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 3a0c_1_B DATA FIRST_RESID 1 DATA SEQUENCE VNSLSSPNSL FTGHSLEVGP SYRLIMQGDc NFVLYDSGKP VWASNTGGLG DATA SEQUENCE SGcRLTLHNN GNLVIYDQSN RVIWQTKTNG KEDHYVLVLQ QDRNVVIYGP DATA SEQUENCE VVWATGSGP 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.130 176.094 0.061 0.000 1.182 1 V CA 0.000 62.327 62.300 0.045 0.000 1.235 1 V CB 0.000 31.851 31.823 0.047 0.000 1.184 2 N N 0.759 119.498 118.700 0.065 0.000 2.351 2 N HA 0.181 -4.588 4.740 -15.848 0.000 0.254 2 N C -0.159 175.403 175.510 0.088 0.000 1.241 2 N CA 0.212 53.310 53.050 0.080 0.000 0.883 2 N CB 1.566 40.101 38.487 0.080 0.000 1.202 2 N HN 0.839 nan 8.380 nan 0.000 0.512 3 S N -0.057 115.694 115.700 0.085 0.000 2.564 3 S HA 0.669 -4.370 4.470 -15.848 0.000 0.274 3 S C -1.276 173.378 174.600 0.090 0.000 1.124 3 S CA -0.872 57.383 58.200 0.091 0.000 0.869 3 S CB 2.322 65.570 63.200 0.080 0.000 1.105 3 S HN 0.152 nan 8.310 nan 0.000 0.472 4 L N 2.529 123.809 121.223 0.095 0.000 2.404 4 L HA 0.740 -4.429 4.340 -15.848 0.000 0.272 4 L C -0.489 176.432 176.870 0.086 0.000 0.980 4 L CA 0.068 54.957 54.840 0.082 0.000 0.836 4 L CB 1.964 44.066 42.059 0.071 0.000 1.238 4 L HN 1.013 nan 8.230 nan 0.000 0.408 5 S N 2.189 117.937 115.700 0.081 0.000 2.549 5 S HA 0.683 -4.356 4.470 -15.848 0.000 0.297 5 S C -0.125 174.541 174.600 0.110 0.000 1.115 5 S CA -0.706 57.554 58.200 0.100 0.000 1.059 5 S CB 1.408 64.653 63.200 0.076 0.000 1.046 5 S HN 0.659 nan 8.310 nan 0.000 0.506 6 S N 3.524 119.327 115.700 0.172 0.000 2.558 6 S HA 0.172 -4.867 4.470 -15.848 0.000 0.293 6 S C -1.830 172.902 174.600 0.220 0.000 1.292 6 S CA -0.392 57.932 58.200 0.208 0.000 1.063 6 S CB -0.129 63.269 63.200 0.331 0.000 0.831 6 S HN 0.752 nan 8.310 nan 0.000 0.499 7 P HA 0.274 nan 4.420 nan 0.000 0.253 7 P C -0.559 176.765 177.300 0.040 0.000 1.863 7 P CA -0.444 62.718 63.100 0.104 0.000 1.145 7 P CB 0.028 31.813 31.700 0.140 0.000 1.666 8 N N 0.628 119.353 118.700 0.041 0.000 2.326 8 N HA 0.252 -4.517 4.740 -15.848 0.000 0.239 8 N C -0.098 175.369 175.510 -0.072 0.000 1.301 8 N CA 0.561 53.624 53.050 0.022 0.000 0.909 8 N CB 0.415 38.933 38.487 0.052 0.000 1.156 8 N HN 0.024 nan 8.380 nan 0.000 0.462 9 S N -0.121 115.501 115.700 -0.131 0.000 2.595 9 S HA 0.557 -4.482 4.470 -15.848 0.000 0.281 9 S C -1.520 172.863 174.600 -0.361 0.000 1.117 9 S CA -0.806 57.172 58.200 -0.369 0.000 0.873 9 S CB 0.496 63.261 63.200 -0.725 0.000 1.108 9 S HN 0.359 nan 8.310 nan 0.000 0.477 10 L N 4.165 125.165 121.223 -0.371 0.000 2.313 10 L HA 0.484 -4.685 4.340 -15.848 0.000 0.273 10 L C -0.837 175.819 176.870 -0.357 0.000 1.028 10 L CA -0.531 54.213 54.840 -0.160 0.000 0.871 10 L CB 0.252 42.301 42.059 -0.016 0.000 1.242 10 L HN 0.641 nan 8.230 nan 0.000 0.434 11 F N 0.605 120.325 119.950 -0.383 0.000 2.408 11 F HA 0.105 -4.951 4.527 -15.972 0.000 0.303 11 F C 1.597 177.173 175.800 -0.373 0.000 1.268 11 F CA -0.119 57.607 58.000 -0.455 0.000 1.218 11 F CB 0.235 38.892 39.000 -0.573 0.000 1.283 11 F HN 0.268 nan 8.300 nan 0.000 0.545 12 T N 1.369 115.934 114.554 0.019 0.000 2.866 12 T HA 0.305 -4.855 4.350 -15.848 0.000 0.293 12 T C 0.994 175.764 174.700 0.117 0.000 1.005 12 T CA 1.286 63.422 62.100 0.061 0.000 1.162 12 T CB -0.179 68.733 68.868 0.074 0.000 0.968 12 T HN 1.001 nan 8.240 nan 0.000 0.530 13 G N 2.493 111.391 108.800 0.164 0.000 2.225 13 G HA2 -0.225 -5.774 3.960 -15.848 0.000 0.254 13 G HA3 -0.225 -5.774 3.960 -15.848 0.000 0.254 13 G C 0.069 175.162 174.900 0.322 0.000 0.988 13 G CA 0.050 45.280 45.100 0.217 0.000 0.625 13 G HN 0.873 nan 8.290 nan 0.000 0.527 14 H N 0.920 120.076 119.070 0.143 0.000 2.551 14 H HA 0.560 5.215 4.556 0.166 0.000 0.358 14 H C 0.583 176.001 175.328 0.150 0.000 1.151 14 H CA 0.277 56.410 56.048 0.142 0.000 1.374 14 H CB 1.374 31.235 29.762 0.165 0.000 1.473 14 H HN 0.567 nan 8.280 nan 0.000 0.574 15 S N 1.979 117.825 115.700 0.244 0.000 2.596 15 S HA 0.504 -4.535 4.470 -15.848 0.000 0.270 15 S C -1.317 173.376 174.600 0.154 0.000 1.155 15 S CA -1.096 57.225 58.200 0.202 0.000 0.827 15 S CB 1.413 64.711 63.200 0.163 0.000 1.130 15 S HN 0.420 nan 8.310 nan 0.000 0.467 16 L N 0.797 122.110 121.223 0.150 0.000 2.334 16 L HA 0.752 -4.417 4.340 -15.848 0.000 0.273 16 L C -0.517 176.418 176.870 0.109 0.000 1.013 16 L CA -0.662 54.250 54.840 0.121 0.000 0.816 16 L CB 1.786 43.922 42.059 0.128 0.000 1.278 16 L HN 0.822 nan 8.230 nan 0.000 0.431 17 E N 1.248 121.503 120.200 0.092 0.000 2.331 17 E HA 0.684 -4.475 4.350 -15.848 0.000 0.275 17 E C -1.540 175.108 176.600 0.080 0.000 0.895 17 E CA -0.566 55.889 56.400 0.091 0.000 0.753 17 E CB 3.456 33.196 29.700 0.066 0.000 1.216 17 E HN 0.212 nan 8.360 nan 0.000 0.434 18 V N 1.091 121.060 119.914 0.091 0.000 3.087 18 V HA 0.748 -4.641 4.120 -15.848 0.000 0.306 18 V C -0.299 175.770 176.094 -0.042 0.000 1.187 18 V CA -0.424 61.910 62.300 0.056 0.000 0.999 18 V CB 2.160 34.049 31.823 0.110 0.000 1.049 18 V HN 0.775 nan 8.190 nan 0.000 0.431 19 G N 3.940 112.683 108.800 -0.095 0.000 2.569 19 G HA2 0.426 -5.123 3.960 -15.848 0.000 0.249 19 G HA3 0.426 -5.123 3.960 -15.848 0.000 0.249 19 G C -1.501 173.142 174.900 -0.429 0.000 1.216 19 G CA -0.284 44.685 45.100 -0.218 0.000 0.845 19 G HN 0.639 nan 8.290 nan 0.000 0.568 20 P HA -0.026 nan 4.420 nan 0.000 0.218 20 P C 0.686 177.753 177.300 -0.387 0.000 1.152 20 P CA 1.361 64.209 63.100 -0.420 0.000 0.826 20 P CB 0.446 31.953 31.700 -0.322 0.000 0.790 21 S N -2.675 112.665 115.700 -0.599 0.000 2.646 21 S HA 0.278 -4.761 4.470 -15.848 0.000 0.217 21 S C -0.601 174.032 174.600 0.054 0.000 0.836 21 S CA -0.829 57.251 58.200 -0.200 0.000 1.094 21 S CB -1.353 61.806 63.200 -0.067 0.000 1.557 21 S HN 0.068 nan 8.310 nan 0.000 0.449 22 Y N 1.488 121.810 120.300 0.038 0.000 2.360 22 Y HA 0.745 -4.217 4.550 -15.853 0.000 0.337 22 Y C 0.492 176.425 175.900 0.055 0.000 1.039 22 Y CA -1.367 56.760 58.100 0.046 0.000 1.109 22 Y CB 1.336 39.812 38.460 0.027 0.000 1.201 22 Y HN 0.226 nan 8.280 nan 0.000 0.458 23 R N 2.728 123.376 120.500 0.247 0.000 2.510 23 R HA 0.399 -4.770 4.340 -15.848 0.000 0.287 23 R C -2.041 174.352 176.300 0.155 0.000 1.084 23 R CA -0.767 55.442 56.100 0.181 0.000 0.934 23 R CB 1.722 32.123 30.300 0.168 0.000 1.201 23 R HN 0.485 nan 8.270 nan 0.000 0.431 24 L N 4.394 125.673 121.223 0.094 0.000 2.262 24 L HA 0.567 -4.602 4.340 -15.848 0.000 0.288 24 L C -0.949 175.968 176.870 0.078 0.000 1.035 24 L CA -0.508 54.322 54.840 -0.017 0.000 0.820 24 L CB 0.863 42.900 42.059 -0.038 0.000 1.204 24 L HN 0.779 nan 8.230 nan 0.000 0.424 25 I N 4.885 125.494 120.570 0.065 0.000 2.530 25 I HA 0.434 -4.906 4.170 -15.848 0.000 0.297 25 I C -0.767 175.527 176.117 0.296 0.000 1.011 25 I CA -1.020 60.404 61.300 0.206 0.000 1.107 25 I CB 2.020 40.154 38.000 0.223 0.000 1.285 25 I HN 0.758 nan 8.210 nan 0.000 0.436 26 M N 7.030 126.847 119.600 0.361 0.000 2.206 26 M HA 0.344 -4.685 4.480 -15.848 0.000 0.353 26 M C -0.624 175.795 176.300 0.198 0.000 1.242 26 M CA 0.121 55.622 55.300 0.335 0.000 1.179 26 M CB 0.191 32.900 32.600 0.181 0.000 1.374 26 M HN 0.517 nan 8.290 nan 0.000 0.427 27 Q N 1.883 121.787 119.800 0.173 0.000 2.471 27 Q HA 0.344 -4.825 4.340 -15.848 0.000 0.223 27 Q C 1.196 177.250 176.000 0.091 0.000 1.045 27 Q CA 0.312 56.190 55.803 0.125 0.000 0.956 27 Q CB 0.506 29.312 28.738 0.114 0.000 1.249 27 Q HN 0.941 nan 8.270 nan 0.000 0.549 28 G N 0.764 109.609 108.800 0.076 0.000 2.534 28 G HA2 -0.195 -5.744 3.960 -15.848 0.000 0.217 28 G HA3 -0.195 -5.744 3.960 -15.848 0.000 0.217 28 G C 0.565 175.493 174.900 0.047 0.000 1.128 28 G CA 0.703 45.840 45.100 0.060 0.000 0.784 28 G HN 0.781 nan 8.290 nan 0.000 0.542 29 D N -1.153 119.272 120.400 0.042 0.000 2.328 29 D HA 0.052 -4.817 4.640 -15.848 0.000 0.226 29 D C 1.109 177.422 176.300 0.022 0.000 1.066 29 D CA -0.128 53.889 54.000 0.028 0.000 0.861 29 D CB -0.679 40.134 40.800 0.022 0.000 0.912 29 D HN 0.160 nan 8.370 nan 0.000 0.521 30 c N -0.744 117.873 118.600 0.030 0.000 4.741 30 c HA -0.200 -5.139 4.570 -15.848 0.000 0.252 30 c C 0.390 174.479 174.090 -0.002 0.000 1.314 30 c CA -0.015 56.325 56.329 0.019 0.000 1.567 30 c CB -3.015 39.504 42.510 0.015 0.000 1.662 30 c HN 0.573 nan 8.230 nan 0.000 0.684 31 N N 0.546 119.247 118.700 0.001 0.000 2.422 31 N HA 0.488 -4.281 4.740 -15.848 0.000 0.264 31 N C -0.808 174.714 175.510 0.019 0.000 1.063 31 N CA -0.097 52.927 53.050 -0.044 0.000 0.959 31 N CB 0.250 38.700 38.487 -0.062 0.000 1.087 31 N HN 0.290 nan 8.380 nan 0.000 0.483 32 F N 5.563 125.368 119.950 -0.241 0.000 2.350 32 F HA 0.432 -4.561 4.527 -15.867 0.000 0.365 32 F C -0.425 175.289 175.800 -0.142 0.000 1.122 32 F CA -0.850 57.044 58.000 -0.176 0.000 1.139 32 F CB 0.276 39.112 39.000 -0.274 0.000 1.220 32 F HN 0.159 nan 8.300 nan 0.000 0.499 33 V N 7.882 127.560 119.914 -0.393 0.000 2.823 33 V HA 0.669 -4.720 4.120 -15.848 0.000 0.312 33 V C -1.994 173.834 176.094 -0.444 0.000 1.072 33 V CA -0.946 61.094 62.300 -0.432 0.000 0.937 33 V CB 2.027 33.565 31.823 -0.476 0.000 1.013 33 V HN 0.646 nan 8.190 nan 0.000 0.430 34 L N 6.483 127.511 121.223 -0.325 0.000 2.265 34 L HA 0.628 -4.541 4.340 -15.848 0.000 0.289 34 L C -1.312 175.361 176.870 -0.328 0.000 1.033 34 L CA -0.009 54.685 54.840 -0.242 0.000 0.814 34 L CB 0.862 42.847 42.059 -0.123 0.000 1.203 34 L HN 0.708 nan 8.230 nan 0.000 0.423 35 Y N 2.877 123.167 120.300 -0.017 0.000 2.361 35 Y HA 0.482 -4.482 4.550 -15.856 0.000 0.332 35 Y C -0.071 175.869 175.900 0.067 0.000 1.101 35 Y CA -0.432 57.679 58.100 0.017 0.000 1.137 35 Y CB 1.466 39.941 38.460 0.024 0.000 1.207 35 Y HN 0.546 nan 8.280 nan 0.000 0.463 36 D N 1.065 121.607 120.400 0.237 0.000 2.440 36 D HA 0.214 -4.655 4.640 -15.848 0.000 0.252 36 D C -0.389 176.042 176.300 0.219 0.000 1.180 36 D CA -0.232 53.925 54.000 0.262 0.000 0.894 36 D CB 0.673 41.568 40.800 0.158 0.000 1.111 36 D HN 0.565 nan 8.370 nan 0.000 0.544 37 S N 2.319 118.136 115.700 0.195 0.000 3.587 37 S HA -0.145 -5.184 4.470 -15.848 0.000 0.337 37 S C 1.223 175.879 174.600 0.094 0.000 1.119 37 S CA 1.372 59.639 58.200 0.111 0.000 0.976 37 S CB -1.395 61.858 63.200 0.087 0.000 0.922 37 S HN 1.153 nan 8.310 nan 0.000 0.503 38 G N 0.287 109.160 108.800 0.122 0.000 2.195 38 G HA2 -0.283 -5.832 3.960 -15.848 0.000 0.224 38 G HA3 -0.283 -5.832 3.960 -15.848 0.000 0.224 38 G C -0.220 174.802 174.900 0.203 0.000 0.990 38 G CA 0.470 45.617 45.100 0.079 0.000 0.639 38 G HN 0.880 nan 8.290 nan 0.000 0.514 39 K N 1.839 122.377 120.400 0.229 0.000 2.240 39 K HA 0.530 -4.659 4.320 -15.848 0.000 0.271 39 K C -2.641 174.050 176.600 0.151 0.000 1.018 39 K CA -2.162 54.232 56.287 0.178 0.000 0.874 39 K CB 2.099 34.659 32.500 0.099 0.000 1.098 39 K HN 0.055 nan 8.250 nan 0.000 0.458 40 P HA -0.010 nan 4.420 nan 0.000 0.275 40 P C 0.649 177.861 177.300 -0.147 0.000 1.276 40 P CA -0.306 62.644 63.100 -0.250 0.000 0.782 40 P CB 1.018 32.550 31.700 -0.280 0.000 0.851 41 V N 0.579 120.416 119.914 -0.128 0.000 3.471 41 V HA 0.369 -5.020 4.120 -15.848 0.000 0.258 41 V C 0.200 176.310 176.094 0.027 0.000 1.192 41 V CA 0.198 62.470 62.300 -0.048 0.000 1.116 41 V CB -0.738 31.057 31.823 -0.047 0.000 0.792 41 V HN 0.474 nan 8.190 nan 0.000 0.459 42 W N -0.761 120.387 121.300 -0.255 0.000 3.248 42 W HA 0.726 -4.129 4.660 -15.857 0.000 0.311 42 W C -1.248 175.088 176.519 -0.306 0.000 1.258 42 W CA 0.066 57.270 57.345 -0.235 0.000 1.191 42 W CB 1.533 30.863 29.460 -0.217 0.000 1.389 42 W HN 0.151 nan 8.180 nan 0.000 0.561 43 A N 1.563 123.554 122.820 -1.383 0.000 2.605 43 A HA 0.464 -4.725 4.320 -15.848 0.000 0.294 43 A C 0.167 176.780 177.584 -1.618 0.000 1.062 43 A CA 0.009 51.294 52.037 -1.254 0.000 0.682 43 A CB 0.978 19.591 19.000 -0.645 0.000 1.278 43 A HN 1.141 nan 8.150 nan 0.000 0.410 44 S N 1.170 116.195 115.700 -1.125 0.000 2.555 44 S HA -0.024 -5.063 4.470 -15.848 0.000 0.230 44 S C 0.629 174.934 174.600 -0.492 0.000 0.978 44 S CA 0.890 58.555 58.200 -0.893 0.000 0.934 44 S CB -0.445 62.055 63.200 -1.166 0.000 0.766 44 S HN 1.064 nan 8.310 nan 0.000 0.533 45 N N 1.118 119.562 118.700 -0.427 0.000 2.741 45 N HA -0.124 -4.893 4.740 -15.848 0.000 0.250 45 N C 0.304 175.726 175.510 -0.146 0.000 1.115 45 N CA 1.449 54.352 53.050 -0.245 0.000 0.724 45 N CB -2.110 36.263 38.487 -0.189 0.000 1.090 45 N HN 0.874 nan 8.380 nan 0.000 0.558 46 T N -3.498 110.961 114.554 -0.159 0.000 3.186 46 T HA 0.318 -4.841 4.350 -15.848 0.000 0.257 46 T C 1.051 175.718 174.700 -0.055 0.000 1.029 46 T CA 0.132 62.187 62.100 -0.077 0.000 0.916 46 T CB 0.392 69.220 68.868 -0.067 0.000 1.041 46 T HN 0.368 nan 8.240 nan 0.000 0.562 47 G N 0.343 109.102 108.800 -0.068 0.000 2.254 47 G HA2 0.396 -5.153 3.960 -15.848 0.000 0.253 47 G HA3 0.396 -5.153 3.960 -15.848 0.000 0.253 47 G C 1.190 176.078 174.900 -0.020 0.000 1.246 47 G CA 0.002 45.079 45.100 -0.039 0.000 0.946 47 G HN 1.165 nan 8.290 nan 0.000 0.474 48 G N 1.414 110.211 108.800 -0.005 0.000 2.176 48 G HA2 -0.280 -5.829 3.960 -15.848 0.000 0.253 48 G HA3 -0.280 -5.830 3.960 -15.848 0.000 0.253 48 G C 1.094 175.998 174.900 0.007 0.000 0.979 48 G CA 0.432 45.533 45.100 0.002 0.000 0.641 48 G HN 0.742 nan 8.290 nan 0.000 0.530 49 L N 0.237 121.465 121.223 0.008 0.000 2.558 49 L HA 0.487 -4.682 4.340 -15.848 0.000 0.225 49 L C 1.454 178.339 176.870 0.026 0.000 1.128 49 L CA 0.807 55.657 54.840 0.017 0.000 0.868 49 L CB 0.047 42.118 42.059 0.020 0.000 1.006 49 L HN 0.552 nan 8.230 nan 0.000 0.454 50 G N -1.612 107.204 108.800 0.027 0.000 2.550 50 G HA2 0.495 -5.054 3.960 -15.848 0.000 0.293 50 G HA3 0.495 -5.054 3.960 -15.848 0.000 0.293 50 G C -1.582 173.340 174.900 0.035 0.000 1.402 50 G CA -0.299 44.822 45.100 0.035 0.000 0.784 50 G HN -0.172 nan 8.290 nan 0.000 0.482 51 S N -1.366 114.359 115.700 0.041 0.000 2.526 51 S HA 0.625 -4.414 4.470 -15.848 0.000 0.293 51 S C 0.705 175.336 174.600 0.051 0.000 1.092 51 S CA 0.514 58.738 58.200 0.041 0.000 0.980 51 S CB 1.587 64.808 63.200 0.035 0.000 1.048 51 S HN 2.377 nan 8.310 nan 0.000 0.483 52 G N 1.159 109.990 108.800 0.052 0.000 2.323 52 G HA2 -0.245 -5.794 3.960 -15.848 0.000 0.292 52 G HA3 -0.245 -5.794 3.960 -15.848 0.000 0.292 52 G C 0.311 175.259 174.900 0.080 0.000 1.040 52 G CA -0.001 45.138 45.100 0.065 0.000 0.942 52 G HN 0.777 nan 8.290 nan 0.000 0.506 53 c N -0.093 118.546 118.600 0.066 0.000 2.656 53 c HA 0.740 -4.199 4.570 -15.848 0.000 0.391 53 c C 1.044 175.154 174.090 0.033 0.000 1.300 53 c CA 0.049 56.414 56.329 0.059 0.000 2.302 53 c CB 0.463 42.994 42.510 0.035 0.000 2.655 53 c HN 0.902 nan 8.230 nan 0.000 0.656 54 R N 1.449 121.944 120.500 -0.009 0.000 2.698 54 R HA 0.758 -4.411 4.340 -15.848 0.000 0.275 54 R C -1.825 174.363 176.300 -0.187 0.000 1.001 54 R CA -0.835 55.167 56.100 -0.164 0.000 0.896 54 R CB 1.002 31.123 30.300 -0.298 0.000 1.218 54 R HN 0.522 nan 8.270 nan 0.000 0.462 55 L N 1.707 122.739 121.223 -0.318 0.000 2.276 55 L HA 0.453 -4.716 4.340 -15.848 0.000 0.286 55 L C -1.162 175.521 176.870 -0.313 0.000 1.024 55 L CA 0.217 54.839 54.840 -0.364 0.000 0.826 55 L CB 1.956 43.617 42.059 -0.665 0.000 1.211 55 L HN 0.798 nan 8.230 nan 0.000 0.422 56 T N 5.889 120.308 114.554 -0.224 0.000 2.794 56 T HA 0.468 -4.691 4.350 -15.848 0.000 0.280 56 T C -0.800 173.702 174.700 -0.330 0.000 0.987 56 T CA -0.283 61.658 62.100 -0.265 0.000 0.993 56 T CB 1.344 70.087 68.868 -0.209 0.000 0.939 56 T HN 0.437 nan 8.240 nan 0.000 0.449 57 L N 5.381 126.447 121.223 -0.261 0.000 2.264 57 L HA 0.380 -4.789 4.340 -15.848 0.000 0.287 57 L C -0.074 176.685 176.870 -0.185 0.000 1.039 57 L CA -0.376 54.356 54.840 -0.180 0.000 0.829 57 L CB -0.075 41.957 42.059 -0.045 0.000 1.211 57 L HN 0.628 nan 8.230 nan 0.000 0.427 58 H N 3.066 122.143 119.070 0.012 0.000 2.603 58 H HA 0.193 -4.756 4.556 -15.842 0.000 0.370 58 H C 0.530 175.878 175.328 0.032 0.000 1.225 58 H CA -0.212 55.849 56.048 0.022 0.000 1.410 58 H CB 0.794 30.557 29.762 0.001 0.000 1.495 58 H HN 0.555 nan 8.280 nan 0.000 0.602 59 N N 1.102 119.922 118.700 0.201 0.000 2.573 59 N HA -0.135 -4.904 4.740 -15.848 0.000 0.187 59 N C 0.852 176.487 175.510 0.209 0.000 1.107 59 N CA 0.490 53.643 53.050 0.171 0.000 0.918 59 N CB -0.013 38.476 38.487 0.003 0.000 0.966 59 N HN 0.564 nan 8.380 nan 0.000 0.448 60 N N -0.689 118.035 118.700 0.040 0.000 2.230 60 N HA 0.097 -4.672 4.740 -15.848 0.000 0.202 60 N C 1.038 176.199 175.510 -0.581 0.000 1.119 60 N CA 0.561 53.560 53.050 -0.084 0.000 0.851 60 N CB 0.175 38.631 38.487 -0.050 0.000 0.990 60 N HN 0.106 nan 8.380 nan 0.000 0.497 61 G N 0.069 108.327 108.800 -0.904 0.000 2.175 61 G HA2 -0.306 -5.855 3.960 -15.848 0.000 0.244 61 G HA3 -0.306 -5.855 3.960 -15.848 0.000 0.244 61 G C -0.226 174.429 174.900 -0.409 0.000 0.982 61 G CA 0.044 44.482 45.100 -1.103 0.000 0.641 61 G HN 0.632 nan 8.290 nan 0.000 0.527 62 N N 0.284 118.858 118.700 -0.210 0.000 2.458 62 N HA 0.515 -4.254 4.740 -15.848 0.000 0.270 62 N C -0.269 175.217 175.510 -0.041 0.000 1.102 62 N CA -0.467 52.526 53.050 -0.095 0.000 0.967 62 N CB 0.912 39.386 38.487 -0.021 0.000 1.078 62 N HN 0.286 nan 8.380 nan 0.000 0.471 63 L N 5.135 126.312 121.223 -0.077 0.000 2.265 63 L HA 0.516 -4.653 4.340 -15.848 0.000 0.289 63 L C -1.197 175.659 176.870 -0.023 0.000 1.033 63 L CA -0.475 54.344 54.840 -0.035 0.000 0.814 63 L CB 0.930 43.025 42.059 0.060 0.000 1.203 63 L HN 0.301 nan 8.230 nan 0.000 0.423 64 V N 6.118 125.992 119.914 -0.067 0.000 2.680 64 V HA 0.498 -4.891 4.120 -15.848 0.000 0.309 64 V C -0.060 175.920 176.094 -0.189 0.000 1.052 64 V CA -0.667 61.540 62.300 -0.156 0.000 0.908 64 V CB 2.028 33.636 31.823 -0.358 0.000 1.001 64 V HN 0.540 nan 8.190 nan 0.000 0.431 65 I N 3.886 124.389 120.570 -0.112 0.000 2.330 65 I HA 0.449 -4.891 4.170 -15.848 0.000 0.289 65 I C -1.216 174.793 176.117 -0.180 0.000 1.001 65 I CA -0.371 60.870 61.300 -0.099 0.000 1.193 65 I CB 1.116 39.122 38.000 0.010 0.000 1.345 65 I HN 0.540 nan 8.210 nan 0.000 0.461 66 Y N 4.154 124.461 120.300 0.012 0.000 2.409 66 Y HA 0.272 -4.691 4.550 -15.856 0.000 0.339 66 Y C 0.357 176.269 175.900 0.020 0.000 1.033 66 Y CA -1.020 57.096 58.100 0.026 0.000 1.094 66 Y CB 1.108 39.582 38.460 0.022 0.000 1.210 66 Y HN 0.581 nan 8.280 nan 0.000 0.456 67 D N -0.117 120.399 120.400 0.193 0.000 2.440 67 D HA 0.022 -4.847 4.640 -15.848 0.000 0.269 67 D C 0.801 177.170 176.300 0.115 0.000 1.249 67 D CA -0.349 53.722 54.000 0.120 0.000 1.055 67 D CB 0.405 41.259 40.800 0.089 0.000 1.104 67 D HN 0.618 nan 8.370 nan 0.000 0.561 68 Q N -1.317 118.532 119.800 0.082 0.000 2.364 68 Q HA -0.026 -5.195 4.340 -15.848 0.000 0.207 68 Q C 0.641 176.675 176.000 0.055 0.000 0.970 68 Q CA 0.696 56.540 55.803 0.067 0.000 0.888 68 Q CB 0.060 28.830 28.738 0.052 0.000 0.951 68 Q HN 0.391 nan 8.270 nan 0.000 0.469 69 S N 0.881 116.617 115.700 0.060 0.000 2.582 69 S HA 0.121 -4.918 4.470 -15.848 0.000 0.234 69 S C -0.222 174.411 174.600 0.055 0.000 0.961 69 S CA -0.274 57.955 58.200 0.048 0.000 0.953 69 S CB 0.311 63.537 63.200 0.044 0.000 0.800 69 S HN 0.420 nan 8.310 nan 0.000 0.471 70 N N 2.201 120.944 118.700 0.072 0.000 2.747 70 N HA -0.147 -4.916 4.740 -15.848 0.000 0.249 70 N C -0.564 175.070 175.510 0.207 0.000 1.107 70 N CA 0.660 53.757 53.050 0.078 0.000 0.707 70 N CB -0.906 37.560 38.487 -0.034 0.000 1.054 70 N HN 0.544 nan 8.380 nan 0.000 0.555 71 R N -0.051 120.572 120.500 0.204 0.000 2.349 71 R HA 0.391 -4.778 4.340 -15.848 0.000 0.299 71 R C 0.142 176.558 176.300 0.193 0.000 1.027 71 R CA -0.707 55.496 56.100 0.172 0.000 0.958 71 R CB 1.234 31.594 30.300 0.100 0.000 1.047 71 R HN -0.131 nan 8.270 nan 0.000 0.468 72 V N 5.682 125.669 119.914 0.122 0.000 2.390 72 V HA -0.044 -5.433 4.120 -15.848 0.000 0.260 72 V C 1.533 177.620 176.094 -0.012 0.000 1.043 72 V CA 0.324 62.600 62.300 -0.040 0.000 1.047 72 V CB 0.053 31.840 31.823 -0.061 0.000 1.066 72 V HN 0.710 nan 8.190 nan 0.000 0.481 73 I N 3.450 124.022 120.570 0.003 0.000 2.584 73 I HA 0.121 -5.218 4.170 -15.848 0.000 0.255 73 I C 0.474 176.688 176.117 0.161 0.000 1.145 73 I CA 0.958 62.299 61.300 0.069 0.000 1.462 73 I CB -0.188 37.854 38.000 0.071 0.000 1.102 73 I HN 0.737 nan 8.210 nan 0.000 0.433 74 W N 1.674 122.901 121.300 -0.123 0.000 3.275 74 W HA 0.461 -4.385 4.660 -15.843 0.000 0.306 74 W C -1.757 174.680 176.519 -0.137 0.000 1.259 74 W CA -0.520 56.769 57.345 -0.095 0.000 1.194 74 W CB 0.755 30.183 29.460 -0.053 0.000 1.375 74 W HN 0.058 nan 8.180 nan 0.000 0.564 75 Q N 1.279 120.632 119.800 -0.745 0.000 2.479 75 Q HA 0.291 -4.878 4.340 -15.848 0.000 0.276 75 Q C -0.391 174.954 176.000 -1.091 0.000 0.989 75 Q CA -0.143 55.212 55.803 -0.746 0.000 0.864 75 Q CB 1.891 30.404 28.738 -0.376 0.000 1.444 75 Q HN 0.535 nan 8.270 nan 0.000 0.388 76 T N -1.466 112.588 114.554 -0.832 0.000 3.067 76 T HA 0.015 -5.144 4.350 -15.848 0.000 0.261 76 T C 0.877 175.375 174.700 -0.337 0.000 1.110 76 T CA 0.727 62.487 62.100 -0.566 0.000 1.113 76 T CB -0.159 68.528 68.868 -0.301 0.000 0.917 76 T HN 0.879 nan 8.240 nan 0.000 0.499 77 K N 1.398 121.621 120.400 -0.295 0.000 3.020 77 K HA -0.176 -5.365 4.320 -15.848 0.000 0.266 77 K C 0.060 176.568 176.600 -0.154 0.000 1.067 77 K CA 1.114 57.282 56.287 -0.198 0.000 0.780 77 K CB -1.985 30.403 32.500 -0.187 0.000 1.220 77 K HN 0.712 nan 8.250 nan 0.000 0.483 78 T N -0.470 113.989 114.554 -0.159 0.000 3.256 78 T HA 0.133 -5.026 4.350 -15.848 0.000 0.237 78 T C 0.060 174.664 174.700 -0.161 0.000 0.908 78 T CA -0.473 61.544 62.100 -0.138 0.000 0.966 78 T CB -0.460 68.328 68.868 -0.133 0.000 1.134 78 T HN 0.334 nan 8.240 nan 0.000 0.573 79 N N 0.692 119.309 118.700 -0.139 0.000 2.434 79 N HA 0.524 -4.246 4.740 -15.848 0.000 0.272 79 N C 0.238 175.687 175.510 -0.101 0.000 1.040 79 N CA -0.637 52.325 53.050 -0.146 0.000 0.956 79 N CB 1.923 40.343 38.487 -0.110 0.000 1.108 79 N HN 0.407 nan 8.380 nan 0.000 0.481 80 G N 1.524 110.268 108.800 -0.094 0.000 3.366 80 G HA2 0.166 -5.383 3.960 -15.848 0.000 0.179 80 G HA3 0.166 -5.383 3.960 -15.848 0.000 0.179 80 G C -0.869 174.060 174.900 0.048 0.000 1.143 80 G CA -0.629 44.468 45.100 -0.006 0.000 0.810 80 G HN 0.646 nan 8.290 nan 0.000 0.697 81 K N 1.251 121.725 120.400 0.125 0.000 2.453 81 K HA 0.112 -5.077 4.320 -15.848 0.000 0.280 81 K C -0.342 176.368 176.600 0.183 0.000 1.045 81 K CA 0.120 56.486 56.287 0.132 0.000 1.059 81 K CB 0.627 33.200 32.500 0.122 0.000 0.901 81 K HN 0.276 nan 8.250 nan 0.000 0.475 82 E N 4.377 124.631 120.200 0.091 0.000 2.161 82 E HA -0.048 -5.207 4.350 -15.848 0.000 0.263 82 E C -0.830 175.786 176.600 0.027 0.000 1.185 82 E CA 0.568 57.005 56.400 0.063 0.000 0.938 82 E CB 0.251 29.957 29.700 0.010 0.000 1.023 82 E HN 0.736 nan 8.360 nan 0.000 0.433 83 D N 2.601 123.025 120.400 0.040 0.000 3.766 83 D HA 0.171 -4.699 4.640 -15.848 0.000 0.154 83 D C -0.878 175.212 176.300 -0.351 0.000 1.496 83 D CA -0.257 53.663 54.000 -0.133 0.000 1.389 83 D CB 0.650 41.377 40.800 -0.121 0.000 1.737 83 D HN 0.468 nan 8.370 nan 0.000 0.404 84 H N -0.754 118.285 119.070 -0.052 0.000 2.954 84 H HA 0.418 -4.536 4.556 -15.850 0.000 0.361 84 H C -1.136 174.094 175.328 -0.164 0.000 1.122 84 H CA -0.218 55.843 56.048 0.022 0.000 1.217 84 H CB 1.081 30.839 29.762 -0.005 0.000 1.776 84 H HN 0.272 nan 8.280 nan 0.000 0.533 85 Y N 0.137 120.543 120.300 0.177 0.000 2.698 85 Y HA 0.562 -4.399 4.550 -15.851 0.000 0.332 85 Y C -0.346 175.632 175.900 0.130 0.000 1.119 85 Y CA -0.942 57.240 58.100 0.137 0.000 1.109 85 Y CB 1.975 40.495 38.460 0.100 0.000 1.308 85 Y HN 0.338 nan 8.280 nan 0.000 0.499 86 V N 2.022 122.125 119.914 0.315 0.000 2.971 86 V HA 0.534 -4.855 4.120 -15.848 0.000 0.309 86 V C -1.835 174.392 176.094 0.222 0.000 1.130 86 V CA -0.943 61.491 62.300 0.224 0.000 0.964 86 V CB 2.212 34.143 31.823 0.179 0.000 1.029 86 V HN 0.683 nan 8.190 nan 0.000 0.427 87 L N 6.502 127.822 121.223 0.162 0.000 2.280 87 L HA 0.749 -4.420 4.340 -15.848 0.000 0.287 87 L C -1.319 175.638 176.870 0.144 0.000 1.023 87 L CA -0.404 54.515 54.840 0.133 0.000 0.819 87 L CB 1.555 43.674 42.059 0.101 0.000 1.212 87 L HN 0.560 nan 8.230 nan 0.000 0.420 88 V N 5.967 125.978 119.914 0.161 0.000 2.409 88 V HA 0.264 -5.125 4.120 -15.848 0.000 0.291 88 V C -0.210 175.947 176.094 0.105 0.000 1.020 88 V CA -0.660 61.735 62.300 0.158 0.000 0.848 88 V CB 1.715 33.682 31.823 0.239 0.000 0.990 88 V HN 0.585 nan 8.190 nan 0.000 0.430 89 L N 6.079 127.355 121.223 0.089 0.000 2.283 89 L HA 0.451 -4.718 4.340 -15.848 0.000 0.287 89 L C 0.161 177.088 176.870 0.095 0.000 1.073 89 L CA 0.562 55.440 54.840 0.063 0.000 0.822 89 L CB 0.578 42.683 42.059 0.077 0.000 1.186 89 L HN 0.712 nan 8.230 nan 0.000 0.436 90 Q N 3.104 122.955 119.800 0.086 0.000 2.221 90 Q HA 0.234 -4.935 4.340 -15.848 0.000 0.242 90 Q C 0.430 176.534 176.000 0.175 0.000 0.940 90 Q CA -0.479 55.391 55.803 0.112 0.000 0.896 90 Q CB 1.319 30.116 28.738 0.097 0.000 1.226 90 Q HN 0.630 nan 8.270 nan 0.000 0.463 91 Q N 0.829 120.727 119.800 0.163 0.000 2.439 91 Q HA -0.163 -5.332 4.340 -15.848 0.000 0.211 91 Q C 0.579 176.747 176.000 0.279 0.000 0.978 91 Q CA 1.076 57.000 55.803 0.202 0.000 0.897 91 Q CB 0.185 28.978 28.738 0.092 0.000 0.956 91 Q HN 0.599 nan 8.270 nan 0.000 0.483 92 D N -0.935 119.572 120.400 0.179 0.000 2.328 92 D HA -0.052 -4.921 4.640 -15.848 0.000 0.221 92 D C 0.475 176.803 176.300 0.046 0.000 1.072 92 D CA -0.094 53.982 54.000 0.127 0.000 0.850 92 D CB 0.012 40.853 40.800 0.068 0.000 0.922 92 D HN 0.085 nan 8.370 nan 0.000 0.516 93 R N -1.458 119.045 120.500 0.006 0.000 3.922 93 R HA -0.205 -5.374 4.340 -15.848 0.000 0.447 93 R C -0.429 175.709 176.300 -0.270 0.000 1.035 93 R CA 0.804 56.659 56.100 -0.408 0.000 1.289 93 R CB -1.847 27.983 30.300 -0.782 0.000 1.906 93 R HN 0.250 nan 8.270 nan 0.000 0.540 94 N N 0.263 118.882 118.700 -0.136 0.000 2.499 94 N HA 0.264 -4.505 4.740 -15.848 0.000 0.281 94 N C -0.876 174.551 175.510 -0.139 0.000 1.098 94 N CA -0.113 52.849 53.050 -0.146 0.000 0.979 94 N CB 1.414 39.847 38.487 -0.089 0.000 1.121 94 N HN 0.045 nan 8.380 nan 0.000 0.466 95 V N 3.789 123.571 119.914 -0.220 0.000 2.350 95 V HA 0.391 -4.998 4.120 -15.848 0.000 0.276 95 V C -0.183 175.804 176.094 -0.177 0.000 1.028 95 V CA -0.620 61.567 62.300 -0.188 0.000 0.860 95 V CB 1.121 32.768 31.823 -0.294 0.000 0.990 95 V HN 0.394 nan 8.190 nan 0.000 0.453 96 V N 6.115 125.962 119.914 -0.111 0.000 2.769 96 V HA 0.556 -4.833 4.120 -15.848 0.000 0.312 96 V C -0.231 175.758 176.094 -0.175 0.000 1.061 96 V CA -0.720 61.448 62.300 -0.220 0.000 0.931 96 V CB 2.452 34.025 31.823 -0.417 0.000 1.010 96 V HN 0.629 nan 8.190 nan 0.000 0.433 97 I N 3.296 123.730 120.570 -0.226 0.000 2.339 97 I HA 0.478 -4.861 4.170 -15.848 0.000 0.290 97 I C -1.148 174.892 176.117 -0.128 0.000 0.994 97 I CA -0.356 60.904 61.300 -0.067 0.000 1.191 97 I CB 1.161 39.147 38.000 -0.024 0.000 1.343 97 I HN 0.549 nan 8.210 nan 0.000 0.458 98 Y N 3.723 124.111 120.300 0.147 0.000 2.509 98 Y HA 0.844 -4.117 4.550 -15.851 0.000 0.341 98 Y C 0.644 176.667 175.900 0.205 0.000 1.038 98 Y CA -0.612 57.575 58.100 0.144 0.000 1.089 98 Y CB 2.392 40.901 38.460 0.081 0.000 1.241 98 Y HN 0.646 nan 8.280 nan 0.000 0.468 99 G N 1.491 110.457 108.800 0.276 0.000 2.339 99 G HA2 0.369 -5.181 3.960 -15.848 0.000 0.302 99 G HA3 0.369 -5.181 3.960 -15.848 0.000 0.302 99 G C -3.238 171.570 174.900 -0.153 0.000 1.425 99 G CA -1.152 43.843 45.100 -0.176 0.000 0.899 99 G HN 0.352 nan 8.290 nan 0.000 0.619 100 P HA 0.480 nan 4.420 nan 0.000 0.312 100 P C 0.403 177.556 177.300 -0.246 0.000 1.307 100 P CA -0.430 62.324 63.100 -0.578 0.000 0.738 100 P CB 0.179 31.680 31.700 -0.331 0.000 1.422 101 V N -1.574 118.247 119.914 -0.155 0.000 2.555 101 V HA 0.118 -5.271 4.120 -15.848 0.000 0.286 101 V C 0.667 176.762 176.094 0.001 0.000 1.044 101 V CA -0.012 62.263 62.300 -0.043 0.000 1.026 101 V CB 0.575 32.395 31.823 -0.006 0.000 0.981 101 V HN 0.245 nan 8.190 nan 0.000 0.480 102 V N 3.412 123.356 119.914 0.051 0.000 3.212 102 V HA 0.357 -5.032 4.120 -15.848 0.000 0.244 102 V C 0.258 176.477 176.094 0.209 0.000 1.151 102 V CA 0.834 63.192 62.300 0.096 0.000 1.119 102 V CB 0.424 32.298 31.823 0.084 0.000 0.838 102 V HN 1.014 nan 8.190 nan 0.000 0.470 103 W N -1.327 119.955 121.300 -0.030 0.000 3.153 103 W HA 0.655 -4.195 4.660 -15.849 0.000 0.316 103 W C -1.529 174.972 176.519 -0.029 0.000 1.255 103 W CA -0.123 57.207 57.345 -0.025 0.000 1.192 103 W CB 1.280 30.725 29.460 -0.025 0.000 1.400 103 W HN -0.027 nan 8.180 nan 0.000 0.568 104 A N 0.899 123.201 122.820 -0.865 0.000 2.612 104 A HA 0.533 -4.656 4.320 -15.848 0.000 0.293 104 A C 0.230 176.976 177.584 -1.396 0.000 1.075 104 A CA 0.043 51.598 52.037 -0.804 0.000 0.680 104 A CB 1.107 19.862 19.000 -0.409 0.000 1.279 104 A HN 0.983 nan 8.150 nan 0.000 0.411 105 T N -2.113 111.917 114.554 -0.874 0.000 3.014 105 T HA 0.390 -4.769 4.350 -15.848 0.000 0.263 105 T C 1.547 176.026 174.700 -0.368 0.000 1.078 105 T CA 1.307 63.033 62.100 -0.624 0.000 1.135 105 T CB -0.065 68.661 68.868 -0.238 0.000 0.895 105 T HN 2.678 nan 8.240 nan 0.000 0.480 106 G N 1.331 109.947 108.800 -0.306 0.000 2.143 106 G HA2 -0.322 -5.871 3.960 -15.848 0.000 0.249 106 G HA3 -0.322 -5.871 3.960 -15.848 0.000 0.249 106 G C 1.004 175.826 174.900 -0.129 0.000 0.981 106 G CA 0.791 45.773 45.100 -0.198 0.000 0.665 106 G HN 1.089 nan 8.290 nan 0.000 0.528 107 S N -0.835 114.793 115.700 -0.119 0.000 2.561 107 S HA 0.505 -4.534 4.470 -15.848 0.000 0.225 107 S C 1.249 175.812 174.600 -0.063 0.000 0.977 107 S CA 1.075 59.232 58.200 -0.073 0.000 0.926 107 S CB 0.677 63.844 63.200 -0.054 0.000 0.769 107 S HN 1.778 nan 8.310 nan 0.000 0.533 108 G N 1.538 110.291 108.800 -0.078 0.000 2.798 108 G HA2 0.649 -4.900 3.960 -15.848 0.000 0.286 108 G HA3 0.649 -4.900 3.960 -15.848 0.000 0.286 108 G C -2.812 172.042 174.900 -0.077 0.000 1.389 108 G CA -1.359 43.702 45.100 -0.065 0.000 0.894 108 G HN 0.232 nan 8.290 nan 0.000 0.488 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 109 P CB 0.000 31.672 31.700 -0.047 0.000 0.726