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 3abm_1_G DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.018 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 S N -1.332 114.355 115.700 -0.021 0.000 2.733 2 S HA 0.489 4.959 4.470 -0.000 0.000 0.247 2 S C 1.252 175.840 174.600 -0.020 0.000 1.043 2 S CA 1.389 59.573 58.200 -0.026 0.000 1.066 2 S CB -0.163 63.014 63.200 -0.039 0.000 1.045 2 S HN 2.512 nan 8.310 nan 0.000 0.586 3 A N 1.349 124.159 122.820 -0.018 0.000 1.283 3 A HA -0.207 4.113 4.320 -0.000 0.000 0.229 3 A C 1.117 178.685 177.584 -0.027 0.000 0.488 3 A CA 1.577 53.600 52.037 -0.022 0.000 1.094 3 A CB -1.847 17.138 19.000 -0.026 0.000 1.470 3 A HN 1.899 nan 8.150 nan 0.000 0.723 4 A N -2.704 120.096 122.820 -0.035 0.000 2.270 4 A HA 0.421 4.741 4.320 -0.000 0.000 0.224 4 A C 0.119 177.675 177.584 -0.046 0.000 2.887 4 A CA 0.917 52.933 52.037 -0.035 0.000 1.757 4 A CB -0.903 18.080 19.000 -0.029 0.000 0.184 4 A HN 0.960 nan 8.150 nan 0.000 0.693 5 K N -1.713 118.652 120.400 -0.059 0.000 1.761 5 K HA 0.827 5.147 4.320 -0.000 0.000 0.275 5 K C 1.162 177.724 176.600 -0.063 0.000 0.950 5 K CA -0.347 55.890 56.287 -0.083 0.000 0.951 5 K CB 0.660 33.076 32.500 -0.142 0.000 2.864 5 K HN 0.511 nan 8.250 nan 0.000 1.032 6 G N -0.377 108.379 108.800 -0.075 0.000 3.302 6 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.137 6 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.137 6 G C 0.319 175.223 174.900 0.007 0.000 1.353 6 G CA 0.982 46.066 45.100 -0.027 0.000 0.965 6 G HN 0.721 nan 8.290 nan 0.000 0.564 7 D N 0.547 120.917 120.400 -0.051 0.000 3.436 7 D HA -0.456 4.184 4.640 -0.000 0.000 0.497 7 D C 1.388 177.693 176.300 0.009 0.000 0.593 7 D CA 3.167 57.130 54.000 -0.061 0.000 1.443 7 D CB -1.168 39.532 40.800 -0.167 0.000 0.420 7 D HN 0.570 nan 8.370 nan 0.000 0.305 8 H N -0.756 118.265 119.070 -0.082 0.000 3.169 8 H HA -0.243 4.313 4.556 -0.000 0.000 0.315 8 H C 1.622 176.935 175.328 -0.025 0.000 0.954 8 H CA 1.387 57.403 56.048 -0.053 0.000 1.221 8 H CB -1.345 28.392 29.762 -0.043 0.000 1.375 8 H HN 0.427 nan 8.280 nan 0.000 0.332 9 G N -0.679 108.148 108.800 0.045 0.000 2.586 9 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 9 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 9 G C 1.016 175.935 174.900 0.032 0.000 1.216 9 G CA 1.037 46.158 45.100 0.034 0.000 0.786 9 G HN 0.711 nan 8.290 nan 0.000 0.583 13 A N -0.311 122.613 122.820 0.173 0.000 1.933 13 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 13 A C 2.220 179.911 177.584 0.178 0.000 1.175 13 A CA 2.249 54.394 52.037 0.180 0.000 0.628 13 A CB -0.446 18.619 19.000 0.107 0.000 0.814 13 A HN 0.650 nan 8.150 nan 0.000 0.444 14 R N -0.935 119.642 120.500 0.128 0.000 2.096 14 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 14 R C 2.150 178.537 176.300 0.145 0.000 1.127 14 R CA 1.971 58.139 56.100 0.115 0.000 0.968 14 R CB -0.502 29.844 30.300 0.078 0.000 0.861 14 R HN 0.503 nan 8.270 nan 0.000 0.440 15 T N -0.521 114.087 114.554 0.089 0.000 2.708 15 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 15 T C 1.156 175.803 174.700 -0.089 0.000 1.037 15 T CA 1.624 63.702 62.100 -0.036 0.000 1.146 15 T CB -0.274 68.452 68.868 -0.237 0.000 0.865 15 T HN 0.457 nan 8.240 nan 0.000 0.435 16 W N 1.463 122.780 121.300 0.028 0.000 2.402 16 W HA 0.097 4.757 4.660 -0.000 0.000 0.286 16 W C 2.707 179.228 176.519 0.003 0.000 1.221 16 W CA 0.191 57.534 57.345 -0.004 0.000 1.257 16 W CB -0.085 29.360 29.460 -0.026 0.000 1.120 16 W HN 0.054 nan 8.180 nan 0.000 0.551 17 R N 0.293 120.935 120.500 0.236 0.000 2.092 17 R HA -0.166 4.174 4.340 -0.000 0.000 0.231 17 R C 2.113 178.545 176.300 0.220 0.000 1.119 17 R CA 1.309 57.501 56.100 0.153 0.000 0.970 17 R CB -0.987 29.424 30.300 0.184 0.000 0.864 17 R HN 0.281 nan 8.270 nan 0.000 0.440 18 F N 1.033 121.013 119.950 0.051 0.000 2.161 18 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 18 F C 1.887 177.688 175.800 0.000 0.000 1.089 18 F CA 0.920 58.942 58.000 0.036 0.000 1.282 18 F CB 0.088 39.070 39.000 -0.030 0.000 1.010 18 F HN 0.043 nan 8.300 nan 0.000 0.485 19 L N -0.573 120.738 121.223 0.146 0.000 2.109 19 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 19 L C 2.341 179.236 176.870 0.042 0.000 1.086 19 L CA 1.389 56.225 54.840 -0.005 0.000 0.760 19 L CB -0.890 41.086 42.059 -0.138 0.000 0.910 19 L HN 0.070 nan 8.230 nan 0.000 0.437 20 T N -0.177 114.381 114.554 0.007 0.000 2.652 20 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 20 T C 1.538 176.119 174.700 -0.199 0.000 1.039 20 T CA 1.778 63.773 62.100 -0.175 0.000 1.153 20 T CB -0.368 68.258 68.868 -0.403 0.000 0.863 20 T HN 0.188 nan 8.240 nan 0.000 0.428 21 F N 0.426 120.439 119.950 0.104 0.000 2.569 21 F HA 0.270 4.797 4.527 -0.000 0.000 0.295 21 F C 2.511 178.368 175.800 0.095 0.000 1.115 21 F CA 0.148 58.195 58.000 0.078 0.000 1.450 21 F CB 0.038 39.069 39.000 0.051 0.000 1.107 21 F HN 0.235 nan 8.300 nan 0.000 0.563 22 G N -0.937 108.043 108.800 0.300 0.000 2.833 22 G HA2 0.086 4.046 3.960 -0.000 0.000 0.210 22 G HA3 0.086 4.046 3.960 -0.000 0.000 0.210 22 G C 1.062 176.040 174.900 0.130 0.000 1.139 22 G CA 0.360 45.616 45.100 0.260 0.000 0.771 22 G HN 0.252 nan 8.290 nan 0.000 0.535 23 L N -0.606 120.665 121.223 0.080 0.000 2.664 23 L HA 0.626 4.966 4.340 -0.000 0.000 0.198 23 L C 2.579 179.463 176.870 0.022 0.000 1.057 23 L CA 1.441 56.296 54.840 0.026 0.000 0.871 23 L CB -0.433 41.614 42.059 -0.020 0.000 1.364 23 L HN 0.022 nan 8.230 nan 0.000 0.483 24 A N 0.177 123.008 122.820 0.019 0.000 1.854 24 A HA 0.002 4.322 4.320 -0.000 0.000 0.214 24 A C 2.120 179.708 177.584 0.007 0.000 1.192 24 A CA 1.799 53.840 52.037 0.006 0.000 0.611 24 A CB -0.889 18.108 19.000 -0.003 0.000 0.832 24 A HN 0.409 nan 8.150 nan 0.000 0.442 25 L N -0.521 120.713 121.223 0.019 0.000 2.056 25 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 25 L C -0.481 176.417 176.870 0.047 0.000 1.078 25 L CA 1.298 56.164 54.840 0.042 0.000 0.749 25 L CB -1.505 40.612 42.059 0.097 0.000 0.901 25 L HN 0.235 nan 8.230 nan 0.000 0.433 26 P HA -0.148 nan 4.420 nan 0.000 0.216 26 P C 1.816 179.121 177.300 0.009 0.000 1.153 26 P CA 1.438 64.561 63.100 0.039 0.000 0.858 26 P CB 0.096 31.825 31.700 0.047 0.000 0.789 27 S N -0.873 114.828 115.700 0.002 0.000 2.370 27 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 27 S C 1.954 176.533 174.600 -0.035 0.000 1.033 27 S CA 1.212 59.402 58.200 -0.017 0.000 1.011 27 S CB -1.179 62.012 63.200 -0.016 0.000 0.852 27 S HN -0.035 nan 8.310 nan 0.000 0.457 28 V N 1.541 121.437 119.914 -0.031 0.000 2.515 28 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 28 V C 2.453 178.505 176.094 -0.070 0.000 1.058 28 V CA 1.543 63.810 62.300 -0.054 0.000 1.064 28 V CB -0.976 30.826 31.823 -0.036 0.000 0.675 28 V HN 0.538 nan 8.190 nan 0.000 0.461 29 A N -0.554 122.243 122.820 -0.039 0.000 1.970 29 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 29 A C 2.160 179.706 177.584 -0.063 0.000 1.170 29 A CA 1.027 53.041 52.037 -0.040 0.000 0.645 29 A CB -0.312 18.687 19.000 -0.003 0.000 0.816 29 A HN 0.477 nan 8.150 nan 0.000 0.447 30 L N -0.764 120.425 121.223 -0.056 0.000 2.056 30 L HA -0.232 4.108 4.340 -0.000 0.000 0.207 30 L C 2.614 179.420 176.870 -0.107 0.000 1.078 30 L CA 1.283 56.085 54.840 -0.063 0.000 0.749 30 L CB -0.598 41.435 42.059 -0.043 0.000 0.901 30 L HN 0.463 nan 8.230 nan 0.000 0.433 31 C N -0.936 118.289 119.300 -0.126 0.000 2.435 31 C HA -0.130 4.330 4.460 -0.000 0.000 0.279 31 C C 2.902 177.715 174.990 -0.295 0.000 1.321 31 C CA 1.183 60.093 59.018 -0.181 0.000 1.752 31 C CB -0.918 26.726 27.740 -0.160 0.000 1.959 31 C HN 0.533 nan 8.230 nan 0.000 0.500 32 T N 1.349 115.714 114.554 -0.314 0.000 2.708 32 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 32 T C 1.865 176.314 174.700 -0.419 0.000 1.037 32 T CA 0.958 62.759 62.100 -0.499 0.000 1.146 32 T CB -0.312 68.357 68.868 -0.332 0.000 0.865 32 T HN 0.285 nan 8.240 nan 0.000 0.435 33 L N 2.147 123.254 121.223 -0.193 0.000 1.965 33 L HA -0.253 4.087 4.340 -0.000 0.000 0.226 33 L C 2.529 179.315 176.870 -0.141 0.000 1.083 33 L CA 1.995 56.775 54.840 -0.100 0.000 0.790 33 L CB -1.343 40.677 42.059 -0.066 0.000 0.898 33 L HN 0.440 nan 8.230 nan 0.000 0.439 34 N N -0.830 117.750 118.700 -0.200 0.000 2.132 34 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 34 N C 1.647 176.882 175.510 -0.459 0.000 1.015 34 N CA 1.966 54.825 53.050 -0.317 0.000 0.864 34 N CB 0.231 38.557 38.487 -0.269 0.000 1.006 34 N HN 0.324 nan 8.380 nan 0.000 0.430 35 S N -0.814 114.662 115.700 -0.372 0.000 2.406 35 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 35 S C 0.388 175.046 174.600 0.097 0.000 1.030 35 S CA 0.338 58.358 58.200 -0.300 0.000 0.958 35 S CB -0.151 62.672 63.200 -0.628 0.000 0.811 35 S HN 0.426 nan 8.310 nan 0.000 0.489 36 W N 1.875 123.125 121.300 -0.084 0.000 1.809 36 W HA 0.517 5.177 4.660 -0.000 0.000 0.399 36 W C 0.525 177.019 176.519 -0.042 0.000 0.636 36 W CA -0.587 56.731 57.345 -0.045 0.000 2.178 36 W CB 0.123 29.564 29.460 -0.032 0.000 1.632 36 W HN 0.239 nan 8.180 nan 0.000 0.470 37 L N -0.815 120.526 121.223 0.198 0.000 1.508 37 L HA 0.053 4.393 4.340 -0.000 0.000 0.102 37 L C 1.624 178.624 176.870 0.217 0.000 1.464 37 L CA 0.286 55.202 54.840 0.127 0.000 1.110 37 L CB -0.184 41.882 42.059 0.012 0.000 2.263 37 L HN -0.058 nan 8.230 nan 0.000 0.455 38 H N 1.143 120.271 119.070 0.098 0.000 2.568 38 H HA 0.278 4.834 4.556 -0.000 0.000 0.275 38 H C 0.964 176.363 175.328 0.118 0.000 1.028 38 H CA 0.512 56.612 56.048 0.087 0.000 1.173 38 H CB -1.159 28.642 29.762 0.065 0.000 1.335 38 H HN 0.408 nan 8.280 nan 0.000 0.614 39 S N -0.427 115.425 115.700 0.253 0.000 2.686 39 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 39 S C 0.710 175.372 174.600 0.103 0.000 1.194 39 S CA -0.019 58.309 58.200 0.212 0.000 0.990 39 S CB 1.786 65.154 63.200 0.280 0.000 1.029 39 S HN 0.641 nan 8.310 nan 0.000 0.560 40 G N 0.460 109.288 108.800 0.046 0.000 2.777 40 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.686 40 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.686 40 G C -0.832 174.095 174.900 0.044 0.000 1.177 40 G CA -0.714 44.347 45.100 -0.066 0.000 0.775 40 G HN 1.089 nan 8.290 nan 0.000 0.613 41 H N 1.777 120.853 119.070 0.010 0.000 3.157 41 H HA 0.175 4.731 4.556 -0.000 0.000 0.299 41 H C 1.537 176.875 175.328 0.016 0.000 0.961 41 H CA 0.542 56.596 56.048 0.010 0.000 1.428 41 H CB 0.298 30.056 29.762 -0.006 0.000 1.459 41 H HN 0.548 nan 8.280 nan 0.000 0.566 42 R N 1.914 122.502 120.500 0.147 0.000 2.531 42 R HA 0.093 4.433 4.340 -0.000 0.000 0.273 42 R C 0.590 176.932 176.300 0.069 0.000 1.070 42 R CA -0.670 55.484 56.100 0.090 0.000 1.112 42 R CB 1.147 31.493 30.300 0.077 0.000 1.049 42 R HN 0.595 nan 8.270 nan 0.000 0.508 43 E N 3.741 123.971 120.200 0.050 0.000 2.265 43 E HA -0.048 4.302 4.350 -0.000 0.000 0.272 43 E C -0.172 176.443 176.600 0.025 0.000 1.067 43 E CA -0.063 56.355 56.400 0.030 0.000 0.900 43 E CB 0.514 30.230 29.700 0.027 0.000 1.017 43 E HN 0.393 nan 8.360 nan 0.000 0.431 44 R N 4.789 125.284 120.500 -0.007 0.000 2.537 44 R HA 0.076 4.416 4.340 -0.000 0.000 0.281 44 R C -2.112 174.219 176.300 0.051 0.000 0.988 44 R CA -0.747 55.354 56.100 0.002 0.000 1.077 44 R CB -0.097 30.116 30.300 -0.145 0.000 0.932 44 R HN 0.110 nan 8.270 nan 0.000 0.409 45 P HA 0.188 nan 4.420 nan 0.000 0.282 45 P C -0.854 176.583 177.300 0.227 0.000 1.259 45 P CA -0.651 62.542 63.100 0.154 0.000 0.826 45 P CB 1.008 32.803 31.700 0.159 0.000 1.064 46 A N 1.913 124.838 122.820 0.175 0.000 2.561 46 A HA 0.072 4.392 4.320 -0.000 0.000 0.234 46 A C -0.029 177.718 177.584 0.272 0.000 1.055 46 A CA -0.142 52.016 52.037 0.201 0.000 0.756 46 A CB -0.858 18.208 19.000 0.110 0.000 0.986 46 A HN 0.595 nan 8.150 nan 0.000 0.505 47 F N 2.639 122.694 119.950 0.175 0.000 2.456 47 F HA 0.547 5.074 4.527 -0.000 0.000 0.358 47 F C -0.132 175.626 175.800 -0.069 0.000 1.095 47 F CA -0.114 57.902 58.000 0.026 0.000 1.216 47 F CB 0.297 39.272 39.000 -0.041 0.000 1.125 47 F HN 0.410 nan 8.300 nan 0.000 0.549 48 I N 8.037 128.083 120.570 -0.875 0.000 2.499 48 I HA 0.268 4.438 4.170 -0.000 0.000 0.288 48 I C -2.157 173.121 176.117 -1.399 0.000 1.048 48 I CA -2.115 58.556 61.300 -1.049 0.000 1.062 48 I CB 2.113 39.544 38.000 -0.948 0.000 1.238 48 I HN 0.442 nan 8.210 nan 0.000 0.426 49 P HA 0.082 nan 4.420 nan 0.000 0.232 49 P C -0.724 176.252 177.300 -0.540 0.000 1.738 49 P CA -0.150 62.462 63.100 -0.812 0.000 0.948 49 P CB -0.617 30.811 31.700 -0.454 0.000 1.943 50 Y N 0.532 120.608 120.300 -0.372 0.000 2.683 50 Y HA -0.083 4.467 4.550 -0.000 0.000 0.340 50 Y C 2.212 177.985 175.900 -0.211 0.000 1.245 50 Y CA 0.559 58.547 58.100 -0.186 0.000 1.485 50 Y CB 0.153 38.486 38.460 -0.212 0.000 1.328 50 Y HN 0.346 nan 8.280 nan 0.000 0.603 51 H N 1.437 120.648 119.070 0.235 0.000 2.551 51 H HA -0.046 4.510 4.556 -0.000 0.000 0.266 51 H C 1.409 176.812 175.328 0.124 0.000 0.964 51 H CA 1.001 57.126 56.048 0.127 0.000 1.180 51 H CB 0.304 30.131 29.762 0.109 0.000 1.408 51 H HN 0.752 nan 8.280 nan 0.000 0.563 52 H N -0.804 118.352 119.070 0.142 0.000 2.539 52 H HA 0.242 4.798 4.556 -0.000 0.000 0.269 52 H C 0.359 175.720 175.328 0.055 0.000 0.980 52 H CA 0.000 56.091 56.048 0.071 0.000 1.152 52 H CB 0.079 29.855 29.762 0.023 0.000 1.407 52 H HN 0.150 nan 8.280 nan 0.000 0.564 53 L N 0.030 121.107 121.223 -0.244 0.000 2.303 53 L HA 0.402 4.742 4.340 -0.000 0.000 0.256 53 L C 0.224 177.062 176.870 -0.053 0.000 1.034 53 L CA -1.569 53.159 54.840 -0.186 0.000 0.832 53 L CB 1.650 43.548 42.059 -0.268 0.000 1.403 53 L HN -0.084 nan 8.230 nan 0.000 0.419 54 R N 0.803 121.306 120.500 0.005 0.000 3.333 54 R HA -0.130 4.210 4.340 -0.000 0.000 0.256 54 R C -0.589 175.720 176.300 0.015 0.000 1.010 54 R CA 0.328 56.450 56.100 0.036 0.000 0.680 54 R CB -1.947 28.380 30.300 0.044 0.000 1.102 54 R HN 0.312 nan 8.270 nan 0.000 0.440 55 I N 1.018 121.600 120.570 0.019 0.000 2.648 55 I HA 0.037 4.207 4.170 -0.000 0.000 0.284 55 I C 0.793 176.866 176.117 -0.073 0.000 1.153 55 I CA 0.508 61.802 61.300 -0.009 0.000 1.426 55 I CB 0.583 38.589 38.000 0.010 0.000 1.381 55 I HN 0.141 nan 8.210 nan 0.000 0.571 56 R N 4.370 124.812 120.500 -0.096 0.000 2.625 56 R HA 0.204 4.544 4.340 -0.000 0.000 0.286 56 R C 0.522 176.738 176.300 -0.140 0.000 1.406 56 R CA -0.263 55.728 56.100 -0.181 0.000 1.052 56 R CB 1.291 31.489 30.300 -0.170 0.000 1.203 56 R HN 0.741 nan 8.270 nan 0.000 0.502 57 T N -1.979 112.486 114.554 -0.147 0.000 3.022 57 T HA 0.228 4.578 4.350 -0.000 0.000 0.250 57 T C 0.551 175.173 174.700 -0.130 0.000 1.060 57 T CA 0.144 62.181 62.100 -0.105 0.000 1.013 57 T CB 0.853 69.678 68.868 -0.071 0.000 0.982 57 T HN 0.342 nan 8.240 nan 0.000 0.508 58 K N 1.269 121.546 120.400 -0.205 0.000 2.569 58 K HA 0.467 4.787 4.320 -0.000 0.000 0.259 58 K C -3.331 173.072 176.600 -0.328 0.000 0.932 58 K CA -1.431 54.734 56.287 -0.204 0.000 0.833 58 K CB 1.642 34.052 32.500 -0.150 0.000 1.340 58 K HN -0.142 nan 8.250 nan 0.000 0.429 59 P HA 0.106 nan 4.420 nan 0.000 0.268 59 P C -0.835 176.239 177.300 -0.376 0.000 1.204 59 P CA 0.049 62.960 63.100 -0.315 0.000 0.768 59 P CB 0.224 31.817 31.700 -0.177 0.000 0.842 60 F N 0.262 119.953 119.950 -0.431 0.000 2.545 60 F HA -0.003 4.524 4.527 -0.000 0.000 0.348 60 F C 1.813 177.172 175.800 -0.735 0.000 1.163 60 F CA 0.380 57.899 58.000 -0.801 0.000 1.331 60 F CB 0.168 38.302 39.000 -1.444 0.000 1.138 60 F HN 0.254 nan 8.300 nan 0.000 0.602 61 S N 1.255 116.718 115.700 -0.395 0.000 2.754 61 S HA 0.050 4.520 4.470 -0.000 0.000 0.223 61 S C -0.734 173.987 174.600 0.201 0.000 0.951 61 S CA -0.228 57.968 58.200 -0.006 0.000 0.954 61 S CB -0.716 62.600 63.200 0.193 0.000 0.780 61 S HN 0.578 nan 8.310 nan 0.000 0.509 62 W N -1.692 119.686 121.300 0.130 0.000 3.039 62 W HA 0.735 5.395 4.660 -0.000 0.000 0.354 62 W C 0.590 177.126 176.519 0.029 0.000 1.206 62 W CA -0.539 56.837 57.345 0.053 0.000 1.134 62 W CB -0.267 29.202 29.460 0.014 0.000 1.493 62 W HN 0.105 nan 8.180 nan 0.000 0.591 63 G N 1.587 110.525 108.800 0.230 0.000 2.594 63 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.297 63 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.297 63 G C 0.370 175.285 174.900 0.025 0.000 1.273 63 G CA 1.324 46.479 45.100 0.093 0.000 0.974 63 G HN 1.314 nan 8.290 nan 0.000 0.552 64 D N 0.830 121.247 120.400 0.029 0.000 2.325 64 D HA 0.388 5.028 4.640 -0.000 0.000 0.225 64 D C 1.740 178.051 176.300 0.017 0.000 1.096 64 D CA 1.106 55.127 54.000 0.035 0.000 0.844 64 D CB -0.310 40.533 40.800 0.072 0.000 0.925 64 D HN 2.171 nan 8.370 nan 0.000 0.513 65 G N 0.732 109.514 108.800 -0.030 0.000 2.199 65 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.254 65 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.254 65 G C 0.900 175.799 174.900 -0.001 0.000 0.982 65 G CA 0.318 45.369 45.100 -0.081 0.000 0.632 65 G HN 0.517 nan 8.290 nan 0.000 0.529 66 N N -0.331 118.422 118.700 0.089 0.000 2.143 66 N HA 0.210 4.950 4.740 -0.000 0.000 0.222 66 N C 0.037 175.538 175.510 -0.016 0.000 1.264 66 N CA 0.022 53.086 53.050 0.025 0.000 0.897 66 N CB 0.439 38.864 38.487 -0.102 0.000 1.092 66 N HN 0.534 nan 8.380 nan 0.000 0.516 67 H N -0.485 118.619 119.070 0.057 0.000 2.459 67 H HA 0.328 4.884 4.556 -0.000 0.000 0.332 67 H C 0.286 175.598 175.328 -0.028 0.000 1.094 67 H CA -0.544 55.474 56.048 -0.050 0.000 1.224 67 H CB 1.319 30.972 29.762 -0.181 0.000 1.449 67 H HN 0.044 nan 8.280 nan 0.000 0.484 68 T N -0.659 113.952 114.554 0.095 0.000 2.766 68 T HA -0.008 4.342 4.350 -0.000 0.000 0.295 68 T C 1.278 176.054 174.700 0.127 0.000 1.024 68 T CA -0.469 61.578 62.100 -0.088 0.000 1.018 68 T CB 0.543 69.459 68.868 0.079 0.000 1.002 68 T HN 0.512 nan 8.240 nan 0.000 0.532 69 F N 0.097 119.931 119.950 -0.193 0.000 2.134 69 F HA 0.164 4.691 4.527 -0.000 0.000 0.299 69 F C 1.128 176.490 175.800 -0.730 0.000 1.097 69 F CA 1.046 58.616 58.000 -0.717 0.000 1.264 69 F CB -0.017 38.302 39.000 -1.135 0.000 1.001 69 F HN 0.540 nan 8.300 nan 0.000 0.479 70 F N -0.971 119.041 119.950 0.103 0.000 2.942 70 F HA 0.173 4.700 4.527 -0.000 0.000 0.324 70 F C 0.000 175.845 175.800 0.074 0.000 1.265 70 F CA -0.777 57.253 58.000 0.050 0.000 1.255 70 F CB -0.810 38.233 39.000 0.072 0.000 1.048 70 F HN -0.183 nan 8.300 nan 0.000 0.512 71 H N 1.826 120.966 119.070 0.116 0.000 3.157 71 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 71 H C 0.012 175.411 175.328 0.118 0.000 0.961 71 H CA 0.474 56.600 56.048 0.131 0.000 1.428 71 H CB 0.317 30.181 29.762 0.170 0.000 1.459 71 H HN 0.224 nan 8.280 nan 0.000 0.566 72 N N 6.296 124.767 118.700 -0.383 0.000 2.518 72 N HA 0.204 4.944 4.740 -0.000 0.000 0.254 72 N C -2.199 173.043 175.510 -0.446 0.000 0.979 72 N CA -2.555 50.330 53.050 -0.276 0.000 0.930 72 N CB 1.620 40.036 38.487 -0.118 0.000 1.152 72 N HN 0.389 nan 8.380 nan 0.000 0.505 73 P HA -0.097 nan 4.420 nan 0.000 0.218 73 P C 1.317 178.600 177.300 -0.029 0.000 1.148 73 P CA 0.849 63.895 63.100 -0.090 0.000 0.822 73 P CB 0.399 32.146 31.700 0.078 0.000 0.784 74 R N -0.080 120.371 120.500 -0.082 0.000 2.096 74 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 74 R C 1.597 177.856 176.300 -0.070 0.000 1.127 74 R CA 1.981 58.017 56.100 -0.106 0.000 0.968 74 R CB -0.458 29.740 30.300 -0.170 0.000 0.861 74 R HN 0.225 nan 8.270 nan 0.000 0.440 75 V N -3.624 116.295 119.914 0.008 0.000 3.485 75 V HA 0.302 4.422 4.120 -0.000 0.000 0.280 75 V C -0.316 175.915 176.094 0.228 0.000 1.495 75 V CA -0.450 61.927 62.300 0.127 0.000 1.018 75 V CB 0.400 32.245 31.823 0.036 0.000 0.818 75 V HN -0.033 nan 8.190 nan 0.000 0.436 76 N N 3.729 122.488 118.700 0.099 0.000 2.546 76 N HA 0.477 5.216 4.740 -0.000 0.000 0.238 76 N C -2.903 172.624 175.510 0.029 0.000 0.984 76 N CA -1.261 51.818 53.050 0.049 0.000 0.935 76 N CB 1.619 40.096 38.487 -0.017 0.000 1.122 76 N HN 0.372 nan 8.380 nan 0.000 0.510 77 P HA 0.203 nan 4.420 nan 0.000 0.274 77 P C 0.126 177.284 177.300 -0.236 0.000 1.237 77 P CA -0.340 62.433 63.100 -0.544 0.000 0.793 77 P CB 1.439 32.469 31.700 -1.117 0.000 0.977 78 L N 2.061 123.115 121.223 -0.281 0.000 2.469 78 L HA 0.257 4.597 4.340 -0.000 0.000 0.253 78 L C -1.153 175.605 176.870 -0.188 0.000 1.143 78 L CA -2.100 52.617 54.840 -0.205 0.000 0.804 78 L CB 0.052 41.960 42.059 -0.251 0.000 1.214 78 L HN 0.184 nan 8.230 nan 0.000 0.476 79 P HA -0.150 nan 4.420 nan 0.000 0.218 79 P C 0.959 178.297 177.300 0.063 0.000 1.146 79 P CA 1.298 64.407 63.100 0.015 0.000 0.813 79 P CB 0.057 31.741 31.700 -0.026 0.000 0.778 80 T N -5.485 109.017 114.554 -0.086 0.000 3.105 80 T HA 0.545 4.895 4.350 -0.000 0.000 0.253 80 T C 0.792 175.312 174.700 -0.300 0.000 1.047 80 T CA 0.049 62.106 62.100 -0.072 0.000 0.944 80 T CB -0.006 68.819 68.868 -0.072 0.000 1.016 80 T HN 0.272 nan 8.240 nan 0.000 0.544 81 G N 0.420 108.720 108.800 -0.833 0.000 2.353 81 G HA2 0.105 4.065 3.960 -0.000 0.000 0.615 81 G HA3 0.105 4.065 3.960 -0.000 0.000 0.615 81 G C -1.326 173.082 174.900 -0.819 0.000 1.280 81 G CA -1.255 42.934 45.100 -1.517 0.000 1.000 81 G HN 0.213 nan 8.290 nan 0.000 0.516 82 Y N 1.252 121.229 120.300 -0.540 0.000 2.480 82 Y HA 0.412 4.962 4.550 -0.000 0.000 0.338 82 Y C 1.536 177.352 175.900 -0.140 0.000 1.220 82 Y CA 0.497 58.453 58.100 -0.240 0.000 1.430 82 Y CB 0.601 38.977 38.460 -0.141 0.000 1.311 82 Y HN 0.550 nan 8.280 nan 0.000 0.575 83 E N 2.119 122.407 120.200 0.147 0.000 2.373 83 E HA 0.111 4.461 4.350 -0.000 0.000 0.263 83 E C -0.192 176.454 176.600 0.076 0.000 1.073 83 E CA -0.947 55.511 56.400 0.097 0.000 0.894 83 E CB 0.686 30.481 29.700 0.159 0.000 1.008 83 E HN 0.397 nan 8.360 nan 0.000 0.420 84 K N 0.000 120.429 120.400 0.049 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.307 56.287 0.034 0.000 0.838 84 K CB 0.000 32.516 32.500 0.027 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543