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 1tbx_1_A DATA FIRST_RESID 3 DATA SEQUENCE STPFFYPEAI VLAYLYDNEG IATYDLYKKV NAEFPXSTAT FYDAKKFLIQ DATA SEQUENCE EGFVKERQER GEKRLYLTEK GKLFAISLKT AIETYKQIKK RHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.622 174.600 0.036 0.000 1.055 3 S CA 0.000 58.211 58.200 0.018 0.000 1.107 3 S CB 0.000 63.230 63.200 0.050 0.000 0.593 4 T N 2.021 116.632 114.554 0.095 0.000 0.673 4 T HA -0.039 4.311 4.350 -0.000 0.000 0.759 4 T C -2.764 171.961 174.700 0.041 0.000 0.990 4 T CA 0.604 62.808 62.100 0.173 0.000 4.006 4 T CB -1.146 67.887 68.868 0.275 0.000 2.263 4 T HN 0.836 nan 8.240 nan 0.000 0.391 5 P HA 0.654 nan 4.420 nan 0.000 0.275 5 P C 0.220 177.463 177.300 -0.094 0.000 1.228 5 P CA -0.279 62.669 63.100 -0.253 0.000 0.786 5 P CB 0.373 31.840 31.700 -0.388 0.000 0.927 6 F N -0.748 118.826 119.950 -0.627 0.000 3.110 6 F HA 0.245 4.772 4.527 -0.000 0.000 0.415 6 F C -0.400 174.897 175.800 -0.839 0.000 1.036 6 F CA 0.006 57.532 58.000 -0.790 0.000 0.860 6 F CB 0.075 38.316 39.000 -1.265 0.000 1.568 6 F HN 0.084 nan 8.300 nan 0.000 0.517 7 F N 0.017 119.922 119.950 -0.075 0.000 2.469 7 F HA 0.529 5.056 4.527 -0.000 0.000 0.332 7 F C 0.053 175.763 175.800 -0.150 0.000 1.103 7 F CA -1.346 56.594 58.000 -0.101 0.000 0.979 7 F CB 0.531 39.439 39.000 -0.154 0.000 1.137 7 F HN -0.247 nan 8.300 nan 0.000 0.463 8 Y N 2.807 123.141 120.300 0.057 0.000 2.281 8 Y HA 0.157 4.707 4.550 -0.000 0.000 0.337 8 Y C -1.246 174.632 175.900 -0.038 0.000 1.304 8 Y CA -1.150 56.940 58.100 -0.018 0.000 1.465 8 Y CB 0.214 38.629 38.460 -0.075 0.000 1.350 8 Y HN 0.391 nan 8.280 nan 0.000 0.575 9 P HA -0.188 nan 4.420 nan 0.000 0.215 9 P C 0.685 177.966 177.300 -0.033 0.000 1.153 9 P CA 2.175 65.292 63.100 0.029 0.000 0.853 9 P CB 0.167 31.889 31.700 0.037 0.000 0.788 10 E N 0.040 120.217 120.200 -0.038 0.000 2.130 10 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 10 E C 2.061 178.614 176.600 -0.079 0.000 0.998 10 E CA 1.491 57.863 56.400 -0.046 0.000 0.806 10 E CB -1.071 28.598 29.700 -0.052 0.000 0.738 10 E HN 0.189 nan 8.360 nan 0.000 0.459 11 A N 1.226 124.009 122.820 -0.062 0.000 1.873 11 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 11 A C 2.300 179.760 177.584 -0.208 0.000 1.186 11 A CA 1.325 53.273 52.037 -0.148 0.000 0.616 11 A CB -0.665 18.329 19.000 -0.011 0.000 0.823 11 A HN 0.189 nan 8.150 nan 0.000 0.442 12 I N -0.386 120.067 120.570 -0.193 0.000 2.142 12 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 12 I C 2.373 178.477 176.117 -0.022 0.000 1.078 12 I CA 1.302 62.469 61.300 -0.221 0.000 1.343 12 I CB -0.484 37.293 38.000 -0.372 0.000 1.046 12 I HN 0.149 nan 8.210 nan 0.000 0.405 13 V N 0.615 120.495 119.914 -0.056 0.000 2.287 13 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 13 V C 2.433 178.537 176.094 0.018 0.000 1.053 13 V CA 1.734 64.026 62.300 -0.014 0.000 1.027 13 V CB -0.630 31.091 31.823 -0.169 0.000 0.646 13 V HN 0.331 nan 8.190 nan 0.000 0.447 14 L N 0.723 121.911 121.223 -0.059 0.000 2.012 14 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 14 L C 2.517 179.364 176.870 -0.039 0.000 1.073 14 L CA 2.449 57.246 54.840 -0.071 0.000 0.748 14 L CB -1.114 40.824 42.059 -0.203 0.000 0.891 14 L HN 0.262 nan 8.230 nan 0.000 0.431 15 A N -1.701 121.066 122.820 -0.088 0.000 1.908 15 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 15 A C 2.171 179.727 177.584 -0.048 0.000 1.181 15 A CA 2.016 53.981 52.037 -0.119 0.000 0.627 15 A CB -1.148 17.728 19.000 -0.206 0.000 0.818 15 A HN 0.539 nan 8.150 nan 0.000 0.445 16 Y N -1.144 119.130 120.300 -0.043 0.000 2.352 16 Y HA -0.078 4.472 4.550 -0.000 0.000 0.292 16 Y C 2.124 178.040 175.900 0.027 0.000 1.136 16 Y CA 1.107 59.212 58.100 0.008 0.000 1.227 16 Y CB -0.214 38.259 38.460 0.021 0.000 0.991 16 Y HN 0.337 nan 8.280 nan 0.000 0.545 17 L N -0.976 120.338 121.223 0.152 0.000 2.156 17 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 17 L C 0.487 177.387 176.870 0.050 0.000 1.095 17 L CA 0.930 55.821 54.840 0.085 0.000 0.770 17 L CB -1.104 40.998 42.059 0.071 0.000 0.914 17 L HN 0.198 nan 8.230 nan 0.000 0.439 18 Y N 1.379 121.659 120.300 -0.034 0.000 2.717 18 Y HA -0.001 4.549 4.550 -0.000 0.000 0.330 18 Y C 1.276 177.147 175.900 -0.049 0.000 1.217 18 Y CA 0.907 58.982 58.100 -0.041 0.000 1.506 18 Y CB -0.032 38.389 38.460 -0.065 0.000 1.268 18 Y HN 0.381 nan 8.280 nan 0.000 0.561 19 D N 2.665 122.664 120.400 -0.669 0.000 2.978 19 D HA -0.318 4.322 4.640 -0.000 0.000 0.205 19 D C -0.221 175.967 176.300 -0.186 0.000 1.093 19 D CA 1.732 55.488 54.000 -0.406 0.000 1.006 19 D CB -1.197 39.483 40.800 -0.200 0.000 1.116 19 D HN 0.892 nan 8.370 nan 0.000 0.419 20 N N 0.337 118.955 118.700 -0.137 0.000 2.351 20 N HA 0.066 4.806 4.740 -0.000 0.000 0.254 20 N C -0.616 174.818 175.510 -0.126 0.000 1.241 20 N CA -0.286 52.710 53.050 -0.090 0.000 0.883 20 N CB 0.707 39.176 38.487 -0.030 0.000 1.202 20 N HN 0.213 nan 8.380 nan 0.000 0.512 21 E N -0.149 119.956 120.200 -0.159 0.000 2.442 21 E HA 0.084 4.434 4.350 -0.000 0.000 0.262 21 E C 1.058 177.479 176.600 -0.298 0.000 1.004 21 E CA 0.741 56.996 56.400 -0.240 0.000 0.928 21 E CB 0.572 30.208 29.700 -0.108 0.000 0.937 21 E HN 0.420 nan 8.360 nan 0.000 0.446 22 G N 3.028 111.430 108.800 -0.662 0.000 2.232 22 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 22 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 22 G C 0.291 175.062 174.900 -0.215 0.000 0.996 22 G CA -0.135 44.733 45.100 -0.388 0.000 0.626 22 G HN 0.573 nan 8.290 nan 0.000 0.509 23 I N 2.491 122.944 120.570 -0.194 0.000 2.648 23 I HA 0.521 4.691 4.170 -0.000 0.000 0.284 23 I C 1.121 177.215 176.117 -0.039 0.000 1.153 23 I CA 0.156 61.410 61.300 -0.076 0.000 1.426 23 I CB 0.750 38.722 38.000 -0.048 0.000 1.381 23 I HN 0.629 nan 8.210 nan 0.000 0.571 24 A N 5.460 128.293 122.820 0.022 0.000 2.524 24 A HA 0.112 4.432 4.320 -0.000 0.000 0.250 24 A C 1.370 179.018 177.584 0.107 0.000 1.078 24 A CA 0.417 52.501 52.037 0.078 0.000 0.761 24 A CB -0.063 18.999 19.000 0.103 0.000 1.012 24 A HN 0.959 nan 8.150 nan 0.000 0.500 25 T N 1.885 116.533 114.554 0.157 0.000 2.624 25 T HA -0.313 4.037 4.350 -0.000 0.000 0.266 25 T C 1.585 176.396 174.700 0.185 0.000 1.050 25 T CA 2.760 64.996 62.100 0.228 0.000 1.163 25 T CB -0.581 68.475 68.868 0.314 0.000 0.861 25 T HN 0.758 nan 8.240 nan 0.000 0.443 26 Y N 1.924 122.290 120.300 0.110 0.000 2.293 26 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 26 Y C 2.092 177.991 175.900 -0.001 0.000 1.137 26 Y CA 1.244 59.374 58.100 0.051 0.000 1.202 26 Y CB -0.328 38.198 38.460 0.110 0.000 0.990 26 Y HN 0.181 nan 8.280 nan 0.000 0.537 27 D N -0.041 120.359 120.400 0.000 0.000 2.178 27 D HA -0.170 4.470 4.640 -0.000 0.000 0.202 27 D C 2.142 178.340 176.300 -0.169 0.000 0.974 27 D CA 1.131 55.072 54.000 -0.098 0.000 0.841 27 D CB -0.428 40.370 40.800 -0.004 0.000 0.953 27 D HN 0.399 nan 8.370 nan 0.000 0.478 28 L N 0.116 121.281 121.223 -0.096 0.000 2.046 28 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 28 L C 2.251 178.978 176.870 -0.238 0.000 1.077 28 L CA 1.430 56.247 54.840 -0.039 0.000 0.747 28 L CB -0.748 41.405 42.059 0.158 0.000 0.896 28 L HN -0.004 nan 8.230 nan 0.000 0.432 29 Y N 0.702 120.496 120.300 -0.843 0.000 2.128 29 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 29 Y C 2.444 177.903 175.900 -0.734 0.000 1.154 29 Y CA 2.275 59.576 58.100 -1.331 0.000 1.149 29 Y CB -0.370 37.025 38.460 -1.775 0.000 0.976 29 Y HN 0.192 nan 8.280 nan 0.000 0.505 30 K N 0.152 120.010 120.400 -0.904 0.000 2.063 30 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 30 K C 2.280 178.574 176.600 -0.510 0.000 1.048 30 K CA 1.984 57.834 56.287 -0.730 0.000 0.928 30 K CB -0.220 32.020 32.500 -0.435 0.000 0.713 30 K HN 0.263 nan 8.250 nan 0.000 0.442 31 K N 0.671 120.857 120.400 -0.357 0.000 2.001 31 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 31 K C 1.993 178.425 176.600 -0.280 0.000 1.048 31 K CA 1.123 57.290 56.287 -0.199 0.000 0.932 31 K CB -0.015 32.452 32.500 -0.055 0.000 0.715 31 K HN -0.085 nan 8.250 nan 0.000 0.437 32 V N 1.747 121.425 119.914 -0.394 0.000 2.255 32 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 32 V C 2.146 178.015 176.094 -0.375 0.000 1.051 32 V CA 2.319 64.296 62.300 -0.540 0.000 1.018 32 V CB -0.772 30.888 31.823 -0.271 0.000 0.641 32 V HN 0.517 nan 8.190 nan 0.000 0.445 33 N N 0.455 118.871 118.700 -0.472 0.000 2.223 33 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 33 N C 1.624 176.972 175.510 -0.270 0.000 1.016 33 N CA 1.436 54.241 53.050 -0.408 0.000 0.863 33 N CB -0.338 37.670 38.487 -0.798 0.000 0.983 33 N HN 0.430 nan 8.380 nan 0.000 0.429 34 A N -0.269 122.386 122.820 -0.277 0.000 2.131 34 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 34 A C 1.783 179.267 177.584 -0.167 0.000 1.158 34 A CA 1.506 53.431 52.037 -0.186 0.000 0.665 34 A CB -0.227 18.680 19.000 -0.155 0.000 0.795 34 A HN 0.493 nan 8.150 nan 0.000 0.460 35 E N -2.762 117.319 120.200 -0.198 0.000 2.399 35 E HA 0.199 4.549 4.350 -0.000 0.000 0.206 35 E C -0.798 175.477 176.600 -0.541 0.000 0.812 35 E CA 0.092 56.308 56.400 -0.306 0.000 1.138 35 E CB 0.489 30.073 29.700 -0.192 0.000 1.140 35 E HN 0.551 nan 8.360 nan 0.000 0.536 36 F N 2.395 122.272 119.950 -0.121 0.000 2.660 36 F HA 0.337 4.864 4.527 -0.000 0.000 0.352 36 F C -2.286 173.480 175.800 -0.057 0.000 1.257 36 F CA -2.083 55.885 58.000 -0.054 0.000 1.200 36 F CB 1.134 40.095 39.000 -0.065 0.000 1.473 36 F HN -0.164 nan 8.300 nan 0.000 0.561 40 T N -0.804 113.762 114.554 0.019 0.000 2.777 40 T HA 0.068 4.418 4.350 -0.000 0.000 0.266 40 T C 2.139 176.959 174.700 0.200 0.000 1.040 40 T CA 1.642 63.691 62.100 -0.084 0.000 1.141 40 T CB -1.194 67.624 68.868 -0.084 0.000 0.868 40 T HN 1.363 nan 8.240 nan 0.000 0.444 41 A N 2.095 125.002 122.820 0.144 0.000 1.859 41 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 41 A C 2.763 180.448 177.584 0.168 0.000 1.209 41 A CA 3.272 55.397 52.037 0.147 0.000 0.639 41 A CB -1.819 17.238 19.000 0.095 0.000 0.835 41 A HN 0.671 nan 8.150 nan 0.000 0.450 42 T N -2.200 112.445 114.554 0.151 0.000 2.720 42 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 42 T C 1.693 176.483 174.700 0.151 0.000 1.037 42 T CA 1.963 64.145 62.100 0.137 0.000 1.144 42 T CB -0.486 68.454 68.868 0.121 0.000 0.864 42 T HN 0.460 nan 8.240 nan 0.000 0.444 43 F N 0.252 120.229 119.950 0.045 0.000 2.102 43 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 43 F C 1.970 177.703 175.800 -0.112 0.000 1.105 43 F CA 1.433 59.415 58.000 -0.030 0.000 1.239 43 F CB -0.467 38.498 39.000 -0.058 0.000 0.991 43 F HN 0.206 nan 8.300 nan 0.000 0.474 44 Y N 0.495 120.907 120.300 0.187 0.000 2.293 44 Y HA -0.203 4.347 4.550 -0.000 0.000 0.291 44 Y C 2.303 178.201 175.900 -0.003 0.000 1.137 44 Y CA 1.502 59.654 58.100 0.088 0.000 1.202 44 Y CB -0.673 37.878 38.460 0.152 0.000 0.990 44 Y HN 0.067 nan 8.280 nan 0.000 0.537 45 D N -0.326 120.149 120.400 0.125 0.000 2.123 45 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 45 D C 2.240 178.561 176.300 0.035 0.000 0.992 45 D CA 1.414 55.463 54.000 0.081 0.000 0.833 45 D CB -0.365 40.472 40.800 0.063 0.000 0.954 45 D HN 0.324 nan 8.370 nan 0.000 0.455 46 A N 0.673 123.452 122.820 -0.068 0.000 1.898 46 A HA -0.189 4.130 4.320 -0.000 0.000 0.216 46 A C 2.053 179.570 177.584 -0.112 0.000 1.181 46 A CA 1.603 53.582 52.037 -0.096 0.000 0.620 46 A CB -0.452 18.427 19.000 -0.200 0.000 0.819 46 A HN 0.144 nan 8.150 nan 0.000 0.442 47 K N -0.058 120.157 120.400 -0.308 0.000 2.026 47 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 47 K C 2.115 178.715 176.600 0.000 0.000 1.048 47 K CA 1.642 57.796 56.287 -0.222 0.000 0.929 47 K CB -0.266 32.049 32.500 -0.308 0.000 0.713 47 K HN 0.347 nan 8.250 nan 0.000 0.439 48 K N 0.092 120.531 120.400 0.065 0.000 2.044 48 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 48 K C 2.160 178.835 176.600 0.124 0.000 1.049 48 K CA 1.914 58.266 56.287 0.110 0.000 0.927 48 K CB -0.375 32.202 32.500 0.128 0.000 0.713 48 K HN 0.191 nan 8.250 nan 0.000 0.443 49 F N 1.660 121.616 119.950 0.011 0.000 2.102 49 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 49 F C 1.930 177.787 175.800 0.096 0.000 1.105 49 F CA 1.324 59.345 58.000 0.035 0.000 1.239 49 F CB -0.276 38.727 39.000 0.005 0.000 0.991 49 F HN -0.058 nan 8.300 nan 0.000 0.474 50 L N -0.118 121.160 121.223 0.092 0.000 2.131 50 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 50 L C 2.442 179.361 176.870 0.081 0.000 1.092 50 L CA 1.091 56.000 54.840 0.114 0.000 0.759 50 L CB -0.725 41.421 42.059 0.146 0.000 0.903 50 L HN 0.214 nan 8.230 nan 0.000 0.435 51 I N -0.505 120.086 120.570 0.035 0.000 2.202 51 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 51 I C 2.678 178.770 176.117 -0.043 0.000 1.091 51 I CA 1.314 62.627 61.300 0.020 0.000 1.368 51 I CB -0.055 37.970 38.000 0.041 0.000 1.058 51 I HN 0.265 nan 8.210 nan 0.000 0.410 52 Q N 0.142 119.892 119.800 -0.082 0.000 2.119 52 Q HA -0.166 4.174 4.340 -0.000 0.000 0.201 52 Q C 1.414 177.295 176.000 -0.198 0.000 0.972 52 Q CA 1.077 56.812 55.803 -0.115 0.000 0.847 52 Q CB 0.242 28.923 28.738 -0.095 0.000 0.903 52 Q HN 0.304 nan 8.270 nan 0.000 0.433 53 E N -1.160 118.848 120.200 -0.319 0.000 2.465 53 E HA 0.111 4.461 4.350 -0.000 0.000 0.191 53 E C 0.496 176.809 176.600 -0.478 0.000 1.053 53 E CA 0.561 56.736 56.400 -0.375 0.000 0.869 53 E CB 0.701 30.123 29.700 -0.464 0.000 0.977 53 E HN 0.439 nan 8.360 nan 0.000 0.483 54 G N 1.041 109.662 108.800 -0.298 0.000 2.160 54 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 54 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 54 G C 0.547 175.248 174.900 -0.331 0.000 1.022 54 G CA 0.349 45.276 45.100 -0.288 0.000 0.741 54 G HN 0.342 nan 8.290 nan 0.000 0.508 55 F N -0.829 119.105 119.950 -0.027 0.000 2.530 55 F HA 0.433 4.960 4.527 -0.000 0.000 0.292 55 F C 1.324 177.154 175.800 0.050 0.000 1.109 55 F CA 0.384 58.404 58.000 0.035 0.000 1.450 55 F CB 0.650 39.690 39.000 0.066 0.000 1.114 55 F HN 0.146 nan 8.300 nan 0.000 0.560 56 V N 0.080 120.119 119.914 0.208 0.000 2.925 56 V HA 0.362 4.482 4.120 -0.000 0.000 0.311 56 V C -0.721 175.446 176.094 0.120 0.000 1.104 56 V CA -1.294 61.100 62.300 0.157 0.000 0.954 56 V CB 2.511 34.412 31.823 0.130 0.000 1.022 56 V HN -0.127 nan 8.190 nan 0.000 0.427 57 K N 2.004 122.494 120.400 0.149 0.000 2.270 57 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 57 K C -0.883 175.836 176.600 0.199 0.000 0.936 57 K CA -0.568 55.807 56.287 0.146 0.000 0.809 57 K CB 2.315 34.892 32.500 0.129 0.000 1.131 57 K HN 0.760 nan 8.250 nan 0.000 0.427 58 E N 3.453 123.750 120.200 0.161 0.000 2.145 58 E HA 0.248 4.598 4.350 -0.000 0.000 0.270 58 E C -1.085 175.618 176.600 0.172 0.000 0.906 58 E CA -0.707 55.804 56.400 0.185 0.000 0.761 58 E CB 0.905 30.696 29.700 0.152 0.000 1.116 58 E HN 0.382 nan 8.360 nan 0.000 0.408 59 R N 3.041 123.676 120.500 0.226 0.000 2.711 59 R HA 0.215 4.555 4.340 -0.000 0.000 0.284 59 R C -0.721 175.671 176.300 0.154 0.000 0.968 59 R CA -1.036 55.157 56.100 0.154 0.000 0.924 59 R CB 1.473 31.830 30.300 0.095 0.000 1.162 59 R HN 0.400 nan 8.270 nan 0.000 0.465 60 Q N 2.223 122.084 119.800 0.103 0.000 2.423 60 Q HA 0.106 4.446 4.340 -0.000 0.000 0.235 60 Q C -1.088 174.960 176.000 0.081 0.000 1.100 60 Q CA 0.498 56.356 55.803 0.091 0.000 0.908 60 Q CB 0.540 29.318 28.738 0.067 0.000 1.312 60 Q HN 0.446 nan 8.270 nan 0.000 0.497 61 E N 2.577 122.839 120.200 0.103 0.000 2.266 61 E HA 0.437 4.787 4.350 -0.000 0.000 0.268 61 E C -0.680 175.970 176.600 0.084 0.000 0.879 61 E CA -1.032 55.422 56.400 0.090 0.000 0.762 61 E CB 1.100 30.874 29.700 0.124 0.000 1.199 61 E HN 0.421 nan 8.360 nan 0.000 0.422 62 R N 1.104 121.641 120.500 0.062 0.000 3.251 62 R HA -0.196 4.144 4.340 -0.000 0.000 0.249 62 R C 0.476 176.807 176.300 0.052 0.000 0.949 62 R CA 0.866 56.998 56.100 0.054 0.000 0.645 62 R CB -2.762 27.573 30.300 0.059 0.000 1.065 62 R HN 1.093 nan 8.270 nan 0.000 0.452 63 G N -0.776 108.052 108.800 0.047 0.000 2.225 63 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.267 63 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.267 63 G C -0.152 174.779 174.900 0.051 0.000 1.024 63 G CA 0.992 46.117 45.100 0.043 0.000 0.784 63 G HN 0.504 nan 8.290 nan 0.000 0.507 64 E N -1.168 119.072 120.200 0.066 0.000 2.407 64 E HA 0.537 4.887 4.350 -0.000 0.000 0.279 64 E C -0.466 176.193 176.600 0.099 0.000 1.012 64 E CA -0.908 55.540 56.400 0.080 0.000 0.800 64 E CB 0.903 30.653 29.700 0.084 0.000 1.276 64 E HN 0.211 nan 8.360 nan 0.000 0.452 65 K N 1.800 122.270 120.400 0.116 0.000 2.248 65 K HA 0.511 4.831 4.320 -0.000 0.000 0.281 65 K C -0.196 176.493 176.600 0.148 0.000 1.054 65 K CA -0.216 56.154 56.287 0.139 0.000 0.903 65 K CB 1.030 33.621 32.500 0.153 0.000 1.077 65 K HN 0.210 nan 8.250 nan 0.000 0.474 66 R N 2.496 123.093 120.500 0.161 0.000 2.892 66 R HA 0.557 4.897 4.340 -0.000 0.000 0.265 66 R C -0.806 175.532 176.300 0.064 0.000 1.025 66 R CA -0.996 55.159 56.100 0.092 0.000 0.982 66 R CB 1.314 31.669 30.300 0.092 0.000 1.185 66 R HN 0.310 nan 8.270 nan 0.000 0.484 67 L N 2.062 123.174 121.223 -0.186 0.000 2.341 67 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 67 L C -1.193 175.373 176.870 -0.507 0.000 1.005 67 L CA -0.779 53.973 54.840 -0.148 0.000 0.818 67 L CB 0.943 42.981 42.059 -0.034 0.000 1.259 67 L HN 0.474 nan 8.230 nan 0.000 0.418 68 Y N 2.157 122.492 120.300 0.058 0.000 2.562 68 Y HA 0.580 5.130 4.550 -0.000 0.000 0.343 68 Y C -0.037 175.899 175.900 0.061 0.000 1.025 68 Y CA -0.806 57.321 58.100 0.046 0.000 1.082 68 Y CB 1.689 40.170 38.460 0.035 0.000 1.264 68 Y HN 0.331 nan 8.280 nan 0.000 0.478 69 L N 0.729 122.070 121.223 0.196 0.000 2.399 69 L HA 0.513 4.853 4.340 -0.000 0.000 0.265 69 L C 0.342 177.313 176.870 0.168 0.000 1.089 69 L CA -0.423 54.520 54.840 0.170 0.000 0.802 69 L CB 1.550 43.704 42.059 0.159 0.000 1.180 69 L HN 0.643 nan 8.230 nan 0.000 0.454 70 T N -0.461 114.191 114.554 0.163 0.000 2.936 70 T HA 0.133 4.483 4.350 -0.000 0.000 0.282 70 T C 0.953 175.724 174.700 0.118 0.000 1.003 70 T CA -0.520 61.649 62.100 0.116 0.000 1.005 70 T CB 1.342 70.265 68.868 0.092 0.000 1.097 70 T HN 0.610 nan 8.240 nan 0.000 0.532 71 E N 1.036 121.281 120.200 0.075 0.000 2.048 71 E HA -0.221 4.129 4.350 -0.000 0.000 0.202 71 E C 2.087 178.748 176.600 0.101 0.000 1.021 71 E CA 1.606 58.051 56.400 0.074 0.000 0.825 71 E CB -0.064 29.658 29.700 0.037 0.000 0.756 71 E HN 0.569 nan 8.360 nan 0.000 0.454 72 K N 0.459 120.905 120.400 0.076 0.000 2.211 72 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 72 K C 2.068 178.863 176.600 0.325 0.000 1.050 72 K CA 1.491 57.848 56.287 0.117 0.000 0.945 72 K CB -0.210 32.271 32.500 -0.031 0.000 0.732 72 K HN 0.088 nan 8.250 nan 0.000 0.451 73 G N 1.610 110.621 108.800 0.352 0.000 2.394 73 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 73 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 73 G C 1.482 176.573 174.900 0.319 0.000 1.165 73 G CA 0.515 45.885 45.100 0.450 0.000 0.784 73 G HN 0.291 nan 8.290 nan 0.000 0.535 74 K N -0.344 120.214 120.400 0.263 0.000 2.057 74 K HA 0.066 4.386 4.320 -0.000 0.000 0.207 74 K C 2.531 179.265 176.600 0.224 0.000 1.049 74 K CA 0.766 57.223 56.287 0.283 0.000 0.931 74 K CB -0.252 32.393 32.500 0.242 0.000 0.714 74 K HN 0.252 nan 8.250 nan 0.000 0.440 75 L N -0.274 121.068 121.223 0.198 0.000 1.994 75 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 75 L C 2.343 179.339 176.870 0.209 0.000 1.071 75 L CA 1.123 56.059 54.840 0.159 0.000 0.745 75 L CB -0.447 41.695 42.059 0.137 0.000 0.892 75 L HN 0.164 nan 8.230 nan 0.000 0.431 76 F N 0.721 120.714 119.950 0.072 0.000 2.113 76 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 76 F C 2.495 178.271 175.800 -0.040 0.000 1.103 76 F CA 0.892 58.911 58.000 0.033 0.000 1.248 76 F CB -0.881 38.163 39.000 0.074 0.000 0.999 76 F HN 0.036 nan 8.300 nan 0.000 0.475 77 A N 0.748 123.563 122.820 -0.009 0.000 1.940 77 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 77 A C 2.382 179.779 177.584 -0.311 0.000 1.190 77 A CA 2.346 54.280 52.037 -0.171 0.000 0.647 77 A CB -1.346 17.683 19.000 0.048 0.000 0.821 77 A HN 0.480 nan 8.150 nan 0.000 0.457 78 I N 0.441 120.790 120.570 -0.369 0.000 2.179 78 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 78 I C 2.905 178.860 176.117 -0.270 0.000 1.088 78 I CA 1.776 62.776 61.300 -0.498 0.000 1.357 78 I CB -0.304 37.440 38.000 -0.426 0.000 1.051 78 I HN 0.521 nan 8.210 nan 0.000 0.409 79 S N 0.928 116.548 115.700 -0.133 0.000 2.406 79 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 79 S C 1.984 176.511 174.600 -0.121 0.000 1.020 79 S CA 0.678 58.841 58.200 -0.061 0.000 0.965 79 S CB -0.793 62.452 63.200 0.077 0.000 0.798 79 S HN 0.377 nan 8.310 nan 0.000 0.488 80 L N 0.986 122.049 121.223 -0.267 0.000 2.046 80 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 80 L C 2.827 179.507 176.870 -0.316 0.000 1.077 80 L CA 1.614 56.245 54.840 -0.349 0.000 0.747 80 L CB -0.494 41.219 42.059 -0.577 0.000 0.896 80 L HN 0.305 nan 8.230 nan 0.000 0.432 81 K N -0.182 120.038 120.400 -0.300 0.000 2.063 81 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 81 K C 2.178 178.655 176.600 -0.205 0.000 1.048 81 K CA 2.112 58.234 56.287 -0.274 0.000 0.928 81 K CB -0.441 31.894 32.500 -0.276 0.000 0.713 81 K HN 0.163 nan 8.250 nan 0.000 0.442 82 T N -0.862 113.594 114.554 -0.164 0.000 2.737 82 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 82 T C 1.739 176.407 174.700 -0.054 0.000 1.038 82 T CA 1.594 63.636 62.100 -0.097 0.000 1.144 82 T CB -0.467 68.354 68.868 -0.078 0.000 0.866 82 T HN 0.336 nan 8.240 nan 0.000 0.434 83 A N 1.169 123.961 122.820 -0.046 0.000 1.859 83 A HA -0.017 4.302 4.320 -0.000 0.000 0.217 83 A C 2.338 179.942 177.584 0.033 0.000 1.198 83 A CA 1.985 54.047 52.037 0.043 0.000 0.629 83 A CB -1.051 18.032 19.000 0.138 0.000 0.830 83 A HN 0.627 nan 8.150 nan 0.000 0.446 84 I N -0.837 119.555 120.570 -0.297 0.000 2.208 84 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 84 I C 2.532 178.682 176.117 0.055 0.000 1.097 84 I CA 1.837 62.943 61.300 -0.323 0.000 1.363 84 I CB -0.292 37.383 38.000 -0.542 0.000 1.051 84 I HN 0.384 nan 8.210 nan 0.000 0.413 85 E N 0.464 120.651 120.200 -0.022 0.000 2.110 85 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 85 E C 2.124 178.750 176.600 0.042 0.000 0.988 85 E CA 1.802 58.205 56.400 0.005 0.000 0.804 85 E CB -0.124 29.544 29.700 -0.053 0.000 0.745 85 E HN 0.357 nan 8.360 nan 0.000 0.458 86 T N -0.175 114.416 114.554 0.061 0.000 2.777 86 T HA -0.143 4.206 4.350 -0.000 0.000 0.266 86 T C 1.326 176.110 174.700 0.139 0.000 1.040 86 T CA 1.172 63.315 62.100 0.072 0.000 1.141 86 T CB -0.565 68.340 68.868 0.062 0.000 0.868 86 T HN 0.247 nan 8.240 nan 0.000 0.444 87 Y N 2.477 122.815 120.300 0.062 0.000 2.053 87 Y HA -0.206 4.344 4.550 -0.000 0.000 0.277 87 Y C 2.262 178.230 175.900 0.113 0.000 1.159 87 Y CA 1.298 59.460 58.100 0.104 0.000 1.125 87 Y CB -0.519 38.105 38.460 0.273 0.000 0.969 87 Y HN 0.063 nan 8.280 nan 0.000 0.492 88 K N -0.644 119.771 120.400 0.024 0.000 2.059 88 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 88 K C 1.989 178.514 176.600 -0.125 0.000 1.050 88 K CA 1.931 58.150 56.287 -0.113 0.000 0.927 88 K CB -0.212 32.281 32.500 -0.012 0.000 0.714 88 K HN 0.393 nan 8.250 nan 0.000 0.447 89 Q N 0.234 120.001 119.800 -0.056 0.000 2.291 89 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 89 Q C 2.083 178.048 176.000 -0.059 0.000 0.970 89 Q CA 0.971 56.736 55.803 -0.062 0.000 0.876 89 Q CB -0.026 28.688 28.738 -0.039 0.000 0.935 89 Q HN 0.434 nan 8.270 nan 0.000 0.455 90 I N 0.393 120.953 120.570 -0.016 0.000 2.235 90 I HA -0.233 3.937 4.170 -0.000 0.000 0.241 90 I C 2.141 178.307 176.117 0.082 0.000 1.085 90 I CA 0.790 62.139 61.300 0.081 0.000 1.378 90 I CB -0.044 38.043 38.000 0.146 0.000 1.076 90 I HN 0.089 nan 8.210 nan 0.000 0.415 91 K N 1.036 121.385 120.400 -0.085 0.000 1.988 91 K HA -0.313 4.007 4.320 -0.000 0.000 0.221 91 K C 2.007 178.577 176.600 -0.051 0.000 1.053 91 K CA 1.957 58.194 56.287 -0.085 0.000 0.959 91 K CB -0.762 31.567 32.500 -0.284 0.000 0.728 91 K HN 0.241 nan 8.250 nan 0.000 0.447 92 K N 1.279 121.588 120.400 -0.151 0.000 2.052 92 K HA -0.233 4.087 4.320 -0.000 0.000 0.215 92 K C 2.279 178.807 176.600 -0.120 0.000 1.053 92 K CA 2.026 58.209 56.287 -0.174 0.000 0.934 92 K CB -0.186 32.215 32.500 -0.166 0.000 0.717 92 K HN 0.027 nan 8.250 nan 0.000 0.450 93 R N -0.855 119.540 120.500 -0.175 0.000 2.133 93 R HA -0.143 4.197 4.340 -0.000 0.000 0.247 93 R C 1.579 177.614 176.300 -0.442 0.000 1.151 93 R CA 1.843 57.730 56.100 -0.355 0.000 0.971 93 R CB -0.175 29.807 30.300 -0.531 0.000 0.866 93 R HN 0.490 nan 8.270 nan 0.000 0.447 94 H N -1.953 117.103 119.070 -0.023 0.000 2.672 94 H HA 0.085 4.641 4.556 -0.000 0.000 0.277 94 H C -0.083 175.381 175.328 0.225 0.000 1.074 94 H CA -0.130 55.928 56.048 0.017 0.000 1.173 94 H CB 0.248 30.023 29.762 0.021 0.000 1.558 94 H HN 0.297 nan 8.280 nan 0.000 0.539 95 H N 1.746 120.966 119.070 0.249 0.000 5.111 95 H HA -0.041 4.515 4.556 -0.000 0.000 0.153 95 H C -0.234 175.306 175.328 0.354 0.000 0.964 95 H CA 0.510 56.697 56.048 0.232 0.000 1.334 95 H CB -0.311 29.530 29.762 0.131 0.000 1.518 95 H HN 0.394 nan 8.280 nan 0.000 0.947 96 H N 0.000 119.134 119.070 0.106 0.000 2.539 96 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 96 H CA 0.000 56.087 56.048 0.064 0.000 1.023 96 H CB 0.000 29.809 29.762 0.079 0.000 1.292 96 H HN 0.000 nan 8.280 nan 0.000 0.496