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 1jqy_1_W 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 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.016 19.000 0.027 0.000 0.831 2 P HA 0.414 nan 4.420 nan 0.000 0.269 2 P C -0.164 177.145 177.300 0.015 0.000 1.211 2 P CA 0.311 63.424 63.100 0.021 0.000 0.781 2 P CB 0.512 32.232 31.700 0.034 0.000 0.877 3 Q N -0.786 119.020 119.800 0.009 0.000 2.245 3 Q HA 0.148 4.488 4.340 -0.000 0.000 0.236 3 Q C -0.062 175.939 176.000 0.002 0.000 0.842 3 Q CA 0.415 56.221 55.803 0.005 0.000 0.945 3 Q CB 0.559 29.298 28.738 0.002 0.000 1.122 3 Q HN 0.727 nan 8.270 nan 0.000 0.506 4 T N -3.950 110.605 114.554 0.003 0.000 2.894 4 T HA 0.352 4.702 4.350 -0.000 0.000 0.309 4 T C 0.637 175.334 174.700 -0.005 0.000 1.208 4 T CA -0.747 61.350 62.100 -0.003 0.000 1.016 4 T CB 0.646 69.510 68.868 -0.006 0.000 1.192 4 T HN 0.058 nan 8.240 nan 0.000 0.491 5 I N 0.996 121.557 120.570 -0.016 0.000 2.264 5 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 5 I C 2.179 178.282 176.117 -0.023 0.000 1.111 5 I CA 1.799 63.083 61.300 -0.027 0.000 1.382 5 I CB -0.134 37.839 38.000 -0.045 0.000 1.060 5 I HN 0.868 nan 8.210 nan 0.000 0.418 6 T N 0.229 114.771 114.554 -0.019 0.000 2.701 6 T HA -0.227 4.123 4.350 -0.000 0.000 0.263 6 T C 1.638 176.338 174.700 0.001 0.000 1.040 6 T CA 1.630 63.721 62.100 -0.015 0.000 1.147 6 T CB -0.213 68.643 68.868 -0.019 0.000 0.865 6 T HN 0.505 nan 8.240 nan 0.000 0.426 7 E N 0.980 121.182 120.200 0.003 0.000 2.026 7 E HA -0.210 4.140 4.350 -0.000 0.000 0.206 7 E C 2.254 178.872 176.600 0.030 0.000 1.028 7 E CA 1.550 57.956 56.400 0.011 0.000 0.845 7 E CB -0.484 29.221 29.700 0.007 0.000 0.772 7 E HN 0.406 nan 8.360 nan 0.000 0.462 8 L N 0.680 121.928 121.223 0.041 0.000 2.034 8 L HA -0.297 4.043 4.340 -0.000 0.000 0.217 8 L C 2.774 179.731 176.870 0.147 0.000 1.077 8 L CA 2.104 56.998 54.840 0.091 0.000 0.769 8 L CB -0.520 41.578 42.059 0.065 0.000 0.890 8 L HN 0.553 nan 8.230 nan 0.000 0.435 9 c N -0.209 118.433 118.600 0.070 0.000 2.411 9 c HA -0.153 4.417 4.570 -0.000 0.000 0.279 9 c C 3.228 177.402 174.090 0.139 0.000 1.288 9 c CA 1.301 57.668 56.329 0.063 0.000 1.764 9 c CB -1.035 41.457 42.510 -0.030 0.000 1.974 9 c HN 0.820 nan 8.230 nan 0.000 0.498 10 S N -0.399 115.351 115.700 0.083 0.000 2.603 10 S HA -0.012 4.458 4.470 -0.000 0.000 0.229 10 S C 1.268 175.880 174.600 0.020 0.000 0.972 10 S CA 1.062 59.292 58.200 0.049 0.000 0.935 10 S CB -0.705 62.505 63.200 0.018 0.000 0.769 10 S HN 0.802 nan 8.310 nan 0.000 0.536 11 E N -0.501 119.700 120.200 0.001 0.000 2.447 11 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 11 E C -0.730 175.602 176.600 -0.447 0.000 1.028 11 E CA 0.092 56.348 56.400 -0.239 0.000 0.876 11 E CB 0.211 29.704 29.700 -0.346 0.000 0.885 11 E HN 0.666 nan 8.360 nan 0.000 0.500 12 Y N 0.243 120.576 120.300 0.055 0.000 2.487 12 Y HA 0.363 4.913 4.550 -0.000 0.000 0.337 12 Y C 0.508 176.472 175.900 0.108 0.000 1.076 12 Y CA -1.024 57.143 58.100 0.111 0.000 1.115 12 Y CB 1.049 39.606 38.460 0.162 0.000 1.235 12 Y HN -0.248 nan 8.280 nan 0.000 0.468 13 R N 1.127 121.800 120.500 0.288 0.000 2.500 13 R HA 0.236 4.575 4.340 -0.000 0.000 0.277 13 R C -0.395 176.071 176.300 0.277 0.000 1.026 13 R CA -0.177 56.047 56.100 0.206 0.000 1.058 13 R CB 0.260 30.646 30.300 0.144 0.000 1.078 13 R HN 1.022 nan 8.270 nan 0.000 0.509 14 N N 0.221 119.044 118.700 0.205 0.000 2.754 14 N HA -0.216 4.523 4.740 -0.000 0.000 0.248 14 N C -1.175 174.496 175.510 0.270 0.000 1.093 14 N CA 1.024 54.206 53.050 0.220 0.000 0.699 14 N CB -1.039 37.579 38.487 0.218 0.000 1.016 14 N HN 0.734 nan 8.380 nan 0.000 0.552 15 T N -2.226 112.431 114.554 0.172 0.000 2.900 15 T HA 0.642 4.992 4.350 -0.000 0.000 0.295 15 T C -0.667 174.056 174.700 0.037 0.000 1.044 15 T CA -0.862 61.272 62.100 0.056 0.000 0.995 15 T CB 2.772 71.606 68.868 -0.057 0.000 1.072 15 T HN 0.323 nan 8.240 nan 0.000 0.473 16 Q N 1.368 121.180 119.800 0.019 0.000 2.511 16 Q HA 0.653 4.993 4.340 -0.000 0.000 0.289 16 Q C -1.591 174.411 176.000 0.004 0.000 1.021 16 Q CA -1.318 54.487 55.803 0.004 0.000 0.785 16 Q CB 1.542 30.273 28.738 -0.012 0.000 1.472 16 Q HN 0.524 nan 8.270 nan 0.000 0.411 17 I N 2.432 122.978 120.570 -0.040 0.000 2.307 17 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 17 I C -0.975 175.102 176.117 -0.065 0.000 1.021 17 I CA -0.588 60.692 61.300 -0.033 0.000 1.224 17 I CB -0.005 37.964 38.000 -0.051 0.000 1.376 17 I HN 0.635 nan 8.210 nan 0.000 0.470 18 Y N 4.220 124.478 120.300 -0.070 0.000 2.350 18 Y HA 0.188 4.738 4.550 -0.000 0.000 0.340 18 Y C 1.157 176.996 175.900 -0.103 0.000 1.006 18 Y CA 0.011 58.082 58.100 -0.048 0.000 1.166 18 Y CB 1.101 39.560 38.460 -0.002 0.000 1.168 18 Y HN 0.404 nan 8.280 nan 0.000 0.502 19 T N 5.828 120.391 114.554 0.015 0.000 2.737 19 T HA 0.237 4.587 4.350 -0.000 0.000 0.296 19 T C 1.313 175.978 174.700 -0.058 0.000 0.922 19 T CA 0.116 62.196 62.100 -0.033 0.000 1.079 19 T CB 0.188 69.032 68.868 -0.041 0.000 0.892 19 T HN 0.632 nan 8.240 nan 0.000 0.514 20 I N 3.086 123.571 120.570 -0.142 0.000 2.729 20 I HA 0.072 4.242 4.170 -0.000 0.000 0.256 20 I C 1.115 177.105 176.117 -0.212 0.000 1.115 20 I CA 0.010 61.141 61.300 -0.282 0.000 1.446 20 I CB -0.017 37.627 38.000 -0.594 0.000 1.176 20 I HN 0.630 nan 8.210 nan 0.000 0.446 21 N N 2.449 121.068 118.700 -0.135 0.000 2.678 21 N HA -0.250 4.490 4.740 -0.000 0.000 0.268 21 N C -1.080 174.399 175.510 -0.052 0.000 1.010 21 N CA 0.864 53.872 53.050 -0.070 0.000 0.784 21 N CB -0.705 37.755 38.487 -0.046 0.000 0.905 21 N HN 0.487 nan 8.380 nan 0.000 0.552 22 D N -0.922 119.457 120.400 -0.035 0.000 2.721 22 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 22 D C -0.956 175.479 176.300 0.226 0.000 1.208 22 D CA -0.611 53.428 54.000 0.066 0.000 0.755 22 D CB 0.742 41.592 40.800 0.083 0.000 1.732 22 D HN 0.442 nan 8.370 nan 0.000 0.490 23 K N 1.913 122.442 120.400 0.215 0.000 2.286 23 K HA 0.375 4.695 4.320 -0.000 0.000 0.256 23 K C 0.158 176.971 176.600 0.355 0.000 0.999 23 K CA -0.379 56.050 56.287 0.236 0.000 0.908 23 K CB 0.626 33.194 32.500 0.114 0.000 0.981 23 K HN 0.370 nan 8.250 nan 0.000 0.500 24 I N 2.112 122.818 120.570 0.227 0.000 2.634 24 I HA -0.094 4.076 4.170 -0.000 0.000 0.284 24 I C 1.217 177.394 176.117 0.099 0.000 1.124 24 I CA -0.302 60.989 61.300 -0.015 0.000 1.417 24 I CB 0.675 38.694 38.000 0.032 0.000 1.396 24 I HN 0.663 nan 8.210 nan 0.000 0.571 25 L N 4.706 125.908 121.223 -0.035 0.000 2.130 25 L HA 0.174 4.514 4.340 -0.000 0.000 0.200 25 L C 0.947 177.868 176.870 0.086 0.000 1.075 25 L CA 1.319 56.201 54.840 0.070 0.000 0.768 25 L CB 0.113 42.200 42.059 0.046 0.000 0.933 25 L HN 0.593 nan 8.230 nan 0.000 0.451 26 S N -1.248 114.405 115.700 -0.077 0.000 2.502 26 S HA 0.412 4.882 4.470 -0.000 0.000 0.304 26 S C -1.436 172.985 174.600 -0.299 0.000 1.097 26 S CA -0.553 57.549 58.200 -0.163 0.000 1.045 26 S CB 0.672 63.794 63.200 -0.131 0.000 1.019 26 S HN 0.211 nan 8.310 nan 0.000 0.481 27 Y N 3.429 123.326 120.300 -0.672 0.000 2.341 27 Y HA 0.635 5.185 4.550 -0.000 0.000 0.338 27 Y C -0.394 175.292 175.900 -0.358 0.000 0.965 27 Y CA -0.216 57.539 58.100 -0.576 0.000 1.108 27 Y CB 1.821 39.774 38.460 -0.846 0.000 1.180 27 Y HN 0.592 nan 8.280 nan 0.000 0.458 28 T N 6.494 120.677 114.554 -0.619 0.000 2.876 28 T HA 0.335 4.685 4.350 -0.000 0.000 0.289 28 T C -1.613 172.721 174.700 -0.610 0.000 1.014 28 T CA -0.764 61.066 62.100 -0.451 0.000 0.986 28 T CB 1.283 69.992 68.868 -0.264 0.000 1.021 28 T HN 0.731 nan 8.240 nan 0.000 0.458 29 E N 1.581 121.570 120.200 -0.351 0.000 2.275 29 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 29 E C -1.429 175.100 176.600 -0.118 0.000 0.882 29 E CA -0.605 55.636 56.400 -0.264 0.000 0.758 29 E CB 1.634 31.262 29.700 -0.121 0.000 1.195 29 E HN 0.519 nan 8.360 nan 0.000 0.419 30 S N 3.806 119.450 115.700 -0.093 0.000 2.526 30 S HA 0.445 4.914 4.470 -0.000 0.000 0.293 30 S C 0.011 174.591 174.600 -0.033 0.000 1.092 30 S CA -0.696 57.471 58.200 -0.055 0.000 0.980 30 S CB 0.998 64.163 63.200 -0.058 0.000 1.048 30 S HN 0.650 nan 8.310 nan 0.000 0.483 31 M N 3.040 122.627 119.600 -0.020 0.000 2.589 31 M HA 0.590 5.070 4.480 -0.000 0.000 0.344 31 M C 0.191 176.484 176.300 -0.012 0.000 1.168 31 M CA -0.613 54.680 55.300 -0.012 0.000 0.956 31 M CB 0.455 33.053 32.600 -0.004 0.000 1.370 31 M HN 0.455 nan 8.290 nan 0.000 0.518 32 A N 1.595 124.406 122.820 -0.016 0.000 2.354 32 A HA 0.643 4.963 4.320 -0.000 0.000 0.281 32 A C 0.943 178.520 177.584 -0.012 0.000 1.174 32 A CA -0.240 51.788 52.037 -0.014 0.000 0.828 32 A CB -0.289 18.701 19.000 -0.017 0.000 1.099 32 A HN 0.662 nan 8.150 nan 0.000 0.516 33 G N 1.815 110.610 108.800 -0.009 0.000 2.164 33 G HA2 0.172 4.132 3.960 -0.000 0.000 0.259 33 G HA3 0.172 4.132 3.960 -0.000 0.000 0.259 33 G C 0.655 175.550 174.900 -0.008 0.000 0.894 33 G CA 0.897 45.993 45.100 -0.007 0.000 0.961 33 G HN 1.130 nan 8.290 nan 0.000 0.369 34 K N 0.003 120.398 120.400 -0.007 0.000 3.604 34 K HA -0.145 4.174 4.320 -0.000 0.000 0.271 34 K C 1.254 177.849 176.600 -0.009 0.000 1.180 34 K CA 1.506 57.789 56.287 -0.007 0.000 1.017 34 K CB -0.728 31.767 32.500 -0.007 0.000 1.292 34 K HN 0.464 nan 8.250 nan 0.000 0.501 35 R N 1.335 121.827 120.500 -0.013 0.000 2.816 35 R HA 0.144 4.484 4.340 -0.000 0.000 0.382 35 R C -1.000 175.286 176.300 -0.023 0.000 1.140 35 R CA -0.145 55.944 56.100 -0.019 0.000 1.050 35 R CB 0.575 30.861 30.300 -0.024 0.000 1.396 35 R HN 0.195 nan 8.270 nan 0.000 0.583 36 E N 2.178 122.368 120.200 -0.017 0.000 1.802 36 E HA 0.131 4.481 4.350 -0.000 0.000 0.265 36 E C 0.532 177.117 176.600 -0.026 0.000 1.168 36 E CA 0.136 56.524 56.400 -0.020 0.000 1.033 36 E CB 0.175 29.867 29.700 -0.013 0.000 1.095 36 E HN 0.308 nan 8.360 nan 0.000 0.436 37 M N -1.504 118.071 119.600 -0.041 0.000 2.843 37 M HA 0.691 5.171 4.480 -0.000 0.000 0.273 37 M C -1.243 175.000 176.300 -0.096 0.000 1.286 37 M CA -1.243 54.027 55.300 -0.050 0.000 0.807 37 M CB 1.537 34.114 32.600 -0.038 0.000 1.684 37 M HN -0.078 nan 8.290 nan 0.000 0.458 38 V N 1.494 121.339 119.914 -0.114 0.000 2.735 38 V HA 0.675 4.795 4.120 -0.000 0.000 0.310 38 V C -0.907 175.077 176.094 -0.183 0.000 1.061 38 V CA -0.561 61.606 62.300 -0.221 0.000 0.913 38 V CB 2.241 33.922 31.823 -0.236 0.000 1.005 38 V HN 0.723 nan 8.190 nan 0.000 0.428 39 I N 5.599 126.014 120.570 -0.259 0.000 2.498 39 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 39 I C -0.628 175.347 176.117 -0.236 0.000 1.032 39 I CA -0.647 60.544 61.300 -0.183 0.000 1.073 39 I CB 1.959 39.866 38.000 -0.155 0.000 1.251 39 I HN 0.585 nan 8.210 nan 0.000 0.426 40 I N 2.050 122.532 120.570 -0.146 0.000 2.740 40 I HA 0.870 5.040 4.170 -0.000 0.000 0.303 40 I C -0.254 175.751 176.117 -0.186 0.000 1.044 40 I CA -0.373 60.817 61.300 -0.184 0.000 1.064 40 I CB 2.412 40.317 38.000 -0.158 0.000 1.249 40 I HN 0.636 nan 8.210 nan 0.000 0.433 41 T N 0.593 114.974 114.554 -0.290 0.000 2.901 41 T HA 0.748 5.098 4.350 -0.000 0.000 0.293 41 T C -1.035 173.434 174.700 -0.386 0.000 1.084 41 T CA -0.506 61.464 62.100 -0.217 0.000 1.008 41 T CB 1.753 70.556 68.868 -0.108 0.000 1.170 41 T HN 0.512 nan 8.240 nan 0.000 0.509 42 F N -0.058 119.934 119.950 0.071 0.000 2.640 42 F HA 0.628 5.155 4.527 -0.000 0.000 0.324 42 F C 1.605 177.441 175.800 0.060 0.000 1.077 42 F CA -1.369 56.685 58.000 0.089 0.000 0.965 42 F CB 2.063 41.136 39.000 0.123 0.000 1.351 42 F HN 0.674 nan 8.300 nan 0.000 0.487 43 K N 0.373 120.957 120.400 0.308 0.000 2.044 43 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 43 K C 1.990 178.673 176.600 0.139 0.000 1.049 43 K CA 2.074 58.467 56.287 0.176 0.000 0.927 43 K CB -0.221 32.374 32.500 0.157 0.000 0.713 43 K HN 0.685 nan 8.250 nan 0.000 0.443 44 S N -1.106 114.689 115.700 0.158 0.000 2.465 44 S HA -0.078 4.392 4.470 -0.000 0.000 0.241 44 S C 1.498 176.160 174.600 0.104 0.000 1.000 44 S CA 1.185 59.455 58.200 0.116 0.000 0.964 44 S CB -0.354 62.916 63.200 0.117 0.000 0.763 44 S HN 0.585 nan 8.310 nan 0.000 0.512 45 G N 0.214 109.083 108.800 0.116 0.000 2.175 45 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.244 45 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.244 45 G C -0.213 174.705 174.900 0.030 0.000 0.982 45 G CA 0.086 45.224 45.100 0.062 0.000 0.641 45 G HN 0.616 nan 8.290 nan 0.000 0.527 46 E N 0.924 121.170 120.200 0.076 0.000 2.413 46 E HA 0.459 4.809 4.350 -0.000 0.000 0.263 46 E C -0.056 176.440 176.600 -0.173 0.000 1.015 46 E CA 0.899 57.257 56.400 -0.070 0.000 0.916 46 E CB 0.545 30.288 29.700 0.073 0.000 0.947 46 E HN 0.143 nan 8.360 nan 0.000 0.440 47 T N 3.554 117.771 114.554 -0.561 0.000 2.881 47 T HA 0.440 4.790 4.350 -0.000 0.000 0.291 47 T C -1.146 173.042 174.700 -0.853 0.000 0.990 47 T CA -0.587 61.224 62.100 -0.482 0.000 0.976 47 T CB 0.230 68.940 68.868 -0.264 0.000 0.970 47 T HN 0.186 nan 8.240 nan 0.000 0.438 48 F N 2.219 122.145 119.950 -0.040 0.000 2.538 48 F HA 0.650 5.177 4.527 -0.000 0.000 0.325 48 F C 0.490 176.265 175.800 -0.042 0.000 1.066 48 F CA -0.991 56.987 58.000 -0.037 0.000 0.946 48 F CB 1.837 40.839 39.000 0.003 0.000 1.199 48 F HN 0.499 nan 8.300 nan 0.000 0.473 49 Q N -0.128 119.784 119.800 0.186 0.000 2.552 49 Q HA 0.882 5.222 4.340 -0.000 0.000 0.289 49 Q C -2.157 173.915 176.000 0.121 0.000 1.097 49 Q CA -1.056 54.803 55.803 0.094 0.000 0.812 49 Q CB 2.494 31.263 28.738 0.051 0.000 1.460 49 Q HN 0.438 nan 8.270 nan 0.000 0.452 50 V N 1.537 121.495 119.914 0.073 0.000 2.447 50 V HA 0.273 4.393 4.120 -0.000 0.000 0.292 50 V C -0.735 175.397 176.094 0.062 0.000 1.021 50 V CA -0.617 61.730 62.300 0.079 0.000 0.850 50 V CB 1.463 33.310 31.823 0.040 0.000 1.005 50 V HN 0.783 nan 8.190 nan 0.000 0.426 51 E N 2.374 122.637 120.200 0.105 0.000 2.392 51 E HA 0.338 4.687 4.350 -0.000 0.000 0.256 51 E C -0.367 176.271 176.600 0.064 0.000 1.145 51 E CA -0.566 55.890 56.400 0.093 0.000 0.929 51 E CB 1.310 31.100 29.700 0.150 0.000 0.998 51 E HN 0.443 nan 8.360 nan 0.000 0.442 52 V N 3.513 123.460 119.914 0.055 0.000 2.617 52 V HA 0.004 4.124 4.120 -0.000 0.000 0.304 52 V C -1.990 174.159 176.094 0.093 0.000 1.040 52 V CA -1.037 61.286 62.300 0.039 0.000 1.149 52 V CB -0.076 31.762 31.823 0.026 0.000 0.914 52 V HN 0.592 nan 8.190 nan 0.000 0.487 53 P HA 0.318 nan 4.420 nan 0.000 0.267 53 P C 0.210 177.625 177.300 0.191 0.000 1.205 53 P CA 0.460 63.562 63.100 0.003 0.000 0.765 53 P CB 0.923 32.567 31.700 -0.094 0.000 0.828 54 G N 0.875 109.944 108.800 0.449 0.000 3.107 54 G HA2 0.341 4.301 3.960 -0.000 0.000 0.233 54 G HA3 0.341 4.301 3.960 -0.000 0.000 0.233 54 G C 0.631 175.566 174.900 0.058 0.000 1.168 54 G CA -0.101 45.085 45.100 0.144 0.000 0.801 54 G HN 0.358 nan 8.290 nan 0.000 0.605 55 S N -0.256 115.422 115.700 -0.037 0.000 2.562 55 S HA -0.050 4.420 4.470 -0.000 0.000 0.221 55 S C 1.734 176.261 174.600 -0.121 0.000 0.975 55 S CA 1.432 59.599 58.200 -0.056 0.000 0.918 55 S CB 0.138 63.308 63.200 -0.049 0.000 0.772 55 S HN 0.608 nan 8.310 nan 0.000 0.531 56 Q N 1.100 120.745 119.800 -0.257 0.000 2.402 56 Q HA 0.129 4.469 4.340 -0.000 0.000 0.206 56 Q C -0.363 175.404 176.000 -0.389 0.000 0.919 56 Q CA 0.480 56.076 55.803 -0.346 0.000 0.923 56 Q CB -0.816 27.656 28.738 -0.442 0.000 1.048 56 Q HN 0.720 nan 8.270 nan 0.000 0.515 57 H N 1.510 120.519 119.070 -0.103 0.000 2.562 57 H HA 0.431 4.987 4.556 -0.000 0.000 0.352 57 H C 0.496 175.805 175.328 -0.033 0.000 1.125 57 H CA -0.500 55.503 56.048 -0.074 0.000 1.379 57 H CB 1.107 30.838 29.762 -0.051 0.000 1.464 57 H HN 0.258 nan 8.280 nan 0.000 0.563 58 I N -1.302 119.339 120.570 0.118 0.000 2.918 58 I HA 0.215 4.385 4.170 -0.000 0.000 0.316 58 I C 0.513 176.674 176.117 0.073 0.000 1.001 58 I CA -0.868 60.477 61.300 0.075 0.000 1.142 58 I CB 1.098 39.137 38.000 0.065 0.000 1.356 58 I HN 0.457 nan 8.210 nan 0.000 0.524 59 D N 1.651 122.081 120.400 0.050 0.000 2.133 59 D HA -0.211 4.429 4.640 -0.000 0.000 0.192 59 D C 2.295 178.617 176.300 0.037 0.000 1.001 59 D CA 2.342 56.364 54.000 0.037 0.000 0.844 59 D CB -0.240 40.577 40.800 0.029 0.000 0.944 59 D HN 0.796 nan 8.370 nan 0.000 0.447 60 S N 0.198 115.924 115.700 0.044 0.000 2.442 60 S HA -0.174 4.296 4.470 -0.000 0.000 0.236 60 S C 1.711 176.338 174.600 0.044 0.000 1.007 60 S CA 0.773 58.999 58.200 0.043 0.000 0.965 60 S CB -0.358 62.873 63.200 0.052 0.000 0.773 60 S HN 0.383 nan 8.310 nan 0.000 0.504 61 Q N 0.726 120.558 119.800 0.052 0.000 2.398 61 Q HA 0.165 4.505 4.340 -0.000 0.000 0.204 61 Q C 1.919 177.909 176.000 -0.016 0.000 0.932 61 Q CA 0.327 56.155 55.803 0.041 0.000 0.916 61 Q CB -0.107 28.684 28.738 0.088 0.000 1.024 61 Q HN 0.568 nan 8.270 nan 0.000 0.504 62 K N 1.428 121.819 120.400 -0.015 0.000 2.032 62 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 62 K C 1.852 178.432 176.600 -0.034 0.000 1.048 62 K CA 1.319 57.582 56.287 -0.041 0.000 0.927 62 K CB -0.004 32.488 32.500 -0.014 0.000 0.712 62 K HN 0.117 nan 8.250 nan 0.000 0.441 63 K N 0.188 120.581 120.400 -0.011 0.000 2.167 63 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 63 K C 2.166 178.763 176.600 -0.006 0.000 1.052 63 K CA 0.838 57.121 56.287 -0.006 0.000 0.956 63 K CB -0.026 32.476 32.500 0.003 0.000 0.735 63 K HN 0.102 nan 8.250 nan 0.000 0.451 64 A N 1.436 124.255 122.820 -0.001 0.000 1.933 64 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 64 A C 2.075 179.657 177.584 -0.004 0.000 1.175 64 A CA 1.266 53.306 52.037 0.006 0.000 0.628 64 A CB -0.541 18.472 19.000 0.022 0.000 0.814 64 A HN 0.171 nan 8.150 nan 0.000 0.444 65 I N -0.430 120.121 120.570 -0.032 0.000 2.315 65 I HA -0.189 3.980 4.170 -0.000 0.000 0.248 65 I C 2.383 178.483 176.117 -0.028 0.000 1.117 65 I CA 1.127 62.395 61.300 -0.052 0.000 1.404 65 I CB -0.183 37.728 38.000 -0.147 0.000 1.071 65 I HN 0.280 nan 8.210 nan 0.000 0.419 66 E N 0.440 120.626 120.200 -0.024 0.000 2.072 66 E HA -0.218 4.132 4.350 -0.000 0.000 0.190 66 E C 2.146 178.750 176.600 0.008 0.000 0.982 66 E CA 0.819 57.215 56.400 -0.007 0.000 0.803 66 E CB -0.391 29.305 29.700 -0.007 0.000 0.755 66 E HN 0.436 nan 8.360 nan 0.000 0.453 67 R N 0.452 120.956 120.500 0.007 0.000 2.105 67 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 67 R C 2.288 178.601 176.300 0.022 0.000 1.135 67 R CA 1.653 57.761 56.100 0.014 0.000 0.967 67 R CB -0.189 30.118 30.300 0.011 0.000 0.861 67 R HN 0.063 nan 8.270 nan 0.000 0.442 68 M N 1.121 120.733 119.600 0.019 0.000 2.132 68 M HA -0.098 4.382 4.480 -0.000 0.000 0.263 68 M C 1.556 177.884 176.300 0.046 0.000 1.065 68 M CA 1.827 57.144 55.300 0.027 0.000 1.122 68 M CB 0.091 32.705 32.600 0.023 0.000 1.365 68 M HN 0.022 nan 8.290 nan 0.000 0.411 69 K N -0.186 120.244 120.400 0.049 0.000 2.148 69 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 69 K C 1.510 178.179 176.600 0.116 0.000 1.050 69 K CA 1.286 57.623 56.287 0.085 0.000 0.942 69 K CB -0.321 32.217 32.500 0.063 0.000 0.724 69 K HN 0.373 nan 8.250 nan 0.000 0.446 70 D N 0.534 120.977 120.400 0.071 0.000 2.087 70 D HA -0.131 4.509 4.640 -0.000 0.000 0.192 70 D C 1.903 178.235 176.300 0.053 0.000 0.993 70 D CA 1.501 55.533 54.000 0.054 0.000 0.828 70 D CB -0.589 40.230 40.800 0.031 0.000 0.968 70 D HN 0.082 nan 8.370 nan 0.000 0.448 71 T N 1.294 115.877 114.554 0.049 0.000 2.788 71 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 71 T C 2.206 176.950 174.700 0.073 0.000 1.044 71 T CA 0.613 62.741 62.100 0.046 0.000 1.139 71 T CB -0.263 68.626 68.868 0.035 0.000 0.867 71 T HN 0.112 nan 8.240 nan 0.000 0.454 72 L N 0.431 121.720 121.223 0.109 0.000 2.056 72 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 72 L C 2.846 179.830 176.870 0.190 0.000 1.078 72 L CA 1.297 56.236 54.840 0.165 0.000 0.749 72 L CB -0.572 41.599 42.059 0.187 0.000 0.901 72 L HN 0.156 nan 8.230 nan 0.000 0.433 73 R N 0.604 121.200 120.500 0.160 0.000 2.080 73 R HA -0.229 4.111 4.340 -0.000 0.000 0.236 73 R C 2.372 178.622 176.300 -0.083 0.000 1.137 73 R CA 1.983 58.008 56.100 -0.125 0.000 0.943 73 R CB -0.361 29.852 30.300 -0.145 0.000 0.846 73 R HN 0.193 nan 8.270 nan 0.000 0.431 74 I N 1.053 121.611 120.570 -0.021 0.000 2.142 74 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 74 I C 1.795 177.906 176.117 -0.010 0.000 1.078 74 I CA 2.021 63.306 61.300 -0.025 0.000 1.343 74 I CB -0.614 37.377 38.000 -0.014 0.000 1.046 74 I HN 0.238 nan 8.210 nan 0.000 0.405 75 T N 0.051 114.622 114.554 0.027 0.000 2.653 75 T HA -0.347 4.003 4.350 -0.000 0.000 0.267 75 T C 1.779 176.508 174.700 0.048 0.000 1.037 75 T CA 2.490 64.618 62.100 0.046 0.000 1.159 75 T CB -0.825 68.093 68.868 0.082 0.000 0.859 75 T HN 0.574 nan 8.240 nan 0.000 0.449 76 Y N 1.272 121.549 120.300 -0.039 0.000 2.293 76 Y HA 0.039 4.589 4.550 -0.000 0.000 0.291 76 Y C 1.950 177.803 175.900 -0.077 0.000 1.137 76 Y CA 0.923 58.991 58.100 -0.054 0.000 1.202 76 Y CB -0.385 38.028 38.460 -0.078 0.000 0.990 76 Y HN 0.178 nan 8.280 nan 0.000 0.537 77 L N -0.551 120.507 121.223 -0.276 0.000 2.179 77 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 77 L C 2.060 178.788 176.870 -0.236 0.000 1.096 77 L CA 1.612 56.272 54.840 -0.300 0.000 0.779 77 L CB -0.636 41.341 42.059 -0.137 0.000 0.922 77 L HN 0.313 nan 8.230 nan 0.000 0.443 78 T N -4.282 110.178 114.554 -0.156 0.000 3.122 78 T HA 0.097 4.447 4.350 -0.000 0.000 0.250 78 T C 0.518 175.154 174.700 -0.107 0.000 1.067 78 T CA -0.323 61.712 62.100 -0.109 0.000 0.966 78 T CB -0.061 68.771 68.868 -0.061 0.000 1.002 78 T HN 0.320 nan 8.240 nan 0.000 0.542 79 E N 1.050 121.159 120.200 -0.153 0.000 2.297 79 E HA -0.152 4.198 4.350 -0.000 0.000 0.228 79 E C -0.658 175.924 176.600 -0.031 0.000 1.213 79 E CA 0.310 56.650 56.400 -0.101 0.000 0.712 79 E CB -2.183 27.457 29.700 -0.100 0.000 1.202 79 E HN 0.499 nan 8.360 nan 0.000 0.376 80 T N 0.831 115.379 114.554 -0.011 0.000 2.910 80 T HA 0.197 4.547 4.350 -0.000 0.000 0.293 80 T C 0.444 175.172 174.700 0.046 0.000 1.015 80 T CA -0.399 61.708 62.100 0.012 0.000 1.094 80 T CB 1.169 70.043 68.868 0.010 0.000 0.968 80 T HN 0.072 nan 8.240 nan 0.000 0.521 81 K N 3.177 123.600 120.400 0.039 0.000 2.284 81 K HA 0.323 4.643 4.320 -0.000 0.000 0.287 81 K C -0.126 176.501 176.600 0.046 0.000 1.081 81 K CA -0.310 56.008 56.287 0.051 0.000 0.910 81 K CB 0.272 32.789 32.500 0.028 0.000 1.088 81 K HN 0.525 nan 8.250 nan 0.000 0.478 82 I N 3.186 123.802 120.570 0.076 0.000 2.634 82 I HA -0.115 4.055 4.170 -0.000 0.000 0.284 82 I C 1.221 177.328 176.117 -0.018 0.000 1.124 82 I CA 0.182 61.510 61.300 0.046 0.000 1.417 82 I CB 0.778 38.840 38.000 0.104 0.000 1.396 82 I HN 0.755 nan 8.210 nan 0.000 0.571 83 D N 4.952 125.332 120.400 -0.033 0.000 2.589 83 D HA 0.130 4.770 4.640 -0.000 0.000 0.262 83 D C 0.133 176.385 176.300 -0.081 0.000 1.410 83 D CA 0.943 54.912 54.000 -0.051 0.000 1.044 83 D CB 0.420 41.199 40.800 -0.035 0.000 1.016 83 D HN 0.332 nan 8.370 nan 0.000 0.349 84 K N -0.279 120.076 120.400 -0.075 0.000 2.166 84 K HA 0.597 4.916 4.320 -0.000 0.000 0.245 84 K C -0.816 175.710 176.600 -0.123 0.000 0.967 84 K CA -0.612 55.620 56.287 -0.091 0.000 0.863 84 K CB 2.362 34.821 32.500 -0.067 0.000 1.107 84 K HN 0.107 nan 8.250 nan 0.000 0.436 85 L N 1.942 123.071 121.223 -0.156 0.000 2.372 85 L HA 0.315 4.655 4.340 -0.000 0.000 0.273 85 L C -0.866 175.903 176.870 -0.169 0.000 0.989 85 L CA -0.922 53.779 54.840 -0.232 0.000 0.841 85 L CB 1.688 43.453 42.059 -0.491 0.000 1.225 85 L HN 0.748 nan 8.230 nan 0.000 0.414 86 c N 6.108 124.599 118.600 -0.183 0.000 2.464 86 c HA 0.577 5.147 4.570 -0.000 0.000 0.370 86 c C 0.446 174.370 174.090 -0.277 0.000 1.267 86 c CA -0.394 55.816 56.329 -0.199 0.000 1.781 86 c CB -0.553 41.820 42.510 -0.228 0.000 2.431 86 c HN 0.554 nan 8.230 nan 0.000 0.556 87 V N 4.478 124.291 119.914 -0.168 0.000 2.864 87 V HA 0.638 4.758 4.120 -0.000 0.000 0.314 87 V C -0.508 175.523 176.094 -0.105 0.000 1.073 87 V CA -0.982 61.246 62.300 -0.120 0.000 0.956 87 V CB 1.541 33.448 31.823 0.141 0.000 1.023 87 V HN 0.878 nan 8.190 nan 0.000 0.435 88 W N 3.927 125.282 121.300 0.092 0.000 2.422 88 W HA 0.238 4.898 4.660 -0.000 0.000 0.349 88 W C 1.088 177.670 176.519 0.106 0.000 1.062 88 W CA -0.176 57.218 57.345 0.081 0.000 1.497 88 W CB 0.400 29.890 29.460 0.049 0.000 1.407 88 W HN 1.083 nan 8.180 nan 0.000 0.393 89 N N 1.580 120.457 118.700 0.294 0.000 2.205 89 N HA -0.283 4.456 4.740 -0.000 0.000 0.186 89 N C 0.951 176.576 175.510 0.192 0.000 1.015 89 N CA 1.631 54.823 53.050 0.236 0.000 0.862 89 N CB -0.706 37.903 38.487 0.203 0.000 0.986 89 N HN 0.229 nan 8.380 nan 0.000 0.429 90 N N 0.113 118.923 118.700 0.185 0.000 2.668 90 N HA -0.074 4.665 4.740 -0.000 0.000 0.201 90 N C -0.593 174.969 175.510 0.086 0.000 1.408 90 N CA 0.512 53.631 53.050 0.114 0.000 0.905 90 N CB -0.084 38.453 38.487 0.083 0.000 1.093 90 N HN 0.239 nan 8.380 nan 0.000 0.453 91 K N -0.852 119.613 120.400 0.108 0.000 2.443 91 K HA 0.451 4.771 4.320 -0.000 0.000 0.251 91 K C -0.954 175.685 176.600 0.065 0.000 0.972 91 K CA -0.490 55.845 56.287 0.079 0.000 0.833 91 K CB 1.998 34.561 32.500 0.105 0.000 1.317 91 K HN -0.125 nan 8.250 nan 0.000 0.441 92 T N 3.044 117.618 114.554 0.033 0.000 2.890 92 T HA 0.424 4.774 4.350 -0.000 0.000 0.295 92 T C -2.404 172.289 174.700 -0.011 0.000 0.993 92 T CA -1.271 60.832 62.100 0.006 0.000 0.979 92 T CB 1.512 70.380 68.868 0.002 0.000 0.967 92 T HN 0.277 nan 8.240 nan 0.000 0.441 93 P HA 0.224 nan 4.420 nan 0.000 0.273 93 P C 0.052 177.351 177.300 -0.002 0.000 1.250 93 P CA -0.553 62.506 63.100 -0.069 0.000 0.793 93 P CB 0.440 32.058 31.700 -0.137 0.000 1.011 94 N N -0.476 118.209 118.700 -0.026 0.000 2.407 94 N HA 0.034 4.774 4.740 -0.000 0.000 0.250 94 N C -0.058 175.604 175.510 0.255 0.000 1.236 94 N CA 0.269 53.404 53.050 0.143 0.000 0.879 94 N CB 0.184 38.760 38.487 0.148 0.000 1.088 94 N HN 0.260 nan 8.380 nan 0.000 0.450 95 S N 2.770 118.648 115.700 0.296 0.000 2.439 95 S HA 0.253 4.722 4.470 -0.000 0.000 0.282 95 S C 0.283 175.061 174.600 0.295 0.000 1.170 95 S CA -0.757 57.649 58.200 0.343 0.000 1.054 95 S CB 0.038 63.545 63.200 0.511 0.000 0.956 95 S HN 0.292 nan 8.310 nan 0.000 0.490 96 I N 4.254 124.940 120.570 0.193 0.000 2.648 96 I HA 0.105 4.275 4.170 -0.000 0.000 0.284 96 I C 1.110 177.220 176.117 -0.012 0.000 1.153 96 I CA -0.106 61.210 61.300 0.027 0.000 1.426 96 I CB 0.882 38.887 38.000 0.009 0.000 1.381 96 I HN 0.787 nan 8.210 nan 0.000 0.571 97 A N 5.172 127.804 122.820 -0.313 0.000 1.995 97 A HA 0.712 5.032 4.320 -0.000 0.000 0.200 97 A C 0.653 178.049 177.584 -0.313 0.000 1.566 97 A CA 0.592 52.287 52.037 -0.571 0.000 0.895 97 A CB 0.264 18.488 19.000 -1.294 0.000 1.046 97 A HN 0.732 nan 8.150 nan 0.000 0.523 98 A N -0.669 121.988 122.820 -0.272 0.000 2.515 98 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 98 A C -1.054 176.449 177.584 -0.134 0.000 1.094 98 A CA -0.348 51.590 52.037 -0.166 0.000 0.718 98 A CB 1.064 19.976 19.000 -0.148 0.000 1.307 98 A HN 0.827 nan 8.150 nan 0.000 0.408 99 I N 0.630 121.148 120.570 -0.086 0.000 2.865 99 I HA 0.750 4.920 4.170 -0.000 0.000 0.302 99 I C -0.760 175.328 176.117 -0.049 0.000 1.140 99 I CA -0.410 60.848 61.300 -0.071 0.000 1.021 99 I CB 2.390 40.363 38.000 -0.044 0.000 1.233 99 I HN 0.918 nan 8.210 nan 0.000 0.427 100 S N 5.975 121.650 115.700 -0.043 0.000 2.540 100 S HA 0.815 5.285 4.470 -0.000 0.000 0.275 100 S C -1.048 173.540 174.600 -0.021 0.000 1.123 100 S CA -0.846 57.336 58.200 -0.031 0.000 0.907 100 S CB 2.024 65.201 63.200 -0.038 0.000 1.081 100 S HN 0.600 nan 8.310 nan 0.000 0.476 101 M N 2.003 121.596 119.600 -0.012 0.000 2.433 101 M HA 0.597 5.077 4.480 -0.000 0.000 0.290 101 M C -1.302 174.995 176.300 -0.006 0.000 1.173 101 M CA -0.279 55.018 55.300 -0.004 0.000 0.905 101 M CB 2.787 35.391 32.600 0.006 0.000 1.692 101 M HN 0.911 nan 8.290 nan 0.000 0.462 102 K N 0.824 121.221 120.400 -0.006 0.000 2.508 102 K HA 0.808 5.128 4.320 -0.000 0.000 0.260 102 K C -1.508 175.089 176.600 -0.004 0.000 0.949 102 K CA -0.958 55.325 56.287 -0.006 0.000 0.834 102 K CB 1.949 34.444 32.500 -0.009 0.000 1.365 102 K HN 0.803 nan 8.250 nan 0.000 0.437 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667