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_D DATA FIRST_RESID 4 DATA SEQUENCE DGYFEPTQEL SDETRDXHRA IISLREELEA VDLYNQRVNA CKDKELKAIL DATA SEQUENCE AHNRDEEKEH AAXLLEWIRR CDPAFDKELK DYLFTNKPIA HE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.372 176.300 0.120 0.000 2.045 4 D CA 0.000 54.048 54.000 0.081 0.000 0.868 4 D CB 0.000 40.840 40.800 0.067 0.000 0.688 5 G N 2.153 111.078 108.800 0.207 0.000 2.399 5 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 5 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 5 G C -0.244 174.637 174.900 -0.032 0.000 1.096 5 G CA 0.117 45.333 45.100 0.194 0.000 0.650 5 G HN 0.415 nan 8.290 nan 0.000 0.512 6 Y N 0.760 121.092 120.300 0.054 0.000 2.404 6 Y HA 0.671 5.221 4.550 -0.000 0.000 0.344 6 Y C 0.673 176.617 175.900 0.073 0.000 0.970 6 Y CA -0.884 57.199 58.100 -0.028 0.000 1.180 6 Y CB 0.657 39.069 38.460 -0.081 0.000 1.138 6 Y HN 0.089 nan 8.280 nan 0.000 0.510 7 F N 0.025 120.002 119.950 0.045 0.000 2.721 7 F HA 0.213 4.740 4.527 -0.000 0.000 0.301 7 F C 0.625 176.440 175.800 0.026 0.000 1.096 7 F CA 0.135 58.152 58.000 0.028 0.000 1.308 7 F CB 0.492 39.496 39.000 0.007 0.000 1.086 7 F HN 0.312 nan 8.300 nan 0.000 0.587 8 E N 0.098 120.414 120.200 0.193 0.000 2.277 8 E HA 0.361 4.710 4.350 -0.000 0.000 0.266 8 E C -2.488 174.131 176.600 0.032 0.000 0.901 8 E CA -2.566 53.890 56.400 0.094 0.000 0.782 8 E CB 1.042 30.791 29.700 0.082 0.000 1.228 8 E HN -0.193 nan 8.360 nan 0.000 0.424 9 P HA -0.030 nan 4.420 nan 0.000 0.265 9 P C 1.008 178.241 177.300 -0.112 0.000 1.193 9 P CA 0.307 63.366 63.100 -0.068 0.000 0.765 9 P CB 0.394 32.064 31.700 -0.049 0.000 0.823 10 T N -0.328 114.082 114.554 -0.240 0.000 2.788 10 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 10 T C 1.516 176.127 174.700 -0.149 0.000 1.044 10 T CA 1.022 62.929 62.100 -0.323 0.000 1.139 10 T CB -0.754 67.789 68.868 -0.541 0.000 0.867 10 T HN 0.500 nan 8.240 nan 0.000 0.454 11 Q N 1.306 121.038 119.800 -0.113 0.000 2.443 11 Q HA -0.106 4.234 4.340 -0.000 0.000 0.213 11 Q C 1.445 177.423 176.000 -0.036 0.000 0.982 11 Q CA 1.468 57.233 55.803 -0.062 0.000 0.894 11 Q CB -0.459 28.247 28.738 -0.053 0.000 0.947 11 Q HN 0.708 nan 8.270 nan 0.000 0.480 12 E N 0.252 120.431 120.200 -0.034 0.000 2.472 12 E HA 0.247 4.597 4.350 -0.000 0.000 0.196 12 E C -0.042 176.562 176.600 0.007 0.000 1.033 12 E CA -0.176 56.218 56.400 -0.009 0.000 0.886 12 E CB 0.487 30.184 29.700 -0.005 0.000 0.944 12 E HN 0.283 nan 8.360 nan 0.000 0.492 13 L N 1.359 122.586 121.223 0.008 0.000 2.325 13 L HA 0.291 4.631 4.340 -0.000 0.000 0.278 13 L C 0.477 177.373 176.870 0.043 0.000 1.023 13 L CA -0.948 53.915 54.840 0.040 0.000 0.811 13 L CB 1.667 43.769 42.059 0.072 0.000 1.249 13 L HN -0.037 nan 8.230 nan 0.000 0.431 14 S N -0.411 115.323 115.700 0.057 0.000 2.584 14 S HA 0.047 4.517 4.470 -0.000 0.000 0.270 14 S C 0.587 175.235 174.600 0.080 0.000 1.346 14 S CA -0.675 57.561 58.200 0.059 0.000 1.018 14 S CB 0.968 64.204 63.200 0.059 0.000 0.899 14 S HN 0.614 nan 8.310 nan 0.000 0.542 15 D N 0.870 121.313 120.400 0.072 0.000 2.172 15 D HA -0.174 4.465 4.640 -0.000 0.000 0.196 15 D C 1.685 178.055 176.300 0.117 0.000 0.999 15 D CA 1.773 55.826 54.000 0.087 0.000 0.856 15 D CB -0.256 40.586 40.800 0.070 0.000 0.934 15 D HN 0.882 nan 8.370 nan 0.000 0.453 16 E N -0.035 120.234 120.200 0.115 0.000 2.047 16 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 16 E C 1.713 178.414 176.600 0.168 0.000 0.987 16 E CA 1.273 57.758 56.400 0.142 0.000 0.799 16 E CB 0.105 29.869 29.700 0.107 0.000 0.752 16 E HN 0.093 nan 8.360 nan 0.000 0.449 17 T N 0.789 115.429 114.554 0.144 0.000 2.788 17 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 17 T C 1.827 176.652 174.700 0.209 0.000 1.044 17 T CA 1.279 63.474 62.100 0.158 0.000 1.139 17 T CB -0.140 68.802 68.868 0.125 0.000 0.867 17 T HN 0.188 nan 8.240 nan 0.000 0.454 18 R N 0.688 121.316 120.500 0.213 0.000 2.119 18 R HA 0.065 4.405 4.340 -0.000 0.000 0.222 18 R C 0.672 177.103 176.300 0.217 0.000 1.088 18 R CA 0.440 56.709 56.100 0.283 0.000 0.984 18 R CB -0.097 30.366 30.300 0.272 0.000 0.884 18 R HN 0.363 nan 8.270 nan 0.000 0.447 22 R N 0.914 121.224 120.500 -0.316 0.000 2.103 22 R HA -0.025 4.315 4.340 -0.000 0.000 0.242 22 R C 2.230 178.344 176.300 -0.311 0.000 1.142 22 R CA 1.733 57.622 56.100 -0.352 0.000 0.960 22 R CB -0.279 29.895 30.300 -0.212 0.000 0.858 22 R HN 0.376 nan 8.270 nan 0.000 0.439 23 A N 1.030 123.697 122.820 -0.254 0.000 1.873 23 A HA -0.107 4.212 4.320 -0.000 0.000 0.215 23 A C 2.162 179.688 177.584 -0.097 0.000 1.186 23 A CA 1.119 53.033 52.037 -0.204 0.000 0.616 23 A CB -0.419 18.504 19.000 -0.129 0.000 0.823 23 A HN 0.167 nan 8.150 nan 0.000 0.442 24 I N -0.557 119.985 120.570 -0.046 0.000 2.179 24 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 24 I C 2.436 178.510 176.117 -0.071 0.000 1.088 24 I CA 1.504 62.799 61.300 -0.009 0.000 1.357 24 I CB -0.201 37.840 38.000 0.068 0.000 1.051 24 I HN 0.417 nan 8.210 nan 0.000 0.409 25 I N -0.045 120.413 120.570 -0.186 0.000 2.315 25 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 25 I C 2.585 178.623 176.117 -0.131 0.000 1.117 25 I CA 1.199 62.393 61.300 -0.176 0.000 1.404 25 I CB 0.080 37.892 38.000 -0.312 0.000 1.071 25 I HN 0.136 nan 8.210 nan 0.000 0.419 26 S N 0.971 116.576 115.700 -0.158 0.000 2.359 26 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 26 S C 1.832 176.396 174.600 -0.061 0.000 1.035 26 S CA 1.849 59.983 58.200 -0.110 0.000 1.018 26 S CB -0.563 62.554 63.200 -0.139 0.000 0.876 26 S HN 0.468 nan 8.310 nan 0.000 0.448 27 L N 2.002 123.193 121.223 -0.054 0.000 2.042 27 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 27 L C 2.166 179.029 176.870 -0.011 0.000 1.076 27 L CA 1.722 56.550 54.840 -0.021 0.000 0.749 27 L CB -0.509 41.540 42.059 -0.016 0.000 0.893 27 L HN 0.121 nan 8.230 nan 0.000 0.432 28 R N -0.375 120.115 120.500 -0.016 0.000 2.081 28 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 28 R C 2.190 178.483 176.300 -0.011 0.000 1.131 28 R CA 1.849 57.944 56.100 -0.008 0.000 0.960 28 R CB -0.402 29.894 30.300 -0.006 0.000 0.856 28 R HN 0.521 nan 8.270 nan 0.000 0.436 29 E N 0.187 120.376 120.200 -0.019 0.000 2.077 29 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 29 E C 1.889 178.489 176.600 -0.001 0.000 0.989 29 E CA 1.150 57.540 56.400 -0.016 0.000 0.800 29 E CB 0.063 29.749 29.700 -0.023 0.000 0.746 29 E HN 0.245 nan 8.360 nan 0.000 0.452 30 E N 0.572 120.781 120.200 0.014 0.000 2.072 30 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 30 E C 1.909 178.523 176.600 0.023 0.000 0.985 30 E CA 0.656 57.081 56.400 0.041 0.000 0.801 30 E CB 0.025 29.771 29.700 0.076 0.000 0.750 30 E HN 0.161 nan 8.360 nan 0.000 0.452 31 L N 0.418 121.647 121.223 0.011 0.000 2.046 31 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 31 L C 2.579 179.448 176.870 -0.002 0.000 1.077 31 L CA 1.485 56.328 54.840 0.005 0.000 0.747 31 L CB -0.402 41.658 42.059 0.003 0.000 0.896 31 L HN 0.248 nan 8.230 nan 0.000 0.432 32 E N 0.386 120.579 120.200 -0.011 0.000 2.058 32 E HA -0.273 4.076 4.350 -0.000 0.000 0.194 32 E C 2.246 178.816 176.600 -0.051 0.000 0.997 32 E CA 1.264 57.647 56.400 -0.028 0.000 0.801 32 E CB -0.032 29.649 29.700 -0.031 0.000 0.746 32 E HN 0.451 nan 8.360 nan 0.000 0.450 33 A N 0.586 123.375 122.820 -0.051 0.000 1.917 33 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 33 A C 2.433 180.019 177.584 0.003 0.000 1.182 33 A CA 1.823 53.807 52.037 -0.089 0.000 0.633 33 A CB -0.903 18.104 19.000 0.012 0.000 0.819 33 A HN 0.250 nan 8.150 nan 0.000 0.448 34 V N 0.458 120.406 119.914 0.056 0.000 2.295 34 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 34 V C 2.462 178.593 176.094 0.062 0.000 1.049 34 V CA 2.446 64.798 62.300 0.085 0.000 1.024 34 V CB -0.778 31.069 31.823 0.040 0.000 0.648 34 V HN 0.665 nan 8.190 nan 0.000 0.447 35 D N -0.104 120.306 120.400 0.017 0.000 2.104 35 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 35 D C 1.925 178.222 176.300 -0.005 0.000 0.994 35 D CA 1.428 55.431 54.000 0.005 0.000 0.830 35 D CB -0.126 40.669 40.800 -0.009 0.000 0.959 35 D HN 0.231 nan 8.370 nan 0.000 0.452 36 L N -0.079 121.113 121.223 -0.052 0.000 2.017 36 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 36 L C 2.421 179.256 176.870 -0.059 0.000 1.073 36 L CA 1.276 56.058 54.840 -0.098 0.000 0.745 36 L CB -1.423 40.521 42.059 -0.192 0.000 0.894 36 L HN 0.150 nan 8.230 nan 0.000 0.432 37 Y N -0.150 120.145 120.300 -0.007 0.000 2.165 37 Y HA -0.260 4.290 4.550 0.000 0.000 0.286 37 Y C 2.663 178.560 175.900 -0.006 0.000 1.155 37 Y CA 1.484 59.580 58.100 -0.006 0.000 1.164 37 Y CB -0.891 37.561 38.460 -0.012 0.000 0.978 37 Y HN 0.340 nan 8.280 nan 0.000 0.513 38 N N 0.024 118.814 118.700 0.151 0.000 2.120 38 N HA -0.185 4.554 4.740 -0.000 0.000 0.188 38 N C 1.652 177.196 175.510 0.056 0.000 1.024 38 N CA 1.724 54.823 53.050 0.081 0.000 0.852 38 N CB -0.169 38.348 38.487 0.051 0.000 1.003 38 N HN 0.420 nan 8.380 nan 0.000 0.424 39 Q N -0.434 119.392 119.800 0.042 0.000 2.079 39 Q HA -0.042 4.297 4.340 -0.000 0.000 0.200 39 Q C 2.187 178.208 176.000 0.035 0.000 0.974 39 Q CA 1.094 56.913 55.803 0.026 0.000 0.840 39 Q CB -0.035 28.708 28.738 0.009 0.000 0.898 39 Q HN 0.360 nan 8.270 nan 0.000 0.430 40 R N -0.051 120.481 120.500 0.054 0.000 2.073 40 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 40 R C 2.367 178.707 176.300 0.066 0.000 1.134 40 R CA 1.234 57.374 56.100 0.065 0.000 0.952 40 R CB -0.515 29.844 30.300 0.098 0.000 0.850 40 R HN 0.063 nan 8.270 nan 0.000 0.433 41 V N 2.045 122.007 119.914 0.079 0.000 2.282 41 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 41 V C 2.158 178.272 176.094 0.034 0.000 1.057 41 V CA 2.046 64.378 62.300 0.052 0.000 1.032 41 V CB -0.634 31.216 31.823 0.045 0.000 0.645 41 V HN 0.417 nan 8.190 nan 0.000 0.447 42 N N 0.235 118.954 118.700 0.031 0.000 2.166 42 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 42 N C 1.563 177.085 175.510 0.019 0.000 1.019 42 N CA 1.856 54.919 53.050 0.021 0.000 0.856 42 N CB -0.118 38.380 38.487 0.018 0.000 0.993 42 N HN 0.486 nan 8.380 nan 0.000 0.426 43 A N -0.652 122.181 122.820 0.022 0.000 2.169 43 A HA 0.158 4.478 4.320 -0.000 0.000 0.210 43 A C 1.093 178.688 177.584 0.019 0.000 1.168 43 A CA -0.227 51.821 52.037 0.017 0.000 0.813 43 A CB -0.574 18.436 19.000 0.016 0.000 0.861 43 A HN 0.380 nan 8.150 nan 0.000 0.481 44 C N 2.237 121.551 119.300 0.024 0.000 2.596 44 C HA 0.237 4.697 4.460 -0.000 0.000 0.414 44 C C 0.481 175.481 174.990 0.017 0.000 1.396 44 C CA -0.068 58.964 59.018 0.024 0.000 1.698 44 C CB -0.512 27.246 27.740 0.030 0.000 2.572 44 C HN 0.380 nan 8.230 nan 0.000 0.604 45 K N 4.588 124.997 120.400 0.014 0.000 3.082 45 K HA 0.281 4.600 4.320 -0.000 0.000 0.203 45 K C -0.648 175.958 176.600 0.009 0.000 1.177 45 K CA 0.093 56.386 56.287 0.010 0.000 1.041 45 K CB 0.215 32.720 32.500 0.009 0.000 1.312 45 K HN 0.791 nan 8.250 nan 0.000 0.526 46 D N 0.938 121.344 120.400 0.010 0.000 2.688 46 D HA 0.097 4.737 4.640 -0.000 0.000 0.210 46 D C 0.365 176.669 176.300 0.006 0.000 1.333 46 D CA -0.211 53.794 54.000 0.007 0.000 0.920 46 D CB 1.212 42.016 40.800 0.008 0.000 1.554 46 D HN -0.088 nan 8.370 nan 0.000 0.579 47 K N 1.777 122.179 120.400 0.003 0.000 2.063 47 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 47 K C 1.187 177.785 176.600 -0.004 0.000 1.048 47 K CA 1.377 57.664 56.287 0.000 0.000 0.928 47 K CB 0.317 32.816 32.500 -0.002 0.000 0.713 47 K HN 0.352 nan 8.250 nan 0.000 0.442 48 E N 1.065 121.262 120.200 -0.005 0.000 2.007 48 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 48 E C 1.847 178.441 176.600 -0.009 0.000 0.999 48 E CA 0.791 57.184 56.400 -0.011 0.000 0.811 48 E CB -0.355 29.339 29.700 -0.011 0.000 0.762 48 E HN 0.065 nan 8.360 nan 0.000 0.450 49 L N 1.563 122.786 121.223 -0.000 0.000 1.997 49 L HA -0.289 4.051 4.340 -0.000 0.000 0.216 49 L C 2.102 178.977 176.870 0.009 0.000 1.074 49 L CA 2.099 56.944 54.840 0.009 0.000 0.763 49 L CB -0.539 41.531 42.059 0.019 0.000 0.890 49 L HN 0.051 nan 8.230 nan 0.000 0.434 50 K N -1.007 119.399 120.400 0.009 0.000 2.059 50 K HA -0.262 4.057 4.320 -0.000 0.000 0.212 50 K C 1.977 178.574 176.600 -0.005 0.000 1.050 50 K CA 1.797 58.089 56.287 0.009 0.000 0.927 50 K CB -0.371 32.134 32.500 0.008 0.000 0.714 50 K HN 0.514 nan 8.250 nan 0.000 0.447 51 A N 0.565 123.379 122.820 -0.011 0.000 1.933 51 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 51 A C 2.001 179.572 177.584 -0.023 0.000 1.175 51 A CA 1.641 53.668 52.037 -0.017 0.000 0.628 51 A CB -0.467 18.518 19.000 -0.024 0.000 0.814 51 A HN 0.318 nan 8.150 nan 0.000 0.444 52 I N -0.135 120.414 120.570 -0.036 0.000 2.286 52 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 52 I C 2.347 178.406 176.117 -0.097 0.000 1.104 52 I CA 0.754 62.025 61.300 -0.048 0.000 1.397 52 I CB -0.406 37.571 38.000 -0.038 0.000 1.072 52 I HN 0.263 nan 8.210 nan 0.000 0.417 53 L N 0.372 121.538 121.223 -0.094 0.000 1.971 53 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 53 L C 2.773 179.441 176.870 -0.336 0.000 1.072 53 L CA 1.831 56.557 54.840 -0.189 0.000 0.758 53 L CB -1.030 41.048 42.059 0.030 0.000 0.889 53 L HN 0.292 nan 8.230 nan 0.000 0.433 54 A N -1.278 121.459 122.820 -0.138 0.000 1.933 54 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 54 A C 2.273 179.781 177.584 -0.126 0.000 1.175 54 A CA 1.709 53.683 52.037 -0.105 0.000 0.628 54 A CB -0.940 18.038 19.000 -0.036 0.000 0.814 54 A HN 0.571 nan 8.150 nan 0.000 0.444 55 H N 0.404 119.359 119.070 -0.191 0.000 2.270 55 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 55 H C 1.814 176.998 175.328 -0.240 0.000 1.077 55 H CA 1.981 57.926 56.048 -0.172 0.000 1.294 55 H CB -0.194 29.488 29.762 -0.134 0.000 1.371 55 H HN 0.400 nan 8.280 nan 0.000 0.491 56 N N 0.971 119.481 118.700 -0.316 0.000 2.137 56 N HA -0.174 4.565 4.740 -0.000 0.000 0.190 56 N C 2.213 177.426 175.510 -0.495 0.000 1.017 56 N CA 1.114 53.893 53.050 -0.452 0.000 0.859 56 N CB -0.604 37.497 38.487 -0.643 0.000 1.002 56 N HN 0.447 nan 8.380 nan 0.000 0.428 57 R N 0.690 120.845 120.500 -0.576 0.000 2.115 57 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 57 R C 0.434 176.638 176.300 -0.160 0.000 1.111 57 R CA 1.277 57.246 56.100 -0.218 0.000 0.976 57 R CB 0.084 30.318 30.300 -0.111 0.000 0.870 57 R HN 0.099 nan 8.270 nan 0.000 0.445 58 D N 0.376 120.640 120.400 -0.227 0.000 2.213 58 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 58 D C 1.563 177.720 176.300 -0.239 0.000 0.961 58 D CA 0.789 54.675 54.000 -0.189 0.000 0.853 58 D CB 0.007 40.713 40.800 -0.156 0.000 0.967 58 D HN 0.362 nan 8.370 nan 0.000 0.496 59 E N 0.851 120.836 120.200 -0.359 0.000 2.110 59 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 59 E C 1.696 177.940 176.600 -0.593 0.000 0.988 59 E CA 0.697 56.848 56.400 -0.416 0.000 0.804 59 E CB 0.075 29.509 29.700 -0.444 0.000 0.745 59 E HN 0.300 nan 8.360 nan 0.000 0.458 60 E N 1.198 121.123 120.200 -0.459 0.000 2.153 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 60 E C 1.786 178.269 176.600 -0.195 0.000 0.988 60 E CA 0.823 56.994 56.400 -0.380 0.000 0.811 60 E CB -0.206 29.450 29.700 -0.074 0.000 0.746 60 E HN 0.236 nan 8.360 nan 0.000 0.466 61 K N 0.857 121.172 120.400 -0.142 0.000 2.160 61 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 61 K C 2.172 178.743 176.600 -0.047 0.000 1.047 61 K CA 1.452 57.696 56.287 -0.070 0.000 0.930 61 K CB -0.023 32.441 32.500 -0.060 0.000 0.720 61 K HN 0.206 nan 8.250 nan 0.000 0.450 62 E N 0.299 120.449 120.200 -0.084 0.000 2.086 62 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 62 E C 1.637 178.300 176.600 0.105 0.000 0.975 62 E CA 0.754 57.153 56.400 -0.002 0.000 0.813 62 E CB 0.033 29.727 29.700 -0.010 0.000 0.768 62 E HN 0.519 nan 8.360 nan 0.000 0.457 63 H N 0.139 119.198 119.070 -0.018 0.000 2.290 63 H HA -0.145 4.410 4.556 -0.000 0.000 0.298 63 H C 2.220 177.537 175.328 -0.019 0.000 1.087 63 H CA 0.924 56.960 56.048 -0.020 0.000 1.291 63 H CB -0.030 29.720 29.762 -0.020 0.000 1.369 63 H HN 0.306 nan 8.280 nan 0.000 0.492 64 A N 1.908 124.797 122.820 0.114 0.000 1.873 64 A HA -0.096 4.223 4.320 -0.000 0.000 0.218 64 A C 1.830 179.434 177.584 0.033 0.000 1.193 64 A CA 1.073 53.139 52.037 0.048 0.000 0.629 64 A CB -0.994 18.018 19.000 0.020 0.000 0.826 64 A HN 0.457 nan 8.150 nan 0.000 0.447 68 L N 1.446 122.677 121.223 0.014 0.000 2.072 68 L HA -0.069 4.271 4.340 -0.000 0.000 0.205 68 L C 2.222 179.062 176.870 -0.051 0.000 1.079 68 L CA 2.362 57.159 54.840 -0.072 0.000 0.752 68 L CB -0.184 41.811 42.059 -0.106 0.000 0.906 68 L HN 0.334 nan 8.230 nan 0.000 0.436 69 E N -0.771 119.438 120.200 0.016 0.000 2.058 69 E HA -0.346 4.004 4.350 -0.000 0.000 0.194 69 E C 2.001 178.625 176.600 0.041 0.000 0.997 69 E CA 2.068 58.480 56.400 0.021 0.000 0.801 69 E CB -0.856 28.873 29.700 0.048 0.000 0.746 69 E HN 0.567 nan 8.360 nan 0.000 0.450 70 W N 0.430 121.695 121.300 -0.059 0.000 2.342 70 W HA -0.123 4.536 4.660 -0.001 0.000 0.297 70 W C 1.859 178.345 176.519 -0.055 0.000 1.213 70 W CA 1.909 59.226 57.345 -0.045 0.000 1.251 70 W CB -0.153 29.284 29.460 -0.039 0.000 1.136 70 W HN 0.129 nan 8.180 nan 0.000 0.526 71 I N 0.110 120.760 120.570 0.133 0.000 2.353 71 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 71 I C 2.736 178.749 176.117 -0.172 0.000 1.119 71 I CA 1.394 62.683 61.300 -0.019 0.000 1.417 71 I CB -0.687 37.278 38.000 -0.058 0.000 1.078 71 I HN -0.067 nan 8.210 nan 0.000 0.421 72 R N 1.352 121.744 120.500 -0.181 0.000 2.096 72 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 72 R C 2.362 178.593 176.300 -0.115 0.000 1.127 72 R CA 1.474 57.497 56.100 -0.129 0.000 0.968 72 R CB -0.112 30.130 30.300 -0.097 0.000 0.861 72 R HN 0.271 nan 8.270 nan 0.000 0.440 73 R N -0.784 119.601 120.500 -0.192 0.000 2.092 73 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 73 R C 1.956 178.111 176.300 -0.242 0.000 1.119 73 R CA 1.457 57.428 56.100 -0.215 0.000 0.970 73 R CB -0.074 30.064 30.300 -0.271 0.000 0.864 73 R HN 0.263 nan 8.270 nan 0.000 0.440 74 C N 0.097 119.192 119.300 -0.341 0.000 2.791 74 C HA 0.156 4.616 4.460 -0.000 0.000 0.270 74 C C 0.130 175.042 174.990 -0.129 0.000 1.257 74 C CA -0.454 58.381 59.018 -0.304 0.000 1.699 74 C CB -0.476 26.933 27.740 -0.552 0.000 1.904 74 C HN 0.279 nan 8.230 nan 0.000 0.603 75 D N 0.030 120.396 120.400 -0.057 0.000 2.330 75 D HA 0.209 4.849 4.640 -0.000 0.000 0.249 75 D C -2.133 174.210 176.300 0.070 0.000 1.306 75 D CA -1.118 52.912 54.000 0.049 0.000 0.956 75 D CB 1.388 42.289 40.800 0.169 0.000 1.261 75 D HN -0.022 nan 8.370 nan 0.000 0.544 76 P HA 0.020 nan 4.420 nan 0.000 0.223 76 P C 1.120 178.454 177.300 0.056 0.000 1.151 76 P CA 0.545 63.666 63.100 0.036 0.000 0.787 76 P CB 0.382 32.090 31.700 0.014 0.000 0.788 77 A N -1.288 121.566 122.820 0.056 0.000 1.930 77 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 77 A C 1.978 179.606 177.584 0.073 0.000 1.175 77 A CA 1.172 53.230 52.037 0.035 0.000 0.627 77 A CB -1.575 17.419 19.000 -0.010 0.000 0.815 77 A HN 0.076 nan 8.150 nan 0.000 0.443 78 F N 0.489 120.441 119.950 0.003 0.000 2.270 78 F HA 0.016 4.543 4.527 -0.000 0.000 0.295 78 F C 1.874 177.683 175.800 0.015 0.000 1.087 78 F CA 0.925 58.931 58.000 0.009 0.000 1.365 78 F CB -0.473 38.530 39.000 0.006 0.000 1.056 78 F HN 0.425 nan 8.300 nan 0.000 0.506 79 D N 0.036 120.578 120.400 0.237 0.000 2.092 79 D HA -0.263 4.376 4.640 -0.000 0.000 0.193 79 D C 2.272 178.644 176.300 0.121 0.000 0.994 79 D CA 1.820 55.900 54.000 0.133 0.000 0.828 79 D CB -0.166 40.675 40.800 0.069 0.000 0.963 79 D HN 0.148 nan 8.370 nan 0.000 0.450 80 K N -0.035 120.424 120.400 0.099 0.000 2.052 80 K HA -0.246 4.074 4.320 -0.000 0.000 0.215 80 K C 2.041 178.704 176.600 0.106 0.000 1.053 80 K CA 1.827 58.161 56.287 0.079 0.000 0.934 80 K CB -0.023 32.510 32.500 0.054 0.000 0.717 80 K HN 0.125 nan 8.250 nan 0.000 0.450 81 E N 0.492 120.775 120.200 0.139 0.000 2.106 81 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 81 E C 2.145 178.896 176.600 0.251 0.000 0.984 81 E CA 0.975 57.491 56.400 0.193 0.000 0.806 81 E CB -0.153 29.619 29.700 0.121 0.000 0.750 81 E HN 0.415 nan 8.360 nan 0.000 0.458 82 L N 0.550 121.905 121.223 0.221 0.000 2.141 82 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 82 L C 2.317 179.266 176.870 0.131 0.000 1.094 82 L CA 1.168 56.110 54.840 0.170 0.000 0.763 82 L CB -0.234 41.908 42.059 0.140 0.000 0.908 82 L HN 0.049 nan 8.230 nan 0.000 0.437 83 K N -0.517 119.956 120.400 0.120 0.000 2.167 83 K HA -0.097 4.222 4.320 -0.000 0.000 0.203 83 K C 1.649 178.280 176.600 0.053 0.000 1.052 83 K CA 0.808 57.152 56.287 0.095 0.000 0.956 83 K CB -0.001 32.544 32.500 0.075 0.000 0.735 83 K HN 0.207 nan 8.250 nan 0.000 0.451 84 D N -0.107 120.309 120.400 0.026 0.000 2.117 84 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 84 D C 1.552 177.698 176.300 -0.257 0.000 0.982 84 D CA 1.504 55.413 54.000 -0.152 0.000 0.828 84 D CB 0.093 40.734 40.800 -0.264 0.000 0.967 84 D HN 0.256 nan 8.370 nan 0.000 0.464 85 Y N 0.158 120.457 120.300 -0.001 0.000 2.522 85 Y HA 0.236 4.786 4.550 -0.000 0.000 0.277 85 Y C 1.125 176.979 175.900 -0.077 0.000 1.104 85 Y CA -0.265 57.819 58.100 -0.026 0.000 1.260 85 Y CB 0.140 38.582 38.460 -0.030 0.000 1.151 85 Y HN -0.211 nan 8.280 nan 0.000 0.539 86 L N 1.069 122.298 121.223 0.010 0.000 2.485 86 L HA -0.010 4.329 4.340 -0.000 0.000 0.275 86 L C -0.437 176.301 176.870 -0.221 0.000 1.207 86 L CA -0.076 54.568 54.840 -0.327 0.000 0.855 86 L CB -0.168 41.536 42.059 -0.592 0.000 1.114 86 L HN 0.268 nan 8.230 nan 0.000 0.485 87 F N 0.444 120.426 119.950 0.053 0.000 2.891 87 F HA -0.235 4.292 4.527 0.000 0.000 0.272 87 F C 0.713 176.531 175.800 0.029 0.000 1.004 87 F CA 0.667 58.688 58.000 0.035 0.000 0.938 87 F CB -2.603 36.411 39.000 0.024 0.000 0.939 87 F HN 0.613 nan 8.300 nan 0.000 0.833 88 T N -3.979 110.643 114.554 0.113 0.000 2.841 88 T HA 0.664 5.014 4.350 -0.000 0.000 0.276 88 T C 0.768 175.510 174.700 0.070 0.000 1.003 88 T CA -0.598 61.551 62.100 0.081 0.000 0.995 88 T CB 2.326 71.219 68.868 0.043 0.000 1.260 88 T HN 0.053 nan 8.240 nan 0.000 0.581 89 N N -0.646 118.085 118.700 0.051 0.000 2.211 89 N HA 0.154 4.894 4.740 -0.000 0.000 0.216 89 N C -0.007 175.527 175.510 0.039 0.000 1.240 89 N CA -0.080 52.998 53.050 0.045 0.000 0.895 89 N CB 0.472 38.983 38.487 0.040 0.000 1.102 89 N HN 0.759 nan 8.380 nan 0.000 0.498 90 K N 2.117 122.538 120.400 0.035 0.000 2.219 90 K HA 0.314 4.634 4.320 -0.000 0.000 0.258 90 K C -2.229 174.403 176.600 0.053 0.000 1.008 90 K CA -1.102 55.206 56.287 0.035 0.000 0.928 90 K CB -0.392 32.121 32.500 0.021 0.000 0.983 90 K HN -0.161 nan 8.250 nan 0.000 0.484 91 P HA -0.135 nan 4.420 nan 0.000 0.259 91 P C 0.433 177.794 177.300 0.102 0.000 1.155 91 P CA 0.076 63.220 63.100 0.073 0.000 0.759 91 P CB 0.146 31.893 31.700 0.079 0.000 0.753 92 I N 1.082 121.716 120.570 0.107 0.000 2.394 92 I HA -0.084 4.086 4.170 -0.000 0.000 0.251 92 I C 1.327 177.541 176.117 0.162 0.000 1.136 92 I CA 1.192 62.590 61.300 0.163 0.000 1.425 92 I CB -1.376 36.665 38.000 0.069 0.000 1.079 92 I HN 0.410 nan 8.210 nan 0.000 0.425 93 A N -1.228 121.651 122.820 0.099 0.000 2.599 93 A HA 0.626 4.946 4.320 -0.000 0.000 0.290 93 A C -0.188 177.472 177.584 0.126 0.000 1.101 93 A CA -0.342 51.749 52.037 0.090 0.000 0.674 93 A CB 1.238 20.248 19.000 0.018 0.000 1.277 93 A HN 0.283 nan 8.150 nan 0.000 0.419 94 H N -0.188 118.900 119.070 0.031 0.000 3.359 94 H HA 0.234 4.789 4.556 -0.000 0.000 0.258 94 H C -0.607 174.729 175.328 0.015 0.000 1.164 94 H CA 0.163 56.222 56.048 0.018 0.000 1.008 94 H CB 0.465 30.236 29.762 0.015 0.000 2.548 94 H HN 0.650 nan 8.280 nan 0.000 0.733 95 E N 0.000 120.267 120.200 0.111 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 95 E CA 0.000 56.450 56.400 0.083 0.000 0.976 95 E CB 0.000 29.743 29.700 0.071 0.000 0.812 95 E HN 0.000 nan 8.360 nan 0.000 0.440