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_I DATA FIRST_RESID 4 DATA SEQUENCE DGYFEPTQEL SDETRDXHRA IISLREELEA VDLYNQRVNA CKDKELKAIL DATA SEQUENCE AHNRDEEKEH AAXLLEWIRR CDPAFDKELK DYLFTNKPIA H 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 0.000 176.346 176.300 0.077 0.000 2.045 4 D CA 0.000 54.042 54.000 0.070 0.000 0.868 4 D CB 0.000 40.871 40.800 0.119 0.000 0.688 5 G N 0.681 109.537 108.800 0.092 0.000 2.159 5 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 5 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 5 G C -0.481 174.445 174.900 0.043 0.000 0.977 5 G CA 0.359 45.566 45.100 0.180 0.000 0.652 5 G HN 0.366 nan 8.290 nan 0.000 0.531 6 Y N -0.286 120.020 120.300 0.010 0.000 2.404 6 Y HA 0.629 5.179 4.550 -0.000 0.000 0.344 6 Y C 0.883 176.791 175.900 0.013 0.000 0.970 6 Y CA -1.067 56.987 58.100 -0.077 0.000 1.180 6 Y CB 0.727 39.112 38.460 -0.125 0.000 1.138 6 Y HN 0.027 nan 8.280 nan 0.000 0.510 7 F N 0.198 120.176 119.950 0.048 0.000 2.749 7 F HA 0.192 4.719 4.527 -0.000 0.000 0.300 7 F C 0.594 176.408 175.800 0.023 0.000 1.103 7 F CA 0.266 58.283 58.000 0.028 0.000 1.342 7 F CB 0.504 39.509 39.000 0.008 0.000 1.098 7 F HN 0.310 nan 8.300 nan 0.000 0.586 8 E N 0.047 120.359 120.200 0.188 0.000 2.256 8 E HA 0.336 4.686 4.350 -0.000 0.000 0.267 8 E C -2.443 174.170 176.600 0.021 0.000 0.892 8 E CA -2.665 53.788 56.400 0.088 0.000 0.775 8 E CB 1.018 30.764 29.700 0.076 0.000 1.207 8 E HN -0.191 nan 8.360 nan 0.000 0.420 9 P HA -0.011 nan 4.420 nan 0.000 0.260 9 P C 0.735 177.960 177.300 -0.124 0.000 1.185 9 P CA 0.460 63.514 63.100 -0.076 0.000 0.763 9 P CB 0.341 32.009 31.700 -0.054 0.000 0.776 10 T N 1.772 116.171 114.554 -0.258 0.000 2.774 10 T HA -0.287 4.063 4.350 -0.000 0.000 0.264 10 T C 1.517 176.111 174.700 -0.178 0.000 1.037 10 T CA 1.636 63.519 62.100 -0.362 0.000 1.152 10 T CB -0.276 68.277 68.868 -0.525 0.000 0.842 10 T HN 0.553 nan 8.240 nan 0.000 0.483 11 Q N -0.247 119.482 119.800 -0.118 0.000 2.378 11 Q HA 0.015 4.354 4.340 -0.000 0.000 0.205 11 Q C 1.598 177.573 176.000 -0.043 0.000 0.954 11 Q CA 0.685 56.446 55.803 -0.070 0.000 0.901 11 Q CB 0.144 28.848 28.738 -0.056 0.000 0.981 11 Q HN 0.573 nan 8.270 nan 0.000 0.483 12 E N -0.279 119.897 120.200 -0.040 0.000 2.465 12 E HA 0.132 4.482 4.350 -0.000 0.000 0.191 12 E C -0.612 175.986 176.600 -0.003 0.000 1.053 12 E CA -0.090 56.300 56.400 -0.017 0.000 0.869 12 E CB 0.509 30.202 29.700 -0.011 0.000 0.977 12 E HN 0.212 nan 8.360 nan 0.000 0.483 13 L N 1.063 122.282 121.223 -0.006 0.000 2.346 13 L HA 0.304 4.644 4.340 -0.000 0.000 0.276 13 L C 0.365 177.252 176.870 0.028 0.000 1.006 13 L CA -0.962 53.891 54.840 0.022 0.000 0.817 13 L CB 1.837 43.923 42.059 0.044 0.000 1.272 13 L HN -0.016 nan 8.230 nan 0.000 0.421 14 S N -0.011 115.713 115.700 0.040 0.000 2.584 14 S HA 0.056 4.526 4.470 -0.000 0.000 0.270 14 S C 0.602 175.239 174.600 0.062 0.000 1.346 14 S CA -0.590 57.635 58.200 0.043 0.000 1.018 14 S CB 1.070 64.295 63.200 0.042 0.000 0.899 14 S HN 0.613 nan 8.310 nan 0.000 0.542 15 D N 1.507 121.942 120.400 0.058 0.000 2.116 15 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 15 D C 2.066 178.427 176.300 0.101 0.000 0.998 15 D CA 2.081 56.125 54.000 0.073 0.000 0.836 15 D CB -0.418 40.418 40.800 0.060 0.000 0.951 15 D HN 0.966 nan 8.370 nan 0.000 0.449 16 E N 0.080 120.340 120.200 0.099 0.000 2.268 16 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 16 E C 1.710 178.394 176.600 0.140 0.000 0.995 16 E CA 1.065 57.543 56.400 0.129 0.000 0.836 16 E CB -0.409 29.355 29.700 0.106 0.000 0.763 16 E HN 0.035 nan 8.360 nan 0.000 0.491 17 T N 0.974 115.598 114.554 0.116 0.000 2.788 17 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 17 T C 1.791 176.598 174.700 0.178 0.000 1.044 17 T CA 1.266 63.440 62.100 0.124 0.000 1.139 17 T CB -0.096 68.831 68.868 0.099 0.000 0.867 17 T HN 0.226 nan 8.240 nan 0.000 0.454 18 R N 0.759 121.373 120.500 0.189 0.000 2.119 18 R HA 0.049 4.389 4.340 -0.000 0.000 0.222 18 R C 0.665 177.093 176.300 0.213 0.000 1.088 18 R CA 0.537 56.794 56.100 0.262 0.000 0.984 18 R CB -0.118 30.322 30.300 0.233 0.000 0.884 18 R HN 0.383 nan 8.270 nan 0.000 0.447 22 R N 0.800 121.120 120.500 -0.299 0.000 2.096 22 R HA 0.069 4.409 4.340 -0.000 0.000 0.235 22 R C 2.179 178.305 176.300 -0.289 0.000 1.127 22 R CA 1.392 57.285 56.100 -0.345 0.000 0.968 22 R CB -0.151 30.045 30.300 -0.174 0.000 0.861 22 R HN 0.367 nan 8.270 nan 0.000 0.440 23 A N 1.153 123.851 122.820 -0.203 0.000 1.855 23 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 23 A C 2.131 179.654 177.584 -0.103 0.000 1.191 23 A CA 1.073 53.022 52.037 -0.147 0.000 0.613 23 A CB -0.412 18.601 19.000 0.022 0.000 0.829 23 A HN 0.149 nan 8.150 nan 0.000 0.442 24 I N -0.569 119.940 120.570 -0.101 0.000 2.179 24 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 24 I C 2.450 178.485 176.117 -0.137 0.000 1.088 24 I CA 1.526 62.765 61.300 -0.102 0.000 1.357 24 I CB -0.215 37.735 38.000 -0.084 0.000 1.051 24 I HN 0.431 nan 8.210 nan 0.000 0.409 25 I N 0.102 120.519 120.570 -0.255 0.000 2.202 25 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 25 I C 2.626 178.652 176.117 -0.153 0.000 1.091 25 I CA 1.378 62.541 61.300 -0.229 0.000 1.368 25 I CB 0.043 37.823 38.000 -0.367 0.000 1.058 25 I HN 0.132 nan 8.210 nan 0.000 0.410 26 S N 0.873 116.472 115.700 -0.168 0.000 2.374 26 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 26 S C 1.809 176.379 174.600 -0.051 0.000 1.037 26 S CA 1.947 60.086 58.200 -0.103 0.000 1.024 26 S CB -0.572 62.554 63.200 -0.122 0.000 0.861 26 S HN 0.497 nan 8.310 nan 0.000 0.456 27 L N 1.876 123.072 121.223 -0.046 0.000 2.056 27 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 27 L C 2.151 179.018 176.870 -0.004 0.000 1.078 27 L CA 1.629 56.465 54.840 -0.005 0.000 0.749 27 L CB -0.434 41.627 42.059 0.005 0.000 0.901 27 L HN 0.089 nan 8.230 nan 0.000 0.433 28 R N -0.296 120.190 120.500 -0.024 0.000 2.105 28 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 28 R C 2.185 178.478 176.300 -0.011 0.000 1.135 28 R CA 1.877 57.967 56.100 -0.017 0.000 0.967 28 R CB -0.387 29.897 30.300 -0.027 0.000 0.861 28 R HN 0.531 nan 8.270 nan 0.000 0.442 29 E N 0.208 120.398 120.200 -0.017 0.000 2.047 29 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 29 E C 1.999 178.607 176.600 0.013 0.000 0.987 29 E CA 0.808 57.203 56.400 -0.008 0.000 0.799 29 E CB 0.137 29.828 29.700 -0.015 0.000 0.752 29 E HN 0.244 nan 8.360 nan 0.000 0.449 30 E N 0.658 120.876 120.200 0.031 0.000 2.077 30 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 30 E C 2.246 178.872 176.600 0.043 0.000 0.989 30 E CA 0.780 57.216 56.400 0.060 0.000 0.800 30 E CB -0.169 29.583 29.700 0.087 0.000 0.746 30 E HN 0.331 nan 8.360 nan 0.000 0.452 31 L N 0.630 121.869 121.223 0.028 0.000 2.141 31 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 31 L C 2.621 179.500 176.870 0.015 0.000 1.094 31 L CA 1.112 55.965 54.840 0.022 0.000 0.763 31 L CB -0.275 41.793 42.059 0.016 0.000 0.908 31 L HN 0.161 nan 8.230 nan 0.000 0.437 32 E N 0.394 120.597 120.200 0.005 0.000 2.047 32 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 32 E C 2.263 178.849 176.600 -0.023 0.000 0.987 32 E CA 1.128 57.521 56.400 -0.012 0.000 0.799 32 E CB -0.026 29.662 29.700 -0.021 0.000 0.752 32 E HN 0.393 nan 8.360 nan 0.000 0.449 33 A N 0.665 123.477 122.820 -0.015 0.000 1.903 33 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 33 A C 2.448 180.092 177.584 0.100 0.000 1.191 33 A CA 1.988 54.018 52.037 -0.012 0.000 0.638 33 A CB -1.050 18.003 19.000 0.089 0.000 0.823 33 A HN 0.261 nan 8.150 nan 0.000 0.451 34 V N 0.362 120.340 119.914 0.105 0.000 2.261 34 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 34 V C 2.459 178.606 176.094 0.088 0.000 1.047 34 V CA 2.461 64.829 62.300 0.113 0.000 1.015 34 V CB -0.797 31.057 31.823 0.051 0.000 0.642 34 V HN 0.688 nan 8.190 nan 0.000 0.446 35 D N -0.005 120.419 120.400 0.039 0.000 2.104 35 D HA -0.161 4.478 4.640 -0.000 0.000 0.194 35 D C 2.103 178.409 176.300 0.010 0.000 0.994 35 D CA 1.599 55.611 54.000 0.019 0.000 0.830 35 D CB -0.227 40.574 40.800 0.002 0.000 0.959 35 D HN 0.359 nan 8.370 nan 0.000 0.452 36 L N -0.696 120.509 121.223 -0.032 0.000 1.994 36 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 36 L C 2.550 179.391 176.870 -0.049 0.000 1.071 36 L CA 1.069 55.857 54.840 -0.086 0.000 0.745 36 L CB -0.639 41.304 42.059 -0.194 0.000 0.892 36 L HN 0.125 nan 8.230 nan 0.000 0.431 37 Y N 0.093 120.391 120.300 -0.003 0.000 2.256 37 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 37 Y C 2.632 178.531 175.900 -0.002 0.000 1.155 37 Y CA 1.102 59.201 58.100 -0.002 0.000 1.203 37 Y CB -0.616 37.841 38.460 -0.004 0.000 0.980 37 Y HN 0.263 nan 8.280 nan 0.000 0.530 38 N N 0.141 118.931 118.700 0.150 0.000 2.188 38 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 38 N C 1.641 177.185 175.510 0.057 0.000 1.018 38 N CA 1.278 54.377 53.050 0.082 0.000 0.858 38 N CB -0.079 38.439 38.487 0.052 0.000 0.989 38 N HN 0.520 nan 8.380 nan 0.000 0.426 39 Q N 0.181 120.008 119.800 0.044 0.000 2.046 39 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 39 Q C 2.133 178.153 176.000 0.032 0.000 0.975 39 Q CA 1.059 56.877 55.803 0.025 0.000 0.836 39 Q CB -0.046 28.695 28.738 0.006 0.000 0.896 39 Q HN 0.297 nan 8.270 nan 0.000 0.428 40 R N 0.013 120.541 120.500 0.046 0.000 2.096 40 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 40 R C 2.362 178.702 176.300 0.066 0.000 1.127 40 R CA 1.155 57.289 56.100 0.057 0.000 0.968 40 R CB -0.447 29.899 30.300 0.077 0.000 0.861 40 R HN 0.072 nan 8.270 nan 0.000 0.440 41 V N 1.947 121.910 119.914 0.082 0.000 2.255 41 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 41 V C 2.175 178.291 176.094 0.037 0.000 1.051 41 V CA 2.076 64.411 62.300 0.058 0.000 1.018 41 V CB -0.651 31.205 31.823 0.054 0.000 0.641 41 V HN 0.404 nan 8.190 nan 0.000 0.445 42 N N 0.547 119.267 118.700 0.032 0.000 2.149 42 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 42 N C 1.463 176.984 175.510 0.019 0.000 1.019 42 N CA 1.899 54.962 53.050 0.022 0.000 0.857 42 N CB -0.175 38.324 38.487 0.018 0.000 0.997 42 N HN 0.483 nan 8.380 nan 0.000 0.426 43 A N -0.822 122.011 122.820 0.021 0.000 2.308 43 A HA 0.190 4.510 4.320 -0.000 0.000 0.217 43 A C 0.933 178.528 177.584 0.018 0.000 1.216 43 A CA -0.329 51.718 52.037 0.017 0.000 0.864 43 A CB -0.547 18.462 19.000 0.014 0.000 0.902 43 A HN 0.381 nan 8.150 nan 0.000 0.499 44 C N 0.849 120.163 119.300 0.024 0.000 2.644 44 C HA 0.368 4.828 4.460 -0.000 0.000 0.417 44 C C 1.565 176.566 174.990 0.018 0.000 1.304 44 C CA -0.345 58.688 59.018 0.024 0.000 2.035 44 C CB 0.201 27.960 27.740 0.031 0.000 2.673 44 C HN 0.555 nan 8.230 nan 0.000 0.602 45 K N 2.081 122.490 120.400 0.015 0.000 2.161 45 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 45 K C 0.603 177.209 176.600 0.011 0.000 1.035 45 K CA 0.431 56.724 56.287 0.012 0.000 0.970 45 K CB -0.702 31.804 32.500 0.009 0.000 0.866 45 K HN 0.758 nan 8.250 nan 0.000 0.461 46 D N 2.547 122.954 120.400 0.011 0.000 2.434 46 D HA -0.070 4.570 4.640 -0.000 0.000 0.252 46 D C 0.864 177.170 176.300 0.009 0.000 1.185 46 D CA 0.339 54.345 54.000 0.009 0.000 0.886 46 D CB 1.109 41.915 40.800 0.010 0.000 1.148 46 D HN 0.020 nan 8.370 nan 0.000 0.483 47 K N 3.249 123.652 120.400 0.006 0.000 2.209 47 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 47 K C 1.586 178.187 176.600 0.003 0.000 1.048 47 K CA 1.253 57.543 56.287 0.005 0.000 0.940 47 K CB 0.188 32.690 32.500 0.003 0.000 0.729 47 K HN 0.374 nan 8.250 nan 0.000 0.451 48 E N 0.234 120.435 120.200 0.001 0.000 2.060 48 E HA -0.125 4.225 4.350 -0.000 0.000 0.189 48 E C 1.819 178.418 176.600 -0.003 0.000 0.974 48 E CA 0.565 56.963 56.400 -0.004 0.000 0.808 48 E CB -0.196 29.501 29.700 -0.005 0.000 0.768 48 E HN 0.222 nan 8.360 nan 0.000 0.453 49 L N 1.603 122.829 121.223 0.005 0.000 2.012 49 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 49 L C 2.213 179.094 176.870 0.018 0.000 1.073 49 L CA 2.119 56.968 54.840 0.014 0.000 0.748 49 L CB -0.671 41.402 42.059 0.023 0.000 0.891 49 L HN 0.117 nan 8.230 nan 0.000 0.431 50 K N -0.856 119.555 120.400 0.017 0.000 2.044 50 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 50 K C 1.980 178.585 176.600 0.008 0.000 1.049 50 K CA 1.737 58.035 56.287 0.019 0.000 0.927 50 K CB -0.321 32.188 32.500 0.015 0.000 0.713 50 K HN 0.488 nan 8.250 nan 0.000 0.443 51 A N 1.313 124.133 122.820 0.001 0.000 1.902 51 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 51 A C 2.092 179.671 177.584 -0.008 0.000 1.181 51 A CA 1.582 53.617 52.037 -0.002 0.000 0.623 51 A CB -0.605 18.391 19.000 -0.006 0.000 0.818 51 A HN 0.369 nan 8.150 nan 0.000 0.443 52 I N -0.288 120.266 120.570 -0.026 0.000 2.151 52 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 52 I C 2.440 178.517 176.117 -0.066 0.000 1.080 52 I CA 1.432 62.702 61.300 -0.050 0.000 1.339 52 I CB -0.499 37.480 38.000 -0.036 0.000 1.039 52 I HN 0.318 nan 8.210 nan 0.000 0.409 53 L N 0.537 121.730 121.223 -0.049 0.000 2.017 53 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 53 L C 2.888 179.594 176.870 -0.273 0.000 1.073 53 L CA 1.445 56.214 54.840 -0.119 0.000 0.745 53 L CB -0.773 41.346 42.059 0.100 0.000 0.894 53 L HN 0.236 nan 8.230 nan 0.000 0.432 54 A N -0.996 121.760 122.820 -0.107 0.000 1.972 54 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 54 A C 2.285 179.793 177.584 -0.127 0.000 1.169 54 A CA 1.667 53.646 52.037 -0.097 0.000 0.635 54 A CB -0.887 18.093 19.000 -0.033 0.000 0.810 54 A HN 0.547 nan 8.150 nan 0.000 0.446 55 H N 0.697 119.654 119.070 -0.188 0.000 2.299 55 H HA -0.116 4.440 4.556 -0.000 0.000 0.302 55 H C 1.723 176.908 175.328 -0.238 0.000 1.078 55 H CA 1.962 57.910 56.048 -0.167 0.000 1.323 55 H CB -0.253 29.435 29.762 -0.123 0.000 1.381 55 H HN 0.399 nan 8.280 nan 0.000 0.498 56 N N 1.125 119.736 118.700 -0.148 0.000 2.104 56 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 56 N C 2.282 177.519 175.510 -0.456 0.000 1.024 56 N CA 1.201 54.056 53.050 -0.324 0.000 0.853 56 N CB -0.587 37.532 38.487 -0.612 0.000 1.008 56 N HN 0.443 nan 8.380 nan 0.000 0.424 57 R N 1.025 121.191 120.500 -0.557 0.000 2.088 57 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 57 R C 0.975 177.165 176.300 -0.182 0.000 1.136 57 R CA 1.868 57.809 56.100 -0.265 0.000 0.926 57 R CB -0.180 30.029 30.300 -0.152 0.000 0.837 57 R HN 0.113 nan 8.270 nan 0.000 0.429 58 D N 0.143 120.423 120.400 -0.201 0.000 2.182 58 D HA -0.183 4.456 4.640 -0.000 0.000 0.201 58 D C 1.739 177.899 176.300 -0.234 0.000 0.986 58 D CA 1.248 55.142 54.000 -0.177 0.000 0.847 58 D CB -0.227 40.481 40.800 -0.154 0.000 0.942 58 D HN 0.430 nan 8.370 nan 0.000 0.467 59 E N 0.583 120.575 120.200 -0.346 0.000 2.110 59 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 59 E C 1.742 177.995 176.600 -0.578 0.000 0.988 59 E CA 1.020 57.179 56.400 -0.402 0.000 0.804 59 E CB 0.222 29.664 29.700 -0.429 0.000 0.745 59 E HN 0.157 nan 8.360 nan 0.000 0.458 60 E N 0.386 120.314 120.200 -0.454 0.000 2.152 60 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 60 E C 1.888 178.360 176.600 -0.213 0.000 0.983 60 E CA 0.670 56.818 56.400 -0.420 0.000 0.818 60 E CB -0.140 29.503 29.700 -0.096 0.000 0.758 60 E HN 0.265 nan 8.360 nan 0.000 0.467 61 K N 1.019 121.334 120.400 -0.143 0.000 2.173 61 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 61 K C 2.155 178.737 176.600 -0.031 0.000 1.046 61 K CA 1.609 57.858 56.287 -0.063 0.000 0.929 61 K CB -0.047 32.421 32.500 -0.054 0.000 0.720 61 K HN 0.194 nan 8.250 nan 0.000 0.453 62 E N 0.186 120.344 120.200 -0.069 0.000 2.076 62 E HA -0.164 4.185 4.350 -0.000 0.000 0.190 62 E C 1.654 178.341 176.600 0.146 0.000 0.979 62 E CA 0.921 57.340 56.400 0.031 0.000 0.807 62 E CB 0.033 29.752 29.700 0.031 0.000 0.761 62 E HN 0.554 nan 8.360 nan 0.000 0.454 63 H N -0.211 118.864 119.070 0.009 0.000 2.353 63 H HA -0.062 4.494 4.556 -0.000 0.000 0.300 63 H C 2.165 177.505 175.328 0.019 0.000 1.090 63 H CA 0.655 56.709 56.048 0.010 0.000 1.327 63 H CB 0.074 29.840 29.762 0.005 0.000 1.383 63 H HN 0.284 nan 8.280 nan 0.000 0.508 64 A N 1.996 124.902 122.820 0.144 0.000 1.845 64 A HA -0.008 4.312 4.320 -0.000 0.000 0.215 64 A C 1.823 179.464 177.584 0.096 0.000 1.195 64 A CA 0.819 52.913 52.037 0.094 0.000 0.616 64 A CB -0.933 18.104 19.000 0.062 0.000 0.832 64 A HN 0.427 nan 8.150 nan 0.000 0.443 68 L N 1.577 122.901 121.223 0.169 0.000 2.017 68 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 68 L C 2.363 179.362 176.870 0.216 0.000 1.073 68 L CA 2.548 57.506 54.840 0.196 0.000 0.745 68 L CB -0.190 41.977 42.059 0.180 0.000 0.894 68 L HN 0.378 nan 8.230 nan 0.000 0.432 69 E N -1.223 119.089 120.200 0.186 0.000 2.077 69 E HA -0.317 4.033 4.350 -0.000 0.000 0.193 69 E C 1.982 178.675 176.600 0.156 0.000 0.989 69 E CA 1.760 58.255 56.400 0.157 0.000 0.800 69 E CB -0.694 29.089 29.700 0.137 0.000 0.746 69 E HN 0.562 nan 8.360 nan 0.000 0.452 70 W N 0.371 121.701 121.300 0.050 0.000 2.358 70 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 70 W C 1.606 178.141 176.519 0.026 0.000 1.208 70 W CA 1.510 58.874 57.345 0.031 0.000 1.274 70 W CB -0.134 29.332 29.460 0.011 0.000 1.138 70 W HN 0.097 nan 8.180 nan 0.000 0.515 71 I N 0.811 121.504 120.570 0.205 0.000 2.163 71 I HA -0.286 3.883 4.170 -0.000 0.000 0.243 71 I C 2.541 178.605 176.117 -0.089 0.000 1.085 71 I CA 1.797 63.092 61.300 -0.010 0.000 1.347 71 I CB -1.937 36.020 38.000 -0.072 0.000 1.044 71 I HN 0.119 nan 8.210 nan 0.000 0.408 72 R N 0.909 121.465 120.500 0.093 0.000 2.096 72 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 72 R C 2.386 178.669 176.300 -0.028 0.000 1.139 72 R CA 1.362 57.549 56.100 0.145 0.000 0.952 72 R CB -0.061 30.333 30.300 0.158 0.000 0.854 72 R HN 0.273 nan 8.270 nan 0.000 0.436 73 R N -0.139 120.275 120.500 -0.145 0.000 2.139 73 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 73 R C 2.134 178.283 176.300 -0.252 0.000 1.145 73 R CA 1.539 57.516 56.100 -0.204 0.000 0.976 73 R CB -0.847 29.281 30.300 -0.287 0.000 0.866 73 R HN 0.395 nan 8.270 nan 0.000 0.449 74 C N -0.186 118.891 119.300 -0.372 0.000 2.865 74 C HA 0.171 4.631 4.460 -0.000 0.000 0.280 74 C C 0.685 175.562 174.990 -0.187 0.000 1.255 74 C CA -0.780 58.018 59.018 -0.367 0.000 1.705 74 C CB -0.076 27.253 27.740 -0.686 0.000 2.080 74 C HN 0.294 nan 8.230 nan 0.000 0.591 75 D N 0.496 120.831 120.400 -0.108 0.000 2.454 75 D HA 0.248 4.888 4.640 -0.000 0.000 0.247 75 D C -2.134 174.200 176.300 0.058 0.000 1.129 75 D CA -1.407 52.583 54.000 -0.017 0.000 0.877 75 D CB 1.604 42.391 40.800 -0.021 0.000 1.082 75 D HN 0.001 nan 8.370 nan 0.000 0.537 76 P HA 0.026 nan 4.420 nan 0.000 0.221 76 P C 1.054 178.389 177.300 0.058 0.000 1.150 76 P CA 0.608 63.729 63.100 0.034 0.000 0.800 76 P CB 0.385 32.091 31.700 0.010 0.000 0.787 77 A N -1.299 121.569 122.820 0.080 0.000 1.969 77 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 77 A C 2.000 179.661 177.584 0.128 0.000 1.169 77 A CA 1.152 53.241 52.037 0.087 0.000 0.635 77 A CB -1.644 17.409 19.000 0.087 0.000 0.810 77 A HN 0.128 nan 8.150 nan 0.000 0.445 78 F N 0.805 120.751 119.950 -0.007 0.000 2.187 78 F HA -0.029 4.497 4.527 -0.000 0.000 0.295 78 F C 1.868 177.670 175.800 0.003 0.000 1.091 78 F CA 1.472 59.471 58.000 -0.002 0.000 1.308 78 F CB -0.285 38.708 39.000 -0.012 0.000 1.030 78 F HN 0.350 nan 8.300 nan 0.000 0.487 79 D N 0.449 120.890 120.400 0.068 0.000 2.106 79 D HA -0.288 4.352 4.640 -0.000 0.000 0.191 79 D C 2.223 178.487 176.300 -0.059 0.000 0.997 79 D CA 1.900 55.890 54.000 -0.016 0.000 0.834 79 D CB -0.314 40.501 40.800 0.025 0.000 0.956 79 D HN 0.237 nan 8.370 nan 0.000 0.448 80 K N -0.281 120.103 120.400 -0.026 0.000 2.127 80 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 80 K C 1.939 178.511 176.600 -0.047 0.000 1.047 80 K CA 1.528 57.797 56.287 -0.029 0.000 0.927 80 K CB 0.088 32.585 32.500 -0.005 0.000 0.716 80 K HN 0.133 nan 8.250 nan 0.000 0.450 81 E N 0.256 120.409 120.200 -0.078 0.000 2.060 81 E HA -0.072 4.278 4.350 -0.000 0.000 0.189 81 E C 2.097 178.659 176.600 -0.063 0.000 0.974 81 E CA 0.765 57.136 56.400 -0.049 0.000 0.808 81 E CB -0.108 29.544 29.700 -0.080 0.000 0.768 81 E HN 0.334 nan 8.360 nan 0.000 0.453 82 L N 1.466 122.538 121.223 -0.252 0.000 2.131 82 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 82 L C 2.364 179.177 176.870 -0.096 0.000 1.092 82 L CA 1.391 56.102 54.840 -0.215 0.000 0.759 82 L CB -0.442 41.435 42.059 -0.303 0.000 0.903 82 L HN 0.126 nan 8.230 nan 0.000 0.435 83 K N -1.482 118.870 120.400 -0.081 0.000 2.459 83 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 83 K C 0.675 177.221 176.600 -0.090 0.000 1.030 83 K CA 0.757 57.012 56.287 -0.053 0.000 1.026 83 K CB 0.009 32.490 32.500 -0.031 0.000 0.809 83 K HN 0.119 nan 8.250 nan 0.000 0.504 84 D N -0.082 120.241 120.400 -0.129 0.000 2.333 84 D HA 0.009 4.648 4.640 -0.000 0.000 0.208 84 D C 0.510 176.466 176.300 -0.573 0.000 0.984 84 D CA 0.745 54.541 54.000 -0.340 0.000 0.873 84 D CB 0.210 40.767 40.800 -0.404 0.000 0.935 84 D HN 0.333 nan 8.370 nan 0.000 0.521 85 Y N -0.916 119.332 120.300 -0.087 0.000 2.441 85 Y HA 0.280 4.830 4.550 -0.000 0.000 0.266 85 Y C 0.506 176.342 175.900 -0.107 0.000 1.093 85 Y CA -0.575 57.472 58.100 -0.088 0.000 1.246 85 Y CB 0.636 39.036 38.460 -0.100 0.000 1.262 85 Y HN -0.181 nan 8.280 nan 0.000 0.518 86 L N 0.182 121.389 121.223 -0.026 0.000 2.417 86 L HA 0.193 4.533 4.340 -0.000 0.000 0.268 86 L C -0.253 176.569 176.870 -0.080 0.000 1.158 86 L CA 0.074 54.792 54.840 -0.204 0.000 0.819 86 L CB 0.001 41.819 42.059 -0.402 0.000 1.112 86 L HN 0.319 nan 8.230 nan 0.000 0.458 87 F N 0.265 120.226 119.950 0.018 0.000 3.034 87 F HA -0.287 4.240 4.527 -0.000 0.000 0.286 87 F C 1.043 176.846 175.800 0.006 0.000 0.804 87 F CA 0.927 58.933 58.000 0.010 0.000 1.161 87 F CB -2.832 36.170 39.000 0.003 0.000 1.317 87 F HN 0.627 nan 8.300 nan 0.000 0.453 88 T N -3.535 111.096 114.554 0.129 0.000 2.865 88 T HA 0.480 4.830 4.350 -0.000 0.000 0.302 88 T C 1.065 175.808 174.700 0.073 0.000 1.078 88 T CA 0.077 62.226 62.100 0.082 0.000 0.942 88 T CB 1.609 70.501 68.868 0.040 0.000 1.387 88 T HN 0.152 nan 8.240 nan 0.000 0.557 89 N N -1.268 117.462 118.700 0.050 0.000 2.008 89 N HA 0.159 4.899 4.740 -0.000 0.000 0.228 89 N C -0.603 174.930 175.510 0.038 0.000 1.375 89 N CA -0.090 52.986 53.050 0.044 0.000 0.856 89 N CB 0.797 39.304 38.487 0.034 0.000 1.096 89 N HN 0.502 nan 8.380 nan 0.000 0.489 90 K N 2.048 122.468 120.400 0.034 0.000 2.270 90 K HA 0.310 4.630 4.320 -0.000 0.000 0.276 90 K C -2.347 174.287 176.600 0.057 0.000 1.023 90 K CA -1.311 54.995 56.287 0.032 0.000 0.955 90 K CB 0.245 32.754 32.500 0.014 0.000 0.975 90 K HN -0.095 nan 8.250 nan 0.000 0.471 91 P HA -0.156 nan 4.420 nan 0.000 0.262 91 P C 0.203 177.574 177.300 0.118 0.000 1.151 91 P CA 0.676 63.832 63.100 0.094 0.000 0.757 91 P CB 0.311 32.054 31.700 0.071 0.000 0.754 92 I N 2.312 122.960 120.570 0.129 0.000 2.193 92 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 92 I C 1.974 178.191 176.117 0.165 0.000 1.084 92 I CA 2.129 63.523 61.300 0.156 0.000 1.365 92 I CB -0.355 37.690 38.000 0.074 0.000 1.064 92 I HN 0.387 nan 8.210 nan 0.000 0.410 93 A N -1.801 121.086 122.820 0.113 0.000 1.999 93 A HA 0.100 4.420 4.320 -0.000 0.000 0.200 93 A C 1.343 179.012 177.584 0.143 0.000 1.363 93 A CA -0.045 52.057 52.037 0.108 0.000 0.844 93 A CB -0.563 18.471 19.000 0.056 0.000 0.954 93 A HN 0.303 nan 8.150 nan 0.000 0.481 94 H N 0.000 119.085 119.070 0.024 0.000 2.539 94 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 94 H CA 0.000 56.059 56.048 0.018 0.000 1.023 94 H CB 0.000 29.770 29.762 0.013 0.000 1.292 94 H HN 0.000 nan 8.280 nan 0.000 0.496