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_H 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 0.017 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.275 nan 4.420 nan 0.000 0.269 2 P C -0.180 177.128 177.300 0.013 0.000 1.215 2 P CA 0.053 63.164 63.100 0.018 0.000 0.780 2 P CB 0.704 32.422 31.700 0.030 0.000 0.898 3 Q N -0.431 119.373 119.800 0.007 0.000 2.317 3 Q HA 0.106 4.447 4.340 0.002 0.000 0.220 3 Q C 0.494 176.494 176.000 -0.001 0.000 0.873 3 Q CA 0.489 56.294 55.803 0.003 0.000 0.936 3 Q CB 0.613 29.352 28.738 0.001 0.000 1.105 3 Q HN 0.730 nan 8.270 nan 0.000 0.520 4 T N -3.634 110.919 114.554 -0.002 0.000 2.864 4 T HA 0.366 4.717 4.350 0.002 0.000 0.299 4 T C 0.680 175.373 174.700 -0.012 0.000 1.166 4 T CA -0.800 61.295 62.100 -0.009 0.000 1.007 4 T CB 1.231 70.092 68.868 -0.012 0.000 1.219 4 T HN 0.035 nan 8.240 nan 0.000 0.506 5 I N 0.980 121.536 120.570 -0.023 0.000 2.151 5 I HA -0.208 3.963 4.170 0.002 0.000 0.243 5 I C 2.291 178.386 176.117 -0.036 0.000 1.080 5 I CA 2.144 63.422 61.300 -0.037 0.000 1.339 5 I CB -0.326 37.642 38.000 -0.053 0.000 1.039 5 I HN 0.905 nan 8.210 nan 0.000 0.409 6 T N -0.019 114.516 114.554 -0.032 0.000 2.684 6 T HA -0.280 4.072 4.350 0.002 0.000 0.267 6 T C 1.758 176.451 174.700 -0.013 0.000 1.036 6 T CA 1.845 63.927 62.100 -0.029 0.000 1.148 6 T CB -0.395 68.456 68.868 -0.028 0.000 0.863 6 T HN 0.504 nan 8.240 nan 0.000 0.436 7 E N 0.606 120.803 120.200 -0.005 0.000 2.085 7 E HA -0.128 4.223 4.350 0.002 0.000 0.194 7 E C 2.216 178.832 176.600 0.027 0.000 0.994 7 E CA 0.873 57.277 56.400 0.006 0.000 0.801 7 E CB -0.220 29.482 29.700 0.004 0.000 0.743 7 E HN 0.435 nan 8.360 nan 0.000 0.453 8 L N 0.320 121.563 121.223 0.034 0.000 1.994 8 L HA -0.212 4.130 4.340 0.002 0.000 0.208 8 L C 2.668 179.622 176.870 0.138 0.000 1.071 8 L CA 1.667 56.557 54.840 0.082 0.000 0.745 8 L CB -0.446 41.643 42.059 0.050 0.000 0.892 8 L HN 0.343 nan 8.230 nan 0.000 0.431 9 c N -0.469 118.156 118.600 0.042 0.000 2.403 9 c HA -0.168 4.403 4.570 0.002 0.000 0.279 9 c C 2.951 177.098 174.090 0.094 0.000 1.269 9 c CA 1.522 57.857 56.329 0.010 0.000 1.774 9 c CB -0.971 41.497 42.510 -0.071 0.000 1.993 9 c HN 0.667 nan 8.230 nan 0.000 0.496 10 S N -0.123 115.618 115.700 0.068 0.000 2.515 10 S HA -0.073 4.398 4.470 0.002 0.000 0.231 10 S C 1.369 176.000 174.600 0.051 0.000 0.987 10 S CA 0.642 58.872 58.200 0.051 0.000 0.936 10 S CB -0.360 62.851 63.200 0.019 0.000 0.766 10 S HN 0.720 nan 8.310 nan 0.000 0.528 11 E N -0.252 119.990 120.200 0.070 0.000 2.502 11 E HA 0.070 4.422 4.350 0.002 0.000 0.194 11 E C -0.745 175.657 176.600 -0.329 0.000 1.062 11 E CA 0.331 56.663 56.400 -0.113 0.000 0.867 11 E CB 0.251 29.853 29.700 -0.164 0.000 0.888 11 E HN 0.501 nan 8.360 nan 0.000 0.510 12 Y N -0.478 119.843 120.300 0.036 0.000 2.602 12 Y HA 0.419 4.970 4.550 0.002 0.000 0.342 12 Y C 0.400 176.351 175.900 0.085 0.000 1.029 12 Y CA -1.153 56.999 58.100 0.086 0.000 1.080 12 Y CB 1.191 39.719 38.460 0.114 0.000 1.284 12 Y HN -0.290 nan 8.280 nan 0.000 0.485 13 R N 0.256 120.935 120.500 0.298 0.000 2.643 13 R HA 0.328 4.669 4.340 0.002 0.000 0.272 13 R C -0.427 176.039 176.300 0.276 0.000 0.995 13 R CA -0.790 55.438 56.100 0.213 0.000 1.032 13 R CB 0.593 30.985 30.300 0.154 0.000 1.126 13 R HN 0.889 nan 8.270 nan 0.000 0.505 14 N N -0.796 118.023 118.700 0.199 0.000 2.725 14 N HA -0.198 4.543 4.740 0.002 0.000 0.249 14 N C -0.943 174.701 175.510 0.224 0.000 1.103 14 N CA 1.184 54.363 53.050 0.216 0.000 0.707 14 N CB -0.974 37.663 38.487 0.251 0.000 1.043 14 N HN 0.764 nan 8.380 nan 0.000 0.553 15 T N -2.065 112.559 114.554 0.118 0.000 2.912 15 T HA 0.634 4.986 4.350 0.002 0.000 0.288 15 T C -0.529 174.168 174.700 -0.005 0.000 1.030 15 T CA -0.903 61.187 62.100 -0.016 0.000 1.020 15 T CB 2.656 71.427 68.868 -0.163 0.000 1.056 15 T HN 0.284 nan 8.240 nan 0.000 0.480 16 Q N 1.224 121.012 119.800 -0.021 0.000 2.418 16 Q HA 0.562 4.904 4.340 0.002 0.000 0.282 16 Q C -1.531 174.439 176.000 -0.050 0.000 1.044 16 Q CA -1.246 54.533 55.803 -0.041 0.000 0.813 16 Q CB 1.568 30.270 28.738 -0.060 0.000 1.428 16 Q HN 0.526 nan 8.270 nan 0.000 0.402 17 I N 2.637 123.151 120.570 -0.093 0.000 2.352 17 I HA 0.223 4.394 4.170 0.002 0.000 0.290 17 I C -0.814 175.232 176.117 -0.119 0.000 1.036 17 I CA -0.319 60.933 61.300 -0.080 0.000 1.336 17 I CB -0.071 37.882 38.000 -0.078 0.000 1.407 17 I HN 0.654 nan 8.210 nan 0.000 0.497 18 Y N 4.241 124.480 120.300 -0.103 0.000 2.335 18 Y HA 0.204 4.756 4.550 0.002 0.000 0.339 18 Y C 0.858 176.683 175.900 -0.124 0.000 0.987 18 Y CA -0.334 57.718 58.100 -0.081 0.000 1.140 18 Y CB 1.300 39.722 38.460 -0.063 0.000 1.173 18 Y HN 0.415 nan 8.280 nan 0.000 0.486 19 T N 5.870 120.433 114.554 0.015 0.000 2.782 19 T HA 0.167 4.519 4.350 0.002 0.000 0.298 19 T C 1.206 175.879 174.700 -0.045 0.000 0.944 19 T CA -0.165 61.916 62.100 -0.031 0.000 1.001 19 T CB 0.217 69.062 68.868 -0.039 0.000 0.932 19 T HN 0.472 nan 8.240 nan 0.000 0.524 20 I N 2.376 122.871 120.570 -0.125 0.000 2.512 20 I HA 0.073 4.244 4.170 0.002 0.000 0.247 20 I C 1.531 177.542 176.117 -0.177 0.000 1.094 20 I CA 0.517 61.663 61.300 -0.256 0.000 1.427 20 I CB -1.136 36.536 38.000 -0.546 0.000 1.149 20 I HN 0.625 nan 8.210 nan 0.000 0.438 21 N N 2.326 120.953 118.700 -0.122 0.000 2.725 21 N HA -0.225 4.516 4.740 0.002 0.000 0.251 21 N C -0.708 174.779 175.510 -0.038 0.000 1.031 21 N CA 0.881 53.894 53.050 -0.061 0.000 0.720 21 N CB -0.872 37.590 38.487 -0.041 0.000 0.930 21 N HN 0.542 nan 8.380 nan 0.000 0.543 22 D N -1.019 119.360 120.400 -0.035 0.000 2.648 22 D HA 0.308 4.949 4.640 0.002 0.000 0.244 22 D C -0.807 175.585 176.300 0.152 0.000 1.244 22 D CA -0.569 53.459 54.000 0.047 0.000 0.772 22 D CB 0.878 41.712 40.800 0.056 0.000 1.379 22 D HN 0.353 nan 8.370 nan 0.000 0.428 23 K N 1.108 121.615 120.400 0.178 0.000 2.138 23 K HA 0.477 4.798 4.320 0.002 0.000 0.251 23 K C 0.109 176.923 176.600 0.356 0.000 1.015 23 K CA -0.590 55.821 56.287 0.207 0.000 0.917 23 K CB 0.785 33.335 32.500 0.083 0.000 1.021 23 K HN 0.370 nan 8.250 nan 0.000 0.485 24 I N 2.625 123.348 120.570 0.255 0.000 2.556 24 I HA -0.092 4.079 4.170 0.002 0.000 0.284 24 I C 1.232 177.410 176.117 0.102 0.000 1.114 24 I CA -0.351 60.978 61.300 0.049 0.000 1.418 24 I CB 0.771 38.835 38.000 0.106 0.000 1.394 24 I HN 0.668 nan 8.210 nan 0.000 0.552 25 L N 6.140 127.353 121.223 -0.016 0.000 2.049 25 L HA 0.036 4.377 4.340 0.002 0.000 0.203 25 L C 0.985 177.944 176.870 0.148 0.000 1.074 25 L CA 1.420 56.309 54.840 0.082 0.000 0.749 25 L CB -0.048 42.043 42.059 0.052 0.000 0.907 25 L HN 0.751 nan 8.230 nan 0.000 0.439 26 S N -2.040 113.662 115.700 0.004 0.000 2.549 26 S HA 0.459 4.930 4.470 0.002 0.000 0.280 26 S C -1.201 173.282 174.600 -0.196 0.000 1.109 26 S CA -0.602 57.560 58.200 -0.063 0.000 0.905 26 S CB 1.338 64.492 63.200 -0.076 0.000 1.081 26 S HN 0.202 nan 8.310 nan 0.000 0.477 27 Y N 1.553 121.526 120.300 -0.545 0.000 2.331 27 Y HA 0.626 5.177 4.550 0.001 0.000 0.334 27 Y C -0.967 174.731 175.900 -0.336 0.000 0.960 27 Y CA -0.193 57.595 58.100 -0.520 0.000 1.130 27 Y CB 1.996 39.923 38.460 -0.888 0.000 1.164 27 Y HN 0.839 nan 8.280 nan 0.000 0.458 28 T N 6.521 120.621 114.554 -0.756 0.000 2.841 28 T HA 0.299 4.650 4.350 0.002 0.000 0.285 28 T C -1.361 172.916 174.700 -0.705 0.000 0.991 28 T CA -0.783 60.986 62.100 -0.553 0.000 0.966 28 T CB 1.331 70.017 68.868 -0.305 0.000 0.962 28 T HN 0.692 nan 8.240 nan 0.000 0.438 29 E N 1.929 121.833 120.200 -0.494 0.000 2.234 29 E HA 0.552 4.903 4.350 0.002 0.000 0.266 29 E C -1.314 175.198 176.600 -0.148 0.000 0.877 29 E CA -0.585 55.621 56.400 -0.324 0.000 0.758 29 E CB 1.532 31.125 29.700 -0.179 0.000 1.170 29 E HN 0.530 nan 8.360 nan 0.000 0.415 30 S N 4.156 119.790 115.700 -0.110 0.000 2.532 30 S HA 0.370 4.842 4.470 0.002 0.000 0.299 30 S C 0.131 174.706 174.600 -0.041 0.000 1.105 30 S CA -0.675 57.484 58.200 -0.068 0.000 1.018 30 S CB 0.809 63.968 63.200 -0.068 0.000 1.021 30 S HN 0.659 nan 8.310 nan 0.000 0.483 31 M N 3.759 123.343 119.600 -0.027 0.000 2.484 31 M HA 0.599 5.080 4.480 0.002 0.000 0.307 31 M C 0.318 176.609 176.300 -0.016 0.000 1.149 31 M CA -0.587 54.703 55.300 -0.017 0.000 0.972 31 M CB 0.320 32.915 32.600 -0.008 0.000 1.400 31 M HN 0.469 nan 8.290 nan 0.000 0.508 32 A N 1.527 124.335 122.820 -0.020 0.000 2.440 32 A HA 0.617 4.939 4.320 0.002 0.000 0.251 32 A C 0.830 178.406 177.584 -0.015 0.000 1.089 32 A CA -0.072 51.954 52.037 -0.017 0.000 0.779 32 A CB -0.156 18.832 19.000 -0.021 0.000 1.022 32 A HN 0.624 nan 8.150 nan 0.000 0.492 33 G N 1.425 110.218 108.800 -0.011 0.000 2.225 33 G HA2 0.362 4.323 3.960 0.002 0.000 0.245 33 G HA3 0.362 4.323 3.960 0.002 0.000 0.245 33 G C 0.616 175.510 174.900 -0.009 0.000 1.249 33 G CA 0.357 45.452 45.100 -0.009 0.000 0.919 33 G HN 0.993 nan 8.290 nan 0.000 0.486 34 K N 0.745 121.140 120.400 -0.008 0.000 3.553 34 K HA -0.150 4.171 4.320 0.002 0.000 0.303 34 K C 0.675 177.270 176.600 -0.009 0.000 1.327 34 K CA 1.140 57.424 56.287 -0.006 0.000 0.983 34 K CB -0.816 31.680 32.500 -0.007 0.000 1.275 34 K HN 0.542 nan 8.250 nan 0.000 0.453 35 R N 1.406 121.898 120.500 -0.013 0.000 2.727 35 R HA 0.133 4.474 4.340 0.002 0.000 0.410 35 R C -0.759 175.526 176.300 -0.024 0.000 1.101 35 R CA -0.166 55.922 56.100 -0.019 0.000 1.045 35 R CB 0.430 30.715 30.300 -0.025 0.000 1.380 35 R HN 0.186 nan 8.270 nan 0.000 0.587 36 E N 2.477 122.667 120.200 -0.018 0.000 1.858 36 E HA 0.145 4.496 4.350 0.002 0.000 0.267 36 E C 0.585 177.171 176.600 -0.023 0.000 1.215 36 E CA 0.212 56.600 56.400 -0.020 0.000 0.952 36 E CB 0.171 29.864 29.700 -0.013 0.000 1.058 36 E HN 0.287 nan 8.360 nan 0.000 0.407 37 M N -1.161 118.416 119.600 -0.039 0.000 2.773 37 M HA 0.632 5.113 4.480 0.002 0.000 0.270 37 M C -1.520 174.728 176.300 -0.087 0.000 1.238 37 M CA -1.182 54.092 55.300 -0.044 0.000 0.832 37 M CB 1.594 34.174 32.600 -0.033 0.000 1.672 37 M HN -0.029 nan 8.290 nan 0.000 0.480 38 V N 2.019 121.879 119.914 -0.090 0.000 2.604 38 V HA 0.653 4.774 4.120 0.002 0.000 0.305 38 V C -0.762 175.242 176.094 -0.150 0.000 1.043 38 V CA -0.540 61.652 62.300 -0.181 0.000 0.888 38 V CB 2.196 33.933 31.823 -0.143 0.000 0.995 38 V HN 0.743 nan 8.190 nan 0.000 0.429 39 I N 5.699 126.129 120.570 -0.232 0.000 2.509 39 I HA 0.596 4.767 4.170 0.002 0.000 0.293 39 I C -0.543 175.459 176.117 -0.192 0.000 1.020 39 I CA -0.623 60.582 61.300 -0.158 0.000 1.088 39 I CB 1.889 39.801 38.000 -0.147 0.000 1.267 39 I HN 0.575 nan 8.210 nan 0.000 0.430 40 I N 2.320 122.830 120.570 -0.100 0.000 2.569 40 I HA 0.776 4.948 4.170 0.002 0.000 0.296 40 I C -0.236 175.769 176.117 -0.186 0.000 1.028 40 I CA -0.329 60.881 61.300 -0.149 0.000 1.082 40 I CB 2.262 40.193 38.000 -0.115 0.000 1.264 40 I HN 0.581 nan 8.210 nan 0.000 0.429 41 T N 1.124 115.503 114.554 -0.292 0.000 2.930 41 T HA 0.732 5.083 4.350 0.002 0.000 0.290 41 T C -0.806 173.614 174.700 -0.467 0.000 1.052 41 T CA -0.509 61.437 62.100 -0.257 0.000 1.017 41 T CB 1.746 70.536 68.868 -0.130 0.000 1.137 41 T HN 0.469 nan 8.240 nan 0.000 0.511 42 F N -0.063 119.924 119.950 0.062 0.000 2.618 42 F HA 0.608 5.136 4.527 0.002 0.000 0.332 42 F C 1.715 177.546 175.800 0.052 0.000 1.061 42 F CA -1.419 56.630 58.000 0.082 0.000 0.974 42 F CB 1.891 40.959 39.000 0.113 0.000 1.310 42 F HN 0.613 nan 8.300 nan 0.000 0.491 43 K N 0.122 120.689 120.400 0.279 0.000 2.211 43 K HA -0.149 4.172 4.320 0.002 0.000 0.204 43 K C 1.851 178.531 176.600 0.133 0.000 1.047 43 K CA 1.632 58.015 56.287 0.160 0.000 0.935 43 K CB -0.106 32.479 32.500 0.141 0.000 0.728 43 K HN 0.684 nan 8.250 nan 0.000 0.452 44 S N -1.231 114.570 115.700 0.167 0.000 2.507 44 S HA -0.010 4.461 4.470 0.002 0.000 0.235 44 S C 1.486 176.141 174.600 0.092 0.000 0.988 44 S CA 0.855 59.126 58.200 0.118 0.000 0.944 44 S CB -0.016 63.256 63.200 0.120 0.000 0.762 44 S HN 0.505 nan 8.310 nan 0.000 0.526 45 G N 0.309 109.166 108.800 0.094 0.000 2.213 45 G HA2 -0.243 3.718 3.960 0.002 0.000 0.236 45 G HA3 -0.243 3.718 3.960 0.002 0.000 0.236 45 G C -0.211 174.684 174.900 -0.008 0.000 0.991 45 G CA 0.044 45.166 45.100 0.037 0.000 0.629 45 G HN 0.586 nan 8.290 nan 0.000 0.517 46 E N 1.256 121.464 120.200 0.012 0.000 2.338 46 E HA 0.530 4.881 4.350 0.002 0.000 0.272 46 E C 0.023 176.442 176.600 -0.301 0.000 1.029 46 E CA 0.434 56.726 56.400 -0.181 0.000 0.872 46 E CB 0.825 30.416 29.700 -0.183 0.000 1.015 46 E HN 0.164 nan 8.360 nan 0.000 0.417 47 T N 3.185 117.389 114.554 -0.584 0.000 2.855 47 T HA 0.582 4.933 4.350 0.002 0.000 0.281 47 T C -1.017 173.184 174.700 -0.831 0.000 1.007 47 T CA -0.540 61.273 62.100 -0.479 0.000 1.009 47 T CB 0.407 69.116 68.868 -0.265 0.000 0.983 47 T HN 0.201 nan 8.240 nan 0.000 0.455 48 F N 1.487 121.418 119.950 -0.032 0.000 2.588 48 F HA 0.492 5.021 4.527 0.002 0.000 0.310 48 F C 0.007 175.794 175.800 -0.021 0.000 1.082 48 F CA -1.123 56.867 58.000 -0.017 0.000 0.929 48 F CB 2.066 41.078 39.000 0.019 0.000 1.254 48 F HN 0.483 nan 8.300 nan 0.000 0.455 49 Q N 0.551 120.473 119.800 0.203 0.000 2.348 49 Q HA 0.833 5.175 4.340 0.002 0.000 0.271 49 Q C -1.856 174.224 176.000 0.132 0.000 1.067 49 Q CA -1.107 54.763 55.803 0.111 0.000 0.839 49 Q CB 2.484 31.264 28.738 0.068 0.000 1.354 49 Q HN 0.439 nan 8.270 nan 0.000 0.447 50 V N 2.354 122.317 119.914 0.082 0.000 2.364 50 V HA 0.166 4.288 4.120 0.002 0.000 0.272 50 V C -0.055 176.081 176.094 0.069 0.000 1.036 50 V CA -0.532 61.821 62.300 0.088 0.000 0.880 50 V CB 0.744 32.598 31.823 0.053 0.000 0.991 50 V HN 0.794 nan 8.190 nan 0.000 0.460 51 E N 2.685 122.950 120.200 0.108 0.000 2.436 51 E HA 0.131 4.482 4.350 0.002 0.000 0.262 51 E C -0.223 176.420 176.600 0.071 0.000 1.063 51 E CA -0.396 56.063 56.400 0.099 0.000 0.944 51 E CB 0.818 30.609 29.700 0.151 0.000 0.950 51 E HN 0.486 nan 8.360 nan 0.000 0.444 52 V N 4.358 124.306 119.914 0.057 0.000 2.681 52 V HA -0.059 4.062 4.120 0.002 0.000 0.306 52 V C -1.957 174.199 176.094 0.104 0.000 1.077 52 V CA -0.727 61.600 62.300 0.045 0.000 1.224 52 V CB -0.261 31.580 31.823 0.031 0.000 0.879 52 V HN 0.610 nan 8.190 nan 0.000 0.494 53 P HA 0.352 nan 4.420 nan 0.000 0.267 53 P C 0.294 177.702 177.300 0.180 0.000 1.205 53 P CA 0.648 63.792 63.100 0.074 0.000 0.765 53 P CB 0.751 32.436 31.700 -0.024 0.000 0.828 54 G N 0.473 109.474 108.800 0.335 0.000 2.731 54 G HA2 0.332 4.294 3.960 0.002 0.000 0.309 54 G HA3 0.332 4.294 3.960 0.002 0.000 0.309 54 G C 0.645 175.566 174.900 0.034 0.000 1.273 54 G CA -0.101 45.059 45.100 0.101 0.000 0.798 54 G HN 0.310 nan 8.290 nan 0.000 0.509 55 S N -0.336 115.340 115.700 -0.039 0.000 2.515 55 S HA -0.127 4.344 4.470 0.002 0.000 0.231 55 S C 1.800 176.327 174.600 -0.122 0.000 0.987 55 S CA 1.654 59.821 58.200 -0.055 0.000 0.936 55 S CB -0.085 63.088 63.200 -0.044 0.000 0.766 55 S HN 0.707 nan 8.310 nan 0.000 0.528 56 Q N 1.069 120.714 119.800 -0.258 0.000 2.482 56 Q HA 0.012 4.354 4.340 0.002 0.000 0.209 56 Q C -0.536 175.196 176.000 -0.447 0.000 0.961 56 Q CA 0.714 56.288 55.803 -0.383 0.000 0.945 56 Q CB -0.707 27.728 28.738 -0.505 0.000 1.012 56 Q HN 0.782 nan 8.270 nan 0.000 0.515 57 H N 0.997 120.021 119.070 -0.076 0.000 2.457 57 H HA 0.494 5.052 4.556 0.002 0.000 0.335 57 H C 0.177 175.493 175.328 -0.020 0.000 1.115 57 H CA -0.925 55.092 56.048 -0.052 0.000 1.219 57 H CB 1.519 31.256 29.762 -0.043 0.000 1.471 57 H HN 0.232 nan 8.280 nan 0.000 0.491 58 I N -1.073 119.572 120.570 0.124 0.000 2.970 58 I HA 0.231 4.402 4.170 0.002 0.000 0.310 58 I C 0.436 176.598 176.117 0.076 0.000 1.010 58 I CA -0.718 60.630 61.300 0.081 0.000 1.228 58 I CB 1.064 39.105 38.000 0.070 0.000 1.433 58 I HN 0.469 nan 8.210 nan 0.000 0.573 59 D N 1.564 121.995 120.400 0.052 0.000 2.123 59 D HA -0.182 4.460 4.640 0.002 0.000 0.196 59 D C 2.314 178.636 176.300 0.037 0.000 0.992 59 D CA 2.143 56.166 54.000 0.039 0.000 0.833 59 D CB -0.155 40.663 40.800 0.029 0.000 0.954 59 D HN 0.798 nan 8.370 nan 0.000 0.455 60 S N -0.008 115.719 115.700 0.045 0.000 2.469 60 S HA -0.167 4.304 4.470 0.002 0.000 0.238 60 S C 1.726 176.353 174.600 0.045 0.000 0.998 60 S CA 0.792 59.019 58.200 0.045 0.000 0.957 60 S CB -0.264 62.968 63.200 0.054 0.000 0.764 60 S HN 0.312 nan 8.310 nan 0.000 0.514 61 Q N 0.501 120.332 119.800 0.050 0.000 2.398 61 Q HA 0.170 4.511 4.340 0.002 0.000 0.204 61 Q C 1.950 177.935 176.000 -0.025 0.000 0.932 61 Q CA 0.312 56.135 55.803 0.033 0.000 0.916 61 Q CB 0.004 28.783 28.738 0.068 0.000 1.024 61 Q HN 0.595 nan 8.270 nan 0.000 0.504 62 K N 1.095 121.483 120.400 -0.020 0.000 2.009 62 K HA -0.183 4.139 4.320 0.002 0.000 0.210 62 K C 1.887 178.468 176.600 -0.032 0.000 1.049 62 K CA 1.376 57.638 56.287 -0.041 0.000 0.929 62 K CB -0.002 32.488 32.500 -0.016 0.000 0.714 62 K HN 0.046 nan 8.250 nan 0.000 0.440 63 K N 0.205 120.599 120.400 -0.010 0.000 2.097 63 K HA -0.098 4.223 4.320 0.002 0.000 0.206 63 K C 2.138 178.736 176.600 -0.003 0.000 1.049 63 K CA 1.147 57.432 56.287 -0.004 0.000 0.933 63 K CB -0.084 32.419 32.500 0.005 0.000 0.717 63 K HN 0.156 nan 8.250 nan 0.000 0.442 64 A N 1.200 124.020 122.820 0.000 0.000 1.969 64 A HA -0.101 4.220 4.320 0.002 0.000 0.218 64 A C 2.054 179.635 177.584 -0.004 0.000 1.169 64 A CA 1.054 53.096 52.037 0.007 0.000 0.635 64 A CB -0.446 18.569 19.000 0.025 0.000 0.810 64 A HN 0.153 nan 8.150 nan 0.000 0.445 65 I N -0.186 120.362 120.570 -0.036 0.000 2.179 65 I HA -0.221 3.950 4.170 0.002 0.000 0.242 65 I C 2.391 178.493 176.117 -0.025 0.000 1.088 65 I CA 1.266 62.532 61.300 -0.057 0.000 1.357 65 I CB -0.267 37.638 38.000 -0.158 0.000 1.051 65 I HN 0.262 nan 8.210 nan 0.000 0.409 66 E N 0.503 120.689 120.200 -0.022 0.000 2.077 66 E HA -0.249 4.102 4.350 0.002 0.000 0.193 66 E C 2.124 178.730 176.600 0.010 0.000 0.989 66 E CA 1.007 57.404 56.400 -0.004 0.000 0.800 66 E CB -0.469 29.228 29.700 -0.005 0.000 0.746 66 E HN 0.449 nan 8.360 nan 0.000 0.452 67 R N 0.278 120.783 120.500 0.009 0.000 2.083 67 R HA -0.147 4.194 4.340 0.002 0.000 0.237 67 R C 2.324 178.638 176.300 0.023 0.000 1.137 67 R CA 1.785 57.894 56.100 0.015 0.000 0.951 67 R CB -0.224 30.084 30.300 0.013 0.000 0.851 67 R HN 0.077 nan 8.270 nan 0.000 0.434 68 M N 1.229 120.843 119.600 0.024 0.000 2.117 68 M HA -0.124 4.357 4.480 0.002 0.000 0.262 68 M C 1.636 177.967 176.300 0.052 0.000 1.065 68 M CA 1.827 57.147 55.300 0.034 0.000 1.114 68 M CB 0.003 32.623 32.600 0.034 0.000 1.361 68 M HN 0.040 nan 8.290 nan 0.000 0.408 69 K N -0.272 120.159 120.400 0.052 0.000 2.097 69 K HA -0.141 4.180 4.320 0.002 0.000 0.205 69 K C 1.568 178.226 176.600 0.097 0.000 1.050 69 K CA 1.410 57.748 56.287 0.085 0.000 0.938 69 K CB -0.306 32.233 32.500 0.065 0.000 0.718 69 K HN 0.366 nan 8.250 nan 0.000 0.442 70 D N 0.175 120.609 120.400 0.057 0.000 2.117 70 D HA -0.117 4.524 4.640 0.002 0.000 0.197 70 D C 1.832 178.152 176.300 0.033 0.000 0.987 70 D CA 1.333 55.356 54.000 0.039 0.000 0.829 70 D CB -0.367 40.447 40.800 0.023 0.000 0.961 70 D HN 0.102 nan 8.370 nan 0.000 0.460 71 T N 0.987 115.564 114.554 0.039 0.000 2.777 71 T HA -0.025 4.326 4.350 0.002 0.000 0.266 71 T C 2.196 176.929 174.700 0.055 0.000 1.040 71 T CA 0.439 62.561 62.100 0.037 0.000 1.141 71 T CB -0.196 68.692 68.868 0.033 0.000 0.868 71 T HN 0.109 nan 8.240 nan 0.000 0.444 72 L N 0.515 121.792 121.223 0.090 0.000 2.046 72 L HA -0.092 4.249 4.340 0.002 0.000 0.208 72 L C 2.866 179.796 176.870 0.099 0.000 1.077 72 L CA 1.400 56.324 54.840 0.140 0.000 0.747 72 L CB -0.516 41.663 42.059 0.200 0.000 0.896 72 L HN 0.175 nan 8.230 nan 0.000 0.432 73 R N 0.398 120.897 120.500 -0.001 0.000 2.070 73 R HA -0.211 4.130 4.340 0.002 0.000 0.233 73 R C 2.335 178.555 176.300 -0.134 0.000 1.137 73 R CA 1.820 57.727 56.100 -0.321 0.000 0.945 73 R CB -0.305 29.813 30.300 -0.304 0.000 0.845 73 R HN 0.176 nan 8.270 nan 0.000 0.430 74 I N 0.885 121.424 120.570 -0.053 0.000 2.315 74 I HA -0.199 3.972 4.170 0.002 0.000 0.248 74 I C 1.729 177.838 176.117 -0.014 0.000 1.117 74 I CA 1.699 62.979 61.300 -0.032 0.000 1.404 74 I CB -0.262 37.727 38.000 -0.020 0.000 1.071 74 I HN 0.198 nan 8.210 nan 0.000 0.419 75 T N -0.281 114.284 114.554 0.018 0.000 2.708 75 T HA -0.256 4.095 4.350 0.002 0.000 0.266 75 T C 1.723 176.446 174.700 0.038 0.000 1.037 75 T CA 2.015 64.137 62.100 0.037 0.000 1.146 75 T CB -0.631 68.281 68.868 0.075 0.000 0.865 75 T HN 0.488 nan 8.240 nan 0.000 0.435 76 Y N 1.869 122.136 120.300 -0.054 0.000 2.081 76 Y HA -0.169 4.382 4.550 0.002 0.000 0.280 76 Y C 2.024 177.880 175.900 -0.074 0.000 1.163 76 Y CA 1.351 59.411 58.100 -0.066 0.000 1.135 76 Y CB -0.646 37.737 38.460 -0.129 0.000 0.970 76 Y HN 0.127 nan 8.280 nan 0.000 0.498 77 L N -0.371 120.766 121.223 -0.143 0.000 2.131 77 L HA -0.174 4.167 4.340 0.002 0.000 0.210 77 L C 2.245 178.998 176.870 -0.195 0.000 1.092 77 L CA 1.842 56.563 54.840 -0.198 0.000 0.759 77 L CB -0.798 41.228 42.059 -0.056 0.000 0.903 77 L HN 0.433 nan 8.230 nan 0.000 0.435 78 T N -4.406 110.068 114.554 -0.134 0.000 3.107 78 T HA 0.066 4.417 4.350 0.002 0.000 0.249 78 T C 0.598 175.236 174.700 -0.104 0.000 1.096 78 T CA -0.212 61.829 62.100 -0.097 0.000 1.012 78 T CB -0.099 68.736 68.868 -0.054 0.000 0.977 78 T HN 0.379 nan 8.240 nan 0.000 0.527 79 E N 0.910 121.015 120.200 -0.158 0.000 2.476 79 E HA -0.147 4.205 4.350 0.002 0.000 0.251 79 E C -0.797 175.775 176.600 -0.047 0.000 1.130 79 E CA 0.400 56.725 56.400 -0.126 0.000 0.736 79 E CB -2.350 27.280 29.700 -0.117 0.000 1.298 79 E HN 0.529 nan 8.360 nan 0.000 0.400 80 T N 1.298 115.838 114.554 -0.024 0.000 2.851 80 T HA 0.145 4.496 4.350 0.002 0.000 0.298 80 T C 0.492 175.215 174.700 0.038 0.000 0.977 80 T CA -0.284 61.819 62.100 0.005 0.000 1.126 80 T CB 0.858 69.731 68.868 0.008 0.000 0.916 80 T HN 0.062 nan 8.240 nan 0.000 0.529 81 K N 3.287 123.707 120.400 0.033 0.000 2.412 81 K HA 0.218 4.539 4.320 0.002 0.000 0.284 81 K C 0.078 176.704 176.600 0.044 0.000 1.046 81 K CA -0.055 56.259 56.287 0.045 0.000 0.999 81 K CB 0.440 32.954 32.500 0.022 0.000 0.941 81 K HN 0.535 nan 8.250 nan 0.000 0.474 82 I N 2.545 123.156 120.570 0.069 0.000 2.474 82 I HA -0.078 4.093 4.170 0.002 0.000 0.287 82 I C 1.241 177.340 176.117 -0.029 0.000 1.048 82 I CA 0.096 61.417 61.300 0.035 0.000 1.383 82 I CB 1.095 39.147 38.000 0.087 0.000 1.412 82 I HN 0.710 nan 8.210 nan 0.000 0.531 83 D N 4.769 125.147 120.400 -0.037 0.000 2.394 83 D HA 0.091 4.732 4.640 0.002 0.000 0.237 83 D C 0.094 176.348 176.300 -0.078 0.000 1.028 83 D CA 1.333 55.303 54.000 -0.051 0.000 0.937 83 D CB 0.501 41.279 40.800 -0.036 0.000 1.072 83 D HN 0.379 nan 8.370 nan 0.000 0.457 84 K N -0.448 119.906 120.400 -0.077 0.000 2.435 84 K HA 0.588 4.909 4.320 0.002 0.000 0.251 84 K C -1.201 175.328 176.600 -0.119 0.000 0.954 84 K CA -0.706 55.526 56.287 -0.091 0.000 0.820 84 K CB 2.670 35.129 32.500 -0.070 0.000 1.292 84 K HN -0.004 nan 8.250 nan 0.000 0.436 85 L N 1.392 122.525 121.223 -0.151 0.000 2.362 85 L HA 0.434 4.775 4.340 0.002 0.000 0.275 85 L C -0.788 175.980 176.870 -0.170 0.000 0.998 85 L CA -1.020 53.691 54.840 -0.215 0.000 0.820 85 L CB 1.932 43.732 42.059 -0.433 0.000 1.270 85 L HN 0.684 nan 8.230 nan 0.000 0.415 86 c N 5.402 123.883 118.600 -0.198 0.000 2.303 86 c HA 0.680 5.251 4.570 0.002 0.000 0.341 86 c C 0.220 174.118 174.090 -0.320 0.000 1.244 86 c CA -0.456 55.733 56.329 -0.234 0.000 1.765 86 c CB -0.349 41.995 42.510 -0.277 0.000 2.379 86 c HN 0.578 nan 8.230 nan 0.000 0.530 87 V N 4.872 124.651 119.914 -0.225 0.000 2.823 87 V HA 0.682 4.803 4.120 0.002 0.000 0.312 87 V C -0.661 175.359 176.094 -0.124 0.000 1.072 87 V CA -0.950 61.256 62.300 -0.157 0.000 0.937 87 V CB 1.556 33.413 31.823 0.056 0.000 1.013 87 V HN 0.901 nan 8.190 nan 0.000 0.430 88 W N 3.395 124.738 121.300 0.072 0.000 2.287 88 W HA 0.323 4.984 4.660 0.001 0.000 0.313 88 W C 0.568 177.154 176.519 0.112 0.000 1.267 88 W CA -0.024 57.366 57.345 0.074 0.000 1.201 88 W CB 1.262 30.749 29.460 0.045 0.000 1.196 88 W HN 1.028 nan 8.180 nan 0.000 0.536 89 N N 0.996 119.884 118.700 0.313 0.000 2.235 89 N HA -0.133 4.608 4.740 0.002 0.000 0.209 89 N C 0.301 175.920 175.510 0.182 0.000 1.122 89 N CA 0.032 53.225 53.050 0.238 0.000 0.845 89 N CB -0.408 38.203 38.487 0.206 0.000 1.004 89 N HN 0.249 nan 8.380 nan 0.000 0.499 90 N N 0.040 118.852 118.700 0.186 0.000 2.251 90 N HA 0.065 4.807 4.740 0.002 0.000 0.217 90 N C -0.568 174.990 175.510 0.080 0.000 1.124 90 N CA -0.035 53.082 53.050 0.111 0.000 0.843 90 N CB 0.341 38.880 38.487 0.088 0.000 1.024 90 N HN -0.017 nan 8.380 nan 0.000 0.501 91 K N -0.054 120.411 120.400 0.108 0.000 2.385 91 K HA 0.462 4.784 4.320 0.002 0.000 0.248 91 K C -0.923 175.722 176.600 0.074 0.000 0.955 91 K CA -0.379 55.954 56.287 0.077 0.000 0.816 91 K CB 2.010 34.562 32.500 0.087 0.000 1.250 91 K HN -0.041 nan 8.250 nan 0.000 0.434 92 T N 3.281 117.860 114.554 0.041 0.000 2.815 92 T HA 0.384 4.735 4.350 0.002 0.000 0.289 92 T C -2.138 172.566 174.700 0.005 0.000 1.000 92 T CA -1.289 60.823 62.100 0.020 0.000 0.958 92 T CB 1.456 70.329 68.868 0.008 0.000 0.944 92 T HN 0.367 nan 8.240 nan 0.000 0.442 93 P HA 0.181 nan 4.420 nan 0.000 0.273 93 P C -0.151 177.181 177.300 0.054 0.000 1.250 93 P CA -0.605 62.478 63.100 -0.027 0.000 0.793 93 P CB 0.562 32.207 31.700 -0.092 0.000 1.011 94 N N -0.454 118.291 118.700 0.075 0.000 2.294 94 N HA 0.043 4.784 4.740 0.002 0.000 0.248 94 N C 0.183 175.889 175.510 0.327 0.000 1.242 94 N CA 0.368 53.562 53.050 0.240 0.000 0.848 94 N CB 0.118 38.809 38.487 0.340 0.000 1.084 94 N HN 0.338 nan 8.380 nan 0.000 0.457 95 S N 2.395 118.300 115.700 0.341 0.000 2.437 95 S HA 0.354 4.825 4.470 0.002 0.000 0.305 95 S C -0.139 174.681 174.600 0.366 0.000 1.109 95 S CA -0.860 57.559 58.200 0.366 0.000 1.099 95 S CB 0.351 63.788 63.200 0.395 0.000 1.004 95 S HN 0.332 nan 8.310 nan 0.000 0.475 96 I N 4.891 125.603 120.570 0.237 0.000 2.517 96 I HA 0.171 4.342 4.170 0.002 0.000 0.285 96 I C 1.197 177.332 176.117 0.030 0.000 1.106 96 I CA -0.148 61.185 61.300 0.055 0.000 1.402 96 I CB 0.993 39.008 38.000 0.026 0.000 1.399 96 I HN 0.866 nan 8.210 nan 0.000 0.535 97 A N 5.503 128.108 122.820 -0.358 0.000 1.993 97 A HA 0.696 5.017 4.320 0.002 0.000 0.207 97 A C 0.860 178.250 177.584 -0.323 0.000 1.224 97 A CA 0.773 52.423 52.037 -0.644 0.000 0.749 97 A CB 0.261 18.323 19.000 -1.563 0.000 0.884 97 A HN 0.738 nan 8.150 nan 0.000 0.467 98 A N -1.160 121.496 122.820 -0.273 0.000 2.609 98 A HA 0.713 5.034 4.320 0.002 0.000 0.291 98 A C -1.295 176.208 177.584 -0.135 0.000 1.096 98 A CA -0.283 51.654 52.037 -0.168 0.000 0.684 98 A CB 0.792 19.691 19.000 -0.169 0.000 1.282 98 A HN 0.635 nan 8.150 nan 0.000 0.412 99 I N 0.751 121.270 120.570 -0.085 0.000 2.769 99 I HA 0.696 4.867 4.170 0.002 0.000 0.298 99 I C -0.345 175.743 176.117 -0.047 0.000 1.128 99 I CA -0.276 60.985 61.300 -0.066 0.000 1.031 99 I CB 2.292 40.274 38.000 -0.031 0.000 1.235 99 I HN 0.971 nan 8.210 nan 0.000 0.423 100 S N 6.714 122.387 115.700 -0.045 0.000 2.570 100 S HA 0.825 5.296 4.470 0.002 0.000 0.286 100 S C -0.996 173.592 174.600 -0.021 0.000 1.099 100 S CA -0.836 57.346 58.200 -0.031 0.000 0.913 100 S CB 2.122 65.300 63.200 -0.036 0.000 1.085 100 S HN 0.600 nan 8.310 nan 0.000 0.480 101 M N 2.247 121.840 119.600 -0.012 0.000 2.326 101 M HA 0.486 4.967 4.480 0.002 0.000 0.292 101 M C -0.926 175.370 176.300 -0.008 0.000 1.081 101 M CA -0.511 54.785 55.300 -0.006 0.000 0.919 101 M CB 2.706 35.308 32.600 0.004 0.000 1.634 101 M HN 0.890 nan 8.290 nan 0.000 0.451 102 K N 1.262 121.657 120.400 -0.009 0.000 2.267 102 K HA 0.736 5.058 4.320 0.002 0.000 0.246 102 K C -1.257 175.339 176.600 -0.006 0.000 0.954 102 K CA -0.835 55.447 56.287 -0.008 0.000 0.824 102 K CB 2.144 34.637 32.500 -0.011 0.000 1.167 102 K HN 0.586 nan 8.250 nan 0.000 0.431 103 N N 0.000 118.697 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 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