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 1mjm_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 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 E N -2.680 117.538 120.200 0.030 0.000 1.920 2 E HA 0.026 4.376 4.350 -0.000 0.000 0.250 2 E C -0.535 176.109 176.600 0.074 0.000 1.075 2 E CA 0.295 56.714 56.400 0.031 0.000 1.683 2 E CB -0.588 29.124 29.700 0.019 0.000 3.768 2 E HN 0.418 nan 8.360 nan 0.000 0.959 3 W N 4.812 126.065 121.300 -0.079 0.000 2.381 3 W HA 0.183 4.843 4.660 -0.001 0.000 0.321 3 W C 1.562 178.031 176.519 -0.083 0.000 1.407 3 W CA 0.828 58.121 57.345 -0.086 0.000 1.274 3 W CB 0.664 30.074 29.460 -0.083 0.000 1.310 3 W HN 0.109 nan 8.180 nan 0.000 0.551 4 S N 3.673 119.091 115.700 -0.470 0.000 2.370 4 S HA -0.056 4.414 4.470 -0.000 0.000 0.226 4 S C 1.659 175.729 174.600 -0.883 0.000 1.033 4 S CA 1.519 59.400 58.200 -0.532 0.000 1.011 4 S CB -0.709 62.268 63.200 -0.371 0.000 0.852 4 S HN 1.709 nan 8.310 nan 0.000 0.457 5 G N 0.533 108.254 108.800 -1.799 0.000 2.192 5 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.193 5 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.193 5 G C -0.265 173.771 174.900 -1.440 0.000 0.999 5 G CA -0.040 43.909 45.100 -1.919 0.000 0.659 5 G HN 0.572 nan 8.290 nan 0.000 0.503 6 E N 0.884 120.445 120.200 -1.065 0.000 1.814 6 E HA 0.270 4.619 4.350 -0.000 0.000 0.264 6 E C -0.209 176.268 176.600 -0.205 0.000 1.179 6 E CA -0.697 55.252 56.400 -0.752 0.000 0.972 6 E CB 0.299 29.869 29.700 -0.216 0.000 1.077 6 E HN 0.447 nan 8.360 nan 0.000 0.417 7 Y N 3.230 123.275 120.300 -0.426 0.000 2.620 7 Y HA 0.041 4.591 4.550 -0.000 0.000 0.330 7 Y C -0.219 175.868 175.900 0.313 0.000 1.186 7 Y CA 0.456 58.626 58.100 0.116 0.000 1.467 7 Y CB 0.325 38.743 38.460 -0.068 0.000 1.262 7 Y HN 0.336 nan 8.280 nan 0.000 0.550 8 I N 5.484 125.782 120.570 -0.453 0.000 2.465 8 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 8 I C -0.330 175.354 176.117 -0.722 0.000 1.014 8 I CA -0.856 60.272 61.300 -0.286 0.000 1.093 8 I CB 1.845 39.791 38.000 -0.090 0.000 1.267 8 I HN 0.513 nan 8.210 nan 0.000 0.431 9 S N 7.357 122.871 115.700 -0.310 0.000 2.481 9 S HA 0.281 4.751 4.470 -0.000 0.000 0.276 9 S C -1.397 173.000 174.600 -0.338 0.000 1.247 9 S CA -1.061 56.978 58.200 -0.269 0.000 1.053 9 S CB 0.594 63.912 63.200 0.196 0.000 0.925 9 S HN 0.473 nan 8.310 nan 0.000 0.491 10 P HA 0.169 nan 4.420 nan 0.000 0.257 10 P C -0.948 176.125 177.300 -0.378 0.000 1.281 10 P CA 0.116 62.904 63.100 -0.521 0.000 0.826 10 P CB -0.055 31.279 31.700 -0.608 0.000 1.237 11 Y N -1.032 119.274 120.300 0.010 0.000 2.630 11 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 11 Y C 1.636 177.602 175.900 0.111 0.000 1.051 11 Y CA -1.619 56.514 58.100 0.055 0.000 1.121 11 Y CB 0.145 38.630 38.460 0.041 0.000 1.299 11 Y HN -0.287 nan 8.280 nan 0.000 0.498 12 A N -0.614 122.386 122.820 0.299 0.000 2.218 12 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 12 A C 0.406 178.141 177.584 0.252 0.000 1.168 12 A CA 0.015 52.187 52.037 0.226 0.000 0.804 12 A CB -0.632 18.470 19.000 0.169 0.000 0.834 12 A HN 0.680 nan 8.150 nan 0.000 0.482 13 E N 0.944 121.321 120.200 0.295 0.000 2.863 13 E HA -0.189 4.161 4.350 -0.000 0.000 0.227 13 E C 0.538 177.305 176.600 0.279 0.000 1.166 13 E CA 1.075 57.639 56.400 0.274 0.000 0.925 13 E CB -1.029 28.878 29.700 0.345 0.000 1.064 13 E HN 0.893 nan 8.360 nan 0.000 0.477 14 H N -0.207 118.926 119.070 0.105 0.000 2.359 14 H HA 0.023 4.578 4.556 -0.001 0.000 0.166 14 H C 0.868 176.224 175.328 0.048 0.000 0.898 14 H CA 0.516 56.603 56.048 0.066 0.000 0.819 14 H CB 0.037 29.836 29.762 0.061 0.000 0.888 14 H HN 0.386 nan 8.280 nan 0.000 0.441 15 G N 3.208 111.863 108.800 -0.242 0.000 2.711 15 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.301 15 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.301 15 G C 0.240 175.005 174.900 -0.224 0.000 0.524 15 G CA 0.915 45.849 45.100 -0.276 0.000 1.327 15 G HN 0.560 nan 8.290 nan 0.000 0.244 16 K N 0.276 120.491 120.400 -0.308 0.000 2.558 16 K HA 0.190 4.510 4.320 -0.000 0.000 0.215 16 K C 1.285 177.813 176.600 -0.120 0.000 1.298 16 K CA 0.017 56.211 56.287 -0.155 0.000 1.008 16 K CB 0.894 33.330 32.500 -0.106 0.000 1.073 16 K HN 0.344 nan 8.250 nan 0.000 0.606 17 K N -1.049 119.257 120.400 -0.158 0.000 2.183 17 K HA 0.246 4.566 4.320 -0.000 0.000 0.145 17 K C -0.500 176.070 176.600 -0.050 0.000 2.020 17 K CA 0.257 56.499 56.287 -0.074 0.000 1.116 17 K CB 0.941 33.423 32.500 -0.030 0.000 2.056 17 K HN -0.020 nan 8.250 nan 0.000 0.480 18 S N -0.520 115.130 115.700 -0.082 0.000 2.819 18 S HA 0.510 4.980 4.470 -0.000 0.000 0.299 18 S C -1.814 172.819 174.600 0.055 0.000 1.192 18 S CA -0.763 57.453 58.200 0.026 0.000 0.847 18 S CB 1.220 64.493 63.200 0.121 0.000 1.224 18 S HN 0.155 nan 8.310 nan 0.000 0.537 19 E N 1.423 121.693 120.200 0.116 0.000 2.179 19 E HA 0.429 4.778 4.350 -0.000 0.000 0.275 19 E C -0.077 176.619 176.600 0.160 0.000 0.945 19 E CA -0.354 56.118 56.400 0.120 0.000 0.792 19 E CB 1.501 31.241 29.700 0.067 0.000 1.125 19 E HN 0.526 nan 8.360 nan 0.000 0.397 20 Q N 2.051 121.955 119.800 0.173 0.000 2.211 20 Q HA 0.180 4.520 4.340 -0.000 0.000 0.242 20 Q C -0.574 175.475 176.000 0.082 0.000 0.825 20 Q CA 0.195 56.070 55.803 0.120 0.000 0.951 20 Q CB 1.003 29.838 28.738 0.162 0.000 1.130 20 Q HN 0.394 nan 8.270 nan 0.000 0.496 21 V N 1.946 121.910 119.914 0.084 0.000 2.732 21 V HA 0.494 4.614 4.120 -0.000 0.000 0.310 21 V C -0.396 175.721 176.094 0.038 0.000 1.053 21 V CA -0.681 61.655 62.300 0.060 0.000 0.957 21 V CB 1.834 33.700 31.823 0.071 0.000 1.018 21 V HN 0.063 nan 8.190 nan 0.000 0.452 22 K N 2.366 122.780 120.400 0.023 0.000 2.318 22 K HA 0.576 4.896 4.320 -0.000 0.000 0.249 22 K C -1.052 175.552 176.600 0.005 0.000 0.942 22 K CA -0.826 55.467 56.287 0.010 0.000 0.808 22 K CB 2.484 34.982 32.500 -0.003 0.000 1.189 22 K HN 0.512 nan 8.250 nan 0.000 0.428 23 K N 2.595 122.997 120.400 0.003 0.000 2.265 23 K HA 0.474 4.794 4.320 -0.000 0.000 0.267 23 K C 0.076 176.670 176.600 -0.010 0.000 0.994 23 K CA -0.458 55.829 56.287 0.001 0.000 0.860 23 K CB 0.932 33.435 32.500 0.006 0.000 1.099 23 K HN 0.559 nan 8.250 nan 0.000 0.448 24 I N -1.050 119.510 120.570 -0.018 0.000 2.646 24 I HA 0.437 4.607 4.170 -0.000 0.000 0.299 24 I C -0.436 175.667 176.117 -0.024 0.000 1.036 24 I CA -0.805 60.478 61.300 -0.027 0.000 1.074 24 I CB 2.225 40.197 38.000 -0.047 0.000 1.258 24 I HN 0.267 nan 8.210 nan 0.000 0.430 25 T N 4.732 119.272 114.554 -0.023 0.000 2.737 25 T HA 0.404 4.754 4.350 -0.000 0.000 0.296 25 T C -0.056 174.629 174.700 -0.024 0.000 0.922 25 T CA -0.283 61.806 62.100 -0.019 0.000 1.079 25 T CB 0.937 69.796 68.868 -0.015 0.000 0.892 25 T HN 0.395 nan 8.240 nan 0.000 0.514 26 V N 3.831 123.732 119.914 -0.020 0.000 2.409 26 V HA 0.305 4.425 4.120 -0.000 0.000 0.291 26 V C 0.254 176.340 176.094 -0.013 0.000 1.020 26 V CA -0.854 61.432 62.300 -0.023 0.000 0.848 26 V CB 1.804 33.612 31.823 -0.025 0.000 0.990 26 V HN 0.926 nan 8.190 nan 0.000 0.430 27 S N 6.088 121.780 115.700 -0.013 0.000 2.474 27 S HA 0.583 5.053 4.470 -0.000 0.000 0.276 27 S C -0.287 174.312 174.600 -0.002 0.000 1.227 27 S CA -0.130 58.066 58.200 -0.006 0.000 1.050 27 S CB 0.476 63.672 63.200 -0.007 0.000 0.939 27 S HN 0.662 nan 8.310 nan 0.000 0.490 28 I N 4.626 125.198 120.570 0.003 0.000 2.499 28 I HA 0.436 4.605 4.170 -0.000 0.000 0.288 28 I C -2.635 173.488 176.117 0.010 0.000 1.048 28 I CA -2.635 58.670 61.300 0.009 0.000 1.062 28 I CB 1.967 39.974 38.000 0.011 0.000 1.238 28 I HN 0.386 nan 8.210 nan 0.000 0.426 29 P HA 0.195 nan 4.420 nan 0.000 0.268 29 P C 0.826 178.133 177.300 0.012 0.000 1.205 29 P CA -0.349 62.758 63.100 0.011 0.000 0.771 29 P CB 0.781 32.489 31.700 0.014 0.000 0.858 30 L N 1.680 122.909 121.223 0.010 0.000 2.081 30 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 30 L C 1.898 178.775 176.870 0.011 0.000 1.080 30 L CA 1.756 56.602 54.840 0.010 0.000 0.754 30 L CB -0.615 41.449 42.059 0.008 0.000 0.893 30 L HN 0.491 nan 8.230 nan 0.000 0.433 31 K N -0.568 119.839 120.400 0.011 0.000 2.211 31 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 31 K C 1.980 178.589 176.600 0.015 0.000 1.050 31 K CA 0.833 57.127 56.287 0.012 0.000 0.945 31 K CB -0.020 32.487 32.500 0.011 0.000 0.732 31 K HN 0.142 nan 8.250 nan 0.000 0.451 32 V N 1.113 121.038 119.914 0.017 0.000 2.379 32 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 32 V C 2.016 178.123 176.094 0.021 0.000 1.035 32 V CA 1.012 63.325 62.300 0.021 0.000 1.035 32 V CB -0.316 31.522 31.823 0.025 0.000 0.673 32 V HN 0.214 nan 8.190 nan 0.000 0.457 33 L N 0.941 122.175 121.223 0.018 0.000 2.189 33 L HA -0.189 4.151 4.340 -0.000 0.000 0.214 33 L C 2.335 179.215 176.870 0.016 0.000 1.097 33 L CA 2.213 57.063 54.840 0.017 0.000 0.764 33 L CB -0.702 41.366 42.059 0.014 0.000 0.900 33 L HN 0.332 nan 8.230 nan 0.000 0.436 34 K N 0.152 120.561 120.400 0.014 0.000 2.025 34 K HA -0.097 4.222 4.320 -0.000 0.000 0.207 34 K C 1.889 178.497 176.600 0.013 0.000 1.049 34 K CA 1.994 58.289 56.287 0.012 0.000 0.933 34 K CB -0.490 32.017 32.500 0.011 0.000 0.714 34 K HN 0.460 nan 8.250 nan 0.000 0.438 35 I N 0.541 121.120 120.570 0.015 0.000 2.394 35 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 35 I C 2.094 178.222 176.117 0.018 0.000 1.136 35 I CA 0.525 61.834 61.300 0.016 0.000 1.425 35 I CB -0.260 37.750 38.000 0.017 0.000 1.079 35 I HN 0.184 nan 8.210 nan 0.000 0.425 36 L N 0.453 121.689 121.223 0.022 0.000 2.027 36 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 36 L C 2.450 179.334 176.870 0.023 0.000 1.074 36 L CA 2.119 56.974 54.840 0.026 0.000 0.745 36 L CB -0.972 41.105 42.059 0.029 0.000 0.898 36 L HN 0.072 nan 8.230 nan 0.000 0.433 37 T N -0.208 114.358 114.554 0.019 0.000 2.720 37 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 37 T C 1.418 176.126 174.700 0.014 0.000 1.037 37 T CA 1.606 63.716 62.100 0.016 0.000 1.144 37 T CB -0.335 68.541 68.868 0.014 0.000 0.864 37 T HN 0.438 nan 8.240 nan 0.000 0.444 38 D N 0.689 121.096 120.400 0.012 0.000 2.144 38 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 38 D C 2.172 178.478 176.300 0.010 0.000 0.984 38 D CA 0.989 54.995 54.000 0.010 0.000 0.834 38 D CB -0.329 40.476 40.800 0.009 0.000 0.955 38 D HN 0.410 nan 8.370 nan 0.000 0.465 39 E N 1.023 121.231 120.200 0.013 0.000 2.152 39 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 39 E C 2.000 178.610 176.600 0.018 0.000 0.983 39 E CA 0.760 57.168 56.400 0.015 0.000 0.818 39 E CB -0.009 29.701 29.700 0.017 0.000 0.758 39 E HN 0.134 nan 8.360 nan 0.000 0.467 40 R N -0.591 119.921 120.500 0.020 0.000 2.075 40 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 40 R C 1.896 178.203 176.300 0.013 0.000 1.126 40 R CA 1.859 57.972 56.100 0.021 0.000 0.963 40 R CB -0.423 29.890 30.300 0.023 0.000 0.858 40 R HN 0.189 nan 8.270 nan 0.000 0.435 41 T N 0.591 115.151 114.554 0.010 0.000 2.746 41 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 41 T C 1.742 176.443 174.700 0.003 0.000 1.039 41 T CA 1.294 63.397 62.100 0.005 0.000 1.142 41 T CB -0.223 68.648 68.868 0.005 0.000 0.866 41 T HN 0.305 nan 8.240 nan 0.000 0.444 42 R N 0.839 121.342 120.500 0.005 0.000 2.091 42 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 42 R C 2.545 178.846 176.300 0.001 0.000 1.136 42 R CA 1.333 57.435 56.100 0.003 0.000 0.959 42 R CB -0.060 30.242 30.300 0.003 0.000 0.856 42 R HN 0.323 nan 8.270 nan 0.000 0.437 43 R N 0.136 120.639 120.500 0.004 0.000 2.092 43 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 43 R C 2.331 178.626 176.300 -0.009 0.000 1.119 43 R CA 1.558 57.658 56.100 0.000 0.000 0.970 43 R CB -0.061 30.244 30.300 0.008 0.000 0.864 43 R HN 0.207 nan 8.270 nan 0.000 0.440 44 K N 0.347 120.743 120.400 -0.007 0.000 2.026 44 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 44 K C 2.146 178.740 176.600 -0.011 0.000 1.048 44 K CA 1.702 57.982 56.287 -0.012 0.000 0.929 44 K CB -0.247 32.248 32.500 -0.008 0.000 0.713 44 K HN 0.152 nan 8.250 nan 0.000 0.439 45 V N -0.218 119.691 119.914 -0.007 0.000 2.626 45 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 45 V C 1.133 177.222 176.094 -0.008 0.000 1.067 45 V CA 1.606 63.902 62.300 -0.007 0.000 1.081 45 V CB -0.396 31.424 31.823 -0.004 0.000 0.686 45 V HN 0.251 nan 8.190 nan 0.000 0.468 46 N N 1.181 119.875 118.700 -0.009 0.000 2.322 46 N HA 0.037 4.777 4.740 -0.000 0.000 0.194 46 N C 0.495 175.996 175.510 -0.014 0.000 1.126 46 N CA 0.663 53.707 53.050 -0.009 0.000 0.845 46 N CB -0.218 38.265 38.487 -0.007 0.000 0.976 46 N HN 0.684 nan 8.380 nan 0.000 0.475 47 N N 0.870 119.559 118.700 -0.018 0.000 2.725 47 N HA -0.174 4.566 4.740 -0.000 0.000 0.251 47 N C -1.233 174.255 175.510 -0.036 0.000 1.031 47 N CA 0.461 53.495 53.050 -0.026 0.000 0.720 47 N CB -1.371 37.102 38.487 -0.023 0.000 0.930 47 N HN 0.299 nan 8.380 nan 0.000 0.543 48 L N 0.268 121.468 121.223 -0.038 0.000 2.344 48 L HA 0.519 4.859 4.340 -0.000 0.000 0.272 48 L C 1.306 178.120 176.870 -0.093 0.000 1.035 48 L CA -1.019 53.792 54.840 -0.049 0.000 0.807 48 L CB 1.302 43.349 42.059 -0.021 0.000 1.237 48 L HN 0.107 nan 8.230 nan 0.000 0.442 49 R N 0.245 120.647 120.500 -0.163 0.000 2.738 49 R HA 0.207 4.546 4.340 -0.000 0.000 0.275 49 R C -0.171 175.935 176.300 -0.324 0.000 1.121 49 R CA -0.680 55.203 56.100 -0.362 0.000 1.207 49 R CB 0.026 29.926 30.300 -0.667 0.000 1.141 49 R HN 0.608 nan 8.270 nan 0.000 0.571 50 H N -2.034 116.930 119.070 -0.178 0.000 2.770 50 H HA -0.155 4.401 4.556 -0.000 0.000 0.309 50 H C -0.610 174.681 175.328 -0.062 0.000 1.206 50 H CA 0.594 56.524 56.048 -0.197 0.000 1.147 50 H CB -1.712 27.835 29.762 -0.359 0.000 1.422 50 H HN 0.705 nan 8.280 nan 0.000 0.420 51 A N 1.218 124.039 122.820 0.001 0.000 3.215 51 A HA 0.461 4.781 4.320 -0.000 0.000 0.269 51 A C 1.027 178.627 177.584 0.026 0.000 1.517 51 A CA 0.450 52.496 52.037 0.016 0.000 1.221 51 A CB 0.025 19.018 19.000 -0.011 0.000 1.160 51 A HN 0.470 nan 8.150 nan 0.000 0.620 52 T N -3.579 111.008 114.554 0.054 0.000 2.901 52 T HA 0.386 4.736 4.350 -0.000 0.000 0.293 52 T C 0.507 175.246 174.700 0.064 0.000 1.084 52 T CA -0.722 61.410 62.100 0.054 0.000 1.008 52 T CB 1.147 70.052 68.868 0.062 0.000 1.170 52 T HN 0.048 nan 8.240 nan 0.000 0.509 53 N N 0.732 119.463 118.700 0.052 0.000 2.216 53 N HA -0.012 4.728 4.740 -0.000 0.000 0.183 53 N C 2.065 177.612 175.510 0.061 0.000 1.017 53 N CA 1.236 54.316 53.050 0.050 0.000 0.861 53 N CB -0.647 37.861 38.487 0.036 0.000 0.986 53 N HN 0.612 nan 8.380 nan 0.000 0.428 54 S N 1.109 116.848 115.700 0.065 0.000 2.353 54 S HA -0.140 4.330 4.470 -0.000 0.000 0.222 54 S C 1.743 176.404 174.600 0.100 0.000 1.035 54 S CA 1.192 59.434 58.200 0.071 0.000 1.025 54 S CB -0.287 62.956 63.200 0.072 0.000 0.902 54 S HN 0.439 nan 8.310 nan 0.000 0.440 55 E N 0.765 121.054 120.200 0.148 0.000 2.077 55 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 55 E C 2.083 178.791 176.600 0.181 0.000 0.989 55 E CA 0.840 57.377 56.400 0.229 0.000 0.800 55 E CB -0.271 29.628 29.700 0.332 0.000 0.746 55 E HN 0.379 nan 8.360 nan 0.000 0.452 56 L N 0.616 121.921 121.223 0.136 0.000 2.093 56 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 56 L C 2.352 179.274 176.870 0.086 0.000 1.085 56 L CA 0.770 55.672 54.840 0.102 0.000 0.755 56 L CB -0.193 41.913 42.059 0.078 0.000 0.904 56 L HN 0.186 nan 8.230 nan 0.000 0.435 57 L N -1.478 119.794 121.223 0.083 0.000 2.056 57 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 57 L C 2.672 179.607 176.870 0.108 0.000 1.078 57 L CA 1.066 55.957 54.840 0.084 0.000 0.749 57 L CB -0.528 41.565 42.059 0.056 0.000 0.901 57 L HN 0.402 nan 8.230 nan 0.000 0.433 58 C N -0.088 119.264 119.300 0.085 0.000 2.429 58 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 58 C C 2.621 177.645 174.990 0.056 0.000 1.262 58 C CA 0.544 59.609 59.018 0.079 0.000 1.733 58 C CB -0.711 27.042 27.740 0.021 0.000 2.010 58 C HN 0.509 nan 8.230 nan 0.000 0.483 59 E N 1.078 121.285 120.200 0.011 0.000 2.058 59 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 59 E C 2.382 178.993 176.600 0.019 0.000 0.997 59 E CA 1.460 57.836 56.400 -0.039 0.000 0.801 59 E CB -0.298 29.398 29.700 -0.007 0.000 0.746 59 E HN 0.669 nan 8.360 nan 0.000 0.450 60 A N 0.973 123.837 122.820 0.074 0.000 1.902 60 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 60 A C 1.984 179.676 177.584 0.179 0.000 1.181 60 A CA 1.183 53.291 52.037 0.118 0.000 0.623 60 A CB -0.682 18.388 19.000 0.117 0.000 0.818 60 A HN 0.336 nan 8.150 nan 0.000 0.443 61 F N 0.545 120.548 119.950 0.088 0.000 2.113 61 F HA -0.086 4.441 4.527 0.000 0.000 0.297 61 F C 1.883 177.777 175.800 0.157 0.000 1.103 61 F CA 1.579 59.663 58.000 0.140 0.000 1.248 61 F CB -0.350 38.666 39.000 0.027 0.000 0.999 61 F HN 0.126 nan 8.300 nan 0.000 0.475 62 L N -0.441 120.719 121.223 -0.104 0.000 2.083 62 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 62 L C 2.529 179.263 176.870 -0.227 0.000 1.083 62 L CA 1.718 56.426 54.840 -0.219 0.000 0.752 62 L CB -0.983 40.987 42.059 -0.148 0.000 0.899 62 L HN 0.281 nan 8.230 nan 0.000 0.433 63 H N 0.054 118.984 119.070 -0.233 0.000 2.326 63 H HA -0.109 4.447 4.556 -0.000 0.000 0.301 63 H C 2.114 177.300 175.328 -0.237 0.000 1.081 63 H CA 1.660 57.562 56.048 -0.244 0.000 1.334 63 H CB 0.096 29.751 29.762 -0.180 0.000 1.385 63 H HN 0.249 nan 8.280 nan 0.000 0.504 64 A N -0.770 121.879 122.820 -0.285 0.000 1.968 64 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 64 A C 1.639 178.825 177.584 -0.664 0.000 1.169 64 A CA 1.209 52.982 52.037 -0.439 0.000 0.638 64 A CB -0.562 18.294 19.000 -0.241 0.000 0.812 64 A HN 0.452 nan 8.150 nan 0.000 0.446 65 F N -0.844 118.804 119.950 -0.503 0.000 2.731 65 F HA 0.109 4.636 4.527 0.001 0.000 0.298 65 F C 2.255 177.864 175.800 -0.318 0.000 1.106 65 F CA 1.203 58.928 58.000 -0.460 0.000 1.329 65 F CB 0.470 39.035 39.000 -0.726 0.000 1.100 65 F HN 0.304 nan 8.300 nan 0.000 0.592 66 T N -4.863 109.582 114.554 -0.182 0.000 2.969 66 T HA 0.406 4.755 4.350 -0.000 0.000 0.258 66 T C 1.712 176.391 174.700 -0.036 0.000 0.962 66 T CA 0.611 62.688 62.100 -0.040 0.000 0.903 66 T CB 0.498 69.386 68.868 0.034 0.000 1.177 66 T HN 0.279 nan 8.240 nan 0.000 0.511 67 G N 1.619 110.257 108.800 -0.270 0.000 2.179 67 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 67 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 67 G C -0.045 174.526 174.900 -0.549 0.000 0.977 67 G CA 0.302 45.200 45.100 -0.337 0.000 0.641 67 G HN 0.936 nan 8.290 nan 0.000 0.533 68 Q N 1.329 120.608 119.800 -0.868 0.000 2.239 68 Q HA 0.336 4.676 4.340 -0.000 0.000 0.286 68 Q C -1.981 173.628 176.000 -0.652 0.000 1.102 68 Q CA -1.174 53.760 55.803 -1.448 0.000 0.936 68 Q CB 0.402 28.561 28.738 -0.964 0.000 1.127 68 Q HN 0.272 nan 8.270 nan 0.000 0.380 69 P HA -0.121 nan 4.420 nan 0.000 0.264 69 P C -0.845 176.314 177.300 -0.235 0.000 1.179 69 P CA 0.497 63.439 63.100 -0.263 0.000 0.763 69 P CB 0.467 32.024 31.700 -0.238 0.000 0.806 70 L N 4.906 125.969 121.223 -0.267 0.000 2.418 70 L HA 0.371 4.711 4.340 -0.000 0.000 0.265 70 L C -1.592 175.205 176.870 -0.121 0.000 1.143 70 L CA -1.961 52.737 54.840 -0.236 0.000 0.809 70 L CB 0.213 42.062 42.059 -0.351 0.000 1.124 70 L HN 0.299 nan 8.230 nan 0.000 0.456 71 P HA 0.102 nan 4.420 nan 0.000 0.275 71 P C -1.222 176.073 177.300 -0.008 0.000 1.228 71 P CA -0.334 62.771 63.100 0.008 0.000 0.786 71 P CB 0.990 32.744 31.700 0.091 0.000 0.927 72 D N 0.173 120.573 120.400 -0.000 0.000 2.348 72 D HA 0.054 4.694 4.640 -0.000 0.000 0.249 72 D C 1.051 177.358 176.300 0.011 0.000 1.110 72 D CA -0.223 53.774 54.000 -0.005 0.000 0.967 72 D CB 0.663 41.460 40.800 -0.004 0.000 1.139 72 D HN 0.202 nan 8.370 nan 0.000 0.466 73 D N 0.774 121.177 120.400 0.005 0.000 2.144 73 D HA -0.129 4.510 4.640 -0.000 0.000 0.199 73 D C 1.758 178.065 176.300 0.012 0.000 0.984 73 D CA 0.973 54.978 54.000 0.009 0.000 0.834 73 D CB -0.275 40.526 40.800 0.002 0.000 0.955 73 D HN 0.405 nan 8.370 nan 0.000 0.465 74 A N 0.885 123.710 122.820 0.009 0.000 1.972 74 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 74 A C 1.739 179.334 177.584 0.019 0.000 1.169 74 A CA 1.526 53.569 52.037 0.010 0.000 0.635 74 A CB -0.269 18.736 19.000 0.007 0.000 0.810 74 A HN 0.083 nan 8.150 nan 0.000 0.446 75 D N -0.349 120.067 120.400 0.027 0.000 2.269 75 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 75 D C 1.610 177.950 176.300 0.068 0.000 0.963 75 D CA 0.826 54.854 54.000 0.046 0.000 0.864 75 D CB -0.013 40.818 40.800 0.051 0.000 0.936 75 D HN 0.488 nan 8.370 nan 0.000 0.505 76 L N -0.061 121.196 121.223 0.056 0.000 2.554 76 L HA 0.138 4.478 4.340 -0.000 0.000 0.225 76 L C 0.801 177.668 176.870 -0.005 0.000 1.104 76 L CA -0.199 54.669 54.840 0.047 0.000 0.866 76 L CB 0.172 42.261 42.059 0.050 0.000 1.047 76 L HN -0.310 nan 8.230 nan 0.000 0.468 77 R N 1.226 121.726 120.500 0.001 0.000 2.502 77 R HA -0.037 4.303 4.340 -0.000 0.000 0.292 77 R C 1.296 177.585 176.300 -0.019 0.000 0.998 77 R CA 0.181 56.275 56.100 -0.011 0.000 1.056 77 R CB 0.348 30.646 30.300 -0.003 0.000 0.939 77 R HN 0.052 nan 8.270 nan 0.000 0.411 78 K N 2.673 123.054 120.400 -0.032 0.000 2.209 78 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 78 K C 1.001 177.589 176.600 -0.020 0.000 1.048 78 K CA 1.572 57.837 56.287 -0.037 0.000 0.940 78 K CB 0.187 32.660 32.500 -0.044 0.000 0.729 78 K HN 0.550 nan 8.250 nan 0.000 0.451 79 E N 0.319 120.512 120.200 -0.012 0.000 2.204 79 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 79 E C 0.530 177.131 176.600 0.001 0.000 0.990 79 E CA 0.872 57.269 56.400 -0.005 0.000 0.821 79 E CB 0.101 29.799 29.700 -0.003 0.000 0.750 79 E HN 0.017 nan 8.360 nan 0.000 0.477 80 R N 0.556 121.059 120.500 0.003 0.000 2.536 80 R HA 0.327 4.667 4.340 -0.000 0.000 0.279 80 R C 0.120 176.431 176.300 0.018 0.000 1.001 80 R CA -0.607 55.501 56.100 0.013 0.000 1.027 80 R CB 1.334 31.644 30.300 0.017 0.000 1.096 80 R HN 0.024 nan 8.270 nan 0.000 0.502 81 S N 0.233 115.950 115.700 0.029 0.000 2.573 81 S HA -0.072 4.397 4.470 -0.000 0.000 0.277 81 S C -0.257 174.381 174.600 0.063 0.000 1.346 81 S CA -0.307 57.918 58.200 0.042 0.000 1.034 81 S CB 0.393 63.622 63.200 0.048 0.000 0.879 81 S HN 0.395 nan 8.310 nan 0.000 0.528 82 D N 2.519 122.970 120.400 0.085 0.000 2.374 82 D HA 0.293 4.933 4.640 -0.000 0.000 0.240 82 D C -0.032 176.379 176.300 0.185 0.000 1.229 82 D CA 0.263 54.347 54.000 0.141 0.000 0.895 82 D CB 0.120 41.013 40.800 0.156 0.000 1.046 82 D HN 0.538 nan 8.370 nan 0.000 0.498 83 E N 1.808 122.102 120.200 0.156 0.000 2.446 83 E HA 0.411 4.761 4.350 -0.000 0.000 0.267 83 E C 0.031 176.643 176.600 0.020 0.000 0.955 83 E CA -1.147 55.328 56.400 0.125 0.000 0.842 83 E CB 1.273 31.025 29.700 0.086 0.000 1.504 83 E HN 0.283 nan 8.360 nan 0.000 0.438 84 I N 2.563 123.031 120.570 -0.170 0.000 2.710 84 I HA 0.029 4.198 4.170 -0.000 0.000 0.286 84 I C -2.092 173.929 176.117 -0.162 0.000 1.181 84 I CA -1.338 59.700 61.300 -0.436 0.000 1.430 84 I CB -0.066 37.519 38.000 -0.691 0.000 1.367 84 I HN 0.119 nan 8.210 nan 0.000 0.577 85 P HA -0.036 nan 4.420 nan 0.000 0.267 85 P C 0.381 177.663 177.300 -0.031 0.000 1.200 85 P CA -0.032 63.051 63.100 -0.028 0.000 0.772 85 P CB 0.498 32.186 31.700 -0.020 0.000 0.855 86 E N 1.948 122.142 120.200 -0.010 0.000 2.110 86 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 86 E C 1.953 178.559 176.600 0.009 0.000 0.988 86 E CA 1.781 58.181 56.400 -0.001 0.000 0.804 86 E CB -0.794 28.908 29.700 0.004 0.000 0.745 86 E HN 0.497 nan 8.360 nan 0.000 0.458 87 A N 1.325 124.147 122.820 0.004 0.000 1.933 87 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 87 A C 2.400 180.017 177.584 0.054 0.000 1.175 87 A CA 1.954 54.001 52.037 0.016 0.000 0.628 87 A CB -0.481 18.514 19.000 -0.008 0.000 0.814 87 A HN 0.264 nan 8.150 nan 0.000 0.444 88 A N -0.301 122.540 122.820 0.034 0.000 1.930 88 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 88 A C 2.111 179.841 177.584 0.244 0.000 1.175 88 A CA 1.661 53.788 52.037 0.151 0.000 0.627 88 A CB -0.379 18.628 19.000 0.013 0.000 0.815 88 A HN 0.512 nan 8.150 nan 0.000 0.443 89 K N -0.571 119.874 120.400 0.075 0.000 2.026 89 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 89 K C 2.142 178.765 176.600 0.038 0.000 1.048 89 K CA 1.660 57.965 56.287 0.030 0.000 0.929 89 K CB -0.157 32.343 32.500 -0.000 0.000 0.713 89 K HN 0.707 nan 8.250 nan 0.000 0.439 90 E N 1.094 121.323 120.200 0.048 0.000 2.051 90 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 90 E C 1.937 178.559 176.600 0.038 0.000 0.991 90 E CA 1.149 57.571 56.400 0.036 0.000 0.799 90 E CB -0.038 29.682 29.700 0.034 0.000 0.748 90 E HN 0.244 nan 8.360 nan 0.000 0.449 91 I N 0.457 121.082 120.570 0.092 0.000 2.361 91 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 91 I C 2.536 178.619 176.117 -0.056 0.000 1.133 91 I CA 0.918 62.265 61.300 0.079 0.000 1.413 91 I CB -0.244 37.913 38.000 0.262 0.000 1.073 91 I HN 0.258 nan 8.210 nan 0.000 0.424 92 M N -0.020 119.533 119.600 -0.078 0.000 2.159 92 M HA -0.193 4.286 4.480 -0.000 0.000 0.263 92 M C 2.464 178.680 176.300 -0.139 0.000 1.063 92 M CA 1.823 56.988 55.300 -0.225 0.000 1.110 92 M CB -0.395 32.084 32.600 -0.202 0.000 1.374 92 M HN 0.141 nan 8.290 nan 0.000 0.411 93 R N 0.206 120.668 120.500 -0.064 0.000 2.075 93 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 93 R C 1.832 178.106 176.300 -0.043 0.000 1.126 93 R CA 1.257 57.334 56.100 -0.039 0.000 0.963 93 R CB -0.333 29.959 30.300 -0.013 0.000 0.858 93 R HN 0.483 nan 8.270 nan 0.000 0.435 94 E N 0.037 120.212 120.200 -0.042 0.000 2.338 94 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 94 E C 1.157 177.719 176.600 -0.063 0.000 1.007 94 E CA 0.587 56.964 56.400 -0.038 0.000 0.849 94 E CB 0.201 29.888 29.700 -0.022 0.000 0.774 94 E HN 0.194 nan 8.360 nan 0.000 0.506 95 M N -0.513 119.025 119.600 -0.103 0.000 2.475 95 M HA 0.177 4.657 4.480 -0.000 0.000 0.261 95 M C 0.896 177.127 176.300 -0.114 0.000 1.177 95 M CA 0.283 55.501 55.300 -0.138 0.000 0.979 95 M CB 0.459 32.912 32.600 -0.245 0.000 1.482 95 M HN 0.202 nan 8.290 nan 0.000 0.484 96 G N 2.056 110.811 108.800 -0.075 0.000 2.179 96 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.257 96 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.257 96 G C 0.088 174.964 174.900 -0.039 0.000 1.010 96 G CA 0.085 45.158 45.100 -0.045 0.000 0.736 96 G HN 0.508 nan 8.290 nan 0.000 0.513 97 I N 0.348 120.874 120.570 -0.074 0.000 2.404 97 I HA 0.244 4.414 4.170 -0.000 0.000 0.293 97 I C 0.209 176.318 176.117 -0.014 0.000 0.992 97 I CA -0.753 60.513 61.300 -0.056 0.000 1.149 97 I CB 1.744 39.608 38.000 -0.226 0.000 1.315 97 I HN 0.136 nan 8.210 nan 0.000 0.446 98 N N 7.639 126.383 118.700 0.073 0.000 2.420 98 N HA 0.216 4.956 4.740 -0.000 0.000 0.249 98 N C -2.003 173.590 175.510 0.138 0.000 1.033 98 N CA -1.529 51.573 53.050 0.086 0.000 0.944 98 N CB 1.751 40.293 38.487 0.092 0.000 1.113 98 N HN 0.277 nan 8.380 nan 0.000 0.502 99 P HA -0.113 nan 4.420 nan 0.000 0.215 99 P C 0.540 177.939 177.300 0.165 0.000 1.153 99 P CA 1.165 64.327 63.100 0.103 0.000 0.853 99 P CB 0.371 32.093 31.700 0.038 0.000 0.788 100 E N -1.282 118.991 120.200 0.121 0.000 2.204 100 E HA -0.106 4.243 4.350 -0.000 0.000 0.195 100 E C 1.638 178.312 176.600 0.123 0.000 0.990 100 E CA 1.702 58.168 56.400 0.110 0.000 0.821 100 E CB -1.011 28.733 29.700 0.073 0.000 0.750 100 E HN 0.397 nan 8.360 nan 0.000 0.477 101 T N -3.933 110.711 114.554 0.150 0.000 3.040 101 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 101 T C 0.372 175.171 174.700 0.165 0.000 1.005 101 T CA -0.591 61.582 62.100 0.123 0.000 0.906 101 T CB -0.239 68.679 68.868 0.084 0.000 1.082 101 T HN 0.202 nan 8.240 nan 0.000 0.531 102 W N 3.393 124.748 121.300 0.091 0.000 2.264 102 W HA 0.214 4.874 4.660 0.000 0.000 0.331 102 W C -0.845 175.778 176.519 0.173 0.000 1.364 102 W CA 0.181 57.608 57.345 0.136 0.000 1.253 102 W CB 0.451 30.016 29.460 0.175 0.000 1.215 102 W HN 0.231 nan 8.180 nan 0.000 0.561 103 E N 6.789 126.629 120.200 -0.600 0.000 2.146 103 E HA 0.136 4.486 4.350 -0.000 0.000 0.282 103 E C -0.873 175.491 176.600 -0.393 0.000 0.989 103 E CA -0.308 55.819 56.400 -0.455 0.000 0.799 103 E CB 1.259 30.720 29.700 -0.399 0.000 1.088 103 E HN 0.442 nan 8.360 nan 0.000 0.397 104 Y N 0.000 120.258 120.300 -0.071 0.000 2.660 104 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 104 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 104 Y CB 0.000 38.752 38.460 0.487 0.000 1.050 104 Y HN 0.000 nan 8.280 nan 0.000 0.758