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 1xwb_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.324 55.300 0.039 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 V N 2.091 122.027 119.914 0.036 0.000 2.382 2 V HA 0.011 4.131 4.120 0.000 0.000 0.250 2 V C -0.389 175.731 176.094 0.045 0.000 1.069 2 V CA 0.200 62.512 62.300 0.020 0.000 1.130 2 V CB -0.893 30.909 31.823 -0.034 0.000 1.165 2 V HN 0.484 nan 8.190 nan 0.000 0.483 3 Y N 4.517 124.792 120.300 -0.042 0.000 2.327 3 Y HA 0.367 4.917 4.550 -0.000 0.000 0.336 3 Y C 0.523 176.399 175.900 -0.041 0.000 1.035 3 Y CA -0.386 57.692 58.100 -0.037 0.000 1.165 3 Y CB 0.768 39.209 38.460 -0.032 0.000 1.181 3 Y HN 0.612 nan 8.280 nan 0.000 0.494 4 Q N 6.510 125.906 119.800 -0.673 0.000 2.295 4 Q HA 0.377 4.717 4.340 0.000 0.000 0.259 4 Q C -0.628 174.838 176.000 -0.891 0.000 0.976 4 Q CA -0.824 54.645 55.803 -0.557 0.000 0.923 4 Q CB 0.875 29.448 28.738 -0.275 0.000 1.185 4 Q HN 0.768 nan 8.270 nan 0.000 0.410 5 V N 2.280 121.910 119.914 -0.473 0.000 2.715 5 V HA 0.122 4.242 4.120 0.000 0.000 0.299 5 V C 0.362 176.341 176.094 -0.192 0.000 1.054 5 V CA 0.108 62.259 62.300 -0.248 0.000 1.077 5 V CB 1.215 32.983 31.823 -0.090 0.000 0.972 5 V HN 0.892 nan 8.190 nan 0.000 0.484 6 K N 2.402 122.752 120.400 -0.084 0.000 2.308 6 K HA 0.246 4.566 4.320 0.000 0.000 0.197 6 K C -0.183 176.397 176.600 -0.033 0.000 1.049 6 K CA 1.004 57.256 56.287 -0.058 0.000 0.991 6 K CB 0.176 32.672 32.500 -0.007 0.000 0.836 6 K HN 1.073 nan 8.250 nan 0.000 0.500 7 D N -1.906 118.488 120.400 -0.010 0.000 2.738 7 D HA 0.053 4.693 4.640 0.000 0.000 0.308 7 D C 0.108 176.420 176.300 0.020 0.000 1.311 7 D CA -0.873 53.128 54.000 0.002 0.000 0.799 7 D CB 1.014 41.821 40.800 0.011 0.000 1.332 7 D HN -0.242 nan 8.370 nan 0.000 0.441 8 K N -0.292 120.127 120.400 0.032 0.000 2.063 8 K HA -0.141 4.179 4.320 0.000 0.000 0.208 8 K C 1.906 178.536 176.600 0.051 0.000 1.048 8 K CA 1.886 58.205 56.287 0.053 0.000 0.928 8 K CB -0.459 32.075 32.500 0.056 0.000 0.713 8 K HN 0.458 nan 8.250 nan 0.000 0.442 9 A N 0.734 123.578 122.820 0.040 0.000 1.969 9 A HA -0.171 4.149 4.320 0.000 0.000 0.218 9 A C 1.829 179.438 177.584 0.042 0.000 1.169 9 A CA 1.931 53.990 52.037 0.037 0.000 0.635 9 A CB -0.595 18.422 19.000 0.029 0.000 0.810 9 A HN 0.525 nan 8.150 nan 0.000 0.445 10 D N -0.565 119.866 120.400 0.051 0.000 2.144 10 D HA -0.121 4.519 4.640 0.000 0.000 0.200 10 D C 1.736 178.086 176.300 0.083 0.000 0.978 10 D CA 1.183 55.228 54.000 0.075 0.000 0.833 10 D CB -0.144 40.719 40.800 0.105 0.000 0.961 10 D HN 0.282 nan 8.370 nan 0.000 0.470 11 L N 0.298 121.560 121.223 0.066 0.000 2.072 11 L HA -0.018 4.322 4.340 0.000 0.000 0.205 11 L C 1.368 178.273 176.870 0.058 0.000 1.079 11 L CA 1.740 56.614 54.840 0.057 0.000 0.752 11 L CB -0.666 41.411 42.059 0.031 0.000 0.906 11 L HN -0.140 nan 8.230 nan 0.000 0.436 12 D N 0.032 120.469 120.400 0.061 0.000 2.123 12 D HA -0.143 4.497 4.640 0.000 0.000 0.196 12 D C 2.156 178.478 176.300 0.037 0.000 0.992 12 D CA 1.501 55.533 54.000 0.055 0.000 0.833 12 D CB -0.619 40.211 40.800 0.049 0.000 0.954 12 D HN 0.511 nan 8.370 nan 0.000 0.455 13 G N 0.150 108.968 108.800 0.030 0.000 2.418 13 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 13 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 13 G C 1.684 176.586 174.900 0.002 0.000 1.158 13 G CA 0.662 45.770 45.100 0.013 0.000 0.771 13 G HN 0.201 nan 8.290 nan 0.000 0.545 14 Q N -0.071 119.735 119.800 0.009 0.000 2.123 14 Q HA 0.168 4.508 4.340 0.000 0.000 0.199 14 Q C 2.542 178.545 176.000 0.004 0.000 0.966 14 Q CA 0.732 56.531 55.803 -0.008 0.000 0.845 14 Q CB -0.330 28.421 28.738 0.021 0.000 0.907 14 Q HN 0.513 nan 8.270 nan 0.000 0.439 15 L N -0.201 121.036 121.223 0.023 0.000 2.083 15 L HA -0.166 4.174 4.340 0.000 0.000 0.209 15 L C 2.343 179.227 176.870 0.024 0.000 1.083 15 L CA 1.710 56.569 54.840 0.032 0.000 0.752 15 L CB -0.889 41.203 42.059 0.056 0.000 0.899 15 L HN 0.395 nan 8.230 nan 0.000 0.433 16 T N -3.223 111.342 114.554 0.018 0.000 2.857 16 T HA -0.148 4.202 4.350 0.000 0.000 0.266 16 T C 1.831 176.533 174.700 0.004 0.000 1.048 16 T CA 0.687 62.794 62.100 0.013 0.000 1.139 16 T CB -0.173 68.702 68.868 0.011 0.000 0.874 16 T HN 0.216 nan 8.240 nan 0.000 0.455 17 K N 1.363 121.759 120.400 -0.006 0.000 2.211 17 K HA 0.188 4.508 4.320 0.000 0.000 0.203 17 K C 2.681 179.275 176.600 -0.010 0.000 1.050 17 K CA 0.960 57.237 56.287 -0.016 0.000 0.945 17 K CB -0.367 32.111 32.500 -0.037 0.000 0.732 17 K HN 0.467 nan 8.250 nan 0.000 0.451 18 A N 0.932 123.751 122.820 -0.003 0.000 1.969 18 A HA -0.136 4.184 4.320 0.000 0.000 0.218 18 A C 1.282 178.873 177.584 0.012 0.000 1.169 18 A CA 1.413 53.453 52.037 0.006 0.000 0.635 18 A CB -0.307 18.700 19.000 0.013 0.000 0.810 18 A HN 0.286 nan 8.150 nan 0.000 0.445 19 S N -3.182 112.526 115.700 0.013 0.000 3.973 19 S HA -0.215 4.255 4.470 0.000 0.000 0.627 19 S C 1.301 175.913 174.600 0.020 0.000 2.126 19 S CA 1.800 60.009 58.200 0.014 0.000 4.069 19 S CB -1.742 61.464 63.200 0.010 0.000 0.220 19 S HN 1.653 nan 8.310 nan 0.000 0.739 20 G N 2.081 110.893 108.800 0.019 0.000 3.026 20 G HA2 0.240 4.200 3.960 0.000 0.000 0.208 20 G HA3 0.240 4.200 3.960 0.000 0.000 0.208 20 G C 0.256 175.172 174.900 0.026 0.000 1.169 20 G CA 0.319 45.432 45.100 0.022 0.000 0.788 20 G HN 0.589 nan 8.290 nan 0.000 0.533 21 K N -0.105 120.311 120.400 0.026 0.000 2.168 21 K HA 0.305 4.625 4.320 0.000 0.000 0.258 21 K C -0.583 176.039 176.600 0.036 0.000 1.010 21 K CA -0.855 55.450 56.287 0.030 0.000 0.929 21 K CB 1.637 34.154 32.500 0.028 0.000 0.998 21 K HN 0.049 nan 8.250 nan 0.000 0.479 22 L N 2.520 123.766 121.223 0.038 0.000 2.410 22 L HA 0.093 4.433 4.340 0.000 0.000 0.273 22 L C -0.898 176.000 176.870 0.045 0.000 1.144 22 L CA 0.145 55.017 54.840 0.054 0.000 0.863 22 L CB 0.887 42.978 42.059 0.052 0.000 1.140 22 L HN 0.242 nan 8.230 nan 0.000 0.463 23 V N 6.321 126.261 119.914 0.044 0.000 2.398 23 V HA 0.388 4.508 4.120 0.000 0.000 0.286 23 V C -0.340 175.722 176.094 -0.053 0.000 1.026 23 V CA -0.662 61.640 62.300 0.004 0.000 0.868 23 V CB 1.780 33.607 31.823 0.007 0.000 0.982 23 V HN 0.511 nan 8.190 nan 0.000 0.443 24 V N 6.974 126.822 119.914 -0.111 0.000 2.328 24 V HA 0.411 4.531 4.120 0.000 0.000 0.278 24 V C -0.083 175.872 176.094 -0.232 0.000 1.021 24 V CA -0.448 61.686 62.300 -0.277 0.000 0.838 24 V CB 1.350 33.047 31.823 -0.210 0.000 0.999 24 V HN 0.605 nan 8.190 nan 0.000 0.447 25 L N 4.261 125.300 121.223 -0.306 0.000 2.257 25 L HA 0.469 4.809 4.340 0.000 0.000 0.290 25 L C -0.111 176.554 176.870 -0.343 0.000 1.044 25 L CA -0.353 54.274 54.840 -0.355 0.000 0.810 25 L CB 1.204 42.992 42.059 -0.453 0.000 1.193 25 L HN 0.556 nan 8.230 nan 0.000 0.425 26 D N 4.076 124.276 120.400 -0.333 0.000 2.456 26 D HA 0.199 4.838 4.640 0.000 0.000 0.219 26 D C -0.641 175.425 176.300 -0.390 0.000 1.126 26 D CA -0.303 53.462 54.000 -0.392 0.000 0.890 26 D CB 0.285 40.998 40.800 -0.145 0.000 1.025 26 D HN 0.063 nan 8.370 nan 0.000 0.511 27 F N 4.861 124.570 119.950 -0.401 0.000 2.471 27 F HA 0.284 4.811 4.527 -0.000 0.000 0.365 27 F C 0.345 176.002 175.800 -0.239 0.000 1.095 27 F CA -0.439 57.384 58.000 -0.295 0.000 1.174 27 F CB 0.180 39.001 39.000 -0.298 0.000 1.105 27 F HN 0.228 nan 8.300 nan 0.000 0.535 28 F N 1.657 121.474 119.950 -0.220 0.000 2.692 28 F HA 0.957 5.484 4.527 -0.000 0.000 0.320 28 F C -1.324 174.274 175.800 -0.336 0.000 1.123 28 F CA -1.463 56.364 58.000 -0.288 0.000 0.961 28 F CB 1.188 40.021 39.000 -0.279 0.000 1.383 28 F HN 0.438 nan 8.300 nan 0.000 0.483 29 A N 0.236 122.788 122.820 -0.446 0.000 2.556 29 A HA 0.548 4.868 4.320 0.000 0.000 0.294 29 A C 0.393 177.731 177.584 -0.409 0.000 1.091 29 A CA -0.154 51.423 52.037 -0.767 0.000 0.704 29 A CB 0.944 19.033 19.000 -1.518 0.000 1.300 29 A HN 1.193 nan 8.150 nan 0.000 0.406 30 T N -1.570 112.787 114.554 -0.328 0.000 2.867 30 T HA -0.122 4.228 4.350 0.000 0.000 0.268 30 T C 1.244 175.932 174.700 -0.020 0.000 1.057 30 T CA 1.709 63.781 62.100 -0.048 0.000 1.136 30 T CB -0.402 68.492 68.868 0.042 0.000 0.874 30 T HN 0.918 nan 8.240 nan 0.000 0.466 31 W N 0.868 122.197 121.300 0.048 0.000 3.292 31 W HA 0.469 5.129 4.660 0.000 0.000 0.263 31 W C 0.258 176.803 176.519 0.044 0.000 1.318 31 W CA -1.379 55.987 57.345 0.036 0.000 1.663 31 W CB -1.195 28.275 29.460 0.017 0.000 1.114 31 W HN 0.227 nan 8.180 nan 0.000 0.706 32 C N 3.324 122.539 119.300 -0.142 0.000 2.223 32 C HA 0.606 5.066 4.460 0.000 0.000 0.324 32 C C 2.034 177.024 174.990 0.001 0.000 1.196 32 C CA 0.382 59.333 59.018 -0.112 0.000 1.628 32 C CB -0.098 27.422 27.740 -0.366 0.000 2.229 32 C HN 0.468 nan 8.230 nan 0.000 0.486 33 G N 6.199 115.040 108.800 0.068 0.000 2.433 33 G HA2 -0.075 3.885 3.960 0.000 0.000 0.216 33 G HA3 -0.075 3.885 3.960 0.000 0.000 0.216 33 G C -0.637 174.288 174.900 0.042 0.000 1.186 33 G CA 0.948 46.083 45.100 0.058 0.000 0.779 33 G HN 0.632 nan 8.290 nan 0.000 0.543 34 P HA -0.000 nan 4.420 nan 0.000 0.219 34 P C 1.678 179.010 177.300 0.053 0.000 1.146 34 P CA 0.713 63.850 63.100 0.062 0.000 0.808 34 P CB -0.104 31.644 31.700 0.080 0.000 0.779 35 C N -0.437 118.873 119.300 0.016 0.000 2.440 35 C HA -0.041 4.419 4.460 0.000 0.000 0.278 35 C C 2.396 177.358 174.990 -0.047 0.000 1.295 35 C CA 0.776 59.785 59.018 -0.014 0.000 1.738 35 C CB -1.223 26.499 27.740 -0.031 0.000 1.987 35 C HN 0.297 nan 8.230 nan 0.000 0.492 36 K N 0.259 120.637 120.400 -0.036 0.000 2.167 36 K HA -0.043 4.277 4.320 0.000 0.000 0.203 36 K C 2.209 178.800 176.600 -0.015 0.000 1.052 36 K CA 0.743 57.004 56.287 -0.044 0.000 0.956 36 K CB -0.318 32.168 32.500 -0.024 0.000 0.735 36 K HN 0.399 nan 8.250 nan 0.000 0.451 37 M N 1.278 120.886 119.600 0.012 0.000 2.108 37 M HA -0.147 4.333 4.480 0.000 0.000 0.261 37 M C 2.167 178.486 176.300 0.032 0.000 1.066 37 M CA 1.504 56.820 55.300 0.026 0.000 1.107 37 M CB -0.246 32.379 32.600 0.042 0.000 1.356 37 M HN 0.087 nan 8.290 nan 0.000 0.406 38 I N -0.339 120.262 120.570 0.052 0.000 2.876 38 I HA -0.063 4.107 4.170 0.000 0.000 0.264 38 I C 2.211 178.355 176.117 0.046 0.000 1.204 38 I CA 0.988 62.336 61.300 0.080 0.000 1.485 38 I CB -0.712 37.399 38.000 0.185 0.000 1.103 38 I HN 0.462 nan 8.210 nan 0.000 0.446 39 S N 1.284 116.981 115.700 -0.005 0.000 2.359 39 S HA -0.140 4.330 4.470 0.000 0.000 0.223 39 S C -0.010 174.571 174.600 -0.031 0.000 1.039 39 S CA 2.348 60.518 58.200 -0.051 0.000 1.042 39 S CB -1.475 61.653 63.200 -0.121 0.000 0.915 39 S HN 0.539 nan 8.310 nan 0.000 0.439 40 P HA -0.113 nan 4.420 nan 0.000 0.216 40 P C 1.292 178.589 177.300 -0.004 0.000 1.150 40 P CA 1.257 64.347 63.100 -0.016 0.000 0.837 40 P CB 0.048 31.741 31.700 -0.012 0.000 0.786 41 K N -0.120 120.284 120.400 0.006 0.000 2.062 41 K HA -0.039 4.281 4.320 0.000 0.000 0.205 41 K C 2.034 178.647 176.600 0.021 0.000 1.051 41 K CA 0.919 57.215 56.287 0.015 0.000 0.941 41 K CB -1.203 31.308 32.500 0.020 0.000 0.719 41 K HN -0.021 nan 8.250 nan 0.000 0.440 42 L N 0.490 121.726 121.223 0.021 0.000 2.043 42 L HA -0.194 4.146 4.340 0.000 0.000 0.212 42 L C 1.947 178.834 176.870 0.028 0.000 1.075 42 L CA 1.614 56.470 54.840 0.027 0.000 0.752 42 L CB -0.289 41.799 42.059 0.049 0.000 0.891 42 L HN 0.118 nan 8.230 nan 0.000 0.432 43 V N -0.221 119.698 119.914 0.008 0.000 2.358 43 V HA -0.255 3.865 4.120 0.000 0.000 0.246 43 V C 2.386 178.486 176.094 0.010 0.000 1.047 43 V CA 1.687 63.989 62.300 0.003 0.000 1.035 43 V CB -0.446 31.369 31.823 -0.015 0.000 0.658 43 V HN 0.465 nan 8.190 nan 0.000 0.452 44 E N -0.058 120.146 120.200 0.007 0.000 2.150 44 E HA -0.159 4.191 4.350 0.000 0.000 0.193 44 E C 2.203 178.805 176.600 0.003 0.000 0.985 44 E CA 1.065 57.462 56.400 -0.004 0.000 0.814 44 E CB -0.123 29.572 29.700 -0.009 0.000 0.752 44 E HN 0.529 nan 8.360 nan 0.000 0.466 45 L N 0.876 122.134 121.223 0.059 0.000 2.156 45 L HA -0.137 4.203 4.340 0.000 0.000 0.208 45 L C 2.721 179.713 176.870 0.204 0.000 1.095 45 L CA 1.103 56.043 54.840 0.167 0.000 0.770 45 L CB -0.437 41.760 42.059 0.231 0.000 0.914 45 L HN 0.148 nan 8.230 nan 0.000 0.439 46 S N -1.369 114.402 115.700 0.118 0.000 2.368 46 S HA -0.175 4.295 4.470 0.000 0.000 0.224 46 S C 1.965 176.606 174.600 0.068 0.000 1.029 46 S CA 1.591 59.855 58.200 0.105 0.000 0.988 46 S CB -0.840 62.397 63.200 0.061 0.000 0.838 46 S HN 0.317 nan 8.310 nan 0.000 0.462 47 T N 2.191 116.756 114.554 0.019 0.000 2.684 47 T HA -0.172 4.178 4.350 0.000 0.000 0.267 47 T C 1.972 176.633 174.700 -0.065 0.000 1.036 47 T CA 1.752 63.842 62.100 -0.017 0.000 1.148 47 T CB -0.537 68.313 68.868 -0.030 0.000 0.863 47 T HN 0.598 nan 8.240 nan 0.000 0.436 48 Q N -0.072 119.642 119.800 -0.144 0.000 2.096 48 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 48 Q C 0.657 176.391 176.000 -0.443 0.000 0.982 48 Q CA 1.524 57.102 55.803 -0.374 0.000 0.850 48 Q CB -0.133 28.234 28.738 -0.619 0.000 0.901 48 Q HN 0.587 nan 8.270 nan 0.000 0.422 49 F N -0.855 119.100 119.950 0.008 0.000 2.837 49 F HA 0.398 4.925 4.527 -0.000 0.000 0.298 49 F C 1.224 177.031 175.800 0.012 0.000 1.161 49 F CA -0.190 57.818 58.000 0.013 0.000 1.353 49 F CB 0.353 39.366 39.000 0.021 0.000 0.951 49 F HN 0.108 nan 8.300 nan 0.000 0.508 50 A N -0.123 122.760 122.820 0.106 0.000 1.978 50 A HA -0.192 4.128 4.320 0.000 0.000 0.220 50 A C 2.138 179.765 177.584 0.072 0.000 1.170 50 A CA 1.949 54.031 52.037 0.074 0.000 0.636 50 A CB -0.337 18.681 19.000 0.030 0.000 0.810 50 A HN 0.312 nan 8.150 nan 0.000 0.448 51 D N -0.223 120.224 120.400 0.077 0.000 2.084 51 D HA -0.110 4.530 4.640 0.000 0.000 0.196 51 D C 1.127 177.471 176.300 0.075 0.000 0.985 51 D CA 1.615 55.654 54.000 0.065 0.000 0.826 51 D CB -0.270 40.566 40.800 0.060 0.000 0.978 51 D HN 0.526 nan 8.370 nan 0.000 0.456 52 N N -0.782 117.984 118.700 0.110 0.000 2.254 52 N HA 0.063 4.803 4.740 0.000 0.000 0.190 52 N C -0.528 175.022 175.510 0.067 0.000 1.107 52 N CA 0.059 53.160 53.050 0.085 0.000 0.869 52 N CB 1.445 39.987 38.487 0.091 0.000 0.983 52 N HN -0.088 nan 8.380 nan 0.000 0.487 53 V N 0.655 120.623 119.914 0.090 0.000 2.709 53 V HA 0.454 4.574 4.120 0.000 0.000 0.308 53 V C -0.653 175.478 176.094 0.061 0.000 1.062 53 V CA -0.952 61.389 62.300 0.068 0.000 0.901 53 V CB 2.516 34.385 31.823 0.076 0.000 1.003 53 V HN -0.307 nan 8.190 nan 0.000 0.425 54 V N 4.542 124.478 119.914 0.038 0.000 2.409 54 V HA 0.471 4.591 4.120 0.000 0.000 0.291 54 V C -0.315 175.788 176.094 0.015 0.000 1.020 54 V CA -0.598 61.719 62.300 0.027 0.000 0.848 54 V CB 1.868 33.700 31.823 0.015 0.000 0.990 54 V HN 0.616 nan 8.190 nan 0.000 0.430 55 V N 6.625 126.553 119.914 0.023 0.000 2.370 55 V HA 0.488 4.608 4.120 0.000 0.000 0.283 55 V C -0.424 175.674 176.094 0.007 0.000 1.023 55 V CA -0.491 61.811 62.300 0.004 0.000 0.857 55 V CB 1.389 33.224 31.823 0.021 0.000 0.985 55 V HN 0.509 nan 8.190 nan 0.000 0.443 56 L N 5.177 126.377 121.223 -0.038 0.000 2.346 56 L HA 0.600 4.940 4.340 0.000 0.000 0.274 56 L C -0.029 176.758 176.870 -0.138 0.000 1.007 56 L CA -0.618 54.193 54.840 -0.048 0.000 0.818 56 L CB 1.748 43.774 42.059 -0.055 0.000 1.284 56 L HN 0.517 nan 8.230 nan 0.000 0.424 57 K N 1.272 121.592 120.400 -0.134 0.000 2.182 57 K HA 0.767 5.087 4.320 0.000 0.000 0.262 57 K C -1.436 175.080 176.600 -0.141 0.000 0.957 57 K CA -0.608 55.621 56.287 -0.097 0.000 0.842 57 K CB 1.960 34.436 32.500 -0.041 0.000 1.099 57 K HN 0.325 nan 8.250 nan 0.000 0.438 58 V N 3.152 122.922 119.914 -0.240 0.000 2.409 58 V HA 0.075 4.195 4.120 0.000 0.000 0.290 58 V C -0.664 175.108 176.094 -0.538 0.000 1.017 58 V CA -0.965 61.072 62.300 -0.439 0.000 0.841 58 V CB 1.434 32.750 31.823 -0.845 0.000 1.003 58 V HN 0.732 nan 8.190 nan 0.000 0.426 59 D N 3.770 123.788 120.400 -0.636 0.000 2.374 59 D HA 0.102 4.742 4.640 0.000 0.000 0.240 59 D C 1.335 177.363 176.300 -0.453 0.000 1.229 59 D CA 0.005 53.443 54.000 -0.936 0.000 0.895 59 D CB 1.889 42.236 40.800 -0.754 0.000 1.046 59 D HN 0.465 nan 8.370 nan 0.000 0.498 60 V N 1.847 121.546 119.914 -0.358 0.000 2.568 60 V HA -0.226 3.894 4.120 0.000 0.000 0.253 60 V C 1.407 177.453 176.094 -0.080 0.000 1.072 60 V CA 1.463 63.692 62.300 -0.117 0.000 1.084 60 V CB -0.262 31.535 31.823 -0.044 0.000 0.676 60 V HN 0.362 nan 8.190 nan 0.000 0.469 61 D N 0.732 121.061 120.400 -0.118 0.000 2.097 61 D HA -0.157 4.483 4.640 0.000 0.000 0.195 61 D C 2.245 178.514 176.300 -0.052 0.000 0.989 61 D CA 2.026 56.005 54.000 -0.034 0.000 0.827 61 D CB -0.121 40.670 40.800 -0.014 0.000 0.966 61 D HN 0.672 nan 8.370 nan 0.000 0.456 62 E N -0.545 119.591 120.200 -0.107 0.000 2.230 62 E HA -0.001 4.349 4.350 0.000 0.000 0.192 62 E C 0.548 177.110 176.600 -0.064 0.000 0.987 62 E CA 0.352 56.702 56.400 -0.083 0.000 0.841 62 E CB 0.455 30.091 29.700 -0.107 0.000 0.783 62 E HN 0.198 nan 8.360 nan 0.000 0.481 63 C N 1.894 121.151 119.300 -0.072 0.000 3.273 63 C HA 0.267 4.727 4.460 0.000 0.000 0.227 63 C C 1.359 176.352 174.990 0.006 0.000 1.409 63 C CA -0.920 58.078 59.018 -0.033 0.000 1.516 63 C CB -0.513 27.197 27.740 -0.050 0.000 1.853 63 C HN 0.337 nan 8.230 nan 0.000 0.472 64 E N 2.009 122.214 120.200 0.008 0.000 2.130 64 E HA -0.254 4.096 4.350 0.000 0.000 0.196 64 E C 1.691 178.317 176.600 0.043 0.000 0.998 64 E CA 1.924 58.339 56.400 0.025 0.000 0.806 64 E CB 0.098 29.809 29.700 0.018 0.000 0.738 64 E HN 0.807 nan 8.360 nan 0.000 0.459 65 D N 0.757 121.182 120.400 0.042 0.000 2.178 65 D HA -0.143 4.497 4.640 0.000 0.000 0.201 65 D C 1.975 178.331 176.300 0.094 0.000 0.980 65 D CA 0.919 54.951 54.000 0.052 0.000 0.842 65 D CB -0.537 40.287 40.800 0.040 0.000 0.948 65 D HN 0.145 nan 8.370 nan 0.000 0.472 66 I N 1.205 121.853 120.570 0.130 0.000 2.333 66 I HA 0.012 4.182 4.170 0.000 0.000 0.246 66 I C 2.995 179.309 176.117 0.328 0.000 1.106 66 I CA 0.651 62.102 61.300 0.251 0.000 1.411 66 I CB -1.514 36.613 38.000 0.212 0.000 1.082 66 I HN 0.343 nan 8.210 nan 0.000 0.420 67 A N -0.240 122.716 122.820 0.227 0.000 1.933 67 A HA -0.252 4.068 4.320 0.000 0.000 0.218 67 A C 2.359 179.953 177.584 0.016 0.000 1.175 67 A CA 2.112 54.206 52.037 0.097 0.000 0.628 67 A CB -0.650 18.388 19.000 0.063 0.000 0.814 67 A HN 0.552 nan 8.150 nan 0.000 0.444 68 M N -0.934 118.695 119.600 0.047 0.000 2.132 68 M HA -0.152 4.328 4.480 0.000 0.000 0.263 68 M C 2.158 178.465 176.300 0.012 0.000 1.065 68 M CA 2.045 57.355 55.300 0.017 0.000 1.122 68 M CB -0.144 32.468 32.600 0.020 0.000 1.365 68 M HN 0.660 nan 8.290 nan 0.000 0.411 69 E N -0.576 119.655 120.200 0.052 0.000 2.077 69 E HA -0.232 4.118 4.350 0.000 0.000 0.193 69 E C 0.921 177.450 176.600 -0.119 0.000 0.989 69 E CA 1.461 57.853 56.400 -0.013 0.000 0.800 69 E CB -0.076 29.649 29.700 0.041 0.000 0.746 69 E HN 0.617 nan 8.360 nan 0.000 0.452 70 Y N 0.761 121.014 120.300 -0.078 0.000 2.461 70 Y HA 0.168 4.718 4.550 -0.000 0.000 0.277 70 Y C 0.311 176.075 175.900 -0.226 0.000 1.182 70 Y CA 0.408 58.411 58.100 -0.162 0.000 1.276 70 Y CB -0.327 37.968 38.460 -0.276 0.000 1.087 70 Y HN 0.096 nan 8.280 nan 0.000 0.519 71 N N 1.097 119.757 118.700 -0.066 0.000 2.667 71 N HA -0.198 4.542 4.740 0.000 0.000 0.263 71 N C -1.153 174.281 175.510 -0.127 0.000 1.038 71 N CA -0.158 52.845 53.050 -0.079 0.000 0.749 71 N CB -0.603 37.851 38.487 -0.056 0.000 0.892 71 N HN -0.036 nan 8.380 nan 0.000 0.546 72 I N 1.546 122.000 120.570 -0.193 0.000 2.371 72 I HA 0.167 4.337 4.170 0.000 0.000 0.290 72 I C 1.545 177.597 176.117 -0.108 0.000 1.028 72 I CA 0.263 61.415 61.300 -0.247 0.000 1.345 72 I CB 1.020 38.764 38.000 -0.426 0.000 1.407 72 I HN 0.549 nan 8.210 nan 0.000 0.501 73 S N 1.928 117.587 115.700 -0.068 0.000 2.930 73 S HA 0.169 4.639 4.470 0.000 0.000 0.253 73 S C 0.729 175.343 174.600 0.023 0.000 1.083 73 S CA -0.124 58.071 58.200 -0.008 0.000 0.836 73 S CB 0.063 63.263 63.200 0.000 0.000 0.814 73 S HN 0.571 nan 8.310 nan 0.000 0.467 74 S N 3.136 118.842 115.700 0.010 0.000 2.610 74 S HA 0.689 5.159 4.470 0.000 0.000 0.273 74 S C -0.496 174.110 174.600 0.010 0.000 1.274 74 S CA -0.426 57.797 58.200 0.037 0.000 1.023 74 S CB 0.781 64.012 63.200 0.052 0.000 0.962 74 S HN 0.341 nan 8.310 nan 0.000 0.523 75 M N 3.569 123.188 119.600 0.030 0.000 2.197 75 M HA 0.417 4.897 4.480 0.000 0.000 0.301 75 M C -2.668 173.632 176.300 -0.000 0.000 0.987 75 M CA -2.476 52.806 55.300 -0.031 0.000 0.921 75 M CB 1.213 33.753 32.600 -0.100 0.000 1.569 75 M HN 0.369 nan 8.290 nan 0.000 0.431 76 P HA 0.437 nan 4.420 nan 0.000 0.278 76 P C -0.731 176.461 177.300 -0.180 0.000 1.266 76 P CA -0.191 62.812 63.100 -0.161 0.000 0.807 76 P CB 0.943 32.475 31.700 -0.280 0.000 1.094 77 T N 0.787 115.165 114.554 -0.293 0.000 2.841 77 T HA 0.547 4.897 4.350 0.000 0.000 0.283 77 T C -0.858 173.553 174.700 -0.481 0.000 1.000 77 T CA -0.010 61.943 62.100 -0.246 0.000 0.977 77 T CB 0.332 69.100 68.868 -0.167 0.000 0.979 77 T HN 0.109 nan 8.240 nan 0.000 0.446 78 F N 2.024 121.814 119.950 -0.266 0.000 2.426 78 F HA 0.564 5.091 4.527 0.000 0.000 0.348 78 F C -0.063 175.501 175.800 -0.393 0.000 1.124 78 F CA -0.896 56.832 58.000 -0.454 0.000 1.008 78 F CB 1.425 39.968 39.000 -0.760 0.000 1.139 78 F HN 0.170 nan 8.300 nan 0.000 0.452 79 V N 4.466 124.263 119.914 -0.194 0.000 2.435 79 V HA 0.400 4.520 4.120 0.000 0.000 0.290 79 V C -0.663 175.265 176.094 -0.276 0.000 1.030 79 V CA -0.885 61.391 62.300 -0.039 0.000 0.881 79 V CB 1.386 33.284 31.823 0.125 0.000 0.983 79 V HN 0.409 nan 8.190 nan 0.000 0.445 80 F N 5.255 125.251 119.950 0.077 0.000 2.402 80 F HA 0.677 5.204 4.527 0.000 0.000 0.355 80 F C -0.066 175.779 175.800 0.076 0.000 1.123 80 F CA -0.593 57.444 58.000 0.061 0.000 1.021 80 F CB 1.238 40.266 39.000 0.047 0.000 1.160 80 F HN 0.156 nan 8.300 nan 0.000 0.451 81 L N 3.838 125.164 121.223 0.172 0.000 2.365 81 L HA 0.634 4.974 4.340 0.000 0.000 0.273 81 L C -0.608 176.328 176.870 0.110 0.000 1.000 81 L CA -0.852 54.073 54.840 0.143 0.000 0.819 81 L CB 2.445 44.583 42.059 0.132 0.000 1.284 81 L HN 0.538 nan 8.230 nan 0.000 0.418 82 K N 3.359 123.816 120.400 0.095 0.000 2.656 82 K HA 0.275 4.595 4.320 0.000 0.000 0.253 82 K C -0.908 175.726 176.600 0.056 0.000 1.002 82 K CA -0.499 55.829 56.287 0.069 0.000 0.880 82 K CB 0.845 33.384 32.500 0.065 0.000 1.232 82 K HN 0.654 nan 8.250 nan 0.000 0.456 83 N N 2.670 121.398 118.700 0.047 0.000 2.783 83 N HA -0.168 4.572 4.740 0.000 0.000 0.247 83 N C 0.374 175.907 175.510 0.038 0.000 1.089 83 N CA 1.578 54.651 53.050 0.037 0.000 0.690 83 N CB -1.328 37.177 38.487 0.031 0.000 0.991 83 N HN 1.123 nan 8.380 nan 0.000 0.552 84 G N -2.525 106.303 108.800 0.046 0.000 2.148 84 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 84 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 84 G C -0.071 174.857 174.900 0.046 0.000 0.981 84 G CA 0.457 45.583 45.100 0.044 0.000 0.670 84 G HN 0.586 nan 8.290 nan 0.000 0.528 85 V N 0.239 120.188 119.914 0.057 0.000 2.487 85 V HA 0.394 4.514 4.120 0.000 0.000 0.298 85 V C 0.646 176.793 176.094 0.088 0.000 1.028 85 V CA -1.033 61.303 62.300 0.059 0.000 0.860 85 V CB 1.882 33.735 31.823 0.049 0.000 0.991 85 V HN 0.236 nan 8.190 nan 0.000 0.427 86 K N 3.120 123.576 120.400 0.094 0.000 2.054 86 K HA 0.098 4.418 4.320 0.000 0.000 0.242 86 K C 1.187 177.863 176.600 0.127 0.000 1.157 86 K CA -0.157 56.209 56.287 0.133 0.000 1.079 86 K CB 0.470 33.045 32.500 0.125 0.000 1.331 86 K HN 0.709 nan 8.250 nan 0.000 0.317 87 V N -0.416 119.581 119.914 0.138 0.000 2.407 87 V HA -0.135 3.985 4.120 0.000 0.000 0.248 87 V C 0.758 176.907 176.094 0.093 0.000 1.055 87 V CA 1.174 63.534 62.300 0.100 0.000 1.049 87 V CB -0.506 31.367 31.823 0.084 0.000 0.662 87 V HN 0.550 nan 8.190 nan 0.000 0.455 88 E N -1.245 119.058 120.200 0.172 0.000 2.430 88 E HA 0.604 4.954 4.350 0.000 0.000 0.279 88 E C -1.113 175.712 176.600 0.375 0.000 1.003 88 E CA -0.654 55.833 56.400 0.146 0.000 0.801 88 E CB 2.135 31.736 29.700 -0.164 0.000 1.313 88 E HN 0.442 nan 8.360 nan 0.000 0.459 89 E N 2.011 122.408 120.200 0.328 0.000 2.388 89 E HA 0.495 4.845 4.350 0.000 0.000 0.289 89 E C -1.740 175.064 176.600 0.341 0.000 0.944 89 E CA -0.584 56.014 56.400 0.331 0.000 0.792 89 E CB 0.739 30.565 29.700 0.210 0.000 1.239 89 E HN 0.399 nan 8.360 nan 0.000 0.412 90 F N 1.230 121.380 119.950 0.332 0.000 2.668 90 F HA 0.888 5.415 4.527 0.000 0.000 0.309 90 F C -1.185 174.768 175.800 0.255 0.000 1.117 90 F CA -0.971 57.170 58.000 0.236 0.000 0.951 90 F CB 0.966 40.082 39.000 0.194 0.000 1.323 90 F HN 0.435 nan 8.300 nan 0.000 0.451 91 A N 1.345 124.433 122.820 0.447 0.000 2.282 91 A HA 0.919 5.239 4.320 0.000 0.000 0.319 91 A C 0.413 178.265 177.584 0.447 0.000 1.121 91 A CA -0.313 51.909 52.037 0.308 0.000 0.836 91 A CB 0.241 19.350 19.000 0.182 0.000 1.146 91 A HN 2.576 nan 8.150 nan 0.000 0.494 92 G N -1.405 107.592 108.800 0.327 0.000 2.707 92 G HA2 0.435 4.395 3.960 0.000 0.000 0.686 92 G HA3 0.435 4.395 3.960 0.000 0.000 0.686 92 G C 0.005 175.166 174.900 0.434 0.000 1.315 92 G CA -0.221 45.064 45.100 0.308 0.000 0.832 92 G HN 2.192 nan 8.290 nan 0.000 0.573 93 A N 0.560 123.563 122.820 0.304 0.000 3.249 93 A HA 0.579 4.899 4.320 0.000 0.000 0.297 93 A C 0.469 178.174 177.584 0.201 0.000 1.302 93 A CA 0.015 52.235 52.037 0.304 0.000 1.074 93 A CB -0.188 18.934 19.000 0.204 0.000 1.132 93 A HN 0.918 nan 8.150 nan 0.000 0.575 94 N N 1.291 120.111 118.700 0.200 0.000 2.462 94 N HA 0.395 5.135 4.740 0.000 0.000 0.242 94 N C 0.959 176.489 175.510 0.033 0.000 1.010 94 N CA 0.468 53.554 53.050 0.059 0.000 0.939 94 N CB 1.496 39.954 38.487 -0.050 0.000 1.127 94 N HN 0.327 nan 8.380 nan 0.000 0.509 95 A N 4.870 127.705 122.820 0.025 0.000 1.929 95 A HA -0.089 4.231 4.320 0.000 0.000 0.216 95 A C 1.963 179.541 177.584 -0.010 0.000 1.176 95 A CA 1.144 53.187 52.037 0.010 0.000 0.628 95 A CB -0.096 18.915 19.000 0.019 0.000 0.816 95 A HN 0.729 nan 8.150 nan 0.000 0.444 96 K N -0.625 119.758 120.400 -0.028 0.000 2.002 96 K HA -0.153 4.167 4.320 0.000 0.000 0.209 96 K C 2.336 178.886 176.600 -0.084 0.000 1.048 96 K CA 1.495 57.756 56.287 -0.042 0.000 0.930 96 K CB -0.221 32.252 32.500 -0.046 0.000 0.714 96 K HN 0.405 nan 8.250 nan 0.000 0.438 97 R N 1.168 121.572 120.500 -0.160 0.000 2.117 97 R HA -0.176 4.164 4.340 0.000 0.000 0.243 97 R C 2.370 178.560 176.300 -0.184 0.000 1.143 97 R CA 1.264 57.179 56.100 -0.310 0.000 0.968 97 R CB -0.261 29.635 30.300 -0.674 0.000 0.863 97 R HN 0.146 nan 8.270 nan 0.000 0.444 98 L N 0.793 122.013 121.223 -0.005 0.000 2.072 98 L HA -0.089 4.251 4.340 0.000 0.000 0.205 98 L C 2.117 179.027 176.870 0.066 0.000 1.079 98 L CA 1.981 56.921 54.840 0.166 0.000 0.752 98 L CB -0.468 41.569 42.059 -0.036 0.000 0.906 98 L HN 0.229 nan 8.230 nan 0.000 0.436 99 E N -0.619 119.597 120.200 0.026 0.000 2.051 99 E HA -0.249 4.101 4.350 0.000 0.000 0.192 99 E C 1.727 178.317 176.600 -0.017 0.000 0.991 99 E CA 1.554 57.979 56.400 0.042 0.000 0.799 99 E CB -0.057 29.690 29.700 0.077 0.000 0.748 99 E HN 0.542 nan 8.360 nan 0.000 0.449 100 D N -0.064 120.310 120.400 -0.044 0.000 2.104 100 D HA -0.154 4.486 4.640 0.000 0.000 0.194 100 D C 2.048 178.276 176.300 -0.120 0.000 0.994 100 D CA 1.163 55.118 54.000 -0.075 0.000 0.830 100 D CB -0.250 40.493 40.800 -0.094 0.000 0.959 100 D HN 0.118 nan 8.370 nan 0.000 0.452 101 V N 0.804 120.626 119.914 -0.153 0.000 2.427 101 V HA -0.209 3.911 4.120 0.000 0.000 0.248 101 V C 2.739 178.673 176.094 -0.267 0.000 1.051 101 V CA 0.823 62.959 62.300 -0.273 0.000 1.048 101 V CB -0.429 31.122 31.823 -0.454 0.000 0.666 101 V HN 0.126 nan 8.190 nan 0.000 0.456 102 I N -0.397 120.075 120.570 -0.163 0.000 2.179 102 I HA -0.232 3.938 4.170 0.000 0.000 0.242 102 I C 2.457 178.397 176.117 -0.295 0.000 1.088 102 I CA 1.500 62.687 61.300 -0.189 0.000 1.357 102 I CB -1.112 36.718 38.000 -0.283 0.000 1.051 102 I HN 0.452 nan 8.210 nan 0.000 0.409 103 K N 0.575 120.812 120.400 -0.272 0.000 2.147 103 K HA -0.082 4.238 4.320 0.000 0.000 0.205 103 K C 2.030 178.561 176.600 -0.116 0.000 1.049 103 K CA 1.480 57.653 56.287 -0.189 0.000 0.936 103 K CB -0.343 32.118 32.500 -0.064 0.000 0.722 103 K HN 0.511 nan 8.250 nan 0.000 0.446 104 A N 0.703 123.454 122.820 -0.115 0.000 2.251 104 A HA 0.028 4.348 4.320 0.000 0.000 0.209 104 A C 0.588 178.124 177.584 -0.080 0.000 1.187 104 A CA 0.629 52.614 52.037 -0.087 0.000 0.823 104 A CB -0.066 18.879 19.000 -0.092 0.000 0.846 104 A HN 0.266 nan 8.150 nan 0.000 0.486 105 N N -1.161 117.485 118.700 -0.090 0.000 2.184 105 N HA 0.197 4.937 4.740 0.000 0.000 0.234 105 N C -0.065 175.426 175.510 -0.032 0.000 1.282 105 N CA 0.418 53.437 53.050 -0.052 0.000 0.877 105 N CB 1.118 39.577 38.487 -0.047 0.000 1.184 105 N HN 0.416 nan 8.380 nan 0.000 0.510 106 I N 0.000 120.537 120.570 -0.054 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 106 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494