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 3alb_1_D 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 0.000 176.274 176.300 -0.044 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.000 1 M CB 0.000 32.590 32.600 -0.016 0.000 0.000 2 Q N 2.684 122.455 119.800 -0.049 0.000 2.261 2 Q HA 0.783 5.111 4.340 -0.020 0.000 0.252 2 Q C -1.274 174.672 176.000 -0.091 0.000 0.915 2 Q CA -0.621 55.118 55.803 -0.106 0.000 0.915 2 Q CB 1.166 29.826 28.738 -0.131 0.000 1.204 2 Q HN 0.672 nan 8.270 nan 0.000 0.421 3 I N -1.005 119.475 120.570 -0.151 0.000 3.042 3 I HA 0.592 4.750 4.170 -0.020 0.000 0.310 3 I C -1.301 174.683 176.117 -0.223 0.000 1.117 3 I CA -1.248 60.014 61.300 -0.063 0.000 1.003 3 I CB 1.641 39.626 38.000 -0.024 0.000 1.228 3 I HN 0.402 nan 8.210 nan 0.000 0.443 4 F N 2.324 122.252 119.950 -0.035 0.000 2.443 4 F HA 0.675 5.197 4.527 -0.007 0.000 0.335 4 F C -0.155 175.610 175.800 -0.059 0.000 1.104 4 F CA -0.789 57.185 58.000 -0.042 0.000 1.013 4 F CB 2.118 41.092 39.000 -0.044 0.000 1.136 4 F HN 0.100 nan 8.300 nan 0.000 0.470 5 V N 3.390 123.349 119.914 0.074 0.000 2.407 5 V HA 0.396 4.504 4.120 -0.020 0.000 0.291 5 V C -0.530 175.589 176.094 0.041 0.000 1.018 5 V CA -1.034 61.284 62.300 0.030 0.000 0.842 5 V CB 1.599 33.425 31.823 0.005 0.000 0.996 5 V HN 0.651 nan 8.190 nan 0.000 0.426 6 K N 3.307 123.709 120.400 0.003 0.000 2.323 6 K HA 0.633 4.941 4.320 -0.020 0.000 0.259 6 K C 0.240 176.896 176.600 0.092 0.000 0.947 6 K CA -0.380 55.931 56.287 0.040 0.000 0.819 6 K CB 1.695 34.200 32.500 0.007 0.000 1.109 6 K HN 0.843 nan 8.250 nan 0.000 0.429 7 T N 0.621 115.227 114.554 0.086 0.000 2.816 7 T HA 0.211 4.550 4.350 -0.020 0.000 0.282 7 T C 1.254 176.015 174.700 0.102 0.000 0.993 7 T CA -0.687 61.466 62.100 0.088 0.000 0.994 7 T CB 0.556 69.457 68.868 0.055 0.000 1.025 7 T HN 0.590 nan 8.240 nan 0.000 0.529 8 L N 0.939 122.207 121.223 0.074 0.000 2.610 8 L HA 0.079 4.407 4.340 -0.020 0.000 0.232 8 L C 2.490 179.380 176.870 0.035 0.000 1.149 8 L CA 0.832 55.702 54.840 0.050 0.000 0.872 8 L CB -0.519 41.549 42.059 0.016 0.000 0.992 8 L HN 0.991 nan 8.230 nan 0.000 0.447 9 T N -4.652 109.924 114.554 0.036 0.000 3.107 9 T HA 0.269 4.608 4.350 -0.020 0.000 0.249 9 T C 1.425 176.144 174.700 0.032 0.000 1.096 9 T CA 0.427 62.543 62.100 0.028 0.000 1.012 9 T CB 0.655 69.537 68.868 0.023 0.000 0.977 9 T HN 0.390 nan 8.240 nan 0.000 0.527 10 G N 1.255 110.082 108.800 0.045 0.000 2.195 10 G HA2 -0.252 3.697 3.960 -0.020 0.000 0.246 10 G HA3 -0.252 3.697 3.960 -0.020 0.000 0.246 10 G C 0.072 175.000 174.900 0.047 0.000 0.984 10 G CA -0.045 45.083 45.100 0.046 0.000 0.633 10 G HN 0.765 nan 8.290 nan 0.000 0.525 11 K N 2.179 122.606 120.400 0.044 0.000 2.436 11 K HA 0.517 4.825 4.320 -0.020 0.000 0.282 11 K C -0.004 176.628 176.600 0.054 0.000 1.044 11 K CA 0.597 56.909 56.287 0.042 0.000 1.028 11 K CB 0.076 32.596 32.500 0.033 0.000 0.919 11 K HN 0.136 nan 8.250 nan 0.000 0.474 12 T N 6.149 120.740 114.554 0.062 0.000 2.807 12 T HA 0.587 4.925 4.350 -0.020 0.000 0.279 12 T C -0.224 174.516 174.700 0.066 0.000 0.993 12 T CA -0.726 61.428 62.100 0.091 0.000 0.970 12 T CB 0.300 69.253 68.868 0.142 0.000 0.950 12 T HN 0.611 nan 8.240 nan 0.000 0.441 13 I N 0.002 120.597 120.570 0.042 0.000 2.785 13 I HA 0.846 5.005 4.170 -0.020 0.000 0.302 13 I C -0.041 176.013 176.117 -0.105 0.000 1.069 13 I CA -1.045 60.243 61.300 -0.020 0.000 1.045 13 I CB 2.475 40.459 38.000 -0.026 0.000 1.236 13 I HN 0.584 nan 8.210 nan 0.000 0.429 14 T N 2.197 116.633 114.554 -0.196 0.000 2.925 14 T HA 0.792 5.130 4.350 -0.020 0.000 0.285 14 T C -0.708 173.861 174.700 -0.218 0.000 1.021 14 T CA -0.695 61.186 62.100 -0.365 0.000 1.042 14 T CB 1.855 70.405 68.868 -0.530 0.000 1.037 14 T HN 0.462 nan 8.240 nan 0.000 0.481 15 L N 1.196 122.290 121.223 -0.214 0.000 2.409 15 L HA 0.639 4.967 4.340 -0.020 0.000 0.262 15 L C -0.546 176.249 176.870 -0.125 0.000 0.992 15 L CA -0.836 53.925 54.840 -0.131 0.000 0.817 15 L CB 2.065 44.066 42.059 -0.097 0.000 1.350 15 L HN 0.918 nan 8.230 nan 0.000 0.411 16 E N 1.855 122.002 120.200 -0.089 0.000 2.146 16 E HA 0.625 4.963 4.350 -0.020 0.000 0.282 16 E C -1.143 175.424 176.600 -0.055 0.000 0.989 16 E CA -0.362 55.995 56.400 -0.071 0.000 0.799 16 E CB 1.003 30.668 29.700 -0.058 0.000 1.088 16 E HN 0.397 nan 8.360 nan 0.000 0.397 17 V N 0.937 120.821 119.914 -0.050 0.000 3.160 17 V HA 0.707 4.816 4.120 -0.020 0.000 0.310 17 V C -0.750 175.325 176.094 -0.032 0.000 1.181 17 V CA -1.015 61.261 62.300 -0.040 0.000 1.047 17 V CB 2.129 33.926 31.823 -0.043 0.000 1.068 17 V HN 0.547 nan 8.190 nan 0.000 0.441 18 E N 1.286 121.470 120.200 -0.026 0.000 2.221 18 E HA 0.498 4.836 4.350 -0.020 0.000 0.268 18 E C -2.293 174.294 176.600 -0.021 0.000 0.933 18 E CA -2.327 54.060 56.400 -0.021 0.000 0.809 18 E CB 1.878 31.567 29.700 -0.017 0.000 1.190 18 E HN 0.479 nan 8.360 nan 0.000 0.406 19 P HA -0.146 nan 4.420 nan 0.000 0.219 19 P C 1.032 178.323 177.300 -0.015 0.000 1.146 19 P CA 1.366 64.454 63.100 -0.019 0.000 0.808 19 P CB 0.199 31.889 31.700 -0.017 0.000 0.779 20 S N -2.633 113.059 115.700 -0.013 0.000 2.562 20 S HA -0.000 4.458 4.470 -0.020 0.000 0.221 20 S C 0.675 175.271 174.600 -0.007 0.000 0.975 20 S CA -0.032 58.162 58.200 -0.011 0.000 0.918 20 S CB -0.837 62.356 63.200 -0.011 0.000 0.772 20 S HN 0.042 nan 8.310 nan 0.000 0.531 21 D N 3.753 124.149 120.400 -0.007 0.000 2.424 21 D HA 0.214 4.842 4.640 -0.020 0.000 0.244 21 D C 0.769 177.073 176.300 0.007 0.000 1.134 21 D CA 0.474 54.471 54.000 -0.004 0.000 0.881 21 D CB 1.261 42.055 40.800 -0.010 0.000 1.191 21 D HN 0.474 nan 8.370 nan 0.000 0.445 22 T N -0.747 113.814 114.554 0.012 0.000 2.788 22 T HA 0.143 4.481 4.350 -0.020 0.000 0.287 22 T C 1.806 176.526 174.700 0.033 0.000 1.007 22 T CA -0.859 61.258 62.100 0.028 0.000 1.005 22 T CB 0.730 69.613 68.868 0.024 0.000 1.012 22 T HN 0.117 nan 8.240 nan 0.000 0.530 23 I N 0.423 121.027 120.570 0.057 0.000 2.286 23 I HA -0.088 4.070 4.170 -0.020 0.000 0.248 23 I C 2.578 178.708 176.117 0.022 0.000 1.115 23 I CA 1.481 62.805 61.300 0.040 0.000 1.392 23 I CB -1.626 36.411 38.000 0.061 0.000 1.065 23 I HN 0.817 nan 8.210 nan 0.000 0.418 24 E N 1.761 121.977 120.200 0.026 0.000 2.085 24 E HA -0.227 4.111 4.350 -0.020 0.000 0.194 24 E C 1.831 178.436 176.600 0.008 0.000 0.994 24 E CA 1.886 58.296 56.400 0.016 0.000 0.801 24 E CB -0.443 29.267 29.700 0.017 0.000 0.743 24 E HN 0.568 nan 8.360 nan 0.000 0.453 25 N N -0.815 117.889 118.700 0.007 0.000 2.104 25 N HA -0.154 4.574 4.740 -0.020 0.000 0.190 25 N C 1.761 177.267 175.510 -0.005 0.000 1.024 25 N CA 1.383 54.433 53.050 -0.000 0.000 0.853 25 N CB 0.009 38.495 38.487 -0.002 0.000 1.008 25 N HN 0.014 nan 8.380 nan 0.000 0.424 26 V N 1.556 121.467 119.914 -0.005 0.000 2.343 26 V HA -0.222 3.887 4.120 -0.020 0.000 0.247 26 V C 2.038 178.126 176.094 -0.010 0.000 1.051 26 V CA 1.582 63.875 62.300 -0.013 0.000 1.036 26 V CB -0.416 31.397 31.823 -0.017 0.000 0.654 26 V HN 0.279 nan 8.190 nan 0.000 0.451 27 K N 0.394 120.792 120.400 -0.004 0.000 2.103 27 K HA -0.164 4.144 4.320 -0.020 0.000 0.207 27 K C 2.303 178.901 176.600 -0.003 0.000 1.048 27 K CA 1.522 57.808 56.287 -0.001 0.000 0.930 27 K CB -0.436 32.067 32.500 0.004 0.000 0.716 27 K HN 0.487 nan 8.250 nan 0.000 0.444 28 A N 1.823 124.641 122.820 -0.003 0.000 1.933 28 A HA -0.194 4.114 4.320 -0.020 0.000 0.218 28 A C 1.881 179.459 177.584 -0.008 0.000 1.175 28 A CA 1.504 53.539 52.037 -0.004 0.000 0.628 28 A CB -0.248 18.750 19.000 -0.004 0.000 0.814 28 A HN 0.203 nan 8.150 nan 0.000 0.444 29 K N -0.513 119.879 120.400 -0.012 0.000 2.097 29 K HA 0.011 4.319 4.320 -0.020 0.000 0.205 29 K C 1.733 178.323 176.600 -0.018 0.000 1.050 29 K CA 1.359 57.636 56.287 -0.018 0.000 0.938 29 K CB -0.315 32.170 32.500 -0.024 0.000 0.718 29 K HN 0.522 nan 8.250 nan 0.000 0.442 30 I N 1.241 121.802 120.570 -0.015 0.000 2.226 30 I HA -0.314 3.844 4.170 -0.020 0.000 0.245 30 I C 2.811 178.923 176.117 -0.008 0.000 1.100 30 I CA 1.259 62.552 61.300 -0.012 0.000 1.374 30 I CB -0.214 37.782 38.000 -0.007 0.000 1.057 30 I HN 0.267 nan 8.210 nan 0.000 0.413 31 Q N 0.961 120.758 119.800 -0.006 0.000 2.050 31 Q HA -0.257 4.071 4.340 -0.020 0.000 0.202 31 Q C 1.717 177.714 176.000 -0.006 0.000 0.980 31 Q CA 2.011 57.811 55.803 -0.004 0.000 0.840 31 Q CB 0.030 28.767 28.738 -0.002 0.000 0.898 31 Q HN 0.435 nan 8.270 nan 0.000 0.424 32 D N 0.299 120.694 120.400 -0.008 0.000 2.123 32 D HA -0.184 4.444 4.640 -0.020 0.000 0.196 32 D C 1.634 177.927 176.300 -0.011 0.000 0.992 32 D CA 1.421 55.415 54.000 -0.010 0.000 0.833 32 D CB -0.088 40.705 40.800 -0.012 0.000 0.954 32 D HN 0.293 nan 8.370 nan 0.000 0.455 33 K N -0.125 120.267 120.400 -0.014 0.000 2.166 33 K HA -0.024 4.285 4.320 -0.020 0.000 0.201 33 K C 1.251 177.844 176.600 -0.011 0.000 1.052 33 K CA 0.762 57.040 56.287 -0.016 0.000 0.969 33 K CB 0.526 33.012 32.500 -0.023 0.000 0.761 33 K HN -0.133 nan 8.250 nan 0.000 0.459 34 E N -1.106 119.089 120.200 -0.008 0.000 2.572 34 E HA 0.115 4.453 4.350 -0.020 0.000 0.220 34 E C 0.459 177.059 176.600 -0.001 0.000 0.945 34 E CA 0.607 57.005 56.400 -0.004 0.000 1.070 34 E CB 1.478 31.177 29.700 -0.002 0.000 1.090 34 E HN 0.457 nan 8.360 nan 0.000 0.506 35 G N 2.397 111.196 108.800 -0.002 0.000 2.160 35 G HA2 -0.286 3.662 3.960 -0.020 0.000 0.251 35 G HA3 -0.286 3.662 3.960 -0.020 0.000 0.251 35 G C 0.252 175.152 174.900 0.001 0.000 1.008 35 G CA 0.389 45.489 45.100 -0.001 0.000 0.724 35 G HN 0.241 nan 8.290 nan 0.000 0.514 36 I N 1.171 121.742 120.570 0.002 0.000 2.325 36 I HA 0.291 4.449 4.170 -0.020 0.000 0.291 36 I C -1.933 174.186 176.117 0.003 0.000 1.019 36 I CA -2.439 58.863 61.300 0.004 0.000 1.302 36 I CB 1.444 39.448 38.000 0.006 0.000 1.401 36 I HN -0.142 nan 8.210 nan 0.000 0.485 37 P HA 0.115 nan 4.420 nan 0.000 0.271 37 P C -2.091 175.212 177.300 0.005 0.000 1.218 37 P CA -1.095 62.007 63.100 0.004 0.000 0.780 37 P CB 0.275 31.977 31.700 0.004 0.000 0.901 38 P HA -0.168 nan 4.420 nan 0.000 0.218 38 P C 0.672 177.977 177.300 0.008 0.000 1.149 38 P CA 1.452 64.556 63.100 0.006 0.000 0.817 38 P CB -0.140 31.563 31.700 0.006 0.000 0.785 39 D N -0.385 120.020 120.400 0.008 0.000 2.218 39 D HA -0.178 4.450 4.640 -0.020 0.000 0.204 39 D C 1.543 177.848 176.300 0.009 0.000 0.976 39 D CA 1.019 55.024 54.000 0.008 0.000 0.853 39 D CB -0.321 40.483 40.800 0.007 0.000 0.939 39 D HN 0.385 nan 8.370 nan 0.000 0.481 40 Q N -0.009 119.796 119.800 0.008 0.000 2.403 40 Q HA 0.064 4.392 4.340 -0.020 0.000 0.203 40 Q C 0.222 176.229 176.000 0.011 0.000 0.932 40 Q CA 0.217 56.025 55.803 0.009 0.000 0.945 40 Q CB 0.447 29.190 28.738 0.008 0.000 1.045 40 Q HN 0.326 nan 8.270 nan 0.000 0.511 41 Q N 0.738 120.545 119.800 0.011 0.000 2.271 41 Q HA 0.374 4.702 4.340 -0.020 0.000 0.258 41 Q C -0.653 175.356 176.000 0.015 0.000 0.936 41 Q CA -0.516 55.295 55.803 0.013 0.000 0.909 41 Q CB 1.281 30.026 28.738 0.011 0.000 1.253 41 Q HN -0.118 nan 8.270 nan 0.000 0.440 42 R N 2.670 123.180 120.500 0.018 0.000 2.409 42 R HA 0.484 4.812 4.340 -0.020 0.000 0.313 42 R C -0.979 175.335 176.300 0.024 0.000 0.953 42 R CA -0.508 55.603 56.100 0.018 0.000 0.849 42 R CB 0.921 31.231 30.300 0.017 0.000 1.171 42 R HN 0.596 nan 8.270 nan 0.000 0.458 43 L N 4.507 125.739 121.223 0.015 0.000 2.309 43 L HA 0.599 4.928 4.340 -0.020 0.000 0.282 43 L C -0.086 176.793 176.870 0.015 0.000 1.036 43 L CA -0.704 54.147 54.840 0.018 0.000 0.806 43 L CB 1.313 43.369 42.059 -0.005 0.000 1.220 43 L HN 0.422 nan 8.230 nan 0.000 0.429 44 I N 2.986 123.594 120.570 0.063 0.000 2.533 44 I HA 0.413 4.571 4.170 -0.020 0.000 0.290 44 I C -1.136 175.082 176.117 0.169 0.000 1.056 44 I CA -0.333 61.014 61.300 0.078 0.000 1.057 44 I CB 2.274 40.321 38.000 0.078 0.000 1.240 44 I HN 0.319 nan 8.210 nan 0.000 0.423 45 F N 5.749 125.662 119.950 -0.063 0.000 2.569 45 F HA 0.681 5.201 4.527 -0.011 0.000 0.312 45 F C 0.563 176.354 175.800 -0.015 0.000 1.109 45 F CA -0.432 57.546 58.000 -0.036 0.000 0.919 45 F CB 1.954 40.886 39.000 -0.113 0.000 1.211 45 F HN 0.651 nan 8.300 nan 0.000 0.446 46 A N 3.556 125.940 122.820 -0.725 0.000 2.822 46 A HA 0.111 4.420 4.320 -0.020 0.000 0.287 46 A C 1.654 179.123 177.584 -0.191 0.000 1.479 46 A CA 1.505 53.244 52.037 -0.497 0.000 0.779 46 A CB -2.279 16.444 19.000 -0.460 0.000 1.022 46 A HN 2.749 nan 8.150 nan 0.000 0.532 47 G N -1.592 107.128 108.800 -0.132 0.000 2.189 47 G HA2 -0.266 3.683 3.960 -0.020 0.000 0.267 47 G HA3 -0.266 3.683 3.960 -0.020 0.000 0.267 47 G C 0.033 174.912 174.900 -0.036 0.000 0.975 47 G CA 1.656 46.711 45.100 -0.075 0.000 0.644 47 G HN 2.239 nan 8.290 nan 0.000 0.537 48 K N 0.102 120.492 120.400 -0.018 0.000 2.259 48 K HA 0.684 4.992 4.320 -0.020 0.000 0.252 48 K C -0.006 176.593 176.600 -0.002 0.000 0.936 48 K CA -1.025 55.267 56.287 0.008 0.000 0.810 48 K CB 1.682 34.208 32.500 0.043 0.000 1.143 48 K HN 0.194 nan 8.250 nan 0.000 0.427 49 Q N 2.564 122.367 119.800 0.005 0.000 2.337 49 Q HA 0.162 4.491 4.340 -0.020 0.000 0.270 49 Q C -0.477 175.508 176.000 -0.026 0.000 1.002 49 Q CA -0.118 55.683 55.803 -0.004 0.000 0.888 49 Q CB 0.773 29.519 28.738 0.013 0.000 1.222 49 Q HN 0.484 nan 8.270 nan 0.000 0.400 50 L N 2.168 123.343 121.223 -0.081 0.000 2.307 50 L HA 0.318 4.646 4.340 -0.020 0.000 0.282 50 L C 0.302 177.193 176.870 0.035 0.000 1.051 50 L CA -0.522 54.217 54.840 -0.168 0.000 0.804 50 L CB 1.018 42.847 42.059 -0.382 0.000 1.197 50 L HN 0.498 nan 8.230 nan 0.000 0.431 51 E N 1.604 121.927 120.200 0.205 0.000 2.289 51 E HA 0.011 4.349 4.350 -0.020 0.000 0.278 51 E C -0.186 176.498 176.600 0.140 0.000 1.032 51 E CA -0.580 55.919 56.400 0.165 0.000 0.854 51 E CB 1.424 31.231 29.700 0.179 0.000 1.046 51 E HN 0.505 nan 8.360 nan 0.000 0.409 52 D N 2.901 123.349 120.400 0.081 0.000 2.158 52 D HA -0.147 4.481 4.640 -0.020 0.000 0.197 52 D C 1.737 178.073 176.300 0.061 0.000 0.995 52 D CA 1.369 55.405 54.000 0.060 0.000 0.846 52 D CB -0.122 40.701 40.800 0.039 0.000 0.941 52 D HN 0.705 nan 8.370 nan 0.000 0.456 53 G N -0.036 108.799 108.800 0.058 0.000 2.712 53 G HA2 -0.088 3.860 3.960 -0.020 0.000 0.212 53 G HA3 -0.088 3.860 3.960 -0.020 0.000 0.212 53 G C 0.869 175.792 174.900 0.037 0.000 1.142 53 G CA -0.112 45.011 45.100 0.039 0.000 0.789 53 G HN 0.054 nan 8.290 nan 0.000 0.535 54 R N 0.656 121.197 120.500 0.069 0.000 2.528 54 R HA 0.402 4.730 4.340 -0.020 0.000 0.271 54 R C 0.419 176.764 176.300 0.075 0.000 1.056 54 R CA -0.142 55.977 56.100 0.031 0.000 1.117 54 R CB 0.383 30.658 30.300 -0.041 0.000 1.085 54 R HN 0.209 nan 8.270 nan 0.000 0.530 55 T N -2.301 112.263 114.554 0.016 0.000 2.927 55 T HA 0.304 4.642 4.350 -0.020 0.000 0.281 55 T C 1.812 176.568 174.700 0.093 0.000 0.998 55 T CA -0.861 61.262 62.100 0.037 0.000 1.019 55 T CB 0.749 69.615 68.868 -0.005 0.000 1.061 55 T HN 0.432 nan 8.240 nan 0.000 0.518 56 L N 1.130 122.390 121.223 0.061 0.000 2.042 56 L HA -0.133 4.196 4.340 -0.020 0.000 0.210 56 L C 3.141 180.022 176.870 0.018 0.000 1.076 56 L CA 1.801 56.665 54.840 0.039 0.000 0.749 56 L CB -0.902 41.140 42.059 -0.028 0.000 0.893 56 L HN 0.930 nan 8.230 nan 0.000 0.432 57 S N -1.218 114.478 115.700 -0.006 0.000 2.402 57 S HA -0.178 4.280 4.470 -0.020 0.000 0.229 57 S C 1.536 176.113 174.600 -0.039 0.000 1.021 57 S CA 1.078 59.266 58.200 -0.020 0.000 0.974 57 S CB -0.447 62.740 63.200 -0.022 0.000 0.800 57 S HN 0.356 nan 8.310 nan 0.000 0.484 58 D N 1.285 121.636 120.400 -0.083 0.000 2.133 58 D HA -0.121 4.508 4.640 -0.020 0.000 0.195 58 D C 1.115 177.268 176.300 -0.244 0.000 0.997 58 D CA 1.359 55.238 54.000 -0.201 0.000 0.840 58 D CB -0.413 40.183 40.800 -0.339 0.000 0.947 58 D HN 0.654 nan 8.370 nan 0.000 0.452 59 Y N -0.019 120.264 120.300 -0.029 0.000 2.466 59 Y HA 0.120 4.659 4.550 -0.017 0.000 0.272 59 Y C 0.805 176.687 175.900 -0.030 0.000 1.169 59 Y CA -0.130 57.962 58.100 -0.014 0.000 1.285 59 Y CB -0.213 38.218 38.460 -0.048 0.000 1.078 59 Y HN -0.044 nan 8.280 nan 0.000 0.523 60 N N 1.071 119.809 118.700 0.063 0.000 2.735 60 N HA -0.241 4.487 4.740 -0.020 0.000 0.248 60 N C -0.752 174.740 175.510 -0.030 0.000 1.083 60 N CA -0.105 52.966 53.050 0.035 0.000 0.703 60 N CB -0.962 37.574 38.487 0.080 0.000 1.005 60 N HN 0.318 nan 8.380 nan 0.000 0.550 61 I N 1.881 122.357 120.570 -0.157 0.000 2.379 61 I HA 0.038 4.196 4.170 -0.020 0.000 0.290 61 I C 0.919 176.948 176.117 -0.146 0.000 1.063 61 I CA 0.259 61.350 61.300 -0.348 0.000 1.351 61 I CB 0.929 38.619 38.000 -0.517 0.000 1.410 61 I HN 0.192 nan 8.210 nan 0.000 0.505 62 Q N 5.562 125.317 119.800 -0.074 0.000 2.207 62 Q HA 0.351 4.680 4.340 -0.020 0.000 0.237 62 Q C -0.283 175.719 176.000 0.003 0.000 0.998 62 Q CA -1.120 54.673 55.803 -0.015 0.000 0.951 62 Q CB 1.380 30.130 28.738 0.019 0.000 1.213 62 Q HN 0.484 nan 8.270 nan 0.000 0.499 63 K N 1.220 121.630 120.400 0.017 0.000 2.527 63 K HA -0.126 4.182 4.320 -0.020 0.000 0.278 63 K C -0.552 176.094 176.600 0.076 0.000 0.981 63 K CA 0.238 56.545 56.287 0.034 0.000 1.009 63 K CB 0.406 32.923 32.500 0.029 0.000 0.895 63 K HN 0.516 nan 8.250 nan 0.000 0.493 64 E N -0.833 119.441 120.200 0.123 0.000 3.673 64 E HA -0.172 4.166 4.350 -0.020 0.000 0.309 64 E C -0.726 176.016 176.600 0.236 0.000 0.819 64 E CA 1.205 57.753 56.400 0.248 0.000 1.111 64 E CB -2.114 27.707 29.700 0.203 0.000 1.561 64 E HN 0.722 nan 8.360 nan 0.000 0.450 65 S N 0.564 116.363 115.700 0.166 0.000 2.584 65 S HA 0.290 4.748 4.470 -0.020 0.000 0.270 65 S C 0.497 175.224 174.600 0.213 0.000 1.346 65 S CA 0.191 58.496 58.200 0.175 0.000 1.018 65 S CB 1.016 64.273 63.200 0.094 0.000 0.899 65 S HN 0.160 nan 8.310 nan 0.000 0.542 66 T N 3.151 117.817 114.554 0.186 0.000 2.771 66 T HA 0.467 4.805 4.350 -0.020 0.000 0.281 66 T C -0.300 174.457 174.700 0.094 0.000 0.982 66 T CA -0.474 61.678 62.100 0.086 0.000 0.978 66 T CB 0.261 69.076 68.868 -0.087 0.000 0.930 66 T HN 0.317 nan 8.240 nan 0.000 0.447 67 L N 3.671 124.910 121.223 0.027 0.000 2.334 67 L HA 0.508 4.836 4.340 -0.020 0.000 0.275 67 L C 0.392 177.179 176.870 -0.139 0.000 1.036 67 L CA -1.108 53.756 54.840 0.039 0.000 0.807 67 L CB 1.015 43.095 42.059 0.035 0.000 1.231 67 L HN 0.549 nan 8.230 nan 0.000 0.438 68 H N 2.654 121.774 119.070 0.083 0.000 2.472 68 H HA 0.412 4.954 4.556 -0.024 0.000 0.335 68 H C -0.872 174.476 175.328 0.033 0.000 1.136 68 H CA -0.663 55.414 56.048 0.047 0.000 1.264 68 H CB 2.809 32.584 29.762 0.023 0.000 1.486 68 H HN 0.209 nan 8.280 nan 0.000 0.517 69 L N 3.130 124.434 121.223 0.136 0.000 2.349 69 L HA 0.330 4.659 4.340 -0.020 0.000 0.278 69 L C -1.187 175.725 176.870 0.070 0.000 0.996 69 L CA -0.586 54.302 54.840 0.079 0.000 0.825 69 L CB 1.335 43.425 42.059 0.051 0.000 1.243 69 L HN 0.279 nan 8.230 nan 0.000 0.412 70 V N 6.021 125.965 119.914 0.051 0.000 2.459 70 V HA 0.452 4.560 4.120 -0.020 0.000 0.295 70 V C 0.088 176.197 176.094 0.024 0.000 1.029 70 V CA -0.694 61.626 62.300 0.034 0.000 0.874 70 V CB 1.766 33.603 31.823 0.024 0.000 0.985 70 V HN 0.611 nan 8.190 nan 0.000 0.438 71 L N 4.565 125.799 121.223 0.020 0.000 2.326 71 L HA 0.603 4.932 4.340 -0.020 0.000 0.278 71 L C 0.104 176.981 176.870 0.012 0.000 1.092 71 L CA -0.468 54.381 54.840 0.015 0.000 0.810 71 L CB 1.136 43.203 42.059 0.014 0.000 1.153 71 L HN 0.598 nan 8.230 nan 0.000 0.439 72 R N 4.406 124.912 120.500 0.010 0.000 2.371 72 R HA 0.680 5.008 4.340 -0.020 0.000 0.312 72 R C -1.852 174.453 176.300 0.008 0.000 0.980 72 R CA -0.187 55.918 56.100 0.009 0.000 0.867 72 R CB 0.645 30.951 30.300 0.009 0.000 1.163 72 R HN 0.625 nan 8.270 nan 0.000 0.492 73 L N 4.369 125.596 121.223 0.006 0.000 2.526 73 L HA 0.539 4.867 4.340 -0.020 0.000 0.263 73 L C -0.481 176.392 176.870 0.005 0.000 0.943 73 L CA -0.942 53.901 54.840 0.006 0.000 0.859 73 L CB 2.157 44.220 42.059 0.006 0.000 1.313 73 L HN 0.724 nan 8.230 nan 0.000 0.406 74 R N 1.333 121.835 120.500 0.004 0.000 2.679 74 R HA 0.386 4.714 4.340 -0.020 0.000 0.269 74 R C 0.907 177.209 176.300 0.003 0.000 1.076 74 R CA 0.774 56.876 56.100 0.004 0.000 1.160 74 R CB 0.457 30.759 30.300 0.003 0.000 1.054 74 R HN 0.940 nan 8.270 nan 0.000 0.507 75 G N -0.417 108.385 108.800 0.003 0.000 2.195 75 G HA2 -0.194 3.754 3.960 -0.020 0.000 0.246 75 G HA3 -0.194 3.754 3.960 -0.020 0.000 0.246 75 G C 0.194 175.095 174.900 0.003 0.000 0.984 75 G CA -0.181 44.920 45.100 0.003 0.000 0.633 75 G HN 1.010 nan 8.290 nan 0.000 0.525 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 76 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 nan 8.290 nan 0.000 0.925