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 3byp_1_B DATA FIRST_RESID 6 DATA SEQUENCE GLPPEEVERI RAFLQERIRG RALEVHDLKT RRAGPRSFLE FHLVVRGDTP DATA SEQUENCE VEEAHRLCDE LERALAQAFP GLQATIHVEP EG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.913 174.900 0.021 0.000 0.946 6 G CA 0.000 45.117 45.100 0.029 0.000 0.502 7 L N 0.792 122.022 121.223 0.012 0.000 2.472 7 L HA 0.318 4.658 4.340 -0.000 0.000 0.260 7 L C -1.658 175.212 176.870 -0.001 0.000 1.209 7 L CA -1.402 53.438 54.840 -0.000 0.000 0.817 7 L CB 0.468 42.511 42.059 -0.026 0.000 1.106 7 L HN 0.254 nan 8.230 nan 0.000 0.479 8 P HA 0.020 nan 4.420 nan 0.000 0.264 8 P C -2.117 175.183 177.300 0.000 0.000 1.183 8 P CA -0.822 62.281 63.100 0.005 0.000 0.763 8 P CB 0.070 31.776 31.700 0.010 0.000 0.807 9 P HA -0.190 nan 4.420 nan 0.000 0.216 9 P C 1.386 178.688 177.300 0.003 0.000 1.150 9 P CA 1.273 64.374 63.100 0.002 0.000 0.843 9 P CB 0.045 31.748 31.700 0.005 0.000 0.787 10 E N -0.568 119.639 120.200 0.010 0.000 2.110 10 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 10 E C 2.070 178.686 176.600 0.026 0.000 0.988 10 E CA 1.065 57.476 56.400 0.019 0.000 0.804 10 E CB -0.904 28.810 29.700 0.023 0.000 0.745 10 E HN 0.549 nan 8.360 nan 0.000 0.458 11 E N 0.035 120.247 120.200 0.020 0.000 2.072 11 E HA -0.148 4.201 4.350 -0.000 0.000 0.191 11 E C 2.208 178.773 176.600 -0.057 0.000 0.985 11 E CA 1.266 57.678 56.400 0.020 0.000 0.801 11 E CB 0.013 29.721 29.700 0.014 0.000 0.750 11 E HN 0.265 nan 8.360 nan 0.000 0.452 12 V N 1.375 121.251 119.914 -0.064 0.000 2.392 12 V HA -0.227 3.892 4.120 -0.000 0.000 0.249 12 V C 2.388 178.440 176.094 -0.070 0.000 1.059 12 V CA 2.046 64.291 62.300 -0.092 0.000 1.051 12 V CB -0.523 31.270 31.823 -0.051 0.000 0.658 12 V HN 0.244 nan 8.190 nan 0.000 0.455 13 E N 0.490 120.675 120.200 -0.024 0.000 2.150 13 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 13 E C 2.341 178.958 176.600 0.027 0.000 0.985 13 E CA 1.238 57.638 56.400 -0.000 0.000 0.814 13 E CB -0.229 29.479 29.700 0.013 0.000 0.752 13 E HN 0.473 nan 8.360 nan 0.000 0.466 14 R N -0.244 120.290 120.500 0.056 0.000 2.092 14 R HA -0.011 4.329 4.340 -0.000 0.000 0.231 14 R C 2.486 178.902 176.300 0.193 0.000 1.119 14 R CA 1.289 57.485 56.100 0.161 0.000 0.970 14 R CB -0.329 30.120 30.300 0.250 0.000 0.864 14 R HN 0.278 nan 8.270 nan 0.000 0.440 15 I N 0.245 120.756 120.570 -0.098 0.000 2.179 15 I HA -0.295 3.874 4.170 -0.000 0.000 0.242 15 I C 2.782 178.863 176.117 -0.061 0.000 1.088 15 I CA 1.224 62.333 61.300 -0.319 0.000 1.357 15 I CB -0.260 37.371 38.000 -0.616 0.000 1.051 15 I HN 0.130 nan 8.210 nan 0.000 0.409 16 R N 1.013 121.468 120.500 -0.075 0.000 2.080 16 R HA -0.215 4.125 4.340 -0.000 0.000 0.236 16 R C 2.352 178.652 176.300 0.000 0.000 1.137 16 R CA 1.880 57.942 56.100 -0.064 0.000 0.943 16 R CB -0.313 29.961 30.300 -0.044 0.000 0.846 16 R HN 0.380 nan 8.270 nan 0.000 0.431 17 A N 0.084 122.938 122.820 0.057 0.000 1.930 17 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 17 A C 1.967 179.620 177.584 0.115 0.000 1.175 17 A CA 1.149 53.230 52.037 0.073 0.000 0.627 17 A CB -0.721 18.330 19.000 0.085 0.000 0.815 17 A HN 0.533 nan 8.150 nan 0.000 0.443 18 F N 0.669 120.648 119.950 0.049 0.000 2.102 18 F HA -0.162 4.364 4.527 -0.000 0.000 0.298 18 F C 1.900 177.711 175.800 0.019 0.000 1.105 18 F CA 1.848 59.896 58.000 0.079 0.000 1.239 18 F CB -0.308 38.836 39.000 0.239 0.000 0.991 18 F HN 0.145 nan 8.300 nan 0.000 0.474 19 L N -0.035 121.209 121.223 0.036 0.000 2.046 19 L HA -0.259 4.081 4.340 -0.000 0.000 0.208 19 L C 2.545 179.326 176.870 -0.148 0.000 1.077 19 L CA 1.599 56.358 54.840 -0.136 0.000 0.747 19 L CB -0.877 41.039 42.059 -0.238 0.000 0.896 19 L HN 0.248 nan 8.230 nan 0.000 0.432 20 Q N -0.477 119.267 119.800 -0.093 0.000 2.124 20 Q HA -0.268 4.072 4.340 -0.000 0.000 0.202 20 Q C 2.088 178.038 176.000 -0.084 0.000 0.977 20 Q CA 1.653 57.417 55.803 -0.065 0.000 0.850 20 Q CB -0.092 28.627 28.738 -0.032 0.000 0.901 20 Q HN 0.367 nan 8.270 nan 0.000 0.429 21 E N 0.827 120.956 120.200 -0.118 0.000 2.047 21 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 21 E C 1.832 178.320 176.600 -0.188 0.000 0.987 21 E CA 1.083 57.400 56.400 -0.138 0.000 0.799 21 E CB 0.142 29.756 29.700 -0.143 0.000 0.752 21 E HN 0.056 nan 8.360 nan 0.000 0.449 22 R N 0.369 120.682 120.500 -0.312 0.000 2.189 22 R HA -0.025 4.315 4.340 -0.000 0.000 0.223 22 R C 2.309 178.521 176.300 -0.147 0.000 1.092 22 R CA 1.183 57.104 56.100 -0.299 0.000 0.989 22 R CB -0.804 29.209 30.300 -0.477 0.000 0.876 22 R HN 0.546 nan 8.270 nan 0.000 0.457 23 I N -1.774 118.732 120.570 -0.106 0.000 3.793 23 I HA 0.163 4.333 4.170 -0.000 0.000 0.315 23 I C 0.031 176.129 176.117 -0.032 0.000 1.275 23 I CA -0.303 60.971 61.300 -0.043 0.000 1.214 23 I CB 0.057 38.054 38.000 -0.005 0.000 1.018 23 I HN -0.256 nan 8.210 nan 0.000 0.439 24 R N 2.439 122.911 120.500 -0.047 0.000 2.502 24 R HA 0.231 4.571 4.340 -0.000 0.000 0.292 24 R C 1.281 177.567 176.300 -0.023 0.000 0.998 24 R CA 0.972 57.053 56.100 -0.031 0.000 1.056 24 R CB 0.143 30.421 30.300 -0.037 0.000 0.939 24 R HN 0.586 nan 8.270 nan 0.000 0.411 25 G N 2.479 111.272 108.800 -0.011 0.000 2.184 25 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 25 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 25 G C 0.834 175.732 174.900 -0.003 0.000 0.975 25 G CA 0.552 45.648 45.100 -0.007 0.000 0.642 25 G HN 0.667 nan 8.290 nan 0.000 0.536 26 R N -0.783 119.715 120.500 -0.002 0.000 2.568 26 R HA 0.609 4.949 4.340 -0.000 0.000 0.254 26 R C 0.783 177.093 176.300 0.017 0.000 0.925 26 R CA 0.852 56.955 56.100 0.005 0.000 1.025 26 R CB 0.926 31.225 30.300 -0.001 0.000 1.428 26 R HN 0.829 nan 8.270 nan 0.000 0.573 27 A N -0.338 122.495 122.820 0.022 0.000 2.568 27 A HA 0.489 4.809 4.320 -0.000 0.000 0.291 27 A C -0.247 177.361 177.584 0.039 0.000 1.159 27 A CA -0.632 51.428 52.037 0.039 0.000 0.679 27 A CB 0.525 19.561 19.000 0.059 0.000 1.285 27 A HN 0.024 nan 8.150 nan 0.000 0.428 28 L N -0.675 120.582 121.223 0.055 0.000 2.269 28 L HA 0.397 4.737 4.340 -0.000 0.000 0.200 28 L C 0.905 177.812 176.870 0.062 0.000 1.069 28 L CA 0.926 55.797 54.840 0.052 0.000 0.804 28 L CB 0.251 42.343 42.059 0.055 0.000 0.987 28 L HN 0.851 nan 8.230 nan 0.000 0.468 29 E N 0.121 120.378 120.200 0.095 0.000 2.412 29 E HA 0.451 4.800 4.350 -0.000 0.000 0.279 29 E C -1.612 175.087 176.600 0.163 0.000 0.984 29 E CA -0.692 55.777 56.400 0.114 0.000 0.788 29 E CB 2.733 32.509 29.700 0.126 0.000 1.277 29 E HN -0.126 nan 8.360 nan 0.000 0.455 30 V N 0.296 120.297 119.914 0.144 0.000 2.628 30 V HA 0.856 4.976 4.120 -0.000 0.000 0.306 30 V C -0.929 175.304 176.094 0.231 0.000 1.045 30 V CA -0.302 62.106 62.300 0.180 0.000 0.905 30 V CB 1.092 32.911 31.823 -0.006 0.000 0.997 30 V HN 0.918 nan 8.190 nan 0.000 0.436 31 H N 0.196 119.386 119.070 0.199 0.000 2.990 31 H HA 0.638 5.194 4.556 -0.000 0.000 0.336 31 H C -0.674 174.761 175.328 0.178 0.000 1.306 31 H CA -0.280 55.847 56.048 0.132 0.000 1.118 31 H CB 1.462 31.265 29.762 0.070 0.000 1.856 31 H HN 0.633 nan 8.280 nan 0.000 0.538 32 D N 0.491 121.030 120.400 0.232 0.000 2.705 32 D HA -0.145 4.494 4.640 -0.000 0.000 0.240 32 D C -0.861 175.542 176.300 0.172 0.000 1.137 32 D CA 0.465 54.558 54.000 0.154 0.000 0.677 32 D CB -0.730 40.112 40.800 0.071 0.000 1.049 32 D HN 0.380 nan 8.370 nan 0.000 0.427 33 L N 0.876 122.187 121.223 0.147 0.000 2.418 33 L HA 0.144 4.484 4.340 -0.000 0.000 0.274 33 L C 1.055 177.991 176.870 0.110 0.000 1.135 33 L CA 0.901 55.826 54.840 0.142 0.000 0.870 33 L CB 0.514 42.604 42.059 0.051 0.000 1.154 33 L HN -0.089 nan 8.230 nan 0.000 0.462 34 K N 1.842 122.322 120.400 0.133 0.000 2.345 34 K HA 0.732 5.052 4.320 -0.000 0.000 0.255 34 K C -0.298 176.361 176.600 0.097 0.000 0.934 34 K CA -0.740 55.607 56.287 0.100 0.000 0.801 34 K CB 2.067 34.630 32.500 0.105 0.000 1.137 34 K HN 0.658 nan 8.250 nan 0.000 0.424 35 T N -0.346 114.251 114.554 0.072 0.000 2.916 35 T HA 0.602 4.952 4.350 -0.000 0.000 0.292 35 T C -0.651 174.101 174.700 0.086 0.000 1.055 35 T CA -1.028 61.117 62.100 0.075 0.000 1.009 35 T CB 2.049 70.932 68.868 0.026 0.000 1.118 35 T HN 0.523 nan 8.240 nan 0.000 0.497 36 R N 0.314 120.892 120.500 0.130 0.000 2.643 36 R HA 0.490 4.829 4.340 -0.000 0.000 0.269 36 R C -1.426 174.982 176.300 0.180 0.000 1.037 36 R CA -0.792 55.393 56.100 0.142 0.000 0.894 36 R CB 2.450 32.839 30.300 0.148 0.000 1.238 36 R HN 0.854 nan 8.270 nan 0.000 0.459 37 R N 1.474 122.052 120.500 0.130 0.000 2.460 37 R HA 0.633 4.973 4.340 -0.000 0.000 0.303 37 R C -1.395 174.995 176.300 0.150 0.000 0.968 37 R CA -0.216 55.955 56.100 0.118 0.000 0.889 37 R CB 1.830 32.165 30.300 0.057 0.000 1.123 37 R HN 0.612 nan 8.270 nan 0.000 0.455 38 A N 3.578 126.506 122.820 0.179 0.000 2.893 38 A HA 0.535 4.855 4.320 -0.000 0.000 0.333 38 A C 0.456 178.104 177.584 0.106 0.000 1.152 38 A CA 0.036 52.180 52.037 0.178 0.000 0.782 38 A CB 0.473 19.674 19.000 0.335 0.000 1.108 38 A HN 1.095 nan 8.150 nan 0.000 0.469 39 G N 2.986 111.825 108.800 0.064 0.000 2.591 39 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.298 39 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.298 39 G C -0.816 174.096 174.900 0.020 0.000 1.195 39 G CA 0.392 45.515 45.100 0.038 0.000 0.989 39 G HN 0.727 nan 8.290 nan 0.000 0.551 40 P HA 0.162 nan 4.420 nan 0.000 0.249 40 P C 0.585 177.859 177.300 -0.045 0.000 1.229 40 P CA 0.556 63.648 63.100 -0.013 0.000 0.788 40 P CB 0.165 31.858 31.700 -0.010 0.000 1.072 41 R N 0.385 120.851 120.500 -0.056 0.000 2.598 41 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 41 R C 0.256 176.420 176.300 -0.226 0.000 0.984 41 R CA -0.420 55.571 56.100 -0.181 0.000 0.999 41 R CB 1.308 31.489 30.300 -0.198 0.000 1.114 41 R HN 0.034 nan 8.270 nan 0.000 0.493 42 S N 0.804 116.248 115.700 -0.427 0.000 2.595 42 S HA 0.693 5.163 4.470 -0.000 0.000 0.281 42 S C -1.021 173.208 174.600 -0.619 0.000 1.117 42 S CA -0.941 57.067 58.200 -0.320 0.000 0.873 42 S CB 1.241 64.365 63.200 -0.128 0.000 1.108 42 S HN 0.385 nan 8.310 nan 0.000 0.477 43 F N 0.520 120.472 119.950 0.003 0.000 2.551 43 F HA 0.782 5.309 4.527 -0.000 0.000 0.316 43 F C -0.678 175.129 175.800 0.012 0.000 1.089 43 F CA -0.933 57.072 58.000 0.009 0.000 0.915 43 F CB 2.005 41.012 39.000 0.012 0.000 1.186 43 F HN 0.618 nan 8.300 nan 0.000 0.456 44 L N 2.265 123.605 121.223 0.194 0.000 2.408 44 L HA 0.606 4.946 4.340 -0.000 0.000 0.268 44 L C -1.179 175.804 176.870 0.188 0.000 0.986 44 L CA -0.317 54.620 54.840 0.162 0.000 0.820 44 L CB 2.060 44.194 42.059 0.125 0.000 1.303 44 L HN 0.733 nan 8.230 nan 0.000 0.411 45 E N 4.007 124.324 120.200 0.195 0.000 2.248 45 E HA 0.667 5.017 4.350 -0.000 0.000 0.267 45 E C -1.850 174.918 176.600 0.281 0.000 0.877 45 E CA -0.648 55.840 56.400 0.146 0.000 0.759 45 E CB 1.602 31.390 29.700 0.146 0.000 1.182 45 E HN 0.519 nan 8.360 nan 0.000 0.418 46 F N 0.087 120.068 119.950 0.052 0.000 2.686 46 F HA 0.484 5.011 4.527 -0.001 0.000 0.311 46 F C -1.172 174.661 175.800 0.054 0.000 1.128 46 F CA -1.062 56.988 58.000 0.084 0.000 0.946 46 F CB 1.164 40.181 39.000 0.030 0.000 1.336 46 F HN 0.321 nan 8.300 nan 0.000 0.457 47 H N 1.734 120.801 119.070 -0.004 0.000 2.489 47 H HA 0.526 5.082 4.556 -0.000 0.000 0.322 47 H C -1.313 174.020 175.328 0.008 0.000 1.091 47 H CA -0.715 55.226 56.048 -0.178 0.000 1.291 47 H CB 2.397 31.788 29.762 -0.619 0.000 1.436 47 H HN 0.568 nan 8.280 nan 0.000 0.480 48 L N 4.760 126.032 121.223 0.081 0.000 2.294 48 L HA 0.239 4.579 4.340 -0.000 0.000 0.283 48 L C -1.017 175.939 176.870 0.144 0.000 1.015 48 L CA -0.608 54.337 54.840 0.174 0.000 0.831 48 L CB 1.048 43.171 42.059 0.107 0.000 1.217 48 L HN 0.288 nan 8.230 nan 0.000 0.420 49 V N 6.116 126.140 119.914 0.184 0.000 2.406 49 V HA 0.523 4.643 4.120 -0.000 0.000 0.272 49 V C 0.127 176.287 176.094 0.110 0.000 1.043 49 V CA -0.414 61.983 62.300 0.162 0.000 0.915 49 V CB 1.298 33.237 31.823 0.195 0.000 0.988 49 V HN 0.636 nan 8.190 nan 0.000 0.466 50 V N 2.725 122.690 119.914 0.085 0.000 2.919 50 V HA 0.648 4.768 4.120 -0.000 0.000 0.316 50 V C 0.239 176.365 176.094 0.052 0.000 1.077 50 V CA -1.384 60.953 62.300 0.062 0.000 0.977 50 V CB 1.540 33.393 31.823 0.051 0.000 1.039 50 V HN 0.778 nan 8.190 nan 0.000 0.441 51 R N 1.559 122.083 120.500 0.041 0.000 2.638 51 R HA 0.098 4.438 4.340 -0.000 0.000 0.268 51 R C 1.625 177.945 176.300 0.032 0.000 1.006 51 R CA 0.726 56.846 56.100 0.033 0.000 1.088 51 R CB 0.380 30.695 30.300 0.026 0.000 0.950 51 R HN 1.110 nan 8.270 nan 0.000 0.419 52 G N 2.131 110.948 108.800 0.029 0.000 2.450 52 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.220 52 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.220 52 G C 0.784 175.697 174.900 0.023 0.000 1.130 52 G CA 1.043 46.159 45.100 0.027 0.000 0.760 52 G HN 0.783 nan 8.290 nan 0.000 0.557 53 D N 0.104 120.516 120.400 0.020 0.000 2.349 53 D HA 0.021 4.661 4.640 -0.000 0.000 0.224 53 D C 0.700 177.011 176.300 0.019 0.000 1.029 53 D CA 0.099 54.109 54.000 0.017 0.000 0.879 53 D CB -0.923 39.886 40.800 0.015 0.000 0.906 53 D HN 0.049 nan 8.370 nan 0.000 0.528 54 T N 2.985 117.553 114.554 0.022 0.000 2.829 54 T HA 0.171 4.521 4.350 -0.000 0.000 0.293 54 T C -2.235 172.479 174.700 0.023 0.000 0.970 54 T CA -0.768 61.346 62.100 0.023 0.000 1.168 54 T CB 0.715 69.600 68.868 0.028 0.000 0.911 54 T HN 0.087 nan 8.240 nan 0.000 0.535 55 P HA 0.066 nan 4.420 nan 0.000 0.266 55 P C 1.063 178.381 177.300 0.030 0.000 1.195 55 P CA -0.250 62.863 63.100 0.023 0.000 0.768 55 P CB 0.482 32.195 31.700 0.022 0.000 0.838 56 V N 2.223 122.153 119.914 0.026 0.000 2.392 56 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 56 V C 2.295 178.423 176.094 0.057 0.000 1.059 56 V CA 2.206 64.525 62.300 0.032 0.000 1.051 56 V CB -0.894 30.937 31.823 0.014 0.000 0.658 56 V HN 0.627 nan 8.190 nan 0.000 0.455 57 E N 0.601 120.832 120.200 0.051 0.000 2.085 57 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 57 E C 2.074 178.731 176.600 0.094 0.000 0.994 57 E CA 1.822 58.272 56.400 0.083 0.000 0.801 57 E CB -0.276 29.458 29.700 0.056 0.000 0.743 57 E HN 0.654 nan 8.360 nan 0.000 0.453 58 E N 0.031 120.264 120.200 0.056 0.000 2.072 58 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 58 E C 1.862 178.485 176.600 0.037 0.000 0.985 58 E CA 1.587 58.010 56.400 0.038 0.000 0.801 58 E CB -0.663 29.053 29.700 0.027 0.000 0.750 58 E HN 0.256 nan 8.360 nan 0.000 0.452 59 A N 0.021 122.870 122.820 0.048 0.000 1.908 59 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 59 A C 2.226 179.841 177.584 0.052 0.000 1.181 59 A CA 2.076 54.139 52.037 0.044 0.000 0.627 59 A CB -1.148 17.878 19.000 0.044 0.000 0.818 59 A HN 0.587 nan 8.150 nan 0.000 0.445 60 H N -0.340 118.723 119.070 -0.010 0.000 2.321 60 H HA -0.041 4.515 4.556 -0.000 0.000 0.300 60 H C 2.206 177.528 175.328 -0.009 0.000 1.087 60 H CA 2.074 58.113 56.048 -0.016 0.000 1.319 60 H CB -0.162 29.592 29.762 -0.014 0.000 1.379 60 H HN 0.423 nan 8.280 nan 0.000 0.501 61 R N -0.561 119.844 120.500 -0.159 0.000 2.081 61 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 61 R C 2.309 178.530 176.300 -0.132 0.000 1.131 61 R CA 1.297 57.285 56.100 -0.186 0.000 0.960 61 R CB -0.425 29.842 30.300 -0.055 0.000 0.856 61 R HN 0.319 nan 8.270 nan 0.000 0.436 62 L N 0.582 121.765 121.223 -0.066 0.000 2.046 62 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 62 L C 2.101 178.951 176.870 -0.034 0.000 1.077 62 L CA 1.630 56.451 54.840 -0.031 0.000 0.747 62 L CB -0.519 41.540 42.059 -0.000 0.000 0.896 62 L HN 0.174 nan 8.230 nan 0.000 0.432 63 C N -0.158 119.103 119.300 -0.065 0.000 2.432 63 C HA -0.144 4.316 4.460 -0.000 0.000 0.277 63 C C 2.382 177.326 174.990 -0.077 0.000 1.249 63 C CA 0.867 59.846 59.018 -0.066 0.000 1.725 63 C CB -1.058 26.626 27.740 -0.092 0.000 2.028 63 C HN 0.585 nan 8.230 nan 0.000 0.477 64 D N 0.365 120.667 120.400 -0.162 0.000 2.123 64 D HA -0.135 4.504 4.640 -0.000 0.000 0.196 64 D C 2.071 178.340 176.300 -0.052 0.000 0.992 64 D CA 1.519 55.438 54.000 -0.135 0.000 0.833 64 D CB -0.511 40.151 40.800 -0.229 0.000 0.954 64 D HN 0.555 nan 8.370 nan 0.000 0.455 65 E N 0.693 120.867 120.200 -0.043 0.000 2.072 65 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 65 E C 2.198 178.830 176.600 0.053 0.000 0.985 65 E CA 0.768 57.169 56.400 0.002 0.000 0.801 65 E CB -0.444 29.252 29.700 -0.007 0.000 0.750 65 E HN 0.250 nan 8.360 nan 0.000 0.452 66 L N 0.251 121.517 121.223 0.071 0.000 2.083 66 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 66 L C 2.482 179.464 176.870 0.186 0.000 1.083 66 L CA 1.647 56.579 54.840 0.154 0.000 0.752 66 L CB -0.450 41.732 42.059 0.204 0.000 0.899 66 L HN 0.206 nan 8.230 nan 0.000 0.433 67 E N -0.216 120.053 120.200 0.115 0.000 2.051 67 E HA -0.259 4.091 4.350 -0.000 0.000 0.192 67 E C 2.300 178.956 176.600 0.093 0.000 0.991 67 E CA 1.076 57.534 56.400 0.097 0.000 0.799 67 E CB -0.134 29.588 29.700 0.036 0.000 0.748 67 E HN 0.287 nan 8.360 nan 0.000 0.449 68 R N 0.669 121.212 120.500 0.071 0.000 2.083 68 R HA -0.157 4.182 4.340 -0.000 0.000 0.237 68 R C 2.262 178.622 176.300 0.099 0.000 1.137 68 R CA 1.431 57.568 56.100 0.062 0.000 0.951 68 R CB -0.262 30.063 30.300 0.042 0.000 0.851 68 R HN 0.178 nan 8.270 nan 0.000 0.434 69 A N 1.096 124.013 122.820 0.161 0.000 1.902 69 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 69 A C 2.259 180.009 177.584 0.277 0.000 1.181 69 A CA 1.180 53.383 52.037 0.277 0.000 0.623 69 A CB -0.509 18.716 19.000 0.375 0.000 0.818 69 A HN 0.351 nan 8.150 nan 0.000 0.443 70 L N -0.857 120.538 121.223 0.288 0.000 2.056 70 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 70 L C 3.077 180.015 176.870 0.113 0.000 1.078 70 L CA 1.029 55.996 54.840 0.210 0.000 0.749 70 L CB -0.447 41.746 42.059 0.224 0.000 0.901 70 L HN 0.433 nan 8.230 nan 0.000 0.433 71 A N -0.985 121.880 122.820 0.074 0.000 1.972 71 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 71 A C 2.273 179.848 177.584 -0.016 0.000 1.169 71 A CA 1.550 53.601 52.037 0.024 0.000 0.635 71 A CB -0.426 18.583 19.000 0.015 0.000 0.810 71 A HN 0.422 nan 8.150 nan 0.000 0.446 72 Q N -0.329 119.455 119.800 -0.026 0.000 2.096 72 Q HA 0.019 4.359 4.340 -0.000 0.000 0.197 72 Q C 2.108 177.999 176.000 -0.182 0.000 0.964 72 Q CA 1.587 57.349 55.803 -0.069 0.000 0.838 72 Q CB -0.321 28.402 28.738 -0.025 0.000 0.906 72 Q HN 0.537 nan 8.270 nan 0.000 0.444 73 A N -0.664 121.961 122.820 -0.325 0.000 2.016 73 A HA 0.066 4.385 4.320 -0.000 0.000 0.217 73 A C 0.148 177.126 177.584 -1.012 0.000 1.162 73 A CA 0.364 51.953 52.037 -0.747 0.000 0.662 73 A CB 0.045 18.254 19.000 -1.318 0.000 0.812 73 A HN 0.254 nan 8.150 nan 0.000 0.450 74 F N -0.117 119.677 119.950 -0.260 0.000 2.686 74 F HA 0.361 4.887 4.527 -0.000 0.000 0.365 74 F C -2.750 172.964 175.800 -0.142 0.000 1.196 74 F CA -2.832 55.052 58.000 -0.194 0.000 1.198 74 F CB 1.023 39.902 39.000 -0.203 0.000 1.454 74 F HN -0.108 nan 8.300 nan 0.000 0.539 75 P HA 0.110 nan 4.420 nan 0.000 0.260 75 P C 0.965 178.247 177.300 -0.030 0.000 1.172 75 P CA 1.309 64.387 63.100 -0.037 0.000 0.760 75 P CB 0.625 32.295 31.700 -0.050 0.000 0.773 76 G N 1.830 110.598 108.800 -0.054 0.000 2.176 76 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 76 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 76 G C -0.176 174.627 174.900 -0.162 0.000 0.979 76 G CA -0.196 44.845 45.100 -0.098 0.000 0.641 76 G HN 0.587 nan 8.290 nan 0.000 0.530 77 L N 1.316 122.477 121.223 -0.103 0.000 2.290 77 L HA 0.688 5.028 4.340 -0.000 0.000 0.284 77 L C 0.195 176.990 176.870 -0.125 0.000 1.078 77 L CA -0.134 54.626 54.840 -0.133 0.000 0.815 77 L CB 1.049 43.083 42.059 -0.043 0.000 1.162 77 L HN 0.304 nan 8.230 nan 0.000 0.435 78 Q N 4.057 123.737 119.800 -0.200 0.000 2.331 78 Q HA 0.758 5.098 4.340 -0.000 0.000 0.267 78 Q C -1.008 175.013 176.000 0.036 0.000 1.006 78 Q CA -0.773 54.983 55.803 -0.078 0.000 0.818 78 Q CB 2.020 30.702 28.738 -0.092 0.000 1.276 78 Q HN 0.835 nan 8.270 nan 0.000 0.450 79 A N 1.983 124.842 122.820 0.066 0.000 2.340 79 A HA 0.787 5.106 4.320 -0.000 0.000 0.331 79 A C -0.586 176.998 177.584 0.001 0.000 1.140 79 A CA -0.459 51.633 52.037 0.091 0.000 0.801 79 A CB 1.402 20.512 19.000 0.183 0.000 1.234 79 A HN 0.586 nan 8.150 nan 0.000 0.469 80 T N 2.231 116.738 114.554 -0.078 0.000 2.824 80 T HA 0.603 4.953 4.350 -0.000 0.000 0.282 80 T C -0.528 173.851 174.700 -0.535 0.000 0.993 80 T CA 0.033 61.990 62.100 -0.240 0.000 0.967 80 T CB 0.584 69.347 68.868 -0.176 0.000 0.960 80 T HN 0.446 nan 8.240 nan 0.000 0.441 81 I N 3.281 123.450 120.570 -0.668 0.000 2.465 81 I HA 0.335 4.504 4.170 -0.000 0.000 0.291 81 I C -0.367 175.254 176.117 -0.827 0.000 1.014 81 I CA -1.006 59.757 61.300 -0.895 0.000 1.093 81 I CB 1.607 39.159 38.000 -0.746 0.000 1.267 81 I HN 0.544 nan 8.210 nan 0.000 0.431 82 H N 5.752 124.493 119.070 -0.550 0.000 2.597 82 H HA 0.339 4.895 4.556 -0.000 0.000 0.303 82 H C -0.445 174.673 175.328 -0.351 0.000 1.057 82 H CA -0.549 55.205 56.048 -0.491 0.000 1.261 82 H CB 1.742 30.985 29.762 -0.866 0.000 1.397 82 H HN 0.211 nan 8.280 nan 0.000 0.461 83 V N 4.719 124.571 119.914 -0.104 0.000 2.583 83 V HA 0.115 4.235 4.120 -0.000 0.000 0.287 83 V C 0.440 176.551 176.094 0.028 0.000 1.051 83 V CA -0.104 62.178 62.300 -0.030 0.000 1.010 83 V CB 1.026 32.842 31.823 -0.013 0.000 0.988 83 V HN 0.838 nan 8.190 nan 0.000 0.478 84 E N 5.839 126.083 120.200 0.074 0.000 2.343 84 E HA 0.562 4.912 4.350 -0.000 0.000 0.278 84 E C -3.103 173.555 176.600 0.096 0.000 0.910 84 E CA -2.231 54.231 56.400 0.104 0.000 0.757 84 E CB 2.666 32.474 29.700 0.181 0.000 1.218 84 E HN 0.390 nan 8.360 nan 0.000 0.435 85 P HA 0.043 nan 4.420 nan 0.000 0.278 85 P C -0.432 176.910 177.300 0.069 0.000 1.238 85 P CA -0.226 62.911 63.100 0.063 0.000 0.794 85 P CB 0.881 32.608 31.700 0.046 0.000 0.955 86 E N 1.163 121.399 120.200 0.060 0.000 2.502 86 E HA 0.247 4.597 4.350 -0.000 0.000 0.261 86 E C 0.735 177.359 176.600 0.039 0.000 0.974 86 E CA 0.708 57.139 56.400 0.053 0.000 0.936 86 E CB -0.224 29.500 29.700 0.041 0.000 0.926 86 E HN 0.761 nan 8.360 nan 0.000 0.459 87 G N 0.000 108.819 108.800 0.032 0.000 5.446 87 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 87 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 87 G CA 0.000 45.112 45.100 0.020 0.000 0.502 87 G HN 0.000 nan 8.290 nan 0.000 0.925