 5.545 125.543 119.914 0.140 0.000 2.409 82 V HA 0.546 4.664 4.120 -0.003 0.000 0.290 82 V C -0.272 176.018 176.094 0.326 0.000 1.017 82 V CA -0.247 62.148 62.300 0.158 0.000 0.841 82 V CB 1.415 33.231 31.823 -0.011 0.000 1.003 82 V HN 0.830 nan 8.190 nan 0.000 0.426 83 I N 3.932 124.681 120.570 0.298 0.000 2.392 83 I HA 0.512 4.680 4.170 -0.003 0.000 0.295 83 I C 0.603 176.817 176.117 0.161 0.000 0.985 83 I CA -0.647 60.757 61.300 0.174 0.000 1.221 83 I CB 1.495 39.534 38.000 0.064 0.000 1.366 83 I HN 0.577 nan 8.210 nan 0.000 0.467 84 R N 4.183 124.564 120.500 -0.199 0.000 2.449 84 R HA 0.308 4.646 4.340 -0.003 0.000 0.296 84 R C 0.243 176.515 176.300 -0.048 0.000 1.047 84 R CA 0.156 56.073 56.100 -0.306 0.000 1.018 84 R CB 0.514 30.396 30.300 -0.696 0.000 0.962 84 R HN 0.888 nan 8.270 nan 0.000 0.428 85 G N 2.044 110.882 108.800 0.063 0.000 2.849 85 G HA2 0.049 4.008 3.960 -0.003 0.000 0.174 85 G HA3 0.049 4.008 3.960 -0.003 0.000 0.174 85 G C -0.129 174.801 174.900 0.050 0.000 1.370 85 G CA -0.386 44.763 45.100 0.081 0.000 1.040 85 G HN 0.681 nan 8.290 nan 0.000 0.582 86 Q N -0.716 119.121 119.800 0.062 0.000 2.319 86 Q HA 0.193 4.531 4.340 -0.003 0.000 0.202 86 Q C 0.499 176.536 176.000 0.062 0.000 0.896 86 Q CA 0.138 55.969 55.803 0.046 0.000 0.942 86 Q CB 0.675 29.435 28.738 0.037 0.000 1.083 86 Q HN 0.582 nan 8.270 nan 0.000 0.510 87 T N -3.330 111.281 114.554 0.095 0.000 2.912 87 T HA 0.359 4.708 4.350 -0.003 0.000 0.288 87 T C -2.218 172.581 174.700 0.166 0.000 1.030 87 T CA -2.097 60.076 62.100 0.121 0.000 1.020 87 T CB 1.523 70.465 68.868 0.124 0.000 1.056 87 T HN -0.188 nan 8.240 nan 0.000 0.480 88 P HA -0.032 nan 4.420 nan 0.000 0.250 88 P C 0.852 178.277 177.300 0.209 0.000 1.239 88 P CA 0.548 63.748 63.100 0.168 0.000 0.756 88 P CB -0.336 31.483 31.700 0.198 0.000 1.013 89 H N -0.609 118.563 119.070 0.169 0.000 2.457 89 H HA -0.165 4.392 4.556 0.002 0.000 0.297 89 H C 1.597 176.983 175.328 0.097 0.000 1.092 89 H CA 1.233 57.380 56.048 0.165 0.000 1.309 89 H CB -0.702 29.127 29.762 0.110 0.000 1.382 89 H HN 0.068 nan 8.280 nan 0.000 0.535 90 F N 0.893 120.811 119.950 -0.054 0.000 2.134 90 F HA -0.202 4.329 4.527 0.006 0.000 0.299 90 F C 1.969 177.628 175.800 -0.235 0.000 1.097 90 F CA 1.846 59.766 58.000 -0.134 0.000 1.264 90 F CB -0.256 38.701 39.000 -0.071 0.000 1.001 90 F HN 0.167 nan 8.300 nan 0.000 0.479 91 D N -0.412 119.781 120.400 -0.345 0.000 2.104 91 D HA -0.229 4.410 4.640 -0.003 0.000 0.194 91 D C 2.044 177.951 176.300 -0.656 0.000 0.994 91 D CA 1.929 55.564 54.000 -0.609 0.000 0.830 91 D CB -0.599 39.704 40.800 -0.829 0.000 0.959 91 D HN 0.405 nan 8.370 nan 0.000 0.452 92 Y N 0.216 120.370 120.300 -0.243 0.000 2.475 92 Y HA 0.019 4.558 4.550 -0.019 0.000 0.289 92 Y C 2.403 178.126 175.900 -0.295 0.000 1.121 92 Y CA -0.073 57.892 58.100 -0.226 0.000 1.257 92 Y CB -0.506 37.857 38.460 -0.161 0.000 1.026 92 Y HN -0.186 nan 8.280 nan 0.000 0.555 93 V N -1.343 118.375 119.914 -0.327 0.000 2.307 93 V HA -0.309 3.809 4.120 -0.003 0.000 0.245 93 V C 2.238 178.146 176.094 -0.309 0.000 1.045 93 V CA 1.796 63.887 62.300 -0.349 0.000 1.024 93 V CB -0.885 30.669 31.823 -0.447 0.000 0.651 93 V HN 0.512 nan 8.190 nan 0.000 0.449 94 C N 0.019 119.064 119.300 -0.425 0.000 2.446 94 C HA -0.126 4.332 4.460 -0.003 0.000 0.277 94 C C 2.516 177.366 174.990 -0.234 0.000 1.275 94 C CA 0.676 59.470 59.018 -0.374 0.000 1.727 94 C CB -1.064 26.343 27.740 -0.554 0.000 2.010 94 C HN 0.587 nan 8.230 nan 0.000 0.486 95 D N 1.164 121.440 120.400 -0.207 0.000 2.149 95 D HA -0.098 4.541 4.640 -0.003 0.000 0.198 95 D C 2.261 178.516 176.300 -0.075 0.000 0.990 95 D CA 1.707 55.642 54.000 -0.110 0.000 0.839 95 D CB -0.480 40.292 40.800 -0.045 0.000 0.948 95 D HN 0.511 nan 8.370 nan 0.000 0.460 96 A N 0.421 123.191 122.820 -0.082 0.000 1.877 96 A HA -0.142 4.177 4.320 -0.003 0.000 0.216 96 A C 2.519 180.063 177.584 -0.067 0.000 1.186 96 A CA 1.331 53.328 52.037 -0.065 0.000 0.620 96 A CB -0.760 18.197 19.000 -0.072 0.000 0.822 96 A HN 0.155 nan 8.150 nan 0.000 0.443 97 V N -0.230 119.630 119.914 -0.089 0.000 2.407 97 V HA -0.225 3.894 4.120 -0.003 0.000 0.248 97 V C 2.716 178.773 176.094 -0.061 0.000 1.055 97 V CA 2.416 64.670 62.300 -0.076 0.000 1.049 97 V CB -1.322 30.445 31.823 -0.092 0.000 0.662 97 V HN 0.610 nan 8.190 nan 0.000 0.455 98 T N -0.234 114.279 114.554 -0.069 0.000 2.595 98 T HA -0.293 4.056 4.350 -0.003 0.000 0.264 98 T C 1.957 176.634 174.700 -0.038 0.000 1.058 98 T CA 2.038 64.106 62.100 -0.053 0.000 1.166 98 T CB -0.302 68.530 68.868 -0.059 0.000 0.863 98 T HN 0.547 nan 8.240 nan 0.000 0.415 99 Q N 0.115 119.893 119.800 -0.035 0.000 2.119 99 Q HA 0.006 4.344 4.340 -0.003 0.000 0.201 99 Q C 2.694 178.681 176.000 -0.021 0.000 0.972 99 Q CA 1.275 57.063 55.803 -0.025 0.000 0.847 99 Q CB -0.445 28.280 28.738 -0.021 0.000 0.903 99 Q HN 0.597 nan 8.270 nan 0.000 0.433 100 G N 1.020 109.805 108.800 -0.025 0.000 2.453 100 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.215 100 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.215 100 G C 1.374 176.264 174.900 -0.017 0.000 1.201 100 G CA 0.519 45.607 45.100 -0.021 0.000 0.784 100 G HN 0.179 nan 8.290 nan 0.000 0.545 101 L N 0.557 121.768 121.223 -0.021 0.000 2.131 101 L HA -0.075 4.263 4.340 -0.003 0.000 0.210 101 L C 3.111 179.974 176.870 -0.012 0.000 1.092 101 L CA 1.440 56.270 54.840 -0.016 0.000 0.759 101 L CB -0.708 41.339 42.059 -0.020 0.000 0.903 101 L HN 0.208 nan 8.230 nan 0.000 0.435 102 T N -1.044 113.501 114.554 -0.014 0.000 2.812 102 T HA -0.159 4.189 4.350 -0.003 0.000 0.264 102 T C 2.044 176.740 174.700 -0.007 0.000 1.042 102 T CA 0.939 63.032 62.100 -0.011 0.000 1.140 102 T CB -0.117 68.743 68.868 -0.013 0.000 0.870 102 T HN 0.269 nan 8.240 nan 0.000 0.445 103 R N 0.813 121.308 120.500 -0.008 0.000 2.090 103 R HA -0.030 4.308 4.340 -0.003 0.000 0.228 103 R C 2.283 178.581 176.300 -0.003 0.000 1.110 103 R CA 0.954 57.050 56.100 -0.005 0.000 0.973 103 R CB -0.472 29.825 30.300 -0.006 0.000 0.869 103 R HN 0.221 nan 8.270 nan 0.000 0.440 104 V N 1.400 121.313 119.914 -0.003 0.000 2.332 104 V HA -0.274 3.845 4.120 -0.003 0.000 0.248 104 V C 2.491 178.587 176.094 0.004 0.000 1.055 104 V CA 2.165 64.466 62.300 0.001 0.000 1.038 104 V CB -0.496 31.328 31.823 0.001 0.000 0.651 104 V HN 0.592 nan 8.190 nan 0.000 0.450 105 S N 0.155 115.856 115.700 0.002 0.000 2.382 105 S HA -0.140 4.328 4.470 -0.003 0.000 0.228 105 S C 1.854 176.456 174.600 0.004 0.000 1.027 105 S CA 1.691 59.893 58.200 0.004 0.000 0.991 105 S CB -0.529 62.671 63.200 0.001 0.000 0.823 105 S HN 0.548 nan 8.310 nan 0.000 0.469 106 L N 0.716 121.940 121.223 0.002 0.000 2.354 106 L HA 0.152 4.490 4.340 -0.003 0.000 0.212 106 L C 2.104 178.976 176.870 0.003 0.000 1.091 106 L CA 0.623 55.465 54.840 0.003 0.000 0.828 106 L CB -0.438 41.622 42.059 0.001 0.000 0.973 106 L HN 0.145 nan 8.230 nan 0.000 0.461 107 D N 0.125 120.527 120.400 0.003 0.000 2.144 107 D HA -0.137 4.501 4.640 -0.003 0.000 0.200 107 D C 2.263 178.566 176.300 0.006 0.000 0.978 107 D CA 1.797 55.799 54.000 0.004 0.000 0.833 107 D CB 0.111 40.913 40.800 0.004 0.000 0.961 107 D HN 0.310 nan 8.370 nan 0.000 0.470 108 S N -1.198 114.507 115.700 0.008 0.000 2.524 108 S HA 0.092 4.561 4.470 -0.003 0.000 0.215 108 S C 0.631 175.238 174.600 0.012 0.000 0.986 108 S CA 0.062 58.269 58.200 0.011 0.000 0.911 108 S CB 0.311 63.521 63.200 0.016 0.000 0.805 108 S HN -0.036 nan 8.310 nan 0.000 0.501 109 S N 1.034 116.740 115.700 0.010 0.000 3.631 109 S HA -0.116 4.353 4.470 -0.003 0.000 0.366 109 S C -0.189 174.419 174.600 0.014 0.000 0.993 109 S CA 0.936 59.143 58.200 0.011 0.000 1.167 109 S CB -2.235 60.971 63.200 0.010 0.000 0.909 109 S HN 0.784 nan 8.310 nan 0.000 0.478 110 T N 2.584 117.147 114.554 0.015 0.000 2.921 110 T HA 0.526 4.874 4.350 -0.003 0.000 0.297 110 T C -2.863 171.845 174.700 0.014 0.000 1.013 110 T CA -1.344 60.768 62.100 0.019 0.000 0.990 110 T CB 2.309 71.194 68.868 0.027 0.000 1.023 110 T HN -0.070 nan 8.240 nan 0.000 0.447 111 P HA 0.300 nan 4.420 nan 0.000 0.271 111 P C -0.913 176.390 177.300 0.006 0.000 1.226 111 P CA -0.417 62.688 63.100 0.008 0.000 0.765 111 P CB 0.375 32.080 31.700 0.008 0.000 0.835 112 I N 2.589 123.160 120.570 0.002 0.000 2.355 112 I HA 0.368 4.536 4.170 -0.003 0.000 0.288 112 I C 0.648 176.762 176.117 -0.006 0.000 0.999 112 I CA -1.435 59.863 61.300 -0.003 0.000 1.163 112 I CB 0.943 38.941 38.000 -0.003 0.000 1.316 112 I HN 0.296 nan 8.210 nan 0.000 0.454 113 A N 5.258 128.073 122.820 -0.008 0.000 2.366 113 A HA 0.290 4.609 4.320 -0.003 0.000 0.272 113 A C 0.267 177.845 177.584 -0.010 0.000 1.135 113 A CA -0.361 51.671 52.037 -0.008 0.000 0.804 113 A CB -0.156 18.839 19.000 -0.008 0.000 1.064 113 A HN 0.791 nan 8.150 nan 0.000 0.499 114 N N 2.066 120.760 118.700 -0.010 0.000 2.469 114 N HA 0.429 5.168 4.740 -0.003 0.000 0.239 114 N C 0.573 176.078 175.510 -0.008 0.000 1.053 114 N CA 0.253 53.296 53.050 -0.012 0.000 0.937 114 N CB 0.516 38.993 38.487 -0.016 0.000 1.163 114 N HN 0.626 nan 8.380 nan 0.000 0.509 115 G N 2.410 111.207 108.800 -0.005 0.000 4.044 115 G HA2 0.196 4.154 3.960 -0.003 0.000 0.297 115 G HA3 0.196 4.154 3.960 -0.003 0.000 0.297 115 G C -0.469 174.434 174.900 0.006 0.000 1.101 115 G CA -0.190 44.911 45.100 0.001 0.000 0.884 115 G HN 0.397 nan 8.290 nan 0.000 0.538 116 V N 2.033 121.947 119.914 0.000 0.000 2.364 116 V HA 0.331 4.449 4.120 -0.003 0.000 0.272 116 V C 0.431 176.531 176.094 0.010 0.000 1.036 116 V CA -0.679 61.623 62.300 0.003 0.000 0.880 116 V CB 1.335 33.148 31.823 -0.017 0.000 0.991 116 V HN 0.215 nan 8.190 nan 0.000 0.460 117 L N 4.949 126.190 121.223 0.030 0.000 2.397 117 L HA 0.434 4.773 4.340 -0.003 0.000 0.271 117 L C 0.619 177.533 176.870 0.072 0.000 1.148 117 L CA 0.034 54.900 54.840 0.043 0.000 0.825 117 L CB 1.288 43.373 42.059 0.043 0.000 1.117 117 L HN 0.813 nan 8.230 nan 0.000 0.456 118 T N -1.193 113.421 114.554 0.100 0.000 2.934 118 T HA 0.528 4.876 4.350 -0.003 0.000 0.328 118 T C -0.226 174.600 174.700 0.211 0.000 1.068 118 T CA -0.726 61.512 62.100 0.229 0.000 1.018 118 T CB 1.123 70.109 68.868 0.197 0.000 1.009 118 T HN 0.683 nan 8.240 nan 0.000 0.471 119 T N 0.624 115.273 114.554 0.159 0.000 2.916 119 T HA 0.513 4.862 4.350 -0.003 0.000 0.292 119 T C 0.648 175.235 174.700 -0.189 0.000 1.064 119 T CA -1.019 61.076 62.100 -0.009 0.000 1.011 119 T CB 1.833 70.691 68.868 -0.015 0.000 1.152 119 T HN 0.304 nan 8.240 nan 0.000 0.510 120 N N 0.689 119.274 118.700 -0.190 0.000 2.220 120 N HA 0.048 4.787 4.740 -0.003 0.000 0.182 120 N C 1.059 176.472 175.510 -0.163 0.000 1.023 120 N CA 1.369 54.272 53.050 -0.244 0.000 0.856 120 N CB 0.047 38.428 38.487 -0.175 0.000 0.997 120 N HN 0.918 nan 8.380 nan 0.000 0.429 121 T N -2.190 112.302 114.554 -0.104 0.000 2.949 121 T HA 0.287 4.636 4.350 -0.003 0.000 0.287 121 T C 0.840 175.500 174.700 -0.067 0.000 1.034 121 T CA -0.744 61.312 62.100 -0.073 0.000 1.018 121 T CB 2.680 71.515 68.868 -0.055 0.000 1.135 121 T HN -0.019 nan 8.240 nan 0.000 0.532 122 E N -0.154 120.010 120.200 -0.060 0.000 2.216 122 E HA -0.110 4.238 4.350 -0.003 0.000 0.192 122 E C 1.772 178.340 176.600 -0.053 0.000 0.988 122 E CA 0.665 57.022 56.400 -0.072 0.000 0.834 122 E CB 0.075 29.739 29.700 -0.060 0.000 0.772 122 E HN 0.771 nan 8.360 nan 0.000 0.479 123 E N 0.372 120.549 120.200 -0.038 0.000 2.051 123 E HA -0.231 4.118 4.350 -0.003 0.000 0.192 123 E C 2.186 178.770 176.600 -0.027 0.000 0.991 123 E CA 1.222 57.605 56.400 -0.028 0.000 0.799 123 E CB 0.030 29.716 29.700 -0.023 0.000 0.748 123 E HN 0.334 nan 8.360 nan 0.000 0.449 124 Q N 0.015 119.797 119.800 -0.031 0.000 2.096 124 Q HA -0.197 4.141 4.340 -0.003 0.000 0.204 124 Q C 2.169 178.157 176.000 -0.021 0.000 0.982 124 Q CA 1.547 57.335 55.803 -0.025 0.000 0.850 124 Q CB -0.219 28.501 28.738 -0.030 0.000 0.901 124 Q HN 0.233 nan 8.270 nan 0.000 0.422 125 A N 0.681 123.484 122.820 -0.029 0.000 1.933 125 A HA -0.158 4.161 4.320 -0.003 0.000 0.218 125 A C 2.046 179.619 177.584 -0.018 0.000 1.175 125 A CA 1.166 53.188 52.037 -0.025 0.000 0.628 125 A CB -0.588 18.381 19.000 -0.053 0.000 0.814 125 A HN 0.294 nan 8.150 nan 0.000 0.444 126 L N -0.989 120.221 121.223 -0.022 0.000 2.156 126 L HA -0.127 4.212 4.340 -0.003 0.000 0.208 126 L C 2.094 178.960 176.870 -0.007 0.000 1.095 126 L CA 1.396 56.229 54.840 -0.012 0.000 0.770 126 L CB -0.399 41.652 42.059 -0.014 0.000 0.914 126 L HN 0.272 nan 8.230 nan 0.000 0.439 127 D N 0.139 120.534 120.400 -0.009 0.000 2.312 127 D HA -0.082 4.557 4.640 -0.003 0.000 0.211 127 D C 1.480 177.779 176.300 -0.003 0.000 0.964 127 D CA 0.759 54.756 54.000 -0.006 0.000 0.877 127 D CB 0.280 41.075 40.800 -0.008 0.000 0.924 127 D HN 0.180 nan 8.370 nan 0.000 0.515 128 R N -0.630 119.869 120.500 -0.001 0.000 2.586 128 R HA 0.452 4.791 4.340 -0.003 0.000 0.336 128 R C 0.612 176.915 176.300 0.006 0.000 1.060 128 R CA 0.066 56.168 56.100 0.002 0.000 1.079 128 R CB 1.067 31.369 30.300 0.004 0.000 1.317 128 R HN -0.041 nan 8.270 nan 0.000 0.568 129 A N 0.471 123.295 122.820 0.006 0.000 2.343 129 A HA 0.365 4.683 4.320 -0.003 0.000 0.223 129 A C 1.303 178.892 177.584 0.009 0.000 1.214 129 A CA 0.423 52.466 52.037 0.010 0.000 0.900 129 A CB 0.389 19.396 19.000 0.012 0.000 0.942 129 A HN 0.368 nan 8.150 nan 0.000 0.507 130 G N -0.361 108.443 108.800 0.006 0.000 2.149 130 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.235 130 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.235 130 G C 0.061 174.964 174.900 0.005 0.000 1.018 130 G CA 0.289 45.392 45.100 0.005 0.000 0.728 130 G HN 0.414 nan 8.290 nan 0.000 0.508 131 L N -0.531 120.695 121.223 0.005 0.000 2.466 131 L HA 0.306 4.645 4.340 -0.003 0.000 0.257 131 L C 0.004 176.876 176.870 0.003 0.000 1.189 131 L CA -1.733 53.109 54.840 0.005 0.000 0.813 131 L CB 0.360 42.422 42.059 0.004 0.000 1.118 131 L HN -0.098 nan 8.230 nan 0.000 0.471 132 P HA -0.210 nan 4.420 nan 0.000 0.222 132 P C 0.628 177.929 177.300 0.001 0.000 1.155 132 P CA 1.718 64.819 63.100 0.002 0.000 0.890 132 P CB -0.110 31.591 31.700 0.002 0.000 0.790 133 T N -5.657 108.898 114.554 0.001 0.000 3.355 133 T HA 0.387 4.736 4.350 -0.003 0.000 0.276 133 T C 0.241 174.941 174.700 -0.001 0.000 1.003 133 T CA -0.514 61.586 62.100 -0.000 0.000 0.943 133 T CB -0.389 68.479 68.868 -0.001 0.000 1.158 133 T HN -0.181 nan 8.240 nan 0.000 0.513 134 S N 0.854 116.554 115.700 -0.000 0.000 2.610 134 S HA 0.655 5.124 4.470 -0.003 0.000 0.273 134 S C 1.597 176.196 174.600 -0.001 0.000 1.274 134 S CA -0.371 57.829 58.200 -0.001 0.000 1.023 134 S CB 1.264 64.464 63.200 0.001 0.000 0.962 134 S HN 0.577 nan 8.310 nan 0.000 0.523 135 A N 1.563 124.382 122.820 -0.002 0.000 1.968 135 A HA 0.102 4.421 4.320 -0.003 0.000 0.217 135 A C 0.726 178.310 177.584 -0.001 0.000 1.169 135 A CA 1.004 53.040 52.037 -0.002 0.000 0.638 135 A CB -0.299 18.699 19.000 -0.003 0.000 0.812 135 A HN 0.892 nan 8.150 nan 0.000 0.446 136 E N -2.419 117.781 120.200 0.000 0.000 2.449 136 E HA 0.510 4.858 4.350 -0.003 0.000 0.278 136 E C -2.005 174.597 176.600 0.002 0.000 1.059 136 E CA -0.885 55.516 56.400 0.001 0.000 0.854 136 E CB 0.703 30.404 29.700 0.001 0.000 1.465 136 E HN -0.104 nan 8.360 nan 0.000 0.462 137 D N -0.167 120.235 120.400 0.003 0.000 2.402 137 D HA 0.215 4.854 4.640 -0.003 0.000 0.252 137 D C -0.136 176.166 176.300 0.005 0.000 1.294 137 D CA -0.566 53.436 54.000 0.004 0.000 0.948 137 D CB 1.331 42.133 40.800 0.004 0.000 1.202 137 D HN 0.417 nan 8.370 nan 0.000 0.561 138 K N 1.724 122.128 120.400 0.006 0.000 2.228 138 K HA 0.048 4.367 4.320 -0.003 0.000 0.202 138 K C 1.762 178.365 176.600 0.006 0.000 1.051 138 K CA 0.699 56.989 56.287 0.006 0.000 0.960 138 K CB 0.055 32.560 32.500 0.008 0.000 0.743 138 K HN 0.489 nan 8.250 nan 0.000 0.458 139 G N 1.470 110.275 108.800 0.007 0.000 2.408 139 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.217 139 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.217 139 G C 1.682 176.584 174.900 0.003 0.000 1.150 139 G CA 0.990 46.094 45.100 0.006 0.000 0.776 139 G HN 0.353 nan 8.290 nan 0.000 0.542 140 A N 0.352 123.174 122.820 0.003 0.000 1.897 140 A HA 0.017 4.335 4.320 -0.003 0.000 0.215 140 A C 2.307 179.892 177.584 0.001 0.000 1.181 140 A CA 1.739 53.777 52.037 0.002 0.000 0.620 140 A CB -0.365 18.637 19.000 0.002 0.000 0.821 140 A HN 0.410 nan 8.150 nan 0.000 0.443 141 Q N -0.421 119.379 119.800 0.001 0.000 2.061 141 Q HA -0.137 4.201 4.340 -0.003 0.000 0.204 141 Q C 2.380 178.380 176.000 -0.000 0.000 0.984 141 Q CA 1.641 57.444 55.803 0.001 0.000 0.846 141 Q CB -0.418 28.321 28.738 0.001 0.000 0.902 141 Q HN 0.675 nan 8.270 nan 0.000 0.421 142 A N 0.283 123.103 122.820 -0.000 0.000 1.972 142 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 142 A C 2.161 179.743 177.584 -0.004 0.000 1.169 142 A CA 1.794 53.829 52.037 -0.002 0.000 0.635 142 A CB -0.672 18.327 19.000 -0.002 0.000 0.810 142 A HN 0.358 nan 8.150 nan 0.000 0.446 143 T N -0.593 113.959 114.554 -0.004 0.000 2.904 143 T HA -0.039 4.310 4.350 -0.003 0.000 0.267 143 T C 1.786 176.484 174.700 -0.003 0.000 1.059 143 T CA 1.279 63.376 62.100 -0.005 0.000 1.137 143 T CB -0.242 68.623 68.868 -0.005 0.000 0.879 143 T HN 0.164 nan 8.240 nan 0.000 0.467 144 V N 1.784 121.697 119.914 -0.002 0.000 2.427 144 V HA -0.088 4.030 4.120 -0.003 0.000 0.248 144 V C 2.923 179.017 176.094 -0.001 0.000 1.051 144 V CA 1.456 63.755 62.300 -0.001 0.000 1.048 144 V CB -1.186 30.637 31.823 -0.000 0.000 0.666 144 V HN 0.518 nan 8.190 nan 0.000 0.456 145 A N 0.133 122.952 122.820 -0.001 0.000 1.902 145 A HA -0.077 4.242 4.320 -0.003 0.000 0.217 145 A C 2.396 179.980 177.584 -0.000 0.000 1.181 145 A CA 2.068 54.105 52.037 -0.001 0.000 0.623 145 A CB -0.637 18.362 19.000 -0.001 0.000 0.818 145 A HN 0.548 nan 8.150 nan 0.000 0.443 146 A N -0.364 122.455 122.820 -0.001 0.000 1.898 146 A HA 0.111 4.429 4.320 -0.003 0.000 0.214 146 A C 2.143 179.729 177.584 0.002 0.000 1.183 146 A CA 1.240 53.276 52.037 -0.001 0.000 0.622 146 A CB -0.534 18.464 19.000 -0.004 0.000 0.824 146 A HN 0.441 nan 8.150 nan 0.000 0.444 147 L N -0.655 120.569 121.223 0.001 0.000 2.056 147 L HA -0.154 4.185 4.340 -0.003 0.000 0.207 147 L C 3.052 179.923 176.870 0.002 0.000 1.078 147 L CA 1.076 55.918 54.840 0.003 0.000 0.749 147 L CB -0.592 41.468 42.059 0.001 0.000 0.901 147 L HN 0.416 nan 8.230 nan 0.000 0.433 148 A N -0.282 122.539 122.820 0.002 0.000 1.930 148 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 148 A C 2.331 179.917 177.584 0.003 0.000 1.175 148 A CA 2.154 54.192 52.037 0.002 0.000 0.627 148 A CB -0.794 18.206 19.000 0.001 0.000 0.815 148 A HN 0.398 nan 8.150 nan 0.000 0.443 149 T N 0.021 114.577 114.554 0.004 0.000 2.951 149 T HA 0.151 4.499 4.350 -0.003 0.000 0.268 149 T C 2.097 176.802 174.700 0.008 0.000 1.073 149 T CA 1.044 63.148 62.100 0.006 0.000 1.134 149 T CB -0.211 68.660 68.868 0.005 0.000 0.884 149 T HN 0.550 nan 8.240 nan 0.000 0.479 150 A N 1.312 124.136 122.820 0.008 0.000 1.929 150 A HA 0.138 4.457 4.320 -0.003 0.000 0.216 150 A C 2.219 179.808 177.584 0.007 0.000 1.176 150 A CA 0.886 52.929 52.037 0.010 0.000 0.628 150 A CB -0.680 18.327 19.000 0.013 0.000 0.816 150 A HN 0.452 nan 8.150 nan 0.000 0.444 151 L N -0.518 120.707 121.223 0.003 0.000 2.156 151 L HA -0.125 4.214 4.340 -0.003 0.000 0.208 151 L C 2.703 179.573 176.870 -0.000 0.000 1.095 151 L CA 1.602 56.440 54.840 -0.003 0.000 0.770 151 L CB -0.665 41.391 42.059 -0.006 0.000 0.914 151 L HN 0.373 nan 8.230 nan 0.000 0.439 152 T N 0.090 114.648 114.554 0.006 0.000 2.777 152 T HA -0.134 4.214 4.350 -0.003 0.000 0.266 152 T C 1.947 176.659 174.700 0.019 0.000 1.040 152 T CA 1.077 63.184 62.100 0.012 0.000 1.141 152 T CB -0.264 68.611 68.868 0.011 0.000 0.868 152 T HN 0.176 nan 8.240 nan 0.000 0.444 153 L N 0.222 121.456 121.223 0.018 0.000 2.131 153 L HA -0.034 4.304 4.340 -0.003 0.000 0.210 153 L C 2.922 179.812 176.870 0.034 0.000 1.092 153 L CA 1.173 56.028 54.840 0.024 0.000 0.759 153 L CB -0.422 41.649 42.059 0.020 0.000 0.903 153 L HN 0.129 nan 8.230 nan 0.000 0.435 154 R N -0.129 120.386 120.500 0.025 0.000 2.081 154 R HA -0.210 4.129 4.340 -0.003 0.000 0.235 154 R C 2.288 178.619 176.300 0.052 0.000 1.131 154 R CA 1.541 57.656 56.100 0.024 0.000 0.960 154 R CB -0.051 30.240 30.300 -0.014 0.000 0.856 154 R HN 0.217 nan 8.270 nan 0.000 0.436 155 E N 0.736 120.961 120.200 0.041 0.000 2.072 155 E HA -0.148 4.200 4.350 -0.003 0.000 0.191 155 E C 1.789 178.493 176.600 0.173 0.000 0.985 155 E CA 1.283 57.744 56.400 0.101 0.000 0.801 155 E CB -0.225 29.507 29.700 0.053 0.000 0.750 155 E HN 0.282 nan 8.360 nan 0.000 0.452 156 L N -0.008 121.271 121.223 0.093 0.000 2.046 156 L HA -0.075 4.264 4.340 -0.003 0.000 0.208 156 L C 1.774 178.682 176.870 0.063 0.000 1.077 156 L CA 0.906 55.785 54.840 0.065 0.000 0.747 156 L CB -0.283 41.799 42.059 0.038 0.000 0.896 156 L HN 0.008 nan 8.230 nan 0.000 0.432 157 R N -0.248 120.303 120.500 0.084 0.000 2.652 157 R HA 0.409 4.748 4.340 -0.003 0.000 0.272 157 R C 0.127 176.482 176.300 0.092 0.000 1.162 157 R CA -0.165 55.978 56.100 0.071 0.000 1.199 157 R CB 0.237 30.574 30.300 0.063 0.000 1.166 157 R HN 0.085 nan 8.270 nan 0.000 0.597 158 A N 1.903 124.751 122.820 0.047 0.000 2.404 158 A HA 0.230 4.548 4.320 -0.003 0.000 0.273 158 A C -0.555 177.068 177.584 0.066 0.000 1.144 158 A CA -0.064 51.967 52.037 -0.010 0.000 0.806 158 A CB -0.145 18.847 19.000 -0.013 0.000 1.080 158 A HN 0.834 nan 8.150 nan 0.000 0.509 159 H N 0.315 119.386 119.070 0.001 0.000 3.037 159 H HA 0.528 5.082 4.556 -0.003 0.000 0.355 159 H C -0.434 174.894 175.328 0.000 0.000 1.263 159 H CA -0.538 55.510 56.048 0.001 0.000 1.129 159 H CB 0.470 30.233 29.762 0.001 0.000 1.861 159 H HN 0.447 nan 8.280 nan 0.000 0.546 160 S N 0.000 115.767 115.700 0.112 0.000 2.498 160 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 160 S CA 0.000 58.231 58.200 0.052 0.000 1.107 160 S CB 0.000 63.233 63.200 0.055 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517