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 2ril_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXSAPVTLIN PFKVPADKLE AAIEYWEAHR DFXAQQPGYL STQLHQSIDE DATA SEQUENCE GATYQLINVA IWQSEADFYQ AAQKXRQALG XXXXEGLXGN PALYRVIRT 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.914 174.900 0.024 0.000 0.946 0 G CA 0.000 45.112 45.100 0.020 0.000 0.502 3 A N 1.604 124.441 122.820 0.029 0.000 2.608 3 A HA 0.890 5.210 4.320 -0.000 0.000 0.292 3 A C -3.412 174.191 177.584 0.032 0.000 1.066 3 A CA -1.533 50.520 52.037 0.027 0.000 0.676 3 A CB 0.905 19.917 19.000 0.020 0.000 1.277 3 A HN 0.430 nan 8.150 nan 0.000 0.413 4 P HA 0.297 nan 4.420 nan 0.000 0.266 4 P C -0.631 176.693 177.300 0.039 0.000 1.193 4 P CA 0.183 63.309 63.100 0.043 0.000 0.770 4 P CB 0.711 32.427 31.700 0.026 0.000 0.836 5 V N 2.375 122.324 119.914 0.059 0.000 3.049 5 V HA 0.478 4.598 4.120 -0.000 0.000 0.309 5 V C -0.999 175.134 176.094 0.064 0.000 1.148 5 V CA -0.357 61.962 62.300 0.032 0.000 0.990 5 V CB 2.717 34.521 31.823 -0.032 0.000 1.039 5 V HN 0.441 nan 8.190 nan 0.000 0.430 6 T N 6.239 120.825 114.554 0.053 0.000 2.779 6 T HA 0.512 4.862 4.350 -0.000 0.000 0.280 6 T C -0.643 174.095 174.700 0.063 0.000 0.987 6 T CA -0.148 61.998 62.100 0.077 0.000 0.966 6 T CB 1.100 70.006 68.868 0.063 0.000 0.933 6 T HN 0.654 nan 8.240 nan 0.000 0.442 7 L N 5.398 126.654 121.223 0.055 0.000 2.290 7 L HA 0.594 4.934 4.340 -0.000 0.000 0.284 7 L C -0.983 175.929 176.870 0.070 0.000 1.078 7 L CA -0.058 54.770 54.840 -0.021 0.000 0.815 7 L CB 0.061 42.105 42.059 -0.026 0.000 1.162 7 L HN 0.595 nan 8.230 nan 0.000 0.435 8 I N 5.150 125.765 120.570 0.075 0.000 2.389 8 I HA 0.373 4.543 4.170 -0.000 0.000 0.288 8 I C -0.542 175.543 176.117 -0.054 0.000 0.999 8 I CA -0.524 60.739 61.300 -0.061 0.000 1.129 8 I CB 1.559 39.353 38.000 -0.344 0.000 1.288 8 I HN 0.586 nan 8.210 nan 0.000 0.444 9 N N 8.435 127.073 118.700 -0.104 0.000 2.623 9 N HA 0.390 5.130 4.740 -0.000 0.000 0.256 9 N C -2.833 172.379 175.510 -0.496 0.000 1.045 9 N CA -1.946 50.942 53.050 -0.270 0.000 0.863 9 N CB 1.962 40.340 38.487 -0.182 0.000 1.182 9 N HN 0.182 nan 8.380 nan 0.000 0.523 10 P HA 0.309 nan 4.420 nan 0.000 0.286 10 P C -1.014 175.938 177.300 -0.581 0.000 1.269 10 P CA -0.170 62.530 63.100 -0.667 0.000 0.787 10 P CB 0.438 31.372 31.700 -1.277 0.000 0.920 11 F N 2.005 121.961 119.950 0.010 0.000 2.458 11 F HA 0.388 4.916 4.527 0.000 0.000 0.336 11 F C 1.174 177.154 175.800 0.300 0.000 1.114 11 F CA -0.634 57.455 58.000 0.149 0.000 0.987 11 F CB 1.898 40.959 39.000 0.102 0.000 1.130 11 F HN -0.000 nan 8.300 nan 0.000 0.458 12 K N 3.118 123.767 120.400 0.416 0.000 2.284 12 K HA 0.453 4.773 4.320 -0.000 0.000 0.287 12 K C -0.974 175.727 176.600 0.169 0.000 1.081 12 K CA -0.445 55.983 56.287 0.236 0.000 0.910 12 K CB 1.266 33.850 32.500 0.141 0.000 1.088 12 K HN 0.330 nan 8.250 nan 0.000 0.478 13 V N 5.811 125.797 119.914 0.120 0.000 2.383 13 V HA 0.182 4.302 4.120 -0.000 0.000 0.275 13 V C -2.001 174.109 176.094 0.027 0.000 1.036 13 V CA -2.125 60.212 62.300 0.061 0.000 0.889 13 V CB 0.948 32.801 31.823 0.050 0.000 0.985 13 V HN 0.639 nan 8.190 nan 0.000 0.459 14 P HA 0.146 nan 4.420 nan 0.000 0.267 14 P C -0.096 177.204 177.300 0.000 0.000 1.200 14 P CA -0.000 63.100 63.100 0.001 0.000 0.772 14 P CB 0.423 32.118 31.700 -0.007 0.000 0.855 15 A N 2.578 125.397 122.820 -0.002 0.000 2.584 15 A HA 0.065 4.385 4.320 -0.000 0.000 0.239 15 A C 1.095 178.678 177.584 -0.001 0.000 1.043 15 A CA 0.774 52.810 52.037 -0.002 0.000 0.756 15 A CB -0.914 18.084 19.000 -0.004 0.000 0.963 15 A HN 0.726 nan 8.150 nan 0.000 0.511 16 D N -0.432 119.968 120.400 0.000 0.000 3.046 16 D HA -0.116 4.524 4.640 -0.000 0.000 0.210 16 D C 0.407 176.708 176.300 0.002 0.000 1.124 16 D CA 1.979 55.980 54.000 0.001 0.000 0.986 16 D CB -0.316 40.485 40.800 0.001 0.000 1.118 16 D HN 0.588 nan 8.370 nan 0.000 0.416 17 K N -0.053 120.347 120.400 0.000 0.000 2.593 17 K HA 0.230 4.550 4.320 -0.000 0.000 0.208 17 K C 1.482 178.081 176.600 -0.001 0.000 1.051 17 K CA -0.389 55.898 56.287 -0.001 0.000 1.111 17 K CB 0.281 32.776 32.500 -0.009 0.000 0.849 17 K HN 0.244 nan 8.250 nan 0.000 0.479 18 L N 1.634 122.859 121.223 0.002 0.000 2.017 18 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 18 L C 2.202 179.076 176.870 0.006 0.000 1.073 18 L CA 2.093 56.934 54.840 0.000 0.000 0.745 18 L CB -0.171 41.889 42.059 0.002 0.000 0.894 18 L HN 0.157 nan 8.230 nan 0.000 0.432 19 E N -0.256 119.952 120.200 0.014 0.000 2.072 19 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 19 E C 2.107 178.733 176.600 0.044 0.000 0.985 19 E CA 1.435 57.852 56.400 0.027 0.000 0.801 19 E CB -0.369 29.347 29.700 0.026 0.000 0.750 19 E HN 0.543 nan 8.360 nan 0.000 0.452 20 A N 0.784 123.626 122.820 0.037 0.000 1.908 20 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 20 A C 2.437 180.063 177.584 0.070 0.000 1.181 20 A CA 2.139 54.207 52.037 0.052 0.000 0.627 20 A CB -1.033 17.984 19.000 0.029 0.000 0.818 20 A HN 0.391 nan 8.150 nan 0.000 0.445 21 A N -0.013 122.822 122.820 0.026 0.000 1.902 21 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 21 A C 2.105 179.738 177.584 0.080 0.000 1.181 21 A CA 1.477 53.515 52.037 0.001 0.000 0.623 21 A CB -0.635 18.324 19.000 -0.070 0.000 0.818 21 A HN 0.500 nan 8.150 nan 0.000 0.443 22 I N -0.314 120.296 120.570 0.067 0.000 2.163 22 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 22 I C 2.498 178.761 176.117 0.242 0.000 1.085 22 I CA 1.892 63.268 61.300 0.126 0.000 1.347 22 I CB -0.462 37.578 38.000 0.066 0.000 1.044 22 I HN 0.432 nan 8.210 nan 0.000 0.408 23 E N -0.296 120.015 120.200 0.184 0.000 2.106 23 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 23 E C 2.053 178.780 176.600 0.212 0.000 0.984 23 E CA 1.118 57.623 56.400 0.175 0.000 0.806 23 E CB -0.195 29.578 29.700 0.121 0.000 0.750 23 E HN 0.519 nan 8.360 nan 0.000 0.458 24 Y N 0.062 120.428 120.300 0.111 0.000 2.145 24 Y HA -0.292 4.258 4.550 -0.000 0.000 0.286 24 Y C 2.091 178.107 175.900 0.194 0.000 1.145 24 Y CA 1.935 60.116 58.100 0.135 0.000 1.148 24 Y CB -0.365 38.130 38.460 0.060 0.000 0.981 24 Y HN 0.159 nan 8.280 nan 0.000 0.507 25 W N 1.736 123.100 121.300 0.107 0.000 2.358 25 W HA -0.184 4.476 4.660 0.001 0.000 0.303 25 W C 2.074 178.632 176.519 0.065 0.000 1.208 25 W CA 2.437 59.787 57.345 0.009 0.000 1.274 25 W CB -0.307 29.111 29.460 -0.070 0.000 1.138 25 W HN 0.184 nan 8.180 nan 0.000 0.515 26 E N -0.012 120.286 120.200 0.163 0.000 2.085 26 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 26 E C 2.343 178.835 176.600 -0.180 0.000 0.994 26 E CA 1.425 57.796 56.400 -0.049 0.000 0.801 26 E CB -0.595 29.193 29.700 0.147 0.000 0.743 26 E HN 0.343 nan 8.360 nan 0.000 0.453 27 A N 0.934 123.693 122.820 -0.103 0.000 1.902 27 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 27 A C 1.683 179.104 177.584 -0.270 0.000 1.181 27 A CA 1.797 53.736 52.037 -0.163 0.000 0.623 27 A CB -0.728 18.180 19.000 -0.153 0.000 0.818 27 A HN 0.243 nan 8.150 nan 0.000 0.443 28 H N -0.962 117.883 119.070 -0.375 0.000 2.357 28 H HA -0.045 4.511 4.556 0.000 0.000 0.301 28 H C 2.174 177.318 175.328 -0.308 0.000 1.082 28 H CA 1.569 57.418 56.048 -0.331 0.000 1.342 28 H CB -0.161 29.377 29.762 -0.374 0.000 1.389 28 H HN 0.487 nan 8.280 nan 0.000 0.511 29 R N 0.920 121.122 120.500 -0.496 0.000 2.096 29 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 29 R C 1.077 177.178 176.300 -0.331 0.000 1.139 29 R CA 2.097 57.881 56.100 -0.526 0.000 0.952 29 R CB -0.165 29.584 30.300 -0.918 0.000 0.854 29 R HN 0.321 nan 8.270 nan 0.000 0.436 30 D N 0.023 120.267 120.400 -0.260 0.000 2.149 30 D HA -0.161 4.479 4.640 -0.000 0.000 0.198 30 D C 0.911 177.112 176.300 -0.165 0.000 0.990 30 D CA 0.818 54.703 54.000 -0.193 0.000 0.839 30 D CB -0.346 40.375 40.800 -0.132 0.000 0.948 30 D HN 0.128 nan 8.370 nan 0.000 0.460 34 Q N 0.716 120.244 119.800 -0.454 0.000 2.403 34 Q HA 0.134 4.474 4.340 -0.000 0.000 0.203 34 Q C -0.174 175.667 176.000 -0.265 0.000 0.932 34 Q CA 0.596 56.203 55.803 -0.328 0.000 0.945 34 Q CB 0.277 28.803 28.738 -0.355 0.000 1.045 34 Q HN 0.649 nan 8.270 nan 0.000 0.511 35 Q N 0.904 120.569 119.800 -0.225 0.000 2.235 35 Q HA 0.372 4.712 4.340 -0.000 0.000 0.250 35 Q C -2.228 173.816 176.000 0.073 0.000 0.909 35 Q CA -2.348 53.420 55.803 -0.059 0.000 0.910 35 Q CB 0.338 29.129 28.738 0.089 0.000 1.223 35 Q HN -0.033 nan 8.270 nan 0.000 0.432 36 P HA 0.052 nan 4.420 nan 0.000 0.264 36 P C 0.618 178.061 177.300 0.239 0.000 1.183 36 P CA 1.008 64.177 63.100 0.115 0.000 0.763 36 P CB 0.380 32.131 31.700 0.085 0.000 0.807 37 G N 1.748 110.653 108.800 0.176 0.000 2.195 37 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 37 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 37 G C -0.053 174.901 174.900 0.091 0.000 0.984 37 G CA -0.287 44.949 45.100 0.226 0.000 0.633 37 G HN 0.583 nan 8.290 nan 0.000 0.525 38 Y N 1.621 121.719 120.300 -0.337 0.000 2.544 38 Y HA 0.522 5.073 4.550 0.000 0.000 0.330 38 Y C 1.429 177.031 175.900 -0.497 0.000 1.136 38 Y CA 0.469 58.006 58.100 -0.938 0.000 1.417 38 Y CB 0.322 38.292 38.460 -0.816 0.000 1.229 38 Y HN 0.077 nan 8.280 nan 0.000 0.532 39 L N 3.988 124.656 121.223 -0.925 0.000 2.435 39 L HA 0.252 4.592 4.340 -0.000 0.000 0.195 39 L C 0.374 176.888 176.870 -0.594 0.000 1.072 39 L CA 0.579 55.098 54.840 -0.536 0.000 0.833 39 L CB -0.094 41.777 42.059 -0.313 0.000 1.081 39 L HN 0.674 nan 8.230 nan 0.000 0.485 40 S N -2.440 112.758 115.700 -0.836 0.000 2.615 40 S HA 0.553 5.023 4.470 -0.000 0.000 0.268 40 S C -0.779 173.585 174.600 -0.394 0.000 1.146 40 S CA -0.627 57.291 58.200 -0.469 0.000 0.818 40 S CB 2.473 65.550 63.200 -0.206 0.000 1.111 40 S HN -0.048 nan 8.310 nan 0.000 0.465 41 T N 0.238 114.760 114.554 -0.053 0.000 2.853 41 T HA 0.611 4.961 4.350 -0.000 0.000 0.311 41 T C -2.189 172.595 174.700 0.140 0.000 1.307 41 T CA -0.400 61.775 62.100 0.125 0.000 1.019 41 T CB 1.929 71.030 68.868 0.388 0.000 1.264 41 T HN 0.700 nan 8.240 nan 0.000 0.497 42 Q N 2.418 122.300 119.800 0.136 0.000 2.337 42 Q HA 0.446 4.786 4.340 -0.000 0.000 0.260 42 Q C -1.475 174.510 176.000 -0.026 0.000 0.982 42 Q CA -0.772 55.031 55.803 0.000 0.000 0.734 42 Q CB 2.314 31.016 28.738 -0.060 0.000 1.272 42 Q HN 0.446 nan 8.270 nan 0.000 0.461 43 L N 3.250 124.351 121.223 -0.203 0.000 2.281 43 L HA 0.326 4.666 4.340 -0.000 0.000 0.285 43 L C -1.074 175.630 176.870 -0.277 0.000 1.074 43 L CA 0.098 54.710 54.840 -0.381 0.000 0.817 43 L CB 0.171 41.644 42.059 -0.977 0.000 1.168 43 L HN 0.519 nan 8.230 nan 0.000 0.434 44 H N 3.170 122.145 119.070 -0.159 0.000 2.458 44 H HA 0.488 5.045 4.556 0.001 0.000 0.330 44 H C -0.686 174.593 175.328 -0.081 0.000 1.111 44 H CA -0.291 55.702 56.048 -0.092 0.000 1.245 44 H CB 1.228 30.957 29.762 -0.056 0.000 1.456 44 H HN 0.618 nan 8.280 nan 0.000 0.488 45 Q N 2.014 121.838 119.800 0.040 0.000 2.312 45 Q HA 0.361 4.701 4.340 -0.000 0.000 0.263 45 Q C -0.585 175.442 176.000 0.045 0.000 0.995 45 Q CA -1.079 54.737 55.803 0.023 0.000 0.853 45 Q CB 1.151 29.880 28.738 -0.015 0.000 1.300 45 Q HN 0.833 nan 8.270 nan 0.000 0.448 46 S N 3.791 119.520 115.700 0.048 0.000 2.562 46 S HA 0.068 4.538 4.470 -0.000 0.000 0.281 46 S C 1.340 175.955 174.600 0.026 0.000 1.333 46 S CA -0.684 57.542 58.200 0.043 0.000 1.052 46 S CB 0.484 63.711 63.200 0.045 0.000 0.884 46 S HN 0.654 nan 8.310 nan 0.000 0.506 47 I N 1.052 121.636 120.570 0.023 0.000 2.179 47 I HA -0.052 4.118 4.170 -0.000 0.000 0.242 47 I C 1.197 177.320 176.117 0.010 0.000 1.088 47 I CA 1.181 62.490 61.300 0.014 0.000 1.357 47 I CB -1.455 36.553 38.000 0.012 0.000 1.051 47 I HN 0.750 nan 8.210 nan 0.000 0.409 48 D N 1.117 121.523 120.400 0.010 0.000 2.280 48 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 48 D C 1.137 177.440 176.300 0.006 0.000 1.129 48 D CA 0.036 54.039 54.000 0.005 0.000 0.848 48 D CB 1.185 41.987 40.800 0.002 0.000 1.107 48 D HN 0.154 nan 8.370 nan 0.000 0.471 49 E N 2.010 122.212 120.200 0.003 0.000 2.209 49 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 49 E C 1.431 178.029 176.600 -0.002 0.000 0.993 49 E CA 0.860 57.262 56.400 0.003 0.000 0.819 49 E CB 0.103 29.803 29.700 0.000 0.000 0.745 49 E HN 0.666 nan 8.360 nan 0.000 0.477 50 G N 0.153 108.948 108.800 -0.008 0.000 2.985 50 G HA2 0.223 4.183 3.960 -0.000 0.000 0.209 50 G HA3 0.223 4.183 3.960 -0.000 0.000 0.209 50 G C 0.384 175.267 174.900 -0.028 0.000 1.165 50 G CA 0.292 45.382 45.100 -0.017 0.000 0.776 50 G HN 0.292 nan 8.290 nan 0.000 0.541 51 A N -0.020 122.788 122.820 -0.019 0.000 2.520 51 A HA 0.382 4.702 4.320 -0.000 0.000 0.235 51 A C 1.789 179.327 177.584 -0.077 0.000 1.065 51 A CA 0.781 52.801 52.037 -0.028 0.000 0.764 51 A CB 0.186 19.192 19.000 0.010 0.000 1.002 51 A HN 0.174 nan 8.150 nan 0.000 0.502 52 T N 0.580 115.037 114.554 -0.162 0.000 2.665 52 T HA -0.123 4.226 4.350 -0.000 0.000 0.268 52 T C -0.053 174.394 174.700 -0.420 0.000 1.035 52 T CA 1.950 63.826 62.100 -0.374 0.000 1.151 52 T CB -0.391 68.104 68.868 -0.623 0.000 0.862 52 T HN 0.525 nan 8.240 nan 0.000 0.438 53 Y N 1.260 121.570 120.300 0.017 0.000 2.575 53 Y HA 0.414 4.963 4.550 -0.002 0.000 0.326 53 Y C 1.091 177.016 175.900 0.041 0.000 0.979 53 Y CA -1.454 56.668 58.100 0.037 0.000 1.286 53 Y CB 0.698 39.169 38.460 0.018 0.000 1.093 53 Y HN 0.068 nan 8.280 nan 0.000 0.501 54 Q N 2.357 122.258 119.800 0.167 0.000 2.297 54 Q HA 0.091 4.431 4.340 -0.000 0.000 0.204 54 Q C -0.589 175.476 176.000 0.107 0.000 0.962 54 Q CA 1.019 56.883 55.803 0.103 0.000 0.879 54 Q CB 0.351 29.126 28.738 0.062 0.000 0.947 54 Q HN 0.620 nan 8.270 nan 0.000 0.462 55 L N 1.085 122.408 121.223 0.167 0.000 2.386 55 L HA 0.542 4.882 4.340 -0.000 0.000 0.271 55 L C -0.931 176.084 176.870 0.242 0.000 0.993 55 L CA -0.729 54.200 54.840 0.148 0.000 0.819 55 L CB 2.223 44.320 42.059 0.063 0.000 1.294 55 L HN 0.025 nan 8.230 nan 0.000 0.414 56 I N 2.309 122.965 120.570 0.144 0.000 2.500 56 I HA 0.274 4.444 4.170 -0.000 0.000 0.286 56 I C -0.751 175.426 176.117 0.099 0.000 1.063 56 I CA -0.523 60.819 61.300 0.070 0.000 1.062 56 I CB 2.104 40.054 38.000 -0.083 0.000 1.223 56 I HN 0.520 nan 8.210 nan 0.000 0.435 57 N N 5.131 123.926 118.700 0.158 0.000 2.498 57 N HA 0.514 5.253 4.740 -0.000 0.000 0.287 57 N C -1.231 174.382 175.510 0.171 0.000 1.097 57 N CA -0.177 52.995 53.050 0.204 0.000 0.973 57 N CB 1.603 40.357 38.487 0.445 0.000 1.153 57 N HN 0.287 nan 8.380 nan 0.000 0.472 58 V N 1.889 121.926 119.914 0.205 0.000 2.380 58 V HA 0.752 4.872 4.120 -0.000 0.000 0.286 58 V C -0.349 175.846 176.094 0.169 0.000 1.015 58 V CA -0.869 61.511 62.300 0.134 0.000 0.834 58 V CB 0.640 32.509 31.823 0.077 0.000 1.009 58 V HN 0.849 nan 8.190 nan 0.000 0.428 59 A N 5.849 128.779 122.820 0.183 0.000 2.374 59 A HA 0.955 5.275 4.320 -0.000 0.000 0.317 59 A C -0.857 176.775 177.584 0.080 0.000 1.094 59 A CA -0.644 51.480 52.037 0.144 0.000 0.765 59 A CB 1.318 20.518 19.000 0.334 0.000 1.268 59 A HN 0.735 nan 8.150 nan 0.000 0.438 60 I N 0.967 121.458 120.570 -0.132 0.000 2.406 60 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 60 I C -1.236 174.708 176.117 -0.288 0.000 0.999 60 I CA -0.183 61.055 61.300 -0.103 0.000 1.124 60 I CB 1.466 39.398 38.000 -0.114 0.000 1.289 60 I HN 0.721 nan 8.210 nan 0.000 0.441 61 W N 3.981 125.236 121.300 -0.074 0.000 2.706 61 W HA 0.372 5.031 4.660 -0.001 0.000 0.346 61 W C 1.152 177.658 176.519 -0.021 0.000 1.071 61 W CA -0.341 56.990 57.345 -0.023 0.000 1.206 61 W CB 1.232 30.733 29.460 0.068 0.000 1.413 61 W HN 0.434 nan 8.180 nan 0.000 0.542 62 Q N 1.387 121.319 119.800 0.221 0.000 2.224 62 Q HA -0.053 4.287 4.340 -0.000 0.000 0.203 62 Q C 0.304 176.380 176.000 0.127 0.000 0.970 62 Q CA 1.544 57.424 55.803 0.128 0.000 0.865 62 Q CB 0.156 28.959 28.738 0.109 0.000 0.922 62 Q HN 0.380 nan 8.270 nan 0.000 0.445 63 S N -2.931 112.869 115.700 0.168 0.000 2.587 63 S HA 0.293 4.763 4.470 -0.000 0.000 0.269 63 S C 0.094 174.710 174.600 0.028 0.000 1.154 63 S CA -0.710 57.542 58.200 0.086 0.000 0.824 63 S CB 0.775 64.020 63.200 0.074 0.000 1.118 63 S HN 0.203 nan 8.310 nan 0.000 0.462 64 E N 0.837 120.998 120.200 -0.066 0.000 2.058 64 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 64 E C 2.316 178.740 176.600 -0.293 0.000 0.997 64 E CA 1.515 57.741 56.400 -0.291 0.000 0.801 64 E CB -0.426 29.178 29.700 -0.160 0.000 0.746 64 E HN 0.736 nan 8.360 nan 0.000 0.450 65 A N 1.830 124.645 122.820 -0.009 0.000 1.883 65 A HA -0.264 4.055 4.320 -0.000 0.000 0.217 65 A C 1.769 179.374 177.584 0.036 0.000 1.186 65 A CA 2.025 54.117 52.037 0.092 0.000 0.624 65 A CB -0.522 18.536 19.000 0.096 0.000 0.822 65 A HN 0.131 nan 8.150 nan 0.000 0.444 66 D N -1.183 119.245 120.400 0.047 0.000 2.097 66 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 66 D C 1.641 177.870 176.300 -0.118 0.000 0.989 66 D CA 1.408 55.462 54.000 0.091 0.000 0.827 66 D CB -0.513 40.452 40.800 0.275 0.000 0.966 66 D HN 0.487 nan 8.370 nan 0.000 0.456 67 F N 0.806 120.469 119.950 -0.478 0.000 2.095 67 F HA -0.282 4.246 4.527 0.001 0.000 0.298 67 F C 2.066 177.527 175.800 -0.565 0.000 1.104 67 F CA 1.365 58.728 58.000 -1.061 0.000 1.232 67 F CB -0.463 37.842 39.000 -1.158 0.000 0.987 67 F HN -0.081 nan 8.300 nan 0.000 0.475 68 Y N 0.658 120.777 120.300 -0.302 0.000 2.224 68 Y HA -0.212 4.338 4.550 -0.001 0.000 0.289 68 Y C 2.620 178.355 175.900 -0.276 0.000 1.146 68 Y CA 1.295 59.233 58.100 -0.269 0.000 1.182 68 Y CB -1.297 37.132 38.460 -0.051 0.000 0.983 68 Y HN 0.159 nan 8.280 nan 0.000 0.524 69 Q N -0.210 119.563 119.800 -0.045 0.000 2.050 69 Q HA -0.152 4.187 4.340 -0.000 0.000 0.202 69 Q C 2.627 178.574 176.000 -0.088 0.000 0.980 69 Q CA 1.490 57.270 55.803 -0.038 0.000 0.840 69 Q CB -0.756 27.984 28.738 0.003 0.000 0.898 69 Q HN 0.509 nan 8.270 nan 0.000 0.424 70 A N 1.123 123.829 122.820 -0.190 0.000 1.902 70 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 70 A C 2.345 179.849 177.584 -0.133 0.000 1.181 70 A CA 1.917 53.885 52.037 -0.115 0.000 0.623 70 A CB -0.669 18.229 19.000 -0.169 0.000 0.818 70 A HN 0.374 nan 8.150 nan 0.000 0.443 71 A N -0.808 121.749 122.820 -0.439 0.000 1.933 71 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 71 A C 2.207 179.716 177.584 -0.126 0.000 1.175 71 A CA 1.821 53.658 52.037 -0.334 0.000 0.628 71 A CB -0.578 18.106 19.000 -0.527 0.000 0.814 71 A HN 0.681 nan 8.150 nan 0.000 0.444 72 Q N 0.147 119.889 119.800 -0.096 0.000 2.050 72 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 72 Q C 0.588 176.578 176.000 -0.016 0.000 0.980 72 Q CA 1.083 56.860 55.803 -0.043 0.000 0.840 72 Q CB -0.108 28.613 28.738 -0.029 0.000 0.898 72 Q HN 0.643 nan 8.270 nan 0.000 0.424 76 Q N 1.165 120.903 119.800 -0.103 0.000 2.049 76 Q HA 0.043 4.383 4.340 -0.000 0.000 0.198 76 Q C 1.803 177.725 176.000 -0.129 0.000 0.971 76 Q CA 1.827 57.580 55.803 -0.084 0.000 0.833 76 Q CB 0.116 28.828 28.738 -0.043 0.000 0.896 76 Q HN 0.342 nan 8.270 nan 0.000 0.434 77 A N 0.317 122.996 122.820 -0.234 0.000 1.872 77 A HA -0.017 4.302 4.320 -0.000 0.000 0.214 77 A C 1.673 179.066 177.584 -0.318 0.000 1.187 77 A CA 0.967 52.829 52.037 -0.292 0.000 0.614 77 A CB -0.159 18.534 19.000 -0.512 0.000 0.826 77 A HN 0.422 nan 8.150 nan 0.000 0.442 78 L N -1.485 119.494 121.223 -0.406 0.000 2.766 78 L HA 0.425 4.765 4.340 -0.000 0.000 0.242 78 L C 1.008 177.794 176.870 -0.141 0.000 1.136 78 L CA 0.131 54.774 54.840 -0.328 0.000 0.933 78 L CB -0.236 41.488 42.059 -0.558 0.000 1.241 78 L HN 0.603 nan 8.230 nan 0.000 0.522 85 G N 0.329 109.109 108.800 -0.033 0.000 2.217 85 G HA2 0.002 3.962 3.960 -0.000 0.000 0.246 85 G HA3 0.002 3.962 3.960 -0.000 0.000 0.246 85 G C 0.736 175.629 174.900 -0.011 0.000 0.990 85 G CA 0.516 45.606 45.100 -0.015 0.000 0.627 85 G HN 1.820 nan 8.290 nan 0.000 0.522 89 N N 0.847 119.416 118.700 -0.218 0.000 2.666 89 N HA 0.328 5.068 4.740 -0.000 0.000 0.253 89 N C -2.884 172.563 175.510 -0.105 0.000 1.621 89 N CA -0.880 52.104 53.050 -0.111 0.000 0.785 89 N CB 1.811 40.241 38.487 -0.096 0.000 1.332 89 N HN 0.363 nan 8.380 nan 0.000 0.514 90 P HA 0.421 nan 4.420 nan 0.000 0.275 90 P C -0.990 176.318 177.300 0.014 0.000 1.227 90 P CA -0.228 62.869 63.100 -0.006 0.000 0.781 90 P CB 1.561 33.318 31.700 0.095 0.000 0.906 91 A N 3.086 125.918 122.820 0.020 0.000 2.606 91 A HA 0.655 4.975 4.320 -0.000 0.000 0.293 91 A C -1.099 176.409 177.584 -0.125 0.000 1.082 91 A CA -0.801 51.198 52.037 -0.064 0.000 0.685 91 A CB 1.072 20.002 19.000 -0.117 0.000 1.284 91 A HN 0.440 nan 8.150 nan 0.000 0.408 92 L N 0.776 121.811 121.223 -0.313 0.000 2.343 92 L HA 0.655 4.995 4.340 -0.000 0.000 0.275 92 L C -1.073 175.517 176.870 -0.467 0.000 1.056 92 L CA -0.485 54.170 54.840 -0.309 0.000 0.804 92 L CB 1.180 43.035 42.059 -0.339 0.000 1.203 92 L HN 0.789 nan 8.230 nan 0.000 0.440 93 Y N 0.830 121.061 120.300 -0.115 0.000 2.615 93 Y HA 0.579 5.128 4.550 -0.001 0.000 0.341 93 Y C -0.305 175.562 175.900 -0.055 0.000 1.089 93 Y CA -0.968 57.090 58.100 -0.071 0.000 1.049 93 Y CB 2.030 40.450 38.460 -0.068 0.000 1.296 93 Y HN 0.389 nan 8.280 nan 0.000 0.470 94 R N 0.376 120.949 120.500 0.121 0.000 2.807 94 R HA 0.685 5.025 4.340 -0.000 0.000 0.276 94 R C -1.603 174.741 176.300 0.074 0.000 0.979 94 R CA -1.249 54.894 56.100 0.072 0.000 0.928 94 R CB 2.518 32.837 30.300 0.033 0.000 1.191 94 R HN 0.391 nan 8.270 nan 0.000 0.471 95 V N 4.061 124.001 119.914 0.043 0.000 2.508 95 V HA 0.083 4.203 4.120 -0.000 0.000 0.281 95 V C 1.310 177.418 176.094 0.023 0.000 1.041 95 V CA 0.295 62.611 62.300 0.027 0.000 1.016 95 V CB 0.866 32.696 31.823 0.011 0.000 0.984 95 V HN 0.743 nan 8.190 nan 0.000 0.478 96 I N 1.434 122.018 120.570 0.022 0.000 4.139 96 I HA 0.471 4.641 4.170 -0.000 0.000 0.320 96 I C 0.681 176.805 176.117 0.010 0.000 1.290 96 I CA 0.239 61.550 61.300 0.018 0.000 1.253 96 I CB 0.316 38.330 38.000 0.022 0.000 1.122 96 I HN 0.372 nan 8.210 nan 0.000 0.421 97 R N 1.576 122.080 120.500 0.007 0.000 2.707 97 R HA 0.605 4.945 4.340 -0.000 0.000 0.272 97 R C -0.744 175.555 176.300 -0.001 0.000 1.011 97 R CA -0.028 56.073 56.100 0.002 0.000 0.893 97 R CB 2.015 32.316 30.300 0.002 0.000 1.233 97 R HN 0.302 nan 8.270 nan 0.000 0.464 98 T N 0.000 114.553 114.554 -0.002 0.000 3.816 98 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 98 T CA 0.000 62.097 62.100 -0.004 0.000 1.349 98 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 98 T HN 0.000 nan 8.240 nan 0.000 0.658