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 1g73_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVPIAQKSEP HSLSSEALMR RAVSLVTDST STDLSQTTYA LIEAITEYTK DATA SEQUENCE AVYTLTSLYR QYTSLLGKMN SEEEDEVWQV IIGARAEMTS KHQEYLKLET DATA SEQUENCE TWMTAVGLSE MAAEAAYQTG ADQASITARN HIQLVKLQVE EVHQLSRKAE DATA SEQUENCE TKLAEAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 V N 2.110 122.025 119.914 0.002 0.000 2.876 2 V HA 0.700 4.819 4.120 -0.002 0.000 0.312 2 V C -1.981 174.115 176.094 0.003 0.000 1.085 2 V CA -1.185 61.116 62.300 0.002 0.000 0.945 2 V CB 1.964 33.788 31.823 0.002 0.000 1.017 2 V HN 1.013 nan 8.190 nan 0.000 0.428 3 P HA 0.278 nan 4.420 nan 0.000 0.268 3 P C -0.655 176.647 177.300 0.004 0.000 1.208 3 P CA -0.071 63.031 63.100 0.004 0.000 0.777 3 P CB 0.581 32.283 31.700 0.004 0.000 0.875 4 I N 1.325 121.898 120.570 0.005 0.000 2.396 4 I HA 0.080 4.249 4.170 -0.002 0.000 0.289 4 I C 1.665 177.785 176.117 0.006 0.000 1.056 4 I CA -0.359 60.944 61.300 0.005 0.000 1.365 4 I CB 1.141 39.144 38.000 0.004 0.000 1.407 4 I HN 0.445 nan 8.210 nan 0.000 0.509 5 A N 5.510 128.333 122.820 0.004 0.000 1.933 5 A HA -0.156 4.162 4.320 -0.002 0.000 0.218 5 A C 1.316 178.903 177.584 0.005 0.000 1.175 5 A CA 0.887 52.927 52.037 0.005 0.000 0.628 5 A CB -0.420 18.582 19.000 0.003 0.000 0.814 5 A HN 0.787 nan 8.150 nan 0.000 0.444 6 Q N 0.455 120.257 119.800 0.003 0.000 2.477 6 Q HA -0.047 4.292 4.340 -0.002 0.000 0.276 6 Q C -0.183 175.819 176.000 0.003 0.000 1.317 6 Q CA 0.222 56.026 55.803 0.001 0.000 0.963 6 Q CB -0.009 28.728 28.738 -0.002 0.000 1.451 6 Q HN 0.165 nan 8.270 nan 0.000 0.492 7 K N 1.678 122.082 120.400 0.006 0.000 2.805 7 K HA 0.076 4.395 4.320 -0.002 0.000 0.227 7 K C 0.332 176.934 176.600 0.002 0.000 1.207 7 K CA -0.073 56.222 56.287 0.013 0.000 1.153 7 K CB 0.273 32.787 32.500 0.024 0.000 1.688 7 K HN 0.444 nan 8.250 nan 0.000 0.467 8 S N -0.594 115.098 115.700 -0.012 0.000 2.562 8 S HA 0.063 4.531 4.470 -0.002 0.000 0.221 8 S C 0.286 174.859 174.600 -0.045 0.000 0.975 8 S CA -0.095 58.092 58.200 -0.022 0.000 0.918 8 S CB 0.089 63.276 63.200 -0.022 0.000 0.772 8 S HN 0.258 nan 8.310 nan 0.000 0.531 9 E N 3.031 123.187 120.200 -0.072 0.000 2.129 9 E HA 0.288 4.637 4.350 -0.002 0.000 0.283 9 E C -1.718 174.801 176.600 -0.135 0.000 1.080 9 E CA -2.168 54.135 56.400 -0.161 0.000 0.867 9 E CB 0.770 30.288 29.700 -0.305 0.000 1.056 9 E HN 0.146 nan 8.360 nan 0.000 0.404 10 P HA -0.173 nan 4.420 nan 0.000 0.216 10 P C -0.372 176.958 177.300 0.050 0.000 1.150 10 P CA 0.903 63.989 63.100 -0.023 0.000 0.837 10 P CB 0.189 31.876 31.700 -0.023 0.000 0.786 11 H N -1.215 117.850 119.070 -0.007 0.000 2.791 11 H HA -0.093 4.461 4.556 -0.003 0.000 0.302 11 H C -0.488 174.835 175.328 -0.009 0.000 1.198 11 H CA 0.897 56.940 56.048 -0.009 0.000 1.145 11 H CB -2.026 27.730 29.762 -0.010 0.000 1.385 11 H HN 0.281 nan 8.280 nan 0.000 0.409 12 S N -0.201 115.549 115.700 0.084 0.000 2.222 12 S HA 0.468 4.936 4.470 -0.002 0.000 0.173 12 S C 0.474 175.094 174.600 0.034 0.000 1.466 12 S CA -0.808 57.423 58.200 0.051 0.000 1.184 12 S CB 0.861 64.079 63.200 0.030 0.000 1.168 12 S HN 0.267 nan 8.310 nan 0.000 0.475 13 L N 1.929 123.177 121.223 0.041 0.000 2.380 13 L HA 0.213 4.552 4.340 -0.002 0.000 0.273 13 L C 1.429 178.309 176.870 0.017 0.000 1.138 13 L CA -0.333 54.523 54.840 0.026 0.000 0.832 13 L CB 0.986 43.063 42.059 0.031 0.000 1.124 13 L HN 0.536 nan 8.230 nan 0.000 0.454 14 S N 0.564 116.270 115.700 0.011 0.000 2.374 14 S HA -0.209 4.260 4.470 -0.002 0.000 0.227 14 S C 1.883 176.487 174.600 0.007 0.000 1.037 14 S CA 1.746 59.951 58.200 0.008 0.000 1.024 14 S CB -0.197 63.006 63.200 0.005 0.000 0.861 14 S HN 0.899 nan 8.310 nan 0.000 0.456 15 S N 1.085 116.789 115.700 0.006 0.000 2.481 15 S HA -0.012 4.456 4.470 -0.002 0.000 0.231 15 S C 1.655 176.257 174.600 0.004 0.000 0.996 15 S CA 0.937 59.140 58.200 0.004 0.000 0.942 15 S CB -0.186 63.016 63.200 0.004 0.000 0.768 15 S HN 0.633 nan 8.310 nan 0.000 0.520 16 E N 1.427 121.631 120.200 0.007 0.000 2.060 16 E HA 0.092 4.440 4.350 -0.002 0.000 0.189 16 E C 2.171 178.772 176.600 0.001 0.000 0.974 16 E CA 0.745 57.147 56.400 0.004 0.000 0.808 16 E CB -0.484 29.223 29.700 0.012 0.000 0.768 16 E HN 0.614 nan 8.360 nan 0.000 0.453 17 A N 1.110 123.933 122.820 0.006 0.000 1.902 17 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 17 A C 2.140 179.726 177.584 0.002 0.000 1.181 17 A CA 1.298 53.337 52.037 0.004 0.000 0.623 17 A CB -0.671 18.333 19.000 0.007 0.000 0.818 17 A HN 0.390 nan 8.150 nan 0.000 0.443 18 L N -1.187 120.037 121.223 0.002 0.000 2.027 18 L HA -0.116 4.223 4.340 -0.002 0.000 0.206 18 L C 2.478 179.347 176.870 -0.000 0.000 1.074 18 L CA 2.612 57.453 54.840 0.001 0.000 0.745 18 L CB -0.501 41.559 42.059 0.001 0.000 0.898 18 L HN 0.466 nan 8.230 nan 0.000 0.433 19 M N -0.558 119.041 119.600 -0.001 0.000 2.108 19 M HA -0.221 4.257 4.480 -0.002 0.000 0.261 19 M C 2.355 178.652 176.300 -0.004 0.000 1.066 19 M CA 1.762 57.060 55.300 -0.003 0.000 1.107 19 M CB -0.383 32.213 32.600 -0.006 0.000 1.356 19 M HN 0.143 nan 8.290 nan 0.000 0.406 20 R N -0.804 119.693 120.500 -0.005 0.000 2.091 20 R HA -0.125 4.213 4.340 -0.002 0.000 0.238 20 R C 2.245 178.544 176.300 -0.002 0.000 1.136 20 R CA 1.346 57.442 56.100 -0.006 0.000 0.959 20 R CB -0.326 29.970 30.300 -0.007 0.000 0.856 20 R HN 0.320 nan 8.270 nan 0.000 0.437 21 R N 0.320 120.819 120.500 -0.001 0.000 2.066 21 R HA -0.016 4.322 4.340 -0.002 0.000 0.232 21 R C 2.162 178.464 176.300 0.002 0.000 1.131 21 R CA 1.518 57.619 56.100 0.001 0.000 0.955 21 R CB -1.029 29.272 30.300 0.001 0.000 0.851 21 R HN 0.240 nan 8.270 nan 0.000 0.432 22 A N 0.534 123.355 122.820 0.001 0.000 1.883 22 A HA -0.143 4.175 4.320 -0.002 0.000 0.217 22 A C 2.482 180.068 177.584 0.003 0.000 1.186 22 A CA 1.953 53.992 52.037 0.002 0.000 0.624 22 A CB -0.790 18.210 19.000 0.001 0.000 0.822 22 A HN 0.108 nan 8.150 nan 0.000 0.444 23 V N -0.431 119.485 119.914 0.003 0.000 2.332 23 V HA -0.231 3.888 4.120 -0.002 0.000 0.248 23 V C 2.821 178.920 176.094 0.009 0.000 1.055 23 V CA 2.377 64.681 62.300 0.007 0.000 1.038 23 V CB -0.845 30.982 31.823 0.006 0.000 0.651 23 V HN 0.675 nan 8.190 nan 0.000 0.450 24 S N -0.387 115.317 115.700 0.007 0.000 2.356 24 S HA -0.141 4.327 4.470 -0.002 0.000 0.223 24 S C 1.921 176.526 174.600 0.009 0.000 1.032 24 S CA 1.736 59.940 58.200 0.008 0.000 1.005 24 S CB -0.320 62.883 63.200 0.005 0.000 0.867 24 S HN 0.503 nan 8.310 nan 0.000 0.449 25 L N 0.928 122.155 121.223 0.007 0.000 2.093 25 L HA -0.024 4.314 4.340 -0.002 0.000 0.208 25 L C 2.356 179.231 176.870 0.009 0.000 1.085 25 L CA 0.798 55.643 54.840 0.007 0.000 0.755 25 L CB -0.426 41.636 42.059 0.005 0.000 0.904 25 L HN 0.227 nan 8.230 nan 0.000 0.435 26 V N -0.500 119.419 119.914 0.008 0.000 2.719 26 V HA -0.175 3.944 4.120 -0.002 0.000 0.252 26 V C 2.624 178.726 176.094 0.013 0.000 1.065 26 V CA 1.896 64.201 62.300 0.008 0.000 1.086 26 V CB -0.636 31.190 31.823 0.004 0.000 0.700 26 V HN 0.651 nan 8.190 nan 0.000 0.467 27 T N -2.244 112.320 114.554 0.017 0.000 2.812 27 T HA -0.170 4.178 4.350 -0.002 0.000 0.264 27 T C 1.546 176.265 174.700 0.031 0.000 1.042 27 T CA 1.400 63.515 62.100 0.025 0.000 1.140 27 T CB -0.346 68.538 68.868 0.026 0.000 0.870 27 T HN 0.360 nan 8.240 nan 0.000 0.445 28 D N 1.270 121.685 120.400 0.024 0.000 2.097 28 D HA -0.050 4.589 4.640 -0.002 0.000 0.197 28 D C 2.427 178.744 176.300 0.029 0.000 0.984 28 D CA 1.406 55.420 54.000 0.024 0.000 0.826 28 D CB -0.672 40.137 40.800 0.015 0.000 0.973 28 D HN 0.446 nan 8.370 nan 0.000 0.460 29 S N -0.033 115.681 115.700 0.023 0.000 2.348 29 S HA -0.157 4.312 4.470 -0.002 0.000 0.221 29 S C 2.090 176.707 174.600 0.028 0.000 1.033 29 S CA 2.446 60.659 58.200 0.022 0.000 1.010 29 S CB -0.533 62.675 63.200 0.014 0.000 0.891 29 S HN 0.434 nan 8.310 nan 0.000 0.442 30 T N -0.909 113.659 114.554 0.024 0.000 2.915 30 T HA -0.023 4.325 4.350 -0.002 0.000 0.269 30 T C 2.008 176.736 174.700 0.047 0.000 1.071 30 T CA 1.560 63.670 62.100 0.017 0.000 1.132 30 T CB -0.774 68.092 68.868 -0.003 0.000 0.878 30 T HN 0.336 nan 8.240 nan 0.000 0.479 31 S N 1.000 116.751 115.700 0.084 0.000 2.356 31 S HA -0.140 4.328 4.470 -0.002 0.000 0.223 31 S C 2.206 176.918 174.600 0.187 0.000 1.032 31 S CA 1.859 60.163 58.200 0.173 0.000 1.005 31 S CB -1.107 62.167 63.200 0.124 0.000 0.867 31 S HN 0.658 nan 8.310 nan 0.000 0.449 32 T N 1.882 116.498 114.554 0.103 0.000 2.674 32 T HA -0.086 4.263 4.350 -0.002 0.000 0.265 32 T C 1.425 176.181 174.700 0.094 0.000 1.039 32 T CA 1.589 63.740 62.100 0.085 0.000 1.150 32 T CB -0.674 68.223 68.868 0.047 0.000 0.864 32 T HN 0.413 nan 8.240 nan 0.000 0.427 33 D N 0.784 121.227 120.400 0.071 0.000 2.178 33 D HA -0.037 4.602 4.640 -0.002 0.000 0.201 33 D C 1.947 178.298 176.300 0.085 0.000 0.980 33 D CA 0.472 54.512 54.000 0.067 0.000 0.842 33 D CB -0.331 40.491 40.800 0.037 0.000 0.948 33 D HN 0.172 nan 8.370 nan 0.000 0.472 34 L N 0.450 121.714 121.223 0.069 0.000 2.072 34 L HA -0.056 4.282 4.340 -0.002 0.000 0.205 34 L C 2.174 179.128 176.870 0.141 0.000 1.079 34 L CA 1.424 56.281 54.840 0.027 0.000 0.752 34 L CB -0.541 41.423 42.059 -0.158 0.000 0.906 34 L HN -0.166 nan 8.230 nan 0.000 0.436 35 S N -0.600 115.236 115.700 0.226 0.000 2.348 35 S HA -0.248 4.221 4.470 -0.002 0.000 0.221 35 S C 1.818 176.550 174.600 0.219 0.000 1.033 35 S CA 1.472 59.843 58.200 0.285 0.000 1.010 35 S CB -0.438 62.918 63.200 0.260 0.000 0.891 35 S HN 0.611 nan 8.310 nan 0.000 0.442 36 Q N 1.000 120.898 119.800 0.164 0.000 2.084 36 Q HA -0.169 4.170 4.340 -0.002 0.000 0.202 36 Q C 2.072 178.190 176.000 0.197 0.000 0.978 36 Q CA 2.133 58.021 55.803 0.141 0.000 0.844 36 Q CB -0.578 28.212 28.738 0.085 0.000 0.898 36 Q HN 0.715 nan 8.270 nan 0.000 0.426 37 T N -2.353 112.331 114.554 0.218 0.000 2.985 37 T HA -0.011 4.338 4.350 -0.002 0.000 0.266 37 T C 1.876 176.736 174.700 0.267 0.000 1.076 37 T CA 1.329 63.584 62.100 0.260 0.000 1.135 37 T CB -0.455 68.600 68.868 0.311 0.000 0.890 37 T HN 0.185 nan 8.240 nan 0.000 0.480 38 T N 1.038 115.775 114.554 0.305 0.000 2.708 38 T HA -0.060 4.289 4.350 -0.002 0.000 0.266 38 T C 1.449 176.141 174.700 -0.014 0.000 1.037 38 T CA 1.452 63.593 62.100 0.069 0.000 1.146 38 T CB -0.633 68.361 68.868 0.210 0.000 0.865 38 T HN 0.511 nan 8.240 nan 0.000 0.435 39 Y N 2.250 122.552 120.300 0.003 0.000 2.070 39 Y HA -0.136 4.412 4.550 -0.003 0.000 0.280 39 Y C 2.597 178.474 175.900 -0.039 0.000 1.148 39 Y CA 1.280 59.371 58.100 -0.015 0.000 1.125 39 Y CB -0.873 37.598 38.460 0.018 0.000 0.975 39 Y HN 0.174 nan 8.280 nan 0.000 0.492 40 A N -0.034 122.911 122.820 0.208 0.000 1.948 40 A HA -0.225 4.093 4.320 -0.002 0.000 0.220 40 A C 2.204 179.754 177.584 -0.057 0.000 1.177 40 A CA 1.976 54.075 52.037 0.103 0.000 0.636 40 A CB -1.228 17.861 19.000 0.148 0.000 0.815 40 A HN 0.592 nan 8.150 nan 0.000 0.449 41 L N -0.437 120.719 121.223 -0.112 0.000 2.131 41 L HA 0.028 4.366 4.340 -0.002 0.000 0.206 41 L C 2.193 178.868 176.870 -0.325 0.000 1.087 41 L CA 1.431 56.142 54.840 -0.215 0.000 0.767 41 L CB -0.330 41.523 42.059 -0.344 0.000 0.917 41 L HN 0.416 nan 8.230 nan 0.000 0.441 42 I N -0.319 120.042 120.570 -0.348 0.000 2.179 42 I HA -0.295 3.873 4.170 -0.002 0.000 0.242 42 I C 2.528 178.451 176.117 -0.324 0.000 1.088 42 I CA 1.713 62.806 61.300 -0.346 0.000 1.357 42 I CB -0.405 37.407 38.000 -0.314 0.000 1.051 42 I HN 0.438 nan 8.210 nan 0.000 0.409 43 E N 1.466 121.448 120.200 -0.364 0.000 2.085 43 E HA -0.280 4.068 4.350 -0.002 0.000 0.194 43 E C 2.233 178.719 176.600 -0.190 0.000 0.994 43 E CA 1.532 57.752 56.400 -0.301 0.000 0.801 43 E CB -0.042 29.448 29.700 -0.350 0.000 0.743 43 E HN 0.491 nan 8.360 nan 0.000 0.453 44 A N 1.051 123.770 122.820 -0.167 0.000 1.902 44 A HA -0.137 4.181 4.320 -0.002 0.000 0.217 44 A C 2.175 179.662 177.584 -0.163 0.000 1.181 44 A CA 1.323 53.300 52.037 -0.101 0.000 0.623 44 A CB -0.535 18.441 19.000 -0.039 0.000 0.818 44 A HN 0.356 nan 8.150 nan 0.000 0.443 45 I N -0.614 119.740 120.570 -0.360 0.000 2.315 45 I HA -0.184 3.984 4.170 -0.002 0.000 0.248 45 I C 2.510 178.509 176.117 -0.197 0.000 1.117 45 I CA 1.570 62.587 61.300 -0.472 0.000 1.404 45 I CB -0.670 36.960 38.000 -0.616 0.000 1.071 45 I HN 0.242 nan 8.210 nan 0.000 0.419 46 T N 0.452 114.892 114.554 -0.190 0.000 2.708 46 T HA -0.191 4.158 4.350 -0.002 0.000 0.266 46 T C 1.727 176.345 174.700 -0.136 0.000 1.037 46 T CA 1.490 63.503 62.100 -0.146 0.000 1.146 46 T CB -0.278 68.505 68.868 -0.142 0.000 0.865 46 T HN 0.420 nan 8.240 nan 0.000 0.435 47 E N -0.106 120.028 120.200 -0.110 0.000 2.150 47 E HA -0.130 4.218 4.350 -0.002 0.000 0.193 47 E C 1.934 178.472 176.600 -0.103 0.000 0.985 47 E CA 0.905 57.244 56.400 -0.101 0.000 0.814 47 E CB -0.235 29.432 29.700 -0.055 0.000 0.752 47 E HN 0.609 nan 8.360 nan 0.000 0.466 48 Y N 1.792 121.999 120.300 -0.154 0.000 2.200 48 Y HA -0.199 4.349 4.550 -0.002 0.000 0.290 48 Y C 2.292 178.059 175.900 -0.221 0.000 1.137 48 Y CA 1.810 59.827 58.100 -0.138 0.000 1.163 48 Y CB -0.535 37.906 38.460 -0.032 0.000 0.988 48 Y HN -0.129 nan 8.280 nan 0.000 0.518 49 T N 1.106 115.414 114.554 -0.409 0.000 2.759 49 T HA -0.239 4.110 4.350 -0.002 0.000 0.269 49 T C 1.851 176.112 174.700 -0.731 0.000 1.042 49 T CA 1.871 63.670 62.100 -0.502 0.000 1.140 49 T CB -0.313 68.423 68.868 -0.220 0.000 0.864 49 T HN 0.393 nan 8.240 nan 0.000 0.455 50 K N 1.253 121.206 120.400 -0.745 0.000 2.057 50 K HA -0.049 4.269 4.320 -0.002 0.000 0.207 50 K C 2.472 178.454 176.600 -1.029 0.000 1.049 50 K CA 1.329 56.874 56.287 -1.237 0.000 0.931 50 K CB -0.344 31.824 32.500 -0.552 0.000 0.714 50 K HN 0.280 nan 8.250 nan 0.000 0.440 51 A N 0.668 123.120 122.820 -0.614 0.000 1.972 51 A HA -0.073 4.245 4.320 -0.002 0.000 0.219 51 A C 2.190 179.485 177.584 -0.482 0.000 1.169 51 A CA 1.545 53.315 52.037 -0.444 0.000 0.635 51 A CB -0.454 18.368 19.000 -0.298 0.000 0.810 51 A HN 0.189 nan 8.150 nan 0.000 0.446 52 V N -0.498 119.038 119.914 -0.629 0.000 2.323 52 V HA -0.283 3.836 4.120 -0.002 0.000 0.244 52 V C 2.497 178.418 176.094 -0.288 0.000 1.041 52 V CA 1.854 63.860 62.300 -0.491 0.000 1.025 52 V CB -1.400 30.076 31.823 -0.578 0.000 0.656 52 V HN 0.866 nan 8.190 nan 0.000 0.451 53 Y N -0.541 119.620 120.300 -0.233 0.000 2.457 53 Y HA -0.039 4.509 4.550 -0.002 0.000 0.292 53 Y C 2.389 178.196 175.900 -0.154 0.000 1.125 53 Y CA 1.024 59.024 58.100 -0.166 0.000 1.254 53 Y CB -0.995 37.384 38.460 -0.135 0.000 1.012 53 Y HN 0.069 nan 8.280 nan 0.000 0.555 54 T N 1.666 116.234 114.554 0.023 0.000 2.812 54 T HA -0.124 4.225 4.350 -0.002 0.000 0.264 54 T C 1.712 176.346 174.700 -0.111 0.000 1.042 54 T CA 1.326 63.438 62.100 0.020 0.000 1.140 54 T CB -0.380 68.427 68.868 -0.101 0.000 0.870 54 T HN 0.320 nan 8.240 nan 0.000 0.445 55 L N 1.218 122.303 121.223 -0.230 0.000 2.046 55 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 55 L C 2.432 179.040 176.870 -0.436 0.000 1.077 55 L CA 1.845 56.446 54.840 -0.399 0.000 0.747 55 L CB -1.281 40.504 42.059 -0.457 0.000 0.896 55 L HN 0.181 nan 8.230 nan 0.000 0.432 56 T N -0.621 113.799 114.554 -0.223 0.000 2.622 56 T HA -0.208 4.141 4.350 -0.002 0.000 0.266 56 T C 2.046 176.737 174.700 -0.016 0.000 1.047 56 T CA 2.051 64.101 62.100 -0.082 0.000 1.159 56 T CB -0.610 68.254 68.868 -0.006 0.000 0.863 56 T HN 0.682 nan 8.240 nan 0.000 0.422 57 S N 1.574 117.270 115.700 -0.007 0.000 2.383 57 S HA -0.090 4.379 4.470 -0.002 0.000 0.229 57 S C 2.035 176.651 174.600 0.027 0.000 1.030 57 S CA 0.804 59.014 58.200 0.017 0.000 1.002 57 S CB -0.729 62.479 63.200 0.013 0.000 0.829 57 S HN 0.173 nan 8.310 nan 0.000 0.467 58 L N 0.687 121.890 121.223 -0.033 0.000 2.046 58 L HA 0.050 4.388 4.340 -0.002 0.000 0.208 58 L C 2.443 179.386 176.870 0.122 0.000 1.077 58 L CA 1.613 56.445 54.840 -0.014 0.000 0.747 58 L CB -1.175 40.794 42.059 -0.151 0.000 0.896 58 L HN 0.421 nan 8.230 nan 0.000 0.432 59 Y N -0.765 119.536 120.300 0.002 0.000 2.114 59 Y HA -0.281 4.267 4.550 -0.002 0.000 0.284 59 Y C 2.770 178.727 175.900 0.096 0.000 1.143 59 Y CA 0.732 58.837 58.100 0.008 0.000 1.135 59 Y CB -0.108 38.331 38.460 -0.035 0.000 0.980 59 Y HN 0.111 nan 8.280 nan 0.000 0.499 60 R N 0.212 120.856 120.500 0.240 0.000 2.096 60 R HA -0.280 4.059 4.340 -0.002 0.000 0.240 60 R C 2.298 178.695 176.300 0.162 0.000 1.139 60 R CA 1.950 58.149 56.100 0.164 0.000 0.952 60 R CB -0.503 29.858 30.300 0.103 0.000 0.854 60 R HN 0.471 nan 8.270 nan 0.000 0.436 61 Q N -0.173 119.721 119.800 0.157 0.000 2.124 61 Q HA -0.228 4.110 4.340 -0.002 0.000 0.202 61 Q C 1.855 177.963 176.000 0.180 0.000 0.977 61 Q CA 1.572 57.455 55.803 0.134 0.000 0.850 61 Q CB -0.119 28.684 28.738 0.108 0.000 0.901 61 Q HN 0.467 nan 8.270 nan 0.000 0.429 62 Y N 0.525 120.894 120.300 0.116 0.000 2.200 62 Y HA -0.173 4.375 4.550 -0.002 0.000 0.290 62 Y C 2.131 178.094 175.900 0.104 0.000 1.137 62 Y CA 1.968 60.150 58.100 0.136 0.000 1.163 62 Y CB -0.143 38.448 38.460 0.217 0.000 0.988 62 Y HN 0.089 nan 8.280 nan 0.000 0.518 63 T N -0.755 114.030 114.554 0.385 0.000 2.962 63 T HA -0.132 4.217 4.350 -0.002 0.000 0.270 63 T C 1.931 176.697 174.700 0.111 0.000 1.088 63 T CA 1.408 63.652 62.100 0.240 0.000 1.127 63 T CB -0.217 68.760 68.868 0.181 0.000 0.883 63 T HN 0.288 nan 8.240 nan 0.000 0.493 64 S N 1.141 116.897 115.700 0.092 0.000 2.395 64 S HA 0.204 4.673 4.470 -0.002 0.000 0.225 64 S C 1.627 176.234 174.600 0.011 0.000 1.027 64 S CA 0.481 58.708 58.200 0.046 0.000 0.965 64 S CB -0.173 63.054 63.200 0.046 0.000 0.812 64 S HN 0.398 nan 8.310 nan 0.000 0.482 65 L N 1.788 123.005 121.223 -0.011 0.000 2.645 65 L HA 0.218 4.557 4.340 -0.002 0.000 0.235 65 L C -0.068 176.732 176.870 -0.118 0.000 1.150 65 L CA -0.035 54.767 54.840 -0.064 0.000 0.911 65 L CB -0.478 41.531 42.059 -0.084 0.000 1.077 65 L HN 0.200 nan 8.230 nan 0.000 0.438 66 L N 0.748 121.918 121.223 -0.089 0.000 2.477 66 L HA 0.111 4.449 4.340 -0.002 0.000 0.272 66 L C 1.369 178.200 176.870 -0.064 0.000 1.157 66 L CA 0.781 55.564 54.840 -0.095 0.000 0.889 66 L CB 0.479 42.528 42.059 -0.017 0.000 1.158 66 L HN 0.430 nan 8.230 nan 0.000 0.473 67 G N 2.767 111.521 108.800 -0.077 0.000 3.586 67 G HA2 -0.387 3.571 3.960 -0.002 0.000 0.212 67 G HA3 -0.387 3.571 3.960 -0.002 0.000 0.212 67 G C 1.135 176.004 174.900 -0.052 0.000 1.411 67 G CA 0.399 45.468 45.100 -0.052 0.000 0.898 67 G HN 0.648 nan 8.290 nan 0.000 0.575 68 K N 1.319 121.690 120.400 -0.049 0.000 2.107 68 K HA -0.116 4.203 4.320 -0.002 0.000 0.211 68 K C 1.851 178.422 176.600 -0.048 0.000 1.049 68 K CA 2.038 58.301 56.287 -0.041 0.000 0.927 68 K CB -0.334 32.144 32.500 -0.036 0.000 0.714 68 K HN 0.702 nan 8.250 nan 0.000 0.452 69 M N -0.198 119.358 119.600 -0.072 0.000 2.359 69 M HA 0.338 4.817 4.480 -0.002 0.000 0.322 69 M C -0.727 175.532 176.300 -0.068 0.000 1.166 69 M CA -0.596 54.661 55.300 -0.072 0.000 1.067 69 M CB 1.495 34.032 32.600 -0.104 0.000 1.523 69 M HN -0.142 nan 8.290 nan 0.000 0.467 70 N N 0.304 118.976 118.700 -0.048 0.000 2.371 70 N HA 0.392 5.130 4.740 -0.002 0.000 0.280 70 N C -0.974 174.520 175.510 -0.026 0.000 1.084 70 N CA 0.382 53.409 53.050 -0.040 0.000 0.892 70 N CB 2.071 40.539 38.487 -0.030 0.000 1.653 70 N HN 1.017 nan 8.380 nan 0.000 0.480 71 S N 1.084 116.769 115.700 -0.026 0.000 4.138 71 S HA -0.304 4.165 4.470 -0.002 0.000 0.574 71 S C 1.434 176.035 174.600 0.001 0.000 1.895 71 S CA 1.601 59.793 58.200 -0.014 0.000 4.239 71 S CB -1.035 62.158 63.200 -0.010 0.000 0.264 71 S HN 0.869 nan 8.310 nan 0.000 0.489 72 E N 2.568 122.773 120.200 0.008 0.000 2.187 72 E HA -0.265 4.083 4.350 -0.002 0.000 0.199 72 E C 1.519 178.136 176.600 0.030 0.000 1.004 72 E CA 2.136 58.549 56.400 0.022 0.000 0.813 72 E CB -0.685 29.025 29.700 0.017 0.000 0.736 72 E HN 0.821 nan 8.360 nan 0.000 0.468 73 E N 1.008 121.217 120.200 0.015 0.000 2.006 73 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 73 E C 2.214 178.831 176.600 0.029 0.000 0.993 73 E CA 1.141 57.550 56.400 0.015 0.000 0.808 73 E CB -0.249 29.446 29.700 -0.008 0.000 0.764 73 E HN 0.423 nan 8.360 nan 0.000 0.449 74 E N 1.065 121.267 120.200 0.002 0.000 2.118 74 E HA -0.283 4.066 4.350 -0.002 0.000 0.195 74 E C 1.790 178.489 176.600 0.165 0.000 0.992 74 E CA 1.623 58.030 56.400 0.013 0.000 0.804 74 E CB -0.042 29.622 29.700 -0.059 0.000 0.741 74 E HN 0.173 nan 8.360 nan 0.000 0.458 75 D N -0.121 120.354 120.400 0.125 0.000 2.123 75 D HA -0.220 4.418 4.640 -0.002 0.000 0.196 75 D C 1.881 178.315 176.300 0.224 0.000 0.992 75 D CA 1.366 55.472 54.000 0.177 0.000 0.833 75 D CB 0.073 40.934 40.800 0.102 0.000 0.954 75 D HN 0.089 nan 8.370 nan 0.000 0.455 76 E N -0.007 120.286 120.200 0.154 0.000 2.031 76 E HA -0.123 4.226 4.350 -0.002 0.000 0.193 76 E C 2.484 179.186 176.600 0.169 0.000 0.994 76 E CA 0.795 57.275 56.400 0.132 0.000 0.800 76 E CB -0.646 29.105 29.700 0.085 0.000 0.752 76 E HN 0.285 nan 8.360 nan 0.000 0.447 77 V N 0.705 120.745 119.914 0.210 0.000 2.324 77 V HA -0.247 3.872 4.120 -0.002 0.000 0.250 77 V C 2.183 178.464 176.094 0.311 0.000 1.060 77 V CA 1.791 64.250 62.300 0.265 0.000 1.042 77 V CB -0.632 31.412 31.823 0.369 0.000 0.650 77 V HN 0.411 nan 8.190 nan 0.000 0.450 78 W N 0.336 121.763 121.300 0.213 0.000 2.388 78 W HA -0.132 4.527 4.660 -0.002 0.000 0.294 78 W C 2.505 179.079 176.519 0.092 0.000 1.212 78 W CA 1.467 58.910 57.345 0.163 0.000 1.271 78 W CB -0.057 29.506 29.460 0.170 0.000 1.126 78 W HN 0.299 nan 8.180 nan 0.000 0.535 79 Q N -0.034 119.881 119.800 0.192 0.000 2.119 79 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 79 Q C 2.185 178.173 176.000 -0.020 0.000 0.972 79 Q CA 1.227 57.081 55.803 0.086 0.000 0.847 79 Q CB -0.990 27.811 28.738 0.105 0.000 0.903 79 Q HN 0.221 nan 8.270 nan 0.000 0.433 80 V N 0.717 120.620 119.914 -0.017 0.000 2.453 80 V HA -0.168 3.951 4.120 -0.002 0.000 0.247 80 V C 2.231 178.240 176.094 -0.142 0.000 1.048 80 V CA 0.984 63.252 62.300 -0.053 0.000 1.049 80 V CB -0.374 31.441 31.823 -0.014 0.000 0.672 80 V HN 0.266 nan 8.190 nan 0.000 0.457 81 I N -0.338 120.093 120.570 -0.231 0.000 2.361 81 I HA -0.247 3.922 4.170 -0.002 0.000 0.251 81 I C 2.167 178.048 176.117 -0.393 0.000 1.133 81 I CA 1.647 62.719 61.300 -0.380 0.000 1.413 81 I CB -0.140 37.498 38.000 -0.602 0.000 1.073 81 I HN 0.276 nan 8.210 nan 0.000 0.424 82 I N 0.249 120.596 120.570 -0.371 0.000 2.202 82 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 82 I C 2.644 178.675 176.117 -0.143 0.000 1.091 82 I CA 1.558 62.714 61.300 -0.241 0.000 1.368 82 I CB -0.871 37.040 38.000 -0.149 0.000 1.058 82 I HN 0.208 nan 8.210 nan 0.000 0.410 83 G N 0.397 109.128 108.800 -0.115 0.000 2.432 83 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.219 83 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.219 83 G C 1.831 176.672 174.900 -0.098 0.000 1.135 83 G CA 0.792 45.845 45.100 -0.080 0.000 0.767 83 G HN 0.484 nan 8.290 nan 0.000 0.550 84 A N 0.417 123.151 122.820 -0.143 0.000 1.930 84 A HA 0.068 4.386 4.320 -0.002 0.000 0.217 84 A C 2.461 179.947 177.584 -0.164 0.000 1.175 84 A CA 1.305 53.241 52.037 -0.167 0.000 0.627 84 A CB -0.310 18.553 19.000 -0.229 0.000 0.815 84 A HN 0.197 nan 8.150 nan 0.000 0.443 85 R N -0.263 120.138 120.500 -0.166 0.000 2.073 85 R HA -0.081 4.257 4.340 -0.002 0.000 0.234 85 R C 2.466 178.733 176.300 -0.055 0.000 1.134 85 R CA 1.550 57.581 56.100 -0.116 0.000 0.952 85 R CB -1.062 29.175 30.300 -0.104 0.000 0.850 85 R HN 0.502 nan 8.270 nan 0.000 0.433 86 A N 1.058 123.848 122.820 -0.051 0.000 1.877 86 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 86 A C 2.092 179.669 177.584 -0.010 0.000 1.186 86 A CA 1.315 53.339 52.037 -0.021 0.000 0.620 86 A CB -0.417 18.570 19.000 -0.022 0.000 0.822 86 A HN 0.256 nan 8.150 nan 0.000 0.443 87 E N -0.729 119.452 120.200 -0.032 0.000 2.085 87 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 87 E C 2.012 178.610 176.600 -0.003 0.000 0.994 87 E CA 1.459 57.843 56.400 -0.026 0.000 0.801 87 E CB -0.262 29.403 29.700 -0.058 0.000 0.743 87 E HN 0.726 nan 8.360 nan 0.000 0.453 88 M N 0.110 119.698 119.600 -0.020 0.000 2.117 88 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 88 M C 2.052 178.462 176.300 0.184 0.000 1.065 88 M CA 1.617 56.933 55.300 0.027 0.000 1.114 88 M CB -0.095 32.479 32.600 -0.042 0.000 1.361 88 M HN -0.045 nan 8.290 nan 0.000 0.408 89 T N 0.175 114.801 114.554 0.120 0.000 2.777 89 T HA -0.091 4.257 4.350 -0.002 0.000 0.266 89 T C 1.837 176.601 174.700 0.108 0.000 1.040 89 T CA 1.785 63.963 62.100 0.130 0.000 1.141 89 T CB -0.242 68.664 68.868 0.062 0.000 0.868 89 T HN 0.445 nan 8.240 nan 0.000 0.444 90 S N 0.852 116.597 115.700 0.074 0.000 2.382 90 S HA -0.050 4.419 4.470 -0.002 0.000 0.228 90 S C 2.102 176.752 174.600 0.084 0.000 1.027 90 S CA 0.827 59.061 58.200 0.056 0.000 0.991 90 S CB -0.098 63.122 63.200 0.034 0.000 0.823 90 S HN 0.353 nan 8.310 nan 0.000 0.469 91 K N 0.476 120.954 120.400 0.131 0.000 2.155 91 K HA 0.008 4.327 4.320 -0.002 0.000 0.203 91 K C 1.865 178.596 176.600 0.218 0.000 1.052 91 K CA 0.805 57.196 56.287 0.174 0.000 0.948 91 K CB -0.476 32.144 32.500 0.199 0.000 0.728 91 K HN 0.372 nan 8.250 nan 0.000 0.448 92 H N 2.099 121.199 119.070 0.051 0.000 2.357 92 H HA 0.000 4.555 4.556 -0.002 0.000 0.301 92 H C 1.797 176.964 175.328 -0.268 0.000 1.082 92 H CA 1.541 57.397 56.048 -0.320 0.000 1.342 92 H CB 0.278 29.835 29.762 -0.341 0.000 1.389 92 H HN 0.250 nan 8.280 nan 0.000 0.511 93 Q N -0.134 119.664 119.800 -0.003 0.000 2.119 93 Q HA -0.114 4.225 4.340 -0.002 0.000 0.201 93 Q C 2.219 178.213 176.000 -0.009 0.000 0.972 93 Q CA 1.027 56.791 55.803 -0.065 0.000 0.847 93 Q CB 0.184 28.899 28.738 -0.038 0.000 0.903 93 Q HN 0.382 nan 8.270 nan 0.000 0.433 94 E N 0.219 120.449 120.200 0.051 0.000 2.072 94 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 94 E C 1.846 178.520 176.600 0.123 0.000 0.985 94 E CA 0.902 57.345 56.400 0.072 0.000 0.801 94 E CB -0.123 29.624 29.700 0.078 0.000 0.750 94 E HN 0.420 nan 8.360 nan 0.000 0.452 95 Y N 1.303 121.598 120.300 -0.007 0.000 2.200 95 Y HA -0.115 4.434 4.550 -0.003 0.000 0.290 95 Y C 2.074 177.966 175.900 -0.014 0.000 1.137 95 Y CA 1.167 59.254 58.100 -0.023 0.000 1.163 95 Y CB -0.907 37.515 38.460 -0.064 0.000 0.988 95 Y HN -0.068 nan 8.280 nan 0.000 0.518 96 L N 0.797 121.965 121.223 -0.093 0.000 2.042 96 L HA -0.233 4.105 4.340 -0.002 0.000 0.210 96 L C 2.753 179.620 176.870 -0.005 0.000 1.076 96 L CA 2.142 56.879 54.840 -0.171 0.000 0.749 96 L CB -0.639 41.241 42.059 -0.297 0.000 0.893 96 L HN 0.208 nan 8.230 nan 0.000 0.432 97 K N 0.857 121.266 120.400 0.014 0.000 2.026 97 K HA -0.186 4.132 4.320 -0.002 0.000 0.208 97 K C 2.044 178.691 176.600 0.078 0.000 1.048 97 K CA 1.468 57.776 56.287 0.035 0.000 0.929 97 K CB -0.136 32.381 32.500 0.028 0.000 0.713 97 K HN 0.265 nan 8.250 nan 0.000 0.439 98 L N 0.701 121.990 121.223 0.110 0.000 2.376 98 L HA -0.049 4.289 4.340 -0.002 0.000 0.219 98 L C 2.546 179.524 176.870 0.181 0.000 1.133 98 L CA 0.803 55.720 54.840 0.128 0.000 0.816 98 L CB -0.328 41.794 42.059 0.104 0.000 0.933 98 L HN 0.411 nan 8.230 nan 0.000 0.449 99 E N 0.117 120.438 120.200 0.202 0.000 2.072 99 E HA -0.172 4.177 4.350 -0.002 0.000 0.190 99 E C 1.918 178.682 176.600 0.273 0.000 0.982 99 E CA 1.562 58.122 56.400 0.266 0.000 0.803 99 E CB 0.191 30.043 29.700 0.254 0.000 0.755 99 E HN 0.355 nan 8.360 nan 0.000 0.453 100 T N 0.136 114.783 114.554 0.156 0.000 2.746 100 T HA -0.119 4.230 4.350 -0.002 0.000 0.267 100 T C 1.842 176.601 174.700 0.098 0.000 1.039 100 T CA 1.740 63.900 62.100 0.100 0.000 1.142 100 T CB -0.417 68.481 68.868 0.051 0.000 0.866 100 T HN 0.220 nan 8.240 nan 0.000 0.444 101 T N 0.364 114.989 114.554 0.119 0.000 2.833 101 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 101 T C 1.466 176.248 174.700 0.136 0.000 1.054 101 T CA 1.093 63.256 62.100 0.104 0.000 1.135 101 T CB -0.327 68.607 68.868 0.110 0.000 0.869 101 T HN 0.594 nan 8.240 nan 0.000 0.466 102 W N 1.383 122.690 121.300 0.012 0.000 2.409 102 W HA 0.024 4.684 4.660 -0.001 0.000 0.299 102 W C 1.894 178.407 176.519 -0.010 0.000 1.203 102 W CA 0.611 57.958 57.345 0.003 0.000 1.298 102 W CB -0.298 29.167 29.460 0.008 0.000 1.127 102 W HN -0.001 nan 8.180 nan 0.000 0.528 103 M N 0.367 119.925 119.600 -0.071 0.000 2.159 103 M HA -0.171 4.308 4.480 -0.002 0.000 0.263 103 M C 1.870 178.025 176.300 -0.242 0.000 1.063 103 M CA 2.007 57.143 55.300 -0.273 0.000 1.110 103 M CB -1.796 30.767 32.600 -0.061 0.000 1.374 103 M HN -0.045 nan 8.290 nan 0.000 0.411 104 T N 0.882 115.361 114.554 -0.125 0.000 2.746 104 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 104 T C 1.816 176.436 174.700 -0.133 0.000 1.039 104 T CA 1.616 63.658 62.100 -0.097 0.000 1.142 104 T CB -0.263 68.580 68.868 -0.042 0.000 0.866 104 T HN 0.494 nan 8.240 nan 0.000 0.444 105 A N 0.739 123.464 122.820 -0.159 0.000 1.972 105 A HA -0.017 4.301 4.320 -0.002 0.000 0.219 105 A C 2.538 179.966 177.584 -0.260 0.000 1.169 105 A CA 1.154 53.091 52.037 -0.167 0.000 0.635 105 A CB -0.812 18.113 19.000 -0.124 0.000 0.810 105 A HN 0.369 nan 8.150 nan 0.000 0.446 106 V N -0.243 119.413 119.914 -0.431 0.000 2.323 106 V HA -0.129 3.990 4.120 -0.002 0.000 0.244 106 V C 2.849 178.782 176.094 -0.268 0.000 1.041 106 V CA 1.868 63.896 62.300 -0.454 0.000 1.025 106 V CB -1.449 29.940 31.823 -0.723 0.000 0.656 106 V HN 0.578 nan 8.190 nan 0.000 0.451 107 G N -0.103 108.561 108.800 -0.226 0.000 2.446 107 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.217 107 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.217 107 G C 1.610 176.446 174.900 -0.107 0.000 1.168 107 G CA 1.063 46.077 45.100 -0.144 0.000 0.771 107 G HN 0.451 nan 8.290 nan 0.000 0.551 108 L N 0.713 121.875 121.223 -0.101 0.000 2.083 108 L HA -0.082 4.256 4.340 -0.002 0.000 0.209 108 L C 3.198 180.030 176.870 -0.062 0.000 1.083 108 L CA 1.196 55.995 54.840 -0.068 0.000 0.752 108 L CB -0.325 41.700 42.059 -0.057 0.000 0.899 108 L HN 0.180 nan 8.230 nan 0.000 0.433 109 S N -0.491 115.157 115.700 -0.087 0.000 2.382 109 S HA -0.177 4.291 4.470 -0.002 0.000 0.228 109 S C 1.801 176.366 174.600 -0.058 0.000 1.027 109 S CA 1.170 59.328 58.200 -0.070 0.000 0.991 109 S CB -0.171 62.963 63.200 -0.109 0.000 0.823 109 S HN 0.462 nan 8.310 nan 0.000 0.469 110 E N 0.718 120.871 120.200 -0.078 0.000 2.150 110 E HA -0.022 4.326 4.350 -0.002 0.000 0.193 110 E C 2.037 178.615 176.600 -0.036 0.000 0.985 110 E CA 0.742 57.105 56.400 -0.062 0.000 0.814 110 E CB -0.167 29.485 29.700 -0.080 0.000 0.752 110 E HN 0.474 nan 8.360 nan 0.000 0.466 111 M N 0.347 119.925 119.600 -0.035 0.000 2.132 111 M HA -0.133 4.345 4.480 -0.002 0.000 0.263 111 M C 2.475 178.774 176.300 -0.003 0.000 1.065 111 M CA 1.294 56.584 55.300 -0.018 0.000 1.122 111 M CB -0.168 32.419 32.600 -0.022 0.000 1.365 111 M HN 0.127 nan 8.290 nan 0.000 0.411 112 A N 0.166 122.982 122.820 -0.005 0.000 1.902 112 A HA -0.059 4.260 4.320 -0.002 0.000 0.217 112 A C 2.290 179.887 177.584 0.022 0.000 1.181 112 A CA 1.863 53.904 52.037 0.008 0.000 0.623 112 A CB -0.859 18.144 19.000 0.006 0.000 0.818 112 A HN 0.514 nan 8.150 nan 0.000 0.443 113 A N -0.438 122.392 122.820 0.016 0.000 1.898 113 A HA -0.121 4.197 4.320 -0.002 0.000 0.216 113 A C 1.989 179.607 177.584 0.057 0.000 1.181 113 A CA 2.075 54.129 52.037 0.028 0.000 0.620 113 A CB -0.451 18.550 19.000 0.002 0.000 0.819 113 A HN 0.478 nan 8.150 nan 0.000 0.442 114 E N 0.264 120.490 120.200 0.044 0.000 2.106 114 E HA -0.029 4.319 4.350 -0.002 0.000 0.192 114 E C 1.976 178.648 176.600 0.120 0.000 0.984 114 E CA 1.451 57.902 56.400 0.086 0.000 0.806 114 E CB -0.442 29.285 29.700 0.045 0.000 0.750 114 E HN 0.464 nan 8.360 nan 0.000 0.458 115 A N 0.447 123.307 122.820 0.067 0.000 1.929 115 A HA 0.063 4.381 4.320 -0.002 0.000 0.216 115 A C 2.368 179.980 177.584 0.047 0.000 1.176 115 A CA 1.680 53.745 52.037 0.046 0.000 0.628 115 A CB -0.736 18.278 19.000 0.023 0.000 0.816 115 A HN 0.337 nan 8.150 nan 0.000 0.444 116 A N -1.549 121.308 122.820 0.063 0.000 1.969 116 A HA -0.031 4.288 4.320 -0.002 0.000 0.218 116 A C 2.080 179.714 177.584 0.083 0.000 1.169 116 A CA 1.531 53.601 52.037 0.056 0.000 0.635 116 A CB -0.690 18.345 19.000 0.059 0.000 0.810 116 A HN 0.666 nan 8.150 nan 0.000 0.445 117 Y N 0.534 120.829 120.300 -0.008 0.000 2.133 117 Y HA -0.211 4.339 4.550 -0.001 0.000 0.287 117 Y C 2.508 178.401 175.900 -0.011 0.000 1.134 117 Y CA 2.129 60.223 58.100 -0.009 0.000 1.133 117 Y CB -0.404 38.051 38.460 -0.008 0.000 0.987 117 Y HN 0.300 nan 8.280 nan 0.000 0.502 118 Q N -0.411 119.344 119.800 -0.075 0.000 2.197 118 Q HA -0.158 4.180 4.340 -0.002 0.000 0.207 118 Q C 1.959 177.869 176.000 -0.149 0.000 0.984 118 Q CA 2.165 57.877 55.803 -0.152 0.000 0.869 118 Q CB -1.067 27.651 28.738 -0.034 0.000 0.906 118 Q HN 0.695 nan 8.270 nan 0.000 0.426 119 T N -3.686 110.812 114.554 -0.093 0.000 3.188 119 T HA 0.379 4.728 4.350 -0.002 0.000 0.250 119 T C 1.156 175.799 174.700 -0.095 0.000 1.077 119 T CA 0.506 62.557 62.100 -0.081 0.000 0.967 119 T CB 0.295 69.137 68.868 -0.043 0.000 1.006 119 T HN 0.396 nan 8.240 nan 0.000 0.552 120 G N 0.943 109.660 108.800 -0.139 0.000 2.143 120 G HA2 -0.105 3.854 3.960 -0.002 0.000 0.249 120 G HA3 -0.105 3.854 3.960 -0.002 0.000 0.249 120 G C 0.352 175.219 174.900 -0.055 0.000 0.981 120 G CA -0.263 44.765 45.100 -0.121 0.000 0.665 120 G HN 1.249 nan 8.290 nan 0.000 0.528 121 A N 0.616 123.422 122.820 -0.022 0.000 3.157 121 A HA 0.555 4.874 4.320 -0.002 0.000 0.276 121 A C 1.361 178.975 177.584 0.049 0.000 1.524 121 A CA 0.638 52.681 52.037 0.010 0.000 1.236 121 A CB -0.038 18.970 19.000 0.012 0.000 1.173 121 A HN 0.292 nan 8.150 nan 0.000 0.595 122 D N 1.022 121.457 120.400 0.059 0.000 2.123 122 D HA -0.232 4.406 4.640 -0.002 0.000 0.196 122 D C 2.150 178.499 176.300 0.082 0.000 0.992 122 D CA 1.781 55.849 54.000 0.114 0.000 0.833 122 D CB 0.083 40.943 40.800 0.101 0.000 0.954 122 D HN 0.795 nan 8.370 nan 0.000 0.455 123 Q N 1.734 121.564 119.800 0.050 0.000 1.993 123 Q HA -0.092 4.246 4.340 -0.002 0.000 0.202 123 Q C 2.230 178.252 176.000 0.036 0.000 0.984 123 Q CA 1.724 57.548 55.803 0.036 0.000 0.837 123 Q CB -1.035 27.717 28.738 0.023 0.000 0.902 123 Q HN 0.161 nan 8.270 nan 0.000 0.423 124 A N 1.218 124.059 122.820 0.035 0.000 1.978 124 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 124 A C 2.400 180.011 177.584 0.045 0.000 1.170 124 A CA 2.206 54.264 52.037 0.034 0.000 0.636 124 A CB -0.878 18.140 19.000 0.030 0.000 0.810 124 A HN 0.547 nan 8.150 nan 0.000 0.448 125 S N -0.673 115.064 115.700 0.061 0.000 2.355 125 S HA -0.091 4.378 4.470 -0.002 0.000 0.222 125 S C 1.895 176.519 174.600 0.040 0.000 1.031 125 S CA 1.361 59.603 58.200 0.071 0.000 0.993 125 S CB -0.421 62.864 63.200 0.141 0.000 0.859 125 S HN 0.496 nan 8.310 nan 0.000 0.453 126 I N 0.970 121.563 120.570 0.039 0.000 2.163 126 I HA -0.147 4.021 4.170 -0.002 0.000 0.240 126 I C 2.597 178.730 176.117 0.027 0.000 1.081 126 I CA 1.477 62.790 61.300 0.021 0.000 1.353 126 I CB -0.687 37.327 38.000 0.023 0.000 1.054 126 I HN 0.303 nan 8.210 nan 0.000 0.407 127 T N 0.850 115.423 114.554 0.031 0.000 2.665 127 T HA -0.265 4.084 4.350 -0.002 0.000 0.268 127 T C 2.000 176.737 174.700 0.062 0.000 1.035 127 T CA 1.675 63.795 62.100 0.034 0.000 1.151 127 T CB -0.455 68.425 68.868 0.021 0.000 0.862 127 T HN 0.494 nan 8.240 nan 0.000 0.438 128 A N 1.747 124.605 122.820 0.063 0.000 1.902 128 A HA -0.109 4.209 4.320 -0.002 0.000 0.217 128 A C 2.341 179.967 177.584 0.069 0.000 1.181 128 A CA 1.473 53.561 52.037 0.086 0.000 0.623 128 A CB -0.557 18.477 19.000 0.056 0.000 0.818 128 A HN 0.280 nan 8.150 nan 0.000 0.443 129 R N 0.025 120.545 120.500 0.034 0.000 2.096 129 R HA -0.136 4.202 4.340 -0.002 0.000 0.235 129 R C 1.414 177.732 176.300 0.029 0.000 1.127 129 R CA 1.761 57.867 56.100 0.009 0.000 0.968 129 R CB -0.546 29.743 30.300 -0.018 0.000 0.861 129 R HN 0.528 nan 8.270 nan 0.000 0.440 130 N N -0.080 118.651 118.700 0.053 0.000 2.171 130 N HA -0.153 4.586 4.740 -0.002 0.000 0.184 130 N C 1.689 177.275 175.510 0.126 0.000 1.021 130 N CA 1.069 54.159 53.050 0.067 0.000 0.854 130 N CB -0.609 37.910 38.487 0.054 0.000 0.994 130 N HN 0.510 nan 8.380 nan 0.000 0.426 131 H N 0.517 119.599 119.070 0.021 0.000 2.321 131 H HA 0.004 4.559 4.556 -0.003 0.000 0.300 131 H C 2.042 177.397 175.328 0.045 0.000 1.087 131 H CA 1.103 57.172 56.048 0.034 0.000 1.319 131 H CB 0.059 29.839 29.762 0.030 0.000 1.379 131 H HN 0.093 nan 8.280 nan 0.000 0.501 132 I N 0.776 121.361 120.570 0.026 0.000 2.163 132 I HA -0.325 3.843 4.170 -0.002 0.000 0.243 132 I C 2.872 178.989 176.117 -0.000 0.000 1.085 132 I CA 1.595 62.854 61.300 -0.069 0.000 1.347 132 I CB -0.404 37.553 38.000 -0.071 0.000 1.044 132 I HN 0.470 nan 8.210 nan 0.000 0.408 133 Q N 0.872 120.691 119.800 0.031 0.000 2.050 133 Q HA -0.258 4.081 4.340 -0.002 0.000 0.202 133 Q C 2.363 178.406 176.000 0.072 0.000 0.980 133 Q CA 1.737 57.566 55.803 0.043 0.000 0.840 133 Q CB -0.117 28.641 28.738 0.034 0.000 0.898 133 Q HN 0.389 nan 8.270 nan 0.000 0.424 134 L N 0.374 121.650 121.223 0.089 0.000 1.970 134 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 134 L C 2.369 179.310 176.870 0.118 0.000 1.071 134 L CA 1.541 56.442 54.840 0.101 0.000 0.751 134 L CB -0.842 41.292 42.059 0.127 0.000 0.889 134 L HN 0.117 nan 8.230 nan 0.000 0.432 135 V N -0.386 119.614 119.914 0.143 0.000 2.324 135 V HA -0.381 3.738 4.120 -0.002 0.000 0.250 135 V C 2.604 178.852 176.094 0.256 0.000 1.060 135 V CA 2.265 64.678 62.300 0.187 0.000 1.042 135 V CB -0.576 31.346 31.823 0.166 0.000 0.650 135 V HN 0.485 nan 8.190 nan 0.000 0.450 136 K N -1.002 119.551 120.400 0.256 0.000 2.103 136 K HA -0.101 4.217 4.320 -0.002 0.000 0.204 136 K C 1.959 178.651 176.600 0.154 0.000 1.052 136 K CA 0.881 57.348 56.287 0.301 0.000 0.945 136 K CB -0.243 32.379 32.500 0.203 0.000 0.722 136 K HN 0.192 nan 8.250 nan 0.000 0.443 137 L N 1.784 123.069 121.223 0.104 0.000 2.046 137 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 137 L C 2.158 179.051 176.870 0.039 0.000 1.077 137 L CA 1.759 56.638 54.840 0.064 0.000 0.747 137 L CB -0.787 41.305 42.059 0.055 0.000 0.896 137 L HN 0.219 nan 8.230 nan 0.000 0.432 138 Q N -1.459 118.360 119.800 0.032 0.000 2.020 138 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 138 Q C 2.199 178.157 176.000 -0.069 0.000 0.982 138 Q CA 1.593 57.389 55.803 -0.012 0.000 0.838 138 Q CB -0.291 28.442 28.738 -0.008 0.000 0.899 138 Q HN 0.321 nan 8.270 nan 0.000 0.423 139 V N 1.180 121.018 119.914 -0.127 0.000 2.594 139 V HA -0.242 3.877 4.120 -0.002 0.000 0.253 139 V C 2.191 178.216 176.094 -0.115 0.000 1.069 139 V CA 1.897 64.036 62.300 -0.268 0.000 1.082 139 V CB -0.523 30.901 31.823 -0.664 0.000 0.680 139 V HN 0.366 nan 8.190 nan 0.000 0.469 140 E N 0.779 120.967 120.200 -0.020 0.000 2.077 140 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 140 E C 2.072 178.712 176.600 0.066 0.000 0.989 140 E CA 1.733 58.163 56.400 0.051 0.000 0.800 140 E CB -0.194 29.543 29.700 0.061 0.000 0.746 140 E HN 0.672 nan 8.360 nan 0.000 0.452 141 E N 0.105 120.316 120.200 0.018 0.000 2.006 141 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 141 E C 2.345 178.932 176.600 -0.021 0.000 0.993 141 E CA 1.721 58.122 56.400 0.002 0.000 0.808 141 E CB -0.537 29.157 29.700 -0.011 0.000 0.764 141 E HN 0.367 nan 8.360 nan 0.000 0.449 142 V N 0.583 120.464 119.914 -0.055 0.000 2.380 142 V HA -0.300 3.819 4.120 -0.002 0.000 0.251 142 V C 2.380 178.427 176.094 -0.080 0.000 1.063 142 V CA 2.436 64.683 62.300 -0.089 0.000 1.055 142 V CB -0.917 30.818 31.823 -0.147 0.000 0.657 142 V HN 0.378 nan 8.190 nan 0.000 0.455 143 H N 0.097 119.098 119.070 -0.115 0.000 2.389 143 H HA -0.118 4.436 4.556 -0.002 0.000 0.299 143 H C 2.289 177.612 175.328 -0.008 0.000 1.081 143 H CA 2.212 58.219 56.048 -0.068 0.000 1.345 143 H CB 0.066 29.803 29.762 -0.042 0.000 1.393 143 H HN 0.609 nan 8.280 nan 0.000 0.520 144 Q N 0.502 120.254 119.800 -0.080 0.000 2.079 144 Q HA -0.113 4.225 4.340 -0.002 0.000 0.200 144 Q C 2.767 178.697 176.000 -0.116 0.000 0.974 144 Q CA 1.366 57.115 55.803 -0.092 0.000 0.840 144 Q CB 0.007 28.744 28.738 -0.001 0.000 0.898 144 Q HN 0.493 nan 8.270 nan 0.000 0.430 145 L N 0.349 121.517 121.223 -0.091 0.000 2.083 145 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 145 L C 2.386 179.204 176.870 -0.087 0.000 1.083 145 L CA 1.875 56.672 54.840 -0.072 0.000 0.752 145 L CB -0.443 41.583 42.059 -0.056 0.000 0.899 145 L HN 0.195 nan 8.230 nan 0.000 0.433 146 S N -0.449 115.175 115.700 -0.127 0.000 2.402 146 S HA -0.100 4.369 4.470 -0.002 0.000 0.229 146 S C 2.081 176.629 174.600 -0.087 0.000 1.021 146 S CA 0.330 58.474 58.200 -0.093 0.000 0.974 146 S CB -0.426 62.759 63.200 -0.025 0.000 0.800 146 S HN 0.489 nan 8.310 nan 0.000 0.484 147 R N 1.526 121.925 120.500 -0.168 0.000 2.115 147 R HA 0.189 4.527 4.340 -0.002 0.000 0.226 147 R C 2.184 178.456 176.300 -0.047 0.000 1.100 147 R CA 0.741 56.780 56.100 -0.102 0.000 0.980 147 R CB -0.503 29.715 30.300 -0.137 0.000 0.875 147 R HN 0.446 nan 8.270 nan 0.000 0.445 148 K N 0.785 121.154 120.400 -0.052 0.000 2.002 148 K HA -0.004 4.314 4.320 -0.002 0.000 0.209 148 K C 2.087 178.674 176.600 -0.021 0.000 1.048 148 K CA 1.366 57.636 56.287 -0.028 0.000 0.930 148 K CB -0.440 32.043 32.500 -0.028 0.000 0.714 148 K HN 0.093 nan 8.250 nan 0.000 0.438 149 A N 1.863 124.666 122.820 -0.030 0.000 1.892 149 A HA -0.243 4.075 4.320 -0.002 0.000 0.218 149 A C 2.082 179.645 177.584 -0.035 0.000 1.188 149 A CA 2.012 54.031 52.037 -0.029 0.000 0.631 149 A CB -0.573 18.387 19.000 -0.066 0.000 0.822 149 A HN 0.441 nan 8.150 nan 0.000 0.447 150 E N -1.098 119.084 120.200 -0.030 0.000 2.153 150 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 150 E C 2.050 178.662 176.600 0.020 0.000 0.988 150 E CA 1.449 57.851 56.400 0.004 0.000 0.811 150 E CB -0.286 29.444 29.700 0.050 0.000 0.746 150 E HN 0.644 nan 8.360 nan 0.000 0.466 151 T N 1.067 115.629 114.554 0.014 0.000 2.746 151 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 151 T C 1.706 176.419 174.700 0.022 0.000 1.039 151 T CA 1.006 63.117 62.100 0.019 0.000 1.142 151 T CB -0.050 68.825 68.868 0.012 0.000 0.866 151 T HN 0.088 nan 8.240 nan 0.000 0.444 152 K N 0.363 120.773 120.400 0.016 0.000 2.057 152 K HA -0.022 4.297 4.320 -0.002 0.000 0.207 152 K C 2.229 178.852 176.600 0.039 0.000 1.049 152 K CA 0.928 57.228 56.287 0.022 0.000 0.931 152 K CB -0.374 32.134 32.500 0.013 0.000 0.714 152 K HN 0.168 nan 8.250 nan 0.000 0.440 153 L N 0.921 122.164 121.223 0.034 0.000 2.093 153 L HA -0.093 4.245 4.340 -0.002 0.000 0.208 153 L C 2.117 179.046 176.870 0.099 0.000 1.085 153 L CA 1.641 56.518 54.840 0.062 0.000 0.755 153 L CB -0.511 41.559 42.059 0.018 0.000 0.904 153 L HN 0.082 nan 8.230 nan 0.000 0.435 154 A N -0.687 122.174 122.820 0.067 0.000 1.902 154 A HA -0.219 4.099 4.320 -0.002 0.000 0.217 154 A C 2.172 179.787 177.584 0.052 0.000 1.181 154 A CA 1.772 53.845 52.037 0.061 0.000 0.623 154 A CB -0.624 18.404 19.000 0.046 0.000 0.818 154 A HN 0.591 nan 8.150 nan 0.000 0.443 155 E N -0.350 119.879 120.200 0.048 0.000 2.153 155 E HA 0.032 4.380 4.350 -0.002 0.000 0.194 155 E C 0.798 177.426 176.600 0.047 0.000 0.988 155 E CA 0.696 57.120 56.400 0.040 0.000 0.811 155 E CB -0.139 29.581 29.700 0.033 0.000 0.746 155 E HN 0.528 nan 8.360 nan 0.000 0.466 156 A N 1.518 124.385 122.820 0.078 0.000 2.540 156 A HA 0.235 4.554 4.320 -0.002 0.000 0.340 156 A C -0.282 177.354 177.584 0.086 0.000 1.424 156 A CA -0.532 51.565 52.037 0.100 0.000 0.940 156 A CB 0.333 19.426 19.000 0.155 0.000 1.149 156 A HN -0.060 nan 8.150 nan 0.000 0.505 157 Q N 0.000 119.767 119.800 -0.055 0.000 2.315 157 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 157 Q CA 0.000 55.660 55.803 -0.238 0.000 1.022 157 Q CB 0.000 28.676 28.738 -0.103 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481