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 2p4v_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKTPLVTREG YEKLKQELNY LWREERPEVT KKVTWAASLG DRSENADYQY DATA SEQUENCE NKKRLREIDR RVRYLTKCME NLKIVDYSPQ QEGKVFFGAW VEIENDDGVT DATA SEQUENCE HRFRIVGYDE IFGRKDYISI DSPMARALLK KEVGDLAVVN TPAGEASWYV DATA SEQUENCE NAIEYV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 K N 1.456 121.891 120.400 0.058 0.000 2.425 2 K HA 0.709 5.029 4.320 -0.001 0.000 0.259 2 K C -1.223 175.412 176.600 0.058 0.000 0.978 2 K CA -0.128 56.209 56.287 0.084 0.000 0.883 2 K CB 1.659 34.203 32.500 0.073 0.000 1.110 2 K HN 0.180 nan 8.250 nan 0.000 0.436 3 T N 4.849 119.448 114.554 0.074 0.000 2.779 3 T HA 0.256 4.605 4.350 -0.001 0.000 0.280 3 T C -1.900 172.819 174.700 0.032 0.000 0.987 3 T CA -1.642 60.486 62.100 0.046 0.000 0.966 3 T CB 1.657 70.562 68.868 0.061 0.000 0.933 3 T HN 0.388 nan 8.240 nan 0.000 0.442 4 P HA 0.105 nan 4.420 nan 0.000 0.219 4 P C 0.069 177.356 177.300 -0.022 0.000 1.150 4 P CA 0.447 63.535 63.100 -0.020 0.000 0.814 4 P CB 0.076 31.756 31.700 -0.035 0.000 0.787 5 L N -0.308 120.878 121.223 -0.061 0.000 2.525 5 L HA 0.067 4.407 4.340 -0.001 0.000 0.278 5 L C 0.015 176.902 176.870 0.029 0.000 1.218 5 L CA 0.443 55.201 54.840 -0.137 0.000 0.878 5 L CB -0.046 41.757 42.059 -0.427 0.000 1.127 5 L HN -0.221 nan 8.230 nan 0.000 0.492 6 V N 1.639 121.600 119.914 0.078 0.000 2.891 6 V HA 0.222 4.342 4.120 -0.001 0.000 0.304 6 V C 0.061 176.317 176.094 0.270 0.000 1.171 6 V CA -0.787 61.640 62.300 0.211 0.000 0.943 6 V CB 2.322 34.231 31.823 0.144 0.000 1.037 6 V HN 0.823 nan 8.190 nan 0.000 0.427 7 T N 3.712 118.470 114.554 0.340 0.000 2.855 7 T HA 0.100 4.450 4.350 -0.001 0.000 0.314 7 T C 1.350 176.199 174.700 0.249 0.000 1.077 7 T CA -0.269 62.017 62.100 0.310 0.000 1.095 7 T CB 0.546 69.553 68.868 0.232 0.000 0.987 7 T HN 0.568 nan 8.240 nan 0.000 0.546 8 R N 1.174 121.800 120.500 0.210 0.000 2.075 8 R HA -0.082 4.257 4.340 -0.001 0.000 0.232 8 R C 2.302 178.722 176.300 0.200 0.000 1.126 8 R CA 1.562 57.768 56.100 0.177 0.000 0.963 8 R CB -0.411 29.962 30.300 0.121 0.000 0.858 8 R HN 0.717 nan 8.270 nan 0.000 0.435 9 E N -0.802 119.504 120.200 0.178 0.000 2.023 9 E HA -0.135 4.215 4.350 -0.001 0.000 0.196 9 E C 2.000 178.715 176.600 0.191 0.000 1.003 9 E CA 1.521 58.020 56.400 0.165 0.000 0.809 9 E CB -0.574 29.214 29.700 0.148 0.000 0.755 9 E HN 0.458 nan 8.360 nan 0.000 0.449 10 G N -0.291 108.629 108.800 0.200 0.000 2.462 10 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.220 10 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.220 10 G C 1.356 176.363 174.900 0.178 0.000 1.121 10 G CA 0.885 46.105 45.100 0.201 0.000 0.758 10 G HN 0.218 nan 8.290 nan 0.000 0.559 11 Y N 1.560 121.923 120.300 0.105 0.000 2.133 11 Y HA -0.093 4.457 4.550 -0.001 0.000 0.287 11 Y C 2.850 178.801 175.900 0.086 0.000 1.134 11 Y CA 1.949 60.099 58.100 0.084 0.000 1.133 11 Y CB -0.224 38.276 38.460 0.068 0.000 0.987 11 Y HN 0.411 nan 8.280 nan 0.000 0.502 12 E N 0.122 120.529 120.200 0.345 0.000 2.114 12 E HA -0.296 4.053 4.350 -0.001 0.000 0.199 12 E C 2.014 178.711 176.600 0.162 0.000 1.008 12 E CA 1.840 58.386 56.400 0.243 0.000 0.810 12 E CB -0.260 29.543 29.700 0.171 0.000 0.739 12 E HN 0.536 nan 8.360 nan 0.000 0.456 13 K N 0.810 121.294 120.400 0.139 0.000 1.985 13 K HA -0.114 4.205 4.320 -0.001 0.000 0.210 13 K C 2.345 179.001 176.600 0.093 0.000 1.047 13 K CA 1.076 57.433 56.287 0.116 0.000 0.932 13 K CB -0.334 32.274 32.500 0.180 0.000 0.716 13 K HN 0.040 nan 8.250 nan 0.000 0.439 14 L N 1.695 122.942 121.223 0.041 0.000 2.051 14 L HA -0.276 4.063 4.340 -0.001 0.000 0.214 14 L C 2.406 179.267 176.870 -0.015 0.000 1.076 14 L CA 1.559 56.380 54.840 -0.031 0.000 0.758 14 L CB -0.377 41.561 42.059 -0.201 0.000 0.890 14 L HN 0.195 nan 8.230 nan 0.000 0.433 15 K N -0.630 119.773 120.400 0.005 0.000 2.026 15 K HA -0.252 4.067 4.320 -0.001 0.000 0.208 15 K C 2.130 178.802 176.600 0.120 0.000 1.048 15 K CA 1.591 57.931 56.287 0.088 0.000 0.929 15 K CB -0.241 32.368 32.500 0.182 0.000 0.713 15 K HN 0.312 nan 8.250 nan 0.000 0.439 16 Q N 1.262 121.133 119.800 0.118 0.000 2.112 16 Q HA -0.225 4.114 4.340 -0.001 0.000 0.206 16 Q C 2.063 178.152 176.000 0.147 0.000 0.987 16 Q CA 1.683 57.561 55.803 0.125 0.000 0.858 16 Q CB 0.082 28.877 28.738 0.094 0.000 0.905 16 Q HN 0.292 nan 8.270 nan 0.000 0.420 17 E N -0.350 119.922 120.200 0.121 0.000 2.017 17 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 17 E C 1.974 178.687 176.600 0.188 0.000 0.997 17 E CA 1.162 57.643 56.400 0.136 0.000 0.804 17 E CB -0.169 29.593 29.700 0.103 0.000 0.757 17 E HN 0.326 nan 8.360 nan 0.000 0.448 18 L N 1.748 123.064 121.223 0.155 0.000 2.137 18 L HA -0.237 4.102 4.340 -0.001 0.000 0.213 18 L C 1.689 178.732 176.870 0.288 0.000 1.085 18 L CA 1.595 56.544 54.840 0.181 0.000 0.760 18 L CB -0.464 41.663 42.059 0.114 0.000 0.893 18 L HN 0.131 nan 8.230 nan 0.000 0.434 19 N N -1.516 117.341 118.700 0.262 0.000 2.092 19 N HA -0.231 4.508 4.740 -0.001 0.000 0.189 19 N C 1.825 177.463 175.510 0.213 0.000 1.040 19 N CA 1.750 54.956 53.050 0.260 0.000 0.845 19 N CB -0.679 37.925 38.487 0.194 0.000 1.017 19 N HN 0.517 nan 8.380 nan 0.000 0.426 20 Y N 0.662 121.015 120.300 0.089 0.000 2.274 20 Y HA -0.103 4.447 4.550 -0.001 0.000 0.290 20 Y C 1.988 177.928 175.900 0.068 0.000 1.145 20 Y CA 0.946 59.079 58.100 0.054 0.000 1.203 20 Y CB -0.046 38.441 38.460 0.044 0.000 0.984 20 Y HN -0.029 nan 8.280 nan 0.000 0.533 21 L N -1.337 120.077 121.223 0.318 0.000 2.068 21 L HA -0.131 4.208 4.340 -0.001 0.000 0.204 21 L C 1.986 178.988 176.870 0.220 0.000 1.076 21 L CA 1.742 56.738 54.840 0.260 0.000 0.753 21 L CB -0.928 41.273 42.059 0.236 0.000 0.910 21 L HN 0.528 nan 8.230 nan 0.000 0.439 22 W N 0.020 121.341 121.300 0.035 0.000 2.576 22 W HA -0.004 4.656 4.660 -0.001 0.000 0.270 22 W C 2.154 178.664 176.519 -0.014 0.000 1.255 22 W CA 0.780 58.132 57.345 0.012 0.000 1.314 22 W CB 0.101 29.574 29.460 0.021 0.000 1.101 22 W HN -0.055 nan 8.180 nan 0.000 0.595 23 R N -0.692 119.656 120.500 -0.253 0.000 2.279 23 R HA 0.192 4.532 4.340 -0.001 0.000 0.195 23 R C 1.756 177.876 176.300 -0.300 0.000 0.905 23 R CA 0.757 56.596 56.100 -0.436 0.000 1.044 23 R CB 0.152 30.191 30.300 -0.435 0.000 1.056 23 R HN 0.184 nan 8.270 nan 0.000 0.535 24 E N 0.079 120.100 120.200 -0.300 0.000 2.306 24 E HA -0.032 4.317 4.350 -0.001 0.000 0.201 24 E C 1.215 177.607 176.600 -0.347 0.000 0.874 24 E CA 0.313 56.463 56.400 -0.416 0.000 0.972 24 E CB 0.661 29.892 29.700 -0.783 0.000 0.957 24 E HN 0.119 nan 8.360 nan 0.000 0.492 25 E N 0.570 120.620 120.200 -0.250 0.000 2.307 25 E HA 0.006 4.356 4.350 -0.001 0.000 0.195 25 E C 1.995 178.585 176.600 -0.017 0.000 0.975 25 E CA 0.130 56.482 56.400 -0.080 0.000 0.878 25 E CB 0.348 30.103 29.700 0.092 0.000 0.845 25 E HN -0.100 nan 8.360 nan 0.000 0.488 26 R N 0.510 121.015 120.500 0.007 0.000 2.103 26 R HA -0.086 4.254 4.340 -0.001 0.000 0.242 26 R C -0.731 175.573 176.300 0.005 0.000 1.142 26 R CA 1.529 57.650 56.100 0.035 0.000 0.960 26 R CB -1.656 28.697 30.300 0.088 0.000 0.858 26 R HN 0.315 nan 8.270 nan 0.000 0.439 27 P HA -0.113 nan 4.420 nan 0.000 0.215 27 P C 1.071 178.363 177.300 -0.014 0.000 1.157 27 P CA 1.216 64.296 63.100 -0.034 0.000 0.868 27 P CB -0.059 31.596 31.700 -0.076 0.000 0.788 28 E N -0.540 119.645 120.200 -0.025 0.000 2.023 28 E HA -0.139 4.211 4.350 -0.001 0.000 0.196 28 E C 1.986 178.595 176.600 0.014 0.000 1.003 28 E CA 1.468 57.864 56.400 -0.006 0.000 0.809 28 E CB -0.794 28.899 29.700 -0.012 0.000 0.755 28 E HN 0.030 nan 8.360 nan 0.000 0.449 29 V N 1.476 121.395 119.914 0.008 0.000 2.261 29 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 29 V C 2.433 178.545 176.094 0.031 0.000 1.047 29 V CA 2.314 64.618 62.300 0.005 0.000 1.015 29 V CB -1.161 30.655 31.823 -0.012 0.000 0.642 29 V HN 0.343 nan 8.190 nan 0.000 0.446 30 T N -0.578 113.998 114.554 0.036 0.000 2.803 30 T HA -0.261 4.089 4.350 -0.001 0.000 0.269 30 T C 1.916 176.658 174.700 0.069 0.000 1.052 30 T CA 1.676 63.807 62.100 0.052 0.000 1.136 30 T CB -0.272 68.623 68.868 0.045 0.000 0.864 30 T HN 0.357 nan 8.240 nan 0.000 0.467 31 K N 0.899 121.341 120.400 0.069 0.000 2.097 31 K HA 0.011 4.331 4.320 -0.001 0.000 0.206 31 K C 2.431 179.127 176.600 0.160 0.000 1.049 31 K CA 1.058 57.408 56.287 0.104 0.000 0.933 31 K CB 0.022 32.578 32.500 0.095 0.000 0.717 31 K HN 0.254 nan 8.250 nan 0.000 0.442 32 K N -0.064 120.413 120.400 0.130 0.000 2.031 32 K HA -0.059 4.260 4.320 -0.001 0.000 0.205 32 K C 1.895 178.611 176.600 0.193 0.000 1.049 32 K CA 1.312 57.693 56.287 0.156 0.000 0.939 32 K CB -0.118 32.439 32.500 0.094 0.000 0.717 32 K HN -0.058 nan 8.250 nan 0.000 0.438 33 V N 1.590 121.603 119.914 0.165 0.000 2.527 33 V HA -0.282 3.837 4.120 -0.001 0.000 0.255 33 V C 2.205 178.400 176.094 0.167 0.000 1.081 33 V CA 2.011 64.442 62.300 0.219 0.000 1.092 33 V CB -0.899 31.043 31.823 0.198 0.000 0.673 33 V HN 0.399 nan 8.190 nan 0.000 0.470 34 T N -1.414 113.220 114.554 0.135 0.000 2.614 34 T HA -0.216 4.133 4.350 -0.001 0.000 0.263 34 T C 1.542 176.286 174.700 0.075 0.000 1.055 34 T CA 1.736 63.877 62.100 0.069 0.000 1.162 34 T CB -0.328 68.570 68.868 0.049 0.000 0.863 34 T HN 0.626 nan 8.240 nan 0.000 0.414 35 W N 1.882 123.182 121.300 0.000 0.000 2.342 35 W HA -0.124 4.536 4.660 -0.000 0.000 0.297 35 W C 2.691 179.201 176.519 -0.016 0.000 1.213 35 W CA 1.209 58.550 57.345 -0.006 0.000 1.251 35 W CB -0.898 28.568 29.460 0.009 0.000 1.136 35 W HN 0.345 nan 8.180 nan 0.000 0.526 36 A N 0.560 123.547 122.820 0.277 0.000 1.892 36 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 36 A C 2.197 179.764 177.584 -0.028 0.000 1.188 36 A CA 3.158 55.292 52.037 0.162 0.000 0.631 36 A CB -1.267 17.872 19.000 0.232 0.000 0.822 36 A HN 0.226 nan 8.150 nan 0.000 0.447 37 A N -1.210 121.517 122.820 -0.154 0.000 1.873 37 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 37 A C 2.483 179.984 177.584 -0.137 0.000 1.186 37 A CA 2.084 53.959 52.037 -0.270 0.000 0.616 37 A CB -1.044 17.791 19.000 -0.275 0.000 0.823 37 A HN 0.604 nan 8.150 nan 0.000 0.442 38 S N -0.506 115.132 115.700 -0.103 0.000 2.383 38 S HA -0.111 4.359 4.470 -0.001 0.000 0.229 38 S C 1.889 176.471 174.600 -0.030 0.000 1.030 38 S CA 1.479 59.611 58.200 -0.114 0.000 1.002 38 S CB -0.475 62.573 63.200 -0.254 0.000 0.829 38 S HN 0.486 nan 8.310 nan 0.000 0.467 39 L N -0.108 121.153 121.223 0.063 0.000 2.156 39 L HA 0.227 4.566 4.340 -0.001 0.000 0.208 39 L C 1.479 178.381 176.870 0.052 0.000 1.095 39 L CA 0.707 55.617 54.840 0.117 0.000 0.770 39 L CB -0.451 41.734 42.059 0.211 0.000 0.914 39 L HN 0.581 nan 8.230 nan 0.000 0.439 40 G N -1.131 107.674 108.800 0.008 0.000 2.360 40 G HA2 0.038 3.998 3.960 -0.001 0.000 0.276 40 G HA3 0.038 3.998 3.960 -0.001 0.000 0.276 40 G C -1.824 173.065 174.900 -0.017 0.000 1.256 40 G CA -0.542 44.560 45.100 0.003 0.000 0.890 40 G HN 0.132 nan 8.290 nan 0.000 0.486 41 D N 0.266 120.673 120.400 0.012 0.000 2.488 41 D HA 0.300 4.940 4.640 -0.001 0.000 0.238 41 D C 1.351 177.693 176.300 0.070 0.000 1.138 41 D CA -0.148 53.868 54.000 0.027 0.000 0.873 41 D CB 1.161 41.985 40.800 0.039 0.000 1.183 41 D HN 0.575 nan 8.370 nan 0.000 0.458 42 R N 1.534 122.090 120.500 0.093 0.000 2.070 42 R HA -0.116 4.224 4.340 -0.001 0.000 0.232 42 R C 2.090 178.553 176.300 0.272 0.000 1.138 42 R CA 1.674 57.928 56.100 0.256 0.000 0.936 42 R CB -0.288 30.158 30.300 0.243 0.000 0.839 42 R HN 0.407 nan 8.270 nan 0.000 0.429 43 S N 0.673 116.463 115.700 0.151 0.000 2.345 43 S HA -0.146 4.324 4.470 -0.001 0.000 0.219 43 S C 1.829 176.484 174.600 0.090 0.000 1.031 43 S CA 1.454 59.717 58.200 0.104 0.000 0.984 43 S CB -0.199 63.042 63.200 0.068 0.000 0.874 43 S HN 0.514 nan 8.310 nan 0.000 0.451 44 E N 1.585 121.833 120.200 0.079 0.000 2.209 44 E HA -0.150 4.199 4.350 -0.001 0.000 0.196 44 E C 0.633 177.280 176.600 0.079 0.000 0.993 44 E CA 0.715 57.154 56.400 0.064 0.000 0.819 44 E CB -0.327 29.404 29.700 0.051 0.000 0.745 44 E HN 0.240 nan 8.360 nan 0.000 0.477 45 N N 0.656 119.426 118.700 0.117 0.000 2.411 45 N HA 0.097 4.837 4.740 -0.001 0.000 0.259 45 N C 0.158 175.753 175.510 0.142 0.000 1.103 45 N CA 0.522 53.655 53.050 0.138 0.000 0.954 45 N CB 1.527 40.127 38.487 0.188 0.000 1.085 45 N HN 0.250 nan 8.380 nan 0.000 0.485 46 A N 3.080 125.961 122.820 0.102 0.000 2.072 46 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 46 A C 1.668 179.331 177.584 0.131 0.000 1.156 46 A CA 0.690 52.778 52.037 0.085 0.000 0.701 46 A CB -0.001 19.024 19.000 0.042 0.000 0.816 46 A HN 0.760 nan 8.150 nan 0.000 0.458 47 D N -1.699 118.795 120.400 0.156 0.000 2.249 47 D HA -0.125 4.515 4.640 -0.001 0.000 0.205 47 D C 1.546 177.976 176.300 0.217 0.000 0.962 47 D CA 0.930 55.048 54.000 0.197 0.000 0.860 47 D CB 0.000 40.894 40.800 0.157 0.000 0.955 47 D HN 0.475 nan 8.370 nan 0.000 0.505 48 Y N 1.810 122.166 120.300 0.095 0.000 2.242 48 Y HA -0.117 4.433 4.550 -0.001 0.000 0.291 48 Y C 2.192 178.136 175.900 0.072 0.000 1.137 48 Y CA 1.529 59.675 58.100 0.078 0.000 1.181 48 Y CB -0.299 38.202 38.460 0.069 0.000 0.989 48 Y HN -0.052 nan 8.280 nan 0.000 0.527 49 Q N -1.229 118.455 119.800 -0.194 0.000 2.096 49 Q HA -0.192 4.148 4.340 -0.001 0.000 0.197 49 Q C 2.155 178.114 176.000 -0.069 0.000 0.964 49 Q CA 1.552 57.187 55.803 -0.280 0.000 0.838 49 Q CB -0.977 27.683 28.738 -0.132 0.000 0.906 49 Q HN 0.621 nan 8.270 nan 0.000 0.444 50 Y N 2.616 122.870 120.300 -0.076 0.000 2.128 50 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 50 Y C 1.794 177.676 175.900 -0.029 0.000 1.154 50 Y CA 1.314 59.390 58.100 -0.039 0.000 1.149 50 Y CB -0.418 38.037 38.460 -0.009 0.000 0.976 50 Y HN 0.090 nan 8.280 nan 0.000 0.505 51 N N 0.512 119.119 118.700 -0.155 0.000 2.331 51 N HA -0.149 4.590 4.740 -0.001 0.000 0.180 51 N C 1.848 177.264 175.510 -0.157 0.000 1.019 51 N CA 1.033 53.941 53.050 -0.237 0.000 0.881 51 N CB -0.213 38.236 38.487 -0.063 0.000 0.972 51 N HN 0.440 nan 8.380 nan 0.000 0.435 52 K N 1.523 121.839 120.400 -0.141 0.000 2.097 52 K HA -0.077 4.242 4.320 -0.001 0.000 0.205 52 K C 2.009 178.544 176.600 -0.108 0.000 1.050 52 K CA 1.033 57.245 56.287 -0.127 0.000 0.938 52 K CB 0.136 32.489 32.500 -0.246 0.000 0.718 52 K HN -0.031 nan 8.250 nan 0.000 0.442 53 K N 0.302 120.633 120.400 -0.116 0.000 2.001 53 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 53 K C 2.230 178.774 176.600 -0.094 0.000 1.048 53 K CA 1.347 57.589 56.287 -0.075 0.000 0.932 53 K CB -0.059 32.431 32.500 -0.017 0.000 0.715 53 K HN -0.082 nan 8.250 nan 0.000 0.437 54 R N 1.089 121.473 120.500 -0.193 0.000 2.159 54 R HA -0.137 4.202 4.340 -0.001 0.000 0.237 54 R C 2.098 178.341 176.300 -0.094 0.000 1.131 54 R CA 1.073 57.067 56.100 -0.178 0.000 0.982 54 R CB -0.494 29.598 30.300 -0.346 0.000 0.868 54 R HN 0.322 nan 8.270 nan 0.000 0.453 55 L N -0.533 120.639 121.223 -0.084 0.000 2.179 55 L HA 0.100 4.440 4.340 -0.001 0.000 0.208 55 L C 1.755 178.617 176.870 -0.013 0.000 1.096 55 L CA 1.531 56.352 54.840 -0.031 0.000 0.779 55 L CB -0.341 41.706 42.059 -0.018 0.000 0.922 55 L HN -0.050 nan 8.230 nan 0.000 0.443 56 R N -0.097 120.388 120.500 -0.024 0.000 2.075 56 R HA -0.063 4.276 4.340 -0.001 0.000 0.232 56 R C 2.200 178.497 176.300 -0.005 0.000 1.126 56 R CA 1.690 57.783 56.100 -0.011 0.000 0.963 56 R CB -0.195 30.095 30.300 -0.017 0.000 0.858 56 R HN 0.541 nan 8.270 nan 0.000 0.435 57 E N 0.488 120.681 120.200 -0.012 0.000 2.072 57 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 57 E C 2.019 178.622 176.600 0.006 0.000 0.985 57 E CA 0.970 57.367 56.400 -0.005 0.000 0.801 57 E CB -0.101 29.594 29.700 -0.007 0.000 0.750 57 E HN 0.338 nan 8.360 nan 0.000 0.452 58 I N 1.572 122.148 120.570 0.010 0.000 2.142 58 I HA -0.259 3.910 4.170 -0.001 0.000 0.240 58 I C 1.631 177.775 176.117 0.044 0.000 1.078 58 I CA 1.505 62.825 61.300 0.034 0.000 1.343 58 I CB 0.048 38.073 38.000 0.041 0.000 1.046 58 I HN -0.015 nan 8.210 nan 0.000 0.405 59 D N 0.403 120.826 120.400 0.037 0.000 2.310 59 D HA -0.159 4.480 4.640 -0.001 0.000 0.212 59 D C 2.188 178.506 176.300 0.029 0.000 0.965 59 D CA 0.726 54.748 54.000 0.037 0.000 0.879 59 D CB -0.052 40.766 40.800 0.030 0.000 0.921 59 D HN 0.398 nan 8.370 nan 0.000 0.510 60 R N 0.423 120.939 120.500 0.026 0.000 2.061 60 R HA -0.032 4.308 4.340 -0.001 0.000 0.230 60 R C 2.362 178.690 176.300 0.047 0.000 1.140 60 R CA 0.923 57.040 56.100 0.027 0.000 0.940 60 R CB -0.019 30.288 30.300 0.012 0.000 0.839 60 R HN -0.027 nan 8.270 nan 0.000 0.429 61 R N 0.200 120.722 120.500 0.037 0.000 2.120 61 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 61 R C 2.069 178.420 176.300 0.085 0.000 1.123 61 R CA 1.040 57.173 56.100 0.055 0.000 0.975 61 R CB -0.323 29.994 30.300 0.028 0.000 0.866 61 R HN 0.111 nan 8.270 nan 0.000 0.446 62 V N 1.041 120.992 119.914 0.061 0.000 2.392 62 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 62 V C 2.553 178.657 176.094 0.016 0.000 1.059 62 V CA 2.073 64.398 62.300 0.042 0.000 1.051 62 V CB -0.492 31.349 31.823 0.031 0.000 0.658 62 V HN 0.413 nan 8.190 nan 0.000 0.455 63 R N -1.499 119.018 120.500 0.029 0.000 2.062 63 R HA -0.197 4.143 4.340 -0.001 0.000 0.231 63 R C 2.341 178.659 176.300 0.029 0.000 1.136 63 R CA 2.338 58.446 56.100 0.013 0.000 0.948 63 R CB -0.699 29.616 30.300 0.025 0.000 0.845 63 R HN 0.628 nan 8.270 nan 0.000 0.430 64 Y N 1.173 121.443 120.300 -0.050 0.000 2.097 64 Y HA -0.283 4.267 4.550 -0.001 0.000 0.282 64 Y C 2.168 178.023 175.900 -0.075 0.000 1.152 64 Y CA 1.834 59.897 58.100 -0.062 0.000 1.136 64 Y CB -0.487 37.933 38.460 -0.065 0.000 0.975 64 Y HN 0.075 nan 8.280 nan 0.000 0.498 65 L N -0.262 121.040 121.223 0.132 0.000 1.990 65 L HA -0.290 4.049 4.340 -0.001 0.000 0.213 65 L C 2.628 179.443 176.870 -0.092 0.000 1.072 65 L CA 2.567 57.419 54.840 0.020 0.000 0.755 65 L CB -1.312 40.775 42.059 0.047 0.000 0.889 65 L HN 0.278 nan 8.230 nan 0.000 0.432 66 T N -0.442 114.066 114.554 -0.076 0.000 2.653 66 T HA -0.283 4.067 4.350 -0.001 0.000 0.268 66 T C 1.797 176.423 174.700 -0.123 0.000 1.035 66 T CA 2.042 64.084 62.100 -0.097 0.000 1.154 66 T CB -0.139 68.668 68.868 -0.101 0.000 0.862 66 T HN 0.529 nan 8.240 nan 0.000 0.441 67 K N -0.154 120.147 120.400 -0.166 0.000 2.103 67 K HA 0.025 4.345 4.320 -0.001 0.000 0.204 67 K C 2.485 178.950 176.600 -0.224 0.000 1.052 67 K CA 1.278 57.454 56.287 -0.186 0.000 0.945 67 K CB -0.816 31.557 32.500 -0.211 0.000 0.722 67 K HN 0.282 nan 8.250 nan 0.000 0.443 68 C N 1.272 120.376 119.300 -0.327 0.000 2.432 68 C HA 0.098 4.558 4.460 -0.001 0.000 0.282 68 C C 2.668 177.543 174.990 -0.190 0.000 1.388 68 C CA 0.342 59.176 59.018 -0.307 0.000 1.777 68 C CB -0.763 26.740 27.740 -0.395 0.000 1.882 68 C HN 0.537 nan 8.230 nan 0.000 0.520 69 M N 0.597 120.095 119.600 -0.170 0.000 2.117 69 M HA -0.117 4.362 4.480 -0.001 0.000 0.262 69 M C 2.083 178.402 176.300 0.032 0.000 1.065 69 M CA 1.708 56.935 55.300 -0.121 0.000 1.114 69 M CB -1.096 31.457 32.600 -0.077 0.000 1.361 69 M HN 0.552 nan 8.290 nan 0.000 0.408 70 E N -0.348 119.843 120.200 -0.014 0.000 2.158 70 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 70 E C 1.290 177.886 176.600 -0.006 0.000 0.982 70 E CA 0.808 57.210 56.400 0.005 0.000 0.823 70 E CB -0.245 29.439 29.700 -0.027 0.000 0.766 70 E HN 0.518 nan 8.360 nan 0.000 0.468 71 N N 0.326 119.000 118.700 -0.043 0.000 2.325 71 N HA 0.064 4.804 4.740 -0.001 0.000 0.182 71 N C 0.193 175.685 175.510 -0.031 0.000 1.088 71 N CA 0.071 53.093 53.050 -0.047 0.000 0.879 71 N CB 0.159 38.598 38.487 -0.081 0.000 0.983 71 N HN 0.013 nan 8.380 nan 0.000 0.471 72 L N 1.038 122.252 121.223 -0.015 0.000 2.473 72 L HA 0.138 4.477 4.340 -0.001 0.000 0.268 72 L C 0.621 177.526 176.870 0.058 0.000 1.215 72 L CA 0.587 55.435 54.840 0.013 0.000 0.823 72 L CB 0.361 42.429 42.059 0.015 0.000 1.099 72 L HN -0.126 nan 8.230 nan 0.000 0.483 73 K N 2.864 123.286 120.400 0.037 0.000 2.397 73 K HA 0.494 4.813 4.320 -0.001 0.000 0.253 73 K C -1.016 175.600 176.600 0.027 0.000 0.932 73 K CA -0.519 55.777 56.287 0.015 0.000 0.795 73 K CB 1.215 33.687 32.500 -0.045 0.000 1.159 73 K HN 0.442 nan 8.250 nan 0.000 0.424 74 I N 2.649 123.241 120.570 0.036 0.000 2.499 74 I HA 0.235 4.404 4.170 -0.001 0.000 0.296 74 I C 0.218 176.331 176.117 -0.007 0.000 0.992 74 I CA -0.992 60.338 61.300 0.051 0.000 1.297 74 I CB 1.585 39.607 38.000 0.036 0.000 1.410 74 I HN 0.093 nan 8.210 nan 0.000 0.507 75 V N 3.792 123.722 119.914 0.026 0.000 2.225 75 V HA 0.105 4.224 4.120 -0.001 0.000 0.264 75 V C -0.401 175.786 176.094 0.155 0.000 1.067 75 V CA -0.395 61.912 62.300 0.012 0.000 0.903 75 V CB 0.479 32.221 31.823 -0.135 0.000 1.136 75 V HN 0.653 nan 8.190 nan 0.000 0.456 76 D N 2.752 123.229 120.400 0.127 0.000 2.498 76 D HA 0.154 4.794 4.640 -0.001 0.000 0.229 76 D C -0.676 175.792 176.300 0.281 0.000 1.188 76 D CA 0.461 54.562 54.000 0.169 0.000 1.028 76 D CB -0.098 40.766 40.800 0.107 0.000 1.087 76 D HN 0.573 nan 8.370 nan 0.000 0.510 77 Y N 1.554 121.938 120.300 0.139 0.000 2.391 77 Y HA 0.357 4.906 4.550 -0.001 0.000 0.341 77 Y C 0.027 176.047 175.900 0.200 0.000 0.965 77 Y CA -0.910 57.275 58.100 0.142 0.000 1.067 77 Y CB 1.068 39.609 38.460 0.135 0.000 1.199 77 Y HN 0.290 nan 8.280 nan 0.000 0.450 78 S N 4.013 119.253 115.700 -0.767 0.000 2.745 78 S HA 0.473 4.943 4.470 -0.001 0.000 0.292 78 S C -2.218 171.886 174.600 -0.825 0.000 1.127 78 S CA -1.322 56.554 58.200 -0.541 0.000 1.007 78 S CB 1.610 64.648 63.200 -0.269 0.000 1.165 78 S HN 0.543 nan 8.310 nan 0.000 0.544 79 P HA -0.187 nan 4.420 nan 0.000 0.218 79 P C 1.650 178.827 177.300 -0.205 0.000 1.146 79 P CA 1.584 64.547 63.100 -0.228 0.000 0.820 79 P CB -0.076 31.575 31.700 -0.083 0.000 0.778 80 Q N 0.335 120.033 119.800 -0.170 0.000 1.954 80 Q HA -0.248 4.092 4.340 -0.001 0.000 0.215 80 Q C 0.648 176.732 176.000 0.140 0.000 1.026 80 Q CA 1.769 57.602 55.803 0.051 0.000 0.881 80 Q CB -1.091 27.761 28.738 0.190 0.000 0.977 80 Q HN 0.126 nan 8.270 nan 0.000 0.416 81 Q N 1.144 121.180 119.800 0.393 0.000 2.452 81 Q HA 0.194 4.534 4.340 -0.001 0.000 0.230 81 Q C -1.063 175.068 176.000 0.219 0.000 1.180 81 Q CA 0.158 56.163 55.803 0.336 0.000 0.914 81 Q CB 0.787 29.740 28.738 0.359 0.000 1.408 81 Q HN 0.363 nan 8.270 nan 0.000 0.520 82 E N 0.164 120.361 120.200 -0.004 0.000 2.396 82 E HA 0.625 4.974 4.350 -0.001 0.000 0.251 82 E C 0.383 176.898 176.600 -0.142 0.000 0.949 82 E CA -0.188 56.084 56.400 -0.212 0.000 0.834 82 E CB 0.954 30.542 29.700 -0.186 0.000 1.309 82 E HN 0.443 nan 8.360 nan 0.000 0.405 83 G N 1.110 109.827 108.800 -0.137 0.000 3.079 83 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.214 83 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.214 83 G C 0.153 174.981 174.900 -0.120 0.000 1.335 83 G CA 0.421 45.474 45.100 -0.078 0.000 0.822 83 G HN 0.493 nan 8.290 nan 0.000 0.545 84 K N 0.794 121.039 120.400 -0.258 0.000 2.174 84 K HA 0.590 4.910 4.320 -0.001 0.000 0.275 84 K C 1.716 177.959 176.600 -0.594 0.000 1.015 84 K CA 0.099 56.153 56.287 -0.388 0.000 0.933 84 K CB 1.616 33.872 32.500 -0.406 0.000 1.025 84 K HN 0.088 nan 8.250 nan 0.000 0.463 85 V N 5.209 124.933 119.914 -0.317 0.000 2.407 85 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 85 V C 1.556 177.649 176.094 -0.001 0.000 1.055 85 V CA 1.691 63.936 62.300 -0.092 0.000 1.049 85 V CB -1.233 30.591 31.823 0.001 0.000 0.662 85 V HN 0.929 nan 8.190 nan 0.000 0.455 86 F N 0.430 120.533 119.950 0.255 0.000 2.442 86 F HA -0.314 4.213 4.527 -0.001 0.000 0.279 86 F C 0.764 176.765 175.800 0.333 0.000 1.191 86 F CA 1.450 59.608 58.000 0.262 0.000 1.443 86 F CB -1.557 37.587 39.000 0.240 0.000 0.833 86 F HN 0.187 nan 8.300 nan 0.000 0.539 87 F N 0.134 120.526 119.950 0.736 0.000 2.593 87 F HA 0.569 5.096 4.527 -0.001 0.000 0.320 87 F C 0.921 176.823 175.800 0.170 0.000 1.060 87 F CA -1.099 57.098 58.000 0.327 0.000 0.940 87 F CB 2.011 41.159 39.000 0.246 0.000 1.268 87 F HN 0.639 nan 8.300 nan 0.000 0.475 88 G N 2.584 111.031 108.800 -0.589 0.000 2.361 88 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.294 88 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.294 88 G C -0.342 174.184 174.900 -0.623 0.000 1.004 88 G CA 0.442 45.251 45.100 -0.485 0.000 0.870 88 G HN 1.137 nan 8.290 nan 0.000 0.510 89 A N -0.423 121.969 122.820 -0.713 0.000 2.258 89 A HA 0.625 4.944 4.320 -0.001 0.000 0.316 89 A C -0.051 177.266 177.584 -0.445 0.000 1.279 89 A CA -0.760 50.755 52.037 -0.871 0.000 0.876 89 A CB 0.506 19.088 19.000 -0.697 0.000 1.170 89 A HN 0.496 nan 8.150 nan 0.000 0.520 90 W N 2.830 123.920 121.300 -0.350 0.000 2.446 90 W HA 0.449 5.108 4.660 -0.001 0.000 0.316 90 W C -0.118 176.266 176.519 -0.226 0.000 1.376 90 W CA 0.138 57.343 57.345 -0.233 0.000 1.300 90 W CB 0.701 30.050 29.460 -0.186 0.000 1.351 90 W HN 0.385 nan 8.180 nan 0.000 0.530 91 V N 4.378 124.213 119.914 -0.133 0.000 2.667 91 V HA 0.420 4.539 4.120 -0.001 0.000 0.308 91 V C -0.005 175.810 176.094 -0.465 0.000 1.048 91 V CA -1.290 60.861 62.300 -0.247 0.000 0.928 91 V CB 1.810 33.520 31.823 -0.189 0.000 1.004 91 V HN 0.478 nan 8.190 nan 0.000 0.444 92 E N 3.974 124.020 120.200 -0.256 0.000 2.199 92 E HA 0.754 5.104 4.350 -0.001 0.000 0.269 92 E C -1.567 174.983 176.600 -0.084 0.000 0.899 92 E CA -0.766 55.516 56.400 -0.196 0.000 0.772 92 E CB 2.593 32.250 29.700 -0.071 0.000 1.155 92 E HN 0.486 nan 8.360 nan 0.000 0.408 93 I N -1.704 118.870 120.570 0.006 0.000 2.969 93 I HA 0.522 4.691 4.170 -0.001 0.000 0.307 93 I C -0.631 175.701 176.117 0.359 0.000 1.149 93 I CA -1.176 60.268 61.300 0.240 0.000 1.008 93 I CB 1.846 40.045 38.000 0.333 0.000 1.232 93 I HN 0.490 nan 8.210 nan 0.000 0.435 94 E N 1.982 122.413 120.200 0.386 0.000 2.244 94 E HA 0.497 4.847 4.350 -0.001 0.000 0.266 94 E C -1.192 175.358 176.600 -0.084 0.000 0.914 94 E CA -1.022 55.482 56.400 0.174 0.000 0.794 94 E CB 2.026 31.758 29.700 0.052 0.000 1.210 94 E HN 0.651 nan 8.360 nan 0.000 0.414 95 N N 1.238 119.828 118.700 -0.183 0.000 2.265 95 N HA 0.082 4.821 4.740 -0.001 0.000 0.300 95 N C -0.218 175.121 175.510 -0.285 0.000 1.148 95 N CA -0.292 52.510 53.050 -0.414 0.000 0.772 95 N CB 1.934 40.228 38.487 -0.322 0.000 1.434 95 N HN 0.465 nan 8.380 nan 0.000 0.481 96 D N 1.200 121.411 120.400 -0.315 0.000 2.097 96 D HA -0.133 4.507 4.640 -0.001 0.000 0.195 96 D C 0.101 176.309 176.300 -0.153 0.000 0.989 96 D CA 1.544 55.402 54.000 -0.237 0.000 0.827 96 D CB 0.260 40.928 40.800 -0.220 0.000 0.966 96 D HN 0.619 nan 8.370 nan 0.000 0.456 97 D N -1.187 119.135 120.400 -0.129 0.000 2.378 97 D HA 0.163 4.802 4.640 -0.001 0.000 0.227 97 D C 0.778 177.046 176.300 -0.054 0.000 1.012 97 D CA 0.698 54.651 54.000 -0.078 0.000 0.905 97 D CB 0.335 41.099 40.800 -0.060 0.000 0.895 97 D HN 0.292 nan 8.370 nan 0.000 0.532 98 G N -0.058 108.705 108.800 -0.062 0.000 2.327 98 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.159 98 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.159 98 G C -0.254 174.660 174.900 0.022 0.000 1.056 98 G CA -0.484 44.602 45.100 -0.025 0.000 0.751 98 G HN 0.171 nan 8.290 nan 0.000 0.488 99 V N 0.876 120.815 119.914 0.043 0.000 2.350 99 V HA 0.761 4.880 4.120 -0.001 0.000 0.276 99 V C 0.615 176.846 176.094 0.228 0.000 1.028 99 V CA 0.250 62.642 62.300 0.153 0.000 0.860 99 V CB 1.569 33.531 31.823 0.232 0.000 0.990 99 V HN 0.543 nan 8.190 nan 0.000 0.453 100 T N 4.303 118.975 114.554 0.197 0.000 2.809 100 T HA 0.508 4.857 4.350 -0.001 0.000 0.284 100 T C -1.135 173.693 174.700 0.212 0.000 0.992 100 T CA -0.374 61.839 62.100 0.188 0.000 0.957 100 T CB 0.357 69.279 68.868 0.091 0.000 0.942 100 T HN 0.784 nan 8.240 nan 0.000 0.439 101 H N 4.295 123.445 119.070 0.133 0.000 2.947 101 H HA 0.383 4.939 4.556 -0.001 0.000 0.354 101 H C -0.314 175.001 175.328 -0.022 0.000 1.085 101 H CA -0.685 55.433 56.048 0.117 0.000 1.253 101 H CB 1.645 31.525 29.762 0.197 0.000 1.757 101 H HN 0.822 nan 8.280 nan 0.000 0.523 102 R N 2.791 123.405 120.500 0.191 0.000 2.541 102 R HA 0.583 4.922 4.340 -0.001 0.000 0.263 102 R C -0.958 175.343 176.300 0.001 0.000 1.112 102 R CA -0.527 55.541 56.100 -0.053 0.000 1.170 102 R CB 1.018 31.344 30.300 0.042 0.000 1.167 102 R HN 0.331 nan 8.270 nan 0.000 0.582 103 F N -3.434 116.502 119.950 -0.024 0.000 2.735 103 F HA 0.358 4.884 4.527 -0.001 0.000 0.316 103 F C -1.629 173.916 175.800 -0.424 0.000 1.093 103 F CA -1.331 56.473 58.000 -0.326 0.000 0.989 103 F CB 0.763 39.570 39.000 -0.321 0.000 1.246 103 F HN 0.728 nan 8.300 nan 0.000 0.463 104 R N 3.434 123.631 120.500 -0.505 0.000 2.514 104 R HA 0.832 5.172 4.340 -0.001 0.000 0.301 104 R C -1.393 174.576 176.300 -0.551 0.000 0.962 104 R CA -0.795 54.830 56.100 -0.791 0.000 0.882 104 R CB 1.457 30.670 30.300 -1.811 0.000 1.143 104 R HN 0.828 nan 8.270 nan 0.000 0.452 105 I N 6.018 126.292 120.570 -0.492 0.000 2.352 105 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 105 I C -0.083 175.570 176.117 -0.773 0.000 1.036 105 I CA -0.535 60.477 61.300 -0.482 0.000 1.336 105 I CB 1.179 38.980 38.000 -0.330 0.000 1.407 105 I HN 0.450 nan 8.210 nan 0.000 0.497 106 V N 2.615 122.217 119.914 -0.521 0.000 3.159 106 V HA 0.813 4.933 4.120 -0.001 0.000 0.308 106 V C 0.224 176.289 176.094 -0.049 0.000 1.190 106 V CA -0.905 61.156 62.300 -0.398 0.000 1.037 106 V CB 1.144 32.809 31.823 -0.263 0.000 1.060 106 V HN 0.727 nan 8.190 nan 0.000 0.437 107 G N -0.456 108.434 108.800 0.150 0.000 2.594 107 G HA2 0.236 4.196 3.960 -0.001 0.000 0.243 107 G HA3 0.236 4.196 3.960 -0.001 0.000 0.243 107 G C 0.065 175.019 174.900 0.090 0.000 1.229 107 G CA 0.397 45.588 45.100 0.153 0.000 0.843 107 G HN 1.257 nan 8.290 nan 0.000 0.578 108 Y N 0.243 120.525 120.300 -0.029 0.000 2.200 108 Y HA -0.188 4.362 4.550 -0.001 0.000 0.290 108 Y C 2.270 178.109 175.900 -0.102 0.000 1.137 108 Y CA 1.631 59.686 58.100 -0.075 0.000 1.163 108 Y CB 0.137 38.566 38.460 -0.051 0.000 0.988 108 Y HN 0.538 nan 8.280 nan 0.000 0.518 109 D N 0.498 120.731 120.400 -0.279 0.000 2.230 109 D HA -0.207 4.432 4.640 -0.001 0.000 0.189 109 D C 0.259 176.350 176.300 -0.349 0.000 1.006 109 D CA 1.659 55.438 54.000 -0.368 0.000 0.853 109 D CB -0.201 40.512 40.800 -0.144 0.000 0.959 109 D HN 0.368 nan 8.370 nan 0.000 0.449 110 E N 0.162 120.203 120.200 -0.266 0.000 2.518 110 E HA 0.310 4.660 4.350 -0.001 0.000 0.240 110 E C -0.673 175.610 176.600 -0.529 0.000 0.996 110 E CA -0.333 55.785 56.400 -0.470 0.000 0.768 110 E CB 1.300 30.886 29.700 -0.190 0.000 1.329 110 E HN 0.168 nan 8.360 nan 0.000 0.408 111 I N 3.364 123.471 120.570 -0.771 0.000 2.569 111 I HA 0.585 4.754 4.170 -0.001 0.000 0.290 111 I C -1.753 174.012 176.117 -0.586 0.000 1.088 111 I CA -0.689 60.346 61.300 -0.442 0.000 1.047 111 I CB 0.963 38.890 38.000 -0.122 0.000 1.237 111 I HN 0.127 nan 8.210 nan 0.000 0.421 112 F N 4.018 124.016 119.950 0.080 0.000 2.715 112 F HA 0.552 5.078 4.527 -0.001 0.000 0.318 112 F C 1.199 177.074 175.800 0.125 0.000 1.141 112 F CA -1.157 56.888 58.000 0.076 0.000 0.950 112 F CB 0.825 39.853 39.000 0.047 0.000 1.374 112 F HN 0.403 nan 8.300 nan 0.000 0.477 113 G N -0.413 108.570 108.800 0.305 0.000 2.843 113 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.205 113 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.205 113 G C 1.191 176.277 174.900 0.309 0.000 1.160 113 G CA 0.669 45.923 45.100 0.256 0.000 0.819 113 G HN 0.701 nan 8.290 nan 0.000 0.516 114 R N -0.150 120.520 120.500 0.284 0.000 2.046 114 R HA 0.298 4.637 4.340 -0.001 0.000 0.223 114 R C 2.123 178.556 176.300 0.222 0.000 1.179 114 R CA 0.743 56.950 56.100 0.179 0.000 0.952 114 R CB -0.309 29.992 30.300 0.002 0.000 0.843 114 R HN 0.132 nan 8.270 nan 0.000 0.439 115 K N 0.104 120.646 120.400 0.237 0.000 2.063 115 K HA 0.092 4.412 4.320 -0.001 0.000 0.204 115 K C -0.341 176.305 176.600 0.077 0.000 1.039 115 K CA 1.033 57.434 56.287 0.190 0.000 0.957 115 K CB 0.356 32.953 32.500 0.162 0.000 0.764 115 K HN 0.329 nan 8.250 nan 0.000 0.447 116 D N -0.366 120.024 120.400 -0.018 0.000 2.977 116 D HA 0.075 4.715 4.640 -0.001 0.000 0.220 116 D C -1.135 175.089 176.300 -0.128 0.000 1.267 116 D CA -0.404 53.414 54.000 -0.302 0.000 0.884 116 D CB 1.274 41.757 40.800 -0.527 0.000 1.667 116 D HN 0.179 nan 8.370 nan 0.000 0.536 117 Y N -0.149 120.121 120.300 -0.049 0.000 2.833 117 Y HA 0.501 5.051 4.550 -0.000 0.000 0.339 117 Y C -0.389 175.445 175.900 -0.110 0.000 1.032 117 Y CA -0.762 57.314 58.100 -0.040 0.000 1.450 117 Y CB 0.255 38.727 38.460 0.020 0.000 1.296 117 Y HN 0.142 nan 8.280 nan 0.000 0.535 118 I N 2.022 122.506 120.570 -0.144 0.000 2.499 118 I HA 0.280 4.449 4.170 -0.001 0.000 0.288 118 I C -0.166 175.839 176.117 -0.187 0.000 1.048 118 I CA -1.082 60.090 61.300 -0.213 0.000 1.062 118 I CB 2.222 39.981 38.000 -0.402 0.000 1.238 118 I HN 0.361 nan 8.210 nan 0.000 0.426 119 S N 5.674 121.291 115.700 -0.140 0.000 2.586 119 S HA 0.437 4.907 4.470 -0.001 0.000 0.274 119 S C 1.231 175.787 174.600 -0.073 0.000 1.281 119 S CA -0.622 57.536 58.200 -0.070 0.000 1.035 119 S CB 1.914 65.095 63.200 -0.031 0.000 0.962 119 S HN 0.654 nan 8.310 nan 0.000 0.512 120 I N 0.338 120.916 120.570 0.013 0.000 2.315 120 I HA -0.116 4.054 4.170 -0.001 0.000 0.248 120 I C 0.628 176.756 176.117 0.019 0.000 1.117 120 I CA 1.314 62.644 61.300 0.049 0.000 1.404 120 I CB -0.144 37.979 38.000 0.205 0.000 1.071 120 I HN 0.694 nan 8.210 nan 0.000 0.419 121 D N 1.328 121.740 120.400 0.019 0.000 2.494 121 D HA 0.015 4.654 4.640 -0.001 0.000 0.249 121 D C 0.127 176.395 176.300 -0.054 0.000 1.223 121 D CA 0.112 54.110 54.000 -0.004 0.000 0.865 121 D CB -0.059 40.749 40.800 0.014 0.000 0.974 121 D HN 0.313 nan 8.370 nan 0.000 0.491 122 S N -1.787 113.864 115.700 -0.081 0.000 2.537 122 S HA 0.475 4.945 4.470 -0.001 0.000 0.301 122 S C -1.928 172.597 174.600 -0.124 0.000 1.092 122 S CA -1.493 56.632 58.200 -0.125 0.000 1.048 122 S CB 2.628 65.722 63.200 -0.178 0.000 1.053 122 S HN -0.255 nan 8.310 nan 0.000 0.501 123 P HA -0.200 nan 4.420 nan 0.000 0.214 123 P C 1.599 178.818 177.300 -0.134 0.000 1.172 123 P CA 1.350 64.386 63.100 -0.107 0.000 0.925 123 P CB -0.052 31.586 31.700 -0.103 0.000 0.793 124 M N -0.870 118.599 119.600 -0.218 0.000 2.144 124 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 124 M C 1.942 178.103 176.300 -0.232 0.000 1.067 124 M CA 2.138 57.270 55.300 -0.280 0.000 1.095 124 M CB -1.085 31.210 32.600 -0.508 0.000 1.365 124 M HN -0.134 nan 8.290 nan 0.000 0.406 125 A N -0.360 122.320 122.820 -0.235 0.000 2.015 125 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 125 A C 2.119 179.674 177.584 -0.049 0.000 1.163 125 A CA 1.301 53.250 52.037 -0.147 0.000 0.646 125 A CB -0.496 18.424 19.000 -0.132 0.000 0.806 125 A HN 0.432 nan 8.150 nan 0.000 0.448 126 R N -0.316 120.154 120.500 -0.051 0.000 2.055 126 R HA 0.011 4.350 4.340 -0.001 0.000 0.228 126 R C 2.544 178.847 176.300 0.004 0.000 1.143 126 R CA 1.452 57.545 56.100 -0.011 0.000 0.945 126 R CB -1.301 28.988 30.300 -0.019 0.000 0.841 126 R HN 0.481 nan 8.270 nan 0.000 0.429 127 A N 1.694 124.510 122.820 -0.007 0.000 1.865 127 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 127 A C 2.081 179.686 177.584 0.034 0.000 1.191 127 A CA 1.139 53.187 52.037 0.018 0.000 0.623 127 A CB -0.641 18.373 19.000 0.023 0.000 0.826 127 A HN 0.166 nan 8.150 nan 0.000 0.444 128 L N -0.499 120.743 121.223 0.032 0.000 2.456 128 L HA -0.036 4.303 4.340 -0.001 0.000 0.224 128 L C 2.067 178.975 176.870 0.064 0.000 1.148 128 L CA 1.061 55.940 54.840 0.065 0.000 0.825 128 L CB -1.225 40.897 42.059 0.106 0.000 0.937 128 L HN 0.372 nan 8.230 nan 0.000 0.450 129 L N 0.652 121.910 121.223 0.058 0.000 1.978 129 L HA -0.265 4.074 4.340 -0.001 0.000 0.235 129 L C 1.198 178.127 176.870 0.099 0.000 1.094 129 L CA 1.968 56.863 54.840 0.093 0.000 0.814 129 L CB -0.324 41.791 42.059 0.094 0.000 0.911 129 L HN 0.177 nan 8.230 nan 0.000 0.442 130 K N 0.417 120.866 120.400 0.080 0.000 2.540 130 K HA 0.329 4.649 4.320 -0.001 0.000 0.218 130 K C -1.010 175.605 176.600 0.024 0.000 1.017 130 K CA -0.152 56.169 56.287 0.055 0.000 1.029 130 K CB 0.657 33.220 32.500 0.105 0.000 1.348 130 K HN 0.171 nan 8.250 nan 0.000 0.508 131 K N 1.590 121.993 120.400 0.005 0.000 2.468 131 K HA 0.208 4.528 4.320 -0.001 0.000 0.252 131 K C -0.664 175.929 176.600 -0.011 0.000 0.932 131 K CA -0.852 55.436 56.287 0.002 0.000 0.794 131 K CB 2.689 35.198 32.500 0.015 0.000 1.241 131 K HN 0.293 nan 8.250 nan 0.000 0.428 132 E N 0.610 120.801 120.200 -0.014 0.000 2.455 132 E HA -0.099 4.251 4.350 -0.001 0.000 0.259 132 E C 1.185 177.782 176.600 -0.005 0.000 1.245 132 E CA 0.395 56.786 56.400 -0.015 0.000 1.013 132 E CB 0.614 30.307 29.700 -0.013 0.000 0.978 132 E HN 0.429 nan 8.360 nan 0.000 0.479 133 V N -0.330 119.584 119.914 0.000 0.000 3.099 133 V HA -0.011 4.108 4.120 -0.001 0.000 0.269 133 V C 0.856 176.962 176.094 0.020 0.000 1.150 133 V CA 1.732 64.040 62.300 0.014 0.000 1.165 133 V CB -0.752 31.079 31.823 0.014 0.000 0.756 133 V HN 0.581 nan 8.190 nan 0.000 0.527 134 G N -0.360 108.443 108.800 0.004 0.000 4.973 134 G HA2 0.251 4.211 3.960 -0.001 0.000 0.211 134 G HA3 0.251 4.211 3.960 -0.001 0.000 0.211 134 G C -0.674 174.184 174.900 -0.071 0.000 0.784 134 G CA -0.178 44.921 45.100 -0.002 0.000 0.657 134 G HN 0.342 nan 8.290 nan 0.000 0.480 135 D N 0.399 120.750 120.400 -0.082 0.000 2.387 135 D HA 0.488 5.128 4.640 -0.001 0.000 0.255 135 D C -0.374 175.765 176.300 -0.268 0.000 1.081 135 D CA -0.369 53.545 54.000 -0.142 0.000 0.994 135 D CB 1.958 42.717 40.800 -0.068 0.000 1.127 135 D HN -0.020 nan 8.370 nan 0.000 0.513 136 L N 1.714 122.749 121.223 -0.313 0.000 2.287 136 L HA 0.426 4.765 4.340 -0.001 0.000 0.280 136 L C 0.383 177.202 176.870 -0.085 0.000 1.055 136 L CA -0.387 54.228 54.840 -0.375 0.000 0.863 136 L CB 0.832 42.645 42.059 -0.409 0.000 1.245 136 L HN 0.253 nan 8.230 nan 0.000 0.432 137 A N 3.026 125.866 122.820 0.033 0.000 2.304 137 A HA 0.809 5.128 4.320 -0.001 0.000 0.301 137 A C -0.066 177.620 177.584 0.170 0.000 1.132 137 A CA -0.513 51.586 52.037 0.104 0.000 0.819 137 A CB 0.970 20.052 19.000 0.136 0.000 1.094 137 A HN 0.525 nan 8.150 nan 0.000 0.492 138 V N 0.370 120.360 119.914 0.128 0.000 2.715 138 V HA 0.888 5.007 4.120 -0.001 0.000 0.310 138 V C -0.166 176.000 176.094 0.120 0.000 1.054 138 V CA -0.541 61.843 62.300 0.139 0.000 0.928 138 V CB 0.978 32.854 31.823 0.088 0.000 1.007 138 V HN 1.754 nan 8.190 nan 0.000 0.437 139 V N 2.065 122.062 119.914 0.138 0.000 2.808 139 V HA 0.859 4.979 4.120 -0.001 0.000 0.308 139 V C -1.182 174.959 176.094 0.079 0.000 1.099 139 V CA -0.349 62.000 62.300 0.082 0.000 0.920 139 V CB 1.698 33.547 31.823 0.042 0.000 1.014 139 V HN 1.370 nan 8.190 nan 0.000 0.425 140 N N 2.323 121.048 118.700 0.041 0.000 2.265 140 N HA 0.904 5.644 4.740 -0.001 0.000 0.300 140 N C -0.567 174.951 175.510 0.014 0.000 1.148 140 N CA -0.033 53.038 53.050 0.035 0.000 0.772 140 N CB 2.431 40.936 38.487 0.029 0.000 1.434 140 N HN 1.181 nan 8.380 nan 0.000 0.481 141 T N -2.051 112.512 114.554 0.015 0.000 2.749 141 T HA 0.448 4.797 4.350 -0.001 0.000 0.310 141 T C -2.291 172.413 174.700 0.006 0.000 1.496 141 T CA -0.987 61.114 62.100 0.001 0.000 1.006 141 T CB 0.664 69.528 68.868 -0.007 0.000 1.457 141 T HN 0.246 nan 8.240 nan 0.000 0.497 142 P HA -0.198 nan 4.420 nan 0.000 0.222 142 P C 1.322 178.627 177.300 0.008 0.000 0.821 142 P CA 2.835 65.936 63.100 0.001 0.000 1.062 142 P CB -0.351 31.346 31.700 -0.004 0.000 0.720 143 A N -1.495 121.331 122.820 0.010 0.000 2.238 143 A HA 0.313 4.632 4.320 -0.001 0.000 0.210 143 A C 1.347 178.948 177.584 0.027 0.000 1.179 143 A CA 0.604 52.651 52.037 0.016 0.000 0.827 143 A CB -0.890 18.119 19.000 0.015 0.000 0.856 143 A HN 0.328 nan 8.150 nan 0.000 0.488 144 G N 1.443 110.260 108.800 0.029 0.000 2.394 144 G HA2 0.457 4.417 3.960 -0.001 0.000 0.298 144 G HA3 0.457 4.417 3.960 -0.001 0.000 0.298 144 G C -0.372 174.563 174.900 0.059 0.000 1.087 144 G CA -0.352 44.777 45.100 0.048 0.000 1.035 144 G HN 0.620 nan 8.290 nan 0.000 0.420 145 E N 1.344 121.588 120.200 0.073 0.000 2.158 145 E HA 0.729 5.078 4.350 -0.001 0.000 0.271 145 E C -0.450 176.224 176.600 0.123 0.000 0.911 145 E CA -1.053 55.394 56.400 0.078 0.000 0.767 145 E CB 2.197 31.928 29.700 0.052 0.000 1.120 145 E HN 0.482 nan 8.360 nan 0.000 0.405 146 A N 2.264 125.184 122.820 0.166 0.000 2.547 146 A HA 0.634 4.954 4.320 -0.001 0.000 0.297 146 A C -1.009 176.745 177.584 0.283 0.000 1.056 146 A CA -0.867 51.335 52.037 0.276 0.000 0.688 146 A CB 1.872 21.212 19.000 0.566 0.000 1.282 146 A HN 0.730 nan 8.150 nan 0.000 0.400 147 S N 1.175 116.973 115.700 0.164 0.000 2.519 147 S HA 0.842 5.311 4.470 -0.001 0.000 0.309 147 S C -0.997 173.653 174.600 0.083 0.000 1.100 147 S CA -0.567 57.724 58.200 0.150 0.000 1.059 147 S CB 1.008 64.238 63.200 0.050 0.000 1.008 147 S HN 0.730 nan 8.310 nan 0.000 0.478 148 W N 1.544 122.957 121.300 0.189 0.000 3.033 148 W HA 0.446 5.106 4.660 -0.001 0.000 0.336 148 W C -1.885 174.831 176.519 0.328 0.000 1.173 148 W CA -0.807 56.681 57.345 0.237 0.000 1.185 148 W CB 2.295 31.857 29.460 0.171 0.000 1.425 148 W HN 0.672 nan 8.180 nan 0.000 0.536 149 Y N 1.224 121.669 120.300 0.241 0.000 2.328 149 Y HA 0.301 4.850 4.550 -0.001 0.000 0.337 149 Y C 0.502 176.506 175.900 0.173 0.000 0.966 149 Y CA -0.975 57.216 58.100 0.152 0.000 1.136 149 Y CB 1.184 39.683 38.460 0.065 0.000 1.170 149 Y HN -0.121 nan 8.280 nan 0.000 0.470 150 V N 5.028 125.060 119.914 0.196 0.000 2.485 150 V HA -0.018 4.101 4.120 -0.001 0.000 0.287 150 V C 0.713 176.880 176.094 0.122 0.000 1.022 150 V CA 0.171 62.554 62.300 0.138 0.000 1.067 150 V CB 0.564 32.430 31.823 0.072 0.000 0.967 150 V HN 0.819 nan 8.190 nan 0.000 0.479 151 N N 3.413 122.173 118.700 0.099 0.000 2.433 151 N HA 0.284 5.023 4.740 -0.001 0.000 0.213 151 N C 0.204 175.741 175.510 0.045 0.000 1.032 151 N CA 0.921 54.017 53.050 0.077 0.000 1.047 151 N CB 0.634 39.161 38.487 0.067 0.000 1.293 151 N HN 0.737 nan 8.380 nan 0.000 0.524 152 A N 0.187 123.022 122.820 0.025 0.000 2.414 152 A HA 0.678 4.998 4.320 -0.001 0.000 0.306 152 A C -1.428 176.173 177.584 0.028 0.000 1.054 152 A CA -0.487 51.565 52.037 0.025 0.000 0.724 152 A CB 1.102 20.113 19.000 0.017 0.000 1.267 152 A HN 0.213 nan 8.150 nan 0.000 0.418 153 I N 1.514 122.119 120.570 0.058 0.000 2.330 153 I HA 0.355 4.525 4.170 -0.001 0.000 0.289 153 I C -0.108 176.106 176.117 0.162 0.000 1.001 153 I CA 0.281 61.646 61.300 0.109 0.000 1.193 153 I CB 1.491 39.580 38.000 0.149 0.000 1.345 153 I HN 0.616 nan 8.210 nan 0.000 0.461 154 E N 5.729 126.024 120.200 0.159 0.000 2.185 154 E HA 0.371 4.721 4.350 -0.001 0.000 0.261 154 E C -1.524 175.218 176.600 0.236 0.000 0.879 154 E CA -0.732 55.770 56.400 0.170 0.000 0.756 154 E CB 1.637 31.360 29.700 0.039 0.000 1.152 154 E HN 0.340 nan 8.360 nan 0.000 0.416 155 Y N 2.013 122.384 120.300 0.118 0.000 2.369 155 Y HA 0.428 4.978 4.550 -0.001 0.000 0.337 155 Y C 0.018 175.977 175.900 0.098 0.000 0.961 155 Y CA -0.444 57.747 58.100 0.150 0.000 1.186 155 Y CB 1.152 39.671 38.460 0.098 0.000 1.139 155 Y HN 0.272 nan 8.280 nan 0.000 0.494 156 V N 0.000 120.054 119.914 0.234 0.000 2.409 156 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 156 V CA 0.000 62.378 62.300 0.130 0.000 1.235 156 V CB 0.000 31.834 31.823 0.019 0.000 1.184 156 V HN 0.000 nan 8.190 nan 0.000 0.556