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 1yup_1_A DATA FIRST_RESID 1 DATA SEQUENCE IIVTQTMKDL DVQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE GGDLEILLQK WENGKcAQKK IIAEKTEIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLAcQ CLVRTPEVDD EAMEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQc RV 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.108 176.117 -0.014 0.000 1.063 1 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 1 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 2 I N 1.594 122.156 120.570 -0.012 0.000 2.410 2 I HA 0.686 4.839 4.170 -0.029 0.000 0.286 2 I C -0.804 175.305 176.117 -0.013 0.000 1.009 2 I CA -1.214 60.076 61.300 -0.017 0.000 1.111 2 I CB 1.373 39.365 38.000 -0.013 0.000 1.262 2 I HN 0.534 nan 8.210 nan 0.000 0.443 3 V N 4.732 124.635 119.914 -0.018 0.000 2.638 3 V HA 0.837 4.939 4.120 -0.029 0.000 0.306 3 V C 0.163 176.248 176.094 -0.015 0.000 1.052 3 V CA -0.334 61.958 62.300 -0.013 0.000 0.885 3 V CB 1.776 33.592 31.823 -0.012 0.000 0.999 3 V HN 0.905 nan 8.190 nan 0.000 0.424 4 T N 2.075 116.625 114.554 -0.007 0.000 3.262 4 T HA 0.466 4.799 4.350 -0.029 0.000 0.336 4 T C -0.181 174.523 174.700 0.007 0.000 0.911 4 T CA -0.465 61.634 62.100 -0.003 0.000 1.154 4 T CB 0.442 69.311 68.868 0.002 0.000 1.007 4 T HN 0.568 nan 8.240 nan 0.000 0.488 5 Q N 2.624 122.429 119.800 0.007 0.000 2.757 5 Q HA 0.158 4.481 4.340 -0.029 0.000 0.366 5 Q C 0.854 176.868 176.000 0.024 0.000 1.083 5 Q CA 0.955 56.767 55.803 0.015 0.000 1.146 5 Q CB 0.312 29.061 28.738 0.018 0.000 1.060 5 Q HN 0.809 nan 8.270 nan 0.000 0.416 6 T N 0.334 114.901 114.554 0.021 0.000 2.912 6 T HA 0.511 4.843 4.350 -0.029 0.000 0.280 6 T C -0.122 174.595 174.700 0.028 0.000 0.989 6 T CA -1.077 61.039 62.100 0.026 0.000 0.995 6 T CB 0.950 69.825 68.868 0.011 0.000 1.077 6 T HN 0.524 nan 8.240 nan 0.000 0.531 7 M N 1.823 121.442 119.600 0.032 0.000 2.188 7 M HA 0.471 4.933 4.480 -0.029 0.000 0.354 7 M C 0.113 176.431 176.300 0.030 0.000 1.342 7 M CA -0.211 55.106 55.300 0.027 0.000 1.117 7 M CB -0.464 32.146 32.600 0.018 0.000 1.670 7 M HN 0.875 nan 8.290 nan 0.000 0.466 8 K N 3.455 123.875 120.400 0.032 0.000 2.297 8 K HA 0.269 4.572 4.320 -0.029 0.000 0.286 8 K C 0.041 176.670 176.600 0.048 0.000 1.053 8 K CA 0.099 56.405 56.287 0.032 0.000 0.940 8 K CB -0.539 31.979 32.500 0.030 0.000 1.019 8 K HN 0.890 nan 8.250 nan 0.000 0.475 9 D N 0.427 120.850 120.400 0.040 0.000 2.697 9 D HA -0.163 4.459 4.640 -0.029 0.000 0.235 9 D C 0.118 176.472 176.300 0.091 0.000 1.167 9 D CA 0.698 54.728 54.000 0.050 0.000 0.656 9 D CB -1.047 39.781 40.800 0.046 0.000 1.025 9 D HN 0.588 nan 8.370 nan 0.000 0.419 10 L N 1.176 122.458 121.223 0.099 0.000 2.540 10 L HA 0.101 4.423 4.340 -0.029 0.000 0.276 10 L C 0.285 177.261 176.870 0.178 0.000 1.212 10 L CA 0.523 55.468 54.840 0.175 0.000 0.893 10 L CB 0.709 42.860 42.059 0.153 0.000 1.138 10 L HN -0.031 nan 8.230 nan 0.000 0.491 11 D N 3.739 124.281 120.400 0.236 0.000 2.443 11 D HA 0.163 4.786 4.640 -0.029 0.000 0.221 11 D C 0.719 177.090 176.300 0.117 0.000 1.097 11 D CA -0.296 53.756 54.000 0.087 0.000 0.865 11 D CB 1.151 41.900 40.800 -0.085 0.000 1.034 11 D HN 0.399 nan 8.370 nan 0.000 0.511 12 V N 3.732 123.726 119.914 0.135 0.000 3.141 12 V HA -0.130 3.973 4.120 -0.029 0.000 0.265 12 V C 2.119 178.261 176.094 0.079 0.000 1.126 12 V CA 1.000 63.389 62.300 0.148 0.000 1.141 12 V CB -0.253 31.681 31.823 0.185 0.000 0.743 12 V HN 0.549 nan 8.190 nan 0.000 0.492 13 Q N 0.166 119.984 119.800 0.031 0.000 2.297 13 Q HA -0.061 4.262 4.340 -0.029 0.000 0.204 13 Q C 2.021 178.021 176.000 0.001 0.000 0.962 13 Q CA 0.850 56.657 55.803 0.008 0.000 0.879 13 Q CB -0.163 28.567 28.738 -0.014 0.000 0.947 13 Q HN 0.575 nan 8.270 nan 0.000 0.462 14 K N 0.849 121.222 120.400 -0.045 0.000 2.459 14 K HA 0.005 4.308 4.320 -0.029 0.000 0.193 14 K C 1.817 178.533 176.600 0.193 0.000 1.030 14 K CA 0.650 56.886 56.287 -0.085 0.000 1.026 14 K CB 0.301 32.444 32.500 -0.596 0.000 0.809 14 K HN 0.143 nan 8.250 nan 0.000 0.504 15 V N -1.669 118.411 119.914 0.276 0.000 3.623 15 V HA 0.245 4.348 4.120 -0.029 0.000 0.271 15 V C 0.881 177.216 176.094 0.401 0.000 1.248 15 V CA -0.213 62.333 62.300 0.411 0.000 1.156 15 V CB -0.709 31.244 31.823 0.216 0.000 0.870 15 V HN 0.047 nan 8.190 nan 0.000 0.453 16 A N 0.678 123.623 122.820 0.207 0.000 2.561 16 A HA 0.543 4.846 4.320 -0.029 0.000 0.234 16 A C 1.096 178.762 177.584 0.136 0.000 1.055 16 A CA 1.127 53.248 52.037 0.140 0.000 0.756 16 A CB -0.899 18.136 19.000 0.058 0.000 0.986 16 A HN 2.156 nan 8.150 nan 0.000 0.505 17 G N 0.419 109.281 108.800 0.104 0.000 2.342 17 G HA2 0.205 4.147 3.960 -0.029 0.000 0.220 17 G HA3 0.205 4.147 3.960 -0.029 0.000 0.220 17 G C -0.244 174.652 174.900 -0.007 0.000 1.243 17 G CA -0.213 44.887 45.100 -0.000 0.000 1.083 17 G HN 1.278 nan 8.290 nan 0.000 0.500 18 T N 0.766 115.215 114.554 -0.175 0.000 2.845 18 T HA 0.613 4.946 4.350 -0.029 0.000 0.288 18 T C -0.783 173.686 174.700 -0.385 0.000 0.980 18 T CA 0.493 62.472 62.100 -0.203 0.000 1.071 18 T CB 0.796 69.537 68.868 -0.211 0.000 0.941 18 T HN 0.510 nan 8.240 nan 0.000 0.487 19 W N 1.166 122.303 121.300 -0.271 0.000 3.032 19 W HA 0.652 5.293 4.660 -0.031 0.000 0.341 19 W C -1.418 174.832 176.519 -0.449 0.000 1.202 19 W CA -0.957 56.262 57.345 -0.209 0.000 1.132 19 W CB 1.210 30.636 29.460 -0.057 0.000 1.465 19 W HN 0.518 nan 8.180 nan 0.000 0.576 20 Y N 0.040 120.534 120.300 0.324 0.000 2.477 20 Y HA 0.426 4.957 4.550 -0.032 0.000 0.347 20 Y C 0.073 176.094 175.900 0.201 0.000 0.981 20 Y CA -1.441 56.781 58.100 0.202 0.000 1.033 20 Y CB 2.018 40.556 38.460 0.130 0.000 1.245 20 Y HN 0.095 nan 8.280 nan 0.000 0.455 21 S N 3.588 119.458 115.700 0.283 0.000 2.414 21 S HA 0.125 4.577 4.470 -0.029 0.000 0.290 21 S C 1.000 175.740 174.600 0.234 0.000 1.160 21 S CA -0.426 57.884 58.200 0.183 0.000 1.069 21 S CB 0.246 63.491 63.200 0.075 0.000 1.012 21 S HN 0.735 nan 8.310 nan 0.000 0.510 22 L N 2.430 123.765 121.223 0.188 0.000 2.162 22 L HA 0.253 4.576 4.340 -0.029 0.000 0.205 22 L C 0.792 177.780 176.870 0.196 0.000 1.086 22 L CA 0.729 55.693 54.840 0.206 0.000 0.778 22 L CB -0.100 42.020 42.059 0.102 0.000 0.928 22 L HN 0.707 nan 8.230 nan 0.000 0.446 23 A N -0.407 122.391 122.820 -0.038 0.000 2.556 23 A HA 0.741 5.043 4.320 -0.029 0.000 0.294 23 A C -1.056 176.434 177.584 -0.156 0.000 1.091 23 A CA -0.637 51.326 52.037 -0.124 0.000 0.704 23 A CB 1.767 20.605 19.000 -0.269 0.000 1.300 23 A HN 0.156 nan 8.150 nan 0.000 0.406 24 M N 0.355 119.982 119.600 0.044 0.000 2.531 24 M HA 0.784 5.247 4.480 -0.029 0.000 0.286 24 M C -0.412 176.012 176.300 0.208 0.000 1.232 24 M CA -0.500 54.867 55.300 0.112 0.000 0.877 24 M CB 2.489 35.109 32.600 0.034 0.000 1.726 24 M HN 1.098 nan 8.290 nan 0.000 0.463 25 A N 1.067 124.004 122.820 0.194 0.000 2.498 25 A HA 1.043 5.345 4.320 -0.029 0.000 0.298 25 A C -1.548 176.041 177.584 0.009 0.000 1.075 25 A CA -0.565 51.506 52.037 0.056 0.000 0.714 25 A CB 1.770 20.744 19.000 -0.043 0.000 1.299 25 A HN 1.110 nan 8.150 nan 0.000 0.407 26 A N -0.216 122.602 122.820 -0.003 0.000 2.527 26 A HA 0.721 5.023 4.320 -0.029 0.000 0.293 26 A C 0.873 178.459 177.584 0.002 0.000 1.117 26 A CA 0.253 52.289 52.037 -0.001 0.000 0.723 26 A CB 0.803 19.813 19.000 0.018 0.000 1.313 26 A HN 1.934 nan 8.150 nan 0.000 0.411 27 S N -0.525 115.186 115.700 0.017 0.000 2.470 27 S HA 0.049 4.501 4.470 -0.029 0.000 0.225 27 S C 0.183 174.876 174.600 0.155 0.000 1.006 27 S CA 1.212 59.448 58.200 0.059 0.000 0.934 27 S CB -0.092 63.134 63.200 0.044 0.000 0.778 27 S HN 0.723 nan 8.310 nan 0.000 0.517 28 D N 0.036 120.489 120.400 0.088 0.000 2.502 28 D HA 0.441 5.064 4.640 -0.029 0.000 0.249 28 D C 0.767 177.100 176.300 0.055 0.000 1.092 28 D CA -0.757 53.286 54.000 0.070 0.000 0.839 28 D CB 1.129 41.955 40.800 0.043 0.000 1.264 28 D HN 0.089 nan 8.370 nan 0.000 0.511 29 I N 1.900 122.499 120.570 0.047 0.000 2.226 29 I HA -0.267 3.885 4.170 -0.029 0.000 0.245 29 I C 2.227 178.362 176.117 0.031 0.000 1.100 29 I CA 1.204 62.527 61.300 0.039 0.000 1.374 29 I CB -0.185 37.830 38.000 0.025 0.000 1.057 29 I HN 0.435 nan 8.210 nan 0.000 0.413 30 S N 1.233 116.948 115.700 0.025 0.000 2.440 30 S HA -0.176 4.277 4.470 -0.029 0.000 0.238 30 S C 2.292 176.913 174.600 0.035 0.000 1.010 30 S CA 1.387 59.603 58.200 0.027 0.000 0.972 30 S CB -1.358 61.855 63.200 0.021 0.000 0.774 30 S HN 0.439 nan 8.310 nan 0.000 0.501 31 L N -0.603 120.641 121.223 0.035 0.000 2.141 31 L HA 0.429 4.751 4.340 -0.029 0.000 0.209 31 L C 2.365 179.259 176.870 0.040 0.000 1.094 31 L CA 1.583 56.445 54.840 0.037 0.000 0.763 31 L CB -1.348 nan 42.059 nan 0.000 0.908 31 L HN 0.493 nan 8.230 nan 0.000 0.437 32 L N -1.115 120.132 121.223 0.040 0.000 3.086 32 L HA 0.372 4.694 4.340 -0.029 0.000 0.274 32 L C 0.361 177.262 176.870 0.052 0.000 1.184 32 L CA -0.177 54.690 54.840 0.045 0.000 1.002 32 L CB 0.712 42.793 42.059 0.037 0.000 1.383 32 L HN 0.559 nan 8.230 nan 0.000 0.582 33 D N 2.158 122.585 120.400 0.045 0.000 2.374 33 D HA 0.508 5.130 4.640 -0.029 0.000 0.240 33 D C 0.093 176.423 176.300 0.049 0.000 1.229 33 D CA 0.851 54.875 54.000 0.041 0.000 0.895 33 D CB 0.349 41.168 40.800 0.031 0.000 1.046 33 D HN 0.292 nan 8.370 nan 0.000 0.498 34 A N 3.909 126.762 122.820 0.056 0.000 2.435 34 A HA -0.098 4.205 4.320 -0.029 0.000 0.686 34 A C 0.911 178.546 177.584 0.086 0.000 0.138 34 A CA -0.323 51.749 52.037 0.059 0.000 0.025 34 A CB -0.699 18.337 19.000 0.060 0.000 3.973 34 A HN 0.392 nan 8.150 nan 0.000 0.548 35 Q N 0.633 120.468 119.800 0.059 0.000 2.197 35 Q HA -0.174 4.148 4.340 -0.029 0.000 0.207 35 Q C 2.245 178.371 176.000 0.209 0.000 0.984 35 Q CA 2.355 58.208 55.803 0.083 0.000 0.869 35 Q CB -0.326 28.289 28.738 -0.204 0.000 0.906 35 Q HN 1.354 nan 8.270 nan 0.000 0.426 36 S N -0.706 115.110 115.700 0.194 0.000 2.593 36 S HA 0.325 4.778 4.470 -0.029 0.000 0.217 36 S C 0.893 175.578 174.600 0.141 0.000 0.966 36 S CA 0.106 58.430 58.200 0.208 0.000 0.914 36 S CB 0.053 63.364 63.200 0.184 0.000 0.776 36 S HN 0.308 nan 8.310 nan 0.000 0.523 37 A N 3.498 126.389 122.820 0.118 0.000 2.483 37 A HA 0.420 4.723 4.320 -0.029 0.000 0.238 37 A C -0.455 177.179 177.584 0.083 0.000 1.070 37 A CA -1.230 50.859 52.037 0.086 0.000 0.770 37 A CB 0.103 19.147 19.000 0.073 0.000 1.008 37 A HN 0.270 nan 8.150 nan 0.000 0.497 38 P HA -0.111 nan 4.420 nan 0.000 0.217 38 P C 0.680 178.014 177.300 0.056 0.000 1.150 38 P CA 1.275 64.410 63.100 0.059 0.000 0.832 38 P CB 0.022 31.751 31.700 0.048 0.000 0.787 39 L N -1.254 119.998 121.223 0.048 0.000 2.791 39 L HA 0.291 4.613 4.340 -0.029 0.000 0.239 39 L C 1.116 177.993 176.870 0.011 0.000 1.203 39 L CA -0.506 54.356 54.840 0.036 0.000 1.002 39 L CB -0.389 41.689 42.059 0.032 0.000 1.295 39 L HN -0.205 nan 8.230 nan 0.000 0.504 40 R N 2.288 122.804 120.500 0.026 0.000 2.612 40 R HA 0.277 4.600 4.340 -0.029 0.000 0.273 40 R C -0.813 175.451 176.300 -0.060 0.000 1.376 40 R CA -0.056 56.030 56.100 -0.022 0.000 1.171 40 R CB -0.000 30.353 30.300 0.088 0.000 1.151 40 R HN 0.123 nan 8.270 nan 0.000 0.560 41 V N 0.899 120.691 119.914 -0.204 0.000 2.709 41 V HA 0.579 4.681 4.120 -0.029 0.000 0.308 41 V C -1.289 174.626 176.094 -0.297 0.000 1.062 41 V CA -1.093 61.146 62.300 -0.100 0.000 0.901 41 V CB 1.691 33.531 31.823 0.027 0.000 1.003 41 V HN 0.435 nan 8.190 nan 0.000 0.425 42 Y N 2.816 123.137 120.300 0.035 0.000 2.345 42 Y HA 0.653 5.185 4.550 -0.029 0.000 0.331 42 Y C 0.383 176.299 175.900 0.027 0.000 0.959 42 Y CA -0.935 57.166 58.100 0.002 0.000 1.204 42 Y CB 1.894 40.318 38.460 -0.061 0.000 1.135 42 Y HN 0.609 nan 8.280 nan 0.000 0.477 43 V N 3.302 123.301 119.914 0.142 0.000 2.843 43 V HA -0.003 4.099 4.120 -0.029 0.000 0.305 43 V C 0.724 176.854 176.094 0.060 0.000 1.065 43 V CA 0.380 62.734 62.300 0.090 0.000 1.116 43 V CB 1.584 33.453 31.823 0.078 0.000 0.968 43 V HN 0.927 nan 8.190 nan 0.000 0.487 44 E N 1.417 121.624 120.200 0.013 0.000 2.367 44 E HA 0.261 4.594 4.350 -0.029 0.000 0.204 44 E C 0.381 176.953 176.600 -0.047 0.000 0.840 44 E CA 0.115 56.486 56.400 -0.049 0.000 1.051 44 E CB 0.841 30.527 29.700 -0.023 0.000 1.051 44 E HN 0.803 nan 8.360 nan 0.000 0.509 45 E N -0.149 120.059 120.200 0.013 0.000 2.388 45 E HA 0.259 4.592 4.350 -0.029 0.000 0.281 45 E C -2.023 174.599 176.600 0.037 0.000 1.046 45 E CA -0.606 55.830 56.400 0.060 0.000 0.825 45 E CB 1.376 31.079 29.700 0.006 0.000 1.243 45 E HN -0.113 nan 8.360 nan 0.000 0.438 46 L N 2.962 124.244 121.223 0.099 0.000 2.343 46 L HA 0.440 4.762 4.340 -0.029 0.000 0.278 46 L C -0.787 176.090 176.870 0.011 0.000 0.996 46 L CA -0.460 54.373 54.840 -0.012 0.000 0.831 46 L CB 1.383 43.410 42.059 -0.053 0.000 1.232 46 L HN 0.376 nan 8.230 nan 0.000 0.413 47 K N 4.981 125.356 120.400 -0.041 0.000 2.478 47 K HA 0.437 4.740 4.320 -0.029 0.000 0.236 47 K C -2.493 174.079 176.600 -0.047 0.000 1.021 47 K CA -1.671 54.599 56.287 -0.029 0.000 1.010 47 K CB 1.554 34.037 32.500 -0.029 0.000 1.331 47 K HN 0.241 nan 8.250 nan 0.000 0.470 48 P HA -0.006 nan 4.420 nan 0.000 0.271 48 P C -0.019 177.271 177.300 -0.017 0.000 1.218 48 P CA -0.079 63.002 63.100 -0.032 0.000 0.780 48 P CB 0.611 32.309 31.700 -0.004 0.000 0.901 49 T N -1.000 113.548 114.554 -0.009 0.000 2.943 49 T HA 0.435 4.767 4.350 -0.029 0.000 0.284 49 T C -1.996 172.711 174.700 0.012 0.000 1.015 49 T CA -2.170 59.930 62.100 0.000 0.000 1.042 49 T CB 0.934 69.803 68.868 0.002 0.000 1.055 49 T HN 0.094 nan 8.240 nan 0.000 0.500 50 P HA 0.084 nan 4.420 nan 0.000 0.218 50 P C 1.681 178.991 177.300 0.017 0.000 1.149 50 P CA 0.872 63.979 63.100 0.011 0.000 0.817 50 P CB -0.328 31.375 31.700 0.006 0.000 0.785 51 G N -1.227 107.585 108.800 0.020 0.000 2.598 51 G HA2 0.137 4.080 3.960 -0.029 0.000 0.215 51 G HA3 0.137 4.080 3.960 -0.029 0.000 0.215 51 G C 1.153 176.078 174.900 0.041 0.000 1.131 51 G CA 0.637 45.752 45.100 0.025 0.000 0.785 51 G HN 0.448 nan 8.290 nan 0.000 0.539 52 G N -0.412 108.422 108.800 0.056 0.000 2.179 52 G HA2 -0.211 3.731 3.960 -0.029 0.000 0.220 52 G HA3 -0.211 3.731 3.960 -0.029 0.000 0.220 52 G C 0.131 175.133 174.900 0.170 0.000 0.990 52 G CA 0.177 45.337 45.100 0.100 0.000 0.646 52 G HN 0.431 nan 8.290 nan 0.000 0.517 53 D N -0.574 119.893 120.400 0.111 0.000 2.356 53 D HA 0.587 5.209 4.640 -0.029 0.000 0.258 53 D C 0.334 176.626 176.300 -0.013 0.000 1.279 53 D CA 0.258 54.319 54.000 0.101 0.000 1.016 53 D CB 0.951 41.777 40.800 0.044 0.000 1.107 53 D HN 0.493 nan 8.370 nan 0.000 0.544 54 L N 0.238 121.376 121.223 -0.141 0.000 2.752 54 L HA 0.154 4.477 4.340 -0.029 0.000 0.257 54 L C -0.903 175.825 176.870 -0.236 0.000 0.968 54 L CA -0.350 54.324 54.840 -0.276 0.000 0.953 54 L CB 1.344 43.013 42.059 -0.650 0.000 1.286 54 L HN 0.329 nan 8.230 nan 0.000 0.443 55 E N 4.271 124.381 120.200 -0.150 0.000 2.290 55 E HA 0.427 4.759 4.350 -0.029 0.000 0.277 55 E C -0.764 175.747 176.600 -0.150 0.000 1.035 55 E CA -0.412 55.913 56.400 -0.125 0.000 0.873 55 E CB 1.039 30.694 29.700 -0.076 0.000 1.029 55 E HN 0.630 nan 8.360 nan 0.000 0.419 56 I N 4.888 125.363 120.570 -0.158 0.000 2.362 56 I HA 0.309 4.461 4.170 -0.029 0.000 0.289 56 I C -1.526 174.532 176.117 -0.098 0.000 0.994 56 I CA -0.689 60.510 61.300 -0.167 0.000 1.158 56 I CB 0.799 38.636 38.000 -0.271 0.000 1.315 56 I HN 0.481 nan 8.210 nan 0.000 0.451 57 L N 7.939 129.121 121.223 -0.069 0.000 2.264 57 L HA 0.582 4.905 4.340 -0.029 0.000 0.289 57 L C -0.499 176.359 176.870 -0.019 0.000 1.044 57 L CA -0.782 54.036 54.840 -0.036 0.000 0.807 57 L CB 1.097 43.141 42.059 -0.025 0.000 1.192 57 L HN 0.664 nan 8.230 nan 0.000 0.425 58 L N 1.664 122.888 121.223 0.002 0.000 2.250 58 L HA 0.737 5.059 4.340 -0.029 0.000 0.252 58 L C -0.843 176.066 176.870 0.066 0.000 1.054 58 L CA -0.698 54.167 54.840 0.041 0.000 0.856 58 L CB 1.594 43.681 42.059 0.046 0.000 1.443 58 L HN 0.472 nan 8.230 nan 0.000 0.427 59 Q N -0.188 119.685 119.800 0.123 0.000 2.397 59 Q HA 0.627 4.949 4.340 -0.029 0.000 0.275 59 Q C -1.594 174.545 176.000 0.231 0.000 1.090 59 Q CA -0.896 54.990 55.803 0.139 0.000 0.809 59 Q CB 2.873 31.676 28.738 0.110 0.000 1.362 59 Q HN 0.633 nan 8.270 nan 0.000 0.431 60 K N 1.858 122.371 120.400 0.188 0.000 2.615 60 K HA 0.162 4.465 4.320 -0.029 0.000 0.249 60 K C -1.552 175.175 176.600 0.211 0.000 0.977 60 K CA -0.565 55.856 56.287 0.223 0.000 0.833 60 K CB 1.197 33.780 32.500 0.139 0.000 1.208 60 K HN 0.642 nan 8.250 nan 0.000 0.443 61 W N 5.835 127.188 121.300 0.088 0.000 2.322 61 W HA 0.008 4.655 4.660 -0.022 0.000 0.328 61 W C -0.308 176.239 176.519 0.047 0.000 1.395 61 W CA 0.969 58.341 57.345 0.046 0.000 1.267 61 W CB 0.763 30.251 29.460 0.046 0.000 1.259 61 W HN 0.856 nan 8.180 nan 0.000 0.560 62 E N 2.845 122.798 120.200 -0.412 0.000 2.940 62 E HA -0.055 4.278 4.350 -0.029 0.000 0.203 62 E C 0.802 177.208 176.600 -0.323 0.000 0.995 62 E CA -0.215 56.046 56.400 -0.233 0.000 1.396 62 E CB 0.430 30.047 29.700 -0.139 0.000 1.310 62 E HN 0.438 nan 8.360 nan 0.000 0.613 63 N N -0.097 118.309 118.700 -0.490 0.000 2.477 63 N HA 0.079 4.802 4.740 -0.029 0.000 0.167 63 N C 1.401 176.571 175.510 -0.568 0.000 1.351 63 N CA 0.790 53.619 53.050 -0.368 0.000 1.087 63 N CB 0.217 38.569 38.487 -0.224 0.000 1.263 63 N HN 0.084 nan 8.380 nan 0.000 0.408 64 G N 0.668 109.172 108.800 -0.495 0.000 2.777 64 G HA2 0.109 4.052 3.960 -0.029 0.000 0.211 64 G HA3 0.109 4.052 3.960 -0.029 0.000 0.211 64 G C 0.314 174.584 174.900 -1.050 0.000 1.149 64 G CA 0.392 45.157 45.100 -0.558 0.000 0.785 64 G HN 0.220 nan 8.290 nan 0.000 0.536 65 K N -0.498 119.342 120.400 -0.933 0.000 2.208 65 K HA 0.455 4.758 4.320 -0.029 0.000 0.247 65 K C -0.774 175.560 176.600 -0.442 0.000 0.953 65 K CA -0.885 55.080 56.287 -0.535 0.000 0.837 65 K CB 2.074 34.405 32.500 -0.281 0.000 1.131 65 K HN -0.071 nan 8.250 nan 0.000 0.431 66 c N 2.266 120.800 118.600 -0.111 0.000 2.629 66 c HA 0.410 4.963 4.570 -0.029 0.000 0.410 66 c C 0.462 174.528 174.090 -0.039 0.000 1.339 66 c CA -0.458 55.876 56.329 0.009 0.000 1.810 66 c CB -0.875 41.669 42.510 0.056 0.000 2.549 66 c HN 0.712 nan 8.230 nan 0.000 0.589 67 A N 2.996 125.805 122.820 -0.018 0.000 2.318 67 A HA 0.702 5.005 4.320 -0.029 0.000 0.317 67 A C -0.088 177.502 177.584 0.010 0.000 1.159 67 A CA -0.250 51.773 52.037 -0.023 0.000 0.799 67 A CB 0.540 19.514 19.000 -0.043 0.000 1.194 67 A HN 1.067 nan 8.150 nan 0.000 0.479 68 Q N 2.170 121.972 119.800 0.002 0.000 2.332 68 Q HA 0.530 4.852 4.340 -0.029 0.000 0.263 68 Q C -0.325 175.680 176.000 0.007 0.000 0.979 68 Q CA -0.068 55.741 55.803 0.009 0.000 0.885 68 Q CB 0.277 29.015 28.738 0.000 0.000 1.218 68 Q HN 0.699 nan 8.270 nan 0.000 0.405 69 K N 1.455 121.862 120.400 0.012 0.000 2.318 69 K HA 0.527 4.830 4.320 -0.029 0.000 0.249 69 K C -0.962 175.634 176.600 -0.006 0.000 0.942 69 K CA -0.855 55.435 56.287 0.005 0.000 0.808 69 K CB 2.230 34.739 32.500 0.015 0.000 1.189 69 K HN 0.670 nan 8.250 nan 0.000 0.428 70 K N 2.574 122.967 120.400 -0.013 0.000 2.425 70 K HA 0.461 4.763 4.320 -0.029 0.000 0.259 70 K C -0.369 176.213 176.600 -0.030 0.000 0.978 70 K CA -0.402 55.870 56.287 -0.025 0.000 0.883 70 K CB 1.168 33.654 32.500 -0.023 0.000 1.110 70 K HN 0.426 nan 8.250 nan 0.000 0.436 71 I N 4.853 125.395 120.570 -0.047 0.000 2.330 71 I HA 0.207 4.359 4.170 -0.029 0.000 0.286 71 I C -0.229 175.843 176.117 -0.075 0.000 1.025 71 I CA -0.990 60.277 61.300 -0.055 0.000 1.197 71 I CB 0.745 38.706 38.000 -0.065 0.000 1.358 71 I HN 0.393 nan 8.210 nan 0.000 0.467 72 I N 6.108 126.646 120.570 -0.053 0.000 2.452 72 I HA 0.197 4.349 4.170 -0.029 0.000 0.287 72 I C 0.647 176.734 176.117 -0.049 0.000 1.079 72 I CA 0.551 61.818 61.300 -0.054 0.000 1.387 72 I CB 1.007 38.990 38.000 -0.028 0.000 1.404 72 I HN 0.585 nan 8.210 nan 0.000 0.522 73 A N 6.660 129.430 122.820 -0.084 0.000 2.267 73 A HA 0.596 4.899 4.320 -0.029 0.000 0.315 73 A C -0.271 177.368 177.584 0.093 0.000 1.297 73 A CA -0.636 51.374 52.037 -0.044 0.000 0.865 73 A CB 0.166 19.034 19.000 -0.219 0.000 1.165 73 A HN 0.701 nan 8.150 nan 0.000 0.513 74 E N 1.587 121.885 120.200 0.163 0.000 2.277 74 E HA 0.359 4.692 4.350 -0.029 0.000 0.274 74 E C -0.213 176.541 176.600 0.256 0.000 1.022 74 E CA -0.778 55.727 56.400 0.176 0.000 0.853 74 E CB 1.119 30.870 29.700 0.085 0.000 1.086 74 E HN 0.682 nan 8.360 nan 0.000 0.397 75 K N 0.313 120.828 120.400 0.192 0.000 2.319 75 K HA 0.199 4.501 4.320 -0.029 0.000 0.265 75 K C -0.065 176.500 176.600 -0.059 0.000 1.000 75 K CA -0.378 55.917 56.287 0.014 0.000 0.943 75 K CB 0.608 33.121 32.500 0.022 0.000 0.950 75 K HN 0.515 nan 8.250 nan 0.000 0.485 76 T N -2.815 111.641 114.554 -0.163 0.000 2.773 76 T HA 0.478 4.811 4.350 -0.029 0.000 0.278 76 T C 1.320 175.949 174.700 -0.118 0.000 1.011 76 T CA -0.295 61.737 62.100 -0.114 0.000 1.014 76 T CB 0.971 69.767 68.868 -0.120 0.000 1.293 76 T HN 0.596 nan 8.240 nan 0.000 0.554 77 E N -0.032 120.119 120.200 -0.083 0.000 2.160 77 E HA 0.051 4.384 4.350 -0.029 0.000 0.195 77 E C 1.032 177.580 176.600 -0.087 0.000 0.991 77 E CA 1.084 57.443 56.400 -0.069 0.000 0.810 77 E CB -0.681 28.990 29.700 -0.047 0.000 0.742 77 E HN 0.658 nan 8.360 nan 0.000 0.466 78 I N 0.559 121.058 120.570 -0.118 0.000 2.365 78 I HA 0.175 4.327 4.170 -0.029 0.000 0.291 78 I C -1.837 174.148 176.117 -0.219 0.000 1.004 78 I CA -2.070 59.151 61.300 -0.131 0.000 1.311 78 I CB 1.539 39.474 38.000 -0.110 0.000 1.401 78 I HN -0.049 nan 8.210 nan 0.000 0.491 79 P HA -0.072 nan 4.420 nan 0.000 0.218 79 P C 1.032 178.149 177.300 -0.305 0.000 1.149 79 P CA 0.917 63.899 63.100 -0.196 0.000 0.817 79 P CB 0.438 32.104 31.700 -0.057 0.000 0.785 80 A N -1.312 121.391 122.820 -0.195 0.000 2.275 80 A HA 0.217 4.520 4.320 -0.029 0.000 0.212 80 A C 0.615 178.115 177.584 -0.139 0.000 1.201 80 A CA 0.226 52.215 52.037 -0.079 0.000 0.843 80 A CB -0.195 18.813 19.000 0.013 0.000 0.873 80 A HN 0.022 nan 8.150 nan 0.000 0.492 81 V N 0.559 120.263 119.914 -0.351 0.000 2.459 81 V HA 0.557 4.659 4.120 -0.029 0.000 0.295 81 V C -0.883 174.892 176.094 -0.532 0.000 1.029 81 V CA -0.418 61.735 62.300 -0.245 0.000 0.874 81 V CB 0.932 32.676 31.823 -0.132 0.000 0.985 81 V HN 0.335 nan 8.190 nan 0.000 0.438 82 F N 2.153 122.096 119.950 -0.010 0.000 2.579 82 F HA 0.792 5.301 4.527 -0.030 0.000 0.324 82 F C 0.408 176.201 175.800 -0.012 0.000 1.058 82 F CA -0.809 57.179 58.000 -0.020 0.000 0.944 82 F CB 1.757 40.731 39.000 -0.043 0.000 1.245 82 F HN 0.416 nan 8.300 nan 0.000 0.477 83 K N 2.448 122.946 120.400 0.163 0.000 2.244 83 K HA 0.881 5.183 4.320 -0.029 0.000 0.260 83 K C -1.008 175.644 176.600 0.087 0.000 0.951 83 K CA -0.566 55.776 56.287 0.092 0.000 0.826 83 K CB 1.006 33.538 32.500 0.052 0.000 1.108 83 K HN 0.759 nan 8.250 nan 0.000 0.433 84 I N -2.570 118.037 120.570 0.061 0.000 3.206 84 I HA 0.771 4.923 4.170 -0.029 0.000 0.313 84 I C -0.963 175.172 176.117 0.030 0.000 1.103 84 I CA -0.945 60.377 61.300 0.037 0.000 0.985 84 I CB 2.841 40.855 38.000 0.024 0.000 1.240 84 I HN 0.486 nan 8.210 nan 0.000 0.464 85 D N 2.349 122.762 120.400 0.020 0.000 2.429 85 D HA 0.735 5.358 4.640 -0.029 0.000 0.255 85 D C -1.217 175.092 176.300 0.015 0.000 1.257 85 D CA 0.026 54.037 54.000 0.019 0.000 0.890 85 D CB 1.159 41.968 40.800 0.016 0.000 1.267 85 D HN 1.067 nan 8.370 nan 0.000 0.521 86 A N 1.867 124.699 122.820 0.019 0.000 2.599 86 A HA 0.530 4.833 4.320 -0.029 0.000 0.294 86 A C 0.091 177.691 177.584 0.027 0.000 1.055 86 A CA -0.620 51.428 52.037 0.018 0.000 0.683 86 A CB 0.488 19.494 19.000 0.010 0.000 1.278 86 A HN 0.530 nan 8.150 nan 0.000 0.412 87 L N 0.537 121.777 121.223 0.029 0.000 3.976 87 L HA -0.341 3.982 4.340 -0.029 0.000 0.418 87 L C 0.554 177.445 176.870 0.036 0.000 1.177 87 L CA 0.986 55.847 54.840 0.037 0.000 0.968 87 L CB -2.029 40.057 42.059 0.046 0.000 1.933 87 L HN 1.043 nan 8.230 nan 0.000 0.976 88 N N -1.785 116.933 118.700 0.030 0.000 2.708 88 N HA -0.180 4.542 4.740 -0.029 0.000 0.251 88 N C 0.035 175.564 175.510 0.032 0.000 1.123 88 N CA 1.274 54.341 53.050 0.028 0.000 0.739 88 N CB -0.349 38.154 38.487 0.027 0.000 1.113 88 N HN 0.593 nan 8.380 nan 0.000 0.561 89 E N 0.117 120.339 120.200 0.037 0.000 2.235 89 E HA 0.360 4.693 4.350 -0.029 0.000 0.265 89 E C 0.470 177.094 176.600 0.040 0.000 0.940 89 E CA -0.559 55.866 56.400 0.043 0.000 0.819 89 E CB 1.087 30.821 29.700 0.057 0.000 1.206 89 E HN 0.420 nan 8.360 nan 0.000 0.409 90 N N 0.075 118.801 118.700 0.043 0.000 2.184 90 N HA 0.122 4.844 4.740 -0.029 0.000 0.234 90 N C -0.589 174.952 175.510 0.052 0.000 1.282 90 N CA -0.198 52.876 53.050 0.041 0.000 0.877 90 N CB 0.935 39.441 38.487 0.032 0.000 1.184 90 N HN 0.133 nan 8.380 nan 0.000 0.510 91 K N 0.413 120.853 120.400 0.066 0.000 2.565 91 K HA 0.365 4.668 4.320 -0.029 0.000 0.251 91 K C -1.786 174.884 176.600 0.116 0.000 0.956 91 K CA -0.571 55.765 56.287 0.083 0.000 0.809 91 K CB 2.809 35.347 32.500 0.064 0.000 1.267 91 K HN -0.127 nan 8.250 nan 0.000 0.438 92 V N 5.209 125.214 119.914 0.151 0.000 2.398 92 V HA 0.431 4.534 4.120 -0.029 0.000 0.286 92 V C -0.723 175.515 176.094 0.241 0.000 1.026 92 V CA -0.840 61.571 62.300 0.185 0.000 0.868 92 V CB 1.326 33.194 31.823 0.074 0.000 0.982 92 V HN 0.468 nan 8.190 nan 0.000 0.443 93 L N 6.131 127.493 121.223 0.231 0.000 2.343 93 L HA 0.515 4.837 4.340 -0.029 0.000 0.278 93 L C -0.136 176.867 176.870 0.221 0.000 0.996 93 L CA -0.699 54.255 54.840 0.191 0.000 0.831 93 L CB 1.220 43.350 42.059 0.119 0.000 1.232 93 L HN 0.289 nan 8.230 nan 0.000 0.413 94 V N 4.916 124.955 119.914 0.208 0.000 2.439 94 V HA 0.032 4.135 4.120 -0.029 0.000 0.271 94 V C 1.416 177.576 176.094 0.110 0.000 1.040 94 V CA -0.152 62.245 62.300 0.161 0.000 1.002 94 V CB 1.363 33.271 31.823 0.142 0.000 1.000 94 V HN 0.567 nan 8.190 nan 0.000 0.477 95 L N 3.108 124.398 121.223 0.110 0.000 2.270 95 L HA 0.321 4.644 4.340 -0.029 0.000 0.210 95 L C 0.608 177.521 176.870 0.072 0.000 1.104 95 L CA 1.148 56.039 54.840 0.086 0.000 0.804 95 L CB -0.437 41.680 42.059 0.095 0.000 0.937 95 L HN 0.856 nan 8.230 nan 0.000 0.450 96 D N -2.758 117.676 120.400 0.057 0.000 2.842 96 D HA 0.356 4.979 4.640 -0.029 0.000 0.248 96 D C -1.029 175.208 176.300 -0.106 0.000 1.140 96 D CA -0.111 53.914 54.000 0.041 0.000 0.728 96 D CB 1.107 42.021 40.800 0.190 0.000 1.595 96 D HN -0.169 nan 8.370 nan 0.000 0.450 97 T N 0.466 114.816 114.554 -0.341 0.000 2.827 97 T HA 0.436 4.769 4.350 -0.029 0.000 0.328 97 T C -1.389 172.803 174.700 -0.848 0.000 1.598 97 T CA -0.207 61.430 62.100 -0.772 0.000 1.043 97 T CB 1.081 69.581 68.868 -0.613 0.000 1.447 97 T HN 0.393 nan 8.240 nan 0.000 0.491 98 D N 0.843 120.698 120.400 -0.909 0.000 2.469 98 D HA 0.150 4.772 4.640 -0.029 0.000 0.215 98 D C 0.798 177.020 176.300 -0.130 0.000 1.154 98 D CA -0.068 53.695 54.000 -0.395 0.000 0.832 98 D CB -0.360 40.381 40.800 -0.098 0.000 1.008 98 D HN 0.667 nan 8.370 nan 0.000 0.506 99 Y N 0.099 120.393 120.300 -0.009 0.000 3.062 99 Y HA -0.429 4.105 4.550 -0.027 0.000 0.481 99 Y C 2.378 178.326 175.900 0.080 0.000 1.129 99 Y CA 2.363 60.533 58.100 0.117 0.000 2.748 99 Y CB -1.719 36.782 38.460 0.068 0.000 0.834 99 Y HN 0.396 nan 8.280 nan 0.000 0.534 100 K N 0.250 120.748 120.400 0.165 0.000 2.262 100 K HA 0.164 4.466 4.320 -0.029 0.000 0.200 100 K C 1.605 178.199 176.600 -0.012 0.000 1.049 100 K CA 1.635 57.954 56.287 0.054 0.000 0.979 100 K CB -0.115 32.426 32.500 0.069 0.000 0.773 100 K HN 0.624 nan 8.250 nan 0.000 0.474 101 K N -2.046 118.395 120.400 0.069 0.000 2.509 101 K HA 0.218 4.521 4.320 -0.029 0.000 0.205 101 K C 0.125 176.906 176.600 0.303 0.000 1.336 101 K CA 0.001 56.365 56.287 0.128 0.000 0.912 101 K CB 0.485 33.106 32.500 0.202 0.000 1.568 101 K HN 0.465 nan 8.250 nan 0.000 0.475 102 Y N 0.391 120.867 120.300 0.292 0.000 2.524 102 Y HA 0.762 5.295 4.550 -0.029 0.000 0.344 102 Y C -1.139 174.963 175.900 0.337 0.000 1.012 102 Y CA -1.503 56.818 58.100 0.368 0.000 1.068 102 Y CB 1.421 39.985 38.460 0.173 0.000 1.249 102 Y HN -0.052 nan 8.280 nan 0.000 0.468 103 L N 4.689 125.999 121.223 0.146 0.000 2.476 103 L HA 0.528 4.851 4.340 -0.029 0.000 0.269 103 L C -1.910 174.965 176.870 0.009 0.000 0.965 103 L CA -0.641 54.074 54.840 -0.208 0.000 0.845 103 L CB 1.558 43.153 42.059 -0.773 0.000 1.259 103 L HN 0.806 nan 8.230 nan 0.000 0.403 104 L N 5.609 126.900 121.223 0.113 0.000 2.289 104 L HA 0.609 4.931 4.340 -0.029 0.000 0.285 104 L C -0.550 176.432 176.870 0.187 0.000 1.049 104 L CA -0.518 54.423 54.840 0.168 0.000 0.804 104 L CB 1.249 43.463 42.059 0.258 0.000 1.195 104 L HN 0.601 nan 8.230 nan 0.000 0.428 105 F N 1.593 121.563 119.950 0.034 0.000 2.685 105 F HA 0.821 5.338 4.527 -0.015 0.000 0.315 105 F C -1.239 174.597 175.800 0.060 0.000 1.126 105 F CA -0.930 57.079 58.000 0.015 0.000 0.950 105 F CB 1.629 40.589 39.000 -0.067 0.000 1.360 105 F HN 0.384 nan 8.300 nan 0.000 0.469 106 c N 2.423 121.197 118.600 0.289 0.000 2.985 106 c HA 0.781 5.333 4.570 -0.029 0.000 0.332 106 c C -0.635 173.628 174.090 0.287 0.000 1.164 106 c CA -0.850 55.538 56.329 0.099 0.000 1.347 106 c CB 1.736 44.289 42.510 0.072 0.000 1.764 106 c HN 0.968 nan 8.230 nan 0.000 0.489 107 M N 2.178 121.891 119.600 0.188 0.000 2.591 107 M HA 0.937 5.400 4.480 -0.029 0.000 0.306 107 M C -0.999 175.363 176.300 0.103 0.000 1.190 107 M CA -0.246 55.169 55.300 0.192 0.000 0.889 107 M CB 2.239 34.980 32.600 0.235 0.000 1.728 107 M HN 0.819 nan 8.290 nan 0.000 0.458 108 E N 0.519 120.771 120.200 0.087 0.000 2.416 108 E HA 0.374 4.707 4.350 -0.029 0.000 0.280 108 E C -1.950 174.680 176.600 0.051 0.000 1.055 108 E CA -1.058 55.377 56.400 0.058 0.000 0.825 108 E CB 1.367 31.095 29.700 0.047 0.000 1.312 108 E HN 0.702 nan 8.360 nan 0.000 0.452 109 N N 0.878 119.601 118.700 0.039 0.000 2.425 109 N HA 0.092 4.814 4.740 -0.029 0.000 0.268 109 N C 0.303 175.829 175.510 0.027 0.000 0.991 109 N CA 0.092 53.162 53.050 0.033 0.000 0.931 109 N CB 1.743 40.248 38.487 0.029 0.000 1.130 109 N HN 0.614 nan 8.380 nan 0.000 0.493 110 S N 2.350 118.065 115.700 0.025 0.000 2.515 110 S HA -0.033 4.419 4.470 -0.029 0.000 0.231 110 S C 1.632 176.241 174.600 0.016 0.000 0.987 110 S CA 0.595 58.807 58.200 0.020 0.000 0.936 110 S CB 0.023 63.233 63.200 0.018 0.000 0.766 110 S HN 0.553 nan 8.310 nan 0.000 0.528 111 A N 1.157 123.986 122.820 0.016 0.000 2.016 111 A HA 0.165 4.467 4.320 -0.029 0.000 0.217 111 A C 1.157 178.749 177.584 0.014 0.000 1.162 111 A CA 0.657 52.702 52.037 0.014 0.000 0.662 111 A CB 0.038 19.046 19.000 0.014 0.000 0.812 111 A HN 0.420 nan 8.150 nan 0.000 0.450 112 E N -0.968 119.242 120.200 0.016 0.000 3.626 112 E HA 0.145 4.478 4.350 -0.029 0.000 0.245 112 E C -2.325 174.286 176.600 0.018 0.000 1.236 112 E CA -1.309 55.100 56.400 0.016 0.000 1.072 112 E CB 1.065 30.775 29.700 0.017 0.000 1.309 112 E HN 0.334 nan 8.360 nan 0.000 0.400 113 P HA -0.120 nan 4.420 nan 0.000 0.221 113 P C 1.235 178.544 177.300 0.016 0.000 1.150 113 P CA 0.838 63.948 63.100 0.017 0.000 0.800 113 P CB 0.873 32.581 31.700 0.014 0.000 0.787 114 E N 0.364 120.574 120.200 0.016 0.000 2.016 114 E HA -0.131 4.201 4.350 -0.029 0.000 0.190 114 E C 2.007 178.623 176.600 0.026 0.000 0.985 114 E CA 1.008 57.419 56.400 0.018 0.000 0.802 114 E CB -0.160 29.552 29.700 0.021 0.000 0.762 114 E HN 0.273 nan 8.360 nan 0.000 0.448 115 Q N -0.260 119.556 119.800 0.026 0.000 2.482 115 Q HA 0.031 4.354 4.340 -0.029 0.000 0.209 115 Q C 1.135 177.152 176.000 0.029 0.000 0.961 115 Q CA 0.414 56.234 55.803 0.030 0.000 0.945 115 Q CB 0.512 29.264 28.738 0.023 0.000 1.012 115 Q HN 0.054 nan 8.270 nan 0.000 0.515 116 S N -0.040 115.676 115.700 0.027 0.000 2.603 116 S HA 0.117 4.570 4.470 -0.029 0.000 0.232 116 S C 0.101 174.718 174.600 0.029 0.000 1.016 116 S CA -0.405 57.812 58.200 0.029 0.000 0.976 116 S CB 0.507 63.725 63.200 0.029 0.000 0.921 116 S HN 0.160 nan 8.310 nan 0.000 0.516 117 L N 3.170 124.406 121.223 0.022 0.000 2.313 117 L HA 0.635 4.958 4.340 -0.029 0.000 0.282 117 L C -0.223 176.650 176.870 0.004 0.000 1.092 117 L CA -0.041 54.807 54.840 0.014 0.000 0.831 117 L CB 0.210 42.270 42.059 0.002 0.000 1.159 117 L HN 0.133 nan 8.230 nan 0.000 0.442 118 A N 4.832 127.653 122.820 0.002 0.000 2.371 118 A HA 0.766 5.069 4.320 -0.029 0.000 0.311 118 A C -0.872 176.667 177.584 -0.076 0.000 1.068 118 A CA -0.570 51.452 52.037 -0.024 0.000 0.744 118 A CB 1.064 20.056 19.000 -0.014 0.000 1.239 118 A HN 0.772 nan 8.150 nan 0.000 0.435 119 c N 0.540 119.092 118.600 -0.080 0.000 2.719 119 c HA 0.864 5.416 4.570 -0.029 0.000 0.327 119 c C -0.221 173.797 174.090 -0.121 0.000 1.238 119 c CA -0.539 55.713 56.329 -0.130 0.000 1.727 119 c CB 1.607 44.121 42.510 0.007 0.000 2.256 119 c HN 0.913 nan 8.230 nan 0.000 0.489 120 Q N -0.212 119.351 119.800 -0.396 0.000 2.416 120 Q HA 0.421 4.743 4.340 -0.029 0.000 0.281 120 Q C -1.428 174.218 176.000 -0.590 0.000 1.067 120 Q CA -0.397 55.111 55.803 -0.492 0.000 0.809 120 Q CB 2.339 30.692 28.738 -0.640 0.000 1.418 120 Q HN 0.832 nan 8.270 nan 0.000 0.411 121 C N 3.286 121.955 119.300 -1.053 0.000 2.285 121 C HA 0.609 5.051 4.460 -0.029 0.000 0.335 121 C C -0.477 174.388 174.990 -0.208 0.000 1.267 121 C CA -0.300 58.323 59.018 -0.658 0.000 1.762 121 C CB -0.976 26.185 27.740 -0.965 0.000 2.365 121 C HN 0.649 nan 8.230 nan 0.000 0.527 122 L N 7.074 128.303 121.223 0.010 0.000 2.325 122 L HA 0.777 5.100 4.340 -0.029 0.000 0.278 122 L C 0.131 177.280 176.870 0.464 0.000 1.023 122 L CA -0.424 54.539 54.840 0.206 0.000 0.811 122 L CB 1.635 43.720 42.059 0.043 0.000 1.249 122 L HN 0.637 nan 8.230 nan 0.000 0.431 123 V N -0.246 120.000 119.914 0.553 0.000 3.074 123 V HA 0.579 4.681 4.120 -0.029 0.000 0.314 123 V C 0.501 176.824 176.094 0.382 0.000 1.117 123 V CA -0.898 61.694 62.300 0.488 0.000 1.014 123 V CB 2.286 34.273 31.823 0.274 0.000 1.057 123 V HN 0.674 nan 8.190 nan 0.000 0.438 124 R N 0.652 121.171 120.500 0.031 0.000 2.140 124 R HA 0.167 4.489 4.340 -0.029 0.000 0.213 124 R C 0.935 177.278 176.300 0.073 0.000 1.059 124 R CA 1.330 57.278 56.100 -0.254 0.000 1.000 124 R CB -0.147 29.906 30.300 -0.411 0.000 0.910 124 R HN 0.991 nan 8.270 nan 0.000 0.455 125 T N -0.522 114.095 114.554 0.104 0.000 2.940 125 T HA 0.401 4.733 4.350 -0.029 0.000 0.288 125 T C -2.629 171.990 174.700 -0.133 0.000 1.033 125 T CA -2.215 59.916 62.100 0.052 0.000 1.033 125 T CB 2.717 71.580 68.868 -0.008 0.000 1.079 125 T HN -0.116 nan 8.240 nan 0.000 0.496 126 P HA 0.328 nan 4.420 nan 0.000 0.226 126 P C -0.715 176.440 177.300 -0.242 0.000 1.783 126 P CA -0.000 62.722 63.100 -0.629 0.000 0.980 126 P CB -0.420 30.798 31.700 -0.804 0.000 1.967 127 E N -0.556 119.573 120.200 -0.118 0.000 2.383 127 E HA 0.275 4.608 4.350 -0.029 0.000 0.275 127 E C -0.985 175.613 176.600 -0.003 0.000 0.918 127 E CA -1.306 55.065 56.400 -0.049 0.000 0.764 127 E CB 2.619 32.299 29.700 -0.033 0.000 1.252 127 E HN -0.186 nan 8.360 nan 0.000 0.449 128 V N 2.740 122.657 119.914 0.005 0.000 2.341 128 V HA -0.019 4.083 4.120 -0.029 0.000 0.248 128 V C -0.464 175.642 176.094 0.020 0.000 1.107 128 V CA 0.285 62.597 62.300 0.019 0.000 1.069 128 V CB -0.112 31.720 31.823 0.014 0.000 1.177 128 V HN 0.559 nan 8.190 nan 0.000 0.492 129 D N 4.743 125.164 120.400 0.034 0.000 2.346 129 D HA 0.140 4.762 4.640 -0.029 0.000 0.260 129 D C 1.080 177.387 176.300 0.012 0.000 1.252 129 D CA 0.878 54.898 54.000 0.033 0.000 0.895 129 D CB 1.671 42.512 40.800 0.068 0.000 1.097 129 D HN 0.701 nan 8.370 nan 0.000 0.489 130 D N 3.861 124.263 120.400 0.003 0.000 2.183 130 D HA -0.149 4.474 4.640 -0.029 0.000 0.203 130 D C 1.414 177.698 176.300 -0.027 0.000 0.969 130 D CA 0.700 54.696 54.000 -0.007 0.000 0.842 130 D CB -0.073 nan 40.800 nan 0.000 0.957 130 D HN 0.439 nan 8.370 nan 0.000 0.484 131 E N 0.243 120.418 120.200 -0.041 0.000 2.208 131 E HA 0.066 4.399 4.350 -0.029 0.000 0.193 131 E C 2.546 179.040 176.600 -0.178 0.000 0.988 131 E CA 0.981 57.330 56.400 -0.086 0.000 0.828 131 E CB -0.403 29.254 29.700 -0.072 0.000 0.763 131 E HN 0.568 nan 8.360 nan 0.000 0.478 132 A N 1.207 123.933 122.820 -0.157 0.000 1.897 132 A HA -0.090 4.213 4.320 -0.029 0.000 0.215 132 A C 2.180 179.710 177.584 -0.090 0.000 1.181 132 A CA 1.088 52.996 52.037 -0.216 0.000 0.620 132 A CB -0.232 18.755 19.000 -0.022 0.000 0.821 132 A HN 0.073 nan 8.150 nan 0.000 0.443 133 M N -0.290 119.299 119.600 -0.018 0.000 2.175 133 M HA -0.083 4.379 4.480 -0.029 0.000 0.264 133 M C 1.860 178.200 176.300 0.066 0.000 1.063 133 M CA 1.255 56.592 55.300 0.061 0.000 1.119 133 M CB -1.384 31.244 32.600 0.045 0.000 1.377 133 M HN 0.526 nan 8.290 nan 0.000 0.415 134 E N 0.091 120.288 120.200 -0.005 0.000 2.110 134 E HA -0.196 4.136 4.350 -0.029 0.000 0.193 134 E C 2.038 178.623 176.600 -0.025 0.000 0.988 134 E CA 1.124 57.512 56.400 -0.020 0.000 0.804 134 E CB 0.019 29.695 29.700 -0.040 0.000 0.745 134 E HN 0.499 nan 8.360 nan 0.000 0.458 135 K N -0.055 120.310 120.400 -0.059 0.000 2.062 135 K HA -0.109 4.193 4.320 -0.029 0.000 0.205 135 K C 1.986 178.617 176.600 0.051 0.000 1.051 135 K CA 0.733 56.988 56.287 -0.053 0.000 0.941 135 K CB -0.194 32.187 32.500 -0.199 0.000 0.719 135 K HN 0.042 nan 8.250 nan 0.000 0.440 136 F N 2.761 122.665 119.950 -0.077 0.000 2.095 136 F HA -0.256 4.238 4.527 -0.054 0.000 0.298 136 F C 1.845 177.614 175.800 -0.051 0.000 1.104 136 F CA 1.779 59.750 58.000 -0.047 0.000 1.232 136 F CB -0.447 38.530 39.000 -0.039 0.000 0.987 136 F HN 0.044 nan 8.300 nan 0.000 0.475 137 D N -0.474 119.904 120.400 -0.038 0.000 2.178 137 D HA -0.144 4.479 4.640 -0.029 0.000 0.202 137 D C 1.984 178.200 176.300 -0.140 0.000 0.974 137 D CA 1.041 54.960 54.000 -0.135 0.000 0.841 137 D CB 0.071 40.837 40.800 -0.056 0.000 0.953 137 D HN -0.002 nan 8.370 nan 0.000 0.478 138 K N 0.151 120.498 120.400 -0.087 0.000 2.116 138 K HA 0.185 4.488 4.320 -0.029 0.000 0.203 138 K C 1.909 178.458 176.600 -0.085 0.000 1.052 138 K CA 0.898 57.141 56.287 -0.073 0.000 0.952 138 K CB -0.812 31.663 32.500 -0.042 0.000 0.729 138 K HN 0.130 nan 8.250 nan 0.000 0.446 139 A N 0.611 123.376 122.820 -0.092 0.000 1.972 139 A HA -0.120 4.182 4.320 -0.029 0.000 0.219 139 A C 1.908 179.389 177.584 -0.173 0.000 1.169 139 A CA 1.320 53.298 52.037 -0.099 0.000 0.635 139 A CB -0.374 18.593 19.000 -0.055 0.000 0.810 139 A HN 0.145 nan 8.150 nan 0.000 0.446 140 L N -1.165 119.892 121.223 -0.275 0.000 2.375 140 L HA 0.126 4.448 4.340 -0.029 0.000 0.215 140 L C 2.048 178.793 176.870 -0.208 0.000 1.108 140 L CA 1.376 56.027 54.840 -0.315 0.000 0.830 140 L CB -0.443 41.326 42.059 -0.484 0.000 0.959 140 L HN 0.236 nan 8.230 nan 0.000 0.457 141 K N -0.196 120.109 120.400 -0.159 0.000 2.281 141 K HA -0.023 4.279 4.320 -0.029 0.000 0.203 141 K C 1.377 177.915 176.600 -0.102 0.000 1.046 141 K CA 1.171 57.387 56.287 -0.119 0.000 0.938 141 K CB -0.024 32.423 32.500 -0.089 0.000 0.737 141 K HN 0.280 nan 8.250 nan 0.000 0.458 142 A N -0.094 122.666 122.820 -0.099 0.000 2.606 142 A HA 0.306 4.609 4.320 -0.029 0.000 0.290 142 A C -0.393 177.138 177.584 -0.088 0.000 1.174 142 A CA -0.462 51.526 52.037 -0.081 0.000 0.958 142 A CB 0.201 19.166 19.000 -0.058 0.000 1.194 142 A HN 0.057 nan 8.150 nan 0.000 0.526 143 L N 0.583 121.735 121.223 -0.119 0.000 2.331 143 L HA 0.430 4.752 4.340 -0.029 0.000 0.275 143 L C -2.035 174.747 176.870 -0.146 0.000 1.022 143 L CA -2.202 52.566 54.840 -0.119 0.000 0.812 143 L CB 1.781 43.757 42.059 -0.139 0.000 1.257 143 L HN 0.033 nan 8.230 nan 0.000 0.435 144 P HA 0.122 nan 4.420 nan 0.000 0.226 144 P C -0.803 176.326 177.300 -0.286 0.000 1.783 144 P CA -0.254 62.738 63.100 -0.181 0.000 0.980 144 P CB 0.152 31.812 31.700 -0.066 0.000 1.967 145 M N 1.287 120.690 119.600 -0.328 0.000 2.180 145 M HA 0.192 4.655 4.480 -0.029 0.000 0.358 145 M C 0.759 176.783 176.300 -0.460 0.000 1.233 145 M CA -0.300 54.827 55.300 -0.289 0.000 1.114 145 M CB -0.035 32.440 32.600 -0.208 0.000 1.594 145 M HN 0.235 nan 8.290 nan 0.000 0.467 146 H N 1.713 120.761 119.070 -0.037 0.000 2.784 146 H HA 0.551 5.083 4.556 -0.040 0.000 0.273 146 H C -0.528 174.785 175.328 -0.026 0.000 1.112 146 H CA -0.050 55.980 56.048 -0.030 0.000 1.162 146 H CB 1.157 30.906 29.762 -0.022 0.000 1.586 146 H HN 0.561 nan 8.280 nan 0.000 0.548 147 I N 0.740 121.334 120.570 0.040 0.000 2.627 147 I HA 0.337 4.489 4.170 -0.029 0.000 0.288 147 I C -1.527 174.588 176.117 -0.004 0.000 1.202 147 I CA -0.674 60.639 61.300 0.022 0.000 1.050 147 I CB 1.394 39.415 38.000 0.035 0.000 1.264 147 I HN -0.025 nan 8.210 nan 0.000 0.429 148 R N 7.008 127.500 120.500 -0.013 0.000 2.670 148 R HA 0.829 5.152 4.340 -0.029 0.000 0.289 148 R C -1.773 174.506 176.300 -0.035 0.000 0.965 148 R CA -0.708 55.387 56.100 -0.007 0.000 0.899 148 R CB 2.036 32.323 30.300 -0.022 0.000 1.173 148 R HN 0.558 nan 8.270 nan 0.000 0.456 149 L N 1.566 122.755 121.223 -0.056 0.000 2.422 149 L HA 0.563 4.886 4.340 -0.029 0.000 0.264 149 L C -0.563 176.103 176.870 -0.339 0.000 0.984 149 L CA -0.810 53.898 54.840 -0.221 0.000 0.819 149 L CB 2.272 44.189 42.059 -0.236 0.000 1.330 149 L HN 0.716 nan 8.230 nan 0.000 0.410 150 S N 0.405 115.807 115.700 -0.496 0.000 2.599 150 S HA 0.842 5.294 4.470 -0.029 0.000 0.287 150 S C -1.145 173.014 174.600 -0.735 0.000 1.105 150 S CA -0.732 57.168 58.200 -0.500 0.000 0.899 150 S CB 1.900 64.998 63.200 -0.170 0.000 1.100 150 S HN 0.283 nan 8.310 nan 0.000 0.482 151 F N 1.676 121.649 119.950 0.037 0.000 2.532 151 F HA 0.504 5.042 4.527 0.017 0.000 0.321 151 F C 0.454 176.265 175.800 0.018 0.000 1.089 151 F CA -0.856 57.169 58.000 0.043 0.000 0.926 151 F CB 1.509 40.561 39.000 0.086 0.000 1.168 151 F HN 0.816 nan 8.300 nan 0.000 0.459 152 N N 2.235 121.038 118.700 0.171 0.000 2.424 152 N HA 0.310 5.033 4.740 -0.029 0.000 0.257 152 N C -2.388 173.165 175.510 0.072 0.000 1.250 152 N CA -1.590 51.511 53.050 0.086 0.000 0.946 152 N CB 0.195 38.711 38.487 0.048 0.000 1.175 152 N HN 0.167 nan 8.380 nan 0.000 0.477 153 P HA -0.112 nan 4.420 nan 0.000 0.219 153 P C 0.707 177.983 177.300 -0.041 0.000 1.146 153 P CA 1.498 64.580 63.100 -0.030 0.000 0.808 153 P CB 0.023 31.699 31.700 -0.040 0.000 0.779 154 T N -0.862 113.685 114.554 -0.012 0.000 2.812 154 T HA -0.135 4.198 4.350 -0.029 0.000 0.264 154 T C 1.842 176.533 174.700 -0.015 0.000 1.042 154 T CA 1.162 63.252 62.100 -0.017 0.000 1.140 154 T CB -0.605 68.259 68.868 -0.006 0.000 0.870 154 T HN 0.270 nan 8.240 nan 0.000 0.445 155 Q N 0.549 120.360 119.800 0.018 0.000 2.084 155 Q HA -0.012 4.311 4.340 -0.029 0.000 0.202 155 Q C 2.378 178.353 176.000 -0.041 0.000 0.978 155 Q CA 1.119 56.928 55.803 0.010 0.000 0.844 155 Q CB -0.475 28.351 28.738 0.146 0.000 0.898 155 Q HN 0.465 nan 8.270 nan 0.000 0.426 156 L N 0.546 121.764 121.223 -0.008 0.000 2.013 156 L HA -0.256 4.066 4.340 -0.029 0.000 0.212 156 L C 2.112 178.950 176.870 -0.053 0.000 1.073 156 L CA 1.531 56.346 54.840 -0.041 0.000 0.753 156 L CB -0.494 41.474 42.059 -0.152 0.000 0.890 156 L HN 0.286 nan 8.230 nan 0.000 0.432 157 E N -0.380 119.762 120.200 -0.097 0.000 2.204 157 E HA -0.126 4.207 4.350 -0.029 0.000 0.194 157 E C 0.663 177.274 176.600 0.018 0.000 0.989 157 E CA 0.546 56.921 56.400 -0.041 0.000 0.824 157 E CB 0.149 29.814 29.700 -0.058 0.000 0.756 157 E HN 0.355 nan 8.360 nan 0.000 0.477 158 E N 0.848 121.037 120.200 -0.019 0.000 2.462 158 E HA 0.060 4.392 4.350 -0.029 0.000 0.255 158 E C -0.349 176.204 176.600 -0.078 0.000 1.311 158 E CA -0.055 56.326 56.400 -0.032 0.000 1.629 158 E CB -0.379 29.296 29.700 -0.041 0.000 1.510 158 E HN 0.268 nan 8.360 nan 0.000 0.438 159 Q N 0.220 119.998 119.800 -0.036 0.000 2.810 159 Q HA -0.252 4.071 4.340 -0.029 0.000 0.213 159 Q C 1.210 177.072 176.000 -0.229 0.000 1.337 159 Q CA 1.108 56.869 55.803 -0.070 0.000 0.734 159 Q CB -2.346 26.395 28.738 0.005 0.000 0.854 159 Q HN 1.106 nan 8.270 nan 0.000 0.368 160 c N -1.064 117.157 118.600 -0.632 0.000 5.891 160 c HA -0.215 4.337 4.570 -0.029 0.000 0.326 160 c C 0.792 174.334 174.090 -0.915 0.000 2.414 160 c CA 1.163 56.790 56.329 -1.169 0.000 2.179 160 c CB -1.455 40.870 42.510 -0.308 0.000 3.219 160 c HN 1.973 nan 8.230 nan 0.000 0.276 161 R N 2.225 122.493 120.500 -0.387 0.000 2.438 161 R HA 0.699 5.021 4.340 -0.029 0.000 0.287 161 R C 0.003 176.128 176.300 -0.292 0.000 1.077 161 R CA 0.128 56.047 56.100 -0.301 0.000 1.034 161 R CB 1.053 31.286 30.300 -0.112 0.000 0.993 161 R HN 0.552 nan 8.270 nan 0.000 0.459 162 V N 0.000 119.760 119.914 -0.256 0.000 2.409 162 V HA 0.000 4.103 4.120 -0.029 0.000 0.244 162 V CA 0.000 62.244 62.300 -0.093 0.000 1.235 162 V CB 0.000 31.825 31.823 0.004 0.000 1.184 162 V HN 0.000 nan 8.190 nan 0.000 0.556