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 2vi5_1_F 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 53.997 54.000 -0.005 0.000 0.868 14 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 15 A N 1.403 124.221 122.820 -0.004 0.000 2.639 15 A HA 0.324 4.644 4.320 -0.001 0.000 0.221 15 A C 1.018 178.603 177.584 0.000 0.000 0.879 15 A CA 0.516 52.552 52.037 -0.002 0.000 1.189 15 A CB -0.292 18.709 19.000 0.001 0.000 1.231 15 A HN 0.360 nan 8.150 nan 0.000 0.457 16 S N -0.215 115.483 115.700 -0.002 0.000 2.402 16 S HA -0.043 4.427 4.470 -0.001 0.000 0.229 16 S C 1.815 176.416 174.600 0.002 0.000 1.021 16 S CA 2.291 60.491 58.200 0.000 0.000 0.974 16 S CB -0.204 62.994 63.200 -0.002 0.000 0.800 16 S HN 0.951 nan 8.310 nan 0.000 0.484 17 G N 0.550 109.349 108.800 -0.003 0.000 2.623 17 G HA2 0.194 4.153 3.960 -0.001 0.000 0.214 17 G HA3 0.194 4.153 3.960 -0.001 0.000 0.214 17 G C 0.340 175.243 174.900 0.004 0.000 1.138 17 G CA 0.166 45.264 45.100 -0.003 0.000 0.794 17 G HN 0.416 nan 8.290 nan 0.000 0.535 18 V N 1.366 121.286 119.914 0.009 0.000 2.655 18 V HA 0.169 4.289 4.120 -0.001 0.000 0.300 18 V C 0.380 176.497 176.094 0.039 0.000 1.044 18 V CA -0.152 62.160 62.300 0.020 0.000 1.095 18 V CB 0.846 32.680 31.823 0.018 0.000 0.952 18 V HN 0.246 nan 8.190 nan 0.000 0.485 19 R N 4.046 124.582 120.500 0.060 0.000 2.198 19 R HA 0.479 4.819 4.340 -0.001 0.000 0.339 19 R C -0.835 175.569 176.300 0.175 0.000 1.020 19 R CA -0.677 55.495 56.100 0.120 0.000 0.864 19 R CB 0.995 31.349 30.300 0.090 0.000 1.105 19 R HN 0.499 nan 8.270 nan 0.000 0.463 20 L N 2.513 123.812 121.223 0.127 0.000 2.307 20 L HA 0.618 4.958 4.340 -0.001 0.000 0.284 20 L C -0.828 175.959 176.870 -0.138 0.000 1.023 20 L CA -0.295 54.557 54.840 0.021 0.000 0.810 20 L CB 1.703 43.763 42.059 0.002 0.000 1.231 20 L HN 0.700 nan 8.230 nan 0.000 0.423 21 A N 6.048 128.687 122.820 -0.301 0.000 2.350 21 A HA 0.851 5.171 4.320 -0.001 0.000 0.324 21 A C -0.949 176.515 177.584 -0.200 0.000 1.118 21 A CA -0.518 51.244 52.037 -0.457 0.000 0.783 21 A CB 0.818 19.342 19.000 -0.793 0.000 1.236 21 A HN 0.673 nan 8.150 nan 0.000 0.457 22 I N 2.084 122.565 120.570 -0.149 0.000 2.439 22 I HA 0.403 4.573 4.170 -0.001 0.000 0.285 22 I C -0.652 175.428 176.117 -0.061 0.000 1.021 22 I CA -0.868 60.385 61.300 -0.079 0.000 1.091 22 I CB 1.888 39.859 38.000 -0.049 0.000 1.242 22 I HN 0.372 nan 8.210 nan 0.000 0.439 23 V N 6.371 126.259 119.914 -0.043 0.000 2.370 23 V HA 0.863 4.982 4.120 -0.001 0.000 0.283 23 V C -0.250 175.841 176.094 -0.005 0.000 1.023 23 V CA -0.055 62.232 62.300 -0.022 0.000 0.857 23 V CB 1.330 33.142 31.823 -0.019 0.000 0.985 23 V HN 0.822 nan 8.190 nan 0.000 0.443 24 A N 5.310 128.135 122.820 0.007 0.000 2.343 24 A HA 0.816 5.135 4.320 -0.001 0.000 0.308 24 A C 0.127 177.734 177.584 0.039 0.000 1.092 24 A CA -0.099 51.951 52.037 0.023 0.000 0.751 24 A CB 1.534 20.547 19.000 0.022 0.000 1.203 24 A HN 1.369 nan 8.150 nan 0.000 0.452 25 S N 1.566 117.300 115.700 0.056 0.000 2.617 25 S HA 0.429 4.899 4.470 -0.001 0.000 0.259 25 S C 0.677 175.342 174.600 0.108 0.000 1.301 25 S CA 0.316 58.568 58.200 0.087 0.000 0.984 25 S CB 1.091 64.351 63.200 0.099 0.000 0.954 25 S HN 0.704 nan 8.310 nan 0.000 0.572 26 S N -1.661 114.124 115.700 0.142 0.000 2.559 26 S HA 0.181 4.651 4.470 -0.001 0.000 0.226 26 S C -0.469 174.189 174.600 0.097 0.000 1.030 26 S CA -0.567 57.691 58.200 0.098 0.000 0.956 26 S CB -0.214 63.015 63.200 0.048 0.000 0.900 26 S HN 0.715 nan 8.310 nan 0.000 0.510 27 W N 5.216 126.490 121.300 -0.044 0.000 2.692 27 W HA 0.166 4.826 4.660 -0.001 0.000 0.339 27 W C 0.215 176.639 176.519 -0.158 0.000 1.415 27 W CA 1.120 58.366 57.345 -0.165 0.000 1.389 27 W CB -0.540 28.825 29.460 -0.159 0.000 1.492 27 W HN 0.395 nan 8.180 nan 0.000 0.545 28 H N 1.814 120.957 119.070 0.122 0.000 3.215 28 H HA -0.129 4.427 4.556 -0.001 0.000 0.335 28 H C 1.352 176.711 175.328 0.053 0.000 1.360 28 H CA 0.386 56.487 56.048 0.089 0.000 1.283 28 H CB -1.487 28.363 29.762 0.145 0.000 1.425 28 H HN 0.719 nan 8.280 nan 0.000 0.455 29 G N 1.045 109.888 108.800 0.071 0.000 2.513 29 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.219 29 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.219 29 G C 1.632 176.565 174.900 0.054 0.000 1.160 29 G CA 1.304 46.430 45.100 0.044 0.000 0.767 29 G HN 0.512 nan 8.290 nan 0.000 0.571 30 K N 0.116 120.549 120.400 0.055 0.000 2.032 30 K HA -0.056 4.263 4.320 -0.001 0.000 0.209 30 K C 2.540 179.170 176.600 0.050 0.000 1.048 30 K CA 1.444 57.757 56.287 0.044 0.000 0.927 30 K CB -0.268 32.255 32.500 0.038 0.000 0.712 30 K HN 0.433 nan 8.250 nan 0.000 0.441 31 I N 0.460 121.072 120.570 0.071 0.000 2.353 31 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 31 I C 2.479 178.636 176.117 0.066 0.000 1.119 31 I CA 0.580 61.918 61.300 0.062 0.000 1.417 31 I CB -0.296 37.742 38.000 0.063 0.000 1.078 31 I HN 0.276 nan 8.210 nan 0.000 0.421 32 C N 0.880 120.233 119.300 0.088 0.000 2.425 32 C HA -0.146 4.313 4.460 -0.001 0.000 0.277 32 C C 2.425 177.444 174.990 0.049 0.000 1.280 32 C CA 0.907 59.971 59.018 0.077 0.000 1.744 32 C CB -0.957 26.840 27.740 0.094 0.000 1.989 32 C HN 0.510 nan 8.230 nan 0.000 0.491 33 D N 0.895 121.320 120.400 0.041 0.000 2.144 33 D HA -0.032 4.607 4.640 -0.001 0.000 0.200 33 D C 2.258 178.572 176.300 0.023 0.000 0.978 33 D CA 1.466 55.482 54.000 0.027 0.000 0.833 33 D CB -0.454 40.359 40.800 0.022 0.000 0.961 33 D HN 0.483 nan 8.370 nan 0.000 0.470 34 A N 0.466 123.302 122.820 0.025 0.000 1.898 34 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 34 A C 2.300 179.895 177.584 0.019 0.000 1.181 34 A CA 0.860 52.909 52.037 0.020 0.000 0.620 34 A CB -0.755 18.257 19.000 0.020 0.000 0.819 34 A HN 0.199 nan 8.150 nan 0.000 0.442 35 L N -1.116 120.121 121.223 0.024 0.000 2.046 35 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 35 L C 2.524 179.403 176.870 0.015 0.000 1.077 35 L CA 1.114 55.967 54.840 0.021 0.000 0.747 35 L CB -0.473 41.602 42.059 0.027 0.000 0.896 35 L HN 0.451 nan 8.230 nan 0.000 0.432 36 L N 0.103 121.336 121.223 0.017 0.000 2.093 36 L HA -0.210 4.129 4.340 -0.001 0.000 0.208 36 L C 1.995 178.870 176.870 0.007 0.000 1.085 36 L CA 1.850 56.697 54.840 0.011 0.000 0.755 36 L CB -0.575 41.491 42.059 0.012 0.000 0.904 36 L HN 0.223 nan 8.230 nan 0.000 0.435 37 D N -0.917 119.489 120.400 0.009 0.000 2.104 37 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 37 D C 2.176 178.479 176.300 0.006 0.000 0.994 37 D CA 1.509 55.513 54.000 0.007 0.000 0.830 37 D CB -0.423 40.382 40.800 0.008 0.000 0.959 37 D HN 0.386 nan 8.370 nan 0.000 0.452 38 G N -0.083 108.721 108.800 0.007 0.000 2.422 38 G HA2 -0.159 3.801 3.960 -0.001 0.000 0.218 38 G HA3 -0.159 3.801 3.960 -0.001 0.000 0.218 38 G C 1.695 176.597 174.900 0.003 0.000 1.146 38 G CA 1.133 46.236 45.100 0.005 0.000 0.769 38 G HN 0.440 nan 8.290 nan 0.000 0.547 39 A N 0.902 123.724 122.820 0.003 0.000 1.877 39 A HA -0.003 4.317 4.320 -0.001 0.000 0.216 39 A C 2.437 180.019 177.584 -0.002 0.000 1.186 39 A CA 1.624 53.661 52.037 -0.001 0.000 0.620 39 A CB -0.415 18.584 19.000 -0.003 0.000 0.822 39 A HN 0.337 nan 8.150 nan 0.000 0.443 40 R N -0.351 120.149 120.500 -0.001 0.000 2.096 40 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 40 R C 2.224 178.525 176.300 0.000 0.000 1.127 40 R CA 1.584 57.684 56.100 -0.001 0.000 0.968 40 R CB -0.238 30.062 30.300 -0.000 0.000 0.861 40 R HN 0.509 nan 8.270 nan 0.000 0.440 41 K N 0.082 120.483 120.400 0.001 0.000 2.057 41 K HA -0.087 4.233 4.320 -0.001 0.000 0.206 41 K C 2.061 178.662 176.600 0.002 0.000 1.050 41 K CA 1.262 57.550 56.287 0.002 0.000 0.935 41 K CB -0.064 32.438 32.500 0.003 0.000 0.715 41 K HN -0.009 nan 8.250 nan 0.000 0.439 42 V N 1.428 121.343 119.914 0.001 0.000 2.343 42 V HA -0.266 3.853 4.120 -0.001 0.000 0.247 42 V C 2.350 178.444 176.094 0.001 0.000 1.051 42 V CA 2.029 64.330 62.300 0.001 0.000 1.036 42 V CB -0.677 31.146 31.823 0.001 0.000 0.654 42 V HN 0.363 nan 8.190 nan 0.000 0.451 43 A N 0.146 122.966 122.820 0.000 0.000 1.865 43 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 43 A C 2.423 180.008 177.584 0.002 0.000 1.191 43 A CA 2.397 54.434 52.037 0.001 0.000 0.623 43 A CB -0.926 18.074 19.000 -0.001 0.000 0.826 43 A HN 0.592 nan 8.150 nan 0.000 0.444 44 A N -0.760 122.061 122.820 0.002 0.000 1.969 44 A HA 0.161 4.481 4.320 -0.001 0.000 0.218 44 A C 2.358 179.943 177.584 0.002 0.000 1.169 44 A CA 1.803 53.842 52.037 0.003 0.000 0.635 44 A CB -1.263 17.738 19.000 0.003 0.000 0.810 44 A HN 0.782 nan 8.150 nan 0.000 0.445 45 G N -1.406 107.395 108.800 0.002 0.000 2.443 45 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.219 45 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.219 45 G C 1.167 176.068 174.900 0.001 0.000 1.131 45 G CA 1.289 46.390 45.100 0.002 0.000 0.775 45 G HN 0.521 nan 8.290 nan 0.000 0.547 46 C N 0.548 119.849 119.300 0.002 0.000 2.625 46 C HA 0.545 5.004 4.460 -0.001 0.000 0.285 46 C C 1.960 176.951 174.990 0.002 0.000 1.279 46 C CA -0.112 58.907 59.018 0.001 0.000 1.698 46 C CB -0.943 26.798 27.740 0.002 0.000 1.821 46 C HN 0.770 nan 8.230 nan 0.000 0.600 47 G N 0.662 109.464 108.800 0.002 0.000 2.131 47 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.223 47 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.223 47 G C -0.365 174.538 174.900 0.005 0.000 0.990 47 G CA -0.257 44.844 45.100 0.003 0.000 0.671 47 G HN 0.438 nan 8.290 nan 0.000 0.521 48 L N 1.044 122.271 121.223 0.006 0.000 2.356 48 L HA 0.506 4.845 4.340 -0.001 0.000 0.264 48 L C 0.632 177.506 176.870 0.008 0.000 1.029 48 L CA -0.553 54.292 54.840 0.009 0.000 0.897 48 L CB 1.487 43.553 42.059 0.011 0.000 1.256 48 L HN -0.069 nan 8.230 nan 0.000 0.444 49 D N 0.200 120.605 120.400 0.008 0.000 2.234 49 D HA -0.076 4.564 4.640 -0.001 0.000 0.205 49 D C 0.395 176.700 176.300 0.008 0.000 0.962 49 D CA 1.247 55.251 54.000 0.007 0.000 0.855 49 D CB 0.443 41.246 40.800 0.006 0.000 0.951 49 D HN 0.412 nan 8.370 nan 0.000 0.500 50 D N 0.784 121.191 120.400 0.012 0.000 2.412 50 D HA 0.156 4.795 4.640 -0.001 0.000 0.276 50 D C -2.433 173.879 176.300 0.020 0.000 1.196 50 D CA -1.396 52.612 54.000 0.015 0.000 0.905 50 D CB 1.441 42.252 40.800 0.017 0.000 1.081 50 D HN 0.002 nan 8.370 nan 0.000 0.502 51 P HA 0.210 nan 4.420 nan 0.000 0.276 51 P C -0.277 177.016 177.300 -0.012 0.000 1.244 51 P CA -0.336 62.765 63.100 0.001 0.000 0.801 51 P CB 0.856 32.544 31.700 -0.019 0.000 1.006 52 T N 1.016 115.545 114.554 -0.042 0.000 2.751 52 T HA 0.217 4.567 4.350 -0.001 0.000 0.290 52 T C 0.216 174.861 174.700 -0.091 0.000 0.919 52 T CA -0.074 61.993 62.100 -0.055 0.000 1.136 52 T CB -0.224 68.590 68.868 -0.090 0.000 0.875 52 T HN 0.109 nan 8.240 nan 0.000 0.532 53 V N 5.327 125.216 119.914 -0.041 0.000 2.384 53 V HA 0.447 4.566 4.120 -0.001 0.000 0.287 53 V C 0.001 176.083 176.094 -0.020 0.000 1.020 53 V CA -0.688 61.591 62.300 -0.035 0.000 0.850 53 V CB 1.648 33.460 31.823 -0.018 0.000 0.987 53 V HN 0.650 nan 8.190 nan 0.000 0.436 54 V N 5.757 125.658 119.914 -0.023 0.000 2.604 54 V HA 0.659 4.778 4.120 -0.001 0.000 0.305 54 V C -0.280 175.814 176.094 0.001 0.000 1.043 54 V CA -0.951 61.345 62.300 -0.007 0.000 0.888 54 V CB 2.275 34.093 31.823 -0.008 0.000 0.995 54 V HN 0.725 nan 8.190 nan 0.000 0.429 55 R N 2.673 123.179 120.500 0.010 0.000 2.460 55 R HA 0.767 5.107 4.340 -0.001 0.000 0.303 55 R C -0.634 175.681 176.300 0.026 0.000 0.968 55 R CA -0.466 55.645 56.100 0.019 0.000 0.889 55 R CB 1.804 32.116 30.300 0.019 0.000 1.123 55 R HN 0.668 nan 8.270 nan 0.000 0.455 56 V N -0.063 119.873 119.914 0.037 0.000 3.113 56 V HA 0.414 4.534 4.120 -0.001 0.000 0.316 56 V C 0.924 177.064 176.094 0.078 0.000 1.125 56 V CA -0.988 61.341 62.300 0.048 0.000 1.026 56 V CB 1.710 33.556 31.823 0.039 0.000 1.080 56 V HN 0.549 nan 8.190 nan 0.000 0.444 57 L N 1.856 123.140 121.223 0.101 0.000 2.007 57 L HA 0.566 4.905 4.340 -0.001 0.000 0.205 57 L C 1.107 178.157 176.870 0.300 0.000 1.073 57 L CA 2.404 57.349 54.840 0.174 0.000 0.744 57 L CB -0.633 41.531 42.059 0.174 0.000 0.898 57 L HN 1.055 nan 8.230 nan 0.000 0.435 58 G N -3.208 105.705 108.800 0.188 0.000 2.685 58 G HA2 0.488 4.448 3.960 -0.001 0.000 0.298 58 G HA3 0.488 4.448 3.960 -0.001 0.000 0.298 58 G C 0.347 175.245 174.900 -0.003 0.000 1.277 58 G CA -0.093 45.042 45.100 0.058 0.000 0.986 58 G HN 0.355 nan 8.290 nan 0.000 0.487 59 A N -0.164 122.616 122.820 -0.067 0.000 2.015 59 A HA 0.038 4.358 4.320 -0.001 0.000 0.219 59 A C 2.145 179.688 177.584 -0.067 0.000 1.163 59 A CA 0.956 52.959 52.037 -0.057 0.000 0.646 59 A CB -0.346 18.604 19.000 -0.083 0.000 0.806 59 A HN 0.508 nan 8.150 nan 0.000 0.448 60 I N -0.181 120.337 120.570 -0.087 0.000 2.454 60 I HA -0.175 3.995 4.170 -0.001 0.000 0.254 60 I C 1.791 177.888 176.117 -0.035 0.000 1.156 60 I CA 1.412 62.670 61.300 -0.069 0.000 1.433 60 I CB -1.122 36.834 38.000 -0.072 0.000 1.082 60 I HN 0.333 nan 8.210 nan 0.000 0.432 61 E N 0.604 120.794 120.200 -0.018 0.000 2.435 61 E HA 0.027 4.377 4.350 -0.001 0.000 0.195 61 E C 2.156 178.757 176.600 0.000 0.000 1.029 61 E CA 0.204 56.605 56.400 0.001 0.000 0.865 61 E CB -0.041 29.671 29.700 0.020 0.000 0.833 61 E HN 0.438 nan 8.360 nan 0.000 0.510 62 I N 1.103 121.668 120.570 -0.007 0.000 2.142 62 I HA -0.188 3.981 4.170 -0.001 0.000 0.240 62 I C -0.775 175.337 176.117 -0.008 0.000 1.078 62 I CA 1.073 62.369 61.300 -0.006 0.000 1.343 62 I CB -1.243 36.751 38.000 -0.010 0.000 1.046 62 I HN 0.096 nan 8.210 nan 0.000 0.405 63 P HA -0.175 nan 4.420 nan 0.000 0.216 63 P C 1.995 179.293 177.300 -0.003 0.000 1.153 63 P CA 1.236 64.330 63.100 -0.011 0.000 0.858 63 P CB 0.006 31.696 31.700 -0.017 0.000 0.789 64 V N -0.628 119.285 119.914 -0.002 0.000 2.515 64 V HA -0.157 3.963 4.120 -0.001 0.000 0.250 64 V C 2.101 178.200 176.094 0.008 0.000 1.058 64 V CA 1.657 63.959 62.300 0.003 0.000 1.064 64 V CB -0.673 31.152 31.823 0.003 0.000 0.675 64 V HN -0.088 nan 8.190 nan 0.000 0.461 65 V N 0.056 119.974 119.914 0.008 0.000 2.535 65 V HA -0.044 4.076 4.120 -0.001 0.000 0.246 65 V C 2.720 178.820 176.094 0.011 0.000 1.045 65 V CA 1.502 63.809 62.300 0.011 0.000 1.058 65 V CB -0.917 30.912 31.823 0.009 0.000 0.689 65 V HN 0.576 nan 8.190 nan 0.000 0.461 66 A N -0.488 122.334 122.820 0.004 0.000 1.940 66 A HA -0.329 3.991 4.320 -0.001 0.000 0.219 66 A C 2.252 179.846 177.584 0.017 0.000 1.176 66 A CA 2.257 54.296 52.037 0.004 0.000 0.631 66 A CB -0.546 18.452 19.000 -0.003 0.000 0.814 66 A HN 0.589 nan 8.150 nan 0.000 0.446 67 Q N -0.898 118.911 119.800 0.015 0.000 2.084 67 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 67 Q C 2.053 178.071 176.000 0.030 0.000 0.978 67 Q CA 1.906 57.721 55.803 0.019 0.000 0.844 67 Q CB -0.118 28.627 28.738 0.012 0.000 0.898 67 Q HN 0.670 nan 8.270 nan 0.000 0.426 68 E N 0.414 120.633 120.200 0.032 0.000 2.072 68 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 68 E C 1.944 178.589 176.600 0.074 0.000 0.985 68 E CA 1.120 57.545 56.400 0.042 0.000 0.801 68 E CB -0.278 29.443 29.700 0.035 0.000 0.750 68 E HN 0.425 nan 8.360 nan 0.000 0.452 69 L N -0.160 121.116 121.223 0.089 0.000 2.093 69 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 69 L C 2.426 179.448 176.870 0.253 0.000 1.085 69 L CA 0.964 55.912 54.840 0.181 0.000 0.755 69 L CB -0.532 41.550 42.059 0.039 0.000 0.904 69 L HN 0.187 nan 8.230 nan 0.000 0.435 70 A N 0.229 123.121 122.820 0.121 0.000 2.070 70 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 70 A C 2.310 179.936 177.584 0.070 0.000 1.159 70 A CA 1.180 53.273 52.037 0.094 0.000 0.656 70 A CB -0.452 18.578 19.000 0.050 0.000 0.800 70 A HN 0.380 nan 8.150 nan 0.000 0.453 71 R N 0.105 120.639 120.500 0.056 0.000 2.189 71 R HA -0.060 4.280 4.340 -0.001 0.000 0.218 71 R C 0.494 176.780 176.300 -0.024 0.000 1.074 71 R CA 1.241 57.351 56.100 0.017 0.000 0.991 71 R CB -0.104 30.204 30.300 0.013 0.000 0.883 71 R HN 0.769 nan 8.270 nan 0.000 0.457 72 N N -0.537 118.124 118.700 -0.064 0.000 2.307 72 N HA 0.020 4.760 4.740 -0.001 0.000 0.248 72 N C -1.036 174.172 175.510 -0.503 0.000 1.322 72 N CA -0.280 52.627 53.050 -0.238 0.000 0.861 72 N CB 0.084 38.414 38.487 -0.261 0.000 1.303 72 N HN 0.135 nan 8.380 nan 0.000 0.498 73 H N -0.668 118.404 119.070 0.003 0.000 2.851 73 H HA 0.391 4.947 4.556 -0.000 0.000 0.372 73 H C -0.182 175.148 175.328 0.003 0.000 1.158 73 H CA -0.744 55.306 56.048 0.003 0.000 1.159 73 H CB 1.908 31.672 29.762 0.003 0.000 1.757 73 H HN -0.140 nan 8.280 nan 0.000 0.546 74 D N 0.723 121.197 120.400 0.123 0.000 2.289 74 D HA 0.176 4.816 4.640 -0.001 0.000 0.207 74 D C 0.195 176.532 176.300 0.062 0.000 0.966 74 D CA 0.748 54.788 54.000 0.067 0.000 0.868 74 D CB 0.537 41.364 40.800 0.046 0.000 0.943 74 D HN 0.498 nan 8.370 nan 0.000 0.514 75 A N 0.093 122.958 122.820 0.075 0.000 2.547 75 A HA 0.551 4.871 4.320 -0.001 0.000 0.297 75 A C -1.269 176.325 177.584 0.017 0.000 1.056 75 A CA -0.579 51.481 52.037 0.038 0.000 0.688 75 A CB 1.855 20.869 19.000 0.022 0.000 1.282 75 A HN -0.102 nan 8.150 nan 0.000 0.400 76 V N 1.799 121.712 119.914 -0.001 0.000 2.531 76 V HA 0.506 4.626 4.120 -0.001 0.000 0.301 76 V C -0.494 175.584 176.094 -0.026 0.000 1.034 76 V CA -0.617 61.664 62.300 -0.032 0.000 0.865 76 V CB 1.739 33.550 31.823 -0.020 0.000 0.995 76 V HN 0.718 nan 8.190 nan 0.000 0.424 77 V N 4.094 123.986 119.914 -0.037 0.000 2.370 77 V HA 0.685 4.804 4.120 -0.001 0.000 0.279 77 V C 0.537 176.618 176.094 -0.022 0.000 1.029 77 V CA -0.438 61.848 62.300 -0.024 0.000 0.870 77 V CB 1.538 33.349 31.823 -0.021 0.000 0.984 77 V HN 0.983 nan 8.190 nan 0.000 0.451 78 A N 7.157 129.968 122.820 -0.014 0.000 2.260 78 A HA 0.822 5.141 4.320 -0.001 0.000 0.308 78 A C -0.642 176.940 177.584 -0.003 0.000 1.254 78 A CA -0.341 51.690 52.037 -0.010 0.000 0.874 78 A CB 0.229 19.222 19.000 -0.012 0.000 1.153 78 A HN 0.807 nan 8.150 nan 0.000 0.527 79 L N 2.515 123.741 121.223 0.005 0.000 2.365 79 L HA 0.865 5.205 4.340 -0.001 0.000 0.273 79 L C 0.482 177.371 176.870 0.031 0.000 1.000 79 L CA -0.423 54.427 54.840 0.016 0.000 0.819 79 L CB 2.449 44.519 42.059 0.017 0.000 1.284 79 L HN 0.916 nan 8.230 nan 0.000 0.418 80 G N 1.361 110.187 108.800 0.043 0.000 2.451 80 G HA2 0.539 4.499 3.960 -0.001 0.000 0.292 80 G HA3 0.539 4.499 3.960 -0.001 0.000 0.292 80 G C -2.108 172.845 174.900 0.089 0.000 1.427 80 G CA -0.453 44.688 45.100 0.070 0.000 0.792 80 G HN 0.256 nan 8.290 nan 0.000 0.498 81 V N 0.396 120.400 119.914 0.149 0.000 2.447 81 V HA 0.540 4.660 4.120 -0.001 0.000 0.292 81 V C -0.402 175.838 176.094 0.243 0.000 1.021 81 V CA -0.686 61.720 62.300 0.177 0.000 0.850 81 V CB 1.424 33.375 31.823 0.213 0.000 1.005 81 V HN 0.737 nan 8.190 nan 0.000 0.426 82 V N 6.363 126.378 119.914 0.168 0.000 2.334 82 V HA 0.544 4.664 4.120 -0.001 0.000 0.281 82 V C -0.192 176.107 176.094 0.341 0.000 1.016 82 V CA -0.374 62.050 62.300 0.207 0.000 0.832 82 V CB 1.530 33.364 31.823 0.017 0.000 0.999 82 V HN 0.703 nan 8.190 nan 0.000 0.439 83 I N 4.322 125.065 120.570 0.289 0.000 2.377 83 I HA 0.482 4.652 4.170 -0.001 0.000 0.293 83 I C 0.596 176.788 176.117 0.125 0.000 0.987 83 I CA -0.596 60.778 61.300 0.122 0.000 1.185 83 I CB 1.508 39.465 38.000 -0.072 0.000 1.341 83 I HN 0.577 nan 8.210 nan 0.000 0.455 84 R N 4.315 124.648 120.500 -0.279 0.000 2.522 84 R HA 0.242 4.582 4.340 -0.001 0.000 0.284 84 R C 0.355 176.601 176.300 -0.090 0.000 1.032 84 R CA 0.328 56.183 56.100 -0.408 0.000 1.049 84 R CB 0.527 30.338 30.300 -0.815 0.000 0.956 84 R HN 0.889 nan 8.270 nan 0.000 0.422 85 G N 2.106 110.925 108.800 0.032 0.000 3.075 85 G HA2 0.023 3.983 3.960 -0.001 0.000 0.156 85 G HA3 0.023 3.983 3.960 -0.001 0.000 0.156 85 G C 0.031 174.953 174.900 0.036 0.000 1.403 85 G CA -0.245 44.893 45.100 0.064 0.000 1.033 85 G HN 0.686 nan 8.290 nan 0.000 0.589 86 Q N -0.650 119.185 119.800 0.059 0.000 2.391 86 Q HA 0.141 4.481 4.340 -0.001 0.000 0.211 86 Q C 0.964 176.998 176.000 0.056 0.000 0.908 86 Q CA 0.716 56.545 55.803 0.044 0.000 0.920 86 Q CB 0.471 29.234 28.738 0.042 0.000 1.056 86 Q HN 0.561 nan 8.270 nan 0.000 0.523 87 T N -2.157 112.450 114.554 0.089 0.000 2.952 87 T HA 0.297 4.646 4.350 -0.001 0.000 0.286 87 T C -2.098 172.696 174.700 0.156 0.000 1.024 87 T CA -1.974 60.195 62.100 0.115 0.000 1.029 87 T CB 1.293 70.233 68.868 0.120 0.000 1.094 87 T HN -0.175 nan 8.240 nan 0.000 0.515 88 P HA -0.027 nan 4.420 nan 0.000 0.239 88 P C 0.913 178.355 177.300 0.237 0.000 1.184 88 P CA 0.657 63.863 63.100 0.176 0.000 0.760 88 P CB -0.242 31.600 31.700 0.236 0.000 0.884 89 H N -0.408 118.782 119.070 0.200 0.000 2.422 89 H HA -0.168 4.387 4.556 -0.001 0.000 0.298 89 H C 1.659 177.059 175.328 0.120 0.000 1.098 89 H CA 1.384 57.554 56.048 0.203 0.000 1.315 89 H CB -0.843 28.987 29.762 0.114 0.000 1.382 89 H HN 0.066 nan 8.280 nan 0.000 0.523 90 F N 1.222 121.155 119.950 -0.028 0.000 2.091 90 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 90 F C 1.967 177.648 175.800 -0.198 0.000 1.103 90 F CA 2.084 60.017 58.000 -0.112 0.000 1.228 90 F CB -0.287 38.676 39.000 -0.063 0.000 0.984 90 F HN 0.180 nan 8.300 nan 0.000 0.477 91 D N -0.434 119.836 120.400 -0.216 0.000 2.123 91 D HA -0.236 4.404 4.640 -0.001 0.000 0.196 91 D C 2.091 178.059 176.300 -0.554 0.000 0.992 91 D CA 1.965 55.688 54.000 -0.462 0.000 0.833 91 D CB -0.775 39.680 40.800 -0.575 0.000 0.954 91 D HN 0.416 nan 8.370 nan 0.000 0.455 92 Y N 0.551 120.726 120.300 -0.209 0.000 2.395 92 Y HA -0.025 4.525 4.550 -0.001 0.000 0.293 92 Y C 2.517 178.237 175.900 -0.300 0.000 1.123 92 Y CA 0.016 57.986 58.100 -0.215 0.000 1.227 92 Y CB -0.656 37.709 38.460 -0.158 0.000 1.012 92 Y HN -0.179 nan 8.280 nan 0.000 0.552 93 V N -1.351 118.370 119.914 -0.323 0.000 2.307 93 V HA -0.302 3.818 4.120 -0.001 0.000 0.245 93 V C 2.246 178.151 176.094 -0.314 0.000 1.045 93 V CA 1.782 63.873 62.300 -0.349 0.000 1.024 93 V CB -0.863 30.703 31.823 -0.429 0.000 0.651 93 V HN 0.518 nan 8.190 nan 0.000 0.449 94 C N -0.084 118.951 119.300 -0.442 0.000 2.440 94 C HA -0.121 4.338 4.460 -0.001 0.000 0.278 94 C C 2.487 177.331 174.990 -0.243 0.000 1.295 94 C CA 0.562 59.341 59.018 -0.398 0.000 1.738 94 C CB -1.050 26.323 27.740 -0.610 0.000 1.987 94 C HN 0.586 nan 8.230 nan 0.000 0.492 95 D N 1.191 121.464 120.400 -0.211 0.000 2.117 95 D HA -0.082 4.558 4.640 -0.001 0.000 0.197 95 D C 2.325 178.577 176.300 -0.081 0.000 0.987 95 D CA 1.773 55.705 54.000 -0.114 0.000 0.829 95 D CB -0.520 40.245 40.800 -0.058 0.000 0.961 95 D HN 0.481 nan 8.370 nan 0.000 0.460 96 A N 0.491 123.260 122.820 -0.085 0.000 1.902 96 A HA -0.138 4.181 4.320 -0.001 0.000 0.217 96 A C 2.524 180.065 177.584 -0.071 0.000 1.181 96 A CA 1.362 53.358 52.037 -0.068 0.000 0.623 96 A CB -0.716 18.239 19.000 -0.073 0.000 0.818 96 A HN 0.152 nan 8.150 nan 0.000 0.443 97 V N -0.440 119.416 119.914 -0.096 0.000 2.307 97 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 97 V C 2.717 178.772 176.094 -0.065 0.000 1.045 97 V CA 2.445 64.696 62.300 -0.081 0.000 1.024 97 V CB -1.432 30.331 31.823 -0.099 0.000 0.651 97 V HN 0.583 nan 8.190 nan 0.000 0.449 98 T N -0.355 114.155 114.554 -0.074 0.000 2.635 98 T HA -0.310 4.040 4.350 -0.001 0.000 0.267 98 T C 1.977 176.653 174.700 -0.040 0.000 1.040 98 T CA 2.071 64.137 62.100 -0.056 0.000 1.156 98 T CB -0.322 68.508 68.868 -0.063 0.000 0.863 98 T HN 0.533 nan 8.240 nan 0.000 0.430 99 Q N 0.019 119.796 119.800 -0.039 0.000 2.096 99 Q HA -0.061 4.279 4.340 -0.001 0.000 0.204 99 Q C 2.722 178.707 176.000 -0.023 0.000 0.982 99 Q CA 1.462 57.249 55.803 -0.027 0.000 0.850 99 Q CB -0.499 28.225 28.738 -0.024 0.000 0.901 99 Q HN 0.614 nan 8.270 nan 0.000 0.422 100 G N 0.724 109.507 108.800 -0.028 0.000 2.414 100 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.215 100 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.215 100 G C 1.385 176.274 174.900 -0.018 0.000 1.188 100 G CA 0.518 45.605 45.100 -0.022 0.000 0.783 100 G HN 0.170 nan 8.290 nan 0.000 0.537 101 L N 0.486 121.696 121.223 -0.022 0.000 2.093 101 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 101 L C 3.165 180.028 176.870 -0.012 0.000 1.085 101 L CA 1.474 56.304 54.840 -0.016 0.000 0.755 101 L CB -0.891 41.156 42.059 -0.020 0.000 0.904 101 L HN 0.183 nan 8.230 nan 0.000 0.435 102 T N -0.751 113.794 114.554 -0.015 0.000 2.746 102 T HA -0.219 4.131 4.350 -0.001 0.000 0.267 102 T C 2.027 176.722 174.700 -0.007 0.000 1.039 102 T CA 1.280 63.374 62.100 -0.011 0.000 1.142 102 T CB -0.202 68.658 68.868 -0.013 0.000 0.866 102 T HN 0.263 nan 8.240 nan 0.000 0.444 103 R N 0.611 121.106 120.500 -0.008 0.000 2.073 103 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 103 R C 2.383 178.681 176.300 -0.002 0.000 1.134 103 R CA 1.234 57.331 56.100 -0.005 0.000 0.952 103 R CB -0.580 29.716 30.300 -0.007 0.000 0.850 103 R HN 0.227 nan 8.270 nan 0.000 0.433 104 V N 1.263 121.175 119.914 -0.002 0.000 2.332 104 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 104 V C 2.507 178.604 176.094 0.005 0.000 1.055 104 V CA 2.179 64.480 62.300 0.002 0.000 1.038 104 V CB -0.555 31.269 31.823 0.002 0.000 0.651 104 V HN 0.619 nan 8.190 nan 0.000 0.450 105 S N 0.216 115.917 115.700 0.003 0.000 2.370 105 S HA -0.162 4.308 4.470 -0.001 0.000 0.226 105 S C 1.918 176.522 174.600 0.005 0.000 1.033 105 S CA 1.746 59.949 58.200 0.005 0.000 1.011 105 S CB -0.611 62.590 63.200 0.002 0.000 0.852 105 S HN 0.534 nan 8.310 nan 0.000 0.457 106 L N 0.983 122.207 121.223 0.003 0.000 2.209 106 L HA 0.055 4.394 4.340 -0.001 0.000 0.207 106 L C 2.360 179.232 176.870 0.004 0.000 1.094 106 L CA 0.940 55.782 54.840 0.003 0.000 0.790 106 L CB -0.592 41.468 42.059 0.001 0.000 0.932 106 L HN 0.190 nan 8.230 nan 0.000 0.447 107 D N 0.168 120.570 120.400 0.004 0.000 2.117 107 D HA -0.149 4.491 4.640 -0.001 0.000 0.197 107 D C 2.273 178.576 176.300 0.006 0.000 0.987 107 D CA 1.884 55.886 54.000 0.004 0.000 0.829 107 D CB 0.064 40.866 40.800 0.004 0.000 0.961 107 D HN 0.319 nan 8.370 nan 0.000 0.460 108 S N -1.240 114.466 115.700 0.009 0.000 2.535 108 S HA 0.099 4.569 4.470 -0.001 0.000 0.214 108 S C 0.696 175.304 174.600 0.013 0.000 0.980 108 S CA 0.139 58.346 58.200 0.012 0.000 0.907 108 S CB 0.387 63.597 63.200 0.017 0.000 0.790 108 S HN -0.017 nan 8.310 nan 0.000 0.510 109 S N 0.934 116.640 115.700 0.011 0.000 3.614 109 S HA -0.120 4.349 4.470 -0.001 0.000 0.360 109 S C -0.140 174.470 174.600 0.015 0.000 1.023 109 S CA 0.945 59.152 58.200 0.011 0.000 1.114 109 S CB -2.234 60.973 63.200 0.011 0.000 0.907 109 S HN 0.771 nan 8.310 nan 0.000 0.470 110 T N 2.786 117.350 114.554 0.016 0.000 2.881 110 T HA 0.502 4.851 4.350 -0.001 0.000 0.290 110 T C -2.811 171.899 174.700 0.017 0.000 1.000 110 T CA -1.431 60.682 62.100 0.021 0.000 0.978 110 T CB 2.123 71.010 68.868 0.030 0.000 0.997 110 T HN -0.111 nan 8.240 nan 0.000 0.443 111 P HA 0.166 nan 4.420 nan 0.000 0.266 111 P C -0.778 176.527 177.300 0.009 0.000 1.215 111 P CA -0.270 62.836 63.100 0.011 0.000 0.763 111 P CB 0.214 31.921 31.700 0.011 0.000 0.806 112 I N 3.003 123.575 120.570 0.004 0.000 2.388 112 I HA 0.294 4.464 4.170 -0.001 0.000 0.281 112 I C 0.844 176.959 176.117 -0.004 0.000 1.046 112 I CA -1.418 59.882 61.300 -0.001 0.000 1.187 112 I CB 0.374 38.373 38.000 -0.002 0.000 1.351 112 I HN 0.265 nan 8.210 nan 0.000 0.472 113 A N 5.175 127.992 122.820 -0.005 0.000 2.440 113 A HA 0.217 4.537 4.320 -0.001 0.000 0.251 113 A C 0.390 177.970 177.584 -0.007 0.000 1.089 113 A CA -0.249 51.785 52.037 -0.005 0.000 0.779 113 A CB -0.139 18.859 19.000 -0.004 0.000 1.022 113 A HN 0.760 nan 8.150 nan 0.000 0.492 114 N N 1.928 120.624 118.700 -0.007 0.000 2.558 114 N HA 0.415 5.155 4.740 -0.001 0.000 0.233 114 N C 0.648 176.156 175.510 -0.004 0.000 1.038 114 N CA 0.260 53.305 53.050 -0.009 0.000 0.934 114 N CB 0.491 38.970 38.487 -0.013 0.000 1.175 114 N HN 0.639 nan 8.380 nan 0.000 0.512 115 G N 2.222 111.021 108.800 -0.002 0.000 3.820 115 G HA2 0.152 4.111 3.960 -0.001 0.000 0.293 115 G HA3 0.152 4.111 3.960 -0.001 0.000 0.293 115 G C -0.262 174.644 174.900 0.010 0.000 1.152 115 G CA -0.201 44.902 45.100 0.005 0.000 0.921 115 G HN 0.389 nan 8.290 nan 0.000 0.544 116 V N 2.257 122.174 119.914 0.004 0.000 2.368 116 V HA 0.256 4.376 4.120 -0.001 0.000 0.266 116 V C 0.466 176.569 176.094 0.014 0.000 1.045 116 V CA -0.597 61.708 62.300 0.008 0.000 0.899 116 V CB 1.001 32.816 31.823 -0.013 0.000 1.006 116 V HN 0.226 nan 8.190 nan 0.000 0.470 117 L N 5.335 126.578 121.223 0.034 0.000 2.410 117 L HA 0.350 4.689 4.340 -0.001 0.000 0.273 117 L C 0.688 177.604 176.870 0.077 0.000 1.152 117 L CA 0.139 55.008 54.840 0.047 0.000 0.855 117 L CB 0.834 42.921 42.059 0.046 0.000 1.129 117 L HN 0.784 nan 8.230 nan 0.000 0.463 118 T N -1.116 113.501 114.554 0.105 0.000 3.064 118 T HA 0.446 4.796 4.350 -0.001 0.000 0.367 118 T C -0.120 174.757 174.700 0.294 0.000 1.202 118 T CA -0.745 61.496 62.100 0.237 0.000 1.133 118 T CB 0.828 69.770 68.868 0.124 0.000 1.074 118 T HN 0.659 nan 8.240 nan 0.000 0.519 119 T N 0.322 115.009 114.554 0.221 0.000 2.932 119 T HA 0.500 4.850 4.350 -0.001 0.000 0.289 119 T C 0.723 175.302 174.700 -0.201 0.000 1.039 119 T CA -0.973 61.135 62.100 0.013 0.000 1.024 119 T CB 1.629 70.490 68.868 -0.011 0.000 1.090 119 T HN 0.196 nan 8.240 nan 0.000 0.496 120 N N 0.810 119.382 118.700 -0.213 0.000 2.290 120 N HA 0.075 4.814 4.740 -0.001 0.000 0.179 120 N C 0.939 176.336 175.510 -0.189 0.000 1.016 120 N CA 1.131 54.013 53.050 -0.279 0.000 0.871 120 N CB -0.020 38.349 38.487 -0.195 0.000 0.987 120 N HN 0.939 nan 8.380 nan 0.000 0.431 121 T N -2.906 111.575 114.554 -0.122 0.000 2.907 121 T HA 0.319 4.669 4.350 -0.001 0.000 0.290 121 T C 0.799 175.451 174.700 -0.081 0.000 1.066 121 T CA -0.798 61.249 62.100 -0.087 0.000 1.012 121 T CB 2.724 71.554 68.868 -0.063 0.000 1.184 121 T HN -0.081 nan 8.240 nan 0.000 0.522 122 E N 0.122 120.279 120.200 -0.072 0.000 2.106 122 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 122 E C 1.755 178.322 176.600 -0.054 0.000 0.984 122 E CA 1.083 57.435 56.400 -0.081 0.000 0.806 122 E CB 0.030 29.694 29.700 -0.060 0.000 0.750 122 E HN 0.826 nan 8.360 nan 0.000 0.458 123 E N 0.242 120.419 120.200 -0.039 0.000 2.085 123 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 123 E C 2.128 178.712 176.600 -0.026 0.000 0.994 123 E CA 1.341 57.724 56.400 -0.027 0.000 0.801 123 E CB 0.116 29.802 29.700 -0.023 0.000 0.743 123 E HN 0.314 nan 8.360 nan 0.000 0.453 124 Q N -0.529 119.252 119.800 -0.032 0.000 2.124 124 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 124 Q C 2.132 178.120 176.000 -0.019 0.000 0.977 124 Q CA 1.230 57.018 55.803 -0.026 0.000 0.850 124 Q CB -0.068 28.651 28.738 -0.032 0.000 0.901 124 Q HN 0.297 nan 8.270 nan 0.000 0.429 125 A N 0.704 123.507 122.820 -0.028 0.000 1.897 125 A HA -0.112 4.208 4.320 -0.001 0.000 0.215 125 A C 2.044 179.621 177.584 -0.012 0.000 1.181 125 A CA 0.864 52.888 52.037 -0.021 0.000 0.620 125 A CB -0.539 18.432 19.000 -0.049 0.000 0.821 125 A HN 0.261 nan 8.150 nan 0.000 0.443 126 L N -0.618 120.596 121.223 -0.016 0.000 2.083 126 L HA -0.179 4.160 4.340 -0.001 0.000 0.209 126 L C 2.109 178.978 176.870 -0.002 0.000 1.083 126 L CA 1.622 56.459 54.840 -0.006 0.000 0.752 126 L CB -0.469 41.585 42.059 -0.008 0.000 0.899 126 L HN 0.314 nan 8.230 nan 0.000 0.433 127 D N -0.152 120.244 120.400 -0.005 0.000 2.371 127 D HA -0.095 4.545 4.640 -0.001 0.000 0.221 127 D C 1.700 178.000 176.300 -0.000 0.000 0.986 127 D CA 0.757 54.755 54.000 -0.003 0.000 0.899 127 D CB 0.241 41.038 40.800 -0.006 0.000 0.902 127 D HN 0.124 nan 8.370 nan 0.000 0.530 128 R N -1.121 119.380 120.500 0.002 0.000 2.543 128 R HA 0.418 4.757 4.340 -0.001 0.000 0.323 128 R C 1.074 177.379 176.300 0.009 0.000 1.002 128 R CA 0.216 56.320 56.100 0.005 0.000 1.106 128 R CB 1.020 31.324 30.300 0.007 0.000 1.280 128 R HN -0.021 nan 8.270 nan 0.000 0.549 129 A N 0.156 122.982 122.820 0.009 0.000 2.169 129 A HA 0.326 4.646 4.320 -0.001 0.000 0.210 129 A C 1.311 178.902 177.584 0.011 0.000 1.168 129 A CA 0.681 52.726 52.037 0.014 0.000 0.813 129 A CB 0.259 19.269 19.000 0.017 0.000 0.861 129 A HN 0.313 nan 8.150 nan 0.000 0.481 130 G N -0.627 108.178 108.800 0.008 0.000 2.165 130 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.226 130 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.226 130 G C -0.037 174.867 174.900 0.007 0.000 1.035 130 G CA 0.176 45.280 45.100 0.007 0.000 0.744 130 G HN 0.385 nan 8.290 nan 0.000 0.501 131 L N -0.534 120.693 121.223 0.007 0.000 2.466 131 L HA 0.355 4.695 4.340 -0.001 0.000 0.257 131 L C 0.030 176.902 176.870 0.004 0.000 1.189 131 L CA -1.646 53.198 54.840 0.006 0.000 0.813 131 L CB 0.340 42.403 42.059 0.006 0.000 1.118 131 L HN -0.067 nan 8.230 nan 0.000 0.471 132 P HA -0.232 nan 4.420 nan 0.000 0.222 132 P C 0.969 178.270 177.300 0.002 0.000 1.159 132 P CA 1.964 65.065 63.100 0.003 0.000 0.920 132 P CB -0.117 31.584 31.700 0.003 0.000 0.793 133 T N -5.902 108.653 114.554 0.002 0.000 3.145 133 T HA 0.253 4.603 4.350 -0.001 0.000 0.255 133 T C 0.611 175.311 174.700 0.000 0.000 1.039 133 T CA -0.362 61.738 62.100 0.001 0.000 0.928 133 T CB -0.477 68.391 68.868 0.000 0.000 1.029 133 T HN -0.130 nan 8.240 nan 0.000 0.554 134 S N 1.156 116.857 115.700 0.001 0.000 2.576 134 S HA 0.578 5.048 4.470 -0.001 0.000 0.276 134 S C 1.637 176.237 174.600 0.001 0.000 1.339 134 S CA -0.215 57.986 58.200 0.001 0.000 1.039 134 S CB 1.046 64.247 63.200 0.002 0.000 0.902 134 S HN 0.563 nan 8.310 nan 0.000 0.516 135 A N 2.161 124.981 122.820 -0.000 0.000 1.929 135 A HA 0.049 4.368 4.320 -0.001 0.000 0.216 135 A C 0.768 178.352 177.584 0.001 0.000 1.176 135 A CA 0.833 52.869 52.037 -0.000 0.000 0.628 135 A CB -0.232 18.767 19.000 -0.001 0.000 0.816 135 A HN 0.888 nan 8.150 nan 0.000 0.444 136 E N -1.910 118.291 120.200 0.002 0.000 2.446 136 E HA 0.522 4.872 4.350 -0.001 0.000 0.276 136 E C -1.983 174.619 176.600 0.004 0.000 0.969 136 E CA -0.951 55.451 56.400 0.003 0.000 0.800 136 E CB 1.109 30.810 29.700 0.003 0.000 1.341 136 E HN -0.068 nan 8.360 nan 0.000 0.460 137 D N 0.456 120.859 120.400 0.005 0.000 2.440 137 D HA 0.159 4.798 4.640 -0.001 0.000 0.252 137 D C -0.021 176.283 176.300 0.006 0.000 1.180 137 D CA -0.532 53.471 54.000 0.006 0.000 0.894 137 D CB 1.171 41.974 40.800 0.006 0.000 1.111 137 D HN 0.324 nan 8.370 nan 0.000 0.544 138 K N 1.696 122.101 120.400 0.008 0.000 2.296 138 K HA 0.055 4.375 4.320 -0.001 0.000 0.200 138 K C 1.729 178.333 176.600 0.007 0.000 1.048 138 K CA 0.451 56.743 56.287 0.008 0.000 0.966 138 K CB 0.030 32.536 32.500 0.010 0.000 0.754 138 K HN 0.470 nan 8.250 nan 0.000 0.466 139 G N 1.533 110.339 108.800 0.009 0.000 2.402 139 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.216 139 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.216 139 G C 1.716 176.618 174.900 0.004 0.000 1.162 139 G CA 0.963 46.067 45.100 0.008 0.000 0.777 139 G HN 0.355 nan 8.290 nan 0.000 0.539 140 A N 0.494 123.317 122.820 0.004 0.000 1.873 140 A HA -0.047 4.272 4.320 -0.001 0.000 0.215 140 A C 2.326 179.911 177.584 0.002 0.000 1.186 140 A CA 1.872 53.911 52.037 0.003 0.000 0.616 140 A CB -0.467 18.535 19.000 0.003 0.000 0.823 140 A HN 0.424 nan 8.150 nan 0.000 0.442 141 Q N -0.571 119.231 119.800 0.003 0.000 2.061 141 Q HA -0.149 4.191 4.340 -0.001 0.000 0.204 141 Q C 2.402 178.403 176.000 0.002 0.000 0.984 141 Q CA 1.577 57.381 55.803 0.002 0.000 0.846 141 Q CB -0.413 28.327 28.738 0.003 0.000 0.902 141 Q HN 0.682 nan 8.270 nan 0.000 0.421 142 A N 0.332 123.153 122.820 0.001 0.000 1.933 142 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 142 A C 2.193 179.776 177.584 -0.001 0.000 1.175 142 A CA 1.773 53.810 52.037 -0.000 0.000 0.628 142 A CB -0.685 18.315 19.000 -0.000 0.000 0.814 142 A HN 0.329 nan 8.150 nan 0.000 0.444 143 T N -0.374 114.179 114.554 -0.002 0.000 2.812 143 T HA -0.077 4.272 4.350 -0.001 0.000 0.264 143 T C 1.882 176.582 174.700 -0.001 0.000 1.042 143 T CA 1.393 63.492 62.100 -0.003 0.000 1.140 143 T CB -0.389 68.477 68.868 -0.003 0.000 0.870 143 T HN 0.164 nan 8.240 nan 0.000 0.445 144 V N 2.006 121.920 119.914 0.000 0.000 2.287 144 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 144 V C 2.947 179.042 176.094 0.002 0.000 1.053 144 V CA 1.785 64.086 62.300 0.001 0.000 1.027 144 V CB -1.310 30.514 31.823 0.002 0.000 0.646 144 V HN 0.533 nan 8.190 nan 0.000 0.447 145 A N 0.019 122.840 122.820 0.001 0.000 1.883 145 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 145 A C 2.436 180.022 177.584 0.003 0.000 1.186 145 A CA 2.287 54.325 52.037 0.002 0.000 0.624 145 A CB -0.852 18.148 19.000 0.001 0.000 0.822 145 A HN 0.587 nan 8.150 nan 0.000 0.444 146 A N -0.372 122.449 122.820 0.002 0.000 1.877 146 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 146 A C 2.199 179.787 177.584 0.006 0.000 1.186 146 A CA 1.511 53.550 52.037 0.003 0.000 0.620 146 A CB -0.593 18.406 19.000 -0.001 0.000 0.822 146 A HN 0.468 nan 8.150 nan 0.000 0.443 147 L N -0.935 120.290 121.223 0.005 0.000 2.056 147 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 147 L C 3.107 179.981 176.870 0.006 0.000 1.078 147 L CA 0.994 55.838 54.840 0.006 0.000 0.749 147 L CB -0.578 41.483 42.059 0.004 0.000 0.901 147 L HN 0.444 nan 8.230 nan 0.000 0.433 148 A N -0.299 122.524 122.820 0.005 0.000 1.933 148 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 148 A C 2.340 179.928 177.584 0.007 0.000 1.175 148 A CA 2.289 54.329 52.037 0.005 0.000 0.628 148 A CB -0.829 18.174 19.000 0.004 0.000 0.814 148 A HN 0.391 nan 8.150 nan 0.000 0.444 149 T N 0.166 114.725 114.554 0.008 0.000 2.857 149 T HA 0.075 4.425 4.350 -0.001 0.000 0.266 149 T C 2.211 176.919 174.700 0.013 0.000 1.048 149 T CA 1.286 63.392 62.100 0.010 0.000 1.139 149 T CB -0.371 68.502 68.868 0.009 0.000 0.874 149 T HN 0.575 nan 8.240 nan 0.000 0.455 150 A N 1.297 124.125 122.820 0.013 0.000 1.902 150 A HA 0.038 4.357 4.320 -0.001 0.000 0.217 150 A C 2.272 179.864 177.584 0.013 0.000 1.181 150 A CA 1.149 53.196 52.037 0.016 0.000 0.623 150 A CB -0.810 18.201 19.000 0.018 0.000 0.818 150 A HN 0.459 nan 8.150 nan 0.000 0.443 151 L N -0.962 120.265 121.223 0.008 0.000 2.093 151 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 151 L C 2.779 179.655 176.870 0.009 0.000 1.085 151 L CA 1.616 56.458 54.840 0.002 0.000 0.755 151 L CB -0.725 41.333 42.059 -0.002 0.000 0.904 151 L HN 0.328 nan 8.230 nan 0.000 0.435 152 T N 0.246 114.808 114.554 0.014 0.000 2.708 152 T HA -0.160 4.190 4.350 -0.001 0.000 0.266 152 T C 1.940 176.658 174.700 0.030 0.000 1.037 152 T CA 1.259 63.371 62.100 0.021 0.000 1.146 152 T CB -0.217 68.661 68.868 0.016 0.000 0.865 152 T HN 0.189 nan 8.240 nan 0.000 0.435 153 L N 0.500 121.739 121.223 0.027 0.000 2.141 153 L HA -0.043 4.296 4.340 -0.001 0.000 0.209 153 L C 2.769 179.668 176.870 0.048 0.000 1.094 153 L CA 1.113 55.973 54.840 0.033 0.000 0.763 153 L CB -0.431 41.644 42.059 0.026 0.000 0.908 153 L HN 0.157 nan 8.230 nan 0.000 0.437 154 R N 0.357 120.881 120.500 0.040 0.000 2.081 154 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 154 R C 2.179 178.538 176.300 0.098 0.000 1.131 154 R CA 1.356 57.482 56.100 0.043 0.000 0.960 154 R CB -0.099 30.198 30.300 -0.005 0.000 0.856 154 R HN 0.233 nan 8.270 nan 0.000 0.436 155 E N 0.227 120.483 120.200 0.093 0.000 2.152 155 E HA -0.103 4.247 4.350 -0.001 0.000 0.192 155 E C 1.932 178.666 176.600 0.223 0.000 0.983 155 E CA 0.960 57.480 56.400 0.199 0.000 0.818 155 E CB 0.053 29.813 29.700 0.099 0.000 0.758 155 E HN 0.439 nan 8.360 nan 0.000 0.467 156 L N 0.069 121.359 121.223 0.112 0.000 2.240 156 L HA -0.005 4.335 4.340 -0.001 0.000 0.211 156 L C 1.546 178.440 176.870 0.039 0.000 1.106 156 L CA 0.465 55.339 54.840 0.057 0.000 0.793 156 L CB -0.018 42.062 42.059 0.035 0.000 0.927 156 L HN -0.112 nan 8.230 nan 0.000 0.446 157 R N -0.095 120.452 120.500 0.079 0.000 2.531 157 R HA 0.506 4.846 4.340 -0.001 0.000 0.260 157 R C 0.213 176.542 176.300 0.047 0.000 1.144 157 R CA -0.404 55.730 56.100 0.057 0.000 1.171 157 R CB 0.449 30.787 30.300 0.064 0.000 1.199 157 R HN 0.015 nan 8.270 nan 0.000 0.594 158 A N 2.289 125.123 122.820 0.022 0.000 2.537 158 A HA 0.057 4.377 4.320 -0.001 0.000 0.260 158 A C -0.517 177.106 177.584 0.064 0.000 1.082 158 A CA 0.446 52.475 52.037 -0.013 0.000 0.765 158 A CB -0.454 18.546 19.000 0.000 0.000 1.019 158 A HN 0.839 nan 8.150 nan 0.000 0.507 159 H N 1.450 120.520 119.070 0.000 0.000 3.287 159 H HA 0.427 4.983 4.556 -0.001 0.000 0.329 159 H C -0.683 174.645 175.328 0.000 0.000 1.130 159 H CA -0.045 56.003 56.048 0.000 0.000 1.593 159 H CB -0.064 29.699 29.762 0.001 0.000 1.916 159 H HN 0.489 nan 8.280 nan 0.000 0.503 160 S N 0.000 115.735 115.700 0.059 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 160 S CA 0.000 58.213 58.200 0.022 0.000 1.107 160 S CB 0.000 63.208 63.200 0.014 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517