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 1jj2_1_2 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 0.000 176.282 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.307 55.300 0.011 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 Q N 1.359 121.145 119.800 -0.023 0.000 2.215 2 Q HA 0.834 5.174 4.340 0.000 0.000 0.256 2 Q C -1.385 174.590 176.000 -0.042 0.000 0.972 2 Q CA -0.516 55.260 55.803 -0.045 0.000 0.889 2 Q CB 2.538 31.266 28.738 -0.016 0.000 1.281 2 Q HN 0.866 nan 8.270 nan 0.000 0.456 3 M N 2.111 121.676 119.600 -0.058 0.000 2.325 3 M HA 0.330 4.810 4.480 0.000 0.000 0.285 3 M C -2.757 173.629 176.300 0.143 0.000 1.119 3 M CA -1.587 53.717 55.300 0.007 0.000 0.959 3 M CB 2.756 35.338 32.600 -0.030 0.000 1.737 3 M HN 0.202 nan 8.290 nan 0.000 0.486 4 P HA 0.092 nan 4.420 nan 0.000 0.268 4 P C -0.563 176.991 177.300 0.423 0.000 1.204 4 P CA 0.068 63.322 63.100 0.258 0.000 0.768 4 P CB 1.026 32.856 31.700 0.216 0.000 0.842 5 R N 3.789 124.493 120.500 0.340 0.000 2.092 5 R HA -0.034 4.306 4.340 0.000 0.000 0.231 5 R C 0.625 177.046 176.300 0.201 0.000 1.119 5 R CA 1.531 57.773 56.100 0.237 0.000 0.970 5 R CB 0.078 30.435 30.300 0.094 0.000 0.864 5 R HN 0.487 nan 8.270 nan 0.000 0.440 6 R N -0.964 119.680 120.500 0.239 0.000 2.744 6 R HA 0.433 4.773 4.340 0.000 0.000 0.279 6 R C -1.362 175.142 176.300 0.341 0.000 0.977 6 R CA -0.681 55.527 56.100 0.180 0.000 0.906 6 R CB 2.017 32.370 30.300 0.089 0.000 1.197 6 R HN 0.113 nan 8.270 nan 0.000 0.463 7 F N -1.623 118.419 119.950 0.154 0.000 2.744 7 F HA 0.404 4.931 4.527 0.000 0.000 0.311 7 F C -1.552 174.353 175.800 0.175 0.000 1.144 7 F CA -1.382 56.707 58.000 0.148 0.000 0.938 7 F CB 1.039 40.126 39.000 0.145 0.000 1.292 7 F HN 0.205 nan 8.300 nan 0.000 0.444 8 N N 1.477 120.384 118.700 0.345 0.000 2.514 8 N HA 0.549 5.289 4.740 0.000 0.000 0.277 8 N C -0.531 175.169 175.510 0.317 0.000 1.126 8 N CA 0.252 53.461 53.050 0.265 0.000 0.978 8 N CB 1.713 40.361 38.487 0.269 0.000 1.106 8 N HN 0.893 nan 8.380 nan 0.000 0.461 9 T N 0.365 114.969 114.554 0.084 0.000 2.686 9 T HA 0.113 4.463 4.350 0.000 0.000 0.308 9 T C -1.618 172.706 174.700 -0.627 0.000 1.667 9 T CA -0.653 61.327 62.100 -0.201 0.000 0.987 9 T CB 0.017 68.885 68.868 -0.001 0.000 1.652 9 T HN 0.312 nan 8.240 nan 0.000 0.496 10 Y N 1.683 121.407 120.300 -0.960 0.000 2.526 10 Y HA 0.445 4.995 4.550 -0.000 0.000 0.330 10 Y C 0.431 176.078 175.900 -0.422 0.000 1.156 10 Y CA -0.236 57.465 58.100 -0.664 0.000 1.419 10 Y CB 0.261 38.480 38.460 -0.401 0.000 1.250 10 Y HN 0.717 nan 8.280 nan 0.000 0.540 11 C N 10.642 129.484 119.300 -0.763 0.000 2.251 11 C HA 0.421 4.881 4.460 0.000 0.000 0.323 11 C C -1.168 173.242 174.990 -0.966 0.000 1.241 11 C CA -2.293 56.409 59.018 -0.527 0.000 1.601 11 C CB 0.175 27.826 27.740 -0.149 0.000 2.251 11 C HN 0.828 nan 8.230 nan 0.000 0.488 12 P HA -0.120 nan 4.420 nan 0.000 0.228 12 P C 0.838 177.842 177.300 -0.493 0.000 1.151 12 P CA 1.527 64.247 63.100 -0.633 0.000 0.770 12 P CB 0.026 31.414 31.700 -0.520 0.000 0.786 13 H N -1.183 117.771 119.070 -0.192 0.000 2.337 13 H HA 0.075 4.631 4.556 -0.000 0.000 0.311 13 H C 2.294 177.552 175.328 -0.115 0.000 1.054 13 H CA 0.583 56.568 56.048 -0.105 0.000 1.385 13 H CB -1.100 28.623 29.762 -0.064 0.000 1.437 13 H HN 0.148 nan 8.280 nan 0.000 0.553 14 C N 0.870 120.146 119.300 -0.040 0.000 2.422 14 C HA -0.084 4.376 4.460 0.000 0.000 0.279 14 C C 1.328 176.257 174.990 -0.102 0.000 1.305 14 C CA 0.873 59.852 59.018 -0.065 0.000 1.757 14 C CB -1.010 26.680 27.740 -0.084 0.000 1.962 14 C HN 0.710 nan 8.230 nan 0.000 0.499 15 N N 1.113 119.663 118.700 -0.249 0.000 2.815 15 N HA -0.157 4.583 4.740 0.000 0.000 0.248 15 N C -0.489 174.993 175.510 -0.048 0.000 1.110 15 N CA 1.492 54.428 53.050 -0.191 0.000 0.699 15 N CB -1.185 37.309 38.487 0.012 0.000 1.040 15 N HN 0.906 nan 8.380 nan 0.000 0.555 16 E N -1.448 118.637 120.200 -0.193 0.000 2.388 16 E HA 0.212 4.562 4.350 0.000 0.000 0.281 16 E C -1.324 175.329 176.600 0.088 0.000 1.046 16 E CA -0.813 55.650 56.400 0.105 0.000 0.825 16 E CB 0.417 30.172 29.700 0.092 0.000 1.243 16 E HN 0.153 nan 8.360 nan 0.000 0.438 17 H N 0.945 120.087 119.070 0.120 0.000 2.928 17 H HA 0.271 4.827 4.556 0.000 0.000 0.338 17 H C -0.403 174.978 175.328 0.088 0.000 1.047 17 H CA 0.983 57.108 56.048 0.127 0.000 1.435 17 H CB 0.763 30.612 29.762 0.144 0.000 1.428 17 H HN 0.388 nan 8.280 nan 0.000 0.590 18 Q N 0.834 120.732 119.800 0.163 0.000 2.575 18 Q HA 0.151 4.491 4.340 0.000 0.000 0.290 18 Q C -0.937 175.141 176.000 0.129 0.000 0.963 18 Q CA -0.920 54.942 55.803 0.098 0.000 0.783 18 Q CB 2.420 31.150 28.738 -0.014 0.000 1.467 18 Q HN 0.690 nan 8.270 nan 0.000 0.402 19 E N 1.140 121.365 120.200 0.043 0.000 2.366 19 E HA 0.063 4.413 4.350 0.000 0.000 0.266 19 E C -1.129 175.427 176.600 -0.074 0.000 1.015 19 E CA 0.289 56.706 56.400 0.028 0.000 0.906 19 E CB 0.454 30.161 29.700 0.012 0.000 0.979 19 E HN 0.371 nan 8.360 nan 0.000 0.443 20 H N 2.206 121.144 119.070 -0.221 0.000 2.616 20 H HA 0.316 4.872 4.556 0.000 0.000 0.353 20 H C -0.606 174.581 175.328 -0.235 0.000 1.170 20 H CA -0.680 55.232 56.048 -0.226 0.000 1.212 20 H CB 1.447 31.040 29.762 -0.282 0.000 1.653 20 H HN 0.455 nan 8.280 nan 0.000 0.537 21 E N 1.598 121.771 120.200 -0.045 0.000 2.187 21 E HA 0.394 4.744 4.350 0.000 0.000 0.268 21 E C -1.263 175.280 176.600 -0.096 0.000 0.896 21 E CA -0.787 55.571 56.400 -0.069 0.000 0.766 21 E CB 1.566 31.218 29.700 -0.081 0.000 1.142 21 E HN 0.293 nan 8.360 nan 0.000 0.408 22 V N 4.114 123.966 119.914 -0.104 0.000 2.427 22 V HA 0.383 4.503 4.120 0.000 0.000 0.286 22 V C -0.007 175.856 176.094 -0.385 0.000 1.034 22 V CA -0.370 61.817 62.300 -0.187 0.000 0.893 22 V CB 1.398 33.283 31.823 0.103 0.000 0.982 22 V HN 0.695 nan 8.190 nan 0.000 0.452 23 E N 3.598 123.595 120.200 -0.338 0.000 2.356 23 E HA 0.434 4.784 4.350 0.000 0.000 0.275 23 E C -1.176 175.326 176.600 -0.164 0.000 0.904 23 E CA -0.935 55.257 56.400 -0.346 0.000 0.757 23 E CB 2.104 31.660 29.700 -0.240 0.000 1.232 23 E HN 0.585 nan 8.360 nan 0.000 0.442 24 K N 1.841 122.195 120.400 -0.078 0.000 2.322 24 K HA 0.199 4.519 4.320 0.000 0.000 0.283 24 K C -0.454 176.127 176.600 -0.032 0.000 1.042 24 K CA -0.471 55.824 56.287 0.013 0.000 0.958 24 K CB 1.302 33.851 32.500 0.082 0.000 0.984 24 K HN 0.277 nan 8.250 nan 0.000 0.473 25 V N 5.059 124.956 119.914 -0.029 0.000 2.434 25 V HA -0.049 4.071 4.120 0.000 0.000 0.281 25 V C 0.722 176.806 176.094 -0.018 0.000 1.005 25 V CA 0.380 62.664 62.300 -0.025 0.000 1.089 25 V CB -0.432 31.382 31.823 -0.015 0.000 0.978 25 V HN 0.624 nan 8.190 nan 0.000 0.474 26 R N 3.483 123.971 120.500 -0.020 0.000 2.340 26 R HA 0.307 4.647 4.340 0.000 0.000 0.300 26 R C 0.408 176.702 176.300 -0.009 0.000 1.069 26 R CA -0.321 55.770 56.100 -0.015 0.000 0.984 26 R CB 0.758 31.046 30.300 -0.019 0.000 1.003 26 R HN 0.689 nan 8.270 nan 0.000 0.459 27 S N 1.047 116.744 115.700 -0.006 0.000 2.549 27 S HA 0.097 4.567 4.470 0.000 0.000 0.286 27 S C 0.511 175.110 174.600 -0.001 0.000 1.314 27 S CA -0.371 57.828 58.200 -0.001 0.000 1.062 27 S CB 1.077 64.276 63.200 -0.000 0.000 0.865 27 S HN 0.711 nan 8.310 nan 0.000 0.498 28 G N 1.666 110.467 108.800 0.003 0.000 2.420 28 G HA2 0.448 4.408 3.960 0.000 0.000 0.284 28 G HA3 0.448 4.408 3.960 0.000 0.000 0.284 28 G C -0.320 174.582 174.900 0.005 0.000 1.177 28 G CA -0.709 44.393 45.100 0.003 0.000 0.841 28 G HN 0.650 nan 8.290 nan 0.000 0.527 29 R N 0.723 121.225 120.500 0.003 0.000 2.441 29 R HA 0.180 4.520 4.340 0.000 0.000 0.284 29 R C 0.374 176.677 176.300 0.006 0.000 1.070 29 R CA -0.216 55.886 56.100 0.003 0.000 1.047 29 R CB 0.502 30.802 30.300 0.000 0.000 1.016 29 R HN 0.592 nan 8.270 nan 0.000 0.477 30 Q N 0.798 120.602 119.800 0.007 0.000 2.340 30 Q HA 0.057 4.397 4.340 0.000 0.000 0.249 30 Q C 0.882 176.885 176.000 0.005 0.000 0.957 30 Q CA 0.164 55.972 55.803 0.009 0.000 0.882 30 Q CB 1.536 30.280 28.738 0.010 0.000 1.235 30 Q HN 0.797 nan 8.270 nan 0.000 0.439 31 T N -2.465 112.093 114.554 0.007 0.000 3.051 31 T HA 0.161 4.511 4.350 0.000 0.000 0.255 31 T C 1.234 175.933 174.700 -0.002 0.000 1.085 31 T CA 0.414 62.516 62.100 0.004 0.000 1.109 31 T CB 0.079 68.952 68.868 0.008 0.000 0.921 31 T HN 0.940 nan 8.240 nan 0.000 0.488 32 G N 1.523 110.321 108.800 -0.003 0.000 2.147 32 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 32 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 32 G C 0.448 175.336 174.900 -0.019 0.000 1.005 32 G CA 0.505 45.595 45.100 -0.016 0.000 0.713 32 G HN 0.565 nan 8.290 nan 0.000 0.515 33 M N -1.189 118.410 119.600 -0.002 0.000 2.416 33 M HA 0.289 4.769 4.480 0.000 0.000 0.337 33 M C 0.782 177.099 176.300 0.027 0.000 1.074 33 M CA -0.251 55.051 55.300 0.003 0.000 0.968 33 M CB 0.622 33.227 32.600 0.008 0.000 1.472 33 M HN -0.003 nan 8.290 nan 0.000 0.539 34 K N -0.073 120.349 120.400 0.038 0.000 2.180 34 K HA 0.000 4.320 4.320 0.000 0.000 0.251 34 K C 0.360 177.026 176.600 0.111 0.000 1.014 34 K CA -0.069 56.273 56.287 0.092 0.000 0.913 34 K CB 0.343 32.903 32.500 0.100 0.000 1.008 34 K HN 0.198 nan 8.250 nan 0.000 0.490 35 W N 1.981 123.292 121.300 0.018 0.000 2.338 35 W HA -0.228 4.432 4.660 0.000 0.000 0.304 35 W C 1.454 177.993 176.519 0.035 0.000 1.212 35 W CA 1.297 58.655 57.345 0.022 0.000 1.264 35 W CB -0.254 29.223 29.460 0.028 0.000 1.142 35 W HN 0.602 nan 8.180 nan 0.000 0.512 36 I N 1.452 122.008 120.570 -0.024 0.000 2.264 36 I HA -0.311 3.859 4.170 0.000 0.000 0.248 36 I C 1.943 177.883 176.117 -0.295 0.000 1.111 36 I CA 2.141 63.285 61.300 -0.260 0.000 1.382 36 I CB -0.714 37.347 38.000 0.102 0.000 1.060 36 I HN -0.006 nan 8.210 nan 0.000 0.418 37 D N 0.258 120.550 120.400 -0.180 0.000 2.144 37 D HA -0.159 4.481 4.640 0.000 0.000 0.199 37 D C 2.257 178.388 176.300 -0.281 0.000 0.984 37 D CA 1.094 54.979 54.000 -0.191 0.000 0.834 37 D CB -0.216 40.525 40.800 -0.100 0.000 0.955 37 D HN 0.458 nan 8.370 nan 0.000 0.465 38 R N 0.564 120.888 120.500 -0.294 0.000 2.115 38 R HA -0.049 4.291 4.340 0.000 0.000 0.226 38 R C 2.294 178.355 176.300 -0.399 0.000 1.100 38 R CA 0.505 56.434 56.100 -0.284 0.000 0.980 38 R CB -0.208 29.972 30.300 -0.200 0.000 0.875 38 R HN 0.265 nan 8.270 nan 0.000 0.445 39 Q N 1.167 120.595 119.800 -0.620 0.000 2.172 39 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 39 Q C 2.182 177.805 176.000 -0.628 0.000 0.964 39 Q CA 1.064 56.515 55.803 -0.587 0.000 0.855 39 Q CB 0.128 28.360 28.738 -0.845 0.000 0.918 39 Q HN 0.210 nan 8.270 nan 0.000 0.444 40 R N 0.359 120.293 120.500 -0.943 0.000 2.073 40 R HA -0.159 4.181 4.340 0.000 0.000 0.234 40 R C 1.870 177.718 176.300 -0.754 0.000 1.134 40 R CA 1.850 57.033 56.100 -1.528 0.000 0.952 40 R CB -0.001 29.620 30.300 -1.131 0.000 0.850 40 R HN 0.321 nan 8.270 nan 0.000 0.433 41 E N -0.176 119.747 120.200 -0.462 0.000 2.031 41 E HA -0.208 4.142 4.350 0.000 0.000 0.193 41 E C 2.274 178.743 176.600 -0.219 0.000 0.994 41 E CA 1.005 57.238 56.400 -0.278 0.000 0.800 41 E CB -0.134 29.445 29.700 -0.202 0.000 0.752 41 E HN 0.276 nan 8.360 nan 0.000 0.447 42 R N 0.657 121.027 120.500 -0.215 0.000 2.080 42 R HA -0.128 4.212 4.340 0.000 0.000 0.236 42 R C 1.736 177.976 176.300 -0.101 0.000 1.137 42 R CA 1.618 57.637 56.100 -0.134 0.000 0.943 42 R CB -0.132 30.097 30.300 -0.118 0.000 0.846 42 R HN 0.102 nan 8.270 nan 0.000 0.431 43 N N -0.056 118.575 118.700 -0.116 0.000 2.515 43 N HA -0.011 4.729 4.740 0.000 0.000 0.185 43 N C -0.292 175.218 175.510 0.001 0.000 1.109 43 N CA 0.422 53.463 53.050 -0.015 0.000 0.903 43 N CB 0.363 38.916 38.487 0.110 0.000 0.969 43 N HN -0.034 nan 8.380 nan 0.000 0.450 44 S N -0.194 115.460 115.700 -0.078 0.000 2.499 44 S HA 0.625 5.095 4.470 0.000 0.000 0.275 44 S C 0.759 175.343 174.600 -0.027 0.000 1.257 44 S CA -0.482 57.695 58.200 -0.038 0.000 1.050 44 S CB 1.370 64.513 63.200 -0.095 0.000 0.937 44 S HN 0.410 nan 8.310 nan 0.000 0.490 45 G N 2.149 110.949 108.800 -0.001 0.000 3.100 45 G HA2 0.546 4.506 3.960 0.000 0.000 0.174 45 G HA3 0.546 4.506 3.960 0.000 0.000 0.174 45 G C -0.800 174.101 174.900 0.002 0.000 1.136 45 G CA -0.801 44.297 45.100 -0.004 0.000 0.881 45 G HN 0.600 nan 8.290 nan 0.000 0.616 46 I N 1.869 122.441 120.570 0.004 0.000 2.529 46 I HA 0.448 4.618 4.170 0.000 0.000 0.284 46 I C 1.160 177.283 176.117 0.010 0.000 1.082 46 I CA 1.225 62.528 61.300 0.005 0.000 1.406 46 I CB 0.581 38.583 38.000 0.003 0.000 1.405 46 I HN 1.152 nan 8.210 nan 0.000 0.548 47 G N 5.025 113.831 108.800 0.009 0.000 2.681 47 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 47 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 47 G C -0.333 174.577 174.900 0.017 0.000 1.353 47 G CA -0.436 44.671 45.100 0.012 0.000 0.872 47 G HN 0.848 nan 8.290 nan 0.000 0.557 48 N N 0.508 119.219 118.700 0.018 0.000 2.454 48 N HA 0.305 5.045 4.740 0.000 0.000 0.254 48 N C 0.357 175.889 175.510 0.037 0.000 1.228 48 N CA 0.581 53.645 53.050 0.024 0.000 0.900 48 N CB 0.450 38.947 38.487 0.016 0.000 1.089 48 N HN 0.427 nan 8.380 nan 0.000 0.449 49 D N 2.710 123.144 120.400 0.056 0.000 2.491 49 D HA 0.202 4.842 4.640 0.000 0.000 0.228 49 D C 1.304 177.662 176.300 0.097 0.000 1.183 49 D CA 0.444 54.505 54.000 0.101 0.000 0.827 49 D CB -0.468 40.422 40.800 0.150 0.000 0.989 49 D HN 0.764 nan 8.370 nan 0.000 0.494 50 G N 2.895 111.714 108.800 0.032 0.000 2.634 50 G HA2 -0.466 3.494 3.960 0.000 0.000 0.309 50 G HA3 -0.466 3.494 3.960 0.000 0.000 0.309 50 G C 1.242 176.092 174.900 -0.085 0.000 1.265 50 G CA 0.890 45.977 45.100 -0.022 0.000 0.998 50 G HN 0.431 nan 8.290 nan 0.000 0.551 51 K N -0.118 120.151 120.400 -0.220 0.000 2.160 51 K HA 0.024 4.344 4.320 0.000 0.000 0.206 51 K C 2.219 178.600 176.600 -0.364 0.000 1.047 51 K CA 2.395 58.475 56.287 -0.346 0.000 0.930 51 K CB -0.345 31.840 32.500 -0.524 0.000 0.720 51 K HN 0.442 nan 8.250 nan 0.000 0.450 52 F N 1.499 121.437 119.950 -0.020 0.000 2.802 52 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 52 F C 1.457 177.245 175.800 -0.020 0.000 1.168 52 F CA 0.032 58.016 58.000 -0.027 0.000 1.433 52 F CB 0.355 39.330 39.000 -0.043 0.000 1.115 52 F HN -0.005 nan 8.300 nan 0.000 0.582 53 S N -0.895 114.853 115.700 0.081 0.000 2.540 53 S HA 0.105 4.575 4.470 0.000 0.000 0.218 53 S C 0.718 175.332 174.600 0.025 0.000 0.977 53 S CA -0.243 57.989 58.200 0.054 0.000 0.918 53 S CB 0.010 63.232 63.200 0.037 0.000 0.806 53 S HN 0.163 nan 8.310 nan 0.000 0.496 54 K N 1.722 122.127 120.400 0.008 0.000 2.126 54 K HA 0.451 4.771 4.320 0.000 0.000 0.257 54 K C -0.222 176.384 176.600 0.011 0.000 1.007 54 K CA -0.363 55.922 56.287 -0.004 0.000 0.928 54 K CB 1.107 33.589 32.500 -0.029 0.000 1.013 54 K HN 0.096 nan 8.250 nan 0.000 0.473 55 V N -1.177 118.741 119.914 0.007 0.000 2.876 55 V HA 0.385 4.505 4.120 0.000 0.000 0.312 55 V C -2.502 173.596 176.094 0.007 0.000 1.085 55 V CA -2.390 59.917 62.300 0.011 0.000 0.945 55 V CB 0.892 32.720 31.823 0.010 0.000 1.017 55 V HN 0.648 nan 8.190 nan 0.000 0.428 56 P HA 0.007 nan 4.420 nan 0.000 0.240 56 P C 1.300 178.602 177.300 0.004 0.000 1.079 56 P CA 1.545 64.650 63.100 0.007 0.000 0.839 56 P CB -0.276 31.429 31.700 0.008 0.000 0.750 57 G N 2.539 111.341 108.800 0.003 0.000 2.875 57 G HA2 0.024 3.984 3.960 0.000 0.000 0.227 57 G HA3 0.024 3.984 3.960 0.000 0.000 0.227 57 G C 0.721 175.621 174.900 0.001 0.000 1.259 57 G CA 0.990 46.090 45.100 0.001 0.000 0.780 57 G HN 0.943 nan 8.290 nan 0.000 0.685 58 G N -2.381 106.420 108.800 0.001 0.000 2.399 58 G HA2 0.424 4.384 3.960 0.000 0.000 0.256 58 G HA3 0.424 4.384 3.960 0.000 0.000 0.256 58 G C -2.311 172.589 174.900 -0.000 0.000 1.236 58 G CA 0.208 45.308 45.100 0.000 0.000 0.914 58 G HN 0.417 nan 8.290 nan 0.000 0.482 59 D N 0.231 120.630 120.400 -0.001 0.000 2.879 59 D HA 0.532 5.173 4.640 0.000 0.000 0.236 59 D C -0.685 175.614 176.300 -0.002 0.000 1.171 59 D CA -0.501 53.497 54.000 -0.003 0.000 0.868 59 D CB 2.703 43.501 40.800 -0.004 0.000 1.598 59 D HN 0.363 nan 8.370 nan 0.000 0.497 60 K N 2.013 122.411 120.400 -0.003 0.000 2.185 60 K HA 0.305 4.625 4.320 0.000 0.000 0.271 60 K C -1.307 175.291 176.600 -0.004 0.000 1.013 60 K CA -1.353 54.932 56.287 -0.003 0.000 0.943 60 K CB 0.731 33.230 32.500 -0.003 0.000 0.998 60 K HN 0.056 nan 8.250 nan 0.000 0.468 61 P HA -0.103 nan 4.420 nan 0.000 0.217 61 P C -0.549 176.747 177.300 -0.006 0.000 1.148 61 P CA 1.158 64.257 63.100 -0.003 0.000 0.828 61 P CB 0.270 31.971 31.700 0.001 0.000 0.783 62 T N 0.627 115.177 114.554 -0.007 0.000 2.952 62 T HA 0.322 4.672 4.350 0.000 0.000 0.305 62 T C -0.335 174.352 174.700 -0.023 0.000 1.064 62 T CA -0.875 61.216 62.100 -0.015 0.000 1.008 62 T CB 2.388 71.252 68.868 -0.007 0.000 1.078 62 T HN -0.142 nan 8.240 nan 0.000 0.459 63 K N 2.010 122.386 120.400 -0.040 0.000 2.106 63 K HA 0.525 4.845 4.320 0.000 0.000 0.246 63 K C 0.014 176.563 176.600 -0.086 0.000 0.987 63 K CA -0.794 55.462 56.287 -0.051 0.000 0.904 63 K CB 1.626 34.094 32.500 -0.053 0.000 1.071 63 K HN 0.454 nan 8.250 nan 0.000 0.453 64 K N 0.647 120.993 120.400 -0.091 0.000 2.098 64 K HA 0.164 4.484 4.320 0.000 0.000 0.257 64 K C -0.039 176.417 176.600 -0.239 0.000 0.999 64 K CA -0.295 55.904 56.287 -0.148 0.000 0.924 64 K CB 0.621 33.074 32.500 -0.079 0.000 1.028 64 K HN 0.361 nan 8.250 nan 0.000 0.466 65 T N 1.744 116.030 114.554 -0.446 0.000 2.867 65 T HA -0.049 4.301 4.350 0.000 0.000 0.297 65 T C -0.419 174.116 174.700 -0.274 0.000 0.989 65 T CA 0.527 62.298 62.100 -0.549 0.000 1.159 65 T CB -0.006 68.119 68.868 -1.237 0.000 0.928 65 T HN 0.403 nan 8.240 nan 0.000 0.538 66 D N 4.687 124.978 120.400 -0.180 0.000 2.432 66 D HA 0.409 5.049 4.640 0.000 0.000 0.265 66 D C -0.630 175.633 176.300 -0.061 0.000 1.160 66 D CA -0.355 53.596 54.000 -0.082 0.000 0.911 66 D CB -0.086 40.678 40.800 -0.059 0.000 1.052 66 D HN 0.355 nan 8.370 nan 0.000 0.508 67 L N 1.355 122.550 121.223 -0.046 0.000 2.301 67 L HA 0.604 4.944 4.340 0.000 0.000 0.264 67 L C 0.271 177.073 176.870 -0.113 0.000 1.016 67 L CA -1.091 53.686 54.840 -0.104 0.000 0.821 67 L CB 2.152 44.080 42.059 -0.219 0.000 1.346 67 L HN -0.102 nan 8.230 nan 0.000 0.429 68 K N 0.906 121.170 120.400 -0.227 0.000 2.292 68 K HA 0.503 4.823 4.320 0.000 0.000 0.257 68 K C -1.832 174.576 176.600 -0.319 0.000 0.940 68 K CA -0.635 55.562 56.287 -0.150 0.000 0.811 68 K CB 1.904 34.354 32.500 -0.083 0.000 1.120 68 K HN 0.302 nan 8.250 nan 0.000 0.428 69 Y N 1.989 122.206 120.300 -0.138 0.000 2.356 69 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 69 Y C 0.113 176.053 175.900 0.067 0.000 0.958 69 Y CA -0.767 57.273 58.100 -0.100 0.000 1.196 69 Y CB 1.135 39.373 38.460 -0.369 0.000 1.137 69 Y HN 0.208 nan 8.280 nan 0.000 0.485 70 R N 2.051 122.639 120.500 0.146 0.000 2.255 70 R HA 0.362 4.702 4.340 0.000 0.000 0.326 70 R C -0.650 175.597 176.300 -0.089 0.000 0.986 70 R CA -0.650 55.492 56.100 0.070 0.000 0.847 70 R CB 1.280 31.570 30.300 -0.016 0.000 1.111 70 R HN 0.750 nan 8.270 nan 0.000 0.452 71 C N 2.873 122.044 119.300 -0.216 0.000 2.634 71 C HA 0.127 4.587 4.460 0.000 0.000 0.418 71 C C 1.969 176.780 174.990 -0.297 0.000 1.373 71 C CA -0.005 58.669 59.018 -0.573 0.000 1.756 71 C CB -0.313 27.213 27.740 -0.356 0.000 2.589 71 C HN 1.019 nan 8.230 nan 0.000 0.602 72 G N 2.755 111.379 108.800 -0.294 0.000 2.744 72 G HA2 -0.039 3.921 3.960 0.000 0.000 0.211 72 G HA3 -0.039 3.921 3.960 0.000 0.000 0.211 72 G C 1.316 176.149 174.900 -0.111 0.000 1.143 72 G CA 0.796 45.804 45.100 -0.153 0.000 0.788 72 G HN 0.914 nan 8.290 nan 0.000 0.534 73 E N -0.838 119.289 120.200 -0.121 0.000 2.391 73 E HA -0.017 4.333 4.350 0.000 0.000 0.206 73 E C 2.048 178.608 176.600 -0.066 0.000 0.851 73 E CA 0.618 56.971 56.400 -0.077 0.000 1.059 73 E CB 0.168 29.831 29.700 -0.062 0.000 1.065 73 E HN 0.361 nan 8.360 nan 0.000 0.512 74 C N -1.131 118.124 119.300 -0.076 0.000 2.926 74 C HA 0.593 5.053 4.460 0.000 0.000 0.272 74 C C 1.759 176.713 174.990 -0.059 0.000 1.249 74 C CA 0.472 59.457 59.018 -0.056 0.000 1.691 74 C CB -0.353 27.362 27.740 -0.041 0.000 1.983 74 C HN 0.539 nan 8.230 nan 0.000 0.615 75 G N 1.349 110.107 108.800 -0.069 0.000 2.196 75 G HA2 -0.274 3.686 3.960 0.000 0.000 0.268 75 G HA3 -0.274 3.686 3.960 0.000 0.000 0.268 75 G C -0.010 174.864 174.900 -0.044 0.000 0.975 75 G CA 0.723 45.788 45.100 -0.060 0.000 0.648 75 G HN 0.742 nan 8.290 nan 0.000 0.538 76 K N 0.783 121.163 120.400 -0.034 0.000 2.234 76 K HA 0.665 4.985 4.320 0.000 0.000 0.282 76 K C 0.564 177.249 176.600 0.142 0.000 1.039 76 K CA 0.152 56.422 56.287 -0.028 0.000 0.928 76 K CB 1.529 33.895 32.500 -0.223 0.000 1.039 76 K HN 0.413 nan 8.250 nan 0.000 0.470 77 A N 2.880 125.791 122.820 0.152 0.000 2.269 77 A HA 0.466 4.786 4.320 0.000 0.000 0.319 77 A C -0.641 177.191 177.584 0.413 0.000 1.110 77 A CA -0.535 51.651 52.037 0.248 0.000 0.847 77 A CB 0.518 19.590 19.000 0.120 0.000 1.161 77 A HN 0.945 nan 8.150 nan 0.000 0.497 78 H N -0.837 118.395 119.070 0.270 0.000 2.985 78 H HA 0.711 5.267 4.556 0.000 0.000 0.360 78 H C -1.961 173.508 175.328 0.235 0.000 1.221 78 H CA -1.029 55.148 56.048 0.214 0.000 1.121 78 H CB 0.687 30.490 29.762 0.068 0.000 1.854 78 H HN 0.502 nan 8.280 nan 0.000 0.551 79 L N 1.338 122.648 121.223 0.146 0.000 2.330 79 L HA 0.654 4.994 4.340 0.000 0.000 0.271 79 L C 0.323 177.265 176.870 0.120 0.000 1.013 79 L CA -0.880 54.035 54.840 0.125 0.000 0.816 79 L CB 1.837 43.971 42.059 0.125 0.000 1.287 79 L HN 0.515 nan 8.230 nan 0.000 0.435 80 R N 0.099 120.685 120.500 0.145 0.000 2.888 80 R HA 0.388 4.728 4.340 0.000 0.000 0.264 80 R C -0.993 175.403 176.300 0.160 0.000 1.045 80 R CA -1.041 55.123 56.100 0.107 0.000 0.962 80 R CB 1.967 32.246 30.300 -0.035 0.000 1.210 80 R HN 0.532 nan 8.270 nan 0.000 0.479 81 E N 0.161 120.450 120.200 0.147 0.000 2.415 81 E HA 0.094 4.444 4.350 0.000 0.000 0.262 81 E C -0.101 176.637 176.600 0.229 0.000 1.038 81 E CA 0.158 56.651 56.400 0.155 0.000 0.921 81 E CB 0.874 30.659 29.700 0.141 0.000 0.950 81 E HN 0.628 nan 8.360 nan 0.000 0.438 82 G N 2.074 110.968 108.800 0.157 0.000 2.521 82 G HA2 0.496 4.456 3.960 0.000 0.000 0.323 82 G HA3 0.496 4.456 3.960 0.000 0.000 0.323 82 G C -1.525 173.490 174.900 0.192 0.000 1.211 82 G CA -0.729 44.416 45.100 0.075 0.000 0.979 82 G HN 0.626 nan 8.290 nan 0.000 0.490 83 W N -0.627 120.695 121.300 0.037 0.000 3.033 83 W HA 0.706 5.366 4.660 0.000 0.000 0.336 83 W C -0.237 176.288 176.519 0.011 0.000 1.173 83 W CA -1.598 55.759 57.345 0.020 0.000 1.185 83 W CB 1.123 30.592 29.460 0.014 0.000 1.425 83 W HN 0.443 nan 8.180 nan 0.000 0.536 84 R N 2.198 122.766 120.500 0.113 0.000 2.484 84 R HA 0.445 4.785 4.340 0.000 0.000 0.293 84 R C -0.451 175.874 176.300 0.042 0.000 1.023 84 R CA 0.512 56.627 56.100 0.024 0.000 1.037 84 R CB 0.391 30.728 30.300 0.062 0.000 0.951 84 R HN 0.636 nan 8.270 nan 0.000 0.418 85 A N 1.876 124.653 122.820 -0.073 0.000 2.466 85 A HA 0.407 4.727 4.320 0.000 0.000 0.284 85 A C 0.800 178.352 177.584 -0.053 0.000 1.049 85 A CA -0.476 51.538 52.037 -0.038 0.000 0.760 85 A CB 1.603 20.527 19.000 -0.126 0.000 1.274 85 A HN 0.789 nan 8.150 nan 0.000 0.412 86 G N 0.925 109.715 108.800 -0.016 0.000 2.450 86 G HA2 0.074 4.034 3.960 0.000 0.000 0.220 86 G HA3 0.074 4.034 3.960 0.000 0.000 0.220 86 G C 0.790 175.668 174.900 -0.037 0.000 1.130 86 G CA 1.284 46.371 45.100 -0.022 0.000 0.760 86 G HN 0.850 nan 8.290 nan 0.000 0.557 87 R N -1.583 118.892 120.500 -0.042 0.000 2.643 87 R HA 0.551 4.891 4.340 0.000 0.000 0.269 87 R C -2.382 173.866 176.300 -0.086 0.000 1.037 87 R CA -0.841 55.225 56.100 -0.058 0.000 0.894 87 R CB 1.422 31.700 30.300 -0.038 0.000 1.238 87 R HN 0.074 nan 8.270 nan 0.000 0.459 88 L N 2.681 123.823 121.223 -0.136 0.000 2.406 88 L HA 0.479 4.819 4.340 0.000 0.000 0.270 88 L C -1.370 175.306 176.870 -0.323 0.000 0.982 88 L CA -0.026 54.671 54.840 -0.238 0.000 0.843 88 L CB 1.884 43.752 42.059 -0.318 0.000 1.225 88 L HN 0.657 nan 8.230 nan 0.000 0.412 89 E N 4.186 124.204 120.200 -0.303 0.000 2.199 89 E HA 0.456 4.806 4.350 0.000 0.000 0.269 89 E C -1.330 175.081 176.600 -0.315 0.000 0.899 89 E CA -0.578 55.684 56.400 -0.230 0.000 0.772 89 E CB 1.761 31.419 29.700 -0.070 0.000 1.155 89 E HN 0.342 nan 8.360 nan 0.000 0.408 90 F N 1.275 121.244 119.950 0.030 0.000 2.379 90 F HA 0.208 4.735 4.527 0.000 0.000 0.332 90 F C 0.774 176.599 175.800 0.041 0.000 1.096 90 F CA -0.567 57.459 58.000 0.043 0.000 1.105 90 F CB 0.883 39.906 39.000 0.038 0.000 1.189 90 F HN 0.195 nan 8.300 nan 0.000 0.515 91 Q N 3.000 122.937 119.800 0.229 0.000 2.398 91 Q HA 0.340 4.680 4.340 0.000 0.000 0.251 91 Q C -0.642 175.445 176.000 0.145 0.000 0.999 91 Q CA -0.399 55.490 55.803 0.144 0.000 0.874 91 Q CB 1.123 29.922 28.738 0.103 0.000 1.215 91 Q HN 0.687 nan 8.270 nan 0.000 0.470 92 E N 0.000 120.269 120.200 0.116 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.451 56.400 0.084 0.000 0.976 92 E CB 0.000 29.745 29.700 0.074 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440