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 1djr_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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.046 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.362 nan 4.420 nan 0.000 0.270 2 P C -0.031 177.275 177.300 0.010 0.000 1.223 2 P CA -0.056 63.052 63.100 0.014 0.000 0.785 2 P CB 0.505 32.219 31.700 0.025 0.000 0.923 3 Q N -0.728 119.075 119.800 0.004 0.000 2.317 3 Q HA 0.115 4.456 4.340 0.002 0.000 0.220 3 Q C 0.352 176.351 176.000 -0.002 0.000 0.873 3 Q CA 0.563 56.367 55.803 0.001 0.000 0.936 3 Q CB 0.649 29.386 28.738 -0.001 0.000 1.105 3 Q HN 0.722 nan 8.270 nan 0.000 0.520 4 T N -3.560 110.993 114.554 -0.003 0.000 2.864 4 T HA 0.389 4.740 4.350 0.002 0.000 0.299 4 T C 0.608 175.302 174.700 -0.010 0.000 1.166 4 T CA -0.782 61.313 62.100 -0.008 0.000 1.007 4 T CB 1.189 70.049 68.868 -0.012 0.000 1.219 4 T HN 0.036 nan 8.240 nan 0.000 0.506 5 I N 0.738 121.296 120.570 -0.020 0.000 2.394 5 I HA -0.117 4.054 4.170 0.002 0.000 0.251 5 I C 2.135 178.233 176.117 -0.031 0.000 1.136 5 I CA 1.551 62.833 61.300 -0.030 0.000 1.425 5 I CB -0.181 37.792 38.000 -0.046 0.000 1.079 5 I HN 0.870 nan 8.210 nan 0.000 0.425 6 T N 0.441 114.978 114.554 -0.029 0.000 2.777 6 T HA -0.181 4.170 4.350 0.002 0.000 0.266 6 T C 1.647 176.339 174.700 -0.014 0.000 1.040 6 T CA 1.575 63.658 62.100 -0.028 0.000 1.141 6 T CB -0.223 68.627 68.868 -0.030 0.000 0.868 6 T HN 0.457 nan 8.240 nan 0.000 0.444 7 E N 0.641 120.837 120.200 -0.007 0.000 2.058 7 E HA -0.106 4.245 4.350 0.002 0.000 0.194 7 E C 2.201 178.812 176.600 0.017 0.000 0.997 7 E CA 0.961 57.361 56.400 0.000 0.000 0.801 7 E CB -0.273 29.427 29.700 -0.001 0.000 0.746 7 E HN 0.347 nan 8.360 nan 0.000 0.450 8 L N 0.411 121.653 121.223 0.031 0.000 2.027 8 L HA -0.176 4.165 4.340 0.002 0.000 0.206 8 L C 2.577 179.530 176.870 0.140 0.000 1.074 8 L CA 1.189 56.079 54.840 0.084 0.000 0.745 8 L CB -0.256 41.841 42.059 0.063 0.000 0.898 8 L HN 0.285 nan 8.230 nan 0.000 0.433 9 c N -0.561 118.071 118.600 0.053 0.000 2.413 9 c HA -0.158 4.413 4.570 0.002 0.000 0.277 9 c C 3.001 177.145 174.090 0.091 0.000 1.265 9 c CA 1.520 57.869 56.329 0.033 0.000 1.752 9 c CB -0.836 41.638 42.510 -0.060 0.000 1.998 9 c HN 0.652 nan 8.230 nan 0.000 0.489 10 S N 0.107 115.833 115.700 0.044 0.000 2.507 10 S HA -0.095 4.376 4.470 0.002 0.000 0.235 10 S C 1.468 176.068 174.600 0.000 0.000 0.988 10 S CA 0.839 59.050 58.200 0.019 0.000 0.944 10 S CB -0.395 62.804 63.200 -0.002 0.000 0.762 10 S HN 0.722 nan 8.310 nan 0.000 0.526 11 E N -0.371 119.820 120.200 -0.014 0.000 2.482 11 E HA -0.002 4.349 4.350 0.002 0.000 0.196 11 E C -0.653 175.701 176.600 -0.410 0.000 1.047 11 E CA 0.478 56.749 56.400 -0.215 0.000 0.869 11 E CB 0.155 29.657 29.700 -0.330 0.000 0.836 11 E HN 0.535 nan 8.360 nan 0.000 0.520 12 Y N 0.237 120.554 120.300 0.028 0.000 2.409 12 Y HA 0.307 4.859 4.550 0.003 0.000 0.339 12 Y C 0.533 176.485 175.900 0.087 0.000 1.033 12 Y CA -1.068 57.084 58.100 0.086 0.000 1.094 12 Y CB 1.094 39.615 38.460 0.102 0.000 1.210 12 Y HN -0.219 nan 8.280 nan 0.000 0.456 13 R N 1.928 122.586 120.500 0.264 0.000 2.679 13 R HA 0.109 4.450 4.340 0.002 0.000 0.269 13 R C -0.039 176.430 176.300 0.282 0.000 1.076 13 R CA 0.143 56.367 56.100 0.206 0.000 1.160 13 R CB 0.204 30.597 30.300 0.155 0.000 1.054 13 R HN 0.948 nan 8.270 nan 0.000 0.507 14 N N 0.297 119.118 118.700 0.202 0.000 2.747 14 N HA -0.171 4.570 4.740 0.002 0.000 0.249 14 N C -0.920 174.728 175.510 0.231 0.000 1.107 14 N CA 1.614 54.801 53.050 0.229 0.000 0.707 14 N CB -1.482 37.166 38.487 0.267 0.000 1.054 14 N HN 0.820 nan 8.380 nan 0.000 0.555 15 T N -2.247 112.373 114.554 0.110 0.000 2.942 15 T HA 0.705 5.056 4.350 0.002 0.000 0.289 15 T C -0.096 174.599 174.700 -0.009 0.000 1.044 15 T CA -0.774 61.314 62.100 -0.020 0.000 1.023 15 T CB 3.053 71.817 68.868 -0.173 0.000 1.123 15 T HN 0.303 nan 8.240 nan 0.000 0.512 16 Q N 0.471 120.251 119.800 -0.034 0.000 2.482 16 Q HA 0.541 4.882 4.340 0.002 0.000 0.286 16 Q C -1.652 174.302 176.000 -0.077 0.000 1.007 16 Q CA -1.211 54.557 55.803 -0.058 0.000 0.801 16 Q CB 1.585 30.279 28.738 -0.074 0.000 1.455 16 Q HN 0.570 nan 8.270 nan 0.000 0.398 17 I N 2.435 122.935 120.570 -0.117 0.000 2.342 17 I HA 0.271 4.443 4.170 0.002 0.000 0.291 17 I C -0.841 175.171 176.117 -0.176 0.000 1.010 17 I CA -0.469 60.766 61.300 -0.109 0.000 1.308 17 I CB 0.180 38.123 38.000 -0.095 0.000 1.400 17 I HN 0.648 nan 8.210 nan 0.000 0.488 18 Y N 4.010 124.246 120.300 -0.108 0.000 2.326 18 Y HA 0.216 4.768 4.550 0.003 0.000 0.337 18 Y C 0.816 176.637 175.900 -0.131 0.000 1.023 18 Y CA -0.266 57.780 58.100 -0.090 0.000 1.143 18 Y CB 1.422 39.832 38.460 -0.084 0.000 1.183 18 Y HN 0.408 nan 8.280 nan 0.000 0.485 19 T N 5.751 120.310 114.554 0.008 0.000 2.747 19 T HA 0.214 4.565 4.350 0.002 0.000 0.301 19 T C 1.208 175.880 174.700 -0.047 0.000 0.952 19 T CA -0.317 61.762 62.100 -0.034 0.000 0.983 19 T CB 0.277 69.121 68.868 -0.040 0.000 0.930 19 T HN 0.468 nan 8.240 nan 0.000 0.494 20 I N 2.233 122.726 120.570 -0.129 0.000 2.296 20 I HA 0.039 4.210 4.170 0.002 0.000 0.242 20 I C 1.488 177.507 176.117 -0.164 0.000 1.087 20 I CA 0.555 61.698 61.300 -0.261 0.000 1.393 20 I CB -1.178 36.494 38.000 -0.547 0.000 1.093 20 I HN 0.633 nan 8.210 nan 0.000 0.421 21 N N 2.482 121.115 118.700 -0.112 0.000 2.705 21 N HA -0.228 4.513 4.740 0.002 0.000 0.255 21 N C -0.726 174.767 175.510 -0.028 0.000 1.008 21 N CA 0.883 53.902 53.050 -0.052 0.000 0.742 21 N CB -0.818 37.648 38.487 -0.034 0.000 0.906 21 N HN 0.567 nan 8.380 nan 0.000 0.541 22 D N -1.088 119.301 120.400 -0.018 0.000 2.694 22 D HA 0.254 4.895 4.640 0.002 0.000 0.260 22 D C -0.904 175.498 176.300 0.169 0.000 1.250 22 D CA -0.555 53.484 54.000 0.066 0.000 0.763 22 D CB 0.753 41.605 40.800 0.088 0.000 1.311 22 D HN 0.356 nan 8.370 nan 0.000 0.420 23 K N 0.979 121.491 120.400 0.187 0.000 2.180 23 K HA 0.457 4.778 4.320 0.002 0.000 0.251 23 K C 0.187 177.008 176.600 0.369 0.000 1.014 23 K CA -0.547 55.870 56.287 0.217 0.000 0.913 23 K CB 0.714 33.274 32.500 0.099 0.000 1.008 23 K HN 0.372 nan 8.250 nan 0.000 0.490 24 I N 2.574 123.318 120.570 0.291 0.000 2.618 24 I HA -0.103 4.068 4.170 0.002 0.000 0.284 24 I C 1.194 177.412 176.117 0.168 0.000 1.146 24 I CA -0.233 61.119 61.300 0.087 0.000 1.425 24 I CB 0.630 38.706 38.000 0.128 0.000 1.383 24 I HN 0.659 nan 8.210 nan 0.000 0.562 25 L N 6.024 127.271 121.223 0.039 0.000 2.127 25 L HA 0.082 4.423 4.340 0.002 0.000 0.203 25 L C 0.938 177.892 176.870 0.140 0.000 1.080 25 L CA 1.176 56.084 54.840 0.114 0.000 0.768 25 L CB 0.104 42.202 42.059 0.065 0.000 0.924 25 L HN 0.767 nan 8.230 nan 0.000 0.444 26 S N -2.109 113.565 115.700 -0.044 0.000 2.549 26 S HA 0.464 4.936 4.470 0.002 0.000 0.280 26 S C -1.257 173.157 174.600 -0.310 0.000 1.109 26 S CA -0.601 57.499 58.200 -0.167 0.000 0.905 26 S CB 1.425 64.551 63.200 -0.124 0.000 1.081 26 S HN 0.153 nan 8.310 nan 0.000 0.477 27 Y N 1.268 121.187 120.300 -0.636 0.000 2.361 27 Y HA 0.654 5.203 4.550 -0.003 0.000 0.337 27 Y C -0.969 174.732 175.900 -0.330 0.000 0.965 27 Y CA -0.168 57.612 58.100 -0.533 0.000 1.091 27 Y CB 2.160 40.129 38.460 -0.818 0.000 1.182 27 Y HN 0.863 nan 8.280 nan 0.000 0.450 28 T N 6.424 120.539 114.554 -0.732 0.000 2.848 28 T HA 0.345 4.696 4.350 0.002 0.000 0.285 28 T C -1.536 172.761 174.700 -0.671 0.000 0.995 28 T CA -0.803 60.985 62.100 -0.521 0.000 0.970 28 T CB 1.441 70.129 68.868 -0.300 0.000 0.976 28 T HN 0.686 nan 8.240 nan 0.000 0.441 29 E N 1.703 121.657 120.200 -0.410 0.000 2.275 29 E HA 0.541 4.892 4.350 0.002 0.000 0.270 29 E C -1.425 175.103 176.600 -0.120 0.000 0.882 29 E CA -0.574 55.665 56.400 -0.268 0.000 0.758 29 E CB 1.649 31.276 29.700 -0.121 0.000 1.195 29 E HN 0.526 nan 8.360 nan 0.000 0.419 30 S N 4.211 119.855 115.700 -0.093 0.000 2.502 30 S HA 0.379 4.850 4.470 0.002 0.000 0.304 30 S C 0.288 174.868 174.600 -0.032 0.000 1.097 30 S CA -0.658 57.508 58.200 -0.056 0.000 1.045 30 S CB 0.872 64.037 63.200 -0.059 0.000 1.019 30 S HN 0.661 nan 8.310 nan 0.000 0.481 31 M N 3.674 123.262 119.600 -0.020 0.000 2.404 31 M HA 0.573 5.054 4.480 0.002 0.000 0.271 31 M C 0.438 176.731 176.300 -0.011 0.000 1.128 31 M CA -0.557 54.736 55.300 -0.011 0.000 0.982 31 M CB 0.190 32.788 32.600 -0.003 0.000 1.445 31 M HN 0.487 nan 8.290 nan 0.000 0.495 32 A N 1.778 124.588 122.820 -0.016 0.000 2.477 32 A HA 0.570 4.891 4.320 0.002 0.000 0.246 32 A C 0.847 178.424 177.584 -0.012 0.000 1.078 32 A CA 0.059 52.088 52.037 -0.014 0.000 0.770 32 A CB -0.259 18.730 19.000 -0.018 0.000 1.011 32 A HN 0.614 nan 8.150 nan 0.000 0.494 33 G N 1.382 110.176 108.800 -0.009 0.000 2.305 33 G HA2 0.377 4.338 3.960 0.002 0.000 0.243 33 G HA3 0.377 4.338 3.960 0.002 0.000 0.243 33 G C 0.540 175.435 174.900 -0.008 0.000 1.288 33 G CA 0.146 45.241 45.100 -0.007 0.000 0.901 33 G HN 0.949 nan 8.290 nan 0.000 0.516 34 K N 0.488 120.884 120.400 -0.006 0.000 3.547 34 K HA -0.150 4.171 4.320 0.002 0.000 0.309 34 K C 0.750 177.346 176.600 -0.008 0.000 1.324 34 K CA 1.203 57.487 56.287 -0.005 0.000 0.988 34 K CB -0.934 31.562 32.500 -0.007 0.000 1.261 34 K HN 0.615 nan 8.250 nan 0.000 0.444 35 R N 0.947 121.440 120.500 -0.011 0.000 2.734 35 R HA 0.127 4.468 4.340 0.002 0.000 0.395 35 R C -0.715 175.573 176.300 -0.020 0.000 1.096 35 R CA -0.250 55.840 56.100 -0.016 0.000 1.071 35 R CB 0.459 30.745 30.300 -0.022 0.000 1.348 35 R HN 0.150 nan 8.270 nan 0.000 0.600 36 E N 2.480 122.671 120.200 -0.013 0.000 1.814 36 E HA 0.160 4.511 4.350 0.002 0.000 0.264 36 E C 0.572 177.162 176.600 -0.018 0.000 1.179 36 E CA 0.184 56.575 56.400 -0.015 0.000 0.972 36 E CB 0.232 29.927 29.700 -0.008 0.000 1.077 36 E HN 0.293 nan 8.360 nan 0.000 0.417 37 M N -1.235 118.345 119.600 -0.033 0.000 2.721 37 M HA 0.675 5.156 4.480 0.002 0.000 0.271 37 M C -1.400 174.849 176.300 -0.085 0.000 1.259 37 M CA -1.225 54.050 55.300 -0.041 0.000 0.835 37 M CB 1.614 34.194 32.600 -0.033 0.000 1.689 37 M HN -0.045 nan 8.290 nan 0.000 0.470 38 V N 1.711 121.569 119.914 -0.093 0.000 2.680 38 V HA 0.666 4.787 4.120 0.002 0.000 0.309 38 V C -0.851 175.146 176.094 -0.162 0.000 1.052 38 V CA -0.546 61.638 62.300 -0.193 0.000 0.908 38 V CB 2.227 33.951 31.823 -0.165 0.000 1.001 38 V HN 0.749 nan 8.190 nan 0.000 0.431 39 I N 5.396 125.817 120.570 -0.248 0.000 2.498 39 I HA 0.585 4.756 4.170 0.002 0.000 0.290 39 I C -0.535 175.448 176.117 -0.224 0.000 1.032 39 I CA -0.546 60.650 61.300 -0.173 0.000 1.073 39 I CB 1.901 39.807 38.000 -0.157 0.000 1.251 39 I HN 0.582 nan 8.210 nan 0.000 0.426 40 I N 2.357 122.850 120.570 -0.128 0.000 2.603 40 I HA 0.841 5.012 4.170 0.002 0.000 0.300 40 I C -0.230 175.750 176.117 -0.228 0.000 1.017 40 I CA -0.337 60.851 61.300 -0.186 0.000 1.098 40 I CB 2.288 40.200 38.000 -0.147 0.000 1.279 40 I HN 0.598 nan 8.210 nan 0.000 0.437 41 T N 0.820 115.164 114.554 -0.350 0.000 2.901 41 T HA 0.717 5.068 4.350 0.002 0.000 0.293 41 T C -0.923 173.453 174.700 -0.539 0.000 1.084 41 T CA -0.529 61.376 62.100 -0.325 0.000 1.008 41 T CB 1.722 70.491 68.868 -0.166 0.000 1.170 41 T HN 0.465 nan 8.240 nan 0.000 0.509 42 F N 0.349 120.330 119.950 0.052 0.000 2.575 42 F HA 0.613 5.142 4.527 0.003 0.000 0.330 42 F C 1.738 177.566 175.800 0.047 0.000 1.056 42 F CA -1.447 56.598 58.000 0.075 0.000 0.964 42 F CB 2.009 41.071 39.000 0.103 0.000 1.258 42 F HN 0.731 nan 8.300 nan 0.000 0.484 43 K N 0.346 120.899 120.400 0.254 0.000 2.152 43 K HA -0.179 4.142 4.320 0.002 0.000 0.206 43 K C 1.890 178.565 176.600 0.124 0.000 1.048 43 K CA 1.866 58.242 56.287 0.149 0.000 0.933 43 K CB -0.150 32.428 32.500 0.129 0.000 0.721 43 K HN 0.713 nan 8.250 nan 0.000 0.447 44 S N -1.136 114.656 115.700 0.153 0.000 2.500 44 S HA -0.028 4.443 4.470 0.002 0.000 0.239 44 S C 1.473 176.124 174.600 0.087 0.000 0.989 44 S CA 1.076 59.343 58.200 0.111 0.000 0.951 44 S CB -0.250 63.019 63.200 0.116 0.000 0.759 44 S HN 0.612 nan 8.310 nan 0.000 0.523 45 G N 0.027 108.880 108.800 0.089 0.000 2.213 45 G HA2 -0.222 3.739 3.960 0.002 0.000 0.226 45 G HA3 -0.222 3.739 3.960 0.002 0.000 0.226 45 G C -0.212 174.680 174.900 -0.013 0.000 0.992 45 G CA -0.004 45.113 45.100 0.030 0.000 0.632 45 G HN 0.595 nan 8.290 nan 0.000 0.511 46 E N 1.073 121.278 120.200 0.008 0.000 2.383 46 E HA 0.550 4.901 4.350 0.002 0.000 0.264 46 E C 0.002 176.424 176.600 -0.297 0.000 1.050 46 E CA 0.726 57.008 56.400 -0.197 0.000 0.896 46 E CB 0.827 30.412 29.700 -0.192 0.000 0.982 46 E HN 0.164 nan 8.360 nan 0.000 0.424 47 T N 2.714 116.881 114.554 -0.644 0.000 2.848 47 T HA 0.584 4.936 4.350 0.002 0.000 0.285 47 T C -1.123 173.089 174.700 -0.813 0.000 0.995 47 T CA -0.626 61.172 62.100 -0.502 0.000 0.970 47 T CB 0.366 69.061 68.868 -0.287 0.000 0.976 47 T HN 0.210 nan 8.240 nan 0.000 0.441 48 F N 1.516 121.444 119.950 -0.036 0.000 2.599 48 F HA 0.565 5.092 4.527 -0.000 0.000 0.311 48 F C 0.058 175.844 175.800 -0.023 0.000 1.076 48 F CA -1.146 56.846 58.000 -0.014 0.000 0.937 48 F CB 2.041 41.057 39.000 0.026 0.000 1.282 48 F HN 0.483 nan 8.300 nan 0.000 0.460 49 Q N 0.213 120.132 119.800 0.198 0.000 2.348 49 Q HA 0.811 5.152 4.340 0.002 0.000 0.271 49 Q C -1.791 174.284 176.000 0.125 0.000 1.067 49 Q CA -1.159 54.707 55.803 0.105 0.000 0.839 49 Q CB 2.447 31.224 28.738 0.065 0.000 1.354 49 Q HN 0.428 nan 8.270 nan 0.000 0.447 50 V N 2.195 122.154 119.914 0.075 0.000 2.385 50 V HA 0.155 4.276 4.120 0.002 0.000 0.269 50 V C 0.057 176.189 176.094 0.063 0.000 1.043 50 V CA -0.434 61.913 62.300 0.077 0.000 0.906 50 V CB 0.633 32.484 31.823 0.047 0.000 0.995 50 V HN 0.770 nan 8.190 nan 0.000 0.467 51 E N 2.654 122.915 120.200 0.102 0.000 2.404 51 E HA 0.185 4.536 4.350 0.002 0.000 0.261 51 E C -0.309 176.339 176.600 0.081 0.000 1.074 51 E CA -0.449 56.011 56.400 0.099 0.000 0.917 51 E CB 1.063 30.853 29.700 0.150 0.000 0.965 51 E HN 0.488 nan 8.360 nan 0.000 0.433 52 V N 4.235 124.188 119.914 0.066 0.000 2.617 52 V HA -0.024 4.097 4.120 0.002 0.000 0.304 52 V C -1.987 174.173 176.094 0.111 0.000 1.040 52 V CA -0.931 61.400 62.300 0.053 0.000 1.149 52 V CB -0.064 31.778 31.823 0.031 0.000 0.914 52 V HN 0.612 nan 8.190 nan 0.000 0.487 53 P HA 0.366 nan 4.420 nan 0.000 0.268 53 P C 0.206 177.605 177.300 0.166 0.000 1.204 53 P CA 0.533 63.692 63.100 0.098 0.000 0.768 53 P CB 0.677 32.372 31.700 -0.008 0.000 0.842 54 G N 0.214 109.162 108.800 0.246 0.000 2.663 54 G HA2 0.363 4.324 3.960 0.002 0.000 0.299 54 G HA3 0.363 4.324 3.960 0.002 0.000 0.299 54 G C 0.547 175.465 174.900 0.029 0.000 1.372 54 G CA -0.199 44.949 45.100 0.080 0.000 0.781 54 G HN 0.327 nan 8.290 nan 0.000 0.491 55 S N -0.579 115.100 115.700 -0.035 0.000 2.515 55 S HA -0.114 4.357 4.470 0.002 0.000 0.231 55 S C 1.808 176.352 174.600 -0.093 0.000 0.987 55 S CA 1.520 59.696 58.200 -0.040 0.000 0.936 55 S CB -0.036 63.143 63.200 -0.036 0.000 0.766 55 S HN 0.706 nan 8.310 nan 0.000 0.528 56 Q N 1.009 120.684 119.800 -0.208 0.000 2.435 56 Q HA 0.012 4.353 4.340 0.002 0.000 0.207 56 Q C -0.327 175.488 176.000 -0.309 0.000 0.956 56 Q CA 0.732 56.359 55.803 -0.292 0.000 0.917 56 Q CB -0.711 27.772 28.738 -0.426 0.000 0.997 56 Q HN 0.763 nan 8.270 nan 0.000 0.497 57 H N 1.215 120.246 119.070 -0.065 0.000 2.481 57 H HA 0.470 5.027 4.556 0.003 0.000 0.339 57 H C 0.246 175.564 175.328 -0.017 0.000 1.131 57 H CA -0.743 55.279 56.048 -0.044 0.000 1.301 57 H CB 1.285 31.026 29.762 -0.034 0.000 1.476 57 H HN 0.249 nan 8.280 nan 0.000 0.529 58 I N -1.252 119.399 120.570 0.135 0.000 2.664 58 I HA 0.260 4.431 4.170 0.002 0.000 0.308 58 I C 0.265 176.426 176.117 0.073 0.000 0.984 58 I CA -0.838 60.511 61.300 0.082 0.000 1.213 58 I CB 1.384 39.427 38.000 0.072 0.000 1.379 58 I HN 0.453 nan 8.210 nan 0.000 0.501 59 D N 1.858 122.288 120.400 0.050 0.000 2.158 59 D HA -0.184 4.457 4.640 0.002 0.000 0.197 59 D C 2.279 178.598 176.300 0.031 0.000 0.995 59 D CA 2.123 56.145 54.000 0.036 0.000 0.846 59 D CB -0.113 40.704 40.800 0.028 0.000 0.941 59 D HN 0.792 nan 8.370 nan 0.000 0.456 60 S N -0.163 115.560 115.700 0.039 0.000 2.469 60 S HA -0.152 4.319 4.470 0.002 0.000 0.238 60 S C 1.707 176.326 174.600 0.032 0.000 0.998 60 S CA 0.667 58.888 58.200 0.036 0.000 0.957 60 S CB -0.280 62.947 63.200 0.045 0.000 0.764 60 S HN 0.319 nan 8.310 nan 0.000 0.514 61 Q N 0.658 120.478 119.800 0.034 0.000 2.389 61 Q HA 0.144 4.485 4.340 0.002 0.000 0.204 61 Q C 1.901 177.872 176.000 -0.048 0.000 0.944 61 Q CA 0.422 56.229 55.803 0.006 0.000 0.908 61 Q CB -0.039 28.715 28.738 0.027 0.000 1.002 61 Q HN 0.604 nan 8.270 nan 0.000 0.493 62 K N 1.052 121.433 120.400 -0.031 0.000 2.009 62 K HA -0.154 4.167 4.320 0.002 0.000 0.210 62 K C 1.899 178.476 176.600 -0.039 0.000 1.049 62 K CA 1.254 57.512 56.287 -0.048 0.000 0.929 62 K CB 0.024 32.513 32.500 -0.019 0.000 0.714 62 K HN 0.043 nan 8.250 nan 0.000 0.440 63 K N 0.250 120.640 120.400 -0.017 0.000 2.147 63 K HA -0.094 4.227 4.320 0.002 0.000 0.205 63 K C 2.151 178.745 176.600 -0.010 0.000 1.049 63 K CA 1.151 57.433 56.287 -0.009 0.000 0.936 63 K CB -0.077 32.423 32.500 0.000 0.000 0.722 63 K HN 0.147 nan 8.250 nan 0.000 0.446 64 A N 1.291 124.105 122.820 -0.011 0.000 1.968 64 A HA -0.089 4.232 4.320 0.002 0.000 0.217 64 A C 2.054 179.629 177.584 -0.016 0.000 1.169 64 A CA 0.977 53.012 52.037 -0.004 0.000 0.638 64 A CB -0.433 18.571 19.000 0.007 0.000 0.812 64 A HN 0.144 nan 8.150 nan 0.000 0.446 65 I N -0.131 120.409 120.570 -0.049 0.000 2.179 65 I HA -0.233 3.938 4.170 0.002 0.000 0.242 65 I C 2.393 178.493 176.117 -0.028 0.000 1.088 65 I CA 1.333 62.594 61.300 -0.066 0.000 1.357 65 I CB -0.282 37.622 38.000 -0.160 0.000 1.051 65 I HN 0.281 nan 8.210 nan 0.000 0.409 66 E N 0.462 120.648 120.200 -0.024 0.000 2.106 66 E HA -0.235 4.116 4.350 0.002 0.000 0.192 66 E C 2.140 178.746 176.600 0.009 0.000 0.984 66 E CA 0.920 57.317 56.400 -0.004 0.000 0.806 66 E CB -0.433 29.265 29.700 -0.004 0.000 0.750 66 E HN 0.449 nan 8.360 nan 0.000 0.458 67 R N 0.305 120.809 120.500 0.007 0.000 2.081 67 R HA -0.133 4.208 4.340 0.002 0.000 0.235 67 R C 2.314 178.627 176.300 0.022 0.000 1.131 67 R CA 1.594 57.702 56.100 0.013 0.000 0.960 67 R CB -0.182 30.124 30.300 0.010 0.000 0.856 67 R HN 0.068 nan 8.270 nan 0.000 0.436 68 M N 1.238 120.851 119.600 0.022 0.000 2.117 68 M HA -0.132 4.349 4.480 0.002 0.000 0.262 68 M C 1.627 177.960 176.300 0.054 0.000 1.065 68 M CA 1.835 57.155 55.300 0.033 0.000 1.114 68 M CB -0.004 32.614 32.600 0.029 0.000 1.361 68 M HN 0.012 nan 8.290 nan 0.000 0.408 69 K N -0.214 120.219 120.400 0.054 0.000 2.097 69 K HA -0.149 4.172 4.320 0.002 0.000 0.206 69 K C 1.618 178.280 176.600 0.103 0.000 1.049 69 K CA 1.497 57.839 56.287 0.091 0.000 0.933 69 K CB -0.384 32.159 32.500 0.072 0.000 0.717 69 K HN 0.369 nan 8.250 nan 0.000 0.442 70 D N 0.290 120.727 120.400 0.061 0.000 2.123 70 D HA -0.130 4.512 4.640 0.002 0.000 0.196 70 D C 1.865 178.187 176.300 0.037 0.000 0.992 70 D CA 1.373 55.399 54.000 0.042 0.000 0.833 70 D CB -0.477 40.339 40.800 0.025 0.000 0.954 70 D HN 0.121 nan 8.370 nan 0.000 0.455 71 T N 1.084 115.664 114.554 0.043 0.000 2.746 71 T HA -0.070 4.281 4.350 0.002 0.000 0.267 71 T C 2.199 176.935 174.700 0.061 0.000 1.039 71 T CA 0.560 62.685 62.100 0.041 0.000 1.142 71 T CB -0.272 68.618 68.868 0.037 0.000 0.866 71 T HN 0.127 nan 8.240 nan 0.000 0.444 72 L N 0.459 121.741 121.223 0.098 0.000 2.046 72 L HA -0.086 4.255 4.340 0.002 0.000 0.208 72 L C 2.858 179.800 176.870 0.121 0.000 1.077 72 L CA 1.367 56.297 54.840 0.149 0.000 0.747 72 L CB -0.514 41.667 42.059 0.203 0.000 0.896 72 L HN 0.179 nan 8.230 nan 0.000 0.432 73 R N 0.391 120.910 120.500 0.031 0.000 2.073 73 R HA -0.200 4.141 4.340 0.002 0.000 0.234 73 R C 2.303 178.524 176.300 -0.131 0.000 1.134 73 R CA 1.718 57.647 56.100 -0.285 0.000 0.952 73 R CB -0.247 29.869 30.300 -0.307 0.000 0.850 73 R HN 0.188 nan 8.270 nan 0.000 0.433 74 I N 0.898 121.437 120.570 -0.051 0.000 2.439 74 I HA -0.149 4.023 4.170 0.002 0.000 0.251 74 I C 1.631 177.738 176.117 -0.016 0.000 1.139 74 I CA 1.577 62.855 61.300 -0.036 0.000 1.438 74 I CB -0.227 37.760 38.000 -0.022 0.000 1.085 74 I HN 0.166 nan 8.210 nan 0.000 0.427 75 T N -0.187 114.379 114.554 0.020 0.000 2.684 75 T HA -0.261 4.091 4.350 0.002 0.000 0.267 75 T C 1.727 176.450 174.700 0.038 0.000 1.036 75 T CA 2.092 64.216 62.100 0.040 0.000 1.148 75 T CB -0.588 68.328 68.868 0.080 0.000 0.863 75 T HN 0.478 nan 8.240 nan 0.000 0.436 76 Y N 1.797 122.071 120.300 -0.042 0.000 2.097 76 Y HA -0.112 4.440 4.550 0.003 0.000 0.282 76 Y C 2.017 177.877 175.900 -0.066 0.000 1.152 76 Y CA 1.258 59.327 58.100 -0.053 0.000 1.136 76 Y CB -0.605 37.796 38.460 -0.098 0.000 0.975 76 Y HN 0.127 nan 8.280 nan 0.000 0.498 77 L N -0.408 120.701 121.223 -0.190 0.000 2.141 77 L HA -0.171 4.170 4.340 0.002 0.000 0.209 77 L C 2.241 178.980 176.870 -0.218 0.000 1.094 77 L CA 1.829 56.523 54.840 -0.244 0.000 0.763 77 L CB -0.859 41.143 42.059 -0.095 0.000 0.908 77 L HN 0.404 nan 8.230 nan 0.000 0.437 78 T N -4.438 110.027 114.554 -0.147 0.000 3.107 78 T HA 0.063 4.414 4.350 0.002 0.000 0.249 78 T C 0.632 175.269 174.700 -0.105 0.000 1.096 78 T CA -0.146 61.892 62.100 -0.103 0.000 1.012 78 T CB -0.058 68.776 68.868 -0.058 0.000 0.977 78 T HN 0.374 nan 8.240 nan 0.000 0.527 79 E N 0.701 120.809 120.200 -0.153 0.000 2.476 79 E HA -0.144 4.207 4.350 0.002 0.000 0.251 79 E C -0.742 175.835 176.600 -0.038 0.000 1.130 79 E CA 0.390 56.722 56.400 -0.112 0.000 0.736 79 E CB -2.287 27.349 29.700 -0.107 0.000 1.298 79 E HN 0.500 nan 8.360 nan 0.000 0.400 80 T N 1.229 115.773 114.554 -0.018 0.000 2.851 80 T HA 0.144 4.495 4.350 0.002 0.000 0.298 80 T C 0.446 175.174 174.700 0.046 0.000 0.977 80 T CA -0.142 61.965 62.100 0.011 0.000 1.126 80 T CB 0.726 69.602 68.868 0.013 0.000 0.916 80 T HN 0.062 nan 8.240 nan 0.000 0.529 81 K N 3.247 123.671 120.400 0.040 0.000 2.368 81 K HA 0.285 4.606 4.320 0.002 0.000 0.282 81 K C -0.009 176.623 176.600 0.054 0.000 1.035 81 K CA -0.164 56.156 56.287 0.055 0.000 0.973 81 K CB 0.653 33.172 32.500 0.031 0.000 0.957 81 K HN 0.523 nan 8.250 nan 0.000 0.474 82 I N 2.433 123.051 120.570 0.079 0.000 2.428 82 I HA -0.055 4.116 4.170 0.002 0.000 0.289 82 I C 1.117 177.220 176.117 -0.024 0.000 1.019 82 I CA 0.043 61.369 61.300 0.043 0.000 1.351 82 I CB 1.221 39.282 38.000 0.101 0.000 1.412 82 I HN 0.730 nan 8.210 nan 0.000 0.513 83 D N 4.950 125.332 120.400 -0.031 0.000 2.278 83 D HA 0.088 4.729 4.640 0.002 0.000 0.228 83 D C 0.110 176.366 176.300 -0.074 0.000 1.020 83 D CA 1.328 55.300 54.000 -0.046 0.000 0.922 83 D CB 0.486 41.267 40.800 -0.032 0.000 1.051 83 D HN 0.370 nan 8.370 nan 0.000 0.452 84 K N -0.305 120.052 120.400 -0.072 0.000 2.328 84 K HA 0.586 4.907 4.320 0.002 0.000 0.246 84 K C -1.050 175.483 176.600 -0.112 0.000 0.955 84 K CA -0.715 55.520 56.287 -0.087 0.000 0.817 84 K CB 2.636 35.094 32.500 -0.069 0.000 1.208 84 K HN 0.049 nan 8.250 nan 0.000 0.432 85 L N 1.338 122.473 121.223 -0.147 0.000 2.362 85 L HA 0.444 4.785 4.340 0.002 0.000 0.275 85 L C -0.761 176.009 176.870 -0.167 0.000 0.998 85 L CA -1.041 53.674 54.840 -0.208 0.000 0.820 85 L CB 1.916 43.717 42.059 -0.430 0.000 1.270 85 L HN 0.686 nan 8.230 nan 0.000 0.415 86 c N 5.262 123.748 118.600 -0.190 0.000 2.265 86 c HA 0.745 5.316 4.570 0.002 0.000 0.332 86 c C 0.094 174.005 174.090 -0.298 0.000 1.248 86 c CA -0.439 55.758 56.329 -0.220 0.000 1.727 86 c CB -0.135 42.223 42.510 -0.254 0.000 2.348 86 c HN 0.604 nan 8.230 nan 0.000 0.519 87 V N 4.780 124.561 119.914 -0.222 0.000 2.876 87 V HA 0.698 4.819 4.120 0.002 0.000 0.312 87 V C -0.823 175.206 176.094 -0.108 0.000 1.085 87 V CA -0.878 61.343 62.300 -0.131 0.000 0.945 87 V CB 1.673 33.545 31.823 0.082 0.000 1.017 87 V HN 0.906 nan 8.190 nan 0.000 0.428 88 W N 3.456 124.805 121.300 0.082 0.000 2.316 88 W HA 0.356 5.016 4.660 0.001 0.000 0.311 88 W C 0.455 177.043 176.519 0.116 0.000 1.217 88 W CA -0.097 57.298 57.345 0.083 0.000 1.199 88 W CB 1.472 30.963 29.460 0.052 0.000 1.202 88 W HN 1.018 nan 8.180 nan 0.000 0.528 89 N N 0.886 119.777 118.700 0.319 0.000 2.235 89 N HA -0.123 4.618 4.740 0.002 0.000 0.209 89 N C 0.213 175.832 175.510 0.181 0.000 1.122 89 N CA -0.034 53.159 53.050 0.239 0.000 0.845 89 N CB -0.470 38.139 38.487 0.202 0.000 1.004 89 N HN 0.248 nan 8.380 nan 0.000 0.499 90 N N -0.012 118.799 118.700 0.185 0.000 2.251 90 N HA 0.072 4.813 4.740 0.002 0.000 0.217 90 N C -0.541 175.018 175.510 0.080 0.000 1.124 90 N CA -0.068 53.049 53.050 0.112 0.000 0.843 90 N CB 0.387 38.927 38.487 0.088 0.000 1.024 90 N HN -0.005 nan 8.380 nan 0.000 0.501 91 K N -0.253 120.212 120.400 0.108 0.000 2.435 91 K HA 0.446 4.768 4.320 0.002 0.000 0.251 91 K C -0.955 175.690 176.600 0.076 0.000 0.954 91 K CA -0.403 55.930 56.287 0.077 0.000 0.820 91 K CB 2.014 34.568 32.500 0.090 0.000 1.292 91 K HN -0.074 nan 8.250 nan 0.000 0.436 92 T N 3.633 118.212 114.554 0.042 0.000 2.786 92 T HA 0.378 4.729 4.350 0.002 0.000 0.283 92 T C -2.154 172.552 174.700 0.008 0.000 0.992 92 T CA -1.311 60.802 62.100 0.020 0.000 0.954 92 T CB 1.408 70.280 68.868 0.006 0.000 0.934 92 T HN 0.355 nan 8.240 nan 0.000 0.440 93 P HA 0.155 nan 4.420 nan 0.000 0.274 93 P C -0.066 177.273 177.300 0.065 0.000 1.260 93 P CA -0.548 62.539 63.100 -0.021 0.000 0.793 93 P CB 0.559 32.209 31.700 -0.082 0.000 1.048 94 N N -0.777 117.982 118.700 0.098 0.000 2.395 94 N HA 0.098 4.839 4.740 0.002 0.000 0.246 94 N C 0.103 175.813 175.510 0.333 0.000 1.246 94 N CA 0.176 53.382 53.050 0.259 0.000 0.879 94 N CB 0.212 38.919 38.487 0.368 0.000 1.098 94 N HN 0.323 nan 8.380 nan 0.000 0.444 95 S N 1.766 117.674 115.700 0.347 0.000 2.462 95 S HA 0.359 4.830 4.470 0.002 0.000 0.294 95 S C -0.160 174.656 174.600 0.360 0.000 1.144 95 S CA -0.842 57.577 58.200 0.364 0.000 1.088 95 S CB 0.333 63.771 63.200 0.396 0.000 1.009 95 S HN 0.318 nan 8.310 nan 0.000 0.484 96 I N 4.769 125.481 120.570 0.237 0.000 2.533 96 I HA 0.188 4.359 4.170 0.002 0.000 0.284 96 I C 1.189 177.355 176.117 0.081 0.000 1.109 96 I CA -0.214 61.131 61.300 0.075 0.000 1.412 96 I CB 1.036 39.060 38.000 0.041 0.000 1.396 96 I HN 0.857 nan 8.210 nan 0.000 0.543 97 A N 5.500 128.155 122.820 -0.275 0.000 1.963 97 A HA 0.693 5.014 4.320 0.002 0.000 0.207 97 A C 0.857 178.283 177.584 -0.263 0.000 1.243 97 A CA 0.776 52.513 52.037 -0.500 0.000 0.728 97 A CB 0.256 18.461 19.000 -1.325 0.000 0.895 97 A HN 0.756 nan 8.150 nan 0.000 0.467 98 A N -1.185 121.497 122.820 -0.230 0.000 2.612 98 A HA 0.693 5.014 4.320 0.002 0.000 0.293 98 A C -1.244 176.270 177.584 -0.117 0.000 1.075 98 A CA -0.252 51.699 52.037 -0.143 0.000 0.680 98 A CB 0.708 19.620 19.000 -0.146 0.000 1.279 98 A HN 0.681 nan 8.150 nan 0.000 0.411 99 I N 0.647 121.173 120.570 -0.072 0.000 2.865 99 I HA 0.751 4.922 4.170 0.002 0.000 0.302 99 I C -0.384 175.709 176.117 -0.040 0.000 1.140 99 I CA -0.377 60.889 61.300 -0.056 0.000 1.021 99 I CB 2.363 40.350 38.000 -0.022 0.000 1.233 99 I HN 0.981 nan 8.210 nan 0.000 0.427 100 S N 6.024 121.702 115.700 -0.037 0.000 2.548 100 S HA 0.814 5.285 4.470 0.002 0.000 0.286 100 S C -0.981 173.610 174.600 -0.015 0.000 1.098 100 S CA -0.827 57.357 58.200 -0.025 0.000 0.930 100 S CB 2.079 65.261 63.200 -0.031 0.000 1.070 100 S HN 0.589 nan 8.310 nan 0.000 0.480 101 M N 2.003 121.599 119.600 -0.007 0.000 2.393 101 M HA 0.549 5.030 4.480 0.002 0.000 0.299 101 M C -0.774 175.524 176.300 -0.003 0.000 1.103 101 M CA -0.203 55.098 55.300 0.000 0.000 0.910 101 M CB 2.644 35.250 32.600 0.010 0.000 1.659 101 M HN 0.802 nan 8.290 nan 0.000 0.445 102 K N 1.614 122.011 120.400 -0.004 0.000 2.375 102 K HA 0.625 4.946 4.320 0.002 0.000 0.249 102 K C -1.458 175.141 176.600 -0.003 0.000 0.942 102 K CA -0.682 55.602 56.287 -0.005 0.000 0.806 102 K CB 1.756 34.251 32.500 -0.009 0.000 1.227 102 K HN 0.705 nan 8.250 nan 0.000 0.430 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667