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 1cje_1_D DATA FIRST_RESID 6 DATA SEQUENCE KITVHFINRD GETLTTKGKI GDSLLDVVVQ NNLDIDGFGA CEGTLACSTC DATA SEQUENCE HLIFEQHIFE KLEAITDEEN DMLDLAYGLT DRSRLGCQIC LTKAMDNMTV DATA SEQUENCE RVPDAVS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.602 176.600 0.003 0.000 0.988 6 K CA 0.000 56.290 56.287 0.005 0.000 0.838 6 K CB 0.000 32.504 32.500 0.007 0.000 1.064 7 I N 1.212 121.782 120.570 0.001 0.000 2.545 7 I HA 0.231 4.439 4.170 0.063 0.000 0.292 7 I C -0.425 175.678 176.117 -0.022 0.000 1.040 7 I CA -0.430 60.867 61.300 -0.005 0.000 1.068 7 I CB 1.961 39.962 38.000 0.002 0.000 1.251 7 I HN -0.000 nan 8.210 nan 0.000 0.424 8 T N 6.030 120.555 114.554 -0.049 0.000 2.767 8 T HA 0.720 5.108 4.350 0.063 0.000 0.288 8 T C -0.703 173.866 174.700 -0.219 0.000 0.963 8 T CA -0.297 61.733 62.100 -0.117 0.000 1.019 8 T CB 0.217 69.016 68.868 -0.114 0.000 0.923 8 T HN 0.293 nan 8.240 nan 0.000 0.468 9 V N 6.104 125.881 119.914 -0.229 0.000 2.769 9 V HA 0.539 4.697 4.120 0.063 0.000 0.312 9 V C -0.593 175.291 176.094 -0.351 0.000 1.061 9 V CA -1.038 61.104 62.300 -0.264 0.000 0.931 9 V CB 2.019 33.810 31.823 -0.053 0.000 1.010 9 V HN 0.849 nan 8.190 nan 0.000 0.433 10 H N 3.028 122.033 119.070 -0.107 0.000 2.547 10 H HA 0.542 5.104 4.556 0.009 0.000 0.342 10 H C -1.578 173.637 175.328 -0.190 0.000 1.048 10 H CA -0.543 55.493 56.048 -0.020 0.000 1.204 10 H CB 1.548 31.288 29.762 -0.037 0.000 1.493 10 H HN 0.467 nan 8.280 nan 0.000 0.511 11 F N 3.213 123.172 119.950 0.016 0.000 2.445 11 F HA 0.210 4.756 4.527 0.032 0.000 0.348 11 F C 0.348 176.121 175.800 -0.046 0.000 1.125 11 F CA -1.103 56.858 58.000 -0.064 0.000 0.983 11 F CB 1.101 40.020 39.000 -0.135 0.000 1.198 11 F HN 0.372 nan 8.300 nan 0.000 0.436 12 I N 4.348 124.971 120.570 0.090 0.000 2.301 12 I HA 0.410 4.618 4.170 0.063 0.000 0.292 12 I C 0.071 176.213 176.117 0.042 0.000 1.046 12 I CA -0.329 61.001 61.300 0.050 0.000 1.282 12 I CB -0.075 37.931 38.000 0.010 0.000 1.409 12 I HN 0.586 nan 8.210 nan 0.000 0.484 13 N N 6.138 124.862 118.700 0.040 0.000 2.290 13 N HA 0.175 4.953 4.740 0.063 0.000 0.269 13 N C 0.679 176.207 175.510 0.030 0.000 1.295 13 N CA -0.024 53.045 53.050 0.033 0.000 0.932 13 N CB 0.149 38.647 38.487 0.019 0.000 1.128 13 N HN 0.577 nan 8.380 nan 0.000 0.532 14 R N -1.505 119.019 120.500 0.040 0.000 2.092 14 R HA -0.035 4.343 4.340 0.063 0.000 0.231 14 R C 0.435 176.749 176.300 0.023 0.000 1.119 14 R CA 1.369 57.492 56.100 0.039 0.000 0.970 14 R CB -0.323 30.009 30.300 0.054 0.000 0.864 14 R HN 0.580 nan 8.270 nan 0.000 0.440 15 D N -0.747 119.664 120.400 0.019 0.000 2.378 15 D HA 0.024 4.702 4.640 0.063 0.000 0.227 15 D C 1.029 177.333 176.300 0.008 0.000 1.012 15 D CA 1.098 55.104 54.000 0.011 0.000 0.905 15 D CB 0.312 41.117 40.800 0.009 0.000 0.895 15 D HN 0.477 nan 8.370 nan 0.000 0.532 16 G N 1.015 109.821 108.800 0.010 0.000 2.141 16 G HA2 -0.291 3.708 3.960 0.063 0.000 0.231 16 G HA3 -0.291 3.708 3.960 0.063 0.000 0.231 16 G C 0.159 175.063 174.900 0.006 0.000 0.984 16 G CA -0.031 45.072 45.100 0.006 0.000 0.660 16 G HN 0.400 nan 8.290 nan 0.000 0.525 17 E N 1.097 121.303 120.200 0.009 0.000 2.167 17 E HA 0.474 4.862 4.350 0.063 0.000 0.284 17 E C -0.144 176.469 176.600 0.022 0.000 1.016 17 E CA -0.220 56.186 56.400 0.011 0.000 0.817 17 E CB 0.482 30.187 29.700 0.008 0.000 1.080 17 E HN 0.114 nan 8.360 nan 0.000 0.397 18 T N 5.333 119.900 114.554 0.023 0.000 2.749 18 T HA 0.301 4.689 4.350 0.063 0.000 0.295 18 T C -0.088 174.658 174.700 0.077 0.000 0.936 18 T CA -0.362 61.765 62.100 0.045 0.000 1.060 18 T CB 0.183 69.057 68.868 0.010 0.000 0.904 18 T HN 0.344 nan 8.240 nan 0.000 0.500 19 L N 3.463 124.763 121.223 0.128 0.000 2.296 19 L HA 0.422 4.800 4.340 0.063 0.000 0.286 19 L C 0.463 177.474 176.870 0.235 0.000 1.023 19 L CA -0.761 54.156 54.840 0.128 0.000 0.812 19 L CB 1.295 43.384 42.059 0.050 0.000 1.223 19 L HN 0.525 nan 8.230 nan 0.000 0.421 20 T N 1.466 116.141 114.554 0.201 0.000 2.781 20 T HA 0.337 4.725 4.350 0.063 0.000 0.305 20 T C 0.144 174.882 174.700 0.064 0.000 1.001 20 T CA -0.131 62.097 62.100 0.215 0.000 0.950 20 T CB 1.258 70.287 68.868 0.268 0.000 0.955 20 T HN 0.669 nan 8.240 nan 0.000 0.471 21 T N 2.445 117.018 114.554 0.031 0.000 2.718 21 T HA 0.732 5.120 4.350 0.063 0.000 0.267 21 T C -1.199 173.494 174.700 -0.012 0.000 0.957 21 T CA -0.713 61.387 62.100 0.001 0.000 1.025 21 T CB 1.164 70.010 68.868 -0.036 0.000 1.355 21 T HN 0.312 nan 8.240 nan 0.000 0.572 22 K N -0.685 119.711 120.400 -0.006 0.000 2.422 22 K HA 0.743 5.101 4.320 0.063 0.000 0.251 22 K C -0.856 175.751 176.600 0.013 0.000 0.933 22 K CA -0.471 55.814 56.287 -0.004 0.000 0.798 22 K CB 2.060 34.554 32.500 -0.010 0.000 1.238 22 K HN 0.821 nan 8.250 nan 0.000 0.428 23 G N 1.945 110.758 108.800 0.021 0.000 2.753 23 G HA2 0.324 4.322 3.960 0.063 0.000 0.295 23 G HA3 0.324 4.322 3.960 0.063 0.000 0.295 23 G C -1.477 173.438 174.900 0.024 0.000 1.437 23 G CA -0.681 44.439 45.100 0.033 0.000 1.094 23 G HN 0.437 nan 8.290 nan 0.000 0.540 24 K N 2.702 123.115 120.400 0.021 0.000 2.298 24 K HA 0.324 4.682 4.320 0.063 0.000 0.280 24 K C 0.539 177.153 176.600 0.023 0.000 1.032 24 K CA -0.553 55.744 56.287 0.018 0.000 0.958 24 K CB 0.595 33.103 32.500 0.014 0.000 0.978 24 K HN 0.414 nan 8.250 nan 0.000 0.472 25 I N 3.402 123.984 120.570 0.019 0.000 2.775 25 I HA -0.134 4.074 4.170 0.063 0.000 0.290 25 I C 1.441 177.571 176.117 0.021 0.000 1.203 25 I CA 1.553 62.866 61.300 0.020 0.000 1.433 25 I CB 0.329 38.338 38.000 0.015 0.000 1.354 25 I HN 1.132 nan 8.210 nan 0.000 0.579 26 G N 4.264 113.079 108.800 0.025 0.000 2.313 26 G HA2 -0.225 3.773 3.960 0.063 0.000 0.215 26 G HA3 -0.225 3.773 3.960 0.063 0.000 0.215 26 G C -0.026 174.894 174.900 0.033 0.000 1.023 26 G CA -0.290 44.825 45.100 0.024 0.000 0.626 26 G HN 0.607 nan 8.290 nan 0.000 0.503 27 D N 1.554 121.977 120.400 0.037 0.000 2.382 27 D HA 0.502 5.180 4.640 0.063 0.000 0.240 27 D C 1.038 177.378 176.300 0.066 0.000 1.146 27 D CA 0.880 54.908 54.000 0.047 0.000 0.897 27 D CB 1.153 41.980 40.800 0.044 0.000 1.197 27 D HN 0.643 nan 8.370 nan 0.000 0.432 28 S N 0.503 116.250 115.700 0.079 0.000 2.687 28 S HA 0.299 4.807 4.470 0.063 0.000 0.283 28 S C 1.186 175.874 174.600 0.146 0.000 1.170 28 S CA -0.887 57.379 58.200 0.110 0.000 1.008 28 S CB 0.803 64.068 63.200 0.109 0.000 1.026 28 S HN 0.435 nan 8.310 nan 0.000 0.541 29 L N 0.876 122.219 121.223 0.199 0.000 2.131 29 L HA -0.065 4.313 4.340 0.063 0.000 0.210 29 L C 2.475 179.488 176.870 0.239 0.000 1.092 29 L CA 0.814 55.810 54.840 0.260 0.000 0.759 29 L CB -0.605 41.633 42.059 0.298 0.000 0.903 29 L HN 0.674 nan 8.230 nan 0.000 0.435 30 L N 0.084 121.474 121.223 0.279 0.000 2.056 30 L HA -0.189 4.189 4.340 0.063 0.000 0.207 30 L C 1.957 178.916 176.870 0.147 0.000 1.078 30 L CA 2.014 57.046 54.840 0.321 0.000 0.749 30 L CB -0.798 41.442 42.059 0.301 0.000 0.901 30 L HN 0.311 nan 8.230 nan 0.000 0.433 31 D N -0.172 120.293 120.400 0.107 0.000 2.178 31 D HA -0.124 4.554 4.640 0.063 0.000 0.202 31 D C 2.345 178.653 176.300 0.014 0.000 0.974 31 D CA 1.113 55.147 54.000 0.056 0.000 0.841 31 D CB -0.020 40.812 40.800 0.053 0.000 0.953 31 D HN 0.280 nan 8.370 nan 0.000 0.478 32 V N 0.975 120.900 119.914 0.019 0.000 2.343 32 V HA -0.204 3.954 4.120 0.063 0.000 0.247 32 V C 2.693 178.677 176.094 -0.183 0.000 1.051 32 V CA 1.002 63.282 62.300 -0.033 0.000 1.036 32 V CB -0.465 31.404 31.823 0.078 0.000 0.654 32 V HN 0.050 nan 8.190 nan 0.000 0.451 33 V N 0.681 120.442 119.914 -0.254 0.000 2.261 33 V HA -0.217 3.941 4.120 0.063 0.000 0.246 33 V C 2.556 178.529 176.094 -0.200 0.000 1.047 33 V CA 2.219 64.288 62.300 -0.383 0.000 1.015 33 V CB -0.699 30.847 31.823 -0.462 0.000 0.642 33 V HN 0.540 nan 8.190 nan 0.000 0.446 34 V N -1.121 118.741 119.914 -0.087 0.000 2.237 34 V HA -0.330 3.828 4.120 0.063 0.000 0.245 34 V C 2.204 178.269 176.094 -0.048 0.000 1.046 34 V CA 2.215 64.492 62.300 -0.039 0.000 1.007 34 V CB -1.319 30.510 31.823 0.010 0.000 0.638 34 V HN 0.502 nan 8.190 nan 0.000 0.445 35 Q N 0.772 120.548 119.800 -0.040 0.000 2.234 35 Q HA -0.116 4.262 4.340 0.063 0.000 0.206 35 Q C 1.868 177.836 176.000 -0.052 0.000 0.980 35 Q CA 1.747 57.529 55.803 -0.035 0.000 0.869 35 Q CB -0.258 28.468 28.738 -0.021 0.000 0.912 35 Q HN 0.715 nan 8.270 nan 0.000 0.436 36 N N 0.123 118.771 118.700 -0.086 0.000 2.280 36 N HA -0.036 4.742 4.740 0.063 0.000 0.192 36 N C -0.097 175.349 175.510 -0.107 0.000 1.109 36 N CA 0.180 53.171 53.050 -0.098 0.000 0.855 36 N CB 0.420 38.826 38.487 -0.135 0.000 0.974 36 N HN 0.160 nan 8.380 nan 0.000 0.482 37 N N 0.670 119.308 118.700 -0.104 0.000 2.725 37 N HA -0.191 4.587 4.740 0.063 0.000 0.249 37 N C -0.951 174.487 175.510 -0.120 0.000 1.103 37 N CA 0.136 53.132 53.050 -0.091 0.000 0.707 37 N CB -1.579 36.873 38.487 -0.059 0.000 1.043 37 N HN 0.090 nan 8.380 nan 0.000 0.553 38 L N 0.860 121.967 121.223 -0.193 0.000 2.543 38 L HA -0.007 4.371 4.340 0.063 0.000 0.285 38 L C 1.121 177.890 176.870 -0.168 0.000 1.236 38 L CA 0.788 55.488 54.840 -0.234 0.000 0.871 38 L CB 0.095 41.891 42.059 -0.439 0.000 1.121 38 L HN 0.217 nan 8.230 nan 0.000 0.501 39 D N 4.129 124.454 120.400 -0.126 0.000 2.600 39 D HA 0.207 4.885 4.640 0.063 0.000 0.226 39 D C -0.642 175.616 176.300 -0.070 0.000 1.119 39 D CA 0.281 54.235 54.000 -0.076 0.000 1.051 39 D CB -0.499 40.272 40.800 -0.049 0.000 1.106 39 D HN 0.288 nan 8.370 nan 0.000 0.491 40 I N 1.705 122.230 120.570 -0.075 0.000 2.468 40 I HA 0.238 4.446 4.170 0.063 0.000 0.285 40 I C -0.594 175.543 176.117 0.034 0.000 1.039 40 I CA -1.078 60.200 61.300 -0.037 0.000 1.074 40 I CB 1.948 39.866 38.000 -0.137 0.000 1.228 40 I HN -0.032 nan 8.210 nan 0.000 0.436 41 D N 5.239 125.677 120.400 0.064 0.000 2.295 41 D HA 0.441 5.119 4.640 0.063 0.000 0.248 41 D C 0.954 177.326 176.300 0.120 0.000 1.154 41 D CA 0.354 54.400 54.000 0.077 0.000 0.857 41 D CB 1.309 42.142 40.800 0.056 0.000 1.117 41 D HN 0.867 nan 8.370 nan 0.000 0.468 42 G N 2.108 110.977 108.800 0.114 0.000 2.176 42 G HA2 -0.296 3.702 3.960 0.063 0.000 0.252 42 G HA3 -0.296 3.702 3.960 0.063 0.000 0.252 42 G C -0.094 174.891 174.900 0.141 0.000 1.024 42 G CA -0.492 44.674 45.100 0.110 0.000 0.755 42 G HN 0.462 nan 8.290 nan 0.000 0.507 43 F N 1.310 121.275 119.950 0.026 0.000 2.421 43 F HA 0.502 5.079 4.527 0.082 0.000 0.358 43 F C 1.020 176.835 175.800 0.025 0.000 1.115 43 F CA 0.309 58.326 58.000 0.028 0.000 1.160 43 F CB 0.966 39.978 39.000 0.019 0.000 1.123 43 F HN 1.108 nan 8.300 nan 0.000 0.508 44 G N 4.769 113.406 108.800 -0.273 0.000 2.545 44 G HA2 -0.075 3.923 3.960 0.063 0.000 0.279 44 G HA3 -0.075 3.923 3.960 0.063 0.000 0.279 44 G C 0.600 175.485 174.900 -0.025 0.000 1.131 44 G CA 0.029 45.051 45.100 -0.130 0.000 1.100 44 G HN 1.277 nan 8.290 nan 0.000 0.525 45 A N 0.157 122.949 122.820 -0.047 0.000 1.845 45 A HA -0.014 4.344 4.320 0.063 0.000 0.215 45 A C 2.797 180.377 177.584 -0.007 0.000 1.195 45 A CA 2.601 54.631 52.037 -0.013 0.000 0.616 45 A CB -0.992 17.999 19.000 -0.015 0.000 0.832 45 A HN 2.170 nan 8.150 nan 0.000 0.443 46 C N -0.660 118.629 119.300 -0.019 0.000 2.526 46 C HA 0.342 4.840 4.460 0.063 0.000 0.286 46 C C 0.850 175.840 174.990 0.000 0.000 1.416 46 C CA 0.384 59.397 59.018 -0.010 0.000 1.671 46 C CB -2.298 25.432 27.740 -0.017 0.000 1.650 46 C HN 0.676 nan 8.230 nan 0.000 0.590 47 E N -0.291 119.915 120.200 0.009 0.000 3.065 47 E HA -0.169 4.219 4.350 0.063 0.000 0.277 47 E C 0.818 177.434 176.600 0.027 0.000 1.008 47 E CA 0.948 57.362 56.400 0.025 0.000 0.864 47 E CB -1.865 27.848 29.700 0.022 0.000 1.439 47 E HN 1.600 nan 8.360 nan 0.000 0.445 48 G N -0.329 108.481 108.800 0.016 0.000 2.871 48 G HA2 -0.153 3.845 3.960 0.063 0.000 0.262 48 G HA3 -0.153 3.845 3.960 0.063 0.000 0.262 48 G C 0.085 174.992 174.900 0.012 0.000 1.126 48 G CA 0.038 45.150 45.100 0.021 0.000 1.130 48 G HN 0.217 nan 8.290 nan 0.000 0.549 49 T N 0.660 115.214 114.554 0.001 0.000 3.769 49 T HA 0.268 4.656 4.350 0.063 0.000 0.317 49 T C 0.735 175.431 174.700 -0.008 0.000 0.931 49 T CA -0.033 62.066 62.100 -0.001 0.000 1.005 49 T CB 0.127 68.995 68.868 -0.000 0.000 1.202 49 T HN 1.317 nan 8.240 nan 0.000 0.501 50 L N 1.017 122.233 121.223 -0.012 0.000 3.965 50 L HA -0.260 4.118 4.340 0.063 0.000 0.476 50 L C 1.377 178.233 176.870 -0.023 0.000 1.201 50 L CA 0.998 55.825 54.840 -0.021 0.000 0.710 50 L CB -1.589 40.461 42.059 -0.016 0.000 1.509 50 L HN 0.550 nan 8.230 nan 0.000 0.815 51 A N -1.935 120.870 122.820 -0.025 0.000 2.127 51 A HA 0.350 4.708 4.320 0.063 0.000 0.204 51 A C 1.252 178.819 177.584 -0.029 0.000 1.243 51 A CA 0.632 52.656 52.037 -0.022 0.000 0.887 51 A CB 0.168 19.159 19.000 -0.015 0.000 0.933 51 A HN 0.711 nan 8.150 nan 0.000 0.479 52 C N -2.501 116.775 119.300 -0.041 0.000 3.462 52 C HA 0.858 5.357 4.460 0.063 0.000 0.298 52 C C 1.120 176.065 174.990 -0.076 0.000 3.205 52 C CA 0.423 59.410 59.018 -0.051 0.000 1.845 52 C CB 1.003 28.711 27.740 -0.053 0.000 3.397 52 C HN 0.770 nan 8.230 nan 0.000 0.473 53 S N -1.651 113.988 115.700 -0.101 0.000 2.933 53 S HA 0.071 4.579 4.470 0.063 0.000 0.236 53 S C 0.591 175.086 174.600 -0.174 0.000 0.836 53 S CA 0.697 58.814 58.200 -0.138 0.000 1.298 53 S CB -1.203 61.910 63.200 -0.145 0.000 1.243 53 S HN 1.266 nan 8.310 nan 0.000 0.607 54 T N -0.680 113.756 114.554 -0.196 0.000 3.085 54 T HA -0.026 4.362 4.350 0.063 0.000 0.263 54 T C 1.754 176.086 174.700 -0.614 0.000 1.127 54 T CA 0.872 62.816 62.100 -0.261 0.000 1.103 54 T CB -1.137 67.625 68.868 -0.176 0.000 0.921 54 T HN 0.889 nan 8.240 nan 0.000 0.510 55 C N 0.515 119.411 119.300 -0.672 0.000 2.673 55 C HA 0.357 4.855 4.460 0.063 0.000 0.274 55 C C 1.199 175.975 174.990 -0.356 0.000 1.276 55 C CA -1.572 56.737 59.018 -1.181 0.000 1.701 55 C CB -2.695 24.729 27.740 -0.527 0.000 1.836 55 C HN 0.679 nan 8.230 nan 0.000 0.596 56 H N 1.162 120.066 119.070 -0.276 0.000 3.140 56 H HA 0.321 4.917 4.556 0.065 0.000 0.316 56 H C -0.699 174.691 175.328 0.102 0.000 0.986 56 H CA 0.384 56.393 56.048 -0.065 0.000 1.397 56 H CB 0.240 29.903 29.762 -0.165 0.000 1.377 56 H HN 0.531 nan 8.280 nan 0.000 0.585 57 L N 6.186 127.641 121.223 0.387 0.000 2.434 57 L HA 0.353 4.731 4.340 0.063 0.000 0.260 57 L C -0.739 176.188 176.870 0.096 0.000 0.983 57 L CA -0.858 54.042 54.840 0.101 0.000 0.820 57 L CB 2.319 44.361 42.059 -0.028 0.000 1.361 57 L HN 0.604 nan 8.230 nan 0.000 0.410 58 I N 1.970 122.467 120.570 -0.122 0.000 2.321 58 I HA 0.358 4.566 4.170 0.063 0.000 0.291 58 I C -0.701 175.345 176.117 -0.119 0.000 0.998 58 I CA -0.251 61.042 61.300 -0.012 0.000 1.227 58 I CB 0.908 38.870 38.000 -0.064 0.000 1.368 58 I HN 0.255 nan 8.210 nan 0.000 0.466 59 F N 3.538 123.468 119.950 -0.033 0.000 2.461 59 F HA 0.425 4.996 4.527 0.072 0.000 0.332 59 F C 0.784 176.575 175.800 -0.015 0.000 1.073 59 F CA -0.962 57.033 58.000 -0.008 0.000 1.017 59 F CB 0.567 39.617 39.000 0.083 0.000 1.301 59 F HN 0.367 nan 8.300 nan 0.000 0.492 60 E N 0.487 120.812 120.200 0.208 0.000 2.301 60 E HA 0.074 4.462 4.350 0.063 0.000 0.275 60 E C 0.563 177.278 176.600 0.191 0.000 1.030 60 E CA -0.531 55.971 56.400 0.171 0.000 0.852 60 E CB 0.945 30.777 29.700 0.220 0.000 1.060 60 E HN 0.454 nan 8.360 nan 0.000 0.401 61 Q N 1.884 121.810 119.800 0.209 0.000 2.062 61 Q HA -0.245 4.133 4.340 0.063 0.000 0.209 61 Q C 2.044 178.178 176.000 0.223 0.000 0.996 61 Q CA 1.886 57.825 55.803 0.227 0.000 0.859 61 Q CB -0.467 28.378 28.738 0.178 0.000 0.920 61 Q HN 0.715 nan 8.270 nan 0.000 0.415 62 H N -0.811 118.326 119.070 0.112 0.000 2.456 62 H HA -0.066 4.526 4.556 0.060 0.000 0.296 62 H C 1.843 177.221 175.328 0.084 0.000 1.079 62 H CA 1.061 57.158 56.048 0.081 0.000 1.322 62 H CB -0.182 29.614 29.762 0.057 0.000 1.388 62 H HN 0.169 nan 8.280 nan 0.000 0.538 63 I N 0.246 120.497 120.570 -0.530 0.000 2.339 63 I HA -0.139 4.069 4.170 0.063 0.000 0.245 63 I C 2.488 178.557 176.117 -0.080 0.000 1.096 63 I CA 0.383 61.481 61.300 -0.337 0.000 1.408 63 I CB -1.225 36.621 38.000 -0.257 0.000 1.092 63 I HN 0.107 nan 8.210 nan 0.000 0.423 64 F N 3.035 122.911 119.950 -0.123 0.000 2.025 64 F HA -0.306 4.258 4.527 0.061 0.000 0.297 64 F C 2.634 178.346 175.800 -0.146 0.000 1.132 64 F CA 2.468 60.369 58.000 -0.164 0.000 1.191 64 F CB -0.611 38.350 39.000 -0.064 0.000 0.963 64 F HN 0.301 nan 8.300 nan 0.000 0.481 65 E N 0.345 120.434 120.200 -0.186 0.000 2.097 65 E HA -0.297 4.091 4.350 0.063 0.000 0.196 65 E C 1.969 178.415 176.600 -0.257 0.000 1.000 65 E CA 1.936 58.174 56.400 -0.271 0.000 0.804 65 E CB -0.840 28.840 29.700 -0.035 0.000 0.740 65 E HN 0.503 nan 8.360 nan 0.000 0.454 66 K N 0.442 120.741 120.400 -0.169 0.000 2.432 66 K HA 0.130 4.488 4.320 0.063 0.000 0.196 66 K C 0.932 177.429 176.600 -0.172 0.000 1.038 66 K CA -0.007 56.200 56.287 -0.134 0.000 0.986 66 K CB -0.011 32.445 32.500 -0.074 0.000 0.782 66 K HN 0.151 nan 8.250 nan 0.000 0.485 67 L N 1.788 122.858 121.223 -0.256 0.000 2.476 67 L HA -0.025 4.353 4.340 0.063 0.000 0.264 67 L C 1.126 177.851 176.870 -0.242 0.000 1.224 67 L CA -0.199 54.485 54.840 -0.259 0.000 0.821 67 L CB 0.271 42.103 42.059 -0.378 0.000 1.101 67 L HN 0.150 nan 8.230 nan 0.000 0.488 68 E N 0.574 120.665 120.200 -0.181 0.000 2.455 68 E HA 0.098 4.486 4.350 0.063 0.000 0.259 68 E C -0.166 176.332 176.600 -0.170 0.000 1.245 68 E CA -0.052 56.263 56.400 -0.143 0.000 1.013 68 E CB 0.353 29.995 29.700 -0.096 0.000 0.978 68 E HN 0.591 nan 8.360 nan 0.000 0.479 69 A N 1.312 124.057 122.820 -0.125 0.000 2.388 69 A HA 0.257 4.615 4.320 0.063 0.000 0.257 69 A C 0.357 177.881 177.584 -0.100 0.000 1.095 69 A CA -0.303 51.663 52.037 -0.118 0.000 0.791 69 A CB 0.083 19.032 19.000 -0.084 0.000 1.029 69 A HN 0.592 nan 8.150 nan 0.000 0.489 70 I N 2.274 122.787 120.570 -0.096 0.000 2.575 70 I HA 0.307 4.515 4.170 0.063 0.000 0.285 70 I C 1.013 177.103 176.117 -0.045 0.000 1.085 70 I CA 0.095 61.357 61.300 -0.064 0.000 1.403 70 I CB 1.132 39.105 38.000 -0.044 0.000 1.409 70 I HN 0.897 nan 8.210 nan 0.000 0.557 71 T N 1.983 116.516 114.554 -0.034 0.000 2.892 71 T HA 0.268 4.656 4.350 0.063 0.000 0.280 71 T C 0.841 175.527 174.700 -0.023 0.000 1.004 71 T CA -0.042 62.042 62.100 -0.027 0.000 0.950 71 T CB 1.032 69.886 68.868 -0.023 0.000 1.309 71 T HN 0.678 nan 8.240 nan 0.000 0.592 72 D N 0.187 120.575 120.400 -0.019 0.000 2.077 72 D HA -0.152 4.526 4.640 0.063 0.000 0.197 72 D C 1.734 178.023 176.300 -0.019 0.000 0.983 72 D CA 1.166 55.156 54.000 -0.018 0.000 0.841 72 D CB -0.802 39.989 40.800 -0.015 0.000 0.992 72 D HN 0.606 nan 8.370 nan 0.000 0.450 73 E N 0.723 120.912 120.200 -0.018 0.000 2.070 73 E HA -0.254 4.134 4.350 0.063 0.000 0.197 73 E C 2.082 178.667 176.600 -0.025 0.000 1.004 73 E CA 1.194 57.582 56.400 -0.020 0.000 0.805 73 E CB -0.352 29.338 29.700 -0.017 0.000 0.744 73 E HN 0.597 nan 8.360 nan 0.000 0.451 74 E N 0.791 120.977 120.200 -0.023 0.000 2.065 74 E HA -0.242 4.146 4.350 0.063 0.000 0.201 74 E C 2.046 178.625 176.600 -0.034 0.000 1.016 74 E CA 1.501 57.885 56.400 -0.025 0.000 0.818 74 E CB -0.171 29.517 29.700 -0.019 0.000 0.749 74 E HN 0.255 nan 8.360 nan 0.000 0.453 75 N N -0.358 118.325 118.700 -0.028 0.000 2.106 75 N HA -0.182 4.596 4.740 0.063 0.000 0.188 75 N C 1.289 176.777 175.510 -0.037 0.000 1.029 75 N CA 1.159 54.191 53.050 -0.030 0.000 0.848 75 N CB 0.003 38.479 38.487 -0.019 0.000 1.007 75 N HN 0.083 nan 8.380 nan 0.000 0.423 76 D N 0.932 121.313 120.400 -0.031 0.000 2.633 76 D HA -0.265 4.413 4.640 0.063 0.000 0.206 76 D C 1.791 178.067 176.300 -0.039 0.000 1.055 76 D CA 1.852 55.834 54.000 -0.030 0.000 0.903 76 D CB -0.509 40.276 40.800 -0.026 0.000 1.115 76 D HN 0.391 nan 8.370 nan 0.000 0.479 77 M N -0.710 118.861 119.600 -0.048 0.000 2.394 77 M HA -0.017 4.501 4.480 0.063 0.000 0.264 77 M C 1.971 178.214 176.300 -0.094 0.000 1.073 77 M CA 0.177 55.441 55.300 -0.060 0.000 1.111 77 M CB 0.062 32.626 32.600 -0.059 0.000 1.401 77 M HN -0.005 nan 8.290 nan 0.000 0.448 78 L N 0.597 121.754 121.223 -0.109 0.000 2.265 78 L HA -0.170 4.208 4.340 0.063 0.000 0.215 78 L C 1.573 178.357 176.870 -0.142 0.000 1.117 78 L CA 1.770 56.506 54.840 -0.173 0.000 0.782 78 L CB -0.559 41.413 42.059 -0.145 0.000 0.914 78 L HN 0.238 nan 8.230 nan 0.000 0.441 79 D N -0.692 119.659 120.400 -0.082 0.000 2.269 79 D HA -0.083 4.595 4.640 0.063 0.000 0.208 79 D C 1.806 178.080 176.300 -0.043 0.000 0.963 79 D CA 1.092 55.060 54.000 -0.053 0.000 0.864 79 D CB 0.267 41.048 40.800 -0.032 0.000 0.936 79 D HN 0.396 nan 8.370 nan 0.000 0.505 80 L N 0.365 121.559 121.223 -0.048 0.000 2.808 80 L HA 0.275 4.653 4.340 0.063 0.000 0.246 80 L C 0.742 177.598 176.870 -0.024 0.000 1.153 80 L CA -0.331 54.496 54.840 -0.023 0.000 0.956 80 L CB 0.517 42.569 42.059 -0.012 0.000 1.270 80 L HN -0.182 nan 8.230 nan 0.000 0.528 81 A N 0.108 122.875 122.820 -0.089 0.000 2.407 81 A HA 0.258 4.616 4.320 0.063 0.000 0.248 81 A C -0.457 177.106 177.584 -0.035 0.000 1.082 81 A CA -0.201 51.752 52.037 -0.139 0.000 0.785 81 A CB -0.060 18.741 19.000 -0.332 0.000 1.020 81 A HN 0.299 nan 8.150 nan 0.000 0.489 82 Y N -0.289 120.057 120.300 0.075 0.000 2.301 82 Y HA 0.490 5.076 4.550 0.061 0.000 0.328 82 Y C 1.035 177.021 175.900 0.144 0.000 1.242 82 Y CA -1.225 56.925 58.100 0.083 0.000 1.323 82 Y CB 0.084 38.580 38.460 0.061 0.000 1.266 82 Y HN 1.603 nan 8.280 nan 0.000 0.527 83 G N 2.714 111.730 108.800 0.361 0.000 2.295 83 G HA2 -0.281 3.717 3.960 0.063 0.000 0.287 83 G HA3 -0.281 3.717 3.960 0.063 0.000 0.287 83 G C -0.263 174.779 174.900 0.236 0.000 1.055 83 G CA 0.097 45.358 45.100 0.268 0.000 0.922 83 G HN 0.875 nan 8.290 nan 0.000 0.503 84 L N -0.317 121.021 121.223 0.192 0.000 2.483 84 L HA 0.474 4.852 4.340 0.063 0.000 0.276 84 L C 1.090 178.030 176.870 0.117 0.000 1.213 84 L CA 0.842 55.778 54.840 0.159 0.000 0.843 84 L CB 1.024 43.108 42.059 0.042 0.000 1.107 84 L HN 0.331 nan 8.230 nan 0.000 0.487 85 T N -0.133 114.487 114.554 0.110 0.000 2.865 85 T HA 0.219 4.607 4.350 0.063 0.000 0.294 85 T C -0.298 174.380 174.700 -0.036 0.000 1.119 85 T CA -0.677 61.444 62.100 0.034 0.000 1.007 85 T CB 1.328 70.212 68.868 0.026 0.000 1.225 85 T HN 0.519 nan 8.240 nan 0.000 0.515 86 D N 1.507 121.854 120.400 -0.088 0.000 2.352 86 D HA 0.243 4.921 4.640 0.063 0.000 0.236 86 D C 0.935 176.971 176.300 -0.439 0.000 1.148 86 D CA 0.334 54.236 54.000 -0.162 0.000 0.844 86 D CB 0.172 40.918 40.800 -0.090 0.000 0.933 86 D HN 0.318 nan 8.370 nan 0.000 0.507 87 R N -0.898 119.309 120.500 -0.488 0.000 2.478 87 R HA 0.082 4.460 4.340 0.063 0.000 0.377 87 R C -0.075 176.023 176.300 -0.336 0.000 0.853 87 R CA -0.088 55.484 56.100 -0.880 0.000 1.113 87 R CB 0.728 30.784 30.300 -0.407 0.000 1.725 87 R HN 0.009 nan 8.270 nan 0.000 0.524 88 S N 1.370 117.020 115.700 -0.083 0.000 2.608 88 S HA 0.728 5.236 4.470 0.063 0.000 0.291 88 S C -0.107 174.635 174.600 0.236 0.000 1.146 88 S CA -0.706 57.650 58.200 0.260 0.000 1.043 88 S CB 1.821 65.317 63.200 0.494 0.000 1.037 88 S HN 0.389 nan 8.310 nan 0.000 0.520 89 R N 0.656 121.379 120.500 0.371 0.000 2.753 89 R HA 0.333 4.711 4.340 0.063 0.000 0.272 89 R C -1.630 174.833 176.300 0.271 0.000 1.034 89 R CA -1.086 55.138 56.100 0.207 0.000 0.869 89 R CB 0.223 30.599 30.300 0.127 0.000 1.264 89 R HN 0.575 nan 8.270 nan 0.000 0.481 90 L N 2.071 123.367 121.223 0.121 0.000 2.628 90 L HA 0.061 4.439 4.340 0.063 0.000 0.274 90 L C 1.659 178.661 176.870 0.220 0.000 1.209 90 L CA 0.821 55.728 54.840 0.112 0.000 0.930 90 L CB 0.355 42.430 42.059 0.028 0.000 1.183 90 L HN 1.086 nan 8.230 nan 0.000 0.492 91 G N 2.358 111.329 108.800 0.285 0.000 2.448 91 G HA2 -0.206 3.792 3.960 0.063 0.000 0.218 91 G HA3 -0.206 3.792 3.960 0.063 0.000 0.218 91 G C 1.534 176.616 174.900 0.304 0.000 1.135 91 G CA 0.687 46.030 45.100 0.405 0.000 0.784 91 G HN 0.926 nan 8.290 nan 0.000 0.543 92 C N -0.514 118.910 119.300 0.206 0.000 2.437 92 C HA 0.082 4.580 4.460 0.063 0.000 0.283 92 C C 2.463 177.523 174.990 0.117 0.000 1.424 92 C CA 0.510 59.621 59.018 0.156 0.000 1.782 92 C CB -0.628 27.167 27.740 0.092 0.000 1.833 92 C HN 0.317 nan 8.230 nan 0.000 0.532 93 Q N 1.461 121.327 119.800 0.109 0.000 2.036 93 Q HA 0.229 4.607 4.340 0.063 0.000 0.195 93 Q C 1.173 177.219 176.000 0.075 0.000 0.971 93 Q CA 0.665 56.510 55.803 0.070 0.000 0.826 93 Q CB -0.484 28.279 28.738 0.042 0.000 0.896 93 Q HN 0.584 nan 8.270 nan 0.000 0.449 94 I N 1.977 122.613 120.570 0.110 0.000 2.828 94 I HA -0.120 4.088 4.170 0.063 0.000 0.292 94 I C 0.187 176.374 176.117 0.117 0.000 1.206 94 I CA 0.063 61.426 61.300 0.105 0.000 1.420 94 I CB -0.986 37.138 38.000 0.207 0.000 1.368 94 I HN 0.101 nan 8.210 nan 0.000 0.556 95 C N 7.401 126.743 119.300 0.070 0.000 2.355 95 C HA 0.496 4.994 4.460 0.063 0.000 0.332 95 C C 0.531 175.555 174.990 0.057 0.000 1.255 95 C CA -0.841 58.216 59.018 0.065 0.000 1.792 95 C CB 1.164 28.928 27.740 0.041 0.000 2.300 95 C HN 0.497 nan 8.230 nan 0.000 0.515 96 L N 3.416 124.675 121.223 0.061 0.000 2.506 96 L HA 0.353 4.731 4.340 0.063 0.000 0.281 96 L C 1.058 177.945 176.870 0.029 0.000 1.228 96 L CA 1.247 56.115 54.840 0.047 0.000 0.850 96 L CB 0.213 42.299 42.059 0.046 0.000 1.110 96 L HN 0.948 nan 8.230 nan 0.000 0.496 97 T N -1.818 112.749 114.554 0.023 0.000 2.864 97 T HA 0.314 4.702 4.350 0.063 0.000 0.299 97 T C 0.571 175.280 174.700 0.015 0.000 1.166 97 T CA -0.909 61.199 62.100 0.015 0.000 1.007 97 T CB 1.242 70.115 68.868 0.008 0.000 1.219 97 T HN 0.562 nan 8.240 nan 0.000 0.506 98 K N 0.232 120.640 120.400 0.013 0.000 2.211 98 K HA -0.024 4.334 4.320 0.063 0.000 0.204 98 K C 1.801 178.414 176.600 0.020 0.000 1.047 98 K CA 1.348 57.644 56.287 0.015 0.000 0.935 98 K CB -0.631 31.877 32.500 0.013 0.000 0.728 98 K HN 0.711 nan 8.250 nan 0.000 0.452 99 A N 0.161 122.993 122.820 0.021 0.000 2.278 99 A HA 0.122 4.480 4.320 0.063 0.000 0.212 99 A C 1.391 178.997 177.584 0.038 0.000 1.213 99 A CA 0.120 52.176 52.037 0.031 0.000 0.840 99 A CB -0.101 18.914 19.000 0.026 0.000 0.866 99 A HN 0.306 nan 8.150 nan 0.000 0.489 100 M N -0.736 118.880 119.600 0.028 0.000 2.333 100 M HA 0.093 4.611 4.480 0.063 0.000 0.257 100 M C -0.086 176.227 176.300 0.023 0.000 1.078 100 M CA -0.189 55.126 55.300 0.025 0.000 1.005 100 M CB 0.183 32.795 32.600 0.019 0.000 1.444 100 M HN 0.340 nan 8.290 nan 0.000 0.496 101 D N 2.002 122.417 120.400 0.025 0.000 2.531 101 D HA -0.090 4.588 4.640 0.063 0.000 0.239 101 D C 0.389 176.711 176.300 0.037 0.000 1.144 101 D CA 1.274 55.283 54.000 0.015 0.000 0.869 101 D CB 0.312 41.124 40.800 0.020 0.000 1.160 101 D HN 0.197 nan 8.370 nan 0.000 0.484 102 N N 1.442 120.147 118.700 0.009 0.000 2.901 102 N HA -0.182 4.596 4.740 0.063 0.000 0.248 102 N C 0.023 175.639 175.510 0.178 0.000 1.044 102 N CA 0.948 54.059 53.050 0.103 0.000 0.847 102 N CB -1.462 37.112 38.487 0.144 0.000 1.127 102 N HN 0.666 nan 8.380 nan 0.000 0.562 103 M N -0.914 118.732 119.600 0.078 0.000 2.114 103 M HA 0.396 4.914 4.480 0.063 0.000 0.293 103 M C -0.053 176.270 176.300 0.038 0.000 1.201 103 M CA 0.423 55.768 55.300 0.076 0.000 1.107 103 M CB 0.708 33.313 32.600 0.007 0.000 1.405 103 M HN -0.034 nan 8.290 nan 0.000 0.486 104 T N 1.943 116.493 114.554 -0.007 0.000 2.949 104 T HA 0.576 4.964 4.350 0.063 0.000 0.300 104 T C -0.577 174.005 174.700 -0.196 0.000 0.988 104 T CA -0.828 61.227 62.100 -0.074 0.000 0.993 104 T CB 1.378 70.241 68.868 -0.008 0.000 0.984 104 T HN 0.685 nan 8.240 nan 0.000 0.442 105 V N 1.416 121.106 119.914 -0.373 0.000 2.769 105 V HA 0.847 5.005 4.120 0.063 0.000 0.312 105 V C -0.324 175.599 176.094 -0.285 0.000 1.058 105 V CA -1.270 60.747 62.300 -0.472 0.000 0.952 105 V CB 1.969 33.329 31.823 -0.771 0.000 1.019 105 V HN 0.882 nan 8.190 nan 0.000 0.445 106 R N 2.465 122.831 120.500 -0.222 0.000 2.575 106 R HA 0.700 5.078 4.340 0.063 0.000 0.293 106 R C -0.814 175.430 176.300 -0.094 0.000 0.983 106 R CA -0.586 55.448 56.100 -0.110 0.000 0.887 106 R CB 2.199 32.452 30.300 -0.079 0.000 1.184 106 R HN 1.186 nan 8.270 nan 0.000 0.445 107 V N 2.674 122.574 119.914 -0.024 0.000 2.715 107 V HA 0.474 4.632 4.120 0.063 0.000 0.299 107 V C -2.082 173.979 176.094 -0.054 0.000 1.054 107 V CA -1.407 60.893 62.300 0.001 0.000 1.077 107 V CB 0.511 32.401 31.823 0.112 0.000 0.972 107 V HN 0.734 nan 8.190 nan 0.000 0.484 108 P HA 0.166 nan 4.420 nan 0.000 0.269 108 P C -0.537 176.831 177.300 0.113 0.000 1.215 108 P CA -0.077 62.972 63.100 -0.084 0.000 0.780 108 P CB 0.593 32.141 31.700 -0.253 0.000 0.898 109 D N 0.381 120.846 120.400 0.108 0.000 2.360 109 D HA 0.288 4.966 4.640 0.063 0.000 0.242 109 D C 0.810 177.184 176.300 0.123 0.000 1.184 109 D CA -0.033 54.024 54.000 0.095 0.000 0.930 109 D CB 1.154 41.983 40.800 0.049 0.000 1.161 109 D HN 0.442 nan 8.370 nan 0.000 0.447 110 A N 0.479 123.293 122.820 -0.010 0.000 1.748 110 A HA 0.164 4.522 4.320 0.063 0.000 0.171 110 A C 0.340 177.806 177.584 -0.198 0.000 1.736 110 A CA -0.142 51.760 52.037 -0.224 0.000 1.179 110 A CB -0.218 18.618 19.000 -0.273 0.000 0.961 110 A HN 0.351 nan 8.150 nan 0.000 0.653 111 V N 2.819 122.659 119.914 -0.122 0.000 2.872 111 V HA 0.373 4.531 4.120 0.063 0.000 0.307 111 V C 0.942 176.999 176.094 -0.063 0.000 1.072 111 V CA 0.431 62.677 62.300 -0.090 0.000 1.148 111 V CB 0.899 32.688 31.823 -0.055 0.000 0.954 111 V HN 0.763 nan 8.190 nan 0.000 0.490 112 S N 0.000 115.667 115.700 -0.055 0.000 2.498 112 S HA 0.000 4.508 4.470 0.063 0.000 0.327 112 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 112 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 112 S HN 0.000 nan 8.310 nan 0.000 0.517