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 3ohc_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 3.873 124.443 120.570 -0.000 0.000 2.363 4 I HA 0.121 4.291 4.170 0.000 0.000 0.292 4 I C -0.027 176.089 176.117 -0.001 0.000 1.075 4 I CA -0.102 61.198 61.300 -0.001 0.000 1.333 4 I CB 0.602 38.602 38.000 -0.001 0.000 1.415 4 I HN 0.149 nan 8.210 nan 0.000 0.502 5 R N 7.122 127.622 120.500 -0.001 0.000 2.297 5 R HA 0.565 4.905 4.340 0.000 0.000 0.308 5 R C -0.871 175.428 176.300 -0.001 0.000 1.029 5 R CA -0.513 55.587 56.100 -0.001 0.000 0.929 5 R CB 0.884 31.184 30.300 -0.001 0.000 1.046 5 R HN 0.620 nan 8.270 nan 0.000 0.461 6 I N 0.736 121.306 120.570 -0.001 0.000 2.466 6 I HA 0.500 4.670 4.170 0.000 0.000 0.289 6 I C -0.883 175.233 176.117 -0.002 0.000 1.026 6 I CA -0.735 60.563 61.300 -0.002 0.000 1.078 6 I CB 1.957 39.956 38.000 -0.002 0.000 1.249 6 I HN 0.278 nan 8.210 nan 0.000 0.429 7 K N 5.637 126.034 120.400 -0.004 0.000 2.087 7 K HA 0.674 4.994 4.320 0.000 0.000 0.255 7 K C -1.117 175.479 176.600 -0.007 0.000 0.988 7 K CA -0.625 55.659 56.287 -0.005 0.000 0.915 7 K CB 1.928 34.423 32.500 -0.008 0.000 1.043 7 K HN 0.672 nan 8.250 nan 0.000 0.457 8 L N 3.031 124.252 121.223 -0.004 0.000 2.514 8 L HA 0.353 4.693 4.340 0.000 0.000 0.257 8 L C 0.187 177.053 176.870 -0.007 0.000 1.101 8 L CA -0.247 54.590 54.840 -0.005 0.000 0.911 8 L CB 1.329 43.392 42.059 0.006 0.000 1.162 8 L HN 0.395 nan 8.230 nan 0.000 0.477 9 R N 0.447 120.929 120.500 -0.031 0.000 2.523 9 R HA 0.921 5.261 4.340 0.000 0.000 0.229 9 R C 0.541 176.786 176.300 -0.092 0.000 1.265 9 R CA -0.273 55.793 56.100 -0.057 0.000 1.081 9 R CB 0.729 30.979 30.300 -0.083 0.000 1.540 9 R HN 0.576 nan 8.270 nan 0.000 0.560 10 G N -1.029 107.649 108.800 -0.204 0.000 2.250 10 G HA2 -0.107 3.853 3.960 0.000 0.000 0.196 10 G HA3 -0.107 3.853 3.960 0.000 0.000 0.196 10 G C -0.556 174.112 174.900 -0.386 0.000 1.308 10 G CA -0.513 44.402 45.100 -0.308 0.000 1.207 10 G HN 0.505 nan 8.290 nan 0.000 0.505 11 F N -0.503 119.507 119.950 0.101 0.000 1.901 11 F HA 0.362 4.889 4.527 0.000 0.000 0.224 11 F C 0.777 176.722 175.800 0.241 0.000 1.236 11 F CA -0.002 58.087 58.000 0.148 0.000 1.304 11 F CB 0.123 39.179 39.000 0.093 0.000 1.866 11 F HN 0.358 nan 8.300 nan 0.000 0.262 12 D N 0.964 121.578 120.400 0.356 0.000 2.548 12 D HA -0.073 4.567 4.640 0.000 0.000 0.231 12 D C 0.512 176.862 176.300 0.084 0.000 1.142 12 D CA 0.686 54.784 54.000 0.163 0.000 0.866 12 D CB 0.337 41.172 40.800 0.059 0.000 1.190 12 D HN 0.434 nan 8.370 nan 0.000 0.469 13 H N 1.889 120.890 119.070 -0.114 0.000 2.542 13 H HA 0.220 4.776 4.556 0.000 0.000 0.283 13 H C 0.807 176.064 175.328 -0.118 0.000 1.059 13 H CA -0.132 55.777 56.048 -0.232 0.000 1.162 13 H CB 0.430 29.835 29.762 -0.594 0.000 1.539 13 H HN 0.321 nan 8.280 nan 0.000 0.543 14 K N 1.316 121.499 120.400 -0.362 0.000 2.370 14 K HA 0.010 4.330 4.320 0.000 0.000 0.194 14 K C 1.808 178.345 176.600 -0.104 0.000 1.070 14 K CA 0.908 57.046 56.287 -0.248 0.000 0.998 14 K CB 0.640 32.972 32.500 -0.280 0.000 0.911 14 K HN 0.292 nan 8.250 nan 0.000 0.533 15 T N -0.858 113.653 114.554 -0.071 0.000 3.004 15 T HA -0.007 4.343 4.350 0.000 0.000 0.243 15 T C 1.708 176.406 174.700 -0.004 0.000 1.020 15 T CA -0.044 62.041 62.100 -0.025 0.000 1.145 15 T CB -0.230 68.634 68.868 -0.006 0.000 0.876 15 T HN 0.068 nan 8.240 nan 0.000 0.449 16 L N 1.556 122.787 121.223 0.013 0.000 2.456 16 L HA 0.059 4.399 4.340 0.000 0.000 0.224 16 L C 1.380 178.265 176.870 0.026 0.000 1.148 16 L CA 1.965 56.824 54.840 0.031 0.000 0.825 16 L CB -0.931 41.169 42.059 0.068 0.000 0.937 16 L HN 0.382 nan 8.230 nan 0.000 0.450 17 D N -1.056 119.352 120.400 0.015 0.000 2.338 17 D HA 0.069 4.709 4.640 0.000 0.000 0.208 17 D C 2.139 178.443 176.300 0.007 0.000 0.997 17 D CA 0.833 54.844 54.000 0.018 0.000 0.880 17 D CB 0.557 41.376 40.800 0.030 0.000 0.980 17 D HN 0.320 nan 8.370 nan 0.000 0.509 18 A N 0.109 122.927 122.820 -0.003 0.000 1.898 18 A HA -0.043 4.277 4.320 0.000 0.000 0.214 18 A C 2.053 179.636 177.584 -0.001 0.000 1.183 18 A CA 1.427 53.461 52.037 -0.005 0.000 0.622 18 A CB -0.483 18.510 19.000 -0.012 0.000 0.824 18 A HN 0.280 nan 8.150 nan 0.000 0.444 19 S N -0.994 114.706 115.700 0.000 0.000 2.631 19 S HA 0.487 4.957 4.470 0.000 0.000 0.217 19 S C 1.192 175.794 174.600 0.003 0.000 0.958 19 S CA 0.570 58.771 58.200 0.001 0.000 0.920 19 S CB 0.244 63.444 63.200 0.000 0.000 0.776 19 S HN 0.754 nan 8.310 nan 0.000 0.517 20 A N 0.673 123.497 122.820 0.006 0.000 2.259 20 A HA 0.354 4.674 4.320 0.000 0.000 0.213 20 A C 1.853 179.441 177.584 0.007 0.000 1.209 20 A CA -0.011 52.031 52.037 0.008 0.000 0.910 20 A CB -0.068 18.940 19.000 0.014 0.000 0.946 20 A HN 0.477 nan 8.150 nan 0.000 0.497 21 Q N -0.531 119.273 119.800 0.006 0.000 2.356 21 Q HA 0.074 4.414 4.340 0.000 0.000 0.205 21 Q C 1.646 177.647 176.000 0.003 0.000 0.901 21 Q CA 0.209 56.015 55.803 0.005 0.000 0.938 21 Q CB 0.172 28.913 28.738 0.005 0.000 1.081 21 Q HN 0.374 nan 8.270 nan 0.000 0.517 22 K N 1.047 121.448 120.400 0.002 0.000 2.098 22 K HA 0.023 4.343 4.320 0.000 0.000 0.203 22 K C 1.337 177.938 176.600 0.001 0.000 1.051 22 K CA 0.610 56.897 56.287 0.001 0.000 0.957 22 K CB 0.009 32.509 32.500 -0.000 0.000 0.738 22 K HN 0.284 nan 8.250 nan 0.000 0.447 23 I N 1.465 122.035 120.570 0.001 0.000 3.535 23 I HA -0.087 4.083 4.170 0.000 0.000 0.307 23 I C 1.250 177.367 176.117 0.002 0.000 1.200 23 I CA 0.034 61.334 61.300 0.001 0.000 1.193 23 I CB 0.057 38.057 38.000 0.001 0.000 1.003 23 I HN -0.168 nan 8.210 nan 0.000 0.505 24 V N 0.069 119.984 119.914 0.002 0.000 3.251 24 V HA 0.020 4.140 4.120 0.000 0.000 0.239 24 V C 1.876 177.971 176.094 0.002 0.000 1.332 24 V CA 0.616 62.917 62.300 0.002 0.000 1.224 24 V CB 0.520 32.345 31.823 0.003 0.000 1.004 24 V HN 0.348 nan 8.190 nan 0.000 0.464 25 E N 0.887 121.088 120.200 0.001 0.000 2.400 25 E HA 0.184 4.534 4.350 0.000 0.000 0.195 25 E C 1.657 178.257 176.600 0.001 0.000 1.012 25 E CA 0.849 57.250 56.400 0.001 0.000 0.875 25 E CB 0.192 29.892 29.700 0.001 0.000 0.859 25 E HN 0.498 nan 8.360 nan 0.000 0.498 26 A N 0.609 123.429 122.820 0.000 0.000 2.348 26 A HA 0.468 4.788 4.320 0.000 0.000 0.224 26 A C 1.772 179.356 177.584 0.000 0.000 1.227 26 A CA 0.437 52.474 52.037 0.000 0.000 0.885 26 A CB 0.265 19.265 19.000 -0.000 0.000 0.933 26 A HN 0.197 nan 8.150 nan 0.000 0.506 27 A N -0.452 122.368 122.820 0.000 0.000 2.229 27 A HA 0.218 4.538 4.320 0.000 0.000 0.211 27 A C 1.901 179.485 177.584 0.000 0.000 1.193 27 A CA 0.085 52.122 52.037 0.000 0.000 0.879 27 A CB -0.048 18.952 19.000 0.000 0.000 0.911 27 A HN 0.370 nan 8.150 nan 0.000 0.492 28 R N -0.252 120.249 120.500 0.001 0.000 2.200 28 R HA 0.055 4.395 4.340 0.000 0.000 0.208 28 R C 2.092 178.393 176.300 0.000 0.000 1.033 28 R CA 0.947 57.047 56.100 0.001 0.000 1.000 28 R CB -0.068 30.232 30.300 0.001 0.000 0.906 28 R HN 0.462 nan 8.270 nan 0.000 0.462 29 R N 1.179 121.680 120.500 0.000 0.000 2.297 29 R HA 0.006 4.346 4.340 0.000 0.000 0.197 29 R C 1.132 177.432 176.300 -0.000 0.000 0.943 29 R CA 1.134 57.234 56.100 0.000 0.000 1.038 29 R CB 0.289 30.589 30.300 0.000 0.000 0.957 29 R HN 0.122 nan 8.270 nan 0.000 0.484 30 S N -1.776 113.924 115.700 -0.000 0.000 2.540 30 S HA 0.367 4.837 4.470 0.000 0.000 0.218 30 S C 0.789 175.389 174.600 -0.000 0.000 0.977 30 S CA 0.040 58.240 58.200 -0.000 0.000 0.918 30 S CB 1.109 64.309 63.200 -0.000 0.000 0.806 30 S HN 0.516 nan 8.310 nan 0.000 0.496 31 G N 1.283 110.083 108.800 0.000 0.000 2.350 31 G HA2 0.384 4.344 3.960 0.000 0.000 0.085 31 G HA3 0.384 4.344 3.960 0.000 0.000 0.085 31 G C -0.145 174.755 174.900 0.000 0.000 1.159 31 G CA -0.274 44.827 45.100 0.000 0.000 1.146 31 G HN 0.911 nan 8.290 nan 0.000 0.449 32 A N 0.015 122.835 122.820 0.000 0.000 2.433 32 A HA 0.518 4.838 4.320 0.000 0.000 0.250 32 A C 0.736 178.320 177.584 0.000 0.000 1.113 32 A CA 0.922 52.959 52.037 0.000 0.000 0.794 32 A CB -0.272 18.728 19.000 0.000 0.000 1.067 32 A HN 0.719 nan 8.150 nan 0.000 0.510 33 Q N -1.290 118.510 119.800 0.001 0.000 2.417 33 Q HA 0.454 4.794 4.340 0.000 0.000 0.241 33 Q C -1.115 174.886 176.000 0.001 0.000 1.008 33 Q CA -0.017 55.786 55.803 0.001 0.000 0.901 33 Q CB 1.042 29.781 28.738 0.001 0.000 1.259 33 Q HN 0.454 nan 8.270 nan 0.000 0.489 34 V N 1.872 121.787 119.914 0.001 0.000 2.524 34 V HA 0.118 4.238 4.120 0.000 0.000 0.297 34 V C -0.401 175.694 176.094 0.002 0.000 1.035 34 V CA -0.874 61.427 62.300 0.001 0.000 0.867 34 V CB 1.659 33.483 31.823 0.001 0.000 1.004 34 V HN 0.898 nan 8.190 nan 0.000 0.426 35 S N 3.623 119.324 115.700 0.002 0.000 2.555 35 S HA 0.303 4.773 4.470 0.000 0.000 0.293 35 S C 0.924 175.526 174.600 0.003 0.000 1.248 35 S CA 0.101 58.303 58.200 0.003 0.000 1.096 35 S CB 0.587 63.789 63.200 0.002 0.000 0.881 35 S HN 1.255 nan 8.310 nan 0.000 0.498 36 G N 3.440 112.243 108.800 0.003 0.000 2.680 36 G HA2 0.280 4.240 3.960 0.000 0.000 0.274 36 G HA3 0.280 4.240 3.960 0.000 0.000 0.274 36 G C -2.636 172.267 174.900 0.006 0.000 1.292 36 G CA -1.324 43.779 45.100 0.004 0.000 1.007 36 G HN 0.616 nan 8.290 nan 0.000 0.578 37 P HA 0.132 nan 4.420 nan 0.000 0.263 37 P C 0.035 177.342 177.300 0.010 0.000 1.247 37 P CA 0.296 63.401 63.100 0.009 0.000 0.876 37 P CB -0.097 31.610 31.700 0.011 0.000 0.928 38 I N 2.513 123.090 120.570 0.010 0.000 2.315 38 I HA 0.546 4.716 4.170 0.000 0.000 0.291 38 I C -2.495 173.631 176.117 0.015 0.000 1.006 38 I CA -3.086 58.221 61.300 0.011 0.000 1.265 38 I CB 1.986 39.990 38.000 0.008 0.000 1.387 38 I HN 0.077 nan 8.210 nan 0.000 0.475 39 P HA 0.298 nan 4.420 nan 0.000 0.284 39 P C -0.454 176.858 177.300 0.021 0.000 1.432 39 P CA -0.377 62.737 63.100 0.024 0.000 0.929 39 P CB 1.035 32.747 31.700 0.020 0.000 1.158 40 L N 3.439 124.676 121.223 0.023 0.000 2.454 40 L HA 0.722 5.062 4.340 0.000 0.000 0.256 40 L C -2.059 174.823 176.870 0.020 0.000 1.136 40 L CA -2.521 52.329 54.840 0.017 0.000 0.804 40 L CB -0.688 41.379 42.059 0.013 0.000 1.181 40 L HN 0.108 nan 8.230 nan 0.000 0.469 41 P HA 0.008 nan 4.420 nan 0.000 0.262 41 P C -0.549 176.752 177.300 0.001 0.000 1.182 41 P CA 0.096 63.199 63.100 0.005 0.000 0.761 41 P CB 0.271 31.970 31.700 -0.002 0.000 0.795 42 T N 5.274 119.826 114.554 -0.004 0.000 2.752 42 T HA 0.132 4.482 4.350 0.000 0.000 0.295 42 T C 0.690 175.350 174.700 -0.067 0.000 0.923 42 T CA -0.343 61.729 62.100 -0.045 0.000 1.112 42 T CB -0.042 68.782 68.868 -0.072 0.000 0.884 42 T HN 0.157 nan 8.240 nan 0.000 0.525 43 R N 3.470 123.935 120.500 -0.059 0.000 2.242 43 R HA 0.293 4.633 4.340 0.000 0.000 0.334 43 R C -0.315 175.954 176.300 -0.052 0.000 1.071 43 R CA -0.216 55.860 56.100 -0.040 0.000 0.922 43 R CB 0.329 30.621 30.300 -0.014 0.000 1.023 43 R HN 0.383 nan 8.270 nan 0.000 0.458 44 V N 4.105 123.982 119.914 -0.062 0.000 2.743 44 V HA 0.421 4.541 4.120 0.000 0.000 0.301 44 V C 0.814 176.865 176.094 -0.072 0.000 1.057 44 V CA -0.673 61.577 62.300 -0.084 0.000 1.006 44 V CB 1.648 33.407 31.823 -0.105 0.000 1.024 44 V HN 0.511 nan 8.190 nan 0.000 0.473 45 R N 2.879 123.311 120.500 -0.113 0.000 2.680 45 R HA 0.386 4.726 4.340 0.000 0.000 0.278 45 R C -0.915 175.149 176.300 -0.394 0.000 1.582 45 R CA -0.409 55.620 56.100 -0.118 0.000 1.177 45 R CB 1.345 31.664 30.300 0.031 0.000 1.232 45 R HN 0.679 nan 8.270 nan 0.000 0.528 46 R N 2.953 123.224 120.500 -0.381 0.000 2.265 46 R HA 0.408 4.748 4.340 0.000 0.000 0.328 46 R C -0.615 175.432 176.300 -0.421 0.000 0.969 46 R CA -0.461 55.292 56.100 -0.579 0.000 0.832 46 R CB 0.870 30.907 30.300 -0.438 0.000 1.139 46 R HN 0.170 nan 8.270 nan 0.000 0.457 47 F N -0.812 119.125 119.950 -0.021 0.000 2.532 47 F HA 0.562 5.089 4.527 0.000 0.000 0.321 47 F C -0.097 175.722 175.800 0.033 0.000 1.089 47 F CA -1.211 56.799 58.000 0.016 0.000 0.926 47 F CB 1.444 40.471 39.000 0.044 0.000 1.168 47 F HN 0.110 nan 8.300 nan 0.000 0.459 48 T N 2.514 117.214 114.554 0.244 0.000 2.823 48 T HA 0.671 5.021 4.350 0.000 0.000 0.279 48 T C -0.842 173.922 174.700 0.107 0.000 0.998 48 T CA -0.630 61.575 62.100 0.174 0.000 0.994 48 T CB 1.881 70.848 68.868 0.165 0.000 0.960 48 T HN 0.550 nan 8.240 nan 0.000 0.448 49 V N 4.330 124.266 119.914 0.036 0.000 2.588 49 V HA 0.365 4.485 4.120 0.000 0.000 0.304 49 V C -0.287 175.799 176.094 -0.013 0.000 1.042 49 V CA -1.101 61.216 62.300 0.028 0.000 0.877 49 V CB 1.863 33.724 31.823 0.063 0.000 0.996 49 V HN 0.760 nan 8.190 nan 0.000 0.425 50 I N 4.859 125.433 120.570 0.006 0.000 2.574 50 I HA 0.186 4.356 4.170 0.000 0.000 0.291 50 I C 1.797 177.922 176.117 0.014 0.000 1.131 50 I CA 0.484 61.787 61.300 0.005 0.000 1.352 50 I CB -0.817 37.196 38.000 0.022 0.000 1.431 50 I HN 0.724 nan 8.210 nan 0.000 0.543 51 R N 4.083 124.576 120.500 -0.012 0.000 2.178 51 R HA -0.167 4.173 4.340 0.000 0.000 0.257 51 R C 1.217 177.519 176.300 0.005 0.000 1.163 51 R CA 1.446 57.540 56.100 -0.010 0.000 0.981 51 R CB -0.229 30.049 30.300 -0.036 0.000 0.878 51 R HN 0.798 nan 8.270 nan 0.000 0.454 52 G N 1.107 109.915 108.800 0.014 0.000 2.380 52 G HA2 0.160 4.120 3.960 0.000 0.000 0.262 52 G HA3 0.160 4.120 3.960 0.000 0.000 0.262 52 G C -1.663 173.307 174.900 0.117 0.000 1.243 52 G CA -1.084 44.038 45.100 0.036 0.000 0.865 52 G HN 0.090 nan 8.290 nan 0.000 0.513 53 P HA -0.007 nan 4.420 nan 0.000 0.242 53 P C 0.284 177.742 177.300 0.264 0.000 1.197 53 P CA 0.489 63.678 63.100 0.148 0.000 0.765 53 P CB 0.305 32.069 31.700 0.107 0.000 0.936 54 F N 1.032 121.046 119.950 0.107 0.000 2.071 54 F HA 0.438 4.965 4.527 0.000 0.000 0.206 54 F C -0.105 175.757 175.800 0.102 0.000 1.258 54 F CA -0.382 57.684 58.000 0.110 0.000 1.283 54 F CB 0.278 39.361 39.000 0.138 0.000 1.834 54 F HN -0.458 nan 8.300 nan 0.000 0.216 55 K N 1.200 121.518 120.400 -0.137 0.000 2.687 55 K HA 0.290 4.610 4.320 0.000 0.000 0.197 55 K C -1.671 174.706 176.600 -0.371 0.000 1.049 55 K CA -0.184 55.865 56.287 -0.396 0.000 1.030 55 K CB 0.525 32.566 32.500 -0.765 0.000 1.261 55 K HN 0.407 nan 8.250 nan 0.000 0.565 56 H N 2.017 121.057 119.070 -0.050 0.000 2.596 56 H HA 0.101 4.657 4.556 0.000 0.000 0.240 56 H C 0.207 175.516 175.328 -0.030 0.000 1.406 56 H CA -0.532 55.504 56.048 -0.019 0.000 1.504 56 H CB 0.958 30.730 29.762 0.016 0.000 1.688 56 H HN 0.193 nan 8.280 nan 0.000 0.546 57 K N 0.574 120.983 120.400 0.015 0.000 2.442 57 K HA -0.073 4.247 4.320 0.000 0.000 0.199 57 K C 0.189 176.792 176.600 0.006 0.000 1.044 57 K CA 0.922 57.208 56.287 -0.002 0.000 0.941 57 K CB 0.283 32.766 32.500 -0.029 0.000 0.759 57 K HN 0.576 nan 8.250 nan 0.000 0.472 58 D N -0.476 119.940 120.400 0.026 0.000 2.530 58 D HA -0.009 4.631 4.640 0.000 0.000 0.282 58 D C -0.070 176.228 176.300 -0.003 0.000 1.204 58 D CA -0.053 53.951 54.000 0.007 0.000 1.093 58 D CB 0.116 40.924 40.800 0.014 0.000 1.154 58 D HN -0.016 nan 8.370 nan 0.000 0.593 59 S N -0.108 115.579 115.700 -0.023 0.000 3.399 59 S HA -0.282 4.188 4.470 0.000 0.000 0.175 59 S C 0.366 174.928 174.600 -0.064 0.000 0.443 59 S CA 0.509 58.681 58.200 -0.048 0.000 1.391 59 S CB -1.397 61.782 63.200 -0.034 0.000 0.864 59 S HN 0.484 nan 8.310 nan 0.000 0.289 60 R N 0.271 120.715 120.500 -0.093 0.000 2.549 60 R HA 0.664 5.004 4.340 0.000 0.000 0.259 60 R C -0.111 176.073 176.300 -0.194 0.000 1.095 60 R CA -1.042 54.992 56.100 -0.111 0.000 1.148 60 R CB 0.754 30.997 30.300 -0.095 0.000 1.181 60 R HN 0.568 nan 8.270 nan 0.000 0.571 61 E N 0.592 120.665 120.200 -0.211 0.000 2.222 61 E HA 0.226 4.576 4.350 0.000 0.000 0.267 61 E C -1.394 174.939 176.600 -0.445 0.000 0.884 61 E CA -0.811 55.389 56.400 -0.333 0.000 0.764 61 E CB 1.370 30.912 29.700 -0.264 0.000 1.169 61 E HN 0.832 nan 8.360 nan 0.000 0.413 62 H N 1.750 120.501 119.070 -0.532 0.000 2.768 62 H HA 0.546 5.102 4.556 0.000 0.000 0.371 62 H C -1.286 173.642 175.328 -0.665 0.000 1.151 62 H CA -1.027 54.680 56.048 -0.569 0.000 1.165 62 H CB 1.051 30.668 29.762 -0.241 0.000 1.722 62 H HN 0.181 nan 8.280 nan 0.000 0.543 63 F N 0.261 120.264 119.950 0.088 0.000 2.575 63 F HA 0.308 4.835 4.527 0.000 0.000 0.330 63 F C 0.261 175.834 175.800 -0.378 0.000 1.056 63 F CA -1.078 56.883 58.000 -0.066 0.000 0.964 63 F CB 1.841 40.870 39.000 0.049 0.000 1.258 63 F HN 0.721 nan 8.300 nan 0.000 0.484 64 E N 0.425 120.558 120.200 -0.111 0.000 2.249 64 E HA 0.691 5.041 4.350 0.000 0.000 0.263 64 E C -1.828 174.634 176.600 -0.229 0.000 0.950 64 E CA -1.049 55.181 56.400 -0.283 0.000 0.827 64 E CB 2.487 32.073 29.700 -0.189 0.000 1.220 64 E HN 0.484 nan 8.360 nan 0.000 0.411 65 L N 1.769 122.844 121.223 -0.247 0.000 2.442 65 L HA 0.357 4.697 4.340 0.000 0.000 0.261 65 L C -0.986 175.819 176.870 -0.109 0.000 1.000 65 L CA -0.389 54.347 54.840 -0.173 0.000 0.882 65 L CB 1.038 43.057 42.059 -0.066 0.000 1.207 65 L HN 0.535 nan 8.230 nan 0.000 0.443 66 R N 2.924 123.354 120.500 -0.115 0.000 2.220 66 R HA 0.357 4.697 4.340 0.000 0.000 0.340 66 R C -0.443 175.808 176.300 -0.082 0.000 1.076 66 R CA -0.237 55.756 56.100 -0.180 0.000 0.920 66 R CB 0.443 30.587 30.300 -0.261 0.000 1.062 66 R HN 0.509 nan 8.270 nan 0.000 0.469 67 T N 3.857 118.395 114.554 -0.027 0.000 2.997 67 T HA 0.114 4.464 4.350 0.000 0.000 0.311 67 T C -0.355 174.298 174.700 -0.079 0.000 1.079 67 T CA -0.510 61.636 62.100 0.077 0.000 0.982 67 T CB -0.178 68.738 68.868 0.081 0.000 1.032 67 T HN 0.428 nan 8.240 nan 0.000 0.581 68 H N 2.834 121.977 119.070 0.121 0.000 3.109 68 H HA 0.198 4.754 4.556 0.000 0.000 0.266 68 H C 0.819 176.171 175.328 0.040 0.000 1.334 68 H CA -0.439 55.653 56.048 0.073 0.000 1.456 68 H CB -0.063 29.758 29.762 0.098 0.000 1.587 68 H HN 0.352 nan 8.280 nan 0.000 0.500 69 N N 2.934 121.691 118.700 0.094 0.000 2.453 69 N HA 0.185 4.925 4.740 0.000 0.000 0.253 69 N C 0.043 175.590 175.510 0.062 0.000 1.252 69 N CA 0.226 53.309 53.050 0.055 0.000 0.917 69 N CB 1.066 39.567 38.487 0.024 0.000 1.117 69 N HN 0.578 nan 8.380 nan 0.000 0.442 70 R N 1.014 121.538 120.500 0.040 0.000 2.566 70 R HA 0.413 4.753 4.340 0.000 0.000 0.271 70 R C -1.745 174.566 176.300 0.019 0.000 1.071 70 R CA -0.653 55.467 56.100 0.033 0.000 0.915 70 R CB 1.038 31.361 30.300 0.038 0.000 1.228 70 R HN 0.317 nan 8.270 nan 0.000 0.449 71 L N 3.700 124.932 121.223 0.015 0.000 2.346 71 L HA 0.650 4.990 4.340 0.000 0.000 0.276 71 L C -1.285 175.590 176.870 0.008 0.000 1.006 71 L CA -0.610 54.236 54.840 0.009 0.000 0.817 71 L CB 2.317 44.380 42.059 0.008 0.000 1.272 71 L HN 0.387 nan 8.230 nan 0.000 0.421 72 V N 2.399 122.317 119.914 0.005 0.000 2.668 72 V HA 0.526 4.646 4.120 0.000 0.000 0.304 72 V C -1.330 174.765 176.094 0.003 0.000 1.071 72 V CA -0.785 61.517 62.300 0.004 0.000 0.894 72 V CB 2.014 33.840 31.823 0.004 0.000 1.008 72 V HN 0.570 nan 8.190 nan 0.000 0.425 73 D N 4.054 124.455 120.400 0.002 0.000 2.375 73 D HA 0.564 5.204 4.640 0.000 0.000 0.247 73 D C -0.462 175.839 176.300 0.001 0.000 1.061 73 D CA -0.251 53.750 54.000 0.002 0.000 0.834 73 D CB 2.077 42.878 40.800 0.002 0.000 1.247 73 D HN 0.552 nan 8.370 nan 0.000 0.489 74 I N 1.701 122.271 120.570 0.001 0.000 2.354 74 I HA 0.319 4.489 4.170 0.000 0.000 0.292 74 I C 1.491 177.609 176.117 0.000 0.000 0.989 74 I CA -0.706 60.594 61.300 0.001 0.000 1.188 74 I CB 1.264 39.264 38.000 0.000 0.000 1.342 74 I HN 0.467 nan 8.210 nan 0.000 0.457 75 I N 3.076 123.646 120.570 0.001 0.000 2.252 75 I HA -0.017 4.153 4.170 0.000 0.000 0.245 75 I C 0.376 176.493 176.117 0.000 0.000 1.102 75 I CA 1.242 62.543 61.300 0.000 0.000 1.385 75 I CB -0.166 37.835 38.000 0.001 0.000 1.064 75 I HN 0.724 nan 8.210 nan 0.000 0.414 76 N N 1.379 120.079 118.700 0.000 0.000 2.296 76 N HA 0.426 5.166 4.740 0.000 0.000 0.294 76 N C -2.762 172.748 175.510 -0.000 0.000 1.033 76 N CA -2.241 50.809 53.050 0.000 0.000 0.839 76 N CB 2.014 40.501 38.487 0.000 0.000 1.395 76 N HN -0.042 nan 8.380 nan 0.000 0.479 77 P HA 0.147 nan 4.420 nan 0.000 0.247 77 P C -0.941 176.358 177.300 -0.000 0.000 1.756 77 P CA -0.199 62.901 63.100 -0.000 0.000 1.117 77 P CB -0.203 31.497 31.700 -0.000 0.000 1.869 78 N N 2.469 121.169 118.700 -0.000 0.000 2.415 78 N HA 0.060 4.800 4.740 0.000 0.000 0.248 78 N C 1.250 176.759 175.510 -0.000 0.000 1.271 78 N CA -0.319 52.731 53.050 -0.000 0.000 0.913 78 N CB 0.993 39.479 38.487 -0.000 0.000 1.129 78 N HN 0.170 nan 8.380 nan 0.000 0.444 79 R N 1.210 121.710 120.500 -0.000 0.000 2.299 79 R HA -0.012 4.328 4.340 0.000 0.000 0.197 79 R C 1.482 177.782 176.300 -0.001 0.000 0.971 79 R CA 0.462 56.562 56.100 -0.001 0.000 1.030 79 R CB -0.155 30.144 30.300 -0.001 0.000 0.932 79 R HN 0.519 nan 8.270 nan 0.000 0.477 80 K N 0.734 121.134 120.400 -0.000 0.000 2.021 80 K HA -0.054 4.266 4.320 0.000 0.000 0.205 80 K C 1.879 178.479 176.600 -0.001 0.000 1.047 80 K CA 2.036 58.322 56.287 -0.000 0.000 0.943 80 K CB -0.574 31.925 32.500 -0.000 0.000 0.725 80 K HN 0.132 nan 8.250 nan 0.000 0.439 81 T N -0.192 114.362 114.554 -0.001 0.000 2.788 81 T HA -0.097 4.253 4.350 0.000 0.000 0.268 81 T C 1.657 176.357 174.700 -0.001 0.000 1.044 81 T CA 1.227 63.326 62.100 -0.001 0.000 1.139 81 T CB -0.393 68.475 68.868 -0.001 0.000 0.867 81 T HN 0.104 nan 8.240 nan 0.000 0.454 82 I N 1.616 122.185 120.570 -0.001 0.000 3.083 82 I HA 0.083 4.253 4.170 0.000 0.000 0.273 82 I C 2.139 178.256 176.117 -0.001 0.000 1.297 82 I CA 0.934 62.234 61.300 -0.001 0.000 1.452 82 I CB -1.327 36.672 38.000 -0.001 0.000 1.078 82 I HN 0.543 nan 8.210 nan 0.000 0.484 83 E N -0.009 120.191 120.200 -0.001 0.000 2.447 83 E HA -0.062 4.288 4.350 0.000 0.000 0.204 83 E C 1.806 178.405 176.600 -0.001 0.000 0.977 83 E CA 0.095 56.494 56.400 -0.001 0.000 0.950 83 E CB 0.489 30.189 29.700 -0.001 0.000 0.975 83 E HN 0.307 nan 8.360 nan 0.000 0.496 84 Q N 0.053 119.853 119.800 -0.001 0.000 2.107 84 Q HA 0.101 4.441 4.340 0.000 0.000 0.195 84 Q C 2.059 178.059 176.000 -0.001 0.000 0.964 84 Q CA 0.996 56.798 55.803 -0.001 0.000 0.833 84 Q CB 0.165 28.902 28.738 -0.001 0.000 0.910 84 Q HN 0.236 nan 8.270 nan 0.000 0.465 85 L N -0.617 120.605 121.223 -0.001 0.000 2.068 85 L HA -0.002 4.338 4.340 0.000 0.000 0.204 85 L C 2.227 179.095 176.870 -0.002 0.000 1.076 85 L CA 0.811 55.651 54.840 -0.002 0.000 0.753 85 L CB -0.362 41.696 42.059 -0.001 0.000 0.910 85 L HN 0.313 nan 8.230 nan 0.000 0.439 86 M N 0.316 119.915 119.600 -0.002 0.000 2.446 86 M HA -0.138 4.342 4.480 0.000 0.000 0.263 86 M C 1.832 178.131 176.300 -0.002 0.000 1.066 86 M CA 1.924 57.222 55.300 -0.002 0.000 1.087 86 M CB -0.346 32.253 32.600 -0.002 0.000 1.406 86 M HN 0.373 nan 8.290 nan 0.000 0.459 87 T N -3.768 110.785 114.554 -0.002 0.000 2.958 87 T HA 0.213 4.564 4.350 0.000 0.000 0.256 87 T C 0.316 175.015 174.700 -0.002 0.000 0.983 87 T CA -0.348 61.751 62.100 -0.002 0.000 0.924 87 T CB -0.081 68.786 68.868 -0.001 0.000 1.136 87 T HN 0.178 nan 8.240 nan 0.000 0.506 88 L N 3.622 124.844 121.223 -0.002 0.000 2.449 88 L HA 0.441 4.781 4.340 0.000 0.000 0.255 88 L C -1.274 175.595 176.870 -0.002 0.000 1.167 88 L CA -0.379 54.460 54.840 -0.002 0.000 1.090 88 L CB -0.222 41.836 42.059 -0.002 0.000 1.385 88 L HN 0.130 nan 8.230 nan 0.000 0.411 89 D N 4.616 125.015 120.400 -0.002 0.000 2.427 89 D HA 0.261 4.901 4.640 0.000 0.000 0.226 89 D C -0.397 175.901 176.300 -0.003 0.000 1.076 89 D CA -0.127 53.872 54.000 -0.003 0.000 0.849 89 D CB 2.238 43.036 40.800 -0.003 0.000 1.052 89 D HN 0.199 nan 8.370 nan 0.000 0.515 90 L N 4.922 126.143 121.223 -0.003 0.000 2.625 90 L HA 0.271 4.611 4.340 0.000 0.000 0.255 90 L C -2.449 174.419 176.870 -0.002 0.000 1.493 90 L CA -1.286 53.553 54.840 -0.002 0.000 0.796 90 L CB 0.955 43.013 42.059 -0.002 0.000 1.064 90 L HN 0.088 nan 8.230 nan 0.000 0.516 91 P HA 0.259 nan 4.420 nan 0.000 0.285 91 P C 0.631 177.931 177.300 -0.000 0.000 1.448 91 P CA -0.262 62.836 63.100 -0.003 0.000 0.953 91 P CB 1.359 33.054 31.700 -0.007 0.000 1.175 92 T N 1.361 115.916 114.554 0.003 0.000 2.915 92 T HA 0.029 4.379 4.350 0.000 0.000 0.269 92 T C 1.126 175.834 174.700 0.013 0.000 1.071 92 T CA 1.785 63.889 62.100 0.006 0.000 1.132 92 T CB -0.356 68.516 68.868 0.006 0.000 0.878 92 T HN 0.515 nan 8.240 nan 0.000 0.479 93 G N 0.422 109.230 108.800 0.014 0.000 5.542 93 G HA2 0.467 4.427 3.960 0.000 0.000 0.207 93 G HA3 0.467 4.427 3.960 0.000 0.000 0.207 93 G C -0.628 174.273 174.900 0.001 0.000 0.764 93 G CA -0.261 44.852 45.100 0.022 0.000 0.692 93 G HN 0.401 nan 8.290 nan 0.000 0.330 94 V N -0.104 119.804 119.914 -0.011 0.000 3.019 94 V HA 0.787 4.907 4.120 0.000 0.000 0.317 94 V C -0.497 175.574 176.094 -0.038 0.000 1.094 94 V CA -0.843 61.442 62.300 -0.025 0.000 1.000 94 V CB 2.203 34.021 31.823 -0.009 0.000 1.060 94 V HN 0.250 nan 8.190 nan 0.000 0.443 95 E N 2.189 122.360 120.200 -0.048 0.000 2.312 95 E HA 0.727 5.077 4.350 0.000 0.000 0.267 95 E C -1.430 175.152 176.600 -0.031 0.000 0.894 95 E CA -0.557 55.816 56.400 -0.045 0.000 0.773 95 E CB 1.781 31.440 29.700 -0.068 0.000 1.241 95 E HN 0.592 nan 8.360 nan 0.000 0.432 96 I N 0.754 121.310 120.570 -0.024 0.000 2.590 96 I HA 0.491 4.661 4.170 0.000 0.000 0.283 96 I C -0.741 175.367 176.117 -0.014 0.000 1.154 96 I CA -0.797 60.493 61.300 -0.016 0.000 1.067 96 I CB 1.096 39.090 38.000 -0.011 0.000 1.243 96 I HN 0.352 nan 8.210 nan 0.000 0.451 97 E N 5.092 125.284 120.200 -0.014 0.000 2.314 97 E HA 0.711 5.061 4.350 0.000 0.000 0.262 97 E C -0.772 175.823 176.600 -0.008 0.000 1.093 97 E CA -0.683 55.710 56.400 -0.011 0.000 0.908 97 E CB 2.551 32.244 29.700 -0.012 0.000 1.091 97 E HN 0.615 nan 8.360 nan 0.000 0.425 98 I N 1.280 121.846 120.570 -0.006 0.000 2.534 98 I HA 0.236 4.406 4.170 0.000 0.000 0.286 98 I C -0.114 176.001 176.117 -0.004 0.000 1.094 98 I CA -0.516 60.781 61.300 -0.005 0.000 1.055 98 I CB 1.346 39.344 38.000 -0.004 0.000 1.225 98 I HN 0.039 nan 8.210 nan 0.000 0.435 99 K N 2.560 122.958 120.400 -0.003 0.000 2.261 99 K HA 0.857 5.177 4.320 0.000 0.000 0.242 99 K C -0.712 175.887 176.600 -0.002 0.000 1.083 99 K CA -0.771 55.514 56.287 -0.003 0.000 0.880 99 K CB 2.261 34.759 32.500 -0.003 0.000 1.353 99 K HN 0.600 nan 8.250 nan 0.000 0.486 100 T N -1.919 112.634 114.554 -0.002 0.000 2.930 100 T HA 0.775 5.125 4.350 0.000 0.000 0.313 100 T C -0.077 174.622 174.700 -0.001 0.000 1.019 100 T CA -0.704 61.395 62.100 -0.001 0.000 1.004 100 T CB 0.338 69.206 68.868 -0.001 0.000 0.987 100 T HN 0.597 nan 8.240 nan 0.000 0.456 101 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