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 1pzi_1_D 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 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 P HA 0.251 nan 4.420 nan 0.000 0.269 2 P C 0.572 177.878 177.300 0.010 0.000 1.209 2 P CA 0.119 63.228 63.100 0.015 0.000 0.776 2 P CB 0.638 32.354 31.700 0.026 0.000 0.876 3 Q N -0.261 119.541 119.800 0.004 0.000 2.378 3 Q HA 0.090 4.430 4.340 0.000 0.000 0.216 3 Q C 0.516 176.515 176.000 -0.002 0.000 0.892 3 Q CA 0.799 56.603 55.803 0.001 0.000 0.931 3 Q CB 0.452 29.189 28.738 -0.001 0.000 1.086 3 Q HN 0.714 nan 8.270 nan 0.000 0.528 4 T N -3.401 111.151 114.554 -0.003 0.000 2.865 4 T HA 0.413 4.763 4.350 0.000 0.000 0.294 4 T C 0.775 175.468 174.700 -0.011 0.000 1.119 4 T CA -0.795 61.299 62.100 -0.009 0.000 1.007 4 T CB 1.219 70.079 68.868 -0.013 0.000 1.225 4 T HN 0.015 nan 8.240 nan 0.000 0.515 5 I N 0.575 121.132 120.570 -0.022 0.000 2.286 5 I HA -0.144 4.026 4.170 0.000 0.000 0.248 5 I C 2.179 178.275 176.117 -0.034 0.000 1.115 5 I CA 1.641 62.921 61.300 -0.033 0.000 1.392 5 I CB -0.253 37.718 38.000 -0.048 0.000 1.065 5 I HN 0.855 nan 8.210 nan 0.000 0.418 6 T N 0.231 114.766 114.554 -0.031 0.000 2.746 6 T HA -0.238 4.112 4.350 0.000 0.000 0.267 6 T C 1.747 176.438 174.700 -0.016 0.000 1.039 6 T CA 1.717 63.799 62.100 -0.031 0.000 1.142 6 T CB -0.226 68.624 68.868 -0.031 0.000 0.866 6 T HN 0.485 nan 8.240 nan 0.000 0.444 7 E N 0.539 120.735 120.200 -0.008 0.000 2.072 7 E HA -0.084 4.266 4.350 0.000 0.000 0.191 7 E C 2.243 178.855 176.600 0.020 0.000 0.985 7 E CA 0.725 57.125 56.400 0.001 0.000 0.801 7 E CB -0.185 29.515 29.700 0.000 0.000 0.750 7 E HN 0.405 nan 8.360 nan 0.000 0.452 8 L N 0.496 121.736 121.223 0.028 0.000 2.012 8 L HA -0.229 4.111 4.340 0.000 0.000 0.210 8 L C 2.685 179.629 176.870 0.123 0.000 1.073 8 L CA 1.690 56.575 54.840 0.075 0.000 0.748 8 L CB -0.418 41.671 42.059 0.050 0.000 0.891 8 L HN 0.345 nan 8.230 nan 0.000 0.431 9 c N -0.681 117.941 118.600 0.037 0.000 2.413 9 c HA -0.154 4.416 4.570 0.000 0.000 0.277 9 c C 3.006 177.141 174.090 0.075 0.000 1.265 9 c CA 1.468 57.804 56.329 0.012 0.000 1.752 9 c CB -0.874 41.596 42.510 -0.067 0.000 1.998 9 c HN 0.649 nan 8.230 nan 0.000 0.489 10 S N 0.101 115.828 115.700 0.045 0.000 2.507 10 S HA -0.089 4.382 4.470 0.000 0.000 0.235 10 S C 1.460 176.074 174.600 0.023 0.000 0.988 10 S CA 0.829 59.045 58.200 0.028 0.000 0.944 10 S CB -0.373 62.829 63.200 0.004 0.000 0.762 10 S HN 0.727 nan 8.310 nan 0.000 0.526 11 E N -0.466 119.750 120.200 0.027 0.000 2.481 11 E HA 0.026 4.376 4.350 0.000 0.000 0.195 11 E C -0.603 175.810 176.600 -0.311 0.000 1.047 11 E CA 0.437 56.753 56.400 -0.140 0.000 0.867 11 E CB 0.198 29.770 29.700 -0.212 0.000 0.858 11 E HN 0.514 nan 8.360 nan 0.000 0.513 12 Y N 0.145 120.457 120.300 0.020 0.000 2.549 12 Y HA 0.384 4.934 4.550 0.000 0.000 0.339 12 Y C 0.640 176.585 175.900 0.075 0.000 1.053 12 Y CA -1.048 57.096 58.100 0.073 0.000 1.105 12 Y CB 1.072 39.591 38.460 0.098 0.000 1.258 12 Y HN -0.300 nan 8.280 nan 0.000 0.478 13 R N 0.349 121.011 120.500 0.270 0.000 2.543 13 R HA 0.241 4.581 4.340 0.000 0.000 0.268 13 R C -0.220 176.240 176.300 0.267 0.000 1.067 13 R CA -0.557 55.662 56.100 0.199 0.000 1.142 13 R CB 0.231 30.621 30.300 0.150 0.000 1.110 13 R HN 0.872 nan 8.270 nan 0.000 0.549 14 N N -1.007 117.809 118.700 0.194 0.000 2.708 14 N HA -0.217 4.524 4.740 0.000 0.000 0.249 14 N C -0.850 174.799 175.510 0.232 0.000 1.097 14 N CA 1.211 54.392 53.050 0.217 0.000 0.710 14 N CB -1.062 37.579 38.487 0.257 0.000 1.032 14 N HN 0.740 nan 8.380 nan 0.000 0.551 15 T N -2.497 112.125 114.554 0.113 0.000 2.942 15 T HA 0.663 5.014 4.350 0.000 0.000 0.289 15 T C -0.467 174.230 174.700 -0.005 0.000 1.044 15 T CA -0.865 61.221 62.100 -0.024 0.000 1.023 15 T CB 2.746 71.505 68.868 -0.182 0.000 1.123 15 T HN 0.304 nan 8.240 nan 0.000 0.512 16 Q N 0.496 120.281 119.800 -0.025 0.000 2.522 16 Q HA 0.557 4.897 4.340 0.000 0.000 0.285 16 Q C -1.702 174.260 176.000 -0.063 0.000 0.982 16 Q CA -1.218 54.555 55.803 -0.051 0.000 0.805 16 Q CB 1.510 30.206 28.738 -0.071 0.000 1.457 16 Q HN 0.560 nan 8.270 nan 0.000 0.394 17 I N 2.182 122.685 120.570 -0.111 0.000 2.331 17 I HA 0.303 4.473 4.170 0.000 0.000 0.292 17 I C -0.931 175.087 176.117 -0.165 0.000 0.998 17 I CA -0.550 60.693 61.300 -0.095 0.000 1.267 17 I CB 0.503 38.449 38.000 -0.089 0.000 1.386 17 I HN 0.654 nan 8.210 nan 0.000 0.476 18 Y N 3.946 124.196 120.300 -0.083 0.000 2.335 18 Y HA 0.236 4.786 4.550 0.000 0.000 0.339 18 Y C 0.786 176.617 175.900 -0.115 0.000 0.987 18 Y CA -0.339 57.725 58.100 -0.060 0.000 1.140 18 Y CB 1.509 39.960 38.460 -0.014 0.000 1.173 18 Y HN 0.415 nan 8.280 nan 0.000 0.486 19 T N 5.435 120.001 114.554 0.019 0.000 2.749 19 T HA 0.227 4.577 4.350 0.000 0.000 0.295 19 T C 1.008 175.676 174.700 -0.053 0.000 0.936 19 T CA -0.266 61.814 62.100 -0.033 0.000 1.060 19 T CB 0.627 69.472 68.868 -0.039 0.000 0.904 19 T HN 0.470 nan 8.240 nan 0.000 0.500 20 I N 1.807 122.293 120.570 -0.140 0.000 2.899 20 I HA 0.107 4.277 4.170 0.000 0.000 0.257 20 I C 0.855 176.865 176.117 -0.178 0.000 1.115 20 I CA 0.263 61.398 61.300 -0.275 0.000 1.451 20 I CB -0.982 36.696 38.000 -0.536 0.000 1.251 20 I HN 0.562 nan 8.210 nan 0.000 0.456 21 N N 2.970 121.598 118.700 -0.119 0.000 2.699 21 N HA -0.221 4.519 4.740 0.000 0.000 0.256 21 N C -0.511 174.974 175.510 -0.041 0.000 0.993 21 N CA 1.113 54.126 53.050 -0.061 0.000 0.759 21 N CB -0.968 37.495 38.487 -0.040 0.000 0.906 21 N HN 0.516 nan 8.380 nan 0.000 0.541 22 D N -0.889 119.487 120.400 -0.039 0.000 2.663 22 D HA 0.206 4.846 4.640 0.000 0.000 0.233 22 D C -0.690 175.695 176.300 0.140 0.000 1.240 22 D CA -0.717 53.308 54.000 0.042 0.000 0.774 22 D CB 1.057 41.891 40.800 0.058 0.000 1.443 22 D HN 0.223 nan 8.370 nan 0.000 0.441 23 K N 1.379 121.876 120.400 0.162 0.000 2.180 23 K HA 0.398 4.719 4.320 0.000 0.000 0.251 23 K C 0.063 176.874 176.600 0.351 0.000 1.014 23 K CA -0.455 55.948 56.287 0.194 0.000 0.913 23 K CB 0.671 33.217 32.500 0.077 0.000 1.008 23 K HN 0.384 nan 8.250 nan 0.000 0.490 24 I N 2.762 123.498 120.570 0.277 0.000 2.556 24 I HA -0.095 4.075 4.170 0.000 0.000 0.284 24 I C 1.245 177.454 176.117 0.152 0.000 1.114 24 I CA -0.354 61.009 61.300 0.104 0.000 1.418 24 I CB 0.794 38.882 38.000 0.147 0.000 1.394 24 I HN 0.677 nan 8.210 nan 0.000 0.552 25 L N 6.112 127.351 121.223 0.026 0.000 2.095 25 L HA 0.060 4.400 4.340 0.000 0.000 0.204 25 L C 0.905 177.872 176.870 0.162 0.000 1.080 25 L CA 1.385 56.288 54.840 0.105 0.000 0.759 25 L CB -0.089 42.004 42.059 0.056 0.000 0.914 25 L HN 0.754 nan 8.230 nan 0.000 0.439 26 S N -2.053 113.653 115.700 0.010 0.000 2.541 26 S HA 0.465 4.935 4.470 0.000 0.000 0.271 26 S C -1.282 173.187 174.600 -0.217 0.000 1.133 26 S CA -0.634 57.506 58.200 -0.099 0.000 0.876 26 S CB 1.236 64.383 63.200 -0.089 0.000 1.105 26 S HN 0.212 nan 8.310 nan 0.000 0.470 27 Y N 1.308 121.275 120.300 -0.555 0.000 2.391 27 Y HA 0.680 5.230 4.550 0.000 0.000 0.341 27 Y C -1.037 174.672 175.900 -0.318 0.000 0.965 27 Y CA -0.181 57.637 58.100 -0.470 0.000 1.067 27 Y CB 2.211 40.241 38.460 -0.717 0.000 1.199 27 Y HN 0.852 nan 8.280 nan 0.000 0.450 28 T N 6.449 120.563 114.554 -0.733 0.000 2.881 28 T HA 0.319 4.669 4.350 0.000 0.000 0.290 28 T C -1.572 172.722 174.700 -0.677 0.000 1.000 28 T CA -0.780 61.002 62.100 -0.531 0.000 0.978 28 T CB 1.400 70.089 68.868 -0.298 0.000 0.997 28 T HN 0.697 nan 8.240 nan 0.000 0.443 29 E N 1.786 121.705 120.200 -0.467 0.000 2.256 29 E HA 0.564 4.914 4.350 0.000 0.000 0.268 29 E C -1.367 175.140 176.600 -0.155 0.000 0.877 29 E CA -0.590 55.616 56.400 -0.324 0.000 0.757 29 E CB 1.540 31.118 29.700 -0.204 0.000 1.183 29 E HN 0.535 nan 8.360 nan 0.000 0.418 30 S N 4.272 119.902 115.700 -0.116 0.000 2.532 30 S HA 0.380 4.850 4.470 0.000 0.000 0.299 30 S C 0.141 174.712 174.600 -0.048 0.000 1.105 30 S CA -0.681 57.474 58.200 -0.074 0.000 1.018 30 S CB 0.885 64.041 63.200 -0.073 0.000 1.021 30 S HN 0.660 nan 8.310 nan 0.000 0.483 31 M N 3.587 123.166 119.600 -0.034 0.000 2.484 31 M HA 0.587 5.068 4.480 0.000 0.000 0.307 31 M C 0.394 176.681 176.300 -0.022 0.000 1.149 31 M CA -0.608 54.678 55.300 -0.023 0.000 0.972 31 M CB 0.250 32.841 32.600 -0.015 0.000 1.400 31 M HN 0.489 nan 8.290 nan 0.000 0.508 32 A N 1.504 124.309 122.820 -0.026 0.000 2.462 32 A HA 0.600 4.920 4.320 0.000 0.000 0.243 32 A C 0.823 178.395 177.584 -0.021 0.000 1.076 32 A CA -0.010 52.014 52.037 -0.023 0.000 0.773 32 A CB -0.154 18.831 19.000 -0.026 0.000 1.010 32 A HN 0.616 nan 8.150 nan 0.000 0.493 33 G N 0.899 109.689 108.800 -0.017 0.000 2.272 33 G HA2 0.383 4.343 3.960 0.000 0.000 0.247 33 G HA3 0.383 4.343 3.960 0.000 0.000 0.247 33 G C 0.630 175.520 174.900 -0.015 0.000 1.272 33 G CA 0.198 45.289 45.100 -0.015 0.000 0.921 33 G HN 0.902 nan 8.290 nan 0.000 0.495 34 K N 0.334 120.725 120.400 -0.015 0.000 3.553 34 K HA -0.136 4.184 4.320 0.000 0.000 0.303 34 K C 0.732 177.322 176.600 -0.016 0.000 1.327 34 K CA 1.103 57.382 56.287 -0.013 0.000 0.983 34 K CB -0.607 31.886 32.500 -0.011 0.000 1.275 34 K HN 0.591 nan 8.250 nan 0.000 0.453 35 R N 1.036 121.523 120.500 -0.021 0.000 2.734 35 R HA 0.141 4.481 4.340 0.000 0.000 0.395 35 R C -0.752 175.528 176.300 -0.033 0.000 1.096 35 R CA -0.221 55.863 56.100 -0.026 0.000 1.071 35 R CB 0.459 30.741 30.300 -0.030 0.000 1.348 35 R HN 0.130 nan 8.270 nan 0.000 0.600 36 E N 2.414 122.596 120.200 -0.030 0.000 1.814 36 E HA 0.160 4.510 4.350 0.000 0.000 0.264 36 E C 0.542 177.120 176.600 -0.038 0.000 1.179 36 E CA 0.175 56.555 56.400 -0.033 0.000 0.972 36 E CB 0.258 29.941 29.700 -0.028 0.000 1.077 36 E HN 0.299 nan 8.360 nan 0.000 0.417 37 M N -1.241 118.330 119.600 -0.049 0.000 2.683 37 M HA 0.679 5.159 4.480 0.000 0.000 0.274 37 M C -1.361 174.884 176.300 -0.092 0.000 1.272 37 M CA -1.235 54.033 55.300 -0.052 0.000 0.833 37 M CB 1.639 34.213 32.600 -0.043 0.000 1.708 37 M HN -0.055 nan 8.290 nan 0.000 0.463 38 V N 1.722 121.580 119.914 -0.093 0.000 2.680 38 V HA 0.649 4.769 4.120 0.000 0.000 0.309 38 V C -0.858 175.150 176.094 -0.143 0.000 1.052 38 V CA -0.535 61.656 62.300 -0.182 0.000 0.908 38 V CB 2.206 33.950 31.823 -0.132 0.000 1.001 38 V HN 0.741 nan 8.190 nan 0.000 0.431 39 I N 5.566 126.003 120.570 -0.221 0.000 2.465 39 I HA 0.583 4.753 4.170 0.000 0.000 0.291 39 I C -0.478 175.533 176.117 -0.177 0.000 1.014 39 I CA -0.547 60.666 61.300 -0.146 0.000 1.093 39 I CB 1.855 39.770 38.000 -0.142 0.000 1.267 39 I HN 0.578 nan 8.210 nan 0.000 0.431 40 I N 2.451 122.967 120.570 -0.090 0.000 2.603 40 I HA 0.824 4.995 4.170 0.000 0.000 0.300 40 I C -0.299 175.692 176.117 -0.210 0.000 1.017 40 I CA -0.319 60.892 61.300 -0.149 0.000 1.098 40 I CB 2.283 40.217 38.000 -0.111 0.000 1.279 40 I HN 0.590 nan 8.210 nan 0.000 0.437 41 T N 0.820 115.170 114.554 -0.340 0.000 2.901 41 T HA 0.728 5.078 4.350 0.000 0.000 0.293 41 T C -0.900 173.460 174.700 -0.566 0.000 1.084 41 T CA -0.550 61.356 62.100 -0.324 0.000 1.008 41 T CB 1.793 70.572 68.868 -0.148 0.000 1.170 41 T HN 0.478 nan 8.240 nan 0.000 0.509 42 F N 0.118 120.114 119.950 0.077 0.000 2.598 42 F HA 0.616 5.144 4.527 0.000 0.000 0.327 42 F C 1.711 177.544 175.800 0.055 0.000 1.057 42 F CA -1.477 56.575 58.000 0.087 0.000 0.957 42 F CB 2.006 41.073 39.000 0.112 0.000 1.278 42 F HN 0.700 nan 8.300 nan 0.000 0.484 43 K N 0.375 120.928 120.400 0.254 0.000 2.160 43 K HA -0.183 4.137 4.320 0.000 0.000 0.206 43 K C 1.963 178.642 176.600 0.131 0.000 1.047 43 K CA 1.827 58.203 56.287 0.149 0.000 0.930 43 K CB -0.144 32.433 32.500 0.128 0.000 0.720 43 K HN 0.741 nan 8.250 nan 0.000 0.450 44 S N -0.910 114.891 115.700 0.168 0.000 2.420 44 S HA -0.097 4.373 4.470 0.000 0.000 0.237 44 S C 1.517 176.174 174.600 0.095 0.000 1.023 44 S CA 1.337 59.611 58.200 0.122 0.000 0.991 44 S CB -0.465 62.812 63.200 0.128 0.000 0.792 44 S HN 0.596 nan 8.310 nan 0.000 0.488 45 G N -0.020 108.839 108.800 0.099 0.000 2.179 45 G HA2 -0.169 3.791 3.960 0.000 0.000 0.220 45 G HA3 -0.169 3.791 3.960 0.000 0.000 0.220 45 G C -0.231 174.670 174.900 0.002 0.000 0.990 45 G CA 0.050 45.175 45.100 0.042 0.000 0.646 45 G HN 0.517 nan 8.290 nan 0.000 0.517 46 E N 0.925 121.150 120.200 0.042 0.000 2.331 46 E HA 0.548 4.899 4.350 0.000 0.000 0.272 46 E C -0.205 176.266 176.600 -0.215 0.000 1.036 46 E CA 0.332 56.657 56.400 -0.125 0.000 0.864 46 E CB 1.309 30.985 29.700 -0.040 0.000 1.035 46 E HN 0.167 nan 8.360 nan 0.000 0.408 47 T N 2.838 117.044 114.554 -0.579 0.000 2.886 47 T HA 0.607 4.957 4.350 0.000 0.000 0.292 47 T C -0.917 173.319 174.700 -0.773 0.000 1.012 47 T CA -0.494 61.330 62.100 -0.461 0.000 0.982 47 T CB 0.384 69.093 68.868 -0.265 0.000 1.018 47 T HN 0.190 nan 8.240 nan 0.000 0.451 48 F N 1.680 121.609 119.950 -0.036 0.000 2.599 48 F HA 0.558 5.085 4.527 0.000 0.000 0.311 48 F C -0.072 175.719 175.800 -0.016 0.000 1.076 48 F CA -1.096 56.896 58.000 -0.013 0.000 0.937 48 F CB 2.119 41.136 39.000 0.030 0.000 1.282 48 F HN 0.466 nan 8.300 nan 0.000 0.460 49 Q N 0.358 120.283 119.800 0.208 0.000 2.387 49 Q HA 0.814 5.154 4.340 0.000 0.000 0.273 49 Q C -1.899 174.182 176.000 0.135 0.000 1.089 49 Q CA -1.158 54.712 55.803 0.111 0.000 0.824 49 Q CB 2.515 31.292 28.738 0.066 0.000 1.367 49 Q HN 0.424 nan 8.270 nan 0.000 0.443 50 V N 2.361 122.327 119.914 0.087 0.000 2.385 50 V HA 0.156 4.276 4.120 0.000 0.000 0.269 50 V C 0.041 176.178 176.094 0.071 0.000 1.043 50 V CA -0.429 61.928 62.300 0.095 0.000 0.906 50 V CB 0.698 32.560 31.823 0.065 0.000 0.995 50 V HN 0.782 nan 8.190 nan 0.000 0.467 51 E N 2.697 122.963 120.200 0.110 0.000 2.404 51 E HA 0.185 4.535 4.350 0.000 0.000 0.261 51 E C -0.323 176.294 176.600 0.028 0.000 1.074 51 E CA -0.474 55.979 56.400 0.090 0.000 0.917 51 E CB 0.980 30.773 29.700 0.155 0.000 0.965 51 E HN 0.486 nan 8.360 nan 0.000 0.433 52 V N 4.261 124.185 119.914 0.018 0.000 2.617 52 V HA -0.026 4.094 4.120 0.000 0.000 0.304 52 V C -1.981 174.089 176.094 -0.039 0.000 1.040 52 V CA -0.950 61.340 62.300 -0.016 0.000 1.149 52 V CB -0.155 31.667 31.823 -0.002 0.000 0.914 52 V HN 0.610 nan 8.190 nan 0.000 0.487 53 P HA 0.340 nan 4.420 nan 0.000 0.265 53 P C 0.274 177.565 177.300 -0.016 0.000 1.193 53 P CA 0.596 63.536 63.100 -0.265 0.000 0.765 53 P CB 0.667 32.247 31.700 -0.199 0.000 0.823 54 G N 0.424 109.357 108.800 0.222 0.000 2.731 54 G HA2 0.346 4.306 3.960 0.000 0.000 0.309 54 G HA3 0.346 4.306 3.960 0.000 0.000 0.309 54 G C 0.598 175.599 174.900 0.169 0.000 1.273 54 G CA -0.124 45.080 45.100 0.174 0.000 0.798 54 G HN 0.315 nan 8.290 nan 0.000 0.509 55 S N -0.330 115.403 115.700 0.055 0.000 2.481 55 S HA -0.115 4.355 4.470 0.000 0.000 0.231 55 S C 1.919 176.494 174.600 -0.042 0.000 0.996 55 S CA 1.551 59.758 58.200 0.011 0.000 0.942 55 S CB -0.070 63.127 63.200 -0.006 0.000 0.768 55 S HN 0.720 nan 8.310 nan 0.000 0.520 56 Q N 1.335 121.062 119.800 -0.121 0.000 2.369 56 Q HA -0.064 4.277 4.340 0.000 0.000 0.206 56 Q C -0.375 175.413 176.000 -0.353 0.000 0.963 56 Q CA 0.968 56.604 55.803 -0.277 0.000 0.894 56 Q CB -0.736 27.752 28.738 -0.418 0.000 0.965 56 Q HN 0.725 nan 8.270 nan 0.000 0.475 57 H N 1.437 120.458 119.070 -0.082 0.000 2.525 57 H HA 0.420 4.976 4.556 0.000 0.000 0.339 57 H C 0.292 175.605 175.328 -0.024 0.000 1.109 57 H CA -0.566 55.448 56.048 -0.058 0.000 1.352 57 H CB 1.033 30.768 29.762 -0.045 0.000 1.461 57 H HN 0.261 nan 8.280 nan 0.000 0.533 58 I N -1.073 119.559 120.570 0.104 0.000 2.797 58 I HA 0.208 4.379 4.170 0.000 0.000 0.310 58 I C 0.561 176.725 176.117 0.078 0.000 0.990 58 I CA -0.755 60.589 61.300 0.074 0.000 1.228 58 I CB 1.051 39.089 38.000 0.064 0.000 1.406 58 I HN 0.440 nan 8.210 nan 0.000 0.534 59 D N 1.709 122.141 120.400 0.053 0.000 2.133 59 D HA -0.189 4.451 4.640 0.000 0.000 0.195 59 D C 2.316 178.642 176.300 0.043 0.000 0.997 59 D CA 2.206 56.230 54.000 0.041 0.000 0.840 59 D CB -0.139 40.679 40.800 0.031 0.000 0.947 59 D HN 0.810 nan 8.370 nan 0.000 0.452 60 S N 0.175 115.905 115.700 0.051 0.000 2.440 60 S HA -0.189 4.281 4.470 0.000 0.000 0.238 60 S C 1.760 176.395 174.600 0.060 0.000 1.010 60 S CA 0.840 59.071 58.200 0.052 0.000 0.972 60 S CB -0.349 62.886 63.200 0.058 0.000 0.774 60 S HN 0.317 nan 8.310 nan 0.000 0.501 61 Q N 0.292 120.137 119.800 0.076 0.000 2.432 61 Q HA 0.107 4.447 4.340 0.000 0.000 0.205 61 Q C 1.720 177.739 176.000 0.032 0.000 0.945 61 Q CA 0.398 56.252 55.803 0.086 0.000 0.924 61 Q CB 0.066 28.900 28.738 0.159 0.000 1.016 61 Q HN 0.417 nan 8.270 nan 0.000 0.503 62 K N 1.017 121.424 120.400 0.012 0.000 2.025 62 K HA -0.104 4.217 4.320 0.000 0.000 0.207 62 K C 1.736 178.326 176.600 -0.017 0.000 1.049 62 K CA 1.135 57.407 56.287 -0.026 0.000 0.933 62 K CB -0.107 32.383 32.500 -0.016 0.000 0.714 62 K HN 0.131 nan 8.250 nan 0.000 0.438 63 K N 0.513 120.915 120.400 0.003 0.000 2.148 63 K HA -0.001 4.320 4.320 0.000 0.000 0.204 63 K C 2.146 178.754 176.600 0.012 0.000 1.050 63 K CA 0.958 57.249 56.287 0.007 0.000 0.942 63 K CB -0.046 32.462 32.500 0.013 0.000 0.724 63 K HN 0.102 nan 8.250 nan 0.000 0.446 64 A N 1.353 124.186 122.820 0.022 0.000 1.930 64 A HA -0.126 4.194 4.320 0.000 0.000 0.217 64 A C 2.056 179.657 177.584 0.029 0.000 1.175 64 A CA 1.124 53.181 52.037 0.033 0.000 0.627 64 A CB -0.451 18.580 19.000 0.052 0.000 0.815 64 A HN 0.156 nan 8.150 nan 0.000 0.443 65 I N -0.173 120.402 120.570 0.009 0.000 2.179 65 I HA -0.233 3.937 4.170 0.000 0.000 0.242 65 I C 2.399 178.515 176.117 -0.001 0.000 1.088 65 I CA 1.326 62.620 61.300 -0.009 0.000 1.357 65 I CB -0.244 37.698 38.000 -0.098 0.000 1.051 65 I HN 0.256 nan 8.210 nan 0.000 0.409 66 E N 0.379 120.575 120.200 -0.006 0.000 2.110 66 E HA -0.243 4.107 4.350 0.000 0.000 0.193 66 E C 2.143 178.754 176.600 0.020 0.000 0.988 66 E CA 0.980 57.383 56.400 0.005 0.000 0.804 66 E CB -0.426 29.274 29.700 0.000 0.000 0.745 66 E HN 0.450 nan 8.360 nan 0.000 0.458 67 R N 0.200 120.712 120.500 0.020 0.000 2.081 67 R HA -0.122 4.218 4.340 0.000 0.000 0.235 67 R C 2.322 178.641 176.300 0.033 0.000 1.131 67 R CA 1.619 57.734 56.100 0.025 0.000 0.960 67 R CB -0.203 30.111 30.300 0.023 0.000 0.856 67 R HN 0.077 nan 8.270 nan 0.000 0.436 68 M N 1.324 120.947 119.600 0.038 0.000 2.117 68 M HA -0.138 4.342 4.480 0.000 0.000 0.262 68 M C 1.639 177.978 176.300 0.065 0.000 1.065 68 M CA 1.846 57.175 55.300 0.048 0.000 1.114 68 M CB -0.034 32.598 32.600 0.053 0.000 1.361 68 M HN 0.025 nan 8.290 nan 0.000 0.408 69 K N -0.163 120.276 120.400 0.066 0.000 2.097 69 K HA -0.160 4.160 4.320 0.000 0.000 0.206 69 K C 1.607 178.271 176.600 0.107 0.000 1.049 69 K CA 1.548 57.894 56.287 0.098 0.000 0.933 69 K CB -0.404 32.142 32.500 0.077 0.000 0.717 69 K HN 0.383 nan 8.250 nan 0.000 0.442 70 D N 0.177 120.616 120.400 0.064 0.000 2.123 70 D HA -0.127 4.513 4.640 0.000 0.000 0.196 70 D C 1.866 178.185 176.300 0.032 0.000 0.992 70 D CA 1.364 55.389 54.000 0.042 0.000 0.833 70 D CB -0.463 40.353 40.800 0.026 0.000 0.954 70 D HN 0.119 nan 8.370 nan 0.000 0.455 71 T N 0.965 115.543 114.554 0.040 0.000 2.777 71 T HA -0.033 4.317 4.350 0.000 0.000 0.266 71 T C 2.189 176.919 174.700 0.049 0.000 1.040 71 T CA 0.469 62.590 62.100 0.035 0.000 1.141 71 T CB -0.231 68.658 68.868 0.035 0.000 0.868 71 T HN 0.111 nan 8.240 nan 0.000 0.444 72 L N 0.540 121.815 121.223 0.086 0.000 2.046 72 L HA -0.098 4.243 4.340 0.000 0.000 0.208 72 L C 2.861 179.772 176.870 0.068 0.000 1.077 72 L CA 1.433 56.352 54.840 0.132 0.000 0.747 72 L CB -0.526 41.659 42.059 0.209 0.000 0.896 72 L HN 0.184 nan 8.230 nan 0.000 0.432 73 R N 0.340 120.817 120.500 -0.040 0.000 2.070 73 R HA -0.215 4.126 4.340 0.000 0.000 0.233 73 R C 2.317 178.510 176.300 -0.178 0.000 1.137 73 R CA 1.786 57.653 56.100 -0.388 0.000 0.945 73 R CB -0.277 29.836 30.300 -0.311 0.000 0.845 73 R HN 0.179 nan 8.270 nan 0.000 0.430 74 I N 0.845 121.370 120.570 -0.075 0.000 2.315 74 I HA -0.174 3.997 4.170 0.000 0.000 0.248 74 I C 1.710 177.807 176.117 -0.032 0.000 1.117 74 I CA 1.686 62.957 61.300 -0.048 0.000 1.404 74 I CB -0.338 37.645 38.000 -0.028 0.000 1.071 74 I HN 0.177 nan 8.210 nan 0.000 0.419 75 T N -0.308 114.244 114.554 -0.002 0.000 2.708 75 T HA -0.250 4.100 4.350 0.000 0.000 0.266 75 T C 1.748 176.455 174.700 0.011 0.000 1.037 75 T CA 1.998 64.108 62.100 0.018 0.000 1.146 75 T CB -0.573 68.329 68.868 0.057 0.000 0.865 75 T HN 0.482 nan 8.240 nan 0.000 0.435 76 Y N 1.734 121.989 120.300 -0.075 0.000 2.128 76 Y HA -0.104 4.447 4.550 0.000 0.000 0.284 76 Y C 1.990 177.839 175.900 -0.086 0.000 1.154 76 Y CA 1.258 59.308 58.100 -0.083 0.000 1.149 76 Y CB -0.550 37.816 38.460 -0.157 0.000 0.976 76 Y HN 0.126 nan 8.280 nan 0.000 0.505 77 L N -0.381 120.746 121.223 -0.160 0.000 2.141 77 L HA -0.160 4.181 4.340 0.000 0.000 0.209 77 L C 2.159 178.903 176.870 -0.211 0.000 1.094 77 L CA 1.813 56.537 54.840 -0.194 0.000 0.763 77 L CB -0.748 41.274 42.059 -0.062 0.000 0.908 77 L HN 0.419 nan 8.230 nan 0.000 0.437 78 T N -4.634 109.826 114.554 -0.158 0.000 3.086 78 T HA 0.093 4.443 4.350 0.000 0.000 0.250 78 T C 0.569 175.195 174.700 -0.123 0.000 1.074 78 T CA -0.316 61.716 62.100 -0.114 0.000 0.988 78 T CB -0.023 68.805 68.868 -0.066 0.000 0.988 78 T HN 0.349 nan 8.240 nan 0.000 0.530 79 E N 0.916 121.004 120.200 -0.187 0.000 2.360 79 E HA -0.147 4.203 4.350 0.000 0.000 0.238 79 E C -0.737 175.827 176.600 -0.060 0.000 1.186 79 E CA 0.396 56.708 56.400 -0.147 0.000 0.719 79 E CB -2.295 27.324 29.700 -0.134 0.000 1.236 79 E HN 0.508 nan 8.360 nan 0.000 0.386 80 T N 0.938 115.469 114.554 -0.038 0.000 2.884 80 T HA 0.191 4.542 4.350 0.000 0.000 0.298 80 T C 0.422 175.139 174.700 0.028 0.000 0.998 80 T CA -0.281 61.816 62.100 -0.005 0.000 1.124 80 T CB 0.892 69.759 68.868 -0.002 0.000 0.931 80 T HN 0.074 nan 8.240 nan 0.000 0.531 81 K N 3.309 123.724 120.400 0.024 0.000 2.383 81 K HA 0.264 4.584 4.320 0.000 0.000 0.286 81 K C -0.201 176.419 176.600 0.033 0.000 1.051 81 K CA -0.017 56.291 56.287 0.034 0.000 0.974 81 K CB 0.148 32.656 32.500 0.014 0.000 0.968 81 K HN 0.489 nan 8.250 nan 0.000 0.475 82 I N 3.409 124.009 120.570 0.050 0.000 2.428 82 I HA 0.009 4.179 4.170 0.000 0.000 0.289 82 I C 1.020 177.114 176.117 -0.038 0.000 1.019 82 I CA -0.099 61.214 61.300 0.020 0.000 1.351 82 I CB 1.455 39.492 38.000 0.062 0.000 1.412 82 I HN 0.796 nan 8.210 nan 0.000 0.513 83 D N 5.593 125.969 120.400 -0.041 0.000 2.178 83 D HA 0.050 4.690 4.640 0.000 0.000 0.217 83 D C 0.117 176.371 176.300 -0.078 0.000 0.992 83 D CA 1.437 55.406 54.000 -0.051 0.000 0.895 83 D CB 0.457 41.235 40.800 -0.037 0.000 1.031 83 D HN 0.391 nan 8.370 nan 0.000 0.453 84 K N -0.556 119.798 120.400 -0.077 0.000 2.435 84 K HA 0.572 4.892 4.320 0.000 0.000 0.251 84 K C -1.122 175.407 176.600 -0.118 0.000 0.954 84 K CA -0.754 55.478 56.287 -0.092 0.000 0.820 84 K CB 2.626 35.083 32.500 -0.071 0.000 1.292 84 K HN 0.061 nan 8.250 nan 0.000 0.436 85 L N 1.365 122.496 121.223 -0.153 0.000 2.341 85 L HA 0.436 4.776 4.340 0.000 0.000 0.278 85 L C -0.734 176.040 176.870 -0.160 0.000 1.005 85 L CA -1.019 53.694 54.840 -0.212 0.000 0.818 85 L CB 1.866 43.660 42.059 -0.442 0.000 1.259 85 L HN 0.680 nan 8.230 nan 0.000 0.418 86 c N 5.406 123.897 118.600 -0.181 0.000 2.285 86 c HA 0.723 5.293 4.570 0.000 0.000 0.335 86 c C 0.122 174.043 174.090 -0.281 0.000 1.267 86 c CA -0.438 55.766 56.329 -0.209 0.000 1.762 86 c CB -0.098 42.261 42.510 -0.251 0.000 2.365 86 c HN 0.603 nan 8.230 nan 0.000 0.527 87 V N 5.070 124.869 119.914 -0.191 0.000 2.876 87 V HA 0.667 4.787 4.120 0.000 0.000 0.312 87 V C -0.725 175.311 176.094 -0.095 0.000 1.085 87 V CA -0.895 61.339 62.300 -0.110 0.000 0.945 87 V CB 1.567 33.475 31.823 0.141 0.000 1.017 87 V HN 0.916 nan 8.190 nan 0.000 0.428 88 W N 3.826 125.175 121.300 0.083 0.000 2.266 88 W HA 0.299 4.959 4.660 0.000 0.000 0.317 88 W C 0.613 177.201 176.519 0.116 0.000 1.310 88 W CA 0.107 57.498 57.345 0.077 0.000 1.207 88 W CB 1.074 30.558 29.460 0.039 0.000 1.199 88 W HN 1.031 nan 8.180 nan 0.000 0.544 89 N N 0.714 119.599 118.700 0.309 0.000 2.235 89 N HA -0.112 4.628 4.740 0.000 0.000 0.209 89 N C 0.193 175.811 175.510 0.180 0.000 1.122 89 N CA -0.104 53.087 53.050 0.234 0.000 0.845 89 N CB -0.715 37.890 38.487 0.197 0.000 1.004 89 N HN 0.527 nan 8.380 nan 0.000 0.499 90 N N -0.930 117.883 118.700 0.189 0.000 2.279 90 N HA 0.166 4.906 4.740 0.000 0.000 0.226 90 N C -0.622 174.938 175.510 0.083 0.000 1.126 90 N CA -0.514 52.605 53.050 0.115 0.000 0.846 90 N CB 0.293 38.835 38.487 0.092 0.000 1.050 90 N HN -0.084 nan 8.380 nan 0.000 0.502 91 K N -0.427 120.038 120.400 0.109 0.000 2.512 91 K HA 0.427 4.748 4.320 0.000 0.000 0.263 91 K C -1.499 175.145 176.600 0.074 0.000 0.966 91 K CA -0.499 55.834 56.287 0.077 0.000 0.851 91 K CB 2.485 35.034 32.500 0.082 0.000 1.395 91 K HN -0.077 nan 8.250 nan 0.000 0.440 92 T N 2.909 117.488 114.554 0.041 0.000 2.890 92 T HA 0.442 4.792 4.350 0.000 0.000 0.295 92 T C -2.487 172.215 174.700 0.003 0.000 0.993 92 T CA -1.382 60.728 62.100 0.016 0.000 0.979 92 T CB 1.294 70.165 68.868 0.005 0.000 0.967 92 T HN 0.366 nan 8.240 nan 0.000 0.441 93 P HA 0.254 nan 4.420 nan 0.000 0.273 93 P C -0.087 177.240 177.300 0.045 0.000 1.250 93 P CA -0.684 62.395 63.100 -0.035 0.000 0.793 93 P CB 0.459 32.107 31.700 -0.087 0.000 1.011 94 N N -0.382 118.351 118.700 0.056 0.000 2.345 94 N HA 0.063 4.803 4.740 0.000 0.000 0.243 94 N C 0.083 175.783 175.510 0.316 0.000 1.246 94 N CA 0.381 53.563 53.050 0.221 0.000 0.863 94 N CB -0.126 38.546 38.487 0.307 0.000 1.096 94 N HN 0.290 nan 8.380 nan 0.000 0.446 95 S N 1.535 117.441 115.700 0.342 0.000 2.442 95 S HA 0.447 4.917 4.470 0.000 0.000 0.297 95 S C 0.062 174.881 174.600 0.364 0.000 1.131 95 S CA -0.851 57.568 58.200 0.365 0.000 1.092 95 S CB 0.121 63.560 63.200 0.400 0.000 0.998 95 S HN 0.367 nan 8.310 nan 0.000 0.478 96 I N 4.928 125.649 120.570 0.252 0.000 2.517 96 I HA 0.139 4.309 4.170 0.000 0.000 0.285 96 I C 1.232 177.395 176.117 0.078 0.000 1.106 96 I CA -0.141 61.212 61.300 0.088 0.000 1.402 96 I CB 0.950 38.983 38.000 0.056 0.000 1.399 96 I HN 0.879 nan 8.210 nan 0.000 0.535 97 A N 5.611 128.257 122.820 -0.289 0.000 1.973 97 A HA 0.673 4.993 4.320 0.000 0.000 0.210 97 A C 0.872 178.286 177.584 -0.285 0.000 1.200 97 A CA 0.846 52.546 52.037 -0.563 0.000 0.707 97 A CB 0.230 18.364 19.000 -1.444 0.000 0.862 97 A HN 0.746 nan 8.150 nan 0.000 0.461 98 A N -1.278 121.399 122.820 -0.237 0.000 2.612 98 A HA 0.686 5.006 4.320 0.000 0.000 0.293 98 A C -1.307 176.206 177.584 -0.119 0.000 1.075 98 A CA -0.246 51.703 52.037 -0.147 0.000 0.680 98 A CB 0.645 19.554 19.000 -0.152 0.000 1.279 98 A HN 0.689 nan 8.150 nan 0.000 0.411 99 I N 0.692 121.218 120.570 -0.074 0.000 2.769 99 I HA 0.727 4.897 4.170 0.000 0.000 0.298 99 I C -0.424 175.668 176.117 -0.043 0.000 1.128 99 I CA -0.292 60.973 61.300 -0.058 0.000 1.031 99 I CB 2.332 40.318 38.000 -0.023 0.000 1.235 99 I HN 0.963 nan 8.210 nan 0.000 0.423 100 S N 6.123 121.797 115.700 -0.042 0.000 2.570 100 S HA 0.823 5.293 4.470 0.000 0.000 0.286 100 S C -0.941 173.647 174.600 -0.021 0.000 1.099 100 S CA -0.883 57.299 58.200 -0.029 0.000 0.913 100 S CB 2.063 65.243 63.200 -0.034 0.000 1.085 100 S HN 0.561 nan 8.310 nan 0.000 0.480 101 M N 1.881 121.474 119.600 -0.012 0.000 2.393 101 M HA 0.549 5.029 4.480 0.000 0.000 0.299 101 M C -0.777 175.518 176.300 -0.009 0.000 1.103 101 M CA -0.221 55.075 55.300 -0.006 0.000 0.910 101 M CB 2.597 35.200 32.600 0.004 0.000 1.659 101 M HN 0.754 nan 8.290 nan 0.000 0.445 102 K N 2.362 122.756 120.400 -0.009 0.000 2.507 102 K HA 0.647 4.967 4.320 0.000 0.000 0.252 102 K C -1.620 174.975 176.600 -0.008 0.000 0.943 102 K CA -0.475 55.806 56.287 -0.010 0.000 0.808 102 K CB 1.207 33.698 32.500 -0.014 0.000 1.142 102 K HN 0.786 nan 8.250 nan 0.000 0.426 103 N N 0.000 118.696 118.700 -0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667