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 1b79_1_B DATA FIRST_RESID 26 DATA SEQUENCE PPHSIEAEQS VLGGLMLDNE RWDDVAERVV ADDFYTRPHR HIFTEMARLQ DATA SEQUENCE ESGSPIDLIT LAESLERQGQ LDSVGGFAYL AELSKNTPSA ANISAYADIV DATA SEQUENCE RER 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 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.306 177.300 0.010 0.000 1.155 26 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 26 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 27 P HA 0.208 nan 4.420 nan 0.000 0.274 27 P C 0.235 177.579 177.300 0.073 0.000 1.237 27 P CA -0.068 63.074 63.100 0.070 0.000 0.793 27 P CB 1.411 33.158 31.700 0.078 0.000 0.977 28 H N 1.436 120.523 119.070 0.029 0.000 2.265 28 H HA -0.035 4.521 4.556 -0.001 0.000 0.305 28 H C 0.937 176.248 175.328 -0.029 0.000 1.054 28 H CA 2.375 58.403 56.048 -0.034 0.000 1.296 28 H CB -0.268 29.467 29.762 -0.046 0.000 1.395 28 H HN 0.803 nan 8.280 nan 0.000 0.502 29 S N -1.509 114.360 115.700 0.281 0.000 3.678 29 S HA -0.211 4.258 4.470 -0.001 0.000 0.657 29 S C 0.853 175.550 174.600 0.162 0.000 2.117 29 S CA 0.568 58.908 58.200 0.233 0.000 2.262 29 S CB -1.089 62.189 63.200 0.130 0.000 0.326 29 S HN 0.351 nan 8.310 nan 0.000 1.652 30 I N 1.021 121.708 120.570 0.195 0.000 2.703 30 I HA 0.066 4.235 4.170 -0.001 0.000 0.259 30 I C 2.559 178.757 176.117 0.136 0.000 1.151 30 I CA 1.527 62.958 61.300 0.219 0.000 1.470 30 I CB -1.842 36.317 38.000 0.265 0.000 1.112 30 I HN 0.751 nan 8.210 nan 0.000 0.437 31 E N 1.656 121.897 120.200 0.069 0.000 2.171 31 E HA -0.174 4.175 4.350 -0.001 0.000 0.197 31 E C 2.331 178.848 176.600 -0.138 0.000 0.997 31 E CA 1.581 57.972 56.400 -0.015 0.000 0.810 31 E CB -0.363 29.328 29.700 -0.014 0.000 0.738 31 E HN 0.462 nan 8.360 nan 0.000 0.467 32 A N 0.955 123.695 122.820 -0.133 0.000 1.898 32 A HA -0.217 4.103 4.320 -0.001 0.000 0.216 32 A C 1.964 179.424 177.584 -0.206 0.000 1.181 32 A CA 1.546 53.455 52.037 -0.213 0.000 0.620 32 A CB -0.381 18.520 19.000 -0.165 0.000 0.819 32 A HN 0.237 nan 8.150 nan 0.000 0.442 33 E N -0.102 120.033 120.200 -0.108 0.000 2.077 33 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 33 E C 2.234 178.809 176.600 -0.043 0.000 0.989 33 E CA 1.336 57.776 56.400 0.067 0.000 0.800 33 E CB -0.343 29.568 29.700 0.351 0.000 0.746 33 E HN 0.736 nan 8.360 nan 0.000 0.452 34 Q N 0.668 120.405 119.800 -0.105 0.000 2.096 34 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 34 Q C 2.412 178.296 176.000 -0.192 0.000 0.982 34 Q CA 1.486 57.183 55.803 -0.177 0.000 0.850 34 Q CB -0.125 28.570 28.738 -0.070 0.000 0.901 34 Q HN 0.102 nan 8.270 nan 0.000 0.422 35 S N 0.224 115.771 115.700 -0.255 0.000 2.382 35 S HA -0.105 4.364 4.470 -0.001 0.000 0.228 35 S C 2.141 176.635 174.600 -0.176 0.000 1.027 35 S CA 1.020 59.023 58.200 -0.329 0.000 0.991 35 S CB -0.135 62.594 63.200 -0.784 0.000 0.823 35 S HN 0.149 nan 8.310 nan 0.000 0.469 36 V N 2.250 122.112 119.914 -0.087 0.000 2.270 36 V HA -0.152 3.968 4.120 -0.001 0.000 0.245 36 V C 2.189 178.343 176.094 0.099 0.000 1.043 36 V CA 1.553 63.897 62.300 0.074 0.000 1.014 36 V CB -0.771 31.166 31.823 0.190 0.000 0.645 36 V HN 0.411 nan 8.190 nan 0.000 0.447 37 L N 0.361 121.613 121.223 0.049 0.000 1.976 37 L HA -0.057 4.282 4.340 -0.001 0.000 0.209 37 L C 2.747 179.590 176.870 -0.045 0.000 1.071 37 L CA 1.939 56.780 54.840 0.001 0.000 0.746 37 L CB -1.435 40.541 42.059 -0.139 0.000 0.890 37 L HN 0.462 nan 8.230 nan 0.000 0.432 38 G N -0.133 108.603 108.800 -0.106 0.000 2.446 38 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 38 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 38 G C 1.593 176.458 174.900 -0.057 0.000 1.168 38 G CA 0.823 45.858 45.100 -0.109 0.000 0.771 38 G HN 0.497 nan 8.290 nan 0.000 0.551 39 G N 0.788 109.565 108.800 -0.039 0.000 2.440 39 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.218 39 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.218 39 G C 1.810 176.730 174.900 0.033 0.000 1.154 39 G CA 0.756 45.856 45.100 -0.001 0.000 0.767 39 G HN 0.426 nan 8.290 nan 0.000 0.552 40 L N -0.387 120.874 121.223 0.063 0.000 2.131 40 L HA -0.008 4.331 4.340 -0.001 0.000 0.210 40 L C 3.067 179.966 176.870 0.049 0.000 1.092 40 L CA 0.782 55.685 54.840 0.105 0.000 0.759 40 L CB -0.246 41.930 42.059 0.194 0.000 0.903 40 L HN 0.257 nan 8.230 nan 0.000 0.435 41 M N -0.669 118.934 119.600 0.005 0.000 2.117 41 M HA -0.216 4.264 4.480 -0.001 0.000 0.262 41 M C 2.103 178.393 176.300 -0.016 0.000 1.065 41 M CA 1.700 56.986 55.300 -0.024 0.000 1.114 41 M CB -0.170 32.397 32.600 -0.055 0.000 1.361 41 M HN 0.237 nan 8.290 nan 0.000 0.408 42 L N -1.292 119.925 121.223 -0.011 0.000 2.313 42 L HA -0.033 4.306 4.340 -0.001 0.000 0.214 42 L C 0.399 177.274 176.870 0.009 0.000 1.119 42 L CA 0.458 55.295 54.840 -0.005 0.000 0.809 42 L CB -0.329 41.725 42.059 -0.008 0.000 0.933 42 L HN 0.186 nan 8.230 nan 0.000 0.449 43 D N -0.412 120.002 120.400 0.024 0.000 2.429 43 D HA 0.101 4.740 4.640 -0.001 0.000 0.255 43 D C 0.432 176.768 176.300 0.060 0.000 1.257 43 D CA -0.175 53.848 54.000 0.037 0.000 0.890 43 D CB 0.251 41.077 40.800 0.042 0.000 1.267 43 D HN 0.035 nan 8.370 nan 0.000 0.521 44 N N 0.890 119.615 118.700 0.043 0.000 2.430 44 N HA -0.144 4.595 4.740 -0.001 0.000 0.186 44 N C 0.991 176.562 175.510 0.101 0.000 1.032 44 N CA 0.507 53.587 53.050 0.051 0.000 0.893 44 N CB 0.497 38.979 38.487 -0.008 0.000 0.957 44 N HN 0.395 nan 8.380 nan 0.000 0.442 45 E N 1.176 121.427 120.200 0.086 0.000 2.152 45 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 45 E C 1.379 178.055 176.600 0.127 0.000 0.983 45 E CA 0.637 57.095 56.400 0.096 0.000 0.818 45 E CB -0.069 29.667 29.700 0.060 0.000 0.758 45 E HN 0.346 nan 8.360 nan 0.000 0.467 46 R N 0.426 120.998 120.500 0.120 0.000 2.346 46 R HA -0.053 4.287 4.340 -0.001 0.000 0.199 46 R C 1.818 178.198 176.300 0.133 0.000 1.015 46 R CA 0.069 56.231 56.100 0.103 0.000 1.058 46 R CB -0.265 30.085 30.300 0.083 0.000 0.921 46 R HN 0.344 nan 8.270 nan 0.000 0.475 47 W N 2.027 123.338 121.300 0.018 0.000 2.332 47 W HA -0.264 4.396 4.660 -0.001 0.000 0.321 47 W C 0.674 177.215 176.519 0.036 0.000 1.219 47 W CA 1.597 58.952 57.345 0.016 0.000 1.277 47 W CB -0.167 29.282 29.460 -0.018 0.000 1.161 47 W HN 0.140 nan 8.180 nan 0.000 0.476 48 D N 0.658 121.049 120.400 -0.014 0.000 2.149 48 D HA -0.226 4.414 4.640 -0.001 0.000 0.194 48 D C 1.452 177.647 176.300 -0.174 0.000 1.001 48 D CA 2.213 56.141 54.000 -0.120 0.000 0.849 48 D CB -0.730 40.094 40.800 0.039 0.000 0.939 48 D HN 0.208 nan 8.370 nan 0.000 0.449 49 D N -0.190 120.150 120.400 -0.100 0.000 2.097 49 D HA -0.101 4.539 4.640 -0.001 0.000 0.195 49 D C 2.279 178.504 176.300 -0.124 0.000 0.989 49 D CA 0.458 54.409 54.000 -0.082 0.000 0.827 49 D CB -0.218 40.561 40.800 -0.034 0.000 0.966 49 D HN 0.056 nan 8.370 nan 0.000 0.456 50 V N 0.902 120.717 119.914 -0.165 0.000 2.358 50 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 50 V C 2.394 178.350 176.094 -0.230 0.000 1.047 50 V CA 1.729 63.939 62.300 -0.150 0.000 1.035 50 V CB -0.800 30.978 31.823 -0.075 0.000 0.658 50 V HN 0.215 nan 8.190 nan 0.000 0.452 51 A N -0.332 122.169 122.820 -0.531 0.000 1.933 51 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 51 A C 2.092 179.571 177.584 -0.175 0.000 1.175 51 A CA 1.704 53.467 52.037 -0.457 0.000 0.628 51 A CB -0.453 18.074 19.000 -0.790 0.000 0.814 51 A HN 0.628 nan 8.150 nan 0.000 0.444 52 E N -1.028 119.076 120.200 -0.160 0.000 2.478 52 E HA -0.070 4.280 4.350 -0.001 0.000 0.198 52 E C 1.815 178.375 176.600 -0.067 0.000 1.046 52 E CA 0.461 56.811 56.400 -0.083 0.000 0.870 52 E CB 0.028 29.687 29.700 -0.068 0.000 0.818 52 E HN 0.573 nan 8.360 nan 0.000 0.527 53 R N -0.572 119.879 120.500 -0.082 0.000 2.310 53 R HA 0.217 4.556 4.340 -0.001 0.000 0.199 53 R C 0.274 176.518 176.300 -0.094 0.000 0.891 53 R CA 0.011 56.064 56.100 -0.078 0.000 1.060 53 R CB 1.254 31.505 30.300 -0.081 0.000 1.188 53 R HN -0.098 nan 8.270 nan 0.000 0.607 54 V N 0.437 120.289 119.914 -0.104 0.000 3.102 54 V HA 0.563 4.682 4.120 -0.001 0.000 0.312 54 V C -1.269 174.745 176.094 -0.133 0.000 1.135 54 V CA -0.871 61.326 62.300 -0.171 0.000 1.022 54 V CB 2.618 34.259 31.823 -0.304 0.000 1.056 54 V HN -0.216 nan 8.190 nan 0.000 0.436 55 V N 2.839 122.652 119.914 -0.169 0.000 3.040 55 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 55 V C 1.082 177.125 176.094 -0.085 0.000 1.115 55 V CA 0.184 62.466 62.300 -0.031 0.000 0.998 55 V CB 1.633 33.488 31.823 0.053 0.000 1.042 55 V HN 1.118 nan 8.190 nan 0.000 0.433 56 A N 1.053 123.949 122.820 0.127 0.000 1.896 56 A HA -0.228 4.092 4.320 -0.001 0.000 0.220 56 A C 1.532 179.265 177.584 0.249 0.000 1.206 56 A CA 2.525 54.700 52.037 0.231 0.000 0.647 56 A CB -0.532 18.678 19.000 0.351 0.000 0.828 56 A HN 0.915 nan 8.150 nan 0.000 0.455 57 D N -0.170 120.332 120.400 0.170 0.000 2.392 57 D HA -0.062 4.577 4.640 -0.001 0.000 0.228 57 D C 0.555 176.927 176.300 0.119 0.000 1.003 57 D CA 0.718 54.803 54.000 0.142 0.000 0.917 57 D CB -0.232 40.625 40.800 0.095 0.000 0.890 57 D HN 0.418 nan 8.370 nan 0.000 0.532 58 D N -0.481 119.966 120.400 0.077 0.000 2.347 58 D HA -0.030 4.609 4.640 -0.001 0.000 0.213 58 D C 0.408 176.657 176.300 -0.085 0.000 0.985 58 D CA 0.145 54.110 54.000 -0.057 0.000 0.879 58 D CB 0.097 40.771 40.800 -0.211 0.000 0.919 58 D HN 0.157 nan 8.370 nan 0.000 0.526 59 F N 0.273 120.226 119.950 0.006 0.000 2.389 59 F HA 0.070 4.597 4.527 -0.001 0.000 0.337 59 F C 1.528 177.446 175.800 0.197 0.000 1.112 59 F CA -0.725 57.322 58.000 0.078 0.000 1.192 59 F CB 0.512 39.575 39.000 0.105 0.000 1.185 59 F HN -0.166 nan 8.300 nan 0.000 0.552 60 Y N 0.617 121.068 120.300 0.251 0.000 2.084 60 Y HA -0.129 4.420 4.550 -0.001 0.000 0.279 60 Y C 1.900 177.857 175.900 0.095 0.000 1.119 60 Y CA 1.051 59.218 58.100 0.112 0.000 1.101 60 Y CB -1.343 37.174 38.460 0.095 0.000 0.989 60 Y HN 0.480 nan 8.280 nan 0.000 0.484 61 T N -0.652 114.067 114.554 0.276 0.000 2.898 61 T HA 0.171 4.520 4.350 -0.001 0.000 0.301 61 T C 1.209 175.961 174.700 0.086 0.000 1.049 61 T CA -0.576 61.563 62.100 0.064 0.000 1.095 61 T CB 1.489 70.243 68.868 -0.188 0.000 0.976 61 T HN 0.008 nan 8.240 nan 0.000 0.539 62 R N 2.044 122.570 120.500 0.044 0.000 2.066 62 R HA 0.114 4.454 4.340 -0.001 0.000 0.232 62 R C -0.767 175.601 176.300 0.112 0.000 1.131 62 R CA 0.929 57.075 56.100 0.076 0.000 0.955 62 R CB -1.813 28.517 30.300 0.050 0.000 0.851 62 R HN 0.569 nan 8.270 nan 0.000 0.432 63 P HA -0.172 nan 4.420 nan 0.000 0.216 63 P C 0.677 178.124 177.300 0.245 0.000 1.157 63 P CA 1.608 64.779 63.100 0.118 0.000 0.880 63 P CB -0.116 31.589 31.700 0.008 0.000 0.791 64 H N -1.229 117.904 119.070 0.103 0.000 2.387 64 H HA -0.030 4.525 4.556 -0.001 0.000 0.299 64 H C 2.224 177.457 175.328 -0.159 0.000 1.090 64 H CA 0.682 56.716 56.048 -0.023 0.000 1.332 64 H CB -0.035 29.754 29.762 0.044 0.000 1.386 64 H HN 0.076 nan 8.280 nan 0.000 0.516 65 R N -0.232 120.344 120.500 0.127 0.000 2.075 65 R HA -0.137 4.203 4.340 -0.001 0.000 0.232 65 R C 2.137 178.545 176.300 0.180 0.000 1.126 65 R CA 1.325 57.493 56.100 0.114 0.000 0.963 65 R CB -0.438 29.960 30.300 0.163 0.000 0.858 65 R HN 0.539 nan 8.270 nan 0.000 0.435 66 H N 0.710 119.829 119.070 0.081 0.000 2.321 66 H HA -0.059 4.496 4.556 -0.001 0.000 0.300 66 H C 2.139 177.503 175.328 0.061 0.000 1.087 66 H CA 1.559 57.651 56.048 0.073 0.000 1.319 66 H CB 0.101 29.901 29.762 0.064 0.000 1.379 66 H HN 0.065 nan 8.280 nan 0.000 0.501 67 I N -0.116 120.567 120.570 0.187 0.000 2.163 67 I HA -0.296 3.873 4.170 -0.001 0.000 0.243 67 I C 2.182 178.337 176.117 0.064 0.000 1.085 67 I CA 1.209 62.547 61.300 0.065 0.000 1.347 67 I CB -0.372 37.647 38.000 0.031 0.000 1.044 67 I HN 0.273 nan 8.210 nan 0.000 0.408 68 F N 1.727 121.624 119.950 -0.088 0.000 2.102 68 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 68 F C 2.633 178.491 175.800 0.098 0.000 1.105 68 F CA 2.126 60.099 58.000 -0.044 0.000 1.239 68 F CB -0.476 38.374 39.000 -0.250 0.000 0.991 68 F HN -0.033 nan 8.300 nan 0.000 0.474 69 T N -0.540 114.154 114.554 0.235 0.000 2.720 69 T HA -0.245 4.105 4.350 -0.001 0.000 0.268 69 T C 1.677 176.401 174.700 0.041 0.000 1.037 69 T CA 1.612 63.809 62.100 0.162 0.000 1.144 69 T CB -0.362 68.596 68.868 0.150 0.000 0.864 69 T HN 0.235 nan 8.240 nan 0.000 0.444 70 E N 1.385 121.619 120.200 0.056 0.000 2.051 70 E HA -0.073 4.277 4.350 -0.001 0.000 0.192 70 E C 2.120 178.636 176.600 -0.139 0.000 0.991 70 E CA 1.371 57.770 56.400 -0.001 0.000 0.799 70 E CB -0.407 29.314 29.700 0.035 0.000 0.748 70 E HN 0.493 nan 8.360 nan 0.000 0.449 71 M N -0.299 119.168 119.600 -0.222 0.000 2.213 71 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 71 M C 2.298 178.175 176.300 -0.705 0.000 1.062 71 M CA 1.430 56.470 55.300 -0.433 0.000 1.105 71 M CB -0.308 32.042 32.600 -0.416 0.000 1.385 71 M HN 0.230 nan 8.290 nan 0.000 0.417 72 A N 0.789 123.311 122.820 -0.498 0.000 1.858 72 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 72 A C 2.193 179.626 177.584 -0.252 0.000 1.190 72 A CA 1.974 53.818 52.037 -0.320 0.000 0.617 72 A CB -0.802 18.224 19.000 0.043 0.000 0.827 72 A HN 0.489 nan 8.150 nan 0.000 0.443 73 R N -0.229 120.178 120.500 -0.155 0.000 2.080 73 R HA -0.133 4.207 4.340 -0.001 0.000 0.236 73 R C 2.084 178.288 176.300 -0.161 0.000 1.137 73 R CA 1.880 57.915 56.100 -0.108 0.000 0.943 73 R CB -0.562 29.703 30.300 -0.058 0.000 0.846 73 R HN 0.495 nan 8.270 nan 0.000 0.431 74 L N 0.494 121.592 121.223 -0.208 0.000 1.971 74 L HA -0.250 4.090 4.340 -0.001 0.000 0.215 74 L C 2.892 179.600 176.870 -0.271 0.000 1.072 74 L CA 1.897 56.609 54.840 -0.213 0.000 0.758 74 L CB -0.574 41.352 42.059 -0.221 0.000 0.889 74 L HN 0.338 nan 8.230 nan 0.000 0.433 75 Q N -0.114 119.414 119.800 -0.454 0.000 2.124 75 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 75 Q C 1.912 177.725 176.000 -0.311 0.000 0.977 75 Q CA 1.371 56.863 55.803 -0.519 0.000 0.850 75 Q CB 0.059 28.125 28.738 -1.120 0.000 0.901 75 Q HN 0.296 nan 8.270 nan 0.000 0.429 76 E N -0.643 119.414 120.200 -0.238 0.000 2.482 76 E HA -0.024 4.325 4.350 -0.001 0.000 0.196 76 E C 0.997 177.555 176.600 -0.071 0.000 1.047 76 E CA 0.859 57.202 56.400 -0.094 0.000 0.869 76 E CB 0.176 29.859 29.700 -0.028 0.000 0.836 76 E HN 0.437 nan 8.360 nan 0.000 0.520 77 S N -1.750 113.892 115.700 -0.097 0.000 2.593 77 S HA 0.388 4.858 4.470 -0.001 0.000 0.236 77 S C 1.408 175.966 174.600 -0.069 0.000 0.991 77 S CA 0.224 58.383 58.200 -0.068 0.000 0.963 77 S CB 0.690 63.852 63.200 -0.064 0.000 0.865 77 S HN 0.195 nan 8.310 nan 0.000 0.488 78 G N 0.910 109.659 108.800 -0.085 0.000 2.176 78 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.253 78 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.253 78 G C 0.100 174.950 174.900 -0.083 0.000 0.979 78 G CA 0.131 45.188 45.100 -0.073 0.000 0.641 78 G HN 0.654 nan 8.290 nan 0.000 0.530 79 S N 1.696 117.333 115.700 -0.105 0.000 2.585 79 S HA 0.620 5.090 4.470 -0.001 0.000 0.277 79 S C -2.016 172.507 174.600 -0.129 0.000 1.241 79 S CA -0.957 57.182 58.200 -0.101 0.000 1.041 79 S CB 1.919 65.061 63.200 -0.096 0.000 0.987 79 S HN 0.202 nan 8.310 nan 0.000 0.512 80 P HA 0.237 nan 4.420 nan 0.000 0.272 80 P C 0.177 177.400 177.300 -0.129 0.000 1.230 80 P CA -0.317 62.721 63.100 -0.104 0.000 0.788 80 P CB 0.277 31.938 31.700 -0.065 0.000 0.949 81 I N -2.245 118.243 120.570 -0.137 0.000 3.762 81 I HA 0.263 4.433 4.170 -0.001 0.000 0.333 81 I C 0.088 176.152 176.117 -0.087 0.000 1.566 81 I CA -0.524 60.688 61.300 -0.147 0.000 1.129 81 I CB -0.194 37.666 38.000 -0.233 0.000 1.218 81 I HN 0.157 nan 8.210 nan 0.000 0.456 82 D N 1.042 121.406 120.400 -0.060 0.000 2.371 82 D HA -0.056 4.583 4.640 -0.001 0.000 0.242 82 D C 1.262 177.545 176.300 -0.029 0.000 1.218 82 D CA -0.513 53.465 54.000 -0.037 0.000 0.945 82 D CB 2.051 42.837 40.800 -0.023 0.000 1.137 82 D HN 0.146 nan 8.370 nan 0.000 0.464 83 L N 0.943 122.154 121.223 -0.019 0.000 1.997 83 L HA -0.258 4.082 4.340 -0.001 0.000 0.216 83 L C 2.226 179.135 176.870 0.065 0.000 1.074 83 L CA 1.715 56.555 54.840 0.000 0.000 0.763 83 L CB -0.630 41.424 42.059 -0.008 0.000 0.890 83 L HN 0.605 nan 8.230 nan 0.000 0.434 84 I N -1.257 119.354 120.570 0.068 0.000 2.179 84 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 84 I C 2.232 178.368 176.117 0.031 0.000 1.088 84 I CA 1.738 63.080 61.300 0.071 0.000 1.357 84 I CB -0.907 37.117 38.000 0.040 0.000 1.051 84 I HN 0.310 nan 8.210 nan 0.000 0.409 85 T N 1.398 115.953 114.554 0.001 0.000 2.708 85 T HA -0.180 4.169 4.350 -0.001 0.000 0.266 85 T C 1.867 176.554 174.700 -0.022 0.000 1.037 85 T CA 1.309 63.397 62.100 -0.020 0.000 1.146 85 T CB -0.418 68.424 68.868 -0.042 0.000 0.865 85 T HN 0.161 nan 8.240 nan 0.000 0.435 86 L N 1.601 122.809 121.223 -0.025 0.000 1.976 86 L HA 0.024 4.364 4.340 -0.001 0.000 0.209 86 L C 2.721 179.590 176.870 -0.000 0.000 1.071 86 L CA 2.115 56.935 54.840 -0.033 0.000 0.746 86 L CB -1.125 40.904 42.059 -0.049 0.000 0.890 86 L HN 0.243 nan 8.230 nan 0.000 0.432 87 A N -1.143 121.707 122.820 0.050 0.000 1.978 87 A HA -0.294 4.026 4.320 -0.001 0.000 0.220 87 A C 2.309 179.933 177.584 0.067 0.000 1.170 87 A CA 1.992 54.097 52.037 0.115 0.000 0.636 87 A CB -0.760 18.432 19.000 0.320 0.000 0.810 87 A HN 0.656 nan 8.150 nan 0.000 0.448 88 E N 0.124 120.344 120.200 0.034 0.000 2.047 88 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 88 E C 2.282 178.880 176.600 -0.003 0.000 0.987 88 E CA 1.480 57.882 56.400 0.003 0.000 0.799 88 E CB -0.090 29.604 29.700 -0.009 0.000 0.752 88 E HN 0.772 nan 8.360 nan 0.000 0.449 89 S N 0.281 115.976 115.700 -0.009 0.000 2.387 89 S HA -0.096 4.374 4.470 -0.001 0.000 0.226 89 S C 2.066 176.664 174.600 -0.003 0.000 1.026 89 S CA 0.615 58.808 58.200 -0.012 0.000 0.972 89 S CB -0.427 62.759 63.200 -0.024 0.000 0.814 89 S HN 0.260 nan 8.310 nan 0.000 0.477 90 L N 1.282 122.501 121.223 -0.007 0.000 2.141 90 L HA 0.005 4.345 4.340 -0.001 0.000 0.209 90 L C 3.011 179.882 176.870 0.001 0.000 1.094 90 L CA 1.696 56.527 54.840 -0.014 0.000 0.763 90 L CB -0.450 41.577 42.059 -0.053 0.000 0.908 90 L HN 0.496 nan 8.230 nan 0.000 0.437 91 E N 0.595 120.801 120.200 0.010 0.000 2.072 91 E HA -0.186 4.163 4.350 -0.001 0.000 0.190 91 E C 2.184 178.789 176.600 0.007 0.000 0.982 91 E CA 0.720 57.127 56.400 0.011 0.000 0.803 91 E CB 0.119 29.823 29.700 0.008 0.000 0.755 91 E HN 0.367 nan 8.360 nan 0.000 0.453 92 R N -0.051 120.451 120.500 0.003 0.000 2.293 92 R HA -0.078 4.261 4.340 -0.001 0.000 0.219 92 R C 1.461 177.767 176.300 0.010 0.000 1.091 92 R CA 0.925 57.026 56.100 0.002 0.000 1.004 92 R CB 0.020 30.318 30.300 -0.003 0.000 0.865 92 R HN 0.334 nan 8.270 nan 0.000 0.469 93 Q N -1.042 118.769 119.800 0.018 0.000 2.194 93 Q HA 0.167 4.506 4.340 -0.001 0.000 0.214 93 Q C 0.750 176.774 176.000 0.039 0.000 0.838 93 Q CA 0.279 56.100 55.803 0.031 0.000 0.972 93 Q CB 1.569 30.334 28.738 0.045 0.000 1.131 93 Q HN 0.437 nan 8.270 nan 0.000 0.498 94 G N 1.529 110.346 108.800 0.029 0.000 2.196 94 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.268 94 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.268 94 G C 0.806 175.731 174.900 0.042 0.000 0.975 94 G CA 0.874 45.993 45.100 0.032 0.000 0.648 94 G HN 0.444 nan 8.290 nan 0.000 0.538 95 Q N -0.734 119.095 119.800 0.049 0.000 2.444 95 Q HA 0.394 4.734 4.340 -0.001 0.000 0.206 95 Q C 2.394 178.371 176.000 -0.039 0.000 0.948 95 Q CA 0.490 56.323 55.803 0.051 0.000 0.946 95 Q CB 0.051 28.864 28.738 0.124 0.000 1.027 95 Q HN 0.499 nan 8.270 nan 0.000 0.513 96 L N 1.375 122.590 121.223 -0.013 0.000 2.079 96 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 96 L C 1.435 178.311 176.870 0.010 0.000 1.081 96 L CA 1.921 56.759 54.840 -0.003 0.000 0.752 96 L CB -0.290 41.790 42.059 0.035 0.000 0.896 96 L HN 0.204 nan 8.230 nan 0.000 0.433 97 D N -1.053 119.358 120.400 0.019 0.000 2.117 97 D HA -0.154 4.486 4.640 -0.001 0.000 0.198 97 D C 2.179 178.488 176.300 0.015 0.000 0.982 97 D CA 1.598 55.611 54.000 0.023 0.000 0.828 97 D CB -0.146 40.669 40.800 0.025 0.000 0.967 97 D HN 0.562 nan 8.370 nan 0.000 0.464 98 S N 0.490 116.203 115.700 0.021 0.000 2.442 98 S HA -0.077 4.393 4.470 -0.001 0.000 0.236 98 S C 2.049 176.663 174.600 0.024 0.000 1.007 98 S CA 0.461 58.688 58.200 0.046 0.000 0.965 98 S CB -0.284 62.994 63.200 0.131 0.000 0.773 98 S HN 0.063 nan 8.310 nan 0.000 0.504 99 V N 0.783 120.673 119.914 -0.039 0.000 3.506 99 V HA 0.414 4.534 4.120 -0.001 0.000 0.263 99 V C 1.741 177.862 176.094 0.045 0.000 1.203 99 V CA 0.808 63.094 62.300 -0.024 0.000 1.133 99 V CB -0.177 31.575 31.823 -0.119 0.000 0.802 99 V HN 0.765 nan 8.190 nan 0.000 0.459 100 G N -1.092 107.718 108.800 0.016 0.000 2.198 100 G HA2 0.211 4.171 3.960 -0.001 0.000 0.156 100 G HA3 0.211 4.171 3.960 -0.001 0.000 0.156 100 G C 0.584 175.533 174.900 0.082 0.000 1.012 100 G CA -0.195 44.906 45.100 0.001 0.000 0.692 100 G HN 1.506 nan 8.290 nan 0.000 0.492 101 G N -1.282 107.565 108.800 0.079 0.000 2.846 101 G HA2 0.085 4.044 3.960 -0.001 0.000 0.660 101 G HA3 0.085 4.044 3.960 -0.001 0.000 0.660 101 G C 0.465 175.448 174.900 0.139 0.000 1.464 101 G CA 0.113 45.277 45.100 0.107 0.000 0.891 101 G HN 1.461 nan 8.290 nan 0.000 0.552 102 F N 1.785 121.755 119.950 0.033 0.000 2.202 102 F HA 0.076 4.603 4.527 -0.000 0.000 0.301 102 F C 2.744 178.565 175.800 0.036 0.000 1.082 102 F CA 2.698 60.712 58.000 0.022 0.000 1.313 102 F CB -0.454 38.550 39.000 0.006 0.000 1.024 102 F HN 0.925 nan 8.300 nan 0.000 0.495 103 A N -0.324 122.529 122.820 0.055 0.000 1.917 103 A HA -0.299 4.020 4.320 -0.001 0.000 0.219 103 A C 2.117 179.664 177.584 -0.062 0.000 1.182 103 A CA 1.977 54.009 52.037 -0.008 0.000 0.633 103 A CB -1.671 17.381 19.000 0.087 0.000 0.819 103 A HN 0.591 nan 8.150 nan 0.000 0.448 104 Y N 0.326 120.554 120.300 -0.120 0.000 2.200 104 Y HA -0.067 4.483 4.550 -0.001 0.000 0.290 104 Y C 2.009 177.816 175.900 -0.154 0.000 1.137 104 Y CA 1.405 59.448 58.100 -0.096 0.000 1.163 104 Y CB -0.338 38.100 38.460 -0.036 0.000 0.988 104 Y HN 0.220 nan 8.280 nan 0.000 0.518 105 L N -0.738 120.312 121.223 -0.288 0.000 2.083 105 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 105 L C 2.715 179.295 176.870 -0.483 0.000 1.083 105 L CA 1.134 55.742 54.840 -0.388 0.000 0.752 105 L CB -1.006 40.875 42.059 -0.296 0.000 0.899 105 L HN 0.269 nan 8.230 nan 0.000 0.433 106 A N -0.099 122.327 122.820 -0.656 0.000 1.902 106 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 106 A C 2.288 179.687 177.584 -0.309 0.000 1.181 106 A CA 1.874 53.582 52.037 -0.549 0.000 0.623 106 A CB -0.541 18.097 19.000 -0.603 0.000 0.818 106 A HN 0.481 nan 8.150 nan 0.000 0.443 107 E N -0.062 119.970 120.200 -0.280 0.000 2.085 107 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 107 E C 1.955 178.403 176.600 -0.254 0.000 0.994 107 E CA 1.238 57.515 56.400 -0.206 0.000 0.801 107 E CB -0.226 29.395 29.700 -0.132 0.000 0.743 107 E HN 0.639 nan 8.360 nan 0.000 0.453 108 L N 0.351 121.338 121.223 -0.393 0.000 2.046 108 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 108 L C 2.832 179.568 176.870 -0.224 0.000 1.077 108 L CA 1.201 55.834 54.840 -0.346 0.000 0.747 108 L CB -0.528 41.273 42.059 -0.430 0.000 0.896 108 L HN 0.180 nan 8.230 nan 0.000 0.432 109 S N -0.119 115.453 115.700 -0.214 0.000 2.368 109 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 109 S C 1.970 176.505 174.600 -0.109 0.000 1.030 109 S CA 1.521 59.633 58.200 -0.146 0.000 0.999 109 S CB 0.040 63.152 63.200 -0.145 0.000 0.844 109 S HN 0.370 nan 8.310 nan 0.000 0.459 110 K N 0.460 120.792 120.400 -0.112 0.000 2.098 110 K HA 0.132 4.451 4.320 -0.001 0.000 0.203 110 K C 2.005 178.565 176.600 -0.068 0.000 1.051 110 K CA 1.102 57.344 56.287 -0.075 0.000 0.957 110 K CB -0.240 32.221 32.500 -0.065 0.000 0.738 110 K HN 0.212 nan 8.250 nan 0.000 0.447 111 N N 0.936 119.586 118.700 -0.083 0.000 2.166 111 N HA -0.095 4.644 4.740 -0.001 0.000 0.186 111 N C 0.432 175.899 175.510 -0.073 0.000 1.019 111 N CA 1.290 54.299 53.050 -0.069 0.000 0.856 111 N CB -0.510 37.934 38.487 -0.071 0.000 0.993 111 N HN 0.295 nan 8.380 nan 0.000 0.426 112 T N 0.901 115.399 114.554 -0.092 0.000 2.752 112 T HA 0.261 4.611 4.350 -0.001 0.000 0.295 112 T C -2.489 172.175 174.700 -0.060 0.000 0.923 112 T CA -1.616 60.427 62.100 -0.095 0.000 1.112 112 T CB 1.137 69.933 68.868 -0.120 0.000 0.884 112 T HN 0.031 nan 8.240 nan 0.000 0.525 113 P HA 0.158 nan 4.420 nan 0.000 0.275 113 P C 0.971 178.268 177.300 -0.006 0.000 1.227 113 P CA -0.514 62.576 63.100 -0.018 0.000 0.781 113 P CB 1.138 32.836 31.700 -0.004 0.000 0.906 114 S N 1.587 117.287 115.700 -0.000 0.000 2.474 114 S HA -0.052 4.417 4.470 -0.001 0.000 0.235 114 S C 1.367 175.980 174.600 0.021 0.000 0.997 114 S CA 0.502 58.707 58.200 0.009 0.000 0.949 114 S CB -0.693 62.511 63.200 0.006 0.000 0.766 114 S HN 0.600 nan 8.310 nan 0.000 0.517 115 A N 1.251 124.085 122.820 0.023 0.000 3.118 115 A HA 0.758 5.078 4.320 -0.001 0.000 0.256 115 A C 0.382 177.999 177.584 0.055 0.000 1.667 115 A CA -0.052 52.004 52.037 0.031 0.000 1.338 115 A CB -1.068 17.947 19.000 0.024 0.000 1.127 115 A HN 0.797 nan 8.150 nan 0.000 0.634 116 A N 0.701 123.567 122.820 0.075 0.000 2.539 116 A HA 0.644 4.964 4.320 -0.001 0.000 0.296 116 A C -0.601 177.064 177.584 0.136 0.000 1.073 116 A CA -0.756 51.369 52.037 0.148 0.000 0.700 116 A CB 0.888 20.014 19.000 0.210 0.000 1.296 116 A HN 0.292 nan 8.150 nan 0.000 0.405 117 N N 1.616 120.391 118.700 0.125 0.000 2.602 117 N HA 0.220 4.960 4.740 -0.001 0.000 0.238 117 N C 0.909 176.487 175.510 0.114 0.000 1.084 117 N CA -0.617 52.456 53.050 0.039 0.000 0.952 117 N CB 0.152 38.590 38.487 -0.081 0.000 1.244 117 N HN 0.537 nan 8.380 nan 0.000 0.512 118 I N 1.054 121.711 120.570 0.145 0.000 2.264 118 I HA -0.185 3.985 4.170 -0.001 0.000 0.248 118 I C 1.885 178.058 176.117 0.093 0.000 1.111 118 I CA 1.088 62.489 61.300 0.169 0.000 1.382 118 I CB -1.114 36.952 38.000 0.111 0.000 1.060 118 I HN 0.256 nan 8.210 nan 0.000 0.418 119 S N 1.224 116.938 115.700 0.023 0.000 2.368 119 S HA -0.107 4.363 4.470 -0.001 0.000 0.225 119 S C 2.282 176.844 174.600 -0.062 0.000 1.030 119 S CA 1.360 59.547 58.200 -0.022 0.000 0.999 119 S CB -0.773 62.408 63.200 -0.032 0.000 0.844 119 S HN 0.678 nan 8.310 nan 0.000 0.459 120 A N 0.760 123.510 122.820 -0.116 0.000 1.877 120 A HA -0.082 4.237 4.320 -0.001 0.000 0.216 120 A C 1.921 179.361 177.584 -0.241 0.000 1.186 120 A CA 1.422 53.327 52.037 -0.219 0.000 0.620 120 A CB -1.007 17.788 19.000 -0.342 0.000 0.822 120 A HN 0.516 nan 8.150 nan 0.000 0.443 121 Y N -0.010 120.236 120.300 -0.091 0.000 2.224 121 Y HA -0.056 4.493 4.550 -0.001 0.000 0.289 121 Y C 2.886 178.680 175.900 -0.177 0.000 1.146 121 Y CA 0.630 58.651 58.100 -0.132 0.000 1.182 121 Y CB -0.665 37.733 38.460 -0.104 0.000 0.983 121 Y HN 0.328 nan 8.280 nan 0.000 0.524 122 A N -0.060 122.765 122.820 0.009 0.000 1.933 122 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 122 A C 1.848 179.351 177.584 -0.135 0.000 1.175 122 A CA 2.071 54.062 52.037 -0.076 0.000 0.628 122 A CB -0.579 18.396 19.000 -0.042 0.000 0.814 122 A HN 0.331 nan 8.150 nan 0.000 0.444 123 D N -0.217 120.116 120.400 -0.113 0.000 2.162 123 D HA -0.022 4.617 4.640 -0.001 0.000 0.203 123 D C 1.847 178.073 176.300 -0.123 0.000 0.967 123 D CA 0.774 54.707 54.000 -0.112 0.000 0.840 123 D CB -0.249 40.493 40.800 -0.097 0.000 0.972 123 D HN 0.515 nan 8.370 nan 0.000 0.482 124 I N 0.376 120.857 120.570 -0.149 0.000 2.286 124 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 124 I C 2.278 178.231 176.117 -0.273 0.000 1.115 124 I CA 0.582 61.782 61.300 -0.167 0.000 1.392 124 I CB -0.066 37.837 38.000 -0.161 0.000 1.065 124 I HN -0.110 nan 8.210 nan 0.000 0.418 125 V N 0.829 120.500 119.914 -0.406 0.000 2.427 125 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 125 V C 2.591 178.636 176.094 -0.081 0.000 1.051 125 V CA 1.717 63.693 62.300 -0.541 0.000 1.048 125 V CB -0.720 30.684 31.823 -0.697 0.000 0.666 125 V HN 0.376 nan 8.190 nan 0.000 0.456 126 R N 0.925 121.333 120.500 -0.153 0.000 2.120 126 R HA -0.081 4.259 4.340 -0.001 0.000 0.234 126 R C 1.170 177.453 176.300 -0.029 0.000 1.123 126 R CA 1.045 57.084 56.100 -0.101 0.000 0.975 126 R CB -0.335 29.902 30.300 -0.105 0.000 0.866 126 R HN 0.473 nan 8.270 nan 0.000 0.446 127 E N 1.183 121.386 120.200 0.005 0.000 2.391 127 E HA 0.167 4.517 4.350 -0.001 0.000 0.255 127 E C 0.070 176.704 176.600 0.057 0.000 1.187 127 E CA -0.091 56.325 56.400 0.027 0.000 0.941 127 E CB 0.395 30.108 29.700 0.020 0.000 1.010 127 E HN 0.225 nan 8.360 nan 0.000 0.458 128 R N 0.000 120.519 120.500 0.031 0.000 2.786 128 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 128 R CA 0.000 56.113 56.100 0.022 0.000 0.921 128 R CB 0.000 30.325 30.300 0.041 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535