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 2fls_1_A DATA FIRST_RESID 15 DATA SEQUENCE MPVNQIQETI SDNcVVIFSK TSCSYCTMAK KLFHDMNVNY KVVELDLLEY DATA SEQUENCE GNQFQDALYK MTGERTVPRI FVNGTFIGGA TDTHRLHKEG KLLPLVHQcY DATA SEQUENCE L 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.165 176.300 -0.224 0.000 1.140 15 M CA 0.000 55.209 55.300 -0.151 0.000 0.988 15 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 16 P HA -0.098 nan 4.420 nan 0.000 0.216 16 P C 1.755 178.742 177.300 -0.522 0.000 1.150 16 P CA 1.805 64.433 63.100 -0.788 0.000 0.843 16 P CB 0.309 31.393 31.700 -1.028 0.000 0.787 17 V N -0.154 119.564 119.914 -0.325 0.000 2.490 17 V HA -0.239 3.883 4.120 0.003 0.000 0.250 17 V C 1.848 177.853 176.094 -0.149 0.000 1.061 17 V CA 2.070 64.240 62.300 -0.216 0.000 1.064 17 V CB -0.983 30.744 31.823 -0.160 0.000 0.670 17 V HN 0.077 nan 8.190 nan 0.000 0.461 18 N N 0.070 118.695 118.700 -0.126 0.000 2.106 18 N HA -0.163 4.579 4.740 0.003 0.000 0.188 18 N C 1.830 177.319 175.510 -0.036 0.000 1.029 18 N CA 1.782 54.790 53.050 -0.070 0.000 0.848 18 N CB -0.454 38.000 38.487 -0.055 0.000 1.007 18 N HN 0.631 nan 8.380 nan 0.000 0.423 19 Q N 0.362 120.147 119.800 -0.026 0.000 2.167 19 Q HA 0.043 4.385 4.340 0.003 0.000 0.202 19 Q C 2.099 178.183 176.000 0.139 0.000 0.970 19 Q CA 0.718 56.571 55.803 0.084 0.000 0.855 19 Q CB -0.038 28.818 28.738 0.197 0.000 0.911 19 Q HN 0.387 nan 8.270 nan 0.000 0.438 20 I N 0.414 121.024 120.570 0.067 0.000 2.179 20 I HA -0.303 3.869 4.170 0.003 0.000 0.242 20 I C 2.554 178.662 176.117 -0.015 0.000 1.088 20 I CA 1.140 62.478 61.300 0.063 0.000 1.357 20 I CB -0.152 37.746 38.000 -0.169 0.000 1.051 20 I HN 0.201 nan 8.210 nan 0.000 0.409 21 Q N 1.265 121.031 119.800 -0.058 0.000 2.050 21 Q HA -0.234 4.108 4.340 0.003 0.000 0.202 21 Q C 2.180 178.169 176.000 -0.019 0.000 0.980 21 Q CA 2.699 58.468 55.803 -0.056 0.000 0.840 21 Q CB -0.509 28.201 28.738 -0.045 0.000 0.898 21 Q HN 0.531 nan 8.270 nan 0.000 0.424 22 E N -0.599 119.604 120.200 0.005 0.000 2.070 22 E HA -0.231 4.121 4.350 0.003 0.000 0.197 22 E C 2.040 178.655 176.600 0.026 0.000 1.004 22 E CA 2.067 58.479 56.400 0.020 0.000 0.805 22 E CB -1.569 28.151 29.700 0.033 0.000 0.744 22 E HN 0.607 nan 8.360 nan 0.000 0.451 23 T N 0.641 115.225 114.554 0.050 0.000 2.777 23 T HA -0.060 4.292 4.350 0.003 0.000 0.266 23 T C 2.225 176.926 174.700 0.001 0.000 1.040 23 T CA 1.728 63.852 62.100 0.040 0.000 1.141 23 T CB -0.499 68.423 68.868 0.089 0.000 0.868 23 T HN 0.681 nan 8.240 nan 0.000 0.444 24 I N -0.453 120.105 120.570 -0.020 0.000 2.546 24 I HA 0.016 4.188 4.170 0.003 0.000 0.255 24 I C 2.159 178.277 176.117 0.001 0.000 1.163 24 I CA 0.984 62.255 61.300 -0.049 0.000 1.457 24 I CB -0.388 37.480 38.000 -0.219 0.000 1.092 24 I HN -0.004 nan 8.210 nan 0.000 0.434 25 S N 1.012 116.713 115.700 0.003 0.000 2.436 25 S HA -0.071 4.401 4.470 0.003 0.000 0.228 25 S C 1.162 175.776 174.600 0.022 0.000 1.014 25 S CA 1.178 59.389 58.200 0.018 0.000 0.950 25 S CB -0.210 62.998 63.200 0.014 0.000 0.784 25 S HN 0.536 nan 8.310 nan 0.000 0.504 26 D N 1.086 121.496 120.400 0.017 0.000 2.379 26 D HA 0.200 4.842 4.640 0.003 0.000 0.208 26 D C -0.035 176.277 176.300 0.020 0.000 1.065 26 D CA 0.256 54.268 54.000 0.019 0.000 0.848 26 D CB 0.170 40.978 40.800 0.014 0.000 0.949 26 D HN 0.247 nan 8.370 nan 0.000 0.509 27 N N -0.087 118.623 118.700 0.017 0.000 2.249 27 N HA 0.063 4.805 4.740 0.003 0.000 0.296 27 N C 0.316 175.844 175.510 0.029 0.000 1.051 27 N CA -0.415 52.645 53.050 0.017 0.000 0.815 27 N CB 2.576 41.054 38.487 -0.014 0.000 1.487 27 N HN -0.098 nan 8.380 nan 0.000 0.475 28 c N 1.856 120.485 118.600 0.049 0.000 2.413 28 c HA 0.002 4.574 4.570 0.003 0.000 0.278 28 c C 0.823 174.906 174.090 -0.011 0.000 1.224 28 c CA 0.817 57.161 56.329 0.026 0.000 1.732 28 c CB -0.142 42.408 42.510 0.066 0.000 2.050 28 c HN 0.485 nan 8.230 nan 0.000 0.463 29 V N 2.060 121.946 119.914 -0.047 0.000 2.417 29 V HA 0.534 4.656 4.120 0.003 0.000 0.291 29 V C -0.474 175.561 176.094 -0.099 0.000 1.024 29 V CA -0.257 61.952 62.300 -0.152 0.000 0.861 29 V CB 1.367 32.927 31.823 -0.438 0.000 0.985 29 V HN 0.218 nan 8.190 nan 0.000 0.436 30 V N 6.155 126.045 119.914 -0.041 0.000 2.540 30 V HA 0.530 4.652 4.120 0.003 0.000 0.302 30 V C -0.322 175.758 176.094 -0.023 0.000 1.035 30 V CA -0.459 61.791 62.300 -0.083 0.000 0.873 30 V CB 2.005 33.744 31.823 -0.140 0.000 0.992 30 V HN 0.712 nan 8.190 nan 0.000 0.428 31 I N 4.824 125.331 120.570 -0.104 0.000 2.359 31 I HA 0.404 4.576 4.170 0.003 0.000 0.284 31 I C -0.798 175.269 176.117 -0.083 0.000 1.018 31 I CA -0.182 61.120 61.300 0.003 0.000 1.173 31 I CB 0.888 38.894 38.000 0.011 0.000 1.326 31 I HN 0.417 nan 8.210 nan 0.000 0.462 32 F N 4.831 124.907 119.950 0.211 0.000 2.445 32 F HA 0.352 4.881 4.527 0.003 0.000 0.359 32 F C 0.879 176.765 175.800 0.143 0.000 1.101 32 F CA 0.284 58.388 58.000 0.173 0.000 1.177 32 F CB 1.087 40.225 39.000 0.230 0.000 1.110 32 F HN 0.404 nan 8.300 nan 0.000 0.522 33 S N 3.514 119.352 115.700 0.230 0.000 2.661 33 S HA 0.720 5.192 4.470 0.003 0.000 0.285 33 S C -1.102 173.573 174.600 0.126 0.000 1.138 33 S CA -0.891 57.404 58.200 0.157 0.000 0.855 33 S CB 1.471 64.733 63.200 0.103 0.000 1.136 33 S HN 0.579 nan 8.310 nan 0.000 0.484 34 K N 0.705 121.168 120.400 0.104 0.000 2.375 34 K HA 0.366 4.688 4.320 0.003 0.000 0.249 34 K C 0.846 177.482 176.600 0.059 0.000 0.942 34 K CA -0.444 55.888 56.287 0.075 0.000 0.806 34 K CB 1.624 34.169 32.500 0.075 0.000 1.227 34 K HN 0.784 nan 8.250 nan 0.000 0.430 35 T N -2.707 111.871 114.554 0.041 0.000 2.915 35 T HA -0.129 4.223 4.350 0.003 0.000 0.269 35 T C 1.250 175.966 174.700 0.026 0.000 1.071 35 T CA 1.246 63.364 62.100 0.030 0.000 1.132 35 T CB -0.146 68.732 68.868 0.017 0.000 0.878 35 T HN 0.486 nan 8.240 nan 0.000 0.479 36 S N -0.246 115.471 115.700 0.029 0.000 2.484 36 S HA 0.409 4.881 4.470 0.003 0.000 0.242 36 S C 0.067 174.687 174.600 0.034 0.000 1.158 36 S CA -0.968 57.246 58.200 0.023 0.000 1.162 36 S CB -0.726 62.484 63.200 0.018 0.000 0.850 36 S HN 0.543 nan 8.310 nan 0.000 0.477 37 C N 2.818 122.148 119.300 0.050 0.000 2.273 37 C HA 0.661 5.123 4.460 0.003 0.000 0.328 37 C C 1.992 177.008 174.990 0.044 0.000 1.275 37 C CA 0.089 59.153 59.018 0.077 0.000 1.704 37 C CB 0.028 27.841 27.740 0.122 0.000 2.326 37 C HN 0.776 nan 8.230 nan 0.000 0.517 38 S N 4.133 119.823 115.700 -0.018 0.000 2.402 38 S HA -0.163 4.309 4.470 0.003 0.000 0.229 38 S C 1.319 175.818 174.600 -0.168 0.000 1.021 38 S CA 1.183 59.306 58.200 -0.128 0.000 0.974 38 S CB -0.596 62.466 63.200 -0.230 0.000 0.800 38 S HN 0.890 nan 8.310 nan 0.000 0.484 39 Y N 1.433 121.737 120.300 0.006 0.000 2.224 39 Y HA -0.097 4.453 4.550 -0.001 0.000 0.289 39 Y C 3.009 178.918 175.900 0.016 0.000 1.146 39 Y CA 0.613 58.718 58.100 0.007 0.000 1.182 39 Y CB -1.066 37.407 38.460 0.021 0.000 0.983 39 Y HN 0.378 nan 8.280 nan 0.000 0.524 40 C N -1.037 118.360 119.300 0.162 0.000 2.466 40 C HA -0.131 4.331 4.460 0.003 0.000 0.278 40 C C 2.699 177.724 174.990 0.058 0.000 1.288 40 C CA 1.578 60.665 59.018 0.114 0.000 1.722 40 C CB -1.170 26.636 27.740 0.110 0.000 2.017 40 C HN 0.544 nan 8.230 nan 0.000 0.488 41 T N 2.201 116.773 114.554 0.030 0.000 2.720 41 T HA -0.279 4.073 4.350 0.003 0.000 0.268 41 T C 1.772 176.464 174.700 -0.013 0.000 1.037 41 T CA 2.240 64.342 62.100 0.003 0.000 1.144 41 T CB -0.424 68.433 68.868 -0.018 0.000 0.864 41 T HN 0.702 nan 8.240 nan 0.000 0.444 42 M N 2.039 121.624 119.600 -0.025 0.000 2.159 42 M HA 0.138 4.620 4.480 0.003 0.000 0.263 42 M C 2.276 178.559 176.300 -0.028 0.000 1.063 42 M CA 1.855 57.133 55.300 -0.037 0.000 1.110 42 M CB -0.682 31.878 32.600 -0.068 0.000 1.374 42 M HN 0.098 nan 8.290 nan 0.000 0.411 43 A N 0.399 123.221 122.820 0.004 0.000 1.897 43 A HA -0.085 4.237 4.320 0.003 0.000 0.215 43 A C 2.186 179.750 177.584 -0.032 0.000 1.181 43 A CA 1.781 53.817 52.037 -0.002 0.000 0.620 43 A CB -0.629 18.422 19.000 0.085 0.000 0.821 43 A HN 0.650 nan 8.150 nan 0.000 0.443 44 K N -0.016 120.341 120.400 -0.072 0.000 2.032 44 K HA -0.164 4.158 4.320 0.003 0.000 0.209 44 K C 2.534 179.103 176.600 -0.051 0.000 1.048 44 K CA 1.999 58.165 56.287 -0.201 0.000 0.927 44 K CB -0.318 32.165 32.500 -0.028 0.000 0.712 44 K HN 0.451 nan 8.250 nan 0.000 0.441 45 K N 1.602 121.999 120.400 -0.005 0.000 2.063 45 K HA -0.122 4.200 4.320 0.003 0.000 0.208 45 K C 1.940 178.561 176.600 0.035 0.000 1.048 45 K CA 1.729 58.040 56.287 0.040 0.000 0.928 45 K CB -1.146 31.357 32.500 0.005 0.000 0.713 45 K HN 0.274 nan 8.250 nan 0.000 0.442 46 L N -1.136 120.033 121.223 -0.090 0.000 1.994 46 L HA -0.068 4.274 4.340 0.003 0.000 0.208 46 L C 2.563 179.241 176.870 -0.319 0.000 1.071 46 L CA 1.900 56.589 54.840 -0.252 0.000 0.745 46 L CB -0.202 41.621 42.059 -0.393 0.000 0.892 46 L HN 0.386 nan 8.230 nan 0.000 0.431 47 F N -0.517 119.341 119.950 -0.153 0.000 2.146 47 F HA -0.215 4.315 4.527 0.005 0.000 0.298 47 F C 2.571 178.432 175.800 0.101 0.000 1.096 47 F CA 1.821 59.769 58.000 -0.087 0.000 1.275 47 F CB -0.927 37.951 39.000 -0.203 0.000 1.008 47 F HN 0.282 nan 8.300 nan 0.000 0.480 48 H N 0.121 119.357 119.070 0.277 0.000 2.319 48 H HA -0.173 4.385 4.556 0.003 0.000 0.297 48 H C 1.666 177.071 175.328 0.129 0.000 1.097 48 H CA 2.276 58.481 56.048 0.262 0.000 1.285 48 H CB -0.326 29.581 29.762 0.241 0.000 1.368 48 H HN 0.040 nan 8.280 nan 0.000 0.495 49 D N -0.357 120.100 120.400 0.095 0.000 2.312 49 D HA -0.087 4.555 4.640 0.003 0.000 0.211 49 D C 1.629 177.915 176.300 -0.023 0.000 0.964 49 D CA 0.883 54.890 54.000 0.011 0.000 0.877 49 D CB -0.103 40.725 40.800 0.046 0.000 0.924 49 D HN 0.535 nan 8.370 nan 0.000 0.515 50 M N -0.313 119.271 119.600 -0.028 0.000 2.561 50 M HA 0.041 4.523 4.480 0.003 0.000 0.238 50 M C -0.078 176.254 176.300 0.053 0.000 1.131 50 M CA 0.092 55.392 55.300 0.001 0.000 1.046 50 M CB 0.265 32.837 32.600 -0.046 0.000 1.532 50 M HN -0.148 nan 8.290 nan 0.000 0.497 51 N N 0.604 119.320 118.700 0.028 0.000 2.747 51 N HA -0.124 4.618 4.740 0.003 0.000 0.249 51 N C -1.202 174.378 175.510 0.116 0.000 1.107 51 N CA 0.347 53.415 53.050 0.031 0.000 0.707 51 N CB -1.277 37.219 38.487 0.016 0.000 1.054 51 N HN 0.146 nan 8.380 nan 0.000 0.555 52 V N 1.444 121.481 119.914 0.204 0.000 2.370 52 V HA 0.244 4.366 4.120 0.003 0.000 0.279 52 V C 0.509 176.770 176.094 0.280 0.000 1.029 52 V CA -0.941 61.521 62.300 0.271 0.000 0.870 52 V CB 1.657 33.702 31.823 0.370 0.000 0.984 52 V HN 0.125 nan 8.190 nan 0.000 0.451 53 N N 4.540 123.341 118.700 0.169 0.000 2.483 53 N HA 0.249 4.991 4.740 0.003 0.000 0.264 53 N C -0.739 174.817 175.510 0.076 0.000 1.197 53 N CA 0.147 53.231 53.050 0.057 0.000 0.927 53 N CB 0.803 39.288 38.487 -0.003 0.000 1.065 53 N HN 0.722 nan 8.380 nan 0.000 0.461 54 Y N -1.328 118.938 120.300 -0.058 0.000 2.536 54 Y HA 0.603 5.156 4.550 0.005 0.000 0.347 54 Y C -0.140 175.699 175.900 -0.102 0.000 1.000 54 Y CA -1.619 56.392 58.100 -0.150 0.000 1.051 54 Y CB 0.962 39.266 38.460 -0.260 0.000 1.259 54 Y HN 0.219 nan 8.280 nan 0.000 0.468 55 K N 1.474 121.871 120.400 -0.005 0.000 2.211 55 K HA 0.634 4.956 4.320 0.003 0.000 0.275 55 K C -1.763 174.822 176.600 -0.026 0.000 1.024 55 K CA -0.505 55.744 56.287 -0.063 0.000 0.887 55 K CB 1.118 33.560 32.500 -0.096 0.000 1.084 55 K HN 0.696 nan 8.250 nan 0.000 0.463 56 V N 4.931 124.834 119.914 -0.019 0.000 2.427 56 V HA 0.402 4.524 4.120 0.003 0.000 0.286 56 V C -0.638 175.384 176.094 -0.120 0.000 1.034 56 V CA -0.993 61.295 62.300 -0.020 0.000 0.893 56 V CB 1.590 33.460 31.823 0.078 0.000 0.982 56 V HN 0.539 nan 8.190 nan 0.000 0.452 57 V N 4.328 124.119 119.914 -0.206 0.000 2.334 57 V HA 0.373 4.495 4.120 0.003 0.000 0.281 57 V C -0.005 176.063 176.094 -0.043 0.000 1.016 57 V CA -0.662 61.540 62.300 -0.163 0.000 0.832 57 V CB 1.472 33.142 31.823 -0.256 0.000 0.999 57 V HN 0.815 nan 8.190 nan 0.000 0.439 58 E N 5.160 125.338 120.200 -0.035 0.000 1.996 58 E HA 0.243 4.595 4.350 0.003 0.000 0.280 58 E C 0.876 177.467 176.600 -0.015 0.000 1.092 58 E CA -0.181 56.219 56.400 -0.001 0.000 0.862 58 E CB 1.504 31.201 29.700 -0.006 0.000 1.066 58 E HN 0.576 nan 8.360 nan 0.000 0.396 59 L N 1.977 123.219 121.223 0.033 0.000 2.131 59 L HA -0.211 4.131 4.340 0.003 0.000 0.210 59 L C 1.887 178.759 176.870 0.003 0.000 1.092 59 L CA 1.170 56.020 54.840 0.016 0.000 0.759 59 L CB -0.346 41.776 42.059 0.104 0.000 0.903 59 L HN 0.418 nan 8.230 nan 0.000 0.435 60 D N 0.364 120.775 120.400 0.018 0.000 2.310 60 D HA -0.176 4.466 4.640 0.003 0.000 0.212 60 D C 1.842 178.133 176.300 -0.014 0.000 0.965 60 D CA 1.018 55.025 54.000 0.010 0.000 0.879 60 D CB -0.116 40.696 40.800 0.020 0.000 0.921 60 D HN 0.396 nan 8.370 nan 0.000 0.510 61 L N -0.405 120.800 121.223 -0.030 0.000 2.556 61 L HA 0.235 4.577 4.340 0.003 0.000 0.226 61 L C 1.008 177.835 176.870 -0.072 0.000 1.089 61 L CA -0.149 54.664 54.840 -0.045 0.000 0.864 61 L CB 0.126 42.161 42.059 -0.039 0.000 1.067 61 L HN -0.102 nan 8.230 nan 0.000 0.477 62 L N 0.639 121.804 121.223 -0.096 0.000 2.397 62 L HA 0.063 4.405 4.340 0.003 0.000 0.271 62 L C 1.591 178.388 176.870 -0.122 0.000 1.148 62 L CA 0.106 54.867 54.840 -0.132 0.000 0.825 62 L CB 1.128 43.040 42.059 -0.246 0.000 1.117 62 L HN 0.102 nan 8.230 nan 0.000 0.456 63 E N 2.101 122.185 120.200 -0.194 0.000 2.085 63 E HA -0.216 4.136 4.350 0.003 0.000 0.194 63 E C 0.227 176.549 176.600 -0.463 0.000 0.994 63 E CA 1.663 57.828 56.400 -0.392 0.000 0.801 63 E CB 0.143 29.468 29.700 -0.624 0.000 0.743 63 E HN 0.590 nan 8.360 nan 0.000 0.453 64 Y N -0.770 119.607 120.300 0.128 0.000 2.774 64 Y HA 0.360 4.912 4.550 0.003 0.000 0.305 64 Y C 1.387 177.471 175.900 0.307 0.000 1.067 64 Y CA -0.062 58.157 58.100 0.198 0.000 1.304 64 Y CB 0.515 39.111 38.460 0.226 0.000 1.209 64 Y HN 0.055 nan 8.280 nan 0.000 0.543 65 G N 1.036 109.975 108.800 0.231 0.000 2.448 65 G HA2 -0.321 3.641 3.960 0.003 0.000 0.219 65 G HA3 -0.321 3.641 3.960 0.003 0.000 0.219 65 G C 1.644 176.693 174.900 0.249 0.000 1.127 65 G CA 1.218 46.434 45.100 0.194 0.000 0.766 65 G HN 0.496 nan 8.290 nan 0.000 0.552 66 N N 1.012 119.831 118.700 0.199 0.000 2.084 66 N HA -0.153 4.589 4.740 0.003 0.000 0.190 66 N C 1.999 177.605 175.510 0.160 0.000 1.030 66 N CA 1.643 54.784 53.050 0.152 0.000 0.849 66 N CB -0.929 37.626 38.487 0.112 0.000 1.012 66 N HN 0.438 nan 8.380 nan 0.000 0.423 67 Q N -0.541 119.374 119.800 0.192 0.000 2.135 67 Q HA -0.049 4.293 4.340 0.003 0.000 0.204 67 Q C 1.869 177.900 176.000 0.051 0.000 0.981 67 Q CA 1.399 57.262 55.803 0.100 0.000 0.856 67 Q CB -0.326 28.450 28.738 0.064 0.000 0.902 67 Q HN 0.372 nan 8.270 nan 0.000 0.425 68 F N 0.753 120.731 119.950 0.047 0.000 2.134 68 F HA -0.240 4.289 4.527 0.003 0.000 0.299 68 F C 2.610 178.390 175.800 -0.033 0.000 1.097 68 F CA 1.435 59.436 58.000 0.001 0.000 1.264 68 F CB -0.102 38.924 39.000 0.044 0.000 1.001 68 F HN 0.118 nan 8.300 nan 0.000 0.479 69 Q N 0.132 120.054 119.800 0.203 0.000 2.124 69 Q HA -0.205 4.137 4.340 0.003 0.000 0.202 69 Q C 1.685 177.734 176.000 0.082 0.000 0.977 69 Q CA 1.594 57.467 55.803 0.117 0.000 0.850 69 Q CB -0.069 28.737 28.738 0.112 0.000 0.901 69 Q HN 0.329 nan 8.270 nan 0.000 0.429 70 D N -0.044 120.397 120.400 0.069 0.000 2.097 70 D HA -0.153 4.489 4.640 0.003 0.000 0.195 70 D C 1.632 177.969 176.300 0.061 0.000 0.989 70 D CA 1.414 55.455 54.000 0.069 0.000 0.827 70 D CB -0.230 40.592 40.800 0.036 0.000 0.966 70 D HN 0.330 nan 8.370 nan 0.000 0.456 71 A N 0.458 123.262 122.820 -0.026 0.000 1.930 71 A HA -0.078 4.244 4.320 0.003 0.000 0.217 71 A C 2.378 179.903 177.584 -0.098 0.000 1.175 71 A CA 0.764 52.747 52.037 -0.090 0.000 0.627 71 A CB -0.712 18.175 19.000 -0.188 0.000 0.815 71 A HN 0.188 nan 8.150 nan 0.000 0.443 72 L N -1.879 119.292 121.223 -0.087 0.000 2.083 72 L HA -0.189 4.153 4.340 0.003 0.000 0.209 72 L C 2.548 179.368 176.870 -0.082 0.000 1.083 72 L CA 1.640 56.419 54.840 -0.101 0.000 0.752 72 L CB -0.660 41.337 42.059 -0.103 0.000 0.899 72 L HN 0.615 nan 8.230 nan 0.000 0.433 73 Y N 1.492 121.729 120.300 -0.105 0.000 2.128 73 Y HA -0.346 4.206 4.550 0.003 0.000 0.284 73 Y C 2.632 178.467 175.900 -0.110 0.000 1.154 73 Y CA 2.483 60.521 58.100 -0.102 0.000 1.149 73 Y CB -0.521 37.901 38.460 -0.065 0.000 0.976 73 Y HN 0.054 nan 8.280 nan 0.000 0.505 74 K N 0.503 120.727 120.400 -0.293 0.000 2.097 74 K HA -0.074 4.248 4.320 0.003 0.000 0.205 74 K C 2.040 178.451 176.600 -0.315 0.000 1.050 74 K CA 1.884 57.949 56.287 -0.369 0.000 0.938 74 K CB -0.899 31.515 32.500 -0.143 0.000 0.718 74 K HN 0.628 nan 8.250 nan 0.000 0.442 75 M N 0.831 120.291 119.600 -0.234 0.000 2.156 75 M HA -0.074 4.408 4.480 0.003 0.000 0.264 75 M C 2.490 178.636 176.300 -0.258 0.000 1.067 75 M CA 2.195 57.388 55.300 -0.179 0.000 1.131 75 M CB 0.098 32.645 32.600 -0.089 0.000 1.368 75 M HN 0.615 nan 8.290 nan 0.000 0.416 76 T N -4.550 109.763 114.554 -0.401 0.000 2.971 76 T HA 0.419 4.771 4.350 0.003 0.000 0.252 76 T C 1.383 175.805 174.700 -0.464 0.000 1.022 76 T CA 0.635 62.345 62.100 -0.650 0.000 0.980 76 T CB 0.793 68.845 68.868 -1.360 0.000 1.044 76 T HN 0.541 nan 8.240 nan 0.000 0.501 77 G N 0.148 108.705 108.800 -0.405 0.000 2.195 77 G HA2 -0.135 3.827 3.960 0.003 0.000 0.224 77 G HA3 -0.135 3.827 3.960 0.003 0.000 0.224 77 G C -0.144 174.737 174.900 -0.032 0.000 0.990 77 G CA 0.106 45.035 45.100 -0.286 0.000 0.639 77 G HN 0.827 nan 8.290 nan 0.000 0.514 78 E N -1.582 118.625 120.200 0.012 0.000 2.390 78 E HA 0.613 4.965 4.350 0.003 0.000 0.277 78 E C 0.503 177.190 176.600 0.146 0.000 0.939 78 E CA -0.270 56.230 56.400 0.166 0.000 0.769 78 E CB 1.406 31.150 29.700 0.075 0.000 1.251 78 E HN 0.691 nan 8.360 nan 0.000 0.450 79 R N -1.040 119.542 120.500 0.138 0.000 2.362 79 R HA 0.166 4.508 4.340 0.003 0.000 0.227 79 R C 0.869 177.207 176.300 0.064 0.000 0.905 79 R CA 0.186 56.341 56.100 0.092 0.000 1.067 79 R CB -0.149 30.172 30.300 0.035 0.000 1.078 79 R HN 0.512 nan 8.270 nan 0.000 0.516 80 T N -0.169 114.417 114.554 0.053 0.000 2.898 80 T HA 0.362 4.715 4.350 0.003 0.000 0.301 80 T C 0.663 175.413 174.700 0.083 0.000 1.049 80 T CA -0.626 61.501 62.100 0.045 0.000 1.095 80 T CB 1.532 70.399 68.868 -0.002 0.000 0.976 80 T HN 0.135 nan 8.240 nan 0.000 0.539 81 V N -0.482 119.489 119.914 0.094 0.000 2.612 81 V HA 0.721 4.843 4.120 0.003 0.000 0.301 81 V C -2.387 173.784 176.094 0.128 0.000 1.046 81 V CA -2.642 59.743 62.300 0.141 0.000 0.946 81 V CB 0.836 32.753 31.823 0.156 0.000 1.003 81 V HN 0.901 nan 8.190 nan 0.000 0.459 82 P HA 0.393 nan 4.420 nan 0.000 0.277 82 P C -1.097 176.350 177.300 0.244 0.000 1.240 82 P CA -0.426 62.799 63.100 0.208 0.000 0.798 82 P CB 0.848 32.661 31.700 0.189 0.000 0.979 83 R N 2.699 123.412 120.500 0.355 0.000 2.310 83 R HA 0.559 4.901 4.340 0.003 0.000 0.324 83 R C -0.169 176.442 176.300 0.518 0.000 0.955 83 R CA -0.687 55.682 56.100 0.448 0.000 0.830 83 R CB 0.852 31.405 30.300 0.423 0.000 1.154 83 R HN 0.548 nan 8.270 nan 0.000 0.458 84 I N 3.804 124.532 120.570 0.262 0.000 2.433 84 I HA 0.432 4.604 4.170 0.003 0.000 0.292 84 I C -0.546 175.524 176.117 -0.080 0.000 1.001 84 I CA -0.679 60.723 61.300 0.170 0.000 1.119 84 I CB 1.214 39.289 38.000 0.125 0.000 1.289 84 I HN 0.302 nan 8.210 nan 0.000 0.438 85 F N 5.047 125.098 119.950 0.170 0.000 2.520 85 F HA 0.673 5.203 4.527 0.005 0.000 0.322 85 F C -0.284 175.534 175.800 0.029 0.000 1.103 85 F CA -1.007 57.076 58.000 0.139 0.000 0.926 85 F CB 2.116 41.249 39.000 0.221 0.000 1.154 85 F HN -0.016 nan 8.300 nan 0.000 0.453 86 V N 2.500 122.520 119.914 0.176 0.000 2.623 86 V HA 0.324 4.446 4.120 0.003 0.000 0.304 86 V C -0.112 176.028 176.094 0.077 0.000 1.054 86 V CA -1.133 61.212 62.300 0.076 0.000 0.882 86 V CB 1.555 33.404 31.823 0.043 0.000 1.002 86 V HN 0.852 nan 8.190 nan 0.000 0.424 87 N N 3.401 122.127 118.700 0.044 0.000 2.725 87 N HA -0.200 4.542 4.740 0.003 0.000 0.249 87 N C 1.062 176.624 175.510 0.086 0.000 1.103 87 N CA 1.969 55.041 53.050 0.036 0.000 0.707 87 N CB -1.011 37.479 38.487 0.004 0.000 1.043 87 N HN 1.832 nan 8.380 nan 0.000 0.553 88 G N -2.979 105.906 108.800 0.141 0.000 2.162 88 G HA2 -0.279 3.683 3.960 0.003 0.000 0.260 88 G HA3 -0.279 3.683 3.960 0.003 0.000 0.260 88 G C 0.168 175.253 174.900 0.308 0.000 0.976 88 G CA 0.713 45.924 45.100 0.185 0.000 0.655 88 G HN 0.683 nan 8.290 nan 0.000 0.533 89 T N 0.830 115.560 114.554 0.294 0.000 2.771 89 T HA 0.500 4.852 4.350 0.003 0.000 0.281 89 T C -0.292 174.533 174.700 0.208 0.000 0.982 89 T CA -0.453 61.789 62.100 0.236 0.000 0.978 89 T CB 1.375 70.301 68.868 0.096 0.000 0.930 89 T HN 0.507 nan 8.240 nan 0.000 0.447 90 F N 5.322 125.238 119.950 -0.055 0.000 2.541 90 F HA 0.258 4.787 4.527 0.003 0.000 0.378 90 F C 1.097 176.745 175.800 -0.252 0.000 1.068 90 F CA -1.024 56.656 58.000 -0.532 0.000 1.199 90 F CB 0.172 38.847 39.000 -0.542 0.000 1.091 90 F HN 0.613 nan 8.300 nan 0.000 0.555 91 I N 2.832 122.790 120.570 -1.019 0.000 4.035 91 I HA 0.648 4.820 4.170 0.003 0.000 0.321 91 I C 0.814 176.412 176.117 -0.866 0.000 1.289 91 I CA 0.506 61.394 61.300 -0.686 0.000 1.236 91 I CB -0.157 37.667 38.000 -0.294 0.000 1.076 91 I HN 0.760 nan 8.210 nan 0.000 0.418 92 G N 0.387 108.302 108.800 -1.475 0.000 2.325 92 G HA2 0.286 4.248 3.960 0.003 0.000 0.285 92 G HA3 0.286 4.248 3.960 0.003 0.000 0.285 92 G C -0.369 174.377 174.900 -0.257 0.000 1.303 92 G CA -0.539 44.107 45.100 -0.757 0.000 0.970 92 G HN 0.472 nan 8.290 nan 0.000 0.490 93 G N -1.281 107.507 108.800 -0.019 0.000 2.574 93 G HA2 0.690 4.652 3.960 0.003 0.000 0.248 93 G HA3 0.690 4.652 3.960 0.003 0.000 0.248 93 G C 1.515 176.433 174.900 0.031 0.000 1.422 93 G CA 1.150 46.279 45.100 0.047 0.000 1.051 93 G HN 1.851 nan 8.290 nan 0.000 0.560 94 A N -1.328 121.529 122.820 0.062 0.000 1.873 94 A HA 0.000 4.322 4.320 0.003 0.000 0.215 94 A C 2.458 180.101 177.584 0.097 0.000 1.186 94 A CA 2.584 54.686 52.037 0.108 0.000 0.616 94 A CB -1.148 17.989 19.000 0.229 0.000 0.823 94 A HN 0.532 nan 8.150 nan 0.000 0.442 95 T N 0.440 115.041 114.554 0.079 0.000 2.684 95 T HA -0.142 4.210 4.350 0.003 0.000 0.267 95 T C 1.521 176.267 174.700 0.076 0.000 1.036 95 T CA 1.537 63.688 62.100 0.085 0.000 1.148 95 T CB -0.440 68.454 68.868 0.043 0.000 0.863 95 T HN 0.492 nan 8.240 nan 0.000 0.436 96 D N 0.999 121.410 120.400 0.018 0.000 2.097 96 D HA -0.077 4.565 4.640 0.003 0.000 0.195 96 D C 2.315 178.599 176.300 -0.027 0.000 0.989 96 D CA 1.347 55.334 54.000 -0.022 0.000 0.827 96 D CB -0.545 40.206 40.800 -0.083 0.000 0.966 96 D HN 0.327 nan 8.370 nan 0.000 0.456 97 T N -0.066 114.474 114.554 -0.024 0.000 2.720 97 T HA -0.210 4.142 4.350 0.003 0.000 0.268 97 T C 1.785 176.471 174.700 -0.024 0.000 1.037 97 T CA 1.623 63.697 62.100 -0.043 0.000 1.144 97 T CB -0.423 68.417 68.868 -0.045 0.000 0.864 97 T HN 0.312 nan 8.240 nan 0.000 0.444 98 H N 1.132 120.169 119.070 -0.054 0.000 2.353 98 H HA 0.053 4.610 4.556 0.003 0.000 0.300 98 H C 2.481 177.810 175.328 0.000 0.000 1.090 98 H CA 1.752 57.790 56.048 -0.017 0.000 1.327 98 H CB -0.085 29.674 29.762 -0.005 0.000 1.383 98 H HN 0.215 nan 8.280 nan 0.000 0.508 99 R N 0.097 120.570 120.500 -0.045 0.000 2.073 99 R HA -0.103 4.239 4.340 0.003 0.000 0.234 99 R C 2.219 178.449 176.300 -0.118 0.000 1.134 99 R CA 1.793 57.838 56.100 -0.092 0.000 0.952 99 R CB -0.311 29.979 30.300 -0.018 0.000 0.850 99 R HN 0.410 nan 8.270 nan 0.000 0.433 100 L N -0.397 120.778 121.223 -0.080 0.000 2.083 100 L HA -0.189 4.153 4.340 0.003 0.000 0.209 100 L C 2.644 179.471 176.870 -0.073 0.000 1.083 100 L CA 1.564 56.360 54.840 -0.074 0.000 0.752 100 L CB -0.649 41.373 42.059 -0.061 0.000 0.899 100 L HN 0.380 nan 8.230 nan 0.000 0.433 101 H N 0.341 119.292 119.070 -0.198 0.000 2.326 101 H HA -0.180 4.378 4.556 0.003 0.000 0.301 101 H C 2.411 177.612 175.328 -0.212 0.000 1.081 101 H CA 2.061 57.981 56.048 -0.214 0.000 1.334 101 H CB 0.000 29.607 29.762 -0.259 0.000 1.385 101 H HN -0.047 nan 8.280 nan 0.000 0.504 102 K N 0.688 120.841 120.400 -0.412 0.000 2.152 102 K HA -0.129 4.193 4.320 0.003 0.000 0.206 102 K C 1.918 178.363 176.600 -0.258 0.000 1.048 102 K CA 1.902 57.956 56.287 -0.389 0.000 0.933 102 K CB -0.314 31.968 32.500 -0.363 0.000 0.721 102 K HN 0.735 nan 8.250 nan 0.000 0.447 103 E N -1.825 118.257 120.200 -0.196 0.000 2.442 103 E HA 0.158 4.510 4.350 0.003 0.000 0.195 103 E C 1.063 177.591 176.600 -0.120 0.000 1.030 103 E CA 0.407 56.728 56.400 -0.131 0.000 0.869 103 E CB 0.256 29.899 29.700 -0.096 0.000 0.857 103 E HN 0.640 nan 8.360 nan 0.000 0.505 104 G N 1.867 110.579 108.800 -0.147 0.000 2.137 104 G HA2 -0.333 3.629 3.960 0.003 0.000 0.237 104 G HA3 -0.333 3.629 3.960 0.003 0.000 0.237 104 G C 0.761 175.618 174.900 -0.071 0.000 1.002 104 G CA 0.611 45.645 45.100 -0.110 0.000 0.702 104 G HN 0.226 nan 8.290 nan 0.000 0.515 105 K N -1.109 119.252 120.400 -0.065 0.000 2.361 105 K HA 0.336 4.658 4.320 0.003 0.000 0.196 105 K C 2.294 178.870 176.600 -0.040 0.000 1.039 105 K CA 0.733 56.990 56.287 -0.049 0.000 1.001 105 K CB 0.106 32.576 32.500 -0.050 0.000 0.795 105 K HN 0.324 nan 8.250 nan 0.000 0.495 106 L N 0.700 121.909 121.223 -0.024 0.000 2.102 106 L HA 0.007 4.349 4.340 0.003 0.000 0.202 106 L C 1.847 178.700 176.870 -0.029 0.000 1.076 106 L CA 1.118 55.957 54.840 -0.002 0.000 0.761 106 L CB -0.239 41.831 42.059 0.018 0.000 0.921 106 L HN 0.020 nan 8.230 nan 0.000 0.444 107 L N 0.307 121.491 121.223 -0.065 0.000 2.093 107 L HA -0.021 4.321 4.340 0.003 0.000 0.208 107 L C -0.640 176.000 176.870 -0.384 0.000 1.085 107 L CA 1.770 56.480 54.840 -0.217 0.000 0.755 107 L CB -1.619 40.312 42.059 -0.214 0.000 0.904 107 L HN 0.157 nan 8.230 nan 0.000 0.435 108 P HA -0.174 nan 4.420 nan 0.000 0.216 108 P C 2.096 179.354 177.300 -0.070 0.000 1.150 108 P CA 1.427 64.459 63.100 -0.114 0.000 0.837 108 P CB 0.003 31.678 31.700 -0.042 0.000 0.786 109 L N -1.357 119.825 121.223 -0.069 0.000 2.046 109 L HA -0.140 4.202 4.340 0.003 0.000 0.208 109 L C 2.332 179.148 176.870 -0.090 0.000 1.077 109 L CA 1.291 56.100 54.840 -0.051 0.000 0.747 109 L CB -1.048 40.995 42.059 -0.026 0.000 0.896 109 L HN -0.120 nan 8.230 nan 0.000 0.432 110 V N -0.661 119.180 119.914 -0.122 0.000 2.343 110 V HA -0.318 3.804 4.120 0.003 0.000 0.247 110 V C 2.264 178.143 176.094 -0.359 0.000 1.051 110 V CA 1.862 64.040 62.300 -0.203 0.000 1.036 110 V CB -0.836 30.937 31.823 -0.083 0.000 0.654 110 V HN 0.502 nan 8.190 nan 0.000 0.451 111 H N -0.499 118.439 119.070 -0.220 0.000 2.389 111 H HA -0.158 4.400 4.556 0.004 0.000 0.299 111 H C 2.531 177.771 175.328 -0.147 0.000 1.081 111 H CA 1.228 57.184 56.048 -0.153 0.000 1.345 111 H CB 0.085 29.855 29.762 0.013 0.000 1.393 111 H HN 0.490 nan 8.280 nan 0.000 0.520 112 Q N 0.019 119.824 119.800 0.009 0.000 2.152 112 Q HA -0.214 4.128 4.340 0.003 0.000 0.206 112 Q C 2.598 178.567 176.000 -0.051 0.000 0.985 112 Q CA 1.417 57.215 55.803 -0.007 0.000 0.863 112 Q CB -0.268 28.466 28.738 -0.008 0.000 0.904 112 Q HN 0.474 nan 8.270 nan 0.000 0.422 113 c N -0.278 118.216 118.600 -0.176 0.000 2.385 113 c HA -0.207 4.365 4.570 0.003 0.000 0.275 113 c C 2.443 176.523 174.090 -0.018 0.000 1.207 113 c CA 0.935 57.157 56.329 -0.180 0.000 1.760 113 c CB -0.904 41.336 42.510 -0.451 0.000 2.051 113 c HN 0.536 nan 8.230 nan 0.000 0.467 114 Y N 0.429 120.766 120.300 0.062 0.000 2.206 114 Y HA 0.231 4.783 4.550 0.003 0.000 0.292 114 Y C 1.799 177.714 175.900 0.025 0.000 1.123 114 Y CA 0.724 58.846 58.100 0.038 0.000 1.142 114 Y CB -1.701 36.778 38.460 0.032 0.000 1.006 114 Y HN 0.302 nan 8.280 nan 0.000 0.518 115 L N 0.000 121.321 121.223 0.163 0.000 2.949 115 L HA 0.000 4.342 4.340 0.003 0.000 0.249 115 L CA 0.000 54.896 54.840 0.093 0.000 0.813 115 L CB 0.000 42.101 42.059 0.070 0.000 0.961 115 L HN 0.000 nan 8.230 nan 0.000 0.502