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 1jr0_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.701 174.700 0.001 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.873 68.868 0.009 0.000 0.612 2 P HA 0.360 nan 4.420 nan 0.000 0.272 2 P C 0.072 177.372 177.300 0.001 0.000 1.223 2 P CA -0.227 62.874 63.100 0.001 0.000 0.784 2 P CB 0.670 32.374 31.700 0.008 0.000 0.923 3 Q N 0.356 120.155 119.800 -0.003 0.000 2.319 3 Q HA 0.088 4.428 4.340 -0.000 0.000 0.209 3 Q C -0.073 175.924 176.000 -0.006 0.000 0.884 3 Q CA 0.259 56.059 55.803 -0.004 0.000 0.938 3 Q CB 0.208 28.943 28.738 -0.005 0.000 1.098 3 Q HN 0.688 nan 8.270 nan 0.000 0.517 4 N N -1.726 116.970 118.700 -0.008 0.000 2.927 4 N HA 0.148 4.888 4.740 -0.000 0.000 0.248 4 N C -0.056 175.445 175.510 -0.015 0.000 1.443 4 N CA -0.652 52.391 53.050 -0.012 0.000 0.870 4 N CB 0.288 38.767 38.487 -0.014 0.000 1.444 4 N HN -0.102 nan 8.380 nan 0.000 0.519 5 I N -0.413 120.142 120.570 -0.024 0.000 2.394 5 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 5 I C 1.013 177.106 176.117 -0.039 0.000 1.136 5 I CA 1.507 62.786 61.300 -0.035 0.000 1.425 5 I CB -0.076 37.895 38.000 -0.048 0.000 1.079 5 I HN 0.728 nan 8.210 nan 0.000 0.425 6 T N 0.531 115.064 114.554 -0.035 0.000 2.737 6 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 6 T C 1.437 176.120 174.700 -0.027 0.000 1.038 6 T CA 1.664 63.742 62.100 -0.037 0.000 1.144 6 T CB -0.273 68.575 68.868 -0.033 0.000 0.866 6 T HN 0.387 nan 8.240 nan 0.000 0.434 7 D N 0.943 121.331 120.400 -0.020 0.000 2.144 7 D HA 0.011 4.651 4.640 -0.000 0.000 0.200 7 D C 2.060 178.358 176.300 -0.004 0.000 0.978 7 D CA 0.406 54.396 54.000 -0.016 0.000 0.833 7 D CB -0.478 40.313 40.800 -0.015 0.000 0.961 7 D HN 0.248 nan 8.370 nan 0.000 0.470 8 L N 0.203 121.431 121.223 0.008 0.000 2.012 8 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 8 L C 2.471 179.400 176.870 0.099 0.000 1.073 8 L CA 1.394 56.265 54.840 0.052 0.000 0.748 8 L CB -0.271 41.812 42.059 0.041 0.000 0.891 8 L HN 0.107 nan 8.230 nan 0.000 0.431 9 c N 0.031 118.644 118.600 0.021 0.000 2.413 9 c HA -0.137 4.432 4.570 -0.000 0.000 0.277 9 c C 2.994 177.114 174.090 0.049 0.000 1.265 9 c CA 0.834 57.158 56.329 -0.008 0.000 1.752 9 c CB -1.141 41.316 42.510 -0.090 0.000 1.998 9 c HN 0.690 nan 8.230 nan 0.000 0.489 10 A N -0.375 122.452 122.820 0.011 0.000 2.172 10 A HA -0.115 4.204 4.320 -0.000 0.000 0.216 10 A C 1.889 179.439 177.584 -0.057 0.000 1.154 10 A CA 1.300 53.327 52.037 -0.016 0.000 0.701 10 A CB -0.566 18.418 19.000 -0.028 0.000 0.789 10 A HN 0.806 nan 8.150 nan 0.000 0.465 11 E N -1.714 118.441 120.200 -0.076 0.000 2.482 11 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 11 E C -0.834 175.430 176.600 -0.560 0.000 1.047 11 E CA 0.214 56.428 56.400 -0.310 0.000 0.869 11 E CB 0.007 29.467 29.700 -0.400 0.000 0.836 11 E HN 0.772 nan 8.360 nan 0.000 0.520 12 Y N -0.593 119.633 120.300 -0.124 0.000 2.446 12 Y HA 0.288 4.838 4.550 0.000 0.000 0.345 12 Y C 0.135 175.978 175.900 -0.096 0.000 0.984 12 Y CA -1.023 57.025 58.100 -0.086 0.000 1.058 12 Y CB 1.075 39.554 38.460 0.032 0.000 1.220 12 Y HN -0.087 nan 8.280 nan 0.000 0.455 13 H N 0.623 119.838 119.070 0.241 0.000 2.607 13 H HA 0.162 4.718 4.556 -0.000 0.000 0.367 13 H C -0.085 175.389 175.328 0.243 0.000 1.181 13 H CA 0.181 56.337 56.048 0.180 0.000 1.402 13 H CB 0.273 30.116 29.762 0.136 0.000 1.474 13 H HN 0.720 nan 8.280 nan 0.000 0.596 14 N N -0.655 118.230 118.700 0.309 0.000 2.735 14 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 14 N C -0.943 174.680 175.510 0.188 0.000 1.083 14 N CA 0.767 53.958 53.050 0.235 0.000 0.703 14 N CB -0.914 37.740 38.487 0.279 0.000 1.005 14 N HN 0.699 nan 8.380 nan 0.000 0.550 15 T N -2.475 112.119 114.554 0.067 0.000 2.930 15 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 15 T C -0.545 174.108 174.700 -0.079 0.000 1.052 15 T CA -0.868 61.175 62.100 -0.097 0.000 1.017 15 T CB 2.769 71.501 68.868 -0.228 0.000 1.137 15 T HN 0.285 nan 8.240 nan 0.000 0.511 16 Q N 0.376 120.104 119.800 -0.121 0.000 2.522 16 Q HA 0.528 4.867 4.340 -0.000 0.000 0.285 16 Q C -1.657 174.262 176.000 -0.134 0.000 0.982 16 Q CA -1.212 54.518 55.803 -0.122 0.000 0.805 16 Q CB 1.456 30.104 28.738 -0.151 0.000 1.457 16 Q HN 0.554 nan 8.270 nan 0.000 0.394 17 I N 2.372 122.858 120.570 -0.140 0.000 2.365 17 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 17 I C -0.076 175.932 176.117 -0.181 0.000 1.004 17 I CA -0.242 60.986 61.300 -0.119 0.000 1.311 17 I CB 0.691 38.637 38.000 -0.089 0.000 1.401 17 I HN 0.611 nan 8.210 nan 0.000 0.491 18 H N 4.517 123.554 119.070 -0.056 0.000 2.459 18 H HA 0.315 4.871 4.556 0.000 0.000 0.332 18 H C -0.376 174.884 175.328 -0.113 0.000 1.094 18 H CA -0.368 55.656 56.048 -0.040 0.000 1.224 18 H CB 1.656 31.418 29.762 0.000 0.000 1.449 18 H HN 0.409 nan 8.280 nan 0.000 0.484 19 T N 5.295 119.857 114.554 0.013 0.000 2.749 19 T HA 0.142 4.492 4.350 -0.000 0.000 0.287 19 T C 1.241 175.892 174.700 -0.083 0.000 0.970 19 T CA -0.601 61.471 62.100 -0.046 0.000 0.980 19 T CB 0.964 69.812 68.868 -0.034 0.000 0.924 19 T HN 0.293 nan 8.240 nan 0.000 0.456 20 L N 2.154 123.277 121.223 -0.167 0.000 2.349 20 L HA 0.281 4.621 4.340 -0.000 0.000 0.200 20 L C 1.020 177.818 176.870 -0.120 0.000 1.064 20 L CA 0.593 55.275 54.840 -0.262 0.000 0.821 20 L CB -1.015 40.648 42.059 -0.660 0.000 1.027 20 L HN 0.655 nan 8.230 nan 0.000 0.476 21 N N 2.241 120.896 118.700 -0.075 0.000 2.699 21 N HA -0.217 4.522 4.740 -0.000 0.000 0.256 21 N C -0.412 175.117 175.510 0.032 0.000 0.993 21 N CA 1.068 54.111 53.050 -0.012 0.000 0.759 21 N CB -0.792 37.689 38.487 -0.009 0.000 0.906 21 N HN 0.479 nan 8.380 nan 0.000 0.541 22 D N -0.670 119.777 120.400 0.077 0.000 2.648 22 D HA 0.218 4.858 4.640 -0.000 0.000 0.244 22 D C -0.753 175.728 176.300 0.302 0.000 1.244 22 D CA -0.687 53.419 54.000 0.175 0.000 0.772 22 D CB 1.043 41.972 40.800 0.215 0.000 1.379 22 D HN 0.200 nan 8.370 nan 0.000 0.428 23 K N 1.255 121.811 120.400 0.259 0.000 2.219 23 K HA 0.427 4.747 4.320 -0.000 0.000 0.258 23 K C 0.136 176.907 176.600 0.284 0.000 1.008 23 K CA -0.530 55.897 56.287 0.235 0.000 0.928 23 K CB 0.733 33.299 32.500 0.111 0.000 0.983 23 K HN 0.386 nan 8.250 nan 0.000 0.484 24 I N 2.464 123.109 120.570 0.125 0.000 2.618 24 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 24 I C 0.862 177.051 176.117 0.121 0.000 1.146 24 I CA -0.125 61.094 61.300 -0.136 0.000 1.425 24 I CB 0.228 38.217 38.000 -0.019 0.000 1.383 24 I HN 0.692 nan 8.210 nan 0.000 0.562 25 F N 5.196 125.073 119.950 -0.121 0.000 2.317 25 F HA 0.020 4.547 4.527 -0.000 0.000 0.293 25 F C 1.256 177.118 175.800 0.103 0.000 1.085 25 F CA 0.530 58.557 58.000 0.046 0.000 1.390 25 F CB 0.375 39.381 39.000 0.011 0.000 1.077 25 F HN 0.533 nan 8.300 nan 0.000 0.517 26 S N -1.392 114.317 115.700 0.015 0.000 2.556 26 S HA 0.409 4.879 4.470 -0.000 0.000 0.271 26 S C -1.648 172.750 174.600 -0.338 0.000 1.135 26 S CA -0.580 57.482 58.200 -0.230 0.000 0.858 26 S CB 1.551 64.704 63.200 -0.078 0.000 1.114 26 S HN 0.206 nan 8.310 nan 0.000 0.468 27 Y N 1.268 121.149 120.300 -0.697 0.000 2.361 27 Y HA 0.651 5.200 4.550 -0.000 0.000 0.337 27 Y C -0.916 174.793 175.900 -0.317 0.000 0.965 27 Y CA -0.114 57.673 58.100 -0.522 0.000 1.091 27 Y CB 2.174 40.197 38.460 -0.727 0.000 1.182 27 Y HN 0.883 nan 8.280 nan 0.000 0.450 28 T N 6.517 120.597 114.554 -0.790 0.000 2.848 28 T HA 0.409 4.759 4.350 -0.000 0.000 0.285 28 T C -1.395 172.915 174.700 -0.649 0.000 0.995 28 T CA -0.859 60.929 62.100 -0.520 0.000 0.970 28 T CB 1.406 70.099 68.868 -0.292 0.000 0.976 28 T HN 0.723 nan 8.240 nan 0.000 0.441 29 E N 0.967 120.954 120.200 -0.356 0.000 2.340 29 E HA 0.690 5.040 4.350 -0.000 0.000 0.273 29 E C -1.400 175.145 176.600 -0.092 0.000 0.891 29 E CA -0.859 55.413 56.400 -0.213 0.000 0.757 29 E CB 2.087 31.737 29.700 -0.083 0.000 1.231 29 E HN 0.436 nan 8.360 nan 0.000 0.439 30 S N 2.224 117.886 115.700 -0.064 0.000 2.526 30 S HA 0.393 4.863 4.470 -0.000 0.000 0.293 30 S C -0.047 174.543 174.600 -0.016 0.000 1.092 30 S CA -0.796 57.381 58.200 -0.038 0.000 0.980 30 S CB 1.002 64.177 63.200 -0.043 0.000 1.048 30 S HN 0.620 nan 8.310 nan 0.000 0.483 31 L N 2.839 124.057 121.223 -0.009 0.000 2.693 31 L HA 0.723 5.062 4.340 -0.000 0.000 0.235 31 L C 0.773 177.641 176.870 -0.004 0.000 1.127 31 L CA -0.219 54.619 54.840 -0.002 0.000 0.914 31 L CB -0.507 41.554 42.059 0.003 0.000 1.193 31 L HN 0.571 nan 8.230 nan 0.000 0.502 32 A N 0.972 123.787 122.820 -0.008 0.000 2.498 32 A HA 0.536 4.856 4.320 -0.000 0.000 0.239 32 A C 0.988 178.569 177.584 -0.004 0.000 1.068 32 A CA 0.249 52.282 52.037 -0.007 0.000 0.766 32 A CB -0.380 18.614 19.000 -0.010 0.000 1.003 32 A HN 0.444 nan 8.150 nan 0.000 0.497 33 G N 1.015 109.813 108.800 -0.003 0.000 2.340 33 G HA2 0.400 4.360 3.960 -0.000 0.000 0.245 33 G HA3 0.400 4.360 3.960 -0.000 0.000 0.245 33 G C 0.525 175.424 174.900 -0.001 0.000 1.294 33 G CA 0.104 45.204 45.100 -0.001 0.000 0.896 33 G HN 0.924 nan 8.290 nan 0.000 0.522 34 K N 0.417 120.817 120.400 0.001 0.000 3.547 34 K HA -0.142 4.178 4.320 -0.000 0.000 0.309 34 K C 0.766 177.368 176.600 0.002 0.000 1.324 34 K CA 1.160 57.448 56.287 0.003 0.000 0.988 34 K CB -0.901 31.599 32.500 0.001 0.000 1.261 34 K HN 0.614 nan 8.250 nan 0.000 0.444 35 R N 0.965 121.465 120.500 -0.001 0.000 2.734 35 R HA 0.130 4.470 4.340 -0.000 0.000 0.395 35 R C -0.727 175.569 176.300 -0.007 0.000 1.096 35 R CA -0.239 55.859 56.100 -0.004 0.000 1.071 35 R CB 0.482 30.776 30.300 -0.010 0.000 1.348 35 R HN 0.142 nan 8.270 nan 0.000 0.600 36 E N 2.500 122.699 120.200 -0.000 0.000 1.814 36 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 36 E C 0.579 177.180 176.600 0.000 0.000 1.179 36 E CA 0.157 56.556 56.400 -0.001 0.000 0.972 36 E CB 0.266 29.968 29.700 0.004 0.000 1.077 36 E HN 0.291 nan 8.360 nan 0.000 0.417 37 M N -0.781 118.812 119.600 -0.011 0.000 2.683 37 M HA 0.865 5.345 4.480 -0.000 0.000 0.274 37 M C -1.489 174.781 176.300 -0.050 0.000 1.272 37 M CA -1.302 53.990 55.300 -0.013 0.000 0.833 37 M CB 1.903 34.499 32.600 -0.007 0.000 1.708 37 M HN 0.136 nan 8.290 nan 0.000 0.463 38 A N 1.469 124.255 122.820 -0.057 0.000 2.374 38 A HA 0.934 5.254 4.320 -0.000 0.000 0.317 38 A C -1.278 176.226 177.584 -0.134 0.000 1.094 38 A CA -0.804 51.135 52.037 -0.163 0.000 0.765 38 A CB 1.391 20.321 19.000 -0.117 0.000 1.268 38 A HN 0.831 nan 8.150 nan 0.000 0.438 39 I N 2.398 122.826 120.570 -0.236 0.000 2.533 39 I HA 0.467 4.637 4.170 -0.000 0.000 0.290 39 I C -0.574 175.434 176.117 -0.181 0.000 1.056 39 I CA -0.464 60.753 61.300 -0.139 0.000 1.057 39 I CB 1.914 39.843 38.000 -0.119 0.000 1.240 39 I HN 0.720 nan 8.210 nan 0.000 0.423 40 I N 2.285 122.834 120.570 -0.036 0.000 2.740 40 I HA 0.855 5.025 4.170 -0.000 0.000 0.303 40 I C -0.238 175.877 176.117 -0.003 0.000 1.044 40 I CA -0.369 60.907 61.300 -0.041 0.000 1.064 40 I CB 2.340 40.353 38.000 0.023 0.000 1.249 40 I HN 0.597 nan 8.210 nan 0.000 0.433 41 T N 0.617 115.122 114.554 -0.082 0.000 2.901 41 T HA 0.705 5.055 4.350 -0.000 0.000 0.293 41 T C -0.954 173.637 174.700 -0.181 0.000 1.084 41 T CA -0.534 61.554 62.100 -0.019 0.000 1.008 41 T CB 1.693 70.585 68.868 0.041 0.000 1.170 41 T HN 0.462 nan 8.240 nan 0.000 0.509 42 F N 0.684 120.726 119.950 0.153 0.000 2.556 42 F HA 0.508 5.035 4.527 0.000 0.000 0.327 42 F C 1.690 177.455 175.800 -0.058 0.000 1.059 42 F CA -1.332 56.756 58.000 0.146 0.000 0.953 42 F CB 2.174 41.262 39.000 0.148 0.000 1.227 42 F HN 0.828 nan 8.300 nan 0.000 0.478 43 K N -0.320 120.124 120.400 0.072 0.000 2.362 43 K HA -0.157 4.163 4.320 -0.000 0.000 0.200 43 K C 0.714 177.204 176.600 -0.182 0.000 1.046 43 K CA 1.676 57.758 56.287 -0.341 0.000 0.952 43 K CB -0.409 31.990 32.500 -0.168 0.000 0.753 43 K HN 0.599 nan 8.250 nan 0.000 0.466 44 N N 0.383 119.075 118.700 -0.013 0.000 2.521 44 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 44 N C 1.123 176.604 175.510 -0.047 0.000 1.146 44 N CA 0.832 53.869 53.050 -0.023 0.000 0.893 44 N CB 0.438 38.938 38.487 0.022 0.000 0.975 44 N HN 0.483 nan 8.380 nan 0.000 0.451 45 G N -1.449 107.309 108.800 -0.070 0.000 2.213 45 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.226 45 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.226 45 G C 0.226 175.074 174.900 -0.088 0.000 0.992 45 G CA 0.016 45.062 45.100 -0.090 0.000 0.632 45 G HN 0.787 nan 8.290 nan 0.000 0.511 46 A N 0.504 123.302 122.820 -0.036 0.000 2.511 46 A HA 0.611 4.931 4.320 -0.000 0.000 0.242 46 A C 0.528 177.949 177.584 -0.272 0.000 1.069 46 A CA 1.560 53.487 52.037 -0.182 0.000 0.763 46 A CB 0.286 19.267 19.000 -0.030 0.000 1.001 46 A HN 0.858 nan 8.150 nan 0.000 0.498 47 T N 2.357 116.502 114.554 -0.682 0.000 2.861 47 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 47 T C -1.034 173.139 174.700 -0.879 0.000 1.003 47 T CA 0.029 61.818 62.100 -0.518 0.000 0.977 47 T CB 0.580 69.272 68.868 -0.292 0.000 0.996 47 T HN 0.391 nan 8.240 nan 0.000 0.448 48 F N 1.573 121.538 119.950 0.025 0.000 2.599 48 F HA 0.553 5.079 4.527 -0.000 0.000 0.311 48 F C 0.039 175.866 175.800 0.045 0.000 1.076 48 F CA -1.126 56.904 58.000 0.051 0.000 0.937 48 F CB 2.073 41.132 39.000 0.098 0.000 1.282 48 F HN 0.486 nan 8.300 nan 0.000 0.460 49 Q N 0.340 120.294 119.800 0.257 0.000 2.348 49 Q HA 0.825 5.165 4.340 -0.000 0.000 0.271 49 Q C -1.840 174.266 176.000 0.177 0.000 1.067 49 Q CA -1.142 54.755 55.803 0.157 0.000 0.839 49 Q CB 2.494 31.297 28.738 0.109 0.000 1.354 49 Q HN 0.435 nan 8.270 nan 0.000 0.447 50 V N 2.238 122.222 119.914 0.117 0.000 2.364 50 V HA 0.166 4.286 4.120 -0.000 0.000 0.272 50 V C 0.039 176.191 176.094 0.096 0.000 1.036 50 V CA -0.496 61.873 62.300 0.116 0.000 0.880 50 V CB 0.763 32.637 31.823 0.086 0.000 0.991 50 V HN 0.778 nan 8.190 nan 0.000 0.460 51 E N 2.609 122.887 120.200 0.130 0.000 2.418 51 E HA 0.150 4.500 4.350 -0.000 0.000 0.261 51 E C -0.308 176.347 176.600 0.090 0.000 1.070 51 E CA -0.385 56.089 56.400 0.123 0.000 0.931 51 E CB 0.995 30.806 29.700 0.185 0.000 0.954 51 E HN 0.473 nan 8.360 nan 0.000 0.439 52 V N 4.225 124.186 119.914 0.079 0.000 2.617 52 V HA -0.012 4.108 4.120 -0.000 0.000 0.304 52 V C -1.980 174.179 176.094 0.110 0.000 1.040 52 V CA -0.947 61.390 62.300 0.061 0.000 1.149 52 V CB 0.071 31.920 31.823 0.044 0.000 0.914 52 V HN 0.601 nan 8.190 nan 0.000 0.487 53 P HA 0.416 nan 4.420 nan 0.000 0.268 53 P C 0.198 177.590 177.300 0.153 0.000 1.205 53 P CA 0.477 63.633 63.100 0.093 0.000 0.771 53 P CB 0.755 32.454 31.700 -0.000 0.000 0.858 54 G N 0.030 108.968 108.800 0.230 0.000 2.548 54 G HA2 0.338 4.298 3.960 -0.000 0.000 0.301 54 G HA3 0.338 4.298 3.960 -0.000 0.000 0.301 54 G C 0.453 175.370 174.900 0.027 0.000 1.349 54 G CA -0.186 44.965 45.100 0.087 0.000 0.792 54 G HN 0.323 nan 8.290 nan 0.000 0.481 55 S N -0.617 115.059 115.700 -0.040 0.000 2.555 55 S HA -0.104 4.366 4.470 -0.000 0.000 0.230 55 S C 1.809 176.349 174.600 -0.101 0.000 0.978 55 S CA 1.502 59.674 58.200 -0.047 0.000 0.934 55 S CB -0.029 63.146 63.200 -0.041 0.000 0.766 55 S HN 0.745 nan 8.310 nan 0.000 0.533 56 Q N 1.026 120.695 119.800 -0.217 0.000 2.331 56 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 56 Q C -0.321 175.426 176.000 -0.421 0.000 0.944 56 Q CA 0.742 56.328 55.803 -0.360 0.000 0.892 56 Q CB -0.560 27.870 28.738 -0.512 0.000 0.983 56 Q HN 0.762 nan 8.270 nan 0.000 0.482 57 H N 1.368 120.388 119.070 -0.084 0.000 2.473 57 H HA 0.451 5.007 4.556 -0.000 0.000 0.327 57 H C 0.160 175.474 175.328 -0.023 0.000 1.105 57 H CA -0.841 55.172 56.048 -0.059 0.000 1.280 57 H CB 1.389 31.124 29.762 -0.045 0.000 1.450 57 H HN 0.249 nan 8.280 nan 0.000 0.492 58 I N -1.006 119.636 120.570 0.121 0.000 2.970 58 I HA 0.210 4.380 4.170 -0.000 0.000 0.310 58 I C 0.409 176.571 176.117 0.076 0.000 1.010 58 I CA -0.750 60.597 61.300 0.078 0.000 1.228 58 I CB 1.058 39.100 38.000 0.070 0.000 1.433 58 I HN 0.467 nan 8.210 nan 0.000 0.573 59 D N 1.588 122.020 120.400 0.053 0.000 2.149 59 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 59 D C 2.310 178.632 176.300 0.036 0.000 0.990 59 D CA 2.072 56.096 54.000 0.040 0.000 0.839 59 D CB -0.170 40.648 40.800 0.030 0.000 0.948 59 D HN 0.795 nan 8.370 nan 0.000 0.460 60 S N 0.173 115.899 115.700 0.043 0.000 2.442 60 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 60 S C 1.748 176.372 174.600 0.040 0.000 1.007 60 S CA 0.718 58.942 58.200 0.041 0.000 0.965 60 S CB -0.342 62.887 63.200 0.049 0.000 0.773 60 S HN 0.320 nan 8.310 nan 0.000 0.504 61 Q N 0.420 120.249 119.800 0.048 0.000 2.378 61 Q HA 0.109 4.448 4.340 -0.000 0.000 0.205 61 Q C 1.717 177.698 176.000 -0.030 0.000 0.954 61 Q CA 0.420 56.239 55.803 0.028 0.000 0.901 61 Q CB 0.006 28.780 28.738 0.061 0.000 0.981 61 Q HN 0.347 nan 8.270 nan 0.000 0.483 62 K N 1.373 121.759 120.400 -0.023 0.000 2.032 62 K HA -0.124 4.195 4.320 -0.000 0.000 0.209 62 K C 1.765 178.345 176.600 -0.033 0.000 1.048 62 K CA 1.306 57.566 56.287 -0.045 0.000 0.927 62 K CB -0.179 32.312 32.500 -0.015 0.000 0.712 62 K HN 0.157 nan 8.250 nan 0.000 0.441 63 K N 0.392 120.786 120.400 -0.011 0.000 2.097 63 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 63 K C 2.126 178.723 176.600 -0.004 0.000 1.049 63 K CA 1.119 57.404 56.287 -0.004 0.000 0.933 63 K CB -0.102 32.401 32.500 0.005 0.000 0.717 63 K HN 0.127 nan 8.250 nan 0.000 0.442 64 A N 1.259 124.077 122.820 -0.003 0.000 1.969 64 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 64 A C 2.035 179.616 177.584 -0.004 0.000 1.169 64 A CA 1.035 53.075 52.037 0.004 0.000 0.635 64 A CB -0.454 18.556 19.000 0.017 0.000 0.810 64 A HN 0.157 nan 8.150 nan 0.000 0.445 65 I N -0.138 120.411 120.570 -0.035 0.000 2.179 65 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 65 I C 2.399 178.508 176.117 -0.014 0.000 1.088 65 I CA 1.321 62.592 61.300 -0.049 0.000 1.357 65 I CB -0.299 37.615 38.000 -0.143 0.000 1.051 65 I HN 0.276 nan 8.210 nan 0.000 0.409 66 E N 0.536 120.728 120.200 -0.013 0.000 2.077 66 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 66 E C 2.158 178.767 176.600 0.016 0.000 0.989 66 E CA 0.986 57.389 56.400 0.005 0.000 0.800 66 E CB -0.457 29.244 29.700 0.002 0.000 0.746 66 E HN 0.453 nan 8.360 nan 0.000 0.452 67 R N 0.309 120.816 120.500 0.012 0.000 2.081 67 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 67 R C 2.326 178.641 176.300 0.025 0.000 1.131 67 R CA 1.610 57.720 56.100 0.016 0.000 0.960 67 R CB -0.196 30.111 30.300 0.013 0.000 0.856 67 R HN 0.069 nan 8.270 nan 0.000 0.436 68 M N 1.258 120.877 119.600 0.030 0.000 2.108 68 M HA -0.144 4.336 4.480 -0.000 0.000 0.261 68 M C 1.635 177.977 176.300 0.071 0.000 1.066 68 M CA 1.845 57.172 55.300 0.046 0.000 1.107 68 M CB 0.007 32.637 32.600 0.050 0.000 1.356 68 M HN 0.018 nan 8.290 nan 0.000 0.406 69 K N -0.227 120.220 120.400 0.077 0.000 2.097 69 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 69 K C 1.583 178.241 176.600 0.096 0.000 1.049 69 K CA 1.454 57.816 56.287 0.126 0.000 0.933 69 K CB -0.365 32.205 32.500 0.118 0.000 0.717 69 K HN 0.378 nan 8.250 nan 0.000 0.442 70 D N 0.266 120.694 120.400 0.047 0.000 2.123 70 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 70 D C 1.850 178.147 176.300 -0.005 0.000 0.992 70 D CA 1.400 55.405 54.000 0.010 0.000 0.833 70 D CB -0.447 40.357 40.800 0.007 0.000 0.954 70 D HN 0.131 nan 8.370 nan 0.000 0.455 71 T N 1.063 115.628 114.554 0.018 0.000 2.777 71 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 71 T C 2.214 176.928 174.700 0.023 0.000 1.040 71 T CA 0.464 62.574 62.100 0.017 0.000 1.141 71 T CB -0.201 68.683 68.868 0.027 0.000 0.868 71 T HN 0.116 nan 8.240 nan 0.000 0.444 72 L N 0.569 121.828 121.223 0.060 0.000 2.046 72 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 72 L C 2.854 179.698 176.870 -0.045 0.000 1.077 72 L CA 1.300 56.200 54.840 0.101 0.000 0.747 72 L CB -0.530 41.673 42.059 0.241 0.000 0.896 72 L HN 0.176 nan 8.230 nan 0.000 0.432 73 R N 0.805 121.153 120.500 -0.253 0.000 2.073 73 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 73 R C 2.364 178.527 176.300 -0.229 0.000 1.134 73 R CA 1.686 57.430 56.100 -0.594 0.000 0.952 73 R CB -0.282 29.671 30.300 -0.578 0.000 0.850 73 R HN 0.313 nan 8.270 nan 0.000 0.433 74 I N 0.558 121.054 120.570 -0.123 0.000 2.394 74 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 74 I C 2.155 178.244 176.117 -0.047 0.000 1.136 74 I CA 1.283 62.539 61.300 -0.073 0.000 1.425 74 I CB -0.133 37.837 38.000 -0.050 0.000 1.079 74 I HN 0.342 nan 8.210 nan 0.000 0.425 75 A N 0.333 123.143 122.820 -0.016 0.000 1.883 75 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 75 A C 2.240 179.829 177.584 0.009 0.000 1.186 75 A CA 1.978 54.022 52.037 0.012 0.000 0.624 75 A CB -1.258 17.776 19.000 0.056 0.000 0.822 75 A HN 0.648 nan 8.150 nan 0.000 0.444 76 Y N 0.572 120.821 120.300 -0.085 0.000 2.097 76 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 76 Y C 1.937 177.784 175.900 -0.088 0.000 1.152 76 Y CA 2.069 60.117 58.100 -0.086 0.000 1.136 76 Y CB -0.409 37.984 38.460 -0.112 0.000 0.975 76 Y HN 0.205 nan 8.280 nan 0.000 0.498 77 L N -0.349 120.735 121.223 -0.232 0.000 2.201 77 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 77 L C 2.208 178.937 176.870 -0.235 0.000 1.105 77 L CA 1.747 56.420 54.840 -0.279 0.000 0.775 77 L CB -0.778 41.216 42.059 -0.108 0.000 0.913 77 L HN 0.416 nan 8.230 nan 0.000 0.440 78 T N -4.607 109.849 114.554 -0.163 0.000 3.107 78 T HA 0.077 4.427 4.350 -0.000 0.000 0.249 78 T C 0.643 175.274 174.700 -0.115 0.000 1.096 78 T CA -0.206 61.825 62.100 -0.116 0.000 1.012 78 T CB -0.017 68.810 68.868 -0.068 0.000 0.977 78 T HN 0.354 nan 8.240 nan 0.000 0.527 79 E N 0.308 120.410 120.200 -0.163 0.000 2.586 79 E HA -0.176 4.174 4.350 -0.000 0.000 0.259 79 E C 0.211 176.790 176.600 -0.035 0.000 1.107 79 E CA 0.072 56.403 56.400 -0.114 0.000 0.754 79 E CB -1.999 27.637 29.700 -0.107 0.000 1.335 79 E HN 0.846 nan 8.360 nan 0.000 0.411 80 A N 1.421 124.231 122.820 -0.018 0.000 2.440 80 A HA 0.226 4.546 4.320 -0.000 0.000 0.251 80 A C 0.432 178.050 177.584 0.056 0.000 1.089 80 A CA 0.073 52.119 52.037 0.015 0.000 0.779 80 A CB 0.513 19.522 19.000 0.015 0.000 1.022 80 A HN 0.221 nan 8.150 nan 0.000 0.492 81 K N 2.321 122.754 120.400 0.055 0.000 2.368 81 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 81 K C -0.756 175.896 176.600 0.087 0.000 1.035 81 K CA -0.200 56.137 56.287 0.083 0.000 0.973 81 K CB 0.396 32.930 32.500 0.056 0.000 0.957 81 K HN 0.429 nan 8.250 nan 0.000 0.474 82 V N 5.091 125.087 119.914 0.136 0.000 2.406 82 V HA 0.026 4.146 4.120 -0.000 0.000 0.272 82 V C 1.259 177.365 176.094 0.020 0.000 1.043 82 V CA -0.163 62.200 62.300 0.106 0.000 0.915 82 V CB 1.129 33.084 31.823 0.220 0.000 0.988 82 V HN 0.972 nan 8.190 nan 0.000 0.466 83 E N 4.700 124.896 120.200 -0.005 0.000 2.011 83 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 83 E C 0.299 176.858 176.600 -0.068 0.000 0.980 83 E CA 0.799 57.181 56.400 -0.030 0.000 0.814 83 E CB 0.402 30.090 29.700 -0.020 0.000 0.775 83 E HN 0.643 nan 8.360 nan 0.000 0.454 84 K N 0.050 120.407 120.400 -0.072 0.000 2.435 84 K HA 0.501 4.821 4.320 -0.000 0.000 0.251 84 K C -1.150 175.376 176.600 -0.123 0.000 0.954 84 K CA -0.584 55.645 56.287 -0.097 0.000 0.820 84 K CB 2.307 34.764 32.500 -0.071 0.000 1.292 84 K HN 0.038 nan 8.250 nan 0.000 0.436 85 L N 1.330 122.453 121.223 -0.168 0.000 2.341 85 L HA 0.444 4.784 4.340 -0.000 0.000 0.278 85 L C -0.641 176.147 176.870 -0.138 0.000 1.005 85 L CA -1.035 53.682 54.840 -0.205 0.000 0.818 85 L CB 1.847 43.641 42.059 -0.442 0.000 1.259 85 L HN 0.679 nan 8.230 nan 0.000 0.418 86 c N 5.347 123.853 118.600 -0.156 0.000 2.325 86 c HA 0.712 5.282 4.570 -0.000 0.000 0.347 86 c C 0.244 174.189 174.090 -0.241 0.000 1.263 86 c CA -0.429 55.783 56.329 -0.194 0.000 1.806 86 c CB -0.150 42.213 42.510 -0.244 0.000 2.405 86 c HN 0.619 nan 8.230 nan 0.000 0.537 87 V N 4.904 124.712 119.914 -0.176 0.000 3.001 87 V HA 0.702 4.821 4.120 -0.000 0.000 0.314 87 V C -0.804 175.162 176.094 -0.214 0.000 1.099 87 V CA -0.925 61.316 62.300 -0.098 0.000 0.989 87 V CB 1.700 33.673 31.823 0.249 0.000 1.040 87 V HN 0.916 nan 8.190 nan 0.000 0.434 88 W N 3.256 124.569 121.300 0.021 0.000 2.322 88 W HA 0.357 5.017 4.660 -0.000 0.000 0.307 88 W C 0.374 176.821 176.519 -0.121 0.000 1.220 88 W CA -0.111 57.219 57.345 -0.026 0.000 1.210 88 W CB 1.376 30.836 29.460 -0.000 0.000 1.223 88 W HN 1.004 nan 8.180 nan 0.000 0.511 89 N N 1.110 119.783 118.700 -0.045 0.000 2.251 89 N HA -0.122 4.618 4.740 -0.000 0.000 0.217 89 N C 0.175 175.637 175.510 -0.080 0.000 1.124 89 N CA -0.059 52.733 53.050 -0.431 0.000 0.843 89 N CB -0.502 37.695 38.487 -0.484 0.000 1.024 89 N HN 0.251 nan 8.380 nan 0.000 0.501 90 N N 0.292 119.030 118.700 0.063 0.000 2.320 90 N HA 0.088 4.828 4.740 -0.000 0.000 0.237 90 N C -0.592 174.968 175.510 0.082 0.000 1.129 90 N CA -0.077 53.017 53.050 0.074 0.000 0.854 90 N CB 0.359 38.886 38.487 0.066 0.000 1.083 90 N HN -0.026 nan 8.380 nan 0.000 0.504 91 K N -0.327 120.151 120.400 0.130 0.000 2.482 91 K HA 0.471 4.791 4.320 -0.000 0.000 0.257 91 K C -1.010 175.713 176.600 0.206 0.000 0.969 91 K CA -0.387 55.983 56.287 0.138 0.000 0.842 91 K CB 1.955 34.539 32.500 0.140 0.000 1.359 91 K HN -0.046 nan 8.250 nan 0.000 0.441 92 T N 2.984 117.621 114.554 0.138 0.000 2.847 92 T HA 0.410 4.760 4.350 -0.000 0.000 0.291 92 T C -2.354 172.383 174.700 0.061 0.000 0.998 92 T CA -1.329 60.834 62.100 0.105 0.000 0.967 92 T CB 1.527 70.430 68.868 0.059 0.000 0.954 92 T HN 0.279 nan 8.240 nan 0.000 0.441 93 P HA 0.159 nan 4.420 nan 0.000 0.271 93 P C -0.014 177.398 177.300 0.186 0.000 1.233 93 P CA -0.440 62.665 63.100 0.008 0.000 0.789 93 P CB 0.301 31.959 31.700 -0.071 0.000 0.951 94 H N -0.727 118.392 119.070 0.081 0.000 3.038 94 H HA 0.227 4.783 4.556 -0.000 0.000 0.338 94 H C 0.264 175.783 175.328 0.319 0.000 1.041 94 H CA -0.527 55.667 56.048 0.243 0.000 1.394 94 H CB 0.389 30.368 29.762 0.361 0.000 1.357 94 H HN 0.458 nan 8.280 nan 0.000 0.600 95 A N 4.539 127.630 122.820 0.452 0.000 2.276 95 A HA 0.329 4.649 4.320 -0.000 0.000 0.316 95 A C 0.123 177.957 177.584 0.416 0.000 1.229 95 A CA -0.679 51.606 52.037 0.414 0.000 0.851 95 A CB 0.213 19.454 19.000 0.403 0.000 1.165 95 A HN 0.641 nan 8.150 nan 0.000 0.513 96 I N 2.432 123.182 120.570 0.300 0.000 2.533 96 I HA 0.142 4.312 4.170 -0.000 0.000 0.284 96 I C 1.337 177.538 176.117 0.140 0.000 1.109 96 I CA 0.220 61.605 61.300 0.143 0.000 1.412 96 I CB 1.439 39.498 38.000 0.099 0.000 1.396 96 I HN 0.794 nan 8.210 nan 0.000 0.543 97 A N 5.381 128.090 122.820 -0.185 0.000 2.035 97 A HA 0.704 5.024 4.320 -0.000 0.000 0.208 97 A C 0.796 178.242 177.584 -0.230 0.000 1.206 97 A CA 0.735 52.525 52.037 -0.412 0.000 0.773 97 A CB 0.279 18.509 19.000 -1.284 0.000 0.878 97 A HN 0.764 nan 8.150 nan 0.000 0.469 98 A N -1.073 121.631 122.820 -0.194 0.000 2.612 98 A HA 0.681 5.001 4.320 -0.000 0.000 0.293 98 A C -1.367 176.159 177.584 -0.096 0.000 1.075 98 A CA -0.254 51.710 52.037 -0.121 0.000 0.680 98 A CB 0.687 19.608 19.000 -0.132 0.000 1.279 98 A HN 0.661 nan 8.150 nan 0.000 0.411 99 I N 1.013 121.548 120.570 -0.058 0.000 2.647 99 I HA 0.678 4.848 4.170 -0.000 0.000 0.295 99 I C -0.365 175.734 176.117 -0.031 0.000 1.078 99 I CA -0.331 60.942 61.300 -0.043 0.000 1.048 99 I CB 2.267 40.262 38.000 -0.008 0.000 1.239 99 I HN 0.873 nan 8.210 nan 0.000 0.421 100 S N 7.149 122.830 115.700 -0.032 0.000 2.513 100 S HA 0.735 5.205 4.470 -0.000 0.000 0.299 100 S C -0.808 173.789 174.600 -0.006 0.000 1.087 100 S CA -0.901 57.288 58.200 -0.019 0.000 1.012 100 S CB 1.923 65.108 63.200 -0.026 0.000 1.044 100 S HN 0.608 nan 8.310 nan 0.000 0.485 101 M N 2.268 121.869 119.600 0.003 0.000 2.321 101 M HA 0.772 5.252 4.480 -0.000 0.000 0.315 101 M C -0.543 175.761 176.300 0.007 0.000 1.052 101 M CA -0.492 54.816 55.300 0.013 0.000 0.936 101 M CB 2.222 34.834 32.600 0.020 0.000 1.639 101 M HN 1.024 nan 8.290 nan 0.000 0.433 102 A N 2.566 125.391 122.820 0.009 0.000 2.612 102 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 102 A C -0.929 176.660 177.584 0.009 0.000 1.075 102 A CA -0.841 51.200 52.037 0.005 0.000 0.680 102 A CB 1.182 20.182 19.000 -0.000 0.000 1.279 102 A HN 0.878 nan 8.150 nan 0.000 0.411 103 N N 0.000 118.705 118.700 0.008 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.493 38.487 0.010 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667