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 2h8c_1_C DATA FIRST_RESID 2 DATA SEQUENCE NTYSITLPWP PSNNRYYRHX XXXXXVSAEG QAYRDNVARI IKNAMLDIGL DATA SEQUENCE AMPVKIRIEC HMPDRRRRNL DNLQKAAFDA LTKAGFWLDD AQVVDYRVVK DATA SEQUENCE MPVTKGGRLE LTITEMG 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.341 175.510 -0.282 0.000 1.280 2 N CA 0.000 52.949 53.050 -0.169 0.000 0.885 2 N CB 0.000 38.336 38.487 -0.252 0.000 1.341 3 T N -1.078 113.201 114.554 -0.459 0.000 2.910 3 T HA 0.810 5.160 4.350 0.000 0.000 0.287 3 T C -1.929 172.333 174.700 -0.730 0.000 1.050 3 T CA -0.317 61.562 62.100 -0.369 0.000 1.011 3 T CB 0.681 69.512 68.868 -0.062 0.000 1.195 3 T HN 0.588 nan 8.240 nan 0.000 0.540 4 Y N -0.487 119.861 120.300 0.080 0.000 2.442 4 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 4 Y C -0.288 175.624 175.900 0.021 0.000 1.100 4 Y CA -1.002 57.133 58.100 0.058 0.000 1.034 4 Y CB 1.774 40.304 38.460 0.116 0.000 1.285 4 Y HN 0.387 nan 8.280 nan 0.000 0.440 5 S N 4.071 119.834 115.700 0.105 0.000 2.596 5 S HA 0.720 5.190 4.470 0.000 0.000 0.318 5 S C -0.748 173.839 174.600 -0.022 0.000 1.097 5 S CA -0.533 57.693 58.200 0.042 0.000 1.080 5 S CB 0.378 63.596 63.200 0.030 0.000 0.991 5 S HN 0.505 nan 8.310 nan 0.000 0.471 6 I N 2.779 123.319 120.570 -0.051 0.000 2.474 6 I HA 0.376 4.546 4.170 0.000 0.000 0.294 6 I C 0.008 176.088 176.117 -0.061 0.000 1.005 6 I CA -0.608 60.631 61.300 -0.102 0.000 1.113 6 I CB 2.220 40.099 38.000 -0.203 0.000 1.289 6 I HN 0.387 nan 8.210 nan 0.000 0.436 7 T N 5.721 120.237 114.554 -0.064 0.000 2.837 7 T HA 0.735 5.085 4.350 0.000 0.000 0.285 7 T C -0.105 174.564 174.700 -0.050 0.000 0.984 7 T CA -0.477 61.591 62.100 -0.054 0.000 1.049 7 T CB 1.436 70.275 68.868 -0.048 0.000 0.947 7 T HN 0.447 nan 8.240 nan 0.000 0.472 8 L N 2.951 124.160 121.223 -0.023 0.000 2.431 8 L HA 0.880 5.220 4.340 0.000 0.000 0.266 8 L C -2.858 174.067 176.870 0.092 0.000 0.978 8 L CA -2.683 52.166 54.840 0.016 0.000 0.822 8 L CB 1.002 43.069 42.059 0.013 0.000 1.310 8 L HN 0.498 nan 8.230 nan 0.000 0.409 9 P HA 0.049 nan 4.420 nan 0.000 0.270 9 P C -0.340 177.104 177.300 0.242 0.000 1.223 9 P CA -0.041 63.201 63.100 0.236 0.000 0.785 9 P CB 0.446 32.337 31.700 0.320 0.000 0.923 10 W N 4.080 125.390 121.300 0.017 0.000 2.251 10 W HA 0.095 4.755 4.660 0.000 0.000 0.327 10 W C -2.217 174.150 176.519 -0.254 0.000 1.361 10 W CA -0.958 56.343 57.345 -0.074 0.000 1.234 10 W CB 0.247 29.675 29.460 -0.054 0.000 1.212 10 W HN 0.342 nan 8.180 nan 0.000 0.557 11 P HA 0.350 nan 4.420 nan 0.000 0.285 11 P C -2.594 174.409 177.300 -0.495 0.000 1.269 11 P CA -1.792 60.694 63.100 -1.022 0.000 0.844 11 P CB 0.394 31.440 31.700 -1.090 0.000 1.094 12 P HA -0.001 nan 4.420 nan 0.000 0.265 12 P C 0.048 177.309 177.300 -0.064 0.000 1.187 12 P CA 0.203 63.261 63.100 -0.071 0.000 0.766 12 P CB -0.092 31.617 31.700 0.014 0.000 0.820 13 S N 2.856 118.575 115.700 0.031 0.000 2.737 13 S HA -0.114 4.356 4.470 0.000 0.000 0.315 13 S C 1.348 175.985 174.600 0.061 0.000 1.236 13 S CA -0.321 57.910 58.200 0.051 0.000 1.093 13 S CB -0.339 62.911 63.200 0.082 0.000 0.832 13 S HN 0.593 nan 8.310 nan 0.000 0.507 14 N N 4.710 123.440 118.700 0.049 0.000 1.867 14 N HA -0.473 4.267 4.740 0.000 0.000 0.147 14 N C 1.454 177.124 175.510 0.267 0.000 0.702 14 N CA 2.666 55.810 53.050 0.156 0.000 0.836 14 N CB -1.442 37.116 38.487 0.119 0.000 0.873 14 N HN 1.012 nan 8.380 nan 0.000 1.165 15 N N -0.670 118.150 118.700 0.201 0.000 1.272 15 N HA -0.429 4.311 4.740 0.000 0.000 0.105 15 N C 1.830 177.441 175.510 0.169 0.000 0.296 15 N CA 4.126 57.277 53.050 0.168 0.000 0.854 15 N CB -0.735 37.819 38.487 0.111 0.000 0.580 15 N HN 0.593 nan 8.380 nan 0.000 1.405 16 R N -0.686 119.889 120.500 0.124 0.000 2.075 16 R HA -0.065 4.276 4.340 0.000 0.000 0.226 16 R C 2.047 178.364 176.300 0.028 0.000 1.114 16 R CA 1.695 57.838 56.100 0.072 0.000 0.972 16 R CB -1.980 28.349 30.300 0.047 0.000 0.869 16 R HN 0.625 nan 8.270 nan 0.000 0.437 17 Y N 0.080 120.290 120.300 -0.150 0.000 2.405 17 Y HA -0.203 4.347 4.550 0.000 0.000 0.282 17 Y C -0.272 175.211 175.900 -0.695 0.000 1.182 17 Y CA 1.240 59.071 58.100 -0.448 0.000 1.312 17 Y CB -0.255 37.843 38.460 -0.604 0.000 0.971 17 Y HN 0.476 nan 8.280 nan 0.000 0.560 18 Y N -2.177 118.154 120.300 0.052 0.000 2.562 18 Y HA 0.698 5.248 4.550 0.000 0.000 0.345 18 Y C 0.327 176.190 175.900 -0.062 0.000 1.045 18 Y CA -0.932 57.151 58.100 -0.028 0.000 1.028 18 Y CB 0.815 39.275 38.460 -0.001 0.000 1.297 18 Y HN -0.193 nan 8.280 nan 0.000 0.463 19 R N -0.065 120.460 120.500 0.041 0.000 3.006 19 R HA 0.820 5.160 4.340 0.000 0.000 0.235 19 R C -1.267 174.941 176.300 -0.153 0.000 1.362 19 R CA -0.610 55.486 56.100 -0.007 0.000 1.067 19 R CB 0.927 31.230 30.300 0.006 0.000 1.396 19 R HN 0.829 nan 8.270 nan 0.000 0.504 28 S N -0.274 115.279 115.700 -0.245 0.000 2.704 28 S HA 0.864 5.334 4.470 0.000 0.000 0.305 28 S C 1.291 175.788 174.600 -0.172 0.000 1.107 28 S CA 0.299 58.396 58.200 -0.173 0.000 0.993 28 S CB 1.557 64.655 63.200 -0.170 0.000 1.110 28 S HN 2.309 nan 8.310 nan 0.000 0.534 29 A N 1.639 124.395 122.820 -0.106 0.000 1.851 29 A HA -0.052 4.268 4.320 0.000 0.000 0.216 29 A C 1.847 179.371 177.584 -0.100 0.000 1.195 29 A CA 1.896 53.882 52.037 -0.085 0.000 0.622 29 A CB -1.282 17.689 19.000 -0.049 0.000 0.831 29 A HN 0.947 nan 8.150 nan 0.000 0.444 30 E N -0.697 119.449 120.200 -0.090 0.000 2.204 30 E HA -0.089 4.262 4.350 0.000 0.000 0.195 30 E C 2.068 178.585 176.600 -0.138 0.000 0.990 30 E CA 0.578 56.934 56.400 -0.072 0.000 0.821 30 E CB -0.334 29.343 29.700 -0.038 0.000 0.750 30 E HN 0.631 nan 8.360 nan 0.000 0.477 31 G N 1.333 109.945 108.800 -0.313 0.000 2.433 31 G HA2 -0.361 3.599 3.960 0.000 0.000 0.216 31 G HA3 -0.361 3.599 3.960 0.000 0.000 0.216 31 G C 1.514 176.070 174.900 -0.573 0.000 1.186 31 G CA 0.965 45.601 45.100 -0.773 0.000 0.779 31 G HN 0.134 nan 8.290 nan 0.000 0.543 32 Q N 0.971 120.562 119.800 -0.348 0.000 1.935 32 Q HA -0.133 4.207 4.340 0.000 0.000 0.212 32 Q C 2.779 178.718 176.000 -0.101 0.000 1.008 32 Q CA 2.743 58.431 55.803 -0.190 0.000 0.868 32 Q CB -1.118 27.543 28.738 -0.128 0.000 0.946 32 Q HN 0.384 nan 8.270 nan 0.000 0.418 33 A N -0.577 122.206 122.820 -0.061 0.000 1.940 33 A HA -0.274 4.046 4.320 0.000 0.000 0.221 33 A C 2.090 179.704 177.584 0.050 0.000 1.190 33 A CA 2.032 54.065 52.037 -0.007 0.000 0.647 33 A CB -1.380 17.623 19.000 0.005 0.000 0.821 33 A HN 0.686 nan 8.150 nan 0.000 0.457 34 Y N 0.589 120.856 120.300 -0.056 0.000 2.030 34 Y HA -0.298 4.252 4.550 0.000 0.000 0.274 34 Y C 2.446 178.341 175.900 -0.008 0.000 1.153 34 Y CA 2.223 60.321 58.100 -0.004 0.000 1.115 34 Y CB -0.810 37.696 38.460 0.077 0.000 0.969 34 Y HN 0.348 nan 8.280 nan 0.000 0.488 35 R N 0.346 120.786 120.500 -0.099 0.000 2.168 35 R HA -0.282 4.058 4.340 0.000 0.000 0.242 35 R C 1.783 177.967 176.300 -0.193 0.000 1.123 35 R CA 2.289 58.276 56.100 -0.187 0.000 0.928 35 R CB -0.934 29.314 30.300 -0.086 0.000 0.873 35 R HN 0.469 nan 8.270 nan 0.000 0.434 36 D N -0.261 120.069 120.400 -0.116 0.000 2.269 36 D HA -0.312 4.328 4.640 0.000 0.000 0.191 36 D C 1.905 178.137 176.300 -0.113 0.000 1.007 36 D CA 2.083 56.028 54.000 -0.093 0.000 0.855 36 D CB -1.291 39.474 40.800 -0.058 0.000 0.979 36 D HN 0.572 nan 8.370 nan 0.000 0.452 37 N N 0.681 119.320 118.700 -0.102 0.000 2.037 37 N HA -0.212 4.528 4.740 0.000 0.000 0.196 37 N C 2.231 177.638 175.510 -0.172 0.000 1.034 37 N CA 2.834 55.827 53.050 -0.095 0.000 0.861 37 N CB -1.223 37.254 38.487 -0.017 0.000 1.039 37 N HN 0.164 nan 8.380 nan 0.000 0.427 38 V N 0.823 120.535 119.914 -0.338 0.000 2.231 38 V HA -0.229 3.891 4.120 0.000 0.000 0.250 38 V C 3.070 179.025 176.094 -0.232 0.000 1.058 38 V CA 2.234 64.314 62.300 -0.367 0.000 1.022 38 V CB -1.310 30.181 31.823 -0.553 0.000 0.640 38 V HN 0.824 nan 8.190 nan 0.000 0.445 39 A N 1.065 123.766 122.820 -0.198 0.000 2.032 39 A HA -0.257 4.063 4.320 0.000 0.000 0.221 39 A C 2.271 179.787 177.584 -0.113 0.000 1.165 39 A CA 2.249 54.201 52.037 -0.142 0.000 0.645 39 A CB -0.558 18.377 19.000 -0.109 0.000 0.807 39 A HN 0.792 nan 8.150 nan 0.000 0.453 40 R N -1.551 118.887 120.500 -0.104 0.000 2.334 40 R HA 0.378 4.719 4.340 0.000 0.000 0.216 40 R C 1.511 177.765 176.300 -0.077 0.000 0.905 40 R CA 0.819 56.873 56.100 -0.077 0.000 1.064 40 R CB -0.657 29.608 30.300 -0.059 0.000 1.046 40 R HN 0.345 nan 8.270 nan 0.000 0.508 41 I N 0.201 120.711 120.570 -0.100 0.000 3.059 41 I HA 0.123 4.293 4.170 0.000 0.000 0.270 41 I C 1.790 177.839 176.117 -0.114 0.000 1.238 41 I CA 0.845 62.086 61.300 -0.098 0.000 1.478 41 I CB -0.514 37.421 38.000 -0.109 0.000 1.097 41 I HN 0.145 nan 8.210 nan 0.000 0.455 42 I N 0.930 121.422 120.570 -0.129 0.000 2.681 42 I HA 0.064 4.234 4.170 0.000 0.000 0.247 42 I C 2.890 178.954 176.117 -0.090 0.000 1.091 42 I CA 1.646 62.859 61.300 -0.144 0.000 1.442 42 I CB -1.521 36.372 38.000 -0.179 0.000 1.219 42 I HN 0.367 nan 8.210 nan 0.000 0.451 43 K N 1.022 121.379 120.400 -0.071 0.000 2.362 43 K HA -0.130 4.190 4.320 0.000 0.000 0.200 43 K C 1.738 178.315 176.600 -0.038 0.000 1.046 43 K CA 1.642 57.902 56.287 -0.044 0.000 0.952 43 K CB -1.296 31.180 32.500 -0.040 0.000 0.753 43 K HN 0.402 nan 8.250 nan 0.000 0.466 44 N N 0.187 118.859 118.700 -0.047 0.000 2.092 44 N HA 0.028 4.769 4.740 0.000 0.000 0.189 44 N C 1.915 177.403 175.510 -0.036 0.000 1.040 44 N CA 1.474 54.501 53.050 -0.039 0.000 0.845 44 N CB -0.160 38.302 38.487 -0.042 0.000 1.017 44 N HN 0.424 nan 8.380 nan 0.000 0.426 45 A N 0.343 123.133 122.820 -0.050 0.000 2.264 45 A HA 0.055 4.375 4.320 0.000 0.000 0.207 45 A C 0.007 177.573 177.584 -0.030 0.000 1.196 45 A CA 0.290 52.300 52.037 -0.045 0.000 0.778 45 A CB -0.449 18.511 19.000 -0.068 0.000 0.779 45 A HN 0.296 nan 8.150 nan 0.000 0.483 46 M N -2.985 116.600 119.600 -0.025 0.000 2.852 46 M HA -0.223 4.257 4.480 0.000 0.000 0.176 46 M C 0.214 176.520 176.300 0.010 0.000 1.160 46 M CA 1.209 56.506 55.300 -0.005 0.000 0.702 46 M CB -2.611 29.992 32.600 0.006 0.000 1.193 46 M HN 0.916 nan 8.290 nan 0.000 0.775 47 L N 0.757 121.978 121.223 -0.004 0.000 3.393 47 L HA 0.405 4.746 4.340 0.000 0.000 0.319 47 L C 0.713 177.638 176.870 0.091 0.000 1.309 47 L CA 0.448 55.308 54.840 0.033 0.000 0.962 47 L CB 0.024 42.032 42.059 -0.085 0.000 1.391 47 L HN 0.507 nan 8.230 nan 0.000 0.607 48 D N -1.703 118.727 120.400 0.050 0.000 2.690 48 D HA 0.278 4.918 4.640 0.000 0.000 0.236 48 D C 0.586 176.910 176.300 0.041 0.000 1.218 48 D CA 0.171 54.194 54.000 0.039 0.000 0.829 48 D CB -0.324 40.478 40.800 0.003 0.000 1.009 48 D HN 0.598 nan 8.370 nan 0.000 0.482 49 I N -2.871 117.736 120.570 0.061 0.000 3.941 49 I HA 0.395 4.565 4.170 0.000 0.000 0.335 49 I C 1.310 177.419 176.117 -0.013 0.000 1.402 49 I CA -0.650 60.666 61.300 0.025 0.000 1.112 49 I CB -0.163 37.860 38.000 0.038 0.000 1.043 49 I HN 0.073 nan 8.210 nan 0.000 0.395 50 G N 2.652 111.434 108.800 -0.030 0.000 2.352 50 G HA2 -0.273 3.688 3.960 0.000 0.000 0.283 50 G HA3 -0.273 3.688 3.960 0.000 0.000 0.283 50 G C 0.018 174.864 174.900 -0.090 0.000 0.946 50 G CA -0.003 45.066 45.100 -0.051 0.000 1.317 50 G HN 0.492 nan 8.290 nan 0.000 0.478 51 L N 0.177 121.286 121.223 -0.190 0.000 2.485 51 L HA 0.344 4.684 4.340 0.000 0.000 0.275 51 L C 1.568 178.350 176.870 -0.147 0.000 1.207 51 L CA 0.548 55.259 54.840 -0.215 0.000 0.855 51 L CB 0.758 42.564 42.059 -0.421 0.000 1.114 51 L HN 0.536 nan 8.230 nan 0.000 0.485 52 A N 5.062 127.815 122.820 -0.113 0.000 1.941 52 A HA 0.169 4.490 4.320 0.000 0.000 0.214 52 A C 1.157 178.684 177.584 -0.095 0.000 1.368 52 A CA -0.019 51.968 52.037 -0.084 0.000 0.651 52 A CB -0.113 18.855 19.000 -0.053 0.000 1.064 52 A HN 0.667 nan 8.150 nan 0.000 0.492 53 M N 0.242 119.795 119.600 -0.078 0.000 1.722 53 M HA 0.137 4.617 4.480 0.000 0.000 0.130 53 M C -2.079 174.155 176.300 -0.111 0.000 1.163 53 M CA -1.410 53.846 55.300 -0.073 0.000 0.587 53 M CB -1.860 30.715 32.600 -0.042 0.000 0.913 53 M HN 0.057 nan 8.290 nan 0.000 0.257 54 P HA 0.363 nan 4.420 nan 0.000 0.277 54 P C -1.047 176.182 177.300 -0.118 0.000 1.271 54 P CA -0.548 62.475 63.100 -0.130 0.000 0.795 54 P CB 0.573 32.220 31.700 -0.089 0.000 1.101 55 V N -3.141 116.684 119.914 -0.149 0.000 2.760 55 V HA 0.712 4.832 4.120 0.000 0.000 0.309 55 V C -0.830 175.248 176.094 -0.026 0.000 1.077 55 V CA -0.938 61.313 62.300 -0.082 0.000 0.910 55 V CB 1.967 33.726 31.823 -0.107 0.000 1.008 55 V HN 0.436 nan 8.190 nan 0.000 0.424 56 K N 5.457 125.894 120.400 0.062 0.000 2.164 56 K HA 0.811 5.131 4.320 0.000 0.000 0.258 56 K C -1.167 175.538 176.600 0.175 0.000 0.951 56 K CA -0.529 55.822 56.287 0.106 0.000 0.844 56 K CB 1.461 34.019 32.500 0.096 0.000 1.099 56 K HN 0.889 nan 8.250 nan 0.000 0.435 57 I N 3.025 123.731 120.570 0.226 0.000 2.686 57 I HA 0.527 4.697 4.170 0.000 0.000 0.295 57 I C -0.560 175.730 176.117 0.289 0.000 1.114 57 I CA -0.898 60.581 61.300 0.299 0.000 1.038 57 I CB 2.305 40.550 38.000 0.408 0.000 1.238 57 I HN 0.840 nan 8.210 nan 0.000 0.420 58 R N 7.426 128.080 120.500 0.256 0.000 2.502 58 R HA 0.613 4.954 4.340 0.000 0.000 0.300 58 R C -1.963 174.467 176.300 0.217 0.000 0.984 58 R CA -0.544 55.687 56.100 0.218 0.000 0.882 58 R CB 1.497 31.891 30.300 0.156 0.000 1.180 58 R HN 0.549 nan 8.270 nan 0.000 0.444 59 I N 3.824 124.524 120.570 0.216 0.000 2.330 59 I HA 0.262 4.432 4.170 0.000 0.000 0.286 59 I C -0.019 176.193 176.117 0.158 0.000 1.025 59 I CA -0.669 60.739 61.300 0.181 0.000 1.197 59 I CB 1.642 39.738 38.000 0.161 0.000 1.358 59 I HN 0.492 nan 8.210 nan 0.000 0.467 60 E N 5.427 125.733 120.200 0.177 0.000 2.152 60 E HA 0.213 4.563 4.350 0.000 0.000 0.285 60 E C -0.912 175.882 176.600 0.323 0.000 1.043 60 E CA -0.369 56.172 56.400 0.235 0.000 0.839 60 E CB 1.317 31.205 29.700 0.313 0.000 1.069 60 E HN 0.593 nan 8.360 nan 0.000 0.399 61 C N 4.502 123.975 119.300 0.289 0.000 2.125 61 C HA 0.181 4.641 4.460 0.000 0.000 0.355 61 C C -0.115 175.130 174.990 0.425 0.000 1.047 61 C CA -1.040 58.195 59.018 0.361 0.000 1.501 61 C CB -1.659 26.236 27.740 0.259 0.000 1.783 61 C HN 0.578 nan 8.230 nan 0.000 0.455 62 H N 3.439 122.645 119.070 0.226 0.000 3.232 62 H HA 0.189 4.745 4.556 0.000 0.000 0.254 62 H C 0.617 175.997 175.328 0.087 0.000 1.213 62 H CA -0.290 55.840 56.048 0.137 0.000 1.503 62 H CB -0.029 29.791 29.762 0.097 0.000 1.563 62 H HN 0.463 nan 8.280 nan 0.000 0.490 63 M N 5.043 124.690 119.600 0.078 0.000 2.252 63 M HA 0.020 4.500 4.480 0.000 0.000 0.333 63 M C -1.311 174.739 176.300 -0.416 0.000 1.111 63 M CA -2.060 53.101 55.300 -0.231 0.000 1.140 63 M CB 0.339 32.886 32.600 -0.089 0.000 1.538 63 M HN 0.351 nan 8.290 nan 0.000 0.448 64 P HA 0.020 nan 4.420 nan 0.000 0.234 64 P C -0.570 176.534 177.300 -0.327 0.000 1.175 64 P CA 1.026 63.784 63.100 -0.570 0.000 0.801 64 P CB 0.459 31.639 31.700 -0.868 0.000 0.891 65 D N -2.201 118.027 120.400 -0.288 0.000 2.838 65 D HA 0.170 4.810 4.640 0.000 0.000 0.334 65 D C 0.341 176.573 176.300 -0.113 0.000 1.315 65 D CA -0.697 53.206 54.000 -0.162 0.000 0.917 65 D CB 0.195 40.914 40.800 -0.135 0.000 1.435 65 D HN -0.295 nan 8.370 nan 0.000 0.517 66 R N -1.076 119.382 120.500 -0.070 0.000 2.466 66 R HA 0.385 4.725 4.340 0.000 0.000 0.279 66 R C 0.618 176.903 176.300 -0.025 0.000 0.976 66 R CA -0.199 55.876 56.100 -0.042 0.000 1.081 66 R CB -0.303 29.977 30.300 -0.033 0.000 1.215 66 R HN 0.499 nan 8.270 nan 0.000 0.546 67 R N 1.504 121.988 120.500 -0.027 0.000 2.490 67 R HA 0.430 4.770 4.340 0.000 0.000 0.278 67 R C 0.372 176.681 176.300 0.015 0.000 1.069 67 R CA 0.048 56.144 56.100 -0.006 0.000 1.080 67 R CB -0.488 29.809 30.300 -0.005 0.000 1.030 67 R HN 0.416 nan 8.270 nan 0.000 0.491 68 R N 0.163 120.675 120.500 0.020 0.000 2.488 68 R HA 0.500 4.840 4.340 0.000 0.000 0.317 68 R C 0.586 176.916 176.300 0.050 0.000 0.941 68 R CA 0.765 56.884 56.100 0.031 0.000 1.076 68 R CB -1.124 29.191 30.300 0.025 0.000 0.917 68 R HN 1.829 nan 8.270 nan 0.000 0.407 69 R N 2.493 123.034 120.500 0.067 0.000 2.564 69 R HA 0.457 4.797 4.340 0.000 0.000 0.284 69 R C -0.635 175.713 176.300 0.081 0.000 1.031 69 R CA -0.320 55.837 56.100 0.095 0.000 0.904 69 R CB 0.518 30.919 30.300 0.167 0.000 1.199 69 R HN 0.969 nan 8.270 nan 0.000 0.443 70 N N 2.146 120.881 118.700 0.058 0.000 2.470 70 N HA 0.182 4.922 4.740 0.000 0.000 0.268 70 N C 0.907 176.431 175.510 0.024 0.000 1.136 70 N CA -0.411 52.660 53.050 0.035 0.000 0.961 70 N CB 1.337 39.835 38.487 0.019 0.000 1.067 70 N HN 0.579 nan 8.380 nan 0.000 0.468 71 L N 1.797 123.034 121.223 0.025 0.000 2.056 71 L HA -0.185 4.155 4.340 0.000 0.000 0.207 71 L C 1.680 178.531 176.870 -0.032 0.000 1.078 71 L CA 1.287 56.135 54.840 0.013 0.000 0.749 71 L CB -0.691 41.388 42.059 0.033 0.000 0.901 71 L HN 0.637 nan 8.230 nan 0.000 0.433 72 D N -0.145 120.241 120.400 -0.023 0.000 2.149 72 D HA -0.266 4.374 4.640 0.000 0.000 0.194 72 D C 1.667 177.899 176.300 -0.114 0.000 1.001 72 D CA 1.602 55.571 54.000 -0.052 0.000 0.849 72 D CB -0.517 40.268 40.800 -0.024 0.000 0.939 72 D HN 0.263 nan 8.370 nan 0.000 0.449 73 N N 0.338 118.981 118.700 -0.095 0.000 2.149 73 N HA -0.101 4.639 4.740 0.000 0.000 0.188 73 N C 1.987 177.363 175.510 -0.224 0.000 1.019 73 N CA 0.899 53.873 53.050 -0.126 0.000 0.857 73 N CB -0.214 38.224 38.487 -0.082 0.000 0.997 73 N HN 0.378 nan 8.380 nan 0.000 0.426 74 L N 1.070 122.146 121.223 -0.245 0.000 2.023 74 L HA -0.114 4.226 4.340 0.000 0.000 0.205 74 L C 2.692 179.389 176.870 -0.289 0.000 1.073 74 L CA 0.952 55.590 54.840 -0.338 0.000 0.745 74 L CB -0.824 41.022 42.059 -0.354 0.000 0.900 74 L HN 0.108 nan 8.230 nan 0.000 0.435 75 Q N 1.186 120.822 119.800 -0.273 0.000 2.118 75 Q HA -0.322 4.019 4.340 0.000 0.000 0.211 75 Q C 2.292 177.944 176.000 -0.580 0.000 0.998 75 Q CA 2.824 58.343 55.803 -0.474 0.000 0.872 75 Q CB -0.169 28.325 28.738 -0.406 0.000 0.925 75 Q HN 0.298 nan 8.270 nan 0.000 0.414 76 K N -0.321 119.866 120.400 -0.356 0.000 1.969 76 K HA -0.087 4.233 4.320 0.000 0.000 0.216 76 K C 2.247 178.759 176.600 -0.145 0.000 1.048 76 K CA 1.575 57.727 56.287 -0.226 0.000 0.948 76 K CB -1.164 31.256 32.500 -0.133 0.000 0.726 76 K HN 0.543 nan 8.250 nan 0.000 0.442 77 A N 0.517 123.177 122.820 -0.266 0.000 1.933 77 A HA 0.034 4.354 4.320 0.000 0.000 0.218 77 A C 2.439 179.985 177.584 -0.063 0.000 1.175 77 A CA 2.245 54.042 52.037 -0.400 0.000 0.628 77 A CB -1.216 17.240 19.000 -0.906 0.000 0.814 77 A HN 0.680 nan 8.150 nan 0.000 0.444 78 A N -0.166 122.625 122.820 -0.049 0.000 1.859 78 A HA -0.150 4.170 4.320 0.000 0.000 0.218 78 A C 1.878 179.613 177.584 0.253 0.000 1.242 78 A CA 2.002 54.095 52.037 0.092 0.000 0.661 78 A CB -1.137 17.903 19.000 0.067 0.000 0.842 78 A HN 0.454 nan 8.150 nan 0.000 0.455 79 F N 0.583 120.569 119.950 0.061 0.000 2.045 79 F HA -0.259 4.268 4.527 0.000 0.000 0.297 79 F C 2.390 178.307 175.800 0.196 0.000 1.114 79 F CA 1.383 59.515 58.000 0.220 0.000 1.207 79 F CB -1.251 37.868 39.000 0.199 0.000 0.964 79 F HN 0.517 nan 8.300 nan 0.000 0.486 80 D N 0.094 120.710 120.400 0.360 0.000 2.106 80 D HA -0.225 4.415 4.640 0.000 0.000 0.191 80 D C 2.189 178.608 176.300 0.198 0.000 0.997 80 D CA 1.742 55.917 54.000 0.292 0.000 0.834 80 D CB -0.167 40.839 40.800 0.343 0.000 0.956 80 D HN 0.226 nan 8.370 nan 0.000 0.448 81 A N 1.777 124.695 122.820 0.163 0.000 1.837 81 A HA -0.194 4.126 4.320 0.000 0.000 0.216 81 A C 2.662 180.190 177.584 -0.093 0.000 1.210 81 A CA 1.783 53.833 52.037 0.022 0.000 0.632 81 A CB -1.310 17.636 19.000 -0.089 0.000 0.843 81 A HN 0.439 nan 8.150 nan 0.000 0.448 82 L N -1.015 120.105 121.223 -0.171 0.000 2.184 82 L HA -0.387 3.953 4.340 0.000 0.000 0.236 82 L C 2.782 179.428 176.870 -0.373 0.000 1.120 82 L CA 2.596 57.226 54.840 -0.351 0.000 0.844 82 L CB -1.370 40.329 42.059 -0.599 0.000 0.932 82 L HN 0.559 nan 8.230 nan 0.000 0.450 83 T N -1.333 113.102 114.554 -0.198 0.000 2.674 83 T HA -0.200 4.150 4.350 0.000 0.000 0.265 83 T C 2.022 176.739 174.700 0.028 0.000 1.039 83 T CA 1.710 63.834 62.100 0.040 0.000 1.150 83 T CB -0.154 68.953 68.868 0.397 0.000 0.864 83 T HN 0.159 nan 8.240 nan 0.000 0.427 84 K N 1.197 121.616 120.400 0.031 0.000 2.211 84 K HA 0.259 4.579 4.320 0.000 0.000 0.203 84 K C 2.381 178.963 176.600 -0.031 0.000 1.050 84 K CA 0.653 56.948 56.287 0.013 0.000 0.945 84 K CB -0.795 31.718 32.500 0.021 0.000 0.732 84 K HN 0.501 nan 8.250 nan 0.000 0.451 85 A N 0.110 122.886 122.820 -0.074 0.000 2.263 85 A HA 0.321 4.641 4.320 0.000 0.000 0.205 85 A C 1.616 179.163 177.584 -0.061 0.000 1.226 85 A CA 0.741 52.723 52.037 -0.092 0.000 0.810 85 A CB -1.279 17.632 19.000 -0.147 0.000 0.784 85 A HN 0.657 nan 8.150 nan 0.000 0.486 86 G N -1.307 107.467 108.800 -0.044 0.000 2.296 86 G HA2 -0.396 3.564 3.960 0.000 0.000 0.282 86 G HA3 -0.396 3.564 3.960 0.000 0.000 0.282 86 G C 0.510 175.406 174.900 -0.005 0.000 1.014 86 G CA 0.809 45.899 45.100 -0.018 0.000 0.812 86 G HN 0.888 nan 8.290 nan 0.000 0.508 87 F N 0.567 120.365 119.950 -0.254 0.000 2.025 87 F HA 0.367 4.894 4.527 0.000 0.000 0.291 87 F C 1.535 177.231 175.800 -0.175 0.000 1.150 87 F CA 0.874 58.701 58.000 -0.289 0.000 1.166 87 F CB -0.723 37.986 39.000 -0.485 0.000 0.995 87 F HN 0.380 nan 8.300 nan 0.000 0.474 88 W N 1.263 122.079 121.300 -0.807 0.000 2.332 88 W HA 0.506 5.166 4.660 0.000 0.000 0.351 88 W C 0.694 177.028 176.519 -0.309 0.000 1.195 88 W CA -1.563 55.377 57.345 -0.675 0.000 1.334 88 W CB -0.522 28.502 29.460 -0.727 0.000 1.206 88 W HN 0.191 nan 8.180 nan 0.000 0.637 89 L N 0.430 121.740 121.223 0.146 0.000 1.982 89 L HA -0.026 4.314 4.340 0.000 0.000 0.206 89 L C 0.659 177.605 176.870 0.128 0.000 1.078 89 L CA 1.569 56.460 54.840 0.085 0.000 0.749 89 L CB -0.488 41.562 42.059 -0.015 0.000 0.894 89 L HN 0.484 nan 8.230 nan 0.000 0.436 90 D N -0.967 119.404 120.400 -0.049 0.000 2.646 90 D HA 0.068 4.708 4.640 0.000 0.000 0.245 90 D C -0.094 175.869 176.300 -0.563 0.000 1.099 90 D CA -0.565 53.352 54.000 -0.139 0.000 0.849 90 D CB 1.617 42.345 40.800 -0.120 0.000 1.448 90 D HN 0.123 nan 8.370 nan 0.000 0.489 91 D N 2.617 122.691 120.400 -0.544 0.000 2.263 91 D HA -0.120 4.520 4.640 0.000 0.000 0.208 91 D C 1.645 177.514 176.300 -0.718 0.000 0.971 91 D CA 0.888 54.257 54.000 -1.051 0.000 0.867 91 D CB -0.581 39.992 40.800 -0.378 0.000 0.929 91 D HN 0.341 nan 8.370 nan 0.000 0.492 92 A N 0.459 123.044 122.820 -0.392 0.000 2.148 92 A HA -0.292 4.028 4.320 0.000 0.000 0.222 92 A C 2.116 179.507 177.584 -0.321 0.000 1.161 92 A CA 1.493 53.370 52.037 -0.267 0.000 0.662 92 A CB -0.822 18.079 19.000 -0.164 0.000 0.799 92 A HN 0.338 nan 8.150 nan 0.000 0.466 93 Q N -0.456 119.051 119.800 -0.488 0.000 2.291 93 Q HA -0.020 4.320 4.340 0.000 0.000 0.205 93 Q C 0.118 175.861 176.000 -0.428 0.000 0.970 93 Q CA 0.587 56.123 55.803 -0.446 0.000 0.876 93 Q CB -0.228 28.191 28.738 -0.532 0.000 0.935 93 Q HN 0.482 nan 8.270 nan 0.000 0.455 94 V N 2.511 122.088 119.914 -0.562 0.000 2.400 94 V HA -0.056 4.064 4.120 0.000 0.000 0.263 94 V C 1.185 177.205 176.094 -0.123 0.000 1.026 94 V CA 0.200 62.275 62.300 -0.375 0.000 1.077 94 V CB 0.385 31.917 31.823 -0.486 0.000 1.054 94 V HN 0.148 nan 8.190 nan 0.000 0.477 95 V N 0.465 120.340 119.914 -0.065 0.000 3.506 95 V HA 0.274 4.394 4.120 0.000 0.000 0.263 95 V C 0.544 176.673 176.094 0.058 0.000 1.203 95 V CA 0.576 62.874 62.300 -0.004 0.000 1.133 95 V CB -0.212 31.598 31.823 -0.021 0.000 0.802 95 V HN 0.839 nan 8.190 nan 0.000 0.459 96 D N 0.420 120.886 120.400 0.109 0.000 2.419 96 D HA 0.258 4.898 4.640 0.000 0.000 0.219 96 D C -1.510 174.930 176.300 0.233 0.000 1.349 96 D CA -0.385 53.687 54.000 0.119 0.000 0.964 96 D CB 1.472 42.312 40.800 0.067 0.000 1.463 96 D HN 0.442 nan 8.370 nan 0.000 0.573 97 Y N 1.240 121.614 120.300 0.122 0.000 2.442 97 Y HA 0.767 5.317 4.550 0.000 0.000 0.344 97 Y C -1.172 174.806 175.900 0.129 0.000 0.976 97 Y CA -1.205 57.008 58.100 0.188 0.000 1.040 97 Y CB 1.414 40.104 38.460 0.382 0.000 1.228 97 Y HN 0.183 nan 8.280 nan 0.000 0.451 98 R N 3.428 124.033 120.500 0.174 0.000 2.393 98 R HA 0.749 5.090 4.340 0.000 0.000 0.315 98 R C -2.252 174.135 176.300 0.145 0.000 0.952 98 R CA -0.624 55.517 56.100 0.068 0.000 0.842 98 R CB 1.566 31.906 30.300 0.066 0.000 1.163 98 R HN 0.732 nan 8.270 nan 0.000 0.450 99 V N 5.618 125.593 119.914 0.100 0.000 2.417 99 V HA 0.520 4.640 4.120 0.000 0.000 0.291 99 V C -0.779 175.361 176.094 0.077 0.000 1.024 99 V CA -0.716 61.654 62.300 0.118 0.000 0.861 99 V CB 1.818 33.716 31.823 0.126 0.000 0.985 99 V HN 0.557 nan 8.190 nan 0.000 0.436 100 V N 2.917 122.884 119.914 0.088 0.000 2.525 100 V HA 0.355 4.475 4.120 0.000 0.000 0.299 100 V C 0.055 176.197 176.094 0.080 0.000 1.034 100 V CA -1.121 61.222 62.300 0.070 0.000 0.863 100 V CB 1.789 33.651 31.823 0.064 0.000 0.999 100 V HN 0.684 nan 8.190 nan 0.000 0.423 101 K N 6.130 126.568 120.400 0.063 0.000 2.395 101 K HA 0.262 4.582 4.320 0.000 0.000 0.283 101 K C -0.051 176.558 176.600 0.015 0.000 1.068 101 K CA -0.052 56.272 56.287 0.061 0.000 1.039 101 K CB -0.191 32.336 32.500 0.046 0.000 0.924 101 K HN 0.606 nan 8.250 nan 0.000 0.468 102 M N 5.037 124.631 119.600 -0.010 0.000 2.573 102 M HA 0.500 4.980 4.480 0.000 0.000 0.309 102 M C -2.173 174.040 176.300 -0.144 0.000 1.202 102 M CA -3.010 52.189 55.300 -0.168 0.000 0.975 102 M CB 1.097 33.388 32.600 -0.514 0.000 1.600 102 M HN 0.340 nan 8.290 nan 0.000 0.479 103 P HA 0.279 nan 4.420 nan 0.000 0.277 103 P C -0.541 176.722 177.300 -0.061 0.000 1.240 103 P CA -0.610 62.437 63.100 -0.089 0.000 0.798 103 P CB 0.312 31.966 31.700 -0.078 0.000 0.979 104 V N 1.575 121.463 119.914 -0.044 0.000 2.953 104 V HA 0.062 4.182 4.120 0.000 0.000 0.304 104 V C 0.896 176.977 176.094 -0.021 0.000 1.138 104 V CA 1.026 63.297 62.300 -0.049 0.000 1.266 104 V CB -0.478 31.307 31.823 -0.063 0.000 0.923 104 V HN 0.650 nan 8.190 nan 0.000 0.505 105 T N 3.252 117.790 114.554 -0.027 0.000 2.894 105 T HA 0.317 4.667 4.350 0.000 0.000 0.309 105 T C -0.609 174.063 174.700 -0.047 0.000 1.208 105 T CA -0.997 61.103 62.100 0.001 0.000 1.016 105 T CB 1.303 70.225 68.868 0.089 0.000 1.192 105 T HN 0.712 nan 8.240 nan 0.000 0.491 106 K N 1.695 122.077 120.400 -0.030 0.000 2.438 106 K HA 0.168 4.488 4.320 0.000 0.000 0.270 106 K C 1.420 177.989 176.600 -0.051 0.000 1.095 106 K CA 1.227 57.490 56.287 -0.040 0.000 1.174 106 K CB -0.348 32.141 32.500 -0.017 0.000 0.830 106 K HN 0.948 nan 8.250 nan 0.000 0.487 107 G N 2.174 110.920 108.800 -0.090 0.000 2.377 107 G HA2 -0.287 3.673 3.960 0.000 0.000 0.250 107 G HA3 -0.287 3.673 3.960 0.000 0.000 0.250 107 G C 0.508 175.325 174.900 -0.138 0.000 1.039 107 G CA 0.213 45.261 45.100 -0.086 0.000 0.625 107 G HN 1.418 nan 8.290 nan 0.000 0.526 108 G N -0.942 107.779 108.800 -0.131 0.000 3.233 108 G HA2 0.309 4.269 3.960 0.000 0.000 0.686 108 G HA3 0.309 4.269 3.960 0.000 0.000 0.686 108 G C -0.608 174.421 174.900 0.215 0.000 1.153 108 G CA 0.210 45.230 45.100 -0.132 0.000 0.853 108 G HN 0.913 nan 8.290 nan 0.000 0.582 109 R N 1.056 121.698 120.500 0.236 0.000 2.460 109 R HA 0.690 5.030 4.340 0.000 0.000 0.303 109 R C 0.021 176.440 176.300 0.198 0.000 0.968 109 R CA -0.744 55.398 56.100 0.070 0.000 0.889 109 R CB 1.715 31.736 30.300 -0.464 0.000 1.123 109 R HN 0.432 nan 8.270 nan 0.000 0.455 110 L N 2.330 123.610 121.223 0.096 0.000 2.313 110 L HA 0.382 4.722 4.340 0.000 0.000 0.283 110 L C -0.271 176.593 176.870 -0.011 0.000 1.013 110 L CA -0.541 54.335 54.840 0.060 0.000 0.816 110 L CB 1.712 43.781 42.059 0.016 0.000 1.236 110 L HN 0.420 nan 8.230 nan 0.000 0.419 111 E N 4.901 125.120 120.200 0.032 0.000 2.279 111 E HA 0.409 4.759 4.350 0.000 0.000 0.252 111 E C -1.286 175.364 176.600 0.083 0.000 0.894 111 E CA -0.447 55.968 56.400 0.025 0.000 0.785 111 E CB 2.150 31.875 29.700 0.042 0.000 1.237 111 E HN 0.343 nan 8.360 nan 0.000 0.418 112 L N 2.838 124.094 121.223 0.056 0.000 2.307 112 L HA 0.516 4.857 4.340 0.000 0.000 0.284 112 L C 0.507 177.431 176.870 0.090 0.000 1.023 112 L CA -0.478 54.414 54.840 0.085 0.000 0.810 112 L CB 1.583 43.672 42.059 0.050 0.000 1.231 112 L HN 0.444 nan 8.230 nan 0.000 0.423 113 T N 0.989 115.622 114.554 0.132 0.000 2.887 113 T HA 0.876 5.226 4.350 0.000 0.000 0.288 113 T C -0.301 174.521 174.700 0.204 0.000 1.021 113 T CA -0.633 61.555 62.100 0.146 0.000 1.000 113 T CB 2.423 71.365 68.868 0.125 0.000 1.034 113 T HN 0.348 nan 8.240 nan 0.000 0.467 114 I N 0.646 121.371 120.570 0.258 0.000 3.191 114 I HA 0.716 4.886 4.170 0.000 0.000 0.313 114 I C -0.867 175.478 176.117 0.380 0.000 1.193 114 I CA -1.107 60.388 61.300 0.324 0.000 0.968 114 I CB 3.020 41.260 38.000 0.400 0.000 1.262 114 I HN 0.923 nan 8.210 nan 0.000 0.456 115 T N -0.684 114.063 114.554 0.322 0.000 3.578 115 T HA 0.559 4.909 4.350 0.000 0.000 0.343 115 T C -0.755 174.070 174.700 0.208 0.000 1.126 115 T CA -0.732 61.542 62.100 0.289 0.000 1.092 115 T CB 1.181 70.154 68.868 0.176 0.000 1.160 115 T HN 0.770 nan 8.240 nan 0.000 0.469 116 E N 4.293 124.639 120.200 0.242 0.000 2.044 116 E HA 0.481 4.832 4.350 0.000 0.000 0.282 116 E C 0.698 177.344 176.600 0.078 0.000 1.031 116 E CA -0.869 55.598 56.400 0.112 0.000 0.824 116 E CB 0.238 29.997 29.700 0.098 0.000 1.076 116 E HN 0.673 nan 8.360 nan 0.000 0.395 117 M N 3.142 122.764 119.600 0.036 0.000 3.705 117 M HA 0.190 4.670 4.480 0.000 0.000 0.191 117 M C 0.889 177.196 176.300 0.011 0.000 1.570 117 M CA -0.326 54.988 55.300 0.024 0.000 1.714 117 M CB -1.117 31.489 32.600 0.009 0.000 1.148 117 M HN 0.617 nan 8.290 nan 0.000 0.547 118 G N 0.000 108.814 108.800 0.023 0.000 5.446 118 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 118 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 118 G CA 0.000 45.109 45.100 0.015 0.000 0.502 118 G HN 0.000 nan 8.290 nan 0.000 0.925