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 1wrd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 0.000 1 M C 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.073 0.000 0.000 2 Q N 2.326 122.026 119.800 -0.166 0.000 2.333 2 Q HA 0.808 5.148 4.340 0.000 0.000 0.265 2 Q C -1.452 174.273 176.000 -0.458 0.000 0.989 2 Q CA -0.758 54.873 55.803 -0.287 0.000 0.842 2 Q CB 1.813 30.384 28.738 -0.279 0.000 1.262 2 Q HN 0.681 nan 8.270 nan 0.000 0.451 3 I N -0.681 119.596 120.570 -0.487 0.000 2.910 3 I HA 0.663 4.833 4.170 0.000 0.000 0.310 3 I C -1.242 174.478 176.117 -0.661 0.000 1.043 3 I CA -1.165 59.837 61.300 -0.497 0.000 1.053 3 I CB 1.620 39.483 38.000 -0.228 0.000 1.242 3 I HN 0.355 nan 8.210 nan 0.000 0.452 4 F N 2.379 122.305 119.950 -0.040 0.000 2.495 4 F HA 0.669 5.196 4.527 0.000 0.000 0.327 4 F C -0.307 175.455 175.800 -0.063 0.000 1.103 4 F CA -1.032 56.942 58.000 -0.043 0.000 0.949 4 F CB 2.092 41.070 39.000 -0.038 0.000 1.142 4 F HN 0.087 nan 8.300 nan 0.000 0.457 5 V N 3.235 123.214 119.914 0.107 0.000 2.349 5 V HA 0.345 4.465 4.120 0.000 0.000 0.284 5 V C -0.452 175.666 176.094 0.040 0.000 1.014 5 V CA -1.112 61.209 62.300 0.034 0.000 0.826 5 V CB 1.340 33.171 31.823 0.013 0.000 1.009 5 V HN 0.655 nan 8.190 nan 0.000 0.431 6 K N 2.948 123.346 120.400 -0.004 0.000 2.185 6 K HA 0.596 4.916 4.320 0.000 0.000 0.269 6 K C 0.446 177.107 176.600 0.101 0.000 0.987 6 K CA -0.465 55.844 56.287 0.037 0.000 0.865 6 K CB 1.981 34.490 32.500 0.014 0.000 1.090 6 K HN 0.807 nan 8.250 nan 0.000 0.450 7 T N -1.001 113.604 114.554 0.086 0.000 2.849 7 T HA 0.293 4.643 4.350 0.000 0.000 0.276 7 T C 0.890 175.644 174.700 0.090 0.000 0.971 7 T CA -0.812 61.338 62.100 0.084 0.000 0.949 7 T CB 0.438 69.337 68.868 0.051 0.000 1.093 7 T HN 0.447 nan 8.240 nan 0.000 0.545 8 L N 0.963 122.223 121.223 0.061 0.000 2.728 8 L HA 0.232 4.572 4.340 0.000 0.000 0.235 8 L C 1.457 178.343 176.870 0.026 0.000 1.197 8 L CA 0.024 54.888 54.840 0.039 0.000 0.992 8 L CB -0.387 41.681 42.059 0.016 0.000 1.263 8 L HN 1.009 nan 8.230 nan 0.000 0.484 9 T N -4.805 109.767 114.554 0.030 0.000 3.296 9 T HA 0.319 4.669 4.350 0.000 0.000 0.285 9 T C 1.162 175.875 174.700 0.021 0.000 1.014 9 T CA 0.231 62.344 62.100 0.021 0.000 0.920 9 T CB 0.806 69.686 68.868 0.019 0.000 1.143 9 T HN 0.310 nan 8.240 nan 0.000 0.522 10 G N 1.676 110.491 108.800 0.026 0.000 2.148 10 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 10 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 10 G C -0.148 174.766 174.900 0.023 0.000 0.981 10 G CA 0.396 45.509 45.100 0.022 0.000 0.670 10 G HN 0.878 nan 8.290 nan 0.000 0.528 11 K N 0.501 120.919 120.400 0.030 0.000 2.182 11 K HA 0.618 4.938 4.320 0.000 0.000 0.262 11 K C -0.722 175.901 176.600 0.039 0.000 0.957 11 K CA -0.422 55.884 56.287 0.031 0.000 0.842 11 K CB 1.078 33.596 32.500 0.029 0.000 1.099 11 K HN 0.002 nan 8.250 nan 0.000 0.438 12 T N 5.148 119.727 114.554 0.041 0.000 2.772 12 T HA 0.410 4.760 4.350 0.000 0.000 0.288 12 T C -0.257 174.491 174.700 0.081 0.000 0.994 12 T CA -0.534 61.602 62.100 0.061 0.000 0.951 12 T CB 0.296 69.192 68.868 0.048 0.000 0.933 12 T HN 0.452 nan 8.240 nan 0.000 0.447 13 I N 3.181 123.803 120.570 0.086 0.000 2.312 13 I HA 0.273 4.443 4.170 0.000 0.000 0.290 13 I C 0.424 176.588 176.117 0.079 0.000 1.008 13 I CA -0.576 60.764 61.300 0.066 0.000 1.226 13 I CB 1.374 39.395 38.000 0.035 0.000 1.371 13 I HN 0.445 nan 8.210 nan 0.000 0.468 14 T N 7.705 122.297 114.554 0.062 0.000 2.733 14 T HA 0.548 4.898 4.350 0.000 0.000 0.294 14 T C -0.101 174.550 174.700 -0.082 0.000 0.956 14 T CA -0.314 61.777 62.100 -0.015 0.000 0.987 14 T CB 0.483 69.371 68.868 0.034 0.000 0.920 14 T HN 0.282 nan 8.240 nan 0.000 0.470 15 L N 2.744 123.876 121.223 -0.152 0.000 2.342 15 L HA 0.590 4.930 4.340 0.000 0.000 0.271 15 L C 0.063 176.843 176.870 -0.150 0.000 1.008 15 L CA -1.113 53.654 54.840 -0.121 0.000 0.818 15 L CB 1.953 43.954 42.059 -0.098 0.000 1.296 15 L HN 0.441 nan 8.230 nan 0.000 0.427 16 E N 2.595 122.732 120.200 -0.104 0.000 2.055 16 E HA 0.469 4.819 4.350 0.000 0.000 0.274 16 E C -0.970 175.582 176.600 -0.080 0.000 0.949 16 E CA -0.471 55.871 56.400 -0.096 0.000 0.775 16 E CB 1.019 30.677 29.700 -0.069 0.000 1.097 16 E HN 0.366 nan 8.360 nan 0.000 0.404 17 V N 0.737 120.597 119.914 -0.090 0.000 3.145 17 V HA 0.739 4.859 4.120 0.000 0.000 0.311 17 V C -0.545 175.511 176.094 -0.064 0.000 1.238 17 V CA -0.910 61.347 62.300 -0.072 0.000 1.066 17 V CB 2.132 33.908 31.823 -0.079 0.000 1.144 17 V HN 0.440 nan 8.190 nan 0.000 0.465 18 E N 0.212 120.380 120.200 -0.053 0.000 2.288 18 E HA 0.471 4.822 4.350 0.000 0.000 0.268 18 E C -2.377 174.196 176.600 -0.044 0.000 0.885 18 E CA -2.103 54.270 56.400 -0.045 0.000 0.767 18 E CB 2.127 31.807 29.700 -0.034 0.000 1.220 18 E HN 0.441 nan 8.360 nan 0.000 0.427 19 P HA -0.185 nan 4.420 nan 0.000 0.217 19 P C 1.145 178.425 177.300 -0.032 0.000 1.148 19 P CA 1.618 64.695 63.100 -0.039 0.000 0.828 19 P CB 0.294 31.975 31.700 -0.032 0.000 0.783 20 S N -2.774 112.909 115.700 -0.028 0.000 2.527 20 S HA -0.010 4.460 4.470 0.000 0.000 0.222 20 S C 0.680 175.268 174.600 -0.021 0.000 0.985 20 S CA 0.046 58.232 58.200 -0.024 0.000 0.921 20 S CB -0.885 62.302 63.200 -0.021 0.000 0.772 20 S HN 0.034 nan 8.310 nan 0.000 0.529 21 D N 3.749 124.134 120.400 -0.024 0.000 2.493 21 D HA 0.194 4.834 4.640 0.000 0.000 0.240 21 D C 0.745 177.039 176.300 -0.009 0.000 1.142 21 D CA 0.641 54.629 54.000 -0.020 0.000 0.872 21 D CB 1.064 41.846 40.800 -0.029 0.000 1.173 21 D HN 0.521 nan 8.370 nan 0.000 0.467 22 T N -0.734 113.819 114.554 -0.001 0.000 2.874 22 T HA 0.202 4.552 4.350 0.000 0.000 0.281 22 T C 1.733 176.446 174.700 0.022 0.000 0.994 22 T CA -0.906 61.204 62.100 0.016 0.000 1.015 22 T CB 0.814 69.690 68.868 0.014 0.000 1.028 22 T HN 0.113 nan 8.240 nan 0.000 0.523 23 I N 0.517 121.116 120.570 0.050 0.000 2.361 23 I HA -0.104 4.066 4.170 0.000 0.000 0.251 23 I C 2.530 178.658 176.117 0.018 0.000 1.133 23 I CA 1.487 62.810 61.300 0.038 0.000 1.413 23 I CB -1.369 36.673 38.000 0.069 0.000 1.073 23 I HN 0.938 nan 8.210 nan 0.000 0.424 24 E N 1.458 121.671 120.200 0.021 0.000 2.051 24 E HA -0.235 4.115 4.350 0.000 0.000 0.192 24 E C 1.868 178.471 176.600 0.004 0.000 0.991 24 E CA 1.610 58.017 56.400 0.013 0.000 0.799 24 E CB -0.057 29.651 29.700 0.013 0.000 0.748 24 E HN 0.593 nan 8.360 nan 0.000 0.449 25 N N -0.189 118.512 118.700 0.001 0.000 2.120 25 N HA -0.158 4.582 4.740 0.000 0.000 0.188 25 N C 1.957 177.460 175.510 -0.011 0.000 1.024 25 N CA 1.314 54.360 53.050 -0.006 0.000 0.852 25 N CB 0.060 38.541 38.487 -0.009 0.000 1.003 25 N HN 0.017 nan 8.380 nan 0.000 0.424 26 V N 1.667 121.573 119.914 -0.013 0.000 2.343 26 V HA -0.217 3.903 4.120 0.000 0.000 0.247 26 V C 2.066 178.150 176.094 -0.016 0.000 1.051 26 V CA 1.603 63.890 62.300 -0.022 0.000 1.036 26 V CB -0.425 31.381 31.823 -0.030 0.000 0.654 26 V HN 0.269 nan 8.190 nan 0.000 0.451 27 K N 0.383 120.777 120.400 -0.009 0.000 2.097 27 K HA -0.111 4.209 4.320 0.000 0.000 0.206 27 K C 2.329 178.927 176.600 -0.004 0.000 1.049 27 K CA 1.435 57.719 56.287 -0.005 0.000 0.933 27 K CB -0.421 32.079 32.500 0.000 0.000 0.717 27 K HN 0.475 nan 8.250 nan 0.000 0.442 28 A N 1.918 124.736 122.820 -0.005 0.000 1.902 28 A HA -0.199 4.121 4.320 0.000 0.000 0.217 28 A C 1.890 179.470 177.584 -0.007 0.000 1.181 28 A CA 1.515 53.550 52.037 -0.005 0.000 0.623 28 A CB -0.280 18.718 19.000 -0.005 0.000 0.818 28 A HN 0.190 nan 8.150 nan 0.000 0.443 29 K N -0.474 119.919 120.400 -0.012 0.000 2.097 29 K HA -0.046 4.274 4.320 0.000 0.000 0.206 29 K C 1.769 178.361 176.600 -0.012 0.000 1.049 29 K CA 1.472 57.749 56.287 -0.015 0.000 0.933 29 K CB -0.349 32.137 32.500 -0.023 0.000 0.717 29 K HN 0.539 nan 8.250 nan 0.000 0.442 30 I N 1.087 121.651 120.570 -0.010 0.000 2.226 30 I HA -0.308 3.862 4.170 0.000 0.000 0.245 30 I C 2.798 178.914 176.117 -0.002 0.000 1.100 30 I CA 1.252 62.549 61.300 -0.006 0.000 1.374 30 I CB -0.220 37.778 38.000 -0.003 0.000 1.057 30 I HN 0.294 nan 8.210 nan 0.000 0.413 31 Q N 0.933 120.732 119.800 -0.002 0.000 2.119 31 Q HA -0.255 4.085 4.340 0.000 0.000 0.201 31 Q C 1.625 177.624 176.000 -0.001 0.000 0.972 31 Q CA 1.933 57.736 55.803 0.000 0.000 0.847 31 Q CB 0.055 28.793 28.738 0.000 0.000 0.903 31 Q HN 0.412 nan 8.270 nan 0.000 0.433 32 D N 0.435 120.833 120.400 -0.003 0.000 2.123 32 D HA -0.186 4.454 4.640 0.000 0.000 0.196 32 D C 1.455 177.753 176.300 -0.003 0.000 0.992 32 D CA 1.879 55.877 54.000 -0.004 0.000 0.833 32 D CB 0.098 40.894 40.800 -0.006 0.000 0.954 32 D HN 0.480 nan 8.370 nan 0.000 0.455 33 K N -0.878 119.520 120.400 -0.003 0.000 2.360 33 K HA 0.180 4.500 4.320 0.000 0.000 0.196 33 K C 0.954 177.556 176.600 0.002 0.000 1.049 33 K CA 0.299 56.586 56.287 -0.001 0.000 1.049 33 K CB 0.678 33.176 32.500 -0.003 0.000 0.881 33 K HN -0.118 nan 8.250 nan 0.000 0.542 34 E N 0.484 120.686 120.200 0.003 0.000 2.453 34 E HA 0.105 4.455 4.350 0.000 0.000 0.211 34 E C 0.882 177.485 176.600 0.006 0.000 0.897 34 E CA 0.729 57.132 56.400 0.006 0.000 1.063 34 E CB 1.218 30.923 29.700 0.008 0.000 1.080 34 E HN 0.474 nan 8.360 nan 0.000 0.512 35 G N 2.086 110.889 108.800 0.004 0.000 2.143 35 G HA2 -0.272 3.688 3.960 0.000 0.000 0.249 35 G HA3 -0.272 3.688 3.960 0.000 0.000 0.249 35 G C 0.280 175.183 174.900 0.005 0.000 0.981 35 G CA 0.316 45.419 45.100 0.004 0.000 0.665 35 G HN 0.232 nan 8.290 nan 0.000 0.528 36 I N 1.655 122.229 120.570 0.005 0.000 2.312 36 I HA 0.267 4.437 4.170 0.000 0.000 0.291 36 I C -1.972 174.148 176.117 0.005 0.000 1.031 36 I CA -2.331 58.973 61.300 0.006 0.000 1.293 36 I CB 1.370 39.375 38.000 0.009 0.000 1.403 36 I HN -0.153 nan 8.210 nan 0.000 0.484 37 P HA 0.063 nan 4.420 nan 0.000 0.265 37 P C -2.040 175.263 177.300 0.005 0.000 1.193 37 P CA -0.861 62.242 63.100 0.005 0.000 0.765 37 P CB 0.245 31.948 31.700 0.005 0.000 0.823 38 P HA -0.203 nan 4.420 nan 0.000 0.216 38 P C 0.741 178.045 177.300 0.007 0.000 1.153 38 P CA 1.515 64.618 63.100 0.005 0.000 0.858 38 P CB -0.045 31.658 31.700 0.005 0.000 0.789 39 D N -1.250 119.154 120.400 0.007 0.000 2.309 39 D HA -0.133 4.507 4.640 0.000 0.000 0.212 39 D C 1.573 177.878 176.300 0.008 0.000 0.968 39 D CA 1.010 55.015 54.000 0.007 0.000 0.882 39 D CB -0.350 40.454 40.800 0.006 0.000 0.918 39 D HN 0.340 nan 8.370 nan 0.000 0.503 40 Q N -0.444 119.361 119.800 0.007 0.000 2.219 40 Q HA 0.143 4.483 4.340 0.000 0.000 0.209 40 Q C -0.141 175.865 176.000 0.009 0.000 0.854 40 Q CA -0.045 55.763 55.803 0.008 0.000 0.960 40 Q CB 0.699 29.441 28.738 0.007 0.000 1.116 40 Q HN 0.306 nan 8.270 nan 0.000 0.500 41 Q N 0.853 120.659 119.800 0.009 0.000 2.278 41 Q HA 0.356 4.696 4.340 0.000 0.000 0.257 41 Q C -0.668 175.339 176.000 0.011 0.000 0.928 41 Q CA -0.107 55.702 55.803 0.011 0.000 0.932 41 Q CB 1.361 30.105 28.738 0.009 0.000 1.221 41 Q HN -0.026 nan 8.270 nan 0.000 0.434 42 R N 2.986 123.494 120.500 0.014 0.000 2.272 42 R HA 0.381 4.722 4.340 0.000 0.000 0.323 42 R C -0.795 175.516 176.300 0.017 0.000 1.002 42 R CA -0.379 55.728 56.100 0.013 0.000 0.900 42 R CB 0.849 31.157 30.300 0.013 0.000 1.151 42 R HN 0.433 nan 8.270 nan 0.000 0.507 43 L N 5.124 126.350 121.223 0.005 0.000 2.312 43 L HA 0.522 4.862 4.340 0.000 0.000 0.281 43 L C -0.080 176.790 176.870 0.001 0.000 1.070 43 L CA -0.427 54.416 54.840 0.005 0.000 0.805 43 L CB 1.050 43.095 42.059 -0.023 0.000 1.174 43 L HN 0.461 nan 8.230 nan 0.000 0.434 44 I N 2.847 123.450 120.570 0.055 0.000 2.647 44 I HA 0.373 4.543 4.170 0.000 0.000 0.295 44 I C -1.208 175.019 176.117 0.184 0.000 1.078 44 I CA -0.547 60.801 61.300 0.080 0.000 1.048 44 I CB 2.551 40.606 38.000 0.093 0.000 1.239 44 I HN 0.336 nan 8.210 nan 0.000 0.421 45 F N 5.516 125.437 119.950 -0.049 0.000 2.539 45 F HA 0.642 5.169 4.527 0.000 0.000 0.328 45 F C 0.619 176.430 175.800 0.019 0.000 1.148 45 F CA -0.854 57.133 58.000 -0.022 0.000 0.940 45 F CB 1.535 40.480 39.000 -0.092 0.000 1.194 45 F HN 0.683 nan 8.300 nan 0.000 0.438 46 A N 3.947 126.522 122.820 -0.407 0.000 2.783 46 A HA 0.122 4.442 4.320 0.000 0.000 0.292 46 A C 1.687 179.169 177.584 -0.171 0.000 1.495 46 A CA 1.571 53.376 52.037 -0.388 0.000 0.787 46 A CB -2.119 16.472 19.000 -0.683 0.000 1.017 46 A HN 2.675 nan 8.150 nan 0.000 0.516 47 G N -1.877 106.879 108.800 -0.073 0.000 2.179 47 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 47 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 47 G C 0.069 174.954 174.900 -0.024 0.000 0.977 47 G CA 1.272 46.343 45.100 -0.048 0.000 0.641 47 G HN 1.541 nan 8.290 nan 0.000 0.533 48 K N 0.429 120.821 120.400 -0.014 0.000 2.235 48 K HA 0.546 4.866 4.320 0.000 0.000 0.266 48 K C 0.235 176.825 176.600 -0.018 0.000 0.980 48 K CA -0.753 55.539 56.287 0.008 0.000 0.849 48 K CB 0.821 33.351 32.500 0.050 0.000 1.098 48 K HN 0.086 nan 8.250 nan 0.000 0.445 49 Q N 3.429 123.221 119.800 -0.013 0.000 2.332 49 Q HA 0.204 4.544 4.340 0.000 0.000 0.263 49 Q C -1.036 174.903 176.000 -0.101 0.000 0.979 49 Q CA 0.183 55.967 55.803 -0.032 0.000 0.885 49 Q CB 0.676 29.415 28.738 0.001 0.000 1.218 49 Q HN 0.523 nan 8.270 nan 0.000 0.405 50 L N 3.263 124.388 121.223 -0.164 0.000 2.309 50 L HA 0.445 4.785 4.340 0.000 0.000 0.282 50 L C 0.148 177.007 176.870 -0.018 0.000 1.036 50 L CA -0.866 53.796 54.840 -0.297 0.000 0.806 50 L CB 1.356 43.166 42.059 -0.415 0.000 1.220 50 L HN 0.513 nan 8.230 nan 0.000 0.429 51 E N 1.855 122.158 120.200 0.172 0.000 2.227 51 E HA 0.080 4.430 4.350 0.000 0.000 0.282 51 E C -0.033 176.653 176.600 0.143 0.000 1.015 51 E CA -0.404 56.093 56.400 0.162 0.000 0.823 51 E CB 1.626 31.440 29.700 0.191 0.000 1.081 51 E HN 0.476 nan 8.360 nan 0.000 0.396 52 D N 2.640 123.088 120.400 0.080 0.000 2.190 52 D HA -0.148 4.492 4.640 0.000 0.000 0.200 52 D C 1.627 177.963 176.300 0.060 0.000 0.992 52 D CA 1.394 55.429 54.000 0.059 0.000 0.854 52 D CB 0.016 40.838 40.800 0.036 0.000 0.936 52 D HN 0.680 nan 8.370 nan 0.000 0.462 53 G N 0.892 109.728 108.800 0.060 0.000 2.403 53 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 53 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 53 G C 1.081 176.001 174.900 0.033 0.000 1.154 53 G CA 0.014 45.137 45.100 0.038 0.000 0.784 53 G HN 0.091 nan 8.290 nan 0.000 0.538 54 R N 0.560 121.095 120.500 0.057 0.000 2.801 54 R HA 0.323 4.663 4.340 0.000 0.000 0.273 54 R C 0.654 176.979 176.300 0.042 0.000 1.080 54 R CA 0.341 56.439 56.100 -0.004 0.000 1.197 54 R CB -0.359 29.869 30.300 -0.120 0.000 1.109 54 R HN 0.322 nan 8.270 nan 0.000 0.535 55 T N -3.130 111.413 114.554 -0.018 0.000 2.938 55 T HA 0.374 4.724 4.350 0.000 0.000 0.285 55 T C 1.669 176.405 174.700 0.059 0.000 1.028 55 T CA -0.939 61.171 62.100 0.016 0.000 1.005 55 T CB 0.858 69.713 68.868 -0.022 0.000 1.157 55 T HN 0.392 nan 8.240 nan 0.000 0.550 56 L N 0.701 121.943 121.223 0.032 0.000 2.083 56 L HA -0.051 4.289 4.340 0.000 0.000 0.209 56 L C 3.114 179.976 176.870 -0.013 0.000 1.083 56 L CA 1.409 56.253 54.840 0.006 0.000 0.752 56 L CB -0.684 41.339 42.059 -0.059 0.000 0.899 56 L HN 0.877 nan 8.230 nan 0.000 0.433 57 S N -0.203 115.481 115.700 -0.027 0.000 2.368 57 S HA -0.204 4.266 4.470 0.000 0.000 0.225 57 S C 1.633 176.207 174.600 -0.043 0.000 1.030 57 S CA 1.568 59.749 58.200 -0.033 0.000 0.999 57 S CB -0.208 62.972 63.200 -0.034 0.000 0.844 57 S HN 0.405 nan 8.310 nan 0.000 0.459 58 D N 0.157 120.501 120.400 -0.093 0.000 2.123 58 D HA -0.105 4.535 4.640 0.000 0.000 0.196 58 D C 1.093 177.264 176.300 -0.215 0.000 0.992 58 D CA 1.312 55.194 54.000 -0.197 0.000 0.833 58 D CB -0.430 40.166 40.800 -0.341 0.000 0.954 58 D HN 0.616 nan 8.370 nan 0.000 0.455 59 Y N -0.102 120.192 120.300 -0.009 0.000 2.462 59 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 59 Y C 0.628 176.559 175.900 0.051 0.000 1.195 59 Y CA -0.245 57.876 58.100 0.035 0.000 1.276 59 Y CB -0.099 38.364 38.460 0.004 0.000 1.082 59 Y HN -0.145 nan 8.280 nan 0.000 0.514 60 N N 0.537 119.302 118.700 0.109 0.000 2.714 60 N HA -0.231 4.509 4.740 0.000 0.000 0.250 60 N C -0.788 174.745 175.510 0.039 0.000 1.117 60 N CA 0.397 53.505 53.050 0.095 0.000 0.719 60 N CB -1.378 37.207 38.487 0.163 0.000 1.081 60 N HN 0.349 nan 8.380 nan 0.000 0.557 61 I N 1.095 121.577 120.570 -0.146 0.000 2.436 61 I HA 0.020 4.190 4.170 0.000 0.000 0.289 61 I C 1.113 177.135 176.117 -0.158 0.000 1.083 61 I CA 0.166 61.233 61.300 -0.388 0.000 1.372 61 I CB 0.616 38.275 38.000 -0.568 0.000 1.408 61 I HN 0.213 nan 8.210 nan 0.000 0.516 62 Q N 4.940 124.693 119.800 -0.077 0.000 2.823 62 Q HA 0.402 4.742 4.340 0.000 0.000 0.230 62 Q C -0.215 175.766 176.000 -0.031 0.000 1.026 62 Q CA -1.068 54.717 55.803 -0.030 0.000 0.940 62 Q CB 1.023 29.772 28.738 0.020 0.000 1.382 62 Q HN 0.407 nan 8.270 nan 0.000 0.502 63 K N 1.057 121.449 120.400 -0.012 0.000 2.436 63 K HA -0.094 4.226 4.320 0.000 0.000 0.275 63 K C -0.489 176.130 176.600 0.031 0.000 0.999 63 K CA 0.374 56.651 56.287 -0.016 0.000 0.980 63 K CB 0.332 32.828 32.500 -0.006 0.000 0.919 63 K HN 0.507 nan 8.250 nan 0.000 0.484 64 E N -0.119 120.094 120.200 0.023 0.000 3.673 64 E HA -0.176 4.174 4.350 0.000 0.000 0.309 64 E C -0.647 176.118 176.600 0.275 0.000 0.819 64 E CA 0.956 57.479 56.400 0.204 0.000 1.111 64 E CB -1.836 27.997 29.700 0.222 0.000 1.561 64 E HN 0.608 nan 8.360 nan 0.000 0.450 65 S N 0.600 116.384 115.700 0.141 0.000 2.579 65 S HA 0.284 4.754 4.470 0.000 0.000 0.275 65 S C 0.421 175.163 174.600 0.237 0.000 1.345 65 S CA 0.281 58.592 58.200 0.184 0.000 1.031 65 S CB 1.056 64.287 63.200 0.052 0.000 0.892 65 S HN 0.158 nan 8.310 nan 0.000 0.529 66 T N 3.458 118.170 114.554 0.264 0.000 2.792 66 T HA 0.537 4.887 4.350 0.000 0.000 0.280 66 T C -0.749 174.015 174.700 0.108 0.000 0.990 66 T CA -0.487 61.711 62.100 0.163 0.000 0.960 66 T CB 0.566 69.462 68.868 0.047 0.000 0.939 66 T HN 0.165 nan 8.240 nan 0.000 0.439 67 L N 3.022 124.247 121.223 0.004 0.000 2.313 67 L HA 0.543 4.883 4.340 0.000 0.000 0.268 67 L C 0.173 176.925 176.870 -0.196 0.000 1.010 67 L CA -0.750 54.094 54.840 0.007 0.000 0.814 67 L CB 1.197 43.263 42.059 0.012 0.000 1.304 67 L HN 0.594 nan 8.230 nan 0.000 0.441 68 H N 1.581 120.703 119.070 0.087 0.000 2.524 68 H HA 0.529 5.085 4.556 0.000 0.000 0.353 68 H C -1.191 174.156 175.328 0.032 0.000 1.136 68 H CA -0.738 55.341 56.048 0.051 0.000 1.193 68 H CB 2.531 32.314 29.762 0.035 0.000 1.558 68 H HN 0.280 nan 8.280 nan 0.000 0.515 69 L N 3.674 124.982 121.223 0.141 0.000 2.298 69 L HA 0.349 4.689 4.340 0.000 0.000 0.284 69 L C -1.210 175.702 176.870 0.070 0.000 1.013 69 L CA -0.575 54.312 54.840 0.079 0.000 0.824 69 L CB 1.116 43.205 42.059 0.051 0.000 1.221 69 L HN 0.288 nan 8.230 nan 0.000 0.418 70 V N 6.432 126.376 119.914 0.050 0.000 2.384 70 V HA 0.408 4.528 4.120 0.000 0.000 0.287 70 V C 0.170 176.277 176.094 0.022 0.000 1.020 70 V CA -0.655 61.663 62.300 0.031 0.000 0.850 70 V CB 1.535 33.370 31.823 0.020 0.000 0.987 70 V HN 0.627 nan 8.190 nan 0.000 0.436 71 L N 5.284 126.518 121.223 0.018 0.000 2.380 71 L HA 0.463 4.803 4.340 0.000 0.000 0.273 71 L C 0.754 177.630 176.870 0.010 0.000 1.138 71 L CA -0.340 54.508 54.840 0.014 0.000 0.832 71 L CB 0.353 42.420 42.059 0.013 0.000 1.124 71 L HN 0.538 nan 8.230 nan 0.000 0.454 72 R N 3.310 123.815 120.500 0.009 0.000 2.389 72 R HA 0.341 4.681 4.340 0.000 0.000 0.295 72 R C -0.732 175.572 176.300 0.006 0.000 1.075 72 R CA -0.484 55.621 56.100 0.007 0.000 1.005 72 R CB 0.463 30.767 30.300 0.007 0.000 0.987 72 R HN 0.481 nan 8.270 nan 0.000 0.452 73 L N 4.743 125.968 121.223 0.005 0.000 2.360 73 L HA 0.167 4.507 4.340 0.000 0.000 0.276 73 L C 1.927 178.799 176.870 0.004 0.000 1.121 73 L CA -0.110 54.732 54.840 0.004 0.000 0.845 73 L CB 0.739 42.799 42.059 0.003 0.000 1.143 73 L HN 0.677 nan 8.230 nan 0.000 0.452 74 R N 2.167 122.669 120.500 0.004 0.000 2.285 74 R HA -0.036 4.305 4.340 0.000 0.000 0.213 74 R C 0.933 177.235 176.300 0.003 0.000 1.068 74 R CA 1.112 57.214 56.100 0.004 0.000 1.004 74 R CB -0.127 30.176 30.300 0.004 0.000 0.873 74 R HN 0.779 nan 8.270 nan 0.000 0.467 75 G N 0.099 108.900 108.800 0.003 0.000 4.110 75 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 75 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 75 G C 0.260 175.161 174.900 0.002 0.000 1.020 75 G CA -0.079 45.022 45.100 0.002 0.000 0.808 75 G HN 0.594 nan 8.290 nan 0.000 0.474 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 76 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 76 G CA 0.000 45.101 45.100 0.001 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925