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 2hj1_1_B DATA FIRST_RESID 10 DATA SEQUENCE LNQINIEIAY AFPERYYLKS FQVDEGITVQ TAITQSGILS QFPEIDLSTN DATA SEQUENCE KIGIFSRPIK LTDVLKEGDR IEIYRPLLAD 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.876 176.870 0.010 0.000 1.165 10 L CA 0.000 54.845 54.840 0.008 0.000 0.813 10 L CB 0.000 42.064 42.059 0.008 0.000 0.961 11 N N 3.636 122.342 118.700 0.010 0.000 2.458 11 N HA 0.101 4.842 4.740 0.002 0.000 0.258 11 N C -1.190 174.329 175.510 0.016 0.000 1.219 11 N CA -0.015 53.042 53.050 0.012 0.000 0.902 11 N CB 0.809 39.302 38.487 0.010 0.000 1.076 11 N HN 0.461 nan 8.380 nan 0.000 0.455 12 Q N 3.118 122.929 119.800 0.019 0.000 2.282 12 Q HA 0.471 4.812 4.340 0.002 0.000 0.260 12 Q C 0.039 176.056 176.000 0.028 0.000 0.964 12 Q CA -0.563 55.256 55.803 0.026 0.000 0.880 12 Q CB 1.983 30.738 28.738 0.028 0.000 1.286 12 Q HN 0.613 nan 8.270 nan 0.000 0.445 13 I N -1.158 119.433 120.570 0.035 0.000 3.002 13 I HA 0.572 4.743 4.170 0.002 0.000 0.310 13 I C -0.819 175.331 176.117 0.054 0.000 1.087 13 I CA -1.232 60.091 61.300 0.038 0.000 1.017 13 I CB 2.232 40.252 38.000 0.033 0.000 1.226 13 I HN 0.272 nan 8.210 nan 0.000 0.443 14 N N 2.700 121.432 118.700 0.054 0.000 2.372 14 N HA 0.706 5.447 4.740 0.002 0.000 0.291 14 N C -1.049 174.508 175.510 0.080 0.000 1.024 14 N CA -0.547 52.544 53.050 0.068 0.000 0.873 14 N CB 2.069 40.585 38.487 0.048 0.000 1.206 14 N HN 0.667 nan 8.380 nan 0.000 0.486 15 I N -2.389 118.251 120.570 0.116 0.000 3.042 15 I HA 0.642 4.813 4.170 0.002 0.000 0.310 15 I C -0.700 175.514 176.117 0.161 0.000 1.117 15 I CA -0.838 60.541 61.300 0.131 0.000 1.003 15 I CB 1.982 40.062 38.000 0.134 0.000 1.228 15 I HN 0.343 nan 8.210 nan 0.000 0.443 16 E N 3.053 123.348 120.200 0.158 0.000 2.277 16 E HA 0.739 5.090 4.350 0.002 0.000 0.266 16 E C -1.307 175.430 176.600 0.228 0.000 0.901 16 E CA -0.815 55.686 56.400 0.168 0.000 0.782 16 E CB 2.909 32.677 29.700 0.114 0.000 1.228 16 E HN 0.511 nan 8.360 nan 0.000 0.424 17 I N 1.394 122.144 120.570 0.300 0.000 2.498 17 I HA 0.580 4.751 4.170 0.002 0.000 0.290 17 I C -0.801 175.548 176.117 0.387 0.000 1.032 17 I CA -0.725 60.783 61.300 0.346 0.000 1.073 17 I CB 1.946 40.221 38.000 0.460 0.000 1.251 17 I HN 0.495 nan 8.210 nan 0.000 0.426 18 A N 5.545 128.542 122.820 0.294 0.000 2.386 18 A HA 0.838 5.159 4.320 0.002 0.000 0.311 18 A C -1.857 175.893 177.584 0.276 0.000 1.068 18 A CA -0.469 51.732 52.037 0.274 0.000 0.743 18 A CB 1.579 20.645 19.000 0.110 0.000 1.258 18 A HN 0.645 nan 8.150 nan 0.000 0.429 19 Y N 0.968 121.326 120.300 0.096 0.000 2.390 19 Y HA 0.530 5.080 4.550 0.001 0.000 0.324 19 Y C -0.564 175.309 175.900 -0.045 0.000 1.151 19 Y CA -0.419 57.643 58.100 -0.063 0.000 1.053 19 Y CB 1.568 39.878 38.460 -0.250 0.000 1.277 19 Y HN 1.024 nan 8.280 nan 0.000 0.432 20 A N 7.129 129.610 122.820 -0.565 0.000 2.736 20 A HA 0.375 4.696 4.320 0.002 0.000 0.335 20 A C -1.288 176.111 177.584 -0.307 0.000 1.446 20 A CA -0.409 51.428 52.037 -0.334 0.000 1.028 20 A CB -0.884 17.893 19.000 -0.371 0.000 1.154 20 A HN 0.708 nan 8.150 nan 0.000 0.507 21 F N 5.874 125.650 119.950 -0.289 0.000 2.462 21 F HA 0.328 4.856 4.527 0.001 0.000 0.360 21 F C -1.857 173.976 175.800 0.055 0.000 1.134 21 F CA -2.165 55.737 58.000 -0.163 0.000 1.148 21 F CB 0.931 39.967 39.000 0.060 0.000 1.147 21 F HN 0.348 nan 8.300 nan 0.000 0.550 22 P HA -0.035 nan 4.420 nan 0.000 0.267 22 P C -0.413 176.700 177.300 -0.312 0.000 1.205 22 P CA 0.462 63.461 63.100 -0.170 0.000 0.765 22 P CB 0.862 32.461 31.700 -0.168 0.000 0.828 23 E N -0.878 119.178 120.200 -0.241 0.000 3.547 23 E HA -0.264 4.087 4.350 0.002 0.000 0.300 23 E C 0.248 176.742 176.600 -0.177 0.000 0.857 23 E CA 0.879 57.121 56.400 -0.263 0.000 1.039 23 E CB -0.830 28.757 29.700 -0.189 0.000 1.524 23 E HN 0.396 nan 8.360 nan 0.000 0.457 24 R N 0.497 120.974 120.500 -0.039 0.000 2.912 24 R HA 0.193 4.534 4.340 0.002 0.000 0.278 24 R C -1.610 174.930 176.300 0.399 0.000 1.533 24 R CA -0.429 55.778 56.100 0.178 0.000 1.061 24 R CB 0.205 30.743 30.300 0.397 0.000 1.313 24 R HN -0.092 nan 8.270 nan 0.000 0.443 25 Y N 2.473 122.892 120.300 0.198 0.000 2.397 25 Y HA 0.136 4.687 4.550 0.001 0.000 0.335 25 Y C 0.029 176.094 175.900 0.275 0.000 1.213 25 Y CA -0.393 57.814 58.100 0.178 0.000 1.391 25 Y CB 0.344 38.853 38.460 0.081 0.000 1.293 25 Y HN 0.463 nan 8.280 nan 0.000 0.557 26 Y N 3.834 124.337 120.300 0.338 0.000 2.335 26 Y HA 0.543 5.094 4.550 0.002 0.000 0.339 26 Y C -1.564 174.458 175.900 0.204 0.000 0.987 26 Y CA -0.814 57.469 58.100 0.304 0.000 1.140 26 Y CB 0.453 39.151 38.460 0.396 0.000 1.173 26 Y HN 0.363 nan 8.280 nan 0.000 0.486 27 L N 7.483 128.660 121.223 -0.078 0.000 2.568 27 L HA 0.451 4.792 4.340 0.002 0.000 0.262 27 L C -1.146 175.586 176.870 -0.229 0.000 0.980 27 L CA -1.007 53.808 54.840 -0.042 0.000 0.882 27 L CB 1.484 43.556 42.059 0.022 0.000 1.198 27 L HN 0.660 nan 8.230 nan 0.000 0.425 28 K N 1.140 121.401 120.400 -0.232 0.000 2.464 28 K HA 0.631 4.952 4.320 0.002 0.000 0.253 28 K C -0.758 175.645 176.600 -0.328 0.000 0.933 28 K CA -0.639 55.416 56.287 -0.387 0.000 0.801 28 K CB 3.438 35.586 32.500 -0.587 0.000 1.271 28 K HN 0.388 nan 8.250 nan 0.000 0.430 29 S N 2.229 117.661 115.700 -0.447 0.000 2.509 29 S HA 0.744 5.215 4.470 0.002 0.000 0.297 29 S C -1.242 173.010 174.600 -0.579 0.000 1.118 29 S CA -0.561 57.457 58.200 -0.303 0.000 1.074 29 S CB 0.276 63.390 63.200 -0.144 0.000 1.038 29 S HN 0.390 nan 8.310 nan 0.000 0.498 30 F N 1.827 121.801 119.950 0.040 0.000 2.576 30 F HA 0.454 4.982 4.527 0.002 0.000 0.313 30 F C 0.193 176.012 175.800 0.031 0.000 1.078 30 F CA -0.763 57.259 58.000 0.037 0.000 0.921 30 F CB 2.008 41.036 39.000 0.048 0.000 1.232 30 F HN 0.510 nan 8.300 nan 0.000 0.459 31 Q N 2.920 122.848 119.800 0.213 0.000 2.274 31 Q HA 0.655 4.996 4.340 0.002 0.000 0.256 31 Q C -1.240 174.839 176.000 0.133 0.000 0.927 31 Q CA -0.567 55.316 55.803 0.134 0.000 0.939 31 Q CB 1.478 30.269 28.738 0.087 0.000 1.201 31 Q HN 0.690 nan 8.270 nan 0.000 0.426 32 V N 0.392 120.363 119.914 0.096 0.000 3.130 32 V HA 0.462 4.583 4.120 0.002 0.000 0.310 32 V C -0.961 175.158 176.094 0.042 0.000 1.158 32 V CA -1.223 61.116 62.300 0.065 0.000 1.029 32 V CB 2.072 33.932 31.823 0.061 0.000 1.057 32 V HN 0.689 nan 8.190 nan 0.000 0.436 33 D N 2.336 122.752 120.400 0.026 0.000 2.401 33 D HA 0.128 4.769 4.640 0.002 0.000 0.254 33 D C 0.305 176.616 176.300 0.018 0.000 1.192 33 D CA 0.522 54.534 54.000 0.019 0.000 0.885 33 D CB 0.971 41.778 40.800 0.011 0.000 1.147 33 D HN 0.894 nan 8.370 nan 0.000 0.478 34 E N 0.823 121.033 120.200 0.018 0.000 2.568 34 E HA 0.081 4.432 4.350 0.002 0.000 0.262 34 E C 1.034 177.640 176.600 0.010 0.000 0.961 34 E CA 0.668 57.077 56.400 0.015 0.000 0.945 34 E CB 0.196 29.904 29.700 0.013 0.000 0.924 34 E HN 0.678 nan 8.360 nan 0.000 0.467 35 G N 4.111 112.916 108.800 0.009 0.000 2.259 35 G HA2 -0.282 3.679 3.960 0.002 0.000 0.217 35 G HA3 -0.282 3.679 3.960 0.002 0.000 0.217 35 G C 0.408 175.310 174.900 0.003 0.000 1.001 35 G CA -0.050 45.053 45.100 0.005 0.000 0.627 35 G HN 0.677 nan 8.290 nan 0.000 0.501 36 I N 3.203 123.776 120.570 0.005 0.000 2.815 36 I HA 0.385 4.556 4.170 0.002 0.000 0.291 36 I C 1.348 177.466 176.117 0.002 0.000 1.209 36 I CA 0.908 62.209 61.300 0.001 0.000 1.431 36 I CB 0.768 38.768 38.000 0.001 0.000 1.351 36 I HN 0.450 nan 8.210 nan 0.000 0.585 37 T N 3.347 117.899 114.554 -0.003 0.000 2.912 37 T HA 0.275 4.626 4.350 0.002 0.000 0.280 37 T C 1.281 175.981 174.700 -0.001 0.000 0.989 37 T CA -0.795 61.304 62.100 -0.001 0.000 0.995 37 T CB 1.617 70.482 68.868 -0.005 0.000 1.077 37 T HN 0.423 nan 8.240 nan 0.000 0.531 38 V N 1.132 121.048 119.914 0.004 0.000 2.250 38 V HA -0.266 3.855 4.120 0.002 0.000 0.250 38 V C 3.012 179.101 176.094 -0.008 0.000 1.060 38 V CA 2.495 64.799 62.300 0.006 0.000 1.030 38 V CB -1.064 30.765 31.823 0.009 0.000 0.643 38 V HN 1.028 nan 8.190 nan 0.000 0.445 39 Q N -0.576 119.216 119.800 -0.013 0.000 2.084 39 Q HA -0.205 4.136 4.340 0.002 0.000 0.202 39 Q C 2.226 178.206 176.000 -0.033 0.000 0.978 39 Q CA 2.220 58.008 55.803 -0.024 0.000 0.844 39 Q CB -0.164 28.561 28.738 -0.021 0.000 0.898 39 Q HN 0.718 nan 8.270 nan 0.000 0.426 40 T N 0.657 115.193 114.554 -0.030 0.000 2.777 40 T HA -0.091 4.260 4.350 0.002 0.000 0.266 40 T C 1.824 176.488 174.700 -0.060 0.000 1.040 40 T CA 1.158 63.234 62.100 -0.041 0.000 1.141 40 T CB -0.390 68.459 68.868 -0.031 0.000 0.868 40 T HN 0.463 nan 8.240 nan 0.000 0.444 41 A N 1.386 124.175 122.820 -0.052 0.000 1.883 41 A HA -0.064 4.257 4.320 0.002 0.000 0.217 41 A C 2.299 179.820 177.584 -0.106 0.000 1.186 41 A CA 1.377 53.366 52.037 -0.079 0.000 0.624 41 A CB -0.855 18.131 19.000 -0.022 0.000 0.822 41 A HN 0.519 nan 8.150 nan 0.000 0.444 42 I N 0.163 120.694 120.570 -0.066 0.000 2.142 42 I HA -0.254 3.916 4.170 0.002 0.000 0.240 42 I C 2.881 178.938 176.117 -0.099 0.000 1.078 42 I CA 1.964 63.218 61.300 -0.076 0.000 1.343 42 I CB -0.788 37.175 38.000 -0.062 0.000 1.046 42 I HN 0.551 nan 8.210 nan 0.000 0.405 43 T N -1.819 112.685 114.554 -0.084 0.000 2.867 43 T HA -0.151 4.199 4.350 0.002 0.000 0.268 43 T C 1.752 176.396 174.700 -0.093 0.000 1.057 43 T CA 0.828 62.879 62.100 -0.081 0.000 1.136 43 T CB -0.202 68.630 68.868 -0.061 0.000 0.874 43 T HN 0.236 nan 8.240 nan 0.000 0.466 44 Q N 1.366 121.096 119.800 -0.115 0.000 2.432 44 Q HA 0.104 4.445 4.340 0.002 0.000 0.205 44 Q C 2.667 178.544 176.000 -0.205 0.000 0.945 44 Q CA 1.112 56.834 55.803 -0.136 0.000 0.924 44 Q CB -0.136 28.523 28.738 -0.131 0.000 1.016 44 Q HN 0.834 nan 8.270 nan 0.000 0.503 45 S N -0.951 114.593 115.700 -0.260 0.000 2.406 45 S HA 0.030 4.501 4.470 0.002 0.000 0.228 45 S C 1.614 176.163 174.600 -0.085 0.000 1.020 45 S CA 1.161 59.152 58.200 -0.348 0.000 0.965 45 S CB 0.007 63.022 63.200 -0.309 0.000 0.798 45 S HN 0.436 nan 8.310 nan 0.000 0.488 46 G N 0.988 109.753 108.800 -0.059 0.000 2.194 46 G HA2 -0.252 3.709 3.960 0.002 0.000 0.236 46 G HA3 -0.252 3.709 3.960 0.002 0.000 0.236 46 G C 0.583 175.470 174.900 -0.022 0.000 0.987 46 G CA 0.203 45.294 45.100 -0.015 0.000 0.635 46 G HN 0.563 nan 8.290 nan 0.000 0.520 47 I N 0.846 121.385 120.570 -0.051 0.000 2.335 47 I HA -0.098 4.073 4.170 0.002 0.000 0.251 47 I C 2.544 178.581 176.117 -0.134 0.000 1.129 47 I CA 1.707 62.899 61.300 -0.180 0.000 1.402 47 I CB -0.061 37.657 38.000 -0.470 0.000 1.069 47 I HN 0.381 nan 8.210 nan 0.000 0.424 48 L N -0.311 120.837 121.223 -0.126 0.000 2.217 48 L HA -0.130 4.211 4.340 0.002 0.000 0.211 48 L C 2.498 179.312 176.870 -0.092 0.000 1.107 48 L CA 0.795 55.570 54.840 -0.109 0.000 0.783 48 L CB -0.561 41.440 42.059 -0.097 0.000 0.919 48 L HN 0.146 nan 8.230 nan 0.000 0.442 49 S N -0.565 115.078 115.700 -0.096 0.000 2.387 49 S HA -0.215 4.256 4.470 0.002 0.000 0.226 49 S C 1.930 176.428 174.600 -0.170 0.000 1.026 49 S CA 1.041 59.179 58.200 -0.102 0.000 0.972 49 S CB -0.134 63.019 63.200 -0.078 0.000 0.814 49 S HN 0.436 nan 8.310 nan 0.000 0.477 50 Q N -0.197 119.452 119.800 -0.251 0.000 2.119 50 Q HA -0.006 4.335 4.340 0.002 0.000 0.201 50 Q C -0.612 174.922 176.000 -0.777 0.000 0.972 50 Q CA 1.017 56.502 55.803 -0.531 0.000 0.847 50 Q CB 0.125 28.485 28.738 -0.629 0.000 0.903 50 Q HN 0.481 nan 8.270 nan 0.000 0.433 51 F N 0.732 120.567 119.950 -0.191 0.000 2.453 51 F HA 0.335 4.862 4.527 0.001 0.000 0.358 51 F C -1.870 173.841 175.800 -0.148 0.000 1.129 51 F CA -2.334 55.558 58.000 -0.181 0.000 1.200 51 F CB 1.631 40.489 39.000 -0.237 0.000 1.431 51 F HN 0.060 nan 8.300 nan 0.000 0.503 52 P HA -0.155 nan 4.420 nan 0.000 0.234 52 P C 1.049 178.367 177.300 0.029 0.000 1.167 52 P CA 1.016 64.117 63.100 0.001 0.000 0.763 52 P CB 0.209 31.901 31.700 -0.013 0.000 0.835 53 E N 0.386 120.635 120.200 0.081 0.000 2.418 53 E HA -0.072 4.279 4.350 0.002 0.000 0.197 53 E C 0.759 177.390 176.600 0.051 0.000 1.026 53 E CA 0.142 56.596 56.400 0.089 0.000 0.862 53 E CB -0.692 29.104 29.700 0.159 0.000 0.799 53 E HN 0.318 nan 8.360 nan 0.000 0.518 54 I N 2.729 123.289 120.570 -0.018 0.000 2.533 54 I HA -0.014 4.157 4.170 0.002 0.000 0.284 54 I C 0.071 176.154 176.117 -0.057 0.000 1.109 54 I CA 0.149 61.389 61.300 -0.099 0.000 1.412 54 I CB 0.376 38.205 38.000 -0.286 0.000 1.396 54 I HN -0.106 nan 8.210 nan 0.000 0.543 55 D N 7.252 127.632 120.400 -0.033 0.000 2.454 55 D HA 0.228 4.869 4.640 0.002 0.000 0.247 55 D C 0.713 176.997 176.300 -0.027 0.000 1.129 55 D CA -0.396 53.590 54.000 -0.023 0.000 0.877 55 D CB 1.253 42.051 40.800 -0.004 0.000 1.082 55 D HN 0.408 nan 8.370 nan 0.000 0.537 56 L N 2.340 123.541 121.223 -0.037 0.000 2.353 56 L HA -0.147 4.194 4.340 0.002 0.000 0.220 56 L C 2.274 179.133 176.870 -0.019 0.000 1.133 56 L CA 1.002 55.823 54.840 -0.033 0.000 0.798 56 L CB -0.359 41.677 42.059 -0.039 0.000 0.922 56 L HN 0.373 nan 8.230 nan 0.000 0.445 57 S N -1.451 114.240 115.700 -0.014 0.000 2.406 57 S HA -0.133 4.338 4.470 0.002 0.000 0.228 57 S C 1.773 176.371 174.600 -0.004 0.000 1.020 57 S CA 1.333 59.528 58.200 -0.008 0.000 0.965 57 S CB -0.327 62.869 63.200 -0.007 0.000 0.798 57 S HN 0.573 nan 8.310 nan 0.000 0.488 58 T N -2.272 112.281 114.554 -0.002 0.000 2.966 58 T HA 0.272 4.623 4.350 0.002 0.000 0.254 58 T C 0.366 175.071 174.700 0.008 0.000 0.961 58 T CA -0.516 61.587 62.100 0.004 0.000 0.915 58 T CB -0.777 68.095 68.868 0.006 0.000 1.186 58 T HN 0.280 nan 8.240 nan 0.000 0.505 59 N N 2.207 120.911 118.700 0.007 0.000 2.356 59 N HA 0.084 4.825 4.740 0.002 0.000 0.252 59 N C -0.584 174.937 175.510 0.018 0.000 1.241 59 N CA 0.395 53.455 53.050 0.018 0.000 0.861 59 N CB 0.587 39.083 38.487 0.014 0.000 1.075 59 N HN 0.356 nan 8.380 nan 0.000 0.461 60 K N 2.353 122.769 120.400 0.026 0.000 2.298 60 K HA 0.375 4.696 4.320 0.002 0.000 0.280 60 K C -0.370 176.248 176.600 0.030 0.000 1.032 60 K CA 0.244 56.544 56.287 0.023 0.000 0.958 60 K CB 0.777 33.288 32.500 0.019 0.000 0.978 60 K HN 0.401 nan 8.250 nan 0.000 0.472 61 I N 1.921 122.506 120.570 0.026 0.000 2.534 61 I HA 0.353 4.524 4.170 0.002 0.000 0.288 61 I C 0.205 176.343 176.117 0.034 0.000 1.077 61 I CA -0.797 60.522 61.300 0.032 0.000 1.051 61 I CB 2.201 40.216 38.000 0.024 0.000 1.234 61 I HN 0.680 nan 8.210 nan 0.000 0.425 62 G N 5.973 114.799 108.800 0.044 0.000 2.667 62 G HA2 0.882 4.843 3.960 0.002 0.000 0.310 62 G HA3 0.882 4.843 3.960 0.002 0.000 0.310 62 G C -1.073 173.870 174.900 0.071 0.000 1.259 62 G CA -0.606 44.526 45.100 0.053 0.000 1.019 62 G HN 0.457 nan 8.290 nan 0.000 0.496 63 I N -0.080 120.540 120.570 0.083 0.000 2.499 63 I HA 0.276 4.447 4.170 0.002 0.000 0.288 63 I C -1.471 174.734 176.117 0.147 0.000 1.048 63 I CA -0.557 60.803 61.300 0.099 0.000 1.062 63 I CB 2.526 40.561 38.000 0.057 0.000 1.238 63 I HN 0.368 nan 8.210 nan 0.000 0.426 64 F N 5.813 125.779 119.950 0.026 0.000 2.405 64 F HA 0.456 4.984 4.527 0.001 0.000 0.355 64 F C 0.013 175.837 175.800 0.040 0.000 1.121 64 F CA -0.099 57.918 58.000 0.029 0.000 1.112 64 F CB 1.089 40.102 39.000 0.022 0.000 1.126 64 F HN 0.275 nan 8.300 nan 0.000 0.481 65 S N 7.105 122.466 115.700 -0.565 0.000 2.451 65 S HA 0.725 5.196 4.470 0.002 0.000 0.301 65 S C -0.724 173.529 174.600 -0.579 0.000 1.116 65 S CA -0.692 57.271 58.200 -0.394 0.000 1.093 65 S CB 1.372 64.435 63.200 -0.228 0.000 1.017 65 S HN 0.737 nan 8.310 nan 0.000 0.482 66 R N 2.403 122.723 120.500 -0.299 0.000 2.736 66 R HA 0.307 4.648 4.340 0.002 0.000 0.250 66 R C -2.898 173.371 176.300 -0.053 0.000 1.098 66 R CA -0.979 55.013 56.100 -0.179 0.000 0.978 66 R CB 0.886 31.133 30.300 -0.089 0.000 1.263 66 R HN 0.507 nan 8.270 nan 0.000 0.460 67 P HA 0.410 nan 4.420 nan 0.000 0.276 67 P C -0.538 176.720 177.300 -0.070 0.000 1.261 67 P CA -0.449 62.618 63.100 -0.056 0.000 0.800 67 P CB 0.710 32.389 31.700 -0.035 0.000 1.066 68 I N -3.227 117.301 120.570 -0.070 0.000 3.108 68 I HA 0.568 4.739 4.170 0.002 0.000 0.312 68 I C -0.479 175.613 176.117 -0.043 0.000 1.095 68 I CA -1.398 59.864 61.300 -0.064 0.000 1.000 68 I CB 1.960 39.911 38.000 -0.080 0.000 1.229 68 I HN 0.055 nan 8.210 nan 0.000 0.454 69 K N 2.178 122.557 120.400 -0.035 0.000 2.172 69 K HA 0.437 4.758 4.320 0.002 0.000 0.276 69 K C 0.302 176.888 176.600 -0.024 0.000 1.013 69 K CA -0.588 55.684 56.287 -0.026 0.000 0.913 69 K CB 1.963 34.451 32.500 -0.020 0.000 1.055 69 K HN 0.608 nan 8.250 nan 0.000 0.461 70 L N 1.722 122.933 121.223 -0.020 0.000 2.549 70 L HA -0.120 4.221 4.340 0.002 0.000 0.229 70 L C 1.929 178.792 176.870 -0.012 0.000 1.158 70 L CA 1.014 55.845 54.840 -0.016 0.000 0.842 70 L CB -0.802 41.249 42.059 -0.013 0.000 0.952 70 L HN 0.798 nan 8.230 nan 0.000 0.452 71 T N -5.375 109.172 114.554 -0.013 0.000 3.100 71 T HA 0.027 4.378 4.350 0.002 0.000 0.253 71 T C 0.607 175.300 174.700 -0.011 0.000 1.118 71 T CA -0.419 61.675 62.100 -0.010 0.000 1.058 71 T CB -0.290 68.572 68.868 -0.009 0.000 0.953 71 T HN 0.042 nan 8.240 nan 0.000 0.515 72 D N 1.960 122.352 120.400 -0.014 0.000 2.472 72 D HA 0.202 4.843 4.640 0.002 0.000 0.237 72 D C -0.085 176.208 176.300 -0.011 0.000 1.141 72 D CA -0.088 53.903 54.000 -0.015 0.000 0.875 72 D CB 0.995 41.781 40.800 -0.023 0.000 1.192 72 D HN 0.066 nan 8.370 nan 0.000 0.450 73 V N 3.429 123.337 119.914 -0.009 0.000 2.530 73 V HA 0.131 4.252 4.120 0.002 0.000 0.282 73 V C 0.737 176.828 176.094 -0.005 0.000 1.048 73 V CA -0.542 61.755 62.300 -0.006 0.000 0.997 73 V CB 0.819 32.639 31.823 -0.004 0.000 0.987 73 V HN 0.314 nan 8.190 nan 0.000 0.477 74 L N 5.192 126.413 121.223 -0.002 0.000 2.453 74 L HA 0.431 4.772 4.340 0.002 0.000 0.261 74 L C 0.292 177.163 176.870 0.002 0.000 1.179 74 L CA -0.053 54.787 54.840 0.000 0.000 0.813 74 L CB 0.587 42.649 42.059 0.004 0.000 1.110 74 L HN 0.585 nan 8.230 nan 0.000 0.466 75 K N 0.363 120.765 120.400 0.004 0.000 2.350 75 K HA 0.302 4.623 4.320 0.002 0.000 0.241 75 K C -0.929 175.676 176.600 0.008 0.000 0.994 75 K CA -1.041 55.249 56.287 0.005 0.000 0.839 75 K CB 1.606 34.108 32.500 0.004 0.000 1.244 75 K HN 0.353 nan 8.250 nan 0.000 0.443 76 E N 0.436 120.640 120.200 0.008 0.000 2.652 76 E HA -0.036 4.314 4.350 0.002 0.000 0.255 76 E C 0.695 177.302 176.600 0.012 0.000 0.952 76 E CA 1.987 58.392 56.400 0.009 0.000 0.947 76 E CB -0.194 29.510 29.700 0.007 0.000 0.912 76 E HN 0.682 nan 8.360 nan 0.000 0.489 77 G N 3.861 112.669 108.800 0.013 0.000 2.179 77 G HA2 -0.274 3.686 3.960 0.002 0.000 0.260 77 G HA3 -0.274 3.686 3.960 0.002 0.000 0.260 77 G C -0.152 174.762 174.900 0.023 0.000 0.977 77 G CA 0.091 45.201 45.100 0.017 0.000 0.641 77 G HN 0.649 nan 8.290 nan 0.000 0.533 78 D N 0.257 120.671 120.400 0.023 0.000 2.443 78 D HA 0.405 5.045 4.640 0.002 0.000 0.239 78 D C 0.771 177.094 176.300 0.038 0.000 1.136 78 D CA 0.284 54.302 54.000 0.030 0.000 0.879 78 D CB 0.651 41.464 40.800 0.020 0.000 1.195 78 D HN 0.471 nan 8.370 nan 0.000 0.443 79 R N 2.653 123.188 120.500 0.058 0.000 2.437 79 R HA 0.435 4.776 4.340 0.002 0.000 0.310 79 R C -0.688 175.669 176.300 0.096 0.000 0.955 79 R CA -0.683 55.459 56.100 0.070 0.000 0.851 79 R CB 0.723 31.067 30.300 0.074 0.000 1.161 79 R HN 0.390 nan 8.270 nan 0.000 0.446 80 I N 4.146 124.766 120.570 0.083 0.000 2.325 80 I HA 0.166 4.337 4.170 0.002 0.000 0.291 80 I C 0.153 176.355 176.117 0.142 0.000 1.019 80 I CA -0.140 61.218 61.300 0.097 0.000 1.302 80 I CB 1.263 39.300 38.000 0.062 0.000 1.401 80 I HN 0.383 nan 8.210 nan 0.000 0.485 81 E N 7.660 128.000 120.200 0.233 0.000 2.151 81 E HA 0.528 4.878 4.350 0.002 0.000 0.275 81 E C -0.728 176.085 176.600 0.354 0.000 0.936 81 E CA -0.572 55.999 56.400 0.285 0.000 0.777 81 E CB 2.701 32.615 29.700 0.355 0.000 1.108 81 E HN 0.465 nan 8.360 nan 0.000 0.401 82 I N 4.055 124.793 120.570 0.281 0.000 2.404 82 I HA 0.373 4.544 4.170 0.002 0.000 0.293 82 I C -0.681 175.629 176.117 0.321 0.000 0.992 82 I CA -0.884 60.548 61.300 0.219 0.000 1.149 82 I CB 0.736 38.796 38.000 0.100 0.000 1.315 82 I HN 0.445 nan 8.210 nan 0.000 0.446 83 Y N 3.756 124.084 120.300 0.047 0.000 2.744 83 Y HA 0.659 5.211 4.550 0.002 0.000 0.330 83 Y C -1.252 174.665 175.900 0.028 0.000 1.263 83 Y CA -1.737 56.382 58.100 0.032 0.000 1.065 83 Y CB 0.911 39.387 38.460 0.027 0.000 1.306 83 Y HN 0.283 nan 8.280 nan 0.000 0.459 84 R N 1.514 122.088 120.500 0.123 0.000 2.346 84 R HA 0.345 4.686 4.340 0.002 0.000 0.311 84 R C -2.068 174.248 176.300 0.027 0.000 0.983 84 R CA -1.647 54.469 56.100 0.027 0.000 0.880 84 R CB 1.423 31.753 30.300 0.050 0.000 1.100 84 R HN 0.620 nan 8.270 nan 0.000 0.453 85 P HA -0.018 nan 4.420 nan 0.000 0.223 85 P C -0.101 177.214 177.300 0.025 0.000 1.151 85 P CA 0.745 63.839 63.100 -0.010 0.000 0.787 85 P CB 0.447 32.125 31.700 -0.036 0.000 0.788 86 L N -0.519 120.718 121.223 0.024 0.000 2.354 86 L HA 0.359 4.700 4.340 0.002 0.000 0.269 86 L C -0.223 176.664 176.870 0.029 0.000 1.005 86 L CA -1.049 53.805 54.840 0.023 0.000 0.819 86 L CB 1.521 43.588 42.059 0.013 0.000 1.311 86 L HN -0.263 nan 8.230 nan 0.000 0.423 87 L N 1.696 122.935 121.223 0.025 0.000 2.322 87 L HA 0.897 5.238 4.340 0.002 0.000 0.279 87 L C 0.329 177.208 176.870 0.015 0.000 1.036 87 L CA 0.140 54.993 54.840 0.022 0.000 0.807 87 L CB 0.996 43.068 42.059 0.021 0.000 1.226 87 L HN 0.865 nan 8.230 nan 0.000 0.433 88 A N 1.913 124.740 122.820 0.013 0.000 3.659 88 A HA 0.541 4.862 4.320 0.002 0.000 0.161 88 A C -0.886 176.703 177.584 0.010 0.000 0.887 88 A CA -0.162 51.882 52.037 0.011 0.000 1.478 88 A CB 0.171 19.176 19.000 0.009 0.000 2.236 88 A HN 0.610 nan 8.150 nan 0.000 0.915 89 D N 0.000 120.405 120.400 0.008 0.000 6.856 89 D HA 0.000 4.641 4.640 0.002 0.000 0.175 89 D CA 0.000 54.004 54.000 0.007 0.000 0.868 89 D CB 0.000 40.803 40.800 0.005 0.000 0.688 89 D HN 0.000 nan 8.370 nan 0.000 0.683