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 2oh1_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKITAGGLEF LVRFAAPTDR LKINDLXIDT ARWLKESGST QWSDILHGFD DATA SEQUENCE VHNIEQRIEL GEVALFETEA GALAGAXIIR KTPSDWDTDL WEDLAIDKAY DATA SEQUENCE YLHRIXVSRA FSGISLSKQX IYFAEKLGIE XSVPFIRLDC IESNETLNQX DATA SEQUENCE YVRYGFQFSG KKNGFYLYQK ELSQK 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.511 175.510 0.002 0.000 1.280 4 N CA 0.000 53.070 53.050 0.034 0.000 0.885 4 N CB 0.000 nan 38.487 nan 0.000 1.341 5 K N 0.284 120.714 120.400 0.050 0.000 2.203 5 K HA 0.888 5.207 4.320 -0.001 0.000 0.251 5 K C -0.225 176.448 176.600 0.122 0.000 0.944 5 K CA -0.193 56.130 56.287 0.060 0.000 0.829 5 K CB 0.844 33.372 32.500 0.047 0.000 1.125 5 K HN 1.071 nan 8.250 nan 0.000 0.430 6 I N -2.240 118.426 120.570 0.160 0.000 2.892 6 I HA 0.734 4.904 4.170 -0.001 0.000 0.306 6 I C -0.518 175.729 176.117 0.217 0.000 1.078 6 I CA -0.618 60.804 61.300 0.203 0.000 1.032 6 I CB 2.908 41.051 38.000 0.239 0.000 1.229 6 I HN 0.468 nan 8.210 nan 0.000 0.435 7 T N 2.975 117.632 114.554 0.172 0.000 2.848 7 T HA 0.815 5.164 4.350 -0.001 0.000 0.285 7 T C -0.696 174.099 174.700 0.159 0.000 0.995 7 T CA -0.575 61.623 62.100 0.164 0.000 0.970 7 T CB 1.581 70.496 68.868 0.078 0.000 0.976 7 T HN 0.922 nan 8.240 nan 0.000 0.441 8 A N 1.268 124.238 122.820 0.250 0.000 2.459 8 A HA 0.776 5.095 4.320 -0.001 0.000 0.296 8 A C 0.801 178.506 177.584 0.202 0.000 1.039 8 A CA -0.167 51.968 52.037 0.164 0.000 0.698 8 A CB 0.902 19.940 19.000 0.064 0.000 1.261 8 A HN 1.593 nan 8.150 nan 0.000 0.405 9 G N 0.846 109.714 108.800 0.114 0.000 2.225 9 G HA2 0.156 4.115 3.960 -0.001 0.000 0.267 9 G HA3 0.156 4.115 3.960 -0.001 0.000 0.267 9 G C 1.708 176.664 174.900 0.093 0.000 1.024 9 G CA 1.351 46.514 45.100 0.106 0.000 0.784 9 G HN 2.899 nan 8.290 nan 0.000 0.507 10 G N -2.076 106.768 108.800 0.074 0.000 2.155 10 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.257 10 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.257 10 G C 0.295 175.216 174.900 0.036 0.000 0.983 10 G CA 0.910 46.039 45.100 0.048 0.000 0.676 10 G HN 1.472 nan 8.290 nan 0.000 0.528 11 L N -0.664 120.595 121.223 0.060 0.000 2.333 11 L HA 0.855 5.194 4.340 -0.001 0.000 0.269 11 L C 0.472 177.231 176.870 -0.185 0.000 1.010 11 L CA -0.528 54.272 54.840 -0.066 0.000 0.818 11 L CB 1.718 43.750 42.059 -0.044 0.000 1.306 11 L HN 0.264 nan 8.230 nan 0.000 0.430 12 E N 1.746 121.719 120.200 -0.379 0.000 2.191 12 E HA 0.700 5.049 4.350 -0.001 0.000 0.278 12 E C -1.488 174.707 176.600 -0.676 0.000 0.972 12 E CA -0.325 55.888 56.400 -0.312 0.000 0.804 12 E CB 1.439 31.033 29.700 -0.176 0.000 1.110 12 E HN 0.372 nan 8.360 nan 0.000 0.394 13 F N -0.274 119.642 119.950 -0.058 0.000 2.599 13 F HA 0.610 5.136 4.527 -0.001 0.000 0.311 13 F C -0.151 175.605 175.800 -0.073 0.000 1.076 13 F CA -0.951 56.998 58.000 -0.086 0.000 0.937 13 F CB 2.064 41.016 39.000 -0.079 0.000 1.282 13 F HN 0.407 nan 8.300 nan 0.000 0.460 14 L N 2.723 123.982 121.223 0.061 0.000 2.317 14 L HA 0.791 5.130 4.340 -0.001 0.000 0.281 14 L C -0.903 175.848 176.870 -0.199 0.000 1.024 14 L CA -1.086 53.721 54.840 -0.055 0.000 0.810 14 L CB 1.731 43.744 42.059 -0.076 0.000 1.240 14 L HN 0.292 nan 8.230 nan 0.000 0.427 15 V N 2.646 122.349 119.914 -0.352 0.000 2.581 15 V HA 0.715 4.835 4.120 -0.001 0.000 0.303 15 V C -0.248 175.471 176.094 -0.625 0.000 1.041 15 V CA -0.702 61.124 62.300 -0.790 0.000 0.907 15 V CB 1.685 32.780 31.823 -1.214 0.000 0.994 15 V HN 0.934 nan 8.190 nan 0.000 0.442 16 R N 2.217 122.291 120.500 -0.710 0.000 2.710 16 R HA 0.596 4.935 4.340 -0.001 0.000 0.270 16 R C -1.801 174.183 176.300 -0.526 0.000 1.021 16 R CA -0.801 55.028 56.100 -0.452 0.000 0.889 16 R CB 1.200 31.372 30.300 -0.213 0.000 1.243 16 R HN 0.358 nan 8.270 nan 0.000 0.464 17 F N 1.427 121.306 119.950 -0.120 0.000 2.429 17 F HA 0.405 4.931 4.527 -0.002 0.000 0.348 17 F C 1.235 176.991 175.800 -0.072 0.000 1.109 17 F CA 0.358 58.315 58.000 -0.072 0.000 1.232 17 F CB 1.107 40.100 39.000 -0.012 0.000 1.157 17 F HN 0.770 nan 8.300 nan 0.000 0.564 18 A N 2.294 125.180 122.820 0.109 0.000 2.520 18 A HA 0.536 4.855 4.320 -0.001 0.000 0.235 18 A C 0.036 177.660 177.584 0.066 0.000 1.065 18 A CA 0.174 52.243 52.037 0.053 0.000 0.764 18 A CB -0.252 18.776 19.000 0.045 0.000 1.002 18 A HN 0.955 nan 8.150 nan 0.000 0.502 19 A N 2.603 125.444 122.820 0.034 0.000 2.346 19 A HA 0.774 5.093 4.320 -0.001 0.000 0.313 19 A C -1.789 175.806 177.584 0.018 0.000 1.140 19 A CA -1.721 50.331 52.037 0.026 0.000 0.826 19 A CB 0.472 19.483 19.000 0.018 0.000 1.332 19 A HN 0.493 nan 8.150 nan 0.000 0.457 20 P HA -0.178 nan 4.420 nan 0.000 0.216 20 P C 1.445 178.751 177.300 0.009 0.000 1.150 20 P CA 2.500 65.607 63.100 0.011 0.000 0.843 20 P CB -0.088 31.617 31.700 0.008 0.000 0.787 21 T N -4.489 110.069 114.554 0.007 0.000 3.051 21 T HA -0.083 4.266 4.350 -0.001 0.000 0.269 21 T C 1.161 175.864 174.700 0.005 0.000 1.127 21 T CA 0.902 63.005 62.100 0.005 0.000 1.107 21 T CB -0.720 68.150 68.868 0.003 0.000 0.898 21 T HN 0.098 nan 8.240 nan 0.000 0.517 22 D N 1.068 121.472 120.400 0.006 0.000 2.355 22 D HA 0.043 4.682 4.640 -0.001 0.000 0.218 22 D C 2.061 178.366 176.300 0.009 0.000 1.004 22 D CA 0.119 54.123 54.000 0.006 0.000 0.880 22 D CB -0.150 40.652 40.800 0.004 0.000 0.911 22 D HN 0.466 nan 8.370 nan 0.000 0.528 23 R N 0.895 121.402 120.500 0.010 0.000 2.096 23 R HA -0.125 4.214 4.340 -0.001 0.000 0.240 23 R C 2.230 178.535 176.300 0.007 0.000 1.139 23 R CA 1.040 57.147 56.100 0.011 0.000 0.952 23 R CB -0.287 30.019 30.300 0.010 0.000 0.854 23 R HN 0.146 nan 8.270 nan 0.000 0.436 24 L N 0.419 121.645 121.223 0.005 0.000 2.093 24 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 24 L C 2.673 179.543 176.870 0.001 0.000 1.085 24 L CA 1.405 56.246 54.840 0.001 0.000 0.755 24 L CB -0.322 41.738 42.059 0.001 0.000 0.904 24 L HN 0.268 nan 8.230 nan 0.000 0.435 25 K N 0.800 121.202 120.400 0.004 0.000 2.097 25 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 25 K C 2.023 178.627 176.600 0.007 0.000 1.050 25 K CA 1.144 57.434 56.287 0.005 0.000 0.938 25 K CB -0.009 32.494 32.500 0.006 0.000 0.718 25 K HN 0.173 nan 8.250 nan 0.000 0.442 26 I N 1.385 121.962 120.570 0.012 0.000 2.226 26 I HA -0.303 3.867 4.170 -0.001 0.000 0.245 26 I C 1.858 177.984 176.117 0.015 0.000 1.100 26 I CA 0.915 62.228 61.300 0.022 0.000 1.374 26 I CB -0.463 37.557 38.000 0.033 0.000 1.057 26 I HN 0.222 nan 8.210 nan 0.000 0.413 27 N N 1.137 119.840 118.700 0.004 0.000 2.018 27 N HA -0.222 4.517 4.740 -0.001 0.000 0.196 27 N C 1.521 177.015 175.510 -0.027 0.000 1.043 27 N CA 1.718 54.761 53.050 -0.012 0.000 0.856 27 N CB -0.576 37.901 38.487 -0.017 0.000 1.042 27 N HN 0.286 nan 8.380 nan 0.000 0.423 28 D N 0.333 120.721 120.400 -0.020 0.000 2.123 28 D HA -0.097 4.542 4.640 -0.001 0.000 0.196 28 D C 1.105 177.381 176.300 -0.039 0.000 0.992 28 D CA 0.266 54.250 54.000 -0.026 0.000 0.833 28 D CB -0.476 40.316 40.800 -0.014 0.000 0.954 28 D HN 0.125 nan 8.370 nan 0.000 0.455 32 D N 1.224 121.555 120.400 -0.116 0.000 2.149 32 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 32 D C 1.879 178.144 176.300 -0.057 0.000 0.972 32 D CA 1.983 55.948 54.000 -0.059 0.000 0.835 32 D CB -0.143 40.634 40.800 -0.038 0.000 0.966 32 D HN 0.289 nan 8.370 nan 0.000 0.476 33 T N 0.718 115.164 114.554 -0.180 0.000 2.777 33 T HA -0.072 4.277 4.350 -0.001 0.000 0.266 33 T C 2.041 176.641 174.700 -0.167 0.000 1.040 33 T CA 1.346 63.341 62.100 -0.175 0.000 1.141 33 T CB -0.210 68.501 68.868 -0.261 0.000 0.868 33 T HN 0.176 nan 8.240 nan 0.000 0.444 34 A N 1.933 124.487 122.820 -0.443 0.000 1.877 34 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 34 A C 2.387 179.965 177.584 -0.011 0.000 1.186 34 A CA 1.386 53.283 52.037 -0.232 0.000 0.620 34 A CB -0.523 18.320 19.000 -0.262 0.000 0.822 34 A HN 0.386 nan 8.150 nan 0.000 0.443 35 R N -2.240 118.253 120.500 -0.011 0.000 2.091 35 R HA -0.223 4.116 4.340 -0.001 0.000 0.238 35 R C 2.056 178.409 176.300 0.089 0.000 1.136 35 R CA 1.771 57.891 56.100 0.034 0.000 0.959 35 R CB -0.407 29.910 30.300 0.028 0.000 0.856 35 R HN 0.794 nan 8.270 nan 0.000 0.437 36 W N 1.246 122.516 121.300 -0.050 0.000 2.381 36 W HA -0.109 4.550 4.660 -0.001 0.000 0.301 36 W C 1.649 178.167 176.519 -0.003 0.000 1.205 36 W CA 1.151 58.482 57.345 -0.024 0.000 1.285 36 W CB -0.194 29.251 29.460 -0.024 0.000 1.133 36 W HN -0.035 nan 8.180 nan 0.000 0.521 37 L N 0.784 122.191 121.223 0.307 0.000 2.042 37 L HA -0.263 4.076 4.340 -0.001 0.000 0.210 37 L C 2.516 179.374 176.870 -0.020 0.000 1.076 37 L CA 1.805 56.743 54.840 0.164 0.000 0.749 37 L CB -1.022 41.196 42.059 0.265 0.000 0.893 37 L HN -0.078 nan 8.230 nan 0.000 0.432 38 K N 0.278 120.676 120.400 -0.003 0.000 2.002 38 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 38 K C 2.010 178.545 176.600 -0.108 0.000 1.048 38 K CA 1.475 57.742 56.287 -0.034 0.000 0.930 38 K CB -0.132 32.364 32.500 -0.007 0.000 0.714 38 K HN 0.090 nan 8.250 nan 0.000 0.438 39 E N 0.167 120.271 120.200 -0.161 0.000 2.268 39 E HA -0.083 4.266 4.350 -0.001 0.000 0.195 39 E C 1.827 178.240 176.600 -0.312 0.000 0.995 39 E CA 1.246 57.522 56.400 -0.206 0.000 0.836 39 E CB -0.169 29.411 29.700 -0.201 0.000 0.763 39 E HN 0.518 nan 8.360 nan 0.000 0.491 40 S N -0.897 114.518 115.700 -0.475 0.000 2.522 40 S HA 0.084 4.553 4.470 -0.001 0.000 0.227 40 S C 1.688 176.115 174.600 -0.288 0.000 0.986 40 S CA 0.831 58.698 58.200 -0.555 0.000 0.929 40 S CB 0.043 62.647 63.200 -0.994 0.000 0.769 40 S HN 0.278 nan 8.310 nan 0.000 0.529 41 G N 0.575 109.260 108.800 -0.193 0.000 2.184 41 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.264 41 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.264 41 G C 0.220 175.075 174.900 -0.076 0.000 0.975 41 G CA 0.248 45.283 45.100 -0.109 0.000 0.642 41 G HN 0.728 nan 8.290 nan 0.000 0.536 42 S N 1.209 116.856 115.700 -0.087 0.000 3.315 42 S HA 0.503 4.972 4.470 -0.001 0.000 0.195 42 S C 0.219 174.818 174.600 -0.001 0.000 1.394 42 S CA 0.022 58.200 58.200 -0.037 0.000 0.983 42 S CB 1.106 64.285 63.200 -0.034 0.000 1.370 42 S HN 0.349 nan 8.310 nan 0.000 0.491 43 T N 3.706 118.263 114.554 0.005 0.000 2.753 43 T HA 0.272 4.622 4.350 -0.001 0.000 0.297 43 T C -0.095 174.631 174.700 0.043 0.000 0.981 43 T CA -0.369 61.749 62.100 0.030 0.000 0.956 43 T CB 0.466 69.352 68.868 0.029 0.000 0.936 43 T HN 0.456 nan 8.240 nan 0.000 0.463 44 Q N 2.555 122.377 119.800 0.036 0.000 2.245 44 Q HA 0.225 4.564 4.340 -0.001 0.000 0.256 44 Q C 1.118 177.126 176.000 0.014 0.000 0.942 44 Q CA -0.933 54.876 55.803 0.010 0.000 0.896 44 Q CB 1.577 30.283 28.738 -0.054 0.000 1.272 44 Q HN 0.860 nan 8.270 nan 0.000 0.442 45 W N 2.556 123.834 121.300 -0.036 0.000 2.392 45 W HA -0.178 4.482 4.660 -0.000 0.000 0.279 45 W C 1.044 177.538 176.519 -0.041 0.000 1.225 45 W CA 1.414 58.734 57.345 -0.041 0.000 1.233 45 W CB -0.684 28.742 29.460 -0.056 0.000 1.122 45 W HN 0.655 nan 8.180 nan 0.000 0.561 46 S N 0.619 115.765 115.700 -0.923 0.000 2.399 46 S HA -0.237 4.232 4.470 -0.001 0.000 0.231 46 S C 1.347 175.772 174.600 -0.291 0.000 1.022 46 S CA 1.641 59.381 58.200 -0.768 0.000 0.983 46 S CB -0.728 62.155 63.200 -0.528 0.000 0.803 46 S HN 0.125 nan 8.310 nan 0.000 0.480 47 D N 1.693 122.012 120.400 -0.135 0.000 2.149 47 D HA 0.120 4.759 4.640 -0.001 0.000 0.201 47 D C 1.916 178.219 176.300 0.004 0.000 0.972 47 D CA 0.837 54.826 54.000 -0.019 0.000 0.835 47 D CB -0.272 40.568 40.800 0.066 0.000 0.966 47 D HN 0.453 nan 8.370 nan 0.000 0.476 48 I N 0.517 121.094 120.570 0.012 0.000 2.286 48 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 48 I C 2.322 178.438 176.117 -0.002 0.000 1.115 48 I CA 0.493 61.824 61.300 0.052 0.000 1.392 48 I CB -0.043 38.022 38.000 0.107 0.000 1.065 48 I HN -0.002 nan 8.210 nan 0.000 0.418 49 L N 0.048 121.203 121.223 -0.113 0.000 2.049 49 L HA -0.157 4.182 4.340 -0.001 0.000 0.203 49 L C 2.631 179.287 176.870 -0.357 0.000 1.074 49 L CA 1.976 56.664 54.840 -0.253 0.000 0.749 49 L CB -0.738 41.037 42.059 -0.474 0.000 0.907 49 L HN 0.188 nan 8.230 nan 0.000 0.439 50 H N -0.160 118.759 119.070 -0.252 0.000 2.403 50 H HA 0.234 4.790 4.556 -0.001 0.000 0.298 50 H C 1.430 176.654 175.328 -0.174 0.000 1.059 50 H CA 0.616 56.483 56.048 -0.302 0.000 1.363 50 H CB -0.534 28.998 29.762 -0.383 0.000 1.410 50 H HN 0.453 nan 8.280 nan 0.000 0.528 51 G N 0.646 109.449 108.800 0.005 0.000 2.598 51 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.269 51 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.269 51 G C -0.647 174.201 174.900 -0.086 0.000 1.289 51 G CA 0.143 45.301 45.100 0.096 0.000 0.926 51 G HN 0.257 nan 8.290 nan 0.000 0.567 52 F N -0.101 119.893 119.950 0.072 0.000 2.540 52 F HA 0.471 4.998 4.527 -0.001 0.000 0.317 52 F C 0.186 176.022 175.800 0.060 0.000 1.104 52 F CA -0.661 57.377 58.000 0.063 0.000 0.913 52 F CB 2.176 41.203 39.000 0.045 0.000 1.170 52 F HN 0.368 nan 8.300 nan 0.000 0.450 53 D N 2.544 123.057 120.400 0.189 0.000 2.671 53 D HA 0.068 4.708 4.640 -0.001 0.000 0.228 53 D C 1.369 177.726 176.300 0.095 0.000 1.102 53 D CA 0.190 54.273 54.000 0.139 0.000 1.044 53 D CB 0.263 41.127 40.800 0.106 0.000 1.113 53 D HN 0.372 nan 8.370 nan 0.000 0.480 54 V N 0.072 120.007 119.914 0.036 0.000 2.667 54 V HA -0.133 3.986 4.120 -0.001 0.000 0.252 54 V C 1.804 177.802 176.094 -0.161 0.000 1.065 54 V CA 1.121 63.361 62.300 -0.101 0.000 1.083 54 V CB -0.576 31.120 31.823 -0.210 0.000 0.692 54 V HN 0.423 nan 8.190 nan 0.000 0.468 55 H N 1.143 120.250 119.070 0.061 0.000 2.502 55 H HA 0.177 4.732 4.556 -0.001 0.000 0.283 55 H C 0.825 176.176 175.328 0.039 0.000 1.015 55 H CA 1.406 57.481 56.048 0.046 0.000 1.298 55 H CB 0.154 29.943 29.762 0.045 0.000 1.411 55 H HN 0.544 nan 8.280 nan 0.000 0.556 56 N N 0.375 119.155 118.700 0.132 0.000 2.299 56 N HA 0.008 4.747 4.740 -0.001 0.000 0.246 56 N C 1.298 176.841 175.510 0.055 0.000 1.254 56 N CA 0.002 53.103 53.050 0.086 0.000 0.879 56 N CB 0.752 39.289 38.487 0.082 0.000 1.214 56 N HN 0.128 nan 8.380 nan 0.000 0.510 57 I N 1.994 122.592 120.570 0.046 0.000 2.335 57 I HA -0.209 3.961 4.170 -0.001 0.000 0.251 57 I C 1.891 178.025 176.117 0.029 0.000 1.129 57 I CA 1.698 63.020 61.300 0.037 0.000 1.402 57 I CB 0.082 38.100 38.000 0.029 0.000 1.069 57 I HN 0.109 nan 8.210 nan 0.000 0.424 58 E N -0.504 119.712 120.200 0.027 0.000 2.072 58 E HA -0.308 4.041 4.350 -0.001 0.000 0.191 58 E C 2.062 178.671 176.600 0.015 0.000 0.985 58 E CA 1.317 57.729 56.400 0.020 0.000 0.801 58 E CB -0.203 29.509 29.700 0.019 0.000 0.750 58 E HN 0.610 nan 8.360 nan 0.000 0.452 59 Q N 1.061 120.872 119.800 0.017 0.000 2.050 59 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 59 Q C 2.153 178.153 176.000 0.001 0.000 0.980 59 Q CA 1.433 57.241 55.803 0.008 0.000 0.840 59 Q CB 0.123 28.868 28.738 0.013 0.000 0.898 59 Q HN 0.011 nan 8.270 nan 0.000 0.424 60 R N 0.197 120.702 120.500 0.008 0.000 2.096 60 R HA -0.149 4.190 4.340 -0.001 0.000 0.240 60 R C 2.352 178.658 176.300 0.010 0.000 1.139 60 R CA 1.712 57.814 56.100 0.003 0.000 0.952 60 R CB -0.889 29.421 30.300 0.017 0.000 0.854 60 R HN 0.455 nan 8.270 nan 0.000 0.436 61 I N 0.586 121.168 120.570 0.019 0.000 2.179 61 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 61 I C 2.586 178.704 176.117 0.002 0.000 1.088 61 I CA 1.355 62.670 61.300 0.024 0.000 1.357 61 I CB -0.322 37.694 38.000 0.026 0.000 1.051 61 I HN 0.221 nan 8.210 nan 0.000 0.409 62 E N 1.249 121.445 120.200 -0.007 0.000 2.118 62 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 62 E C 2.006 178.578 176.600 -0.046 0.000 0.992 62 E CA 1.170 57.557 56.400 -0.021 0.000 0.804 62 E CB -0.033 29.657 29.700 -0.015 0.000 0.741 62 E HN 0.455 nan 8.360 nan 0.000 0.458 63 L N -0.564 120.629 121.223 -0.049 0.000 2.591 63 L HA 0.221 4.560 4.340 -0.001 0.000 0.228 63 L C 1.156 177.949 176.870 -0.127 0.000 1.133 63 L CA 0.251 55.044 54.840 -0.078 0.000 0.880 63 L CB 0.092 42.111 42.059 -0.066 0.000 1.033 63 L HN 0.394 nan 8.230 nan 0.000 0.450 64 G N 0.811 109.540 108.800 -0.119 0.000 2.225 64 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.264 64 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.264 64 G C 0.437 175.287 174.900 -0.083 0.000 1.060 64 G CA 0.286 45.261 45.100 -0.209 0.000 0.833 64 G HN 0.546 nan 8.290 nan 0.000 0.498 65 E N -1.261 118.944 120.200 0.009 0.000 2.481 65 E HA 0.276 4.625 4.350 -0.001 0.000 0.198 65 E C 0.356 177.024 176.600 0.113 0.000 1.027 65 E CA 0.043 56.459 56.400 0.027 0.000 0.900 65 E CB 0.959 30.627 29.700 -0.052 0.000 0.993 65 E HN 0.345 nan 8.360 nan 0.000 0.482 66 V N 1.531 121.553 119.914 0.180 0.000 2.409 66 V HA 0.539 4.658 4.120 -0.001 0.000 0.291 66 V C -0.266 175.920 176.094 0.153 0.000 1.020 66 V CA -0.848 61.542 62.300 0.150 0.000 0.848 66 V CB 1.397 33.279 31.823 0.098 0.000 0.990 66 V HN 0.084 nan 8.190 nan 0.000 0.430 67 A N 6.332 129.185 122.820 0.055 0.000 2.304 67 A HA 0.905 5.224 4.320 -0.001 0.000 0.323 67 A C -0.800 176.616 177.584 -0.280 0.000 1.195 67 A CA -0.516 51.359 52.037 -0.270 0.000 0.826 67 A CB 0.809 19.641 19.000 -0.280 0.000 1.184 67 A HN 0.802 nan 8.150 nan 0.000 0.496 68 L N 1.586 122.491 121.223 -0.530 0.000 2.334 68 L HA 0.615 4.954 4.340 -0.001 0.000 0.276 68 L C -1.358 175.061 176.870 -0.752 0.000 1.014 68 L CA -0.379 54.239 54.840 -0.369 0.000 0.815 68 L CB 1.676 43.602 42.059 -0.221 0.000 1.268 68 L HN 0.674 nan 8.230 nan 0.000 0.428 69 F N 0.871 120.694 119.950 -0.212 0.000 2.496 69 F HA 0.446 4.972 4.527 -0.001 0.000 0.341 69 F C 0.104 175.824 175.800 -0.133 0.000 1.134 69 F CA -0.532 57.335 58.000 -0.222 0.000 0.968 69 F CB 1.587 40.402 39.000 -0.308 0.000 1.205 69 F HN 0.399 nan 8.300 nan 0.000 0.436 70 E N 0.653 120.869 120.200 0.026 0.000 2.277 70 E HA 0.479 4.828 4.350 -0.001 0.000 0.266 70 E C -0.457 176.182 176.600 0.065 0.000 0.901 70 E CA -1.084 55.335 56.400 0.031 0.000 0.782 70 E CB 2.196 31.876 29.700 -0.034 0.000 1.228 70 E HN 0.558 nan 8.360 nan 0.000 0.424 71 T N -1.907 112.644 114.554 -0.006 0.000 2.816 71 T HA 0.005 4.354 4.350 -0.001 0.000 0.282 71 T C 1.162 175.813 174.700 -0.083 0.000 0.993 71 T CA -0.340 61.687 62.100 -0.123 0.000 0.994 71 T CB 1.549 70.354 68.868 -0.104 0.000 1.025 71 T HN 0.422 nan 8.240 nan 0.000 0.529 72 E N 0.556 120.690 120.200 -0.109 0.000 2.160 72 E HA -0.144 4.205 4.350 -0.001 0.000 0.195 72 E C 2.334 178.909 176.600 -0.041 0.000 0.991 72 E CA 1.408 57.766 56.400 -0.071 0.000 0.810 72 E CB -1.116 28.540 29.700 -0.075 0.000 0.742 72 E HN 0.859 nan 8.360 nan 0.000 0.466 73 A N -1.071 121.732 122.820 -0.029 0.000 2.206 73 A HA 0.433 4.752 4.320 -0.001 0.000 0.211 73 A C 2.102 179.687 177.584 0.001 0.000 1.158 73 A CA 1.158 53.190 52.037 -0.008 0.000 0.761 73 A CB -0.592 18.412 19.000 0.006 0.000 0.801 73 A HN 1.331 nan 8.150 nan 0.000 0.473 74 G N -2.350 106.449 108.800 -0.003 0.000 2.148 74 G HA2 0.158 4.117 3.960 -0.001 0.000 0.203 74 G HA3 0.158 4.117 3.960 -0.001 0.000 0.203 74 G C 0.332 175.245 174.900 0.022 0.000 0.993 74 G CA 0.119 45.220 45.100 0.002 0.000 0.661 74 G HN 1.503 nan 8.290 nan 0.000 0.518 75 A N 0.017 122.867 122.820 0.049 0.000 2.440 75 A HA 0.662 4.981 4.320 -0.001 0.000 0.251 75 A C 0.409 178.038 177.584 0.075 0.000 1.089 75 A CA -0.007 52.085 52.037 0.092 0.000 0.779 75 A CB 0.710 19.825 19.000 0.190 0.000 1.022 75 A HN 1.403 nan 8.150 nan 0.000 0.492 76 L N 3.330 124.597 121.223 0.074 0.000 2.342 76 L HA 0.475 4.814 4.340 -0.001 0.000 0.285 76 L C 1.109 178.028 176.870 0.081 0.000 1.095 76 L CA 0.752 55.624 54.840 0.053 0.000 0.843 76 L CB 0.414 42.497 42.059 0.039 0.000 1.201 76 L HN 0.769 nan 8.230 nan 0.000 0.445 77 A N 3.758 126.586 122.820 0.013 0.000 1.975 77 A HA 0.581 4.900 4.320 -0.001 0.000 0.215 77 A C 0.964 178.516 177.584 -0.053 0.000 1.170 77 A CA 0.910 52.908 52.037 -0.066 0.000 0.656 77 A CB -0.351 18.330 19.000 -0.531 0.000 0.821 77 A HN 0.796 nan 8.150 nan 0.000 0.449 78 G N -2.941 105.845 108.800 -0.022 0.000 2.646 78 G HA2 0.670 4.629 3.960 -0.001 0.000 0.291 78 G HA3 0.670 4.629 3.960 -0.001 0.000 0.291 78 G C -0.974 174.013 174.900 0.144 0.000 1.445 78 G CA 0.145 45.237 45.100 -0.013 0.000 0.814 78 G HN 1.017 nan 8.290 nan 0.000 0.495 82 I N 2.381 122.969 120.570 0.030 0.000 3.076 82 I HA 0.759 4.928 4.170 -0.001 0.000 0.313 82 I C -0.715 175.296 176.117 -0.177 0.000 1.053 82 I CA -0.831 60.455 61.300 -0.023 0.000 1.048 82 I CB 1.799 39.801 38.000 0.003 0.000 1.264 82 I HN 0.421 nan 8.210 nan 0.000 0.498 83 R N 2.271 122.665 120.500 -0.177 0.000 2.480 83 R HA 0.379 4.718 4.340 -0.001 0.000 0.306 83 R C -0.201 176.065 176.300 -0.056 0.000 0.958 83 R CA -0.673 55.322 56.100 -0.176 0.000 0.861 83 R CB 1.685 31.837 30.300 -0.247 0.000 1.171 83 R HN 0.692 nan 8.270 nan 0.000 0.445 84 K N 0.321 120.634 120.400 -0.145 0.000 2.459 84 K HA 0.027 4.346 4.320 -0.001 0.000 0.193 84 K C 0.355 177.051 176.600 0.159 0.000 1.030 84 K CA 0.707 56.892 56.287 -0.171 0.000 1.026 84 K CB 0.501 32.812 32.500 -0.314 0.000 0.809 84 K HN 0.686 nan 8.250 nan 0.000 0.504 85 T N -0.983 113.647 114.554 0.127 0.000 2.903 85 T HA 0.346 4.695 4.350 -0.001 0.000 0.299 85 T C -3.065 171.692 174.700 0.094 0.000 1.093 85 T CA -2.411 59.776 62.100 0.146 0.000 1.002 85 T CB 2.317 71.226 68.868 0.068 0.000 1.127 85 T HN -0.253 nan 8.240 nan 0.000 0.488 86 P HA 0.188 nan 4.420 nan 0.000 0.268 86 P C 0.539 177.751 177.300 -0.147 0.000 1.204 86 P CA -0.087 62.808 63.100 -0.340 0.000 0.768 86 P CB 0.589 32.040 31.700 -0.416 0.000 0.842 87 S N 2.112 117.756 115.700 -0.094 0.000 2.612 87 S HA 0.003 4.472 4.470 -0.001 0.000 0.253 87 S C 0.921 175.540 174.600 0.030 0.000 1.346 87 S CA 0.143 58.366 58.200 0.037 0.000 0.976 87 S CB 0.002 63.319 63.200 0.194 0.000 0.949 87 S HN 0.306 nan 8.310 nan 0.000 0.584 88 D N 0.114 120.563 120.400 0.083 0.000 2.123 88 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 88 D C 1.488 177.848 176.300 0.101 0.000 0.992 88 D CA 1.432 55.479 54.000 0.078 0.000 0.833 88 D CB -0.324 40.537 40.800 0.102 0.000 0.954 88 D HN 0.720 nan 8.370 nan 0.000 0.455 89 W N 1.897 123.188 121.300 -0.014 0.000 2.379 89 W HA -0.147 4.512 4.660 -0.002 0.000 0.307 89 W C 1.066 177.563 176.519 -0.037 0.000 1.200 89 W CA 1.115 58.447 57.345 -0.021 0.000 1.297 89 W CB -0.119 29.334 29.460 -0.010 0.000 1.140 89 W HN -0.077 nan 8.180 nan 0.000 0.507 90 D N 0.206 120.611 120.400 0.009 0.000 2.123 90 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 90 D C 2.080 178.307 176.300 -0.122 0.000 0.992 90 D CA 2.447 56.359 54.000 -0.148 0.000 0.833 90 D CB -0.785 39.618 40.800 -0.662 0.000 0.954 90 D HN 0.128 nan 8.370 nan 0.000 0.455 91 T N 0.552 115.023 114.554 -0.138 0.000 2.777 91 T HA -0.163 4.186 4.350 -0.001 0.000 0.266 91 T C 1.564 176.220 174.700 -0.074 0.000 1.040 91 T CA 1.549 63.607 62.100 -0.071 0.000 1.141 91 T CB -0.313 68.524 68.868 -0.052 0.000 0.868 91 T HN 0.158 nan 8.240 nan 0.000 0.444 92 D N 0.335 120.644 120.400 -0.151 0.000 2.117 92 D HA -0.066 4.574 4.640 -0.001 0.000 0.197 92 D C 1.979 178.103 176.300 -0.295 0.000 0.987 92 D CA 0.619 54.497 54.000 -0.203 0.000 0.829 92 D CB -0.231 40.429 40.800 -0.233 0.000 0.961 92 D HN 0.113 nan 8.370 nan 0.000 0.460 93 L N -0.847 120.093 121.223 -0.472 0.000 2.056 93 L HA -0.014 4.325 4.340 -0.001 0.000 0.207 93 L C 1.452 178.079 176.870 -0.405 0.000 1.078 93 L CA 1.426 55.934 54.840 -0.554 0.000 0.749 93 L CB -0.424 41.161 42.059 -0.790 0.000 0.901 93 L HN 0.267 nan 8.230 nan 0.000 0.433 94 W N -0.255 120.920 121.300 -0.207 0.000 3.003 94 W HA 0.112 4.773 4.660 0.001 0.000 0.257 94 W C 1.360 177.818 176.519 -0.101 0.000 1.308 94 W CA 0.348 57.626 57.345 -0.112 0.000 1.529 94 W CB 0.071 29.518 29.460 -0.021 0.000 1.115 94 W HN 0.191 nan 8.180 nan 0.000 0.659 95 E N -0.154 120.063 120.200 0.027 0.000 3.304 95 E HA -0.396 3.953 4.350 -0.001 0.000 0.365 95 E C 1.279 177.902 176.600 0.037 0.000 1.512 95 E CA 1.805 58.202 56.400 -0.006 0.000 1.642 95 E CB -1.358 28.311 29.700 -0.052 0.000 1.738 95 E HN 0.232 nan 8.360 nan 0.000 0.483 96 D N 1.534 121.947 120.400 0.022 0.000 2.158 96 D HA -0.187 4.452 4.640 -0.001 0.000 0.197 96 D C 2.000 178.332 176.300 0.054 0.000 0.995 96 D CA 1.723 55.740 54.000 0.028 0.000 0.846 96 D CB -0.480 40.327 40.800 0.011 0.000 0.941 96 D HN 0.343 nan 8.370 nan 0.000 0.456 97 L N 0.278 121.557 121.223 0.094 0.000 2.465 97 L HA 0.075 4.414 4.340 -0.001 0.000 0.224 97 L C 2.585 179.523 176.870 0.114 0.000 1.145 97 L CA 0.511 55.415 54.840 0.107 0.000 0.834 97 L CB -0.385 41.791 42.059 0.194 0.000 0.944 97 L HN 0.033 nan 8.230 nan 0.000 0.451 98 A N 0.576 123.479 122.820 0.139 0.000 2.121 98 A HA -0.098 4.222 4.320 -0.001 0.000 0.218 98 A C 2.376 180.007 177.584 0.078 0.000 1.154 98 A CA 1.578 53.685 52.037 0.117 0.000 0.679 98 A CB -0.869 18.181 19.000 0.084 0.000 0.795 98 A HN 0.319 nan 8.150 nan 0.000 0.458 99 I N -0.740 119.868 120.570 0.064 0.000 2.928 99 I HA 0.044 4.213 4.170 -0.001 0.000 0.266 99 I C 0.475 176.631 176.117 0.064 0.000 1.234 99 I CA 0.803 62.135 61.300 0.054 0.000 1.483 99 I CB -0.911 37.114 38.000 0.041 0.000 1.097 99 I HN 0.254 nan 8.210 nan 0.000 0.455 100 D N 2.085 122.530 120.400 0.076 0.000 2.414 100 D HA 0.228 4.867 4.640 -0.001 0.000 0.242 100 D C 0.036 176.400 176.300 0.107 0.000 1.129 100 D CA -0.001 54.065 54.000 0.111 0.000 0.885 100 D CB 0.682 41.580 40.800 0.164 0.000 1.198 100 D HN 0.298 nan 8.370 nan 0.000 0.437 101 K N 0.748 121.202 120.400 0.090 0.000 2.350 101 K HA 0.612 4.931 4.320 -0.001 0.000 0.279 101 K C -0.173 176.451 176.600 0.041 0.000 1.027 101 K CA -0.378 55.943 56.287 0.056 0.000 0.969 101 K CB 1.097 33.594 32.500 -0.005 0.000 0.954 101 K HN 0.528 nan 8.250 nan 0.000 0.474 102 A N 2.706 125.538 122.820 0.019 0.000 2.605 102 A HA 0.532 4.851 4.320 -0.001 0.000 0.294 102 A C -1.814 175.766 177.584 -0.005 0.000 1.062 102 A CA -0.868 51.087 52.037 -0.137 0.000 0.682 102 A CB 0.831 19.601 19.000 -0.382 0.000 1.278 102 A HN 0.405 nan 8.150 nan 0.000 0.410 103 Y N -0.129 120.030 120.300 -0.235 0.000 2.334 103 Y HA 0.618 5.167 4.550 -0.002 0.000 0.328 103 Y C -0.694 174.991 175.900 -0.358 0.000 1.130 103 Y CA -1.160 56.855 58.100 -0.142 0.000 1.163 103 Y CB 0.966 39.396 38.460 -0.049 0.000 1.207 103 Y HN 0.529 nan 8.280 nan 0.000 0.471 104 Y N 2.699 123.099 120.300 0.166 0.000 2.328 104 Y HA 0.354 4.903 4.550 -0.002 0.000 0.336 104 Y C -0.371 175.662 175.900 0.222 0.000 0.960 104 Y CA -1.079 57.117 58.100 0.160 0.000 1.134 104 Y CB 1.456 40.036 38.460 0.201 0.000 1.166 104 Y HN 0.414 nan 8.280 nan 0.000 0.464 105 L N 4.398 125.791 121.223 0.284 0.000 2.361 105 L HA 0.212 4.552 4.340 -0.001 0.000 0.278 105 L C 0.471 177.526 176.870 0.307 0.000 1.113 105 L CA 0.752 55.734 54.840 0.236 0.000 0.849 105 L CB -0.036 42.100 42.059 0.129 0.000 1.155 105 L HN 0.787 nan 8.230 nan 0.000 0.452 106 H N 3.275 122.359 119.070 0.024 0.000 2.460 106 H HA 0.271 4.826 4.556 -0.001 0.000 0.297 106 H C 0.046 175.310 175.328 -0.106 0.000 1.023 106 H CA -0.284 55.722 56.048 -0.070 0.000 1.321 106 H CB 0.847 30.562 29.762 -0.078 0.000 1.455 106 H HN 0.378 nan 8.280 nan 0.000 0.539 107 R N 0.918 121.469 120.500 0.084 0.000 2.548 107 R HA 0.344 4.684 4.340 -0.001 0.000 0.280 107 R C -1.577 174.767 176.300 0.073 0.000 1.061 107 R CA -0.333 55.774 56.100 0.012 0.000 0.915 107 R CB 1.252 31.518 30.300 -0.057 0.000 1.210 107 R HN 0.006 nan 8.270 nan 0.000 0.442 111 S N 5.243 120.924 115.700 -0.031 0.000 2.569 111 S HA 0.256 4.726 4.470 -0.001 0.000 0.274 111 S C 1.125 175.670 174.600 -0.091 0.000 1.353 111 S CA -0.242 57.931 58.200 -0.045 0.000 1.023 111 S CB 0.935 64.180 63.200 0.075 0.000 0.876 111 S HN 0.660 nan 8.310 nan 0.000 0.540 112 R N 1.607 121.999 120.500 -0.180 0.000 2.115 112 R HA 0.004 4.343 4.340 -0.001 0.000 0.230 112 R C 2.573 178.785 176.300 -0.146 0.000 1.111 112 R CA 1.402 57.387 56.100 -0.193 0.000 0.976 112 R CB -1.986 28.189 30.300 -0.209 0.000 0.870 112 R HN 0.892 nan 8.270 nan 0.000 0.445 113 A N -0.013 122.698 122.820 -0.182 0.000 2.032 113 A HA -0.131 4.188 4.320 -0.001 0.000 0.221 113 A C 1.106 178.317 177.584 -0.621 0.000 1.165 113 A CA 1.260 53.059 52.037 -0.398 0.000 0.645 113 A CB -0.379 18.310 19.000 -0.517 0.000 0.807 113 A HN 0.244 nan 8.150 nan 0.000 0.453 114 F N 0.155 120.099 119.950 -0.011 0.000 2.735 114 F HA 0.200 4.726 4.527 -0.002 0.000 0.304 114 F C 1.147 176.917 175.800 -0.050 0.000 1.119 114 F CA -0.145 57.858 58.000 0.005 0.000 1.280 114 F CB 0.069 39.077 39.000 0.013 0.000 0.994 114 F HN 0.132 nan 8.300 nan 0.000 0.520 115 S N -0.706 115.007 115.700 0.022 0.000 2.603 115 S HA 0.540 5.009 4.470 -0.001 0.000 0.268 115 S C 1.331 175.938 174.600 0.013 0.000 1.317 115 S CA 0.134 58.328 58.200 -0.011 0.000 1.012 115 S CB 1.326 64.487 63.200 -0.066 0.000 0.926 115 S HN 0.766 nan 8.310 nan 0.000 0.539 116 G N 0.945 109.753 108.800 0.013 0.000 2.148 116 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.254 116 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.254 116 G C 0.314 175.239 174.900 0.042 0.000 0.981 116 G CA 0.408 45.524 45.100 0.026 0.000 0.670 116 G HN 1.598 nan 8.290 nan 0.000 0.528 117 I N -3.657 116.944 120.570 0.052 0.000 3.974 117 I HA 0.558 4.728 4.170 -0.001 0.000 0.334 117 I C 1.071 177.209 176.117 0.034 0.000 1.437 117 I CA 0.332 61.671 61.300 0.065 0.000 1.113 117 I CB 0.242 38.319 38.000 0.128 0.000 1.063 117 I HN 0.145 nan 8.210 nan 0.000 0.400 118 S N 1.418 117.136 115.700 0.031 0.000 3.641 118 S HA -0.189 4.281 4.470 -0.001 0.000 0.346 118 S C 1.051 175.615 174.600 -0.059 0.000 1.074 118 S CA 0.868 59.091 58.200 0.038 0.000 1.026 118 S CB -1.765 61.479 63.200 0.074 0.000 0.908 118 S HN 0.687 nan 8.310 nan 0.000 0.479 119 L N 2.055 123.210 121.223 -0.113 0.000 2.127 119 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 119 L C 2.279 178.978 176.870 -0.285 0.000 1.089 119 L CA 2.693 57.373 54.840 -0.267 0.000 0.757 119 L CB -0.762 41.061 42.059 -0.393 0.000 0.899 119 L HN 0.703 nan 8.230 nan 0.000 0.434 120 S N -1.154 114.455 115.700 -0.151 0.000 2.400 120 S HA -0.297 4.172 4.470 -0.001 0.000 0.232 120 S C 2.092 176.627 174.600 -0.108 0.000 1.025 120 S CA 1.415 59.568 58.200 -0.078 0.000 0.993 120 S CB -0.657 62.602 63.200 0.098 0.000 0.808 120 S HN 0.596 nan 8.310 nan 0.000 0.478 121 K N 0.729 120.942 120.400 -0.311 0.000 2.057 121 K HA -0.077 4.242 4.320 -0.001 0.000 0.207 121 K C 0.901 177.318 176.600 -0.306 0.000 1.049 121 K CA 0.980 56.801 56.287 -0.777 0.000 0.931 121 K CB -0.057 31.875 32.500 -0.948 0.000 0.714 121 K HN 0.369 nan 8.250 nan 0.000 0.440 125 Y N 2.227 122.575 120.300 0.080 0.000 2.207 125 Y HA -0.295 4.254 4.550 -0.002 0.000 0.287 125 Y C 2.295 178.275 175.900 0.133 0.000 1.156 125 Y CA 2.286 60.426 58.100 0.068 0.000 1.182 125 Y CB -0.310 38.164 38.460 0.023 0.000 0.979 125 Y HN 0.274 nan 8.280 nan 0.000 0.521 126 F N 0.328 120.308 119.950 0.050 0.000 2.134 126 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 126 F C 2.308 178.116 175.800 0.014 0.000 1.097 126 F CA 1.638 59.644 58.000 0.010 0.000 1.264 126 F CB -0.816 38.304 39.000 0.201 0.000 1.001 126 F HN 0.057 nan 8.300 nan 0.000 0.479 127 A N 0.212 123.092 122.820 0.100 0.000 1.902 127 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 127 A C 2.103 179.679 177.584 -0.012 0.000 1.181 127 A CA 1.871 53.960 52.037 0.085 0.000 0.623 127 A CB -0.925 18.219 19.000 0.240 0.000 0.818 127 A HN 0.564 nan 8.150 nan 0.000 0.443 128 E N -0.077 120.084 120.200 -0.064 0.000 2.058 128 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 128 E C 2.089 178.536 176.600 -0.255 0.000 0.997 128 E CA 1.640 57.952 56.400 -0.146 0.000 0.801 128 E CB -0.207 29.410 29.700 -0.138 0.000 0.746 128 E HN 0.599 nan 8.360 nan 0.000 0.450 129 K N 0.415 120.571 120.400 -0.407 0.000 2.057 129 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 129 K C 2.224 178.643 176.600 -0.301 0.000 1.049 129 K CA 0.902 56.950 56.287 -0.398 0.000 0.931 129 K CB -0.199 32.007 32.500 -0.489 0.000 0.714 129 K HN 0.028 nan 8.250 nan 0.000 0.440 130 L N 0.777 121.801 121.223 -0.332 0.000 2.017 130 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 130 L C 2.127 178.983 176.870 -0.023 0.000 1.073 130 L CA 2.088 56.832 54.840 -0.160 0.000 0.745 130 L CB -0.992 41.007 42.059 -0.100 0.000 0.894 130 L HN 0.193 nan 8.230 nan 0.000 0.432 131 G N -0.396 108.365 108.800 -0.065 0.000 2.418 131 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 131 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 131 G C 1.640 176.379 174.900 -0.269 0.000 1.158 131 G CA 1.113 46.013 45.100 -0.333 0.000 0.771 131 G HN 0.479 nan 8.290 nan 0.000 0.545 132 I N 0.491 120.934 120.570 -0.212 0.000 2.179 132 I HA -0.079 4.091 4.170 -0.001 0.000 0.242 132 I C 2.041 178.073 176.117 -0.141 0.000 1.088 132 I CA 0.678 61.870 61.300 -0.179 0.000 1.357 132 I CB -0.363 37.539 38.000 -0.162 0.000 1.051 132 I HN 0.245 nan 8.210 nan 0.000 0.409 136 V N 4.182 123.915 119.914 -0.301 0.000 2.407 136 V HA 0.326 4.445 4.120 -0.001 0.000 0.278 136 V C -1.394 174.456 176.094 -0.408 0.000 1.037 136 V CA -1.558 60.510 62.300 -0.387 0.000 0.900 136 V CB 1.472 32.876 31.823 -0.699 0.000 0.983 136 V HN 0.177 nan 8.190 nan 0.000 0.459 137 P HA 0.085 nan 4.420 nan 0.000 0.231 137 P C -0.275 176.474 177.300 -0.919 0.000 1.168 137 P CA 0.725 63.414 63.100 -0.685 0.000 0.779 137 P CB 0.257 31.450 31.700 -0.845 0.000 0.844 138 F N -0.564 119.235 119.950 -0.253 0.000 2.601 138 F HA 0.397 4.923 4.527 -0.001 0.000 0.309 138 F C 0.146 175.773 175.800 -0.288 0.000 1.089 138 F CA -1.350 56.502 58.000 -0.246 0.000 0.940 138 F CB 1.336 40.178 39.000 -0.264 0.000 1.273 138 F HN -0.362 nan 8.300 nan 0.000 0.450 139 I N 2.588 123.165 120.570 0.012 0.000 2.412 139 I HA 0.542 4.712 4.170 -0.001 0.000 0.296 139 I C -0.283 175.885 176.117 0.085 0.000 0.987 139 I CA -0.834 60.486 61.300 0.034 0.000 1.180 139 I CB 1.731 39.830 38.000 0.166 0.000 1.340 139 I HN 0.617 nan 8.210 nan 0.000 0.455 140 R N 5.676 126.096 120.500 -0.134 0.000 2.795 140 R HA 0.888 5.227 4.340 -0.001 0.000 0.275 140 R C -1.321 174.997 176.300 0.029 0.000 0.981 140 R CA -0.824 55.161 56.100 -0.192 0.000 0.917 140 R CB 2.871 32.569 30.300 -1.004 0.000 1.202 140 R HN 0.519 nan 8.270 nan 0.000 0.469 141 L N -1.849 119.500 121.223 0.209 0.000 2.720 141 L HA 0.664 5.003 4.340 -0.001 0.000 0.261 141 L C -1.643 175.415 176.870 0.313 0.000 1.046 141 L CA -1.053 53.877 54.840 0.149 0.000 0.886 141 L CB 1.871 43.782 42.059 -0.247 0.000 1.493 141 L HN 0.630 nan 8.230 nan 0.000 0.407 142 D N -0.745 119.794 120.400 0.231 0.000 2.419 142 D HA 0.714 5.354 4.640 -0.001 0.000 0.234 142 D C -1.201 175.311 176.300 0.354 0.000 1.014 142 D CA -0.571 53.618 54.000 0.315 0.000 0.919 142 D CB 2.027 42.982 40.800 0.258 0.000 1.366 142 D HN 0.891 nan 8.370 nan 0.000 0.490 143 C N 2.114 121.739 119.300 0.543 0.000 2.701 143 C HA 0.506 4.965 4.460 -0.001 0.000 0.336 143 C C -0.163 175.026 174.990 0.332 0.000 1.123 143 C CA -0.907 58.402 59.018 0.485 0.000 1.326 143 C CB 0.292 28.379 27.740 0.578 0.000 1.833 143 C HN 0.849 nan 8.230 nan 0.000 0.473 144 I N 4.966 125.560 120.570 0.039 0.000 2.826 144 I HA -0.006 4.164 4.170 -0.001 0.000 0.295 144 I C 1.383 177.376 176.117 -0.207 0.000 1.213 144 I CA 0.759 61.830 61.300 -0.381 0.000 1.436 144 I CB 0.828 38.571 38.000 -0.430 0.000 1.348 144 I HN 0.826 nan 8.210 nan 0.000 0.570 145 E N 3.180 123.137 120.200 -0.405 0.000 2.130 145 E HA -0.232 4.117 4.350 -0.001 0.000 0.196 145 E C 1.772 178.302 176.600 -0.118 0.000 0.998 145 E CA 1.792 57.855 56.400 -0.562 0.000 0.806 145 E CB -0.013 29.251 29.700 -0.727 0.000 0.738 145 E HN 0.872 nan 8.360 nan 0.000 0.459 146 S N 0.441 116.095 115.700 -0.077 0.000 2.562 146 S HA -0.021 4.449 4.470 -0.001 0.000 0.221 146 S C 0.880 175.492 174.600 0.020 0.000 0.975 146 S CA -0.184 58.014 58.200 -0.003 0.000 0.918 146 S CB 0.070 63.271 63.200 0.003 0.000 0.772 146 S HN 0.018 nan 8.310 nan 0.000 0.531 147 N N 2.532 121.246 118.700 0.022 0.000 2.555 147 N HA 0.137 4.877 4.740 -0.001 0.000 0.244 147 N C 0.710 176.246 175.510 0.042 0.000 1.114 147 N CA -0.006 53.059 53.050 0.025 0.000 0.963 147 N CB 0.871 39.367 38.487 0.015 0.000 1.276 147 N HN 0.595 nan 8.380 nan 0.000 0.510 148 E N 1.699 121.918 120.200 0.032 0.000 2.051 148 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 148 E C 1.297 177.892 176.600 -0.010 0.000 0.991 148 E CA 2.000 58.418 56.400 0.030 0.000 0.799 148 E CB 0.144 29.856 29.700 0.020 0.000 0.748 148 E HN 0.684 nan 8.360 nan 0.000 0.449 149 T N -0.738 113.796 114.554 -0.033 0.000 2.821 149 T HA -0.139 4.211 4.350 -0.001 0.000 0.267 149 T C 1.865 176.473 174.700 -0.154 0.000 1.046 149 T CA 0.961 63.015 62.100 -0.076 0.000 1.139 149 T CB -0.237 68.596 68.868 -0.057 0.000 0.871 149 T HN 0.130 nan 8.240 nan 0.000 0.454 150 L N 1.939 123.070 121.223 -0.154 0.000 2.072 150 L HA 0.144 4.484 4.340 -0.001 0.000 0.205 150 L C 2.316 178.966 176.870 -0.367 0.000 1.079 150 L CA 1.462 56.114 54.840 -0.313 0.000 0.752 150 L CB -1.032 40.910 42.059 -0.195 0.000 0.906 150 L HN 0.220 nan 8.230 nan 0.000 0.436 151 N N -0.471 118.182 118.700 -0.077 0.000 2.104 151 N HA -0.162 4.577 4.740 -0.001 0.000 0.190 151 N C 0.811 176.268 175.510 -0.089 0.000 1.024 151 N CA 0.696 53.771 53.050 0.041 0.000 0.853 151 N CB -0.138 38.494 38.487 0.241 0.000 1.008 151 N HN 0.554 nan 8.380 nan 0.000 0.424 155 V N 1.498 121.420 119.914 0.013 0.000 2.295 155 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 155 V C 2.367 178.552 176.094 0.152 0.000 1.049 155 V CA 2.573 64.958 62.300 0.143 0.000 1.024 155 V CB -0.516 31.376 31.823 0.114 0.000 0.648 155 V HN 0.303 nan 8.190 nan 0.000 0.447 156 R N -0.863 119.675 120.500 0.064 0.000 2.105 156 R HA -0.179 4.160 4.340 -0.001 0.000 0.239 156 R C 2.077 178.548 176.300 0.286 0.000 1.135 156 R CA 1.661 57.825 56.100 0.107 0.000 0.967 156 R CB -0.187 30.122 30.300 0.015 0.000 0.861 156 R HN 0.511 nan 8.270 nan 0.000 0.442 157 Y N -0.494 119.905 120.300 0.164 0.000 2.578 157 Y HA 0.222 4.771 4.550 -0.001 0.000 0.297 157 Y C 1.538 177.560 175.900 0.204 0.000 1.176 157 Y CA 0.479 58.708 58.100 0.215 0.000 1.315 157 Y CB -0.030 38.635 38.460 0.341 0.000 1.031 157 Y HN 0.407 nan 8.280 nan 0.000 0.524 158 G N -1.082 107.912 108.800 0.322 0.000 2.141 158 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.231 158 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.231 158 G C -0.042 174.920 174.900 0.103 0.000 0.984 158 G CA -0.509 44.685 45.100 0.158 0.000 0.660 158 G HN 0.158 nan 8.290 nan 0.000 0.525 159 F N 1.134 121.213 119.950 0.215 0.000 2.418 159 F HA 0.540 5.066 4.527 -0.001 0.000 0.341 159 F C 0.938 176.932 175.800 0.322 0.000 1.120 159 F CA -0.038 58.113 58.000 0.251 0.000 1.232 159 F CB 0.902 40.041 39.000 0.231 0.000 1.175 159 F HN -0.038 nan 8.300 nan 0.000 0.569 160 Q N 3.149 123.252 119.800 0.504 0.000 2.325 160 Q HA 0.186 4.525 4.340 -0.001 0.000 0.262 160 Q C -0.726 175.527 176.000 0.421 0.000 0.968 160 Q CA -0.856 55.186 55.803 0.398 0.000 0.877 160 Q CB 1.528 30.409 28.738 0.237 0.000 1.253 160 Q HN 0.553 nan 8.270 nan 0.000 0.448 161 F N 2.084 122.163 119.950 0.215 0.000 2.612 161 F HA -0.085 4.440 4.527 -0.002 0.000 0.389 161 F C 0.325 176.063 175.800 -0.104 0.000 1.055 161 F CA 0.897 58.822 58.000 -0.126 0.000 1.232 161 F CB 0.546 39.458 39.000 -0.147 0.000 1.044 161 F HN 0.390 nan 8.300 nan 0.000 0.560 162 S N 3.438 118.594 115.700 -0.906 0.000 2.780 162 S HA 0.545 5.014 4.470 -0.001 0.000 0.248 162 S C 0.318 174.396 174.600 -0.870 0.000 1.036 162 S CA 0.017 57.820 58.200 -0.662 0.000 1.061 162 S CB 0.093 63.152 63.200 -0.235 0.000 1.037 162 S HN 1.283 nan 8.310 nan 0.000 0.584 163 G N 2.077 110.031 108.800 -1.409 0.000 2.315 163 G HA2 0.207 4.166 3.960 -0.001 0.000 0.296 163 G HA3 0.207 4.166 3.960 -0.001 0.000 0.296 163 G C -1.938 172.725 174.900 -0.395 0.000 1.289 163 G CA -0.675 43.944 45.100 -0.801 0.000 0.996 163 G HN 0.385 nan 8.290 nan 0.000 0.487 164 K N -0.586 119.744 120.400 -0.117 0.000 2.523 164 K HA 0.812 5.131 4.320 -0.001 0.000 0.257 164 K C -1.206 175.383 176.600 -0.018 0.000 0.932 164 K CA -1.062 55.276 56.287 0.085 0.000 0.812 164 K CB 2.686 35.382 32.500 0.327 0.000 1.326 164 K HN 0.831 nan 8.250 nan 0.000 0.433 165 K N 1.969 122.375 120.400 0.010 0.000 2.569 165 K HA 0.210 4.529 4.320 -0.001 0.000 0.259 165 K C -0.947 175.734 176.600 0.135 0.000 0.932 165 K CA -0.528 55.756 56.287 -0.005 0.000 0.833 165 K CB 1.056 33.473 32.500 -0.139 0.000 1.340 165 K HN 0.800 nan 8.250 nan 0.000 0.429 166 N N 1.913 120.701 118.700 0.147 0.000 2.714 166 N HA -0.197 4.542 4.740 -0.001 0.000 0.250 166 N C 0.400 176.205 175.510 0.491 0.000 1.117 166 N CA 1.884 55.118 53.050 0.306 0.000 0.719 166 N CB -1.245 37.448 38.487 0.343 0.000 1.081 166 N HN 1.103 nan 8.380 nan 0.000 0.557 167 G N -2.447 106.504 108.800 0.251 0.000 2.157 167 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.248 167 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.248 167 G C -0.119 174.678 174.900 -0.172 0.000 0.979 167 G CA 0.335 45.498 45.100 0.105 0.000 0.650 167 G HN 0.364 nan 8.290 nan 0.000 0.529 168 F N -0.314 119.662 119.950 0.042 0.000 2.492 168 F HA 0.752 5.278 4.527 -0.001 0.000 0.327 168 F C 0.196 175.970 175.800 -0.043 0.000 1.079 168 F CA -1.542 56.457 58.000 -0.000 0.000 0.967 168 F CB 1.162 40.243 39.000 0.135 0.000 1.169 168 F HN -0.013 nan 8.300 nan 0.000 0.472 169 Y N 2.523 122.989 120.300 0.276 0.000 2.310 169 Y HA 0.540 5.088 4.550 -0.002 0.000 0.326 169 Y C -0.018 175.881 175.900 -0.002 0.000 1.151 169 Y CA -1.233 56.962 58.100 0.159 0.000 1.195 169 Y CB 0.704 39.304 38.460 0.232 0.000 1.210 169 Y HN 0.265 nan 8.280 nan 0.000 0.483 170 L N 3.815 124.944 121.223 -0.158 0.000 2.325 170 L HA 0.502 4.841 4.340 -0.001 0.000 0.279 170 L C -1.186 175.450 176.870 -0.391 0.000 1.054 170 L CA -0.833 53.798 54.840 -0.347 0.000 0.804 170 L CB 0.866 42.342 42.059 -0.971 0.000 1.200 170 L HN 0.541 nan 8.230 nan 0.000 0.436 171 Y N 0.672 121.139 120.300 0.278 0.000 2.492 171 Y HA 0.470 5.019 4.550 -0.001 0.000 0.346 171 Y C -0.397 175.815 175.900 0.520 0.000 0.997 171 Y CA -0.837 57.468 58.100 0.341 0.000 1.025 171 Y CB 2.233 40.801 38.460 0.180 0.000 1.263 171 Y HN 0.529 nan 8.280 nan 0.000 0.454 172 Q N 1.588 121.770 119.800 0.637 0.000 2.416 172 Q HA 0.596 4.935 4.340 -0.001 0.000 0.281 172 Q C -1.954 174.249 176.000 0.337 0.000 1.067 172 Q CA -1.347 54.730 55.803 0.458 0.000 0.809 172 Q CB 3.264 32.087 28.738 0.141 0.000 1.418 172 Q HN 0.600 nan 8.270 nan 0.000 0.411 173 K N 1.585 122.060 120.400 0.125 0.000 2.376 173 K HA 0.261 4.581 4.320 -0.001 0.000 0.257 173 K C -1.208 175.419 176.600 0.044 0.000 0.939 173 K CA -0.419 55.792 56.287 -0.126 0.000 0.809 173 K CB 1.976 34.072 32.500 -0.673 0.000 1.121 173 K HN 0.753 nan 8.250 nan 0.000 0.425 174 E N 4.247 124.489 120.200 0.070 0.000 2.338 174 E HA 0.154 4.503 4.350 -0.001 0.000 0.272 174 E C -0.914 175.600 176.600 -0.144 0.000 1.029 174 E CA -0.403 55.980 56.400 -0.028 0.000 0.872 174 E CB 0.697 30.400 29.700 0.005 0.000 1.015 174 E HN 0.463 nan 8.360 nan 0.000 0.417 175 L N 3.543 124.619 121.223 -0.245 0.000 2.265 175 L HA 0.247 4.586 4.340 -0.001 0.000 0.289 175 L C 0.202 176.953 176.870 -0.198 0.000 1.033 175 L CA -0.585 54.130 54.840 -0.209 0.000 0.814 175 L CB 1.589 43.502 42.059 -0.244 0.000 1.203 175 L HN 0.431 nan 8.230 nan 0.000 0.423 176 S N 1.814 117.432 115.700 -0.137 0.000 2.531 176 S HA 0.086 4.555 4.470 -0.001 0.000 0.279 176 S C 0.841 175.374 174.600 -0.111 0.000 1.305 176 S CA -0.463 57.669 58.200 -0.113 0.000 1.058 176 S CB 0.741 63.898 63.200 -0.072 0.000 0.899 176 S HN 0.563 nan 8.310 nan 0.000 0.493 177 Q N 2.286 122.020 119.800 -0.110 0.000 2.360 177 Q HA 0.064 4.403 4.340 -0.001 0.000 0.202 177 Q C 0.676 176.635 176.000 -0.067 0.000 0.915 177 Q CA 0.089 55.835 55.803 -0.094 0.000 0.943 177 Q CB 0.059 28.737 28.738 -0.100 0.000 1.064 177 Q HN 0.468 nan 8.270 nan 0.000 0.511 178 K N 0.000 120.365 120.400 -0.058 0.000 2.780 178 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 178 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 178 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543