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 3glw_1_A DATA FIRST_RESID 4 DATA SEQUENCE RKAVIKNADM SEEMQQDAVD CATQALEKYN IEKDIAAYIK KEFDKKYNPT DATA SEQUENCE WHCIVGRNFG SYVTHETRHF IYFYLGQVAI LLFKSG 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.331 176.300 0.052 0.000 0.893 4 R CA 0.000 56.127 56.100 0.046 0.000 0.921 4 R CB 0.000 30.327 30.300 0.045 0.000 0.687 5 K N 1.865 122.299 120.400 0.055 0.000 2.118 5 K HA 0.692 5.097 4.320 0.142 0.000 0.267 5 K C -0.233 176.416 176.600 0.082 0.000 0.991 5 K CA -0.228 56.092 56.287 0.055 0.000 0.916 5 K CB 1.646 34.171 32.500 0.042 0.000 1.041 5 K HN 0.640 nan 8.250 nan 0.000 0.455 6 A N 2.399 125.264 122.820 0.075 0.000 2.328 6 A HA 0.348 4.754 4.320 0.142 0.000 0.284 6 A C -0.684 176.959 177.584 0.098 0.000 1.160 6 A CA -0.578 51.526 52.037 0.113 0.000 0.818 6 A CB 0.560 19.591 19.000 0.050 0.000 1.087 6 A HN 0.447 nan 8.150 nan 0.000 0.504 7 V N 4.632 124.633 119.914 0.146 0.000 2.394 7 V HA 0.232 4.437 4.120 0.142 0.000 0.282 7 V C 0.117 176.304 176.094 0.155 0.000 1.031 7 V CA -0.382 61.980 62.300 0.103 0.000 0.881 7 V CB 1.255 33.102 31.823 0.040 0.000 0.982 7 V HN 0.700 nan 8.190 nan 0.000 0.451 8 I N 5.822 126.460 120.570 0.113 0.000 2.337 8 I HA 0.277 4.533 4.170 0.142 0.000 0.291 8 I C 0.973 177.184 176.117 0.157 0.000 1.046 8 I CA -0.307 61.087 61.300 0.156 0.000 1.324 8 I CB 1.221 39.275 38.000 0.090 0.000 1.409 8 I HN 0.693 nan 8.210 nan 0.000 0.494 9 K N 4.160 124.691 120.400 0.219 0.000 2.056 9 K HA 0.091 4.496 4.320 0.142 0.000 0.205 9 K C 0.525 177.302 176.600 0.294 0.000 1.035 9 K CA 0.888 57.322 56.287 0.245 0.000 0.955 9 K CB -0.086 32.633 32.500 0.365 0.000 0.769 9 K HN 0.427 nan 8.250 nan 0.000 0.447 10 N N -0.235 118.734 118.700 0.449 0.000 2.296 10 N HA 0.424 5.250 4.740 0.142 0.000 0.294 10 N C -1.967 173.847 175.510 0.507 0.000 1.033 10 N CA -0.320 52.967 53.050 0.394 0.000 0.839 10 N CB 1.907 40.605 38.487 0.350 0.000 1.395 10 N HN 0.156 nan 8.380 nan 0.000 0.479 11 A N 1.694 124.719 122.820 0.342 0.000 2.401 11 A HA 0.559 4.965 4.320 0.142 0.000 0.310 11 A C -1.353 176.373 177.584 0.236 0.000 1.075 11 A CA -0.540 51.709 52.037 0.352 0.000 0.746 11 A CB 1.212 20.340 19.000 0.213 0.000 1.277 11 A HN 0.623 nan 8.150 nan 0.000 0.425 12 D N 1.368 121.921 120.400 0.255 0.000 2.405 12 D HA 0.499 5.225 4.640 0.142 0.000 0.264 12 D C -0.903 175.447 176.300 0.084 0.000 1.240 12 D CA 0.134 54.197 54.000 0.105 0.000 0.893 12 D CB 0.159 40.988 40.800 0.047 0.000 1.198 12 D HN 0.554 nan 8.370 nan 0.000 0.514 13 M N 1.772 121.413 119.600 0.069 0.000 2.413 13 M HA 0.321 4.887 4.480 0.142 0.000 0.287 13 M C -0.944 175.361 176.300 0.008 0.000 1.186 13 M CA -0.656 54.668 55.300 0.041 0.000 0.927 13 M CB 2.108 34.774 32.600 0.110 0.000 1.715 13 M HN 0.079 nan 8.290 nan 0.000 0.478 14 S N 2.906 118.586 115.700 -0.032 0.000 2.784 14 S HA -0.057 4.499 4.470 0.142 0.000 0.322 14 S C 0.985 175.591 174.600 0.010 0.000 1.234 14 S CA 0.581 58.773 58.200 -0.013 0.000 1.064 14 S CB 0.261 63.451 63.200 -0.018 0.000 0.787 14 S HN 0.901 nan 8.310 nan 0.000 0.506 15 E N 3.496 123.705 120.200 0.014 0.000 2.065 15 E HA -0.265 4.171 4.350 0.142 0.000 0.201 15 E C 1.729 178.337 176.600 0.013 0.000 1.016 15 E CA 2.108 58.516 56.400 0.014 0.000 0.818 15 E CB -0.279 29.429 29.700 0.013 0.000 0.749 15 E HN 0.985 nan 8.360 nan 0.000 0.453 16 E N 0.480 120.693 120.200 0.021 0.000 2.013 16 E HA -0.235 4.200 4.350 0.142 0.000 0.202 16 E C 2.231 178.854 176.600 0.038 0.000 1.018 16 E CA 1.648 58.065 56.400 0.029 0.000 0.834 16 E CB -0.245 29.481 29.700 0.043 0.000 0.770 16 E HN 0.140 nan 8.360 nan 0.000 0.459 17 M N 0.257 119.881 119.600 0.041 0.000 2.124 17 M HA -0.373 4.192 4.480 0.142 0.000 0.253 17 M C 2.340 178.681 176.300 0.070 0.000 1.077 17 M CA 2.094 57.406 55.300 0.019 0.000 1.085 17 M CB -0.312 32.233 32.600 -0.091 0.000 1.320 17 M HN 0.302 nan 8.290 nan 0.000 0.404 18 Q N -0.770 119.053 119.800 0.038 0.000 2.133 18 Q HA -0.301 4.124 4.340 0.142 0.000 0.208 18 Q C 1.995 177.963 176.000 -0.052 0.000 0.991 18 Q CA 2.091 57.892 55.803 -0.002 0.000 0.867 18 Q CB -0.292 28.439 28.738 -0.012 0.000 0.911 18 Q HN 0.529 nan 8.270 nan 0.000 0.417 19 Q N 1.079 120.865 119.800 -0.022 0.000 1.965 19 Q HA -0.157 4.269 4.340 0.142 0.000 0.200 19 Q C 1.508 177.507 176.000 -0.001 0.000 0.981 19 Q CA 1.644 57.428 55.803 -0.033 0.000 0.834 19 Q CB -0.420 28.310 28.738 -0.013 0.000 0.900 19 Q HN 0.291 nan 8.270 nan 0.000 0.426 20 D N -0.182 120.242 120.400 0.040 0.000 2.303 20 D HA -0.333 4.392 4.640 0.142 0.000 0.190 20 D C 1.570 177.972 176.300 0.170 0.000 1.011 20 D CA 2.125 56.165 54.000 0.066 0.000 0.860 20 D CB -0.226 40.593 40.800 0.031 0.000 0.961 20 D HN 0.420 nan 8.370 nan 0.000 0.453 21 A N 0.857 123.862 122.820 0.309 0.000 1.859 21 A HA -0.236 4.170 4.320 0.142 0.000 0.218 21 A C 2.640 180.251 177.584 0.044 0.000 1.209 21 A CA 2.814 55.007 52.037 0.259 0.000 0.639 21 A CB -1.119 17.933 19.000 0.087 0.000 0.835 21 A HN 0.206 nan 8.150 nan 0.000 0.450 22 V N 0.560 120.352 119.914 -0.203 0.000 2.324 22 V HA -0.314 3.892 4.120 0.142 0.000 0.250 22 V C 2.170 178.249 176.094 -0.026 0.000 1.060 22 V CA 2.358 64.488 62.300 -0.284 0.000 1.042 22 V CB -1.087 30.540 31.823 -0.326 0.000 0.650 22 V HN 0.498 nan 8.190 nan 0.000 0.450 23 D N -0.333 120.077 120.400 0.017 0.000 2.077 23 D HA -0.182 4.543 4.640 0.142 0.000 0.193 23 D C 2.161 178.538 176.300 0.129 0.000 0.989 23 D CA 1.915 55.952 54.000 0.061 0.000 0.831 23 D CB -0.643 40.185 40.800 0.047 0.000 0.979 23 D HN 0.514 nan 8.370 nan 0.000 0.449 24 C N 1.049 120.448 119.300 0.165 0.000 2.400 24 C HA -0.016 4.529 4.460 0.142 0.000 0.291 24 C C 2.617 177.792 174.990 0.308 0.000 1.372 24 C CA 1.101 60.259 59.018 0.233 0.000 1.800 24 C CB -1.196 26.662 27.740 0.196 0.000 1.869 24 C HN 0.304 nan 8.230 nan 0.000 0.533 25 A N 0.182 123.149 122.820 0.246 0.000 1.878 25 A HA -0.007 4.399 4.320 0.142 0.000 0.213 25 A C 2.313 180.014 177.584 0.196 0.000 1.192 25 A CA 1.890 54.081 52.037 0.256 0.000 0.619 25 A CB -1.224 17.987 19.000 0.353 0.000 0.837 25 A HN 0.611 nan 8.150 nan 0.000 0.446 26 T N -0.250 114.396 114.554 0.153 0.000 2.699 26 T HA -0.268 4.168 4.350 0.142 0.000 0.268 26 T C 1.953 176.698 174.700 0.075 0.000 1.036 26 T CA 1.827 63.986 62.100 0.098 0.000 1.147 26 T CB -0.411 68.499 68.868 0.071 0.000 0.862 26 T HN 0.555 nan 8.240 nan 0.000 0.446 27 Q N 1.108 120.973 119.800 0.109 0.000 1.993 27 Q HA 0.043 4.468 4.340 0.142 0.000 0.202 27 Q C 2.870 178.835 176.000 -0.058 0.000 0.984 27 Q CA 1.563 57.398 55.803 0.055 0.000 0.837 27 Q CB -0.607 28.235 28.738 0.173 0.000 0.902 27 Q HN 0.627 nan 8.270 nan 0.000 0.423 28 A N 0.319 123.174 122.820 0.059 0.000 1.997 28 A HA -0.220 4.185 4.320 0.142 0.000 0.221 28 A C 1.987 179.589 177.584 0.028 0.000 1.172 28 A CA 1.445 53.486 52.037 0.006 0.000 0.645 28 A CB -0.652 18.589 19.000 0.402 0.000 0.813 28 A HN 0.362 nan 8.150 nan 0.000 0.454 29 L N -1.124 120.120 121.223 0.036 0.000 2.341 29 L HA -0.056 4.369 4.340 0.142 0.000 0.214 29 L C 2.405 179.257 176.870 -0.031 0.000 1.115 29 L CA 0.871 55.725 54.840 0.022 0.000 0.820 29 L CB -0.166 41.915 42.059 0.037 0.000 0.944 29 L HN 0.467 nan 8.230 nan 0.000 0.452 30 E N -0.396 119.762 120.200 -0.070 0.000 2.006 30 E HA -0.232 4.204 4.350 0.142 0.000 0.192 30 E C 1.998 178.474 176.600 -0.207 0.000 0.993 30 E CA 0.989 57.320 56.400 -0.114 0.000 0.808 30 E CB 0.041 29.675 29.700 -0.110 0.000 0.764 30 E HN 0.163 nan 8.360 nan 0.000 0.449 31 K N 0.056 120.241 120.400 -0.358 0.000 2.000 31 K HA -0.128 4.277 4.320 0.142 0.000 0.218 31 K C 0.199 176.432 176.600 -0.613 0.000 1.053 31 K CA 1.511 57.379 56.287 -0.699 0.000 0.946 31 K CB -0.341 31.387 32.500 -1.287 0.000 0.723 31 K HN 0.073 nan 8.250 nan 0.000 0.446 32 Y N -0.923 119.306 120.300 -0.119 0.000 2.468 32 Y HA 0.305 4.939 4.550 0.141 0.000 0.342 32 Y C 0.650 176.518 175.900 -0.054 0.000 1.021 32 Y CA -0.861 57.191 58.100 -0.080 0.000 1.079 32 Y CB 1.930 40.344 38.460 -0.077 0.000 1.226 32 Y HN 0.017 nan 8.280 nan 0.000 0.460 33 N N 0.589 119.362 118.700 0.120 0.000 2.499 33 N HA 0.139 4.964 4.740 0.142 0.000 0.182 33 N C -0.464 175.072 175.510 0.044 0.000 1.034 33 N CA 0.023 53.105 53.050 0.054 0.000 0.882 33 N CB 0.454 38.958 38.487 0.028 0.000 1.125 33 N HN 0.305 nan 8.380 nan 0.000 0.436 34 I N 2.061 122.660 120.570 0.049 0.000 2.634 34 I HA 0.010 4.266 4.170 0.142 0.000 0.284 34 I C 1.165 177.280 176.117 -0.004 0.000 1.124 34 I CA 0.325 61.634 61.300 0.014 0.000 1.417 34 I CB 0.655 38.657 38.000 0.004 0.000 1.396 34 I HN 0.102 nan 8.210 nan 0.000 0.571 35 E N 4.375 124.559 120.200 -0.026 0.000 2.077 35 E HA -0.204 4.231 4.350 0.142 0.000 0.193 35 E C 1.885 178.444 176.600 -0.068 0.000 0.989 35 E CA 1.514 57.885 56.400 -0.048 0.000 0.800 35 E CB -0.117 29.543 29.700 -0.067 0.000 0.746 35 E HN 0.623 nan 8.360 nan 0.000 0.452 36 K N 0.879 121.236 120.400 -0.072 0.000 2.063 36 K HA -0.203 4.202 4.320 0.142 0.000 0.208 36 K C 1.233 177.763 176.600 -0.116 0.000 1.048 36 K CA 1.727 57.962 56.287 -0.085 0.000 0.928 36 K CB -0.346 32.111 32.500 -0.070 0.000 0.713 36 K HN 0.034 nan 8.250 nan 0.000 0.442 37 D N 1.882 122.194 120.400 -0.147 0.000 2.087 37 D HA -0.146 4.580 4.640 0.142 0.000 0.192 37 D C 2.257 178.382 176.300 -0.292 0.000 0.993 37 D CA 1.517 55.328 54.000 -0.316 0.000 0.828 37 D CB -0.421 40.148 40.800 -0.385 0.000 0.968 37 D HN 0.265 nan 8.370 nan 0.000 0.448 38 I N 1.613 122.117 120.570 -0.109 0.000 2.091 38 I HA -0.346 3.910 4.170 0.142 0.000 0.240 38 I C 2.647 178.783 176.117 0.031 0.000 1.046 38 I CA 1.593 62.912 61.300 0.031 0.000 1.306 38 I CB -0.622 37.406 38.000 0.046 0.000 1.018 38 I HN -0.055 nan 8.210 nan 0.000 0.404 39 A N 0.700 123.498 122.820 -0.037 0.000 1.940 39 A HA -0.154 4.251 4.320 0.142 0.000 0.219 39 A C 2.562 180.113 177.584 -0.055 0.000 1.176 39 A CA 2.057 54.061 52.037 -0.055 0.000 0.631 39 A CB -0.806 18.141 19.000 -0.087 0.000 0.814 39 A HN 0.510 nan 8.150 nan 0.000 0.446 40 A N -1.323 121.451 122.820 -0.077 0.000 1.877 40 A HA -0.114 4.291 4.320 0.142 0.000 0.216 40 A C 2.115 179.675 177.584 -0.040 0.000 1.186 40 A CA 1.714 53.702 52.037 -0.082 0.000 0.620 40 A CB -0.907 18.016 19.000 -0.129 0.000 0.822 40 A HN 0.733 nan 8.150 nan 0.000 0.443 41 Y N 0.773 120.975 120.300 -0.163 0.000 2.081 41 Y HA -0.262 4.371 4.550 0.139 0.000 0.280 41 Y C 2.001 177.903 175.900 0.003 0.000 1.163 41 Y CA 2.049 60.117 58.100 -0.054 0.000 1.135 41 Y CB -0.374 38.115 38.460 0.049 0.000 0.970 41 Y HN 0.293 nan 8.280 nan 0.000 0.498 42 I N -0.227 120.292 120.570 -0.085 0.000 2.353 42 I HA -0.230 4.025 4.170 0.142 0.000 0.248 42 I C 2.605 178.621 176.117 -0.168 0.000 1.119 42 I CA 1.079 62.276 61.300 -0.171 0.000 1.417 42 I CB -0.520 37.436 38.000 -0.074 0.000 1.078 42 I HN 0.125 nan 8.210 nan 0.000 0.421 43 K N 2.058 122.380 120.400 -0.130 0.000 1.991 43 K HA -0.235 4.170 4.320 0.142 0.000 0.212 43 K C 2.066 178.630 176.600 -0.060 0.000 1.049 43 K CA 1.886 58.120 56.287 -0.089 0.000 0.932 43 K CB -0.171 32.286 32.500 -0.071 0.000 0.717 43 K HN 0.211 nan 8.250 nan 0.000 0.441 44 K N 0.542 120.895 120.400 -0.078 0.000 2.044 44 K HA -0.176 4.229 4.320 0.142 0.000 0.210 44 K C 2.115 178.659 176.600 -0.094 0.000 1.049 44 K CA 1.591 57.837 56.287 -0.069 0.000 0.927 44 K CB -0.106 32.358 32.500 -0.059 0.000 0.713 44 K HN 0.157 nan 8.250 nan 0.000 0.443 45 E N 0.275 120.368 120.200 -0.178 0.000 2.048 45 E HA -0.209 4.227 4.350 0.142 0.000 0.202 45 E C 1.980 178.512 176.600 -0.114 0.000 1.021 45 E CA 1.589 57.875 56.400 -0.190 0.000 0.825 45 E CB -0.340 29.206 29.700 -0.257 0.000 0.756 45 E HN 0.223 nan 8.360 nan 0.000 0.454 46 F N 1.575 121.326 119.950 -0.332 0.000 2.206 46 F HA -0.105 4.511 4.527 0.149 0.000 0.298 46 F C 2.151 177.807 175.800 -0.240 0.000 1.090 46 F CA 1.010 58.741 58.000 -0.449 0.000 1.323 46 F CB -0.220 38.100 39.000 -1.132 0.000 1.028 46 F HN -0.006 nan 8.300 nan 0.000 0.492 47 D N 0.056 120.505 120.400 0.082 0.000 2.182 47 D HA -0.192 4.533 4.640 0.142 0.000 0.201 47 D C 2.168 178.497 176.300 0.048 0.000 0.986 47 D CA 1.023 55.119 54.000 0.161 0.000 0.847 47 D CB -0.211 40.654 40.800 0.109 0.000 0.942 47 D HN 0.284 nan 8.370 nan 0.000 0.467 48 K N 1.113 121.490 120.400 -0.038 0.000 1.968 48 K HA -0.127 4.278 4.320 0.142 0.000 0.215 48 K C 2.076 178.577 176.600 -0.165 0.000 1.040 48 K CA 0.979 57.211 56.287 -0.091 0.000 0.959 48 K CB 0.125 32.555 32.500 -0.117 0.000 0.740 48 K HN -0.110 nan 8.250 nan 0.000 0.443 49 K N -0.579 119.633 120.400 -0.312 0.000 1.987 49 K HA -0.158 4.247 4.320 0.142 0.000 0.216 49 K C 0.480 176.703 176.600 -0.627 0.000 1.051 49 K CA 1.627 57.564 56.287 -0.585 0.000 0.942 49 K CB -0.245 31.696 32.500 -0.932 0.000 0.722 49 K HN 0.145 nan 8.250 nan 0.000 0.444 50 Y N 0.545 120.744 120.300 -0.168 0.000 2.496 50 Y HA 0.235 4.870 4.550 0.142 0.000 0.331 50 Y C 0.227 176.255 175.900 0.213 0.000 1.140 50 Y CA -1.522 56.616 58.100 0.064 0.000 1.166 50 Y CB 0.417 39.004 38.460 0.210 0.000 1.249 50 Y HN 0.002 nan 8.280 nan 0.000 0.479 51 N N 1.768 120.694 118.700 0.376 0.000 2.288 51 N HA 0.218 5.043 4.740 0.142 0.000 0.237 51 N C -2.765 172.918 175.510 0.290 0.000 1.311 51 N CA -1.156 52.032 53.050 0.231 0.000 0.909 51 N CB -0.227 38.335 38.487 0.125 0.000 1.167 51 N HN 0.324 nan 8.380 nan 0.000 0.476 52 P HA 0.008 nan 4.420 nan 0.000 0.266 52 P C -0.880 176.385 177.300 -0.059 0.000 1.193 52 P CA 0.491 63.629 63.100 0.065 0.000 0.770 52 P CB 0.453 32.162 31.700 0.015 0.000 0.836 53 T N 2.860 117.299 114.554 -0.191 0.000 2.930 53 T HA 0.277 4.713 4.350 0.142 0.000 0.313 53 T C -1.042 173.400 174.700 -0.429 0.000 1.019 53 T CA -0.275 61.703 62.100 -0.203 0.000 1.004 53 T CB 0.010 68.766 68.868 -0.186 0.000 0.987 53 T HN 0.219 nan 8.240 nan 0.000 0.456 54 W N 3.548 124.642 121.300 -0.344 0.000 2.313 54 W HA 0.440 5.182 4.660 0.137 0.000 0.328 54 W C 0.792 176.893 176.519 -0.698 0.000 1.197 54 W CA -0.523 56.589 57.345 -0.388 0.000 1.235 54 W CB 0.590 29.951 29.460 -0.166 0.000 1.158 54 W HN 0.551 nan 8.180 nan 0.000 0.578 55 H N 1.849 120.716 119.070 -0.337 0.000 2.538 55 H HA 0.464 5.105 4.556 0.141 0.000 0.353 55 H C -0.859 174.268 175.328 -0.335 0.000 1.109 55 H CA -0.993 54.825 56.048 -0.384 0.000 1.192 55 H CB 1.965 31.399 29.762 -0.546 0.000 1.555 55 H HN 0.339 nan 8.280 nan 0.000 0.518 56 C N 5.388 124.648 119.300 -0.066 0.000 2.417 56 C HA 0.572 5.117 4.460 0.142 0.000 0.324 56 C C -0.414 174.545 174.990 -0.051 0.000 1.240 56 C CA -0.443 58.537 59.018 -0.063 0.000 1.632 56 C CB -0.460 27.224 27.740 -0.093 0.000 2.241 56 C HN 0.661 nan 8.230 nan 0.000 0.499 57 I N 6.222 126.764 120.570 -0.048 0.000 2.509 57 I HA 0.587 4.843 4.170 0.142 0.000 0.293 57 I C -0.592 175.392 176.117 -0.221 0.000 1.020 57 I CA -0.507 60.687 61.300 -0.177 0.000 1.088 57 I CB 1.683 39.527 38.000 -0.259 0.000 1.267 57 I HN 0.331 nan 8.210 nan 0.000 0.430 58 V N 3.939 123.684 119.914 -0.282 0.000 2.638 58 V HA 0.979 5.184 4.120 0.142 0.000 0.306 58 V C 0.275 176.223 176.094 -0.243 0.000 1.052 58 V CA -0.276 61.896 62.300 -0.212 0.000 0.885 58 V CB 1.633 33.377 31.823 -0.132 0.000 0.999 58 V HN 1.113 nan 8.190 nan 0.000 0.424 59 G N 3.895 112.641 108.800 -0.089 0.000 2.393 59 G HA2 0.405 4.450 3.960 0.142 0.000 0.264 59 G HA3 0.405 4.450 3.960 0.142 0.000 0.264 59 G C -0.645 174.316 174.900 0.103 0.000 1.221 59 G CA -0.483 44.614 45.100 -0.005 0.000 0.912 59 G HN 0.525 nan 8.290 nan 0.000 0.483 60 R N -0.576 119.992 120.500 0.113 0.000 2.549 60 R HA 0.398 4.823 4.340 0.142 0.000 0.344 60 R C -0.253 176.117 176.300 0.117 0.000 0.979 60 R CA -0.159 55.976 56.100 0.058 0.000 1.140 60 R CB 0.820 31.127 30.300 0.011 0.000 1.377 60 R HN 0.240 nan 8.270 nan 0.000 0.541 61 N N 1.210 120.042 118.700 0.220 0.000 2.932 61 N HA 0.245 5.071 4.740 0.142 0.000 0.242 61 N C -1.993 173.707 175.510 0.316 0.000 1.351 61 N CA -0.648 52.514 53.050 0.187 0.000 0.785 61 N CB 0.869 39.426 38.487 0.117 0.000 1.501 61 N HN 0.131 nan 8.380 nan 0.000 0.584 62 F N -0.009 119.976 119.950 0.059 0.000 2.725 62 F HA 0.798 5.330 4.527 0.009 0.000 0.311 62 F C -0.413 175.431 175.800 0.072 0.000 1.121 62 F CA -0.873 57.161 58.000 0.057 0.000 0.978 62 F CB 0.469 39.500 39.000 0.051 0.000 1.274 62 F HN 0.194 nan 8.300 nan 0.000 0.440 63 G N 0.353 109.159 108.800 0.010 0.000 3.042 63 G HA2 0.796 4.841 3.960 0.142 0.000 0.278 63 G HA3 0.796 4.841 3.960 0.142 0.000 0.278 63 G C -1.565 173.420 174.900 0.141 0.000 1.371 63 G CA -0.699 44.358 45.100 -0.072 0.000 1.009 63 G HN 1.669 nan 8.290 nan 0.000 0.523 64 S N -1.693 114.063 115.700 0.093 0.000 2.543 64 S HA 0.596 5.151 4.470 0.142 0.000 0.274 64 S C -2.296 172.411 174.600 0.178 0.000 1.149 64 S CA -0.682 57.616 58.200 0.165 0.000 0.866 64 S CB 1.863 65.197 63.200 0.223 0.000 1.111 64 S HN 1.130 nan 8.310 nan 0.000 0.457 65 Y N 2.664 122.959 120.300 -0.009 0.000 2.322 65 Y HA 0.647 5.279 4.550 0.137 0.000 0.324 65 Y C -0.830 175.027 175.900 -0.072 0.000 1.027 65 Y CA -0.456 57.616 58.100 -0.048 0.000 1.179 65 Y CB 1.601 40.036 38.460 -0.041 0.000 1.136 65 Y HN 1.203 nan 8.280 nan 0.000 0.449 66 V N 2.681 122.335 119.914 -0.432 0.000 3.087 66 V HA 0.817 5.023 4.120 0.142 0.000 0.306 66 V C -1.373 174.423 176.094 -0.497 0.000 1.187 66 V CA -0.425 61.613 62.300 -0.437 0.000 0.999 66 V CB 2.240 33.718 31.823 -0.576 0.000 1.049 66 V HN 0.652 nan 8.190 nan 0.000 0.431 67 T N 5.264 119.590 114.554 -0.379 0.000 2.807 67 T HA 0.689 5.125 4.350 0.142 0.000 0.279 67 T C -0.810 173.830 174.700 -0.101 0.000 0.993 67 T CA -0.226 61.701 62.100 -0.288 0.000 0.970 67 T CB 0.432 69.162 68.868 -0.229 0.000 0.950 67 T HN 1.160 nan 8.240 nan 0.000 0.441 68 H N 0.840 119.873 119.070 -0.062 0.000 2.821 68 H HA 0.500 5.141 4.556 0.141 0.000 0.373 68 H C -0.971 174.399 175.328 0.070 0.000 1.165 68 H CA -0.960 55.153 56.048 0.109 0.000 1.154 68 H CB 1.494 31.394 29.762 0.230 0.000 1.765 68 H HN 0.463 nan 8.280 nan 0.000 0.549 69 E N 1.391 121.763 120.200 0.287 0.000 2.392 69 E HA -0.015 4.421 4.350 0.142 0.000 0.264 69 E C 0.010 176.894 176.600 0.473 0.000 1.024 69 E CA -0.077 56.465 56.400 0.236 0.000 0.903 69 E CB 0.822 30.580 29.700 0.097 0.000 0.963 69 E HN 0.508 nan 8.360 nan 0.000 0.432 70 T N 3.181 117.901 114.554 0.277 0.000 2.822 70 T HA -0.121 4.314 4.350 0.142 0.000 0.288 70 T C 0.628 175.453 174.700 0.207 0.000 0.991 70 T CA 0.444 62.689 62.100 0.242 0.000 1.176 70 T CB -0.036 68.901 68.868 0.115 0.000 0.951 70 T HN 0.567 nan 8.240 nan 0.000 0.526 71 R N 2.659 123.229 120.500 0.116 0.000 3.408 71 R HA -0.122 4.303 4.340 0.142 0.000 0.494 71 R C -0.373 175.758 176.300 -0.282 0.000 0.800 71 R CA 1.324 57.349 56.100 -0.124 0.000 1.331 71 R CB -2.296 27.854 30.300 -0.250 0.000 2.035 71 R HN 0.922 nan 8.270 nan 0.000 0.464 72 H N -1.199 117.939 119.070 0.113 0.000 2.591 72 H HA 0.443 5.083 4.556 0.141 0.000 0.241 72 H C -0.802 174.567 175.328 0.069 0.000 1.292 72 H CA -0.083 56.023 56.048 0.096 0.000 1.022 72 H CB 0.315 30.005 29.762 -0.120 0.000 1.875 72 H HN 0.145 nan 8.280 nan 0.000 0.570 73 F N 1.276 121.153 119.950 -0.122 0.000 2.569 73 F HA 0.608 5.220 4.527 0.142 0.000 0.312 73 F C -1.897 173.930 175.800 0.046 0.000 1.109 73 F CA -1.277 56.626 58.000 -0.163 0.000 0.919 73 F CB 1.584 40.027 39.000 -0.928 0.000 1.211 73 F HN 0.088 nan 8.300 nan 0.000 0.446 74 I N 6.086 126.449 120.570 -0.345 0.000 2.775 74 I HA 0.498 4.753 4.170 0.142 0.000 0.295 74 I C -2.482 173.562 176.117 -0.121 0.000 1.287 74 I CA -0.707 60.588 61.300 -0.008 0.000 1.029 74 I CB 2.288 40.407 38.000 0.199 0.000 1.282 74 I HN 0.743 nan 8.210 nan 0.000 0.426 75 Y N 8.395 128.754 120.300 0.098 0.000 2.330 75 Y HA 0.662 5.287 4.550 0.124 0.000 0.324 75 Y C -2.030 174.035 175.900 0.275 0.000 1.093 75 Y CA -0.901 57.242 58.100 0.072 0.000 1.103 75 Y CB 1.337 39.846 38.460 0.082 0.000 1.183 75 Y HN 0.516 nan 8.280 nan 0.000 0.433 76 F N 3.332 123.023 119.950 -0.432 0.000 2.654 76 F HA 0.592 5.215 4.527 0.160 0.000 0.308 76 F C -2.113 173.614 175.800 -0.121 0.000 1.108 76 F CA -1.883 55.993 58.000 -0.206 0.000 0.957 76 F CB 0.921 39.891 39.000 -0.050 0.000 1.309 76 F HN 0.386 nan 8.300 nan 0.000 0.446 77 Y N 2.015 122.257 120.300 -0.096 0.000 2.301 77 Y HA 0.547 5.189 4.550 0.153 0.000 0.325 77 Y C 0.064 176.036 175.900 0.119 0.000 1.203 77 Y CA -0.959 57.100 58.100 -0.068 0.000 1.255 77 Y CB 1.362 39.799 38.460 -0.038 0.000 1.232 77 Y HN 0.457 nan 8.280 nan 0.000 0.501 78 L N 3.997 125.295 121.223 0.125 0.000 2.384 78 L HA 0.232 4.658 4.340 0.142 0.000 0.261 78 L C 0.890 177.813 176.870 0.089 0.000 1.024 78 L CA -0.099 54.831 54.840 0.150 0.000 0.899 78 L CB 0.496 42.643 42.059 0.146 0.000 1.243 78 L HN 1.089 nan 8.230 nan 0.000 0.449 79 G N 2.686 111.559 108.800 0.123 0.000 2.678 79 G HA2 -0.405 3.641 3.960 0.142 0.000 0.362 79 G HA3 -0.405 3.641 3.960 0.142 0.000 0.362 79 G C 0.812 175.793 174.900 0.135 0.000 1.169 79 G CA 0.640 45.817 45.100 0.127 0.000 0.933 79 G HN 0.623 nan 8.290 nan 0.000 0.587 80 Q N -0.299 119.534 119.800 0.055 0.000 2.436 80 Q HA 0.186 4.611 4.340 0.142 0.000 0.209 80 Q C 0.701 176.600 176.000 -0.168 0.000 0.965 80 Q CA 0.637 56.457 55.803 0.029 0.000 0.910 80 Q CB 0.135 28.886 28.738 0.021 0.000 0.980 80 Q HN 0.288 nan 8.270 nan 0.000 0.491 81 V N 0.540 120.298 119.914 -0.261 0.000 2.495 81 V HA 0.504 4.710 4.120 0.142 0.000 0.298 81 V C -0.674 175.088 176.094 -0.552 0.000 1.031 81 V CA -0.712 61.389 62.300 -0.332 0.000 0.871 81 V CB 1.677 33.410 31.823 -0.151 0.000 0.988 81 V HN 0.095 nan 8.190 nan 0.000 0.432 82 A N 6.056 128.537 122.820 -0.564 0.000 2.290 82 A HA 0.856 5.262 4.320 0.142 0.000 0.310 82 A C -0.935 176.466 177.584 -0.305 0.000 1.202 82 A CA -0.304 51.377 52.037 -0.594 0.000 0.837 82 A CB 0.404 19.159 19.000 -0.409 0.000 1.139 82 A HN 0.630 nan 8.150 nan 0.000 0.509 83 I N 2.652 122.872 120.570 -0.583 0.000 2.418 83 I HA 0.385 4.640 4.170 0.142 0.000 0.287 83 I C -0.554 175.259 176.117 -0.505 0.000 1.008 83 I CA -0.288 60.649 61.300 -0.605 0.000 1.104 83 I CB 1.675 39.063 38.000 -1.020 0.000 1.264 83 I HN 0.578 nan 8.210 nan 0.000 0.438 84 L N 8.250 129.449 121.223 -0.040 0.000 2.313 84 L HA 0.842 5.267 4.340 0.142 0.000 0.283 84 L C -1.635 175.274 176.870 0.064 0.000 1.013 84 L CA -0.505 54.415 54.840 0.133 0.000 0.816 84 L CB 1.490 43.815 42.059 0.444 0.000 1.236 84 L HN 0.555 nan 8.230 nan 0.000 0.419 85 L N 6.590 127.829 121.223 0.027 0.000 2.470 85 L HA 0.813 5.239 4.340 0.142 0.000 0.268 85 L C -1.629 175.390 176.870 0.248 0.000 0.964 85 L CA -0.283 54.601 54.840 0.074 0.000 0.839 85 L CB 1.662 43.662 42.059 -0.098 0.000 1.276 85 L HN 0.625 nan 8.230 nan 0.000 0.403 86 F N 2.050 122.107 119.950 0.177 0.000 2.645 86 F HA 0.615 5.223 4.527 0.135 0.000 0.310 86 F C -1.194 174.562 175.800 -0.073 0.000 1.102 86 F CA -1.132 56.931 58.000 0.104 0.000 0.952 86 F CB 1.315 40.373 39.000 0.098 0.000 1.326 86 F HN 0.536 nan 8.300 nan 0.000 0.456 87 K N 1.596 121.596 120.400 -0.666 0.000 2.211 87 K HA 0.564 4.969 4.320 0.142 0.000 0.275 87 K C -1.174 175.357 176.600 -0.114 0.000 1.024 87 K CA -0.304 55.477 56.287 -0.843 0.000 0.887 87 K CB 1.425 32.946 32.500 -1.631 0.000 1.084 87 K HN 0.812 nan 8.250 nan 0.000 0.463 88 S N 3.161 118.903 115.700 0.071 0.000 2.653 88 S HA 0.420 4.976 4.470 0.142 0.000 0.272 88 S C -0.200 174.451 174.600 0.086 0.000 1.221 88 S CA -0.626 57.662 58.200 0.147 0.000 1.149 88 S CB 0.630 63.985 63.200 0.259 0.000 1.029 88 S HN 0.820 nan 8.310 nan 0.000 0.481 89 G N 0.000 108.782 108.800 -0.029 0.000 5.446 89 G HA2 0.000 4.045 3.960 0.142 0.000 0.244 89 G HA3 0.000 4.045 3.960 0.142 0.000 0.244 89 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925