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 2xrq_1_G DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 P HA 0.248 nan 4.420 nan 0.000 0.269 2 P C -0.195 177.112 177.300 0.012 0.000 1.215 2 P CA 0.102 63.212 63.100 0.017 0.000 0.780 2 P CB 0.688 32.406 31.700 0.029 0.000 0.898 3 Q N -0.445 119.359 119.800 0.007 0.000 2.317 3 Q HA 0.109 4.450 4.340 0.001 0.000 0.220 3 Q C 0.495 176.494 176.000 -0.001 0.000 0.873 3 Q CA 0.456 56.261 55.803 0.003 0.000 0.936 3 Q CB 0.667 29.405 28.738 0.001 0.000 1.105 3 Q HN 0.734 nan 8.270 nan 0.000 0.520 4 T N -3.636 110.917 114.554 -0.002 0.000 2.864 4 T HA 0.371 4.721 4.350 0.001 0.000 0.299 4 T C 0.666 175.360 174.700 -0.011 0.000 1.166 4 T CA -0.799 61.296 62.100 -0.008 0.000 1.007 4 T CB 1.198 70.059 68.868 -0.011 0.000 1.219 4 T HN 0.038 nan 8.240 nan 0.000 0.506 5 I N 0.874 121.431 120.570 -0.021 0.000 2.208 5 I HA -0.185 3.985 4.170 0.001 0.000 0.245 5 I C 2.258 178.355 176.117 -0.034 0.000 1.097 5 I CA 2.000 63.279 61.300 -0.034 0.000 1.363 5 I CB -0.304 37.666 38.000 -0.050 0.000 1.051 5 I HN 0.892 nan 8.210 nan 0.000 0.413 6 T N 0.044 114.580 114.554 -0.030 0.000 2.684 6 T HA -0.269 4.081 4.350 0.001 0.000 0.267 6 T C 1.757 176.450 174.700 -0.011 0.000 1.036 6 T CA 1.833 63.917 62.100 -0.027 0.000 1.148 6 T CB -0.343 68.509 68.868 -0.026 0.000 0.863 6 T HN 0.499 nan 8.240 nan 0.000 0.436 7 E N 0.560 120.757 120.200 -0.004 0.000 2.077 7 E HA -0.106 4.245 4.350 0.001 0.000 0.193 7 E C 2.210 178.825 176.600 0.026 0.000 0.989 7 E CA 0.767 57.171 56.400 0.006 0.000 0.800 7 E CB -0.193 29.509 29.700 0.004 0.000 0.746 7 E HN 0.437 nan 8.360 nan 0.000 0.452 8 L N 0.273 121.515 121.223 0.033 0.000 2.017 8 L HA -0.193 4.147 4.340 0.001 0.000 0.208 8 L C 2.637 179.589 176.870 0.137 0.000 1.073 8 L CA 1.522 56.410 54.840 0.080 0.000 0.745 8 L CB -0.433 41.658 42.059 0.053 0.000 0.894 8 L HN 0.323 nan 8.230 nan 0.000 0.432 9 c N -0.396 118.231 118.600 0.045 0.000 2.403 9 c HA -0.175 4.395 4.570 0.001 0.000 0.279 9 c C 2.956 177.103 174.090 0.096 0.000 1.269 9 c CA 1.567 57.905 56.329 0.016 0.000 1.774 9 c CB -0.955 41.518 42.510 -0.062 0.000 1.993 9 c HN 0.670 nan 8.230 nan 0.000 0.496 10 S N -0.185 115.556 115.700 0.068 0.000 2.522 10 S HA -0.066 4.405 4.470 0.001 0.000 0.227 10 S C 1.350 175.977 174.600 0.045 0.000 0.986 10 S CA 0.616 58.845 58.200 0.049 0.000 0.929 10 S CB -0.340 62.871 63.200 0.018 0.000 0.769 10 S HN 0.719 nan 8.310 nan 0.000 0.529 11 E N -0.182 120.052 120.200 0.058 0.000 2.502 11 E HA 0.068 4.419 4.350 0.001 0.000 0.194 11 E C -0.750 175.639 176.600 -0.353 0.000 1.062 11 E CA 0.321 56.648 56.400 -0.123 0.000 0.867 11 E CB 0.233 29.831 29.700 -0.171 0.000 0.888 11 E HN 0.503 nan 8.360 nan 0.000 0.510 12 Y N -0.444 119.876 120.300 0.035 0.000 2.602 12 Y HA 0.427 4.978 4.550 0.001 0.000 0.342 12 Y C 0.434 176.384 175.900 0.084 0.000 1.029 12 Y CA -1.161 56.990 58.100 0.084 0.000 1.080 12 Y CB 1.170 39.697 38.460 0.111 0.000 1.284 12 Y HN -0.291 nan 8.280 nan 0.000 0.485 13 R N 0.273 120.951 120.500 0.297 0.000 2.643 13 R HA 0.322 4.663 4.340 0.001 0.000 0.272 13 R C -0.451 176.015 176.300 0.275 0.000 0.995 13 R CA -0.803 55.424 56.100 0.212 0.000 1.032 13 R CB 0.651 31.042 30.300 0.153 0.000 1.126 13 R HN 0.890 nan 8.270 nan 0.000 0.505 14 N N -0.766 118.054 118.700 0.199 0.000 2.725 14 N HA -0.201 4.540 4.740 0.001 0.000 0.249 14 N C -0.907 174.739 175.510 0.227 0.000 1.103 14 N CA 1.210 54.390 53.050 0.217 0.000 0.707 14 N CB -0.988 37.649 38.487 0.249 0.000 1.043 14 N HN 0.765 nan 8.380 nan 0.000 0.553 15 T N -2.163 112.462 114.554 0.119 0.000 2.908 15 T HA 0.653 5.003 4.350 0.001 0.000 0.290 15 T C -0.550 174.150 174.700 -0.001 0.000 1.034 15 T CA -0.901 61.192 62.100 -0.011 0.000 1.010 15 T CB 2.687 71.462 68.868 -0.156 0.000 1.068 15 T HN 0.290 nan 8.240 nan 0.000 0.481 16 Q N 1.010 120.799 119.800 -0.018 0.000 2.435 16 Q HA 0.561 4.901 4.340 0.001 0.000 0.282 16 Q C -1.562 174.413 176.000 -0.043 0.000 1.020 16 Q CA -1.235 54.546 55.803 -0.037 0.000 0.820 16 Q CB 1.522 30.227 28.738 -0.055 0.000 1.436 16 Q HN 0.532 nan 8.270 nan 0.000 0.395 17 I N 2.592 123.111 120.570 -0.086 0.000 2.352 17 I HA 0.228 4.399 4.170 0.001 0.000 0.290 17 I C -0.802 175.247 176.117 -0.112 0.000 1.036 17 I CA -0.351 60.906 61.300 -0.071 0.000 1.336 17 I CB -0.018 37.938 38.000 -0.074 0.000 1.407 17 I HN 0.658 nan 8.210 nan 0.000 0.497 18 Y N 4.216 124.459 120.300 -0.096 0.000 2.335 18 Y HA 0.199 4.750 4.550 0.001 0.000 0.339 18 Y C 0.880 176.707 175.900 -0.121 0.000 0.987 18 Y CA -0.333 57.721 58.100 -0.076 0.000 1.140 18 Y CB 1.244 39.670 38.460 -0.056 0.000 1.173 18 Y HN 0.421 nan 8.280 nan 0.000 0.486 19 T N 5.769 120.333 114.554 0.016 0.000 2.738 19 T HA 0.159 4.509 4.350 0.001 0.000 0.294 19 T C 1.184 175.858 174.700 -0.043 0.000 0.914 19 T CA -0.144 61.939 62.100 -0.029 0.000 1.052 19 T CB 0.301 69.146 68.868 -0.037 0.000 0.897 19 T HN 0.472 nan 8.240 nan 0.000 0.522 20 I N 2.397 122.893 120.570 -0.124 0.000 2.499 20 I HA 0.089 4.260 4.170 0.001 0.000 0.243 20 I C 1.486 177.500 176.117 -0.172 0.000 1.085 20 I CA 0.480 61.628 61.300 -0.253 0.000 1.422 20 I CB -1.173 36.509 38.000 -0.531 0.000 1.165 20 I HN 0.629 nan 8.210 nan 0.000 0.440 21 N N 2.453 121.083 118.700 -0.116 0.000 2.725 21 N HA -0.229 4.512 4.740 0.001 0.000 0.251 21 N C -0.731 174.757 175.510 -0.036 0.000 1.031 21 N CA 0.872 53.887 53.050 -0.058 0.000 0.720 21 N CB -0.863 37.600 38.487 -0.039 0.000 0.930 21 N HN 0.550 nan 8.380 nan 0.000 0.543 22 D N -1.023 119.358 120.400 -0.031 0.000 2.648 22 D HA 0.300 4.940 4.640 0.001 0.000 0.244 22 D C -0.857 175.542 176.300 0.165 0.000 1.244 22 D CA -0.585 53.447 54.000 0.053 0.000 0.772 22 D CB 0.858 41.694 40.800 0.061 0.000 1.379 22 D HN 0.359 nan 8.370 nan 0.000 0.428 23 K N 1.226 121.738 120.400 0.188 0.000 2.138 23 K HA 0.484 4.804 4.320 0.001 0.000 0.251 23 K C 0.108 176.919 176.600 0.352 0.000 1.015 23 K CA -0.601 55.813 56.287 0.212 0.000 0.917 23 K CB 0.807 33.359 32.500 0.086 0.000 1.021 23 K HN 0.376 nan 8.250 nan 0.000 0.485 24 I N 2.760 123.479 120.570 0.248 0.000 2.556 24 I HA -0.105 4.066 4.170 0.001 0.000 0.284 24 I C 1.241 177.419 176.117 0.101 0.000 1.114 24 I CA -0.319 60.995 61.300 0.023 0.000 1.418 24 I CB 0.672 38.719 38.000 0.079 0.000 1.394 24 I HN 0.677 nan 8.210 nan 0.000 0.552 25 L N 6.109 127.323 121.223 -0.016 0.000 2.068 25 L HA 0.056 4.396 4.340 0.001 0.000 0.204 25 L C 0.959 177.916 176.870 0.145 0.000 1.076 25 L CA 1.376 56.268 54.840 0.087 0.000 0.753 25 L CB -0.034 42.060 42.059 0.059 0.000 0.910 25 L HN 0.747 nan 8.230 nan 0.000 0.439 26 S N -1.894 113.803 115.700 -0.005 0.000 2.541 26 S HA 0.441 4.912 4.470 0.001 0.000 0.280 26 S C -1.206 173.265 174.600 -0.214 0.000 1.112 26 S CA -0.597 57.553 58.200 -0.083 0.000 0.925 26 S CB 1.211 64.361 63.200 -0.084 0.000 1.067 26 S HN 0.203 nan 8.310 nan 0.000 0.479 27 Y N 1.849 121.808 120.300 -0.569 0.000 2.328 27 Y HA 0.632 5.182 4.550 0.000 0.000 0.336 27 Y C -0.883 174.814 175.900 -0.339 0.000 0.960 27 Y CA -0.169 57.617 58.100 -0.524 0.000 1.134 27 Y CB 1.958 39.887 38.460 -0.884 0.000 1.166 27 Y HN 0.835 nan 8.280 nan 0.000 0.464 28 T N 6.569 120.647 114.554 -0.794 0.000 2.841 28 T HA 0.297 4.648 4.350 0.001 0.000 0.285 28 T C -1.386 172.886 174.700 -0.713 0.000 0.991 28 T CA -0.799 60.954 62.100 -0.578 0.000 0.966 28 T CB 1.345 70.026 68.868 -0.312 0.000 0.962 28 T HN 0.693 nan 8.240 nan 0.000 0.438 29 E N 1.878 121.781 120.200 -0.495 0.000 2.256 29 E HA 0.559 4.910 4.350 0.001 0.000 0.268 29 E C -1.358 175.156 176.600 -0.145 0.000 0.877 29 E CA -0.580 55.629 56.400 -0.318 0.000 0.757 29 E CB 1.624 31.224 29.700 -0.167 0.000 1.183 29 E HN 0.524 nan 8.360 nan 0.000 0.418 30 S N 3.966 119.602 115.700 -0.106 0.000 2.532 30 S HA 0.384 4.854 4.470 0.001 0.000 0.299 30 S C 0.122 174.699 174.600 -0.038 0.000 1.105 30 S CA -0.657 57.504 58.200 -0.065 0.000 1.018 30 S CB 0.812 63.972 63.200 -0.066 0.000 1.021 30 S HN 0.651 nan 8.310 nan 0.000 0.483 31 M N 3.661 123.246 119.600 -0.025 0.000 2.484 31 M HA 0.602 5.082 4.480 0.001 0.000 0.307 31 M C 0.312 176.603 176.300 -0.014 0.000 1.149 31 M CA -0.580 54.711 55.300 -0.015 0.000 0.972 31 M CB 0.350 32.946 32.600 -0.007 0.000 1.400 31 M HN 0.457 nan 8.290 nan 0.000 0.508 32 A N 1.512 124.320 122.820 -0.019 0.000 2.425 32 A HA 0.626 4.947 4.320 0.001 0.000 0.249 32 A C 0.807 178.383 177.584 -0.014 0.000 1.084 32 A CA -0.058 51.969 52.037 -0.016 0.000 0.781 32 A CB -0.133 18.855 19.000 -0.020 0.000 1.019 32 A HN 0.613 nan 8.150 nan 0.000 0.490 33 G N 1.223 110.017 108.800 -0.011 0.000 2.272 33 G HA2 0.379 4.340 3.960 0.001 0.000 0.247 33 G HA3 0.379 4.340 3.960 0.001 0.000 0.247 33 G C 0.579 175.474 174.900 -0.009 0.000 1.272 33 G CA 0.261 45.356 45.100 -0.008 0.000 0.921 33 G HN 0.979 nan 8.290 nan 0.000 0.495 34 K N 0.681 121.077 120.400 -0.007 0.000 3.547 34 K HA -0.153 4.168 4.320 0.001 0.000 0.309 34 K C 0.594 177.189 176.600 -0.008 0.000 1.324 34 K CA 1.115 57.398 56.287 -0.006 0.000 0.988 34 K CB -0.810 31.686 32.500 -0.007 0.000 1.261 34 K HN 0.539 nan 8.250 nan 0.000 0.444 35 R N 1.315 121.807 120.500 -0.012 0.000 2.776 35 R HA 0.137 4.477 4.340 0.001 0.000 0.391 35 R C -0.775 175.512 176.300 -0.022 0.000 1.116 35 R CA -0.180 55.909 56.100 -0.018 0.000 1.056 35 R CB 0.425 30.710 30.300 -0.024 0.000 1.369 35 R HN 0.190 nan 8.270 nan 0.000 0.590 36 E N 2.427 122.617 120.200 -0.015 0.000 1.865 36 E HA 0.188 4.539 4.350 0.001 0.000 0.269 36 E C 0.552 177.140 176.600 -0.020 0.000 1.177 36 E CA 0.175 56.565 56.400 -0.017 0.000 0.932 36 E CB 0.295 29.988 29.700 -0.011 0.000 1.066 36 E HN 0.283 nan 8.360 nan 0.000 0.405 37 M N -1.080 118.499 119.600 -0.035 0.000 2.773 37 M HA 0.644 5.125 4.480 0.001 0.000 0.270 37 M C -1.506 174.745 176.300 -0.082 0.000 1.238 37 M CA -1.191 54.084 55.300 -0.040 0.000 0.832 37 M CB 1.588 34.169 32.600 -0.031 0.000 1.672 37 M HN -0.017 nan 8.290 nan 0.000 0.480 38 V N 1.886 121.747 119.914 -0.088 0.000 2.735 38 V HA 0.662 4.783 4.120 0.001 0.000 0.310 38 V C -0.831 175.172 176.094 -0.152 0.000 1.061 38 V CA -0.535 61.656 62.300 -0.181 0.000 0.913 38 V CB 2.234 33.973 31.823 -0.140 0.000 1.005 38 V HN 0.745 nan 8.190 nan 0.000 0.428 39 I N 5.636 126.064 120.570 -0.237 0.000 2.465 39 I HA 0.597 4.768 4.170 0.001 0.000 0.291 39 I C -0.567 175.428 176.117 -0.203 0.000 1.014 39 I CA -0.619 60.584 61.300 -0.162 0.000 1.093 39 I CB 1.906 39.815 38.000 -0.151 0.000 1.267 39 I HN 0.579 nan 8.210 nan 0.000 0.431 40 I N 2.364 122.870 120.570 -0.107 0.000 2.569 40 I HA 0.788 4.958 4.170 0.001 0.000 0.296 40 I C -0.231 175.777 176.117 -0.182 0.000 1.028 40 I CA -0.319 60.888 61.300 -0.155 0.000 1.082 40 I CB 2.261 40.186 38.000 -0.125 0.000 1.264 40 I HN 0.586 nan 8.210 nan 0.000 0.429 41 T N 1.097 115.479 114.554 -0.286 0.000 2.930 41 T HA 0.738 5.089 4.350 0.001 0.000 0.290 41 T C -0.823 173.622 174.700 -0.424 0.000 1.052 41 T CA -0.512 61.445 62.100 -0.237 0.000 1.017 41 T CB 1.786 70.582 68.868 -0.120 0.000 1.137 41 T HN 0.482 nan 8.240 nan 0.000 0.511 42 F N -0.208 119.781 119.950 0.064 0.000 2.618 42 F HA 0.614 5.142 4.527 0.001 0.000 0.332 42 F C 1.671 177.503 175.800 0.054 0.000 1.061 42 F CA -1.396 56.654 58.000 0.083 0.000 0.974 42 F CB 1.966 41.035 39.000 0.115 0.000 1.310 42 F HN 0.615 nan 8.300 nan 0.000 0.491 43 K N 0.125 120.696 120.400 0.286 0.000 2.147 43 K HA -0.137 4.184 4.320 0.001 0.000 0.205 43 K C 1.874 178.554 176.600 0.133 0.000 1.049 43 K CA 1.590 57.974 56.287 0.162 0.000 0.936 43 K CB -0.103 32.483 32.500 0.143 0.000 0.722 43 K HN 0.681 nan 8.250 nan 0.000 0.446 44 S N -1.134 114.664 115.700 0.163 0.000 2.469 44 S HA -0.036 4.435 4.470 0.001 0.000 0.238 44 S C 1.506 176.161 174.600 0.092 0.000 0.998 44 S CA 0.963 59.233 58.200 0.115 0.000 0.957 44 S CB -0.122 63.147 63.200 0.114 0.000 0.764 44 S HN 0.516 nan 8.310 nan 0.000 0.514 45 G N 0.254 109.112 108.800 0.096 0.000 2.213 45 G HA2 -0.239 3.721 3.960 0.001 0.000 0.236 45 G HA3 -0.239 3.721 3.960 0.001 0.000 0.236 45 G C -0.200 174.701 174.900 0.000 0.000 0.991 45 G CA 0.034 45.159 45.100 0.042 0.000 0.629 45 G HN 0.583 nan 8.290 nan 0.000 0.517 46 E N 1.311 121.525 120.200 0.024 0.000 2.338 46 E HA 0.530 4.881 4.350 0.001 0.000 0.272 46 E C -0.005 176.436 176.600 -0.266 0.000 1.029 46 E CA 0.443 56.745 56.400 -0.163 0.000 0.872 46 E CB 0.798 30.400 29.700 -0.163 0.000 1.015 46 E HN 0.168 nan 8.360 nan 0.000 0.417 47 T N 3.256 117.481 114.554 -0.548 0.000 2.855 47 T HA 0.577 4.927 4.350 0.001 0.000 0.281 47 T C -1.010 173.209 174.700 -0.801 0.000 1.007 47 T CA -0.531 61.299 62.100 -0.451 0.000 1.009 47 T CB 0.411 69.126 68.868 -0.254 0.000 0.983 47 T HN 0.202 nan 8.240 nan 0.000 0.455 48 F N 1.458 121.389 119.950 -0.032 0.000 2.588 48 F HA 0.507 5.034 4.527 0.001 0.000 0.310 48 F C 0.042 175.829 175.800 -0.023 0.000 1.082 48 F CA -1.116 56.873 58.000 -0.019 0.000 0.929 48 F CB 2.089 41.099 39.000 0.016 0.000 1.254 48 F HN 0.493 nan 8.300 nan 0.000 0.455 49 Q N 0.443 120.365 119.800 0.203 0.000 2.351 49 Q HA 0.853 5.194 4.340 0.001 0.000 0.273 49 Q C -1.934 174.144 176.000 0.130 0.000 1.077 49 Q CA -1.098 54.771 55.803 0.110 0.000 0.843 49 Q CB 2.505 31.284 28.738 0.068 0.000 1.367 49 Q HN 0.437 nan 8.270 nan 0.000 0.449 50 V N 2.120 122.082 119.914 0.081 0.000 2.347 50 V HA 0.202 4.322 4.120 0.001 0.000 0.280 50 V C -0.161 175.975 176.094 0.070 0.000 1.021 50 V CA -0.621 61.732 62.300 0.088 0.000 0.847 50 V CB 0.929 32.783 31.823 0.053 0.000 0.990 50 V HN 0.794 nan 8.190 nan 0.000 0.444 51 E N 2.591 122.856 120.200 0.109 0.000 2.437 51 E HA 0.136 4.487 4.350 0.001 0.000 0.263 51 E C -0.245 176.402 176.600 0.078 0.000 1.030 51 E CA -0.365 56.097 56.400 0.102 0.000 0.934 51 E CB 0.954 30.746 29.700 0.153 0.000 0.943 51 E HN 0.483 nan 8.360 nan 0.000 0.444 52 V N 4.615 124.565 119.914 0.061 0.000 2.681 52 V HA -0.061 4.060 4.120 0.001 0.000 0.306 52 V C -1.953 174.209 176.094 0.114 0.000 1.077 52 V CA -0.752 61.578 62.300 0.050 0.000 1.224 52 V CB -0.288 31.555 31.823 0.032 0.000 0.879 52 V HN 0.615 nan 8.190 nan 0.000 0.494 53 P HA 0.345 nan 4.420 nan 0.000 0.265 53 P C 0.284 177.697 177.300 0.189 0.000 1.193 53 P CA 0.640 63.797 63.100 0.095 0.000 0.765 53 P CB 0.664 32.356 31.700 -0.013 0.000 0.823 54 G N 0.365 109.364 108.800 0.333 0.000 2.706 54 G HA2 0.338 4.299 3.960 0.001 0.000 0.307 54 G HA3 0.338 4.299 3.960 0.001 0.000 0.307 54 G C 0.638 175.550 174.900 0.020 0.000 1.307 54 G CA -0.086 45.069 45.100 0.092 0.000 0.790 54 G HN 0.319 nan 8.290 nan 0.000 0.503 55 S N -0.383 115.290 115.700 -0.046 0.000 2.507 55 S HA -0.144 4.327 4.470 0.001 0.000 0.235 55 S C 1.801 176.326 174.600 -0.125 0.000 0.988 55 S CA 1.737 59.902 58.200 -0.058 0.000 0.944 55 S CB -0.118 63.054 63.200 -0.047 0.000 0.762 55 S HN 0.725 nan 8.310 nan 0.000 0.526 56 Q N 0.997 120.638 119.800 -0.265 0.000 2.482 56 Q HA 0.018 4.359 4.340 0.001 0.000 0.209 56 Q C -0.515 175.220 176.000 -0.442 0.000 0.961 56 Q CA 0.698 56.268 55.803 -0.387 0.000 0.945 56 Q CB -0.708 27.719 28.738 -0.517 0.000 1.012 56 Q HN 0.787 nan 8.270 nan 0.000 0.515 57 H N 0.995 120.020 119.070 -0.074 0.000 2.457 57 H HA 0.499 5.056 4.556 0.001 0.000 0.335 57 H C 0.140 175.457 175.328 -0.018 0.000 1.115 57 H CA -0.935 55.084 56.048 -0.049 0.000 1.219 57 H CB 1.524 31.263 29.762 -0.040 0.000 1.471 57 H HN 0.228 nan 8.280 nan 0.000 0.491 58 I N -1.078 119.570 120.570 0.130 0.000 2.934 58 I HA 0.245 4.416 4.170 0.001 0.000 0.315 58 I C 0.436 176.599 176.117 0.077 0.000 0.997 58 I CA -0.752 60.598 61.300 0.083 0.000 1.184 58 I CB 1.110 39.153 38.000 0.072 0.000 1.400 58 I HN 0.466 nan 8.210 nan 0.000 0.549 59 D N 1.661 122.092 120.400 0.053 0.000 2.133 59 D HA -0.187 4.453 4.640 0.001 0.000 0.195 59 D C 2.312 178.634 176.300 0.037 0.000 0.997 59 D CA 2.189 56.213 54.000 0.039 0.000 0.840 59 D CB -0.182 40.636 40.800 0.030 0.000 0.947 59 D HN 0.800 nan 8.370 nan 0.000 0.452 60 S N 0.096 115.823 115.700 0.045 0.000 2.440 60 S HA -0.180 4.291 4.470 0.001 0.000 0.238 60 S C 1.748 176.375 174.600 0.044 0.000 1.010 60 S CA 0.799 59.025 58.200 0.044 0.000 0.972 60 S CB -0.326 62.906 63.200 0.053 0.000 0.774 60 S HN 0.324 nan 8.310 nan 0.000 0.501 61 Q N 0.637 120.467 119.800 0.051 0.000 2.389 61 Q HA 0.142 4.482 4.340 0.001 0.000 0.204 61 Q C 1.950 177.934 176.000 -0.028 0.000 0.944 61 Q CA 0.430 56.252 55.803 0.032 0.000 0.908 61 Q CB -0.030 28.748 28.738 0.067 0.000 1.002 61 Q HN 0.610 nan 8.270 nan 0.000 0.493 62 K N 0.975 121.363 120.400 -0.021 0.000 2.009 62 K HA -0.168 4.152 4.320 0.001 0.000 0.210 62 K C 1.877 178.457 176.600 -0.033 0.000 1.049 62 K CA 1.291 57.553 56.287 -0.042 0.000 0.929 62 K CB 0.010 32.500 32.500 -0.017 0.000 0.714 62 K HN 0.041 nan 8.250 nan 0.000 0.440 63 K N 0.269 120.662 120.400 -0.011 0.000 2.148 63 K HA -0.076 4.245 4.320 0.001 0.000 0.204 63 K C 2.131 178.728 176.600 -0.004 0.000 1.050 63 K CA 1.094 57.378 56.287 -0.005 0.000 0.942 63 K CB -0.055 32.447 32.500 0.004 0.000 0.724 63 K HN 0.143 nan 8.250 nan 0.000 0.446 64 A N 1.195 124.014 122.820 -0.002 0.000 1.969 64 A HA -0.100 4.221 4.320 0.001 0.000 0.218 64 A C 2.049 179.630 177.584 -0.005 0.000 1.169 64 A CA 1.042 53.083 52.037 0.006 0.000 0.635 64 A CB -0.460 18.554 19.000 0.023 0.000 0.810 64 A HN 0.149 nan 8.150 nan 0.000 0.445 65 I N -0.116 120.431 120.570 -0.039 0.000 2.163 65 I HA -0.243 3.928 4.170 0.001 0.000 0.243 65 I C 2.427 178.529 176.117 -0.026 0.000 1.085 65 I CA 1.367 62.632 61.300 -0.059 0.000 1.347 65 I CB -0.307 37.597 38.000 -0.159 0.000 1.044 65 I HN 0.263 nan 8.210 nan 0.000 0.408 66 E N 0.518 120.704 120.200 -0.023 0.000 2.077 66 E HA -0.254 4.097 4.350 0.001 0.000 0.193 66 E C 2.135 178.740 176.600 0.010 0.000 0.989 66 E CA 1.061 57.459 56.400 -0.004 0.000 0.800 66 E CB -0.499 29.198 29.700 -0.005 0.000 0.746 66 E HN 0.447 nan 8.360 nan 0.000 0.452 67 R N 0.249 120.754 120.500 0.008 0.000 2.083 67 R HA -0.158 4.182 4.340 0.001 0.000 0.237 67 R C 2.338 178.651 176.300 0.022 0.000 1.137 67 R CA 1.845 57.953 56.100 0.014 0.000 0.951 67 R CB -0.233 30.074 30.300 0.012 0.000 0.851 67 R HN 0.085 nan 8.270 nan 0.000 0.434 68 M N 1.264 120.877 119.600 0.022 0.000 2.108 68 M HA -0.139 4.342 4.480 0.001 0.000 0.261 68 M C 1.659 177.991 176.300 0.052 0.000 1.066 68 M CA 1.856 57.175 55.300 0.033 0.000 1.107 68 M CB -0.016 32.604 32.600 0.033 0.000 1.356 68 M HN 0.041 nan 8.290 nan 0.000 0.406 69 K N -0.264 120.168 120.400 0.053 0.000 2.097 69 K HA -0.152 4.168 4.320 0.001 0.000 0.206 69 K C 1.581 178.239 176.600 0.096 0.000 1.049 69 K CA 1.463 57.802 56.287 0.087 0.000 0.933 69 K CB -0.352 32.190 32.500 0.069 0.000 0.717 69 K HN 0.373 nan 8.250 nan 0.000 0.442 70 D N 0.173 120.606 120.400 0.056 0.000 2.117 70 D HA -0.112 4.529 4.640 0.001 0.000 0.197 70 D C 1.842 178.160 176.300 0.030 0.000 0.987 70 D CA 1.308 55.330 54.000 0.037 0.000 0.829 70 D CB -0.381 40.432 40.800 0.022 0.000 0.961 70 D HN 0.105 nan 8.370 nan 0.000 0.460 71 T N 0.982 115.559 114.554 0.037 0.000 2.777 71 T HA -0.034 4.317 4.350 0.001 0.000 0.266 71 T C 2.188 176.919 174.700 0.052 0.000 1.040 71 T CA 0.473 62.593 62.100 0.035 0.000 1.141 71 T CB -0.199 68.688 68.868 0.032 0.000 0.868 71 T HN 0.110 nan 8.240 nan 0.000 0.444 72 L N 0.471 121.746 121.223 0.087 0.000 2.017 72 L HA -0.082 4.259 4.340 0.001 0.000 0.208 72 L C 2.887 179.818 176.870 0.102 0.000 1.073 72 L CA 1.400 56.323 54.840 0.138 0.000 0.745 72 L CB -0.521 41.657 42.059 0.198 0.000 0.894 72 L HN 0.172 nan 8.230 nan 0.000 0.432 73 R N 0.344 120.843 120.500 -0.000 0.000 2.080 73 R HA -0.228 4.112 4.340 0.001 0.000 0.236 73 R C 2.308 178.526 176.300 -0.136 0.000 1.137 73 R CA 1.946 57.849 56.100 -0.329 0.000 0.943 73 R CB -0.311 29.796 30.300 -0.321 0.000 0.846 73 R HN 0.192 nan 8.270 nan 0.000 0.431 74 I N 0.706 121.243 120.570 -0.056 0.000 2.394 74 I HA -0.172 3.999 4.170 0.001 0.000 0.251 74 I C 1.704 177.810 176.117 -0.018 0.000 1.136 74 I CA 1.642 62.920 61.300 -0.037 0.000 1.425 74 I CB -0.201 37.785 38.000 -0.023 0.000 1.079 74 I HN 0.174 nan 8.210 nan 0.000 0.425 75 T N -0.309 114.254 114.554 0.014 0.000 2.708 75 T HA -0.237 4.114 4.350 0.001 0.000 0.266 75 T C 1.716 176.435 174.700 0.033 0.000 1.037 75 T CA 1.928 64.048 62.100 0.033 0.000 1.146 75 T CB -0.581 68.329 68.868 0.069 0.000 0.865 75 T HN 0.475 nan 8.240 nan 0.000 0.435 76 Y N 1.908 122.176 120.300 -0.055 0.000 2.081 76 Y HA -0.149 4.401 4.550 0.001 0.000 0.280 76 Y C 1.996 177.852 175.900 -0.073 0.000 1.163 76 Y CA 1.323 59.384 58.100 -0.065 0.000 1.135 76 Y CB -0.642 37.745 38.460 -0.122 0.000 0.970 76 Y HN 0.121 nan 8.280 nan 0.000 0.498 77 L N -0.344 120.780 121.223 -0.166 0.000 2.141 77 L HA -0.170 4.170 4.340 0.001 0.000 0.209 77 L C 2.231 178.979 176.870 -0.205 0.000 1.094 77 L CA 1.813 56.524 54.840 -0.216 0.000 0.763 77 L CB -0.799 41.219 42.059 -0.068 0.000 0.908 77 L HN 0.423 nan 8.230 nan 0.000 0.437 78 T N -4.400 110.068 114.554 -0.142 0.000 3.107 78 T HA 0.059 4.409 4.350 0.001 0.000 0.249 78 T C 0.617 175.251 174.700 -0.111 0.000 1.096 78 T CA -0.192 61.846 62.100 -0.103 0.000 1.012 78 T CB -0.090 68.743 68.868 -0.058 0.000 0.977 78 T HN 0.371 nan 8.240 nan 0.000 0.527 79 E N 0.902 121.002 120.200 -0.168 0.000 2.476 79 E HA -0.146 4.205 4.350 0.001 0.000 0.251 79 E C -0.801 175.770 176.600 -0.049 0.000 1.130 79 E CA 0.397 56.718 56.400 -0.132 0.000 0.736 79 E CB -2.308 27.320 29.700 -0.120 0.000 1.298 79 E HN 0.527 nan 8.360 nan 0.000 0.400 80 T N 1.280 115.818 114.554 -0.027 0.000 2.851 80 T HA 0.144 4.495 4.350 0.001 0.000 0.298 80 T C 0.484 175.207 174.700 0.038 0.000 0.977 80 T CA -0.275 61.827 62.100 0.004 0.000 1.126 80 T CB 0.871 69.743 68.868 0.006 0.000 0.916 80 T HN 0.059 nan 8.240 nan 0.000 0.529 81 K N 3.290 123.711 120.400 0.034 0.000 2.412 81 K HA 0.215 4.536 4.320 0.001 0.000 0.284 81 K C 0.068 176.696 176.600 0.048 0.000 1.046 81 K CA -0.056 56.260 56.287 0.048 0.000 0.999 81 K CB 0.423 32.938 32.500 0.025 0.000 0.941 81 K HN 0.535 nan 8.250 nan 0.000 0.474 82 I N 2.603 123.218 120.570 0.076 0.000 2.474 82 I HA -0.078 4.093 4.170 0.001 0.000 0.287 82 I C 1.252 177.355 176.117 -0.023 0.000 1.048 82 I CA 0.066 61.391 61.300 0.042 0.000 1.383 82 I CB 1.064 39.123 38.000 0.098 0.000 1.412 82 I HN 0.703 nan 8.210 nan 0.000 0.531 83 D N 4.870 125.250 120.400 -0.033 0.000 2.255 83 D HA 0.084 4.725 4.640 0.001 0.000 0.224 83 D C 0.079 176.335 176.300 -0.074 0.000 0.997 83 D CA 1.363 55.334 54.000 -0.047 0.000 0.906 83 D CB 0.491 41.271 40.800 -0.033 0.000 1.047 83 D HN 0.387 nan 8.370 nan 0.000 0.458 84 K N -0.464 119.892 120.400 -0.073 0.000 2.435 84 K HA 0.582 4.903 4.320 0.001 0.000 0.251 84 K C -1.192 175.339 176.600 -0.114 0.000 0.954 84 K CA -0.678 55.557 56.287 -0.087 0.000 0.820 84 K CB 2.700 35.160 32.500 -0.066 0.000 1.292 84 K HN -0.001 nan 8.250 nan 0.000 0.436 85 L N 1.440 122.575 121.223 -0.147 0.000 2.362 85 L HA 0.451 4.792 4.340 0.001 0.000 0.275 85 L C -0.785 175.989 176.870 -0.160 0.000 0.998 85 L CA -1.025 53.689 54.840 -0.210 0.000 0.820 85 L CB 1.907 43.707 42.059 -0.431 0.000 1.270 85 L HN 0.682 nan 8.230 nan 0.000 0.415 86 c N 5.415 123.901 118.600 -0.189 0.000 2.303 86 c HA 0.713 5.283 4.570 0.001 0.000 0.341 86 c C 0.171 174.076 174.090 -0.308 0.000 1.244 86 c CA -0.456 55.740 56.329 -0.221 0.000 1.765 86 c CB -0.243 42.111 42.510 -0.261 0.000 2.379 86 c HN 0.592 nan 8.230 nan 0.000 0.530 87 V N 4.849 124.635 119.914 -0.213 0.000 2.823 87 V HA 0.681 4.802 4.120 0.001 0.000 0.312 87 V C -0.677 175.345 176.094 -0.121 0.000 1.072 87 V CA -0.927 61.286 62.300 -0.144 0.000 0.937 87 V CB 1.568 33.439 31.823 0.080 0.000 1.013 87 V HN 0.906 nan 8.190 nan 0.000 0.430 88 W N 3.555 124.900 121.300 0.073 0.000 2.311 88 W HA 0.314 4.975 4.660 0.001 0.000 0.310 88 W C 0.571 177.157 176.519 0.112 0.000 1.274 88 W CA -0.014 57.376 57.345 0.076 0.000 1.215 88 W CB 1.170 30.657 29.460 0.046 0.000 1.227 88 W HN 1.028 nan 8.180 nan 0.000 0.523 89 N N 1.070 119.958 118.700 0.313 0.000 2.235 89 N HA -0.135 4.606 4.740 0.001 0.000 0.209 89 N C 0.297 175.917 175.510 0.182 0.000 1.122 89 N CA 0.026 53.219 53.050 0.238 0.000 0.845 89 N CB -0.429 38.181 38.487 0.206 0.000 1.004 89 N HN 0.251 nan 8.380 nan 0.000 0.499 90 N N 0.160 118.972 118.700 0.187 0.000 2.279 90 N HA 0.069 4.809 4.740 0.001 0.000 0.226 90 N C -0.596 174.961 175.510 0.078 0.000 1.126 90 N CA -0.045 53.071 53.050 0.111 0.000 0.846 90 N CB 0.326 38.865 38.487 0.087 0.000 1.050 90 N HN -0.017 nan 8.380 nan 0.000 0.502 91 K N -0.165 120.298 120.400 0.106 0.000 2.435 91 K HA 0.458 4.779 4.320 0.001 0.000 0.251 91 K C -0.990 175.653 176.600 0.072 0.000 0.954 91 K CA -0.381 55.951 56.287 0.074 0.000 0.820 91 K CB 2.017 34.568 32.500 0.083 0.000 1.292 91 K HN -0.039 nan 8.250 nan 0.000 0.436 92 T N 3.196 117.773 114.554 0.039 0.000 2.847 92 T HA 0.392 4.743 4.350 0.001 0.000 0.291 92 T C -2.171 172.531 174.700 0.003 0.000 0.998 92 T CA -1.264 60.846 62.100 0.018 0.000 0.967 92 T CB 1.507 70.378 68.868 0.006 0.000 0.954 92 T HN 0.361 nan 8.240 nan 0.000 0.441 93 P HA 0.208 nan 4.420 nan 0.000 0.274 93 P C -0.179 177.149 177.300 0.046 0.000 1.256 93 P CA -0.642 62.439 63.100 -0.031 0.000 0.795 93 P CB 0.596 32.239 31.700 -0.096 0.000 1.038 94 N N -0.507 118.230 118.700 0.061 0.000 2.294 94 N HA 0.061 4.802 4.740 0.001 0.000 0.248 94 N C 0.197 175.898 175.510 0.317 0.000 1.242 94 N CA 0.331 53.516 53.050 0.226 0.000 0.848 94 N CB 0.136 38.812 38.487 0.316 0.000 1.084 94 N HN 0.340 nan 8.380 nan 0.000 0.457 95 S N 2.190 118.093 115.700 0.338 0.000 2.451 95 S HA 0.375 4.846 4.470 0.001 0.000 0.301 95 S C -0.179 174.637 174.600 0.361 0.000 1.116 95 S CA -0.862 57.556 58.200 0.363 0.000 1.093 95 S CB 0.390 63.831 63.200 0.401 0.000 1.017 95 S HN 0.328 nan 8.310 nan 0.000 0.482 96 I N 4.622 125.334 120.570 0.238 0.000 2.471 96 I HA 0.247 4.418 4.170 0.001 0.000 0.286 96 I C 1.105 177.236 176.117 0.024 0.000 1.079 96 I CA -0.157 61.176 61.300 0.054 0.000 1.398 96 I CB 1.195 39.208 38.000 0.023 0.000 1.403 96 I HN 0.869 nan 8.210 nan 0.000 0.530 97 A N 5.288 127.904 122.820 -0.341 0.000 2.026 97 A HA 0.737 5.058 4.320 0.001 0.000 0.201 97 A C 0.752 178.141 177.584 -0.325 0.000 1.318 97 A CA 0.618 52.280 52.037 -0.625 0.000 0.857 97 A CB 0.339 18.413 19.000 -1.543 0.000 0.939 97 A HN 0.730 nan 8.150 nan 0.000 0.476 98 A N -0.912 121.745 122.820 -0.271 0.000 2.606 98 A HA 0.709 5.030 4.320 0.001 0.000 0.293 98 A C -1.294 176.211 177.584 -0.131 0.000 1.082 98 A CA -0.277 51.661 52.037 -0.165 0.000 0.685 98 A CB 0.833 19.735 19.000 -0.164 0.000 1.284 98 A HN 0.658 nan 8.150 nan 0.000 0.408 99 I N 0.915 121.435 120.570 -0.082 0.000 2.730 99 I HA 0.724 4.895 4.170 0.001 0.000 0.298 99 I C -0.281 175.809 176.117 -0.045 0.000 1.089 99 I CA -0.306 60.956 61.300 -0.064 0.000 1.041 99 I CB 2.279 40.261 38.000 -0.030 0.000 1.235 99 I HN 0.954 nan 8.210 nan 0.000 0.423 100 S N 6.686 122.361 115.700 -0.042 0.000 2.570 100 S HA 0.826 5.296 4.470 0.001 0.000 0.286 100 S C -0.989 173.600 174.600 -0.019 0.000 1.099 100 S CA -0.837 57.346 58.200 -0.029 0.000 0.913 100 S CB 2.121 65.300 63.200 -0.035 0.000 1.085 100 S HN 0.611 nan 8.310 nan 0.000 0.480 101 M N 2.140 121.733 119.600 -0.011 0.000 2.324 101 M HA 0.482 4.963 4.480 0.001 0.000 0.288 101 M C -1.000 175.296 176.300 -0.007 0.000 1.097 101 M CA -0.493 54.804 55.300 -0.004 0.000 0.928 101 M CB 2.739 35.342 32.600 0.005 0.000 1.648 101 M HN 0.888 nan 8.290 nan 0.000 0.460 102 K N 1.242 121.637 120.400 -0.007 0.000 2.259 102 K HA 0.744 5.065 4.320 0.001 0.000 0.249 102 K C -1.278 175.319 176.600 -0.005 0.000 0.942 102 K CA -0.830 55.452 56.287 -0.007 0.000 0.816 102 K CB 2.153 34.647 32.500 -0.010 0.000 1.155 102 K HN 0.576 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.741 4.740 0.001 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667