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 3jyz_1_A DATA FIRST_RESID 23 DATA SEQUENCE GIDPFTVRTR VSEGLVLAEP AKLXISTDGS ASTADLTRAT TTWNQQSNNL DATA SEQUENCE GASSKYVTSV LXDAGNTGVI TITYVADQVG LPTAGNTLIL SPYINDGNTR DATA SEQUENCE TALATAVAAG TRGTIDWAcT SASNATATAQ GFTGXAAGSV PQEFAPAQcR 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 23 G C 0.000 174.886 174.900 -0.023 0.000 0.946 23 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 24 I N 1.193 121.739 120.570 -0.040 0.000 2.634 24 I HA 0.130 4.301 4.170 0.001 0.000 0.284 24 I C 0.239 176.335 176.117 -0.035 0.000 1.124 24 I CA -0.274 60.996 61.300 -0.050 0.000 1.417 24 I CB 0.944 38.889 38.000 -0.091 0.000 1.396 24 I HN 0.406 nan 8.210 nan 0.000 0.571 25 D N 8.132 128.514 120.400 -0.031 0.000 2.425 25 D HA 0.052 4.692 4.640 0.001 0.000 0.247 25 D C -1.708 174.571 176.300 -0.035 0.000 1.147 25 D CA -1.838 52.133 54.000 -0.050 0.000 0.879 25 D CB 1.485 42.272 40.800 -0.021 0.000 1.179 25 D HN 0.186 nan 8.370 nan 0.000 0.456 26 P HA -0.108 nan 4.420 nan 0.000 0.219 26 P C 1.021 178.374 177.300 0.089 0.000 1.146 26 P CA 0.911 64.070 63.100 0.099 0.000 0.808 26 P CB 0.022 31.655 31.700 -0.111 0.000 0.779 27 F N -0.906 119.081 119.950 0.061 0.000 2.259 27 F HA -0.052 4.475 4.527 0.001 0.000 0.298 27 F C 2.282 178.083 175.800 0.002 0.000 1.088 27 F CA 0.993 59.009 58.000 0.025 0.000 1.358 27 F CB -1.994 37.013 39.000 0.011 0.000 1.040 27 F HN -0.106 nan 8.300 nan 0.000 0.505 28 T N -0.023 114.621 114.554 0.149 0.000 2.777 28 T HA -0.111 4.239 4.350 0.001 0.000 0.266 28 T C 2.363 177.040 174.700 -0.038 0.000 1.040 28 T CA 1.284 63.408 62.100 0.041 0.000 1.141 28 T CB -0.563 68.310 68.868 0.008 0.000 0.868 28 T HN 0.029 nan 8.240 nan 0.000 0.444 29 V N 1.548 121.434 119.914 -0.046 0.000 2.287 29 V HA -0.225 3.896 4.120 0.001 0.000 0.248 29 V C 2.621 178.655 176.094 -0.100 0.000 1.053 29 V CA 1.723 63.937 62.300 -0.142 0.000 1.027 29 V CB -0.581 31.119 31.823 -0.206 0.000 0.646 29 V HN 0.388 nan 8.190 nan 0.000 0.447 30 R N -0.634 119.888 120.500 0.036 0.000 2.105 30 R HA -0.161 4.180 4.340 0.001 0.000 0.239 30 R C 2.474 178.763 176.300 -0.018 0.000 1.135 30 R CA 1.894 58.012 56.100 0.031 0.000 0.967 30 R CB -0.629 29.738 30.300 0.112 0.000 0.861 30 R HN 0.455 nan 8.270 nan 0.000 0.442 31 T N 0.231 114.778 114.554 -0.012 0.000 2.821 31 T HA -0.080 4.270 4.350 0.001 0.000 0.267 31 T C 1.708 176.373 174.700 -0.058 0.000 1.046 31 T CA 1.153 63.242 62.100 -0.018 0.000 1.139 31 T CB 0.015 68.884 68.868 0.001 0.000 0.871 31 T HN 0.264 nan 8.240 nan 0.000 0.454 32 R N 0.185 120.586 120.500 -0.165 0.000 2.090 32 R HA 0.018 4.358 4.340 0.001 0.000 0.228 32 R C 2.428 178.644 176.300 -0.140 0.000 1.110 32 R CA 0.825 56.749 56.100 -0.293 0.000 0.973 32 R CB -0.466 29.391 30.300 -0.738 0.000 0.869 32 R HN 0.234 nan 8.270 nan 0.000 0.440 33 V N 0.500 120.284 119.914 -0.216 0.000 2.407 33 V HA -0.241 3.879 4.120 0.001 0.000 0.248 33 V C 2.094 178.203 176.094 0.025 0.000 1.055 33 V CA 1.893 64.023 62.300 -0.285 0.000 1.049 33 V CB -0.351 31.230 31.823 -0.405 0.000 0.662 33 V HN 0.286 nan 8.190 nan 0.000 0.455 34 S N -0.641 115.069 115.700 0.016 0.000 2.383 34 S HA -0.212 4.259 4.470 0.001 0.000 0.229 34 S C 1.933 176.589 174.600 0.094 0.000 1.030 34 S CA 1.327 59.560 58.200 0.054 0.000 1.002 34 S CB -0.303 62.914 63.200 0.028 0.000 0.829 34 S HN 0.654 nan 8.310 nan 0.000 0.467 35 E N 0.602 120.872 120.200 0.118 0.000 2.097 35 E HA -0.153 4.197 4.350 0.001 0.000 0.196 35 E C 2.337 179.036 176.600 0.165 0.000 1.000 35 E CA 1.185 57.675 56.400 0.150 0.000 0.804 35 E CB -0.520 29.309 29.700 0.215 0.000 0.740 35 E HN 0.595 nan 8.360 nan 0.000 0.454 36 G N 1.384 110.339 108.800 0.259 0.000 2.422 36 G HA2 -0.222 3.738 3.960 0.001 0.000 0.218 36 G HA3 -0.222 3.738 3.960 0.001 0.000 0.218 36 G C 1.678 176.634 174.900 0.092 0.000 1.146 36 G CA 0.413 45.620 45.100 0.179 0.000 0.769 36 G HN 0.115 nan 8.290 nan 0.000 0.547 37 L N 0.201 121.491 121.223 0.112 0.000 2.046 37 L HA -0.078 4.263 4.340 0.001 0.000 0.208 37 L C 2.964 179.826 176.870 -0.014 0.000 1.077 37 L CA 0.439 55.295 54.840 0.028 0.000 0.747 37 L CB -0.463 41.614 42.059 0.030 0.000 0.896 37 L HN 0.088 nan 8.230 nan 0.000 0.432 38 V N -0.274 119.651 119.914 0.018 0.000 2.407 38 V HA -0.269 3.851 4.120 0.001 0.000 0.248 38 V C 2.354 178.453 176.094 0.009 0.000 1.055 38 V CA 1.296 63.600 62.300 0.007 0.000 1.049 38 V CB -0.357 31.483 31.823 0.029 0.000 0.662 38 V HN 0.286 nan 8.190 nan 0.000 0.455 39 L N 0.535 121.776 121.223 0.030 0.000 2.191 39 L HA -0.025 4.315 4.340 0.001 0.000 0.212 39 L C 2.290 179.198 176.870 0.063 0.000 1.103 39 L CA 1.976 56.847 54.840 0.052 0.000 0.769 39 L CB -0.711 41.378 42.059 0.051 0.000 0.908 39 L HN 0.272 nan 8.230 nan 0.000 0.438 40 A N -1.854 120.948 122.820 -0.030 0.000 2.169 40 A HA -0.008 4.313 4.320 0.001 0.000 0.212 40 A C 2.009 179.431 177.584 -0.270 0.000 1.153 40 A CA 0.339 52.283 52.037 -0.155 0.000 0.756 40 A CB -0.283 18.577 19.000 -0.234 0.000 0.813 40 A HN 0.342 nan 8.150 nan 0.000 0.471 41 E N 0.337 120.436 120.200 -0.169 0.000 2.085 41 E HA -0.158 4.193 4.350 0.001 0.000 0.194 41 E C -0.571 175.932 176.600 -0.162 0.000 0.994 41 E CA 1.589 57.879 56.400 -0.184 0.000 0.801 41 E CB -1.471 28.172 29.700 -0.095 0.000 0.743 41 E HN 0.464 nan 8.360 nan 0.000 0.453 42 P HA -0.046 nan 4.420 nan 0.000 0.223 42 P C 1.073 178.289 177.300 -0.140 0.000 1.151 42 P CA 1.606 64.722 63.100 0.026 0.000 0.787 42 P CB -0.007 31.834 31.700 0.236 0.000 0.788 43 A N 0.215 122.659 122.820 -0.626 0.000 1.897 43 A HA -0.174 4.147 4.320 0.001 0.000 0.215 43 A C 2.089 179.350 177.584 -0.539 0.000 1.181 43 A CA 1.431 52.793 52.037 -1.126 0.000 0.620 43 A CB -0.883 16.994 19.000 -1.870 0.000 0.821 43 A HN 0.104 nan 8.150 nan 0.000 0.443 44 K N -0.927 119.169 120.400 -0.507 0.000 2.063 44 K HA -0.081 4.239 4.320 0.001 0.000 0.208 44 K C 0.956 177.527 176.600 -0.048 0.000 1.048 44 K CA 0.727 56.824 56.287 -0.318 0.000 0.928 44 K CB -0.535 31.622 32.500 -0.571 0.000 0.713 44 K HN 0.413 nan 8.250 nan 0.000 0.442 48 S N 0.885 116.645 115.700 0.100 0.000 2.359 48 S HA -0.202 4.269 4.470 0.001 0.000 0.224 48 S C 2.016 176.650 174.600 0.056 0.000 1.035 48 S CA 2.901 61.151 58.200 0.084 0.000 1.018 48 S CB -0.258 63.000 63.200 0.096 0.000 0.876 48 S HN 0.618 nan 8.310 nan 0.000 0.448 49 T N -2.532 112.053 114.554 0.052 0.000 3.009 49 T HA 0.188 4.539 4.350 0.001 0.000 0.258 49 T C 1.042 175.765 174.700 0.039 0.000 1.063 49 T CA 0.904 63.030 62.100 0.043 0.000 1.139 49 T CB -0.050 68.843 68.868 0.042 0.000 0.890 49 T HN 0.338 nan 8.240 nan 0.000 0.471 50 D N 0.004 120.431 120.400 0.044 0.000 2.525 50 D HA 0.224 4.865 4.640 0.001 0.000 0.231 50 D C 1.287 177.611 176.300 0.041 0.000 1.216 50 D CA 0.215 54.240 54.000 0.042 0.000 0.813 50 D CB 0.924 41.755 40.800 0.051 0.000 1.108 50 D HN 0.531 nan 8.370 nan 0.000 0.524 51 G N 0.794 109.618 108.800 0.040 0.000 3.596 51 G HA2 0.063 4.023 3.960 0.001 0.000 0.274 51 G HA3 0.063 4.023 3.960 0.001 0.000 0.274 51 G C 0.885 175.795 174.900 0.016 0.000 1.007 51 G CA -0.058 45.062 45.100 0.033 0.000 0.825 51 G HN 0.129 nan 8.290 nan 0.000 0.508 52 S N -1.320 114.388 115.700 0.014 0.000 2.780 52 S HA 0.468 4.939 4.470 0.001 0.000 0.248 52 S C 1.726 176.325 174.600 -0.002 0.000 1.036 52 S CA 0.683 58.882 58.200 -0.002 0.000 1.061 52 S CB 0.884 64.083 63.200 -0.002 0.000 1.037 52 S HN 0.323 nan 8.310 nan 0.000 0.584 53 A N 1.835 124.658 122.820 0.005 0.000 2.072 53 A HA 0.572 4.893 4.320 0.001 0.000 0.216 53 A C 1.123 178.707 177.584 0.000 0.000 1.156 53 A CA 0.808 52.847 52.037 0.004 0.000 0.701 53 A CB -0.222 18.783 19.000 0.009 0.000 0.816 53 A HN 1.119 nan 8.150 nan 0.000 0.458 54 S N -4.466 111.234 115.700 -0.001 0.000 2.595 54 S HA 0.318 4.789 4.470 0.001 0.000 0.270 54 S C 0.400 174.998 174.600 -0.004 0.000 1.145 54 S CA 0.282 58.480 58.200 -0.003 0.000 0.825 54 S CB 0.397 63.598 63.200 0.001 0.000 1.107 54 S HN 0.016 nan 8.310 nan 0.000 0.461 55 T N 1.596 116.147 114.554 -0.006 0.000 2.720 55 T HA -0.039 4.311 4.350 0.001 0.000 0.268 55 T C 2.180 176.880 174.700 0.000 0.000 1.037 55 T CA 2.032 64.127 62.100 -0.007 0.000 1.144 55 T CB -0.923 67.941 68.868 -0.008 0.000 0.864 55 T HN 0.948 nan 8.240 nan 0.000 0.444 56 A N 1.847 124.669 122.820 0.003 0.000 1.908 56 A HA -0.170 4.151 4.320 0.001 0.000 0.218 56 A C 2.113 179.705 177.584 0.012 0.000 1.181 56 A CA 1.869 53.910 52.037 0.008 0.000 0.627 56 A CB -0.627 18.377 19.000 0.007 0.000 0.818 56 A HN 0.348 nan 8.150 nan 0.000 0.445 57 D N -0.629 119.778 120.400 0.012 0.000 2.117 57 D HA -0.099 4.542 4.640 0.001 0.000 0.198 57 D C 1.813 178.126 176.300 0.022 0.000 0.982 57 D CA 1.076 55.087 54.000 0.018 0.000 0.828 57 D CB -0.397 40.413 40.800 0.017 0.000 0.967 57 D HN 0.327 nan 8.370 nan 0.000 0.464 58 L N 0.712 121.943 121.223 0.014 0.000 2.083 58 L HA -0.110 4.230 4.340 0.001 0.000 0.209 58 L C 2.014 178.897 176.870 0.023 0.000 1.083 58 L CA 1.713 56.561 54.840 0.014 0.000 0.752 58 L CB -0.901 41.155 42.059 -0.005 0.000 0.899 58 L HN -0.054 nan 8.230 nan 0.000 0.433 59 T N -0.673 113.893 114.554 0.019 0.000 2.777 59 T HA -0.186 4.164 4.350 0.001 0.000 0.266 59 T C 1.997 176.718 174.700 0.036 0.000 1.040 59 T CA 1.569 63.683 62.100 0.024 0.000 1.141 59 T CB -0.194 68.683 68.868 0.017 0.000 0.868 59 T HN 0.339 nan 8.240 nan 0.000 0.444 60 R N 0.943 121.463 120.500 0.035 0.000 2.081 60 R HA -0.005 4.336 4.340 0.001 0.000 0.235 60 R C 2.545 178.882 176.300 0.061 0.000 1.131 60 R CA 1.385 57.510 56.100 0.041 0.000 0.960 60 R CB -0.441 29.880 30.300 0.034 0.000 0.856 60 R HN 0.351 nan 8.270 nan 0.000 0.436 61 A N -0.165 122.695 122.820 0.067 0.000 1.902 61 A HA -0.133 4.188 4.320 0.001 0.000 0.217 61 A C 2.157 179.822 177.584 0.136 0.000 1.181 61 A CA 1.996 54.091 52.037 0.097 0.000 0.623 61 A CB -0.933 18.113 19.000 0.077 0.000 0.818 61 A HN 0.461 nan 8.150 nan 0.000 0.443 62 T N -0.127 114.490 114.554 0.105 0.000 2.684 62 T HA -0.146 4.204 4.350 0.001 0.000 0.267 62 T C 2.022 176.805 174.700 0.139 0.000 1.036 62 T CA 2.073 64.247 62.100 0.124 0.000 1.148 62 T CB -0.600 68.314 68.868 0.076 0.000 0.863 62 T HN 0.563 nan 8.240 nan 0.000 0.436 63 T N 1.710 116.320 114.554 0.093 0.000 2.708 63 T HA -0.107 4.244 4.350 0.001 0.000 0.266 63 T C 2.313 177.056 174.700 0.073 0.000 1.037 63 T CA 1.654 63.796 62.100 0.070 0.000 1.146 63 T CB -0.692 68.203 68.868 0.045 0.000 0.865 63 T HN 0.409 nan 8.240 nan 0.000 0.435 64 T N 1.144 115.752 114.554 0.090 0.000 2.708 64 T HA -0.128 4.223 4.350 0.001 0.000 0.266 64 T C 1.542 176.295 174.700 0.088 0.000 1.037 64 T CA 1.086 63.233 62.100 0.078 0.000 1.146 64 T CB -0.385 68.540 68.868 0.096 0.000 0.865 64 T HN 0.521 nan 8.240 nan 0.000 0.435 65 W N 2.416 123.718 121.300 0.002 0.000 2.354 65 W HA -0.131 4.529 4.660 0.001 0.000 0.315 65 W C 1.734 178.248 176.519 -0.008 0.000 1.206 65 W CA 1.292 58.636 57.345 -0.002 0.000 1.290 65 W CB -0.647 28.815 29.460 0.002 0.000 1.152 65 W HN 0.367 nan 8.180 nan 0.000 0.489 66 N N 0.004 118.766 118.700 0.102 0.000 2.381 66 N HA -0.198 4.543 4.740 0.001 0.000 0.182 66 N C 1.727 177.180 175.510 -0.096 0.000 1.025 66 N CA 1.007 54.069 53.050 0.019 0.000 0.888 66 N CB -0.268 38.280 38.487 0.102 0.000 0.965 66 N HN 0.377 nan 8.380 nan 0.000 0.438 67 Q N 0.599 120.339 119.800 -0.099 0.000 2.311 67 Q HA -0.017 4.324 4.340 0.001 0.000 0.203 67 Q C 0.183 176.088 176.000 -0.158 0.000 0.954 67 Q CA 0.524 56.267 55.803 -0.099 0.000 0.885 67 Q CB 0.151 28.853 28.738 -0.061 0.000 0.963 67 Q HN 0.498 nan 8.270 nan 0.000 0.471 68 Q N 0.453 120.091 119.800 -0.270 0.000 2.432 68 Q HA 0.013 4.353 4.340 0.001 0.000 0.264 68 Q C 0.100 175.940 176.000 -0.266 0.000 1.035 68 Q CA 0.204 55.813 55.803 -0.323 0.000 0.908 68 Q CB 0.531 28.927 28.738 -0.570 0.000 1.280 68 Q HN 0.103 nan 8.270 nan 0.000 0.455 69 S N 1.689 117.264 115.700 -0.207 0.000 3.706 69 S HA -0.223 4.247 4.470 0.001 0.000 0.363 69 S C -0.489 174.039 174.600 -0.119 0.000 0.999 69 S CA 0.910 59.015 58.200 -0.159 0.000 1.143 69 S CB -1.670 61.421 63.200 -0.181 0.000 0.902 69 S HN 0.962 nan 8.310 nan 0.000 0.476 70 N N 0.927 119.566 118.700 -0.103 0.000 2.758 70 N HA -0.205 4.536 4.740 0.001 0.000 0.248 70 N C -0.072 175.396 175.510 -0.070 0.000 1.076 70 N CA 0.535 53.540 53.050 -0.075 0.000 0.696 70 N CB -1.278 37.173 38.487 -0.060 0.000 0.979 70 N HN 0.751 nan 8.380 nan 0.000 0.550 71 N N -1.779 116.869 118.700 -0.087 0.000 2.741 71 N HA -0.218 4.523 4.740 0.001 0.000 0.251 71 N C -0.028 175.444 175.510 -0.063 0.000 1.112 71 N CA 1.273 54.280 53.050 -0.071 0.000 0.750 71 N CB -0.995 37.466 38.487 -0.042 0.000 1.119 71 N HN 0.525 nan 8.380 nan 0.000 0.561 72 L N -1.025 120.146 121.223 -0.087 0.000 2.766 72 L HA 0.209 4.550 4.340 0.001 0.000 0.242 72 L C 1.835 178.654 176.870 -0.086 0.000 1.136 72 L CA 0.700 55.501 54.840 -0.064 0.000 0.933 72 L CB 0.260 42.285 42.059 -0.056 0.000 1.241 72 L HN 0.371 nan 8.230 nan 0.000 0.522 73 G N 1.164 109.832 108.800 -0.220 0.000 4.039 73 G HA2 -0.307 3.654 3.960 0.001 0.000 0.220 73 G HA3 -0.307 3.654 3.960 0.001 0.000 0.220 73 G C 0.255 174.843 174.900 -0.521 0.000 1.391 73 G CA 0.200 45.014 45.100 -0.476 0.000 0.920 73 G HN 0.669 nan 8.290 nan 0.000 0.599 74 A N -1.110 121.614 122.820 -0.159 0.000 2.612 74 A HA 1.006 5.327 4.320 0.001 0.000 0.293 74 A C -0.230 177.322 177.584 -0.053 0.000 1.075 74 A CA 0.865 52.839 52.037 -0.104 0.000 0.680 74 A CB 1.210 20.239 19.000 0.049 0.000 1.279 74 A HN 2.316 nan 8.150 nan 0.000 0.411 75 S N -0.344 115.322 115.700 -0.057 0.000 2.615 75 S HA 0.952 5.422 4.470 0.001 0.000 0.269 75 S C -0.416 174.157 174.600 -0.045 0.000 1.161 75 S CA 0.258 58.428 58.200 -0.050 0.000 0.817 75 S CB 1.195 64.361 63.200 -0.057 0.000 1.131 75 S HN 2.599 nan 8.310 nan 0.000 0.467 76 S N 0.253 115.926 115.700 -0.044 0.000 2.724 76 S HA 0.473 4.943 4.470 0.001 0.000 0.278 76 S C 0.442 174.983 174.600 -0.099 0.000 1.190 76 S CA -0.395 57.766 58.200 -0.064 0.000 0.860 76 S CB 0.866 64.044 63.200 -0.037 0.000 1.206 76 S HN 0.982 nan 8.310 nan 0.000 0.507 77 K N -0.642 119.631 120.400 -0.211 0.000 2.211 77 K HA -0.073 4.248 4.320 0.001 0.000 0.204 77 K C 0.709 177.186 176.600 -0.204 0.000 1.047 77 K CA 1.730 57.831 56.287 -0.309 0.000 0.935 77 K CB -0.316 31.831 32.500 -0.589 0.000 0.728 77 K HN 0.639 nan 8.250 nan 0.000 0.452 78 Y N -0.778 119.548 120.300 0.043 0.000 2.462 78 Y HA 0.218 4.768 4.550 0.001 0.000 0.253 78 Y C 0.079 176.042 175.900 0.105 0.000 1.095 78 Y CA -0.538 57.619 58.100 0.095 0.000 1.283 78 Y CB 0.890 39.430 38.460 0.133 0.000 1.138 78 Y HN -0.275 nan 8.280 nan 0.000 0.522 79 V N 0.471 120.462 119.914 0.129 0.000 2.409 79 V HA 0.189 4.309 4.120 0.001 0.000 0.291 79 V C 0.779 176.843 176.094 -0.051 0.000 1.020 79 V CA -0.163 62.106 62.300 -0.052 0.000 0.848 79 V CB 1.524 33.275 31.823 -0.119 0.000 0.990 79 V HN 0.166 nan 8.190 nan 0.000 0.430 80 T N 2.729 117.247 114.554 -0.061 0.000 2.770 80 T HA 0.006 4.356 4.350 0.001 0.000 0.263 80 T C 0.661 175.330 174.700 -0.050 0.000 1.039 80 T CA 1.513 63.591 62.100 -0.038 0.000 1.142 80 T CB 0.070 68.927 68.868 -0.018 0.000 0.868 80 T HN 0.844 nan 8.240 nan 0.000 0.435 81 S N -0.532 115.125 115.700 -0.071 0.000 2.552 81 S HA 0.576 5.046 4.470 0.001 0.000 0.272 81 S C -1.583 173.000 174.600 -0.029 0.000 1.150 81 S CA -1.008 57.169 58.200 -0.038 0.000 0.849 81 S CB 2.051 65.242 63.200 -0.015 0.000 1.113 81 S HN -0.042 nan 8.310 nan 0.000 0.458 82 V N 2.588 122.540 119.914 0.064 0.000 2.398 82 V HA 0.524 4.645 4.120 0.001 0.000 0.282 82 V C -0.606 175.677 176.094 0.315 0.000 1.014 82 V CA -0.278 62.111 62.300 0.149 0.000 0.838 82 V CB 0.613 32.581 31.823 0.241 0.000 1.018 82 V HN 0.888 nan 8.190 nan 0.000 0.432 86 A N 2.121 124.962 122.820 0.035 0.000 2.121 86 A HA 0.144 4.464 4.320 0.001 0.000 0.218 86 A C 1.703 179.301 177.584 0.023 0.000 1.154 86 A CA 1.674 53.731 52.037 0.033 0.000 0.679 86 A CB -0.173 18.844 19.000 0.028 0.000 0.795 86 A HN 0.505 nan 8.150 nan 0.000 0.458 87 G N -0.894 107.915 108.800 0.016 0.000 3.181 87 G HA2 0.250 4.211 3.960 0.001 0.000 0.219 87 G HA3 0.250 4.211 3.960 0.001 0.000 0.219 87 G C 0.332 175.234 174.900 0.004 0.000 1.182 87 G CA 0.259 45.364 45.100 0.008 0.000 0.791 87 G HN 0.627 nan 8.290 nan 0.000 0.537 88 N N -0.870 117.835 118.700 0.009 0.000 2.776 88 N HA -0.231 4.510 4.740 0.001 0.000 0.249 88 N C 1.390 176.891 175.510 -0.014 0.000 1.111 88 N CA 0.882 53.935 53.050 0.005 0.000 0.711 88 N CB -1.554 36.937 38.487 0.006 0.000 1.065 88 N HN 0.431 nan 8.380 nan 0.000 0.556 89 T N -4.319 110.221 114.554 -0.022 0.000 3.067 89 T HA 0.321 4.671 4.350 0.001 0.000 0.257 89 T C 1.760 176.414 174.700 -0.077 0.000 1.105 89 T CA 0.985 63.052 62.100 -0.054 0.000 1.104 89 T CB 0.385 69.218 68.868 -0.058 0.000 0.925 89 T HN 0.883 nan 8.240 nan 0.000 0.498 90 G N 0.722 109.501 108.800 -0.036 0.000 2.176 90 G HA2 -0.243 3.718 3.960 0.001 0.000 0.253 90 G HA3 -0.243 3.718 3.960 0.001 0.000 0.253 90 G C 0.111 175.029 174.900 0.030 0.000 0.979 90 G CA -0.028 45.061 45.100 -0.018 0.000 0.641 90 G HN 0.709 nan 8.290 nan 0.000 0.530 91 V N 1.892 121.806 119.914 0.001 0.000 2.521 91 V HA 0.396 4.517 4.120 0.001 0.000 0.286 91 V C 0.986 177.126 176.094 0.077 0.000 1.034 91 V CA 0.247 62.575 62.300 0.047 0.000 1.045 91 V CB 1.210 33.033 31.823 0.001 0.000 0.974 91 V HN 0.321 nan 8.190 nan 0.000 0.480 92 I N 4.275 124.915 120.570 0.116 0.000 2.359 92 I HA 0.334 4.504 4.170 0.001 0.000 0.294 92 I C 0.264 176.399 176.117 0.029 0.000 0.987 92 I CA -0.065 61.253 61.300 0.030 0.000 1.225 92 I CB 1.747 39.700 38.000 -0.078 0.000 1.366 92 I HN 0.527 nan 8.210 nan 0.000 0.466 93 T N 7.115 121.685 114.554 0.027 0.000 2.758 93 T HA 0.550 4.901 4.350 0.001 0.000 0.285 93 T C -0.076 174.625 174.700 0.002 0.000 0.981 93 T CA -0.322 61.793 62.100 0.027 0.000 0.965 93 T CB 0.754 69.642 68.868 0.034 0.000 0.927 93 T HN 0.257 nan 8.240 nan 0.000 0.448 94 I N 3.188 123.746 120.570 -0.020 0.000 2.321 94 I HA 0.291 4.462 4.170 0.001 0.000 0.291 94 I C 0.361 176.388 176.117 -0.150 0.000 0.998 94 I CA -0.513 60.711 61.300 -0.128 0.000 1.227 94 I CB 1.299 39.188 38.000 -0.185 0.000 1.368 94 I HN 0.475 nan 8.210 nan 0.000 0.466 95 T N 5.535 119.974 114.554 -0.191 0.000 2.771 95 T HA 0.459 4.809 4.350 0.001 0.000 0.281 95 T C -0.605 173.967 174.700 -0.212 0.000 0.982 95 T CA -0.360 61.681 62.100 -0.099 0.000 0.978 95 T CB 0.469 69.322 68.868 -0.025 0.000 0.930 95 T HN 0.155 nan 8.240 nan 0.000 0.447 96 Y N 1.068 121.388 120.300 0.033 0.000 2.376 96 Y HA 0.407 4.958 4.550 0.001 0.000 0.325 96 Y C 0.534 176.455 175.900 0.035 0.000 1.199 96 Y CA -1.106 57.017 58.100 0.039 0.000 1.206 96 Y CB 0.893 39.365 38.460 0.020 0.000 1.229 96 Y HN 0.287 nan 8.280 nan 0.000 0.480 97 V N 3.740 123.778 119.914 0.207 0.000 2.364 97 V HA 0.070 4.190 4.120 0.001 0.000 0.252 97 V C 0.984 177.152 176.094 0.124 0.000 1.075 97 V CA 0.263 62.644 62.300 0.135 0.000 1.033 97 V CB -0.324 31.572 31.823 0.121 0.000 1.116 97 V HN 1.092 nan 8.190 nan 0.000 0.488 98 A N 4.748 127.615 122.820 0.079 0.000 1.892 98 A HA -0.219 4.101 4.320 0.001 0.000 0.218 98 A C 1.878 179.458 177.584 -0.006 0.000 1.188 98 A CA 2.091 54.142 52.037 0.024 0.000 0.631 98 A CB -0.371 18.636 19.000 0.011 0.000 0.822 98 A HN 0.917 nan 8.150 nan 0.000 0.447 99 D N -1.466 118.943 120.400 0.016 0.000 2.355 99 D HA -0.064 4.576 4.640 0.001 0.000 0.218 99 D C 1.522 177.840 176.300 0.031 0.000 1.004 99 D CA 0.666 54.669 54.000 0.005 0.000 0.880 99 D CB -0.258 40.546 40.800 0.008 0.000 0.911 99 D HN 0.435 nan 8.370 nan 0.000 0.528 100 Q N 0.002 119.852 119.800 0.084 0.000 2.339 100 Q HA 0.130 4.470 4.340 0.001 0.000 0.205 100 Q C 2.240 178.317 176.000 0.129 0.000 0.925 100 Q CA 0.387 56.298 55.803 0.180 0.000 0.898 100 Q CB 0.405 29.319 28.738 0.294 0.000 1.013 100 Q HN 0.292 nan 8.270 nan 0.000 0.504 101 V N -0.566 119.349 119.914 0.001 0.000 2.599 101 V HA 0.142 4.262 4.120 0.001 0.000 0.245 101 V C 1.265 177.202 176.094 -0.261 0.000 1.046 101 V CA 1.413 63.580 62.300 -0.223 0.000 1.065 101 V CB -0.086 31.620 31.823 -0.194 0.000 0.703 101 V HN 0.497 nan 8.190 nan 0.000 0.464 102 G N 0.315 108.982 108.800 -0.222 0.000 2.181 102 G HA2 -0.136 3.824 3.960 0.001 0.000 0.152 102 G HA3 -0.136 3.824 3.960 0.001 0.000 0.152 102 G C -0.355 174.268 174.900 -0.463 0.000 1.026 102 G CA -0.203 44.719 45.100 -0.296 0.000 0.699 102 G HN 0.339 nan 8.290 nan 0.000 0.497 103 L N -0.074 120.947 121.223 -0.337 0.000 2.322 103 L HA 0.633 4.973 4.340 0.001 0.000 0.269 103 L C -1.837 174.941 176.870 -0.153 0.000 1.012 103 L CA -2.602 52.038 54.840 -0.334 0.000 0.815 103 L CB 1.492 43.418 42.059 -0.223 0.000 1.295 103 L HN -0.117 nan 8.230 nan 0.000 0.438 104 P HA -0.023 nan 4.420 nan 0.000 0.268 104 P C 0.601 177.900 177.300 -0.001 0.000 1.208 104 P CA -0.060 63.034 63.100 -0.010 0.000 0.777 104 P CB 0.626 32.349 31.700 0.038 0.000 0.875 105 T N 0.994 115.551 114.554 0.006 0.000 2.803 105 T HA -0.175 4.175 4.350 0.001 0.000 0.269 105 T C 1.243 175.958 174.700 0.025 0.000 1.052 105 T CA 1.817 63.925 62.100 0.014 0.000 1.136 105 T CB -0.496 68.380 68.868 0.013 0.000 0.864 105 T HN 0.432 nan 8.240 nan 0.000 0.467 106 A N -0.541 122.296 122.820 0.029 0.000 2.503 106 A HA 0.614 4.934 4.320 0.001 0.000 0.263 106 A C 1.444 179.055 177.584 0.045 0.000 1.258 106 A CA 0.299 52.358 52.037 0.036 0.000 0.936 106 A CB 0.168 19.186 19.000 0.031 0.000 1.070 106 A HN 0.483 nan 8.150 nan 0.000 0.522 107 G N 1.148 109.976 108.800 0.047 0.000 4.420 107 G HA2 0.325 4.286 3.960 0.001 0.000 0.299 107 G HA3 0.325 4.286 3.960 0.001 0.000 0.299 107 G C 0.112 175.050 174.900 0.062 0.000 1.343 107 G CA 0.140 45.276 45.100 0.059 0.000 1.272 107 G HN 0.436 nan 8.290 nan 0.000 0.610 108 N N -0.452 118.300 118.700 0.086 0.000 2.241 108 N HA 0.046 4.787 4.740 0.001 0.000 0.238 108 N C 0.168 175.830 175.510 0.253 0.000 1.244 108 N CA -0.138 52.996 53.050 0.140 0.000 0.880 108 N CB 0.407 38.973 38.487 0.131 0.000 1.179 108 N HN 0.162 nan 8.380 nan 0.000 0.513 109 T N -1.297 113.370 114.554 0.188 0.000 2.887 109 T HA 0.712 5.063 4.350 0.001 0.000 0.288 109 T C -0.463 174.350 174.700 0.190 0.000 1.021 109 T CA -0.769 61.449 62.100 0.197 0.000 1.000 109 T CB 1.920 70.854 68.868 0.109 0.000 1.034 109 T HN 0.037 nan 8.240 nan 0.000 0.467 110 L N 2.439 123.789 121.223 0.212 0.000 2.342 110 L HA 0.637 4.977 4.340 0.001 0.000 0.271 110 L C -0.677 176.251 176.870 0.097 0.000 1.008 110 L CA -1.498 53.436 54.840 0.155 0.000 0.818 110 L CB 1.922 44.104 42.059 0.204 0.000 1.296 110 L HN 0.544 nan 8.230 nan 0.000 0.427 111 I N 3.593 124.208 120.570 0.076 0.000 2.433 111 I HA 0.418 4.589 4.170 0.001 0.000 0.292 111 I C -0.359 175.802 176.117 0.073 0.000 1.001 111 I CA -0.463 60.876 61.300 0.066 0.000 1.119 111 I CB 1.753 39.789 38.000 0.060 0.000 1.289 111 I HN 0.402 nan 8.210 nan 0.000 0.438 112 L N 5.176 126.457 121.223 0.096 0.000 2.298 112 L HA 0.472 4.812 4.340 0.001 0.000 0.284 112 L C 0.009 177.080 176.870 0.335 0.000 1.013 112 L CA -0.275 54.679 54.840 0.190 0.000 0.824 112 L CB 1.514 43.617 42.059 0.072 0.000 1.221 112 L HN 0.505 nan 8.230 nan 0.000 0.418 113 S N 4.468 120.315 115.700 0.244 0.000 2.456 113 S HA 0.548 5.019 4.470 0.001 0.000 0.316 113 S C -2.501 171.957 174.600 -0.238 0.000 1.089 113 S CA -1.212 56.999 58.200 0.017 0.000 1.101 113 S CB 1.717 64.933 63.200 0.027 0.000 0.995 113 S HN 0.373 nan 8.310 nan 0.000 0.468 114 P HA 0.539 nan 4.420 nan 0.000 0.290 114 P C -1.583 175.189 177.300 -0.881 0.000 1.275 114 P CA -0.557 61.818 63.100 -1.208 0.000 0.841 114 P CB 0.687 31.378 31.700 -1.682 0.000 1.042 115 Y N 0.113 120.179 120.300 -0.390 0.000 2.524 115 Y HA 0.481 5.032 4.550 0.001 0.000 0.347 115 Y C 0.371 176.183 175.900 -0.148 0.000 1.005 115 Y CA -0.898 57.109 58.100 -0.156 0.000 1.025 115 Y CB 1.818 40.298 38.460 0.033 0.000 1.275 115 Y HN 0.149 nan 8.280 nan 0.000 0.460 116 I N 2.563 123.155 120.570 0.037 0.000 2.353 116 I HA 0.222 4.393 4.170 0.001 0.000 0.293 116 I C -0.538 175.601 176.117 0.037 0.000 0.992 116 I CA -0.558 60.749 61.300 0.011 0.000 1.268 116 I CB 1.076 39.065 38.000 -0.018 0.000 1.387 116 I HN 0.554 nan 8.210 nan 0.000 0.478 117 N N 5.111 123.823 118.700 0.021 0.000 2.437 117 N HA 0.101 4.841 4.740 0.001 0.000 0.259 117 N C 0.095 175.603 175.510 -0.004 0.000 0.983 117 N CA -0.618 52.432 53.050 -0.000 0.000 0.937 117 N CB 0.894 39.377 38.487 -0.008 0.000 1.122 117 N HN 0.501 nan 8.380 nan 0.000 0.499 118 D N 2.584 122.978 120.400 -0.009 0.000 2.328 118 D HA 0.193 4.834 4.640 0.001 0.000 0.221 118 D C 1.118 177.411 176.300 -0.012 0.000 1.072 118 D CA 0.436 54.431 54.000 -0.008 0.000 0.850 118 D CB -0.220 40.575 40.800 -0.008 0.000 0.922 118 D HN 0.729 nan 8.370 nan 0.000 0.516 119 G N 0.488 109.277 108.800 -0.018 0.000 2.339 119 G HA2 -0.298 3.663 3.960 0.001 0.000 0.209 119 G HA3 -0.298 3.663 3.960 0.001 0.000 0.209 119 G C 1.072 175.955 174.900 -0.029 0.000 1.015 119 G CA 0.143 45.231 45.100 -0.020 0.000 0.635 119 G HN 0.443 nan 8.290 nan 0.000 0.499 120 N N -1.052 117.629 118.700 -0.031 0.000 2.419 120 N HA 0.371 5.112 4.740 0.001 0.000 0.216 120 N C 0.240 175.722 175.510 -0.047 0.000 1.118 120 N CA 0.937 53.965 53.050 -0.036 0.000 0.850 120 N CB 1.396 39.867 38.487 -0.027 0.000 1.292 120 N HN 0.376 nan 8.380 nan 0.000 0.467 121 T N 0.001 114.528 114.554 -0.044 0.000 2.900 121 T HA 0.433 4.783 4.350 0.001 0.000 0.303 121 T C -1.714 172.958 174.700 -0.047 0.000 1.142 121 T CA -0.661 61.408 62.100 -0.051 0.000 1.007 121 T CB 1.192 70.042 68.868 -0.031 0.000 1.156 121 T HN -0.091 nan 8.240 nan 0.000 0.490 122 R N 1.880 122.341 120.500 -0.065 0.000 2.407 122 R HA 0.690 5.030 4.340 0.001 0.000 0.303 122 R C -0.731 175.617 176.300 0.080 0.000 0.981 122 R CA -0.673 55.416 56.100 -0.017 0.000 0.905 122 R CB 1.756 31.966 30.300 -0.150 0.000 1.099 122 R HN 0.561 nan 8.270 nan 0.000 0.459 123 T N 1.051 115.702 114.554 0.161 0.000 2.893 123 T HA 0.375 4.725 4.350 0.001 0.000 0.293 123 T C -0.396 174.389 174.700 0.143 0.000 1.027 123 T CA -0.710 61.482 62.100 0.154 0.000 0.988 123 T CB 1.894 70.793 68.868 0.052 0.000 1.043 123 T HN 0.711 nan 8.240 nan 0.000 0.461 124 A N 2.300 125.154 122.820 0.056 0.000 2.587 124 A HA 0.172 4.492 4.320 0.001 0.000 0.235 124 A C 1.655 179.092 177.584 -0.245 0.000 1.044 124 A CA -0.184 51.673 52.037 -0.300 0.000 0.754 124 A CB -0.266 18.594 19.000 -0.233 0.000 0.968 124 A HN 0.956 nan 8.150 nan 0.000 0.509 125 L N 3.510 124.514 121.223 -0.364 0.000 1.997 125 L HA -0.229 4.112 4.340 0.001 0.000 0.216 125 L C 2.612 179.387 176.870 -0.159 0.000 1.074 125 L CA 3.197 57.886 54.840 -0.252 0.000 0.763 125 L CB -0.877 40.988 42.059 -0.324 0.000 0.890 125 L HN 0.821 nan 8.230 nan 0.000 0.434 126 A N -2.033 120.694 122.820 -0.156 0.000 1.940 126 A HA -0.213 4.107 4.320 0.001 0.000 0.219 126 A C 2.258 179.800 177.584 -0.070 0.000 1.176 126 A CA 2.361 54.340 52.037 -0.097 0.000 0.631 126 A CB -1.189 17.759 19.000 -0.086 0.000 0.814 126 A HN 0.564 nan 8.150 nan 0.000 0.446 127 T N 0.134 114.644 114.554 -0.072 0.000 2.737 127 T HA 0.047 4.398 4.350 0.001 0.000 0.265 127 T C 2.260 176.938 174.700 -0.036 0.000 1.038 127 T CA 1.458 63.532 62.100 -0.044 0.000 1.144 127 T CB -0.441 68.406 68.868 -0.034 0.000 0.866 127 T HN 0.589 nan 8.240 nan 0.000 0.434 128 A N 1.058 123.851 122.820 -0.044 0.000 1.902 128 A HA -0.052 4.269 4.320 0.001 0.000 0.217 128 A C 2.568 180.134 177.584 -0.031 0.000 1.181 128 A CA 1.381 53.398 52.037 -0.033 0.000 0.623 128 A CB -1.002 17.977 19.000 -0.035 0.000 0.818 128 A HN 0.356 nan 8.150 nan 0.000 0.443 129 V N -0.193 119.696 119.914 -0.041 0.000 2.358 129 V HA -0.206 3.915 4.120 0.001 0.000 0.246 129 V C 3.028 179.109 176.094 -0.022 0.000 1.047 129 V CA 1.757 64.038 62.300 -0.032 0.000 1.035 129 V CB -1.241 30.560 31.823 -0.036 0.000 0.658 129 V HN 0.606 nan 8.190 nan 0.000 0.452 130 A N 0.119 122.925 122.820 -0.024 0.000 1.940 130 A HA -0.100 4.221 4.320 0.001 0.000 0.219 130 A C 2.279 179.855 177.584 -0.013 0.000 1.176 130 A CA 2.027 54.054 52.037 -0.017 0.000 0.631 130 A CB -0.589 18.400 19.000 -0.018 0.000 0.814 130 A HN 0.593 nan 8.150 nan 0.000 0.446 131 A N -1.981 120.831 122.820 -0.014 0.000 2.169 131 A HA 0.405 4.726 4.320 0.001 0.000 0.212 131 A C 1.833 179.412 177.584 -0.008 0.000 1.153 131 A CA 1.217 53.248 52.037 -0.010 0.000 0.756 131 A CB -0.872 18.122 19.000 -0.009 0.000 0.813 131 A HN 1.913 nan 8.150 nan 0.000 0.471 132 G N -0.761 108.033 108.800 -0.010 0.000 2.160 132 G HA2 -0.232 3.729 3.960 0.001 0.000 0.251 132 G HA3 -0.232 3.729 3.960 0.001 0.000 0.251 132 G C 0.281 175.177 174.900 -0.007 0.000 1.008 132 G CA 0.431 45.526 45.100 -0.007 0.000 0.724 132 G HN 0.602 nan 8.290 nan 0.000 0.514 133 T N 1.910 116.458 114.554 -0.009 0.000 2.799 133 T HA 0.466 4.817 4.350 0.001 0.000 0.296 133 T C 0.758 175.454 174.700 -0.007 0.000 0.947 133 T CA -0.080 62.015 62.100 -0.008 0.000 1.141 133 T CB 0.963 69.826 68.868 -0.008 0.000 0.891 133 T HN 0.280 nan 8.240 nan 0.000 0.533 134 R N 1.858 122.356 120.500 -0.004 0.000 2.486 134 R HA 0.851 5.192 4.340 0.001 0.000 0.286 134 R C 0.679 176.978 176.300 -0.001 0.000 0.999 134 R CA -0.576 55.523 56.100 -0.002 0.000 0.993 134 R CB 1.295 31.595 30.300 0.000 0.000 1.084 134 R HN 0.954 nan 8.270 nan 0.000 0.487 135 G N -0.353 108.447 108.800 0.001 0.000 2.333 135 G HA2 0.141 4.101 3.960 0.001 0.000 0.288 135 G HA3 0.141 4.101 3.960 0.001 0.000 0.288 135 G C -1.202 173.704 174.900 0.010 0.000 1.286 135 G CA -0.377 44.725 45.100 0.004 0.000 0.865 135 G HN 0.615 nan 8.290 nan 0.000 0.506 136 T N -1.311 113.252 114.554 0.015 0.000 2.944 136 T HA 0.748 5.098 4.350 0.001 0.000 0.284 136 T C 0.143 174.859 174.700 0.026 0.000 1.010 136 T CA -0.653 61.464 62.100 0.028 0.000 1.025 136 T CB 1.683 70.573 68.868 0.038 0.000 1.079 136 T HN 0.596 nan 8.240 nan 0.000 0.516 137 I N 1.906 122.499 120.570 0.038 0.000 2.336 137 I HA 0.356 4.526 4.170 0.001 0.000 0.292 137 I C -0.535 175.607 176.117 0.042 0.000 0.991 137 I CA -0.807 60.485 61.300 -0.012 0.000 1.227 137 I CB 1.140 39.119 38.000 -0.035 0.000 1.366 137 I HN 0.580 nan 8.210 nan 0.000 0.466 138 D N 5.138 125.554 120.400 0.026 0.000 2.248 138 D HA 0.405 5.045 4.640 0.001 0.000 0.246 138 D C -1.231 175.118 176.300 0.082 0.000 1.027 138 D CA -0.164 53.962 54.000 0.210 0.000 0.853 138 D CB 1.785 42.799 40.800 0.356 0.000 1.243 138 D HN 0.255 nan 8.370 nan 0.000 0.462 139 W N 0.751 122.139 121.300 0.148 0.000 2.656 139 W HA 0.620 5.281 4.660 0.001 0.000 0.327 139 W C -0.284 175.989 176.519 -0.410 0.000 1.041 139 W CA -0.888 56.426 57.345 -0.051 0.000 1.229 139 W CB 1.663 31.096 29.460 -0.046 0.000 1.397 139 W HN 0.315 nan 8.180 nan 0.000 0.479 140 A N 2.563 125.144 122.820 -0.399 0.000 2.304 140 A HA 0.634 4.955 4.320 0.001 0.000 0.323 140 A C -1.001 176.498 177.584 -0.142 0.000 1.195 140 A CA -0.535 51.114 52.037 -0.647 0.000 0.826 140 A CB 0.785 19.230 19.000 -0.925 0.000 1.184 140 A HN 0.778 nan 8.150 nan 0.000 0.496 141 c N 3.355 121.900 118.600 -0.091 0.000 2.303 141 c HA 0.855 5.426 4.570 0.001 0.000 0.326 141 c C 0.454 174.544 174.090 0.002 0.000 1.285 141 c CA 0.277 56.603 56.329 -0.006 0.000 1.675 141 c CB -0.138 42.378 42.510 0.010 0.000 2.289 141 c HN 0.997 nan 8.230 nan 0.000 0.512 142 T N 3.008 117.578 114.554 0.027 0.000 2.876 142 T HA 0.759 5.109 4.350 0.001 0.000 0.289 142 T C -0.024 174.705 174.700 0.048 0.000 1.014 142 T CA -0.315 61.806 62.100 0.034 0.000 0.986 142 T CB 1.631 70.521 68.868 0.037 0.000 1.021 142 T HN 0.900 nan 8.240 nan 0.000 0.458 143 S N 1.772 117.499 115.700 0.045 0.000 2.702 143 S HA 0.725 5.195 4.470 0.001 0.000 0.272 143 S C 2.030 176.657 174.600 0.045 0.000 1.068 143 S CA -0.331 57.900 58.200 0.051 0.000 0.964 143 S CB 0.029 63.255 63.200 0.044 0.000 1.307 143 S HN 1.151 nan 8.310 nan 0.000 0.567 144 A N 0.860 123.706 122.820 0.043 0.000 2.076 144 A HA 0.199 4.519 4.320 0.001 0.000 0.220 144 A C 1.255 178.855 177.584 0.027 0.000 1.160 144 A CA 1.301 53.359 52.037 0.035 0.000 0.653 144 A CB -1.293 17.727 19.000 0.033 0.000 0.801 144 A HN 1.123 nan 8.150 nan 0.000 0.455 145 S N -0.917 114.797 115.700 0.024 0.000 2.677 145 S HA 0.548 5.019 4.470 0.001 0.000 0.304 145 S C -0.340 174.276 174.600 0.026 0.000 1.108 145 S CA -0.285 57.928 58.200 0.021 0.000 0.944 145 S CB 1.402 64.609 63.200 0.012 0.000 1.127 145 S HN 0.477 nan 8.310 nan 0.000 0.511 146 N N -0.895 117.822 118.700 0.027 0.000 2.466 146 N HA 0.297 5.038 4.740 0.001 0.000 0.272 146 N C 0.598 176.130 175.510 0.037 0.000 1.455 146 N CA 0.008 53.078 53.050 0.034 0.000 0.875 146 N CB -0.024 38.487 38.487 0.039 0.000 1.372 146 N HN 0.610 nan 8.380 nan 0.000 0.492 147 A N 0.271 123.109 122.820 0.030 0.000 1.930 147 A HA -0.059 4.262 4.320 0.001 0.000 0.217 147 A C 1.994 179.602 177.584 0.040 0.000 1.175 147 A CA 1.903 53.958 52.037 0.030 0.000 0.627 147 A CB -0.905 18.107 19.000 0.020 0.000 0.815 147 A HN 0.341 nan 8.150 nan 0.000 0.443 148 T N 0.160 114.740 114.554 0.043 0.000 2.770 148 T HA 0.054 4.404 4.350 0.001 0.000 0.263 148 T C 2.287 177.045 174.700 0.096 0.000 1.039 148 T CA 1.445 63.579 62.100 0.057 0.000 1.142 148 T CB -0.457 68.440 68.868 0.048 0.000 0.868 148 T HN 0.568 nan 8.240 nan 0.000 0.435 149 A N 1.397 124.275 122.820 0.097 0.000 1.908 149 A HA -0.149 4.171 4.320 0.001 0.000 0.218 149 A C 2.535 180.257 177.584 0.230 0.000 1.181 149 A CA 2.163 54.308 52.037 0.180 0.000 0.627 149 A CB -1.327 17.693 19.000 0.034 0.000 0.818 149 A HN 0.475 nan 8.150 nan 0.000 0.445 150 T N 0.295 114.921 114.554 0.120 0.000 2.746 150 T HA -0.046 4.305 4.350 0.001 0.000 0.267 150 T C 2.186 176.916 174.700 0.052 0.000 1.039 150 T CA 1.642 63.789 62.100 0.079 0.000 1.142 150 T CB -0.448 68.450 68.868 0.049 0.000 0.866 150 T HN 0.613 nan 8.240 nan 0.000 0.444 151 A N 1.123 123.974 122.820 0.051 0.000 2.019 151 A HA -0.098 4.223 4.320 0.001 0.000 0.219 151 A C 2.093 179.685 177.584 0.015 0.000 1.164 151 A CA 1.180 53.232 52.037 0.026 0.000 0.644 151 A CB -0.509 18.508 19.000 0.027 0.000 0.805 151 A HN 0.550 nan 8.150 nan 0.000 0.449 152 Q N -1.660 118.174 119.800 0.056 0.000 2.444 152 Q HA 0.254 4.595 4.340 0.001 0.000 0.206 152 Q C 1.086 176.968 176.000 -0.198 0.000 0.948 152 Q CA 0.388 56.195 55.803 0.007 0.000 0.946 152 Q CB 0.101 28.953 28.738 0.190 0.000 1.027 152 Q HN 0.862 nan 8.270 nan 0.000 0.513 153 G N 0.174 108.886 108.800 -0.147 0.000 2.157 153 G HA2 -0.257 3.704 3.960 0.001 0.000 0.239 153 G HA3 -0.257 3.704 3.960 0.001 0.000 0.239 153 G C -0.161 174.548 174.900 -0.319 0.000 0.982 153 G CA -0.487 44.469 45.100 -0.240 0.000 0.650 153 G HN 0.264 nan 8.290 nan 0.000 0.527 154 F N 1.909 121.752 119.950 -0.179 0.000 2.399 154 F HA 0.581 5.108 4.527 0.001 0.000 0.342 154 F C 1.200 176.889 175.800 -0.184 0.000 1.106 154 F CA 0.745 58.561 58.000 -0.306 0.000 1.196 154 F CB 1.536 40.346 39.000 -0.315 0.000 1.163 154 F HN 0.204 nan 8.300 nan 0.000 0.547 155 T N -0.187 114.380 114.554 0.020 0.000 2.906 155 T HA 0.829 5.179 4.350 0.001 0.000 0.295 155 T C -0.233 174.567 174.700 0.166 0.000 1.061 155 T CA -0.393 61.752 62.100 0.075 0.000 1.000 155 T CB 1.514 70.404 68.868 0.036 0.000 1.103 155 T HN 1.353 nan 8.240 nan 0.000 0.486 159 A N 0.383 123.228 122.820 0.042 0.000 2.310 159 A HA 0.763 5.083 4.320 0.001 0.000 0.299 159 A C 0.798 178.410 177.584 0.046 0.000 1.147 159 A CA 0.313 52.376 52.037 0.043 0.000 0.818 159 A CB 0.391 19.414 19.000 0.038 0.000 1.096 159 A HN 2.272 nan 8.150 nan 0.000 0.495 160 G N -0.204 108.628 108.800 0.052 0.000 2.509 160 G HA2 0.425 4.386 3.960 0.001 0.000 0.269 160 G HA3 0.425 4.386 3.960 0.001 0.000 0.269 160 G C 0.807 175.742 174.900 0.060 0.000 1.416 160 G CA 0.456 45.593 45.100 0.062 0.000 1.052 160 G HN 1.511 nan 8.290 nan 0.000 0.542 161 S N -2.619 113.124 115.700 0.071 0.000 2.744 161 S HA 0.164 4.635 4.470 0.001 0.000 0.265 161 S C 0.331 174.975 174.600 0.073 0.000 1.065 161 S CA -0.125 58.115 58.200 0.066 0.000 1.191 161 S CB 0.235 63.473 63.200 0.063 0.000 1.150 161 S HN 0.383 nan 8.310 nan 0.000 0.646 162 V N 4.706 124.667 119.914 0.079 0.000 2.557 162 V HA 0.225 4.345 4.120 0.001 0.000 0.301 162 V C -2.286 173.864 176.094 0.093 0.000 1.026 162 V CA -0.958 61.388 62.300 0.077 0.000 1.137 162 V CB 0.112 31.953 31.823 0.031 0.000 0.917 162 V HN 0.280 nan 8.190 nan 0.000 0.484 163 P HA 0.036 nan 4.420 nan 0.000 0.269 163 P C 0.765 178.074 177.300 0.015 0.000 1.209 163 P CA -0.103 63.046 63.100 0.082 0.000 0.776 163 P CB 0.388 32.159 31.700 0.119 0.000 0.876 164 Q N 3.419 123.197 119.800 -0.037 0.000 2.181 164 Q HA -0.243 4.098 4.340 0.001 0.000 0.205 164 Q C 1.263 177.205 176.000 -0.096 0.000 0.980 164 Q CA 1.478 57.255 55.803 -0.043 0.000 0.862 164 Q CB -0.619 28.097 28.738 -0.037 0.000 0.905 164 Q HN 0.523 nan 8.270 nan 0.000 0.429 165 E N 0.176 120.231 120.200 -0.241 0.000 2.409 165 E HA -0.142 4.209 4.350 0.001 0.000 0.198 165 E C 0.639 177.034 176.600 -0.342 0.000 1.024 165 E CA 0.645 56.837 56.400 -0.346 0.000 0.861 165 E CB -0.109 29.277 29.700 -0.524 0.000 0.788 165 E HN 0.480 nan 8.360 nan 0.000 0.521 166 F N 1.122 121.049 119.950 -0.038 0.000 2.678 166 F HA 0.428 4.956 4.527 0.001 0.000 0.305 166 F C 0.924 176.679 175.800 -0.075 0.000 1.090 166 F CA -0.569 57.393 58.000 -0.064 0.000 1.272 166 F CB 0.423 39.367 39.000 -0.094 0.000 1.060 166 F HN -0.018 nan 8.300 nan 0.000 0.576 167 A N 1.722 124.594 122.820 0.086 0.000 2.312 167 A HA 0.678 4.999 4.320 0.001 0.000 0.326 167 A C -2.378 175.227 177.584 0.035 0.000 1.172 167 A CA -1.651 50.408 52.037 0.037 0.000 0.821 167 A CB 0.436 19.452 19.000 0.028 0.000 1.166 167 A HN -0.137 nan 8.150 nan 0.000 0.493 168 P HA 0.177 nan 4.420 nan 0.000 0.272 168 P C 0.907 178.220 177.300 0.021 0.000 1.240 168 P CA 0.450 63.564 63.100 0.023 0.000 0.791 168 P CB 0.854 32.564 31.700 0.017 0.000 0.978 169 A N 2.072 124.902 122.820 0.016 0.000 1.927 169 A HA -0.269 4.051 4.320 0.001 0.000 0.220 169 A C 2.177 179.774 177.584 0.022 0.000 1.185 169 A CA 2.444 54.491 52.037 0.016 0.000 0.639 169 A CB -1.623 17.384 19.000 0.010 0.000 0.820 169 A HN 0.750 nan 8.150 nan 0.000 0.451 170 Q N -1.575 118.240 119.800 0.024 0.000 2.364 170 Q HA -0.107 4.233 4.340 0.001 0.000 0.207 170 Q C 1.433 177.448 176.000 0.026 0.000 0.970 170 Q CA 1.673 57.494 55.803 0.030 0.000 0.888 170 Q CB -0.533 28.224 28.738 0.031 0.000 0.951 170 Q HN 0.572 nan 8.270 nan 0.000 0.469 171 c N 0.338 118.953 118.600 0.025 0.000 3.183 171 c HA 0.380 4.951 4.570 0.001 0.000 0.285 171 c C 0.853 174.959 174.090 0.026 0.000 1.313 171 c CA -0.750 55.595 56.329 0.026 0.000 1.711 171 c CB -0.570 41.960 42.510 0.033 0.000 2.135 171 c HN 0.367 nan 8.230 nan 0.000 0.651 172 R N 0.000 120.514 120.500 0.023 0.000 2.786 172 R HA 0.000 4.341 4.340 0.001 0.000 0.208 172 R CA 0.000 56.111 56.100 0.018 0.000 0.921 172 R CB 0.000 30.307 30.300 0.012 0.000 0.687 172 R HN 0.000 nan 8.270 nan 0.000 0.535