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 3de9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FRHGFDILVG QIHDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 D N -0.044 120.358 120.400 0.004 0.000 2.329 2 D HA 0.371 5.022 4.640 0.018 0.000 0.246 2 D C 1.154 177.469 176.300 0.024 0.000 1.111 2 D CA -0.145 53.861 54.000 0.011 0.000 0.941 2 D CB 0.686 41.494 40.800 0.013 0.000 1.169 2 D HN 0.702 nan 8.370 nan 0.000 0.441 3 L N 0.598 121.845 121.223 0.040 0.000 2.013 3 L HA -0.278 4.073 4.340 0.018 0.000 0.212 3 L C 1.764 178.686 176.870 0.086 0.000 1.073 3 L CA 1.822 56.709 54.840 0.079 0.000 0.753 3 L CB -0.259 41.868 42.059 0.113 0.000 0.890 3 L HN 0.480 nan 8.230 nan 0.000 0.432 4 E N -0.101 120.138 120.200 0.064 0.000 2.110 4 E HA -0.220 4.141 4.350 0.018 0.000 0.193 4 E C 1.954 178.585 176.600 0.052 0.000 0.988 4 E CA 1.433 57.868 56.400 0.058 0.000 0.804 4 E CB -0.279 29.444 29.700 0.038 0.000 0.745 4 E HN 0.527 nan 8.360 nan 0.000 0.458 5 D N 0.076 120.500 120.400 0.039 0.000 2.183 5 D HA -0.065 4.587 4.640 0.018 0.000 0.203 5 D C 1.394 177.718 176.300 0.040 0.000 0.969 5 D CA 0.558 54.578 54.000 0.034 0.000 0.842 5 D CB -0.009 40.804 40.800 0.022 0.000 0.957 5 D HN 0.110 nan 8.370 nan 0.000 0.484 6 N N 0.385 119.112 118.700 0.044 0.000 2.188 6 N HA -0.083 4.668 4.740 0.018 0.000 0.184 6 N C 1.822 177.382 175.510 0.084 0.000 1.018 6 N CA 0.613 53.691 53.050 0.048 0.000 0.858 6 N CB -0.143 38.361 38.487 0.027 0.000 0.989 6 N HN 0.228 nan 8.380 nan 0.000 0.426 7 M N 0.661 120.326 119.600 0.108 0.000 2.319 7 M HA -0.056 4.435 4.480 0.018 0.000 0.265 7 M C 1.978 178.339 176.300 0.101 0.000 1.068 7 M CA 0.891 56.273 55.300 0.137 0.000 1.118 7 M CB -0.707 31.987 32.600 0.157 0.000 1.395 7 M HN 0.251 nan 8.290 nan 0.000 0.435 8 E N -0.111 120.132 120.200 0.072 0.000 2.107 8 E HA -0.120 4.241 4.350 0.018 0.000 0.191 8 E C 1.651 178.281 176.600 0.050 0.000 0.982 8 E CA 1.456 57.889 56.400 0.055 0.000 0.809 8 E CB 0.239 29.964 29.700 0.041 0.000 0.756 8 E HN 0.350 nan 8.360 nan 0.000 0.459 9 T N 1.751 116.334 114.554 0.048 0.000 2.652 9 T HA -0.173 4.188 4.350 0.018 0.000 0.267 9 T C 1.708 176.438 174.700 0.050 0.000 1.039 9 T CA 1.154 63.279 62.100 0.041 0.000 1.153 9 T CB -0.252 68.636 68.868 0.034 0.000 0.863 9 T HN 0.068 nan 8.240 nan 0.000 0.428 10 L N 1.863 123.126 121.223 0.067 0.000 1.990 10 L HA -0.120 4.231 4.340 0.018 0.000 0.213 10 L C 2.360 179.269 176.870 0.065 0.000 1.072 10 L CA 1.716 56.600 54.840 0.074 0.000 0.755 10 L CB -1.506 40.616 42.059 0.105 0.000 0.889 10 L HN 0.262 nan 8.230 nan 0.000 0.432 11 N N -0.409 118.334 118.700 0.071 0.000 2.058 11 N HA -0.181 4.570 4.740 0.018 0.000 0.191 11 N C 1.496 177.034 175.510 0.045 0.000 1.037 11 N CA 1.566 54.654 53.050 0.063 0.000 0.848 11 N CB -0.136 38.392 38.487 0.069 0.000 1.021 11 N HN 0.268 nan 8.380 nan 0.000 0.422 12 D N -0.050 120.374 120.400 0.040 0.000 2.106 12 D HA -0.132 4.519 4.640 0.018 0.000 0.191 12 D C 1.520 177.837 176.300 0.027 0.000 0.997 12 D CA 1.221 55.239 54.000 0.031 0.000 0.834 12 D CB -0.775 40.042 40.800 0.028 0.000 0.956 12 D HN 0.412 nan 8.370 nan 0.000 0.448 13 N N -0.315 118.402 118.700 0.029 0.000 2.272 13 N HA -0.114 4.637 4.740 0.018 0.000 0.185 13 N C 1.518 177.042 175.510 0.024 0.000 1.014 13 N CA 0.183 53.248 53.050 0.025 0.000 0.870 13 N CB -0.073 38.429 38.487 0.026 0.000 0.975 13 N HN 0.019 nan 8.380 nan 0.000 0.433 14 L N 1.265 122.505 121.223 0.028 0.000 2.046 14 L HA -0.144 4.207 4.340 0.018 0.000 0.208 14 L C 1.709 178.591 176.870 0.021 0.000 1.077 14 L CA 1.749 56.604 54.840 0.025 0.000 0.747 14 L CB -0.307 41.770 42.059 0.030 0.000 0.896 14 L HN 0.070 nan 8.230 nan 0.000 0.432 15 K N -1.677 118.736 120.400 0.021 0.000 2.057 15 K HA -0.083 4.248 4.320 0.018 0.000 0.206 15 K C 1.943 178.551 176.600 0.015 0.000 1.050 15 K CA 1.214 57.512 56.287 0.018 0.000 0.935 15 K CB -0.369 32.142 32.500 0.019 0.000 0.715 15 K HN 0.108 nan 8.250 nan 0.000 0.439 16 V N 1.779 121.702 119.914 0.015 0.000 2.380 16 V HA -0.276 3.855 4.120 0.018 0.000 0.251 16 V C 2.113 178.214 176.094 0.010 0.000 1.063 16 V CA 1.488 63.795 62.300 0.012 0.000 1.055 16 V CB -0.452 31.379 31.823 0.013 0.000 0.657 16 V HN 0.271 nan 8.190 nan 0.000 0.455 17 I N -0.066 120.511 120.570 0.011 0.000 2.277 17 I HA -0.124 4.057 4.170 0.018 0.000 0.243 17 I C 2.446 178.568 176.117 0.008 0.000 1.094 17 I CA 1.326 62.631 61.300 0.009 0.000 1.393 17 I CB -1.286 36.720 38.000 0.011 0.000 1.078 17 I HN 0.417 nan 8.210 nan 0.000 0.417 18 E N 0.603 120.808 120.200 0.009 0.000 2.338 18 E HA -0.168 4.193 4.350 0.018 0.000 0.197 18 E C 1.328 177.933 176.600 0.007 0.000 1.007 18 E CA 0.733 57.138 56.400 0.008 0.000 0.849 18 E CB -0.007 29.699 29.700 0.010 0.000 0.774 18 E HN 0.433 nan 8.360 nan 0.000 0.506 19 K N 0.161 120.565 120.400 0.007 0.000 2.399 19 K HA 0.254 4.585 4.320 0.018 0.000 0.204 19 K C -0.030 176.573 176.600 0.005 0.000 1.023 19 K CA -0.344 55.947 56.287 0.006 0.000 1.127 19 K CB 1.190 33.694 32.500 0.007 0.000 0.856 19 K HN -0.035 nan 8.250 nan 0.000 0.514 20 A N 1.217 124.040 122.820 0.005 0.000 2.386 20 A HA 0.055 4.386 4.320 0.018 0.000 0.248 20 A C 0.354 177.939 177.584 0.002 0.000 1.082 20 A CA -0.219 51.820 52.037 0.004 0.000 0.789 20 A CB 0.335 19.337 19.000 0.003 0.000 1.025 20 A HN 0.092 nan 8.150 nan 0.000 0.490 21 D N 0.039 120.440 120.400 0.002 0.000 2.162 21 D HA 0.005 4.656 4.640 0.018 0.000 0.205 21 D C 0.291 176.591 176.300 -0.000 0.000 0.964 21 D CA 1.725 55.726 54.000 0.001 0.000 0.847 21 D CB 0.014 40.814 40.800 0.001 0.000 0.988 21 D HN 0.821 nan 8.370 nan 0.000 0.480 22 N N -1.756 116.943 118.700 -0.001 0.000 2.647 22 N HA 0.474 5.225 4.740 0.018 0.000 0.266 22 N C 0.332 175.840 175.510 -0.004 0.000 1.373 22 N CA -0.384 52.664 53.050 -0.003 0.000 0.807 22 N CB 1.346 39.831 38.487 -0.003 0.000 1.513 22 N HN -0.174 nan 8.380 nan 0.000 0.505 23 A N 0.251 123.068 122.820 -0.006 0.000 1.883 23 A HA -0.044 4.287 4.320 0.018 0.000 0.217 23 A C 2.149 179.727 177.584 -0.010 0.000 1.186 23 A CA 2.316 54.348 52.037 -0.009 0.000 0.624 23 A CB -1.668 17.324 19.000 -0.013 0.000 0.822 23 A HN 0.875 nan 8.150 nan 0.000 0.444 24 A N -0.978 121.837 122.820 -0.008 0.000 1.933 24 A HA -0.209 4.122 4.320 0.018 0.000 0.218 24 A C 2.109 179.691 177.584 -0.004 0.000 1.175 24 A CA 1.780 53.812 52.037 -0.008 0.000 0.628 24 A CB -0.523 18.473 19.000 -0.007 0.000 0.814 24 A HN 0.669 nan 8.150 nan 0.000 0.444 25 Q N -0.578 119.221 119.800 -0.003 0.000 2.046 25 Q HA -0.106 4.245 4.340 0.018 0.000 0.200 25 Q C 2.160 178.160 176.000 0.001 0.000 0.975 25 Q CA 1.737 57.541 55.803 0.000 0.000 0.836 25 Q CB -0.377 28.361 28.738 0.001 0.000 0.896 25 Q HN 0.481 nan 8.270 nan 0.000 0.428 26 V N 1.374 121.287 119.914 -0.001 0.000 2.255 26 V HA -0.326 3.805 4.120 0.018 0.000 0.247 26 V C 2.028 178.121 176.094 -0.002 0.000 1.051 26 V CA 2.075 64.375 62.300 -0.000 0.000 1.018 26 V CB -0.545 31.277 31.823 -0.002 0.000 0.641 26 V HN 0.317 nan 8.190 nan 0.000 0.445 27 K N -0.106 120.290 120.400 -0.007 0.000 2.032 27 K HA -0.260 4.071 4.320 0.018 0.000 0.209 27 K C 1.998 178.597 176.600 -0.002 0.000 1.048 27 K CA 2.049 58.330 56.287 -0.010 0.000 0.927 27 K CB -0.398 32.091 32.500 -0.018 0.000 0.712 27 K HN 0.505 nan 8.250 nan 0.000 0.441 28 D N 0.305 120.705 120.400 -0.000 0.000 2.104 28 D HA -0.164 4.487 4.640 0.018 0.000 0.194 28 D C 1.779 178.084 176.300 0.009 0.000 0.994 28 D CA 1.570 55.572 54.000 0.004 0.000 0.830 28 D CB 0.012 40.814 40.800 0.003 0.000 0.959 28 D HN 0.237 nan 8.370 nan 0.000 0.452 29 A N -0.133 122.693 122.820 0.010 0.000 1.898 29 A HA -0.068 4.263 4.320 0.018 0.000 0.216 29 A C 2.376 179.971 177.584 0.019 0.000 1.181 29 A CA 1.014 53.059 52.037 0.014 0.000 0.620 29 A CB -0.839 18.169 19.000 0.014 0.000 0.819 29 A HN 0.339 nan 8.150 nan 0.000 0.442 30 L N -0.584 120.650 121.223 0.018 0.000 2.042 30 L HA -0.189 4.162 4.340 0.018 0.000 0.210 30 L C 2.802 179.691 176.870 0.032 0.000 1.076 30 L CA 1.792 56.648 54.840 0.025 0.000 0.749 30 L CB -1.047 41.025 42.059 0.020 0.000 0.893 30 L HN 0.344 nan 8.230 nan 0.000 0.432 31 T N -0.403 114.166 114.554 0.025 0.000 2.684 31 T HA -0.237 4.124 4.350 0.018 0.000 0.267 31 T C 1.930 176.645 174.700 0.024 0.000 1.036 31 T CA 1.533 63.649 62.100 0.027 0.000 1.148 31 T CB -0.145 68.734 68.868 0.018 0.000 0.863 31 T HN 0.268 nan 8.240 nan 0.000 0.436 32 K N 0.482 120.894 120.400 0.020 0.000 2.097 32 K HA 0.063 4.394 4.320 0.018 0.000 0.206 32 K C 2.363 178.977 176.600 0.024 0.000 1.049 32 K CA 1.189 57.487 56.287 0.019 0.000 0.933 32 K CB -0.193 32.317 32.500 0.017 0.000 0.717 32 K HN 0.352 nan 8.250 nan 0.000 0.442 33 M N -0.083 119.536 119.600 0.031 0.000 2.175 33 M HA -0.127 4.364 4.480 0.018 0.000 0.264 33 M C 2.349 178.675 176.300 0.043 0.000 1.063 33 M CA 1.323 56.647 55.300 0.041 0.000 1.119 33 M CB -0.204 32.422 32.600 0.045 0.000 1.377 33 M HN 0.101 nan 8.290 nan 0.000 0.415 34 R N 0.957 121.482 120.500 0.042 0.000 2.080 34 R HA -0.160 4.191 4.340 0.018 0.000 0.236 34 R C 2.201 178.511 176.300 0.017 0.000 1.137 34 R CA 1.853 57.978 56.100 0.041 0.000 0.943 34 R CB -0.370 29.962 30.300 0.053 0.000 0.846 34 R HN 0.328 nan 8.270 nan 0.000 0.431 35 A N 0.854 123.680 122.820 0.010 0.000 1.892 35 A HA -0.206 4.125 4.320 0.018 0.000 0.218 35 A C 2.419 179.990 177.584 -0.021 0.000 1.188 35 A CA 2.158 54.191 52.037 -0.007 0.000 0.631 35 A CB -1.014 17.985 19.000 -0.002 0.000 0.822 35 A HN 0.608 nan 8.150 nan 0.000 0.447 36 A N -0.448 122.368 122.820 -0.006 0.000 1.898 36 A HA 0.198 4.529 4.320 0.018 0.000 0.216 36 A C 2.544 180.101 177.584 -0.045 0.000 1.181 36 A CA 2.133 54.163 52.037 -0.012 0.000 0.620 36 A CB -1.137 17.875 19.000 0.020 0.000 0.819 36 A HN 1.168 nan 8.150 nan 0.000 0.442 37 A N -0.061 122.755 122.820 -0.008 0.000 1.873 37 A HA -0.167 4.164 4.320 0.018 0.000 0.218 37 A C 2.199 179.642 177.584 -0.234 0.000 1.193 37 A CA 1.755 53.787 52.037 -0.007 0.000 0.629 37 A CB -0.762 18.297 19.000 0.098 0.000 0.826 37 A HN 0.485 nan 8.150 nan 0.000 0.447 38 L N -1.086 120.054 121.223 -0.138 0.000 2.083 38 L HA -0.185 4.166 4.340 0.018 0.000 0.209 38 L C 2.367 179.109 176.870 -0.212 0.000 1.083 38 L CA 1.710 56.454 54.840 -0.160 0.000 0.752 38 L CB -0.476 41.536 42.059 -0.079 0.000 0.899 38 L HN 0.408 nan 8.230 nan 0.000 0.433 39 D N -0.272 120.023 120.400 -0.176 0.000 2.123 39 D HA -0.100 4.551 4.640 0.018 0.000 0.200 39 D C 2.173 178.340 176.300 -0.222 0.000 0.976 39 D CA 1.145 55.052 54.000 -0.154 0.000 0.831 39 D CB 0.169 40.915 40.800 -0.089 0.000 0.974 39 D HN 0.212 nan 8.370 nan 0.000 0.469 40 A N 0.293 122.922 122.820 -0.318 0.000 1.978 40 A HA -0.229 4.102 4.320 0.018 0.000 0.220 40 A C 2.105 179.238 177.584 -0.752 0.000 1.170 40 A CA 1.673 53.461 52.037 -0.415 0.000 0.636 40 A CB -0.770 18.005 19.000 -0.376 0.000 0.810 40 A HN 0.363 nan 8.150 nan 0.000 0.448 41 Q N 0.199 119.335 119.800 -1.106 0.000 2.226 41 Q HA -0.236 4.115 4.340 0.018 0.000 0.204 41 Q C 1.849 177.693 176.000 -0.261 0.000 0.975 41 Q CA 1.874 57.157 55.803 -0.867 0.000 0.866 41 Q CB -0.138 28.265 28.738 -0.557 0.000 0.915 41 Q HN 0.836 nan 8.270 nan 0.000 0.440 42 K N -0.783 119.503 120.400 -0.190 0.000 2.296 42 K HA 0.147 4.478 4.320 0.018 0.000 0.200 42 K C 0.472 177.070 176.600 -0.004 0.000 1.048 42 K CA 0.666 56.910 56.287 -0.070 0.000 0.966 42 K CB 0.014 32.471 32.500 -0.071 0.000 0.754 42 K HN 0.096 nan 8.250 nan 0.000 0.466 43 A N 1.106 123.941 122.820 0.025 0.000 2.366 43 A HA 0.291 4.622 4.320 0.018 0.000 0.249 43 A C -0.439 177.196 177.584 0.086 0.000 1.084 43 A CA -0.316 51.757 52.037 0.060 0.000 0.794 43 A CB 0.435 19.479 19.000 0.075 0.000 1.034 43 A HN 0.299 nan 8.150 nan 0.000 0.491 44 T N 3.825 118.370 114.554 -0.016 0.000 2.771 44 T HA 0.589 4.950 4.350 0.018 0.000 0.281 44 T C -2.542 172.055 174.700 -0.171 0.000 0.982 44 T CA -0.722 61.302 62.100 -0.127 0.000 0.978 44 T CB 1.247 70.057 68.868 -0.097 0.000 0.930 44 T HN 0.605 nan 8.240 nan 0.000 0.447 45 P HA 0.375 nan 4.420 nan 0.000 0.290 45 P C -2.331 174.871 177.300 -0.163 0.000 1.275 45 P CA -1.997 60.952 63.100 -0.252 0.000 0.841 45 P CB 1.196 32.610 31.700 -0.476 0.000 1.042 46 P HA -0.272 nan 4.420 nan 0.000 0.216 46 P C 1.550 178.820 177.300 -0.049 0.000 1.151 46 P CA 2.200 65.271 63.100 -0.048 0.000 0.953 46 P CB -0.112 31.576 31.700 -0.021 0.000 0.789 47 K N -0.772 119.609 120.400 -0.030 0.000 2.304 47 K HA -0.156 4.175 4.320 0.018 0.000 0.204 47 K C 1.231 177.819 176.600 -0.021 0.000 1.044 47 K CA 1.230 57.516 56.287 -0.002 0.000 0.932 47 K CB -0.555 31.980 32.500 0.057 0.000 0.735 47 K HN 0.139 nan 8.250 nan 0.000 0.468 48 L N -0.458 120.711 121.223 -0.091 0.000 3.014 48 L HA 0.162 4.513 4.340 0.018 0.000 0.263 48 L C 0.875 177.688 176.870 -0.095 0.000 1.207 48 L CA -0.198 54.579 54.840 -0.106 0.000 1.017 48 L CB 0.335 42.260 42.059 -0.223 0.000 1.360 48 L HN 0.102 nan 8.230 nan 0.000 0.560 49 E N 1.147 121.303 120.200 -0.073 0.000 2.273 49 E HA -0.231 4.130 4.350 0.018 0.000 0.198 49 E C 0.975 177.553 176.600 -0.036 0.000 1.002 49 E CA 1.474 57.842 56.400 -0.054 0.000 0.828 49 E CB 0.116 29.793 29.700 -0.039 0.000 0.747 49 E HN 0.547 nan 8.360 nan 0.000 0.491 50 D N -0.136 120.247 120.400 -0.028 0.000 2.325 50 D HA -0.009 4.642 4.640 0.018 0.000 0.225 50 D C 0.035 176.327 176.300 -0.013 0.000 1.096 50 D CA 0.169 54.160 54.000 -0.016 0.000 0.844 50 D CB 0.231 41.027 40.800 -0.008 0.000 0.925 50 D HN -0.124 nan 8.370 nan 0.000 0.513 51 K N 0.616 121.004 120.400 -0.021 0.000 2.259 51 K HA 0.376 4.707 4.320 0.018 0.000 0.249 51 K C 0.186 176.777 176.600 -0.017 0.000 0.942 51 K CA -0.629 55.649 56.287 -0.014 0.000 0.816 51 K CB 2.078 34.569 32.500 -0.015 0.000 1.155 51 K HN 0.097 nan 8.250 nan 0.000 0.428 52 S N 0.699 116.396 115.700 -0.005 0.000 2.603 52 S HA 0.216 4.697 4.470 0.018 0.000 0.268 52 S C -1.879 172.719 174.600 -0.004 0.000 1.317 52 S CA -0.946 57.251 58.200 -0.004 0.000 1.012 52 S CB 0.726 63.927 63.200 0.003 0.000 0.926 52 S HN 0.277 nan 8.310 nan 0.000 0.539 53 P HA 0.023 nan 4.420 nan 0.000 0.225 53 P C -0.320 176.982 177.300 0.003 0.000 1.148 53 P CA 1.000 64.096 63.100 -0.006 0.000 0.779 53 P CB -0.146 31.548 31.700 -0.011 0.000 0.780 54 D N -1.810 118.600 120.400 0.016 0.000 2.424 54 D HA 0.029 4.680 4.640 0.018 0.000 0.220 54 D C 0.222 176.558 176.300 0.060 0.000 1.150 54 D CA -0.059 53.964 54.000 0.039 0.000 0.831 54 D CB -0.077 40.745 40.800 0.035 0.000 0.981 54 D HN 0.110 nan 8.370 nan 0.000 0.500 55 S N 0.514 116.242 115.700 0.046 0.000 2.584 55 S HA 0.090 4.571 4.470 0.018 0.000 0.270 55 S C -1.310 173.340 174.600 0.082 0.000 1.346 55 S CA -0.994 57.237 58.200 0.050 0.000 1.018 55 S CB 1.050 64.270 63.200 0.034 0.000 0.899 55 S HN -0.076 nan 8.310 nan 0.000 0.542 56 P HA -0.094 nan 4.420 nan 0.000 0.219 56 P C 0.733 178.099 177.300 0.110 0.000 1.146 56 P CA 1.235 64.371 63.100 0.060 0.000 0.808 56 P CB 0.003 31.718 31.700 0.026 0.000 0.779 57 E N -1.068 119.197 120.200 0.108 0.000 2.112 57 E HA -0.029 4.332 4.350 0.018 0.000 0.190 57 E C 2.188 178.817 176.600 0.049 0.000 0.979 57 E CA 0.934 57.418 56.400 0.140 0.000 0.814 57 E CB -0.661 29.125 29.700 0.142 0.000 0.762 57 E HN 0.070 nan 8.360 nan 0.000 0.460 58 M N -0.175 119.446 119.600 0.035 0.000 2.175 58 M HA -0.118 4.373 4.480 0.018 0.000 0.264 58 M C 2.137 178.486 176.300 0.082 0.000 1.063 58 M CA 1.601 56.921 55.300 0.033 0.000 1.119 58 M CB -0.908 31.698 32.600 0.010 0.000 1.377 58 M HN 0.275 nan 8.290 nan 0.000 0.415 59 H N -0.121 118.925 119.070 -0.039 0.000 2.265 59 H HA -0.228 4.339 4.556 0.018 0.000 0.295 59 H C 1.824 177.026 175.328 -0.211 0.000 1.084 59 H CA 2.395 58.356 56.048 -0.146 0.000 1.261 59 H CB 0.043 29.752 29.762 -0.087 0.000 1.360 59 H HN 0.333 nan 8.280 nan 0.000 0.487 60 D N -0.741 119.779 120.400 0.201 0.000 2.144 60 D HA -0.197 4.455 4.640 0.018 0.000 0.199 60 D C 2.041 178.439 176.300 0.164 0.000 0.984 60 D CA 1.109 55.250 54.000 0.235 0.000 0.834 60 D CB -0.364 40.623 40.800 0.311 0.000 0.955 60 D HN 0.400 nan 8.370 nan 0.000 0.465 61 F N 1.257 121.103 119.950 -0.174 0.000 2.095 61 F HA -0.098 4.437 4.527 0.014 0.000 0.298 61 F C 2.214 177.984 175.800 -0.050 0.000 1.104 61 F CA 1.540 59.328 58.000 -0.353 0.000 1.232 61 F CB -0.170 38.484 39.000 -0.576 0.000 0.987 61 F HN -0.144 nan 8.300 nan 0.000 0.475 62 R N -1.022 119.425 120.500 -0.088 0.000 2.092 62 R HA -0.150 4.201 4.340 0.018 0.000 0.231 62 R C 2.111 178.403 176.300 -0.014 0.000 1.119 62 R CA 1.217 57.269 56.100 -0.079 0.000 0.970 62 R CB -0.720 29.520 30.300 -0.099 0.000 0.864 62 R HN 0.382 nan 8.270 nan 0.000 0.440 63 H N -0.277 118.800 119.070 0.012 0.000 2.457 63 H HA -0.049 4.517 4.556 0.018 0.000 0.297 63 H C 2.109 177.410 175.328 -0.045 0.000 1.092 63 H CA 1.398 57.458 56.048 0.021 0.000 1.309 63 H CB -0.552 29.263 29.762 0.087 0.000 1.382 63 H HN 0.367 nan 8.280 nan 0.000 0.535 64 G N -0.438 108.338 108.800 -0.042 0.000 2.432 64 G HA2 -0.213 3.758 3.960 0.018 0.000 0.219 64 G HA3 -0.213 3.758 3.960 0.018 0.000 0.219 64 G C 1.407 176.122 174.900 -0.308 0.000 1.135 64 G CA 0.424 45.390 45.100 -0.222 0.000 0.767 64 G HN 0.322 nan 8.290 nan 0.000 0.550 65 F N 1.187 121.051 119.950 -0.144 0.000 2.259 65 F HA 0.052 4.587 4.527 0.012 0.000 0.298 65 F C 2.413 178.181 175.800 -0.054 0.000 1.088 65 F CA 0.855 58.784 58.000 -0.119 0.000 1.358 65 F CB 0.027 38.924 39.000 -0.171 0.000 1.040 65 F HN 0.028 nan 8.300 nan 0.000 0.505 66 D N 0.686 121.174 120.400 0.146 0.000 2.123 66 D HA -0.169 4.482 4.640 0.018 0.000 0.196 66 D C 2.465 178.794 176.300 0.049 0.000 0.992 66 D CA 1.245 55.302 54.000 0.095 0.000 0.833 66 D CB -0.260 40.609 40.800 0.116 0.000 0.954 66 D HN 0.172 nan 8.370 nan 0.000 0.455 67 I N 0.569 121.153 120.570 0.023 0.000 2.226 67 I HA -0.204 3.977 4.170 0.018 0.000 0.245 67 I C 2.476 178.594 176.117 0.002 0.000 1.100 67 I CA 0.588 61.885 61.300 -0.004 0.000 1.374 67 I CB -0.665 37.319 38.000 -0.027 0.000 1.057 67 I HN 0.046 nan 8.210 nan 0.000 0.413 68 L N 0.649 121.874 121.223 0.003 0.000 2.046 68 L HA -0.138 4.213 4.340 0.018 0.000 0.208 68 L C 2.469 179.370 176.870 0.051 0.000 1.077 68 L CA 1.576 56.426 54.840 0.017 0.000 0.747 68 L CB -0.549 41.529 42.059 0.032 0.000 0.896 68 L HN -0.071 nan 8.230 nan 0.000 0.432 69 V N -0.328 119.628 119.914 0.070 0.000 2.358 69 V HA -0.194 3.937 4.120 0.018 0.000 0.246 69 V C 2.546 178.685 176.094 0.076 0.000 1.047 69 V CA 1.707 64.050 62.300 0.072 0.000 1.035 69 V CB -1.349 30.510 31.823 0.060 0.000 0.658 69 V HN 0.623 nan 8.190 nan 0.000 0.452 70 G N -1.031 107.801 108.800 0.054 0.000 2.421 70 G HA2 -0.278 3.694 3.960 0.018 0.000 0.216 70 G HA3 -0.278 3.694 3.960 0.018 0.000 0.216 70 G C 1.474 176.424 174.900 0.084 0.000 1.171 70 G CA 0.830 45.965 45.100 0.058 0.000 0.775 70 G HN 0.545 nan 8.290 nan 0.000 0.543 71 Q N -0.207 119.625 119.800 0.053 0.000 2.084 71 Q HA -0.003 4.348 4.340 0.018 0.000 0.202 71 Q C 2.598 178.633 176.000 0.058 0.000 0.978 71 Q CA 1.017 56.844 55.803 0.041 0.000 0.844 71 Q CB -0.217 28.532 28.738 0.018 0.000 0.898 71 Q HN 0.516 nan 8.270 nan 0.000 0.426 72 I N -0.123 120.492 120.570 0.075 0.000 2.226 72 I HA -0.306 3.875 4.170 0.018 0.000 0.245 72 I C 2.347 178.527 176.117 0.104 0.000 1.100 72 I CA 1.351 62.698 61.300 0.078 0.000 1.374 72 I CB -0.216 37.833 38.000 0.082 0.000 1.057 72 I HN 0.268 nan 8.210 nan 0.000 0.413 73 H N 0.569 119.668 119.070 0.048 0.000 2.357 73 H HA -0.229 4.337 4.556 0.017 0.000 0.301 73 H C 1.855 177.252 175.328 0.115 0.000 1.082 73 H CA 2.228 58.327 56.048 0.084 0.000 1.342 73 H CB -0.137 29.669 29.762 0.074 0.000 1.389 73 H HN 0.356 nan 8.280 nan 0.000 0.511 74 D N -0.456 119.975 120.400 0.051 0.000 2.117 74 D HA -0.137 4.514 4.640 0.018 0.000 0.197 74 D C 2.225 178.518 176.300 -0.012 0.000 0.987 74 D CA 1.459 55.443 54.000 -0.027 0.000 0.829 74 D CB -0.324 40.471 40.800 -0.008 0.000 0.961 74 D HN 0.473 nan 8.370 nan 0.000 0.460 75 A N 0.628 123.449 122.820 0.003 0.000 1.933 75 A HA -0.124 4.208 4.320 0.018 0.000 0.218 75 A C 2.300 179.877 177.584 -0.010 0.000 1.175 75 A CA 1.079 53.117 52.037 0.002 0.000 0.628 75 A CB -0.903 18.103 19.000 0.009 0.000 0.814 75 A HN 0.461 nan 8.150 nan 0.000 0.444 76 L N -0.966 120.236 121.223 -0.035 0.000 2.046 76 L HA -0.203 4.149 4.340 0.018 0.000 0.208 76 L C 2.415 179.223 176.870 -0.102 0.000 1.077 76 L CA 2.174 56.969 54.840 -0.075 0.000 0.747 76 L CB -0.986 41.009 42.059 -0.107 0.000 0.896 76 L HN 0.545 nan 8.230 nan 0.000 0.432 77 H N -0.088 118.842 119.070 -0.233 0.000 2.319 77 H HA -0.208 4.358 4.556 0.018 0.000 0.297 77 H C 2.418 177.691 175.328 -0.091 0.000 1.097 77 H CA 2.018 57.963 56.048 -0.171 0.000 1.285 77 H CB 0.048 29.709 29.762 -0.168 0.000 1.368 77 H HN 0.378 nan 8.280 nan 0.000 0.495 78 L N 0.092 121.344 121.223 0.049 0.000 2.017 78 L HA -0.178 4.173 4.340 0.018 0.000 0.208 78 L C 3.027 179.893 176.870 -0.007 0.000 1.073 78 L CA 0.973 55.823 54.840 0.017 0.000 0.745 78 L CB -0.508 41.557 42.059 0.011 0.000 0.894 78 L HN 0.229 nan 8.230 nan 0.000 0.432 79 A N 0.201 123.010 122.820 -0.018 0.000 1.908 79 A HA -0.264 4.067 4.320 0.018 0.000 0.218 79 A C 2.018 179.579 177.584 -0.038 0.000 1.181 79 A CA 2.273 54.295 52.037 -0.025 0.000 0.627 79 A CB -0.920 18.065 19.000 -0.026 0.000 0.818 79 A HN 0.550 nan 8.150 nan 0.000 0.445 80 N N -0.133 118.528 118.700 -0.065 0.000 2.381 80 N HA -0.138 4.613 4.740 0.018 0.000 0.182 80 N C 1.106 176.580 175.510 -0.059 0.000 1.025 80 N CA 1.056 54.056 53.050 -0.083 0.000 0.888 80 N CB -0.058 38.334 38.487 -0.159 0.000 0.965 80 N HN 0.816 nan 8.380 nan 0.000 0.438 81 E N -0.104 120.072 120.200 -0.040 0.000 2.394 81 E HA 0.164 4.526 4.350 0.018 0.000 0.191 81 E C 0.616 177.208 176.600 -0.014 0.000 1.044 81 E CA -0.012 56.374 56.400 -0.023 0.000 0.939 81 E CB 0.292 29.987 29.700 -0.008 0.000 1.089 81 E HN 0.157 nan 8.360 nan 0.000 0.456 82 G N 2.045 110.835 108.800 -0.017 0.000 2.153 82 G HA2 -0.324 3.648 3.960 0.018 0.000 0.252 82 G HA3 -0.324 3.648 3.960 0.018 0.000 0.252 82 G C -0.028 174.867 174.900 -0.008 0.000 0.994 82 G CA 0.354 45.447 45.100 -0.012 0.000 0.698 82 G HN 0.312 nan 8.290 nan 0.000 0.521 83 K N 0.645 121.041 120.400 -0.006 0.000 2.319 83 K HA 0.476 4.807 4.320 0.018 0.000 0.237 83 K C 1.438 178.036 176.600 -0.003 0.000 1.113 83 K CA -0.474 55.812 56.287 -0.003 0.000 1.072 83 K CB 1.350 33.850 32.500 -0.000 0.000 1.734 83 K HN 0.104 nan 8.250 nan 0.000 0.429 84 V N 2.190 122.102 119.914 -0.003 0.000 2.453 84 V HA -0.265 3.866 4.120 0.018 0.000 0.247 84 V C 2.288 178.381 176.094 -0.001 0.000 1.048 84 V CA 1.650 63.949 62.300 -0.003 0.000 1.049 84 V CB -0.373 31.448 31.823 -0.003 0.000 0.672 84 V HN 0.665 nan 8.190 nan 0.000 0.457 85 K N 1.093 121.492 120.400 -0.001 0.000 2.155 85 K HA -0.139 4.192 4.320 0.018 0.000 0.203 85 K C 1.819 178.420 176.600 0.000 0.000 1.052 85 K CA 1.481 57.768 56.287 0.000 0.000 0.948 85 K CB -0.344 32.156 32.500 0.000 0.000 0.728 85 K HN 0.566 nan 8.250 nan 0.000 0.448 86 E N 1.697 121.897 120.200 -0.000 0.000 2.112 86 E HA -0.073 4.288 4.350 0.018 0.000 0.190 86 E C 2.180 178.780 176.600 0.000 0.000 0.979 86 E CA 1.018 57.418 56.400 0.000 0.000 0.814 86 E CB -0.379 29.321 29.700 0.000 0.000 0.762 86 E HN 0.359 nan 8.360 nan 0.000 0.460 87 A N 1.951 124.772 122.820 0.000 0.000 1.917 87 A HA -0.282 4.049 4.320 0.018 0.000 0.219 87 A C 2.268 179.854 177.584 0.002 0.000 1.182 87 A CA 2.027 54.064 52.037 0.000 0.000 0.633 87 A CB -0.712 18.286 19.000 -0.002 0.000 0.819 87 A HN 0.294 nan 8.150 nan 0.000 0.448 88 Q N -0.994 118.807 119.800 0.002 0.000 2.119 88 Q HA -0.071 4.280 4.340 0.018 0.000 0.201 88 Q C 2.436 178.438 176.000 0.003 0.000 0.972 88 Q CA 1.188 56.993 55.803 0.003 0.000 0.847 88 Q CB -0.356 28.384 28.738 0.003 0.000 0.903 88 Q HN 0.717 nan 8.270 nan 0.000 0.433 89 A N 1.122 123.943 122.820 0.002 0.000 1.877 89 A HA -0.134 4.197 4.320 0.018 0.000 0.216 89 A C 2.301 179.885 177.584 0.000 0.000 1.186 89 A CA 1.566 53.604 52.037 0.001 0.000 0.620 89 A CB -0.820 18.180 19.000 -0.000 0.000 0.822 89 A HN 0.400 nan 8.150 nan 0.000 0.443 90 A N 0.021 122.842 122.820 0.001 0.000 1.865 90 A HA 0.087 4.418 4.320 0.018 0.000 0.217 90 A C 2.553 180.139 177.584 0.003 0.000 1.191 90 A CA 2.461 54.499 52.037 0.001 0.000 0.623 90 A CB -1.212 17.789 19.000 0.002 0.000 0.826 90 A HN 1.150 nan 8.150 nan 0.000 0.444 91 A N -0.766 122.057 122.820 0.005 0.000 1.908 91 A HA -0.211 4.120 4.320 0.018 0.000 0.218 91 A C 2.019 179.606 177.584 0.006 0.000 1.181 91 A CA 1.852 53.894 52.037 0.008 0.000 0.627 91 A CB -0.532 18.474 19.000 0.009 0.000 0.818 91 A HN 0.514 nan 8.150 nan 0.000 0.445 92 E N -0.220 119.983 120.200 0.004 0.000 2.058 92 E HA -0.242 4.119 4.350 0.018 0.000 0.194 92 E C 2.181 178.781 176.600 -0.002 0.000 0.997 92 E CA 1.569 57.970 56.400 0.003 0.000 0.801 92 E CB -0.399 29.303 29.700 0.003 0.000 0.746 92 E HN 0.779 nan 8.360 nan 0.000 0.450 93 Q N 0.150 119.949 119.800 -0.003 0.000 2.268 93 Q HA -0.154 4.197 4.340 0.018 0.000 0.210 93 Q C 2.320 178.312 176.000 -0.012 0.000 0.988 93 Q CA 0.855 56.654 55.803 -0.007 0.000 0.883 93 Q CB -0.195 28.539 28.738 -0.007 0.000 0.911 93 Q HN 0.296 nan 8.270 nan 0.000 0.430 94 L N 0.325 121.542 121.223 -0.010 0.000 2.191 94 L HA -0.201 4.150 4.340 0.018 0.000 0.212 94 L C 2.120 178.969 176.870 -0.034 0.000 1.103 94 L CA 0.956 55.785 54.840 -0.017 0.000 0.769 94 L CB -0.380 41.675 42.059 -0.007 0.000 0.908 94 L HN 0.169 nan 8.230 nan 0.000 0.438 95 K N -0.010 120.375 120.400 -0.026 0.000 2.089 95 K HA -0.229 4.102 4.320 0.018 0.000 0.210 95 K C 2.083 178.653 176.600 -0.050 0.000 1.048 95 K CA 2.151 58.419 56.287 -0.032 0.000 0.926 95 K CB -0.473 32.021 32.500 -0.011 0.000 0.714 95 K HN 0.513 nan 8.250 nan 0.000 0.448 96 T N -1.754 112.775 114.554 -0.042 0.000 2.962 96 T HA -0.068 4.293 4.350 0.018 0.000 0.270 96 T C 1.921 176.580 174.700 -0.068 0.000 1.088 96 T CA 1.510 63.583 62.100 -0.044 0.000 1.127 96 T CB -0.324 68.525 68.868 -0.030 0.000 0.883 96 T HN 0.078 nan 8.240 nan 0.000 0.493 97 T N 1.424 115.929 114.554 -0.081 0.000 2.809 97 T HA -0.044 4.317 4.350 0.018 0.000 0.260 97 T C 2.359 176.943 174.700 -0.193 0.000 1.039 97 T CA 1.084 63.117 62.100 -0.113 0.000 1.141 97 T CB -0.881 67.929 68.868 -0.097 0.000 0.869 97 T HN 0.521 nan 8.240 nan 0.000 0.437 98 C N 2.039 121.208 119.300 -0.220 0.000 2.385 98 C HA -0.152 4.319 4.460 0.018 0.000 0.275 98 C C 2.626 177.262 174.990 -0.591 0.000 1.207 98 C CA 0.947 59.719 59.018 -0.410 0.000 1.760 98 C CB -1.560 26.023 27.740 -0.261 0.000 2.051 98 C HN 0.647 nan 8.230 nan 0.000 0.467 99 N N 0.712 119.257 118.700 -0.258 0.000 2.333 99 N HA 0.033 4.784 4.740 0.018 0.000 0.178 99 N C 1.905 177.381 175.510 -0.058 0.000 1.018 99 N CA 0.913 53.905 53.050 -0.098 0.000 0.882 99 N CB -0.205 38.265 38.487 -0.029 0.000 0.984 99 N HN 0.516 nan 8.380 nan 0.000 0.434 100 A N 0.636 123.405 122.820 -0.084 0.000 1.877 100 A HA -0.203 4.128 4.320 0.018 0.000 0.216 100 A C 2.492 180.047 177.584 -0.049 0.000 1.186 100 A CA 1.212 53.214 52.037 -0.059 0.000 0.620 100 A CB -1.232 17.733 19.000 -0.059 0.000 0.822 100 A HN 0.540 nan 8.150 nan 0.000 0.443 101 C N -0.591 118.661 119.300 -0.080 0.000 2.429 101 C HA -0.134 4.337 4.460 0.018 0.000 0.277 101 C C 2.555 177.643 174.990 0.163 0.000 1.262 101 C CA 1.477 60.514 59.018 0.032 0.000 1.733 101 C CB -1.703 25.981 27.740 -0.094 0.000 2.010 101 C HN 0.734 nan 8.230 nan 0.000 0.483 102 H N -0.669 118.424 119.070 0.037 0.000 2.319 102 H HA -0.177 4.389 4.556 0.017 0.000 0.299 102 H C 2.410 177.740 175.328 0.003 0.000 1.092 102 H CA 1.744 57.819 56.048 0.045 0.000 1.302 102 H CB -0.115 29.666 29.762 0.032 0.000 1.373 102 H HN 0.420 nan 8.280 nan 0.000 0.497 103 Q N 0.940 120.798 119.800 0.097 0.000 2.045 103 Q HA -0.187 4.164 4.340 0.018 0.000 0.206 103 Q C 2.220 178.185 176.000 -0.058 0.000 0.991 103 Q CA 2.126 57.935 55.803 0.011 0.000 0.851 103 Q CB -0.023 28.705 28.738 -0.017 0.000 0.911 103 Q HN 0.616 nan 8.270 nan 0.000 0.418 104 K N -2.274 118.028 120.400 -0.164 0.000 2.262 104 K HA -0.028 4.303 4.320 0.018 0.000 0.200 104 K C 1.089 177.400 176.600 -0.482 0.000 1.049 104 K CA 1.141 57.190 56.287 -0.396 0.000 0.979 104 K CB 0.013 32.158 32.500 -0.592 0.000 0.773 104 K HN 0.248 nan 8.250 nan 0.000 0.474 105 Y N 0.756 121.117 120.300 0.102 0.000 2.426 105 Y HA 0.282 4.842 4.550 0.015 0.000 0.249 105 Y C 1.244 177.187 175.900 0.071 0.000 1.103 105 Y CA -1.039 57.119 58.100 0.097 0.000 1.256 105 Y CB 0.771 39.348 38.460 0.194 0.000 1.208 105 Y HN -0.065 nan 8.280 nan 0.000 0.519 106 R N 0.000 120.614 120.500 0.190 0.000 2.786 106 R HA 0.000 4.351 4.340 0.018 0.000 0.208 106 R CA 0.000 56.153 56.100 0.088 0.000 0.921 106 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535