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 1uc3_1_J DATA FIRST_RESID 1 DATA SEQUENCE PIVDSGSVAP LSAAEKTKIR SAWAPVYSNY ETSGVDILVK FFTSTPAAQE DATA SEQUENCE FFPKFKGMTS ADQLKKSADV RWHAERIINA VNDAVASMDD TEKMSMKLRD DATA SEQUENCE LSGKHAKSFQ VDPQYFKVLA AVIADTVAAG DAGFEKLMSM ICILLRSAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 I N 1.050 121.629 120.570 0.015 0.000 2.395 2 I HA 0.418 4.589 4.170 0.001 0.000 0.289 2 I C 0.712 176.824 176.117 -0.008 0.000 1.023 2 I CA -0.747 60.553 61.300 0.001 0.000 1.350 2 I CB 1.477 39.483 38.000 0.010 0.000 1.409 2 I HN 0.260 nan 8.210 nan 0.000 0.507 3 V N 2.254 122.155 119.914 -0.023 0.000 2.919 3 V HA 0.601 4.721 4.120 0.001 0.000 0.316 3 V C -0.480 175.592 176.094 -0.037 0.000 1.077 3 V CA -0.652 61.632 62.300 -0.026 0.000 0.977 3 V CB 1.942 33.749 31.823 -0.027 0.000 1.039 3 V HN 0.825 nan 8.190 nan 0.000 0.441 4 D N 0.695 121.073 120.400 -0.036 0.000 2.623 4 D HA 0.384 5.025 4.640 0.001 0.000 0.252 4 D C 0.190 176.464 176.300 -0.044 0.000 1.294 4 D CA 0.440 54.414 54.000 -0.042 0.000 0.824 4 D CB 0.183 40.967 40.800 -0.026 0.000 1.070 4 D HN 1.060 nan 8.370 nan 0.000 0.487 5 S N -2.140 113.536 115.700 -0.040 0.000 2.615 5 S HA 0.742 5.213 4.470 0.001 0.000 0.269 5 S C 0.424 175.004 174.600 -0.033 0.000 1.161 5 S CA -0.326 57.853 58.200 -0.035 0.000 0.817 5 S CB 1.410 64.593 63.200 -0.029 0.000 1.131 5 S HN 0.985 nan 8.310 nan 0.000 0.467 6 G N 0.906 109.689 108.800 -0.029 0.000 2.698 6 G HA2 0.121 4.082 3.960 0.001 0.000 0.233 6 G HA3 0.121 4.082 3.960 0.001 0.000 0.233 6 G C -0.057 174.824 174.900 -0.033 0.000 1.352 6 G CA -0.021 45.062 45.100 -0.027 0.000 0.879 6 G HN 1.787 nan 8.290 nan 0.000 0.567 7 S N -1.964 113.717 115.700 -0.031 0.000 2.726 7 S HA 0.861 5.332 4.470 0.001 0.000 0.308 7 S C -0.136 174.442 174.600 -0.036 0.000 1.115 7 S CA 0.343 58.522 58.200 -0.035 0.000 0.965 7 S CB 1.525 64.706 63.200 -0.032 0.000 1.145 7 S HN 2.145 nan 8.310 nan 0.000 0.532 8 V N 0.225 120.114 119.914 -0.041 0.000 2.841 8 V HA 0.956 5.076 4.120 0.001 0.000 0.310 8 V C 0.044 176.115 176.094 -0.039 0.000 1.090 8 V CA -0.984 61.292 62.300 -0.040 0.000 0.930 8 V CB 0.794 32.586 31.823 -0.051 0.000 1.014 8 V HN 1.129 nan 8.190 nan 0.000 0.425 9 A N 4.591 127.392 122.820 -0.032 0.000 2.507 9 A HA 0.631 4.952 4.320 0.001 0.000 0.235 9 A C -2.058 175.505 177.584 -0.035 0.000 1.070 9 A CA -0.596 51.423 52.037 -0.029 0.000 0.768 9 A CB -0.817 18.169 19.000 -0.022 0.000 1.011 9 A HN 0.881 nan 8.150 nan 0.000 0.502 10 P HA 0.233 nan 4.420 nan 0.000 0.270 10 P C -0.663 176.615 177.300 -0.036 0.000 1.223 10 P CA -0.156 62.921 63.100 -0.038 0.000 0.785 10 P CB 0.308 31.989 31.700 -0.032 0.000 0.923 11 L N 1.185 122.383 121.223 -0.042 0.000 2.367 11 L HA 0.168 4.508 4.340 0.001 0.000 0.275 11 L C 1.169 178.024 176.870 -0.025 0.000 1.129 11 L CA -0.177 54.641 54.840 -0.037 0.000 0.839 11 L CB 0.387 42.416 42.059 -0.050 0.000 1.133 11 L HN 0.496 nan 8.230 nan 0.000 0.453 12 S N 2.256 117.947 115.700 -0.015 0.000 2.624 12 S HA 0.322 4.793 4.470 0.001 0.000 0.263 12 S C 1.110 175.707 174.600 -0.006 0.000 1.287 12 S CA -0.168 58.026 58.200 -0.009 0.000 0.990 12 S CB 1.559 64.757 63.200 -0.003 0.000 0.950 12 S HN 0.686 nan 8.310 nan 0.000 0.561 13 A N 1.578 124.396 122.820 -0.003 0.000 1.933 13 A HA 0.171 4.491 4.320 0.001 0.000 0.218 13 A C 2.393 179.981 177.584 0.008 0.000 1.175 13 A CA 1.708 53.745 52.037 -0.000 0.000 0.628 13 A CB -1.678 17.322 19.000 0.000 0.000 0.814 13 A HN 1.366 nan 8.150 nan 0.000 0.444 14 A N -0.158 122.668 122.820 0.010 0.000 1.933 14 A HA -0.162 4.159 4.320 0.001 0.000 0.218 14 A C 1.918 179.516 177.584 0.024 0.000 1.175 14 A CA 1.641 53.688 52.037 0.016 0.000 0.628 14 A CB -0.449 18.560 19.000 0.015 0.000 0.814 14 A HN 0.658 nan 8.150 nan 0.000 0.444 15 E N -0.174 120.038 120.200 0.020 0.000 2.028 15 E HA -0.161 4.190 4.350 0.001 0.000 0.190 15 E C 2.058 178.680 176.600 0.036 0.000 0.984 15 E CA 1.229 57.647 56.400 0.030 0.000 0.800 15 E CB -0.175 29.536 29.700 0.017 0.000 0.758 15 E HN 0.556 nan 8.360 nan 0.000 0.448 16 K N 0.331 120.740 120.400 0.016 0.000 2.044 16 K HA -0.156 4.164 4.320 0.001 0.000 0.210 16 K C 2.322 178.943 176.600 0.034 0.000 1.049 16 K CA 1.855 58.148 56.287 0.011 0.000 0.927 16 K CB -0.254 32.242 32.500 -0.007 0.000 0.713 16 K HN 0.053 nan 8.250 nan 0.000 0.443 17 T N 1.174 115.748 114.554 0.033 0.000 2.720 17 T HA -0.149 4.202 4.350 0.001 0.000 0.268 17 T C 1.783 176.519 174.700 0.060 0.000 1.037 17 T CA 1.138 63.263 62.100 0.042 0.000 1.144 17 T CB -0.040 68.847 68.868 0.031 0.000 0.864 17 T HN 0.105 nan 8.240 nan 0.000 0.444 18 K N 1.047 121.484 120.400 0.063 0.000 2.057 18 K HA 0.050 4.371 4.320 0.001 0.000 0.206 18 K C 2.230 178.899 176.600 0.115 0.000 1.050 18 K CA 1.105 57.438 56.287 0.075 0.000 0.935 18 K CB -0.622 31.919 32.500 0.068 0.000 0.715 18 K HN 0.384 nan 8.250 nan 0.000 0.439 19 I N 0.665 121.323 120.570 0.146 0.000 2.179 19 I HA -0.306 3.864 4.170 0.001 0.000 0.242 19 I C 2.480 178.745 176.117 0.246 0.000 1.088 19 I CA 1.259 62.707 61.300 0.246 0.000 1.357 19 I CB -0.181 37.941 38.000 0.205 0.000 1.051 19 I HN 0.141 nan 8.210 nan 0.000 0.409 20 R N 0.587 121.186 120.500 0.165 0.000 2.091 20 R HA -0.166 4.175 4.340 0.001 0.000 0.238 20 R C 2.521 178.943 176.300 0.203 0.000 1.136 20 R CA 1.972 58.181 56.100 0.180 0.000 0.959 20 R CB -0.531 29.833 30.300 0.107 0.000 0.856 20 R HN 0.488 nan 8.270 nan 0.000 0.437 21 S N 0.336 116.121 115.700 0.142 0.000 2.414 21 S HA 0.034 4.504 4.470 0.001 0.000 0.227 21 S C 2.180 176.841 174.600 0.101 0.000 1.022 21 S CA 0.659 58.923 58.200 0.107 0.000 0.958 21 S CB 0.069 63.312 63.200 0.070 0.000 0.797 21 S HN 0.344 nan 8.310 nan 0.000 0.493 22 A N 1.041 123.929 122.820 0.112 0.000 1.968 22 A HA 0.081 4.402 4.320 0.001 0.000 0.217 22 A C 1.886 179.527 177.584 0.095 0.000 1.169 22 A CA 0.823 52.893 52.037 0.055 0.000 0.638 22 A CB -1.083 17.912 19.000 -0.008 0.000 0.812 22 A HN 0.825 nan 8.150 nan 0.000 0.446 23 W N 0.787 122.092 121.300 0.008 0.000 2.453 23 W HA -0.037 4.623 4.660 0.001 0.000 0.289 23 W C 2.134 178.716 176.519 0.104 0.000 1.215 23 W CA 1.242 58.626 57.345 0.066 0.000 1.297 23 W CB -0.232 29.323 29.460 0.158 0.000 1.113 23 W HN 0.419 nan 8.180 nan 0.000 0.551 24 A N 2.005 124.890 122.820 0.109 0.000 1.881 24 A HA -0.268 4.053 4.320 0.001 0.000 0.219 24 A C -0.208 177.335 177.584 -0.068 0.000 1.215 24 A CA 2.606 54.660 52.037 0.028 0.000 0.648 24 A CB -2.249 16.803 19.000 0.087 0.000 0.832 24 A HN 0.253 nan 8.150 nan 0.000 0.455 25 P HA -0.102 nan 4.420 nan 0.000 0.215 25 P C 1.615 178.825 177.300 -0.151 0.000 1.153 25 P CA 1.472 64.523 63.100 -0.082 0.000 0.853 25 P CB -0.157 31.507 31.700 -0.059 0.000 0.788 26 V N -1.472 118.298 119.914 -0.240 0.000 2.307 26 V HA -0.258 3.863 4.120 0.001 0.000 0.245 26 V C 2.317 178.179 176.094 -0.387 0.000 1.045 26 V CA 1.757 63.867 62.300 -0.318 0.000 1.024 26 V CB -1.368 30.216 31.823 -0.397 0.000 0.651 26 V HN 0.057 nan 8.190 nan 0.000 0.449 27 Y N 1.833 121.705 120.300 -0.713 0.000 2.293 27 Y HA -0.209 4.342 4.550 0.001 0.000 0.291 27 Y C 2.769 178.622 175.900 -0.078 0.000 1.137 27 Y CA 1.447 59.271 58.100 -0.460 0.000 1.202 27 Y CB -0.174 37.938 38.460 -0.579 0.000 0.990 27 Y HN 0.382 nan 8.280 nan 0.000 0.537 28 S N -0.516 115.142 115.700 -0.070 0.000 2.500 28 S HA -0.193 4.277 4.470 0.001 0.000 0.239 28 S C 1.230 175.712 174.600 -0.198 0.000 0.989 28 S CA 1.399 59.561 58.200 -0.063 0.000 0.951 28 S CB -0.485 62.707 63.200 -0.013 0.000 0.759 28 S HN 0.568 nan 8.310 nan 0.000 0.523 29 N N 0.246 118.801 118.700 -0.243 0.000 2.416 29 N HA 0.190 4.931 4.740 0.001 0.000 0.267 29 N C 0.666 175.990 175.510 -0.311 0.000 1.294 29 N CA -0.590 52.297 53.050 -0.271 0.000 0.891 29 N CB -0.097 38.285 38.487 -0.175 0.000 1.238 29 N HN 0.527 nan 8.380 nan 0.000 0.508 30 Y N -0.271 119.811 120.300 -0.364 0.000 2.193 30 Y HA -0.127 4.423 4.550 0.001 0.000 0.285 30 Y C 1.520 177.329 175.900 -0.152 0.000 1.166 30 Y CA 1.417 59.329 58.100 -0.313 0.000 1.181 30 Y CB -0.621 37.528 38.460 -0.519 0.000 0.976 30 Y HN 0.033 nan 8.280 nan 0.000 0.520 31 E N 0.437 120.308 120.200 -0.548 0.000 2.085 31 E HA -0.138 4.213 4.350 0.001 0.000 0.194 31 E C 2.145 178.691 176.600 -0.090 0.000 0.994 31 E CA 2.331 58.602 56.400 -0.215 0.000 0.801 31 E CB -0.433 29.081 29.700 -0.309 0.000 0.743 31 E HN 0.618 nan 8.360 nan 0.000 0.453 32 T N -0.393 114.081 114.554 -0.134 0.000 2.852 32 T HA -0.023 4.327 4.350 0.001 0.000 0.256 32 T C 2.029 176.703 174.700 -0.043 0.000 1.038 32 T CA 0.962 63.014 62.100 -0.079 0.000 1.141 32 T CB -0.222 68.589 68.868 -0.095 0.000 0.869 32 T HN 0.037 nan 8.240 nan 0.000 0.439 33 S N 1.313 116.978 115.700 -0.057 0.000 2.365 33 S HA -0.121 4.350 4.470 0.001 0.000 0.221 33 S C 2.441 177.063 174.600 0.037 0.000 1.037 33 S CA 1.494 59.678 58.200 -0.027 0.000 1.060 33 S CB -1.137 62.021 63.200 -0.071 0.000 0.974 33 S HN 0.626 nan 8.310 nan 0.000 0.427 34 G N 1.404 110.252 108.800 0.080 0.000 2.476 34 G HA2 -0.216 3.744 3.960 0.001 0.000 0.218 34 G HA3 -0.216 3.744 3.960 0.001 0.000 0.218 34 G C 1.491 176.457 174.900 0.110 0.000 1.164 34 G CA 1.292 46.472 45.100 0.134 0.000 0.768 34 G HN 0.416 nan 8.290 nan 0.000 0.560 35 V N 1.478 121.440 119.914 0.080 0.000 2.255 35 V HA -0.187 3.933 4.120 0.001 0.000 0.247 35 V C 2.623 178.747 176.094 0.050 0.000 1.051 35 V CA 2.257 64.591 62.300 0.056 0.000 1.018 35 V CB -0.502 31.335 31.823 0.023 0.000 0.641 35 V HN 0.319 nan 8.190 nan 0.000 0.445 36 D N -0.048 120.375 120.400 0.038 0.000 2.133 36 D HA -0.170 4.471 4.640 0.001 0.000 0.195 36 D C 2.075 178.421 176.300 0.076 0.000 0.997 36 D CA 1.546 55.570 54.000 0.041 0.000 0.840 36 D CB -0.208 40.606 40.800 0.023 0.000 0.947 36 D HN 0.422 nan 8.370 nan 0.000 0.452 37 I N 0.285 120.913 120.570 0.096 0.000 2.142 37 I HA -0.251 3.920 4.170 0.001 0.000 0.240 37 I C 2.419 178.645 176.117 0.181 0.000 1.078 37 I CA 0.557 61.938 61.300 0.135 0.000 1.343 37 I CB -0.118 37.969 38.000 0.146 0.000 1.046 37 I HN -0.008 nan 8.210 nan 0.000 0.405 38 L N 0.302 121.626 121.223 0.168 0.000 2.056 38 L HA -0.143 4.198 4.340 0.001 0.000 0.207 38 L C 2.384 179.388 176.870 0.222 0.000 1.078 38 L CA 1.690 56.661 54.840 0.219 0.000 0.749 38 L CB -0.399 41.753 42.059 0.155 0.000 0.901 38 L HN -0.024 nan 8.230 nan 0.000 0.433 39 V N -0.032 119.954 119.914 0.120 0.000 2.295 39 V HA -0.345 3.776 4.120 0.001 0.000 0.246 39 V C 2.619 178.788 176.094 0.126 0.000 1.049 39 V CA 2.183 64.531 62.300 0.080 0.000 1.024 39 V CB -0.796 31.034 31.823 0.012 0.000 0.648 39 V HN 0.537 nan 8.190 nan 0.000 0.447 40 K N -0.360 120.113 120.400 0.122 0.000 2.044 40 K HA -0.274 4.047 4.320 0.001 0.000 0.210 40 K C 2.174 178.854 176.600 0.134 0.000 1.049 40 K CA 2.338 58.693 56.287 0.113 0.000 0.927 40 K CB -0.383 32.186 32.500 0.116 0.000 0.713 40 K HN 0.395 nan 8.250 nan 0.000 0.443 41 F N 0.868 120.862 119.950 0.074 0.000 2.102 41 F HA -0.185 4.343 4.527 0.002 0.000 0.298 41 F C 1.888 177.708 175.800 0.033 0.000 1.105 41 F CA 1.454 59.493 58.000 0.065 0.000 1.239 41 F CB -0.745 38.308 39.000 0.089 0.000 0.991 41 F HN 0.099 nan 8.300 nan 0.000 0.474 42 F N 1.641 121.353 119.950 -0.397 0.000 2.026 42 F HA -0.250 4.278 4.527 0.002 0.000 0.296 42 F C 2.902 178.458 175.800 -0.407 0.000 1.133 42 F CA 3.051 60.722 58.000 -0.547 0.000 1.188 42 F CB -1.117 37.692 39.000 -0.319 0.000 0.968 42 F HN 0.135 nan 8.300 nan 0.000 0.476 43 T N -2.471 112.072 114.554 -0.018 0.000 2.849 43 T HA -0.187 4.163 4.350 0.001 0.000 0.270 43 T C 1.863 176.460 174.700 -0.172 0.000 1.066 43 T CA 1.339 63.397 62.100 -0.069 0.000 1.130 43 T CB -0.990 67.903 68.868 0.042 0.000 0.864 43 T HN 0.389 nan 8.240 nan 0.000 0.481 44 S N 0.017 115.601 115.700 -0.194 0.000 2.556 44 S HA 0.207 4.677 4.470 0.001 0.000 0.216 44 S C 0.483 174.952 174.600 -0.218 0.000 0.970 44 S CA -0.453 57.655 58.200 -0.153 0.000 0.912 44 S CB -0.090 63.071 63.200 -0.065 0.000 0.790 44 S HN 0.431 nan 8.310 nan 0.000 0.504 45 T N 3.260 117.570 114.554 -0.408 0.000 3.410 45 T HA 0.374 4.725 4.350 0.001 0.000 0.328 45 T C -2.416 172.005 174.700 -0.464 0.000 1.567 45 T CA -1.016 60.838 62.100 -0.410 0.000 1.626 45 T CB 1.328 69.826 68.868 -0.616 0.000 0.939 45 T HN 0.004 nan 8.240 nan 0.000 0.656 46 P HA -0.178 nan 4.420 nan 0.000 0.216 46 P C 1.625 178.782 177.300 -0.238 0.000 1.157 46 P CA 1.026 63.948 63.100 -0.296 0.000 0.880 46 P CB 0.134 31.731 31.700 -0.171 0.000 0.791 47 A N -1.015 121.730 122.820 -0.124 0.000 2.178 47 A HA 0.020 4.341 4.320 0.001 0.000 0.218 47 A C 2.110 179.662 177.584 -0.053 0.000 1.157 47 A CA 1.719 53.755 52.037 -0.001 0.000 0.689 47 A CB -1.191 17.916 19.000 0.178 0.000 0.787 47 A HN 0.239 nan 8.150 nan 0.000 0.465 48 A N -1.027 121.582 122.820 -0.351 0.000 2.063 48 A HA 0.055 4.376 4.320 0.001 0.000 0.211 48 A C 1.906 179.497 177.584 0.012 0.000 1.177 48 A CA 0.718 52.510 52.037 -0.408 0.000 0.759 48 A CB -0.290 18.205 19.000 -0.840 0.000 0.857 48 A HN 0.544 nan 8.150 nan 0.000 0.468 49 Q N 0.628 120.231 119.800 -0.330 0.000 2.197 49 Q HA -0.295 4.046 4.340 0.001 0.000 0.211 49 Q C 1.704 177.746 176.000 0.069 0.000 0.993 49 Q CA 1.916 57.501 55.803 -0.363 0.000 0.883 49 Q CB -0.511 27.813 28.738 -0.690 0.000 0.916 49 Q HN 0.974 nan 8.270 nan 0.000 0.418 50 E N 0.093 120.228 120.200 -0.109 0.000 2.401 50 E HA -0.154 4.197 4.350 0.001 0.000 0.199 50 E C 0.897 177.338 176.600 -0.264 0.000 1.023 50 E CA 0.658 56.934 56.400 -0.206 0.000 0.859 50 E CB -0.234 29.235 29.700 -0.384 0.000 0.780 50 E HN 0.336 nan 8.360 nan 0.000 0.523 51 F N 0.021 120.058 119.950 0.145 0.000 2.797 51 F HA 0.207 4.735 4.527 0.001 0.000 0.302 51 F C 0.049 175.742 175.800 -0.177 0.000 1.130 51 F CA -0.044 57.948 58.000 -0.012 0.000 1.387 51 F CB 0.241 39.173 39.000 -0.113 0.000 1.107 51 F HN -0.063 nan 8.300 nan 0.000 0.577 52 F N 0.142 120.123 119.950 0.051 0.000 2.389 52 F HA 0.382 4.910 4.527 0.001 0.000 0.327 52 F C -1.784 173.982 175.800 -0.057 0.000 1.204 52 F CA -3.089 54.822 58.000 -0.148 0.000 1.209 52 F CB 0.084 38.758 39.000 -0.543 0.000 1.460 52 F HN -0.175 nan 8.300 nan 0.000 0.537 53 P HA -0.216 nan 4.420 nan 0.000 0.217 53 P C 1.261 178.671 177.300 0.183 0.000 1.151 53 P CA 1.700 64.875 63.100 0.124 0.000 0.849 53 P CB 0.198 31.942 31.700 0.074 0.000 0.787 54 K N -2.005 118.523 120.400 0.214 0.000 2.442 54 K HA -0.047 4.274 4.320 0.001 0.000 0.198 54 K C 0.889 177.795 176.600 0.510 0.000 1.042 54 K CA 0.861 57.340 56.287 0.320 0.000 0.958 54 K CB -0.303 32.399 32.500 0.336 0.000 0.766 54 K HN 0.200 nan 8.250 nan 0.000 0.474 55 F N 1.373 121.401 119.950 0.130 0.000 2.695 55 F HA 0.171 4.699 4.527 0.001 0.000 0.303 55 F C 0.603 176.446 175.800 0.072 0.000 1.091 55 F CA -1.166 56.857 58.000 0.038 0.000 1.300 55 F CB -0.583 38.362 39.000 -0.091 0.000 1.071 55 F HN -0.182 nan 8.300 nan 0.000 0.578 56 K N 0.649 121.217 120.400 0.281 0.000 2.572 56 K HA 0.108 4.428 4.320 0.001 0.000 0.273 56 K C 1.410 178.097 176.600 0.145 0.000 0.990 56 K CA 1.440 57.839 56.287 0.187 0.000 1.097 56 K CB -0.044 32.532 32.500 0.125 0.000 0.819 56 K HN 0.468 nan 8.250 nan 0.000 0.482 57 G N 3.647 112.526 108.800 0.132 0.000 5.353 57 G HA2 -0.366 3.595 3.960 0.001 0.000 0.283 57 G HA3 -0.366 3.595 3.960 0.001 0.000 0.283 57 G C 0.183 175.151 174.900 0.113 0.000 1.457 57 G CA 0.082 45.238 45.100 0.094 0.000 0.951 57 G HN 0.706 nan 8.290 nan 0.000 0.731 58 M N 2.641 122.293 119.600 0.087 0.000 2.210 58 M HA 0.093 4.574 4.480 0.001 0.000 0.428 58 M C 1.584 177.981 176.300 0.162 0.000 1.344 58 M CA 1.984 57.316 55.300 0.052 0.000 0.770 58 M CB 0.079 32.641 32.600 -0.063 0.000 1.960 58 M HN 0.971 nan 8.290 nan 0.000 0.521 59 T N -2.253 112.378 114.554 0.128 0.000 3.131 59 T HA 0.111 4.462 4.350 0.001 0.000 0.283 59 T C 0.408 175.172 174.700 0.107 0.000 0.906 59 T CA -0.184 62.028 62.100 0.185 0.000 0.882 59 T CB 0.309 69.236 68.868 0.097 0.000 1.208 59 T HN 0.592 nan 8.240 nan 0.000 0.561 60 S N 0.789 116.516 115.700 0.045 0.000 2.537 60 S HA 0.691 5.162 4.470 0.001 0.000 0.275 60 S C 1.648 176.243 174.600 -0.007 0.000 1.272 60 S CA -0.012 58.197 58.200 0.014 0.000 1.050 60 S CB 1.057 64.254 63.200 -0.005 0.000 0.961 60 S HN 0.498 nan 8.310 nan 0.000 0.496 61 A N 4.016 126.834 122.820 -0.002 0.000 1.969 61 A HA -0.028 4.293 4.320 0.001 0.000 0.218 61 A C 1.493 179.051 177.584 -0.043 0.000 1.169 61 A CA 1.966 53.993 52.037 -0.017 0.000 0.635 61 A CB -0.910 18.089 19.000 -0.002 0.000 0.810 61 A HN 0.907 nan 8.150 nan 0.000 0.445 62 D N -0.357 120.022 120.400 -0.036 0.000 2.144 62 D HA -0.130 4.511 4.640 0.001 0.000 0.200 62 D C 2.214 178.478 176.300 -0.060 0.000 0.978 62 D CA 1.478 55.453 54.000 -0.042 0.000 0.833 62 D CB -0.196 40.586 40.800 -0.030 0.000 0.961 62 D HN 0.634 nan 8.370 nan 0.000 0.470 63 Q N 0.175 119.935 119.800 -0.067 0.000 2.049 63 Q HA -0.017 4.324 4.340 0.001 0.000 0.198 63 Q C 2.327 178.241 176.000 -0.144 0.000 0.971 63 Q CA 0.655 56.406 55.803 -0.087 0.000 0.833 63 Q CB -0.150 28.543 28.738 -0.074 0.000 0.896 63 Q HN 0.302 nan 8.270 nan 0.000 0.434 64 L N 0.995 122.107 121.223 -0.185 0.000 2.043 64 L HA -0.238 4.102 4.340 0.001 0.000 0.212 64 L C 2.230 178.950 176.870 -0.250 0.000 1.075 64 L CA 1.415 56.069 54.840 -0.311 0.000 0.752 64 L CB -0.426 41.433 42.059 -0.334 0.000 0.891 64 L HN 0.163 nan 8.230 nan 0.000 0.432 65 K N 0.075 120.385 120.400 -0.150 0.000 2.362 65 K HA -0.118 4.203 4.320 0.001 0.000 0.200 65 K C 1.604 178.148 176.600 -0.092 0.000 1.046 65 K CA 0.876 57.100 56.287 -0.105 0.000 0.952 65 K CB 0.013 32.473 32.500 -0.067 0.000 0.753 65 K HN 0.330 nan 8.250 nan 0.000 0.466 66 K N 0.503 120.842 120.400 -0.100 0.000 2.374 66 K HA 0.061 4.382 4.320 0.001 0.000 0.196 66 K C 0.344 176.891 176.600 -0.089 0.000 1.023 66 K CA -0.090 56.150 56.287 -0.079 0.000 1.103 66 K CB 0.831 33.292 32.500 -0.065 0.000 0.848 66 K HN -0.126 nan 8.250 nan 0.000 0.528 67 S N 0.697 116.315 115.700 -0.137 0.000 2.430 67 S HA 0.327 4.797 4.470 0.001 0.000 0.289 67 S C 1.072 175.614 174.600 -0.096 0.000 1.143 67 S CA -0.525 57.586 58.200 -0.149 0.000 1.067 67 S CB 1.160 64.192 63.200 -0.280 0.000 0.964 67 S HN 0.310 nan 8.310 nan 0.000 0.485 68 A N 4.523 127.322 122.820 -0.035 0.000 2.024 68 A HA -0.096 4.225 4.320 0.001 0.000 0.220 68 A C 1.837 179.482 177.584 0.102 0.000 1.164 68 A CA 1.676 53.730 52.037 0.027 0.000 0.643 68 A CB -0.465 18.542 19.000 0.013 0.000 0.806 68 A HN 0.873 nan 8.150 nan 0.000 0.451 69 D N -0.269 120.171 120.400 0.067 0.000 2.097 69 D HA -0.095 4.545 4.640 0.001 0.000 0.197 69 D C 2.133 178.577 176.300 0.240 0.000 0.984 69 D CA 1.522 55.636 54.000 0.191 0.000 0.826 69 D CB -0.255 40.645 40.800 0.167 0.000 0.973 69 D HN 0.243 nan 8.370 nan 0.000 0.460 70 V N 1.414 121.246 119.914 -0.136 0.000 2.261 70 V HA -0.249 3.872 4.120 0.001 0.000 0.246 70 V C 2.567 178.731 176.094 0.116 0.000 1.047 70 V CA 1.619 63.777 62.300 -0.235 0.000 1.015 70 V CB -0.411 31.030 31.823 -0.637 0.000 0.642 70 V HN 0.113 nan 8.190 nan 0.000 0.446 71 R N -1.144 119.409 120.500 0.088 0.000 2.083 71 R HA -0.236 4.105 4.340 0.001 0.000 0.237 71 R C 2.281 178.764 176.300 0.304 0.000 1.137 71 R CA 2.207 58.403 56.100 0.161 0.000 0.951 71 R CB -0.498 29.875 30.300 0.121 0.000 0.851 71 R HN 0.748 nan 8.270 nan 0.000 0.434 72 W N 1.060 122.439 121.300 0.131 0.000 2.338 72 W HA -0.276 4.385 4.660 0.001 0.000 0.304 72 W C 1.868 178.520 176.519 0.222 0.000 1.212 72 W CA 1.682 59.116 57.345 0.148 0.000 1.264 72 W CB -0.249 29.277 29.460 0.110 0.000 1.142 72 W HN 0.320 nan 8.180 nan 0.000 0.512 73 H N -0.170 118.950 119.070 0.084 0.000 2.299 73 H HA -0.112 4.444 4.556 0.001 0.000 0.302 73 H C 2.422 177.762 175.328 0.019 0.000 1.078 73 H CA 1.724 57.766 56.048 -0.010 0.000 1.323 73 H CB -0.155 29.783 29.762 0.293 0.000 1.381 73 H HN 0.105 nan 8.280 nan 0.000 0.498 74 A N 0.673 123.642 122.820 0.248 0.000 1.972 74 A HA -0.174 4.147 4.320 0.001 0.000 0.219 74 A C 2.097 179.768 177.584 0.145 0.000 1.169 74 A CA 1.738 53.873 52.037 0.164 0.000 0.635 74 A CB -0.320 18.767 19.000 0.144 0.000 0.810 74 A HN 0.617 nan 8.150 nan 0.000 0.446 75 E N -0.758 119.521 120.200 0.131 0.000 2.152 75 E HA -0.123 4.227 4.350 0.001 0.000 0.192 75 E C 2.250 178.818 176.600 -0.053 0.000 0.983 75 E CA 0.852 57.331 56.400 0.132 0.000 0.818 75 E CB -0.050 29.819 29.700 0.281 0.000 0.758 75 E HN 0.547 nan 8.360 nan 0.000 0.467 76 R N 0.261 120.621 120.500 -0.233 0.000 2.090 76 R HA 0.003 4.344 4.340 0.001 0.000 0.228 76 R C 2.210 178.478 176.300 -0.053 0.000 1.110 76 R CA 0.741 56.675 56.100 -0.276 0.000 0.973 76 R CB -0.098 29.895 30.300 -0.512 0.000 0.869 76 R HN 0.144 nan 8.270 nan 0.000 0.440 77 I N 0.347 120.945 120.570 0.047 0.000 2.113 77 I HA -0.267 3.903 4.170 0.001 0.000 0.238 77 I C 2.295 178.490 176.117 0.130 0.000 1.070 77 I CA 1.318 62.684 61.300 0.110 0.000 1.332 77 I CB -0.184 37.904 38.000 0.147 0.000 1.044 77 I HN 0.130 nan 8.210 nan 0.000 0.402 78 I N 0.798 121.476 120.570 0.179 0.000 2.700 78 I HA -0.274 3.897 4.170 0.001 0.000 0.261 78 I C 2.039 178.366 176.117 0.350 0.000 1.219 78 I CA 1.244 62.733 61.300 0.314 0.000 1.463 78 I CB -0.256 37.936 38.000 0.318 0.000 1.092 78 I HN 0.316 nan 8.210 nan 0.000 0.452 79 N N 0.442 119.242 118.700 0.166 0.000 2.395 79 N HA 0.023 4.764 4.740 0.001 0.000 0.175 79 N C 1.796 177.348 175.510 0.069 0.000 1.029 79 N CA 1.000 54.133 53.050 0.138 0.000 0.897 79 N CB 0.235 38.721 38.487 -0.001 0.000 0.991 79 N HN 0.398 nan 8.380 nan 0.000 0.441 80 A N 0.655 123.501 122.820 0.044 0.000 1.898 80 A HA -0.038 4.283 4.320 0.001 0.000 0.216 80 A C 2.413 179.963 177.584 -0.056 0.000 1.181 80 A CA 0.972 53.006 52.037 -0.006 0.000 0.620 80 A CB -0.626 18.378 19.000 0.006 0.000 0.819 80 A HN 0.065 nan 8.150 nan 0.000 0.442 81 V N 0.857 120.751 119.914 -0.034 0.000 2.358 81 V HA -0.252 3.869 4.120 0.001 0.000 0.246 81 V C 2.422 178.302 176.094 -0.356 0.000 1.047 81 V CA 2.295 64.482 62.300 -0.188 0.000 1.035 81 V CB -1.082 30.674 31.823 -0.112 0.000 0.658 81 V HN 0.772 nan 8.190 nan 0.000 0.452 82 N N 0.502 119.141 118.700 -0.102 0.000 2.149 82 N HA -0.203 4.538 4.740 0.001 0.000 0.188 82 N C 1.482 176.853 175.510 -0.232 0.000 1.019 82 N CA 1.781 54.751 53.050 -0.132 0.000 0.857 82 N CB -0.196 38.294 38.487 0.006 0.000 0.997 82 N HN 0.459 nan 8.380 nan 0.000 0.426 83 D N -0.177 120.131 120.400 -0.153 0.000 2.144 83 D HA -0.096 4.545 4.640 0.001 0.000 0.199 83 D C 1.794 177.994 176.300 -0.168 0.000 0.984 83 D CA 1.245 55.166 54.000 -0.132 0.000 0.834 83 D CB -0.494 40.255 40.800 -0.084 0.000 0.955 83 D HN 0.458 nan 8.370 nan 0.000 0.465 84 A N 0.773 123.465 122.820 -0.213 0.000 1.898 84 A HA -0.115 4.206 4.320 0.001 0.000 0.216 84 A C 2.560 179.983 177.584 -0.268 0.000 1.181 84 A CA 1.053 52.952 52.037 -0.231 0.000 0.620 84 A CB -0.732 18.109 19.000 -0.264 0.000 0.819 84 A HN 0.131 nan 8.150 nan 0.000 0.442 85 V N -0.178 119.508 119.914 -0.380 0.000 2.343 85 V HA -0.235 3.886 4.120 0.001 0.000 0.247 85 V C 2.894 178.856 176.094 -0.220 0.000 1.051 85 V CA 1.945 64.017 62.300 -0.381 0.000 1.036 85 V CB -1.037 30.388 31.823 -0.663 0.000 0.654 85 V HN 0.596 nan 8.190 nan 0.000 0.451 86 A N -1.530 121.177 122.820 -0.187 0.000 2.206 86 A HA -0.033 4.288 4.320 0.001 0.000 0.211 86 A C 2.209 179.738 177.584 -0.092 0.000 1.158 86 A CA 1.387 53.359 52.037 -0.109 0.000 0.761 86 A CB -0.221 18.723 19.000 -0.094 0.000 0.801 86 A HN 0.427 nan 8.150 nan 0.000 0.473 87 S N -1.147 114.485 115.700 -0.114 0.000 2.568 87 S HA 0.226 4.697 4.470 0.001 0.000 0.232 87 S C 1.440 175.985 174.600 -0.093 0.000 0.975 87 S CA -0.234 57.910 58.200 -0.093 0.000 0.949 87 S CB -0.543 62.600 63.200 -0.096 0.000 0.829 87 S HN 0.536 nan 8.310 nan 0.000 0.479 88 M N 0.825 120.364 119.600 -0.102 0.000 2.435 88 M HA -0.061 4.420 4.480 0.001 0.000 0.262 88 M C 0.264 176.524 176.300 -0.067 0.000 1.065 88 M CA 1.092 56.336 55.300 -0.094 0.000 1.076 88 M CB -0.214 32.328 32.600 -0.096 0.000 1.403 88 M HN 0.148 nan 8.290 nan 0.000 0.454 89 D N -0.118 120.249 120.400 -0.055 0.000 2.388 89 D HA 0.082 4.723 4.640 0.001 0.000 0.221 89 D C -0.168 176.108 176.300 -0.040 0.000 1.133 89 D CA 0.414 54.389 54.000 -0.041 0.000 0.831 89 D CB 0.254 41.035 40.800 -0.031 0.000 0.962 89 D HN 0.166 nan 8.370 nan 0.000 0.502 90 D N 0.086 120.457 120.400 -0.048 0.000 2.586 90 D HA 0.052 4.693 4.640 0.001 0.000 0.254 90 D C 0.899 177.167 176.300 -0.053 0.000 1.248 90 D CA -0.134 53.839 54.000 -0.044 0.000 0.843 90 D CB 0.584 41.360 40.800 -0.041 0.000 1.332 90 D HN -0.265 nan 8.370 nan 0.000 0.523 91 T N 0.565 115.087 114.554 -0.053 0.000 2.699 91 T HA -0.203 4.148 4.350 0.001 0.000 0.268 91 T C 1.599 176.265 174.700 -0.055 0.000 1.036 91 T CA 1.448 63.513 62.100 -0.059 0.000 1.147 91 T CB 0.132 68.968 68.868 -0.054 0.000 0.862 91 T HN 0.470 nan 8.240 nan 0.000 0.446 92 E N 0.829 121.002 120.200 -0.046 0.000 2.097 92 E HA -0.217 4.133 4.350 0.001 0.000 0.196 92 E C 2.260 178.834 176.600 -0.044 0.000 1.000 92 E CA 1.323 57.699 56.400 -0.041 0.000 0.804 92 E CB -0.048 29.632 29.700 -0.033 0.000 0.740 92 E HN 0.439 nan 8.360 nan 0.000 0.454 93 K N 0.099 120.472 120.400 -0.045 0.000 2.031 93 K HA -0.120 4.201 4.320 0.001 0.000 0.205 93 K C 2.310 178.875 176.600 -0.058 0.000 1.049 93 K CA 1.194 57.454 56.287 -0.046 0.000 0.939 93 K CB -0.154 32.320 32.500 -0.043 0.000 0.717 93 K HN 0.179 nan 8.250 nan 0.000 0.438 94 M N 0.685 120.243 119.600 -0.071 0.000 2.108 94 M HA -0.190 4.291 4.480 0.001 0.000 0.261 94 M C 1.805 178.052 176.300 -0.088 0.000 1.066 94 M CA 1.816 57.062 55.300 -0.090 0.000 1.107 94 M CB -0.033 32.504 32.600 -0.106 0.000 1.356 94 M HN 0.115 nan 8.290 nan 0.000 0.406 95 S N 0.676 116.329 115.700 -0.078 0.000 2.348 95 S HA -0.205 4.265 4.470 0.001 0.000 0.221 95 S C 1.801 176.363 174.600 -0.064 0.000 1.033 95 S CA 1.767 59.922 58.200 -0.075 0.000 1.010 95 S CB -0.465 62.696 63.200 -0.065 0.000 0.891 95 S HN 0.589 nan 8.310 nan 0.000 0.442 96 M N 1.528 121.097 119.600 -0.053 0.000 2.073 96 M HA -0.230 4.251 4.480 0.001 0.000 0.258 96 M C 1.888 178.162 176.300 -0.042 0.000 1.070 96 M CA 1.692 56.966 55.300 -0.043 0.000 1.103 96 M CB -0.223 32.355 32.600 -0.035 0.000 1.321 96 M HN 0.134 nan 8.290 nan 0.000 0.405 97 K N -0.031 120.342 120.400 -0.045 0.000 2.097 97 K HA -0.107 4.214 4.320 0.001 0.000 0.206 97 K C 1.859 178.432 176.600 -0.045 0.000 1.049 97 K CA 1.255 57.519 56.287 -0.039 0.000 0.933 97 K CB -0.194 32.282 32.500 -0.041 0.000 0.717 97 K HN 0.425 nan 8.250 nan 0.000 0.442 98 L N 0.239 121.420 121.223 -0.070 0.000 2.179 98 L HA -0.074 4.267 4.340 0.001 0.000 0.208 98 L C 2.414 179.234 176.870 -0.084 0.000 1.096 98 L CA 0.769 55.552 54.840 -0.095 0.000 0.779 98 L CB -0.189 41.788 42.059 -0.137 0.000 0.922 98 L HN 0.108 nan 8.230 nan 0.000 0.443 99 R N 0.058 120.517 120.500 -0.067 0.000 2.073 99 R HA -0.210 4.130 4.340 0.001 0.000 0.234 99 R C 1.868 178.146 176.300 -0.037 0.000 1.134 99 R CA 1.972 58.040 56.100 -0.053 0.000 0.952 99 R CB -0.430 29.841 30.300 -0.047 0.000 0.850 99 R HN 0.313 nan 8.270 nan 0.000 0.433 100 D N 0.461 120.842 120.400 -0.030 0.000 2.104 100 D HA -0.172 4.469 4.640 0.001 0.000 0.194 100 D C 1.739 178.042 176.300 0.006 0.000 0.994 100 D CA 0.820 54.808 54.000 -0.020 0.000 0.830 100 D CB 0.055 40.846 40.800 -0.014 0.000 0.959 100 D HN -0.018 nan 8.370 nan 0.000 0.452 101 L N -0.006 121.236 121.223 0.033 0.000 2.131 101 L HA -0.064 4.277 4.340 0.001 0.000 0.210 101 L C 2.335 179.343 176.870 0.229 0.000 1.092 101 L CA 1.295 56.218 54.840 0.139 0.000 0.759 101 L CB -0.855 41.261 42.059 0.095 0.000 0.903 101 L HN 0.049 nan 8.230 nan 0.000 0.435 102 S N -0.928 114.806 115.700 0.058 0.000 2.355 102 S HA -0.126 4.345 4.470 0.001 0.000 0.222 102 S C 2.113 176.756 174.600 0.071 0.000 1.031 102 S CA 1.244 59.489 58.200 0.075 0.000 0.993 102 S CB -0.643 62.560 63.200 0.005 0.000 0.859 102 S HN 0.552 nan 8.310 nan 0.000 0.453 103 G N 1.152 109.935 108.800 -0.029 0.000 2.440 103 G HA2 -0.199 3.762 3.960 0.001 0.000 0.218 103 G HA3 -0.199 3.762 3.960 0.001 0.000 0.218 103 G C 1.549 176.335 174.900 -0.189 0.000 1.154 103 G CA 0.842 45.870 45.100 -0.119 0.000 0.767 103 G HN 0.557 nan 8.290 nan 0.000 0.552 104 K N -0.525 119.758 120.400 -0.195 0.000 2.057 104 K HA -0.091 4.230 4.320 0.001 0.000 0.207 104 K C 2.275 178.393 176.600 -0.804 0.000 1.049 104 K CA 1.344 57.305 56.287 -0.543 0.000 0.931 104 K CB -0.247 31.943 32.500 -0.515 0.000 0.714 104 K HN 0.399 nan 8.250 nan 0.000 0.440 105 H N -0.016 118.915 119.070 -0.231 0.000 2.321 105 H HA -0.053 4.504 4.556 0.001 0.000 0.300 105 H C 1.982 177.325 175.328 0.026 0.000 1.087 105 H CA 1.753 57.886 56.048 0.141 0.000 1.319 105 H CB -0.135 29.975 29.762 0.581 0.000 1.379 105 H HN 0.266 nan 8.280 nan 0.000 0.501 106 A N 0.715 123.437 122.820 -0.164 0.000 1.897 106 A HA -0.117 4.204 4.320 0.001 0.000 0.215 106 A C 1.968 179.368 177.584 -0.307 0.000 1.181 106 A CA 1.567 53.242 52.037 -0.603 0.000 0.620 106 A CB -0.093 18.125 19.000 -1.303 0.000 0.821 106 A HN 0.334 nan 8.150 nan 0.000 0.443 107 K N -0.706 119.525 120.400 -0.282 0.000 2.211 107 K HA 0.122 4.443 4.320 0.001 0.000 0.201 107 K C 1.835 178.317 176.600 -0.197 0.000 1.052 107 K CA 1.239 57.400 56.287 -0.211 0.000 0.973 107 K CB 0.154 32.535 32.500 -0.198 0.000 0.766 107 K HN 0.390 nan 8.250 nan 0.000 0.466 108 S N -0.027 115.482 115.700 -0.318 0.000 2.811 108 S HA 0.111 4.582 4.470 0.001 0.000 0.237 108 S C 1.350 175.879 174.600 -0.119 0.000 1.038 108 S CA -0.041 57.986 58.200 -0.288 0.000 0.881 108 S CB -0.041 62.875 63.200 -0.473 0.000 0.815 108 S HN 0.077 nan 8.310 nan 0.000 0.582 109 F N 2.094 121.996 119.950 -0.079 0.000 2.502 109 F HA 0.230 4.757 4.527 0.001 0.000 0.298 109 F C 0.998 176.813 175.800 0.026 0.000 1.111 109 F CA -0.003 57.954 58.000 -0.071 0.000 1.445 109 F CB -1.397 37.490 39.000 -0.188 0.000 1.081 109 F HN 0.184 nan 8.300 nan 0.000 0.558 110 Q N 0.359 120.251 119.800 0.152 0.000 2.435 110 Q HA -0.157 4.183 4.340 0.001 0.000 0.312 110 Q C -0.366 175.786 176.000 0.254 0.000 1.333 110 Q CA 0.375 56.283 55.803 0.174 0.000 0.883 110 Q CB -1.839 26.996 28.738 0.161 0.000 1.170 110 Q HN 0.359 nan 8.270 nan 0.000 0.443 111 V N -2.540 117.508 119.914 0.224 0.000 2.607 111 V HA 0.372 4.493 4.120 0.001 0.000 0.289 111 V C 0.453 176.390 176.094 -0.262 0.000 1.053 111 V CA -0.821 61.429 62.300 -0.082 0.000 0.996 111 V CB 1.888 33.695 31.823 -0.027 0.000 0.995 111 V HN 0.188 nan 8.190 nan 0.000 0.476 112 D N 5.224 125.139 120.400 -0.807 0.000 2.412 112 D HA 0.185 4.826 4.640 0.001 0.000 0.257 112 D C -1.490 174.460 176.300 -0.583 0.000 1.217 112 D CA -1.538 52.163 54.000 -0.499 0.000 0.897 112 D CB 1.771 42.325 40.800 -0.411 0.000 1.132 112 D HN 0.432 nan 8.370 nan 0.000 0.493 113 P HA -0.189 nan 4.420 nan 0.000 0.217 113 P C 1.112 178.069 177.300 -0.573 0.000 1.151 113 P CA 1.190 63.811 63.100 -0.798 0.000 0.849 113 P CB 0.227 31.505 31.700 -0.703 0.000 0.787 114 Q N -2.094 117.395 119.800 -0.518 0.000 2.364 114 Q HA -0.124 4.217 4.340 0.001 0.000 0.207 114 Q C 1.587 177.312 176.000 -0.459 0.000 0.970 114 Q CA 1.241 56.772 55.803 -0.453 0.000 0.888 114 Q CB -0.852 27.593 28.738 -0.487 0.000 0.951 114 Q HN 0.473 nan 8.270 nan 0.000 0.469 115 Y N -0.766 119.353 120.300 -0.302 0.000 2.519 115 Y HA -0.023 4.527 4.550 0.001 0.000 0.287 115 Y C 1.693 177.488 175.900 -0.176 0.000 1.128 115 Y CA -0.186 57.815 58.100 -0.165 0.000 1.282 115 Y CB -0.342 38.062 38.460 -0.094 0.000 1.027 115 Y HN -0.033 nan 8.280 nan 0.000 0.551 116 F N 1.179 121.100 119.950 -0.048 0.000 2.120 116 F HA -0.275 4.254 4.527 0.002 0.000 0.300 116 F C 2.274 178.006 175.800 -0.114 0.000 1.095 116 F CA 1.719 59.643 58.000 -0.127 0.000 1.249 116 F CB -0.869 38.024 39.000 -0.179 0.000 0.995 116 F HN 0.114 nan 8.300 nan 0.000 0.480 117 K N -0.141 120.323 120.400 0.106 0.000 2.148 117 K HA -0.052 4.269 4.320 0.001 0.000 0.204 117 K C 1.795 178.432 176.600 0.062 0.000 1.050 117 K CA 1.584 57.902 56.287 0.052 0.000 0.942 117 K CB -0.912 31.603 32.500 0.025 0.000 0.724 117 K HN 0.179 nan 8.250 nan 0.000 0.446 118 V N 1.558 121.535 119.914 0.105 0.000 2.453 118 V HA -0.182 3.938 4.120 0.001 0.000 0.247 118 V C 2.208 178.372 176.094 0.116 0.000 1.048 118 V CA 1.206 63.621 62.300 0.192 0.000 1.049 118 V CB -0.418 31.651 31.823 0.410 0.000 0.672 118 V HN 0.286 nan 8.190 nan 0.000 0.457 119 L N 1.078 122.190 121.223 -0.185 0.000 2.109 119 L HA 0.067 4.408 4.340 0.001 0.000 0.207 119 L C 2.396 179.212 176.870 -0.091 0.000 1.086 119 L CA 2.215 56.788 54.840 -0.445 0.000 0.760 119 L CB -0.971 40.613 42.059 -0.792 0.000 0.910 119 L HN 0.200 nan 8.230 nan 0.000 0.437 120 A N -0.547 122.257 122.820 -0.027 0.000 2.015 120 A HA -0.003 4.318 4.320 0.001 0.000 0.219 120 A C 2.411 180.052 177.584 0.094 0.000 1.163 120 A CA 1.430 53.486 52.037 0.032 0.000 0.646 120 A CB -0.929 18.070 19.000 -0.003 0.000 0.806 120 A HN 0.548 nan 8.150 nan 0.000 0.448 121 A N -0.562 122.312 122.820 0.091 0.000 1.930 121 A HA 0.054 4.375 4.320 0.001 0.000 0.217 121 A C 2.168 179.833 177.584 0.136 0.000 1.175 121 A CA 1.566 53.672 52.037 0.115 0.000 0.627 121 A CB -0.746 18.319 19.000 0.108 0.000 0.815 121 A HN 0.336 nan 8.150 nan 0.000 0.443 122 V N 0.290 120.290 119.914 0.143 0.000 2.343 122 V HA -0.268 3.853 4.120 0.001 0.000 0.247 122 V C 2.403 178.590 176.094 0.154 0.000 1.051 122 V CA 2.011 64.404 62.300 0.154 0.000 1.036 122 V CB -0.648 31.290 31.823 0.193 0.000 0.654 122 V HN 0.570 nan 8.190 nan 0.000 0.451 123 I N 0.341 121.020 120.570 0.182 0.000 2.113 123 I HA -0.230 3.941 4.170 0.001 0.000 0.238 123 I C 2.748 179.028 176.117 0.273 0.000 1.070 123 I CA 1.550 63.005 61.300 0.258 0.000 1.332 123 I CB -0.750 37.448 38.000 0.330 0.000 1.044 123 I HN 0.277 nan 8.210 nan 0.000 0.402 124 A N 0.521 123.555 122.820 0.357 0.000 1.903 124 A HA -0.360 3.961 4.320 0.001 0.000 0.219 124 A C 1.982 179.617 177.584 0.086 0.000 1.191 124 A CA 2.657 54.895 52.037 0.335 0.000 0.638 124 A CB -0.972 18.260 19.000 0.387 0.000 0.823 124 A HN 0.528 nan 8.150 nan 0.000 0.451 125 D N -1.620 118.839 120.400 0.099 0.000 2.178 125 D HA -0.086 4.555 4.640 0.001 0.000 0.201 125 D C 1.846 178.159 176.300 0.022 0.000 0.980 125 D CA 1.793 55.826 54.000 0.055 0.000 0.842 125 D CB -0.040 40.803 40.800 0.070 0.000 0.948 125 D HN 0.387 nan 8.370 nan 0.000 0.472 126 T N -1.158 113.416 114.554 0.033 0.000 2.937 126 T HA -0.014 4.336 4.350 0.001 0.000 0.260 126 T C 1.936 176.608 174.700 -0.046 0.000 1.051 126 T CA 0.787 62.895 62.100 0.012 0.000 1.141 126 T CB 0.080 68.978 68.868 0.050 0.000 0.879 126 T HN -0.017 nan 8.240 nan 0.000 0.459 127 V N 0.626 120.471 119.914 -0.114 0.000 2.331 127 V HA 0.371 4.492 4.120 0.001 0.000 0.242 127 V C 1.211 177.125 176.094 -0.300 0.000 1.034 127 V CA 1.087 63.234 62.300 -0.255 0.000 1.027 127 V CB -0.321 31.186 31.823 -0.527 0.000 0.667 127 V HN 0.457 nan 8.190 nan 0.000 0.457 128 A N -0.025 122.589 122.820 -0.343 0.000 3.158 128 A HA 0.737 5.058 4.320 0.001 0.000 0.302 128 A C -0.023 177.514 177.584 -0.078 0.000 1.162 128 A CA 0.103 52.022 52.037 -0.197 0.000 0.824 128 A CB 0.039 18.901 19.000 -0.229 0.000 1.322 128 A HN 0.509 nan 8.150 nan 0.000 0.510 129 A N 0.388 123.185 122.820 -0.039 0.000 2.545 129 A HA 0.479 4.800 4.320 0.001 0.000 0.253 129 A C 1.676 179.271 177.584 0.018 0.000 1.074 129 A CA 1.232 53.272 52.037 0.006 0.000 0.760 129 A CB -0.452 18.552 19.000 0.008 0.000 1.005 129 A HN 2.567 nan 8.150 nan 0.000 0.506 130 G N 2.108 110.931 108.800 0.038 0.000 2.217 130 G HA2 -0.242 3.719 3.960 0.001 0.000 0.246 130 G HA3 -0.242 3.719 3.960 0.001 0.000 0.246 130 G C 0.067 174.997 174.900 0.049 0.000 0.990 130 G CA 0.486 45.610 45.100 0.039 0.000 0.627 130 G HN 1.115 nan 8.290 nan 0.000 0.522 131 D N 0.696 121.133 120.400 0.062 0.000 2.343 131 D HA 0.664 5.305 4.640 0.001 0.000 0.255 131 D C 1.484 177.847 176.300 0.105 0.000 1.187 131 D CA 0.819 54.868 54.000 0.082 0.000 0.875 131 D CB 0.905 41.764 40.800 0.098 0.000 1.136 131 D HN 0.453 nan 8.370 nan 0.000 0.469 132 A N 3.325 126.189 122.820 0.074 0.000 2.014 132 A HA 0.069 4.389 4.320 0.001 0.000 0.218 132 A C 2.024 179.645 177.584 0.061 0.000 1.163 132 A CA 1.289 53.362 52.037 0.060 0.000 0.652 132 A CB -0.617 18.405 19.000 0.037 0.000 0.808 132 A HN 0.674 nan 8.150 nan 0.000 0.449 133 G N -1.201 107.646 108.800 0.078 0.000 2.404 133 G HA2 -0.188 3.773 3.960 0.001 0.000 0.215 133 G HA3 -0.188 3.773 3.960 0.001 0.000 0.215 133 G C 1.408 176.354 174.900 0.077 0.000 1.174 133 G CA 1.052 46.192 45.100 0.066 0.000 0.780 133 G HN 0.421 nan 8.290 nan 0.000 0.537 134 F N 1.552 121.501 119.950 -0.002 0.000 2.171 134 F HA 0.023 4.550 4.527 0.001 0.000 0.300 134 F C 2.727 178.518 175.800 -0.014 0.000 1.090 134 F CA 1.536 59.533 58.000 -0.005 0.000 1.293 134 F CB 0.089 39.105 39.000 0.027 0.000 1.013 134 F HN 0.166 nan 8.300 nan 0.000 0.486 135 E N -0.013 120.254 120.200 0.112 0.000 2.110 135 E HA -0.266 4.085 4.350 0.001 0.000 0.193 135 E C 2.213 178.778 176.600 -0.059 0.000 0.988 135 E CA 1.118 57.538 56.400 0.034 0.000 0.804 135 E CB -0.263 29.471 29.700 0.058 0.000 0.745 135 E HN 0.413 nan 8.360 nan 0.000 0.458 136 K N 1.074 121.438 120.400 -0.059 0.000 2.057 136 K HA -0.122 4.199 4.320 0.001 0.000 0.207 136 K C 2.297 178.807 176.600 -0.150 0.000 1.049 136 K CA 0.679 56.916 56.287 -0.083 0.000 0.931 136 K CB -0.090 32.374 32.500 -0.059 0.000 0.714 136 K HN 0.100 nan 8.250 nan 0.000 0.440 137 L N 0.664 121.748 121.223 -0.232 0.000 2.017 137 L HA -0.201 4.140 4.340 0.001 0.000 0.208 137 L C 2.274 178.939 176.870 -0.340 0.000 1.073 137 L CA 1.366 56.009 54.840 -0.327 0.000 0.745 137 L CB -0.275 41.479 42.059 -0.509 0.000 0.894 137 L HN 0.370 nan 8.230 nan 0.000 0.432 138 M N -0.743 118.636 119.600 -0.367 0.000 2.159 138 M HA -0.164 4.317 4.480 0.001 0.000 0.263 138 M C 2.402 178.599 176.300 -0.171 0.000 1.063 138 M CA 1.413 56.555 55.300 -0.264 0.000 1.110 138 M CB -1.399 31.098 32.600 -0.173 0.000 1.374 138 M HN 0.189 nan 8.290 nan 0.000 0.411 139 S N 0.410 116.027 115.700 -0.137 0.000 2.383 139 S HA -0.056 4.415 4.470 0.001 0.000 0.227 139 S C 1.965 176.493 174.600 -0.121 0.000 1.026 139 S CA 1.154 59.293 58.200 -0.103 0.000 0.981 139 S CB -0.215 62.939 63.200 -0.076 0.000 0.818 139 S HN 0.448 nan 8.310 nan 0.000 0.472 140 M N 0.696 120.211 119.600 -0.142 0.000 2.117 140 M HA -0.048 4.433 4.480 0.001 0.000 0.262 140 M C 1.927 178.128 176.300 -0.166 0.000 1.065 140 M CA 1.415 56.630 55.300 -0.142 0.000 1.114 140 M CB -0.541 31.970 32.600 -0.149 0.000 1.361 140 M HN 0.266 nan 8.290 nan 0.000 0.408 141 I N -0.556 119.895 120.570 -0.199 0.000 2.142 141 I HA -0.319 3.852 4.170 0.001 0.000 0.240 141 I C 2.447 178.415 176.117 -0.249 0.000 1.078 141 I CA 1.127 62.292 61.300 -0.225 0.000 1.343 141 I CB -0.558 37.296 38.000 -0.243 0.000 1.046 141 I HN 0.389 nan 8.210 nan 0.000 0.405 142 C N 0.872 120.045 119.300 -0.213 0.000 2.413 142 C HA -0.158 4.302 4.460 0.001 0.000 0.277 142 C C 2.760 177.630 174.990 -0.199 0.000 1.265 142 C CA 0.630 59.522 59.018 -0.210 0.000 1.752 142 C CB -0.948 26.736 27.740 -0.093 0.000 1.998 142 C HN 0.433 nan 8.230 nan 0.000 0.489 143 I N 0.312 120.792 120.570 -0.150 0.000 2.202 143 I HA -0.202 3.969 4.170 0.001 0.000 0.242 143 I C 2.407 178.444 176.117 -0.133 0.000 1.091 143 I CA 1.553 62.784 61.300 -0.116 0.000 1.368 143 I CB -0.357 37.588 38.000 -0.091 0.000 1.058 143 I HN 0.307 nan 8.210 nan 0.000 0.410 144 L N 0.097 121.225 121.223 -0.159 0.000 2.046 144 L HA -0.221 4.120 4.340 0.001 0.000 0.208 144 L C 2.415 179.163 176.870 -0.203 0.000 1.077 144 L CA 1.248 55.997 54.840 -0.152 0.000 0.747 144 L CB -0.458 41.509 42.059 -0.153 0.000 0.896 144 L HN 0.257 nan 8.230 nan 0.000 0.432 145 L N -0.528 120.477 121.223 -0.362 0.000 2.450 145 L HA -0.177 4.164 4.340 0.001 0.000 0.224 145 L C 2.229 178.827 176.870 -0.453 0.000 1.149 145 L CA 0.995 55.456 54.840 -0.631 0.000 0.816 145 L CB -0.323 40.971 42.059 -1.274 0.000 0.932 145 L HN 0.271 nan 8.230 nan 0.000 0.449 146 R N -1.259 119.122 120.500 -0.198 0.000 2.397 146 R HA 0.041 4.381 4.340 0.001 0.000 0.241 146 R C 2.334 178.735 176.300 0.169 0.000 0.914 146 R CA 0.653 56.780 56.100 0.046 0.000 1.071 146 R CB 0.268 30.547 30.300 -0.034 0.000 1.116 146 R HN 0.353 nan 8.270 nan 0.000 0.524 147 S N 0.936 116.672 115.700 0.060 0.000 2.387 147 S HA -0.192 4.279 4.470 0.001 0.000 0.230 147 S C 2.040 176.681 174.600 0.068 0.000 1.035 147 S CA 1.326 59.550 58.200 0.041 0.000 1.014 147 S CB -0.084 63.108 63.200 -0.014 0.000 0.836 147 S HN 0.333 nan 8.310 nan 0.000 0.466 148 A N -0.285 122.588 122.820 0.088 0.000 2.169 148 A HA 0.368 4.688 4.320 0.001 0.000 0.212 148 A C 0.592 178.144 177.584 -0.052 0.000 1.153 148 A CA -0.150 51.877 52.037 -0.017 0.000 0.756 148 A CB -0.444 18.491 19.000 -0.109 0.000 0.813 148 A HN 0.522 nan 8.150 nan 0.000 0.471 149 Y N 0.000 120.312 120.300 0.020 0.000 2.660 149 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 149 Y CA 0.000 58.117 58.100 0.028 0.000 1.940 149 Y CB 0.000 38.492 38.460 0.053 0.000 1.050 149 Y HN 0.000 nan 8.280 nan 0.000 0.758