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 2djw_1_E DATA FIRST_RESID 1 DATA SEQUENCE MITAFVLIRP RGNRVQALGE AIAELPQVAE VYSVTGPYDL VALVRLKDVE DATA SEQUENCE ELDDVVTQGI LSLEGVERTE TLLAFRAYPR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 I N 3.147 123.698 120.570 -0.031 0.000 2.339 2 I HA 0.483 4.654 4.170 0.002 0.000 0.290 2 I C -0.227 175.854 176.117 -0.061 0.000 0.994 2 I CA -0.349 60.933 61.300 -0.031 0.000 1.191 2 I CB 2.107 40.099 38.000 -0.013 0.000 1.343 2 I HN 0.611 nan 8.210 nan 0.000 0.458 3 T N 5.485 119.990 114.554 -0.082 0.000 2.882 3 T HA 0.753 5.104 4.350 0.002 0.000 0.287 3 T C -0.169 174.421 174.700 -0.183 0.000 0.992 3 T CA -0.503 61.494 62.100 -0.172 0.000 1.076 3 T CB 1.471 70.214 68.868 -0.210 0.000 0.961 3 T HN 0.680 nan 8.240 nan 0.000 0.490 4 A N 2.142 124.789 122.820 -0.288 0.000 2.539 4 A HA 0.821 5.142 4.320 0.002 0.000 0.296 4 A C -1.605 175.719 177.584 -0.433 0.000 1.073 4 A CA -0.811 51.094 52.037 -0.219 0.000 0.700 4 A CB 1.125 20.079 19.000 -0.076 0.000 1.296 4 A HN 0.713 nan 8.150 nan 0.000 0.405 5 F N 1.165 121.109 119.950 -0.011 0.000 2.403 5 F HA 0.497 5.025 4.527 0.002 0.000 0.355 5 F C -0.030 175.743 175.800 -0.046 0.000 1.119 5 F CA -0.642 57.346 58.000 -0.019 0.000 1.007 5 F CB 2.108 41.095 39.000 -0.021 0.000 1.194 5 F HN 0.241 nan 8.300 nan 0.000 0.443 6 V N 5.299 125.256 119.914 0.073 0.000 2.350 6 V HA 0.332 4.453 4.120 0.002 0.000 0.276 6 V C -0.307 175.763 176.094 -0.039 0.000 1.028 6 V CA -0.659 61.643 62.300 0.002 0.000 0.860 6 V CB 1.037 32.854 31.823 -0.011 0.000 0.990 6 V HN 0.374 nan 8.190 nan 0.000 0.453 7 L N 6.740 127.856 121.223 -0.179 0.000 2.289 7 L HA 0.608 4.949 4.340 0.002 0.000 0.285 7 L C -0.214 176.474 176.870 -0.304 0.000 1.049 7 L CA -0.250 54.361 54.840 -0.382 0.000 0.804 7 L CB 1.100 42.601 42.059 -0.930 0.000 1.195 7 L HN 0.486 nan 8.230 nan 0.000 0.428 8 I N 3.337 123.911 120.570 0.006 0.000 2.499 8 I HA 0.440 4.612 4.170 0.002 0.000 0.288 8 I C -0.078 176.231 176.117 0.319 0.000 1.048 8 I CA -0.630 60.768 61.300 0.164 0.000 1.062 8 I CB 2.004 40.055 38.000 0.085 0.000 1.238 8 I HN 0.477 nan 8.210 nan 0.000 0.426 9 R N 7.894 128.582 120.500 0.314 0.000 2.247 9 R HA 0.486 4.827 4.340 0.002 0.000 0.329 9 R C -2.649 173.707 176.300 0.092 0.000 1.014 9 R CA -1.492 54.706 56.100 0.165 0.000 0.907 9 R CB 1.137 31.467 30.300 0.049 0.000 1.146 9 R HN 0.266 nan 8.270 nan 0.000 0.499 10 P HA 0.160 nan 4.420 nan 0.000 0.280 10 P C -1.191 176.127 177.300 0.031 0.000 1.272 10 P CA -0.712 62.417 63.100 0.048 0.000 0.819 10 P CB 0.829 32.555 31.700 0.044 0.000 1.122 11 R N 0.147 120.660 120.500 0.023 0.000 2.570 11 R HA 0.176 4.517 4.340 0.002 0.000 0.277 11 R C 1.763 178.072 176.300 0.015 0.000 1.039 11 R CA 0.630 56.738 56.100 0.015 0.000 1.065 11 R CB -0.463 29.845 30.300 0.012 0.000 0.964 11 R HN 0.656 nan 8.270 nan 0.000 0.428 12 G N 3.878 112.684 108.800 0.011 0.000 2.833 12 G HA2 -0.487 3.474 3.960 0.002 0.000 0.226 12 G HA3 -0.487 3.474 3.960 0.002 0.000 0.226 12 G C 0.866 175.774 174.900 0.013 0.000 1.228 12 G CA 1.482 46.589 45.100 0.011 0.000 0.779 12 G HN 0.927 nan 8.290 nan 0.000 0.651 13 N N 0.167 118.874 118.700 0.011 0.000 2.626 13 N HA 0.000 4.742 4.740 0.002 0.000 0.193 13 N C 1.575 177.092 175.510 0.012 0.000 1.213 13 N CA 0.558 53.615 53.050 0.011 0.000 0.914 13 N CB 0.023 38.515 38.487 0.008 0.000 0.994 13 N HN 0.298 nan 8.380 nan 0.000 0.447 14 R N -0.363 120.146 120.500 0.015 0.000 2.437 14 R HA 0.262 4.603 4.340 0.002 0.000 0.257 14 R C 1.239 177.551 176.300 0.019 0.000 0.927 14 R CA -0.032 56.078 56.100 0.016 0.000 1.078 14 R CB -0.140 30.170 30.300 0.016 0.000 1.161 14 R HN 0.154 nan 8.270 nan 0.000 0.529 15 V N 1.599 121.526 119.914 0.022 0.000 2.219 15 V HA -0.342 3.780 4.120 0.002 0.000 0.248 15 V C 2.615 178.723 176.094 0.023 0.000 1.053 15 V CA 2.337 64.654 62.300 0.028 0.000 1.009 15 V CB -0.555 31.286 31.823 0.031 0.000 0.636 15 V HN 0.324 nan 8.190 nan 0.000 0.445 16 Q N -0.190 119.621 119.800 0.019 0.000 2.030 16 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 16 Q C 2.264 178.270 176.000 0.009 0.000 0.986 16 Q CA 2.226 58.037 55.803 0.014 0.000 0.843 16 Q CB -0.391 28.354 28.738 0.012 0.000 0.904 16 Q HN 0.621 nan 8.270 nan 0.000 0.420 17 A N 0.647 123.472 122.820 0.009 0.000 1.908 17 A HA -0.189 4.133 4.320 0.002 0.000 0.218 17 A C 2.074 179.661 177.584 0.005 0.000 1.181 17 A CA 1.501 53.541 52.037 0.005 0.000 0.627 17 A CB -0.802 18.202 19.000 0.006 0.000 0.818 17 A HN 0.479 nan 8.150 nan 0.000 0.445 18 L N -0.850 120.378 121.223 0.010 0.000 2.093 18 L HA -0.080 4.261 4.340 0.002 0.000 0.208 18 L C 2.820 179.693 176.870 0.006 0.000 1.085 18 L CA 0.909 55.755 54.840 0.011 0.000 0.755 18 L CB -0.673 41.397 42.059 0.019 0.000 0.904 18 L HN 0.497 nan 8.230 nan 0.000 0.435 19 G N -0.269 108.535 108.800 0.007 0.000 2.421 19 G HA2 -0.244 3.718 3.960 0.002 0.000 0.216 19 G HA3 -0.244 3.718 3.960 0.002 0.000 0.216 19 G C 1.398 176.286 174.900 -0.019 0.000 1.171 19 G CA 0.629 45.727 45.100 -0.004 0.000 0.775 19 G HN 0.399 nan 8.290 nan 0.000 0.543 20 E N 0.573 120.765 120.200 -0.014 0.000 2.118 20 E HA -0.051 4.300 4.350 0.002 0.000 0.195 20 E C 2.886 179.474 176.600 -0.019 0.000 0.992 20 E CA 0.845 57.234 56.400 -0.018 0.000 0.804 20 E CB -0.182 29.512 29.700 -0.011 0.000 0.741 20 E HN 0.424 nan 8.360 nan 0.000 0.458 21 A N 1.117 123.930 122.820 -0.012 0.000 1.873 21 A HA -0.144 4.177 4.320 0.002 0.000 0.215 21 A C 2.190 179.765 177.584 -0.016 0.000 1.186 21 A CA 1.044 53.074 52.037 -0.011 0.000 0.616 21 A CB -0.567 18.430 19.000 -0.005 0.000 0.823 21 A HN 0.132 nan 8.150 nan 0.000 0.442 22 I N 0.111 120.671 120.570 -0.016 0.000 2.361 22 I HA -0.273 3.898 4.170 0.002 0.000 0.251 22 I C 2.828 178.924 176.117 -0.036 0.000 1.133 22 I CA 0.904 62.192 61.300 -0.021 0.000 1.413 22 I CB -0.250 37.741 38.000 -0.015 0.000 1.073 22 I HN 0.346 nan 8.210 nan 0.000 0.424 23 A N 0.306 123.099 122.820 -0.045 0.000 2.019 23 A HA -0.176 4.145 4.320 0.002 0.000 0.219 23 A C 2.139 179.695 177.584 -0.047 0.000 1.164 23 A CA 1.487 53.488 52.037 -0.060 0.000 0.644 23 A CB -0.299 18.660 19.000 -0.067 0.000 0.805 23 A HN 0.344 nan 8.150 nan 0.000 0.449 24 E N -0.212 119.967 120.200 -0.034 0.000 2.385 24 E HA 0.108 4.459 4.350 0.002 0.000 0.194 24 E C 0.253 176.838 176.600 -0.025 0.000 1.013 24 E CA -0.057 56.326 56.400 -0.028 0.000 0.866 24 E CB -0.241 29.447 29.700 -0.021 0.000 0.832 24 E HN 0.621 nan 8.360 nan 0.000 0.500 25 L N 3.466 124.674 121.223 -0.026 0.000 2.499 25 L HA 0.010 4.351 4.340 0.002 0.000 0.273 25 L C -0.934 175.919 176.870 -0.027 0.000 1.195 25 L CA -1.076 53.749 54.840 -0.024 0.000 0.882 25 L CB -0.110 41.936 42.059 -0.023 0.000 1.133 25 L HN -0.110 nan 8.230 nan 0.000 0.483 26 P HA -0.214 nan 4.420 nan 0.000 0.216 26 P C 0.904 178.186 177.300 -0.030 0.000 1.153 26 P CA 1.436 64.521 63.100 -0.025 0.000 0.858 26 P CB 0.250 31.937 31.700 -0.021 0.000 0.789 27 Q N -0.791 118.990 119.800 -0.032 0.000 2.444 27 Q HA 0.063 4.405 4.340 0.002 0.000 0.206 27 Q C 0.396 176.367 176.000 -0.049 0.000 0.948 27 Q CA 0.253 56.033 55.803 -0.039 0.000 0.946 27 Q CB -0.305 28.410 28.738 -0.037 0.000 1.027 27 Q HN 0.088 nan 8.270 nan 0.000 0.513 28 V N 1.476 121.361 119.914 -0.048 0.000 2.313 28 V HA 0.185 4.307 4.120 0.002 0.000 0.252 28 V C 1.052 177.109 176.094 -0.062 0.000 1.112 28 V CA 0.151 62.417 62.300 -0.057 0.000 0.984 28 V CB 0.036 31.828 31.823 -0.052 0.000 1.157 28 V HN 0.297 nan 8.190 nan 0.000 0.493 29 A N 4.520 127.302 122.820 -0.064 0.000 1.902 29 A HA -0.039 4.282 4.320 0.002 0.000 0.217 29 A C 0.846 178.390 177.584 -0.066 0.000 1.181 29 A CA 1.157 53.160 52.037 -0.055 0.000 0.623 29 A CB 0.044 19.014 19.000 -0.049 0.000 0.818 29 A HN 0.746 nan 8.150 nan 0.000 0.443 30 E N -2.110 118.041 120.200 -0.082 0.000 2.372 30 E HA 0.502 4.853 4.350 0.002 0.000 0.279 30 E C -1.666 174.805 176.600 -0.215 0.000 0.946 30 E CA -0.538 55.763 56.400 -0.166 0.000 0.769 30 E CB 2.278 31.962 29.700 -0.027 0.000 1.230 30 E HN 0.317 nan 8.360 nan 0.000 0.442 31 V N 1.968 121.613 119.914 -0.448 0.000 2.888 31 V HA 0.693 4.814 4.120 0.002 0.000 0.309 31 V C -2.158 173.608 176.094 -0.546 0.000 1.114 31 V CA -0.300 61.812 62.300 -0.312 0.000 0.940 31 V CB 1.396 33.139 31.823 -0.134 0.000 1.021 31 V HN 0.720 nan 8.190 nan 0.000 0.426 32 Y N 2.135 122.454 120.300 0.031 0.000 2.588 32 Y HA 0.666 5.217 4.550 0.002 0.000 0.343 32 Y C 0.298 176.219 175.900 0.036 0.000 1.065 32 Y CA -0.688 57.431 58.100 0.032 0.000 1.038 32 Y CB 2.363 40.845 38.460 0.036 0.000 1.297 32 Y HN 0.658 nan 8.280 nan 0.000 0.467 33 S N 1.612 117.436 115.700 0.207 0.000 2.499 33 S HA 0.705 5.176 4.470 0.002 0.000 0.279 33 S C -0.840 173.839 174.600 0.132 0.000 1.219 33 S CA -0.578 57.705 58.200 0.137 0.000 1.062 33 S CB 0.026 63.284 63.200 0.096 0.000 0.978 33 S HN 0.544 nan 8.310 nan 0.000 0.489 34 V N 2.205 122.182 119.914 0.106 0.000 3.001 34 V HA 0.816 4.937 4.120 0.002 0.000 0.314 34 V C 0.259 176.388 176.094 0.059 0.000 1.099 34 V CA -1.030 61.315 62.300 0.075 0.000 0.989 34 V CB 1.163 33.033 31.823 0.079 0.000 1.040 34 V HN 0.830 nan 8.190 nan 0.000 0.434 35 T N -0.255 114.321 114.554 0.037 0.000 2.813 35 T HA 0.747 5.098 4.350 0.002 0.000 0.297 35 T C 0.599 175.324 174.700 0.040 0.000 1.036 35 T CA 0.493 62.611 62.100 0.030 0.000 1.044 35 T CB 0.791 69.666 68.868 0.013 0.000 0.993 35 T HN 2.766 nan 8.240 nan 0.000 0.535 36 G N 1.830 110.649 108.800 0.032 0.000 2.373 36 G HA2 0.073 4.035 3.960 0.002 0.000 0.634 36 G HA3 0.073 4.035 3.960 0.002 0.000 0.634 36 G C -2.339 172.574 174.900 0.022 0.000 1.267 36 G CA -0.386 44.736 45.100 0.037 0.000 1.008 36 G HN 0.636 nan 8.290 nan 0.000 0.497 37 P HA 0.158 nan 4.420 nan 0.000 0.223 37 P C 0.206 177.358 177.300 -0.246 0.000 1.151 37 P CA 1.045 64.075 63.100 -0.117 0.000 0.787 37 P CB 0.020 31.639 31.700 -0.136 0.000 0.788 38 Y N -0.599 119.711 120.300 0.017 0.000 2.496 38 Y HA 0.211 4.762 4.550 0.002 0.000 0.331 38 Y C 1.459 177.376 175.900 0.028 0.000 1.140 38 Y CA -0.445 57.669 58.100 0.024 0.000 1.166 38 Y CB 1.000 39.479 38.460 0.031 0.000 1.249 38 Y HN -0.249 nan 8.280 nan 0.000 0.479 39 D N 0.695 121.215 120.400 0.201 0.000 2.380 39 D HA 0.189 4.830 4.640 0.002 0.000 0.212 39 D C -0.392 175.983 176.300 0.125 0.000 1.021 39 D CA 0.794 54.867 54.000 0.123 0.000 0.884 39 D CB 0.692 41.543 40.800 0.084 0.000 1.001 39 D HN 0.280 nan 8.370 nan 0.000 0.506 40 L N 0.241 121.549 121.223 0.143 0.000 2.371 40 L HA 0.538 4.879 4.340 0.002 0.000 0.262 40 L C -0.984 175.956 176.870 0.116 0.000 1.006 40 L CA -0.915 53.998 54.840 0.120 0.000 0.818 40 L CB 3.294 45.406 42.059 0.088 0.000 1.354 40 L HN -0.375 nan 8.230 nan 0.000 0.415 41 V N 1.157 121.149 119.914 0.130 0.000 2.577 41 V HA 0.768 4.889 4.120 0.002 0.000 0.303 41 V C -0.356 175.815 176.094 0.128 0.000 1.042 41 V CA -0.615 61.761 62.300 0.127 0.000 0.872 41 V CB 1.768 33.693 31.823 0.171 0.000 0.998 41 V HN 0.812 nan 8.190 nan 0.000 0.423 42 A N 4.539 127.405 122.820 0.077 0.000 2.317 42 A HA 0.875 5.197 4.320 0.002 0.000 0.327 42 A C -0.986 176.617 177.584 0.032 0.000 1.178 42 A CA -0.503 51.556 52.037 0.036 0.000 0.817 42 A CB 1.207 20.204 19.000 -0.005 0.000 1.189 42 A HN 0.892 nan 8.150 nan 0.000 0.489 43 L N 3.614 124.840 121.223 0.005 0.000 2.282 43 L HA 0.716 5.058 4.340 0.002 0.000 0.288 43 L C -0.886 175.900 176.870 -0.139 0.000 1.033 43 L CA -0.047 54.727 54.840 -0.111 0.000 0.807 43 L CB 1.498 43.535 42.059 -0.036 0.000 1.209 43 L HN 0.415 nan 8.230 nan 0.000 0.423 44 V N 5.278 125.069 119.914 -0.206 0.000 2.735 44 V HA 0.694 4.815 4.120 0.002 0.000 0.310 44 V C -0.585 175.418 176.094 -0.151 0.000 1.061 44 V CA -0.825 61.391 62.300 -0.140 0.000 0.913 44 V CB 1.984 33.744 31.823 -0.105 0.000 1.005 44 V HN 0.671 nan 8.190 nan 0.000 0.428 45 R N 4.654 125.092 120.500 -0.102 0.000 2.437 45 R HA 0.754 5.096 4.340 0.002 0.000 0.310 45 R C -1.372 174.892 176.300 -0.060 0.000 0.955 45 R CA -0.519 55.530 56.100 -0.085 0.000 0.851 45 R CB 1.782 32.041 30.300 -0.069 0.000 1.161 45 R HN 0.594 nan 8.270 nan 0.000 0.446 46 L N 2.285 123.476 121.223 -0.053 0.000 2.354 46 L HA 0.457 4.798 4.340 0.002 0.000 0.269 46 L C 1.386 178.238 176.870 -0.029 0.000 1.005 46 L CA -0.829 53.989 54.840 -0.037 0.000 0.819 46 L CB 2.160 44.199 42.059 -0.033 0.000 1.311 46 L HN 0.557 nan 8.230 nan 0.000 0.423 47 K N -0.477 119.910 120.400 -0.022 0.000 2.186 47 K HA 0.116 4.437 4.320 0.002 0.000 0.202 47 K C -0.060 176.532 176.600 -0.013 0.000 1.052 47 K CA 0.676 56.952 56.287 -0.017 0.000 0.965 47 K CB 0.255 32.746 32.500 -0.015 0.000 0.746 47 K HN 0.606 nan 8.250 nan 0.000 0.457 48 D N -0.979 119.414 120.400 -0.012 0.000 2.581 48 D HA 0.092 4.734 4.640 0.002 0.000 0.232 48 D C 0.650 176.945 176.300 -0.008 0.000 1.143 48 D CA -0.613 53.382 54.000 -0.008 0.000 0.881 48 D CB 2.301 43.097 40.800 -0.008 0.000 1.500 48 D HN -0.098 nan 8.370 nan 0.000 0.458 49 V N 0.311 120.223 119.914 -0.003 0.000 2.759 49 V HA -0.050 4.071 4.120 0.002 0.000 0.256 49 V C 1.761 177.853 176.094 -0.003 0.000 1.080 49 V CA 1.380 63.679 62.300 -0.001 0.000 1.101 49 V CB -0.423 31.404 31.823 0.007 0.000 0.698 49 V HN 0.683 nan 8.190 nan 0.000 0.477 50 E N 1.515 121.713 120.200 -0.004 0.000 2.171 50 E HA -0.297 4.054 4.350 0.002 0.000 0.197 50 E C 2.049 178.646 176.600 -0.006 0.000 0.997 50 E CA 2.005 58.403 56.400 -0.004 0.000 0.810 50 E CB -0.284 29.413 29.700 -0.005 0.000 0.738 50 E HN 0.823 nan 8.360 nan 0.000 0.467 51 E N 0.221 120.415 120.200 -0.009 0.000 2.396 51 E HA -0.156 4.195 4.350 0.002 0.000 0.200 51 E C 2.141 178.734 176.600 -0.012 0.000 1.023 51 E CA 0.324 56.717 56.400 -0.012 0.000 0.857 51 E CB -0.129 29.562 29.700 -0.016 0.000 0.775 51 E HN 0.365 nan 8.360 nan 0.000 0.525 52 L N 0.578 121.795 121.223 -0.010 0.000 2.275 52 L HA -0.186 4.155 4.340 0.002 0.000 0.215 52 L C 2.126 178.993 176.870 -0.005 0.000 1.119 52 L CA 0.829 55.664 54.840 -0.008 0.000 0.790 52 L CB -0.234 41.823 42.059 -0.003 0.000 0.919 52 L HN 0.099 nan 8.230 nan 0.000 0.443 53 D N 0.150 120.547 120.400 -0.004 0.000 2.084 53 D HA -0.214 4.427 4.640 0.002 0.000 0.194 53 D C 1.758 178.056 176.300 -0.004 0.000 0.990 53 D CA 1.507 55.505 54.000 -0.003 0.000 0.826 53 D CB 0.139 40.938 40.800 -0.002 0.000 0.971 53 D HN 0.235 nan 8.370 nan 0.000 0.453 54 D N -0.069 120.328 120.400 -0.006 0.000 2.084 54 D HA -0.149 4.492 4.640 0.002 0.000 0.194 54 D C 2.157 178.452 176.300 -0.009 0.000 0.990 54 D CA 0.973 54.968 54.000 -0.008 0.000 0.826 54 D CB -0.464 40.330 40.800 -0.010 0.000 0.971 54 D HN 0.186 nan 8.370 nan 0.000 0.453 55 V N 0.623 120.530 119.914 -0.012 0.000 2.407 55 V HA -0.143 3.978 4.120 0.002 0.000 0.245 55 V C 2.206 178.294 176.094 -0.010 0.000 1.041 55 V CA 1.143 63.434 62.300 -0.014 0.000 1.040 55 V CB 0.206 32.016 31.823 -0.022 0.000 0.671 55 V HN -0.014 nan 8.190 nan 0.000 0.455 56 V N -0.493 119.417 119.914 -0.007 0.000 2.403 56 V HA -0.088 4.034 4.120 0.002 0.000 0.239 56 V C 2.556 178.652 176.094 0.003 0.000 1.041 56 V CA 2.082 64.382 62.300 -0.001 0.000 1.051 56 V CB -0.822 31.001 31.823 -0.000 0.000 0.704 56 V HN 0.549 nan 8.190 nan 0.000 0.472 57 T N 0.282 114.838 114.554 0.003 0.000 2.622 57 T HA -0.247 4.104 4.350 0.002 0.000 0.266 57 T C 1.886 176.588 174.700 0.004 0.000 1.047 57 T CA 2.006 64.109 62.100 0.005 0.000 1.159 57 T CB -0.245 68.625 68.868 0.004 0.000 0.863 57 T HN 0.514 nan 8.240 nan 0.000 0.422 58 Q N 0.260 120.061 119.800 0.001 0.000 2.013 58 Q HA 0.139 4.480 4.340 0.002 0.000 0.195 58 Q C 2.886 178.886 176.000 -0.000 0.000 0.974 58 Q CA 1.021 56.824 55.803 0.000 0.000 0.826 58 Q CB -0.654 28.083 28.738 -0.002 0.000 0.895 58 Q HN 0.535 nan 8.270 nan 0.000 0.448 59 G N 1.195 109.993 108.800 -0.003 0.000 2.491 59 G HA2 -0.245 3.716 3.960 0.002 0.000 0.218 59 G HA3 -0.245 3.716 3.960 0.002 0.000 0.218 59 G C 1.395 176.294 174.900 -0.001 0.000 1.180 59 G CA 1.021 46.118 45.100 -0.004 0.000 0.774 59 G HN 0.201 nan 8.290 nan 0.000 0.562 60 I N -0.477 120.094 120.570 0.001 0.000 2.947 60 I HA 0.180 4.351 4.170 0.002 0.000 0.263 60 I C 2.367 178.491 176.117 0.011 0.000 1.130 60 I CA 0.105 61.408 61.300 0.006 0.000 1.448 60 I CB 0.072 38.076 38.000 0.006 0.000 1.222 60 I HN 0.046 nan 8.210 nan 0.000 0.453 61 L N 0.705 121.935 121.223 0.012 0.000 2.465 61 L HA -0.085 4.257 4.340 0.002 0.000 0.224 61 L C 2.356 179.234 176.870 0.013 0.000 1.145 61 L CA 0.930 55.779 54.840 0.016 0.000 0.834 61 L CB -0.336 41.733 42.059 0.016 0.000 0.944 61 L HN 0.322 nan 8.230 nan 0.000 0.451 62 S N -1.015 114.690 115.700 0.009 0.000 2.558 62 S HA 0.124 4.596 4.470 0.002 0.000 0.217 62 S C 0.687 175.291 174.600 0.008 0.000 0.975 62 S CA -0.300 57.904 58.200 0.008 0.000 0.912 62 S CB -0.199 63.004 63.200 0.005 0.000 0.776 62 S HN 0.208 nan 8.310 nan 0.000 0.526 63 L N 2.497 123.726 121.223 0.009 0.000 2.350 63 L HA 0.450 4.791 4.340 0.002 0.000 0.275 63 L C 0.295 177.172 176.870 0.012 0.000 1.099 63 L CA -0.685 54.161 54.840 0.009 0.000 0.808 63 L CB 0.931 42.996 42.059 0.010 0.000 1.149 63 L HN 0.305 nan 8.230 nan 0.000 0.442 64 E N 1.731 121.937 120.200 0.010 0.000 2.331 64 E HA 0.482 4.833 4.350 0.002 0.000 0.272 64 E C 0.756 177.364 176.600 0.014 0.000 1.036 64 E CA 0.199 56.606 56.400 0.011 0.000 0.864 64 E CB 1.395 31.100 29.700 0.009 0.000 1.035 64 E HN 0.699 nan 8.360 nan 0.000 0.408 65 G N 2.099 110.908 108.800 0.015 0.000 2.234 65 G HA2 -0.268 3.694 3.960 0.002 0.000 0.235 65 G HA3 -0.268 3.694 3.960 0.002 0.000 0.235 65 G C 0.181 175.095 174.900 0.024 0.000 0.997 65 G CA -0.072 45.038 45.100 0.017 0.000 0.623 65 G HN 1.440 nan 8.290 nan 0.000 0.514 66 V N -0.517 119.414 119.914 0.027 0.000 2.397 66 V HA 0.649 4.771 4.120 0.002 0.000 0.262 66 V C 1.085 177.203 176.094 0.039 0.000 1.047 66 V CA 0.735 63.057 62.300 0.038 0.000 1.003 66 V CB 0.929 32.776 31.823 0.038 0.000 1.037 66 V HN 0.426 nan 8.190 nan 0.000 0.480 67 E N 3.801 124.028 120.200 0.044 0.000 2.060 67 E HA 0.163 4.514 4.350 0.002 0.000 0.189 67 E C 0.469 177.101 176.600 0.053 0.000 0.974 67 E CA 0.498 56.920 56.400 0.038 0.000 0.808 67 E CB 0.294 30.009 29.700 0.024 0.000 0.768 67 E HN 0.659 nan 8.360 nan 0.000 0.453 68 R N -0.068 120.483 120.500 0.086 0.000 2.808 68 R HA 0.500 4.841 4.340 0.002 0.000 0.272 68 R C -0.843 175.573 176.300 0.193 0.000 0.995 68 R CA -0.376 55.801 56.100 0.129 0.000 0.917 68 R CB 2.113 32.489 30.300 0.127 0.000 1.217 68 R HN -0.075 nan 8.270 nan 0.000 0.471 69 T N 0.791 115.446 114.554 0.168 0.000 2.933 69 T HA 0.372 4.723 4.350 0.002 0.000 0.305 69 T C -1.629 173.105 174.700 0.055 0.000 1.092 69 T CA -0.587 61.572 62.100 0.098 0.000 1.008 69 T CB 1.937 70.836 68.868 0.052 0.000 1.102 69 T HN 0.631 nan 8.240 nan 0.000 0.469 70 E N 1.716 121.873 120.200 -0.071 0.000 2.291 70 E HA 0.509 4.860 4.350 0.002 0.000 0.276 70 E C -1.453 175.090 176.600 -0.095 0.000 0.896 70 E CA -0.554 55.796 56.400 -0.083 0.000 0.774 70 E CB 1.462 31.086 29.700 -0.126 0.000 1.227 70 E HN 0.449 nan 8.360 nan 0.000 0.413 71 T N 4.692 119.232 114.554 -0.023 0.000 2.758 71 T HA 0.378 4.729 4.350 0.002 0.000 0.285 71 T C -0.844 173.883 174.700 0.044 0.000 0.981 71 T CA -0.536 61.569 62.100 0.008 0.000 0.965 71 T CB 0.404 69.282 68.868 0.016 0.000 0.927 71 T HN 0.280 nan 8.240 nan 0.000 0.448 72 L N 4.508 125.784 121.223 0.089 0.000 2.287 72 L HA 0.427 4.768 4.340 0.002 0.000 0.280 72 L C -0.295 176.688 176.870 0.189 0.000 1.055 72 L CA -0.524 54.398 54.840 0.137 0.000 0.863 72 L CB 0.505 42.650 42.059 0.143 0.000 1.245 72 L HN 0.506 nan 8.230 nan 0.000 0.432 73 L N 3.543 124.859 121.223 0.155 0.000 2.290 73 L HA 0.640 4.981 4.340 0.002 0.000 0.284 73 L C 0.505 177.493 176.870 0.198 0.000 1.078 73 L CA -0.014 54.915 54.840 0.148 0.000 0.815 73 L CB 0.967 43.098 42.059 0.121 0.000 1.162 73 L HN 0.673 nan 8.230 nan 0.000 0.435 74 A N 5.165 128.071 122.820 0.144 0.000 2.409 74 A HA 0.375 4.696 4.320 0.002 0.000 0.267 74 A C 0.171 177.809 177.584 0.089 0.000 1.127 74 A CA -0.144 51.939 52.037 0.078 0.000 0.795 74 A CB -0.368 18.675 19.000 0.071 0.000 1.061 74 A HN 0.864 nan 8.150 nan 0.000 0.502 75 F N 0.731 120.698 119.950 0.028 0.000 2.706 75 F HA 0.498 5.026 4.527 0.002 0.000 0.308 75 F C 0.510 176.286 175.800 -0.041 0.000 1.095 75 F CA -0.496 57.502 58.000 -0.003 0.000 1.244 75 F CB 0.367 39.371 39.000 0.006 0.000 1.063 75 F HN 0.475 nan 8.300 nan 0.000 0.582 76 R N 1.472 121.780 120.500 -0.320 0.000 2.515 76 R HA 0.684 5.025 4.340 0.002 0.000 0.278 76 R C -1.505 174.526 176.300 -0.448 0.000 1.107 76 R CA -0.558 55.333 56.100 -0.349 0.000 0.945 76 R CB 1.938 31.997 30.300 -0.402 0.000 1.219 76 R HN 0.194 nan 8.270 nan 0.000 0.434 77 A N 3.501 126.091 122.820 -0.383 0.000 2.310 77 A HA 0.517 4.838 4.320 0.002 0.000 0.299 77 A C -1.370 175.920 177.584 -0.490 0.000 1.147 77 A CA -0.299 51.562 52.037 -0.294 0.000 0.818 77 A CB 0.376 19.294 19.000 -0.136 0.000 1.096 77 A HN 0.657 nan 8.150 nan 0.000 0.495 78 Y N 3.241 123.527 120.300 -0.024 0.000 2.712 78 Y HA 0.376 4.927 4.550 0.002 0.000 0.328 78 Y C -1.325 174.570 175.900 -0.009 0.000 0.995 78 Y CA -1.564 56.526 58.100 -0.018 0.000 1.283 78 Y CB 0.246 38.691 38.460 -0.025 0.000 1.092 78 Y HN 0.671 nan 8.280 nan 0.000 0.519 79 P HA 0.431 nan 4.420 nan 0.000 0.307 79 P C -0.038 177.298 177.300 0.059 0.000 1.306 79 P CA -0.522 62.611 63.100 0.055 0.000 0.742 79 P CB 0.807 32.520 31.700 0.022 0.000 1.349 80 R N 0.000 120.523 120.500 0.038 0.000 2.786 80 R HA 0.000 4.341 4.340 0.002 0.000 0.208 80 R CA 0.000 56.118 56.100 0.030 0.000 0.921 80 R CB 0.000 30.318 30.300 0.030 0.000 0.687 80 R HN 0.000 nan 8.270 nan 0.000 0.535