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 3oi2_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 I N 4.195 124.765 120.570 -0.000 0.000 2.581 4 I HA 0.043 4.213 4.170 0.000 0.000 0.285 4 I C 0.180 176.297 176.117 -0.001 0.000 1.129 4 I CA 0.210 61.509 61.300 -0.001 0.000 1.397 4 I CB 0.312 38.311 38.000 -0.001 0.000 1.399 4 I HN 0.216 nan 8.210 nan 0.000 0.537 5 R N 7.199 127.698 120.500 -0.001 0.000 2.368 5 R HA 0.625 4.965 4.340 0.000 0.000 0.302 5 R C -0.986 175.313 176.300 -0.001 0.000 1.002 5 R CA -0.617 55.482 56.100 -0.001 0.000 0.929 5 R CB 1.064 31.364 30.300 -0.001 0.000 1.073 5 R HN 0.609 nan 8.270 nan 0.000 0.464 6 I N 0.389 120.958 120.570 -0.001 0.000 2.545 6 I HA 0.504 4.674 4.170 0.000 0.000 0.292 6 I C -0.981 175.135 176.117 -0.002 0.000 1.040 6 I CA -0.797 60.502 61.300 -0.002 0.000 1.068 6 I CB 1.994 39.992 38.000 -0.002 0.000 1.251 6 I HN 0.298 nan 8.210 nan 0.000 0.424 7 K N 5.494 125.891 120.400 -0.004 0.000 2.110 7 K HA 0.651 4.971 4.320 0.000 0.000 0.263 7 K C -1.089 175.507 176.600 -0.006 0.000 0.975 7 K CA -0.516 55.768 56.287 -0.005 0.000 0.895 7 K CB 1.970 34.465 32.500 -0.008 0.000 1.060 7 K HN 0.684 nan 8.250 nan 0.000 0.448 8 L N 3.521 124.742 121.223 -0.003 0.000 2.462 8 L HA 0.345 4.685 4.340 0.000 0.000 0.255 8 L C 0.285 177.153 176.870 -0.004 0.000 1.076 8 L CA -0.259 54.579 54.840 -0.003 0.000 0.920 8 L CB 1.100 43.163 42.059 0.007 0.000 1.214 8 L HN 0.365 nan 8.230 nan 0.000 0.472 9 R N 0.337 120.821 120.500 -0.026 0.000 2.524 9 R HA 0.897 5.237 4.340 0.000 0.000 0.236 9 R C 0.541 176.793 176.300 -0.080 0.000 1.240 9 R CA -0.169 55.903 56.100 -0.047 0.000 1.111 9 R CB 0.864 31.120 30.300 -0.073 0.000 1.436 9 R HN 0.552 nan 8.270 nan 0.000 0.573 10 G N -1.063 107.632 108.800 -0.174 0.000 2.233 10 G HA2 -0.062 3.898 3.960 0.000 0.000 0.162 10 G HA3 -0.062 3.898 3.960 0.000 0.000 0.162 10 G C -0.573 174.120 174.900 -0.346 0.000 1.327 10 G CA -0.527 44.407 45.100 -0.277 0.000 1.187 10 G HN 0.522 nan 8.290 nan 0.000 0.479 11 F N -0.409 119.604 119.950 0.106 0.000 1.879 11 F HA 0.340 4.867 4.527 0.000 0.000 0.225 11 F C 0.208 176.116 175.800 0.181 0.000 1.249 11 F CA -0.169 57.926 58.000 0.158 0.000 1.298 11 F CB 0.328 39.387 39.000 0.099 0.000 1.910 11 F HN 0.304 nan 8.300 nan 0.000 0.214 12 D N 1.298 121.871 120.400 0.288 0.000 2.472 12 D HA -0.018 4.622 4.640 0.000 0.000 0.248 12 D C 0.918 177.173 176.300 -0.076 0.000 1.174 12 D CA 0.438 54.469 54.000 0.051 0.000 0.883 12 D CB 0.329 41.127 40.800 -0.005 0.000 1.149 12 D HN 0.367 nan 8.370 nan 0.000 0.488 13 H N 2.708 121.600 119.070 -0.296 0.000 2.555 13 H HA 0.039 4.595 4.556 -0.000 0.000 0.269 13 H C 1.195 176.431 175.328 -0.154 0.000 0.988 13 H CA 0.496 56.343 56.048 -0.335 0.000 1.178 13 H CB 0.377 29.751 29.762 -0.647 0.000 1.373 13 H HN 0.329 nan 8.280 nan 0.000 0.588 14 K N 1.368 121.445 120.400 -0.537 0.000 2.314 14 K HA -0.032 4.288 4.320 0.000 0.000 0.198 14 K C 1.839 178.349 176.600 -0.150 0.000 1.045 14 K CA 1.096 57.171 56.287 -0.353 0.000 0.988 14 K CB 0.421 32.704 32.500 -0.362 0.000 0.783 14 K HN 0.414 nan 8.250 nan 0.000 0.484 15 T N -1.757 112.730 114.554 -0.111 0.000 3.038 15 T HA 0.033 4.383 4.350 0.000 0.000 0.244 15 T C 1.651 176.337 174.700 -0.024 0.000 1.016 15 T CA -0.298 61.773 62.100 -0.049 0.000 1.098 15 T CB -0.081 68.770 68.868 -0.028 0.000 0.954 15 T HN 0.048 nan 8.240 nan 0.000 0.469 16 L N 1.383 122.596 121.223 -0.016 0.000 2.362 16 L HA 0.026 4.366 4.340 0.000 0.000 0.219 16 L C 1.701 178.580 176.870 0.016 0.000 1.134 16 L CA 1.920 56.767 54.840 0.011 0.000 0.807 16 L CB -0.646 41.438 42.059 0.042 0.000 0.927 16 L HN 0.421 nan 8.230 nan 0.000 0.447 17 D N -0.752 119.653 120.400 0.009 0.000 2.324 17 D HA -0.019 4.621 4.640 0.000 0.000 0.212 17 D C 1.927 178.233 176.300 0.009 0.000 0.984 17 D CA 0.859 54.872 54.000 0.021 0.000 0.885 17 D CB 0.862 41.688 40.800 0.044 0.000 0.996 17 D HN 0.351 nan 8.370 nan 0.000 0.505 18 A N 0.827 123.645 122.820 -0.003 0.000 1.898 18 A HA -0.102 4.218 4.320 0.000 0.000 0.214 18 A C 2.289 179.872 177.584 -0.002 0.000 1.183 18 A CA 1.839 53.874 52.037 -0.004 0.000 0.622 18 A CB -0.562 18.430 19.000 -0.013 0.000 0.824 18 A HN 0.326 nan 8.150 nan 0.000 0.444 19 S N -0.277 115.421 115.700 -0.003 0.000 2.481 19 S HA 0.209 4.679 4.470 0.000 0.000 0.231 19 S C 1.783 176.383 174.600 0.001 0.000 0.996 19 S CA 1.044 59.243 58.200 -0.002 0.000 0.942 19 S CB -0.233 62.965 63.200 -0.003 0.000 0.768 19 S HN 0.760 nan 8.310 nan 0.000 0.520 20 A N 0.949 123.772 122.820 0.005 0.000 1.984 20 A HA 0.186 4.506 4.320 0.000 0.000 0.214 20 A C 2.203 179.791 177.584 0.007 0.000 1.173 20 A CA 0.727 52.768 52.037 0.008 0.000 0.673 20 A CB -0.519 18.490 19.000 0.014 0.000 0.830 20 A HN 0.555 nan 8.150 nan 0.000 0.453 21 Q N -0.263 119.541 119.800 0.007 0.000 2.245 21 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 21 Q C 1.982 177.985 176.000 0.004 0.000 0.955 21 Q CA 0.931 56.738 55.803 0.006 0.000 0.870 21 Q CB -0.041 28.701 28.738 0.007 0.000 0.945 21 Q HN 0.449 nan 8.270 nan 0.000 0.461 22 K N 1.333 121.734 120.400 0.002 0.000 2.032 22 K HA -0.134 4.186 4.320 0.000 0.000 0.209 22 K C 1.427 178.028 176.600 0.001 0.000 1.048 22 K CA 1.145 57.432 56.287 0.001 0.000 0.927 22 K CB -0.383 32.117 32.500 -0.000 0.000 0.712 22 K HN 0.332 nan 8.250 nan 0.000 0.441 23 I N 1.731 122.302 120.570 0.001 0.000 3.518 23 I HA -0.099 4.071 4.170 0.000 0.000 0.305 23 I C 0.946 177.064 176.117 0.002 0.000 1.204 23 I CA -0.021 61.280 61.300 0.001 0.000 1.211 23 I CB -0.024 37.977 38.000 0.001 0.000 1.018 23 I HN -0.145 nan 8.210 nan 0.000 0.500 24 V N -0.495 119.420 119.914 0.002 0.000 3.368 24 V HA 0.044 4.164 4.120 0.000 0.000 0.255 24 V C 1.724 177.819 176.094 0.002 0.000 1.466 24 V CA 0.280 62.582 62.300 0.003 0.000 1.095 24 V CB 0.324 32.149 31.823 0.004 0.000 0.899 24 V HN 0.354 nan 8.190 nan 0.000 0.440 25 E N 1.332 121.533 120.200 0.002 0.000 2.415 25 E HA 0.295 4.645 4.350 0.000 0.000 0.197 25 E C 1.600 178.201 176.600 0.001 0.000 1.007 25 E CA 0.837 57.238 56.400 0.001 0.000 0.890 25 E CB 0.367 30.068 29.700 0.001 0.000 0.891 25 E HN 0.497 nan 8.360 nan 0.000 0.496 26 A N 0.528 123.348 122.820 0.001 0.000 2.508 26 A HA 0.538 4.858 4.320 0.000 0.000 0.257 26 A C 1.695 179.279 177.584 0.000 0.000 1.226 26 A CA 0.348 52.385 52.037 0.000 0.000 0.947 26 A CB 0.350 19.350 19.000 0.000 0.000 1.079 26 A HN 0.185 nan 8.150 nan 0.000 0.531 27 A N 0.059 122.879 122.820 0.001 0.000 2.063 27 A HA 0.162 4.482 4.320 0.000 0.000 0.211 27 A C 2.036 179.621 177.584 0.001 0.000 1.177 27 A CA 0.464 52.501 52.037 0.000 0.000 0.759 27 A CB -0.145 18.856 19.000 0.001 0.000 0.857 27 A HN 0.410 nan 8.150 nan 0.000 0.468 28 R N 0.021 120.522 120.500 0.001 0.000 2.062 28 R HA -0.077 4.263 4.340 0.000 0.000 0.229 28 R C 2.423 178.723 176.300 0.001 0.000 1.128 28 R CA 1.358 57.459 56.100 0.001 0.000 0.960 28 R CB -0.397 29.904 30.300 0.001 0.000 0.855 28 R HN 0.591 nan 8.270 nan 0.000 0.432 29 R N 1.576 122.077 120.500 0.001 0.000 2.139 29 R HA -0.110 4.230 4.340 0.000 0.000 0.243 29 R C 1.441 177.741 176.300 0.000 0.000 1.145 29 R CA 2.092 58.192 56.100 0.000 0.000 0.976 29 R CB -0.202 30.098 30.300 0.000 0.000 0.866 29 R HN 0.223 nan 8.270 nan 0.000 0.449 30 S N -1.490 114.210 115.700 0.000 0.000 2.634 30 S HA 0.378 4.848 4.470 0.000 0.000 0.221 30 S C 0.784 175.384 174.600 0.000 0.000 0.952 30 S CA -0.122 58.078 58.200 0.000 0.000 0.930 30 S CB 0.864 64.064 63.200 -0.000 0.000 0.780 30 S HN 0.736 nan 8.310 nan 0.000 0.498 31 G N 1.281 110.081 108.800 0.000 0.000 2.055 31 G HA2 0.286 4.246 3.960 0.000 0.000 0.160 31 G HA3 0.286 4.246 3.960 0.000 0.000 0.160 31 G C -0.049 174.851 174.900 0.000 0.000 1.087 31 G CA -0.314 44.786 45.100 0.000 0.000 1.269 31 G HN 1.056 nan 8.290 nan 0.000 0.461 32 A N 0.453 123.273 122.820 0.000 0.000 2.448 32 A HA 0.554 4.874 4.320 0.000 0.000 0.239 32 A C 0.692 178.276 177.584 0.001 0.000 1.080 32 A CA 0.870 52.907 52.037 0.000 0.000 0.779 32 A CB -0.120 18.881 19.000 0.000 0.000 1.026 32 A HN 0.708 nan 8.150 nan 0.000 0.499 33 Q N -0.754 119.046 119.800 0.001 0.000 2.394 33 Q HA 0.438 4.778 4.340 0.000 0.000 0.248 33 Q C -0.981 175.020 176.000 0.001 0.000 0.992 33 Q CA -0.001 55.803 55.803 0.001 0.000 0.888 33 Q CB 1.040 29.778 28.738 0.001 0.000 1.257 33 Q HN 0.465 nan 8.270 nan 0.000 0.462 34 V N 1.838 121.753 119.914 0.002 0.000 2.525 34 V HA 0.142 4.262 4.120 0.000 0.000 0.299 34 V C -0.344 175.751 176.094 0.002 0.000 1.034 34 V CA -0.840 61.461 62.300 0.002 0.000 0.863 34 V CB 1.808 33.632 31.823 0.002 0.000 0.999 34 V HN 0.916 nan 8.190 nan 0.000 0.423 35 S N 3.840 119.542 115.700 0.003 0.000 2.509 35 S HA 0.304 4.774 4.470 0.000 0.000 0.287 35 S C 0.851 175.454 174.600 0.004 0.000 1.248 35 S CA 0.063 58.265 58.200 0.003 0.000 1.089 35 S CB 0.572 63.774 63.200 0.003 0.000 0.900 35 S HN 1.315 nan 8.310 nan 0.000 0.496 36 G N 3.595 112.398 108.800 0.004 0.000 2.855 36 G HA2 0.269 4.229 3.960 0.000 0.000 0.248 36 G HA3 0.269 4.229 3.960 0.000 0.000 0.248 36 G C -2.623 172.281 174.900 0.007 0.000 1.243 36 G CA -1.192 43.911 45.100 0.005 0.000 0.881 36 G HN 0.639 nan 8.290 nan 0.000 0.598 37 P HA 0.135 nan 4.420 nan 0.000 0.260 37 P C 0.037 177.344 177.300 0.013 0.000 1.207 37 P CA 0.351 63.458 63.100 0.011 0.000 0.780 37 P CB 0.087 31.795 31.700 0.013 0.000 0.789 38 I N 2.903 123.481 120.570 0.013 0.000 2.354 38 I HA 0.630 4.800 4.170 0.000 0.000 0.292 38 I C -2.615 173.513 176.117 0.018 0.000 0.989 38 I CA -3.078 58.230 61.300 0.013 0.000 1.188 38 I CB 2.331 40.337 38.000 0.009 0.000 1.342 38 I HN 0.086 nan 8.210 nan 0.000 0.457 39 P HA 0.348 nan 4.420 nan 0.000 0.298 39 P C -0.770 176.542 177.300 0.021 0.000 1.365 39 P CA -0.437 62.679 63.100 0.027 0.000 0.835 39 P CB 1.424 33.140 31.700 0.027 0.000 0.948 40 L N 3.281 124.518 121.223 0.022 0.000 2.387 40 L HA 0.794 5.134 4.340 0.000 0.000 0.266 40 L C -2.179 174.698 176.870 0.012 0.000 1.059 40 L CA -2.730 52.118 54.840 0.013 0.000 0.801 40 L CB 0.207 42.272 42.059 0.010 0.000 1.223 40 L HN 0.113 nan 8.230 nan 0.000 0.456 41 P HA 0.015 nan 4.420 nan 0.000 0.261 41 P C -0.429 176.860 177.300 -0.019 0.000 1.183 41 P CA 0.109 63.204 63.100 -0.009 0.000 0.761 41 P CB 0.274 31.966 31.700 -0.013 0.000 0.785 42 T N 5.138 119.670 114.554 -0.038 0.000 2.817 42 T HA 0.077 4.427 4.350 0.000 0.000 0.295 42 T C 0.843 175.488 174.700 -0.093 0.000 0.958 42 T CA -0.206 61.839 62.100 -0.092 0.000 1.157 42 T CB 0.012 68.766 68.868 -0.190 0.000 0.898 42 T HN 0.173 nan 8.240 nan 0.000 0.536 43 R N 3.752 124.207 120.500 -0.074 0.000 2.419 43 R HA 0.223 4.563 4.340 0.000 0.000 0.305 43 R C -0.278 175.989 176.300 -0.056 0.000 1.242 43 R CA -0.182 55.890 56.100 -0.048 0.000 1.105 43 R CB -0.231 30.060 30.300 -0.015 0.000 1.116 43 R HN 0.420 nan 8.270 nan 0.000 0.523 44 V N 3.414 123.281 119.914 -0.078 0.000 2.881 44 V HA 0.262 4.382 4.120 0.000 0.000 0.303 44 V C 1.106 177.147 176.094 -0.089 0.000 1.070 44 V CA -0.313 61.928 62.300 -0.099 0.000 1.074 44 V CB 1.075 32.827 31.823 -0.119 0.000 1.012 44 V HN 0.444 nan 8.190 nan 0.000 0.482 45 R N 2.948 123.367 120.500 -0.136 0.000 2.629 45 R HA 0.357 4.697 4.340 0.000 0.000 0.275 45 R C -0.680 175.312 176.300 -0.514 0.000 1.719 45 R CA -0.385 55.621 56.100 -0.156 0.000 1.472 45 R CB 0.949 31.262 30.300 0.021 0.000 1.237 45 R HN 0.722 nan 8.270 nan 0.000 0.589 46 R N 2.429 122.649 120.500 -0.467 0.000 2.368 46 R HA 0.460 4.800 4.340 0.000 0.000 0.302 46 R C -0.620 175.381 176.300 -0.498 0.000 1.002 46 R CA -0.310 55.399 56.100 -0.652 0.000 0.929 46 R CB 0.856 30.908 30.300 -0.414 0.000 1.073 46 R HN 0.136 nan 8.270 nan 0.000 0.464 47 F N -1.280 118.687 119.950 0.028 0.000 2.573 47 F HA 0.369 4.896 4.527 -0.000 0.000 0.316 47 F C -0.395 175.465 175.800 0.100 0.000 1.148 47 F CA -1.211 56.827 58.000 0.063 0.000 0.940 47 F CB 1.370 40.420 39.000 0.085 0.000 1.214 47 F HN 0.155 nan 8.300 nan 0.000 0.448 48 T N 3.298 118.018 114.554 0.276 0.000 2.744 48 T HA 0.594 4.944 4.350 0.000 0.000 0.291 48 T C -0.425 174.373 174.700 0.163 0.000 0.957 48 T CA -0.421 61.818 62.100 0.231 0.000 1.002 48 T CB 1.294 70.290 68.868 0.213 0.000 0.919 48 T HN 0.513 nan 8.240 nan 0.000 0.468 49 V N 5.122 125.108 119.914 0.119 0.000 2.628 49 V HA 0.416 4.536 4.120 0.000 0.000 0.306 49 V C -0.113 175.998 176.094 0.027 0.000 1.045 49 V CA -1.095 61.261 62.300 0.094 0.000 0.905 49 V CB 1.795 33.714 31.823 0.161 0.000 0.997 49 V HN 0.713 nan 8.190 nan 0.000 0.436 50 I N 4.709 125.301 120.570 0.036 0.000 2.406 50 I HA 0.292 4.462 4.170 0.000 0.000 0.293 50 I C 1.686 177.829 176.117 0.043 0.000 1.101 50 I CA 0.313 61.628 61.300 0.025 0.000 1.334 50 I CB -0.352 37.669 38.000 0.034 0.000 1.421 50 I HN 0.694 nan 8.210 nan 0.000 0.513 51 R N 3.922 124.431 120.500 0.015 0.000 2.174 51 R HA -0.155 4.185 4.340 0.000 0.000 0.253 51 R C 1.170 177.506 176.300 0.062 0.000 1.165 51 R CA 1.271 57.387 56.100 0.026 0.000 0.984 51 R CB -0.148 30.145 30.300 -0.012 0.000 0.873 51 R HN 0.818 nan 8.270 nan 0.000 0.456 52 G N 1.692 110.553 108.800 0.102 0.000 2.354 52 G HA2 0.126 4.086 3.960 0.000 0.000 0.266 52 G HA3 0.126 4.086 3.960 0.000 0.000 0.266 52 G C -1.700 173.323 174.900 0.204 0.000 1.242 52 G CA -1.010 44.209 45.100 0.199 0.000 0.923 52 G HN 0.122 nan 8.290 nan 0.000 0.476 53 P HA 0.066 nan 4.420 nan 0.000 0.252 53 P C -0.087 177.399 177.300 0.310 0.000 1.265 53 P CA 0.318 63.532 63.100 0.189 0.000 0.775 53 P CB 0.196 31.976 31.700 0.133 0.000 1.128 54 F N 0.705 120.728 119.950 0.121 0.000 1.974 54 F HA 0.390 4.917 4.527 -0.000 0.000 0.217 54 F C -0.341 175.438 175.800 -0.036 0.000 1.278 54 F CA -0.242 57.789 58.000 0.052 0.000 1.241 54 F CB 0.466 39.508 39.000 0.070 0.000 1.985 54 F HN -0.447 nan 8.300 nan 0.000 0.120 55 K N 1.260 121.436 120.400 -0.373 0.000 3.029 55 K HA 0.287 4.607 4.320 0.000 0.000 0.169 55 K C -1.626 174.617 176.600 -0.596 0.000 1.090 55 K CA -0.188 55.764 56.287 -0.558 0.000 0.883 55 K CB 0.501 32.548 32.500 -0.756 0.000 1.080 55 K HN 0.347 nan 8.250 nan 0.000 0.613 56 H N 1.603 120.663 119.070 -0.017 0.000 2.448 56 H HA 0.155 4.711 4.556 -0.000 0.000 0.237 56 H C 0.272 175.590 175.328 -0.016 0.000 1.391 56 H CA -0.591 55.457 56.048 0.001 0.000 1.477 56 H CB 0.914 30.694 29.762 0.031 0.000 1.520 56 H HN 0.101 nan 8.280 nan 0.000 0.502 57 K N 0.622 121.042 120.400 0.032 0.000 2.442 57 K HA -0.049 4.271 4.320 0.000 0.000 0.198 57 K C 0.136 176.743 176.600 0.011 0.000 1.044 57 K CA 0.624 56.916 56.287 0.008 0.000 0.948 57 K CB 0.303 32.792 32.500 -0.018 0.000 0.762 57 K HN 0.557 nan 8.250 nan 0.000 0.472 58 D N 0.183 120.602 120.400 0.031 0.000 2.478 58 D HA -0.030 4.610 4.640 0.000 0.000 0.274 58 D C 0.083 176.377 176.300 -0.010 0.000 1.234 58 D CA -0.043 53.962 54.000 0.009 0.000 1.069 58 D CB 0.246 41.058 40.800 0.019 0.000 1.113 58 D HN -0.008 nan 8.370 nan 0.000 0.571 59 S N -0.223 115.457 115.700 -0.033 0.000 3.507 59 S HA -0.277 4.193 4.470 0.000 0.000 0.139 59 S C 0.377 174.930 174.600 -0.078 0.000 0.333 59 S CA 0.421 58.583 58.200 -0.062 0.000 1.411 59 S CB -1.351 61.818 63.200 -0.051 0.000 0.973 59 S HN 0.474 nan 8.310 nan 0.000 0.248 60 R N 0.359 120.793 120.500 -0.109 0.000 2.549 60 R HA 0.600 4.940 4.340 0.000 0.000 0.267 60 R C -0.152 176.010 176.300 -0.229 0.000 1.045 60 R CA -1.004 55.022 56.100 -0.122 0.000 1.115 60 R CB 0.827 31.072 30.300 -0.091 0.000 1.121 60 R HN 0.564 nan 8.270 nan 0.000 0.543 61 E N 1.105 121.171 120.200 -0.223 0.000 2.166 61 E HA 0.184 4.534 4.350 0.000 0.000 0.275 61 E C -1.213 175.108 176.600 -0.465 0.000 0.941 61 E CA -0.749 55.432 56.400 -0.365 0.000 0.784 61 E CB 1.014 30.528 29.700 -0.310 0.000 1.115 61 E HN 0.797 nan 8.360 nan 0.000 0.399 62 H N 2.306 121.061 119.070 -0.526 0.000 2.771 62 H HA 0.424 4.980 4.556 0.000 0.000 0.361 62 H C -1.121 173.872 175.328 -0.557 0.000 1.108 62 H CA -1.025 54.720 56.048 -0.505 0.000 1.201 62 H CB 0.819 30.469 29.762 -0.187 0.000 1.681 62 H HN 0.220 nan 8.280 nan 0.000 0.534 63 F N 0.640 120.691 119.950 0.168 0.000 2.561 63 F HA 0.395 4.922 4.527 0.000 0.000 0.384 63 F C 0.221 175.903 175.800 -0.197 0.000 1.131 63 F CA -1.060 56.968 58.000 0.046 0.000 1.133 63 F CB 1.047 40.134 39.000 0.144 0.000 1.506 63 F HN 0.718 nan 8.300 nan 0.000 0.499 64 E N 0.044 120.271 120.200 0.045 0.000 2.321 64 E HA 0.526 4.876 4.350 0.000 0.000 0.278 64 E C -2.004 174.531 176.600 -0.108 0.000 0.902 64 E CA -0.964 55.324 56.400 -0.186 0.000 0.758 64 E CB 2.258 31.871 29.700 -0.145 0.000 1.213 64 E HN 0.468 nan 8.360 nan 0.000 0.426 65 L N 3.081 124.206 121.223 -0.164 0.000 2.360 65 L HA 0.361 4.701 4.340 0.000 0.000 0.265 65 L C -0.494 176.357 176.870 -0.033 0.000 1.066 65 L CA -0.351 54.456 54.840 -0.056 0.000 0.929 65 L CB 0.240 42.359 42.059 0.100 0.000 1.306 65 L HN 0.553 nan 8.230 nan 0.000 0.434 66 R N 2.593 123.071 120.500 -0.037 0.000 2.351 66 R HA 0.177 4.517 4.340 0.000 0.000 0.321 66 R C -0.241 176.058 176.300 -0.002 0.000 1.182 66 R CA -0.096 55.948 56.100 -0.094 0.000 1.011 66 R CB -0.076 30.147 30.300 -0.128 0.000 1.048 66 R HN 0.490 nan 8.270 nan 0.000 0.490 67 T N 3.882 118.466 114.554 0.049 0.000 2.848 67 T HA 0.056 4.406 4.350 0.000 0.000 0.283 67 T C -0.233 174.461 174.700 -0.010 0.000 0.919 67 T CA -0.216 61.979 62.100 0.159 0.000 1.071 67 T CB -0.257 68.687 68.868 0.127 0.000 0.912 67 T HN 0.387 nan 8.240 nan 0.000 0.570 68 H N 3.143 122.299 119.070 0.144 0.000 2.864 68 H HA 0.239 4.795 4.556 -0.000 0.000 0.281 68 H C 0.878 176.235 175.328 0.050 0.000 1.093 68 H CA -0.203 55.899 56.048 0.091 0.000 1.453 68 H CB 0.280 30.118 29.762 0.127 0.000 1.462 68 H HN 0.387 nan 8.280 nan 0.000 0.480 69 N N 2.860 121.624 118.700 0.107 0.000 2.434 69 N HA 0.462 5.202 4.740 0.000 0.000 0.266 69 N C -0.183 175.368 175.510 0.069 0.000 1.223 69 N CA -0.300 52.788 53.050 0.063 0.000 0.972 69 N CB 1.403 39.907 38.487 0.027 0.000 1.207 69 N HN 0.560 nan 8.380 nan 0.000 0.525 70 R N 0.157 120.682 120.500 0.042 0.000 2.728 70 R HA 0.375 4.715 4.340 0.000 0.000 0.259 70 R C -2.075 174.237 176.300 0.020 0.000 1.057 70 R CA -0.603 55.518 56.100 0.036 0.000 0.908 70 R CB 0.833 31.159 30.300 0.043 0.000 1.259 70 R HN 0.314 nan 8.270 nan 0.000 0.472 71 L N 2.846 124.079 121.223 0.016 0.000 2.401 71 L HA 0.694 5.034 4.340 0.000 0.000 0.266 71 L C -1.351 175.525 176.870 0.009 0.000 0.991 71 L CA -0.686 54.160 54.840 0.010 0.000 0.818 71 L CB 2.443 44.507 42.059 0.008 0.000 1.321 71 L HN 0.408 nan 8.230 nan 0.000 0.413 72 V N 2.547 122.465 119.914 0.006 0.000 2.760 72 V HA 0.628 4.748 4.120 0.000 0.000 0.309 72 V C -1.174 174.922 176.094 0.003 0.000 1.077 72 V CA -0.800 61.503 62.300 0.005 0.000 0.910 72 V CB 2.231 34.057 31.823 0.005 0.000 1.008 72 V HN 0.645 nan 8.190 nan 0.000 0.424 73 D N 3.198 123.600 120.400 0.003 0.000 2.423 73 D HA 0.646 5.286 4.640 0.000 0.000 0.235 73 D C -0.861 175.440 176.300 0.002 0.000 1.011 73 D CA -0.219 53.782 54.000 0.002 0.000 0.963 73 D CB 2.525 43.326 40.800 0.002 0.000 1.349 73 D HN 0.504 nan 8.370 nan 0.000 0.508 74 I N 0.142 120.712 120.570 0.001 0.000 2.466 74 I HA 0.319 4.489 4.170 0.000 0.000 0.289 74 I C 1.432 177.549 176.117 0.001 0.000 1.026 74 I CA -0.851 60.450 61.300 0.001 0.000 1.078 74 I CB 1.734 39.734 38.000 0.001 0.000 1.249 74 I HN 0.468 nan 8.210 nan 0.000 0.429 75 I N 2.329 122.900 120.570 0.001 0.000 2.286 75 I HA -0.026 4.144 4.170 0.000 0.000 0.248 75 I C 0.293 176.410 176.117 0.000 0.000 1.115 75 I CA 1.449 62.749 61.300 0.001 0.000 1.392 75 I CB -0.150 37.851 38.000 0.001 0.000 1.065 75 I HN 0.730 nan 8.210 nan 0.000 0.418 76 N N 1.128 119.828 118.700 0.000 0.000 2.310 76 N HA 0.435 5.175 4.740 0.000 0.000 0.292 76 N C -2.839 172.671 175.510 0.000 0.000 1.049 76 N CA -2.073 50.977 53.050 0.000 0.000 0.849 76 N CB 2.123 40.610 38.487 0.000 0.000 1.532 76 N HN -0.060 nan 8.380 nan 0.000 0.479 77 P HA 0.184 nan 4.420 nan 0.000 0.251 77 P C -0.911 176.389 177.300 -0.000 0.000 1.718 77 P CA -0.267 62.833 63.100 -0.000 0.000 1.119 77 P CB -0.060 31.639 31.700 -0.000 0.000 1.762 78 N N 2.719 121.419 118.700 -0.000 0.000 2.381 78 N HA 0.041 4.781 4.740 0.000 0.000 0.241 78 N C 1.103 176.613 175.510 -0.000 0.000 1.279 78 N CA -0.147 52.902 53.050 -0.000 0.000 0.896 78 N CB 0.859 39.346 38.487 -0.000 0.000 1.118 78 N HN 0.151 nan 8.380 nan 0.000 0.438 79 R N 1.601 122.101 120.500 -0.000 0.000 2.346 79 R HA 0.012 4.352 4.340 0.000 0.000 0.225 79 R C 0.902 177.202 176.300 -0.001 0.000 0.987 79 R CA 0.320 56.420 56.100 -0.001 0.000 1.106 79 R CB -0.200 30.099 30.300 -0.000 0.000 1.090 79 R HN 0.540 nan 8.270 nan 0.000 0.502 80 K N -0.248 120.152 120.400 -0.000 0.000 2.313 80 K HA -0.001 4.319 4.320 0.000 0.000 0.215 80 K C 1.755 178.355 176.600 -0.001 0.000 1.109 80 K CA 1.449 57.736 56.287 -0.000 0.000 0.895 80 K CB -0.435 32.065 32.500 -0.000 0.000 1.234 80 K HN 0.009 nan 8.250 nan 0.000 0.463 81 T N 0.211 114.765 114.554 -0.000 0.000 2.929 81 T HA -0.075 4.275 4.350 0.000 0.000 0.271 81 T C 1.832 176.531 174.700 -0.001 0.000 1.085 81 T CA 0.981 63.081 62.100 -0.001 0.000 1.125 81 T CB -0.268 68.600 68.868 -0.000 0.000 0.874 81 T HN 0.093 nan 8.240 nan 0.000 0.494 82 I N 1.862 122.432 120.570 -0.001 0.000 2.226 82 I HA -0.053 4.117 4.170 0.000 0.000 0.245 82 I C 2.517 178.633 176.117 -0.001 0.000 1.100 82 I CA 1.493 62.792 61.300 -0.001 0.000 1.374 82 I CB -1.002 36.998 38.000 -0.001 0.000 1.057 82 I HN 0.518 nan 8.210 nan 0.000 0.413 83 E N -0.093 120.107 120.200 -0.001 0.000 2.482 83 E HA -0.185 4.165 4.350 0.000 0.000 0.196 83 E C 1.813 178.412 176.600 -0.001 0.000 1.047 83 E CA 0.355 56.755 56.400 -0.001 0.000 0.869 83 E CB 0.390 30.089 29.700 -0.001 0.000 0.836 83 E HN 0.461 nan 8.360 nan 0.000 0.520 84 Q N -0.312 119.487 119.800 -0.001 0.000 2.141 84 Q HA 0.083 4.423 4.340 0.000 0.000 0.194 84 Q C 2.116 178.115 176.000 -0.001 0.000 0.975 84 Q CA 0.846 56.649 55.803 -0.001 0.000 0.834 84 Q CB 0.179 28.916 28.738 -0.001 0.000 0.916 84 Q HN 0.235 nan 8.270 nan 0.000 0.484 85 L N -0.256 120.966 121.223 -0.001 0.000 2.049 85 L HA -0.002 4.338 4.340 0.000 0.000 0.203 85 L C 2.458 179.327 176.870 -0.002 0.000 1.074 85 L CA 1.030 55.869 54.840 -0.002 0.000 0.749 85 L CB -0.507 41.551 42.059 -0.002 0.000 0.907 85 L HN 0.333 nan 8.230 nan 0.000 0.439 86 M N 0.567 120.166 119.600 -0.002 0.000 2.346 86 M HA -0.168 4.312 4.480 0.000 0.000 0.263 86 M C 1.840 178.138 176.300 -0.002 0.000 1.064 86 M CA 2.074 57.372 55.300 -0.002 0.000 1.083 86 M CB -0.194 32.404 32.600 -0.002 0.000 1.399 86 M HN 0.382 nan 8.290 nan 0.000 0.435 87 T N -2.716 111.837 114.554 -0.002 0.000 3.010 87 T HA 0.193 4.543 4.350 0.000 0.000 0.257 87 T C 0.291 174.990 174.700 -0.002 0.000 1.020 87 T CA -0.377 61.721 62.100 -0.002 0.000 0.938 87 T CB 0.124 68.991 68.868 -0.002 0.000 1.049 87 T HN 0.249 nan 8.240 nan 0.000 0.522 88 L N 3.321 124.543 121.223 -0.002 0.000 2.589 88 L HA 0.466 4.806 4.340 0.000 0.000 0.244 88 L C -1.313 175.555 176.870 -0.003 0.000 1.159 88 L CA -0.618 54.221 54.840 -0.002 0.000 1.074 88 L CB 0.163 42.220 42.059 -0.002 0.000 1.391 88 L HN 0.106 nan 8.230 nan 0.000 0.423 89 D N 4.236 124.634 120.400 -0.003 0.000 2.443 89 D HA 0.220 4.860 4.640 0.000 0.000 0.221 89 D C -0.341 175.957 176.300 -0.004 0.000 1.097 89 D CA -0.136 53.862 54.000 -0.004 0.000 0.865 89 D CB 2.092 42.889 40.800 -0.004 0.000 1.034 89 D HN 0.165 nan 8.370 nan 0.000 0.511 90 L N 5.124 126.344 121.223 -0.004 0.000 2.637 90 L HA 0.312 4.652 4.340 0.000 0.000 0.241 90 L C -2.425 174.443 176.870 -0.004 0.000 1.398 90 L CA -1.419 53.419 54.840 -0.003 0.000 0.895 90 L CB 0.630 42.687 42.059 -0.003 0.000 1.183 90 L HN 0.129 nan 8.230 nan 0.000 0.497 91 P HA 0.469 nan 4.420 nan 0.000 0.301 91 P C -0.054 177.245 177.300 -0.002 0.000 1.337 91 P CA -0.398 62.699 63.100 -0.005 0.000 0.889 91 P CB 2.353 34.047 31.700 -0.009 0.000 1.050 92 T N -0.129 114.425 114.554 0.001 0.000 3.056 92 T HA 0.251 4.601 4.350 0.000 0.000 0.241 92 T C 1.033 175.742 174.700 0.014 0.000 1.006 92 T CA 1.042 63.146 62.100 0.007 0.000 1.115 92 T CB -0.463 68.409 68.868 0.007 0.000 0.939 92 T HN 0.510 nan 8.240 nan 0.000 0.462 93 G N 1.275 110.085 108.800 0.018 0.000 4.658 93 G HA2 0.522 4.482 3.960 0.000 0.000 0.279 93 G HA3 0.522 4.482 3.960 0.000 0.000 0.279 93 G C -0.553 174.346 174.900 -0.003 0.000 0.997 93 G CA -0.110 45.009 45.100 0.031 0.000 0.765 93 G HN 0.411 nan 8.290 nan 0.000 0.442 94 V N -0.020 119.882 119.914 -0.019 0.000 2.881 94 V HA 0.730 4.850 4.120 0.000 0.000 0.316 94 V C -0.560 175.503 176.094 -0.052 0.000 1.070 94 V CA -0.828 61.449 62.300 -0.037 0.000 0.976 94 V CB 2.129 33.942 31.823 -0.017 0.000 1.038 94 V HN 0.251 nan 8.190 nan 0.000 0.446 95 E N 2.695 122.856 120.200 -0.065 0.000 2.288 95 E HA 0.740 5.090 4.350 0.000 0.000 0.268 95 E C -1.460 175.116 176.600 -0.039 0.000 0.885 95 E CA -0.558 55.807 56.400 -0.058 0.000 0.767 95 E CB 1.739 31.387 29.700 -0.086 0.000 1.220 95 E HN 0.599 nan 8.360 nan 0.000 0.427 96 I N 0.515 121.067 120.570 -0.029 0.000 2.610 96 I HA 0.555 4.725 4.170 0.000 0.000 0.289 96 I C -0.744 175.363 176.117 -0.016 0.000 1.163 96 I CA -0.826 60.462 61.300 -0.020 0.000 1.044 96 I CB 1.456 39.448 38.000 -0.014 0.000 1.251 96 I HN 0.381 nan 8.210 nan 0.000 0.424 97 E N 4.963 125.155 120.200 -0.014 0.000 2.239 97 E HA 0.744 5.094 4.350 0.000 0.000 0.261 97 E C -0.940 175.656 176.600 -0.008 0.000 1.016 97 E CA -0.806 55.587 56.400 -0.011 0.000 0.882 97 E CB 2.717 32.411 29.700 -0.011 0.000 1.190 97 E HN 0.600 nan 8.360 nan 0.000 0.415 98 I N 1.022 121.588 120.570 -0.006 0.000 2.500 98 I HA 0.277 4.447 4.170 0.000 0.000 0.286 98 I C 0.052 176.166 176.117 -0.004 0.000 1.063 98 I CA -0.525 60.772 61.300 -0.005 0.000 1.062 98 I CB 1.313 39.311 38.000 -0.004 0.000 1.223 98 I HN 0.061 nan 8.210 nan 0.000 0.435 99 K N 2.535 122.933 120.400 -0.003 0.000 2.149 99 K HA 0.855 5.175 4.320 0.000 0.000 0.241 99 K C -0.796 175.803 176.600 -0.002 0.000 1.083 99 K CA -0.718 55.568 56.287 -0.002 0.000 0.885 99 K CB 2.055 34.553 32.500 -0.002 0.000 1.374 99 K HN 0.602 nan 8.250 nan 0.000 0.511 100 T N -1.683 112.870 114.554 -0.001 0.000 3.170 100 T HA 0.753 5.103 4.350 0.000 0.000 0.315 100 T C -0.196 174.503 174.700 -0.001 0.000 0.967 100 T CA -0.694 61.406 62.100 -0.001 0.000 1.024 100 T CB 0.341 69.208 68.868 -0.001 0.000 1.018 100 T HN 0.603 nan 8.240 nan 0.000 0.449 101 V N 0.000 119.914 119.914 -0.001 0.000 2.409 101 V HA 0.000 4.120 4.120 0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556