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 3k6c_1_G DATA FIRST_RESID 3 DATA SEQUENCE NDGYFEPTQE LSDETRDXHR AIISLREELE AVDLYNQRVN ACKDKELKAI DATA SEQUENCE LAHNRDEEKE HAAXLLEWIR RCDPAFDKEL KDYLFTNKPI A 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.540 175.510 0.050 0.000 1.280 3 N CA 0.000 53.050 53.050 0.000 0.000 0.885 3 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 4 D N 0.794 121.245 120.400 0.085 0.000 2.378 4 D HA 0.139 4.779 4.640 0.000 0.000 0.227 4 D C 1.474 177.861 176.300 0.145 0.000 1.012 4 D CA 0.992 55.083 54.000 0.153 0.000 0.905 4 D CB -0.447 40.536 40.800 0.305 0.000 0.895 4 D HN 1.018 nan 8.370 nan 0.000 0.532 5 G N -0.649 108.253 108.800 0.169 0.000 2.168 5 G HA2 -0.326 3.634 3.960 0.000 0.000 0.263 5 G HA3 -0.326 3.634 3.960 0.000 0.000 0.263 5 G C -0.415 174.583 174.900 0.163 0.000 0.977 5 G CA 0.140 45.408 45.100 0.281 0.000 0.659 5 G HN 0.404 nan 8.290 nan 0.000 0.533 6 Y N -0.385 119.976 120.300 0.102 0.000 2.454 6 Y HA 0.608 5.158 4.550 -0.000 0.000 0.345 6 Y C 0.839 176.789 175.900 0.085 0.000 0.970 6 Y CA -1.122 56.968 58.100 -0.016 0.000 1.204 6 Y CB 0.625 39.033 38.460 -0.086 0.000 1.122 6 Y HN 0.035 nan 8.280 nan 0.000 0.514 7 F N 0.417 120.408 119.950 0.069 0.000 2.727 7 F HA 0.216 4.743 4.527 -0.000 0.000 0.302 7 F C 0.499 176.320 175.800 0.035 0.000 1.097 7 F CA 0.184 58.210 58.000 0.043 0.000 1.330 7 F CB 0.495 39.509 39.000 0.023 0.000 1.084 7 F HN 0.306 nan 8.300 nan 0.000 0.578 8 E N -0.091 120.229 120.200 0.200 0.000 2.293 8 E HA 0.343 4.693 4.350 0.000 0.000 0.270 8 E C -2.514 174.103 176.600 0.028 0.000 0.879 8 E CA -2.479 53.980 56.400 0.099 0.000 0.756 8 E CB 1.420 31.174 29.700 0.091 0.000 1.208 8 E HN -0.191 nan 8.360 nan 0.000 0.428 9 P HA -0.051 nan 4.420 nan 0.000 0.264 9 P C 1.059 178.285 177.300 -0.124 0.000 1.183 9 P CA 0.403 63.460 63.100 -0.072 0.000 0.763 9 P CB 0.436 32.105 31.700 -0.050 0.000 0.807 10 T N -0.266 114.134 114.554 -0.256 0.000 2.759 10 T HA -0.275 4.075 4.350 0.000 0.000 0.269 10 T C 1.640 176.246 174.700 -0.156 0.000 1.042 10 T CA 1.237 63.130 62.100 -0.346 0.000 1.140 10 T CB -0.770 67.779 68.868 -0.530 0.000 0.864 10 T HN 0.430 nan 8.240 nan 0.000 0.455 11 Q N 1.033 120.763 119.800 -0.116 0.000 2.364 11 Q HA -0.118 4.222 4.340 0.000 0.000 0.209 11 Q C 1.587 177.565 176.000 -0.037 0.000 0.977 11 Q CA 1.248 57.013 55.803 -0.064 0.000 0.885 11 Q CB -0.108 28.598 28.738 -0.053 0.000 0.941 11 Q HN 0.730 nan 8.270 nan 0.000 0.464 12 E N -0.296 119.884 120.200 -0.034 0.000 2.463 12 E HA 0.128 4.478 4.350 0.000 0.000 0.193 12 E C -0.526 176.077 176.600 0.006 0.000 1.041 12 E CA -0.125 56.269 56.400 -0.009 0.000 0.879 12 E CB 0.449 30.147 29.700 -0.003 0.000 0.997 12 E HN 0.262 nan 8.360 nan 0.000 0.478 13 L N 0.854 122.080 121.223 0.005 0.000 2.346 13 L HA 0.297 4.637 4.340 0.000 0.000 0.274 13 L C 0.462 177.357 176.870 0.042 0.000 1.007 13 L CA -0.996 53.866 54.840 0.036 0.000 0.818 13 L CB 1.787 43.885 42.059 0.065 0.000 1.284 13 L HN -0.075 nan 8.230 nan 0.000 0.424 14 S N -0.300 115.434 115.700 0.056 0.000 2.600 14 S HA 0.090 4.560 4.470 0.000 0.000 0.265 14 S C 0.565 175.213 174.600 0.080 0.000 1.325 14 S CA -0.418 57.816 58.200 0.058 0.000 1.002 14 S CB 0.956 64.190 63.200 0.057 0.000 0.921 14 S HN 0.651 nan 8.310 nan 0.000 0.554 15 D N 0.789 121.234 120.400 0.074 0.000 2.123 15 D HA -0.120 4.520 4.640 0.000 0.000 0.196 15 D C 1.791 178.165 176.300 0.122 0.000 0.992 15 D CA 1.797 55.851 54.000 0.091 0.000 0.833 15 D CB -0.449 40.395 40.800 0.073 0.000 0.954 15 D HN 0.868 nan 8.370 nan 0.000 0.455 16 E N -0.101 120.169 120.200 0.117 0.000 2.033 16 E HA -0.188 4.162 4.350 0.000 0.000 0.199 16 E C 1.786 178.488 176.600 0.170 0.000 1.011 16 E CA 1.833 58.319 56.400 0.143 0.000 0.815 16 E CB 0.004 29.766 29.700 0.104 0.000 0.755 16 E HN 0.098 nan 8.360 nan 0.000 0.451 17 T N 0.430 115.071 114.554 0.145 0.000 2.759 17 T HA -0.153 4.197 4.350 0.000 0.000 0.269 17 T C 1.827 176.656 174.700 0.215 0.000 1.042 17 T CA 1.424 63.619 62.100 0.159 0.000 1.140 17 T CB -0.194 68.749 68.868 0.125 0.000 0.864 17 T HN 0.184 nan 8.240 nan 0.000 0.455 18 R N 0.582 121.215 120.500 0.221 0.000 2.115 18 R HA 0.031 4.371 4.340 0.000 0.000 0.226 18 R C 0.706 177.155 176.300 0.249 0.000 1.100 18 R CA 0.565 56.844 56.100 0.299 0.000 0.980 18 R CB -0.057 30.406 30.300 0.271 0.000 0.875 18 R HN 0.375 nan 8.270 nan 0.000 0.445 22 R N 0.872 121.236 120.500 -0.228 0.000 2.105 22 R HA -0.020 4.320 4.340 0.000 0.000 0.239 22 R C 2.186 178.324 176.300 -0.270 0.000 1.135 22 R CA 1.703 57.620 56.100 -0.305 0.000 0.967 22 R CB -0.238 29.955 30.300 -0.178 0.000 0.861 22 R HN 0.387 nan 8.270 nan 0.000 0.442 23 A N 1.022 123.731 122.820 -0.186 0.000 1.872 23 A HA -0.077 4.243 4.320 0.000 0.000 0.214 23 A C 2.151 179.697 177.584 -0.063 0.000 1.187 23 A CA 0.941 52.897 52.037 -0.136 0.000 0.614 23 A CB -0.374 18.638 19.000 0.019 0.000 0.826 23 A HN 0.141 nan 8.150 nan 0.000 0.442 24 I N -0.504 120.054 120.570 -0.020 0.000 2.142 24 I HA -0.250 3.920 4.170 0.000 0.000 0.240 24 I C 2.453 178.531 176.117 -0.065 0.000 1.078 24 I CA 1.658 62.955 61.300 -0.004 0.000 1.343 24 I CB -0.247 37.789 38.000 0.060 0.000 1.046 24 I HN 0.391 nan 8.210 nan 0.000 0.405 25 I N 0.111 120.578 120.570 -0.171 0.000 2.315 25 I HA -0.285 3.885 4.170 0.000 0.000 0.248 25 I C 2.564 178.601 176.117 -0.133 0.000 1.117 25 I CA 1.296 62.489 61.300 -0.178 0.000 1.404 25 I CB 0.072 37.868 38.000 -0.340 0.000 1.071 25 I HN 0.158 nan 8.210 nan 0.000 0.419 26 S N 0.758 116.366 115.700 -0.154 0.000 2.368 26 S HA -0.199 4.271 4.470 0.000 0.000 0.225 26 S C 1.770 176.336 174.600 -0.056 0.000 1.030 26 S CA 1.530 59.667 58.200 -0.105 0.000 0.999 26 S CB -0.447 62.674 63.200 -0.133 0.000 0.844 26 S HN 0.420 nan 8.310 nan 0.000 0.459 27 L N 2.161 123.356 121.223 -0.047 0.000 1.994 27 L HA -0.042 4.298 4.340 0.000 0.000 0.208 27 L C 2.217 179.084 176.870 -0.005 0.000 1.071 27 L CA 1.734 56.565 54.840 -0.015 0.000 0.745 27 L CB -0.654 41.399 42.059 -0.009 0.000 0.892 27 L HN 0.099 nan 8.230 nan 0.000 0.431 28 R N -0.253 120.241 120.500 -0.009 0.000 2.134 28 R HA -0.251 4.089 4.340 0.000 0.000 0.248 28 R C 2.172 178.469 176.300 -0.006 0.000 1.143 28 R CA 2.227 58.325 56.100 -0.003 0.000 0.957 28 R CB -0.539 29.759 30.300 -0.004 0.000 0.867 28 R HN 0.560 nan 8.270 nan 0.000 0.441 29 E N -0.071 120.120 120.200 -0.015 0.000 2.077 29 E HA -0.185 4.165 4.350 0.000 0.000 0.193 29 E C 2.057 178.661 176.600 0.005 0.000 0.989 29 E CA 1.049 57.442 56.400 -0.011 0.000 0.800 29 E CB 0.063 29.752 29.700 -0.019 0.000 0.746 29 E HN 0.314 nan 8.360 nan 0.000 0.452 30 E N 0.537 120.751 120.200 0.022 0.000 2.028 30 E HA -0.177 4.173 4.350 0.000 0.000 0.191 30 E C 2.227 178.846 176.600 0.032 0.000 0.988 30 E CA 0.676 57.105 56.400 0.049 0.000 0.799 30 E CB -0.318 29.429 29.700 0.078 0.000 0.755 30 E HN 0.144 nan 8.360 nan 0.000 0.447 31 L N 1.555 122.790 121.223 0.021 0.000 2.064 31 L HA -0.255 4.085 4.340 0.000 0.000 0.216 31 L C 2.384 179.258 176.870 0.007 0.000 1.077 31 L CA 1.837 56.685 54.840 0.014 0.000 0.766 31 L CB -0.753 41.312 42.059 0.011 0.000 0.890 31 L HN 0.241 nan 8.230 nan 0.000 0.435 32 E N -1.090 119.107 120.200 -0.003 0.000 2.072 32 E HA -0.153 4.197 4.350 0.000 0.000 0.190 32 E C 2.220 178.795 176.600 -0.042 0.000 0.982 32 E CA 0.851 57.239 56.400 -0.021 0.000 0.803 32 E CB -0.021 29.663 29.700 -0.027 0.000 0.755 32 E HN 0.456 nan 8.360 nan 0.000 0.453 33 A N 0.527 123.323 122.820 -0.040 0.000 1.930 33 A HA -0.109 4.211 4.320 0.000 0.000 0.217 33 A C 2.345 179.946 177.584 0.028 0.000 1.175 33 A CA 1.172 53.155 52.037 -0.090 0.000 0.627 33 A CB -0.571 18.417 19.000 -0.020 0.000 0.815 33 A HN 0.212 nan 8.150 nan 0.000 0.443 34 V N 0.614 120.574 119.914 0.076 0.000 2.233 34 V HA -0.282 3.838 4.120 0.000 0.000 0.247 34 V C 2.477 178.614 176.094 0.072 0.000 1.050 34 V CA 2.507 64.866 62.300 0.098 0.000 1.010 34 V CB -0.762 31.088 31.823 0.045 0.000 0.637 34 V HN 0.656 nan 8.190 nan 0.000 0.444 35 D N -0.061 120.354 120.400 0.025 0.000 2.106 35 D HA -0.170 4.470 4.640 0.000 0.000 0.191 35 D C 2.106 178.408 176.300 0.003 0.000 0.997 35 D CA 1.669 55.676 54.000 0.011 0.000 0.834 35 D CB -0.282 40.516 40.800 -0.004 0.000 0.956 35 D HN 0.363 nan 8.370 nan 0.000 0.448 36 L N -0.650 120.548 121.223 -0.040 0.000 1.989 36 L HA -0.243 4.097 4.340 0.000 0.000 0.211 36 L C 2.635 179.473 176.870 -0.053 0.000 1.071 36 L CA 1.302 56.087 54.840 -0.091 0.000 0.749 36 L CB -0.736 41.210 42.059 -0.189 0.000 0.890 36 L HN 0.139 nan 8.230 nan 0.000 0.431 37 Y N 0.367 120.659 120.300 -0.013 0.000 2.128 37 Y HA -0.280 4.270 4.550 0.000 0.000 0.284 37 Y C 2.492 178.385 175.900 -0.012 0.000 1.154 37 Y CA 1.607 59.699 58.100 -0.013 0.000 1.149 37 Y CB -0.897 37.549 38.460 -0.023 0.000 0.976 37 Y HN 0.247 nan 8.280 nan 0.000 0.505 38 N N -0.120 118.676 118.700 0.159 0.000 2.037 38 N HA -0.248 4.492 4.740 0.000 0.000 0.196 38 N C 1.756 177.300 175.510 0.058 0.000 1.034 38 N CA 2.104 55.202 53.050 0.080 0.000 0.861 38 N CB -0.277 38.240 38.487 0.050 0.000 1.039 38 N HN 0.434 nan 8.380 nan 0.000 0.427 39 Q N -0.478 119.347 119.800 0.042 0.000 2.167 39 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 39 Q C 2.075 178.095 176.000 0.033 0.000 0.970 39 Q CA 0.999 56.816 55.803 0.025 0.000 0.855 39 Q CB 0.015 28.757 28.738 0.007 0.000 0.911 39 Q HN 0.342 nan 8.270 nan 0.000 0.438 40 R N -0.249 120.282 120.500 0.053 0.000 2.073 40 R HA -0.071 4.269 4.340 0.000 0.000 0.229 40 R C 2.337 178.679 176.300 0.070 0.000 1.120 40 R CA 0.880 57.018 56.100 0.063 0.000 0.967 40 R CB -0.264 30.090 30.300 0.089 0.000 0.862 40 R HN 0.056 nan 8.270 nan 0.000 0.436 41 V N 2.006 121.969 119.914 0.082 0.000 2.252 41 V HA -0.344 3.776 4.120 0.000 0.000 0.249 41 V C 2.141 178.256 176.094 0.034 0.000 1.056 41 V CA 2.139 64.471 62.300 0.054 0.000 1.022 41 V CB -0.640 31.210 31.823 0.045 0.000 0.641 41 V HN 0.408 nan 8.190 nan 0.000 0.445 42 N N 0.410 119.128 118.700 0.030 0.000 2.104 42 N HA -0.149 4.591 4.740 0.000 0.000 0.190 42 N C 1.564 177.085 175.510 0.018 0.000 1.024 42 N CA 1.981 55.044 53.050 0.020 0.000 0.853 42 N CB -0.258 38.239 38.487 0.018 0.000 1.008 42 N HN 0.484 nan 8.380 nan 0.000 0.424 43 A N -0.647 122.186 122.820 0.021 0.000 2.178 43 A HA 0.137 4.457 4.320 0.000 0.000 0.211 43 A C 1.277 178.872 177.584 0.018 0.000 1.157 43 A CA -0.146 51.901 52.037 0.017 0.000 0.780 43 A CB -0.643 18.366 19.000 0.015 0.000 0.828 43 A HN 0.416 nan 8.150 nan 0.000 0.476 44 C N -0.328 118.986 119.300 0.024 0.000 2.689 44 C HA 0.393 4.853 4.460 0.000 0.000 0.409 44 C C 1.716 176.716 174.990 0.017 0.000 1.293 44 C CA 0.262 59.295 59.018 0.024 0.000 2.136 44 C CB 0.509 28.267 27.740 0.031 0.000 2.719 44 C HN 0.598 nan 8.230 nan 0.000 0.644 45 K N 1.125 121.535 120.400 0.015 0.000 2.325 45 K HA 0.171 4.491 4.320 0.000 0.000 0.203 45 K C 0.484 177.090 176.600 0.010 0.000 1.128 45 K CA 0.409 56.703 56.287 0.011 0.000 0.931 45 K CB -0.257 32.249 32.500 0.009 0.000 1.125 45 K HN 0.815 nan 8.250 nan 0.000 0.487 46 D N 1.222 121.629 120.400 0.011 0.000 2.417 46 D HA -0.035 4.605 4.640 0.000 0.000 0.250 46 D C 0.320 176.626 176.300 0.009 0.000 1.166 46 D CA 0.395 54.401 54.000 0.009 0.000 0.881 46 D CB 0.943 41.749 40.800 0.010 0.000 1.164 46 D HN 0.018 nan 8.370 nan 0.000 0.467 47 K N 2.990 123.393 120.400 0.005 0.000 2.097 47 K HA -0.141 4.179 4.320 0.000 0.000 0.206 47 K C 1.655 178.255 176.600 0.001 0.000 1.049 47 K CA 1.070 57.359 56.287 0.003 0.000 0.933 47 K CB 0.253 32.753 32.500 0.000 0.000 0.717 47 K HN 0.572 nan 8.250 nan 0.000 0.442 48 E N 0.692 120.891 120.200 -0.001 0.000 2.072 48 E HA -0.151 4.199 4.350 0.000 0.000 0.190 48 E C 1.964 178.562 176.600 -0.002 0.000 0.982 48 E CA 0.422 56.818 56.400 -0.005 0.000 0.803 48 E CB -0.036 29.660 29.700 -0.007 0.000 0.755 48 E HN 0.027 nan 8.360 nan 0.000 0.453 49 L N 2.115 123.343 121.223 0.007 0.000 1.990 49 L HA -0.262 4.078 4.340 0.000 0.000 0.213 49 L C 2.273 179.154 176.870 0.018 0.000 1.072 49 L CA 1.987 56.837 54.840 0.017 0.000 0.755 49 L CB -0.549 41.526 42.059 0.025 0.000 0.889 49 L HN -0.049 nan 8.230 nan 0.000 0.432 50 K N -0.946 119.463 120.400 0.015 0.000 2.089 50 K HA -0.235 4.085 4.320 0.000 0.000 0.210 50 K C 1.940 178.540 176.600 -0.000 0.000 1.048 50 K CA 1.806 58.101 56.287 0.013 0.000 0.926 50 K CB -0.314 32.193 32.500 0.011 0.000 0.714 50 K HN 0.442 nan 8.250 nan 0.000 0.448 51 A N 1.006 123.823 122.820 -0.005 0.000 1.873 51 A HA -0.107 4.213 4.320 0.000 0.000 0.215 51 A C 2.119 179.697 177.584 -0.010 0.000 1.186 51 A CA 1.632 53.663 52.037 -0.010 0.000 0.616 51 A CB -0.595 18.395 19.000 -0.016 0.000 0.823 51 A HN 0.376 nan 8.150 nan 0.000 0.442 52 I N -0.197 120.363 120.570 -0.017 0.000 2.163 52 I HA -0.306 3.864 4.170 0.000 0.000 0.243 52 I C 2.406 178.482 176.117 -0.068 0.000 1.085 52 I CA 1.355 62.646 61.300 -0.016 0.000 1.347 52 I CB -0.485 37.511 38.000 -0.007 0.000 1.044 52 I HN 0.291 nan 8.210 nan 0.000 0.408 53 L N 0.576 121.754 121.223 -0.076 0.000 2.017 53 L HA -0.217 4.123 4.340 0.000 0.000 0.208 53 L C 2.900 179.570 176.870 -0.332 0.000 1.073 53 L CA 1.465 56.196 54.840 -0.182 0.000 0.745 53 L CB -0.841 41.253 42.059 0.057 0.000 0.894 53 L HN 0.256 nan 8.230 nan 0.000 0.432 54 A N -0.843 121.892 122.820 -0.141 0.000 1.908 54 A HA -0.286 4.034 4.320 0.000 0.000 0.218 54 A C 2.321 179.814 177.584 -0.152 0.000 1.181 54 A CA 1.867 53.833 52.037 -0.119 0.000 0.627 54 A CB -1.000 17.973 19.000 -0.045 0.000 0.818 54 A HN 0.569 nan 8.150 nan 0.000 0.445 55 H N 0.403 119.357 119.070 -0.194 0.000 2.293 55 H HA -0.149 4.407 4.556 0.000 0.000 0.300 55 H C 1.803 176.981 175.328 -0.250 0.000 1.082 55 H CA 2.026 57.968 56.048 -0.177 0.000 1.308 55 H CB -0.207 29.477 29.762 -0.130 0.000 1.375 55 H HN 0.411 nan 8.280 nan 0.000 0.495 56 N N 1.060 119.486 118.700 -0.456 0.000 2.094 56 N HA -0.177 4.563 4.740 0.000 0.000 0.191 56 N C 2.253 177.403 175.510 -0.601 0.000 1.023 56 N CA 1.172 53.862 53.050 -0.601 0.000 0.857 56 N CB -0.659 37.363 38.487 -0.775 0.000 1.013 56 N HN 0.450 nan 8.380 nan 0.000 0.426 57 R N 0.878 120.992 120.500 -0.643 0.000 2.096 57 R HA -0.112 4.228 4.340 0.000 0.000 0.235 57 R C 0.725 176.903 176.300 -0.204 0.000 1.127 57 R CA 1.530 57.461 56.100 -0.281 0.000 0.968 57 R CB -0.002 30.197 30.300 -0.168 0.000 0.861 57 R HN 0.168 nan 8.270 nan 0.000 0.440 58 D N 0.412 120.663 120.400 -0.248 0.000 2.123 58 D HA -0.125 4.515 4.640 0.000 0.000 0.200 58 D C 1.728 177.889 176.300 -0.232 0.000 0.976 58 D CA 1.177 55.062 54.000 -0.192 0.000 0.831 58 D CB -0.198 40.511 40.800 -0.152 0.000 0.974 58 D HN 0.435 nan 8.370 nan 0.000 0.469 59 E N 0.773 120.757 120.200 -0.359 0.000 2.110 59 E HA -0.141 4.209 4.350 0.000 0.000 0.193 59 E C 1.886 178.129 176.600 -0.595 0.000 0.988 59 E CA 0.637 56.792 56.400 -0.408 0.000 0.804 59 E CB 0.062 29.489 29.700 -0.456 0.000 0.745 59 E HN 0.293 nan 8.360 nan 0.000 0.458 60 E N 1.246 121.133 120.200 -0.521 0.000 2.153 60 E HA -0.183 4.167 4.350 0.000 0.000 0.194 60 E C 1.803 178.311 176.600 -0.153 0.000 0.988 60 E CA 0.888 57.048 56.400 -0.400 0.000 0.811 60 E CB -0.183 29.452 29.700 -0.107 0.000 0.746 60 E HN 0.268 nan 8.360 nan 0.000 0.466 61 K N 0.872 121.200 120.400 -0.119 0.000 2.113 61 K HA -0.205 4.115 4.320 0.000 0.000 0.208 61 K C 2.206 178.797 176.600 -0.016 0.000 1.047 61 K CA 1.478 57.736 56.287 -0.049 0.000 0.928 61 K CB -0.075 32.396 32.500 -0.048 0.000 0.716 61 K HN 0.181 nan 8.250 nan 0.000 0.446 62 E N 0.413 120.592 120.200 -0.034 0.000 2.046 62 E HA -0.170 4.180 4.350 0.000 0.000 0.190 62 E C 1.795 178.481 176.600 0.143 0.000 0.982 62 E CA 0.945 57.373 56.400 0.047 0.000 0.800 62 E CB 0.027 29.757 29.700 0.051 0.000 0.756 62 E HN 0.474 nan 8.360 nan 0.000 0.449 63 H N -0.126 118.934 119.070 -0.017 0.000 2.289 63 H HA -0.215 4.341 4.556 -0.000 0.000 0.294 63 H C 2.164 177.483 175.328 -0.015 0.000 1.095 63 H CA 0.897 56.934 56.048 -0.018 0.000 1.256 63 H CB -0.112 29.639 29.762 -0.019 0.000 1.359 63 H HN 0.310 nan 8.280 nan 0.000 0.487 64 A N 1.855 124.752 122.820 0.127 0.000 1.873 64 A HA -0.085 4.235 4.320 0.000 0.000 0.218 64 A C 1.838 179.448 177.584 0.043 0.000 1.193 64 A CA 1.107 53.180 52.037 0.059 0.000 0.629 64 A CB -0.952 18.070 19.000 0.036 0.000 0.826 64 A HN 0.461 nan 8.150 nan 0.000 0.447 68 L N 0.927 122.154 121.223 0.006 0.000 2.341 68 L HA 0.075 4.415 4.340 0.000 0.000 0.214 68 L C 2.051 178.873 176.870 -0.080 0.000 1.115 68 L CA 1.815 56.600 54.840 -0.092 0.000 0.820 68 L CB -0.047 41.949 42.059 -0.105 0.000 0.944 68 L HN 0.300 nan 8.230 nan 0.000 0.452 69 E N -0.414 119.792 120.200 0.010 0.000 2.031 69 E HA -0.319 4.031 4.350 0.000 0.000 0.193 69 E C 1.931 178.552 176.600 0.035 0.000 0.994 69 E CA 2.066 58.479 56.400 0.023 0.000 0.800 69 E CB -0.807 28.926 29.700 0.056 0.000 0.752 69 E HN 0.570 nan 8.360 nan 0.000 0.447 70 W N 0.860 122.119 121.300 -0.069 0.000 2.338 70 W HA -0.160 4.500 4.660 -0.000 0.000 0.304 70 W C 1.867 178.338 176.519 -0.079 0.000 1.212 70 W CA 2.181 59.490 57.345 -0.059 0.000 1.264 70 W CB -0.245 29.185 29.460 -0.050 0.000 1.142 70 W HN 0.120 nan 8.180 nan 0.000 0.512 71 I N 0.285 120.893 120.570 0.062 0.000 2.118 71 I HA -0.403 3.767 4.170 0.000 0.000 0.241 71 I C 2.774 178.716 176.117 -0.292 0.000 1.070 71 I CA 1.935 63.135 61.300 -0.167 0.000 1.327 71 I CB -0.937 36.910 38.000 -0.255 0.000 1.034 71 I HN -0.029 nan 8.210 nan 0.000 0.405 72 R N 1.131 121.482 120.500 -0.249 0.000 2.136 72 R HA -0.238 4.102 4.340 0.000 0.000 0.242 72 R C 2.442 178.648 176.300 -0.157 0.000 1.131 72 R CA 2.063 58.072 56.100 -0.152 0.000 0.937 72 R CB -0.240 30.007 30.300 -0.089 0.000 0.863 72 R HN 0.354 nan 8.270 nan 0.000 0.435 73 R N -0.546 119.818 120.500 -0.226 0.000 2.237 73 R HA -0.084 4.256 4.340 0.000 0.000 0.219 73 R C 1.717 177.850 176.300 -0.279 0.000 1.080 73 R CA 1.176 57.141 56.100 -0.225 0.000 0.995 73 R CB -0.087 30.069 30.300 -0.239 0.000 0.875 73 R HN 0.478 nan 8.270 nan 0.000 0.462 74 C N -1.563 117.503 119.300 -0.389 0.000 2.969 74 C HA 0.370 4.830 4.460 0.000 0.000 0.260 74 C C -0.430 174.434 174.990 -0.209 0.000 1.618 74 C CA -0.986 57.820 59.018 -0.353 0.000 1.774 74 C CB -0.232 27.151 27.740 -0.595 0.000 3.063 74 C HN 0.041 nan 8.230 nan 0.000 0.506 75 D N 1.450 121.779 120.400 -0.118 0.000 2.328 75 D HA 0.279 4.919 4.640 0.000 0.000 0.243 75 D C -1.762 174.564 176.300 0.045 0.000 1.324 75 D CA -1.112 52.890 54.000 0.004 0.000 0.966 75 D CB 2.068 42.929 40.800 0.101 0.000 1.324 75 D HN 0.042 nan 8.370 nan 0.000 0.549 76 P HA -0.114 nan 4.420 nan 0.000 0.218 76 P C 1.110 178.441 177.300 0.052 0.000 1.148 76 P CA 0.801 63.917 63.100 0.026 0.000 0.822 76 P CB 0.395 32.100 31.700 0.008 0.000 0.784 77 A N -1.323 121.533 122.820 0.058 0.000 1.930 77 A HA -0.101 4.219 4.320 0.000 0.000 0.215 77 A C 2.076 179.698 177.584 0.063 0.000 1.176 77 A CA 0.821 52.880 52.037 0.037 0.000 0.632 77 A CB -1.507 17.495 19.000 0.004 0.000 0.819 77 A HN 0.026 nan 8.150 nan 0.000 0.445 78 F N 0.895 120.846 119.950 0.003 0.000 2.113 78 F HA -0.091 4.436 4.527 0.000 0.000 0.297 78 F C 1.992 177.803 175.800 0.019 0.000 1.103 78 F CA 1.531 59.538 58.000 0.012 0.000 1.248 78 F CB -0.499 38.504 39.000 0.005 0.000 0.999 78 F HN 0.399 nan 8.300 nan 0.000 0.475 79 D N 0.205 120.762 120.400 0.263 0.000 2.126 79 D HA -0.273 4.367 4.640 0.000 0.000 0.190 79 D C 2.290 178.668 176.300 0.130 0.000 1.001 79 D CA 1.908 55.996 54.000 0.148 0.000 0.841 79 D CB -0.348 40.492 40.800 0.067 0.000 0.949 79 D HN 0.173 nan 8.370 nan 0.000 0.446 80 K N -0.059 120.399 120.400 0.096 0.000 2.074 80 K HA -0.247 4.073 4.320 0.000 0.000 0.209 80 K C 2.009 178.653 176.600 0.073 0.000 1.048 80 K CA 1.575 57.898 56.287 0.060 0.000 0.926 80 K CB -0.131 32.390 32.500 0.035 0.000 0.713 80 K HN 0.071 nan 8.250 nan 0.000 0.444 81 E N 0.714 120.980 120.200 0.109 0.000 2.072 81 E HA -0.038 4.312 4.350 0.000 0.000 0.190 81 E C 1.986 178.724 176.600 0.230 0.000 0.982 81 E CA 0.771 57.262 56.400 0.152 0.000 0.803 81 E CB -0.055 29.692 29.700 0.077 0.000 0.755 81 E HN 0.296 nan 8.360 nan 0.000 0.453 82 L N 0.352 121.718 121.223 0.239 0.000 2.131 82 L HA -0.158 4.182 4.340 0.000 0.000 0.210 82 L C 2.460 179.428 176.870 0.163 0.000 1.092 82 L CA 1.147 56.118 54.840 0.218 0.000 0.759 82 L CB -0.355 41.831 42.059 0.211 0.000 0.903 82 L HN 0.109 nan 8.230 nan 0.000 0.435 83 K N 0.602 121.074 120.400 0.121 0.000 2.002 83 K HA -0.258 4.062 4.320 0.000 0.000 0.209 83 K C 1.718 178.333 176.600 0.025 0.000 1.048 83 K CA 2.155 58.488 56.287 0.076 0.000 0.930 83 K CB -0.073 32.453 32.500 0.045 0.000 0.714 83 K HN 0.152 nan 8.250 nan 0.000 0.438 84 D N -1.469 118.907 120.400 -0.039 0.000 2.149 84 D HA -0.165 4.475 4.640 0.000 0.000 0.198 84 D C 1.138 177.208 176.300 -0.384 0.000 0.990 84 D CA 1.447 55.291 54.000 -0.261 0.000 0.839 84 D CB 0.182 40.741 40.800 -0.402 0.000 0.948 84 D HN 0.330 nan 8.370 nan 0.000 0.460 85 Y N -1.258 119.058 120.300 0.027 0.000 2.589 85 Y HA 0.289 4.839 4.550 0.000 0.000 0.271 85 Y C 0.233 176.129 175.900 -0.008 0.000 1.107 85 Y CA -0.587 57.518 58.100 0.008 0.000 1.273 85 Y CB 0.132 38.590 38.460 -0.005 0.000 1.266 85 Y HN -0.140 nan 8.280 nan 0.000 0.504 86 L N 0.549 121.853 121.223 0.134 0.000 2.461 86 L HA 0.068 4.408 4.340 0.000 0.000 0.272 86 L C -0.383 176.536 176.870 0.081 0.000 1.197 86 L CA -0.027 54.798 54.840 -0.026 0.000 0.836 86 L CB -0.607 41.413 42.059 -0.065 0.000 1.105 86 L HN 0.229 nan 8.230 nan 0.000 0.477 87 F N 0.724 120.707 119.950 0.055 0.000 2.667 87 F HA -0.253 4.274 4.527 0.000 0.000 0.250 87 F C 0.452 176.271 175.800 0.032 0.000 1.029 87 F CA 0.658 58.680 58.000 0.037 0.000 0.944 87 F CB -2.136 36.880 39.000 0.027 0.000 0.994 87 F HN 0.565 nan 8.300 nan 0.000 0.842 88 T N -0.431 114.199 114.554 0.126 0.000 2.812 88 T HA 0.554 4.904 4.350 0.000 0.000 0.294 88 T C 0.472 175.212 174.700 0.067 0.000 1.159 88 T CA -0.842 61.312 62.100 0.090 0.000 1.008 88 T CB 2.068 70.982 68.868 0.076 0.000 1.289 88 T HN 0.209 nan 8.240 nan 0.000 0.514 89 N N -0.186 118.546 118.700 0.054 0.000 2.011 89 N HA 0.082 4.822 4.740 0.000 0.000 0.228 89 N C -0.408 175.125 175.510 0.037 0.000 1.378 89 N CA -0.113 52.963 53.050 0.043 0.000 0.852 89 N CB 0.904 39.414 38.487 0.040 0.000 1.111 89 N HN 0.598 nan 8.380 nan 0.000 0.497 90 K N 1.848 122.271 120.400 0.038 0.000 2.295 90 K HA 0.427 4.747 4.320 0.000 0.000 0.270 90 K C -2.379 174.252 176.600 0.052 0.000 1.011 90 K CA -1.144 55.164 56.287 0.035 0.000 0.953 90 K CB -0.206 32.308 32.500 0.022 0.000 0.956 90 K HN -0.244 nan 8.250 nan 0.000 0.477 91 P HA -0.058 nan 4.420 nan 0.000 0.267 91 P C -0.742 176.607 177.300 0.081 0.000 1.195 91 P CA 0.272 63.401 63.100 0.048 0.000 0.773 91 P CB 0.297 32.018 31.700 0.035 0.000 0.837 92 I N 1.300 121.913 120.570 0.072 0.000 2.330 92 I HA 0.544 4.714 4.170 0.000 0.000 0.286 92 I C 0.416 176.563 176.117 0.050 0.000 1.025 92 I CA -0.256 61.100 61.300 0.094 0.000 1.197 92 I CB 0.959 38.975 38.000 0.027 0.000 1.358 92 I HN 0.333 nan 8.210 nan 0.000 0.467 93 A N 0.000 122.873 122.820 0.088 0.000 2.254 93 A HA 0.000 4.320 4.320 0.000 0.000 0.244 93 A CA 0.000 52.066 52.037 0.048 0.000 0.836 93 A CB 0.000 19.026 19.000 0.044 0.000 0.831 93 A HN 0.000 nan 8.150 nan 0.000 0.486