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 3lui_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHFSIPETES RXXXXXGSAY VAYNIHVNGV LHCRVRYSQL LGLHEQLRKE DATA SEQUENCE YGANVLPAFP PKKLFSLTPA EVEQRREQLE KYMQAVRQDP LLGSSETFNS DATA SEQUENCE FLRRAQQETQ Q 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.422 176.300 0.203 0.000 1.140 1 M CA 0.000 55.364 55.300 0.107 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 H N 3.009 122.113 119.070 0.055 0.000 2.782 2 H HA 0.631 5.189 4.556 0.003 0.000 0.285 2 H C -1.871 173.510 175.328 0.088 0.000 1.093 2 H CA 0.106 56.222 56.048 0.114 0.000 1.410 2 H CB 0.476 30.279 29.762 0.070 0.000 1.439 2 H HN 0.511 nan 8.280 nan 0.000 0.469 3 F N 3.397 123.139 119.950 -0.347 0.000 2.384 3 F HA 0.347 4.876 4.527 0.004 0.000 0.338 3 F C 0.627 176.173 175.800 -0.423 0.000 1.103 3 F CA 0.121 57.973 58.000 -0.248 0.000 1.157 3 F CB 1.279 40.240 39.000 -0.065 0.000 1.167 3 F HN 0.673 nan 8.300 nan 0.000 0.529 4 S N 2.366 118.046 115.700 -0.033 0.000 2.638 4 S HA 0.750 5.222 4.470 0.003 0.000 0.274 4 S C -1.051 173.604 174.600 0.091 0.000 1.157 4 S CA -0.934 57.264 58.200 -0.002 0.000 0.826 4 S CB 1.697 64.884 63.200 -0.021 0.000 1.139 4 S HN 0.443 nan 8.310 nan 0.000 0.474 5 I N 1.898 122.513 120.570 0.075 0.000 2.750 5 I HA 0.316 4.488 4.170 0.003 0.000 0.279 5 I C -1.956 174.171 176.117 0.018 0.000 1.206 5 I CA -2.034 59.325 61.300 0.100 0.000 1.101 5 I CB 1.794 39.904 38.000 0.183 0.000 1.431 5 I HN 0.533 nan 8.210 nan 0.000 0.551 6 P HA -0.043 nan 4.420 nan 0.000 0.233 6 P C 0.295 177.546 177.300 -0.082 0.000 1.167 6 P CA 1.051 64.067 63.100 -0.141 0.000 0.770 6 P CB 0.784 32.298 31.700 -0.311 0.000 0.837 7 E N -0.080 120.089 120.200 -0.050 0.000 2.308 7 E HA 0.363 4.715 4.350 0.003 0.000 0.275 7 E C -0.966 175.635 176.600 0.001 0.000 0.890 7 E CA -0.621 55.769 56.400 -0.018 0.000 0.754 7 E CB 1.862 31.555 29.700 -0.012 0.000 1.207 7 E HN -0.136 nan 8.360 nan 0.000 0.426 8 T N 0.535 115.058 114.554 -0.051 0.000 2.950 8 T HA 0.616 4.968 4.350 0.003 0.000 0.288 8 T C -0.383 174.233 174.700 -0.139 0.000 1.035 8 T CA -0.821 61.181 62.100 -0.165 0.000 1.028 8 T CB 1.776 70.480 68.868 -0.273 0.000 1.109 8 T HN 0.477 nan 8.240 nan 0.000 0.514 9 E N 0.222 120.310 120.200 -0.187 0.000 2.304 9 E HA 0.420 4.772 4.350 0.003 0.000 0.277 9 E C -1.317 175.164 176.600 -0.198 0.000 0.898 9 E CA -0.618 55.695 56.400 -0.145 0.000 0.764 9 E CB 1.889 31.527 29.700 -0.103 0.000 1.216 9 E HN 0.625 nan 8.360 nan 0.000 0.419 10 S N 3.553 119.150 115.700 -0.172 0.000 2.422 10 S HA 0.317 4.789 4.470 0.003 0.000 0.283 10 S C -0.108 174.340 174.600 -0.253 0.000 1.163 10 S CA -0.287 57.792 58.200 -0.202 0.000 1.054 10 S CB 0.566 63.688 63.200 -0.130 0.000 0.967 10 S HN 0.413 nan 8.310 nan 0.000 0.499 18 S N 0.695 116.447 115.700 0.087 0.000 2.576 18 S HA 0.631 5.103 4.470 0.003 0.000 0.276 18 S C 1.203 175.893 174.600 0.150 0.000 1.339 18 S CA 0.432 58.689 58.200 0.094 0.000 1.039 18 S CB 0.591 63.839 63.200 0.081 0.000 0.902 18 S HN 1.904 nan 8.310 nan 0.000 0.516 19 A N 3.208 126.088 122.820 0.100 0.000 2.466 19 A HA 0.517 4.840 4.320 0.003 0.000 0.238 19 A C -0.407 177.273 177.584 0.160 0.000 1.074 19 A CA 0.077 52.154 52.037 0.066 0.000 0.774 19 A CB -0.306 18.691 19.000 -0.005 0.000 1.015 19 A HN 1.209 nan 8.150 nan 0.000 0.498 20 Y N -1.742 118.569 120.300 0.020 0.000 2.625 20 Y HA 0.605 5.157 4.550 0.003 0.000 0.338 20 Y C -0.910 174.994 175.900 0.007 0.000 1.123 20 Y CA -1.566 56.552 58.100 0.031 0.000 1.046 20 Y CB 0.695 39.189 38.460 0.056 0.000 1.299 20 Y HN 0.389 nan 8.280 nan 0.000 0.464 21 V N 2.563 122.556 119.914 0.132 0.000 2.461 21 V HA 0.715 4.837 4.120 0.003 0.000 0.275 21 V C 0.260 176.369 176.094 0.025 0.000 1.047 21 V CA -0.098 62.167 62.300 -0.057 0.000 0.955 21 V CB 0.482 32.241 31.823 -0.107 0.000 0.988 21 V HN 0.984 nan 8.190 nan 0.000 0.471 22 A N 4.976 127.709 122.820 -0.144 0.000 2.317 22 A HA 0.791 5.113 4.320 0.003 0.000 0.327 22 A C -1.163 176.291 177.584 -0.216 0.000 1.178 22 A CA -0.469 51.579 52.037 0.018 0.000 0.817 22 A CB 0.556 19.595 19.000 0.064 0.000 1.189 22 A HN 0.732 nan 8.150 nan 0.000 0.489 23 Y N 1.365 121.767 120.300 0.170 0.000 2.335 23 Y HA 0.246 4.798 4.550 0.003 0.000 0.339 23 Y C 0.556 176.555 175.900 0.164 0.000 0.987 23 Y CA -0.236 57.955 58.100 0.152 0.000 1.140 23 Y CB 1.334 39.895 38.460 0.168 0.000 1.173 23 Y HN 0.690 nan 8.280 nan 0.000 0.486 24 N N 5.204 124.044 118.700 0.234 0.000 2.439 24 N HA 0.298 5.040 4.740 0.003 0.000 0.243 24 N C -0.936 174.772 175.510 0.329 0.000 1.088 24 N CA -0.239 52.962 53.050 0.252 0.000 0.940 24 N CB 0.716 39.337 38.487 0.222 0.000 1.180 24 N HN 0.483 nan 8.380 nan 0.000 0.505 25 I N 2.887 123.660 120.570 0.339 0.000 2.337 25 I HA 0.083 4.255 4.170 0.003 0.000 0.291 25 I C 0.565 176.895 176.117 0.355 0.000 1.046 25 I CA -0.248 61.258 61.300 0.342 0.000 1.324 25 I CB 0.254 38.470 38.000 0.360 0.000 1.409 25 I HN 0.379 nan 8.210 nan 0.000 0.494 26 H N 5.212 124.322 119.070 0.066 0.000 2.467 26 H HA 0.482 5.040 4.556 0.004 0.000 0.331 26 H C -0.751 174.486 175.328 -0.152 0.000 1.120 26 H CA -0.912 55.137 56.048 0.002 0.000 1.270 26 H CB 2.485 32.261 29.762 0.023 0.000 1.466 26 H HN 0.250 nan 8.280 nan 0.000 0.504 27 V N 3.828 123.669 119.914 -0.121 0.000 2.444 27 V HA 0.010 4.132 4.120 0.003 0.000 0.294 27 V C 0.008 176.031 176.094 -0.119 0.000 1.022 27 V CA -0.953 61.148 62.300 -0.332 0.000 0.850 27 V CB 1.202 32.664 31.823 -0.602 0.000 0.992 27 V HN 0.941 nan 8.190 nan 0.000 0.426 28 N N 4.115 122.794 118.700 -0.035 0.000 2.725 28 N HA -0.208 4.534 4.740 0.003 0.000 0.251 28 N C 1.122 176.676 175.510 0.074 0.000 1.031 28 N CA 1.434 54.517 53.050 0.057 0.000 0.720 28 N CB -1.003 37.494 38.487 0.016 0.000 0.930 28 N HN 1.551 nan 8.380 nan 0.000 0.543 29 G N -2.777 106.103 108.800 0.133 0.000 2.143 29 G HA2 -0.276 3.686 3.960 0.003 0.000 0.248 29 G HA3 -0.276 3.686 3.960 0.003 0.000 0.248 29 G C -0.088 174.889 174.900 0.128 0.000 0.991 29 G CA 0.433 45.636 45.100 0.171 0.000 0.689 29 G HN 0.640 nan 8.290 nan 0.000 0.522 30 V N 0.369 120.285 119.914 0.002 0.000 2.709 30 V HA 0.664 4.787 4.120 0.003 0.000 0.308 30 V C 0.466 176.295 176.094 -0.443 0.000 1.062 30 V CA -1.099 61.094 62.300 -0.178 0.000 0.901 30 V CB 1.878 33.647 31.823 -0.091 0.000 1.003 30 V HN 0.556 nan 8.190 nan 0.000 0.425 31 L N 3.719 124.470 121.223 -0.786 0.000 2.628 31 L HA 0.099 4.441 4.340 0.003 0.000 0.274 31 L C 1.118 177.875 176.870 -0.189 0.000 1.209 31 L CA 1.101 55.560 54.840 -0.635 0.000 0.930 31 L CB -0.332 41.495 42.059 -0.387 0.000 1.183 31 L HN 0.862 nan 8.230 nan 0.000 0.492 32 H N 5.119 124.095 119.070 -0.157 0.000 2.422 32 H HA 0.219 4.777 4.556 0.003 0.000 0.303 32 H C -0.122 175.182 175.328 -0.039 0.000 1.033 32 H CA 0.820 56.811 56.048 -0.096 0.000 1.335 32 H CB 0.870 30.566 29.762 -0.110 0.000 1.458 32 H HN 0.739 nan 8.280 nan 0.000 0.556 33 C N 0.502 119.840 119.300 0.064 0.000 3.171 33 C HA 0.626 5.088 4.460 0.003 0.000 0.336 33 C C -0.763 174.303 174.990 0.125 0.000 1.198 33 C CA -1.190 57.845 59.018 0.028 0.000 1.319 33 C CB 2.188 29.950 27.740 0.036 0.000 1.682 33 C HN 0.359 nan 8.230 nan 0.000 0.497 34 R N 1.624 122.184 120.500 0.100 0.000 2.255 34 R HA 0.735 5.077 4.340 0.003 0.000 0.326 34 R C -0.426 175.983 176.300 0.182 0.000 0.986 34 R CA -0.293 55.899 56.100 0.153 0.000 0.847 34 R CB 1.823 32.193 30.300 0.116 0.000 1.111 34 R HN 0.938 nan 8.270 nan 0.000 0.452 35 V N 0.298 120.372 119.914 0.267 0.000 2.962 35 V HA 0.635 4.757 4.120 0.003 0.000 0.313 35 V C -0.116 176.214 176.094 0.393 0.000 1.099 35 V CA -1.386 61.086 62.300 0.287 0.000 0.971 35 V CB 2.049 34.062 31.823 0.316 0.000 1.028 35 V HN 0.785 nan 8.190 nan 0.000 0.430 36 R N 1.675 122.378 120.500 0.338 0.000 2.549 36 R HA 0.408 4.750 4.340 0.003 0.000 0.267 36 R C 0.772 177.303 176.300 0.385 0.000 1.045 36 R CA -0.412 55.938 56.100 0.417 0.000 1.115 36 R CB 0.654 31.100 30.300 0.243 0.000 1.121 36 R HN 0.867 nan 8.270 nan 0.000 0.543 37 Y N 1.559 122.043 120.300 0.307 0.000 2.151 37 Y HA -0.311 4.241 4.550 0.004 0.000 0.284 37 Y C 2.468 178.474 175.900 0.177 0.000 1.166 37 Y CA 2.725 60.927 58.100 0.170 0.000 1.163 37 Y CB -0.201 38.343 38.460 0.139 0.000 0.974 37 Y HN 0.817 nan 8.280 nan 0.000 0.511 38 S N -0.483 115.311 115.700 0.157 0.000 2.399 38 S HA -0.265 4.207 4.470 0.003 0.000 0.231 38 S C 1.778 176.376 174.600 -0.003 0.000 1.022 38 S CA 1.445 59.664 58.200 0.031 0.000 0.983 38 S CB -0.614 62.637 63.200 0.085 0.000 0.803 38 S HN 0.717 nan 8.310 nan 0.000 0.480 39 Q N 0.873 120.725 119.800 0.086 0.000 2.046 39 Q HA 0.121 4.463 4.340 0.003 0.000 0.200 39 Q C 2.318 178.445 176.000 0.212 0.000 0.975 39 Q CA 1.455 57.371 55.803 0.189 0.000 0.836 39 Q CB -0.435 28.452 28.738 0.248 0.000 0.896 39 Q HN 0.533 nan 8.270 nan 0.000 0.428 40 L N 0.268 121.567 121.223 0.126 0.000 2.083 40 L HA -0.190 4.152 4.340 0.003 0.000 0.209 40 L C 2.335 179.006 176.870 -0.332 0.000 1.083 40 L CA 0.397 55.224 54.840 -0.021 0.000 0.752 40 L CB -0.390 41.746 42.059 0.128 0.000 0.899 40 L HN 0.262 nan 8.230 nan 0.000 0.433 41 L N 0.362 121.334 121.223 -0.418 0.000 2.046 41 L HA -0.088 4.254 4.340 0.003 0.000 0.208 41 L C 2.378 178.978 176.870 -0.450 0.000 1.077 41 L CA 2.175 56.585 54.840 -0.717 0.000 0.747 41 L CB -1.232 40.525 42.059 -0.504 0.000 0.896 41 L HN 0.141 nan 8.230 nan 0.000 0.432 42 G N -0.257 108.409 108.800 -0.223 0.000 2.476 42 G HA2 -0.328 3.634 3.960 0.003 0.000 0.218 42 G HA3 -0.328 3.634 3.960 0.003 0.000 0.218 42 G C 1.599 176.415 174.900 -0.140 0.000 1.164 42 G CA 1.106 46.138 45.100 -0.113 0.000 0.768 42 G HN 0.449 nan 8.290 nan 0.000 0.560 43 L N 0.375 121.458 121.223 -0.233 0.000 1.990 43 L HA -0.141 4.201 4.340 0.003 0.000 0.213 43 L C 2.547 179.276 176.870 -0.235 0.000 1.072 43 L CA 2.896 57.524 54.840 -0.354 0.000 0.755 43 L CB -1.161 40.372 42.059 -0.876 0.000 0.889 43 L HN 0.429 nan 8.230 nan 0.000 0.432 44 H N -0.308 118.476 119.070 -0.476 0.000 2.353 44 H HA -0.180 4.378 4.556 0.003 0.000 0.298 44 H C 2.105 177.266 175.328 -0.278 0.000 1.103 44 H CA 2.380 58.160 56.048 -0.447 0.000 1.293 44 H CB -0.054 29.046 29.762 -1.103 0.000 1.372 44 H HN 0.587 nan 8.280 nan 0.000 0.501 45 E N -0.159 119.837 120.200 -0.339 0.000 2.110 45 E HA -0.200 4.152 4.350 0.003 0.000 0.193 45 E C 2.342 178.821 176.600 -0.202 0.000 0.988 45 E CA 1.118 57.355 56.400 -0.270 0.000 0.804 45 E CB -0.013 29.585 29.700 -0.170 0.000 0.745 45 E HN 0.679 nan 8.360 nan 0.000 0.458 46 Q N 0.473 120.185 119.800 -0.146 0.000 2.050 46 Q HA -0.150 4.192 4.340 0.003 0.000 0.202 46 Q C 2.389 178.334 176.000 -0.092 0.000 0.980 46 Q CA 1.072 56.821 55.803 -0.090 0.000 0.840 46 Q CB -0.126 28.595 28.738 -0.028 0.000 0.898 46 Q HN 0.310 nan 8.270 nan 0.000 0.424 47 L N 0.216 121.394 121.223 -0.075 0.000 2.046 47 L HA -0.211 4.131 4.340 0.003 0.000 0.208 47 L C 2.583 179.428 176.870 -0.041 0.000 1.077 47 L CA 1.235 56.094 54.840 0.032 0.000 0.747 47 L CB -0.393 41.692 42.059 0.044 0.000 0.896 47 L HN 0.200 nan 8.230 nan 0.000 0.432 48 R N 0.105 120.468 120.500 -0.230 0.000 2.091 48 R HA -0.233 4.109 4.340 0.003 0.000 0.238 48 R C 2.365 178.581 176.300 -0.140 0.000 1.136 48 R CA 1.728 57.699 56.100 -0.215 0.000 0.959 48 R CB -0.271 29.836 30.300 -0.321 0.000 0.856 48 R HN 0.279 nan 8.270 nan 0.000 0.437 49 K N 0.637 120.947 120.400 -0.151 0.000 2.057 49 K HA -0.225 4.097 4.320 0.003 0.000 0.207 49 K C 1.960 178.450 176.600 -0.184 0.000 1.049 49 K CA 1.823 58.028 56.287 -0.137 0.000 0.931 49 K CB 0.062 32.490 32.500 -0.120 0.000 0.714 49 K HN -0.043 nan 8.250 nan 0.000 0.440 50 E N -0.833 119.199 120.200 -0.280 0.000 2.112 50 E HA -0.105 4.247 4.350 0.003 0.000 0.190 50 E C 0.840 177.045 176.600 -0.659 0.000 0.979 50 E CA 1.334 57.407 56.400 -0.545 0.000 0.814 50 E CB 0.122 29.322 29.700 -0.832 0.000 0.762 50 E HN 0.443 nan 8.360 nan 0.000 0.460 51 Y N -1.347 118.913 120.300 -0.067 0.000 2.423 51 Y HA 0.452 5.003 4.550 0.003 0.000 0.257 51 Y C 0.626 176.491 175.900 -0.058 0.000 1.087 51 Y CA 0.198 58.262 58.100 -0.060 0.000 1.258 51 Y CB 1.276 39.696 38.460 -0.068 0.000 1.237 51 Y HN 0.064 nan 8.280 nan 0.000 0.517 52 G N 0.741 109.564 108.800 0.039 0.000 3.019 52 G HA2 0.056 4.018 3.960 0.003 0.000 0.686 52 G HA3 0.056 4.018 3.960 0.003 0.000 0.686 52 G C 0.720 175.632 174.900 0.020 0.000 1.056 52 G CA -0.331 44.777 45.100 0.013 0.000 0.774 52 G HN 0.536 nan 8.290 nan 0.000 0.583 53 A N 2.002 124.824 122.820 0.002 0.000 1.972 53 A HA -0.073 4.249 4.320 0.003 0.000 0.219 53 A C 2.198 179.823 177.584 0.068 0.000 1.169 53 A CA 2.233 54.292 52.037 0.036 0.000 0.635 53 A CB -0.374 18.660 19.000 0.056 0.000 0.810 53 A HN 1.928 nan 8.150 nan 0.000 0.446 54 N N 0.298 119.024 118.700 0.044 0.000 2.521 54 N HA -0.035 4.708 4.740 0.003 0.000 0.188 54 N C 0.689 176.214 175.510 0.025 0.000 1.146 54 N CA 1.355 54.428 53.050 0.038 0.000 0.893 54 N CB -0.443 38.061 38.487 0.027 0.000 0.975 54 N HN 0.600 nan 8.380 nan 0.000 0.451 55 V N -3.261 116.665 119.914 0.021 0.000 3.276 55 V HA 0.445 4.567 4.120 0.003 0.000 0.319 55 V C 0.181 176.255 176.094 -0.033 0.000 1.427 55 V CA -0.557 61.737 62.300 -0.010 0.000 1.102 55 V CB -0.630 31.182 31.823 -0.017 0.000 1.020 55 V HN 0.017 nan 8.190 nan 0.000 0.456 56 L N 0.905 122.139 121.223 0.018 0.000 2.334 56 L HA 0.668 5.010 4.340 0.003 0.000 0.272 56 L C -2.215 174.696 176.870 0.069 0.000 1.020 56 L CA -1.979 52.880 54.840 0.031 0.000 0.812 56 L CB 1.445 43.602 42.059 0.164 0.000 1.264 56 L HN 0.023 nan 8.230 nan 0.000 0.439 57 P HA 0.101 nan 4.420 nan 0.000 0.271 57 P C -0.782 176.663 177.300 0.241 0.000 1.233 57 P CA -0.425 62.696 63.100 0.036 0.000 0.789 57 P CB 0.475 32.083 31.700 -0.155 0.000 0.951 58 A N 1.749 124.673 122.820 0.172 0.000 2.492 58 A HA 0.252 4.574 4.320 0.003 0.000 0.254 58 A C -0.447 177.220 177.584 0.137 0.000 1.091 58 A CA 0.024 52.145 52.037 0.139 0.000 0.768 58 A CB -0.950 18.087 19.000 0.060 0.000 1.028 58 A HN 0.477 nan 8.150 nan 0.000 0.498 59 F N 4.568 124.372 119.950 -0.243 0.000 2.404 59 F HA 0.563 5.091 4.527 0.003 0.000 0.339 59 F C -1.948 173.677 175.800 -0.292 0.000 1.105 59 F CA -2.248 55.408 58.000 -0.573 0.000 1.087 59 F CB 1.129 39.364 39.000 -1.274 0.000 1.143 59 F HN 0.393 nan 8.300 nan 0.000 0.491 60 P HA 0.171 nan 4.420 nan 0.000 0.269 60 P C -2.638 174.571 177.300 -0.152 0.000 1.209 60 P CA -0.824 62.029 63.100 -0.413 0.000 0.776 60 P CB -0.103 31.313 31.700 -0.473 0.000 0.876 61 P HA 0.191 nan 4.420 nan 0.000 0.276 61 P C -0.562 176.743 177.300 0.009 0.000 1.244 61 P CA -0.416 62.705 63.100 0.034 0.000 0.801 61 P CB 0.907 32.608 31.700 0.001 0.000 1.006 62 K N 1.335 121.788 120.400 0.088 0.000 2.319 62 K HA 0.219 4.541 4.320 0.003 0.000 0.265 62 K C 0.522 177.086 176.600 -0.060 0.000 1.000 62 K CA -0.169 56.126 56.287 0.013 0.000 0.943 62 K CB 0.316 32.881 32.500 0.107 0.000 0.950 62 K HN 0.301 nan 8.250 nan 0.000 0.485 63 K N 1.943 122.280 120.400 -0.105 0.000 2.281 63 K HA 0.322 4.644 4.320 0.003 0.000 0.242 63 K C 0.531 177.089 176.600 -0.071 0.000 0.971 63 K CA -0.551 55.704 56.287 -0.053 0.000 0.834 63 K CB 1.396 33.869 32.500 -0.045 0.000 1.181 63 K HN 0.462 nan 8.250 nan 0.000 0.435 64 L N 0.700 121.859 121.223 -0.106 0.000 2.693 64 L HA 0.309 4.651 4.340 0.003 0.000 0.235 64 L C -0.419 176.018 176.870 -0.722 0.000 1.127 64 L CA 0.135 54.745 54.840 -0.383 0.000 0.914 64 L CB 0.161 41.932 42.059 -0.479 0.000 1.193 64 L HN 0.377 nan 8.230 nan 0.000 0.502 65 F N -1.449 118.494 119.950 -0.012 0.000 2.603 65 F HA 0.359 4.887 4.527 0.001 0.000 0.317 65 F C 0.786 176.580 175.800 -0.011 0.000 1.066 65 F CA -0.927 57.068 58.000 -0.008 0.000 0.941 65 F CB 1.399 40.394 39.000 -0.009 0.000 1.291 65 F HN -0.342 nan 8.300 nan 0.000 0.472 66 S N 1.767 117.578 115.700 0.184 0.000 2.558 66 S HA 0.166 4.639 4.470 0.003 0.000 0.293 66 S C -0.325 174.329 174.600 0.090 0.000 1.292 66 S CA -0.414 57.849 58.200 0.105 0.000 1.063 66 S CB 0.005 63.257 63.200 0.086 0.000 0.831 66 S HN 0.279 nan 8.310 nan 0.000 0.499 67 L N 3.746 125.002 121.223 0.055 0.000 2.367 67 L HA 0.213 4.555 4.340 0.003 0.000 0.275 67 L C 1.377 178.262 176.870 0.026 0.000 1.129 67 L CA 0.156 55.018 54.840 0.036 0.000 0.839 67 L CB 0.212 42.285 42.059 0.024 0.000 1.133 67 L HN 0.784 nan 8.230 nan 0.000 0.453 68 T N 0.756 115.319 114.554 0.015 0.000 2.813 68 T HA 0.233 4.585 4.350 0.003 0.000 0.297 68 T C -1.739 172.963 174.700 0.004 0.000 1.036 68 T CA -1.422 60.681 62.100 0.004 0.000 1.044 68 T CB 0.689 69.553 68.868 -0.006 0.000 0.993 68 T HN 0.420 nan 8.240 nan 0.000 0.535 69 P HA -0.113 nan 4.420 nan 0.000 0.216 69 P C 1.667 178.968 177.300 0.003 0.000 1.154 69 P CA 1.800 64.898 63.100 -0.003 0.000 0.865 69 P CB -0.356 31.339 31.700 -0.008 0.000 0.789 70 A N -0.334 122.486 122.820 0.000 0.000 1.930 70 A HA -0.221 4.101 4.320 0.003 0.000 0.217 70 A C 2.141 179.729 177.584 0.006 0.000 1.175 70 A CA 1.595 53.633 52.037 0.002 0.000 0.627 70 A CB -1.107 17.891 19.000 -0.004 0.000 0.815 70 A HN 0.196 nan 8.150 nan 0.000 0.443 71 E N -0.442 119.761 120.200 0.005 0.000 2.106 71 E HA -0.099 4.253 4.350 0.003 0.000 0.192 71 E C 1.949 178.562 176.600 0.022 0.000 0.984 71 E CA 1.124 57.526 56.400 0.004 0.000 0.806 71 E CB -0.200 29.501 29.700 0.002 0.000 0.750 71 E HN 0.394 nan 8.360 nan 0.000 0.458 72 V N 1.360 121.297 119.914 0.039 0.000 2.343 72 V HA -0.251 3.871 4.120 0.003 0.000 0.247 72 V C 2.360 178.522 176.094 0.113 0.000 1.051 72 V CA 2.049 64.401 62.300 0.088 0.000 1.036 72 V CB -0.374 31.474 31.823 0.041 0.000 0.654 72 V HN 0.224 nan 8.190 nan 0.000 0.451 73 E N 0.454 120.691 120.200 0.061 0.000 2.077 73 E HA -0.269 4.083 4.350 0.003 0.000 0.193 73 E C 2.131 178.762 176.600 0.051 0.000 0.989 73 E CA 1.772 58.207 56.400 0.058 0.000 0.800 73 E CB -0.357 29.361 29.700 0.030 0.000 0.746 73 E HN 0.598 nan 8.360 nan 0.000 0.452 74 Q N 0.701 120.518 119.800 0.027 0.000 2.050 74 Q HA -0.152 4.190 4.340 0.003 0.000 0.202 74 Q C 2.281 178.275 176.000 -0.009 0.000 0.980 74 Q CA 2.276 58.082 55.803 0.004 0.000 0.840 74 Q CB -0.318 28.415 28.738 -0.010 0.000 0.898 74 Q HN 0.303 nan 8.270 nan 0.000 0.424 75 R N -0.289 120.209 120.500 -0.002 0.000 2.075 75 R HA -0.106 4.236 4.340 0.003 0.000 0.232 75 R C 2.443 178.708 176.300 -0.059 0.000 1.126 75 R CA 1.340 57.404 56.100 -0.060 0.000 0.963 75 R CB -0.269 29.996 30.300 -0.057 0.000 0.858 75 R HN 0.253 nan 8.270 nan 0.000 0.435 76 R N 0.847 121.422 120.500 0.125 0.000 2.083 76 R HA -0.181 4.161 4.340 0.003 0.000 0.237 76 R C 1.758 178.092 176.300 0.057 0.000 1.137 76 R CA 2.149 58.358 56.100 0.180 0.000 0.951 76 R CB -0.183 30.293 30.300 0.293 0.000 0.851 76 R HN 0.408 nan 8.270 nan 0.000 0.434 77 E N 0.145 120.368 120.200 0.038 0.000 2.058 77 E HA -0.244 4.108 4.350 0.003 0.000 0.194 77 E C 2.246 178.840 176.600 -0.009 0.000 0.997 77 E CA 1.589 58.000 56.400 0.019 0.000 0.801 77 E CB -0.062 29.646 29.700 0.013 0.000 0.746 77 E HN 0.527 nan 8.360 nan 0.000 0.450 78 Q N 0.365 120.134 119.800 -0.051 0.000 2.079 78 Q HA -0.104 4.238 4.340 0.003 0.000 0.200 78 Q C 2.371 178.308 176.000 -0.105 0.000 0.974 78 Q CA 0.906 56.657 55.803 -0.086 0.000 0.840 78 Q CB -0.045 28.608 28.738 -0.142 0.000 0.898 78 Q HN 0.285 nan 8.270 nan 0.000 0.430 79 L N 0.561 121.685 121.223 -0.164 0.000 2.083 79 L HA -0.208 4.134 4.340 0.003 0.000 0.209 79 L C 2.500 179.387 176.870 0.029 0.000 1.083 79 L CA 1.239 55.987 54.840 -0.152 0.000 0.752 79 L CB -0.388 41.505 42.059 -0.278 0.000 0.899 79 L HN 0.329 nan 8.230 nan 0.000 0.433 80 E N 0.669 120.889 120.200 0.035 0.000 2.051 80 E HA -0.247 4.105 4.350 0.003 0.000 0.192 80 E C 2.152 178.787 176.600 0.059 0.000 0.991 80 E CA 1.271 57.717 56.400 0.075 0.000 0.799 80 E CB 0.131 29.872 29.700 0.068 0.000 0.748 80 E HN 0.372 nan 8.360 nan 0.000 0.449 81 K N -0.465 119.959 120.400 0.040 0.000 2.097 81 K HA -0.191 4.131 4.320 0.003 0.000 0.206 81 K C 2.137 178.747 176.600 0.017 0.000 1.049 81 K CA 1.419 57.719 56.287 0.023 0.000 0.933 81 K CB -0.331 32.178 32.500 0.016 0.000 0.717 81 K HN 0.244 nan 8.250 nan 0.000 0.442 82 Y N 1.298 121.553 120.300 -0.075 0.000 2.114 82 Y HA -0.253 4.299 4.550 0.003 0.000 0.284 82 Y C 2.165 178.005 175.900 -0.100 0.000 1.143 82 Y CA 1.540 59.595 58.100 -0.074 0.000 1.135 82 Y CB 0.002 38.427 38.460 -0.058 0.000 0.980 82 Y HN -0.061 nan 8.280 nan 0.000 0.499 83 M N 0.272 119.904 119.600 0.053 0.000 2.159 83 M HA -0.242 4.240 4.480 0.003 0.000 0.263 83 M C 2.076 178.161 176.300 -0.358 0.000 1.063 83 M CA 1.673 56.900 55.300 -0.121 0.000 1.110 83 M CB -1.282 31.363 32.600 0.075 0.000 1.374 83 M HN 0.448 nan 8.290 nan 0.000 0.411 84 Q N -0.234 119.453 119.800 -0.188 0.000 2.079 84 Q HA -0.074 4.268 4.340 0.003 0.000 0.200 84 Q C 2.250 178.118 176.000 -0.220 0.000 0.974 84 Q CA 1.769 57.479 55.803 -0.155 0.000 0.840 84 Q CB -0.279 28.439 28.738 -0.033 0.000 0.898 84 Q HN 0.581 nan 8.270 nan 0.000 0.430 85 A N 0.202 122.878 122.820 -0.240 0.000 1.933 85 A HA -0.137 4.185 4.320 0.003 0.000 0.218 85 A C 2.307 179.646 177.584 -0.407 0.000 1.175 85 A CA 1.295 53.172 52.037 -0.268 0.000 0.628 85 A CB -0.641 18.219 19.000 -0.234 0.000 0.814 85 A HN 0.215 nan 8.150 nan 0.000 0.444 86 V N 0.145 119.687 119.914 -0.619 0.000 2.307 86 V HA -0.224 3.898 4.120 0.003 0.000 0.245 86 V C 2.680 178.296 176.094 -0.796 0.000 1.045 86 V CA 2.295 64.111 62.300 -0.807 0.000 1.024 86 V CB -0.792 30.351 31.823 -1.133 0.000 0.651 86 V HN 0.659 nan 8.190 nan 0.000 0.449 87 R N 0.833 120.886 120.500 -0.745 0.000 2.091 87 R HA -0.188 4.155 4.340 0.003 0.000 0.238 87 R C 2.133 178.300 176.300 -0.222 0.000 1.136 87 R CA 1.848 57.690 56.100 -0.431 0.000 0.959 87 R CB -0.683 29.420 30.300 -0.329 0.000 0.856 87 R HN 0.603 nan 8.270 nan 0.000 0.437 88 Q N 0.175 119.852 119.800 -0.204 0.000 2.369 88 Q HA -0.031 4.311 4.340 0.003 0.000 0.206 88 Q C -0.208 175.708 176.000 -0.140 0.000 0.963 88 Q CA 0.497 56.229 55.803 -0.117 0.000 0.894 88 Q CB 0.013 28.701 28.738 -0.083 0.000 0.965 88 Q HN 0.347 nan 8.270 nan 0.000 0.475 89 D N 0.617 120.887 120.400 -0.217 0.000 2.339 89 D HA 0.013 4.655 4.640 0.003 0.000 0.256 89 D C -1.886 174.304 176.300 -0.184 0.000 1.214 89 D CA -1.885 51.989 54.000 -0.209 0.000 0.877 89 D CB 1.425 42.055 40.800 -0.284 0.000 1.111 89 D HN -0.060 nan 8.370 nan 0.000 0.478 90 P HA -0.137 nan 4.420 nan 0.000 0.218 90 P C 1.449 178.678 177.300 -0.119 0.000 1.148 90 P CA 0.444 63.486 63.100 -0.096 0.000 0.822 90 P CB 0.305 31.964 31.700 -0.068 0.000 0.784 91 L N -1.137 119.982 121.223 -0.173 0.000 2.034 91 L HA -0.032 4.310 4.340 0.003 0.000 0.203 91 L C 2.220 178.895 176.870 -0.325 0.000 1.074 91 L CA 1.714 56.419 54.840 -0.224 0.000 0.748 91 L CB -1.290 40.610 42.059 -0.266 0.000 0.905 91 L HN -0.180 nan 8.230 nan 0.000 0.439 92 L N -0.601 120.369 121.223 -0.422 0.000 2.072 92 L HA -0.014 4.328 4.340 0.003 0.000 0.205 92 L C 2.499 179.149 176.870 -0.367 0.000 1.079 92 L CA 1.096 55.639 54.840 -0.495 0.000 0.752 92 L CB -1.416 40.312 42.059 -0.550 0.000 0.906 92 L HN 0.453 nan 8.230 nan 0.000 0.436 93 G N -0.405 108.194 108.800 -0.334 0.000 2.471 93 G HA2 -0.218 3.744 3.960 0.003 0.000 0.219 93 G HA3 -0.218 3.744 3.960 0.003 0.000 0.219 93 G C 1.634 176.576 174.900 0.069 0.000 1.125 93 G CA 0.962 45.934 45.100 -0.213 0.000 0.775 93 G HN 0.496 nan 8.290 nan 0.000 0.548 94 S N 0.090 115.800 115.700 0.016 0.000 2.540 94 S HA 0.237 4.709 4.470 0.003 0.000 0.218 94 S C 1.160 175.818 174.600 0.096 0.000 0.977 94 S CA 0.413 58.655 58.200 0.070 0.000 0.918 94 S CB -0.109 63.109 63.200 0.030 0.000 0.806 94 S HN 0.427 nan 8.310 nan 0.000 0.496 95 S N 1.114 116.875 115.700 0.101 0.000 2.572 95 S HA 0.236 4.708 4.470 0.003 0.000 0.279 95 S C 1.000 175.712 174.600 0.187 0.000 1.341 95 S CA -0.472 57.820 58.200 0.153 0.000 1.043 95 S CB 0.846 64.157 63.200 0.185 0.000 0.887 95 S HN 0.321 nan 8.310 nan 0.000 0.516 96 E N 2.148 122.445 120.200 0.161 0.000 2.085 96 E HA -0.165 4.187 4.350 0.003 0.000 0.194 96 E C 1.689 178.385 176.600 0.159 0.000 0.994 96 E CA 1.976 58.456 56.400 0.133 0.000 0.801 96 E CB -0.835 28.924 29.700 0.098 0.000 0.743 96 E HN 0.869 nan 8.360 nan 0.000 0.453 97 T N 0.791 115.459 114.554 0.190 0.000 2.652 97 T HA -0.169 4.183 4.350 0.003 0.000 0.267 97 T C 1.543 176.403 174.700 0.266 0.000 1.039 97 T CA 1.520 63.739 62.100 0.199 0.000 1.153 97 T CB -0.528 68.461 68.868 0.201 0.000 0.863 97 T HN 0.195 nan 8.240 nan 0.000 0.428 98 F N 2.624 122.636 119.950 0.105 0.000 2.113 98 F HA -0.037 4.492 4.527 0.004 0.000 0.297 98 F C 2.196 178.101 175.800 0.174 0.000 1.103 98 F CA 1.020 59.076 58.000 0.093 0.000 1.248 98 F CB -0.509 38.496 39.000 0.009 0.000 0.999 98 F HN 0.090 nan 8.300 nan 0.000 0.475 99 N N -0.355 118.437 118.700 0.153 0.000 2.216 99 N HA -0.133 4.609 4.740 0.003 0.000 0.183 99 N C 2.019 177.563 175.510 0.057 0.000 1.017 99 N CA 1.346 54.423 53.050 0.045 0.000 0.861 99 N CB -0.319 38.230 38.487 0.103 0.000 0.986 99 N HN 0.237 nan 8.380 nan 0.000 0.428 100 S N 0.918 116.678 115.700 0.100 0.000 2.368 100 S HA -0.098 4.375 4.470 0.003 0.000 0.225 100 S C 1.666 176.322 174.600 0.093 0.000 1.030 100 S CA 0.662 58.914 58.200 0.087 0.000 0.999 100 S CB -0.354 62.902 63.200 0.095 0.000 0.844 100 S HN 0.352 nan 8.310 nan 0.000 0.459 101 F N 2.233 122.179 119.950 -0.007 0.000 2.095 101 F HA -0.107 4.422 4.527 0.004 0.000 0.298 101 F C 1.841 177.629 175.800 -0.020 0.000 1.104 101 F CA 1.352 59.348 58.000 -0.007 0.000 1.232 101 F CB -0.307 38.701 39.000 0.013 0.000 0.987 101 F HN 0.097 nan 8.300 nan 0.000 0.475 102 L N 0.104 121.408 121.223 0.135 0.000 2.046 102 L HA -0.230 4.112 4.340 0.003 0.000 0.208 102 L C 2.722 179.660 176.870 0.114 0.000 1.077 102 L CA 1.775 56.693 54.840 0.130 0.000 0.747 102 L CB -0.775 41.298 42.059 0.023 0.000 0.896 102 L HN 0.144 nan 8.230 nan 0.000 0.432 103 R N 0.296 120.825 120.500 0.049 0.000 2.081 103 R HA -0.224 4.118 4.340 0.003 0.000 0.235 103 R C 2.449 178.708 176.300 -0.069 0.000 1.131 103 R CA 1.625 57.733 56.100 0.013 0.000 0.960 103 R CB -0.088 30.222 30.300 0.017 0.000 0.856 103 R HN 0.073 nan 8.270 nan 0.000 0.436 104 R N 0.294 120.728 120.500 -0.109 0.000 2.090 104 R HA 0.059 4.401 4.340 0.003 0.000 0.228 104 R C 1.971 178.142 176.300 -0.214 0.000 1.110 104 R CA 1.593 57.602 56.100 -0.151 0.000 0.973 104 R CB -0.485 29.719 30.300 -0.159 0.000 0.869 104 R HN 0.362 nan 8.270 nan 0.000 0.440 105 A N 0.113 122.750 122.820 -0.305 0.000 1.898 105 A HA -0.203 4.119 4.320 0.003 0.000 0.216 105 A C 2.092 179.550 177.584 -0.210 0.000 1.181 105 A CA 1.512 53.371 52.037 -0.296 0.000 0.620 105 A CB -0.611 18.181 19.000 -0.346 0.000 0.819 105 A HN 0.530 nan 8.150 nan 0.000 0.442 106 Q N -0.987 118.654 119.800 -0.265 0.000 2.084 106 Q HA -0.238 4.104 4.340 0.003 0.000 0.202 106 Q C 2.169 178.040 176.000 -0.214 0.000 0.978 106 Q CA 1.616 57.197 55.803 -0.370 0.000 0.844 106 Q CB -0.145 28.240 28.738 -0.589 0.000 0.898 106 Q HN 0.633 nan 8.270 nan 0.000 0.426 107 Q N 0.423 120.127 119.800 -0.161 0.000 2.084 107 Q HA -0.215 4.127 4.340 0.003 0.000 0.202 107 Q C 1.834 177.777 176.000 -0.094 0.000 0.978 107 Q CA 1.643 57.380 55.803 -0.110 0.000 0.844 107 Q CB -0.245 28.440 28.738 -0.088 0.000 0.898 107 Q HN 0.561 nan 8.270 nan 0.000 0.426 108 E N -0.007 120.132 120.200 -0.102 0.000 2.077 108 E HA -0.140 4.212 4.350 0.003 0.000 0.193 108 E C 1.602 178.167 176.600 -0.057 0.000 0.989 108 E CA 1.442 57.797 56.400 -0.075 0.000 0.800 108 E CB 0.192 29.842 29.700 -0.083 0.000 0.746 108 E HN 0.237 nan 8.360 nan 0.000 0.452 109 T N 0.687 115.198 114.554 -0.072 0.000 2.881 109 T HA -0.124 4.228 4.350 0.003 0.000 0.270 109 T C 1.585 176.253 174.700 -0.053 0.000 1.068 109 T CA 1.244 63.313 62.100 -0.052 0.000 1.131 109 T CB -0.043 68.784 68.868 -0.068 0.000 0.871 109 T HN 0.279 nan 8.240 nan 0.000 0.479 110 Q N -0.133 119.626 119.800 -0.069 0.000 2.396 110 Q HA 0.173 4.516 4.340 0.003 0.000 0.209 110 Q C 1.050 177.024 176.000 -0.043 0.000 0.906 110 Q CA 0.228 55.995 55.803 -0.060 0.000 0.927 110 Q CB 0.392 29.085 28.738 -0.074 0.000 1.069 110 Q HN 0.577 nan 8.270 nan 0.000 0.523 111 Q N 0.000 119.776 119.800 -0.041 0.000 2.315 111 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 111 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 111 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481