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 3a0e_1_A DATA FIRST_RESID 1 DATA SEQUENCE VNSLSSPNSL FTGHSLEVGP SYRLIMQGDc NFVLYDSGKP VWASNTGGLG DATA SEQUENCE SGcRLTLHNN GNLVIYDQSN RVIWQTKTNG KEDHYVLVLQ QDRNVVIYGP DATA SEQUENCE VVWATGSGPA 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 0.000 176.143 176.094 0.082 0.000 1.182 1 V CA 0.000 62.341 62.300 0.068 0.000 1.235 1 V CB 0.000 31.863 31.823 0.067 0.000 1.184 2 N N 2.542 121.290 118.700 0.080 0.000 2.291 2 N HA 0.216 4.955 4.740 -0.002 0.000 0.244 2 N C -0.306 175.262 175.510 0.096 0.000 1.216 2 N CA 0.354 53.460 53.050 0.094 0.000 0.879 2 N CB 1.139 39.682 38.487 0.092 0.000 1.167 2 N HN 0.934 nan 8.380 nan 0.000 0.515 3 S N -0.114 115.640 115.700 0.090 0.000 2.588 3 S HA 0.695 5.164 4.470 -0.002 0.000 0.275 3 S C -1.263 173.390 174.600 0.087 0.000 1.130 3 S CA -0.881 57.374 58.200 0.093 0.000 0.855 3 S CB 2.325 65.573 63.200 0.080 0.000 1.116 3 S HN 0.127 nan 8.310 nan 0.000 0.472 4 L N 1.612 122.889 121.223 0.091 0.000 2.441 4 L HA 0.704 5.043 4.340 -0.002 0.000 0.270 4 L C -0.928 175.989 176.870 0.079 0.000 0.973 4 L CA 0.051 54.934 54.840 0.071 0.000 0.842 4 L CB 1.941 44.034 42.059 0.057 0.000 1.239 4 L HN 0.829 nan 8.230 nan 0.000 0.406 5 S N 1.969 117.712 115.700 0.071 0.000 2.508 5 S HA 0.574 5.043 4.470 -0.002 0.000 0.284 5 S C -0.115 174.545 174.600 0.101 0.000 1.192 5 S CA -0.473 57.783 58.200 0.093 0.000 1.070 5 S CB 1.249 64.491 63.200 0.070 0.000 1.004 5 S HN 0.822 nan 8.310 nan 0.000 0.493 6 S N 3.074 118.866 115.700 0.153 0.000 2.573 6 S HA 0.190 4.659 4.470 -0.002 0.000 0.277 6 S C -2.127 172.588 174.600 0.193 0.000 1.346 6 S CA -0.741 57.546 58.200 0.146 0.000 1.034 6 S CB 0.155 63.477 63.200 0.203 0.000 0.879 6 S HN 0.580 nan 8.310 nan 0.000 0.528 7 P HA 0.218 nan 4.420 nan 0.000 0.254 7 P C -0.648 176.632 177.300 -0.034 0.000 1.620 7 P CA -0.459 62.654 63.100 0.021 0.000 1.050 7 P CB -0.130 31.589 31.700 0.032 0.000 1.539 8 N N 0.364 119.062 118.700 -0.003 0.000 2.354 8 N HA 0.172 4.911 4.740 -0.002 0.000 0.246 8 N C 0.263 175.707 175.510 -0.109 0.000 1.285 8 N CA 0.385 53.422 53.050 -0.022 0.000 0.925 8 N CB 0.487 38.986 38.487 0.019 0.000 1.174 8 N HN 0.033 nan 8.380 nan 0.000 0.478 9 S N 0.166 115.755 115.700 -0.184 0.000 2.600 9 S HA 0.481 4.950 4.470 -0.002 0.000 0.300 9 S C -0.768 173.575 174.600 -0.428 0.000 1.087 9 S CA -0.659 57.293 58.200 -0.413 0.000 0.965 9 S CB 1.743 64.466 63.200 -0.795 0.000 1.089 9 S HN 0.374 nan 8.310 nan 0.000 0.496 10 L N 2.858 123.858 121.223 -0.371 0.000 2.276 10 L HA 0.598 4.937 4.340 -0.002 0.000 0.286 10 L C -1.381 175.365 176.870 -0.206 0.000 1.024 10 L CA -0.195 54.554 54.840 -0.151 0.000 0.826 10 L CB -0.395 41.646 42.059 -0.029 0.000 1.211 10 L HN 0.515 nan 8.230 nan 0.000 0.422 11 F N 1.676 121.679 119.950 0.088 0.000 2.375 11 F HA 0.384 4.909 4.527 -0.002 0.000 0.313 11 F C 1.353 177.318 175.800 0.276 0.000 1.176 11 F CA -0.373 57.727 58.000 0.168 0.000 1.142 11 F CB 0.362 39.446 39.000 0.140 0.000 1.275 11 F HN 0.382 nan 8.300 nan 0.000 0.544 12 T N 1.490 116.284 114.554 0.401 0.000 2.849 12 T HA 0.281 4.630 4.350 -0.002 0.000 0.289 12 T C 1.035 175.823 174.700 0.147 0.000 1.010 12 T CA 1.261 63.500 62.100 0.232 0.000 1.161 12 T CB -0.338 68.636 68.868 0.175 0.000 0.989 12 T HN 1.050 nan 8.240 nan 0.000 0.523 13 G N 2.326 111.168 108.800 0.071 0.000 2.205 13 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.261 13 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.261 13 G C 0.107 174.922 174.900 -0.142 0.000 0.980 13 G CA -0.044 45.023 45.100 -0.055 0.000 0.632 13 G HN 0.845 nan 8.290 nan 0.000 0.533 14 H N 0.578 119.730 119.070 0.137 0.000 2.482 14 H HA 0.691 5.246 4.556 -0.002 0.000 0.344 14 H C 0.013 175.429 175.328 0.148 0.000 1.151 14 H CA 0.656 56.786 56.048 0.137 0.000 1.300 14 H CB 1.743 31.603 29.762 0.163 0.000 1.494 14 H HN 0.285 nan 8.280 nan 0.000 0.542 15 S N 1.386 117.239 115.700 0.255 0.000 2.661 15 S HA 0.501 4.970 4.470 -0.002 0.000 0.285 15 S C -0.367 174.348 174.600 0.192 0.000 1.138 15 S CA -0.920 57.409 58.200 0.215 0.000 0.855 15 S CB 1.893 65.194 63.200 0.167 0.000 1.136 15 S HN 0.323 nan 8.310 nan 0.000 0.484 16 L N 1.488 122.819 121.223 0.181 0.000 2.317 16 L HA 0.632 4.971 4.340 -0.002 0.000 0.281 16 L C -0.354 176.599 176.870 0.138 0.000 1.024 16 L CA -0.381 54.550 54.840 0.151 0.000 0.810 16 L CB 1.540 43.691 42.059 0.154 0.000 1.240 16 L HN 0.682 nan 8.230 nan 0.000 0.427 17 E N 2.049 122.322 120.200 0.122 0.000 2.331 17 E HA 0.509 4.858 4.350 -0.002 0.000 0.275 17 E C -1.520 175.144 176.600 0.108 0.000 0.895 17 E CA -0.683 55.790 56.400 0.120 0.000 0.753 17 E CB 3.353 33.113 29.700 0.100 0.000 1.216 17 E HN 0.163 nan 8.360 nan 0.000 0.434 18 V N 2.247 122.235 119.914 0.123 0.000 2.385 18 V HA 0.356 4.475 4.120 -0.002 0.000 0.277 18 V C 0.438 176.524 176.094 -0.014 0.000 1.012 18 V CA -0.714 61.634 62.300 0.081 0.000 0.832 18 V CB 1.348 33.267 31.823 0.161 0.000 1.028 18 V HN 0.821 nan 8.190 nan 0.000 0.436 19 G N 5.273 114.057 108.800 -0.027 0.000 2.647 19 G HA2 0.312 4.271 3.960 -0.002 0.000 0.234 19 G HA3 0.312 4.271 3.960 -0.002 0.000 0.234 19 G C -0.863 173.942 174.900 -0.158 0.000 1.252 19 G CA -0.319 44.741 45.100 -0.067 0.000 0.846 19 G HN 0.609 nan 8.290 nan 0.000 0.589 20 P HA 0.213 nan 4.420 nan 0.000 0.274 20 P C 0.612 177.863 177.300 -0.082 0.000 1.352 20 P CA -0.020 63.024 63.100 -0.093 0.000 0.947 20 P CB 1.169 32.826 31.700 -0.071 0.000 1.437 21 S N -1.620 113.985 115.700 -0.158 0.000 2.604 21 S HA 0.206 4.675 4.470 -0.002 0.000 0.235 21 S C 0.270 174.985 174.600 0.192 0.000 1.043 21 S CA -0.293 57.889 58.200 -0.030 0.000 0.997 21 S CB -0.086 63.090 63.200 -0.041 0.000 0.956 21 S HN 0.190 nan 8.310 nan 0.000 0.535 22 Y N 2.128 122.454 120.300 0.044 0.000 2.327 22 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 22 Y C 0.505 176.444 175.900 0.064 0.000 1.035 22 Y CA -0.913 57.218 58.100 0.052 0.000 1.165 22 Y CB 0.719 39.200 38.460 0.035 0.000 1.181 22 Y HN -0.066 nan 8.280 nan 0.000 0.494 23 R N 3.998 124.649 120.500 0.252 0.000 2.510 23 R HA 0.371 4.710 4.340 -0.002 0.000 0.294 23 R C -2.273 174.127 176.300 0.165 0.000 1.056 23 R CA -0.943 55.274 56.100 0.195 0.000 0.918 23 R CB 1.185 31.598 30.300 0.187 0.000 1.187 23 R HN 0.661 nan 8.270 nan 0.000 0.437 24 L N 6.939 128.229 121.223 0.112 0.000 2.277 24 L HA 0.528 4.867 4.340 -0.002 0.000 0.284 24 L C -1.074 175.876 176.870 0.132 0.000 1.028 24 L CA -0.333 54.517 54.840 0.016 0.000 0.835 24 L CB 1.132 43.176 42.059 -0.025 0.000 1.215 24 L HN 0.674 nan 8.230 nan 0.000 0.425 25 I N 4.855 125.510 120.570 0.142 0.000 2.509 25 I HA 0.421 4.590 4.170 -0.002 0.000 0.293 25 I C -0.681 175.635 176.117 0.333 0.000 1.020 25 I CA -1.033 60.414 61.300 0.244 0.000 1.088 25 I CB 1.993 40.122 38.000 0.215 0.000 1.267 25 I HN 0.771 nan 8.210 nan 0.000 0.430 26 M N 7.405 127.211 119.600 0.343 0.000 2.319 26 M HA 0.304 4.783 4.480 -0.002 0.000 0.343 26 M C -0.611 175.798 176.300 0.182 0.000 1.364 26 M CA 0.280 55.751 55.300 0.285 0.000 1.292 26 M CB 0.099 32.800 32.600 0.167 0.000 1.432 26 M HN 0.508 nan 8.290 nan 0.000 0.448 27 Q N 2.339 122.233 119.800 0.157 0.000 2.417 27 Q HA 0.307 4.646 4.340 -0.002 0.000 0.241 27 Q C 1.194 177.242 176.000 0.080 0.000 1.008 27 Q CA 0.261 56.129 55.803 0.107 0.000 0.901 27 Q CB 0.620 29.419 28.738 0.101 0.000 1.259 27 Q HN 0.971 nan 8.270 nan 0.000 0.489 28 G N 1.145 109.981 108.800 0.060 0.000 2.559 28 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.216 28 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.216 28 G C 0.534 175.461 174.900 0.045 0.000 1.126 28 G CA 0.768 45.899 45.100 0.051 0.000 0.778 28 G HN 0.780 nan 8.290 nan 0.000 0.543 29 D N -1.726 118.698 120.400 0.040 0.000 2.388 29 D HA 0.070 4.709 4.640 -0.002 0.000 0.221 29 D C 1.031 177.346 176.300 0.025 0.000 1.133 29 D CA -0.418 53.599 54.000 0.029 0.000 0.831 29 D CB -0.678 40.134 40.800 0.021 0.000 0.962 29 D HN 0.074 nan 8.370 nan 0.000 0.502 30 c N -0.398 118.223 118.600 0.035 0.000 4.933 30 c HA -0.214 4.355 4.570 -0.002 0.000 0.249 30 c C 0.307 174.397 174.090 0.001 0.000 1.406 30 c CA 0.324 56.669 56.329 0.027 0.000 1.505 30 c CB -2.676 39.849 42.510 0.025 0.000 1.870 30 c HN 0.617 nan 8.230 nan 0.000 0.651 31 N N 0.220 118.919 118.700 -0.001 0.000 2.518 31 N HA 0.520 5.259 4.740 -0.002 0.000 0.283 31 N C -0.866 174.660 175.510 0.027 0.000 1.119 31 N CA -0.107 52.914 53.050 -0.048 0.000 0.983 31 N CB 0.498 38.943 38.487 -0.070 0.000 1.139 31 N HN 0.332 nan 8.380 nan 0.000 0.465 32 F N 4.715 124.512 119.950 -0.255 0.000 2.332 32 F HA 0.462 4.988 4.527 -0.002 0.000 0.368 32 F C -1.053 174.628 175.800 -0.199 0.000 1.110 32 F CA -0.832 57.055 58.000 -0.188 0.000 1.087 32 F CB 0.260 39.101 39.000 -0.265 0.000 1.235 32 F HN 0.089 nan 8.300 nan 0.000 0.470 33 V N 6.885 126.604 119.914 -0.324 0.000 2.735 33 V HA 0.436 4.555 4.120 -0.002 0.000 0.310 33 V C -0.980 174.840 176.094 -0.457 0.000 1.061 33 V CA -1.006 61.010 62.300 -0.473 0.000 0.913 33 V CB 1.887 33.380 31.823 -0.549 0.000 1.005 33 V HN 0.594 nan 8.190 nan 0.000 0.428 34 L N 4.637 125.621 121.223 -0.398 0.000 2.265 34 L HA 0.611 4.950 4.340 -0.002 0.000 0.289 34 L C -1.275 175.395 176.870 -0.333 0.000 1.033 34 L CA -0.005 54.684 54.840 -0.252 0.000 0.814 34 L CB 0.556 42.542 42.059 -0.122 0.000 1.203 34 L HN 0.552 nan 8.230 nan 0.000 0.423 35 Y N 2.980 123.268 120.300 -0.020 0.000 2.360 35 Y HA 0.459 5.009 4.550 -0.000 0.000 0.337 35 Y C -0.140 175.792 175.900 0.054 0.000 1.039 35 Y CA -0.563 57.542 58.100 0.008 0.000 1.109 35 Y CB 1.518 39.988 38.460 0.016 0.000 1.201 35 Y HN 0.538 nan 8.280 nan 0.000 0.458 36 D N 1.586 122.112 120.400 0.210 0.000 2.461 36 D HA 0.218 4.857 4.640 -0.002 0.000 0.240 36 D C -0.392 176.029 176.300 0.202 0.000 1.094 36 D CA -0.208 53.933 54.000 0.235 0.000 0.868 36 D CB 0.689 41.576 40.800 0.145 0.000 1.062 36 D HN 0.597 nan 8.370 nan 0.000 0.530 37 S N 2.509 118.321 115.700 0.187 0.000 3.682 37 S HA -0.129 4.340 4.470 -0.002 0.000 0.354 37 S C 1.249 175.903 174.600 0.089 0.000 1.034 37 S CA 1.107 59.372 58.200 0.109 0.000 1.084 37 S CB -1.517 61.736 63.200 0.087 0.000 0.903 37 S HN 1.116 nan 8.310 nan 0.000 0.470 38 G N 0.144 109.006 108.800 0.103 0.000 2.225 38 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.254 38 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.254 38 G C -0.111 174.895 174.900 0.178 0.000 0.988 38 G CA 0.742 45.870 45.100 0.048 0.000 0.625 38 G HN 0.838 nan 8.290 nan 0.000 0.527 39 K N 2.123 122.651 120.400 0.213 0.000 2.211 39 K HA 0.517 4.836 4.320 -0.002 0.000 0.275 39 K C -2.390 174.326 176.600 0.193 0.000 1.024 39 K CA -2.219 54.184 56.287 0.192 0.000 0.887 39 K CB 1.765 34.325 32.500 0.099 0.000 1.084 39 K HN 0.067 nan 8.250 nan 0.000 0.463 40 P HA -0.010 nan 4.420 nan 0.000 0.276 40 P C 0.298 177.513 177.300 -0.141 0.000 1.253 40 P CA -0.218 62.743 63.100 -0.230 0.000 0.766 40 P CB 1.114 32.641 31.700 -0.288 0.000 0.845 41 V N 0.022 119.851 119.914 -0.141 0.000 3.556 41 V HA 0.477 4.596 4.120 -0.002 0.000 0.287 41 V C -0.078 176.022 176.094 0.010 0.000 1.422 41 V CA -0.144 62.121 62.300 -0.058 0.000 1.038 41 V CB -0.640 31.159 31.823 -0.040 0.000 0.850 41 V HN 0.550 nan 8.190 nan 0.000 0.437 42 W N -0.432 120.712 121.300 -0.260 0.000 3.464 42 W HA 0.722 5.380 4.660 -0.003 0.000 0.292 42 W C -1.271 175.049 176.519 -0.332 0.000 1.262 42 W CA 0.206 57.403 57.345 -0.247 0.000 1.202 42 W CB 1.274 30.596 29.460 -0.229 0.000 1.334 42 W HN 0.193 nan 8.180 nan 0.000 0.561 43 A N 1.671 123.511 122.820 -1.634 0.000 2.601 43 A HA 0.508 4.827 4.320 -0.002 0.000 0.291 43 A C 0.173 176.687 177.584 -1.783 0.000 1.075 43 A CA -0.021 51.121 52.037 -1.491 0.000 0.671 43 A CB 0.901 19.451 19.000 -0.751 0.000 1.277 43 A HN 1.149 nan 8.150 nan 0.000 0.417 44 S N 0.119 115.062 115.700 -1.263 0.000 2.527 44 S HA 0.037 4.506 4.470 -0.002 0.000 0.222 44 S C 0.488 174.709 174.600 -0.631 0.000 0.985 44 S CA 0.881 58.399 58.200 -1.138 0.000 0.921 44 S CB -0.793 61.487 63.200 -1.533 0.000 0.772 44 S HN 1.119 nan 8.310 nan 0.000 0.529 45 N N 1.060 119.456 118.700 -0.507 0.000 2.756 45 N HA -0.130 4.609 4.740 -0.002 0.000 0.248 45 N C -0.093 175.306 175.510 -0.185 0.000 1.062 45 N CA 0.749 53.625 53.050 -0.290 0.000 0.696 45 N CB -1.734 36.622 38.487 -0.219 0.000 0.946 45 N HN 0.743 nan 8.380 nan 0.000 0.548 46 T N -3.612 110.825 114.554 -0.196 0.000 3.182 46 T HA 0.342 4.691 4.350 -0.002 0.000 0.277 46 T C 0.992 175.654 174.700 -0.064 0.000 1.013 46 T CA -0.011 62.028 62.100 -0.101 0.000 0.900 46 T CB 0.589 69.397 68.868 -0.100 0.000 1.098 46 T HN 0.392 nan 8.240 nan 0.000 0.543 47 G N 0.094 108.850 108.800 -0.073 0.000 2.432 47 G HA2 0.411 4.370 3.960 -0.002 0.000 0.239 47 G HA3 0.411 4.370 3.960 -0.002 0.000 0.239 47 G C 1.223 176.111 174.900 -0.020 0.000 1.291 47 G CA 0.050 45.127 45.100 -0.038 0.000 0.863 47 G HN 1.149 nan 8.290 nan 0.000 0.560 48 G N 0.652 109.450 108.800 -0.004 0.000 2.212 48 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.266 48 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.266 48 G C 1.040 175.944 174.900 0.008 0.000 0.978 48 G CA 0.606 45.707 45.100 0.002 0.000 0.632 48 G HN 0.808 nan 8.290 nan 0.000 0.537 49 L N 0.629 121.858 121.223 0.009 0.000 2.627 49 L HA 0.524 4.863 4.340 -0.002 0.000 0.232 49 L C 1.362 178.249 176.870 0.029 0.000 1.150 49 L CA 0.478 55.329 54.840 0.019 0.000 0.917 49 L CB -0.429 41.643 42.059 0.021 0.000 1.104 49 L HN 0.734 nan 8.230 nan 0.000 0.445 50 G N -0.723 108.094 108.800 0.029 0.000 2.324 50 G HA2 0.329 4.288 3.960 -0.002 0.000 0.293 50 G HA3 0.329 4.288 3.960 -0.002 0.000 0.293 50 G C -1.457 173.467 174.900 0.040 0.000 1.297 50 G CA 0.007 45.130 45.100 0.039 0.000 0.853 50 G HN 0.037 nan 8.290 nan 0.000 0.535 51 S N -2.191 113.538 115.700 0.049 0.000 2.596 51 S HA 0.705 5.174 4.470 -0.002 0.000 0.270 51 S C 0.781 175.421 174.600 0.067 0.000 1.155 51 S CA 0.426 58.657 58.200 0.051 0.000 0.827 51 S CB 1.434 64.659 63.200 0.042 0.000 1.130 51 S HN 2.823 nan 8.310 nan 0.000 0.467 52 G N -0.022 108.823 108.800 0.075 0.000 2.283 52 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.280 52 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.280 52 G C 0.378 175.351 174.900 0.121 0.000 1.029 52 G CA 0.101 45.260 45.100 0.099 0.000 0.840 52 G HN 1.071 nan 8.290 nan 0.000 0.505 53 c N -0.132 118.533 118.600 0.107 0.000 2.595 53 c HA 0.802 5.371 4.570 -0.002 0.000 0.384 53 c C 0.963 175.114 174.090 0.102 0.000 1.289 53 c CA -0.188 56.203 56.329 0.104 0.000 2.372 53 c CB 0.739 43.291 42.510 0.071 0.000 2.593 53 c HN 0.895 nan 8.230 nan 0.000 0.639 54 R N 1.116 121.658 120.500 0.070 0.000 2.771 54 R HA 0.812 5.151 4.340 -0.002 0.000 0.274 54 R C -1.789 174.449 176.300 -0.103 0.000 0.987 54 R CA -0.801 55.272 56.100 -0.044 0.000 0.908 54 R CB 1.052 31.268 30.300 -0.140 0.000 1.213 54 R HN 0.537 nan 8.270 nan 0.000 0.468 55 L N 1.240 122.328 121.223 -0.226 0.000 2.296 55 L HA 0.536 4.875 4.340 -0.002 0.000 0.286 55 L C -1.244 175.477 176.870 -0.248 0.000 1.023 55 L CA 0.273 54.938 54.840 -0.293 0.000 0.812 55 L CB 2.211 43.962 42.059 -0.514 0.000 1.223 55 L HN 0.829 nan 8.230 nan 0.000 0.421 56 T N 5.920 120.369 114.554 -0.175 0.000 2.848 56 T HA 0.482 4.831 4.350 -0.002 0.000 0.285 56 T C -1.116 173.466 174.700 -0.196 0.000 0.995 56 T CA -0.320 61.670 62.100 -0.184 0.000 0.970 56 T CB 1.412 70.221 68.868 -0.099 0.000 0.976 56 T HN 0.488 nan 8.240 nan 0.000 0.441 57 L N 4.784 125.900 121.223 -0.178 0.000 2.272 57 L HA 0.429 4.768 4.340 -0.002 0.000 0.289 57 L C -0.149 176.632 176.870 -0.148 0.000 1.032 57 L CA -0.247 54.541 54.840 -0.086 0.000 0.810 57 L CB 0.241 42.301 42.059 0.002 0.000 1.205 57 L HN 0.648 nan 8.230 nan 0.000 0.422 58 H N 3.388 122.452 119.070 -0.010 0.000 2.505 58 H HA 0.221 4.776 4.556 -0.002 0.000 0.355 58 H C 0.259 175.586 175.328 -0.002 0.000 1.179 58 H CA -0.457 55.587 56.048 -0.005 0.000 1.343 58 H CB 1.038 30.783 29.762 -0.029 0.000 1.501 58 H HN 0.570 nan 8.280 nan 0.000 0.569 59 N N 1.271 120.049 118.700 0.130 0.000 2.609 59 N HA -0.126 4.613 4.740 -0.002 0.000 0.190 59 N C 0.834 176.441 175.510 0.161 0.000 1.157 59 N CA 0.421 53.528 53.050 0.094 0.000 0.918 59 N CB -0.001 38.432 38.487 -0.090 0.000 0.978 59 N HN 0.577 nan 8.380 nan 0.000 0.448 60 N N -1.175 117.528 118.700 0.004 0.000 2.187 60 N HA 0.098 4.837 4.740 -0.002 0.000 0.212 60 N C 0.988 176.107 175.510 -0.651 0.000 1.152 60 N CA 0.570 53.549 53.050 -0.118 0.000 0.872 60 N CB 0.385 38.827 38.487 -0.076 0.000 1.025 60 N HN 0.071 nan 8.380 nan 0.000 0.514 61 G N 0.385 108.624 108.800 -0.935 0.000 2.176 61 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.232 61 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.232 61 G C -0.243 174.419 174.900 -0.396 0.000 0.986 61 G CA 0.033 44.480 45.100 -1.088 0.000 0.643 61 G HN 0.618 nan 8.290 nan 0.000 0.522 62 N N 0.242 118.811 118.700 -0.217 0.000 2.488 62 N HA 0.547 5.286 4.740 -0.002 0.000 0.274 62 N C -0.280 175.246 175.510 0.027 0.000 1.111 62 N CA -0.431 52.548 53.050 -0.118 0.000 0.974 62 N CB 0.967 39.359 38.487 -0.158 0.000 1.089 62 N HN 0.329 nan 8.380 nan 0.000 0.465 63 L N 4.606 125.813 121.223 -0.026 0.000 2.282 63 L HA 0.615 4.954 4.340 -0.002 0.000 0.288 63 L C -1.202 175.664 176.870 -0.006 0.000 1.033 63 L CA -0.472 54.385 54.840 0.029 0.000 0.807 63 L CB 1.202 43.308 42.059 0.078 0.000 1.209 63 L HN 0.328 nan 8.230 nan 0.000 0.423 64 V N 5.623 125.534 119.914 -0.004 0.000 3.007 64 V HA 0.525 4.644 4.120 -0.002 0.000 0.311 64 V C -0.384 175.573 176.094 -0.228 0.000 1.120 64 V CA -0.665 61.545 62.300 -0.149 0.000 0.980 64 V CB 2.207 33.818 31.823 -0.355 0.000 1.033 64 V HN 0.565 nan 8.190 nan 0.000 0.429 65 I N 2.762 123.225 120.570 -0.178 0.000 2.389 65 I HA 0.481 4.650 4.170 -0.002 0.000 0.288 65 I C -1.346 174.614 176.117 -0.262 0.000 0.999 65 I CA -0.484 60.721 61.300 -0.158 0.000 1.129 65 I CB 1.464 39.471 38.000 0.012 0.000 1.288 65 I HN 0.524 nan 8.210 nan 0.000 0.444 66 Y N 3.807 124.131 120.300 0.040 0.000 2.387 66 Y HA 0.305 4.854 4.550 -0.002 0.000 0.336 66 Y C 0.314 176.239 175.900 0.041 0.000 1.067 66 Y CA -1.019 57.108 58.100 0.045 0.000 1.114 66 Y CB 1.033 39.515 38.460 0.036 0.000 1.208 66 Y HN 0.578 nan 8.280 nan 0.000 0.458 67 D N -0.441 120.082 120.400 0.205 0.000 2.511 67 D HA 0.076 4.715 4.640 -0.002 0.000 0.276 67 D C 0.986 177.363 176.300 0.129 0.000 1.220 67 D CA -0.523 53.557 54.000 0.133 0.000 1.077 67 D CB 0.360 41.219 40.800 0.098 0.000 1.126 67 D HN 0.603 nan 8.370 nan 0.000 0.583 68 Q N -0.767 119.091 119.800 0.096 0.000 2.181 68 Q HA -0.128 4.211 4.340 -0.002 0.000 0.205 68 Q C 1.210 177.252 176.000 0.070 0.000 0.980 68 Q CA 1.367 57.219 55.803 0.082 0.000 0.862 68 Q CB -0.115 28.663 28.738 0.065 0.000 0.905 68 Q HN 0.451 nan 8.270 nan 0.000 0.429 69 S N 1.054 116.795 115.700 0.068 0.000 2.660 69 S HA -0.008 4.461 4.470 -0.002 0.000 0.223 69 S C 0.280 174.914 174.600 0.057 0.000 0.963 69 S CA 0.537 58.770 58.200 0.055 0.000 0.932 69 S CB -0.237 62.993 63.200 0.051 0.000 0.775 69 S HN 0.603 nan 8.310 nan 0.000 0.531 70 N N 1.353 120.097 118.700 0.074 0.000 2.747 70 N HA -0.166 4.573 4.740 -0.002 0.000 0.249 70 N C -0.500 175.076 175.510 0.110 0.000 1.107 70 N CA 0.490 53.569 53.050 0.048 0.000 0.707 70 N CB -0.634 37.838 38.487 -0.025 0.000 1.054 70 N HN 0.174 nan 8.380 nan 0.000 0.555 71 R N -0.357 120.252 120.500 0.181 0.000 2.787 71 R HA 0.547 4.886 4.340 -0.002 0.000 0.271 71 R C -0.432 176.030 176.300 0.271 0.000 0.993 71 R CA -0.824 55.394 56.100 0.196 0.000 0.993 71 R CB 1.415 31.782 30.300 0.111 0.000 1.155 71 R HN 0.007 nan 8.270 nan 0.000 0.486 72 V N 4.870 124.908 119.914 0.207 0.000 2.508 72 V HA 0.092 4.211 4.120 -0.002 0.000 0.281 72 V C 1.445 177.566 176.094 0.045 0.000 1.041 72 V CA 0.221 62.561 62.300 0.067 0.000 1.016 72 V CB 0.772 32.604 31.823 0.015 0.000 0.984 72 V HN 0.751 nan 8.190 nan 0.000 0.478 73 I N 0.865 121.461 120.570 0.043 0.000 4.227 73 I HA 0.535 4.704 4.170 -0.002 0.000 0.334 73 I C 0.027 176.253 176.117 0.181 0.000 1.341 73 I CA -0.110 61.244 61.300 0.090 0.000 1.123 73 I CB 0.491 38.545 38.000 0.089 0.000 1.097 73 I HN 0.581 nan 8.210 nan 0.000 0.399 74 W N 2.607 123.851 121.300 -0.092 0.000 3.645 74 W HA 0.499 5.159 4.660 -0.001 0.000 0.285 74 W C -2.198 174.258 176.519 -0.105 0.000 1.266 74 W CA -0.338 56.964 57.345 -0.072 0.000 1.212 74 W CB 0.879 30.313 29.460 -0.043 0.000 1.306 74 W HN 0.296 nan 8.180 nan 0.000 0.552 75 Q N 1.415 120.711 119.800 -0.840 0.000 2.578 75 Q HA 0.365 4.704 4.340 -0.002 0.000 0.284 75 Q C -0.394 174.990 176.000 -1.028 0.000 0.960 75 Q CA -0.192 55.134 55.803 -0.794 0.000 0.809 75 Q CB 1.956 30.461 28.738 -0.389 0.000 1.462 75 Q HN 0.485 nan 8.270 nan 0.000 0.392 76 T N -2.022 112.101 114.554 -0.720 0.000 3.067 76 T HA 0.135 4.484 4.350 -0.002 0.000 0.257 76 T C 0.227 174.744 174.700 -0.306 0.000 1.105 76 T CA 0.487 62.298 62.100 -0.482 0.000 1.104 76 T CB -0.300 68.408 68.868 -0.266 0.000 0.925 76 T HN 0.764 nan 8.240 nan 0.000 0.498 77 K N 1.875 122.106 120.400 -0.282 0.000 3.096 77 K HA -0.123 4.196 4.320 -0.002 0.000 0.266 77 K C -0.476 176.024 176.600 -0.166 0.000 1.043 77 K CA 0.868 57.032 56.287 -0.205 0.000 0.758 77 K CB -2.508 29.882 32.500 -0.184 0.000 1.260 77 K HN 0.751 nan 8.250 nan 0.000 0.481 78 T N -1.127 113.324 114.554 -0.172 0.000 3.355 78 T HA 0.231 4.580 4.350 -0.002 0.000 0.376 78 T C -0.095 174.498 174.700 -0.179 0.000 1.683 78 T CA -0.927 61.079 62.100 -0.156 0.000 1.269 78 T CB 0.182 68.957 68.868 -0.155 0.000 1.158 78 T HN 0.059 nan 8.240 nan 0.000 0.703 79 N N 2.291 120.903 118.700 -0.147 0.000 2.469 79 N HA 0.398 5.137 4.740 -0.002 0.000 0.239 79 N C 0.496 175.944 175.510 -0.103 0.000 1.053 79 N CA -0.149 52.818 53.050 -0.139 0.000 0.937 79 N CB 1.720 40.136 38.487 -0.117 0.000 1.163 79 N HN 0.783 nan 8.380 nan 0.000 0.509 80 G N 0.751 109.482 108.800 -0.115 0.000 3.122 80 G HA2 0.166 4.125 3.960 -0.002 0.000 0.180 80 G HA3 0.166 4.125 3.960 -0.002 0.000 0.180 80 G C -0.295 174.624 174.900 0.032 0.000 1.279 80 G CA -0.329 44.754 45.100 -0.027 0.000 0.987 80 G HN 0.295 nan 8.290 nan 0.000 0.589 81 K N 0.743 121.213 120.400 0.116 0.000 2.382 81 K HA 0.083 4.402 4.320 -0.002 0.000 0.275 81 K C -0.522 176.178 176.600 0.167 0.000 1.009 81 K CA -0.070 56.288 56.287 0.119 0.000 0.970 81 K CB 1.036 33.603 32.500 0.112 0.000 0.934 81 K HN 0.338 nan 8.250 nan 0.000 0.479 82 E N 3.244 123.499 120.200 0.091 0.000 2.265 82 E HA 0.015 4.364 4.350 -0.002 0.000 0.272 82 E C -0.525 176.107 176.600 0.054 0.000 1.067 82 E CA 0.565 57.007 56.400 0.070 0.000 0.900 82 E CB 0.388 30.101 29.700 0.022 0.000 1.017 82 E HN 0.672 nan 8.360 nan 0.000 0.431 83 D N 2.683 123.108 120.400 0.042 0.000 4.991 83 D HA 0.104 4.743 4.640 -0.002 0.000 0.326 83 D C -1.015 175.113 176.300 -0.286 0.000 1.824 83 D CA -0.377 53.579 54.000 -0.074 0.000 0.989 83 D CB 0.319 41.069 40.800 -0.084 0.000 1.588 83 D HN 0.530 nan 8.370 nan 0.000 0.697 84 H N -1.372 117.636 119.070 -0.104 0.000 2.894 84 H HA 0.581 5.136 4.556 -0.002 0.000 0.367 84 H C -1.257 173.922 175.328 -0.248 0.000 1.144 84 H CA -0.352 55.684 56.048 -0.019 0.000 1.180 84 H CB 1.564 31.312 29.762 -0.024 0.000 1.758 84 H HN 0.155 nan 8.280 nan 0.000 0.541 85 Y N 0.062 120.457 120.300 0.159 0.000 2.669 85 Y HA 0.633 5.182 4.550 -0.002 0.000 0.335 85 Y C -0.906 175.069 175.900 0.126 0.000 1.116 85 Y CA -1.042 57.135 58.100 0.128 0.000 1.081 85 Y CB 1.904 40.418 38.460 0.091 0.000 1.297 85 Y HN 0.427 nan 8.280 nan 0.000 0.484 86 V N 2.165 122.259 119.914 0.300 0.000 2.971 86 V HA 0.647 4.766 4.120 -0.002 0.000 0.309 86 V C -1.960 174.271 176.094 0.227 0.000 1.130 86 V CA -0.826 61.605 62.300 0.218 0.000 0.964 86 V CB 2.203 34.126 31.823 0.168 0.000 1.029 86 V HN 0.629 nan 8.190 nan 0.000 0.427 87 L N 6.752 128.077 121.223 0.171 0.000 2.296 87 L HA 0.845 5.184 4.340 -0.002 0.000 0.286 87 L C -1.063 175.901 176.870 0.156 0.000 1.023 87 L CA 0.079 55.010 54.840 0.151 0.000 0.812 87 L CB 1.696 43.828 42.059 0.121 0.000 1.223 87 L HN 0.490 nan 8.230 nan 0.000 0.421 88 V N 5.762 125.776 119.914 0.167 0.000 2.638 88 V HA 0.392 4.511 4.120 -0.002 0.000 0.306 88 V C -0.710 175.448 176.094 0.107 0.000 1.052 88 V CA -0.689 61.703 62.300 0.153 0.000 0.885 88 V CB 1.754 33.697 31.823 0.201 0.000 0.999 88 V HN 0.687 nan 8.190 nan 0.000 0.424 89 L N 5.372 126.650 121.223 0.091 0.000 2.261 89 L HA 0.496 4.835 4.340 -0.002 0.000 0.289 89 L C 0.165 177.090 176.870 0.093 0.000 1.059 89 L CA 0.558 55.434 54.840 0.061 0.000 0.816 89 L CB 0.681 42.786 42.059 0.076 0.000 1.191 89 L HN 0.731 nan 8.230 nan 0.000 0.431 90 Q N 2.831 122.679 119.800 0.081 0.000 2.256 90 Q HA 0.199 4.538 4.340 -0.002 0.000 0.232 90 Q C 0.638 176.738 176.000 0.165 0.000 0.965 90 Q CA -0.574 55.294 55.803 0.108 0.000 0.908 90 Q CB 1.012 29.808 28.738 0.097 0.000 1.209 90 Q HN 0.659 nan 8.270 nan 0.000 0.489 91 Q N 1.130 121.023 119.800 0.154 0.000 2.291 91 Q HA -0.171 4.168 4.340 -0.002 0.000 0.206 91 Q C 0.478 176.633 176.000 0.258 0.000 0.976 91 Q CA 1.336 57.253 55.803 0.191 0.000 0.875 91 Q CB -0.244 28.549 28.738 0.091 0.000 0.927 91 Q HN 0.712 nan 8.270 nan 0.000 0.450 92 D N 0.139 120.639 120.400 0.167 0.000 2.319 92 D HA 0.017 4.656 4.640 -0.002 0.000 0.230 92 D C 0.749 177.091 176.300 0.069 0.000 1.094 92 D CA -0.079 53.999 54.000 0.130 0.000 0.856 92 D CB -0.112 40.730 40.800 0.071 0.000 0.915 92 D HN 0.292 nan 8.370 nan 0.000 0.517 93 R N -1.613 118.907 120.500 0.034 0.000 3.840 93 R HA -0.194 4.145 4.340 -0.002 0.000 0.464 93 R C -0.312 175.840 176.300 -0.246 0.000 0.986 93 R CA 0.753 56.642 56.100 -0.352 0.000 1.305 93 R CB -1.750 28.197 30.300 -0.589 0.000 1.950 93 R HN 0.245 nan 8.270 nan 0.000 0.526 94 N N 0.202 118.829 118.700 -0.121 0.000 2.513 94 N HA 0.287 5.026 4.740 -0.002 0.000 0.274 94 N C -0.902 174.524 175.510 -0.140 0.000 1.189 94 N CA 0.025 52.993 53.050 -0.137 0.000 0.975 94 N CB 1.293 39.734 38.487 -0.076 0.000 1.157 94 N HN 0.050 nan 8.380 nan 0.000 0.465 95 V N 2.832 122.611 119.914 -0.225 0.000 2.378 95 V HA 0.464 4.583 4.120 -0.002 0.000 0.288 95 V C -0.400 175.581 176.094 -0.188 0.000 1.016 95 V CA -0.633 61.541 62.300 -0.210 0.000 0.840 95 V CB 1.366 32.964 31.823 -0.375 0.000 0.994 95 V HN 0.383 nan 8.190 nan 0.000 0.431 96 V N 5.931 125.789 119.914 -0.094 0.000 2.876 96 V HA 0.550 4.669 4.120 -0.002 0.000 0.312 96 V C -0.415 175.602 176.094 -0.129 0.000 1.085 96 V CA -0.657 61.531 62.300 -0.186 0.000 0.945 96 V CB 2.509 34.127 31.823 -0.341 0.000 1.017 96 V HN 0.658 nan 8.190 nan 0.000 0.428 97 I N 3.621 124.076 120.570 -0.191 0.000 2.321 97 I HA 0.470 4.639 4.170 -0.002 0.000 0.291 97 I C -1.155 174.898 176.117 -0.105 0.000 0.998 97 I CA -0.328 60.949 61.300 -0.039 0.000 1.227 97 I CB 0.987 38.981 38.000 -0.011 0.000 1.368 97 I HN 0.540 nan 8.210 nan 0.000 0.466 98 Y N 3.922 124.305 120.300 0.139 0.000 2.468 98 Y HA 0.829 5.377 4.550 -0.002 0.000 0.342 98 Y C 0.624 176.635 175.900 0.187 0.000 1.021 98 Y CA -0.591 57.590 58.100 0.135 0.000 1.079 98 Y CB 2.386 40.893 38.460 0.077 0.000 1.226 98 Y HN 0.647 nan 8.280 nan 0.000 0.460 99 G N 2.022 110.995 108.800 0.288 0.000 2.328 99 G HA2 0.344 4.303 3.960 -0.002 0.000 0.299 99 G HA3 0.344 4.303 3.960 -0.002 0.000 0.299 99 G C -3.191 171.671 174.900 -0.062 0.000 1.435 99 G CA -1.137 43.906 45.100 -0.096 0.000 0.865 99 G HN 0.389 nan 8.290 nan 0.000 0.601 100 P HA 0.508 nan 4.420 nan 0.000 0.307 100 P C 0.138 177.301 177.300 -0.229 0.000 1.306 100 P CA -0.363 62.419 63.100 -0.530 0.000 0.742 100 P CB 0.433 31.948 31.700 -0.309 0.000 1.349 101 V N 0.291 120.107 119.914 -0.163 0.000 2.572 101 V HA -0.026 4.093 4.120 -0.002 0.000 0.291 101 V C 1.640 177.734 176.094 0.000 0.000 1.039 101 V CA 0.227 62.495 62.300 -0.052 0.000 1.055 101 V CB 0.904 32.710 31.823 -0.028 0.000 0.969 101 V HN 0.279 nan 8.190 nan 0.000 0.482 102 V N 4.004 123.949 119.914 0.052 0.000 2.922 102 V HA 0.249 4.368 4.120 -0.002 0.000 0.242 102 V C 0.087 176.307 176.094 0.210 0.000 1.094 102 V CA 0.546 62.906 62.300 0.100 0.000 1.106 102 V CB 0.489 32.367 31.823 0.091 0.000 0.799 102 V HN 0.910 nan 8.190 nan 0.000 0.474 103 W N -1.258 120.022 121.300 -0.033 0.000 3.298 103 W HA 0.635 5.294 4.660 -0.002 0.000 0.302 103 W C -1.669 174.829 176.519 -0.035 0.000 1.255 103 W CA -0.188 57.139 57.345 -0.030 0.000 1.196 103 W CB 1.134 30.578 29.460 -0.027 0.000 1.364 103 W HN -0.036 nan 8.180 nan 0.000 0.566 104 A N 1.625 123.888 122.820 -0.927 0.000 2.574 104 A HA 0.511 4.830 4.320 -0.002 0.000 0.297 104 A C 0.344 177.138 177.584 -1.317 0.000 1.062 104 A CA 0.035 51.533 52.037 -0.899 0.000 0.686 104 A CB 1.220 19.965 19.000 -0.426 0.000 1.285 104 A HN 1.056 nan 8.150 nan 0.000 0.403 105 T N -1.419 112.548 114.554 -0.979 0.000 2.904 105 T HA 0.342 4.691 4.350 -0.002 0.000 0.267 105 T C 1.570 176.050 174.700 -0.366 0.000 1.059 105 T CA 1.406 63.124 62.100 -0.637 0.000 1.137 105 T CB -0.229 68.467 68.868 -0.288 0.000 0.879 105 T HN 2.680 nan 8.240 nan 0.000 0.467 106 G N 1.171 109.785 108.800 -0.310 0.000 2.136 106 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.242 106 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.242 106 G C 0.926 175.743 174.900 -0.138 0.000 0.989 106 G CA 0.773 45.751 45.100 -0.204 0.000 0.682 106 G HN 1.170 nan 8.290 nan 0.000 0.522 107 S N -0.879 114.744 115.700 -0.128 0.000 2.607 107 S HA 0.523 4.992 4.470 -0.002 0.000 0.224 107 S C 1.168 175.727 174.600 -0.068 0.000 0.969 107 S CA 0.978 59.130 58.200 -0.080 0.000 0.927 107 S CB 0.767 63.931 63.200 -0.060 0.000 0.772 107 S HN 1.870 nan 8.310 nan 0.000 0.533 108 G N 1.522 110.272 108.800 -0.085 0.000 2.682 108 G HA2 0.597 4.556 3.960 -0.002 0.000 0.290 108 G HA3 0.597 4.556 3.960 -0.002 0.000 0.290 108 G C -3.162 171.686 174.900 -0.087 0.000 1.425 108 G CA -1.334 43.723 45.100 -0.071 0.000 0.807 108 G HN 0.161 nan 8.290 nan 0.000 0.482 109 P HA 0.558 nan 4.420 nan 0.000 0.271 109 P C -0.335 176.941 177.300 -0.040 0.000 1.220 109 P CA 0.150 63.219 63.100 -0.052 0.000 0.768 109 P CB 1.554 33.226 31.700 -0.046 0.000 0.848 110 A N 0.000 122.801 122.820 -0.031 0.000 2.254 110 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 110 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 110 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 110 A HN 0.000 nan 8.150 nan 0.000 0.486