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 1mjl_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEWSGEYISP YAEHGKKSEQ VKKITVSIPL KVLKILTDER TRRKVNNLRH DATA SEQUENCE ATNSELLCEA FLHAFTGQPL PDDADLRKER SDEIPEAAKE IMREMGINPE DATA SEQUENCE TWEY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.578 177.584 -0.010 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 2 E N 1.222 121.424 120.200 0.003 0.000 2.277 2 E HA 0.428 4.800 4.350 0.038 0.000 0.274 2 E C -0.122 176.527 176.600 0.082 0.000 1.022 2 E CA -0.595 55.832 56.400 0.044 0.000 0.853 2 E CB 0.818 30.539 29.700 0.035 0.000 1.086 2 E HN 0.709 nan 8.360 nan 0.000 0.397 3 W N 2.928 124.183 121.300 -0.076 0.000 2.391 3 W HA -0.091 4.590 4.660 0.034 0.000 0.339 3 W C 1.273 177.746 176.519 -0.078 0.000 1.252 3 W CA 0.577 57.873 57.345 -0.081 0.000 1.304 3 W CB 0.497 29.914 29.460 -0.072 0.000 1.179 3 W HN 0.677 nan 8.180 nan 0.000 0.567 4 S N 3.528 118.896 115.700 -0.553 0.000 2.447 4 S HA 0.044 4.537 4.470 0.038 0.000 0.233 4 S C 1.685 175.686 174.600 -0.999 0.000 1.006 4 S CA 0.968 58.805 58.200 -0.604 0.000 0.957 4 S CB -0.527 62.444 63.200 -0.381 0.000 0.773 4 S HN 1.822 nan 8.310 nan 0.000 0.507 5 G N 0.751 108.272 108.800 -2.132 0.000 2.175 5 G HA2 -0.242 3.740 3.960 0.038 0.000 0.244 5 G HA3 -0.242 3.740 3.960 0.038 0.000 0.244 5 G C -0.223 173.802 174.900 -1.457 0.000 0.982 5 G CA 0.109 43.955 45.100 -2.091 0.000 0.641 5 G HN 0.619 nan 8.290 nan 0.000 0.527 6 E N 0.558 120.158 120.200 -0.999 0.000 1.861 6 E HA 0.352 4.725 4.350 0.038 0.000 0.263 6 E C -0.038 176.624 176.600 0.103 0.000 1.137 6 E CA -0.824 55.292 56.400 -0.473 0.000 0.944 6 E CB 0.193 29.849 29.700 -0.074 0.000 1.092 6 E HN 0.437 nan 8.360 nan 0.000 0.420 7 Y N 3.212 123.497 120.300 -0.026 0.000 2.620 7 Y HA 0.034 4.605 4.550 0.034 0.000 0.330 7 Y C -0.312 175.864 175.900 0.461 0.000 1.186 7 Y CA 0.396 58.707 58.100 0.352 0.000 1.467 7 Y CB 0.295 38.839 38.460 0.140 0.000 1.262 7 Y HN 0.342 nan 8.280 nan 0.000 0.550 8 I N 5.808 126.133 120.570 -0.408 0.000 2.436 8 I HA 0.146 4.338 4.170 0.038 0.000 0.289 8 I C -0.272 175.388 176.117 -0.762 0.000 1.010 8 I CA -0.833 60.291 61.300 -0.294 0.000 1.098 8 I CB 1.766 39.713 38.000 -0.088 0.000 1.266 8 I HN 0.535 nan 8.210 nan 0.000 0.434 9 S N 6.889 122.359 115.700 -0.384 0.000 2.531 9 S HA 0.260 4.752 4.470 0.038 0.000 0.279 9 S C -1.703 172.688 174.600 -0.348 0.000 1.305 9 S CA -0.875 57.144 58.200 -0.303 0.000 1.058 9 S CB 0.726 64.062 63.200 0.226 0.000 0.899 9 S HN 0.398 nan 8.310 nan 0.000 0.493 10 P HA 0.178 nan 4.420 nan 0.000 0.249 10 P C -1.047 175.984 177.300 -0.448 0.000 1.229 10 P CA 0.335 63.089 63.100 -0.576 0.000 0.788 10 P CB 0.038 31.271 31.700 -0.777 0.000 1.072 11 Y N -0.176 120.128 120.300 0.008 0.000 2.457 11 Y HA 0.617 5.187 4.550 0.034 0.000 0.333 11 Y C 0.856 176.811 175.900 0.092 0.000 1.119 11 Y CA -2.591 55.538 58.100 0.048 0.000 1.143 11 Y CB 0.503 38.988 38.460 0.043 0.000 1.230 11 Y HN -0.260 nan 8.280 nan 0.000 0.469 12 A N 2.248 125.230 122.820 0.270 0.000 2.922 12 A HA 0.297 4.639 4.320 0.038 0.000 0.298 12 A C -0.066 177.640 177.584 0.203 0.000 1.588 12 A CA -0.209 51.938 52.037 0.182 0.000 1.288 12 A CB -0.639 18.439 19.000 0.132 0.000 1.130 12 A HN 0.659 nan 8.150 nan 0.000 0.557 13 E N 1.205 121.543 120.200 0.230 0.000 2.244 13 E HA 0.283 4.655 4.350 0.038 0.000 0.260 13 E C -0.651 176.092 176.600 0.239 0.000 0.884 13 E CA -0.322 56.211 56.400 0.221 0.000 0.777 13 E CB 0.868 30.722 29.700 0.257 0.000 1.197 13 E HN 0.841 nan 8.360 nan 0.000 0.416 14 H N 2.469 121.581 119.070 0.070 0.000 2.237 14 H HA 0.302 4.849 4.556 -0.016 0.000 0.187 14 H C 0.115 175.459 175.328 0.025 0.000 0.879 14 H CA 0.898 56.970 56.048 0.040 0.000 0.932 14 H CB 1.751 31.533 29.762 0.033 0.000 1.159 14 H HN 0.668 nan 8.280 nan 0.000 0.388 15 G N 1.641 110.447 108.800 0.011 0.000 2.306 15 G HA2 -0.069 3.914 3.960 0.038 0.000 0.340 15 G HA3 -0.069 3.914 3.960 0.038 0.000 0.340 15 G C -1.109 173.795 174.900 0.007 0.000 1.630 15 G CA -0.727 44.341 45.100 -0.054 0.000 0.937 15 G HN 0.085 nan 8.290 nan 0.000 0.693 16 K N 1.371 121.775 120.400 0.007 0.000 2.086 16 K HA 0.079 4.422 4.320 0.038 0.000 0.215 16 K C 0.828 177.440 176.600 0.020 0.000 1.207 16 K CA 0.916 57.215 56.287 0.020 0.000 1.206 16 K CB -0.328 32.180 32.500 0.012 0.000 1.253 16 K HN 0.699 nan 8.250 nan 0.000 0.234 17 K N -0.576 119.849 120.400 0.043 0.000 3.114 17 K HA -0.018 4.324 4.320 0.038 0.000 0.265 17 K C -0.341 176.309 176.600 0.084 0.000 2.535 17 K CA -0.292 56.024 56.287 0.047 0.000 1.519 17 K CB 0.127 32.644 32.500 0.027 0.000 2.789 17 K HN 0.141 nan 8.250 nan 0.000 0.450 18 S N 1.291 117.090 115.700 0.163 0.000 2.554 18 S HA 0.259 4.752 4.470 0.038 0.000 0.278 18 S C -1.216 173.483 174.600 0.164 0.000 1.242 18 S CA -0.349 57.965 58.200 0.190 0.000 1.051 18 S CB 1.106 64.469 63.200 0.273 0.000 0.986 18 S HN 0.269 nan 8.310 nan 0.000 0.502 19 E N 2.762 122.991 120.200 0.049 0.000 2.916 19 E HA 0.223 4.595 4.350 0.038 0.000 0.217 19 E C -0.861 175.711 176.600 -0.046 0.000 1.100 19 E CA -0.661 55.750 56.400 0.018 0.000 0.891 19 E CB 0.415 30.130 29.700 0.024 0.000 1.311 19 E HN 0.479 nan 8.360 nan 0.000 0.421 20 Q N 0.810 120.532 119.800 -0.131 0.000 3.047 20 Q HA 0.183 4.545 4.340 0.038 0.000 0.273 20 Q C 0.067 176.023 176.000 -0.074 0.000 1.243 20 Q CA -0.537 55.175 55.803 -0.152 0.000 0.929 20 Q CB -0.823 27.743 28.738 -0.287 0.000 1.721 20 Q HN 0.308 nan 8.270 nan 0.000 0.471 21 V N -2.416 117.475 119.914 -0.038 0.000 2.733 21 V HA 0.755 4.897 4.120 0.038 0.000 0.306 21 V C -0.900 175.183 176.094 -0.018 0.000 1.084 21 V CA -1.047 61.243 62.300 -0.017 0.000 0.905 21 V CB 2.392 34.221 31.823 0.010 0.000 1.010 21 V HN 0.076 nan 8.190 nan 0.000 0.424 22 K N 2.753 123.139 120.400 -0.023 0.000 2.221 22 K HA 0.656 4.998 4.320 0.038 0.000 0.243 22 K C -0.840 175.746 176.600 -0.023 0.000 0.968 22 K CA -0.637 55.635 56.287 -0.025 0.000 0.846 22 K CB 2.437 34.916 32.500 -0.035 0.000 1.141 22 K HN 0.814 nan 8.250 nan 0.000 0.434 23 K N 1.913 122.301 120.400 -0.021 0.000 2.221 23 K HA 0.537 4.880 4.320 0.038 0.000 0.258 23 K C 0.017 176.601 176.600 -0.028 0.000 0.944 23 K CA -0.607 55.669 56.287 -0.019 0.000 0.823 23 K CB 1.298 33.792 32.500 -0.010 0.000 1.113 23 K HN 0.576 nan 8.250 nan 0.000 0.431 24 I N -1.718 118.832 120.570 -0.033 0.000 2.785 24 I HA 0.486 4.679 4.170 0.038 0.000 0.302 24 I C -0.643 175.454 176.117 -0.033 0.000 1.069 24 I CA -0.750 60.526 61.300 -0.040 0.000 1.045 24 I CB 2.397 40.361 38.000 -0.061 0.000 1.236 24 I HN 0.258 nan 8.210 nan 0.000 0.429 25 T N 4.020 118.556 114.554 -0.030 0.000 2.767 25 T HA 0.563 4.935 4.350 0.038 0.000 0.284 25 T C -0.203 174.481 174.700 -0.027 0.000 0.973 25 T CA -0.417 61.669 62.100 -0.023 0.000 0.996 25 T CB 1.467 70.325 68.868 -0.017 0.000 0.927 25 T HN 0.412 nan 8.240 nan 0.000 0.456 26 V N 2.922 122.823 119.914 -0.023 0.000 2.513 26 V HA 0.462 4.605 4.120 0.038 0.000 0.299 26 V C 0.158 176.244 176.094 -0.013 0.000 1.035 26 V CA -0.867 61.419 62.300 -0.023 0.000 0.889 26 V CB 2.019 33.828 31.823 -0.023 0.000 0.988 26 V HN 0.902 nan 8.190 nan 0.000 0.440 27 S N 5.398 121.091 115.700 -0.011 0.000 2.422 27 S HA 0.639 5.131 4.470 0.038 0.000 0.308 27 S C -0.339 174.260 174.600 -0.002 0.000 1.097 27 S CA -0.295 57.902 58.200 -0.005 0.000 1.099 27 S CB 0.249 63.446 63.200 -0.005 0.000 0.976 27 S HN 0.512 nan 8.310 nan 0.000 0.471 28 I N 4.538 125.109 120.570 0.001 0.000 2.406 28 I HA 0.348 4.541 4.170 0.038 0.000 0.290 28 I C -2.318 173.803 176.117 0.006 0.000 0.999 28 I CA -2.472 58.831 61.300 0.006 0.000 1.124 28 I CB 1.541 39.545 38.000 0.008 0.000 1.289 28 I HN 0.305 nan 8.210 nan 0.000 0.441 29 P HA 0.124 nan 4.420 nan 0.000 0.268 29 P C 1.028 178.333 177.300 0.008 0.000 1.205 29 P CA -0.435 62.670 63.100 0.008 0.000 0.771 29 P CB 0.808 32.513 31.700 0.009 0.000 0.858 30 L N 1.931 123.158 121.223 0.007 0.000 2.051 30 L HA -0.244 4.119 4.340 0.038 0.000 0.214 30 L C 2.117 178.992 176.870 0.008 0.000 1.076 30 L CA 2.005 56.849 54.840 0.007 0.000 0.758 30 L CB -0.688 41.375 42.059 0.006 0.000 0.890 30 L HN 0.609 nan 8.230 nan 0.000 0.433 31 K N -0.380 120.025 120.400 0.008 0.000 2.063 31 K HA -0.167 4.176 4.320 0.038 0.000 0.208 31 K C 1.958 178.565 176.600 0.011 0.000 1.048 31 K CA 1.349 57.642 56.287 0.009 0.000 0.928 31 K CB 0.109 32.614 32.500 0.009 0.000 0.713 31 K HN 0.151 nan 8.250 nan 0.000 0.442 32 V N 1.112 121.034 119.914 0.012 0.000 2.591 32 V HA -0.185 3.957 4.120 0.038 0.000 0.249 32 V C 2.067 178.171 176.094 0.015 0.000 1.053 32 V CA 0.930 63.239 62.300 0.015 0.000 1.068 32 V CB -0.229 31.605 31.823 0.018 0.000 0.689 32 V HN 0.300 nan 8.190 nan 0.000 0.462 33 L N 0.626 121.856 121.223 0.013 0.000 2.141 33 L HA -0.096 4.267 4.340 0.038 0.000 0.209 33 L C 2.303 179.181 176.870 0.012 0.000 1.094 33 L CA 1.957 56.805 54.840 0.013 0.000 0.763 33 L CB -0.722 41.343 42.059 0.010 0.000 0.908 33 L HN 0.223 nan 8.230 nan 0.000 0.437 34 K N 0.177 120.583 120.400 0.011 0.000 2.057 34 K HA -0.079 4.263 4.320 0.038 0.000 0.206 34 K C 1.941 178.547 176.600 0.011 0.000 1.050 34 K CA 1.843 58.136 56.287 0.010 0.000 0.935 34 K CB -0.475 32.030 32.500 0.008 0.000 0.715 34 K HN 0.439 nan 8.250 nan 0.000 0.439 35 I N 0.432 121.009 120.570 0.012 0.000 2.226 35 I HA -0.234 3.958 4.170 0.038 0.000 0.245 35 I C 2.144 178.270 176.117 0.015 0.000 1.100 35 I CA 0.724 62.031 61.300 0.012 0.000 1.374 35 I CB -0.315 37.693 38.000 0.013 0.000 1.057 35 I HN 0.158 nan 8.210 nan 0.000 0.413 36 L N 0.956 122.190 121.223 0.018 0.000 2.017 36 L HA -0.196 4.166 4.340 0.038 0.000 0.208 36 L C 2.704 179.587 176.870 0.020 0.000 1.073 36 L CA 2.570 57.423 54.840 0.022 0.000 0.745 36 L CB -0.971 41.102 42.059 0.024 0.000 0.894 36 L HN 0.406 nan 8.230 nan 0.000 0.432 37 T N -4.558 110.006 114.554 0.017 0.000 2.915 37 T HA -0.120 4.253 4.350 0.038 0.000 0.269 37 T C 1.633 176.341 174.700 0.013 0.000 1.071 37 T CA 1.111 63.219 62.100 0.015 0.000 1.132 37 T CB -0.560 68.316 68.868 0.012 0.000 0.878 37 T HN 0.293 nan 8.240 nan 0.000 0.479 38 D N 1.275 121.682 120.400 0.012 0.000 2.117 38 D HA -0.029 4.634 4.640 0.038 0.000 0.198 38 D C 2.178 178.484 176.300 0.010 0.000 0.982 38 D CA 1.123 55.129 54.000 0.009 0.000 0.828 38 D CB -0.313 40.491 40.800 0.008 0.000 0.967 38 D HN 0.491 nan 8.370 nan 0.000 0.464 39 E N 0.802 121.010 120.200 0.013 0.000 2.152 39 E HA -0.103 4.270 4.350 0.038 0.000 0.192 39 E C 1.985 178.596 176.600 0.019 0.000 0.983 39 E CA 0.786 57.195 56.400 0.015 0.000 0.818 39 E CB 0.002 29.712 29.700 0.018 0.000 0.758 39 E HN 0.104 nan 8.360 nan 0.000 0.467 40 R N -0.607 119.906 120.500 0.022 0.000 2.075 40 R HA -0.082 4.281 4.340 0.038 0.000 0.232 40 R C 1.854 178.162 176.300 0.015 0.000 1.126 40 R CA 1.898 58.012 56.100 0.023 0.000 0.963 40 R CB -0.419 29.895 30.300 0.025 0.000 0.858 40 R HN 0.191 nan 8.270 nan 0.000 0.435 41 T N 0.567 115.127 114.554 0.011 0.000 2.867 41 T HA -0.090 4.282 4.350 0.038 0.000 0.268 41 T C 1.733 176.436 174.700 0.004 0.000 1.057 41 T CA 1.083 63.186 62.100 0.006 0.000 1.136 41 T CB -0.191 68.680 68.868 0.006 0.000 0.874 41 T HN 0.301 nan 8.240 nan 0.000 0.466 42 R N 0.925 121.429 120.500 0.006 0.000 2.081 42 R HA -0.006 4.356 4.340 0.038 0.000 0.235 42 R C 2.555 178.857 176.300 0.003 0.000 1.131 42 R CA 1.108 57.211 56.100 0.004 0.000 0.960 42 R CB -0.018 30.285 30.300 0.005 0.000 0.856 42 R HN 0.312 nan 8.270 nan 0.000 0.436 43 R N 0.218 120.722 120.500 0.007 0.000 2.066 43 R HA -0.134 4.229 4.340 0.038 0.000 0.232 43 R C 2.319 178.615 176.300 -0.006 0.000 1.131 43 R CA 1.542 57.644 56.100 0.004 0.000 0.955 43 R CB -0.264 30.044 30.300 0.014 0.000 0.851 43 R HN -0.008 nan 8.270 nan 0.000 0.432 44 K N 1.007 121.404 120.400 -0.005 0.000 2.020 44 K HA -0.137 4.205 4.320 0.038 0.000 0.212 44 K C 1.863 178.456 176.600 -0.011 0.000 1.050 44 K CA 1.468 57.749 56.287 -0.011 0.000 0.929 44 K CB -0.812 31.685 32.500 -0.006 0.000 0.714 44 K HN -0.010 nan 8.250 nan 0.000 0.443 45 V N 1.565 121.475 119.914 -0.007 0.000 2.594 45 V HA -0.154 3.989 4.120 0.038 0.000 0.253 45 V C 1.151 177.241 176.094 -0.007 0.000 1.069 45 V CA 1.864 64.160 62.300 -0.006 0.000 1.082 45 V CB -0.465 31.356 31.823 -0.003 0.000 0.680 45 V HN 0.426 nan 8.190 nan 0.000 0.469 46 N N 0.479 119.175 118.700 -0.008 0.000 2.268 46 N HA 0.082 4.845 4.740 0.038 0.000 0.204 46 N C 0.127 175.629 175.510 -0.013 0.000 1.124 46 N CA 0.310 53.355 53.050 -0.008 0.000 0.838 46 N CB -0.074 38.409 38.487 -0.005 0.000 0.994 46 N HN 0.622 nan 8.380 nan 0.000 0.489 47 N N 0.431 119.121 118.700 -0.018 0.000 2.727 47 N HA -0.173 4.590 4.740 0.038 0.000 0.249 47 N C -1.028 174.462 175.510 -0.035 0.000 1.048 47 N CA 0.332 53.366 53.050 -0.026 0.000 0.714 47 N CB -1.225 37.248 38.487 -0.023 0.000 0.959 47 N HN 0.286 nan 8.380 nan 0.000 0.544 48 L N 0.115 121.318 121.223 -0.034 0.000 2.360 48 L HA 0.457 4.819 4.340 0.038 0.000 0.271 48 L C 1.239 178.060 176.870 -0.082 0.000 1.057 48 L CA -0.881 53.935 54.840 -0.040 0.000 0.803 48 L CB 1.025 43.077 42.059 -0.012 0.000 1.207 48 L HN 0.127 nan 8.230 nan 0.000 0.445 49 R N 0.473 120.889 120.500 -0.140 0.000 2.649 49 R HA 0.209 4.571 4.340 0.038 0.000 0.270 49 R C -0.244 175.872 176.300 -0.306 0.000 1.105 49 R CA -0.712 55.179 56.100 -0.349 0.000 1.193 49 R CB 0.135 30.075 30.300 -0.600 0.000 1.120 49 R HN 0.647 nan 8.270 nan 0.000 0.561 50 H N -1.780 117.202 119.070 -0.146 0.000 2.770 50 H HA -0.147 4.431 4.556 0.036 0.000 0.309 50 H C -0.486 174.823 175.328 -0.031 0.000 1.206 50 H CA 0.629 56.591 56.048 -0.142 0.000 1.147 50 H CB -1.643 27.964 29.762 -0.259 0.000 1.422 50 H HN 0.740 nan 8.280 nan 0.000 0.420 51 A N 1.229 124.057 122.820 0.014 0.000 3.202 51 A HA 0.432 4.774 4.320 0.038 0.000 0.258 51 A C 1.038 178.642 177.584 0.034 0.000 1.572 51 A CA 0.495 52.547 52.037 0.024 0.000 1.241 51 A CB -0.061 18.935 19.000 -0.007 0.000 1.127 51 A HN 0.479 nan 8.150 nan 0.000 0.648 52 T N -3.638 110.954 114.554 0.064 0.000 2.906 52 T HA 0.356 4.728 4.350 0.038 0.000 0.295 52 T C 0.593 175.334 174.700 0.069 0.000 1.075 52 T CA -0.813 61.322 62.100 0.059 0.000 1.005 52 T CB 1.089 69.995 68.868 0.064 0.000 1.136 52 T HN 0.083 nan 8.240 nan 0.000 0.498 53 N N 1.169 119.900 118.700 0.052 0.000 2.069 53 N HA -0.097 4.665 4.740 0.038 0.000 0.191 53 N C 2.058 177.603 175.510 0.059 0.000 1.031 53 N CA 1.585 54.665 53.050 0.049 0.000 0.852 53 N CB -0.750 37.757 38.487 0.033 0.000 1.018 53 N HN 0.648 nan 8.380 nan 0.000 0.423 54 S N 1.282 117.019 115.700 0.062 0.000 2.359 54 S HA -0.126 4.367 4.470 0.038 0.000 0.224 54 S C 1.800 176.460 174.600 0.100 0.000 1.035 54 S CA 1.119 59.359 58.200 0.066 0.000 1.018 54 S CB -0.262 62.977 63.200 0.066 0.000 0.876 54 S HN 0.452 nan 8.310 nan 0.000 0.448 55 E N 0.891 121.183 120.200 0.152 0.000 2.077 55 E HA -0.070 4.303 4.350 0.038 0.000 0.193 55 E C 2.065 178.779 176.600 0.191 0.000 0.989 55 E CA 0.826 57.373 56.400 0.246 0.000 0.800 55 E CB -0.284 29.627 29.700 0.352 0.000 0.746 55 E HN 0.387 nan 8.360 nan 0.000 0.452 56 L N 0.559 121.866 121.223 0.141 0.000 2.056 56 L HA -0.184 4.178 4.340 0.038 0.000 0.207 56 L C 2.373 179.291 176.870 0.081 0.000 1.078 56 L CA 0.854 55.756 54.840 0.103 0.000 0.749 56 L CB -0.212 41.895 42.059 0.079 0.000 0.901 56 L HN 0.169 nan 8.230 nan 0.000 0.433 57 L N -1.538 119.730 121.223 0.075 0.000 2.093 57 L HA -0.228 4.135 4.340 0.038 0.000 0.208 57 L C 2.614 179.540 176.870 0.094 0.000 1.085 57 L CA 0.878 55.762 54.840 0.072 0.000 0.755 57 L CB -0.493 41.593 42.059 0.045 0.000 0.904 57 L HN 0.389 nan 8.230 nan 0.000 0.435 58 C N -0.249 119.093 119.300 0.070 0.000 2.457 58 C HA -0.104 4.379 4.460 0.038 0.000 0.278 58 C C 2.625 177.633 174.990 0.030 0.000 1.309 58 C CA 0.429 59.483 59.018 0.059 0.000 1.735 58 C CB -0.598 27.141 27.740 -0.001 0.000 1.992 58 C HN 0.505 nan 8.230 nan 0.000 0.493 59 E N 1.107 121.302 120.200 -0.008 0.000 2.051 59 E HA -0.165 4.207 4.350 0.038 0.000 0.192 59 E C 2.388 178.996 176.600 0.014 0.000 0.991 59 E CA 1.398 57.769 56.400 -0.048 0.000 0.799 59 E CB -0.265 29.430 29.700 -0.010 0.000 0.748 59 E HN 0.647 nan 8.360 nan 0.000 0.449 60 A N 0.978 123.835 122.820 0.062 0.000 1.902 60 A HA -0.206 4.136 4.320 0.038 0.000 0.217 60 A C 2.001 179.659 177.584 0.123 0.000 1.181 60 A CA 1.236 53.331 52.037 0.096 0.000 0.623 60 A CB -0.747 18.311 19.000 0.095 0.000 0.818 60 A HN 0.331 nan 8.150 nan 0.000 0.443 61 F N 0.596 120.559 119.950 0.022 0.000 2.102 61 F HA -0.130 4.418 4.527 0.036 0.000 0.298 61 F C 1.941 177.764 175.800 0.037 0.000 1.105 61 F CA 1.697 59.712 58.000 0.025 0.000 1.239 61 F CB -0.406 38.587 39.000 -0.011 0.000 0.991 61 F HN 0.135 nan 8.300 nan 0.000 0.474 62 L N -0.543 120.597 121.223 -0.139 0.000 2.083 62 L HA -0.260 4.102 4.340 0.038 0.000 0.209 62 L C 2.539 179.274 176.870 -0.225 0.000 1.083 62 L CA 1.777 56.490 54.840 -0.212 0.000 0.752 62 L CB -1.003 40.972 42.059 -0.141 0.000 0.899 62 L HN 0.282 nan 8.230 nan 0.000 0.433 63 H N -0.016 118.916 119.070 -0.229 0.000 2.357 63 H HA -0.114 4.464 4.556 0.037 0.000 0.301 63 H C 2.105 177.311 175.328 -0.202 0.000 1.082 63 H CA 1.588 57.498 56.048 -0.230 0.000 1.342 63 H CB 0.108 29.766 29.762 -0.173 0.000 1.389 63 H HN 0.262 nan 8.280 nan 0.000 0.511 64 A N -0.344 122.295 122.820 -0.301 0.000 1.898 64 A HA -0.091 4.251 4.320 0.038 0.000 0.216 64 A C 2.326 179.725 177.584 -0.309 0.000 1.181 64 A CA 1.365 53.231 52.037 -0.284 0.000 0.620 64 A CB -1.072 17.862 19.000 -0.110 0.000 0.819 64 A HN 0.541 nan 8.150 nan 0.000 0.442 65 F N 1.031 120.663 119.950 -0.531 0.000 2.219 65 F HA -0.059 4.491 4.527 0.039 0.000 0.294 65 F C 2.598 178.233 175.800 -0.276 0.000 1.086 65 F CA 2.155 59.884 58.000 -0.452 0.000 1.330 65 F CB 0.045 38.605 39.000 -0.733 0.000 1.047 65 F HN 0.320 nan 8.300 nan 0.000 0.495 66 T N -3.816 110.671 114.554 -0.113 0.000 3.023 66 T HA 0.353 4.725 4.350 0.038 0.000 0.249 66 T C 1.635 176.307 174.700 -0.046 0.000 1.050 66 T CA 0.617 62.714 62.100 -0.005 0.000 1.088 66 T CB 0.258 69.234 68.868 0.180 0.000 0.946 66 T HN 0.521 nan 8.240 nan 0.000 0.480 67 G N 1.184 109.809 108.800 -0.292 0.000 2.159 67 G HA2 -0.249 3.733 3.960 0.038 0.000 0.227 67 G HA3 -0.249 3.733 3.960 0.038 0.000 0.227 67 G C -0.122 174.409 174.900 -0.615 0.000 0.986 67 G CA 0.110 44.984 45.100 -0.377 0.000 0.651 67 G HN 0.881 nan 8.290 nan 0.000 0.523 68 Q N 1.168 120.460 119.800 -0.848 0.000 2.247 68 Q HA 0.344 4.706 4.340 0.038 0.000 0.288 68 Q C -2.053 173.615 176.000 -0.554 0.000 1.079 68 Q CA -1.130 53.915 55.803 -1.263 0.000 0.932 68 Q CB 0.521 28.794 28.738 -0.774 0.000 1.133 68 Q HN 0.251 nan 8.270 nan 0.000 0.377 69 P HA -0.080 nan 4.420 nan 0.000 0.266 69 P C -0.801 176.393 177.300 -0.177 0.000 1.195 69 P CA 0.390 63.353 63.100 -0.228 0.000 0.768 69 P CB 0.503 32.068 31.700 -0.224 0.000 0.838 70 L N 4.826 125.927 121.223 -0.204 0.000 2.456 70 L HA 0.411 4.774 4.340 0.038 0.000 0.257 70 L C -1.688 175.126 176.870 -0.093 0.000 1.162 70 L CA -1.863 52.869 54.840 -0.180 0.000 0.808 70 L CB 0.376 42.266 42.059 -0.281 0.000 1.136 70 L HN 0.284 nan 8.230 nan 0.000 0.466 71 P HA 0.184 nan 4.420 nan 0.000 0.290 71 P C -1.694 175.606 177.300 -0.000 0.000 1.276 71 P CA -0.594 62.512 63.100 0.010 0.000 0.808 71 P CB 1.252 32.999 31.700 0.079 0.000 0.966 72 D N 0.732 121.131 120.400 -0.002 0.000 2.466 72 D HA 0.097 4.759 4.640 0.038 0.000 0.262 72 D C 0.600 176.908 176.300 0.012 0.000 1.177 72 D CA -0.409 53.589 54.000 -0.004 0.000 1.035 72 D CB 0.089 40.883 40.800 -0.011 0.000 1.105 72 D HN 0.088 nan 8.370 nan 0.000 0.551 73 D N -0.392 120.013 120.400 0.008 0.000 2.158 73 D HA -0.168 4.495 4.640 0.038 0.000 0.197 73 D C 1.987 178.295 176.300 0.013 0.000 0.995 73 D CA 1.990 55.996 54.000 0.011 0.000 0.846 73 D CB -0.608 40.194 40.800 0.004 0.000 0.941 73 D HN 0.533 nan 8.370 nan 0.000 0.456 74 A N 0.834 123.660 122.820 0.010 0.000 1.969 74 A HA -0.166 4.177 4.320 0.038 0.000 0.218 74 A C 1.784 179.380 177.584 0.019 0.000 1.169 74 A CA 1.434 53.477 52.037 0.011 0.000 0.635 74 A CB -0.236 18.769 19.000 0.007 0.000 0.810 74 A HN 0.046 nan 8.150 nan 0.000 0.445 75 D N 0.090 120.506 120.400 0.026 0.000 2.178 75 D HA -0.064 4.599 4.640 0.038 0.000 0.202 75 D C 1.386 177.725 176.300 0.065 0.000 0.974 75 D CA 0.896 54.921 54.000 0.042 0.000 0.841 75 D CB -0.185 40.641 40.800 0.044 0.000 0.953 75 D HN 0.453 nan 8.370 nan 0.000 0.478 76 L N 0.241 121.501 121.223 0.062 0.000 2.660 76 L HA 0.151 4.513 4.340 0.038 0.000 0.238 76 L C 1.731 178.607 176.870 0.012 0.000 1.161 76 L CA 0.208 55.088 54.840 0.067 0.000 0.937 76 L CB 0.104 42.205 42.059 0.070 0.000 1.122 76 L HN -0.196 nan 8.230 nan 0.000 0.435 77 R N -0.075 120.433 120.500 0.013 0.000 2.509 77 R HA 0.141 4.504 4.340 0.038 0.000 0.297 77 R C 0.141 176.442 176.300 0.002 0.000 0.951 77 R CA -0.097 56.001 56.100 -0.003 0.000 1.103 77 R CB 0.725 31.024 30.300 -0.001 0.000 1.283 77 R HN 0.302 nan 8.270 nan 0.000 0.534 78 K N 0.673 121.083 120.400 0.016 0.000 2.168 78 K HA 0.337 4.679 4.320 0.038 0.000 0.239 78 K C -0.538 176.078 176.600 0.027 0.000 0.999 78 K CA -0.846 55.454 56.287 0.022 0.000 0.900 78 K CB 1.101 33.620 32.500 0.030 0.000 1.111 78 K HN -0.154 nan 8.250 nan 0.000 0.452 79 E N 0.553 120.771 120.200 0.030 0.000 2.459 79 E HA -0.074 4.299 4.350 0.038 0.000 0.264 79 E C 0.348 176.989 176.600 0.069 0.000 1.055 79 E CA -0.193 56.230 56.400 0.037 0.000 0.957 79 E CB 0.324 30.048 29.700 0.040 0.000 0.952 79 E HN 0.359 nan 8.360 nan 0.000 0.448 80 R N 0.810 121.356 120.500 0.077 0.000 2.299 80 R HA -0.032 4.331 4.340 0.038 0.000 0.197 80 R C 1.785 178.188 176.300 0.173 0.000 0.971 80 R CA 0.710 56.895 56.100 0.140 0.000 1.030 80 R CB -0.218 30.163 30.300 0.134 0.000 0.932 80 R HN 0.585 nan 8.270 nan 0.000 0.477 81 S N -0.999 114.776 115.700 0.125 0.000 2.603 81 S HA 0.003 4.496 4.470 0.038 0.000 0.220 81 S C 0.312 175.001 174.600 0.147 0.000 0.967 81 S CA 0.316 58.592 58.200 0.126 0.000 0.920 81 S CB 0.185 63.430 63.200 0.075 0.000 0.773 81 S HN 0.076 nan 8.310 nan 0.000 0.529 82 D N 1.390 121.874 120.400 0.139 0.000 2.849 82 D HA 0.128 4.790 4.640 0.038 0.000 0.314 82 D C 0.688 177.053 176.300 0.108 0.000 1.210 82 D CA -0.256 53.812 54.000 0.112 0.000 0.756 82 D CB 0.530 41.373 40.800 0.073 0.000 1.222 82 D HN 0.596 nan 8.370 nan 0.000 0.521 83 E N 0.391 120.682 120.200 0.151 0.000 2.400 83 E HA 0.087 4.459 4.350 0.038 0.000 0.195 83 E C 0.455 177.069 176.600 0.023 0.000 1.012 83 E CA -0.034 56.463 56.400 0.162 0.000 0.875 83 E CB 0.315 30.206 29.700 0.318 0.000 0.859 83 E HN 0.319 nan 8.360 nan 0.000 0.498 84 I N 3.520 123.971 120.570 -0.198 0.000 2.587 84 I HA 0.083 4.275 4.170 0.038 0.000 0.284 84 I C -2.074 173.938 176.117 -0.174 0.000 1.134 84 I CA -1.957 59.069 61.300 -0.457 0.000 1.410 84 I CB 0.197 37.819 38.000 -0.631 0.000 1.392 84 I HN -0.098 nan 8.210 nan 0.000 0.545 85 P HA -0.043 nan 4.420 nan 0.000 0.265 85 P C 0.520 177.795 177.300 -0.041 0.000 1.187 85 P CA 0.015 63.093 63.100 -0.036 0.000 0.766 85 P CB 0.518 32.203 31.700 -0.026 0.000 0.820 86 E N 2.431 122.620 120.200 -0.017 0.000 2.118 86 E HA -0.209 4.164 4.350 0.038 0.000 0.195 86 E C 1.932 178.531 176.600 -0.001 0.000 0.992 86 E CA 1.807 58.202 56.400 -0.009 0.000 0.804 86 E CB -0.739 28.960 29.700 -0.001 0.000 0.741 86 E HN 0.505 nan 8.360 nan 0.000 0.458 87 A N 1.266 124.085 122.820 -0.003 0.000 1.930 87 A HA -0.034 4.308 4.320 0.038 0.000 0.217 87 A C 2.399 180.005 177.584 0.037 0.000 1.175 87 A CA 1.842 53.884 52.037 0.008 0.000 0.627 87 A CB -0.428 18.567 19.000 -0.008 0.000 0.815 87 A HN 0.265 nan 8.150 nan 0.000 0.443 88 A N -0.147 122.686 122.820 0.022 0.000 1.898 88 A HA -0.113 4.230 4.320 0.038 0.000 0.216 88 A C 2.101 179.775 177.584 0.150 0.000 1.181 88 A CA 1.675 53.779 52.037 0.111 0.000 0.620 88 A CB -0.389 18.617 19.000 0.011 0.000 0.819 88 A HN 0.516 nan 8.150 nan 0.000 0.442 89 K N -0.608 119.810 120.400 0.030 0.000 2.032 89 K HA -0.205 4.138 4.320 0.038 0.000 0.209 89 K C 2.127 178.739 176.600 0.019 0.000 1.048 89 K CA 1.590 57.879 56.287 0.003 0.000 0.927 89 K CB -0.112 32.379 32.500 -0.015 0.000 0.712 89 K HN 0.472 nan 8.250 nan 0.000 0.441 90 E N 1.487 121.705 120.200 0.030 0.000 2.085 90 E HA -0.156 4.216 4.350 0.038 0.000 0.194 90 E C 1.688 178.307 176.600 0.032 0.000 0.994 90 E CA 1.357 57.772 56.400 0.025 0.000 0.801 90 E CB -0.206 29.509 29.700 0.024 0.000 0.743 90 E HN 0.285 nan 8.360 nan 0.000 0.453 91 I N -0.178 120.442 120.570 0.083 0.000 2.394 91 I HA -0.238 3.955 4.170 0.038 0.000 0.251 91 I C 2.458 178.565 176.117 -0.016 0.000 1.136 91 I CA 0.904 62.260 61.300 0.094 0.000 1.425 91 I CB -0.247 37.913 38.000 0.268 0.000 1.079 91 I HN 0.180 nan 8.210 nan 0.000 0.425 92 M N -0.021 119.555 119.600 -0.040 0.000 2.086 92 M HA -0.187 4.315 4.480 0.038 0.000 0.261 92 M C 2.468 178.680 176.300 -0.147 0.000 1.067 92 M CA 1.867 57.043 55.300 -0.206 0.000 1.116 92 M CB -0.384 32.087 32.600 -0.216 0.000 1.348 92 M HN 0.084 nan 8.290 nan 0.000 0.407 93 R N 0.135 120.592 120.500 -0.072 0.000 2.096 93 R HA -0.131 4.232 4.340 0.038 0.000 0.235 93 R C 1.870 178.140 176.300 -0.050 0.000 1.127 93 R CA 1.269 57.339 56.100 -0.049 0.000 0.968 93 R CB -0.383 29.904 30.300 -0.021 0.000 0.861 93 R HN 0.502 nan 8.270 nan 0.000 0.440 94 E N -0.128 120.045 120.200 -0.046 0.000 2.338 94 E HA -0.092 4.281 4.350 0.038 0.000 0.197 94 E C 1.344 177.905 176.600 -0.066 0.000 1.007 94 E CA 0.651 57.027 56.400 -0.041 0.000 0.849 94 E CB 0.189 29.876 29.700 -0.023 0.000 0.774 94 E HN 0.227 nan 8.360 nan 0.000 0.506 95 M N -1.092 118.443 119.600 -0.107 0.000 2.428 95 M HA 0.170 4.672 4.480 0.038 0.000 0.239 95 M C 1.122 177.350 176.300 -0.120 0.000 1.121 95 M CA 0.473 55.690 55.300 -0.139 0.000 1.019 95 M CB 0.684 33.140 32.600 -0.239 0.000 1.485 95 M HN 0.194 nan 8.290 nan 0.000 0.484 96 G N 1.989 110.735 108.800 -0.091 0.000 2.132 96 G HA2 -0.217 3.766 3.960 0.038 0.000 0.234 96 G HA3 -0.217 3.766 3.960 0.038 0.000 0.234 96 G C 0.024 174.887 174.900 -0.062 0.000 0.989 96 G CA -0.206 44.857 45.100 -0.062 0.000 0.676 96 G HN 0.464 nan 8.290 nan 0.000 0.522 97 I N 0.558 121.063 120.570 -0.108 0.000 2.378 97 I HA 0.307 4.500 4.170 0.038 0.000 0.291 97 I C -0.154 175.928 176.117 -0.058 0.000 0.992 97 I CA -1.100 60.134 61.300 -0.111 0.000 1.154 97 I CB 1.687 39.490 38.000 -0.328 0.000 1.315 97 I HN 0.040 nan 8.210 nan 0.000 0.448 98 N N 8.781 127.505 118.700 0.040 0.000 2.420 98 N HA 0.254 5.016 4.740 0.038 0.000 0.249 98 N C -1.658 173.926 175.510 0.122 0.000 1.033 98 N CA -2.268 50.821 53.050 0.065 0.000 0.944 98 N CB 1.515 40.051 38.487 0.082 0.000 1.113 98 N HN 0.300 nan 8.380 nan 0.000 0.502 99 P HA -0.122 nan 4.420 nan 0.000 0.219 99 P C 0.537 177.949 177.300 0.188 0.000 1.146 99 P CA 1.040 64.212 63.100 0.119 0.000 0.808 99 P CB 0.611 32.329 31.700 0.029 0.000 0.779 100 E N -0.190 120.090 120.200 0.134 0.000 2.150 100 E HA -0.089 4.284 4.350 0.038 0.000 0.193 100 E C 1.779 178.463 176.600 0.139 0.000 0.985 100 E CA 1.795 58.268 56.400 0.121 0.000 0.814 100 E CB -0.856 28.892 29.700 0.080 0.000 0.752 100 E HN 0.437 nan 8.360 nan 0.000 0.466 101 T N -3.426 111.228 114.554 0.167 0.000 3.054 101 T HA 0.021 4.394 4.350 0.038 0.000 0.255 101 T C 0.445 175.267 174.700 0.204 0.000 1.035 101 T CA -0.557 61.632 62.100 0.148 0.000 0.941 101 T CB -0.196 68.742 68.868 0.117 0.000 1.026 101 T HN 0.144 nan 8.240 nan 0.000 0.533 102 W N 2.992 124.353 121.300 0.101 0.000 2.253 102 W HA 0.306 4.998 4.660 0.053 0.000 0.322 102 W C -0.946 175.691 176.519 0.197 0.000 1.342 102 W CA -0.242 57.194 57.345 0.153 0.000 1.218 102 W CB 0.500 30.075 29.460 0.191 0.000 1.205 102 W HN 0.288 nan 8.180 nan 0.000 0.551 103 E N 6.011 125.867 120.200 -0.573 0.000 2.156 103 E HA 0.244 4.617 4.350 0.038 0.000 0.279 103 E C -1.038 175.301 176.600 -0.435 0.000 0.965 103 E CA -0.472 55.667 56.400 -0.435 0.000 0.789 103 E CB 1.601 31.089 29.700 -0.353 0.000 1.098 103 E HN 0.412 nan 8.360 nan 0.000 0.397 104 Y N 0.000 120.228 120.300 -0.119 0.000 2.660 104 Y HA 0.000 4.581 4.550 0.051 0.000 0.201 104 Y CA 0.000 58.131 58.100 0.052 0.000 1.940 104 Y CB 0.000 38.682 38.460 0.370 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758