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 2ywq_1_C DATA FIRST_RESID 2 DATA SEQUENCE NIYKLIGRNL EITDAIRDYV EKKLARLDRY QDGELXAKVV LSLAGXXXXX DATA SEQUENCE KKARAEIQVD LPGGLVRVEE EDADLYAAID RAVDRLETQV KRFR 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.556 175.510 0.077 0.000 1.280 2 N CA 0.000 53.085 53.050 0.059 0.000 0.885 2 N CB 0.000 38.535 38.487 0.080 0.000 1.341 3 I N 4.918 125.499 120.570 0.019 0.000 2.293 3 I HA 0.056 4.226 4.170 0.001 0.000 0.299 3 I C 1.194 177.294 176.117 -0.029 0.000 1.153 3 I CA -0.540 60.727 61.300 -0.055 0.000 1.302 3 I CB -0.031 37.927 38.000 -0.070 0.000 1.460 3 I HN 0.535 nan 8.210 nan 0.000 0.552 4 Y N 4.515 124.809 120.300 -0.009 0.000 2.509 4 Y HA 0.160 4.711 4.550 0.000 0.000 0.293 4 Y C 0.698 176.596 175.900 -0.004 0.000 1.133 4 Y CA 0.005 58.101 58.100 -0.007 0.000 1.283 4 Y CB -0.120 38.335 38.460 -0.008 0.000 1.001 4 Y HN 0.375 nan 8.280 nan 0.000 0.555 5 K N 0.751 120.951 120.400 -0.333 0.000 2.587 5 K HA 0.440 4.760 4.320 0.001 0.000 0.256 5 K C -2.509 173.970 176.600 -0.201 0.000 0.974 5 K CA -0.835 55.339 56.287 -0.189 0.000 0.855 5 K CB 1.338 33.772 32.500 -0.111 0.000 1.292 5 K HN 0.183 nan 8.250 nan 0.000 0.444 6 L N 6.970 128.134 121.223 -0.098 0.000 2.376 6 L HA 0.675 5.015 4.340 0.001 0.000 0.275 6 L C -1.307 175.541 176.870 -0.037 0.000 0.987 6 L CA -0.411 54.385 54.840 -0.073 0.000 0.828 6 L CB 1.333 43.360 42.059 -0.053 0.000 1.249 6 L HN 0.660 nan 8.230 nan 0.000 0.409 7 I N 1.026 121.577 120.570 -0.031 0.000 2.969 7 I HA 1.019 5.190 4.170 0.001 0.000 0.307 7 I C -0.359 175.754 176.117 -0.006 0.000 1.149 7 I CA -0.801 60.491 61.300 -0.013 0.000 1.008 7 I CB 2.423 40.417 38.000 -0.009 0.000 1.232 7 I HN 0.706 nan 8.210 nan 0.000 0.435 8 G N 2.600 111.401 108.800 0.001 0.000 2.482 8 G HA2 0.708 4.669 3.960 0.001 0.000 0.317 8 G HA3 0.708 4.669 3.960 0.001 0.000 0.317 8 G C -1.270 173.632 174.900 0.004 0.000 1.241 8 G CA -0.985 44.118 45.100 0.005 0.000 0.967 8 G HN 0.675 nan 8.290 nan 0.000 0.482 9 R N 1.842 122.344 120.500 0.004 0.000 2.360 9 R HA 0.318 4.658 4.340 0.001 0.000 0.318 9 R C -0.247 176.054 176.300 0.001 0.000 0.950 9 R CA -0.805 55.297 56.100 0.003 0.000 0.837 9 R CB 1.104 31.406 30.300 0.003 0.000 1.165 9 R HN 0.647 nan 8.270 nan 0.000 0.458 10 N N 1.025 119.725 118.700 0.000 0.000 2.741 10 N HA -0.217 4.523 4.740 0.001 0.000 0.250 10 N C -0.989 174.519 175.510 -0.003 0.000 1.115 10 N CA 1.018 54.067 53.050 -0.002 0.000 0.724 10 N CB -0.865 37.621 38.487 -0.002 0.000 1.090 10 N HN 0.355 nan 8.380 nan 0.000 0.558 11 L N -0.349 120.874 121.223 -0.000 0.000 2.545 11 L HA 0.442 4.782 4.340 0.001 0.000 0.258 11 L C -0.782 176.091 176.870 0.004 0.000 0.942 11 L CA -0.663 54.178 54.840 0.000 0.000 0.855 11 L CB 1.981 44.043 42.059 0.004 0.000 1.374 11 L HN 0.120 nan 8.230 nan 0.000 0.411 12 E N 4.293 124.496 120.200 0.004 0.000 2.175 12 E HA 0.388 4.738 4.350 0.001 0.000 0.278 12 E C -0.873 175.735 176.600 0.014 0.000 0.969 12 E CA -0.822 55.583 56.400 0.007 0.000 0.796 12 E CB 1.068 30.771 29.700 0.005 0.000 1.104 12 E HN 0.609 nan 8.360 nan 0.000 0.395 13 I N 5.769 126.348 120.570 0.016 0.000 2.293 13 I HA 0.019 4.189 4.170 0.001 0.000 0.299 13 I C 0.936 177.068 176.117 0.024 0.000 1.153 13 I CA 0.135 61.448 61.300 0.022 0.000 1.302 13 I CB -0.788 37.222 38.000 0.016 0.000 1.460 13 I HN 0.554 nan 8.210 nan 0.000 0.552 14 T N 0.825 115.398 114.554 0.032 0.000 2.788 14 T HA 0.211 4.562 4.350 0.001 0.000 0.280 14 T C 1.002 175.726 174.700 0.040 0.000 0.984 14 T CA -0.583 61.536 62.100 0.032 0.000 0.972 14 T CB 1.505 70.392 68.868 0.031 0.000 1.039 14 T HN 0.387 nan 8.240 nan 0.000 0.530 15 D N 0.340 120.762 120.400 0.036 0.000 2.178 15 D HA 0.004 4.645 4.640 0.001 0.000 0.201 15 D C 2.275 178.609 176.300 0.056 0.000 0.980 15 D CA 1.448 55.471 54.000 0.038 0.000 0.842 15 D CB -0.722 40.096 40.800 0.030 0.000 0.948 15 D HN 0.705 nan 8.370 nan 0.000 0.472 16 A N 0.755 123.618 122.820 0.072 0.000 1.858 16 A HA -0.144 4.177 4.320 0.001 0.000 0.216 16 A C 2.359 180.034 177.584 0.150 0.000 1.190 16 A CA 0.950 53.054 52.037 0.112 0.000 0.617 16 A CB -0.764 18.305 19.000 0.115 0.000 0.827 16 A HN 0.178 nan 8.150 nan 0.000 0.443 17 I N -0.934 119.723 120.570 0.144 0.000 2.163 17 I HA -0.271 3.900 4.170 0.001 0.000 0.243 17 I C 2.721 178.889 176.117 0.085 0.000 1.085 17 I CA 1.806 63.190 61.300 0.140 0.000 1.347 17 I CB -0.307 37.767 38.000 0.124 0.000 1.044 17 I HN 0.377 nan 8.210 nan 0.000 0.408 18 R N 0.760 121.296 120.500 0.060 0.000 2.127 18 R HA -0.248 4.092 4.340 0.001 0.000 0.238 18 R C 1.844 178.159 176.300 0.025 0.000 1.134 18 R CA 2.181 58.300 56.100 0.032 0.000 0.975 18 R CB -0.210 30.104 30.300 0.023 0.000 0.865 18 R HN 0.306 nan 8.270 nan 0.000 0.447 19 D N -0.999 119.426 120.400 0.042 0.000 2.162 19 D HA -0.159 4.482 4.640 0.001 0.000 0.203 19 D C 1.579 177.878 176.300 -0.002 0.000 0.967 19 D CA 0.746 54.759 54.000 0.021 0.000 0.840 19 D CB -0.066 40.756 40.800 0.036 0.000 0.972 19 D HN 0.285 nan 8.370 nan 0.000 0.482 20 Y N 0.196 120.426 120.300 -0.117 0.000 2.181 20 Y HA -0.159 4.392 4.550 0.001 0.000 0.288 20 Y C 2.090 177.870 175.900 -0.200 0.000 1.146 20 Y CA 1.246 59.212 58.100 -0.223 0.000 1.164 20 Y CB -0.179 37.985 38.460 -0.494 0.000 0.982 20 Y HN -0.122 nan 8.280 nan 0.000 0.515 21 V N 0.274 120.184 119.914 -0.006 0.000 2.343 21 V HA -0.284 3.836 4.120 0.001 0.000 0.247 21 V C 2.078 178.119 176.094 -0.089 0.000 1.051 21 V CA 2.244 64.519 62.300 -0.042 0.000 1.036 21 V CB -0.595 31.221 31.823 -0.012 0.000 0.654 21 V HN 0.402 nan 8.190 nan 0.000 0.451 22 E N -0.080 120.075 120.200 -0.075 0.000 2.051 22 E HA -0.200 4.151 4.350 0.001 0.000 0.192 22 E C 2.361 178.899 176.600 -0.103 0.000 0.991 22 E CA 1.079 57.435 56.400 -0.073 0.000 0.799 22 E CB -0.121 29.549 29.700 -0.050 0.000 0.748 22 E HN 0.442 nan 8.360 nan 0.000 0.449 23 K N 0.783 121.096 120.400 -0.146 0.000 2.097 23 K HA -0.093 4.228 4.320 0.001 0.000 0.205 23 K C 1.964 178.445 176.600 -0.198 0.000 1.050 23 K CA 0.792 56.978 56.287 -0.169 0.000 0.938 23 K CB -0.080 32.295 32.500 -0.208 0.000 0.718 23 K HN -0.024 nan 8.250 nan 0.000 0.442 24 K N 1.067 121.305 120.400 -0.270 0.000 2.057 24 K HA -0.000 4.320 4.320 0.001 0.000 0.206 24 K C 2.288 178.816 176.600 -0.120 0.000 1.050 24 K CA 0.836 56.983 56.287 -0.234 0.000 0.935 24 K CB -0.372 31.957 32.500 -0.284 0.000 0.715 24 K HN 0.148 nan 8.250 nan 0.000 0.439 25 L N 0.490 121.654 121.223 -0.097 0.000 2.217 25 L HA -0.055 4.286 4.340 0.001 0.000 0.211 25 L C 2.339 179.185 176.870 -0.041 0.000 1.107 25 L CA 0.652 55.459 54.840 -0.055 0.000 0.783 25 L CB -0.429 41.599 42.059 -0.052 0.000 0.919 25 L HN 0.064 nan 8.230 nan 0.000 0.442 26 A N 0.258 123.043 122.820 -0.058 0.000 2.024 26 A HA -0.200 4.121 4.320 0.001 0.000 0.220 26 A C 2.246 179.801 177.584 -0.048 0.000 1.164 26 A CA 1.156 53.162 52.037 -0.051 0.000 0.643 26 A CB -0.441 18.521 19.000 -0.062 0.000 0.806 26 A HN 0.354 nan 8.150 nan 0.000 0.451 27 R N -0.301 120.171 120.500 -0.047 0.000 2.211 27 R HA -0.097 4.243 4.340 0.001 0.000 0.240 27 R C 1.386 177.687 176.300 0.002 0.000 1.144 27 R CA 1.235 57.311 56.100 -0.039 0.000 0.992 27 R CB -0.570 29.723 30.300 -0.012 0.000 0.869 27 R HN 0.556 nan 8.270 nan 0.000 0.462 28 L N 0.264 121.526 121.223 0.065 0.000 2.492 28 L HA -0.010 4.331 4.340 0.001 0.000 0.223 28 L C 1.357 178.311 176.870 0.140 0.000 1.132 28 L CA 0.392 55.353 54.840 0.203 0.000 0.850 28 L CB -0.206 41.936 42.059 0.138 0.000 0.966 28 L HN 0.017 nan 8.230 nan 0.000 0.454 29 D N 1.321 121.722 120.400 0.002 0.000 2.269 29 D HA -0.107 4.533 4.640 0.001 0.000 0.208 29 D C 1.721 177.974 176.300 -0.078 0.000 0.963 29 D CA 0.655 54.643 54.000 -0.020 0.000 0.864 29 D CB 0.117 40.897 40.800 -0.034 0.000 0.936 29 D HN 0.452 nan 8.370 nan 0.000 0.505 30 R N -0.047 120.313 120.500 -0.234 0.000 2.541 30 R HA 0.003 4.343 4.340 0.001 0.000 0.245 30 R C 0.105 176.147 176.300 -0.430 0.000 1.154 30 R CA 0.151 56.050 56.100 -0.335 0.000 1.179 30 R CB -0.443 29.605 30.300 -0.419 0.000 1.189 30 R HN 0.163 nan 8.270 nan 0.000 0.526 31 Y N 0.703 121.003 120.300 -0.001 0.000 2.527 31 Y HA 0.207 4.757 4.550 0.001 0.000 0.247 31 Y C 0.212 176.121 175.900 0.015 0.000 1.138 31 Y CA -0.556 57.550 58.100 0.010 0.000 1.228 31 Y CB 0.711 39.179 38.460 0.014 0.000 1.252 31 Y HN 0.241 nan 8.280 nan 0.000 0.531 32 Q N -1.115 118.756 119.800 0.118 0.000 2.791 32 Q HA 0.122 4.462 4.340 0.001 0.000 0.280 32 Q C -0.992 175.033 176.000 0.041 0.000 0.928 32 Q CA -0.286 55.565 55.803 0.081 0.000 0.819 32 Q CB 0.721 29.514 28.738 0.091 0.000 1.552 32 Q HN 0.186 nan 8.270 nan 0.000 0.410 33 D N 1.234 121.653 120.400 0.031 0.000 2.183 33 D HA 0.005 4.646 4.640 0.001 0.000 0.203 33 D C 0.958 177.267 176.300 0.015 0.000 0.969 33 D CA 1.384 55.394 54.000 0.017 0.000 0.842 33 D CB -0.120 40.689 40.800 0.015 0.000 0.957 33 D HN 0.704 nan 8.370 nan 0.000 0.484 34 G N 1.176 109.989 108.800 0.021 0.000 2.414 34 G HA2 -0.053 3.908 3.960 0.001 0.000 0.236 34 G HA3 -0.053 3.908 3.960 0.001 0.000 0.236 34 G C 0.187 175.093 174.900 0.010 0.000 1.293 34 G CA -0.226 44.883 45.100 0.015 0.000 0.869 34 G HN -0.076 nan 8.290 nan 0.000 0.556 35 E N 0.372 120.575 120.200 0.005 0.000 2.373 35 E HA 0.236 4.587 4.350 0.001 0.000 0.267 35 E C 0.225 176.825 176.600 0.001 0.000 1.032 35 E CA 0.063 56.465 56.400 0.003 0.000 0.889 35 E CB 0.796 30.497 29.700 0.002 0.000 0.984 35 E HN 0.266 nan 8.360 nan 0.000 0.425 39 K N 1.277 121.382 120.400 -0.491 0.000 2.426 39 K HA 0.706 5.027 4.320 0.001 0.000 0.254 39 K C -1.787 174.665 176.600 -0.247 0.000 0.936 39 K CA -0.465 55.480 56.287 -0.569 0.000 0.801 39 K CB 1.924 34.148 32.500 -0.460 0.000 1.139 39 K HN 0.632 nan 8.250 nan 0.000 0.424 40 V N 4.126 123.923 119.914 -0.196 0.000 2.487 40 V HA 0.409 4.530 4.120 0.001 0.000 0.298 40 V C -0.780 175.271 176.094 -0.071 0.000 1.028 40 V CA -0.931 61.307 62.300 -0.103 0.000 0.860 40 V CB 1.783 33.558 31.823 -0.080 0.000 0.991 40 V HN 0.540 nan 8.190 nan 0.000 0.427 41 V N 6.469 126.358 119.914 -0.042 0.000 2.378 41 V HA 0.511 4.631 4.120 0.001 0.000 0.288 41 V C -0.326 175.763 176.094 -0.008 0.000 1.016 41 V CA -0.368 61.918 62.300 -0.023 0.000 0.840 41 V CB 1.609 33.422 31.823 -0.016 0.000 0.994 41 V HN 0.650 nan 8.190 nan 0.000 0.431 42 L N 4.109 125.331 121.223 -0.001 0.000 2.334 42 L HA 0.800 5.140 4.340 0.001 0.000 0.276 42 L C 0.048 176.923 176.870 0.010 0.000 1.014 42 L CA -0.038 54.809 54.840 0.011 0.000 0.815 42 L CB 2.085 44.158 42.059 0.022 0.000 1.268 42 L HN 0.631 nan 8.230 nan 0.000 0.428 43 S N 2.750 118.456 115.700 0.011 0.000 2.607 43 S HA 0.700 5.171 4.470 0.001 0.000 0.273 43 S C -1.501 173.102 174.600 0.005 0.000 1.148 43 S CA -0.658 57.546 58.200 0.007 0.000 0.833 43 S CB 2.321 65.523 63.200 0.005 0.000 1.130 43 S HN 0.219 nan 8.310 nan 0.000 0.470 44 L N 1.729 122.952 121.223 0.000 0.000 2.385 44 L HA 0.841 5.182 4.340 0.001 0.000 0.273 44 L C 0.002 176.870 176.870 -0.004 0.000 0.990 44 L CA -0.374 54.464 54.840 -0.004 0.000 0.821 44 L CB 1.185 43.239 42.059 -0.009 0.000 1.279 44 L HN 0.922 nan 8.230 nan 0.000 0.412 45 A N 1.935 124.752 122.820 -0.004 0.000 2.350 45 A HA 0.923 5.243 4.320 0.001 0.000 0.318 45 A C 0.197 177.778 177.584 -0.005 0.000 1.132 45 A CA -0.083 51.952 52.037 -0.003 0.000 0.811 45 A CB 1.504 20.504 19.000 -0.001 0.000 1.313 45 A HN 0.740 nan 8.150 nan 0.000 0.454 53 K N 1.322 121.717 120.400 -0.010 0.000 2.208 53 K HA 0.821 5.141 4.320 0.001 0.000 0.247 53 K C -1.654 174.943 176.600 -0.005 0.000 0.953 53 K CA -0.471 55.813 56.287 -0.006 0.000 0.837 53 K CB 2.155 34.653 32.500 -0.002 0.000 1.131 53 K HN 0.599 nan 8.250 nan 0.000 0.431 54 A N 2.702 125.521 122.820 -0.000 0.000 2.386 54 A HA 0.760 5.080 4.320 0.001 0.000 0.311 54 A C -1.290 176.301 177.584 0.012 0.000 1.068 54 A CA -0.706 51.334 52.037 0.005 0.000 0.743 54 A CB 1.190 20.193 19.000 0.006 0.000 1.258 54 A HN 0.678 nan 8.150 nan 0.000 0.429 55 R N 1.276 121.784 120.500 0.014 0.000 2.686 55 R HA 0.733 5.073 4.340 0.001 0.000 0.283 55 R C -1.241 175.070 176.300 0.019 0.000 0.978 55 R CA -0.388 55.722 56.100 0.016 0.000 0.897 55 R CB 2.002 32.308 30.300 0.011 0.000 1.192 55 R HN 1.063 nan 8.270 nan 0.000 0.457 56 A N 3.867 126.699 122.820 0.020 0.000 2.340 56 A HA 0.379 4.699 4.320 0.001 0.000 0.297 56 A C -1.158 176.431 177.584 0.010 0.000 1.195 56 A CA -0.703 51.344 52.037 0.018 0.000 0.769 56 A CB 1.093 20.110 19.000 0.029 0.000 1.163 56 A HN 0.801 nan 8.150 nan 0.000 0.472 57 E N 2.387 122.588 120.200 0.001 0.000 2.113 57 E HA 0.541 4.892 4.350 0.001 0.000 0.273 57 E C -1.148 175.442 176.600 -0.016 0.000 0.924 57 E CA -0.173 56.225 56.400 -0.003 0.000 0.764 57 E CB 1.763 31.461 29.700 -0.003 0.000 1.104 57 E HN 0.626 nan 8.360 nan 0.000 0.406 58 I N 2.451 123.011 120.570 -0.016 0.000 2.498 58 I HA 0.229 4.399 4.170 0.001 0.000 0.290 58 I C -0.495 175.606 176.117 -0.027 0.000 1.032 58 I CA -0.701 60.580 61.300 -0.031 0.000 1.073 58 I CB 2.023 40.006 38.000 -0.029 0.000 1.251 58 I HN 0.388 nan 8.210 nan 0.000 0.426 59 Q N 5.827 125.604 119.800 -0.038 0.000 2.325 59 Q HA 0.619 4.959 4.340 0.001 0.000 0.270 59 Q C -1.924 174.066 176.000 -0.017 0.000 1.020 59 Q CA -0.579 55.215 55.803 -0.016 0.000 0.785 59 Q CB 2.972 31.715 28.738 0.009 0.000 1.259 59 Q HN 0.588 nan 8.270 nan 0.000 0.452 60 V N 3.766 123.666 119.914 -0.023 0.000 2.487 60 V HA 0.416 4.536 4.120 0.001 0.000 0.298 60 V C -1.323 174.741 176.094 -0.049 0.000 1.028 60 V CA -0.465 61.818 62.300 -0.028 0.000 0.860 60 V CB 1.968 33.757 31.823 -0.056 0.000 0.991 60 V HN 0.890 nan 8.190 nan 0.000 0.427 61 D N 5.662 126.060 120.400 -0.003 0.000 2.256 61 D HA 0.634 5.274 4.640 0.001 0.000 0.250 61 D C -0.533 175.714 176.300 -0.090 0.000 1.093 61 D CA 0.131 54.110 54.000 -0.035 0.000 0.882 61 D CB 1.275 42.083 40.800 0.012 0.000 1.185 61 D HN 0.620 nan 8.370 nan 0.000 0.437 62 L N 0.802 121.929 121.223 -0.161 0.000 2.403 62 L HA 0.690 5.031 4.340 0.001 0.000 0.253 62 L C -2.780 174.025 176.870 -0.108 0.000 1.045 62 L CA -2.597 52.139 54.840 -0.173 0.000 0.845 62 L CB -0.253 41.606 42.059 -0.334 0.000 1.447 62 L HN 0.081 nan 8.230 nan 0.000 0.411 63 P HA 0.301 nan 4.420 nan 0.000 0.262 63 P C 0.817 178.168 177.300 0.086 0.000 1.199 63 P CA 1.301 64.414 63.100 0.021 0.000 0.763 63 P CB 0.545 32.267 31.700 0.037 0.000 0.790 64 G N 2.017 110.873 108.800 0.093 0.000 2.159 64 G HA2 0.011 3.972 3.960 0.001 0.000 0.256 64 G HA3 0.011 3.972 3.960 0.001 0.000 0.256 64 G C 0.396 175.455 174.900 0.266 0.000 0.977 64 G CA -0.193 45.004 45.100 0.161 0.000 0.652 64 G HN 0.978 nan 8.290 nan 0.000 0.531 65 G N -1.499 107.404 108.800 0.172 0.000 2.427 65 G HA2 0.689 4.649 3.960 0.001 0.000 0.306 65 G HA3 0.689 4.649 3.960 0.001 0.000 0.306 65 G C -1.679 173.198 174.900 -0.037 0.000 1.280 65 G CA -0.025 45.193 45.100 0.197 0.000 0.837 65 G HN 1.420 nan 8.290 nan 0.000 0.482 66 L N -0.433 120.788 121.223 -0.004 0.000 2.565 66 L HA 0.732 5.072 4.340 0.001 0.000 0.261 66 L C -1.544 175.322 176.870 -0.007 0.000 0.932 66 L CA -0.773 54.034 54.840 -0.055 0.000 0.878 66 L CB 2.052 44.115 42.059 0.008 0.000 1.333 66 L HN 0.583 nan 8.230 nan 0.000 0.409 67 V N 4.215 124.094 119.914 -0.058 0.000 2.588 67 V HA 0.628 4.749 4.120 0.001 0.000 0.304 67 V C -0.620 175.474 176.094 -0.000 0.000 1.042 67 V CA -0.569 61.733 62.300 0.003 0.000 0.877 67 V CB 1.909 33.727 31.823 -0.009 0.000 0.996 67 V HN 0.794 nan 8.190 nan 0.000 0.425 68 R N 3.455 123.966 120.500 0.019 0.000 2.476 68 R HA 0.790 5.131 4.340 0.001 0.000 0.305 68 R C -1.177 175.132 176.300 0.014 0.000 0.965 68 R CA -0.398 55.709 56.100 0.012 0.000 0.867 68 R CB 1.976 32.286 30.300 0.016 0.000 1.176 68 R HN 0.716 nan 8.270 nan 0.000 0.447 69 V N 0.301 120.219 119.914 0.008 0.000 2.881 69 V HA 0.692 4.813 4.120 0.001 0.000 0.316 69 V C -0.730 175.369 176.094 0.008 0.000 1.070 69 V CA -0.751 61.555 62.300 0.010 0.000 0.976 69 V CB 1.758 33.587 31.823 0.009 0.000 1.038 69 V HN 0.940 nan 8.190 nan 0.000 0.446 70 E N 1.219 121.425 120.200 0.011 0.000 2.278 70 E HA 0.531 4.881 4.350 0.001 0.000 0.272 70 E C -1.575 175.033 176.600 0.013 0.000 0.890 70 E CA -0.586 55.820 56.400 0.011 0.000 0.770 70 E CB 2.240 31.946 29.700 0.010 0.000 1.212 70 E HN 0.830 nan 8.360 nan 0.000 0.415 71 E N 2.833 123.043 120.200 0.015 0.000 2.293 71 E HA 0.373 4.724 4.350 0.001 0.000 0.270 71 E C -1.108 175.503 176.600 0.019 0.000 0.879 71 E CA -0.606 55.805 56.400 0.018 0.000 0.756 71 E CB 2.168 31.882 29.700 0.023 0.000 1.208 71 E HN 0.540 nan 8.360 nan 0.000 0.428 72 E N 1.285 121.495 120.200 0.017 0.000 2.256 72 E HA 0.524 4.874 4.350 0.001 0.000 0.267 72 E C -0.957 175.653 176.600 0.017 0.000 0.892 72 E CA -0.729 55.681 56.400 0.015 0.000 0.775 72 E CB 2.430 32.136 29.700 0.011 0.000 1.207 72 E HN 0.311 nan 8.360 nan 0.000 0.420 73 D N -0.157 120.253 120.400 0.015 0.000 2.728 73 D HA 0.159 4.800 4.640 0.001 0.000 0.249 73 D C -0.193 176.111 176.300 0.007 0.000 1.225 73 D CA -0.280 53.729 54.000 0.014 0.000 0.748 73 D CB 1.748 42.562 40.800 0.023 0.000 1.326 73 D HN 0.430 nan 8.370 nan 0.000 0.426 74 A N 1.731 124.552 122.820 0.002 0.000 1.972 74 A HA -0.041 4.279 4.320 0.001 0.000 0.219 74 A C 0.761 178.334 177.584 -0.017 0.000 1.169 74 A CA 1.673 53.705 52.037 -0.008 0.000 0.635 74 A CB -0.203 18.792 19.000 -0.009 0.000 0.810 74 A HN 0.475 nan 8.150 nan 0.000 0.446 75 D N -1.521 118.872 120.400 -0.012 0.000 2.256 75 D HA 0.358 4.998 4.640 0.001 0.000 0.240 75 D C 0.833 177.132 176.300 -0.001 0.000 1.062 75 D CA -0.657 53.326 54.000 -0.029 0.000 0.832 75 D CB 1.079 41.861 40.800 -0.030 0.000 1.135 75 D HN -0.037 nan 8.370 nan 0.000 0.484 76 L N 5.047 126.258 121.223 -0.020 0.000 1.990 76 L HA -0.170 4.170 4.340 0.001 0.000 0.213 76 L C 1.495 178.466 176.870 0.169 0.000 1.072 76 L CA 1.776 56.647 54.840 0.052 0.000 0.755 76 L CB -0.984 41.096 42.059 0.036 0.000 0.889 76 L HN 0.705 nan 8.230 nan 0.000 0.432 77 Y N -0.809 119.397 120.300 -0.157 0.000 2.274 77 Y HA -0.213 4.337 4.550 0.000 0.000 0.290 77 Y C 2.481 178.371 175.900 -0.017 0.000 1.145 77 Y CA 0.270 58.241 58.100 -0.216 0.000 1.203 77 Y CB -0.317 37.861 38.460 -0.471 0.000 0.984 77 Y HN 0.420 nan 8.280 nan 0.000 0.533 78 A N 0.149 123.060 122.820 0.151 0.000 1.969 78 A HA -0.102 4.219 4.320 0.001 0.000 0.218 78 A C 2.349 179.988 177.584 0.092 0.000 1.169 78 A CA 1.405 53.508 52.037 0.111 0.000 0.635 78 A CB -0.800 18.240 19.000 0.067 0.000 0.810 78 A HN 0.404 nan 8.150 nan 0.000 0.445 79 A N 0.002 122.872 122.820 0.083 0.000 1.897 79 A HA 0.019 4.339 4.320 0.001 0.000 0.215 79 A C 2.069 179.695 177.584 0.070 0.000 1.181 79 A CA 1.291 53.365 52.037 0.063 0.000 0.620 79 A CB -0.516 18.514 19.000 0.050 0.000 0.821 79 A HN 0.467 nan 8.150 nan 0.000 0.443 80 I N -0.000 120.628 120.570 0.097 0.000 2.226 80 I HA -0.234 3.936 4.170 0.001 0.000 0.245 80 I C 1.832 178.007 176.117 0.096 0.000 1.100 80 I CA 1.380 62.739 61.300 0.098 0.000 1.374 80 I CB -0.497 37.586 38.000 0.139 0.000 1.057 80 I HN 0.247 nan 8.210 nan 0.000 0.413 81 D N 0.673 121.151 120.400 0.131 0.000 2.084 81 D HA -0.197 4.444 4.640 0.001 0.000 0.194 81 D C 2.240 178.574 176.300 0.057 0.000 0.990 81 D CA 1.238 55.296 54.000 0.097 0.000 0.826 81 D CB -0.333 40.541 40.800 0.124 0.000 0.971 81 D HN 0.188 nan 8.370 nan 0.000 0.453 82 R N 0.364 120.898 120.500 0.056 0.000 2.096 82 R HA -0.063 4.277 4.340 0.001 0.000 0.235 82 R C 2.108 178.426 176.300 0.029 0.000 1.127 82 R CA 1.230 57.353 56.100 0.038 0.000 0.968 82 R CB -0.108 30.214 30.300 0.036 0.000 0.861 82 R HN 0.121 nan 8.270 nan 0.000 0.440 83 A N 0.091 122.929 122.820 0.030 0.000 1.877 83 A HA -0.116 4.204 4.320 0.001 0.000 0.216 83 A C 2.199 179.791 177.584 0.013 0.000 1.186 83 A CA 1.569 53.618 52.037 0.020 0.000 0.620 83 A CB -0.530 18.482 19.000 0.019 0.000 0.822 83 A HN 0.208 nan 8.150 nan 0.000 0.443 84 V N 0.486 120.408 119.914 0.014 0.000 2.515 84 V HA -0.212 3.908 4.120 0.001 0.000 0.250 84 V C 2.137 178.239 176.094 0.012 0.000 1.058 84 V CA 2.156 64.459 62.300 0.006 0.000 1.064 84 V CB -0.795 31.024 31.823 -0.007 0.000 0.675 84 V HN 0.468 nan 8.190 nan 0.000 0.461 85 D N 0.112 120.523 120.400 0.017 0.000 2.097 85 D HA -0.132 4.508 4.640 0.001 0.000 0.195 85 D C 2.464 178.770 176.300 0.010 0.000 0.989 85 D CA 1.267 55.279 54.000 0.019 0.000 0.827 85 D CB -0.150 40.663 40.800 0.022 0.000 0.966 85 D HN 0.391 nan 8.370 nan 0.000 0.456 86 R N 0.032 120.537 120.500 0.009 0.000 2.075 86 R HA 0.023 4.364 4.340 0.001 0.000 0.232 86 R C 2.588 178.885 176.300 -0.004 0.000 1.126 86 R CA 0.471 56.574 56.100 0.004 0.000 0.963 86 R CB -0.358 29.948 30.300 0.009 0.000 0.858 86 R HN 0.195 nan 8.270 nan 0.000 0.435 87 L N 0.720 121.941 121.223 -0.003 0.000 2.127 87 L HA -0.210 4.130 4.340 0.001 0.000 0.211 87 L C 2.480 179.328 176.870 -0.035 0.000 1.089 87 L CA 1.321 56.153 54.840 -0.014 0.000 0.757 87 L CB -0.327 41.724 42.059 -0.012 0.000 0.899 87 L HN 0.315 nan 8.230 nan 0.000 0.434 88 E N -0.567 119.616 120.200 -0.028 0.000 2.077 88 E HA -0.196 4.154 4.350 0.001 0.000 0.193 88 E C 1.965 178.456 176.600 -0.183 0.000 0.989 88 E CA 1.725 58.085 56.400 -0.068 0.000 0.800 88 E CB 0.150 29.868 29.700 0.030 0.000 0.746 88 E HN 0.404 nan 8.360 nan 0.000 0.452 89 T N 1.091 115.589 114.554 -0.094 0.000 2.674 89 T HA -0.169 4.182 4.350 0.001 0.000 0.265 89 T C 1.783 176.435 174.700 -0.080 0.000 1.039 89 T CA 1.172 63.220 62.100 -0.088 0.000 1.150 89 T CB -0.179 68.668 68.868 -0.035 0.000 0.864 89 T HN 0.160 nan 8.240 nan 0.000 0.427 90 Q N 0.629 120.414 119.800 -0.026 0.000 2.030 90 Q HA -0.056 4.284 4.340 0.001 0.000 0.204 90 Q C 2.688 178.757 176.000 0.115 0.000 0.986 90 Q CA 1.107 56.949 55.803 0.066 0.000 0.843 90 Q CB -1.098 27.693 28.738 0.089 0.000 0.904 90 Q HN 0.389 nan 8.270 nan 0.000 0.420 91 V N 2.401 122.296 119.914 -0.031 0.000 2.469 91 V HA -0.270 3.851 4.120 0.001 0.000 0.251 91 V C 2.348 178.365 176.094 -0.128 0.000 1.064 91 V CA 2.260 64.511 62.300 -0.083 0.000 1.066 91 V CB -0.640 31.112 31.823 -0.117 0.000 0.667 91 V HN 0.506 nan 8.190 nan 0.000 0.461 92 K N -0.666 119.519 120.400 -0.358 0.000 2.243 92 K HA -0.015 4.305 4.320 0.001 0.000 0.201 92 K C 2.208 178.750 176.600 -0.096 0.000 1.051 92 K CA 0.432 56.487 56.287 -0.386 0.000 0.970 92 K CB -0.195 31.879 32.500 -0.709 0.000 0.755 92 K HN 0.143 nan 8.250 nan 0.000 0.465 93 R N 0.404 120.875 120.500 -0.049 0.000 2.189 93 R HA 0.032 4.372 4.340 0.001 0.000 0.218 93 R C 1.287 177.588 176.300 0.000 0.000 1.074 93 R CA 0.711 56.797 56.100 -0.022 0.000 0.991 93 R CB -0.427 29.854 30.300 -0.031 0.000 0.883 93 R HN 0.234 nan 8.270 nan 0.000 0.457 94 F N 1.040 120.952 119.950 -0.064 0.000 2.724 94 F HA -0.067 4.461 4.527 0.001 0.000 0.297 94 F C 1.232 177.021 175.800 -0.019 0.000 1.200 94 F CA 0.764 58.743 58.000 -0.035 0.000 1.468 94 F CB 0.058 39.040 39.000 -0.029 0.000 1.116 94 F HN -0.199 nan 8.300 nan 0.000 0.599 95 R N 0.000 120.554 120.500 0.090 0.000 2.786 95 R HA 0.000 4.341 4.340 0.001 0.000 0.208 95 R CA 0.000 56.139 56.100 0.065 0.000 0.921 95 R CB 0.000 30.340 30.300 0.067 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535