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 2kde_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 0.000 176.287 176.300 -0.022 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 2 Q N 4.578 124.372 119.800 -0.011 0.000 2.401 2 Q HA 0.600 4.941 4.340 0.002 0.000 0.260 2 Q C -1.576 174.383 176.000 -0.069 0.000 1.034 2 Q CA -0.582 55.175 55.803 -0.077 0.000 0.737 2 Q CB 1.034 29.745 28.738 -0.044 0.000 1.227 2 Q HN 0.702 nan 8.270 nan 0.000 0.488 3 I N -0.623 119.868 120.570 -0.132 0.000 2.676 3 I HA 0.633 4.804 4.170 0.002 0.000 0.309 3 I C -1.085 174.900 176.117 -0.221 0.000 0.990 3 I CA -0.897 60.391 61.300 -0.019 0.000 1.168 3 I CB 1.150 39.149 38.000 -0.001 0.000 1.343 3 I HN 0.259 nan 8.210 nan 0.000 0.482 4 F N 2.852 122.804 119.950 0.003 0.000 2.495 4 F HA 0.621 5.148 4.527 -0.001 0.000 0.327 4 F C -0.248 175.541 175.800 -0.018 0.000 1.103 4 F CA -0.801 57.194 58.000 -0.008 0.000 0.949 4 F CB 2.181 41.174 39.000 -0.011 0.000 1.142 4 F HN 0.118 nan 8.300 nan 0.000 0.457 5 V N 3.462 123.437 119.914 0.102 0.000 2.350 5 V HA 0.317 4.438 4.120 0.002 0.000 0.285 5 V C -0.173 175.940 176.094 0.032 0.000 1.014 5 V CA -1.106 61.221 62.300 0.044 0.000 0.831 5 V CB 1.369 33.199 31.823 0.012 0.000 1.000 5 V HN 0.602 nan 8.190 nan 0.000 0.433 6 K N 2.793 123.183 120.400 -0.016 0.000 2.218 6 K HA 0.565 4.886 4.320 0.002 0.000 0.276 6 K C 0.621 177.219 176.600 -0.003 0.000 1.022 6 K CA -0.146 56.129 56.287 -0.021 0.000 0.946 6 K CB 1.134 33.578 32.500 -0.094 0.000 1.000 6 K HN 0.911 nan 8.250 nan 0.000 0.468 7 T N -0.576 113.986 114.554 0.013 0.000 2.819 7 T HA 0.332 4.683 4.350 0.002 0.000 0.271 7 T C 0.739 175.455 174.700 0.027 0.000 0.986 7 T CA -0.862 61.251 62.100 0.021 0.000 0.989 7 T CB 0.335 69.213 68.868 0.018 0.000 1.396 7 T HN 0.427 nan 8.240 nan 0.000 0.597 8 L N 1.340 122.578 121.223 0.025 0.000 2.783 8 L HA 0.282 4.623 4.340 0.002 0.000 0.236 8 L C 1.028 177.908 176.870 0.017 0.000 1.225 8 L CA 0.005 54.859 54.840 0.024 0.000 1.026 8 L CB -0.327 41.745 42.059 0.021 0.000 1.314 8 L HN 1.027 nan 8.230 nan 0.000 0.489 9 T N -5.280 109.283 114.554 0.016 0.000 3.460 9 T HA 0.246 4.597 4.350 0.002 0.000 0.304 9 T C 1.044 175.751 174.700 0.012 0.000 0.991 9 T CA 0.155 62.262 62.100 0.012 0.000 0.975 9 T CB 0.738 69.613 68.868 0.011 0.000 1.196 9 T HN 0.243 nan 8.240 nan 0.000 0.490 10 G N 1.791 110.598 108.800 0.013 0.000 2.249 10 G HA2 -0.270 3.691 3.960 0.002 0.000 0.273 10 G HA3 -0.270 3.691 3.960 0.002 0.000 0.273 10 G C -0.187 174.720 174.900 0.013 0.000 1.036 10 G CA 0.509 45.615 45.100 0.010 0.000 0.824 10 G HN 0.824 nan 8.290 nan 0.000 0.504 11 K N 0.430 120.840 120.400 0.016 0.000 2.426 11 K HA 0.562 4.883 4.320 0.002 0.000 0.254 11 K C -0.643 175.976 176.600 0.033 0.000 0.936 11 K CA -0.461 55.840 56.287 0.023 0.000 0.801 11 K CB 1.265 33.776 32.500 0.020 0.000 1.139 11 K HN 0.076 nan 8.250 nan 0.000 0.424 12 T N 4.531 119.118 114.554 0.054 0.000 2.823 12 T HA 0.478 4.829 4.350 0.002 0.000 0.279 12 T C 0.156 174.922 174.700 0.111 0.000 0.998 12 T CA -0.606 61.547 62.100 0.089 0.000 0.994 12 T CB 0.980 69.921 68.868 0.122 0.000 0.960 12 T HN 0.420 nan 8.240 nan 0.000 0.448 13 I N 2.221 122.834 120.570 0.072 0.000 2.437 13 I HA 0.339 4.510 4.170 0.002 0.000 0.298 13 I C 0.242 176.299 176.117 -0.100 0.000 0.984 13 I CA -0.764 60.540 61.300 0.007 0.000 1.214 13 I CB 1.658 39.647 38.000 -0.018 0.000 1.365 13 I HN 0.530 nan 8.210 nan 0.000 0.469 14 T N 7.071 121.488 114.554 -0.229 0.000 2.753 14 T HA 0.562 4.913 4.350 0.002 0.000 0.297 14 T C -0.268 174.196 174.700 -0.393 0.000 0.981 14 T CA -0.412 61.299 62.100 -0.650 0.000 0.956 14 T CB 0.312 68.790 68.868 -0.650 0.000 0.936 14 T HN 0.252 nan 8.240 nan 0.000 0.463 15 L N 2.666 123.675 121.223 -0.356 0.000 2.341 15 L HA 0.478 4.819 4.340 0.002 0.000 0.278 15 L C 0.515 177.276 176.870 -0.182 0.000 1.005 15 L CA -0.852 53.868 54.840 -0.200 0.000 0.818 15 L CB 1.920 43.899 42.059 -0.133 0.000 1.259 15 L HN 0.560 nan 8.230 nan 0.000 0.418 16 E N 3.663 123.786 120.200 -0.128 0.000 2.152 16 E HA 0.426 4.777 4.350 0.002 0.000 0.285 16 E C -0.886 175.676 176.600 -0.064 0.000 1.043 16 E CA -0.319 56.026 56.400 -0.092 0.000 0.839 16 E CB 1.071 30.730 29.700 -0.070 0.000 1.069 16 E HN 0.479 nan 8.360 nan 0.000 0.399 17 V N 0.772 120.654 119.914 -0.053 0.000 3.149 17 V HA 0.660 4.781 4.120 0.002 0.000 0.310 17 V C -0.520 175.559 176.094 -0.025 0.000 1.353 17 V CA -0.838 61.441 62.300 -0.036 0.000 1.040 17 V CB 1.767 33.568 31.823 -0.037 0.000 1.136 17 V HN 0.676 nan 8.190 nan 0.000 0.477 18 E N -0.080 120.109 120.200 -0.019 0.000 2.456 18 E HA 0.491 4.842 4.350 0.002 0.000 0.276 18 E C -2.425 174.168 176.600 -0.013 0.000 0.981 18 E CA -1.641 54.751 56.400 -0.014 0.000 0.814 18 E CB 2.932 32.625 29.700 -0.012 0.000 1.382 18 E HN 0.573 nan 8.360 nan 0.000 0.459 19 P HA -0.040 nan 4.420 nan 0.000 0.233 19 P C 0.811 178.104 177.300 -0.013 0.000 1.167 19 P CA 0.890 63.982 63.100 -0.014 0.000 0.770 19 P CB 0.331 32.021 31.700 -0.015 0.000 0.837 20 S N -0.760 114.934 115.700 -0.011 0.000 2.582 20 S HA 0.137 4.608 4.470 0.002 0.000 0.234 20 S C 0.079 174.676 174.600 -0.005 0.000 0.961 20 S CA -0.425 57.769 58.200 -0.010 0.000 0.953 20 S CB -0.719 62.474 63.200 -0.011 0.000 0.800 20 S HN -0.044 nan 8.310 nan 0.000 0.471 21 D N 2.311 122.709 120.400 -0.003 0.000 2.255 21 D HA 0.280 4.921 4.640 0.002 0.000 0.249 21 D C 0.450 176.757 176.300 0.011 0.000 1.078 21 D CA 0.176 54.176 54.000 0.000 0.000 0.896 21 D CB 1.457 42.254 40.800 -0.006 0.000 1.194 21 D HN 0.314 nan 8.370 nan 0.000 0.429 22 T N -0.548 114.013 114.554 0.013 0.000 2.904 22 T HA 0.159 4.510 4.350 0.002 0.000 0.290 22 T C 1.597 176.314 174.700 0.028 0.000 1.018 22 T CA -0.798 61.318 62.100 0.026 0.000 1.075 22 T CB 0.670 69.549 68.868 0.019 0.000 0.986 22 T HN 0.130 nan 8.240 nan 0.000 0.523 23 I N 0.850 121.446 120.570 0.044 0.000 2.286 23 I HA -0.110 4.061 4.170 0.002 0.000 0.248 23 I C 2.612 178.737 176.117 0.014 0.000 1.115 23 I CA 1.356 62.671 61.300 0.026 0.000 1.392 23 I CB -1.259 36.760 38.000 0.033 0.000 1.065 23 I HN 0.873 nan 8.210 nan 0.000 0.418 24 E N 1.230 121.441 120.200 0.017 0.000 2.110 24 E HA -0.248 4.103 4.350 0.002 0.000 0.193 24 E C 1.871 178.474 176.600 0.005 0.000 0.988 24 E CA 1.025 57.431 56.400 0.010 0.000 0.804 24 E CB -0.234 29.473 29.700 0.013 0.000 0.745 24 E HN 0.517 nan 8.360 nan 0.000 0.458 25 N N 0.317 119.020 118.700 0.004 0.000 2.142 25 N HA -0.122 4.619 4.740 0.002 0.000 0.186 25 N C 2.006 177.512 175.510 -0.007 0.000 1.023 25 N CA 1.327 54.376 53.050 -0.002 0.000 0.852 25 N CB 0.141 38.627 38.487 -0.002 0.000 0.998 25 N HN 0.028 nan 8.380 nan 0.000 0.424 26 V N 1.942 121.852 119.914 -0.006 0.000 2.343 26 V HA -0.182 3.939 4.120 0.002 0.000 0.247 26 V C 2.381 178.467 176.094 -0.012 0.000 1.051 26 V CA 1.475 63.767 62.300 -0.013 0.000 1.036 26 V CB -0.425 31.391 31.823 -0.012 0.000 0.654 26 V HN 0.299 nan 8.190 nan 0.000 0.451 27 K N 0.307 120.703 120.400 -0.006 0.000 2.103 27 K HA -0.147 4.174 4.320 0.002 0.000 0.207 27 K C 2.279 178.875 176.600 -0.006 0.000 1.048 27 K CA 1.488 57.772 56.287 -0.005 0.000 0.930 27 K CB -0.396 32.103 32.500 -0.001 0.000 0.716 27 K HN 0.491 nan 8.250 nan 0.000 0.444 28 A N 1.605 124.421 122.820 -0.006 0.000 1.969 28 A HA -0.171 4.150 4.320 0.002 0.000 0.218 28 A C 1.939 179.517 177.584 -0.011 0.000 1.169 28 A CA 1.415 53.447 52.037 -0.007 0.000 0.635 28 A CB -0.204 18.793 19.000 -0.006 0.000 0.810 28 A HN 0.169 nan 8.150 nan 0.000 0.445 29 K N -0.370 120.021 120.400 -0.015 0.000 2.057 29 K HA 0.035 4.356 4.320 0.002 0.000 0.206 29 K C 1.650 178.237 176.600 -0.022 0.000 1.050 29 K CA 1.444 57.719 56.287 -0.021 0.000 0.935 29 K CB -0.264 32.219 32.500 -0.029 0.000 0.715 29 K HN 0.528 nan 8.250 nan 0.000 0.439 30 I N 0.955 121.514 120.570 -0.019 0.000 2.493 30 I HA -0.239 3.933 4.170 0.002 0.000 0.254 30 I C 2.658 178.769 176.117 -0.011 0.000 1.160 30 I CA 0.852 62.142 61.300 -0.017 0.000 1.445 30 I CB -0.169 37.823 38.000 -0.012 0.000 1.086 30 I HN 0.305 nan 8.210 nan 0.000 0.433 31 Q N 1.171 120.966 119.800 -0.009 0.000 2.123 31 Q HA -0.220 4.121 4.340 0.002 0.000 0.199 31 Q C 1.282 177.278 176.000 -0.007 0.000 0.966 31 Q CA 1.832 57.631 55.803 -0.006 0.000 0.845 31 Q CB 0.032 28.767 28.738 -0.005 0.000 0.907 31 Q HN 0.472 nan 8.270 nan 0.000 0.439 32 D N -0.236 120.158 120.400 -0.009 0.000 2.234 32 D HA -0.054 4.587 4.640 0.002 0.000 0.205 32 D C 1.753 178.047 176.300 -0.011 0.000 0.962 32 D CA 0.711 54.705 54.000 -0.010 0.000 0.855 32 D CB 0.300 41.093 40.800 -0.011 0.000 0.951 32 D HN 0.058 nan 8.370 nan 0.000 0.500 33 K N 0.247 120.639 120.400 -0.013 0.000 2.067 33 K HA 0.030 4.351 4.320 0.002 0.000 0.203 33 K C 1.718 178.312 176.600 -0.009 0.000 1.048 33 K CA 0.803 57.081 56.287 -0.014 0.000 0.954 33 K CB 0.215 32.703 32.500 -0.021 0.000 0.737 33 K HN 0.234 nan 8.250 nan 0.000 0.444 34 E N -1.373 118.823 120.200 -0.008 0.000 2.110 34 E HA 0.035 4.386 4.350 0.002 0.000 0.193 34 E C 1.026 177.624 176.600 -0.003 0.000 0.950 34 E CA 0.805 57.203 56.400 -0.004 0.000 0.840 34 E CB 0.629 30.328 29.700 -0.003 0.000 0.809 34 E HN 0.429 nan 8.360 nan 0.000 0.465 35 G N 0.899 109.698 108.800 -0.003 0.000 2.421 35 G HA2 -0.155 3.806 3.960 0.002 0.000 0.188 35 G HA3 -0.155 3.806 3.960 0.002 0.000 0.188 35 G C 0.284 175.183 174.900 -0.001 0.000 1.001 35 G CA -0.251 44.848 45.100 -0.002 0.000 0.693 35 G HN 0.097 nan 8.290 nan 0.000 0.479 36 I N 4.006 124.575 120.570 -0.000 0.000 2.752 36 I HA 0.234 4.405 4.170 0.002 0.000 0.287 36 I C -1.251 174.866 176.117 0.000 0.000 1.188 36 I CA -1.502 59.798 61.300 0.001 0.000 1.427 36 I CB 0.624 38.625 38.000 0.002 0.000 1.365 36 I HN -0.007 nan 8.210 nan 0.000 0.585 37 P HA 0.088 nan 4.420 nan 0.000 0.272 37 P C -2.283 175.017 177.300 0.001 0.000 1.223 37 P CA -1.411 61.689 63.100 0.001 0.000 0.784 37 P CB 0.252 31.953 31.700 0.002 0.000 0.923 38 P HA -0.156 nan 4.420 nan 0.000 0.217 38 P C 0.963 178.265 177.300 0.003 0.000 1.154 38 P CA 1.514 64.615 63.100 0.002 0.000 0.841 38 P CB -0.330 31.371 31.700 0.001 0.000 0.788 39 D N -0.447 119.955 120.400 0.003 0.000 2.265 39 D HA -0.209 4.432 4.640 0.002 0.000 0.208 39 D C 1.962 178.265 176.300 0.005 0.000 0.977 39 D CA 1.160 55.163 54.000 0.004 0.000 0.871 39 D CB -0.639 40.163 40.800 0.004 0.000 0.925 39 D HN 0.237 nan 8.370 nan 0.000 0.485 40 Q N -0.355 119.447 119.800 0.004 0.000 2.259 40 Q HA 0.043 4.384 4.340 0.002 0.000 0.201 40 Q C 0.486 176.490 176.000 0.006 0.000 0.938 40 Q CA 0.145 55.951 55.803 0.005 0.000 0.872 40 Q CB 0.202 28.943 28.738 0.004 0.000 0.971 40 Q HN 0.446 nan 8.270 nan 0.000 0.494 41 Q N 1.532 121.336 119.800 0.005 0.000 2.263 41 Q HA 0.074 4.415 4.340 0.002 0.000 0.289 41 Q C -0.474 175.530 176.000 0.007 0.000 1.061 41 Q CA 0.647 56.454 55.803 0.007 0.000 0.927 41 Q CB 0.519 29.260 28.738 0.004 0.000 1.154 41 Q HN 0.024 nan 8.270 nan 0.000 0.378 42 R N 3.142 123.648 120.500 0.010 0.000 2.393 42 R HA 0.366 4.707 4.340 0.002 0.000 0.315 42 R C -0.947 175.362 176.300 0.014 0.000 0.952 42 R CA -0.614 55.491 56.100 0.008 0.000 0.842 42 R CB 0.989 31.294 30.300 0.009 0.000 1.163 42 R HN 0.516 nan 8.270 nan 0.000 0.450 43 L N 5.730 126.954 121.223 0.001 0.000 2.268 43 L HA 0.369 4.710 4.340 0.002 0.000 0.289 43 L C -0.578 176.299 176.870 0.012 0.000 1.064 43 L CA -0.479 54.367 54.840 0.011 0.000 0.824 43 L CB 0.714 42.762 42.059 -0.019 0.000 1.202 43 L HN 0.407 nan 8.230 nan 0.000 0.433 44 I N 3.939 124.554 120.570 0.075 0.000 2.404 44 I HA 0.398 4.569 4.170 0.002 0.000 0.293 44 I C -0.568 175.676 176.117 0.212 0.000 0.992 44 I CA -0.113 61.234 61.300 0.077 0.000 1.149 44 I CB 1.635 39.658 38.000 0.038 0.000 1.315 44 I HN 0.243 nan 8.210 nan 0.000 0.446 45 F N 5.681 125.631 119.950 -0.000 0.000 2.547 45 F HA 0.653 5.181 4.527 0.002 0.000 0.316 45 F C 0.776 176.591 175.800 0.026 0.000 1.121 45 F CA -0.467 57.581 58.000 0.081 0.000 0.911 45 F CB 1.794 40.803 39.000 0.016 0.000 1.179 45 F HN 0.669 nan 8.300 nan 0.000 0.443 46 A N 3.561 126.036 122.820 -0.575 0.000 2.798 46 A HA 0.085 4.407 4.320 0.002 0.000 0.282 46 A C 1.229 178.717 177.584 -0.160 0.000 1.464 46 A CA 1.467 53.304 52.037 -0.334 0.000 0.844 46 A CB -2.357 16.576 19.000 -0.111 0.000 1.006 46 A HN 2.681 nan 8.150 nan 0.000 0.577 47 G N -2.086 106.599 108.800 -0.193 0.000 2.341 47 G HA2 -0.057 3.904 3.960 0.002 0.000 0.278 47 G HA3 -0.057 3.904 3.960 0.002 0.000 0.278 47 G C -0.327 174.547 174.900 -0.043 0.000 1.111 47 G CA 0.910 45.934 45.100 -0.128 0.000 0.982 47 G HN 1.419 nan 8.290 nan 0.000 0.502 48 K N -0.369 120.023 120.400 -0.014 0.000 2.587 48 K HA 0.243 4.564 4.320 0.002 0.000 0.256 48 K C -0.052 176.540 176.600 -0.013 0.000 0.974 48 K CA -0.693 55.604 56.287 0.016 0.000 0.855 48 K CB 1.627 34.170 32.500 0.073 0.000 1.292 48 K HN 0.323 nan 8.250 nan 0.000 0.444 49 Q N 4.215 124.002 119.800 -0.022 0.000 2.352 49 Q HA 0.228 4.569 4.340 0.002 0.000 0.260 49 Q C -0.882 175.041 176.000 -0.130 0.000 0.976 49 Q CA -0.089 55.684 55.803 -0.050 0.000 0.881 49 Q CB 0.659 29.386 28.738 -0.018 0.000 1.235 49 Q HN 0.498 nan 8.270 nan 0.000 0.419 50 L N 2.994 124.085 121.223 -0.220 0.000 2.343 50 L HA 0.385 4.726 4.340 0.002 0.000 0.275 50 L C 0.308 177.124 176.870 -0.090 0.000 1.056 50 L CA -0.627 53.958 54.840 -0.425 0.000 0.804 50 L CB 1.346 43.051 42.059 -0.590 0.000 1.203 50 L HN 0.679 nan 8.230 nan 0.000 0.440 51 E N 0.692 120.950 120.200 0.097 0.000 2.374 51 E HA 0.015 4.366 4.350 0.002 0.000 0.260 51 E C -0.375 176.280 176.600 0.091 0.000 1.101 51 E CA -0.323 56.146 56.400 0.116 0.000 0.907 51 E CB 1.138 30.943 29.700 0.175 0.000 1.014 51 E HN 0.559 nan 8.360 nan 0.000 0.427 52 D N 0.832 121.267 120.400 0.059 0.000 2.234 52 D HA -0.026 4.616 4.640 0.002 0.000 0.205 52 D C 1.648 177.978 176.300 0.049 0.000 0.962 52 D CA 0.750 54.776 54.000 0.044 0.000 0.855 52 D CB 0.084 40.900 40.800 0.028 0.000 0.951 52 D HN 0.598 nan 8.370 nan 0.000 0.500 53 G N -0.189 108.643 108.800 0.054 0.000 2.494 53 G HA2 -0.083 3.879 3.960 0.002 0.000 0.216 53 G HA3 -0.083 3.879 3.960 0.002 0.000 0.216 53 G C 1.049 175.978 174.900 0.049 0.000 1.140 53 G CA -0.063 45.062 45.100 0.041 0.000 0.801 53 G HN 0.007 nan 8.290 nan 0.000 0.536 54 R N 0.625 121.178 120.500 0.088 0.000 2.637 54 R HA 0.378 4.719 4.340 0.002 0.000 0.269 54 R C 0.819 177.187 176.300 0.114 0.000 1.089 54 R CA 0.224 56.377 56.100 0.088 0.000 1.177 54 R CB 0.453 30.855 30.300 0.169 0.000 1.091 54 R HN 0.327 nan 8.270 nan 0.000 0.540 55 T N -2.718 111.876 114.554 0.068 0.000 2.864 55 T HA 0.365 4.716 4.350 0.002 0.000 0.276 55 T C 1.680 176.458 174.700 0.129 0.000 1.006 55 T CA -0.850 61.291 62.100 0.069 0.000 0.970 55 T CB 0.435 69.311 68.868 0.013 0.000 1.420 55 T HN 0.395 nan 8.240 nan 0.000 0.601 56 L N 0.708 121.974 121.223 0.071 0.000 2.240 56 L HA 0.016 4.357 4.340 0.002 0.000 0.211 56 L C 2.997 179.884 176.870 0.028 0.000 1.106 56 L CA 1.029 55.907 54.840 0.063 0.000 0.793 56 L CB -0.543 41.517 42.059 0.001 0.000 0.927 56 L HN 0.861 nan 8.230 nan 0.000 0.446 57 S N -1.550 114.145 115.700 -0.008 0.000 2.406 57 S HA -0.157 4.315 4.470 0.002 0.000 0.228 57 S C 1.518 176.064 174.600 -0.089 0.000 1.020 57 S CA 0.752 58.927 58.200 -0.042 0.000 0.965 57 S CB -0.346 62.830 63.200 -0.040 0.000 0.798 57 S HN 0.385 nan 8.310 nan 0.000 0.488 58 D N 0.495 120.803 120.400 -0.153 0.000 2.221 58 D HA -0.085 4.556 4.640 0.002 0.000 0.204 58 D C 0.208 176.202 176.300 -0.511 0.000 0.982 58 D CA 1.101 54.884 54.000 -0.361 0.000 0.857 58 D CB -0.087 40.406 40.800 -0.512 0.000 0.934 58 D HN 0.550 nan 8.370 nan 0.000 0.475 59 Y N 0.360 120.613 120.300 -0.077 0.000 2.658 59 Y HA 0.170 4.722 4.550 0.003 0.000 0.276 59 Y C 0.460 176.270 175.900 -0.150 0.000 1.167 59 Y CA -0.524 57.517 58.100 -0.098 0.000 1.230 59 Y CB -0.509 37.868 38.460 -0.138 0.000 1.144 59 Y HN -0.111 nan 8.280 nan 0.000 0.529 60 N N 1.622 120.304 118.700 -0.030 0.000 2.696 60 N HA -0.217 4.524 4.740 0.002 0.000 0.256 60 N C -0.905 174.540 175.510 -0.110 0.000 1.031 60 N CA 0.164 53.190 53.050 -0.039 0.000 0.730 60 N CB -0.830 37.664 38.487 0.012 0.000 0.894 60 N HN 0.356 nan 8.380 nan 0.000 0.544 61 I N 1.267 121.753 120.570 -0.141 0.000 2.412 61 I HA 0.245 4.416 4.170 0.002 0.000 0.296 61 I C 0.720 176.789 176.117 -0.079 0.000 0.987 61 I CA -0.433 60.740 61.300 -0.210 0.000 1.180 61 I CB 1.882 39.733 38.000 -0.249 0.000 1.340 61 I HN 0.208 nan 8.210 nan 0.000 0.455 62 Q N 3.974 123.753 119.800 -0.035 0.000 2.990 62 Q HA 0.409 4.750 4.340 0.002 0.000 0.255 62 Q C -0.687 175.334 176.000 0.034 0.000 1.040 62 Q CA -1.048 54.760 55.803 0.008 0.000 0.897 62 Q CB 2.107 30.863 28.738 0.029 0.000 1.429 62 Q HN 0.544 nan 8.270 nan 0.000 0.497 63 K N 0.073 120.502 120.400 0.049 0.000 2.180 63 K HA 0.109 4.430 4.320 0.002 0.000 0.251 63 K C -0.415 176.261 176.600 0.127 0.000 1.014 63 K CA -0.160 56.174 56.287 0.077 0.000 0.913 63 K CB 0.491 33.030 32.500 0.065 0.000 1.008 63 K HN 0.572 nan 8.250 nan 0.000 0.490 64 E N -0.883 119.445 120.200 0.214 0.000 2.805 64 E HA -0.207 4.144 4.350 0.002 0.000 0.266 64 E C -0.946 175.787 176.600 0.222 0.000 1.092 64 E CA 0.563 57.137 56.400 0.289 0.000 0.781 64 E CB -1.086 28.689 29.700 0.126 0.000 1.379 64 E HN 0.567 nan 8.360 nan 0.000 0.433 65 S N 0.570 116.403 115.700 0.222 0.000 2.523 65 S HA 0.196 4.667 4.470 0.002 0.000 0.275 65 S C 0.118 174.868 174.600 0.250 0.000 1.281 65 S CA -0.241 58.092 58.200 0.221 0.000 1.050 65 S CB 1.223 64.517 63.200 0.156 0.000 0.937 65 S HN 0.124 nan 8.310 nan 0.000 0.492 66 T N 5.134 119.814 114.554 0.210 0.000 2.728 66 T HA 0.396 4.747 4.350 0.002 0.000 0.296 66 T C -0.049 174.683 174.700 0.054 0.000 0.940 66 T CA -0.320 61.837 62.100 0.096 0.000 1.013 66 T CB 0.080 68.926 68.868 -0.037 0.000 0.912 66 T HN 0.351 nan 8.240 nan 0.000 0.484 67 L N 3.087 124.344 121.223 0.056 0.000 2.360 67 L HA 0.440 4.781 4.340 0.002 0.000 0.271 67 L C -0.024 176.756 176.870 -0.150 0.000 1.057 67 L CA -1.009 53.889 54.840 0.097 0.000 0.803 67 L CB 0.961 43.108 42.059 0.146 0.000 1.207 67 L HN 0.685 nan 8.230 nan 0.000 0.445 68 H N 2.419 121.530 119.070 0.069 0.000 2.690 68 H HA 0.332 4.889 4.556 0.001 0.000 0.289 68 H C -0.507 174.834 175.328 0.022 0.000 1.089 68 H CA -0.472 55.590 56.048 0.023 0.000 1.299 68 H CB 0.959 30.712 29.762 -0.014 0.000 1.405 68 H HN 0.247 nan 8.280 nan 0.000 0.463 69 L N 4.336 125.610 121.223 0.084 0.000 2.395 69 L HA 0.433 4.774 4.340 0.002 0.000 0.269 69 L C -0.679 176.224 176.870 0.054 0.000 1.133 69 L CA -0.080 54.793 54.840 0.056 0.000 0.812 69 L CB 0.670 42.748 42.059 0.031 0.000 1.125 69 L HN 0.422 nan 8.230 nan 0.000 0.452 70 V N 4.454 124.391 119.914 0.038 0.000 3.130 70 V HA 0.481 4.602 4.120 0.002 0.000 0.310 70 V C -0.698 175.407 176.094 0.018 0.000 1.158 70 V CA -0.866 61.451 62.300 0.028 0.000 1.029 70 V CB 2.184 34.023 31.823 0.026 0.000 1.057 70 V HN 0.554 nan 8.190 nan 0.000 0.436 71 L N 2.290 123.521 121.223 0.014 0.000 2.333 71 L HA 0.624 4.965 4.340 0.002 0.000 0.280 71 L C -0.062 176.812 176.870 0.008 0.000 1.004 71 L CA -0.382 54.464 54.840 0.010 0.000 0.820 71 L CB 1.637 43.701 42.059 0.009 0.000 1.247 71 L HN 0.562 nan 8.230 nan 0.000 0.416 72 R N 3.898 124.402 120.500 0.006 0.000 2.254 72 R HA 0.710 5.051 4.340 0.002 0.000 0.318 72 R C -1.495 174.808 176.300 0.004 0.000 1.031 72 R CA -0.425 55.678 56.100 0.005 0.000 0.905 72 R CB 0.770 31.073 30.300 0.005 0.000 1.050 72 R HN 0.575 nan 8.270 nan 0.000 0.456 73 L N 4.090 125.315 121.223 0.004 0.000 2.438 73 L HA 0.423 4.764 4.340 0.002 0.000 0.270 73 L C -0.077 176.795 176.870 0.003 0.000 0.972 73 L CA -0.753 54.089 54.840 0.003 0.000 0.831 73 L CB 2.113 44.174 42.059 0.003 0.000 1.273 73 L HN 0.528 nan 8.230 nan 0.000 0.405 74 R N 1.550 122.052 120.500 0.003 0.000 4.141 74 R HA 0.420 4.761 4.340 0.002 0.000 0.281 74 R C 0.473 176.774 176.300 0.002 0.000 1.608 74 R CA 0.478 56.579 56.100 0.003 0.000 1.426 74 R CB 0.018 30.320 30.300 0.003 0.000 1.432 74 R HN 0.822 nan 8.270 nan 0.000 0.708 75 G N -1.757 107.045 108.800 0.002 0.000 2.803 75 G HA2 0.444 4.405 3.960 0.002 0.000 0.212 75 G HA3 0.444 4.405 3.960 0.002 0.000 0.212 75 G C 0.242 175.143 174.900 0.002 0.000 1.407 75 G CA 0.290 45.391 45.100 0.002 0.000 0.624 75 G HN 0.620 nan 8.290 nan 0.000 1.024 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 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