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 3kjl_1_D DATA FIRST_RESID 6 DATA SEQUENCE AQLKSQIQQY LVESGNYELI SNELKARLLQ EGWVDKVKDL TKSEMNINES DATA SEQUENCE TNFTQILSTV EPKALEMVSD STRETVLKQI REFLEEI 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.588 177.584 0.007 0.000 1.274 6 A CA 0.000 52.041 52.037 0.006 0.000 0.836 6 A CB 0.000 19.001 19.000 0.002 0.000 0.831 7 Q N 0.232 120.035 119.800 0.005 0.000 2.568 7 Q HA -0.048 4.292 4.340 0.001 0.000 0.367 7 Q C 0.203 176.209 176.000 0.009 0.000 1.138 7 Q CA 0.493 56.299 55.803 0.005 0.000 1.109 7 Q CB 0.260 29.000 28.738 0.004 0.000 1.138 7 Q HN 0.534 nan 8.270 nan 0.000 0.419 8 L N 3.784 125.014 121.223 0.011 0.000 2.217 8 L HA -0.080 4.260 4.340 0.001 0.000 0.211 8 L C 1.080 177.957 176.870 0.011 0.000 1.107 8 L CA 1.085 55.931 54.840 0.011 0.000 0.783 8 L CB -0.310 41.757 42.059 0.013 0.000 0.919 8 L HN 0.741 nan 8.230 nan 0.000 0.442 9 K N -0.731 119.679 120.400 0.017 0.000 2.971 9 K HA -0.257 4.064 4.320 0.001 0.000 0.265 9 K C 1.439 178.049 176.600 0.016 0.000 1.052 9 K CA 0.976 57.274 56.287 0.018 0.000 0.780 9 K CB -2.250 30.250 32.500 0.001 0.000 1.214 9 K HN 0.323 nan 8.250 nan 0.000 0.478 10 S N 0.945 116.661 115.700 0.027 0.000 2.701 10 S HA -0.033 4.438 4.470 0.001 0.000 0.220 10 S C 1.656 176.295 174.600 0.064 0.000 0.954 10 S CA 0.458 58.675 58.200 0.029 0.000 0.936 10 S CB 0.122 63.337 63.200 0.024 0.000 0.777 10 S HN 0.394 nan 8.310 nan 0.000 0.518 11 Q N 1.358 121.221 119.800 0.105 0.000 2.297 11 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 11 Q C 2.087 178.319 176.000 0.387 0.000 0.962 11 Q CA 1.230 57.165 55.803 0.220 0.000 0.879 11 Q CB -1.089 27.806 28.738 0.262 0.000 0.947 11 Q HN 0.864 nan 8.270 nan 0.000 0.462 12 I N -0.958 119.660 120.570 0.080 0.000 2.229 12 I HA -0.375 3.795 4.170 0.001 0.000 0.250 12 I C 2.520 178.713 176.117 0.127 0.000 1.096 12 I CA 2.138 63.320 61.300 -0.195 0.000 1.358 12 I CB -0.533 37.336 38.000 -0.218 0.000 1.047 12 I HN 0.149 nan 8.210 nan 0.000 0.422 13 Q N 1.051 120.926 119.800 0.125 0.000 2.061 13 Q HA -0.270 4.070 4.340 0.001 0.000 0.204 13 Q C 2.359 178.450 176.000 0.152 0.000 0.984 13 Q CA 2.364 58.233 55.803 0.111 0.000 0.846 13 Q CB -0.121 28.659 28.738 0.071 0.000 0.902 13 Q HN 0.709 nan 8.270 nan 0.000 0.421 14 Q N -1.051 118.863 119.800 0.189 0.000 2.291 14 Q HA -0.188 4.153 4.340 0.001 0.000 0.206 14 Q C 1.466 177.526 176.000 0.099 0.000 0.976 14 Q CA 1.320 57.185 55.803 0.103 0.000 0.875 14 Q CB -0.096 28.656 28.738 0.023 0.000 0.927 14 Q HN 0.590 nan 8.270 nan 0.000 0.450 15 Y N 0.193 120.505 120.300 0.020 0.000 2.509 15 Y HA -0.077 4.473 4.550 0.001 0.000 0.293 15 Y C 1.891 177.827 175.900 0.060 0.000 1.133 15 Y CA 0.150 58.276 58.100 0.043 0.000 1.283 15 Y CB 0.065 38.558 38.460 0.055 0.000 1.001 15 Y HN 0.069 nan 8.280 nan 0.000 0.555 16 L N -1.215 120.130 121.223 0.203 0.000 2.217 16 L HA -0.155 4.185 4.340 0.001 0.000 0.211 16 L C 2.072 178.998 176.870 0.093 0.000 1.107 16 L CA 0.442 55.362 54.840 0.133 0.000 0.783 16 L CB -0.496 41.621 42.059 0.097 0.000 0.919 16 L HN 0.112 nan 8.230 nan 0.000 0.442 17 V N -0.207 119.746 119.914 0.064 0.000 2.379 17 V HA -0.203 3.917 4.120 0.001 0.000 0.245 17 V C 2.283 178.385 176.094 0.013 0.000 1.044 17 V CA 1.553 63.870 62.300 0.028 0.000 1.036 17 V CB -0.399 31.425 31.823 0.001 0.000 0.664 17 V HN 0.449 nan 8.190 nan 0.000 0.453 18 E N 0.016 120.215 120.200 -0.002 0.000 2.106 18 E HA -0.188 4.162 4.350 0.001 0.000 0.192 18 E C 2.361 178.851 176.600 -0.183 0.000 0.984 18 E CA 1.406 57.779 56.400 -0.045 0.000 0.806 18 E CB -0.227 29.435 29.700 -0.063 0.000 0.750 18 E HN 0.503 nan 8.360 nan 0.000 0.458 19 S N 0.033 115.792 115.700 0.097 0.000 2.402 19 S HA -0.056 4.415 4.470 0.001 0.000 0.229 19 S C 1.832 176.547 174.600 0.192 0.000 1.021 19 S CA 1.113 59.500 58.200 0.312 0.000 0.974 19 S CB -0.099 63.263 63.200 0.270 0.000 0.800 19 S HN 0.340 nan 8.310 nan 0.000 0.484 20 G N 0.267 109.114 108.800 0.078 0.000 3.181 20 G HA2 0.110 4.070 3.960 0.001 0.000 0.219 20 G HA3 0.110 4.070 3.960 0.001 0.000 0.219 20 G C 0.988 175.890 174.900 0.003 0.000 1.182 20 G CA -0.200 44.929 45.100 0.049 0.000 0.791 20 G HN 0.424 nan 8.290 nan 0.000 0.537 21 N N -0.425 118.233 118.700 -0.070 0.000 2.545 21 N HA 0.059 4.800 4.740 0.001 0.000 0.190 21 N C 1.461 176.790 175.510 -0.301 0.000 1.043 21 N CA -0.043 52.931 53.050 -0.126 0.000 0.879 21 N CB -0.117 38.406 38.487 0.060 0.000 1.210 21 N HN 0.264 nan 8.380 nan 0.000 0.437 22 Y N 2.196 122.354 120.300 -0.237 0.000 2.002 22 Y HA -0.215 4.335 4.550 0.000 0.000 0.268 22 Y C 1.038 176.827 175.900 -0.185 0.000 1.177 22 Y CA 1.250 59.173 58.100 -0.296 0.000 1.111 22 Y CB -0.871 37.486 38.460 -0.171 0.000 0.952 22 Y HN 0.197 nan 8.280 nan 0.000 0.491 23 E N 0.483 120.724 120.200 0.070 0.000 2.277 23 E HA 0.297 4.648 4.350 0.001 0.000 0.274 23 E C 0.643 177.240 176.600 -0.006 0.000 1.022 23 E CA -0.456 55.953 56.400 0.015 0.000 0.853 23 E CB 1.402 31.122 29.700 0.032 0.000 1.086 23 E HN 0.224 nan 8.360 nan 0.000 0.397 24 L N 2.825 124.039 121.223 -0.014 0.000 2.362 24 L HA -0.098 4.242 4.340 0.001 0.000 0.219 24 L C 1.531 178.383 176.870 -0.031 0.000 1.134 24 L CA 1.109 55.940 54.840 -0.015 0.000 0.807 24 L CB -0.227 41.824 42.059 -0.012 0.000 0.927 24 L HN 0.722 nan 8.230 nan 0.000 0.447 25 I N -0.545 119.992 120.570 -0.055 0.000 2.423 25 I HA -0.259 3.911 4.170 0.001 0.000 0.254 25 I C 2.610 178.688 176.117 -0.066 0.000 1.151 25 I CA 1.641 62.897 61.300 -0.074 0.000 1.421 25 I CB -1.675 36.248 38.000 -0.128 0.000 1.079 25 I HN 0.494 nan 8.210 nan 0.000 0.431 26 S N 0.419 116.092 115.700 -0.046 0.000 2.414 26 S HA -0.109 4.362 4.470 0.001 0.000 0.227 26 S C 1.815 176.395 174.600 -0.033 0.000 1.022 26 S CA 0.883 59.061 58.200 -0.037 0.000 0.958 26 S CB -0.307 62.884 63.200 -0.015 0.000 0.797 26 S HN 0.493 nan 8.310 nan 0.000 0.493 27 N N 0.458 119.145 118.700 -0.023 0.000 2.409 27 N HA -0.053 4.687 4.740 0.001 0.000 0.179 27 N C 1.752 177.247 175.510 -0.025 0.000 1.032 27 N CA 0.785 53.825 53.050 -0.017 0.000 0.898 27 N CB -0.047 38.436 38.487 -0.007 0.000 0.971 27 N HN 0.651 nan 8.380 nan 0.000 0.441 28 E N 0.229 120.407 120.200 -0.036 0.000 2.140 28 E HA -0.104 4.247 4.350 0.001 0.000 0.191 28 E C 2.037 178.601 176.600 -0.060 0.000 0.973 28 E CA 0.124 56.500 56.400 -0.041 0.000 0.829 28 E CB 0.090 29.765 29.700 -0.041 0.000 0.781 28 E HN 0.166 nan 8.360 nan 0.000 0.466 29 L N 1.942 123.118 121.223 -0.079 0.000 2.046 29 L HA -0.135 4.205 4.340 0.001 0.000 0.208 29 L C 2.240 179.032 176.870 -0.131 0.000 1.077 29 L CA 1.929 56.695 54.840 -0.123 0.000 0.747 29 L CB -0.456 41.521 42.059 -0.136 0.000 0.896 29 L HN -0.028 nan 8.230 nan 0.000 0.432 30 K N -0.970 119.383 120.400 -0.080 0.000 2.103 30 K HA -0.080 4.240 4.320 0.001 0.000 0.204 30 K C 1.982 178.574 176.600 -0.013 0.000 1.052 30 K CA 1.031 57.294 56.287 -0.039 0.000 0.945 30 K CB -0.124 32.374 32.500 -0.004 0.000 0.722 30 K HN 0.439 nan 8.250 nan 0.000 0.443 31 A N 1.663 124.471 122.820 -0.019 0.000 1.858 31 A HA -0.143 4.178 4.320 0.001 0.000 0.216 31 A C 2.133 179.713 177.584 -0.006 0.000 1.190 31 A CA 1.101 53.135 52.037 -0.005 0.000 0.617 31 A CB -0.492 18.503 19.000 -0.009 0.000 0.827 31 A HN 0.182 nan 8.150 nan 0.000 0.443 32 R N -0.341 120.141 120.500 -0.031 0.000 2.083 32 R HA -0.104 4.237 4.340 0.001 0.000 0.237 32 R C 2.136 178.424 176.300 -0.019 0.000 1.137 32 R CA 1.619 57.699 56.100 -0.034 0.000 0.951 32 R CB -1.019 29.242 30.300 -0.066 0.000 0.851 32 R HN 0.626 nan 8.270 nan 0.000 0.434 33 L N 0.556 121.750 121.223 -0.049 0.000 2.079 33 L HA -0.193 4.147 4.340 0.001 0.000 0.210 33 L C 2.526 179.495 176.870 0.165 0.000 1.081 33 L CA 1.053 55.906 54.840 0.021 0.000 0.752 33 L CB -0.466 41.528 42.059 -0.109 0.000 0.896 33 L HN 0.162 nan 8.230 nan 0.000 0.433 34 L N -0.684 120.609 121.223 0.117 0.000 2.046 34 L HA -0.232 4.109 4.340 0.001 0.000 0.208 34 L C 2.792 179.711 176.870 0.083 0.000 1.077 34 L CA 1.233 56.140 54.840 0.112 0.000 0.747 34 L CB -0.543 41.562 42.059 0.076 0.000 0.896 34 L HN 0.386 nan 8.230 nan 0.000 0.432 35 Q N 0.552 120.387 119.800 0.059 0.000 2.084 35 Q HA -0.253 4.087 4.340 0.001 0.000 0.202 35 Q C 1.904 177.939 176.000 0.059 0.000 0.978 35 Q CA 1.809 57.639 55.803 0.046 0.000 0.844 35 Q CB 0.017 28.772 28.738 0.028 0.000 0.898 35 Q HN 0.576 nan 8.270 nan 0.000 0.426 36 E N -0.944 119.303 120.200 0.079 0.000 2.204 36 E HA -0.096 4.254 4.350 0.001 0.000 0.195 36 E C 1.085 177.757 176.600 0.120 0.000 0.990 36 E CA 0.565 57.025 56.400 0.101 0.000 0.821 36 E CB -0.103 29.677 29.700 0.133 0.000 0.750 36 E HN 0.668 nan 8.360 nan 0.000 0.477 37 G N 0.697 109.575 108.800 0.131 0.000 2.148 37 G HA2 -0.312 3.648 3.960 0.001 0.000 0.254 37 G HA3 -0.312 3.648 3.960 0.001 0.000 0.254 37 G C 0.381 175.362 174.900 0.134 0.000 0.981 37 G CA 0.423 45.586 45.100 0.105 0.000 0.670 37 G HN 0.521 nan 8.290 nan 0.000 0.528 38 W N 0.448 121.749 121.300 0.002 0.000 2.342 38 W HA 0.005 4.665 4.660 0.001 0.000 0.297 38 W C 1.956 178.477 176.519 0.003 0.000 1.213 38 W CA 2.316 59.663 57.345 0.002 0.000 1.251 38 W CB -0.213 29.248 29.460 0.002 0.000 1.136 38 W HN 0.199 nan 8.180 nan 0.000 0.526 39 V N 1.626 121.709 119.914 0.282 0.000 2.407 39 V HA -0.321 3.800 4.120 0.001 0.000 0.248 39 V C 1.797 177.786 176.094 -0.176 0.000 1.055 39 V CA 2.377 64.680 62.300 0.005 0.000 1.049 39 V CB -1.092 30.863 31.823 0.221 0.000 0.662 39 V HN 0.109 nan 8.190 nan 0.000 0.455 40 D N 0.290 120.640 120.400 -0.083 0.000 2.077 40 D HA -0.159 4.482 4.640 0.001 0.000 0.193 40 D C 2.205 178.405 176.300 -0.167 0.000 0.989 40 D CA 1.313 55.258 54.000 -0.092 0.000 0.831 40 D CB -0.308 40.470 40.800 -0.037 0.000 0.979 40 D HN 0.361 nan 8.370 nan 0.000 0.449 41 K N 0.362 120.645 120.400 -0.195 0.000 2.089 41 K HA -0.156 4.165 4.320 0.001 0.000 0.210 41 K C 2.150 178.565 176.600 -0.307 0.000 1.048 41 K CA 0.996 57.151 56.287 -0.219 0.000 0.926 41 K CB -0.415 31.960 32.500 -0.208 0.000 0.714 41 K HN 0.038 nan 8.250 nan 0.000 0.448 42 V N 1.635 121.232 119.914 -0.529 0.000 2.295 42 V HA -0.260 3.860 4.120 0.001 0.000 0.246 42 V C 2.380 178.300 176.094 -0.290 0.000 1.049 42 V CA 1.753 63.744 62.300 -0.516 0.000 1.024 42 V CB -0.405 30.894 31.823 -0.873 0.000 0.648 42 V HN 0.337 nan 8.190 nan 0.000 0.447 43 K N -0.063 120.189 120.400 -0.247 0.000 2.097 43 K HA -0.243 4.078 4.320 0.001 0.000 0.206 43 K C 1.672 178.209 176.600 -0.105 0.000 1.049 43 K CA 2.079 58.284 56.287 -0.136 0.000 0.933 43 K CB -0.179 32.261 32.500 -0.099 0.000 0.717 43 K HN 0.509 nan 8.250 nan 0.000 0.442 44 D N 0.402 120.734 120.400 -0.114 0.000 2.183 44 D HA -0.125 4.516 4.640 0.001 0.000 0.203 44 D C 1.548 177.799 176.300 -0.082 0.000 0.969 44 D CA 0.511 54.461 54.000 -0.083 0.000 0.842 44 D CB 0.040 40.793 40.800 -0.078 0.000 0.957 44 D HN 0.136 nan 8.370 nan 0.000 0.484 45 L N 0.212 121.370 121.223 -0.108 0.000 2.217 45 L HA 0.002 4.342 4.340 0.001 0.000 0.211 45 L C 1.706 178.528 176.870 -0.079 0.000 1.107 45 L CA 1.562 56.346 54.840 -0.094 0.000 0.783 45 L CB -0.738 41.249 42.059 -0.118 0.000 0.919 45 L HN -0.085 nan 8.230 nan 0.000 0.442 46 T N -0.260 114.244 114.554 -0.083 0.000 2.857 46 T HA -0.099 4.251 4.350 0.001 0.000 0.266 46 T C 1.735 176.409 174.700 -0.043 0.000 1.048 46 T CA 1.397 63.460 62.100 -0.061 0.000 1.139 46 T CB -0.119 68.717 68.868 -0.053 0.000 0.874 46 T HN 0.417 nan 8.240 nan 0.000 0.455 47 K N 2.047 122.422 120.400 -0.042 0.000 2.097 47 K HA -0.056 4.264 4.320 0.001 0.000 0.205 47 K C 2.727 179.309 176.600 -0.029 0.000 1.050 47 K CA 1.644 57.913 56.287 -0.030 0.000 0.938 47 K CB -0.392 32.090 32.500 -0.029 0.000 0.718 47 K HN 0.461 nan 8.250 nan 0.000 0.442 48 S N 1.267 116.946 115.700 -0.035 0.000 2.447 48 S HA -0.068 4.403 4.470 0.001 0.000 0.233 48 S C 1.726 176.308 174.600 -0.030 0.000 1.006 48 S CA 0.682 58.863 58.200 -0.031 0.000 0.957 48 S CB -0.014 63.165 63.200 -0.035 0.000 0.773 48 S HN 0.182 nan 8.310 nan 0.000 0.507 49 E N 1.200 121.380 120.200 -0.034 0.000 2.230 49 E HA 0.162 4.512 4.350 0.001 0.000 0.192 49 E C 1.837 178.421 176.600 -0.027 0.000 0.987 49 E CA 0.694 57.074 56.400 -0.034 0.000 0.841 49 E CB -0.278 29.396 29.700 -0.044 0.000 0.783 49 E HN 0.652 nan 8.360 nan 0.000 0.481 50 M N 0.230 119.816 119.600 -0.022 0.000 2.514 50 M HA 0.009 4.490 4.480 0.001 0.000 0.258 50 M C 1.135 177.428 176.300 -0.012 0.000 1.119 50 M CA 0.533 55.824 55.300 -0.014 0.000 1.111 50 M CB 0.103 32.698 32.600 -0.008 0.000 1.390 50 M HN -0.072 nan 8.290 nan 0.000 0.475 51 N N 0.607 119.299 118.700 -0.015 0.000 2.439 51 N HA 0.174 4.914 4.740 0.001 0.000 0.176 51 N C 1.564 177.066 175.510 -0.013 0.000 1.029 51 N CA 0.794 53.837 53.050 -0.012 0.000 0.886 51 N CB 0.134 38.613 38.487 -0.013 0.000 1.057 51 N HN 0.230 nan 8.380 nan 0.000 0.437 52 I N 0.645 121.206 120.570 -0.015 0.000 2.252 52 I HA -0.150 4.020 4.170 0.001 0.000 0.245 52 I C -0.300 175.809 176.117 -0.013 0.000 1.102 52 I CA 0.822 62.113 61.300 -0.015 0.000 1.385 52 I CB -0.101 37.888 38.000 -0.018 0.000 1.064 52 I HN 0.079 nan 8.210 nan 0.000 0.414 53 N N 1.372 120.063 118.700 -0.015 0.000 2.430 53 N HA 0.168 4.909 4.740 0.001 0.000 0.292 53 N C -0.416 175.088 175.510 -0.010 0.000 1.051 53 N CA -0.301 52.741 53.050 -0.013 0.000 0.917 53 N CB 0.898 39.375 38.487 -0.016 0.000 1.164 53 N HN -0.010 nan 8.380 nan 0.000 0.484 54 E N 0.171 120.366 120.200 -0.007 0.000 2.467 54 E HA 0.191 4.541 4.350 0.001 0.000 0.321 54 E C -0.740 175.858 176.600 -0.003 0.000 1.388 54 E CA 0.041 56.438 56.400 -0.005 0.000 1.508 54 E CB -0.227 29.471 29.700 -0.004 0.000 1.250 54 E HN 0.293 nan 8.360 nan 0.000 0.500 55 S N -0.236 115.462 115.700 -0.004 0.000 2.614 55 S HA 0.217 4.687 4.470 0.001 0.000 0.288 55 S C 0.384 174.986 174.600 0.003 0.000 1.137 55 S CA -0.814 57.385 58.200 -0.001 0.000 0.992 55 S CB 1.823 65.019 63.200 -0.006 0.000 1.026 55 S HN 0.292 nan 8.310 nan 0.000 0.486 56 T N 1.437 115.999 114.554 0.013 0.000 3.023 56 T HA 0.107 4.457 4.350 0.001 0.000 0.253 56 T C 0.613 175.339 174.700 0.043 0.000 1.038 56 T CA -0.139 61.975 62.100 0.023 0.000 0.962 56 T CB -0.277 68.605 68.868 0.022 0.000 1.018 56 T HN 0.537 nan 8.240 nan 0.000 0.521 57 N N 1.286 120.010 118.700 0.039 0.000 2.412 57 N HA -0.035 4.706 4.740 0.001 0.000 0.254 57 N C 0.771 176.333 175.510 0.087 0.000 1.232 57 N CA -0.066 53.024 53.050 0.066 0.000 0.880 57 N CB 0.322 38.833 38.487 0.041 0.000 1.076 57 N HN 0.266 nan 8.380 nan 0.000 0.458 58 F N 3.933 123.880 119.950 -0.005 0.000 2.060 58 F HA -0.130 4.398 4.527 0.001 0.000 0.295 58 F C 2.032 177.830 175.800 -0.003 0.000 1.120 58 F CA 1.744 59.742 58.000 -0.005 0.000 1.205 58 F CB -0.812 38.187 39.000 -0.003 0.000 0.986 58 F HN 0.514 nan 8.300 nan 0.000 0.470 59 T N 0.555 115.021 114.554 -0.146 0.000 2.699 59 T HA -0.303 4.047 4.350 0.001 0.000 0.268 59 T C 1.930 176.481 174.700 -0.248 0.000 1.036 59 T CA 1.861 63.794 62.100 -0.277 0.000 1.147 59 T CB -0.507 68.368 68.868 0.013 0.000 0.862 59 T HN 0.476 nan 8.240 nan 0.000 0.446 60 Q N 0.058 119.777 119.800 -0.135 0.000 2.046 60 Q HA -0.089 4.252 4.340 0.001 0.000 0.200 60 Q C 2.228 178.151 176.000 -0.128 0.000 0.975 60 Q CA 1.117 56.860 55.803 -0.100 0.000 0.836 60 Q CB -0.087 28.620 28.738 -0.050 0.000 0.896 60 Q HN 0.392 nan 8.270 nan 0.000 0.428 61 I N 1.144 121.626 120.570 -0.147 0.000 2.493 61 I HA -0.221 3.950 4.170 0.001 0.000 0.254 61 I C 2.301 178.310 176.117 -0.180 0.000 1.160 61 I CA 0.675 61.895 61.300 -0.133 0.000 1.445 61 I CB -0.992 36.948 38.000 -0.100 0.000 1.086 61 I HN 0.309 nan 8.210 nan 0.000 0.433 62 L N 0.346 121.386 121.223 -0.306 0.000 2.156 62 L HA -0.103 4.238 4.340 0.001 0.000 0.208 62 L C 2.673 179.437 176.870 -0.177 0.000 1.095 62 L CA 1.464 56.122 54.840 -0.304 0.000 0.770 62 L CB -0.521 41.214 42.059 -0.541 0.000 0.914 62 L HN 0.106 nan 8.230 nan 0.000 0.439 63 S N -1.516 114.091 115.700 -0.153 0.000 2.382 63 S HA -0.188 4.283 4.470 0.001 0.000 0.228 63 S C 2.042 176.601 174.600 -0.068 0.000 1.027 63 S CA 1.874 60.018 58.200 -0.093 0.000 0.991 63 S CB -0.439 62.714 63.200 -0.077 0.000 0.823 63 S HN 0.758 nan 8.310 nan 0.000 0.469 64 T N -1.362 113.148 114.554 -0.072 0.000 2.937 64 T HA 0.126 4.476 4.350 0.001 0.000 0.260 64 T C 1.744 176.413 174.700 -0.052 0.000 1.051 64 T CA 1.062 63.130 62.100 -0.053 0.000 1.141 64 T CB -0.528 68.310 68.868 -0.051 0.000 0.879 64 T HN 0.180 nan 8.240 nan 0.000 0.459 65 V N 1.681 121.555 119.914 -0.067 0.000 2.488 65 V HA -0.012 4.108 4.120 0.001 0.000 0.246 65 V C 2.740 178.808 176.094 -0.042 0.000 1.046 65 V CA 1.860 64.123 62.300 -0.063 0.000 1.053 65 V CB -0.495 31.281 31.823 -0.080 0.000 0.679 65 V HN 0.602 nan 8.190 nan 0.000 0.458 66 E N 0.530 120.707 120.200 -0.039 0.000 2.038 66 E HA -0.217 4.133 4.350 0.001 0.000 0.195 66 E C -0.228 176.383 176.600 0.018 0.000 1.000 66 E CA 1.815 58.213 56.400 -0.004 0.000 0.803 66 E CB -0.858 28.834 29.700 -0.013 0.000 0.750 66 E HN 0.448 nan 8.360 nan 0.000 0.448 67 P HA -0.202 nan 4.420 nan 0.000 0.215 67 P C 0.714 178.028 177.300 0.023 0.000 1.157 67 P CA 1.833 64.941 63.100 0.013 0.000 0.874 67 P CB -0.032 31.668 31.700 0.000 0.000 0.790 68 K N -0.804 119.601 120.400 0.010 0.000 2.097 68 K HA -0.020 4.301 4.320 0.001 0.000 0.205 68 K C 2.160 178.781 176.600 0.035 0.000 1.050 68 K CA 1.386 57.679 56.287 0.010 0.000 0.938 68 K CB -0.572 31.918 32.500 -0.018 0.000 0.718 68 K HN 0.046 nan 8.250 nan 0.000 0.442 69 A N 1.623 124.468 122.820 0.040 0.000 1.898 69 A HA -0.103 4.218 4.320 0.001 0.000 0.216 69 A C 2.138 179.894 177.584 0.286 0.000 1.181 69 A CA 1.083 53.178 52.037 0.097 0.000 0.620 69 A CB -0.596 18.444 19.000 0.066 0.000 0.819 69 A HN 0.124 nan 8.150 nan 0.000 0.442 70 L N -0.502 120.838 121.223 0.194 0.000 2.012 70 L HA -0.206 4.134 4.340 0.001 0.000 0.210 70 L C 2.678 179.637 176.870 0.149 0.000 1.073 70 L CA 1.478 56.418 54.840 0.167 0.000 0.748 70 L CB -0.719 41.395 42.059 0.092 0.000 0.891 70 L HN 0.385 nan 8.230 nan 0.000 0.431 71 E N -0.054 120.214 120.200 0.113 0.000 2.097 71 E HA -0.266 4.085 4.350 0.001 0.000 0.196 71 E C 2.218 178.891 176.600 0.122 0.000 1.000 71 E CA 1.514 57.968 56.400 0.089 0.000 0.804 71 E CB -0.259 29.476 29.700 0.059 0.000 0.740 71 E HN 0.551 nan 8.360 nan 0.000 0.454 72 M N 0.647 120.358 119.600 0.186 0.000 2.213 72 M HA -0.095 4.385 4.480 0.001 0.000 0.263 72 M C 0.790 177.271 176.300 0.302 0.000 1.062 72 M CA 0.467 55.903 55.300 0.228 0.000 1.105 72 M CB -0.038 32.684 32.600 0.203 0.000 1.385 72 M HN -0.191 nan 8.290 nan 0.000 0.417 73 V N 2.139 122.226 119.914 0.288 0.000 2.694 73 V HA -0.070 4.051 4.120 0.001 0.000 0.306 73 V C 0.809 176.926 176.094 0.039 0.000 1.054 73 V CA -0.311 62.021 62.300 0.053 0.000 1.161 73 V CB 0.366 32.099 31.823 -0.150 0.000 0.916 73 V HN 0.468 nan 8.190 nan 0.000 0.490 74 S N 2.706 118.415 115.700 0.016 0.000 2.585 74 S HA 0.078 4.549 4.470 0.001 0.000 0.273 74 S C 0.851 175.447 174.600 -0.008 0.000 1.339 74 S CA -0.258 57.952 58.200 0.016 0.000 1.028 74 S CB 1.072 64.282 63.200 0.016 0.000 0.906 74 S HN 0.770 nan 8.310 nan 0.000 0.528 75 D N 1.719 122.119 120.400 0.001 0.000 2.084 75 D HA -0.155 4.485 4.640 0.001 0.000 0.194 75 D C 2.314 178.605 176.300 -0.014 0.000 0.990 75 D CA 2.125 56.121 54.000 -0.006 0.000 0.826 75 D CB -0.652 40.148 40.800 0.001 0.000 0.971 75 D HN 0.727 nan 8.370 nan 0.000 0.453 76 S N -1.161 114.533 115.700 -0.010 0.000 2.380 76 S HA -0.218 4.252 4.470 0.001 0.000 0.229 76 S C 2.085 176.670 174.600 -0.025 0.000 1.043 76 S CA 1.994 60.186 58.200 -0.013 0.000 1.038 76 S CB -1.076 62.120 63.200 -0.007 0.000 0.872 76 S HN 0.222 nan 8.310 nan 0.000 0.456 77 T N 1.761 116.293 114.554 -0.037 0.000 2.904 77 T HA 0.081 4.432 4.350 0.001 0.000 0.267 77 T C 1.966 176.625 174.700 -0.069 0.000 1.059 77 T CA 1.005 63.069 62.100 -0.061 0.000 1.137 77 T CB -0.202 68.611 68.868 -0.092 0.000 0.879 77 T HN 0.440 nan 8.240 nan 0.000 0.467 78 R N 0.979 121.442 120.500 -0.060 0.000 2.073 78 R HA -0.106 4.234 4.340 0.001 0.000 0.234 78 R C 2.449 178.726 176.300 -0.039 0.000 1.134 78 R CA 1.583 57.651 56.100 -0.055 0.000 0.952 78 R CB -0.164 30.112 30.300 -0.039 0.000 0.850 78 R HN 0.445 nan 8.270 nan 0.000 0.433 79 E N -0.616 119.567 120.200 -0.028 0.000 2.152 79 E HA -0.083 4.268 4.350 0.001 0.000 0.192 79 E C 1.877 178.464 176.600 -0.021 0.000 0.983 79 E CA 1.417 57.805 56.400 -0.019 0.000 0.818 79 E CB -0.131 29.561 29.700 -0.013 0.000 0.758 79 E HN 0.227 nan 8.360 nan 0.000 0.467 80 T N 0.327 114.865 114.554 -0.027 0.000 2.701 80 T HA -0.111 4.240 4.350 0.001 0.000 0.263 80 T C 2.061 176.742 174.700 -0.031 0.000 1.040 80 T CA 1.250 63.334 62.100 -0.026 0.000 1.147 80 T CB -0.354 68.496 68.868 -0.029 0.000 0.865 80 T HN -0.025 nan 8.240 nan 0.000 0.426 81 V N 1.528 121.415 119.914 -0.045 0.000 2.358 81 V HA -0.052 4.069 4.120 0.001 0.000 0.246 81 V C 2.400 178.471 176.094 -0.039 0.000 1.047 81 V CA 1.262 63.531 62.300 -0.052 0.000 1.035 81 V CB -0.595 31.182 31.823 -0.077 0.000 0.658 81 V HN 0.389 nan 8.190 nan 0.000 0.452 82 L N -0.102 121.102 121.223 -0.032 0.000 2.141 82 L HA -0.181 4.159 4.340 0.001 0.000 0.209 82 L C 2.562 179.430 176.870 -0.002 0.000 1.094 82 L CA 1.795 56.625 54.840 -0.016 0.000 0.763 82 L CB -0.294 41.756 42.059 -0.015 0.000 0.908 82 L HN 0.303 nan 8.230 nan 0.000 0.437 83 K N -0.574 119.822 120.400 -0.006 0.000 2.097 83 K HA -0.250 4.071 4.320 0.001 0.000 0.206 83 K C 2.054 178.660 176.600 0.009 0.000 1.049 83 K CA 1.546 57.834 56.287 0.001 0.000 0.933 83 K CB 0.070 32.567 32.500 -0.004 0.000 0.717 83 K HN 0.256 nan 8.250 nan 0.000 0.442 84 Q N 0.464 120.266 119.800 0.003 0.000 2.224 84 Q HA 0.022 4.363 4.340 0.001 0.000 0.203 84 Q C 1.621 177.645 176.000 0.040 0.000 0.970 84 Q CA 1.071 56.881 55.803 0.013 0.000 0.865 84 Q CB 0.124 28.856 28.738 -0.009 0.000 0.922 84 Q HN 0.397 nan 8.270 nan 0.000 0.445 85 I N -0.278 120.309 120.570 0.029 0.000 3.428 85 I HA -0.115 4.056 4.170 0.001 0.000 0.286 85 I C 1.677 177.857 176.117 0.105 0.000 1.287 85 I CA 0.493 61.834 61.300 0.068 0.000 1.396 85 I CB -0.024 37.990 38.000 0.023 0.000 1.062 85 I HN 0.119 nan 8.210 nan 0.000 0.471 86 R N 0.678 121.215 120.500 0.062 0.000 2.140 86 R HA -0.004 4.336 4.340 0.001 0.000 0.213 86 R C 1.852 178.176 176.300 0.041 0.000 1.059 86 R CA 0.649 56.777 56.100 0.045 0.000 1.000 86 R CB -0.014 30.299 30.300 0.022 0.000 0.910 86 R HN 0.424 nan 8.270 nan 0.000 0.455 87 E N 0.377 120.607 120.200 0.050 0.000 2.072 87 E HA -0.139 4.211 4.350 0.001 0.000 0.191 87 E C 0.213 176.845 176.600 0.052 0.000 0.985 87 E CA 0.740 57.162 56.400 0.037 0.000 0.801 87 E CB -0.017 29.707 29.700 0.039 0.000 0.750 87 E HN 0.103 nan 8.360 nan 0.000 0.452 88 F N 1.694 121.612 119.950 -0.054 0.000 2.420 88 F HA 0.255 4.782 4.527 0.000 0.000 0.352 88 F C -0.166 175.600 175.800 -0.057 0.000 1.108 88 F CA -0.779 57.178 58.000 -0.073 0.000 1.162 88 F CB 0.723 39.667 39.000 -0.093 0.000 1.118 88 F HN -0.135 nan 8.300 nan 0.000 0.510 89 L N 7.246 128.258 121.223 -0.351 0.000 2.367 89 L HA 0.151 4.491 4.340 0.001 0.000 0.275 89 L C 1.277 177.902 176.870 -0.409 0.000 1.129 89 L CA -0.098 54.191 54.840 -0.919 0.000 0.839 89 L CB 0.862 42.438 42.059 -0.805 0.000 1.133 89 L HN 0.892 nan 8.230 nan 0.000 0.453 90 E N 2.803 122.789 120.200 -0.356 0.000 2.031 90 E HA -0.211 4.139 4.350 0.001 0.000 0.193 90 E C 0.120 176.623 176.600 -0.161 0.000 0.994 90 E CA 0.914 57.209 56.400 -0.176 0.000 0.800 90 E CB -0.191 29.436 29.700 -0.123 0.000 0.752 90 E HN 0.778 nan 8.360 nan 0.000 0.447 91 E N 1.597 121.681 120.200 -0.192 0.000 2.397 91 E HA 0.180 4.531 4.350 0.001 0.000 0.254 91 E C 0.557 177.070 176.600 -0.144 0.000 1.231 91 E CA -0.478 55.833 56.400 -0.149 0.000 0.954 91 E CB 0.166 29.777 29.700 -0.149 0.000 1.024 91 E HN 0.266 nan 8.360 nan 0.000 0.481 92 I N 0.000 120.506 120.570 -0.107 0.000 2.984 92 I HA 0.000 4.170 4.170 0.001 0.000 0.288 92 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 92 I CB 0.000 37.963 38.000 -0.062 0.000 1.214 92 I HN 0.000 nan 8.210 nan 0.000 0.494