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 1r6o_1_C DATA FIRST_RESID 7 DATA SEQUENCE WLDFDQLXXX XXXDALKPPS MYKVILVNDD YTPMEFVIDV LQKFFSYDVE DATA SEQUENCE RATQLMLAVH YQGKAICGVF TAEVAETKVA MVNKYARENE HPLLCTLEKA 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 7 W HA 0.000 nan 4.660 nan 0.000 0.303 7 W C 0.000 176.426 176.519 -0.156 0.000 1.175 7 W CA 0.000 57.288 57.345 -0.094 0.000 1.226 7 W CB 0.000 29.414 29.460 -0.076 0.000 1.126 8 L N 2.645 123.390 121.223 -0.797 0.000 2.334 8 L HA 0.308 4.648 4.340 0.000 0.000 0.276 8 L C -0.456 176.046 176.870 -0.613 0.000 1.014 8 L CA -0.519 53.886 54.840 -0.725 0.000 0.815 8 L CB 1.446 42.864 42.059 -1.067 0.000 1.268 8 L HN 0.165 nan 8.230 nan 0.000 0.428 9 D N 1.084 121.248 120.400 -0.394 0.000 2.427 9 D HA 0.246 4.886 4.640 0.000 0.000 0.226 9 D C 0.420 176.572 176.300 -0.246 0.000 1.076 9 D CA -0.315 53.555 54.000 -0.217 0.000 0.849 9 D CB 0.813 41.573 40.800 -0.067 0.000 1.052 9 D HN 0.221 nan 8.370 nan 0.000 0.515 10 F N 1.377 121.326 119.950 -0.001 0.000 2.451 10 F HA -0.041 4.486 4.527 0.000 0.000 0.299 10 F C 1.847 177.645 175.800 -0.004 0.000 1.101 10 F CA 0.384 58.375 58.000 -0.015 0.000 1.436 10 F CB -0.047 38.947 39.000 -0.010 0.000 1.074 10 F HN 0.349 nan 8.300 nan 0.000 0.553 11 D N -0.314 120.173 120.400 0.145 0.000 2.077 11 D HA -0.096 4.544 4.640 0.000 0.000 0.197 11 D C 0.895 177.228 176.300 0.056 0.000 0.983 11 D CA 1.189 55.243 54.000 0.090 0.000 0.841 11 D CB -0.287 40.553 40.800 0.066 0.000 0.992 11 D HN 0.239 nan 8.370 nan 0.000 0.450 12 Q N 0.365 120.182 119.800 0.028 0.000 2.333 12 Q HA 0.540 4.880 4.340 0.000 0.000 0.268 12 Q C -0.439 175.543 176.000 -0.030 0.000 1.007 12 Q CA -0.220 55.586 55.803 0.004 0.000 0.810 12 Q CB 2.666 31.405 28.738 0.002 0.000 1.264 12 Q HN 0.137 nan 8.270 nan 0.000 0.452 21 A N 1.609 124.432 122.820 0.005 0.000 2.477 21 A HA 0.511 4.831 4.320 0.000 0.000 0.246 21 A C -0.539 177.050 177.584 0.008 0.000 1.078 21 A CA 0.145 52.185 52.037 0.006 0.000 0.770 21 A CB 0.290 19.293 19.000 0.005 0.000 1.011 21 A HN 0.464 nan 8.150 nan 0.000 0.494 22 L N 2.541 123.769 121.223 0.008 0.000 2.406 22 L HA 0.552 4.893 4.340 0.000 0.000 0.272 22 L C -0.556 176.320 176.870 0.011 0.000 0.980 22 L CA -0.121 54.725 54.840 0.010 0.000 0.831 22 L CB 1.546 43.610 42.059 0.010 0.000 1.253 22 L HN 0.728 nan 8.230 nan 0.000 0.406 23 K N 4.953 125.361 120.400 0.014 0.000 2.259 23 K HA 0.711 5.031 4.320 0.000 0.000 0.249 23 K C -2.355 174.258 176.600 0.021 0.000 0.942 23 K CA -1.719 54.578 56.287 0.015 0.000 0.816 23 K CB 1.185 33.693 32.500 0.014 0.000 1.155 23 K HN 0.439 nan 8.250 nan 0.000 0.428 24 P HA 0.149 nan 4.420 nan 0.000 0.272 24 P C -2.417 174.908 177.300 0.041 0.000 1.223 24 P CA -0.996 62.122 63.100 0.029 0.000 0.784 24 P CB -0.283 31.433 31.700 0.027 0.000 0.923 25 P HA 0.027 nan 4.420 nan 0.000 0.267 25 P C -0.259 177.100 177.300 0.099 0.000 1.200 25 P CA -0.071 63.081 63.100 0.086 0.000 0.772 25 P CB 0.379 32.132 31.700 0.089 0.000 0.855 26 S N 2.630 118.404 115.700 0.124 0.000 2.632 26 S HA 0.433 4.903 4.470 0.000 0.000 0.267 26 S C 0.616 175.312 174.600 0.159 0.000 1.276 26 S CA -0.857 57.389 58.200 0.077 0.000 0.998 26 S CB 0.401 63.581 63.200 -0.035 0.000 0.953 26 S HN 0.288 nan 8.310 nan 0.000 0.547 27 M N 1.459 121.108 119.600 0.083 0.000 2.247 27 M HA 0.378 4.858 4.480 0.000 0.000 0.326 27 M C -1.155 175.217 176.300 0.120 0.000 1.134 27 M CA -0.027 55.361 55.300 0.146 0.000 1.136 27 M CB -0.053 32.585 32.600 0.063 0.000 1.454 27 M HN 0.780 nan 8.290 nan 0.000 0.467 28 Y N 0.165 120.511 120.300 0.076 0.000 2.425 28 Y HA 0.364 4.914 4.550 0.000 0.000 0.344 28 Y C -0.009 175.952 175.900 0.102 0.000 0.969 28 Y CA -0.785 57.367 58.100 0.087 0.000 1.052 28 Y CB 1.596 40.120 38.460 0.106 0.000 1.215 28 Y HN 0.482 nan 8.280 nan 0.000 0.451 29 K N 2.229 122.733 120.400 0.172 0.000 2.249 29 K HA 0.481 4.801 4.320 0.000 0.000 0.280 29 K C -1.029 175.701 176.600 0.217 0.000 1.033 29 K CA -0.551 55.817 56.287 0.135 0.000 0.946 29 K CB 1.133 33.666 32.500 0.054 0.000 1.005 29 K HN 0.301 nan 8.250 nan 0.000 0.469 30 V N 5.587 125.650 119.914 0.248 0.000 2.370 30 V HA 0.350 4.470 4.120 0.000 0.000 0.279 30 V C -0.014 176.150 176.094 0.116 0.000 1.029 30 V CA -0.598 61.859 62.300 0.261 0.000 0.870 30 V CB 0.811 32.912 31.823 0.464 0.000 0.984 30 V HN 0.605 nan 8.190 nan 0.000 0.451 31 I N 5.332 125.957 120.570 0.093 0.000 2.603 31 I HA 0.456 4.626 4.170 0.000 0.000 0.300 31 I C -1.003 175.136 176.117 0.037 0.000 1.017 31 I CA -0.892 60.431 61.300 0.038 0.000 1.098 31 I CB 2.126 40.153 38.000 0.044 0.000 1.279 31 I HN 0.317 nan 8.210 nan 0.000 0.437 32 L N 6.234 127.461 121.223 0.007 0.000 2.313 32 L HA 0.527 4.867 4.340 0.000 0.000 0.283 32 L C -0.366 176.519 176.870 0.026 0.000 1.013 32 L CA -0.487 54.371 54.840 0.030 0.000 0.816 32 L CB 1.733 43.800 42.059 0.013 0.000 1.236 32 L HN 0.217 nan 8.230 nan 0.000 0.419 33 V N 3.651 123.589 119.914 0.039 0.000 2.612 33 V HA 0.431 4.551 4.120 0.000 0.000 0.301 33 V C 0.210 176.311 176.094 0.012 0.000 1.046 33 V CA -0.988 61.325 62.300 0.022 0.000 0.946 33 V CB 1.792 33.631 31.823 0.026 0.000 1.003 33 V HN 0.793 nan 8.190 nan 0.000 0.459 34 N N 2.454 121.141 118.700 -0.022 0.000 2.503 34 N HA 0.396 5.136 4.740 0.000 0.000 0.267 34 N C -0.796 174.672 175.510 -0.069 0.000 1.214 34 N CA -0.088 52.923 53.050 -0.065 0.000 0.959 34 N CB 0.876 39.283 38.487 -0.133 0.000 1.142 34 N HN 0.996 nan 8.380 nan 0.000 0.455 35 D N -1.073 119.270 120.400 -0.095 0.000 2.643 35 D HA 0.306 4.946 4.640 0.000 0.000 0.283 35 D C -0.752 175.423 176.300 -0.207 0.000 1.242 35 D CA -0.606 53.332 54.000 -0.104 0.000 0.863 35 D CB 0.531 41.332 40.800 0.001 0.000 1.382 35 D HN 0.209 nan 8.370 nan 0.000 0.444 36 D N -1.124 119.063 120.400 -0.355 0.000 2.340 36 D HA 0.050 4.690 4.640 0.000 0.000 0.220 36 D C 0.342 176.304 176.300 -0.564 0.000 1.039 36 D CA 0.701 54.388 54.000 -0.523 0.000 0.866 36 D CB 0.109 40.495 40.800 -0.689 0.000 0.913 36 D HN 0.389 nan 8.370 nan 0.000 0.523 37 Y N 0.172 120.455 120.300 -0.029 0.000 2.558 37 Y HA 0.157 4.707 4.550 0.000 0.000 0.273 37 Y C 1.096 176.957 175.900 -0.064 0.000 1.100 37 Y CA -0.024 58.062 58.100 -0.022 0.000 1.276 37 Y CB -0.283 38.177 38.460 0.001 0.000 1.196 37 Y HN -0.285 nan 8.280 nan 0.000 0.527 38 T N 4.873 119.449 114.554 0.038 0.000 2.799 38 T HA 0.171 4.521 4.350 0.000 0.000 0.296 38 T C -2.424 172.221 174.700 -0.092 0.000 0.947 38 T CA -1.023 61.000 62.100 -0.128 0.000 1.141 38 T CB 0.552 69.418 68.868 -0.003 0.000 0.891 38 T HN -0.099 nan 8.240 nan 0.000 0.533 39 P HA 0.213 nan 4.420 nan 0.000 0.271 39 P C 0.977 178.305 177.300 0.047 0.000 1.218 39 P CA -0.325 62.753 63.100 -0.038 0.000 0.780 39 P CB 0.512 32.184 31.700 -0.045 0.000 0.901 40 M N 0.696 120.325 119.600 0.049 0.000 2.149 40 M HA -0.208 4.272 4.480 0.000 0.000 0.261 40 M C 1.907 178.249 176.300 0.070 0.000 1.064 40 M CA 1.812 57.141 55.300 0.047 0.000 1.102 40 M CB -0.517 32.069 32.600 -0.023 0.000 1.369 40 M HN 0.537 nan 8.290 nan 0.000 0.408 41 E N 0.178 120.428 120.200 0.082 0.000 2.110 41 E HA -0.224 4.126 4.350 0.000 0.000 0.193 41 E C 1.818 178.518 176.600 0.166 0.000 0.988 41 E CA 1.197 57.661 56.400 0.106 0.000 0.804 41 E CB -0.040 29.724 29.700 0.107 0.000 0.745 41 E HN 0.454 nan 8.360 nan 0.000 0.458 42 F N 0.468 120.442 119.950 0.041 0.000 2.163 42 F HA -0.140 4.387 4.527 0.000 0.000 0.297 42 F C 2.019 177.907 175.800 0.146 0.000 1.094 42 F CA 0.933 58.991 58.000 0.096 0.000 1.290 42 F CB -0.199 38.797 39.000 -0.006 0.000 1.017 42 F HN -0.133 nan 8.300 nan 0.000 0.483 43 V N 0.836 120.842 119.914 0.153 0.000 2.332 43 V HA -0.333 3.787 4.120 0.000 0.000 0.248 43 V C 2.433 178.555 176.094 0.046 0.000 1.055 43 V CA 2.198 64.552 62.300 0.091 0.000 1.038 43 V CB -0.680 31.208 31.823 0.108 0.000 0.651 43 V HN 0.348 nan 8.190 nan 0.000 0.450 44 I N 0.356 120.955 120.570 0.048 0.000 2.226 44 I HA -0.240 3.930 4.170 0.000 0.000 0.245 44 I C 2.414 178.556 176.117 0.042 0.000 1.100 44 I CA 1.932 63.260 61.300 0.047 0.000 1.374 44 I CB -0.460 37.566 38.000 0.042 0.000 1.057 44 I HN 0.394 nan 8.210 nan 0.000 0.413 45 D N 0.909 121.311 120.400 0.003 0.000 2.092 45 D HA -0.167 4.473 4.640 0.000 0.000 0.193 45 D C 2.179 178.447 176.300 -0.054 0.000 0.994 45 D CA 1.475 55.460 54.000 -0.026 0.000 0.828 45 D CB -0.099 40.688 40.800 -0.021 0.000 0.963 45 D HN 0.083 nan 8.370 nan 0.000 0.450 46 V N 0.422 120.292 119.914 -0.073 0.000 2.332 46 V HA -0.231 3.889 4.120 0.000 0.000 0.248 46 V C 2.743 179.031 176.094 0.322 0.000 1.055 46 V CA 1.451 63.829 62.300 0.131 0.000 1.038 46 V CB -0.496 31.393 31.823 0.110 0.000 0.651 46 V HN 0.297 nan 8.190 nan 0.000 0.450 47 L N -0.737 120.661 121.223 0.292 0.000 2.093 47 L HA -0.208 4.132 4.340 0.000 0.000 0.208 47 L C 2.661 179.773 176.870 0.402 0.000 1.085 47 L CA 1.556 56.670 54.840 0.457 0.000 0.755 47 L CB -0.507 41.720 42.059 0.280 0.000 0.904 47 L HN 0.385 nan 8.230 nan 0.000 0.435 48 Q N -0.343 119.569 119.800 0.186 0.000 2.096 48 Q HA -0.201 4.139 4.340 0.000 0.000 0.197 48 Q C 2.160 178.120 176.000 -0.068 0.000 0.964 48 Q CA 1.127 56.980 55.803 0.084 0.000 0.838 48 Q CB 0.027 28.786 28.738 0.035 0.000 0.906 48 Q HN 0.390 nan 8.270 nan 0.000 0.444 49 K N 0.192 120.469 120.400 -0.206 0.000 2.031 49 K HA -0.074 4.246 4.320 0.000 0.000 0.205 49 K C 1.199 177.345 176.600 -0.756 0.000 1.049 49 K CA 1.076 57.026 56.287 -0.562 0.000 0.939 49 K CB 0.143 32.110 32.500 -0.889 0.000 0.717 49 K HN 0.043 nan 8.250 nan 0.000 0.438 50 F N -1.185 118.592 119.950 -0.289 0.000 2.721 50 F HA 0.218 4.745 4.527 0.000 0.000 0.301 50 F C 0.556 175.824 175.800 -0.886 0.000 1.096 50 F CA -0.071 57.580 58.000 -0.582 0.000 1.308 50 F CB 0.602 39.182 39.000 -0.699 0.000 1.086 50 F HN -0.059 nan 8.300 nan 0.000 0.587 51 F N -1.623 118.346 119.950 0.031 0.000 2.856 51 F HA 0.221 4.748 4.527 0.000 0.000 0.338 51 F C 1.182 176.807 175.800 -0.292 0.000 1.100 51 F CA -0.355 57.611 58.000 -0.057 0.000 1.150 51 F CB -0.104 38.943 39.000 0.077 0.000 1.101 51 F HN -0.246 nan 8.300 nan 0.000 0.548 52 S N 0.027 115.678 115.700 -0.083 0.000 3.561 52 S HA -0.250 4.220 4.470 0.000 0.000 0.318 52 S C -0.234 174.304 174.600 -0.103 0.000 1.181 52 S CA 0.295 58.429 58.200 -0.111 0.000 0.916 52 S CB -2.167 60.964 63.200 -0.117 0.000 0.966 52 S HN 0.338 nan 8.310 nan 0.000 0.550 53 Y N 2.368 122.726 120.300 0.098 0.000 2.301 53 Y HA 0.397 4.948 4.550 0.000 0.000 0.328 53 Y C 1.005 176.928 175.900 0.039 0.000 1.242 53 Y CA -0.984 57.159 58.100 0.073 0.000 1.323 53 Y CB 0.530 39.039 38.460 0.082 0.000 1.266 53 Y HN 0.375 nan 8.280 nan 0.000 0.527 54 D N -1.135 119.401 120.400 0.225 0.000 2.411 54 D HA 0.163 4.803 4.640 0.000 0.000 0.251 54 D C 0.877 177.238 176.300 0.102 0.000 1.201 54 D CA -0.487 53.584 54.000 0.119 0.000 0.996 54 D CB 0.417 41.268 40.800 0.085 0.000 1.101 54 D HN 0.235 nan 8.370 nan 0.000 0.504 55 V N 0.283 120.235 119.914 0.062 0.000 2.282 55 V HA -0.293 3.827 4.120 0.000 0.000 0.249 55 V C 2.255 178.367 176.094 0.029 0.000 1.057 55 V CA 2.211 64.538 62.300 0.044 0.000 1.032 55 V CB -0.996 30.846 31.823 0.030 0.000 0.645 55 V HN 0.569 nan 8.190 nan 0.000 0.447 56 E N -0.070 120.146 120.200 0.026 0.000 2.023 56 E HA -0.296 4.054 4.350 0.000 0.000 0.196 56 E C 2.448 179.040 176.600 -0.012 0.000 1.003 56 E CA 1.707 58.113 56.400 0.010 0.000 0.809 56 E CB -0.244 29.464 29.700 0.014 0.000 0.755 56 E HN 0.327 nan 8.360 nan 0.000 0.449 57 R N 0.841 121.335 120.500 -0.011 0.000 2.092 57 R HA -0.067 4.273 4.340 0.000 0.000 0.231 57 R C 1.968 178.151 176.300 -0.195 0.000 1.119 57 R CA 1.521 57.564 56.100 -0.094 0.000 0.970 57 R CB -0.610 29.658 30.300 -0.053 0.000 0.864 57 R HN 0.178 nan 8.270 nan 0.000 0.440 58 A N -0.883 121.882 122.820 -0.092 0.000 1.902 58 A HA -0.142 4.178 4.320 0.000 0.000 0.217 58 A C 2.166 179.711 177.584 -0.065 0.000 1.181 58 A CA 2.079 54.071 52.037 -0.075 0.000 0.623 58 A CB -0.997 18.038 19.000 0.059 0.000 0.818 58 A HN 0.453 nan 8.150 nan 0.000 0.443 59 T N 0.045 114.577 114.554 -0.036 0.000 2.746 59 T HA -0.172 4.178 4.350 0.000 0.000 0.267 59 T C 2.064 176.743 174.700 -0.035 0.000 1.039 59 T CA 1.711 63.796 62.100 -0.025 0.000 1.142 59 T CB -0.275 68.587 68.868 -0.011 0.000 0.866 59 T HN 0.629 nan 8.240 nan 0.000 0.444 60 Q N 0.350 120.118 119.800 -0.054 0.000 2.084 60 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 60 Q C 2.370 178.332 176.000 -0.064 0.000 0.978 60 Q CA 1.127 56.900 55.803 -0.050 0.000 0.844 60 Q CB -0.358 28.341 28.738 -0.065 0.000 0.898 60 Q HN 0.456 nan 8.270 nan 0.000 0.426 61 L N 0.153 121.300 121.223 -0.128 0.000 2.156 61 L HA -0.132 4.208 4.340 0.000 0.000 0.208 61 L C 2.526 179.359 176.870 -0.062 0.000 1.095 61 L CA 0.503 55.261 54.840 -0.136 0.000 0.770 61 L CB -0.332 41.566 42.059 -0.269 0.000 0.914 61 L HN 0.403 nan 8.230 nan 0.000 0.439 62 M N 0.064 119.639 119.600 -0.041 0.000 2.117 62 M HA -0.193 4.287 4.480 0.000 0.000 0.262 62 M C 2.194 178.509 176.300 0.025 0.000 1.065 62 M CA 1.940 57.240 55.300 0.001 0.000 1.114 62 M CB -0.450 32.151 32.600 0.002 0.000 1.361 62 M HN 0.227 nan 8.290 nan 0.000 0.408 63 L N 0.251 121.490 121.223 0.026 0.000 2.093 63 L HA -0.146 4.194 4.340 0.000 0.000 0.208 63 L C 2.745 179.719 176.870 0.173 0.000 1.085 63 L CA 1.077 55.974 54.840 0.094 0.000 0.755 63 L CB -1.011 41.135 42.059 0.146 0.000 0.904 63 L HN 0.363 nan 8.230 nan 0.000 0.435 64 A N -0.244 122.637 122.820 0.100 0.000 1.877 64 A HA -0.152 4.168 4.320 0.000 0.000 0.216 64 A C 2.343 179.969 177.584 0.070 0.000 1.186 64 A CA 1.716 53.806 52.037 0.088 0.000 0.620 64 A CB -0.822 18.190 19.000 0.020 0.000 0.822 64 A HN 0.172 nan 8.150 nan 0.000 0.443 65 V N -0.616 119.321 119.914 0.037 0.000 2.287 65 V HA -0.316 3.804 4.120 0.000 0.000 0.248 65 V C 2.437 178.530 176.094 -0.001 0.000 1.053 65 V CA 2.615 64.925 62.300 0.016 0.000 1.027 65 V CB -0.985 30.848 31.823 0.016 0.000 0.646 65 V HN 0.795 nan 8.190 nan 0.000 0.447 66 H N -1.485 117.517 119.070 -0.113 0.000 2.321 66 H HA -0.172 4.384 4.556 0.000 0.000 0.300 66 H C 2.069 177.218 175.328 -0.298 0.000 1.087 66 H CA 2.457 58.353 56.048 -0.254 0.000 1.319 66 H CB -0.062 29.455 29.762 -0.408 0.000 1.379 66 H HN 0.508 nan 8.280 nan 0.000 0.501 67 Y N -0.402 119.966 120.300 0.114 0.000 2.397 67 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 67 Y C 2.207 178.113 175.900 0.010 0.000 1.115 67 Y CA 0.686 58.818 58.100 0.053 0.000 1.208 67 Y CB 0.186 38.676 38.460 0.050 0.000 1.046 67 Y HN 0.272 nan 8.280 nan 0.000 0.552 68 Q N -1.158 118.726 119.800 0.139 0.000 2.408 68 Q HA 0.215 4.555 4.340 0.000 0.000 0.205 68 Q C 1.683 177.699 176.000 0.026 0.000 0.919 68 Q CA 0.628 56.474 55.803 0.071 0.000 0.932 68 Q CB 0.560 29.331 28.738 0.055 0.000 1.058 68 Q HN 0.591 nan 8.270 nan 0.000 0.517 69 G N 1.161 109.961 108.800 -0.000 0.000 2.268 69 G HA2 -0.274 3.686 3.960 0.000 0.000 0.240 69 G HA3 -0.274 3.686 3.960 0.000 0.000 0.240 69 G C 0.195 175.084 174.900 -0.019 0.000 1.010 69 G CA 0.367 45.450 45.100 -0.028 0.000 0.618 69 G HN 0.254 nan 8.290 nan 0.000 0.516 70 K N -0.578 119.820 120.400 -0.004 0.000 2.555 70 K HA 0.766 5.086 4.320 0.000 0.000 0.279 70 K C -0.939 175.659 176.600 -0.003 0.000 0.986 70 K CA -0.236 56.050 56.287 -0.002 0.000 0.880 70 K CB 2.290 34.792 32.500 0.003 0.000 1.474 70 K HN 1.178 nan 8.250 nan 0.000 0.433 71 A N 1.395 124.208 122.820 -0.012 0.000 2.566 71 A HA 0.556 4.876 4.320 0.000 0.000 0.297 71 A C -1.411 176.147 177.584 -0.043 0.000 1.059 71 A CA -0.730 51.290 52.037 -0.029 0.000 0.691 71 A CB 0.724 19.699 19.000 -0.041 0.000 1.282 71 A HN 0.616 nan 8.150 nan 0.000 0.401 72 I N 1.935 122.478 120.570 -0.045 0.000 2.396 72 I HA 0.121 4.291 4.170 0.000 0.000 0.289 72 I C 0.779 176.847 176.117 -0.081 0.000 1.056 72 I CA -0.450 60.824 61.300 -0.044 0.000 1.365 72 I CB 1.139 39.123 38.000 -0.026 0.000 1.407 72 I HN 0.755 nan 8.210 nan 0.000 0.509 73 C N 4.371 123.587 119.300 -0.140 0.000 2.512 73 C HA 0.379 4.839 4.460 0.000 0.000 0.276 73 C C 1.175 176.150 174.990 -0.025 0.000 1.368 73 C CA 0.173 59.030 59.018 -0.268 0.000 1.755 73 C CB -0.952 26.161 27.740 -1.046 0.000 2.008 73 C HN 0.976 nan 8.230 nan 0.000 0.511 74 G N -0.966 107.848 108.800 0.023 0.000 2.356 74 G HA2 0.478 4.439 3.960 0.000 0.000 0.294 74 G HA3 0.478 4.439 3.960 0.000 0.000 0.294 74 G C -2.033 172.703 174.900 -0.273 0.000 1.423 74 G CA -0.238 44.799 45.100 -0.105 0.000 0.806 74 G HN -0.085 nan 8.290 nan 0.000 0.527 75 V N 0.595 120.112 119.914 -0.662 0.000 2.444 75 V HA 0.823 4.943 4.120 0.000 0.000 0.294 75 V C -0.874 174.802 176.094 -0.696 0.000 1.022 75 V CA -0.409 61.640 62.300 -0.419 0.000 0.850 75 V CB 0.764 32.465 31.823 -0.203 0.000 0.992 75 V HN 0.620 nan 8.190 nan 0.000 0.426 76 F N 0.651 120.675 119.950 0.122 0.000 2.706 76 F HA 0.635 5.163 4.527 0.000 0.000 0.328 76 F C 0.745 176.617 175.800 0.120 0.000 1.123 76 F CA -0.945 57.118 58.000 0.105 0.000 0.978 76 F CB 1.526 40.585 39.000 0.099 0.000 1.404 76 F HN 0.500 nan 8.300 nan 0.000 0.497 77 T N -1.006 113.727 114.554 0.298 0.000 2.856 77 T HA 0.390 4.740 4.350 0.000 0.000 0.306 77 T C 1.109 175.915 174.700 0.178 0.000 1.062 77 T CA -0.095 62.126 62.100 0.203 0.000 1.083 77 T CB 1.148 70.093 68.868 0.128 0.000 0.984 77 T HN 0.799 nan 8.240 nan 0.000 0.542 78 A N 0.589 123.492 122.820 0.137 0.000 1.892 78 A HA -0.171 4.149 4.320 0.000 0.000 0.218 78 A C 2.328 179.821 177.584 -0.152 0.000 1.188 78 A CA 2.159 54.112 52.037 -0.139 0.000 0.631 78 A CB -1.225 17.691 19.000 -0.139 0.000 0.822 78 A HN 1.061 nan 8.150 nan 0.000 0.447 79 E N -0.474 119.693 120.200 -0.055 0.000 2.051 79 E HA -0.145 4.205 4.350 0.000 0.000 0.192 79 E C 1.882 178.446 176.600 -0.060 0.000 0.991 79 E CA 1.605 57.971 56.400 -0.056 0.000 0.799 79 E CB -0.135 29.551 29.700 -0.025 0.000 0.748 79 E HN 0.328 nan 8.360 nan 0.000 0.449 80 V N 1.068 120.966 119.914 -0.026 0.000 2.379 80 V HA -0.198 3.922 4.120 0.000 0.000 0.245 80 V C 2.431 178.441 176.094 -0.140 0.000 1.044 80 V CA 1.585 63.839 62.300 -0.077 0.000 1.036 80 V CB -0.633 31.175 31.823 -0.026 0.000 0.664 80 V HN 0.448 nan 8.190 nan 0.000 0.453 81 A N -0.119 122.690 122.820 -0.019 0.000 1.883 81 A HA -0.312 4.008 4.320 0.000 0.000 0.217 81 A C 2.289 179.839 177.584 -0.057 0.000 1.186 81 A CA 2.189 54.243 52.037 0.028 0.000 0.624 81 A CB -0.591 18.517 19.000 0.179 0.000 0.822 81 A HN 0.637 nan 8.150 nan 0.000 0.444 82 E N -0.835 119.299 120.200 -0.110 0.000 2.118 82 E HA -0.184 4.166 4.350 0.000 0.000 0.195 82 E C 1.900 178.439 176.600 -0.101 0.000 0.992 82 E CA 1.747 58.079 56.400 -0.113 0.000 0.804 82 E CB -0.163 29.456 29.700 -0.136 0.000 0.741 82 E HN 0.580 nan 8.360 nan 0.000 0.458 83 T N 0.770 115.254 114.554 -0.118 0.000 2.812 83 T HA -0.067 4.283 4.350 0.000 0.000 0.264 83 T C 1.741 176.342 174.700 -0.166 0.000 1.042 83 T CA 1.077 63.100 62.100 -0.127 0.000 1.140 83 T CB -0.073 68.719 68.868 -0.125 0.000 0.870 83 T HN 0.144 nan 8.240 nan 0.000 0.445 84 K N 0.693 120.963 120.400 -0.216 0.000 2.063 84 K HA -0.056 4.264 4.320 0.000 0.000 0.208 84 K C 2.340 178.827 176.600 -0.189 0.000 1.048 84 K CA 0.971 57.090 56.287 -0.280 0.000 0.928 84 K CB -0.536 31.728 32.500 -0.393 0.000 0.713 84 K HN 0.144 nan 8.250 nan 0.000 0.442 85 V N 1.423 121.289 119.914 -0.081 0.000 2.287 85 V HA -0.287 3.833 4.120 0.000 0.000 0.248 85 V C 2.390 178.440 176.094 -0.074 0.000 1.053 85 V CA 2.127 64.412 62.300 -0.025 0.000 1.027 85 V CB -0.680 31.151 31.823 0.014 0.000 0.646 85 V HN 0.378 nan 8.190 nan 0.000 0.447 86 A N -0.827 121.938 122.820 -0.091 0.000 1.902 86 A HA -0.228 4.092 4.320 0.000 0.000 0.217 86 A C 2.227 179.732 177.584 -0.130 0.000 1.181 86 A CA 2.177 54.163 52.037 -0.086 0.000 0.623 86 A CB -0.471 18.485 19.000 -0.074 0.000 0.818 86 A HN 0.505 nan 8.150 nan 0.000 0.443 87 M N -0.836 118.638 119.600 -0.210 0.000 2.117 87 M HA -0.132 4.348 4.480 0.000 0.000 0.262 87 M C 2.103 178.066 176.300 -0.563 0.000 1.065 87 M CA 1.391 56.495 55.300 -0.327 0.000 1.114 87 M CB -0.421 31.963 32.600 -0.360 0.000 1.361 87 M HN 0.255 nan 8.290 nan 0.000 0.408 88 V N 0.795 120.355 119.914 -0.590 0.000 2.307 88 V HA -0.252 3.868 4.120 0.000 0.000 0.245 88 V C 2.005 178.038 176.094 -0.100 0.000 1.045 88 V CA 1.719 63.725 62.300 -0.490 0.000 1.024 88 V CB -0.838 30.863 31.823 -0.204 0.000 0.651 88 V HN 0.467 nan 8.190 nan 0.000 0.449 89 N N 0.215 118.885 118.700 -0.049 0.000 2.166 89 N HA -0.183 4.557 4.740 0.000 0.000 0.186 89 N C 1.845 177.379 175.510 0.039 0.000 1.019 89 N CA 1.427 54.493 53.050 0.027 0.000 0.856 89 N CB -0.307 38.189 38.487 0.014 0.000 0.993 89 N HN 0.529 nan 8.380 nan 0.000 0.426 90 K N -0.164 120.240 120.400 0.007 0.000 2.057 90 K HA -0.160 4.160 4.320 0.000 0.000 0.206 90 K C 2.027 178.698 176.600 0.118 0.000 1.050 90 K CA 0.827 57.136 56.287 0.037 0.000 0.935 90 K CB -0.212 32.298 32.500 0.017 0.000 0.715 90 K HN 0.090 nan 8.250 nan 0.000 0.439 91 Y N 0.987 121.288 120.300 0.003 0.000 2.181 91 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 91 Y C 2.018 178.092 175.900 0.291 0.000 1.146 91 Y CA 1.507 59.697 58.100 0.151 0.000 1.164 91 Y CB -0.429 38.129 38.460 0.165 0.000 0.982 91 Y HN 0.184 nan 8.280 nan 0.000 0.515 92 A N 0.358 123.378 122.820 0.334 0.000 1.898 92 A HA -0.191 4.129 4.320 0.000 0.000 0.216 92 A C 2.374 179.965 177.584 0.013 0.000 1.181 92 A CA 1.732 53.945 52.037 0.294 0.000 0.620 92 A CB -0.785 18.415 19.000 0.334 0.000 0.819 92 A HN 0.525 nan 8.150 nan 0.000 0.442 93 R N -0.039 120.472 120.500 0.019 0.000 2.081 93 R HA -0.158 4.182 4.340 0.000 0.000 0.235 93 R C 1.922 178.165 176.300 -0.094 0.000 1.131 93 R CA 1.826 57.903 56.100 -0.038 0.000 0.960 93 R CB -0.300 29.994 30.300 -0.010 0.000 0.856 93 R HN 0.650 nan 8.270 nan 0.000 0.436 94 E N -0.178 119.976 120.200 -0.077 0.000 2.204 94 E HA -0.112 4.238 4.350 0.000 0.000 0.195 94 E C 0.975 177.455 176.600 -0.200 0.000 0.990 94 E CA 0.846 57.184 56.400 -0.102 0.000 0.821 94 E CB 0.047 29.721 29.700 -0.043 0.000 0.750 94 E HN 0.417 nan 8.360 nan 0.000 0.477 95 N N 0.760 119.269 118.700 -0.318 0.000 2.270 95 N HA -0.009 4.731 4.740 0.000 0.000 0.198 95 N C -0.663 174.378 175.510 -0.782 0.000 1.117 95 N CA 0.221 52.960 53.050 -0.519 0.000 0.845 95 N CB 0.615 38.737 38.487 -0.609 0.000 0.980 95 N HN 0.142 nan 8.380 nan 0.000 0.486 96 E N 0.607 120.504 120.200 -0.505 0.000 2.476 96 E HA -0.186 4.165 4.350 0.000 0.000 0.251 96 E C -0.820 175.496 176.600 -0.473 0.000 1.130 96 E CA 0.696 56.840 56.400 -0.426 0.000 0.736 96 E CB -1.222 28.274 29.700 -0.340 0.000 1.298 96 E HN 0.458 nan 8.360 nan 0.000 0.400 97 H N -0.408 118.509 119.070 -0.256 0.000 2.524 97 H HA 0.221 4.777 4.556 0.000 0.000 0.353 97 H C -1.803 173.484 175.328 -0.069 0.000 1.136 97 H CA -2.339 53.582 56.048 -0.213 0.000 1.193 97 H CB 1.317 30.822 29.762 -0.428 0.000 1.558 97 H HN -0.062 nan 8.280 nan 0.000 0.515 98 P HA 0.026 nan 4.420 nan 0.000 0.244 98 P C 0.059 177.439 177.300 0.133 0.000 1.632 98 P CA -0.404 62.763 63.100 0.111 0.000 0.944 98 P CB -0.211 31.565 31.700 0.127 0.000 1.569 99 L N 1.311 122.641 121.223 0.178 0.000 2.500 99 L HA 0.137 4.477 4.340 0.000 0.000 0.272 99 L C -0.240 176.723 176.870 0.156 0.000 1.149 99 L CA -0.264 54.694 54.840 0.197 0.000 0.897 99 L CB -0.363 41.898 42.059 0.336 0.000 1.178 99 L HN -0.063 nan 8.230 nan 0.000 0.473 100 L N 6.794 128.085 121.223 0.113 0.000 2.264 100 L HA 0.404 4.744 4.340 0.000 0.000 0.289 100 L C -0.607 176.316 176.870 0.089 0.000 1.044 100 L CA 0.144 55.037 54.840 0.089 0.000 0.807 100 L CB 1.109 43.208 42.059 0.065 0.000 1.192 100 L HN 0.821 nan 8.230 nan 0.000 0.425 101 C N 4.874 124.226 119.300 0.088 0.000 2.351 101 C HA 0.923 5.383 4.460 0.000 0.000 0.326 101 C C 0.407 175.444 174.990 0.079 0.000 1.272 101 C CA 0.300 59.374 59.018 0.094 0.000 1.650 101 C CB 0.242 28.047 27.740 0.109 0.000 2.257 101 C HN 1.027 nan 8.230 nan 0.000 0.505 102 T N 3.579 118.184 114.554 0.085 0.000 2.831 102 T HA 0.848 5.198 4.350 0.000 0.000 0.287 102 T C -0.930 173.838 174.700 0.114 0.000 1.070 102 T CA -0.726 61.424 62.100 0.084 0.000 1.010 102 T CB 1.456 70.367 68.868 0.071 0.000 1.264 102 T HN 1.000 nan 8.240 nan 0.000 0.532 103 L N -1.633 119.668 121.223 0.130 0.000 2.376 103 L HA 0.997 5.337 4.340 0.000 0.000 0.258 103 L C -0.850 176.161 176.870 0.235 0.000 1.013 103 L CA -1.201 53.761 54.840 0.202 0.000 0.822 103 L CB 1.508 43.697 42.059 0.218 0.000 1.388 103 L HN 1.135 nan 8.230 nan 0.000 0.413 104 E N -0.833 119.529 120.200 0.269 0.000 2.390 104 E HA 0.418 4.768 4.350 0.000 0.000 0.280 104 E C -1.532 174.990 176.600 -0.131 0.000 0.992 104 E CA -1.097 55.382 56.400 0.132 0.000 0.790 104 E CB 1.643 31.374 29.700 0.051 0.000 1.248 104 E HN 0.580 nan 8.360 nan 0.000 0.447 105 K N 1.226 121.357 120.400 -0.448 0.000 2.511 105 K HA 0.206 4.526 4.320 0.000 0.000 0.280 105 K C 0.344 176.751 176.600 -0.323 0.000 1.008 105 K CA 0.523 56.386 56.287 -0.706 0.000 1.050 105 K CB 0.615 32.814 32.500 -0.502 0.000 0.889 105 K HN 0.577 nan 8.250 nan 0.000 0.484 106 A N 0.000 122.655 122.820 -0.274 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.961 52.037 -0.127 0.000 0.836 106 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486