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 3kif_1_J DATA FIRST_RESID 13 DATA SEQUENCE NWMGRAKEIG NGGWDQFQFL FFDPNGYLYA VSNDKLYKAS PPQSDTDNWI DATA SEQUENCE ARATEIGSGG WSGFKFLFFH PNGYLYAVRG QRFYKALPPV SNQ 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.590 175.510 0.133 0.000 1.280 13 N CA 0.000 53.108 53.050 0.096 0.000 0.885 13 N CB 0.000 38.536 38.487 0.082 0.000 1.341 14 W N 2.079 123.375 121.300 -0.007 0.000 2.333 14 W HA 0.107 4.767 4.660 0.000 0.000 0.316 14 W C 2.128 178.641 176.519 -0.011 0.000 1.215 14 W CA 1.896 59.236 57.345 -0.009 0.000 1.278 14 W CB -0.040 29.415 29.460 -0.009 0.000 1.154 14 W HN 0.033 nan 8.180 nan 0.000 0.486 15 M N 0.081 119.814 119.600 0.222 0.000 2.149 15 M HA -0.129 4.351 4.480 0.000 0.000 0.261 15 M C 2.155 178.380 176.300 -0.125 0.000 1.064 15 M CA 1.947 57.265 55.300 0.029 0.000 1.102 15 M CB -1.770 30.910 32.600 0.133 0.000 1.369 15 M HN 0.273 nan 8.290 nan 0.000 0.408 16 G N 0.821 109.578 108.800 -0.072 0.000 2.402 16 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 16 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 16 G C 1.406 176.227 174.900 -0.132 0.000 1.162 16 G CA 0.565 45.618 45.100 -0.078 0.000 0.777 16 G HN 0.611 nan 8.290 nan 0.000 0.539 17 R N 0.357 120.751 120.500 -0.177 0.000 2.319 17 R HA 0.559 4.899 4.340 0.000 0.000 0.204 17 R C 0.906 177.005 176.300 -0.335 0.000 0.954 17 R CA 0.401 56.375 56.100 -0.210 0.000 1.066 17 R CB -0.055 30.148 30.300 -0.161 0.000 0.991 17 R HN 0.209 nan 8.270 nan 0.000 0.486 18 A N 1.929 124.471 122.820 -0.462 0.000 2.340 18 A HA 0.255 4.575 4.320 0.000 0.000 0.268 18 A C -0.457 176.922 177.584 -0.341 0.000 1.100 18 A CA -0.589 51.085 52.037 -0.606 0.000 0.803 18 A CB 0.581 19.020 19.000 -0.934 0.000 1.043 18 A HN 0.317 nan 8.150 nan 0.000 0.488 19 K N 1.712 121.942 120.400 -0.284 0.000 2.297 19 K HA 0.168 4.488 4.320 0.000 0.000 0.286 19 K C -0.093 176.406 176.600 -0.168 0.000 1.053 19 K CA 0.114 56.293 56.287 -0.181 0.000 0.940 19 K CB 0.542 32.961 32.500 -0.135 0.000 1.019 19 K HN 0.683 nan 8.250 nan 0.000 0.475 20 E N 5.191 125.315 120.200 -0.127 0.000 2.129 20 E HA 0.071 4.421 4.350 0.000 0.000 0.283 20 E C 0.221 176.765 176.600 -0.094 0.000 1.080 20 E CA -0.119 56.217 56.400 -0.106 0.000 0.867 20 E CB 0.308 29.968 29.700 -0.067 0.000 1.056 20 E HN 0.714 nan 8.360 nan 0.000 0.404 21 I N 1.002 121.489 120.570 -0.139 0.000 4.018 21 I HA 0.470 4.640 4.170 0.000 0.000 0.337 21 I C 0.548 176.600 176.117 -0.108 0.000 1.327 21 I CA -0.485 60.741 61.300 -0.123 0.000 1.100 21 I CB 0.852 38.758 38.000 -0.157 0.000 1.025 21 I HN 0.353 nan 8.210 nan 0.000 0.396 22 G N 1.032 109.769 108.800 -0.105 0.000 2.579 22 G HA2 0.197 4.157 3.960 0.000 0.000 0.292 22 G HA3 0.197 4.157 3.960 0.000 0.000 0.292 22 G C -1.100 173.924 174.900 0.207 0.000 1.484 22 G CA -0.386 44.796 45.100 0.137 0.000 0.813 22 G HN -0.023 nan 8.290 nan 0.000 0.515 23 N N -0.946 117.957 118.700 0.338 0.000 2.143 23 N HA 0.360 5.100 4.740 0.000 0.000 0.222 23 N C 0.459 176.101 175.510 0.220 0.000 1.264 23 N CA 0.811 53.998 53.050 0.229 0.000 0.897 23 N CB 1.240 39.806 38.487 0.133 0.000 1.092 23 N HN 1.093 nan 8.380 nan 0.000 0.516 24 G N -2.799 106.149 108.800 0.248 0.000 2.623 24 G HA2 0.472 4.433 3.960 0.000 0.000 0.290 24 G HA3 0.472 4.433 3.960 0.000 0.000 0.290 24 G C 0.287 175.145 174.900 -0.070 0.000 1.437 24 G CA -0.052 45.118 45.100 0.118 0.000 0.798 24 G HN 0.415 nan 8.290 nan 0.000 0.488 25 G N -1.320 107.392 108.800 -0.147 0.000 2.205 25 G HA2 -0.319 3.641 3.960 0.000 0.000 0.261 25 G HA3 -0.319 3.641 3.960 0.000 0.000 0.261 25 G C 1.088 175.666 174.900 -0.538 0.000 0.980 25 G CA 1.063 45.944 45.100 -0.366 0.000 0.632 25 G HN 0.799 nan 8.290 nan 0.000 0.533 26 W N 1.988 123.316 121.300 0.046 0.000 2.525 26 W HA 0.119 4.779 4.660 -0.000 0.000 0.259 26 W C 2.324 178.917 176.519 0.122 0.000 1.253 26 W CA 1.125 58.574 57.345 0.173 0.000 1.262 26 W CB -0.048 29.501 29.460 0.149 0.000 1.122 26 W HN 0.574 nan 8.180 nan 0.000 0.607 27 D N 0.779 121.242 120.400 0.104 0.000 2.277 27 D HA -0.207 4.433 4.640 0.000 0.000 0.208 27 D C 1.702 177.973 176.300 -0.047 0.000 0.962 27 D CA 1.200 55.237 54.000 0.062 0.000 0.865 27 D CB -0.782 40.035 40.800 0.029 0.000 0.939 27 D HN 0.448 nan 8.370 nan 0.000 0.510 28 Q N 0.057 119.703 119.800 -0.258 0.000 2.291 28 Q HA -0.066 4.274 4.340 0.000 0.000 0.205 28 Q C 0.118 175.968 176.000 -0.250 0.000 0.970 28 Q CA 0.271 55.876 55.803 -0.329 0.000 0.876 28 Q CB -0.428 27.996 28.738 -0.522 0.000 0.935 28 Q HN 0.110 nan 8.270 nan 0.000 0.455 29 F N 1.750 121.730 119.950 0.050 0.000 2.429 29 F HA 0.110 4.637 4.527 0.000 0.000 0.348 29 F C 1.516 177.368 175.800 0.087 0.000 1.109 29 F CA -0.295 57.769 58.000 0.107 0.000 1.232 29 F CB 0.952 40.042 39.000 0.150 0.000 1.157 29 F HN 0.051 nan 8.300 nan 0.000 0.564 30 Q N 1.316 121.307 119.800 0.318 0.000 2.391 30 Q HA 0.196 4.536 4.340 0.000 0.000 0.211 30 Q C -0.839 175.040 176.000 -0.202 0.000 0.908 30 Q CA 0.657 56.479 55.803 0.032 0.000 0.920 30 Q CB 0.419 29.173 28.738 0.027 0.000 1.056 30 Q HN 0.555 nan 8.270 nan 0.000 0.523 31 F N -0.214 119.945 119.950 0.349 0.000 2.626 31 F HA 0.573 5.100 4.527 0.000 0.000 0.311 31 F C -1.130 174.914 175.800 0.407 0.000 1.088 31 F CA -1.047 57.167 58.000 0.356 0.000 0.949 31 F CB 2.145 41.385 39.000 0.400 0.000 1.322 31 F HN -0.103 nan 8.300 nan 0.000 0.461 32 L N 3.922 125.556 121.223 0.686 0.000 2.830 32 L HA 0.608 4.949 4.340 0.000 0.000 0.259 32 L C -1.936 175.151 176.870 0.360 0.000 0.943 32 L CA -0.334 54.688 54.840 0.302 0.000 0.997 32 L CB 1.160 43.259 42.059 0.068 0.000 1.427 32 L HN 0.502 nan 8.230 nan 0.000 0.456 33 F N 2.208 122.127 119.950 -0.052 0.000 2.741 33 F HA 0.719 5.246 4.527 0.000 0.000 0.311 33 F C -1.719 173.998 175.800 -0.138 0.000 1.149 33 F CA -1.436 56.540 58.000 -0.039 0.000 0.930 33 F CB 0.622 39.731 39.000 0.182 0.000 1.312 33 F HN 0.146 nan 8.300 nan 0.000 0.450 34 F N 1.497 121.610 119.950 0.271 0.000 2.399 34 F HA 0.460 4.987 4.527 0.000 0.000 0.328 34 F C 0.373 176.273 175.800 0.167 0.000 1.084 34 F CA -0.342 57.760 58.000 0.170 0.000 1.053 34 F CB 0.964 40.032 39.000 0.115 0.000 1.209 34 F HN 0.643 nan 8.300 nan 0.000 0.502 35 D N 1.580 122.045 120.400 0.108 0.000 2.387 35 D HA 0.302 4.942 4.640 0.000 0.000 0.255 35 D C -2.313 173.918 176.300 -0.114 0.000 1.081 35 D CA -2.338 51.308 54.000 -0.590 0.000 0.994 35 D CB 0.556 40.632 40.800 -1.207 0.000 1.127 35 D HN 0.102 nan 8.370 nan 0.000 0.513 36 P HA -0.046 nan 4.420 nan 0.000 0.225 36 P C 0.278 177.588 177.300 0.016 0.000 1.148 36 P CA 1.023 64.125 63.100 0.003 0.000 0.779 36 P CB -0.041 31.677 31.700 0.031 0.000 0.780 37 N N -1.245 117.482 118.700 0.044 0.000 2.467 37 N HA 0.132 4.872 4.740 0.000 0.000 0.184 37 N C 1.066 176.595 175.510 0.032 0.000 1.106 37 N CA 0.666 53.771 53.050 0.092 0.000 0.892 37 N CB -0.178 38.444 38.487 0.224 0.000 0.969 37 N HN 0.068 nan 8.380 nan 0.000 0.454 38 G N -0.121 108.707 108.800 0.047 0.000 2.137 38 G HA2 -0.295 3.665 3.960 0.000 0.000 0.237 38 G HA3 -0.295 3.665 3.960 0.000 0.000 0.237 38 G C -0.470 174.491 174.900 0.102 0.000 1.002 38 G CA -0.358 44.727 45.100 -0.025 0.000 0.702 38 G HN 0.303 nan 8.290 nan 0.000 0.515 39 Y N -1.205 119.235 120.300 0.234 0.000 2.304 39 Y HA 0.556 5.106 4.550 0.000 0.000 0.327 39 Y C 0.727 176.815 175.900 0.314 0.000 1.209 39 Y CA -0.801 57.440 58.100 0.234 0.000 1.299 39 Y CB 1.098 39.627 38.460 0.115 0.000 1.249 39 Y HN 0.207 nan 8.280 nan 0.000 0.519 40 L N 3.765 125.182 121.223 0.323 0.000 2.292 40 L HA 0.379 4.719 4.340 0.000 0.000 0.284 40 L C -1.602 175.268 176.870 -0.000 0.000 1.065 40 L CA -0.859 53.977 54.840 -0.006 0.000 0.806 40 L CB -0.091 41.878 42.059 -0.150 0.000 1.175 40 L HN 0.430 nan 8.230 nan 0.000 0.431 41 Y N 3.622 123.672 120.300 -0.417 0.000 2.409 41 Y HA 0.782 5.332 4.550 0.000 0.000 0.339 41 Y C 0.140 175.793 175.900 -0.412 0.000 1.033 41 Y CA -0.374 57.445 58.100 -0.469 0.000 1.094 41 Y CB 2.076 39.917 38.460 -1.031 0.000 1.210 41 Y HN 0.754 nan 8.280 nan 0.000 0.456 42 A N 2.179 125.049 122.820 0.085 0.000 2.486 42 A HA 0.807 5.127 4.320 0.000 0.000 0.300 42 A C -1.880 175.957 177.584 0.423 0.000 1.048 42 A CA -0.689 51.426 52.037 0.130 0.000 0.696 42 A CB 1.199 20.073 19.000 -0.209 0.000 1.278 42 A HN 0.459 nan 8.150 nan 0.000 0.405 43 V N 1.292 121.555 119.914 0.583 0.000 2.459 43 V HA 0.831 4.951 4.120 0.000 0.000 0.295 43 V C 0.148 176.662 176.094 0.700 0.000 1.029 43 V CA -0.172 62.507 62.300 0.632 0.000 0.874 43 V CB 1.603 33.866 31.823 0.733 0.000 0.985 43 V HN 1.107 nan 8.190 nan 0.000 0.438 44 S N 3.968 120.041 115.700 0.623 0.000 2.543 44 S HA 0.389 4.859 4.470 0.000 0.000 0.273 44 S C -0.148 174.664 174.600 0.353 0.000 1.152 44 S CA -0.667 57.799 58.200 0.444 0.000 0.910 44 S CB 0.978 64.395 63.200 0.362 0.000 1.105 44 S HN 0.854 nan 8.310 nan 0.000 0.465 45 N N 2.917 121.745 118.700 0.212 0.000 2.701 45 N HA -0.208 4.533 4.740 0.000 0.000 0.250 45 N C 0.090 175.725 175.510 0.208 0.000 1.046 45 N CA 1.681 54.835 53.050 0.173 0.000 0.733 45 N CB -1.192 37.377 38.487 0.137 0.000 0.973 45 N HN 0.956 nan 8.380 nan 0.000 0.541 46 D N -2.223 118.339 120.400 0.271 0.000 3.006 46 D HA -0.165 4.475 4.640 0.000 0.000 0.205 46 D C -0.504 176.019 176.300 0.371 0.000 1.075 46 D CA 1.572 55.757 54.000 0.309 0.000 1.000 46 D CB -0.622 40.296 40.800 0.197 0.000 1.097 46 D HN 0.651 nan 8.370 nan 0.000 0.426 47 K N -0.272 120.298 120.400 0.283 0.000 2.156 47 K HA 0.640 4.960 4.320 0.000 0.000 0.250 47 K C -0.647 175.867 176.600 -0.143 0.000 0.955 47 K CA -1.071 55.243 56.287 0.046 0.000 0.855 47 K CB 1.961 34.358 32.500 -0.172 0.000 1.101 47 K HN 0.005 nan 8.250 nan 0.000 0.434 48 L N 2.787 123.672 121.223 -0.563 0.000 2.296 48 L HA 0.433 4.773 4.340 0.000 0.000 0.286 48 L C -1.701 174.822 176.870 -0.579 0.000 1.023 48 L CA -0.167 54.306 54.840 -0.612 0.000 0.812 48 L CB 0.429 41.708 42.059 -1.299 0.000 1.223 48 L HN 0.486 nan 8.230 nan 0.000 0.421 49 Y N 3.917 124.151 120.300 -0.111 0.000 2.536 49 Y HA 0.682 5.232 4.550 0.000 0.000 0.347 49 Y C -0.307 175.465 175.900 -0.213 0.000 1.000 49 Y CA -0.795 57.220 58.100 -0.142 0.000 1.051 49 Y CB 1.981 40.417 38.460 -0.041 0.000 1.259 49 Y HN 0.503 nan 8.280 nan 0.000 0.468 50 K N 1.727 122.018 120.400 -0.181 0.000 2.561 50 K HA 0.876 5.196 4.320 0.000 0.000 0.254 50 K C -2.002 174.464 176.600 -0.223 0.000 0.942 50 K CA -0.428 55.641 56.287 -0.363 0.000 0.818 50 K CB 1.732 33.823 32.500 -0.681 0.000 1.306 50 K HN 0.876 nan 8.250 nan 0.000 0.435 51 A N 1.397 124.241 122.820 0.040 0.000 2.544 51 A HA 0.482 4.802 4.320 0.000 0.000 0.291 51 A C -1.200 176.637 177.584 0.423 0.000 1.055 51 A CA -0.602 51.505 52.037 0.116 0.000 0.651 51 A CB 0.830 19.646 19.000 -0.307 0.000 1.296 51 A HN 0.801 nan 8.150 nan 0.000 0.431 52 S N 1.289 117.160 115.700 0.285 0.000 2.572 52 S HA 0.569 5.039 4.470 0.000 0.000 0.279 52 S C -2.217 172.588 174.600 0.341 0.000 1.341 52 S CA -0.707 57.561 58.200 0.113 0.000 1.043 52 S CB 0.056 63.219 63.200 -0.062 0.000 0.887 52 S HN 0.600 nan 8.310 nan 0.000 0.516 53 P HA 0.215 nan 4.420 nan 0.000 0.269 53 P C -2.302 175.106 177.300 0.181 0.000 1.211 53 P CA -1.015 62.181 63.100 0.160 0.000 0.781 53 P CB -0.669 31.124 31.700 0.156 0.000 0.877 54 P HA 0.201 nan 4.420 nan 0.000 0.284 54 P C -0.142 177.195 177.300 0.062 0.000 1.292 54 P CA -0.088 63.134 63.100 0.204 0.000 0.800 54 P CB 0.966 32.827 31.700 0.267 0.000 1.188 55 Q N -1.615 118.226 119.800 0.067 0.000 2.113 55 Q HA 0.281 4.621 4.340 0.000 0.000 0.225 55 Q C 0.163 176.168 176.000 0.008 0.000 0.786 55 Q CA -0.236 55.579 55.803 0.020 0.000 0.989 55 Q CB 0.573 29.323 28.738 0.020 0.000 1.174 55 Q HN 0.531 nan 8.270 nan 0.000 0.470 56 S N -0.618 115.100 115.700 0.029 0.000 2.587 56 S HA 0.208 4.678 4.470 0.000 0.000 0.269 56 S C -0.618 174.013 174.600 0.052 0.000 1.154 56 S CA -0.556 57.657 58.200 0.023 0.000 0.824 56 S CB 1.129 64.345 63.200 0.026 0.000 1.118 56 S HN -0.048 nan 8.310 nan 0.000 0.462 57 D N 1.461 121.889 120.400 0.046 0.000 2.393 57 D HA -0.026 4.614 4.640 0.000 0.000 0.220 57 D C 1.625 177.982 176.300 0.095 0.000 0.974 57 D CA 1.939 55.986 54.000 0.078 0.000 0.931 57 D CB -0.372 40.463 40.800 0.058 0.000 0.889 57 D HN 0.793 nan 8.370 nan 0.000 0.512 58 T N -2.971 111.631 114.554 0.080 0.000 3.023 58 T HA -0.015 4.335 4.350 0.000 0.000 0.253 58 T C 0.723 175.479 174.700 0.094 0.000 1.038 58 T CA -0.452 61.693 62.100 0.075 0.000 0.962 58 T CB 0.479 69.377 68.868 0.050 0.000 1.018 58 T HN -0.215 nan 8.240 nan 0.000 0.521 59 D N 3.522 123.995 120.400 0.121 0.000 2.455 59 D HA 0.045 4.685 4.640 0.000 0.000 0.234 59 D C -0.032 176.398 176.300 0.217 0.000 1.224 59 D CA -0.160 53.932 54.000 0.154 0.000 0.999 59 D CB -0.407 40.496 40.800 0.172 0.000 1.072 59 D HN 0.156 nan 8.370 nan 0.000 0.514 60 N N 3.659 122.454 118.700 0.158 0.000 2.484 60 N HA -0.147 4.593 4.740 0.000 0.000 0.295 60 N C 0.964 176.587 175.510 0.188 0.000 1.240 60 N CA -0.042 53.101 53.050 0.155 0.000 1.085 60 N CB -0.316 38.213 38.487 0.070 0.000 1.465 60 N HN 0.563 nan 8.380 nan 0.000 0.496 61 W N 4.042 125.413 121.300 0.117 0.000 2.355 61 W HA -0.153 4.507 4.660 0.000 0.000 0.309 61 W C 1.908 178.431 176.519 0.007 0.000 1.206 61 W CA 0.959 58.373 57.345 0.115 0.000 1.284 61 W CB -0.237 29.402 29.460 0.299 0.000 1.145 61 W HN 0.562 nan 8.180 nan 0.000 0.502 62 I N 0.799 121.429 120.570 0.099 0.000 2.546 62 I HA -0.088 4.082 4.170 0.000 0.000 0.255 62 I C 2.208 178.173 176.117 -0.253 0.000 1.163 62 I CA 1.882 63.061 61.300 -0.202 0.000 1.457 62 I CB -0.493 37.417 38.000 -0.150 0.000 1.092 62 I HN 0.022 nan 8.210 nan 0.000 0.434 63 A N 1.276 124.013 122.820 -0.138 0.000 2.119 63 A HA -0.100 4.220 4.320 0.000 0.000 0.217 63 A C 2.182 179.688 177.584 -0.130 0.000 1.153 63 A CA 1.241 53.213 52.037 -0.107 0.000 0.692 63 A CB -0.557 18.411 19.000 -0.053 0.000 0.799 63 A HN 0.651 nan 8.150 nan 0.000 0.458 64 R N -1.185 119.200 120.500 -0.192 0.000 2.432 64 R HA 0.573 4.913 4.340 0.000 0.000 0.260 64 R C 0.504 176.608 176.300 -0.327 0.000 0.935 64 R CA 0.452 56.431 56.100 -0.201 0.000 1.080 64 R CB -0.144 30.074 30.300 -0.136 0.000 1.155 64 R HN 0.204 nan 8.270 nan 0.000 0.531 65 A N 1.410 123.928 122.820 -0.504 0.000 2.401 65 A HA 0.340 4.660 4.320 0.000 0.000 0.259 65 A C -0.162 177.281 177.584 -0.236 0.000 1.103 65 A CA -0.245 51.437 52.037 -0.590 0.000 0.789 65 A CB 0.555 18.962 19.000 -0.988 0.000 1.035 65 A HN 0.277 nan 8.150 nan 0.000 0.491 66 T N 2.095 116.532 114.554 -0.195 0.000 2.851 66 T HA 0.168 4.518 4.350 0.000 0.000 0.298 66 T C 0.341 174.978 174.700 -0.107 0.000 0.977 66 T CA -0.001 62.026 62.100 -0.122 0.000 1.126 66 T CB 0.519 69.305 68.868 -0.136 0.000 0.916 66 T HN 0.681 nan 8.240 nan 0.000 0.529 67 E N 3.417 123.551 120.200 -0.109 0.000 1.932 67 E HA 0.114 4.464 4.350 0.000 0.000 0.275 67 E C 0.986 177.443 176.600 -0.237 0.000 1.159 67 E CA -0.269 55.958 56.400 -0.288 0.000 0.905 67 E CB -0.000 29.561 29.700 -0.232 0.000 1.059 67 E HN 0.728 nan 8.360 nan 0.000 0.400 68 I N 0.973 121.378 120.570 -0.276 0.000 3.603 68 I HA 0.355 4.525 4.170 0.000 0.000 0.297 68 I C 0.759 176.776 176.117 -0.165 0.000 1.269 68 I CA -0.255 60.928 61.300 -0.195 0.000 1.361 68 I CB 0.663 38.551 38.000 -0.187 0.000 1.063 68 I HN 0.279 nan 8.210 nan 0.000 0.448 69 G N 0.803 109.446 108.800 -0.262 0.000 2.723 69 G HA2 0.427 4.387 3.960 0.000 0.000 0.295 69 G HA3 0.427 4.387 3.960 0.000 0.000 0.295 69 G C 0.065 174.978 174.900 0.023 0.000 1.464 69 G CA 0.067 45.126 45.100 -0.068 0.000 1.012 69 G HN 0.160 nan 8.290 nan 0.000 0.522 70 S N 0.844 116.663 115.700 0.199 0.000 2.559 70 S HA 0.606 5.076 4.470 0.000 0.000 0.226 70 S C 0.847 175.559 174.600 0.186 0.000 1.000 70 S CA 0.211 58.480 58.200 0.115 0.000 0.948 70 S CB 0.687 63.916 63.200 0.049 0.000 0.870 70 S HN 1.514 nan 8.310 nan 0.000 0.497 71 G N -1.185 107.798 108.800 0.305 0.000 2.667 71 G HA2 0.513 4.474 3.960 0.000 0.000 0.294 71 G HA3 0.513 4.474 3.960 0.000 0.000 0.294 71 G C 0.390 175.324 174.900 0.057 0.000 1.467 71 G CA -0.030 45.179 45.100 0.182 0.000 0.852 71 G HN 1.094 nan 8.290 nan 0.000 0.521 72 G N -1.000 107.800 108.800 -0.001 0.000 2.153 72 G HA2 -0.315 3.645 3.960 0.000 0.000 0.252 72 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 72 G C 0.890 175.657 174.900 -0.220 0.000 0.994 72 G CA 1.140 46.136 45.100 -0.174 0.000 0.698 72 G HN 0.789 nan 8.290 nan 0.000 0.521 73 W N 0.991 122.403 121.300 0.187 0.000 2.800 73 W HA 0.211 4.871 4.660 0.000 0.000 0.249 73 W C 2.509 179.288 176.519 0.434 0.000 1.294 73 W CA 1.037 58.631 57.345 0.415 0.000 1.402 73 W CB 0.036 29.706 29.460 0.351 0.000 1.126 73 W HN 0.510 nan 8.180 nan 0.000 0.652 74 S N -1.368 114.542 115.700 0.350 0.000 2.562 74 S HA 0.104 4.574 4.470 0.000 0.000 0.221 74 S C 1.800 176.490 174.600 0.149 0.000 0.975 74 S CA 0.636 59.014 58.200 0.297 0.000 0.918 74 S CB -0.383 62.933 63.200 0.193 0.000 0.772 74 S HN 0.193 nan 8.310 nan 0.000 0.531 75 G N 0.292 109.038 108.800 -0.089 0.000 3.088 75 G HA2 0.312 4.272 3.960 0.000 0.000 0.212 75 G HA3 0.312 4.272 3.960 0.000 0.000 0.212 75 G C -0.150 174.594 174.900 -0.261 0.000 1.173 75 G CA -0.410 44.558 45.100 -0.219 0.000 0.779 75 G HN 0.410 nan 8.290 nan 0.000 0.540 76 F N -0.073 119.985 119.950 0.179 0.000 2.385 76 F HA 0.445 4.972 4.527 0.000 0.000 0.336 76 F C 1.398 177.373 175.800 0.291 0.000 1.100 76 F CA -0.957 57.158 58.000 0.192 0.000 1.116 76 F CB 1.756 40.834 39.000 0.130 0.000 1.166 76 F HN -0.226 nan 8.300 nan 0.000 0.511 77 K N 1.802 122.431 120.400 0.381 0.000 2.128 77 K HA 0.130 4.450 4.320 0.000 0.000 0.202 77 K C -0.374 176.173 176.600 -0.088 0.000 1.050 77 K CA 1.007 57.341 56.287 0.078 0.000 0.966 77 K CB 0.150 32.604 32.500 -0.076 0.000 0.759 77 K HN 0.425 nan 8.250 nan 0.000 0.454 78 F N -0.049 120.125 119.950 0.373 0.000 2.563 78 F HA 0.454 4.981 4.527 0.000 0.000 0.316 78 F C -0.617 175.178 175.800 -0.008 0.000 1.076 78 F CA -1.217 56.931 58.000 0.246 0.000 0.921 78 F CB 1.627 40.753 39.000 0.210 0.000 1.209 78 F HN -0.256 nan 8.300 nan 0.000 0.462 79 L N 5.096 126.248 121.223 -0.118 0.000 2.611 79 L HA 0.621 4.961 4.340 0.000 0.000 0.263 79 L C -1.683 174.890 176.870 -0.495 0.000 0.969 79 L CA -0.486 54.056 54.840 -0.497 0.000 0.894 79 L CB 0.898 42.227 42.059 -1.216 0.000 1.229 79 L HN 0.455 nan 8.230 nan 0.000 0.416 80 F N 2.171 121.789 119.950 -0.554 0.000 2.711 80 F HA 0.699 5.226 4.527 0.000 0.000 0.313 80 F C -1.638 174.037 175.800 -0.207 0.000 1.141 80 F CA -1.701 56.040 58.000 -0.432 0.000 0.941 80 F CB 0.821 39.712 39.000 -0.182 0.000 1.349 80 F HN 0.115 nan 8.300 nan 0.000 0.464 81 F N 1.563 121.632 119.950 0.198 0.000 2.421 81 F HA 0.358 4.885 4.527 0.000 0.000 0.337 81 F C 0.606 176.501 175.800 0.158 0.000 1.105 81 F CA -0.432 57.667 58.000 0.165 0.000 1.049 81 F CB 0.771 39.890 39.000 0.198 0.000 1.139 81 F HN 0.613 nan 8.300 nan 0.000 0.479 82 H N 5.630 124.876 119.070 0.292 0.000 2.562 82 H HA 0.158 4.714 4.556 0.000 0.000 0.352 82 H C -1.688 173.792 175.328 0.253 0.000 1.125 82 H CA -1.802 54.348 56.048 0.169 0.000 1.379 82 H CB 1.869 31.766 29.762 0.224 0.000 1.464 82 H HN 0.326 nan 8.280 nan 0.000 0.563 83 P HA -0.180 nan 4.420 nan 0.000 0.220 83 P C 0.623 178.122 177.300 0.331 0.000 1.144 83 P CA 1.211 64.409 63.100 0.164 0.000 0.800 83 P CB 0.150 31.863 31.700 0.022 0.000 0.772 84 N N -0.629 118.468 118.700 0.661 0.000 2.521 84 N HA 0.037 4.777 4.740 0.000 0.000 0.188 84 N C 1.347 177.087 175.510 0.382 0.000 1.146 84 N CA 0.915 54.207 53.050 0.403 0.000 0.893 84 N CB -1.087 37.536 38.487 0.226 0.000 0.975 84 N HN 0.225 nan 8.380 nan 0.000 0.451 85 G N -1.647 107.407 108.800 0.423 0.000 2.175 85 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 85 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 85 G C -0.500 174.671 174.900 0.451 0.000 0.982 85 G CA 0.050 45.350 45.100 0.334 0.000 0.641 85 G HN 0.365 nan 8.290 nan 0.000 0.527 86 Y N -0.361 120.126 120.300 0.313 0.000 2.411 86 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 86 Y C 0.696 176.684 175.900 0.148 0.000 1.186 86 Y CA -0.669 57.541 58.100 0.182 0.000 1.381 86 Y CB 1.080 39.540 38.460 -0.001 0.000 1.273 86 Y HN 0.215 nan 8.280 nan 0.000 0.546 87 L N 5.097 126.259 121.223 -0.102 0.000 2.265 87 L HA 0.362 4.702 4.340 0.000 0.000 0.288 87 L C -1.494 175.167 176.870 -0.349 0.000 1.058 87 L CA -0.649 53.891 54.840 -0.500 0.000 0.809 87 L CB -0.395 41.308 42.059 -0.595 0.000 1.179 87 L HN 0.396 nan 8.230 nan 0.000 0.429 88 Y N 3.846 123.798 120.300 -0.581 0.000 2.352 88 Y HA 0.760 5.310 4.550 0.000 0.000 0.326 88 Y C 0.371 176.019 175.900 -0.421 0.000 1.166 88 Y CA -0.233 57.548 58.100 -0.531 0.000 1.182 88 Y CB 1.828 39.796 38.460 -0.820 0.000 1.216 88 Y HN 0.739 nan 8.280 nan 0.000 0.474 89 A N 1.679 124.562 122.820 0.105 0.000 2.520 89 A HA 0.771 5.091 4.320 0.000 0.000 0.298 89 A C -1.910 176.056 177.584 0.638 0.000 1.051 89 A CA -0.684 51.452 52.037 0.166 0.000 0.690 89 A CB 1.107 19.926 19.000 -0.302 0.000 1.281 89 A HN 0.449 nan 8.150 nan 0.000 0.402 90 V N 1.862 122.157 119.914 0.636 0.000 2.459 90 V HA 0.712 4.832 4.120 0.000 0.000 0.295 90 V C 0.139 176.589 176.094 0.593 0.000 1.029 90 V CA -0.501 62.165 62.300 0.610 0.000 0.874 90 V CB 1.535 33.639 31.823 0.468 0.000 0.985 90 V HN 0.894 nan 8.190 nan 0.000 0.438 91 R N 3.324 124.116 120.500 0.487 0.000 2.500 91 R HA 0.587 4.927 4.340 0.000 0.000 0.299 91 R C 0.550 176.961 176.300 0.184 0.000 1.038 91 R CA 0.564 56.812 56.100 0.247 0.000 0.903 91 R CB 1.300 31.635 30.300 0.059 0.000 1.177 91 R HN 1.095 nan 8.270 nan 0.000 0.455 92 G N 2.699 111.563 108.800 0.107 0.000 2.574 92 G HA2 -0.368 3.592 3.960 0.000 0.000 0.286 92 G HA3 -0.368 3.592 3.960 0.000 0.000 0.286 92 G C 0.492 175.454 174.900 0.104 0.000 1.212 92 G CA 0.248 45.395 45.100 0.078 0.000 0.979 92 G HN 0.584 nan 8.290 nan 0.000 0.557 93 Q N 0.829 120.679 119.800 0.083 0.000 2.226 93 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 93 Q C 1.761 177.815 176.000 0.091 0.000 0.975 93 Q CA 1.448 57.295 55.803 0.072 0.000 0.866 93 Q CB -0.035 28.732 28.738 0.049 0.000 0.915 93 Q HN 0.597 nan 8.270 nan 0.000 0.440 94 R N -0.689 119.892 120.500 0.134 0.000 2.643 94 R HA 0.382 4.722 4.340 0.000 0.000 0.272 94 R C -0.622 175.817 176.300 0.231 0.000 0.995 94 R CA -0.571 55.578 56.100 0.082 0.000 1.032 94 R CB 0.925 31.166 30.300 -0.098 0.000 1.126 94 R HN -0.129 nan 8.270 nan 0.000 0.505 95 F N 1.963 121.819 119.950 -0.158 0.000 2.507 95 F HA 0.494 5.021 4.527 0.000 0.000 0.325 95 F C -1.299 174.384 175.800 -0.195 0.000 1.116 95 F CA -1.562 56.443 58.000 0.009 0.000 0.930 95 F CB 1.003 40.033 39.000 0.051 0.000 1.146 95 F HN 0.397 nan 8.300 nan 0.000 0.447 96 Y N 2.319 122.677 120.300 0.097 0.000 2.644 96 Y HA 0.612 5.162 4.550 0.000 0.000 0.338 96 Y C -1.047 174.584 175.900 -0.447 0.000 1.119 96 Y CA -1.308 56.688 58.100 -0.174 0.000 1.060 96 Y CB 1.960 40.397 38.460 -0.040 0.000 1.294 96 Y HN 0.467 nan 8.280 nan 0.000 0.472 97 K N 0.194 120.417 120.400 -0.295 0.000 2.568 97 K HA 1.009 5.329 4.320 0.000 0.000 0.273 97 K C -1.763 174.710 176.600 -0.212 0.000 0.951 97 K CA -0.902 55.055 56.287 -0.550 0.000 0.854 97 K CB 2.530 34.254 32.500 -1.294 0.000 1.424 97 K HN 0.998 nan 8.250 nan 0.000 0.427 98 A N 1.349 124.101 122.820 -0.113 0.000 2.549 98 A HA 0.452 4.772 4.320 0.000 0.000 0.291 98 A C -1.561 175.854 177.584 -0.282 0.000 1.034 98 A CA -1.086 50.915 52.037 -0.061 0.000 0.655 98 A CB 0.681 19.640 19.000 -0.067 0.000 1.299 98 A HN 0.622 nan 8.150 nan 0.000 0.427 99 L N 2.361 123.271 121.223 -0.521 0.000 2.514 99 L HA 0.242 4.582 4.340 0.000 0.000 0.280 99 L C -1.460 175.318 176.870 -0.154 0.000 1.223 99 L CA -1.045 53.513 54.840 -0.469 0.000 0.864 99 L CB 0.257 42.056 42.059 -0.433 0.000 1.118 99 L HN 0.590 nan 8.230 nan 0.000 0.494 100 P HA 0.175 nan 4.420 nan 0.000 0.272 100 P C -2.574 174.770 177.300 0.072 0.000 1.240 100 P CA -1.043 62.098 63.100 0.068 0.000 0.791 100 P CB -0.263 31.592 31.700 0.259 0.000 0.978 101 P HA 0.154 nan 4.420 nan 0.000 0.278 101 P C 0.033 177.349 177.300 0.026 0.000 1.266 101 P CA -0.328 62.810 63.100 0.062 0.000 0.807 101 P CB 1.061 32.825 31.700 0.106 0.000 1.094 102 V N -0.954 118.957 119.914 -0.004 0.000 3.432 102 V HA 0.203 4.323 4.120 0.000 0.000 0.298 102 V C 0.423 176.486 176.094 -0.052 0.000 1.464 102 V CA 0.648 62.926 62.300 -0.036 0.000 1.046 102 V CB 0.292 32.093 31.823 -0.037 0.000 0.887 102 V HN 0.875 nan 8.190 nan 0.000 0.441 103 S N -0.108 115.570 115.700 -0.038 0.000 2.565 103 S HA 0.198 4.668 4.470 0.000 0.000 0.274 103 S C 0.308 174.895 174.600 -0.021 0.000 1.144 103 S CA -0.009 58.167 58.200 -0.040 0.000 0.849 103 S CB 1.156 64.339 63.200 -0.027 0.000 1.103 103 S HN 0.505 nan 8.310 nan 0.000 0.455 104 N N 2.297 120.981 118.700 -0.027 0.000 2.461 104 N HA 0.074 4.814 4.740 0.000 0.000 0.188 104 N C 0.510 176.028 175.510 0.013 0.000 1.134 104 N CA -0.174 52.878 53.050 0.003 0.000 0.878 104 N CB -0.043 38.436 38.487 -0.013 0.000 0.972 104 N HN 0.729 nan 8.380 nan 0.000 0.456 105 Q N 0.000 119.801 119.800 0.001 0.000 2.315 105 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 105 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 105 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 105 Q HN 0.000 nan 8.270 nan 0.000 0.481