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 3fpt_1_B DATA FIRST_RESID 11 DATA SEQUENCE GcPFLVAENK TGYPTIVAcK QDcNGTTETA PNGTRcFSIG DEGLRRMTAN DATA SEQUENCE LPYDcPLGQc SNGDcIPKET YEVcYRRNW 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 11 G C 0.000 174.899 174.900 -0.001 0.000 0.946 11 G CA 0.000 45.120 45.100 0.032 0.000 0.502 12 c N -1.021 117.563 118.600 -0.026 0.000 2.244 12 c HA -0.030 4.539 4.570 -0.001 0.000 0.194 12 c C -1.547 172.504 174.090 -0.065 0.000 1.247 12 c CA -0.934 55.357 56.329 -0.064 0.000 2.797 12 c CB -2.515 39.934 42.510 -0.102 0.000 1.688 12 c HN 0.703 nan 8.230 nan 0.000 0.282 13 P HA 0.420 nan 4.420 nan 0.000 0.278 13 P C -0.015 177.311 177.300 0.043 0.000 1.238 13 P CA -0.182 62.965 63.100 0.080 0.000 0.794 13 P CB 0.488 32.229 31.700 0.068 0.000 0.955 14 F N 1.150 121.103 119.950 0.005 0.000 2.495 14 F HA 0.102 4.628 4.527 -0.002 0.000 0.365 14 F C 1.453 177.266 175.800 0.021 0.000 1.090 14 F CA -0.334 57.672 58.000 0.011 0.000 1.235 14 F CB 0.001 39.004 39.000 0.006 0.000 1.119 14 F HN 0.088 nan 8.300 nan 0.000 0.562 15 L N 4.560 125.875 121.223 0.154 0.000 2.578 15 L HA 0.070 4.409 4.340 -0.001 0.000 0.279 15 L C -0.123 176.854 176.870 0.178 0.000 1.227 15 L CA -0.159 54.762 54.840 0.135 0.000 0.900 15 L CB 0.051 42.166 42.059 0.093 0.000 1.144 15 L HN 0.425 nan 8.230 nan 0.000 0.496 16 V N 1.379 121.383 119.914 0.150 0.000 2.680 16 V HA 0.906 5.025 4.120 -0.001 0.000 0.309 16 V C 0.068 176.250 176.094 0.148 0.000 1.052 16 V CA -0.794 61.591 62.300 0.141 0.000 0.908 16 V CB 1.474 33.360 31.823 0.106 0.000 1.001 16 V HN 0.806 nan 8.190 nan 0.000 0.431 17 A N 3.145 126.085 122.820 0.201 0.000 2.248 17 A HA 0.871 5.190 4.320 -0.001 0.000 0.316 17 A C -0.111 177.620 177.584 0.245 0.000 1.101 17 A CA -0.700 51.464 52.037 0.212 0.000 0.875 17 A CB 0.873 20.031 19.000 0.262 0.000 1.207 17 A HN 0.970 nan 8.150 nan 0.000 0.504 18 E N -0.121 120.228 120.200 0.248 0.000 2.317 18 E HA 0.304 4.654 4.350 -0.001 0.000 0.270 18 E C -1.084 175.747 176.600 0.384 0.000 0.885 18 E CA -0.973 55.591 56.400 0.274 0.000 0.760 18 E CB 1.755 31.566 29.700 0.186 0.000 1.227 18 E HN 0.777 nan 8.360 nan 0.000 0.434 19 N N 0.876 119.805 118.700 0.382 0.000 2.364 19 N HA 0.033 4.772 4.740 -0.001 0.000 0.264 19 N C 0.681 176.416 175.510 0.376 0.000 1.263 19 N CA -0.526 52.773 53.050 0.415 0.000 0.959 19 N CB 0.557 39.245 38.487 0.335 0.000 1.204 19 N HN 0.355 nan 8.380 nan 0.000 0.550 20 K N -1.507 119.148 120.400 0.425 0.000 2.173 20 K HA -0.187 4.132 4.320 -0.001 0.000 0.207 20 K C 1.245 177.831 176.600 -0.024 0.000 1.046 20 K CA 2.248 58.630 56.287 0.159 0.000 0.929 20 K CB -0.562 32.034 32.500 0.160 0.000 0.720 20 K HN 0.838 nan 8.250 nan 0.000 0.453 21 T N -5.566 109.024 114.554 0.059 0.000 3.001 21 T HA 0.314 4.663 4.350 -0.001 0.000 0.251 21 T C 1.190 175.922 174.700 0.054 0.000 1.040 21 T CA 0.344 62.466 62.100 0.036 0.000 0.985 21 T CB 0.928 69.835 68.868 0.063 0.000 1.011 21 T HN 0.290 nan 8.240 nan 0.000 0.509 22 G N 0.140 108.997 108.800 0.096 0.000 2.273 22 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.162 22 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.162 22 G C -0.237 174.751 174.900 0.146 0.000 1.006 22 G CA -0.399 44.756 45.100 0.092 0.000 0.704 22 G HN 0.544 nan 8.290 nan 0.000 0.487 23 Y N 3.974 124.322 120.300 0.080 0.000 2.721 23 Y HA 0.406 4.955 4.550 -0.002 0.000 0.329 23 Y C -1.729 174.232 175.900 0.102 0.000 1.211 23 Y CA -0.826 57.319 58.100 0.076 0.000 1.512 23 Y CB 0.814 39.314 38.460 0.067 0.000 1.249 23 Y HN 0.111 nan 8.280 nan 0.000 0.549 24 P HA 0.201 nan 4.420 nan 0.000 0.285 24 P C -1.247 175.947 177.300 -0.178 0.000 1.259 24 P CA -0.330 62.681 63.100 -0.148 0.000 0.794 24 P CB 1.434 33.035 31.700 -0.167 0.000 0.940 25 T N 3.233 117.791 114.554 0.007 0.000 2.876 25 T HA 0.509 4.858 4.350 -0.001 0.000 0.289 25 T C 0.653 175.347 174.700 -0.011 0.000 1.014 25 T CA -0.687 61.359 62.100 -0.090 0.000 0.986 25 T CB 0.903 69.603 68.868 -0.280 0.000 1.021 25 T HN 0.336 nan 8.240 nan 0.000 0.458 26 I N -0.150 120.388 120.570 -0.053 0.000 2.993 26 I HA 0.382 4.551 4.170 -0.001 0.000 0.286 26 I C 0.502 176.678 176.117 0.098 0.000 1.215 26 I CA -0.391 60.936 61.300 0.045 0.000 1.393 26 I CB 0.366 38.340 38.000 -0.043 0.000 1.371 26 I HN 0.377 nan 8.210 nan 0.000 0.602 27 V N 3.346 123.369 119.914 0.183 0.000 3.252 27 V HA 0.634 4.753 4.120 -0.001 0.000 0.320 27 V C 0.240 176.437 176.094 0.172 0.000 1.459 27 V CA 0.680 63.105 62.300 0.209 0.000 1.095 27 V CB 0.122 32.059 31.823 0.190 0.000 0.997 27 V HN 1.058 nan 8.190 nan 0.000 0.469 28 A N -1.676 121.258 122.820 0.189 0.000 2.590 28 A HA 0.448 4.767 4.320 -0.001 0.000 0.294 28 A C -0.065 177.677 177.584 0.264 0.000 1.046 28 A CA 0.278 52.434 52.037 0.199 0.000 0.684 28 A CB 0.751 19.867 19.000 0.194 0.000 1.279 28 A HN -0.015 nan 8.150 nan 0.000 0.415 29 c N 0.161 118.888 118.600 0.210 0.000 2.780 29 c HA 0.462 5.031 4.570 -0.001 0.000 0.267 29 c C 0.892 175.154 174.090 0.286 0.000 1.266 29 c CA 0.743 57.178 56.329 0.176 0.000 1.709 29 c CB -1.195 41.359 42.510 0.073 0.000 1.975 29 c HN 0.669 nan 8.230 nan 0.000 0.582 30 K N -0.306 120.300 120.400 0.343 0.000 2.522 30 K HA 0.524 4.843 4.320 -0.001 0.000 0.275 30 K C -1.361 175.287 176.600 0.080 0.000 1.006 30 K CA -0.358 56.063 56.287 0.224 0.000 0.890 30 K CB 1.970 34.530 32.500 0.100 0.000 1.475 30 K HN 0.136 nan 8.250 nan 0.000 0.441 31 Q N 0.708 120.471 119.800 -0.062 0.000 2.666 31 Q HA 0.143 4.483 4.340 -0.001 0.000 0.276 31 Q C -1.901 174.019 176.000 -0.133 0.000 0.952 31 Q CA -0.641 55.035 55.803 -0.211 0.000 0.850 31 Q CB 1.707 30.090 28.738 -0.592 0.000 1.512 31 Q HN 0.647 nan 8.270 nan 0.000 0.395 32 D N 0.345 120.679 120.400 -0.109 0.000 2.537 32 D HA 0.438 5.077 4.640 -0.001 0.000 0.263 32 D C 0.028 176.276 176.300 -0.086 0.000 1.142 32 D CA -0.388 53.568 54.000 -0.073 0.000 1.058 32 D CB 1.470 42.242 40.800 -0.046 0.000 1.179 32 D HN 0.694 nan 8.370 nan 0.000 0.602 33 c N -0.994 117.571 118.600 -0.058 0.000 3.785 33 c HA 0.288 4.857 4.570 -0.001 0.000 0.312 33 c C -0.391 173.676 174.090 -0.037 0.000 1.566 33 c CA -0.465 55.832 56.329 -0.054 0.000 1.837 33 c CB -1.172 41.310 42.510 -0.047 0.000 2.826 33 c HN 0.585 nan 8.230 nan 0.000 0.667 34 N N 1.040 119.721 118.700 -0.031 0.000 4.035 34 N HA 0.155 4.894 4.740 -0.001 0.000 0.258 34 N C 0.195 175.694 175.510 -0.018 0.000 2.100 34 N CA 1.475 54.512 53.050 -0.022 0.000 2.541 34 N CB -0.968 37.507 38.487 -0.020 0.000 0.512 34 N HN 1.003 nan 8.380 nan 0.000 0.523 35 G N 1.094 109.885 108.800 -0.015 0.000 2.598 35 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.269 35 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.269 35 G C 0.344 175.236 174.900 -0.013 0.000 1.289 35 G CA 0.913 46.006 45.100 -0.011 0.000 0.926 35 G HN 1.824 nan 8.290 nan 0.000 0.567 36 T N -3.508 111.042 114.554 -0.008 0.000 2.856 36 T HA 0.458 4.808 4.350 -0.001 0.000 0.329 36 T C 0.478 175.171 174.700 -0.011 0.000 1.094 36 T CA 1.309 63.405 62.100 -0.006 0.000 1.112 36 T CB 1.148 70.017 68.868 0.002 0.000 1.009 36 T HN 2.109 nan 8.240 nan 0.000 0.550 37 T N 1.115 115.663 114.554 -0.011 0.000 3.806 37 T HA 0.013 4.362 4.350 -0.001 0.000 0.160 37 T C -0.799 173.915 174.700 0.024 0.000 0.497 37 T CA -0.589 61.510 62.100 -0.001 0.000 0.888 37 T CB -0.681 68.190 68.868 0.005 0.000 1.401 37 T HN 0.890 nan 8.240 nan 0.000 0.521 38 E N 1.115 121.332 120.200 0.027 0.000 2.277 38 E HA 0.656 5.005 4.350 -0.001 0.000 0.274 38 E C -0.309 176.410 176.600 0.198 0.000 1.022 38 E CA -0.342 56.121 56.400 0.105 0.000 0.853 38 E CB 0.959 30.705 29.700 0.078 0.000 1.086 38 E HN 0.293 nan 8.360 nan 0.000 0.397 39 T N 1.701 116.389 114.554 0.223 0.000 2.921 39 T HA 0.484 4.833 4.350 -0.001 0.000 0.297 39 T C -0.886 173.891 174.700 0.129 0.000 1.013 39 T CA -0.610 61.610 62.100 0.199 0.000 0.990 39 T CB 1.458 70.385 68.868 0.098 0.000 1.023 39 T HN 0.559 nan 8.240 nan 0.000 0.447 40 A N 4.638 127.480 122.820 0.037 0.000 2.407 40 A HA 0.645 4.964 4.320 -0.001 0.000 0.248 40 A C -2.301 175.229 177.584 -0.091 0.000 1.082 40 A CA -1.164 50.765 52.037 -0.179 0.000 0.785 40 A CB -0.430 18.354 19.000 -0.360 0.000 1.020 40 A HN 0.519 nan 8.150 nan 0.000 0.489 41 P HA 0.004 nan 4.420 nan 0.000 0.266 41 P C -0.278 176.988 177.300 -0.056 0.000 1.193 41 P CA -0.083 62.981 63.100 -0.061 0.000 0.770 41 P CB 0.315 31.976 31.700 -0.065 0.000 0.836 42 N N 1.186 119.865 118.700 -0.035 0.000 2.344 42 N HA 0.170 4.909 4.740 -0.001 0.000 0.236 42 N C 1.670 177.157 175.510 -0.038 0.000 1.279 42 N CA 1.460 54.491 53.050 -0.030 0.000 0.882 42 N CB -0.136 38.340 38.487 -0.018 0.000 1.110 42 N HN 0.742 nan 8.380 nan 0.000 0.436 43 G N -0.262 108.515 108.800 -0.038 0.000 2.268 43 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.240 43 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.240 43 G C 0.130 174.998 174.900 -0.054 0.000 1.010 43 G CA 0.428 45.504 45.100 -0.040 0.000 0.618 43 G HN 0.636 nan 8.290 nan 0.000 0.516 44 T N 2.264 116.775 114.554 -0.072 0.000 2.817 44 T HA 0.390 4.739 4.350 -0.001 0.000 0.295 44 T C 0.780 175.421 174.700 -0.099 0.000 0.958 44 T CA 0.239 62.282 62.100 -0.095 0.000 1.157 44 T CB 1.016 69.799 68.868 -0.142 0.000 0.898 44 T HN 0.654 nan 8.240 nan 0.000 0.536 45 R N 2.283 122.725 120.500 -0.097 0.000 2.638 45 R HA 0.235 4.574 4.340 -0.001 0.000 0.268 45 R C -0.123 176.064 176.300 -0.188 0.000 1.006 45 R CA 0.058 56.081 56.100 -0.128 0.000 1.088 45 R CB -0.280 29.956 30.300 -0.106 0.000 0.950 45 R HN 0.909 nan 8.270 nan 0.000 0.419 46 c N 1.779 120.236 118.600 -0.239 0.000 3.321 46 c HA 0.634 5.203 4.570 -0.001 0.000 0.329 46 c C -1.420 172.496 174.090 -0.291 0.000 1.394 46 c CA -1.462 54.730 56.329 -0.229 0.000 1.291 46 c CB 0.849 43.313 42.510 -0.077 0.000 1.606 46 c HN 0.642 nan 8.230 nan 0.000 0.463 47 F N 1.940 121.912 119.950 0.036 0.000 2.458 47 F HA 0.578 5.104 4.527 -0.001 0.000 0.336 47 F C 1.111 176.932 175.800 0.035 0.000 1.114 47 F CA -0.680 57.343 58.000 0.037 0.000 0.987 47 F CB 2.017 41.039 39.000 0.038 0.000 1.130 47 F HN 0.763 nan 8.300 nan 0.000 0.458 48 S N 3.659 119.510 115.700 0.251 0.000 3.812 48 S HA 0.228 4.697 4.470 -0.001 0.000 0.195 48 S C 0.808 175.479 174.600 0.120 0.000 1.460 48 S CA -0.454 57.833 58.200 0.146 0.000 1.052 48 S CB -0.901 62.361 63.200 0.104 0.000 1.385 48 S HN 0.655 nan 8.310 nan 0.000 0.490 49 I N -1.831 118.809 120.570 0.118 0.000 4.018 49 I HA 0.470 4.639 4.170 -0.001 0.000 0.337 49 I C 0.708 176.850 176.117 0.041 0.000 1.327 49 I CA -0.085 61.245 61.300 0.049 0.000 1.100 49 I CB -0.756 37.240 38.000 -0.007 0.000 1.025 49 I HN 0.566 nan 8.210 nan 0.000 0.396 50 G N 2.310 111.152 108.800 0.069 0.000 2.888 50 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.441 50 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.441 50 G C 0.079 175.007 174.900 0.047 0.000 1.461 50 G CA 0.140 45.276 45.100 0.059 0.000 0.897 50 G HN 0.440 nan 8.290 nan 0.000 0.547 51 D N 0.749 121.173 120.400 0.039 0.000 2.144 51 D HA -0.088 4.551 4.640 -0.001 0.000 0.199 51 D C 2.150 178.454 176.300 0.006 0.000 0.984 51 D CA 1.968 55.983 54.000 0.025 0.000 0.834 51 D CB 0.078 40.883 40.800 0.010 0.000 0.955 51 D HN 0.643 nan 8.370 nan 0.000 0.465 52 E N 1.012 121.213 120.200 0.000 0.000 2.112 52 E HA -0.011 4.338 4.350 -0.001 0.000 0.190 52 E C 2.234 178.819 176.600 -0.025 0.000 0.979 52 E CA 0.756 57.150 56.400 -0.010 0.000 0.814 52 E CB -0.958 28.738 29.700 -0.006 0.000 0.762 52 E HN 0.247 nan 8.360 nan 0.000 0.460 53 G N 1.904 110.689 108.800 -0.024 0.000 2.732 53 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.222 53 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.222 53 G C 1.491 176.336 174.900 -0.092 0.000 1.203 53 G CA 1.480 46.549 45.100 -0.052 0.000 0.780 53 G HN 0.285 nan 8.290 nan 0.000 0.621 54 L N 0.446 121.635 121.223 -0.056 0.000 2.093 54 L HA 0.127 4.466 4.340 -0.001 0.000 0.208 54 L C 2.915 179.743 176.870 -0.069 0.000 1.085 54 L CA 1.756 56.554 54.840 -0.070 0.000 0.755 54 L CB -0.502 41.553 42.059 -0.006 0.000 0.904 54 L HN 0.203 nan 8.230 nan 0.000 0.435 55 R N -0.979 119.498 120.500 -0.038 0.000 2.092 55 R HA -0.068 4.271 4.340 -0.001 0.000 0.231 55 R C 2.229 178.506 176.300 -0.038 0.000 1.119 55 R CA 1.283 57.369 56.100 -0.023 0.000 0.970 55 R CB -0.199 30.096 30.300 -0.008 0.000 0.864 55 R HN 0.284 nan 8.270 nan 0.000 0.440 56 R N -0.148 120.319 120.500 -0.056 0.000 2.237 56 R HA 0.036 4.375 4.340 -0.001 0.000 0.219 56 R C 0.397 176.642 176.300 -0.091 0.000 1.080 56 R CA 0.482 56.549 56.100 -0.056 0.000 0.995 56 R CB -0.049 30.226 30.300 -0.042 0.000 0.875 56 R HN 0.124 nan 8.270 nan 0.000 0.462 57 M N 1.076 120.559 119.600 -0.196 0.000 2.238 57 M HA -0.003 4.477 4.480 -0.001 0.000 0.350 57 M C 0.203 176.467 176.300 -0.061 0.000 1.321 57 M CA 0.515 55.621 55.300 -0.323 0.000 1.097 57 M CB 1.105 33.356 32.600 -0.581 0.000 1.713 57 M HN 0.022 nan 8.290 nan 0.000 0.455 58 T N 2.191 116.820 114.554 0.124 0.000 2.748 58 T HA 0.418 4.767 4.350 -0.001 0.000 0.304 58 T C 0.069 174.856 174.700 0.145 0.000 1.041 58 T CA -0.614 61.564 62.100 0.129 0.000 1.033 58 T CB 0.771 69.736 68.868 0.160 0.000 0.995 58 T HN 0.751 nan 8.240 nan 0.000 0.536 59 A N 1.323 124.202 122.820 0.099 0.000 2.312 59 A HA 0.593 4.912 4.320 -0.001 0.000 0.328 59 A C 0.930 178.574 177.584 0.100 0.000 1.158 59 A CA -0.763 51.317 52.037 0.072 0.000 0.821 59 A CB 0.162 19.169 19.000 0.012 0.000 1.170 59 A HN 0.903 nan 8.150 nan 0.000 0.490 60 N N -1.547 117.221 118.700 0.113 0.000 2.853 60 N HA -0.177 4.562 4.740 -0.001 0.000 0.239 60 N C -0.233 175.437 175.510 0.267 0.000 0.967 60 N CA 1.202 54.317 53.050 0.109 0.000 0.973 60 N CB -1.445 37.030 38.487 -0.021 0.000 1.104 60 N HN 0.484 nan 8.380 nan 0.000 0.602 61 L N 2.659 124.054 121.223 0.286 0.000 2.426 61 L HA 0.263 4.602 4.340 -0.001 0.000 0.271 61 L C -1.564 175.424 176.870 0.197 0.000 1.169 61 L CA -0.920 54.048 54.840 0.213 0.000 0.836 61 L CB 0.020 42.148 42.059 0.114 0.000 1.112 61 L HN 0.001 nan 8.230 nan 0.000 0.465 62 P HA 0.263 nan 4.420 nan 0.000 0.290 62 P C -1.524 175.498 177.300 -0.463 0.000 1.276 62 P CA -0.276 62.593 63.100 -0.385 0.000 0.808 62 P CB 0.843 32.428 31.700 -0.192 0.000 0.966 63 Y N -0.480 119.550 120.300 -0.449 0.000 2.659 63 Y HA 0.367 4.916 4.550 -0.001 0.000 0.333 63 Y C 0.689 176.414 175.900 -0.291 0.000 1.064 63 Y CA -0.766 57.157 58.100 -0.296 0.000 1.141 63 Y CB 1.407 39.712 38.460 -0.257 0.000 1.316 63 Y HN 0.247 nan 8.280 nan 0.000 0.509 64 D N 1.093 121.480 120.400 -0.021 0.000 2.373 64 D HA 0.293 4.932 4.640 -0.001 0.000 0.227 64 D C -1.535 174.712 176.300 -0.089 0.000 1.091 64 D CA -0.057 53.895 54.000 -0.079 0.000 0.840 64 D CB 0.577 41.322 40.800 -0.091 0.000 1.060 64 D HN 0.483 nan 8.370 nan 0.000 0.502 65 c N 7.009 125.506 118.600 -0.173 0.000 2.281 65 c HA 0.448 5.017 4.570 -0.001 0.000 0.323 65 c C -2.128 171.965 174.090 0.004 0.000 1.270 65 c CA -1.472 54.667 56.329 -0.317 0.000 1.559 65 c CB 1.184 43.043 42.510 -1.085 0.000 2.239 65 c HN 0.461 nan 8.230 nan 0.000 0.488 66 P HA 0.175 nan 4.420 nan 0.000 0.276 66 P C -0.630 176.891 177.300 0.368 0.000 1.235 66 P CA 0.220 63.467 63.100 0.245 0.000 0.772 66 P CB 0.825 32.624 31.700 0.166 0.000 0.871 67 L N 2.721 124.122 121.223 0.297 0.000 2.397 67 L HA 0.559 4.898 4.340 -0.001 0.000 0.271 67 L C 1.274 178.190 176.870 0.077 0.000 1.148 67 L CA 0.363 55.302 54.840 0.165 0.000 0.825 67 L CB 0.624 42.714 42.059 0.051 0.000 1.117 67 L HN 0.556 nan 8.230 nan 0.000 0.456 68 G N 2.009 110.817 108.800 0.014 0.000 2.766 68 G HA2 0.539 4.499 3.960 -0.001 0.000 0.288 68 G HA3 0.539 4.499 3.960 -0.001 0.000 0.288 68 G C -1.696 173.178 174.900 -0.042 0.000 1.408 68 G CA -0.470 44.629 45.100 -0.002 0.000 0.852 68 G HN 0.471 nan 8.290 nan 0.000 0.487 69 Q N -1.403 118.379 119.800 -0.031 0.000 2.297 69 Q HA 0.478 4.817 4.340 -0.001 0.000 0.269 69 Q C -1.149 174.832 176.000 -0.032 0.000 1.051 69 Q CA -0.635 55.144 55.803 -0.041 0.000 0.869 69 Q CB 2.705 31.423 28.738 -0.033 0.000 1.346 69 Q HN 0.451 nan 8.270 nan 0.000 0.457 70 c N 1.347 119.923 118.600 -0.041 0.000 2.265 70 c HA 0.445 5.014 4.570 -0.001 0.000 0.332 70 c C 0.316 174.394 174.090 -0.019 0.000 1.248 70 c CA -0.089 56.221 56.329 -0.030 0.000 1.727 70 c CB 0.128 42.608 42.510 -0.050 0.000 2.348 70 c HN 0.552 nan 8.230 nan 0.000 0.519 71 S N 2.505 118.202 115.700 -0.006 0.000 2.454 71 S HA 0.243 4.712 4.470 -0.001 0.000 0.306 71 S C 0.333 174.937 174.600 0.007 0.000 1.100 71 S CA -0.425 57.774 58.200 -0.001 0.000 1.087 71 S CB 0.260 63.460 63.200 0.000 0.000 1.019 71 S HN 0.846 nan 8.310 nan 0.000 0.480 72 N N 2.901 121.605 118.700 0.006 0.000 2.990 72 N HA -0.205 4.534 4.740 -0.001 0.000 0.290 72 N C 0.985 176.509 175.510 0.022 0.000 1.036 72 N CA 1.585 54.642 53.050 0.012 0.000 0.874 72 N CB -0.879 37.614 38.487 0.011 0.000 0.921 72 N HN 0.995 nan 8.380 nan 0.000 0.613 73 G N -0.735 108.082 108.800 0.028 0.000 2.184 73 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.206 73 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.206 73 G C -0.453 174.476 174.900 0.049 0.000 0.995 73 G CA 0.083 45.212 45.100 0.047 0.000 0.651 73 G HN 0.536 nan 8.290 nan 0.000 0.511 74 D N -0.628 119.793 120.400 0.034 0.000 2.433 74 D HA 0.435 5.074 4.640 -0.001 0.000 0.236 74 D C -0.164 176.154 176.300 0.029 0.000 1.026 74 D CA -0.272 53.750 54.000 0.037 0.000 0.884 74 D CB 1.990 42.808 40.800 0.031 0.000 1.384 74 D HN 0.094 nan 8.370 nan 0.000 0.477 75 c N 3.708 122.330 118.600 0.037 0.000 2.305 75 c HA 0.304 4.873 4.570 -0.001 0.000 0.378 75 c C 0.817 174.925 174.090 0.030 0.000 1.047 75 c CA -0.750 55.598 56.329 0.031 0.000 1.385 75 c CB -2.366 40.174 42.510 0.051 0.000 1.825 75 c HN 0.370 nan 8.230 nan 0.000 0.508 76 I N 5.626 126.207 120.570 0.018 0.000 2.436 76 I HA 0.428 4.597 4.170 -0.001 0.000 0.289 76 I C -2.237 173.892 176.117 0.020 0.000 1.083 76 I CA -1.343 59.968 61.300 0.019 0.000 1.372 76 I CB 0.507 38.514 38.000 0.012 0.000 1.408 76 I HN 0.287 nan 8.210 nan 0.000 0.516 77 P HA 0.359 nan 4.420 nan 0.000 0.289 77 P C -0.585 176.730 177.300 0.026 0.000 1.299 77 P CA -0.455 62.668 63.100 0.038 0.000 0.766 77 P CB 0.723 32.456 31.700 0.054 0.000 1.226 78 K N -0.964 119.453 120.400 0.029 0.000 2.582 78 K HA 0.094 4.413 4.320 -0.001 0.000 0.204 78 K C -0.296 176.312 176.600 0.014 0.000 1.221 78 K CA 0.021 56.315 56.287 0.012 0.000 1.048 78 K CB 0.495 32.991 32.500 -0.006 0.000 1.011 78 K HN 0.150 nan 8.250 nan 0.000 0.597 79 E N -0.231 119.991 120.200 0.037 0.000 3.916 79 E HA -0.133 4.216 4.350 -0.001 0.000 0.331 79 E C -0.703 175.917 176.600 0.033 0.000 0.729 79 E CA 1.594 58.024 56.400 0.050 0.000 1.222 79 E CB -1.918 27.804 29.700 0.036 0.000 1.633 79 E HN 0.423 nan 8.360 nan 0.000 0.437 80 T N 0.191 114.734 114.554 -0.018 0.000 2.909 80 T HA 0.586 4.935 4.350 -0.001 0.000 0.286 80 T C 0.601 175.250 174.700 -0.085 0.000 1.002 80 T CA -0.349 61.663 62.100 -0.148 0.000 1.074 80 T CB 1.071 69.818 68.868 -0.201 0.000 0.984 80 T HN 0.211 nan 8.240 nan 0.000 0.495 81 Y N -0.036 120.306 120.300 0.069 0.000 2.780 81 Y HA 0.889 5.438 4.550 -0.001 0.000 0.340 81 Y C 0.101 176.069 175.900 0.112 0.000 1.216 81 Y CA -1.327 56.823 58.100 0.083 0.000 1.245 81 Y CB 1.021 39.501 38.460 0.033 0.000 1.492 81 Y HN 0.786 nan 8.280 nan 0.000 0.660 82 E N -0.903 119.611 120.200 0.523 0.000 2.369 82 E HA 0.358 4.707 4.350 -0.001 0.000 0.279 82 E C -2.330 174.364 176.600 0.156 0.000 1.179 82 E CA -0.699 55.907 56.400 0.343 0.000 0.919 82 E CB 1.664 31.542 29.700 0.297 0.000 1.253 82 E HN 0.581 nan 8.360 nan 0.000 0.421 83 V N 2.206 122.175 119.914 0.091 0.000 2.498 83 V HA 0.357 4.476 4.120 -0.001 0.000 0.279 83 V C 0.040 176.004 176.094 -0.217 0.000 1.048 83 V CA -0.114 62.133 62.300 -0.089 0.000 0.967 83 V CB 0.351 32.140 31.823 -0.056 0.000 0.988 83 V HN 0.705 nan 8.190 nan 0.000 0.473 84 c N 4.219 122.559 118.600 -0.433 0.000 2.822 84 c HA 0.846 5.415 4.570 -0.001 0.000 0.341 84 c C -0.725 172.984 174.090 -0.635 0.000 1.301 84 c CA -1.213 54.891 56.329 -0.375 0.000 1.706 84 c CB 1.442 43.726 42.510 -0.377 0.000 2.178 84 c HN 0.753 nan 8.230 nan 0.000 0.481 85 Y N -0.864 119.448 120.300 0.020 0.000 2.609 85 Y HA 0.631 5.179 4.550 -0.002 0.000 0.342 85 Y C 0.050 175.932 175.900 -0.029 0.000 1.058 85 Y CA -0.906 57.210 58.100 0.026 0.000 1.055 85 Y CB 1.127 39.600 38.460 0.022 0.000 1.292 85 Y HN 0.598 nan 8.280 nan 0.000 0.476 86 R N 2.081 122.655 120.500 0.124 0.000 2.278 86 R HA 0.460 4.799 4.340 -0.001 0.000 0.322 86 R C -0.799 175.499 176.300 -0.003 0.000 1.058 86 R CA -0.813 55.306 56.100 0.032 0.000 0.991 86 R CB 0.327 30.612 30.300 -0.024 0.000 1.140 86 R HN 0.756 nan 8.270 nan 0.000 0.518 87 R N 2.307 122.756 120.500 -0.085 0.000 2.582 87 R HA 0.243 4.582 4.340 -0.001 0.000 0.271 87 R C -0.515 175.513 176.300 -0.453 0.000 1.078 87 R CA -0.283 55.654 56.100 -0.272 0.000 1.127 87 R CB 0.380 30.477 30.300 -0.338 0.000 1.038 87 R HN 0.737 nan 8.270 nan 0.000 0.500 88 N N 0.454 118.828 118.700 -0.543 0.000 3.184 88 N HA 0.418 5.157 4.740 -0.001 0.000 0.353 88 N C -0.892 174.055 175.510 -0.939 0.000 1.441 88 N CA -0.911 51.810 53.050 -0.549 0.000 0.723 88 N CB 0.502 38.913 38.487 -0.126 0.000 1.547 88 N HN 0.591 nan 8.380 nan 0.000 0.624 89 W N 0.000 121.307 121.300 0.011 0.000 2.388 89 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 89 W CA 0.000 57.349 57.345 0.007 0.000 1.226 89 W CB 0.000 29.463 29.460 0.006 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535