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 2qa4_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.036 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 Q N 1.378 121.154 119.800 -0.041 0.000 2.257 2 Q HA 0.809 5.149 4.340 0.000 0.000 0.262 2 Q C -1.506 174.450 176.000 -0.072 0.000 0.997 2 Q CA -0.558 55.205 55.803 -0.067 0.000 0.873 2 Q CB 2.888 31.605 28.738 -0.034 0.000 1.312 2 Q HN 0.854 nan 8.270 nan 0.000 0.450 3 M N 2.825 122.360 119.600 -0.107 0.000 2.284 3 M HA 0.344 4.824 4.480 0.000 0.000 0.281 3 M C -2.724 173.627 176.300 0.085 0.000 1.083 3 M CA -1.683 53.587 55.300 -0.051 0.000 0.965 3 M CB 2.634 35.187 32.600 -0.079 0.000 1.717 3 M HN 0.225 nan 8.290 nan 0.000 0.479 4 P HA 0.058 nan 4.420 nan 0.000 0.268 4 P C -0.561 176.968 177.300 0.382 0.000 1.208 4 P CA 0.082 63.310 63.100 0.213 0.000 0.777 4 P CB 0.887 32.681 31.700 0.157 0.000 0.875 5 R N 2.817 123.507 120.500 0.317 0.000 2.057 5 R HA -0.006 4.334 4.340 0.000 0.000 0.229 5 R C 0.743 177.197 176.300 0.257 0.000 1.136 5 R CA 1.579 57.825 56.100 0.244 0.000 0.952 5 R CB -0.006 30.364 30.300 0.117 0.000 0.848 5 R HN 0.477 nan 8.270 nan 0.000 0.430 6 R N -0.347 120.310 120.500 0.262 0.000 2.534 6 R HA 0.372 4.712 4.340 0.000 0.000 0.301 6 R C -1.316 175.204 176.300 0.368 0.000 0.961 6 R CA -0.671 55.572 56.100 0.238 0.000 0.871 6 R CB 1.751 32.121 30.300 0.117 0.000 1.170 6 R HN 0.147 nan 8.270 nan 0.000 0.446 7 F N -0.886 119.170 119.950 0.176 0.000 2.628 7 F HA 0.416 4.943 4.527 0.000 0.000 0.309 7 F C -0.963 174.962 175.800 0.208 0.000 1.108 7 F CA -1.340 56.764 58.000 0.173 0.000 0.971 7 F CB 1.376 40.478 39.000 0.170 0.000 1.279 7 F HN 0.201 nan 8.300 nan 0.000 0.441 8 N N 2.659 121.501 118.700 0.236 0.000 2.400 8 N HA 0.194 4.934 4.740 0.000 0.000 0.267 8 N C -0.553 175.093 175.510 0.227 0.000 1.208 8 N CA 0.368 53.534 53.050 0.194 0.000 0.951 8 N CB 1.304 39.927 38.487 0.227 0.000 1.227 8 N HN 0.811 nan 8.380 nan 0.000 0.488 9 T N 1.369 115.905 114.554 -0.029 0.000 2.887 9 T HA 0.251 4.601 4.350 0.000 0.000 0.292 9 T C -1.105 173.205 174.700 -0.651 0.000 1.087 9 T CA -0.592 61.356 62.100 -0.252 0.000 1.009 9 T CB 0.881 69.603 68.868 -0.243 0.000 1.203 9 T HN 0.333 nan 8.240 nan 0.000 0.518 10 Y N 1.516 121.200 120.300 -1.027 0.000 2.377 10 Y HA 0.493 5.043 4.550 -0.000 0.000 0.330 10 Y C -0.024 175.574 175.900 -0.503 0.000 1.108 10 Y CA -0.222 57.406 58.100 -0.787 0.000 1.308 10 Y CB 0.350 38.465 38.460 -0.575 0.000 1.216 10 Y HN 0.649 nan 8.280 nan 0.000 0.518 11 C N 9.880 128.817 119.300 -0.605 0.000 2.322 11 C HA 0.391 4.851 4.460 0.000 0.000 0.324 11 C C -1.287 173.333 174.990 -0.616 0.000 1.284 11 C CA -2.078 56.711 59.018 -0.381 0.000 1.606 11 C CB 0.777 28.596 27.740 0.130 0.000 2.251 11 C HN 0.804 nan 8.230 nan 0.000 0.502 12 P HA -0.049 nan 4.420 nan 0.000 0.247 12 P C 0.660 177.691 177.300 -0.447 0.000 1.225 12 P CA 1.212 64.075 63.100 -0.395 0.000 0.768 12 P CB -0.028 31.451 31.700 -0.368 0.000 1.020 13 H N -1.463 117.528 119.070 -0.132 0.000 2.334 13 H HA 0.076 4.632 4.556 0.000 0.000 0.315 13 H C 1.822 177.098 175.328 -0.088 0.000 1.056 13 H CA 0.672 56.675 56.048 -0.074 0.000 1.418 13 H CB -0.809 28.930 29.762 -0.039 0.000 1.464 13 H HN 0.181 nan 8.280 nan 0.000 0.587 14 C N 1.103 120.408 119.300 0.008 0.000 2.539 14 C HA 0.096 4.556 4.460 0.000 0.000 0.268 14 C C 1.085 176.021 174.990 -0.091 0.000 1.395 14 C CA 0.348 59.345 59.018 -0.036 0.000 1.757 14 C CB -1.493 26.224 27.740 -0.038 0.000 1.851 14 C HN 0.661 nan 8.230 nan 0.000 0.545 15 N N 1.105 119.681 118.700 -0.207 0.000 2.920 15 N HA -0.140 4.600 4.740 0.000 0.000 0.247 15 N C -0.518 174.834 175.510 -0.263 0.000 1.123 15 N CA 1.216 54.119 53.050 -0.245 0.000 0.711 15 N CB -1.069 37.393 38.487 -0.041 0.000 1.065 15 N HN 0.935 nan 8.380 nan 0.000 0.554 16 E N -1.431 118.505 120.200 -0.441 0.000 2.439 16 E HA 0.268 4.618 4.350 0.000 0.000 0.279 16 E C -1.460 175.069 176.600 -0.118 0.000 1.077 16 E CA -0.802 55.510 56.400 -0.148 0.000 0.849 16 E CB 0.532 30.240 29.700 0.013 0.000 1.408 16 E HN 0.163 nan 8.360 nan 0.000 0.457 17 H N 0.454 119.548 119.070 0.041 0.000 2.800 17 H HA 0.347 4.903 4.556 0.000 0.000 0.291 17 H C -0.517 174.855 175.328 0.074 0.000 1.076 17 H CA 0.598 56.700 56.048 0.089 0.000 1.452 17 H CB 0.894 30.730 29.762 0.124 0.000 1.461 17 H HN 0.294 nan 8.280 nan 0.000 0.488 18 Q N 1.375 121.265 119.800 0.150 0.000 2.687 18 Q HA 0.213 4.553 4.340 0.000 0.000 0.305 18 Q C -0.725 175.361 176.000 0.142 0.000 1.006 18 Q CA -1.105 54.764 55.803 0.109 0.000 0.763 18 Q CB 2.175 30.925 28.738 0.021 0.000 1.506 18 Q HN 0.602 nan 8.270 nan 0.000 0.459 19 E N 0.899 121.127 120.200 0.047 0.000 2.324 19 E HA 0.073 4.423 4.350 0.000 0.000 0.271 19 E C -1.252 175.293 176.600 -0.091 0.000 1.028 19 E CA 0.085 56.498 56.400 0.021 0.000 0.890 19 E CB 0.408 30.114 29.700 0.009 0.000 1.004 19 E HN 0.356 nan 8.360 nan 0.000 0.431 20 H N 2.810 121.749 119.070 -0.219 0.000 2.511 20 H HA 0.163 4.719 4.556 0.000 0.000 0.328 20 H C -0.517 174.696 175.328 -0.192 0.000 1.044 20 H CA -0.630 55.278 56.048 -0.233 0.000 1.212 20 H CB 1.162 30.725 29.762 -0.332 0.000 1.428 20 H HN 0.460 nan 8.280 nan 0.000 0.483 21 E N 3.657 123.834 120.200 -0.038 0.000 2.259 21 E HA 0.250 4.600 4.350 0.000 0.000 0.281 21 E C -0.896 175.667 176.600 -0.062 0.000 1.027 21 E CA -0.621 55.759 56.400 -0.033 0.000 0.838 21 E CB 0.882 30.535 29.700 -0.079 0.000 1.066 21 E HN 0.329 nan 8.360 nan 0.000 0.401 22 V N 5.173 125.049 119.914 -0.063 0.000 2.350 22 V HA 0.289 4.409 4.120 0.000 0.000 0.276 22 V C 0.089 175.889 176.094 -0.490 0.000 1.028 22 V CA -0.448 61.728 62.300 -0.207 0.000 0.860 22 V CB 1.069 32.974 31.823 0.137 0.000 0.990 22 V HN 0.680 nan 8.190 nan 0.000 0.453 23 E N 4.076 124.023 120.200 -0.422 0.000 2.256 23 E HA 0.457 4.807 4.350 0.000 0.000 0.267 23 E C -0.873 175.571 176.600 -0.260 0.000 0.892 23 E CA -0.975 55.177 56.400 -0.413 0.000 0.775 23 E CB 1.849 31.390 29.700 -0.265 0.000 1.207 23 E HN 0.554 nan 8.360 nan 0.000 0.420 24 K N 2.153 122.444 120.400 -0.182 0.000 2.312 24 K HA 0.182 4.502 4.320 0.000 0.000 0.287 24 K C -0.562 176.001 176.600 -0.061 0.000 1.062 24 K CA -0.475 55.783 56.287 -0.048 0.000 0.934 24 K CB 1.305 33.829 32.500 0.040 0.000 1.027 24 K HN 0.314 nan 8.250 nan 0.000 0.478 25 V N 5.257 125.140 119.914 -0.052 0.000 2.452 25 V HA -0.091 4.029 4.120 0.000 0.000 0.286 25 V C 0.742 176.818 176.094 -0.029 0.000 0.995 25 V CA 0.584 62.860 62.300 -0.041 0.000 1.116 25 V CB -0.580 31.226 31.823 -0.028 0.000 0.954 25 V HN 0.622 nan 8.190 nan 0.000 0.473 26 R N 3.462 123.944 120.500 -0.030 0.000 2.349 26 R HA 0.356 4.696 4.340 0.000 0.000 0.299 26 R C 0.266 176.556 176.300 -0.016 0.000 1.027 26 R CA -0.452 55.634 56.100 -0.023 0.000 0.958 26 R CB 1.046 31.331 30.300 -0.026 0.000 1.047 26 R HN 0.666 nan 8.270 nan 0.000 0.468 27 S N 1.335 117.029 115.700 -0.011 0.000 2.546 27 S HA 0.062 4.532 4.470 0.000 0.000 0.290 27 S C 0.495 175.092 174.600 -0.005 0.000 1.262 27 S CA -0.346 57.850 58.200 -0.006 0.000 1.083 27 S CB 0.818 64.016 63.200 -0.004 0.000 0.859 27 S HN 0.711 nan 8.310 nan 0.000 0.495 28 G N 2.919 111.717 108.800 -0.002 0.000 2.395 28 G HA2 0.362 4.322 3.960 0.000 0.000 0.283 28 G HA3 0.362 4.322 3.960 0.000 0.000 0.283 28 G C -0.125 174.776 174.900 0.001 0.000 1.178 28 G CA -0.793 44.306 45.100 -0.002 0.000 0.837 28 G HN 0.618 nan 8.290 nan 0.000 0.518 29 R N 0.637 121.137 120.500 -0.000 0.000 2.694 29 R HA 0.085 4.425 4.340 0.000 0.000 0.268 29 R C 0.266 176.569 176.300 0.004 0.000 1.061 29 R CA 0.142 56.243 56.100 0.001 0.000 1.133 29 R CB 0.548 30.847 30.300 -0.001 0.000 1.020 29 R HN 0.554 nan 8.270 nan 0.000 0.475 30 Q N 0.433 120.236 119.800 0.004 0.000 2.243 30 Q HA 0.068 4.408 4.340 0.000 0.000 0.252 30 Q C 1.026 177.028 176.000 0.004 0.000 0.909 30 Q CA -0.124 55.683 55.803 0.007 0.000 0.922 30 Q CB 1.761 30.503 28.738 0.007 0.000 1.215 30 Q HN 0.744 nan 8.270 nan 0.000 0.427 31 T N -1.575 112.983 114.554 0.006 0.000 2.942 31 T HA 0.053 4.403 4.350 0.000 0.000 0.265 31 T C 1.263 175.962 174.700 -0.002 0.000 1.062 31 T CA 0.599 62.702 62.100 0.004 0.000 1.139 31 T CB -0.057 68.816 68.868 0.009 0.000 0.883 31 T HN 0.946 nan 8.240 nan 0.000 0.468 32 G N 1.151 109.949 108.800 -0.003 0.000 2.137 32 G HA2 -0.235 3.725 3.960 0.000 0.000 0.237 32 G HA3 -0.235 3.725 3.960 0.000 0.000 0.237 32 G C 0.522 175.412 174.900 -0.017 0.000 1.002 32 G CA 0.423 45.513 45.100 -0.015 0.000 0.702 32 G HN 0.545 nan 8.290 nan 0.000 0.515 33 M N -1.320 118.279 119.600 -0.002 0.000 2.300 33 M HA 0.273 4.753 4.480 0.000 0.000 0.313 33 M C 1.195 177.512 176.300 0.029 0.000 0.988 33 M CA -0.160 55.144 55.300 0.007 0.000 1.012 33 M CB 0.491 33.098 32.600 0.013 0.000 1.586 33 M HN 0.036 nan 8.290 nan 0.000 0.562 34 K N 0.142 120.564 120.400 0.037 0.000 2.188 34 K HA -0.102 4.218 4.320 0.000 0.000 0.246 34 K C 0.460 177.125 176.600 0.107 0.000 1.026 34 K CA 0.387 56.725 56.287 0.084 0.000 0.871 34 K CB 0.201 32.751 32.500 0.084 0.000 1.042 34 K HN 0.200 nan 8.250 nan 0.000 0.509 35 W N 0.986 122.296 121.300 0.017 0.000 2.388 35 W HA -0.094 4.566 4.660 0.000 0.000 0.294 35 W C 1.410 177.949 176.519 0.032 0.000 1.212 35 W CA 0.784 58.142 57.345 0.021 0.000 1.271 35 W CB -0.128 29.347 29.460 0.025 0.000 1.126 35 W HN 0.550 nan 8.180 nan 0.000 0.535 36 I N 1.033 121.511 120.570 -0.153 0.000 2.614 36 I HA -0.216 3.954 4.170 0.000 0.000 0.258 36 I C 1.573 177.526 176.117 -0.273 0.000 1.189 36 I CA 1.761 62.865 61.300 -0.325 0.000 1.462 36 I CB -0.494 37.493 38.000 -0.022 0.000 1.092 36 I HN -0.054 nan 8.210 nan 0.000 0.442 37 D N -0.172 120.120 120.400 -0.180 0.000 2.347 37 D HA -0.007 4.633 4.640 0.000 0.000 0.213 37 D C 1.974 178.151 176.300 -0.204 0.000 0.985 37 D CA 0.438 54.344 54.000 -0.156 0.000 0.879 37 D CB 0.132 40.887 40.800 -0.075 0.000 0.919 37 D HN 0.428 nan 8.370 nan 0.000 0.526 38 R N 0.174 120.521 120.500 -0.254 0.000 2.237 38 R HA 0.082 4.422 4.340 0.000 0.000 0.195 38 R C 2.104 178.209 176.300 -0.326 0.000 0.956 38 R CA 0.069 56.033 56.100 -0.226 0.000 1.029 38 R CB 0.221 30.442 30.300 -0.132 0.000 0.972 38 R HN 0.107 nan 8.270 nan 0.000 0.493 39 Q N 1.087 120.577 119.800 -0.517 0.000 2.187 39 Q HA -0.077 4.263 4.340 0.000 0.000 0.199 39 Q C 2.024 177.634 176.000 -0.651 0.000 0.957 39 Q CA 0.925 56.413 55.803 -0.525 0.000 0.857 39 Q CB 0.252 28.555 28.738 -0.726 0.000 0.929 39 Q HN 0.136 nan 8.270 nan 0.000 0.453 40 R N 0.443 120.481 120.500 -0.769 0.000 2.081 40 R HA -0.143 4.197 4.340 0.000 0.000 0.235 40 R C 1.640 177.522 176.300 -0.697 0.000 1.131 40 R CA 1.856 57.278 56.100 -1.130 0.000 0.960 40 R CB 0.097 30.022 30.300 -0.624 0.000 0.856 40 R HN 0.320 nan 8.270 nan 0.000 0.436 41 E N -0.738 119.213 120.200 -0.415 0.000 2.285 41 E HA -0.109 4.241 4.350 0.000 0.000 0.194 41 E C 2.054 178.521 176.600 -0.222 0.000 0.997 41 E CA 0.444 56.687 56.400 -0.262 0.000 0.845 41 E CB 0.130 29.722 29.700 -0.180 0.000 0.782 41 E HN 0.252 nan 8.360 nan 0.000 0.491 42 R N 0.629 120.980 120.500 -0.248 0.000 2.052 42 R HA 0.005 4.345 4.340 0.000 0.000 0.224 42 R C 1.670 177.894 176.300 -0.126 0.000 1.149 42 R CA 0.965 56.972 56.100 -0.156 0.000 0.962 42 R CB 0.013 30.238 30.300 -0.125 0.000 0.856 42 R HN 0.058 nan 8.270 nan 0.000 0.433 43 N N 0.357 118.962 118.700 -0.158 0.000 2.453 43 N HA -0.038 4.702 4.740 0.000 0.000 0.183 43 N C -0.130 175.373 175.510 -0.012 0.000 1.041 43 N CA 0.577 53.617 53.050 -0.016 0.000 0.900 43 N CB 0.130 38.749 38.487 0.220 0.000 0.961 43 N HN -0.039 nan 8.380 nan 0.000 0.443 44 S N -0.348 115.270 115.700 -0.136 0.000 2.499 44 S HA 0.629 5.099 4.470 0.000 0.000 0.275 44 S C 0.763 175.337 174.600 -0.044 0.000 1.257 44 S CA -0.331 57.824 58.200 -0.074 0.000 1.050 44 S CB 1.399 64.508 63.200 -0.151 0.000 0.937 44 S HN 0.436 nan 8.310 nan 0.000 0.490 45 G N 1.903 110.699 108.800 -0.008 0.000 2.827 45 G HA2 0.448 4.408 3.960 0.000 0.000 0.202 45 G HA3 0.448 4.408 3.960 0.000 0.000 0.202 45 G C -0.945 173.956 174.900 0.002 0.000 1.185 45 G CA -0.890 44.205 45.100 -0.008 0.000 0.920 45 G HN 0.611 nan 8.290 nan 0.000 0.550 46 I N 2.351 122.923 120.570 0.004 0.000 2.662 46 I HA 0.353 4.523 4.170 0.000 0.000 0.285 46 I C 1.385 177.508 176.117 0.011 0.000 1.161 46 I CA 1.610 62.913 61.300 0.006 0.000 1.415 46 I CB -0.015 37.988 38.000 0.004 0.000 1.385 46 I HN 1.248 nan 8.210 nan 0.000 0.552 47 G N 5.684 114.491 108.800 0.011 0.000 2.509 47 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 47 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 47 G C -0.196 174.716 174.900 0.020 0.000 1.152 47 G CA -0.047 45.061 45.100 0.014 0.000 0.951 47 G HN 0.719 nan 8.290 nan 0.000 0.559 48 N N 1.223 119.936 118.700 0.023 0.000 2.524 48 N HA 0.525 5.265 4.740 0.000 0.000 0.283 48 N C 0.158 175.696 175.510 0.048 0.000 1.142 48 N CA 0.119 53.186 53.050 0.030 0.000 0.984 48 N CB 0.985 39.483 38.487 0.019 0.000 1.155 48 N HN 0.381 nan 8.380 nan 0.000 0.467 49 D N 1.764 122.208 120.400 0.072 0.000 2.469 49 D HA 0.226 4.866 4.640 0.000 0.000 0.215 49 D C 1.126 177.490 176.300 0.106 0.000 1.154 49 D CA 0.506 54.588 54.000 0.136 0.000 0.832 49 D CB 0.332 41.269 40.800 0.228 0.000 1.008 49 D HN 0.736 nan 8.370 nan 0.000 0.506 50 G N 2.867 111.676 108.800 0.016 0.000 2.728 50 G HA2 -0.400 3.560 3.960 0.000 0.000 0.269 50 G HA3 -0.400 3.560 3.960 0.000 0.000 0.269 50 G C 1.108 175.918 174.900 -0.149 0.000 1.334 50 G CA 0.467 45.526 45.100 -0.068 0.000 0.974 50 G HN 0.352 nan 8.290 nan 0.000 0.550 51 K N 0.705 120.896 120.400 -0.348 0.000 2.217 51 K HA 0.277 4.597 4.320 0.000 0.000 0.202 51 K C 2.261 178.631 176.600 -0.384 0.000 1.051 51 K CA 1.865 57.904 56.287 -0.414 0.000 0.952 51 K CB -0.271 31.901 32.500 -0.548 0.000 0.736 51 K HN 0.459 nan 8.250 nan 0.000 0.453 52 F N 1.847 121.780 119.950 -0.027 0.000 2.604 52 F HA 0.033 4.560 4.527 0.000 0.000 0.298 52 F C 1.539 177.324 175.800 -0.025 0.000 1.131 52 F CA 0.212 58.191 58.000 -0.034 0.000 1.457 52 F CB 0.177 39.149 39.000 -0.047 0.000 1.095 52 F HN -0.026 nan 8.300 nan 0.000 0.574 53 S N -0.765 114.982 115.700 0.078 0.000 2.577 53 S HA 0.091 4.561 4.470 0.000 0.000 0.219 53 S C 0.463 175.072 174.600 0.015 0.000 0.962 53 S CA -0.221 58.008 58.200 0.048 0.000 0.921 53 S CB -0.162 63.059 63.200 0.036 0.000 0.789 53 S HN 0.159 nan 8.310 nan 0.000 0.497 54 K N 2.706 123.105 120.400 -0.003 0.000 2.285 54 K HA 0.314 4.634 4.320 0.000 0.000 0.286 54 K C 0.022 176.623 176.600 0.002 0.000 1.072 54 K CA -0.339 55.940 56.287 -0.013 0.000 0.913 54 K CB 1.161 33.638 32.500 -0.038 0.000 1.067 54 K HN 0.115 nan 8.250 nan 0.000 0.479 55 V N 1.107 121.023 119.914 0.003 0.000 3.083 55 V HA 0.339 4.459 4.120 0.000 0.000 0.306 55 V C -2.013 174.083 176.094 0.004 0.000 1.077 55 V CA -2.049 60.255 62.300 0.007 0.000 1.073 55 V CB -0.185 31.641 31.823 0.006 0.000 1.081 55 V HN 0.600 nan 8.190 nan 0.000 0.474 56 P HA 0.162 nan 4.420 nan 0.000 0.260 56 P C 0.907 178.208 177.300 0.002 0.000 1.172 56 P CA 1.080 64.182 63.100 0.004 0.000 0.760 56 P CB 0.375 32.078 31.700 0.005 0.000 0.773 57 G N 2.281 111.082 108.800 0.001 0.000 2.798 57 G HA2 0.309 4.269 3.960 0.000 0.000 0.202 57 G HA3 0.309 4.269 3.960 0.000 0.000 0.202 57 G C 0.478 175.378 174.900 0.001 0.000 1.432 57 G CA 0.765 45.865 45.100 0.000 0.000 0.861 57 G HN 0.786 nan 8.290 nan 0.000 0.598 58 G N -2.037 106.763 108.800 0.001 0.000 2.706 58 G HA2 0.512 4.472 3.960 0.000 0.000 0.307 58 G HA3 0.512 4.472 3.960 0.000 0.000 0.307 58 G C -2.141 172.760 174.900 0.002 0.000 1.307 58 G CA -0.385 44.716 45.100 0.002 0.000 0.790 58 G HN 0.304 nan 8.290 nan 0.000 0.503 59 D N -0.054 120.347 120.400 0.002 0.000 2.457 59 D HA 0.512 5.152 4.640 0.000 0.000 0.240 59 D C -0.689 175.612 176.300 0.002 0.000 1.041 59 D CA -0.451 53.550 54.000 0.001 0.000 0.861 59 D CB 2.864 43.664 40.800 0.001 0.000 1.394 59 D HN 0.211 nan 8.370 nan 0.000 0.473 60 K N 1.413 121.815 120.400 0.002 0.000 2.098 60 K HA 0.328 4.648 4.320 0.000 0.000 0.258 60 K C -1.474 175.129 176.600 0.004 0.000 0.973 60 K CA -1.587 54.703 56.287 0.004 0.000 0.898 60 K CB 0.942 33.445 32.500 0.005 0.000 1.057 60 K HN 0.044 nan 8.250 nan 0.000 0.447 61 P HA -0.076 nan 4.420 nan 0.000 0.223 61 P C -0.679 176.625 177.300 0.007 0.000 1.144 61 P CA 0.902 64.006 63.100 0.007 0.000 0.783 61 P CB 0.359 32.064 31.700 0.008 0.000 0.771 62 T N 0.404 114.962 114.554 0.008 0.000 3.295 62 T HA 0.214 4.564 4.350 0.000 0.000 0.331 62 T C -0.563 174.138 174.700 0.001 0.000 1.142 62 T CA -0.879 61.225 62.100 0.007 0.000 1.078 62 T CB 2.072 70.951 68.868 0.018 0.000 1.150 62 T HN -0.181 nan 8.240 nan 0.000 0.465 63 K N 2.370 122.762 120.400 -0.012 0.000 2.118 63 K HA 0.485 4.805 4.320 0.000 0.000 0.264 63 K C 0.307 176.877 176.600 -0.051 0.000 1.000 63 K CA -0.607 55.664 56.287 -0.027 0.000 0.929 63 K CB 1.407 33.887 32.500 -0.034 0.000 1.021 63 K HN 0.480 nan 8.250 nan 0.000 0.463 64 K N 0.565 120.927 120.400 -0.063 0.000 2.098 64 K HA 0.174 4.494 4.320 0.000 0.000 0.244 64 K C -0.013 176.459 176.600 -0.212 0.000 1.014 64 K CA -0.338 55.880 56.287 -0.116 0.000 0.917 64 K CB 0.573 33.035 32.500 -0.064 0.000 1.072 64 K HN 0.345 nan 8.250 nan 0.000 0.477 65 T N 1.784 116.096 114.554 -0.404 0.000 2.738 65 T HA 0.002 4.352 4.350 0.000 0.000 0.293 65 T C -0.677 173.860 174.700 -0.271 0.000 0.913 65 T CA 0.075 61.879 62.100 -0.494 0.000 1.103 65 T CB -0.003 68.193 68.868 -1.120 0.000 0.880 65 T HN 0.350 nan 8.240 nan 0.000 0.526 66 D N 4.999 125.300 120.400 -0.164 0.000 2.443 66 D HA 0.455 5.095 4.640 0.000 0.000 0.221 66 D C -0.503 175.753 176.300 -0.072 0.000 1.097 66 D CA -0.278 53.672 54.000 -0.083 0.000 0.865 66 D CB 0.092 40.860 40.800 -0.054 0.000 1.034 66 D HN 0.378 nan 8.370 nan 0.000 0.511 67 L N 2.281 123.470 121.223 -0.056 0.000 2.303 67 L HA 0.598 4.938 4.340 0.000 0.000 0.256 67 L C -0.033 176.776 176.870 -0.100 0.000 1.034 67 L CA -1.097 53.675 54.840 -0.114 0.000 0.832 67 L CB 2.161 44.083 42.059 -0.228 0.000 1.403 67 L HN 0.047 nan 8.230 nan 0.000 0.419 68 K N 0.646 120.906 120.400 -0.233 0.000 2.397 68 K HA 0.471 4.791 4.320 0.000 0.000 0.253 68 K C -1.874 174.537 176.600 -0.316 0.000 0.932 68 K CA -0.579 55.619 56.287 -0.149 0.000 0.795 68 K CB 2.083 34.522 32.500 -0.101 0.000 1.159 68 K HN 0.291 nan 8.250 nan 0.000 0.424 69 Y N 2.231 122.410 120.300 -0.202 0.000 2.854 69 Y HA 0.270 4.820 4.550 0.000 0.000 0.330 69 Y C -0.000 175.887 175.900 -0.021 0.000 1.037 69 Y CA -0.812 57.181 58.100 -0.178 0.000 1.263 69 Y CB 0.655 38.837 38.460 -0.463 0.000 1.120 69 Y HN 0.191 nan 8.280 nan 0.000 0.532 70 R N 1.383 121.901 120.500 0.029 0.000 2.267 70 R HA 0.280 4.620 4.340 0.000 0.000 0.319 70 R C -0.260 175.928 176.300 -0.186 0.000 1.067 70 R CA -0.339 55.737 56.100 -0.040 0.000 0.936 70 R CB 0.788 31.040 30.300 -0.080 0.000 1.006 70 R HN 0.578 nan 8.270 nan 0.000 0.452 71 C N 2.173 121.280 119.300 -0.322 0.000 2.520 71 C HA 0.302 4.762 4.460 0.000 0.000 0.376 71 C C 2.132 176.949 174.990 -0.289 0.000 1.268 71 C CA -0.085 58.573 59.018 -0.601 0.000 2.414 71 C CB 0.616 28.000 27.740 -0.592 0.000 2.521 71 C HN 0.991 nan 8.230 nan 0.000 0.618 72 G N 0.644 109.297 108.800 -0.245 0.000 2.408 72 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 72 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 72 G C 1.440 176.281 174.900 -0.100 0.000 1.156 72 G CA 0.867 45.885 45.100 -0.136 0.000 0.793 72 G HN 0.888 nan 8.290 nan 0.000 0.535 73 E N -0.619 119.524 120.200 -0.096 0.000 2.008 73 E HA -0.111 4.239 4.350 0.000 0.000 0.191 73 E C 2.389 178.951 176.600 -0.065 0.000 0.986 73 E CA 1.098 57.459 56.400 -0.066 0.000 0.807 73 E CB -0.313 29.356 29.700 -0.052 0.000 0.766 73 E HN 0.278 nan 8.360 nan 0.000 0.450 74 C N -0.724 118.532 119.300 -0.073 0.000 2.475 74 C HA 0.223 4.683 4.460 0.000 0.000 0.279 74 C C 1.931 176.871 174.990 -0.083 0.000 1.322 74 C CA 1.297 60.274 59.018 -0.069 0.000 1.734 74 C CB -0.938 26.764 27.740 -0.064 0.000 2.005 74 C HN 0.822 nan 8.230 nan 0.000 0.495 75 G N 0.220 108.961 108.800 -0.100 0.000 2.176 75 G HA2 -0.180 3.780 3.960 0.000 0.000 0.232 75 G HA3 -0.180 3.780 3.960 0.000 0.000 0.232 75 G C 0.044 174.877 174.900 -0.111 0.000 0.986 75 G CA 0.170 45.211 45.100 -0.099 0.000 0.643 75 G HN 0.597 nan 8.290 nan 0.000 0.522 76 K N 0.689 121.002 120.400 -0.144 0.000 2.154 76 K HA 0.692 5.012 4.320 0.000 0.000 0.264 76 K C 0.468 177.008 176.600 -0.101 0.000 1.008 76 K CA 0.252 56.413 56.287 -0.211 0.000 0.937 76 K CB 1.424 33.635 32.500 -0.483 0.000 1.002 76 K HN 0.514 nan 8.250 nan 0.000 0.469 77 A N 2.012 124.802 122.820 -0.051 0.000 2.322 77 A HA 0.490 4.810 4.320 0.000 0.000 0.327 77 A C -1.121 176.647 177.584 0.306 0.000 1.134 77 A CA -0.695 51.404 52.037 0.104 0.000 0.831 77 A CB 0.814 19.832 19.000 0.031 0.000 1.288 77 A HN 0.948 nan 8.150 nan 0.000 0.472 78 H N 0.331 119.570 119.070 0.281 0.000 2.856 78 H HA 0.533 5.089 4.556 0.000 0.000 0.355 78 H C -2.034 173.458 175.328 0.272 0.000 1.079 78 H CA -0.828 55.389 56.048 0.282 0.000 1.240 78 H CB 0.611 30.519 29.762 0.244 0.000 1.701 78 H HN 0.485 nan 8.280 nan 0.000 0.527 79 L N 3.793 125.164 121.223 0.247 0.000 2.290 79 L HA 0.453 4.793 4.340 0.000 0.000 0.284 79 L C 0.631 177.633 176.870 0.219 0.000 1.078 79 L CA -0.345 54.614 54.840 0.198 0.000 0.815 79 L CB 0.789 42.932 42.059 0.140 0.000 1.162 79 L HN 0.493 nan 8.230 nan 0.000 0.435 80 R N 1.722 122.360 120.500 0.230 0.000 2.832 80 R HA 0.349 4.689 4.340 0.000 0.000 0.271 80 R C -0.489 175.908 176.300 0.163 0.000 0.996 80 R CA -0.985 55.217 56.100 0.169 0.000 0.977 80 R CB 1.910 32.232 30.300 0.037 0.000 1.168 80 R HN 0.541 nan 8.270 nan 0.000 0.482 81 E N 0.137 120.421 120.200 0.139 0.000 2.436 81 E HA 0.063 4.413 4.350 0.000 0.000 0.262 81 E C -0.353 176.337 176.600 0.150 0.000 1.063 81 E CA 0.138 56.615 56.400 0.129 0.000 0.944 81 E CB 0.727 30.501 29.700 0.123 0.000 0.950 81 E HN 0.684 nan 8.360 nan 0.000 0.444 82 G N 2.626 111.476 108.800 0.084 0.000 2.400 82 G HA2 0.443 4.403 3.960 0.000 0.000 0.333 82 G HA3 0.443 4.403 3.960 0.000 0.000 0.333 82 G C -1.556 173.400 174.900 0.094 0.000 1.143 82 G CA -0.826 44.264 45.100 -0.017 0.000 0.914 82 G HN 0.580 nan 8.290 nan 0.000 0.480 83 W N 0.815 122.140 121.300 0.041 0.000 2.627 83 W HA 0.682 5.342 4.660 -0.000 0.000 0.339 83 W C 0.030 176.558 176.519 0.015 0.000 1.058 83 W CA -1.772 55.587 57.345 0.023 0.000 1.223 83 W CB 1.120 30.590 29.460 0.017 0.000 1.389 83 W HN 0.354 nan 8.180 nan 0.000 0.541 84 R N 2.700 123.327 120.500 0.212 0.000 2.435 84 R HA 0.363 4.703 4.340 0.000 0.000 0.325 84 R C -0.351 176.045 176.300 0.160 0.000 1.149 84 R CA 0.176 56.344 56.100 0.113 0.000 0.995 84 R CB -0.284 30.070 30.300 0.091 0.000 1.008 84 R HN 0.556 nan 8.270 nan 0.000 0.470 85 A N 1.826 124.681 122.820 0.058 0.000 2.311 85 A HA 0.433 4.753 4.320 0.000 0.000 0.306 85 A C 1.180 178.771 177.584 0.011 0.000 1.189 85 A CA -0.639 51.448 52.037 0.084 0.000 0.791 85 A CB 1.535 20.584 19.000 0.081 0.000 1.172 85 A HN 0.751 nan 8.150 nan 0.000 0.481 86 G N 1.181 109.997 108.800 0.026 0.000 2.442 86 G HA2 -0.002 3.958 3.960 0.000 0.000 0.219 86 G HA3 -0.002 3.958 3.960 0.000 0.000 0.219 86 G C 0.834 175.730 174.900 -0.008 0.000 1.141 86 G CA 0.921 46.025 45.100 0.007 0.000 0.763 86 G HN 0.747 nan 8.290 nan 0.000 0.554 87 R N -1.402 119.092 120.500 -0.009 0.000 2.604 87 R HA 0.519 4.859 4.340 0.000 0.000 0.270 87 R C -2.290 173.980 176.300 -0.050 0.000 1.052 87 R CA -0.818 55.266 56.100 -0.027 0.000 0.902 87 R CB 1.522 31.812 30.300 -0.017 0.000 1.233 87 R HN 0.082 nan 8.270 nan 0.000 0.455 88 L N 3.213 124.377 121.223 -0.099 0.000 2.377 88 L HA 0.440 4.780 4.340 0.000 0.000 0.270 88 L C -1.204 175.484 176.870 -0.303 0.000 0.991 88 L CA -0.013 54.699 54.840 -0.213 0.000 0.851 88 L CB 1.663 43.555 42.059 -0.277 0.000 1.218 88 L HN 0.603 nan 8.230 nan 0.000 0.420 89 E N 4.505 124.547 120.200 -0.264 0.000 2.145 89 E HA 0.364 4.714 4.350 0.000 0.000 0.270 89 E C -1.209 175.255 176.600 -0.226 0.000 0.906 89 E CA -0.565 55.736 56.400 -0.166 0.000 0.761 89 E CB 1.324 30.998 29.700 -0.043 0.000 1.116 89 E HN 0.336 nan 8.360 nan 0.000 0.408 90 F N 1.643 121.609 119.950 0.028 0.000 2.399 90 F HA 0.131 4.658 4.527 0.000 0.000 0.342 90 F C 0.966 176.787 175.800 0.035 0.000 1.106 90 F CA -0.441 57.581 58.000 0.037 0.000 1.196 90 F CB 0.680 39.700 39.000 0.033 0.000 1.163 90 F HN 0.218 nan 8.300 nan 0.000 0.547 91 Q N 3.559 123.484 119.800 0.209 0.000 2.377 91 Q HA 0.266 4.606 4.340 0.000 0.000 0.249 91 Q C -0.383 175.701 176.000 0.139 0.000 1.005 91 Q CA -0.325 55.558 55.803 0.134 0.000 0.912 91 Q CB 0.828 29.622 28.738 0.094 0.000 1.223 91 Q HN 0.678 nan 8.270 nan 0.000 0.459 92 E N 0.000 120.266 120.200 0.110 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.450 56.400 0.083 0.000 0.976 92 E CB 0.000 29.744 29.700 0.073 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440