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 3nqr_1_C DATA FIRST_RESID 66 DATA SEQUENCE DQRVRDIXIP RSQXITLKRN QTLDECLDVI IESAHSRFPV ISEDKDHIEG DATA SEQUENCE ILXAKDLLPF XRSDAEAFSX DKVLRTAVVV PESKRVDRXL KEFRSQRYHX DATA SEQUENCE AIVIDEFGGV SGLVTIEDIL ELIVGE 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 66 D HA 0.000 nan 4.640 nan 0.000 0.175 66 D C 0.000 176.295 176.300 -0.008 0.000 2.045 66 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 66 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 67 Q N 1.754 121.550 119.800 -0.007 0.000 2.395 67 Q HA 0.280 4.621 4.340 0.002 0.000 0.271 67 Q C 0.355 176.349 176.000 -0.009 0.000 1.026 67 Q CA 0.530 56.330 55.803 -0.006 0.000 0.900 67 Q CB 1.194 29.931 28.738 -0.002 0.000 1.266 67 Q HN 0.153 nan 8.270 nan 0.000 0.430 68 R N 0.746 121.240 120.500 -0.010 0.000 2.832 68 R HA 0.311 4.653 4.340 0.002 0.000 0.271 68 R C 1.281 177.575 176.300 -0.011 0.000 0.996 68 R CA -0.849 55.242 56.100 -0.015 0.000 0.977 68 R CB 0.462 30.751 30.300 -0.019 0.000 1.168 68 R HN 0.328 nan 8.270 nan 0.000 0.482 69 V N 2.325 122.229 119.914 -0.016 0.000 2.453 69 V HA -0.300 3.821 4.120 0.002 0.000 0.252 69 V C 2.369 178.462 176.094 -0.001 0.000 1.068 69 V CA 2.424 64.720 62.300 -0.006 0.000 1.070 69 V CB -0.664 31.148 31.823 -0.019 0.000 0.664 69 V HN 0.678 nan 8.190 nan 0.000 0.461 70 R N 0.347 120.842 120.500 -0.007 0.000 2.193 70 R HA -0.155 4.187 4.340 0.002 0.000 0.229 70 R C 1.476 177.776 176.300 -0.000 0.000 1.110 70 R CA 1.795 57.892 56.100 -0.004 0.000 0.988 70 R CB -0.641 29.653 30.300 -0.010 0.000 0.871 70 R HN 0.418 nan 8.270 nan 0.000 0.458 71 D N 1.476 121.876 120.400 -0.000 0.000 2.277 71 D HA 0.057 4.699 4.640 0.002 0.000 0.208 71 D C 1.282 177.585 176.300 0.006 0.000 0.962 71 D CA 1.022 55.023 54.000 0.002 0.000 0.865 71 D CB 0.105 40.906 40.800 0.001 0.000 0.939 71 D HN 0.486 nan 8.370 nan 0.000 0.510 75 P HA 0.188 nan 4.420 nan 0.000 0.269 75 P C 0.965 178.270 177.300 0.008 0.000 1.215 75 P CA -0.186 62.918 63.100 0.007 0.000 0.780 75 P CB 1.255 32.961 31.700 0.010 0.000 0.898 76 R N 2.147 122.653 120.500 0.010 0.000 2.159 76 R HA -0.238 4.104 4.340 0.002 0.000 0.249 76 R C 2.203 178.513 176.300 0.017 0.000 1.136 76 R CA 2.945 59.052 56.100 0.012 0.000 0.951 76 R CB -0.902 29.404 30.300 0.010 0.000 0.876 76 R HN 0.665 nan 8.270 nan 0.000 0.440 77 S N -0.274 115.437 115.700 0.018 0.000 2.419 77 S HA -0.151 4.320 4.470 0.002 0.000 0.233 77 S C 0.855 175.471 174.600 0.028 0.000 1.016 77 S CA 0.675 58.889 58.200 0.023 0.000 0.974 77 S CB -0.123 63.089 63.200 0.021 0.000 0.786 77 S HN 0.444 nan 8.310 nan 0.000 0.492 81 T N 4.210 118.885 114.554 0.201 0.000 2.910 81 T HA 0.953 5.304 4.350 0.002 0.000 0.287 81 T C -0.461 174.306 174.700 0.112 0.000 1.050 81 T CA -0.864 61.344 62.100 0.180 0.000 1.011 81 T CB 2.612 71.547 68.868 0.111 0.000 1.195 81 T HN 0.349 nan 8.240 nan 0.000 0.540 82 L N 0.264 121.537 121.223 0.084 0.000 2.354 82 L HA 0.605 4.946 4.340 0.002 0.000 0.264 82 L C -0.296 176.598 176.870 0.040 0.000 1.008 82 L CA -1.271 53.581 54.840 0.020 0.000 0.819 82 L CB 2.372 44.420 42.059 -0.019 0.000 1.339 82 L HN 0.647 nan 8.230 nan 0.000 0.420 83 K N 0.546 120.960 120.400 0.025 0.000 2.130 83 K HA 0.331 4.653 4.320 0.002 0.000 0.268 83 K C 0.381 177.000 176.600 0.032 0.000 0.983 83 K CA -0.817 55.488 56.287 0.031 0.000 0.893 83 K CB 2.037 34.550 32.500 0.022 0.000 1.066 83 K HN 0.309 nan 8.250 nan 0.000 0.450 84 R N 2.316 122.836 120.500 0.033 0.000 2.133 84 R HA -0.198 4.143 4.340 0.002 0.000 0.247 84 R C 1.240 177.552 176.300 0.021 0.000 1.151 84 R CA 2.228 58.343 56.100 0.026 0.000 0.971 84 R CB -0.318 29.993 30.300 0.018 0.000 0.866 84 R HN 0.769 nan 8.270 nan 0.000 0.447 85 N N 0.139 118.850 118.700 0.018 0.000 2.322 85 N HA -0.045 4.697 4.740 0.002 0.000 0.194 85 N C -0.460 175.066 175.510 0.027 0.000 1.126 85 N CA 0.051 53.110 53.050 0.016 0.000 0.845 85 N CB -0.019 38.472 38.487 0.007 0.000 0.976 85 N HN 0.333 nan 8.380 nan 0.000 0.475 86 Q N 0.840 120.661 119.800 0.036 0.000 2.394 86 Q HA 0.139 4.481 4.340 0.002 0.000 0.248 86 Q C 0.403 176.439 176.000 0.060 0.000 0.992 86 Q CA -0.079 55.741 55.803 0.028 0.000 0.888 86 Q CB 0.880 29.620 28.738 0.003 0.000 1.257 86 Q HN 0.400 nan 8.270 nan 0.000 0.462 87 T N -1.204 113.364 114.554 0.024 0.000 2.816 87 T HA 0.093 4.444 4.350 0.002 0.000 0.282 87 T C 0.995 175.645 174.700 -0.084 0.000 0.993 87 T CA -0.813 61.303 62.100 0.027 0.000 0.994 87 T CB 0.557 69.425 68.868 -0.000 0.000 1.025 87 T HN 0.508 nan 8.240 nan 0.000 0.529 88 L N 0.747 121.845 121.223 -0.208 0.000 2.013 88 L HA -0.071 4.271 4.340 0.002 0.000 0.212 88 L C 2.036 178.733 176.870 -0.290 0.000 1.073 88 L CA 2.021 56.548 54.840 -0.522 0.000 0.753 88 L CB -1.281 40.427 42.059 -0.584 0.000 0.890 88 L HN 0.733 nan 8.230 nan 0.000 0.432 89 D N -0.445 119.854 120.400 -0.170 0.000 2.178 89 D HA -0.187 4.454 4.640 0.002 0.000 0.201 89 D C 2.092 178.330 176.300 -0.105 0.000 0.980 89 D CA 1.389 55.319 54.000 -0.117 0.000 0.842 89 D CB 0.034 40.790 40.800 -0.074 0.000 0.948 89 D HN 0.576 nan 8.370 nan 0.000 0.472 90 E N -0.239 119.904 120.200 -0.095 0.000 2.107 90 E HA -0.093 4.258 4.350 0.002 0.000 0.191 90 E C 2.272 178.804 176.600 -0.112 0.000 0.982 90 E CA 0.508 56.860 56.400 -0.080 0.000 0.809 90 E CB 0.040 29.708 29.700 -0.052 0.000 0.756 90 E HN 0.232 nan 8.360 nan 0.000 0.459 91 C N 0.725 119.935 119.300 -0.150 0.000 2.432 91 C HA -0.098 4.363 4.460 0.002 0.000 0.277 91 C C 2.586 177.443 174.990 -0.223 0.000 1.249 91 C CA 0.457 59.355 59.018 -0.200 0.000 1.725 91 C CB -0.882 26.719 27.740 -0.231 0.000 2.028 91 C HN 0.402 nan 8.230 nan 0.000 0.477 92 L N 0.770 121.877 121.223 -0.194 0.000 2.079 92 L HA -0.182 4.159 4.340 0.002 0.000 0.210 92 L C 2.284 179.080 176.870 -0.124 0.000 1.081 92 L CA 1.475 56.221 54.840 -0.156 0.000 0.752 92 L CB -0.782 41.199 42.059 -0.130 0.000 0.896 92 L HN 0.354 nan 8.230 nan 0.000 0.433 93 D N -0.284 120.051 120.400 -0.109 0.000 2.104 93 D HA -0.156 4.485 4.640 0.002 0.000 0.194 93 D C 2.325 178.574 176.300 -0.085 0.000 0.994 93 D CA 1.247 55.200 54.000 -0.079 0.000 0.830 93 D CB -0.285 40.477 40.800 -0.063 0.000 0.959 93 D HN 0.109 nan 8.370 nan 0.000 0.452 94 V N 1.110 120.951 119.914 -0.121 0.000 2.358 94 V HA -0.185 3.937 4.120 0.002 0.000 0.246 94 V C 2.535 178.526 176.094 -0.172 0.000 1.047 94 V CA 1.057 63.277 62.300 -0.132 0.000 1.035 94 V CB -0.320 31.393 31.823 -0.183 0.000 0.658 94 V HN 0.178 nan 8.190 nan 0.000 0.452 95 I N -0.380 120.017 120.570 -0.289 0.000 2.252 95 I HA -0.196 3.975 4.170 0.002 0.000 0.245 95 I C 2.315 178.418 176.117 -0.023 0.000 1.102 95 I CA 1.228 62.370 61.300 -0.263 0.000 1.385 95 I CB -0.295 37.522 38.000 -0.306 0.000 1.064 95 I HN 0.222 nan 8.210 nan 0.000 0.414 96 I N 0.595 121.137 120.570 -0.046 0.000 2.252 96 I HA -0.256 3.916 4.170 0.002 0.000 0.245 96 I C 2.449 178.564 176.117 -0.002 0.000 1.102 96 I CA 1.490 62.781 61.300 -0.015 0.000 1.385 96 I CB -1.320 36.663 38.000 -0.029 0.000 1.064 96 I HN 0.364 nan 8.210 nan 0.000 0.414 97 E N 0.483 120.679 120.200 -0.008 0.000 2.409 97 E HA -0.110 4.242 4.350 0.002 0.000 0.198 97 E C 0.773 177.380 176.600 0.012 0.000 1.024 97 E CA 0.087 56.487 56.400 -0.001 0.000 0.861 97 E CB 0.295 29.994 29.700 -0.002 0.000 0.788 97 E HN 0.266 nan 8.360 nan 0.000 0.521 98 S N -1.502 114.226 115.700 0.046 0.000 2.549 98 S HA 0.504 4.975 4.470 0.002 0.000 0.297 98 S C 0.463 175.047 174.600 -0.028 0.000 1.115 98 S CA -0.099 58.127 58.200 0.043 0.000 1.059 98 S CB 1.763 65.133 63.200 0.283 0.000 1.046 98 S HN 0.164 nan 8.310 nan 0.000 0.506 99 A N 3.055 125.735 122.820 -0.232 0.000 2.208 99 A HA 0.186 4.507 4.320 0.002 0.000 0.209 99 A C 0.662 178.134 177.584 -0.186 0.000 1.161 99 A CA 0.375 52.285 52.037 -0.212 0.000 0.782 99 A CB -0.531 18.316 19.000 -0.256 0.000 0.816 99 A HN 0.889 nan 8.150 nan 0.000 0.477 100 H N -0.549 118.521 119.070 0.001 0.000 2.615 100 H HA 0.265 4.822 4.556 0.002 0.000 0.363 100 H C 0.722 175.936 175.328 -0.191 0.000 1.148 100 H CA 0.227 56.151 56.048 -0.206 0.000 1.401 100 H CB 1.234 30.678 29.762 -0.529 0.000 1.461 100 H HN 0.169 nan 8.280 nan 0.000 0.588 101 S N 1.486 117.131 115.700 -0.090 0.000 2.439 101 S HA 0.090 4.562 4.470 0.002 0.000 0.224 101 S C 0.724 175.291 174.600 -0.056 0.000 1.029 101 S CA 0.445 58.626 58.200 -0.031 0.000 0.946 101 S CB 0.435 63.598 63.200 -0.061 0.000 0.797 101 S HN 0.445 nan 8.310 nan 0.000 0.504 102 R N -0.287 120.014 120.500 -0.332 0.000 2.750 102 R HA 0.582 4.924 4.340 0.002 0.000 0.281 102 R C -1.811 174.119 176.300 -0.617 0.000 0.972 102 R CA -0.429 55.531 56.100 -0.234 0.000 0.912 102 R CB 1.540 31.769 30.300 -0.118 0.000 1.187 102 R HN 0.097 nan 8.270 nan 0.000 0.464 103 F N 1.440 121.412 119.950 0.037 0.000 2.557 103 F HA 0.373 4.901 4.527 0.002 0.000 0.316 103 F C -2.214 173.607 175.800 0.036 0.000 1.141 103 F CA -2.515 55.503 58.000 0.031 0.000 0.922 103 F CB 2.023 41.050 39.000 0.045 0.000 1.194 103 F HN 0.220 nan 8.300 nan 0.000 0.443 104 P HA 0.158 nan 4.420 nan 0.000 0.269 104 P C -0.894 176.490 177.300 0.140 0.000 1.209 104 P CA -0.187 62.989 63.100 0.127 0.000 0.776 104 P CB 0.921 32.672 31.700 0.085 0.000 0.876 105 V N 4.275 124.255 119.914 0.109 0.000 2.448 105 V HA 0.449 4.571 4.120 0.002 0.000 0.295 105 V C 0.442 176.582 176.094 0.078 0.000 1.025 105 V CA -0.526 61.830 62.300 0.092 0.000 0.859 105 V CB 1.068 32.941 31.823 0.083 0.000 0.988 105 V HN 0.410 nan 8.190 nan 0.000 0.431 106 I N 1.938 122.551 120.570 0.072 0.000 2.910 106 I HA 0.746 4.917 4.170 0.002 0.000 0.310 106 I C 0.758 176.914 176.117 0.065 0.000 1.043 106 I CA -0.366 60.979 61.300 0.076 0.000 1.053 106 I CB 2.370 40.418 38.000 0.080 0.000 1.242 106 I HN 0.563 nan 8.210 nan 0.000 0.452 107 S N 1.987 117.733 115.700 0.077 0.000 2.460 107 S HA 0.157 4.628 4.470 0.002 0.000 0.185 107 S C 1.299 175.923 174.600 0.040 0.000 0.908 107 S CA 0.362 58.589 58.200 0.044 0.000 0.894 107 S CB -0.373 62.837 63.200 0.016 0.000 0.855 107 S HN 0.783 nan 8.310 nan 0.000 0.574 108 E N 2.044 122.271 120.200 0.044 0.000 2.415 108 E HA 0.204 4.556 4.350 0.002 0.000 0.197 108 E C -0.806 175.851 176.600 0.094 0.000 1.007 108 E CA 0.535 56.962 56.400 0.045 0.000 0.890 108 E CB 0.261 29.954 29.700 -0.011 0.000 0.891 108 E HN 0.769 nan 8.360 nan 0.000 0.496 109 D N -3.216 117.276 120.400 0.153 0.000 2.713 109 D HA 0.125 4.767 4.640 0.002 0.000 0.306 109 D C -0.136 176.223 176.300 0.099 0.000 1.299 109 D CA -0.681 53.390 54.000 0.118 0.000 0.823 109 D CB 0.299 41.174 40.800 0.125 0.000 1.353 109 D HN -0.198 nan 8.370 nan 0.000 0.447 110 K N -0.776 119.656 120.400 0.053 0.000 2.504 110 K HA -0.004 4.317 4.320 0.002 0.000 0.195 110 K C 0.223 176.812 176.600 -0.018 0.000 1.036 110 K CA 0.570 56.875 56.287 0.029 0.000 0.984 110 K CB -0.059 32.457 32.500 0.026 0.000 0.788 110 K HN 0.340 nan 8.250 nan 0.000 0.488 111 D N 0.207 120.558 120.400 -0.081 0.000 2.355 111 D HA -0.022 4.620 4.640 0.002 0.000 0.218 111 D C -0.242 175.784 176.300 -0.456 0.000 1.004 111 D CA 0.811 54.663 54.000 -0.247 0.000 0.880 111 D CB 0.191 40.806 40.800 -0.308 0.000 0.911 111 D HN 0.302 nan 8.370 nan 0.000 0.528 112 H N 0.214 119.300 119.070 0.026 0.000 2.645 112 H HA 0.246 4.804 4.556 0.002 0.000 0.257 112 H C -0.300 175.044 175.328 0.026 0.000 1.269 112 H CA -0.612 55.450 56.048 0.023 0.000 1.409 112 H CB 0.623 30.396 29.762 0.019 0.000 1.434 112 H HN -0.154 nan 8.280 nan 0.000 0.505 113 I N 2.411 123.036 120.570 0.092 0.000 2.312 113 I HA 0.058 4.230 4.170 0.002 0.000 0.291 113 I C 1.069 177.229 176.117 0.072 0.000 1.031 113 I CA -0.191 61.153 61.300 0.074 0.000 1.293 113 I CB 1.348 39.378 38.000 0.051 0.000 1.403 113 I HN 0.637 nan 8.210 nan 0.000 0.484 114 E N 4.004 124.245 120.200 0.068 0.000 2.400 114 E HA 0.258 4.609 4.350 0.002 0.000 0.195 114 E C 0.957 177.583 176.600 0.043 0.000 1.012 114 E CA 0.150 56.581 56.400 0.052 0.000 0.875 114 E CB 1.035 30.761 29.700 0.043 0.000 0.859 114 E HN 0.884 nan 8.360 nan 0.000 0.498 115 G N 0.054 108.886 108.800 0.054 0.000 2.335 115 G HA2 0.339 4.301 3.960 0.002 0.000 0.291 115 G HA3 0.339 4.301 3.960 0.002 0.000 0.291 115 G C -1.618 173.329 174.900 0.078 0.000 1.261 115 G CA -0.760 44.373 45.100 0.055 0.000 0.871 115 G HN -0.052 nan 8.290 nan 0.000 0.491 116 I N 0.533 121.156 120.570 0.088 0.000 2.730 116 I HA 0.666 4.838 4.170 0.002 0.000 0.298 116 I C -0.291 175.904 176.117 0.131 0.000 1.089 116 I CA -0.542 60.828 61.300 0.116 0.000 1.041 116 I CB 1.493 39.563 38.000 0.116 0.000 1.235 116 I HN 0.723 nan 8.210 nan 0.000 0.423 120 K N 0.493 120.954 120.400 0.101 0.000 2.218 120 K HA -0.219 4.102 4.320 0.002 0.000 0.205 120 K C 0.546 177.206 176.600 0.100 0.000 1.046 120 K CA 1.908 58.242 56.287 0.077 0.000 0.933 120 K CB -0.183 32.348 32.500 0.052 0.000 0.728 120 K HN 0.424 nan 8.250 nan 0.000 0.454 121 D N 0.665 121.147 120.400 0.136 0.000 2.348 121 D HA -0.083 4.559 4.640 0.002 0.000 0.216 121 D C 1.555 178.035 176.300 0.300 0.000 0.970 121 D CA 0.592 54.707 54.000 0.191 0.000 0.889 121 D CB 0.137 41.061 40.800 0.206 0.000 0.912 121 D HN 0.316 nan 8.370 nan 0.000 0.524 122 L N -0.072 121.294 121.223 0.239 0.000 2.341 122 L HA 0.023 4.364 4.340 0.002 0.000 0.214 122 L C 2.274 179.292 176.870 0.247 0.000 1.115 122 L CA 0.129 55.139 54.840 0.283 0.000 0.820 122 L CB -0.146 41.952 42.059 0.066 0.000 0.944 122 L HN 0.032 nan 8.230 nan 0.000 0.452 123 L N 0.498 121.798 121.223 0.128 0.000 2.013 123 L HA -0.204 4.138 4.340 0.002 0.000 0.212 123 L C 0.076 176.950 176.870 0.007 0.000 1.073 123 L CA 1.710 56.583 54.840 0.055 0.000 0.753 123 L CB -1.949 40.127 42.059 0.028 0.000 0.890 123 L HN 0.282 nan 8.230 nan 0.000 0.432 124 P HA -0.150 nan 4.420 nan 0.000 0.218 124 P C 0.537 177.672 177.300 -0.276 0.000 1.148 124 P CA 1.113 64.067 63.100 -0.243 0.000 0.822 124 P CB -0.023 31.411 31.700 -0.444 0.000 0.784 128 S N 0.322 116.025 115.700 0.005 0.000 2.378 128 S HA -0.258 4.213 4.470 0.002 0.000 0.229 128 S C 0.921 175.528 174.600 0.013 0.000 1.052 128 S CA 2.202 60.407 58.200 0.009 0.000 1.084 128 S CB -0.454 62.749 63.200 0.004 0.000 0.950 128 S HN 0.811 nan 8.310 nan 0.000 0.440 129 D N 1.486 121.890 120.400 0.006 0.000 2.643 129 D HA 0.631 5.273 4.640 0.002 0.000 0.244 129 D C 0.214 176.520 176.300 0.009 0.000 1.257 129 D CA -0.076 53.929 54.000 0.009 0.000 0.831 129 D CB -0.013 40.789 40.800 0.003 0.000 1.043 129 D HN 0.602 nan 8.370 nan 0.000 0.488 130 A N 0.225 123.054 122.820 0.015 0.000 2.346 130 A HA 0.290 4.611 4.320 0.002 0.000 0.252 130 A C 0.566 178.186 177.584 0.060 0.000 1.089 130 A CA -0.469 51.573 52.037 0.007 0.000 0.797 130 A CB 0.317 19.322 19.000 0.007 0.000 1.047 130 A HN 0.277 nan 8.150 nan 0.000 0.494 131 E N -0.148 120.088 120.200 0.061 0.000 2.422 131 E HA 0.335 4.687 4.350 0.002 0.000 0.260 131 E C 0.352 177.122 176.600 0.284 0.000 1.108 131 E CA 0.185 56.673 56.400 0.147 0.000 0.943 131 E CB 0.496 30.294 29.700 0.163 0.000 0.961 131 E HN 0.748 nan 8.360 nan 0.000 0.443 132 A N 2.182 125.131 122.820 0.215 0.000 2.425 132 A HA 0.160 4.481 4.320 0.002 0.000 0.249 132 A C -0.537 177.182 177.584 0.225 0.000 1.084 132 A CA -0.232 51.926 52.037 0.201 0.000 0.781 132 A CB 0.015 19.076 19.000 0.102 0.000 1.019 132 A HN 0.536 nan 8.150 nan 0.000 0.490 133 F N 3.082 123.031 119.950 -0.003 0.000 2.429 133 F HA 0.491 5.019 4.527 0.002 0.000 0.348 133 F C 0.731 176.386 175.800 -0.241 0.000 1.109 133 F CA 0.891 58.683 58.000 -0.347 0.000 1.232 133 F CB 0.887 39.647 39.000 -0.400 0.000 1.157 133 F HN 0.746 nan 8.300 nan 0.000 0.564 137 K N 1.248 121.520 120.400 -0.213 0.000 2.365 137 K HA 0.020 4.341 4.320 0.002 0.000 0.199 137 K C 1.874 178.483 176.600 0.014 0.000 1.045 137 K CA 1.319 57.558 56.287 -0.081 0.000 0.962 137 K CB 0.797 33.259 32.500 -0.063 0.000 0.759 137 K HN 0.196 nan 8.250 nan 0.000 0.469 138 V N -2.529 117.364 119.914 -0.035 0.000 3.562 138 V HA 0.169 4.290 4.120 0.002 0.000 0.270 138 V C 0.454 176.593 176.094 0.075 0.000 1.418 138 V CA -0.541 61.811 62.300 0.087 0.000 1.033 138 V CB -0.218 31.711 31.823 0.176 0.000 0.820 138 V HN -0.012 nan 8.190 nan 0.000 0.441 139 L N 2.836 124.077 121.223 0.030 0.000 2.525 139 L HA 0.322 4.663 4.340 0.002 0.000 0.278 139 L C 0.432 177.332 176.870 0.050 0.000 1.218 139 L CA 0.924 55.790 54.840 0.043 0.000 0.878 139 L CB 0.032 42.100 42.059 0.016 0.000 1.127 139 L HN 0.390 nan 8.230 nan 0.000 0.492 140 R N 2.259 122.797 120.500 0.063 0.000 2.803 140 R HA 0.523 4.864 4.340 0.002 0.000 0.276 140 R C -0.509 175.816 176.300 0.043 0.000 0.978 140 R CA -0.882 55.253 56.100 0.057 0.000 0.939 140 R CB 1.409 31.757 30.300 0.081 0.000 1.179 140 R HN 0.629 nan 8.270 nan 0.000 0.472 141 T N 1.033 115.597 114.554 0.018 0.000 2.932 141 T HA 0.193 4.545 4.350 0.002 0.000 0.312 141 T C 0.120 174.820 174.700 -0.000 0.000 1.071 141 T CA -0.244 61.853 62.100 -0.005 0.000 1.128 141 T CB 0.809 69.650 68.868 -0.044 0.000 0.984 141 T HN 0.624 nan 8.240 nan 0.000 0.549 142 A N 3.128 125.952 122.820 0.006 0.000 2.273 142 A HA 0.568 4.889 4.320 0.002 0.000 0.320 142 A C 0.088 177.665 177.584 -0.012 0.000 1.358 142 A CA -0.738 51.315 52.037 0.027 0.000 0.910 142 A CB 0.177 19.206 19.000 0.047 0.000 1.159 142 A HN 0.717 nan 8.150 nan 0.000 0.526 143 V N 3.539 123.422 119.914 -0.051 0.000 2.614 143 V HA 0.315 4.437 4.120 0.002 0.000 0.291 143 V C 0.580 176.678 176.094 0.007 0.000 1.049 143 V CA -0.143 62.100 62.300 -0.095 0.000 1.038 143 V CB 1.130 32.777 31.823 -0.293 0.000 0.980 143 V HN 0.826 nan 8.190 nan 0.000 0.481 144 V N 4.528 124.436 119.914 -0.010 0.000 2.483 144 V HA 0.921 5.042 4.120 0.002 0.000 0.295 144 V C -0.297 175.791 176.094 -0.010 0.000 1.035 144 V CA -0.564 61.737 62.300 0.003 0.000 0.896 144 V CB 1.495 33.316 31.823 -0.003 0.000 0.986 144 V HN 0.815 nan 8.190 nan 0.000 0.447 145 V N 1.636 121.544 119.914 -0.010 0.000 3.040 145 V HA 0.852 4.973 4.120 0.002 0.000 0.312 145 V C -2.817 173.256 176.094 -0.034 0.000 1.115 145 V CA -2.382 59.899 62.300 -0.032 0.000 0.998 145 V CB 1.955 33.746 31.823 -0.054 0.000 1.042 145 V HN 0.778 nan 8.190 nan 0.000 0.433 146 P HA 0.395 nan 4.420 nan 0.000 0.279 146 P C 0.421 177.693 177.300 -0.045 0.000 1.252 146 P CA -0.192 62.878 63.100 -0.049 0.000 0.811 146 P CB 1.088 32.754 31.700 -0.057 0.000 1.035 147 E N 0.489 120.662 120.200 -0.046 0.000 2.118 147 E HA -0.156 4.196 4.350 0.002 0.000 0.195 147 E C 1.551 178.128 176.600 -0.038 0.000 0.992 147 E CA 1.828 58.206 56.400 -0.037 0.000 0.804 147 E CB -0.204 29.472 29.700 -0.040 0.000 0.741 147 E HN 0.518 nan 8.360 nan 0.000 0.458 148 S N 0.691 116.364 115.700 -0.046 0.000 2.607 148 S HA -0.024 4.447 4.470 0.002 0.000 0.224 148 S C 0.814 175.389 174.600 -0.040 0.000 0.969 148 S CA -0.069 58.105 58.200 -0.042 0.000 0.927 148 S CB -0.079 63.092 63.200 -0.048 0.000 0.772 148 S HN 0.028 nan 8.310 nan 0.000 0.533 149 K N 2.230 122.603 120.400 -0.045 0.000 2.451 149 K HA 0.063 4.385 4.320 0.002 0.000 0.280 149 K C -0.091 176.482 176.600 -0.045 0.000 1.020 149 K CA -0.265 55.992 56.287 -0.050 0.000 1.008 149 K CB 0.397 32.858 32.500 -0.065 0.000 0.917 149 K HN 0.298 nan 8.250 nan 0.000 0.478 150 R N 2.596 123.072 120.500 -0.041 0.000 2.590 150 R HA -0.025 4.317 4.340 0.002 0.000 0.274 150 R C 1.320 177.598 176.300 -0.037 0.000 1.061 150 R CA -0.458 55.623 56.100 -0.033 0.000 1.081 150 R CB 0.602 30.885 30.300 -0.028 0.000 0.984 150 R HN 0.489 nan 8.270 nan 0.000 0.448 151 V N 2.939 122.839 119.914 -0.023 0.000 2.490 151 V HA -0.273 3.849 4.120 0.002 0.000 0.250 151 V C 1.909 177.995 176.094 -0.014 0.000 1.061 151 V CA 2.247 64.538 62.300 -0.014 0.000 1.064 151 V CB -0.634 31.190 31.823 0.002 0.000 0.670 151 V HN 0.890 nan 8.190 nan 0.000 0.461 152 D N -0.348 120.042 120.400 -0.015 0.000 2.144 152 D HA -0.140 4.501 4.640 0.002 0.000 0.200 152 D C 1.333 177.618 176.300 -0.026 0.000 0.978 152 D CA 0.510 54.502 54.000 -0.013 0.000 0.833 152 D CB -0.174 40.619 40.800 -0.011 0.000 0.961 152 D HN 0.286 nan 8.370 nan 0.000 0.470 156 K N 0.551 120.943 120.400 -0.013 0.000 2.074 156 K HA -0.169 4.153 4.320 0.002 0.000 0.209 156 K C 1.550 178.140 176.600 -0.017 0.000 1.048 156 K CA 2.245 58.525 56.287 -0.012 0.000 0.926 156 K CB -0.081 32.408 32.500 -0.017 0.000 0.713 156 K HN 0.485 nan 8.250 nan 0.000 0.444 157 E N -0.222 119.940 120.200 -0.064 0.000 2.072 157 E HA -0.149 4.202 4.350 0.002 0.000 0.191 157 E C 1.921 178.505 176.600 -0.026 0.000 0.985 157 E CA 0.924 57.293 56.400 -0.051 0.000 0.801 157 E CB -0.116 29.527 29.700 -0.094 0.000 0.750 157 E HN 0.183 nan 8.360 nan 0.000 0.452 158 F N 1.213 121.035 119.950 -0.214 0.000 2.126 158 F HA -0.191 4.337 4.527 0.002 0.000 0.299 158 F C 2.412 178.053 175.800 -0.264 0.000 1.096 158 F CA 1.174 58.901 58.000 -0.455 0.000 1.255 158 F CB -0.187 38.536 39.000 -0.461 0.000 0.997 158 F HN -0.084 nan 8.300 nan 0.000 0.479 159 R N 0.082 120.604 120.500 0.038 0.000 2.075 159 R HA -0.031 4.311 4.340 0.002 0.000 0.226 159 R C 2.382 178.694 176.300 0.019 0.000 1.114 159 R CA 1.406 57.506 56.100 -0.001 0.000 0.972 159 R CB -1.684 28.618 30.300 0.004 0.000 0.869 159 R HN 0.401 nan 8.270 nan 0.000 0.437 160 S N 0.430 116.150 115.700 0.034 0.000 2.387 160 S HA -0.134 4.337 4.470 0.002 0.000 0.226 160 S C 2.000 176.641 174.600 0.068 0.000 1.026 160 S CA 0.839 59.063 58.200 0.040 0.000 0.972 160 S CB -0.154 63.064 63.200 0.030 0.000 0.814 160 S HN 0.324 nan 8.310 nan 0.000 0.477 161 Q N 1.061 120.935 119.800 0.124 0.000 2.389 161 Q HA 0.157 4.498 4.340 0.002 0.000 0.204 161 Q C -0.402 175.721 176.000 0.206 0.000 0.944 161 Q CA 0.013 55.922 55.803 0.175 0.000 0.908 161 Q CB 0.010 28.902 28.738 0.258 0.000 1.002 161 Q HN 0.455 nan 8.270 nan 0.000 0.493 162 R N -0.306 120.296 120.500 0.171 0.000 3.125 162 R HA -0.202 4.139 4.340 0.002 0.000 0.258 162 R C -1.446 174.932 176.300 0.129 0.000 0.968 162 R CA 0.750 56.898 56.100 0.081 0.000 0.656 162 R CB -2.632 27.707 30.300 0.065 0.000 1.251 162 R HN 0.466 nan 8.270 nan 0.000 0.428 163 Y N -3.248 116.989 120.300 -0.104 0.000 2.644 163 Y HA 0.742 5.293 4.550 0.002 0.000 0.338 163 Y C -0.048 175.674 175.900 -0.297 0.000 1.119 163 Y CA -1.402 56.657 58.100 -0.068 0.000 1.060 163 Y CB 1.458 39.992 38.460 0.123 0.000 1.294 163 Y HN 0.082 nan 8.280 nan 0.000 0.472 167 I N 1.433 122.076 120.570 0.123 0.000 2.392 167 I HA 0.489 4.661 4.170 0.002 0.000 0.295 167 I C -0.043 176.100 176.117 0.043 0.000 0.985 167 I CA -0.709 60.632 61.300 0.068 0.000 1.221 167 I CB 1.180 39.211 38.000 0.050 0.000 1.366 167 I HN 0.359 nan 8.210 nan 0.000 0.467 168 V N 6.978 126.909 119.914 0.028 0.000 2.427 168 V HA 0.506 4.628 4.120 0.002 0.000 0.286 168 V C 0.182 176.275 176.094 -0.001 0.000 1.034 168 V CA -0.649 61.657 62.300 0.010 0.000 0.893 168 V CB 1.769 33.598 31.823 0.009 0.000 0.982 168 V HN 0.627 nan 8.190 nan 0.000 0.452 169 I N 1.116 121.678 120.570 -0.013 0.000 2.740 169 I HA 0.802 4.974 4.170 0.002 0.000 0.303 169 I C -0.321 175.774 176.117 -0.035 0.000 1.044 169 I CA -0.844 60.445 61.300 -0.018 0.000 1.064 169 I CB 2.125 40.114 38.000 -0.017 0.000 1.249 169 I HN 0.641 nan 8.210 nan 0.000 0.433 170 D N 2.703 123.083 120.400 -0.033 0.000 2.451 170 D HA 0.128 4.769 4.640 0.002 0.000 0.259 170 D C 0.643 176.846 176.300 -0.160 0.000 1.201 170 D CA -0.300 53.653 54.000 -0.078 0.000 1.028 170 D CB 0.598 41.380 40.800 -0.031 0.000 1.095 170 D HN 0.707 nan 8.370 nan 0.000 0.539 171 E N -1.293 118.701 120.200 -0.343 0.000 2.219 171 E HA -0.169 4.182 4.350 0.002 0.000 0.198 171 E C 0.966 177.273 176.600 -0.489 0.000 0.998 171 E CA 1.072 57.169 56.400 -0.507 0.000 0.818 171 E CB -0.265 28.907 29.700 -0.880 0.000 0.741 171 E HN 0.454 nan 8.360 nan 0.000 0.477 172 F N -1.241 118.703 119.950 -0.011 0.000 2.727 172 F HA 0.292 4.821 4.527 0.003 0.000 0.302 172 F C 1.611 177.402 175.800 -0.014 0.000 1.097 172 F CA 0.483 58.477 58.000 -0.010 0.000 1.330 172 F CB 0.744 39.738 39.000 -0.009 0.000 1.084 172 F HN 0.026 nan 8.300 nan 0.000 0.578 173 G N -0.144 108.708 108.800 0.086 0.000 2.194 173 G HA2 -0.194 3.767 3.960 0.002 0.000 0.236 173 G HA3 -0.194 3.767 3.960 0.002 0.000 0.236 173 G C 0.769 175.687 174.900 0.029 0.000 0.987 173 G CA -0.300 44.828 45.100 0.047 0.000 0.635 173 G HN 0.739 nan 8.290 nan 0.000 0.520 174 G N -0.236 108.599 108.800 0.059 0.000 2.442 174 G HA2 0.556 4.517 3.960 0.002 0.000 0.249 174 G HA3 0.556 4.517 3.960 0.002 0.000 0.249 174 G C 0.330 175.230 174.900 -0.001 0.000 1.263 174 G CA 0.264 45.376 45.100 0.020 0.000 0.846 174 G HN 0.935 nan 8.290 nan 0.000 0.555 175 V N 2.112 122.010 119.914 -0.026 0.000 2.479 175 V HA 0.065 4.187 4.120 0.002 0.000 0.281 175 V C 1.051 177.143 176.094 -0.003 0.000 1.031 175 V CA 0.343 62.633 62.300 -0.017 0.000 1.038 175 V CB 1.161 32.968 31.823 -0.027 0.000 0.981 175 V HN 0.841 nan 8.190 nan 0.000 0.478 176 S N 2.837 118.538 115.700 0.003 0.000 2.497 176 S HA 0.474 4.945 4.470 0.002 0.000 0.221 176 S C 0.737 175.341 174.600 0.007 0.000 1.037 176 S CA 0.508 58.712 58.200 0.007 0.000 0.920 176 S CB 0.750 63.953 63.200 0.004 0.000 0.800 176 S HN 1.110 nan 8.310 nan 0.000 0.505 177 G N 0.856 109.661 108.800 0.008 0.000 2.336 177 G HA2 0.433 4.395 3.960 0.002 0.000 0.286 177 G HA3 0.433 4.395 3.960 0.002 0.000 0.286 177 G C -2.315 172.594 174.900 0.015 0.000 1.269 177 G CA -0.583 44.523 45.100 0.009 0.000 0.873 177 G HN 0.412 nan 8.290 nan 0.000 0.494 178 L N -1.855 119.375 121.223 0.012 0.000 2.333 178 L HA 0.999 5.340 4.340 0.002 0.000 0.263 178 L C -0.529 176.362 176.870 0.035 0.000 1.014 178 L CA -1.383 53.473 54.840 0.027 0.000 0.820 178 L CB 1.798 43.859 42.059 0.004 0.000 1.352 178 L HN 1.077 nan 8.230 nan 0.000 0.421 179 V N -0.127 119.839 119.914 0.086 0.000 3.007 179 V HA 0.828 4.949 4.120 0.002 0.000 0.311 179 V C -0.855 175.331 176.094 0.154 0.000 1.120 179 V CA 0.186 62.553 62.300 0.112 0.000 0.980 179 V CB 2.558 34.460 31.823 0.132 0.000 1.033 179 V HN 1.114 nan 8.190 nan 0.000 0.429 180 T N 3.860 118.451 114.554 0.062 0.000 2.896 180 T HA 0.430 4.782 4.350 0.002 0.000 0.297 180 T C 1.092 175.662 174.700 -0.216 0.000 1.108 180 T CA 0.043 62.067 62.100 -0.126 0.000 1.004 180 T CB 1.456 70.246 68.868 -0.130 0.000 1.159 180 T HN 0.739 nan 8.240 nan 0.000 0.499 181 I N 0.522 120.739 120.570 -0.587 0.000 2.335 181 I HA -0.070 4.102 4.170 0.002 0.000 0.251 181 I C 1.714 177.744 176.117 -0.146 0.000 1.129 181 I CA 1.494 62.560 61.300 -0.390 0.000 1.402 181 I CB -0.342 37.375 38.000 -0.471 0.000 1.069 181 I HN 0.494 nan 8.210 nan 0.000 0.424 182 E N 1.596 121.718 120.200 -0.130 0.000 2.150 182 E HA -0.161 4.190 4.350 0.002 0.000 0.193 182 E C 1.747 178.325 176.600 -0.037 0.000 0.985 182 E CA 1.221 57.581 56.400 -0.068 0.000 0.814 182 E CB -0.281 29.381 29.700 -0.062 0.000 0.752 182 E HN 0.543 nan 8.360 nan 0.000 0.466 183 D N 0.166 120.547 120.400 -0.031 0.000 2.178 183 D HA -0.091 4.551 4.640 0.002 0.000 0.202 183 D C 1.890 178.196 176.300 0.010 0.000 0.974 183 D CA 0.744 54.741 54.000 -0.005 0.000 0.841 183 D CB -0.021 40.783 40.800 0.006 0.000 0.953 183 D HN 0.235 nan 8.370 nan 0.000 0.478 184 I N 0.396 120.978 120.570 0.021 0.000 2.252 184 I HA -0.219 3.953 4.170 0.002 0.000 0.245 184 I C 2.329 178.454 176.117 0.014 0.000 1.102 184 I CA 0.380 61.700 61.300 0.033 0.000 1.385 184 I CB -0.057 37.984 38.000 0.068 0.000 1.064 184 I HN -0.004 nan 8.210 nan 0.000 0.414 185 L N 1.183 122.406 121.223 0.000 0.000 2.046 185 L HA -0.229 4.112 4.340 0.002 0.000 0.208 185 L C 2.372 179.241 176.870 -0.002 0.000 1.077 185 L CA 1.962 56.800 54.840 -0.004 0.000 0.747 185 L CB -0.676 41.376 42.059 -0.013 0.000 0.896 185 L HN 0.130 nan 8.230 nan 0.000 0.432 186 E N -0.709 119.489 120.200 -0.003 0.000 2.110 186 E HA -0.244 4.107 4.350 0.002 0.000 0.193 186 E C 2.054 178.655 176.600 0.002 0.000 0.988 186 E CA 1.432 57.831 56.400 -0.001 0.000 0.804 186 E CB -0.471 29.228 29.700 -0.002 0.000 0.745 186 E HN 0.434 nan 8.360 nan 0.000 0.458 187 L N 0.132 121.358 121.223 0.004 0.000 2.056 187 L HA -0.048 4.293 4.340 0.002 0.000 0.207 187 L C 2.044 178.917 176.870 0.004 0.000 1.078 187 L CA 1.550 56.393 54.840 0.005 0.000 0.749 187 L CB -0.395 41.669 42.059 0.009 0.000 0.901 187 L HN 0.238 nan 8.230 nan 0.000 0.433 188 I N -1.531 119.042 120.570 0.004 0.000 2.179 188 I HA -0.281 3.890 4.170 0.002 0.000 0.242 188 I C 2.313 178.431 176.117 0.001 0.000 1.088 188 I CA 1.329 62.630 61.300 0.003 0.000 1.357 188 I CB -0.350 37.652 38.000 0.003 0.000 1.051 188 I HN 0.083 nan 8.210 nan 0.000 0.409 189 V N 1.057 120.971 119.914 0.001 0.000 2.332 189 V HA -0.246 3.875 4.120 0.002 0.000 0.248 189 V C 2.621 178.715 176.094 0.000 0.000 1.055 189 V CA 2.151 64.451 62.300 -0.000 0.000 1.038 189 V CB -1.638 30.185 31.823 -0.001 0.000 0.651 189 V HN 0.600 nan 8.190 nan 0.000 0.450 190 G N -0.371 108.429 108.800 0.001 0.000 2.485 190 G HA2 -0.193 3.769 3.960 0.002 0.000 0.221 190 G HA3 -0.193 3.769 3.960 0.002 0.000 0.221 190 G C 0.741 175.641 174.900 0.001 0.000 1.115 190 G CA 0.659 45.759 45.100 0.001 0.000 0.751 190 G HN 0.596 nan 8.290 nan 0.000 0.567 191 E N 0.000 120.200 120.200 0.001 0.000 2.725 191 E HA 0.000 4.351 4.350 0.002 0.000 0.291 191 E CA 0.000 56.400 56.400 0.000 0.000 0.976 191 E CB 0.000 29.700 29.700 0.001 0.000 0.812 191 E HN 0.000 nan 8.360 nan 0.000 0.440