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 2fcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.805 176.870 -0.108 0.000 0.000 1 L CA 0.000 54.794 54.840 -0.077 0.000 0.000 1 L CB 0.000 42.014 42.059 -0.075 0.000 0.000 2 Q N 3.782 123.490 119.800 -0.155 0.000 2.347 2 Q HA 0.853 5.193 4.340 0.001 0.000 0.271 2 Q C -1.681 174.099 176.000 -0.366 0.000 1.064 2 Q CA -0.740 54.921 55.803 -0.237 0.000 0.800 2 Q CB 2.361 30.956 28.738 -0.239 0.000 1.304 2 Q HN 0.645 nan 8.270 nan 0.000 0.438 3 I N -1.226 119.091 120.570 -0.421 0.000 3.042 3 I HA 0.622 4.793 4.170 0.001 0.000 0.310 3 I C -1.303 174.465 176.117 -0.583 0.000 1.117 3 I CA -1.252 59.753 61.300 -0.492 0.000 1.003 3 I CB 1.870 39.722 38.000 -0.247 0.000 1.228 3 I HN 0.414 nan 8.210 nan 0.000 0.443 4 F N 2.268 122.188 119.950 -0.049 0.000 2.422 4 F HA 0.680 5.207 4.527 0.001 0.000 0.333 4 F C -0.114 175.637 175.800 -0.083 0.000 1.095 4 F CA -1.047 56.919 58.000 -0.057 0.000 1.038 4 F CB 1.987 40.956 39.000 -0.052 0.000 1.156 4 F HN 0.081 nan 8.300 nan 0.000 0.483 5 V N 3.480 123.448 119.914 0.090 0.000 2.378 5 V HA 0.310 4.430 4.120 0.001 0.000 0.288 5 V C -0.200 175.884 176.094 -0.017 0.000 1.016 5 V CA -1.151 61.150 62.300 0.002 0.000 0.840 5 V CB 1.345 33.164 31.823 -0.007 0.000 0.994 5 V HN 0.542 nan 8.190 nan 0.000 0.431 6 K N 3.550 123.883 120.400 -0.111 0.000 2.297 6 K HA 0.373 4.693 4.320 0.001 0.000 0.286 6 K C 0.536 177.146 176.600 0.016 0.000 1.053 6 K CA -0.086 56.155 56.287 -0.076 0.000 0.940 6 K CB 1.621 34.003 32.500 -0.197 0.000 1.019 6 K HN 0.916 nan 8.250 nan 0.000 0.475 7 T N -0.328 114.246 114.554 0.033 0.000 2.874 7 T HA 0.186 4.537 4.350 0.001 0.000 0.281 7 T C 1.669 176.406 174.700 0.061 0.000 0.994 7 T CA -0.816 61.310 62.100 0.044 0.000 1.015 7 T CB 0.842 69.727 68.868 0.028 0.000 1.028 7 T HN 0.522 nan 8.240 nan 0.000 0.523 8 L N 1.299 122.554 121.223 0.053 0.000 2.089 8 L HA -0.186 4.154 4.340 0.001 0.000 0.213 8 L C 3.016 179.906 176.870 0.033 0.000 1.079 8 L CA 2.453 57.319 54.840 0.043 0.000 0.758 8 L CB -0.945 41.132 42.059 0.030 0.000 0.891 8 L HN 1.130 nan 8.230 nan 0.000 0.433 9 T N -3.349 111.221 114.554 0.027 0.000 2.778 9 T HA -0.116 4.234 4.350 0.001 0.000 0.269 9 T C 1.503 176.216 174.700 0.021 0.000 1.050 9 T CA 1.660 63.772 62.100 0.020 0.000 1.137 9 T CB -0.234 68.643 68.868 0.016 0.000 0.860 9 T HN 0.669 nan 8.240 nan 0.000 0.468 10 G N 1.632 110.450 108.800 0.029 0.000 2.259 10 G HA2 -0.244 3.717 3.960 0.001 0.000 0.217 10 G HA3 -0.244 3.717 3.960 0.001 0.000 0.217 10 G C 0.118 175.028 174.900 0.016 0.000 1.001 10 G CA 0.194 45.310 45.100 0.027 0.000 0.627 10 G HN 1.044 nan 8.290 nan 0.000 0.501 11 K N 1.284 121.693 120.400 0.014 0.000 2.382 11 K HA 0.492 4.813 4.320 0.001 0.000 0.275 11 K C -0.720 175.887 176.600 0.011 0.000 1.009 11 K CA 0.530 56.823 56.287 0.009 0.000 0.970 11 K CB 0.620 33.127 32.500 0.011 0.000 0.934 11 K HN 0.061 nan 8.250 nan 0.000 0.479 12 T N 4.460 119.020 114.554 0.009 0.000 2.771 12 T HA 0.425 4.776 4.350 0.001 0.000 0.281 12 T C -0.015 174.721 174.700 0.060 0.000 0.982 12 T CA -0.841 61.272 62.100 0.022 0.000 0.978 12 T CB 0.363 69.218 68.868 -0.022 0.000 0.930 12 T HN 0.630 nan 8.240 nan 0.000 0.447 13 I N 0.740 121.360 120.570 0.083 0.000 2.389 13 I HA 0.512 4.683 4.170 0.001 0.000 0.288 13 I C 0.566 176.748 176.117 0.109 0.000 0.999 13 I CA -1.071 60.275 61.300 0.076 0.000 1.129 13 I CB 1.482 39.504 38.000 0.036 0.000 1.288 13 I HN 0.533 nan 8.210 nan 0.000 0.444 14 T N 3.836 118.456 114.554 0.110 0.000 2.918 14 T HA 0.565 4.915 4.350 0.001 0.000 0.302 14 T C -0.426 174.243 174.700 -0.051 0.000 1.045 14 T CA -0.376 61.735 62.100 0.017 0.000 1.114 14 T CB 1.343 70.222 68.868 0.018 0.000 0.965 14 T HN 0.411 nan 8.240 nan 0.000 0.540 15 L N 1.774 122.922 121.223 -0.124 0.000 2.409 15 L HA 0.497 4.838 4.340 0.001 0.000 0.272 15 L C -0.284 176.514 176.870 -0.119 0.000 0.980 15 L CA -0.734 54.047 54.840 -0.098 0.000 0.826 15 L CB 1.901 43.905 42.059 -0.091 0.000 1.268 15 L HN 0.831 nan 8.230 nan 0.000 0.407 16 E N 2.817 122.967 120.200 -0.084 0.000 2.152 16 E HA 0.523 4.873 4.350 0.001 0.000 0.285 16 E C -1.094 175.463 176.600 -0.071 0.000 1.043 16 E CA -0.288 56.065 56.400 -0.079 0.000 0.839 16 E CB 0.773 30.440 29.700 -0.056 0.000 1.069 16 E HN 0.340 nan 8.360 nan 0.000 0.399 17 V N 1.056 120.922 119.914 -0.080 0.000 2.789 17 V HA 0.593 4.713 4.120 0.001 0.000 0.311 17 V C -0.208 175.851 176.094 -0.059 0.000 1.073 17 V CA -1.088 61.171 62.300 -0.069 0.000 0.921 17 V CB 1.768 33.541 31.823 -0.083 0.000 1.009 17 V HN 0.633 nan 8.190 nan 0.000 0.426 18 E N 4.758 124.931 120.200 -0.045 0.000 2.373 18 E HA 0.297 4.648 4.350 0.001 0.000 0.263 18 E C -1.759 174.817 176.600 -0.040 0.000 1.073 18 E CA -1.477 54.901 56.400 -0.038 0.000 0.894 18 E CB 1.083 30.766 29.700 -0.028 0.000 1.008 18 E HN 0.641 nan 8.360 nan 0.000 0.420 19 P HA -0.063 nan 4.420 nan 0.000 0.222 19 P C 0.315 177.599 177.300 -0.028 0.000 1.153 19 P CA 0.928 64.007 63.100 -0.036 0.000 0.798 19 P CB 0.368 32.051 31.700 -0.029 0.000 0.796 20 S N -0.465 115.221 115.700 -0.023 0.000 2.660 20 S HA 0.082 4.552 4.470 0.001 0.000 0.227 20 S C 0.498 175.089 174.600 -0.014 0.000 0.948 20 S CA -0.192 57.998 58.200 -0.017 0.000 0.948 20 S CB -0.646 62.545 63.200 -0.016 0.000 0.779 20 S HN 0.117 nan 8.310 nan 0.000 0.487 21 D N 3.680 124.070 120.400 -0.018 0.000 2.424 21 D HA 0.119 4.759 4.640 0.001 0.000 0.244 21 D C 0.833 177.131 176.300 -0.002 0.000 1.134 21 D CA 0.422 54.413 54.000 -0.015 0.000 0.881 21 D CB 1.040 41.825 40.800 -0.026 0.000 1.191 21 D HN 0.318 nan 8.370 nan 0.000 0.445 22 T N -0.227 114.330 114.554 0.005 0.000 2.788 22 T HA 0.109 4.460 4.350 0.001 0.000 0.287 22 T C 1.834 176.547 174.700 0.023 0.000 1.007 22 T CA -0.828 61.287 62.100 0.024 0.000 1.005 22 T CB 0.662 69.543 68.868 0.021 0.000 1.012 22 T HN 0.145 nan 8.240 nan 0.000 0.530 23 I N 0.791 121.388 120.570 0.045 0.000 2.361 23 I HA -0.086 4.084 4.170 0.001 0.000 0.251 23 I C 2.376 178.496 176.117 0.006 0.000 1.133 23 I CA 1.227 62.538 61.300 0.019 0.000 1.413 23 I CB -1.781 36.235 38.000 0.027 0.000 1.073 23 I HN 0.731 nan 8.210 nan 0.000 0.424 24 E N 1.242 121.450 120.200 0.013 0.000 2.038 24 E HA -0.213 4.137 4.350 0.001 0.000 0.195 24 E C 1.944 178.543 176.600 -0.002 0.000 1.000 24 E CA 1.410 57.813 56.400 0.006 0.000 0.803 24 E CB -0.350 29.355 29.700 0.008 0.000 0.750 24 E HN 0.427 nan 8.360 nan 0.000 0.448 25 N N -0.060 118.639 118.700 -0.003 0.000 2.094 25 N HA -0.150 4.590 4.740 0.001 0.000 0.191 25 N C 1.715 177.215 175.510 -0.016 0.000 1.023 25 N CA 1.164 54.208 53.050 -0.010 0.000 0.857 25 N CB -0.457 38.023 38.487 -0.011 0.000 1.013 25 N HN 0.016 nan 8.380 nan 0.000 0.426 26 V N 1.138 121.039 119.914 -0.020 0.000 2.261 26 V HA -0.212 3.908 4.120 0.001 0.000 0.246 26 V C 2.084 178.165 176.094 -0.022 0.000 1.047 26 V CA 1.541 63.824 62.300 -0.030 0.000 1.015 26 V CB -0.421 31.378 31.823 -0.041 0.000 0.642 26 V HN 0.321 nan 8.190 nan 0.000 0.446 27 K N 0.423 120.814 120.400 -0.016 0.000 2.063 27 K HA -0.151 4.170 4.320 0.001 0.000 0.208 27 K C 2.222 178.817 176.600 -0.009 0.000 1.048 27 K CA 1.568 57.849 56.287 -0.011 0.000 0.928 27 K CB -0.422 32.074 32.500 -0.006 0.000 0.713 27 K HN 0.484 nan 8.250 nan 0.000 0.442 28 A N 1.451 124.266 122.820 -0.008 0.000 2.066 28 A HA -0.131 4.190 4.320 0.001 0.000 0.218 28 A C 1.785 179.363 177.584 -0.010 0.000 1.157 28 A CA 1.200 53.232 52.037 -0.008 0.000 0.670 28 A CB -0.149 18.847 19.000 -0.007 0.000 0.804 28 A HN 0.179 nan 8.150 nan 0.000 0.453 29 K N -0.407 119.984 120.400 -0.015 0.000 2.103 29 K HA 0.040 4.361 4.320 0.001 0.000 0.204 29 K C 1.629 178.220 176.600 -0.014 0.000 1.052 29 K CA 1.301 57.578 56.287 -0.017 0.000 0.945 29 K CB -0.237 32.247 32.500 -0.026 0.000 0.722 29 K HN 0.523 nan 8.250 nan 0.000 0.443 30 I N 0.759 121.321 120.570 -0.013 0.000 2.233 30 I HA -0.265 3.905 4.170 0.001 0.000 0.243 30 I C 2.571 178.685 176.117 -0.005 0.000 1.093 30 I CA 0.831 62.127 61.300 -0.008 0.000 1.380 30 I CB -0.212 37.783 38.000 -0.008 0.000 1.067 30 I HN 0.137 nan 8.210 nan 0.000 0.413 31 Q N 1.620 121.417 119.800 -0.004 0.000 2.124 31 Q HA -0.310 4.031 4.340 0.001 0.000 0.215 31 Q C 1.562 177.560 176.000 -0.003 0.000 1.015 31 Q CA 2.544 58.345 55.803 -0.003 0.000 0.890 31 Q CB -0.313 28.423 28.738 -0.003 0.000 0.966 31 Q HN 0.462 nan 8.270 nan 0.000 0.412 32 D N -0.316 120.081 120.400 -0.005 0.000 2.081 32 D HA -0.134 4.506 4.640 0.001 0.000 0.194 32 D C 1.763 178.061 176.300 -0.003 0.000 0.986 32 D CA 1.636 55.633 54.000 -0.005 0.000 0.837 32 D CB -0.267 40.529 40.800 -0.007 0.000 0.985 32 D HN 0.358 nan 8.370 nan 0.000 0.448 33 K N 0.046 120.444 120.400 -0.004 0.000 2.217 33 K HA -0.057 4.263 4.320 0.001 0.000 0.202 33 K C 1.758 178.359 176.600 0.001 0.000 1.051 33 K CA 0.750 57.036 56.287 -0.002 0.000 0.952 33 K CB 0.310 32.809 32.500 -0.002 0.000 0.736 33 K HN 0.102 nan 8.250 nan 0.000 0.453 34 E N -0.983 119.217 120.200 0.001 0.000 2.279 34 E HA 0.063 4.414 4.350 0.001 0.000 0.199 34 E C 0.761 177.363 176.600 0.003 0.000 0.893 34 E CA 0.795 57.197 56.400 0.003 0.000 0.978 34 E CB 0.821 30.524 29.700 0.005 0.000 0.964 34 E HN 0.301 nan 8.360 nan 0.000 0.486 35 G N 1.786 110.587 108.800 0.002 0.000 2.455 35 G HA2 -0.157 3.804 3.960 0.001 0.000 0.169 35 G HA3 -0.157 3.804 3.960 0.001 0.000 0.169 35 G C -0.252 174.649 174.900 0.002 0.000 1.074 35 G CA -0.021 45.080 45.100 0.002 0.000 0.796 35 G HN 0.089 nan 8.290 nan 0.000 0.489 36 I N 0.853 121.424 120.570 0.002 0.000 2.390 36 I HA 0.317 4.487 4.170 0.001 0.000 0.283 36 I C -2.187 173.931 176.117 0.002 0.000 1.016 36 I CA -2.580 58.722 61.300 0.003 0.000 1.151 36 I CB 2.079 40.082 38.000 0.005 0.000 1.293 36 I HN -0.148 nan 8.210 nan 0.000 0.458 37 P HA -0.007 nan 4.420 nan 0.000 0.258 37 P C -1.938 175.363 177.300 0.002 0.000 1.172 37 P CA -0.675 62.426 63.100 0.002 0.000 0.762 37 P CB 0.068 31.770 31.700 0.003 0.000 0.764 38 P HA -0.262 nan 4.420 nan 0.000 0.219 38 P C 0.841 178.143 177.300 0.003 0.000 1.151 38 P CA 1.580 64.681 63.100 0.002 0.000 0.850 38 P CB -0.097 31.603 31.700 0.002 0.000 0.784 39 D N -0.935 119.467 120.400 0.004 0.000 2.178 39 D HA -0.150 4.491 4.640 0.001 0.000 0.202 39 D C 1.794 178.097 176.300 0.005 0.000 0.974 39 D CA 1.087 55.090 54.000 0.005 0.000 0.841 39 D CB -0.428 40.375 40.800 0.005 0.000 0.953 39 D HN 0.400 nan 8.370 nan 0.000 0.478 40 Q N 0.086 119.889 119.800 0.005 0.000 2.424 40 Q HA 0.048 4.389 4.340 0.001 0.000 0.204 40 Q C 0.330 176.334 176.000 0.007 0.000 0.933 40 Q CA 0.184 55.991 55.803 0.006 0.000 0.929 40 Q CB 0.320 29.061 28.738 0.006 0.000 1.037 40 Q HN 0.386 nan 8.270 nan 0.000 0.511 41 Q N 1.271 121.075 119.800 0.006 0.000 2.288 41 Q HA 0.282 4.622 4.340 0.001 0.000 0.254 41 Q C -0.380 175.623 176.000 0.006 0.000 0.932 41 Q CA 0.001 55.808 55.803 0.006 0.000 0.902 41 Q CB 1.155 29.894 28.738 0.003 0.000 1.203 41 Q HN 0.007 nan 8.270 nan 0.000 0.415 42 R N 3.594 124.099 120.500 0.009 0.000 2.483 42 R HA 0.387 4.728 4.340 0.001 0.000 0.303 42 R C -1.529 174.778 176.300 0.011 0.000 0.987 42 R CA -0.412 55.692 56.100 0.007 0.000 0.881 42 R CB 0.711 31.017 30.300 0.010 0.000 1.177 42 R HN 0.626 nan 8.270 nan 0.000 0.451 43 L N 5.244 126.467 121.223 -0.001 0.000 2.343 43 L HA 0.549 4.889 4.340 0.001 0.000 0.275 43 L C -0.102 176.775 176.870 0.012 0.000 1.056 43 L CA -0.968 53.875 54.840 0.005 0.000 0.804 43 L CB 1.570 43.613 42.059 -0.026 0.000 1.203 43 L HN 0.442 nan 8.230 nan 0.000 0.440 44 I N 2.223 122.835 120.570 0.070 0.000 2.608 44 I HA 0.402 4.572 4.170 0.001 0.000 0.295 44 I C -1.015 175.224 176.117 0.204 0.000 1.049 44 I CA -0.407 60.951 61.300 0.097 0.000 1.063 44 I CB 1.994 40.053 38.000 0.099 0.000 1.248 44 I HN 0.374 nan 8.210 nan 0.000 0.424 45 F N 4.994 124.931 119.950 -0.021 0.000 2.539 45 F HA 0.660 5.187 4.527 0.000 0.000 0.328 45 F C 0.594 176.410 175.800 0.026 0.000 1.148 45 F CA -0.971 57.033 58.000 0.006 0.000 0.940 45 F CB 1.572 40.541 39.000 -0.052 0.000 1.194 45 F HN 0.744 nan 8.300 nan 0.000 0.438 46 A N 4.272 126.852 122.820 -0.400 0.000 2.415 46 A HA 0.142 4.463 4.320 0.001 0.000 0.292 46 A C 1.802 179.282 177.584 -0.173 0.000 1.452 46 A CA 1.683 53.503 52.037 -0.361 0.000 0.750 46 A CB -2.002 16.642 19.000 -0.593 0.000 1.099 46 A HN 2.704 nan 8.150 nan 0.000 0.391 47 G N -1.052 107.698 108.800 -0.083 0.000 2.412 47 G HA2 -0.369 3.591 3.960 0.001 0.000 0.252 47 G HA3 -0.369 3.591 3.960 0.001 0.000 0.252 47 G C 0.323 175.209 174.900 -0.024 0.000 1.038 47 G CA 1.094 46.162 45.100 -0.052 0.000 0.628 47 G HN 1.276 nan 8.290 nan 0.000 0.531 48 K N 1.593 121.982 120.400 -0.017 0.000 2.378 48 K HA 0.259 4.580 4.320 0.001 0.000 0.288 48 K C 0.573 177.170 176.600 -0.006 0.000 1.057 48 K CA -0.156 56.138 56.287 0.013 0.000 0.971 48 K CB 0.816 33.352 32.500 0.060 0.000 0.975 48 K HN 0.496 nan 8.250 nan 0.000 0.475 49 Q N 4.720 124.515 119.800 -0.008 0.000 2.263 49 Q HA 0.051 4.392 4.340 0.001 0.000 0.270 49 Q C -0.660 175.290 176.000 -0.084 0.000 1.104 49 Q CA -0.197 55.590 55.803 -0.026 0.000 0.909 49 Q CB 0.365 29.100 28.738 -0.005 0.000 1.214 49 Q HN 0.475 nan 8.270 nan 0.000 0.400 50 L N 3.818 124.931 121.223 -0.184 0.000 2.439 50 L HA 0.195 4.536 4.340 0.001 0.000 0.269 50 L C 0.144 176.932 176.870 -0.138 0.000 1.179 50 L CA 0.109 54.706 54.840 -0.405 0.000 0.828 50 L CB 0.607 42.365 42.059 -0.502 0.000 1.106 50 L HN 0.637 nan 8.230 nan 0.000 0.467 51 E N 1.285 121.495 120.200 0.016 0.000 2.151 51 E HA 0.192 4.542 4.350 0.001 0.000 0.275 51 E C -1.168 175.502 176.600 0.117 0.000 0.936 51 E CA -0.998 55.468 56.400 0.110 0.000 0.777 51 E CB 1.361 31.169 29.700 0.181 0.000 1.108 51 E HN 0.427 nan 8.360 nan 0.000 0.401 52 D N 1.343 121.781 120.400 0.064 0.000 2.703 52 D HA -0.024 4.616 4.640 0.001 0.000 0.225 52 D C 1.275 177.617 176.300 0.069 0.000 1.119 52 D CA 2.208 56.241 54.000 0.054 0.000 0.845 52 D CB 0.525 41.345 40.800 0.034 0.000 1.182 52 D HN 0.784 nan 8.370 nan 0.000 0.493 53 G N 2.132 110.968 108.800 0.060 0.000 2.420 53 G HA2 -0.276 3.684 3.960 0.001 0.000 0.221 53 G HA3 -0.276 3.684 3.960 0.001 0.000 0.221 53 G C 0.496 175.425 174.900 0.049 0.000 1.117 53 G CA -0.169 44.958 45.100 0.045 0.000 0.657 53 G HN 0.506 nan 8.290 nan 0.000 0.512 54 R N 2.005 122.557 120.500 0.085 0.000 2.641 54 R HA 0.501 4.842 4.340 0.001 0.000 0.269 54 R C 0.880 177.240 176.300 0.101 0.000 1.074 54 R CA 0.733 56.859 56.100 0.043 0.000 1.133 54 R CB 0.342 30.618 30.300 -0.040 0.000 1.029 54 R HN 0.677 nan 8.270 nan 0.000 0.488 55 T N -2.044 112.527 114.554 0.028 0.000 2.944 55 T HA 0.305 4.655 4.350 0.001 0.000 0.284 55 T C 1.934 176.693 174.700 0.099 0.000 1.010 55 T CA -0.930 61.200 62.100 0.051 0.000 1.025 55 T CB 0.867 69.736 68.868 0.002 0.000 1.079 55 T HN 0.440 nan 8.240 nan 0.000 0.516 56 L N 1.196 122.456 121.223 0.062 0.000 2.034 56 L HA -0.209 4.131 4.340 0.001 0.000 0.217 56 L C 3.171 180.057 176.870 0.027 0.000 1.077 56 L CA 2.163 57.020 54.840 0.027 0.000 0.769 56 L CB -1.027 41.002 42.059 -0.052 0.000 0.890 56 L HN 0.973 nan 8.230 nan 0.000 0.435 57 S N -1.166 114.533 115.700 -0.001 0.000 2.402 57 S HA -0.180 4.291 4.470 0.001 0.000 0.229 57 S C 1.521 176.107 174.600 -0.024 0.000 1.021 57 S CA 1.257 59.451 58.200 -0.010 0.000 0.974 57 S CB -0.403 62.786 63.200 -0.018 0.000 0.800 57 S HN 0.358 nan 8.310 nan 0.000 0.484 58 D N 1.231 121.584 120.400 -0.078 0.000 2.123 58 D HA -0.084 4.557 4.640 0.001 0.000 0.196 58 D C 1.079 177.238 176.300 -0.234 0.000 0.992 58 D CA 1.333 55.211 54.000 -0.202 0.000 0.833 58 D CB -0.513 40.082 40.800 -0.341 0.000 0.954 58 D HN 0.667 nan 8.370 nan 0.000 0.455 59 Y N 0.026 120.342 120.300 0.027 0.000 2.462 59 Y HA 0.137 4.687 4.550 0.001 0.000 0.293 59 Y C 0.545 176.522 175.900 0.128 0.000 1.195 59 Y CA -0.043 58.112 58.100 0.091 0.000 1.276 59 Y CB -0.695 37.825 38.460 0.100 0.000 1.082 59 Y HN -0.041 nan 8.280 nan 0.000 0.514 60 N N 0.872 119.666 118.700 0.158 0.000 2.735 60 N HA -0.227 4.513 4.740 0.001 0.000 0.248 60 N C -0.819 174.755 175.510 0.107 0.000 1.083 60 N CA -0.229 52.903 53.050 0.137 0.000 0.703 60 N CB -0.880 37.714 38.487 0.178 0.000 1.005 60 N HN 0.298 nan 8.380 nan 0.000 0.550 61 I N 1.345 121.855 120.570 -0.101 0.000 2.441 61 I HA 0.135 4.306 4.170 0.001 0.000 0.287 61 I C 0.772 176.802 176.117 -0.144 0.000 1.049 61 I CA 0.167 61.249 61.300 -0.362 0.000 1.381 61 I CB 1.245 38.889 38.000 -0.594 0.000 1.409 61 I HN 0.196 nan 8.210 nan 0.000 0.523 62 Q N 4.776 124.526 119.800 -0.083 0.000 2.892 62 Q HA 0.365 4.706 4.340 0.001 0.000 0.307 62 Q C -0.854 175.118 176.000 -0.046 0.000 1.039 62 Q CA -1.290 54.492 55.803 -0.035 0.000 0.792 62 Q CB 1.742 30.492 28.738 0.021 0.000 1.504 62 Q HN 0.508 nan 8.270 nan 0.000 0.487 63 K N 0.519 120.898 120.400 -0.035 0.000 2.530 63 K HA -0.082 4.239 4.320 0.001 0.000 0.280 63 K C -0.601 175.983 176.600 -0.027 0.000 1.004 63 K CA 0.612 56.868 56.287 -0.052 0.000 1.071 63 K CB 0.115 32.597 32.500 -0.029 0.000 0.876 63 K HN 0.609 nan 8.250 nan 0.000 0.487 64 E N -0.161 119.980 120.200 -0.099 0.000 2.791 64 E HA -0.190 4.161 4.350 0.001 0.000 0.271 64 E C -0.995 175.715 176.600 0.184 0.000 1.044 64 E CA 0.896 57.309 56.400 0.022 0.000 0.814 64 E CB -1.290 28.536 29.700 0.210 0.000 1.400 64 E HN 0.664 nan 8.360 nan 0.000 0.423 65 S N 0.358 116.102 115.700 0.073 0.000 2.584 65 S HA 0.366 4.836 4.470 0.001 0.000 0.273 65 S C 0.261 174.974 174.600 0.187 0.000 1.311 65 S CA -0.427 57.867 58.200 0.157 0.000 1.034 65 S CB 1.418 64.634 63.200 0.027 0.000 0.939 65 S HN 0.154 nan 8.310 nan 0.000 0.513 66 T N 3.696 118.408 114.554 0.263 0.000 2.767 66 T HA 0.456 4.807 4.350 0.001 0.000 0.284 66 T C -0.299 174.477 174.700 0.125 0.000 0.973 66 T CA -0.480 61.717 62.100 0.162 0.000 0.996 66 T CB 0.244 69.152 68.868 0.068 0.000 0.927 66 T HN 0.335 nan 8.240 nan 0.000 0.456 67 L N 3.723 124.952 121.223 0.010 0.000 2.309 67 L HA 0.441 4.782 4.340 0.001 0.000 0.282 67 L C 0.312 177.126 176.870 -0.094 0.000 1.036 67 L CA -1.011 53.846 54.840 0.029 0.000 0.806 67 L CB 0.980 43.031 42.059 -0.014 0.000 1.220 67 L HN 0.563 nan 8.230 nan 0.000 0.429 68 H N 3.700 122.815 119.070 0.076 0.000 2.552 68 H HA 0.235 4.792 4.556 0.001 0.000 0.311 68 H C -0.591 174.754 175.328 0.028 0.000 1.071 68 H CA -0.743 55.334 56.048 0.047 0.000 1.307 68 H CB 2.375 32.160 29.762 0.037 0.000 1.416 68 H HN 0.245 nan 8.280 nan 0.000 0.464 69 L N 5.612 126.895 121.223 0.100 0.000 2.305 69 L HA 0.269 4.609 4.340 0.001 0.000 0.281 69 L C -0.398 176.511 176.870 0.066 0.000 1.085 69 L CA -0.330 54.547 54.840 0.062 0.000 0.813 69 L CB 0.552 42.631 42.059 0.034 0.000 1.157 69 L HN 0.395 nan 8.230 nan 0.000 0.436 70 V N 3.212 123.154 119.914 0.047 0.000 3.078 70 V HA 0.599 4.720 4.120 0.001 0.000 0.311 70 V C -0.570 175.537 176.094 0.021 0.000 1.138 70 V CA -1.115 61.206 62.300 0.034 0.000 1.007 70 V CB 1.844 33.685 31.823 0.030 0.000 1.045 70 V HN 0.587 nan 8.190 nan 0.000 0.432 71 L N 1.907 123.140 121.223 0.016 0.000 2.416 71 L HA 0.641 4.982 4.340 0.001 0.000 0.262 71 L C 0.342 177.218 176.870 0.009 0.000 1.093 71 L CA -0.294 54.553 54.840 0.012 0.000 0.801 71 L CB 1.267 43.332 42.059 0.011 0.000 1.191 71 L HN 0.798 nan 8.230 nan 0.000 0.459 72 R N 2.083 122.588 120.500 0.008 0.000 2.358 72 R HA 0.618 4.958 4.340 0.001 0.000 0.309 72 R C -0.578 175.725 176.300 0.006 0.000 1.026 72 R CA -0.650 55.455 56.100 0.007 0.000 0.909 72 R CB 1.085 31.389 30.300 0.007 0.000 1.153 72 R HN 0.487 nan 8.270 nan 0.000 0.515 73 L N 0.000 121.226 121.223 0.005 0.000 2.949 73 L HA 0.000 4.340 4.340 0.001 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.004 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502